# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_IKmjs227_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1969777'
loop_
_audit_author_name
_audit_author_address
'Daniel Kratzert'
;Albert Ludwigs Universitaet Freiburg
Germany
;
_audit_update_record             
;
2019-12-03 deposited with the CCDC.	2020-01-13 downloaded from the CCDC.
;
_audit_creation_method           'FinalCif by Daniel Kratzert, Freiburg 2019'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C66 H30 Al3 Ba F89 O9'
_chemical_formula_moiety         'C24 Al2 F55 O6, C30 H12 Al Ba F34 O3, C12 H18'
_chemical_formula_weight         2876.18
_chemical_melting_point          ?
_chemical_absolute_configuration ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P c'
_space_group_name_Hall           'P -2yc'
_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+1/2'

_cell_length_a                   28.173(3)
_cell_length_b                   16.4313(17)
_cell_length_c                   20.453(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.107(4)
_cell_angle_gamma                90
_cell_volume                     9467.8(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9427
_cell_measurement_theta_min      2.458
_cell_measurement_theta_max      26.803
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.018
_exptl_crystal_F_000             5576
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    0.676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.674
_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      ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?
_olex2_diffrn_ambient_temperature_device ?
_diffrn_radiation_probe          ?
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              ?
_diffrn_source_voltage           50.0
_diffrn_source_current           0.6
_diffrn_detector                 ?
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker SMART APEX2 QUAZAR'
_diffrn_measurement_method       'ω and ? scans'
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            241837
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_theta_min         0.723
_diffrn_reflns_theta_max         27.080
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             41457
_reflns_number_gt                39096
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    1.000
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection       
'Bruker BIS 2015.5.1.2/11-Jun-2015 P2 && APEX2_2014.11-0'
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_reduction        'SAINT V8.38A'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'FinalCif by Daniel Kratzert, Freiburg 2019'
_refine_special_details          
;
 Refined as a 4-component inversion 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)+(0.0450P)²+5.8580P] 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         41457
_refine_ls_number_parameters     3041
_refine_ls_number_restraints     48470
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_ref         0.0768
_refine_ls_wR_factor_gt          0.0751
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_restrained_S_all      0.774
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_details 
;
 Twinning involves inversion, so Flack parameter cannot be determined
;

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'
H H 0.0000 0.0000 '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'
Ba Ba -0.3244 2.2819 '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'
O O 0.0106 0.0060 '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.
;
_vrf_PLAT412_IKmjs227_0m_a       
;
PROBLEM: Short Intra XH3 .. XHn     H7B_26   ..H8C_26   .       1.77 Ang.  
RESPONSE: This is inherent to the structure as residual density
around the carbon atoms does not allow for finding distinct positions for
the Hydrogen atoms. The position of the Hydrogen Atoms is therefore
somewhat arbitrary.
;

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
C1_25 C 0.2403(3) 0.3054(5) 0.6089(4) 0.0286(17) Uani 1 1 d . . . . .
C2_25 C 0.2334(3) 0.2426(5) 0.5650(4) 0.0270(16) Uani 1 1 d . . . . .
C3_25 C 0.1884(3) 0.2184(6) 0.5459(4) 0.038(2) Uani 1 1 d . . . . .
H3_25 H 0.183707 0.174988 0.515913 0.045 Uiso 1 1 calc R U . . .
C4_25 C 0.1511(3) 0.2604(6) 0.5724(5) 0.041(2) Uani 1 1 d . . . . .
H4_25 H 0.119621 0.246465 0.559737 0.050 Uiso 1 1 calc R U . . .
C5_25 C 0.1580(3) 0.3222(6) 0.6168(5) 0.039(2) Uani 1 1 d . . . . .
H5_25 H 0.131310 0.349301 0.635049 0.046 Uiso 1 1 calc R U . . .
C6_25 C 0.2026(3) 0.3451(5) 0.6349(4) 0.0343(19) Uani 1 1 d . . . . .
H6_25 H 0.207303 0.388119 0.665259 0.041 Uiso 1 1 calc R U . . .
F1_25 F 0.28663(16) 0.3233(3) 0.6247(2) 0.0341(11) Uani 1 1 d . . . . .
F2_25 F 0.27352(16) 0.2046(3) 0.5408(2) 0.0383(12) Uani 1 1 d . . . . .
C1_24 C 0.4301(3) 0.4622(5) 0.7037(4) 0.0344(18) Uani 1 1 d . . . A 1
C2_24 C 0.3877(3) 0.4467(5) 0.6741(4) 0.0322(17) Uani 1 1 d . . . A 1
C3_24 C 0.3571(3) 0.5077(5) 0.6545(4) 0.037(2) Uani 1 1 d . . . A 1
H3_24 H 0.326864 0.495372 0.636241 0.045 Uiso 1 1 calc R U . A 1
C4_24 C 0.3718(4) 0.5861(7) 0.6622(5) 0.052(3) Uani 1 1 d . . . A 1
H4_24 H 0.352447 0.629309 0.646492 0.063 Uiso 1 1 calc R U . A 1
C5_24 C 0.4153(4) 0.6040(6) 0.6931(4) 0.052(3) Uani 1 1 d . . . A 1
H5_24 H 0.424390 0.659034 0.699962 0.063 Uiso 1 1 calc R U . A 1
C6_24 C 0.4450(3) 0.5415(6) 0.7137(5) 0.043(2) Uani 1 1 d . . . A 1
H6_24 H 0.474608 0.552838 0.733988 0.052 Uiso 1 1 calc R U . A 1
F1_24 F 0.4581(2) 0.4003(5) 0.7230(4) 0.078(2) Uani 1 1 d . . . A 1
F2_24 F 0.37461(17) 0.3662(3) 0.6644(2) 0.0347(11) Uani 1 1 d . . . A 1
C1_23 C 0.5010(3) 0.2384(5) 0.5306(4) 0.0261(17) Uani 1 1 d . . . . .
C2_23 C 0.4980(2) 0.2993(4) 0.5745(4) 0.0252(15) Uani 1 1 d . . . . .
C3_23 C 0.5381(3) 0.3356(5) 0.5996(4) 0.0330(17) Uani 1 1 d . . . . .
H3_23 H 0.535888 0.379000 0.630143 0.040 Uiso 1 1 calc R U . . .
C4_23 C 0.5813(3) 0.3073(5) 0.5791(5) 0.036(2) Uani 1 1 d . . . . .
H4_23 H 0.609406 0.330320 0.596979 0.044 Uiso 1 1 calc R U . . .
C5_23 C 0.5850(3) 0.2460(5) 0.5331(5) 0.0320(18) Uani 1 1 d . . . . .
H5_23 H 0.615504 0.228714 0.519038 0.038 Uiso 1 1 calc R U . . .
C6_23 C 0.5448(3) 0.2095(5) 0.5072(4) 0.0332(18) Uani 1 1 d . . . . .
H6_23 H 0.546713 0.167297 0.475561 0.040 Uiso 1 1 calc R U . . .
F1_23 F 0.45907(15) 0.2035(3) 0.5084(2) 0.0305(10) Uani 1 1 d . . . . .
F2_23 F 0.45362(15) 0.3224(3) 0.5946(2) 0.0331(11) Uani 1 1 d . . . . .
C1_21 C 0.9991(3) 0.2646(4) 0.3744(4) 0.0266(17) Uani 1 1 d . . . . .
C2_21 C 0.9953(3) 0.2046(5) 0.3291(4) 0.0275(17) Uani 1 1 d . . . . .
C3_21 C 1.0345(3) 0.1657(5) 0.3032(4) 0.0295(17) Uani 1 1 d . . . . .
H3_21 H 1.031148 0.123797 0.271527 0.035 Uiso 1 1 calc R U . . .
C4_21 C 1.0794(3) 0.1904(5) 0.3256(4) 0.0309(18) Uani 1 1 d . . . . .
H4_21 H 1.107139 0.164001 0.309975 0.037 Uiso 1 1 calc R U . . .
C5_21 C 1.0833(3) 0.2531(5) 0.3702(5) 0.037(2) Uani 1 1 d . . . . .
H5_21 H 1.113965 0.270806 0.383269 0.044 Uiso 1 1 calc R U . . .
C6_21 C 1.0433(3) 0.2913(5) 0.3967(4) 0.0305(17) Uani 1 1 d . . . . .
H6_21 H 1.046085 0.333338 0.428348 0.037 Uiso 1 1 calc R U . . .
F1_21 F 0.95829(15) 0.2986(3) 0.3976(2) 0.0279(10) Uani 1 1 d . . . . .
F2_21 F 0.95030(15) 0.1825(3) 0.3102(2) 0.0311(10) Uani 1 1 d . . . . .
C1_20 C 0.9281(3) 0.0505(5) 0.2044(4) 0.0312(17) Uani 1 1 d . . . . .
C2_20 C 0.8843(3) 0.0614(5) 0.2321(4) 0.0285(16) Uani 1 1 d . . . . .
C3_20 C 0.8575(3) -0.0020(6) 0.2539(4) 0.039(2) Uani 1 1 d . . . . .
H3_20 H 0.827461 0.007583 0.273513 0.047 Uiso 1 1 calc R U . . .
C4_20 C 0.8748(4) -0.0825(6) 0.2469(4) 0.040(2) Uani 1 1 d . . . . .
H4_20 H 0.856588 -0.128014 0.260589 0.048 Uiso 1 1 calc R U . . .
C5_20 C 0.9196(4) -0.0925(5) 0.2193(4) 0.041(2) Uani 1 1 d . . . . .
H5_20 H 0.932223 -0.145836 0.215561 0.050 Uiso 1 1 calc R U . . .
C6_20 C 0.9465(3) -0.0270(6) 0.1969(4) 0.0377(19) Uani 1 1 d . . . . .
H6_20 H 0.976583 -0.035300 0.177007 0.045 Uiso 1 1 calc R U . . .
F1_20 F 0.9524(2) 0.1156(4) 0.1828(3) 0.0524(14) Uani 1 1 d . . . . .
F2_20 F 0.86869(18) 0.1400(3) 0.2399(2) 0.0355(11) Uani 1 1 d . . . . .
C1_19 C 0.7368(3) 0.1958(5) 0.3074(4) 0.0275(16) Uani 1 1 d . . . . .
C2_19 C 0.7308(3) 0.2517(5) 0.3558(4) 0.0281(18) Uani 1 1 d . . . . .
C3_19 C 0.6870(3) 0.2739(5) 0.3777(4) 0.0295(17) Uani 1 1 d . . . . .
H3_19 H 0.683389 0.313249 0.411284 0.035 Uiso 1 1 calc R U . . .
C4_19 C 0.6481(3) 0.2367(5) 0.3489(5) 0.036(2) Uani 1 1 d . . . . .
H4_19 H 0.617014 0.250196 0.363340 0.043 Uiso 1 1 calc R U . . .
C5_19 C 0.6541(3) 0.1795(5) 0.2989(5) 0.038(2) Uani 1 1 d . . . . .
H5_19 H 0.627092 0.154999 0.279138 0.046 Uiso 1 1 calc R U . . .
C6_19 C 0.6986(3) 0.1589(5) 0.2784(5) 0.038(2) Uani 1 1 d . . . . .
H6_19 H 0.703007 0.119805 0.244771 0.046 Uiso 1 1 calc R U . . .
F1_19 F 0.78288(16) 0.1793(3) 0.2886(2) 0.0366(11) Uani 1 1 d . . . . .
F2_19 F 0.77116(16) 0.2863(3) 0.3823(2) 0.0330(10) Uani 1 1 d . . . . .
O1_18 O 0.82027(18) 0.3207(3) 0.5721(3) 0.0252(11) Uani 1 1 d D U . . .
C1_18 C 0.7765(2) 0.3485(4) 0.5855(3) 0.0269(15) Uani 1 1 d D U . . .
C2_18 C 0.7655(3) 0.4265(5) 0.5446(4) 0.0380(18) Uani 1 1 d D U . . .
F1_18 F 0.75572(18) 0.4061(3) 0.4819(2) 0.0426(12) Uani 1 1 d D U . . .
F2_18 F 0.72818(19) 0.4669(3) 0.5679(3) 0.0597(15) Uani 1 1 d D U . . .
F3_18 F 0.80283(19) 0.4751(3) 0.5434(3) 0.0461(13) Uani 1 1 d D U . . .
C3_18 C 0.7732(3) 0.3695(5) 0.6596(4) 0.0444(19) Uani 1 1 d D U . . .
F4_18 F 0.7948(2) 0.3126(4) 0.6958(2) 0.0551(14) Uani 1 1 d D U . . .
F5_18 F 0.7945(2) 0.4399(4) 0.6723(3) 0.0578(15) Uani 1 1 d D U . . .
F6_18 F 0.7282(2) 0.3754(4) 0.6801(3) 0.0634(16) Uani 1 1 d D U . . .
C4_18 C 0.7394(3) 0.2813(5) 0.5695(4) 0.0352(17) Uani 1 1 d D U . . .
F7_18 F 0.73964(19) 0.2231(3) 0.6156(3) 0.0491(13) Uani 1 1 d D U . . .
F8_18 F 0.69550(16) 0.3102(4) 0.5639(3) 0.0572(14) Uani 1 1 d D U . . .
F9_18 F 0.75039(17) 0.2455(3) 0.5127(2) 0.0378(11) Uani 1 1 d D U . . .
O1_17 O 0.91911(17) 0.3073(3) 0.5535(2) 0.0236(11) Uani 1 1 d D U . . .
C1_17 C 0.9488(2) 0.3547(4) 0.5889(3) 0.0266(15) Uani 1 1 d D U . . .
C2_17 C 0.9572(3) 0.4366(4) 0.5533(4) 0.0337(17) Uani 1 1 d D U . . .
F1_17 F 0.91619(18) 0.4665(3) 0.5314(3) 0.0415(12) Uani 1 1 d D U . . .
F2_17 F 0.97621(18) 0.4943(3) 0.5911(3) 0.0472(12) Uani 1 1 d D U . . .
F3_17 F 0.98585(19) 0.4268(3) 0.5015(2) 0.0422(12) Uani 1 1 d D U . . .
C3_17 C 0.9966(3) 0.3091(5) 0.5971(4) 0.0403(19) Uani 1 1 d D U . . .
F4_17 F 0.99268(19) 0.2490(3) 0.6410(3) 0.0463(13) Uani 1 1 d D U . . .
F5_17 F 1.00978(17) 0.2749(3) 0.5407(3) 0.0444(13) Uani 1 1 d D U . . .
F6_17 F 1.03169(17) 0.3581(3) 0.6163(3) 0.0538(14) Uani 1 1 d D U . . .
C4_17 C 0.9276(3) 0.3722(5) 0.6576(4) 0.0441(19) Uani 1 1 d D U . . .
F7_17 F 0.9074(2) 0.3041(3) 0.6822(2) 0.0509(14) Uani 1 1 d D U . . .
F8_17 F 0.9608(2) 0.3959(4) 0.7008(2) 0.0634(17) Uani 1 1 d D U . . .
F9_17 F 0.89439(19) 0.4292(3) 0.6551(3) 0.0504(13) Uani 1 1 d D U . . .
O1_16 O 0.86139(18) 0.2030(3) 0.4786(2) 0.0199(10) Uani 1 1 d D U . . .
C1_16 C 0.8673(2) 0.1220(4) 0.4924(3) 0.0208(13) Uani 1 1 d D U . . .
C2_16 C 0.8430(2) 0.0977(4) 0.5570(3) 0.0279(15) Uani 1 1 d D U . . .
F1_16 F 0.79534(16) 0.0923(3) 0.5498(3) 0.0476(14) Uani 1 1 d D U . . .
F2_16 F 0.85788(17) 0.0252(2) 0.5795(2) 0.0373(11) Uani 1 1 d D U . . .
F3_16 F 0.85151(18) 0.1538(3) 0.6029(2) 0.0381(11) Uani 1 1 d D U . . .
C3_16 C 0.9210(2) 0.1005(4) 0.4975(4) 0.0310(15) Uani 1 1 d D U . . .
F4_16 F 0.94502(17) 0.1399(3) 0.4509(3) 0.0438(12) Uani 1 1 d D U . . .
F5_16 F 0.93897(17) 0.1228(3) 0.5551(3) 0.0408(12) Uani 1 1 d D U . . .
F6_16 F 0.92850(18) 0.0209(3) 0.4881(3) 0.0446(12) Uani 1 1 d D U . . .
C4_16 C 0.8447(3) 0.0747(4) 0.4349(4) 0.0356(17) Uani 1 1 d D U . . .
F7_16 F 0.8714(2) 0.0892(3) 0.3803(2) 0.0460(14) Uani 1 1 d D U . . .
F8_16 F 0.8424(2) -0.0047(3) 0.4431(3) 0.0467(12) Uani 1 1 d D U . . .
F9_16 F 0.80101(18) 0.1028(3) 0.4217(2) 0.0454(12) Uani 1 1 d D U . . .
O1_15 O 0.41419(18) 0.1808(3) 0.3570(3) 0.0261(11) Uani 1 1 d D U . . .
C1_15 C 0.4420(3) 0.1320(4) 0.3184(3) 0.0311(16) Uani 1 1 d D U . . .
C2_15 C 0.4169(3) 0.1161(5) 0.2530(4) 0.0414(18) Uani 1 1 d D U . . .
F1_15 F 0.39498(19) 0.1822(3) 0.2309(2) 0.0470(12) Uani 1 1 d D U . . .
F2_15 F 0.4472(2) 0.0907(4) 0.2064(3) 0.0565(15) Uani 1 1 d D U . . .
F3_15 F 0.38374(19) 0.0575(3) 0.2593(3) 0.0571(15) Uani 1 1 d D U . . .
C3_15 C 0.4520(3) 0.0500(5) 0.3545(4) 0.043(2) Uani 1 1 d D U . . .
F4_15 F 0.4832(2) 0.0619(4) 0.4033(3) 0.0596(16) Uani 1 1 d D U . . .
F5_15 F 0.4124(2) 0.0204(3) 0.3812(3) 0.0492(13) Uani 1 1 d D U . . .
F6_15 F 0.4692(2) -0.0062(3) 0.3142(3) 0.0592(15) Uani 1 1 d D U . . .
C4_15 C 0.4891(3) 0.1776(5) 0.3068(4) 0.0388(18) Uani 1 1 d D U . . .
F7_15 F 0.50563(18) 0.2115(4) 0.3611(3) 0.0444(13) Uani 1 1 d D U . . .
F8_15 F 0.52296(18) 0.1292(4) 0.2823(3) 0.0561(15) Uani 1 1 d D U . . .
F9_15 F 0.48213(18) 0.2375(3) 0.2632(3) 0.0460(13) Uani 1 1 d D U . . .
O1_14 O 0.31347(18) 0.1678(3) 0.3473(3) 0.0268(11) Uani 1 1 d D U . . .
C1_14 C 0.2697(2) 0.1359(4) 0.3408(3) 0.0256(14) Uani 1 1 d D U . . .
C2_14 C 0.2645(3) 0.0597(4) 0.3850(4) 0.0298(15) Uani 1 1 d D U . . .
F1_14 F 0.25894(16) 0.0812(3) 0.4469(2) 0.0344(10) Uani 1 1 d D U . . .
F2_14 F 0.22717(17) 0.0126(3) 0.3684(2) 0.0440(12) Uani 1 1 d D U . . .
F3_14 F 0.30334(17) 0.0139(3) 0.3824(3) 0.0399(12) Uani 1 1 d D U . . .
C3_14 C 0.2614(3) 0.1118(5) 0.2679(4) 0.0425(19) Uani 1 1 d D U . . .
F4_14 F 0.2784(2) 0.1676(4) 0.2286(2) 0.0546(14) Uani 1 1 d D U . . .
F5_14 F 0.2839(2) 0.0410(3) 0.2548(2) 0.0550(14) Uani 1 1 d D U . . .
F6_14 F 0.21585(19) 0.1001(4) 0.2536(3) 0.0572(15) Uani 1 1 d D U . . .
C4_14 C 0.2317(3) 0.2009(5) 0.3606(4) 0.0404(19) Uani 1 1 d D U . . .
F7_14 F 0.2259(2) 0.2556(3) 0.3124(3) 0.0518(14) Uani 1 1 d D U . . .
F8_14 F 0.18959(16) 0.1670(3) 0.3731(3) 0.0538(14) Uani 1 1 d D U . . .
F9_14 F 0.24572(19) 0.2417(3) 0.4123(3) 0.0406(12) Uani 1 1 d D U . . .
O1_13 O 0.35990(18) 0.2896(3) 0.4330(3) 0.0229(10) Uani 1 1 d D U . . .
C1_13 C 0.3636(2) 0.3702(4) 0.4137(3) 0.0228(14) Uani 1 1 d D U . . .
C2_13 C 0.3366(2) 0.3864(4) 0.3480(3) 0.0273(14) Uani 1 1 d D U . . .
F1_13 F 0.29016(17) 0.3844(3) 0.3557(3) 0.0441(13) Uani 1 1 d D U . . .
F2_13 F 0.34851(17) 0.4571(2) 0.3221(2) 0.0346(10) Uani 1 1 d D U . . .
F3_13 F 0.34829(17) 0.3272(3) 0.3057(2) 0.0339(10) Uani 1 1 d D U . . .
C3_13 C 0.4169(3) 0.3938(4) 0.4062(4) 0.0313(15) Uani 1 1 d D U . . .
F4_13 F 0.44144(17) 0.3638(3) 0.4565(3) 0.0449(13) Uani 1 1 d D U . . .
F5_13 F 0.43473(17) 0.3636(3) 0.3515(3) 0.0412(11) Uani 1 1 d D U . . .
F6_13 F 0.42284(18) 0.4738(3) 0.4046(3) 0.0441(12) Uani 1 1 d D U . . .
C4_13 C 0.3398(3) 0.4207(4) 0.4688(4) 0.0358(17) Uani 1 1 d D U . . .
F7_13 F 0.3675(2) 0.4136(3) 0.5238(2) 0.0511(15) Uani 1 1 d D U . . .
F8_13 F 0.3358(2) 0.4990(3) 0.4546(3) 0.0473(13) Uani 1 1 d D U . . .
F9_13 F 0.2980(2) 0.3917(3) 0.4848(3) 0.0534(15) Uani 1 1 d D U . . .
O1_12 O 0.57736(19) 0.5953(3) 0.4410(3) 0.0273(12) Uani 1 1 d D U . . .
C1_12 C 0.5984(2) 0.5445(4) 0.3983(3) 0.0248(14) Uani 1 1 d D U . . .
C2_12 C 0.5628(3) 0.4773(5) 0.3778(4) 0.0401(18) Uani 1 1 d D U . . .
F1_12 F 0.53152(17) 0.5074(3) 0.3332(3) 0.0592(15) Uani 1 1 d D U . . .
F2_12 F 0.5837(2) 0.4134(3) 0.3499(3) 0.0547(15) Uani 1 1 d D U . . .
F3_12 F 0.53863(19) 0.4506(3) 0.4289(3) 0.0525(15) Uani 1 1 d D U . . .
C3_12 C 0.6422(3) 0.5045(4) 0.4311(4) 0.0358(16) Uani 1 1 d D U . . .
F4_12 F 0.66533(16) 0.5577(3) 0.4676(2) 0.0397(11) Uani 1 1 d D U . . .
F5_12 F 0.62890(18) 0.4419(3) 0.4701(3) 0.0482(12) Uani 1 1 d D U . . .
F6_12 F 0.67346(17) 0.4732(3) 0.3884(3) 0.0461(12) Uani 1 1 d D U . . .
C4_12 C 0.6161(3) 0.5929(4) 0.3367(3) 0.0361(16) Uani 1 1 d D U . . .
F7_12 F 0.65489(18) 0.6346(3) 0.3507(2) 0.0420(12) Uani 1 1 d D U . . .
F8_12 F 0.6258(2) 0.5434(3) 0.2863(2) 0.0541(14) Uani 1 1 d D U . . .
F9_12 F 0.5821(2) 0.6446(3) 0.3174(3) 0.0514(13) Uani 1 1 d D U . . .
O1_11 O 0.60875(17) 0.6666(3) 0.5641(2) 0.0230(9) Uani 1 1 d D U . . .
C1_11 C 0.6028(2) 0.6386(4) 0.6261(3) 0.0207(13) Uani 1 1 d D U . . .
C2_11 C 0.5709(2) 0.6970(4) 0.6659(3) 0.0300(15) Uani 1 1 d D U . . .
F1_11 F 0.52451(14) 0.6839(3) 0.6492(2) 0.0395(11) Uani 1 1 d D U . . .
F2_11 F 0.57454(16) 0.6863(3) 0.7300(2) 0.0403(11) Uani 1 1 d D U . . .
F3_11 F 0.58013(17) 0.7747(3) 0.6523(2) 0.0382(11) Uani 1 1 d D U . . .
C3_11 C 0.6532(2) 0.6356(4) 0.6590(3) 0.0272(14) Uani 1 1 d D U . . .
F4_11 F 0.68402(14) 0.5992(3) 0.6203(2) 0.0354(10) Uani 1 1 d D U . . .
F5_11 F 0.66835(16) 0.7110(3) 0.6710(2) 0.0330(10) Uani 1 1 d D U . . .
F6_11 F 0.65304(16) 0.5947(3) 0.7154(2) 0.0388(10) Uani 1 1 d D U . . .
C4_11 C 0.5808(3) 0.5516(4) 0.6248(4) 0.0346(16) Uani 1 1 d D U . . .
F7_11 F 0.61366(18) 0.4969(3) 0.6079(3) 0.0468(13) Uani 1 1 d D U . . .
F8_11 F 0.56398(18) 0.5300(3) 0.6840(2) 0.0444(12) Uani 1 1 d D U . . .
F9_11 F 0.54521(17) 0.5480(3) 0.5833(2) 0.0417(12) Uani 1 1 d D U . . .
O1_10 O 0.52717(16) 0.7261(3) 0.4996(3) 0.0270(11) Uani 1 1 d D U . . .
C1_10 C 0.4823(3) 0.7396(4) 0.4780(4) 0.0286(16) Uani 1 1 d D U . . .
C2_10 C 0.4595(3) 0.6617(5) 0.4502(5) 0.044(2) Uani 1 1 d D U . . .
F1_10 F 0.46937(19) 0.5985(3) 0.4894(3) 0.0568(15) Uani 1 1 d D U . . .
F2_10 F 0.41241(16) 0.6662(3) 0.4422(3) 0.0505(14) Uani 1 1 d D U . . .
F3_10 F 0.47728(19) 0.6437(4) 0.3912(3) 0.0692(19) Uani 1 1 d D U . . .
C3_10 C 0.4837(3) 0.8058(6) 0.4228(4) 0.054(2) Uani 1 1 d D U . . .
F4_10 F 0.4904(2) 0.8788(3) 0.4509(4) 0.083(2) Uani 1 1 d D U . . .
F5_10 F 0.5192(2) 0.7884(5) 0.3824(3) 0.089(2) Uani 1 1 d D U . . .
F6_10 F 0.4440(2) 0.8091(4) 0.3902(3) 0.0707(19) Uani 1 1 d D U . . .
C4_10 C 0.4524(3) 0.7694(5) 0.5365(4) 0.0346(17) Uani 1 1 d D U . . .
F7_10 F 0.47703(17) 0.8229(3) 0.5721(3) 0.0490(13) Uani 1 1 d D U . . .
F8_10 F 0.41262(17) 0.8070(3) 0.5155(3) 0.0554(15) Uani 1 1 d D U . . .
F9_10 F 0.43983(18) 0.7082(4) 0.5754(3) 0.0555(14) Uani 1 1 d D U . . .
O1_9 O 0.65666(19) 0.9084(3) 0.4580(2) 0.0244(11) Uani 1 1 d D U . . .
C1_9 C 0.6474(2) 0.9556(4) 0.5111(3) 0.0238(14) Uani 1 1 d D U . . .
C2_9 C 0.6694(3) 1.0408(4) 0.5004(4) 0.0313(16) Uani 1 1 d D U . . .
F1_9 F 0.64380(18) 1.0841(3) 0.4591(3) 0.0436(12) Uani 1 1 d D U . . .
F2_9 F 0.6727(2) 1.0828(3) 0.5562(3) 0.0463(13) Uani 1 1 d D U . . .
F3_9 F 0.71272(16) 1.0350(3) 0.4759(3) 0.0439(12) Uani 1 1 d D U . . .
C3_9 C 0.6687(3) 0.9149(4) 0.5740(3) 0.0337(15) Uani 1 1 d D U . . .
F4_9 F 0.66609(18) 0.8350(3) 0.5700(2) 0.0396(10) Uani 1 1 d D U . . .
F5_9 F 0.71405(16) 0.9335(3) 0.5820(3) 0.0462(12) Uani 1 1 d D U . . .
F6_9 F 0.64629(19) 0.9378(3) 0.6286(2) 0.0439(11) Uani 1 1 d D U . . .
C4_9 C 0.5925(2) 0.9634(4) 0.5198(4) 0.0330(15) Uani 1 1 d D U . . .
F7_9 F 0.57439(16) 0.8939(3) 0.5419(2) 0.0425(11) Uani 1 1 d D U . . .
F8_9 F 0.58131(17) 1.0224(3) 0.5632(3) 0.0460(12) Uani 1 1 d D U . . .
F9_9 F 0.57129(16) 0.9814(3) 0.4627(3) 0.0450(12) Uani 1 1 d D U . . .
O1_8 O 0.6506(2) 0.8218(3) 0.3399(3) 0.0318(12) Uani 1 1 d D U . . .
C1_8 C 0.6456(3) 0.8680(4) 0.2857(3) 0.0298(16) Uani 1 1 d D U . . .
C2_8 C 0.6940(3) 0.9067(4) 0.2673(3) 0.0355(16) Uani 1 1 d D U . . .
F1_8 F 0.72401(19) 0.8509(3) 0.2417(2) 0.0473(12) Uani 1 1 d D U . . .
F2_8 F 0.68964(19) 0.9671(3) 0.2234(2) 0.0482(13) Uani 1 1 d D U . . .
F3_8 F 0.71486(18) 0.9386(3) 0.3201(2) 0.0440(12) Uani 1 1 d D U . . .
C3_8 C 0.6091(3) 0.9368(5) 0.2954(4) 0.0438(18) Uani 1 1 d D U . . .
F4_8 F 0.57118(18) 0.9079(3) 0.3270(3) 0.0512(13) Uani 1 1 d D U . . .
F5_8 F 0.62692(19) 0.9978(3) 0.3312(3) 0.0447(12) Uani 1 1 d D U . . .
F6_8 F 0.5930(2) 0.9680(3) 0.2389(3) 0.0579(14) Uani 1 1 d D U . . .
C4_8 C 0.6292(3) 0.8112(5) 0.2286(3) 0.0361(17) Uani 1 1 d D U . . .
F7_8 F 0.58281(19) 0.7918(4) 0.2359(3) 0.0498(13) Uani 1 1 d D U . . .
F8_8 F 0.6346(2) 0.8467(3) 0.1705(2) 0.0510(14) Uani 1 1 d D U . . .
F9_8 F 0.6535(2) 0.7419(3) 0.2283(2) 0.0430(12) Uani 1 1 d D U . . .
O1_7 O 0.71285(18) 0.7605(3) 0.4393(3) 0.0279(12) Uani 1 1 d D U . . .
C1_7 C 0.7604(2) 0.7471(4) 0.4411(4) 0.0275(15) Uani 1 1 d D U . . .
C2_7 C 0.7688(2) 0.6614(4) 0.4711(3) 0.0286(15) Uani 1 1 d D U . . .
F1_7 F 0.75848(16) 0.6028(3) 0.4293(2) 0.0354(11) Uani 1 1 d D U . . .
F2_7 F 0.81376(15) 0.6509(3) 0.4908(2) 0.0407(11) Uani 1 1 d D U . . .
F3_7 F 0.74123(16) 0.6505(3) 0.5236(2) 0.0372(10) Uani 1 1 d D U . . .
C3_7 C 0.7845(2) 0.8119(4) 0.4860(4) 0.0334(16) Uani 1 1 d D U . . .
F4_7 F 0.76895(16) 0.8853(3) 0.4712(3) 0.0446(12) Uani 1 1 d D U . . .
F5_7 F 0.77584(17) 0.7970(3) 0.5494(2) 0.0439(11) Uani 1 1 d D U . . .
F6_7 F 0.83180(16) 0.8129(3) 0.4786(3) 0.0507(14) Uani 1 1 d D U . . .
C4_7 C 0.7825(3) 0.7488(5) 0.3725(4) 0.0370(18) Uani 1 1 d D U . . .
F7_7 F 0.7882(2) 0.8262(3) 0.3527(3) 0.0539(14) Uani 1 1 d D U . . .
F8_7 F 0.82484(16) 0.7129(3) 0.3706(3) 0.0447(12) Uani 1 1 d D U . . .
F9_7 F 0.75328(19) 0.7117(4) 0.3302(2) 0.0477(13) Uani 1 1 d D U . . .
O1_6 O 0.16005(19) 0.5956(3) 0.4597(2) 0.0259(11) Uani 1 1 d D U . . .
C1_6 C 0.1586(2) 0.5473(4) 0.4061(3) 0.0243(14) Uani 1 1 d D U . . .
C2_6 C 0.1648(3) 0.4568(5) 0.4274(4) 0.0375(18) Uani 1 1 d D U . . .
F1_6 F 0.12485(19) 0.4280(3) 0.4538(3) 0.0456(13) Uani 1 1 d D U . . .
F2_6 F 0.1763(2) 0.4085(3) 0.3776(3) 0.0498(14) Uani 1 1 d D U . . .
F3_6 F 0.19847(18) 0.4502(3) 0.4727(3) 0.0438(12) Uani 1 1 d D U . . .
C3_6 C 0.1995(3) 0.5698(5) 0.3578(3) 0.0334(16) Uani 1 1 d D U . . .
F4_6 F 0.20453(18) 0.6507(3) 0.3545(2) 0.0395(11) Uani 1 1 d D U . . .
F5_6 F 0.24111(15) 0.5388(3) 0.3792(2) 0.0399(11) Uani 1 1 d D U . . .
F6_6 F 0.19176(19) 0.5423(4) 0.2974(2) 0.0518(14) Uani 1 1 d D U . . .
C4_6 C 0.1110(3) 0.5574(5) 0.3708(4) 0.0354(17) Uani 1 1 d D U . . .
F7_6 F 0.10932(19) 0.6302(3) 0.3391(2) 0.0467(12) Uani 1 1 d D U . . .
F8_6 F 0.10130(18) 0.4988(4) 0.3274(3) 0.0523(15) Uani 1 1 d D U . . .
F9_6 F 0.07497(16) 0.5581(3) 0.4148(2) 0.0419(12) Uani 1 1 d D U . . .
O1_5 O 0.21513(17) 0.7442(3) 0.4850(3) 0.0205(11) Uani 1 1 d D U . . .
C1_5 C 0.2619(2) 0.7545(4) 0.5018(3) 0.0213(14) Uani 1 1 d D U . . .
C2_5 C 0.2669(3) 0.7794(4) 0.5739(3) 0.0258(15) Uani 1 1 d D U . . .
F1_5 F 0.26093(16) 0.7151(3) 0.6133(2) 0.0316(10) Uani 1 1 d D U . . .
F2_5 F 0.30966(15) 0.8116(3) 0.5885(2) 0.0339(10) Uani 1 1 d D U . . .
F3_5 F 0.23404(15) 0.8350(3) 0.5911(2) 0.0323(10) Uani 1 1 d D U . . .
C3_5 C 0.2812(2) 0.8240(5) 0.4575(4) 0.0285(16) Uani 1 1 d D U . . .
F4_5 F 0.26882(15) 0.8135(3) 0.3949(2) 0.0333(10) Uani 1 1 d D U . . .
F5_5 F 0.26488(17) 0.8963(3) 0.4777(3) 0.0366(11) Uani 1 1 d D U . . .
F6_5 F 0.32904(14) 0.8278(3) 0.4590(2) 0.0363(11) Uani 1 1 d D U . . .
C4_5 C 0.2904(2) 0.6753(4) 0.4902(3) 0.0291(15) Uani 1 1 d D U . . .
F7_5 F 0.30043(16) 0.6657(3) 0.4267(2) 0.0326(10) Uani 1 1 d D U . . .
F8_5 F 0.33163(15) 0.6747(3) 0.5232(2) 0.0313(10) Uani 1 1 d D U . . .
F9_5 F 0.26518(16) 0.6109(3) 0.5099(2) 0.0321(10) Uani 1 1 d D U . . .
O1_4 O 0.15038(19) 0.6818(3) 0.5778(2) 0.0250(11) Uani 1 1 d D U . . .
C1_4 C 0.1335(2) 0.6343(4) 0.6278(3) 0.0251(15) Uani 1 1 d D U . . .
C2_4 C 0.1711(3) 0.5761(5) 0.6536(4) 0.0410(18) Uani 1 1 d D U . . .
F1_4 F 0.20163(19) 0.6184(4) 0.6939(3) 0.0557(15) Uani 1 1 d D U . . .
F2_4 F 0.15238(17) 0.5130(3) 0.6860(2) 0.0396(11) Uani 1 1 d D U . . .
F3_4 F 0.19648(18) 0.5441(3) 0.6040(2) 0.0456(13) Uani 1 1 d D U . . .
C3_4 C 0.0899(3) 0.5838(5) 0.6029(4) 0.0434(19) Uani 1 1 d D U . . .
F4_4 F 0.06280(19) 0.6282(4) 0.5634(3) 0.0521(14) Uani 1 1 d D U . . .
F5_4 F 0.1060(2) 0.5161(3) 0.5712(2) 0.0509(14) Uani 1 1 d D U . . .
F6_4 F 0.06193(18) 0.5600(4) 0.6532(3) 0.0533(15) Uani 1 1 d D U . . .
C4_4 C 0.1161(3) 0.6925(5) 0.6831(4) 0.0446(19) Uani 1 1 d D U . . .
F7_4 F 0.0745(2) 0.7265(4) 0.6667(3) 0.0628(18) Uani 1 1 d D U . . .
F8_4 F 0.1117(3) 0.6501(3) 0.7400(2) 0.0607(17) Uani 1 1 d D U . . .
F9_4 F 0.1496(3) 0.7500(3) 0.6936(3) 0.0530(16) Uani 1 1 d D U . . .
O1_3 O 0.08591(17) 0.8241(3) 0.3462(2) 0.0194(10) Uani 1 1 d D U . . .
C1_3 C 0.1068(2) 0.8682(4) 0.2976(3) 0.0206(13) Uani 1 1 d D U . . .
C2_3 C 0.1611(2) 0.8561(4) 0.2994(4) 0.0308(15) Uani 1 1 d D U . . .
F1_3 F 0.17684(16) 0.8596(3) 0.3615(2) 0.0398(11) Uani 1 1 d D U . . .
F2_3 F 0.18373(17) 0.9147(3) 0.2654(3) 0.0435(12) Uani 1 1 d D U . . .
F3_3 F 0.17258(17) 0.7835(3) 0.2746(3) 0.0453(12) Uani 1 1 d D U . . .
C3_3 C 0.0858(3) 0.8391(4) 0.2308(3) 0.0280(14) Uani 1 1 d D U . . .
F4_3 F 0.04281(16) 0.8686(3) 0.2214(2) 0.0355(10) Uani 1 1 d D U . . .
F5_3 F 0.0839(2) 0.7580(3) 0.2294(2) 0.0359(11) Uani 1 1 d D U . . .
F6_3 F 0.1135(2) 0.8622(3) 0.1815(2) 0.0448(13) Uani 1 1 d D U . . .
C4_3 C 0.0951(2) 0.9605(4) 0.3055(3) 0.0266(14) Uani 1 1 d D U . . .
F7_3 F 0.05007(15) 0.9708(3) 0.3240(2) 0.0332(10) Uani 1 1 d D U . . .
F8_3 F 0.10176(16) 1.0025(3) 0.2501(2) 0.0333(9) Uani 1 1 d D U . . .
F9_3 F 0.12289(18) 0.9939(3) 0.3523(2) 0.0353(11) Uani 1 1 d D U . . .
O1_2 O 0.08048(17) 0.9065(3) 0.4671(2) 0.0210(10) Uani 1 1 d D U . . .
C1_2 C 0.0845(2) 0.9519(4) 0.5224(3) 0.0206(13) Uani 1 1 d D U . . .
C2_2 C 0.1353(2) 0.9437(5) 0.5515(4) 0.0318(16) Uani 1 1 d D U . . .
F1_2 F 0.13899(18) 0.8703(3) 0.5814(2) 0.0424(12) Uani 1 1 d D U . . .
F2_2 F 0.14573(18) 1.0010(3) 0.5954(2) 0.0441(12) Uani 1 1 d D U . . .
F3_2 F 0.16801(16) 0.9469(3) 0.5055(2) 0.0392(11) Uani 1 1 d D U . . .
C3_2 C 0.0756(3) 1.0428(4) 0.5034(4) 0.0297(16) Uani 1 1 d D U . . .
F4_2 F 0.03895(17) 1.0490(3) 0.4619(2) 0.0357(11) Uani 1 1 d D U . . .
F5_2 F 0.11284(19) 1.0761(3) 0.4761(2) 0.0418(12) Uani 1 1 d D U . . .
F6_2 F 0.06495(19) 1.0879(3) 0.5568(2) 0.0406(12) Uani 1 1 d D U . . .
C4_2 C 0.0475(3) 0.9233(5) 0.5736(3) 0.0308(15) Uani 1 1 d D U . . .
F7_2 F 0.00434(15) 0.9526(3) 0.5579(2) 0.0356(10) Uani 1 1 d D U . . .
F8_2 F 0.05789(18) 0.9492(3) 0.6343(2) 0.0413(12) Uani 1 1 d D U . . .
F9_2 F 0.04437(18) 0.8432(3) 0.5742(2) 0.0366(10) Uani 1 1 d D U . . .
O1_1 O 0.02676(17) 0.7569(3) 0.4421(2) 0.0197(10) Uani 1 1 d D U . . .
C1_1 C -0.0192(2) 0.7471(4) 0.4231(3) 0.0203(14) Uani 1 1 d D U . . .
C2_1 C -0.0414(3) 0.6805(4) 0.4688(4) 0.0293(16) Uani 1 1 d D U . . .
F1_1 F -0.02533(17) 0.6064(3) 0.4519(2) 0.0341(10) Uani 1 1 d D U . . .
F2_1 F -0.08865(14) 0.6793(3) 0.4635(2) 0.0322(10) Uani 1 1 d D U . . .
F3_1 F -0.02907(16) 0.6935(3) 0.5302(2) 0.0342(10) Uani 1 1 d D U . . .
C3_1 C -0.0476(2) 0.8273(4) 0.4298(4) 0.0272(15) Uani 1 1 d D U . . .
F4_1 F -0.02054(16) 0.8905(3) 0.4102(2) 0.0333(10) Uani 1 1 d D U . . .
F5_1 F -0.05785(17) 0.8425(3) 0.4932(2) 0.0367(11) Uani 1 1 d D U . . .
F6_1 F -0.08792(15) 0.8296(3) 0.3968(2) 0.0336(10) Uani 1 1 d D U . . .
C4_1 C -0.0232(2) 0.7184(4) 0.3510(3) 0.0249(14) Uani 1 1 d D U . . .
F7_1 F -0.01577(17) 0.7816(3) 0.3099(2) 0.0347(10) Uani 1 1 d D U . . .
F8_1 F -0.06579(15) 0.6870(3) 0.3361(2) 0.0326(10) Uani 1 1 d D U . . .
F9_1 F 0.00987(15) 0.6632(3) 0.3377(2) 0.0317(9) Uani 1 1 d D U . . .
Ba1 Ba 0.86630(2) 0.26333(2) 0.34260(2) 0.01811(8) Uani 1 1 d . . . . .
F4 F 0.12132(16) 0.7516(3) 0.4616(2) 0.0179(7) Uani 1 1 d . . . . .
Ba2 Ba 0.36912(2) 0.23927(2) 0.56958(2) 0.01915(8) Uani 1 1 d . . . . .
F3 F 0.61844(18) 0.7504(3) 0.4527(2) 0.0202(7) Uani 1 1 d . . . . .
Al3 Al 0.66323(8) 0.81584(13) 0.42124(10) 0.0183(4) Uani 1 1 d . . . . .
Al5 Al 0.16487(7) 0.68755(13) 0.49722(10) 0.0169(4) Uani 1 1 d . . . . .
Al2 Al 0.36136(8) 0.19219(13) 0.39619(10) 0.0184(4) Uani 1 1 d . . . . .
Al1 Al 0.86449(8) 0.29846(13) 0.51832(10) 0.0187(4) Uani 1 1 d . . . . .
F1 F 0.85998(15) 0.3514(2) 0.44720(19) 0.0232(9) Uani 1 1 d . . . . .
Al4 Al 0.58058(7) 0.67916(13) 0.49018(10) 0.0175(4) Uani 1 1 d . . . . .
Al6 Al 0.07631(7) 0.81518(13) 0.42830(10) 0.0159(4) Uani 1 1 d . . . . .
F2 F 0.36066(15) 0.1431(2) 0.46989(18) 0.0224(8) Uani 1 1 d . . . . .
C1 C 0.8278(3) 0.4275(5) 0.2810(4) 0.0272(16) Uani 1 1 d . . . . .
C2 C 0.8286(3) 0.3737(5) 0.2274(3) 0.0224(15) Uani 1 1 d . . . . .
C3 C 0.8724(3) 0.3462(5) 0.2018(4) 0.0275(17) Uani 1 1 d . . . . .
C4 C 0.9153(3) 0.3710(5) 0.2328(4) 0.0280(17) Uani 1 1 d . . . . .
C5 C 0.9145(3) 0.4255(5) 0.2851(4) 0.0250(15) Uani 1 1 d . . . . .
C6 C 0.8709(3) 0.4519(4) 0.3106(4) 0.0302(17) Uani 1 1 d . . . . .
C7 C 0.7814(3) 0.4621(6) 0.3080(5) 0.042(2) Uani 1 1 d . . . . .
H7A H 0.780121 0.520746 0.299582 0.063 Uiso 1 1 calc R U . . .
H7B H 0.779918 0.452252 0.355207 0.063 Uiso 1 1 calc R U . . .
H7C H 0.754497 0.435346 0.286499 0.063 Uiso 1 1 calc R U . . .
C8 C 0.7826(3) 0.3481(6) 0.1935(4) 0.039(2) Uani 1 1 d . . . . .
H8A H 0.772750 0.390651 0.162684 0.058 Uiso 1 1 calc R U . . .
H8B H 0.757675 0.340268 0.226307 0.058 Uiso 1 1 calc R U . . .
H8C H 0.787720 0.297107 0.169752 0.058 Uiso 1 1 calc R U . . .
C9 C 0.8735(3) 0.2944(5) 0.1410(4) 0.039(2) Uani 1 1 d . . . . .
H9A H 0.851784 0.317187 0.108296 0.058 Uiso 1 1 calc R U . . .
H9B H 0.863667 0.238834 0.151825 0.058 Uiso 1 1 calc R U . . .
H9C H 0.905820 0.293548 0.123320 0.058 Uiso 1 1 calc R U . . .
C10 C 0.9620(3) 0.3420(7) 0.2039(4) 0.043(2) Uani 1 1 d . . . . .
H10A H 0.961098 0.282829 0.198150 0.065 Uiso 1 1 calc R U . . .
H10B H 0.988117 0.356417 0.233463 0.065 Uiso 1 1 calc R U . . .
H10C H 0.967021 0.368187 0.161377 0.065 Uiso 1 1 calc R U . . .
C11 C 0.9594(3) 0.4594(6) 0.3143(5) 0.045(2) Uani 1 1 d . . . . .
H11A H 0.985965 0.449775 0.284379 0.067 Uiso 1 1 calc R U . . .
H11B H 0.965867 0.432525 0.356187 0.067 Uiso 1 1 calc R U . . .
H11C H 0.955754 0.518072 0.321449 0.067 Uiso 1 1 calc R U . . .
C12 C 0.8701(4) 0.5127(5) 0.3666(4) 0.043(2) Uani 1 1 d . . . . .
H12A H 0.858658 0.565380 0.350469 0.064 Uiso 1 1 calc R U . . .
H12B H 0.902159 0.519007 0.384404 0.064 Uiso 1 1 calc R U . . .
H12C H 0.848782 0.492935 0.400940 0.064 Uiso 1 1 calc R U . . .
C1_26 C 0.3385(3) 0.0767(5) 0.6377(4) 0.0306(17) Uani 1 1 d . . . . .
C2_26 C 0.3338(3) 0.1336(5) 0.6901(4) 0.0261(16) Uani 1 1 d . . . . .
C3_26 C 0.3741(3) 0.1706(5) 0.7154(4) 0.0287(17) Uani 1 1 d . . . . .
C4_26 C 0.4195(3) 0.1505(5) 0.6908(4) 0.0352(19) Uani 1 1 d . . . . .
C5_26 C 0.4247(3) 0.0938(5) 0.6410(5) 0.041(2) Uani 1 1 d . . . . .
C6_26 C 0.3831(4) 0.0557(5) 0.6147(4) 0.040(2) Uani 1 1 d . . . . .
C7_26 C 0.2950(4) 0.0342(6) 0.6102(5) 0.058(3) Uani 1 1 d . . . . .
H7A_26 H 0.295776 0.036425 0.562293 0.087 Uiso 1 1 calc R U . . .
H7B_26 H 0.266297 0.061558 0.625981 0.087 Uiso 1 1 calc R U . . .
H7C_26 H 0.294778 -0.022687 0.624462 0.087 Uiso 1 1 calc R U . . .
C8_26 C 0.2859(3) 0.1529(6) 0.7194(4) 0.041(2) Uani 1 1 d . . . . .
H8A_26 H 0.282599 0.212001 0.724200 0.062 Uiso 1 1 calc R U . . .
H8B_26 H 0.283325 0.127014 0.762407 0.062 Uiso 1 1 calc R U . . .
H8C_26 H 0.260821 0.132305 0.690631 0.062 Uiso 1 1 calc R U . . .
C9_26 C 0.3678(5) 0.2305(6) 0.7726(4) 0.053(3) Uani 1 1 d . . . . .
H9A_26 H 0.393064 0.271519 0.771172 0.079 Uiso 1 1 calc R U . . .
H9B_26 H 0.369555 0.200778 0.814053 0.079 Uiso 1 1 calc R U . . .
H9C_26 H 0.336888 0.257324 0.768870 0.079 Uiso 1 1 calc R U . . .
C10_26 C 0.4644(3) 0.1876(8) 0.7225(5) 0.061(3) Uani 1 1 d . . . . .
H10A_26 H 0.490691 0.185806 0.691297 0.092 Uiso 1 1 calc R U . . .
H10B_26 H 0.472831 0.156179 0.761612 0.092 Uiso 1 1 calc R U . . .
H10C_26 H 0.458066 0.244155 0.734865 0.092 Uiso 1 1 calc R U . . .
C11_26 C 0.4728(4) 0.0656(9) 0.6182(7) 0.093(5) Uani 1 1 d . . . . .
H11A_26 H 0.469668 0.038282 0.575814 0.140 Uiso 1 1 calc R U . . .
H11B_26 H 0.486162 0.027561 0.650234 0.140 Uiso 1 1 calc R U . . .
H11C_26 H 0.493967 0.112647 0.613728 0.140 Uiso 1 1 calc R U . . .
C12_26 C 0.3885(5) -0.0091(5) 0.5623(5) 0.068(4) Uani 1 1 d . . . . .
H12A_26 H 0.362159 -0.004752 0.531069 0.102 Uiso 1 1 calc R U . . .
H12B_26 H 0.388012 -0.063099 0.582682 0.102 Uiso 1 1 calc R U . . .
H12C_26 H 0.418619 -0.001338 0.539368 0.102 Uiso 1 1 calc R U . . .


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
C1_25 C6_25 1.354(11) . ?
C1_25 F1_25 1.378(9) . ?
C1_25 C2_25 1.381(11) . ?
C2_25 C3_25 1.382(12) . ?
C2_25 F2_25 1.384(9) . ?
C3_25 C4_25 1.371(13) . ?
C4_25 C5_25 1.377(14) . ?
C5_25 C6_25 1.364(13) . ?
F1_25 Ba2 2.931(5) . ?
F2_25 Ba2 2.814(5) . ?
C1_24 F1_24 1.346(11) . ?
C1_24 C2_24 1.361(11) . ?
C1_24 C6_24 1.385(12) . ?
C2_24 C3_24 1.382(12) . ?
C2_24 F2_24 1.387(9) . ?
C3_24 C4_24 1.363(14) . ?
C4_24 C5_24 1.410(16) . ?
C5_24 C6_24 1.389(14) . ?
F2_24 Ba2 2.852(5) . ?
C1_23 C2_23 1.347(11) . ?
C1_23 F1_23 1.389(9) . ?
C1_23 C6_23 1.407(11) . ?
C2_23 F2_23 1.370(8) . ?
C2_23 C3_23 1.376(11) . ?
C3_23 C4_23 1.369(12) . ?
C4_23 C5_23 1.383(13) . ?
C5_23 C6_23 1.386(12) . ?
F1_23 Ba2 2.889(4) . ?
F2_23 Ba2 2.791(4) . ?
C1_21 C2_21 1.356(11) . ?
C1_21 F1_21 1.364(9) . ?
C1_21 C6_21 1.396(11) . ?
C2_21 F2_21 1.374(9) . ?
C2_21 C3_21 1.381(11) . ?
C3_21 C4_21 1.405(11) . ?
C4_21 C5_21 1.379(12) . ?
C5_21 C6_21 1.400(12) . ?
F1_21 Ba1 2.882(4) . ?
F2_21 Ba1 2.795(4) . ?
C1_20 F1_20 1.344(9) . ?
C1_20 C2_20 1.370(11) . ?
C1_20 C6_20 1.383(12) . ?
C2_20 C3_20 1.364(12) . ?
C2_20 F2_20 1.373(9) . ?
C3_20 C4_20 1.417(13) . ?
C4_20 C5_20 1.392(14) . ?
C5_20 C6_20 1.395(13) . ?
F2_20 Ba1 2.921(4) . ?
C1_19 C2_19 1.361(12) . ?
C1_19 C6_19 1.368(12) . ?
C1_19 F1_19 1.381(9) . ?
C2_19 C3_19 1.361(11) . ?
C2_19 F2_19 1.382(9) . ?
C3_19 C4_19 1.386(12) . ?
C4_19 C5_19 1.400(14) . ?
C5_19 C6_19 1.367(13) . ?
F1_19 Ba1 2.939(5) . ?
F2_19 Ba1 2.827(5) . ?
O1_18 C1_18 1.345(8) . ?
O1_18 Al1 1.703(5) . ?
C1_18 C4_18 1.554(10) . ?
C1_18 C3_18 1.557(9) . ?
C1_18 C2_18 1.561(10) . ?
C2_18 F3_18 1.322(9) . ?
C2_18 F2_18 1.331(8) . ?
C2_18 F1_18 1.353(9) . ?
C3_18 F5_18 1.330(10) . ?
C3_18 F4_18 1.338(10) . ?
C3_18 F6_18 1.339(9) . ?
C4_18 F8_18 1.328(8) . ?
C4_18 F9_18 1.339(9) . ?
C4_18 F7_18 1.343(9) . ?
O1_17 C1_17 1.352(8) . ?
O1_17 Al1 1.704(5) . ?
C1_17 C2_17 1.548(9) . ?
C1_17 C3_17 1.551(10) . ?
C1_17 C4_17 1.553(10) . ?
C2_17 F1_17 1.332(9) . ?
C2_17 F2_17 1.335(8) . ?
C2_17 F3_17 1.344(9) . ?
C3_17 F6_17 1.334(9) . ?
C3_17 F5_17 1.337(10) . ?
C3_17 F4_17 1.338(9) . ?
C4_17 F9_17 1.326(10) . ?
C4_17 F8_17 1.342(9) . ?
C4_17 F7_17 1.353(9) . ?
O1_16 C1_16 1.370(7) . ?
O1_16 Al1 1.768(5) . ?
O1_16 Ba1 2.956(5) . ?
C1_16 C2_16 1.540(8) . ?
C1_16 C4_16 1.547(9) . ?
C1_16 C3_16 1.558(9) . ?
C2_16 F3_16 1.336(8) . ?
C2_16 F2_16 1.345(8) . ?
C2_16 F1_16 1.354(8) . ?
C3_16 F5_16 1.333(9) . ?
C3_16 F4_16 1.337(8) . ?
C3_16 F6_16 1.338(8) . ?
C4_16 F8_16 1.318(8) . ?
C4_16 F9_16 1.340(9) . ?
C4_16 F7_16 1.369(9) . ?
F7_16 Ba1 2.967(5) . ?
O1_15 C1_15 1.371(8) . ?
O1_15 Al2 1.702(5) . ?
C1_15 C2_15 1.534(10) . ?
C1_15 C4_15 1.543(10) . ?
C1_15 C3_15 1.562(10) . ?
C2_15 F1_15 1.329(9) . ?
C2_15 F2_15 1.346(8) . ?
C2_15 F3_15 1.348(9) . ?
C3_15 F6_15 1.329(9) . ?
C3_15 F5_15 1.334(9) . ?
C3_15 F4_15 1.344(10) . ?
C4_15 F7_15 1.326(9) . ?
C4_15 F8_15 1.341(8) . ?
C4_15 F9_15 1.341(9) . ?
O1_14 C1_14 1.346(8) . ?
O1_14 Al2 1.725(5) . ?
C1_14 C2_14 1.553(9) . ?
C1_14 C3_14 1.560(9) . ?
C1_14 C4_14 1.565(10) . ?
C2_14 F1_14 1.324(8) . ?
C2_14 F3_14 1.330(8) . ?
C2_14 F2_14 1.348(8) . ?
C3_14 F4_14 1.310(9) . ?
C3_14 F6_14 1.329(9) . ?
C3_14 F5_14 1.351(9) . ?
C4_14 F9_14 1.312(9) . ?
C4_14 F8_14 1.336(9) . ?
C4_14 F7_14 1.344(9) . ?
O1_13 C1_13 1.386(8) . ?
O1_13 Al2 1.769(5) . ?
O1_13 Ba2 2.925(5) . ?
C1_13 C4_13 1.553(9) . ?
C1_13 C3_13 1.557(9) . ?
C1_13 C2_13 1.567(9) . ?
C2_13 F1_13 1.320(8) . ?
C2_13 F2_13 1.320(7) . ?
C2_13 F3_13 1.343(8) . ?
C3_13 F5_13 1.324(9) . ?
C3_13 F6_13 1.326(8) . ?
C3_13 F4_13 1.334(8) . ?
C4_13 F9_13 1.311(9) . ?
C4_13 F8_13 1.324(8) . ?
C4_13 F7_13 1.373(9) . ?
F7_13 Ba2 3.013(5) . ?
O1_12 C1_12 1.346(8) . ?
O1_12 Al4 1.709(5) . ?
C1_12 C3_12 1.548(9) . ?
C1_12 C2_12 1.549(9) . ?
C1_12 C4_12 1.571(9) . ?
C2_12 F3_12 1.324(9) . ?
C2_12 F2_12 1.333(8) . ?
C2_12 F1_12 1.360(10) . ?
C3_12 F4_12 1.320(8) . ?
C3_12 F6_12 1.344(8) . ?
C3_12 F5_12 1.355(8) . ?
C4_12 F7_12 1.321(8) . ?
C4_12 F9_12 1.339(8) . ?
C4_12 F8_12 1.342(8) . ?
O1_11 C1_11 1.360(8) . ?
O1_11 Al4 1.718(5) . ?
C1_11 C2_11 1.547(9) . ?
C1_11 C4_11 1.558(9) . ?
C1_11 C3_11 1.571(8) . ?
C2_11 F2_11 1.328(8) . ?
C2_11 F3_11 1.331(8) . ?
C2_11 F1_11 1.368(8) . ?
C3_11 F4_11 1.319(7) . ?
C3_11 F5_11 1.333(8) . ?
C3_11 F6_11 1.335(7) . ?
C4_11 F9_11 1.313(8) . ?
C4_11 F7_11 1.337(9) . ?
C4_11 F8_11 1.349(8) . ?
O1_10 C1_10 1.356(9) . ?
O1_10 Al4 1.702(5) . ?
C1_10 C2_10 1.539(10) . ?
C1_10 C4_10 1.543(10) . ?
C1_10 C3_10 1.569(10) . ?
C2_10 F2_10 1.338(8) . ?
C2_10 F3_10 1.341(10) . ?
C2_10 F1_10 1.342(10) . ?
C3_10 F6_10 1.302(9) . ?
C3_10 F5_10 1.329(11) . ?
C3_10 F4_10 1.344(11) . ?
C4_10 F9_10 1.333(9) . ?
C4_10 F7_10 1.335(8) . ?
C4_10 F8_10 1.349(8) . ?
O1_9 C1_9 1.360(8) . ?
O1_9 Al3 1.706(5) . ?
C1_9 C2_9 1.547(9) . ?
C1_9 C4_9 1.563(9) . ?
C1_9 C3_9 1.568(9) . ?
C2_9 F1_9 1.317(9) . ?
C2_9 F3_9 1.323(8) . ?
C2_9 F2_9 1.336(8) . ?
C3_9 F4_9 1.318(8) . ?
C3_9 F5_9 1.323(8) . ?
C3_9 F6_9 1.339(8) . ?
C4_9 F7_9 1.330(8) . ?
C4_9 F9_9 1.342(9) . ?
C4_9 F8_9 1.352(8) . ?
O1_8 C1_8 1.352(8) . ?
O1_8 Al3 1.703(6) . ?
C1_8 C3_8 1.542(10) . ?
C1_8 C2_8 1.551(10) . ?
C1_8 C4_8 1.563(9) . ?
C2_8 F3_8 1.334(8) . ?
C2_8 F2_8 1.344(8) . ?
C2_8 F1_8 1.353(8) . ?
C3_8 F4_8 1.337(9) . ?
C3_8 F5_8 1.338(9) . ?
C3_8 F6_8 1.340(9) . ?
C4_8 F9_8 1.330(9) . ?
C4_8 F8_8 1.334(8) . ?
C4_8 F7_8 1.352(9) . ?
O1_7 C1_7 1.359(8) . ?
O1_7 Al3 1.707(5) . ?
C1_7 C4_7 1.536(9) . ?
C1_7 C2_7 1.553(9) . ?
C1_7 C3_7 1.560(10) . ?
C2_7 F1_7 1.320(8) . ?
C2_7 F3_7 1.338(8) . ?
C2_7 F2_7 1.339(8) . ?
C3_7 F4_7 1.318(8) . ?
C3_7 F6_7 1.341(8) . ?
C3_7 F5_7 1.342(9) . ?
C4_7 F8_7 1.332(9) . ?
C4_7 F9_7 1.339(9) . ?
C4_7 F7_7 1.345(9) . ?
O1_6 C1_6 1.353(8) . ?
O1_6 Al5 1.700(5) . ?
C1_6 C4_6 1.531(9) . ?
C1_6 C2_6 1.560(9) . ?
C1_6 C3_6 1.563(9) . ?
C2_6 F3_6 1.330(9) . ?
C2_6 F2_6 1.330(9) . ?
C2_6 F1_6 1.336(9) . ?
C3_6 F6_6 1.335(8) . ?
C3_6 F4_6 1.340(9) . ?
C3_6 F5_6 1.349(8) . ?
C4_6 F8_6 1.336(8) . ?
C4_6 F9_6 1.358(9) . ?
C4_6 F7_6 1.362(9) . ?
O1_5 C1_5 1.371(8) . ?
O1_5 Al5 1.713(5) . ?
C1_5 C2_5 1.538(9) . ?
C1_5 C4_5 1.548(9) . ?
C1_5 C3_5 1.555(9) . ?
C2_5 F1_5 1.339(8) . ?
C2_5 F2_5 1.348(8) . ?
C2_5 F3_5 1.349(8) . ?
C3_5 F5_5 1.338(8) . ?
C3_5 F4_5 1.339(8) . ?
C3_5 F6_5 1.350(8) . ?
C4_5 F7_5 1.337(8) . ?
C4_5 F9_5 1.337(8) . ?
C4_5 F8_5 1.342(8) . ?
O1_4 C1_4 1.373(8) . ?
O1_4 Al5 1.701(5) . ?
C1_4 C2_4 1.520(9) . ?
C1_4 C4_4 1.561(10) . ?
C1_4 C3_4 1.566(10) . ?
C2_4 F2_4 1.340(8) . ?
C2_4 F3_4 1.349(9) . ?
C2_4 F1_4 1.379(9) . ?
C3_4 F4_4 1.328(9) . ?
C3_4 F6_4 1.355(8) . ?
C3_4 F5_4 1.366(10) . ?
C4_4 F7_4 1.342(10) . ?
C4_4 F9_4 1.351(10) . ?
C4_4 F8_4 1.362(9) . ?
O1_3 C1_3 1.365(8) . ?
O1_3 Al6 1.708(5) . ?
C1_3 C2_3 1.543(9) . ?
C1_3 C4_3 1.561(8) . ?
C1_3 C3_3 1.563(8) . ?
C2_3 F3_3 1.336(8) . ?
C2_3 F1_3 1.345(8) . ?
C2_3 F2_3 1.349(8) . ?
C3_3 F4_3 1.317(8) . ?
C3_3 F6_3 1.331(8) . ?
C3_3 F5_3 1.335(8) . ?
C4_3 F7_3 1.335(8) . ?
C4_3 F8_3 1.340(7) . ?
C4_3 F9_3 1.352(8) . ?
O1_2 C1_2 1.361(7) . ?
O1_2 Al6 1.700(5) . ?
C1_2 C4_2 1.552(9) . ?
C1_2 C2_2 1.554(9) . ?
C1_2 C3_2 1.565(9) . ?
C2_2 F3_2 1.319(8) . ?
C2_2 F2_2 1.334(8) . ?
C2_2 F1_2 1.358(9) . ?
C3_2 F5_2 1.309(9) . ?
C3_2 F4_2 1.340(8) . ?
C3_2 F6_2 1.354(8) . ?
C4_2 F9_2 1.319(8) . ?
C4_2 F8_2 1.344(8) . ?
C4_2 F7_2 1.347(8) . ?
O1_1 C1_1 1.360(8) . ?
O1_1 Al6 1.717(5) . ?
C1_1 C3_1 1.548(9) . ?
C1_1 C4_1 1.553(9) . ?
C1_1 C2_1 1.571(9) . ?
C2_1 F3_1 1.320(8) . ?
C2_1 F2_1 1.334(8) . ?
C2_1 F1_1 1.345(8) . ?
C3_1 F6_1 1.322(8) . ?
C3_1 F4_1 1.349(8) . ?
C3_1 F5_1 1.352(8) . ?
C4_1 F9_1 1.327(8) . ?
C4_1 F8_1 1.342(8) . ?
C4_1 F7_1 1.353(8) . ?
Ba1 F1 2.589(4) . ?
Ba1 C2 3.156(7) . ?
Ba1 C1 3.168(7) . ?
Ba1 C6 3.169(7) . ?
Ba1 C4 3.176(7) . ?
F4 Al5 1.772(5) . ?
F4 Al6 1.777(5) . ?
Ba2 F2 2.590(4) . ?
Ba2 C1_26 3.134(7) . ?
Ba2 C2_26 3.176(7) . ?
Ba2 C6_26 3.179(8) . ?
Ba2 C3_26 3.193(7) . ?
F3 Al4 1.760(5) . ?
F3 Al3 1.779(5) . ?
Al2 F2 1.709(4) . ?
Al1 F1 1.700(4) . ?
C1 C2 1.409(11) . ?
C1 C6 1.413(12) . ?
C1 C7 1.530(11) . ?
C2 C3 1.415(11) . ?
C2 C8 1.529(10) . ?
C3 C4 1.422(11) . ?
C3 C9 1.508(11) . ?
C4 C5 1.395(11) . ?
C4 C10 1.521(11) . ?
C5 C6 1.402(11) . ?
C5 C11 1.508(11) . ?
C6 C12 1.520(11) . ?
C1_26 C6_26 1.386(12) . ?
C1_26 C2_26 1.430(11) . ?
C1_26 C7_26 1.518(12) . ?
C2_26 C3_26 1.388(11) . ?
C2_26 C8_26 1.511(12) . ?
C3_26 C4_26 1.414(11) . ?
C3_26 C9_26 1.538(12) . ?
C4_26 C5_26 1.388(13) . ?
C4_26 C10_26 1.545(13) . ?
C5_26 C6_26 1.431(14) . ?
C5_26 C11_26 1.508(13) . ?
C6_26 C12_26 1.518(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
C6_25 C1_25 F1_25 123.1(7) . . ?
C6_25 C1_25 C2_25 120.4(8) . . ?
F1_25 C1_25 C2_25 116.5(7) . . ?
C1_25 C2_25 C3_25 121.7(7) . . ?
C1_25 C2_25 F2_25 117.0(7) . . ?
C3_25 C2_25 F2_25 121.2(7) . . ?
C4_25 C3_25 C2_25 116.6(8) . . ?
C3_25 C4_25 C5_25 121.6(8) . . ?
C6_25 C5_25 C4_25 120.8(8) . . ?
C1_25 C6_25 C5_25 118.9(8) . . ?
C1_25 F1_25 Ba2 124.1(4) . . ?
C2_25 F2_25 Ba2 128.1(4) . . ?
F1_24 C1_24 C2_24 120.2(8) . . ?
F1_24 C1_24 C6_24 119.3(8) . . ?
C2_24 C1_24 C6_24 120.5(8) . . ?
C1_24 C2_24 C3_24 122.7(8) . . ?
C1_24 C2_24 F2_24 118.3(8) . . ?
C3_24 C2_24 F2_24 119.0(7) . . ?
C4_24 C3_24 C2_24 117.6(9) . . ?
C3_24 C4_24 C5_24 120.9(10) . . ?
C6_24 C5_24 C4_24 120.3(9) . . ?
C1_24 C6_24 C5_24 118.0(9) . . ?
C2_24 F2_24 Ba2 143.9(4) . . ?
C2_23 C1_23 F1_23 118.1(7) . . ?
C2_23 C1_23 C6_23 122.3(7) . . ?
F1_23 C1_23 C6_23 119.6(7) . . ?
C1_23 C2_23 F2_23 117.6(6) . . ?
C1_23 C2_23 C3_23 121.2(7) . . ?
F2_23 C2_23 C3_23 121.1(7) . . ?
C4_23 C3_23 C2_23 117.9(8) . . ?
C3_23 C4_23 C5_23 121.6(8) . . ?
C4_23 C5_23 C6_23 120.8(8) . . ?
C5_23 C6_23 C1_23 116.1(8) . . ?
C1_23 F1_23 Ba2 121.3(4) . . ?
C2_23 F2_23 Ba2 126.0(4) . . ?
C2_21 C1_21 F1_21 118.1(7) . . ?
C2_21 C1_21 C6_21 121.3(8) . . ?
F1_21 C1_21 C6_21 120.6(7) . . ?
C1_21 C2_21 F2_21 117.1(7) . . ?
C1_21 C2_21 C3_21 122.5(7) . . ?
F2_21 C2_21 C3_21 120.4(7) . . ?
C2_21 C3_21 C4_21 117.4(7) . . ?
C5_21 C4_21 C3_21 120.1(7) . . ?
C4_21 C5_21 C6_21 121.8(8) . . ?
C1_21 C6_21 C5_21 116.8(8) . . ?
C1_21 F1_21 Ba1 122.6(4) . . ?
C2_21 F2_21 Ba1 126.1(4) . . ?
F1_20 C1_20 C2_20 119.4(7) . . ?
F1_20 C1_20 C6_20 120.3(7) . . ?
C2_20 C1_20 C6_20 120.3(8) . . ?
C3_20 C2_20 C1_20 122.4(8) . . ?
C3_20 C2_20 F2_20 120.2(7) . . ?
C1_20 C2_20 F2_20 117.4(7) . . ?
C2_20 C3_20 C4_20 119.3(8) . . ?
C5_20 C4_20 C3_20 117.6(9) . . ?
C4_20 C5_20 C6_20 122.4(8) . . ?
C1_20 C6_20 C5_20 118.0(8) . . ?
C2_20 F2_20 Ba1 138.1(4) . . ?
C2_19 C1_19 C6_19 120.9(8) . . ?
C2_19 C1_19 F1_19 116.9(7) . . ?
C6_19 C1_19 F1_19 122.1(7) . . ?
C3_19 C2_19 C1_19 122.3(8) . . ?
C3_19 C2_19 F2_19 120.4(8) . . ?
C1_19 C2_19 F2_19 117.3(7) . . ?
C2_19 C3_19 C4_19 117.3(8) . . ?
C3_19 C4_19 C5_19 120.6(8) . . ?
C6_19 C5_19 C4_19 120.2(8) . . ?
C5_19 C6_19 C1_19 118.6(9) . . ?
C1_19 F1_19 Ba1 123.7(4) . . ?
C2_19 F2_19 Ba1 127.8(5) . . ?
C1_18 O1_18 Al1 151.3(5) . . ?
O1_18 C1_18 C4_18 109.5(6) . . ?
O1_18 C1_18 C3_18 109.2(6) . . ?
C4_18 C1_18 C3_18 108.7(6) . . ?
O1_18 C1_18 C2_18 110.6(6) . . ?
C4_18 C1_18 C2_18 109.7(6) . . ?
C3_18 C1_18 C2_18 109.1(6) . . ?
F3_18 C2_18 F2_18 109.5(6) . . ?
F3_18 C2_18 F1_18 106.9(7) . . ?
F2_18 C2_18 F1_18 107.7(7) . . ?
F3_18 C2_18 C1_18 110.4(6) . . ?
F2_18 C2_18 C1_18 111.9(6) . . ?
F1_18 C2_18 C1_18 110.2(6) . . ?
F5_18 C3_18 F4_18 107.1(7) . . ?
F5_18 C3_18 F6_18 107.7(7) . . ?
F4_18 C3_18 F6_18 107.9(7) . . ?
F5_18 C3_18 C1_18 110.8(7) . . ?
F4_18 C3_18 C1_18 110.9(6) . . ?
F6_18 C3_18 C1_18 112.2(7) . . ?
F8_18 C4_18 F9_18 107.5(6) . . ?
F8_18 C4_18 F7_18 108.6(6) . . ?
F9_18 C4_18 F7_18 107.1(6) . . ?
F8_18 C4_18 C1_18 113.0(7) . . ?
F9_18 C4_18 C1_18 109.7(6) . . ?
F7_18 C4_18 C1_18 110.8(6) . . ?
C1_17 O1_17 Al1 146.4(5) . . ?
O1_17 C1_17 C2_17 110.1(6) . . ?
O1_17 C1_17 C3_17 108.4(6) . . ?
C2_17 C1_17 C3_17 109.7(6) . . ?
O1_17 C1_17 C4_17 110.7(6) . . ?
C2_17 C1_17 C4_17 109.0(6) . . ?
C3_17 C1_17 C4_17 109.0(6) . . ?
F1_17 C2_17 F2_17 106.2(6) . . ?
F1_17 C2_17 F3_17 107.5(6) . . ?
F2_17 C2_17 F3_17 107.5(6) . . ?
F1_17 C2_17 C1_17 110.2(6) . . ?
F2_17 C2_17 C1_17 113.9(6) . . ?
F3_17 C2_17 C1_17 111.1(6) . . ?
F6_17 C3_17 F5_17 107.5(7) . . ?
F6_17 C3_17 F4_17 108.1(6) . . ?
F5_17 C3_17 F4_17 107.0(7) . . ?
F6_17 C3_17 C1_17 112.5(7) . . ?
F5_17 C3_17 C1_17 110.6(6) . . ?
F4_17 C3_17 C1_17 110.9(6) . . ?
F9_17 C4_17 F8_17 108.1(7) . . ?
F9_17 C4_17 F7_17 107.5(7) . . ?
F8_17 C4_17 F7_17 106.8(7) . . ?
F9_17 C4_17 C1_17 111.6(6) . . ?
F8_17 C4_17 C1_17 112.4(7) . . ?
F7_17 C4_17 C1_17 110.3(6) . . ?
C1_16 O1_16 Al1 139.5(4) . . ?
C1_16 O1_16 Ba1 120.9(4) . . ?
Al1 O1_16 Ba1 97.62(19) . . ?
O1_16 C1_16 C2_16 112.0(5) . . ?
O1_16 C1_16 C4_16 106.3(5) . . ?
C2_16 C1_16 C4_16 109.8(6) . . ?
O1_16 C1_16 C3_16 110.6(6) . . ?
C2_16 C1_16 C3_16 108.5(5) . . ?
C4_16 C1_16 C3_16 109.6(6) . . ?
F3_16 C2_16 F2_16 108.3(5) . . ?
F3_16 C2_16 F1_16 107.3(6) . . ?
F2_16 C2_16 F1_16 106.6(6) . . ?
F3_16 C2_16 C1_16 110.1(5) . . ?
F2_16 C2_16 C1_16 112.7(5) . . ?
F1_16 C2_16 C1_16 111.5(6) . . ?
F5_16 C3_16 F4_16 107.8(6) . . ?
F5_16 C3_16 F6_16 109.7(6) . . ?
F4_16 C3_16 F6_16 106.9(6) . . ?
F5_16 C3_16 C1_16 111.3(6) . . ?
F4_16 C3_16 C1_16 109.5(5) . . ?
F6_16 C3_16 C1_16 111.4(6) . . ?
F8_16 C4_16 F9_16 108.8(6) . . ?
F8_16 C4_16 F7_16 107.7(6) . . ?
F9_16 C4_16 F7_16 106.4(6) . . ?
F8_16 C4_16 C1_16 114.9(6) . . ?
F9_16 C4_16 C1_16 111.0(6) . . ?
F7_16 C4_16 C1_16 107.8(6) . . ?
C4_16 F7_16 Ba1 110.7(4) . . ?
C1_15 O1_15 Al2 146.7(5) . . ?
O1_15 C1_15 C2_15 109.9(6) . . ?
O1_15 C1_15 C4_15 107.2(6) . . ?
C2_15 C1_15 C4_15 110.1(6) . . ?
O1_15 C1_15 C3_15 109.6(6) . . ?
C2_15 C1_15 C3_15 110.4(6) . . ?
C4_15 C1_15 C3_15 109.7(6) . . ?
F1_15 C2_15 F2_15 108.0(7) . . ?
F1_15 C2_15 F3_15 107.1(7) . . ?
F2_15 C2_15 F3_15 106.7(6) . . ?
F1_15 C2_15 C1_15 111.7(6) . . ?
F2_15 C2_15 C1_15 112.3(7) . . ?
F3_15 C2_15 C1_15 110.8(7) . . ?
F6_15 C3_15 F5_15 107.8(7) . . ?
F6_15 C3_15 F4_15 108.9(7) . . ?
F5_15 C3_15 F4_15 107.2(7) . . ?
F6_15 C3_15 C1_15 111.8(7) . . ?
F5_15 C3_15 C1_15 110.9(6) . . ?
F4_15 C3_15 C1_15 110.1(7) . . ?
F7_15 C4_15 F8_15 108.3(7) . . ?
F7_15 C4_15 F9_15 107.4(7) . . ?
F8_15 C4_15 F9_15 106.8(6) . . ?
F7_15 C4_15 C1_15 112.1(6) . . ?
F8_15 C4_15 C1_15 112.5(6) . . ?
F9_15 C4_15 C1_15 109.5(6) . . ?
C1_14 O1_14 Al2 149.7(5) . . ?
O1_14 C1_14 C2_14 110.1(5) . . ?
O1_14 C1_14 C3_14 109.3(6) . . ?
C2_14 C1_14 C3_14 109.8(6) . . ?
O1_14 C1_14 C4_14 109.6(6) . . ?
C2_14 C1_14 C4_14 109.4(6) . . ?
C3_14 C1_14 C4_14 108.6(6) . . ?
F1_14 C2_14 F3_14 106.7(6) . . ?
F1_14 C2_14 F2_14 107.5(6) . . ?
F3_14 C2_14 F2_14 107.8(6) . . ?
F1_14 C2_14 C1_14 110.7(6) . . ?
F3_14 C2_14 C1_14 110.7(6) . . ?
F2_14 C2_14 C1_14 113.1(6) . . ?
F4_14 C3_14 F6_14 108.7(7) . . ?
F4_14 C3_14 F5_14 108.0(7) . . ?
F6_14 C3_14 F5_14 106.6(7) . . ?
F4_14 C3_14 C1_14 110.7(6) . . ?
F6_14 C3_14 C1_14 112.9(7) . . ?
F5_14 C3_14 C1_14 109.7(6) . . ?
F9_14 C4_14 F8_14 109.0(7) . . ?
F9_14 C4_14 F7_14 106.5(7) . . ?
F8_14 C4_14 F7_14 108.1(6) . . ?
F9_14 C4_14 C1_14 110.7(6) . . ?
F8_14 C4_14 C1_14 112.0(6) . . ?
F7_14 C4_14 C1_14 110.4(7) . . ?
C1_13 O1_13 Al2 137.9(4) . . ?
C1_13 O1_13 Ba2 122.3(4) . . ?
Al2 O1_13 Ba2 98.5(2) . . ?
O1_13 C1_13 C4_13 105.8(5) . . ?
O1_13 C1_13 C3_13 109.8(6) . . ?
C4_13 C1_13 C3_13 110.9(6) . . ?
O1_13 C1_13 C2_13 111.7(5) . . ?
C4_13 C1_13 C2_13 108.8(6) . . ?
C3_13 C1_13 C2_13 109.8(5) . . ?
F1_13 C2_13 F2_13 108.8(6) . . ?
F1_13 C2_13 F3_13 107.6(6) . . ?
F2_13 C2_13 F3_13 108.5(6) . . ?
F1_13 C2_13 C1_13 111.9(6) . . ?
F2_13 C2_13 C1_13 111.8(5) . . ?
F3_13 C2_13 C1_13 108.1(5) . . ?
F5_13 C3_13 F6_13 107.7(6) . . ?
F5_13 C3_13 F4_13 108.4(6) . . ?
F6_13 C3_13 F4_13 108.6(6) . . ?
F5_13 C3_13 C1_13 111.0(6) . . ?
F6_13 C3_13 C1_13 111.8(6) . . ?
F4_13 C3_13 C1_13 109.3(6) . . ?
F9_13 C4_13 F8_13 109.5(6) . . ?
F9_13 C4_13 F7_13 105.9(6) . . ?
F8_13 C4_13 F7_13 108.1(6) . . ?
F9_13 C4_13 C1_13 112.0(6) . . ?
F8_13 C4_13 C1_13 113.4(6) . . ?
F7_13 C4_13 C1_13 107.6(6) . . ?
C4_13 F7_13 Ba2 110.2(4) . . ?
C1_12 O1_12 Al4 149.2(5) . . ?
O1_12 C1_12 C3_12 109.6(6) . . ?
O1_12 C1_12 C2_12 109.4(6) . . ?
C3_12 C1_12 C2_12 109.3(6) . . ?
O1_12 C1_12 C4_12 110.2(6) . . ?
C3_12 C1_12 C4_12 108.0(6) . . ?
C2_12 C1_12 C4_12 110.4(6) . . ?
F3_12 C2_12 F2_12 107.8(7) . . ?
F3_12 C2_12 F1_12 108.5(6) . . ?
F2_12 C2_12 F1_12 106.6(6) . . ?
F3_12 C2_12 C1_12 110.8(6) . . ?
F2_12 C2_12 C1_12 112.9(6) . . ?
F1_12 C2_12 C1_12 110.0(6) . . ?
F4_12 C3_12 F6_12 107.3(6) . . ?
F4_12 C3_12 F5_12 107.9(6) . . ?
F6_12 C3_12 F5_12 105.8(6) . . ?
F4_12 C3_12 C1_12 110.9(6) . . ?
F6_12 C3_12 C1_12 113.8(6) . . ?
F5_12 C3_12 C1_12 110.8(6) . . ?
F7_12 C4_12 F9_12 109.0(6) . . ?
F7_12 C4_12 F8_12 108.0(6) . . ?
F9_12 C4_12 F8_12 107.8(6) . . ?
F7_12 C4_12 C1_12 110.6(6) . . ?
F9_12 C4_12 C1_12 109.4(6) . . ?
F8_12 C4_12 C1_12 112.0(6) . . ?
C1_11 O1_11 Al4 143.5(4) . . ?
O1_11 C1_11 C2_11 110.6(5) . . ?
O1_11 C1_11 C4_11 110.1(5) . . ?
C2_11 C1_11 C4_11 110.3(5) . . ?
O1_11 C1_11 C3_11 107.3(5) . . ?
C2_11 C1_11 C3_11 108.6(5) . . ?
C4_11 C1_11 C3_11 109.8(5) . . ?
F2_11 C2_11 F3_11 108.5(6) . . ?
F2_11 C2_11 F1_11 107.3(5) . . ?
F3_11 C2_11 F1_11 106.7(6) . . ?
F2_11 C2_11 C1_11 113.2(6) . . ?
F3_11 C2_11 C1_11 111.9(5) . . ?
F1_11 C2_11 C1_11 109.0(6) . . ?
F4_11 C3_11 F5_11 108.7(5) . . ?
F4_11 C3_11 F6_11 107.1(5) . . ?
F5_11 C3_11 F6_11 108.0(6) . . ?
F4_11 C3_11 C1_11 110.7(5) . . ?
F5_11 C3_11 C1_11 109.8(5) . . ?
F6_11 C3_11 C1_11 112.4(5) . . ?
F9_11 C4_11 F7_11 109.3(6) . . ?
F9_11 C4_11 F8_11 107.5(6) . . ?
F7_11 C4_11 F8_11 107.4(6) . . ?
F9_11 C4_11 C1_11 110.8(6) . . ?
F7_11 C4_11 C1_11 110.2(6) . . ?
F8_11 C4_11 C1_11 111.5(6) . . ?
C1_10 O1_10 Al4 149.4(5) . . ?
O1_10 C1_10 C2_10 111.9(6) . . ?
O1_10 C1_10 C4_10 108.0(6) . . ?
C2_10 C1_10 C4_10 108.8(6) . . ?
O1_10 C1_10 C3_10 108.8(6) . . ?
C2_10 C1_10 C3_10 108.7(7) . . ?
C4_10 C1_10 C3_10 110.6(7) . . ?
F2_10 C2_10 F3_10 105.9(7) . . ?
F2_10 C2_10 F1_10 108.7(7) . . ?
F3_10 C2_10 F1_10 106.8(7) . . ?
F2_10 C2_10 C1_10 114.4(7) . . ?
F3_10 C2_10 C1_10 111.1(7) . . ?
F1_10 C2_10 C1_10 109.7(7) . . ?
F6_10 C3_10 F5_10 109.7(8) . . ?
F6_10 C3_10 F4_10 107.6(8) . . ?
F5_10 C3_10 F4_10 110.6(8) . . ?
F6_10 C3_10 C1_10 112.0(7) . . ?
F5_10 C3_10 C1_10 108.6(7) . . ?
F4_10 C3_10 C1_10 108.4(7) . . ?
F9_10 C4_10 F7_10 108.1(7) . . ?
F9_10 C4_10 F8_10 108.2(6) . . ?
F7_10 C4_10 F8_10 107.6(6) . . ?
F9_10 C4_10 C1_10 111.7(6) . . ?
F7_10 C4_10 C1_10 110.4(6) . . ?
F8_10 C4_10 C1_10 110.7(6) . . ?
C1_9 O1_9 Al3 151.7(5) . . ?
O1_9 C1_9 C2_9 109.0(5) . . ?
O1_9 C1_9 C4_9 109.2(6) . . ?
C2_9 C1_9 C4_9 109.8(6) . . ?
O1_9 C1_9 C3_9 109.8(5) . . ?
C2_9 C1_9 C3_9 110.4(6) . . ?
C4_9 C1_9 C3_9 108.7(5) . . ?
F1_9 C2_9 F3_9 107.5(6) . . ?
F1_9 C2_9 F2_9 107.8(6) . . ?
F3_9 C2_9 F2_9 107.3(6) . . ?
F1_9 C2_9 C1_9 111.1(6) . . ?
F3_9 C2_9 C1_9 111.0(6) . . ?
F2_9 C2_9 C1_9 111.9(6) . . ?
F4_9 C3_9 F5_9 107.0(6) . . ?
F4_9 C3_9 F6_9 107.7(6) . . ?
F5_9 C3_9 F6_9 106.8(6) . . ?
F4_9 C3_9 C1_9 110.6(6) . . ?
F5_9 C3_9 C1_9 111.8(6) . . ?
F6_9 C3_9 C1_9 112.6(6) . . ?
F7_9 C4_9 F9_9 108.4(6) . . ?
F7_9 C4_9 F8_9 107.6(6) . . ?
F9_9 C4_9 F8_9 108.0(6) . . ?
F7_9 C4_9 C1_9 110.4(6) . . ?
F9_9 C4_9 C1_9 111.0(6) . . ?
F8_9 C4_9 C1_9 111.4(6) . . ?
C1_8 O1_8 Al3 148.7(5) . . ?
O1_8 C1_8 C3_8 112.0(6) . . ?
O1_8 C1_8 C2_8 109.8(6) . . ?
C3_8 C1_8 C2_8 108.5(6) . . ?
O1_8 C1_8 C4_8 107.9(6) . . ?
C3_8 C1_8 C4_8 109.7(6) . . ?
C2_8 C1_8 C4_8 108.9(6) . . ?
F3_8 C2_8 F2_8 106.9(6) . . ?
F3_8 C2_8 F1_8 107.8(6) . . ?
F2_8 C2_8 F1_8 107.4(6) . . ?
F3_8 C2_8 C1_8 110.5(6) . . ?
F2_8 C2_8 C1_8 112.6(6) . . ?
F1_8 C2_8 C1_8 111.4(6) . . ?
F4_8 C3_8 F5_8 107.5(7) . . ?
F4_8 C3_8 F6_8 106.5(7) . . ?
F5_8 C3_8 F6_8 108.1(6) . . ?
F4_8 C3_8 C1_8 109.6(6) . . ?
F5_8 C3_8 C1_8 111.7(7) . . ?
F6_8 C3_8 C1_8 113.2(6) . . ?
F9_8 C4_8 F8_8 108.0(6) . . ?
F9_8 C4_8 F7_8 107.3(7) . . ?
F8_8 C4_8 F7_8 108.3(6) . . ?
F9_8 C4_8 C1_8 111.3(6) . . ?
F8_8 C4_8 C1_8 111.7(6) . . ?
F7_8 C4_8 C1_8 110.1(6) . . ?
C1_7 O1_7 Al3 154.1(5) . . ?
O1_7 C1_7 C4_7 111.9(6) . . ?
O1_7 C1_7 C2_7 107.9(6) . . ?
C4_7 C1_7 C2_7 108.4(6) . . ?
O1_7 C1_7 C3_7 109.4(6) . . ?
C4_7 C1_7 C3_7 110.4(6) . . ?
C2_7 C1_7 C3_7 108.7(6) . . ?
F1_7 C2_7 F3_7 107.1(6) . . ?
F1_7 C2_7 F2_7 107.9(6) . . ?
F3_7 C2_7 F2_7 107.0(6) . . ?
F1_7 C2_7 C1_7 111.9(6) . . ?
F3_7 C2_7 C1_7 110.5(6) . . ?
F2_7 C2_7 C1_7 112.2(6) . . ?
F4_7 C3_7 F6_7 107.0(6) . . ?
F4_7 C3_7 F5_7 109.1(6) . . ?
F6_7 C3_7 F5_7 107.0(6) . . ?
F4_7 C3_7 C1_7 110.2(6) . . ?
F6_7 C3_7 C1_7 111.9(6) . . ?
F5_7 C3_7 C1_7 111.3(6) . . ?
F8_7 C4_7 F9_7 109.2(7) . . ?
F8_7 C4_7 F7_7 107.6(7) . . ?
F9_7 C4_7 F7_7 108.1(6) . . ?
F8_7 C4_7 C1_7 112.5(6) . . ?
F9_7 C4_7 C1_7 109.5(6) . . ?
F7_7 C4_7 C1_7 109.9(6) . . ?
C1_6 O1_6 Al5 152.7(5) . . ?
O1_6 C1_6 C4_6 110.1(6) . . ?
O1_6 C1_6 C2_6 109.3(6) . . ?
C4_6 C1_6 C2_6 109.4(6) . . ?
O1_6 C1_6 C3_6 110.6(6) . . ?
C4_6 C1_6 C3_6 108.9(6) . . ?
C2_6 C1_6 C3_6 108.6(6) . . ?
F3_6 C2_6 F2_6 108.1(7) . . ?
F3_6 C2_6 F1_6 106.8(7) . . ?
F2_6 C2_6 F1_6 107.8(6) . . ?
F3_6 C2_6 C1_6 110.6(6) . . ?
F2_6 C2_6 C1_6 112.5(7) . . ?
F1_6 C2_6 C1_6 110.9(6) . . ?
F6_6 C3_6 F4_6 107.8(6) . . ?
F6_6 C3_6 F5_6 108.3(6) . . ?
F4_6 C3_6 F5_6 107.4(6) . . ?
F6_6 C3_6 C1_6 112.7(6) . . ?
F4_6 C3_6 C1_6 110.1(6) . . ?
F5_6 C3_6 C1_6 110.3(6) . . ?
F8_6 C4_6 F9_6 107.1(6) . . ?
F8_6 C4_6 F7_6 108.0(6) . . ?
F9_6 C4_6 F7_6 106.4(6) . . ?
F8_6 C4_6 C1_6 114.4(6) . . ?
F9_6 C4_6 C1_6 110.1(6) . . ?
F7_6 C4_6 C1_6 110.4(6) . . ?
C1_5 O1_5 Al5 145.6(5) . . ?
O1_5 C1_5 C2_5 111.0(5) . . ?
O1_5 C1_5 C4_5 110.9(5) . . ?
C2_5 C1_5 C4_5 108.9(5) . . ?
O1_5 C1_5 C3_5 106.4(5) . . ?
C2_5 C1_5 C3_5 109.3(6) . . ?
C4_5 C1_5 C3_5 110.3(5) . . ?
F1_5 C2_5 F2_5 106.9(6) . . ?
F1_5 C2_5 F3_5 106.9(6) . . ?
F2_5 C2_5 F3_5 106.9(6) . . ?
F1_5 C2_5 C1_5 110.8(6) . . ?
F2_5 C2_5 C1_5 113.4(6) . . ?
F3_5 C2_5 C1_5 111.6(6) . . ?
F5_5 C3_5 F4_5 108.7(6) . . ?
F5_5 C3_5 F6_5 107.2(6) . . ?
F4_5 C3_5 F6_5 106.5(5) . . ?
F5_5 C3_5 C1_5 110.6(6) . . ?
F4_5 C3_5 C1_5 111.8(6) . . ?
F6_5 C3_5 C1_5 111.8(6) . . ?
F7_5 C4_5 F9_5 108.2(6) . . ?
F7_5 C4_5 F8_5 107.7(6) . . ?
F9_5 C4_5 F8_5 107.6(6) . . ?
F7_5 C4_5 C1_5 111.0(6) . . ?
F9_5 C4_5 C1_5 110.0(5) . . ?
F8_5 C4_5 C1_5 112.2(6) . . ?
C1_4 O1_4 Al5 146.9(5) . . ?
O1_4 C1_4 C2_4 112.0(6) . . ?
O1_4 C1_4 C4_4 107.5(6) . . ?
C2_4 C1_4 C4_4 110.7(6) . . ?
O1_4 C1_4 C3_4 109.4(6) . . ?
C2_4 C1_4 C3_4 109.0(6) . . ?
C4_4 C1_4 C3_4 108.2(6) . . ?
F2_4 C2_4 F3_4 106.3(6) . . ?
F2_4 C2_4 F1_4 109.8(6) . . ?
F3_4 C2_4 F1_4 108.4(7) . . ?
F2_4 C2_4 C1_4 112.6(6) . . ?
F3_4 C2_4 C1_4 110.7(6) . . ?
F1_4 C2_4 C1_4 109.0(6) . . ?
F4_4 C3_4 F6_4 106.6(7) . . ?
F4_4 C3_4 F5_4 110.4(7) . . ?
F6_4 C3_4 F5_4 108.6(6) . . ?
F4_4 C3_4 C1_4 110.9(6) . . ?
F6_4 C3_4 C1_4 111.3(6) . . ?
F5_4 C3_4 C1_4 109.0(6) . . ?
F7_4 C4_4 F9_4 111.0(7) . . ?
F7_4 C4_4 F8_4 110.2(7) . . ?
F9_4 C4_4 F8_4 106.7(7) . . ?
F7_4 C4_4 C1_4 110.4(7) . . ?
F9_4 C4_4 C1_4 108.9(6) . . ?
F8_4 C4_4 C1_4 109.6(6) . . ?
C1_3 O1_3 Al6 146.2(4) . . ?
O1_3 C1_3 C2_3 110.1(5) . . ?
O1_3 C1_3 C4_3 110.5(5) . . ?
C2_3 C1_3 C4_3 109.5(5) . . ?
O1_3 C1_3 C3_3 108.1(5) . . ?
C2_3 C1_3 C3_3 110.9(5) . . ?
C4_3 C1_3 C3_3 107.9(5) . . ?
F3_3 C2_3 F1_3 108.5(6) . . ?
F3_3 C2_3 F2_3 109.1(6) . . ?
F1_3 C2_3 F2_3 107.5(6) . . ?
F3_3 C2_3 C1_3 110.3(6) . . ?
F1_3 C2_3 C1_3 110.0(5) . . ?
F2_3 C2_3 C1_3 111.4(6) . . ?
F4_3 C3_3 F6_3 108.9(6) . . ?
F4_3 C3_3 F5_3 109.1(6) . . ?
F6_3 C3_3 F5_3 106.9(6) . . ?
F4_3 C3_3 C1_3 111.3(5) . . ?
F6_3 C3_3 C1_3 110.6(6) . . ?
F5_3 C3_3 C1_3 109.9(5) . . ?
F7_3 C4_3 F8_3 108.1(5) . . ?
F7_3 C4_3 F9_3 107.3(5) . . ?
F8_3 C4_3 F9_3 107.9(5) . . ?
F7_3 C4_3 C1_3 110.7(5) . . ?
F8_3 C4_3 C1_3 112.5(5) . . ?
F9_3 C4_3 C1_3 110.2(5) . . ?
C1_2 O1_2 Al6 151.3(5) . . ?
O1_2 C1_2 C4_2 109.9(5) . . ?
O1_2 C1_2 C2_2 110.3(5) . . ?
C4_2 C1_2 C2_2 109.6(5) . . ?
O1_2 C1_2 C3_2 107.7(5) . . ?
C4_2 C1_2 C3_2 110.5(5) . . ?
C2_2 C1_2 C3_2 109.0(6) . . ?
F3_2 C2_2 F2_2 107.3(6) . . ?
F3_2 C2_2 F1_2 107.7(6) . . ?
F2_2 C2_2 F1_2 107.9(6) . . ?
F3_2 C2_2 C1_2 111.6(6) . . ?
F2_2 C2_2 C1_2 113.5(6) . . ?
F1_2 C2_2 C1_2 108.6(6) . . ?
F5_2 C3_2 F4_2 108.4(6) . . ?
F5_2 C3_2 F6_2 107.1(6) . . ?
F4_2 C3_2 F6_2 107.4(6) . . ?
F5_2 C3_2 C1_2 112.2(6) . . ?
F4_2 C3_2 C1_2 110.7(5) . . ?
F6_2 C3_2 C1_2 111.0(6) . . ?
F9_2 C4_2 F8_2 108.8(6) . . ?
F9_2 C4_2 F7_2 107.4(6) . . ?
F8_2 C4_2 F7_2 107.6(6) . . ?
F9_2 C4_2 C1_2 110.6(6) . . ?
F8_2 C4_2 C1_2 112.5(6) . . ?
F7_2 C4_2 C1_2 109.7(6) . . ?
C1_1 O1_1 Al6 142.4(4) . . ?
O1_1 C1_1 C3_1 111.4(6) . . ?
O1_1 C1_1 C4_1 112.1(5) . . ?
C3_1 C1_1 C4_1 107.9(5) . . ?
O1_1 C1_1 C2_1 107.0(5) . . ?
C3_1 C1_1 C2_1 109.4(6) . . ?
C4_1 C1_1 C2_1 109.0(5) . . ?
F3_1 C2_1 F2_1 109.9(6) . . ?
F3_1 C2_1 F1_1 107.6(6) . . ?
F2_1 C2_1 F1_1 107.6(6) . . ?
F3_1 C2_1 C1_1 110.4(6) . . ?
F2_1 C2_1 C1_1 111.2(6) . . ?
F1_1 C2_1 C1_1 110.1(6) . . ?
F6_1 C3_1 F4_1 108.1(6) . . ?
F6_1 C3_1 F5_1 107.5(6) . . ?
F4_1 C3_1 F5_1 105.4(6) . . ?
F6_1 C3_1 C1_1 115.0(6) . . ?
F4_1 C3_1 C1_1 109.6(5) . . ?
F5_1 C3_1 C1_1 110.7(6) . . ?
F9_1 C4_1 F8_1 108.6(6) . . ?
F9_1 C4_1 F7_1 106.8(6) . . ?
F8_1 C4_1 F7_1 107.0(5) . . ?
F9_1 C4_1 C1_1 110.6(5) . . ?
F8_1 C4_1 C1_1 113.3(5) . . ?
F7_1 C4_1 C1_1 110.2(6) . . ?
F1 Ba1 F2_21 121.41(13) . . ?
F1 Ba1 F2_19 67.76(13) . . ?
F2_21 Ba1 F2_19 159.23(14) . . ?
F1 Ba1 F1_21 68.19(13) . . ?
F2_21 Ba1 F1_21 55.02(13) . . ?
F2_19 Ba1 F1_21 135.51(13) . . ?
F1 Ba1 F2_20 169.78(13) . . ?
F2_21 Ba1 F2_20 58.59(13) . . ?
F2_19 Ba1 F2_20 108.80(14) . . ?
F1_21 Ba1 F2_20 113.48(13) . . ?
F1 Ba1 F1_19 121.11(13) . . ?
F2_21 Ba1 F1_19 111.38(13) . . ?
F2_19 Ba1 F1_19 54.03(13) . . ?
F1_21 Ba1 F1_19 163.48(13) . . ?
F2_20 Ba1 F1_19 54.77(13) . . ?
F1 Ba1 O1_16 53.61(12) . . ?
F2_21 Ba1 O1_16 96.00(14) . . ?
F2_19 Ba1 O1_16 74.24(14) . . ?
F1_21 Ba1 O1_16 75.15(14) . . ?
F2_20 Ba1 O1_16 116.45(13) . . ?
F1_19 Ba1 O1_16 99.03(14) . . ?
F1 Ba1 F7_16 109.13(12) . . ?
F2_21 Ba1 F7_16 64.03(15) . . ?
F2_19 Ba1 F7_16 95.72(15) . . ?
F1_21 Ba1 F7_16 92.79(15) . . ?
F2_20 Ba1 F7_16 61.09(13) . . ?
F1_19 Ba1 F7_16 71.52(15) . . ?
O1_16 Ba1 F7_16 55.55(12) . . ?
F1 Ba1 C2 105.78(17) . . ?
F2_21 Ba1 C2 112.35(17) . . ?
F2_19 Ba1 C2 79.64(17) . . ?
F1_21 Ba1 C2 118.49(16) . . ?
F2_20 Ba1 C2 82.53(17) . . ?
F1_19 Ba1 C2 73.86(17) . . ?
O1_16 Ba1 C2 151.51(16) . . ?
F7_16 Ba1 C2 139.87(17) . . ?
F1 Ba1 C1 80.13(17) . . ?
F2_21 Ba1 C1 126.86(17) . . ?
F2_19 Ba1 C1 71.16(17) . . ?
F1_21 Ba1 C1 106.91(17) . . ?
F2_20 Ba1 C1 108.26(18) . . ?
F1_19 Ba1 C1 88.75(18) . . ?
O1_16 Ba1 C1 130.03(16) . . ?
F7_16 Ba1 C1 160.26(19) . . ?
C2 Ba1 C1 25.7(2) . . ?
F1 Ba1 C6 68.12(16) . . ?
F2_21 Ba1 C6 112.37(19) . . ?
F2_19 Ba1 C6 88.20(19) . . ?
F1_21 Ba1 C6 81.20(18) . . ?
F2_20 Ba1 C6 121.92(17) . . ?
F1_19 Ba1 C6 114.52(18) . . ?
O1_16 Ba1 C6 121.62(16) . . ?
F7_16 Ba1 C6 173.96(19) . . ?
C2 Ba1 C6 45.39(19) . . ?
C1 Ba1 C6 25.8(2) . . ?
F1 Ba1 C4 107.68(18) . . ?
F2_21 Ba1 C4 74.22(18) . . ?
F2_19 Ba1 C4 122.84(18) . . ?
F1_21 Ba1 C4 76.87(17) . . ?
F2_20 Ba1 C4 82.36(18) . . ?
F1_19 Ba1 C4 110.13(17) . . ?
O1_16 Ba1 C4 150.84(18) . . ?
F7_16 Ba1 C4 134.41(18) . . ?
C2 Ba1 C4 45.41(19) . . ?
C1 Ba1 C4 52.6(2) . . ?
C6 Ba1 C4 44.9(2) . . ?
Al5 F4 Al6 178.0(3) . . ?
F2 Ba2 F2_23 121.33(14) . . ?
F2 Ba2 F2_25 67.99(14) . . ?
F2_23 Ba2 F2_25 162.37(14) . . ?
F2 Ba2 F2_24 170.49(14) . . ?
F2_23 Ba2 F2_24 58.16(13) . . ?
F2_25 Ba2 F2_24 109.93(13) . . ?
F2 Ba2 F1_23 67.31(13) . . ?
F2_23 Ba2 F1_23 55.28(13) . . ?
F2_25 Ba2 F1_23 135.08(13) . . ?
F2_24 Ba2 F1_23 113.40(13) . . ?
F2 Ba2 O1_13 54.03(12) . . ?
F2_23 Ba2 O1_13 96.37(14) . . ?
F2_25 Ba2 O1_13 76.94(15) . . ?
F2_24 Ba2 O1_13 116.60(14) . . ?
F1_23 Ba2 O1_13 73.74(14) . . ?
F2 Ba2 F1_25 121.24(13) . . ?
F2_23 Ba2 F1_25 112.06(13) . . ?
F2_25 Ba2 F1_25 54.31(13) . . ?
F2_24 Ba2 F1_25 55.65(13) . . ?
F1_23 Ba2 F1_25 163.63(13) . . ?
O1_13 Ba2 F1_25 99.52(14) . . ?
F2 Ba2 F7_13 109.50(12) . . ?
F2_23 Ba2 F7_13 66.70(16) . . ?
F2_25 Ba2 F7_13 96.49(17) . . ?
F2_24 Ba2 F7_13 61.14(14) . . ?
F1_23 Ba2 F7_13 94.12(16) . . ?
O1_13 Ba2 F7_13 55.47(12) . . ?
F1_25 Ba2 F7_13 70.13(16) . . ?
F2 Ba2 C1_26 78.75(17) . . ?
F2_23 Ba2 C1_26 124.81(18) . . ?
F2_25 Ba2 C1_26 69.92(19) . . ?
F2_24 Ba2 C1_26 109.60(18) . . ?
F1_23 Ba2 C1_26 105.14(19) . . ?
O1_13 Ba2 C1_26 129.90(17) . . ?
F1_25 Ba2 C1_26 90.67(19) . . ?
F7_13 Ba2 C1_26 160.7(2) . . ?
F2 Ba2 C2_26 104.43(17) . . ?
F2_23 Ba2 C2_26 113.17(18) . . ?
F2_25 Ba2 C2_26 75.58(18) . . ?
F2_24 Ba2 C2_26 83.58(18) . . ?
F1_23 Ba2 C2_26 120.09(17) . . ?
O1_13 Ba2 C2_26 150.29(17) . . ?
F1_25 Ba2 C2_26 73.08(18) . . ?
F7_13 Ba2 C2_26 139.10(18) . . ?
C1_26 Ba2 C2_26 26.2(2) . . ?
F2 Ba2 C6_26 70.17(18) . . ?
F2_23 Ba2 C6_26 107.8(2) . . ?
F2_25 Ba2 C6_26 89.3(2) . . ?
F2_24 Ba2 C6_26 119.32(19) . . ?
F1_23 Ba2 C6_26 79.87(19) . . ?
O1_13 Ba2 C6_26 123.80(18) . . ?
F1_25 Ba2 C6_26 115.69(19) . . ?
F7_13 Ba2 C6_26 173.6(2) . . ?
C1_26 Ba2 C6_26 25.4(2) . . ?
C2_26 Ba2 C6_26 45.2(2) . . ?
F2 Ba2 C3_26 121.59(17) . . ?
F2_23 Ba2 C3_26 88.01(18) . . ?
F2_25 Ba2 C3_26 99.49(18) . . ?
F2_24 Ba2 C3_26 67.69(18) . . ?
F1_23 Ba2 C3_26 107.19(17) . . ?
O1_13 Ba2 C3_26 175.07(18) . . ?
F1_25 Ba2 C3_26 80.83(17) . . ?
F7_13 Ba2 C3_26 128.82(18) . . ?
C1_26 Ba2 C3_26 45.2(2) . . ?
C2_26 Ba2 C3_26 25.2(2) . . ?
C6_26 Ba2 C3_26 52.3(2) . . ?
Al4 F3 Al3 171.9(3) . . ?
O1_8 Al3 O1_9 110.9(3) . . ?
O1_8 Al3 O1_7 114.3(3) . . ?
O1_9 Al3 O1_7 117.9(3) . . ?
O1_8 Al3 F3 103.9(3) . . ?
O1_9 Al3 F3 107.6(3) . . ?
O1_7 Al3 F3 100.4(3) . . ?
O1_6 Al5 O1_4 111.7(3) . . ?
O1_6 Al5 O1_5 118.8(3) . . ?
O1_4 Al5 O1_5 111.8(3) . . ?
O1_6 Al5 F4 106.7(3) . . ?
O1_4 Al5 F4 105.3(3) . . ?
O1_5 Al5 F4 100.9(3) . . ?
O1_15 Al2 F2 112.0(3) . . ?
O1_15 Al2 O1_14 112.6(3) . . ?
F2 Al2 O1_14 113.0(3) . . ?
O1_15 Al2 O1_13 108.7(3) . . ?
F2 Al2 O1_13 93.0(2) . . ?
O1_14 Al2 O1_13 116.0(3) . . ?
O1_15 Al2 Ba2 115.6(2) . . ?
F2 Al2 Ba2 40.63(14) . . ?
O1_14 Al2 Ba2 131.3(2) . . ?
O1_13 Al2 Ba2 52.71(17) . . ?
F1 Al1 O1_18 112.9(3) . . ?
F1 Al1 O1_17 112.6(2) . . ?
O1_18 Al1 O1_17 111.7(3) . . ?
F1 Al1 O1_16 93.3(2) . . ?
O1_18 Al1 O1_16 116.8(3) . . ?
O1_17 Al1 O1_16 108.3(3) . . ?
F1 Al1 Ba1 40.31(14) . . ?
O1_18 Al1 Ba1 133.1(2) . . ?
O1_17 Al1 Ba1 114.60(19) . . ?
O1_16 Al1 Ba1 53.60(16) . . ?
Al1 F1 Ba1 114.6(2) . . ?
O1_10 Al4 O1_12 112.7(3) . . ?
O1_10 Al4 O1_11 111.2(3) . . ?
O1_12 Al4 O1_11 116.5(3) . . ?
O1_10 Al4 F3 106.5(3) . . ?
O1_12 Al4 F3 108.1(3) . . ?
O1_11 Al4 F3 100.6(2) . . ?
O1_2 Al6 O1_3 111.8(3) . . ?
O1_2 Al6 O1_1 118.1(3) . . ?
O1_3 Al6 O1_1 109.9(3) . . ?
O1_2 Al6 F4 106.9(2) . . ?
O1_3 Al6 F4 108.2(3) . . ?
O1_1 Al6 F4 100.9(2) . . ?
Al2 F2 Ba2 113.91(19) . . ?
C2 C1 C6 119.7(7) . . ?
C2 C1 C7 121.9(7) . . ?
C6 C1 C7 118.4(7) . . ?
C2 C1 Ba1 76.7(4) . . ?
C6 C1 Ba1 77.2(4) . . ?
C7 C1 Ba1 117.7(5) . . ?
C1 C2 C3 120.2(7) . . ?
C1 C2 C8 120.7(7) . . ?
C3 C2 C8 119.0(7) . . ?
C1 C2 Ba1 77.6(4) . . ?
C3 C2 Ba1 78.5(4) . . ?
C8 C2 Ba1 117.7(5) . . ?
C2 C3 C4 119.0(7) . . ?
C2 C3 C9 120.3(7) . . ?
C4 C3 C9 120.7(7) . . ?
C2 C3 Ba1 75.8(4) . . ?
C4 C3 Ba1 76.5(4) . . ?
C9 C3 Ba1 120.3(5) . . ?
C5 C4 C3 120.6(7) . . ?
C5 C4 C10 120.9(7) . . ?
C3 C4 C10 118.2(7) . . ?
C5 C4 Ba1 78.9(4) . . ?
C3 C4 Ba1 77.7(4) . . ?
C10 C4 Ba1 118.6(5) . . ?
C4 C5 C6 120.0(7) . . ?
C4 C5 C11 121.8(7) . . ?
C6 C5 C11 118.2(7) . . ?
C4 C5 Ba1 75.9(4) . . ?
C6 C5 Ba1 75.5(4) . . ?
C11 C5 Ba1 121.1(5) . . ?
C5 C6 C1 120.3(7) . . ?
C5 C6 C12 119.9(8) . . ?
C1 C6 C12 119.5(8) . . ?
C5 C6 Ba1 79.1(4) . . ?
C1 C6 Ba1 77.1(4) . . ?
C12 C6 Ba1 119.1(5) . . ?
C6_26 C1_26 C2_26 120.2(8) . . ?
C6_26 C1_26 C7_26 119.5(8) . . ?
C2_26 C1_26 C7_26 120.2(8) . . ?
C6_26 C1_26 Ba2 79.1(5) . . ?
C2_26 C1_26 Ba2 78.6(4) . . ?
C7_26 C1_26 Ba2 116.7(5) . . ?
C3_26 C2_26 C1_26 119.3(7) . . ?
C3_26 C2_26 C8_26 119.4(7) . . ?
C1_26 C2_26 C8_26 121.3(7) . . ?
C3_26 C2_26 Ba2 78.1(4) . . ?
C1_26 C2_26 Ba2 75.3(4) . . ?
C8_26 C2_26 Ba2 118.3(5) . . ?
C2_26 C3_26 C4_26 120.3(8) . . ?
C2_26 C3_26 C9_26 117.9(8) . . ?
C4_26 C3_26 C9_26 121.7(8) . . ?
C2_26 C3_26 Ba2 76.8(4) . . ?
C4_26 C3_26 Ba2 77.7(5) . . ?
C9_26 C3_26 Ba2 118.6(5) . . ?
C5_26 C4_26 C3_26 121.0(8) . . ?
C5_26 C4_26 C10_26 119.1(8) . . ?
C3_26 C4_26 C10_26 119.8(9) . . ?
C5_26 C4_26 Ba2 77.6(5) . . ?
C3_26 C4_26 Ba2 76.7(4) . . ?
C10_26 C4_26 Ba2 120.5(5) . . ?
C4_26 C5_26 C6_26 118.9(7) . . ?
C4_26 C5_26 C11_26 121.9(11) . . ?
C6_26 C5_26 C11_26 119.0(10) . . ?
C4_26 C5_26 Ba2 77.4(5) . . ?
C6_26 C5_26 Ba2 76.0(5) . . ?
C11_26 C5_26 Ba2 121.8(6) . . ?
C1_26 C6_26 C5_26 120.3(8) . . ?
C1_26 C6_26 C12_26 120.3(10) . . ?
C5_26 C6_26 C12_26 119.4(9) . . ?
C1_26 C6_26 Ba2 75.5(5) . . ?
C5_26 C6_26 Ba2 78.1(5) . . ?
C12_26 C6_26 Ba2 118.2(5) . . ?

####################################################################### 
# 
# 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_P21_a
_database_code_depnum_ccdc_archive 'CCDC 1969780'
loop_
_audit_author_name
_audit_author_address
'Daniel Kratzert'
;Albert Ludwigs Universitaet Freiburg
Germany
;
_audit_update_record             
;
2019-12-03 deposited with the CCDC.	2020-01-13 downloaded from the CCDC.
;
_vrf_PLAT341_P21_a               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01703 Ang.  
RESPONSE: Completeness is less than 80% after 0.84 A resolution. Data was not
cut to better describe heavy disorder in anionic part.
;
_vrf_PLAT213_P21_a               
;
PROBLEM: Atom F2_21           has ADP max/min Ratio .....        4.5 prolat
RESPONSE: This is due to disorder of the used anion.
;
_vrf_PLAT029_P21_a               
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.952 Why?  
RESPONSE: Completeness is less than 80% after 0.84 A resolution. Data was not
cut to better describe heavy disorder in anionic part.
;
_audit_creation_method           'FinalCif by Daniel Kratzert, Freiburg 2019'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C52 H26 Al2 Ca F68 O7'
_chemical_formula_moiety         'C16 Al F36 O4, C24 H8 Al Ca F32 O3, C12 H18'
_chemical_formula_weight         2148.77
_chemical_melting_point          ?
_chemical_absolute_configuration ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'
_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'

_cell_length_a                   17.765(6)
_cell_length_b                   20.654(7)
_cell_length_c                   20.031(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.018(14)
_cell_angle_gamma                90
_cell_volume                     7339(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9702
_cell_measurement_theta_min      4.498
_cell_measurement_theta_max      54.149
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.945
_exptl_crystal_F_000             4208
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_exptl_absorpt_coefficient_mu    0.332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.484876
_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      ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_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           0.6
_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            25915
_diffrn_reflns_av_unetI/netI     0.0667
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_theta_min         1.018
_diffrn_reflns_theta_max         26.441
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measured_fraction_theta_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.917
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.857
_diffrn_reflns_point_group_measured_fraction_full 0.901
_reflns_number_total             25915
_reflns_number_gt                19648
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.816
_reflns_Friedel_fraction_max     0.793
_reflns_Friedel_fraction_full    0.847
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection       
'Bruker BIS 2015.5.1.2/11-Jun-2015 P2 && APEX2_2014.11-0'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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 inversion 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)+(0.0577P)²+66.9813P] 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         25915
_refine_ls_number_parameters     2475
_refine_ls_number_restraints     35197
_refine_ls_R_factor_all          0.1221
_refine_ls_R_factor_gt           0.0863
_refine_ls_wR_factor_ref         0.2190
_refine_ls_wR_factor_gt          0.2002
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      0.863
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.205
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   1.15(9)
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;

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'
Ca Ca 0.2262 0.3064 '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
O1_21 O 0.477(3) 0.2096(15) 0.449(3) 0.037(2) Uani 0.424(16) 1 d D U P A 2
C1_21 C 0.4505(12) 0.1482(12) 0.4439(10) 0.038(5) Uani 0.424(16) 1 d D U P A 2
C2_21 C 0.4404(16) 0.1295(12) 0.3692(11) 0.058(8) Uani 0.424(16) 1 d D U P A 2
F1_21 F 0.5073(18) 0.1178(19) 0.3438(15) 0.067(9) Uani 0.424(16) 1 d D U P A 2
F2_21 F 0.395(2) 0.0796(17) 0.3598(18) 0.102(14) Uani 0.424(16) 1 d D U P A 2
F3_21 F 0.414(3) 0.1781(19) 0.3309(18) 0.094(14) Uani 0.424(16) 1 d D U P A 2
C3_21 C 0.3747(13) 0.1429(13) 0.4794(12) 0.054(7) Uani 0.424(16) 1 d D U P A 2
F4_21 F 0.383(2) 0.175(2) 0.5370(17) 0.073(13) Uani 0.424(16) 1 d D U P A 2
F5_21 F 0.3184(14) 0.1692(18) 0.4424(17) 0.089(10) Uani 0.424(16) 1 d D U P A 2
F6_21 F 0.3557(19) 0.0826(13) 0.494(2) 0.067(11) Uani 0.424(16) 1 d D U P A 2
C4_21 C 0.5096(15) 0.1017(14) 0.4788(12) 0.062(8) Uani 0.424(16) 1 d D U P A 2
F7_21 F 0.5029(18) 0.1016(18) 0.5452(11) 0.082(10) Uani 0.424(16) 1 d D U P A 2
F8_21 F 0.503(3) 0.0415(14) 0.456(2) 0.124(15) Uani 0.424(16) 1 d D U P A 2
F9_21 F 0.5779(16) 0.123(2) 0.466(2) 0.107(14) Uani 0.424(16) 1 d D U P A 2
C1 C 0.5496(8) 0.6800(6) 0.1579(7) 0.027(3) Uani 1 1 d . . . . .
C2 C 0.4690(8) 0.6757(6) 0.1566(7) 0.029(3) Uani 1 1 d . . . . .
C3 C 0.4362(7) 0.6364(6) 0.2039(7) 0.027(3) Uani 1 1 d . . . . .
C4 C 0.4789(8) 0.5998(6) 0.2499(7) 0.028(3) Uani 1 1 d . . . . .
C5 C 0.5596(7) 0.6028(6) 0.2498(6) 0.025(3) Uani 1 1 d . . . . .
C6 C 0.5934(7) 0.6443(6) 0.2050(6) 0.023(3) Uani 1 1 d . . . . .
C7 C 0.5882(10) 0.7232(8) 0.1089(8) 0.046(4) Uani 1 1 d . . . . .
H7A H 0.625637 0.697998 0.085827 0.069 Uiso 1 1 calc R U . . .
H7B H 0.613318 0.759070 0.133194 0.069 Uiso 1 1 calc R U . . .
H7C H 0.550593 0.740573 0.076106 0.069 Uiso 1 1 calc R U . . .
C8 C 0.4226(10) 0.7155(8) 0.1069(9) 0.047(4) Uani 1 1 d . . . . .
H8A H 0.445714 0.714320 0.063563 0.070 Uiso 1 1 calc R U . . .
H8B H 0.420464 0.760355 0.122630 0.070 Uiso 1 1 calc R U . . .
H8C H 0.371469 0.697739 0.102133 0.070 Uiso 1 1 calc R U . . .
C9 C 0.3504(8) 0.6398(9) 0.2067(10) 0.054(5) Uani 1 1 d . . . . .
H9A H 0.332531 0.681969 0.189942 0.081 Uiso 1 1 calc R U . . .
H9B H 0.336349 0.634344 0.253048 0.081 Uiso 1 1 calc R U . . .
H9C H 0.327299 0.605318 0.178986 0.081 Uiso 1 1 calc R U . . .
C10 C 0.4415(10) 0.5589(8) 0.2999(8) 0.049(4) Uani 1 1 d . . . . .
H10A H 0.393128 0.543110 0.280508 0.073 Uiso 1 1 calc R U . . .
H10B H 0.432811 0.584767 0.339831 0.073 Uiso 1 1 calc R U . . .
H10C H 0.473945 0.521994 0.312318 0.073 Uiso 1 1 calc R U . . .
C11 C 0.6085(10) 0.5681(8) 0.3024(7) 0.046(4) Uani 1 1 d . . . . .
H11A H 0.610731 0.521934 0.291394 0.070 Uiso 1 1 calc R U . . .
H11B H 0.587080 0.573485 0.346135 0.070 Uiso 1 1 calc R U . . .
H11C H 0.659457 0.586408 0.303726 0.070 Uiso 1 1 calc R U . . .
C12 C 0.6782(8) 0.6563(9) 0.2097(10) 0.051(5) Uani 1 1 d . . . . .
H12A H 0.704318 0.616477 0.224074 0.076 Uiso 1 1 calc R U . . .
H12B H 0.689901 0.690771 0.242150 0.076 Uiso 1 1 calc R U . . .
H12C H 0.694791 0.669256 0.165749 0.076 Uiso 1 1 calc R U . . .
C1_19 C 0.0119(9) 0.6802(6) 0.6605(6) 0.031(3) Uani 1 1 d . . . . .
C2_19 C -0.0572(7) 0.6517(7) 0.6748(7) 0.028(3) Uani 1 1 d . . . . .
C3_19 C -0.0571(8) 0.6020(7) 0.7233(7) 0.031(3) Uani 1 1 d . . . . .
C4_19 C 0.0081(8) 0.5799(7) 0.7549(6) 0.029(3) Uani 1 1 d . . . . .
C5_19 C 0.0770(7) 0.6073(6) 0.7401(6) 0.023(3) Uani 1 1 d . . . . .
C6_19 C 0.0790(7) 0.6582(7) 0.6927(6) 0.028(3) Uani 1 1 d . . . . .
C7_19 C 0.0097(12) 0.7359(7) 0.6120(8) 0.053(5) Uani 1 1 d . . . . .
H7A_19 H 0.058155 0.738945 0.590927 0.080 Uiso 1 1 calc R U . . .
H7B_19 H 0.000300 0.776272 0.635935 0.080 Uiso 1 1 calc R U . . .
H7C_19 H -0.030680 0.728861 0.577565 0.080 Uiso 1 1 calc R U . . .
C8_19 C -0.1286(10) 0.6795(10) 0.6445(10) 0.062(5) Uani 1 1 d . . . . .
H8A_19 H -0.129744 0.674032 0.595867 0.093 Uiso 1 1 calc R U . . .
H8B_19 H -0.131073 0.725739 0.655293 0.093 Uiso 1 1 calc R U . . .
H8C_19 H -0.171723 0.657127 0.662440 0.093 Uiso 1 1 calc R U . . .
C9_19 C -0.1324(9) 0.5758(9) 0.7458(9) 0.049(4) Uani 1 1 d . . . . .
H9A_19 H -0.171744 0.583239 0.710466 0.074 Uiso 1 1 calc R U . . .
H9B_19 H -0.145821 0.598132 0.786643 0.074 Uiso 1 1 calc R U . . .
H9C_19 H -0.127754 0.529262 0.754562 0.074 Uiso 1 1 calc R U . . .
C10_19 C 0.0068(11) 0.5277(8) 0.8076(9) 0.056(5) Uani 1 1 d . . . . .
H10A_19 H -0.033931 0.536446 0.837441 0.084 Uiso 1 1 calc R U . . .
H10B_19 H 0.055157 0.527144 0.833485 0.084 Uiso 1 1 calc R U . . .
H10C_19 H -0.001617 0.485536 0.785956 0.084 Uiso 1 1 calc R U . . .
C11_19 C 0.1483(8) 0.5842(9) 0.7784(7) 0.043(4) Uani 1 1 d . . . . .
H11A_19 H 0.191835 0.591499 0.751342 0.064 Uiso 1 1 calc R U . . .
H11B_19 H 0.143897 0.537838 0.788077 0.064 Uiso 1 1 calc R U . . .
H11C_19 H 0.154930 0.608263 0.820441 0.064 Uiso 1 1 calc R U . . .
C12_19 C 0.1530(9) 0.6924(9) 0.6821(9) 0.052(5) Uani 1 1 d . . . . .
H12A_19 H 0.148027 0.718570 0.641336 0.078 Uiso 1 1 calc R U . . .
H12B_19 H 0.192916 0.660148 0.677690 0.078 Uiso 1 1 calc R U . . .
H12C_19 H 0.165780 0.720442 0.720471 0.078 Uiso 1 1 calc R U . . .
C1_18 C 0.7040(6) 0.5214(5) 0.1216(6) 0.026(3) Uani 1 1 d D U . . .
C2_18 C 0.6812(5) 0.4746(5) 0.1652(5) 0.022(2) Uani 1 1 d D U . . .
C3_18 C 0.7321(6) 0.4404(6) 0.2043(6) 0.026(3) Uani 1 1 d D U . . .
H3_18 H 0.715822 0.408495 0.234599 0.031 Uiso 1 1 calc R U . . .
C4_18 C 0.8082(6) 0.4532(6) 0.1989(6) 0.029(3) Uani 1 1 d D U . . .
H4_18 H 0.844844 0.429303 0.224878 0.035 Uiso 1 1 calc R U . . .
C5_18 C 0.8305(7) 0.5005(6) 0.1558(7) 0.033(3) Uani 1 1 d D U . . .
H5_18 H 0.882771 0.509114 0.152791 0.040 Uiso 1 1 calc R U . . .
C6_18 C 0.7788(6) 0.5359(6) 0.1167(6) 0.029(3) Uani 1 1 d D U . . .
H6_18 H 0.794479 0.568956 0.087567 0.034 Uiso 1 1 calc R U . . .
F1_18 F 0.6482(4) 0.5549(4) 0.0872(3) 0.0270(16) Uani 1 1 d D U . . .
F2_18 F 0.6042(4) 0.4656(4) 0.1678(4) 0.0299(17) Uani 1 1 d D U . . .
C1_17 C -0.1142(6) 0.4485(6) 0.6394(6) 0.031(3) Uani 1 1 d D U . . .
C2_17 C -0.1470(6) 0.4932(5) 0.5971(6) 0.029(3) Uani 1 1 d D U . . .
C3_17 C -0.2232(7) 0.4943(7) 0.5818(7) 0.044(4) Uani 1 1 d D U . . .
H3_17 H -0.245582 0.525324 0.551853 0.053 Uiso 1 1 calc R U . . .
C4_17 C -0.2660(8) 0.4474(8) 0.6125(8) 0.049(4) Uani 1 1 d D U . . .
H4_17 H -0.318999 0.446323 0.603641 0.059 Uiso 1 1 calc R U . . .
C5_17 C -0.2324(8) 0.4024(8) 0.6559(8) 0.053(4) Uani 1 1 d D U . . .
H5_17 H -0.263050 0.370968 0.675909 0.063 Uiso 1 1 calc R U . . .
C6_17 C -0.1559(7) 0.4020(7) 0.6706(7) 0.039(3) Uani 1 1 d D U . . .
H6_17 H -0.132907 0.371350 0.700645 0.047 Uiso 1 1 calc R U . . .
F1_17 F -0.0373(4) 0.4532(3) 0.6515(4) 0.0318(18) Uani 1 1 d D U . . .
F2_17 F -0.1012(4) 0.5394(4) 0.5706(4) 0.0327(18) Uani 1 1 d D U . . .
C1_16 C 0.3815(6) 0.4456(6) 0.1624(6) 0.031(3) Uani 1 1 d D U . . .
C2_16 C 0.3429(6) 0.4873(6) 0.1210(6) 0.035(3) Uani 1 1 d D U . . .
C3_16 C 0.2663(7) 0.4815(7) 0.1071(7) 0.047(4) Uani 1 1 d D U . . .
H3_16 H 0.239744 0.510825 0.077941 0.056 Uiso 1 1 calc R U . . .
C4_16 C 0.2298(8) 0.4311(8) 0.1374(8) 0.054(4) Uani 1 1 d D U . . .
H4_16 H 0.177178 0.425145 0.128519 0.064 Uiso 1 1 calc R U . . .
C5_16 C 0.2691(7) 0.3893(8) 0.1805(9) 0.054(4) Uani 1 1 d D U . . .
H5_16 H 0.242576 0.355972 0.201908 0.065 Uiso 1 1 calc R U . . .
C6_16 C 0.3461(7) 0.3949(7) 0.1931(8) 0.045(4) Uani 1 1 d D U . . .
H6_16 H 0.373317 0.365374 0.221554 0.054 Uiso 1 1 calc R U . . .
F1_16 F 0.4578(4) 0.4559(4) 0.1733(4) 0.0307(17) Uani 1 1 d D U . . .
F2_16 F 0.3845(4) 0.5367(4) 0.0944(4) 0.0318(17) Uani 1 1 d D U . . .
C1_15 C 0.2120(6) 0.5254(5) 0.6252(6) 0.025(2) Uani 1 1 d D U . . .
C2_15 C 0.1868(6) 0.4737(5) 0.6615(5) 0.027(3) Uani 1 1 d D U . . .
C3_15 C 0.2353(6) 0.4382(6) 0.7024(6) 0.028(3) Uani 1 1 d D U . . .
H3_15 H 0.217812 0.402728 0.727540 0.034 Uiso 1 1 calc R U . . .
C4_15 C 0.3105(6) 0.4555(7) 0.7058(7) 0.036(3) Uani 1 1 d D U . . .
H4_15 H 0.345476 0.431466 0.733457 0.043 Uiso 1 1 calc R U . . .
C5_15 C 0.3356(7) 0.5078(6) 0.6693(7) 0.035(3) Uani 1 1 d D U . . .
H5_15 H 0.387440 0.519161 0.672319 0.042 Uiso 1 1 calc R U . . .
C6_15 C 0.2861(6) 0.5431(7) 0.6287(7) 0.037(3) Uani 1 1 d D U . . .
H6_15 H 0.303108 0.578956 0.603886 0.044 Uiso 1 1 calc R U . . .
F1_15 F 0.1580(4) 0.5588(4) 0.5876(4) 0.0303(17) Uani 1 1 d D U . . .
F2_15 F 0.1104(4) 0.4623(3) 0.6576(4) 0.0286(17) Uani 1 1 d D U . . .
O1_14 O 0.0950(5) 0.6270(4) 0.4048(5) 0.032(2) Uani 1 1 d D U . . .
C1_14 C 0.1569(6) 0.6656(5) 0.3984(5) 0.029(2) Uani 1 1 d D U . . .
C2_14 C 0.2284(6) 0.6225(6) 0.4079(7) 0.044(3) Uani 1 1 d D U . . .
F1_14 F 0.2352(6) 0.5847(5) 0.3537(5) 0.066(3) Uani 1 1 d D U . . .
F2_14 F 0.2907(4) 0.6571(5) 0.4186(5) 0.061(3) Uani 1 1 d D U . . .
F3_14 F 0.2227(5) 0.5826(5) 0.4608(5) 0.056(3) Uani 1 1 d D U . . .
C3_14 C 0.1586(7) 0.7195(6) 0.4525(6) 0.045(3) Uani 1 1 d D U . . .
F4_14 F 0.0901(5) 0.7450(5) 0.4577(5) 0.051(2) Uani 1 1 d D U . . .
F5_14 F 0.1793(6) 0.6938(5) 0.5128(4) 0.064(3) Uani 1 1 d D U . . .
F6_14 F 0.2062(5) 0.7672(4) 0.4396(5) 0.051(2) Uani 1 1 d D U . . .
C4_14 C 0.1550(6) 0.6963(6) 0.3282(6) 0.041(3) Uani 1 1 d D U . . .
F7_14 F 0.1019(5) 0.7432(5) 0.3248(5) 0.058(3) Uani 1 1 d D U . . .
F8_14 F 0.2207(4) 0.7222(5) 0.3142(4) 0.049(2) Uani 1 1 d D U . . .
F9_14 F 0.1350(6) 0.6543(5) 0.2813(4) 0.057(3) Uani 1 1 d D U . . .
O1_13 O -0.0248(5) 0.5369(4) 0.4139(4) 0.0251(19) Uani 1 1 d D U . . .
C1_13 C -0.0114(6) 0.4740(5) 0.4035(5) 0.028(2) Uani 1 1 d D U . . .
C2_13 C 0.0448(7) 0.4473(5) 0.4590(6) 0.034(3) Uani 1 1 d D U . . .
F1_13 F 0.0217(5) 0.4621(4) 0.5204(4) 0.044(2) Uani 1 1 d D U . . .
F2_13 F 0.0545(6) 0.3840(4) 0.4562(5) 0.056(3) Uani 1 1 d D U . . .
F3_13 F 0.1123(5) 0.4743(5) 0.4547(5) 0.056(3) Uani 1 1 d D U . . .
C3_13 C 0.0224(7) 0.4633(6) 0.3344(6) 0.038(3) Uani 1 1 d D U . . .
F4_13 F -0.0267(5) 0.4798(5) 0.2852(4) 0.050(2) Uani 1 1 d D U . . .
F5_13 F 0.0816(6) 0.5017(6) 0.3271(5) 0.082(4) Uani 1 1 d D U . . .
F6_13 F 0.0434(7) 0.4032(5) 0.3234(5) 0.074(3) Uani 1 1 d D U . . .
C4_13 C -0.0871(7) 0.4373(5) 0.4050(6) 0.036(3) Uani 1 1 d D U . . .
F7_13 F -0.1405(5) 0.4668(6) 0.3682(5) 0.068(3) Uani 1 1 d D U . . .
F8_13 F -0.0832(6) 0.3775(5) 0.3811(8) 0.099(5) Uani 1 1 d D U . . .
F9_13 F -0.1117(7) 0.4352(7) 0.4651(5) 0.086(4) Uani 1 1 d D U . . .
O1_12 O -0.0584(5) 0.6683(4) 0.4282(5) 0.032(2) Uani 1 1 d D U . . .
C1_12 C -0.1157(6) 0.6897(5) 0.3877(5) 0.030(2) Uani 1 1 d D U . . .
C2_12 C -0.1911(6) 0.6712(6) 0.4182(6) 0.039(3) Uani 1 1 d D U . . .
F1_12 F -0.2005(5) 0.7053(5) 0.4746(4) 0.054(2) Uani 1 1 d D U . . .
F2_12 F -0.2509(4) 0.6818(5) 0.3775(4) 0.048(2) Uani 1 1 d D U . . .
F3_12 F -0.1908(5) 0.6091(4) 0.4367(4) 0.050(2) Uani 1 1 d D U . . .
C3_12 C -0.1159(6) 0.6604(6) 0.3169(5) 0.031(3) Uani 1 1 d D U . . .
F4_12 F -0.0450(4) 0.6552(5) 0.2984(4) 0.046(2) Uani 1 1 d D U . . .
F5_12 F -0.1450(5) 0.6010(4) 0.3140(4) 0.043(2) Uani 1 1 d D U . . .
F6_12 F -0.1543(4) 0.6956(4) 0.2710(4) 0.0358(19) Uani 1 1 d D U . . .
C4_12 C -0.1100(6) 0.7642(5) 0.3829(6) 0.038(3) Uani 1 1 d D U . . .
F7_12 F -0.0538(5) 0.7808(4) 0.3445(5) 0.051(2) Uani 1 1 d D U . . .
F8_12 F -0.1723(5) 0.7928(4) 0.3576(5) 0.052(2) Uani 1 1 d D U . . .
F9_12 F -0.0933(6) 0.7896(4) 0.4429(5) 0.056(3) Uani 1 1 d D U . . .
O1_11 O 0.4861(5) 0.5233(4) -0.0902(5) 0.036(2) Uani 1 1 d D U . . .
C1_11 C 0.4858(6) 0.4583(5) -0.0819(5) 0.028(2) Uani 1 1 d D U . . .
C2_11 C 0.5143(7) 0.4263(6) -0.1454(6) 0.038(3) Uani 1 1 d D U . . .
F1_11 F 0.5890(5) 0.4301(6) -0.1471(5) 0.073(3) Uani 1 1 d D U . . .
F2_11 F 0.4967(7) 0.3622(5) -0.1482(5) 0.070(3) Uani 1 1 d D U . . .
F3_11 F 0.4841(5) 0.4537(4) -0.2010(4) 0.043(2) Uani 1 1 d D U . . .
C3_11 C 0.4032(7) 0.4356(6) -0.0720(6) 0.040(3) Uani 1 1 d D U . . .
F4_11 F 0.3712(5) 0.4756(5) -0.0290(4) 0.057(3) Uani 1 1 d D U . . .
F5_11 F 0.3617(5) 0.4401(5) -0.1285(4) 0.050(2) Uani 1 1 d D U . . .
F6_11 F 0.3995(6) 0.3774(5) -0.0463(6) 0.064(3) Uani 1 1 d D U . . .
C4_11 C 0.5366(6) 0.4373(5) -0.0204(6) 0.033(3) Uani 1 1 d D U . . .
F7_11 F 0.5060(5) 0.4548(4) 0.0372(4) 0.0363(18) Uani 1 1 d D U . . .
F8_11 F 0.5489(5) 0.3737(4) -0.0172(4) 0.045(2) Uani 1 1 d D U . . .
F9_11 F 0.6037(4) 0.4671(4) -0.0201(5) 0.046(2) Uani 1 1 d D U . . .
O1_10 O 0.6064(5) 0.6139(5) -0.0676(5) 0.034(2) Uani 1 1 d D U . . .
C1_10 C 0.6626(6) 0.6384(5) -0.1047(5) 0.030(2) Uani 1 1 d D U . . .
C2_10 C 0.6559(7) 0.7131(6) -0.1090(6) 0.043(3) Uani 1 1 d D U . . .
F1_10 F 0.6027(5) 0.7298(5) -0.1551(5) 0.051(2) Uani 1 1 d D U . . .
F2_10 F 0.7205(5) 0.7404(5) -0.1257(6) 0.070(3) Uani 1 1 d D U . . .
F3_10 F 0.6391(6) 0.7379(5) -0.0502(5) 0.066(3) Uani 1 1 d D U . . .
C3_10 C 0.7379(6) 0.6194(6) -0.0676(6) 0.032(3) Uani 1 1 d D U . . .
F4_10 F 0.7385(4) 0.5575(4) -0.0496(4) 0.0411(19) Uani 1 1 d D U . . .
F5_10 F 0.7506(5) 0.6535(4) -0.0120(4) 0.045(2) Uani 1 1 d D U . . .
F6_10 F 0.7968(4) 0.6285(5) -0.1056(4) 0.056(3) Uani 1 1 d D U . . .
C4_10 C 0.6580(7) 0.6091(6) -0.1755(6) 0.042(3) Uani 1 1 d D U . . .
F7_10 F 0.6842(6) 0.5483(5) -0.1747(5) 0.064(3) Uani 1 1 d D U . . .
F8_10 F 0.6982(5) 0.6444(6) -0.2177(4) 0.064(3) Uani 1 1 d D U . . .
F9_10 F 0.5870(5) 0.6074(5) -0.1999(5) 0.060(3) Uani 1 1 d D U . . .
O1_9 O 0.4571(4) 0.6592(4) -0.0900(4) 0.028(2) Uani 1 1 d D U . . .
C1_9 C 0.3935(6) 0.6790(5) -0.1231(5) 0.027(2) Uani 1 1 d D U . . .
C2_9 C 0.3973(6) 0.6639(6) -0.1988(6) 0.035(3) Uani 1 1 d D U . . .
F1_9 F 0.4467(4) 0.7033(4) -0.2264(4) 0.042(2) Uani 1 1 d D U . . .
F2_9 F 0.3316(4) 0.6704(5) -0.2330(4) 0.048(2) Uani 1 1 d D U . . .
F3_9 F 0.4218(5) 0.6033(4) -0.2079(4) 0.046(2) Uani 1 1 d D U . . .
C3_9 C 0.3228(6) 0.6463(6) -0.0958(6) 0.035(3) Uani 1 1 d D U . . .
F4_9 F 0.3302(5) 0.6405(5) -0.0298(4) 0.055(3) Uani 1 1 d D U . . .
F5_9 F 0.3147(5) 0.5860(4) -0.1195(5) 0.047(2) Uani 1 1 d D U . . .
F6_9 F 0.2591(4) 0.6778(4) -0.1112(4) 0.042(2) Uani 1 1 d D U . . .
C4_9 C 0.3870(6) 0.7531(5) -0.1135(6) 0.035(3) Uani 1 1 d D U . . .
F7_9 F 0.3669(5) 0.7668(4) -0.0520(4) 0.048(2) Uani 1 1 d D U . . .
F8_9 F 0.3355(5) 0.7803(4) -0.1564(4) 0.048(2) Uani 1 1 d D U . . .
F9_9 F 0.4519(4) 0.7828(4) -0.1227(5) 0.048(2) Uani 1 1 d D U . . .
O1_8 O 0.3877(5) 0.3209(5) 0.4377(5) 0.041(3) Uani 1 1 d D U . . .
C1_8 C 0.3329(6) 0.3651(6) 0.4387(6) 0.038(3) Uani 1 1 d D U . . .
C2_8 C 0.3659(8) 0.4306(6) 0.4140(7) 0.060(4) Uani 1 1 d D U . . .
F1_8 F 0.3663(7) 0.4273(5) 0.3460(5) 0.072(3) Uani 1 1 d D U . . .
F2_8 F 0.3249(7) 0.4805(5) 0.4305(7) 0.084(4) Uani 1 1 d D U . . .
F3_8 F 0.4348(5) 0.4416(5) 0.4435(5) 0.060(3) Uani 1 1 d D U . . .
C3_8 C 0.3005(7) 0.3742(7) 0.5093(6) 0.052(3) Uani 1 1 d D U . . .
F4_8 F 0.2956(5) 0.3160(5) 0.5384(5) 0.058(3) Uani 1 1 d D U . . .
F5_8 F 0.3517(7) 0.4101(6) 0.5479(6) 0.081(3) Uani 1 1 d D U . . .
F6_8 F 0.2355(6) 0.4041(6) 0.5080(6) 0.079(4) Uani 1 1 d D U . . .
C4_8 C 0.2662(7) 0.3445(7) 0.3906(7) 0.059(4) Uani 1 1 d D U . . .
F7_8 F 0.2226(6) 0.3021(6) 0.4224(7) 0.089(4) Uani 1 1 d D U . . .
F8_8 F 0.2242(6) 0.3971(7) 0.3718(6) 0.092(4) Uani 1 1 d D U . . .
F9_8 F 0.2916(6) 0.3184(5) 0.3354(5) 0.063(3) Uani 1 1 d D U . . .
O1_7 O 0.479(2) 0.2118(11) 0.4499(19) 0.037(2) Uani 0.576(16) 1 d D U P A 1
C1_7 C 0.4458(10) 0.1540(9) 0.4399(8) 0.032(4) Uani 0.576(16) 1 d D U P A 1
C2_7 C 0.4116(10) 0.1287(9) 0.5045(8) 0.032(4) Uani 0.576(16) 1 d D U P A 1
F1_7 F 0.4642(9) 0.1089(10) 0.5486(8) 0.046(5) Uani 0.576(16) 1 d D U P A 1
F2_7 F 0.3672(17) 0.0768(12) 0.4935(13) 0.075(10) Uani 0.576(16) 1 d D U P A 1
F3_7 F 0.3722(16) 0.1736(13) 0.5340(12) 0.054(7) Uani 0.576(16) 1 d D U P A 1
C3_7 C 0.3802(11) 0.1586(9) 0.3859(9) 0.049(5) Uani 0.576(16) 1 d D U P A 1
F4_7 F 0.4005(15) 0.1961(11) 0.3358(11) 0.054(6) Uani 0.576(16) 1 d D U P A 1
F5_7 F 0.3176(10) 0.1853(10) 0.4090(10) 0.059(5) Uani 0.576(16) 1 d D U P A 1
F6_7 F 0.3593(15) 0.1011(9) 0.3616(14) 0.073(7) Uani 0.576(16) 1 d D U P A 1
C4_7 C 0.5046(11) 0.1043(8) 0.4176(11) 0.050(5) Uani 0.576(16) 1 d D U P A 1
F7_7 F 0.5202(18) 0.1169(17) 0.3542(12) 0.093(10) Uani 0.576(16) 1 d D U P A 1
F8_7 F 0.4800(12) 0.0436(8) 0.4223(15) 0.088(10) Uani 0.576(16) 1 d D U P A 1
F9_7 F 0.5687(10) 0.1084(10) 0.4544(13) 0.053(5) Uani 0.576(16) 1 d D U P A 1
O1_6 O 0.4689(5) 0.3013(5) 0.5583(4) 0.028(2) Uani 1 1 d D U . . .
C1_6 C 0.5047(6) 0.3078(5) 0.6182(5) 0.025(2) Uani 1 1 d D U . . .
C2_6 C 0.4508(7) 0.2819(6) 0.6710(6) 0.038(3) Uani 1 1 d D U . . .
F1_6 F 0.4434(6) 0.2183(4) 0.6663(5) 0.062(3) Uani 1 1 d D U . . .
F2_6 F 0.4757(5) 0.2954(5) 0.7332(4) 0.054(2) Uani 1 1 d D U . . .
F3_6 F 0.3826(4) 0.3068(4) 0.6625(4) 0.047(2) Uani 1 1 d D U . . .
C3_6 C 0.5245(7) 0.3794(5) 0.6344(6) 0.036(3) Uani 1 1 d D U . . .
F4_6 F 0.5518(4) 0.4078(4) 0.5811(4) 0.0357(18) Uani 1 1 d D U . . .
F5_6 F 0.4663(5) 0.4122(4) 0.6542(5) 0.050(2) Uani 1 1 d D U . . .
F6_6 F 0.5781(5) 0.3859(5) 0.6853(4) 0.049(2) Uani 1 1 d D U . . .
C4_6 C 0.5782(6) 0.2683(6) 0.6228(6) 0.038(3) Uani 1 1 d D U . . .
F7_6 F 0.6323(4) 0.2968(5) 0.5903(4) 0.049(2) Uani 1 1 d D U . . .
F8_6 F 0.6060(6) 0.2570(6) 0.6836(5) 0.068(3) Uani 1 1 d D U . . .
F9_6 F 0.5679(6) 0.2109(5) 0.5923(6) 0.075(3) Uani 1 1 d D U . . .
O1_5 O 0.5492(4) 0.3292(5) 0.4463(4) 0.028(2) Uani 1 1 d D U . . .
C1_5 C 0.6001(6) 0.3363(5) 0.3984(5) 0.029(2) Uani 1 1 d D U . . .
C2_5 C 0.6494(7) 0.3957(6) 0.4168(6) 0.045(3) Uani 1 1 d D U . . .
F1_5 F 0.6986(5) 0.3823(6) 0.4685(4) 0.065(3) Uani 1 1 d D U . . .
F2_5 F 0.6894(6) 0.4163(5) 0.3653(5) 0.066(3) Uani 1 1 d D U . . .
F3_5 F 0.6086(6) 0.4448(4) 0.4369(5) 0.062(3) Uani 1 1 d D U . . .
C3_5 C 0.5590(6) 0.3479(6) 0.3289(6) 0.033(3) Uani 1 1 d D U . . .
F4_5 F 0.5019(4) 0.3077(4) 0.3187(4) 0.0376(19) Uani 1 1 d D U . . .
F5_5 F 0.5319(6) 0.4082(4) 0.3238(5) 0.055(2) Uani 1 1 d D U . . .
F6_5 F 0.6046(5) 0.3397(5) 0.2781(4) 0.048(2) Uani 1 1 d D U . . .
C4_5 C 0.6507(7) 0.2750(6) 0.3951(7) 0.048(3) Uani 1 1 d D U . . .
F7_5 F 0.6152(5) 0.2277(4) 0.3612(5) 0.053(2) Uani 1 1 d D U . . .
F8_5 F 0.7152(5) 0.2865(6) 0.3660(6) 0.072(3) Uani 1 1 d D U . . .
F9_5 F 0.6686(6) 0.2531(6) 0.4568(5) 0.071(3) Uani 1 1 d D U . . .
O1_4 O 0.0943(4) 0.8274(4) 0.0667(4) 0.0259(19) Uani 1 1 d D U . . .
C1_4 C 0.1660(5) 0.8391(5) 0.0884(5) 0.022(2) Uani 1 1 d D U . . .
C2_4 C 0.1911(6) 0.7953(5) 0.1482(6) 0.029(2) Uani 1 1 d D U . . .
F1_4 F 0.2075(4) 0.7349(3) 0.1282(4) 0.0389(19) Uani 1 1 d D U . . .
F2_4 F 0.2504(4) 0.8160(4) 0.1850(4) 0.040(2) Uani 1 1 d D U . . .
F3_4 F 0.1339(4) 0.7869(4) 0.1895(4) 0.042(2) Uani 1 1 d D U . . .
C3_4 C 0.1705(6) 0.9116(5) 0.1129(6) 0.031(3) Uani 1 1 d D U . . .
F4_4 F 0.1339(4) 0.9500(4) 0.0693(4) 0.0386(19) Uani 1 1 d D U . . .
F5_4 F 0.1397(5) 0.9170(4) 0.1715(4) 0.046(2) Uani 1 1 d D U . . .
F6_4 F 0.2422(4) 0.9312(4) 0.1207(5) 0.047(2) Uani 1 1 d D U . . .
C4_4 C 0.2222(6) 0.8290(6) 0.0323(6) 0.032(3) Uani 1 1 d D U . . .
F7_4 F 0.2165(5) 0.8775(4) -0.0124(4) 0.047(2) Uani 1 1 d D U . . .
F8_4 F 0.2932(4) 0.8243(4) 0.0563(4) 0.042(2) Uani 1 1 d D U . . .
F9_4 F 0.2041(4) 0.7747(4) -0.0013(4) 0.043(2) Uani 1 1 d D U . . .
O1_3 O 0.0518(5) 0.6970(4) 0.0599(4) 0.0234(18) Uani 1 1 d D U . . .
C1_3 C 0.0457(6) 0.6326(5) 0.0521(5) 0.027(2) Uani 1 1 d D U . . .
C2_3 C -0.0335(7) 0.6137(6) 0.0244(7) 0.048(3) Uani 1 1 d D U . . .
F1_3 F -0.0835(5) 0.6206(5) 0.0733(7) 0.082(4) Uani 1 1 d D U . . .
F2_3 F -0.0412(5) 0.5527(4) 0.0060(5) 0.060(3) Uani 1 1 d D U . . .
F3_3 F -0.0592(6) 0.6539(5) -0.0228(6) 0.081(4) Uani 1 1 d D U . . .
C3_3 C 0.1048(7) 0.6082(6) 0.0033(6) 0.038(3) Uani 1 1 d D U . . .
F4_3 F 0.1708(5) 0.6340(5) 0.0167(6) 0.065(3) Uani 1 1 d D U . . .
F5_3 F 0.0835(7) 0.6242(6) -0.0593(5) 0.080(4) Uani 1 1 d D U . . .
F6_3 F 0.1125(6) 0.5439(4) 0.0043(5) 0.057(3) Uani 1 1 d D U . . .
C4_3 C 0.0612(7) 0.5996(6) 0.1213(6) 0.040(3) Uani 1 1 d D U . . .
F7_3 F 0.1350(5) 0.6015(5) 0.1392(5) 0.057(2) Uani 1 1 d D U . . .
F8_3 F 0.0421(6) 0.5375(4) 0.1212(5) 0.058(3) Uani 1 1 d D U . . .
F9_3 F 0.0269(7) 0.6298(5) 0.1686(5) 0.069(3) Uani 1 1 d D U . . .
O1_2 O -0.0587(4) 0.7980(4) 0.0499(4) 0.0236(18) Uani 1 1 d D U . . .
C1_2 C -0.1049(5) 0.8249(5) 0.0940(5) 0.027(2) Uani 1 1 d D U . . .
C2_2 C -0.1166(6) 0.8976(5) 0.0775(5) 0.029(2) Uani 1 1 d D U . . .
F1_2 F -0.1619(4) 0.9056(4) 0.0223(4) 0.0394(19) Uani 1 1 d D U . . .
F2_2 F -0.1494(5) 0.9294(4) 0.1268(4) 0.041(2) Uani 1 1 d D U . . .
F3_2 F -0.0514(4) 0.9266(4) 0.0673(4) 0.0352(18) Uani 1 1 d D U . . .
C3_2 C -0.0715(6) 0.8189(6) 0.1674(5) 0.032(3) Uani 1 1 d D U . . .
F4_2 F -0.0417(5) 0.7608(4) 0.1768(4) 0.043(2) Uani 1 1 d D U . . .
F5_2 F -0.0184(4) 0.8623(4) 0.1805(4) 0.0389(19) Uani 1 1 d D U . . .
F6_2 F -0.1250(5) 0.8260(4) 0.2128(4) 0.047(2) Uani 1 1 d D U . . .
C4_2 C -0.1826(6) 0.7896(6) 0.0871(6) 0.038(3) Uani 1 1 d D U . . .
F7_2 F -0.1779(5) 0.7311(4) 0.1149(5) 0.053(2) Uani 1 1 d D U . . .
F8_2 F -0.2373(4) 0.8228(5) 0.1157(5) 0.056(3) Uani 1 1 d D U . . .
F9_2 F -0.2049(4) 0.7814(4) 0.0233(5) 0.046(2) Uani 1 1 d D U . . .
O1_1 O 0.0331(4) 0.7719(4) -0.0559(4) 0.0213(17) Uani 1 1 d D U . . .
C1_1 C 0.0154(5) 0.8004(5) -0.1144(5) 0.023(2) Uani 1 1 d D U . . .
C2_1 C -0.0596(6) 0.7728(5) -0.1459(5) 0.031(3) Uani 1 1 d D U . . .
F1_1 F -0.0515(5) 0.7121(4) -0.1668(5) 0.051(2) Uani 1 1 d D U . . .
F2_1 F -0.0885(5) 0.8072(5) -0.1970(4) 0.052(2) Uani 1 1 d D U . . .
F3_1 F -0.1118(4) 0.7710(4) -0.1000(4) 0.044(2) Uani 1 1 d D U . . .
C3_1 C 0.0081(6) 0.8754(5) -0.1075(5) 0.027(2) Uani 1 1 d D U . . .
F4_1 F 0.0630(4) 0.8985(4) -0.0675(4) 0.0328(17) Uani 1 1 d D U . . .
F5_1 F -0.0567(4) 0.8913(4) -0.0803(4) 0.0343(18) Uani 1 1 d D U . . .
F6_1 F 0.0088(5) 0.9062(4) -0.1663(4) 0.0372(19) Uani 1 1 d D U . . .
C4_1 C 0.0802(6) 0.7856(5) -0.1624(5) 0.031(3) Uani 1 1 d D U . . .
F7_1 F 0.1416(4) 0.8194(4) -0.1447(4) 0.042(2) Uani 1 1 d D U . . .
F8_1 F 0.0606(5) 0.7989(4) -0.2258(4) 0.044(2) Uani 1 1 d D U . . .
F9_1 F 0.0984(5) 0.7230(4) -0.1604(4) 0.043(2) Uani 1 1 d D U . . .
Ca1 Ca 0.51794(13) 0.55035(12) 0.12317(12) 0.0207(5) Uani 1 1 d . . . . .
F1 F 0.5079(4) 0.5939(4) 0.0240(3) 0.0280(16) Uani 1 1 d . . . . .
Ca2 Ca 0.02650(13) 0.55145(12) 0.61621(12) 0.0203(5) Uani 1 1 d . . . . .
Al4 Al 0.02991(19) 0.77371(16) 0.03038(17) 0.0176(7) Uani 1 1 d . . . . .
Al1 Al 0.51407(19) 0.59805(17) -0.06099(18) 0.0193(7) Uani 1 1 d . . . . .
Al2 Al 0.01141(19) 0.61117(18) 0.43743(18) 0.0197(8) Uani 1 1 d . . . . .
Al3 Al 0.47093(19) 0.29039(18) 0.47271(19) 0.0210(8) Uani 1 1 d . . . . .
F2 F 0.0269(4) 0.6061(4) 0.5225(3) 0.0265(16) Uani 1 1 d . . . . .


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
O1_21 C1_21 1.351(18) . ?
O1_21 Al3 1.74(3) . ?
C1_21 C2_21 1.548(17) . ?
C1_21 C3_21 1.558(17) . ?
C1_21 C4_21 1.559(17) . ?
C2_21 F2_21 1.314(18) . ?
C2_21 F3_21 1.336(18) . ?
C2_21 F1_21 1.337(19) . ?
C3_21 F6_21 1.326(18) . ?
C3_21 F5_21 1.329(18) . ?
C3_21 F4_21 1.335(18) . ?
C4_21 F9_21 1.325(19) . ?
C4_21 F8_21 1.325(18) . ?
C4_21 F7_21 1.343(18) . ?
C1 C6 1.401(18) . ?
C1 C2 1.433(19) . ?
C1 C7 1.518(18) . ?
C1 Ca1 2.815(12) . ?
C2 C3 1.398(19) . ?
C2 C8 1.50(2) . ?
C2 Ca1 2.823(13) . ?
C3 C4 1.385(19) . ?
C3 C9 1.530(19) . ?
C3 Ca1 2.851(13) . ?
C4 C5 1.435(18) . ?
C4 C10 1.494(19) . ?
C4 Ca1 2.855(13) . ?
C5 C6 1.400(18) . ?
C5 C11 1.510(19) . ?
C5 Ca1 2.821(12) . ?
C6 C12 1.524(17) . ?
C6 Ca1 2.832(13) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C1_19 C6_19 1.40(2) . ?
C1_19 C2_19 1.40(2) . ?
C1_19 C7_19 1.505(19) . ?
C1_19 Ca2 2.820(13) . ?
C2_19 C3_19 1.41(2) . ?
C2_19 C8_19 1.49(2) . ?
C2_19 Ca2 2.839(13) . ?
C3_19 C4_19 1.37(2) . ?
C3_19 C9_19 1.53(2) . ?
C3_19 Ca2 2.870(13) . ?
C4_19 C5_19 1.394(19) . ?
C4_19 C10_19 1.51(2) . ?
C4_19 Ca2 2.875(12) . ?
C5_19 C6_19 1.419(18) . ?
C5_19 C11_19 1.522(18) . ?
C5_19 Ca2 2.839(12) . ?
C6_19 C12_19 1.516(19) . ?
C6_19 Ca2 2.815(13) . ?
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 . ?
C11_19 H11A_19 0.9800 . ?
C11_19 H11B_19 0.9800 . ?
C11_19 H11C_19 0.9800 . ?
C12_19 H12A_19 0.9800 . ?
C12_19 H12B_19 0.9800 . ?
C12_19 H12C_19 0.9800 . ?
C1_18 F1_18 1.367(12) . ?
C1_18 C6_18 1.369(13) . ?
C1_18 C2_18 1.378(13) . ?
C2_18 C3_18 1.362(13) . ?
C2_18 F2_18 1.385(11) . ?
C3_18 C4_18 1.388(13) . ?
C3_18 H3_18 0.9500 . ?
C4_18 C5_18 1.376(14) . ?
C4_18 H4_18 0.9500 . ?
C5_18 C6_18 1.384(13) . ?
C5_18 H5_18 0.9500 . ?
C6_18 H6_18 0.9500 . ?
F1_18 Ca1 2.461(7) . ?
F2_18 Ca1 2.463(7) . ?
C1_17 C2_17 1.363(13) . ?
C1_17 F1_17 1.378(12) . ?
C1_17 C6_17 1.382(13) . ?
C2_17 C3_17 1.373(14) . ?
C2_17 F2_17 1.378(12) . ?
C3_17 C4_17 1.394(15) . ?
C3_17 H3_17 0.9500 . ?
C4_17 C5_17 1.385(15) . ?
C4_17 H4_17 0.9500 . ?
C5_17 C6_17 1.376(15) . ?
C5_17 H5_17 0.9500 . ?
C6_17 H6_17 0.9500 . ?
F1_17 Ca2 2.447(7) . ?
F2_17 Ca2 2.413(7) . ?
C1_16 C2_16 1.356(14) . ?
C1_16 F1_16 1.377(11) . ?
C1_16 C6_16 1.383(14) . ?
C2_16 C3_16 1.380(13) . ?
C2_16 F2_16 1.383(12) . ?
C3_16 C4_16 1.383(15) . ?
C3_16 H3_16 0.9500 . ?
C4_16 C5_16 1.384(16) . ?
C4_16 H4_16 0.9500 . ?
C5_16 C6_16 1.382(15) . ?
C5_16 H5_16 0.9500 . ?
C6_16 H6_16 0.9500 . ?
F1_16 Ca1 2.464(7) . ?
F2_16 Ca1 2.426(7) . ?
C1_15 C6_15 1.365(13) . ?
C1_15 F1_15 1.373(11) . ?
C1_15 C2_15 1.380(13) . ?
C2_15 C3_15 1.371(13) . ?
C2_15 F2_15 1.376(11) . ?
C3_15 C4_15 1.381(13) . ?
C3_15 H3_15 0.9500 . ?
C4_15 C5_15 1.391(14) . ?
C4_15 H4_15 0.9500 . ?
C5_15 C6_15 1.374(14) . ?
C5_15 H5_15 0.9500 . ?
C6_15 H6_15 0.9500 . ?
F1_15 Ca2 2.439(7) . ?
F2_15 Ca2 2.484(7) . ?
O1_14 C1_14 1.369(12) . ?
O1_14 Al2 1.685(9) . ?
C1_14 C4_14 1.542(13) . ?
C1_14 C3_14 1.552(13) . ?
C1_14 C2_14 1.555(13) . ?
C2_14 F2_14 1.325(13) . ?
C2_14 F1_14 1.347(14) . ?
C2_14 F3_14 1.351(13) . ?
C3_14 F6_14 1.333(13) . ?
C3_14 F4_14 1.335(13) . ?
C3_14 F5_14 1.352(13) . ?
C4_14 F9_14 1.315(13) . ?
C4_14 F8_14 1.326(12) . ?
C4_14 F7_14 1.351(13) . ?
O1_13 C1_13 1.340(12) . ?
O1_13 Al2 1.720(8) . ?
C1_13 C4_13 1.546(13) . ?
C1_13 C3_13 1.553(13) . ?
C1_13 C2_13 1.555(13) . ?
C2_13 F2_13 1.320(12) . ?
C2_13 F3_13 1.330(13) . ?
C2_13 F1_13 1.351(12) . ?
F1_13 Ca2 2.661(8) . ?
C3_13 F6_13 1.317(13) . ?
C3_13 F4_13 1.326(13) . ?
C3_13 F5_13 1.332(13) . ?
C4_13 F9_13 1.303(13) . ?
C4_13 F7_13 1.320(13) . ?
C4_13 F8_13 1.327(13) . ?
O1_12 C1_12 1.343(12) . ?
O1_12 Al2 1.715(9) . ?
C1_12 C3_12 1.543(13) . ?
C1_12 C4_12 1.545(13) . ?
C1_12 C2_12 1.550(13) . ?
C2_12 F2_12 1.324(12) . ?
C2_12 F3_12 1.336(13) . ?
C2_12 F1_12 1.348(13) . ?
C3_12 F5_12 1.331(12) . ?
C3_12 F6_12 1.333(12) . ?
C3_12 F4_12 1.334(12) . ?
C4_12 F9_12 1.330(13) . ?
C4_12 F8_12 1.332(12) . ?
C4_12 F7_12 1.337(13) . ?
O1_11 C1_11 1.353(12) . ?
O1_11 Al1 1.715(9) . ?
C1_11 C2_11 1.544(13) . ?
C1_11 C4_11 1.551(13) . ?
C1_11 C3_11 1.562(13) . ?
C2_11 F1_11 1.333(13) . ?
C2_11 F3_11 1.335(12) . ?
C2_11 F2_11 1.359(13) . ?
C3_11 F6_11 1.311(13) . ?
C3_11 F5_11 1.320(13) . ?
C3_11 F4_11 1.343(13) . ?
C4_11 F8_11 1.332(12) . ?
C4_11 F9_11 1.341(12) . ?
C4_11 F7_11 1.352(12) . ?
F7_11 Ca1 2.620(8) . ?
O1_10 C1_10 1.373(12) . ?
O1_10 Al1 1.684(9) . ?
C1_10 C4_10 1.540(13) . ?
C1_10 C3_10 1.546(13) . ?
C1_10 C2_10 1.551(14) . ?
C2_10 F1_10 1.332(13) . ?
C2_10 F3_10 1.333(13) . ?
C2_10 F2_10 1.337(13) . ?
C3_10 F5_10 1.327(12) . ?
C3_10 F4_10 1.329(12) . ?
C3_10 F6_10 1.339(12) . ?
C4_10 F9_10 1.329(12) . ?
C4_10 F7_10 1.338(13) . ?
C4_10 F8_10 1.349(13) . ?
O1_9 C1_9 1.344(12) . ?
O1_9 Al1 1.702(9) . ?
C1_9 C4_9 1.548(13) . ?
C1_9 C3_9 1.551(13) . ?
C1_9 C2_9 1.552(13) . ?
C2_9 F2_9 1.330(12) . ?
C2_9 F1_9 1.338(13) . ?
C2_9 F3_9 1.341(13) . ?
C3_9 F6_9 1.327(12) . ?
C3_9 F4_9 1.328(12) . ?
C3_9 F5_9 1.338(13) . ?
C4_9 F9_9 1.328(12) . ?
C4_9 F7_9 1.330(12) . ?
C4_9 F8_9 1.345(12) . ?
O1_8 C1_8 1.336(13) . ?
O1_8 Al3 1.722(9) . ?
C1_8 C4_8 1.547(14) . ?
C1_8 C2_8 1.565(14) . ?
C1_8 C3_8 1.566(14) . ?
C2_8 F2_8 1.314(14) . ?
C2_8 F3_8 1.351(14) . ?
C2_8 F1_8 1.364(14) . ?
C3_8 F6_8 1.308(13) . ?
C3_8 F4_8 1.340(14) . ?
C3_8 F5_8 1.378(14) . ?
C4_8 F9_8 1.329(14) . ?
C4_8 F7_8 1.351(14) . ?
C4_8 F8_8 1.361(14) . ?
O1_7 C1_7 1.342(16) . ?
O1_7 Al3 1.69(3) . ?
C1_7 C4_7 1.549(16) . ?
C1_7 C2_7 1.549(16) . ?
C1_7 C3_7 1.550(16) . ?
C2_7 F1_7 1.317(16) . ?
C2_7 F3_7 1.320(17) . ?
C2_7 F2_7 1.341(17) . ?
C3_7 F6_7 1.329(17) . ?
C3_7 F4_7 1.333(17) . ?
C3_7 F5_7 1.344(17) . ?
C4_7 F9_7 1.326(17) . ?
C4_7 F8_7 1.332(16) . ?
C4_7 F7_7 1.338(18) . ?
O1_6 C1_6 1.335(12) . ?
O1_6 Al3 1.731(9) . ?
C1_6 C4_6 1.537(13) . ?
C1_6 C3_6 1.550(13) . ?
C1_6 C2_6 1.559(13) . ?
C2_6 F3_6 1.320(13) . ?
C2_6 F1_6 1.322(13) . ?
C2_6 F2_6 1.329(13) . ?
C3_6 F5_6 1.314(12) . ?
C3_6 F4_6 1.333(12) . ?
C3_6 F6_6 1.366(13) . ?
C4_6 F8_6 1.311(13) . ?
C4_6 F7_6 1.327(13) . ?
C4_6 F9_6 1.341(13) . ?
O1_5 C1_5 1.361(12) . ?
O1_5 Al3 1.713(8) . ?
C1_5 C2_5 1.542(13) . ?
C1_5 C3_5 1.556(13) . ?
C1_5 C4_5 1.557(13) . ?
C2_5 F3_5 1.322(13) . ?
C2_5 F1_5 1.348(14) . ?
C2_5 F2_5 1.352(12) . ?
C3_5 F4_5 1.318(12) . ?
C3_5 F5_5 1.338(12) . ?
C3_5 F6_5 1.345(12) . ?
C4_5 F7_5 1.329(13) . ?
C4_5 F8_5 1.333(13) . ?
C4_5 F9_5 1.339(14) . ?
O1_4 C1_4 1.347(11) . ?
O1_4 Al4 1.727(8) . ?
C1_4 C2_4 1.547(12) . ?
C1_4 C4_4 1.556(12) . ?
C1_4 C3_4 1.577(12) . ?
C2_4 F2_4 1.324(12) . ?
C2_4 F1_4 1.348(12) . ?
C2_4 F3_4 1.354(12) . ?
C3_4 F4_4 1.324(12) . ?
C3_4 F5_4 1.327(13) . ?
C3_4 F6_4 1.337(12) . ?
C4_4 F8_4 1.330(12) . ?
C4_4 F9_4 1.339(12) . ?
C4_4 F7_4 1.343(12) . ?
O1_3 C1_3 1.343(12) . ?
O1_3 Al4 1.728(8) . ?
C1_3 C2_3 1.535(13) . ?
C1_3 C3_3 1.556(13) . ?
C1_3 C4_3 1.557(13) . ?
C2_3 F2_3 1.320(13) . ?
C2_3 F3_3 1.321(13) . ?
C2_3 F1_3 1.364(14) . ?
C3_3 F4_3 1.303(13) . ?
C3_3 F5_3 1.332(13) . ?
C3_3 F6_3 1.335(13) . ?
C4_3 F9_3 1.310(13) . ?
C4_3 F8_3 1.328(13) . ?
C4_3 F7_3 1.342(13) . ?
O1_2 C1_2 1.357(12) . ?
O1_2 Al4 1.717(8) . ?
C1_2 C2_2 1.549(13) . ?
C1_2 C4_2 1.560(12) . ?
C1_2 C3_2 1.560(13) . ?
C2_2 F3_2 1.331(12) . ?
C2_2 F1_2 1.343(12) . ?
C2_2 F2_2 1.346(12) . ?
C3_2 F5_2 1.319(12) . ?
C3_2 F4_2 1.321(12) . ?
C3_2 F6_2 1.357(12) . ?
C4_2 F9_2 1.330(13) . ?
C4_2 F7_2 1.331(13) . ?
C4_2 F8_2 1.340(12) . ?
O1_1 C1_1 1.334(12) . ?
O1_1 Al4 1.733(8) . ?
C1_1 C2_1 1.552(12) . ?
C1_1 C3_1 1.561(12) . ?
C1_1 C4_1 1.568(12) . ?
C2_1 F2_1 1.327(12) . ?
C2_1 F1_1 1.332(12) . ?
C2_1 F3_1 1.340(12) . ?
C3_1 F4_1 1.319(12) . ?
C3_1 F6_1 1.338(12) . ?
C3_1 F5_1 1.339(12) . ?
C4_1 F7_1 1.327(12) . ?
C4_1 F8_1 1.328(12) . ?
C4_1 F9_1 1.332(12) . ?
Ca1 F1 2.180(7) . ?
F1 Al1 1.714(8) . ?
Ca2 F2 2.191(7) . ?
Al2 F2 1.714(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1_21 O1_21 Al3 153(4) . . ?
O1_21 C1_21 C2_21 109(2) . . ?
O1_21 C1_21 C3_21 110(2) . . ?
C2_21 C1_21 C3_21 111.4(16) . . ?
O1_21 C1_21 C4_21 109(2) . . ?
C2_21 C1_21 C4_21 108.6(16) . . ?
C3_21 C1_21 C4_21 109.3(16) . . ?
F2_21 C2_21 F3_21 108(2) . . ?
F2_21 C2_21 F1_21 111(2) . . ?
F3_21 C2_21 F1_21 102(2) . . ?
F2_21 C2_21 C1_21 111.8(19) . . ?
F3_21 C2_21 C1_21 113(2) . . ?
F1_21 C2_21 C1_21 110.6(19) . . ?
F6_21 C3_21 F5_21 108(2) . . ?
F6_21 C3_21 F4_21 108(2) . . ?
F5_21 C3_21 F4_21 109(2) . . ?
F6_21 C3_21 C1_21 114(2) . . ?
F5_21 C3_21 C1_21 111.1(19) . . ?
F4_21 C3_21 C1_21 107(2) . . ?
F9_21 C4_21 F8_21 108(3) . . ?
F9_21 C4_21 F7_21 109(2) . . ?
F8_21 C4_21 F7_21 109(2) . . ?
F9_21 C4_21 C1_21 108(2) . . ?
F8_21 C4_21 C1_21 112(2) . . ?
F7_21 C4_21 C1_21 110.6(19) . . ?
C6 C1 C2 120.0(12) . . ?
C6 C1 C7 119.4(13) . . ?
C2 C1 C7 120.6(13) . . ?
C6 C1 Ca1 76.3(7) . . ?
C2 C1 Ca1 75.6(7) . . ?
C7 C1 Ca1 119.4(9) . . ?
C3 C2 C1 118.3(12) . . ?
C3 C2 C8 122.2(13) . . ?
C1 C2 C8 119.4(13) . . ?
C3 C2 Ca1 76.8(7) . . ?
C1 C2 Ca1 75.0(7) . . ?
C8 C2 Ca1 120.6(9) . . ?
C4 C3 C2 122.3(12) . . ?
C4 C3 C9 120.8(14) . . ?
C2 C3 C9 116.7(13) . . ?
C4 C3 Ca1 76.1(7) . . ?
C2 C3 Ca1 74.7(7) . . ?
C9 C3 Ca1 126.0(10) . . ?
C3 C4 C5 119.2(12) . . ?
C3 C4 C10 120.5(13) . . ?
C5 C4 C10 120.3(13) . . ?
C3 C4 Ca1 75.8(8) . . ?
C5 C4 Ca1 74.0(7) . . ?
C10 C4 Ca1 122.1(9) . . ?
C6 C5 C4 119.3(12) . . ?
C6 C5 C11 119.1(12) . . ?
C4 C5 C11 121.2(13) . . ?
C6 C5 Ca1 76.1(7) . . ?
C4 C5 Ca1 76.7(7) . . ?
C11 C5 Ca1 124.0(9) . . ?
C5 C6 C1 120.8(11) . . ?
C5 C6 C12 121.1(13) . . ?
C1 C6 C12 117.9(13) . . ?
C5 C6 Ca1 75.2(7) . . ?
C1 C6 Ca1 75.0(7) . . ?
C12 C6 Ca1 125.6(9) . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C9 H9A 109.5 . . ?
C3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C5 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C6 C12 H12A 109.5 . . ?
C6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C6_19 C1_19 C2_19 120.1(12) . . ?
C6_19 C1_19 C7_19 122.5(14) . . ?
C2_19 C1_19 C7_19 117.3(14) . . ?
C6_19 C1_19 Ca2 75.4(7) . . ?
C2_19 C1_19 Ca2 76.4(7) . . ?
C7_19 C1_19 Ca2 121.2(9) . . ?
C1_19 C2_19 C3_19 118.4(12) . . ?
C1_19 C2_19 C8_19 119.2(14) . . ?
C3_19 C2_19 C8_19 122.0(14) . . ?
C1_19 C2_19 Ca2 74.9(7) . . ?
C3_19 C2_19 Ca2 76.9(8) . . ?
C8_19 C2_19 Ca2 124.4(10) . . ?
C4_19 C3_19 C2_19 122.1(13) . . ?
C4_19 C3_19 C9_19 118.5(14) . . ?
C2_19 C3_19 C9_19 119.3(13) . . ?
C4_19 C3_19 Ca2 76.4(8) . . ?
C2_19 C3_19 Ca2 74.5(8) . . ?
C9_19 C3_19 Ca2 125.8(9) . . ?
C3_19 C4_19 C5_19 119.8(13) . . ?
C3_19 C4_19 C10_19 121.2(14) . . ?
C5_19 C4_19 C10_19 118.9(14) . . ?
C3_19 C4_19 Ca2 76.0(8) . . ?
C5_19 C4_19 Ca2 74.5(7) . . ?
C10_19 C4_19 Ca2 122.4(10) . . ?
C4_19 C5_19 C6_19 119.7(12) . . ?
C4_19 C5_19 C11_19 118.9(13) . . ?
C6_19 C5_19 C11_19 121.3(12) . . ?
C4_19 C5_19 Ca2 77.3(7) . . ?
C6_19 C5_19 Ca2 74.5(7) . . ?
C11_19 C5_19 Ca2 122.0(9) . . ?
C1_19 C6_19 C5_19 119.9(12) . . ?
C1_19 C6_19 C12_19 120.5(13) . . ?
C5_19 C6_19 C12_19 119.4(13) . . ?
C1_19 C6_19 Ca2 75.8(7) . . ?
C5_19 C6_19 Ca2 76.4(7) . . ?
C12_19 C6_19 Ca2 123.6(9) . . ?
C1_19 C7_19 H7A_19 109.5 . . ?
C1_19 C7_19 H7B_19 109.5 . . ?
H7A_19 C7_19 H7B_19 109.5 . . ?
C1_19 C7_19 H7C_19 109.5 . . ?
H7A_19 C7_19 H7C_19 109.5 . . ?
H7B_19 C7_19 H7C_19 109.5 . . ?
C2_19 C8_19 H8A_19 109.5 . . ?
C2_19 C8_19 H8B_19 109.5 . . ?
H8A_19 C8_19 H8B_19 109.5 . . ?
C2_19 C8_19 H8C_19 109.5 . . ?
H8A_19 C8_19 H8C_19 109.5 . . ?
H8B_19 C8_19 H8C_19 109.5 . . ?
C3_19 C9_19 H9A_19 109.5 . . ?
C3_19 C9_19 H9B_19 109.5 . . ?
H9A_19 C9_19 H9B_19 109.5 . . ?
C3_19 C9_19 H9C_19 109.5 . . ?
H9A_19 C9_19 H9C_19 109.5 . . ?
H9B_19 C9_19 H9C_19 109.5 . . ?
C4_19 C10_19 H10A_19 109.5 . . ?
C4_19 C10_19 H10B_19 109.5 . . ?
H10A_19 C10_19 H10B_19 109.5 . . ?
C4_19 C10_19 H10C_19 109.5 . . ?
H10A_19 C10_19 H10C_19 109.5 . . ?
H10B_19 C10_19 H10C_19 109.5 . . ?
C5_19 C11_19 H11A_19 109.5 . . ?
C5_19 C11_19 H11B_19 109.5 . . ?
H11A_19 C11_19 H11B_19 109.5 . . ?
C5_19 C11_19 H11C_19 109.5 . . ?
H11A_19 C11_19 H11C_19 109.5 . . ?
H11B_19 C11_19 H11C_19 109.5 . . ?
C6_19 C12_19 H12A_19 109.5 . . ?
C6_19 C12_19 H12B_19 109.5 . . ?
H12A_19 C12_19 H12B_19 109.5 . . ?
C6_19 C12_19 H12C_19 109.5 . . ?
H12A_19 C12_19 H12C_19 109.5 . . ?
H12B_19 C12_19 H12C_19 109.5 . . ?
F1_18 C1_18 C6_18 122.3(10) . . ?
F1_18 C1_18 C2_18 116.4(9) . . ?
C6_18 C1_18 C2_18 121.2(10) . . ?
C3_18 C2_18 C1_18 121.4(9) . . ?
C3_18 C2_18 F2_18 122.4(9) . . ?
C1_18 C2_18 F2_18 116.2(9) . . ?
C2_18 C3_18 C4_18 118.4(10) . . ?
C2_18 C3_18 H3_18 120.8 . . ?
C4_18 C3_18 H3_18 120.8 . . ?
C5_18 C4_18 C3_18 119.9(11) . . ?
C5_18 C4_18 H4_18 120.0 . . ?
C3_18 C4_18 H4_18 120.0 . . ?
C4_18 C5_18 C6_18 121.6(11) . . ?
C4_18 C5_18 H5_18 119.2 . . ?
C6_18 C5_18 H5_18 119.2 . . ?
C1_18 C6_18 C5_18 117.5(10) . . ?
C1_18 C6_18 H6_18 121.3 . . ?
C5_18 C6_18 H6_18 121.3 . . ?
C1_18 F1_18 Ca1 120.1(6) . . ?
C2_18 F2_18 Ca1 119.2(6) . . ?
C2_17 C1_17 F1_17 116.6(9) . . ?
C2_17 C1_17 C6_17 122.1(10) . . ?
F1_17 C1_17 C6_17 121.3(10) . . ?
C1_17 C2_17 C3_17 122.3(11) . . ?
C1_17 C2_17 F2_17 117.8(9) . . ?
C3_17 C2_17 F2_17 119.8(10) . . ?
C2_17 C3_17 C4_17 116.3(12) . . ?
C2_17 C3_17 H3_17 121.8 . . ?
C4_17 C3_17 H3_17 121.8 . . ?
C5_17 C4_17 C3_17 121.1(12) . . ?
C5_17 C4_17 H4_17 119.4 . . ?
C3_17 C4_17 H4_17 119.4 . . ?
C6_17 C5_17 C4_17 121.8(13) . . ?
C6_17 C5_17 H5_17 119.1 . . ?
C4_17 C5_17 H5_17 119.1 . . ?
C5_17 C6_17 C1_17 116.4(12) . . ?
C5_17 C6_17 H6_17 121.8 . . ?
C1_17 C6_17 H6_17 121.8 . . ?
C1_17 F1_17 Ca2 118.5(6) . . ?
C2_17 F2_17 Ca2 119.2(6) . . ?
C2_16 C1_16 F1_16 117.4(9) . . ?
C2_16 C1_16 C6_16 121.7(10) . . ?
F1_16 C1_16 C6_16 120.9(10) . . ?
C1_16 C2_16 C3_16 122.0(11) . . ?
C1_16 C2_16 F2_16 116.1(9) . . ?
C3_16 C2_16 F2_16 121.9(11) . . ?
C2_16 C3_16 C4_16 117.2(12) . . ?
C2_16 C3_16 H3_16 121.4 . . ?
C4_16 C3_16 H3_16 121.4 . . ?
C3_16 C4_16 C5_16 120.6(12) . . ?
C3_16 C4_16 H4_16 119.7 . . ?
C5_16 C4_16 H4_16 119.7 . . ?
C6_16 C5_16 C4_16 121.6(13) . . ?
C6_16 C5_16 H5_16 119.2 . . ?
C4_16 C5_16 H5_16 119.2 . . ?
C5_16 C6_16 C1_16 116.8(13) . . ?
C5_16 C6_16 H6_16 121.6 . . ?
C1_16 C6_16 H6_16 121.6 . . ?
C1_16 F1_16 Ca1 120.1(6) . . ?
C2_16 F2_16 Ca1 122.0(6) . . ?
C6_15 C1_15 F1_15 122.6(10) . . ?
C6_15 C1_15 C2_15 121.2(10) . . ?
F1_15 C1_15 C2_15 116.2(9) . . ?
C3_15 C2_15 F2_15 121.9(10) . . ?
C3_15 C2_15 C1_15 121.2(10) . . ?
F2_15 C2_15 C1_15 116.7(9) . . ?
C2_15 C3_15 C4_15 117.8(11) . . ?
C2_15 C3_15 H3_15 121.1 . . ?
C4_15 C3_15 H3_15 121.1 . . ?
C3_15 C4_15 C5_15 120.7(11) . . ?
C3_15 C4_15 H4_15 119.6 . . ?
C5_15 C4_15 H4_15 119.6 . . ?
C6_15 C5_15 C4_15 120.7(11) . . ?
C6_15 C5_15 H5_15 119.6 . . ?
C4_15 C5_15 H5_15 119.6 . . ?
C1_15 C6_15 C5_15 118.3(12) . . ?
C1_15 C6_15 H6_15 120.9 . . ?
C5_15 C6_15 H6_15 120.9 . . ?
C1_15 F1_15 Ca2 119.3(6) . . ?
C2_15 F2_15 Ca2 117.7(6) . . ?
C1_14 O1_14 Al2 151.3(8) . . ?
O1_14 C1_14 C4_14 110.3(9) . . ?
O1_14 C1_14 C3_14 109.8(9) . . ?
C4_14 C1_14 C3_14 109.9(9) . . ?
O1_14 C1_14 C2_14 108.1(9) . . ?
C4_14 C1_14 C2_14 108.9(9) . . ?
C3_14 C1_14 C2_14 109.9(9) . . ?
F2_14 C2_14 F1_14 109.6(11) . . ?
F2_14 C2_14 F3_14 107.4(10) . . ?
F1_14 C2_14 F3_14 106.9(11) . . ?
F2_14 C2_14 C1_14 112.4(10) . . ?
F1_14 C2_14 C1_14 109.9(10) . . ?
F3_14 C2_14 C1_14 110.4(10) . . ?
F6_14 C3_14 F4_14 108.3(11) . . ?
F6_14 C3_14 F5_14 108.5(10) . . ?
F4_14 C3_14 F5_14 107.0(11) . . ?
F6_14 C3_14 C1_14 112.6(10) . . ?
F4_14 C3_14 C1_14 110.7(10) . . ?
F5_14 C3_14 C1_14 109.6(10) . . ?
F9_14 C4_14 F8_14 108.8(10) . . ?
F9_14 C4_14 F7_14 105.9(10) . . ?
F8_14 C4_14 F7_14 108.7(10) . . ?
F9_14 C4_14 C1_14 111.8(10) . . ?
F8_14 C4_14 C1_14 112.5(9) . . ?
F7_14 C4_14 C1_14 108.9(10) . . ?
C1_13 O1_13 Al2 147.2(7) . . ?
O1_13 C1_13 C4_13 108.1(9) . . ?
O1_13 C1_13 C3_13 110.9(9) . . ?
C4_13 C1_13 C3_13 109.0(9) . . ?
O1_13 C1_13 C2_13 110.2(9) . . ?
C4_13 C1_13 C2_13 109.8(9) . . ?
C3_13 C1_13 C2_13 108.9(9) . . ?
F2_13 C2_13 F3_13 107.0(10) . . ?
F2_13 C2_13 F1_13 108.0(10) . . ?
F3_13 C2_13 F1_13 106.5(10) . . ?
F2_13 C2_13 C1_13 113.6(9) . . ?
F3_13 C2_13 C1_13 110.5(9) . . ?
F1_13 C2_13 C1_13 110.9(9) . . ?
C2_13 F1_13 Ca2 144.4(8) . . ?
F6_13 C3_13 F4_13 107.4(10) . . ?
F6_13 C3_13 F5_13 108.1(12) . . ?
F4_13 C3_13 F5_13 104.9(11) . . ?
F6_13 C3_13 C1_13 114.2(10) . . ?
F4_13 C3_13 C1_13 110.9(9) . . ?
F5_13 C3_13 C1_13 110.9(9) . . ?
F9_13 C4_13 F7_13 105.4(12) . . ?
F9_13 C4_13 F8_13 109.3(12) . . ?
F7_13 C4_13 F8_13 106.1(11) . . ?
F9_13 C4_13 C1_13 111.7(9) . . ?
F7_13 C4_13 C1_13 111.3(10) . . ?
F8_13 C4_13 C1_13 112.7(10) . . ?
C1_12 O1_12 Al2 144.4(8) . . ?
O1_12 C1_12 C3_12 113.0(9) . . ?
O1_12 C1_12 C4_12 108.4(9) . . ?
C3_12 C1_12 C4_12 109.4(9) . . ?
O1_12 C1_12 C2_12 108.8(9) . . ?
C3_12 C1_12 C2_12 107.8(9) . . ?
C4_12 C1_12 C2_12 109.3(9) . . ?
F2_12 C2_12 F3_12 108.7(10) . . ?
F2_12 C2_12 F1_12 107.5(10) . . ?
F3_12 C2_12 F1_12 105.6(10) . . ?
F2_12 C2_12 C1_12 113.5(10) . . ?
F3_12 C2_12 C1_12 110.8(9) . . ?
F1_12 C2_12 C1_12 110.4(10) . . ?
F5_12 C3_12 F6_12 106.8(9) . . ?
F5_12 C3_12 F4_12 106.5(10) . . ?
F6_12 C3_12 F4_12 108.0(9) . . ?
F5_12 C3_12 C1_12 112.6(9) . . ?
F6_12 C3_12 C1_12 113.3(9) . . ?
F4_12 C3_12 C1_12 109.2(9) . . ?
F9_12 C4_12 F8_12 108.1(10) . . ?
F9_12 C4_12 F7_12 106.3(10) . . ?
F8_12 C4_12 F7_12 107.4(10) . . ?
F9_12 C4_12 C1_12 110.4(10) . . ?
F8_12 C4_12 C1_12 114.2(10) . . ?
F7_12 C4_12 C1_12 110.1(9) . . ?
C1_11 O1_11 Al1 148.7(8) . . ?
O1_11 C1_11 C2_11 108.7(9) . . ?
O1_11 C1_11 C4_11 111.7(9) . . ?
C2_11 C1_11 C4_11 109.3(8) . . ?
O1_11 C1_11 C3_11 108.9(9) . . ?
C2_11 C1_11 C3_11 109.0(9) . . ?
C4_11 C1_11 C3_11 109.1(9) . . ?
F1_11 C2_11 F3_11 108.1(10) . . ?
F1_11 C2_11 F2_11 106.5(11) . . ?
F3_11 C2_11 F2_11 107.3(10) . . ?
F1_11 C2_11 C1_11 111.4(10) . . ?
F3_11 C2_11 C1_11 111.8(9) . . ?
F2_11 C2_11 C1_11 111.5(10) . . ?
F6_11 C3_11 F5_11 111.4(11) . . ?
F6_11 C3_11 F4_11 106.3(11) . . ?
F5_11 C3_11 F4_11 105.7(10) . . ?
F6_11 C3_11 C1_11 113.2(10) . . ?
F5_11 C3_11 C1_11 110.8(9) . . ?
F4_11 C3_11 C1_11 109.2(10) . . ?
F8_11 C4_11 F9_11 108.0(10) . . ?
F8_11 C4_11 F7_11 107.1(9) . . ?
F9_11 C4_11 F7_11 105.7(9) . . ?
F8_11 C4_11 C1_11 113.7(9) . . ?
F9_11 C4_11 C1_11 110.8(9) . . ?
F7_11 C4_11 C1_11 111.0(9) . . ?
C4_11 F7_11 Ca1 137.8(7) . . ?
C1_10 O1_10 Al1 148.6(8) . . ?
O1_10 C1_10 C4_10 110.5(9) . . ?
O1_10 C1_10 C3_10 106.4(9) . . ?
C4_10 C1_10 C3_10 110.2(9) . . ?
O1_10 C1_10 C2_10 109.9(9) . . ?
C4_10 C1_10 C2_10 109.8(9) . . ?
C3_10 C1_10 C2_10 109.9(9) . . ?
F1_10 C2_10 F3_10 109.2(11) . . ?
F1_10 C2_10 F2_10 107.8(10) . . ?
F3_10 C2_10 F2_10 107.1(11) . . ?
F1_10 C2_10 C1_10 110.2(10) . . ?
F3_10 C2_10 C1_10 110.7(10) . . ?
F2_10 C2_10 C1_10 111.6(10) . . ?
F5_10 C3_10 F4_10 106.5(10) . . ?
F5_10 C3_10 F6_10 107.4(9) . . ?
F4_10 C3_10 F6_10 107.1(10) . . ?
F5_10 C3_10 C1_10 112.0(9) . . ?
F4_10 C3_10 C1_10 111.6(9) . . ?
F6_10 C3_10 C1_10 112.0(9) . . ?
F9_10 C4_10 F7_10 107.6(11) . . ?
F9_10 C4_10 F8_10 107.9(10) . . ?
F7_10 C4_10 F8_10 108.7(11) . . ?
F9_10 C4_10 C1_10 110.6(10) . . ?
F7_10 C4_10 C1_10 110.8(10) . . ?
F8_10 C4_10 C1_10 111.1(10) . . ?
C1_9 O1_9 Al1 149.7(8) . . ?
O1_9 C1_9 C4_9 107.8(9) . . ?
O1_9 C1_9 C3_9 111.7(9) . . ?
C4_9 C1_9 C3_9 108.6(9) . . ?
O1_9 C1_9 C2_9 110.0(9) . . ?
C4_9 C1_9 C2_9 109.2(9) . . ?
C3_9 C1_9 C2_9 109.6(9) . . ?
F2_9 C2_9 F1_9 107.6(10) . . ?
F2_9 C2_9 F3_9 107.8(10) . . ?
F1_9 C2_9 F3_9 106.7(10) . . ?
F2_9 C2_9 C1_9 113.6(9) . . ?
F1_9 C2_9 C1_9 110.2(9) . . ?
F3_9 C2_9 C1_9 110.7(9) . . ?
F6_9 C3_9 F4_9 108.4(10) . . ?
F6_9 C3_9 F5_9 107.4(9) . . ?
F4_9 C3_9 F5_9 105.8(10) . . ?
F6_9 C3_9 C1_9 113.6(9) . . ?
F4_9 C3_9 C1_9 110.5(9) . . ?
F5_9 C3_9 C1_9 110.7(9) . . ?
F9_9 C4_9 F7_9 107.8(10) . . ?
F9_9 C4_9 F8_9 106.5(10) . . ?
F7_9 C4_9 F8_9 107.3(10) . . ?
F9_9 C4_9 C1_9 111.6(9) . . ?
F7_9 C4_9 C1_9 110.6(9) . . ?
F8_9 C4_9 C1_9 112.7(9) . . ?
C1_8 O1_8 Al3 148.7(9) . . ?
O1_8 C1_8 C4_8 109.7(10) . . ?
O1_8 C1_8 C2_8 107.5(10) . . ?
C4_8 C1_8 C2_8 109.1(10) . . ?
O1_8 C1_8 C3_8 113.5(10) . . ?
C4_8 C1_8 C3_8 106.9(9) . . ?
C2_8 C1_8 C3_8 110.0(10) . . ?
F2_8 C2_8 F3_8 105.0(12) . . ?
F2_8 C2_8 F1_8 108.9(12) . . ?
F3_8 C2_8 F1_8 113.1(12) . . ?
F2_8 C2_8 C1_8 112.1(11) . . ?
F3_8 C2_8 C1_8 110.7(10) . . ?
F1_8 C2_8 C1_8 107.1(11) . . ?
F6_8 C3_8 F4_8 110.7(12) . . ?
F6_8 C3_8 F5_8 108.3(12) . . ?
F4_8 C3_8 F5_8 107.1(11) . . ?
F6_8 C3_8 C1_8 113.8(10) . . ?
F4_8 C3_8 C1_8 108.7(11) . . ?
F5_8 C3_8 C1_8 108.0(10) . . ?
F9_8 C4_8 F7_8 111.0(13) . . ?
F9_8 C4_8 F8_8 107.3(12) . . ?
F7_8 C4_8 F8_8 109.2(12) . . ?
F9_8 C4_8 C1_8 110.3(11) . . ?
F7_8 C4_8 C1_8 108.9(11) . . ?
F8_8 C4_8 C1_8 110.1(11) . . ?
C1_7 O1_7 Al3 148(3) . . ?
O1_7 C1_7 C4_7 109.6(18) . . ?
O1_7 C1_7 C2_7 111.3(19) . . ?
C4_7 C1_7 C2_7 108.5(13) . . ?
O1_7 C1_7 C3_7 111.0(19) . . ?
C4_7 C1_7 C3_7 109.4(14) . . ?
C2_7 C1_7 C3_7 106.9(13) . . ?
F1_7 C2_7 F3_7 107.0(18) . . ?
F1_7 C2_7 F2_7 104.6(17) . . ?
F3_7 C2_7 F2_7 108(2) . . ?
F1_7 C2_7 C1_7 111.7(14) . . ?
F3_7 C2_7 C1_7 112.1(16) . . ?
F2_7 C2_7 C1_7 112.6(15) . . ?
F6_7 C3_7 F4_7 108.9(18) . . ?
F6_7 C3_7 F5_7 105.8(18) . . ?
F4_7 C3_7 F5_7 106.4(18) . . ?
F6_7 C3_7 C1_7 112.8(16) . . ?
F4_7 C3_7 C1_7 109.7(16) . . ?
F5_7 C3_7 C1_7 113.0(15) . . ?
F9_7 C4_7 F8_7 107.2(17) . . ?
F9_7 C4_7 F7_7 108(2) . . ?
F8_7 C4_7 F7_7 110(2) . . ?
F9_7 C4_7 C1_7 111.7(15) . . ?
F8_7 C4_7 C1_7 112.0(15) . . ?
F7_7 C4_7 C1_7 108.7(16) . . ?
C1_6 O1_6 Al3 150.3(8) . . ?
O1_6 C1_6 C4_6 111.4(9) . . ?
O1_6 C1_6 C3_6 112.1(9) . . ?
C4_6 C1_6 C3_6 108.2(9) . . ?
O1_6 C1_6 C2_6 107.1(9) . . ?
C4_6 C1_6 C2_6 109.0(9) . . ?
C3_6 C1_6 C2_6 109.0(8) . . ?
F3_6 C2_6 F1_6 106.9(11) . . ?
F3_6 C2_6 F2_6 107.3(10) . . ?
F1_6 C2_6 F2_6 107.6(10) . . ?
F3_6 C2_6 C1_6 111.7(9) . . ?
F1_6 C2_6 C1_6 110.8(10) . . ?
F2_6 C2_6 C1_6 112.3(9) . . ?
F5_6 C3_6 F4_6 109.9(10) . . ?
F5_6 C3_6 F6_6 104.6(10) . . ?
F4_6 C3_6 F6_6 106.6(9) . . ?
F5_6 C3_6 C1_6 112.5(9) . . ?
F4_6 C3_6 C1_6 109.9(9) . . ?
F6_6 C3_6 C1_6 113.1(9) . . ?
F8_6 C4_6 F7_6 106.7(10) . . ?
F8_6 C4_6 F9_6 107.6(11) . . ?
F7_6 C4_6 F9_6 104.6(11) . . ?
F8_6 C4_6 C1_6 115.4(10) . . ?
F7_6 C4_6 C1_6 111.6(9) . . ?
F9_6 C4_6 C1_6 110.3(9) . . ?
C1_5 O1_5 Al3 148.0(8) . . ?
O1_5 C1_5 C2_5 107.9(9) . . ?
O1_5 C1_5 C3_5 110.5(9) . . ?
C2_5 C1_5 C3_5 109.0(9) . . ?
O1_5 C1_5 C4_5 110.5(9) . . ?
C2_5 C1_5 C4_5 109.6(9) . . ?
C3_5 C1_5 C4_5 109.3(9) . . ?
F3_5 C2_5 F1_5 105.5(11) . . ?
F3_5 C2_5 F2_5 108.0(11) . . ?
F1_5 C2_5 F2_5 107.8(10) . . ?
F3_5 C2_5 C1_5 111.7(10) . . ?
F1_5 C2_5 C1_5 110.9(10) . . ?
F2_5 C2_5 C1_5 112.5(10) . . ?
F4_5 C3_5 F5_5 107.7(10) . . ?
F4_5 C3_5 F6_5 107.0(9) . . ?
F5_5 C3_5 F6_5 106.7(10) . . ?
F4_5 C3_5 C1_5 111.3(9) . . ?
F5_5 C3_5 C1_5 111.2(9) . . ?
F6_5 C3_5 C1_5 112.6(9) . . ?
F7_5 C4_5 F8_5 107.7(11) . . ?
F7_5 C4_5 F9_5 107.9(12) . . ?
F8_5 C4_5 F9_5 107.2(11) . . ?
F7_5 C4_5 C1_5 111.1(9) . . ?
F8_5 C4_5 C1_5 112.7(11) . . ?
F9_5 C4_5 C1_5 110.1(10) . . ?
C1_4 O1_4 Al4 147.7(8) . . ?
O1_4 C1_4 C2_4 112.0(8) . . ?
O1_4 C1_4 C4_4 112.0(8) . . ?
C2_4 C1_4 C4_4 108.2(8) . . ?
O1_4 C1_4 C3_4 107.5(8) . . ?
C2_4 C1_4 C3_4 107.9(8) . . ?
C4_4 C1_4 C3_4 109.1(8) . . ?
F2_4 C2_4 F1_4 106.6(9) . . ?
F2_4 C2_4 F3_4 107.7(9) . . ?
F1_4 C2_4 F3_4 104.1(9) . . ?
F2_4 C2_4 C1_4 115.4(9) . . ?
F1_4 C2_4 C1_4 111.6(9) . . ?
F3_4 C2_4 C1_4 110.7(8) . . ?
F4_4 C3_4 F5_4 108.8(9) . . ?
F4_4 C3_4 F6_4 109.1(9) . . ?
F5_4 C3_4 F6_4 107.8(10) . . ?
F4_4 C3_4 C1_4 110.4(9) . . ?
F5_4 C3_4 C1_4 109.8(9) . . ?
F6_4 C3_4 C1_4 110.8(9) . . ?
F8_4 C4_4 F9_4 108.5(9) . . ?
F8_4 C4_4 F7_4 109.5(9) . . ?
F9_4 C4_4 F7_4 106.4(10) . . ?
F8_4 C4_4 C1_4 112.4(9) . . ?
F9_4 C4_4 C1_4 109.2(8) . . ?
F7_4 C4_4 C1_4 110.7(9) . . ?
C1_3 O1_3 Al4 148.5(8) . . ?
O1_3 C1_3 C2_3 111.1(9) . . ?
O1_3 C1_3 C3_3 109.9(9) . . ?
C2_3 C1_3 C3_3 109.1(9) . . ?
O1_3 C1_3 C4_3 108.7(9) . . ?
C2_3 C1_3 C4_3 109.1(9) . . ?
C3_3 C1_3 C4_3 108.9(9) . . ?
F2_3 C2_3 F3_3 112.0(12) . . ?
F2_3 C2_3 F1_3 103.8(11) . . ?
F3_3 C2_3 F1_3 103.6(12) . . ?
F2_3 C2_3 C1_3 115.0(10) . . ?
F3_3 C2_3 C1_3 112.0(10) . . ?
F1_3 C2_3 C1_3 109.4(10) . . ?
F4_3 C3_3 F5_3 107.6(12) . . ?
F4_3 C3_3 F6_3 108.2(11) . . ?
F5_3 C3_3 F6_3 106.6(11) . . ?
F4_3 C3_3 C1_3 111.6(9) . . ?
F5_3 C3_3 C1_3 110.1(10) . . ?
F6_3 C3_3 C1_3 112.6(10) . . ?
F9_3 C4_3 F8_3 109.4(11) . . ?
F9_3 C4_3 F7_3 106.2(11) . . ?
F8_3 C4_3 F7_3 105.9(10) . . ?
F9_3 C4_3 C1_3 111.6(10) . . ?
F8_3 C4_3 C1_3 112.8(10) . . ?
F7_3 C4_3 C1_3 110.5(9) . . ?
C1_2 O1_2 Al4 149.5(7) . . ?
O1_2 C1_2 C2_2 109.6(8) . . ?
O1_2 C1_2 C4_2 108.3(8) . . ?
C2_2 C1_2 C4_2 109.0(8) . . ?
O1_2 C1_2 C3_2 111.6(8) . . ?
C2_2 C1_2 C3_2 108.6(8) . . ?
C4_2 C1_2 C3_2 109.7(9) . . ?
F3_2 C2_2 F1_2 107.9(9) . . ?
F3_2 C2_2 F2_2 107.9(9) . . ?
F1_2 C2_2 F2_2 106.3(9) . . ?
F3_2 C2_2 C1_2 111.2(9) . . ?
F1_2 C2_2 C1_2 111.3(9) . . ?
F2_2 C2_2 C1_2 112.0(9) . . ?
F5_2 C3_2 F4_2 108.2(9) . . ?
F5_2 C3_2 F6_2 108.2(10) . . ?
F4_2 C3_2 F6_2 107.0(9) . . ?
F5_2 C3_2 C1_2 111.5(9) . . ?
F4_2 C3_2 C1_2 109.6(9) . . ?
F6_2 C3_2 C1_2 112.2(9) . . ?
F9_2 C4_2 F7_2 107.2(10) . . ?
F9_2 C4_2 F8_2 106.8(10) . . ?
F7_2 C4_2 F8_2 108.5(10) . . ?
F9_2 C4_2 C1_2 111.2(9) . . ?
F7_2 C4_2 C1_2 110.5(9) . . ?
F8_2 C4_2 C1_2 112.4(9) . . ?
C1_1 O1_1 Al4 148.0(7) . . ?
O1_1 C1_1 C2_1 110.7(8) . . ?
O1_1 C1_1 C3_1 112.2(8) . . ?
C2_1 C1_1 C3_1 109.1(8) . . ?
O1_1 C1_1 C4_1 107.8(8) . . ?
C2_1 C1_1 C4_1 108.8(8) . . ?
C3_1 C1_1 C4_1 108.4(8) . . ?
F2_1 C2_1 F1_1 107.8(10) . . ?
F2_1 C2_1 F3_1 106.9(10) . . ?
F1_1 C2_1 F3_1 106.2(10) . . ?
F2_1 C2_1 C1_1 113.9(9) . . ?
F1_1 C2_1 C1_1 111.7(9) . . ?
F3_1 C2_1 C1_1 110.0(9) . . ?
F4_1 C3_1 F6_1 108.8(9) . . ?
F4_1 C3_1 F5_1 106.7(9) . . ?
F6_1 C3_1 F5_1 106.9(8) . . ?
F4_1 C3_1 C1_1 110.5(8) . . ?
F6_1 C3_1 C1_1 112.9(9) . . ?
F5_1 C3_1 C1_1 110.9(8) . . ?
F7_1 C4_1 F8_1 108.5(9) . . ?
F7_1 C4_1 F9_1 108.0(10) . . ?
F8_1 C4_1 F9_1 106.3(9) . . ?
F7_1 C4_1 C1_1 110.7(9) . . ?
F8_1 C4_1 C1_1 112.4(9) . . ?
F9_1 C4_1 C1_1 110.8(9) . . ?
F1 Ca1 F2_16 78.4(3) . . ?
F1 Ca1 F1_18 75.5(3) . . ?
F2_16 Ca1 F1_18 148.9(3) . . ?
F1 Ca1 F2_18 130.1(3) . . ?
F2_16 Ca1 F2_18 125.8(3) . . ?
F1_18 Ca1 F2_18 63.7(2) . . ?
F1 Ca1 F1_16 133.0(3) . . ?
F2_16 Ca1 F1_16 64.2(2) . . ?
F1_18 Ca1 F1_16 125.8(3) . . ?
F2_18 Ca1 F1_16 64.2(2) . . ?
F1 Ca1 F7_11 73.3(3) . . ?
F2_16 Ca1 F7_11 73.2(3) . . ?
F1_18 Ca1 F7_11 83.2(3) . . ?
F2_18 Ca1 F7_11 74.4(3) . . ?
F1_16 Ca1 F7_11 69.5(3) . . ?
F1 Ca1 C1 80.7(3) . . ?
F2_16 Ca1 C1 110.4(3) . . ?
F1_18 Ca1 C1 81.8(3) . . ?
F2_18 Ca1 C1 118.3(3) . . ?
F1_16 Ca1 C1 137.5(3) . . ?
F7_11 Ca1 C1 152.5(3) . . ?
F1 Ca1 C5 131.8(3) . . ?
F2_16 Ca1 C5 117.7(3) . . ?
F1_18 Ca1 C5 92.5(3) . . ?
F2_18 Ca1 C5 79.5(3) . . ?
F1_16 Ca1 C5 92.1(3) . . ?
F7_11 Ca1 C5 152.7(3) . . ?
C1 Ca1 C5 51.2(4) . . ?
F1 Ca1 C2 80.0(3) . . ?
F2_16 Ca1 C2 81.6(3) . . ?
F1_18 Ca1 C2 109.9(4) . . ?
F2_18 Ca1 C2 139.4(3) . . ?
F1_16 Ca1 C2 118.9(4) . . ?
F7_11 Ca1 C2 146.2(3) . . ?
C1 Ca1 C2 29.4(4) . . ?
C5 Ca1 C2 60.3(4) . . ?
F1 Ca1 C6 105.0(3) . . ?
F2_16 Ca1 C6 130.1(3) . . ?
F1_18 Ca1 C6 73.7(3) . . ?
F2_18 Ca1 C6 90.6(3) . . ?
F1_16 Ca1 C6 120.6(3) . . ?
F7_11 Ca1 C6 156.4(3) . . ?
C1 Ca1 C6 28.7(4) . . ?
C5 Ca1 C6 28.7(4) . . ?
C2 Ca1 C6 51.4(4) . . ?
F1 Ca1 C3 103.9(3) . . ?
F2_16 Ca1 C3 71.8(3) . . ?
F1_18 Ca1 C3 131.1(3) . . ?
F2_18 Ca1 C3 124.3(3) . . ?
F1_16 Ca1 C3 91.0(3) . . ?
F7_11 Ca1 C3 144.7(3) . . ?
C1 Ca1 C3 50.8(4) . . ?
C5 Ca1 C3 50.8(4) . . ?
C2 Ca1 C3 28.5(4) . . ?
C6 Ca1 C3 59.0(3) . . ?
F1 Ca1 C4 130.6(3) . . ?
F2_16 Ca1 C4 88.4(3) . . ?
F1_18 Ca1 C4 121.5(3) . . ?
F2_18 Ca1 C4 96.2(3) . . ?
F1_16 Ca1 C4 77.9(3) . . ?
F7_11 Ca1 C4 147.0(3) . . ?
C1 Ca1 C4 59.6(4) . . ?
C5 Ca1 C4 29.3(4) . . ?
C2 Ca1 C4 50.8(4) . . ?
C6 Ca1 C4 50.9(4) . . ?
C3 Ca1 C4 28.1(4) . . ?
Al1 F1 Ca1 156.9(4) . . ?
F2 Ca2 F2_17 76.9(3) . . ?
F2 Ca2 F1_15 73.8(3) . . ?
F2_17 Ca2 F1_15 144.1(3) . . ?
F2 Ca2 F1_17 134.2(3) . . ?
F2_17 Ca2 F1_17 65.4(2) . . ?
F1_15 Ca2 F1_17 125.7(3) . . ?
F2 Ca2 F2_15 129.7(3) . . ?
F2_17 Ca2 F2_15 125.8(3) . . ?
F1_15 Ca2 F2_15 63.9(2) . . ?
F1_17 Ca2 F2_15 64.4(2) . . ?
F2 Ca2 F1_13 75.0(3) . . ?
F2_17 Ca2 F1_13 70.2(3) . . ?
F1_15 Ca2 F1_13 82.5(3) . . ?
F1_17 Ca2 F1_13 68.6(3) . . ?
F2_15 Ca2 F1_13 73.9(3) . . ?
F2 Ca2 C6_19 92.7(3) . . ?
F2_17 Ca2 C6_19 124.4(3) . . ?
F1_15 Ca2 C6_19 77.6(3) . . ?
F1_17 Ca2 C6_19 129.6(3) . . ?
F2_15 Ca2 C6_19 102.9(3) . . ?
F1_13 Ca2 C6_19 158.9(3) . . ?
F2 Ca2 C1_19 77.8(3) . . ?
F2_17 Ca2 C1_19 96.7(4) . . ?
F1_15 Ca2 C1_19 96.9(4) . . ?
F1_17 Ca2 C1_19 129.8(4) . . ?
F2_15 Ca2 C1_19 131.1(4) . . ?
F1_13 Ca2 C1_19 151.8(3) . . ?
C6_19 Ca2 C1_19 28.8(4) . . ?
F2 Ca2 C5_19 121.7(3) . . ?
F2_17 Ca2 C5_19 128.4(3) . . ?
F1_15 Ca2 C5_19 85.3(3) . . ?
F1_17 Ca2 C5_19 102.3(3) . . ?
F2_15 Ca2 C5_19 81.5(3) . . ?
F1_13 Ca2 C5_19 155.4(3) . . ?
C6_19 Ca2 C5_19 29.1(4) . . ?
C1_19 Ca2 C5_19 51.1(4) . . ?
F2 Ca2 C2_19 90.2(4) . . ?
F2_17 Ca2 C2_19 74.3(3) . . ?
F1_15 Ca2 C2_19 125.5(3) . . ?
F1_17 Ca2 C2_19 103.0(4) . . ?
F2_15 Ca2 C2_19 136.1(3) . . ?
F1_13 Ca2 C2_19 143.7(3) . . ?
C6_19 Ca2 C2_19 50.9(4) . . ?
C1_19 Ca2 C2_19 28.7(4) . . ?
C5_19 Ca2 C2_19 59.4(4) . . ?
F2 Ca2 C3_19 118.6(4) . . ?
F2_17 Ca2 C3_19 78.9(3) . . ?
F1_15 Ca2 C3_19 133.8(3) . . ?
F1_17 Ca2 C3_19 79.6(4) . . ?
F2_15 Ca2 C3_19 110.2(4) . . ?
F1_13 Ca2 C3_19 142.5(4) . . ?
C6_19 Ca2 C3_19 58.5(4) . . ?
C1_19 Ca2 C3_19 50.3(4) . . ?
C5_19 Ca2 C3_19 49.5(4) . . ?
C2_19 Ca2 C3_19 28.6(4) . . ?
F2 Ca2 C4_19 136.8(4) . . ?
F2_17 Ca2 C4_19 103.6(4) . . ?
F1_15 Ca2 C4_19 111.9(3) . . ?
F1_17 Ca2 C4_19 79.2(3) . . ?
F2_15 Ca2 C4_19 85.7(3) . . ?
F1_13 Ca2 C4_19 146.9(3) . . ?
C6_19 Ca2 C4_19 50.6(4) . . ?
C1_19 Ca2 C4_19 59.1(4) . . ?
C5_19 Ca2 C4_19 28.2(4) . . ?
C2_19 Ca2 C4_19 50.4(4) . . ?
C3_19 Ca2 C4_19 27.6(4) . . ?
O1_2 Al4 O1_4 108.1(4) . . ?
O1_2 Al4 O1_3 112.5(4) . . ?
O1_4 Al4 O1_3 108.2(4) . . ?
O1_2 Al4 O1_1 108.2(4) . . ?
O1_4 Al4 O1_1 112.2(4) . . ?
O1_3 Al4 O1_1 107.6(4) . . ?
O1_10 Al1 O1_9 113.1(5) . . ?
O1_10 Al1 F1 101.6(4) . . ?
O1_9 Al1 F1 108.0(4) . . ?
O1_10 Al1 O1_11 114.5(5) . . ?
O1_9 Al1 O1_11 113.3(5) . . ?
F1 Al1 O1_11 105.2(5) . . ?
O1_14 Al2 F2 107.4(4) . . ?
O1_14 Al2 O1_12 118.2(5) . . ?
F2 Al2 O1_12 103.1(4) . . ?
O1_14 Al2 O1_13 113.0(5) . . ?
F2 Al2 O1_13 104.8(4) . . ?
O1_12 Al2 O1_13 109.0(4) . . ?
O1_7 Al3 O1_5 106.6(13) . . ?
O1_7 Al3 O1_8 108.8(13) . . ?
O1_5 Al3 O1_8 113.3(5) . . ?
O1_7 Al3 O1_6 113.4(14) . . ?
O1_5 Al3 O1_6 107.7(4) . . ?
O1_8 Al3 O1_6 107.1(5) . . ?
O1_5 Al3 O1_21 107.7(16) . . ?
O1_8 Al3 O1_21 107.3(17) . . ?
O1_6 Al3 O1_21 113.8(17) . . ?
Al2 F2 Ca2 151.1(4) . . ?

####################################################################### 
# 
# 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 1969781'
loop_
_audit_author_name
_audit_author_address
'Daniel Kratzert'
;Albert Ludwigs Universitaet Freiburg
Germany
;
_audit_update_record             
;
2019-12-03 deposited with the CCDC.	2020-01-13 downloaded from the CCDC.
;
_vrf_PLAT307_P-1_a               
;
PROBLEM: Isolated Metal Atom found in Structure (Unusual)        In1 Check 
RESPONSE: In is solely coordinated by hexamethylbenzene and is apart from that
indeed isolated
;
_audit_creation_method           'FinalCif by Daniel Kratzert, Freiburg 2019'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C36 H18 Al2 F55 In O6'
_chemical_formula_moiety         'C24 Al2 F55 O6, C12 H18, In'
_chemical_formula_weight         1760.28
_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                   10.6319(4)
_cell_length_b                   22.3961(8)
_cell_length_c                   24.4869(9)
_cell_angle_alpha                79.1440(10)
_cell_angle_beta                 79.6960(10)
_cell_angle_gamma                77.7590(10)
_cell_volume                     5537.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9945
_cell_measurement_theta_min      2.269
_cell_measurement_theta_max      25.756
_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.112
_exptl_crystal_F_000             3408
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7056
_exptl_absorpt_correction_T_max  0.7458
_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      ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_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           0.6
_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            152697
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_theta_min         0.856
_diffrn_reflns_theta_max         29.028
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             29472
_reflns_number_gt                21161
_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_2018.1-0'
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_reduction        'SAINT V8.38A'
_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)+(0.0531P)²+9.0605P] 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         29472
_refine_ls_number_parameters     2194
_refine_ls_number_restraints     35187
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0496
_refine_ls_wR_factor_ref         0.1295
_refine_ls_wR_factor_gt          0.1162
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      0.783
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.220
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.100
_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
C1_18 C -0.6951(3) 0.21183(16) 0.25691(13) 0.0216(7) Uani 1 1 d . U . . .
C2_18 C -0.7232(3) 0.15905(15) 0.24101(13) 0.0229(7) Uani 1 1 d . U . . .
C3_18 C -0.8418(3) 0.16227(15) 0.22171(13) 0.0228(7) Uani 1 1 d . U . . .
C4_18 C -0.9351(3) 0.21760(15) 0.21947(13) 0.0194(6) Uani 1 1 d . U . . .
C5_18 C -0.9090(3) 0.26912(15) 0.23765(13) 0.0191(6) Uani 1 1 d . U . . .
C6_18 C -0.7887(3) 0.26718(15) 0.25494(13) 0.0203(6) Uani 1 1 d . U . . .
C7_18 C -0.5679(4) 0.2073(2) 0.27815(17) 0.0395(10) Uani 1 1 d . U . . .
H7A_18 H -0.496143 0.203255 0.246986 0.059 Uiso 1 1 calc R U . . .
H7B_18 H -0.555179 0.170989 0.307383 0.059 Uiso 1 1 calc R U . . .
H7C_18 H -0.569760 0.244673 0.293839 0.059 Uiso 1 1 calc R U . . .
C8_18 C -0.6286(4) 0.09820(18) 0.24791(18) 0.0404(10) Uani 1 1 d . U . . .
H8A_18 H -0.648754 0.070106 0.225831 0.061 Uiso 1 1 calc R U . . .
H8B_18 H -0.636218 0.079640 0.287654 0.061 Uiso 1 1 calc R U . . .
H8C_18 H -0.539732 0.105449 0.234699 0.061 Uiso 1 1 calc R U . . .
C9_18 C -0.8680(5) 0.10543(18) 0.20519(18) 0.0408(10) Uani 1 1 d . U . . .
H9A_18 H -0.958512 0.112462 0.198476 0.061 Uiso 1 1 calc R U . . .
H9B_18 H -0.852963 0.070439 0.235486 0.061 Uiso 1 1 calc R U . . .
H9C_18 H -0.809656 0.096228 0.170810 0.061 Uiso 1 1 calc R U . . .
C10_18 C -1.0639(4) 0.22247(18) 0.19972(16) 0.0318(8) Uani 1 1 d . U . . .
H10A_18 H -1.080130 0.260192 0.172294 0.048 Uiso 1 1 calc R U . . .
H10B_18 H -1.133484 0.224040 0.231900 0.048 Uiso 1 1 calc R U . . .
H10C_18 H -1.061757 0.186348 0.182136 0.048 Uiso 1 1 calc R U . . .
C11_18 C -1.0139(4) 0.32661(17) 0.24027(17) 0.0318(8) Uani 1 1 d . U . . .
H11A_18 H -1.031735 0.345018 0.202198 0.048 Uiso 1 1 calc R U . . .
H11B_18 H -0.984351 0.356561 0.257164 0.048 Uiso 1 1 calc R U . . .
H11C_18 H -1.093490 0.315369 0.263157 0.048 Uiso 1 1 calc R U . . .
C12_18 C -0.7627(4) 0.32349(18) 0.27350(16) 0.0329(8) Uani 1 1 d . U . . .
H12A_18 H -0.668651 0.320686 0.271115 0.049 Uiso 1 1 calc R U . . .
H12B_18 H -0.804090 0.325482 0.312387 0.049 Uiso 1 1 calc R U . . .
H12C_18 H -0.798388 0.360827 0.249033 0.049 Uiso 1 1 calc R U . . .
C1_17 C 0.6743(3) 0.79235(15) 0.23435(14) 0.0216(6) Uani 1 1 d . U . . .
C2_17 C 0.7820(3) 0.74423(16) 0.24087(14) 0.0233(7) Uani 1 1 d . U . . .
C3_17 C 0.8871(3) 0.75331(17) 0.26431(14) 0.0260(7) Uani 1 1 d . U . . .
C4_17 C 0.8801(3) 0.80880(17) 0.28495(14) 0.0268(7) Uani 1 1 d . U . . .
C5_17 C 0.7748(3) 0.85797(16) 0.27606(13) 0.0243(7) Uani 1 1 d . U . . .
C6_17 C 0.6734(3) 0.85001(15) 0.24933(14) 0.0235(7) Uani 1 1 d . U . . .
C7_17 C 0.5613(4) 0.78384(18) 0.20823(16) 0.0324(8) Uani 1 1 d . U . . .
H7A_17 H 0.569481 0.803295 0.168727 0.049 Uiso 1 1 calc R U . . .
H7B_17 H 0.479234 0.803155 0.228516 0.049 Uiso 1 1 calc R U . . .
H7C_17 H 0.562152 0.739585 0.210608 0.049 Uiso 1 1 calc R U . . .
C8_17 C 0.7860(4) 0.68388(17) 0.22102(17) 0.0349(9) Uani 1 1 d . U . . .
H8A_17 H 0.807588 0.689074 0.179993 0.052 Uiso 1 1 calc R U . . .
H8B_17 H 0.700740 0.671586 0.232248 0.052 Uiso 1 1 calc R U . . .
H8C_17 H 0.852131 0.651807 0.237942 0.052 Uiso 1 1 calc R U . . .
C9_17 C 1.0075(4) 0.7036(2) 0.2647(2) 0.0457(11) Uani 1 1 d . U . . .
H9A_17 H 1.038266 0.694148 0.226571 0.069 Uiso 1 1 calc R U . . .
H9B_17 H 0.986974 0.666235 0.289766 0.069 Uiso 1 1 calc R U . . .
H9C_17 H 1.075491 0.718137 0.278093 0.069 Uiso 1 1 calc R U . . .
C10_17 C 0.9864(4) 0.8165(2) 0.31508(18) 0.0436(11) Uani 1 1 d . U . . .
H10A_17 H 1.044294 0.841372 0.289323 0.065 Uiso 1 1 calc R U . . .
H10B_17 H 1.036277 0.775806 0.328007 0.065 Uiso 1 1 calc R U . . .
H10C_17 H 0.947475 0.837495 0.347463 0.065 Uiso 1 1 calc R U . . .
C11_17 C 0.7733(4) 0.91943(19) 0.29330(18) 0.0401(10) Uani 1 1 d . U . . .
H11A_17 H 0.806879 0.947376 0.260717 0.060 Uiso 1 1 calc R U . . .
H11B_17 H 0.828118 0.913219 0.322833 0.060 Uiso 1 1 calc R U . . .
H11C_17 H 0.683958 0.937580 0.307531 0.060 Uiso 1 1 calc R U . . .
C12_17 C 0.5675(4) 0.90334(18) 0.23274(17) 0.0362(9) Uani 1 1 d . U . . .
H12A_17 H 0.564629 0.907675 0.192378 0.054 Uiso 1 1 calc R U . . .
H12B_17 H 0.585374 0.941517 0.241233 0.054 Uiso 1 1 calc R U . . .
H12C_17 H 0.483577 0.895527 0.253812 0.054 Uiso 1 1 calc R U . . .
O1_16 O 0.9914(19) 0.8754(9) 0.0030(9) 0.019(3) Uani 0.452(5) 1 d D U P A 2
C1_16 C 0.9115(10) 0.8336(5) 0.0230(4) 0.024(2) Uani 0.452(5) 1 d D U P A 2
C2_16 C 0.9443(7) 0.7970(3) 0.0809(3) 0.0298(17) Uani 0.452(5) 1 d D U P A 2
F1_16 F 1.0701(10) 0.7819(8) 0.0817(5) 0.034(3) Uani 0.452(5) 1 d D U P A 2
F2_16 F 0.8924(19) 0.7462(7) 0.0941(6) 0.040(3) Uani 0.452(5) 1 d D U P A 2
F3_16 F 0.8996(9) 0.8312(4) 0.1206(3) 0.049(2) Uani 0.452(5) 1 d D U P A 2
C3_16 C 0.7668(7) 0.8669(4) 0.0303(4) 0.045(2) Uani 0.452(5) 1 d D U P A 2
F4_16 F 0.7261(13) 0.8827(7) -0.0187(5) 0.086(4) Uani 0.452(5) 1 d D U P A 2
F5_16 F 0.761(2) 0.9171(6) 0.0540(8) 0.088(5) Uani 0.452(5) 1 d D U P A 2
F6_16 F 0.6887(12) 0.8323(7) 0.0641(6) 0.058(4) Uani 0.452(5) 1 d D U P A 2
C4_16 C 0.9332(9) 0.7883(4) -0.0201(3) 0.043(2) Uani 0.452(5) 1 d D U P A 2
F7_16 F 0.934(2) 0.8186(12) -0.0724(5) 0.0538(9) Uani 0.452(5) 1 d D U P A 2
F8_16 F 0.8371(8) 0.7553(4) -0.0102(3) 0.054(2) Uani 0.452(5) 1 d D U P A 2
F9_16 F 1.0470(10) 0.7506(5) -0.0183(4) 0.063(3) Uani 0.452(5) 1 d D U P A 2
O1_15 O 1.522(2) 0.4480(8) 0.1109(10) 0.026(5) Uani 0.304(5) 1 d D U P B 2
C1_15 C 1.6161(12) 0.3977(6) 0.1219(5) 0.020(3) Uani 0.304(5) 1 d D U P B 2
C2_15 C 1.7467(10) 0.4197(5) 0.1198(4) 0.030(2) Uani 0.304(5) 1 d D U P B 2
F1_15 F 1.764(2) 0.4636(9) 0.0762(8) 0.042(6) Uani 0.304(5) 1 d D U P B 2
F2_15 F 1.8480(18) 0.3734(8) 0.1133(11) 0.035(4) Uani 0.304(5) 1 d D U P B 2
F3_15 F 1.7495(11) 0.4397(5) 0.1668(4) 0.048(3) Uani 0.304(5) 1 d D U P B 2
C3_15 C 1.5771(9) 0.3608(5) 0.1806(4) 0.031(2) Uani 0.304(5) 1 d D U P B 2
F4_15 F 1.4863(19) 0.3286(11) 0.1787(9) 0.047(4) Uani 0.304(5) 1 d D U P B 2
F5_15 F 1.526(2) 0.3985(9) 0.2180(8) 0.042(4) Uani 0.304(5) 1 d D U P B 2
F6_15 F 1.6764(11) 0.3210(5) 0.1994(6) 0.052(4) Uani 0.304(5) 1 d D U P B 2
C4_15 C 1.6337(9) 0.3550(4) 0.0763(4) 0.029(2) Uani 0.304(5) 1 d D U P B 2
F7_15 F 1.5155(15) 0.3514(11) 0.0672(10) 0.053(6) Uani 0.304(5) 1 d D U P B 2
F8_15 F 1.7007(10) 0.2992(4) 0.0917(5) 0.045(2) Uani 0.304(5) 1 d D U P B 2
F9_15 F 1.6959(10) 0.3805(6) 0.0285(4) 0.038(2) Uani 0.304(5) 1 d D U P B 2
O1_14 O 0.431(2) 0.4423(7) 0.4212(12) 0.016(3) Uani 0.292(5) 1 d D U P C 2
C1_14 C 0.4114(11) 0.3832(7) 0.4399(5) 0.020(3) Uani 0.292(5) 1 d D U P C 2
C2_14 C 0.3048(10) 0.3847(4) 0.4920(4) 0.026(2) Uani 0.292(5) 1 d D U P C 2
F1_14 F 0.3566(12) 0.3892(5) 0.5362(4) 0.047(3) Uani 0.292(5) 1 d D U P C 2
F2_14 F 0.2533(17) 0.3332(6) 0.5045(8) 0.034(3) Uani 0.292(5) 1 d D U P C 2
F3_14 F 0.2095(11) 0.4332(6) 0.4851(8) 0.026(3) Uani 0.292(5) 1 d D U P C 2
C3_14 C 0.3623(10) 0.3608(5) 0.3924(4) 0.027(2) Uani 0.292(5) 1 d D U P C 2
F4_14 F 0.4344(19) 0.3727(11) 0.3434(7) 0.032(3) Uani 0.292(5) 1 d D U P C 2
F5_14 F 0.2411(8) 0.3904(4) 0.3885(4) 0.040(2) Uani 0.292(5) 1 d D U P C 2
F6_14 F 0.357(3) 0.3016(7) 0.4037(15) 0.046(5) Uani 0.292(5) 1 d D U P C 2
C4_14 C 0.5352(10) 0.3381(4) 0.4567(4) 0.026(2) Uani 0.292(5) 1 d D U P C 2
F7_14 F 0.6134(9) 0.3204(4) 0.4114(4) 0.043(2) Uani 0.292(5) 1 d D U P C 2
F8_14 F 0.511(2) 0.2876(7) 0.4918(8) 0.034(3) Uani 0.292(5) 1 d D U P C 2
F9_14 F 0.6008(13) 0.3656(6) 0.4824(7) 0.023(2) Uani 0.292(5) 1 d D U P C 2
O1_13 O -0.2049(2) 0.08662(11) 0.53975(9) 0.0212(5) Uani 1 1 d D U . . .
C1_13 C -0.2590(3) 0.08561(13) 0.59433(12) 0.0176(6) Uani 1 1 d D U . . .
C2_13 C -0.3795(3) 0.05418(15) 0.60400(14) 0.0255(7) Uani 1 1 d D U . . .
F1_13 F -0.47991(19) 0.09284(10) 0.58278(10) 0.0348(5) Uani 1 1 d D U . . .
F2_13 F -0.4191(2) 0.03678(10) 0.65843(9) 0.0362(5) Uani 1 1 d D U . . .
F3_13 F -0.3542(2) 0.00463(10) 0.57917(10) 0.0351(5) Uani 1 1 d D U . . .
C3_13 C -0.1604(3) 0.04898(14) 0.63386(13) 0.0227(6) Uani 1 1 d D U . . .
F4_13 F -0.04327(19) 0.06359(10) 0.61521(9) 0.0305(5) Uani 1 1 d D U . . .
F5_13 F -0.1474(2) -0.01182(9) 0.63481(9) 0.0298(5) Uani 1 1 d D U . . .
F6_13 F -0.1953(2) 0.06015(10) 0.68664(8) 0.0331(5) Uani 1 1 d D U . . .
C4_13 C -0.3007(3) 0.15329(15) 0.60638(14) 0.0246(7) Uani 1 1 d D U . . .
F7_13 F -0.1982(2) 0.17610(9) 0.61115(9) 0.0332(5) Uani 1 1 d D U . . .
F8_13 F -0.3847(2) 0.15698(10) 0.65437(9) 0.0359(5) Uani 1 1 d D U . . .
F9_13 F -0.3594(2) 0.18967(9) 0.56543(9) 0.0302(5) Uani 1 1 d D U . . .
O1_12 O -0.1214(2) 0.08928(10) 0.42325(9) 0.0195(4) Uani 1 1 d D U . . .
C1_12 C -0.2229(3) 0.10207(14) 0.39328(13) 0.0205(6) Uani 1 1 d D U . . .
C2_12 C -0.3168(3) 0.05633(18) 0.41638(16) 0.0342(8) Uani 1 1 d D U . . .
F1_12 F -0.3959(2) 0.07237(14) 0.46220(10) 0.0526(7) Uani 1 1 d D U . . .
F2_12 F -0.3932(2) 0.05407(13) 0.37854(11) 0.0486(6) Uani 1 1 d D U . . .
F3_12 F -0.2521(3) -0.00020(11) 0.43030(12) 0.0521(7) Uani 1 1 d D U . . .
C3_12 C -0.1657(3) 0.09474(15) 0.33161(14) 0.0256(7) Uani 1 1 d D U . . .
F4_12 F -0.0616(2) 0.12077(11) 0.31546(9) 0.0349(5) Uani 1 1 d D U . . .
F5_12 F -0.1286(2) 0.03542(10) 0.32574(9) 0.0354(5) Uani 1 1 d D U . . .
F6_12 F -0.2509(2) 0.12072(10) 0.29618(9) 0.0358(5) Uani 1 1 d D U . . .
C4_12 C -0.2963(4) 0.16941(17) 0.39526(16) 0.0342(8) Uani 1 1 d D U . . .
F7_12 F -0.2295(3) 0.20963(10) 0.36196(11) 0.0492(7) Uani 1 1 d D U . . .
F8_12 F -0.4136(2) 0.17931(12) 0.37936(11) 0.0508(7) Uani 1 1 d D U . . .
F9_12 F -0.3130(3) 0.18242(12) 0.44710(10) 0.0491(7) Uani 1 1 d D U . . .
O1_11 O 0.0485(2) 0.11484(11) 0.49052(10) 0.0265(5) Uani 1 1 d D U . . .
C1_11 C 0.1063(3) 0.16509(14) 0.47243(13) 0.0197(6) Uani 1 1 d D U . . .
C2_11 C 0.1440(4) 0.17387(15) 0.40784(14) 0.0270(7) Uani 1 1 d D U . . .
F1_11 F 0.0400(2) 0.19987(10) 0.38244(9) 0.0364(5) Uani 1 1 d D U . . .
F2_11 F 0.2328(2) 0.20996(11) 0.39025(9) 0.0394(5) Uani 1 1 d D U . . .
F3_11 F 0.1921(2) 0.12002(10) 0.39024(9) 0.0404(6) Uani 1 1 d D U . . .
C3_11 C 0.2313(3) 0.15306(15) 0.50073(15) 0.0249(7) Uani 1 1 d D U . . .
F4_11 F 0.2066(2) 0.13180(10) 0.55526(9) 0.0317(5) Uani 1 1 d D U . . .
F5_11 F 0.3225(2) 0.11074(10) 0.47776(10) 0.0381(5) Uani 1 1 d D U . . .
F6_11 F 0.2805(2) 0.20402(10) 0.49596(10) 0.0369(5) Uani 1 1 d D U . . .
C4_11 C 0.0148(3) 0.22446(16) 0.48942(15) 0.0299(7) Uani 1 1 d D U . . .
F7_11 F 0.0126(2) 0.22707(11) 0.54402(9) 0.0419(6) Uani 1 1 d D U . . .
F8_11 F 0.0501(2) 0.27567(9) 0.45982(10) 0.0401(5) Uani 1 1 d D U . . .
F9_11 F -0.1062(2) 0.22416(12) 0.48231(11) 0.0431(6) Uani 1 1 d D U . . .
O1_10 O 0.4481(11) 0.4375(4) 0.4213(5) 0.029(2) Uani 0.708(5) 1 d D U P C 1
C1_10 C 0.4093(5) 0.3821(3) 0.4394(2) 0.0169(13) Uani 0.708(5) 1 d D U P C 1
C2_10 C 0.4815(5) 0.3456(2) 0.4880(2) 0.0339(12) Uani 0.708(5) 1 d D U P C 1
F1_10 F 0.4290(6) 0.3679(2) 0.53595(17) 0.0557(14) Uani 0.708(5) 1 d D U P C 1
F2_10 F 0.4745(9) 0.2852(3) 0.4966(4) 0.048(2) Uani 0.708(5) 1 d D U P C 1
F3_10 F 0.6054(7) 0.3510(4) 0.4774(4) 0.081(3) Uani 0.708(5) 1 d D U P C 1
C3_10 C 0.4427(6) 0.3461(2) 0.3888(2) 0.0328(12) Uani 0.708(5) 1 d D U P C 1
F4_10 F 0.4081(10) 0.3839(5) 0.3431(3) 0.050(2) Uani 0.708(5) 1 d D U P C 1
F5_10 F 0.5703(5) 0.32506(19) 0.3793(2) 0.0614(14) Uani 0.708(5) 1 d D U P C 1
F6_10 F 0.3849(11) 0.2980(3) 0.3979(6) 0.041(2) Uani 0.708(5) 1 d D U P C 1
C4_10 C 0.2620(5) 0.3915(2) 0.4602(2) 0.0357(13) Uani 0.708(5) 1 d D U P C 1
F7_10 F 0.1943(4) 0.4056(3) 0.4170(2) 0.0662(15) Uani 0.708(5) 1 d D U P C 1
F8_10 F 0.2250(8) 0.3424(3) 0.4930(4) 0.049(2) Uani 0.708(5) 1 d D U P C 1
F9_10 F 0.2291(8) 0.4383(3) 0.4899(4) 0.077(3) Uani 0.708(5) 1 d D U P C 1
O1_9 O 0.4253(3) 0.56788(11) 0.40234(13) 0.0420(7) Uani 1 1 d D U . . .
C1_9 C 0.3294(3) 0.60159(14) 0.37401(14) 0.0226(6) Uani 1 1 d D U . . .
C2_9 C 0.2020(4) 0.61746(18) 0.41540(15) 0.0347(8) Uani 1 1 d D U . . .
F1_9 F 0.2104(3) 0.66006(11) 0.44503(10) 0.0437(6) Uani 1 1 d D U . . .
F2_9 F 0.1004(2) 0.63929(13) 0.38811(11) 0.0491(6) Uani 1 1 d D U . . .
F3_9 F 0.1805(3) 0.56750(13) 0.45059(11) 0.0673(9) Uani 1 1 d D U . . .
C3_9 C 0.3025(3) 0.56669(15) 0.32942(14) 0.0249(7) Uani 1 1 d D U . . .
F4_9 F 0.4125(2) 0.53500(10) 0.30604(10) 0.0378(5) Uani 1 1 d D U . . .
F5_9 F 0.2257(2) 0.52604(10) 0.35245(10) 0.0374(5) Uani 1 1 d D U . . .
F6_9 F 0.2465(2) 0.60463(10) 0.28841(9) 0.0387(5) Uani 1 1 d D U . . .
C4_9 C 0.3754(3) 0.66209(16) 0.34456(17) 0.0332(8) Uani 1 1 d D U . . .
F7_9 F 0.4688(3) 0.65086(12) 0.30179(13) 0.0615(8) Uani 1 1 d D U . . .
F8_9 F 0.2813(2) 0.70528(10) 0.32418(10) 0.0417(6) Uani 1 1 d D U . . .
F9_9 F 0.4242(3) 0.68722(11) 0.37894(12) 0.0505(7) Uani 1 1 d D U . . .
O1_8 O 0.6732(2) 0.49273(13) 0.40687(11) 0.0347(6) Uani 1 1 d D U . . .
C1_8 C 0.7789(3) 0.48571(15) 0.36668(13) 0.0228(7) Uani 1 1 d D U . . .
C2_8 C 0.8535(4) 0.53960(19) 0.36264(16) 0.0362(9) Uani 1 1 d D U . . .
F1_8 F 0.9165(2) 0.53114(14) 0.40632(11) 0.0546(7) Uani 1 1 d D U . . .
F2_8 F 0.9406(2) 0.54366(13) 0.31620(11) 0.0510(7) Uani 1 1 d D U . . .
F3_8 F 0.7721(3) 0.59322(12) 0.36255(13) 0.0593(8) Uani 1 1 d D U . . .
C3_8 C 0.7395(3) 0.48658(16) 0.30830(14) 0.0253(7) Uani 1 1 d D U . . .
F4_8 F 0.6470(2) 0.45317(10) 0.31358(9) 0.0328(5) Uani 1 1 d D U . . .
F5_8 F 0.6908(2) 0.54372(11) 0.28579(10) 0.0430(6) Uani 1 1 d D U . . .
F6_8 F 0.8391(2) 0.46354(11) 0.27214(8) 0.0335(5) Uani 1 1 d D U . . .
C4_8 C 0.8679(4) 0.42304(19) 0.38382(16) 0.0385(9) Uani 1 1 d D U . . .
F7_8 F 0.8185(3) 0.37629(11) 0.37450(11) 0.0496(6) Uani 1 1 d D U . . .
F8_8 F 0.9876(2) 0.41972(13) 0.35469(11) 0.0513(7) Uani 1 1 d D U . . .
F9_8 F 0.8807(3) 0.41406(14) 0.43729(10) 0.0601(8) Uani 1 1 d D U . . .
O1_7 O 1.2896(2) 0.53056(10) 0.08304(9) 0.0207(5) Uani 1 1 d D U . . .
C1_7 C 1.1769(3) 0.51191(15) 0.10844(14) 0.0234(7) Uani 1 1 d D U . . .
C2_7 C 1.1573(4) 0.51248(17) 0.17243(16) 0.0339(8) Uani 1 1 d D U . . .
F1_7 F 1.1193(3) 0.56966(12) 0.18410(11) 0.0536(7) Uani 1 1 d D U . . .
F2_7 F 1.0671(2) 0.47963(12) 0.20019(10) 0.0443(6) Uani 1 1 d D U . . .
F3_7 F 1.2670(2) 0.48852(12) 0.19322(9) 0.0402(5) Uani 1 1 d D U . . .
C3_7 C 1.1782(4) 0.44535(19) 0.09768(18) 0.0405(9) Uani 1 1 d D U . . .
F4_7 F 1.2386(3) 0.43750(13) 0.04642(12) 0.0597(8) Uani 1 1 d D U . . .
F5_7 F 1.2455(2) 0.40301(10) 0.13336(12) 0.0465(6) Uani 1 1 d D U . . .
F6_7 F 1.0617(3) 0.43149(14) 0.10395(13) 0.0594(8) Uani 1 1 d D U . . .
C4_7 C 1.0631(4) 0.5571(2) 0.08278(19) 0.0473(11) Uani 1 1 d D U . . .
F7_7 F 1.0572(3) 0.54584(16) 0.03122(12) 0.0656(9) Uani 1 1 d D U . . .
F8_7 F 0.9483(2) 0.55102(15) 0.11400(13) 0.0684(9) Uani 1 1 d D U . . .
F9_7 F 1.0770(2) 0.61434(12) 0.07680(13) 0.0605(8) Uani 1 1 d D U . . .
O1_6 O 1.5112(9) 0.4452(4) 0.1097(5) 0.0166(16) Uani 0.696(5) 1 d D U P B 1
C1_6 C 1.6093(6) 0.3997(3) 0.1254(2) 0.0173(13) Uani 0.696(5) 1 d D U P B 1
C2_6 C 1.6248(5) 0.4015(2) 0.1870(2) 0.0290(11) Uani 0.696(5) 1 d D U P B 1
F1_6 F 1.6927(5) 0.4443(2) 0.18845(19) 0.0467(11) Uani 0.696(5) 1 d D U P B 1
F2_6 F 1.6863(5) 0.3471(2) 0.2110(2) 0.0461(13) Uani 0.696(5) 1 d D U P B 1
F3_6 F 1.5089(9) 0.4141(4) 0.2177(3) 0.0348(16) Uani 0.696(5) 1 d D U P B 1
C3_6 C 1.5734(5) 0.3371(2) 0.1220(2) 0.0284(11) Uani 0.696(5) 1 d D U P B 1
F4_6 F 1.5227(6) 0.3404(4) 0.0753(4) 0.0351(14) Uani 0.696(5) 1 d D U P B 1
F5_6 F 1.4822(9) 0.3226(5) 0.1652(4) 0.0370(16) Uani 0.696(5) 1 d D U P B 1
F6_6 F 1.6746(4) 0.29104(17) 0.1231(2) 0.0451(11) Uani 0.696(5) 1 d D U P B 1
C4_6 C 1.7399(4) 0.4060(2) 0.0856(2) 0.0233(10) Uani 0.696(5) 1 d D U P B 1
F7_6 F 1.7385(5) 0.3892(3) 0.03699(18) 0.0341(10) Uani 0.696(5) 1 d D U P B 1
F8_6 F 1.8427(8) 0.3710(5) 0.1079(5) 0.040(2) Uani 0.696(5) 1 d D U P B 1
F9_6 F 1.7543(10) 0.4648(3) 0.0768(4) 0.035(2) Uani 0.696(5) 1 d D U P B 1
O1_5 O 1.5246(2) 0.57635(10) 0.06599(9) 0.0201(5) Uani 1 1 d D U . . .
C1_5 C 1.5231(3) 0.62483(14) 0.09225(13) 0.0219(6) Uani 1 1 d D U . . .
C2_5 C 1.6353(4) 0.65790(16) 0.06108(14) 0.0295(8) Uani 1 1 d D U . . .
F1_5 F 1.6063(2) 0.69029(10) 0.01162(9) 0.0384(5) Uani 1 1 d D U . . .
F2_5 F 1.6596(3) 0.69710(11) 0.09104(10) 0.0471(6) Uani 1 1 d D U . . .
F3_5 F 1.7438(2) 0.61792(11) 0.04985(10) 0.0368(5) Uani 1 1 d D U . . .
C3_5 C 1.5456(4) 0.60129(18) 0.15414(15) 0.0359(9) Uani 1 1 d D U . . .
F4_5 F 1.4742(2) 0.55732(11) 0.17657(9) 0.0406(6) Uani 1 1 d D U . . .
F5_5 F 1.6688(3) 0.57632(13) 0.15763(10) 0.0497(7) Uani 1 1 d D U . . .
F6_5 F 1.5093(3) 0.64614(13) 0.18556(10) 0.0597(8) Uani 1 1 d D U . . .
C4_5 C 1.3908(4) 0.67131(17) 0.08990(19) 0.0407(9) Uani 1 1 d D U . . .
F7_5 F 1.2994(2) 0.65085(12) 0.12956(12) 0.0516(7) Uani 1 1 d D U . . .
F8_5 F 1.4010(3) 0.72680(11) 0.09818(14) 0.0650(8) Uani 1 1 d D U . . .
F9_5 F 1.3528(2) 0.67730(11) 0.04037(12) 0.0502(6) Uani 1 1 d D U . . .
O1_4 O 0.9877(17) 0.8793(8) -0.0002(8) 0.023(3) Uani 0.548(5) 1 d D U P A 1
C1_4 C 0.9064(8) 0.8389(4) 0.0227(3) 0.0170(18) Uani 0.548(5) 1 d D U P A 1
C2_4 C 0.8401(6) 0.8307(3) -0.0261(3) 0.0313(15) Uani 0.548(5) 1 d D U P A 1
F1_4 F 0.7520(9) 0.8808(4) -0.0399(3) 0.049(2) Uani 0.548(5) 1 d D U P A 1
F2_4 F 0.7762(6) 0.7834(3) -0.0135(3) 0.0457(16) Uani 0.548(5) 1 d D U P A 1
F3_4 F 0.9267(18) 0.8219(10) -0.0716(5) 0.0538(9) Uani 0.548(5) 1 d D U P A 1
C3_4 C 0.9822(6) 0.7752(3) 0.0478(3) 0.0307(14) Uani 0.548(5) 1 d D U P A 1
F4_4 F 1.0670(10) 0.7826(6) 0.0777(5) 0.048(3) Uani 0.548(5) 1 d D U P A 1
F5_4 F 1.0501(8) 0.7445(4) 0.0070(3) 0.0482(18) Uani 0.548(5) 1 d D U P A 1
F6_4 F 0.9042(15) 0.7393(5) 0.0787(5) 0.042(3) Uani 0.548(5) 1 d D U P A 1
C4_4 C 0.8007(6) 0.8655(3) 0.0687(3) 0.0326(15) Uani 0.548(5) 1 d D U P A 1
F7_4 F 0.8456(7) 0.8568(3) 0.1168(3) 0.0479(17) Uani 0.548(5) 1 d D U P A 1
F8_4 F 0.6973(12) 0.8386(7) 0.0776(5) 0.056(3) Uani 0.548(5) 1 d D U P A 1
F9_4 F 0.7609(13) 0.9260(4) 0.0530(4) 0.045(2) Uani 0.548(5) 1 d D U P A 1
O1_3 O 1.1374(2) 0.90952(10) 0.07397(9) 0.0224(5) Uani 1 1 d D U . . .
C1_3 C 1.1649(3) 0.92617(14) 0.12020(13) 0.0204(6) Uani 1 1 d D U . . .
C2_3 C 1.2905(3) 0.95406(17) 0.10620(16) 0.0300(8) Uani 1 1 d D U . . .
F1_3 F 1.3967(2) 0.90941(11) 0.10287(10) 0.0408(6) Uani 1 1 d D U . . .
F2_3 F 1.3021(2) 0.98600(11) 0.14501(11) 0.0419(6) Uani 1 1 d D U . . .
F3_3 F 1.2941(2) 0.99078(11) 0.05740(10) 0.0430(6) Uani 1 1 d D U . . .
C3_3 C 1.0487(3) 0.97511(16) 0.14240(15) 0.0272(7) Uani 1 1 d D U . . .
F4_3 F 0.9367(2) 0.96005(10) 0.13946(10) 0.0377(5) Uani 1 1 d D U . . .
F5_3 F 1.0522(2) 1.03066(9) 0.11060(10) 0.0357(5) Uani 1 1 d D U . . .
F6_3 F 1.0495(2) 0.98107(10) 0.19538(9) 0.0356(5) Uani 1 1 d D U . . .
C4_3 C 1.1827(4) 0.86820(16) 0.16537(14) 0.0286(7) Uani 1 1 d D U . . .
F7_3 F 1.0677(2) 0.85167(11) 0.18609(9) 0.0395(5) Uani 1 1 d D U . . .
F8_3 F 1.2345(2) 0.87791(11) 0.20809(9) 0.0363(5) Uani 1 1 d D U . . .
F9_3 F 1.2587(2) 0.82069(10) 0.14373(10) 0.0411(6) Uani 1 1 d D U . . .
O1_2 O 1.2146(2) 0.92935(10) -0.04574(9) 0.0180(4) Uani 1 1 d D U . . .
C1_2 C 1.3211(3) 0.89394(13) -0.07162(13) 0.0189(6) Uani 1 1 d D U . . .
C2_2 C 1.2835(3) 0.87218(16) -0.12182(15) 0.0290(7) Uani 1 1 d D U . . .
F1_2 F 1.2062(2) 0.83035(11) -0.10356(10) 0.0382(5) Uani 1 1 d D U . . .
F2_2 F 1.3869(2) 0.84542(10) -0.15457(9) 0.0333(5) Uani 1 1 d D U . . .
F3_2 F 1.2196(2) 0.91849(11) -0.15400(10) 0.0451(6) Uani 1 1 d D U . . .
C3_2 C 1.4289(3) 0.93298(15) -0.09216(15) 0.0283(7) Uani 1 1 d D U . . .
F4_2 F 1.4443(2) 0.96295(11) -0.05343(11) 0.0447(6) Uani 1 1 d D U . . .
F5_2 F 1.4016(2) 0.97431(11) -0.13749(11) 0.0459(6) Uani 1 1 d D U . . .
F6_2 F 1.54373(19) 0.89784(10) -0.10790(10) 0.0365(5) Uani 1 1 d D U . . .
C4_2 C 1.3727(3) 0.83591(15) -0.03010(14) 0.0252(7) Uani 1 1 d D U . . .
F7_2 F 1.4381(2) 0.85086(11) 0.00557(10) 0.0405(5) Uani 1 1 d D U . . .
F8_2 F 1.4518(2) 0.79162(10) -0.05537(9) 0.0371(5) Uani 1 1 d D U . . .
F9_2 F 1.2738(2) 0.81241(10) 0.00111(10) 0.0373(5) Uani 1 1 d D U . . .
In2 In -0.72141(2) 0.25018(2) 0.13883(2) 0.02404(6) Uani 1 1 d . . . . .
In1 In 0.67612(3) 0.75890(2) 0.35535(2) 0.02949(7) Uani 1 1 d . . . . .
Al1 Al 1.09060(8) 0.92373(4) 0.00922(4) 0.01320(17) Uani 1 1 d D U . . .
Al4 Al -0.07524(8) 0.07869(4) 0.48822(4) 0.01300(17) Uani 1 1 d D U . . .
Al3 Al 0.51090(8) 0.49836(4) 0.42765(4) 0.01241(17) Uani 1 1 d D U . . .
Al2 Al 1.45512(8) 0.51334(4) 0.07023(4) 0.01245(17) Uani 1 1 d D U . . .
F1 F 1.000000 1.000000 0.000000 0.0171(5) Uani 1 2 d DS U P A .
F4 F 0.000000 0.000000 0.500000 0.0190(5) Uani 1 2 d DS U P . .
F2 F 1.500000 0.500000 0.000000 0.0153(5) Uani 1 2 d DS U P B .
F3 F 0.500000 0.500000 0.500000 0.0181(5) Uani 1 2 d DS U P C .


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
C1_18 C6_18 1.415(5) . ?
C1_18 C2_18 1.415(5) . ?
C1_18 C7_18 1.511(5) . ?
C2_18 C3_18 1.408(5) . ?
C2_18 C8_18 1.513(5) . ?
C3_18 C4_18 1.412(5) . ?
C3_18 C9_18 1.499(5) . ?
C4_18 C5_18 1.407(4) . ?
C4_18 C10_18 1.509(5) . ?
C5_18 C6_18 1.407(4) . ?
C5_18 C11_18 1.518(5) . ?
C6_18 C12_18 1.511(5) . ?
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 . ?
C11_18 H11A_18 0.9800 . ?
C11_18 H11B_18 0.9800 . ?
C11_18 H11C_18 0.9800 . ?
C12_18 H12A_18 0.9800 . ?
C12_18 H12B_18 0.9800 . ?
C12_18 H12C_18 0.9800 . ?
C1_17 C6_17 1.405(5) . ?
C1_17 C2_17 1.405(5) . ?
C1_17 C7_17 1.520(5) . ?
C2_17 C3_17 1.410(5) . ?
C2_17 C8_17 1.510(5) . ?
C3_17 C4_17 1.411(5) . ?
C3_17 C9_17 1.508(5) . ?
C4_17 C5_17 1.410(5) . ?
C4_17 C10_17 1.510(5) . ?
C5_17 C6_17 1.414(5) . ?
C5_17 C11_17 1.510(5) . ?
C6_17 C12_17 1.507(5) . ?
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 . ?
C11_17 H11A_17 0.9800 . ?
C11_17 H11B_17 0.9800 . ?
C11_17 H11C_17 0.9800 . ?
C12_17 H12A_17 0.9800 . ?
C12_17 H12B_17 0.9800 . ?
C12_17 H12C_17 0.9800 . ?
O1_16 C1_16 1.363(10) . ?
O1_16 Al1 1.705(10) . ?
C1_16 C4_16 1.551(10) . ?
C1_16 C3_16 1.557(10) . ?
C1_16 C2_16 1.558(10) . ?
C2_16 F3_16 1.311(9) . ?
C2_16 F1_16 1.311(10) . ?
C2_16 F2_16 1.328(10) . ?
C3_16 F4_16 1.309(11) . ?
C3_16 F6_16 1.327(10) . ?
C3_16 F5_16 1.344(11) . ?
C4_16 F9_16 1.322(10) . ?
C4_16 F7_16 1.331(12) . ?
C4_16 F8_16 1.347(8) . ?
O1_15 C1_15 1.357(12) . ?
O1_15 Al2 1.705(11) . ?
C1_15 C3_15 1.550(11) . ?
C1_15 C2_15 1.558(11) . ?
C1_15 C4_15 1.565(11) . ?
C2_15 F3_15 1.320(11) . ?
C2_15 F1_15 1.323(12) . ?
C2_15 F2_15 1.336(12) . ?
C3_15 F6_15 1.320(10) . ?
C3_15 F5_15 1.329(12) . ?
C3_15 F4_15 1.334(12) . ?
C4_15 F8_15 1.323(10) . ?
C4_15 F9_15 1.329(11) . ?
C4_15 F7_15 1.335(12) . ?
O1_14 C1_14 1.363(12) . ?
O1_14 Al3 1.701(12) . ?
C1_14 C2_14 1.547(11) . ?
C1_14 C4_14 1.548(11) . ?
C1_14 C3_14 1.557(11) . ?
C2_14 F1_14 1.328(11) . ?
C2_14 F3_14 1.328(11) . ?
C2_14 F2_14 1.341(11) . ?
C3_14 F6_14 1.313(12) . ?
C3_14 F4_14 1.318(12) . ?
C3_14 F5_14 1.330(11) . ?
C4_14 F9_14 1.320(11) . ?
C4_14 F8_14 1.328(12) . ?
C4_14 F7_14 1.333(10) . ?
O1_13 C1_13 1.355(3) . ?
O1_13 Al4 1.698(2) . ?
C1_13 C2_13 1.551(4) . ?
C1_13 C3_13 1.552(4) . ?
C1_13 C4_13 1.555(4) . ?
C2_13 F3_13 1.320(4) . ?
C2_13 F2_13 1.334(4) . ?
C2_13 F1_13 1.340(4) . ?
C3_13 F4_13 1.334(4) . ?
C3_13 F6_13 1.335(4) . ?
C3_13 F5_13 1.336(4) . ?
C4_13 F9_13 1.327(4) . ?
C4_13 F7_13 1.329(4) . ?
C4_13 F8_13 1.348(4) . ?
O1_12 C1_12 1.363(4) . ?
O1_12 Al4 1.708(2) . ?
C1_12 C2_12 1.543(5) . ?
C1_12 C3_12 1.549(4) . ?
C1_12 C4_12 1.549(4) . ?
C2_12 F3_12 1.321(4) . ?
C2_12 F1_12 1.335(4) . ?
C2_12 F2_12 1.351(4) . ?
C3_12 F4_12 1.323(4) . ?
C3_12 F5_12 1.331(4) . ?
C3_12 F6_12 1.334(4) . ?
C4_12 F9_12 1.328(4) . ?
C4_12 F7_12 1.330(5) . ?
C4_12 F8_12 1.335(4) . ?
O1_11 C1_11 1.360(4) . ?
O1_11 Al4 1.699(2) . ?
C1_11 C2_11 1.546(4) . ?
C1_11 C4_11 1.550(4) . ?
C1_11 C3_11 1.557(4) . ?
C2_11 F3_11 1.326(4) . ?
C2_11 F2_11 1.334(4) . ?
C2_11 F1_11 1.336(4) . ?
C3_11 F4_11 1.329(4) . ?
C3_11 F5_11 1.331(4) . ?
C3_11 F6_11 1.331(4) . ?
C4_11 F8_11 1.324(4) . ?
C4_11 F9_11 1.331(4) . ?
C4_11 F7_11 1.345(4) . ?
O1_10 C1_10 1.360(6) . ?
O1_10 Al3 1.683(6) . ?
C1_10 C2_10 1.538(7) . ?
C1_10 C4_10 1.540(7) . ?
C1_10 C3_10 1.553(7) . ?
C2_10 F3_10 1.323(8) . ?
C2_10 F2_10 1.345(8) . ?
C2_10 F1_10 1.345(7) . ?
C3_10 F6_10 1.314(8) . ?
C3_10 F4_10 1.327(8) . ?
C3_10 F5_10 1.332(7) . ?
C4_10 F8_10 1.322(7) . ?
C4_10 F7_10 1.337(7) . ?
C4_10 F9_10 1.338(8) . ?
O1_9 C1_9 1.349(4) . ?
O1_9 Al3 1.695(3) . ?
C1_9 C4_9 1.543(4) . ?
C1_9 C3_9 1.553(4) . ?
C1_9 C2_9 1.558(5) . ?
C2_9 F3_9 1.312(4) . ?
C2_9 F2_9 1.328(5) . ?
C2_9 F1_9 1.328(4) . ?
C3_9 F4_9 1.327(4) . ?
C3_9 F6_9 1.328(4) . ?
C3_9 F5_9 1.331(4) . ?
C4_9 F9_9 1.324(4) . ?
C4_9 F7_9 1.330(4) . ?
C4_9 F8_9 1.331(4) . ?
O1_8 C1_8 1.358(4) . ?
O1_8 Al3 1.694(2) . ?
C1_8 C4_8 1.549(5) . ?
C1_8 C3_8 1.556(4) . ?
C1_8 C2_8 1.558(4) . ?
C2_8 F3_8 1.323(5) . ?
C2_8 F1_8 1.324(5) . ?
C2_8 F2_8 1.334(4) . ?
C3_8 F5_8 1.328(4) . ?
C3_8 F4_8 1.331(4) . ?
C3_8 F6_8 1.333(4) . ?
C4_8 F9_8 1.314(4) . ?
C4_8 F8_8 1.337(4) . ?
C4_8 F7_8 1.338(5) . ?
O1_7 C1_7 1.358(4) . ?
O1_7 Al2 1.704(2) . ?
C1_7 C2_7 1.545(5) . ?
C1_7 C4_7 1.548(5) . ?
C1_7 C3_7 1.559(5) . ?
C2_7 F3_7 1.323(4) . ?
C2_7 F1_7 1.327(4) . ?
C2_7 F2_7 1.341(4) . ?
C3_7 F6_7 1.315(4) . ?
C3_7 F4_7 1.329(5) . ?
C3_7 F5_7 1.341(5) . ?
C4_7 F9_7 1.299(5) . ?
C4_7 F8_7 1.338(4) . ?
C4_7 F7_7 1.348(5) . ?
O1_6 C1_6 1.349(6) . ?
O1_6 Al2 1.698(6) . ?
C1_6 C3_6 1.550(7) . ?
C1_6 C2_6 1.554(7) . ?
C1_6 C4_6 1.563(7) . ?
C2_6 F1_6 1.326(6) . ?
C2_6 F3_6 1.329(8) . ?
C2_6 F2_6 1.336(6) . ?
C3_6 F6_6 1.323(6) . ?
C3_6 F4_6 1.334(8) . ?
C3_6 F5_6 1.342(8) . ?
C4_6 F7_6 1.319(6) . ?
C4_6 F9_6 1.330(8) . ?
C4_6 F8_6 1.340(9) . ?
O1_5 C1_5 1.358(3) . ?
O1_5 Al2 1.705(2) . ?
C1_5 C2_5 1.546(4) . ?
C1_5 C3_5 1.551(5) . ?
C1_5 C4_5 1.566(5) . ?
C2_5 F3_5 1.323(4) . ?
C2_5 F2_5 1.335(4) . ?
C2_5 F1_5 1.340(4) . ?
C3_5 F5_5 1.322(5) . ?
C3_5 F6_5 1.331(4) . ?
C3_5 F4_5 1.346(4) . ?
C4_5 F9_5 1.320(5) . ?
C4_5 F8_5 1.325(4) . ?
C4_5 F7_5 1.334(5) . ?
O1_4 C1_4 1.359(9) . ?
O1_4 Al1 1.697(8) . ?
C1_4 C2_4 1.547(8) . ?
C1_4 C4_4 1.552(9) . ?
C1_4 C3_4 1.555(8) . ?
C2_4 F3_4 1.330(11) . ?
C2_4 F1_4 1.332(9) . ?
C2_4 F2_4 1.337(7) . ?
C3_4 F4_4 1.312(10) . ?
C3_4 F6_4 1.319(9) . ?
C3_4 F5_4 1.335(8) . ?
C4_4 F7_4 1.314(8) . ?
C4_4 F8_4 1.330(9) . ?
C4_4 F9_4 1.335(9) . ?
O1_3 C1_3 1.353(4) . ?
O1_3 Al1 1.699(2) . ?
C1_3 C4_3 1.541(4) . ?
C1_3 C2_3 1.550(4) . ?
C1_3 C3_3 1.559(4) . ?
C2_3 F3_3 1.316(4) . ?
C2_3 F2_3 1.329(4) . ?
C2_3 F1_3 1.342(4) . ?
C3_3 F4_3 1.322(4) . ?
C3_3 F6_3 1.331(4) . ?
C3_3 F5_3 1.342(4) . ?
C4_3 F9_3 1.327(4) . ?
C4_3 F8_3 1.337(4) . ?
C4_3 F7_3 1.337(4) . ?
O1_2 C1_2 1.366(3) . ?
O1_2 Al1 1.714(2) . ?
C1_2 C3_2 1.544(4) . ?
C1_2 C2_2 1.547(4) . ?
C1_2 C4_2 1.556(4) . ?
C2_2 F3_2 1.321(4) . ?
C2_2 F1_2 1.338(4) . ?
C2_2 F2_2 1.341(4) . ?
C3_2 F4_2 1.311(4) . ?
C3_2 F5_2 1.337(4) . ?
C3_2 F6_2 1.340(4) . ?
C4_2 F9_2 1.327(4) . ?
C4_2 F8_2 1.329(4) . ?
C4_2 F7_2 1.336(4) . ?
Al1 F1 1.7696(9) . ?
Al4 F4 1.7670(8) . ?
Al3 F3 1.7615(9) . ?
Al2 F2 1.7645(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6_18 C1_18 C2_18 119.5(3) . . ?
C6_18 C1_18 C7_18 121.0(3) . . ?
C2_18 C1_18 C7_18 119.4(3) . . ?
C3_18 C2_18 C1_18 120.1(3) . . ?
C3_18 C2_18 C8_18 120.0(3) . . ?
C1_18 C2_18 C8_18 119.8(3) . . ?
C2_18 C3_18 C4_18 120.3(3) . . ?
C2_18 C3_18 C9_18 118.6(3) . . ?
C4_18 C3_18 C9_18 121.1(3) . . ?
C5_18 C4_18 C3_18 119.3(3) . . ?
C5_18 C4_18 C10_18 118.9(3) . . ?
C3_18 C4_18 C10_18 121.8(3) . . ?
C6_18 C5_18 C4_18 120.8(3) . . ?
C6_18 C5_18 C11_18 119.9(3) . . ?
C4_18 C5_18 C11_18 119.2(3) . . ?
C5_18 C6_18 C1_18 119.8(3) . . ?
C5_18 C6_18 C12_18 119.7(3) . . ?
C1_18 C6_18 C12_18 120.5(3) . . ?
C1_18 C7_18 H7A_18 109.5 . . ?
C1_18 C7_18 H7B_18 109.5 . . ?
H7A_18 C7_18 H7B_18 109.5 . . ?
C1_18 C7_18 H7C_18 109.5 . . ?
H7A_18 C7_18 H7C_18 109.5 . . ?
H7B_18 C7_18 H7C_18 109.5 . . ?
C2_18 C8_18 H8A_18 109.5 . . ?
C2_18 C8_18 H8B_18 109.5 . . ?
H8A_18 C8_18 H8B_18 109.5 . . ?
C2_18 C8_18 H8C_18 109.5 . . ?
H8A_18 C8_18 H8C_18 109.5 . . ?
H8B_18 C8_18 H8C_18 109.5 . . ?
C3_18 C9_18 H9A_18 109.5 . . ?
C3_18 C9_18 H9B_18 109.5 . . ?
H9A_18 C9_18 H9B_18 109.5 . . ?
C3_18 C9_18 H9C_18 109.5 . . ?
H9A_18 C9_18 H9C_18 109.5 . . ?
H9B_18 C9_18 H9C_18 109.5 . . ?
C4_18 C10_18 H10A_18 109.5 . . ?
C4_18 C10_18 H10B_18 109.5 . . ?
H10A_18 C10_18 H10B_18 109.5 . . ?
C4_18 C10_18 H10C_18 109.5 . . ?
H10A_18 C10_18 H10C_18 109.5 . . ?
H10B_18 C10_18 H10C_18 109.5 . . ?
C5_18 C11_18 H11A_18 109.5 . . ?
C5_18 C11_18 H11B_18 109.5 . . ?
H11A_18 C11_18 H11B_18 109.5 . . ?
C5_18 C11_18 H11C_18 109.5 . . ?
H11A_18 C11_18 H11C_18 109.5 . . ?
H11B_18 C11_18 H11C_18 109.5 . . ?
C6_18 C12_18 H12A_18 109.5 . . ?
C6_18 C12_18 H12B_18 109.5 . . ?
H12A_18 C12_18 H12B_18 109.5 . . ?
C6_18 C12_18 H12C_18 109.5 . . ?
H12A_18 C12_18 H12C_18 109.5 . . ?
H12B_18 C12_18 H12C_18 109.5 . . ?
C6_17 C1_17 C2_17 120.1(3) . . ?
C6_17 C1_17 C7_17 119.3(3) . . ?
C2_17 C1_17 C7_17 120.5(3) . . ?
C1_17 C2_17 C3_17 119.8(3) . . ?
C1_17 C2_17 C8_17 119.6(3) . . ?
C3_17 C2_17 C8_17 120.5(3) . . ?
C2_17 C3_17 C4_17 120.1(3) . . ?
C2_17 C3_17 C9_17 118.5(3) . . ?
C4_17 C3_17 C9_17 121.3(3) . . ?
C5_17 C4_17 C3_17 119.7(3) . . ?
C5_17 C4_17 C10_17 119.8(3) . . ?
C3_17 C4_17 C10_17 120.5(4) . . ?
C4_17 C5_17 C6_17 119.7(3) . . ?
C4_17 C5_17 C11_17 119.8(3) . . ?
C6_17 C5_17 C11_17 120.4(3) . . ?
C1_17 C6_17 C5_17 120.1(3) . . ?
C1_17 C6_17 C12_17 118.3(3) . . ?
C5_17 C6_17 C12_17 121.5(3) . . ?
C1_17 C7_17 H7A_17 109.5 . . ?
C1_17 C7_17 H7B_17 109.5 . . ?
H7A_17 C7_17 H7B_17 109.5 . . ?
C1_17 C7_17 H7C_17 109.5 . . ?
H7A_17 C7_17 H7C_17 109.5 . . ?
H7B_17 C7_17 H7C_17 109.5 . . ?
C2_17 C8_17 H8A_17 109.5 . . ?
C2_17 C8_17 H8B_17 109.5 . . ?
H8A_17 C8_17 H8B_17 109.5 . . ?
C2_17 C8_17 H8C_17 109.5 . . ?
H8A_17 C8_17 H8C_17 109.5 . . ?
H8B_17 C8_17 H8C_17 109.5 . . ?
C3_17 C9_17 H9A_17 109.5 . . ?
C3_17 C9_17 H9B_17 109.5 . . ?
H9A_17 C9_17 H9B_17 109.5 . . ?
C3_17 C9_17 H9C_17 109.5 . . ?
H9A_17 C9_17 H9C_17 109.5 . . ?
H9B_17 C9_17 H9C_17 109.5 . . ?
C4_17 C10_17 H10A_17 109.5 . . ?
C4_17 C10_17 H10B_17 109.5 . . ?
H10A_17 C10_17 H10B_17 109.5 . . ?
C4_17 C10_17 H10C_17 109.5 . . ?
H10A_17 C10_17 H10C_17 109.5 . . ?
H10B_17 C10_17 H10C_17 109.5 . . ?
C5_17 C11_17 H11A_17 109.5 . . ?
C5_17 C11_17 H11B_17 109.5 . . ?
H11A_17 C11_17 H11B_17 109.5 . . ?
C5_17 C11_17 H11C_17 109.5 . . ?
H11A_17 C11_17 H11C_17 109.5 . . ?
H11B_17 C11_17 H11C_17 109.5 . . ?
C6_17 C12_17 H12A_17 109.5 . . ?
C6_17 C12_17 H12B_17 109.5 . . ?
H12A_17 C12_17 H12B_17 109.5 . . ?
C6_17 C12_17 H12C_17 109.5 . . ?
H12A_17 C12_17 H12C_17 109.5 . . ?
H12B_17 C12_17 H12C_17 109.5 . . ?
C1_16 O1_16 Al1 154.6(16) . . ?
O1_16 C1_16 C4_16 107.9(10) . . ?
O1_16 C1_16 C3_16 110.4(12) . . ?
C4_16 C1_16 C3_16 109.9(8) . . ?
O1_16 C1_16 C2_16 110.2(12) . . ?
C4_16 C1_16 C2_16 109.7(7) . . ?
C3_16 C1_16 C2_16 108.7(7) . . ?
F3_16 C2_16 F1_16 105.3(8) . . ?
F3_16 C2_16 F2_16 108.6(8) . . ?
F1_16 C2_16 F2_16 109.5(12) . . ?
F3_16 C2_16 C1_16 110.6(7) . . ?
F1_16 C2_16 C1_16 111.9(8) . . ?
F2_16 C2_16 C1_16 110.8(10) . . ?
F4_16 C3_16 F6_16 108.6(10) . . ?
F4_16 C3_16 F5_16 110.9(11) . . ?
F6_16 C3_16 F5_16 107.3(12) . . ?
F4_16 C3_16 C1_16 109.7(9) . . ?
F6_16 C3_16 C1_16 112.9(9) . . ?
F5_16 C3_16 C1_16 107.3(11) . . ?
F9_16 C4_16 F7_16 107.0(11) . . ?
F9_16 C4_16 F8_16 110.0(9) . . ?
F7_16 C4_16 F8_16 106.9(14) . . ?
F9_16 C4_16 C1_16 110.6(8) . . ?
F7_16 C4_16 C1_16 111.3(13) . . ?
F8_16 C4_16 C1_16 110.9(7) . . ?
C1_15 O1_15 Al2 153.9(19) . . ?
O1_15 C1_15 C3_15 110.0(12) . . ?
O1_15 C1_15 C2_15 108.8(14) . . ?
C3_15 C1_15 C2_15 110.4(8) . . ?
O1_15 C1_15 C4_15 109.7(14) . . ?
C3_15 C1_15 C4_15 109.1(8) . . ?
C2_15 C1_15 C4_15 108.9(8) . . ?
F3_15 C2_15 F1_15 110.2(13) . . ?
F3_15 C2_15 F2_15 107.8(14) . . ?
F1_15 C2_15 F2_15 106.4(14) . . ?
F3_15 C2_15 C1_15 110.6(9) . . ?
F1_15 C2_15 C1_15 110.7(12) . . ?
F2_15 C2_15 C1_15 111.0(12) . . ?
F6_15 C3_15 F5_15 108.8(12) . . ?
F6_15 C3_15 F4_15 107.2(14) . . ?
F5_15 C3_15 F4_15 106.3(14) . . ?
F6_15 C3_15 C1_15 112.3(9) . . ?
F5_15 C3_15 C1_15 111.2(12) . . ?
F4_15 C3_15 C1_15 110.7(11) . . ?
F8_15 C4_15 F9_15 108.6(10) . . ?
F8_15 C4_15 F7_15 110.7(12) . . ?
F9_15 C4_15 F7_15 108.0(13) . . ?
F8_15 C4_15 C1_15 112.1(9) . . ?
F9_15 C4_15 C1_15 109.4(8) . . ?
F7_15 C4_15 C1_15 108.0(11) . . ?
C1_14 O1_14 Al3 146.3(18) . . ?
O1_14 C1_14 C2_14 107.6(14) . . ?
O1_14 C1_14 C4_14 113.0(13) . . ?
C2_14 C1_14 C4_14 108.8(9) . . ?
O1_14 C1_14 C3_14 108.1(12) . . ?
C2_14 C1_14 C3_14 109.4(9) . . ?
C4_14 C1_14 C3_14 109.8(9) . . ?
F1_14 C2_14 F3_14 107.1(10) . . ?
F1_14 C2_14 F2_14 107.6(11) . . ?
F3_14 C2_14 F2_14 108.7(11) . . ?
F1_14 C2_14 C1_14 109.3(9) . . ?
F3_14 C2_14 C1_14 111.8(11) . . ?
F2_14 C2_14 C1_14 112.2(11) . . ?
F6_14 C3_14 F4_14 109.6(16) . . ?
F6_14 C3_14 F5_14 106.1(14) . . ?
F4_14 C3_14 F5_14 108.4(12) . . ?
F6_14 C3_14 C1_14 112.3(16) . . ?
F4_14 C3_14 C1_14 111.7(12) . . ?
F5_14 C3_14 C1_14 108.5(8) . . ?
F9_14 C4_14 F8_14 106.3(12) . . ?
F9_14 C4_14 F7_14 107.6(10) . . ?
F8_14 C4_14 F7_14 108.0(11) . . ?
F9_14 C4_14 C1_14 110.2(9) . . ?
F8_14 C4_14 C1_14 113.8(12) . . ?
F7_14 C4_14 C1_14 110.7(9) . . ?
C1_13 O1_13 Al4 152.5(2) . . ?
O1_13 C1_13 C2_13 108.1(2) . . ?
O1_13 C1_13 C3_13 110.7(2) . . ?
C2_13 C1_13 C3_13 109.7(2) . . ?
O1_13 C1_13 C4_13 108.7(2) . . ?
C2_13 C1_13 C4_13 110.2(2) . . ?
C3_13 C1_13 C4_13 109.3(2) . . ?
F3_13 C2_13 F2_13 107.8(3) . . ?
F3_13 C2_13 F1_13 107.5(3) . . ?
F2_13 C2_13 F1_13 107.2(3) . . ?
F3_13 C2_13 C1_13 111.0(3) . . ?
F2_13 C2_13 C1_13 112.2(3) . . ?
F1_13 C2_13 C1_13 110.9(3) . . ?
F4_13 C3_13 F6_13 108.1(3) . . ?
F4_13 C3_13 F5_13 107.1(3) . . ?
F6_13 C3_13 F5_13 107.9(3) . . ?
F4_13 C3_13 C1_13 110.1(3) . . ?
F6_13 C3_13 C1_13 112.8(3) . . ?
F5_13 C3_13 C1_13 110.7(3) . . ?
F9_13 C4_13 F7_13 108.1(3) . . ?
F9_13 C4_13 F8_13 107.1(3) . . ?
F7_13 C4_13 F8_13 107.8(3) . . ?
F9_13 C4_13 C1_13 111.1(3) . . ?
F7_13 C4_13 C1_13 110.9(3) . . ?
F8_13 C4_13 C1_13 111.6(3) . . ?
C1_12 O1_12 Al4 146.2(2) . . ?
O1_12 C1_12 C2_12 110.5(3) . . ?
O1_12 C1_12 C3_12 107.4(2) . . ?
C2_12 C1_12 C3_12 109.2(3) . . ?
O1_12 C1_12 C4_12 110.3(3) . . ?
C2_12 C1_12 C4_12 110.2(3) . . ?
C3_12 C1_12 C4_12 109.2(3) . . ?
F3_12 C2_12 F1_12 107.5(3) . . ?
F3_12 C2_12 F2_12 107.8(3) . . ?
F1_12 C2_12 F2_12 106.9(3) . . ?
F3_12 C2_12 C1_12 111.0(3) . . ?
F1_12 C2_12 C1_12 111.3(3) . . ?
F2_12 C2_12 C1_12 112.0(3) . . ?
F4_12 C3_12 F5_12 107.1(3) . . ?
F4_12 C3_12 F6_12 107.9(3) . . ?
F5_12 C3_12 F6_12 107.7(3) . . ?
F4_12 C3_12 C1_12 110.4(3) . . ?
F5_12 C3_12 C1_12 111.3(3) . . ?
F6_12 C3_12 C1_12 112.2(3) . . ?
F9_12 C4_12 F7_12 107.5(3) . . ?
F9_12 C4_12 F8_12 107.5(3) . . ?
F7_12 C4_12 F8_12 107.8(3) . . ?
F9_12 C4_12 C1_12 110.4(3) . . ?
F7_12 C4_12 C1_12 111.0(3) . . ?
F8_12 C4_12 C1_12 112.4(3) . . ?
C1_11 O1_11 Al4 148.1(2) . . ?
O1_11 C1_11 C2_11 110.4(3) . . ?
O1_11 C1_11 C4_11 111.0(3) . . ?
C2_11 C1_11 C4_11 109.2(3) . . ?
O1_11 C1_11 C3_11 107.3(3) . . ?
C2_11 C1_11 C3_11 109.5(3) . . ?
C4_11 C1_11 C3_11 109.4(3) . . ?
F3_11 C2_11 F2_11 107.8(3) . . ?
F3_11 C2_11 F1_11 107.5(3) . . ?
F2_11 C2_11 F1_11 107.7(3) . . ?
F3_11 C2_11 C1_11 111.0(3) . . ?
F2_11 C2_11 C1_11 112.0(3) . . ?
F1_11 C2_11 C1_11 110.7(3) . . ?
F4_11 C3_11 F5_11 107.4(3) . . ?
F4_11 C3_11 F6_11 107.3(3) . . ?
F5_11 C3_11 F6_11 108.1(3) . . ?
F4_11 C3_11 C1_11 111.0(3) . . ?
F5_11 C3_11 C1_11 110.4(3) . . ?
F6_11 C3_11 C1_11 112.4(3) . . ?
F8_11 C4_11 F9_11 108.5(3) . . ?
F8_11 C4_11 F7_11 107.6(3) . . ?
F9_11 C4_11 F7_11 107.2(3) . . ?
F8_11 C4_11 C1_11 112.7(3) . . ?
F9_11 C4_11 C1_11 109.8(3) . . ?
F7_11 C4_11 C1_11 110.9(3) . . ?
C1_10 O1_10 Al3 155.0(8) . . ?
O1_10 C1_10 C2_10 110.1(6) . . ?
O1_10 C1_10 C4_10 110.7(6) . . ?
C2_10 C1_10 C4_10 108.7(5) . . ?
O1_10 C1_10 C3_10 107.2(6) . . ?
C2_10 C1_10 C3_10 110.1(5) . . ?
C4_10 C1_10 C3_10 110.0(5) . . ?
F3_10 C2_10 F2_10 108.7(6) . . ?
F3_10 C2_10 F1_10 108.0(6) . . ?
F2_10 C2_10 F1_10 107.7(6) . . ?
F3_10 C2_10 C1_10 110.3(6) . . ?
F2_10 C2_10 C1_10 111.8(6) . . ?
F1_10 C2_10 C1_10 110.2(5) . . ?
F6_10 C3_10 F4_10 109.9(8) . . ?
F6_10 C3_10 F5_10 107.3(6) . . ?
F4_10 C3_10 F5_10 108.2(6) . . ?
F6_10 C3_10 C1_10 112.0(7) . . ?
F4_10 C3_10 C1_10 109.3(6) . . ?
F5_10 C3_10 C1_10 110.1(5) . . ?
F8_10 C4_10 F7_10 107.7(5) . . ?
F8_10 C4_10 F9_10 107.4(7) . . ?
F7_10 C4_10 F9_10 108.3(6) . . ?
F8_10 C4_10 C1_10 113.3(5) . . ?
F7_10 C4_10 C1_10 111.0(5) . . ?
F9_10 C4_10 C1_10 108.9(5) . . ?
C1_9 O1_9 Al3 150.2(2) . . ?
O1_9 C1_9 C4_9 106.8(3) . . ?
O1_9 C1_9 C3_9 111.4(3) . . ?
C4_9 C1_9 C3_9 109.6(3) . . ?
O1_9 C1_9 C2_9 110.4(3) . . ?
C4_9 C1_9 C2_9 109.2(3) . . ?
C3_9 C1_9 C2_9 109.4(3) . . ?
F3_9 C2_9 F2_9 108.9(3) . . ?
F3_9 C2_9 F1_9 108.2(3) . . ?
F2_9 C2_9 F1_9 107.4(3) . . ?
F3_9 C2_9 C1_9 109.5(3) . . ?
F2_9 C2_9 C1_9 111.3(3) . . ?
F1_9 C2_9 C1_9 111.5(3) . . ?
F4_9 C3_9 F6_9 107.5(3) . . ?
F4_9 C3_9 F5_9 106.8(3) . . ?
F6_9 C3_9 F5_9 107.7(3) . . ?
F4_9 C3_9 C1_9 110.6(3) . . ?
F6_9 C3_9 C1_9 112.5(3) . . ?
F5_9 C3_9 C1_9 111.4(3) . . ?
F9_9 C4_9 F7_9 107.0(3) . . ?
F9_9 C4_9 F8_9 106.6(3) . . ?
F7_9 C4_9 F8_9 107.3(3) . . ?
F9_9 C4_9 C1_9 111.9(3) . . ?
F7_9 C4_9 C1_9 110.1(3) . . ?
F8_9 C4_9 C1_9 113.5(3) . . ?
C1_8 O1_8 Al3 150.6(2) . . ?
O1_8 C1_8 C4_8 108.6(3) . . ?
O1_8 C1_8 C3_8 111.6(3) . . ?
C4_8 C1_8 C3_8 109.1(3) . . ?
O1_8 C1_8 C2_8 108.7(3) . . ?
C4_8 C1_8 C2_8 109.7(3) . . ?
C3_8 C1_8 C2_8 109.1(3) . . ?
F3_8 C2_8 F1_8 107.5(3) . . ?
F3_8 C2_8 F2_8 108.2(3) . . ?
F1_8 C2_8 F2_8 107.7(3) . . ?
F3_8 C2_8 C1_8 110.9(3) . . ?
F1_8 C2_8 C1_8 110.5(3) . . ?
F2_8 C2_8 C1_8 111.8(3) . . ?
F5_8 C3_8 F4_8 106.8(3) . . ?
F5_8 C3_8 F6_8 108.4(3) . . ?
F4_8 C3_8 F6_8 107.6(3) . . ?
F5_8 C3_8 C1_8 111.0(3) . . ?
F4_8 C3_8 C1_8 110.3(3) . . ?
F6_8 C3_8 C1_8 112.5(3) . . ?
F9_8 C4_8 F8_8 107.0(3) . . ?
F9_8 C4_8 F7_8 108.1(3) . . ?
F8_8 C4_8 F7_8 107.7(3) . . ?
F9_8 C4_8 C1_8 111.6(3) . . ?
F8_8 C4_8 C1_8 111.9(3) . . ?
F7_8 C4_8 C1_8 110.4(3) . . ?
C1_7 O1_7 Al2 147.8(2) . . ?
O1_7 C1_7 C2_7 111.0(3) . . ?
O1_7 C1_7 C4_7 108.1(3) . . ?
C2_7 C1_7 C4_7 109.2(3) . . ?
O1_7 C1_7 C3_7 110.0(3) . . ?
C2_7 C1_7 C3_7 109.3(3) . . ?
C4_7 C1_7 C3_7 109.2(3) . . ?
F3_7 C2_7 F1_7 107.7(3) . . ?
F3_7 C2_7 F2_7 107.5(3) . . ?
F1_7 C2_7 F2_7 107.4(3) . . ?
F3_7 C2_7 C1_7 110.8(3) . . ?
F1_7 C2_7 C1_7 111.3(3) . . ?
F2_7 C2_7 C1_7 112.0(3) . . ?
F6_7 C3_7 F4_7 108.9(3) . . ?
F6_7 C3_7 F5_7 106.8(3) . . ?
F4_7 C3_7 F5_7 106.0(3) . . ?
F6_7 C3_7 C1_7 113.8(3) . . ?
F4_7 C3_7 C1_7 110.5(3) . . ?
F5_7 C3_7 C1_7 110.6(3) . . ?
F9_7 C4_7 F8_7 108.9(4) . . ?
F9_7 C4_7 F7_7 106.7(4) . . ?
F8_7 C4_7 F7_7 106.9(4) . . ?
F9_7 C4_7 C1_7 111.8(3) . . ?
F8_7 C4_7 C1_7 111.7(3) . . ?
F7_7 C4_7 C1_7 110.6(3) . . ?
C1_6 O1_6 Al2 151.3(8) . . ?
O1_6 C1_6 C3_6 107.9(6) . . ?
O1_6 C1_6 C2_6 109.3(6) . . ?
C3_6 C1_6 C2_6 109.4(4) . . ?
O1_6 C1_6 C4_6 111.5(6) . . ?
C3_6 C1_6 C4_6 108.5(4) . . ?
C2_6 C1_6 C4_6 110.2(4) . . ?
F1_6 C2_6 F3_6 108.9(6) . . ?
F1_6 C2_6 F2_6 108.0(5) . . ?
F3_6 C2_6 F2_6 107.5(6) . . ?
F1_6 C2_6 C1_6 110.4(4) . . ?
F3_6 C2_6 C1_6 110.4(5) . . ?
F2_6 C2_6 C1_6 111.5(5) . . ?
F6_6 C3_6 F4_6 108.2(5) . . ?
F6_6 C3_6 F5_6 108.1(6) . . ?
F4_6 C3_6 F5_6 106.5(6) . . ?
F6_6 C3_6 C1_6 112.6(4) . . ?
F4_6 C3_6 C1_6 110.9(6) . . ?
F5_6 C3_6 C1_6 110.3(5) . . ?
F7_6 C4_6 F9_6 108.9(6) . . ?
F7_6 C4_6 F8_6 108.3(6) . . ?
F9_6 C4_6 F8_6 108.5(7) . . ?
F7_6 C4_6 C1_6 110.4(4) . . ?
F9_6 C4_6 C1_6 108.9(5) . . ?
F8_6 C4_6 C1_6 111.9(6) . . ?
C1_5 O1_5 Al2 143.2(2) . . ?
O1_5 C1_5 C2_5 107.7(3) . . ?
O1_5 C1_5 C3_5 110.1(3) . . ?
C2_5 C1_5 C3_5 109.0(3) . . ?
O1_5 C1_5 C4_5 110.4(3) . . ?
C2_5 C1_5 C4_5 109.3(3) . . ?
C3_5 C1_5 C4_5 110.3(3) . . ?
F3_5 C2_5 F2_5 108.3(3) . . ?
F3_5 C2_5 F1_5 106.5(3) . . ?
F2_5 C2_5 F1_5 107.7(3) . . ?
F3_5 C2_5 C1_5 111.6(3) . . ?
F2_5 C2_5 C1_5 111.6(3) . . ?
F1_5 C2_5 C1_5 110.9(3) . . ?
F5_5 C3_5 F6_5 108.8(3) . . ?
F5_5 C3_5 F4_5 107.6(3) . . ?
F6_5 C3_5 F4_5 107.4(3) . . ?
F5_5 C3_5 C1_5 111.6(3) . . ?
F6_5 C3_5 C1_5 112.1(3) . . ?
F4_5 C3_5 C1_5 109.2(3) . . ?
F9_5 C4_5 F8_5 108.1(3) . . ?
F9_5 C4_5 F7_5 108.7(4) . . ?
F8_5 C4_5 F7_5 108.2(3) . . ?
F9_5 C4_5 C1_5 110.3(3) . . ?
F8_5 C4_5 C1_5 111.4(3) . . ?
F7_5 C4_5 C1_5 110.1(3) . . ?
C1_4 O1_4 Al1 148.7(14) . . ?
O1_4 C1_4 C2_4 105.8(8) . . ?
O1_4 C1_4 C4_4 110.9(10) . . ?
C2_4 C1_4 C4_4 109.1(6) . . ?
O1_4 C1_4 C3_4 111.5(11) . . ?
C2_4 C1_4 C3_4 109.7(6) . . ?
C4_4 C1_4 C3_4 109.8(6) . . ?
F3_4 C2_4 F1_4 107.7(9) . . ?
F3_4 C2_4 F2_4 107.7(11) . . ?
F1_4 C2_4 F2_4 105.8(6) . . ?
F3_4 C2_4 C1_4 111.1(11) . . ?
F1_4 C2_4 C1_4 110.8(6) . . ?
F2_4 C2_4 C1_4 113.4(6) . . ?
F4_4 C3_4 F6_4 109.7(9) . . ?
F4_4 C3_4 F5_4 106.3(8) . . ?
F6_4 C3_4 F5_4 106.6(8) . . ?
F4_4 C3_4 C1_4 110.8(7) . . ?
F6_4 C3_4 C1_4 112.3(9) . . ?
F5_4 C3_4 C1_4 110.8(6) . . ?
F7_4 C4_4 F8_4 107.3(8) . . ?
F7_4 C4_4 F9_4 109.1(7) . . ?
F8_4 C4_4 F9_4 107.8(9) . . ?
F7_4 C4_4 C1_4 111.0(6) . . ?
F8_4 C4_4 C1_4 111.5(8) . . ?
F9_4 C4_4 C1_4 110.1(7) . . ?
C1_3 O1_3 Al1 154.1(2) . . ?
O1_3 C1_3 C4_3 108.3(3) . . ?
O1_3 C1_3 C2_3 110.7(3) . . ?
C4_3 C1_3 C2_3 109.9(3) . . ?
O1_3 C1_3 C3_3 108.9(3) . . ?
C4_3 C1_3 C3_3 109.5(3) . . ?
C2_3 C1_3 C3_3 109.5(3) . . ?
F3_3 C2_3 F2_3 108.3(3) . . ?
F3_3 C2_3 F1_3 107.2(3) . . ?
F2_3 C2_3 F1_3 106.6(3) . . ?
F3_3 C2_3 C1_3 111.0(3) . . ?
F2_3 C2_3 C1_3 112.5(3) . . ?
F1_3 C2_3 C1_3 111.0(3) . . ?
F4_3 C3_3 F6_3 108.0(3) . . ?
F4_3 C3_3 F5_3 107.3(3) . . ?
F6_3 C3_3 F5_3 107.9(3) . . ?
F4_3 C3_3 C1_3 110.6(3) . . ?
F6_3 C3_3 C1_3 112.8(3) . . ?
F5_3 C3_3 C1_3 110.1(3) . . ?
F9_3 C4_3 F8_3 108.4(3) . . ?
F9_3 C4_3 F7_3 107.3(3) . . ?
F8_3 C4_3 F7_3 108.0(3) . . ?
F9_3 C4_3 C1_3 111.0(3) . . ?
F8_3 C4_3 C1_3 112.0(3) . . ?
F7_3 C4_3 C1_3 110.0(3) . . ?
C1_2 O1_2 Al1 141.0(2) . . ?
O1_2 C1_2 C3_2 108.8(2) . . ?
O1_2 C1_2 C2_2 109.4(2) . . ?
C3_2 C1_2 C2_2 110.4(3) . . ?
O1_2 C1_2 C4_2 110.7(2) . . ?
C3_2 C1_2 C4_2 109.1(3) . . ?
C2_2 C1_2 C4_2 108.6(3) . . ?
F3_2 C2_2 F1_2 107.2(3) . . ?
F3_2 C2_2 F2_2 107.6(3) . . ?
F1_2 C2_2 F2_2 106.8(3) . . ?
F3_2 C2_2 C1_2 111.7(3) . . ?
F1_2 C2_2 C1_2 110.5(3) . . ?
F2_2 C2_2 C1_2 112.8(3) . . ?
F4_2 C3_2 F5_2 108.1(3) . . ?
F4_2 C3_2 F6_2 107.9(3) . . ?
F5_2 C3_2 F6_2 105.9(3) . . ?
F4_2 C3_2 C1_2 112.1(3) . . ?
F5_2 C3_2 C1_2 110.8(3) . . ?
F6_2 C3_2 C1_2 111.6(3) . . ?
F9_2 C4_2 F8_2 108.5(3) . . ?
F9_2 C4_2 F7_2 106.4(3) . . ?
F8_2 C4_2 F7_2 107.1(3) . . ?
F9_2 C4_2 C1_2 110.1(3) . . ?
F8_2 C4_2 C1_2 113.6(3) . . ?
F7_2 C4_2 C1_2 110.9(3) . . ?
O1_4 Al1 O1_3 115.4(6) . . ?
O1_3 Al1 O1_16 112.1(7) . . ?
O1_4 Al1 O1_2 112.4(6) . . ?
O1_3 Al1 O1_2 114.80(12) . . ?
O1_16 Al1 O1_2 113.5(7) . . ?
O1_4 Al1 F1 104.2(7) . . ?
O1_3 Al1 F1 107.53(9) . . ?
O1_16 Al1 F1 107.2(8) . . ?
O1_2 Al1 F1 100.62(8) . . ?
O1_13 Al4 O1_11 116.99(13) . . ?
O1_13 Al4 O1_12 112.12(11) . . ?
O1_11 Al4 O1_12 114.03(12) . . ?
O1_13 Al4 F4 105.59(9) . . ?
O1_11 Al4 F4 101.75(9) . . ?
O1_12 Al4 F4 104.55(8) . . ?
O1_10 Al3 O1_8 115.6(4) . . ?
O1_10 Al3 O1_9 114.1(4) . . ?
O1_8 Al3 O1_9 112.53(16) . . ?
O1_8 Al3 O1_14 121.5(9) . . ?
O1_9 Al3 O1_14 108.3(8) . . ?
O1_10 Al3 F3 107.4(4) . . ?
O1_8 Al3 F3 101.16(10) . . ?
O1_9 Al3 F3 104.37(11) . . ?
O1_14 Al3 F3 107.2(9) . . ?
O1_6 Al2 O1_7 110.4(4) . . ?
O1_6 Al2 O1_5 120.6(4) . . ?
O1_7 Al2 O1_5 112.32(11) . . ?
O1_7 Al2 O1_15 114.3(8) . . ?
O1_5 Al2 O1_15 115.3(10) . . ?
O1_6 Al2 F2 105.0(4) . . ?
O1_7 Al2 F2 107.78(9) . . ?
O1_5 Al2 F2 99.21(9) . . ?
O1_15 Al2 F2 106.3(9) . . ?
Al1 F1 Al1 180.0 . 2_775 ?
Al4 F4 Al4 180.00(6) . 2_556 ?
Al2 F2 Al2 179.999(16) . 2_865 ?
Al3 F3 Al3 180.0 2_666 . ?

####################################################################### 
# 
# 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_P1_a
_database_code_depnum_ccdc_archive 'CCDC 1969782'
loop_
_audit_author_name
_audit_author_address
'Daniel Kratzert'
;Albert Ludwigs Universitaet Freiburg
Germany
;
_audit_update_record             
;
2019-12-03 deposited with the CCDC.	2020-01-13 downloaded from the CCDC.
;
_vrf_PLAT340_P1_a                
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01162 Ang.  
RESPONSE: This is due to heavy disorder in the anionic part.
;
_vrf_PLAT241_P1_a                
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of      O1_23 Check 
RESPONSE: This is due to heavy disorder in the anionic part.
;
_vrf_PLAT213_P1_a                
;
PROBLEM: Atom F7_33           has ADP max/min Ratio .....        4.1 prolat
RESPONSE: This is due to heavy disorder in the anionic part.
;
_vrf_PLAT212_P1_a                
;
PROBLEM: ADP of Atom O1_37     is N.P.D. or (nearly) 2D .     Please Check 
RESPONSE: This is due to heavy disorder in the anionic part.
;
_vrf_PLAT089_P1_a                
;
PROBLEM: Poor Data / Parameter Ratio (Zmax < 18) ........       4.72 Note  
RESPONSE: Data + Restraint / Parameter ratio much higher. 9.76!  Better
description for goodness of model.
;
_audit_creation_method           'FinalCif by Daniel Kratzert, Freiburg 2019'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C50 H22 Al2 F74 Mg N6 O8'
_chemical_formula_moiety         '2(C16 Al F36 O4), C12 H18 Mg N6, C6 H4 F2'
_chemical_formula_weight         2319.00
_chemical_melting_point          ?
_chemical_absolute_configuration ?
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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'

_cell_length_a                   14.3953(4)
_cell_length_b                   18.2606(5)
_cell_length_c                   25.8315(7)
_cell_angle_alpha                73.7840(10)
_cell_angle_beta                 74.370(2)
_cell_angle_gamma                66.8210(10)
_cell_volume                     5895.1(3)
_cell_formula_units_Z            3
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9454
_cell_measurement_theta_min      2.307
_cell_measurement_theta_max      23.861
_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.960
_exptl_crystal_F_000             3396
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.275
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6969
_exptl_absorpt_correction_T_max  0.7454
_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   0.934
_shelx_estimated_absorpt_T_max   0.973
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_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           0.6
_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            110248
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_theta_min         0.835
_diffrn_reflns_theta_max         26.349
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_point_group_measured_fraction_full 0.914
_reflns_number_total             43456
_reflns_number_gt                33383
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.811
_reflns_Friedel_fraction_max     0.810
_reflns_Friedel_fraction_full    0.828
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection       
'Bruker BIS 2015.5.1.2/11-Jun-2015 P2 && APEX3_2018.1-0'
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_reduction        'SAINT V8.38A'
_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          
;
 Refined as a 2-component inversion 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)+(0.0655P)²+2.9710P] 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         43456
_refine_ls_number_parameters     5086
_refine_ls_number_restraints     160301
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1294
_refine_ls_wR_factor_gt          0.1185
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      0.857
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.956
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   0.51(17)
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;

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'
Mg Mg 0.0486 0.0363 '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
Al01 Al 0.26289(13) 0.32665(10) 0.74561(7) 0.0198(4) Uani 1 1 d . . . . .
Al02 Al 0.59013(14) -0.03166(11) 0.39871(7) 0.0225(4) Uani 1 1 d . . . . .
Al03 Al 0.97191(13) -0.04456(10) 0.70773(7) 0.0198(4) Uani 1 1 d . . . . .
Al04 Al 0.96147(13) 0.63078(11) 0.06903(7) 0.0216(4) Uani 1 1 d . . . . .
Al05 Al 0.63790(13) 1.27624(10) 0.05182(7) 0.0191(4) Uani 1 1 d . . . . .
Al06 Al 1.31091(14) -0.38312(11) 0.38198(7) 0.0219(4) Uani 1 1 d . . . . .
O1_1 O 0.6792(3) 1.3413(2) -0.00375(16) 0.0255(9) Uani 1 1 d D U . . .
C1_1 C 0.6532(5) 1.4086(3) -0.0433(2) 0.0269(13) Uani 1 1 d D U . . .
C2_1 C 0.7543(5) 1.4183(4) -0.0789(3) 0.0400(16) Uani 1 1 d D U . . .
F1_1 F 0.7977(3) 1.3661(3) -0.11286(17) 0.0533(11) Uani 1 1 d D U . . .
F2_1 F 0.7396(4) 1.4931(3) -0.1101(2) 0.0618(14) Uani 1 1 d D U . . .
F3_1 F 0.8238(3) 1.4029(3) -0.04873(19) 0.0557(12) Uani 1 1 d D U . . .
C3_1 C 0.5900(6) 1.4841(4) -0.0171(3) 0.0472(18) Uani 1 1 d D U . . .
F4_1 F 0.5181(4) 1.4711(3) 0.0236(2) 0.0669(14) Uani 1 1 d D U . . .
F5_1 F 0.6520(4) 1.5057(3) 0.0024(2) 0.0682(15) Uani 1 1 d D U . . .
F6_1 F 0.5464(4) 1.5489(3) -0.0539(2) 0.0658(14) Uani 1 1 d D U . . .
C4_1 C 0.5909(5) 1.3993(4) -0.0797(3) 0.0367(15) Uani 1 1 d D U . . .
F7_1 F 0.4931(3) 1.4140(3) -0.05516(18) 0.0534(12) Uani 1 1 d D U . . .
F8_1 F 0.5920(3) 1.4508(3) -0.12812(16) 0.0497(11) Uani 1 1 d D U . . .
F9_1 F 0.6281(4) 1.3254(3) -0.08975(17) 0.0503(11) Uani 1 1 d D U . . .
O1_2 O 0.7427(8) 1.1873(7) 0.0622(5) 0.027(3) Uani 0.823(8) 1 d D U P A 1
C1_2 C 0.8231(6) 1.1319(5) 0.0375(3) 0.0258(17) Uani 0.823(8) 1 d D U P A 1
C2_2 C 0.8996(6) 1.1704(5) -0.0039(3) 0.0335(18) Uani 0.823(8) 1 d D U P A 1
F1_2 F 0.9095(11) 1.2266(5) 0.0163(6) 0.0512(19) Uani 0.823(8) 1 d D U P A 1
F2_2 F 0.9942(5) 1.1163(4) -0.0148(3) 0.0419(17) Uani 0.823(8) 1 d D U P A 1
F3_2 F 0.8683(5) 1.2056(4) -0.0515(2) 0.0466(16) Uani 0.823(8) 1 d D U P A 1
C3_2 C 0.7872(6) 1.0895(5) 0.0067(3) 0.0380(19) Uani 0.823(8) 1 d D U P A 1
F4_2 F 0.7430(5) 1.0382(4) 0.0418(3) 0.0571(19) Uani 0.823(8) 1 d D U P A 1
F5_2 F 0.7181(8) 1.1438(8) -0.0231(5) 0.053(2) Uani 0.823(8) 1 d D U P A 1
F6_2 F 0.8640(6) 1.0446(4) -0.0267(4) 0.0433(18) Uani 0.823(8) 1 d D U P A 1
C4_2 C 0.8804(7) 1.0676(5) 0.0829(3) 0.042(2) Uani 0.823(8) 1 d D U P A 1
F7_2 F 0.8139(11) 1.0468(8) 0.1254(3) 0.061(2) Uani 0.823(8) 1 d D U P A 1
F8_2 F 0.9460(6) 0.9998(5) 0.0653(4) 0.055(2) Uani 0.823(8) 1 d D U P A 1
F9_2 F 0.9351(6) 1.0967(5) 0.1005(3) 0.060(2) Uani 0.823(8) 1 d D U P A 1
O1_4 O 0.5944(14) 1.3143(11) 0.1112(6) 0.029(3) Uani 0.750(8) 1 d D U P A 1
C1_4 C 0.6255(7) 1.3223(6) 0.1538(5) 0.030(2) Uani 0.750(8) 1 d D U P A 1
C2_4 C 0.5306(7) 1.3799(6) 0.1858(4) 0.045(2) Uani 0.750(8) 1 d D U P A 1
F1_4 F 0.4668(5) 1.3403(6) 0.2158(3) 0.068(2) Uani 0.750(8) 1 d D U P A 1
F2_4 F 0.5580(17) 1.4081(11) 0.2206(5) 0.053(3) Uani 0.750(8) 1 d D U P A 1
F3_4 F 0.4800(8) 1.4442(8) 0.1526(7) 0.068(3) Uani 0.750(8) 1 d D U P A 1
C3_4 C 0.7118(8) 1.3596(6) 0.1342(4) 0.039(2) Uani 0.750(8) 1 d D U P A 1
F4_4 F 0.7826(10) 1.3245(7) 0.0940(4) 0.053(3) Uani 0.750(8) 1 d D U P A 1
F5_4 F 0.6767(7) 1.4379(4) 0.1140(3) 0.061(2) Uani 0.750(8) 1 d D U P A 1
F6_4 F 0.7625(15) 1.3474(10) 0.1741(7) 0.043(2) Uani 0.750(8) 1 d D U P A 1
C4_4 C 0.6643(8) 1.2392(6) 0.1925(3) 0.036(2) Uani 0.750(8) 1 d D U P A 1
F7_4 F 0.7619(5) 1.1976(4) 0.1730(2) 0.0520(18) Uani 0.750(8) 1 d D U P A 1
F8_4 F 0.6620(13) 1.2471(12) 0.2428(6) 0.052(3) Uani 0.750(8) 1 d D U P A 1
F9_4 F 0.6067(9) 1.1951(7) 0.1971(6) 0.058(3) Uani 0.750(8) 1 d D U P A 1
O1_5 O 0.9282(3) 0.5908(3) 0.13731(16) 0.0284(9) Uani 1 1 d D U . . .
C1_5 C 0.8803(5) 0.5410(4) 0.1736(2) 0.0298(13) Uani 1 1 d D U . . .
C2_5 C 0.9406(5) 0.4508(4) 0.1687(2) 0.0310(13) Uani 1 1 d D U . . .
F1_5 F 1.0414(3) 0.4352(3) 0.16008(18) 0.0456(10) Uani 1 1 d D U . . .
F2_5 F 0.9172(3) 0.3990(2) 0.21414(16) 0.0455(10) Uani 1 1 d D U . . .
F3_5 F 0.9217(3) 0.4328(2) 0.12727(15) 0.0389(9) Uani 1 1 d D U . . .
C3_5 C 0.7705(5) 0.5643(4) 0.1634(3) 0.0360(15) Uani 1 1 d D U . . .
F4_5 F 0.7105(3) 0.6350(3) 0.17849(19) 0.0525(12) Uani 1 1 d D U . . .
F5_5 F 0.7698(3) 0.5736(3) 0.11116(16) 0.0444(10) Uani 1 1 d D U . . .
F6_5 F 0.7260(3) 0.5094(2) 0.19171(18) 0.0461(10) Uani 1 1 d D U . . .
C4_5 C 0.8769(6) 0.5505(4) 0.2322(3) 0.0433(17) Uani 1 1 d D U . . .
F7_5 F 0.8489(4) 0.6289(3) 0.23336(16) 0.0560(12) Uani 1 1 d D U . . .
F8_5 F 0.8074(4) 0.5225(3) 0.26976(16) 0.0565(12) Uani 1 1 d D U . . .
F9_5 F 0.9675(4) 0.5124(3) 0.24723(17) 0.0544(12) Uani 1 1 d D U . . .
O1_6 O 1.0523(3) 0.6730(3) 0.06485(17) 0.0269(9) Uani 1 1 d D U . . .
C1_6 C 1.1340(5) 0.6674(4) 0.0844(2) 0.0318(14) Uani 1 1 d D U . . .
C2_6 C 1.1692(5) 0.7391(4) 0.0498(3) 0.0420(17) Uani 1 1 d D U . . .
F1_6 F 1.1057(4) 0.8096(3) 0.06349(19) 0.0522(11) Uani 1 1 d D U . . .
F2_6 F 1.2640(3) 0.7286(3) 0.0550(2) 0.0612(13) Uani 1 1 d D U . . .
F3_6 F 1.1732(3) 0.7457(3) -0.00371(17) 0.0492(11) Uani 1 1 d D U . . .
C3_6 C 1.2215(5) 0.5854(4) 0.0784(3) 0.0432(17) Uani 1 1 d D U . . .
F4_6 F 1.1851(3) 0.5248(2) 0.09494(19) 0.0472(10) Uani 1 1 d D U . . .
F5_6 F 1.2694(3) 0.5849(3) 0.0265(2) 0.0543(11) Uani 1 1 d D U . . .
F6_6 F 1.2932(4) 0.5705(3) 0.1078(2) 0.0657(14) Uani 1 1 d D U . . .
C4_6 C 1.1021(6) 0.6760(5) 0.1451(3) 0.0438(17) Uani 1 1 d D U . . .
F7_6 F 1.0987(4) 0.6055(3) 0.17828(17) 0.0565(12) Uani 1 1 d D U . . .
F8_6 F 1.1685(4) 0.6970(3) 0.1606(2) 0.0638(14) Uani 1 1 d D U . . .
F9_6 F 1.0093(4) 0.7308(3) 0.15486(18) 0.0541(11) Uani 1 1 d D U . . .
O1_7 O 0.2482(3) 0.2594(3) 0.80579(17) 0.0350(11) Uani 1 1 d D U . . .
C1_7 C 0.1837(5) 0.2292(4) 0.8465(2) 0.0308(13) Uani 1 1 d D U . . .
C2_7 C 0.2440(5) 0.1764(4) 0.8929(3) 0.0412(16) Uani 1 1 d D U . . .
F1_7 F 0.2549(4) 0.2217(3) 0.92167(18) 0.0590(13) Uani 1 1 d D U . . .
F2_7 F 0.1985(4) 0.1259(3) 0.92795(17) 0.0549(12) Uani 1 1 d D U . . .
F3_7 F 0.3375(3) 0.1312(3) 0.87274(18) 0.0561(12) Uani 1 1 d D U . . .
C3_7 C 0.1451(6) 0.1771(4) 0.8256(3) 0.0462(18) Uani 1 1 d D U . . .
F4_7 F 0.1170(4) 0.2145(3) 0.77734(17) 0.0530(12) Uani 1 1 d D U . . .
F5_7 F 0.2195(4) 0.1063(3) 0.8187(2) 0.0658(14) Uani 1 1 d D U . . .
F6_7 F 0.0651(4) 0.1608(3) 0.86019(19) 0.0636(14) Uani 1 1 d D U . . .
C4_7 C 0.0902(5) 0.2992(4) 0.8691(3) 0.0427(16) Uani 1 1 d D U . . .
F7_7 F 0.0180(3) 0.3291(3) 0.83774(18) 0.0524(11) Uani 1 1 d D U . . .
F8_7 F 0.0474(4) 0.2736(3) 0.92017(18) 0.0664(14) Uani 1 1 d D U . . .
F9_7 F 0.1188(4) 0.3590(3) 0.8698(2) 0.0598(13) Uani 1 1 d D U . . .
O1_8 O 0.2960(5) 0.2795(3) 0.6918(2) 0.0652(18) Uani 1 1 d D U . . .
C1_8 C 0.3639(5) 0.2288(4) 0.6584(2) 0.0388(15) Uani 1 1 d D U . . .
C2_8 C 0.3959(5) 0.2786(4) 0.6018(2) 0.0363(15) Uani 1 1 d D U . . .
F1_8 F 0.3170(3) 0.3159(3) 0.57556(16) 0.0448(10) Uani 1 1 d D U . . .
F2_8 F 0.4717(3) 0.2320(3) 0.56964(16) 0.0480(11) Uani 1 1 d D U . . .
F3_8 F 0.4247(4) 0.3355(3) 0.60762(18) 0.0604(13) Uani 1 1 d D U . . .
C3_8 C 0.4611(6) 0.1702(5) 0.6813(3) 0.0499(19) Uani 1 1 d D U . . .
F4_8 F 0.4384(5) 0.1430(3) 0.73518(18) 0.0684(14) Uani 1 1 d D U . . .
F5_8 F 0.5286(5) 0.2063(4) 0.6738(2) 0.0783(17) Uani 1 1 d D U . . .
F6_8 F 0.5079(3) 0.1042(3) 0.65750(19) 0.0545(11) Uani 1 1 d D U . . .
C4_8 C 0.3047(6) 0.1781(4) 0.6514(3) 0.0497(19) Uani 1 1 d D U . . .
F7_8 F 0.2977(4) 0.1209(3) 0.6961(2) 0.0613(13) Uani 1 1 d D U . . .
F8_8 F 0.3462(4) 0.1435(3) 0.6088(2) 0.0594(13) Uani 1 1 d D U . . .
F9_8 F 0.2075(4) 0.2239(3) 0.6442(2) 0.0703(15) Uani 1 1 d D U . . .
O1_9 O 0.3559(5) 0.3621(4) 0.7443(3) 0.0634(18) Uani 1 1 d D U . . .
C1_9 C 0.4130(5) 0.3809(4) 0.7685(3) 0.0356(15) Uani 1 1 d D U . . .
C2_9 C 0.5003(6) 0.3972(5) 0.7219(3) 0.058(2) Uani 1 1 d D U . . .
F1_9 F 0.5702(4) 0.3290(4) 0.7074(2) 0.0833(17) Uani 1 1 d D U . . .
F2_9 F 0.5512(4) 0.4336(4) 0.7346(3) 0.091(2) Uani 1 1 d D U . . .
F3_9 F 0.4637(4) 0.4442(3) 0.6768(2) 0.0666(14) Uani 1 1 d D U . . .
C3_9 C 0.3526(8) 0.4568(6) 0.7926(4) 0.075(3) Uani 1 1 d D U . . .
F4_9 F 0.2617(5) 0.4517(5) 0.8206(3) 0.117(3) Uani 1 1 d D U . . .
F5_9 F 0.3368(5) 0.5239(3) 0.7530(3) 0.0821(17) Uani 1 1 d D U . . .
F6_9 F 0.4019(7) 0.4647(4) 0.8263(3) 0.123(3) Uani 1 1 d D U . . .
C4_9 C 0.4601(6) 0.3086(5) 0.8126(3) 0.0466(18) Uani 1 1 d D U . . .
F7_9 F 0.3928(4) 0.3071(4) 0.85960(19) 0.0715(15) Uani 1 1 d D U . . .
F8_9 F 0.5449(3) 0.3117(3) 0.8227(2) 0.0600(13) Uani 1 1 d D U . . .
F9_9 F 0.4887(4) 0.2384(3) 0.7975(2) 0.0657(14) Uani 1 1 d D U . . .
O1_10 O 1.3552(4) -0.3218(3) 0.32571(18) 0.0398(12) Uani 1 1 d D U . . .
C1_10 C 1.4023(5) -0.3106(4) 0.2725(2) 0.0335(14) Uani 1 1 d D U . . .
C2_10 C 1.4420(5) -0.3880(4) 0.2483(3) 0.0377(15) Uani 1 1 d D U . . .
F1_10 F 1.3655(4) -0.4016(3) 0.23693(19) 0.0566(12) Uani 1 1 d D U . . .
F2_10 F 1.5117(3) -0.3851(3) 0.20281(16) 0.0486(11) Uani 1 1 d D U . . .
F3_10 F 1.4837(4) -0.4525(2) 0.28465(17) 0.0510(11) Uani 1 1 d D U . . .
C3_10 C 1.4921(6) -0.2824(5) 0.2682(3) 0.0521(19) Uani 1 1 d D U . . .
F4_10 F 1.4669(4) -0.2289(3) 0.2988(2) 0.0791(18) Uani 1 1 d D U . . .
F5_10 F 1.5723(4) -0.3458(3) 0.2849(2) 0.0649(13) Uani 1 1 d D U . . .
F6_10 F 1.5232(4) -0.2483(3) 0.2166(2) 0.0704(15) Uani 1 1 d D U . . .
C4_10 C 1.3235(7) -0.2428(5) 0.2384(3) 0.064(2) Uani 1 1 d D U . . .
F7_10 F 1.3096(5) -0.1703(3) 0.2467(2) 0.0853(19) Uani 1 1 d D U . . .
F8_10 F 1.3544(5) -0.2418(4) 0.18499(19) 0.093(2) Uani 1 1 d D U . . .
F9_10 F 1.2326(4) -0.2535(4) 0.2531(3) 0.0886(18) Uani 1 1 d D U . . .
O1_11 O 0.1473(7) 0.4060(4) 0.7411(3) 0.0305(19) Uani 0.834(8) 1 d D U P B 1
C1_11 C 0.0883(6) 0.4691(5) 0.7080(3) 0.0340(19) Uani 0.834(8) 1 d D U P B 1
C2_11 C 0.0441(6) 0.4376(5) 0.6729(4) 0.044(2) Uani 0.834(8) 1 d D U P B 1
F1_11 F 0.0164(7) 0.3752(4) 0.7027(4) 0.058(2) Uani 0.834(8) 1 d D U P B 1
F2_11 F -0.0377(6) 0.4953(4) 0.6534(3) 0.059(2) Uani 0.834(8) 1 d D U P B 1
F3_11 F 0.1146(6) 0.4125(4) 0.6300(3) 0.060(2) Uani 0.834(8) 1 d D U P B 1
C3_11 C 0.1516(7) 0.5206(5) 0.6697(4) 0.048(2) Uani 0.834(8) 1 d D U P B 1
F4_11 F 0.1665(6) 0.5657(5) 0.6972(4) 0.068(2) Uani 0.834(8) 1 d D U P B 1
F5_11 F 0.2433(6) 0.4745(10) 0.6476(5) 0.059(2) Uani 0.834(8) 1 d D U P B 1
F6_11 F 0.1057(13) 0.5720(5) 0.6287(4) 0.075(3) Uani 0.834(8) 1 d D U P B 1
C4_11 C -0.0021(6) 0.5199(5) 0.7453(3) 0.043(2) Uani 0.834(8) 1 d D U P B 1
F7_11 F 0.0294(6) 0.5310(5) 0.7857(3) 0.063(2) Uani 0.834(8) 1 d D U P B 1
F8_11 F -0.0508(5) 0.5941(4) 0.7185(3) 0.0624(18) Uani 0.834(8) 1 d D U P B 1
F9_11 F -0.0711(6) 0.4846(5) 0.7691(3) 0.056(2) Uani 0.834(8) 1 d D U P B 1
O1_13 O 1.0521(3) -0.1398(3) 0.73363(17) 0.0300(10) Uani 1 1 d D U . . .
C1_13 C 1.1185(5) -0.1843(4) 0.7684(2) 0.0296(13) Uani 1 1 d D U . . .
C2_13 C 1.0663(6) -0.1739(4) 0.8283(3) 0.0427(16) Uani 1 1 d D U . . .
F1_13 F 1.0646(4) -0.1053(3) 0.83748(18) 0.0566(12) Uani 1 1 d D U . . .
F2_13 F 1.1172(4) -0.2343(3) 0.86506(18) 0.0626(13) Uani 1 1 d D U . . .
F3_13 F 0.9713(3) -0.1734(3) 0.83859(18) 0.0570(12) Uani 1 1 d D U . . .
C3_13 C 1.1518(6) -0.2748(4) 0.7645(3) 0.0494(18) Uani 1 1 d D U . . .
F4_13 F 1.1707(5) -0.2815(3) 0.7132(2) 0.0747(16) Uani 1 1 d D U . . .
F5_13 F 1.0773(4) -0.3046(3) 0.7915(2) 0.0670(14) Uani 1 1 d D U . . .
F6_13 F 1.2355(4) -0.3202(3) 0.7858(2) 0.0709(15) Uani 1 1 d D U . . .
C4_13 C 1.2151(6) -0.1594(4) 0.7525(3) 0.0490(18) Uani 1 1 d D U . . .
F7_13 F 1.2747(4) -0.1844(4) 0.7076(2) 0.0743(15) Uani 1 1 d D U . . .
F8_13 F 1.2714(4) -0.1895(3) 0.7919(2) 0.0728(16) Uani 1 1 d D U . . .
F9_13 F 1.1879(4) -0.0786(3) 0.7424(2) 0.0572(12) Uani 1 1 d D U . . .
O1_14 O 0.8850(4) -0.0581(3) 0.68062(19) 0.0339(11) Uani 1 1 d D U . . .
C1_14 C 0.8234(5) -0.1000(4) 0.6844(3) 0.0401(16) Uani 1 1 d D U . . .
C2_14 C 0.8870(6) -0.1928(5) 0.6899(3) 0.0522(19) Uani 1 1 d D U . . .
F1_14 F 0.9044(4) -0.2269(3) 0.7401(2) 0.0620(13) Uani 1 1 d D U . . .
F2_14 F 0.8347(4) -0.2318(3) 0.6782(3) 0.0749(16) Uani 1 1 d D U . . .
F3_14 F 0.9752(4) -0.2057(3) 0.6555(2) 0.0632(13) Uani 1 1 d D U . . .
C3_14 C 0.7755(6) -0.0690(5) 0.6323(3) 0.053(2) Uani 1 1 d D U . . .
F4_14 F 0.7445(4) 0.0117(3) 0.6191(2) 0.0627(13) Uani 1 1 d D U . . .
F5_14 F 0.8446(4) -0.0975(4) 0.5899(2) 0.0706(15) Uani 1 1 d D U . . .
F6_14 F 0.6938(4) -0.0895(4) 0.6385(2) 0.0798(18) Uani 1 1 d D U . . .
C4_14 C 0.7364(6) -0.0871(5) 0.7351(3) 0.0498(19) Uani 1 1 d D U . . .
F7_14 F 0.6659(3) -0.0132(3) 0.7272(2) 0.0608(13) Uani 1 1 d D U . . .
F8_14 F 0.6883(4) -0.1418(3) 0.7485(2) 0.0667(14) Uani 1 1 d D U . . .
F9_14 F 0.7741(3) -0.0947(3) 0.77911(17) 0.0540(12) Uani 1 1 d D U . . .
O1_15 O 0.6867(8) -0.0979(7) 0.3628(4) 0.023(2) Uani 0.470(6) 1 d D U P C 1
C1_15 C 0.7318(14) -0.1141(9) 0.3116(6) 0.029(3) Uani 0.470(6) 1 d D U P C 1
C2_15 C 0.8405(15) -0.1717(11) 0.3217(8) 0.036(4) Uani 0.470(6) 1 d D U P C 1
F1_15 F 0.907(3) -0.133(2) 0.3081(15) 0.039(4) Uani 0.470(6) 1 d D U P C 1
F2_15 F 0.8780(10) -0.2338(7) 0.2955(5) 0.047(3) Uani 0.470(6) 1 d D U P C 1
F3_15 F 0.8291(16) -0.2029(11) 0.3754(5) 0.044(4) Uani 0.470(6) 1 d D U P C 1
C3_15 C 0.6801(17) -0.1628(11) 0.2955(7) 0.037(4) Uani 0.470(6) 1 d D U P C 1
F4_15 F 0.5786(17) -0.1289(19) 0.3061(15) 0.038(4) Uani 0.470(6) 1 d D U P C 1
F5_15 F 0.7039(9) -0.2387(6) 0.3243(5) 0.041(2) Uani 0.470(6) 1 d D U P C 1
F6_15 F 0.7077(11) -0.1652(8) 0.2423(5) 0.047(3) Uani 0.470(6) 1 d D U P C 1
C4_15 C 0.7282(10) -0.0362(8) 0.2678(5) 0.033(2) Uani 0.470(6) 1 d D U P C 1
F7_15 F 0.6362(7) -0.0002(6) 0.2528(4) 0.036(2) Uani 0.470(6) 1 d D U P C 1
F8_15 F 0.7994(7) -0.0504(7) 0.2228(4) 0.049(3) Uani 0.470(6) 1 d D U P C 1
F9_15 F 0.7428(7) 0.0177(5) 0.2876(4) 0.0447(14) Uani 0.470(6) 1 d D U P C 1
O1_16 O 1.2183(4) -0.3249(3) 0.4259(2) 0.0465(13) Uani 1 1 d D U . . .
C1_16 C 1.1650(5) -0.2519(4) 0.4387(3) 0.0399(15) Uani 1 1 d D U . . .
C2_16 C 1.2316(6) -0.1965(5) 0.4190(4) 0.057(2) Uani 1 1 d D U . . .
F1_16 F 1.3270(4) -0.2380(3) 0.4239(2) 0.0637(13) Uani 1 1 d D U . . .
F2_16 F 1.1966(4) -0.1369(4) 0.4476(3) 0.0832(18) Uani 1 1 d D U . . .
F3_16 F 1.2304(5) -0.1606(3) 0.3652(2) 0.0718(15) Uani 1 1 d D U . . .
C3_16 C 1.0701(6) -0.2118(5) 0.4113(4) 0.064(2) Uani 1 1 d D U . . .
F4_16 F 0.9977(4) -0.2472(3) 0.4407(3) 0.0776(16) Uani 1 1 d D U . . .
F5_16 F 1.0948(5) -0.2238(3) 0.3591(2) 0.0756(16) Uani 1 1 d D U . . .
F6_16 F 1.0284(4) -0.1323(3) 0.4082(3) 0.0856(19) Uani 1 1 d D U . . .
C4_16 C 1.1326(7) -0.2614(7) 0.5020(4) 0.081(3) Uani 1 1 d D U . . .
F7_16 F 1.0995(5) -0.3261(5) 0.5212(2) 0.102(2) Uani 1 1 d D U . . .
F8_16 F 1.0554(5) -0.1955(5) 0.5162(3) 0.116(3) Uani 1 1 d D U . . .
F9_16 F 1.2123(5) -0.2720(5) 0.5236(2) 0.111(3) Uani 1 1 d D U . . .
O1_17 O 0.4848(10) 0.0141(8) 0.3683(6) 0.027(3) Uani 0.614(8) 1 d D U P C 1
C1_17 C 0.4003(9) 0.0792(7) 0.3596(4) 0.031(3) Uani 0.614(8) 1 d D U P C 1
C2_17 C 0.3560(7) 0.0703(6) 0.3149(4) 0.034(2) Uani 0.614(8) 1 d D U P C 1
F1_17 F 0.4086(9) 0.0901(9) 0.2647(5) 0.075(4) Uani 0.614(8) 1 d D U P C 1
F2_17 F 0.2593(12) 0.1213(12) 0.3112(7) 0.056(4) Uani 0.614(8) 1 d D U P C 1
F3_17 F 0.3565(11) -0.0022(6) 0.3204(5) 0.066(3) Uani 0.614(8) 1 d D U P C 1
C3_17 C 0.3184(8) 0.0833(9) 0.4132(4) 0.058(3) Uani 0.614(8) 1 d D U P C 1
F4_17 F 0.3640(7) 0.0647(8) 0.4562(3) 0.069(3) Uani 0.614(8) 1 d D U P C 1
F5_17 F 0.2794(9) 0.0227(9) 0.4223(5) 0.084(4) Uani 0.614(8) 1 d D U P C 1
F6_17 F 0.2430(7) 0.1500(9) 0.4132(5) 0.097(4) Uani 0.614(8) 1 d D U P C 1
C4_17 C 0.4234(9) 0.1588(7) 0.3427(5) 0.055(3) Uani 0.614(8) 1 d D U P C 1
F7_17 F 0.4340(17) 0.1811(14) 0.3862(8) 0.085(4) Uani 0.614(8) 1 d D U P C 1
F8_17 F 0.3467(9) 0.2204(5) 0.3195(6) 0.095(4) Uani 0.614(8) 1 d D U P C 1
F9_17 F 0.5099(8) 0.1528(7) 0.3099(4) 0.077(3) Uani 0.614(8) 1 d D U P C 1
O1_19 O 1.0385(18) 0.0111(19) 0.6573(8) 0.022(4) Uani 0.579(8) 1 d D U P D 1
C1_19 C 1.0824(11) 0.0236(8) 0.6041(8) 0.031(3) Uani 0.579(8) 1 d D U P D 1
C2_19 C 1.1593(11) 0.0664(8) 0.5998(6) 0.048(3) Uani 0.579(8) 1 d D U P D 1
F1_19 F 1.1100(8) 0.1427(5) 0.6053(4) 0.066(3) Uani 0.579(8) 1 d D U P D 1
F2_19 F 1.226(2) 0.0668(18) 0.5529(8) 0.075(5) Uani 0.579(8) 1 d D U P D 1
F3_19 F 1.2144(11) 0.0290(8) 0.6403(6) 0.063(4) Uani 0.579(8) 1 d D U P D 1
C3_19 C 1.1401(10) -0.0569(8) 0.5828(6) 0.047(3) Uani 0.579(8) 1 d D U P D 1
F4_19 F 1.0845(9) -0.1046(8) 0.6003(6) 0.061(3) Uani 0.579(8) 1 d D U P D 1
F5_19 F 1.2282(7) -0.0959(6) 0.6023(4) 0.067(3) Uani 0.579(8) 1 d D U P D 1
F6_19 F 1.163(2) -0.043(2) 0.5284(7) 0.065(5) Uani 0.579(8) 1 d D U P D 1
C4_19 C 1.0023(10) 0.0807(9) 0.5677(6) 0.046(3) Uani 0.579(8) 1 d D U P D 1
F7_19 F 0.9517(7) 0.0402(7) 0.5580(3) 0.064(3) Uani 0.579(8) 1 d D U P D 1
F8_19 F 1.047(2) 0.114(2) 0.5197(7) 0.076(5) Uani 0.579(8) 1 d D U P D 1
F9_19 F 0.9340(8) 0.1395(6) 0.5934(5) 0.058(3) Uani 0.579(8) 1 d D U P D 1
O1_20 O 0.9165(3) 0.0083(3) 0.76029(17) 0.0291(10) Uani 1 1 d D U . . .
C1_20 C 0.8704(5) 0.0822(4) 0.7739(2) 0.0356(15) Uani 1 1 d D U . . .
C2_20 C 0.8454(7) 0.0692(5) 0.8375(3) 0.062(2) Uani 1 1 d D U . . .
F1_20 F 0.9301(4) 0.0494(4) 0.8578(2) 0.0782(17) Uani 1 1 d D U . . .
F2_20 F 0.7751(5) 0.1350(4) 0.8556(2) 0.091(2) Uani 1 1 d D U . . .
F3_20 F 0.8060(4) 0.0100(3) 0.85813(19) 0.0759(16) Uani 1 1 d D U . . .
C3_20 C 0.7715(6) 0.1299(4) 0.7506(3) 0.0478(18) Uani 1 1 d D U . . .
F4_20 F 0.7871(4) 0.1243(3) 0.69861(17) 0.0488(11) Uani 1 1 d D U . . .
F5_20 F 0.6963(3) 0.1002(3) 0.7792(2) 0.0643(13) Uani 1 1 d D U . . .
F6_20 F 0.7380(4) 0.2097(3) 0.7515(2) 0.0553(12) Uani 1 1 d D U . . .
C4_20 C 0.9449(6) 0.1323(5) 0.7533(3) 0.0497(18) Uani 1 1 d D U . . .
F7_20 F 0.9433(4) 0.1672(3) 0.70055(19) 0.0577(12) Uani 1 1 d D U . . .
F8_20 F 0.9165(4) 0.1919(3) 0.7815(2) 0.0722(16) Uani 1 1 d D U . . .
F9_20 F 1.0393(3) 0.0854(3) 0.7587(2) 0.0584(13) Uani 1 1 d D U . . .
O1_21 O 0.5981(8) -0.1198(7) 0.4457(4) 0.026(2) Uani 0.484(5) 1 d D U P C 1
C1_21 C 0.5524(11) -0.1611(8) 0.4894(6) 0.030(3) Uani 0.484(5) 1 d D U P C 1
C2_21 C 0.6222(11) -0.2521(8) 0.4999(6) 0.045(3) Uani 0.484(5) 1 d D U P C 1
F1_21 F 0.6179(9) -0.2898(6) 0.4639(4) 0.062(3) Uani 0.484(5) 1 d D U P C 1
F2_21 F 0.5954(10) -0.2908(7) 0.5501(4) 0.054(3) Uani 0.484(5) 1 d D U P C 1
F3_21 F 0.7178(8) -0.2560(7) 0.4948(4) 0.059(3) Uani 0.484(5) 1 d D U P C 1
C3_21 C 0.5255(13) -0.1262(9) 0.5406(6) 0.047(4) Uani 0.484(5) 1 d D U P C 1
F4_21 F 0.4870(8) -0.0457(6) 0.5301(4) 0.0598(18) Uani 0.484(5) 1 d D U P C 1
F5_21 F 0.6126(15) -0.1465(18) 0.5602(8) 0.065(5) Uani 0.484(5) 1 d D U P C 1
F6_21 F 0.4573(10) -0.1509(8) 0.5822(4) 0.065(3) Uani 0.484(5) 1 d D U P C 1
C4_21 C 0.4647(13) -0.1750(10) 0.4744(8) 0.042(4) Uani 0.484(5) 1 d D U P C 1
F7_21 F 0.3750(9) -0.1291(8) 0.4956(6) 0.057(3) Uani 0.484(5) 1 d D U P C 1
F8_21 F 0.4753(10) -0.2542(7) 0.4959(4) 0.055(3) Uani 0.484(5) 1 d D U P C 1
F9_21 F 0.476(3) -0.162(2) 0.4205(8) 0.062(4) Uani 0.484(5) 1 d D U P C 1
O1_22 O 0.6212(17) 0.0447(14) 0.4107(9) 0.030(3) Uani 0.626(7) 1 d D U P C 1
C1_22 C 0.6750(9) 0.0632(7) 0.4376(5) 0.038(3) Uani 0.626(7) 1 d D U P C 1
C2_22 C 0.7849(8) 0.0019(7) 0.4373(5) 0.051(3) Uani 0.626(7) 1 d D U P C 1
F1_22 F 0.8403(10) 0.0126(10) 0.3876(4) 0.087(4) Uani 0.626(7) 1 d D U P C 1
F2_22 F 0.8348(10) 0.0059(9) 0.4718(7) 0.054(4) Uani 0.626(7) 1 d D U P C 1
F3_22 F 0.7885(8) -0.0735(6) 0.4466(5) 0.062(3) Uani 0.626(7) 1 d D U P C 1
C3_22 C 0.6178(10) 0.0684(8) 0.4968(5) 0.060(3) Uani 0.626(7) 1 d D U P C 1
F4_22 F 0.5187(6) 0.0966(7) 0.5014(4) 0.078(3) Uani 0.626(7) 1 d D U P C 1
F5_22 F 0.6463(9) -0.0115(6) 0.5266(3) 0.076(3) Uani 0.626(7) 1 d D U P C 1
F6_22 F 0.6469(8) 0.1085(6) 0.5208(4) 0.073(3) Uani 0.626(7) 1 d D U P C 1
C4_22 C 0.6785(10) 0.1497(8) 0.4083(5) 0.069(4) Uani 0.626(7) 1 d D U P C 1
F7_22 F 0.5837(10) 0.2062(7) 0.4246(6) 0.091(3) Uani 0.626(7) 1 d D U P C 1
F8_22 F 0.7458(9) 0.1682(6) 0.4242(5) 0.093(4) Uani 0.626(7) 1 d D U P C 1
F9_22 F 0.6964(8) 0.1590(7) 0.3552(4) 0.083(3) Uani 0.626(7) 1 d D U P C 1
O1_23 O 1.4037(5) -0.4525(5) 0.4148(3) 0.089(2) Uani 1 1 d D U . . .
C1_23 C 1.4741(5) -0.4859(4) 0.4475(2) 0.0348(14) Uani 1 1 d D U . . .
C2_23 C 1.4250(8) -0.4690(5) 0.5054(3) 0.068(2) Uani 1 1 d D U . . .
F1_23 F 1.4159(8) -0.3945(4) 0.5072(2) 0.130(3) Uani 1 1 d D U . . .
F2_23 F 1.4800(6) -0.5196(4) 0.5425(2) 0.0886(19) Uani 1 1 d D U . . .
F3_23 F 1.3310(5) -0.4755(4) 0.5204(2) 0.097(2) Uani 1 1 d D U . . .
C3_23 C 1.5105(6) -0.5791(5) 0.4495(3) 0.0496(18) Uani 1 1 d D U . . .
F4_23 F 1.5265(5) -0.5933(4) 0.4007(2) 0.090(2) Uani 1 1 d D U . . .
F5_23 F 1.4428(4) -0.6115(3) 0.48203(19) 0.0707(15) Uani 1 1 d D U . . .
F6_23 F 1.5980(5) -0.6177(4) 0.4688(3) 0.101(2) Uani 1 1 d D U . . .
C4_23 C 1.5639(7) -0.4564(5) 0.4233(3) 0.058(2) Uani 1 1 d D U . . .
F7_23 F 1.6226(4) -0.4867(3) 0.3796(2) 0.0697(15) Uani 1 1 d D U . . .
F8_23 F 1.6238(6) -0.4749(5) 0.4586(3) 0.117(3) Uani 1 1 d D U . . .
F9_23 F 1.5263(6) -0.3744(3) 0.4081(2) 0.096(2) Uani 1 1 d D U . . .
C1_24 C 0.8363(11) 0.4837(10) 0.5456(7) 0.049(3) Uani 0.758(15) 1 d D U P E 1
C2_24 C 0.9124(10) 0.4162(11) 0.5661(8) 0.053(4) Uani 0.758(15) 1 d D U P E 1
C3_24 C 0.8887(11) 0.3532(11) 0.6037(9) 0.055(3) Uani 0.758(15) 1 d D U P E 1
H3_24 H 0.941747 0.305966 0.617050 0.066 Uiso 0.758(15) 1 calc R U P E 1
C4_24 C 0.7878(12) 0.3593(10) 0.6217(9) 0.057(4) Uani 0.758(15) 1 d D U P E 1
H4_24 H 0.770488 0.317216 0.648924 0.069 Uiso 0.758(15) 1 calc R U P E 1
C5_24 C 0.7108(12) 0.4267(12) 0.6004(10) 0.066(5) Uani 0.758(15) 1 d D U P E 1
H5_24 H 0.641082 0.429626 0.611287 0.080 Uiso 0.758(15) 1 calc R U P E 1
C6_24 C 0.7367(12) 0.4891(10) 0.5633(7) 0.062(4) Uani 0.758(15) 1 d D U P E 1
H6_24 H 0.684114 0.536640 0.549880 0.075 Uiso 0.758(15) 1 calc R U P E 1
F1_24 F 0.8618(15) 0.5454(9) 0.5099(6) 0.075(3) Uani 0.758(15) 1 d D U P E 1
F2_24 F 1.0094(6) 0.4155(6) 0.5494(3) 0.085(3) Uani 0.758(15) 1 d D U P E 1
O1_25 O 1.0046(3) 0.5529(3) 0.03398(16) 0.0265(9) Uani 1 1 d D U . . .
C1_25 C 1.0338(4) 0.5285(3) -0.0143(2) 0.0266(12) Uani 1 1 d D U . . .
C2_25 C 1.0487(5) 0.5973(4) -0.0633(2) 0.0332(14) Uani 1 1 d D U . . .
F1_25 F 0.9590(3) 0.6500(2) -0.07607(15) 0.0385(9) Uani 1 1 d D U . . .
F2_25 F 1.1071(3) 0.5700(2) -0.10847(15) 0.0442(10) Uani 1 1 d D U . . .
F3_25 F 1.0946(3) 0.6384(2) -0.04979(16) 0.0392(9) Uani 1 1 d D U . . .
C3_25 C 1.1374(5) 0.4562(4) -0.0135(2) 0.0285(13) Uani 1 1 d D U . . .
F4_25 F 1.1355(3) 0.4058(2) 0.03502(15) 0.0373(9) Uani 1 1 d D U . . .
F5_25 F 1.2142(3) 0.4836(2) -0.02043(17) 0.0411(9) Uani 1 1 d D U . . .
F6_25 F 1.1595(3) 0.4133(2) -0.05214(16) 0.0418(9) Uani 1 1 d D U . . .
C4_25 C 0.9509(5) 0.4995(4) -0.0227(3) 0.0323(14) Uani 1 1 d D U . . .
F7_25 F 0.9556(3) 0.4274(2) 0.00928(16) 0.0427(10) Uani 1 1 d D U . . .
F8_25 F 0.9638(3) 0.4928(2) -0.07448(15) 0.0395(9) Uani 1 1 d D U . . .
F9_25 F 0.8579(3) 0.5519(3) -0.00960(17) 0.0418(9) Uani 1 1 d D U . . .
C1_26 C 0.1568(6) 0.0769(6) 0.2283(4) 0.046(2) Uani 0.909(11) 1 d D U P F 1
C2_26 C 0.0921(7) 0.1550(6) 0.2154(4) 0.061(3) Uani 0.909(11) 1 d D U P F 1
C3_26 C -0.0123(8) 0.1734(7) 0.2271(5) 0.084(4) Uani 0.909(11) 1 d D U P F 1
H3_26 H -0.056810 0.227848 0.217997 0.101 Uiso 0.909(11) 1 calc R U P F 1
C4_26 C -0.0516(9) 0.1128(8) 0.2519(6) 0.080(4) Uani 0.909(11) 1 d D U P F 1
H4_26 H -0.123908 0.125240 0.259258 0.096 Uiso 0.909(11) 1 calc R U P F 1
C5_26 C 0.0092(9) 0.0366(7) 0.2661(6) 0.065(3) Uani 0.909(11) 1 d D U P F 1
H5_26 H -0.019630 -0.004527 0.284471 0.078 Uiso 0.909(11) 1 calc R U P F 1
C6_26 C 0.1156(9) 0.0173(6) 0.2540(4) 0.064(3) Uani 0.909(11) 1 d D U P F 1
H6_26 H 0.159453 -0.037270 0.263508 0.076 Uiso 0.909(11) 1 calc R U P F 1
F1_26 F 0.2567(4) 0.0600(6) 0.2160(3) 0.101(3) Uani 0.909(11) 1 d D U P F 1
F2_26 F 0.1336(8) 0.2124(6) 0.1903(4) 0.119(4) Uani 0.909(11) 1 d D U P F 1
C1_27 C 0.4100(9) -0.1634(6) 0.8820(4) 0.085(3) Uani 1 1 d D U . G 1
C2_27 C 0.5018(10) -0.1924(7) 0.8996(4) 0.097(4) Uani 1 1 d D U . G 1
C3_27 C 0.5644(13) -0.1430(10) 0.8827(6) 0.142(5) Uani 1 1 d D U . G 1
H3_27 H 0.627526 -0.160983 0.895188 0.170 Uiso 1 1 calc R U . G 1
C4_27 C 0.5342(12) -0.0723(10) 0.8496(6) 0.134(5) Uani 1 1 d D U . G 1
H4_27 H 0.576799 -0.039842 0.836328 0.160 Uiso 1 1 calc R U . G 1
C5_27 C 0.4389(12) -0.0457(9) 0.8343(5) 0.114(4) Uani 1 1 d D U . G 1
H5_27 H 0.416431 0.007448 0.812907 0.137 Uiso 1 1 calc R U . G 1
C6_27 C 0.3756(10) -0.0891(6) 0.8474(4) 0.091(3) Uani 1 1 d D U . G 1
H6_27 H 0.313138 -0.070410 0.834067 0.109 Uiso 1 1 calc R U . G 1
F1_27 F 0.3489(8) -0.2048(5) 0.8978(4) 0.145(4) Uani 1 1 d D U . G 1
F2_27 F 0.5396(11) -0.2617(6) 0.9311(4) 0.226(7) Uani 1 1 d D U . G 1
O1_28 O 0.862(3) 0.7057(12) 0.0379(17) 0.024(5) Uani 0.456(8) 1 d D U P H 2
C1_28 C 0.8002(12) 0.7841(11) 0.0266(6) 0.028(3) Uani 0.456(8) 1 d D U P H 2
C2_28 C 0.7327(9) 0.7892(7) -0.0132(5) 0.034(3) Uani 0.456(8) 1 d D U P H 2
F1_28 F 0.7871(9) 0.7894(8) -0.0643(4) 0.045(3) Uani 0.456(8) 1 d D U P H 2
F2_28 F 0.6510(7) 0.8571(6) -0.0156(5) 0.044(3) Uani 0.456(8) 1 d D U P H 2
F3_28 F 0.700(3) 0.7264(15) 0.0027(11) 0.051(4) Uani 0.456(8) 1 d D U P H 2
C3_28 C 0.7274(10) 0.8117(7) 0.0788(5) 0.038(3) Uani 0.456(8) 1 d D U P H 2
F4_28 F 0.7793(19) 0.7862(15) 0.1207(8) 0.046(4) Uani 0.456(8) 1 d D U P H 2
F5_28 F 0.653(2) 0.781(2) 0.0963(9) 0.052(4) Uani 0.456(8) 1 d D U P H 2
F6_28 F 0.6844(11) 0.8930(7) 0.0726(6) 0.048(3) Uani 0.456(8) 1 d D U P H 2
C4_28 C 0.8647(11) 0.8403(8) -0.0006(6) 0.029(3) Uani 0.456(8) 1 d D U P H 2
F7_28 F 0.9011(8) 0.8556(6) 0.0360(5) 0.041(2) Uani 0.456(8) 1 d D U P H 2
F8_28 F 0.812(3) 0.9114(12) -0.0282(14) 0.043(5) Uani 0.456(8) 1 d D U P H 2
F9_28 F 0.9458(17) 0.805(2) -0.0364(13) 0.041(4) Uani 0.456(8) 1 d D U P H 2
O1_29 O 0.860(2) 0.7070(11) 0.0434(15) 0.031(6) Uani 0.544(8) 1 d D U P H 1
C1_29 C 0.7988(10) 0.7860(9) 0.0374(5) 0.028(3) Uani 0.544(8) 1 d D U P H 1
C2_29 C 0.6882(8) 0.7890(7) 0.0401(5) 0.040(3) Uani 0.544(8) 1 d D U P H 1
F1_29 F 0.6461(18) 0.7681(17) 0.0918(8) 0.051(4) Uani 0.544(8) 1 d D U P H 1
F2_29 F 0.6281(7) 0.8636(6) 0.0195(5) 0.059(3) Uani 0.544(8) 1 d D U P H 1
F3_29 F 0.689(2) 0.7389(13) 0.0118(9) 0.054(4) Uani 0.544(8) 1 d D U P H 1
C3_29 C 0.8353(9) 0.8334(7) -0.0194(4) 0.035(3) Uani 0.544(8) 1 d D U P H 1
F4_29 F 0.9366(13) 0.8152(18) -0.0305(11) 0.038(3) Uani 0.544(8) 1 d D U P H 1
F5_29 F 0.8097(8) 0.8154(6) -0.0594(4) 0.044(2) Uani 0.544(8) 1 d D U P H 1
F6_29 F 0.791(2) 0.9137(10) -0.0227(12) 0.043(5) Uani 0.544(8) 1 d D U P H 1
C4_29 C 0.8006(9) 0.8254(7) 0.0828(5) 0.040(3) Uani 0.544(8) 1 d D U P H 1
F7_29 F 0.8823(6) 0.8476(5) 0.0721(4) 0.045(2) Uani 0.544(8) 1 d D U P H 1
F8_29 F 0.7169(9) 0.8913(7) 0.0893(5) 0.051(3) Uani 0.544(8) 1 d D U P H 1
F9_29 F 0.8021(16) 0.7730(12) 0.1312(6) 0.045(3) Uani 0.544(8) 1 d D U P H 1
O1_30 O 0.5369(3) 1.2603(3) 0.03849(16) 0.0255(9) Uani 1 1 d D U . . .
C1_30 C 0.4510(4) 1.2405(4) 0.0591(2) 0.0252(12) Uani 1 1 d D U . . .
C2_30 C 0.3705(5) 1.3000(4) 0.0965(3) 0.0337(14) Uani 1 1 d D U . . .
F1_30 F 0.3953(3) 1.2804(3) 0.14613(15) 0.0442(10) Uani 1 1 d D U . . .
F2_30 F 0.2760(3) 1.2968(3) 0.10437(17) 0.0464(10) Uani 1 1 d D U . . .
F3_30 F 0.3674(3) 1.3750(2) 0.07467(17) 0.0455(10) Uani 1 1 d D U . . .
C3_30 C 0.4048(5) 1.2465(4) 0.0100(3) 0.0346(15) Uani 1 1 d D U . . .
F4_30 F 0.4782(3) 1.2133(3) -0.03000(16) 0.0425(10) Uani 1 1 d D U . . .
F5_30 F 0.3582(3) 1.3230(2) -0.01190(15) 0.0386(9) Uani 1 1 d D U . . .
F6_30 F 0.3367(3) 1.2078(3) 0.02374(17) 0.0488(11) Uani 1 1 d D U . . .
C4_30 C 0.4774(5) 1.1525(4) 0.0929(3) 0.0379(15) Uani 1 1 d D U . . .
F7_30 F 0.5215(3) 1.0980(2) 0.05989(18) 0.0466(10) Uani 1 1 d D U . . .
F8_30 F 0.3946(3) 1.1369(3) 0.12416(18) 0.0503(11) Uani 1 1 d D U . . .
F9_30 F 0.5431(3) 1.1385(3) 0.12508(17) 0.0448(10) Uani 1 1 d D U . . .
O1_18 O 1.2607(6) -0.4339(5) 0.3578(2) 0.083(2) Uani 1 1 d D U . . .
C1_18 C 1.2078(6) -0.4832(4) 0.3653(3) 0.0491(18) Uani 1 1 d D U . . .
C2_18 C 1.1492(7) -0.4551(5) 0.3171(3) 0.062(2) Uani 1 1 d D U . . .
F1_18 F 1.2131(4) -0.4768(3) 0.2714(2) 0.0671(14) Uani 1 1 d D U . . .
F2_18 F 1.0756(4) -0.4868(4) 0.3269(2) 0.0781(16) Uani 1 1 d D U . . .
F3_18 F 1.1040(6) -0.3754(3) 0.3057(3) 0.103(2) Uani 1 1 d D U . . .
C3_18 C 1.1291(7) -0.4805(5) 0.4198(3) 0.057(2) Uani 1 1 d D U . . .
F4_18 F 1.1724(5) -0.4853(4) 0.46066(19) 0.0835(19) Uani 1 1 d D U . . .
F5_18 F 1.0497(5) -0.4110(3) 0.4172(3) 0.0822(17) Uani 1 1 d D U . . .
F6_18 F 1.0917(4) -0.5407(3) 0.4344(2) 0.0600(13) Uani 1 1 d D U . . .
C4_18 C 1.2802(6) -0.5718(5) 0.3651(3) 0.056(2) Uani 1 1 d D U . . .
F7_18 F 1.3131(4) -0.6050(4) 0.4127(2) 0.0874(19) Uani 1 1 d D U . . .
F8_18 F 1.2371(4) -0.6188(3) 0.3565(2) 0.0682(14) Uani 1 1 d D U . . .
F9_18 F 1.3637(4) -0.5748(4) 0.3257(2) 0.0757(15) Uani 1 1 d D U . . .
O1_31 O 1.036(3) 0.008(3) 0.6553(11) 0.032(7) Uani 0.421(8) 1 d D U P D 2
C1_31 C 1.0833(13) 0.0209(10) 0.6024(10) 0.029(4) Uani 0.421(8) 1 d D U P D 2
C2_31 C 1.1011(14) -0.0494(10) 0.5743(8) 0.046(4) Uani 0.421(8) 1 d D U P D 2
F1_31 F 1.0138(10) -0.0409(10) 0.5615(4) 0.067(4) Uani 0.421(8) 1 d D U P D 2
F2_31 F 1.171(3) -0.051(3) 0.5284(10) 0.062(6) Uani 0.421(8) 1 d D U P D 2
F3_31 F 1.1354(13) -0.1214(9) 0.6073(8) 0.058(4) Uani 0.421(8) 1 d D U P D 2
C3_31 C 1.1887(13) 0.0276(11) 0.6001(8) 0.052(4) Uani 0.421(8) 1 d D U P D 2
F4_31 F 1.1817(17) 0.0701(11) 0.6356(8) 0.069(5) Uani 0.421(8) 1 d D U P D 2
F5_31 F 1.2573(8) -0.0445(10) 0.6146(5) 0.073(4) Uani 0.421(8) 1 d D U P D 2
F6_31 F 1.226(3) 0.060(2) 0.5499(10) 0.068(5) Uani 0.421(8) 1 d D U P D 2
C4_31 C 1.0157(14) 0.1025(11) 0.5718(9) 0.059(5) Uani 0.421(8) 1 d D U P D 2
F7_31 F 1.0220(14) 0.1658(6) 0.5851(5) 0.082(5) Uani 0.421(8) 1 d D U P D 2
F8_31 F 1.042(3) 0.110(3) 0.5172(9) 0.066(5) Uani 0.421(8) 1 d D U P D 2
F9_31 F 0.9175(11) 0.1052(11) 0.5848(6) 0.074(4) Uani 0.421(8) 1 d D U P D 2
O1_32 O 0.610(3) 0.039(3) 0.4194(16) 0.039(7) Uani 0.374(7) 1 d D U P C 2
C1_32 C 0.6737(14) 0.0707(10) 0.4275(6) 0.045(4) Uani 0.374(7) 1 d D U P C 2
C2_32 C 0.7250(15) 0.0174(13) 0.4774(8) 0.078(5) Uani 0.374(7) 1 d D U P C 2
F1_32 F 0.7558(15) -0.0588(11) 0.4743(9) 0.080(5) Uani 0.374(7) 1 d D U P C 2
F2_32 F 0.8083(18) 0.0329(18) 0.4756(13) 0.067(6) Uani 0.374(7) 1 d D U P C 2
F3_32 F 0.6494(14) 0.0355(14) 0.5228(7) 0.086(4) Uani 0.374(7) 1 d D U P C 2
C3_32 C 0.6122(15) 0.1576(12) 0.4406(8) 0.081(5) Uani 0.374(7) 1 d D U P C 2
F4_32 F 0.6035(19) 0.2079(12) 0.3900(9) 0.103(6) Uani 0.374(7) 1 d D U P C 2
F5_32 F 0.5242(12) 0.1589(11) 0.4736(7) 0.081(5) Uani 0.374(7) 1 d D U P C 2
F6_32 F 0.6636(14) 0.1749(14) 0.4700(10) 0.129(8) Uani 0.374(7) 1 d D U P C 2
C4_32 C 0.7564(13) 0.0844(11) 0.3765(6) 0.058(4) Uani 0.374(7) 1 d D U P C 2
F7_32 F 0.7157(10) 0.1101(8) 0.3324(4) 0.050(3) Uani 0.374(7) 1 d D U P C 2
F8_32 F 0.7998(10) 0.1334(8) 0.3808(6) 0.062(4) Uani 0.374(7) 1 d D U P C 2
F9_32 F 0.8322(14) 0.0154(12) 0.3671(7) 0.069(5) Uani 0.374(7) 1 d D U P C 2
O1_33 O 0.4658(17) 0.0108(16) 0.3844(10) 0.036(6) Uani 0.386(8) 1 d D U P C 2
C1_33 C 0.3969(14) 0.0771(11) 0.3599(6) 0.038(4) Uani 0.386(8) 1 d D U P C 2
C2_33 C 0.3552(14) 0.1442(10) 0.3938(7) 0.064(5) Uani 0.386(8) 1 d D U P C 2
F1_33 F 0.420(3) 0.188(2) 0.3782(13) 0.083(6) Uani 0.386(8) 1 d D U P C 2
F2_33 F 0.2642(10) 0.1996(7) 0.3840(6) 0.063(4) Uani 0.386(8) 1 d D U P C 2
F3_33 F 0.3498(11) 0.1173(8) 0.4471(5) 0.048(3) Uani 0.386(8) 1 d D U P C 2
C3_33 C 0.3018(13) 0.0548(11) 0.3613(8) 0.068(5) Uani 0.386(8) 1 d D U P C 2
F4_33 F 0.3336(18) -0.0165(11) 0.3474(8) 0.070(5) Uani 0.386(8) 1 d D U P C 2
F5_33 F 0.2468(14) 0.0535(15) 0.4133(8) 0.100(6) Uani 0.386(8) 1 d D U P C 2
F6_33 F 0.246(2) 0.109(2) 0.3246(11) 0.065(7) Uani 0.386(8) 1 d D U P C 2
C4_33 C 0.4428(12) 0.1094(10) 0.3003(6) 0.059(4) Uani 0.386(8) 1 d D U P C 2
F7_33 F 0.4413(16) 0.0598(12) 0.2699(8) 0.077(5) Uani 0.386(8) 1 d D U P C 2
F8_33 F 0.3879(11) 0.1877(8) 0.2825(5) 0.076(5) Uani 0.386(8) 1 d D U P C 2
F9_33 F 0.5382(9) 0.1054(8) 0.2977(5) 0.052(3) Uani 0.386(8) 1 d D U P C 2
C1_34 C 0.850(3) 0.485(3) 0.554(2) 0.054(9) Uani 0.242(15) 1 d D U P E 2
C2_34 C 0.752(3) 0.482(2) 0.5681(19) 0.067(11) Uani 0.242(15) 1 d D U P E 2
C3_34 C 0.735(4) 0.412(3) 0.599(3) 0.052(8) Uani 0.242(15) 1 d D U P E 2
H3_34 H 0.667799 0.409858 0.609795 0.063 Uiso 0.242(15) 1 calc R U P E 2
C4_34 C 0.819(4) 0.345(3) 0.615(3) 0.054(10) Uani 0.242(15) 1 d D U P E 2
H4_34 H 0.808712 0.296081 0.634917 0.065 Uiso 0.242(15) 1 calc R U P E 2
C5_34 C 0.915(4) 0.350(3) 0.601(3) 0.055(3) Uani 0.242(15) 1 d D U P E 2
H5_34 H 0.971879 0.304046 0.612308 0.066 Uiso 0.242(15) 1 calc R U P E 2
C6_34 C 0.930(3) 0.420(3) 0.570(3) 0.055(9) Uani 0.242(15) 1 d D U P E 2
H6_34 H 0.997468 0.422804 0.560482 0.066 Uiso 0.242(15) 1 calc R U P E 2
F1_34 F 0.860(5) 0.554(3) 0.523(2) 0.085(10) Uani 0.242(15) 1 d D U P E 2
F2_34 F 0.678(3) 0.548(2) 0.5494(15) 0.125(12) Uani 0.242(15) 1 d D U P E 2
O1_35 O 0.5638(8) -0.0885(6) 0.4644(4) 0.028(2) Uani 0.516(5) 1 d D U P C 2
C1_35 C 0.5486(10) -0.1578(8) 0.4953(6) 0.033(3) Uani 0.516(5) 1 d D U P C 2
C2_35 C 0.6520(11) -0.2283(8) 0.4898(5) 0.045(3) Uani 0.516(5) 1 d D U P C 2
F1_35 F 0.6720(8) -0.2567(5) 0.4436(4) 0.061(3) Uani 0.516(5) 1 d D U P C 2
F2_35 F 0.6556(10) -0.2929(6) 0.5314(4) 0.059(3) Uani 0.516(5) 1 d D U P C 2
F3_35 F 0.7325(7) -0.2071(6) 0.4881(4) 0.057(2) Uani 0.516(5) 1 d D U P C 2
C3_35 C 0.5161(13) -0.1480(8) 0.5562(6) 0.047(3) Uani 0.516(5) 1 d D U P C 2
F4_35 F 0.4460(8) -0.0760(5) 0.5608(4) 0.0598(18) Uani 0.516(5) 1 d D U P C 2
F5_35 F 0.5960(14) -0.1552(15) 0.5769(7) 0.056(4) Uani 0.516(5) 1 d D U P C 2
F6_35 F 0.4750(9) -0.2034(7) 0.5867(4) 0.057(3) Uani 0.516(5) 1 d D U P C 2
C4_35 C 0.4528(13) -0.1596(11) 0.4807(8) 0.054(4) Uani 0.516(5) 1 d D U P C 2
F7_35 F 0.3751(9) -0.0874(9) 0.4838(6) 0.077(4) Uani 0.516(5) 1 d D U P C 2
F8_35 F 0.4131(10) -0.2160(9) 0.5123(5) 0.072(3) Uani 0.516(5) 1 d D U P C 2
F9_35 F 0.469(3) -0.167(2) 0.4290(7) 0.064(4) Uani 0.516(5) 1 d D U P C 2
O1_36 O 0.736(3) 1.188(3) 0.060(2) 0.020(9) Uani 0.177(8) 1 d D U P A 2
C1_36 C 0.820(2) 1.1289(16) 0.0406(10) 0.029(5) Uani 0.177(8) 1 d D U P A 2
C2_36 C 0.826(2) 1.0466(15) 0.0804(11) 0.039(6) Uani 0.177(8) 1 d D U P A 2
F1_36 F 0.810(5) 1.054(4) 0.1323(13) 0.049(6) Uani 0.177(8) 1 d D U P A 2
F2_36 F 0.916(2) 0.988(2) 0.070(2) 0.048(7) Uani 0.177(8) 1 d D U P A 2
F3_36 F 0.753(2) 1.0214(17) 0.0760(14) 0.058(6) Uani 0.177(8) 1 d D U P A 2
C3_36 C 0.813(2) 1.1263(17) -0.0175(10) 0.037(5) Uani 0.177(8) 1 d D U P A 2
F4_36 F 0.829(2) 1.1901(17) -0.0536(11) 0.054(6) Uani 0.177(8) 1 d D U P A 2
F5_36 F 0.718(3) 1.131(4) -0.019(2) 0.048(7) Uani 0.177(8) 1 d D U P A 2
F6_36 F 0.879(3) 1.059(2) -0.0349(18) 0.0433(18) Uani 0.177(8) 1 d D U P A 2
C4_36 C 0.9180(19) 1.1474(16) 0.0370(10) 0.036(5) Uani 0.177(8) 1 d D U P A 2
F7_36 F 0.906(5) 1.225(2) 0.014(2) 0.049(7) Uani 0.177(8) 1 d D U P A 2
F8_36 F 0.999(2) 1.101(2) 0.0080(12) 0.040(6) Uani 0.177(8) 1 d D U P A 2
F9_36 F 0.936(3) 1.135(2) 0.0872(11) 0.054(6) Uani 0.177(8) 1 d D U P A 2
O1_37 O 0.601(4) 1.316(3) 0.1098(17) 0.027(8) Uani 0.250(8) 1 d D U P A 2
C1_37 C 0.6249(16) 1.3271(12) 0.1538(11) 0.026(5) Uani 0.250(8) 1 d D U P A 2
C2_37 C 0.6062(18) 1.2614(13) 0.2044(9) 0.043(5) Uani 0.250(8) 1 d D U P A 2
F1_37 F 0.5064(16) 1.2792(16) 0.2256(8) 0.066(6) Uani 0.250(8) 1 d D U P A 2
F2_37 F 0.650(4) 1.257(4) 0.2453(16) 0.050(6) Uani 0.250(8) 1 d D U P A 2
F3_37 F 0.642(3) 1.1892(17) 0.1907(19) 0.052(6) Uani 0.250(8) 1 d D U P A 2
C3_37 C 0.7399(16) 1.3185(13) 0.1403(10) 0.038(5) Uani 0.250(8) 1 d D U P A 2
F4_37 F 0.764(3) 1.353(2) 0.0881(12) 0.053(6) Uani 0.250(8) 1 d D U P A 2
F5_37 F 0.8009(14) 1.2413(11) 0.1467(9) 0.057(5) Uani 0.250(8) 1 d D U P A 2
F6_37 F 0.764(4) 1.354(3) 0.171(2) 0.040(5) Uani 0.250(8) 1 d D U P A 2
C4_37 C 0.5563(17) 1.4131(12) 0.1642(9) 0.037(5) Uani 0.250(8) 1 d D U P A 2
F7_37 F 0.590(2) 1.4701(11) 0.1283(8) 0.062(6) Uani 0.250(8) 1 d D U P A 2
F8_37 F 0.556(5) 1.423(3) 0.2138(13) 0.045(6) Uani 0.250(8) 1 d D U P A 2
F9_37 F 0.460(2) 1.430(2) 0.160(2) 0.053(6) Uani 0.250(8) 1 d D U P A 2
O1_38 O 0.152(3) 0.3897(17) 0.7270(14) 0.021(7) Uani 0.166(8) 1 d D U P B 2
C1_38 C 0.095(2) 0.4637(17) 0.7025(11) 0.040(6) Uani 0.166(8) 1 d D U P B 2
C2_38 C 0.082(2) 0.5318(16) 0.7310(12) 0.055(7) Uani 0.166(8) 1 d D U P B 2
F1_38 F 0.064(3) 0.508(3) 0.7858(12) 0.062(7) Uani 0.166(8) 1 d D U P B 2
F2_38 F 0.000(3) 0.5985(19) 0.7191(17) 0.085(9) Uani 0.166(8) 1 d D U P B 2
F3_38 F 0.166(3) 0.551(3) 0.718(2) 0.077(7) Uani 0.166(8) 1 d D U P B 2
C3_38 C 0.148(3) 0.482(2) 0.6421(11) 0.058(7) Uani 0.166(8) 1 d D U P B 2
F4_38 F 0.137(3) 0.438(2) 0.6129(13) 0.067(7) Uani 0.166(8) 1 d D U P B 2
F5_38 F 0.248(3) 0.466(5) 0.639(3) 0.063(8) Uani 0.166(8) 1 d D U P B 2
F6_38 F 0.109(7) 0.560(2) 0.619(2) 0.074(9) Uani 0.166(8) 1 d D U P B 2
C4_38 C -0.013(2) 0.4630(18) 0.7039(12) 0.052(7) Uani 0.166(8) 1 d D U P B 2
F7_38 F -0.004(4) 0.394(2) 0.691(2) 0.062(7) Uani 0.166(8) 1 d D U P B 2
F8_38 F -0.062(3) 0.523(2) 0.6675(14) 0.058(7) Uani 0.166(8) 1 d D U P B 2
F9_38 F -0.070(3) 0.467(3) 0.7534(13) 0.055(7) Uani 0.166(8) 1 d D U P B 2
Mg1_40 Mg -0.39705(16) 0.65265(13) 0.73574(8) 0.0269(4) Uani 1 1 d . . . . .
N1_40 N -0.5139(4) 0.6397(4) 0.8071(2) 0.0347(13) Uani 1 1 d . . . . .
C1_40 C -0.5745(5) 0.6283(4) 0.8438(3) 0.0326(15) Uani 1 1 d . . . . .
N2_40 N -0.3166(4) 0.5248(4) 0.7490(2) 0.0330(13) Uani 1 1 d . . . . .
C2_40 C -0.6544(6) 0.6160(5) 0.8905(3) 0.050(2) Uani 1 1 d . . . . .
H2A_40 H -0.719951 0.634732 0.877925 0.076 Uiso 1 1 calc R U . . .
H2B_40 H -0.661051 0.647010 0.917531 0.076 Uiso 1 1 calc R U . . .
H2C_40 H -0.635940 0.558171 0.907221 0.076 Uiso 1 1 calc R U . . .
N3_40 N -0.3077(4) 0.6624(3) 0.7868(2) 0.0340(13) Uani 1 1 d . . . . .
C3_40 C -0.2593(5) 0.6636(4) 0.8142(3) 0.0340(15) Uani 1 1 d . . . . .
N4_40 N -0.4709(4) 0.7828(3) 0.7190(2) 0.0317(12) Uani 1 1 d . . . . .
C4_40 C -0.1954(7) 0.6624(5) 0.8509(3) 0.050(2) Uani 1 1 d . . . . .
H4A_40 H -0.125387 0.624775 0.841922 0.075 Uiso 1 1 calc R U . . .
H4B_40 H -0.224785 0.644600 0.889068 0.075 Uiso 1 1 calc R U . . .
H4C_40 H -0.193799 0.717099 0.846097 0.075 Uiso 1 1 calc R U . . .
N5_40 N -0.2822(4) 0.6646(3) 0.6635(2) 0.0331(13) Uani 1 1 d . . . . .
C5_40 C -0.2721(5) 0.4563(4) 0.7567(3) 0.0309(14) Uani 1 1 d . . . . .
N6_40 N -0.4920(4) 0.6447(3) 0.6870(2) 0.0341(13) Uani 1 1 d . . . . .
C7_40 C -0.5072(5) 0.8512(4) 0.7064(3) 0.0318(15) Uani 1 1 d . . . . .
C8_40 C -0.5539(6) 0.9387(4) 0.6897(3) 0.0430(18) Uani 1 1 d . . . . .
H8A_40 H -0.528797 0.955221 0.650632 0.064 Uiso 1 1 calc R U . . .
H8B_40 H -0.535452 0.966108 0.711037 0.064 Uiso 1 1 calc R U . . .
H8C_40 H -0.628723 0.953705 0.696320 0.064 Uiso 1 1 calc R U . . .
C9_40 C -0.2168(5) 0.6721(4) 0.6269(3) 0.0319(15) Uani 1 1 d . . . . .
C10_40 C -0.1354(6) 0.6826(5) 0.5823(3) 0.0467(19) Uani 1 1 d . . . . .
H10A_40 H -0.154290 0.739664 0.563554 0.056 Uiso 1 1 calc R U . . .
H10B_40 H -0.124302 0.648423 0.556333 0.056 Uiso 1 1 calc R U . . .
H10C_40 H -0.072181 0.666806 0.596450 0.056 Uiso 1 1 calc R U . . .
C11_40 C -0.5455(5) 0.6463(4) 0.6610(3) 0.0328(15) Uani 1 1 d . . . . .
C12_40 C -0.6158(7) 0.6499(5) 0.6285(3) 0.051(2) Uani 1 1 d . . . . .
H12A_40 H -0.647360 0.706279 0.610568 0.076 Uiso 1 1 calc R U . . .
H12B_40 H -0.669435 0.629375 0.652451 0.076 Uiso 1 1 calc R U . . .
H12C_40 H -0.578008 0.616441 0.600655 0.076 Uiso 1 1 calc R U . . .
C6_40 C -0.2162(6) 0.3695(4) 0.7655(3) 0.0402(17) Uani 1 1 d . . . . .
H6A_40 H -0.259312 0.341211 0.792631 0.060 Uiso 1 1 calc R U . . .
H6B_40 H -0.153314 0.357921 0.778826 0.060 Uiso 1 1 calc R U . . .
H6C_40 H -0.198275 0.350846 0.730821 0.060 Uiso 1 1 calc R U . . .
Mg1_41 Mg 0.94771(16) 0.31199(13) 0.40635(8) 0.0287(5) Uani 1 1 d . . . . .
C1_41 C 1.1186(5) 0.3356(4) 0.2939(3) 0.0315(14) Uani 1 1 d . . . . .
N2_41 N 0.8335(4) 0.3351(3) 0.3593(2) 0.0323(12) Uani 1 1 d . . . . .
C2_41 C 1.1956(6) 0.3453(5) 0.2457(3) 0.0450(18) Uani 1 1 d . . . . .
H2A_41 H 1.201912 0.310317 0.221305 0.067 Uiso 1 1 calc R U . . .
H2B_41 H 1.261854 0.329970 0.256694 0.067 Uiso 1 1 calc R U . . .
H2C_41 H 1.175147 0.402077 0.226402 0.067 Uiso 1 1 calc R U . . .
N3_41 N 0.8398(4) 0.2877(4) 0.4805(2) 0.0364(13) Uani 1 1 d . . . . .
C3_41 C 0.7736(5) 0.3492(4) 0.3347(2) 0.0294(14) Uani 1 1 d . . . . .
N4_41 N 1.0594(4) 0.2911(3) 0.4540(2) 0.0328(12) Uani 1 1 d . . . . .
C4_41 C 0.6967(6) 0.3678(5) 0.3012(3) 0.0436(18) Uani 1 1 d . . . . .
H4A_41 H 0.730934 0.363539 0.263281 0.065 Uiso 1 1 calc R U . . .
H4B_41 H 0.647990 0.423134 0.302183 0.065 Uiso 1 1 calc R U . . .
H4C_41 H 0.659760 0.329205 0.315717 0.065 Uiso 1 1 calc R U . . .
N5_41 N 0.8923(4) 0.4402(4) 0.4050(2) 0.0349(13) Uani 1 1 d . . . . .
C5_41 C 0.7833(5) 0.2679(5) 0.5152(3) 0.0365(16) Uani 1 1 d . . . . .
N6_41 N 0.9997(4) 0.1867(4) 0.4019(2) 0.0353(13) Uani 1 1 d . . . . .
C7_41 C 1.1216(6) 0.2814(4) 0.4774(3) 0.0363(16) Uani 1 1 d . . . . .
C8_41 C 1.2019(7) 0.2693(5) 0.5055(3) 0.051(2) Uani 1 1 d . . . . .
H8A_41 H 1.263429 0.224842 0.493857 0.076 Uiso 1 1 calc R U . . .
H8B_41 H 1.178892 0.255652 0.545142 0.076 Uiso 1 1 calc R U . . .
H8C_41 H 1.218148 0.319251 0.496619 0.076 Uiso 1 1 calc R U . . .
C9_41 C 0.8630(6) 0.5089(5) 0.3954(3) 0.0383(16) Uani 1 1 d . . . . .
C10_41 C 0.8279(7) 0.5969(5) 0.3823(4) 0.055(2) Uani 1 1 d . . . . .
H10A_41 H 0.813828 0.615893 0.344830 0.083 Uiso 1 1 calc R U . . .
H10B_41 H 0.881165 0.615607 0.385145 0.083 Uiso 1 1 calc R U . . .
H10C_41 H 0.764953 0.618785 0.408005 0.083 Uiso 1 1 calc R U . . .
C11_41 C 1.0242(5) 0.1196(5) 0.4019(3) 0.0346(15) Uani 1 1 d . . . . .
C12_41 C 1.0554(7) 0.0341(5) 0.4026(4) 0.054(2) Uani 1 1 d . . . . .
H12A_41 H 1.129683 0.012601 0.389596 0.065 Uiso 1 1 calc R U . . .
H12B_41 H 1.019388 0.026105 0.378510 0.065 Uiso 1 1 calc R U . . .
H12C_41 H 1.038297 0.005565 0.440043 0.065 Uiso 1 1 calc R U . . .
C6_41 C 0.7072(6) 0.2436(6) 0.5597(3) 0.053(2) Uani 1 1 d . . . . .
H6A_41 H 0.647367 0.291784 0.566996 0.080 Uiso 1 1 calc R U . . .
H6B_41 H 0.737394 0.216652 0.592798 0.080 Uiso 1 1 calc R U . . .
H6C_41 H 0.685680 0.206015 0.549017 0.080 Uiso 1 1 calc R U . . .
N1_41 N 1.0575(4) 0.3284(3) 0.3322(2) 0.0315(12) Uani 1 1 d . . . . .
Mg1_42 Mg 1.31359(16) 0.95332(13) 0.05420(8) 0.0255(4) Uani 1 1 d . . . . .
C1_42 C 1.1647(5) 1.1429(5) 0.0597(3) 0.0327(15) Uani 1 1 d . . . . .
N2_42 N 1.4221(4) 0.9979(3) -0.0089(2) 0.0304(12) Uani 1 1 d . . . . .
C2_42 C 1.0998(6) 1.2272(5) 0.0614(4) 0.050(2) Uani 1 1 d . . . . .
H2A_42 H 1.088464 1.256645 0.024346 0.075 Uiso 1 1 calc R U . . .
H2B_42 H 1.133596 1.252595 0.075726 0.075 Uiso 1 1 calc R U . . .
H2C_42 H 1.033584 1.228857 0.085320 0.075 Uiso 1 1 calc R U . . .
N3_42 N 1.4070(4) 0.8277(3) 0.0531(2) 0.0299(12) Uani 1 1 d . . . . .
C3_42 C 1.4839(5) 1.0209(4) -0.0371(3) 0.0312(14) Uani 1 1 d . . . . .
N4_42 N 1.1989(4) 0.9170(3) 0.1177(2) 0.0285(12) Uani 1 1 d . . . . .
C4_42 C 1.5639(6) 1.0508(5) -0.0731(3) 0.0429(18) Uani 1 1 d . . . . .
H4A_42 H 1.624279 1.004776 -0.083660 0.064 Uiso 1 1 calc R U . . .
H4B_42 H 1.583012 1.080599 -0.053914 0.064 Uiso 1 1 calc R U . . .
H4C_42 H 1.538262 1.087057 -0.106043 0.064 Uiso 1 1 calc R U . . .
N5_42 N 1.2319(4) 0.9506(3) -0.0039(2) 0.0290(12) Uani 1 1 d . . . . .
C5_42 C 1.4497(5) 0.7587(4) 0.0597(3) 0.0304(14) Uani 1 1 d . . . . .
N6_42 N 1.3940(4) 0.9500(3) 0.1145(2) 0.0281(12) Uani 1 1 d . . . . .
C6_42 C 1.5010(7) 0.6718(5) 0.0681(3) 0.0476(19) Uani 1 1 d . . . . .
H6A_42 H 1.456100 0.645116 0.095158 0.057 Uiso 1 1 calc R U . . .
H6B_42 H 1.564824 0.657512 0.081357 0.057 Uiso 1 1 calc R U . . .
H6C_42 H 1.517032 0.653888 0.033294 0.057 Uiso 1 1 calc R U . . .
C7_42 C 1.1296(5) 0.9046(4) 0.1472(3) 0.0281(14) Uani 1 1 d . . . . .
C8_42 C 1.0406(5) 0.8901(5) 0.1842(3) 0.0421(17) Uani 1 1 d . . . . .
H8A_42 H 1.000240 0.936853 0.201898 0.063 Uiso 1 1 calc R U . . .
H8B_42 H 1.063063 0.841306 0.212201 0.063 Uiso 1 1 calc R U . . .
H8C_42 H 0.998349 0.882246 0.163593 0.063 Uiso 1 1 calc R U . . .
C9_42 C 1.1799(5) 0.9490(4) -0.0287(3) 0.0314(14) Uani 1 1 d . . . . .
C10_42 C 1.1127(6) 0.9482(5) -0.0619(3) 0.0440(18) Uani 1 1 d . . . . .
H10A_42 H 1.098830 0.998036 -0.089959 0.066 Uiso 1 1 calc R U . . .
H10B_42 H 1.047901 0.945070 -0.038362 0.066 Uiso 1 1 calc R U . . .
H10C_42 H 1.146437 0.900962 -0.079598 0.066 Uiso 1 1 calc R U . . .
C11_42 C 1.4401(5) 0.9461(4) 0.1448(3) 0.0301(14) Uani 1 1 d . . . . .
C12_42 C 1.4984(6) 0.9411(4) 0.1849(3) 0.0395(17) Uani 1 1 d . . . . .
H12A_42 H 1.568793 0.903543 0.176877 0.059 Uiso 1 1 calc R U . . .
H12B_42 H 1.465619 0.921331 0.221823 0.059 Uiso 1 1 calc R U . . .
H12C_42 H 1.499679 0.995069 0.182948 0.059 Uiso 1 1 calc R U . . .
N1_42 N 1.2160(4) 1.0771(3) 0.0585(2) 0.0299(12) Uani 1 1 d . . . . .
O1_43 O 0.6853(8) -0.0620(6) 0.3423(4) 0.027(2) Uani 0.530(6) 1 d D U P C 2
C1_43 C 0.7330(12) -0.1123(8) 0.3055(5) 0.025(3) Uani 0.530(6) 1 d D U P C 2
C2_43 C 0.7494(9) -0.0595(7) 0.2472(5) 0.033(2) Uani 0.530(6) 1 d D U P C 2
F1_43 F 0.7854(6) -0.0039(5) 0.2484(3) 0.0447(14) Uani 0.530(6) 1 d D U P C 2
F2_43 F 0.8159(6) -0.1052(6) 0.2119(3) 0.0402(19) Uani 0.530(6) 1 d D U P C 2
F3_43 F 0.6613(7) -0.0213(6) 0.2293(4) 0.039(2) Uani 0.530(6) 1 d D U P C 2
C3_43 C 0.6656(14) -0.1615(9) 0.3055(6) 0.030(3) Uani 0.530(6) 1 d D U P C 2
F4_43 F 0.6704(8) -0.2219(6) 0.3492(4) 0.041(2) Uani 0.530(6) 1 d D U P C 2
F5_43 F 0.5672(13) -0.1144(16) 0.3082(13) 0.033(3) Uani 0.530(6) 1 d D U P C 2
F6_43 F 0.6933(10) -0.1938(7) 0.2610(4) 0.042(2) Uani 0.530(6) 1 d D U P C 2
C4_43 C 0.8425(13) -0.1666(10) 0.3146(7) 0.036(4) Uani 0.530(6) 1 d D U P C 2
F7_43 F 0.8511(13) -0.2226(9) 0.3598(5) 0.040(3) Uani 0.530(6) 1 d D U P C 2
F8_43 F 0.8929(10) -0.2064(8) 0.2725(4) 0.056(3) Uani 0.530(6) 1 d D U P C 2
F9_43 F 0.896(2) -0.1215(19) 0.3150(15) 0.045(5) Uani 0.530(6) 1 d D U P C 2
C1_44 C 0.133(4) 0.117(4) 0.224(3) 0.059(11) Uani 0.091(11) 1 d D U P F 2
C2_44 C 0.032(4) 0.167(3) 0.231(3) 0.067(12) Uani 0.091(11) 1 d D U P F 2
C3_44 C -0.043(4) 0.133(4) 0.254(4) 0.068(13) Uani 0.091(11) 1 d D U P F 2
H3_44 H -0.113148 0.167767 0.258399 0.081 Uiso 0.091(11) 1 calc R U P F 2
C4_44 C -0.019(5) 0.051(4) 0.270(5) 0.052(12) Uani 0.091(11) 1 d D U P F 2
H4_44 H -0.071483 0.028561 0.286235 0.062 Uiso 0.091(11) 1 calc R U P F 2
C5_44 C 0.082(6) 0.001(4) 0.262(4) 0.055(11) Uani 0.091(11) 1 d D U P F 2
H5_44 H 0.099045 -0.056531 0.272237 0.066 Uiso 0.091(11) 1 calc R U P F 2
C6_44 C 0.158(4) 0.034(3) 0.241(3) 0.041(10) Uani 0.091(11) 1 d D U P F 2
H6_44 H 0.228022 -0.000174 0.237171 0.049 Uiso 0.091(11) 1 calc R U P F 2
F1_44 F 0.206(5) 0.149(5) 0.201(4) 0.12(3) Uani 0.091(11) 1 d D U P F 2
F2_44 F 0.007(6) 0.246(3) 0.215(4) 0.19(5) Uani 0.091(11) 1 d D U P F 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
Al01 O1_38 1.66(3) . ?
Al01 O1_9 1.691(5) . ?
Al01 O1_8 1.700(5) . ?
Al01 O1_7 1.712(4) . ?
Al01 O1_11 1.730(8) . ?
Al02 O1_32 1.67(3) . ?
Al02 O1_15 1.692(10) . ?
Al02 O1_17 1.701(14) . ?
Al02 O1_21 1.708(9) . ?
Al02 O1_33 1.74(2) . ?
Al02 O1_22 1.747(16) . ?
Al02 O1_43 1.755(9) . ?
Al02 O1_35 1.756(9) . ?
Al03 O1_31 1.70(3) . ?
Al03 O1_14 1.712(4) . ?
Al03 O1_20 1.719(4) . ?
Al03 O1_13 1.729(5) . ?
Al03 O1_19 1.73(2) . ?
Al04 O1_29 1.71(2) . ?
Al04 O1_25 1.718(4) . ?
Al04 O1_5 1.725(4) . ?
Al04 O1_6 1.727(4) . ?
Al04 O1_28 1.74(3) . ?
Al05 O1_36 1.68(4) . ?
Al05 O1_37 1.71(4) . ?
Al05 O1_4 1.721(13) . ?
Al05 O1_1 1.723(4) . ?
Al05 O1_30 1.725(4) . ?
Al05 O1_2 1.741(10) . ?
Al06 O1_23 1.669(6) . ?
Al06 O1_18 1.693(5) . ?
Al06 O1_10 1.711(4) . ?
Al06 O1_16 1.714(5) . ?
O1_1 C1_1 1.356(6) . ?
C1_1 C4_1 1.543(8) . ?
C1_1 C2_1 1.544(8) . ?
C1_1 C3_1 1.547(9) . ?
C2_1 F3_1 1.328(7) . ?
C2_1 F1_1 1.331(8) . ?
C2_1 F2_1 1.346(7) . ?
C3_1 F4_1 1.303(9) . ?
C3_1 F6_1 1.344(8) . ?
C3_1 F5_1 1.353(8) . ?
C4_1 F9_1 1.314(8) . ?
C4_1 F7_1 1.332(8) . ?
C4_1 F8_1 1.338(7) . ?
O1_2 C1_2 1.346(9) . ?
C1_2 C3_2 1.543(10) . ?
C1_2 C2_2 1.551(9) . ?
C1_2 C4_2 1.556(10) . ?
C2_2 F3_2 1.326(9) . ?
C2_2 F1_2 1.341(12) . ?
C2_2 F2_2 1.341(9) . ?
C3_2 F5_2 1.333(12) . ?
C3_2 F4_2 1.336(10) . ?
C3_2 F6_2 1.343(9) . ?
C4_2 F7_2 1.324(12) . ?
C4_2 F9_2 1.328(11) . ?
C4_2 F8_2 1.341(10) . ?
O1_4 C1_4 1.355(10) . ?
C1_4 C2_4 1.549(11) . ?
C1_4 C3_4 1.549(11) . ?
C1_4 C4_4 1.550(11) . ?
C2_4 F3_4 1.321(13) . ?
C2_4 F1_4 1.340(12) . ?
C2_4 F2_4 1.356(13) . ?
C3_4 F5_4 1.314(11) . ?
C3_4 F6_4 1.339(13) . ?
C3_4 F4_4 1.349(12) . ?
C4_4 F9_4 1.330(11) . ?
C4_4 F8_4 1.337(12) . ?
C4_4 F7_4 1.341(11) . ?
O1_5 C1_5 1.361(7) . ?
C1_5 C3_5 1.542(8) . ?
C1_5 C2_5 1.554(8) . ?
C1_5 C4_5 1.556(8) . ?
C2_5 F3_5 1.324(7) . ?
C2_5 F1_5 1.332(7) . ?
C2_5 F2_5 1.343(7) . ?
C3_5 F5_5 1.315(7) . ?
C3_5 F4_5 1.335(8) . ?
C3_5 F6_5 1.340(7) . ?
C4_5 F9_5 1.320(8) . ?
C4_5 F7_5 1.332(8) . ?
C4_5 F8_5 1.344(8) . ?
O1_6 C1_6 1.360(7) . ?
C1_6 C4_6 1.545(9) . ?
C1_6 C3_6 1.546(9) . ?
C1_6 C2_6 1.548(8) . ?
C2_6 F1_6 1.331(8) . ?
C2_6 F2_6 1.339(7) . ?
C2_6 F3_6 1.341(8) . ?
C3_6 F4_6 1.325(7) . ?
C3_6 F5_6 1.333(8) . ?
C3_6 F6_6 1.342(8) . ?
C4_6 F9_6 1.325(8) . ?
C4_6 F7_6 1.343(8) . ?
C4_6 F8_6 1.343(7) . ?
O1_7 C1_7 1.350(7) . ?
C1_7 C3_7 1.539(8) . ?
C1_7 C2_7 1.543(8) . ?
C1_7 C4_7 1.558(9) . ?
C2_7 F3_7 1.325(8) . ?
C2_7 F1_7 1.329(8) . ?
C2_7 F2_7 1.337(7) . ?
C3_7 F4_7 1.327(8) . ?
C3_7 F6_7 1.335(8) . ?
C3_7 F5_7 1.336(9) . ?
C4_7 F9_7 1.314(8) . ?
C4_7 F8_7 1.335(8) . ?
C4_7 F7_7 1.340(8) . ?
O1_8 C1_8 1.356(8) . ?
C1_8 C3_8 1.539(10) . ?
C1_8 C2_8 1.549(8) . ?
C1_8 C4_8 1.553(9) . ?
C2_8 F3_8 1.318(7) . ?
C2_8 F1_8 1.326(8) . ?
C2_8 F2_8 1.335(7) . ?
C3_8 F5_8 1.322(8) . ?
C3_8 F4_8 1.338(8) . ?
C3_8 F6_8 1.354(8) . ?
C4_8 F8_8 1.304(9) . ?
C4_8 F7_8 1.336(8) . ?
C4_8 F9_8 1.349(8) . ?
O1_9 C1_9 1.342(7) . ?
C1_9 C3_9 1.519(10) . ?
C1_9 C4_9 1.541(9) . ?
C1_9 C2_9 1.547(9) . ?
C2_9 F2_9 1.312(9) . ?
C2_9 F1_9 1.333(9) . ?
C2_9 F3_9 1.337(9) . ?
C3_9 F6_9 1.328(10) . ?
C3_9 F4_9 1.338(11) . ?
C3_9 F5_9 1.343(10) . ?
C4_9 F9_9 1.320(9) . ?
C4_9 F7_9 1.335(9) . ?
C4_9 F8_9 1.340(7) . ?
O1_10 C1_10 1.356(7) . ?
C1_10 C3_10 1.537(9) . ?
C1_10 C2_10 1.543(9) . ?
C1_10 C4_10 1.555(9) . ?
C2_10 F3_10 1.327(7) . ?
C2_10 F2_10 1.328(7) . ?
C2_10 F1_10 1.338(8) . ?
C3_10 F4_10 1.308(8) . ?
C3_10 F5_10 1.339(9) . ?
C3_10 F6_10 1.341(8) . ?
C4_10 F8_10 1.327(9) . ?
C4_10 F7_10 1.329(10) . ?
C4_10 F9_10 1.337(10) . ?
O1_11 C1_11 1.360(9) . ?
C1_11 C4_11 1.535(11) . ?
C1_11 C3_11 1.537(10) . ?
C1_11 C2_11 1.564(10) . ?
C2_11 F1_11 1.325(11) . ?
C2_11 F3_11 1.335(10) . ?
C2_11 F2_11 1.340(10) . ?
C3_11 F5_11 1.329(12) . ?
C3_11 F6_11 1.332(11) . ?
C3_11 F4_11 1.332(11) . ?
C4_11 F9_11 1.316(10) . ?
C4_11 F7_11 1.335(10) . ?
C4_11 F8_11 1.340(9) . ?
O1_13 C1_13 1.351(7) . ?
C1_13 C4_13 1.549(9) . ?
C1_13 C3_13 1.552(9) . ?
C1_13 C2_13 1.557(9) . ?
C2_13 F3_13 1.319(8) . ?
C2_13 F1_13 1.326(8) . ?
C2_13 F2_13 1.345(8) . ?
C3_13 F4_13 1.311(9) . ?
C3_13 F6_13 1.325(8) . ?
C3_13 F5_13 1.334(9) . ?
C4_13 F7_13 1.318(9) . ?
C4_13 F8_13 1.334(8) . ?
C4_13 F9_13 1.335(8) . ?
O1_14 C1_14 1.352(7) . ?
C1_14 C3_14 1.539(9) . ?
C1_14 C4_14 1.547(10) . ?
C1_14 C2_14 1.564(10) . ?
C2_14 F3_14 1.315(9) . ?
C2_14 F1_14 1.317(8) . ?
C2_14 F2_14 1.352(8) . ?
C3_14 F6_14 1.327(8) . ?
C3_14 F4_14 1.331(9) . ?
C3_14 F5_14 1.336(9) . ?
C4_14 F7_14 1.331(9) . ?
C4_14 F9_14 1.339(8) . ?
C4_14 F8_14 1.349(7) . ?
O1_15 C1_15 1.366(14) . ?
C1_15 C4_15 1.542(14) . ?
C1_15 C2_15 1.547(15) . ?
C1_15 C3_15 1.554(16) . ?
C2_15 F1_15 1.324(16) . ?
C2_15 F2_15 1.336(16) . ?
C2_15 F3_15 1.337(16) . ?
C3_15 F4_15 1.326(16) . ?
C3_15 F6_15 1.332(16) . ?
C3_15 F5_15 1.334(16) . ?
C4_15 F9_15 1.334(14) . ?
C4_15 F7_15 1.336(13) . ?
C4_15 F8_15 1.337(13) . ?
O1_16 C1_16 1.335(8) . ?
C1_16 C3_16 1.533(10) . ?
C1_16 C4_16 1.552(10) . ?
C1_16 C2_16 1.553(10) . ?
C2_16 F1_16 1.303(9) . ?
C2_16 F2_16 1.343(8) . ?
C2_16 F3_16 1.362(9) . ?
C3_16 F6_16 1.323(9) . ?
C3_16 F5_16 1.356(10) . ?
C3_16 F4_16 1.383(10) . ?
C4_16 F9_16 1.333(10) . ?
C4_16 F8_16 1.339(11) . ?
C4_16 F7_16 1.363(11) . ?
O1_17 C1_17 1.343(13) . ?
C1_17 C2_17 1.533(12) . ?
C1_17 C4_17 1.537(13) . ?
C1_17 C3_17 1.557(12) . ?
C2_17 F3_17 1.289(13) . ?
C2_17 F1_17 1.344(13) . ?
C2_17 F2_17 1.347(14) . ?
C3_17 F6_17 1.274(13) . ?
C3_17 F4_17 1.335(12) . ?
C3_17 F5_17 1.368(15) . ?
C4_17 F9_17 1.287(14) . ?
C4_17 F8_17 1.358(12) . ?
C4_17 F7_17 1.360(16) . ?
O1_19 C1_19 1.345(13) . ?
C1_19 C4_19 1.546(14) . ?
C1_19 C3_19 1.548(14) . ?
C1_19 C2_19 1.554(14) . ?
C2_19 F1_19 1.320(14) . ?
C2_19 F2_19 1.328(15) . ?
C2_19 F3_19 1.345(14) . ?
C3_19 F4_19 1.320(14) . ?
C3_19 F6_19 1.328(15) . ?
C3_19 F5_19 1.342(14) . ?
C4_19 F7_19 1.329(13) . ?
C4_19 F9_19 1.332(14) . ?
C4_19 F8_19 1.340(16) . ?
O1_20 C1_20 1.348(7) . ?
C1_20 C3_20 1.530(9) . ?
C1_20 C2_20 1.554(9) . ?
C1_20 C4_20 1.568(9) . ?
C2_20 F3_20 1.331(10) . ?
C2_20 F1_20 1.336(10) . ?
C2_20 F2_20 1.337(9) . ?
C3_20 F4_20 1.328(8) . ?
C3_20 F6_20 1.346(8) . ?
C3_20 F5_20 1.350(8) . ?
C4_20 F9_20 1.311(8) . ?
C4_20 F7_20 1.335(9) . ?
C4_20 F8_20 1.348(8) . ?
O1_21 C1_21 1.337(14) . ?
C1_21 C3_21 1.519(15) . ?
C1_21 C4_21 1.544(15) . ?
C1_21 C2_21 1.558(15) . ?
C2_21 F3_21 1.321(14) . ?
C2_21 F2_21 1.327(14) . ?
C2_21 F1_21 1.329(14) . ?
C3_21 F4_21 1.326(15) . ?
C3_21 F6_21 1.353(14) . ?
C3_21 F5_21 1.356(16) . ?
C4_21 F7_21 1.301(15) . ?
C4_21 F9_21 1.321(16) . ?
C4_21 F8_21 1.359(15) . ?
O1_22 C1_22 1.351(13) . ?
C1_22 C2_22 1.536(13) . ?
C1_22 C3_22 1.539(14) . ?
C1_22 C4_22 1.562(13) . ?
C2_22 F3_22 1.312(13) . ?
C2_22 F2_22 1.320(14) . ?
C2_22 F1_22 1.324(14) . ?
C3_22 F4_22 1.296(13) . ?
C3_22 F6_22 1.316(12) . ?
C3_22 F5_22 1.400(14) . ?
C4_22 F9_22 1.299(14) . ?
C4_22 F8_22 1.331(13) . ?
C4_22 F7_22 1.389(15) . ?
O1_23 C1_23 1.342(8) . ?
C1_23 C4_23 1.509(9) . ?
C1_23 C2_23 1.532(9) . ?
C1_23 C3_23 1.560(9) . ?
C2_23 F2_23 1.319(10) . ?
C2_23 F1_23 1.327(9) . ?
C2_23 F3_23 1.347(10) . ?
C3_23 F4_23 1.300(9) . ?
C3_23 F5_23 1.320(8) . ?
C3_23 F6_23 1.332(9) . ?
C4_23 F8_23 1.310(9) . ?
C4_23 F7_23 1.326(9) . ?
C4_23 F9_23 1.355(9) . ?
C1_24 F1_24 1.347(12) . ?
C1_24 C6_24 1.355(14) . ?
C1_24 C2_24 1.374(13) . ?
C2_24 F2_24 1.342(14) . ?
C2_24 C3_24 1.374(13) . ?
C3_24 C4_24 1.370(14) . ?
C3_24 H3_24 0.9500 . ?
C4_24 C5_24 1.386(14) . ?
C4_24 H4_24 0.9500 . ?
C5_24 C6_24 1.375(14) . ?
C5_24 H5_24 0.9500 . ?
C6_24 H6_24 0.9500 . ?
O1_25 C1_25 1.345(7) . ?
C1_25 C2_25 1.551(8) . ?
C1_25 C3_25 1.555(8) . ?
C1_25 C4_25 1.567(7) . ?
C2_25 F1_25 1.333(7) . ?
C2_25 F2_25 1.335(7) . ?
C2_25 F3_25 1.336(7) . ?
C3_25 F4_25 1.332(7) . ?
C3_25 F6_25 1.335(7) . ?
C3_25 F5_25 1.336(7) . ?
C4_25 F9_25 1.323(7) . ?
C4_25 F7_25 1.332(7) . ?
C4_25 F8_25 1.334(7) . ?
C1_26 F1_26 1.313(9) . ?
C1_26 C2_26 1.367(12) . ?
C1_26 C6_26 1.367(12) . ?
C2_26 F2_26 1.334(10) . ?
C2_26 C3_26 1.370(12) . ?
C3_26 C4_26 1.363(13) . ?
C3_26 H3_26 0.9500 . ?
C4_26 C5_26 1.329(13) . ?
C4_26 H4_26 0.9500 . ?
C5_26 C6_26 1.395(13) . ?
C5_26 H5_26 0.9500 . ?
C6_26 H6_26 0.9500 . ?
C1_27 F1_27 1.293(11) . ?
C1_27 C2_27 1.367(13) . ?
C1_27 C6_27 1.384(12) . ?
C2_27 F2_27 1.297(12) . ?
C2_27 C3_27 1.423(15) . ?
C3_27 C4_27 1.315(15) . ?
C3_27 H3_27 0.9500 . ?
C4_27 C5_27 1.390(15) . ?
C4_27 H4_27 0.9500 . ?
C5_27 C6_27 1.352(14) . ?
C5_27 H5_27 0.9500 . ?
C6_27 H6_27 0.9500 . ?
O1_28 C1_28 1.353(16) . ?
C1_28 C3_28 1.540(15) . ?
C1_28 C4_28 1.549(15) . ?
C1_28 C2_28 1.558(15) . ?
C2_28 F3_28 1.326(17) . ?
C2_28 F2_28 1.332(13) . ?
C2_28 F1_28 1.340(14) . ?
C3_28 F5_28 1.320(17) . ?
C3_28 F6_28 1.347(14) . ?
C3_28 F4_28 1.352(15) . ?
C4_28 F8_28 1.332(17) . ?
C4_28 F7_28 1.333(14) . ?
C4_28 F9_28 1.339(17) . ?
O1_29 C1_29 1.350(14) . ?
C1_29 C4_29 1.547(14) . ?
C1_29 C3_29 1.553(14) . ?
C1_29 C2_29 1.555(13) . ?
C2_29 F3_29 1.316(16) . ?
C2_29 F1_29 1.326(16) . ?
C2_29 F2_29 1.343(12) . ?
C3_29 F4_29 1.330(16) . ?
C3_29 F6_29 1.337(16) . ?
C3_29 F5_29 1.340(14) . ?
C4_29 F7_29 1.328(12) . ?
C4_29 F8_29 1.338(13) . ?
C4_29 F9_29 1.346(15) . ?
O1_30 C1_30 1.354(6) . ?
C1_30 C3_30 1.545(8) . ?
C1_30 C4_30 1.551(8) . ?
C1_30 C2_30 1.563(8) . ?
C2_30 F3_30 1.315(7) . ?
C2_30 F1_30 1.337(7) . ?
C2_30 F2_30 1.343(7) . ?
C3_30 F5_30 1.321(7) . ?
C3_30 F6_30 1.343(7) . ?
C3_30 F4_30 1.345(7) . ?
C4_30 F9_30 1.329(7) . ?
C4_30 F8_30 1.331(7) . ?
C4_30 F7_30 1.343(8) . ?
O1_18 C1_18 1.339(8) . ?
C1_18 C4_18 1.542(10) . ?
C1_18 C2_18 1.548(10) . ?
C1_18 C3_18 1.551(10) . ?
C2_18 F3_18 1.323(9) . ?
C2_18 F2_18 1.332(9) . ?
C2_18 F1_18 1.335(9) . ?
C3_18 F4_18 1.330(9) . ?
C3_18 F6_18 1.330(8) . ?
C3_18 F5_18 1.332(10) . ?
C4_18 F8_18 1.330(8) . ?
C4_18 F7_18 1.331(9) . ?
C4_18 F9_18 1.342(9) . ?
O1_31 C1_31 1.353(16) . ?
C1_31 C2_31 1.550(16) . ?
C1_31 C4_31 1.551(16) . ?
C1_31 C3_31 1.553(16) . ?
C2_31 F1_31 1.326(16) . ?
C2_31 F2_31 1.333(17) . ?
C2_31 F3_31 1.336(17) . ?
C3_31 F4_31 1.321(16) . ?
C3_31 F5_31 1.322(17) . ?
C3_31 F6_31 1.328(17) . ?
C4_31 F7_31 1.334(17) . ?
C4_31 F8_31 1.342(17) . ?
C4_31 F9_31 1.347(17) . ?
O1_32 C1_32 1.342(17) . ?
C1_32 C2_32 1.550(17) . ?
C1_32 C4_32 1.556(16) . ?
C1_32 C3_32 1.564(17) . ?
C2_32 F1_32 1.304(17) . ?
C2_32 F2_32 1.323(18) . ?
C2_32 F3_32 1.382(17) . ?
C3_32 F5_32 1.318(17) . ?
C3_32 F6_32 1.358(17) . ?
C3_32 F4_32 1.377(18) . ?
C4_32 F7_32 1.308(16) . ?
C4_32 F8_32 1.315(15) . ?
C4_32 F9_32 1.336(17) . ?
O1_33 C1_33 1.348(17) . ?
C1_33 C2_33 1.540(16) . ?
C1_33 C4_33 1.550(16) . ?
C1_33 C3_33 1.563(16) . ?
C2_33 F3_33 1.317(16) . ?
C2_33 F2_33 1.341(16) . ?
C2_33 F1_33 1.371(18) . ?
C3_33 F4_33 1.317(17) . ?
C3_33 F6_33 1.338(17) . ?
C3_33 F5_33 1.363(17) . ?
C4_33 F9_33 1.330(16) . ?
C4_33 F8_33 1.349(15) . ?
C4_33 F7_33 1.364(17) . ?
C1_34 F1_34 1.33(2) . ?
C1_34 C6_34 1.361(19) . ?
C1_34 C2_34 1.372(19) . ?
C2_34 F2_34 1.33(2) . ?
C2_34 C3_34 1.372(19) . ?
C3_34 C4_34 1.39(2) . ?
C3_34 H3_34 0.9500 . ?
C4_34 C5_34 1.37(2) . ?
C4_34 H4_34 0.9500 . ?
C5_34 C6_34 1.37(2) . ?
C5_34 H5_34 0.9500 . ?
C6_34 H6_34 0.9500 . ?
O1_35 C1_35 1.358(14) . ?
C1_35 C4_35 1.539(15) . ?
C1_35 C2_35 1.541(15) . ?
C1_35 C3_35 1.555(15) . ?
C2_35 F3_35 1.347(14) . ?
C2_35 F1_35 1.348(13) . ?
C2_35 F2_35 1.350(13) . ?
C3_35 F4_35 1.319(15) . ?
C3_35 F6_35 1.330(14) . ?
C3_35 F5_35 1.341(15) . ?
C4_35 F9_35 1.328(16) . ?
C4_35 F8_35 1.340(15) . ?
C4_35 F7_35 1.358(16) . ?
O1_36 C1_36 1.350(19) . ?
C1_36 C3_36 1.546(18) . ?
C1_36 C2_36 1.550(18) . ?
C1_36 C4_36 1.554(18) . ?
C2_36 F2_36 1.333(19) . ?
C2_36 F1_36 1.335(19) . ?
C2_36 F3_36 1.336(18) . ?
C3_36 F6_36 1.329(19) . ?
C3_36 F4_36 1.331(19) . ?
C3_36 F5_36 1.340(19) . ?
C4_36 F8_36 1.325(19) . ?
C4_36 F9_36 1.330(19) . ?
C4_36 F7_36 1.335(19) . ?
O1_37 C1_37 1.363(18) . ?
C1_37 C4_37 1.544(17) . ?
C1_37 C3_37 1.550(17) . ?
C1_37 C2_37 1.551(17) . ?
C2_37 F3_37 1.326(19) . ?
C2_37 F1_37 1.333(18) . ?
C2_37 F2_37 1.337(19) . ?
C3_37 F5_37 1.325(18) . ?
C3_37 F4_37 1.334(19) . ?
C3_37 F6_37 1.341(18) . ?
C4_37 F9_37 1.327(18) . ?
C4_37 F8_37 1.341(18) . ?
C4_37 F7_37 1.342(18) . ?
O1_38 C1_38 1.352(19) . ?
C1_38 C2_38 1.541(18) . ?
C1_38 C3_38 1.550(18) . ?
C1_38 C4_38 1.552(18) . ?
C2_38 F3_38 1.330(19) . ?
C2_38 F1_38 1.342(19) . ?
C2_38 F2_38 1.350(19) . ?
C3_38 F4_38 1.326(19) . ?
C3_38 F5_38 1.332(19) . ?
C3_38 F6_38 1.335(19) . ?
C4_38 F8_38 1.322(19) . ?
C4_38 F9_38 1.326(19) . ?
C4_38 F7_38 1.339(19) . ?
Mg1_40 N2_40 2.133(6) . ?
Mg1_40 N4_40 2.157(6) . ?
Mg1_40 N3_40 2.158(6) . ?
Mg1_40 N5_40 2.159(6) . ?
Mg1_40 N6_40 2.159(6) . ?
Mg1_40 N1_40 2.164(6) . ?
N1_40 C1_40 1.136(8) . ?
C1_40 C2_40 1.460(10) . ?
N2_40 C5_40 1.145(8) . ?
C2_40 H2A_40 0.9800 . ?
C2_40 H2B_40 0.9800 . ?
C2_40 H2C_40 0.9800 . ?
N3_40 C3_40 1.126(8) . ?
C3_40 C4_40 1.480(10) . ?
N4_40 C7_40 1.136(8) . ?
C4_40 H4A_40 0.9800 . ?
C4_40 H4B_40 0.9800 . ?
C4_40 H4C_40 0.9800 . ?
N5_40 C9_40 1.160(9) . ?
C5_40 C6_40 1.450(10) . ?
N6_40 C11_40 1.138(8) . ?
C7_40 C8_40 1.454(10) . ?
C8_40 H8A_40 0.9800 . ?
C8_40 H8B_40 0.9800 . ?
C8_40 H8C_40 0.9800 . ?
C9_40 C10_40 1.437(9) . ?
C10_40 H10A_40 0.9800 . ?
C10_40 H10B_40 0.9800 . ?
C10_40 H10C_40 0.9800 . ?
C11_40 C12_40 1.451(9) . ?
C12_40 H12A_40 0.9800 . ?
C12_40 H12B_40 0.9800 . ?
C12_40 H12C_40 0.9800 . ?
C6_40 H6A_40 0.9800 . ?
C6_40 H6B_40 0.9800 . ?
C6_40 H6C_40 0.9800 . ?
Mg1_41 N6_41 2.136(6) . ?
Mg1_41 N4_41 2.137(6) . ?
Mg1_41 N2_41 2.145(6) . ?
Mg1_41 N5_41 2.148(6) . ?
Mg1_41 N1_41 2.162(6) . ?
Mg1_41 N3_41 2.178(6) . ?
C1_41 N1_41 1.149(8) . ?
C1_41 C2_41 1.449(10) . ?
N2_41 C3_41 1.115(8) . ?
C2_41 H2A_41 0.9800 . ?
C2_41 H2B_41 0.9800 . ?
C2_41 H2C_41 0.9800 . ?
N3_41 C5_41 1.120(9) . ?
C3_41 C4_41 1.465(9) . ?
N4_41 C7_41 1.141(8) . ?
C4_41 H4A_41 0.9800 . ?
C4_41 H4B_41 0.9800 . ?
C4_41 H4C_41 0.9800 . ?
N5_41 C9_41 1.131(9) . ?
C5_41 C6_41 1.462(10) . ?
N6_41 C11_41 1.133(9) . ?
C7_41 C8_41 1.442(10) . ?
C8_41 H8A_41 0.9800 . ?
C8_41 H8B_41 0.9800 . ?
C8_41 H8C_41 0.9800 . ?
C9_41 C10_41 1.450(11) . ?
C10_41 H10A_41 0.9800 . ?
C10_41 H10B_41 0.9800 . ?
C10_41 H10C_41 0.9800 . ?
C11_41 C12_41 1.441(10) . ?
C12_41 H12A_41 0.9800 . ?
C12_41 H12B_41 0.9800 . ?
C12_41 H12C_41 0.9800 . ?
C6_41 H6A_41 0.9800 . ?
C6_41 H6B_41 0.9800 . ?
C6_41 H6C_41 0.9800 . ?
Mg1_42 N6_42 2.153(6) . ?
Mg1_42 N4_42 2.156(6) . ?
Mg1_42 N2_42 2.156(6) . ?
Mg1_42 N1_42 2.157(6) . ?
Mg1_42 N3_42 2.158(6) . ?
Mg1_42 N5_42 2.162(5) . ?
C1_42 N1_42 1.140(9) . ?
C1_42 C2_42 1.458(11) . ?
N2_42 C3_42 1.128(8) . ?
C2_42 H2A_42 0.9800 . ?
C2_42 H2B_42 0.9800 . ?
C2_42 H2C_42 0.9800 . ?
N3_42 C5_42 1.150(8) . ?
C3_42 C4_42 1.457(9) . ?
N4_42 C7_42 1.139(8) . ?
C4_42 H4A_42 0.9800 . ?
C4_42 H4B_42 0.9800 . ?
C4_42 H4C_42 0.9800 . ?
N5_42 C9_42 1.121(8) . ?
C5_42 C6_42 1.443(10) . ?
N6_42 C11_42 1.127(8) . ?
C6_42 H6A_42 0.9800 . ?
C6_42 H6B_42 0.9800 . ?
C6_42 H6C_42 0.9800 . ?
C7_42 C8_42 1.447(9) . ?
C8_42 H8A_42 0.9800 . ?
C8_42 H8B_42 0.9800 . ?
C8_42 H8C_42 0.9800 . ?
C9_42 C10_42 1.462(9) . ?
C10_42 H10A_42 0.9800 . ?
C10_42 H10B_42 0.9800 . ?
C10_42 H10C_42 0.9800 . ?
C11_42 C12_42 1.463(9) . ?
C12_42 H12A_42 0.9800 . ?
C12_42 H12B_42 0.9800 . ?
C12_42 H12C_42 0.9800 . ?
O1_43 C1_43 1.365(13) . ?
C1_43 C4_43 1.536(14) . ?
C1_43 C2_43 1.558(14) . ?
C1_43 C3_43 1.560(14) . ?
C2_43 F1_43 1.321(13) . ?
C2_43 F3_43 1.322(12) . ?
C2_43 F2_43 1.330(13) . ?
C3_43 F5_43 1.332(15) . ?
C3_43 F6_43 1.333(14) . ?
C3_43 F4_43 1.334(14) . ?
C4_43 F7_43 1.317(14) . ?
C4_43 F9_43 1.342(16) . ?
C4_43 F8_43 1.354(15) . ?
C1_44 F1_44 1.32(2) . ?
C1_44 C2_44 1.369(19) . ?
C1_44 C6_44 1.370(19) . ?
C2_44 F2_44 1.32(2) . ?
C2_44 C3_44 1.369(19) . ?
C3_44 C4_44 1.37(2) . ?
C3_44 H3_44 0.9500 . ?
C4_44 C5_44 1.37(2) . ?
C4_44 H4_44 0.9500 . ?
C5_44 C6_44 1.37(2) . ?
C5_44 H5_44 0.9500 . ?
C6_44 H6_44 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
O1_38 Al01 O1_9 120.6(14) . . ?
O1_38 Al01 O1_8 92.5(11) . . ?
O1_9 Al01 O1_8 109.4(4) . . ?
O1_38 Al01 O1_7 113.3(14) . . ?
O1_9 Al01 O1_7 109.8(3) . . ?
O1_8 Al01 O1_7 109.7(3) . . ?
O1_9 Al01 O1_11 110.2(4) . . ?
O1_8 Al01 O1_11 109.2(4) . . ?
O1_7 Al01 O1_11 108.6(3) . . ?
O1_15 Al02 O1_17 112.0(6) . . ?
O1_15 Al02 O1_21 80.5(5) . . ?
O1_17 Al02 O1_21 117.9(6) . . ?
O1_32 Al02 O1_33 106.7(18) . . ?
O1_15 Al02 O1_22 115.3(9) . . ?
O1_17 Al02 O1_22 107.6(9) . . ?
O1_21 Al02 O1_22 121.3(8) . . ?
O1_32 Al02 O1_43 109.6(14) . . ?
O1_33 Al02 O1_43 113.6(9) . . ?
O1_32 Al02 O1_35 96.2(14) . . ?
O1_33 Al02 O1_35 98.4(8) . . ?
O1_43 Al02 O1_35 129.5(5) . . ?
O1_31 Al03 O1_14 106.2(13) . . ?
O1_31 Al03 O1_20 109.3(14) . . ?
O1_14 Al03 O1_20 113.6(2) . . ?
O1_31 Al03 O1_13 112.6(15) . . ?
O1_14 Al03 O1_13 107.5(2) . . ?
O1_20 Al03 O1_13 107.8(2) . . ?
O1_14 Al03 O1_19 109.3(8) . . ?
O1_20 Al03 O1_19 106.4(9) . . ?
O1_13 Al03 O1_19 112.3(10) . . ?
O1_29 Al04 O1_25 109.3(11) . . ?
O1_29 Al04 O1_5 112.2(12) . . ?
O1_25 Al04 O1_5 107.1(2) . . ?
O1_29 Al04 O1_6 107.3(11) . . ?
O1_25 Al04 O1_6 114.3(2) . . ?
O1_5 Al04 O1_6 106.9(2) . . ?
O1_25 Al04 O1_28 105.2(12) . . ?
O1_5 Al04 O1_28 116.0(14) . . ?
O1_6 Al04 O1_28 107.8(12) . . ?
O1_36 Al05 O1_37 109(3) . . ?
O1_36 Al05 O1_1 108(2) . . ?
O1_37 Al05 O1_1 110.7(18) . . ?
O1_4 Al05 O1_1 113.0(6) . . ?
O1_36 Al05 O1_30 110(2) . . ?
O1_37 Al05 O1_30 110.5(16) . . ?
O1_4 Al05 O1_30 107.2(6) . . ?
O1_1 Al05 O1_30 108.7(2) . . ?
O1_4 Al05 O1_2 107.8(7) . . ?
O1_1 Al05 O1_2 107.3(5) . . ?
O1_30 Al05 O1_2 112.8(5) . . ?
O1_23 Al06 O1_18 107.2(5) . . ?
O1_23 Al06 O1_10 113.2(3) . . ?
O1_18 Al06 O1_10 105.8(3) . . ?
O1_23 Al06 O1_16 110.2(3) . . ?
O1_18 Al06 O1_16 110.6(3) . . ?
O1_10 Al06 O1_16 109.7(2) . . ?
C1_1 O1_1 Al05 147.4(4) . . ?
O1_1 C1_1 C4_1 110.9(4) . . ?
O1_1 C1_1 C2_1 107.1(5) . . ?
C4_1 C1_1 C2_1 109.1(5) . . ?
O1_1 C1_1 C3_1 110.1(5) . . ?
C4_1 C1_1 C3_1 109.9(5) . . ?
C2_1 C1_1 C3_1 109.7(5) . . ?
F3_1 C2_1 F1_1 105.8(6) . . ?
F3_1 C2_1 F2_1 108.4(5) . . ?
F1_1 C2_1 F2_1 106.7(6) . . ?
F3_1 C2_1 C1_1 112.0(5) . . ?
F1_1 C2_1 C1_1 111.3(5) . . ?
F2_1 C2_1 C1_1 112.3(6) . . ?
F4_1 C3_1 F6_1 108.5(6) . . ?
F4_1 C3_1 F5_1 107.8(6) . . ?
F6_1 C3_1 F5_1 106.2(6) . . ?
F4_1 C3_1 C1_1 112.1(5) . . ?
F6_1 C3_1 C1_1 111.7(6) . . ?
F5_1 C3_1 C1_1 110.2(6) . . ?
F9_1 C4_1 F7_1 108.2(5) . . ?
F9_1 C4_1 F8_1 107.4(6) . . ?
F7_1 C4_1 F8_1 107.4(5) . . ?
F9_1 C4_1 C1_1 111.0(5) . . ?
F7_1 C4_1 C1_1 110.5(5) . . ?
F8_1 C4_1 C1_1 112.1(5) . . ?
C1_2 O1_2 Al05 144.9(10) . . ?
O1_2 C1_2 C3_2 111.1(8) . . ?
O1_2 C1_2 C2_2 112.0(8) . . ?
C3_2 C1_2 C2_2 108.4(6) . . ?
O1_2 C1_2 C4_2 107.6(8) . . ?
C3_2 C1_2 C4_2 109.4(7) . . ?
C2_2 C1_2 C4_2 108.4(6) . . ?
F3_2 C2_2 F1_2 108.3(8) . . ?
F3_2 C2_2 F2_2 106.7(7) . . ?
F1_2 C2_2 F2_2 106.6(8) . . ?
F3_2 C2_2 C1_2 111.6(6) . . ?
F1_2 C2_2 C1_2 110.1(8) . . ?
F2_2 C2_2 C1_2 113.2(7) . . ?
F5_2 C3_2 F4_2 107.4(8) . . ?
F5_2 C3_2 F6_2 108.1(8) . . ?
F4_2 C3_2 F6_2 105.6(7) . . ?
F5_2 C3_2 C1_2 110.7(8) . . ?
F4_2 C3_2 C1_2 111.0(7) . . ?
F6_2 C3_2 C1_2 113.7(7) . . ?
F7_2 C4_2 F9_2 108.1(9) . . ?
F7_2 C4_2 F8_2 107.8(8) . . ?
F9_2 C4_2 F8_2 106.7(8) . . ?
F7_2 C4_2 C1_2 110.5(8) . . ?
F9_2 C4_2 C1_2 111.0(7) . . ?
F8_2 C4_2 C1_2 112.5(7) . . ?
C1_4 O1_4 Al05 143.3(13) . . ?
O1_4 C1_4 C2_4 106.9(10) . . ?
O1_4 C1_4 C3_4 112.0(10) . . ?
C2_4 C1_4 C3_4 108.9(8) . . ?
O1_4 C1_4 C4_4 111.0(10) . . ?
C2_4 C1_4 C4_4 109.0(8) . . ?
C3_4 C1_4 C4_4 108.8(8) . . ?
F3_4 C2_4 F1_4 109.0(9) . . ?
F3_4 C2_4 F2_4 106.6(11) . . ?
F1_4 C2_4 F2_4 107.5(10) . . ?
F3_4 C2_4 C1_4 111.8(10) . . ?
F1_4 C2_4 C1_4 110.2(8) . . ?
F2_4 C2_4 C1_4 111.6(11) . . ?
F5_4 C3_4 F6_4 108.9(10) . . ?
F5_4 C3_4 F4_4 106.8(8) . . ?
F6_4 C3_4 F4_4 106.1(11) . . ?
F5_4 C3_4 C1_4 112.1(8) . . ?
F6_4 C3_4 C1_4 112.5(10) . . ?
F4_4 C3_4 C1_4 110.1(9) . . ?
F9_4 C4_4 F8_4 108.0(11) . . ?
F9_4 C4_4 F7_4 108.4(9) . . ?
F8_4 C4_4 F7_4 106.8(10) . . ?
F9_4 C4_4 C1_4 110.3(9) . . ?
F8_4 C4_4 C1_4 112.4(10) . . ?
F7_4 C4_4 C1_4 110.7(7) . . ?
C1_5 O1_5 Al04 145.4(4) . . ?
O1_5 C1_5 C3_5 110.4(5) . . ?
O1_5 C1_5 C2_5 111.1(5) . . ?
C3_5 C1_5 C2_5 108.8(5) . . ?
O1_5 C1_5 C4_5 107.4(5) . . ?
C3_5 C1_5 C4_5 110.4(5) . . ?
C2_5 C1_5 C4_5 108.7(5) . . ?
F3_5 C2_5 F1_5 107.1(5) . . ?
F3_5 C2_5 F2_5 107.1(5) . . ?
F1_5 C2_5 F2_5 107.6(5) . . ?
F3_5 C2_5 C1_5 112.0(5) . . ?
F1_5 C2_5 C1_5 110.6(5) . . ?
F2_5 C2_5 C1_5 112.3(5) . . ?
F5_5 C3_5 F4_5 107.1(5) . . ?
F5_5 C3_5 F6_5 107.9(5) . . ?
F4_5 C3_5 F6_5 107.0(5) . . ?
F5_5 C3_5 C1_5 111.4(5) . . ?
F4_5 C3_5 C1_5 110.3(5) . . ?
F6_5 C3_5 C1_5 112.9(5) . . ?
F9_5 C4_5 F7_5 108.1(6) . . ?
F9_5 C4_5 F8_5 108.7(5) . . ?
F7_5 C4_5 F8_5 106.5(6) . . ?
F9_5 C4_5 C1_5 111.7(6) . . ?
F7_5 C4_5 C1_5 109.8(5) . . ?
F8_5 C4_5 C1_5 111.9(5) . . ?
C1_6 O1_6 Al04 146.8(4) . . ?
O1_6 C1_6 C4_6 110.6(5) . . ?
O1_6 C1_6 C3_6 110.3(5) . . ?
C4_6 C1_6 C3_6 110.1(5) . . ?
O1_6 C1_6 C2_6 106.4(5) . . ?
C4_6 C1_6 C2_6 108.9(5) . . ?
C3_6 C1_6 C2_6 110.5(5) . . ?
F1_6 C2_6 F2_6 108.3(5) . . ?
F1_6 C2_6 F3_6 107.6(6) . . ?
F2_6 C2_6 F3_6 106.1(6) . . ?
F1_6 C2_6 C1_6 111.9(6) . . ?
F2_6 C2_6 C1_6 111.9(6) . . ?
F3_6 C2_6 C1_6 110.8(5) . . ?
F4_6 C3_6 F5_6 107.8(6) . . ?
F4_6 C3_6 F6_6 108.5(6) . . ?
F5_6 C3_6 F6_6 106.7(6) . . ?
F4_6 C3_6 C1_6 110.8(5) . . ?
F5_6 C3_6 C1_6 111.5(6) . . ?
F6_6 C3_6 C1_6 111.3(6) . . ?
F9_6 C4_6 F7_6 106.8(6) . . ?
F9_6 C4_6 F8_6 108.3(6) . . ?
F7_6 C4_6 F8_6 107.0(5) . . ?
F9_6 C4_6 C1_6 111.7(5) . . ?
F7_6 C4_6 C1_6 110.9(5) . . ?
F8_6 C4_6 C1_6 112.0(6) . . ?
C1_7 O1_7 Al01 147.7(4) . . ?
O1_7 C1_7 C3_7 110.3(5) . . ?
O1_7 C1_7 C2_7 107.5(5) . . ?
C3_7 C1_7 C2_7 109.9(5) . . ?
O1_7 C1_7 C4_7 110.7(5) . . ?
C3_7 C1_7 C4_7 109.6(5) . . ?
C2_7 C1_7 C4_7 108.8(5) . . ?
F3_7 C2_7 F1_7 107.0(6) . . ?
F3_7 C2_7 F2_7 107.1(6) . . ?
F1_7 C2_7 F2_7 107.7(5) . . ?
F3_7 C2_7 C1_7 110.7(5) . . ?
F1_7 C2_7 C1_7 111.6(6) . . ?
F2_7 C2_7 C1_7 112.5(5) . . ?
F4_7 C3_7 F6_7 108.1(6) . . ?
F4_7 C3_7 F5_7 107.3(6) . . ?
F6_7 C3_7 F5_7 107.6(6) . . ?
F4_7 C3_7 C1_7 110.7(5) . . ?
F6_7 C3_7 C1_7 112.3(6) . . ?
F5_7 C3_7 C1_7 110.6(6) . . ?
F9_7 C4_7 F8_7 107.9(6) . . ?
F9_7 C4_7 F7_7 108.0(6) . . ?
F8_7 C4_7 F7_7 107.9(6) . . ?
F9_7 C4_7 C1_7 110.8(6) . . ?
F8_7 C4_7 C1_7 111.4(6) . . ?
F7_7 C4_7 C1_7 110.7(5) . . ?
C1_8 O1_8 Al01 152.7(6) . . ?
O1_8 C1_8 C3_8 114.4(6) . . ?
O1_8 C1_8 C2_8 110.0(5) . . ?
C3_8 C1_8 C2_8 109.0(6) . . ?
O1_8 C1_8 C4_8 105.2(6) . . ?
C3_8 C1_8 C4_8 108.6(5) . . ?
C2_8 C1_8 C4_8 109.4(5) . . ?
F3_8 C2_8 F1_8 106.9(6) . . ?
F3_8 C2_8 F2_8 109.0(5) . . ?
F1_8 C2_8 F2_8 107.3(5) . . ?
F3_8 C2_8 C1_8 110.8(5) . . ?
F1_8 C2_8 C1_8 110.4(5) . . ?
F2_8 C2_8 C1_8 112.3(5) . . ?
F5_8 C3_8 F4_8 107.2(6) . . ?
F5_8 C3_8 F6_8 107.9(7) . . ?
F4_8 C3_8 F6_8 107.0(6) . . ?
F5_8 C3_8 C1_8 111.4(6) . . ?
F4_8 C3_8 C1_8 111.0(6) . . ?
F6_8 C3_8 C1_8 112.0(5) . . ?
F8_8 C4_8 F7_8 108.7(6) . . ?
F8_8 C4_8 F9_8 105.0(7) . . ?
F7_8 C4_8 F9_8 106.5(5) . . ?
F8_8 C4_8 C1_8 113.4(5) . . ?
F7_8 C4_8 C1_8 110.4(6) . . ?
F9_8 C4_8 C1_8 112.3(6) . . ?
C1_9 O1_9 Al01 152.8(5) . . ?
O1_9 C1_9 C3_9 112.3(6) . . ?
O1_9 C1_9 C4_9 110.6(5) . . ?
C3_9 C1_9 C4_9 110.7(6) . . ?
O1_9 C1_9 C2_9 104.8(6) . . ?
C3_9 C1_9 C2_9 109.0(6) . . ?
C4_9 C1_9 C2_9 109.1(6) . . ?
F2_9 C2_9 F1_9 105.9(7) . . ?
F2_9 C2_9 F3_9 106.7(6) . . ?
F1_9 C2_9 F3_9 106.7(7) . . ?
F2_9 C2_9 C1_9 113.8(7) . . ?
F1_9 C2_9 C1_9 112.2(6) . . ?
F3_9 C2_9 C1_9 111.2(6) . . ?
F6_9 C3_9 F4_9 108.9(9) . . ?
F6_9 C3_9 F5_9 107.5(8) . . ?
F4_9 C3_9 F5_9 109.1(8) . . ?
F6_9 C3_9 C1_9 111.5(7) . . ?
F4_9 C3_9 C1_9 108.8(8) . . ?
F5_9 C3_9 C1_9 111.1(7) . . ?
F9_9 C4_9 F7_9 108.2(6) . . ?
F9_9 C4_9 F8_9 105.7(6) . . ?
F7_9 C4_9 F8_9 108.1(6) . . ?
F9_9 C4_9 C1_9 112.0(6) . . ?
F7_9 C4_9 C1_9 110.7(6) . . ?
F8_9 C4_9 C1_9 112.0(6) . . ?
C1_10 O1_10 Al06 149.3(4) . . ?
O1_10 C1_10 C3_10 108.8(5) . . ?
O1_10 C1_10 C2_10 112.6(5) . . ?
C3_10 C1_10 C2_10 109.8(5) . . ?
O1_10 C1_10 C4_10 108.5(5) . . ?
C3_10 C1_10 C4_10 108.8(6) . . ?
C2_10 C1_10 C4_10 108.2(6) . . ?
F3_10 C2_10 F2_10 108.2(6) . . ?
F3_10 C2_10 F1_10 105.9(5) . . ?
F2_10 C2_10 F1_10 107.9(5) . . ?
F3_10 C2_10 C1_10 110.1(5) . . ?
F2_10 C2_10 C1_10 112.8(5) . . ?
F1_10 C2_10 C1_10 111.7(5) . . ?
F4_10 C3_10 F5_10 107.8(7) . . ?
F4_10 C3_10 F6_10 107.4(6) . . ?
F5_10 C3_10 F6_10 108.0(6) . . ?
F4_10 C3_10 C1_10 111.6(6) . . ?
F5_10 C3_10 C1_10 110.1(6) . . ?
F6_10 C3_10 C1_10 111.8(6) . . ?
F8_10 C4_10 F7_10 107.8(7) . . ?
F8_10 C4_10 F9_10 107.9(8) . . ?
F7_10 C4_10 F9_10 107.9(7) . . ?
F8_10 C4_10 C1_10 112.2(6) . . ?
F7_10 C4_10 C1_10 110.3(7) . . ?
F9_10 C4_10 C1_10 110.6(7) . . ?
C1_11 O1_11 Al01 146.8(7) . . ?
O1_11 C1_11 C4_11 107.2(7) . . ?
O1_11 C1_11 C3_11 110.5(7) . . ?
C4_11 C1_11 C3_11 110.8(7) . . ?
O1_11 C1_11 C2_11 110.8(7) . . ?
C4_11 C1_11 C2_11 108.2(6) . . ?
C3_11 C1_11 C2_11 109.3(7) . . ?
F1_11 C2_11 F3_11 107.7(8) . . ?
F1_11 C2_11 F2_11 108.3(8) . . ?
F3_11 C2_11 F2_11 107.3(7) . . ?
F1_11 C2_11 C1_11 110.2(7) . . ?
F3_11 C2_11 C1_11 110.9(7) . . ?
F2_11 C2_11 C1_11 112.3(7) . . ?
F5_11 C3_11 F6_11 107.3(9) . . ?
F5_11 C3_11 F4_11 107.7(9) . . ?
F6_11 C3_11 F4_11 106.4(9) . . ?
F5_11 C3_11 C1_11 111.7(9) . . ?
F6_11 C3_11 C1_11 113.1(9) . . ?
F4_11 C3_11 C1_11 110.5(7) . . ?
F9_11 C4_11 F7_11 106.2(8) . . ?
F9_11 C4_11 F8_11 107.4(7) . . ?
F7_11 C4_11 F8_11 106.4(7) . . ?
F9_11 C4_11 C1_11 112.3(7) . . ?
F7_11 C4_11 C1_11 111.2(7) . . ?
F8_11 C4_11 C1_11 112.9(7) . . ?
C1_13 O1_13 Al03 147.0(4) . . ?
O1_13 C1_13 C4_13 111.1(5) . . ?
O1_13 C1_13 C3_13 107.7(5) . . ?
C4_13 C1_13 C3_13 108.9(6) . . ?
O1_13 C1_13 C2_13 110.6(5) . . ?
C4_13 C1_13 C2_13 109.1(5) . . ?
C3_13 C1_13 C2_13 109.5(5) . . ?
F3_13 C2_13 F1_13 108.8(6) . . ?
F3_13 C2_13 F2_13 107.8(6) . . ?
F1_13 C2_13 F2_13 106.4(5) . . ?
F3_13 C2_13 C1_13 110.8(5) . . ?
F1_13 C2_13 C1_13 111.2(6) . . ?
F2_13 C2_13 C1_13 111.7(6) . . ?
F4_13 C3_13 F6_13 108.4(7) . . ?
F4_13 C3_13 F5_13 108.1(6) . . ?
F6_13 C3_13 F5_13 108.0(6) . . ?
F4_13 C3_13 C1_13 110.2(6) . . ?
F6_13 C3_13 C1_13 111.7(6) . . ?
F5_13 C3_13 C1_13 110.4(6) . . ?
F7_13 C4_13 F8_13 107.7(7) . . ?
F7_13 C4_13 F9_13 107.2(6) . . ?
F8_13 C4_13 F9_13 107.8(6) . . ?
F7_13 C4_13 C1_13 111.3(6) . . ?
F8_13 C4_13 C1_13 112.3(6) . . ?
F9_13 C4_13 C1_13 110.2(6) . . ?
C1_14 O1_14 Al03 148.4(4) . . ?
O1_14 C1_14 C3_14 108.6(5) . . ?
O1_14 C1_14 C4_14 110.5(5) . . ?
C3_14 C1_14 C4_14 109.1(6) . . ?
O1_14 C1_14 C2_14 110.1(5) . . ?
C3_14 C1_14 C2_14 109.8(6) . . ?
C4_14 C1_14 C2_14 108.6(6) . . ?
F3_14 C2_14 F1_14 109.1(7) . . ?
F3_14 C2_14 F2_14 107.5(7) . . ?
F1_14 C2_14 F2_14 106.7(6) . . ?
F3_14 C2_14 C1_14 111.2(6) . . ?
F1_14 C2_14 C1_14 111.9(6) . . ?
F2_14 C2_14 C1_14 110.2(6) . . ?
F6_14 C3_14 F4_14 106.7(7) . . ?
F6_14 C3_14 F5_14 108.9(6) . . ?
F4_14 C3_14 F5_14 107.4(6) . . ?
F6_14 C3_14 C1_14 112.6(6) . . ?
F4_14 C3_14 C1_14 110.5(6) . . ?
F5_14 C3_14 C1_14 110.5(6) . . ?
F7_14 C4_14 F9_14 107.3(6) . . ?
F7_14 C4_14 F8_14 108.0(6) . . ?
F9_14 C4_14 F8_14 106.4(5) . . ?
F7_14 C4_14 C1_14 111.5(6) . . ?
F9_14 C4_14 C1_14 110.6(5) . . ?
F8_14 C4_14 C1_14 112.8(6) . . ?
C1_15 O1_15 Al02 144.6(10) . . ?
O1_15 C1_15 C4_15 112.4(11) . . ?
O1_15 C1_15 C2_15 100.5(12) . . ?
C4_15 C1_15 C2_15 115.4(13) . . ?
O1_15 C1_15 C3_15 110.5(12) . . ?
C4_15 C1_15 C3_15 109.7(12) . . ?
C2_15 C1_15 C3_15 108.1(13) . . ?
F1_15 C2_15 F2_15 108.9(18) . . ?
F1_15 C2_15 F3_15 110(2) . . ?
F2_15 C2_15 F3_15 107.3(14) . . ?
F1_15 C2_15 C1_15 112.2(19) . . ?
F2_15 C2_15 C1_15 113.1(15) . . ?
F3_15 C2_15 C1_15 105.3(14) . . ?
F4_15 C3_15 F6_15 107.6(19) . . ?
F4_15 C3_15 F5_15 107.2(18) . . ?
F6_15 C3_15 F5_15 108.8(14) . . ?
F4_15 C3_15 C1_15 110.4(19) . . ?
F6_15 C3_15 C1_15 111.7(14) . . ?
F5_15 C3_15 C1_15 111.0(13) . . ?
F9_15 C4_15 F7_15 106.4(11) . . ?
F9_15 C4_15 F8_15 107.6(11) . . ?
F7_15 C4_15 F8_15 108.1(10) . . ?
F9_15 C4_15 C1_15 110.7(10) . . ?
F7_15 C4_15 C1_15 111.0(11) . . ?
F8_15 C4_15 C1_15 112.7(12) . . ?
C1_16 O1_16 Al06 149.1(4) . . ?
O1_16 C1_16 C3_16 109.4(6) . . ?
O1_16 C1_16 C4_16 109.4(6) . . ?
C3_16 C1_16 C4_16 110.4(6) . . ?
O1_16 C1_16 C2_16 110.9(6) . . ?
C3_16 C1_16 C2_16 109.0(6) . . ?
C4_16 C1_16 C2_16 107.8(6) . . ?
F1_16 C2_16 F2_16 108.2(6) . . ?
F1_16 C2_16 F3_16 107.4(7) . . ?
F2_16 C2_16 F3_16 107.3(7) . . ?
F1_16 C2_16 C1_16 111.3(7) . . ?
F2_16 C2_16 C1_16 111.6(7) . . ?
F3_16 C2_16 C1_16 110.8(6) . . ?
F6_16 C3_16 F5_16 106.2(8) . . ?
F6_16 C3_16 F4_16 109.0(7) . . ?
F5_16 C3_16 F4_16 108.8(7) . . ?
F6_16 C3_16 C1_16 114.1(7) . . ?
F5_16 C3_16 C1_16 110.4(7) . . ?
F4_16 C3_16 C1_16 108.2(7) . . ?
F9_16 C4_16 F8_16 108.2(8) . . ?
F9_16 C4_16 F7_16 111.5(9) . . ?
F8_16 C4_16 F7_16 108.2(8) . . ?
F9_16 C4_16 C1_16 109.3(7) . . ?
F8_16 C4_16 C1_16 111.5(8) . . ?
F7_16 C4_16 C1_16 108.1(7) . . ?
C1_17 O1_17 Al02 148.2(14) . . ?
O1_17 C1_17 C2_17 108.9(11) . . ?
O1_17 C1_17 C4_17 111.9(11) . . ?
C2_17 C1_17 C4_17 110.0(9) . . ?
O1_17 C1_17 C3_17 109.4(10) . . ?
C2_17 C1_17 C3_17 108.7(8) . . ?
C4_17 C1_17 C3_17 107.9(10) . . ?
F3_17 C2_17 F1_17 107.9(11) . . ?
F3_17 C2_17 F2_17 107.1(12) . . ?
F1_17 C2_17 F2_17 102.7(11) . . ?
F3_17 C2_17 C1_17 112.9(9) . . ?
F1_17 C2_17 C1_17 111.2(9) . . ?
F2_17 C2_17 C1_17 114.4(11) . . ?
F6_17 C3_17 F4_17 111.1(10) . . ?
F6_17 C3_17 F5_17 107.5(11) . . ?
F4_17 C3_17 F5_17 103.8(11) . . ?
F6_17 C3_17 C1_17 115.0(11) . . ?
F4_17 C3_17 C1_17 109.7(9) . . ?
F5_17 C3_17 C1_17 109.0(10) . . ?
F9_17 C4_17 F8_17 109.7(11) . . ?
F9_17 C4_17 F7_17 103.2(13) . . ?
F8_17 C4_17 F7_17 107.9(14) . . ?
F9_17 C4_17 C1_17 112.9(11) . . ?
F8_17 C4_17 C1_17 110.8(10) . . ?
F7_17 C4_17 C1_17 112.0(12) . . ?
C1_19 O1_19 Al03 145(2) . . ?
O1_19 C1_19 C4_19 111.5(14) . . ?
O1_19 C1_19 C3_19 112.0(16) . . ?
C4_19 C1_19 C3_19 109.0(11) . . ?
O1_19 C1_19 C2_19 106.4(14) . . ?
C4_19 C1_19 C2_19 108.0(11) . . ?
C3_19 C1_19 C2_19 109.8(11) . . ?
F1_19 C2_19 F2_19 107.3(15) . . ?
F1_19 C2_19 F3_19 107.3(13) . . ?
F2_19 C2_19 F3_19 107.1(16) . . ?
F1_19 C2_19 C1_19 110.7(11) . . ?
F2_19 C2_19 C1_19 114.2(17) . . ?
F3_19 C2_19 C1_19 109.9(11) . . ?
F4_19 C3_19 F6_19 109.5(17) . . ?
F4_19 C3_19 F5_19 107.9(12) . . ?
F6_19 C3_19 F5_19 108.4(16) . . ?
F4_19 C3_19 C1_19 110.5(11) . . ?
F6_19 C3_19 C1_19 111.2(16) . . ?
F5_19 C3_19 C1_19 109.3(11) . . ?
F7_19 C4_19 F9_19 107.8(12) . . ?
F7_19 C4_19 F8_19 108.7(16) . . ?
F9_19 C4_19 F8_19 108.8(17) . . ?
F7_19 C4_19 C1_19 110.8(11) . . ?
F9_19 C4_19 C1_19 109.7(11) . . ?
F8_19 C4_19 C1_19 111.0(16) . . ?
C1_20 O1_20 Al03 146.1(4) . . ?
O1_20 C1_20 C3_20 111.5(5) . . ?
O1_20 C1_20 C2_20 107.7(5) . . ?
C3_20 C1_20 C2_20 109.8(6) . . ?
O1_20 C1_20 C4_20 110.8(5) . . ?
C3_20 C1_20 C4_20 109.6(6) . . ?
C2_20 C1_20 C4_20 107.4(6) . . ?
F3_20 C2_20 F1_20 109.0(7) . . ?
F3_20 C2_20 F2_20 106.1(7) . . ?
F1_20 C2_20 F2_20 108.4(7) . . ?
F3_20 C2_20 C1_20 110.0(6) . . ?
F1_20 C2_20 C1_20 110.6(7) . . ?
F2_20 C2_20 C1_20 112.6(7) . . ?
F4_20 C3_20 F6_20 106.7(6) . . ?
F4_20 C3_20 F5_20 108.3(6) . . ?
F6_20 C3_20 F5_20 108.5(6) . . ?
F4_20 C3_20 C1_20 110.3(6) . . ?
F6_20 C3_20 C1_20 112.6(6) . . ?
F5_20 C3_20 C1_20 110.4(6) . . ?
F9_20 C4_20 F7_20 108.9(6) . . ?
F9_20 C4_20 F8_20 107.9(6) . . ?
F7_20 C4_20 F8_20 107.5(6) . . ?
F9_20 C4_20 C1_20 111.0(6) . . ?
F7_20 C4_20 C1_20 110.0(5) . . ?
F8_20 C4_20 C1_20 111.5(6) . . ?
C1_21 O1_21 Al02 148.5(10) . . ?
O1_21 C1_21 C3_21 112.8(11) . . ?
O1_21 C1_21 C4_21 110.2(12) . . ?
C3_21 C1_21 C4_21 116.3(12) . . ?
O1_21 C1_21 C2_21 109.8(11) . . ?
C3_21 C1_21 C2_21 110.2(11) . . ?
C4_21 C1_21 C2_21 96.3(11) . . ?
F3_21 C2_21 F2_21 107.6(12) . . ?
F3_21 C2_21 F1_21 109.4(12) . . ?
F2_21 C2_21 F1_21 108.6(11) . . ?
F3_21 C2_21 C1_21 108.7(11) . . ?
F2_21 C2_21 C1_21 112.1(11) . . ?
F1_21 C2_21 C1_21 110.3(11) . . ?
F4_21 C3_21 F6_21 106.0(12) . . ?
F4_21 C3_21 F5_21 106.3(17) . . ?
F6_21 C3_21 F5_21 107.3(14) . . ?
F4_21 C3_21 C1_21 112.0(12) . . ?
F6_21 C3_21 C1_21 116.0(13) . . ?
F5_21 C3_21 C1_21 108.9(15) . . ?
F7_21 C4_21 F9_21 111.2(19) . . ?
F7_21 C4_21 F8_21 109.2(14) . . ?
F9_21 C4_21 F8_21 109.8(18) . . ?
F7_21 C4_21 C1_21 111.5(13) . . ?
F9_21 C4_21 C1_21 109.1(19) . . ?
F8_21 C4_21 C1_21 105.9(12) . . ?
C1_22 O1_22 Al02 146.5(17) . . ?
O1_22 C1_22 C2_22 112.2(13) . . ?
O1_22 C1_22 C3_22 109.8(13) . . ?
C2_22 C1_22 C3_22 110.4(10) . . ?
O1_22 C1_22 C4_22 107.0(12) . . ?
C2_22 C1_22 C4_22 109.8(9) . . ?
C3_22 C1_22 C4_22 107.4(10) . . ?
F3_22 C2_22 F2_22 107.3(11) . . ?
F3_22 C2_22 F1_22 104.2(12) . . ?
F2_22 C2_22 F1_22 107.0(12) . . ?
F3_22 C2_22 C1_22 112.6(9) . . ?
F2_22 C2_22 C1_22 115.6(11) . . ?
F1_22 C2_22 C1_22 109.4(10) . . ?
F4_22 C3_22 F6_22 110.0(11) . . ?
F4_22 C3_22 F5_22 108.1(11) . . ?
F6_22 C3_22 F5_22 105.2(10) . . ?
F4_22 C3_22 C1_22 113.5(10) . . ?
F6_22 C3_22 C1_22 113.7(10) . . ?
F5_22 C3_22 C1_22 105.8(9) . . ?
F9_22 C4_22 F8_22 110.1(11) . . ?
F9_22 C4_22 F7_22 108.8(12) . . ?
F8_22 C4_22 F7_22 104.7(12) . . ?
F9_22 C4_22 C1_22 112.4(11) . . ?
F8_22 C4_22 C1_22 112.5(10) . . ?
F7_22 C4_22 C1_22 107.9(11) . . ?
C1_23 O1_23 Al06 160.4(8) . . ?
O1_23 C1_23 C4_23 110.6(6) . . ?
O1_23 C1_23 C2_23 110.4(6) . . ?
C4_23 C1_23 C2_23 112.0(6) . . ?
O1_23 C1_23 C3_23 104.7(6) . . ?
C4_23 C1_23 C3_23 109.6(6) . . ?
C2_23 C1_23 C3_23 109.3(6) . . ?
F2_23 C2_23 F1_23 107.1(8) . . ?
F2_23 C2_23 F3_23 107.5(7) . . ?
F1_23 C2_23 F3_23 108.6(9) . . ?
F2_23 C2_23 C1_23 112.6(8) . . ?
F1_23 C2_23 C1_23 110.1(6) . . ?
F3_23 C2_23 C1_23 110.8(7) . . ?
F4_23 C3_23 F5_23 108.8(6) . . ?
F4_23 C3_23 F6_23 107.9(7) . . ?
F5_23 C3_23 F6_23 106.7(7) . . ?
F4_23 C3_23 C1_23 110.6(6) . . ?
F5_23 C3_23 C1_23 111.9(6) . . ?
F6_23 C3_23 C1_23 110.8(6) . . ?
F8_23 C4_23 F7_23 106.8(8) . . ?
F8_23 C4_23 F9_23 108.3(7) . . ?
F7_23 C4_23 F9_23 108.2(6) . . ?
F8_23 C4_23 C1_23 112.0(6) . . ?
F7_23 C4_23 C1_23 113.3(6) . . ?
F9_23 C4_23 C1_23 108.1(7) . . ?
F1_24 C1_24 C6_24 121.0(12) . . ?
F1_24 C1_24 C2_24 119.2(12) . . ?
C6_24 C1_24 C2_24 119.7(11) . . ?
F2_24 C2_24 C3_24 121.8(12) . . ?
F2_24 C2_24 C1_24 117.5(12) . . ?
C3_24 C2_24 C1_24 120.7(11) . . ?
C4_24 C3_24 C2_24 119.2(11) . . ?
C4_24 C3_24 H3_24 120.4 . . ?
C2_24 C3_24 H3_24 120.4 . . ?
C3_24 C4_24 C5_24 120.4(11) . . ?
C3_24 C4_24 H4_24 119.8 . . ?
C5_24 C4_24 H4_24 119.8 . . ?
C6_24 C5_24 C4_24 119.0(12) . . ?
C6_24 C5_24 H5_24 120.5 . . ?
C4_24 C5_24 H5_24 120.5 . . ?
C1_24 C6_24 C5_24 120.9(13) . . ?
C1_24 C6_24 H6_24 119.6 . . ?
C5_24 C6_24 H6_24 119.6 . . ?
C1_25 O1_25 Al04 148.7(4) . . ?
O1_25 C1_25 C2_25 112.1(5) . . ?
O1_25 C1_25 C3_25 108.6(5) . . ?
C2_25 C1_25 C3_25 108.7(5) . . ?
O1_25 C1_25 C4_25 109.8(5) . . ?
C2_25 C1_25 C4_25 108.6(5) . . ?
C3_25 C1_25 C4_25 109.0(5) . . ?
F1_25 C2_25 F2_25 107.9(5) . . ?
F1_25 C2_25 F3_25 107.4(5) . . ?
F2_25 C2_25 F3_25 107.3(5) . . ?
F1_25 C2_25 C1_25 111.5(5) . . ?
F2_25 C2_25 C1_25 113.3(5) . . ?
F3_25 C2_25 C1_25 109.3(5) . . ?
F4_25 C3_25 F6_25 108.0(5) . . ?
F4_25 C3_25 F5_25 107.2(5) . . ?
F6_25 C3_25 F5_25 108.0(5) . . ?
F4_25 C3_25 C1_25 110.1(5) . . ?
F6_25 C3_25 C1_25 113.5(5) . . ?
F5_25 C3_25 C1_25 109.9(5) . . ?
F9_25 C4_25 F7_25 108.1(5) . . ?
F9_25 C4_25 F8_25 108.3(5) . . ?
F7_25 C4_25 F8_25 108.0(5) . . ?
F9_25 C4_25 C1_25 110.0(5) . . ?
F7_25 C4_25 C1_25 110.4(5) . . ?
F8_25 C4_25 C1_25 111.8(5) . . ?
F1_26 C1_26 C2_26 120.1(9) . . ?
F1_26 C1_26 C6_26 121.0(10) . . ?
C2_26 C1_26 C6_26 118.9(8) . . ?
F2_26 C2_26 C1_26 118.1(9) . . ?
F2_26 C2_26 C3_26 121.1(10) . . ?
C1_26 C2_26 C3_26 120.9(8) . . ?
C4_26 C3_26 C2_26 119.2(10) . . ?
C4_26 C3_26 H3_26 120.4 . . ?
C2_26 C3_26 H3_26 120.4 . . ?
C5_26 C4_26 C3_26 121.3(10) . . ?
C5_26 C4_26 H4_26 119.3 . . ?
C3_26 C4_26 H4_26 119.3 . . ?
C4_26 C5_26 C6_26 119.8(10) . . ?
C4_26 C5_26 H5_26 120.1 . . ?
C6_26 C5_26 H5_26 120.1 . . ?
C1_26 C6_26 C5_26 119.9(9) . . ?
C1_26 C6_26 H6_26 120.0 . . ?
C5_26 C6_26 H6_26 120.0 . . ?
F1_27 C1_27 C2_27 120.8(12) . . ?
F1_27 C1_27 C6_27 115.6(12) . . ?
C2_27 C1_27 C6_27 123.6(11) . . ?
F2_27 C2_27 C1_27 126.8(14) . . ?
F2_27 C2_27 C3_27 114.6(14) . . ?
C1_27 C2_27 C3_27 118.5(12) . . ?
C4_27 C3_27 C2_27 119.5(15) . . ?
C4_27 C3_27 H3_27 120.2 . . ?
C2_27 C3_27 H3_27 120.2 . . ?
C3_27 C4_27 C5_27 118.9(15) . . ?
C3_27 C4_27 H4_27 120.6 . . ?
C5_27 C4_27 H4_27 120.6 . . ?
C6_27 C5_27 C4_27 125.5(14) . . ?
C6_27 C5_27 H5_27 117.2 . . ?
C4_27 C5_27 H5_27 117.2 . . ?
C5_27 C6_27 C1_27 113.8(12) . . ?
C5_27 C6_27 H6_27 123.1 . . ?
C1_27 C6_27 H6_27 123.1 . . ?
C1_28 O1_28 Al04 151(3) . . ?
O1_28 C1_28 C3_28 111(2) . . ?
O1_28 C1_28 C4_28 110.8(19) . . ?
C3_28 C1_28 C4_28 110.1(11) . . ?
O1_28 C1_28 C2_28 107.1(19) . . ?
C3_28 C1_28 C2_28 107.6(11) . . ?
C4_28 C1_28 C2_28 110.1(11) . . ?
F3_28 C2_28 F2_28 108.3(17) . . ?
F3_28 C2_28 F1_28 109.5(15) . . ?
F2_28 C2_28 F1_28 106.4(11) . . ?
F3_28 C2_28 C1_28 110.1(16) . . ?
F2_28 C2_28 C1_28 112.4(11) . . ?
F1_28 C2_28 C1_28 110.1(10) . . ?
F5_28 C3_28 F6_28 107.9(18) . . ?
F5_28 C3_28 F4_28 105.3(17) . . ?
F6_28 C3_28 F4_28 106.5(15) . . ?
F5_28 C3_28 C1_28 113.4(15) . . ?
F6_28 C3_28 C1_28 112.8(12) . . ?
F4_28 C3_28 C1_28 110.4(14) . . ?
F8_28 C4_28 F7_28 107.5(18) . . ?
F8_28 C4_28 F9_28 107(2) . . ?
F7_28 C4_28 F9_28 107.0(16) . . ?
F8_28 C4_28 C1_28 112.7(18) . . ?
F7_28 C4_28 C1_28 112.1(11) . . ?
F9_28 C4_28 C1_28 110.3(18) . . ?
C1_29 O1_29 Al04 149(3) . . ?
O1_29 C1_29 C4_29 111.4(17) . . ?
O1_29 C1_29 C3_29 109.9(17) . . ?
C4_29 C1_29 C3_29 109.0(10) . . ?
O1_29 C1_29 C2_29 107.0(17) . . ?
C4_29 C1_29 C2_29 110.5(10) . . ?
C3_29 C1_29 C2_29 109.1(10) . . ?
F3_29 C2_29 F1_29 108.7(15) . . ?
F3_29 C2_29 F2_29 107.2(15) . . ?
F1_29 C2_29 F2_29 108.3(15) . . ?
F3_29 C2_29 C1_29 111.2(15) . . ?
F1_29 C2_29 C1_29 109.5(12) . . ?
F2_29 C2_29 C1_29 111.7(10) . . ?
F4_29 C3_29 F6_29 108.3(17) . . ?
F4_29 C3_29 F5_29 107.3(14) . . ?
F6_29 C3_29 F5_29 106.9(15) . . ?
F4_29 C3_29 C1_29 112.0(15) . . ?
F6_29 C3_29 C1_29 111.5(15) . . ?
F5_29 C3_29 C1_29 110.5(10) . . ?
F7_29 C4_29 F8_29 107.7(10) . . ?
F7_29 C4_29 F9_29 107.4(12) . . ?
F8_29 C4_29 F9_29 107.1(13) . . ?
F7_29 C4_29 C1_29 112.4(10) . . ?
F8_29 C4_29 C1_29 111.3(10) . . ?
F9_29 C4_29 C1_29 110.6(12) . . ?
C1_30 O1_30 Al05 147.3(4) . . ?
O1_30 C1_30 C3_30 107.2(5) . . ?
O1_30 C1_30 C4_30 110.7(5) . . ?
C3_30 C1_30 C4_30 109.2(5) . . ?
O1_30 C1_30 C2_30 111.3(4) . . ?
C3_30 C1_30 C2_30 109.4(5) . . ?
C4_30 C1_30 C2_30 109.1(5) . . ?
F3_30 C2_30 F1_30 108.3(5) . . ?
F3_30 C2_30 F2_30 108.9(5) . . ?
F1_30 C2_30 F2_30 106.6(5) . . ?
F3_30 C2_30 C1_30 110.3(5) . . ?
F1_30 C2_30 C1_30 110.6(5) . . ?
F2_30 C2_30 C1_30 111.9(5) . . ?
F5_30 C3_30 F6_30 107.9(5) . . ?
F5_30 C3_30 F4_30 106.7(5) . . ?
F6_30 C3_30 F4_30 106.6(5) . . ?
F5_30 C3_30 C1_30 111.3(5) . . ?
F6_30 C3_30 C1_30 112.6(5) . . ?
F4_30 C3_30 C1_30 111.3(5) . . ?
F9_30 C4_30 F8_30 108.3(5) . . ?
F9_30 C4_30 F7_30 107.4(5) . . ?
F8_30 C4_30 F7_30 106.6(5) . . ?
F9_30 C4_30 C1_30 110.7(5) . . ?
F8_30 C4_30 C1_30 112.6(5) . . ?
F7_30 C4_30 C1_30 111.1(5) . . ?
C1_18 O1_18 Al06 151.8(5) . . ?
O1_18 C1_18 C4_18 111.2(7) . . ?
O1_18 C1_18 C2_18 107.9(6) . . ?
C4_18 C1_18 C2_18 108.1(6) . . ?
O1_18 C1_18 C3_18 111.9(6) . . ?
C4_18 C1_18 C3_18 108.7(6) . . ?
C2_18 C1_18 C3_18 108.9(6) . . ?
F3_18 C2_18 F2_18 106.3(8) . . ?
F3_18 C2_18 F1_18 106.9(7) . . ?
F2_18 C2_18 F1_18 107.2(7) . . ?
F3_18 C2_18 C1_18 112.5(7) . . ?
F2_18 C2_18 C1_18 112.6(6) . . ?
F1_18 C2_18 C1_18 110.9(7) . . ?
F4_18 C3_18 F6_18 107.1(6) . . ?
F4_18 C3_18 F5_18 106.6(7) . . ?
F6_18 C3_18 F5_18 107.4(6) . . ?
F4_18 C3_18 C1_18 110.5(6) . . ?
F6_18 C3_18 C1_18 113.3(6) . . ?
F5_18 C3_18 C1_18 111.6(6) . . ?
F8_18 C4_18 F7_18 108.1(7) . . ?
F8_18 C4_18 F9_18 107.0(7) . . ?
F7_18 C4_18 F9_18 107.0(7) . . ?
F8_18 C4_18 C1_18 113.7(6) . . ?
F7_18 C4_18 C1_18 110.1(7) . . ?
F9_18 C4_18 C1_18 110.6(6) . . ?
C1_31 O1_31 Al03 150(3) . . ?
O1_31 C1_31 C2_31 111(2) . . ?
O1_31 C1_31 C4_31 108(2) . . ?
C2_31 C1_31 C4_31 110.2(13) . . ?
O1_31 C1_31 C3_31 109.5(19) . . ?
C2_31 C1_31 C3_31 108.9(13) . . ?
C4_31 C1_31 C3_31 108.5(14) . . ?
F1_31 C2_31 F2_31 108(2) . . ?
F1_31 C2_31 F3_31 109.8(15) . . ?
F2_31 C2_31 F3_31 106(2) . . ?
F1_31 C2_31 C1_31 109.3(14) . . ?
F2_31 C2_31 C1_31 113(2) . . ?
F3_31 C2_31 C1_31 110.9(14) . . ?
F4_31 C3_31 F5_31 104.7(16) . . ?
F4_31 C3_31 F6_31 110(2) . . ?
F5_31 C3_31 F6_31 108(2) . . ?
F4_31 C3_31 C1_31 111.2(15) . . ?
F5_31 C3_31 C1_31 111.4(13) . . ?
F6_31 C3_31 C1_31 111.3(19) . . ?
F7_31 C4_31 F8_31 108(2) . . ?
F7_31 C4_31 F9_31 109.8(17) . . ?
F8_31 C4_31 F9_31 106(2) . . ?
F7_31 C4_31 C1_31 111.3(14) . . ?
F8_31 C4_31 C1_31 112(2) . . ?
F9_31 C4_31 C1_31 108.9(14) . . ?
C1_32 O1_32 Al02 151(3) . . ?
O1_32 C1_32 C2_32 110(2) . . ?
O1_32 C1_32 C4_32 114(2) . . ?
C2_32 C1_32 C4_32 110.6(13) . . ?
O1_32 C1_32 C3_32 110(2) . . ?
C2_32 C1_32 C3_32 107.3(14) . . ?
C4_32 C1_32 C3_32 103.9(13) . . ?
F1_32 C2_32 F2_32 106.3(18) . . ?
F1_32 C2_32 F3_32 112.2(18) . . ?
F2_32 C2_32 F3_32 114(2) . . ?
F1_32 C2_32 C1_32 109.1(15) . . ?
F2_32 C2_32 C1_32 109.7(17) . . ?
F3_32 C2_32 C1_32 105.0(14) . . ?
F5_32 C3_32 F6_32 104.2(16) . . ?
F5_32 C3_32 F4_32 114.9(19) . . ?
F6_32 C3_32 F4_32 113.7(19) . . ?
F5_32 C3_32 C1_32 110.1(15) . . ?
F6_32 C3_32 C1_32 109.5(16) . . ?
F4_32 C3_32 C1_32 104.4(15) . . ?
F7_32 C4_32 F8_32 112.0(14) . . ?
F7_32 C4_32 F9_32 102.8(15) . . ?
F8_32 C4_32 F9_32 106.8(16) . . ?
F7_32 C4_32 C1_32 109.3(13) . . ?
F8_32 C4_32 C1_32 112.8(14) . . ?
F9_32 C4_32 C1_32 112.7(14) . . ?
C1_33 O1_33 Al02 145(2) . . ?
O1_33 C1_33 C2_33 109.9(18) . . ?
O1_33 C1_33 C4_33 112.3(15) . . ?
C2_33 C1_33 C4_33 110.1(13) . . ?
O1_33 C1_33 C3_33 108.2(17) . . ?
C2_33 C1_33 C3_33 105.1(13) . . ?
C4_33 C1_33 C3_33 111.1(13) . . ?
F3_33 C2_33 F2_33 109.2(14) . . ?
F3_33 C2_33 F1_33 106.4(18) . . ?
F2_33 C2_33 F1_33 104(2) . . ?
F3_33 C2_33 C1_33 114.4(13) . . ?
F2_33 C2_33 C1_33 113.5(14) . . ?
F1_33 C2_33 C1_33 108.6(18) . . ?
F4_33 C3_33 F6_33 107(2) . . ?
F4_33 C3_33 F5_33 111.5(19) . . ?
F6_33 C3_33 F5_33 111.6(19) . . ?
F4_33 C3_33 C1_33 109.4(15) . . ?
F6_33 C3_33 C1_33 109.9(19) . . ?
F5_33 C3_33 C1_33 107.1(15) . . ?
F9_33 C4_33 F8_33 107.4(14) . . ?
F9_33 C4_33 F7_33 111.2(16) . . ?
F8_33 C4_33 F7_33 111.5(15) . . ?
F9_33 C4_33 C1_33 110.1(13) . . ?
F8_33 C4_33 C1_33 111.7(13) . . ?
F7_33 C4_33 C1_33 105.0(14) . . ?
F1_34 C1_34 C6_34 123(3) . . ?
F1_34 C1_34 C2_34 117(3) . . ?
C6_34 C1_34 C2_34 120(2) . . ?
F2_34 C2_34 C1_34 116(2) . . ?
F2_34 C2_34 C3_34 123(3) . . ?
C1_34 C2_34 C3_34 121(2) . . ?
C2_34 C3_34 C4_34 119(2) . . ?
C2_34 C3_34 H3_34 120.7 . . ?
C4_34 C3_34 H3_34 120.8 . . ?
C5_34 C4_34 C3_34 121(2) . . ?
C5_34 C4_34 H4_34 119.7 . . ?
C3_34 C4_34 H4_34 119.7 . . ?
C4_34 C5_34 C6_34 120(2) . . ?
C4_34 C5_34 H5_34 120.1 . . ?
C6_34 C5_34 H5_34 120.1 . . ?
C1_34 C6_34 C5_34 120(2) . . ?
C1_34 C6_34 H6_34 119.8 . . ?
C5_34 C6_34 H6_34 119.8 . . ?
C1_35 O1_35 Al02 147.8(10) . . ?
O1_35 C1_35 C4_35 106.3(11) . . ?
O1_35 C1_35 C2_35 108.1(11) . . ?
C4_35 C1_35 C2_35 121.4(12) . . ?
O1_35 C1_35 C3_35 107.6(11) . . ?
C4_35 C1_35 C3_35 104.9(12) . . ?
C2_35 C1_35 C3_35 107.9(11) . . ?
F3_35 C2_35 F1_35 106.2(12) . . ?
F3_35 C2_35 F2_35 106.2(11) . . ?
F1_35 C2_35 F2_35 105.8(11) . . ?
F3_35 C2_35 C1_35 112.9(11) . . ?
F1_35 C2_35 C1_35 112.0(11) . . ?
F2_35 C2_35 C1_35 113.1(12) . . ?
F4_35 C3_35 F6_35 107.3(13) . . ?
F4_35 C3_35 F5_35 107.8(15) . . ?
F6_35 C3_35 F5_35 108.7(13) . . ?
F4_35 C3_35 C1_35 110.6(11) . . ?
F6_35 C3_35 C1_35 110.5(11) . . ?
F5_35 C3_35 C1_35 111.7(14) . . ?
F9_35 C4_35 F8_35 107.7(18) . . ?
F9_35 C4_35 F7_35 104.3(18) . . ?
F8_35 C4_35 F7_35 105.2(14) . . ?
F9_35 C4_35 C1_35 111.7(18) . . ?
F8_35 C4_35 C1_35 117.0(13) . . ?
F7_35 C4_35 C1_35 109.9(13) . . ?
C1_36 O1_36 Al05 152(4) . . ?
O1_36 C1_36 C3_36 110(3) . . ?
O1_36 C1_36 C2_36 109(3) . . ?
C3_36 C1_36 C2_36 111.2(18) . . ?
O1_36 C1_36 C4_36 109(3) . . ?
C3_36 C1_36 C4_36 108.6(17) . . ?
C2_36 C1_36 C4_36 109.0(17) . . ?
F2_36 C2_36 F1_36 108(3) . . ?
F2_36 C2_36 F3_36 108(2) . . ?
F1_36 C2_36 F3_36 108(3) . . ?
F2_36 C2_36 C1_36 113(2) . . ?
F1_36 C2_36 C1_36 111(3) . . ?
F3_36 C2_36 C1_36 110.1(19) . . ?
F6_36 C3_36 F4_36 109(2) . . ?
F6_36 C3_36 F5_36 107(3) . . ?
F4_36 C3_36 F5_36 106(3) . . ?
F6_36 C3_36 C1_36 113(2) . . ?
F4_36 C3_36 C1_36 110.6(19) . . ?
F5_36 C3_36 C1_36 110(3) . . ?
F8_36 C4_36 F9_36 109(2) . . ?
F8_36 C4_36 F7_36 108(3) . . ?
F9_36 C4_36 F7_36 108(3) . . ?
F8_36 C4_36 C1_36 111(2) . . ?
F9_36 C4_36 C1_36 109.6(19) . . ?
F7_36 C4_36 C1_36 111(3) . . ?
C1_37 O1_37 Al05 150(4) . . ?
O1_37 C1_37 C4_37 108(2) . . ?
O1_37 C1_37 C3_37 108(2) . . ?
C4_37 C1_37 C3_37 110.6(16) . . ?
O1_37 C1_37 C2_37 109(2) . . ?
C4_37 C1_37 C2_37 110.9(16) . . ?
C3_37 C1_37 C2_37 109.7(16) . . ?
F3_37 C2_37 F1_37 109(2) . . ?
F3_37 C2_37 F2_37 109(3) . . ?
F1_37 C2_37 F2_37 105(2) . . ?
F3_37 C2_37 C1_37 111(2) . . ?
F1_37 C2_37 C1_37 111.1(17) . . ?
F2_37 C2_37 C1_37 112(2) . . ?
F5_37 C3_37 F4_37 107(2) . . ?
F5_37 C3_37 F6_37 107(2) . . ?
F4_37 C3_37 F6_37 107(3) . . ?
F5_37 C3_37 C1_37 111.9(17) . . ?
F4_37 C3_37 C1_37 110(2) . . ?
F6_37 C3_37 C1_37 113(2) . . ?
F9_37 C4_37 F8_37 108(3) . . ?
F9_37 C4_37 F7_37 108(2) . . ?
F8_37 C4_37 F7_37 105(2) . . ?
F9_37 C4_37 C1_37 112(2) . . ?
F8_37 C4_37 C1_37 112(2) . . ?
F7_37 C4_37 C1_37 111.4(17) . . ?
C1_38 O1_38 Al01 150(3) . . ?
O1_38 C1_38 C2_38 112(2) . . ?
O1_38 C1_38 C3_38 109(2) . . ?
C2_38 C1_38 C3_38 108.8(19) . . ?
O1_38 C1_38 C4_38 109(2) . . ?
C2_38 C1_38 C4_38 108.4(17) . . ?
C3_38 C1_38 C4_38 109.2(18) . . ?
F3_38 C2_38 F1_38 106(3) . . ?
F3_38 C2_38 F2_38 110(3) . . ?
F1_38 C2_38 F2_38 106(2) . . ?
F3_38 C2_38 C1_38 111(2) . . ?
F1_38 C2_38 C1_38 111(2) . . ?
F2_38 C2_38 C1_38 112(2) . . ?
F4_38 C3_38 F5_38 110(3) . . ?
F4_38 C3_38 F6_38 108(3) . . ?
F5_38 C3_38 F6_38 107(3) . . ?
F4_38 C3_38 C1_38 110(2) . . ?
F5_38 C3_38 C1_38 110(3) . . ?
F6_38 C3_38 C1_38 112(3) . . ?
F8_38 C4_38 F9_38 109(3) . . ?
F8_38 C4_38 F7_38 107(2) . . ?
F9_38 C4_38 F7_38 108(3) . . ?
F8_38 C4_38 C1_38 112(2) . . ?
F9_38 C4_38 C1_38 111(2) . . ?
F7_38 C4_38 C1_38 110(2) . . ?
N2_40 Mg1_40 N4_40 176.8(2) . . ?
N2_40 Mg1_40 N3_40 88.6(2) . . ?
N4_40 Mg1_40 N3_40 90.7(2) . . ?
N2_40 Mg1_40 N5_40 88.1(2) . . ?
N4_40 Mg1_40 N5_40 88.8(2) . . ?
N3_40 Mg1_40 N5_40 91.8(2) . . ?
N2_40 Mg1_40 N6_40 92.4(2) . . ?
N4_40 Mg1_40 N6_40 88.3(2) . . ?
N3_40 Mg1_40 N6_40 177.7(2) . . ?
N5_40 Mg1_40 N6_40 90.3(2) . . ?
N2_40 Mg1_40 N1_40 91.6(2) . . ?
N4_40 Mg1_40 N1_40 91.6(2) . . ?
N3_40 Mg1_40 N1_40 89.5(2) . . ?
N5_40 Mg1_40 N1_40 178.6(2) . . ?
N6_40 Mg1_40 N1_40 88.3(2) . . ?
C1_40 N1_40 Mg1_40 175.6(6) . . ?
N1_40 C1_40 C2_40 178.4(8) . . ?
C5_40 N2_40 Mg1_40 178.5(5) . . ?
C1_40 C2_40 H2A_40 109.5 . . ?
C1_40 C2_40 H2B_40 109.5 . . ?
H2A_40 C2_40 H2B_40 109.5 . . ?
C1_40 C2_40 H2C_40 109.5 . . ?
H2A_40 C2_40 H2C_40 109.5 . . ?
H2B_40 C2_40 H2C_40 109.5 . . ?
C3_40 N3_40 Mg1_40 176.7(6) . . ?
N3_40 C3_40 C4_40 178.2(8) . . ?
C7_40 N4_40 Mg1_40 175.2(6) . . ?
C3_40 C4_40 H4A_40 109.5 . . ?
C3_40 C4_40 H4B_40 109.5 . . ?
H4A_40 C4_40 H4B_40 109.5 . . ?
C3_40 C4_40 H4C_40 109.5 . . ?
H4A_40 C4_40 H4C_40 109.5 . . ?
H4B_40 C4_40 H4C_40 109.5 . . ?
C9_40 N5_40 Mg1_40 175.1(5) . . ?
N2_40 C5_40 C6_40 178.8(7) . . ?
C11_40 N6_40 Mg1_40 175.1(6) . . ?
N4_40 C7_40 C8_40 179.5(7) . . ?
C7_40 C8_40 H8A_40 109.5 . . ?
C7_40 C8_40 H8B_40 109.5 . . ?
H8A_40 C8_40 H8B_40 109.5 . . ?
C7_40 C8_40 H8C_40 109.5 . . ?
H8A_40 C8_40 H8C_40 109.5 . . ?
H8B_40 C8_40 H8C_40 109.5 . . ?
N5_40 C9_40 C10_40 178.7(7) . . ?
C9_40 C10_40 H10A_40 109.5 . . ?
C9_40 C10_40 H10B_40 109.5 . . ?
H10A_40 C10_40 H10B_40 109.5 . . ?
C9_40 C10_40 H10C_40 109.5 . . ?
H10A_40 C10_40 H10C_40 109.5 . . ?
H10B_40 C10_40 H10C_40 109.5 . . ?
N6_40 C11_40 C12_40 178.5(8) . . ?
C11_40 C12_40 H12A_40 109.5 . . ?
C11_40 C12_40 H12B_40 109.5 . . ?
H12A_40 C12_40 H12B_40 109.5 . . ?
C11_40 C12_40 H12C_40 109.5 . . ?
H12A_40 C12_40 H12C_40 109.5 . . ?
H12B_40 C12_40 H12C_40 109.5 . . ?
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 . . ?
N6_41 Mg1_41 N4_41 92.5(2) . . ?
N6_41 Mg1_41 N2_41 88.5(2) . . ?
N4_41 Mg1_41 N2_41 178.8(3) . . ?
N6_41 Mg1_41 N5_41 175.7(2) . . ?
N4_41 Mg1_41 N5_41 91.1(2) . . ?
N2_41 Mg1_41 N5_41 87.8(2) . . ?
N6_41 Mg1_41 N1_41 88.0(2) . . ?
N4_41 Mg1_41 N1_41 89.7(2) . . ?
N2_41 Mg1_41 N1_41 90.9(2) . . ?
N5_41 Mg1_41 N1_41 89.8(2) . . ?
N6_41 Mg1_41 N3_41 88.5(2) . . ?
N4_41 Mg1_41 N3_41 90.8(2) . . ?
N2_41 Mg1_41 N3_41 88.7(2) . . ?
N5_41 Mg1_41 N3_41 93.7(2) . . ?
N1_41 Mg1_41 N3_41 176.4(2) . . ?
N1_41 C1_41 C2_41 179.6(8) . . ?
C3_41 N2_41 Mg1_41 178.2(6) . . ?
C1_41 C2_41 H2A_41 109.5 . . ?
C1_41 C2_41 H2B_41 109.5 . . ?
H2A_41 C2_41 H2B_41 109.5 . . ?
C1_41 C2_41 H2C_41 109.5 . . ?
H2A_41 C2_41 H2C_41 109.5 . . ?
H2B_41 C2_41 H2C_41 109.5 . . ?
C5_41 N3_41 Mg1_41 170.6(6) . . ?
N2_41 C3_41 C4_41 178.7(7) . . ?
C7_41 N4_41 Mg1_41 177.0(6) . . ?
C3_41 C4_41 H4A_41 109.5 . . ?
C3_41 C4_41 H4B_41 109.5 . . ?
H4A_41 C4_41 H4B_41 109.5 . . ?
C3_41 C4_41 H4C_41 109.5 . . ?
H4A_41 C4_41 H4C_41 109.5 . . ?
H4B_41 C4_41 H4C_41 109.5 . . ?
C9_41 N5_41 Mg1_41 168.7(6) . . ?
N3_41 C5_41 C6_41 178.3(8) . . ?
C11_41 N6_41 Mg1_41 176.6(6) . . ?
N4_41 C7_41 C8_41 178.4(8) . . ?
C7_41 C8_41 H8A_41 109.5 . . ?
C7_41 C8_41 H8B_41 109.5 . . ?
H8A_41 C8_41 H8B_41 109.5 . . ?
C7_41 C8_41 H8C_41 109.5 . . ?
H8A_41 C8_41 H8C_41 109.5 . . ?
H8B_41 C8_41 H8C_41 109.5 . . ?
N5_41 C9_41 C10_41 178.5(9) . . ?
C9_41 C10_41 H10A_41 109.5 . . ?
C9_41 C10_41 H10B_41 109.5 . . ?
H10A_41 C10_41 H10B_41 109.5 . . ?
C9_41 C10_41 H10C_41 109.5 . . ?
H10A_41 C10_41 H10C_41 109.5 . . ?
H10B_41 C10_41 H10C_41 109.5 . . ?
N6_41 C11_41 C12_41 179.4(8) . . ?
C11_41 C12_41 H12A_41 109.5 . . ?
C11_41 C12_41 H12B_41 109.5 . . ?
H12A_41 C12_41 H12B_41 109.5 . . ?
C11_41 C12_41 H12C_41 109.5 . . ?
H12A_41 C12_41 H12C_41 109.5 . . ?
H12B_41 C12_41 H12C_41 109.5 . . ?
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 . . ?
C1_41 N1_41 Mg1_41 177.6(5) . . ?
N6_42 Mg1_42 N4_42 90.9(2) . . ?
N6_42 Mg1_42 N2_42 89.0(2) . . ?
N4_42 Mg1_42 N2_42 176.2(2) . . ?
N6_42 Mg1_42 N1_42 91.2(2) . . ?
N4_42 Mg1_42 N1_42 87.0(2) . . ?
N2_42 Mg1_42 N1_42 89.2(2) . . ?
N6_42 Mg1_42 N3_42 88.3(2) . . ?
N4_42 Mg1_42 N3_42 90.6(2) . . ?
N2_42 Mg1_42 N3_42 93.3(2) . . ?
N1_42 Mg1_42 N3_42 177.5(2) . . ?
N6_42 Mg1_42 N5_42 176.9(2) . . ?
N4_42 Mg1_42 N5_42 86.9(2) . . ?
N2_42 Mg1_42 N5_42 93.4(2) . . ?
N1_42 Mg1_42 N5_42 90.8(2) . . ?
N3_42 Mg1_42 N5_42 89.5(2) . . ?
N1_42 C1_42 C2_42 179.5(7) . . ?
C3_42 N2_42 Mg1_42 172.0(5) . . ?
C1_42 C2_42 H2A_42 109.5 . . ?
C1_42 C2_42 H2B_42 109.5 . . ?
H2A_42 C2_42 H2B_42 109.5 . . ?
C1_42 C2_42 H2C_42 109.5 . . ?
H2A_42 C2_42 H2C_42 109.5 . . ?
H2B_42 C2_42 H2C_42 109.5 . . ?
C5_42 N3_42 Mg1_42 170.6(5) . . ?
N2_42 C3_42 C4_42 179.5(8) . . ?
C7_42 N4_42 Mg1_42 171.3(5) . . ?
C3_42 C4_42 H4A_42 109.5 . . ?
C3_42 C4_42 H4B_42 109.5 . . ?
H4A_42 C4_42 H4B_42 109.5 . . ?
C3_42 C4_42 H4C_42 109.5 . . ?
H4A_42 C4_42 H4C_42 109.5 . . ?
H4B_42 C4_42 H4C_42 109.5 . . ?
C9_42 N5_42 Mg1_42 171.5(5) . . ?
N3_42 C5_42 C6_42 178.6(7) . . ?
C11_42 N6_42 Mg1_42 176.9(6) . . ?
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 . . ?
N4_42 C7_42 C8_42 179.1(9) . . ?
C7_42 C8_42 H8A_42 109.5 . . ?
C7_42 C8_42 H8B_42 109.5 . . ?
H8A_42 C8_42 H8B_42 109.5 . . ?
C7_42 C8_42 H8C_42 109.5 . . ?
H8A_42 C8_42 H8C_42 109.5 . . ?
H8B_42 C8_42 H8C_42 109.5 . . ?
N5_42 C9_42 C10_42 178.8(8) . . ?
C9_42 C10_42 H10A_42 109.5 . . ?
C9_42 C10_42 H10B_42 109.5 . . ?
H10A_42 C10_42 H10B_42 109.5 . . ?
C9_42 C10_42 H10C_42 109.5 . . ?
H10A_42 C10_42 H10C_42 109.5 . . ?
H10B_42 C10_42 H10C_42 109.5 . . ?
N6_42 C11_42 C12_42 179.0(7) . . ?
C11_42 C12_42 H12A_42 109.5 . . ?
C11_42 C12_42 H12B_42 109.5 . . ?
H12A_42 C12_42 H12B_42 109.5 . . ?
C11_42 C12_42 H12C_42 109.5 . . ?
H12A_42 C12_42 H12C_42 109.5 . . ?
H12B_42 C12_42 H12C_42 109.5 . . ?
C1_42 N1_42 Mg1_42 178.6(5) . . ?
C1_43 O1_43 Al02 150.8(9) . . ?
O1_43 C1_43 C4_43 111.7(11) . . ?
O1_43 C1_43 C2_43 108.5(10) . . ?
C4_43 C1_43 C2_43 103.9(11) . . ?
O1_43 C1_43 C3_43 110.7(11) . . ?
C4_43 C1_43 C3_43 112.9(12) . . ?
C2_43 C1_43 C3_43 108.6(10) . . ?
F1_43 C2_43 F3_43 107.6(10) . . ?
F1_43 C2_43 F2_43 108.3(11) . . ?
F3_43 C2_43 F2_43 108.9(10) . . ?
F1_43 C2_43 C1_43 110.5(10) . . ?
F3_43 C2_43 C1_43 110.5(10) . . ?
F2_43 C2_43 C1_43 110.9(10) . . ?
F5_43 C3_43 F6_43 107.4(16) . . ?
F5_43 C3_43 F4_43 106.7(16) . . ?
F6_43 C3_43 F4_43 107.7(12) . . ?
F5_43 C3_43 C1_43 110.8(15) . . ?
F6_43 C3_43 C1_43 113.1(12) . . ?
F4_43 C3_43 C1_43 111.0(11) . . ?
F7_43 C4_43 F9_43 106.3(18) . . ?
F7_43 C4_43 F8_43 106.3(12) . . ?
F9_43 C4_43 F8_43 106.3(17) . . ?
F7_43 C4_43 C1_43 116.9(14) . . ?
F9_43 C4_43 C1_43 110.5(17) . . ?
F8_43 C4_43 C1_43 110.1(13) . . ?
F1_44 C1_44 C2_44 119(3) . . ?
F1_44 C1_44 C6_44 120(3) . . ?
C2_44 C1_44 C6_44 120(2) . . ?
F2_44 C2_44 C3_44 119(3) . . ?
F2_44 C2_44 C1_44 121(3) . . ?
C3_44 C2_44 C1_44 119(2) . . ?
C4_44 C3_44 C2_44 120(3) . . ?
C4_44 C3_44 H3_44 119.8 . . ?
C2_44 C3_44 H3_44 119.8 . . ?
C3_44 C4_44 C5_44 120(3) . . ?
C3_44 C4_44 H4_44 119.9 . . ?
C5_44 C4_44 H4_44 119.9 . . ?
C6_44 C5_44 C4_44 119(3) . . ?
C6_44 C5_44 H5_44 120.3 . . ?
C4_44 C5_44 H5_44 120.4 . . ?
C1_44 C6_44 C5_44 120(3) . . ?
C1_44 C6_44 H6_44 119.9 . . ?
C5_44 C6_44 H6_44 119.9 . . ?

####################################################################### 
# 
# 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_sq
_database_code_depnum_ccdc_archive 'CCDC 1969783'
loop_
_audit_author_name
_audit_author_address
'Daniel Kratzert'
;Albert Ludwigs Universitaet Freiburg
Germany
;
_audit_update_record             
;
2019-12-03 deposited with the CCDC.	2020-01-13 downloaded from the CCDC.
;
_vrf_PLAT412_P-1_a_sq            
;
PROBLEM: Short Intra XH3 .. XHn     H9A      ..H10C     .       1.77 Ang.  
RESPONSE: This is inherent to the structure as residual density around 
 the carbon atoms does not allow for finding distinct positions 
 for the Hydrogen atoms. The position of the Hydrogen 
 Atoms is therefore somewhat arbitrary.
;
_audit_creation_method           'FinalCif by Daniel Kratzert, Freiburg 2019'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C84 H34 Al4 F118 O12 Sr'
_chemical_formula_moiety         
'2(C24 Al2 F55 O6), C24 H16 F8 Sr, C12 H18 [+ solvent]'
_chemical_formula_weight         3672.65
_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                   13.8661(5)
_cell_length_b                   20.2883(8)
_cell_length_c                   23.0336(9)
_cell_angle_alpha                80.0310(10)
_cell_angle_beta                 85.9850(10)
_cell_angle_gamma                79.9420(10)
_cell_volume                     6278.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9684
_cell_measurement_theta_min      2.193
_cell_measurement_theta_max      27.2595
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.943
_exptl_crystal_F_000             3572
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_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      ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_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            283181
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_theta_min         0.898
_diffrn_reflns_theta_max         27.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_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             30200
_reflns_number_gt                23141
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_reduction        'SAINT V8.38A'
_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)+(0.0360P)²+5.3466P] 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         30200
_refine_ls_number_parameters     2616
_refine_ls_number_restraints     44834
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.0907
_refine_ls_wR_factor_gt          0.0819
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      0.773
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.056
_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'
Sr Sr -1.5307 3.2498 '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.
;
_vrf_PLAT213_P-1_a_sq            
;
PROBLEM: Atom C3_22           has ADP max/min Ratio .....        4.6 oblate
RESPONSE: This is due to disorder of the anion. 
;

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
O1_19 O 0.3015(13) 0.0574(15) 0.9827(12) 0.025(5) Uani 0.195(3) 1 d D U P A 2
C1_19 C 0.2274(10) 0.0276(6) 1.0108(5) 0.025(3) Uani 0.195(3) 1 d D U P A 2
C2_19 C 0.1335(6) 0.0671(6) 0.9804(4) 0.038(2) Uani 0.195(3) 1 d D U P A 2
F1_19 F 0.1268(11) 0.0501(7) 0.9280(5) 0.058(3) Uani 0.195(3) 1 d D U P A 2
F2_19 F 0.0552(6) 0.0511(6) 1.0152(5) 0.056(2) Uani 0.195(3) 1 d D U P A 2
F3_19 F 0.128(3) 0.1336(8) 0.9748(15) 0.046(4) Uani 0.195(3) 1 d D U P A 2
C3_19 C 0.2204(7) 0.0349(5) 1.0770(4) 0.033(2) Uani 0.195(3) 1 d D U P A 2
F4_19 F 0.3077(12) 0.0240(13) 1.1000(12) 0.040(4) Uani 0.195(3) 1 d D U P A 2
F5_19 F 0.1717(12) 0.0950(6) 1.0848(6) 0.053(3) Uani 0.195(3) 1 d D U P A 2
F6_19 F 0.1660(11) -0.0079(7) 1.1083(9) 0.047(3) Uani 0.195(3) 1 d D U P A 2
C4_19 C 0.2463(9) -0.0488(6) 1.0050(5) 0.053(3) Uani 0.195(3) 1 d D U P A 2
F7_19 F 0.3112(11) -0.0822(7) 1.0444(5) 0.063(3) Uani 0.195(3) 1 d D U P A 2
F8_19 F 0.1686(9) -0.0781(7) 1.0153(7) 0.068(3) Uani 0.195(3) 1 d D U P A 2
F9_19 F 0.2897(12) -0.0578(10) 0.9525(7) 0.052(4) Uani 0.195(3) 1 d D U P A 2
O1_18 O 0.1025(13) 0.6915(9) 0.2011(3) 0.030(2) Uani 0.516(4) 1 d D U P B 2
C1_18 C 0.1326(6) 0.7165(4) 0.1455(4) 0.0319(19) Uani 0.516(4) 1 d D U P B 2
C2_18 C 0.1022(4) 0.6694(3) 0.1062(2) 0.0413(12) Uani 0.516(4) 1 d D U P B 2
F1_18 F 0.0065(2) 0.6857(2) 0.09658(14) 0.0523(10) Uani 0.516(4) 1 d D U P B 2
F2_18 F 0.1475(7) 0.6765(6) 0.0525(3) 0.0561(17) Uani 0.516(4) 1 d D U P B 2
F3_18 F 0.1220(7) 0.6069(4) 0.1359(4) 0.065(2) Uani 0.516(4) 1 d D U P B 2
C3_18 C 0.2466(4) 0.7095(3) 0.1428(2) 0.0508(14) Uani 0.516(4) 1 d D U P B 2
F4_18 F 0.2710(11) 0.7391(7) 0.1876(6) 0.079(3) Uani 0.516(4) 1 d D U P B 2
F5_18 F 0.2868(3) 0.6447(3) 0.1486(2) 0.0620(13) Uani 0.516(4) 1 d D U P B 2
F6_18 F 0.2786(6) 0.7437(3) 0.0931(3) 0.0580(16) Uani 0.516(4) 1 d D U P B 2
C4_18 C 0.0836(5) 0.7905(3) 0.1240(2) 0.0449(13) Uani 0.516(4) 1 d D U P B 2
F7_18 F 0.1276(4) 0.8339(2) 0.14672(18) 0.0686(13) Uani 0.516(4) 1 d D U P B 2
F8_18 F 0.0941(9) 0.8050(7) 0.0651(4) 0.057(3) Uani 0.516(4) 1 d D U P B 2
F9_18 F -0.0112(6) 0.8015(5) 0.1390(4) 0.0515(16) Uani 0.516(4) 1 d D U P B 2
O1_17 O 0.43293(11) 0.12486(7) 1.03138(6) 0.0286(3) Uani 1 1 d D U . . .
C1_17 C 0.43820(14) 0.18793(10) 1.04171(9) 0.0246(4) Uani 1 1 d D U . . .
C2_17 C 0.51225(17) 0.22217(12) 0.99758(11) 0.0354(5) Uani 1 1 d D U . . .
F1_17 F 0.47242(11) 0.24724(7) 0.94600(6) 0.0441(3) Uani 1 1 d D U . . .
F2_17 F 0.54163(12) 0.27312(8) 1.01755(7) 0.0524(4) Uani 1 1 d D U . . .
F3_17 F 0.59107(11) 0.17753(8) 0.98869(7) 0.0532(4) Uani 1 1 d D U . . .
C3_17 C 0.47308(15) 0.18064(11) 1.10548(10) 0.0287(4) Uani 1 1 d D U . . .
F4_17 F 0.42710(9) 0.13758(6) 1.14263(5) 0.0314(3) Uani 1 1 d D U . . .
F5_17 F 0.56857(9) 0.15611(8) 1.10808(6) 0.0419(3) Uani 1 1 d D U . . .
F6_17 F 0.45782(11) 0.23949(7) 1.12559(6) 0.0451(4) Uani 1 1 d D U . . .
C4_17 C 0.33613(17) 0.23369(12) 1.03619(11) 0.0349(5) Uani 1 1 d D U . . .
F7_17 F 0.27753(10) 0.21782(8) 1.08335(7) 0.0474(4) Uani 1 1 d D U . . .
F8_17 F 0.34095(12) 0.29930(7) 1.03165(7) 0.0531(4) Uani 1 1 d D U . . .
F9_17 F 0.29271(11) 0.22488(8) 0.98905(7) 0.0468(4) Uani 1 1 d D U . . .
O1_16 O 0.3060(3) 0.0480(4) 0.9829(3) 0.0233(10) Uani 0.805(3) 1 d D U P A 1
C1_16 C 0.2291(3) 0.02422(19) 1.01383(16) 0.0219(8) Uani 0.805(3) 1 d D U P A 1
C2_16 C 0.1869(2) -0.02092(16) 0.97765(13) 0.0385(7) Uani 0.805(3) 1 d D U P A
1
F1_16 F 0.1350(3) 0.01759(15) 0.93376(12) 0.0501(7) Uani 0.805(3) 1 d D U P A 1
F2_16 F 0.1261(2) -0.05782(16) 1.01056(15) 0.0564(8) Uani 0.805(3) 1 d D U P A
1
F3_16 F 0.2559(3) -0.0613(3) 0.95378(17) 0.0487(8) Uani 0.805(3) 1 d D U P A 1
C3_16 C 0.26231(18) -0.01818(13) 1.07410(11) 0.0255(6) Uani 0.805(3) 1 d D U P
A 1
F4_16 F 0.3246(3) 0.0129(3) 1.0965(3) 0.0301(7) Uani 0.805(3) 1 d D U P A 1
F5_16 F 0.3094(2) -0.07900(16) 1.06755(11) 0.0412(6) Uani 0.805(3) 1 d D U P A
1
F6_16 F 0.1889(2) -0.02592(16) 1.11369(18) 0.0365(7) Uani 0.805(3) 1 d D U P A
1
C4_16 C 0.14893(19) 0.08490(15) 1.02540(13) 0.0325(7) Uani 0.805(3) 1 d D U P A
1
F7_16 F 0.1771(2) 0.11457(13) 1.06772(13) 0.0397(7) Uani 0.805(3) 1 d D U P A 1
F8_16 F 0.06224(14) 0.06707(13) 1.04257(11) 0.0493(6) Uani 0.805(3) 1 d D U P A
1
F9_16 F 0.1365(6) 0.13160(19) 0.9771(3) 0.0428(10) Uani 0.805(3) 1 d D U P A 1
O1_15 O 0.45200(10) 0.10985(7) 0.91158(6) 0.0234(3) Uani 1 1 d D U . . .
C1_15 C 0.43558(14) 0.11826(10) 0.85314(8) 0.0221(4) Uani 1 1 d D U . . .
C2_15 C 0.34250(16) 0.17223(11) 0.83809(9) 0.0298(5) Uani 1 1 d D U . . .
F1_15 F 0.36084(10) 0.23459(6) 0.83782(6) 0.0406(3) Uani 1 1 d D U . . .
F2_15 F 0.30929(10) 0.17028(7) 0.78544(6) 0.0386(3) Uani 1 1 d D U . . .
F3_15 F 0.27063(9) 0.16211(7) 0.87814(6) 0.0387(3) Uani 1 1 d D U . . .
C3_15 C 0.42185(16) 0.04991(11) 0.83578(9) 0.0282(4) Uani 1 1 d D U . . .
F4_15 F 0.48568(10) -0.00066(6) 0.86262(6) 0.0386(3) Uani 1 1 d D U . . .
F5_15 F 0.33239(10) 0.03615(7) 0.85212(6) 0.0365(3) Uani 1 1 d D U . . .
F6_15 F 0.43374(11) 0.04998(7) 0.77776(6) 0.0397(3) Uani 1 1 d D U . . .
C4_15 C 0.52593(16) 0.14378(11) 0.81841(9) 0.0294(5) Uani 1 1 d D U . . .
F7_15 F 0.60039(9) 0.09243(7) 0.81608(6) 0.0382(3) Uani 1 1 d D U . . .
F8_15 F 0.50550(10) 0.17114(7) 0.76256(6) 0.0402(3) Uani 1 1 d D U . . .
F9_15 F 0.55717(10) 0.18922(7) 0.84340(6) 0.0360(3) Uani 1 1 d D U . . .
O1_14 O 0.30178(11) 0.03841(9) 0.51444(10) 0.0273(4) Uani 0.871(2) 1 d D U P C
1
C1_14 C 0.21374(19) 0.01961(14) 0.51190(12) 0.0186(5) Uani 0.871(2) 1 d D U P C
1
C2_14 C 0.2229(3) -0.03762(18) 0.47470(17) 0.0321(8) Uani 0.871(2) 1 d D U P C
1
F1_14 F 0.2317(3) -0.01280(17) 0.41761(14) 0.0454(8) Uani 0.871(2) 1 d D U P C
1
F2_14 F 0.1468(2) -0.07080(16) 0.48347(15) 0.0420(7) Uani 0.871(2) 1 d D U P C
1
F3_14 F 0.3030(2) -0.08287(16) 0.48825(16) 0.0484(7) Uani 0.871(2) 1 d D U P C
1
C3_14 C 0.1761(2) -0.00535(15) 0.57586(12) 0.0283(6) Uani 0.871(2) 1 d D U P C
1
F4_14 F 0.19184(18) 0.03563(10) 0.61182(8) 0.0446(5) Uani 0.871(2) 1 d D U P C
1
F5_14 F 0.22384(13) -0.06725(8) 0.59631(7) 0.0381(4) Uani 0.871(2) 1 d D U P C
1
F6_14 F 0.08121(12) -0.00852(9) 0.57911(7) 0.0452(5) Uani 0.871(2) 1 d D U P C
1
C4_14 C 0.1385(2) 0.08136(16) 0.48392(15) 0.0277(7) Uani 0.871(2) 1 d D U P C 1
F7_14 F 0.10825(13) 0.12392(9) 0.52151(9) 0.0409(5) Uani 0.871(2) 1 d D U P C 1
F8_14 F 0.06003(12) 0.06214(9) 0.46588(10) 0.0459(5) Uani 0.871(2) 1 d D U P C
1
F9_14 F 0.17961(11) 0.11589(7) 0.43694(7) 0.0347(4) Uani 0.871(2) 1 d D U P C 1
O1_13 O 0.43482(10) 0.11344(6) 0.54590(6) 0.0226(3) Uani 1 1 d D U . . .
C1_13 C 0.41136(14) 0.17277(9) 0.56730(9) 0.0206(4) Uani 1 1 d D U . . .
C2_13 C 0.47718(16) 0.22385(11) 0.53561(11) 0.0315(5) Uani 1 1 d D U . . .
F1_13 F 0.44609(10) 0.24984(6) 0.48155(6) 0.0384(3) Uani 1 1 d D U . . .
F2_13 F 0.47789(11) 0.27519(7) 0.56453(7) 0.0453(4) Uani 1 1 d D U . . .
F3_13 F 0.56920(9) 0.19260(7) 0.53073(7) 0.0460(4) Uani 1 1 d D U . . .
C3_13 C 0.42880(17) 0.15805(11) 0.63408(10) 0.0313(5) Uani 1 1 d D U . . .
F4_13 F 0.39168(11) 0.10340(7) 0.65990(6) 0.0413(3) Uani 1 1 d D U . . .
F5_13 F 0.52526(11) 0.14473(8) 0.64330(7) 0.0457(4) Uani 1 1 d D U . . .
F6_13 F 0.38792(11) 0.20947(7) 0.66107(6) 0.0397(3) Uani 1 1 d D U . . .
C4_13 C 0.30189(15) 0.20468(10) 0.55747(10) 0.0275(4) Uani 1 1 d D U . . .
F7_13 F 0.24290(9) 0.17162(7) 0.59597(6) 0.0374(3) Uani 1 1 d D U . . .
F8_13 F 0.28296(9) 0.26997(6) 0.56258(6) 0.0348(3) Uani 1 1 d D U . . .
F9_13 F 0.27852(9) 0.19937(7) 0.50333(6) 0.0344(3) Uani 1 1 d D U . . .
O1_12 O 0.4134(2) 0.1154(2) 0.42501(12) 0.0272(7) Uani 0.835(4) 1 d D U P C 2
C1_12 C 0.4426(2) 0.12566(16) 0.36800(15) 0.0189(7) Uani 0.835(4) 1 d D U P C 2
C2_12 C 0.3523(3) 0.1613(2) 0.33167(18) 0.0264(8) Uani 0.835(4) 1 d D U P C 2
F1_12 F 0.2917(4) 0.1174(3) 0.33013(19) 0.0381(9) Uani 0.835(4) 1 d D U P C 2
F2_12 F 0.3774(2) 0.18660(15) 0.27650(11) 0.0399(6) Uani 0.835(4) 1 d D U P C 2
F3_12 F 0.3020(3) 0.21152(19) 0.35699(12) 0.0324(6) Uani 0.835(4) 1 d D U P C 2
C3_12 C 0.5223(2) 0.17267(16) 0.35915(14) 0.0296(7) Uani 0.835(4) 1 d D U P C 2
F4_12 F 0.58525(13) 0.15455(9) 0.40206(11) 0.0426(6) Uani 0.835(4) 1 d D U P C
2
F5_12 F 0.4815(4) 0.23736(18) 0.35982(19) 0.0374(8) Uani 0.835(4) 1 d D U P C 2
F6_12 F 0.57341(15) 0.17015(10) 0.30799(11) 0.0458(6) Uani 0.835(4) 1 d D U P C
2
C4_12 C 0.4859(2) 0.05733(17) 0.34736(14) 0.0246(6) Uani 0.835(4) 1 d D U P C 2
F7_12 F 0.57593(12) 0.03448(9) 0.36814(10) 0.0320(4) Uani 0.835(4) 1 d D U P C
2
F8_12 F 0.49351(19) 0.06216(11) 0.28902(9) 0.0395(5) Uani 0.835(4) 1 d D U P C
2
F9_12 F 0.4316(3) 0.0106(2) 0.36910(18) 0.0318(8) Uani 0.835(4) 1 d D U P C 2
O1_11 O 0.30932(10) 0.51218(8) 0.37276(6) 0.0309(3) Uani 1 1 d D U . . .
C1_11 C 0.27544(14) 0.49100(10) 0.42797(9) 0.0231(4) Uani 1 1 d D U . . .
C2_11 C 0.30491(16) 0.53618(12) 0.46954(11) 0.0333(5) Uani 1 1 d D U . . .
F1_11 F 0.39979(9) 0.52033(7) 0.48041(7) 0.0437(3) Uani 1 1 d D U . . .
F2_11 F 0.25422(11) 0.53012(8) 0.52146(6) 0.0479(4) Uani 1 1 d D U . . .
F3_11 F 0.28806(10) 0.60113(7) 0.44544(7) 0.0459(4) Uani 1 1 d D U . . .
C3_11 C 0.16213(15) 0.49676(11) 0.42999(9) 0.0261(4) Uani 1 1 d D U . . .
F4_11 F 0.13496(9) 0.47428(7) 0.38384(6) 0.0347(3) Uani 1 1 d D U . . .
F5_11 F 0.11945(9) 0.56124(6) 0.42674(6) 0.0342(3) Uani 1 1 d D U . . .
F6_11 F 0.12693(10) 0.46175(7) 0.47858(6) 0.0398(3) Uani 1 1 d D U . . .
C4_11 C 0.32264(17) 0.41606(11) 0.44934(11) 0.0342(5) Uani 1 1 d D U . . .
F7_11 F 0.27978(11) 0.37387(7) 0.42548(7) 0.0486(4) Uani 1 1 d D U . . .
F8_11 F 0.31563(12) 0.39929(7) 0.50749(6) 0.0497(4) Uani 1 1 d D U . . .
F9_11 F 0.41694(10) 0.40592(7) 0.43274(7) 0.0435(3) Uani 1 1 d D U . . .
O1_10 O 0.26816(10) 0.48303(7) 0.25808(7) 0.0276(3) Uani 1 1 d D U . . .
C1_10 C 0.29433(14) 0.42693(10) 0.23243(9) 0.0239(4) Uani 1 1 d D U . . .
C2_10 C 0.2824(2) 0.44645(12) 0.16518(11) 0.0432(6) Uani 1 1 d D U . . .
F1_10 F 0.18794(13) 0.46244(8) 0.15245(7) 0.0554(4) Uani 1 1 d D U . . .
F2_10 F 0.32350(16) 0.39607(9) 0.13669(7) 0.0684(5) Uani 1 1 d D U . . .
F3_10 F 0.32439(14) 0.50009(8) 0.14417(7) 0.0609(5) Uani 1 1 d D U . . .
C3_10 C 0.40142(16) 0.39220(11) 0.24532(11) 0.0339(5) Uani 1 1 d D U . . .
F4_10 F 0.42077(10) 0.39390(8) 0.30061(7) 0.0461(4) Uani 1 1 d D U . . .
F5_10 F 0.46499(10) 0.42506(7) 0.21051(8) 0.0508(4) Uani 1 1 d D U . . .
F6_10 F 0.41950(10) 0.32790(7) 0.23728(7) 0.0455(4) Uani 1 1 d D U . . .
C4_10 C 0.22422(16) 0.37600(11) 0.25872(11) 0.0327(5) Uani 1 1 d D U . . .
F7_10 F 0.24712(11) 0.34793(7) 0.31302(7) 0.0471(4) Uani 1 1 d D U . . .
F8_10 F 0.22715(11) 0.32623(7) 0.22732(8) 0.0502(4) Uani 1 1 d D U . . .
F9_10 F 0.13184(9) 0.40762(7) 0.26060(8) 0.0466(4) Uani 1 1 d D U . . .
O1_9 O 0.4110(3) 0.5611(3) 0.2699(3) 0.0228(9) Uani 0.818(4) 1 d D U P D 1
C1_9 C 0.4946(3) 0.58524(18) 0.27654(16) 0.0233(8) Uani 0.818(4) 1 d D U P D 1
C2_9 C 0.5401(3) 0.6044(2) 0.21372(18) 0.0307(9) Uani 0.818(4) 1 d D U P D 1
F1_9 F 0.49209(16) 0.66257(11) 0.18600(11) 0.0401(5) Uani 0.818(4) 1 d D U P D
1
F2_9 F 0.63430(16) 0.61098(14) 0.21458(13) 0.0458(6) Uani 0.818(4) 1 d D U P D
1
F3_9 F 0.5360(2) 0.55700(15) 0.18100(14) 0.0404(6) Uani 0.818(4) 1 d D U P D 1
C3_9 C 0.5673(3) 0.5291(2) 0.31330(18) 0.0308(9) Uani 0.818(4) 1 d D U P D 1
F4_9 F 0.52246(12) 0.49871(12) 0.36060(8) 0.0372(5) Uani 0.818(4) 1 d D U P D 1
F5_9 F 0.60559(17) 0.48114(10) 0.28164(9) 0.0454(5) Uani 0.818(4) 1 d D U P D 1
F6_9 F 0.64107(16) 0.55347(13) 0.33127(13) 0.0491(6) Uani 0.818(4) 1 d D U P D
1
C4_9 C 0.4728(3) 0.6484(2) 0.30711(19) 0.0359(9) Uani 0.818(4) 1 d D U P D 1
F7_9 F 0.45658(19) 0.63032(11) 0.36538(9) 0.0492(6) Uani 0.818(4) 1 d D U P D 1
F8_9 F 0.5459(3) 0.68416(19) 0.29942(18) 0.0530(9) Uani 0.818(4) 1 d D U P D 1
F9_9 F 0.39307(16) 0.68910(11) 0.28666(12) 0.0508(6) Uani 0.818(4) 1 d D U P D
1
O1_8 O 0.0980(13) 0.7033(9) 0.2028(4) 0.035(3) Uani 0.484(4) 1 d D U P B 1
C1_8 C 0.1322(6) 0.7230(4) 0.1471(4) 0.0264(18) Uani 0.484(4) 1 d D U P B 1
C2_8 C 0.0451(4) 0.7719(3) 0.1166(2) 0.0311(11) Uani 0.484(4) 1 d D U P B 1
F1_8 F -0.0200(2) 0.7376(2) 0.10245(14) 0.0510(11) Uani 0.484(4) 1 d D U P B 1
F2_8 F 0.0724(9) 0.8113(7) 0.0674(4) 0.0413(17) Uani 0.484(4) 1 d D U P B 1
F3_8 F 0.0008(7) 0.8124(6) 0.1530(4) 0.054(2) Uani 0.484(4) 1 d D U P B 1
C3_8 C 0.2196(4) 0.7619(3) 0.1494(2) 0.0455(14) Uani 0.484(4) 1 d D U P B 1
F4_8 F 0.2827(11) 0.7233(7) 0.1889(6) 0.071(3) Uani 0.484(4) 1 d D U P B 1
F5_8 F 0.1880(4) 0.8217(3) 0.1639(2) 0.0692(14) Uani 0.484(4) 1 d D U P B 1
F6_8 F 0.2672(6) 0.7726(3) 0.0974(3) 0.0539(15) Uani 0.484(4) 1 d D U P B 1
C4_8 C 0.1666(5) 0.6644(3) 0.1126(3) 0.0556(16) Uani 0.484(4) 1 d D U P B 1
F7_8 F 0.2544(4) 0.6324(3) 0.1266(3) 0.098(2) Uani 0.484(4) 1 d D U P B 1
F8_8 F 0.1745(8) 0.6836(7) 0.0556(4) 0.071(2) Uani 0.484(4) 1 d D U P B 1
F9_8 F 0.1034(7) 0.6184(4) 0.1197(4) 0.062(2) Uani 0.484(4) 1 d D U P B 1
O1_7 O 0.01167(9) 0.64430(7) 0.31030(6) 0.0193(3) Uani 1 1 d D U . . .
C1_7 C -0.07898(12) 0.62864(9) 0.30738(8) 0.0176(4) Uani 1 1 d D U . . .
C2_7 C -0.07481(14) 0.57368(10) 0.26778(9) 0.0252(4) Uani 1 1 d D U . . .
F1_7 F -0.07108(10) 0.60045(7) 0.21079(5) 0.0347(3) Uani 1 1 d D U . . .
F2_7 F -0.15277(9) 0.54177(6) 0.27717(6) 0.0343(3) Uani 1 1 d D U . . .
F3_7 F 0.00463(9) 0.52679(6) 0.27778(6) 0.0365(3) Uani 1 1 d D U . . .
C3_7 C -0.11488(13) 0.60118(10) 0.37102(9) 0.0210(4) Uani 1 1 d D U . . .
F4_7 F -0.09320(8) 0.63755(6) 0.40927(5) 0.0264(3) Uani 1 1 d D U . . .
F5_7 F -0.07077(9) 0.53704(6) 0.38796(5) 0.0278(3) Uani 1 1 d D U . . .
F6_7 F -0.21115(8) 0.60131(6) 0.37530(6) 0.0305(3) Uani 1 1 d D U . . .
C4_7 C -0.15204(13) 0.69307(10) 0.28200(9) 0.0224(4) Uani 1 1 d D U . . .
F7_7 F -0.17389(9) 0.73467(6) 0.32150(6) 0.0303(3) Uani 1 1 d D U . . .
F8_7 F -0.23525(8) 0.67760(6) 0.26685(6) 0.0326(3) Uani 1 1 d D U . . .
F9_7 F -0.11227(8) 0.72731(6) 0.23460(5) 0.0290(3) Uani 1 1 d D U . . .
O1_6 O 0.15067(10) 0.73196(7) 0.31059(7) 0.0314(3) Uani 1 1 d D U . . .
C1_6 C 0.12907(14) 0.78421(9) 0.34131(9) 0.0228(4) Uani 1 1 d D U . . .
C2_6 C 0.22731(15) 0.80827(10) 0.34920(10) 0.0268(4) Uani 1 1 d D U . . .
F1_6 F 0.28164(9) 0.76252(7) 0.38767(6) 0.0365(3) Uani 1 1 d D U . . .
F2_6 F 0.21267(9) 0.86724(6) 0.36919(6) 0.0346(3) Uani 1 1 d D U . . .
F3_6 F 0.27903(9) 0.81593(6) 0.29875(6) 0.0317(3) Uani 1 1 d D U . . .
C3_6 C 0.05784(15) 0.84368(10) 0.30718(10) 0.0275(4) Uani 1 1 d D U . . .
F4_6 F -0.01311(9) 0.81956(7) 0.28543(6) 0.0379(3) Uani 1 1 d D U . . .
F5_6 F 0.10377(10) 0.87739(6) 0.26189(6) 0.0364(3) Uani 1 1 d D U . . .
F6_6 F 0.01561(10) 0.88837(6) 0.34119(6) 0.0358(3) Uani 1 1 d D U . . .
C4_6 C 0.08062(15) 0.76139(10) 0.40261(10) 0.0285(5) Uani 1 1 d D U . . .
F7_6 F -0.01374(9) 0.75887(6) 0.39858(6) 0.0333(3) Uani 1 1 d D U . . .
F8_6 F 0.08693(10) 0.80314(7) 0.44087(6) 0.0363(3) Uani 1 1 d D U . . .
F9_6 F 0.12413(10) 0.69986(7) 0.42611(7) 0.0444(4) Uani 1 1 d D U . . .
C1 C 0.89870(16) 0.37912(11) 0.14900(10) 0.0289(5) Uani 1 1 d . . . . .
C2 C 0.96402(15) 0.33384(11) 0.11936(9) 0.0272(4) Uani 1 1 d . . . . .
C3 C 0.93010(15) 0.28184(11) 0.09768(9) 0.0263(4) Uani 1 1 d . . . . .
C4 C 0.83022(16) 0.27406(11) 0.10601(10) 0.0290(5) Uani 1 1 d . . . . .
C5 C 0.76508(15) 0.31892(12) 0.13673(10) 0.0313(5) Uani 1 1 d . . . . .
C6 C 0.79908(15) 0.37157(11) 0.15830(10) 0.0300(5) Uani 1 1 d . . . . .
C7 C 0.93412(19) 0.43811(13) 0.16797(12) 0.0419(6) Uani 1 1 d . . . . .
H7A H 0.957656 0.467070 0.133204 0.063 Uiso 1 1 calc R U . . .
H7B H 0.987695 0.420973 0.195014 0.063 Uiso 1 1 calc R U . . .
H7C H 0.880003 0.464559 0.187991 0.063 Uiso 1 1 calc R U . . .
C8 C 1.06987(17) 0.34290(13) 0.10869(12) 0.0376(5) Uani 1 1 d . . . . .
H8A H 1.110196 0.299510 0.103199 0.056 Uiso 1 1 calc R U . . .
H8B H 1.091983 0.358458 0.142701 0.056 Uiso 1 1 calc R U . . .
H8C H 1.076188 0.376633 0.073230 0.056 Uiso 1 1 calc R U . . .
C9 C 1.00066(17) 0.23774(13) 0.06164(10) 0.0357(5) Uani 1 1 d . . . . .
H9A H 0.967585 0.203135 0.050503 0.054 Uiso 1 1 calc R U . . .
H9B H 1.057213 0.215612 0.085077 0.054 Uiso 1 1 calc R U . . .
H9C H 1.022934 0.265892 0.025959 0.054 Uiso 1 1 calc R U . . .
C10 C 0.79065(18) 0.22088(13) 0.08032(11) 0.0392(6) Uani 1 1 d . . . . .
H10A H 0.749337 0.242980 0.047315 0.059 Uiso 1 1 calc R U . . .
H10B H 0.751620 0.195951 0.110776 0.059 Uiso 1 1 calc R U . . .
H10C H 0.845368 0.189245 0.066225 0.059 Uiso 1 1 calc R U . . .
C11 C 0.65801(17) 0.31147(16) 0.14435(13) 0.0486(7) Uani 1 1 d . . . . .
H11A H 0.628227 0.322374 0.105773 0.073 Uiso 1 1 calc R U . . .
H11B H 0.623992 0.342539 0.170178 0.073 Uiso 1 1 calc R U . . .
H11C H 0.652471 0.264674 0.162035 0.073 Uiso 1 1 calc R U . . .
C12 C 0.72902(19) 0.42240(13) 0.18721(13) 0.0448(6) Uani 1 1 d . . . . .
H12A H 0.716326 0.465292 0.159734 0.067 Uiso 1 1 calc R U . . .
H12B H 0.757620 0.429945 0.222743 0.067 Uiso 1 1 calc R U . . .
H12C H 0.667335 0.405178 0.198066 0.067 Uiso 1 1 calc R U . . .
C1_4 C 0.71978(14) 0.28425(10) 0.34149(9) 0.0239(4) Uani 1 1 d D U . . .
C2_4 C 0.78990(14) 0.24023(10) 0.37439(9) 0.0232(4) Uani 1 1 d D U . . .
C3_4 C 0.79201(15) 0.23651(10) 0.43406(9) 0.0263(4) Uani 1 1 d D U . . .
H3_4 H 0.840605 0.205725 0.456562 0.032 Uiso 1 1 calc R U . . .
C4_4 C 0.71993(15) 0.27975(11) 0.46038(10) 0.0296(5) Uani 1 1 d D U . . .
H4_4 H 0.719001 0.278745 0.501804 0.036 Uiso 1 1 calc R U . . .
C5_4 C 0.64966(15) 0.32416(11) 0.42722(10) 0.0311(5) Uani 1 1 d D U . . .
H5_4 H 0.601344 0.353511 0.446120 0.037 Uiso 1 1 calc R U . . .
C6_4 C 0.64846(15) 0.32661(11) 0.36672(10) 0.0279(4) Uani 1 1 d D U . . .
H6_4 H 0.599714 0.356696 0.343798 0.033 Uiso 1 1 calc R U . . .
F1_4 F 0.72670(9) 0.28440(7) 0.28133(5) 0.0319(3) Uani 1 1 d D U . . .
F2_4 F 0.86141(9) 0.20177(6) 0.34418(5) 0.0302(3) Uani 1 1 d D U . . .
C1_3 C 0.94134(15) 0.34191(10) 0.34142(9) 0.0262(4) Uani 1 1 d D U . . .
C2_3 C 1.02163(15) 0.29240(11) 0.35039(9) 0.0283(5) Uani 1 1 d D U . . .
C3_3 C 1.07361(16) 0.28159(11) 0.40047(10) 0.0311(5) Uani 1 1 d D U . . .
H3_3 H 1.129665 0.247167 0.406362 0.037 Uiso 1 1 calc R U . . .
C4_3 C 1.04101(16) 0.32300(11) 0.44225(10) 0.0303(5) Uani 1 1 d D U . . .
H4_3 H 1.074854 0.316755 0.477767 0.036 Uiso 1 1 calc R U . . .
C5_3 C 0.95976(16) 0.37331(11) 0.43281(10) 0.0301(5) Uani 1 1 d D U . . .
H5_3 H 0.939067 0.401417 0.461836 0.036 Uiso 1 1 calc R U . . .
C6_3 C 0.90810(16) 0.38343(10) 0.38191(10) 0.0274(4) Uani 1 1 d D U . . .
H6_3 H 0.852019 0.417721 0.375384 0.033 Uiso 1 1 calc R U . . .
F1_3 F 0.89262(10) 0.34734(7) 0.28987(6) 0.0362(3) Uani 1 1 d D U . . .
F2_3 F 1.04703(10) 0.25397(7) 0.30614(6) 0.0417(3) Uani 1 1 d D U . . .
C1_2 C 1.13280(14) 0.13640(10) 0.22571(9) 0.0237(4) Uani 1 1 d D U . . .
C2_2 C 1.08576(14) 0.09796(10) 0.26994(9) 0.0237(4) Uani 1 1 d D U . . .
C3_2 C 1.12673(16) 0.03350(11) 0.29360(10) 0.0295(5) Uani 1 1 d D U . . .
H3_2 H 1.093777 0.007129 0.324238 0.035 Uiso 1 1 calc R U . . .
C4_2 C 1.21879(17) 0.00811(11) 0.27093(11) 0.0330(5) Uani 1 1 d D U . . .
H4_2 H 1.249532 -0.036530 0.286291 0.040 Uiso 1 1 calc R U . . .
C5_2 C 1.26595(16) 0.04683(12) 0.22653(10) 0.0329(5) Uani 1 1 d D U . . .
H5_2 H 1.328791 0.028540 0.211730 0.039 Uiso 1 1 calc R U . . .
C6_2 C 1.22282(15) 0.11228(12) 0.20310(10) 0.0300(5) Uani 1 1 d D U . . .
H6_2 H 1.254975 0.139178 0.172447 0.036 Uiso 1 1 calc R U . . .
F1_2 F 1.08523(8) 0.20094(6) 0.20417(5) 0.0286(3) Uani 1 1 d D U . . .
F2_2 F 0.99459(8) 0.12680(6) 0.28931(5) 0.0293(3) Uani 1 1 d D U . . .
C1_1 C 0.89589(15) 0.07936(11) 0.19527(9) 0.0262(4) Uani 1 1 d D U . . .
C2_1 C 0.81486(15) 0.09002(11) 0.23179(10) 0.0297(5) Uani 1 1 d D U . . .
C3_1 C 0.76679(17) 0.03807(12) 0.25744(10) 0.0351(5) Uani 1 1 d D U . . .
H3_1 H 0.710621 0.045688 0.283003 0.042 Uiso 1 1 calc R U . . .
C4_1 C 0.80362(17) -0.02613(12) 0.24451(10) 0.0357(5) Uani 1 1 d D U . . .
H4_1 H 0.772326 -0.063378 0.261659 0.043 Uiso 1 1 calc R U . . .
C5_1 C 0.88483(17) -0.03664(12) 0.20722(10) 0.0326(5) Uani 1 1 d D U . . .
H5_1 H 0.908405 -0.080942 0.198701 0.039 Uiso 1 1 calc R U . . .
C6_1 C 0.93282(16) 0.01673(11) 0.18183(10) 0.0293(5) Uani 1 1 d D U . . .
H6_1 H 0.989030 0.009819 0.156171 0.035 Uiso 1 1 calc R U . . .
F1_1 F 0.93993(9) 0.13507(6) 0.17322(6) 0.0313(3) Uani 1 1 d D U . . .
F2_1 F 0.78455(9) 0.15540(7) 0.24266(6) 0.0396(3) Uani 1 1 d D U . . .
Sr1 Sr 0.90281(2) 0.24471(2) 0.23005(2) 0.02543(5) Uani 1 1 d . . . . .
Al1 Al 0.40601(4) 0.07156(3) 0.49322(3) 0.01613(11) Uani 1 1 d D . . . .
Al2 Al 0.11078(4) 0.67525(3) 0.27561(2) 0.01517(11) Uani 1 1 d D . . . .
Al4 Al 0.41576(4) 0.07581(3) 0.98097(2) 0.01731(11) Uani 1 1 d D . . . .
Al3 Al 0.30455(4) 0.53643(3) 0.29884(3) 0.01636(11) Uani 1 1 d D . . . .
F3 F 0.500000 0.000000 1.000000 0.0204(3) Uani 1 2 d S . P A .
F2 F 0.20843(7) 0.60625(5) 0.28660(5) 0.0196(2) Uani 1 1 d . . . . .
F1 F 0.500000 0.000000 0.500000 0.0174(3) Uani 1 2 d S . P C .
O1_22 O 0.4016(14) 0.5713(16) 0.2667(12) 0.028(5) Uani 0.182(4) 1 d D U P D 2
C1_22 C 0.4895(11) 0.5906(7) 0.2699(6) 0.027(3) Uani 0.182(4) 1 d D U P D 2
C2_22 C 0.5586(10) 0.5361(7) 0.3092(6) 0.033(3) Uani 0.182(4) 1 d D U P D 2
F1_22 F 0.5346(6) 0.5352(6) 0.3666(4) 0.046(2) Uani 0.182(4) 1 d D U P D 2
F2_22 F 0.6532(6) 0.5425(6) 0.3005(5) 0.044(2) Uani 0.182(4) 1 d D U P D 2
F3_22 F 0.5534(7) 0.4742(4) 0.2987(5) 0.046(2) Uani 0.182(4) 1 d D U P D 2
C3_22 C 0.5377(11) 0.6053(8) 0.2072(6) 0.035(4) Uani 0.182(4) 1 d D U P D 2
F4_22 F 0.4721(7) 0.6398(5) 0.1697(5) 0.043(2) Uani 0.182(4) 1 d D U P D 2
F5_22 F 0.5740(10) 0.5472(7) 0.1889(8) 0.057(3) Uani 0.182(4) 1 d D U P D 2
F6_22 F 0.6094(9) 0.6414(6) 0.2058(7) 0.059(3) Uani 0.182(4) 1 d D U P D 2
C4_22 C 0.4693(12) 0.6565(8) 0.2982(7) 0.045(4) Uani 0.182(4) 1 d D U P D 2
F7_22 F 0.4304(9) 0.7084(4) 0.2586(5) 0.059(3) Uani 0.182(4) 1 d D U P D 2
F8_22 F 0.5530(13) 0.6667(9) 0.3173(9) 0.060(4) Uani 0.182(4) 1 d D U P D 2
F9_22 F 0.4023(8) 0.6476(5) 0.3421(5) 0.052(2) Uani 0.182(4) 1 d D U P D 2
O1_23 O 0.2987(6) 0.0518(6) 0.4783(5) 0.020(2) Uani 0.129(2) 1 d D U P C 2
C1_23 C 0.2161(9) 0.0256(7) 0.4980(6) 0.023(3) Uani 0.129(2) 1 d D U P C 2
C2_23 C 0.1231(10) 0.0780(8) 0.4808(7) 0.033(4) Uani 0.129(2) 1 d D U P C 2
F1_23 F 0.1339(10) 0.1386(6) 0.4911(7) 0.055(3) Uani 0.129(2) 1 d D U P C 2
F2_23 F 0.0443(7) 0.0595(6) 0.5107(6) 0.048(3) Uani 0.129(2) 1 d D U P C 2
F3_23 F 0.1102(9) 0.0872(7) 0.4231(5) 0.063(4) Uani 0.129(2) 1 d D U P C 2
C3_23 C 0.2186(15) -0.0381(9) 0.4691(9) 0.031(4) Uani 0.129(2) 1 d D U P C 2
F4_23 F 0.2797(17) -0.0900(12) 0.4968(13) 0.061(5) Uani 0.129(2) 1 d D U P C 2
F5_23 F 0.250(2) -0.0263(13) 0.4133(9) 0.046(4) Uani 0.129(2) 1 d D U P C 2
F6_23 F 0.1313(14) -0.0555(11) 0.4691(10) 0.038(4) Uani 0.129(2) 1 d D U P C 2
C4_23 C 0.2153(11) 0.0054(8) 0.5656(6) 0.047(4) Uani 0.129(2) 1 d D U P C 2
F7_23 F 0.3046(9) -0.0199(8) 0.5842(6) 0.080(5) Uani 0.129(2) 1 d D U P C 2
F8_23 F 0.1597(11) -0.0420(7) 0.5859(5) 0.050(3) Uani 0.129(2) 1 d D U P C 2
F9_23 F 0.1804(14) 0.0608(8) 0.5907(7) 0.064(4) Uani 0.129(2) 1 d D U P C 2
O1_5 O 0.4468(10) 0.1114(9) 0.4215(5) 0.023(3) Uani 0.165(4) 1 d D U P C 1
C1_5 C 0.4460(10) 0.1270(7) 0.3607(6) 0.025(3) Uani 0.165(4) 1 d D U P C 1
C2_5 C 0.4699(10) 0.0624(8) 0.3309(6) 0.032(3) Uani 0.165(4) 1 d D U P C 1
F1_5 F 0.4175(17) 0.0156(12) 0.3566(11) 0.042(4) Uani 0.165(4) 1 d D U P C 1
F2_5 F 0.4480(10) 0.0720(6) 0.2749(5) 0.046(3) Uani 0.165(4) 1 d D U P C 1
F3_5 F 0.5651(7) 0.0380(5) 0.3349(6) 0.045(3) Uani 0.165(4) 1 d D U P C 1
C3_5 C 0.5210(9) 0.1746(8) 0.3344(6) 0.037(3) Uani 0.165(4) 1 d D U P C 1
F4_5 F 0.488(2) 0.2370(9) 0.3453(11) 0.041(4) Uani 0.165(4) 1 d D U P C 1
F5_5 F 0.6056(6) 0.1539(5) 0.3601(6) 0.047(3) Uani 0.165(4) 1 d D U P C 1
F6_5 F 0.5378(9) 0.1798(6) 0.2762(5) 0.053(3) Uani 0.165(4) 1 d D U P C 1
C4_5 C 0.3424(12) 0.1652(9) 0.3417(7) 0.023(3) Uani 0.165(4) 1 d D U P C 1
F7_5 F 0.3073(15) 0.2092(10) 0.3771(6) 0.033(3) Uani 0.165(4) 1 d D U P C 1
F8_5 F 0.3396(10) 0.1979(8) 0.2862(5) 0.036(3) Uani 0.165(4) 1 d D U P C 1
F9_5 F 0.2817(18) 0.1203(13) 0.3457(10) 0.037(4) Uani 0.165(4) 1 d D U P C 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
O1_19 C1_19 1.351(12) . ?
O1_19 Al4 1.687(12) . ?
C1_19 C2_19 1.548(11) . ?
C1_19 C3_19 1.552(11) . ?
C1_19 C4_19 1.553(11) . ?
C2_19 F3_19 1.322(13) . ?
C2_19 F1_19 1.325(11) . ?
C2_19 F2_19 1.355(10) . ?
C3_19 F5_19 1.321(11) . ?
C3_19 F4_19 1.323(12) . ?
C3_19 F6_19 1.335(12) . ?
C4_19 F8_19 1.308(11) . ?
C4_19 F7_19 1.334(12) . ?
C4_19 F9_19 1.338(12) . ?
O1_18 C1_18 1.358(9) . ?
O1_18 Al2 1.698(8) . ?
C1_18 C4_18 1.548(8) . ?
C1_18 C2_18 1.551(9) . ?
C1_18 C3_18 1.560(8) . ?
C2_18 F3_18 1.326(8) . ?
C2_18 F1_18 1.334(6) . ?
C2_18 F2_18 1.344(8) . ?
C3_18 F6_18 1.322(7) . ?
C3_18 F5_18 1.322(7) . ?
C3_18 F4_18 1.371(10) . ?
C4_18 F9_18 1.325(9) . ?
C4_18 F8_18 1.341(9) . ?
C4_18 F7_18 1.346(7) . ?
O1_17 C1_17 1.356(2) . ?
O1_17 Al4 1.7077(15) . ?
C1_17 C4_17 1.551(3) . ?
C1_17 C3_17 1.553(3) . ?
C1_17 C2_17 1.558(3) . ?
C2_17 F3_17 1.321(3) . ?
C2_17 F1_17 1.327(3) . ?
C2_17 F2_17 1.336(3) . ?
C3_17 F4_17 1.327(2) . ?
C3_17 F6_17 1.332(2) . ?
C3_17 F5_17 1.332(2) . ?
C4_17 F8_17 1.330(3) . ?
C4_17 F9_17 1.330(3) . ?
C4_17 F7_17 1.338(3) . ?
O1_16 C1_16 1.354(4) . ?
O1_16 Al4 1.709(4) . ?
C1_16 C2_16 1.547(4) . ?
C1_16 C4_16 1.554(4) . ?
C1_16 C3_16 1.555(4) . ?
C2_16 F3_16 1.303(5) . ?
C2_16 F2_16 1.335(4) . ?
C2_16 F1_16 1.335(4) . ?
C3_16 F5_16 1.320(4) . ?
C3_16 F6_16 1.329(4) . ?
C3_16 F4_16 1.333(5) . ?
C4_16 F8_16 1.330(3) . ?
C4_16 F9_16 1.330(7) . ?
C4_16 F7_16 1.343(4) . ?
O1_15 C1_15 1.358(2) . ?
O1_15 Al4 1.7060(14) . ?
C1_15 C3_15 1.554(3) . ?
C1_15 C4_15 1.556(3) . ?
C1_15 C2_15 1.556(3) . ?
C2_15 F3_15 1.328(2) . ?
C2_15 F1_15 1.332(3) . ?
C2_15 F2_15 1.336(2) . ?
C3_15 F4_15 1.326(2) . ?
C3_15 F5_15 1.333(2) . ?
C3_15 F6_15 1.335(2) . ?
C4_15 F9_15 1.314(3) . ?
C4_15 F7_15 1.338(2) . ?
C4_15 F8_15 1.339(2) . ?
O1_14 C1_14 1.349(3) . ?
O1_14 Al1 1.7050(17) . ?
C1_14 C2_14 1.541(4) . ?
C1_14 C3_14 1.557(4) . ?
C1_14 C4_14 1.559(4) . ?
C2_14 F1_14 1.329(4) . ?
C2_14 F3_14 1.329(4) . ?
C2_14 F2_14 1.333(4) . ?
C3_14 F4_14 1.323(3) . ?
C3_14 F6_14 1.325(3) . ?
C3_14 F5_14 1.336(3) . ?
C4_14 F7_14 1.324(3) . ?
C4_14 F9_14 1.333(3) . ?
C4_14 F8_14 1.333(3) . ?
O1_13 C1_13 1.358(2) . ?
O1_13 Al1 1.7022(14) . ?
C1_13 C3_13 1.543(3) . ?
C1_13 C2_13 1.554(3) . ?
C1_13 C4_13 1.558(3) . ?
C2_13 F3_13 1.328(2) . ?
C2_13 F2_13 1.332(3) . ?
C2_13 F1_13 1.335(3) . ?
C3_13 F6_13 1.328(2) . ?
C3_13 F4_13 1.333(3) . ?
C3_13 F5_13 1.342(3) . ?
C4_13 F8_13 1.329(2) . ?
C4_13 F9_13 1.337(2) . ?
C4_13 F7_13 1.338(2) . ?
O1_12 C1_12 1.339(4) . ?
O1_12 Al1 1.672(3) . ?
C1_12 C4_12 1.551(4) . ?
C1_12 C2_12 1.553(4) . ?
C1_12 C3_12 1.563(4) . ?
C2_12 F3_12 1.329(4) . ?
C2_12 F2_12 1.332(4) . ?
C2_12 F1_12 1.334(4) . ?
C3_12 F4_12 1.325(3) . ?
C3_12 F6_12 1.336(3) . ?
C3_12 F5_12 1.338(4) . ?
C4_12 F9_12 1.322(3) . ?
C4_12 F8_12 1.328(3) . ?
C4_12 F7_12 1.344(3) . ?
O1_11 C1_11 1.349(2) . ?
O1_11 Al3 1.6910(16) . ?
C1_11 C3_11 1.553(3) . ?
C1_11 C2_11 1.553(3) . ?
C1_11 C4_11 1.556(3) . ?
C2_11 F3_11 1.325(3) . ?
C2_11 F1_11 1.330(2) . ?
C2_11 F2_11 1.342(3) . ?
C3_11 F4_11 1.328(2) . ?
C3_11 F6_11 1.329(2) . ?
C3_11 F5_11 1.330(2) . ?
C4_11 F8_11 1.325(3) . ?
C4_11 F9_11 1.327(3) . ?
C4_11 F7_11 1.332(3) . ?
O1_10 C1_10 1.355(2) . ?
O1_10 Al3 1.7086(14) . ?
C1_10 C2_10 1.544(3) . ?
C1_10 C3_10 1.554(3) . ?
C1_10 C4_10 1.559(3) . ?
C2_10 F3_10 1.325(3) . ?
C2_10 F2_10 1.333(3) . ?
C2_10 F1_10 1.334(3) . ?
C3_10 F4_10 1.327(3) . ?
C3_10 F6_10 1.327(2) . ?
C3_10 F5_10 1.336(3) . ?
C4_10 F7_10 1.317(3) . ?
C4_10 F9_10 1.330(2) . ?
C4_10 F8_10 1.334(3) . ?
O1_9 C1_9 1.363(4) . ?
O1_9 Al3 1.696(3) . ?
C1_9 C4_9 1.542(4) . ?
C1_9 C2_9 1.551(4) . ?
C1_9 C3_9 1.554(4) . ?
C2_9 F1_9 1.330(4) . ?
C2_9 F3_9 1.331(4) . ?
C2_9 F2_9 1.339(4) . ?
C3_9 F4_9 1.327(4) . ?
C3_9 F6_9 1.329(4) . ?
C3_9 F5_9 1.332(4) . ?
C4_9 F9_9 1.321(4) . ?
C4_9 F8_9 1.331(4) . ?
C4_9 F7_9 1.343(4) . ?
O1_8 C1_8 1.355(9) . ?
O1_8 Al2 1.686(8) . ?
C1_8 C4_8 1.532(8) . ?
C1_8 C2_8 1.547(8) . ?
C1_8 C3_8 1.566(8) . ?
C2_8 F1_8 1.321(6) . ?
C2_8 F3_8 1.322(8) . ?
C2_8 F2_8 1.342(9) . ?
C3_8 F5_8 1.307(7) . ?
C3_8 F6_8 1.330(7) . ?
C3_8 F4_8 1.352(10) . ?
C4_8 F8_8 1.304(9) . ?
C4_8 F7_8 1.309(8) . ?
C4_8 F9_8 1.371(9) . ?
O1_7 C1_7 1.358(2) . ?
O1_7 Al2 1.7015(13) . ?
C1_7 C2_7 1.550(3) . ?
C1_7 C3_7 1.555(3) . ?
C1_7 C4_7 1.560(3) . ?
C2_7 F3_7 1.329(2) . ?
C2_7 F1_7 1.332(2) . ?
C2_7 F2_7 1.341(2) . ?
C3_7 F4_7 1.323(2) . ?
C3_7 F6_7 1.331(2) . ?
C3_7 F5_7 1.341(2) . ?
C4_7 F9_7 1.329(2) . ?
C4_7 F7_7 1.330(2) . ?
C4_7 F8_7 1.331(2) . ?
O1_6 C1_6 1.354(2) . ?
O1_6 Al2 1.6983(15) . ?
C1_6 C4_6 1.552(3) . ?
C1_6 C3_6 1.554(3) . ?
C1_6 C2_6 1.557(3) . ?
C2_6 F3_6 1.322(2) . ?
C2_6 F2_6 1.333(2) . ?
C2_6 F1_6 1.334(2) . ?
C3_6 F5_6 1.332(2) . ?
C3_6 F6_6 1.332(2) . ?
C3_6 F4_6 1.334(2) . ?
C4_6 F9_6 1.328(2) . ?
C4_6 F7_6 1.329(2) . ?
C4_6 F8_6 1.341(2) . ?
C1 C2 1.404(3) . ?
C1 C6 1.414(3) . ?
C1 C7 1.510(3) . ?
C1 Sr1 3.020(2) . ?
C2 C3 1.404(3) . ?
C2 C8 1.509(3) . ?
C2 Sr1 3.021(2) . ?
C3 C4 1.417(3) . ?
C3 C9 1.512(3) . ?
C3 Sr1 3.025(2) . ?
C4 C5 1.411(3) . ?
C4 C10 1.513(3) . ?
C4 Sr1 3.022(2) . ?
C5 C6 1.415(3) . ?
C5 C11 1.513(3) . ?
C5 Sr1 2.997(2) . ?
C6 C12 1.499(3) . ?
C6 Sr1 2.999(2) . ?
C1_4 C6_4 1.360(3) . ?
C1_4 C2_4 1.372(3) . ?
C1_4 F1_4 1.382(2) . ?
C2_4 C3_4 1.366(3) . ?
C2_4 F2_4 1.378(2) . ?
C3_4 C4_4 1.389(3) . ?
C4_4 C5_4 1.380(3) . ?
C5_4 C6_4 1.387(3) . ?
F1_4 Sr1 2.6916(12) . ?
F2_4 Sr1 2.6775(13) . ?
C1_3 C2_3 1.364(3) . ?
C1_3 C6_3 1.367(3) . ?
C1_3 F1_3 1.386(2) . ?
C2_3 C3_3 1.368(3) . ?
C2_3 F2_3 1.378(2) . ?
C3_3 C4_3 1.387(3) . ?
C4_3 C5_3 1.384(3) . ?
C5_3 C6_3 1.383(3) . ?
F1_3 Sr1 2.6678(13) . ?
F2_3 Sr1 2.8004(14) . ?
C1_2 C6_2 1.361(3) . ?
C1_2 C2_2 1.372(3) . ?
C1_2 F1_2 1.384(2) . ?
C2_2 C3_2 1.366(3) . ?
C2_2 F2_2 1.376(2) . ?
C3_2 C4_2 1.392(3) . ?
C4_2 C5_2 1.378(3) . ?
C5_2 C6_2 1.390(3) . ?
F1_2 Sr1 2.5942(12) . ?
F2_2 Sr1 2.6935(13) . ?
C1_1 C6_1 1.364(3) . ?
C1_1 C2_1 1.365(3) . ?
C1_1 F1_1 1.381(2) . ?
C2_1 C3_1 1.371(3) . ?
C2_1 F2_1 1.380(2) . ?
C3_1 C4_1 1.388(3) . ?
C4_1 C5_1 1.377(3) . ?
C5_1 C6_1 1.391(3) . ?
F1_1 Sr1 2.7276(12) . ?
F2_1 Sr1 2.6163(13) . ?
Al1 O1_23 1.680(8) . ?
Al1 F1 1.7663(5) . ?
Al1 O1_5 1.808(11) . ?
Al2 F2 1.7665(11) . ?
Al4 F3 1.7700(5) . ?
Al3 O1_22 1.695(13) . ?
Al3 F2 1.7656(11) . ?
O1_22 C1_22 1.354(13) . ?
C1_22 C2_22 1.538(12) . ?
C1_22 C3_22 1.552(12) . ?
C1_22 C4_22 1.560(12) . ?
C2_22 F3_22 1.334(12) . ?
C2_22 F2_22 1.339(13) . ?
C2_22 F1_22 1.339(13) . ?
C3_22 F4_22 1.319(13) . ?
C3_22 F5_22 1.325(13) . ?
C3_22 F6_22 1.331(13) . ?
C4_22 F7_22 1.330(13) . ?
C4_22 F8_22 1.330(13) . ?
C4_22 F9_22 1.336(13) . ?
O1_23 C1_23 1.362(12) . ?
C1_23 C4_23 1.540(12) . ?
C1_23 C3_23 1.547(12) . ?
C1_23 C2_23 1.548(12) . ?
C2_23 F2_23 1.325(13) . ?
C2_23 F1_23 1.327(13) . ?
C2_23 F3_23 1.330(13) . ?
C3_23 F6_23 1.319(13) . ?
C3_23 F5_23 1.322(13) . ?
C3_23 F4_23 1.328(13) . ?
C4_23 F7_23 1.325(12) . ?
C4_23 F8_23 1.338(12) . ?
C4_23 F9_23 1.352(13) . ?
O1_5 C1_5 1.382(12) . ?
C1_5 C2_5 1.557(12) . ?
C1_5 C4_5 1.561(12) . ?
C1_5 C3_5 1.562(12) . ?
C2_5 F2_5 1.321(12) . ?
C2_5 F1_5 1.329(13) . ?
C2_5 F3_5 1.331(12) . ?
C3_5 F5_5 1.320(12) . ?
C3_5 F4_5 1.332(13) . ?
C3_5 F6_5 1.333(12) . ?
C4_5 F7_5 1.320(13) . ?
C4_5 F9_5 1.332(13) . ?
C4_5 F8_5 1.335(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
C1_19 O1_19 Al4 151(2) . . ?
O1_19 C1_19 C2_19 105.2(13) . . ?
O1_19 C1_19 C3_19 110.1(15) . . ?
C2_19 C1_19 C3_19 109.7(9) . . ?
O1_19 C1_19 C4_19 109.3(15) . . ?
C2_19 C1_19 C4_19 112.8(10) . . ?
C3_19 C1_19 C4_19 109.6(9) . . ?
F3_19 C2_19 F1_19 109.6(16) . . ?
F3_19 C2_19 F2_19 106.6(17) . . ?
F1_19 C2_19 F2_19 108.7(10) . . ?
F3_19 C2_19 C1_19 112.5(16) . . ?
F1_19 C2_19 C1_19 111.3(10) . . ?
F2_19 C2_19 C1_19 107.9(9) . . ?
F5_19 C3_19 F4_19 110.5(14) . . ?
F5_19 C3_19 F6_19 103.0(11) . . ?
F4_19 C3_19 F6_19 108.7(14) . . ?
F5_19 C3_19 C1_19 111.1(9) . . ?
F4_19 C3_19 C1_19 112.2(13) . . ?
F6_19 C3_19 C1_19 111.0(12) . . ?
F8_19 C4_19 F7_19 106.4(12) . . ?
F8_19 C4_19 F9_19 111.3(12) . . ?
F7_19 C4_19 F9_19 104.9(12) . . ?
F8_19 C4_19 C1_19 114.3(11) . . ?
F7_19 C4_19 C1_19 108.9(10) . . ?
F9_19 C4_19 C1_19 110.6(11) . . ?
C1_18 O1_18 Al2 153.6(13) . . ?
O1_18 C1_18 C4_18 113.3(9) . . ?
O1_18 C1_18 C2_18 104.8(8) . . ?
C4_18 C1_18 C2_18 109.2(6) . . ?
O1_18 C1_18 C3_18 108.7(9) . . ?
C4_18 C1_18 C3_18 111.4(6) . . ?
C2_18 C1_18 C3_18 109.1(6) . . ?
F3_18 C2_18 F1_18 109.9(5) . . ?
F3_18 C2_18 F2_18 112.9(8) . . ?
F1_18 C2_18 F2_18 105.6(5) . . ?
F3_18 C2_18 C1_18 106.1(6) . . ?
F1_18 C2_18 C1_18 110.3(5) . . ?
F2_18 C2_18 C1_18 112.1(6) . . ?
F6_18 C3_18 F5_18 110.7(5) . . ?
F6_18 C3_18 F4_18 106.5(8) . . ?
F5_18 C3_18 F4_18 111.3(7) . . ?
F6_18 C3_18 C1_18 111.3(6) . . ?
F5_18 C3_18 C1_18 110.0(5) . . ?
F4_18 C3_18 C1_18 106.9(8) . . ?
F9_18 C4_18 F8_18 108.4(8) . . ?
F9_18 C4_18 F7_18 108.5(5) . . ?
F8_18 C4_18 F7_18 107.4(8) . . ?
F9_18 C4_18 C1_18 112.5(7) . . ?
F8_18 C4_18 C1_18 109.7(8) . . ?
F7_18 C4_18 C1_18 110.2(5) . . ?
C1_17 O1_17 Al4 146.92(14) . . ?
O1_17 C1_17 C4_17 110.47(17) . . ?
O1_17 C1_17 C3_17 107.59(16) . . ?
C4_17 C1_17 C3_17 109.49(17) . . ?
O1_17 C1_17 C2_17 111.53(17) . . ?
C4_17 C1_17 C2_17 108.60(18) . . ?
C3_17 C1_17 C2_17 109.13(17) . . ?
F3_17 C2_17 F1_17 108.3(2) . . ?
F3_17 C2_17 F2_17 107.55(19) . . ?
F1_17 C2_17 F2_17 107.51(18) . . ?
F3_17 C2_17 C1_17 110.29(18) . . ?
F1_17 C2_17 C1_17 110.96(18) . . ?
F2_17 C2_17 C1_17 112.04(19) . . ?
F4_17 C3_17 F6_17 107.76(17) . . ?
F4_17 C3_17 F5_17 106.79(18) . . ?
F6_17 C3_17 F5_17 107.63(17) . . ?
F4_17 C3_17 C1_17 111.03(16) . . ?
F6_17 C3_17 C1_17 112.55(18) . . ?
F5_17 C3_17 C1_17 110.83(17) . . ?
F8_17 C4_17 F9_17 108.26(19) . . ?
F8_17 C4_17 F7_17 107.06(19) . . ?
F9_17 C4_17 F7_17 107.34(19) . . ?
F8_17 C4_17 C1_17 112.81(18) . . ?
F9_17 C4_17 C1_17 110.22(18) . . ?
F7_17 C4_17 C1_17 110.94(18) . . ?
C1_16 O1_16 Al4 150.3(5) . . ?
O1_16 C1_16 C2_16 108.9(4) . . ?
O1_16 C1_16 C4_16 109.5(4) . . ?
C2_16 C1_16 C4_16 109.8(3) . . ?
O1_16 C1_16 C3_16 110.3(4) . . ?
C2_16 C1_16 C3_16 109.5(3) . . ?
C4_16 C1_16 C3_16 108.8(3) . . ?
F3_16 C2_16 F2_16 109.0(3) . . ?
F3_16 C2_16 F1_16 107.1(3) . . ?
F2_16 C2_16 F1_16 106.6(3) . . ?
F3_16 C2_16 C1_16 111.9(3) . . ?
F2_16 C2_16 C1_16 111.7(3) . . ?
F1_16 C2_16 C1_16 110.2(3) . . ?
F5_16 C3_16 F6_16 108.1(3) . . ?
F5_16 C3_16 F4_16 107.2(3) . . ?
F6_16 C3_16 F4_16 107.7(4) . . ?
F5_16 C3_16 C1_16 111.1(2) . . ?
F6_16 C3_16 C1_16 113.6(3) . . ?
F4_16 C3_16 C1_16 108.8(3) . . ?
F8_16 C4_16 F9_16 107.8(4) . . ?
F8_16 C4_16 F7_16 107.7(3) . . ?
F9_16 C4_16 F7_16 107.3(4) . . ?
F8_16 C4_16 C1_16 113.4(3) . . ?
F9_16 C4_16 C1_16 110.7(4) . . ?
F7_16 C4_16 C1_16 109.6(2) . . ?
C1_15 O1_15 Al4 145.66(13) . . ?
O1_15 C1_15 C3_15 110.26(15) . . ?
O1_15 C1_15 C4_15 107.84(16) . . ?
C3_15 C1_15 C4_15 109.97(16) . . ?
O1_15 C1_15 C2_15 110.13(16) . . ?
C3_15 C1_15 C2_15 109.57(16) . . ?
C4_15 C1_15 C2_15 109.05(16) . . ?
F3_15 C2_15 F1_15 107.40(18) . . ?
F3_15 C2_15 F2_15 107.60(18) . . ?
F1_15 C2_15 F2_15 108.01(17) . . ?
F3_15 C2_15 C1_15 110.54(16) . . ?
F1_15 C2_15 C1_15 110.91(17) . . ?
F2_15 C2_15 C1_15 112.19(17) . . ?
F4_15 C3_15 F5_15 107.34(17) . . ?
F4_15 C3_15 F6_15 108.08(17) . . ?
F5_15 C3_15 F6_15 107.37(17) . . ?
F4_15 C3_15 C1_15 110.35(17) . . ?
F5_15 C3_15 C1_15 110.96(17) . . ?
F6_15 C3_15 C1_15 112.54(17) . . ?
F9_15 C4_15 F7_15 107.50(18) . . ?
F9_15 C4_15 F8_15 108.40(17) . . ?
F7_15 C4_15 F8_15 106.72(17) . . ?
F9_15 C4_15 C1_15 111.54(17) . . ?
F7_15 C4_15 C1_15 110.81(17) . . ?
F8_15 C4_15 C1_15 111.65(17) . . ?
C1_14 O1_14 Al1 160.7(2) . . ?
O1_14 C1_14 C2_14 110.2(2) . . ?
O1_14 C1_14 C3_14 108.6(2) . . ?
C2_14 C1_14 C3_14 110.0(2) . . ?
O1_14 C1_14 C4_14 110.1(2) . . ?
C2_14 C1_14 C4_14 109.3(2) . . ?
C3_14 C1_14 C4_14 108.5(2) . . ?
F1_14 C2_14 F3_14 107.2(3) . . ?
F1_14 C2_14 F2_14 108.8(3) . . ?
F3_14 C2_14 F2_14 107.3(3) . . ?
F1_14 C2_14 C1_14 110.4(3) . . ?
F3_14 C2_14 C1_14 110.1(3) . . ?
F2_14 C2_14 C1_14 112.9(3) . . ?
F4_14 C3_14 F6_14 108.1(2) . . ?
F4_14 C3_14 F5_14 107.4(2) . . ?
F6_14 C3_14 F5_14 107.6(2) . . ?
F4_14 C3_14 C1_14 110.5(2) . . ?
F6_14 C3_14 C1_14 112.5(2) . . ?
F5_14 C3_14 C1_14 110.5(2) . . ?
F7_14 C4_14 F9_14 107.4(3) . . ?
F7_14 C4_14 F8_14 108.1(2) . . ?
F9_14 C4_14 F8_14 107.2(3) . . ?
F7_14 C4_14 C1_14 111.6(3) . . ?
F9_14 C4_14 C1_14 110.2(2) . . ?
F8_14 C4_14 C1_14 112.0(2) . . ?
C1_13 O1_13 Al1 142.67(13) . . ?
O1_13 C1_13 C3_13 108.24(16) . . ?
O1_13 C1_13 C2_13 109.61(16) . . ?
C3_13 C1_13 C2_13 109.89(16) . . ?
O1_13 C1_13 C4_13 111.23(15) . . ?
C3_13 C1_13 C4_13 109.06(16) . . ?
C2_13 C1_13 C4_13 108.80(16) . . ?
F3_13 C2_13 F2_13 107.28(18) . . ?
F3_13 C2_13 F1_13 108.41(19) . . ?
F2_13 C2_13 F1_13 107.91(17) . . ?
F3_13 C2_13 C1_13 110.03(17) . . ?
F2_13 C2_13 C1_13 112.75(18) . . ?
F1_13 C2_13 C1_13 110.31(17) . . ?
F6_13 C3_13 F4_13 107.67(18) . . ?
F6_13 C3_13 F5_13 108.94(17) . . ?
F4_13 C3_13 F5_13 106.83(18) . . ?
F6_13 C3_13 C1_13 112.24(17) . . ?
F4_13 C3_13 C1_13 110.80(17) . . ?
F5_13 C3_13 C1_13 110.18(18) . . ?
F8_13 C4_13 F9_13 107.78(17) . . ?
F8_13 C4_13 F7_13 108.39(16) . . ?
F9_13 C4_13 F7_13 107.43(17) . . ?
F8_13 C4_13 C1_13 112.77(16) . . ?
F9_13 C4_13 C1_13 109.60(16) . . ?
F7_13 C4_13 C1_13 110.69(17) . . ?
C1_12 O1_12 Al1 155.9(3) . . ?
O1_12 C1_12 C4_12 110.7(3) . . ?
O1_12 C1_12 C2_12 108.1(3) . . ?
C4_12 C1_12 C2_12 110.2(3) . . ?
O1_12 C1_12 C3_12 109.2(3) . . ?
C4_12 C1_12 C3_12 109.4(2) . . ?
C2_12 C1_12 C3_12 109.3(3) . . ?
F3_12 C2_12 F2_12 108.4(3) . . ?
F3_12 C2_12 F1_12 106.8(3) . . ?
F2_12 C2_12 F1_12 108.6(3) . . ?
F3_12 C2_12 C1_12 110.6(3) . . ?
F2_12 C2_12 C1_12 112.4(3) . . ?
F1_12 C2_12 C1_12 109.8(3) . . ?
F4_12 C3_12 F6_12 107.7(2) . . ?
F4_12 C3_12 F5_12 107.7(3) . . ?
F6_12 C3_12 F5_12 107.6(3) . . ?
F4_12 C3_12 C1_12 110.6(2) . . ?
F6_12 C3_12 C1_12 112.2(2) . . ?
F5_12 C3_12 C1_12 110.9(3) . . ?
F9_12 C4_12 F8_12 109.0(3) . . ?
F9_12 C4_12 F7_12 106.5(3) . . ?
F8_12 C4_12 F7_12 107.7(2) . . ?
F9_12 C4_12 C1_12 110.3(3) . . ?
F8_12 C4_12 C1_12 113.0(3) . . ?
F7_12 C4_12 C1_12 110.1(2) . . ?
C1_11 O1_11 Al3 156.72(14) . . ?
O1_11 C1_11 C3_11 110.57(16) . . ?
O1_11 C1_11 C2_11 108.38(17) . . ?
C3_11 C1_11 C2_11 109.63(16) . . ?
O1_11 C1_11 C4_11 110.02(17) . . ?
C3_11 C1_11 C4_11 109.51(17) . . ?
C2_11 C1_11 C4_11 108.69(17) . . ?
F3_11 C2_11 F1_11 107.21(18) . . ?
F3_11 C2_11 F2_11 107.19(18) . . ?
F1_11 C2_11 F2_11 107.91(19) . . ?
F3_11 C2_11 C1_11 110.96(18) . . ?
F1_11 C2_11 C1_11 111.36(17) . . ?
F2_11 C2_11 C1_11 111.99(18) . . ?
F4_11 C3_11 F6_11 108.06(17) . . ?
F4_11 C3_11 F5_11 107.19(17) . . ?
F6_11 C3_11 F5_11 107.91(17) . . ?
F4_11 C3_11 C1_11 109.76(16) . . ?
F6_11 C3_11 C1_11 113.20(17) . . ?
F5_11 C3_11 C1_11 110.51(16) . . ?
F8_11 C4_11 F9_11 108.01(19) . . ?
F8_11 C4_11 F7_11 108.34(19) . . ?
F9_11 C4_11 F7_11 107.21(19) . . ?
F8_11 C4_11 C1_11 112.14(18) . . ?
F9_11 C4_11 C1_11 110.41(18) . . ?
F7_11 C4_11 C1_11 110.56(18) . . ?
C1_10 O1_10 Al3 146.47(13) . . ?
O1_10 C1_10 C2_10 109.40(17) . . ?
O1_10 C1_10 C3_10 111.91(16) . . ?
C2_10 C1_10 C3_10 109.90(19) . . ?
O1_10 C1_10 C4_10 107.50(17) . . ?
C2_10 C1_10 C4_10 109.58(18) . . ?
C3_10 C1_10 C4_10 108.49(17) . . ?
F3_10 C2_10 F2_10 107.9(2) . . ?
F3_10 C2_10 F1_10 107.6(2) . . ?
F2_10 C2_10 F1_10 108.2(2) . . ?
F3_10 C2_10 C1_10 110.3(2) . . ?
F2_10 C2_10 C1_10 111.7(2) . . ?
F1_10 C2_10 C1_10 111.0(2) . . ?
F4_10 C3_10 F6_10 107.9(2) . . ?
F4_10 C3_10 F5_10 107.03(19) . . ?
F6_10 C3_10 F5_10 107.65(18) . . ?
F4_10 C3_10 C1_10 110.22(17) . . ?
F6_10 C3_10 C1_10 113.09(18) . . ?
F5_10 C3_10 C1_10 110.67(19) . . ?
F7_10 C4_10 F9_10 107.7(2) . . ?
F7_10 C4_10 F8_10 107.78(18) . . ?
F9_10 C4_10 F8_10 107.16(18) . . ?
F7_10 C4_10 C1_10 110.57(18) . . ?
F9_10 C4_10 C1_10 110.70(17) . . ?
F8_10 C4_10 C1_10 112.75(19) . . ?
C1_9 O1_9 Al3 149.9(4) . . ?
O1_9 C1_9 C4_9 111.5(3) . . ?
O1_9 C1_9 C2_9 106.7(3) . . ?
C4_9 C1_9 C2_9 109.6(3) . . ?
O1_9 C1_9 C3_9 109.8(4) . . ?
C4_9 C1_9 C3_9 109.5(3) . . ?
C2_9 C1_9 C3_9 109.7(3) . . ?
F1_9 C2_9 F3_9 107.3(3) . . ?
F1_9 C2_9 F2_9 107.6(3) . . ?
F3_9 C2_9 F2_9 107.2(3) . . ?
F1_9 C2_9 C1_9 111.3(3) . . ?
F3_9 C2_9 C1_9 110.9(3) . . ?
F2_9 C2_9 C1_9 112.3(3) . . ?
F4_9 C3_9 F6_9 108.0(3) . . ?
F4_9 C3_9 F5_9 106.7(3) . . ?
F6_9 C3_9 F5_9 107.7(3) . . ?
F4_9 C3_9 C1_9 111.2(3) . . ?
F6_9 C3_9 C1_9 112.3(3) . . ?
F5_9 C3_9 C1_9 110.6(3) . . ?
F9_9 C4_9 F8_9 107.8(3) . . ?
F9_9 C4_9 F7_9 107.1(3) . . ?
F8_9 C4_9 F7_9 107.9(3) . . ?
F9_9 C4_9 C1_9 110.7(3) . . ?
F8_9 C4_9 C1_9 112.6(3) . . ?
F7_9 C4_9 C1_9 110.5(3) . . ?
C1_8 O1_8 Al2 153.7(13) . . ?
O1_8 C1_8 C4_8 114.0(10) . . ?
O1_8 C1_8 C2_8 104.9(9) . . ?
C4_8 C1_8 C2_8 110.0(6) . . ?
O1_8 C1_8 C3_8 109.1(10) . . ?
C4_8 C1_8 C3_8 108.8(6) . . ?
C2_8 C1_8 C3_8 109.9(6) . . ?
F1_8 C2_8 F3_8 107.7(6) . . ?
F1_8 C2_8 F2_8 107.9(7) . . ?
F3_8 C2_8 F2_8 107.5(9) . . ?
F1_8 C2_8 C1_8 110.6(5) . . ?
F3_8 C2_8 C1_8 109.8(6) . . ?
F2_8 C2_8 C1_8 113.1(7) . . ?
F5_8 C3_8 F6_8 106.3(5) . . ?
F5_8 C3_8 F4_8 111.4(7) . . ?
F6_8 C3_8 F4_8 108.6(9) . . ?
F5_8 C3_8 C1_8 110.7(5) . . ?
F6_8 C3_8 C1_8 112.1(6) . . ?
F4_8 C3_8 C1_8 107.7(8) . . ?
F8_8 C4_8 F7_8 104.1(7) . . ?
F8_8 C4_8 F9_8 104.5(7) . . ?
F7_8 C4_8 F9_8 108.9(6) . . ?
F8_8 C4_8 C1_8 113.8(7) . . ?
F7_8 C4_8 C1_8 112.1(7) . . ?
F9_8 C4_8 C1_8 112.8(6) . . ?
C1_7 O1_7 Al2 149.29(12) . . ?
O1_7 C1_7 C2_7 110.23(15) . . ?
O1_7 C1_7 C3_7 108.02(15) . . ?
C2_7 C1_7 C3_7 109.66(15) . . ?
O1_7 C1_7 C4_7 110.44(15) . . ?
C2_7 C1_7 C4_7 109.43(15) . . ?
C3_7 C1_7 C4_7 109.04(15) . . ?
F3_7 C2_7 F1_7 107.40(16) . . ?
F3_7 C2_7 F2_7 107.39(17) . . ?
F1_7 C2_7 F2_7 107.34(16) . . ?
F3_7 C2_7 C1_7 110.66(16) . . ?
F1_7 C2_7 C1_7 111.28(16) . . ?
F2_7 C2_7 C1_7 112.53(16) . . ?
F4_7 C3_7 F6_7 108.26(15) . . ?
F4_7 C3_7 F5_7 107.20(16) . . ?
F6_7 C3_7 F5_7 107.34(15) . . ?
F4_7 C3_7 C1_7 111.07(15) . . ?
F6_7 C3_7 C1_7 112.36(15) . . ?
F5_7 C3_7 C1_7 110.40(15) . . ?
F9_7 C4_7 F7_7 107.15(16) . . ?
F9_7 C4_7 F8_7 108.16(16) . . ?
F7_7 C4_7 F8_7 108.18(15) . . ?
F9_7 C4_7 C1_7 110.57(15) . . ?
F7_7 C4_7 C1_7 110.55(16) . . ?
F8_7 C4_7 C1_7 112.05(15) . . ?
C1_6 O1_6 Al2 148.74(13) . . ?
O1_6 C1_6 C4_6 110.88(16) . . ?
O1_6 C1_6 C3_6 110.71(17) . . ?
C4_6 C1_6 C3_6 108.61(16) . . ?
O1_6 C1_6 C2_6 107.15(15) . . ?
C4_6 C1_6 C2_6 109.85(17) . . ?
C3_6 C1_6 C2_6 109.63(16) . . ?
F3_6 C2_6 F2_6 107.80(16) . . ?
F3_6 C2_6 F1_6 107.69(17) . . ?
F2_6 C2_6 F1_6 107.82(17) . . ?
F3_6 C2_6 C1_6 111.19(17) . . ?
F2_6 C2_6 C1_6 111.96(16) . . ?
F1_6 C2_6 C1_6 110.21(16) . . ?
F5_6 C3_6 F6_6 107.47(16) . . ?
F5_6 C3_6 F4_6 107.42(17) . . ?
F6_6 C3_6 F4_6 107.83(17) . . ?
F5_6 C3_6 C1_6 111.51(17) . . ?
F6_6 C3_6 C1_6 112.59(17) . . ?
F4_6 C3_6 C1_6 109.82(16) . . ?
F9_6 C4_6 F7_6 107.62(17) . . ?
F9_6 C4_6 F8_6 107.25(18) . . ?
F7_6 C4_6 F8_6 107.53(16) . . ?
F9_6 C4_6 C1_6 110.46(17) . . ?
F7_6 C4_6 C1_6 111.43(17) . . ?
F8_6 C4_6 C1_6 112.33(16) . . ?
C2 C1 C6 120.11(19) . . ?
C2 C1 C7 119.7(2) . . ?
C6 C1 C7 120.1(2) . . ?
C2 C1 Sr1 76.59(13) . . ?
C6 C1 Sr1 75.56(13) . . ?
C7 C1 Sr1 121.68(15) . . ?
C1 C2 C3 120.07(19) . . ?
C1 C2 C8 119.8(2) . . ?
C3 C2 C8 120.1(2) . . ?
C1 C2 Sr1 76.54(13) . . ?
C3 C2 Sr1 76.72(12) . . ?
C8 C2 Sr1 119.74(14) . . ?
C2 C3 C4 120.53(19) . . ?
C2 C3 C9 118.52(19) . . ?
C4 C3 C9 120.80(19) . . ?
C2 C3 Sr1 76.42(12) . . ?
C4 C3 Sr1 76.35(12) . . ?
C9 C3 Sr1 122.11(14) . . ?
C5 C4 C3 119.27(19) . . ?
C5 C4 C10 119.07(19) . . ?
C3 C4 C10 121.6(2) . . ?
C5 C4 Sr1 75.46(13) . . ?
C3 C4 Sr1 76.54(12) . . ?
C10 C4 Sr1 121.03(15) . . ?
C4 C5 C6 120.23(19) . . ?
C4 C5 C11 119.1(2) . . ?
C6 C5 C11 120.6(2) . . ?
C4 C5 Sr1 77.43(13) . . ?
C6 C5 Sr1 76.39(13) . . ?
C11 C5 Sr1 118.90(17) . . ?
C1 C6 C5 119.77(19) . . ?
C1 C6 C12 119.5(2) . . ?
C5 C6 C12 120.5(2) . . ?
C1 C6 Sr1 77.28(13) . . ?
C5 C6 Sr1 76.31(13) . . ?
C12 C6 Sr1 120.80(16) . . ?
C6_4 C1_4 C2_4 121.62(19) . . ?
C6_4 C1_4 F1_4 121.78(19) . . ?
C2_4 C1_4 F1_4 116.59(17) . . ?
C3_4 C2_4 C1_4 122.00(18) . . ?
C3_4 C2_4 F2_4 120.97(18) . . ?
C1_4 C2_4 F2_4 116.96(18) . . ?
C2_4 C3_4 C4_4 117.0(2) . . ?
C5_4 C4_4 C3_4 120.9(2) . . ?
C4_4 C5_4 C6_4 121.0(2) . . ?
C1_4 C6_4 C5_4 117.4(2) . . ?
C1_4 F1_4 Sr1 119.02(11) . . ?
C2_4 F2_4 Sr1 119.77(11) . . ?
C2_3 C1_3 C6_3 122.0(2) . . ?
C2_3 C1_3 F1_3 117.06(18) . . ?
C6_3 C1_3 F1_3 120.91(19) . . ?
C1_3 C2_3 C3_3 121.81(19) . . ?
C1_3 C2_3 F2_3 116.08(19) . . ?
C3_3 C2_3 F2_3 122.1(2) . . ?
C2_3 C3_3 C4_3 117.2(2) . . ?
C5_3 C4_3 C3_3 120.8(2) . . ?
C6_3 C5_3 C4_3 121.2(2) . . ?
C1_3 C6_3 C5_3 117.0(2) . . ?
C1_3 F1_3 Sr1 123.03(12) . . ?
C2_3 F2_3 Sr1 118.78(12) . . ?
C6_2 C1_2 C2_2 121.69(19) . . ?
C6_2 C1_2 F1_2 120.61(18) . . ?
C2_2 C1_2 F1_2 117.70(17) . . ?
C3_2 C2_2 C1_2 121.80(19) . . ?
C3_2 C2_2 F2_2 121.06(18) . . ?
C1_2 C2_2 F2_2 117.14(18) . . ?
C2_2 C3_2 C4_2 117.2(2) . . ?
C5_2 C4_2 C3_2 120.9(2) . . ?
C4_2 C5_2 C6_2 120.9(2) . . ?
C1_2 C6_2 C5_2 117.5(2) . . ?
C1_2 F1_2 Sr1 123.36(11) . . ?
C2_2 F2_2 Sr1 120.29(11) . . ?
C6_1 C1_1 C2_1 121.9(2) . . ?
C6_1 C1_1 F1_1 121.40(18) . . ?
C2_1 C1_1 F1_1 116.68(18) . . ?
C1_1 C2_1 C3_1 121.7(2) . . ?
C1_1 C2_1 F2_1 116.88(19) . . ?
C3_1 C2_1 F2_1 121.42(19) . . ?
C2_1 C3_1 C4_1 117.2(2) . . ?
C5_1 C4_1 C3_1 121.0(2) . . ?
C4_1 C5_1 C6_1 120.9(2) . . ?
C1_1 C6_1 C5_1 117.3(2) . . ?
C1_1 F1_1 Sr1 118.64(11) . . ?
C2_1 F2_1 Sr1 122.46(11) . . ?
F1_2 Sr1 F2_1 116.20(4) . . ?
F1_2 Sr1 F1_3 109.08(4) . . ?
F2_1 Sr1 F1_3 126.80(4) . . ?
F1_2 Sr1 F2_4 109.91(4) . . ?
F2_1 Sr1 F2_4 68.81(4) . . ?
F1_3 Sr1 F2_4 70.70(4) . . ?
F1_2 Sr1 F1_4 167.42(4) . . ?
F2_1 Sr1 F1_4 65.55(4) . . ?
F1_3 Sr1 F1_4 64.32(4) . . ?
F2_4 Sr1 F1_4 58.30(4) . . ?
F1_2 Sr1 F2_2 59.93(4) . . ?
F2_1 Sr1 F2_2 71.41(4) . . ?
F1_3 Sr1 F2_2 112.31(4) . . ?
F2_4 Sr1 F2_2 57.52(4) . . ?
F1_4 Sr1 F2_2 111.43(4) . . ?
F1_2 Sr1 F1_1 63.36(4) . . ?
F2_1 Sr1 F1_1 58.40(4) . . ?
F1_3 Sr1 F1_1 171.97(4) . . ?
F2_4 Sr1 F1_1 108.53(4) . . ?
F1_4 Sr1 F1_1 122.49(4) . . ?
F2_2 Sr1 F1_1 62.18(4) . . ?
F1_2 Sr1 F2_3 60.67(4) . . ?
F2_1 Sr1 F2_3 127.88(5) . . ?
F1_3 Sr1 F2_3 56.73(4) . . ?
F2_4 Sr1 F2_3 65.65(4) . . ?
F1_4 Sr1 F2_3 107.87(4) . . ?
F2_2 Sr1 F2_3 63.55(4) . . ?
F1_1 Sr1 F2_3 115.43(4) . . ?
F1_2 Sr1 C5 121.40(5) . . ?
F2_1 Sr1 C5 83.33(6) . . ?
F1_3 Sr1 C5 96.23(5) . . ?
F2_4 Sr1 C5 128.37(5) . . ?
F1_4 Sr1 C5 70.87(5) . . ?
F2_2 Sr1 C5 149.58(5) . . ?
F1_1 Sr1 C5 90.40(5) . . ?
F2_3 Sr1 C5 146.37(5) . . ?
F1_2 Sr1 C6 119.44(5) . . ?
F2_1 Sr1 C6 106.73(5) . . ?
F1_3 Sr1 C6 71.07(5) . . ?
F2_4 Sr1 C6 124.76(5) . . ?
F1_4 Sr1 C6 69.76(5) . . ?
F2_2 Sr1 C6 176.62(5) . . ?
F1_1 Sr1 C6 114.46(5) . . ?
F2_3 Sr1 C6 119.37(5) . . ?
C5 Sr1 C6 27.30(6) . . ?
F1_2 Sr1 C1 94.11(5) . . ?
F2_1 Sr1 C1 131.31(5) . . ?
F1_3 Sr1 C1 68.02(5) . . ?
F2_4 Sr1 C1 137.14(5) . . ?
F1_4 Sr1 C1 93.02(5) . . ?
F2_2 Sr1 C1 153.31(5) . . ?
F1_1 Sr1 C1 113.96(5) . . ?
F2_3 Sr1 C1 99.70(5) . . ?
C5 Sr1 C1 47.98(6) . . ?
C6 Sr1 C1 27.17(6) . . ?
F1_2 Sr1 C2 71.81(5) . . ?
F2_1 Sr1 C2 129.19(5) . . ?
F1_3 Sr1 C2 89.89(5) . . ?
F2_4 Sr1 C2 160.16(5) . . ?
F1_4 Sr1 C2 117.53(5) . . ?
F2_2 Sr1 C2 131.03(5) . . ?
F1_1 Sr1 C2 90.09(5) . . ?
F2_3 Sr1 C2 100.62(5) . . ?
C5 Sr1 C2 55.89(6) . . ?
C6 Sr1 C2 47.85(6) . . ?
C1 Sr1 C2 26.87(6) . . ?
O1_12 Al1 O1_23 89.8(4) . . ?
O1_12 Al1 O1_13 112.98(17) . . ?
O1_23 Al1 O1_13 130.9(4) . . ?
O1_13 Al1 O1_14 110.06(9) . . ?
O1_12 Al1 F1 108.78(11) . . ?
O1_23 Al1 F1 111.7(4) . . ?
O1_13 Al1 F1 101.48(5) . . ?
O1_14 Al1 F1 104.02(6) . . ?
O1_13 Al1 O1_5 109.4(6) . . ?
O1_14 Al1 O1_5 130.3(5) . . ?
F1 Al1 O1_5 96.5(5) . . ?
O1_8 Al2 O1_6 112.7(6) . . ?
O1_18 Al2 O1_6 119.7(6) . . ?
O1_8 Al2 O1_7 113.8(6) . . ?
O1_18 Al2 O1_7 112.3(6) . . ?
O1_6 Al2 O1_7 113.46(7) . . ?
O1_8 Al2 F2 109.9(6) . . ?
O1_18 Al2 F2 103.1(6) . . ?
O1_6 Al2 F2 101.14(7) . . ?
O1_7 Al2 F2 104.68(6) . . ?
O1_19 Al4 O1_15 111.5(9) . . ?
O1_19 Al4 O1_17 114.4(11) . . ?
O1_15 Al4 O1_17 111.23(7) . . ?
O1_15 Al4 O1_16 112.7(2) . . ?
O1_17 Al4 O1_16 118.5(3) . . ?
O1_19 Al4 F3 109.5(10) . . ?
O1_15 Al4 F3 105.50(5) . . ?
O1_17 Al4 F3 104.09(6) . . ?
O1_16 Al4 F3 103.2(3) . . ?
O1_11 Al3 O1_22 114.7(10) . . ?
O1_11 Al3 O1_9 111.0(2) . . ?
O1_11 Al3 O1_10 118.35(8) . . ?
O1_22 Al3 O1_10 112.4(10) . . ?
O1_9 Al3 O1_10 110.4(2) . . ?
O1_11 Al3 F2 106.60(7) . . ?
O1_22 Al3 F2 101.4(11) . . ?
O1_9 Al3 F2 109.0(2) . . ?
O1_10 Al3 F2 100.50(6) . . ?
Al4 F3 Al4 180.00(3) . 2_657 ?
Al3 F2 Al2 178.78(8) . . ?
Al1 F1 Al1 180.0 . 2_656 ?
C1_22 O1_22 Al3 151(2) . . ?
O1_22 C1_22 C2_22 111.4(15) . . ?
O1_22 C1_22 C3_22 110.0(13) . . ?
C2_22 C1_22 C3_22 109.8(10) . . ?
O1_22 C1_22 C4_22 106.9(15) . . ?
C2_22 C1_22 C4_22 108.7(10) . . ?
C3_22 C1_22 C4_22 110.0(10) . . ?
F3_22 C2_22 F2_22 105.6(11) . . ?
F3_22 C2_22 F1_22 105.8(11) . . ?
F2_22 C2_22 F1_22 108.2(11) . . ?
F3_22 C2_22 C1_22 111.0(11) . . ?
F2_22 C2_22 C1_22 113.7(11) . . ?
F1_22 C2_22 C1_22 112.0(10) . . ?
F4_22 C3_22 F5_22 108.3(13) . . ?
F4_22 C3_22 F6_22 107.6(12) . . ?
F5_22 C3_22 F6_22 108.8(13) . . ?
F4_22 C3_22 C1_22 110.5(11) . . ?
F5_22 C3_22 C1_22 109.4(12) . . ?
F6_22 C3_22 C1_22 112.1(12) . . ?
F7_22 C4_22 F8_22 111.9(13) . . ?
F7_22 C4_22 F9_22 107.4(12) . . ?
F8_22 C4_22 F9_22 112.0(14) . . ?
F7_22 C4_22 C1_22 109.3(11) . . ?
F8_22 C4_22 C1_22 108.8(13) . . ?
F9_22 C4_22 C1_22 107.3(11) . . ?
C1_23 O1_23 Al1 148.9(10) . . ?
O1_23 C1_23 C4_23 110.0(11) . . ?
O1_23 C1_23 C3_23 107.0(11) . . ?
C4_23 C1_23 C3_23 109.7(11) . . ?
O1_23 C1_23 C2_23 110.8(10) . . ?
C4_23 C1_23 C2_23 108.9(10) . . ?
C3_23 C1_23 C2_23 110.4(11) . . ?
F2_23 C2_23 F1_23 109.5(13) . . ?
F2_23 C2_23 F3_23 110.2(13) . . ?
F1_23 C2_23 F3_23 104.3(13) . . ?
F2_23 C2_23 C1_23 111.2(11) . . ?
F1_23 C2_23 C1_23 110.1(12) . . ?
F3_23 C2_23 C1_23 111.3(11) . . ?
F6_23 C3_23 F5_23 106.9(17) . . ?
F6_23 C3_23 F4_23 109.2(16) . . ?
F5_23 C3_23 F4_23 108.0(17) . . ?
F6_23 C3_23 C1_23 112.5(15) . . ?
F5_23 C3_23 C1_23 110.0(14) . . ?
F4_23 C3_23 C1_23 110.1(16) . . ?
F7_23 C4_23 F8_23 106.2(12) . . ?
F7_23 C4_23 F9_23 108.7(14) . . ?
F8_23 C4_23 F9_23 108.0(13) . . ?
F7_23 C4_23 C1_23 111.4(11) . . ?
F8_23 C4_23 C1_23 113.2(11) . . ?
F9_23 C4_23 C1_23 109.3(11) . . ?
C1_5 O1_5 Al1 154.4(13) . . ?
O1_5 C1_5 C2_5 112.1(12) . . ?
O1_5 C1_5 C4_5 109.6(11) . . ?
C2_5 C1_5 C4_5 108.0(10) . . ?
O1_5 C1_5 C3_5 112.6(11) . . ?
C2_5 C1_5 C3_5 107.4(10) . . ?
C4_5 C1_5 C3_5 106.9(11) . . ?
F2_5 C2_5 F1_5 103.8(14) . . ?
F2_5 C2_5 F3_5 108.3(12) . . ?
F1_5 C2_5 F3_5 110.1(15) . . ?
F2_5 C2_5 C1_5 114.9(11) . . ?
F1_5 C2_5 C1_5 110.9(15) . . ?
F3_5 C2_5 C1_5 108.8(11) . . ?
F5_5 C3_5 F4_5 107.2(16) . . ?
F5_5 C3_5 F6_5 108.4(12) . . ?
F4_5 C3_5 F6_5 106.7(13) . . ?
F5_5 C3_5 C1_5 110.2(10) . . ?
F4_5 C3_5 C1_5 109.3(15) . . ?
F6_5 C3_5 C1_5 114.8(10) . . ?
F7_5 C4_5 F9_5 108.1(15) . . ?
F7_5 C4_5 F8_5 108.4(12) . . ?
F9_5 C4_5 F8_5 106.1(15) . . ?
F7_5 C4_5 C1_5 110.4(13) . . ?
F9_5 C4_5 C1_5 109.0(15) . . ?
F8_5 C4_5 C1_5 114.5(12) . . ?

####################################################################### 
# 
# 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_sq_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1969778'
loop_
_audit_author_name
_audit_author_address
'Daniel Kratzert'
;Albert Ludwigs Universitaet Freiburg
Germany
;
_audit_update_record             
;
2019-12-03 deposited with the CCDC.	2020-01-13 downloaded from the CCDC.
;
_vrf_PLAT412_P-1_a_sq            
;
PROBLEM: Short Intra XH3 .. XHn     H8C      ..H9B      .       1.78 Ang.  
RESPONSE: his is inherent to the structure as residual density around 
 the carbon atoms does not allow for finding distinct positions 
 for the Hydrogen atoms. The position of the Hydrogen 
 Atoms is therefore somewhat arbitrary.
;
_audit_creation_method           'FinalCif by Daniel Kratzert, Freiburg 2019'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C84 H34 Al4 Ca F118 O12'
_chemical_formula_moiety         
'2(C24 Al2 F55 O6), C24 H16 Ca F8, C12 H18 [+ solvent]'
_chemical_formula_weight         3625.11
_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                   13.9542(7)
_cell_length_b                   20.3286(11)
_cell_length_c                   22.9128(12)
_cell_angle_alpha                80.085(2)
_cell_angle_beta                 84.743(2)
_cell_angle_gamma                80.239(2)
_cell_volume                     6296.8(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9400
_cell_measurement_theta_min      2.164
_cell_measurement_theta_max      26.978
_exptl_crystal_description       block
_exptl_crystal_colour            yellowish
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.912
_exptl_crystal_F_000             3536
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.27
_exptl_absorpt_coefficient_mu    0.307
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7111
_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
;
_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      ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_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            221765
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_theta_min         0.904
_diffrn_reflns_theta_max         27.095
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             27716
_reflns_number_gt                21762
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_reduction        'SAINT V8.38A'
_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)+(0.0639P)²+9.2771P] 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         27716
_refine_ls_number_parameters     2874
_refine_ls_number_restraints     55435
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_ref         0.1407
_refine_ls_wR_factor_gt          0.1288
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      0.867
_refine_ls_shift/su_max          0.059
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.886
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.071
_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'
Ca Ca 0.2262 0.3064 '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
Ca1 Ca -0.11359(4) 0.23605(3) 0.22817(3) 0.02805(12) Uani 1 1 d . . . . .
Al1 Al 0.89483(5) 0.32319(3) 0.72588(3) 0.01628(14) Uani 1 1 d D . . . .
Al2 Al 0.41515(5) 0.07338(3) 0.97836(3) 0.01689(14) Uani 1 1 d D . . . .
Al3 Al 0.41122(5) 0.07276(3) 0.48497(3) 0.01771(14) Uani 1 1 d D . . . .
Al4 Al 0.70391(5) 0.46135(3) 0.70564(3) 0.01900(15) Uani 1 1 d D . . . .
F1 F 0.500000 0.000000 0.500000 0.0199(4) Uani 1 2 d S . P D .
F2 F 0.500000 0.000000 1.000000 0.0213(4) Uani 1 2 d S . P C .
F3 F 0.80126(9) 0.39359(7) 0.71669(6) 0.0222(3) Uani 1 1 d . . . . .
O1_3 O 0.73739(17) 0.51584(10) 0.74589(12) 0.0471(6) Uani 1 1 d D U . . .
C1_3 C 0.71855(19) 0.57157(13) 0.77178(13) 0.0304(6) Uani 1 1 d D U . . .
C2_3 C 0.6124(2) 0.60786(15) 0.76567(16) 0.0407(7) Uani 1 1 d D U . . .
F1_3 F 0.55197(14) 0.57392(11) 0.80266(12) 0.0636(6) Uani 1 1 d D U . . .
F2_3 F 0.59999(14) 0.67104(9) 0.77660(10) 0.0538(5) Uani 1 1 d D U . . .
F3_3 F 0.58577(14) 0.61007(11) 0.71095(10) 0.0581(6) Uani 1 1 d D U . . .
C3_3 C 0.7883(2) 0.62185(16) 0.74083(16) 0.0432(7) Uani 1 1 d D U . . .
F4_3 F 0.87786(14) 0.58957(11) 0.73258(12) 0.0682(7) Uani 1 1 d D U . . .
F5_3 F 0.75822(16) 0.65247(11) 0.68856(10) 0.0612(6) Uani 1 1 d D U . . .
F6_3 F 0.79491(16) 0.66931(10) 0.77270(11) 0.0631(6) Uani 1 1 d D U . . .
C4_3 C 0.7402(3) 0.55186(16) 0.83816(15) 0.0464(8) Uani 1 1 d D U . . .
F7_3 F 0.83523(16) 0.53438(10) 0.84445(11) 0.0608(6) Uani 1 1 d D U . . .
F8_3 F 0.7075(2) 0.60222(13) 0.86844(10) 0.0794(8) Uani 1 1 d D U . . .
F9_3 F 0.69811(19) 0.49917(12) 0.86286(11) 0.0714(7) Uani 1 1 d D U . . .
O1_4 O 0.99706(11) 0.35220(9) 0.69303(8) 0.0223(3) Uani 1 1 d D U . . .
C1_4 C 1.08615(16) 0.36871(12) 0.69746(11) 0.0211(5) Uani 1 1 d D U . . .
C2_4 C 1.15789(18) 0.30547(13) 0.72299(12) 0.0274(5) Uani 1 1 d D U . . .
F1_4 F 1.18358(13) 0.26431(8) 0.68261(8) 0.0401(4) Uani 1 1 d D U . . .
F2_4 F 1.23938(11) 0.32118(9) 0.73854(9) 0.0424(4) Uani 1 1 d D U . . .
F3_4 F 1.11689(12) 0.27036(9) 0.76982(8) 0.0390(4) Uani 1 1 d D U . . .
C3_4 C 1.0786(2) 0.42351(14) 0.73762(13) 0.0331(6) Uani 1 1 d D U . . .
F4_4 F 1.00001(14) 0.46901(10) 0.72793(10) 0.0530(5) Uani 1 1 d D U . . .
F5_4 F 1.07209(15) 0.39587(11) 0.79512(8) 0.0498(5) Uani 1 1 d D U . . .
F6_4 F 1.15548(13) 0.45524(10) 0.73036(10) 0.0492(5) Uani 1 1 d D U . . .
C4_4 C 1.12551(18) 0.39705(13) 0.63390(12) 0.0277(5) Uani 1 1 d D U . . .
F7_4 F 1.08059(13) 0.46051(9) 0.61711(8) 0.0439(4) Uani 1 1 d D U . . .
F8_4 F 1.22049(12) 0.39946(9) 0.63074(8) 0.0414(4) Uani 1 1 d D U . . .
F9_4 F 1.10846(13) 0.36083(9) 0.59470(7) 0.0380(4) Uani 1 1 d D U . . .
O1_5 O 0.8999(9) 0.3005(7) 0.7998(3) 0.037(2) Uani 0.647(4) 1 d D U P A 1
C1_5 C 0.8664(5) 0.2742(3) 0.8549(3) 0.0302(15) Uani 0.647(4) 1 d D U P A 1
C2_5 C 0.7822(4) 0.2340(3) 0.8524(2) 0.0445(12) Uani 0.647(4) 1 d D U P A 1
F1_5 F 0.8163(4) 0.1737(2) 0.83971(19) 0.0648(12) Uani 0.647(4) 1 d D U P A 1
F2_5 F 0.7314(5) 0.2251(3) 0.9044(2) 0.0664(14) Uani 0.647(4) 1 d D U P A 1
F3_5 F 0.7218(7) 0.2702(4) 0.8102(4) 0.0676(19) Uani 0.647(4) 1 d D U P A 1
C3_5 C 0.8294(4) 0.3341(2) 0.8885(3) 0.0515(14) Uani 0.647(4) 1 d D U P A 1
F4_5 F 0.8889(8) 0.3803(3) 0.8791(4) 0.0639(18) Uani 0.647(4) 1 d D U P A 1
F5_5 F 0.7411(4) 0.3642(3) 0.8713(4) 0.0826(19) Uani 0.647(4) 1 d D U P A 1
F6_5 F 0.8206(6) 0.3146(5) 0.9467(3) 0.0745(19) Uani 0.647(4) 1 d D U P A 1
C4_5 C 0.9533(4) 0.2277(3) 0.8860(2) 0.0383(11) Uani 0.647(4) 1 d D U P A 1
F7_5 F 1.0156(2) 0.2641(2) 0.90079(13) 0.0516(9) Uani 0.647(4) 1 d D U P A 1
F8_5 F 0.9269(7) 0.1903(7) 0.9367(3) 0.0527(18) Uani 0.647(4) 1 d D U P A 1
F9_5 F 1.0009(5) 0.1864(5) 0.8509(4) 0.0578(18) Uani 0.647(4) 1 d D U P A 1
O1_6 O 0.6050(4) 0.4265(4) 0.7330(4) 0.061(2) Uani 0.688(5) 1 d D U P B 1
C1_6 C 0.5161(5) 0.4088(3) 0.7321(3) 0.0347(15) Uani 0.688(5) 1 d D U P B 1
C2_6 C 0.4673(5) 0.3978(4) 0.7955(3) 0.0472(18) Uani 0.688(5) 1 d D U P B 1
F1_6 F 0.4335(3) 0.45585(18) 0.8153(2) 0.0633(11) Uani 0.688(5) 1 d D U P B 1
F2_6 F 0.3921(4) 0.3642(3) 0.7984(4) 0.0676(16) Uani 0.688(5) 1 d D U P B 1
F3_6 F 0.5285(2) 0.3629(2) 0.83421(17) 0.0553(10) Uani 0.688(5) 1 d D U P B 1
C3_6 C 0.5343(6) 0.3427(4) 0.7065(3) 0.0564(18) Uani 0.688(5) 1 d D U P B 1
F4_6 F 0.6025(3) 0.34854(17) 0.6614(2) 0.0728(13) Uani 0.688(5) 1 d D U P B 1
F5_6 F 0.5677(3) 0.29120(16) 0.7466(2) 0.0720(12) Uani 0.688(5) 1 d D U P B 1
F6_6 F 0.4534(6) 0.3306(5) 0.6870(3) 0.086(2) Uani 0.688(5) 1 d D U P B 1
C4_6 C 0.4509(5) 0.4655(3) 0.6924(3) 0.0430(17) Uani 0.688(5) 1 d D U P B 1
F7_6 F 0.4763(3) 0.4638(2) 0.63595(17) 0.0571(10) Uani 0.688(5) 1 d D U P B 1
F8_6 F 0.3570(3) 0.4611(3) 0.7023(3) 0.0594(13) Uani 0.688(5) 1 d D U P B 1
F9_6 F 0.4597(3) 0.52609(16) 0.7028(2) 0.0599(11) Uani 0.688(5) 1 d D U P B 1
O1_7 O 0.69791(16) 0.48733(13) 0.63225(10) 0.0497(6) Uani 1 1 d D U . . .
C1_7 C 0.7312(2) 0.50726(13) 0.57591(12) 0.0306(6) Uani 1 1 d D U . . .
C2_7 C 0.6862(3) 0.58187(15) 0.55518(16) 0.0463(8) Uani 1 1 d D U . . .
F1_7 F 0.73166(19) 0.62335(10) 0.57731(13) 0.0735(7) Uani 1 1 d D U . . .
F2_7 F 0.69113(19) 0.59810(12) 0.49655(10) 0.0711(7) Uani 1 1 d D U . . .
F3_7 F 0.59395(16) 0.59345(10) 0.57419(11) 0.0616(6) Uani 1 1 d D U . . .
C3_7 C 0.6978(2) 0.46251(17) 0.53614(17) 0.0474(8) Uani 1 1 d D U . . .
F4_7 F 0.71255(17) 0.39844(10) 0.56110(15) 0.0801(8) Uani 1 1 d D U . . .
F5_7 F 0.60327(14) 0.47914(11) 0.52751(11) 0.0589(6) Uani 1 1 d D U . . .
F6_7 F 0.74578(18) 0.46760(15) 0.48279(11) 0.0756(7) Uani 1 1 d D U . . .
C4_7 C 0.8443(2) 0.49977(15) 0.57068(14) 0.0378(6) Uani 1 1 d D U . . .
F7_7 F 0.88396(13) 0.43523(9) 0.57419(10) 0.0509(5) Uani 1 1 d D U . . .
F8_7 F 0.87881(16) 0.53358(12) 0.52119(9) 0.0592(6) Uani 1 1 d D U . . .
F9_7 F 0.87412(14) 0.52211(11) 0.61618(10) 0.0541(5) Uani 1 1 d D U . . .
O1_8 O 0.85320(13) 0.27049(9) 0.68722(9) 0.0327(4) Uani 1 1 d D U . . .
C1_8 C 0.87562(18) 0.21649(12) 0.65826(12) 0.0257(5) Uani 1 1 d D U . . .
C2_8 C 0.9452(2) 0.15880(13) 0.69366(13) 0.0326(6) Uani 1 1 d D U . . .
F1_8 F 0.89755(15) 0.12611(9) 0.73974(8) 0.0452(4) Uani 1 1 d D U . . .
F2_8 F 0.98938(14) 0.11315(8) 0.66086(8) 0.0422(4) Uani 1 1 d D U . . .
F3_8 F 1.01379(13) 0.18457(9) 0.71544(8) 0.0421(4) Uani 1 1 d D U . . .
C3_8 C 0.9254(2) 0.23718(13) 0.59597(13) 0.0330(6) Uani 1 1 d D U . . .
F4_8 F 0.88128(14) 0.29669(9) 0.57003(9) 0.0491(5) Uani 1 1 d D U . . .
F5_8 F 1.01816(12) 0.24264(9) 0.60015(8) 0.0404(4) Uani 1 1 d D U . . .
F6_8 F 0.92372(14) 0.19256(9) 0.55975(8) 0.0420(4) Uani 1 1 d D U . . .
C4_8 C 0.7783(2) 0.19118(14) 0.65161(14) 0.0341(6) Uani 1 1 d D U . . .
F7_8 F 0.72755(13) 0.23270(10) 0.61006(9) 0.0463(4) Uani 1 1 d D U . . .
F8_8 F 0.79533(14) 0.12935(9) 0.63606(9) 0.0450(4) Uani 1 1 d D U . . .
F9_8 F 0.72396(13) 0.18726(10) 0.70176(9) 0.0447(4) Uani 1 1 d D U . . .
O1_9 O 0.42638(15) 0.12567(9) 1.02716(8) 0.0313(4) Uani 1 1 d D U . . .
C1_9 C 0.43237(18) 0.18873(12) 1.03680(11) 0.0254(5) Uani 1 1 d D U . . .
C2_9 C 0.46058(19) 0.18289(13) 1.10179(12) 0.0290(5) Uani 1 1 d D U . . .
F1_9 F 0.55388(12) 0.15721(9) 1.10736(8) 0.0403(4) Uani 1 1 d D U . . .
F2_9 F 0.44528(14) 0.24258(9) 1.12058(8) 0.0447(4) Uani 1 1 d D U . . .
F3_9 F 0.40922(12) 0.14217(8) 1.13857(7) 0.0335(4) Uani 1 1 d D U . . .
C3_9 C 0.3335(2) 0.23583(15) 1.02819(14) 0.0381(7) Uani 1 1 d D U . . .
F4_9 F 0.29401(15) 0.22576(11) 0.98032(9) 0.0523(5) Uani 1 1 d D U . . .
F5_9 F 0.27018(13) 0.22326(11) 1.07463(9) 0.0514(5) Uani 1 1 d D U . . .
F6_9 F 0.34170(16) 0.30102(9) 1.02207(10) 0.0550(5) Uani 1 1 d D U . . .
C4_9 C 0.5120(2) 0.21988(15) 0.99378(14) 0.0380(7) Uani 1 1 d D U . . .
F7_9 F 0.47866(16) 0.24298(9) 0.94031(8) 0.0506(5) Uani 1 1 d D U . . .
F8_9 F 0.54122(15) 0.27074(10) 1.01309(9) 0.0519(5) Uani 1 1 d D U . . .
F9_9 F 0.58919(15) 0.17334(11) 0.98777(10) 0.0580(6) Uani 1 1 d D U . . .
O1_10 O 0.45503(13) 0.10302(9) 0.90761(7) 0.0240(4) Uani 1 1 d D U . . .
C1_10 C 0.43917(17) 0.11048(12) 0.84910(10) 0.0223(5) Uani 1 1 d D U . . .
C2_10 C 0.4222(2) 0.04235(13) 0.83274(12) 0.0295(6) Uani 1 1 d D U . . .
F1_10 F 0.33199(13) 0.03033(9) 0.85122(7) 0.0388(4) Uani 1 1 d D U . . .
F2_10 F 0.43244(14) 0.04109(9) 0.77473(7) 0.0391(4) Uani 1 1 d D U . . .
F3_10 F 0.48388(14) -0.00852(8) 0.85946(9) 0.0454(4) Uani 1 1 d D U . . .
C3_10 C 0.5314(2) 0.13283(14) 0.81226(11) 0.0308(6) Uani 1 1 d D U . . .
F4_10 F 0.56534(13) 0.17767(9) 0.83647(7) 0.0398(4) Uani 1 1 d D U . . .
F5_10 F 0.60282(12) 0.08006(10) 0.81056(8) 0.0427(4) Uani 1 1 d D U . . .
F6_10 F 0.51271(13) 0.15878(9) 0.75634(7) 0.0375(4) Uani 1 1 d D U . . .
C4_10 C 0.3495(2) 0.16567(13) 0.83391(12) 0.0296(6) Uani 1 1 d D U . . .
F7_10 F 0.37176(14) 0.22685(8) 0.83318(8) 0.0421(4) Uani 1 1 d D U . . .
F8_10 F 0.31651(12) 0.16392(9) 0.78153(7) 0.0372(4) Uani 1 1 d D U . . .
F9_10 F 0.27698(12) 0.15760(9) 0.87484(8) 0.0410(4) Uani 1 1 d D U . . .
O1_11 O 0.3067(2) 0.0445(3) 0.9815(2) 0.0236(9) Uani 0.882(3) 1 d D U P C 1
C1_11 C 0.2288(2) 0.02297(16) 1.01416(14) 0.0211(6) Uani 0.882(3) 1 d D U P C 1
C2_11 C 0.1498(2) 0.08450(16) 1.02440(14) 0.0321(7) Uani 0.882(3) 1 d D U P C 1
F1_11 F 0.17616(17) 0.11592(12) 1.06594(11) 0.0423(6) Uani 0.882(3) 1 d D U P C
1
F2_11 F 0.06292(16) 0.06743(14) 1.04247(12) 0.0482(7) Uani 0.882(3) 1 d D U P C
1
F3_11 F 0.1406(4) 0.12922(16) 0.9744(2) 0.0471(10) Uani 0.882(3) 1 d D U P C 1
C3_11 C 0.1867(3) -0.02402(18) 0.97997(14) 0.0377(8) Uani 0.882(3) 1 d D U P C
1
F4_11 F 0.2545(2) -0.06563(15) 0.95704(13) 0.0519(7) Uani 0.882(3) 1 d D U P C
1
F5_11 F 0.13663(18) 0.01336(15) 0.93505(10) 0.0523(7) Uani 0.882(3) 1 d D U P C
1
F6_11 F 0.1237(2) -0.05862(15) 1.01496(13) 0.0549(8) Uani 0.882(3) 1 d D U P C
1
C4_11 C 0.2596(2) -0.01659(14) 1.07525(13) 0.0246(6) Uani 0.882(3) 1 d D U P C
1
F7_11 F 0.30674(18) -0.07782(11) 1.07058(10) 0.0399(5) Uani 0.882(3) 1 d D U P
C 1
F8_11 F 0.1860(2) -0.02275(16) 1.11596(14) 0.0358(7) Uani 0.882(3) 1 d D U P C
1
F9_11 F 0.3216(2) 0.0166(2) 1.0966(2) 0.0338(7) Uani 0.882(3) 1 d D U P C 1
O1_1 O 0.4284(3) 0.11352(18) 0.54112(16) 0.0241(8) Uani 0.897(2) 1 d D U P D 1
C1_1 C 0.4142(2) 0.17437(15) 0.56071(13) 0.0211(6) Uani 0.897(2) 1 d D U P D 1
C2_1 C 0.3055(2) 0.20727(15) 0.55830(14) 0.0304(6) Uani 0.897(2) 1 d D U P D 1
F1_1 F 0.2511(2) 0.17625(19) 0.6011(2) 0.0444(8) Uani 0.897(2) 1 d D U P D 1
F2_1 F 0.29248(16) 0.27248(9) 0.56319(9) 0.0385(5) Uani 0.897(2) 1 d D U P D 1
F3_1 F 0.27291(16) 0.20198(11) 0.50669(10) 0.0447(5) Uani 0.897(2) 1 d D U P D
1
C3_1 C 0.4787(2) 0.22283(16) 0.52184(15) 0.0342(7) Uani 0.897(2) 1 d D U P D 1
F4_1 F 0.56613(16) 0.18899(11) 0.50984(14) 0.0561(7) Uani 0.897(2) 1 d D U P D
1
F5_1 F 0.43863(18) 0.24912(9) 0.47087(9) 0.0462(5) Uani 0.897(2) 1 d D U P D 1
F6_1 F 0.49072(16) 0.27348(10) 0.54892(11) 0.0481(6) Uani 0.897(2) 1 d D U P D
1
C4_1 C 0.4432(2) 0.16068(15) 0.62555(14) 0.0328(7) Uani 0.897(2) 1 d D U P D 1
F7_1 F 0.54035(18) 0.14698(13) 0.62723(12) 0.0515(6) Uani 0.897(2) 1 d D U P D
1
F8_1 F 0.40993(18) 0.21359(9) 0.65338(8) 0.0437(6) Uani 0.897(2) 1 d D U P D 1
F9_1 F 0.40611(19) 0.10788(10) 0.65627(8) 0.0447(6) Uani 0.897(2) 1 d D U P D 1
O1_2 O 0.44944(18) 0.11417(12) 0.41629(10) 0.0253(5) Uani 0.876(3) 1 d D U P D
1
C1_2 C 0.4373(2) 0.12879(16) 0.35731(14) 0.0225(7) Uani 0.876(3) 1 d D U P D 1
C2_2 C 0.3304(3) 0.16323(17) 0.34480(15) 0.0277(7) Uani 0.876(3) 1 d D U P D 1
F1_2 F 0.27049(15) 0.11757(12) 0.35284(10) 0.0322(5) Uani 0.876(3) 1 d D U P D
1
F2_2 F 0.32284(17) 0.19624(10) 0.28961(9) 0.0376(5) Uani 0.876(3) 1 d D U P D 1
F3_2 F 0.2991(3) 0.20724(17) 0.38193(13) 0.0407(8) Uani 0.876(3) 1 d D U P D 1
C3_2 C 0.5083(3) 0.17847(17) 0.32850(16) 0.0357(7) Uani 0.876(3) 1 d D U P D 1
F4_2 F 0.59656(15) 0.15873(12) 0.34862(11) 0.0459(6) Uani 0.876(3) 1 d D U P D
1
F5_2 F 0.47633(18) 0.24039(10) 0.34110(11) 0.0454(6) Uani 0.876(3) 1 d D U P D
1
F6_2 F 0.51937(17) 0.18308(12) 0.26925(9) 0.0499(6) Uani 0.876(3) 1 d D U P D 1
C4_2 C 0.4602(2) 0.06349(19) 0.32842(16) 0.0303(7) Uani 0.876(3) 1 d D U P D 1
F7_2 F 0.55590(15) 0.04131(12) 0.32615(11) 0.0409(5) Uani 0.876(3) 1 d D U P D
1
F8_2 F 0.43176(17) 0.07249(11) 0.27367(9) 0.0425(5) Uani 0.876(3) 1 d D U P D 1
F9_2 F 0.4185(2) 0.01412(15) 0.36260(12) 0.0368(6) Uani 0.876(3) 1 d D U P D 1
O1_12 O 0.3043(6) 0.0457(7) 0.4818(6) 0.0208(18) Uani 0.568(3) 1 d D U P D 1
C1_12 C 0.2298(5) 0.0128(4) 0.5059(3) 0.0210(14) Uani 0.568(3) 1 d D U P D 1
C2_12 C 0.2104(5) -0.0340(4) 0.4631(3) 0.0263(14) Uani 0.568(3) 1 d D U P D 1
F1_12 F 0.1628(3) 0.0010(2) 0.41805(16) 0.0504(10) Uani 0.568(3) 1 d D U P D 1
F2_12 F 0.1569(7) -0.0806(5) 0.4906(5) 0.0412(13) Uani 0.568(3) 1 d D U P D 1
F3_12 F 0.2943(3) -0.0659(2) 0.4423(2) 0.0481(10) Uani 0.568(3) 1 d D U P D 1
C3_12 C 0.2583(6) -0.0319(4) 0.5661(3) 0.0589(19) Uani 0.568(3) 1 d D U P D 1
F4_12 F 0.2986(5) 0.0044(4) 0.5982(2) 0.082(2) Uani 0.568(3) 1 d D U P D 1
F5_12 F 0.3198(3) -0.0866(2) 0.5568(2) 0.0841(16) Uani 0.568(3) 1 d D U P D 1
F6_12 F 0.1745(8) -0.0462(6) 0.5982(7) 0.081(2) Uani 0.568(3) 1 d D U P D 1
C4_12 C 0.1374(5) 0.0643(3) 0.5144(4) 0.0516(18) Uani 0.568(3) 1 d D U P D 1
F7_12 F 0.1441(4) 0.0927(3) 0.5630(3) 0.0816(18) Uani 0.568(3) 1 d D U P D 1
F8_12 F 0.0575(7) 0.0351(5) 0.5244(6) 0.068(2) Uani 0.568(3) 1 d D U P D 1
F9_12 F 0.1268(3) 0.1130(2) 0.4668(3) 0.0640(13) Uani 0.568(3) 1 d D U P D 1
C1_13 C 0.04153(19) 0.27189(13) 0.36563(12) 0.0290(5) Uani 1 1 d D U . . .
C2_13 C -0.03355(19) 0.31733(13) 0.34046(11) 0.0274(5) Uani 1 1 d D U . . .
C3_13 C -0.0801(2) 0.37067(13) 0.36625(13) 0.0311(6) Uani 1 1 d D U . . .
H3_13 H -0.131653 0.401678 0.347864 0.037 Uiso 1 1 calc R U . . .
C4_13 C -0.0494(2) 0.37798(14) 0.42047(13) 0.0340(6) Uani 1 1 d D U . . .
H4_13 H -0.080394 0.414325 0.439967 0.041 Uiso 1 1 calc R U . . .
C5_13 C 0.0263(2) 0.33244(14) 0.44606(12) 0.0331(6) Uani 1 1 d D U . . .
H5_13 H 0.046995 0.338026 0.483029 0.040 Uiso 1 1 calc R U . . .
C6_13 C 0.0721(2) 0.27926(14) 0.41898(13) 0.0324(6) Uani 1 1 d D U . . .
H6_13 H 0.124070 0.248170 0.436874 0.039 Uiso 1 1 calc R U . . .
F1_13 F 0.08230(14) 0.22078(10) 0.33675(9) 0.0509(5) Uani 1 1 d D U . . .
F2_13 F -0.06291(13) 0.30699(9) 0.28675(7) 0.0386(4) Uani 1 1 d D U . . .
C1_14 C -0.21555(19) 0.23901(13) 0.38252(13) 0.0290(5) Uani 1 1 d D U . . .
C2_14 C -0.27814(19) 0.28044(13) 0.34456(12) 0.0277(5) Uani 1 1 d D U . . .
C3_14 C -0.3499(2) 0.32840(14) 0.36348(14) 0.0348(6) Uani 1 1 d D U . . .
H3_14 H -0.393734 0.356505 0.336835 0.042 Uiso 1 1 calc R U . . .
C4_14 C -0.3559(2) 0.33413(16) 0.42294(14) 0.0409(7) Uani 1 1 d D U . . .
H4_14 H -0.404444 0.367031 0.437692 0.049 Uiso 1 1 calc R U . . .
C5_14 C -0.2921(2) 0.29255(17) 0.46120(14) 0.0427(7) Uani 1 1 d D U . . .
H5_14 H -0.297170 0.297366 0.501932 0.051 Uiso 1 1 calc R U . . .
C6_14 C -0.2211(2) 0.24418(15) 0.44116(14) 0.0387(7) Uani 1 1 d D U . . .
H6_14 H -0.177462 0.215363 0.467480 0.046 Uiso 1 1 calc R U . . .
F1_14 F -0.14605(13) 0.19483(9) 0.35747(10) 0.0489(5) Uani 1 1 d D U . . .
F2_14 F -0.26526(13) 0.27233(9) 0.28543(7) 0.0405(4) Uani 1 1 d D U . . .
C1_15 C 0.06483(19) 0.10528(14) 0.27103(12) 0.0278(5) Uani 1 1 d D U . . .
C2_15 C 0.11224(18) 0.14704(13) 0.22907(11) 0.0257(5) Uani 1 1 d D U . . .
C3_15 C 0.20287(19) 0.12642(15) 0.20456(12) 0.0312(6) Uani 1 1 d D U . . .
H3_15 H 0.234920 0.155877 0.175436 0.037 Uiso 1 1 calc R U . . .
C4_15 C 0.2461(2) 0.06078(15) 0.22396(14) 0.0378(7) Uani 1 1 d D U . . .
H4_15 H 0.309262 0.044704 0.207994 0.045 Uiso 1 1 calc R U . . .
C5_15 C 0.1990(2) 0.01850(15) 0.26592(15) 0.0421(7) Uani 1 1 d D U . . .
H5_15 H 0.230048 -0.026473 0.278289 0.050 Uiso 1 1 calc R U . . .
C6_15 C 0.1067(2) 0.04035(15) 0.29067(14) 0.0387(7) Uani 1 1 d D U . . .
H6_15 H 0.074223 0.011368 0.319972 0.046 Uiso 1 1 calc R U . . .
F1_15 F -0.02722(11) 0.13150(9) 0.29054(7) 0.0353(4) Uani 1 1 d D U . . .
F2_15 F 0.06230(11) 0.21099(8) 0.21096(7) 0.0320(3) Uani 1 1 d D U . . .
C1_16 C -0.18498(18) 0.08428(14) 0.23336(12) 0.0292(6) Uani 1 1 d D U . . .
C2_16 C -0.10442(18) 0.07676(13) 0.19498(11) 0.0245(5) Uani 1 1 d D U . . .
C3_16 C -0.06398(19) 0.01529(14) 0.17989(12) 0.0292(6) Uani 1 1 d D U . . .
H3_16 H -0.008329 0.010608 0.152870 0.035 Uiso 1 1 calc R U . . .
C4_16 C -0.1081(2) -0.03994(14) 0.20588(13) 0.0345(6) Uani 1 1 d D U . . .
H4_16 H -0.082215 -0.083411 0.196373 0.041 Uiso 1 1 calc R U . . .
C5_16 C -0.1887(2) -0.03284(15) 0.24527(13) 0.0366(6) Uani 1 1 d D U . . .
H5_16 H -0.217110 -0.071494 0.262685 0.044 Uiso 1 1 calc R U . . .
C6_16 C -0.2288(2) 0.02984(16) 0.25974(13) 0.0370(6) Uani 1 1 d D U . . .
H6_16 H -0.284260 0.035071 0.286808 0.044 Uiso 1 1 calc R U . . .
F1_16 F -0.21872(12) 0.14866(9) 0.24555(8) 0.0398(4) Uani 1 1 d D U . . .
F2_16 F -0.06524(11) 0.13467(8) 0.17291(7) 0.0306(3) Uani 1 1 d D U . . .
C1 C -0.24718(19) 0.30744(15) 0.14587(13) 0.0329(6) Uani 1 1 d . . . . .
C2 C -0.1814(2) 0.26651(14) 0.11167(12) 0.0297(6) Uani 1 1 d . . . . .
C3 C -0.0834(2) 0.27675(14) 0.10137(12) 0.0282(5) Uani 1 1 d . . . . .
C4 C -0.0514(2) 0.32844(14) 0.12524(12) 0.0294(6) Uani 1 1 d . . . . .
C5 C -0.1162(2) 0.36944(14) 0.15831(13) 0.0332(6) Uani 1 1 d . . . . .
C6 C -0.2146(2) 0.36007(14) 0.16851(13) 0.0342(6) Uani 1 1 d . . . . .
C7 C -0.3526(2) 0.29708(19) 0.15605(17) 0.0474(8) Uani 1 1 d . . . . .
H7A H -0.386869 0.316332 0.120020 0.071 Uiso 1 1 calc R U . . .
H7B H -0.383476 0.319600 0.189074 0.071 Uiso 1 1 calc R U . . .
H7C H -0.355852 0.248592 0.165634 0.071 Uiso 1 1 calc R U . . .
C8 C -0.2195(2) 0.21486(17) 0.08339(15) 0.0423(7) Uani 1 1 d . . . . .
H8A H -0.263463 0.238203 0.052742 0.063 Uiso 1 1 calc R U . . .
H8B H -0.254912 0.186358 0.113776 0.063 Uiso 1 1 calc R U . . .
H8C H -0.164706 0.186602 0.065325 0.063 Uiso 1 1 calc R U . . .
C9 C -0.0112(2) 0.23570(17) 0.06331(14) 0.0396(7) Uani 1 1 d . . . . .
H9A H 0.007897 0.265007 0.026998 0.059 Uiso 1 1 calc R U . . .
H9B H -0.041165 0.199411 0.052857 0.059 Uiso 1 1 calc R U . . .
H9C H 0.046584 0.216030 0.085335 0.059 Uiso 1 1 calc R U . . .
C10 C 0.0533(2) 0.34121(17) 0.11114(15) 0.0417(7) Uani 1 1 d . . . . .
H10A H 0.088420 0.308018 0.087280 0.063 Uiso 1 1 calc R U . . .
H10B H 0.085313 0.336954 0.148226 0.063 Uiso 1 1 calc R U . . .
H10C H 0.053491 0.386888 0.088844 0.063 Uiso 1 1 calc R U . . .
C11 C -0.0821(3) 0.42745(17) 0.18062(17) 0.0485(8) Uani 1 1 d . . . . .
H11A H -0.014279 0.413930 0.191251 0.073 Uiso 1 1 calc R U . . .
H11B H -0.123324 0.438611 0.215633 0.073 Uiso 1 1 calc R U . . .
H11C H -0.086631 0.467120 0.149327 0.073 Uiso 1 1 calc R U . . .
C12 C -0.2840(3) 0.40909(18) 0.20050(18) 0.0540(9) Uani 1 1 d . . . . .
H12A H -0.282146 0.455249 0.179712 0.081 Uiso 1 1 calc R U . . .
H12B H -0.264945 0.405285 0.241207 0.081 Uiso 1 1 calc R U . . .
H12C H -0.350241 0.398654 0.201429 0.081 Uiso 1 1 calc R U . . .
O1_18 O 0.2972(13) 0.0560(15) 0.4809(13) 0.023(4) Uani 0.257(3) 1 d D U P D 2
C1_18 C 0.2215(10) 0.0227(7) 0.5048(6) 0.023(3) Uani 0.257(3) 1 d D U P D 2
C2_18 C 0.1245(11) 0.0724(7) 0.4940(6) 0.050(3) Uani 0.257(3) 1 d D U P D 2
F1_18 F 0.1032(7) 0.0766(6) 0.4382(4) 0.072(3) Uani 0.257(3) 1 d D U P D 2
F2_18 F 0.0503(16) 0.0500(13) 0.5279(12) 0.069(4) Uani 0.257(3) 1 d D U P D 2
F3_18 F 0.1376(10) 0.1315(6) 0.5054(6) 0.074(3) Uani 0.257(3) 1 d D U P D 2
C3_18 C 0.2344(10) -0.0025(7) 0.5713(6) 0.047(3) Uani 0.257(3) 1 d D U P D 2
F4_18 F 0.3289(8) -0.0221(8) 0.5807(6) 0.074(4) Uani 0.257(3) 1 d D U P D 2
F5_18 F 0.2095(12) 0.0481(7) 0.6007(6) 0.084(3) Uani 0.257(3) 1 d D U P D 2
F6_18 F 0.1943(17) -0.0571(11) 0.5962(14) 0.073(4) Uani 0.257(3) 1 d D U P D 2
C4_18 C 0.2224(11) -0.0350(8) 0.4695(6) 0.035(3) Uani 0.257(3) 1 d D U P D 2
F7_18 F 0.2990(10) -0.0825(6) 0.4798(6) 0.060(3) Uani 0.257(3) 1 d D U P D 2
F8_18 F 0.1414(11) -0.0616(8) 0.4784(9) 0.063(3) Uani 0.257(3) 1 d D U P D 2
F9_18 F 0.2280(11) -0.0134(6) 0.4118(4) 0.051(3) Uani 0.257(3) 1 d D U P D 2
O1_19 O 0.9044(16) 0.2935(13) 0.7995(5) 0.037(4) Uani 0.353(4) 1 d D U P A 2
C1_19 C 0.8712(7) 0.2793(5) 0.8574(5) 0.033(3) Uani 0.353(4) 1 d D U P A 2
C2_19 C 0.9003(6) 0.3282(5) 0.8956(4) 0.043(2) Uani 0.353(4) 1 d D U P A 2
F1_19 F 0.9951(4) 0.3125(4) 0.9044(3) 0.0517(16) Uani 0.353(4) 1 d D U P A 2
F2_19 F 0.8527(9) 0.3239(8) 0.9488(5) 0.059(3) Uani 0.353(4) 1 d D U P A 2
F3_19 F 0.8824(14) 0.3899(7) 0.8643(9) 0.066(3) Uani 0.353(4) 1 d D U P A 2
C3_19 C 0.7579(6) 0.2847(6) 0.8615(4) 0.061(2) Uani 0.353(4) 1 d D U P A 2
F4_19 F 0.7351(13) 0.2505(8) 0.8199(7) 0.074(3) Uani 0.353(4) 1 d D U P A 2
F5_19 F 0.7195(8) 0.3494(6) 0.8543(6) 0.074(3) Uani 0.353(4) 1 d D U P A 2
F6_19 F 0.7249(10) 0.2535(5) 0.9132(4) 0.072(3) Uani 0.353(4) 1 d D U P A 2
C4_19 C 0.9187(8) 0.2058(4) 0.8802(4) 0.050(2) Uani 0.353(4) 1 d D U P A 2
F7_19 F 0.8772(8) 0.1605(4) 0.8598(3) 0.072(2) Uani 0.353(4) 1 d D U P A 2
F8_19 F 0.9013(15) 0.1934(12) 0.9391(6) 0.058(4) Uani 0.353(4) 1 d D U P A 2
F9_19 F 1.0129(9) 0.1956(8) 0.8645(6) 0.052(3) Uani 0.353(4) 1 d D U P A 2
O1_22 O 0.432(3) 0.1209(16) 0.5338(14) 0.030(6) Uani 0.103(2) 1 d D U P D 2
C1_22 C 0.4194(11) 0.1656(8) 0.5723(7) 0.028(4) Uani 0.103(2) 1 d D U P D 2
C2_22 C 0.5201(11) 0.1657(9) 0.5956(8) 0.047(4) Uani 0.103(2) 1 d D U P D 2
F1_22 F 0.5890(12) 0.1640(12) 0.5522(10) 0.068(6) Uani 0.103(2) 1 d D U P D 2
F2_22 F 0.5210(14) 0.2181(11) 0.6219(12) 0.088(8) Uani 0.103(2) 1 d D U P D 2
F3_22 F 0.5400(18) 0.1104(11) 0.6359(10) 0.070(5) Uani 0.103(2) 1 d D U P D 2
C3_22 C 0.3458(14) 0.1449(10) 0.6241(8) 0.058(5) Uani 0.103(2) 1 d D U P D 2
F4_22 F 0.2550(16) 0.1619(19) 0.6076(16) 0.048(5) Uani 0.103(2) 1 d D U P D 2
F5_22 F 0.361(2) 0.0785(10) 0.6396(12) 0.096(9) Uani 0.103(2) 1 d D U P D 2
F6_22 F 0.3523(15) 0.1735(14) 0.6706(8) 0.077(7) Uani 0.103(2) 1 d D U P D 2
C4_22 C 0.3798(12) 0.2365(8) 0.5388(7) 0.043(4) Uani 0.103(2) 1 d D U P D 2
F7_22 F 0.3105(14) 0.2340(12) 0.5041(9) 0.064(4) Uani 0.103(2) 1 d D U P D 2
F8_22 F 0.3455(16) 0.2772(9) 0.5783(9) 0.053(4) Uani 0.103(2) 1 d D U P D 2
F9_22 F 0.4522(14) 0.2621(10) 0.5051(10) 0.055(3) Uani 0.103(2) 1 d D U P D 2
O1_23 O 0.5999(8) 0.4353(7) 0.7397(6) 0.019(2) Uani 0.312(5) 1 d D U P B 2
C1_23 C 0.5190(9) 0.4112(6) 0.7288(5) 0.029(3) Uani 0.312(5) 1 d D U P B 2
C2_23 C 0.4459(10) 0.4675(7) 0.6943(6) 0.044(3) Uani 0.312(5) 1 d D U P B 2
F1_23 F 0.4159(8) 0.5152(4) 0.7275(5) 0.079(3) Uani 0.312(5) 1 d D U P B 2
F2_23 F 0.3688(8) 0.4449(6) 0.6798(6) 0.061(3) Uani 0.312(5) 1 d D U P B 2
F3_23 F 0.4882(5) 0.4996(5) 0.6463(4) 0.066(3) Uani 0.312(5) 1 d D U P B 2
C3_23 C 0.5268(11) 0.3492(7) 0.6981(6) 0.052(3) Uani 0.312(5) 1 d D U P B 2
F4_23 F 0.6027(8) 0.3037(5) 0.7147(5) 0.085(3) Uani 0.312(5) 1 d D U P B 2
F5_23 F 0.5348(8) 0.3627(6) 0.6389(3) 0.094(3) Uani 0.312(5) 1 d D U P B 2
F6_23 F 0.4481(13) 0.3182(10) 0.7108(7) 0.077(3) Uani 0.312(5) 1 d D U P B 2
C4_23 C 0.4741(10) 0.3905(6) 0.7934(6) 0.042(3) Uani 0.312(5) 1 d D U P B 2
F7_23 F 0.5189(5) 0.3308(4) 0.8181(4) 0.053(2) Uani 0.312(5) 1 d D U P B 2
F8_23 F 0.3797(8) 0.3905(6) 0.7962(8) 0.061(3) Uani 0.312(5) 1 d D U P B 2
F9_23 F 0.4879(9) 0.4363(6) 0.8253(5) 0.081(3) Uani 0.312(5) 1 d D U P B 2
O1_25 O 0.3061(7) 0.0376(7) 0.5147(7) 0.036(3) Uani 0.175(2) 1 d D U P D 3
C1_25 C 0.2168(9) 0.0193(7) 0.5133(6) 0.029(3) Uani 0.175(2) 1 d D U P D 3
C2_25 C 0.1748(11) -0.0063(9) 0.5768(6) 0.068(3) Uani 0.175(2) 1 d D U P D 3
F1_25 F 0.2274(15) -0.0625(10) 0.6011(11) 0.081(4) Uani 0.175(2) 1 d D U P D 3
F2_25 F 0.0854(9) -0.0205(8) 0.5772(7) 0.085(4) Uani 0.175(2) 1 d D U P D 3
F3_25 F 0.1743(19) 0.0391(12) 0.6113(9) 0.099(5) Uani 0.175(2) 1 d D U P D 3
C3_25 C 0.1432(10) 0.0808(8) 0.4876(7) 0.055(3) Uani 0.175(2) 1 d D U P D 3
F4_25 F 0.1763(10) 0.1113(6) 0.4362(7) 0.070(3) Uani 0.175(2) 1 d D U P D 3
F5_25 F 0.1169(17) 0.1223(11) 0.5271(10) 0.076(4) Uani 0.175(2) 1 d D U P D 3
F6_25 F 0.0603(9) 0.0620(10) 0.4780(11) 0.100(6) Uani 0.175(2) 1 d D U P D 3
C4_25 C 0.2314(14) -0.0417(9) 0.4800(7) 0.043(4) Uani 0.175(2) 1 d D U P D 3
F7_25 F 0.2617(13) -0.0271(10) 0.4231(7) 0.051(3) Uani 0.175(2) 1 d D U P D 3
F8_25 F 0.159(2) -0.0770(19) 0.4883(18) 0.055(4) Uani 0.175(2) 1 d D U P D 3
F9_25 F 0.3020(18) -0.0879(10) 0.5058(9) 0.081(5) Uani 0.175(2) 1 d D U P D 3
O1_26 O 0.3035(15) 0.0524(19) 0.9793(15) 0.024(6) Uani 0.118(3) 1 d D U P C 2
C1_26 C 0.2277(12) 0.0250(8) 1.0086(8) 0.036(4) Uani 0.118(3) 1 d D U P C 2
C2_26 C 0.2238(14) 0.0284(9) 1.0762(7) 0.044(4) Uani 0.118(3) 1 d D U P C 2
F1_26 F 0.3106(18) 0.0076(19) 1.0975(16) 0.045(5) Uani 0.118(3) 1 d D U P C 2
F2_26 F 0.1646(18) -0.0132(14) 1.1056(12) 0.048(5) Uani 0.118(3) 1 d D U P C 2
F3_26 F 0.1856(18) 0.0887(10) 1.0873(9) 0.067(4) Uani 0.118(3) 1 d D U P C 2
C3_26 C 0.1348(11) 0.0690(9) 0.9827(7) 0.042(4) Uani 0.118(3) 1 d D U P C 2
F4_26 F 0.1256(15) 0.0594(13) 0.9278(7) 0.066(4) Uani 0.118(3) 1 d D U P C 2
F5_26 F 0.133(3) 0.1345(10) 0.9813(18) 0.036(4) Uani 0.118(3) 1 d D U P C 2
F6_26 F 0.0589(11) 0.0500(12) 1.0184(8) 0.052(4) Uani 0.118(3) 1 d D U P C 2
C4_26 C 0.2407(14) -0.0500(8) 1.0010(8) 0.059(4) Uani 0.118(3) 1 d D U P C 2
F7_26 F 0.2989(16) -0.0608(12) 0.9534(9) 0.055(4) Uani 0.118(3) 1 d D U P C 2
F8_26 F 0.1617(15) -0.0785(12) 1.0057(13) 0.071(5) Uani 0.118(3) 1 d D U P C 2
F9_26 F 0.2921(17) -0.0870(10) 1.0449(9) 0.072(4) Uani 0.118(3) 1 d D U P C 2
O1_27 O 0.4062(13) 0.1081(11) 0.4184(6) 0.046(5) Uani 0.124(3) 1 d D U P D 2
C1_27 C 0.4430(10) 0.1289(8) 0.3646(7) 0.031(4) Uani 0.124(3) 1 d D U P D 2
C2_27 C 0.5237(11) 0.1727(8) 0.3641(8) 0.053(4) Uani 0.124(3) 1 d D U P D 2
F1_27 F 0.4847(16) 0.2334(8) 0.3768(11) 0.077(4) Uani 0.124(3) 1 d D U P D 2
F2_27 F 0.5741(13) 0.1751(9) 0.3119(7) 0.059(3) Uani 0.124(3) 1 d D U P D 2
F3_27 F 0.5822(10) 0.1456(10) 0.4066(7) 0.070(5) Uani 0.124(3) 1 d D U P D 2
C3_27 C 0.4855(13) 0.0653(9) 0.3358(8) 0.046(4) Uani 0.124(3) 1 d D U P D 2
F4_27 F 0.4201(18) 0.0238(13) 0.3430(11) 0.053(4) Uani 0.124(3) 1 d D U P D 2
F5_27 F 0.5695(10) 0.0393(8) 0.3596(8) 0.047(3) Uani 0.124(3) 1 d D U P D 2
F6_27 F 0.4935(14) 0.0836(10) 0.2775(6) 0.065(4) Uani 0.124(3) 1 d D U P D 2
C4_27 C 0.3526(12) 0.1683(10) 0.3326(7) 0.041(4) Uani 0.124(3) 1 d D U P D 2
F7_27 F 0.2914(14) 0.1263(11) 0.3275(9) 0.059(4) Uani 0.124(3) 1 d D U P D 2
F8_27 F 0.3794(15) 0.1968(10) 0.2795(7) 0.069(4) Uani 0.124(3) 1 d D U P D 2
F9_27 F 0.307(2) 0.2146(13) 0.3638(10) 0.049(4) Uani 0.124(3) 1 d D U P D 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
Ca1 F2_13 2.3596(16) . ?
Ca1 F2_15 2.4304(16) . ?
Ca1 F1_16 2.4496(18) . ?
Ca1 F2_14 2.4576(18) . ?
Ca1 F1_15 2.5324(18) . ?
Ca1 F2_16 2.5644(16) . ?
Ca1 C1 2.815(3) . ?
Ca1 C2 2.846(3) . ?
Ca1 C6 2.859(3) . ?
Ca1 C3 2.893(3) . ?
Ca1 C5 2.898(3) . ?
Ca1 C4 2.915(3) . ?
Al1 O1_5 1.682(6) . ?
Al1 O1_4 1.6984(17) . ?
Al1 O1_19 1.700(10) . ?
Al1 O1_8 1.7034(19) . ?
Al1 F3 1.7637(14) . ?
Al2 O1_26 1.681(14) . ?
Al2 O1_9 1.7037(19) . ?
Al2 O1_11 1.705(3) . ?
Al2 O1_10 1.7066(18) . ?
Al2 F2 1.7684(7) . ?
Al3 O1_27 1.572(11) . ?
Al3 O1_22 1.684(13) . ?
Al3 O1_12 1.688(5) . ?
Al3 O1_18 1.697(12) . ?
Al3 O1_1 1.700(2) . ?
Al3 O1_2 1.735(2) . ?
Al3 F1 1.7671(7) . ?
Al3 O1_25 1.769(9) . ?
Al4 O1_7 1.679(2) . ?
Al4 O1_6 1.679(5) . ?
Al4 O1_3 1.703(2) . ?
Al4 O1_23 1.705(10) . ?
Al4 F3 1.7650(14) . ?
O1_3 C1_3 1.344(3) . ?
C1_3 C2_3 1.546(4) . ?
C1_3 C4_3 1.549(4) . ?
C1_3 C3_3 1.567(4) . ?
C2_3 F2_3 1.330(3) . ?
C2_3 F1_3 1.331(4) . ?
C2_3 F3_3 1.332(4) . ?
C3_3 F5_3 1.321(4) . ?
C3_3 F4_3 1.323(4) . ?
C3_3 F6_3 1.326(4) . ?
C4_3 F9_3 1.325(4) . ?
C4_3 F7_3 1.328(4) . ?
C4_3 F8_3 1.329(4) . ?
O1_4 C1_4 1.358(3) . ?
C1_4 C3_4 1.547(3) . ?
C1_4 C2_4 1.552(3) . ?
C1_4 C4_4 1.558(3) . ?
C2_4 F3_4 1.323(3) . ?
C2_4 F2_4 1.326(3) . ?
C2_4 F1_4 1.337(3) . ?
C3_4 F4_4 1.318(3) . ?
C3_4 F6_4 1.326(3) . ?
C3_4 F5_4 1.342(3) . ?
C4_4 F9_4 1.316(3) . ?
C4_4 F8_4 1.329(3) . ?
C4_4 F7_4 1.343(3) . ?
O1_5 C1_5 1.357(8) . ?
C1_5 C3_5 1.542(7) . ?
C1_5 C2_5 1.552(8) . ?
C1_5 C4_5 1.552(7) . ?
C2_5 F1_5 1.310(6) . ?
C2_5 F2_5 1.329(6) . ?
C2_5 F3_5 1.371(8) . ?
C3_5 F6_5 1.323(8) . ?
C3_5 F4_5 1.334(9) . ?
C3_5 F5_5 1.341(7) . ?
C4_5 F9_5 1.319(7) . ?
C4_5 F8_5 1.332(8) . ?
C4_5 F7_5 1.332(6) . ?
O1_6 C1_6 1.352(6) . ?
C1_6 C3_6 1.532(7) . ?
C1_6 C2_6 1.543(8) . ?
C1_6 C4_6 1.555(7) . ?
C2_6 F3_6 1.318(7) . ?
C2_6 F1_6 1.333(7) . ?
C2_6 F2_6 1.336(7) . ?
C3_6 F5_6 1.320(8) . ?
C3_6 F6_6 1.325(8) . ?
C3_6 F4_6 1.342(8) . ?
C4_6 F7_6 1.313(7) . ?
C4_6 F9_6 1.322(7) . ?
C4_6 F8_6 1.325(7) . ?
O1_7 C1_7 1.349(3) . ?
C1_7 C3_7 1.543(4) . ?
C1_7 C2_7 1.551(4) . ?
C1_7 C4_7 1.555(4) . ?
C2_7 F3_7 1.316(4) . ?
C2_7 F2_7 1.325(4) . ?
C2_7 F1_7 1.326(4) . ?
C3_7 F4_7 1.319(4) . ?
C3_7 F5_7 1.330(4) . ?
C3_7 F6_7 1.335(4) . ?
C4_7 F8_7 1.317(4) . ?
C4_7 F7_7 1.327(3) . ?
C4_7 F9_7 1.332(4) . ?
O1_8 C1_8 1.356(3) . ?
C1_8 C2_8 1.551(4) . ?
C1_8 C3_8 1.551(4) . ?
C1_8 C4_8 1.560(3) . ?
C2_8 F2_8 1.329(3) . ?
C2_8 F1_8 1.334(3) . ?
C2_8 F3_8 1.337(3) . ?
C3_8 F4_8 1.328(3) . ?
C3_8 F5_8 1.331(3) . ?
C3_8 F6_8 1.335(3) . ?
C4_8 F9_8 1.316(3) . ?
C4_8 F7_8 1.328(3) . ?
C4_8 F8_8 1.342(3) . ?
O1_9 C1_9 1.355(3) . ?
C1_9 C3_9 1.548(4) . ?
C1_9 C2_9 1.555(4) . ?
C1_9 C4_9 1.559(4) . ?
C2_9 F3_9 1.326(3) . ?
C2_9 F1_9 1.327(3) . ?
C2_9 F2_9 1.334(3) . ?
C3_9 F6_9 1.332(4) . ?
C3_9 F4_9 1.332(3) . ?
C3_9 F5_9 1.338(4) . ?
C4_9 F9_9 1.322(4) . ?
C4_9 F8_9 1.328(3) . ?
C4_9 F7_9 1.331(4) . ?
O1_10 C1_10 1.357(3) . ?
C1_10 C4_10 1.554(3) . ?
C1_10 C2_10 1.556(3) . ?
C1_10 C3_10 1.563(4) . ?
C2_10 F3_10 1.327(3) . ?
C2_10 F2_10 1.328(3) . ?
C2_10 F1_10 1.340(3) . ?
C3_10 F4_10 1.316(3) . ?
C3_10 F6_10 1.330(3) . ?
C3_10 F5_10 1.338(3) . ?
C4_10 F9_10 1.326(3) . ?
C4_10 F7_10 1.329(3) . ?
C4_10 F8_10 1.332(3) . ?
O1_11 C1_11 1.353(4) . ?
C1_11 C4_11 1.548(4) . ?
C1_11 C3_11 1.551(4) . ?
C1_11 C2_11 1.557(4) . ?
C2_11 F2_11 1.327(4) . ?
C2_11 F3_11 1.336(5) . ?
C2_11 F1_11 1.343(4) . ?
C3_11 F4_11 1.295(5) . ?
C3_11 F6_11 1.340(4) . ?
C3_11 F5_11 1.344(4) . ?
C4_11 F7_11 1.322(4) . ?
C4_11 F8_11 1.330(4) . ?
C4_11 F9_11 1.353(4) . ?
O1_1 C1_1 1.365(4) . ?
C1_1 C4_1 1.542(4) . ?
C1_1 C2_1 1.552(4) . ?
C1_1 C3_1 1.557(4) . ?
C2_1 F1_1 1.323(5) . ?
C2_1 F2_1 1.330(3) . ?
C2_1 F3_1 1.333(4) . ?
C3_1 F4_1 1.326(4) . ?
C3_1 F5_1 1.328(4) . ?
C3_1 F6_1 1.331(4) . ?
C4_1 F9_1 1.333(4) . ?
C4_1 F8_1 1.339(3) . ?
C4_1 F7_1 1.339(4) . ?
O1_2 C1_2 1.353(4) . ?
C1_2 C4_2 1.556(4) . ?
C1_2 C3_2 1.558(4) . ?
C1_2 C2_2 1.566(4) . ?
C2_2 F2_2 1.330(4) . ?
C2_2 F1_2 1.331(4) . ?
C2_2 F3_2 1.333(4) . ?
C3_2 F4_2 1.327(4) . ?
C3_2 F5_2 1.333(4) . ?
C3_2 F6_2 1.341(4) . ?
C4_2 F8_2 1.324(4) . ?
C4_2 F7_2 1.334(4) . ?
C4_2 F9_2 1.342(4) . ?
O1_12 C1_12 1.355(7) . ?
C1_12 C4_12 1.536(7) . ?
C1_12 C2_12 1.549(7) . ?
C1_12 C3_12 1.560(8) . ?
C2_12 F1_12 1.314(7) . ?
C2_12 F3_12 1.328(7) . ?
C2_12 F2_12 1.341(8) . ?
C3_12 F5_12 1.320(9) . ?
C3_12 F4_12 1.344(7) . ?
C3_12 F6_12 1.369(9) . ?
C4_12 F8_12 1.333(8) . ?
C4_12 F9_12 1.343(8) . ?
C4_12 F7_12 1.358(8) . ?
C1_13 F1_13 1.345(3) . ?
C1_13 C6_13 1.371(4) . ?
C1_13 C2_13 1.372(4) . ?
C2_13 C3_13 1.363(4) . ?
C2_13 F2_13 1.392(3) . ?
C3_13 C4_13 1.390(4) . ?
C4_13 C5_13 1.382(4) . ?
C5_13 C6_13 1.374(4) . ?
C1_14 C6_14 1.360(4) . ?
C1_14 F1_14 1.363(3) . ?
C1_14 C2_14 1.366(4) . ?
C2_14 C3_14 1.370(4) . ?
C2_14 F2_14 1.385(3) . ?
C3_14 C4_14 1.381(4) . ?
C4_14 C5_14 1.382(5) . ?
C5_14 C6_14 1.379(5) . ?
C1_15 C6_15 1.367(4) . ?
C1_15 C2_15 1.369(4) . ?
C1_15 F1_15 1.371(3) . ?
C2_15 C3_15 1.364(4) . ?
C2_15 F2_15 1.381(3) . ?
C3_15 C4_15 1.383(4) . ?
C4_15 C5_15 1.373(5) . ?
C5_15 C6_15 1.392(5) . ?
C1_16 C2_16 1.367(4) . ?
C1_16 C6_16 1.377(4) . ?
C1_16 F1_16 1.380(3) . ?
C2_16 C3_16 1.369(4) . ?
C2_16 F2_16 1.380(3) . ?
C3_16 C4_16 1.389(4) . ?
C4_16 C5_16 1.380(4) . ?
C5_16 C6_16 1.384(4) . ?
C1 C2 1.408(4) . ?
C1 C6 1.421(4) . ?
C1 C7 1.513(4) . ?
C2 C3 1.410(4) . ?
C2 C8 1.514(4) . ?
C3 C4 1.416(4) . ?
C3 C9 1.509(4) . ?
C4 C5 1.386(4) . ?
C4 C10 1.523(4) . ?
C5 C6 1.411(4) . ?
C5 C11 1.523(4) . ?
C6 C12 1.505(4) . ?
O1_18 C1_18 1.372(12) . ?
C1_18 C4_18 1.533(12) . ?
C1_18 C3_18 1.538(11) . ?
C1_18 C2_18 1.557(12) . ?
C2_18 F3_18 1.318(12) . ?
C2_18 F1_18 1.326(12) . ?
C2_18 F2_18 1.332(13) . ?
C3_18 F5_18 1.307(12) . ?
C3_18 F4_18 1.338(12) . ?
C3_18 F6_18 1.344(13) . ?
C4_18 F8_18 1.318(13) . ?
C4_18 F9_18 1.319(12) . ?
C4_18 F7_18 1.322(12) . ?
O1_19 C1_19 1.364(11) . ?
C1_19 C4_19 1.550(11) . ?
C1_19 C2_19 1.556(11) . ?
C1_19 C3_19 1.562(10) . ?
C2_19 F2_19 1.330(11) . ?
C2_19 F3_19 1.330(11) . ?
C2_19 F1_19 1.333(9) . ?
C3_19 F5_19 1.320(11) . ?
C3_19 F6_19 1.324(10) . ?
C3_19 F4_19 1.362(12) . ?
C4_19 F9_19 1.321(12) . ?
C4_19 F7_19 1.335(10) . ?
C4_19 F8_19 1.337(11) . ?
O1_22 C1_22 1.351(13) . ?
C1_22 C3_22 1.547(12) . ?
C1_22 C4_22 1.548(12) . ?
C1_22 C2_22 1.550(12) . ?
C2_22 F2_22 1.313(13) . ?
C2_22 F1_22 1.319(13) . ?
C2_22 F3_22 1.333(13) . ?
C3_22 F6_22 1.315(13) . ?
C3_22 F5_22 1.321(13) . ?
C3_22 F4_22 1.329(13) . ?
C4_22 F7_22 1.320(13) . ?
C4_22 F8_22 1.333(13) . ?
C4_22 F9_22 1.335(13) . ?
O1_23 C1_23 1.363(11) . ?
C1_23 C3_23 1.529(11) . ?
C1_23 C2_23 1.554(11) . ?
C1_23 C4_23 1.571(11) . ?
C2_23 F3_23 1.323(12) . ?
C2_23 F1_23 1.323(12) . ?
C2_23 F2_23 1.329(12) . ?
C3_23 F4_23 1.319(12) . ?
C3_23 F5_23 1.335(12) . ?
C3_23 F6_23 1.342(12) . ?
C4_23 F8_23 1.313(12) . ?
C4_23 F7_23 1.325(12) . ?
C4_23 F9_23 1.326(12) . ?
O1_25 C1_25 1.364(12) . ?
C1_25 C4_25 1.540(12) . ?
C1_25 C3_25 1.545(12) . ?
C1_25 C2_25 1.554(12) . ?
C2_25 F3_25 1.313(13) . ?
C2_25 F1_25 1.314(13) . ?
C2_25 F2_25 1.327(12) . ?
C3_25 F4_25 1.317(13) . ?
C3_25 F5_25 1.327(13) . ?
C3_25 F6_25 1.326(13) . ?
C4_25 F8_25 1.323(13) . ?
C4_25 F7_25 1.332(13) . ?
C4_25 F9_25 1.343(13) . ?
O1_26 C1_26 1.349(13) . ?
C1_26 C4_26 1.543(12) . ?
C1_26 C3_26 1.548(12) . ?
C1_26 C2_26 1.556(12) . ?
C2_26 F3_26 1.308(13) . ?
C2_26 F1_26 1.321(13) . ?
C2_26 F2_26 1.339(13) . ?
C3_26 F5_26 1.323(13) . ?
C3_26 F4_26 1.327(13) . ?
C3_26 F6_26 1.345(13) . ?
C4_26 F8_26 1.317(13) . ?
C4_26 F7_26 1.326(13) . ?
C4_26 F9_26 1.333(13) . ?
O1_27 C1_27 1.319(13) . ?
C1_27 C2_27 1.546(12) . ?
C1_27 C4_27 1.548(12) . ?
C1_27 C3_27 1.555(12) . ?
C2_27 F3_27 1.314(13) . ?
C2_27 F2_27 1.329(13) . ?
C2_27 F1_27 1.331(13) . ?
C3_27 F6_27 1.324(13) . ?
C3_27 F5_27 1.325(13) . ?
C3_27 F4_27 1.326(13) . ?
C4_27 F8_27 1.306(13) . ?
C4_27 F9_27 1.321(13) . ?
C4_27 F7_27 1.330(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
F2_13 Ca1 F2_15 79.23(6) . . ?
F2_13 Ca1 F1_16 135.22(7) . . ?
F2_15 Ca1 F1_16 122.94(6) . . ?
F2_13 Ca1 F2_14 77.85(6) . . ?
F2_15 Ca1 F2_14 154.51(6) . . ?
F1_16 Ca1 F2_14 68.90(6) . . ?
F2_13 Ca1 F1_15 91.44(6) . . ?
F2_15 Ca1 F1_15 63.09(5) . . ?
F1_16 Ca1 F1_15 71.08(6) . . ?
F2_14 Ca1 F1_15 106.43(6) . . ?
F2_13 Ca1 F2_16 146.85(6) . . ?
F2_15 Ca1 F2_16 69.02(5) . . ?
F1_16 Ca1 F2_16 62.33(5) . . ?
F2_14 Ca1 F2_16 130.40(6) . . ?
F1_15 Ca1 F2_16 66.16(5) . . ?
F2_13 Ca1 C1 112.33(8) . . ?
F2_15 Ca1 C1 126.78(7) . . ?
F1_16 Ca1 C1 86.11(8) . . ?
F2_14 Ca1 C1 73.04(7) . . ?
F1_15 Ca1 C1 155.06(7) . . ?
F2_16 Ca1 C1 94.70(7) . . ?
F2_13 Ca1 C2 130.10(7) . . ?
F2_15 Ca1 C2 103.54(7) . . ?
F1_16 Ca1 C2 85.57(7) . . ?
F2_14 Ca1 C2 99.71(7) . . ?
F1_15 Ca1 C2 134.97(7) . . ?
F2_16 Ca1 C2 68.93(7) . . ?
C1 Ca1 C2 28.81(8) . . ?
F2_13 Ca1 C6 83.67(7) . . ?
F2_15 Ca1 C6 118.74(8) . . ?
F1_16 Ca1 C6 110.35(8) . . ?
F2_14 Ca1 C6 69.51(8) . . ?
F1_15 Ca1 C6 174.19(7) . . ?
F2_16 Ca1 C6 119.60(7) . . ?
C1 Ca1 C6 29.01(9) . . ?
C2 Ca1 C6 50.73(8) . . ?
F2_13 Ca1 C3 114.89(7) . . ?
F2_15 Ca1 C3 76.87(7) . . ?
F1_16 Ca1 C3 108.32(7) . . ?
F2_14 Ca1 C3 123.33(7) . . ?
F1_15 Ca1 C3 126.76(7) . . ?
F2_16 Ca1 C3 67.60(7) . . ?
C1 Ca1 C3 50.63(8) . . ?
C2 Ca1 C3 28.44(8) . . ?
C6 Ca1 C3 58.57(8) . . ?
F2_13 Ca1 C5 71.47(7) . . ?
F2_15 Ca1 C5 90.89(7) . . ?
F1_16 Ca1 C5 136.82(7) . . ?
F2_14 Ca1 C5 92.30(8) . . ?
F1_15 Ca1 C5 151.59(7) . . ?
F2_16 Ca1 C5 117.06(7) . . ?
C1 Ca1 C5 50.81(8) . . ?
C2 Ca1 C5 58.76(8) . . ?
C6 Ca1 C5 28.37(8) . . ?
C3 Ca1 C5 49.63(8) . . ?
F2_13 Ca1 C4 86.70(7) . . ?
F2_15 Ca1 C4 70.82(7) . . ?
F1_16 Ca1 C4 135.35(7) . . ?
F2_14 Ca1 C4 118.56(7) . . ?
F1_15 Ca1 C4 133.35(7) . . ?
F2_16 Ca1 C4 91.58(7) . . ?
C1 Ca1 C4 58.97(8) . . ?
C2 Ca1 C4 50.24(8) . . ?
C6 Ca1 C4 49.71(8) . . ?
C3 Ca1 C4 28.21(7) . . ?
C5 Ca1 C4 27.60(8) . . ?
O1_5 Al1 O1_4 112.7(4) . . ?
O1_4 Al1 O1_19 112.5(8) . . ?
O1_5 Al1 O1_8 118.2(5) . . ?
O1_4 Al1 O1_8 113.16(10) . . ?
O1_19 Al1 O1_8 114.7(9) . . ?
O1_5 Al1 F3 104.9(5) . . ?
O1_4 Al1 F3 105.27(8) . . ?
O1_19 Al1 F3 109.4(8) . . ?
O1_8 Al1 F3 100.63(8) . . ?
O1_26 Al2 O1_9 114.8(13) . . ?
O1_9 Al2 O1_11 117.1(2) . . ?
O1_26 Al2 O1_10 110.5(11) . . ?
O1_9 Al2 O1_10 112.57(9) . . ?
O1_11 Al2 O1_10 112.74(18) . . ?
O1_26 Al2 F2 109.7(13) . . ?
O1_9 Al2 F2 104.22(8) . . ?
O1_11 Al2 F2 104.29(18) . . ?
O1_10 Al2 F2 104.31(7) . . ?
O1_27 Al3 O1_22 116.1(16) . . ?
O1_27 Al3 O1_18 87.5(12) . . ?
O1_22 Al3 O1_18 120.2(17) . . ?
O1_12 Al3 O1_1 120.4(5) . . ?
O1_12 Al3 O1_2 111.2(4) . . ?
O1_1 Al3 O1_2 111.89(17) . . ?
O1_27 Al3 F1 116.8(7) . . ?
O1_22 Al3 F1 102.7(13) . . ?
O1_12 Al3 F1 107.0(5) . . ?
O1_18 Al3 F1 114.2(10) . . ?
O1_1 Al3 F1 99.52(15) . . ?
O1_2 Al3 F1 105.02(9) . . ?
F1 Al3 O1_25 99.1(5) . . ?
O1_7 Al4 O1_6 109.9(3) . . ?
O1_7 Al4 O1_3 116.91(14) . . ?
O1_6 Al4 O1_3 115.9(3) . . ?
O1_7 Al4 O1_23 113.7(5) . . ?
O1_3 Al4 O1_23 107.7(3) . . ?
O1_7 Al4 F3 107.98(10) . . ?
O1_6 Al4 F3 104.0(3) . . ?
O1_3 Al4 F3 100.67(9) . . ?
O1_23 Al4 F3 108.8(5) . . ?
Al3 F1 Al3 180.0 2_656 . ?
Al2 F2 Al2 180.00(4) . 2_657 ?
Al1 F3 Al4 176.82(10) . . ?
C1_3 O1_3 Al4 151.7(2) . . ?
O1_3 C1_3 C2_3 112.5(2) . . ?
O1_3 C1_3 C4_3 109.1(2) . . ?
C2_3 C1_3 C4_3 110.1(3) . . ?
O1_3 C1_3 C3_3 108.2(2) . . ?
C2_3 C1_3 C3_3 108.1(2) . . ?
C4_3 C1_3 C3_3 108.7(2) . . ?
F2_3 C2_3 F1_3 108.7(3) . . ?
F2_3 C2_3 F3_3 107.7(3) . . ?
F1_3 C2_3 F3_3 107.0(3) . . ?
F2_3 C2_3 C1_3 112.7(2) . . ?
F1_3 C2_3 C1_3 110.2(3) . . ?
F3_3 C2_3 C1_3 110.4(2) . . ?
F5_3 C3_3 F4_3 108.1(3) . . ?
F5_3 C3_3 F6_3 107.6(3) . . ?
F4_3 C3_3 F6_3 106.3(3) . . ?
F5_3 C3_3 C1_3 111.0(3) . . ?
F4_3 C3_3 C1_3 110.8(2) . . ?
F6_3 C3_3 C1_3 112.8(3) . . ?
F9_3 C4_3 F7_3 107.3(3) . . ?
F9_3 C4_3 F8_3 108.0(3) . . ?
F7_3 C4_3 F8_3 108.1(3) . . ?
F9_3 C4_3 C1_3 110.3(3) . . ?
F7_3 C4_3 C1_3 111.1(3) . . ?
F8_3 C4_3 C1_3 111.9(3) . . ?
C1_4 O1_4 Al1 149.84(16) . . ?
O1_4 C1_4 C3_4 110.7(2) . . ?
O1_4 C1_4 C2_4 110.71(19) . . ?
C3_4 C1_4 C2_4 109.5(2) . . ?
O1_4 C1_4 C4_4 107.78(19) . . ?
C3_4 C1_4 C4_4 109.1(2) . . ?
C2_4 C1_4 C4_4 109.03(19) . . ?
F3_4 C2_4 F2_4 108.5(2) . . ?
F3_4 C2_4 F1_4 107.1(2) . . ?
F2_4 C2_4 F1_4 107.0(2) . . ?
F3_4 C2_4 C1_4 111.0(2) . . ?
F2_4 C2_4 C1_4 112.6(2) . . ?
F1_4 C2_4 C1_4 110.5(2) . . ?
F4_4 C3_4 F6_4 108.4(2) . . ?
F4_4 C3_4 F5_4 107.1(2) . . ?
F6_4 C3_4 F5_4 106.3(2) . . ?
F4_4 C3_4 C1_4 111.0(2) . . ?
F6_4 C3_4 C1_4 113.1(2) . . ?
F5_4 C3_4 C1_4 110.6(2) . . ?
F9_4 C4_4 F8_4 108.7(2) . . ?
F9_4 C4_4 F7_4 107.1(2) . . ?
F8_4 C4_4 F7_4 106.8(2) . . ?
F9_4 C4_4 C1_4 111.3(2) . . ?
F8_4 C4_4 C1_4 112.6(2) . . ?
F7_4 C4_4 C1_4 110.1(2) . . ?
C1_5 O1_5 Al1 154.6(9) . . ?
O1_5 C1_5 C3_5 107.1(8) . . ?
O1_5 C1_5 C2_5 111.6(7) . . ?
C3_5 C1_5 C2_5 109.6(5) . . ?
O1_5 C1_5 C4_5 107.7(7) . . ?
C3_5 C1_5 C4_5 110.1(5) . . ?
C2_5 C1_5 C4_5 110.6(5) . . ?
F1_5 C2_5 F2_5 106.7(4) . . ?
F1_5 C2_5 F3_5 110.8(6) . . ?
F2_5 C2_5 F3_5 109.2(7) . . ?
F1_5 C2_5 C1_5 110.8(5) . . ?
F2_5 C2_5 C1_5 111.5(5) . . ?
F3_5 C2_5 C1_5 107.9(6) . . ?
F6_5 C3_5 F4_5 106.5(6) . . ?
F6_5 C3_5 F5_5 107.3(6) . . ?
F4_5 C3_5 F5_5 108.4(6) . . ?
F6_5 C3_5 C1_5 112.2(6) . . ?
F4_5 C3_5 C1_5 112.4(6) . . ?
F5_5 C3_5 C1_5 109.8(5) . . ?
F9_5 C4_5 F8_5 107.8(8) . . ?
F9_5 C4_5 F7_5 108.3(5) . . ?
F8_5 C4_5 F7_5 105.2(7) . . ?
F9_5 C4_5 C1_5 110.9(5) . . ?
F8_5 C4_5 C1_5 113.5(6) . . ?
F7_5 C4_5 C1_5 110.9(4) . . ?
C1_6 O1_6 Al4 156.5(7) . . ?
O1_6 C1_6 C3_6 105.6(6) . . ?
O1_6 C1_6 C2_6 110.6(6) . . ?
C3_6 C1_6 C2_6 110.4(5) . . ?
O1_6 C1_6 C4_6 109.5(6) . . ?
C3_6 C1_6 C4_6 111.2(5) . . ?
C2_6 C1_6 C4_6 109.5(5) . . ?
F3_6 C2_6 F1_6 106.1(6) . . ?
F3_6 C2_6 F2_6 107.1(6) . . ?
F1_6 C2_6 F2_6 107.1(6) . . ?
F3_6 C2_6 C1_6 112.0(5) . . ?
F1_6 C2_6 C1_6 112.4(5) . . ?
F2_6 C2_6 C1_6 111.8(6) . . ?
F5_6 C3_6 F6_6 109.1(6) . . ?
F5_6 C3_6 F4_6 108.0(6) . . ?
F6_6 C3_6 F4_6 109.8(7) . . ?
F5_6 C3_6 C1_6 110.9(6) . . ?
F6_6 C3_6 C1_6 111.2(7) . . ?
F4_6 C3_6 C1_6 107.8(6) . . ?
F7_6 C4_6 F9_6 107.4(6) . . ?
F7_6 C4_6 F8_6 109.2(6) . . ?
F9_6 C4_6 F8_6 105.6(5) . . ?
F7_6 C4_6 C1_6 110.6(5) . . ?
F9_6 C4_6 C1_6 111.3(5) . . ?
F8_6 C4_6 C1_6 112.5(6) . . ?
C1_7 O1_7 Al4 157.0(2) . . ?
O1_7 C1_7 C3_7 108.0(3) . . ?
O1_7 C1_7 C2_7 109.4(2) . . ?
C3_7 C1_7 C2_7 108.7(2) . . ?
O1_7 C1_7 C4_7 111.1(2) . . ?
C3_7 C1_7 C4_7 109.5(2) . . ?
C2_7 C1_7 C4_7 110.0(2) . . ?
F3_7 C2_7 F2_7 107.8(3) . . ?
F3_7 C2_7 F1_7 106.9(3) . . ?
F2_7 C2_7 F1_7 108.4(3) . . ?
F3_7 C2_7 C1_7 110.9(3) . . ?
F2_7 C2_7 C1_7 112.1(3) . . ?
F1_7 C2_7 C1_7 110.5(3) . . ?
F4_7 C3_7 F5_7 107.1(3) . . ?
F4_7 C3_7 F6_7 108.0(3) . . ?
F5_7 C3_7 F6_7 107.4(3) . . ?
F4_7 C3_7 C1_7 110.5(3) . . ?
F5_7 C3_7 C1_7 111.7(3) . . ?
F6_7 C3_7 C1_7 111.9(3) . . ?
F8_7 C4_7 F7_7 108.6(3) . . ?
F8_7 C4_7 F9_7 108.2(3) . . ?
F7_7 C4_7 F9_7 106.6(3) . . ?
F8_7 C4_7 C1_7 113.3(2) . . ?
F7_7 C4_7 C1_7 110.7(2) . . ?
F9_7 C4_7 C1_7 109.3(2) . . ?
C1_8 O1_8 Al1 146.79(17) . . ?
O1_8 C1_8 C2_8 111.0(2) . . ?
O1_8 C1_8 C3_8 110.4(2) . . ?
C2_8 C1_8 C3_8 108.8(2) . . ?
O1_8 C1_8 C4_8 107.4(2) . . ?
C2_8 C1_8 C4_8 109.5(2) . . ?
C3_8 C1_8 C4_8 109.7(2) . . ?
F2_8 C2_8 F1_8 107.4(2) . . ?
F2_8 C2_8 F3_8 108.1(2) . . ?
F1_8 C2_8 F3_8 107.1(2) . . ?
F2_8 C2_8 C1_8 112.9(2) . . ?
F1_8 C2_8 C1_8 111.3(2) . . ?
F3_8 C2_8 C1_8 109.8(2) . . ?
F4_8 C3_8 F5_8 107.5(2) . . ?
F4_8 C3_8 F6_8 107.5(2) . . ?
F5_8 C3_8 F6_8 107.7(2) . . ?
F4_8 C3_8 C1_8 110.8(2) . . ?
F5_8 C3_8 C1_8 110.7(2) . . ?
F6_8 C3_8 C1_8 112.5(2) . . ?
F9_8 C4_8 F7_8 108.4(2) . . ?
F9_8 C4_8 F8_8 107.3(2) . . ?
F7_8 C4_8 F8_8 107.9(2) . . ?
F9_8 C4_8 C1_8 111.4(2) . . ?
F7_8 C4_8 C1_8 110.7(2) . . ?
F8_8 C4_8 C1_8 111.1(2) . . ?
C1_9 O1_9 Al2 148.61(18) . . ?
O1_9 C1_9 C3_9 110.8(2) . . ?
O1_9 C1_9 C2_9 107.6(2) . . ?
C3_9 C1_9 C2_9 109.5(2) . . ?
O1_9 C1_9 C4_9 111.1(2) . . ?
C3_9 C1_9 C4_9 108.8(2) . . ?
C2_9 C1_9 C4_9 109.0(2) . . ?
F3_9 C2_9 F1_9 107.0(2) . . ?
F3_9 C2_9 F2_9 107.6(2) . . ?
F1_9 C2_9 F2_9 107.5(2) . . ?
F3_9 C2_9 C1_9 110.8(2) . . ?
F1_9 C2_9 C1_9 111.3(2) . . ?
F2_9 C2_9 C1_9 112.3(2) . . ?
F6_9 C3_9 F4_9 108.3(2) . . ?
F6_9 C3_9 F5_9 107.0(3) . . ?
F4_9 C3_9 F5_9 107.2(2) . . ?
F6_9 C3_9 C1_9 112.7(2) . . ?
F4_9 C3_9 C1_9 110.3(2) . . ?
F5_9 C3_9 C1_9 111.1(2) . . ?
F9_9 C4_9 F8_9 107.7(3) . . ?
F9_9 C4_9 F7_9 108.0(3) . . ?
F8_9 C4_9 F7_9 107.9(2) . . ?
F9_9 C4_9 C1_9 110.0(2) . . ?
F8_9 C4_9 C1_9 112.5(2) . . ?
F7_9 C4_9 C1_9 110.6(2) . . ?
C1_10 O1_10 Al2 145.81(16) . . ?
O1_10 C1_10 C4_10 110.3(2) . . ?
O1_10 C1_10 C2_10 110.44(19) . . ?
C4_10 C1_10 C2_10 109.8(2) . . ?
O1_10 C1_10 C3_10 108.23(19) . . ?
C4_10 C1_10 C3_10 109.1(2) . . ?
C2_10 C1_10 C3_10 109.0(2) . . ?
F3_10 C2_10 F2_10 108.4(2) . . ?
F3_10 C2_10 F1_10 107.2(2) . . ?
F2_10 C2_10 F1_10 107.1(2) . . ?
F3_10 C2_10 C1_10 110.3(2) . . ?
F2_10 C2_10 C1_10 113.1(2) . . ?
F1_10 C2_10 C1_10 110.5(2) . . ?
F4_10 C3_10 F6_10 109.0(2) . . ?
F4_10 C3_10 F5_10 107.2(2) . . ?
F6_10 C3_10 F5_10 107.1(2) . . ?
F4_10 C3_10 C1_10 110.8(2) . . ?
F6_10 C3_10 C1_10 111.8(2) . . ?
F5_10 C3_10 C1_10 110.8(2) . . ?
F9_10 C4_10 F7_10 107.4(2) . . ?
F9_10 C4_10 F8_10 107.6(2) . . ?
F7_10 C4_10 F8_10 108.3(2) . . ?
F9_10 C4_10 C1_10 110.3(2) . . ?
F7_10 C4_10 C1_10 110.5(2) . . ?
F8_10 C4_10 C1_10 112.6(2) . . ?
C1_11 O1_11 Al2 149.4(4) . . ?
O1_11 C1_11 C4_11 110.3(3) . . ?
O1_11 C1_11 C3_11 108.5(3) . . ?
C4_11 C1_11 C3_11 109.4(3) . . ?
O1_11 C1_11 C2_11 110.1(3) . . ?
C4_11 C1_11 C2_11 108.7(3) . . ?
C3_11 C1_11 C2_11 109.8(3) . . ?
F2_11 C2_11 F3_11 108.3(3) . . ?
F2_11 C2_11 F1_11 107.3(3) . . ?
F3_11 C2_11 F1_11 107.6(3) . . ?
F2_11 C2_11 C1_11 113.3(3) . . ?
F3_11 C2_11 C1_11 110.1(3) . . ?
F1_11 C2_11 C1_11 110.1(2) . . ?
F4_11 C3_11 F6_11 109.7(3) . . ?
F4_11 C3_11 F5_11 107.2(3) . . ?
F6_11 C3_11 F5_11 106.6(3) . . ?
F4_11 C3_11 C1_11 112.1(3) . . ?
F6_11 C3_11 C1_11 111.3(3) . . ?
F5_11 C3_11 C1_11 109.6(3) . . ?
F7_11 C4_11 F8_11 108.1(3) . . ?
F7_11 C4_11 F9_11 107.1(3) . . ?
F8_11 C4_11 F9_11 107.0(3) . . ?
F7_11 C4_11 C1_11 111.4(2) . . ?
F8_11 C4_11 C1_11 114.1(3) . . ?
F9_11 C4_11 C1_11 108.7(3) . . ?
C1_1 O1_1 Al3 145.1(3) . . ?
O1_1 C1_1 C4_1 107.2(3) . . ?
O1_1 C1_1 C2_1 110.4(3) . . ?
C4_1 C1_1 C2_1 109.5(2) . . ?
O1_1 C1_1 C3_1 110.3(3) . . ?
C4_1 C1_1 C3_1 110.1(3) . . ?
C2_1 C1_1 C3_1 109.3(2) . . ?
F1_1 C2_1 F2_1 108.3(3) . . ?
F1_1 C2_1 F3_1 107.6(3) . . ?
F2_1 C2_1 F3_1 108.0(3) . . ?
F1_1 C2_1 C1_1 111.1(3) . . ?
F2_1 C2_1 C1_1 112.2(2) . . ?
F3_1 C2_1 C1_1 109.5(2) . . ?
F4_1 C3_1 F5_1 108.4(3) . . ?
F4_1 C3_1 F6_1 107.7(3) . . ?
F5_1 C3_1 F6_1 108.1(3) . . ?
F4_1 C3_1 C1_1 109.8(3) . . ?
F5_1 C3_1 C1_1 110.4(3) . . ?
F6_1 C3_1 C1_1 112.2(3) . . ?
F9_1 C4_1 F8_1 107.0(3) . . ?
F9_1 C4_1 F7_1 108.1(3) . . ?
F8_1 C4_1 F7_1 108.9(3) . . ?
F9_1 C4_1 C1_1 110.9(2) . . ?
F8_1 C4_1 C1_1 111.6(2) . . ?
F7_1 C4_1 C1_1 110.2(3) . . ?
C1_2 O1_2 Al3 147.1(2) . . ?
O1_2 C1_2 C4_2 110.8(3) . . ?
O1_2 C1_2 C3_2 108.4(3) . . ?
C4_2 C1_2 C3_2 109.3(3) . . ?
O1_2 C1_2 C2_2 111.1(3) . . ?
C4_2 C1_2 C2_2 108.5(3) . . ?
C3_2 C1_2 C2_2 108.8(3) . . ?
F2_2 C2_2 F1_2 107.3(3) . . ?
F2_2 C2_2 F3_2 108.0(3) . . ?
F1_2 C2_2 F3_2 108.0(3) . . ?
F2_2 C2_2 C1_2 112.5(3) . . ?
F1_2 C2_2 C1_2 111.0(3) . . ?
F3_2 C2_2 C1_2 109.9(3) . . ?
F4_2 C3_2 F5_2 107.6(3) . . ?
F4_2 C3_2 F6_2 106.7(3) . . ?
F5_2 C3_2 F6_2 107.8(3) . . ?
F4_2 C3_2 C1_2 111.2(3) . . ?
F5_2 C3_2 C1_2 110.7(3) . . ?
F6_2 C3_2 C1_2 112.7(3) . . ?
F8_2 C4_2 F7_2 107.5(3) . . ?
F8_2 C4_2 F9_2 109.9(3) . . ?
F7_2 C4_2 F9_2 106.2(3) . . ?
F8_2 C4_2 C1_2 113.3(3) . . ?
F7_2 C4_2 C1_2 110.1(3) . . ?
F9_2 C4_2 C1_2 109.5(3) . . ?
C1_12 O1_12 Al3 152.7(9) . . ?
O1_12 C1_12 C4_12 109.8(7) . . ?
O1_12 C1_12 C2_12 108.7(7) . . ?
C4_12 C1_12 C2_12 109.0(5) . . ?
O1_12 C1_12 C3_12 109.8(7) . . ?
C4_12 C1_12 C3_12 111.2(6) . . ?
C2_12 C1_12 C3_12 108.3(5) . . ?
F1_12 C2_12 F3_12 108.6(6) . . ?
F1_12 C2_12 F2_12 107.6(7) . . ?
F3_12 C2_12 F2_12 108.3(7) . . ?
F1_12 C2_12 C1_12 110.8(5) . . ?
F3_12 C2_12 C1_12 110.0(6) . . ?
F2_12 C2_12 C1_12 111.4(7) . . ?
F5_12 C3_12 F4_12 110.2(7) . . ?
F5_12 C3_12 F6_12 113.0(7) . . ?
F4_12 C3_12 F6_12 105.4(8) . . ?
F5_12 C3_12 C1_12 110.6(6) . . ?
F4_12 C3_12 C1_12 109.2(6) . . ?
F6_12 C3_12 C1_12 108.2(8) . . ?
F8_12 C4_12 F9_12 109.1(8) . . ?
F8_12 C4_12 F7_12 106.4(7) . . ?
F9_12 C4_12 F7_12 109.2(6) . . ?
F8_12 C4_12 C1_12 112.1(7) . . ?
F9_12 C4_12 C1_12 110.9(6) . . ?
F7_12 C4_12 C1_12 109.0(6) . . ?
F1_13 C1_13 C6_13 122.1(2) . . ?
F1_13 C1_13 C2_13 118.1(2) . . ?
C6_13 C1_13 C2_13 119.8(2) . . ?
C3_13 C2_13 C1_13 122.7(2) . . ?
C3_13 C2_13 F2_13 119.7(2) . . ?
C1_13 C2_13 F2_13 117.5(2) . . ?
C2_13 C3_13 C4_13 117.5(3) . . ?
C5_13 C4_13 C3_13 120.1(3) . . ?
C6_13 C5_13 C4_13 121.2(3) . . ?
C1_13 C6_13 C5_13 118.7(3) . . ?
C2_13 F2_13 Ca1 150.36(15) . . ?
C6_14 C1_14 F1_14 122.9(3) . . ?
C6_14 C1_14 C2_14 121.2(3) . . ?
F1_14 C1_14 C2_14 115.9(2) . . ?
C1_14 C2_14 C3_14 122.1(3) . . ?
C1_14 C2_14 F2_14 116.9(2) . . ?
C3_14 C2_14 F2_14 121.1(2) . . ?
C2_14 C3_14 C4_14 117.1(3) . . ?
C3_14 C4_14 C5_14 120.7(3) . . ?
C6_14 C5_14 C4_14 121.0(3) . . ?
C1_14 C6_14 C5_14 117.9(3) . . ?
C1_14 F1_14 Ca1 112.58(16) . . ?
C2_14 F2_14 Ca1 128.60(15) . . ?
C6_15 C1_15 C2_15 121.2(3) . . ?
C6_15 C1_15 F1_15 122.4(3) . . ?
C2_15 C1_15 F1_15 116.4(2) . . ?
C3_15 C2_15 C1_15 122.3(2) . . ?
C3_15 C2_15 F2_15 121.1(2) . . ?
C1_15 C2_15 F2_15 116.6(2) . . ?
C2_15 C3_15 C4_15 117.1(3) . . ?
C5_15 C4_15 C3_15 121.0(3) . . ?
C4_15 C5_15 C6_15 121.2(3) . . ?
C1_15 C6_15 C5_15 117.2(3) . . ?
C1_15 F1_15 Ca1 117.85(15) . . ?
C2_15 F2_15 Ca1 120.98(14) . . ?
C2_16 C1_16 C6_16 121.4(3) . . ?
C2_16 C1_16 F1_16 116.9(2) . . ?
C6_16 C1_16 F1_16 121.7(2) . . ?
C1_16 C2_16 C3_16 122.1(2) . . ?
C1_16 C2_16 F2_16 116.1(2) . . ?
C3_16 C2_16 F2_16 121.8(2) . . ?
C2_16 C3_16 C4_16 116.9(3) . . ?
C5_16 C4_16 C3_16 121.2(3) . . ?
C4_16 C5_16 C6_16 120.9(3) . . ?
C1_16 C6_16 C5_16 117.4(3) . . ?
C1_16 F1_16 Ca1 121.31(14) . . ?
C2_16 F2_16 Ca1 117.72(14) . . ?
C2 C1 C6 119.4(3) . . ?
C2 C1 C7 119.9(3) . . ?
C6 C1 C7 120.6(3) . . ?
C2 C1 Ca1 76.83(15) . . ?
C6 C1 Ca1 77.21(16) . . ?
C7 C1 Ca1 118.7(2) . . ?
C1 C2 C3 120.0(2) . . ?
C1 C2 C8 118.7(3) . . ?
C3 C2 C8 121.2(3) . . ?
C1 C2 Ca1 74.37(15) . . ?
C3 C2 Ca1 77.64(15) . . ?
C8 C2 Ca1 122.2(2) . . ?
C2 C3 C4 119.9(2) . . ?
C2 C3 C9 121.9(2) . . ?
C4 C3 C9 118.2(3) . . ?
C2 C3 Ca1 73.92(15) . . ?
C4 C3 Ca1 76.75(15) . . ?
C9 C3 Ca1 122.44(19) . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 C10 120.3(3) . . ?
C3 C4 C10 119.3(3) . . ?
C5 C4 Ca1 75.53(17) . . ?
C3 C4 Ca1 75.04(16) . . ?
C10 C4 Ca1 123.80(19) . . ?
C4 C5 C6 120.4(2) . . ?
C4 C5 C11 119.6(3) . . ?
C6 C5 C11 119.9(3) . . ?
C4 C5 Ca1 76.87(16) . . ?
C6 C5 Ca1 74.26(16) . . ?
C11 C5 Ca1 123.2(2) . . ?
C5 C6 C1 119.9(3) . . ?
C5 C6 C12 118.6(3) . . ?
C1 C6 C12 121.4(3) . . ?
C5 C6 Ca1 77.37(16) . . ?
C1 C6 Ca1 73.78(16) . . ?
C12 C6 Ca1 122.9(2) . . ?
C1_18 O1_18 Al3 150(2) . . ?
O1_18 C1_18 C4_18 106.9(14) . . ?
O1_18 C1_18 C3_18 109.3(14) . . ?
C4_18 C1_18 C3_18 112.8(10) . . ?
O1_18 C1_18 C2_18 108.1(13) . . ?
C4_18 C1_18 C2_18 107.6(10) . . ?
C3_18 C1_18 C2_18 111.9(10) . . ?
F3_18 C2_18 F1_18 111.1(13) . . ?
F3_18 C2_18 F2_18 111.0(15) . . ?
F1_18 C2_18 F2_18 106.6(16) . . ?
F3_18 C2_18 C1_18 107.5(11) . . ?
F1_18 C2_18 C1_18 109.1(10) . . ?
F2_18 C2_18 C1_18 111.5(15) . . ?
F5_18 C3_18 F4_18 103.3(13) . . ?
F5_18 C3_18 F6_18 112.6(15) . . ?
F4_18 C3_18 F6_18 103.1(14) . . ?
F5_18 C3_18 C1_18 109.6(11) . . ?
F4_18 C3_18 C1_18 110.0(10) . . ?
F6_18 C3_18 C1_18 117.2(15) . . ?
F8_18 C4_18 F9_18 103.6(13) . . ?
F8_18 C4_18 F7_18 110.6(13) . . ?
F9_18 C4_18 F7_18 105.8(12) . . ?
F8_18 C4_18 C1_18 113.3(13) . . ?
F9_18 C4_18 C1_18 111.4(11) . . ?
F7_18 C4_18 C1_18 111.6(11) . . ?
C1_19 O1_19 Al1 155.8(17) . . ?
O1_19 C1_19 C4_19 106.3(12) . . ?
O1_19 C1_19 C2_19 111.7(12) . . ?
C4_19 C1_19 C2_19 109.7(8) . . ?
O1_19 C1_19 C3_19 109.8(12) . . ?
C4_19 C1_19 C3_19 110.2(8) . . ?
C2_19 C1_19 C3_19 109.1(8) . . ?
F2_19 C2_19 F3_19 112.1(12) . . ?
F2_19 C2_19 F1_19 107.2(8) . . ?
F3_19 C2_19 F1_19 109.4(10) . . ?
F2_19 C2_19 C1_19 112.2(8) . . ?
F3_19 C2_19 C1_19 106.3(11) . . ?
F1_19 C2_19 C1_19 109.7(7) . . ?
F5_19 C3_19 F6_19 109.8(10) . . ?
F5_19 C3_19 F4_19 114.2(11) . . ?
F6_19 C3_19 F4_19 105.6(11) . . ?
F5_19 C3_19 C1_19 108.4(8) . . ?
F6_19 C3_19 C1_19 111.8(10) . . ?
F4_19 C3_19 C1_19 107.0(10) . . ?
F9_19 C4_19 F7_19 108.2(10) . . ?
F9_19 C4_19 F8_19 112.0(12) . . ?
F7_19 C4_19 F8_19 104.6(12) . . ?
F9_19 C4_19 C1_19 111.6(10) . . ?
F7_19 C4_19 C1_19 111.9(9) . . ?
F8_19 C4_19 C1_19 108.4(11) . . ?
C1_22 O1_22 Al3 162(3) . . ?
O1_22 C1_22 C3_22 110.3(17) . . ?
O1_22 C1_22 C4_22 108.7(17) . . ?
C3_22 C1_22 C4_22 109.6(11) . . ?
O1_22 C1_22 C2_22 107.3(15) . . ?
C3_22 C1_22 C2_22 110.6(12) . . ?
C4_22 C1_22 C2_22 110.3(11) . . ?
F2_22 C2_22 F1_22 109.8(16) . . ?
F2_22 C2_22 F3_22 107.2(17) . . ?
F1_22 C2_22 F3_22 108.5(17) . . ?
F2_22 C2_22 C1_22 112.3(13) . . ?
F1_22 C2_22 C1_22 110.9(14) . . ?
F3_22 C2_22 C1_22 108.1(13) . . ?
F6_22 C3_22 F5_22 109.4(18) . . ?
F6_22 C3_22 F4_22 107.9(19) . . ?
F5_22 C3_22 F4_22 106.7(18) . . ?
F6_22 C3_22 C1_22 112.3(14) . . ?
F5_22 C3_22 C1_22 109.5(14) . . ?
F4_22 C3_22 C1_22 110.8(17) . . ?
F7_22 C4_22 F8_22 109.8(16) . . ?
F7_22 C4_22 F9_22 108.3(16) . . ?
F8_22 C4_22 F9_22 108.4(16) . . ?
F7_22 C4_22 C1_22 111.8(14) . . ?
F8_22 C4_22 C1_22 109.0(13) . . ?
F9_22 C4_22 C1_22 109.6(13) . . ?
C1_23 O1_23 Al4 142.1(9) . . ?
O1_23 C1_23 C3_23 121.4(11) . . ?
O1_23 C1_23 C2_23 111.5(11) . . ?
C3_23 C1_23 C2_23 106.4(9) . . ?
O1_23 C1_23 C4_23 101.6(9) . . ?
C3_23 C1_23 C4_23 106.1(9) . . ?
C2_23 C1_23 C4_23 109.3(9) . . ?
F3_23 C2_23 F1_23 103.8(11) . . ?
F3_23 C2_23 F2_23 109.8(11) . . ?
F1_23 C2_23 F2_23 108.9(11) . . ?
F3_23 C2_23 C1_23 112.0(10) . . ?
F1_23 C2_23 C1_23 108.8(10) . . ?
F2_23 C2_23 C1_23 113.1(11) . . ?
F4_23 C3_23 F5_23 107.0(11) . . ?
F4_23 C3_23 F6_23 106.7(14) . . ?
F5_23 C3_23 F6_23 104.6(11) . . ?
F4_23 C3_23 C1_23 111.3(10) . . ?
F5_23 C3_23 C1_23 114.3(11) . . ?
F6_23 C3_23 C1_23 112.4(13) . . ?
F8_23 C4_23 F7_23 110.0(11) . . ?
F8_23 C4_23 F9_23 106.4(12) . . ?
F7_23 C4_23 F9_23 108.2(11) . . ?
F8_23 C4_23 C1_23 113.6(11) . . ?
F7_23 C4_23 C1_23 110.9(10) . . ?
F9_23 C4_23 C1_23 107.4(10) . . ?
C1_25 O1_25 Al3 155.9(12) . . ?
O1_25 C1_25 C4_25 107.1(12) . . ?
O1_25 C1_25 C3_25 110.4(11) . . ?
C4_25 C1_25 C3_25 115.6(12) . . ?
O1_25 C1_25 C2_25 111.3(11) . . ?
C4_25 C1_25 C2_25 105.9(11) . . ?
C3_25 C1_25 C2_25 106.4(10) . . ?
F3_25 C2_25 F1_25 107.4(17) . . ?
F3_25 C2_25 F2_25 109.2(15) . . ?
F1_25 C2_25 F2_25 105.5(14) . . ?
F3_25 C2_25 C1_25 110.1(13) . . ?
F1_25 C2_25 C1_25 111.7(14) . . ?
F2_25 C2_25 C1_25 112.6(11) . . ?
F4_25 C3_25 F5_25 113.0(16) . . ?
F4_25 C3_25 F6_25 106.4(15) . . ?
F5_25 C3_25 F6_25 103.8(15) . . ?
F4_25 C3_25 C1_25 111.7(11) . . ?
F5_25 C3_25 C1_25 110.5(14) . . ?
F6_25 C3_25 C1_25 111.0(13) . . ?
F8_25 C4_25 F7_25 113.1(19) . . ?
F8_25 C4_25 F9_25 100.1(18) . . ?
F7_25 C4_25 F9_25 106.3(14) . . ?
F8_25 C4_25 C1_25 114.8(18) . . ?
F7_25 C4_25 C1_25 113.7(13) . . ?
F9_25 C4_25 C1_25 107.4(13) . . ?
C1_26 O1_26 Al2 151(2) . . ?
O1_26 C1_26 C4_26 108.6(17) . . ?
O1_26 C1_26 C3_26 106.0(15) . . ?
C4_26 C1_26 C3_26 114.5(12) . . ?
O1_26 C1_26 C2_26 111.1(17) . . ?
C4_26 C1_26 C2_26 108.2(12) . . ?
C3_26 C1_26 C2_26 108.4(11) . . ?
F3_26 C2_26 F1_26 112.4(19) . . ?
F3_26 C2_26 F2_26 105.4(17) . . ?
F1_26 C2_26 F2_26 106.8(18) . . ?
F3_26 C2_26 C1_26 111.4(14) . . ?
F1_26 C2_26 C1_26 111.2(17) . . ?
F2_26 C2_26 C1_26 109.4(15) . . ?
F5_26 C3_26 F4_26 107.5(18) . . ?
F5_26 C3_26 F6_26 108.3(19) . . ?
F4_26 C3_26 F6_26 109.8(14) . . ?
F5_26 C3_26 C1_26 113.4(17) . . ?
F4_26 C3_26 C1_26 111.3(13) . . ?
F6_26 C3_26 C1_26 106.5(13) . . ?
F8_26 C4_26 F7_26 113.6(16) . . ?
F8_26 C4_26 F9_26 102.6(17) . . ?
F7_26 C4_26 F9_26 102.2(16) . . ?
F8_26 C4_26 C1_26 117.6(15) . . ?
F7_26 C4_26 C1_26 110.6(14) . . ?
F9_26 C4_26 C1_26 108.7(14) . . ?
C1_27 O1_27 Al3 154.9(14) . . ?
O1_27 C1_27 C2_27 113.4(14) . . ?
O1_27 C1_27 C4_27 103.0(11) . . ?
C2_27 C1_27 C4_27 112.7(12) . . ?
O1_27 C1_27 C3_27 107.9(13) . . ?
C2_27 C1_27 C3_27 109.4(11) . . ?
C4_27 C1_27 C3_27 110.3(11) . . ?
F3_27 C2_27 F2_27 109.4(15) . . ?
F3_27 C2_27 F1_27 105.5(15) . . ?
F2_27 C2_27 F1_27 113.3(16) . . ?
F3_27 C2_27 C1_27 109.7(12) . . ?
F2_27 C2_27 C1_27 108.7(12) . . ?
F1_27 C2_27 C1_27 110.2(13) . . ?
F6_27 C3_27 F5_27 113.9(16) . . ?
F6_27 C3_27 F4_27 102.8(15) . . ?
F5_27 C3_27 F4_27 114.9(17) . . ?
F6_27 C3_27 C1_27 108.6(13) . . ?
F5_27 C3_27 C1_27 107.2(12) . . ?
F4_27 C3_27 C1_27 109.2(15) . . ?
F8_27 C4_27 F9_27 110.2(16) . . ?
F8_27 C4_27 F7_27 108.5(16) . . ?
F9_27 C4_27 F7_27 108.7(17) . . ?
F8_27 C4_27 C1_27 109.9(13) . . ?
F9_27 C4_27 C1_27 109.4(15) . . ?
F7_27 C4_27 C1_27 110.2(13) . . ?

####################################################################### 
# 
# 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_P2c_a
_database_code_depnum_ccdc_archive 'CCDC 1969779'
loop_
_audit_author_name
_audit_author_address
'Daniel Kratzert'
;Albert Ludwigs Universitaet Freiburg
Germany
;
_audit_update_record             
;
2019-12-03 deposited with the CCDC.	2020-01-13 downloaded from the CCDC.
;
_vrf_PLAT412_P2c_a               
;
PROBLEM: Short Intra XH3 .. XHn     H7C_18   ..H12B_18  .       1.79 Ang.  
RESPONSE: This is inherent to the structure as residual density around the
carbon atoms does not allow for finding distinct positions for the Hydrogen
atoms. The position of the Hydrogen Atoms is therefore somewhat arbitrary.
;
_audit_creation_method           'FinalCif by Daniel Kratzert, Freiburg 2019'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C60 H26 Al3 Ca F87 O9'
_chemical_formula_moiety         'C24 Al2 F55 O6, C24 H8 Al Ca F32 O3, C12 H18'
_chemical_formula_weight         2664.83
_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                   23.4290(15)
_cell_length_b                   18.9075(12)
_cell_length_c                   22.4874(14)
_cell_angle_alpha                90
_cell_angle_beta                 118.270(2)
_cell_angle_gamma                90
_cell_volume                     8773.4(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9702
_cell_measurement_theta_min      4.498
_cell_measurement_theta_max      54.149
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.017
_exptl_crystal_F_000             5200
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.28
_exptl_absorpt_coefficient_mu    0.340
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6991
_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      ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_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           0.6
_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            267897
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_av_R_equivalents  0.1172
_diffrn_reflns_theta_min         0.987
_diffrn_reflns_theta_max         27.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             21106
_reflns_number_gt                15633
_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_2018.1-0'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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)+(0.0895P)²+9.1408P] 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         21106
_refine_ls_number_parameters     2070
_refine_ls_number_restraints     30760
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0556
_refine_ls_wR_factor_ref         0.1664
_refine_ls_wR_factor_gt          0.1526
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      0.937
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.766
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.082
_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'
Ca Ca 0.2262 0.3064 '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
O1_11 O 0.7283(14) 0.7087(13) 0.6531(12) 0.047(5) Uani 0.282(8) 1 d D U P A 2
C1_11 C 0.7224(6) 0.6622(8) 0.6963(7) 0.039(3) Uani 0.282(8) 1 d D U P A 2
C2_11 C 0.7134(8) 0.5874(8) 0.6660(8) 0.043(4) Uani 0.282(8) 1 d D U P A 2
F1_11 F 0.7707(7) 0.5731(10) 0.6704(8) 0.070(3) Uani 0.282(8) 1 d D U P A 2
F2_11 F 0.6942(7) 0.5392(10) 0.6945(9) 0.055(3) Uani 0.282(8) 1 d D U P A 2
F3_11 F 0.6709(8) 0.5825(10) 0.6017(7) 0.084(4) Uani 0.282(8) 1 d D U P A 2
C3_11 C 0.6674(7) 0.6824(7) 0.7112(8) 0.055(3) Uani 0.282(8) 1 d D U P A 2
F4_11 F 0.6792(10) 0.7465(7) 0.7401(9) 0.097(4) Uani 0.282(8) 1 d D U P A 2
F5_11 F 0.6120(6) 0.6886(8) 0.6559(8) 0.071(3) Uani 0.282(8) 1 d D U P A 2
F6_11 F 0.6602(11) 0.6381(6) 0.7525(10) 0.105(6) Uani 0.282(8) 1 d D U P A 2
C4_11 C 0.7870(8) 0.6585(9) 0.7637(8) 0.079(4) Uani 0.282(8) 1 d D U P A 2
F7_11 F 0.7987(13) 0.7198(10) 0.7932(10) 0.133(6) Uani 0.282(8) 1 d D U P A 2
F8_11 F 0.7857(8) 0.6061(9) 0.8015(6) 0.119(6) Uani 0.282(8) 1 d D U P A 2
F9_11 F 0.8326(6) 0.6431(10) 0.7480(8) 0.105(4) Uani 0.282(8) 1 d D U P A 2
C1_18 C 0.74214(14) 0.79405(14) 0.43383(14) 0.0279(6) Uani 1 1 d D U . . .
C2_18 C 0.79756(13) 0.75160(14) 0.45377(13) 0.0262(5) Uani 1 1 d D U . . .
C3_18 C 0.79074(12) 0.68006(14) 0.43589(13) 0.0240(5) Uani 1 1 d D U . . .
C4_18 C 0.72885(13) 0.65006(14) 0.39713(13) 0.0262(5) Uani 1 1 d D U . . .
C5_18 C 0.67362(13) 0.69362(17) 0.37571(14) 0.0307(6) Uani 1 1 d D U . . .
C6_18 C 0.68029(14) 0.76479(16) 0.39479(14) 0.0319(6) Uani 1 1 d D U . . .
C7_18 C 0.7497(2) 0.87196(16) 0.45262(19) 0.0475(9) Uani 1 1 d D U . . .
H7A_18 H 0.757123 0.898920 0.419669 0.071 Uiso 1 1 calc R U . . .
H7B_18 H 0.786747 0.878161 0.497698 0.071 Uiso 1 1 calc R U . . .
H7C_18 H 0.710250 0.889045 0.452626 0.071 Uiso 1 1 calc R U . . .
C8_18 C 0.86450(16) 0.7839(2) 0.49073(17) 0.0437(8) Uani 1 1 d D U . . .
H8A_18 H 0.891959 0.764360 0.472756 0.066 Uiso 1 1 calc R U . . .
H8B_18 H 0.883559 0.772991 0.538985 0.066 Uiso 1 1 calc R U . . .
H8C_18 H 0.861336 0.835315 0.484399 0.066 Uiso 1 1 calc R U . . .
C9_18 C 0.85067(15) 0.63528(19) 0.45562(17) 0.0409(7) Uani 1 1 d D U . . .
H9A_18 H 0.839015 0.585100 0.452074 0.061 Uiso 1 1 calc R U . . .
H9B_18 H 0.882866 0.646129 0.502217 0.061 Uiso 1 1 calc R U . . .
H9C_18 H 0.868904 0.645633 0.425325 0.061 Uiso 1 1 calc R U . . .
C10_18 C 0.72190(19) 0.57297(17) 0.37610(18) 0.0424(8) Uani 1 1 d D U . . .
H10A_18 H 0.724407 0.568721 0.333966 0.064 Uiso 1 1 calc R U . . .
H10B_18 H 0.679947 0.555037 0.369192 0.064 Uiso 1 1 calc R U . . .
H10C_18 H 0.756843 0.545350 0.411556 0.064 Uiso 1 1 calc R U . . .
C11_18 C 0.60680(15) 0.6654(3) 0.32872(17) 0.0529(10) Uani 1 1 d D U . . .
H11A_18 H 0.590605 0.687708 0.284307 0.079 Uiso 1 1 calc R U . . .
H11B_18 H 0.577414 0.676103 0.347245 0.079 Uiso 1 1 calc R U . . .
H11C_18 H 0.609068 0.614065 0.324135 0.079 Uiso 1 1 calc R U . . .
C12_18 C 0.6209(2) 0.8114(3) 0.3703(2) 0.0665(12) Uani 1 1 d D U . . .
H12A_18 H 0.606848 0.825559 0.323473 0.100 Uiso 1 1 calc R U . . .
H12B_18 H 0.631399 0.853596 0.398845 0.100 Uiso 1 1 calc R U . . .
H12C_18 H 0.585962 0.785147 0.372687 0.100 Uiso 1 1 calc R U . . .
C1_17 C 0.57126(13) 0.64639(14) 0.46613(14) 0.0273(5) Uani 1 1 d D U . . .
C2_17 C 0.59460(13) 0.58246(15) 0.45858(15) 0.0298(6) Uani 1 1 d D U . . .
C3_17 C 0.55533(15) 0.52459(16) 0.43230(17) 0.0370(7) Uani 1 1 d D U . . .
H3_17 H 0.571879 0.480726 0.426541 0.044 Uiso 1 1 calc R U . . .
C4_17 C 0.49022(15) 0.53288(18) 0.41443(16) 0.0381(7) Uani 1 1 d D U . . .
H4_17 H 0.461548 0.493841 0.396426 0.046 Uiso 1 1 calc R U . . .
C5_17 C 0.46661(14) 0.59729(18) 0.42251(16) 0.0379(7) Uani 1 1 d D U . . .
H5_17 H 0.421962 0.601786 0.410056 0.045 Uiso 1 1 calc R U . . .
C6_17 C 0.50732(13) 0.65549(17) 0.44861(15) 0.0322(6) Uani 1 1 d D U . . .
H6_17 H 0.491313 0.699854 0.454050 0.039 Uiso 1 1 calc R U . . .
F1_17 F 0.61555(8) 0.70063(8) 0.49184(9) 0.0338(4) Uani 1 1 d D U . . .
F2_17 F 0.65995(8) 0.57949(9) 0.47833(10) 0.0361(4) Uani 1 1 d D U . . .
C1_16 C 0.87975(13) 0.62880(14) 0.63161(13) 0.0261(5) Uani 1 1 d D U . . .
C2_16 C 0.85170(12) 0.56631(14) 0.60096(13) 0.0246(5) Uani 1 1 d D U . . .
C3_16 C 0.88350(14) 0.50299(15) 0.62158(14) 0.0297(6) Uani 1 1 d D U . . .
H3_16 H 0.863540 0.459806 0.600296 0.036 Uiso 1 1 calc R U . . .
C4_16 C 0.94600(14) 0.50465(16) 0.67477(15) 0.0323(6) Uani 1 1 d D U . . .
H4_16 H 0.969440 0.461692 0.690471 0.039 Uiso 1 1 calc R U . . .
C5_16 C 0.97478(14) 0.56730(17) 0.70532(15) 0.0335(6) Uani 1 1 d D U . . .
H5_16 H 1.017870 0.566815 0.741466 0.040 Uiso 1 1 calc R U . . .
C6_16 C 0.94200(13) 0.63153(16) 0.68431(14) 0.0311(6) Uani 1 1 d D U . . .
H6_16 H 0.961611 0.674961 0.705268 0.037 Uiso 1 1 calc R U . . .
F1_16 F 0.84255(8) 0.68889(8) 0.60703(9) 0.0329(4) Uani 1 1 d D U . . .
F2_16 F 0.78933(8) 0.57044(8) 0.54842(8) 0.0290(3) Uani 1 1 d D U . . .
O1_14 O 0.6427(13) 0.2214(13) 0.8066(13) 0.028(5) Uani 0.136(3) 1 d D U P B 2
C1_14 C 0.6370(7) 0.1731(8) 0.7598(7) 0.036(4) Uani 0.136(3) 1 d D U P B 2
C2_14 C 0.6184(8) 0.2084(8) 0.6903(8) 0.060(3) Uani 0.136(3) 1 d D U P B 2
F1_14 F 0.5538(8) 0.2206(10) 0.6648(9) 0.0541(7) Uani 0.136(3) 1 d D U P B 2
F2_14 F 0.6399(11) 0.1627(8) 0.6578(8) 0.070(5) Uani 0.136(3) 1 d D U P B 2
F3_14 F 0.6570(9) 0.2639(7) 0.6989(7) 0.051(4) Uani 0.136(3) 1 d D U P B 2
C3_14 C 0.7003(8) 0.1301(9) 0.7842(9) 0.053(4) Uani 0.136(3) 1 d D U P B 2
F4_14 F 0.7248(14) 0.1217(17) 0.8507(10) 0.046(5) Uani 0.136(3) 1 d D U P B 2
F5_14 F 0.7431(10) 0.1683(13) 0.7737(13) 0.064(4) Uani 0.136(3) 1 d D U P B 2
F6_14 F 0.6910(16) 0.0686(10) 0.7531(16) 0.041(5) Uani 0.136(3) 1 d D U P B 2
C4_14 C 0.5805(7) 0.1213(8) 0.7478(8) 0.052(4) Uani 0.136(3) 1 d D U P B 2
F7_14 F 0.6019(11) 0.0741(13) 0.7962(13) 0.058(5) Uani 0.136(3) 1 d D U P B 2
F8_14 F 0.5570(8) 0.0930(11) 0.6864(9) 0.069(5) Uani 0.136(3) 1 d D U P B 2
F9_14 F 0.5329(6) 0.1597(8) 0.7462(8) 0.041(3) Uani 0.136(3) 1 d D U P B 2
O1_13 O 0.8494(8) 0.3298(10) 0.8528(9) 0.0324(6) Uani 0.129(3) 1 d D U P C 2
C1_13 C 0.8800(8) 0.3610(8) 0.8210(8) 0.045(4) Uani 0.129(3) 1 d D U P C 2
C2_13 C 0.8470(9) 0.3372(11) 0.7465(8) 0.066(5) Uani 0.129(3) 1 d D U P C 2
F1_13 F 0.7896(11) 0.3678(17) 0.7108(14) 0.074(5) Uani 0.129(3) 1 d D U P C 2
F2_13 F 0.8793(13) 0.3555(16) 0.7138(14) 0.072(4) Uani 0.129(3) 1 d D U P C 2
F3_13 F 0.8333(14) 0.2692(11) 0.7403(12) 0.066(5) Uani 0.129(3) 1 d D U P C 2
C3_13 C 0.9537(8) 0.3460(10) 0.8557(9) 0.052(4) Uani 0.129(3) 1 d D U P C 2
F4_13 F 0.9775(10) 0.3370(16) 0.9222(9) 0.061(4) Uani 0.129(3) 1 d D U P C 2
F5_13 F 0.9668(11) 0.2871(10) 0.8317(12) 0.086(5) Uani 0.129(3) 1 d D U P C 2
F6_13 F 0.9898(13) 0.3966(14) 0.8494(15) 0.064(5) Uani 0.129(3) 1 d D U P C 2
C4_13 C 0.8708(9) 0.4420(8) 0.8249(9) 0.061(4) Uani 0.129(3) 1 d D U P C 2
F7_13 F 0.9091(10) 0.4638(10) 0.8868(9) 0.069(4) Uani 0.129(3) 1 d D U P C 2
F8_13 F 0.8847(14) 0.4753(14) 0.7815(12) 0.078(5) Uani 0.129(3) 1 d D U P C 2
F9_13 F 0.8116(10) 0.4599(13) 0.8116(15) 0.066(5) Uani 0.129(3) 1 d D U P C 2
O1_12 O 0.6621(10) 0.8460(14) 0.6241(14) 0.042(6) Uani 0.144(3) 1 d D U P A 2
C1_12 C 0.6047(8) 0.8796(8) 0.5890(7) 0.033(4) Uani 0.144(3) 1 d D U P A 2
C2_12 C 0.5957(8) 0.9025(9) 0.5192(7) 0.054(4) Uani 0.144(3) 1 d D U P A 2
F1_12 F 0.5849(10) 0.8499(11) 0.4782(9) 0.080(4) Uani 0.144(3) 1 d D U P A 2
F2_12 F 0.5477(10) 0.9486(10) 0.4884(8) 0.088(7) Uani 0.144(3) 1 d D U P A 2
F3_12 F 0.6531(11) 0.9263(18) 0.5270(16) 0.085(5) Uani 0.144(3) 1 d D U P A 2
C3_12 C 0.6050(8) 0.9494(8) 0.6265(8) 0.057(4) Uani 0.144(3) 1 d D U P A 2
F4_12 F 0.6236(11) 0.9352(10) 0.6909(8) 0.062(4) Uani 0.144(3) 1 d D U P A 2
F5_12 F 0.6462(10) 0.9945(9) 0.6200(11) 0.076(4) Uani 0.144(3) 1 d D U P A 2
F6_12 F 0.5445(8) 0.9742(9) 0.6017(9) 0.050(3) Uani 0.144(3) 1 d D U P A 2
C4_12 C 0.5460(7) 0.8344(8) 0.5808(9) 0.055(4) Uani 0.144(3) 1 d D U P A 2
F7_12 F 0.5459(11) 0.8295(10) 0.6391(10) 0.063(4) Uani 0.144(3) 1 d D U P A 2
F8_12 F 0.4915(7) 0.8620(11) 0.5323(10) 0.088(6) Uani 0.144(3) 1 d D U P A 2
F9_12 F 0.5483(8) 0.7703(7) 0.5590(9) 0.054(3) Uani 0.144(3) 1 d D U P A 2
O1_10 O 0.8934(12) 0.3298(10) 0.9882(9) 0.047(4) Uani 0.328(5) 1 d D U P C 2
C1_10 C 0.8955(5) 0.3708(6) 1.0387(6) 0.042(3) Uani 0.328(5) 1 d D U P C 2
C2_10 C 0.9545(6) 0.4211(6) 1.0646(6) 0.065(3) Uani 0.328(5) 1 d D U P C 2
F1_10 F 0.9435(7) 0.4764(7) 1.0253(6) 0.085(3) Uani 0.328(5) 1 d D U P C 2
F2_10 F 0.9688(7) 0.4463(9) 1.1255(7) 0.069(4) Uani 0.328(5) 1 d D U P C 2
F3_10 F 1.0063(9) 0.3879(13) 1.0687(12) 0.077(4) Uani 0.328(5) 1 d D U P C 2
C3_10 C 0.9034(5) 0.3203(5) 1.0960(5) 0.055(2) Uani 0.328(5) 1 d D U P C 2
F4_10 F 0.8632(9) 0.2665(8) 1.0742(10) 0.072(4) Uani 0.328(5) 1 d D U P C 2
F5_10 F 0.9629(4) 0.2950(6) 1.1296(5) 0.074(3) Uani 0.328(5) 1 d D U P C 2
F6_10 F 0.8896(8) 0.3528(8) 1.1404(6) 0.069(3) Uani 0.328(5) 1 d D U P C 2
C4_10 C 0.8313(5) 0.4131(5) 1.0143(5) 0.055(3) Uani 0.328(5) 1 d D U P C 2
F7_10 F 0.7838(7) 0.3706(11) 1.0096(13) 0.068(3) Uani 0.328(5) 1 d D U P C 2
F8_10 F 0.8376(5) 0.4653(5) 1.0561(5) 0.075(3) Uani 0.328(5) 1 d D U P C 2
F9_10 F 0.8135(8) 0.4393(10) 0.9537(7) 0.070(4) Uani 0.328(5) 1 d D U P C 2
O1_9 O 0.78639(10) 0.84656(12) 0.69492(10) 0.0371(5) Uani 1 1 d D U . . .
C1_9 C 0.84576(13) 0.87657(16) 0.72294(14) 0.0316(6) Uani 1 1 d D U . . .
C2_9 C 0.89789(16) 0.8215(2) 0.76711(18) 0.0489(9) Uani 1 1 d D U . . .
F1_9 F 0.89649(12) 0.81046(12) 0.82462(10) 0.0593(6) Uani 1 1 d D U . . .
F2_9 F 0.95719(10) 0.84200(16) 0.78131(14) 0.0743(8) Uani 1 1 d D U . . .
F3_9 F 0.88533(12) 0.75981(13) 0.73487(13) 0.0688(7) Uani 1 1 d D U . . .
C3_9 C 0.86132(18) 0.9051(2) 0.66744(18) 0.0539(10) Uani 1 1 d D U . . .
F4_9 F 0.80917(13) 0.93670(16) 0.61893(11) 0.0733(8) Uani 1 1 d D U . . .
F5_9 F 0.87670(12) 0.85301(17) 0.63884(13) 0.0791(9) Uani 1 1 d D U . . .
F6_9 F 0.91045(12) 0.95044(16) 0.69177(12) 0.0734(8) Uani 1 1 d D U . . .
C4_9 C 0.84736(16) 0.93915(17) 0.76799(17) 0.0401(7) Uani 1 1 d D U . . .
F7_9 F 0.81767(13) 0.99596(12) 0.73114(13) 0.0657(6) Uani 1 1 d D U . . .
F8_9 F 0.90707(10) 0.95847(11) 0.81175(10) 0.0488(5) Uani 1 1 d D U . . .
F9_9 F 0.81717(11) 0.92192(12) 0.80290(11) 0.0563(6) Uani 1 1 d D U . . .
O1_8 O 0.64963(16) 0.8334(2) 0.6105(2) 0.0274(8) Uani 0.856(3) 1 d D U P A 1
C1_8 C 0.60991(18) 0.8912(2) 0.59086(19) 0.0283(8) Uani 0.856(3) 1 d D U P A 1
C2_8 C 0.5482(2) 0.8712(2) 0.5259(2) 0.0512(11) Uani 0.856(3) 1 d D U P A 1
F1_8 F 0.55898(19) 0.8684(2) 0.47395(16) 0.0824(11) Uani 0.856(3) 1 d D U P A 1
F2_8 F 0.49929(14) 0.91507(18) 0.51181(18) 0.0802(11) Uani 0.856(3) 1 d D U P A
1
F3_8 F 0.52786(13) 0.80655(17) 0.52966(18) 0.0696(10) Uani 0.856(3) 1 d D U P A
1
C3_8 C 0.59062(19) 0.90741(19) 0.6467(2) 0.0419(9) Uani 0.856(3) 1 d D U P A 1
F4_8 F 0.64442(18) 0.90579(18) 0.70716(14) 0.0595(9) Uani 0.856(3) 1 d D U P A
1
F5_8 F 0.55084(18) 0.85794(15) 0.64818(19) 0.0559(8) Uani 0.856(3) 1 d D U P A
1
F6_8 F 0.56230(17) 0.96913(16) 0.6388(2) 0.0607(9) Uani 0.856(3) 1 d D U P A 1
C4_8 C 0.64335(19) 0.9569(2) 0.5802(2) 0.0419(9) Uani 0.856(3) 1 d D U P A 1
F7_8 F 0.68453(13) 0.98548(13) 0.63830(16) 0.0524(7) Uani 0.856(3) 1 d D U P A
1
F8_8 F 0.60076(15) 1.00587(15) 0.54291(17) 0.0694(9) Uani 0.856(3) 1 d D U P A
1
F9_8 F 0.6760(2) 0.9368(2) 0.5481(2) 0.0731(12) Uani 0.856(3) 1 d D U P A 1
O1_7 O 0.7200(5) 0.7081(4) 0.6456(4) 0.0235(11) Uani 0.718(8) 1 d D U P A 1
C1_7 C 0.7078(3) 0.6642(3) 0.6874(3) 0.0301(11) Uani 0.718(8) 1 d D U P A 1
C2_7 C 0.6387(4) 0.6774(3) 0.6796(4) 0.0535(18) Uani 0.718(8) 1 d D U P A 1
F1_7 F 0.6392(4) 0.7367(2) 0.7119(4) 0.089(2) Uani 0.718(8) 1 d D U P A 1
F2_7 F 0.6190(3) 0.6253(2) 0.7032(4) 0.0785(17) Uani 0.718(8) 1 d D U P A 1
F3_7 F 0.5961(2) 0.6887(2) 0.6153(3) 0.0716(14) Uani 0.718(8) 1 d D U P A 1
C3_7 C 0.7077(3) 0.5877(3) 0.6633(3) 0.0327(14) Uani 0.718(8) 1 d D U P A 1
F4_7 F 0.7523(3) 0.5791(3) 0.6433(3) 0.0590(15) Uani 0.718(8) 1 d D U P A 1
F5_7 F 0.6517(2) 0.5748(3) 0.6087(2) 0.0533(11) Uani 0.718(8) 1 d D U P A 1
F6_7 F 0.7181(2) 0.5392(3) 0.7097(3) 0.0409(11) Uani 0.718(8) 1 d D U P A 1
C4_7 C 0.7593(4) 0.6730(3) 0.7609(3) 0.069(2) Uani 0.718(8) 1 d D U P A 1
F7_7 F 0.8160(3) 0.6470(3) 0.7722(3) 0.096(2) Uani 0.718(8) 1 d D U P A 1
F8_7 F 0.7417(4) 0.6408(3) 0.8029(2) 0.106(3) Uani 0.718(8) 1 d D U P A 1
F9_7 F 0.7676(5) 0.7406(3) 0.7780(3) 0.109(3) Uani 0.718(8) 1 d D U P A 1
O1_6 O 0.86436(13) 0.30380(14) 0.84474(12) 0.0324(6) Uani 0.871(3) 1 d D U P C
1
C1_6 C 0.88506(18) 0.34861(19) 0.81145(18) 0.0318(7) Uani 0.871(3) 1 d D U P C
1
C2_6 C 0.89304(19) 0.3038(2) 0.75799(19) 0.0408(8) Uani 0.871(3) 1 d D U P C 1
F1_6 F 0.94737(13) 0.26601(14) 0.78670(15) 0.0551(7) Uani 0.871(3) 1 d D U P C
1
F2_6 F 0.89724(18) 0.3443(2) 0.71138(19) 0.0572(8) Uani 0.871(3) 1 d D U P C 1
F3_6 F 0.84584(17) 0.25926(17) 0.72681(16) 0.0525(8) Uani 0.871(3) 1 d D U P C
1
C3_6 C 0.8341(2) 0.4078(2) 0.7750(2) 0.0474(10) Uani 0.871(3) 1 d D U P C 1
F4_6 F 0.81289(17) 0.43202(19) 0.8164(2) 0.0612(10) Uani 0.871(3) 1 d D U P C 1
F5_6 F 0.78280(18) 0.3821(3) 0.72165(19) 0.0655(10) Uani 0.871(3) 1 d D U P C 1
F6_6 F 0.85798(18) 0.46104(17) 0.75529(18) 0.0656(10) Uani 0.871(3) 1 d D U P C
1
C4_6 C 0.95015(19) 0.3830(2) 0.8607(2) 0.0423(9) Uani 0.871(3) 1 d D U P C 1
F7_6 F 0.94219(14) 0.43592(13) 0.89476(14) 0.0508(6) Uani 0.871(3) 1 d D U P C
1
F8_6 F 0.9813(2) 0.4084(2) 0.8276(2) 0.0609(10) Uani 0.871(3) 1 d D U P C 1
F9_6 F 0.98911(14) 0.3370(2) 0.90585(16) 0.0538(8) Uani 0.871(3) 1 d D U P C 1
O1_5 O 0.87471(9) 0.19395(10) 0.93260(10) 0.0310(4) Uani 1 1 d D U . . .
C1_5 C 0.91651(11) 0.13937(13) 0.95272(13) 0.0224(5) Uani 1 1 d D U . . .
C2_5 C 0.96937(13) 0.15057(15) 1.02704(14) 0.0295(6) Uani 1 1 d D U . . .
F1_5 F 0.94346(9) 0.14550(12) 1.06853(9) 0.0436(5) Uani 1 1 d D U . . .
F2_5 F 1.01731(8) 0.10367(9) 1.04723(9) 0.0362(4) Uani 1 1 d D U . . .
F3_5 F 0.99547(9) 0.21420(10) 1.03487(9) 0.0404(4) Uani 1 1 d D U . . .
C3_5 C 0.94901(13) 0.13028(16) 0.90684(14) 0.0309(6) Uani 1 1 d D U . . .
F4_5 F 0.90566(9) 0.13449(11) 0.84234(8) 0.0399(4) Uani 1 1 d D U . . .
F5_5 F 0.99200(9) 0.18266(12) 0.91947(10) 0.0461(5) Uani 1 1 d D U . . .
F6_5 F 0.97984(10) 0.06903(11) 0.91717(10) 0.0458(5) Uani 1 1 d D U . . .
C4_5 C 0.87759(13) 0.07121(15) 0.94813(15) 0.0310(6) Uani 1 1 d D U . . .
F7_5 F 0.84254(8) 0.05058(9) 0.88475(9) 0.0367(4) Uani 1 1 d D U . . .
F8_5 F 0.91659(9) 0.01799(10) 0.98334(12) 0.0507(5) Uani 1 1 d D U . . .
F9_5 F 0.83710(9) 0.08143(11) 0.97305(9) 0.0432(4) Uani 1 1 d D U . . .
O1_4 O 0.8972(6) 0.3403(5) 0.9781(4) 0.0293(12) Uani 0.672(5) 1 d D U P C 1
C1_4 C 0.9032(3) 0.3784(3) 1.0317(3) 0.0321(12) Uani 0.672(5) 1 d D U P C 1
C2_4 C 0.8820(3) 0.4556(3) 1.0071(2) 0.0440(12) Uani 0.672(5) 1 d D U P C 1
F1_4 F 0.9269(3) 0.4899(2) 0.9994(2) 0.0565(12) Uani 0.672(5) 1 d D U P C 1
F2_4 F 0.8698(2) 0.4927(2) 1.05056(18) 0.0582(10) Uani 0.672(5) 1 d D U P C 1
F3_4 F 0.8293(3) 0.4567(4) 0.9485(3) 0.0582(16) Uani 0.672(5) 1 d D U P C 1
C3_4 C 0.8593(3) 0.3484(3) 1.0603(3) 0.0451(12) Uani 0.672(5) 1 d D U P C 1
F4_4 F 0.8633(4) 0.2780(4) 1.0616(4) 0.0580(15) Uani 0.672(5) 1 d D U P C 1
F5_4 F 0.7971(3) 0.3646(6) 1.0190(5) 0.0620(17) Uani 0.672(5) 1 d D U P C 1
F6_4 F 0.8749(3) 0.3728(4) 1.1212(3) 0.0576(15) Uani 0.672(5) 1 d D U P C 1
C4_4 C 0.9746(2) 0.3782(3) 1.0880(2) 0.0402(11) Uani 0.672(5) 1 d D U P C 1
F7_4 F 0.9884(2) 0.3187(2) 1.1232(2) 0.0587(11) Uani 0.672(5) 1 d D U P C 1
F8_4 F 0.9879(3) 0.4311(4) 1.1315(3) 0.0490(13) Uani 0.672(5) 1 d D U P C 1
F9_4 F 1.0144(4) 0.3827(6) 1.0611(6) 0.0597(14) Uani 0.672(5) 1 d D U P C 1
O1_3 O 0.65471(19) 0.22691(19) 0.79899(18) 0.0220(8) Uani 0.864(3) 1 d D U P B
1
C1_3 C 0.65453(16) 0.17539(17) 0.75658(16) 0.0233(6) Uani 0.864(3) 1 d D U P B
1
C2_3 C 0.66954(14) 0.10210(15) 0.79178(15) 0.0239(6) Uani 0.864(3) 1 d D U P B
1
F1_3 F 0.61951(16) 0.07441(19) 0.7949(2) 0.0443(7) Uani 0.864(3) 1 d D U P B 1
F2_3 F 0.6887(2) 0.05479(15) 0.7613(2) 0.0342(8) Uani 0.864(3) 1 d D U P B 1
F3_3 F 0.7161(2) 0.1076(2) 0.85502(15) 0.0345(8) Uani 0.864(3) 1 d D U P B 1
C3_3 C 0.7070(2) 0.19266(17) 0.73459(18) 0.0348(8) Uani 0.864(3) 1 d D U P B 1
F4_3 F 0.70562(16) 0.26038(11) 0.72017(14) 0.0484(7) Uani 0.864(3) 1 d D U P B
1
F5_3 F 0.76582(12) 0.17824(16) 0.78452(15) 0.0430(6) Uani 0.864(3) 1 d D U P B
1
F6_3 F 0.69793(15) 0.15553(12) 0.68015(11) 0.0476(6) Uani 0.864(3) 1 d D U P B
1
C4_3 C 0.58640(17) 0.17396(18) 0.69448(18) 0.0401(9) Uani 0.864(3) 1 d D U P B
1
F7_3 F 0.57942(15) 0.23006(14) 0.65437(12) 0.0541(7) Uani 0.864(3) 1 d D U P B
1
F8_3 F 0.57659(14) 0.11579(13) 0.65740(13) 0.0574(8) Uani 0.864(3) 1 d D U P B
1
F9_3 F 0.54111(11) 0.17713(14) 0.71248(15) 0.0526(7) Uani 0.864(3) 1 d D U P B
1
O1_2 O 0.66683(9) 0.35527(10) 0.86640(10) 0.0293(4) Uani 1 1 d D U . . .
C1_2 C 0.62531(12) 0.40760(13) 0.83305(14) 0.0238(5) Uani 1 1 d D U . . .
C2_2 C 0.55782(13) 0.37811(14) 0.78188(15) 0.0303(6) Uani 1 1 d D U . . .
F1_2 F 0.55766(9) 0.35494(10) 0.72570(9) 0.0385(4) Uani 1 1 d D U . . .
F2_2 F 0.51125(9) 0.42627(10) 0.76415(12) 0.0544(6) Uani 1 1 d D U . . .
F3_2 F 0.54200(8) 0.32341(9) 0.80771(10) 0.0360(4) Uani 1 1 d D U . . .
C3_2 C 0.61831(15) 0.45474(15) 0.88603(17) 0.0370(7) Uani 1 1 d D U . . .
F4_2 F 0.67563(9) 0.46762(10) 0.93803(10) 0.0419(4) Uani 1 1 d D U . . .
F5_2 F 0.58187(11) 0.42217(11) 0.90806(12) 0.0540(6) Uani 1 1 d D U . . .
F6_2 F 0.59075(11) 0.51670(10) 0.86053(14) 0.0611(6) Uani 1 1 d D U . . .
C4_2 C 0.65251(16) 0.45214(18) 0.79397(17) 0.0420(7) Uani 1 1 d D U . . .
F7_2 F 0.70148(10) 0.49245(11) 0.83566(11) 0.0488(5) Uani 1 1 d D U . . .
F8_2 F 0.60755(13) 0.49460(13) 0.74869(12) 0.0721(8) Uani 1 1 d D U . . .
F9_2 F 0.67407(12) 0.40960(14) 0.76199(12) 0.0629(7) Uani 1 1 d D U . . .
O1_1 O 0.70030(10) 0.22895(11) 0.94412(10) 0.0323(4) Uani 1 1 d D U . . .
C1_1 C 0.67284(14) 0.20441(15) 0.98133(14) 0.0302(6) Uani 1 1 d D U . . .
C2_1 C 0.68246(19) 0.25833(19) 1.03751(18) 0.0467(8) Uani 1 1 d D U . . .
F1_1 F 0.74317(12) 0.25794(14) 1.08673(11) 0.0622(6) Uani 1 1 d D U . . .
F2_1 F 0.64367(13) 0.24306(14) 1.06417(12) 0.0640(7) Uani 1 1 d D U . . .
F3_1 F 0.66950(13) 0.32293(11) 1.01271(13) 0.0638(6) Uani 1 1 d D U . . .
C3_1 C 0.59899(16) 0.19075(17) 0.93653(17) 0.0399(7) Uani 1 1 d D U . . .
F4_1 F 0.58756(11) 0.16069(14) 0.87907(11) 0.0611(6) Uani 1 1 d D U . . .
F5_1 F 0.56639(11) 0.25099(12) 0.92215(14) 0.0625(6) Uani 1 1 d D U . . .
F6_1 F 0.57404(10) 0.14861(10) 0.96592(11) 0.0466(5) Uani 1 1 d D U . . .
C4_1 C 0.70703(17) 0.13411(17) 1.01442(18) 0.0418(7) Uani 1 1 d D U . . .
F7_1 F 0.68810(12) 0.08247(10) 0.96838(13) 0.0575(6) Uani 1 1 d D U . . .
F8_1 F 0.69369(12) 0.11264(13) 1.06269(12) 0.0620(6) Uani 1 1 d D U . . .
F9_1 F 0.77062(11) 0.14051(13) 1.04089(12) 0.0593(6) Uani 1 1 d D U . . .
Ca01 Ca 0.73043(3) 0.68535(3) 0.51792(3) 0.02299(12) Uani 1 1 d . . . . .
Al2 Al 0.85818(4) 0.28142(4) 0.91532(4) 0.02037(15) Uani 1 1 d . . . . .
Al3 Al 0.72467(4) 0.79976(4) 0.63437(4) 0.01955(15) Uani 1 1 d . . . . .
Al1 Al 0.69334(4) 0.27090(4) 0.87396(4) 0.01880(15) Uani 1 1 d . . . . .
F1 F 0.77484(7) 0.28078(8) 0.89225(8) 0.0251(3) Uani 1 1 d . . . . .
F2 F 0.73541(8) 0.78830(8) 0.56476(8) 0.0265(3) Uani 1 1 d . . . . .


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
O1_11 C1_11 1.364(13) . ?
O1_11 Al3 1.76(2) . ?
O1_11 Ca01 3.10(2) . ?
C1_11 C3_11 1.525(11) . ?
C1_11 C2_11 1.542(12) . ?
C1_11 C4_11 1.556(12) . ?
C2_11 F2_11 1.309(13) . ?
C2_11 F3_11 1.313(13) . ?
C2_11 F1_11 1.326(13) . ?
C3_11 F5_11 1.310(12) . ?
C3_11 F6_11 1.319(11) . ?
C3_11 F4_11 1.341(12) . ?
C4_11 F7_11 1.298(13) . ?
C4_11 F9_11 1.307(13) . ?
C4_11 F8_11 1.314(13) . ?
C1_18 C6_18 1.404(4) . ?
C1_18 C2_18 1.407(4) . ?
C1_18 C7_18 1.520(4) . ?
C1_18 Ca01 2.893(3) . ?
C2_18 C3_18 1.398(4) . ?
C2_18 C8_18 1.513(4) . ?
C2_18 Ca01 2.876(3) . ?
C3_18 C4_18 1.410(4) . ?
C3_18 C9_18 1.515(4) . ?
C3_18 Ca01 2.807(2) . ?
C4_18 C5_18 1.412(4) . ?
C4_18 C10_18 1.517(4) . ?
C4_18 Ca01 2.780(3) . ?
C5_18 C6_18 1.399(4) . ?
C5_18 C11_18 1.512(4) . ?
C5_18 Ca01 2.827(3) . ?
C6_18 C12_18 1.513(4) . ?
C6_18 Ca01 2.867(3) . ?
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 . ?
C11_18 H11A_18 0.9800 . ?
C11_18 H11B_18 0.9800 . ?
C11_18 H11C_18 0.9800 . ?
C12_18 H12A_18 0.9800 . ?
C12_18 H12B_18 0.9800 . ?
C12_18 H12C_18 0.9800 . ?
C1_17 C6_17 1.367(4) . ?
C1_17 C2_17 1.370(4) . ?
C1_17 F1_17 1.376(3) . ?
C2_17 C3_17 1.370(4) . ?
C2_17 F2_17 1.379(3) . ?
C3_17 C4_17 1.390(4) . ?
C3_17 H3_17 0.9500 . ?
C4_17 C5_17 1.385(5) . ?
C4_17 H4_17 0.9500 . ?
C5_17 C6_17 1.391(4) . ?
C5_17 H5_17 0.9500 . ?
C6_17 H6_17 0.9500 . ?
F1_17 Ca01 2.4852(17) . ?
F2_17 Ca01 2.4764(18) . ?
C1_16 C2_16 1.369(4) . ?
C1_16 C6_16 1.377(4) . ?
C1_16 F1_16 1.378(3) . ?
C2_16 C3_16 1.370(4) . ?
C2_16 F2_16 1.379(3) . ?
C3_16 C4_16 1.384(4) . ?
C3_16 H3_16 0.9500 . ?
C4_16 C5_16 1.375(4) . ?
C4_16 H4_16 0.9500 . ?
C5_16 C6_16 1.394(4) . ?
C5_16 H5_16 0.9500 . ?
C6_16 H6_16 0.9500 . ?
F1_16 Ca01 2.4360(17) . ?
F2_16 Ca01 2.4898(16) . ?
O1_14 C1_14 1.353(13) . ?
O1_14 Al1 1.69(2) . ?
C1_14 C3_14 1.546(12) . ?
C1_14 C2_14 1.560(12) . ?
C1_14 C4_14 1.565(12) . ?
C2_14 F3_14 1.339(13) . ?
C2_14 F1_14 1.362(13) . ?
C2_14 F2_14 1.370(13) . ?
C3_14 F6_14 1.320(13) . ?
C3_14 F4_14 1.335(13) . ?
C3_14 F5_14 1.344(13) . ?
C4_14 F7_14 1.311(13) . ?
C4_14 F9_14 1.316(12) . ?
C4_14 F8_14 1.332(13) . ?
O1_13 C1_13 1.364(13) . ?
O1_13 Al2 1.607(15) . ?
C1_13 C2_13 1.542(12) . ?
C1_13 C3_13 1.548(12) . ?
C1_13 C4_13 1.554(12) . ?
C2_13 F3_13 1.317(13) . ?
C2_13 F2_13 1.327(13) . ?
C2_13 F1_13 1.327(13) . ?
C3_13 F6_13 1.328(13) . ?
C3_13 F5_13 1.335(13) . ?
C3_13 F4_13 1.335(13) . ?
C4_13 F9_13 1.317(13) . ?
C4_13 F7_13 1.316(13) . ?
C4_13 F8_13 1.324(13) . ?
O1_12 C1_12 1.354(13) . ?
O1_12 Al3 1.63(2) . ?
C1_12 C2_12 1.544(12) . ?
C1_12 C4_12 1.554(12) . ?
C1_12 C3_12 1.564(12) . ?
C2_12 F1_12 1.298(13) . ?
C2_12 F2_12 1.328(12) . ?
C2_12 F3_12 1.347(13) . ?
C3_12 F4_12 1.327(13) . ?
C3_12 F6_12 1.337(13) . ?
C3_12 F5_12 1.348(13) . ?
C4_12 F7_12 1.315(13) . ?
C4_12 F9_12 1.318(13) . ?
C4_12 F8_12 1.332(13) . ?
O1_10 C1_10 1.356(12) . ?
O1_10 Al2 1.710(15) . ?
C1_10 C3_10 1.543(11) . ?
C1_10 C2_10 1.547(11) . ?
C1_10 C4_10 1.556(11) . ?
C2_10 F1_10 1.313(12) . ?
C2_10 F3_10 1.330(12) . ?
C2_10 F2_10 1.335(12) . ?
C3_10 F4_10 1.313(12) . ?
C3_10 F5_10 1.320(11) . ?
C3_10 F6_10 1.337(11) . ?
C4_10 F9_10 1.318(11) . ?
C4_10 F8_10 1.322(9) . ?
C4_10 F7_10 1.335(12) . ?
O1_9 C1_9 1.350(3) . ?
O1_9 Al3 1.692(2) . ?
C1_9 C4_9 1.547(4) . ?
C1_9 C2_9 1.553(5) . ?
C1_9 C3_9 1.553(4) . ?
C2_9 F1_9 1.326(4) . ?
C2_9 F2_9 1.327(4) . ?
C2_9 F3_9 1.331(4) . ?
C3_9 F5_9 1.317(5) . ?
C3_9 F6_9 1.327(4) . ?
C3_9 F4_9 1.333(5) . ?
C4_9 F9_9 1.322(4) . ?
C4_9 F8_9 1.325(4) . ?
C4_9 F7_9 1.333(4) . ?
O1_8 C1_8 1.367(4) . ?
O1_8 Al3 1.700(3) . ?
C1_8 C2_8 1.539(5) . ?
C1_8 C4_8 1.547(5) . ?
C1_8 C3_8 1.552(5) . ?
C2_8 F1_8 1.307(6) . ?
C2_8 F2_8 1.326(5) . ?
C2_8 F3_8 1.329(5) . ?
C3_8 F6_8 1.312(5) . ?
C3_8 F5_8 1.332(4) . ?
C3_8 F4_8 1.348(5) . ?
C4_8 F7_8 1.317(5) . ?
C4_8 F8_8 1.327(4) . ?
C4_8 F9_8 1.332(5) . ?
O1_7 C1_7 1.381(6) . ?
O1_7 Al3 1.761(6) . ?
O1_7 Ca01 3.026(7) . ?
C1_7 C4_7 1.525(7) . ?
C1_7 C3_7 1.545(6) . ?
C1_7 C2_7 1.565(7) . ?
C2_7 F2_7 1.301(7) . ?
C2_7 F3_7 1.329(8) . ?
C2_7 F1_7 1.333(7) . ?
C3_7 F6_7 1.323(6) . ?
C3_7 F5_7 1.327(6) . ?
C3_7 F4_7 1.328(6) . ?
C4_7 F9_7 1.322(7) . ?
C4_7 F7_7 1.325(8) . ?
C4_7 F8_7 1.341(6) . ?
O1_6 C1_6 1.363(4) . ?
O1_6 Al2 1.714(2) . ?
C1_6 C4_6 1.541(5) . ?
C1_6 C2_6 1.553(5) . ?
C1_6 C3_6 1.556(5) . ?
C2_6 F3_6 1.300(5) . ?
C2_6 F1_6 1.330(4) . ?
C2_6 F2_6 1.338(5) . ?
C3_6 F5_6 1.325(6) . ?
C3_6 F6_6 1.326(5) . ?
C3_6 F4_6 1.328(5) . ?
C4_6 F9_6 1.320(5) . ?
C4_6 F7_6 1.327(5) . ?
C4_6 F8_6 1.353(5) . ?
O1_5 C1_5 1.345(3) . ?
O1_5 Al2 1.701(2) . ?
C1_5 C2_5 1.553(4) . ?
C1_5 C4_5 1.554(4) . ?
C1_5 C3_5 1.555(4) . ?
C2_5 F3_5 1.323(3) . ?
C2_5 F2_5 1.331(3) . ?
C2_5 F1_5 1.336(3) . ?
C3_5 F4_5 1.321(3) . ?
C3_5 F6_5 1.326(3) . ?
C3_5 F5_5 1.344(3) . ?
C4_5 F7_5 1.323(3) . ?
C4_5 F9_5 1.325(3) . ?
C4_5 F8_5 1.337(3) . ?
O1_4 C1_4 1.352(7) . ?
O1_4 Al2 1.687(8) . ?
C1_4 C4_4 1.548(7) . ?
C1_4 C3_4 1.557(7) . ?
C1_4 C2_4 1.557(7) . ?
C2_4 F3_4 1.312(7) . ?
C2_4 F1_4 1.316(7) . ?
C2_4 F2_4 1.340(5) . ?
C3_4 F6_4 1.321(6) . ?
C3_4 F4_4 1.335(8) . ?
C3_4 F5_4 1.341(9) . ?
C4_4 F7_4 1.326(6) . ?
C4_4 F8_4 1.330(7) . ?
C4_4 F9_4 1.332(8) . ?
O1_3 C1_3 1.362(4) . ?
O1_3 Al1 1.705(3) . ?
C1_3 C4_3 1.545(4) . ?
C1_3 C2_3 1.551(4) . ?
C1_3 C3_3 1.562(5) . ?
C2_3 F1_3 1.316(4) . ?
C2_3 F3_3 1.324(4) . ?
C2_3 F2_3 1.328(5) . ?
C3_3 F4_3 1.317(4) . ?
C3_3 F5_3 1.330(5) . ?
C3_3 F6_3 1.338(4) . ?
C4_3 F9_3 1.304(5) . ?
C4_3 F8_3 1.333(4) . ?
C4_3 F7_3 1.351(5) . ?
O1_2 C1_2 1.340(3) . ?
O1_2 Al1 1.691(2) . ?
C1_2 C2_2 1.553(4) . ?
C1_2 C4_2 1.555(4) . ?
C1_2 C3_2 1.557(4) . ?
C2_2 F3_2 1.322(3) . ?
C2_2 F2_2 1.329(3) . ?
C2_2 F1_2 1.336(3) . ?
C3_2 F4_2 1.320(4) . ?
C3_2 F5_2 1.325(4) . ?
C3_2 F6_2 1.329(4) . ?
C4_2 F7_2 1.326(4) . ?
C4_2 F9_2 1.328(4) . ?
C4_2 F8_2 1.332(4) . ?
O1_1 C1_1 1.356(3) . ?
O1_1 Al1 1.703(2) . ?
C1_1 C4_1 1.548(4) . ?
C1_1 C2_1 1.554(4) . ?
C1_1 C3_1 1.557(4) . ?
C2_1 F3_1 1.317(4) . ?
C2_1 F1_1 1.326(4) . ?
C2_1 F2_1 1.336(4) . ?
C3_1 F4_1 1.318(4) . ?
C3_1 F5_1 1.323(4) . ?
C3_1 F6_1 1.334(3) . ?
C4_1 F9_1 1.322(4) . ?
C4_1 F8_1 1.327(4) . ?
C4_1 F7_1 1.337(4) . ?
Ca01 F2 2.1899(16) . ?
Al2 F1 1.7669(16) . ?
Al3 F2 1.7127(16) . ?
Al1 F1 1.7626(16) . ?

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_11 O1_11 Al3 142.1(19) . . ?
C1_11 O1_11 Ca01 131.4(15) . . ?
Al3 O1_11 Ca01 85.7(7) . . ?
O1_11 C1_11 C3_11 112.1(14) . . ?
O1_11 C1_11 C2_11 108.4(14) . . ?
C3_11 C1_11 C2_11 112.0(11) . . ?
O1_11 C1_11 C4_11 110.1(14) . . ?
C3_11 C1_11 C4_11 109.3(10) . . ?
C2_11 C1_11 C4_11 104.8(10) . . ?
F2_11 C2_11 F3_11 103.5(13) . . ?
F2_11 C2_11 F1_11 113.0(15) . . ?
F3_11 C2_11 F1_11 106.3(14) . . ?
F2_11 C2_11 C1_11 115.4(14) . . ?
F3_11 C2_11 C1_11 115.1(14) . . ?
F1_11 C2_11 C1_11 103.4(12) . . ?
F5_11 C3_11 F6_11 109.0(14) . . ?
F5_11 C3_11 F4_11 105.3(12) . . ?
F6_11 C3_11 F4_11 107.4(12) . . ?
F5_11 C3_11 C1_11 111.9(11) . . ?
F6_11 C3_11 C1_11 113.6(11) . . ?
F4_11 C3_11 C1_11 109.3(11) . . ?
F7_11 C4_11 F9_11 109.6(16) . . ?
F7_11 C4_11 F8_11 114.0(15) . . ?
F9_11 C4_11 F8_11 106.1(14) . . ?
F7_11 C4_11 C1_11 109.3(13) . . ?
F9_11 C4_11 C1_11 106.8(11) . . ?
F8_11 C4_11 C1_11 110.8(12) . . ?
C6_18 C1_18 C2_18 119.9(2) . . ?
C6_18 C1_18 C7_18 120.4(3) . . ?
C2_18 C1_18 C7_18 119.7(3) . . ?
C6_18 C1_18 Ca01 74.90(15) . . ?
C2_18 C1_18 Ca01 75.24(15) . . ?
C7_18 C1_18 Ca01 122.81(18) . . ?
C3_18 C2_18 C1_18 119.9(2) . . ?
C3_18 C2_18 C8_18 119.7(3) . . ?
C1_18 C2_18 C8_18 120.3(3) . . ?
C3_18 C2_18 Ca01 73.03(14) . . ?
C1_18 C2_18 Ca01 76.53(15) . . ?
C8_18 C2_18 Ca01 124.83(19) . . ?
C2_18 C3_18 C4_18 120.7(2) . . ?
C2_18 C3_18 C9_18 119.5(3) . . ?
C4_18 C3_18 C9_18 119.7(3) . . ?
C2_18 C3_18 Ca01 78.52(14) . . ?
C4_18 C3_18 Ca01 74.33(14) . . ?
C9_18 C3_18 Ca01 120.84(18) . . ?
C3_18 C4_18 C5_18 119.0(2) . . ?
C3_18 C4_18 C10_18 120.4(3) . . ?
C5_18 C4_18 C10_18 120.5(3) . . ?
C3_18 C4_18 Ca01 76.45(14) . . ?
C5_18 C4_18 Ca01 77.25(15) . . ?
C10_18 C4_18 Ca01 119.01(19) . . ?
C6_18 C5_18 C4_18 120.4(2) . . ?
C6_18 C5_18 C11_18 118.8(3) . . ?
C4_18 C5_18 C11_18 120.7(3) . . ?
C6_18 C5_18 Ca01 77.40(16) . . ?
C4_18 C5_18 Ca01 73.59(15) . . ?
C11_18 C5_18 Ca01 123.2(2) . . ?
C5_18 C6_18 C1_18 120.2(2) . . ?
C5_18 C6_18 C12_18 119.9(3) . . ?
C1_18 C6_18 C12_18 119.8(3) . . ?
C5_18 C6_18 Ca01 74.18(16) . . ?
C1_18 C6_18 Ca01 76.89(15) . . ?
C12_18 C6_18 Ca01 122.8(2) . . ?
C1_18 C7_18 H7A_18 109.5 . . ?
C1_18 C7_18 H7B_18 109.5 . . ?
H7A_18 C7_18 H7B_18 109.5 . . ?
C1_18 C7_18 H7C_18 109.5 . . ?
H7A_18 C7_18 H7C_18 109.5 . . ?
H7B_18 C7_18 H7C_18 109.5 . . ?
C2_18 C8_18 H8A_18 109.5 . . ?
C2_18 C8_18 H8B_18 109.5 . . ?
H8A_18 C8_18 H8B_18 109.5 . . ?
C2_18 C8_18 H8C_18 109.5 . . ?
H8A_18 C8_18 H8C_18 109.5 . . ?
H8B_18 C8_18 H8C_18 109.5 . . ?
C3_18 C9_18 H9A_18 109.5 . . ?
C3_18 C9_18 H9B_18 109.5 . . ?
H9A_18 C9_18 H9B_18 109.5 . . ?
C3_18 C9_18 H9C_18 109.5 . . ?
H9A_18 C9_18 H9C_18 109.5 . . ?
H9B_18 C9_18 H9C_18 109.5 . . ?
C4_18 C10_18 H10A_18 109.5 . . ?
C4_18 C10_18 H10B_18 109.5 . . ?
H10A_18 C10_18 H10B_18 109.5 . . ?
C4_18 C10_18 H10C_18 109.5 . . ?
H10A_18 C10_18 H10C_18 109.5 . . ?
H10B_18 C10_18 H10C_18 109.5 . . ?
C5_18 C11_18 H11A_18 109.5 . . ?
C5_18 C11_18 H11B_18 109.5 . . ?
H11A_18 C11_18 H11B_18 109.5 . . ?
C5_18 C11_18 H11C_18 109.5 . . ?
H11A_18 C11_18 H11C_18 109.5 . . ?
H11B_18 C11_18 H11C_18 109.5 . . ?
C6_18 C12_18 H12A_18 109.5 . . ?
C6_18 C12_18 H12B_18 109.5 . . ?
H12A_18 C12_18 H12B_18 109.5 . . ?
C6_18 C12_18 H12C_18 109.5 . . ?
H12A_18 C12_18 H12C_18 109.5 . . ?
H12B_18 C12_18 H12C_18 109.5 . . ?
C6_17 C1_17 C2_17 121.5(3) . . ?
C6_17 C1_17 F1_17 122.2(2) . . ?
C2_17 C1_17 F1_17 116.3(2) . . ?
C1_17 C2_17 C3_17 122.1(3) . . ?
C1_17 C2_17 F2_17 116.3(2) . . ?
C3_17 C2_17 F2_17 121.5(2) . . ?
C2_17 C3_17 C4_17 117.1(3) . . ?
C2_17 C3_17 H3_17 121.5 . . ?
C4_17 C3_17 H3_17 121.5 . . ?
C5_17 C4_17 C3_17 120.9(3) . . ?
C5_17 C4_17 H4_17 119.6 . . ?
C3_17 C4_17 H4_17 119.6 . . ?
C4_17 C5_17 C6_17 121.0(3) . . ?
C4_17 C5_17 H5_17 119.5 . . ?
C6_17 C5_17 H5_17 119.5 . . ?
C1_17 C6_17 C5_17 117.4(3) . . ?
C1_17 C6_17 H6_17 121.3 . . ?
C5_17 C6_17 H6_17 121.3 . . ?
C1_17 F1_17 Ca01 121.96(14) . . ?
C2_17 F2_17 Ca01 122.18(15) . . ?
C2_16 C1_16 C6_16 121.7(3) . . ?
C2_16 C1_16 F1_16 116.6(2) . . ?
C6_16 C1_16 F1_16 121.7(2) . . ?
C1_16 C2_16 C3_16 122.0(2) . . ?
C1_16 C2_16 F2_16 116.3(2) . . ?
C3_16 C2_16 F2_16 121.7(2) . . ?
C2_16 C3_16 C4_16 117.1(3) . . ?
C2_16 C3_16 H3_16 121.4 . . ?
C4_16 C3_16 H3_16 121.4 . . ?
C5_16 C4_16 C3_16 121.3(3) . . ?
C5_16 C4_16 H4_16 119.4 . . ?
C3_16 C4_16 H4_16 119.4 . . ?
C4_16 C5_16 C6_16 121.3(3) . . ?
C4_16 C5_16 H5_16 119.3 . . ?
C6_16 C5_16 H5_16 119.3 . . ?
C1_16 C6_16 C5_16 116.6(3) . . ?
C1_16 C6_16 H6_16 121.7 . . ?
C5_16 C6_16 H6_16 121.7 . . ?
C1_16 F1_16 Ca01 122.55(15) . . ?
C2_16 F2_16 Ca01 120.64(14) . . ?
C1_14 O1_14 Al1 146.9(19) . . ?
O1_14 C1_14 C3_14 110.8(15) . . ?
O1_14 C1_14 C2_14 111.7(15) . . ?
C3_14 C1_14 C2_14 110.3(11) . . ?
O1_14 C1_14 C4_14 108.7(13) . . ?
C3_14 C1_14 C4_14 108.9(11) . . ?
C2_14 C1_14 C4_14 106.4(11) . . ?
F3_14 C2_14 F1_14 117.9(15) . . ?
F3_14 C2_14 F2_14 100.2(13) . . ?
F1_14 C2_14 F2_14 119.9(16) . . ?
F3_14 C2_14 C1_14 110.0(12) . . ?
F1_14 C2_14 C1_14 102.8(11) . . ?
F2_14 C2_14 C1_14 105.4(12) . . ?
F6_14 C3_14 F4_14 111.3(18) . . ?
F6_14 C3_14 F5_14 109.3(17) . . ?
F4_14 C3_14 F5_14 107.5(17) . . ?
F6_14 C3_14 C1_14 112.6(16) . . ?
F4_14 C3_14 C1_14 106.9(15) . . ?
F5_14 C3_14 C1_14 109.0(14) . . ?
F7_14 C4_14 F9_14 112.5(16) . . ?
F7_14 C4_14 F8_14 113.4(17) . . ?
F9_14 C4_14 F8_14 105.3(13) . . ?
F7_14 C4_14 C1_14 108.9(14) . . ?
F9_14 C4_14 C1_14 107.2(11) . . ?
F8_14 C4_14 C1_14 109.3(12) . . ?
C1_13 O1_13 Al2 145.5(14) . . ?
O1_13 C1_13 C2_13 109.0(12) . . ?
O1_13 C1_13 C3_13 113.2(13) . . ?
C2_13 C1_13 C3_13 111.2(12) . . ?
O1_13 C1_13 C4_13 106.0(12) . . ?
C2_13 C1_13 C4_13 109.7(12) . . ?
C3_13 C1_13 C4_13 107.7(11) . . ?
F3_13 C2_13 F2_13 111.6(17) . . ?
F3_13 C2_13 F1_13 103.6(18) . . ?
F2_13 C2_13 F1_13 103.3(17) . . ?
F3_13 C2_13 C1_13 111.9(14) . . ?
F2_13 C2_13 C1_13 113.7(16) . . ?
F1_13 C2_13 C1_13 111.9(16) . . ?
F6_13 C3_13 F5_13 106.2(17) . . ?
F6_13 C3_13 F4_13 105.2(16) . . ?
F5_13 C3_13 F4_13 107.0(17) . . ?
F6_13 C3_13 C1_13 115.3(16) . . ?
F5_13 C3_13 C1_13 111.3(14) . . ?
F4_13 C3_13 C1_13 111.3(14) . . ?
F9_13 C4_13 F7_13 106.1(17) . . ?
F9_13 C4_13 F8_13 108.1(17) . . ?
F7_13 C4_13 F8_13 110.4(17) . . ?
F9_13 C4_13 C1_13 113.5(15) . . ?
F7_13 C4_13 C1_13 109.0(13) . . ?
F8_13 C4_13 C1_13 109.7(15) . . ?
C1_12 O1_12 Al3 156(2) . . ?
O1_12 C1_12 C2_12 110.1(16) . . ?
O1_12 C1_12 C4_12 112.9(15) . . ?
C2_12 C1_12 C4_12 110.3(11) . . ?
O1_12 C1_12 C3_12 109.4(14) . . ?
C2_12 C1_12 C3_12 106.0(10) . . ?
C4_12 C1_12 C3_12 107.8(11) . . ?
F1_12 C2_12 F2_12 107.5(14) . . ?
F1_12 C2_12 F3_12 101.3(16) . . ?
F2_12 C2_12 F3_12 113.3(18) . . ?
F1_12 C2_12 C1_12 113.2(13) . . ?
F2_12 C2_12 C1_12 112.8(12) . . ?
F3_12 C2_12 C1_12 108.3(15) . . ?
F4_12 C3_12 F6_12 105.2(14) . . ?
F4_12 C3_12 F5_12 111.4(15) . . ?
F6_12 C3_12 F5_12 113.9(15) . . ?
F4_12 C3_12 C1_12 109.4(13) . . ?
F6_12 C3_12 C1_12 109.7(12) . . ?
F5_12 C3_12 C1_12 107.2(12) . . ?
F7_12 C4_12 F9_12 109.0(14) . . ?
F7_12 C4_12 F8_12 112.9(16) . . ?
F9_12 C4_12 F8_12 104.3(14) . . ?
F7_12 C4_12 C1_12 109.9(13) . . ?
F9_12 C4_12 C1_12 111.1(12) . . ?
F8_12 C4_12 C1_12 109.5(13) . . ?
C1_10 O1_10 Al2 156.7(18) . . ?
O1_10 C1_10 C3_10 106.7(11) . . ?
O1_10 C1_10 C2_10 109.8(12) . . ?
C3_10 C1_10 C2_10 109.5(9) . . ?
O1_10 C1_10 C4_10 110.7(13) . . ?
C3_10 C1_10 C4_10 109.0(8) . . ?
C2_10 C1_10 C4_10 111.1(9) . . ?
F1_10 C2_10 F3_10 107.8(14) . . ?
F1_10 C2_10 F2_10 106.2(12) . . ?
F3_10 C2_10 F2_10 108.7(13) . . ?
F1_10 C2_10 C1_10 112.4(10) . . ?
F3_10 C2_10 C1_10 111.0(13) . . ?
F2_10 C2_10 C1_10 110.5(11) . . ?
F4_10 C3_10 F5_10 108.0(12) . . ?
F4_10 C3_10 F6_10 104.6(13) . . ?
F5_10 C3_10 F6_10 107.6(10) . . ?
F4_10 C3_10 C1_10 112.7(11) . . ?
F5_10 C3_10 C1_10 112.3(9) . . ?
F6_10 C3_10 C1_10 111.3(9) . . ?
F9_10 C4_10 F8_10 109.2(12) . . ?
F9_10 C4_10 F7_10 107.5(14) . . ?
F8_10 C4_10 F7_10 108.3(14) . . ?
F9_10 C4_10 C1_10 109.7(11) . . ?
F8_10 C4_10 C1_10 111.7(9) . . ?
F7_10 C4_10 C1_10 110.4(11) . . ?
C1_9 O1_9 Al3 153.38(19) . . ?
O1_9 C1_9 C4_9 109.1(2) . . ?
O1_9 C1_9 C2_9 109.9(3) . . ?
C4_9 C1_9 C2_9 109.0(2) . . ?
O1_9 C1_9 C3_9 110.7(2) . . ?
C4_9 C1_9 C3_9 108.5(3) . . ?
C2_9 C1_9 C3_9 109.5(3) . . ?
F1_9 C2_9 F2_9 108.5(3) . . ?
F1_9 C2_9 F3_9 107.0(3) . . ?
F2_9 C2_9 F3_9 108.8(3) . . ?
F1_9 C2_9 C1_9 110.8(3) . . ?
F2_9 C2_9 C1_9 112.0(3) . . ?
F3_9 C2_9 C1_9 109.6(3) . . ?
F5_9 C3_9 F6_9 107.4(3) . . ?
F5_9 C3_9 F4_9 107.0(3) . . ?
F6_9 C3_9 F4_9 109.2(3) . . ?
F5_9 C3_9 C1_9 110.8(3) . . ?
F6_9 C3_9 C1_9 112.4(3) . . ?
F4_9 C3_9 C1_9 109.9(3) . . ?
F9_9 C4_9 F8_9 107.5(3) . . ?
F9_9 C4_9 F7_9 107.4(3) . . ?
F8_9 C4_9 F7_9 107.2(3) . . ?
F9_9 C4_9 C1_9 110.3(3) . . ?
F8_9 C4_9 C1_9 112.8(3) . . ?
F7_9 C4_9 C1_9 111.4(3) . . ?
C1_8 O1_8 Al3 147.7(4) . . ?
O1_8 C1_8 C2_8 107.5(3) . . ?
O1_8 C1_8 C4_8 112.1(3) . . ?
C2_8 C1_8 C4_8 111.5(3) . . ?
O1_8 C1_8 C3_8 108.1(3) . . ?
C2_8 C1_8 C3_8 108.3(3) . . ?
C4_8 C1_8 C3_8 109.2(3) . . ?
F1_8 C2_8 F2_8 108.9(4) . . ?
F1_8 C2_8 F3_8 104.3(4) . . ?
F2_8 C2_8 F3_8 107.2(4) . . ?
F1_8 C2_8 C1_8 111.5(4) . . ?
F2_8 C2_8 C1_8 113.0(3) . . ?
F3_8 C2_8 C1_8 111.7(4) . . ?
F6_8 C3_8 F5_8 108.2(3) . . ?
F6_8 C3_8 F4_8 109.1(3) . . ?
F5_8 C3_8 F4_8 106.8(4) . . ?
F6_8 C3_8 C1_8 112.9(3) . . ?
F5_8 C3_8 C1_8 110.9(3) . . ?
F4_8 C3_8 C1_8 108.7(3) . . ?
F7_8 C4_8 F8_8 108.6(3) . . ?
F7_8 C4_8 F9_8 108.4(4) . . ?
F8_8 C4_8 F9_8 108.1(4) . . ?
F7_8 C4_8 C1_8 111.2(3) . . ?
F8_8 C4_8 C1_8 111.9(3) . . ?
F9_8 C4_8 C1_8 108.5(3) . . ?
C1_7 O1_7 Al3 137.4(5) . . ?
C1_7 O1_7 Ca01 134.1(4) . . ?
Al3 O1_7 Ca01 88.0(2) . . ?
O1_7 C1_7 C4_7 111.1(5) . . ?
O1_7 C1_7 C3_7 106.9(5) . . ?
C4_7 C1_7 C3_7 110.6(5) . . ?
O1_7 C1_7 C2_7 111.4(5) . . ?
C4_7 C1_7 C2_7 110.4(5) . . ?
C3_7 C1_7 C2_7 106.3(5) . . ?
F2_7 C2_7 F3_7 109.7(6) . . ?
F2_7 C2_7 F1_7 109.2(5) . . ?
F3_7 C2_7 F1_7 105.4(5) . . ?
F2_7 C2_7 C1_7 112.4(5) . . ?
F3_7 C2_7 C1_7 110.5(5) . . ?
F1_7 C2_7 C1_7 109.3(6) . . ?
F6_7 C3_7 F5_7 109.5(5) . . ?
F6_7 C3_7 F4_7 107.6(5) . . ?
F5_7 C3_7 F4_7 104.8(5) . . ?
F6_7 C3_7 C1_7 113.8(5) . . ?
F5_7 C3_7 C1_7 109.4(5) . . ?
F4_7 C3_7 C1_7 111.3(5) . . ?
F9_7 C4_7 F7_7 107.9(7) . . ?
F9_7 C4_7 F8_7 106.7(6) . . ?
F7_7 C4_7 F8_7 108.2(6) . . ?
F9_7 C4_7 C1_7 110.7(5) . . ?
F7_7 C4_7 C1_7 111.9(6) . . ?
F8_7 C4_7 C1_7 111.4(5) . . ?
C1_6 O1_6 Al2 150.5(2) . . ?
O1_6 C1_6 C4_6 110.8(3) . . ?
O1_6 C1_6 C2_6 106.9(3) . . ?
C4_6 C1_6 C2_6 110.2(3) . . ?
O1_6 C1_6 C3_6 110.6(3) . . ?
C4_6 C1_6 C3_6 109.1(3) . . ?
C2_6 C1_6 C3_6 109.2(3) . . ?
F3_6 C2_6 F1_6 106.7(3) . . ?
F3_6 C2_6 F2_6 107.9(4) . . ?
F1_6 C2_6 F2_6 106.2(3) . . ?
F3_6 C2_6 C1_6 112.8(3) . . ?
F1_6 C2_6 C1_6 110.8(3) . . ?
F2_6 C2_6 C1_6 112.0(3) . . ?
F5_6 C3_6 F6_6 108.7(4) . . ?
F5_6 C3_6 F4_6 106.4(4) . . ?
F6_6 C3_6 F4_6 109.3(4) . . ?
F5_6 C3_6 C1_6 110.7(4) . . ?
F6_6 C3_6 C1_6 112.5(3) . . ?
F4_6 C3_6 C1_6 109.1(3) . . ?
F9_6 C4_6 F7_6 106.8(4) . . ?
F9_6 C4_6 F8_6 107.5(3) . . ?
F7_6 C4_6 F8_6 108.0(3) . . ?
F9_6 C4_6 C1_6 111.3(3) . . ?
F7_6 C4_6 C1_6 111.8(3) . . ?
F8_6 C4_6 C1_6 111.2(4) . . ?
C1_5 O1_5 Al2 150.87(19) . . ?
O1_5 C1_5 C2_5 109.9(2) . . ?
O1_5 C1_5 C4_5 107.6(2) . . ?
C2_5 C1_5 C4_5 109.2(2) . . ?
O1_5 C1_5 C3_5 111.7(2) . . ?
C2_5 C1_5 C3_5 109.7(2) . . ?
C4_5 C1_5 C3_5 108.7(2) . . ?
F3_5 C2_5 F2_5 107.4(2) . . ?
F3_5 C2_5 F1_5 107.8(2) . . ?
F2_5 C2_5 F1_5 107.6(2) . . ?
F3_5 C2_5 C1_5 110.5(2) . . ?
F2_5 C2_5 C1_5 113.0(2) . . ?
F1_5 C2_5 C1_5 110.3(2) . . ?
F4_5 C3_5 F6_5 108.5(2) . . ?
F4_5 C3_5 F5_5 107.3(2) . . ?
F6_5 C3_5 F5_5 108.4(2) . . ?
F4_5 C3_5 C1_5 111.0(2) . . ?
F6_5 C3_5 C1_5 112.2(2) . . ?
F5_5 C3_5 C1_5 109.4(2) . . ?
F7_5 C4_5 F9_5 107.2(2) . . ?
F7_5 C4_5 F8_5 108.5(2) . . ?
F9_5 C4_5 F8_5 106.5(2) . . ?
F7_5 C4_5 C1_5 111.2(2) . . ?
F9_5 C4_5 C1_5 111.5(2) . . ?
F8_5 C4_5 C1_5 111.7(2) . . ?
C1_4 O1_4 Al2 152.1(8) . . ?
O1_4 C1_4 C4_4 110.1(7) . . ?
O1_4 C1_4 C3_4 111.4(6) . . ?
C4_4 C1_4 C3_4 109.3(5) . . ?
O1_4 C1_4 C2_4 107.6(6) . . ?
C4_4 C1_4 C2_4 109.3(5) . . ?
C3_4 C1_4 C2_4 109.1(5) . . ?
F3_4 C2_4 F1_4 107.0(5) . . ?
F3_4 C2_4 F2_4 107.4(5) . . ?
F1_4 C2_4 F2_4 107.3(5) . . ?
F3_4 C2_4 C1_4 111.2(5) . . ?
F1_4 C2_4 C1_4 111.7(4) . . ?
F2_4 C2_4 C1_4 111.9(4) . . ?
F6_4 C3_4 F4_4 110.2(6) . . ?
F6_4 C3_4 F5_4 108.4(7) . . ?
F4_4 C3_4 F5_4 106.6(7) . . ?
F6_4 C3_4 C1_4 112.9(5) . . ?
F4_4 C3_4 C1_4 108.5(5) . . ?
F5_4 C3_4 C1_4 110.1(6) . . ?
F7_4 C4_4 F8_4 107.0(5) . . ?
F7_4 C4_4 F9_4 107.4(6) . . ?
F8_4 C4_4 F9_4 108.5(7) . . ?
F7_4 C4_4 C1_4 110.7(5) . . ?
F8_4 C4_4 C1_4 112.7(5) . . ?
F9_4 C4_4 C1_4 110.3(6) . . ?
C1_3 O1_3 Al1 149.9(3) . . ?
O1_3 C1_3 C4_3 107.7(3) . . ?
O1_3 C1_3 C2_3 110.9(3) . . ?
C4_3 C1_3 C2_3 109.5(3) . . ?
O1_3 C1_3 C3_3 109.3(3) . . ?
C4_3 C1_3 C3_3 110.4(3) . . ?
C2_3 C1_3 C3_3 109.0(3) . . ?
F1_3 C2_3 F3_3 106.0(3) . . ?
F1_3 C2_3 F2_3 106.7(3) . . ?
F3_3 C2_3 F2_3 107.4(3) . . ?
F1_3 C2_3 C1_3 113.0(3) . . ?
F3_3 C2_3 C1_3 110.5(3) . . ?
F2_3 C2_3 C1_3 112.9(3) . . ?
F4_3 C3_3 F5_3 107.6(3) . . ?
F4_3 C3_3 F6_3 108.1(3) . . ?
F5_3 C3_3 F6_3 108.5(3) . . ?
F4_3 C3_3 C1_3 110.5(3) . . ?
F5_3 C3_3 C1_3 110.2(3) . . ?
F6_3 C3_3 C1_3 111.8(3) . . ?
F9_3 C4_3 F8_3 107.9(3) . . ?
F9_3 C4_3 F7_3 108.2(3) . . ?
F8_3 C4_3 F7_3 107.4(3) . . ?
F9_3 C4_3 C1_3 111.3(3) . . ?
F8_3 C4_3 C1_3 112.2(3) . . ?
F7_3 C4_3 C1_3 109.6(3) . . ?
C1_2 O1_2 Al1 152.53(18) . . ?
O1_2 C1_2 C2_2 111.3(2) . . ?
O1_2 C1_2 C4_2 109.4(2) . . ?
C2_2 C1_2 C4_2 108.8(2) . . ?
O1_2 C1_2 C3_2 107.8(2) . . ?
C2_2 C1_2 C3_2 109.5(2) . . ?
C4_2 C1_2 C3_2 110.0(2) . . ?
F3_2 C2_2 F2_2 107.8(2) . . ?
F3_2 C2_2 F1_2 106.4(2) . . ?
F2_2 C2_2 F1_2 107.9(2) . . ?
F3_2 C2_2 C1_2 110.7(2) . . ?
F2_2 C2_2 C1_2 112.3(2) . . ?
F1_2 C2_2 C1_2 111.4(2) . . ?
F4_2 C3_2 F5_2 108.7(3) . . ?
F4_2 C3_2 F6_2 107.6(2) . . ?
F5_2 C3_2 F6_2 107.7(3) . . ?
F4_2 C3_2 C1_2 110.6(2) . . ?
F5_2 C3_2 C1_2 109.9(2) . . ?
F6_2 C3_2 C1_2 112.3(3) . . ?
F7_2 C4_2 F9_2 107.9(3) . . ?
F7_2 C4_2 F8_2 107.5(3) . . ?
F9_2 C4_2 F8_2 108.5(3) . . ?
F7_2 C4_2 C1_2 111.2(3) . . ?
F9_2 C4_2 C1_2 109.9(3) . . ?
F8_2 C4_2 C1_2 111.8(3) . . ?
C1_1 O1_1 Al1 149.9(2) . . ?
O1_1 C1_1 C4_1 107.5(2) . . ?
O1_1 C1_1 C2_1 110.4(2) . . ?
C4_1 C1_1 C2_1 109.3(3) . . ?
O1_1 C1_1 C3_1 111.3(2) . . ?
C4_1 C1_1 C3_1 109.4(2) . . ?
C2_1 C1_1 C3_1 108.9(3) . . ?
F3_1 C2_1 F1_1 107.4(3) . . ?
F3_1 C2_1 F2_1 108.7(3) . . ?
F1_1 C2_1 F2_1 108.2(3) . . ?
F3_1 C2_1 C1_1 110.4(3) . . ?
F1_1 C2_1 C1_1 111.1(3) . . ?
F2_1 C2_1 C1_1 110.8(3) . . ?
F4_1 C3_1 F5_1 107.8(3) . . ?
F4_1 C3_1 F6_1 107.2(3) . . ?
F5_1 C3_1 F6_1 107.3(3) . . ?
F4_1 C3_1 C1_1 110.7(3) . . ?
F5_1 C3_1 C1_1 110.6(3) . . ?
F6_1 C3_1 C1_1 113.1(3) . . ?
F9_1 C4_1 F8_1 108.1(3) . . ?
F9_1 C4_1 F7_1 107.8(3) . . ?
F8_1 C4_1 F7_1 106.8(3) . . ?
F9_1 C4_1 C1_1 110.7(3) . . ?
F8_1 C4_1 C1_1 112.8(3) . . ?
F7_1 C4_1 C1_1 110.4(3) . . ?
F2 Ca01 F1_16 77.81(6) . . ?
F2 Ca01 F2_17 139.99(6) . . ?
F1_16 Ca01 F2_17 126.41(6) . . ?
F2 Ca01 F1_17 79.36(6) . . ?
F1_16 Ca01 F1_17 144.72(6) . . ?
F2_17 Ca01 F1_17 63.00(5) . . ?
F2 Ca01 F2_16 138.32(6) . . ?
F1_16 Ca01 F2_16 63.66(5) . . ?
F2_17 Ca01 F2_16 65.29(5) . . ?
F1_17 Ca01 F2_16 124.30(6) . . ?
F2 Ca01 C4_18 131.01(7) . . ?
F1_16 Ca01 C4_18 108.69(7) . . ?
F2_17 Ca01 C4_18 75.92(7) . . ?
F1_17 Ca01 C4_18 106.59(7) . . ?
F2_16 Ca01 C4_18 78.98(7) . . ?
F2 Ca01 C3_18 114.77(7) . . ?
F1_16 Ca01 C3_18 81.90(7) . . ?
F2_17 Ca01 C3_18 101.09(7) . . ?
F1_17 Ca01 C3_18 132.46(7) . . ?
F2_16 Ca01 C3_18 76.35(7) . . ?
C4_18 Ca01 C3_18 29.22(7) . . ?
F2 Ca01 C5_18 112.60(8) . . ?
F1_16 Ca01 C5_18 132.49(7) . . ?
F2_17 Ca01 C5_18 76.20(8) . . ?
F1_17 Ca01 C5_18 81.35(7) . . ?
F2_16 Ca01 C5_18 105.21(7) . . ?
C4_18 Ca01 C5_18 29.16(8) . . ?
C3_18 Ca01 C5_18 51.12(7) . . ?
F2 Ca01 C6_18 84.43(7) . . ?
F1_16 Ca01 C6_18 124.67(8) . . ?
F2_17 Ca01 C6_18 100.24(8) . . ?
F1_17 Ca01 C6_18 78.97(7) . . ?
F2_16 Ca01 C6_18 130.03(7) . . ?
C4_18 Ca01 C6_18 51.13(8) . . ?
C3_18 Ca01 C6_18 59.17(8) . . ?
C5_18 Ca01 C6_18 28.42(9) . . ?
F2 Ca01 C2_18 86.38(7) . . ?
F1_16 Ca01 C2_18 76.57(7) . . ?
F2_17 Ca01 C2_18 126.98(7) . . ?
F1_17 Ca01 C2_18 128.27(7) . . ?
F2_16 Ca01 C2_18 98.90(7) . . ?
C4_18 Ca01 C2_18 51.09(8) . . ?
C3_18 Ca01 C2_18 28.46(8) . . ?
C5_18 Ca01 C2_18 58.99(8) . . ?
C6_18 Ca01 C2_18 50.12(8) . . ?
F2 Ca01 C1_18 71.51(7) . . ?
F1_16 Ca01 C1_18 96.83(7) . . ?
F2_17 Ca01 C1_18 126.35(8) . . ?
F1_17 Ca01 C1_18 100.99(7) . . ?
F2_16 Ca01 C1_18 126.03(7) . . ?
C4_18 Ca01 C1_18 59.55(8) . . ?
C3_18 Ca01 C1_18 50.39(7) . . ?
C5_18 Ca01 C1_18 50.26(8) . . ?
C6_18 Ca01 C1_18 28.22(8) . . ?
C2_18 Ca01 C1_18 28.23(8) . . ?
F2 Ca01 O1_7 55.03(13) . . ?
F1_16 Ca01 O1_7 75.86(19) . . ?
F2_17 Ca01 O1_7 96.70(15) . . ?
F1_17 Ca01 O1_7 69.04(19) . . ?
F2_16 Ca01 O1_7 98.41(14) . . ?
C4_18 Ca01 O1_7 172.61(16) . . ?
C3_18 Ca01 O1_7 157.03(19) . . ?
C5_18 Ca01 O1_7 149.25(18) . . ?
C6_18 Ca01 O1_7 131.42(15) . . ?
C2_18 Ca01 O1_7 136.30(16) . . ?
C1_18 Ca01 O1_7 126.48(13) . . ?
O1_13 Al2 O1_5 132.4(7) . . ?
O1_4 Al2 O1_5 118.4(4) . . ?
O1_13 Al2 O1_10 109.8(10) . . ?
O1_5 Al2 O1_10 110.3(7) . . ?
O1_4 Al2 O1_6 111.3(3) . . ?
O1_5 Al2 O1_6 109.98(13) . . ?
O1_13 Al2 F1 94.7(6) . . ?
O1_4 Al2 F1 109.6(4) . . ?
O1_5 Al2 F1 99.25(9) . . ?
O1_10 Al2 F1 104.4(8) . . ?
O1_6 Al2 F1 107.23(11) . . ?
O1_12 Al3 O1_9 101.7(10) . . ?
O1_9 Al3 O1_8 114.85(17) . . ?
O1_12 Al3 F2 116.8(11) . . ?
O1_9 Al3 F2 111.23(10) . . ?
O1_8 Al3 F2 109.66(17) . . ?
O1_9 Al3 O1_7 119.1(3) . . ?
O1_8 Al3 O1_7 106.7(3) . . ?
F2 Al3 O1_7 93.0(2) . . ?
O1_12 Al3 O1_11 119.7(14) . . ?
O1_9 Al3 O1_11 113.1(10) . . ?
F2 Al3 O1_11 94.8(8) . . ?
O1_12 Al3 Ca01 125.9(10) . . ?
O1_9 Al3 Ca01 127.83(8) . . ?
O1_8 Al3 Ca01 113.67(15) . . ?
F2 Al3 Ca01 31.91(5) . . ?
O1_7 Al3 Ca01 61.3(2) . . ?
O1_11 Al3 Ca01 63.6(8) . . ?
O1_2 Al1 O1_14 111.3(10) . . ?
O1_2 Al1 O1_1 113.70(11) . . ?
O1_14 Al1 O1_1 106.9(9) . . ?
O1_2 Al1 O1_3 111.29(16) . . ?
O1_1 Al1 O1_3 117.50(16) . . ?
O1_2 Al1 F1 103.24(9) . . ?
O1_14 Al1 F1 119.3(7) . . ?
O1_1 Al1 F1 102.44(10) . . ?
O1_3 Al1 F1 106.94(14) . . ?
Al1 F1 Al2 173.54(11) . . ?
Al3 F2 Ca01 123.68(8) . . ?

####################################################################### 
# 
# 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_P1_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1969784'
loop_
_audit_author_name
_audit_author_address
'Daniel Kratzert'
;Albert Ludwigs Universitaet Freiburg
Germany
;
_audit_update_record             
;
2019-12-03 deposited with the CCDC.	2020-01-13 downloaded from the CCDC.
;
_vrf_PLAT213_P1_a                
;
PROBLEM: Atom O1_38           has ADP max/min Ratio .....        5.1 oblate
RESPONSE: This is due to heavy disorder in the anionic part.
;
_audit_creation_method           'FinalCif by Daniel Kratzert, Freiburg 2019'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C66 H30 Al3 F89 O9 Sr'
_chemical_formula_moiety         'C24 Al2 F55 O6, C30 H12 Al F34 O3 Sr, C12 H18'
_chemical_formula_weight         2826.46
_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                   13.5412(9)
_cell_length_b                   25.3825(17)
_cell_length_c                   27.3385(17)
_cell_angle_alpha                90.017(2)
_cell_angle_beta                 90.111(2)
_cell_angle_gamma                92.474(2)
_cell_volume                     9387.7(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9460
_cell_measurement_theta_min      2.243
_cell_measurement_theta_max      27.814
_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.000
_exptl_crystal_F_000             5504
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    0.833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5928
_exptl_absorpt_correction_T_max  0.7277
_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      ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_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            167981
_diffrn_reflns_av_unetI/netI     0.0660
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_theta_min         2.235
_diffrn_reflns_theta_max         27.898
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             44723
_reflns_number_gt                35455
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_reduction        'SAINT V8.38A'
_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          
;
 Refined as a 2-component 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)+(0.0876P)²+3.2425P] 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         44723
_refine_ls_number_parameters     4542
_refine_ls_number_restraints     134045
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0543
_refine_ls_wR_factor_ref         0.1484
_refine_ls_wR_factor_gt          0.1357
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      0.853
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.085
_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'
Sr Sr -1.5307 3.2498 '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
Sr1 Sr 0.42720(3) 0.28821(2) 0.28739(2) 0.02075(8) Uani 1 1 d . . . . .
F2 F 1.000000 0.500000 0.500000 0.0198(6) Uani 1 2 d S . P B .
F4 F 0.000000 0.500000 0.000000 0.0236(2) Uani 1 2 d S . P C .
F3 F -0.0009(6) 0.0041(3) 0.0049(2) 0.0237(2) Uani 0.5 1 d . . P E .
F1 F 0.5232(2) 0.24641(11) 0.22984(10) 0.0424(7) Uani 1 1 d . . . . .
F5 F 1.000000 0.000000 0.500000 0.0209(2) Uani 1 2 d S . P A .
Sr2 Sr -0.59288(3) 0.78935(2) 0.21333(2) 0.02347(8) Uani 1 1 d . . . . .
Al6 Al 0.91780(8) 0.45182(4) 0.47353(4) 0.0164(2) Uani 1 1 d D . . . .
Al2 Al 0.92369(9) 0.00159(4) 0.55244(4) 0.0209(2) Uani 1 1 d D . . . .
Al3 Al 0.07230(9) 0.04994(5) -0.02864(4) 0.0237(2) Uani 1 1 d D . . . .
Al4 Al 0.08020(9) 0.50048(5) 0.05150(4) 0.0236(2) Uani 1 1 d D . . . .
Al5 Al -0.40646(9) 0.70892(5) 0.29711(4) 0.0213(2) Uani 1 1 d D . . . .
Al1 Al 0.60112(10) 0.20832(5) 0.19870(4) 0.0240(2) Uani 1 1 d D . . . .
F6 F -0.4764(2) 0.75031(11) 0.26361(10) 0.0364(6) Uani 1 1 d . . . . .
O1_1 O 0.9857(2) -0.02514(12) 0.59970(11) 0.0308(7) Uani 1 1 d D U . . .
C1_1 C 1.0519(3) -0.05747(17) 0.61997(14) 0.0319(9) Uani 1 1 d D U . . .
C2_1 C 1.1530(3) -0.04883(18) 0.59399(16) 0.0350(10) Uani 1 1 d D U . . .
F1_1 F 1.1503(2) -0.07288(12) 0.55045(10) 0.0408(7) Uani 1 1 d D U . . .
F2_1 F 1.2276(2) -0.06718(14) 0.61964(11) 0.0488(8) Uani 1 1 d D U . . .
F3_1 F 1.1724(2) 0.00221(12) 0.58635(11) 0.0454(7) Uani 1 1 d D U . . .
C3_1 C 1.0625(4) -0.04304(19) 0.67517(15) 0.0385(10) Uani 1 1 d D U . . .
F4_1 F 0.9747(2) -0.03568(12) 0.69474(9) 0.0416(7) Uani 1 1 d D U . . .
F5_1 F 1.1173(2) 0.00191(12) 0.68107(10) 0.0468(7) Uani 1 1 d D U . . .
F6_1 F 1.1049(3) -0.08095(13) 0.70059(10) 0.0497(8) Uani 1 1 d D U . . .
C4_1 C 1.0157(4) -0.11639(18) 0.61573(17) 0.0369(10) Uani 1 1 d D U . . .
F7_1 F 0.9472(3) -0.12843(12) 0.64930(11) 0.0504(8) Uani 1 1 d D U . . .
F8_1 F 1.0890(3) -0.14862(12) 0.62128(13) 0.0560(9) Uani 1 1 d D U . . .
F9_1 F 0.9737(3) -0.12431(12) 0.57199(11) 0.0483(7) Uani 1 1 d D U . . .
O1_2 O 0.8201(2) -0.03334(12) 0.53322(11) 0.0306(7) Uani 1 1 d D U . . .
C1_2 C 0.7268(3) -0.04946(18) 0.54510(15) 0.0336(9) Uani 1 1 d D U . . .
C2_2 C 0.7012(4) -0.1017(2) 0.51733(19) 0.0468(12) Uani 1 1 d D U . . .
F1_2 F 0.6887(3) -0.09166(15) 0.47007(12) 0.0645(10) Uani 1 1 d D U . . .
F2_2 F 0.6179(3) -0.12584(15) 0.53408(15) 0.0703(11) Uani 1 1 d D U . . .
F3_2 F 0.7722(3) -0.13577(13) 0.52243(15) 0.0627(9) Uani 1 1 d D U . . .
C3_2 C 0.7171(4) -0.0593(3) 0.60098(18) 0.0559(14) Uani 1 1 d D U . . .
F4_2 F 0.7661(3) -0.02221(19) 0.62580(13) 0.0774(13) Uani 1 1 d D U . . .
F5_2 F 0.7580(3) -0.10569(19) 0.61298(14) 0.0789(12) Uani 1 1 d D U . . .
F6_2 F 0.6240(2) -0.06168(19) 0.61610(13) 0.0720(12) Uani 1 1 d D U . . .
C4_2 C 0.6534(4) -0.0072(2) 0.5302(2) 0.0534(13) Uani 1 1 d D U . . .
F7_2 F 0.6597(3) 0.03231(17) 0.56205(19) 0.0857(14) Uani 1 1 d D U . . .
F8_2 F 0.5600(2) -0.0267(2) 0.53076(16) 0.0806(13) Uani 1 1 d D U . . .
F9_2 F 0.6717(3) 0.01010(15) 0.48558(15) 0.0678(11) Uani 1 1 d D U . . .
O1_3 O 0.8948(3) 0.06561(12) 0.56207(15) 0.0321(9) Uani 0.930(4) 1 d D U P A 1
C1_3 C 0.9180(4) 0.11317(17) 0.58324(17) 0.0356(11) Uani 0.930(4) 1 d D U P A 1
C2_3 C 0.9694(4) 0.10653(18) 0.63425(17) 0.0369(11) Uani 0.930(4) 1 d D U P A 1
F1_3 F 1.0625(3) 0.09303(14) 0.62806(14) 0.0495(9) Uani 0.930(4) 1 d D U P A 1
F2_3 F 0.9699(3) 0.15043(12) 0.66054(12) 0.0493(9) Uani 0.930(4) 1 d D U P A 1
F3_3 F 0.9231(3) 0.06854(13) 0.65968(13) 0.0422(9) Uani 0.930(4) 1 d D U P A 1
C3_3 C 0.8198(4) 0.1419(2) 0.58992(19) 0.0438(12) Uani 0.930(4) 1 d D U P A 1
F4_3 F 0.7631(3) 0.13763(16) 0.54994(14) 0.0603(11) Uani 0.930(4) 1 d D U P A 1
F5_3 F 0.7670(3) 0.1198(2) 0.62555(15) 0.0576(11) Uani 0.930(4) 1 d D U P A 1
F6_3 F 0.8352(3) 0.19284(13) 0.59992(16) 0.0630(11) Uani 0.930(4) 1 d D U P A 1
C4_3 C 0.9865(5) 0.14694(19) 0.54904(19) 0.0467(13) Uani 0.930(4) 1 d D U P A 1
F7_3 F 0.9368(4) 0.16440(15) 0.51083(13) 0.0597(12) Uani 0.930(4) 1 d D U P A 1
F8_3 F 1.0302(3) 0.18744(14) 0.57233(15) 0.0630(11) Uani 0.930(4) 1 d D U P A 1
F9_3 F 1.0573(3) 0.11683(15) 0.53207(14) 0.0572(10) Uani 0.930(4) 1 d D U P A 1
O1_4 O 0.9161(2) 0.47205(11) 0.41401(10) 0.0244(6) Uani 1 1 d D U . . .
C1_4 C 0.8862(3) 0.45899(16) 0.36811(14) 0.0297(8) Uani 1 1 d D U . . .
C2_4 C 0.7771(3) 0.43733(16) 0.36792(14) 0.0300(9) Uani 1 1 d D U . . .
F1_4 F 0.7155(2) 0.47613(11) 0.37447(10) 0.0412(6) Uani 1 1 d D U . . .
F2_4 F 0.7504(2) 0.41261(12) 0.32639(10) 0.0459(7) Uani 1 1 d D U . . .
F3_4 F 0.7621(2) 0.40343(11) 0.40432(10) 0.0412(7) Uani 1 1 d D U . . .
C3_4 C 0.9518(4) 0.4168(2) 0.34637(18) 0.0513(13) Uani 1 1 d D U . . .
F4_4 F 1.0457(2) 0.42559(18) 0.35874(13) 0.0712(11) Uani 1 1 d D U . . .
F5_4 F 0.9266(3) 0.36890(14) 0.36449(13) 0.0660(10) Uani 1 1 d D U . . .
F6_4 F 0.9443(3) 0.41353(19) 0.29801(12) 0.0736(12) Uani 1 1 d D U . . .
C4_4 C 0.8946(4) 0.5099(2) 0.33642(16) 0.0465(12) Uani 1 1 d D U . . .
F7_4 F 0.9894(3) 0.52082(19) 0.32635(13) 0.0804(14) Uani 1 1 d D U . . .
F8_4 F 0.8452(2) 0.50392(14) 0.29399(10) 0.0581(9) Uani 1 1 d D U . . .
F9_4 F 0.8585(3) 0.55032(12) 0.35931(12) 0.0568(9) Uani 1 1 d D U . . .
O1_5 O 0.8116(11) 0.4536(7) 0.5064(8) 0.024(3) Uani 0.548(6) 1 d D U P B 1
C1_5 C 0.7392(7) 0.4784(3) 0.5308(3) 0.024(2) Uani 0.548(6) 1 d D U P B 1
C2_5 C 0.7435(5) 0.5380(3) 0.5181(3) 0.0322(16) Uani 0.548(6) 1 d D U P B 1
F1_5 F 0.8184(6) 0.5623(3) 0.5405(3) 0.0437(18) Uani 0.548(6) 1 d D U P B 1
F2_5 F 0.6609(10) 0.5615(5) 0.5309(4) 0.046(3) Uani 0.548(6) 1 d D U P B 1
F3_5 F 0.7528(12) 0.5462(7) 0.4703(4) 0.044(2) Uani 0.548(6) 1 d D U P B 1
C3_5 C 0.6370(5) 0.4536(3) 0.5153(3) 0.0319(16) Uani 0.548(6) 1 d D U P B 1
F4_5 F 0.6389(15) 0.4008(4) 0.5146(5) 0.040(2) Uani 0.548(6) 1 d D U P B 1
F5_5 F 0.6098(5) 0.4699(3) 0.4713(2) 0.0484(16) Uani 0.548(6) 1 d D U P B 1
F6_5 F 0.5657(11) 0.4654(9) 0.5457(6) 0.047(3) Uani 0.548(6) 1 d D U P B 1
C4_5 C 0.7555(6) 0.4704(3) 0.5862(3) 0.0362(18) Uani 0.548(6) 1 d D U P B 1
F7_5 F 0.7231(6) 0.4227(3) 0.6010(2) 0.0444(17) Uani 0.548(6) 1 d D U P B 1
F8_5 F 0.7099(8) 0.5057(3) 0.6131(3) 0.0442(19) Uani 0.548(6) 1 d D U P B 1
F9_5 F 0.8522(9) 0.4721(7) 0.5946(7) 0.049(3) Uani 0.548(6) 1 d D U P B 1
O1_6 O 0.9704(2) 0.39244(10) 0.47829(10) 0.0239(6) Uani 1 1 d D U . . .
C1_6 C 0.9759(3) 0.34589(14) 0.50244(14) 0.0243(8) Uani 1 1 d D U . . .
C2_6 C 1.0379(3) 0.35362(17) 0.55002(17) 0.0356(10) Uani 1 1 d D U . . .
F1_6 F 1.1335(2) 0.35818(13) 0.54002(13) 0.0535(8) Uani 1 1 d D U . . .
F2_6 F 1.0236(2) 0.31435(11) 0.58120(11) 0.0480(7) Uani 1 1 d D U . . .
F3_6 F 1.0115(2) 0.39786(11) 0.57240(10) 0.0463(7) Uani 1 1 d D U . . .
C3_6 C 0.8712(3) 0.32300(14) 0.51550(14) 0.0271(8) Uani 1 1 d D U . . .
F4_6 F 0.80806(19) 0.33029(10) 0.47921(10) 0.0351(6) Uani 1 1 d D U . . .
F5_6 F 0.8360(2) 0.34695(10) 0.55454(9) 0.0342(6) Uani 1 1 d D U . . .
F6_6 F 0.8715(2) 0.27147(9) 0.52481(11) 0.0396(6) Uani 1 1 d D U . . .
C4_6 C 1.0275(4) 0.30667(17) 0.46843(17) 0.0386(10) Uani 1 1 d D U . . .
F7_6 F 0.9644(3) 0.28748(12) 0.43432(11) 0.0514(8) Uani 1 1 d D U . . .
F8_6 F 1.0616(2) 0.26565(10) 0.49257(14) 0.0551(9) Uani 1 1 d D U . . .
F9_6 F 1.1027(2) 0.33056(10) 0.44525(12) 0.0482(8) Uani 1 1 d D U . . .
O1_9 O 0.1190(10) 0.4383(3) 0.0621(5) 0.031(2) Uani 0.628(6) 1 d D U P C 1
C1_9 C 0.1008(6) 0.3904(4) 0.0829(3) 0.0303(19) Uani 0.628(6) 1 d D U P C 1
C2_9 C 0.1241(7) 0.3919(4) 0.1387(3) 0.044(2) Uani 0.628(6) 1 d D U P C 1
F1_9 F 0.2213(4) 0.3976(3) 0.1461(2) 0.0609(16) Uani 0.628(6) 1 d D U P C 1
F2_9 F 0.0879(7) 0.3487(4) 0.1623(4) 0.054(2) Uani 0.628(6) 1 d D U P C 1
F3_9 F 0.0866(5) 0.4334(2) 0.15974(17) 0.0535(16) Uani 0.628(6) 1 d D U P C 1
C3_9 C -0.0062(6) 0.3700(4) 0.0747(3) 0.042(2) Uani 0.628(6) 1 d D U P C 1
F4_9 F -0.0382(4) 0.3827(2) 0.0306(2) 0.0588(18) Uani 0.628(6) 1 d D U P C 1
F5_9 F -0.0662(4) 0.3934(2) 0.1063(2) 0.0581(16) Uani 0.628(6) 1 d D U P C 1
F6_9 F -0.0181(11) 0.3179(4) 0.0793(4) 0.051(2) Uani 0.628(6) 1 d D U P C 1
C4_9 C 0.1724(7) 0.3525(4) 0.0576(3) 0.044(2) Uani 0.628(6) 1 d D U P C 1
F7_9 F 0.1395(6) 0.3401(2) 0.0129(2) 0.0653(18) Uani 0.628(6) 1 d D U P C 1
F8_9 F 0.1843(12) 0.3087(4) 0.0835(5) 0.060(3) Uani 0.628(6) 1 d D U P C 1
F9_9 F 0.2622(4) 0.3755(2) 0.0529(3) 0.0583(16) Uani 0.628(6) 1 d D U P C 1
O1_10 O 0.0205(3) 0.52583(16) 0.09925(12) 0.0450(9) Uani 1 1 d D U . . .
C1_10 C -0.0505(3) 0.55497(18) 0.12027(15) 0.0354(10) Uani 1 1 d D U . . .
C2_10 C -0.0221(4) 0.6142(2) 0.11596(19) 0.0514(13) Uani 1 1 d D U . . .
F1_10 F 0.0474(3) 0.62931(16) 0.14885(14) 0.0737(12) Uani 1 1 d D U . . .
F2_10 F -0.0986(3) 0.64458(14) 0.12346(14) 0.0681(10) Uani 1 1 d D U . . .
F3_10 F 0.0142(3) 0.62543(15) 0.07206(12) 0.0668(11) Uani 1 1 d D U . . .
C3_10 C -0.1514(4) 0.54342(19) 0.09416(18) 0.0402(10) Uani 1 1 d D U . . .
F4_10 F -0.1647(2) 0.49213(12) 0.08646(12) 0.0496(8) Uani 1 1 d D U . . .
F5_10 F -0.1532(2) 0.56677(13) 0.05094(12) 0.0507(8) Uani 1 1 d D U . . .
F6_10 F -0.2270(2) 0.55905(14) 0.11984(13) 0.0546(8) Uani 1 1 d D U . . .
C4_10 C -0.0564(4) 0.5385(2) 0.17455(17) 0.0443(11) Uani 1 1 d D U . . .
F7_10 F -0.1034(3) 0.49212(13) 0.17980(12) 0.0543(8) Uani 1 1 d D U . . .
F8_10 F -0.1037(3) 0.57321(14) 0.20084(11) 0.0666(11) Uani 1 1 d D U . . .
F9_10 F 0.0342(3) 0.53513(15) 0.19367(11) 0.0571(9) Uani 1 1 d D U . . .
O1_11 O 0.1791(2) 0.53785(12) 0.03042(11) 0.0301(7) Uani 1 1 d D U . . .
C1_11 C 0.2717(3) 0.55740(17) 0.04129(15) 0.0308(9) Uani 1 1 d D U . . .
C2_11 C 0.3496(4) 0.5188(2) 0.0237(2) 0.0492(12) Uani 1 1 d D U . . .
F1_11 F 0.3543(3) 0.47764(14) 0.05405(16) 0.0671(10) Uani 1 1 d D U . . .
F2_11 F 0.4401(2) 0.54217(18) 0.02137(15) 0.0734(11) Uani 1 1 d D U . . .
F3_11 F 0.3280(2) 0.50064(16) -0.02105(13) 0.0613(9) Uani 1 1 d D U . . .
C3_11 C 0.2867(4) 0.6110(2) 0.0134(2) 0.0506(13) Uani 1 1 d D U . . .
F4_11 F 0.2099(3) 0.64076(12) 0.02009(13) 0.0559(8) Uani 1 1 d D U . . .
F5_11 F 0.2968(3) 0.60064(17) -0.03438(12) 0.0679(11) Uani 1 1 d D U . . .
F6_11 F 0.3664(3) 0.63776(15) 0.03052(15) 0.0732(12) Uani 1 1 d D U . . .
C4_11 C 0.2869(4) 0.5662(2) 0.09703(17) 0.0448(11) Uani 1 1 d D U . . .
F7_11 F 0.2429(3) 0.61045(15) 0.11095(13) 0.0658(10) Uani 1 1 d D U . . .
F8_11 F 0.3821(2) 0.56966(15) 0.10979(12) 0.0582(9) Uani 1 1 d D U . . .
F9_11 F 0.2459(3) 0.52633(14) 0.12179(11) 0.0556(9) Uani 1 1 d D U . . .
C1_13 C -0.7587(3) 0.70897(15) 0.28921(16) 0.0289(8) Uani 1 1 d D U . . .
C2_13 C -0.7554(3) 0.67957(16) 0.24707(14) 0.0269(8) Uani 1 1 d D U . . .
C3_13 C -0.8064(3) 0.63233(19) 0.24220(16) 0.0354(10) Uani 1 1 d D U . . .
H3_13 H -0.804065 0.612473 0.212793 0.043 Uiso 1 1 calc R U . . .
C4_13 C -0.8610(4) 0.6147(2) 0.28150(16) 0.0411(11) Uani 1 1 d D U . . .
H4_13 H -0.897763 0.582073 0.279413 0.049 Uiso 1 1 calc R U . . .
C5_13 C -0.8632(4) 0.64379(19) 0.32400(16) 0.0415(11) Uani 1 1 d D U . . .
H5_13 H -0.901434 0.630719 0.350817 0.050 Uiso 1 1 calc R U . . .
C6_13 C -0.8106(4) 0.69193(18) 0.32851(16) 0.0357(10) Uani 1 1 d D U . . .
H6_13 H -0.811398 0.711814 0.357939 0.043 Uiso 1 1 calc R U . . .
F1_13 F -0.7041(2) 0.75609(10) 0.28929(11) 0.0383(6) Uani 1 1 d D U . . .
F2_13 F -0.69806(19) 0.70013(10) 0.20976(10) 0.0322(5) Uani 1 1 d D U . . .
C1_14 C -0.4463(3) 0.88857(17) 0.27672(16) 0.0333(10) Uani 1 1 d D U . . .
C2_14 C -0.5207(3) 0.87988(16) 0.30925(16) 0.0324(9) Uani 1 1 d D U . . .
C3_14 C -0.5203(4) 0.9031(2) 0.35416(19) 0.0451(12) Uani 1 1 d D U . . .
H3_14 H -0.573844 0.897464 0.376217 0.054 Uiso 1 1 calc R U . . .
C4_14 C -0.4388(4) 0.9353(2) 0.3665(2) 0.0511(13) Uani 1 1 d D U . . .
H4_14 H -0.435782 0.952240 0.397431 0.061 Uiso 1 1 calc R U . . .
C5_14 C -0.3629(4) 0.9426(2) 0.3342(2) 0.0538(14) Uani 1 1 d D U . . .
H5_14 H -0.307009 0.964271 0.343587 0.065 Uiso 1 1 calc R U . . .
C6_14 C -0.3644(3) 0.91977(18) 0.2885(2) 0.0429(11) Uani 1 1 d D U . . .
H6_14 H -0.311284 0.925340 0.266140 0.052 Uiso 1 1 calc R U . . .
F1_14 F -0.4556(2) 0.86405(10) 0.23164(10) 0.0356(6) Uani 1 1 d D U . . .
F2_14 F -0.5989(2) 0.84721(11) 0.29449(11) 0.0394(6) Uani 1 1 d D U . . .
C1_15 C 0.4778(3) 0.38491(18) 0.19383(16) 0.0325(9) Uani 1 1 d D U . . .
C2_15 C 0.5604(3) 0.39171(15) 0.22271(14) 0.0266(8) Uani 1 1 d D U . . .
C3_15 C 0.6379(3) 0.42440(16) 0.20965(18) 0.0355(9) Uani 1 1 d D U . . .
H3_15 H 0.694627 0.429245 0.229940 0.043 Uiso 1 1 calc R U . . .
C4_15 C 0.6303(4) 0.45047(19) 0.16508(19) 0.0413(11) Uani 1 1 d D U . . .
H4_15 H 0.683666 0.473103 0.154378 0.050 Uiso 1 1 calc R U . . .
C5_15 C 0.5474(4) 0.4442(2) 0.1362(2) 0.0470(12) Uani 1 1 d D U . . .
H5_15 H 0.543365 0.463337 0.106401 0.056 Uiso 1 1 calc R U . . .
C6_15 C 0.4696(4) 0.4103(2) 0.15015(19) 0.0458(12) Uani 1 1 d D U . . .
H6_15 H 0.412723 0.404934 0.130056 0.055 Uiso 1 1 calc R U . . .
F1_15 F 0.40455(19) 0.35044(10) 0.21015(10) 0.0363(6) Uani 1 1 d D U . . .
F2_15 F 0.56200(19) 0.36388(10) 0.26574(9) 0.0319(5) Uani 1 1 d D U . . .
C1_16 C 0.2540(3) 0.18178(16) 0.25678(15) 0.0279(9) Uani 1 1 d D U . . .
C2_16 C 0.2355(3) 0.21658(15) 0.21965(14) 0.0258(8) Uani 1 1 d D U . . .
C3_16 C 0.1668(3) 0.20521(17) 0.18415(16) 0.0331(9) Uani 1 1 d D U . . .
H3_16 H 0.154705 0.229532 0.158651 0.040 Uiso 1 1 calc R U . . .
C4_16 C 0.1154(4) 0.15694(19) 0.18668(17) 0.0379(10) Uani 1 1 d D U . . .
H4_16 H 0.067604 0.147640 0.162360 0.046 Uiso 1 1 calc R U . . .
C5_16 C 0.1331(4) 0.12211(19) 0.22427(16) 0.0370(10) Uani 1 1 d D U . . .
H5_16 H 0.096150 0.089484 0.225758 0.044 Uiso 1 1 calc R U . . .
C6_16 C 0.2038(3) 0.13393(18) 0.25982(17) 0.0333(10) Uani 1 1 d D U . . .
H6_16 H 0.216802 0.109753 0.285309 0.040 Uiso 1 1 calc R U . . .
F1_16 F 0.3237(2) 0.19694(10) 0.29089(10) 0.0366(6) Uani 1 1 d D U . . .
F2_16 F 0.28919(19) 0.26362(10) 0.22049(9) 0.0328(6) Uani 1 1 d D U . . .
C1_17 C 0.6290(3) 0.25205(15) 0.36691(15) 0.0288(8) Uani 1 1 d D U . . .
C2_17 C 0.5654(3) 0.20951(17) 0.37121(16) 0.0327(9) Uani 1 1 d D U . . .
C3_17 C 0.5829(4) 0.16954(19) 0.40351(18) 0.0397(11) Uani 1 1 d D U . . .
H3_17 H 0.537484 0.140162 0.406817 0.048 Uiso 1 1 calc R U . . .
C4_17 C 0.6682(4) 0.17338(19) 0.43096(19) 0.0403(11) Uani 1 1 d D U . . .
H4_17 H 0.682005 0.146367 0.453712 0.048 Uiso 1 1 calc R U . . .
C5_17 C 0.7342(4) 0.21626(18) 0.42574(18) 0.0415(11) Uani 1 1 d D U . . .
H5_17 H 0.793561 0.217753 0.444391 0.050 Uiso 1 1 calc R U . . .
C6_17 C 0.7153(4) 0.25692(18) 0.39386(17) 0.0372(10) Uani 1 1 d D U . . .
H6_17 H 0.759619 0.286779 0.390642 0.045 Uiso 1 1 calc R U . . .
F1_17 F 0.60366(19) 0.29114(10) 0.33399(9) 0.0333(6) Uani 1 1 d D U . . .
F2_17 F 0.4802(2) 0.20943(11) 0.34318(11) 0.0416(7) Uani 1 1 d D U . . .
O1_18 O -0.4479(3) 0.71055(17) 0.35538(11) 0.0460(9) Uani 1 1 d D U . . .
C1_18 C -0.4324(3) 0.72367(18) 0.40267(16) 0.0382(10) Uani 1 1 d D U . . .
C2_18 C -0.3863(4) 0.6760(2) 0.42951(18) 0.0467(12) Uani 1 1 d D U . . .
F1_18 F -0.4553(3) 0.63867(14) 0.44037(14) 0.0634(9) Uani 1 1 d D U . . .
F2_18 F -0.3438(3) 0.69041(14) 0.47201(11) 0.0560(8) Uani 1 1 d D U . . .
F3_18 F -0.3186(3) 0.65511(14) 0.40221(13) 0.0578(8) Uani 1 1 d D U . . .
C3_18 C -0.3582(5) 0.7713(2) 0.4074(2) 0.0577(14) Uani 1 1 d D U . . .
F4_18 F -0.3768(3) 0.80604(14) 0.37187(16) 0.0780(12) Uani 1 1 d D U . . .
F5_18 F -0.2653(3) 0.75791(15) 0.40252(13) 0.0626(9) Uani 1 1 d D U . . .
F6_18 F -0.3656(4) 0.79526(16) 0.44993(16) 0.0951(16) Uani 1 1 d D U . . .
C4_18 C -0.5321(4) 0.7354(2) 0.42548(19) 0.0569(14) Uani 1 1 d D U . . .
F7_18 F -0.5609(4) 0.78277(17) 0.41013(16) 0.0825(13) Uani 1 1 d D U . . .
F8_18 F -0.5284(3) 0.73663(17) 0.47401(12) 0.0717(11) Uani 1 1 d D U . . .
F9_18 F -0.6018(3) 0.69986(17) 0.41154(14) 0.0656(10) Uani 1 1 d D U . . .
O1_19 O -0.2846(3) 0.7267(2) 0.2948(3) 0.0400(15) Uani 0.837(4) 1 d D U P D 1
C1_19 C -0.2035(4) 0.7389(2) 0.26879(19) 0.0319(12) Uani 0.837(4) 1 d D U P D 1
C2_19 C -0.2135(4) 0.7128(2) 0.2175(2) 0.0435(13) Uani 0.837(4) 1 d D U P D 1
F1_19 F -0.2017(3) 0.66143(15) 0.22047(19) 0.0637(12) Uani 0.837(4) 1 d D U P D
1
F2_19 F -0.1500(3) 0.73414(18) 0.18488(15) 0.0566(11) Uani 0.837(4) 1 d D U P D
1
F3_19 F -0.3057(3) 0.71964(17) 0.19967(13) 0.0501(10) Uani 0.837(4) 1 d D U P D
1
C3_19 C -0.1857(4) 0.7992(2) 0.2619(2) 0.0431(13) Uani 0.837(4) 1 d D U P D 1
F4_19 F -0.1990(3) 0.82384(16) 0.30419(15) 0.0541(10) Uani 0.837(4) 1 d D U P D
1
F5_19 F -0.2515(3) 0.81733(17) 0.22972(19) 0.0571(12) Uani 0.837(4) 1 d D U P D
1
F6_19 F -0.0949(3) 0.81231(15) 0.24660(17) 0.0531(11) Uani 0.837(4) 1 d D U P D
1
C4_19 C -0.1128(4) 0.7163(2) 0.2946(2) 0.0495(15) Uani 0.837(4) 1 d D U P D 1
F7_19 F -0.0858(3) 0.74699(18) 0.33282(18) 0.0680(14) Uani 0.837(4) 1 d D U P D
1
F8_19 F -0.0360(3) 0.7131(2) 0.2664(2) 0.0742(16) Uani 0.837(4) 1 d D U P D 1
F9_19 F -0.1365(5) 0.6682(2) 0.3128(2) 0.0674(16) Uani 0.837(4) 1 d D U P D 1
O1_20 O -0.4317(4) 0.65040(14) 0.26770(17) 0.0505(12) Uani 0.860(4) 1 d D U P D
1
C1_20 C -0.4617(4) 0.59901(18) 0.26960(18) 0.0287(11) Uani 0.860(4) 1 d D U P D
1
C2_20 C -0.5077(4) 0.5843(2) 0.21919(18) 0.0418(13) Uani 0.860(4) 1 d D U P D 1
F1_20 F -0.5941(5) 0.6062(3) 0.21304(19) 0.0659(13) Uani 0.860(4) 1 d D U P D 1
F2_20 F -0.5227(3) 0.53238(13) 0.21321(15) 0.0503(9) Uani 0.860(4) 1 d D U P D
1
F3_20 F -0.4513(4) 0.60087(16) 0.18298(13) 0.0589(11) Uani 0.860(4) 1 d D U P D
1
C3_20 C -0.3730(4) 0.5642(2) 0.27995(18) 0.0354(11) Uani 0.860(4) 1 d D U P D 1
F4_20 F -0.3173(3) 0.5846(2) 0.31543(16) 0.0589(13) Uani 0.860(4) 1 d D U P D 1
F5_20 F -0.3160(3) 0.55981(15) 0.24117(13) 0.0457(9) Uani 0.860(4) 1 d D U P D
1
F6_20 F -0.4046(3) 0.51462(18) 0.2929(2) 0.0500(12) Uani 0.860(4) 1 d D U P D 1
C4_20 C -0.5406(4) 0.58971(18) 0.30995(18) 0.0316(11) Uani 0.860(4) 1 d D U P D
1
F7_20 F -0.5003(3) 0.58511(14) 0.35363(11) 0.0411(8) Uani 0.860(4) 1 d D U P D
1
F8_20 F -0.5982(3) 0.54710(14) 0.30167(15) 0.0492(10) Uani 0.860(4) 1 d D U P D
1
F9_20 F -0.5988(2) 0.63096(13) 0.31180(12) 0.0386(8) Uani 0.860(4) 1 d D U P D
1
O1_21 O 0.0867(5) 0.0344(3) -0.0885(2) 0.0348(14) Uani 0.678(5) 1 d D U P E 1
C1_21 C 0.0514(5) 0.0287(3) -0.1349(3) 0.0328(16) Uani 0.678(5) 1 d D U P E 1
C2_21 C -0.0617(5) 0.0189(3) -0.1394(3) 0.0508(18) Uani 0.678(5) 1 d D U P E 1
F1_21 F -0.0905(5) -0.0294(2) -0.1265(3) 0.089(2) Uani 0.678(5) 1 d D U P E 1
F2_21 F -0.0978(4) 0.0273(3) -0.1811(2) 0.0676(17) Uani 0.678(5) 1 d D U P E 1
F3_21 F -0.1027(4) 0.0501(3) -0.1069(2) 0.0707(18) Uani 0.678(5) 1 d D U P E 1
C3_21 C 0.0850(6) 0.0784(3) -0.1640(3) 0.056(2) Uani 0.678(5) 1 d D U P E 1
F4_21 F 0.1742(7) 0.0949(4) -0.1502(4) 0.083(2) Uani 0.678(5) 1 d D U P E 1
F5_21 F 0.0256(6) 0.1181(3) -0.1544(4) 0.089(2) Uani 0.678(5) 1 d D U P E 1
F6_21 F 0.0788(7) 0.0719(4) -0.2115(2) 0.080(2) Uani 0.678(5) 1 d D U P E 1
C4_21 C 0.1008(6) -0.0205(3) -0.1562(3) 0.048(2) Uani 0.678(5) 1 d D U P E 1
F7_21 F 0.1954(4) -0.0073(3) -0.1636(3) 0.089(2) Uani 0.678(5) 1 d D U P E 1
F8_21 F 0.0609(12) -0.0360(7) -0.1981(4) 0.070(2) Uani 0.678(5) 1 d D U P E 1
F9_21 F 0.0949(7) -0.0599(3) -0.1261(4) 0.077(2) Uani 0.678(5) 1 d D U P E 1
O1_22 O 0.1861(6) 0.0485(6) -0.0048(5) 0.076(4) Uani 0.653(6) 1 d D U P E 1
C1_22 C 0.2771(7) 0.0308(3) 0.0016(3) 0.041(2) Uani 0.653(6) 1 d D U P E 1
C2_22 C 0.3227(9) 0.0498(4) 0.0508(4) 0.072(3) Uani 0.653(6) 1 d D U P E 1
F1_22 F 0.3345(8) 0.1023(2) 0.0517(4) 0.118(4) Uani 0.653(6) 1 d D U P E 1
F2_22 F 0.4103(8) 0.0290(7) 0.0600(7) 0.090(3) Uani 0.653(6) 1 d D U P E 1
F3_22 F 0.2680(8) 0.0369(4) 0.0886(3) 0.109(3) Uani 0.653(6) 1 d D U P E 1
C3_22 C 0.2810(7) -0.0294(3) -0.0007(3) 0.051(2) Uani 0.653(6) 1 d D U P E 1
F4_22 F 0.2219(6) -0.0479(2) -0.0360(2) 0.0663(18) Uani 0.653(6) 1 d D U P E 1
F5_22 F 0.2530(6) -0.0505(2) 0.0411(2) 0.092(3) Uani 0.653(6) 1 d D U P E 1
F6_22 F 0.3708(9) -0.0447(7) -0.0103(6) 0.087(3) Uani 0.653(6) 1 d D U P E 1
C4_22 C 0.3385(8) 0.0551(4) -0.0408(4) 0.073(3) Uani 0.653(6) 1 d D U P E 1
F7_22 F 0.3194(6) 0.0289(4) -0.0818(3) 0.100(3) Uani 0.653(6) 1 d D U P E 1
F8_22 F 0.4328(8) 0.0613(7) -0.0276(7) 0.128(4) Uani 0.653(6) 1 d D U P E 1
F9_22 F 0.3162(9) 0.1058(3) -0.0484(4) 0.103(3) Uani 0.653(6) 1 d D U P E 1
O1_23 O 0.0089(4) 0.10501(16) -0.0153(2) 0.0379(12) Uani 0.887(4) 1 d D U P E 1
C1_23 C 0.0098(4) 0.15612(19) -0.00217(18) 0.0296(10) Uani 0.887(4) 1 d D U P E
1
C2_23 C 0.0817(5) 0.1664(2) 0.0417(2) 0.0506(14) Uani 0.887(4) 1 d D U P E 1
F1_23 F 0.1752(3) 0.17269(16) 0.0264(2) 0.0660(12) Uani 0.887(4) 1 d D U P E 1
F2_23 F 0.0623(4) 0.20891(15) 0.06700(16) 0.0750(15) Uani 0.887(4) 1 d D U P E
1
F3_23 F 0.0790(4) 0.12536(17) 0.07181(14) 0.0696(13) Uani 0.887(4) 1 d D U P E
1
C3_23 C -0.0964(4) 0.1689(2) 0.0140(2) 0.0434(12) Uani 0.887(4) 1 d D U P E 1
F4_23 F -0.1615(3) 0.15030(15) -0.01849(18) 0.0575(10) Uani 0.887(4) 1 d D U P
E 1
F5_23 F -0.1178(3) 0.14780(16) 0.05624(16) 0.0609(12) Uani 0.887(4) 1 d D U P E
1
F6_23 F -0.1060(3) 0.22100(13) 0.01732(18) 0.0618(12) Uani 0.887(4) 1 d D U P E
1
C4_23 C 0.0431(4) 0.1913(2) -0.0454(2) 0.0460(13) Uani 0.887(4) 1 d D U P E 1
F7_23 F -0.0289(4) 0.1926(2) -0.07881(15) 0.0697(12) Uani 0.887(4) 1 d D U P E
1
F8_23 F 0.0662(4) 0.24091(14) -0.03080(18) 0.0698(13) Uani 0.887(4) 1 d D U P E
1
F9_23 F 0.1208(3) 0.17146(18) -0.06718(15) 0.0590(11) Uani 0.887(4) 1 d D U P E
1
O1_24 O 0.5585(5) 0.1468(2) 0.2176(4) 0.0386(18) Uani 0.656(4) 1 d D U P F 1
C1_24 C 0.5740(5) 0.0956(3) 0.2300(2) 0.0301(14) Uani 0.656(4) 1 d D U P F 1
C2_24 C 0.5770(6) 0.0612(3) 0.1830(3) 0.0486(18) Uani 0.656(4) 1 d D U P F 1
F1_24 F 0.4857(5) 0.0546(2) 0.1645(2) 0.0696(18) Uani 0.656(4) 1 d D U P F 1
F2_24 F 0.6094(9) 0.0134(3) 0.1934(6) 0.075(2) Uani 0.656(4) 1 d D U P F 1
F3_24 F 0.6347(6) 0.0846(4) 0.1508(3) 0.071(2) Uani 0.656(4) 1 d D U P F 1
C3_24 C 0.6748(6) 0.0914(2) 0.2577(2) 0.0426(16) Uani 0.656(4) 1 d D U P F 1
F4_24 F 0.6829(4) 0.12943(19) 0.29192(16) 0.0609(15) Uani 0.656(4) 1 d D U P F
1
F5_24 F 0.7489(3) 0.09878(18) 0.22769(19) 0.0497(12) Uani 0.656(4) 1 d D U P F
1
F6_24 F 0.6825(4) 0.04532(19) 0.2802(2) 0.0740(19) Uani 0.656(4) 1 d D U P F 1
C4_24 C 0.4888(7) 0.0750(4) 0.2637(4) 0.057(2) Uani 0.656(4) 1 d D U P F 1
F7_24 F 0.4999(7) 0.0982(3) 0.3081(3) 0.094(3) Uani 0.656(4) 1 d D U P F 1
F8_24 F 0.4910(11) 0.0225(3) 0.2689(6) 0.068(2) Uani 0.656(4) 1 d D U P F 1
F9_24 F 0.4044(4) 0.0888(2) 0.2466(4) 0.087(2) Uani 0.656(4) 1 d D U P F 1
O1_25 O 0.7218(3) 0.2180(2) 0.22062(18) 0.0271(10) Uani 0.677(4) 1 d D U P F 1
C1_25 C 0.8109(5) 0.2433(2) 0.2136(2) 0.0273(14) Uani 0.677(4) 1 d D U P F 1
C2_25 C 0.8811(5) 0.2280(3) 0.2563(2) 0.0440(16) Uani 0.677(4) 1 d D U P F 1
F1_25 F 0.9116(4) 0.1790(2) 0.2482(2) 0.0577(15) Uani 0.677(4) 1 d D U P F 1
F2_25 F 0.9605(3) 0.2599(3) 0.2590(2) 0.0668(16) Uani 0.677(4) 1 d D U P F 1
F3_25 F 0.8348(4) 0.2286(3) 0.29836(15) 0.0632(16) Uani 0.677(4) 1 d D U P F 1
C3_25 C 0.7984(5) 0.3039(3) 0.2143(3) 0.0452(15) Uani 0.677(4) 1 d D U P F 1
F4_25 F 0.7195(3) 0.31614(17) 0.1881(2) 0.0576(14) Uani 0.677(4) 1 d D U P F 1
F5_25 F 0.7787(5) 0.3207(2) 0.2598(2) 0.0659(16) Uani 0.677(4) 1 d D U P F 1
F6_25 F 0.8747(4) 0.33179(18) 0.1984(2) 0.0636(16) Uani 0.677(4) 1 d D U P F 1
C4_25 C 0.8550(6) 0.2276(3) 0.1636(3) 0.0344(16) Uani 0.677(4) 1 d D U P F 1
F7_25 F 0.8112(3) 0.2524(2) 0.12702(16) 0.0457(11) Uani 0.677(4) 1 d D U P F 1
F8_25 F 0.9518(5) 0.2415(3) 0.1616(4) 0.0459(16) Uani 0.677(4) 1 d D U P F 1
F9_25 F 0.8409(5) 0.17637(16) 0.15668(18) 0.0534(14) Uani 0.677(4) 1 d D U P F
1
O1_26 O 0.5937(6) 0.2217(4) 0.1385(3) 0.0357(14) Uani 0.618(3) 1 d D U P F 1
C1_26 C 0.5391(6) 0.2248(3) 0.0978(3) 0.0303(15) Uani 0.618(3) 1 d D U P F 1
C2_26 C 0.5517(6) 0.1735(3) 0.0681(3) 0.0467(17) Uani 0.618(3) 1 d D U P F 1
F1_26 F 0.6453(5) 0.1629(3) 0.0635(3) 0.0647(18) Uani 0.618(3) 1 d D U P F 1
F2_26 F 0.5145(7) 0.1787(4) 0.0230(3) 0.077(2) Uani 0.618(3) 1 d D U P F 1
F3_26 F 0.5051(5) 0.1333(2) 0.0886(3) 0.0613(16) Uani 0.618(3) 1 d D U P F 1
C3_26 C 0.4286(6) 0.2293(3) 0.1098(3) 0.0377(16) Uani 0.618(3) 1 d D U P F 1
F4_26 F 0.4092(11) 0.2773(4) 0.1258(5) 0.0585(19) Uani 0.618(3) 1 d D U P F 1
F5_26 F 0.4017(5) 0.1966(3) 0.1459(3) 0.0488(19) Uani 0.618(3) 1 d D U P F 1
F6_26 F 0.3676(5) 0.2195(3) 0.0722(3) 0.0546(16) Uani 0.618(3) 1 d D U P F 1
C4_26 C 0.5755(5) 0.2731(3) 0.0670(3) 0.0413(16) Uani 0.618(3) 1 d D U P F 1
F7_26 F 0.5904(6) 0.3146(2) 0.0947(3) 0.0632(17) Uani 0.618(3) 1 d D U P F 1
F8_26 F 0.5117(5) 0.2846(3) 0.0321(3) 0.084(2) Uani 0.618(3) 1 d D U P F 1
F9_26 F 0.6624(5) 0.2645(3) 0.0466(3) 0.062(2) Uani 0.618(3) 1 d D U P F 1
C1_27 C 0.3174(4) 0.29663(18) 0.38263(16) 0.0373(11) Uani 1 1 d . . . . .
C2_27 C 0.2429(4) 0.3010(2) 0.34759(17) 0.0378(11) Uani 1 1 d . . . . .
C3_27 C 0.2437(4) 0.3441(2) 0.31558(17) 0.0381(11) Uani 1 1 d . . . . .
C4_27 C 0.3201(4) 0.38296(18) 0.31847(17) 0.0334(10) Uani 1 1 d . . . . .
C5_27 C 0.3946(3) 0.37950(16) 0.35434(15) 0.0263(8) Uani 1 1 d . . . . .
C6_27 C 0.3938(3) 0.33584(16) 0.38647(14) 0.0269(8) Uani 1 1 d . . . . .
C7_27 C 0.3130(6) 0.2514(2) 0.4188(2) 0.0620(19) Uani 1 1 d . . . . .
H7A_27 H 0.259150 0.256294 0.442058 0.093 Uiso 1 1 calc R U . . .
H7B_27 H 0.375847 0.250578 0.436604 0.093 Uiso 1 1 calc R U . . .
H7C_27 H 0.301215 0.218069 0.401232 0.093 Uiso 1 1 calc R U . . .
C8_27 C 0.1575(5) 0.2595(3) 0.3449(2) 0.068(2) Uani 1 1 d . . . . .
H8A_27 H 0.097478 0.274309 0.358116 0.101 Uiso 1 1 calc R U . . .
H8B_27 H 0.174211 0.228509 0.364043 0.101 Uiso 1 1 calc R U . . .
H8C_27 H 0.146192 0.249182 0.310705 0.101 Uiso 1 1 calc R U . . .
C9_27 C 0.1605(4) 0.3505(3) 0.2788(2) 0.0637(19) Uani 1 1 d . . . . .
H9A_27 H 0.155515 0.387941 0.270781 0.096 Uiso 1 1 calc R U . . .
H9B_27 H 0.097955 0.336972 0.292868 0.096 Uiso 1 1 calc R U . . .
H9C_27 H 0.174525 0.330770 0.248936 0.096 Uiso 1 1 calc R U . . .
C10_27 C 0.3194(5) 0.4293(2) 0.2844(2) 0.0523(14) Uani 1 1 d . . . . .
H10A_27 H 0.290895 0.459235 0.301095 0.078 Uiso 1 1 calc R U . . .
H10B_27 H 0.279664 0.419978 0.255413 0.078 Uiso 1 1 calc R U . . .
H10C_27 H 0.387259 0.439004 0.274382 0.078 Uiso 1 1 calc R U . . .
C11_27 C 0.4729(4) 0.42299(18) 0.36080(19) 0.0403(11) Uani 1 1 d . . . . .
H11A_27 H 0.484321 0.429301 0.395765 0.060 Uiso 1 1 calc R U . . .
H11B_27 H 0.450870 0.455320 0.345400 0.060 Uiso 1 1 calc R U . . .
H11C_27 H 0.534455 0.412630 0.345437 0.060 Uiso 1 1 calc R U . . .
C12_27 C 0.4744(5) 0.3346(2) 0.42499(18) 0.0465(13) Uani 1 1 d . . . . .
H12A_27 H 0.455536 0.355506 0.453383 0.070 Uiso 1 1 calc R U . . .
H12B_27 H 0.536444 0.349533 0.411379 0.070 Uiso 1 1 calc R U . . .
H12C_27 H 0.483408 0.298123 0.435115 0.070 Uiso 1 1 calc R U . . .
C1_28 C -0.6462(4) 0.87972(19) 0.1485(2) 0.0452(14) Uani 1 1 d . . . . .
C2_28 C -0.6644(4) 0.8358(2) 0.11883(17) 0.0384(11) Uani 1 1 d . . . . .
C3_28 C -0.7413(3) 0.79796(18) 0.13079(16) 0.0319(9) Uani 1 1 d . . . . .
C4_28 C -0.7978(3) 0.80563(18) 0.17268(16) 0.0315(9) Uani 1 1 d . . . . .
C5_28 C -0.7787(3) 0.84975(19) 0.20258(17) 0.0358(10) Uani 1 1 d . . . . .
C6_28 C -0.7019(4) 0.88662(19) 0.1906(2) 0.0425(13) Uani 1 1 d . . . . .
C7_28 C -0.5695(5) 0.9212(3) 0.1333(4) 0.092(3) Uani 1 1 d . . . . .
H7A_28 H -0.577255 0.953249 0.152638 0.137 Uiso 1 1 calc R U . . .
H7B_28 H -0.577885 0.929287 0.098481 0.137 Uiso 1 1 calc R U . . .
H7C_28 H -0.503332 0.908092 0.138709 0.137 Uiso 1 1 calc R U . . .
C8_28 C -0.6092(5) 0.8294(4) 0.0722(2) 0.074(2) Uani 1 1 d . . . . .
H8A_28 H -0.645002 0.845586 0.045397 0.111 Uiso 1 1 calc R U . . .
H8B_28 H -0.602981 0.791721 0.065483 0.111 Uiso 1 1 calc R U . . .
H8C_28 H -0.543162 0.846481 0.075245 0.111 Uiso 1 1 calc R U . . .
C9_28 C -0.7621(5) 0.7513(2) 0.0978(2) 0.0582(16) Uani 1 1 d . . . . .
H9A_28 H -0.832094 0.740066 0.100328 0.087 Uiso 1 1 calc R U . . .
H9B_28 H -0.721096 0.722302 0.107755 0.087 Uiso 1 1 calc R U . . .
H9C_28 H -0.746852 0.761246 0.063960 0.087 Uiso 1 1 calc R U . . .
C10_28 C -0.8837(4) 0.7678(2) 0.1850(3) 0.0571(17) Uani 1 1 d . . . . .
H10A_28 H -0.945951 0.785575 0.180623 0.086 Uiso 1 1 calc R U . . .
H10B_28 H -0.877945 0.756173 0.218987 0.086 Uiso 1 1 calc R U . . .
H10C_28 H -0.882893 0.737113 0.163199 0.086 Uiso 1 1 calc R U . . .
C11_28 C -0.8419(5) 0.8590(3) 0.2465(2) 0.071(2) Uani 1 1 d . . . . .
H11A_28 H -0.866724 0.894710 0.245029 0.106 Uiso 1 1 calc R U . . .
H11B_28 H -0.802470 0.855307 0.276303 0.106 Uiso 1 1 calc R U . . .
H11C_28 H -0.897770 0.833190 0.246870 0.106 Uiso 1 1 calc R U . . .
C12_28 C -0.6828(6) 0.9352(2) 0.2219(3) 0.082(3) Uani 1 1 d . . . . .
H12A_28 H -0.727264 0.962666 0.211894 0.124 Uiso 1 1 calc R U . . .
H12B_28 H -0.614044 0.948103 0.217785 0.124 Uiso 1 1 calc R U . . .
H12C_28 H -0.694593 0.926225 0.256332 0.124 Uiso 1 1 calc R U . . .
O1_29 O 0.5949(10) 0.1463(4) 0.2159(8) 0.044(4) Uani 0.344(4) 1 d D U P F 2
C1_29 C 0.5510(8) 0.0981(5) 0.2160(4) 0.042(3) Uani 0.344(4) 1 d D U P F 2
C2_29 C 0.4581(8) 0.0971(4) 0.1821(4) 0.057(3) Uani 0.344(4) 1 d D U P F 2
F1_29 F 0.4863(9) 0.0956(5) 0.1353(4) 0.077(3) Uani 0.344(4) 1 d D U P F 2
F2_29 F 0.3972(9) 0.0570(4) 0.1920(5) 0.081(4) Uani 0.344(4) 1 d D U P F 2
F3_29 F 0.4043(7) 0.1383(4) 0.1913(4) 0.057(3) Uani 0.344(4) 1 d D U P F 2
C3_29 C 0.5156(10) 0.0829(6) 0.2679(5) 0.050(3) Uani 0.344(4) 1 d D U P F 2
F4_29 F 0.5915(8) 0.0922(7) 0.2987(4) 0.090(4) Uani 0.344(4) 1 d D U P F 2
F5_29 F 0.4380(9) 0.1106(5) 0.2810(5) 0.062(3) Uani 0.344(4) 1 d D U P F 2
F6_29 F 0.483(2) 0.0321(6) 0.2703(12) 0.078(4) Uani 0.344(4) 1 d D U P F 2
C4_29 C 0.6281(9) 0.0594(5) 0.1982(5) 0.050(3) Uani 0.344(4) 1 d D U P F 2
F7_29 F 0.6967(8) 0.0512(4) 0.2319(4) 0.066(3) Uani 0.344(4) 1 d D U P F 2
F8_29 F 0.5840(19) 0.0136(7) 0.1856(12) 0.085(4) Uani 0.344(4) 1 d D U P F 2
F9_29 F 0.6733(11) 0.0781(9) 0.1589(6) 0.066(4) Uani 0.344(4) 1 d D U P F 2
O1_30 O 0.8076(13) 0.4526(9) 0.5023(10) 0.025(4) Uani 0.452(6) 1 d D U P B 2
C1_30 C 0.7403(8) 0.4804(4) 0.5269(4) 0.025(2) Uani 0.452(6) 1 d D U P B 2
C2_30 C 0.6961(7) 0.5211(4) 0.4914(3) 0.039(2) Uani 0.452(6) 1 d D U P B 2
F1_30 F 0.6303(6) 0.4985(4) 0.4609(3) 0.054(2) Uani 0.452(6) 1 d D U P B 2
F2_30 F 0.6527(14) 0.5596(7) 0.5153(6) 0.053(3) Uani 0.452(6) 1 d D U P B 2
F3_30 F 0.7693(13) 0.5430(10) 0.4648(6) 0.048(3) Uani 0.452(6) 1 d D U P B 2
C3_30 C 0.7877(6) 0.5091(3) 0.5710(3) 0.0335(19) Uani 0.452(6) 1 d D U P B 2
F4_30 F 0.8483(11) 0.4797(7) 0.5969(8) 0.039(2) Uani 0.452(6) 1 d D U P B 2
F5_30 F 0.8413(7) 0.5509(3) 0.5571(3) 0.0375(19) Uani 0.452(6) 1 d D U P B 2
F6_30 F 0.7207(9) 0.5245(4) 0.6031(4) 0.044(2) Uani 0.452(6) 1 d D U P B 2
C4_30 C 0.6564(7) 0.4402(3) 0.5436(3) 0.035(2) Uani 0.452(6) 1 d D U P B 2
F7_30 F 0.6863(7) 0.4152(4) 0.5831(3) 0.050(2) Uani 0.452(6) 1 d D U P B 2
F8_30 F 0.5757(12) 0.4655(9) 0.5546(7) 0.036(3) Uani 0.452(6) 1 d D U P B 2
F9_30 F 0.636(2) 0.4066(6) 0.5073(6) 0.049(3) Uani 0.452(6) 1 d D U P B 2
O1_31 O 0.7011(6) 0.2424(4) 0.2192(4) 0.025(2) Uani 0.323(4) 1 d D U P F 2
C1_31 C 0.8007(9) 0.2433(4) 0.2219(4) 0.035(3) Uani 0.323(4) 1 d D U P F 2
C2_31 C 0.8384(9) 0.2949(5) 0.2486(5) 0.056(3) Uani 0.323(4) 1 d D U P F 2
F1_31 F 0.7895(10) 0.3354(4) 0.2306(6) 0.069(3) Uani 0.323(4) 1 d D U P F 2
F2_31 F 0.9335(7) 0.3056(5) 0.2393(6) 0.080(4) Uani 0.323(4) 1 d D U P F 2
F3_31 F 0.8213(8) 0.2898(5) 0.2954(3) 0.065(3) Uani 0.323(4) 1 d D U P F 2
C3_31 C 0.8333(9) 0.1939(5) 0.2508(4) 0.055(3) Uani 0.323(4) 1 d D U P F 2
F4_31 F 0.8310(10) 0.1524(4) 0.2211(5) 0.084(4) Uani 0.323(4) 1 d D U P F 2
F5_31 F 0.7745(8) 0.1858(5) 0.2892(4) 0.066(3) Uani 0.323(4) 1 d D U P F 2
F6_31 F 0.9262(9) 0.2036(6) 0.2659(5) 0.068(3) Uani 0.323(4) 1 d D U P F 2
C4_31 C 0.8440(11) 0.2433(6) 0.1696(5) 0.052(4) Uani 0.323(4) 1 d D U P F 2
F7_31 F 0.7953(8) 0.2066(6) 0.1423(4) 0.069(4) Uani 0.323(4) 1 d D U P F 2
F8_31 F 0.9387(11) 0.2303(9) 0.1696(9) 0.063(4) Uani 0.323(4) 1 d D U P F 2
F9_31 F 0.8331(11) 0.2904(6) 0.1491(6) 0.094(5) Uani 0.323(4) 1 d D U P F 2
C1_32 C -0.4674(3) 0.71776(16) 0.12011(15) 0.0288(8) Uani 1 1 d D U . . .
C2_32 C -0.4145(3) 0.76525(16) 0.11935(16) 0.0316(9) Uani 1 1 d D U . . .
C3_32 C -0.3366(4) 0.7734(2) 0.08868(18) 0.0443(11) Uani 1 1 d D U . . .
H3_32 H -0.299694 0.806056 0.088236 0.053 Uiso 1 1 calc R U . . .
C4_32 C -0.3125(4) 0.7323(2) 0.0580(2) 0.0521(14) Uani 1 1 d D U . . .
H4_32 H -0.258433 0.736884 0.036150 0.063 Uiso 1 1 calc R U . . .
C5_32 C -0.3661(5) 0.6848(2) 0.0589(2) 0.0523(14) Uani 1 1 d D U . . .
H5_32 H -0.348664 0.657245 0.037497 0.063 Uiso 1 1 calc R U . . .
C6_32 C -0.4450(4) 0.67699(19) 0.09059(17) 0.0398(11) Uani 1 1 d D U . . .
H6_32 H -0.481964 0.644341 0.091640 0.048 Uiso 1 1 calc R U . . .
F1_32 F -0.5442(2) 0.71350(11) 0.15213(10) 0.0378(6) Uani 1 1 d D U . . .
F2_32 F -0.4424(2) 0.80314(10) 0.15170(10) 0.0367(6) Uani 1 1 d D U . . .
O1_33 O 0.110(2) 0.4365(6) 0.0602(10) 0.048(5) Uani 0.372(6) 1 d D U P C 2
C1_33 C 0.1003(9) 0.3877(6) 0.0797(5) 0.038(3) Uani 0.372(6) 1 d D U P C 2
C2_33 C 0.0004(10) 0.3616(6) 0.0631(5) 0.046(3) Uani 0.372(6) 1 d D U P C 2
F1_33 F 0.0050(7) 0.3437(3) 0.0180(3) 0.055(3) Uani 0.372(6) 1 d D U P C 2
F2_33 F -0.028(2) 0.3221(7) 0.0927(7) 0.061(4) Uani 0.372(6) 1 d D U P C 2
F3_33 F -0.0685(7) 0.3981(4) 0.0650(5) 0.061(3) Uani 0.372(6) 1 d D U P C 2
C3_33 C 0.1032(11) 0.3920(6) 0.1363(5) 0.058(4) Uani 0.372(6) 1 d D U P C 2
F4_33 F 0.1777(10) 0.4257(4) 0.1495(4) 0.071(3) Uani 0.372(6) 1 d D U P C 2
F5_33 F 0.0204(9) 0.4091(4) 0.1536(3) 0.069(3) Uani 0.372(6) 1 d D U P C 2
F6_33 F 0.1232(14) 0.3458(6) 0.1565(8) 0.067(4) Uani 0.372(6) 1 d D U P C 2
C4_33 C 0.1864(10) 0.3536(6) 0.0633(5) 0.057(4) Uani 0.372(6) 1 d D U P C 2
F7_33 F 0.2700(8) 0.3662(5) 0.0872(6) 0.083(3) Uani 0.372(6) 1 d D U P C 2
F8_33 F 0.168(2) 0.3024(7) 0.0731(10) 0.061(4) Uani 0.372(6) 1 d D U P C 2
F9_33 F 0.2020(10) 0.3574(4) 0.0156(4) 0.071(3) Uani 0.372(6) 1 d D U P C 2
O1_34 O 0.925(4) 0.0659(8) 0.5681(18) 0.043(8) Uani 0.070(4) 1 d D U P A 2
C1_34 C 0.912(2) 0.1144(8) 0.5863(10) 0.046(5) Uani 0.070(4) 1 d D U P A 2
C2_34 C 0.869(2) 0.1111(12) 0.6388(10) 0.048(5) Uani 0.070(4) 1 d D U P A 2
F1_34 F 0.885(4) 0.0649(14) 0.6594(16) 0.047(5) Uani 0.070(4) 1 d D U P A 2
F2_34 F 0.911(4) 0.1484(15) 0.6671(13) 0.052(5) Uani 0.070(4) 1 d D U P A 2
F3_34 F 0.772(2) 0.117(3) 0.6393(19) 0.060(5) Uani 0.070(4) 1 d D U P A 2
C3_34 C 0.842(2) 0.1453(11) 0.5532(11) 0.054(6) Uani 0.070(4) 1 d D U P A 2
F4_34 F 0.889(4) 0.162(2) 0.5134(14) 0.065(5) Uani 0.070(4) 1 d D U P A 2
F5_34 F 0.764(3) 0.1151(17) 0.5394(18) 0.063(5) Uani 0.070(4) 1 d D U P A 2
F6_34 F 0.809(4) 0.1873(14) 0.5763(17) 0.065(5) Uani 0.070(4) 1 d D U P A 2
C4_34 C 1.016(2) 0.1433(11) 0.5886(11) 0.057(6) Uani 0.070(4) 1 d D U P A 2
F7_34 F 1.063(3) 0.1424(19) 0.5460(13) 0.064(5) Uani 0.070(4) 1 d D U P A 2
F8_34 F 1.008(3) 0.1932(11) 0.6018(18) 0.067(5) Uani 0.070(4) 1 d D U P A 2
F9_34 F 1.071(3) 0.1193(18) 0.6217(16) 0.062(5) Uani 0.070(4) 1 d D U P A 2
O1_36 O -0.449(2) 0.6462(5) 0.2971(9) 0.053(6) Uani 0.140(4) 1 d D U P D 2
C1_36 C -0.4484(13) 0.5989(7) 0.2739(6) 0.044(4) Uani 0.140(4) 1 d D U P D 2
C2_36 C -0.3843(16) 0.6023(8) 0.2270(7) 0.073(7) Uani 0.140(4) 1 d D U P D 2
F1_36 F -0.4041(18) 0.6458(8) 0.2027(8) 0.066(7) Uani 0.140(4) 1 d D U P D 2
F2_36 F -0.407(3) 0.5640(9) 0.1949(8) 0.100(10) Uani 0.140(4) 1 d D U P D 2
F3_36 F -0.2893(15) 0.6040(12) 0.2397(12) 0.097(9) Uani 0.140(4) 1 d D U P D 2
C3_36 C -0.4063(16) 0.5587(8) 0.3104(7) 0.054(5) Uani 0.140(4) 1 d D U P D 2
F4_36 F -0.4774(19) 0.5443(9) 0.3415(9) 0.070(6) Uani 0.140(4) 1 d D U P D 2
F5_36 F -0.3291(19) 0.5789(14) 0.3350(10) 0.069(5) Uani 0.140(4) 1 d D U P D 2
F6_36 F -0.373(3) 0.5175(10) 0.2864(12) 0.056(5) Uani 0.140(4) 1 d D U P D 2
C4_36 C -0.5557(14) 0.5811(8) 0.2603(8) 0.065(6) Uani 0.140(4) 1 d D U P D 2
F7_36 F -0.6157(16) 0.5912(11) 0.2976(9) 0.071(7) Uani 0.140(4) 1 d D U P D 2
F8_36 F -0.566(2) 0.5294(9) 0.2533(15) 0.101(10) Uani 0.140(4) 1 d D U P D 2
F9_36 F -0.586(3) 0.6080(18) 0.2221(12) 0.078(5) Uani 0.140(4) 1 d D U P D 2
O1_37 O -0.2946(13) 0.7421(11) 0.2910(11) 0.040(6) Uani 0.163(4) 1 d D U P D 2
C1_37 C -0.2034(13) 0.7450(7) 0.2711(6) 0.049(5) Uani 0.163(4) 1 d D U P D 2
C2_37 C -0.2122(13) 0.7589(7) 0.2161(6) 0.050(4) Uani 0.163(4) 1 d D U P D 2
F1_37 F -0.247(2) 0.7167(8) 0.1918(8) 0.065(3) Uani 0.163(4) 1 d D U P D 2
F2_37 F -0.1261(15) 0.7732(13) 0.1961(10) 0.096(9) Uani 0.163(4) 1 d D U P D 2
F3_37 F -0.2707(17) 0.7980(8) 0.2078(9) 0.067(4) Uani 0.163(4) 1 d D U P D 2
C3_37 C -0.1326(16) 0.7848(8) 0.2988(8) 0.099(8) Uani 0.163(4) 1 d D U P D 2
F4_37 F -0.162(3) 0.7877(12) 0.3454(7) 0.129(11) Uani 0.163(4) 1 d D U P D 2
F5_37 F -0.134(3) 0.8330(9) 0.2813(13) 0.129(13) Uani 0.163(4) 1 d D U P D 2
F6_37 F -0.0409(16) 0.7666(15) 0.2978(14) 0.157(13) Uani 0.163(4) 1 d D U P D 2
C4_37 C -0.1524(18) 0.6912(8) 0.2744(8) 0.083(6) Uani 0.163(4) 1 d D U P D 2
F7_37 F -0.121(3) 0.6837(12) 0.3197(9) 0.071(5) Uani 0.163(4) 1 d D U P D 2
F8_37 F -0.076(2) 0.6905(14) 0.2447(10) 0.103(9) Uani 0.163(4) 1 d D U P D 2
F9_37 F -0.209(3) 0.6506(10) 0.2607(14) 0.130(10) Uani 0.163(4) 1 d D U P D 2
O1_38 O 0.1824(9) 0.0486(8) 0.0041(4) 0.027(3) Uani 0.347(6) 1 d D U P E 2
C1_38 C 0.2791(11) 0.0364(5) 0.0027(5) 0.042(3) Uani 0.347(6) 1 d D U P E 2
C2_38 C 0.3200(11) 0.0369(6) 0.0566(5) 0.056(3) Uani 0.347(6) 1 d D U P E 2
F1_38 F 0.2927(10) 0.0812(5) 0.0783(5) 0.072(3) Uani 0.347(6) 1 d D U P E 2
F2_38 F 0.4184(11) 0.0349(12) 0.0564(12) 0.073(4) Uani 0.347(6) 1 d D U P E 2
F3_38 F 0.2776(8) -0.0029(5) 0.0809(4) 0.068(3) Uani 0.347(6) 1 d D U P E 2
C3_38 C 0.2872(11) -0.0195(5) -0.0186(5) 0.057(4) Uani 0.347(6) 1 d D U P E 2
F4_38 F 0.2840(11) -0.0206(6) -0.0668(4) 0.098(5) Uani 0.347(6) 1 d D U P E 2
F5_38 F 0.2072(9) -0.0483(4) -0.0044(6) 0.075(3) Uani 0.347(6) 1 d D U P E 2
F6_38 F 0.3648(16) -0.0431(13) -0.0009(11) 0.082(4) Uani 0.347(6) 1 d D U P E 2
C4_38 C 0.3464(10) 0.0754(5) -0.0271(5) 0.066(4) Uani 0.347(6) 1 d D U P E 2
F7_38 F 0.3052(15) 0.0871(7) -0.0698(5) 0.087(4) Uani 0.347(6) 1 d D U P E 2
F8_38 F 0.4315(13) 0.0539(12) -0.0388(11) 0.111(5) Uani 0.347(6) 1 d D U P E 2
F9_38 F 0.3601(9) 0.1209(4) -0.0066(5) 0.094(4) Uani 0.347(6) 1 d D U P E 2
O1_12 O 0.0425(15) 0.0403(8) -0.0881(5) 0.069(5) Uani 0.322(5) 1 d D U P E 2
C1_12 C 0.0545(10) 0.0340(5) -0.1365(5) 0.048(3) Uani 0.322(5) 1 d D U P E 2
C2_12 C 0.1439(11) 0.0638(6) -0.1611(6) 0.072(3) Uani 0.322(5) 1 d D U P E 2
F1_12 F 0.1611(17) 0.1098(7) -0.1397(10) 0.082(4) Uani 0.322(5) 1 d D U P E 2
F2_12 F 0.1262(15) 0.0675(10) -0.2086(6) 0.100(5) Uani 0.322(5) 1 d D U P E 2
F3_12 F 0.2270(10) 0.0401(6) -0.1607(8) 0.121(6) Uani 0.322(5) 1 d D U P E 2
C3_12 C 0.0628(11) -0.0248(5) -0.1492(6) 0.053(4) Uani 0.322(5) 1 d D U P E 2
F4_12 F -0.0163(13) -0.0504(5) -0.1320(6) 0.105(6) Uani 0.322(5) 1 d D U P E 2
F5_12 F 0.1420(13) -0.0468(7) -0.1309(7) 0.076(4) Uani 0.322(5) 1 d D U P E 2
F6_12 F 0.069(3) -0.0319(15) -0.1974(6) 0.069(4) Uani 0.322(5) 1 d D U P E 2
C4_12 C -0.0375(11) 0.0589(6) -0.1596(6) 0.088(4) Uani 0.322(5) 1 d D U P E 2
F7_12 F -0.1226(11) 0.0553(7) -0.1371(7) 0.106(4) Uani 0.322(5) 1 d D U P E 2
F8_12 F -0.0578(12) 0.0364(7) -0.2035(6) 0.096(4) Uani 0.322(5) 1 d D U P E 2
F9_12 F -0.0175(14) 0.1106(5) -0.1547(10) 0.101(4) Uani 0.322(5) 1 d D U P E 2
O1_35 O 0.601(3) 0.218(2) 0.1374(6) 0.0357(14) Uani 0.084(3) 1 d D U P F 2
C1_35 C 0.538(2) 0.2284(10) 0.1003(8) 0.036(3) Uani 0.084(3) 1 d D U P F 2
C2_35 C 0.592(2) 0.2197(13) 0.0511(9) 0.046(5) Uani 0.084(3) 1 d D U P F 2
F1_35 F 0.644(4) 0.2631(18) 0.039(2) 0.060(5) Uani 0.084(3) 1 d D U P F 2
F2_35 F 0.530(4) 0.209(2) 0.0143(12) 0.074(5) Uani 0.084(3) 1 d D U P F 2
F3_35 F 0.652(4) 0.1804(19) 0.0542(19) 0.058(4) Uani 0.084(3) 1 d D U P F 2
C3_35 C 0.445(2) 0.1908(11) 0.1043(13) 0.047(4) Uani 0.084(3) 1 d D U P F 2
F4_35 F 0.414(5) 0.188(2) 0.1504(16) 0.049(5) Uani 0.084(3) 1 d D U P F 2
F5_35 F 0.467(3) 0.1427(11) 0.090(2) 0.058(5) Uani 0.084(3) 1 d D U P F 2
F6_35 F 0.370(3) 0.206(2) 0.078(2) 0.052(4) Uani 0.084(3) 1 d D U P F 2
C4_35 C 0.509(2) 0.2867(10) 0.1040(11) 0.052(5) Uani 0.084(3) 1 d D U P F 2
F7_35 F 0.437(3) 0.2935(17) 0.1359(17) 0.059(4) Uani 0.084(3) 1 d D U P F 2
F8_35 F 0.481(4) 0.3045(16) 0.0606(14) 0.081(11) Uani 0.084(3) 1 d D U P F 2
F9_35 F 0.588(3) 0.3159(14) 0.1181(19) 0.054(4) Uani 0.084(3) 1 d D U P F 2
O1_39 O 0.5682(13) 0.2136(8) 0.1360(6) 0.0357(14) Uani 0.298(3) 1 d D U P F 3
C1_39 C 0.5406(9) 0.2418(5) 0.0962(4) 0.033(3) Uani 0.298(3) 1 d D U P F 3
C2_39 C 0.4268(9) 0.2496(6) 0.0980(5) 0.042(3) Uani 0.298(3) 1 d D U P F 3
F1_39 F 0.3801(8) 0.2047(4) 0.1113(5) 0.049(2) Uani 0.298(3) 1 d D U P F 3
F2_39 F 0.3910(8) 0.2669(4) 0.0559(3) 0.051(3) Uani 0.298(3) 1 d D U P F 3
F3_39 F 0.409(2) 0.2842(9) 0.1331(9) 0.055(3) Uani 0.298(3) 1 d D U P F 3
C3_39 C 0.5963(10) 0.2967(5) 0.0969(5) 0.051(3) Uani 0.298(3) 1 d D U P F 3
F4_39 F 0.6875(7) 0.2934(4) 0.0795(4) 0.052(2) Uani 0.298(3) 1 d D U P F 3
F5_39 F 0.6032(9) 0.3153(4) 0.1424(4) 0.049(2) Uani 0.298(3) 1 d D U P F 3
F6_39 F 0.5498(9) 0.3320(4) 0.0711(4) 0.052(2) Uani 0.298(3) 1 d D U P F 3
C4_39 C 0.5685(10) 0.2126(5) 0.0483(4) 0.043(3) Uani 0.298(3) 1 d D U P F 3
F7_39 F 0.6591(9) 0.1964(5) 0.0511(5) 0.055(3) Uani 0.298(3) 1 d D U P F 3
F8_39 F 0.5648(10) 0.2457(5) 0.0104(3) 0.057(3) Uani 0.298(3) 1 d D U P F 3
F9_39 F 0.5093(13) 0.1707(6) 0.0424(6) 0.065(3) Uani 0.298(3) 1 d D U P F 3
O1_40 O 0.032(3) 0.1038(10) -0.0082(16) 0.045(7) Uani 0.113(4) 1 d D U P E 2
C1_40 C 0.0223(14) 0.1555(9) 0.0004(7) 0.043(4) Uani 0.113(4) 1 d D U P E 2
C2_40 C -0.0626(17) 0.1652(9) 0.0368(9) 0.053(5) Uani 0.113(4) 1 d D U P E 2
F1_40 F -0.1491(17) 0.1542(11) 0.0153(12) 0.054(4) Uani 0.113(4) 1 d D U P E 2
F2_40 F -0.059(3) 0.2144(10) 0.0533(14) 0.091(11) Uani 0.113(4) 1 d D U P E 2
F3_40 F -0.056(3) 0.1341(15) 0.0755(11) 0.090(10) Uani 0.113(4) 1 d D U P E 2
C3_40 C 0.1195(16) 0.1792(10) 0.0234(9) 0.064(4) Uani 0.113(4) 1 d D U P E 2
F4_40 F 0.1952(17) 0.1640(12) -0.0029(13) 0.064(5) Uani 0.113(4) 1 d D U P E 2
F5_40 F 0.129(3) 0.1641(15) 0.0694(9) 0.109(11) Uani 0.113(4) 1 d D U P E 2
F6_40 F 0.122(3) 0.2313(9) 0.0235(16) 0.103(11) Uani 0.113(4) 1 d D U P E 2
C4_40 C 0.0036(19) 0.1856(10) -0.0479(8) 0.061(4) Uani 0.113(4) 1 d D U P E 2
F7_40 F 0.085(2) 0.1891(13) -0.0745(10) 0.059(4) Uani 0.113(4) 1 d D U P E 2
F8_40 F -0.022(3) 0.2343(10) -0.0366(14) 0.102(11) Uani 0.113(4) 1 d D U P E 2
F9_40 F -0.068(2) 0.1617(14) -0.0741(11) 0.072(5) Uani 0.113(4) 1 d D U P E 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
Sr1 F1 2.327(3) . ?
Sr1 F2_17 2.639(3) . ?
Sr1 F1_16 2.658(3) . ?
Sr1 F2_15 2.660(3) . ?
Sr1 F1_15 2.663(3) . ?
Sr1 F2_16 2.667(3) . ?
Sr1 F1_17 2.704(3) . ?
Sr1 C4_27 2.985(4) . ?
Sr1 C5_27 3.000(4) . ?
Sr1 C6_27 3.009(4) . ?
Sr1 C1_27 3.013(4) . ?
Sr1 C3_27 3.015(5) . ?
F2 Al6 1.7712(11) . ?
F2 Al6 1.7712(11) 2_766 ?
F4 Al4 1.7761(12) 2_565 ?
F4 Al4 1.7761(12) . ?
F3 F3 0.341(10) 2 ?
F3 Al3 1.754(8) . ?
F3 Al3 1.769(8) 2 ?
F1 Al1 1.693(3) . ?
F5 Al2 1.7703(12) 2_756 ?
F5 Al2 1.7703(12) . ?
Sr2 F6 2.342(2) . ?
Sr2 F2_13 2.624(2) . ?
Sr2 F1_14 2.644(3) . ?
Sr2 F1_32 2.655(3) . ?
Sr2 F2_32 2.658(3) . ?
Sr2 F2_14 2.664(3) . ?
Sr2 F1_13 2.683(3) . ?
Sr2 C6_28 2.996(5) . ?
Sr2 C1_28 3.010(4) . ?
Sr2 C2_28 3.016(4) . ?
Sr2 C5_28 3.016(4) . ?
Sr2 C4_28 3.032(4) . ?
Al6 O1_30 1.689(10) . ?
Al6 O1_5 1.699(9) . ?
Al6 O1_6 1.699(3) . ?
Al6 O1_4 1.707(3) . ?
Al2 O1_34 1.686(15) . ?
Al2 O1_1 1.698(3) . ?
Al2 O1_3 1.708(3) . ?
Al2 O1_2 1.709(3) . ?
Al3 O1_40 1.60(3) . ?
Al3 O1_22 1.674(8) . ?
Al3 O1_12 1.689(15) . ?
Al3 O1_21 1.697(6) . ?
Al3 O1_23 1.711(4) . ?
Al3 O1_38 1.739(10) . ?
Al4 O1_10 1.679(3) . ?
Al4 O1_33 1.705(12) . ?
Al4 O1_11 1.709(3) . ?
Al4 O1_9 1.710(7) . ?
Al5 O1_36 1.672(13) . ?
Al5 O1_18 1.691(3) . ?
Al5 O1_19 1.693(5) . ?
Al5 F6 1.710(3) . ?
Al5 O1_20 1.710(4) . ?
Al5 O1_37 1.709(14) . ?
Al1 O1_29 1.642(10) . ?
Al1 O1_31 1.670(8) . ?
Al1 O1_26 1.685(7) . ?
Al1 O1_35 1.692(15) . ?
Al1 O1_24 1.721(6) . ?
Al1 O1_25 1.746(5) . ?
Al1 O1_39 1.776(15) . ?
O1_1 C1_1 1.358(5) . ?
C1_1 C2_1 1.551(6) . ?
C1_1 C3_1 1.558(6) . ?
C1_1 C4_1 1.558(6) . ?
C2_1 F3_1 1.327(5) . ?
C2_1 F2_1 1.329(5) . ?
C2_1 F1_1 1.337(5) . ?
C3_1 F4_1 1.325(5) . ?
C3_1 F6_1 1.336(5) . ?
C3_1 F5_1 1.343(6) . ?
C4_1 F8_1 1.322(5) . ?
C4_1 F7_1 1.332(5) . ?
C4_1 F9_1 1.335(5) . ?
O1_2 C1_2 1.351(5) . ?
C1_2 C4_2 1.547(7) . ?
C1_2 C3_2 1.553(6) . ?
C1_2 C2_2 1.553(6) . ?
C2_2 F3_2 1.328(6) . ?
C2_2 F1_2 1.329(6) . ?
C2_2 F2_2 1.342(6) . ?
C3_2 F4_2 1.315(6) . ?
C3_2 F6_2 1.326(6) . ?
C3_2 F5_2 1.363(7) . ?
C4_2 F9_2 1.317(6) . ?
C4_2 F7_2 1.328(7) . ?
C4_2 F8_2 1.338(6) . ?
O1_3 C1_3 1.363(5) . ?
C1_3 C4_3 1.550(7) . ?
C1_3 C3_3 1.555(7) . ?
C1_3 C2_3 1.570(6) . ?
C2_3 F2_3 1.326(5) . ?
C2_3 F3_3 1.325(6) . ?
C2_3 F1_3 1.331(6) . ?
C3_3 F5_3 1.320(6) . ?
C3_3 F6_3 1.329(6) . ?
C3_3 F4_3 1.336(6) . ?
C4_3 F8_3 1.326(6) . ?
C4_3 F7_3 1.328(7) . ?
C4_3 F9_3 1.336(6) . ?
O1_4 C1_4 1.355(5) . ?
C1_4 C3_4 1.542(6) . ?
C1_4 C2_4 1.553(5) . ?
C1_4 C4_4 1.557(6) . ?
C2_4 F3_4 1.326(4) . ?
C2_4 F1_4 1.331(5) . ?
C2_4 F2_4 1.339(5) . ?
C3_4 F4_4 1.324(6) . ?
C3_4 F6_4 1.328(6) . ?
C3_4 F5_4 1.343(7) . ?
C4_4 F9_4 1.313(6) . ?
C4_4 F7_4 1.331(6) . ?
C4_4 F8_4 1.343(5) . ?
O1_5 C1_5 1.364(9) . ?
C1_5 C4_5 1.547(9) . ?
C1_5 C2_5 1.550(9) . ?
C1_5 C3_5 1.552(9) . ?
C2_5 F1_5 1.315(9) . ?
C2_5 F3_5 1.329(11) . ?
C2_5 F2_5 1.338(10) . ?
C3_5 F6_5 1.319(11) . ?
C3_5 F5_5 1.329(9) . ?
C3_5 F4_5 1.341(11) . ?
C4_5 F9_5 1.327(11) . ?
C4_5 F8_5 1.332(9) . ?
C4_5 F7_5 1.333(9) . ?
O1_6 C1_6 1.358(4) . ?
C1_6 C3_6 1.551(5) . ?
C1_6 C4_6 1.552(5) . ?
C1_6 C2_6 1.555(5) . ?
C2_6 F2_6 1.320(5) . ?
C2_6 F1_6 1.324(5) . ?
C2_6 F3_6 1.341(5) . ?
C3_6 F4_6 1.326(5) . ?
C3_6 F5_6 1.327(5) . ?
C3_6 F6_6 1.333(4) . ?
C4_6 F9_6 1.325(5) . ?
C4_6 F8_6 1.331(5) . ?
C4_6 F7_6 1.341(6) . ?
O1_9 C1_9 1.357(9) . ?
C1_9 C3_9 1.533(9) . ?
C1_9 C2_9 1.556(9) . ?
C1_9 C4_9 1.557(9) . ?
C2_9 F3_9 1.321(9) . ?
C2_9 F1_9 1.333(9) . ?
C2_9 F2_9 1.348(9) . ?
C3_9 F4_9 1.325(9) . ?
C3_9 F6_9 1.332(10) . ?
C3_9 F5_9 1.342(9) . ?
C4_9 F9_9 1.332(9) . ?
C4_9 F7_9 1.333(9) . ?
C4_9 F8_9 1.335(10) . ?
O1_10 C1_10 1.366(5) . ?
C1_10 C2_10 1.541(6) . ?
C1_10 C4_10 1.543(6) . ?
C1_10 C3_10 1.557(6) . ?
C2_10 F3_10 1.324(6) . ?
C2_10 F2_10 1.334(7) . ?
C2_10 F1_10 1.344(6) . ?
C3_10 F6_10 1.317(6) . ?
C3_10 F5_10 1.323(5) . ?
C3_10 F4_10 1.323(5) . ?
C4_10 F7_10 1.322(6) . ?
C4_10 F8_10 1.324(6) . ?
C4_10 F9_10 1.339(6) . ?
O1_11 C1_11 1.361(5) . ?
C1_11 C2_11 1.549(7) . ?
C1_11 C4_11 1.552(6) . ?
C1_11 C3_11 1.565(6) . ?
C2_11 F3_11 1.334(6) . ?
C2_11 F1_11 1.338(6) . ?
C2_11 F2_11 1.339(6) . ?
C3_11 F4_11 1.325(6) . ?
C3_11 F6_11 1.334(6) . ?
C3_11 F5_11 1.341(6) . ?
C4_11 F9_11 1.320(6) . ?
C4_11 F8_11 1.333(6) . ?
C4_11 F7_11 1.350(6) . ?
C1_13 C6_13 1.346(6) . ?
C1_13 C2_13 1.374(6) . ?
C1_13 F1_13 1.379(4) . ?
C2_13 C3_13 1.364(6) . ?
C2_13 F2_13 1.373(4) . ?
C3_13 C4_13 1.369(6) . ?
C4_13 C5_13 1.377(6) . ?
C5_13 C6_13 1.392(6) . ?
C1_14 C2_14 1.356(6) . ?
C1_14 C6_14 1.372(6) . ?
C1_14 F1_14 1.384(5) . ?
C2_14 C3_14 1.362(6) . ?
C2_14 F2_14 1.376(5) . ?
C3_14 C4_14 1.385(7) . ?
C4_14 C5_14 1.362(8) . ?
C5_14 C6_14 1.379(7) . ?
C1_15 C6_15 1.364(6) . ?
C1_15 F1_15 1.369(5) . ?
C1_15 C2_15 1.372(6) . ?
C2_15 C3_15 1.359(6) . ?
C2_15 F2_15 1.373(4) . ?
C3_15 C4_15 1.393(6) . ?
C4_15 C5_15 1.376(7) . ?
C5_15 C6_15 1.386(7) . ?
C1_16 F1_16 1.368(4) . ?
C1_16 C6_16 1.369(6) . ?
C1_16 C2_16 1.376(6) . ?
C2_16 C3_16 1.365(5) . ?
C2_16 F2_16 1.371(4) . ?
C3_16 C4_16 1.385(6) . ?
C4_16 C5_16 1.383(6) . ?
C5_16 C6_16 1.386(6) . ?
C1_17 C2_17 1.357(6) . ?
C1_17 C6_17 1.382(6) . ?
C1_17 F1_17 1.393(5) . ?
C2_17 C3_17 1.373(6) . ?
C2_17 F2_17 1.383(5) . ?
C3_17 C4_17 1.377(6) . ?
C4_17 C5_17 1.386(7) . ?
C5_17 C6_17 1.383(6) . ?
O1_18 C1_18 1.349(5) . ?
C1_18 C4_18 1.528(7) . ?
C1_18 C3_18 1.543(7) . ?
C1_18 C2_18 1.567(6) . ?
C2_18 F3_18 1.312(6) . ?
C2_18 F1_18 1.336(6) . ?
C2_18 F2_18 1.339(6) . ?
C3_18 F6_18 1.319(6) . ?
C3_18 F5_18 1.325(7) . ?
C3_18 F4_18 1.342(6) . ?
C4_18 F8_18 1.328(6) . ?
C4_18 F9_18 1.332(7) . ?
C4_18 F7_18 1.348(7) . ?
O1_19 C1_19 1.335(6) . ?
C1_19 C4_19 1.546(7) . ?
C1_19 C3_19 1.551(7) . ?
C1_19 C2_19 1.553(7) . ?
C2_19 F1_19 1.324(7) . ?
C2_19 F2_19 1.338(7) . ?
C2_19 F3_19 1.356(7) . ?
C3_19 F6_19 1.329(6) . ?
C3_19 F4_19 1.330(7) . ?
C3_19 F5_19 1.347(7) . ?
C4_19 F8_19 1.301(7) . ?
C4_19 F7_19 1.343(8) . ?
C4_19 F9_19 1.347(6) . ?
O1_20 C1_20 1.350(6) . ?
C1_20 C3_20 1.547(6) . ?
C1_20 C4_20 1.548(7) . ?
C1_20 C2_20 1.550(7) . ?
C2_20 F3_20 1.310(7) . ?
C2_20 F1_20 1.327(7) . ?
C2_20 F2_20 1.334(6) . ?
C3_20 F4_20 1.320(6) . ?
C3_20 F5_20 1.320(6) . ?
C3_20 F6_20 1.358(6) . ?
C4_20 F7_20 1.319(6) . ?
C4_20 F8_20 1.326(6) . ?
C4_20 F9_20 1.339(6) . ?
O1_21 C1_21 1.361(8) . ?
C1_21 C3_21 1.544(8) . ?
C1_21 C2_21 1.545(9) . ?
C1_21 C4_21 1.555(9) . ?
C2_21 F2_21 1.260(8) . ?
C2_21 F1_21 1.321(8) . ?
C2_21 F3_21 1.329(8) . ?
C3_21 F6_21 1.311(9) . ?
C3_21 F4_21 1.315(10) . ?
C3_21 F5_21 1.342(10) . ?
C4_21 F9_21 1.297(9) . ?
C4_21 F8_21 1.319(10) . ?
C4_21 F7_21 1.325(9) . ?
O1_22 C1_22 1.341(9) . ?
C1_22 C3_22 1.532(9) . ?
C1_22 C4_22 1.544(10) . ?
C1_22 C2_22 1.548(10) . ?
C2_22 F3_22 1.306(11) . ?
C2_22 F1_22 1.336(9) . ?
C2_22 F2_22 1.342(11) . ?
C3_22 F5_22 1.314(9) . ?
C3_22 F6_22 1.319(11) . ?
C3_22 F4_22 1.325(9) . ?
C4_22 F7_22 1.322(10) . ?
C4_22 F8_22 1.329(11) . ?
C4_22 F9_22 1.351(10) . ?
O1_23 C1_23 1.346(5) . ?
C1_23 C4_23 1.539(7) . ?
C1_23 C3_23 1.553(7) . ?
C1_23 C2_23 1.558(7) . ?
C2_23 F2_23 1.317(6) . ?
C2_23 F3_23 1.328(7) . ?
C2_23 F1_23 1.338(7) . ?
C3_23 F5_23 1.302(7) . ?
C3_23 F4_23 1.322(7) . ?
C3_23 F6_23 1.337(6) . ?
C4_23 F9_23 1.329(7) . ?
C4_23 F7_23 1.335(7) . ?
C4_23 F8_23 1.344(7) . ?
O1_24 C1_24 1.367(8) . ?
C1_24 C4_24 1.552(9) . ?
C1_24 C2_24 1.555(9) . ?
C1_24 C3_24 1.567(8) . ?
C2_24 F3_24 1.303(9) . ?
C2_24 F2_24 1.339(10) . ?
C2_24 F1_24 1.339(8) . ?
C3_24 F5_24 1.304(8) . ?
C3_24 F6_24 1.330(7) . ?
C3_24 F4_24 1.345(7) . ?
C4_24 F9_24 1.296(10) . ?
C4_24 F8_24 1.341(9) . ?
C4_24 F7_24 1.355(10) . ?
O1_25 C1_25 1.356(7) . ?
C1_25 C4_25 1.554(8) . ?
C1_25 C3_25 1.554(8) . ?
C1_25 C2_25 1.562(8) . ?
C2_25 F3_25 1.312(8) . ?
C2_25 F2_25 1.320(8) . ?
C2_25 F1_25 1.347(8) . ?
C3_25 F6_25 1.302(8) . ?
C3_25 F4_25 1.333(8) . ?
C3_25 F5_25 1.346(8) . ?
C4_25 F9_25 1.319(8) . ?
C4_25 F7_25 1.334(8) . ?
C4_25 F8_25 1.344(8) . ?
O1_26 C1_26 1.339(8) . ?
C1_26 C3_26 1.542(9) . ?
C1_26 C4_26 1.550(8) . ?
C1_26 C2_26 1.550(9) . ?
C2_26 F3_26 1.305(9) . ?
C2_26 F1_26 1.312(9) . ?
C2_26 F2_26 1.339(9) . ?
C3_26 F5_26 1.331(9) . ?
C3_26 F4_26 1.333(9) . ?
C3_26 F6_26 1.334(9) . ?
C4_26 F7_26 1.305(9) . ?
C4_26 F8_26 1.327(8) . ?
C4_26 F9_26 1.330(9) . ?
C1_27 C2_27 1.397(8) . ?
C1_27 C6_27 1.408(7) . ?
C1_27 C7_27 1.515(7) . ?
C2_27 C3_27 1.400(8) . ?
C2_27 C8_27 1.532(7) . ?
C3_27 C4_27 1.402(7) . ?
C3_27 C9_27 1.523(7) . ?
C4_27 C5_27 1.410(7) . ?
C4_27 C10_27 1.502(7) . ?
C5_27 C6_27 1.414(6) . ?
C5_27 C11_27 1.508(6) . ?
C6_27 C12_27 1.517(7) . ?
C1_28 C2_28 1.391(8) . ?
C1_28 C6_28 1.391(9) . ?
C1_28 C7_28 1.507(8) . ?
C2_28 C3_28 1.425(7) . ?
C2_28 C8_28 1.491(8) . ?
C3_28 C4_28 1.397(7) . ?
C3_28 C9_28 1.504(7) . ?
C4_28 C5_28 1.401(7) . ?
C4_28 C10_28 1.515(7) . ?
C5_28 C6_28 1.408(8) . ?
C5_28 C11_28 1.500(8) . ?
C6_28 C12_28 1.514(8) . ?
O1_29 C1_29 1.336(12) . ?
C1_29 C3_29 1.542(12) . ?
C1_29 C4_29 1.543(11) . ?
C1_29 C2_29 1.561(11) . ?
C2_29 F2_29 1.310(11) . ?
C2_29 F3_29 1.326(11) . ?
C2_29 F1_29 1.338(12) . ?
F1_29 F5_35 1.75(5) . ?
F3_29 F4_35 1.69(5) . ?
C3_29 F5_29 1.338(12) . ?
C3_29 F4_29 1.340(12) . ?
C3_29 F6_29 1.344(12) . ?
C4_29 F9_29 1.315(12) . ?
C4_29 F7_29 1.329(12) . ?
C4_29 F8_29 1.329(12) . ?
O1_30 C1_30 1.356(11) . ?
C1_30 C3_30 1.533(10) . ?
C1_30 C2_30 1.556(10) . ?
C1_30 C4_30 1.562(10) . ?
C2_30 F1_30 1.329(10) . ?
C2_30 F3_30 1.332(12) . ?
C2_30 F2_30 1.335(11) . ?
C3_30 F5_30 1.317(10) . ?
C3_30 F4_30 1.333(12) . ?
C3_30 F6_30 1.335(10) . ?
C4_30 F7_30 1.325(11) . ?
C4_30 F8_30 1.327(11) . ?
C4_30 F9_30 1.331(12) . ?
O1_31 C1_31 1.350(12) . ?
C1_31 C4_31 1.546(12) . ?
C1_31 C3_31 1.561(11) . ?
C1_31 C2_31 1.566(12) . ?
C2_31 F3_31 1.308(12) . ?
C2_31 F2_31 1.329(11) . ?
C2_31 F1_31 1.340(12) . ?
C3_31 F4_31 1.328(12) . ?
C3_31 F5_31 1.330(12) . ?
C3_31 F6_31 1.335(12) . ?
C4_31 F9_31 1.335(12) . ?
C4_31 F8_31 1.337(12) . ?
C4_31 F7_31 1.342(12) . ?
C1_32 C6_32 1.357(6) . ?
C1_32 F1_32 1.362(5) . ?
C1_32 C2_32 1.375(6) . ?
C2_32 C3_32 1.358(6) . ?
C2_32 F2_32 1.372(5) . ?
C3_32 C4_32 1.388(7) . ?
C4_32 C5_32 1.378(7) . ?
C5_32 C6_32 1.385(7) . ?
O1_33 C1_33 1.351(12) . ?
C1_33 C4_33 1.548(12) . ?
C1_33 C2_33 1.548(12) . ?
C1_33 C3_33 1.552(12) . ?
C2_33 F1_33 1.315(12) . ?
C2_33 F2_33 1.332(12) . ?
C2_33 F3_33 1.345(12) . ?
C3_33 F5_33 1.308(12) . ?
C3_33 F6_33 1.335(12) . ?
C3_33 F4_33 1.341(12) . ?
C4_33 F9_33 1.326(12) . ?
C4_33 F7_33 1.332(12) . ?
C4_33 F8_33 1.340(13) . ?
O1_34 C1_34 1.347(14) . ?
C1_34 C3_34 1.550(13) . ?
C1_34 C2_34 1.551(13) . ?
C1_34 C4_34 1.557(13) . ?
C2_34 F1_34 1.325(14) . ?
C2_34 F3_34 1.328(14) . ?
C2_34 F2_34 1.330(14) . ?
C3_34 F4_34 1.320(14) . ?
C3_34 F6_34 1.330(14) . ?
C3_34 F5_34 1.332(14) . ?
C4_34 F7_34 1.325(14) . ?
C4_34 F8_34 1.326(14) . ?
C4_34 F9_34 1.335(14) . ?
O1_36 C1_36 1.357(13) . ?
C1_36 C4_36 1.549(13) . ?
C1_36 C2_36 1.550(12) . ?
C1_36 C3_36 1.553(13) . ?
C2_36 F1_36 1.326(13) . ?
C2_36 F3_36 1.332(13) . ?
C2_36 F2_36 1.336(13) . ?
F3_36 F9_37 1.67(4) . ?
C3_36 F5_36 1.325(13) . ?
C3_36 F4_36 1.326(13) . ?
C3_36 F6_36 1.327(13) . ?
C4_36 F9_36 1.324(13) . ?
C4_36 F8_36 1.327(13) . ?
C4_36 F7_36 1.338(13) . ?
O1_37 C1_37 1.350(13) . ?
C1_37 C2_37 1.549(12) . ?
C1_37 C4_37 1.558(12) . ?
C1_37 C3_37 1.559(13) . ?
C2_37 F3_37 1.316(13) . ?
C2_37 F2_37 1.326(13) . ?
C2_37 F1_37 1.329(13) . ?
C3_37 F5_37 1.315(13) . ?
C3_37 F4_37 1.336(13) . ?
C3_37 F6_37 1.343(13) . ?
C4_37 F8_37 1.313(14) . ?
C4_37 F9_37 1.315(13) . ?
C4_37 F7_37 1.324(13) . ?
O1_38 C1_38 1.359(12) . ?
C1_38 C3_38 1.541(11) . ?
C1_38 C4_38 1.549(12) . ?
C1_38 C2_38 1.573(12) . ?
C2_38 F3_38 1.320(12) . ?
C2_38 F2_38 1.336(12) . ?
C2_38 F1_38 1.339(12) . ?
C3_38 F4_38 1.319(12) . ?
C3_38 F6_38 1.323(13) . ?
C3_38 F5_38 1.338(12) . ?
C4_38 F9_38 1.289(12) . ?
C4_38 F7_38 1.331(12) . ?
C4_38 F8_38 1.336(13) . ?
O1_12 C1_12 1.344(12) . ?
C1_12 C3_12 1.543(12) . ?
C1_12 C4_12 1.554(12) . ?
C1_12 C2_12 1.554(12) . ?
C2_12 F3_12 1.299(13) . ?
C2_12 F1_12 1.317(12) . ?
C2_12 F2_12 1.322(13) . ?
C3_12 F4_12 1.315(12) . ?
C3_12 F5_12 1.327(13) . ?
C3_12 F6_12 1.332(13) . ?
C4_12 F7_12 1.308(13) . ?
C4_12 F9_12 1.336(13) . ?
C4_12 F8_12 1.349(13) . ?
O1_35 C1_35 1.356(14) . ?
C1_35 C3_35 1.548(13) . ?
C1_35 C4_35 1.552(13) . ?
C1_35 C2_35 1.552(13) . ?
C2_35 F3_35 1.322(14) . ?
C2_35 F2_35 1.323(14) . ?
C2_35 F1_35 1.332(14) . ?
C3_35 F5_35 1.327(14) . ?
C3_35 F6_35 1.327(14) . ?
C3_35 F4_35 1.330(14) . ?
C4_35 F7_35 1.323(14) . ?
C4_35 F8_35 1.328(14) . ?
C4_35 F9_35 1.334(14) . ?
O1_39 C1_39 1.364(12) . ?
C1_39 C3_39 1.556(12) . ?
C1_39 C4_39 1.560(11) . ?
C1_39 C2_39 1.563(12) . ?
C2_39 F3_39 1.329(12) . ?
C2_39 F1_39 1.331(12) . ?
C2_39 F2_39 1.331(11) . ?
C3_39 F6_39 1.320(12) . ?
C3_39 F4_39 1.330(12) . ?
C3_39 F5_39 1.332(13) . ?
C4_39 F7_39 1.312(12) . ?
C4_39 F9_39 1.314(12) . ?
C4_39 F8_39 1.337(12) . ?
O1_40 C1_40 1.343(13) . ?
C1_40 C2_40 1.549(13) . ?
C1_40 C4_40 1.553(13) . ?
C1_40 C3_40 1.556(13) . ?
C2_40 F3_40 1.325(14) . ?
C2_40 F2_40 1.327(13) . ?
C2_40 F1_40 1.328(13) . ?
C3_40 F6_40 1.320(14) . ?
C3_40 F5_40 1.323(14) . ?
C3_40 F4_40 1.323(14) . ?
C4_40 F7_40 1.324(13) . ?
C4_40 F9_40 1.329(13) . ?
C4_40 F8_40 1.333(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
F1 Sr1 F2_17 82.53(10) . . ?
F1 Sr1 F1_16 84.94(10) . . ?
F2_17 Sr1 F1_16 57.88(8) . . ?
F1 Sr1 F2_15 78.36(10) . . ?
F2_17 Sr1 F2_15 118.43(8) . . ?
F1_16 Sr1 F2_15 163.28(9) . . ?
F1 Sr1 F1_15 79.31(10) . . ?
F2_17 Sr1 F1_15 161.77(10) . . ?
F1_16 Sr1 F1_15 118.47(8) . . ?
F2_15 Sr1 F1_15 59.13(8) . . ?
F1 Sr1 F2_16 80.18(10) . . ?
F2_17 Sr1 F2_16 115.39(8) . . ?
F1_16 Sr1 F2_16 58.90(7) . . ?
F2_15 Sr1 F2_16 117.89(8) . . ?
F1_15 Sr1 F2_16 59.91(8) . . ?
F1 Sr1 F1_17 79.64(10) . . ?
F2_17 Sr1 F1_17 58.71(7) . . ?
F1_16 Sr1 F1_17 116.03(7) . . ?
F2_15 Sr1 F1_17 60.47(7) . . ?
F1_15 Sr1 F1_17 118.70(7) . . ?
F2_16 Sr1 F1_17 159.59(8) . . ?
F1 Sr1 C4_27 149.39(12) . . ?
F2_17 Sr1 C4_27 127.10(12) . . ?
F1_16 Sr1 C4_27 115.81(12) . . ?
F2_15 Sr1 C4_27 79.88(12) . . ?
F1_15 Sr1 C4_27 71.10(11) . . ?
F2_16 Sr1 C4_27 91.38(11) . . ?
F1_17 Sr1 C4_27 107.65(11) . . ?
F1 Sr1 C5_27 150.32(11) . . ?
F2_17 Sr1 C5_27 106.67(11) . . ?
F1_16 Sr1 C5_27 124.11(10) . . ?
F2_15 Sr1 C5_27 72.45(10) . . ?
F1_15 Sr1 C5_27 90.07(11) . . ?
F2_16 Sr1 C5_27 118.24(10) . . ?
F1_17 Sr1 C5_27 81.48(10) . . ?
C4_27 Sr1 C5_27 27.25(13) . . ?
F1 Sr1 C6_27 152.79(12) . . ?
F2_17 Sr1 C6_27 80.49(11) . . ?
F1_16 Sr1 C6_27 103.53(10) . . ?
F2_15 Sr1 C6_27 91.26(10) . . ?
F1_15 Sr1 C6_27 116.91(10) . . ?
F2_16 Sr1 C6_27 126.47(10) . . ?
F1_17 Sr1 C6_27 73.39(10) . . ?
C4_27 Sr1 C6_27 48.15(12) . . ?
C5_27 Sr1 C6_27 27.22(11) . . ?
F1 Sr1 C1_27 154.83(12) . . ?
F2_17 Sr1 C1_27 72.86(12) . . ?
F1_16 Sr1 C1_27 77.66(11) . . ?
F2_15 Sr1 C1_27 117.91(10) . . ?
F1_15 Sr1 C1_27 125.04(12) . . ?
F2_16 Sr1 C1_27 105.41(12) . . ?
F1_17 Sr1 C1_27 91.73(12) . . ?
C4_27 Sr1 C1_27 55.78(13) . . ?
C5_27 Sr1 C1_27 47.77(12) . . ?
C6_27 Sr1 C1_27 27.05(12) . . ?
F1 Sr1 C3_27 151.19(12) . . ?
F2_17 Sr1 C3_27 117.69(13) . . ?
F1_16 Sr1 C3_27 89.18(12) . . ?
F2_15 Sr1 C3_27 105.79(12) . . ?
F1_15 Sr1 C3_27 78.85(12) . . ?
F2_16 Sr1 C3_27 72.69(10) . . ?
F1_17 Sr1 C3_27 127.72(10) . . ?
C4_27 Sr1 C3_27 27.01(14) . . ?
C5_27 Sr1 C3_27 47.80(12) . . ?
C6_27 Sr1 C3_27 55.84(12) . . ?
C1_27 Sr1 C3_27 47.54(14) . . ?
Al6 F2 Al6 180.00(6) . 2_766 ?
Al4 F4 Al4 180.0 2_565 . ?
F3 F3 Al3 87(3) 2 . ?
F3 F3 Al3 82(3) 2 2 ?
Al3 F3 Al3 168.9(3) . 2 ?
Al1 F1 Sr1 167.41(18) . . ?
Al2 F5 Al2 180.0 2_756 . ?
F6 Sr2 F2_13 90.35(9) . . ?
F6 Sr2 F1_14 74.22(9) . . ?
F2_13 Sr2 F1_14 164.58(8) . . ?
F6 Sr2 F1_32 82.52(10) . . ?
F2_13 Sr2 F1_32 59.61(8) . . ?
F1_14 Sr2 F1_32 116.71(8) . . ?
F6 Sr2 F2_32 84.36(9) . . ?
F2_13 Sr2 F2_32 118.38(8) . . ?
F1_14 Sr2 F2_32 60.90(8) . . ?
F1_32 Sr2 F2_32 58.82(8) . . ?
F6 Sr2 F2_14 77.44(10) . . ?
F2_13 Sr2 F2_14 118.50(8) . . ?
F1_14 Sr2 F2_14 59.05(8) . . ?
F1_32 Sr2 F2_14 159.91(9) . . ?
F2_32 Sr2 F2_14 119.88(8) . . ?
F6 Sr2 F1_13 77.98(9) . . ?
F2_13 Sr2 F1_13 58.66(8) . . ?
F1_14 Sr2 F1_13 116.60(8) . . ?
F1_32 Sr2 F1_13 114.46(8) . . ?
F2_32 Sr2 F1_13 161.96(9) . . ?
F2_14 Sr2 F1_13 59.84(8) . . ?
F6 Sr2 C6_28 146.57(12) . . ?
F2_13 Sr2 C6_28 115.80(11) . . ?
F1_14 Sr2 C6_28 78.70(11) . . ?
F1_32 Sr2 C6_28 127.86(13) . . ?
F2_32 Sr2 C6_28 99.34(13) . . ?
F2_14 Sr2 C6_28 71.93(12) . . ?
F1_13 Sr2 C6_28 97.45(14) . . ?
F6 Sr2 C1_28 148.77(12) . . ?
F2_13 Sr2 C1_28 119.82(12) . . ?
F1_14 Sr2 C1_28 75.43(11) . . ?
F1_32 Sr2 C1_28 104.89(14) . . ?
F2_32 Sr2 C1_28 74.56(13) . . ?
F2_14 Sr2 C1_28 93.19(14) . . ?
F1_13 Sr2 C1_28 123.08(13) . . ?
C6_28 Sr2 C1_28 26.79(16) . . ?
F6 Sr2 C2_28 154.22(12) . . ?
F2_13 Sr2 C2_28 97.79(12) . . ?
F1_14 Sr2 C2_28 96.19(12) . . ?
F1_32 Sr2 C2_28 80.68(12) . . ?
F2_32 Sr2 C2_28 70.23(11) . . ?
F2_14 Sr2 C2_28 118.63(12) . . ?
F1_13 Sr2 C2_28 126.97(11) . . ?
C6_28 Sr2 C2_28 47.35(15) . . ?
C1_28 Sr2 C2_28 26.69(16) . . ?
F6 Sr2 C5_28 149.63(11) . . ?
F2_13 Sr2 C5_28 90.09(11) . . ?
F1_14 Sr2 C5_28 103.27(12) . . ?
F1_32 Sr2 C5_28 123.13(11) . . ?
F2_32 Sr2 C5_28 121.57(11) . . ?
F2_14 Sr2 C5_28 75.73(11) . . ?
F1_13 Sr2 C5_28 76.41(11) . . ?
C6_28 Sr2 C5_28 27.08(15) . . ?
C1_28 Sr2 C5_28 47.42(14) . . ?
C2_28 Sr2 C5_28 55.25(13) . . ?
F6 Sr2 C4_28 155.25(11) . . ?
F2_13 Sr2 C4_28 68.82(10) . . ?
F1_14 Sr2 C4_28 126.15(10) . . ?
F1_32 Sr2 C4_28 97.24(11) . . ?
F2_32 Sr2 C4_28 116.81(11) . . ?
F2_14 Sr2 C4_28 100.29(11) . . ?
F1_13 Sr2 C4_28 79.69(11) . . ?
C6_28 Sr2 C4_28 47.60(13) . . ?
C1_28 Sr2 C4_28 55.28(12) . . ?
C2_28 Sr2 C4_28 47.40(12) . . ?
C5_28 Sr2 C4_28 26.79(13) . . ?
O1_30 Al6 O1_6 112.3(8) . . ?
O1_5 Al6 O1_6 111.8(7) . . ?
O1_30 Al6 O1_4 114.8(10) . . ?
O1_5 Al6 O1_4 118.4(8) . . ?
O1_6 Al6 O1_4 110.54(15) . . ?
O1_30 Al6 F2 109.3(8) . . ?
O1_5 Al6 F2 105.8(7) . . ?
O1_6 Al6 F2 107.86(11) . . ?
O1_4 Al6 F2 101.33(11) . . ?
O1_34 Al2 O1_1 102.1(17) . . ?
O1_1 Al2 O1_3 113.62(18) . . ?
O1_34 Al2 O1_2 123.6(16) . . ?
O1_1 Al2 O1_2 115.75(16) . . ?
O1_3 Al2 O1_2 108.91(19) . . ?
O1_34 Al2 F5 104.2(17) . . ?
O1_1 Al2 F5 107.93(12) . . ?
O1_3 Al2 F5 107.74(16) . . ?
O1_2 Al2 F5 101.96(12) . . ?
O1_40 Al3 O1_12 111.9(16) . . ?
O1_22 Al3 O1_21 104.7(5) . . ?
O1_22 Al3 O1_23 115.5(5) . . ?
O1_21 Al3 O1_23 117.5(3) . . ?
O1_40 Al3 O1_38 99.3(15) . . ?
O1_12 Al3 O1_38 133.6(8) . . ?
O1_40 Al3 F3 100.4(16) . . ?
O1_22 Al3 F3 106.0(6) . . ?
O1_12 Al3 F3 106.4(7) . . ?
O1_21 Al3 F3 114.7(3) . . ?
O1_23 Al3 F3 98.1(3) . . ?
O1_38 Al3 F3 100.3(7) . . ?
O1_22 Al3 F3 108.2(6) . 2 ?
O1_21 Al3 F3 103.9(3) . 2 ?
O1_23 Al3 F3 106.2(3) . 2 ?
F3 Al3 F3 11.1(3) . 2 ?
O1_10 Al4 O1_33 113.1(9) . . ?
O1_10 Al4 O1_11 115.45(19) . . ?
O1_33 Al4 O1_11 111.5(9) . . ?
O1_10 Al4 O1_9 113.2(4) . . ?
O1_11 Al4 O1_9 107.8(5) . . ?
O1_10 Al4 F4 108.33(14) . . ?
O1_33 Al4 F4 105.8(10) . . ?
O1_11 Al4 F4 101.53(12) . . ?
O1_9 Al4 F4 109.9(5) . . ?
O1_36 Al5 O1_18 85.4(8) . . ?
O1_18 Al5 O1_19 110.6(3) . . ?
O1_36 Al5 F6 114.0(9) . . ?
O1_18 Al5 F6 107.21(18) . . ?
O1_19 Al5 F6 112.0(2) . . ?
O1_18 Al5 O1_20 114.2(2) . . ?
O1_19 Al5 O1_20 111.6(3) . . ?
F6 Al5 O1_20 100.8(2) . . ?
O1_36 Al5 O1_37 137.2(14) . . ?
O1_18 Al5 O1_37 111.7(10) . . ?
F6 Al5 O1_37 98.5(11) . . ?
O1_29 Al1 O1_31 114.1(6) . . ?
O1_29 Al1 O1_35 115(2) . . ?
O1_31 Al1 O1_35 105.5(17) . . ?
O1_29 Al1 F1 113.3(7) . . ?
O1_31 Al1 F1 92.8(4) . . ?
O1_26 Al1 F1 109.5(4) . . ?
O1_35 Al1 F1 114.4(15) . . ?
O1_26 Al1 O1_24 117.2(5) . . ?
F1 Al1 O1_24 100.0(3) . . ?
O1_26 Al1 O1_25 111.6(3) . . ?
F1 Al1 O1_25 110.5(2) . . ?
O1_24 Al1 O1_25 107.4(3) . . ?
F1 Al1 O1_39 106.1(7) . . ?
Al5 F6 Sr2 166.97(17) . . ?
C1_1 O1_1 Al2 154.4(3) . . ?
O1_1 C1_1 C2_1 109.2(3) . . ?
O1_1 C1_1 C3_1 108.0(3) . . ?
C2_1 C1_1 C3_1 109.9(4) . . ?
O1_1 C1_1 C4_1 111.2(4) . . ?
C2_1 C1_1 C4_1 110.0(4) . . ?
C3_1 C1_1 C4_1 108.6(3) . . ?
F3_1 C2_1 F2_1 107.7(4) . . ?
F3_1 C2_1 F1_1 107.8(4) . . ?
F2_1 C2_1 F1_1 108.4(4) . . ?
F3_1 C2_1 C1_1 110.3(4) . . ?
F2_1 C2_1 C1_1 112.8(4) . . ?
F1_1 C2_1 C1_1 109.7(4) . . ?
F4_1 C3_1 F6_1 107.8(4) . . ?
F4_1 C3_1 F5_1 107.3(4) . . ?
F6_1 C3_1 F5_1 108.2(4) . . ?
F4_1 C3_1 C1_1 110.6(4) . . ?
F6_1 C3_1 C1_1 111.8(4) . . ?
F5_1 C3_1 C1_1 110.9(4) . . ?
F8_1 C4_1 F7_1 108.3(4) . . ?
F8_1 C4_1 F9_1 109.6(4) . . ?
F7_1 C4_1 F9_1 107.2(4) . . ?
F8_1 C4_1 C1_1 111.8(4) . . ?
F7_1 C4_1 C1_1 110.9(4) . . ?
F9_1 C4_1 C1_1 109.0(4) . . ?
C1_2 O1_2 Al2 145.0(3) . . ?
O1_2 C1_2 C4_2 110.3(4) . . ?
O1_2 C1_2 C3_2 111.0(4) . . ?
C4_2 C1_2 C3_2 108.5(4) . . ?
O1_2 C1_2 C2_2 108.1(4) . . ?
C4_2 C1_2 C2_2 109.7(4) . . ?
C3_2 C1_2 C2_2 109.2(4) . . ?
F3_2 C2_2 F1_2 109.1(5) . . ?
F3_2 C2_2 F2_2 106.5(4) . . ?
F1_2 C2_2 F2_2 108.0(4) . . ?
F3_2 C2_2 C1_2 111.4(4) . . ?
F1_2 C2_2 C1_2 109.7(4) . . ?
F2_2 C2_2 C1_2 112.0(4) . . ?
F4_2 C3_2 F6_2 108.7(5) . . ?
F4_2 C3_2 F5_2 106.5(5) . . ?
F6_2 C3_2 F5_2 107.8(5) . . ?
F4_2 C3_2 C1_2 110.8(4) . . ?
F6_2 C3_2 C1_2 112.9(4) . . ?
F5_2 C3_2 C1_2 109.9(5) . . ?
F9_2 C4_2 F7_2 110.5(5) . . ?
F9_2 C4_2 F8_2 107.3(5) . . ?
F7_2 C4_2 F8_2 107.4(5) . . ?
F9_2 C4_2 C1_2 111.0(4) . . ?
F7_2 C4_2 C1_2 109.2(5) . . ?
F8_2 C4_2 C1_2 111.4(4) . . ?
C1_3 O1_3 Al2 148.7(4) . . ?
O1_3 C1_3 C4_3 110.1(4) . . ?
O1_3 C1_3 C3_3 107.2(4) . . ?
C4_3 C1_3 C3_3 108.4(4) . . ?
O1_3 C1_3 C2_3 111.6(4) . . ?
C4_3 C1_3 C2_3 109.8(4) . . ?
C3_3 C1_3 C2_3 109.7(4) . . ?
F2_3 C2_3 F3_3 108.2(4) . . ?
F2_3 C2_3 F1_3 108.4(4) . . ?
F3_3 C2_3 F1_3 107.7(4) . . ?
F2_3 C2_3 C1_3 112.1(4) . . ?
F3_3 C2_3 C1_3 110.3(4) . . ?
F1_3 C2_3 C1_3 110.0(4) . . ?
F5_3 C3_3 F6_3 108.7(5) . . ?
F5_3 C3_3 F4_3 105.7(5) . . ?
F6_3 C3_3 F4_3 108.2(4) . . ?
F5_3 C3_3 C1_3 110.3(4) . . ?
F6_3 C3_3 C1_3 112.3(5) . . ?
F4_3 C3_3 C1_3 111.4(4) . . ?
F8_3 C4_3 F7_3 109.5(4) . . ?
F8_3 C4_3 F9_3 107.6(5) . . ?
F7_3 C4_3 F9_3 107.7(4) . . ?
F8_3 C4_3 C1_3 112.0(4) . . ?
F7_3 C4_3 C1_3 111.1(5) . . ?
F9_3 C4_3 C1_3 108.8(4) . . ?
C1_4 O1_4 Al6 144.7(3) . . ?
O1_4 C1_4 C3_4 110.6(3) . . ?
O1_4 C1_4 C2_4 111.0(3) . . ?
C3_4 C1_4 C2_4 108.7(4) . . ?
O1_4 C1_4 C4_4 107.6(3) . . ?
C3_4 C1_4 C4_4 109.8(4) . . ?
C2_4 C1_4 C4_4 109.1(3) . . ?
F3_4 C2_4 F1_4 107.1(3) . . ?
F3_4 C2_4 F2_4 107.6(3) . . ?
F1_4 C2_4 F2_4 107.2(3) . . ?
F3_4 C2_4 C1_4 110.2(3) . . ?
F1_4 C2_4 C1_4 110.8(3) . . ?
F2_4 C2_4 C1_4 113.6(3) . . ?
F4_4 C3_4 F6_4 109.5(4) . . ?
F4_4 C3_4 F5_4 105.3(5) . . ?
F6_4 C3_4 F5_4 107.2(5) . . ?
F4_4 C3_4 C1_4 111.2(4) . . ?
F6_4 C3_4 C1_4 112.5(4) . . ?
F5_4 C3_4 C1_4 110.8(4) . . ?
F9_4 C4_4 F7_4 109.0(5) . . ?
F9_4 C4_4 F8_4 107.5(4) . . ?
F7_4 C4_4 F8_4 108.3(4) . . ?
F9_4 C4_4 C1_4 111.5(4) . . ?
F7_4 C4_4 C1_4 108.9(4) . . ?
F8_4 C4_4 C1_4 111.6(4) . . ?
C1_5 O1_5 Al6 154.0(14) . . ?
O1_5 C1_5 C4_5 108.0(11) . . ?
O1_5 C1_5 C2_5 110.1(10) . . ?
C4_5 C1_5 C2_5 110.4(7) . . ?
O1_5 C1_5 C3_5 109.1(10) . . ?
C4_5 C1_5 C3_5 110.0(7) . . ?
C2_5 C1_5 C3_5 109.3(7) . . ?
F1_5 C2_5 F3_5 108.4(9) . . ?
F1_5 C2_5 F2_5 108.1(9) . . ?
F3_5 C2_5 F2_5 105.3(10) . . ?
F1_5 C2_5 C1_5 110.5(7) . . ?
F3_5 C2_5 C1_5 111.9(9) . . ?
F2_5 C2_5 C1_5 112.3(8) . . ?
F6_5 C3_5 F5_5 106.5(10) . . ?
F6_5 C3_5 F4_5 106.3(12) . . ?
F5_5 C3_5 F4_5 108.4(8) . . ?
F6_5 C3_5 C1_5 112.7(11) . . ?
F5_5 C3_5 C1_5 111.9(7) . . ?
F4_5 C3_5 C1_5 110.7(9) . . ?
F9_5 C4_5 F8_5 111.7(11) . . ?
F9_5 C4_5 F7_5 105.3(10) . . ?
F8_5 C4_5 F7_5 107.5(7) . . ?
F9_5 C4_5 C1_5 108.0(10) . . ?
F8_5 C4_5 C1_5 112.3(7) . . ?
F7_5 C4_5 C1_5 111.9(7) . . ?
C1_6 O1_6 Al6 148.1(3) . . ?
O1_6 C1_6 C3_6 110.8(3) . . ?
O1_6 C1_6 C4_6 108.0(3) . . ?
C3_6 C1_6 C4_6 109.2(3) . . ?
O1_6 C1_6 C2_6 110.3(3) . . ?
C3_6 C1_6 C2_6 109.5(3) . . ?
C4_6 C1_6 C2_6 109.0(3) . . ?
F2_6 C2_6 F1_6 108.1(4) . . ?
F2_6 C2_6 F3_6 107.6(4) . . ?
F1_6 C2_6 F3_6 108.5(4) . . ?
F2_6 C2_6 C1_6 112.6(3) . . ?
F1_6 C2_6 C1_6 110.9(4) . . ?
F3_6 C2_6 C1_6 109.0(3) . . ?
F4_6 C3_6 F5_6 106.9(3) . . ?
F4_6 C3_6 F6_6 108.0(3) . . ?
F5_6 C3_6 F6_6 108.2(3) . . ?
F4_6 C3_6 C1_6 111.0(3) . . ?
F5_6 C3_6 C1_6 110.8(3) . . ?
F6_6 C3_6 C1_6 111.7(3) . . ?
F9_6 C4_6 F8_6 108.1(4) . . ?
F9_6 C4_6 F7_6 107.4(4) . . ?
F8_6 C4_6 F7_6 107.2(4) . . ?
F9_6 C4_6 C1_6 110.7(3) . . ?
F8_6 C4_6 C1_6 112.7(4) . . ?
F7_6 C4_6 C1_6 110.6(4) . . ?
C1_9 O1_9 Al4 147.9(9) . . ?
O1_9 C1_9 C3_9 112.0(8) . . ?
O1_9 C1_9 C2_9 111.1(8) . . ?
C3_9 C1_9 C2_9 109.8(6) . . ?
O1_9 C1_9 C4_9 105.7(7) . . ?
C3_9 C1_9 C4_9 109.4(7) . . ?
C2_9 C1_9 C4_9 108.7(7) . . ?
F3_9 C2_9 F1_9 105.1(8) . . ?
F3_9 C2_9 F2_9 107.6(8) . . ?
F1_9 C2_9 F2_9 109.9(8) . . ?
F3_9 C2_9 C1_9 111.2(7) . . ?
F1_9 C2_9 C1_9 110.3(7) . . ?
F2_9 C2_9 C1_9 112.5(8) . . ?
F4_9 C3_9 F6_9 107.5(8) . . ?
F4_9 C3_9 F5_9 105.6(8) . . ?
F6_9 C3_9 F5_9 109.2(8) . . ?
F4_9 C3_9 C1_9 111.4(7) . . ?
F6_9 C3_9 C1_9 113.1(9) . . ?
F5_9 C3_9 C1_9 109.8(7) . . ?
F9_9 C4_9 F7_9 107.6(8) . . ?
F9_9 C4_9 F8_9 106.0(9) . . ?
F7_9 C4_9 F8_9 109.8(9) . . ?
F9_9 C4_9 C1_9 110.8(7) . . ?
F7_9 C4_9 C1_9 110.1(7) . . ?
F8_9 C4_9 C1_9 112.2(9) . . ?
C1_10 O1_10 Al4 153.8(3) . . ?
O1_10 C1_10 C2_10 110.1(4) . . ?
O1_10 C1_10 C4_10 106.8(4) . . ?
C2_10 C1_10 C4_10 110.3(4) . . ?
O1_10 C1_10 C3_10 109.8(4) . . ?
C2_10 C1_10 C3_10 109.2(4) . . ?
C4_10 C1_10 C3_10 110.7(4) . . ?
F3_10 C2_10 F2_10 107.9(5) . . ?
F3_10 C2_10 F1_10 107.2(5) . . ?
F2_10 C2_10 F1_10 106.5(4) . . ?
F3_10 C2_10 C1_10 110.8(4) . . ?
F2_10 C2_10 C1_10 112.6(4) . . ?
F1_10 C2_10 C1_10 111.7(5) . . ?
F6_10 C3_10 F5_10 108.3(4) . . ?
F6_10 C3_10 F4_10 107.9(4) . . ?
F5_10 C3_10 F4_10 107.1(4) . . ?
F6_10 C3_10 C1_10 112.7(4) . . ?
F5_10 C3_10 C1_10 110.9(4) . . ?
F4_10 C3_10 C1_10 109.8(4) . . ?
F7_10 C4_10 F8_10 107.7(4) . . ?
F7_10 C4_10 F9_10 107.9(4) . . ?
F8_10 C4_10 F9_10 107.6(4) . . ?
F7_10 C4_10 C1_10 111.3(4) . . ?
F8_10 C4_10 C1_10 111.3(4) . . ?
F9_10 C4_10 C1_10 110.8(4) . . ?
C1_11 O1_11 Al4 144.8(3) . . ?
O1_11 C1_11 C2_11 110.1(4) . . ?
O1_11 C1_11 C4_11 112.3(4) . . ?
C2_11 C1_11 C4_11 107.9(4) . . ?
O1_11 C1_11 C3_11 107.1(3) . . ?
C2_11 C1_11 C3_11 109.4(4) . . ?
C4_11 C1_11 C3_11 110.0(4) . . ?
F3_11 C2_11 F1_11 108.5(5) . . ?
F3_11 C2_11 F2_11 107.0(4) . . ?
F1_11 C2_11 F2_11 107.7(4) . . ?
F3_11 C2_11 C1_11 111.0(4) . . ?
F1_11 C2_11 C1_11 110.9(4) . . ?
F2_11 C2_11 C1_11 111.7(4) . . ?
F4_11 C3_11 F6_11 107.4(5) . . ?
F4_11 C3_11 F5_11 109.7(5) . . ?
F6_11 C3_11 F5_11 110.7(4) . . ?
F4_11 C3_11 C1_11 110.6(4) . . ?
F6_11 C3_11 C1_11 110.1(4) . . ?
F5_11 C3_11 C1_11 108.4(4) . . ?
F9_11 C4_11 F8_11 106.9(4) . . ?
F9_11 C4_11 F7_11 107.8(4) . . ?
F8_11 C4_11 F7_11 109.4(4) . . ?
F9_11 C4_11 C1_11 110.2(4) . . ?
F8_11 C4_11 C1_11 112.7(4) . . ?
F7_11 C4_11 C1_11 109.6(4) . . ?
C6_13 C1_13 C2_13 121.6(4) . . ?
C6_13 C1_13 F1_13 122.1(4) . . ?
C2_13 C1_13 F1_13 116.3(4) . . ?
C3_13 C2_13 F2_13 121.3(4) . . ?
C3_13 C2_13 C1_13 122.1(4) . . ?
F2_13 C2_13 C1_13 116.6(3) . . ?
C2_13 C3_13 C4_13 117.2(4) . . ?
C3_13 C4_13 C5_13 120.8(4) . . ?
C4_13 C5_13 C6_13 121.4(4) . . ?
C1_13 C6_13 C5_13 116.9(4) . . ?
C1_13 F1_13 Sr2 123.1(2) . . ?
C2_13 F2_13 Sr2 125.3(2) . . ?
C2_14 C1_14 C6_14 121.2(4) . . ?
C2_14 C1_14 F1_14 117.4(4) . . ?
C6_14 C1_14 F1_14 121.5(4) . . ?
C1_14 C2_14 C3_14 122.2(4) . . ?
C1_14 C2_14 F2_14 117.0(4) . . ?
C3_14 C2_14 F2_14 120.8(4) . . ?
C2_14 C3_14 C4_14 117.4(5) . . ?
C5_14 C4_14 C3_14 120.2(5) . . ?
C4_14 C5_14 C6_14 122.2(5) . . ?
C1_14 C6_14 C5_14 116.8(5) . . ?
C1_14 F1_14 Sr2 122.5(2) . . ?
C2_14 F2_14 Sr2 122.3(3) . . ?
C6_15 C1_15 F1_15 121.2(4) . . ?
C6_15 C1_15 C2_15 121.7(4) . . ?
F1_15 C1_15 C2_15 117.1(3) . . ?
C3_15 C2_15 C1_15 122.0(4) . . ?
C3_15 C2_15 F2_15 120.8(4) . . ?
C1_15 C2_15 F2_15 117.3(3) . . ?
C2_15 C3_15 C4_15 116.8(4) . . ?
C5_15 C4_15 C3_15 121.6(4) . . ?
C4_15 C5_15 C6_15 120.5(5) . . ?
C1_15 C6_15 C5_15 117.5(5) . . ?
C1_15 F1_15 Sr1 122.7(2) . . ?
C2_15 F2_15 Sr1 122.5(2) . . ?
F1_16 C1_16 C6_16 121.2(4) . . ?
F1_16 C1_16 C2_16 117.7(3) . . ?
C6_16 C1_16 C2_16 121.2(4) . . ?
C3_16 C2_16 F2_16 121.7(4) . . ?
C3_16 C2_16 C1_16 122.0(4) . . ?
F2_16 C2_16 C1_16 116.3(3) . . ?
C2_16 C3_16 C4_16 117.5(4) . . ?
C5_16 C4_16 C3_16 120.6(4) . . ?
C4_16 C5_16 C6_16 121.2(4) . . ?
C1_16 C6_16 C5_16 117.4(4) . . ?
C1_16 F1_16 Sr1 123.4(2) . . ?
C2_16 F2_16 Sr1 123.7(2) . . ?
C2_17 C1_17 C6_17 122.0(4) . . ?
C2_17 C1_17 F1_17 117.1(4) . . ?
C6_17 C1_17 F1_17 120.9(4) . . ?
C1_17 C2_17 C3_17 121.4(4) . . ?
C1_17 C2_17 F2_17 116.9(4) . . ?
C3_17 C2_17 F2_17 121.6(4) . . ?
C2_17 C3_17 C4_17 117.9(4) . . ?
C3_17 C4_17 C5_17 120.6(4) . . ?
C6_17 C5_17 C4_17 121.2(4) . . ?
C1_17 C6_17 C5_17 116.8(4) . . ?
C1_17 F1_17 Sr1 121.9(2) . . ?
C2_17 F2_17 Sr1 124.9(2) . . ?
C1_18 O1_18 Al5 149.5(3) . . ?
O1_18 C1_18 C4_18 108.2(4) . . ?
O1_18 C1_18 C3_18 111.1(4) . . ?
C4_18 C1_18 C3_18 111.4(4) . . ?
O1_18 C1_18 C2_18 108.7(4) . . ?
C4_18 C1_18 C2_18 110.1(4) . . ?
C3_18 C1_18 C2_18 107.4(4) . . ?
F3_18 C2_18 F1_18 108.7(4) . . ?
F3_18 C2_18 F2_18 107.7(4) . . ?
F1_18 C2_18 F2_18 106.2(4) . . ?
F3_18 C2_18 C1_18 110.8(4) . . ?
F1_18 C2_18 C1_18 111.2(4) . . ?
F2_18 C2_18 C1_18 112.1(4) . . ?
F6_18 C3_18 F5_18 107.4(5) . . ?
F6_18 C3_18 F4_18 108.4(5) . . ?
F5_18 C3_18 F4_18 107.6(5) . . ?
F6_18 C3_18 C1_18 111.9(5) . . ?
F5_18 C3_18 C1_18 112.6(4) . . ?
F4_18 C3_18 C1_18 108.8(5) . . ?
F8_18 C4_18 F9_18 109.0(5) . . ?
F8_18 C4_18 F7_18 107.5(5) . . ?
F9_18 C4_18 F7_18 106.9(5) . . ?
F8_18 C4_18 C1_18 112.4(5) . . ?
F9_18 C4_18 C1_18 111.0(4) . . ?
F7_18 C4_18 C1_18 109.8(5) . . ?
C1_19 O1_19 Al5 150.0(6) . . ?
O1_19 C1_19 C4_19 109.3(5) . . ?
O1_19 C1_19 C3_19 112.7(5) . . ?
C4_19 C1_19 C3_19 109.2(4) . . ?
O1_19 C1_19 C2_19 109.0(5) . . ?
C4_19 C1_19 C2_19 108.0(5) . . ?
C3_19 C1_19 C2_19 108.5(4) . . ?
F1_19 C2_19 F2_19 109.6(5) . . ?
F1_19 C2_19 F3_19 107.4(5) . . ?
F2_19 C2_19 F3_19 106.8(5) . . ?
F1_19 C2_19 C1_19 110.6(5) . . ?
F2_19 C2_19 C1_19 112.8(5) . . ?
F3_19 C2_19 C1_19 109.5(4) . . ?
F6_19 C3_19 F4_19 107.5(5) . . ?
F6_19 C3_19 F5_19 109.1(5) . . ?
F4_19 C3_19 F5_19 107.5(5) . . ?
F6_19 C3_19 C1_19 112.8(5) . . ?
F4_19 C3_19 C1_19 109.9(5) . . ?
F5_19 C3_19 C1_19 109.8(5) . . ?
F8_19 C4_19 F7_19 107.4(5) . . ?
F8_19 C4_19 F9_19 108.8(6) . . ?
F7_19 C4_19 F9_19 106.6(5) . . ?
F8_19 C4_19 C1_19 113.8(5) . . ?
F7_19 C4_19 C1_19 109.9(5) . . ?
F9_19 C4_19 C1_19 110.1(5) . . ?
C1_20 O1_20 Al5 149.5(4) . . ?
O1_20 C1_20 C3_20 110.5(5) . . ?
O1_20 C1_20 C4_20 110.6(4) . . ?
C3_20 C1_20 C4_20 109.3(4) . . ?
O1_20 C1_20 C2_20 107.4(4) . . ?
C3_20 C1_20 C2_20 109.7(4) . . ?
C4_20 C1_20 C2_20 109.3(4) . . ?
F3_20 C2_20 F1_20 106.4(5) . . ?
F3_20 C2_20 F2_20 106.7(4) . . ?
F1_20 C2_20 F2_20 107.4(5) . . ?
F3_20 C2_20 C1_20 111.9(5) . . ?
F1_20 C2_20 C1_20 111.2(4) . . ?
F2_20 C2_20 C1_20 112.9(4) . . ?
F4_20 C3_20 F5_20 107.2(4) . . ?
F4_20 C3_20 F6_20 108.8(5) . . ?
F5_20 C3_20 F6_20 107.1(4) . . ?
F4_20 C3_20 C1_20 110.8(4) . . ?
F5_20 C3_20 C1_20 111.9(4) . . ?
F6_20 C3_20 C1_20 110.8(4) . . ?
F7_20 C4_20 F8_20 108.2(4) . . ?
F7_20 C4_20 F9_20 107.1(4) . . ?
F8_20 C4_20 F9_20 107.4(4) . . ?
F7_20 C4_20 C1_20 112.0(4) . . ?
F8_20 C4_20 C1_20 112.4(4) . . ?
F9_20 C4_20 C1_20 109.5(4) . . ?
C1_21 O1_21 Al3 151.7(5) . . ?
O1_21 C1_21 C3_21 107.6(6) . . ?
O1_21 C1_21 C2_21 115.5(6) . . ?
C3_21 C1_21 C2_21 110.3(6) . . ?
O1_21 C1_21 C4_21 105.8(6) . . ?
C3_21 C1_21 C4_21 109.9(6) . . ?
C2_21 C1_21 C4_21 107.5(6) . . ?
F2_21 C2_21 F1_21 107.3(7) . . ?
F2_21 C2_21 F3_21 109.3(7) . . ?
F1_21 C2_21 F3_21 105.1(7) . . ?
F2_21 C2_21 C1_21 115.5(6) . . ?
F1_21 C2_21 C1_21 112.3(6) . . ?
F3_21 C2_21 C1_21 106.8(6) . . ?
F6_21 C3_21 F4_21 112.0(9) . . ?
F6_21 C3_21 F5_21 104.6(8) . . ?
F4_21 C3_21 F5_21 106.2(8) . . ?
F6_21 C3_21 C1_21 113.1(7) . . ?
F4_21 C3_21 C1_21 110.3(7) . . ?
F5_21 C3_21 C1_21 110.3(7) . . ?
F9_21 C4_21 F8_21 108.1(10) . . ?
F9_21 C4_21 F7_21 108.6(8) . . ?
F8_21 C4_21 F7_21 108.8(10) . . ?
F9_21 C4_21 C1_21 111.5(7) . . ?
F8_21 C4_21 C1_21 112.3(9) . . ?
F7_21 C4_21 C1_21 107.5(6) . . ?
C1_22 O1_22 Al3 156.6(11) . . ?
O1_22 C1_22 C3_22 113.6(9) . . ?
O1_22 C1_22 C4_22 104.8(9) . . ?
C3_22 C1_22 C4_22 109.0(7) . . ?
O1_22 C1_22 C2_22 111.6(8) . . ?
C3_22 C1_22 C2_22 108.5(7) . . ?
C4_22 C1_22 C2_22 109.1(7) . . ?
F3_22 C2_22 F1_22 106.2(10) . . ?
F3_22 C2_22 F2_22 104.9(10) . . ?
F1_22 C2_22 F2_22 108.7(11) . . ?
F3_22 C2_22 C1_22 113.2(8) . . ?
F1_22 C2_22 C1_22 110.8(8) . . ?
F2_22 C2_22 C1_22 112.6(10) . . ?
F5_22 C3_22 F6_22 108.0(10) . . ?
F5_22 C3_22 F4_22 109.3(7) . . ?
F6_22 C3_22 F4_22 107.5(10) . . ?
F5_22 C3_22 C1_22 110.3(7) . . ?
F6_22 C3_22 C1_22 112.0(10) . . ?
F4_22 C3_22 C1_22 109.7(7) . . ?
F7_22 C4_22 F8_22 117.1(12) . . ?
F7_22 C4_22 F9_22 107.7(9) . . ?
F8_22 C4_22 F9_22 100.5(10) . . ?
F7_22 C4_22 C1_22 110.2(7) . . ?
F8_22 C4_22 C1_22 110.0(10) . . ?
F9_22 C4_22 C1_22 110.9(9) . . ?
C1_23 O1_23 Al3 149.4(4) . . ?
O1_23 C1_23 C4_23 110.2(5) . . ?
O1_23 C1_23 C3_23 107.9(4) . . ?
C4_23 C1_23 C3_23 110.4(4) . . ?
O1_23 C1_23 C2_23 110.3(4) . . ?
C4_23 C1_23 C2_23 109.2(4) . . ?
C3_23 C1_23 C2_23 108.9(4) . . ?
F2_23 C2_23 F3_23 108.5(5) . . ?
F2_23 C2_23 F1_23 106.8(5) . . ?
F3_23 C2_23 F1_23 106.4(5) . . ?
F2_23 C2_23 C1_23 113.3(5) . . ?
F3_23 C2_23 C1_23 110.4(4) . . ?
F1_23 C2_23 C1_23 111.1(5) . . ?
F5_23 C3_23 F4_23 108.4(5) . . ?
F5_23 C3_23 F6_23 108.4(5) . . ?
F4_23 C3_23 F6_23 107.9(5) . . ?
F5_23 C3_23 C1_23 111.0(5) . . ?
F4_23 C3_23 C1_23 110.1(4) . . ?
F6_23 C3_23 C1_23 110.9(5) . . ?
F9_23 C4_23 F7_23 107.1(5) . . ?
F9_23 C4_23 F8_23 109.4(5) . . ?
F7_23 C4_23 F8_23 108.7(5) . . ?
F9_23 C4_23 C1_23 110.0(4) . . ?
F7_23 C4_23 C1_23 110.1(5) . . ?
F8_23 C4_23 C1_23 111.5(5) . . ?
C1_24 O1_24 Al1 151.3(6) . . ?
O1_24 C1_24 C4_24 109.0(6) . . ?
O1_24 C1_24 C2_24 109.8(7) . . ?
C4_24 C1_24 C2_24 109.9(6) . . ?
O1_24 C1_24 C3_24 110.7(6) . . ?
C4_24 C1_24 C3_24 109.1(6) . . ?
C2_24 C1_24 C3_24 108.4(5) . . ?
F3_24 C2_24 F2_24 110.1(9) . . ?
F3_24 C2_24 F1_24 109.6(7) . . ?
F2_24 C2_24 F1_24 107.7(7) . . ?
F3_24 C2_24 C1_24 109.4(7) . . ?
F2_24 C2_24 C1_24 110.5(8) . . ?
F1_24 C2_24 C1_24 109.5(6) . . ?
F5_24 C3_24 F6_24 109.2(6) . . ?
F5_24 C3_24 F4_24 107.3(6) . . ?
F6_24 C3_24 F4_24 107.6(6) . . ?
F5_24 C3_24 C1_24 110.7(5) . . ?
F6_24 C3_24 C1_24 112.6(6) . . ?
F4_24 C3_24 C1_24 109.3(6) . . ?
F9_24 C4_24 F8_24 111.4(9) . . ?
F9_24 C4_24 F7_24 106.6(9) . . ?
F8_24 C4_24 F7_24 109.3(10) . . ?
F9_24 C4_24 C1_24 110.2(7) . . ?
F8_24 C4_24 C1_24 110.5(9) . . ?
F7_24 C4_24 C1_24 108.7(7) . . ?
C1_25 O1_25 Al1 145.7(5) . . ?
O1_25 C1_25 C4_25 110.4(5) . . ?
O1_25 C1_25 C3_25 109.5(6) . . ?
C4_25 C1_25 C3_25 108.9(5) . . ?
O1_25 C1_25 C2_25 108.3(5) . . ?
C4_25 C1_25 C2_25 110.3(6) . . ?
C3_25 C1_25 C2_25 109.3(5) . . ?
F3_25 C2_25 F2_25 108.8(6) . . ?
F3_25 C2_25 F1_25 108.6(6) . . ?
F2_25 C2_25 F1_25 107.5(6) . . ?
F3_25 C2_25 C1_25 110.8(6) . . ?
F2_25 C2_25 C1_25 112.2(6) . . ?
F1_25 C2_25 C1_25 108.8(6) . . ?
F6_25 C3_25 F4_25 108.6(6) . . ?
F6_25 C3_25 F5_25 107.5(6) . . ?
F4_25 C3_25 F5_25 104.5(6) . . ?
F6_25 C3_25 C1_25 114.6(6) . . ?
F4_25 C3_25 C1_25 110.3(5) . . ?
F5_25 C3_25 C1_25 110.8(6) . . ?
F9_25 C4_25 F7_25 108.1(6) . . ?
F9_25 C4_25 F8_25 110.6(7) . . ?
F7_25 C4_25 F8_25 107.0(6) . . ?
F9_25 C4_25 C1_25 109.7(5) . . ?
F7_25 C4_25 C1_25 110.7(6) . . ?
F8_25 C4_25 C1_25 110.5(7) . . ?
C1_26 O1_26 Al1 149.5(7) . . ?
O1_26 C1_26 C3_26 111.4(6) . . ?
O1_26 C1_26 C4_26 109.9(7) . . ?
C3_26 C1_26 C4_26 109.5(6) . . ?
O1_26 C1_26 C2_26 107.7(7) . . ?
C3_26 C1_26 C2_26 108.5(6) . . ?
C4_26 C1_26 C2_26 109.8(6) . . ?
F3_26 C2_26 F1_26 108.7(7) . . ?
F3_26 C2_26 F2_26 107.5(8) . . ?
F1_26 C2_26 F2_26 107.6(8) . . ?
F3_26 C2_26 C1_26 111.4(6) . . ?
F1_26 C2_26 C1_26 111.4(7) . . ?
F2_26 C2_26 C1_26 110.0(7) . . ?
F5_26 C3_26 F4_26 105.4(9) . . ?
F5_26 C3_26 F6_26 107.8(7) . . ?
F4_26 C3_26 F6_26 106.2(9) . . ?
F5_26 C3_26 C1_26 110.7(6) . . ?
F4_26 C3_26 C1_26 111.7(9) . . ?
F6_26 C3_26 C1_26 114.6(7) . . ?
F7_26 C4_26 F8_26 108.6(7) . . ?
F7_26 C4_26 F9_26 105.6(7) . . ?
F8_26 C4_26 F9_26 108.9(7) . . ?
F7_26 C4_26 C1_26 110.9(6) . . ?
F8_26 C4_26 C1_26 112.1(6) . . ?
F9_26 C4_26 C1_26 110.6(6) . . ?
C2_27 C1_27 C6_27 120.3(4) . . ?
C2_27 C1_27 C7_27 120.1(5) . . ?
C6_27 C1_27 C7_27 119.4(5) . . ?
C2_27 C1_27 Sr1 76.9(2) . . ?
C6_27 C1_27 Sr1 76.3(2) . . ?
C7_27 C1_27 Sr1 121.0(3) . . ?
C1_27 C2_27 C3_27 120.6(4) . . ?
C1_27 C2_27 C8_27 120.2(5) . . ?
C3_27 C2_27 C8_27 119.1(5) . . ?
C1_27 C2_27 Sr1 76.3(3) . . ?
C3_27 C2_27 Sr1 76.4(3) . . ?
C8_27 C2_27 Sr1 120.2(3) . . ?
C2_27 C3_27 C4_27 119.7(4) . . ?
C2_27 C3_27 C9_27 121.1(5) . . ?
C4_27 C3_27 C9_27 119.2(5) . . ?
C2_27 C3_27 Sr1 76.8(3) . . ?
C4_27 C3_27 Sr1 75.3(3) . . ?
C9_27 C3_27 Sr1 120.6(3) . . ?
C3_27 C4_27 C5_27 120.2(4) . . ?
C3_27 C4_27 C10_27 119.2(5) . . ?
C5_27 C4_27 C10_27 120.5(5) . . ?
C3_27 C4_27 Sr1 77.7(3) . . ?
C5_27 C4_27 Sr1 77.0(2) . . ?
C10_27 C4_27 Sr1 118.3(3) . . ?
C4_27 C5_27 C6_27 119.9(4) . . ?
C4_27 C5_27 C11_27 121.1(4) . . ?
C6_27 C5_27 C11_27 118.9(4) . . ?
C4_27 C5_27 Sr1 75.8(2) . . ?
C6_27 C5_27 Sr1 76.7(2) . . ?
C11_27 C5_27 Sr1 120.9(3) . . ?
C1_27 C6_27 C5_27 119.2(4) . . ?
C1_27 C6_27 C12_27 123.0(4) . . ?
C5_27 C6_27 C12_27 117.8(4) . . ?
C1_27 C6_27 Sr1 76.6(2) . . ?
C5_27 C6_27 Sr1 76.1(2) . . ?
C12_27 C6_27 Sr1 119.7(3) . . ?
C2_28 C1_28 C6_28 120.3(4) . . ?
C2_28 C1_28 C7_28 119.3(7) . . ?
C6_28 C1_28 C7_28 120.3(6) . . ?
C2_28 C1_28 Sr2 76.9(3) . . ?
C6_28 C1_28 Sr2 76.0(3) . . ?
C7_28 C1_28 Sr2 121.0(4) . . ?
C1_28 C2_28 C3_28 120.3(5) . . ?
C1_28 C2_28 C8_28 121.0(6) . . ?
C3_28 C2_28 C8_28 118.6(6) . . ?
C1_28 C2_28 Sr2 76.4(3) . . ?
C3_28 C2_28 Sr2 77.0(2) . . ?
C8_28 C2_28 Sr2 121.2(3) . . ?
C4_28 C3_28 C2_28 119.0(4) . . ?
C4_28 C3_28 C9_28 121.0(5) . . ?
C2_28 C3_28 C9_28 120.0(5) . . ?
C4_28 C3_28 Sr2 76.6(2) . . ?
C2_28 C3_28 Sr2 75.7(2) . . ?
C9_28 C3_28 Sr2 119.4(3) . . ?
C3_28 C4_28 C5_28 120.4(4) . . ?
C3_28 C4_28 C10_28 120.4(5) . . ?
C5_28 C4_28 C10_28 119.1(5) . . ?
C3_28 C4_28 Sr2 76.7(2) . . ?
C5_28 C4_28 Sr2 76.0(2) . . ?
C10_28 C4_28 Sr2 121.0(3) . . ?
C4_28 C5_28 C6_28 120.0(5) . . ?
C4_28 C5_28 C11_28 120.4(5) . . ?
C6_28 C5_28 C11_28 119.6(5) . . ?
C4_28 C5_28 Sr2 77.2(3) . . ?
C6_28 C5_28 Sr2 75.6(3) . . ?
C11_28 C5_28 Sr2 119.8(3) . . ?
C1_28 C6_28 C5_28 119.9(5) . . ?
C1_28 C6_28 C12_28 119.7(6) . . ?
C5_28 C6_28 C12_28 120.3(6) . . ?
C1_28 C6_28 Sr2 77.2(3) . . ?
C5_28 C6_28 Sr2 77.3(3) . . ?
C12_28 C6_28 Sr2 118.8(3) . . ?
C1_29 O1_29 Al1 151.8(13) . . ?
O1_29 C1_29 C3_29 110.8(12) . . ?
O1_29 C1_29 C4_29 107.1(10) . . ?
C3_29 C1_29 C4_29 110.1(9) . . ?
O1_29 C1_29 C2_29 109.8(11) . . ?
C3_29 C1_29 C2_29 107.5(9) . . ?
C4_29 C1_29 C2_29 111.6(9) . . ?
F2_29 C2_29 F3_29 103.1(10) . . ?
F2_29 C2_29 F1_29 110.4(11) . . ?
F3_29 C2_29 F1_29 111.8(11) . . ?
F2_29 C2_29 C1_29 111.7(10) . . ?
F3_29 C2_29 C1_29 110.1(9) . . ?
F1_29 C2_29 C1_29 109.7(10) . . ?
C2_29 F1_29 F5_35 127.4(17) . . ?
C2_29 F3_29 F4_35 116(2) . . ?
F5_29 C3_29 F4_29 110.7(13) . . ?
F5_29 C3_29 F6_29 105.1(14) . . ?
F4_29 C3_29 F6_29 110.6(16) . . ?
F5_29 C3_29 C1_29 111.0(10) . . ?
F4_29 C3_29 C1_29 107.8(10) . . ?
F6_29 C3_29 C1_29 111.7(15) . . ?
F9_29 C4_29 F7_29 107.7(12) . . ?
F9_29 C4_29 F8_29 106.8(17) . . ?
F7_29 C4_29 F8_29 109.3(14) . . ?
F9_29 C4_29 C1_29 110.3(11) . . ?
F7_29 C4_29 C1_29 112.2(9) . . ?
F8_29 C4_29 C1_29 110.3(14) . . ?
C1_30 O1_30 Al6 148.5(17) . . ?
O1_30 C1_30 C3_30 111.1(14) . . ?
O1_30 C1_30 C2_30 108.8(14) . . ?
C3_30 C1_30 C2_30 110.0(8) . . ?
O1_30 C1_30 C4_30 107.0(10) . . ?
C3_30 C1_30 C4_30 110.9(8) . . ?
C2_30 C1_30 C4_30 109.1(8) . . ?
F1_30 C2_30 F3_30 108.1(12) . . ?
F1_30 C2_30 F2_30 108.4(10) . . ?
F3_30 C2_30 F2_30 107.9(13) . . ?
F1_30 C2_30 C1_30 111.9(8) . . ?
F3_30 C2_30 C1_30 108.5(11) . . ?
F2_30 C2_30 C1_30 111.9(10) . . ?
F5_30 C3_30 F4_30 105.8(11) . . ?
F5_30 C3_30 F6_30 108.1(8) . . ?
F4_30 C3_30 F6_30 105.0(11) . . ?
F5_30 C3_30 C1_30 111.1(8) . . ?
F4_30 C3_30 C1_30 114.0(11) . . ?
F6_30 C3_30 C1_30 112.4(9) . . ?
F7_30 C4_30 F8_30 108.7(11) . . ?
F7_30 C4_30 F9_30 111.0(11) . . ?
F8_30 C4_30 F9_30 109.2(14) . . ?
F7_30 C4_30 C1_30 108.9(8) . . ?
F8_30 C4_30 C1_30 110.0(12) . . ?
F9_30 C4_30 C1_30 109.0(12) . . ?
C1_31 O1_31 Al1 144.4(8) . . ?
O1_31 C1_31 C4_31 109.2(10) . . ?
O1_31 C1_31 C3_31 109.3(10) . . ?
C4_31 C1_31 C3_31 110.4(9) . . ?
O1_31 C1_31 C2_31 109.1(9) . . ?
C4_31 C1_31 C2_31 108.7(9) . . ?
C3_31 C1_31 C2_31 110.1(9) . . ?
F3_31 C2_31 F2_31 112.0(12) . . ?
F3_31 C2_31 F1_31 110.0(12) . . ?
F2_31 C2_31 F1_31 106.2(11) . . ?
F3_31 C2_31 C1_31 108.9(9) . . ?
F2_31 C2_31 C1_31 111.1(10) . . ?
F1_31 C2_31 C1_31 108.6(10) . . ?
F4_31 C3_31 F5_31 111.5(12) . . ?
F4_31 C3_31 F6_31 108.9(12) . . ?
F5_31 C3_31 F6_31 109.8(11) . . ?
F4_31 C3_31 C1_31 109.3(10) . . ?
F5_31 C3_31 C1_31 109.6(10) . . ?
F6_31 C3_31 C1_31 107.6(11) . . ?
F9_31 C4_31 F8_31 111.3(14) . . ?
F9_31 C4_31 F7_31 108.6(13) . . ?
F8_31 C4_31 F7_31 106.1(14) . . ?
F9_31 C4_31 C1_31 109.4(11) . . ?
F8_31 C4_31 C1_31 111.6(13) . . ?
F7_31 C4_31 C1_31 109.8(10) . . ?
C6_32 C1_32 F1_32 121.2(4) . . ?
C6_32 C1_32 C2_32 122.3(4) . . ?
F1_32 C1_32 C2_32 116.6(4) . . ?
C3_32 C2_32 F2_32 121.9(4) . . ?
C3_32 C2_32 C1_32 121.0(4) . . ?
F2_32 C2_32 C1_32 117.1(4) . . ?
C2_32 C3_32 C4_32 117.8(4) . . ?
C5_32 C4_32 C3_32 120.9(5) . . ?
C4_32 C5_32 C6_32 120.7(5) . . ?
C1_32 C6_32 C5_32 117.4(4) . . ?
C1_32 F1_32 Sr2 124.1(2) . . ?
C2_32 F2_32 Sr2 123.4(2) . . ?
C1_33 O1_33 Al4 155.9(19) . . ?
O1_33 C1_33 C4_33 110.8(12) . . ?
O1_33 C1_33 C2_33 108.9(14) . . ?
C4_33 C1_33 C2_33 110.0(10) . . ?
O1_33 C1_33 C3_33 109.1(14) . . ?
C4_33 C1_33 C3_33 108.2(10) . . ?
C2_33 C1_33 C3_33 109.9(9) . . ?
F1_33 C2_33 F2_33 109.1(13) . . ?
F1_33 C2_33 F3_33 108.7(11) . . ?
F2_33 C2_33 F3_33 108.1(14) . . ?
F1_33 C2_33 C1_33 111.6(11) . . ?
F2_33 C2_33 C1_33 111.1(14) . . ?
F3_33 C2_33 C1_33 108.2(10) . . ?
F5_33 C3_33 F6_33 110.6(13) . . ?
F5_33 C3_33 F4_33 108.9(13) . . ?
F6_33 C3_33 F4_33 105.9(13) . . ?
F5_33 C3_33 C1_33 111.4(11) . . ?
F6_33 C3_33 C1_33 110.7(13) . . ?
F4_33 C3_33 C1_33 109.1(11) . . ?
F9_33 C4_33 F7_33 109.4(13) . . ?
F9_33 C4_33 F8_33 106.8(15) . . ?
F7_33 C4_33 F8_33 104.9(14) . . ?
F9_33 C4_33 C1_33 111.6(11) . . ?
F7_33 C4_33 C1_33 112.2(11) . . ?
F8_33 C4_33 C1_33 111.7(15) . . ?
C1_34 O1_34 Al2 169(3) . . ?
O1_34 C1_34 C3_34 110.6(18) . . ?
O1_34 C1_34 C2_34 110.7(19) . . ?
C3_34 C1_34 C2_34 109.2(15) . . ?
O1_34 C1_34 C4_34 107.4(17) . . ?
C3_34 C1_34 C4_34 110.3(15) . . ?
C2_34 C1_34 C4_34 108.6(14) . . ?
F1_34 C2_34 F3_34 106(2) . . ?
F1_34 C2_34 F2_34 108(2) . . ?
F3_34 C2_34 F2_34 108(2) . . ?
F1_34 C2_34 C1_34 111.6(18) . . ?
F3_34 C2_34 C1_34 112.2(19) . . ?
F2_34 C2_34 C1_34 110.5(17) . . ?
F4_34 C3_34 F6_34 108(2) . . ?
F4_34 C3_34 F5_34 108(2) . . ?
F6_34 C3_34 F5_34 108(2) . . ?
F4_34 C3_34 C1_34 110.2(18) . . ?
F6_34 C3_34 C1_34 111.2(18) . . ?
F5_34 C3_34 C1_34 111.2(18) . . ?
F7_34 C4_34 F8_34 108(2) . . ?
F7_34 C4_34 F9_34 108(2) . . ?
F8_34 C4_34 F9_34 109(2) . . ?
F7_34 C4_34 C1_34 112.1(18) . . ?
F8_34 C4_34 C1_34 110.4(18) . . ?
F9_34 C4_34 C1_34 108.8(17) . . ?
C1_36 O1_36 Al5 145.5(18) . . ?
O1_36 C1_36 C4_36 108.9(14) . . ?
O1_36 C1_36 C2_36 111.5(14) . . ?
C4_36 C1_36 C2_36 109.5(13) . . ?
O1_36 C1_36 C3_36 107.5(14) . . ?
C4_36 C1_36 C3_36 109.1(12) . . ?
C2_36 C1_36 C3_36 110.4(12) . . ?
F1_36 C2_36 F3_36 109.4(17) . . ?
F1_36 C2_36 F2_36 103.2(16) . . ?
F3_36 C2_36 F2_36 112.9(18) . . ?
F1_36 C2_36 C1_36 109.1(14) . . ?
F3_36 C2_36 C1_36 108.9(15) . . ?
F2_36 C2_36 C1_36 113.1(15) . . ?
C2_36 F3_36 F9_37 135(2) . . ?
F5_36 C3_36 F4_36 109.4(18) . . ?
F5_36 C3_36 F6_36 105.6(18) . . ?
F4_36 C3_36 F6_36 111.5(18) . . ?
F5_36 C3_36 C1_36 112.0(16) . . ?
F4_36 C3_36 C1_36 108.1(14) . . ?
F6_36 C3_36 C1_36 110.3(16) . . ?
F9_36 C4_36 F8_36 112(2) . . ?
F9_36 C4_36 F7_36 107.4(19) . . ?
F8_36 C4_36 F7_36 105.1(18) . . ?
F9_36 C4_36 C1_36 110.2(18) . . ?
F8_36 C4_36 C1_36 112.4(15) . . ?
F7_36 C4_36 C1_36 109.4(15) . . ?
C1_37 O1_37 Al5 149(2) . . ?
O1_37 C1_37 C2_37 109.1(15) . . ?
O1_37 C1_37 C4_37 111.6(16) . . ?
C2_37 C1_37 C4_37 107.3(12) . . ?
O1_37 C1_37 C3_37 111.9(14) . . ?
C2_37 C1_37 C3_37 111.9(12) . . ?
C4_37 C1_37 C3_37 104.9(12) . . ?
F3_37 C2_37 F2_37 105.8(16) . . ?
F3_37 C2_37 F1_37 108.5(17) . . ?
F2_37 C2_37 F1_37 106.9(17) . . ?
F3_37 C2_37 C1_37 113.2(14) . . ?
F2_37 C2_37 C1_37 113.0(14) . . ?
F1_37 C2_37 C1_37 109.2(14) . . ?
F5_37 C3_37 F4_37 106.2(18) . . ?
F5_37 C3_37 F6_37 111.2(19) . . ?
F4_37 C3_37 F6_37 108.7(19) . . ?
F5_37 C3_37 C1_37 113.1(15) . . ?
F4_37 C3_37 C1_37 109.0(15) . . ?
F6_37 C3_37 C1_37 108.5(15) . . ?
F8_37 C4_37 F9_37 104.3(19) . . ?
F8_37 C4_37 F7_37 108.9(19) . . ?
F9_37 C4_37 F7_37 109.3(18) . . ?
F8_37 C4_37 C1_37 110.8(15) . . ?
F9_37 C4_37 C1_37 113.8(17) . . ?
F7_37 C4_37 C1_37 109.6(16) . . ?
C4_37 F9_37 F3_36 173(3) . . ?
C1_38 O1_38 Al3 145.6(10) . . ?
O1_38 C1_38 C3_38 109.1(12) . . ?
O1_38 C1_38 C4_38 114.5(12) . . ?
C3_38 C1_38 C4_38 108.9(10) . . ?
O1_38 C1_38 C2_38 108.3(10) . . ?
C3_38 C1_38 C2_38 108.8(10) . . ?
C4_38 C1_38 C2_38 107.0(10) . . ?
F3_38 C2_38 F2_38 112.1(16) . . ?
F3_38 C2_38 F1_38 107.0(13) . . ?
F2_38 C2_38 F1_38 110.3(16) . . ?
F3_38 C2_38 C1_38 108.9(11) . . ?
F2_38 C2_38 C1_38 110.2(15) . . ?
F1_38 C2_38 C1_38 108.2(11) . . ?
F4_38 C3_38 F6_38 112.3(16) . . ?
F4_38 C3_38 F5_38 104.7(13) . . ?
F6_38 C3_38 F5_38 106.6(16) . . ?
F4_38 C3_38 C1_38 113.3(11) . . ?
F6_38 C3_38 C1_38 111.7(16) . . ?
F5_38 C3_38 C1_38 107.7(11) . . ?
F9_38 C4_38 F7_38 103.0(13) . . ?
F9_38 C4_38 F8_38 112.1(16) . . ?
F7_38 C4_38 F8_38 104.9(16) . . ?
F9_38 C4_38 C1_38 113.7(11) . . ?
F7_38 C4_38 C1_38 111.4(12) . . ?
F8_38 C4_38 C1_38 111.1(14) . . ?
C1_12 O1_12 Al3 159.3(15) . . ?
O1_12 C1_12 C3_12 110.5(12) . . ?
O1_12 C1_12 C4_12 104.4(12) . . ?
C3_12 C1_12 C4_12 113.3(11) . . ?
O1_12 C1_12 C2_12 117.7(13) . . ?
C3_12 C1_12 C2_12 106.6(10) . . ?
C4_12 C1_12 C2_12 104.3(10) . . ?
F3_12 C2_12 F1_12 106.5(14) . . ?
F3_12 C2_12 F2_12 101.7(15) . . ?
F1_12 C2_12 F2_12 113.4(17) . . ?
F3_12 C2_12 C1_12 116.3(13) . . ?
F1_12 C2_12 C1_12 110.1(14) . . ?
F2_12 C2_12 C1_12 108.7(13) . . ?
F4_12 C3_12 F5_12 108.3(14) . . ?
F4_12 C3_12 F6_12 110.2(18) . . ?
F5_12 C3_12 F6_12 104.8(17) . . ?
F4_12 C3_12 C1_12 107.8(11) . . ?
F5_12 C3_12 C1_12 114.6(12) . . ?
F6_12 C3_12 C1_12 111.1(17) . . ?
F7_12 C4_12 F9_12 99.3(14) . . ?
F7_12 C4_12 F8_12 103.2(13) . . ?
F9_12 C4_12 F8_12 122.3(17) . . ?
F7_12 C4_12 C1_12 120.0(14) . . ?
F9_12 C4_12 C1_12 103.0(11) . . ?
F8_12 C4_12 C1_12 109.9(11) . . ?
C1_35 O1_35 Al1 141(3) . . ?
O1_35 C1_35 C3_35 108.6(19) . . ?
O1_35 C1_35 C4_35 109.5(19) . . ?
C3_35 C1_35 C4_35 110.4(15) . . ?
O1_35 C1_35 C2_35 108.6(16) . . ?
C3_35 C1_35 C2_35 110.3(15) . . ?
C4_35 C1_35 C2_35 109.4(15) . . ?
F3_35 C2_35 F2_35 107(2) . . ?
F3_35 C2_35 F1_35 108(2) . . ?
F2_35 C2_35 F1_35 107(2) . . ?
F3_35 C2_35 C1_35 111.2(19) . . ?
F2_35 C2_35 C1_35 113.2(18) . . ?
F1_35 C2_35 C1_35 110.1(19) . . ?
F5_35 C3_35 F6_35 109(2) . . ?
F5_35 C3_35 F4_35 108(2) . . ?
F6_35 C3_35 F4_35 107(2) . . ?
F5_35 C3_35 C1_35 109.9(17) . . ?
F6_35 C3_35 C1_35 113.0(19) . . ?
F4_35 C3_35 C1_35 110.1(19) . . ?
C3_35 F4_35 F3_29 133(4) . . ?
C3_35 F5_35 F1_29 118(3) . . ?
F7_35 C4_35 F8_35 109(2) . . ?
F7_35 C4_35 F9_35 108(2) . . ?
F8_35 C4_35 F9_35 107(2) . . ?
F7_35 C4_35 C1_35 112.8(18) . . ?
F8_35 C4_35 C1_35 110.8(17) . . ?
F9_35 C4_35 C1_35 108.4(17) . . ?
C1_39 O1_39 Al1 152.1(17) . . ?
O1_39 C1_39 C3_39 109.2(11) . . ?
O1_39 C1_39 C4_39 110.0(12) . . ?
C3_39 C1_39 C4_39 108.4(9) . . ?
O1_39 C1_39 C2_39 109.5(11) . . ?
C3_39 C1_39 C2_39 109.2(9) . . ?
C4_39 C1_39 C2_39 110.4(9) . . ?
F3_39 C2_39 F1_39 106.0(16) . . ?
F3_39 C2_39 F2_39 109.2(16) . . ?
F1_39 C2_39 F2_39 110.7(11) . . ?
F3_39 C2_39 C1_39 108.3(15) . . ?
F1_39 C2_39 C1_39 109.6(10) . . ?
F2_39 C2_39 C1_39 112.8(10) . . ?
F6_39 C3_39 F4_39 108.9(12) . . ?
F6_39 C3_39 F5_39 106.7(11) . . ?
F4_39 C3_39 F5_39 107.9(12) . . ?
F6_39 C3_39 C1_39 112.0(11) . . ?
F4_39 C3_39 C1_39 110.8(10) . . ?
F5_39 C3_39 C1_39 110.4(10) . . ?
F7_39 C4_39 F9_39 107.4(13) . . ?
F7_39 C4_39 F8_39 107.5(11) . . ?
F9_39 C4_39 F8_39 112.1(12) . . ?
F7_39 C4_39 C1_39 110.5(10) . . ?
F9_39 C4_39 C1_39 109.6(11) . . ?
F8_39 C4_39 C1_39 109.7(10) . . ?
C1_40 O1_40 Al3 162(3) . . ?
O1_40 C1_40 C2_40 111.8(18) . . ?
O1_40 C1_40 C4_40 111.0(18) . . ?
C2_40 C1_40 C4_40 109.3(13) . . ?
O1_40 C1_40 C3_40 109.3(17) . . ?
C2_40 C1_40 C3_40 107.5(13) . . ?
C4_40 C1_40 C3_40 107.7(13) . . ?
F3_40 C2_40 F2_40 106.7(19) . . ?
F3_40 C2_40 F1_40 107.7(18) . . ?
F2_40 C2_40 F1_40 109.9(19) . . ?
F3_40 C2_40 C1_40 110.7(16) . . ?
F2_40 C2_40 C1_40 112.0(17) . . ?
F1_40 C2_40 C1_40 109.7(16) . . ?
F6_40 C3_40 F5_40 106.9(19) . . ?
F6_40 C3_40 F4_40 107.8(19) . . ?
F5_40 C3_40 F4_40 110(2) . . ?
F6_40 C3_40 C1_40 112.0(16) . . ?
F5_40 C3_40 C1_40 111.0(17) . . ?
F4_40 C3_40 C1_40 108.7(15) . . ?
F7_40 C4_40 F9_40 109.1(18) . . ?
F7_40 C4_40 F8_40 108.4(19) . . ?
F9_40 C4_40 F8_40 109.5(19) . . ?
F7_40 C4_40 C1_40 110.3(16) . . ?
F9_40 C4_40 C1_40 111.3(16) . . ?
F8_40 C4_40 C1_40 108.2(16) . . ?

