#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:54:30 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179905 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/01/7020116.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_7020116
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(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_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'
_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             2012-01-18
_audit_creation_method
;
Olex2 1.1
(compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.0003(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.7737(7)
_cell_length_b                   15.8400(6)
_cell_length_c                   35.5352(12)
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.0251
_cell_measurement_theta_min      2.4380
_cell_volume                     11069.2(7)
_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  'SHELXL-97 (Sheldrick, 2008)'
_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.
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            99060
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_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    0.695
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6513
_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    1.821
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.148
_refine_diff_density_min         -1.488
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1980
_refine_ls_number_reflns         22436
_refine_ls_number_restraints     7127
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0719
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1009P)²+39.0146P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1861
_refine_ls_wR_factor_ref         0.2049
_reflns_number_gt                16948
_reflns_number_total             22436
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30379e.txt
_cod_data_source_block           input2
_cod_database_code               7020116
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
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_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
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 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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 .
