# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2012


data_New_Global_Publ_Block
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
#TrackingRef '- 861241.cif'

# Added by publCIF - use a unique identifier for each data block
#==============================================================================
# SUBMISSION DETAILS
_publ_contact_author_name        
"'Krossing, Ingo" # Name of author for correspondence'
_publ_contact_author_address     # Address of author for correspondence
;
Institut fuer Anorganische und Analytische Chemie
Universitaet Freiburg
Albertstr. 21
79104 Freiburg
;
_publ_contact_author_email       krossing@uni-freiburg.de
_publ_contact_author_fax         '++49 761 203-6001'
_publ_contact_author_phone       ++49-761-203-6122
_publ_contact_letter             
;
Please consider this CIF for publication. I certify that this contibution is the
original work of those listed as authors; that it has not been published
before (in any language or medium) and is not being considered for publication
elsewhere; that all authors concur with and are aware of the submission; that
all workers involved in the study are listed as authors or given proper credit
in the acknowledgements; that I have obtained permission for and acknowledged
the source of any excerpts from other copyright works; and that to the best of
my knowledge the paper contains no statements which are libellous, unlawful or
in any way actionable. All coauthors have made significant scientific
contributions to the work reported, including the ideas and their execution,
and share responsibility and accountability for the results.
;
_publ_requested_category         'Inorganic Chemistry'
#==============================================================================
# TITLE AND AUTHOR LIST
_publ_section_title              
;
[In(18-crown-6)(PhF)2]2[Al(OC(CF3)3)4]2.PhF
;
# The loop structure below should contain the names and addresses of all
# authors, in the required order of publication. Repeat as necessary.
# NB if using publCIF, the Author database tool might prove useful
# (see the Tools menu in publCIF)
loop_
_publ_author_name
_publ_author_address
_publ_author_footnote
A.Higelin
;
Institut fuer Anorganische und Analytische Chemie
Universitaet Freiburg
Albertstr. 21
79104 Freiburg
;
;
?
;
C.Haber
;
Institut fuer Anorganische und Analytische Chemie
Universitaet Freiburg
Albertstr. 21
79104 Freiburg
;
.
S.Meier
;
Institut fuer Anorganische und Analytische Chemie
Universitaet Freiburg
Albertstr. 21
79104 Freiburg
;
.
I.Krossing
;
Institut fuer Anorganische und Analytische Chemie
Universitaet Freiburg
Albertstr. 21
79104 Freiburg
;
.

_publ_section_abstract           
;
(type here to add abstract)
;
_publ_section_comment            
;
The stucture of the title compound, (I), is shown below. Dimensions are
available in the archived CIF.

For related literature, see [type here to add references to related
literature].
;
_publ_section_references         
;
?
;
_publ_section_figure_captions    
;

;
_publ_section_exptl_prep         
;
(type here to add preparation details)
;
_publ_section_exptl_refinement   
;
(type here to add refinement details)
;
#==============================================================================
# of the abstract, comment etc.
# Its contents will not be output
_publ_manuscript_text            
;
?
;
#==============================================================================
# Formatted by publCIF
data_input
_database_code_depnum_ccdc_archive 'CCDC 861241'
#TrackingRef '- 861241.cif'

_audit_creation_date             2012-01-05
_audit_creation_method           
;
Olex2 1.1
(compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_chemical_name_common            
(In(18-crown-6)(PhF)2)2(Al(OC(CF3)3)4)2.0.5PhF
_chemical_name_systematic        
'[In(18-crown-6)(PhF)2]2[Al(OC(CF3)3)4]2.0.5PhF'
_chemical_formula_moiety         
'4(In C12 O6 H24), 4(Al F36 O4 C16), 9(C6 H5 F)'
_chemical_formula_sum            'C166 H141 Al4 F153 In4 O40'
_chemical_formula_weight         6249.82
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   19.7449(3)
_cell_length_b                   15.9218(2)
_cell_length_c                   35.6744(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.9320(10)
_cell_angle_gamma                90.00
_cell_volume                     11155.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.945
_cell_measurement_theta_min      2.304
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
R(int) was 0.0862 before and 0.0431 after correction.
The Ratio of minimum to maximum transmission is 0.8687.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5648
_exptl_crystal_preparation       perfluoroetheroil
_exptl_crystal_recrystallization_method fluorobenzene
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
?
;
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            75318
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.65
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker SMART APEX-II CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'double mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'ImuS microsource'
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_reflns_number_gt                19041
_reflns_number_total             24937
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker Apex2'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.824
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2111
_refine_ls_number_reflns         24937
_refine_ls_number_restraints     3408
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0539
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0703P)^2^+31.1683P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1519
_refine_ls_wR_factor_gt          0.1364
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
The structure contains highly disordered sections, as is frequently encountered
in these types of salts. However, the disorder of the anions and several solvent
molecules, as well as of one of the two independent crown ether ligands could be
fully resolved.
The following restraints were used:
SAME 0.02 0.04 O3 > F27 was applied to all perfluoro-tert-butoxy groups
SAME 0.02 0.04 C101 > C118 was applied to the disordered crown ether rings
SADI C962 F961 C966 F961
SADI C952 F951 C956 F951
SADI C982 F981 C986 F981
DELU F1 F2 F3 F4 F5 F6 F7 F8 F9 F1B F2B F3B F4B F5B F6B F7B F8B F9B F10 F11 =
F12 F13 F14 F15 F16 F17 F18 F10B F11B F12B F13B F14B F15B F16B F17B F18B F19 =
F20 F21 F22 F23 F24 F25 F26 F27 F28 F29 F30 F31 F32 F33 F34 F35 F36 F1A F2A =
F3A F4A F5A F6A F7A F8A F9A F1C F2C F3C F4C F5C F6C F7C F8C F9C F10A F11A =
F12A F13A F14A F15A F16A F17A F18A F19A F20A F21A F22A F23A F24A F25A F26A =
F27A F19C F20C F21C F22C F23C F24C F25C F26C F27C F28A F29A F30A F31A F32A =
F33A F34A F35A F36A F28C F29C F30C F31C F32C F33C F34C F35C F36C F901 F971 =
F911 F961 F921 F981 F931 F951 F941
SIMU F1 F2 F3 F4 F5 F6 F7 F8 F9 F1B F2B F3B F4B F5B F6B F7B F8B F9B F10 F11 =
F12 F13 F14 F15 F16 F17 F18 F10B F11B F12B F13B F14B F15B F16B F17B F18B F19 =
F20 F21 F22 F23 F24 F25 F26 F27 F28 F29 F30 F31 F32 F33 F34 F35 F36 F1A F2A =
F3A F4A F5A F6A F7A F8A F9A F1C F2C F3C F4C F5C F6C F7C F8C F9C F10A F11A =
F12A F13A F14A F15A F16A F17A F18A F19A F20A F21A F22A F23A F24A F25A F26A =
F27A F19C F20C F21C F22C F23C F24C F25C F26C F27C F28A F29A F30A F31A F32A =
F33A F34A F35A F36A F28C F29C F30C F31C F32C F33C F34C F35C F36C F901 F971 =
F911 F961 F921 F981 F931 F951 F941
FLAT C901 c902 c903 c904 c905 c906 f901
FLAT 0.0001 C911 c912 c913 c914 c915 c916 f911
FLAT C921 c922 c923 c924 c925 c926 f921
FLAT C931 c932 c933 c934 c935 c936 f931
FLAT C942 c943 c944 f941
FLAT C951 c952 c953 c954 c955 c956 f951
FLAT 0.0001 C961 c962 c963 c964 c965 c966 f961
FLAT C971 c972 c973 c974 c975 c976 f971
FLAT C981 c982 c983 c984 c985 c986 f981
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.611690(13) 0.211926(17) 0.176329(8) 0.02509(7) Uani 1 1 d . . .
In2 In 0.218099(14) 0.754840(18) 0.094543(8) 0.03037(8) Uani 1 1 d . . .
Al1 Al 0.09141(5) 0.22737(6) 0.18071(3) 0.0170(2) Uani 1 1 d . . .
Al1A Al 0.74445(5) 0.69504(7) 0.06500(3) 0.0223(2) Uani 1 1 d . . .
O1 O 0.0824(8) 0.3346(7) 0.1900(3) 0.0228(11) Uani 0.722(3) 1 d PD A 1
C1 C 0.0733(3) 0.3911(5) 0.21725(19) 0.0253(8) Uani 0.722(3) 1 d PD A 1
C2 C 0.1326(3) 0.3911(4) 0.24880(16) 0.0363(12) Uani 0.722(3) 1 d PD A 1
C3 C 0.0064(3) 0.3736(4) 0.23595(17) 0.0368(13) Uani 0.722(3) 1 d PD A 1
C4 C 0.0666(3) 0.4785(4) 0.19825(18) 0.0386(16) Uani 0.722(3) 1 d PD A 1
F1 F 0.18805(18) 0.4264(3) 0.23666(12) 0.0551(11) Uani 0.722(3) 1 d PDU A 1
F2 F 0.1481(2) 0.3114(2) 0.25934(12) 0.0449(10) Uani 0.722(3) 1 d PDU A 1
F3 F 0.1183(4) 0.4322(5) 0.27920(17) 0.0459(12) Uani 0.722(3) 1 d PDU A 1
F4 F 0.0154(2) 0.3166(2) 0.26244(11) 0.0495(10) Uani 0.722(3) 1 d PDU A 1
F5 F -0.0427(3) 0.3462(4) 0.20972(14) 0.0545(14) Uani 0.722(3) 1 d PDU A 1
F6 F -0.0177(4) 0.4423(5) 0.2517(2) 0.0544(13) Uani 0.722(3) 1 d PDU A 1
F7 F 0.0086(2) 0.4892(2) 0.17827(12) 0.0544(11) Uani 0.722(3) 1 d PDU A 1
F8 F 0.1145(3) 0.4867(2) 0.17490(12) 0.0569(11) Uani 0.722(3) 1 d PDU A 1
F9 F 0.0744(7) 0.5415(8) 0.2233(4) 0.0434(7) Uani 0.722(3) 1 d PDU A 1
O1B O 0.078(2) 0.329(2) 0.1912(9) 0.0228(11) Uani 0.278(3) 1 d PD A 2
C1B C 0.0680(6) 0.3904(11) 0.2164(4) 0.0253(8) Uani 0.278(3) 1 d PD A 2
C2B C -0.0097(6) 0.4011(8) 0.2197(4) 0.0363(12) Uani 0.278(3) 1 d PD A 2
C3B C 0.1023(6) 0.3664(8) 0.2559(3) 0.0368(13) Uani 0.278(3) 1 d PD A 2
C4B C 0.0964(7) 0.4745(10) 0.2032(4) 0.0386(16) Uani 0.278(3) 1 d PD A 2
F1B F -0.0392(9) 0.3281(9) 0.2211(5) 0.0551(11) Uani 0.278(3) 1 d PDU A 2
F2B F -0.0369(5) 0.4470(6) 0.1908(2) 0.0449(10) Uani 0.278(3) 1 d PDU A 2
F3B F -0.0191(11) 0.4429(13) 0.2513(4) 0.0459(12) Uani 0.278(3) 1 d PDU A 2
F4B F 0.1640(6) 0.3333(8) 0.2518(4) 0.0495(10) Uani 0.278(3) 1 d PDU A 2
F5B F 0.0654(5) 0.3086(6) 0.2724(3) 0.0545(14) Uani 0.278(3) 1 d PDU A 2
F6B F 0.1148(10) 0.4309(11) 0.2792(6) 0.0544(13) Uani 0.278(3) 1 d PDU A 2
F7B F 0.0745(7) 0.4879(7) 0.1668(3) 0.0544(11) Uani 0.278(3) 1 d PDU A 2
F8B F 0.1657(6) 0.4737(6) 0.2105(3) 0.0569(11) Uani 0.278(3) 1 d PDU A 2
F9B F 0.0760(18) 0.5399(19) 0.2225(10) 0.0434(7) Uani 0.278(3) 1 d PDU A 2
O2 O 0.0692(9) 0.2095(13) 0.1329(4) 0.017(2) Uani 0.570(4) 1 d PD A 1
C5 C 0.0291(4) 0.2263(5) 0.1011(3) 0.0212(12) Uani 0.570(4) 1 d PD A 1
C6 C 0.0425(3) 0.1581(5) 0.07160(19) 0.0352(8) Uani 0.570(4) 1 d PD A 1
C7 C -0.0481(3) 0.2235(5) 0.1075(2) 0.0352(8) Uani 0.570(4) 1 d PD A 1
C8 C 0.0439(4) 0.3151(5) 0.0860(2) 0.0352(8) Uani 0.570(4) 1 d PD A 1
F10 F 0.1005(2) 0.1737(3) 0.05688(14) 0.0482(13) Uani 0.570(4) 1 d PDU A 1
F11 F -0.0071(5) 0.1564(10) 0.0431(3) 0.053(3) Uani 0.570(4) 1 d PDU A 1
F12 F 0.0471(8) 0.0829(8) 0.0870(6) 0.053(4) Uani 0.570(4) 1 d PDU A 1
F13 F -0.0688(3) 0.1432(4) 0.10983(17) 0.0490(14) Uani 0.570(4) 1 d PDU A 1
F14 F -0.0582(4) 0.2621(4) 0.1398(2) 0.0440(17) Uani 0.570(4) 1 d PDU A 1
F15 F -0.0882(8) 0.2612(12) 0.0809(4) 0.061(4) Uani 0.570(4) 1 d PDU A 1
F16 F 0.0179(2) 0.3747(3) 0.10557(13) 0.0409(12) Uani 0.570(4) 1 d PDU A 1
F17 F 0.1112(3) 0.3278(4) 0.0891(2) 0.0443(17) Uani 0.570(4) 1 d PDU A 1
F18 F 0.0200(7) 0.3263(9) 0.0500(3) 0.046(3) Uani 0.570(4) 1 d PDU A 1
O2B O 0.0595(12) 0.2111(18) 0.1355(5) 0.029(6) Uani 0.430(4) 1 d PD A 2
C5B C 0.0169(6) 0.2257(6) 0.1043(4) 0.0212(12) Uani 0.430(4) 1 d PD A 2
C6B C -0.0014(4) 0.1417(5) 0.0835(2) 0.0352(8) Uani 0.430(4) 1 d PD A 2
C7B C -0.0504(5) 0.2658(6) 0.1157(3) 0.0352(8) Uani 0.430(4) 1 d PD A 2
C8B C 0.0491(5) 0.2875(6) 0.0775(3) 0.0352(8) Uani 0.430(4) 1 d PD A 2
F10B F -0.0449(4) 0.0976(5) 0.1022(2) 0.0496(19) Uani 0.430(4) 1 d PDU A 2
F11B F -0.0303(6) 0.1530(13) 0.0487(3) 0.049(3) Uani 0.430(4) 1 d PDU A 2
F12B F 0.0535(8) 0.0947(10) 0.0824(6) 0.052(4) Uani 0.430(4) 1 d PDU A 2
F13B F -0.0667(5) 0.2259(7) 0.1467(3) 0.051(3) Uani 0.430(4) 1 d PDU A 2
F14B F -0.1003(10) 0.2572(16) 0.0879(5) 0.056(5) Uani 0.430(4) 1 d PDU A 2
F15B F -0.0394(4) 0.3451(4) 0.1252(2) 0.064(2) Uani 0.430(4) 1 d PDU A 2
F16B F 0.0833(5) 0.3474(6) 0.0965(3) 0.061(3) Uani 0.430(4) 1 d PDU A 2
F17B F 0.0015(8) 0.3223(13) 0.0525(5) 0.064(6) Uani 0.430(4) 1 d PDU A 2
F18B F 0.0909(3) 0.2487(6) 0.05642(18) 0.061(2) Uani 0.430(4) 1 d PDU A 2
O3 O 0.04385(13) 0.17405(16) 0.21112(7) 0.0272(6) Uani 1 1 d D A .
C9 C 0.03099(18) 0.0998(2) 0.22713(10) 0.0284(8) Uani 1 1 d D . .
C10 C 0.0048(2) 0.0348(2) 0.19631(11) 0.0343(9) Uani 1 1 d D A .
C11 C 0.0968(2) 0.0654(3) 0.25015(12) 0.0382(10) Uani 1 1 d D A .
C12 C -0.0247(2) 0.1138(3) 0.25414(12) 0.0388(10) Uani 1 1 d D A .
F19 F 0.00784(15) -0.04437(15) 0.20930(7) 0.0468(7) Uani 1 1 d D . .
F20 F -0.05880(13) 0.05089(17) 0.18292(7) 0.0435(6) Uani 1 1 d D . .
F21 F 0.04245(13) 0.03778(15) 0.16776(7) 0.0374(5) Uani 1 1 d D . .
F22 F 0.08336(15) 0.00760(17) 0.27544(8) 0.0509(7) Uani 1 1 d D . .
F23 F 0.13874(13) 0.02950(16) 0.22755(8) 0.0450(6) Uani 1 1 d D . .
F24 F 0.13096(14) 0.12697(16) 0.26870(7) 0.0446(6) Uani 1 1 d D . .
F25 F 0.00139(15) 0.15099(18) 0.28586(7) 0.0503(7) Uani 1 1 d D . .
F26 F -0.05272(15) 0.04072(17) 0.26379(8) 0.0516(7) Uani 1 1 d D . .
F27 F -0.07422(13) 0.16198(17) 0.23847(8) 0.0455(6) Uani 1 1 d D . .
O4 O 0.17418(12) 0.19295(16) 0.18883(7) 0.0259(5) Uani 1 1 d D A .
C13 C 0.23685(17) 0.1888(2) 0.17645(10) 0.0295(8) Uani 1 1 d D . .
C14 C 0.2328(2) 0.1595(3) 0.13506(13) 0.0412(10) Uani 1 1 d D A .
C15 C 0.28114(19) 0.1278(3) 0.20231(12) 0.0369(9) Uani 1 1 d D A .
C16 C 0.2703(2) 0.2785(3) 0.17930(14) 0.0418(11) Uani 1 1 d D A .
F28 F 0.21113(14) 0.2197(2) 0.11120(8) 0.0521(7) Uani 1 1 d D . .
F29 F 0.19054(13) 0.09437(19) 0.12962(8) 0.0493(7) Uani 1 1 d D . .
F30 F 0.29356(13) 0.1343(2) 0.12573(8) 0.0557(8) Uani 1 1 d D . .
F31 F 0.26468(14) 0.04885(16) 0.19301(9) 0.0502(7) Uani 1 1 d D . .
F32 F 0.34777(12) 0.13729(19) 0.19895(9) 0.0513(7) Uani 1 1 d D . .
F33 F 0.27197(13) 0.13860(18) 0.23804(7) 0.0458(6) Uani 1 1 d D . .
F34 F 0.32478(14) 0.2832(2) 0.16007(9) 0.0556(8) Uani 1 1 d D . .
F35 F 0.22608(13) 0.33640(17) 0.16503(9) 0.0507(7) Uani 1 1 d D . .
F36 F 0.28937(13) 0.29801(17) 0.21460(8) 0.0473(7) Uani 1 1 d D . .
O1A O 0.8138(5) 0.6289(6) 0.0827(3) 0.024(2) Uani 0.605(4) 1 d PD B 1
C1A C 0.8401(4) 0.5503(5) 0.0795(2) 0.023(2) Uani 0.605(4) 1 d PD B 1
C2A C 0.7932(3) 0.4882(4) 0.05616(17) 0.0317(15) Uani 0.605(4) 1 d PD B 1
C3A C 0.9077(3) 0.5607(4) 0.0613(2) 0.0392(17) Uani 0.605(4) 1 d PD B 1
C4A C 0.8558(4) 0.5138(4) 0.1207(2) 0.0436(18) Uani 0.605(4) 1 d PD B 1
F1A F 0.7950(3) 0.5001(4) 0.01942(16) 0.0433(12) Uani 0.605(4) 1 d PDU B 1
F2A F 0.8099(3) 0.4078(3) 0.06275(17) 0.0512(11) Uani 0.605(4) 1 d PDU B 1
F3A F 0.7302(3) 0.4983(3) 0.06172(15) 0.0425(11) Uani 0.605(4) 1 d PDU B 1
F4A F 0.9557(3) 0.5953(4) 0.08568(18) 0.0522(16) Uani 0.605(4) 1 d PDU B 1
F5A F 0.9304(4) 0.4866(5) 0.0498(2) 0.0486(19) Uani 0.605(4) 1 d PDU B 1
F6A F 0.8996(4) 0.6091(6) 0.0311(2) 0.0484(19) Uani 0.605(4) 1 d PDU B 1
F7A F 0.8988(3) 0.4495(3) 0.12142(13) 0.0547(14) Uani 0.605(4) 1 d PDU B 1
F8A F 0.7977(4) 0.4911(6) 0.1338(2) 0.081(3) Uani 0.605(4) 1 d PDU B 1
F9A F 0.8829(3) 0.5731(4) 0.14329(14) 0.0567(15) Uani 0.605(4) 1 d PDU B 1
O1C O 0.8122(10) 0.6407(11) 0.0758(6) 0.047(6) Uani 0.395(4) 1 d PD B 2
C1C C 0.8543(5) 0.5730(7) 0.0764(3) 0.022(3) Uani 0.395(4) 1 d PD B 2
C2C C 0.8153(5) 0.4947(6) 0.0886(3) 0.056(4) Uani 0.395(4) 1 d PD B 2
C3C C 0.8735(5) 0.5588(7) 0.0358(3) 0.046(3) Uani 0.395(4) 1 d PD B 2
C4C C 0.9216(5) 0.5832(6) 0.1033(3) 0.043(3) Uani 0.395(4) 1 d PD B 2
F1C F 0.7486(4) 0.4974(5) 0.0758(2) 0.0433(12) Uani 0.395(4) 1 d PDU B 2
F2C F 0.8405(4) 0.4225(4) 0.0771(3) 0.0512(11) Uani 0.395(4) 1 d PDU B 2
F3C F 0.8135(5) 0.4860(6) 0.1256(3) 0.0425(11) Uani 0.395(4) 1 d PDU B 2
F4C F 0.8212(4) 0.5254(7) 0.0142(3) 0.061(3) Uani 0.395(4) 1 d PDU B 2
F5C F 0.9290(7) 0.5091(9) 0.0341(4) 0.065(4) Uani 0.395(4) 1 d PDU B 2
F6C F 0.8878(7) 0.6301(8) 0.0200(4) 0.056(3) Uani 0.395(4) 1 d PDU B 2
F7C F 0.9549(4) 0.5112(5) 0.1100(2) 0.060(2) Uani 0.395(4) 1 d PDU B 2
F8C F 0.9096(5) 0.6160(6) 0.1358(2) 0.060(2) Uani 0.395(4) 1 d PDU B 2
F9C F 0.9631(5) 0.6387(6) 0.0893(3) 0.054(3) Uani 0.395(4) 1 d PDU B 2
O2A O 0.67287(13) 0.67102(17) 0.08660(7) 0.0299(6) Uani 1 1 d D B .
C5A C 0.63620(18) 0.6769(2) 0.11617(10) 0.0288(8) Uani 1 1 d D . .
C6A C 0.6794(3) 0.6492(3) 0.15267(14) 0.0595(16) Uani 1 1 d D B .
C7A C 0.5724(3) 0.6183(3) 0.10873(16) 0.0647(19) Uani 1 1 d D B .
C8A C 0.6121(2) 0.7673(3) 0.12161(13) 0.0379(10) Uani 1 1 d D B .
F10A F 0.6843(3) 0.5651(2) 0.15333(11) 0.1124(19) Uani 1 1 d D . .
F11A F 0.74184(17) 0.6799(3) 0.15366(8) 0.0757(12) Uani 1 1 d D . .
F12A F 0.6542(2) 0.6726(2) 0.18398(8) 0.0762(11) Uani 1 1 d D . .
F13A F 0.5906(2) 0.5456(2) 0.09469(12) 0.0904(14) Uani 1 1 d D . .
F14A F 0.5429(2) 0.6033(2) 0.13999(11) 0.0877(14) Uani 1 1 d D . .
F15A F 0.52596(16) 0.6528(3) 0.08414(12) 0.0871(14) Uani 1 1 d D . .
F16A F 0.59067(18) 0.8013(2) 0.08889(9) 0.0668(9) Uani 1 1 d D . .
F17A F 0.66310(13) 0.81575(16) 0.13686(8) 0.0455(6) Uani 1 1 d D . .
F18A F 0.56269(14) 0.77265(19) 0.14422(9) 0.0564(8) Uani 1 1 d D . .
O3A O 0.7195(12) 0.666(2) 0.0194(7) 0.0291(17) Uani 0.320(3) 1 d PD B 1
C9A C 0.6739(7) 0.6653(8) -0.0117(5) 0.0325(15) Uani 0.320(3) 1 d PD B 1
C10A C 0.6484(7) 0.7547(8) -0.0217(3) 0.054(2) Uani 0.320(3) 1 d PD B 1
C11A C 0.7077(9) 0.6292(13) -0.0457(6) 0.0442(12) Uani 0.320(3) 1 d PD B 1
C12A C 0.6141(6) 0.6075(9) -0.0045(4) 0.060(3) Uani 0.320(3) 1 d PD B 1
F19A F 0.5884(6) 0.7525(8) -0.0431(3) 0.0846(18) Uani 0.320(3) 1 d PDU B 1
F20A F 0.6362(6) 0.7942(7) 0.0095(3) 0.0656(14) Uani 0.320(3) 1 d PDU B 1
F21A F 0.6942(8) 0.7957(7) -0.0400(3) 0.0631(13) Uani 0.320(3) 1 d PDU B 1
F22A F 0.6687(15) 0.644(3) -0.0780(7) 0.064(3) Uani 0.320(3) 1 d PDU B 1
F23A F 0.7140(16) 0.5459(12) -0.0422(11) 0.063(2) Uani 0.320(3) 1 d PDU B 1
F24A F 0.7665(8) 0.6657(8) -0.0479(5) 0.0503(13) Uani 0.320(3) 1 d PDU B 1
F25A F 0.5797(6) 0.5804(11) -0.0351(3) 0.086(2) Uani 0.320(3) 1 d PDU B 1
F26A F 0.5729(5) 0.6479(10) 0.0173(3) 0.0743(17) Uani 0.320(3) 1 d PDU B 1
F27A F 0.6387(6) 0.5411(8) 0.0153(3) 0.0664(16) Uani 0.320(3) 1 d PDU B 1
O3C O 0.7296(5) 0.6765(9) 0.0172(3) 0.0291(17) Uani 0.680(3) 1 d PD B 2
C9C C 0.6854(3) 0.6877(4) -0.0142(2) 0.0325(15) Uani 0.680(3) 1 d PD B 2
C10C C 0.6852(4) 0.7817(5) -0.02586(19) 0.054(2) Uani 0.680(3) 1 d PD B 2
C11C C 0.7118(5) 0.6335(7) -0.0458(3) 0.0442(12) Uani 0.680(3) 1 d PD B 2
C12C C 0.6125(3) 0.6616(6) -0.00811(19) 0.060(3) Uani 0.680(3) 1 d PD B 2
F19C F 0.6383(3) 0.8006(4) -0.05289(15) 0.0846(18) Uani 0.680(3) 1 d PDU B 2
F20C F 0.6802(3) 0.8316(3) 0.00384(13) 0.0656(14) Uani 0.680(3) 1 d PDU B 2
F21C F 0.7457(3) 0.7999(3) -0.03865(13) 0.0631(13) Uani 0.680(3) 1 d PDU B 2
F22C F 0.6832(6) 0.6562(12) -0.0802(3) 0.064(3) Uani 0.680(3) 1 d PDU B 2
F23C F 0.6963(6) 0.5520(6) -0.0407(5) 0.063(2) Uani 0.680(3) 1 d PDU B 2
F24C F 0.7785(3) 0.6366(3) -0.0455(2) 0.0503(13) Uani 0.680(3) 1 d PDU B 2
F25C F 0.5732(3) 0.6521(5) -0.04020(14) 0.086(2) Uani 0.680(3) 1 d PDU B 2
F26C F 0.5820(2) 0.7210(4) 0.01203(14) 0.0743(17) Uani 0.680(3) 1 d PDU B 2
F27C F 0.6112(3) 0.5907(4) 0.01127(15) 0.0664(16) Uani 0.680(3) 1 d PDU B 2
O4A O 0.7697(7) 0.7927(8) 0.0792(4) 0.021(2) Uani 0.541(5) 1 d PD B 1
C13A C 0.8198(5) 0.8503(6) 0.0838(3) 0.036(3) Uani 0.541(5) 1 d PD B 1
C14A C 0.7887(4) 0.9353(5) 0.0943(3) 0.049(3) Uani 0.541(5) 1 d PD B 1
C15A C 0.8570(6) 0.8619(8) 0.0479(3) 0.052(5) Uani 0.541(5) 1 d PD B 1
C16A C 0.8733(5) 0.8232(6) 0.1165(3) 0.051(2) Uani 0.541(5) 1 d PD B 1
F28A F 0.8309(3) 0.9996(4) 0.0903(3) 0.069(2) Uani 0.541(5) 1 d PDU B 1
F29A F 0.7734(8) 0.9338(10) 0.1297(4) 0.068(4) Uani 0.541(5) 1 d PDU B 1
F30A F 0.7326(4) 0.9514(8) 0.0717(4) 0.061(3) Uani 0.541(5) 1 d PDU B 1
F31A F 0.8187(3) 0.9063(4) 0.02242(18) 0.071(2) Uani 0.541(5) 1 d PDU B 1
F32A F 0.9184(3) 0.8985(5) 0.0554(3) 0.065(2) Uani 0.541(5) 1 d PDU B 1
F33A F 0.8682(3) 0.7876(4) 0.0322(2) 0.0462(16) Uani 0.541(5) 1 d PDU B 1
F34A F 0.9154(2) 0.7657(4) 0.10497(19) 0.0565(17) Uani 0.541(5) 1 d PDU B 1
F35A F 0.8432(4) 0.7892(5) 0.1450(2) 0.0535(18) Uani 0.541(5) 1 d PDU B 1
F36A F 0.9120(3) 0.8872(5) 0.1311(2) 0.072(2) Uani 0.541(5) 1 d PDU B 1
O4C O 0.7616(9) 0.8030(10) 0.0701(5) 0.028(3) Uani 0.459(5) 1 d PD B 2
C13C C 0.8068(5) 0.8672(6) 0.0725(3) 0.031(3) Uani 0.459(5) 1 d PD B 2
C14C C 0.7669(5) 0.9459(5) 0.0581(2) 0.039(2) Uani 0.459(5) 1 d PD B 2
C15C C 0.8641(6) 0.8483(8) 0.0476(4) 0.062(7) Uani 0.459(5) 1 d PD B 2
C16C C 0.8369(5) 0.8823(6) 0.1136(3) 0.051(2) Uani 0.459(5) 1 d PD B 2
F28C F 0.8022(4) 1.0162(4) 0.0654(2) 0.059(2) Uani 0.459(5) 1 d PDU B 2
F29C F 0.7095(5) 0.9514(11) 0.0739(4) 0.052(3) Uani 0.459(5) 1 d PDU B 2
F30C F 0.7520(4) 0.9402(4) 0.02101(17) 0.068(2) Uani 0.459(5) 1 d PDU B 2
F31C F 0.8406(5) 0.8085(6) 0.0161(3) 0.066(3) Uani 0.459(5) 1 d PDU B 2
F32C F 0.8951(5) 0.9180(6) 0.0372(3) 0.062(3) Uani 0.459(5) 1 d PDU B 2
F33C F 0.9112(3) 0.7977(5) 0.0651(3) 0.081(3) Uani 0.459(5) 1 d PDU B 2
F34C F 0.8919(4) 0.9325(6) 0.1148(3) 0.070(2) Uani 0.459(5) 1 d PDU B 2
F35C F 0.8552(6) 0.8109(6) 0.1309(3) 0.070(3) Uani 0.459(5) 1 d PDU B 2
F36C F 0.7919(8) 0.9191(12) 0.1335(3) 0.062(4) Uani 0.459(5) 1 d PDU B 2
C101 C 0.7648(2) 0.1554(3) 0.13674(15) 0.0506(13) Uani 1 1 d D . .
H10A H 0.7380 0.1096 0.1236 0.061 Uiso 1 1 calc R . .
H10B H 0.8136 0.1408 0.1373 0.061 Uiso 1 1 calc R . .
O102 O 0.74704(14) 0.16244(19) 0.17429(8) 0.0375(7) Uani 1 1 d D . .
C103 C 0.7631(2) 0.0917(3) 0.19713(15) 0.0490(12) Uani 1 1 d D . .
H10C H 0.8123 0.0793 0.1978 0.059 Uiso 1 1 calc R . .
H10D H 0.7375 0.0424 0.1863 0.059 Uiso 1 1 calc R . .
C104 C 0.7459(2) 0.1067(3) 0.23520(14) 0.0481(12) Uani 1 1 d D . .
H10E H 0.7599 0.0576 0.2512 0.058 Uiso 1 1 calc R . .
H10F H 0.7712 0.1564 0.2458 0.058 Uiso 1 1 calc R . .
O105 O 0.67508(14) 0.12030(19) 0.23561(8) 0.0377(7) Uani 1 1 d D . .
C106 C 0.6538(2) 0.1328(3) 0.27122(13) 0.0456(11) Uani 1 1 d D . .
H10G H 0.6775 0.1822 0.2832 0.055 Uiso 1 1 calc R . .
H10H H 0.6661 0.0831 0.2872 0.055 Uiso 1 1 calc R . .
C107 C 0.5796(2) 0.1463(3) 0.26862(14) 0.0432(11) Uani 1 1 d D . .
H10I H 0.5560 0.0966 0.2567 0.052 Uiso 1 1 calc R . .
H10J H 0.5653 0.1523 0.2943 0.052 Uiso 1 1 calc R . .
O108 O 0.56009(14) 0.21862(18) 0.24733(8) 0.0312(6) Uani 1 1 d D . .
C109 C 0.4907(2) 0.2382(3) 0.24484(13) 0.0399(10) Uani 1 1 d D . .
H10K H 0.4768 0.2454 0.2705 0.048 Uiso 1 1 calc R . .
H10L H 0.4641 0.1910 0.2327 0.048 Uiso 1 1 calc R . .
C110 C 0.4752(2) 0.3148(3) 0.22318(12) 0.0373(10) Uani 1 1 d D . .
H11A H 0.4260 0.3273 0.2228 0.045 Uiso 1 1 calc R . .
H11B H 0.5007 0.3622 0.2358 0.045 Uiso 1 1 calc R . .
O111 O 0.49183(14) 0.30828(18) 0.18613(8) 0.0323(6) Uani 1 1 d D . .
C112 C 0.47722(19) 0.3795(3) 0.16381(11) 0.0311(8) Uani 1 1 d D . .
H11C H 0.5022 0.4283 0.1755 0.037 Uiso 1 1 calc R . .
H11D H 0.4279 0.3918 0.1625 0.037 Uiso 1 1 calc R . .
C113 C 0.4967(2) 0.3671(3) 0.12511(12) 0.0376(10) Uani 1 1 d D . .
H11E H 0.4714 0.3188 0.1132 0.045 Uiso 1 1 calc R . .
H11F H 0.4844 0.4177 0.1098 0.045 Uiso 1 1 calc R . .
O114 O 0.56712(13) 0.35229(17) 0.12606(7) 0.0289(6) Uani 1 1 d D . .
C115 C 0.5898(2) 0.3431(3) 0.09003(12) 0.0378(10) Uani 1 1 d D . .
H11G H 0.5787 0.3945 0.0750 0.045 Uiso 1 1 calc R . .
H11H H 0.5660 0.2952 0.0768 0.045 Uiso 1 1 calc R . .
C116 C 0.6638(2) 0.3285(3) 0.09310(12) 0.0391(10) Uani 1 1 d D . .
H11I H 0.6787 0.3245 0.0675 0.047 Uiso 1 1 calc R . .
H11J H 0.6875 0.3768 0.1060 0.047 Uiso 1 1 calc R . .
O117 O 0.68193(15) 0.25434(19) 0.11322(9) 0.0395(7) Uani 1 1 d D . .
C118 C 0.7517(2) 0.2340(3) 0.11588(14) 0.0448(11) Uani 1 1 d D . .
H11K H 0.7786 0.2799 0.1289 0.054 Uiso 1 1 calc R . .
H11L H 0.7663 0.2281 0.0903 0.054 Uiso 1 1 calc R . .
C201 C 0.1558(3) 0.9426(3) 0.03770(17) 0.0372(12) Uani 0.805(2) 1 d PD C 1
H20A H 0.1735 0.9320 0.0132 0.045 Uiso 0.805(2) 1 calc PR C 1
H20B H 0.1437 1.0028 0.0389 0.045 Uiso 0.805(2) 1 calc PR C 1
O202 O 0.20608(18) 0.9226(2) 0.06740(10) 0.0318(7) Uani 0.805(2) 1 d PD C 1
C203 C 0.2688(3) 0.9645(3) 0.06485(16) 0.0371(12) Uani 0.805(2) 1 d PD C 1
H20C H 0.2609 1.0258 0.0629 0.045 Uiso 0.805(2) 1 calc PR C 1
H20D H 0.2887 0.9458 0.0419 0.045 Uiso 0.805(2) 1 calc PR C 1
C204 C 0.3166(3) 0.9458(3) 0.09857(17) 0.0404(13) Uani 0.805(2) 1 d PD C 1
H20E H 0.3581 0.9805 0.0983 0.048 Uiso 0.805(2) 1 calc PR C 1
H20F H 0.2950 0.9593 0.1217 0.048 Uiso 0.805(2) 1 calc PR C 1
O205 O 0.33416(17) 0.8587(2) 0.09835(10) 0.0353(8) Uani 0.805(2) 1 d PD C 1
C206 C 0.3803(3) 0.8350(4) 0.12926(17) 0.0410(13) Uani 0.805(2) 1 d PD C 1
H20G H 0.3593 0.8437 0.1530 0.049 Uiso 0.805(2) 1 calc PR C 1
H20H H 0.4217 0.8704 0.1301 0.049 Uiso 0.805(2) 1 calc PR C 1
C207 C 0.3990(3) 0.7460(4) 0.1257(2) 0.0451(14) Uani 0.805(2) 1 d PD C 1
H20I H 0.4155 0.7359 0.1009 0.054 Uiso 0.805(2) 1 calc PR C 1
H20J H 0.4359 0.7312 0.1455 0.054 Uiso 0.805(2) 1 calc PR C 1
O208 O 0.34069(17) 0.6951(2) 0.12959(11) 0.0369(8) Uani 0.805(2) 1 d PD C 1
C209 C 0.3549(3) 0.6074(4) 0.12757(17) 0.0417(13) Uani 0.805(2) 1 d PD C 1
H20K H 0.3900 0.5915 0.1482 0.050 Uiso 0.805(2) 1 calc PR C 1
H20L H 0.3725 0.5943 0.1032 0.050 Uiso 0.805(2) 1 calc PR C 1
C210 C 0.2914(3) 0.5596(4) 0.13099(16) 0.0412(14) Uani 0.805(2) 1 d PD C 1
H21A H 0.3015 0.4987 0.1324 0.049 Uiso 0.805(2) 1 calc PR C 1
H21B H 0.2718 0.5762 0.1544 0.049 Uiso 0.805(2) 1 calc PR C 1
O211 O 0.24391(18) 0.5765(2) 0.09922(10) 0.0339(8) Uani 0.805(2) 1 d PD C 1
C212 C 0.1812(3) 0.5336(4) 0.10064(16) 0.0410(13) Uani 0.805(2) 1 d PD C 1
H21C H 0.1595 0.5520 0.1231 0.049 Uiso 0.805(2) 1 calc PR C 1
H21D H 0.1895 0.4724 0.1027 0.049 Uiso 0.805(2) 1 calc PR C 1
C213 C 0.1353(4) 0.5519(5) 0.0659(4) 0.0438(18) Uani 0.805(2) 1 d PD C 1
H21E H 0.1579 0.5359 0.0434 0.053 Uiso 0.805(2) 1 calc PR C 1
H21F H 0.0929 0.5186 0.0659 0.053 Uiso 0.805(2) 1 calc PR C 1
O214 O 0.11962(17) 0.6379(2) 0.06451(10) 0.0336(8) Uani 0.805(2) 1 d PD C 1
C215 C 0.0758(3) 0.6618(4) 0.03204(16) 0.0390(12) Uani 0.805(2) 1 d PD C 1
H21G H 0.0359 0.6240 0.0288 0.047 Uiso 0.805(2) 1 calc PR C 1
H21H H 0.1003 0.6577 0.0093 0.047 Uiso 0.805(2) 1 calc PR C 1
C216 C 0.0532(3) 0.7494(4) 0.03703(17) 0.0369(13) Uani 0.805(2) 1 d PD C 1
H21I H 0.0169 0.7641 0.0168 0.044 Uiso 0.805(2) 1 calc PR C 1
H21J H 0.0345 0.7553 0.0616 0.044 Uiso 0.805(2) 1 calc PR C 1
O217 O 0.11016(17) 0.8046(2) 0.03560(10) 0.0339(8) Uani 0.805(2) 1 d PD C 1
C218 C 0.0943(3) 0.8900(4) 0.04097(15) 0.0383(12) Uani 0.805(2) 1 d PD C 1
H21K H 0.0784 0.8977 0.0662 0.046 Uiso 0.805(2) 1 calc PR C 1
H21L H 0.0572 0.9076 0.0218 0.046 Uiso 0.805(2) 1 calc PR C 1
C401 C 0.2353(9) 0.9636(14) 0.0582(6) 0.0372(12) Uani 0.195(2) 1 d PD C 2
H40A H 0.2534 0.9501 0.0340 0.045 Uiso 0.195(2) 1 calc PR C 2
H40B H 0.2438 1.0239 0.0637 0.045 Uiso 0.195(2) 1 calc PR C 2
O402 O 0.2687(6) 0.9146(9) 0.0872(4) 0.0318(7) Uani 0.195(2) 1 d PD C 2
C403 C 0.3403(8) 0.9217(13) 0.0917(6) 0.0371(12) Uani 0.195(2) 1 d PD C 2
H40C H 0.3529 0.9813 0.0963 0.045 Uiso 0.195(2) 1 calc PR C 2
H40D H 0.3585 0.9041 0.0681 0.045 Uiso 0.195(2) 1 calc PR C 2
C404 C 0.3715(12) 0.8712(10) 0.1226(7) 0.0404(13) Uani 0.195(2) 1 d PD C 2
H40E H 0.4212 0.8819 0.1258 0.048 Uiso 0.195(2) 1 calc PR C 2
H40F H 0.3528 0.8879 0.1462 0.048 Uiso 0.195(2) 1 calc PR C 2
O405 O 0.3597(7) 0.7838(8) 0.1162(4) 0.0353(8) Uani 0.195(2) 1 d PD C 2
C406 C 0.3858(11) 0.7331(11) 0.1466(6) 0.0410(13) Uani 0.195(2) 1 d PD C 2
H40G H 0.3605 0.7440 0.1687 0.049 Uiso 0.195(2) 1 calc PR C 2
H40H H 0.4344 0.7465 0.1537 0.049 Uiso 0.195(2) 1 calc PR C 2
C407 C 0.3784(9) 0.6441(12) 0.1354(8) 0.0451(14) Uani 0.195(2) 1 d PD C 2
H40I H 0.3981 0.6351 0.1113 0.054 Uiso 0.195(2) 1 calc PR C 2
H40J H 0.4032 0.6080 0.1548 0.054 Uiso 0.195(2) 1 calc PR C 2
O408 O 0.3081(7) 0.6225(10) 0.1311(4) 0.0369(8) Uani 0.195(2) 1 d PD C 2
C409 C 0.2962(10) 0.5383(12) 0.1194(8) 0.0417(13) Uani 0.195(2) 1 d PD C 2
H40K H 0.3155 0.4995 0.1394 0.050 Uiso 0.195(2) 1 calc PR C 2
H40L H 0.3191 0.5273 0.0965 0.050 Uiso 0.195(2) 1 calc PR C 2
C410 C 0.2226(9) 0.5235(13) 0.1114(6) 0.0412(14) Uani 0.195(2) 1 d PD C 2
H41A H 0.2144 0.4633 0.1057 0.049 Uiso 0.195(2) 1 calc PR C 2
H41B H 0.1996 0.5379 0.1339 0.049 Uiso 0.195(2) 1 calc PR C 2
O411 O 0.1953(7) 0.5723(9) 0.0806(4) 0.0339(8) Uani 0.195(2) 1 d PD C 2
C412 C 0.1279(15) 0.551(2) 0.0677(15) 0.0410(13) Uani 0.195(2) 1 d PD C 2
H41C H 0.0995 0.5499 0.0890 0.049 Uiso 0.195(2) 1 calc PR C 2
H41D H 0.1267 0.4937 0.0563 0.049 Uiso 0.195(2) 1 calc PR C 2
C413 C 0.1009(11) 0.6127(10) 0.0393(6) 0.0438(18) Uani 0.195(2) 1 d PD C 2
H41E H 0.1283 0.6103 0.0176 0.053 Uiso 0.195(2) 1 calc PR C 2
H41F H 0.0535 0.5970 0.0300 0.053 Uiso 0.195(2) 1 calc PR C 2
O414 O 0.1012(7) 0.6950(8) 0.0528(4) 0.0336(8) Uani 0.195(2) 1 d PD C 2
C415 C 0.0707(12) 0.7541(11) 0.0263(6) 0.0390(12) Uani 0.195(2) 1 d PD C 2
H41G H 0.0216 0.7413 0.0208 0.047 Uiso 0.195(2) 1 calc PR C 2
H41H H 0.0921 0.7495 0.0025 0.047 Uiso 0.195(2) 1 calc PR C 2
C416 C 0.0790(8) 0.8405(12) 0.0410(7) 0.0369(13) Uani 0.195(2) 1 d PD C 2
H41I H 0.0518 0.8798 0.0240 0.044 Uiso 0.195(2) 1 calc PR C 2
H41J H 0.0625 0.8439 0.0663 0.044 Uiso 0.195(2) 1 calc PR C 2
O417 O 0.1488(6) 0.8632(8) 0.0435(4) 0.0339(8) Uani 0.195(2) 1 d PD C 2
C418 C 0.1618(9) 0.9470(11) 0.0551(7) 0.0383(12) Uani 0.195(2) 1 d PD C 2
H41K H 0.1443 0.9566 0.0797 0.046 Uiso 0.195(2) 1 calc PR C 2
H41L H 0.1380 0.9859 0.0365 0.046 Uiso 0.195(2) 1 calc PR C 2
F901 F 0.5018(2) 0.1579(3) 0.07331(12) 0.0651(12) Uani 0.741(6) 1 d PD D 1
C901 C 0.5188(2) 0.1076(4) 0.10152(14) 0.0298(14) Uani 0.741(6) 1 d PGD D 1
C902 C 0.4738(3) 0.1013(5) 0.12891(18) 0.0339(16) Uani 0.741(6) 1 d PGD D 1
H902 H 0.4330 0.1332 0.1266 0.041 Uiso 0.741(6) 1 calc PR D 1
C903 C 0.4886(4) 0.0482(7) 0.1596(2) 0.0379(18) Uani 0.741(6) 1 d PGD D 1
H903 H 0.4579 0.0439 0.1783 0.045 Uiso 0.741(6) 1 calc PR D 1
C904 C 0.5484(5) 0.0015(7) 0.1629(2) 0.0398(17) Uani 0.741(6) 1 d PGD D 1
H904 H 0.5585 -0.0348 0.1839 0.048 Uiso 0.741(6) 1 calc PR D 1
C905 C 0.5934(4) 0.0078(5) 0.1355(2) 0.0355(17) Uani 0.741(6) 1 d PGD D 1
H905 H 0.6342 -0.0242 0.1378 0.043 Uiso 0.741(6) 1 calc PR D 1
C906 C 0.5786(2) 0.0608(4) 0.10483(15) 0.0306(14) Uani 0.741(6) 1 d PGD D 1
H906 H 0.6093 0.0651 0.0861 0.037 Uiso 0.741(6) 1 calc PR D 1
F971 F 0.6032(7) 0.0797(8) 0.0750(4) 0.0651(12) Uani 0.259(6) 1 d PD D 2
C971 C 0.5598(8) 0.0721(14) 0.1013(5) 0.0298(14) Uani 0.259(6) 1 d PGD D 2
C972 C 0.4997(9) 0.1140(13) 0.1065(6) 0.0339(16) Uani 0.259(6) 1 d PGD D 2
H972 H 0.4808 0.1530 0.0881 0.041 Uiso 0.259(6) 1 calc PR D 2
C973 C 0.4672(11) 0.0989(19) 0.1386(7) 0.0379(18) Uani 0.259(6) 1 d PGD D 2
H973 H 0.4262 0.1275 0.1422 0.045 Uiso 0.259(6) 1 calc PR D 2
C974 C 0.4949(16) 0.042(2) 0.1655(7) 0.0398(17) Uani 0.259(6) 1 d PGD D 2
H974 H 0.4727 0.0316 0.1874 0.048 Uiso 0.259(6) 1 calc PR D 2
C975 C 0.5549(16) 0.000(2) 0.1603(7) 0.0355(17) Uani 0.259(6) 1 d PGD D 2
H975 H 0.5738 -0.0389 0.1786 0.043 Uiso 0.259(6) 1 calc PR D 2
C976 C 0.5874(11) 0.0151(17) 0.1282(7) 0.0306(14) Uani 0.259(6) 1 d PGD D 2
H976 H 0.6284 -0.0135 0.1246 0.037 Uiso 0.259(6) 1 calc PR D 2
F911 F 0.85730(18) 0.3503(3) 0.27505(12) 0.0608(11) Uani 0.761(5) 1 d PD E 1
C911 C 0.7966(3) 0.3647(2) 0.25752(17) 0.0350(14) Uani 0.761(5) 1 d PGD E 1
C912 C 0.7878(3) 0.3795(3) 0.21892(17) 0.0391(15) Uani 0.761(5) 1 d PGD E 1
H912 H 0.8260 0.3794 0.2048 0.047 Uiso 0.761(5) 1 calc PR E 1
C913 C 0.7230(4) 0.3946(4) 0.20103(15) 0.0389(15) Uani 0.761(5) 1 d PGD E 1
H913 H 0.7169 0.4048 0.1747 0.047 Uiso 0.761(5) 1 calc PR E 1
C914 C 0.6671(3) 0.3948(4) 0.22173(19) 0.0411(15) Uani 0.761(5) 1 d PGD E 1
H914 H 0.6228 0.4051 0.2095 0.049 Uiso 0.761(5) 1 calc PR E 1
C915 C 0.6760(3) 0.3800(4) 0.26032(19) 0.0412(15) Uani 0.761(5) 1 d PGD E 1
H915 H 0.6378 0.3802 0.2745 0.049 Uiso 0.761(5) 1 calc PR E 1
C916 C 0.7407(3) 0.3649(3) 0.27821(15) 0.0351(14) Uani 0.761(5) 1 d PGD E 1
H916 H 0.7468 0.3548 0.3046 0.042 Uiso 0.761(5) 1 calc PR E 1
F961 F 0.6330(6) 0.3971(9) 0.2802(4) 0.0608(11) Uani 0.239(5) 1 d PD E 2
C961 C 0.6828(9) 0.3846(8) 0.2589(5) 0.0350(14) Uani 0.239(5) 1 d PGD E 2
C962 C 0.7457(10) 0.3560(11) 0.2749(5) 0.0391(15) Uani 0.239(5) 1 d PGD E 2
H962 H 0.7529 0.3454 0.3012 0.047 Uiso 0.239(5) 1 calc PR E 2
C963 C 0.7981(10) 0.3428(13) 0.2524(7) 0.0389(15) Uani 0.239(5) 1 d PGD E 2
H963 H 0.8412 0.3232 0.2633 0.047 Uiso 0.239(5) 1 calc PR E 2
C964 C 0.7876(12) 0.3583(13) 0.2139(6) 0.0411(15) Uani 0.239(5) 1 d PGD E 2
H964 H 0.8235 0.3493 0.1985 0.049 Uiso 0.239(5) 1 calc PR E 2
C965 C 0.7247(13) 0.3869(16) 0.1979(5) 0.0412(15) Uani 0.239(5) 1 d PGD E 2
H965 H 0.7175 0.3975 0.1716 0.049 Uiso 0.239(5) 1 calc PR E 2
C966 C 0.6723(11) 0.4001(13) 0.2204(5) 0.0351(14) Uani 0.239(5) 1 d PGD E 2
H966 H 0.6292 0.4196 0.2094 0.042 Uiso 0.239(5) 1 calc PR E 2
F921 F 0.0446(2) 0.6853(4) 0.15276(12) 0.0793(15) Uani 0.770(6) 1 d PD F 1
C921 C 0.0922(3) 0.7363(4) 0.1599(2) 0.057(2) Uani 0.770(6) 1 d PGD F 1
C922 C 0.0865(3) 0.8203(4) 0.1495(2) 0.053(2) Uani 0.770(6) 1 d PGD F 1
H922 H 0.0459 0.8402 0.1357 0.063 Uiso 0.770(6) 1 calc PR F 1
C923 C 0.1402(4) 0.8752(3) 0.1591(3) 0.0556(19) Uani 0.770(6) 1 d PGD F 1
H923 H 0.1363 0.9326 0.1520 0.067 Uiso 0.770(6) 1 calc PR F 1
C924 C 0.1996(4) 0.8461(4) 0.1793(2) 0.0448(17) Uani 0.770(6) 1 d PGD F 1
H924 H 0.2363 0.8836 0.1859 0.054 Uiso 0.770(6) 1 calc PR F 1
C925 C 0.2053(4) 0.7620(4) 0.18972(19) 0.0356(15) Uani 0.770(6) 1 d PGD F 1
H925 H 0.2459 0.7421 0.2035 0.043 Uiso 0.770(6) 1 calc PR F 1
C926 C 0.1516(4) 0.7071(4) 0.1800(2) 0.0332(14) Uani 0.770(6) 1 d PGD F 1
H926 H 0.1555 0.6497 0.1872 0.040 Uiso 0.770(6) 1 calc PR F 1
F981 F 0.0333(7) 0.8488(12) 0.1294(4) 0.0793(15) Uani 0.230(6) 1 d PD F 2
C981 C 0.0941(11) 0.8232(12) 0.1503(8) 0.057(2) Uani 0.230(6) 1 d PGD F 2
C982 C 0.1444(12) 0.8820(13) 0.1609(9) 0.053(2) Uani 0.230(6) 1 d PGD F 2
H982 H 0.1390 0.9386 0.1526 0.063 Uiso 0.230(6) 1 calc PR F 2
C983 C 0.2027(13) 0.8582(17) 0.1836(9) 0.0556(19) Uani 0.230(6) 1 d PGD F 2
H983 H 0.2371 0.8985 0.1908 0.067 Uiso 0.230(6) 1 calc PR F 2
C984 C 0.2107(16) 0.7755(18) 0.1957(8) 0.0448(17) Uani 0.230(6) 1 d PGD F 2
H984 H 0.2505 0.7592 0.2112 0.054 Uiso 0.230(6) 1 calc PR F 2
C985 C 0.1603(17) 0.7166(14) 0.1851(8) 0.0356(15) Uani 0.230(6) 1 d PGD F 2
H985 H 0.1658 0.6601 0.1934 0.043 Uiso 0.230(6) 1 calc PR F 2
C986 C 0.1020(14) 0.7404(12) 0.1624(8) 0.0332(14) Uani 0.230(6) 1 d PGD F 2
H986 H 0.0676 0.7002 0.1552 0.040 Uiso 0.230(6) 1 calc PR F 2
F931 F 0.2929(4) 0.8797(3) -0.02870(15) 0.116(2) Uani 0.842(7) 1 d PDU G 1
C931 C 0.3130(3) 0.8088(2) -0.01250(14) 0.0577(19) Uani 0.842(7) 1 d PGD G 1
C932 C 0.2637(2) 0.7540(4) -0.00186(16) 0.059(2) Uani 0.842(7) 1 d PGD G 1
H932 H 0.2169 0.7687 -0.0059 0.071 Uiso 0.842(7) 1 calc PR G 1
C933 C 0.2829(3) 0.6775(3) 0.01476(18) 0.064(3) Uani 0.842(7) 1 d PGD G 1
H933 H 0.2492 0.6399 0.0220 0.077 Uiso 0.842(7) 1 calc PR G 1
C934 C 0.3513(4) 0.6558(3) 0.02074(16) 0.070(2) Uani 0.842(7) 1 d PGD G 1
H934 H 0.3644 0.6036 0.0321 0.084 Uiso 0.842(7) 1 calc PR G 1
C935 C 0.4006(2) 0.7107(4) 0.01010(16) 0.071(2) Uani 0.842(7) 1 d PGD G 1
H935 H 0.4474 0.6960 0.0142 0.085 Uiso 0.842(7) 1 calc PR G 1
C936 C 0.3815(3) 0.7872(3) -0.00653(15) 0.061(2) Uani 0.842(7) 1 d PGD G 1
H936 H 0.4152 0.8248 -0.0138 0.073 Uiso 0.842(7) 1 calc PR G 1
F951 F 0.4137(19) 0.6064(17) 0.0350(8) 0.116(2) Uani 0.158(7) 1 d PDU G 2
C951 C 0.3696(13) 0.6740(14) 0.0193(9) 0.0577(19) Uani 0.158(7) 1 d PGD G 2
C952 C 0.2995(13) 0.6617(17) 0.0161(10) 0.059(2) Uani 0.158(7) 1 d PGD G 2
H952 H 0.2813 0.6100 0.0238 0.071 Uiso 0.158(7) 1 calc PR G 2
C953 C 0.2560(12) 0.725(2) 0.0015(11) 0.064(3) Uani 0.158(7) 1 d PGD G 2
H953 H 0.2081 0.7166 -0.0007 0.077 Uiso 0.158(7) 1 calc PR G 2
C954 C 0.2826(17) 0.8007(18) -0.0098(9) 0.070(2) Uani 0.158(7) 1 d PGD G 2
H954 H 0.2529 0.8440 -0.0198 0.084 Uiso 0.158(7) 1 calc PR G 2
C955 C 0.3527(18) 0.8129(15) -0.0066(10) 0.071(2) Uani 0.158(7) 1 d PGD G 2
H955 H 0.3708 0.8646 -0.0143 0.085 Uiso 0.158(7) 1 calc PR G 2
C956 C 0.3961(13) 0.7496(17) 0.0080(10) 0.061(2) Uani 0.158(7) 1 d PGD G 2
H956 H 0.4440 0.7580 0.0102 0.073 Uiso 0.158(7) 1 calc PR G 2
C942 C 0.5632(3) -0.0168(3) -0.01171(16) 0.0515(12) Uani 1 1 d D . .
H942 H 0.6064 -0.0284 -0.0201 0.062 Uiso 1 1 calc R . .
C943 C 0.5433(3) -0.0565(3) 0.01936(15) 0.0501(12) Uani 1 1 d D I .
H943 H 0.5729 -0.0951 0.0331 0.060 Uiso 1 1 calc R . .
C944 C 0.4798(3) -0.0398(3) 0.03052(15) 0.0499(12) Uani 1 1 d D . .
H944 H 0.4658 -0.0683 0.0518 0.060 Uiso 0.50 1 calc PR H 1
F941 F 0.4602(4) -0.0773(5) 0.0590(2) 0.079(2) Uani 0.50 1 d PD I 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
In1 0.02326(12) 0.02491(13) 0.02712(14) 0.00045(10) 0.00273(10) 0.00172(10)
In2 0.02804(13) 0.03192(15) 0.03154(16) -0.00376(12) 0.00495(11) -0.00065(11)
Al1 0.0169(4) 0.0176(5) 0.0172(5) 0.0002(4) 0.0046(4) 0.0005(4)
Al1A 0.0178(5) 0.0274(6) 0.0223(5) -0.0015(4) 0.0041(4) 0.0014(4)
O1 0.027(2) 0.0200(19) 0.0225(15) -0.0023(14) 0.0074(13) -0.0007(16)
C1 0.032(2) 0.0215(17) 0.0230(19) -0.0029(14) 0.0034(15) 0.0044(15)
C2 0.036(3) 0.034(3) 0.038(3) -0.010(2) 0.001(2) 0.006(2)
C3 0.036(3) 0.032(3) 0.046(4) -0.010(3) 0.019(3) -0.003(2)
C4 0.057(5) 0.025(2) 0.034(3) -0.001(2) 0.010(4) 0.006(3)
F1 0.0358(18) 0.061(3) 0.070(3) -0.029(2) 0.0124(18) -0.0175(17)
F2 0.053(2) 0.036(2) 0.040(2) 0.0015(15) -0.0207(17) 0.0176(17)
F3 0.066(3) 0.049(3) 0.0182(19) -0.0121(17) -0.0137(19) 0.005(2)
F4 0.070(3) 0.0355(19) 0.049(2) -0.0063(16) 0.0347(19) -0.0096(17)
F5 0.0267(17) 0.068(3) 0.069(4) -0.030(2) 0.010(2) -0.0009(19)
F6 0.051(3) 0.035(2) 0.084(3) -0.020(2) 0.044(2) -0.0010(19)
F7 0.071(3) 0.0354(19) 0.052(2) 0.0004(16) -0.018(2) 0.0183(19)
F8 0.104(3) 0.0306(18) 0.043(2) 0.0036(17) 0.040(2) -0.007(2)
F9 0.0628(18) 0.0219(12) 0.0478(16) -0.0072(11) 0.0163(13) 0.0004(12)
O1B 0.027(2) 0.0200(19) 0.0225(15) -0.0023(14) 0.0074(13) -0.0007(16)
C1B 0.032(2) 0.0215(17) 0.0230(19) -0.0029(14) 0.0034(15) 0.0044(15)
C2B 0.036(3) 0.034(3) 0.038(3) -0.010(2) 0.001(2) 0.006(2)
C3B 0.036(3) 0.032(3) 0.046(4) -0.010(3) 0.019(3) -0.003(2)
C4B 0.057(5) 0.025(2) 0.034(3) -0.001(2) 0.010(4) 0.006(3)
F1B 0.0358(18) 0.061(3) 0.070(3) -0.029(2) 0.0124(18) -0.0175(17)
F2B 0.053(2) 0.036(2) 0.040(2) 0.0015(15) -0.0207(17) 0.0176(17)
F3B 0.066(3) 0.049(3) 0.0182(19) -0.0121(17) -0.0137(19) 0.005(2)
F4B 0.070(3) 0.0355(19) 0.049(2) -0.0063(16) 0.0347(19) -0.0096(17)
F5B 0.0267(17) 0.068(3) 0.069(4) -0.030(2) 0.010(2) -0.0009(19)
F6B 0.051(3) 0.035(2) 0.084(3) -0.020(2) 0.044(2) -0.0010(19)
F7B 0.071(3) 0.0354(19) 0.052(2) 0.0004(16) -0.018(2) 0.0183(19)
F8B 0.104(3) 0.0306(18) 0.043(2) 0.0036(17) 0.040(2) -0.007(2)
F9B 0.0628(18) 0.0219(12) 0.0478(16) -0.0072(11) 0.0163(13) 0.0004(12)
O2 0.016(4) 0.024(5) 0.012(4) -0.002(3) 0.003(3) 0.007(3)
C5 0.017(3) 0.0263(19) 0.020(2) -0.0020(15) 0.002(2) 0.0022(18)
C6 0.0373(16) 0.036(2) 0.031(2) -0.0014(17) 0.0008(15) 0.0015(18)
C7 0.0373(16) 0.036(2) 0.031(2) -0.0014(17) 0.0008(15) 0.0015(18)
C8 0.0373(16) 0.036(2) 0.031(2) -0.0014(17) 0.0008(15) 0.0015(18)
F10 0.054(3) 0.052(3) 0.042(3) -0.010(2) 0.024(2) 0.005(2)
F11 0.083(7) 0.050(4) 0.025(3) -0.009(3) -0.007(4) -0.010(6)
F12 0.067(6) 0.026(4) 0.064(8) -0.011(4) 0.001(4) -0.002(4)
F13 0.034(3) 0.048(3) 0.064(4) 0.004(3) 0.006(2) -0.017(2)
F14 0.028(3) 0.053(4) 0.053(5) -0.004(3) 0.013(3) 0.007(3)
F15 0.031(5) 0.070(6) 0.076(8) 0.015(5) -0.023(6) 0.003(4)
F16 0.046(3) 0.027(2) 0.049(3) 0.0030(19) 0.001(2) 0.0123(19)
F17 0.029(3) 0.040(3) 0.065(4) 0.005(3) 0.012(3) -0.005(2)
F18 0.067(6) 0.046(5) 0.023(3) 0.009(3) -0.004(3) -0.008(4)
O2B 0.026(8) 0.028(8) 0.033(9) 0.000(6) -0.002(6) -0.002(6)
C5B 0.017(3) 0.0263(19) 0.020(2) -0.0020(15) 0.002(2) 0.0022(18)
C6B 0.0373(16) 0.036(2) 0.031(2) -0.0014(17) 0.0008(15) 0.0015(18)
C7B 0.0373(16) 0.036(2) 0.031(2) -0.0014(17) 0.0008(15) 0.0015(18)
C8B 0.0373(16) 0.036(2) 0.031(2) -0.0014(17) 0.0008(15) 0.0015(18)
F10B 0.055(4) 0.043(4) 0.047(4) 0.010(3) -0.014(3) -0.025(3)
F11B 0.060(7) 0.055(5) 0.028(5) -0.003(5) -0.016(5) -0.016(6)
F12B 0.057(8) 0.054(10) 0.041(7) -0.027(6) -0.015(6) 0.027(7)
F13B 0.027(4) 0.084(8) 0.043(5) 0.002(5) 0.009(3) 0.013(5)
F14B 0.030(7) 0.071(9) 0.063(8) -0.003(6) -0.017(6) 0.007(5)
F15B 0.071(5) 0.055(4) 0.061(5) -0.018(4) -0.026(4) 0.039(4)
F16B 0.078(7) 0.048(6) 0.049(6) 0.028(4) -0.030(5) -0.036(5)
F17B 0.069(10) 0.051(6) 0.065(9) 0.036(6) -0.031(7) -0.015(6)
F18B 0.055(4) 0.100(7) 0.030(4) 0.002(4) 0.017(3) -0.027(4)
O3 0.0333(13) 0.0214(12) 0.0292(14) 0.0041(11) 0.0144(11) -0.0017(10)
C9 0.0342(19) 0.0261(19) 0.026(2) 0.0051(15) 0.0091(15) -0.0071(15)
C10 0.045(2) 0.0245(19) 0.035(2) 0.0058(17) 0.0096(18) -0.0029(17)
C11 0.046(2) 0.032(2) 0.037(2) 0.0091(18) 0.0062(19) -0.0084(18)
C12 0.046(2) 0.037(2) 0.037(2) -0.0004(19) 0.0200(19) -0.0133(19)
F19 0.0743(19) 0.0254(12) 0.0423(15) 0.0034(11) 0.0130(13) -0.0093(12)
F20 0.0401(13) 0.0467(15) 0.0439(15) -0.0075(12) 0.0059(11) -0.0072(11)
F21 0.0504(14) 0.0288(12) 0.0351(13) 0.0000(10) 0.0144(11) 0.0048(10)
F22 0.0682(18) 0.0401(15) 0.0437(16) 0.0173(12) 0.0024(13) -0.0087(13)
F23 0.0468(14) 0.0346(13) 0.0543(17) 0.0082(12) 0.0082(12) 0.0093(11)
F24 0.0504(15) 0.0393(14) 0.0423(15) 0.0063(12) -0.0042(12) -0.0087(12)
F25 0.0709(18) 0.0508(16) 0.0330(14) -0.0097(12) 0.0236(13) -0.0170(14)
F26 0.0671(18) 0.0408(15) 0.0525(17) 0.0014(13) 0.0331(14) -0.0199(13)
F27 0.0404(14) 0.0447(15) 0.0551(17) -0.0039(13) 0.0222(12) -0.0016(12)
O4 0.0177(11) 0.0306(14) 0.0298(14) 0.0013(11) 0.0035(10) 0.0055(10)
C13 0.0191(16) 0.042(2) 0.027(2) -0.0052(17) 0.0031(14) 0.0062(15)
C14 0.0259(19) 0.054(3) 0.044(3) -0.008(2) 0.0090(18) 0.0053(19)
C15 0.0256(19) 0.044(2) 0.040(3) -0.0043(19) -0.0013(17) 0.0074(17)
C16 0.028(2) 0.046(3) 0.054(3) 0.006(2) 0.0143(19) 0.0011(18)
F28 0.0429(15) 0.082(2) 0.0330(15) 0.0090(14) 0.0121(11) 0.0083(14)
F29 0.0370(13) 0.0621(18) 0.0484(16) -0.0273(14) 0.0025(12) 0.0047(12)
F30 0.0364(14) 0.084(2) 0.0495(17) -0.0217(16) 0.0163(12) 0.0103(14)
F31 0.0451(15) 0.0335(14) 0.071(2) -0.0036(13) -0.0003(13) 0.0144(12)
F32 0.0217(11) 0.0634(18) 0.0672(19) -0.0065(15) -0.0031(11) 0.0110(12)
F33 0.0427(14) 0.0570(17) 0.0355(15) 0.0062(12) -0.0067(11) 0.0088(12)
F34 0.0387(14) 0.0656(19) 0.067(2) 0.0044(16) 0.0261(14) -0.0045(13)
F35 0.0431(14) 0.0395(15) 0.072(2) 0.0175(14) 0.0185(13) 0.0029(12)
F36 0.0404(14) 0.0488(16) 0.0529(17) -0.0137(13) 0.0061(12) -0.0100(12)
O1A 0.026(3) 0.029(4) 0.015(3) -0.004(3) -0.011(2) 0.012(3)
C1A 0.019(3) 0.025(5) 0.026(4) 0.000(3) 0.000(3) 0.002(4)
C2A 0.041(4) 0.026(3) 0.028(4) 0.002(3) 0.001(3) 0.011(3)
C3A 0.036(4) 0.035(4) 0.049(5) -0.002(3) 0.015(4) 0.005(3)
C4A 0.042(4) 0.043(4) 0.046(5) -0.005(4) 0.002(4) 0.008(4)
F1A 0.052(3) 0.038(2) 0.039(3) -0.0033(18) -0.001(2) -0.001(2)
F2A 0.051(3) 0.025(2) 0.074(4) 0.003(2) -0.007(2) 0.007(2)
F3A 0.048(3) 0.037(2) 0.041(3) 0.0037(19) -0.006(2) 0.0004(18)
F4A 0.019(2) 0.072(4) 0.065(4) -0.022(4) -0.001(2) 0.002(3)
F5A 0.042(3) 0.039(3) 0.068(5) -0.012(3) 0.025(4) 0.013(2)
F6A 0.045(4) 0.059(4) 0.044(5) 0.009(3) 0.016(3) -0.006(3)
F7A 0.064(3) 0.058(3) 0.040(3) 0.005(2) -0.004(2) 0.033(2)
F8A 0.097(6) 0.101(5) 0.056(4) 0.020(4) 0.052(4) 0.030(4)
F9A 0.064(4) 0.072(4) 0.030(3) -0.012(3) -0.014(2) 0.027(3)
O1C 0.047(8) 0.038(7) 0.060(13) 0.021(6) 0.018(7) 0.030(5)
C1C 0.031(7) 0.015(6) 0.022(5) 0.002(4) 0.002(4) -0.005(5)
C2C 0.029(6) 0.034(7) 0.101(13) -0.006(7) -0.015(7) 0.002(5)
C3C 0.038(6) 0.048(8) 0.049(8) -0.025(6) -0.009(6) 0.011(6)
C4C 0.031(6) 0.059(8) 0.039(7) -0.006(6) -0.002(5) 0.000(5)
F1C 0.052(3) 0.038(2) 0.039(3) -0.0033(18) -0.001(2) -0.001(2)
F2C 0.051(3) 0.025(2) 0.074(4) 0.003(2) -0.007(2) 0.007(2)
F3C 0.048(3) 0.037(2) 0.041(3) 0.0037(19) -0.006(2) 0.0004(18)
F4C 0.044(5) 0.080(8) 0.055(6) -0.042(5) -0.009(4) 0.012(4)
F5C 0.048(5) 0.077(9) 0.072(9) -0.032(6) 0.014(6) 0.014(6)
F6C 0.059(6) 0.081(9) 0.029(6) -0.002(5) 0.017(5) 0.019(6)
F7C 0.040(4) 0.054(5) 0.080(6) 0.013(4) -0.018(4) 0.019(3)
F8C 0.074(6) 0.072(6) 0.033(4) 0.003(4) -0.001(4) -0.007(5)
F9C 0.044(4) 0.052(5) 0.065(6) -0.013(5) 0.000(4) -0.017(4)
O2A 0.0310(13) 0.0352(15) 0.0260(14) 0.0005(11) 0.0142(11) 0.0000(11)
C5A 0.0314(19) 0.030(2) 0.027(2) -0.0048(16) 0.0132(15) -0.0005(15)
C6A 0.080(4) 0.061(3) 0.040(3) 0.013(2) 0.020(3) 0.036(3)
C7A 0.091(4) 0.046(3) 0.067(4) -0.027(3) 0.056(4) -0.032(3)
C8A 0.031(2) 0.038(2) 0.045(3) -0.0087(19) 0.0055(18) 0.0047(17)
F10A 0.216(5) 0.063(2) 0.067(2) 0.034(2) 0.055(3) 0.070(3)
F11A 0.062(2) 0.129(3) 0.0326(16) -0.0073(18) -0.0114(14) 0.050(2)
F12A 0.114(3) 0.089(3) 0.0288(16) 0.0070(16) 0.0256(17) 0.031(2)
F13A 0.119(3) 0.0501(19) 0.116(3) -0.045(2) 0.080(3) -0.045(2)
F14A 0.110(3) 0.066(2) 0.102(3) -0.027(2) 0.082(2) -0.042(2)
F15A 0.0366(16) 0.137(4) 0.090(3) -0.058(3) 0.0148(17) -0.024(2)
F16A 0.078(2) 0.065(2) 0.0541(19) 0.0011(16) -0.0095(16) 0.0373(17)
F17A 0.0432(14) 0.0344(13) 0.0594(18) -0.0163(12) 0.0081(12) -0.0074(11)
F18A 0.0410(14) 0.0568(18) 0.075(2) -0.0272(16) 0.0239(14) 0.0004(13)
O3A 0.028(3) 0.039(4) 0.0206(18) 0.0041(18) 0.006(2) -0.001(3)
C9A 0.031(3) 0.045(4) 0.022(2) 0.006(3) 0.004(2) 0.006(3)
C10A 0.072(6) 0.073(6) 0.022(3) 0.011(3) 0.022(4) 0.017(4)
C11A 0.048(3) 0.054(3) 0.031(2) -0.002(2) 0.005(2) 0.006(2)
C12A 0.043(3) 0.108(8) 0.027(4) 0.010(5) -0.006(3) 0.000(5)
F19A 0.100(4) 0.085(4) 0.064(3) 0.017(3) -0.016(3) 0.053(3)
F20A 0.085(4) 0.058(3) 0.054(3) -0.002(2) 0.009(3) 0.037(3)
F21A 0.094(4) 0.050(2) 0.051(2) 0.0158(19) 0.034(3) 0.003(3)
F22A 0.086(6) 0.088(6) 0.0195(19) 0.005(2) 0.006(3) 0.017(5)
F23A 0.079(7) 0.059(2) 0.049(2) -0.008(2) -0.006(5) 0.003(3)
F24A 0.054(3) 0.053(4) 0.047(2) -0.007(3) 0.021(2) 0.017(2)
F25A 0.047(2) 0.162(7) 0.044(3) -0.007(4) -0.0168(18) -0.008(4)
F26A 0.0345(19) 0.141(5) 0.047(2) 0.000(3) 0.0064(17) 0.029(3)
F27A 0.062(4) 0.093(5) 0.042(2) 0.000(3) -0.005(2) -0.031(3)
O3C 0.028(3) 0.039(4) 0.0206(18) 0.0041(18) 0.006(2) -0.001(3)
C9C 0.031(3) 0.045(4) 0.022(2) 0.006(3) 0.004(2) 0.006(3)
C10C 0.072(6) 0.073(6) 0.022(3) 0.011(3) 0.022(4) 0.017(4)
C11C 0.048(3) 0.054(3) 0.031(2) -0.002(2) 0.005(2) 0.006(2)
C12C 0.043(3) 0.108(8) 0.027(4) 0.010(5) -0.006(3) 0.000(5)
F19C 0.100(4) 0.085(4) 0.064(3) 0.017(3) -0.016(3) 0.053(3)
F20C 0.085(4) 0.058(3) 0.054(3) -0.002(2) 0.009(3) 0.037(3)
F21C 0.094(4) 0.050(2) 0.051(2) 0.0158(19) 0.034(3) 0.003(3)
F22C 0.086(6) 0.088(6) 0.0195(19) 0.005(2) 0.006(3) 0.017(5)
F23C 0.079(7) 0.059(2) 0.049(2) -0.008(2) -0.006(5) 0.003(3)
F24C 0.054(3) 0.053(4) 0.047(2) -0.007(3) 0.021(2) 0.017(2)
F25C 0.047(2) 0.162(7) 0.044(3) -0.007(4) -0.0168(18) -0.008(4)
F26C 0.0345(19) 0.141(5) 0.047(2) 0.000(3) 0.0064(17) 0.029(3)
F27C 0.062(4) 0.093(5) 0.042(2) 0.000(3) -0.005(2) -0.031(3)
O4A 0.022(4) 0.020(4) 0.021(6) 0.007(3) 0.002(3) 0.002(3)
C13A 0.025(4) 0.029(5) 0.055(7) 0.000(5) 0.016(5) 0.000(4)
C14A 0.038(5) 0.030(4) 0.083(8) -0.009(4) 0.022(5) -0.007(4)
C15A 0.050(8) 0.045(7) 0.060(10) 0.009(6) 0.010(7) 0.003(6)
C16A 0.043(4) 0.047(5) 0.061(6) -0.011(4) -0.003(4) -0.007(3)
F28A 0.058(4) 0.030(3) 0.126(7) -0.014(4) 0.041(4) -0.015(3)
F29A 0.067(7) 0.046(5) 0.100(10) -0.036(6) 0.045(6) -0.014(4)
F30A 0.043(6) 0.031(3) 0.114(8) 0.008(4) 0.028(5) 0.008(5)
F31A 0.075(4) 0.065(4) 0.077(4) 0.030(3) 0.032(3) -0.002(3)
F32A 0.041(4) 0.058(5) 0.102(7) -0.005(4) 0.036(4) -0.013(3)
F33A 0.044(4) 0.050(4) 0.048(4) -0.004(3) 0.017(3) 0.001(3)
F34A 0.025(2) 0.060(4) 0.083(5) -0.018(3) -0.003(2) 0.003(2)
F35A 0.053(4) 0.065(5) 0.041(5) -0.004(3) -0.005(3) -0.002(3)
F36A 0.047(3) 0.066(5) 0.101(6) -0.031(4) -0.008(4) -0.017(3)
O4C 0.033(5) 0.018(5) 0.032(9) 0.005(4) 0.002(5) 0.003(4)
C13C 0.032(6) 0.029(6) 0.035(6) 0.005(5) 0.010(5) -0.003(4)
C14C 0.041(6) 0.035(5) 0.045(6) 0.009(4) 0.019(5) 0.002(5)
C15C 0.049(10) 0.031(7) 0.115(19) -0.017(9) 0.055(11) -0.016(7)
C16C 0.043(4) 0.047(5) 0.061(6) -0.011(4) -0.003(4) -0.007(3)
F28C 0.083(6) 0.027(3) 0.071(5) 0.007(3) 0.031(4) -0.004(3)
F29C 0.049(7) 0.042(4) 0.073(5) 0.007(4) 0.037(5) 0.014(6)
F30C 0.107(6) 0.055(4) 0.043(4) 0.019(3) 0.014(4) 0.005(4)
F31C 0.066(6) 0.080(6) 0.060(6) -0.024(5) 0.039(4) -0.010(5)
F32C 0.055(6) 0.055(5) 0.083(7) 0.008(4) 0.033(5) -0.019(4)
F33C 0.040(4) 0.059(5) 0.150(10) -0.011(5) 0.031(5) 0.007(3)
F34C 0.058(5) 0.064(5) 0.085(6) -0.005(5) -0.012(4) -0.025(4)
F35C 0.088(8) 0.069(6) 0.047(7) 0.020(5) -0.022(6) -0.013(6)
F36C 0.089(11) 0.069(10) 0.028(5) -0.012(4) 0.013(5) -0.030(7)
C101 0.034(2) 0.057(3) 0.064(3) 0.001(3) 0.021(2) 0.010(2)
O102 0.0295(14) 0.0422(17) 0.0403(17) -0.0029(14) 0.0010(12) 0.0102(12)
C103 0.033(2) 0.047(3) 0.067(3) 0.010(2) 0.005(2) 0.015(2)
C104 0.042(2) 0.047(3) 0.051(3) 0.002(2) -0.015(2) 0.019(2)
O105 0.0322(14) 0.0415(17) 0.0383(17) 0.0130(13) -0.0017(12) 0.0032(12)
C106 0.060(3) 0.042(3) 0.033(2) 0.006(2) -0.008(2) 0.016(2)
C107 0.047(2) 0.044(3) 0.038(3) 0.019(2) 0.005(2) -0.001(2)
O108 0.0369(14) 0.0341(15) 0.0227(14) 0.0052(11) 0.0030(11) 0.0061(12)
C109 0.032(2) 0.056(3) 0.033(2) 0.007(2) 0.0130(17) -0.0013(19)
C110 0.035(2) 0.046(2) 0.033(2) 0.0003(19) 0.0114(17) 0.0125(18)
O111 0.0313(14) 0.0384(16) 0.0284(15) 0.0071(12) 0.0080(11) 0.0095(12)
C112 0.0270(18) 0.033(2) 0.033(2) 0.0023(17) 0.0007(16) 0.0089(15)
C113 0.037(2) 0.042(2) 0.033(2) 0.0081(19) 0.0000(17) 0.0119(18)
O114 0.0309(13) 0.0346(15) 0.0214(13) 0.0022(11) 0.0035(10) 0.0025(11)
C115 0.052(3) 0.036(2) 0.027(2) 0.0052(17) 0.0114(18) 0.0044(19)
C116 0.047(2) 0.046(3) 0.026(2) 0.0025(18) 0.0113(18) -0.004(2)
O117 0.0342(15) 0.0391(17) 0.0485(19) 0.0104(14) 0.0204(13) 0.0031(13)
C118 0.032(2) 0.065(3) 0.040(3) -0.002(2) 0.0155(19) 0.003(2)
C201 0.056(3) 0.026(2) 0.031(3) 0.006(2) 0.007(3) 0.009(2)
O202 0.0385(18) 0.0287(17) 0.0294(18) 0.0023(14) 0.0103(14) -0.0041(15)
C203 0.049(3) 0.027(2) 0.039(3) -0.008(2) 0.020(3) -0.010(2)
C204 0.046(3) 0.031(3) 0.047(3) -0.011(2) 0.016(3) -0.010(2)
O205 0.0312(17) 0.039(2) 0.036(2) -0.0156(16) 0.0052(15) -0.0073(15)
C206 0.030(3) 0.053(4) 0.040(3) -0.010(3) 0.006(2) -0.007(3)
C207 0.023(2) 0.060(4) 0.051(4) -0.006(3) 0.000(2) 0.003(2)
O208 0.0274(17) 0.045(2) 0.038(2) -0.0034(16) 0.0025(14) 0.0079(15)
C209 0.043(3) 0.043(3) 0.038(3) -0.002(2) -0.001(2) 0.016(3)
C210 0.056(3) 0.036(3) 0.031(3) 0.003(2) 0.004(2) 0.015(3)
O211 0.0417(19) 0.0302(18) 0.0311(19) 0.0033(15) 0.0097(14) -0.0031(15)
C212 0.052(3) 0.033(3) 0.041(3) -0.001(2) 0.018(3) -0.007(2)
C213 0.041(3) 0.035(3) 0.056(4) -0.004(3) 0.012(3) -0.013(3)
O214 0.0351(18) 0.0330(19) 0.0325(19) -0.0012(15) 0.0027(15) -0.0100(15)
C215 0.029(2) 0.050(3) 0.038(3) -0.002(3) 0.001(2) -0.013(2)
C216 0.022(2) 0.053(3) 0.035(3) 0.004(2) -0.0027(19) -0.005(2)
O217 0.0310(17) 0.0364(19) 0.0346(19) 0.0022(15) 0.0051(15) 0.0035(14)
C218 0.041(3) 0.045(3) 0.028(3) 0.007(2) 0.003(2) 0.007(2)
C401 0.056(3) 0.026(2) 0.031(3) 0.006(2) 0.007(3) 0.009(2)
O402 0.0385(18) 0.0287(17) 0.0294(18) 0.0023(14) 0.0103(14) -0.0041(15)
C403 0.049(3) 0.027(2) 0.039(3) -0.008(2) 0.020(3) -0.010(2)
C404 0.046(3) 0.031(3) 0.047(3) -0.011(2) 0.016(3) -0.010(2)
O405 0.0312(17) 0.039(2) 0.036(2) -0.0156(16) 0.0052(15) -0.0073(15)
C406 0.030(3) 0.053(4) 0.040(3) -0.010(3) 0.006(2) -0.007(3)
C407 0.023(2) 0.060(4) 0.051(4) -0.006(3) 0.000(2) 0.003(2)
O408 0.0274(17) 0.045(2) 0.038(2) -0.0034(16) 0.0025(14) 0.0079(15)
C409 0.043(3) 0.043(3) 0.038(3) -0.002(2) -0.001(2) 0.016(3)
C410 0.056(3) 0.036(3) 0.031(3) 0.003(2) 0.004(2) 0.015(3)
O411 0.0417(19) 0.0302(18) 0.0311(19) 0.0033(15) 0.0097(14) -0.0031(15)
C412 0.052(3) 0.033(3) 0.041(3) -0.001(2) 0.018(3) -0.007(2)
C413 0.041(3) 0.035(3) 0.056(4) -0.004(3) 0.012(3) -0.013(3)
O414 0.0351(18) 0.0330(19) 0.0325(19) -0.0012(15) 0.0027(15) -0.0100(15)
C415 0.029(2) 0.050(3) 0.038(3) -0.002(3) 0.001(2) -0.013(2)
C416 0.022(2) 0.053(3) 0.035(3) 0.004(2) -0.0027(19) -0.005(2)
O417 0.0310(17) 0.0364(19) 0.0346(19) 0.0022(15) 0.0051(15) 0.0035(14)
C418 0.041(3) 0.045(3) 0.028(3) 0.007(2) 0.003(2) 0.007(2)
F901 0.075(3) 0.062(3) 0.054(2) 0.012(2) -0.016(2) -0.015(2)
C901 0.025(3) 0.035(3) 0.029(3) -0.004(2) -0.005(2) -0.005(3)
C902 0.017(3) 0.033(3) 0.051(5) -0.004(3) 0.001(2) -0.003(2)
C903 0.031(3) 0.034(4) 0.050(5) 0.000(4) 0.014(3) -0.011(2)
C904 0.048(5) 0.029(3) 0.044(4) 0.005(3) 0.008(3) -0.005(3)
C905 0.041(3) 0.024(3) 0.041(5) -0.008(3) 0.000(3) 0.003(2)
C906 0.024(3) 0.039(4) 0.028(3) -0.006(2) 0.002(2) 0.000(3)
F971 0.075(3) 0.062(3) 0.054(2) 0.012(2) -0.016(2) -0.015(2)
C971 0.025(3) 0.035(3) 0.029(3) -0.004(2) -0.005(2) -0.005(3)
C972 0.017(3) 0.033(3) 0.051(5) -0.004(3) 0.001(2) -0.003(2)
C973 0.031(3) 0.034(4) 0.050(5) 0.000(4) 0.014(3) -0.011(2)
C974 0.048(5) 0.029(3) 0.044(4) 0.005(3) 0.008(3) -0.005(3)
C975 0.041(3) 0.024(3) 0.041(5) -0.008(3) 0.000(3) 0.003(2)
C976 0.024(3) 0.039(4) 0.028(3) -0.006(2) 0.002(2) 0.000(3)
F911 0.0340(17) 0.088(3) 0.059(2) 0.015(2) -0.0007(16) 0.0079(18)
C911 0.027(2) 0.032(3) 0.046(4) 0.005(3) 0.001(2) 0.001(2)
C912 0.040(3) 0.037(4) 0.042(4) -0.001(3) 0.013(3) 0.001(3)
C913 0.051(3) 0.037(4) 0.026(3) -0.001(2) -0.008(3) 0.004(3)
C914 0.029(3) 0.033(3) 0.058(4) -0.017(3) -0.011(3) 0.003(2)
C915 0.035(3) 0.035(3) 0.055(4) -0.008(3) 0.011(3) -0.006(2)
C916 0.041(3) 0.029(3) 0.036(3) 0.002(2) 0.005(2) -0.002(2)
F961 0.0340(17) 0.088(3) 0.059(2) 0.015(2) -0.0007(16) 0.0079(18)
C961 0.027(2) 0.032(3) 0.046(4) 0.005(3) 0.001(2) 0.001(2)
C962 0.040(3) 0.037(4) 0.042(4) -0.001(3) 0.013(3) 0.001(3)
C963 0.051(3) 0.037(4) 0.026(3) -0.001(2) -0.008(3) 0.004(3)
C964 0.029(3) 0.033(3) 0.058(4) -0.017(3) -0.011(3) 0.003(2)
C965 0.035(3) 0.035(3) 0.055(4) -0.008(3) 0.011(3) -0.006(2)
C966 0.041(3) 0.029(3) 0.036(3) 0.002(2) 0.005(2) -0.002(2)
F921 0.053(2) 0.132(4) 0.052(2) 0.000(3) 0.0020(19) -0.034(3)
C921 0.026(3) 0.111(7) 0.034(4) -0.011(4) 0.013(3) -0.025(4)
C922 0.037(3) 0.092(6) 0.031(3) 0.004(3) 0.009(3) 0.033(4)
C923 0.072(5) 0.032(3) 0.064(5) -0.016(3) 0.014(4) 0.010(3)
C924 0.063(4) 0.036(4) 0.035(4) -0.018(3) 0.001(3) -0.009(3)
C925 0.047(3) 0.043(4) 0.014(3) -0.005(2) -0.009(2) -0.011(3)
C926 0.036(3) 0.042(3) 0.021(3) -0.004(2) 0.001(2) -0.013(2)
F981 0.053(2) 0.132(4) 0.052(2) 0.000(3) 0.0020(19) -0.034(3)
C981 0.026(3) 0.111(7) 0.034(4) -0.011(4) 0.013(3) -0.025(4)
C982 0.037(3) 0.092(6) 0.031(3) 0.004(3) 0.009(3) 0.033(4)
C983 0.072(5) 0.032(3) 0.064(5) -0.016(3) 0.014(4) 0.010(3)
C984 0.063(4) 0.036(4) 0.035(4) -0.018(3) 0.001(3) -0.009(3)
C985 0.047(3) 0.043(4) 0.014(3) -0.005(2) -0.009(2) -0.011(3)
C986 0.036(3) 0.042(3) 0.021(3) -0.004(2) 0.001(2) -0.013(2)
F931 0.207(5) 0.062(3) 0.083(3) -0.003(2) 0.031(3) 0.031(3)
C931 0.111(6) 0.030(3) 0.036(4) -0.009(2) 0.026(4) 0.005(3)
C932 0.059(4) 0.077(6) 0.045(4) -0.025(4) 0.027(3) 0.002(4)
C933 0.101(6) 0.055(4) 0.045(4) -0.017(3) 0.046(4) -0.037(5)
C934 0.127(8) 0.054(5) 0.030(3) 0.006(3) 0.016(4) 0.001(4)
C935 0.064(4) 0.114(7) 0.034(4) -0.010(5) 0.000(3) 0.002(5)
C936 0.076(5) 0.072(5) 0.038(4) -0.018(4) 0.019(4) -0.041(4)
F951 0.207(5) 0.062(3) 0.083(3) -0.003(2) 0.031(3) 0.031(3)
C951 0.111(6) 0.030(3) 0.036(4) -0.009(2) 0.026(4) 0.005(3)
C952 0.059(4) 0.077(6) 0.045(4) -0.025(4) 0.027(3) 0.002(4)
C953 0.101(6) 0.055(4) 0.045(4) -0.017(3) 0.046(4) -0.037(5)
C954 0.127(8) 0.054(5) 0.030(3) 0.006(3) 0.016(4) 0.001(4)
C955 0.064(4) 0.114(7) 0.034(4) -0.010(5) 0.000(3) 0.002(5)
C956 0.076(5) 0.072(5) 0.038(4) -0.018(4) 0.019(4) -0.041(4)
C942 0.045(3) 0.048(3) 0.062(3) -0.006(3) 0.010(2) 0.002(2)
C943 0.053(3) 0.040(3) 0.054(3) -0.002(2) -0.009(2) 0.009(2)
C944 0.069(3) 0.038(3) 0.043(3) -0.003(2) 0.007(2) -0.006(2)
F941 0.089(5) 0.079(5) 0.075(5) 0.013(4) 0.037(4) -0.010(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_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O2B 1.689(17) . ?
Al1 O1B 1.69(3) . ?
Al1 O4 1.720(2) . ?
Al1 O3 1.729(3) . ?
Al1 O2 1.739(13) . ?
Al1 O1 1.752(10) . ?
Al1A O1C 1.606(15) . ?
Al1A O4A 1.694(13) . ?
Al1A O3A 1.72(2) . ?
Al1A O2A 1.721(3) . ?
Al1A O3C 1.726(11) . ?
Al1A O4C 1.758(14) . ?
Al1A O1A 1.790(9) . ?
O1 C1 1.350(7) . ?
C1 C2 1.538(8) . ?
C1 C4 1.548(7) . ?
C1 C3 1.566(7) . ?
C2 F3 1.321(7) . ?
C2 F1 1.341(7) . ?
C2 F2 1.351(6) . ?
C3 F4 1.309(7) . ?
C3 F6 1.339(7) . ?
C3 F5 1.348(7) . ?
C4 F7 1.295(7) . ?
C4 F8 1.331(7) . ?
C4 F9 1.342(8) . ?
O1B C1B 1.353(12) . ?
C1B C4B 1.543(12) . ?
C1B C3B 1.547(12) . ?
C1B C2B 1.560(12) . ?
C2B F1B 1.304(12) . ?
C2B F2B 1.331(11) . ?
C2B F3B 1.339(12) . ?
C3B F6B 1.327(12) . ?
C3B F5B 1.347(12) . ?
C3B F4B 1.349(12) . ?
C4B F9B 1.333(13) . ?
C4B F7B 1.345(12) . ?
C4B F8B 1.367(12) . ?
O2 C5 1.341(9) . ?
C5 C8 1.552(9) . ?
C5 C6 1.554(9) . ?
C5 C7 1.566(9) . ?
C6 F12 1.316(11) . ?
C6 F10 1.332(7) . ?
C6 F11 1.338(9) . ?
C7 F15 1.316(11) . ?
C7 F14 1.338(9) . ?
C7 F13 1.348(8) . ?
C8 F16 1.313(8) . ?
C8 F18 1.333(10) . ?
C8 F17 1.338(8) . ?
O2B C5B 1.346(11) . ?
C5B C8B 1.553(10) . ?
C5B C6B 1.554(10) . ?
C5B C7B 1.566(11) . ?
C6B F12B 1.321(12) . ?
C6B F11B 1.326(11) . ?
C6B F10B 1.338(9) . ?
C7B F15B 1.319(10) . ?
C7B F14B 1.332(12) . ?
C7B F13B 1.343(10) . ?
C8B F16B 1.317(10) . ?
C8B F18B 1.326(10) . ?
C8B F17B 1.345(12) . ?
O3 C9 1.348(4) . ?
C9 C12 1.552(5) . ?
C9 C10 1.559(5) . ?
C9 C11 1.563(5) . ?
C10 F21 1.322(4) . ?
C10 F20 1.322(5) . ?
C10 F19 1.342(4) . ?
C11 F24 1.328(5) . ?
C11 F22 1.334(4) . ?
C11 F23 1.342(5) . ?
C12 F27 1.320(5) . ?
C12 F25 1.333(5) . ?
C12 F26 1.348(5) . ?
O4 C13 1.358(4) . ?
C13 C14 1.543(5) . ?
C13 C15 1.546(5) . ?
C13 C16 1.572(6) . ?
C14 F28 1.323(5) . ?
C14 F29 1.332(5) . ?
C14 F30 1.340(4) . ?
C15 F33 1.317(5) . ?
C15 F31 1.332(5) . ?
C15 F32 1.342(4) . ?
C16 F36 1.314(5) . ?
C16 F35 1.334(5) . ?
C16 F34 1.336(4) . ?
O1A C1A 1.363(9) . ?
C1A C2A 1.541(9) . ?
C1A C3A 1.554(8) . ?
C1A C4A 1.579(9) . ?
C2A F3A 1.288(7) . ?
C2A F1A 1.329(8) . ?
C2A F2A 1.336(7) . ?
C3A F6A 1.321(8) . ?
C3A F4A 1.339(8) . ?
C3A F5A 1.342(8) . ?
C4A F9A 1.319(8) . ?
C4A F7A 1.329(7) . ?
C4A F8A 1.332(9) . ?
O1C C1C 1.360(11) . ?
C1C C3C 1.550(11) . ?
C1C C2C 1.553(10) . ?
C1C C4C 1.565(11) . ?
C2C F3C 1.330(11) . ?
C2C F2C 1.334(10) . ?
C2C F1C 1.348(10) . ?
C3C F6C 1.313(12) . ?
C3C F4C 1.332(10) . ?
C3C F5C 1.358(11) . ?
C4C F8C 1.315(10) . ?
C4C F7C 1.330(10) . ?
C4C F9C 1.336(11) . ?
O2A C5A 1.343(4) . ?
C5A C8A 1.535(5) . ?
C5A C6A 1.545(6) . ?
C5A C7A 1.567(6) . ?
C6A F11A 1.323(7) . ?
C6A F12A 1.323(5) . ?
C6A F10A 1.343(6) . ?
C7A F15A 1.322(7) . ?
C7A F13A 1.324(6) . ?
C7A F14A 1.332(5) . ?
C8A F16A 1.316(5) . ?
C8A F18A 1.332(5) . ?
C8A F17A 1.338(5) . ?
O3A C9A 1.355(12) . ?
C9A C10A 1.540(12) . ?
C9A C12A 1.540(12) . ?
C9A C11A 1.551(12) . ?
C10A F20A 1.324(11) . ?
C10A F21A 1.337(11) . ?
C10A F19A 1.342(12) . ?
C11A F24A 1.309(13) . ?
C11A F23A 1.336(13) . ?
C11A F22A 1.337(13) . ?
C12A F25A 1.299(12) . ?
C12A F27A 1.335(13) . ?
C12A F26A 1.345(12) . ?
O3C C9C 1.358(7) . ?
C9C C12C 1.534(8) . ?
C9C C11C 1.552(8) . ?
C9C C10C 1.554(9) . ?
C10C F19C 1.301(8) . ?
C10C F20C 1.336(8) . ?
C10C F21C 1.353(9) . ?
C11C F24C 1.318(8) . ?
C11C F22C 1.346(8) . ?
C11C F23C 1.349(9) . ?
C12C F25C 1.324(7) . ?
C12C F27C 1.326(9) . ?
C12C F26C 1.364(9) . ?
O4A C13A 1.347(10) . ?
C13A C14A 1.547(10) . ?
C13A C15A 1.551(10) . ?
C13A C16A 1.552(11) . ?
C14A F30A 1.326(11) . ?
C14A F29A 1.326(11) . ?
C14A F28A 1.338(8) . ?
C15A F31A 1.326(11) . ?
C15A F33A 1.338(11) . ?
C15A F32A 1.346(11) . ?
C16A F34A 1.328(10) . ?
C16A F35A 1.346(10) . ?
C16A F36A 1.347(10) . ?
O4C C13C 1.354(11) . ?
C13C C15C 1.539(11) . ?
C13C C14C 1.540(10) . ?
C13C C16C 1.544(10) . ?
C14C F29C 1.321(9) . ?
C14C F30C 1.328(9) . ?
C14C F28C 1.330(10) . ?
C15C F31C 1.331(12) . ?
C15C F33C 1.335(12) . ?
C15C F32C 1.337(11) . ?
C16C F35C 1.324(10) . ?
C16C F36C 1.329(11) . ?
C16C F34C 1.345(9) . ?
C101 O102 1.424(6) . ?
C101 C118 1.465(7) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
O102 C103 1.407(5) . ?
C103 C104 1.453(7) . ?
C103 H10C 0.9900 . ?
C103 H10D 0.9900 . ?
C104 O105 1.417(5) . ?
C104 H10E 0.9900 . ?
C104 H10F 0.9900 . ?
O105 C106 1.392(5) . ?
C106 C107 1.476(6) . ?
C106 H10G 0.9900 . ?
C106 H10H 0.9900 . ?
C107 O108 1.411(5) . ?
C107 H10I 0.9900 . ?
C107 H10J 0.9900 . ?
O108 C109 1.399(5) . ?
C109 C110 1.459(6) . ?
C109 H10K 0.9900 . ?
C109 H10L 0.9900 . ?
C110 O111 1.399(5) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
O111 C112 1.398(5) . ?
C112 C113 1.484(6) . ?
C112 H11C 0.9900 . ?
C112 H11D 0.9900 . ?
C113 O114 1.407(5) . ?
C113 H11E 0.9900 . ?
C113 H11F 0.9900 . ?
O114 C115 1.412(5) . ?
C115 C116 1.471(6) . ?
C115 H11G 0.9900 . ?
C115 H11H 0.9900 . ?
C116 O117 1.409(5) . ?
C116 H11I 0.9900 . ?
C116 H11J 0.9900 . ?
O117 C118 1.409(5) . ?
C118 H11K 0.9900 . ?
C118 H11L 0.9900 . ?
C201 O202 1.412(6) . ?
C201 C218 1.490(8) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
O202 C203 1.417(6) . ?
C203 C204 1.481(8) . ?
C203 H20C 0.9900 . ?
C203 H20D 0.9900 . ?
C204 O205 1.430(6) . ?
C204 H20E 0.9900 . ?
C204 H20F 0.9900 . ?
O205 C206 1.407(7) . ?
C206 C207 1.474(8) . ?
C206 H20G 0.9900 . ?
C206 H20H 0.9900 . ?
C207 O208 1.425(6) . ?
C207 H20I 0.9900 . ?
C207 H20J 0.9900 . ?
O208 C209 1.427(6) . ?
C209 C210 1.483(8) . ?
C209 H20K 0.9900 . ?
C209 H20L 0.9900 . ?
C210 O211 1.420(7) . ?
C210 H21A 0.9900 . ?
C210 H21B 0.9900 . ?
O211 C212 1.419(6) . ?
C212 C213 1.486(11) . ?
C212 H21C 0.9900 . ?
C212 H21D 0.9900 . ?
C213 O214 1.403(10) . ?
C213 H21E 0.9900 . ?
C213 H21F 0.9900 . ?
O214 C215 1.424(6) . ?
C215 C216 1.480(8) . ?
C215 H21G 0.9900 . ?
C215 H21H 0.9900 . ?
C216 O217 1.433(6) . ?
C216 H21I 0.9900 . ?
C216 H21J 0.9900 . ?
O217 C218 1.413(6) . ?
C218 H21K 0.9900 . ?
C218 H21L 0.9900 . ?
C401 O402 1.405(15) . ?
C401 C418 1.468(16) . ?
C401 H40A 0.9900 . ?
C401 H40B 0.9900 . ?
O402 C403 1.410(15) . ?
C403 C404 1.449(16) . ?
C403 H40C 0.9900 . ?
C403 H40D 0.9900 . ?
C404 O405 1.426(15) . ?
C404 H40E 0.9900 . ?
C404 H40F 0.9900 . ?
O405 C406 1.406(15) . ?
C406 C407 1.476(16) . ?
C406 H40G 0.9900 . ?
C406 H40H 0.9900 . ?
C407 O408 1.423(14) . ?
C407 H40I 0.9900 . ?
C407 H40J 0.9900 . ?
O408 C409 1.416(15) . ?
C409 C410 1.471(16) . ?
C409 H40K 0.9900 . ?
C409 H40L 0.9900 . ?
C410 O411 1.407(15) . ?
C410 H41A 0.9900 . ?
C410 H41B 0.9900 . ?
O411 C412 1.407(17) . ?
C412 C413 1.476(18) . ?
C412 H41C 0.9900 . ?
C412 H41D 0.9900 . ?
C413 O414 1.396(15) . ?
C413 H41E 0.9900 . ?
C413 H41F 0.9900 . ?
O414 C415 1.423(15) . ?
C415 C416 1.475(16) . ?
C415 H41G 0.9900 . ?
C415 H41H 0.9900 . ?
C416 O417 1.419(14) . ?
C416 H41I 0.9900 . ?
C416 H41J 0.9900 . ?
O417 C418 1.411(15) . ?
C418 H41K 0.9900 . ?
C418 H41L 0.9900 . ?
F901 C901 1.303(6) . ?
C901 C902 1.3900 . ?
C901 C906 1.3900 . ?
C902 C903 1.3900 . ?
C902 H902 0.9500 . ?
C903 C904 1.3900 . ?
C903 H903 0.9500 . ?
C904 C905 1.3900 . ?
C904 H904 0.9500 . ?
C905 C906 1.3900 . ?
C905 H905 0.9500 . ?
C906 H906 0.9500 . ?
F971 C971 1.34(2) . ?
C971 C972 1.3900 . ?
C971 C976 1.3900 . ?
C972 C973 1.3900 . ?
C972 H972 0.9500 . ?
C973 C974 1.3900 . ?
C973 H973 0.9500 . ?
C974 C975 1.3900 . ?
C974 H974 0.9500 . ?
C975 C976 1.3900 . ?
C975 H975 0.9500 . ?
C976 H976 0.9500 . ?
F911 C911 1.313(6) . ?
C911 C912 1.3900 . ?
C911 C916 1.3900 . ?
C912 C913 1.3900 . ?
C912 H912 0.9500 . ?
C913 C914 1.3900 . ?
C913 H913 0.9500 . ?
C914 C915 1.3900 . ?
C914 H914 0.9500 . ?
C915 C916 1.3900 . ?
C915 H915 0.9500 . ?
C916 H916 0.9500 . ?
F961 C961 1.32(2) . ?
C961 C962 1.3900 . ?
C961 C966 1.3900 . ?
C962 C963 1.3900 . ?
C962 H962 0.9500 . ?
C963 C964 1.3900 . ?
C963 H963 0.9500 . ?
C964 C965 1.3900 . ?
C964 H964 0.9500 . ?
C965 C966 1.3900 . ?
C965 H965 0.9500 . ?
C966 H966 0.9500 . ?
F921 C921 1.248(7) . ?
C921 C922 1.3900 . ?
C921 C926 1.3900 . ?
C922 C923 1.3900 . ?
C922 H922 0.9500 . ?
C923 C924 1.3900 . ?
C923 H923 0.9500 . ?
C924 C925 1.3900 . ?
C924 H924 0.9500 . ?
C925 C926 1.3900 . ?
C925 H925 0.9500 . ?
C926 H926 0.9500 . ?
F981 C981 1.41(3) . ?
C981 C982 1.3900 . ?
C981 C986 1.3900 . ?
C982 C983 1.3900 . ?
C982 H982 0.9500 . ?
C983 C984 1.3900 . ?
C983 H983 0.9500 . ?
C984 C985 1.3900 . ?
C984 H984 0.9500 . ?
C985 C986 1.3900 . ?
C985 H985 0.9500 . ?
C986 H986 0.9500 . ?
F931 C931 1.310(6) . ?
C931 C932 1.3900 . ?
C931 C936 1.3900 . ?
C932 C933 1.3900 . ?
C932 H932 0.9500 . ?
C933 C934 1.3900 . ?
C933 H933 0.9500 . ?
C934 C935 1.3900 . ?
C934 H934 0.9500 . ?
C935 C936 1.3900 . ?
C935 H935 0.9500 . ?
C936 H936 0.9500 . ?
F951 C951 1.46(4) . ?
C951 C952 1.3900 . ?
C951 C956 1.3900 . ?
C952 C953 1.3900 . ?
C952 H952 0.9500 . ?
C953 C954 1.3900 . ?
C953 H953 0.9500 . ?
C954 C955 1.3900 . ?
C954 H954 0.9500 . ?
C955 C956 1.3900 . ?
C955 H955 0.9500 . ?
C956 H956 0.9500 . ?
C942 C944 1.366(8) 3_655 ?
C942 C943 1.368(8) . ?
C942 H942 0.9500 . ?
C943 C944 1.378(8) . ?
C943 H943 0.9500 . ?
C944 F941 1.273(8) . ?
C944 C942 1.366(8) 3_655 ?
C944 H944 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
O2B Al1 O1B 107.9(15) . . ?
O2B Al1 O4 111.5(9) . . ?
O1B Al1 O4 115.8(14) . . ?
O2B Al1 O3 110.5(10) . . ?
O1B Al1 O3 103.0(12) . . ?
O4 Al1 O3 107.82(13) . . ?
O2B Al1 O2 7.3(15) . . ?
O1B Al1 O2 110.2(14) . . ?
O4 Al1 O2 104.6(6) . . ?
O3 Al1 O2 115.9(7) . . ?
O2B Al1 O1 107.1(11) . . ?
O1B Al1 O1 3.9(17) . . ?
O4 Al1 O1 113.1(5) . . ?
O3 Al1 O1 106.8(4) . . ?
O2 Al1 O1 108.9(8) . . ?
O1C Al1A O4A 102.1(9) . . ?
O1C Al1A O3A 103.5(13) . . ?
O4A Al1A O3A 125.5(11) . . ?
O1C Al1A O2A 118.3(9) . . ?
O4A Al1A O2A 107.4(6) . . ?
O3A Al1A O2A 101.3(9) . . ?
O1C Al1A O3C 101.4(9) . . ?
O4A Al1A O3C 117.9(6) . . ?
O3A Al1A O3C 9.3(12) . . ?
O2A Al1A O3C 109.9(3) . . ?
O1C Al1A O4C 110.8(9) . . ?
O4A Al1A O4C 12.6(8) . . ?
O3A Al1A O4C 113.4(11) . . ?
O2A Al1A O4C 109.2(7) . . ?
O3C Al1A O4C 106.3(7) . . ?
O1C Al1A O1A 8.3(13) . . ?
O4A Al1A O1A 104.1(5) . . ?
O3A Al1A O1A 108.0(11) . . ?
O2A Al1A O1A 110.2(5) . . ?
O3C Al1A O1A 107.1(6) . . ?
O4C Al1A O1A 114.0(6) . . ?
C1 O1 Al1 143.9(10) . . ?
O1 C1 C2 112.3(8) . . ?
O1 C1 C4 107.1(7) . . ?
C2 C1 C4 110.2(5) . . ?
O1 C1 C3 111.7(7) . . ?
C2 C1 C3 107.5(5) . . ?
C4 C1 C3 108.0(5) . . ?
F3 C2 F1 108.0(6) . . ?
F3 C2 F2 107.3(6) . . ?
F1 C2 F2 108.3(5) . . ?
F3 C2 C1 113.0(5) . . ?
F1 C2 C1 110.4(5) . . ?
F2 C2 C1 109.7(5) . . ?
F4 C3 F6 106.9(6) . . ?
F4 C3 F5 108.2(5) . . ?
F6 C3 F5 107.2(6) . . ?
F4 C3 C1 111.8(5) . . ?
F6 C3 C1 112.7(5) . . ?
F5 C3 C1 109.9(5) . . ?
F7 C4 F8 106.8(5) . . ?
F7 C4 F9 107.7(7) . . ?
F8 C4 F9 107.7(8) . . ?
F7 C4 C1 112.9(5) . . ?
F8 C4 C1 109.1(5) . . ?
F9 C4 C1 112.4(8) . . ?
C1B O1B Al1 151(3) . . ?
O1B C1B C4B 109.8(17) . . ?
O1B C1B C3B 110.3(18) . . ?
C4B C1B C3B 110.6(10) . . ?
O1B C1B C2B 110.0(18) . . ?
C4B C1B C2B 108.6(10) . . ?
C3B C1B C2B 107.4(9) . . ?
F1B C2B F2B 111.9(12) . . ?
F1B C2B F3B 108.1(14) . . ?
F2B C2B F3B 107.5(12) . . ?
F1B C2B C1B 110.6(12) . . ?
F2B C2B C1B 108.8(10) . . ?
F3B C2B C1B 109.9(12) . . ?
F6B C3B F5B 109.2(13) . . ?
F6B C3B F4B 105.0(12) . . ?
F5B C3B F4B 108.3(10) . . ?
F6B C3B C1B 114.5(13) . . ?
F5B C3B C1B 111.2(10) . . ?
F4B C3B C1B 108.3(10) . . ?
F9B C4B F7B 107.0(18) . . ?
F9B C4B F8B 105.0(18) . . ?
F7B C4B F8B 113.7(12) . . ?
F9B C4B C1B 112.4(18) . . ?
F7B C4B C1B 109.9(11) . . ?
F8B C4B C1B 108.8(10) . . ?
C5 O2 Al1 149.7(15) . . ?
O2 C5 C8 111.1(11) . . ?
O2 C5 C6 107.9(10) . . ?
C8 C5 C6 110.4(6) . . ?
O2 C5 C7 111.8(10) . . ?
C8 C5 C7 107.2(6) . . ?
C6 C5 C7 108.4(6) . . ?
F12 C6 F10 108.0(8) . . ?
F12 C6 F11 108.1(10) . . ?
F10 C6 F11 107.3(7) . . ?
F12 C6 C5 111.2(10) . . ?
F10 C6 C5 110.6(6) . . ?
F11 C6 C5 111.5(8) . . ?
F15 C7 F14 106.3(10) . . ?
F15 C7 F13 108.3(10) . . ?
F14 C7 F13 108.0(6) . . ?
F15 C7 C5 113.9(10) . . ?
F14 C7 C5 110.2(6) . . ?
F13 C7 C5 110.0(6) . . ?
F16 C8 F18 107.2(8) . . ?
F16 C8 F17 106.6(6) . . ?
F18 C8 F17 108.0(8) . . ?
F16 C8 C5 112.1(6) . . ?
F18 C8 C5 113.4(9) . . ?
F17 C8 C5 109.3(6) . . ?
C5B O2B Al1 155(2) . . ?
O2B C5B C8B 111.1(14) . . ?
O2B C5B C6B 109.9(14) . . ?
C8B C5B C6B 110.0(8) . . ?
O2B C5B C7B 109.1(13) . . ?
C8B C5B C7B 108.3(8) . . ?
C6B C5B C7B 108.3(8) . . ?
F12B C6B F11B 108.8(12) . . ?
F12B C6B F10B 106.8(11) . . ?
F11B C6B F10B 107.5(8) . . ?
F12B C6B C5B 110.5(11) . . ?
F11B C6B C5B 112.7(11) . . ?
F10B C6B C5B 110.2(7) . . ?
F15B C7B F14B 112.3(13) . . ?
F15B C7B F13B 106.8(9) . . ?
F14B C7B F13B 110.1(13) . . ?
F15B C7B C5B 109.6(7) . . ?
F14B C7B C5B 110.2(13) . . ?
F13B C7B C5B 107.7(8) . . ?
F16B C8B F18B 108.2(9) . . ?
F16B C8B F17B 109.3(12) . . ?
F18B C8B F17B 104.6(11) . . ?
F16B C8B C5B 111.2(8) . . ?
F18B C8B C5B 111.8(8) . . ?
F17B C8B C5B 111.5(11) . . ?
C9 O3 Al1 146.6(2) . . ?
O3 C9 C12 108.3(3) . . ?
O3 C9 C10 110.3(3) . . ?
C12 C9 C10 109.2(3) . . ?
O3 C9 C11 110.3(3) . . ?
C12 C9 C11 109.2(3) . . ?
C10 C9 C11 109.5(3) . . ?
F21 C10 F20 107.6(3) . . ?
F21 C10 F19 107.0(3) . . ?
F20 C10 F19 108.3(3) . . ?
F21 C10 C9 110.3(3) . . ?
F20 C10 C9 111.0(3) . . ?
F19 C10 C9 112.4(3) . . ?
F24 C11 F22 107.4(3) . . ?
F24 C11 F23 107.5(3) . . ?
F22 C11 F23 106.9(3) . . ?
F24 C11 C9 110.8(3) . . ?
F22 C11 C9 112.6(3) . . ?
F23 C11 C9 111.4(3) . . ?
F27 C12 F25 107.8(4) . . ?
F27 C12 F26 107.7(3) . . ?
F25 C12 F26 107.4(3) . . ?
F27 C12 C9 111.2(3) . . ?
F25 C12 C9 110.7(3) . . ?
F26 C12 C9 111.8(3) . . ?
C13 O4 Al1 147.4(3) . . ?
O4 C13 C14 111.5(3) . . ?
O4 C13 C15 108.3(3) . . ?
C14 C13 C15 110.6(3) . . ?
O4 C13 C16 109.0(3) . . ?
C14 C13 C16 108.5(3) . . ?
C15 C13 C16 108.9(3) . . ?
F28 C14 F29 108.3(4) . . ?
F28 C14 F30 107.2(4) . . ?
F29 C14 F30 107.1(4) . . ?
F28 C14 C13 112.2(4) . . ?
F29 C14 C13 110.2(3) . . ?
F30 C14 C13 111.7(3) . . ?
F33 C15 F31 108.0(4) . . ?
F33 C15 F32 107.8(3) . . ?
F31 C15 F32 107.5(3) . . ?
F33 C15 C13 111.7(3) . . ?
F31 C15 C13 109.6(3) . . ?
F32 C15 C13 112.1(3) . . ?
F36 C16 F35 108.3(4) . . ?
F36 C16 F34 108.2(4) . . ?
F35 C16 F34 107.2(4) . . ?
F36 C16 C13 110.7(3) . . ?
F35 C16 C13 110.4(3) . . ?
F34 C16 C13 111.9(4) . . ?
C1A O1A Al1A 142.7(7) . . ?
O1A C1A C2A 114.9(6) . . ?
O1A C1A C3A 106.7(8) . . ?
C2A C1A C3A 109.6(6) . . ?
O1A C1A C4A 107.6(7) . . ?
C2A C1A C4A 108.4(6) . . ?
C3A C1A C4A 109.5(6) . . ?
F3A C2A F1A 105.0(5) . . ?
F3A C2A F2A 108.5(6) . . ?
F1A C2A F2A 106.2(5) . . ?
F3A C2A C1A 111.8(5) . . ?
F1A C2A C1A 111.5(6) . . ?
F2A C2A C1A 113.3(5) . . ?
F6A C3A F4A 107.9(7) . . ?
F6A C3A F5A 106.3(7) . . ?
F4A C3A F5A 108.9(7) . . ?
F6A C3A C1A 111.6(6) . . ?
F4A C3A C1A 110.6(6) . . ?
F5A C3A C1A 111.4(6) . . ?
F9A C4A F7A 108.7(6) . . ?
F9A C4A F8A 106.8(7) . . ?
F7A C4A F8A 110.8(7) . . ?
F9A C4A C1A 109.5(6) . . ?
F7A C4A C1A 111.5(6) . . ?
F8A C4A C1A 109.5(6) . . ?
C1C O1C Al1A 157.4(17) . . ?
O1C C1C C3C 108.1(12) . . ?
O1C C1C C2C 108.6(12) . . ?
C3C C1C C2C 108.7(9) . . ?
O1C C1C C4C 114.0(12) . . ?
C3C C1C C4C 108.4(8) . . ?
C2C C1C C4C 109.0(8) . . ?
F3C C2C F2C 105.3(9) . . ?
F3C C2C F1C 102.4(9) . . ?
F2C C2C F1C 107.8(9) . . ?
F3C C2C C1C 115.2(9) . . ?
F2C C2C C1C 113.2(9) . . ?
F1C C2C C1C 112.0(8) . . ?
F6C C3C F4C 106.6(11) . . ?
F6C C3C F5C 105.8(11) . . ?
F4C C3C F5C 108.9(10) . . ?
F6C C3C C1C 111.1(9) . . ?
F4C C3C C1C 110.5(9) . . ?
F5C C3C C1C 113.7(9) . . ?
F8C C4C F7C 108.3(9) . . ?
F8C C4C F9C 104.0(9) . . ?
F7C C4C F9C 109.1(9) . . ?
F8C C4C C1C 111.3(8) . . ?
F7C C4C C1C 113.1(8) . . ?
F9C C4C C1C 110.6(8) . . ?
C5A O2A Al1A 150.5(3) . . ?
O2A C5A C8A 111.3(3) . . ?
O2A C5A C6A 110.3(3) . . ?
C8A C5A C6A 108.2(3) . . ?
O2A C5A C7A 108.3(3) . . ?
C8A C5A C7A 109.1(3) . . ?
C6A C5A C7A 109.7(4) . . ?
F11A C6A F12A 107.8(5) . . ?
F11A C6A F10A 107.6(5) . . ?
F12A C6A F10A 107.4(4) . . ?
F11A C6A C5A 110.4(4) . . ?
F12A C6A C5A 114.0(4) . . ?
F10A C6A C5A 109.3(5) . . ?
F15A C7A F13A 108.0(5) . . ?
F15A C7A F14A 107.2(5) . . ?
F13A C7A F14A 108.6(4) . . ?
F15A C7A C5A 110.8(4) . . ?
F13A C7A C5A 109.9(4) . . ?
F14A C7A C5A 112.2(4) . . ?
F16A C8A F18A 108.8(4) . . ?
F16A C8A F17A 106.5(4) . . ?
F18A C8A F17A 106.5(3) . . ?
F16A C8A C5A 110.4(3) . . ?
F18A C8A C5A 113.1(4) . . ?
F17A C8A C5A 111.3(3) . . ?
C9A O3A Al1A 152(2) . . ?
O3A C9A C10A 110.9(15) . . ?
O3A C9A C12A 108.8(13) . . ?
C10A C9A C12A 110.8(10) . . ?
O3A C9A C11A 109.7(15) . . ?
C10A C9A C11A 108.6(11) . . ?
C12A C9A C11A 108.0(11) . . ?
F20A C10A F21A 111.8(12) . . ?
F20A C10A F19A 105.3(11) . . ?
F21A C10A F19A 109.8(12) . . ?
F20A C10A C9A 109.1(10) . . ?
F21A C10A C9A 110.1(10) . . ?
F19A C10A C9A 110.8(11) . . ?
F24A C11A F23A 111.8(16) . . ?
F24A C11A F22A 107.9(17) . . ?
F23A C11A F22A 106.8(18) . . ?
F24A C11A C9A 109.8(13) . . ?
F23A C11A C9A 109.8(15) . . ?
F22A C11A C9A 110.7(16) . . ?
F25A C12A F27A 108.3(12) . . ?
F25A C12A F26A 110.5(12) . . ?
F27A C12A F26A 106.3(12) . . ?
F25A C12A C9A 113.5(12) . . ?
F27A C12A C9A 108.6(10) . . ?
F26A C12A C9A 109.3(11) . . ?
C9C O3C Al1A 145.2(10) . . ?
O3C C9C C12C 112.4(6) . . ?
O3C C9C C11C 106.9(7) . . ?
C12C C9C C11C 110.0(6) . . ?
O3C C9C C10C 109.3(7) . . ?
C12C C9C C10C 108.8(6) . . ?
C11C C9C C10C 109.4(6) . . ?
F19C C10C F20C 110.2(6) . . ?
F19C C10C F21C 106.6(6) . . ?
F20C C10C F21C 106.3(7) . . ?
F19C C10C C9C 113.8(7) . . ?
F20C C10C C9C 111.0(6) . . ?
F21C C10C C9C 108.6(5) . . ?
F24C C11C F22C 108.8(8) . . ?
F24C C11C F23C 105.9(8) . . ?
F22C C11C F23C 107.6(9) . . ?
F24C C11C C9C 112.6(7) . . ?
F22C C11C C9C 111.9(8) . . ?
F23C C11C C9C 109.8(8) . . ?
F25C C12C F27C 108.2(7) . . ?
F25C C12C F26C 106.5(6) . . ?
F27C C12C F26C 106.4(6) . . ?
F25C C12C C9C 112.5(6) . . ?
F27C C12C C9C 111.8(6) . . ?
F26C C12C C9C 110.9(6) . . ?
C13A O4A Al1A 148.4(13) . . ?
O4A C13A C14A 108.7(9) . . ?
O4A C13A C15A 112.7(10) . . ?
C14A C13A C15A 109.3(8) . . ?
O4A C13A C16A 109.6(8) . . ?
C14A C13A C16A 108.6(7) . . ?
C15A C13A C16A 107.9(7) . . ?
F30A C14A F29A 108.8(10) . . ?
F30A C14A F28A 106.1(9) . . ?
F29A C14A F28A 108.8(10) . . ?
F30A C14A C13A 110.4(8) . . ?
F29A C14A C13A 110.5(9) . . ?
F28A C14A C13A 112.1(6) . . ?
F31A C15A F33A 106.8(8) . . ?
F31A C15A F32A 110.0(9) . . ?
F33A C15A F32A 106.3(9) . . ?
F31A C15A C13A 110.2(8) . . ?
F33A C15A C13A 110.8(8) . . ?
F32A C15A C13A 112.5(8) . . ?
F34A C16A F35A 107.2(9) . . ?
F34A C16A F36A 107.1(7) . . ?
F35A C16A F36A 106.7(9) . . ?
F34A C16A C13A 111.1(8) . . ?
F35A C16A C13A 111.1(8) . . ?
F36A C16A C13A 113.3(8) . . ?
C13C O4C Al1A 149.7(15) . . ?
O4C C13C C15C 109.6(12) . . ?
O4C C13C C14C 106.4(9) . . ?
C15C C13C C14C 110.3(8) . . ?
O4C C13C C16C 111.3(10) . . ?
C15C C13C C16C 110.2(8) . . ?
C14C C13C C16C 108.9(8) . . ?
F29C C14C F30C 108.6(11) . . ?
F29C C14C F28C 108.4(11) . . ?
F30C C14C F28C 108.1(8) . . ?
F29C C14C C13C 110.0(10) . . ?
F30C C14C C13C 109.2(7) . . ?
F28C C14C C13C 112.4(8) . . ?
F31C C15C F33C 105.8(11) . . ?
F31C C15C F32C 106.9(10) . . ?
F33C C15C F32C 108.4(10) . . ?
F31C C15C C13C 111.5(9) . . ?
F33C C15C C13C 111.4(9) . . ?
F32C C15C C13C 112.5(10) . . ?
F35C C16C F36C 107.2(11) . . ?
F35C C16C F34C 108.4(9) . . ?
F36C C16C F34C 107.7(11) . . ?
F35C C16C C13C 111.5(8) . . ?
F36C C16C C13C 111.3(9) . . ?
F34C C16C C13C 110.5(8) . . ?
O102 C101 C118 111.3(4) . . ?
O102 C101 H10A 109.4 . . ?
C118 C101 H10A 109.4 . . ?
O102 C101 H10B 109.4 . . ?
C118 C101 H10B 109.4 . . ?
H10A C101 H10B 108.0 . . ?
C103 O102 C101 114.8(4) . . ?
O102 C103 C104 110.5(4) . . ?
O102 C103 H10C 109.5 . . ?
C104 C103 H10C 109.5 . . ?
O102 C103 H10D 109.5 . . ?
C104 C103 H10D 109.5 . . ?
H10C C103 H10D 108.1 . . ?
O105 C104 C103 111.2(4) . . ?
O105 C104 H10E 109.4 . . ?
C103 C104 H10E 109.4 . . ?
O105 C104 H10F 109.4 . . ?
C103 C104 H10F 109.4 . . ?
H10E C104 H10F 108.0 . . ?
C106 O105 C104 115.0(3) . . ?
O105 C106 C107 110.8(4) . . ?
O105 C106 H10G 109.5 . . ?
C107 C106 H10G 109.5 . . ?
O105 C106 H10H 109.5 . . ?
C107 C106 H10H 109.5 . . ?
H10G C106 H10H 108.1 . . ?
O108 C107 C106 111.5(4) . . ?
O108 C107 H10I 109.3 . . ?
C106 C107 H10I 109.3 . . ?
O108 C107 H10J 109.3 . . ?
C106 C107 H10J 109.3 . . ?
H10I C107 H10J 108.0 . . ?
C109 O108 C107 115.2(3) . . ?
O108 C109 C110 111.8(3) . . ?
O108 C109 H10K 109.3 . . ?
C110 C109 H10K 109.3 . . ?
O108 C109 H10L 109.3 . . ?
C110 C109 H10L 109.3 . . ?
H10K C109 H10L 107.9 . . ?
O111 C110 C109 112.4(4) . . ?
O111 C110 H11A 109.1 . . ?
C109 C110 H11A 109.1 . . ?
O111 C110 H11B 109.1 . . ?
C109 C110 H11B 109.1 . . ?
H11A C110 H11B 107.9 . . ?
C112 O111 C110 115.0(3) . . ?
O111 C112 C113 111.3(3) . . ?
O111 C112 H11C 109.4 . . ?
C113 C112 H11C 109.4 . . ?
O111 C112 H11D 109.4 . . ?
C113 C112 H11D 109.4 . . ?
H11C C112 H11D 108.0 . . ?
O114 C113 C112 110.5(3) . . ?
O114 C113 H11E 109.5 . . ?
C112 C113 H11E 109.5 . . ?
O114 C113 H11F 109.5 . . ?
C112 C113 H11F 109.5 . . ?
H11E C113 H11F 108.1 . . ?
C113 O114 C115 113.6(3) . . ?
O114 C115 C116 110.8(4) . . ?
O114 C115 H11G 109.5 . . ?
C116 C115 H11G 109.5 . . ?
O114 C115 H11H 109.5 . . ?
C116 C115 H11H 109.5 . . ?
H11G C115 H11H 108.1 . . ?
O117 C116 C115 111.7(3) . . ?
O117 C116 H11I 109.3 . . ?
C115 C116 H11I 109.3 . . ?
O117 C116 H11J 109.3 . . ?
C115 C116 H11J 109.3 . . ?
H11I C116 H11J 107.9 . . ?
C116 O117 C118 115.0(3) . . ?
O117 C118 C101 110.5(4) . . ?
O117 C118 H11K 109.5 . . ?
C101 C118 H11K 109.5 . . ?
O117 C118 H11L 109.5 . . ?
C101 C118 H11L 109.5 . . ?
H11K C118 H11L 108.1 . . ?
O202 C201 C218 109.3(4) . . ?
O202 C201 H20A 109.8 . . ?
C218 C201 H20A 109.8 . . ?
O202 C201 H20B 109.8 . . ?
C218 C201 H20B 109.8 . . ?
H20A C201 H20B 108.3 . . ?
C201 O202 C203 113.4(4) . . ?
O202 C203 C204 109.9(4) . . ?
O202 C203 H20C 109.7 . . ?
C204 C203 H20C 109.7 . . ?
O202 C203 H20D 109.7 . . ?
C204 C203 H20D 109.7 . . ?
H20C C203 H20D 108.2 . . ?
O205 C204 C203 109.0(4) . . ?
O205 C204 H20E 109.9 . . ?
C203 C204 H20E 109.9 . . ?
O205 C204 H20F 109.9 . . ?
C203 C204 H20F 109.9 . . ?
H20E C204 H20F 108.3 . . ?
C206 O205 C204 113.1(4) . . ?
O205 C206 C207 109.7(5) . . ?
O205 C206 H20G 109.7 . . ?
C207 C206 H20G 109.7 . . ?
O205 C206 H20H 109.7 . . ?
C207 C206 H20H 109.7 . . ?
H20G C206 H20H 108.2 . . ?
O208 C207 C206 109.1(4) . . ?
O208 C207 H20I 109.9 . . ?
C206 C207 H20I 109.9 . . ?
O208 C207 H20J 109.9 . . ?
C206 C207 H20J 109.9 . . ?
H20I C207 H20J 108.3 . . ?
C207 O208 C209 112.7(4) . . ?
O208 C209 C210 109.0(4) . . ?
O208 C209 H20K 109.9 . . ?
C210 C209 H20K 109.9 . . ?
O208 C209 H20L 109.9 . . ?
C210 C209 H20L 109.9 . . ?
H20K C209 H20L 108.3 . . ?
O211 C210 C209 109.3(5) . . ?
O211 C210 H21A 109.8 . . ?
C209 C210 H21A 109.8 . . ?
O211 C210 H21B 109.8 . . ?
C209 C210 H21B 109.8 . . ?
H21A C210 H21B 108.3 . . ?
C212 O211 C210 112.8(4) . . ?
O211 C212 C213 109.6(5) . . ?
O211 C212 H21C 109.8 . . ?
C213 C212 H21C 109.8 . . ?
O211 C212 H21D 109.8 . . ?
C213 C212 H21D 109.8 . . ?
H21C C212 H21D 108.2 . . ?
O214 C213 C212 109.5(8) . . ?
O214 C213 H21E 109.8 . . ?
C212 C213 H21E 109.8 . . ?
O214 C213 H21F 109.8 . . ?
C212 C213 H21F 109.8 . . ?
H21E C213 H21F 108.2 . . ?
C213 O214 C215 113.8(6) . . ?
O214 C215 C216 108.7(5) . . ?
O214 C215 H21G 110.0 . . ?
C216 C215 H21G 110.0 . . ?
O214 C215 H21H 110.0 . . ?
C216 C215 H21H 110.0 . . ?
H21G C215 H21H 108.3 . . ?
O217 C216 C215 109.0(4) . . ?
O217 C216 H21I 109.9 . . ?
C215 C216 H21I 109.9 . . ?
O217 C216 H21J 109.9 . . ?
C215 C216 H21J 109.9 . . ?
H21I C216 H21J 108.3 . . ?
C218 O217 C216 113.5(4) . . ?
O217 C218 C201 109.6(4) . . ?
O217 C218 H21K 109.7 . . ?
C201 C218 H21K 109.7 . . ?
O217 C218 H21L 109.7 . . ?
C201 C218 H21L 109.7 . . ?
H21K C218 H21L 108.2 . . ?
O402 C401 C418 110.0(16) . . ?
O402 C401 H40A 109.7 . . ?
C418 C401 H40A 109.7 . . ?
O402 C401 H40B 109.7 . . ?
C418 C401 H40B 109.7 . . ?
H40A C401 H40B 108.2 . . ?
C401 O402 C403 115.3(13) . . ?
O402 C403 C404 112.6(16) . . ?
O402 C403 H40C 109.1 . . ?
C404 C403 H40C 109.1 . . ?
O402 C403 H40D 109.1 . . ?
C404 C403 H40D 109.1 . . ?
H40C C403 H40D 107.8 . . ?
O405 C404 C403 111.8(17) . . ?
O405 C404 H40E 109.3 . . ?
C403 C404 H40E 109.3 . . ?
O405 C404 H40F 109.3 . . ?
C403 C404 H40F 109.3 . . ?
H40E C404 H40F 107.9 . . ?
C406 O405 C404 113.3(13) . . ?
O405 C406 C407 108.8(16) . . ?
O405 C406 H40G 109.9 . . ?
C407 C406 H40G 109.9 . . ?
O405 C406 H40H 109.9 . . ?
C407 C406 H40H 109.9 . . ?
H40G C406 H40H 108.3 . . ?
O408 C407 C406 109.2(15) . . ?
O408 C407 H40I 109.8 . . ?
C406 C407 H40I 109.8 . . ?
O408 C407 H40J 109.8 . . ?
C406 C407 H40J 109.8 . . ?
H40I C407 H40J 108.3 . . ?
C409 O408 C407 113.0(13) . . ?
O408 C409 C410 109.8(15) . . ?
O408 C409 H40K 109.7 . . ?
C410 C409 H40K 109.7 . . ?
O408 C409 H40L 109.7 . . ?
C410 C409 H40L 109.7 . . ?
H40K C409 H40L 108.2 . . ?
O411 C410 C409 110.7(17) . . ?
O411 C410 H41A 109.5 . . ?
C409 C410 H41A 109.5 . . ?
O411 C410 H41B 109.5 . . ?
C409 C410 H41B 109.5 . . ?
H41A C410 H41B 108.1 . . ?
C410 O411 C412 113.2(15) . . ?
O411 C412 C413 108.9(19) . . ?
O411 C412 H41C 109.9 . . ?
C413 C412 H41C 109.9 . . ?
O411 C412 H41D 109.9 . . ?
C413 C412 H41D 109.9 . . ?
H41C C412 H41D 108.3 . . ?
O414 C413 C412 114(2) . . ?
O414 C413 H41E 108.8 . . ?
C412 C413 H41E 108.8 . . ?
O414 C413 H41F 108.8 . . ?
C412 C413 H41F 108.8 . . ?
H41E C413 H41F 107.7 . . ?
C413 O414 C415 113.8(14) . . ?
O414 C415 C416 110.9(16) . . ?
O414 C415 H41G 109.5 . . ?
C416 C415 H41G 109.5 . . ?
O414 C415 H41H 109.5 . . ?
C416 C415 H41H 109.5 . . ?
H41G C415 H41H 108.0 . . ?
O417 C416 C415 109.4(16) . . ?
O417 C416 H41I 109.8 . . ?
C415 C416 H41I 109.8 . . ?
O417 C416 H41J 109.8 . . ?
C415 C416 H41J 109.8 . . ?
H41I C416 H41J 108.2 . . ?
C418 O417 C416 113.9(13) . . ?
O417 C418 C401 109.9(16) . . ?
O417 C418 H41K 109.7 . . ?
C401 C418 H41K 109.7 . . ?
O417 C418 H41L 109.7 . . ?
C401 C418 H41L 109.7 . . ?
H41K C418 H41L 108.2 . . ?
F901 C901 C902 117.0(4) . . ?
F901 C901 C906 123.0(4) . . ?
C902 C901 C906 120.0 . . ?
C903 C902 C901 120.0 . . ?
C903 C902 H902 120.0 . . ?
C901 C902 H902 120.0 . . ?
C902 C903 C904 120.0 . . ?
C902 C903 H903 120.0 . . ?
C904 C903 H903 120.0 . . ?
C905 C904 C903 120.0 . . ?
C905 C904 H904 120.0 . . ?
C903 C904 H904 120.0 . . ?
C906 C905 C904 120.0 . . ?
C906 C905 H905 120.0 . . ?
C904 C905 H905 120.0 . . ?
C905 C906 C901 120.0 . . ?
C905 C906 H906 120.0 . . ?
C901 C906 H906 120.0 . . ?
F971 C971 C972 131.8(14) . . ?
F971 C971 C976 108.0(14) . . ?
C972 C971 C976 120.0 . . ?
C971 C972 C973 120.0 . . ?
C971 C972 H972 120.0 . . ?
C973 C972 H972 120.0 . . ?
C972 C973 C974 120.0 . . ?
C972 C973 H973 120.0 . . ?
C974 C973 H973 120.0 . . ?
C975 C974 C973 120.0 . . ?
C975 C974 H974 120.0 . . ?
C973 C974 H974 120.0 . . ?
C974 C975 C976 120.0 . . ?
C974 C975 H975 120.0 . . ?
C976 C975 H975 120.0 . . ?
C975 C976 C971 120.0 . . ?
C975 C976 H976 120.0 . . ?
C971 C976 H976 120.0 . . ?
F911 C911 C912 121.1(4) . . ?
F911 C911 C916 118.9(4) . . ?
C912 C911 C916 120.0 . . ?
C911 C912 C913 120.0 . . ?
C911 C912 H912 120.0 . . ?
C913 C912 H912 120.0 . . ?
C912 C913 C914 120.0 . . ?
C912 C913 H913 120.0 . . ?
C914 C913 H913 120.0 . . ?
C915 C914 C913 120.0 . . ?
C915 C914 H914 120.0 . . ?
C913 C914 H914 120.0 . . ?
C914 C915 C916 120.0 . . ?
C914 C915 H915 120.0 . . ?
C916 C915 H915 120.0 . . ?
C915 C916 C911 120.0 . . ?
C915 C916 H916 120.0 . . ?
C911 C916 H916 120.0 . . ?
F961 C961 C962 120.0(8) . . ?
F961 C961 C966 120.0(8) . . ?
C962 C961 C966 120.0 . . ?
C961 C962 C963 120.0 . . ?
C961 C962 H962 120.0 . . ?
C963 C962 H962 120.0 . . ?
C964 C963 C962 120.0 . . ?
C964 C963 H963 120.0 . . ?
C962 C963 H963 120.0 . . ?
C965 C964 C963 120.0 . . ?
C965 C964 H964 120.0 . . ?
C963 C964 H964 120.0 . . ?
C964 C965 C966 120.0 . . ?
C964 C965 H965 120.0 . . ?
C966 C965 H965 120.0 . . ?
C965 C966 C961 120.0 . . ?
C965 C966 H966 120.0 . . ?
C961 C966 H966 120.0 . . ?
F921 C921 C922 122.2(5) . . ?
F921 C921 C926 117.8(5) . . ?
C922 C921 C926 120.0 . . ?
C923 C922 C921 120.0 . . ?
C923 C922 H922 120.0 . . ?
C921 C922 H922 120.0 . . ?
C922 C923 C924 120.0 . . ?
C922 C923 H923 120.0 . . ?
C924 C923 H923 120.0 . . ?
C925 C924 C923 120.0 . . ?
C925 C924 H924 120.0 . . ?
C923 C924 H924 120.0 . . ?
C924 C925 C926 120.0 . . ?
C924 C925 H925 120.0 . . ?
C926 C925 H925 120.0 . . ?
C925 C926 C921 120.0 . . ?
C925 C926 H926 120.0 . . ?
C921 C926 H926 120.0 . . ?
C982 C981 C986 120.0 . . ?
C982 C981 F981 119.7(8) . . ?
C986 C981 F981 120.2(8) . . ?
C981 C982 C983 120.0 . . ?
C981 C982 H982 120.0 . . ?
C983 C982 H982 120.0 . . ?
C982 C983 C984 120.0 . . ?
C982 C983 H983 120.0 . . ?
C984 C983 H983 120.0 . . ?
C985 C984 C983 120.0 . . ?
C985 C984 H984 120.0 . . ?
C983 C984 H984 120.0 . . ?
C984 C985 C986 120.0 . . ?
C984 C985 H985 120.0 . . ?
C986 C985 H985 120.0 . . ?
C985 C986 C981 120.0 . . ?
C985 C986 H986 120.0 . . ?
C981 C986 H986 120.0 . . ?
F931 C931 C932 118.2(6) . . ?
F931 C931 C936 121.8(6) . . ?
C932 C931 C936 120.0 . . ?
C933 C932 C931 120.0 . . ?
C933 C932 H932 120.0 . . ?
C931 C932 H932 120.0 . . ?
C932 C933 C934 120.0 . . ?
C932 C933 H933 120.0 . . ?
C934 C933 H933 120.0 . . ?
C933 C934 C935 120.0 . . ?
C933 C934 H934 120.0 . . ?
C935 C934 H934 120.0 . . ?
C936 C935 C934 120.0 . . ?
C936 C935 H935 120.0 . . ?
C934 C935 H935 120.0 . . ?
C935 C936 C931 120.0 . . ?
C935 C936 H936 120.0 . . ?
C931 C936 H936 120.0 . . ?
C952 C951 C956 120.0 . . ?
C952 C951 F951 118.6(8) . . ?
C956 C951 F951 121.4(8) . . ?
C953 C952 C951 120.0 . . ?
C953 C952 H952 120.0 . . ?
C951 C952 H952 120.0 . . ?
C952 C953 C954 120.0 . . ?
C952 C953 H953 120.0 . . ?
C954 C953 H953 120.0 . . ?
C953 C954 C955 120.0 . . ?
C953 C954 H954 120.0 . . ?
C955 C954 H954 120.0 . . ?
C954 C955 C956 120.0 . . ?
C954 C955 H955 120.0 . . ?
C956 C955 H955 120.0 . . ?
C955 C956 C951 120.0 . . ?
C955 C956 H956 120.0 . . ?
C951 C956 H956 120.0 . . ?
C944 C942 C943 119.1(5) 3_655 . ?
C944 C942 H942 120.5 3_655 . ?
C943 C942 H942 120.5 . . ?
C942 C943 C944 119.4(5) . . ?
C942 C943 H943 120.3 . . ?
C944 C943 H943 120.3 . . ?
F941 C944 C942 118.4(6) . 3_655 ?
F941 C944 C943 120.1(6) . . ?
C942 C944 C943 121.5(5) 3_655 . ?
F941 C944 H944 0.8 . . ?
C942 C944 H944 119.3 3_655 . ?
C943 C944 H944 119.3 . . ?

# Attachment '- 864619.cif'

#==============================================================================

data_input2
_database_code_depnum_ccdc_archive 'CCDC 864619'
#TrackingRef '- 864619.cif'

_audit_creation_date             2012-01-18
_audit_creation_method           
;
Olex2 1.1
(compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_chemical_name_common            
(Ga(18-crown-6)(PhF)2)2(Al(OC(CF3)3)4)2.0.5PhF
_chemical_name_systematic        
'[Ga(18-crown-6)(PhF)2]2[Al(OC(CF3)3)4]2.0.5PhF'
_chemical_formula_moiety         
'4(Ga C12 O6 H24), 4(Al F36 O4 C16), 9(C6 H5 F)'
_chemical_formula_sum            'C166 H141 Al4 F153 Ga4 O40'
_chemical_formula_weight         6069.88
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   19.7737(7)
_cell_length_b                   15.8400(6)
_cell_length_c                   35.5352(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.0003(17)
_cell_angle_gamma                90.00
_cell_volume                     11069.2(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9991
_cell_measurement_theta_min      2.4380
_cell_measurement_theta_max      26.0251

_exptl_crystal_description       block
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             640
_exptl_absorpt_coefficient_mu    0.695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6513
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
R(int) was 0.0862 before and 0.0431 after correction.
The Ratio of minimum to maximum transmission is 0.8687.
The \l/2 correction factor is 0.0015.
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device_type  'Bruker SMART APEX-II CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'double mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'ImuS microsource'
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_detector_area_resol_mean 8
_diffrn_reflns_number            99060
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         1.65
_diffrn_reflns_theta_max         26.40
_reflns_number_total             22436
_reflns_number_gt                16948
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Apex2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_structure_solution    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
The structure contains highly disordered sections, as is frequently encountered
in these types of salts. However, the disorder of the anions and several
solvent molecules, as well as of one of the two independent crown ether
ligands could be resolved. While the structure does not strictly fulfill
the RSC criteria for publication, it can be affirmed by the homologous and
isomorphous indium structure 861241.
The following restraints were used:
SAME O1 C1 C2 C3 C4 F1 F2 F3 F4 F5 F6 F7 F8 F9 was applied to all
perfluoro-tert-butoxy groups
SAME C101 C102 O103 C104 C105 O106 C107 C108 O109 C110 C111 O112 C113 =
C114 O115 C116 C117 O118 was applied to the disordered crown ether rings
SADI c4c f7c c4c f8c c4c f9c
SADI al1 o1 al1 o2 al1 o3 al1 o4 al1a o1a al1a o2a al1a o3a al1a o3c al1a o4a =
AL1A O2C AL1 O3B AL1A O1C AL1A O4C AL1 O4B
SADI c501 f501 c511 f511 c601 f601 c611 f611 c701 f701 c711 f711 c801 f801 =
C811 F811 C901 F901
SADI c802 f801 c806 f801 c812 f811 c816 f811
SADI o1 o2 o1 o3 o1 o4 o2 o3 o2 o4 o3 o4 o1a o2a o1a o3a o1a o4a o2a =
o3a o2a o4a o3a o4a o1c o2c o1c o3c o1c o4c o2c o3c o2c o4c o3c o4c
SADI O4b o1 o4b o2 o4b o3 o3b o4b
ISOR 0.005 o4a c13a c14a c15a c16a f28a f29a f30a f31a f32a f33a f34a =
f35a f36a o4c c13c c14c c15c c16c f28c f29c f30c f31c f32c f33c f34c =
f35c f36c o1a c1a c2a c3a c4a f1a f2a f3a f4a f5a f6a f7a f8a f9a
ISOR 0.005 o1c c1c c2c c3c c4c f1c f2c f3c f4c f5c f6c f7c f8c f9c o4 o4b
ISOR 0.005 o4 c13 c14 c15 c16 f28 f29 f30 f31 f32 f33 f34 f35 f36 o4b =
c13b c14b c15b c16b f28b f29b f30b f31b f32b f33b f34b f35b f36b
ISOR 0.005 C801 c802 c803 c804 c805 c806 c811 c812 c813 c814 c815 c816
ISOR 0.005 F801 F811
SADI C901 C902 C901 C903 C601 C602 C601 C606
FLAT C501 c502 c503 c504 c505 c506 f501
FLAT C511 c512 c513 c514 c515 c516 f511
FLAT C601 c602 c603 c604 c605 c606 f601
FLAT C611 c612 c613 c614 c615 c616 f611
FLAT C701 c702 c703 c704 c705 c706 f701
FLAT C711 c712 c713 c714 c715 c716 f711
FLAT C801 c802 c803 c804 c805 c806 f801
FLAT C811 c812 c813 c814 c815 c816 f811
FLAT C901 c902 c903 f901
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1009P)^2^+39.0146P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         22436
_refine_ls_number_parameters     1980
_refine_ls_number_restraints     7127
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0719
_refine_ls_wR_factor_ref         0.2049
_refine_ls_wR_factor_gt          0.1861
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.61702(2) 0.78726(3) 0.677923(14) 0.02617(12) Uani 1 1 d . . .
Ga2 Ga 0.27466(3) 0.74485(3) 0.906585(14) 0.03094(13) Uani 1 1 d . . .
Al1 Al 0.40961(6) 0.27490(7) 0.82014(3) 0.0179(2) Uani 1 1 d D . .
O1 O 0.32636(13) 0.30857(18) 0.81114(8) 0.0240(6) Uani 1 1 d D A .
C1 C 0.2635(2) 0.3111(3) 0.82308(11) 0.0274(9) Uani 1 1 d DU . .
C2 C 0.2197(2) 0.3738(3) 0.79743(13) 0.0362(11) Uani 1 1 d DU A .
C3 C 0.2301(2) 0.2221(3) 0.81955(14) 0.0389(11) Uani 1 1 d DU A .
C4 C 0.2664(2) 0.3405(3) 0.86506(13) 0.0382(11) Uani 1 1 d DU A .
F1 F 0.22950(15) 0.3639(2) 0.76130(8) 0.0423(7) Uani 1 1 d D . .
F2 F 0.15290(14) 0.3644(2) 0.80012(9) 0.0481(8) Uani 1 1 d D . .
F3 F 0.23577(15) 0.45349(18) 0.80696(9) 0.0452(7) Uani 1 1 d D . .
F4 F 0.17516(15) 0.2162(2) 0.83834(10) 0.0515(8) Uani 1 1 d D . .
F5 F 0.27426(15) 0.16362(18) 0.83370(10) 0.0467(8) Uani 1 1 d D . .
F6 F 0.21174(15) 0.20288(19) 0.78380(9) 0.0447(7) Uani 1 1 d D . .
F7 F 0.20524(15) 0.3650(2) 0.87393(9) 0.0532(9) Uani 1 1 d D . .
F8 F 0.28781(16) 0.2791(2) 0.88851(8) 0.0488(8) Uani 1 1 d D . .
F9 F 0.30827(14) 0.4058(2) 0.87105(8) 0.0442(7) Uani 1 1 d D . .
O2 O 0.45735(15) 0.32978(17) 0.79009(8) 0.0263(6) Uani 1 1 d D A .
C5 C 0.4686(2) 0.4049(3) 0.77393(11) 0.0287(9) Uani 1 1 d DU . .
C6 C 0.4033(3) 0.4380(3) 0.75078(13) 0.0369(11) Uani 1 1 d DU A .
C7 C 0.5252(3) 0.3918(3) 0.74722(13) 0.0387(11) Uani 1 1 d DU A .
C8 C 0.4935(2) 0.4708(3) 0.80486(12) 0.0327(10) Uani 1 1 d DU A .
F10 F 0.36098(15) 0.47359(18) 0.77277(9) 0.0429(7) Uani 1 1 d D . .
F11 F 0.41647(17) 0.49645(19) 0.72491(8) 0.0484(8) Uani 1 1 d D . .
F12 F 0.37009(16) 0.37533(18) 0.73180(8) 0.0426(7) Uani 1 1 d D . .
F13 F 0.49989(17) 0.35367(19) 0.71517(8) 0.0474(8) Uani 1 1 d D . .
F14 F 0.55267(17) 0.46452(19) 0.73757(9) 0.0500(8) Uani 1 1 d D . .
F15 F 0.57481(15) 0.3435(2) 0.76318(9) 0.0452(7) Uani 1 1 d D . .
F16 F 0.49029(17) 0.55014(17) 0.79176(8) 0.0452(7) Uani 1 1 d D . .
F17 F 0.55769(15) 0.45569(19) 0.81853(8) 0.0428(7) Uani 1 1 d D . .
F18 F 0.45591(15) 0.46663(17) 0.83358(7) 0.0360(6) Uani 1 1 d D . .
O3 O 0.4349(4) 0.2941(5) 0.86681(16) 0.0228(7) Uani 0.637(3) 1 d PD A 1
C9 C 0.4728(4) 0.2756(5) 0.8997(2) 0.0262(10) Uani 0.637(3) 1 d PDU A 1
C10 C 0.4577(4) 0.3439(5) 0.92949(19) 0.0375(15) Uani 0.637(3) 1 d PDU A 1
C11 C 0.4567(4) 0.1871(4) 0.91535(19) 0.0310(14) Uani 0.637(3) 1 d PDU A 1
C12 C 0.5485(3) 0.2798(5) 0.89313(19) 0.0349(14) Uani 0.637(3) 1 d PDU A 1
F19 F 0.4537(3) 0.4199(3) 0.91372(15) 0.0403(11) Uani 0.637(3) 1 d PDU A 1
F20 F 0.3994(3) 0.3265(4) 0.94411(13) 0.0502(12) Uani 0.637(3) 1 d PDU A 1
F21 F 0.5078(3) 0.3457(4) 0.95803(14) 0.0467(13) Uani 0.637(3) 1 d PDU A 1
F22 F 0.3908(3) 0.1734(3) 0.91264(15) 0.0440(10) Uani 0.637(3) 1 d PDU A 1
F23 F 0.4811(3) 0.1788(4) 0.95243(13) 0.0399(13) Uani 0.637(3) 1 d PDU A 1
F24 F 0.4833(3) 0.1273(3) 0.89514(14) 0.0455(11) Uani 0.637(3) 1 d PDU A 1
F25 F 0.5591(2) 0.2419(3) 0.86031(15) 0.0406(10) Uani 0.637(3) 1 d PDU A 1
F26 F 0.5672(3) 0.3620(4) 0.89080(15) 0.0525(13) Uani 0.637(3) 1 d PDU A 1
F27 F 0.5896(3) 0.2426(4) 0.92103(14) 0.0438(14) Uani 0.637(3) 1 d PDU A 1
O3B O 0.4316(8) 0.2896(9) 0.8684(3) 0.0228(7) Uani 0.363(3) 1 d PD A 2
C9B C 0.4820(6) 0.2773(7) 0.8974(3) 0.0262(10) Uani 0.363(3) 1 d PDU A 2
C10B C 0.4514(6) 0.2143(7) 0.9245(3) 0.0375(15) Uani 0.363(3) 1 d PDU A 2
C11B C 0.5484(5) 0.2387(7) 0.8848(3) 0.0310(14) Uani 0.363(3) 1 d PDU A 2
C12B C 0.4992(5) 0.3612(6) 0.9184(3) 0.0349(14) Uani 0.363(3) 1 d PDU A 2
F19B F 0.4073(4) 0.2516(5) 0.9443(2) 0.0403(11) Uani 0.363(3) 1 d PDU A 2
F20B F 0.5011(6) 0.1748(9) 0.9470(3) 0.0502(12) Uani 0.363(3) 1 d PDU A 2
F21B F 0.4195(6) 0.1512(6) 0.9040(2) 0.0467(13) Uani 0.363(3) 1 d PDU A 2
F22B F 0.5410(4) 0.1579(5) 0.8759(2) 0.0440(10) Uani 0.363(3) 1 d PDU A 2
F23B F 0.6013(5) 0.2459(8) 0.9103(3) 0.0399(13) Uani 0.363(3) 1 d PDU A 2
F24B F 0.5662(5) 0.2819(6) 0.8551(3) 0.0455(11) Uani 0.363(3) 1 d PDU A 2
F25B F 0.5402(4) 0.4092(5) 0.9006(2) 0.0406(10) Uani 0.363(3) 1 d PDU A 2
F26B F 0.5307(5) 0.3533(9) 0.9534(3) 0.0525(13) Uani 0.363(3) 1 d PDU A 2
F27B F 0.4417(5) 0.4056(8) 0.9219(3) 0.0438(14) Uani 0.363(3) 1 d PDU A 2
O4 O 0.4215(3) 0.1692(3) 0.81069(17) 0.0217(6) Uani 0.694(3) 1 d PDU A 1
C13 C 0.4294(3) 0.1106(4) 0.78366(18) 0.0250(9) Uani 0.694(3) 1 d PDU A 1
C14 C 0.4388(3) 0.0233(4) 0.80332(18) 0.0324(14) Uani 0.694(3) 1 d PDU A 1
C15 C 0.3675(3) 0.1066(4) 0.75285(18) 0.0336(14) Uani 0.694(3) 1 d PDU A 1
C16 C 0.4942(3) 0.1305(4) 0.76380(18) 0.0319(13) Uani 0.694(3) 1 d PDU A 1
F28 F 0.4981(3) 0.0151(3) 0.82204(14) 0.0552(11) Uani 0.694(3) 1 d PDU A 1
F29 F 0.3911(3) 0.0138(3) 0.82750(14) 0.0536(13) Uani 0.694(3) 1 d PDU A 1
F30 F 0.4274(3) -0.0400(3) 0.77727(16) 0.0320(10) Uani 0.694(3) 1 d PDU A 1
F31 F 0.3505(3) 0.1869(3) 0.74234(14) 0.0459(12) Uani 0.694(3) 1 d PDU A 1
F32 F 0.3150(2) 0.0691(3) 0.76589(14) 0.0512(12) Uani 0.694(3) 1 d PDU A 1
F33 F 0.3793(2) 0.0647(3) 0.72214(14) 0.0361(12) Uani 0.694(3) 1 d PDU A 1
F34 F 0.5435(2) 0.1591(3) 0.78997(14) 0.0449(11) Uani 0.694(3) 1 d PDU A 1
F35 F 0.4828(2) 0.1872(3) 0.73743(12) 0.0425(10) Uani 0.694(3) 1 d PDU A 1
F36 F 0.5176(4) 0.0634(5) 0.7468(2) 0.0448(11) Uani 0.694(3) 1 d PDU A 1
O4B O 0.4181(8) 0.1686(7) 0.8105(3) 0.0217(6) Uani 0.306(3) 1 d PDU A 2
C13B C 0.4341(6) 0.1111(8) 0.7848(3) 0.0250(9) Uani 0.306(3) 1 d PDU A 2
C14B C 0.4072(6) 0.0245(7) 0.7973(3) 0.0324(14) Uani 0.306(3) 1 d PDU A 2
C15B C 0.3982(6) 0.1362(8) 0.7453(3) 0.0336(14) Uani 0.306(3) 1 d PDU A 2
C16B C 0.5117(6) 0.1035(7) 0.7818(3) 0.0319(13) Uani 0.306(3) 1 d PDU A 2
F28B F 0.3384(5) 0.0264(7) 0.7897(3) 0.0552(11) Uani 0.306(3) 1 d PDU A 2
F29B F 0.4389(9) -0.0408(10) 0.7823(5) 0.0536(13) Uani 0.306(3) 1 d PDU A 2
F30B F 0.4270(5) 0.0127(6) 0.8344(2) 0.0320(10) Uani 0.306(3) 1 d PDU A 2
F31B F 0.4384(6) 0.1932(6) 0.7290(3) 0.0459(12) Uani 0.306(3) 1 d PDU A 2
F32B F 0.3949(8) 0.0715(10) 0.7214(5) 0.0512(12) Uani 0.306(3) 1 d PDU A 2
F33B F 0.3360(5) 0.1642(7) 0.7493(3) 0.0361(12) Uani 0.306(3) 1 d PDU A 2
F34B F 0.5383(5) 0.0552(6) 0.8110(3) 0.0449(11) Uani 0.306(3) 1 d PDU A 2
F35B F 0.5391(7) 0.1792(6) 0.7787(3) 0.0425(10) Uani 0.306(3) 1 d PDU A 2
F36B F 0.5260(10) 0.0591(12) 0.7518(5) 0.0448(11) Uani 0.306(3) 1 d PDU A 2
Al1A Al 0.75556(6) 0.80608(9) 0.93519(4) 0.0255(3) Uani 1 1 d D . .
O1A O 0.8284(4) 0.8298(6) 0.9141(2) 0.0329(8) Uani 0.601(4) 1 d PDU B 1
C1A C 0.8659(4) 0.8218(5) 0.8849(2) 0.0282(11) Uani 0.601(4) 1 d PDU B 1
C2A C 0.8254(4) 0.8533(5) 0.8478(2) 0.0380(16) Uani 0.601(4) 1 d PDU B 1
C3A C 0.9309(4) 0.8773(5) 0.8927(2) 0.0389(17) Uani 0.601(4) 1 d PDU B 1
C4A C 0.8861(5) 0.7288(5) 0.8798(2) 0.0364(13) Uani 0.601(4) 1 d PDU B 1
F1A F 0.7606(3) 0.8273(4) 0.84553(18) 0.0502(13) Uani 0.601(4) 1 d PDU B 1
F2A F 0.8240(4) 0.9382(4) 0.84726(17) 0.0558(14) Uani 0.601(4) 1 d PDU B 1
F3A F 0.8508(3) 0.8289(4) 0.81625(15) 0.0454(13) Uani 0.601(4) 1 d PDU B 1
F4A F 0.9155(3) 0.9512(4) 0.90795(18) 0.0514(13) Uani 0.601(4) 1 d PDU B 1
F5A F 0.9625(3) 0.8918(4) 0.86191(17) 0.0520(14) Uani 0.601(4) 1 d PDU B 1
F6A F 0.9747(3) 0.8388(4) 0.91714(18) 0.0559(14) Uani 0.601(4) 1 d PDU B 1
F7A F 0.9362(3) 0.7189(4) 0.85829(19) 0.0489(16) Uani 0.601(4) 1 d PDU B 1
F8A F 0.8330(3) 0.6835(4) 0.86518(18) 0.0376(13) Uani 0.601(4) 1 d PDU B 1
F9A F 0.9039(4) 0.6924(5) 0.9129(2) 0.0579(17) Uani 0.601(4) 1 d PDU B 1
O1C O 0.8249(5) 0.8282(10) 0.9116(3) 0.0329(8) Uani 0.399(4) 1 d PDU B 2
C1C C 0.8562(5) 0.8246(7) 0.8799(3) 0.0282(11) Uani 0.399(4) 1 d PDU B 2
C2C C 0.8035(6) 0.8428(7) 0.8453(3) 0.0380(16) Uani 0.399(4) 1 d PDU B 2
C3C C 0.9110(6) 0.8947(7) 0.8830(3) 0.0389(17) Uani 0.399(4) 1 d PDU B 2
C4C C 0.8885(6) 0.7374(7) 0.8746(3) 0.0364(13) Uani 0.399(4) 1 d PDU B 2
F1C F 0.7875(5) 0.9239(5) 0.8429(2) 0.0502(13) Uani 0.399(4) 1 d PDU B 2
F2C F 0.8247(6) 0.8216(7) 0.8125(3) 0.0558(14) Uani 0.399(4) 1 d PDU B 2
F3C F 0.7479(5) 0.7973(6) 0.8476(3) 0.0454(13) Uani 0.399(4) 1 d PDU B 2
F4C F 0.9660(5) 0.8726(6) 0.9068(3) 0.0514(13) Uani 0.399(4) 1 d PDU B 2
F5C F 0.9340(5) 0.9114(6) 0.8500(3) 0.0520(14) Uani 0.399(4) 1 d PDU B 2
F6C F 0.8877(5) 0.9651(6) 0.8958(3) 0.0559(14) Uani 0.399(4) 1 d PDU B 2
F7C F 0.8439(6) 0.6811(8) 0.8587(3) 0.0489(16) Uani 0.399(4) 1 d PDU B 2
F8C F 0.9343(5) 0.7393(6) 0.8496(3) 0.0376(13) Uani 0.399(4) 1 d PDU B 2
F9C F 0.9196(7) 0.7107(8) 0.9079(3) 0.0579(17) Uani 0.399(4) 1 d PDU B 2
O2A O 0.7319(5) 0.7044(5) 0.9229(3) 0.0438(12) Uani 0.555(3) 1 d PD B 1
C5A C 0.6778(4) 0.6507(5) 0.9169(2) 0.0420(19) Uani 0.555(3) 1 d PDU B 1
C6A C 0.6238(4) 0.6834(6) 0.8844(3) 0.048(2) Uani 0.555(3) 1 d PDU B 1
C7A C 0.6426(5) 0.6389(6) 0.9536(3) 0.053(2) Uani 0.555(3) 1 d PDU B 1
C8A C 0.7074(5) 0.5657(5) 0.9052(3) 0.0516(18) Uani 0.555(3) 1 d PDU B 1
F10A F 0.6543(4) 0.7135(6) 0.8555(2) 0.0726(17) Uani 0.555(3) 1 d PDU B 1
F11A F 0.5840(4) 0.6176(5) 0.8708(2) 0.0765(17) Uani 0.555(3) 1 d PDU B 1
F12A F 0.5829(3) 0.7393(4) 0.8967(2) 0.0643(14) Uani 0.555(3) 1 d PDU B 1
F13A F 0.5798(3) 0.6046(4) 0.9464(2) 0.0626(14) Uani 0.555(3) 1 d PDU B 1
F14A F 0.6326(4) 0.7147(4) 0.9694(2) 0.0556(13) Uani 0.555(3) 1 d PDU B 1
F15A F 0.6812(4) 0.5941(5) 0.9784(2) 0.080(2) Uani 0.555(3) 1 d PDU B 1
F16A F 0.7226(5) 0.5715(8) 0.8692(2) 0.068(2) Uani 0.555(3) 1 d PDU B 1
F17A F 0.6638(4) 0.5027(4) 0.9088(3) 0.0802(19) Uani 0.555(3) 1 d PDU B 1
F18A F 0.7661(4) 0.5481(5) 0.9269(3) 0.064(2) Uani 0.555(3) 1 d PDU B 1
O2C O 0.7321(7) 0.7040(5) 0.9277(4) 0.0438(12) Uani 0.445(3) 1 d PD B 2
C5C C 0.6931(5) 0.6333(6) 0.9284(3) 0.0420(19) Uani 0.445(3) 1 d PDU B 2
C6C C 0.6376(6) 0.6526(8) 0.9553(3) 0.048(2) Uani 0.445(3) 1 d PDU B 2
C7C C 0.7354(5) 0.5554(6) 0.9432(3) 0.053(2) Uani 0.445(3) 1 d PDU B 2
C8C C 0.6618(5) 0.6164(6) 0.8874(3) 0.0516(18) Uani 0.445(3) 1 d PDU B 2
F10C F 0.5902(4) 0.7018(6) 0.9373(3) 0.0726(17) Uani 0.445(3) 1 d PDU B 2
F11C F 0.6647(5) 0.6879(6) 0.9870(3) 0.0765(17) Uani 0.445(3) 1 d PDU B 2
F12C F 0.6082(4) 0.5808(5) 0.9655(3) 0.0643(14) Uani 0.445(3) 1 d PDU B 2
F13C F 0.7516(4) 0.5617(5) 0.9804(2) 0.0626(14) Uani 0.445(3) 1 d PDU B 2
F14C F 0.6997(4) 0.4841(4) 0.9358(2) 0.0556(13) Uani 0.445(3) 1 d PDU B 2
F15C F 0.7915(6) 0.5539(9) 0.9268(4) 0.080(2) Uani 0.445(3) 1 d PDU B 2
F16C F 0.6404(5) 0.6870(7) 0.8694(3) 0.068(2) Uani 0.445(3) 1 d PDU B 2
F17C F 0.6066(5) 0.5674(6) 0.8875(3) 0.0802(19) Uani 0.445(3) 1 d PDU B 2
F18C F 0.7053(6) 0.5781(8) 0.8664(4) 0.064(2) Uani 0.445(3) 1 d PDU B 2
O3A O 0.6880(6) 0.8687(8) 0.9181(4) 0.0465(10) Uani 0.394(3) 1 d PD B 1
C9A C 0.6447(5) 0.9310(7) 0.9244(3) 0.0366(18) Uani 0.394(3) 1 d PDU B 1
C10A C 0.6830(5) 1.0108(6) 0.9122(3) 0.052(3) Uani 0.394(3) 1 d PDU B 1
C11A C 0.6283(5) 0.9405(7) 0.9657(3) 0.054(4) Uani 0.394(3) 1 d PDU B 1
C12A C 0.5790(5) 0.9181(7) 0.8972(3) 0.045(3) Uani 0.394(3) 1 d PDU B 1
F19A F 0.7495(5) 1.0043(7) 0.9241(3) 0.0620(15) Uani 0.394(3) 1 d PDU B 1
F20A F 0.6562(6) 1.0798(6) 0.9241(3) 0.0713(18) Uani 0.394(3) 1 d PDU B 1
F21A F 0.6810(7) 1.0195(8) 0.8746(3) 0.0656(16) Uani 0.394(3) 1 d PDU B 1
F22A F 0.5720(5) 0.9904(6) 0.9677(2) 0.0547(13) Uani 0.394(3) 1 d PDU B 1
F23A F 0.6779(5) 0.9695(6) 0.9900(3) 0.0577(13) Uani 0.394(3) 1 d PDU B 1
F24A F 0.6130(5) 0.8680(5) 0.9800(2) 0.0481(12) Uani 0.394(3) 1 d PDU B 1
F25A F 0.5438(4) 0.9893(6) 0.8916(3) 0.0603(14) Uani 0.394(3) 1 d PDU B 1
F26A F 0.5377(4) 0.8620(7) 0.9111(3) 0.0612(16) Uani 0.394(3) 1 d PDU B 1
F27A F 0.5925(5) 0.8876(6) 0.8644(2) 0.0529(12) Uani 0.394(3) 1 d PDU B 1
O3C O 0.6870(4) 0.8712(5) 0.9206(3) 0.0465(10) Uani 0.606(3) 1 d PD B 2
C9C C 0.6614(4) 0.9513(5) 0.9211(2) 0.0366(18) Uani 0.606(3) 1 d PDU B 2
C10C C 0.6460(5) 0.9918(6) 0.8810(2) 0.055(3) Uani 0.606(3) 1 d PDU B 2
C11C C 0.7078(4) 1.0163(5) 0.9453(2) 0.046(2) Uani 0.606(3) 1 d PDU B 2
C12C C 0.5928(4) 0.9454(5) 0.9385(2) 0.052(2) Uani 0.606(3) 1 d PDU B 2
F19C F 0.6203(3) 0.9336(4) 0.85653(16) 0.0620(15) Uani 0.606(3) 1 d PDU B 2
F20C F 0.7055(3) 1.0145(5) 0.8689(2) 0.0713(18) Uani 0.606(3) 1 d PDU B 2
F21C F 0.6044(3) 1.0574(4) 0.87899(17) 0.0656(16) Uani 0.606(3) 1 d PDU B 2
F22C F 0.7014(4) 1.0010(4) 0.98176(14) 0.0547(13) Uani 0.606(3) 1 d PDU B 2
F23C F 0.6920(3) 1.0961(3) 0.93865(18) 0.0577(13) Uani 0.606(3) 1 d PDU B 2
F24C F 0.7698(3) 1.0047(4) 0.93995(16) 0.0481(12) Uani 0.606(3) 1 d PDU B 2
F25C F 0.5985(3) 0.8961(5) 0.96855(19) 0.0603(14) Uani 0.606(3) 1 d PDU B 2
F26C F 0.5447(3) 0.9152(5) 0.91273(19) 0.0612(16) Uani 0.606(3) 1 d PDU B 2
F27C F 0.5706(3) 1.0191(4) 0.95044(17) 0.0529(12) Uani 0.606(3) 1 d PDU B 2
O4A O 0.7721(4) 0.8258(6) 0.98252(17) 0.0384(9) Uani 0.620(3) 1 d PDU B 1
C13A C 0.8157(4) 0.8119(5) 1.0138(2) 0.0387(15) Uani 0.620(3) 1 d PDU B 1
C14A C 0.8875(4) 0.8406(6) 1.0077(2) 0.0522(19) Uani 0.620(3) 1 d PDU B 1
C15A C 0.7903(5) 0.8677(6) 1.0462(3) 0.0459(13) Uani 0.620(3) 1 d PDU B 1
C16A C 0.8161(4) 0.7181(5) 1.0255(2) 0.0508(19) Uani 0.620(3) 1 d PDU B 1
F28A F 0.9178(3) 0.7809(4) 0.98763(17) 0.0656(14) Uani 0.620(3) 1 d PDU B 1
F29A F 0.9275(3) 0.8493(5) 1.04024(17) 0.0726(15) Uani 0.620(3) 1 d PDU B 1
F30A F 0.8886(3) 0.9131(4) 0.98861(18) 0.0641(14) Uani 0.620(3) 1 d PDU B 1
F31A F 0.8192(3) 0.8414(4) 1.08007(16) 0.0511(14) Uani 0.620(3) 1 d PDU B 1
F32A F 0.8073(4) 0.9498(5) 1.0416(2) 0.0641(19) Uani 0.620(3) 1 d PDU B 1
F33A F 0.7239(3) 0.8648(4) 1.04604(19) 0.0515(14) Uani 0.620(3) 1 d PDU B 1
F34A F 0.8205(3) 0.6696(4) 0.99530(17) 0.0659(14) Uani 0.620(3) 1 d PDU B 1
F35A F 0.8641(4) 0.6991(5) 1.05205(19) 0.0817(17) Uani 0.620(3) 1 d PDU B 1
F36A F 0.7564(3) 0.7000(4) 1.03935(16) 0.0611(14) Uani 0.620(3) 1 d PDU B 1
O4C O 0.7778(7) 0.8311(11) 0.9826(2) 0.0384(9) Uani 0.380(3) 1 d PDU B 2
C13C C 0.8257(5) 0.8352(7) 1.0127(3) 0.0387(15) Uani 0.380(3) 1 d PDU B 2
C14C C 0.8846(6) 0.8929(8) 1.0051(3) 0.0522(19) Uani 0.380(3) 1 d PDU B 2
C15C C 0.7942(7) 0.8708(9) 1.0479(4) 0.0459(13) Uani 0.380(3) 1 d PDU B 2
C16C C 0.8534(6) 0.7461(7) 1.0222(3) 0.0508(19) Uani 0.380(3) 1 d PDU B 2
F28C F 0.9211(5) 0.9163(8) 1.0362(3) 0.0656(14) Uani 0.380(3) 1 d PDU B 2
F29C F 0.8595(6) 0.9619(7) 0.9857(3) 0.0726(15) Uani 0.380(3) 1 d PDU B 2
F30C F 0.9259(5) 0.8567(7) 0.9823(3) 0.0641(14) Uani 0.380(3) 1 d PDU B 2
F31C F 0.7855(6) 0.9541(7) 1.0435(3) 0.0511(14) Uani 0.380(3) 1 d PDU B 2
F32C F 0.8357(7) 0.8642(8) 1.0798(3) 0.0641(19) Uani 0.380(3) 1 d PDU B 2
F33C F 0.7358(5) 0.8346(7) 1.0503(3) 0.0515(14) Uani 0.380(3) 1 d PDU B 2
F34C F 0.8664(6) 0.7072(6) 0.9904(3) 0.0659(14) Uani 0.380(3) 1 d PDU B 2
F35C F 0.9151(6) 0.7495(8) 1.0426(3) 0.0817(17) Uani 0.380(3) 1 d PDU B 2
F36C F 0.8066(6) 0.7027(6) 1.0408(3) 0.0611(14) Uani 0.380(3) 1 d PDU B 2
C101 C 0.5886(3) 0.6589(3) 0.58909(13) 0.0400(12) Uani 1 1 d DU . .
H10A H 0.5646 0.7063 0.5753 0.048 Uiso 1 1 calc R . .
H10B H 0.5774 0.6065 0.5746 0.048 Uiso 1 1 calc R . .
C102 C 0.6622(3) 0.6735(4) 0.59175(14) 0.0420(12) Uani 1 1 d DU . .
H10C H 0.6862 0.6243 0.6040 0.050 Uiso 1 1 calc R . .
H10D H 0.6765 0.6790 0.5660 0.050 Uiso 1 1 calc R . .
O103 O 0.68077(17) 0.7469(2) 0.61265(10) 0.0405(8) Uani 1 1 d D . .
C104 C 0.7494(3) 0.7688(4) 0.61448(16) 0.0463(13) Uani 1 1 d DU . .
H10E H 0.7626 0.7745 0.5885 0.056 Uiso 1 1 calc R . .
H10F H 0.7771 0.7231 0.6273 0.056 Uiso 1 1 calc R . .
C105 C 0.7635(3) 0.8471(4) 0.63474(17) 0.0530(15) Uani 1 1 d DU . .
H10G H 0.8127 0.8598 0.6359 0.064 Uiso 1 1 calc R . .
H10H H 0.7384 0.8937 0.6210 0.064 Uiso 1 1 calc R . .
O106 O 0.74400(17) 0.8421(2) 0.67224(10) 0.0385(8) Uani 1 1 d D . .
C107 C 0.7632(3) 0.9117(4) 0.69551(17) 0.0518(15) Uani 1 1 d DU . .
H10I H 0.7397 0.9630 0.6850 0.062 Uiso 1 1 calc R . .
H10J H 0.8128 0.9211 0.6960 0.062 Uiso 1 1 calc R . .
C108 C 0.7460(3) 0.8972(4) 0.73364(16) 0.0495(14) Uani 1 1 d DU . .
H10K H 0.7723 0.8483 0.7447 0.059 Uiso 1 1 calc R . .
H10L H 0.7591 0.9473 0.7494 0.059 Uiso 1 1 calc R . .
O109 O 0.67589(17) 0.8815(2) 0.73441(10) 0.0385(8) Uani 1 1 d D . .
C110 C 0.6547(3) 0.8719(4) 0.77034(14) 0.0471(14) Uani 1 1 d DU . .
H11A H 0.6663 0.9234 0.7854 0.057 Uiso 1 1 calc R . .
H11B H 0.6792 0.8238 0.7833 0.057 Uiso 1 1 calc R . .
C111 C 0.5816(3) 0.8569(4) 0.76860(16) 0.0455(13) Uani 1 1 d DU . .
H11C H 0.5690 0.8473 0.7945 0.055 Uiso 1 1 calc R . .
H11D H 0.5570 0.9077 0.7583 0.055 Uiso 1 1 calc R . .
O112 O 0.56114(17) 0.7872(2) 0.74596(9) 0.0325(7) Uani 1 1 d D . .
C113 C 0.4925(3) 0.7660(4) 0.74483(15) 0.0417(12) Uani 1 1 d DU . .
H11E H 0.4646 0.8131 0.7333 0.050 Uiso 1 1 calc R . .
H11F H 0.4806 0.7580 0.7710 0.050 Uiso 1 1 calc R . .
C114 C 0.4763(3) 0.6886(3) 0.72297(13) 0.0399(12) Uani 1 1 d DU . .
H11G H 0.5014 0.6407 0.7357 0.048 Uiso 1 1 calc R . .
H11H H 0.4271 0.6767 0.7225 0.048 Uiso 1 1 calc R . .
O115 O 0.49302(17) 0.6946(2) 0.68601(9) 0.0368(8) Uani 1 1 d D . .
C116 C 0.4771(2) 0.6234(3) 0.66355(13) 0.0326(10) Uani 1 1 d DU . .
H11I H 0.4277 0.6122 0.6624 0.039 Uiso 1 1 calc R . .
H11J H 0.5014 0.5738 0.6753 0.039 Uiso 1 1 calc R . .
C117 C 0.4963(3) 0.6351(4) 0.62477(15) 0.0415(12) Uani 1 1 d DU . .
H11K H 0.4847 0.5835 0.6097 0.050 Uiso 1 1 calc R . .
H11L H 0.4701 0.6827 0.6125 0.050 Uiso 1 1 calc R . .
O118 O 0.56610(16) 0.6516(2) 0.62534(8) 0.0311(7) Uani 1 1 d D . .
C201 C 0.3393(3) 0.5563(4) 0.96036(19) 0.0427(16) Uani 0.810(2) 1 d PDU C 1
H20A H 0.3501 0.4954 0.9593 0.051 Uiso 0.810(2) 1 calc PR C 1
H20B H 0.3221 0.5683 0.9850 0.051 Uiso 0.810(2) 1 calc PR C 1
C202 C 0.4020(3) 0.6077(4) 0.95638(17) 0.0405(14) Uani 0.810(2) 1 d PDU C 1
H20C H 0.4389 0.5907 0.9759 0.049 Uiso 0.810(2) 1 calc PR C 1
H20D H 0.4176 0.5982 0.9311 0.049 Uiso 0.810(2) 1 calc PR C 1
O203 O 0.3858(2) 0.6938(3) 0.96080(12) 0.0369(9) Uani 0.810(2) 1 d PD C 1
C204 C 0.4428(3) 0.7478(4) 0.9600(2) 0.0417(16) Uani 0.810(2) 1 d PDU C 1
H20E H 0.4620 0.7418 0.9355 0.050 Uiso 0.810(2) 1 calc PR C 1
H20F H 0.4784 0.7321 0.9804 0.050 Uiso 0.810(2) 1 calc PR C 1
C205 C 0.4217(3) 0.8366(4) 0.96503(18) 0.0431(15) Uani 0.810(2) 1 d PDU C 1
H20G H 0.3980 0.8419 0.9881 0.052 Uiso 0.810(2) 1 calc PR C 1
H20H H 0.4620 0.8740 0.9677 0.052 Uiso 0.810(2) 1 calc PR C 1
O206 O 0.3772(2) 0.8598(3) 0.93256(12) 0.0379(10) Uani 0.810(2) 1 d PD C 1
C207 C 0.3618(4) 0.9475(4) 0.9313(2) 0.0445(19) Uani 0.810(2) 1 d PDU C 1
H20I H 0.4043 0.9805 0.9316 0.053 Uiso 0.810(2) 1 calc PR C 1
H20J H 0.3390 0.9635 0.9537 0.053 Uiso 0.810(2) 1 calc PR C 1
C208 C 0.3170(3) 0.9665(4) 0.89662(19) 0.0453(15) Uani 0.810(2) 1 d PDU C 1
H20K H 0.3086 1.0281 0.8947 0.054 Uiso 0.810(2) 1 calc PR C 1
H20L H 0.3388 0.9484 0.8741 0.054 Uiso 0.810(2) 1 calc PR C 1
O209 O 0.2542(2) 0.9228(3) 0.89804(12) 0.0383(10) Uani 0.810(2) 1 d PD C 1
C210 C 0.2056(4) 0.9410(5) 0.86685(18) 0.0458(16) Uani 0.810(2) 1 d PDU C 1
H21A H 0.2242 0.9250 0.8430 0.055 Uiso 0.810(2) 1 calc PR C 1
H21B H 0.1960 1.0023 0.8660 0.055 Uiso 0.810(2) 1 calc PR C 1
C211 C 0.1420(3) 0.8938(4) 0.87025(19) 0.0445(15) Uani 0.810(2) 1 d PDU C 1
H21C H 0.1245 0.9068 0.8947 0.053 Uiso 0.810(2) 1 calc PR C 1
H21D H 0.1069 0.9099 0.8496 0.053 Uiso 0.810(2) 1 calc PR C 1
O212 O 0.1570(2) 0.8070(3) 0.86805(12) 0.0400(10) Uani 0.810(2) 1 d PD C 1
C213 C 0.0981(3) 0.7568(5) 0.8714(2) 0.0480(16) Uani 0.810(2) 1 d PDU C 1
H21E H 0.0616 0.7727 0.8515 0.058 Uiso 0.810(2) 1 calc PR C 1
H21F H 0.0813 0.7669 0.8963 0.058 Uiso 0.810(2) 1 calc PR C 1
C214 C 0.1156(3) 0.6658(5) 0.8677(2) 0.0465(16) Uani 0.810(2) 1 d PDU C 1
H21G H 0.0741 0.6308 0.8678 0.056 Uiso 0.810(2) 1 calc PR C 1
H21H H 0.1350 0.6563 0.8434 0.056 Uiso 0.810(2) 1 calc PR C 1
O215 O 0.1634(2) 0.6430(3) 0.89827(12) 0.0396(10) Uani 0.810(2) 1 d PD C 1
C216 C 0.1787(4) 0.5548(4) 0.89866(19) 0.0439(15) Uani 0.810(2) 1 d PDU C 1
H21I H 0.1997 0.5394 0.8755 0.053 Uiso 0.810(2) 1 calc PR C 1
H21J H 0.1363 0.5217 0.8991 0.053 Uiso 0.810(2) 1 calc PR C 1
C217 C 0.2267(3) 0.5347(4) 0.93299(18) 0.0411(14) Uani 0.810(2) 1 d PDU C 1
H21K H 0.2068 0.5528 0.9561 0.049 Uiso 0.810(2) 1 calc PR C 1
H21L H 0.2349 0.4731 0.9346 0.049 Uiso 0.810(2) 1 calc PR C 1
O218 O 0.2887(2) 0.5778(3) 0.93012(11) 0.0357(9) Uani 0.810(2) 1 d PD C 1
C401 C 0.4197(10) 0.6597(12) 0.9557(8) 0.0427(16) Uani 0.190(2) 1 d PDU C 2
H40A H 0.4351 0.6576 0.9301 0.051 Uiso 0.190(2) 1 calc PR C 2
H40B H 0.4476 0.6195 0.9721 0.051 Uiso 0.190(2) 1 calc PR C 2
C402 C 0.4288(15) 0.7461(12) 0.9713(7) 0.0405(14) Uani 0.190(2) 1 d PDU C 2
H40C H 0.4083 0.7508 0.9955 0.049 Uiso 0.190(2) 1 calc PR C 2
H40D H 0.4778 0.7602 0.9760 0.049 Uiso 0.190(2) 1 calc PR C 2
O403 O 0.3956(9) 0.8018(10) 0.9437(5) 0.0369(9) Uani 0.190(2) 1 d PD C 2
C404 C 0.3992(13) 0.8864(12) 0.9567(7) 0.0417(16) Uani 0.190(2) 1 d PDU C 2
H40E H 0.4470 0.9011 0.9654 0.050 Uiso 0.190(2) 1 calc PR C 2
H40F H 0.3720 0.8927 0.9784 0.050 Uiso 0.190(2) 1 calc PR C 2
C405 C 0.3731(11) 0.943(2) 0.9262(10) 0.0431(15) Uani 0.190(2) 1 d PDU C 2
H40G H 0.3793 1.0027 0.9344 0.052 Uiso 0.190(2) 1 calc PR C 2
H40H H 0.3980 0.9344 0.9037 0.052 Uiso 0.190(2) 1 calc PR C 2
O406 O 0.3024(8) 0.9252(11) 0.9170(5) 0.0379(10) Uani 0.190(2) 1 d PD C 2
C407 C 0.2726(10) 0.9762(15) 0.8872(7) 0.0445(19) Uani 0.190(2) 1 d PDU C 2
H40I H 0.2929 0.9626 0.8636 0.053 Uiso 0.190(2) 1 calc PR C 2
H40J H 0.2819 1.0364 0.8932 0.053 Uiso 0.190(2) 1 calc PR C 2
C408 C 0.1988(10) 0.9621(12) 0.8815(9) 0.0453(15) Uani 0.190(2) 1 d PDU C 2
H40K H 0.1783 0.9715 0.9054 0.054 Uiso 0.190(2) 1 calc PR C 2
H40L H 0.1773 1.0014 0.8621 0.054 Uiso 0.190(2) 1 calc PR C 2
O409 O 0.1888(9) 0.8758(10) 0.8691(5) 0.0383(10) Uani 0.190(2) 1 d PD C 2
C410 C 0.1201(11) 0.8517(12) 0.8635(8) 0.0458(16) Uani 0.190(2) 1 d PDU C 2
H41A H 0.0963 0.8878 0.8436 0.055 Uiso 0.190(2) 1 calc PR C 2
H41B H 0.0990 0.8615 0.8872 0.055 Uiso 0.190(2) 1 calc PR C 2
C411 C 0.1107(14) 0.7636(12) 0.8525(7) 0.0445(15) Uani 0.190(2) 1 d PDU C 2
H41C H 0.0616 0.7507 0.8478 0.053 Uiso 0.190(2) 1 calc PR C 2
H41D H 0.1319 0.7527 0.8290 0.053 Uiso 0.190(2) 1 calc PR C 2
O412 O 0.1410(9) 0.7122(10) 0.8820(5) 0.0400(10) Uani 0.190(2) 1 d PD C 2
C413 C 0.1272(14) 0.6258(12) 0.8765(7) 0.0480(16) Uani 0.190(2) 1 d PDU C 2
H41E H 0.1455 0.6066 0.8530 0.058 Uiso 0.190(2) 1 calc PR C 2
H41F H 0.0774 0.6168 0.8733 0.058 Uiso 0.190(2) 1 calc PR C 2
C414 C 0.1578(9) 0.5750(18) 0.9087(8) 0.0465(16) Uani 0.190(2) 1 d PDU C 2
H41G H 0.1408 0.5949 0.9325 0.056 Uiso 0.190(2) 1 calc PR C 2
H41H H 0.1449 0.5150 0.9050 0.056 Uiso 0.190(2) 1 calc PR C 2
O415 O 0.2293(7) 0.5834(11) 0.9113(5) 0.0396(10) Uani 0.190(2) 1 d PD C 2
C416 C 0.2634(10) 0.5350(16) 0.9405(7) 0.0439(15) Uani 0.190(2) 1 d PDU C 2
H41I H 0.2546 0.4743 0.9353 0.053 Uiso 0.190(2) 1 calc PR C 2
H41J H 0.2454 0.5490 0.9647 0.053 Uiso 0.190(2) 1 calc PR C 2
C417 C 0.3380(11) 0.5507(12) 0.9440(9) 0.0411(14) Uani 0.190(2) 1 d PDU C 2
H41K H 0.3612 0.5135 0.9637 0.049 Uiso 0.190(2) 1 calc PR C 2
H41L H 0.3563 0.5381 0.9197 0.049 Uiso 0.190(2) 1 calc PR C 2
O418 O 0.3502(8) 0.6364(10) 0.9539(5) 0.0357(9) Uani 0.190(2) 1 d PD C 2
F501 F 0.6436(2) 0.1540(4) 0.72539(14) 0.0554(12) Uani 0.692(6) 1 d PD D 1
C501 C 0.7047(2) 0.1385(4) 0.74263(14) 0.0331(15) Uani 0.692(6) 1 d PGDU D 1
C502 C 0.7109(2) 0.1239(4) 0.78141(14) 0.0340(16) Uani 0.692(6) 1 d PGDU D 1
H50A H 0.6717 0.1247 0.7947 0.041 Uiso 0.692(6) 1 calc PR D 1
C503 C 0.7745(3) 0.1082(5) 0.80069(12) 0.0375(16) Uani 0.692(6) 1 d PGDU D 1
H50B H 0.7787 0.0982 0.8272 0.045 Uiso 0.692(6) 1 calc PR D 1
C504 C 0.8319(2) 0.1070(5) 0.78119(17) 0.0358(16) Uani 0.692(6) 1 d PGDU D 1
H50C H 0.8753 0.0963 0.7944 0.043 Uiso 0.692(6) 1 calc PR D 1
C505 C 0.8256(2) 0.1216(5) 0.74241(17) 0.0338(15) Uani 0.692(6) 1 d PGDU D 1
H50D H 0.8649 0.1208 0.7291 0.041 Uiso 0.692(6) 1 calc PR D 1
C506 C 0.7621(2) 0.1373(4) 0.72313(12) 0.0327(15) Uani 0.692(6) 1 d PGDU D 1
H50E H 0.7578 0.1473 0.6966 0.039 Uiso 0.692(6) 1 calc PR D 1
F511 F 0.8671(5) 0.1083(8) 0.7192(3) 0.0554(12) Uani 0.308(6) 1 d PD D 2
C511 C 0.8152(6) 0.1232(12) 0.7370(4) 0.0331(15) Uani 0.308(6) 1 d PGDU D 2
C512 C 0.7493(7) 0.1474(11) 0.7238(3) 0.0340(16) Uani 0.308(6) 1 d PGDU D 2
H51A H 0.7376 0.1575 0.6976 0.041 Uiso 0.308(6) 1 calc PR D 2
C513 C 0.7007(5) 0.1569(11) 0.7491(4) 0.0375(16) Uani 0.308(6) 1 d PGDU D 2
H51B H 0.6557 0.1735 0.7401 0.045 Uiso 0.308(6) 1 calc PR D 2
C514 C 0.7179(7) 0.1423(11) 0.7875(4) 0.0358(16) Uani 0.308(6) 1 d PGDU D 2
H51C H 0.6847 0.1488 0.8047 0.043 Uiso 0.308(6) 1 calc PR D 2
C515 C 0.7837(7) 0.1181(13) 0.8006(3) 0.0338(15) Uani 0.308(6) 1 d PGDU D 2
H51D H 0.7955 0.1080 0.8268 0.041 Uiso 0.308(6) 1 calc PR D 2
C516 C 0.8324(6) 0.1086(13) 0.7754(4) 0.0327(15) Uani 0.308(6) 1 d PGDU D 2
H51E H 0.8774 0.0920 0.7843 0.039 Uiso 0.308(6) 1 calc PR D 2
F601 F 0.4995(4) 0.8385(4) 0.57611(17) 0.0678(15) Uani 0.580(6) 1 d PD E 1
C601 C 0.5206(3) 0.8878(5) 0.60406(17) 0.0304(17) Uani 0.580(6) 1 d PGDU E 1
C602 C 0.4778(4) 0.8939(6) 0.6326(2) 0.0314(17) Uani 0.580(6) 1 d PGDU E 1
H60A H 0.4366 0.8626 0.6308 0.038 Uiso 0.580(6) 1 calc PR E 1
C603 C 0.4952(5) 0.9458(7) 0.6636(2) 0.0343(17) Uani 0.580(6) 1 d PGDU E 1
H60B H 0.4660 0.9499 0.6831 0.041 Uiso 0.580(6) 1 calc PR E 1
C604 C 0.5555(5) 0.9915(6) 0.66618(19) 0.0355(17) Uani 0.580(6) 1 d PGDU E 1
H60C H 0.5674 1.0270 0.6874 0.043 Uiso 0.580(6) 1 calc PR E 1
C605 C 0.5983(4) 0.9855(6) 0.6377(2) 0.0308(16) Uani 0.580(6) 1 d PGDU E 1
H60D H 0.6395 1.0168 0.6394 0.037 Uiso 0.580(6) 1 calc PR E 1
C606 C 0.5809(3) 0.9336(5) 0.60661(17) 0.0291(16) Uani 0.580(6) 1 d PGDU E 1
H60E H 0.6102 0.9295 0.5871 0.035 Uiso 0.580(6) 1 calc PR E 1
F611 F 0.5980(5) 0.9181(6) 0.5746(2) 0.0678(15) Uani 0.420(6) 1 d PD E 2
C611 C 0.5617(5) 0.9264(8) 0.6030(3) 0.0304(17) Uani 0.420(6) 1 d PGDU E 2
C612 C 0.5029(5) 0.8829(7) 0.6092(3) 0.0314(17) Uani 0.420(6) 1 d PGDU E 2
H61A H 0.4835 0.8437 0.5909 0.038 Uiso 0.420(6) 1 calc PR E 2
C613 C 0.4724(6) 0.8968(9) 0.6422(3) 0.0343(17) Uani 0.420(6) 1 d PGDU E 2
H61B H 0.4322 0.8671 0.6465 0.041 Uiso 0.420(6) 1 calc PR E 2
C614 C 0.5008(7) 0.9542(10) 0.6689(3) 0.0355(17) Uani 0.420(6) 1 d PGDU E 2
H61C H 0.4800 0.9637 0.6914 0.043 Uiso 0.420(6) 1 calc PR E 2
C615 C 0.5596(7) 0.9977(9) 0.6626(3) 0.0308(16) Uani 0.420(6) 1 d PGDU E 2
H61D H 0.5790 1.0370 0.6809 0.037 Uiso 0.420(6) 1 calc PR E 2
C616 C 0.5901(6) 0.9838(9) 0.6297(3) 0.0291(16) Uani 0.420(6) 1 d PGDU E 2
H61E H 0.6303 1.0136 0.6254 0.035 Uiso 0.420(6) 1 calc PR E 2
F701 F 0.4536(2) 0.8152(3) 0.84742(13) 0.0632(13) Uani 0.780(6) 1 d PD F 1
C701 C 0.3998(2) 0.7685(3) 0.83956(14) 0.0342(15) Uani 0.780(6) 1 d PGDU F 1
C702 C 0.3389(2) 0.7952(3) 0.82005(17) 0.0305(14) Uani 0.780(6) 1 d PGDU F 1
H70A H 0.3335 0.8525 0.8124 0.037 Uiso 0.780(6) 1 calc PR F 1
C703 C 0.2861(2) 0.7381(3) 0.8118(2) 0.0320(14) Uani 0.780(6) 1 d PGDU F 1
H70B H 0.2445 0.7564 0.7985 0.038 Uiso 0.780(6) 1 calc PR F 1
C704 C 0.2940(2) 0.6544(3) 0.8230(2) 0.0349(15) Uani 0.780(6) 1 d PGDU F 1
H70C H 0.2579 0.6154 0.8174 0.042 Uiso 0.780(6) 1 calc PR F 1
C705 C 0.3548(3) 0.6277(3) 0.8426(2) 0.0359(14) Uani 0.780(6) 1 d PGDU F 1
H70D H 0.3603 0.5704 0.8503 0.043 Uiso 0.780(6) 1 calc PR F 1
C706 C 0.4077(2) 0.6847(3) 0.85082(16) 0.0360(15) Uani 0.780(6) 1 d PGDU F 1
H70E H 0.4493 0.6665 0.8642 0.043 Uiso 0.780(6) 1 calc PR F 1
F711 F 0.4645(7) 0.6553(12) 0.8698(4) 0.0632(13) Uani 0.220(6) 1 d PD F 2
C711 C 0.4014(8) 0.6636(14) 0.8528(6) 0.0342(15) Uani 0.220(6) 1 d PGDU F 2
C712 C 0.4080(9) 0.7490(14) 0.8449(6) 0.0305(14) Uani 0.220(6) 1 d PGDU F 2
H71A H 0.4493 0.7775 0.8528 0.037 Uiso 0.220(6) 1 calc PR F 2
C713 C 0.3542(13) 0.7926(12) 0.8255(8) 0.0320(14) Uani 0.220(6) 1 d PGDU F 2
H71B H 0.3588 0.8509 0.8201 0.038 Uiso 0.220(6) 1 calc PR F 2
C714 C 0.2938(11) 0.7508(16) 0.8139(9) 0.0349(15) Uani 0.220(6) 1 d PGDU F 2
H71C H 0.2570 0.7806 0.8006 0.042 Uiso 0.220(6) 1 calc PR F 2
C715 C 0.2871(9) 0.6654(16) 0.8218(10) 0.0359(14) Uani 0.220(6) 1 d PGDU F 2
H71D H 0.2458 0.6369 0.8139 0.043 Uiso 0.220(6) 1 calc PR F 2
C716 C 0.3409(11) 0.6219(12) 0.8413(9) 0.0360(15) Uani 0.220(6) 1 d PGDU F 2
H71E H 0.3364 0.5635 0.8467 0.043 Uiso 0.220(6) 1 calc PR F 2
F801 F 0.7914(4) 0.3812(4) 0.9726(2) 0.107(2) Uani 0.721(6) 1 d PDU G 1
C801 C 0.8130(3) 0.3104(3) 0.98947(15) 0.0457(16) Uani 0.721(6) 1 d PGDU G 1
C802 C 0.7646(2) 0.2538(4) 0.99984(17) 0.0493(16) Uani 0.721(6) 1 d PGDU G 1
H80A H 0.7176 0.2674 0.9955 0.059 Uiso 0.721(6) 1 calc PR G 1
C803 C 0.7848(3) 0.1773(3) 1.01656(17) 0.0465(16) Uani 0.721(6) 1 d PGDU G 1
H80B H 0.7517 0.1386 1.0236 0.056 Uiso 0.721(6) 1 calc PR G 1
C804 C 0.8535(3) 0.1574(3) 1.02290(17) 0.0546(18) Uani 0.721(6) 1 d PGDU G 1
H80C H 0.8674 0.1051 1.0343 0.065 Uiso 0.721(6) 1 calc PR G 1
C805 C 0.9020(2) 0.2140(4) 1.01254(18) 0.0553(18) Uani 0.721(6) 1 d PGDU G 1
H80D H 0.9489 0.2004 1.0169 0.066 Uiso 0.721(6) 1 calc PR G 1
C806 C 0.8817(2) 0.2905(3) 0.99582(17) 0.0505(17) Uani 0.721(6) 1 d PGDU G 1
H80E H 0.9148 0.3292 0.9887 0.061 Uiso 0.721(6) 1 calc PR G 1
F811 F 0.9167(9) 0.1139(10) 1.0360(5) 0.107(2) Uani 0.279(6) 1 d PDU G 2
C811 C 0.8763(6) 0.1752(7) 1.0219(4) 0.0457(16) Uani 0.279(6) 1 d PGDU G 2
C812 C 0.8988(6) 0.2522(8) 1.0092(5) 0.0493(16) Uani 0.279(6) 1 d PGDU G 2
H81A H 0.9461 0.2637 1.0106 0.059 Uiso 0.279(6) 1 calc PR G 2
C813 C 0.8521(8) 0.3123(7) 0.9945(4) 0.0465(16) Uani 0.279(6) 1 d PGDU G 2
H81B H 0.8675 0.3649 0.9858 0.056 Uiso 0.279(6) 1 calc PR G 2
C814 C 0.7828(7) 0.2954(9) 0.9925(4) 0.0546(18) Uani 0.279(6) 1 d PGDU G 2
H81C H 0.7509 0.3364 0.9824 0.065 Uiso 0.279(6) 1 calc PR G 2
C815 C 0.7603(5) 0.2183(10) 1.0051(5) 0.0553(18) Uani 0.279(6) 1 d PGDU G 2
H81D H 0.7129 0.2068 1.0038 0.066 Uiso 0.279(6) 1 calc PR G 2
C816 C 0.8070(7) 0.1582(8) 1.0198(5) 0.0505(17) Uani 0.279(6) 1 d PGDU G 2
H81E H 0.7916 0.1056 1.0285 0.061 Uiso 0.279(6) 1 calc PR G 2
C901 C 0.9814(4) 0.4660(4) 1.02980(18) 0.0622(17) Uani 1 1 d DU . .
H901 H 0.9706 0.4385 1.0522 0.075 Uiso 0.50 1 calc PR H 1
F901 F 0.9634(5) 0.4286(6) 1.0616(2) 0.087(3) Uani 0.50 1 d PD I 2
C902 C 0.9358(3) 0.5210(4) 1.0122(2) 0.0616(17) Uani 1 1 d DU I .
H902 H 0.8930 0.5343 1.0207 0.074 Uiso 1 1 calc R . .
C903 C 0.9573(4) 0.5514(4) 0.9836(2) 0.0661(18) Uani 1 1 d DU . .
H903 H 0.9286 0.5908 0.9695 0.079 Uiso 1 1 calc R I .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ga1 0.0233(2) 0.0269(2) 0.0282(2) 0.00072(19) 0.00193(19) -0.00014(18)
Ga2 0.0301(3) 0.0362(3) 0.0270(3) -0.0024(2) 0.0053(2) 0.0005(2)
Al1 0.0174(6) 0.0195(5) 0.0173(5) -0.0011(4) 0.0045(4) 0.0006(4)
O1 0.0193(14) 0.0290(15) 0.0239(14) -0.0013(12) 0.0034(11) 0.0042(11)
C1 0.020(2) 0.036(2) 0.026(2) -0.0037(17) 0.0030(17) 0.0044(17)
C2 0.025(2) 0.044(3) 0.038(3) -0.004(2) -0.003(2) 0.008(2)
C3 0.029(2) 0.043(3) 0.046(3) 0.003(2) 0.012(2) -0.001(2)
C4 0.025(2) 0.054(3) 0.037(3) -0.011(2) 0.008(2) 0.003(2)
F1 0.0391(16) 0.0526(18) 0.0329(15) 0.0030(13) -0.0065(12) 0.0106(13)
F2 0.0208(14) 0.060(2) 0.062(2) -0.0046(16) -0.0021(13) 0.0105(13)
F3 0.0402(16) 0.0309(15) 0.064(2) -0.0049(14) 0.0005(14) 0.0120(12)
F4 0.0334(16) 0.061(2) 0.063(2) 0.0033(16) 0.0218(15) -0.0068(14)
F5 0.0408(17) 0.0372(16) 0.064(2) 0.0130(14) 0.0156(15) 0.0022(13)
F6 0.0390(16) 0.0446(17) 0.0508(18) -0.0172(14) 0.0060(14) -0.0086(13)
F7 0.0326(16) 0.085(2) 0.0440(17) -0.0219(16) 0.0123(13) 0.0123(16)
F8 0.0408(17) 0.079(2) 0.0280(15) 0.0082(15) 0.0114(13) 0.0078(16)
F9 0.0337(15) 0.0556(18) 0.0426(16) -0.0234(14) 0.0003(13) 0.0071(13)
O2 0.0307(16) 0.0231(14) 0.0271(15) 0.0009(12) 0.0128(13) -0.0032(12)
C5 0.036(2) 0.027(2) 0.025(2) 0.0009(17) 0.0112(18) -0.0056(18)
C6 0.048(3) 0.032(2) 0.031(2) 0.0075(19) 0.007(2) -0.008(2)
C7 0.049(3) 0.036(3) 0.034(3) -0.002(2) 0.022(2) -0.010(2)
C8 0.042(3) 0.026(2) 0.031(2) 0.0005(18) 0.008(2) -0.0040(19)
F10 0.0456(17) 0.0350(15) 0.0485(17) 0.0074(13) 0.0071(14) 0.0080(13)
F11 0.067(2) 0.0405(16) 0.0369(16) 0.0156(13) 0.0024(15) -0.0107(15)
F12 0.0508(18) 0.0406(16) 0.0347(15) 0.0050(12) -0.0031(13) -0.0118(13)
F13 0.068(2) 0.0474(17) 0.0308(15) -0.0077(13) 0.0237(14) -0.0158(15)
F14 0.064(2) 0.0434(17) 0.0480(18) 0.0005(14) 0.0310(15) -0.0222(15)
F15 0.0372(16) 0.0483(17) 0.0541(18) -0.0027(14) 0.0237(14) -0.0040(13)
F16 0.074(2) 0.0258(14) 0.0374(16) 0.0011(12) 0.0134(15) -0.0105(14)
F17 0.0405(17) 0.0470(17) 0.0409(16) -0.0063(13) 0.0035(13) -0.0107(13)
F18 0.0521(17) 0.0302(14) 0.0278(13) -0.0009(11) 0.0140(12) 0.0031(12)
O3 0.0248(16) 0.0252(16) 0.0183(14) -0.0011(12) 0.0015(12) 0.0017(13)
C9 0.025(3) 0.033(2) 0.020(2) -0.0013(17) 0.0009(19) 0.0024(19)
C10 0.043(4) 0.042(4) 0.027(3) 0.000(3) -0.001(3) 0.002(3)
C11 0.030(3) 0.039(3) 0.023(3) -0.001(3) -0.005(3) 0.007(3)
C12 0.028(3) 0.045(4) 0.030(3) -0.006(3) -0.004(3) -0.002(3)
F19 0.056(3) 0.036(2) 0.029(2) -0.0059(17) 0.0087(19) -0.0010(19)
F20 0.051(3) 0.069(3) 0.033(2) -0.003(2) 0.015(2) 0.007(2)
F21 0.068(4) 0.042(2) 0.026(2) -0.0031(17) -0.017(2) -0.012(2)
F22 0.044(2) 0.036(2) 0.052(3) 0.0023(19) 0.004(2) 0.0042(18)
F23 0.048(3) 0.052(3) 0.020(2) 0.0116(19) 0.0019(19) 0.011(2)
F24 0.050(3) 0.038(2) 0.047(2) 0.0002(19) -0.001(2) 0.0123(19)
F25 0.031(2) 0.046(2) 0.045(2) -0.007(2) 0.0041(18) 0.0069(19)
F26 0.036(2) 0.071(3) 0.049(3) 0.008(2) -0.003(2) -0.027(2)
F27 0.033(2) 0.069(3) 0.027(3) -0.001(2) -0.0027(19) 0.010(2)
O3B 0.0248(16) 0.0252(16) 0.0183(14) -0.0011(12) 0.0015(12) 0.0017(13)
C9B 0.025(3) 0.033(2) 0.020(2) -0.0013(17) 0.0009(19) 0.0024(19)
C10B 0.043(4) 0.042(4) 0.027(3) 0.000(3) -0.001(3) 0.002(3)
C11B 0.030(3) 0.039(3) 0.023(3) -0.001(3) -0.005(3) 0.007(3)
C12B 0.028(3) 0.045(4) 0.030(3) -0.006(3) -0.004(3) -0.002(3)
F19B 0.056(3) 0.036(2) 0.029(2) -0.0059(17) 0.0087(19) -0.0010(19)
F20B 0.051(3) 0.069(3) 0.033(2) -0.003(2) 0.015(2) 0.007(2)
F21B 0.068(4) 0.042(2) 0.026(2) -0.0031(17) -0.017(2) -0.012(2)
F22B 0.044(2) 0.036(2) 0.052(3) 0.0023(19) 0.004(2) 0.0042(18)
F23B 0.048(3) 0.052(3) 0.020(2) 0.0116(19) 0.0019(19) 0.011(2)
F24B 0.050(3) 0.038(2) 0.047(2) 0.0002(19) -0.001(2) 0.0123(19)
F25B 0.031(2) 0.046(2) 0.045(2) -0.007(2) 0.0041(18) 0.0069(19)
F26B 0.036(2) 0.071(3) 0.049(3) 0.008(2) -0.003(2) -0.027(2)
F27B 0.033(2) 0.069(3) 0.027(3) -0.001(2) -0.0027(19) 0.010(2)
O4 0.0237(14) 0.0207(12) 0.0212(12) -0.0019(10) 0.0051(11) 0.0010(10)
C13 0.0264(19) 0.0230(17) 0.0260(18) -0.0042(15) 0.0049(16) 0.0031(15)
C14 0.039(3) 0.028(2) 0.030(2) -0.0043(18) 0.005(2) 0.003(2)
C15 0.032(3) 0.035(3) 0.033(2) -0.010(2) 0.001(2) 0.002(2)
C16 0.031(2) 0.031(3) 0.035(3) -0.008(2) 0.010(2) -0.001(2)
F28 0.067(2) 0.043(2) 0.053(2) -0.0055(17) -0.0083(19) 0.0142(19)
F29 0.080(3) 0.037(2) 0.048(2) 0.0022(17) 0.025(2) -0.004(2)
F30 0.040(2) 0.0217(16) 0.035(2) -0.0065(14) 0.0061(16) 0.0011(15)
F31 0.053(2) 0.041(2) 0.040(2) -0.0002(17) -0.0078(18) 0.0121(18)
F32 0.037(2) 0.058(2) 0.059(2) -0.0266(19) 0.0059(18) -0.0100(17)
F33 0.039(2) 0.042(2) 0.0250(17) -0.0114(15) -0.0060(17) 0.0042(18)
F34 0.0280(18) 0.054(2) 0.053(2) -0.0159(18) 0.0060(18) 0.0024(17)
F35 0.055(2) 0.0358(18) 0.0409(19) -0.0023(15) 0.0255(17) -0.0055(17)
F36 0.044(2) 0.0414(16) 0.052(2) -0.0147(16) 0.0209(17) 0.0048(15)
O4B 0.0237(14) 0.0207(12) 0.0212(12) -0.0019(10) 0.0051(11) 0.0010(10)
C13B 0.0264(19) 0.0230(17) 0.0260(18) -0.0042(15) 0.0049(16) 0.0031(15)
C14B 0.039(3) 0.028(2) 0.030(2) -0.0043(18) 0.005(2) 0.003(2)
C15B 0.032(3) 0.035(3) 0.033(2) -0.010(2) 0.001(2) 0.002(2)
C16B 0.031(2) 0.031(3) 0.035(3) -0.008(2) 0.010(2) -0.001(2)
F28B 0.067(2) 0.043(2) 0.053(2) -0.0055(17) -0.0083(19) 0.0142(19)
F29B 0.080(3) 0.037(2) 0.048(2) 0.0022(17) 0.025(2) -0.004(2)
F30B 0.040(2) 0.0217(16) 0.035(2) -0.0065(14) 0.0061(16) 0.0011(15)
F31B 0.053(2) 0.041(2) 0.040(2) -0.0002(17) -0.0078(18) 0.0121(18)
F32B 0.037(2) 0.058(2) 0.059(2) -0.0266(19) 0.0059(18) -0.0100(17)
F33B 0.039(2) 0.042(2) 0.0250(17) -0.0114(15) -0.0060(17) 0.0042(18)
F34B 0.0280(18) 0.054(2) 0.053(2) -0.0159(18) 0.0060(18) 0.0024(17)
F35B 0.055(2) 0.0358(18) 0.0409(19) -0.0023(15) 0.0255(17) -0.0055(17)
F36B 0.044(2) 0.0414(16) 0.052(2) -0.0147(16) 0.0209(17) 0.0048(15)
Al1A 0.0198(6) 0.0359(7) 0.0213(6) -0.0028(5) 0.0054(5) -0.0026(5)
O1A 0.0290(16) 0.0468(18) 0.0246(16) 0.0009(14) 0.0109(13) -0.0026(14)
C1A 0.027(2) 0.033(2) 0.026(2) -0.0018(17) 0.0077(18) -0.0001(17)
C2A 0.041(3) 0.042(3) 0.032(2) 0.003(2) 0.007(2) 0.001(3)
C3A 0.041(3) 0.041(3) 0.036(3) -0.004(2) 0.010(2) -0.003(3)
C4A 0.033(2) 0.037(2) 0.039(3) -0.004(2) 0.005(2) 0.0017(19)
F1A 0.051(3) 0.054(2) 0.043(2) 0.002(2) -0.008(2) 0.013(2)
F2A 0.062(3) 0.058(2) 0.050(2) 0.008(2) 0.013(2) 0.005(2)
F3A 0.050(2) 0.061(3) 0.0260(19) 0.0001(18) 0.0092(18) 0.008(2)
F4A 0.048(2) 0.047(2) 0.061(3) -0.017(2) 0.015(2) -0.0145(19)
F5A 0.048(3) 0.059(2) 0.053(3) 0.000(2) 0.025(2) -0.012(2)
F6A 0.046(2) 0.063(3) 0.059(3) -0.011(2) 0.006(2) -0.006(2)
F7A 0.047(2) 0.046(3) 0.056(3) 0.000(2) 0.014(2) 0.002(2)
F8A 0.034(2) 0.036(2) 0.045(2) -0.0167(18) 0.0188(18) -0.0027(17)
F9A 0.061(3) 0.056(3) 0.055(2) 0.011(2) -0.001(2) 0.016(2)
O1C 0.0290(16) 0.0468(18) 0.0246(16) 0.0009(14) 0.0109(13) -0.0026(14)
C1C 0.027(2) 0.033(2) 0.026(2) -0.0018(17) 0.0077(18) -0.0001(17)
C2C 0.041(3) 0.042(3) 0.032(2) 0.003(2) 0.007(2) 0.001(3)
C3C 0.041(3) 0.041(3) 0.036(3) -0.004(2) 0.010(2) -0.003(3)
C4C 0.033(2) 0.037(2) 0.039(3) -0.004(2) 0.005(2) 0.0017(19)
F1C 0.051(3) 0.054(2) 0.043(2) 0.002(2) -0.008(2) 0.013(2)
F2C 0.062(3) 0.058(2) 0.050(2) 0.008(2) 0.013(2) 0.005(2)
F3C 0.050(2) 0.061(3) 0.0260(19) 0.0001(18) 0.0092(18) 0.008(2)
F4C 0.048(2) 0.047(2) 0.061(3) -0.017(2) 0.015(2) -0.0145(19)
F5C 0.048(3) 0.059(2) 0.053(3) 0.000(2) 0.025(2) -0.012(2)
F6C 0.046(2) 0.063(3) 0.059(3) -0.011(2) 0.006(2) -0.006(2)
F7C 0.047(2) 0.046(3) 0.056(3) 0.000(2) 0.014(2) 0.002(2)
F8C 0.034(2) 0.036(2) 0.045(2) -0.0167(18) 0.0188(18) -0.0027(17)
F9C 0.061(3) 0.056(3) 0.055(2) 0.011(2) -0.001(2) 0.016(2)
O2A 0.051(2) 0.0342(19) 0.050(3) -0.0128(17) 0.023(2) -0.0109(16)
C5A 0.039(4) 0.042(4) 0.049(5) -0.005(3) 0.021(3) -0.011(3)
C6A 0.030(4) 0.048(5) 0.067(5) -0.012(4) 0.005(4) 0.001(3)
C7A 0.054(5) 0.052(5) 0.058(4) 0.015(4) 0.032(4) -0.005(4)
C8A 0.054(5) 0.039(4) 0.063(4) 0.001(3) 0.009(4) -0.011(3)
F10A 0.050(3) 0.088(4) 0.081(4) -0.014(3) 0.014(3) -0.015(3)
F11A 0.069(4) 0.071(4) 0.092(4) -0.029(3) 0.019(3) -0.013(3)
F12A 0.038(3) 0.069(3) 0.087(4) -0.005(3) 0.010(3) -0.006(2)
F13A 0.050(3) 0.063(3) 0.078(4) -0.001(3) 0.021(3) -0.007(2)
F14A 0.065(3) 0.045(3) 0.063(3) -0.004(2) 0.033(3) -0.001(2)
F15A 0.096(5) 0.068(4) 0.082(4) 0.027(3) 0.038(4) 0.001(4)
F16A 0.058(4) 0.091(5) 0.058(4) -0.024(3) 0.016(3) -0.013(3)
F17A 0.064(4) 0.047(3) 0.132(6) -0.014(3) 0.021(4) -0.025(3)
F18A 0.080(5) 0.040(3) 0.075(4) -0.001(3) 0.016(4) -0.015(3)
O2C 0.051(2) 0.0342(19) 0.050(3) -0.0128(17) 0.023(2) -0.0109(16)
C5C 0.039(4) 0.042(4) 0.049(5) -0.005(3) 0.021(3) -0.011(3)
C6C 0.030(4) 0.048(5) 0.067(5) -0.012(4) 0.005(4) 0.001(3)
C7C 0.054(5) 0.052(5) 0.058(4) 0.015(4) 0.032(4) -0.005(4)
C8C 0.054(5) 0.039(4) 0.063(4) 0.001(3) 0.009(4) -0.011(3)
F10C 0.050(3) 0.088(4) 0.081(4) -0.014(3) 0.014(3) -0.015(3)
F11C 0.069(4) 0.071(4) 0.092(4) -0.029(3) 0.019(3) -0.013(3)
F12C 0.038(3) 0.069(3) 0.087(4) -0.005(3) 0.010(3) -0.006(2)
F13C 0.050(3) 0.063(3) 0.078(4) -0.001(3) 0.021(3) -0.007(2)
F14C 0.065(3) 0.045(3) 0.063(3) -0.004(2) 0.033(3) -0.001(2)
F15C 0.096(5) 0.068(4) 0.082(4) 0.027(3) 0.038(4) 0.001(4)
F16C 0.058(4) 0.091(5) 0.058(4) -0.024(3) 0.016(3) -0.013(3)
F17C 0.064(4) 0.047(3) 0.132(6) -0.014(3) 0.021(4) -0.025(3)
F18C 0.080(5) 0.040(3) 0.075(4) -0.001(3) 0.016(4) -0.015(3)
O3A 0.046(2) 0.053(2) 0.040(2) -0.0097(18) 0.0051(17) 0.0198(18)
C9A 0.022(4) 0.052(4) 0.036(3) -0.008(3) 0.002(3) 0.011(3)
C10A 0.024(6) 0.034(6) 0.092(10) 0.000(6) -0.018(6) 0.000(5)
C11A 0.015(6) 0.092(10) 0.057(6) -0.057(7) 0.007(5) -0.005(6)
C12A 0.036(7) 0.061(8) 0.040(6) -0.012(6) 0.012(5) -0.019(6)
F19A 0.076(4) 0.063(3) 0.043(3) -0.010(2) -0.009(3) 0.013(3)
F20A 0.062(4) 0.065(4) 0.087(4) 0.012(3) 0.008(3) 0.021(3)
F21A 0.069(4) 0.061(3) 0.063(3) 0.014(3) -0.009(3) 0.029(3)
F22A 0.077(4) 0.053(3) 0.034(2) -0.012(2) 0.004(2) 0.012(3)
F23A 0.060(3) 0.046(3) 0.066(3) -0.008(2) 0.003(3) 0.010(2)
F24A 0.059(3) 0.048(3) 0.036(3) -0.002(2) 0.000(2) -0.008(2)
F25A 0.047(3) 0.074(4) 0.061(3) 0.021(3) 0.010(2) 0.009(3)
F26A 0.030(2) 0.083(5) 0.070(3) -0.021(4) -0.001(2) -0.009(3)
F27A 0.056(3) 0.057(3) 0.048(3) -0.003(2) 0.019(2) 0.012(2)
O3C 0.046(2) 0.053(2) 0.040(2) -0.0097(18) 0.0051(17) 0.0198(18)
C9C 0.022(4) 0.052(4) 0.036(3) -0.008(3) 0.002(3) 0.011(3)
C10C 0.048(6) 0.064(7) 0.057(5) 0.003(5) 0.021(4) 0.010(5)
C11C 0.064(6) 0.033(4) 0.043(5) -0.002(4) 0.008(4) 0.018(4)
C12C 0.054(5) 0.046(5) 0.060(6) -0.001(4) 0.025(5) 0.005(4)
F19C 0.076(4) 0.063(3) 0.043(3) -0.010(2) -0.009(3) 0.013(3)
F20C 0.062(4) 0.065(4) 0.087(4) 0.012(3) 0.008(3) 0.021(3)
F21C 0.069(4) 0.061(3) 0.063(3) 0.014(3) -0.009(3) 0.029(3)
F22C 0.077(4) 0.053(3) 0.034(2) -0.012(2) 0.004(2) 0.012(3)
F23C 0.060(3) 0.046(3) 0.066(3) -0.008(2) 0.003(3) 0.010(2)
F24C 0.059(3) 0.048(3) 0.036(3) -0.002(2) 0.000(2) -0.008(2)
F25C 0.047(3) 0.074(4) 0.061(3) 0.021(3) 0.010(2) 0.009(3)
F26C 0.030(2) 0.083(5) 0.070(3) -0.021(4) -0.001(2) -0.009(3)
F27C 0.056(3) 0.057(3) 0.048(3) -0.003(2) 0.019(2) 0.012(2)
O4A 0.037(2) 0.051(2) 0.0267(15) 0.0025(14) 0.0029(14) -0.0003(16)
C13A 0.040(3) 0.046(3) 0.030(2) 0.001(2) 0.002(2) 0.001(2)
C14A 0.049(3) 0.064(4) 0.043(3) 0.001(3) 0.001(2) -0.004(3)
C15A 0.047(3) 0.055(3) 0.036(2) -0.003(2) 0.004(2) 0.006(2)
C16A 0.056(4) 0.056(3) 0.041(3) 0.000(3) 0.013(3) 0.004(3)
F28A 0.049(2) 0.093(3) 0.053(2) -0.008(2) 0.001(2) 0.008(2)
F29A 0.062(3) 0.095(3) 0.058(3) -0.004(2) -0.009(2) -0.005(2)
F30A 0.053(3) 0.086(3) 0.053(2) -0.006(2) 0.005(2) -0.019(2)
F31A 0.062(3) 0.060(3) 0.030(2) -0.0009(19) 0.0016(19) -0.001(2)
F32A 0.070(3) 0.067(3) 0.054(3) -0.007(2) -0.001(2) -0.002(2)
F33A 0.056(2) 0.054(3) 0.046(2) 0.000(2) 0.0153(18) 0.009(2)
F34A 0.075(3) 0.062(3) 0.060(2) -0.003(2) 0.006(2) 0.022(2)
F35A 0.085(3) 0.084(3) 0.072(3) 0.009(2) -0.013(2) 0.026(2)
F36A 0.073(3) 0.059(2) 0.054(2) 0.0136(19) 0.020(3) 0.001(3)
O4C 0.037(2) 0.051(2) 0.0267(15) 0.0025(14) 0.0029(14) -0.0003(16)
C13C 0.040(3) 0.046(3) 0.030(2) 0.001(2) 0.002(2) 0.001(2)
C14C 0.049(3) 0.064(4) 0.043(3) 0.001(3) 0.001(2) -0.004(3)
C15C 0.047(3) 0.055(3) 0.036(2) -0.003(2) 0.004(2) 0.006(2)
C16C 0.056(4) 0.056(3) 0.041(3) 0.000(3) 0.013(3) 0.004(3)
F28C 0.049(2) 0.093(3) 0.053(2) -0.008(2) 0.001(2) 0.008(2)
F29C 0.062(3) 0.095(3) 0.058(3) -0.004(2) -0.009(2) -0.005(2)
F30C 0.053(3) 0.086(3) 0.053(2) -0.006(2) 0.005(2) -0.019(2)
F31C 0.062(3) 0.060(3) 0.030(2) -0.0009(19) 0.0016(19) -0.001(2)
F32C 0.070(3) 0.067(3) 0.054(3) -0.007(2) -0.001(2) -0.002(2)
F33C 0.056(2) 0.054(3) 0.046(2) 0.000(2) 0.0153(18) 0.009(2)
F34C 0.075(3) 0.062(3) 0.060(2) -0.003(2) 0.006(2) 0.022(2)
F35C 0.085(3) 0.084(3) 0.072(3) 0.009(2) -0.013(2) 0.026(2)
F36C 0.073(3) 0.059(2) 0.054(2) 0.0136(19) 0.020(3) 0.001(3)
C101 0.048(3) 0.046(3) 0.028(2) -0.008(2) 0.009(2) -0.008(2)
C102 0.048(3) 0.053(3) 0.026(2) -0.003(2) 0.014(2) 0.001(2)
O103 0.0342(19) 0.043(2) 0.047(2) -0.0115(16) 0.0173(16) -0.0052(15)
C104 0.033(3) 0.066(4) 0.044(3) 0.001(3) 0.019(2) -0.006(2)
C105 0.039(3) 0.064(4) 0.060(4) -0.002(3) 0.022(3) -0.012(3)
O106 0.0305(18) 0.045(2) 0.0405(19) 0.0040(15) 0.0051(15) -0.0107(15)
C107 0.034(3) 0.056(3) 0.065(4) -0.013(3) 0.006(3) -0.018(3)
C108 0.041(3) 0.055(3) 0.049(3) -0.005(3) -0.009(3) -0.021(3)
O109 0.0313(18) 0.046(2) 0.0377(19) -0.0115(15) 0.0004(15) -0.0073(15)
C110 0.058(3) 0.051(3) 0.031(3) -0.011(2) -0.001(2) -0.020(3)
C111 0.047(3) 0.047(3) 0.043(3) -0.020(2) 0.007(2) -0.004(2)
O112 0.0359(18) 0.0379(18) 0.0238(15) -0.0053(13) 0.0042(13) -0.0068(14)
C113 0.033(3) 0.057(3) 0.037(3) -0.011(2) 0.016(2) -0.001(2)
C114 0.038(3) 0.054(3) 0.030(2) 0.000(2) 0.012(2) -0.014(2)
O115 0.0355(18) 0.0432(19) 0.0332(17) -0.0093(14) 0.0107(14) -0.0137(15)
C116 0.028(2) 0.035(2) 0.035(2) -0.0032(19) 0.0025(19) -0.0114(19)
C117 0.038(3) 0.044(3) 0.042(3) -0.009(2) 0.002(2) -0.012(2)
O118 0.0300(17) 0.0440(18) 0.0195(15) -0.0006(13) 0.0031(12) -0.0042(14)
C201 0.056(4) 0.041(3) 0.033(3) 0.007(3) 0.012(3) 0.012(3)
C202 0.043(3) 0.052(4) 0.027(3) 0.006(3) 0.004(3) 0.013(3)
O203 0.034(2) 0.043(2) 0.033(2) 0.0015(18) 0.0059(18) 0.0056(19)
C204 0.028(3) 0.062(4) 0.034(3) -0.001(3) -0.003(3) -0.002(3)
C205 0.031(3) 0.060(4) 0.038(3) -0.004(3) 0.005(3) -0.010(3)
O206 0.034(2) 0.044(2) 0.036(2) -0.0031(18) 0.0056(18) -0.0064(18)
C207 0.045(4) 0.034(3) 0.058(4) -0.006(3) 0.020(3) -0.010(3)
C208 0.051(4) 0.036(3) 0.053(4) 0.003(3) 0.026(3) -0.010(3)
O209 0.046(2) 0.037(2) 0.033(2) 0.0013(17) 0.0093(19) -0.0032(19)
C210 0.057(4) 0.050(4) 0.030(3) 0.005(3) 0.005(3) 0.016(3)
C211 0.046(4) 0.054(4) 0.033(3) -0.002(3) 0.003(3) 0.019(3)
O212 0.033(2) 0.053(3) 0.034(2) -0.0047(19) 0.0032(18) 0.0101(19)
C213 0.026(3) 0.073(4) 0.045(4) -0.012(3) 0.005(3) -0.001(3)
C214 0.032(3) 0.064(4) 0.043(4) -0.017(3) 0.004(3) -0.008(3)
O215 0.035(2) 0.043(2) 0.041(2) -0.0171(19) 0.0079(19) -0.0095(18)
C216 0.052(4) 0.037(3) 0.046(4) -0.014(3) 0.019(3) -0.014(3)
C217 0.055(4) 0.031(3) 0.042(3) -0.007(3) 0.026(3) -0.011(3)
O218 0.043(2) 0.034(2) 0.032(2) 0.0013(17) 0.0126(18) -0.0021(18)
C401 0.056(4) 0.041(3) 0.033(3) 0.007(3) 0.012(3) 0.012(3)
C402 0.043(3) 0.052(4) 0.027(3) 0.006(3) 0.004(3) 0.013(3)
O403 0.034(2) 0.043(2) 0.033(2) 0.0015(18) 0.0059(18) 0.0056(19)
C404 0.028(3) 0.062(4) 0.034(3) -0.001(3) -0.003(3) -0.002(3)
C405 0.031(3) 0.060(4) 0.038(3) -0.004(3) 0.005(3) -0.010(3)
O406 0.034(2) 0.044(2) 0.036(2) -0.0031(18) 0.0056(18) -0.0064(18)
C407 0.045(4) 0.034(3) 0.058(4) -0.006(3) 0.020(3) -0.010(3)
C408 0.051(4) 0.036(3) 0.053(4) 0.003(3) 0.026(3) -0.010(3)
O409 0.046(2) 0.037(2) 0.033(2) 0.0013(17) 0.0093(19) -0.0032(19)
C410 0.057(4) 0.050(4) 0.030(3) 0.005(3) 0.005(3) 0.016(3)
C411 0.046(4) 0.054(4) 0.033(3) -0.002(3) 0.003(3) 0.019(3)
O412 0.033(2) 0.053(3) 0.034(2) -0.0047(19) 0.0032(18) 0.0101(19)
C413 0.026(3) 0.073(4) 0.045(4) -0.012(3) 0.005(3) -0.001(3)
C414 0.032(3) 0.064(4) 0.043(4) -0.017(3) 0.004(3) -0.008(3)
O415 0.035(2) 0.043(2) 0.041(2) -0.0171(19) 0.0079(19) -0.0095(18)
C416 0.052(4) 0.037(3) 0.046(4) -0.014(3) 0.019(3) -0.014(3)
C417 0.055(4) 0.031(3) 0.042(3) -0.007(3) 0.026(3) -0.011(3)
O418 0.043(2) 0.034(2) 0.032(2) 0.0013(17) 0.0126(18) -0.0021(18)
F501 0.030(2) 0.081(3) 0.054(3) 0.013(2) 0.0011(19) 0.007(2)
C501 0.025(3) 0.037(4) 0.037(3) 0.000(3) -0.002(3) 0.005(3)
C502 0.025(3) 0.040(4) 0.037(3) -0.002(3) 0.003(3) -0.004(3)
C503 0.038(4) 0.041(4) 0.032(3) -0.006(3) -0.001(2) -0.006(3)
C504 0.030(3) 0.035(3) 0.039(3) -0.013(3) -0.009(3) -0.002(3)
C505 0.024(3) 0.033(3) 0.044(4) -0.004(3) 0.001(3) -0.003(3)
C506 0.030(3) 0.031(3) 0.038(3) 0.006(3) 0.007(2) 0.009(3)
F511 0.030(2) 0.081(3) 0.054(3) 0.013(2) 0.0011(19) 0.007(2)
C511 0.025(3) 0.037(4) 0.037(3) 0.000(3) -0.002(3) 0.005(3)
C512 0.025(3) 0.040(4) 0.037(3) -0.002(3) 0.003(3) -0.004(3)
C513 0.038(4) 0.041(4) 0.032(3) -0.006(3) -0.001(2) -0.006(3)
C514 0.030(3) 0.035(3) 0.039(3) -0.013(3) -0.009(3) -0.002(3)
C515 0.024(3) 0.033(3) 0.044(4) -0.004(3) 0.001(3) -0.003(3)
C516 0.030(3) 0.031(3) 0.038(3) 0.006(3) 0.007(2) 0.009(3)
F601 0.088(4) 0.064(3) 0.050(3) -0.004(2) 0.004(3) 0.004(3)
C601 0.024(4) 0.038(4) 0.028(3) 0.002(3) 0.000(3) 0.004(3)
C602 0.024(4) 0.031(3) 0.039(4) 0.000(3) 0.002(3) 0.005(3)
C603 0.028(3) 0.035(4) 0.041(4) 0.001(3) 0.009(3) 0.006(3)
C604 0.041(4) 0.028(4) 0.039(4) 0.001(3) 0.009(3) 0.002(3)
C605 0.040(4) 0.027(3) 0.024(4) 0.006(3) -0.003(3) -0.002(3)
C606 0.024(4) 0.040(4) 0.023(3) 0.005(2) -0.001(3) -0.002(3)
F611 0.088(4) 0.064(3) 0.050(3) -0.004(2) 0.004(3) 0.004(3)
C611 0.024(4) 0.038(4) 0.028(3) 0.002(3) 0.000(3) 0.004(3)
C612 0.024(4) 0.031(3) 0.039(4) 0.000(3) 0.002(3) 0.005(3)
C613 0.028(3) 0.035(4) 0.041(4) 0.001(3) 0.009(3) 0.006(3)
C614 0.041(4) 0.028(4) 0.039(4) 0.001(3) 0.009(3) 0.002(3)
C615 0.040(4) 0.027(3) 0.024(4) 0.006(3) -0.003(3) -0.002(3)
C616 0.024(4) 0.040(4) 0.023(3) 0.005(2) -0.001(3) -0.002(3)
F701 0.045(2) 0.090(3) 0.052(3) 0.003(2) -0.002(2) -0.025(2)
C701 0.030(3) 0.050(4) 0.022(3) 0.005(3) 0.003(2) 0.000(3)
C702 0.027(3) 0.042(3) 0.020(3) -0.001(2) -0.006(2) -0.005(2)
C703 0.036(3) 0.036(3) 0.024(3) -0.002(2) 0.002(2) -0.009(2)
C704 0.039(3) 0.035(3) 0.031(3) -0.006(3) 0.005(3) -0.002(3)
C705 0.036(4) 0.034(3) 0.038(3) -0.009(2) 0.008(3) 0.006(2)
C706 0.029(3) 0.050(4) 0.030(3) 0.002(3) 0.007(2) 0.007(2)
F711 0.045(2) 0.090(3) 0.052(3) 0.003(2) -0.002(2) -0.025(2)
C711 0.030(3) 0.050(4) 0.022(3) 0.005(3) 0.003(2) 0.000(3)
C712 0.027(3) 0.042(3) 0.020(3) -0.001(2) -0.006(2) -0.005(2)
C713 0.036(3) 0.036(3) 0.024(3) -0.002(2) 0.002(2) -0.009(2)
C714 0.039(3) 0.035(3) 0.031(3) -0.006(3) 0.005(3) -0.002(3)
C715 0.036(4) 0.034(3) 0.038(3) -0.009(2) 0.008(3) 0.006(2)
C716 0.029(3) 0.050(4) 0.030(3) 0.002(3) 0.007(2) 0.007(2)
F801 0.138(4) 0.088(3) 0.097(3) -0.006(3) 0.015(3) 0.016(3)
C801 0.057(3) 0.041(3) 0.041(3) -0.006(2) 0.012(2) -0.002(2)
C802 0.054(3) 0.051(3) 0.046(3) -0.010(2) 0.017(2) 0.000(2)
C803 0.055(3) 0.049(3) 0.038(3) -0.003(2) 0.016(2) -0.009(2)
C804 0.063(3) 0.053(3) 0.048(3) 0.000(3) 0.009(3) -0.005(3)
C805 0.058(3) 0.061(3) 0.048(3) -0.003(3) 0.008(3) -0.003(2)
C806 0.053(3) 0.053(3) 0.046(3) -0.002(2) 0.008(3) -0.009(2)
F811 0.138(4) 0.088(3) 0.097(3) -0.006(3) 0.015(3) 0.016(3)
C811 0.057(3) 0.041(3) 0.041(3) -0.006(2) 0.012(2) -0.002(2)
C812 0.054(3) 0.051(3) 0.046(3) -0.010(2) 0.017(2) 0.000(2)
C813 0.055(3) 0.049(3) 0.038(3) -0.003(2) 0.016(2) -0.009(2)
C814 0.063(3) 0.053(3) 0.048(3) 0.000(3) 0.009(3) -0.005(3)
C815 0.058(3) 0.061(3) 0.048(3) -0.003(3) 0.008(3) -0.003(2)
C816 0.053(3) 0.053(3) 0.046(3) -0.002(2) 0.008(3) -0.009(2)
C901 0.077(5) 0.053(4) 0.058(4) -0.007(3) 0.009(3) -0.007(3)
F901 0.101(7) 0.086(6) 0.081(6) 0.017(5) 0.033(5) -0.010(5)
C902 0.056(4) 0.057(4) 0.074(4) -0.002(3) 0.019(3) 0.005(3)
C903 0.055(4) 0.059(4) 0.084(5) -0.002(3) 0.005(4) 0.009(3)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O3 1.709(5) . ?
Al1 O1 1.728(3) . ?
Al1 O4 1.729(5) . ?
Al1 O4B 1.730(10) . ?
Al1 O2 1.731(3) . ?
Al1 O3B 1.741(9) . ?
O1 C1 1.355(5) . ?
C1 C2 1.549(6) . ?
C1 C3 1.556(6) . ?
C1 C4 1.558(6) . ?
C2 F1 1.328(5) . ?
C2 F3 1.337(5) . ?
C2 F2 1.343(5) . ?
C3 F6 1.320(6) . ?
C3 F5 1.335(6) . ?
C3 F4 1.337(5) . ?
C4 F8 1.322(6) . ?
C4 F9 1.328(6) . ?
C4 F7 1.338(5) . ?
O2 C5 1.350(5) . ?
C5 C6 1.549(6) . ?
C5 C7 1.556(6) . ?
C5 C8 1.559(6) . ?
C6 F10 1.328(6) . ?
C6 F12 1.334(5) . ?
C6 F11 1.349(5) . ?
C7 F15 1.324(6) . ?
C7 F14 1.334(5) . ?
C7 F13 1.339(5) . ?
C8 F18 1.326(5) . ?
C8 F17 1.332(5) . ?
C8 F16 1.339(5) . ?
O3 C9 1.353(8) . ?
C9 C12 1.540(9) . ?
C9 C11 1.552(9) . ?
C9 C10 1.564(9) . ?
C10 F19 1.327(8) . ?
C10 F20 1.341(8) . ?
C10 F21 1.343(8) . ?
C11 F22 1.315(8) . ?
C11 F24 1.330(8) . ?
C11 F23 1.362(8) . ?
C12 F25 1.348(8) . ?
C12 F27 1.350(8) . ?
C12 F26 1.359(8) . ?
O3B C9B 1.369(12) . ?
C9B C12B 1.545(12) . ?
C9B C10B 1.555(12) . ?
C9B C11B 1.556(12) . ?
C10B F19B 1.315(12) . ?
C10B F20B 1.352(12) . ?
C10B F21B 1.353(12) . ?
C11B F23B 1.315(12) . ?
C11B F22B 1.323(11) . ?
C11B F24B 1.337(12) . ?
C12B F25B 1.320(11) . ?
C12B F26B 1.338(11) . ?
C12B F27B 1.353(11) . ?
O4 C13 1.356(7) . ?
C13 C14 1.552(8) . ?
C13 C15 1.554(8) . ?
C13 C16 1.559(8) . ?
C14 F28 1.292(8) . ?
C14 F29 1.350(8) . ?
C14 F30 1.367(7) . ?
C15 F33 1.319(7) . ?
C15 F32 1.322(8) . ?
C15 F31 1.357(7) . ?
C16 F35 1.300(7) . ?
C16 F36 1.329(8) . ?
C16 F34 1.352(7) . ?
O4B C13B 1.352(12) . ?
C13B C16B 1.553(12) . ?
C13B C14B 1.554(12) . ?
C13B C15B 1.556(12) . ?
C14B F30B 1.348(12) . ?
C14B F29B 1.348(13) . ?
C14B F28B 1.360(12) . ?
C15B F32B 1.328(13) . ?
C15B F33B 1.329(12) . ?
C15B F31B 1.371(12) . ?
C16B F35B 1.325(12) . ?
C16B F36B 1.330(13) . ?
C16B F34B 1.352(12) . ?
Al1A O2C 1.696(8) . ?
Al1A O4A 1.708(6) . ?
Al1A O1C 1.715(8) . ?
Al1A O2A 1.722(7) . ?
Al1A O3A 1.723(8) . ?
Al1A O1A 1.732(6) . ?
Al1A O3C 1.739(6) . ?
Al1A O4C 1.742(8) . ?
O1A C1A 1.344(8) . ?
C1A C4A 1.541(9) . ?
C1A C2A 1.553(9) . ?
C1A C3A 1.557(9) . ?
C2A F3A 1.334(9) . ?
C2A F1A 1.339(9) . ?
C2A F2A 1.344(9) . ?
C3A F6A 1.313(10) . ?
C3A F5A 1.335(9) . ?
C3A F4A 1.339(9) . ?
C4A F9A 1.323(9) . ?
C4A F7A 1.324(9) . ?
C4A F8A 1.332(9) . ?
O1C C1C 1.343(11) . ?
C1C C4C 1.542(12) . ?
C1C C3C 1.546(11) . ?
C1C C2C 1.553(12) . ?
C2C F2C 1.321(12) . ?
C2C F3C 1.324(12) . ?
C2C F1C 1.325(12) . ?
C3C F6C 1.306(12) . ?
C3C F5C 1.329(11) . ?
C3C F4C 1.352(12) . ?
C4C F8C 1.334(12) . ?
C4C F7C 1.339(12) . ?
C4C F9C 1.343(12) . ?
O2A C5A 1.366(10) . ?
C5A C8A 1.541(10) . ?
C5A C7A 1.554(10) . ?
C5A C6A 1.576(11) . ?
C6A F12A 1.305(10) . ?
C6A F10A 1.332(11) . ?
C6A F11A 1.364(10) . ?
C7A F15A 1.311(11) . ?
C7A F14A 1.350(11) . ?
C7A F13A 1.355(11) . ?
C8A F17A 1.334(9) . ?
C8A F16A 1.345(11) . ?
C8A F18A 1.354(10) . ?
O2C C5C 1.360(11) . ?
C5C C8C 1.548(11) . ?
C5C C7C 1.551(12) . ?
C5C C6C 1.559(12) . ?
C6C F11C 1.319(12) . ?
C6C F10C 1.331(12) . ?
C6C F12C 1.344(12) . ?
C7C F15C 1.306(12) . ?
C7C F13C 1.330(11) . ?
C7C F14C 1.343(11) . ?
C8C F16C 1.335(11) . ?
C8C F17C 1.339(11) . ?
C8C F18C 1.341(12) . ?
O3A C9A 1.341(11) . ?
C9A C11A 1.545(11) . ?
C9A C12A 1.550(11) . ?
C9A C10A 1.558(12) . ?
C10A F20A 1.304(12) . ?
C10A F21A 1.340(13) . ?
C10A F19A 1.343(11) . ?
C11A F24A 1.303(12) . ?
C11A F23A 1.319(11) . ?
C11A F22A 1.374(11) . ?
C12A F27A 1.314(11) . ?
C12A F25A 1.328(11) . ?
C12A F26A 1.336(11) . ?
O3C C9C 1.367(9) . ?
C9C C12C 1.551(9) . ?
C9C C10C 1.564(10) . ?
C9C C11C 1.573(10) . ?
C10C F21C 1.323(9) . ?
C10C F19C 1.332(10) . ?
C10C F20C 1.343(10) . ?
C11C F24C 1.273(9) . ?
C11C F23C 1.317(8) . ?
C11C F22C 1.337(9) . ?
C12C F25C 1.319(9) . ?
C12C F27C 1.332(9) . ?
C12C F26C 1.337(9) . ?
O4A C13A 1.353(9) . ?
C13A C14A 1.528(10) . ?
C13A C16A 1.542(10) . ?
C13A C15A 1.573(10) . ?
C14A F30A 1.334(9) . ?
C14A F29A 1.338(9) . ?
C14A F28A 1.361(9) . ?
C15A F33A 1.313(9) . ?
C15A F31A 1.343(10) . ?
C15A F32A 1.359(10) . ?
C16A F35A 1.303(9) . ?
C16A F34A 1.329(9) . ?
C16A F36A 1.357(10) . ?
O4C C13C 1.355(11) . ?
C13C C14C 1.527(12) . ?
C13C C16C 1.538(12) . ?
C13C C15C 1.558(12) . ?
C14C F28C 1.308(12) . ?
C14C F30C 1.337(12) . ?
C14C F29C 1.359(13) . ?
C15C F33C 1.300(13) . ?
C15C F32C 1.334(13) . ?
C15C F31C 1.337(13) . ?
C16C F34C 1.338(11) . ?
C16C F35C 1.354(12) . ?
C16C F36C 1.376(12) . ?
C101 O118 1.411(5) . ?
C101 C102 1.468(7) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 O103 1.408(6) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
O103 C104 1.395(6) . ?
C104 C105 1.447(8) . ?
C104 H10E 0.9900 . ?
C104 H10F 0.9900 . ?
C105 O106 1.428(6) . ?
C105 H10G 0.9900 . ?
C105 H10H 0.9900 . ?
O106 C107 1.407(6) . ?
C107 C108 1.449(8) . ?
C107 H10I 0.9900 . ?
C107 H10J 0.9900 . ?
C108 O109 1.412(6) . ?
C108 H10K 0.9900 . ?
C108 H10L 0.9900 . ?
O109 C110 1.394(6) . ?
C110 C111 1.460(7) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 O112 1.400(6) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
O112 C113 1.395(6) . ?
C113 C114 1.468(7) . ?
C113 H11E 0.9900 . ?
C113 H11F 0.9900 . ?
C114 O115 1.391(6) . ?
C114 H11G 0.9900 . ?
C114 H11H 0.9900 . ?
O115 C116 1.398(5) . ?
C116 C117 1.479(7) . ?
C116 H11I 0.9900 . ?
C116 H11J 0.9900 . ?
C117 O118 1.403(6) . ?
C117 H11K 0.9900 . ?
C117 H11L 0.9900 . ?
C201 O218 1.430(8) . ?
C201 C202 1.503(9) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C202 O203 1.413(7) . ?
C202 H20C 0.9900 . ?
C202 H20D 0.9900 . ?
O203 C204 1.418(8) . ?
C204 C205 1.483(9) . ?
C204 H20E 0.9900 . ?
C204 H20F 0.9900 . ?
C205 O206 1.425(8) . ?
C205 H20G 0.9900 . ?
C205 H20H 0.9900 . ?
O206 C207 1.421(8) . ?
C207 C208 1.471(10) . ?
C207 H20I 0.9900 . ?
C207 H20J 0.9900 . ?
C208 O209 1.427(7) . ?
C208 H20K 0.9900 . ?
C208 H20L 0.9900 . ?
O209 C210 1.418(7) . ?
C210 C211 1.479(9) . ?
C210 H21A 0.9900 . ?
C210 H21B 0.9900 . ?
C211 O212 1.411(8) . ?
C211 H21C 0.9900 . ?
C211 H21D 0.9900 . ?
O212 C213 1.426(8) . ?
C213 C214 1.492(9) . ?
C213 H21E 0.9900 . ?
C213 H21F 0.9900 . ?
C214 O215 1.412(8) . ?
C214 H21G 0.9900 . ?
C214 H21H 0.9900 . ?
O215 C216 1.429(8) . ?
C216 C217 1.500(9) . ?
C216 H21I 0.9900 . ?
C216 H21J 0.9900 . ?
C217 O218 1.417(7) . ?
C217 H21K 0.9900 . ?
C217 H21L 0.9900 . ?
C401 O418 1.418(17) . ?
C401 C402 1.481(18) . ?
C401 H40A 0.9900 . ?
C401 H40B 0.9900 . ?
C402 O403 1.428(17) . ?
C402 H40C 0.9900 . ?
C402 H40D 0.9900 . ?
O403 C404 1.417(17) . ?
C404 C405 1.463(18) . ?
C404 H40E 0.9900 . ?
C404 H40F 0.9900 . ?
C405 O406 1.430(18) . ?
C405 H40G 0.9900 . ?
C405 H40H 0.9900 . ?
O406 C407 1.410(17) . ?
C407 C408 1.469(18) . ?
C407 H40I 0.9900 . ?
C407 H40J 0.9900 . ?
C408 O409 1.444(17) . ?
C408 H40K 0.9900 . ?
C408 H40L 0.9900 . ?
O409 C410 1.405(17) . ?
C410 C411 1.455(17) . ?
C410 H41A 0.9900 . ?
C410 H41B 0.9900 . ?
C411 O412 1.410(17) . ?
C411 H41C 0.9900 . ?
C411 H41D 0.9900 . ?
O412 C413 1.406(18) . ?
C413 C414 1.477(18) . ?
C413 H41E 0.9900 . ?
C413 H41F 0.9900 . ?
C414 O415 1.415(17) . ?
C414 H41G 0.9900 . ?
C414 H41H 0.9900 . ?
O415 C416 1.404(18) . ?
C416 C417 1.489(17) . ?
C416 H41I 0.9900 . ?
C416 H41J 0.9900 . ?
C417 O418 1.416(17) . ?
C417 H41K 0.9900 . ?
C417 H41L 0.9900 . ?
F501 C501 1.320(6) . ?
C501 C502 1.3900 . ?
C501 C506 1.3900 . ?
C502 C503 1.3900 . ?
C502 H50A 0.9500 . ?
C503 C504 1.3900 . ?
C503 H50B 0.9500 . ?
C504 C505 1.3900 . ?
C504 H50C 0.9500 . ?
C505 C506 1.3900 . ?
C505 H50D 0.9500 . ?
C506 H50E 0.9500 . ?
F511 C511 1.283(12) . ?
C511 C512 1.3900 . ?
C511 C516 1.3900 . ?
C512 C513 1.3900 . ?
C512 H51A 0.9500 . ?
C513 C514 1.3900 . ?
C513 H51B 0.9500 . ?
C514 C515 1.3900 . ?
C514 H51C 0.9500 . ?
C515 C516 1.3900 . ?
C515 H51D 0.9500 . ?
C516 H51E 0.9500 . ?
F601 C601 1.298(8) . ?
C601 C602 1.3900 . ?
C601 C606 1.3900 . ?
C602 C603 1.3900 . ?
C602 H60A 0.9500 . ?
C603 C604 1.3900 . ?
C603 H60B 0.9500 . ?
C604 C605 1.3900 . ?
C604 H60C 0.9500 . ?
C605 C606 1.3900 . ?
C605 H60D 0.9500 . ?
C606 H60E 0.9500 . ?
F611 C611 1.304(10) . ?
C611 C612 1.3900 . ?
C611 C616 1.3900 . ?
C612 C613 1.3900 . ?
C612 H61A 0.9500 . ?
C613 C614 1.3900 . ?
C613 H61B 0.9500 . ?
C614 C615 1.3900 . ?
C614 H61C 0.9500 . ?
C615 C616 1.3900 . ?
C615 H61D 0.9500 . ?
C616 H61E 0.9500 . ?
F701 C701 1.302(5) . ?
C701 C702 1.3900 . ?
C701 C706 1.3900 . ?
C702 C703 1.3900 . ?
C702 H70A 0.9500 . ?
C703 C704 1.3900 . ?
C703 H70B 0.9500 . ?
C704 C705 1.3900 . ?
C704 H70C 0.9500 . ?
C705 C706 1.3900 . ?
C705 H70D 0.9500 . ?
C706 H70E 0.9500 . ?
F711 C711 1.335(14) . ?
C711 C712 1.3900 . ?
C711 C716 1.3900 . ?
C712 C713 1.3900 . ?
C712 H71A 0.9500 . ?
C713 C714 1.3900 . ?
C713 H71B 0.9500 . ?
C714 C715 1.3900 . ?
C714 H71C 0.9500 . ?
C715 C716 1.3900 . ?
C715 H71D 0.9500 . ?
C716 H71E 0.9500 . ?
F801 C801 1.322(7) . ?
C801 C802 1.3900 . ?
C801 C806 1.3900 . ?
C802 C803 1.3900 . ?
C802 H80A 0.9500 . ?
C803 C804 1.3900 . ?
C803 H80B 0.9500 . ?
C804 C805 1.3900 . ?
C804 H80C 0.9500 . ?
C805 C806 1.3900 . ?
C805 H80D 0.9500 . ?
C806 H80E 0.9500 . ?
F811 C811 1.322(11) . ?
C811 C812 1.3900 . ?
C811 C816 1.3900 . ?
C812 C813 1.3900 . ?
C812 H81A 0.9500 . ?
C813 C814 1.3900 . ?
C813 H81B 0.9500 . ?
C814 C815 1.3900 . ?
C814 H81C 0.9500 . ?
C815 C816 1.3900 . ?
C815 H81D 0.9500 . ?
C816 H81E 0.9500 . ?
C901 F901 1.356(9) . ?
C901 C902 1.359(9) . ?
C901 C903 1.375(10) 3_767 ?
C901 H901 0.9500 . ?
C902 C903 1.240(10) . ?
C902 H902 0.9500 . ?
C903 C901 1.376(10) 3_767 ?
C903 H903 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
O3 Al1 O1 107.5(3) . . ?
O3 Al1 O4 109.2(3) . . ?
O1 Al1 O4 114.2(3) . . ?
O3 Al1 O4B 109.9(5) . . ?
O1 Al1 O4B 112.0(5) . . ?
O4 Al1 O4B 2.2(7) . . ?
O3 Al1 O2 112.7(3) . . ?
O1 Al1 O2 107.53(15) . . ?
O4 Al1 O2 105.8(2) . . ?
O4B Al1 O2 107.2(5) . . ?
O3 Al1 O3B 3.7(9) . . ?
O1 Al1 O3B 106.0(5) . . ?
O4 Al1 O3B 107.2(5) . . ?
O4B Al1 O3B 107.8(6) . . ?
O2 Al1 O3B 116.3(6) . . ?
C1 O1 Al1 147.0(3) . . ?
O1 C1 C2 108.0(3) . . ?
O1 C1 C3 110.1(3) . . ?
C2 C1 C3 109.0(4) . . ?
O1 C1 C4 111.5(3) . . ?
C2 C1 C4 109.5(4) . . ?
C3 C1 C4 108.7(4) . . ?
F1 C2 F3 107.6(4) . . ?
F1 C2 F2 107.5(4) . . ?
F3 C2 F2 107.2(4) . . ?
F1 C2 C1 111.4(4) . . ?
F3 C2 C1 110.6(4) . . ?
F2 C2 C1 112.4(4) . . ?
F6 C3 F5 107.8(4) . . ?
F6 C3 F4 108.0(4) . . ?
F5 C3 F4 107.2(4) . . ?
F6 C3 C1 111.0(4) . . ?
F5 C3 C1 110.1(4) . . ?
F4 C3 C1 112.6(4) . . ?
F8 C4 F9 108.6(4) . . ?
F8 C4 F7 107.6(4) . . ?
F9 C4 F7 107.5(4) . . ?
F8 C4 C1 111.1(4) . . ?
F9 C4 C1 110.2(4) . . ?
F7 C4 C1 111.6(4) . . ?
C5 O2 Al1 146.0(3) . . ?
O2 C5 C6 111.1(3) . . ?
O2 C5 C7 107.6(3) . . ?
C6 C5 C7 109.6(4) . . ?
O2 C5 C8 110.2(3) . . ?
C6 C5 C8 109.4(4) . . ?
C7 C5 C8 108.9(3) . . ?
F10 C6 F12 107.9(4) . . ?
F10 C6 F11 106.8(4) . . ?
F12 C6 F11 106.7(4) . . ?
F10 C6 C5 111.9(4) . . ?
F12 C6 C5 110.8(4) . . ?
F11 C6 C5 112.6(4) . . ?
F15 C7 F14 107.8(4) . . ?
F15 C7 F13 107.3(4) . . ?
F14 C7 F13 107.3(4) . . ?
F15 C7 C5 111.4(4) . . ?
F14 C7 C5 112.3(4) . . ?
F13 C7 C5 110.5(4) . . ?
F18 C8 F17 107.4(4) . . ?
F18 C8 F16 107.7(4) . . ?
F17 C8 F16 107.7(4) . . ?
F18 C8 C5 110.3(3) . . ?
F17 C8 C5 110.8(4) . . ?
F16 C8 C5 112.6(4) . . ?
C9 O3 Al1 151.5(6) . . ?
O3 C9 C12 108.6(7) . . ?
O3 C9 C11 112.9(6) . . ?
C12 C9 C11 109.4(6) . . ?
O3 C9 C10 107.9(6) . . ?
C12 C9 C10 109.3(6) . . ?
C11 C9 C10 108.7(6) . . ?
F19 C10 F20 109.5(6) . . ?
F19 C10 F21 107.8(6) . . ?
F20 C10 F21 108.0(6) . . ?
F19 C10 C9 110.4(6) . . ?
F20 C10 C9 110.6(6) . . ?
F21 C10 C9 110.3(6) . . ?
F22 C11 F24 106.7(6) . . ?
F22 C11 F23 107.7(6) . . ?
F24 C11 F23 109.5(6) . . ?
F22 C11 C9 111.2(6) . . ?
F24 C11 C9 110.0(6) . . ?
F23 C11 C9 111.6(6) . . ?
F25 C12 F27 107.7(6) . . ?
F25 C12 F26 107.8(6) . . ?
F27 C12 F26 108.4(6) . . ?
F25 C12 C9 110.8(6) . . ?
F27 C12 C9 112.9(6) . . ?
F26 C12 C9 109.1(6) . . ?
C9B O3B Al1 144.0(11) . . ?
O3B C9B C12B 110.3(9) . . ?
O3B C9B C10B 105.1(10) . . ?
C12B C9B C10B 109.5(9) . . ?
O3B C9B C11B 114.2(10) . . ?
C12B C9B C11B 109.1(8) . . ?
C10B C9B C11B 108.7(9) . . ?
F19B C10B F20B 111.9(10) . . ?
F19B C10B F21B 108.8(10) . . ?
F20B C10B F21B 104.3(10) . . ?
F19B C10B C9B 111.4(9) . . ?
F20B C10B C9B 111.0(10) . . ?
F21B C10B C9B 109.2(9) . . ?
F23B C11B F22B 108.1(9) . . ?
F23B C11B F24B 104.0(9) . . ?
F22B C11B F24B 109.7(10) . . ?
F23B C11B C9B 113.8(10) . . ?
F22B C11B C9B 111.9(9) . . ?
F24B C11B C9B 108.9(9) . . ?
F25B C12B F26B 104.5(9) . . ?
F25B C12B F27B 108.0(9) . . ?
F26B C12B F27B 106.0(10) . . ?
F25B C12B C9B 112.3(9) . . ?
F26B C12B C9B 115.2(10) . . ?
F27B C12B C9B 110.3(9) . . ?
C13 O4 Al1 145.9(5) . . ?
O4 C13 C14 107.9(5) . . ?
O4 C13 C15 112.8(5) . . ?
C14 C13 C15 109.2(5) . . ?
O4 C13 C16 110.1(6) . . ?
C14 C13 C16 108.5(5) . . ?
C15 C13 C16 108.2(5) . . ?
F28 C14 F29 108.6(6) . . ?
F28 C14 F30 110.6(5) . . ?
F29 C14 F30 105.8(6) . . ?
F28 C14 C13 112.4(5) . . ?
F29 C14 C13 109.0(5) . . ?
F30 C14 C13 110.2(5) . . ?
F33 C15 F32 106.1(5) . . ?
F33 C15 F31 107.7(6) . . ?
F32 C15 F31 109.6(6) . . ?
F33 C15 C13 114.2(5) . . ?
F32 C15 C13 111.1(5) . . ?
F31 C15 C13 108.0(5) . . ?
F35 C16 F36 105.5(6) . . ?
F35 C16 F34 108.8(5) . . ?
F36 C16 F34 108.7(6) . . ?
F35 C16 C13 112.1(5) . . ?
F36 C16 C13 112.7(6) . . ?
F34 C16 C13 108.9(5) . . ?
C13B O4B Al1 145.4(11) . . ?
O4B C13B C16B 113.6(11) . . ?
O4B C13B C14B 106.7(10) . . ?
C16B C13B C14B 108.7(9) . . ?
O4B C13B C15B 108.8(10) . . ?
C16B C13B C15B 108.7(9) . . ?
C14B C13B C15B 110.2(9) . . ?
F30B C14B F29B 100.5(11) . . ?
F30B C14B F28B 112.2(10) . . ?
F29B C14B F28B 115.8(12) . . ?
F30B C14B C13B 109.3(9) . . ?
F29B C14B C13B 112.1(12) . . ?
F28B C14B C13B 106.8(9) . . ?
F32B C15B F33B 110.0(11) . . ?
F32B C15B F31B 103.3(11) . . ?
F33B C15B F31B 114.2(11) . . ?
F32B C15B C13B 111.5(12) . . ?
F33B C15B C13B 109.2(9) . . ?
F31B C15B C13B 108.6(9) . . ?
F35B C16B F36B 106.8(12) . . ?
F35B C16B F34B 116.5(11) . . ?
F36B C16B F34B 102.6(12) . . ?
F35B C16B C13B 110.5(10) . . ?
F36B C16B C13B 112.9(12) . . ?
F34B C16B C13B 107.5(9) . . ?
O2C Al1A O4A 110.5(7) . . ?
O2C Al1A O1C 109.7(6) . . ?
O4A Al1A O1C 111.3(6) . . ?
O2C Al1A O2A 5.7(9) . . ?
O4A Al1A O2A 116.1(5) . . ?
O1C Al1A O2A 106.0(7) . . ?
O2C Al1A O3A 107.7(8) . . ?
O4A Al1A O3A 107.7(5) . . ?
O1C Al1A O3A 109.8(8) . . ?
O2A Al1A O3A 105.6(5) . . ?
O2C Al1A O1A 111.4(7) . . ?
O4A Al1A O1A 107.7(4) . . ?
O1C Al1A O1A 3.6(7) . . ?
O2A Al1A O1A 108.0(4) . . ?
O3A Al1A O1A 111.8(5) . . ?
O2C Al1A O3C 109.1(5) . . ?
O4A Al1A O3C 104.4(5) . . ?
O1C Al1A O3C 111.8(5) . . ?
O2A Al1A O3C 107.3(6) . . ?
O3A Al1A O3C 3.3(8) . . ?
O1A Al1A O3C 113.5(5) . . ?
O2C Al1A O4C 114.0(6) . . ?
O4A Al1A O4C 4.5(8) . . ?
O1C Al1A O4C 107.0(6) . . ?
O2A Al1A O4C 119.6(8) . . ?
O3A Al1A O4C 108.6(8) . . ?
O1A Al1A O4C 103.4(6) . . ?
O3C Al1A O4C 105.3(5) . . ?
C1A O1A Al1A 149.9(7) . . ?
O1A C1A C4A 110.6(7) . . ?
O1A C1A C2A 110.3(7) . . ?
C4A C1A C2A 109.0(6) . . ?
O1A C1A C3A 108.8(6) . . ?
C4A C1A C3A 110.0(6) . . ?
C2A C1A C3A 108.1(6) . . ?
F3A C2A F1A 107.6(7) . . ?
F3A C2A F2A 106.7(7) . . ?
F1A C2A F2A 106.8(7) . . ?
F3A C2A C1A 114.4(7) . . ?
F1A C2A C1A 111.0(6) . . ?
F2A C2A C1A 110.0(7) . . ?
F6A C3A F5A 106.8(7) . . ?
F6A C3A F4A 107.4(7) . . ?
F5A C3A F4A 109.1(7) . . ?
F6A C3A C1A 109.3(6) . . ?
F5A C3A C1A 113.7(7) . . ?
F4A C3A C1A 110.4(7) . . ?
F9A C4A F7A 108.3(7) . . ?
F9A C4A F8A 103.8(7) . . ?
F7A C4A F8A 108.6(7) . . ?
F9A C4A C1A 111.1(7) . . ?
F7A C4A C1A 113.6(7) . . ?
F8A C4A C1A 111.0(7) . . ?
C1C O1C Al1A 149.7(10) . . ?
O1C C1C C4C 111.9(10) . . ?
O1C C1C C3C 107.0(9) . . ?
C4C C1C C3C 110.8(9) . . ?
O1C C1C C2C 109.1(10) . . ?
C4C C1C C2C 108.8(8) . . ?
C3C C1C C2C 109.3(8) . . ?
F2C C2C F3C 105.0(10) . . ?
F2C C2C F1C 106.6(10) . . ?
F3C C2C F1C 109.7(10) . . ?
F2C C2C C1C 113.7(10) . . ?
F3C C2C C1C 110.0(9) . . ?
F1C C2C C1C 111.5(9) . . ?
F6C C3C F5C 107.6(10) . . ?
F6C C3C F4C 107.1(9) . . ?
F5C C3C F4C 106.1(9) . . ?
F6C C3C C1C 111.6(9) . . ?
F5C C3C C1C 112.5(9) . . ?
F4C C3C C1C 111.7(9) . . ?
F8C C4C F7C 101.4(10) . . ?
F8C C4C F9C 108.3(11) . . ?
F7C C4C F9C 112.5(11) . . ?
F8C C4C C1C 112.3(10) . . ?
F7C C4C C1C 112.6(10) . . ?
F9C C4C C1C 109.4(10) . . ?
C5A O2A Al1A 144.1(8) . . ?
O2A C5A C8A 105.8(7) . . ?
O2A C5A C7A 110.9(8) . . ?
C8A C5A C7A 109.7(7) . . ?
O2A C5A C6A 111.6(8) . . ?
C8A C5A C6A 109.7(7) . . ?
C7A C5A C6A 109.0(7) . . ?
F12A C6A F10A 111.2(8) . . ?
F12A C6A F11A 106.4(7) . . ?
F10A C6A F11A 106.9(8) . . ?
F12A C6A C5A 112.0(8) . . ?
F10A C6A C5A 110.8(8) . . ?
F11A C6A C5A 109.3(8) . . ?
F15A C7A F14A 107.7(9) . . ?
F15A C7A F13A 111.6(8) . . ?
F14A C7A F13A 105.3(8) . . ?
F15A C7A C5A 110.4(8) . . ?
F14A C7A C5A 109.9(7) . . ?
F13A C7A C5A 111.8(8) . . ?
F17A C8A F16A 110.6(9) . . ?
F17A C8A F18A 108.4(8) . . ?
F16A C8A F18A 106.9(8) . . ?
F17A C8A C5A 111.1(7) . . ?
F16A C8A C5A 109.0(8) . . ?
F18A C8A C5A 110.7(8) . . ?
C5C O2C Al1A 158.1(11) . . ?
O2C C5C C8C 107.2(9) . . ?
O2C C5C C7C 112.0(9) . . ?
C8C C5C C7C 109.3(8) . . ?
O2C C5C C6C 106.7(10) . . ?
C8C C5C C6C 111.9(8) . . ?
C7C C5C C6C 109.8(8) . . ?
F11C C6C F10C 111.3(10) . . ?
F11C C6C F12C 106.1(10) . . ?
F10C C6C F12C 108.8(10) . . ?
F11C C6C C5C 110.9(9) . . ?
F10C C6C C5C 109.1(9) . . ?
F12C C6C C5C 110.6(9) . . ?
F15C C7C F13C 108.5(10) . . ?
F15C C7C F14C 110.6(11) . . ?
F13C C7C F14C 108.8(8) . . ?
F15C C7C C5C 108.5(9) . . ?
F13C C7C C5C 110.0(9) . . ?
F14C C7C C5C 110.4(9) . . ?
F16C C8C F17C 105.7(10) . . ?
F16C C8C F18C 107.6(10) . . ?
F17C C8C F18C 108.0(10) . . ?
F16C C8C C5C 112.5(9) . . ?
F17C C8C C5C 110.1(9) . . ?
F18C C8C C5C 112.6(10) . . ?
C9A O3A Al1A 148.2(11) . . ?
O3A C9A C11A 115.6(10) . . ?
O3A C9A C12A 107.9(9) . . ?
C11A C9A C12A 111.2(8) . . ?
O3A C9A C10A 102.3(10) . . ?
C11A C9A C10A 110.0(9) . . ?
C12A C9A C10A 109.5(8) . . ?
F20A C10A F21A 105.4(10) . . ?
F20A C10A F19A 112.3(10) . . ?
F21A C10A F19A 104.3(10) . . ?
F20A C10A C9A 111.4(10) . . ?
F21A C10A C9A 113.3(10) . . ?
F19A C10A C9A 109.8(9) . . ?
F24A C11A F23A 104.0(10) . . ?
F24A C11A F22A 105.4(9) . . ?
F23A C11A F22A 108.5(9) . . ?
F24A C11A C9A 111.4(9) . . ?
F23A C11A C9A 116.1(9) . . ?
F22A C11A C9A 110.8(9) . . ?
F27A C12A F25A 109.4(9) . . ?
F27A C12A F26A 105.7(9) . . ?
F25A C12A F26A 106.8(9) . . ?
F27A C12A C9A 111.6(9) . . ?
F25A C12A C9A 111.9(9) . . ?
F26A C12A C9A 111.1(9) . . ?
C9C O3C Al1A 145.6(8) . . ?
O3C C9C C12C 106.9(7) . . ?
O3C C9C C10C 113.9(7) . . ?
C12C C9C C10C 107.0(6) . . ?
O3C C9C C11C 114.8(7) . . ?
C12C C9C C11C 107.8(6) . . ?
C10C C9C C11C 106.0(7) . . ?
F21C C10C F19C 108.4(7) . . ?
F21C C10C F20C 109.5(8) . . ?
F19C C10C F20C 105.3(7) . . ?
F21C C10C C9C 115.6(7) . . ?
F19C C10C C9C 109.6(7) . . ?
F20C C10C C9C 108.0(7) . . ?
F24C C11C F23C 108.9(7) . . ?
F24C C11C F22C 107.9(7) . . ?
F23C C11C F22C 107.7(6) . . ?
F24C C11C C9C 109.9(6) . . ?
F23C C11C C9C 114.6(7) . . ?
F22C C11C C9C 107.6(7) . . ?
F25C C12C F27C 105.3(7) . . ?
F25C C12C F26C 109.7(8) . . ?
F27C C12C F26C 107.3(7) . . ?
F25C C12C C9C 110.7(7) . . ?
F27C C12C C9C 113.9(7) . . ?
F26C C12C C9C 109.7(7) . . ?
C13A O4A Al1A 145.1(7) . . ?
O4A C13A C14A 110.9(7) . . ?
O4A C13A C16A 111.2(7) . . ?
C14A C13A C16A 110.2(7) . . ?
O4A C13A C15A 106.6(7) . . ?
C14A C13A C15A 108.1(6) . . ?
C16A C13A C15A 109.7(6) . . ?
F30A C14A F29A 108.1(7) . . ?
F30A C14A F28A 107.5(7) . . ?
F29A C14A F28A 105.8(7) . . ?
F30A C14A C13A 113.2(7) . . ?
F29A C14A C13A 112.4(7) . . ?
F28A C14A C13A 109.5(7) . . ?
F33A C15A F31A 108.9(8) . . ?
F33A C15A F32A 107.0(8) . . ?
F31A C15A F32A 108.6(8) . . ?
F33A C15A C13A 111.9(7) . . ?
F31A C15A C13A 110.1(7) . . ?
F32A C15A C13A 110.3(7) . . ?
F35A C16A F34A 110.3(7) . . ?
F35A C16A F36A 106.5(8) . . ?
F34A C16A F36A 107.7(7) . . ?
F35A C16A C13A 113.5(7) . . ?
F34A C16A C13A 109.9(7) . . ?
F36A C16A C13A 108.7(6) . . ?
C13C O4C Al1A 149.3(11) . . ?
O4C C13C C14C 111.9(10) . . ?
O4C C13C C16C 109.4(10) . . ?
C14C C13C C16C 109.1(9) . . ?
O4C C13C C15C 110.2(10) . . ?
C14C C13C C15C 107.6(9) . . ?
C16C C13C C15C 108.6(9) . . ?
F28C C14C F30C 108.4(10) . . ?
F28C C14C F29C 110.0(11) . . ?
F30C C14C F29C 104.5(11) . . ?
F28C C14C C13C 112.6(10) . . ?
F30C C14C C13C 112.1(10) . . ?
F29C C14C C13C 109.0(10) . . ?
F33C C15C F32C 112.3(12) . . ?
F33C C15C F31C 109.8(12) . . ?
F32C C15C F31C 103.6(11) . . ?
F33C C15C C13C 109.1(10) . . ?
F32C C15C C13C 113.1(11) . . ?
F31C C15C C13C 108.8(11) . . ?
F34C C16C F35C 103.3(10) . . ?
F34C C16C F36C 112.0(11) . . ?
F35C C16C F36C 112.1(10) . . ?
F34C C16C C13C 109.4(9) . . ?
F35C C16C C13C 111.2(10) . . ?
F36C C16C C13C 108.8(9) . . ?
O118 C101 C102 111.1(4) . . ?
O118 C101 H10A 109.4 . . ?
C102 C101 H10A 109.4 . . ?
O118 C101 H10B 109.4 . . ?
C102 C101 H10B 109.4 . . ?
H10A C101 H10B 108.0 . . ?
O103 C102 C101 111.5(4) . . ?
O103 C102 H10C 109.3 . . ?
C101 C102 H10C 109.3 . . ?
O103 C102 H10D 109.3 . . ?
C101 C102 H10D 109.3 . . ?
H10C C102 H10D 108.0 . . ?
C104 O103 C102 115.3(4) . . ?
O103 C104 C105 111.9(5) . . ?
O103 C104 H10E 109.2 . . ?
C105 C104 H10E 109.2 . . ?
O103 C104 H10F 109.2 . . ?
C105 C104 H10F 109.2 . . ?
H10E C104 H10F 107.9 . . ?
O106 C105 C104 111.1(5) . . ?
O106 C105 H10G 109.4 . . ?
C104 C105 H10G 109.4 . . ?
O106 C105 H10H 109.4 . . ?
C104 C105 H10H 109.4 . . ?
H10G C105 H10H 108.0 . . ?
C107 O106 C105 115.0(4) . . ?
O106 C107 C108 110.5(5) . . ?
O106 C107 H10I 109.6 . . ?
C108 C107 H10I 109.6 . . ?
O106 C107 H10J 109.6 . . ?
C108 C107 H10J 109.6 . . ?
H10I C107 H10J 108.1 . . ?
O109 C108 C107 111.9(4) . . ?
O109 C108 H10K 109.2 . . ?
C107 C108 H10K 109.2 . . ?
O109 C108 H10L 109.2 . . ?
C107 C108 H10L 109.2 . . ?
H10K C108 H10L 107.9 . . ?
C110 O109 C108 115.3(4) . . ?
O109 C110 C111 111.8(4) . . ?
O109 C110 H11A 109.3 . . ?
C111 C110 H11A 109.3 . . ?
O109 C110 H11B 109.3 . . ?
C111 C110 H11B 109.3 . . ?
H11A C110 H11B 107.9 . . ?
O112 C111 C110 112.2(4) . . ?
O112 C111 H11C 109.2 . . ?
C110 C111 H11C 109.2 . . ?
O112 C111 H11D 109.2 . . ?
C110 C111 H11D 109.2 . . ?
H11C C111 H11D 107.9 . . ?
C113 O112 C111 115.3(4) . . ?
O112 C113 C114 111.9(4) . . ?
O112 C113 H11E 109.2 . . ?
C114 C113 H11E 109.2 . . ?
O112 C113 H11F 109.2 . . ?
C114 C113 H11F 109.2 . . ?
H11E C113 H11F 107.9 . . ?
O115 C114 C113 112.5(4) . . ?
O115 C114 H11G 109.1 . . ?
C113 C114 H11G 109.1 . . ?
O115 C114 H11H 109.1 . . ?
C113 C114 H11H 109.1 . . ?
H11G C114 H11H 107.8 . . ?
C114 O115 C116 115.0(4) . . ?
O115 C116 C117 111.5(4) . . ?
O115 C116 H11I 109.3 . . ?
C117 C116 H11I 109.3 . . ?
O115 C116 H11J 109.3 . . ?
C117 C116 H11J 109.3 . . ?
H11I C116 H11J 108.0 . . ?
O118 C117 C116 110.9(4) . . ?
O118 C117 H11K 109.5 . . ?
C116 C117 H11K 109.5 . . ?
O118 C117 H11L 109.5 . . ?
C116 C117 H11L 109.5 . . ?
H11K C117 H11L 108.0 . . ?
C117 O118 C101 113.9(4) . . ?
O218 C201 C202 108.6(5) . . ?
O218 C201 H20A 110.0 . . ?
C202 C201 H20A 110.0 . . ?
O218 C201 H20B 110.0 . . ?
C202 C201 H20B 110.0 . . ?
H20A C201 H20B 108.4 . . ?
O203 C202 C201 108.3(5) . . ?
O203 C202 H20C 110.0 . . ?
C201 C202 H20C 110.0 . . ?
O203 C202 H20D 110.0 . . ?
C201 C202 H20D 110.0 . . ?
H20C C202 H20D 108.4 . . ?
C202 O203 C204 113.0(5) . . ?
O203 C204 C205 109.6(5) . . ?
O203 C204 H20E 109.8 . . ?
C205 C204 H20E 109.8 . . ?
O203 C204 H20F 109.8 . . ?
C205 C204 H20F 109.8 . . ?
H20E C204 H20F 108.2 . . ?
O206 C205 C204 107.7(5) . . ?
O206 C205 H20G 110.2 . . ?
C204 C205 H20G 110.2 . . ?
O206 C205 H20H 110.2 . . ?
C204 C205 H20H 110.2 . . ?
H20G C205 H20H 108.5 . . ?
C207 O206 C205 113.0(5) . . ?
O206 C207 C208 109.6(6) . . ?
O206 C207 H20I 109.7 . . ?
C208 C207 H20I 109.7 . . ?
O206 C207 H20J 109.7 . . ?
C208 C207 H20J 109.7 . . ?
H20I C207 H20J 108.2 . . ?
O209 C208 C207 108.7(5) . . ?
O209 C208 H20K 110.0 . . ?
C207 C208 H20K 110.0 . . ?
O209 C208 H20L 110.0 . . ?
C207 C208 H20L 110.0 . . ?
H20K C208 H20L 108.3 . . ?
C210 O209 C208 113.2(5) . . ?
O209 C210 C211 110.3(5) . . ?
O209 C210 H21A 109.6 . . ?
C211 C210 H21A 109.6 . . ?
O209 C210 H21B 109.6 . . ?
C211 C210 H21B 109.6 . . ?
H21A C210 H21B 108.1 . . ?
O212 C211 C210 107.6(5) . . ?
O212 C211 H21C 110.2 . . ?
C210 C211 H21C 110.2 . . ?
O212 C211 H21D 110.2 . . ?
C210 C211 H21D 110.2 . . ?
H21C C211 H21D 108.5 . . ?
C211 O212 C213 111.1(5) . . ?
O212 C213 C214 109.3(5) . . ?
O212 C213 H21E 109.8 . . ?
C214 C213 H21E 109.8 . . ?
O212 C213 H21F 109.8 . . ?
C214 C213 H21F 109.8 . . ?
H21E C213 H21F 108.3 . . ?
O215 C214 C213 108.8(5) . . ?
O215 C214 H21G 109.9 . . ?
C213 C214 H21G 109.9 . . ?
O215 C214 H21H 109.9 . . ?
C213 C214 H21H 109.9 . . ?
H21G C214 H21H 108.3 . . ?
C214 O215 C216 112.5(5) . . ?
O215 C216 C217 109.3(5) . . ?
O215 C216 H21I 109.8 . . ?
C217 C216 H21I 109.8 . . ?
O215 C216 H21J 109.8 . . ?
C217 C216 H21J 109.8 . . ?
H21I C216 H21J 108.3 . . ?
O218 C217 C216 108.6(5) . . ?
O218 C217 H21K 110.0 . . ?
C216 C217 H21K 110.0 . . ?
O218 C217 H21L 110.0 . . ?
C216 C217 H21L 110.0 . . ?
H21K C217 H21L 108.4 . . ?
C217 O218 C201 111.9(5) . . ?
O418 C401 C402 109.7(19) . . ?
O418 C401 H40A 109.7 . . ?
C402 C401 H40A 109.7 . . ?
O418 C401 H40B 109.7 . . ?
C402 C401 H40B 109.7 . . ?
H40A C401 H40B 108.2 . . ?
O403 C402 C401 106.6(17) . . ?
O403 C402 H40C 110.4 . . ?
C401 C402 H40C 110.4 . . ?
O403 C402 H40D 110.4 . . ?
C401 C402 H40D 110.4 . . ?
H40C C402 H40D 108.6 . . ?
C404 O403 C402 110.8(16) . . ?
O403 C404 C405 110(2) . . ?
O403 C404 H40E 109.7 . . ?
C405 C404 H40E 109.7 . . ?
O403 C404 H40F 109.7 . . ?
C405 C404 H40F 109.7 . . ?
H40E C404 H40F 108.2 . . ?
O406 C405 C404 107.9(19) . . ?
O406 C405 H40G 110.1 . . ?
C404 C405 H40G 110.1 . . ?
O406 C405 H40H 110.1 . . ?
C404 C405 H40H 110.1 . . ?
H40G C405 H40H 108.4 . . ?
C407 O406 C405 112.3(16) . . ?
O406 C407 C408 110.4(18) . . ?
O406 C407 H40I 109.6 . . ?
C408 C407 H40I 109.6 . . ?
O406 C407 H40J 109.6 . . ?
C408 C407 H40J 109.6 . . ?
H40I C407 H40J 108.1 . . ?
O409 C408 C407 106.7(17) . . ?
O409 C408 H40K 110.4 . . ?
C407 C408 H40K 110.4 . . ?
O409 C408 H40L 110.4 . . ?
C407 C408 H40L 110.4 . . ?
H40K C408 H40L 108.6 . . ?
C410 O409 C408 113.6(16) . . ?
O409 C410 C411 113.2(19) . . ?
O409 C410 H41A 108.9 . . ?
C411 C410 H41A 108.9 . . ?
O409 C410 H41B 108.9 . . ?
C411 C410 H41B 108.9 . . ?
H41A C410 H41B 107.8 . . ?
O412 C411 C410 108.8(18) . . ?
O412 C411 H41C 109.9 . . ?
C410 C411 H41C 109.9 . . ?
O412 C411 H41D 109.9 . . ?
C410 C411 H41D 109.9 . . ?
H41C C411 H41D 108.3 . . ?
C413 O412 C411 113.5(16) . . ?
O412 C413 C414 111.4(19) . . ?
O412 C413 H41E 109.4 . . ?
C414 C413 H41E 109.4 . . ?
O412 C413 H41F 109.4 . . ?
C414 C413 H41F 109.4 . . ?
H41E C413 H41F 108.0 . . ?
O415 C414 C413 108.9(18) . . ?
O415 C414 H41G 109.9 . . ?
C413 C414 H41G 109.9 . . ?
O415 C414 H41H 109.9 . . ?
C413 C414 H41H 109.9 . . ?
H41G C414 H41H 108.3 . . ?
C416 O415 C414 113.3(16) . . ?
O415 C416 C417 111.4(19) . . ?
O415 C416 H41I 109.3 . . ?
C417 C416 H41I 109.3 . . ?
O415 C416 H41J 109.3 . . ?
C417 C416 H41J 109.3 . . ?
H41I C416 H41J 108.0 . . ?
O418 C417 C416 108.8(17) . . ?
O418 C417 H41K 109.9 . . ?
C416 C417 H41K 109.9 . . ?
O418 C417 H41L 109.9 . . ?
C416 C417 H41L 109.9 . . ?
H41K C417 H41L 108.3 . . ?
C417 O418 C401 113.6(15) . . ?
F501 C501 C502 118.2(4) . . ?
F501 C501 C506 121.8(4) . . ?
C502 C501 C506 120.0 . . ?
C501 C502 C503 120.0 . . ?
C501 C502 H50A 120.0 . . ?
C503 C502 H50A 120.0 . . ?
C504 C503 C502 120.0 . . ?
C504 C503 H50B 120.0 . . ?
C502 C503 H50B 120.0 . . ?
C503 C504 C505 120.0 . . ?
C503 C504 H50C 120.0 . . ?
C505 C504 H50C 120.0 . . ?
C506 C505 C504 120.0 . . ?
C506 C505 H50D 120.0 . . ?
C504 C505 H50D 120.0 . . ?
C505 C506 C501 120.0 . . ?
C505 C506 H50E 120.0 . . ?
C501 C506 H50E 120.0 . . ?
F511 C511 C512 130.9(11) . . ?
F511 C511 C516 109.0(11) . . ?
C512 C511 C516 120.0 . . ?
C511 C512 C513 120.0 . . ?
C511 C512 H51A 120.0 . . ?
C513 C512 H51A 120.0 . . ?
C514 C513 C512 120.0 . . ?
C514 C513 H51B 120.0 . . ?
C512 C513 H51B 120.0 . . ?
C513 C514 C515 120.0 . . ?
C513 C514 H51C 120.0 . . ?
C515 C514 H51C 120.0 . . ?
C516 C515 C514 120.0 . . ?
C516 C515 H51D 120.0 . . ?
C514 C515 H51D 120.0 . . ?
C515 C516 C511 120.0 . . ?
C515 C516 H51E 120.0 . . ?
C511 C516 H51E 120.0 . . ?
F601 C601 C602 115.3(5) . . ?
F601 C601 C606 124.7(5) . . ?
C602 C601 C606 120.0 . . ?
C603 C602 C601 120.0 . . ?
C603 C602 H60A 120.0 . . ?
C601 C602 H60A 120.0 . . ?
C602 C603 C604 120.0 . . ?
C602 C603 H60B 120.0 . . ?
C604 C603 H60B 120.0 . . ?
C605 C604 C603 120.0 . . ?
C605 C604 H60C 120.0 . . ?
C603 C604 H60C 120.0 . . ?
C604 C605 C606 120.0 . . ?
C604 C605 H60D 120.0 . . ?
C606 C605 H60D 120.0 . . ?
C605 C606 C601 120.0 . . ?
C605 C606 H60E 120.0 . . ?
C601 C606 H60E 120.0 . . ?
F611 C611 C612 127.7(8) . . ?
F611 C611 C616 112.2(8) . . ?
C612 C611 C616 120.0 . . ?
C611 C612 C613 120.0 . . ?
C611 C612 H61A 120.0 . . ?
C613 C612 H61A 120.0 . . ?
C614 C613 C612 120.0 . . ?
C614 C613 H61B 120.0 . . ?
C612 C613 H61B 120.0 . . ?
C613 C614 C615 120.0 . . ?
C613 C614 H61C 120.0 . . ?
C615 C614 H61C 120.0 . . ?
C616 C615 C614 120.0 . . ?
C616 C615 H61D 120.0 . . ?
C614 C615 H61D 120.0 . . ?
C615 C616 C611 120.0 . . ?
C615 C616 H61E 120.0 . . ?
C611 C616 H61E 120.0 . . ?
F701 C701 C702 125.4(4) . . ?
F701 C701 C706 114.5(4) . . ?
C702 C701 C706 120.0 . . ?
C701 C702 C703 120.0 . . ?
C701 C702 H70A 120.0 . . ?
C703 C702 H70A 120.0 . . ?
C702 C703 C704 120.0 . . ?
C702 C703 H70B 120.0 . . ?
C704 C703 H70B 120.0 . . ?
C705 C704 C703 120.0 . . ?
C705 C704 H70C 120.0 . . ?
C703 C704 H70C 120.0 . . ?
C704 C705 C706 120.0 . . ?
C704 C705 H70D 120.0 . . ?
C706 C705 H70D 120.0 . . ?
C705 C706 C701 120.0 . . ?
C705 C706 H70E 120.0 . . ?
C701 C706 H70E 120.0 . . ?
F711 C711 C712 94.8(17) . . ?
F711 C711 C716 145.1(17) . . ?
C712 C711 C716 120.0 . . ?
C711 C712 C713 120.0 . . ?
C711 C712 H71A 120.0 . . ?
C713 C712 H71A 120.0 . . ?
C714 C713 C712 120.0 . . ?
C714 C713 H71B 120.0 . . ?
C712 C713 H71B 120.0 . . ?
C713 C714 C715 120.0 . . ?
C713 C714 H71C 120.0 . . ?
C715 C714 H71C 120.0 . . ?
C714 C715 C716 120.0 . . ?
C714 C715 H71D 120.0 . . ?
C716 C715 H71D 120.0 . . ?
C715 C716 C711 120.0 . . ?
C715 C716 H71E 120.0 . . ?
C711 C716 H71E 120.0 . . ?
F801 C801 C802 117.9(5) . . ?
F801 C801 C806 122.0(5) . . ?
C802 C801 C806 120.0 . . ?
C801 C802 C803 120.0 . . ?
C801 C802 H80A 120.0 . . ?
C803 C802 H80A 120.0 . . ?
C804 C803 C802 120.0 . . ?
C804 C803 H80B 120.0 . . ?
C802 C803 H80B 120.0 . . ?
C805 C804 C803 120.0 . . ?
C805 C804 H80C 120.0 . . ?
C803 C804 H80C 120.0 . . ?
C806 C805 C804 120.0 . . ?
C806 C805 H80D 120.0 . . ?
C804 C805 H80D 120.0 . . ?
C805 C806 C801 120.0 . . ?
C805 C806 H80E 120.0 . . ?
C801 C806 H80E 120.0 . . ?
F811 C811 C812 124.5(8) . . ?
F811 C811 C816 115.5(8) . . ?
C812 C811 C816 120.0 . . ?
C811 C812 C813 120.0 . . ?
C811 C812 H81A 120.0 . . ?
C813 C812 H81A 120.0 . . ?
C812 C813 C814 120.0 . . ?
C812 C813 H81B 120.0 . . ?
C814 C813 H81B 120.0 . . ?
C815 C814 C813 120.0 . . ?
C815 C814 H81C 120.0 . . ?
C813 C814 H81C 120.0 . . ?
C814 C815 C816 120.0 . . ?
C814 C815 H81D 120.0 . . ?
C816 C815 H81D 120.0 . . ?
C815 C816 C811 120.0 . . ?
C815 C816 H81E 120.0 . . ?
C811 C816 H81E 120.0 . . ?
F901 C901 C902 116.4(8) . . ?
F901 C901 C903 121.2(8) . 3_767 ?
C902 C901 C903 122.4(7) . 3_767 ?
F901 C901 H901 2.4 . . ?
C902 C901 H901 118.8 . . ?
C903 C901 H901 118.8 3_767 . ?
C903 C902 C901 111.0(6) . . ?
C903 C902 H902 124.5 . . ?
C901 C902 H902 124.5 . . ?
C902 C903 C901 126.7(7) . 3_767 ?
C902 C903 H903 116.7 . . ?
C901 C903 H903 116.7 3_767 . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        26.40
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         1.148
_refine_diff_density_min         -1.488
_refine_diff_density_rms         0.104