#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:54:30 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179905 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/01/7020115.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7020115
loop_
_publ_author_name
'Higelin, Alexander'
'Haber, Christoph'
'Meier, Stefan'
'Krossing, Ingo'
_publ_section_title
;
 Isolated cationic crown ether complexes of gallium(I) and indium(I).
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12011
_journal_page_last               12015
_journal_paper_doi               10.1039/c2dt30379e
_journal_volume                  41
_journal_year                    2012
_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_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'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-01-05
_audit_creation_method
;
Olex2 1.1
(compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.9320(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.7449(3)
_cell_length_b                   15.9218(2)
_cell_length_c                   35.6744(6)
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.945
_cell_measurement_theta_min      2.304
_cell_volume                     11155.1(3)
_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)'
_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       'ω and φ scans'
_diffrn_radiation_monochromator  'double mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_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_source                   'ImuS microsource'
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_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 λ/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_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
_refine_diff_density_max         0.824
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.102
_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_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0539
_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/[σ²(Fo²)+(0.0703P)²+31.1683P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1519
_reflns_number_gt                19041
_reflns_number_total             24937
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30379e.txt
_cod_data_source_block           input
_cod_database_code               7020115
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'
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_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'
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
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 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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 .
