#------------------------------------------------------------------------------
#$Date: 2016-10-08 00:50:39 +0300 (Sat, 08 Oct 2016) $
#$Revision: 187024 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/35/1543569.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_1543569
loop_
_publ_author_name
'Su, Yuanting'
'Wang, Xingyong'
'Wang, Lei'
'Zhang, Zaichao'
'Wang, Xinping'
'Song, You'
'Power, Philip P.'
_publ_section_title
;
 Thermally controlling the singlet--triplet energy gap of a diradical in
 the solid state
;
_journal_issue                   10
_journal_name_full               'Chem. Sci.'
_journal_page_first              6514
_journal_paper_doi               10.1039/C6SC01825D
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety         'C46 H40 N2, 2(C16 Al F36 O4)'
_chemical_formula_sum            'C78 H40 Al2 F72 N2 O8'
_chemical_formula_weight         2555.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-10-09 deposited with the CCDC.
2016-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 109.105(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.262(3)
_cell_length_b                   13.956(2)
_cell_length_c                   20.301(3)
_cell_measurement_reflns_used    9905
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      2.39
_cell_volume                     4621.3(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'APEX2 CCD detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            39046
_diffrn_reflns_theta_full        27.30
_diffrn_reflns_theta_max         27.30
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.233
_exptl_absorpt_correction_T_max  0.9462
_exptl_absorpt_correction_T_min  0.9291
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2011)'
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2520
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1199
_refine_ls_number_reflns         10300
_refine_ls_number_restraints     2832
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0892P)²+2.8997P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1394
_refine_ls_wR_factor_ref         0.1581
_reflns_number_gt                7795
_reflns_number_total             10300
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6sc01825d2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 1543568--1543569.cif.
;
_cod_original_cell_volume        4621.4(13)
_cod_original_sg_symbol_Hall     '-P 2ybc  '
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               1543569
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Al1 Al 0.25091(4) 0.31677(4) 0.75263(3) 0.01787(15) Uani 1 1 d U . .
C1 C 0.36996(13) 0.22252(16) 0.69663(11) 0.0240(5) Uani 1 1 d . . .
C2 C 0.39468(16) 0.1315(2) 0.74246(13) 0.0348(6) Uani 1 1 d . A .
C3 C 0.44110(17) 0.2957(2) 0.71759(15) 0.0390(6) Uani 1 1 d . A .
C4 C 0.35211(15) 0.19530(18) 0.61848(12) 0.0293(5) Uani 1 1 d . A .
C17 C 0.45775(13) 0.56758(16) 0.52786(12) 0.0240(4) Uani 1 1 d . . .
C18 C 0.44552(16) 0.46823(17) 0.53203(14) 0.0315(5) Uani 1 1 d . . .
H18A H 0.4080 0.4458 0.5539 0.038 Uiso 1 1 calc R . .
C19 C 0.48696(16) 0.40291(17) 0.50501(14) 0.0319(5) Uani 1 1 d . . .
H19 H 0.4776 0.3364 0.5089 0.038 Uiso 1 1 calc R . .
C20 C 0.30666(13) 0.75904(16) 0.59579(11) 0.0225(4) Uani 1 1 d . . .
C21 C 0.34058(14) 0.78856(16) 0.54511(12) 0.0252(5) Uani 1 1 d . . .
H21A H 0.3271 0.8496 0.5237 0.030 Uiso 1 1 calc R . .
C22 C 0.39330(14) 0.72904(16) 0.52642(12) 0.0259(5) Uani 1 1 d . . .
H22A H 0.4182 0.7507 0.4937 0.031 Uiso 1 1 calc R . .
C23 C 0.41113(13) 0.63606(16) 0.55500(11) 0.0234(4) Uani 1 1 d . . .
C24 C 0.37962(14) 0.61004(16) 0.60807(12) 0.0256(5) Uani 1 1 d . . .
H24A H 0.3933 0.5492 0.6297 0.031 Uiso 1 1 calc R . .
C25 C 0.32937(14) 0.67026(16) 0.62968(12) 0.0257(5) Uani 1 1 d . . .
H25A H 0.3103 0.6522 0.6668 0.031 Uiso 1 1 calc R . .
C26 C 0.19169(13) 0.86949(16) 0.55679(11) 0.0222(4) Uani 1 1 d . . .
C27 C 0.17819(15) 0.96557(16) 0.56783(12) 0.0278(5) Uani 1 1 d . . .
H27A H 0.2061 0.9953 0.6112 0.033 Uiso 1 1 calc R . .
C28 C 0.12341(16) 1.01710(18) 0.51450(13) 0.0321(5) Uani 1 1 d . . .
H28A H 0.1150 1.0832 0.5212 0.039 Uiso 1 1 calc R . .
C29 C 0.08027(14) 0.97408(19) 0.45117(13) 0.0303(5) Uani 1 1 d . . .
C30 C 0.09365(15) 0.87746(19) 0.44246(12) 0.0317(5) Uani 1 1 d . . .
H30A H 0.0640 0.8469 0.3998 0.038 Uiso 1 1 calc R . .
C31 C 0.14897(15) 0.82497(17) 0.49422(12) 0.0275(5) Uani 1 1 d . . .
H31A H 0.1578 0.7591 0.4872 0.033 Uiso 1 1 calc R . .
C32 C 0.02036(17) 1.0302(2) 0.39351(15) 0.0436(7) Uani 1 1 d . . .
H32A H 0.0376 1.0287 0.3521 0.065 Uiso 1 1 calc R . .
H32B H 0.0187 1.0966 0.4085 0.065 Uiso 1 1 calc R . .
H32C H -0.0343 1.0016 0.3824 0.065 Uiso 1 1 calc R . .
C33 C 0.24030(14) 0.81720(16) 0.67764(11) 0.0229(4) Uani 1 1 d . . .
C34 C 0.31003(15) 0.82372(18) 0.73644(12) 0.0295(5) Uani 1 1 d . . .
H34A H 0.3630 0.8248 0.7318 0.035 Uiso 1 1 calc R . .
C35 C 0.30114(16) 0.82858(19) 0.80158(12) 0.0328(5) Uani 1 1 d . . .
H35A H 0.3485 0.8339 0.8418 0.039 Uiso 1 1 calc R . .
C36 C 0.22436(17) 0.82577(17) 0.80927(12) 0.0307(5) Uani 1 1 d . . .
C37 C 0.15573(16) 0.81812(18) 0.75020(13) 0.0316(5) Uani 1 1 d . . .
H37A H 0.1029 0.8152 0.7551 0.038 Uiso 1 1 calc R . .
C38 C 0.16267(14) 0.81469(17) 0.68472(13) 0.0280(5) Uani 1 1 d . . .
H38A H 0.1150 0.8106 0.6447 0.034 Uiso 1 1 calc R . .
C39 C 0.2158(2) 0.8295(2) 0.88057(14) 0.0440(7) Uani 1 1 d . . .
H39A H 0.2608 0.8672 0.9118 0.066 Uiso 1 1 calc R . .
H39B H 0.2176 0.7642 0.8989 0.066 Uiso 1 1 calc R . .
H39C H 0.1633 0.8594 0.8775 0.066 Uiso 1 1 calc R . .
F1 F 0.47064(10) 0.10198(14) 0.74967(9) 0.0509(5) Uani 1 1 d . . .
F2 F 0.39196(11) 0.14836(14) 0.80600(8) 0.0486(4) Uani 1 1 d . . .
F3 F 0.34408(11) 0.05912(12) 0.71504(10) 0.0508(4) Uani 1 1 d . . .
F4 F 0.50050(10) 0.27296(16) 0.69151(10) 0.0587(5) Uani 1 1 d . . .
F5 F 0.41469(11) 0.38312(12) 0.69515(10) 0.0516(4) Uani 1 1 d . . .
F6 F 0.47547(10) 0.30093(14) 0.78683(9) 0.0500(4) Uani 1 1 d . . .
F7 F 0.40799(11) 0.13574(14) 0.60945(9) 0.0518(5) Uani 1 1 d . . .
F8 F 0.28006(9) 0.15399(11) 0.59291(8) 0.0368(3) Uani 1 1 d . . .
F9 F 0.35145(10) 0.27335(12) 0.58036(8) 0.0405(4) Uani 1 1 d . . .
N1 N 0.24821(11) 0.81570(13) 0.61082(9) 0.0222(4) Uani 1 1 d . . .
O1 O 0.30077(10) 0.26034(12) 0.70261(8) 0.0269(3) Uani 1 1 d . A .
O4 O 0.16149(11) 0.36309(14) 0.69647(9) 0.0348(4) Uani 1 1 d . A .
O2 O 0.31576(13) 0.40416(15) 0.79983(11) 0.0221(4) Uani 0.420(4) 1 d PU A 1
C5 C 0.3337(4) 0.4630(5) 0.8553(4) 0.0225(14) Uiso 0.420(4) 1 d PDU A 1
C6 C 0.2563(4) 0.5173(5) 0.8576(3) 0.0270(16) Uiso 0.420(4) 1 d PDU A 1
C7 C 0.3704(4) 0.4060(5) 0.9246(3) 0.0256(15) Uiso 0.420(4) 1 d PDU A 1
C8 C 0.3955(4) 0.5391(5) 0.8472(4) 0.0259(18) Uiso 0.420(4) 1 d PDU A 1
F10 F 0.2669(3) 0.5623(4) 0.9171(3) 0.0329(12) Uiso 0.420(4) 1 d PDU A 1
F11 F 0.1942(3) 0.4564(4) 0.8466(3) 0.0291(11) Uiso 0.420(4) 1 d PDU A 1
F12 F 0.2343(3) 0.5865(4) 0.8084(3) 0.0413(14) Uiso 0.420(4) 1 d PDU A 1
F13 F 0.4144(4) 0.4652(4) 0.9764(2) 0.0306(11) Uiso 0.420(4) 1 d PDU A 1
F14 F 0.4228(3) 0.3412(4) 0.9208(3) 0.0366(11) Uiso 0.420(4) 1 d PDU A 1
F15 F 0.3121(3) 0.3653(3) 0.9438(2) 0.0295(10) Uiso 0.420(4) 1 d PDU A 1
F16 F 0.4008(4) 0.6187(3) 0.8847(3) 0.0266(12) Uiso 0.420(4) 1 d PDU A 1
F17 F 0.3747(3) 0.5718(3) 0.7815(2) 0.0251(10) Uiso 0.420(4) 1 d PDU A 1
F18 F 0.4691(3) 0.4989(4) 0.8623(3) 0.0300(12) Uiso 0.420(4) 1 d PDU A 1
O2' O 0.31576(13) 0.40416(15) 0.79983(11) 0.0221(4) Uani 0.344(5) 1 d PU A 2
C5' C 0.3302(4) 0.4689(6) 0.8529(4) 0.0238(16) Uiso 0.344(5) 1 d PDU A 2
C6' C 0.2544(5) 0.5339(6) 0.8448(4) 0.0233(19) Uiso 0.344(5) 1 d PDU A 2
C7' C 0.3539(5) 0.4186(6) 0.9248(4) 0.0301(19) Uiso 0.344(5) 1 d PDU A 2
C8' C 0.4060(5) 0.5283(6) 0.8502(5) 0.026(2) Uiso 0.344(5) 1 d PDU A 2
F10' F 0.2595(4) 0.5844(5) 0.9012(3) 0.0298(14) Uiso 0.344(5) 1 d PDU A 2
F11' F 0.1864(3) 0.4808(5) 0.8269(3) 0.0286(13) Uiso 0.344(5) 1 d PDU A 2
F12' F 0.2451(6) 0.5960(5) 0.7941(4) 0.0356(19) Uiso 0.344(5) 1 d PDU A 2
F13' F 0.3922(4) 0.4796(4) 0.9775(2) 0.0314(14) Uiso 0.344(5) 1 d PDU A 2
F14' F 0.4001(4) 0.3412(4) 0.9254(3) 0.0374(14) Uiso 0.344(5) 1 d PDU A 2
F15' F 0.2901(4) 0.3854(4) 0.9390(3) 0.0231(12) Uiso 0.344(5) 1 d PDU A 2
F16' F 0.4200(3) 0.6039(3) 0.8938(3) 0.0238(13) Uiso 0.344(5) 1 d PDU A 2
F17' F 0.3957(4) 0.5560(4) 0.7843(3) 0.0215(12) Uiso 0.344(5) 1 d PDU A 2
F18' F 0.4756(3) 0.4784(5) 0.8737(4) 0.0279(13) Uiso 0.344(5) 1 d PDU A 2
O2A O 0.3123(9) 0.3846(10) 0.8246(8) 0.027(2) Uani 0.144(3) 1 d PU A 8
C5A C 0.3354(6) 0.4686(8) 0.8557(5) 0.026(2) Uiso 0.144(3) 1 d PDU A 8
C6A C 0.2613(7) 0.5378(10) 0.8429(7) 0.028(3) Uiso 0.144(3) 1 d PDU A 8
C7A C 0.3691(8) 0.4444(9) 0.9336(6) 0.033(3) Uiso 0.144(3) 1 d PDU A 8
C8A C 0.4039(7) 0.5214(9) 0.8341(7) 0.027(3) Uiso 0.144(3) 1 d PDU A 8
F10A F 0.2763(7) 0.6067(8) 0.8910(5) 0.033(3) Uiso 0.144(3) 1 d PDU A 8
F11A F 0.1940(7) 0.4913(10) 0.8433(8) 0.029(2) Uiso 0.144(3) 1 d PDU A 8
F12A F 0.2402(8) 0.5809(9) 0.7812(6) 0.030(4) Uiso 0.144(3) 1 d PDU A 8
F13A F 0.4136(7) 0.5179(8) 0.9712(5) 0.040(3) Uiso 0.144(3) 1 d PDU A 8
F14A F 0.4213(6) 0.3701(7) 0.9473(6) 0.033(2) Uiso 0.144(3) 1 d PDU A 8
F15A F 0.3104(7) 0.4249(10) 0.9611(7) 0.059(3) Uiso 0.144(3) 1 d PDU A 8
F16A F 0.4154(6) 0.6106(6) 0.8584(6) 0.033(2) Uiso 0.144(3) 1 d PDU A 8
F17A F 0.3804(8) 0.5224(10) 0.7638(5) 0.054(3) Uiso 0.144(3) 1 d PDU A 8
F18A F 0.4749(5) 0.4743(8) 0.8525(6) 0.0189(19) Uiso 0.144(3) 1 d PDU A 8
O2B O 0.31576(13) 0.40416(15) 0.79983(11) 0.0221(4) Uani 0.092(3) 1 d PU A 9
C5B C 0.3360(8) 0.4602(9) 0.8592(8) 0.025(2) Uiso 0.092(3) 1 d PDU A 9
C6B C 0.2669(8) 0.4626(10) 0.8912(8) 0.032(3) Uiso 0.092(3) 1 d PDU A 9
C7B C 0.4152(8) 0.4180(10) 0.9094(8) 0.034(3) Uiso 0.092(3) 1 d PDU A 9
C8B C 0.3491(9) 0.5640(10) 0.8377(8) 0.031(3) Uiso 0.092(3) 1 d PDU A 9
F10B F 0.2739(10) 0.5359(11) 0.9348(9) 0.028(4) Uiso 0.092(3) 1 d PDU A 9
F11B F 0.1928(9) 0.470(2) 0.8420(11) 0.026(3) Uiso 0.092(3) 1 d PDU A 9
F12B F 0.2639(13) 0.3863(11) 0.9279(10) 0.048(6) Uiso 0.092(3) 1 d PDU A 9
F13B F 0.4314(12) 0.4404(14) 0.9754(7) 0.044(5) Uiso 0.092(3) 1 d PDU A 9
F14B F 0.4087(11) 0.3200(9) 0.9068(9) 0.027(3) Uiso 0.092(3) 1 d PDU A 9
F15B F 0.4808(8) 0.4410(12) 0.8915(8) 0.036(3) Uiso 0.092(3) 1 d PDU A 9
F16B F 0.3810(12) 0.6188(12) 0.8952(8) 0.040(5) Uiso 0.092(3) 1 d PDU A 9
F17B F 0.3995(12) 0.5699(15) 0.8009(11) 0.049(6) Uiso 0.092(3) 1 d PDU A 9
F18B F 0.2777(9) 0.6035(12) 0.7984(9) 0.041(5) Uiso 0.092(3) 1 d PDU A 9
O3 O 0.22650(14) 0.24271(16) 0.81153(12) 0.0239(5) Uani 0.617(3) 1 d PU A 3
C9 C 0.1777(3) 0.1777(4) 0.8273(3) 0.0254(10) Uani 0.617(3) 1 d PDU A 3
C10 C 0.2304(3) 0.1131(3) 0.8883(2) 0.0328(10) Uani 0.617(3) 1 d PDU A 3
C11 C 0.1114(3) 0.2308(3) 0.8504(3) 0.0336(10) Uani 0.617(3) 1 d PDU A 3
C12 C 0.1334(3) 0.1130(3) 0.7635(2) 0.0312(10) Uani 0.617(3) 1 d PDU A 3
F19 F 0.1855(3) 0.0632(3) 0.9186(3) 0.0444(11) Uani 0.617(3) 1 d PDU A 3
F20 F 0.2830(4) 0.1670(6) 0.9368(4) 0.0413(14) Uani 0.617(3) 1 d PDU A 3
F21 F 0.2731(4) 0.0498(4) 0.8647(4) 0.0420(12) Uani 0.617(3) 1 d PDU A 3
F22 F 0.0505(3) 0.1743(4) 0.8524(3) 0.0446(13) Uani 0.617(3) 1 d PDU A 3
F23 F 0.0801(6) 0.3029(5) 0.8068(5) 0.044(2) Uani 0.617(3) 1 d PDU A 3
F24 F 0.1449(3) 0.2686(4) 0.9138(2) 0.0385(10) Uani 0.617(3) 1 d PDU A 3
F25 F 0.1043(5) 0.0319(5) 0.7818(6) 0.0407(16) Uani 0.617(3) 1 d PDU A 3
F26 F 0.1847(6) 0.0882(7) 0.7301(3) 0.0428(17) Uani 0.617(3) 1 d PDU A 3
F27 F 0.0708(2) 0.1585(3) 0.7190(2) 0.0410(9) Uani 0.617(3) 1 d PDU A 3
O3' O 0.22650(14) 0.24271(16) 0.81153(12) 0.0239(5) Uani 0.239(3) 1 d PU A 4
C9' C 0.1690(7) 0.1811(9) 0.8208(5) 0.0279(19) Uani 0.239(3) 1 d PDU A 4
C10' C 0.1930(6) 0.1695(6) 0.9002(5) 0.0370(17) Uani 0.239(3) 1 d PDU A 4
C11' C 0.0792(5) 0.2163(6) 0.7908(4) 0.0324(18) Uani 0.239(3) 1 d PDU A 4
C12' C 0.1776(6) 0.0848(7) 0.7866(5) 0.0323(18) Uani 0.239(3) 1 d PDU A 4
F19' F 0.1596(8) 0.0902(7) 0.9176(7) 0.048(3) Uani 0.239(3) 1 d PDU A 4
F20' F 0.2746(7) 0.1579(16) 0.9288(10) 0.048(4) Uani 0.239(3) 1 d PDU A 4
F21' F 0.1702(8) 0.2437(7) 0.9298(6) 0.044(3) Uani 0.239(3) 1 d PDU A 4
F22' F 0.0299(6) 0.1722(9) 0.8201(5) 0.041(2) Uani 0.239(3) 1 d PDU A 4
F23' F 0.0740(13) 0.3102(8) 0.8010(11) 0.038(4) Uani 0.239(3) 1 d PDU A 4
F24' F 0.0480(5) 0.2010(7) 0.7222(4) 0.043(2) Uani 0.239(3) 1 d PDU A 4
F25' F 0.1166(10) 0.0245(13) 0.7838(15) 0.038(4) Uani 0.239(3) 1 d PDU A 4
F26' F 0.1763(15) 0.0984(18) 0.7209(7) 0.038(4) Uani 0.239(3) 1 d PDU A 4
F27' F 0.2474(4) 0.0416(5) 0.8212(5) 0.0443(18) Uani 0.239(3) 1 d PDU A 4
O3A O 0.2201(10) 0.2224(11) 0.7859(8) 0.027(2) Uani 0.144(3) 1 d PU A 7
C9A C 0.1843(8) 0.1704(10) 0.8238(7) 0.028(2) Uani 0.144(3) 1 d PDU A 7
C10A C 0.2518(8) 0.1229(11) 0.8849(8) 0.036(3) Uani 0.144(3) 1 d PDU A 7
C11A C 0.1296(10) 0.2344(11) 0.8527(9) 0.035(2) Uani 0.144(3) 1 d PDU A 7
C12A C 0.1305(9) 0.0918(11) 0.7766(7) 0.031(3) Uani 0.144(3) 1 d PDU A 7
F19A F 0.2221(10) 0.0889(12) 0.9333(7) 0.052(3) Uani 0.144(3) 1 d PDU A 7
F20A F 0.3105(7) 0.1866(9) 0.9152(8) 0.048(3) Uani 0.144(3) 1 d PDU A 7
F21A F 0.2871(15) 0.0502(15) 0.8626(14) 0.042(5) Uani 0.144(3) 1 d PDU A 7
F22A F 0.0774(10) 0.1833(15) 0.8744(10) 0.042(4) Uani 0.144(3) 1 d PDU A 7
F23A F 0.0852(17) 0.2954(18) 0.8042(13) 0.036(5) Uani 0.144(3) 1 d PDU A 7
F24A F 0.1753(11) 0.2872(11) 0.9063(8) 0.050(3) Uani 0.144(3) 1 d PDU A 7
F25A F 0.1132(10) 0.0227(10) 0.8153(8) 0.046(3) Uani 0.144(3) 1 d PDU A 7
F26A F 0.1669(9) 0.0500(10) 0.7361(7) 0.044(3) Uani 0.144(3) 1 d PDU A 7
F27A F 0.0602(7) 0.1299(10) 0.7366(7) 0.042(3) Uani 0.144(3) 1 d PDU A 7
C13 C 0.1191(3) 0.4001(3) 0.6341(3) 0.0254(8) Uani 0.745(4) 1 d PDU A 5
C14 C 0.1058(2) 0.3248(3) 0.57461(19) 0.0387(8) Uani 0.745(4) 1 d PDU A 5
C15 C 0.0337(2) 0.4303(3) 0.6374(2) 0.0482(10) Uani 0.745(4) 1 d PDU A 5
C16 C 0.1630(2) 0.4871(3) 0.6169(2) 0.0439(9) Uani 0.745(4) 1 d PDU A 5
F28 F 0.0443(4) 0.3508(5) 0.5174(2) 0.0598(14) Uani 0.745(4) 1 d PDU A 5
F29 F 0.0928(4) 0.2396(4) 0.5920(3) 0.0609(14) Uani 0.745(4) 1 d PDU A 5
F30 F 0.1725(2) 0.3174(2) 0.55626(17) 0.0485(8) Uani 0.745(4) 1 d PDU A 5
F31 F -0.0068(3) 0.4873(4) 0.5859(3) 0.0666(16) Uani 0.745(4) 1 d PDU A 5
F32 F 0.0435(5) 0.4755(6) 0.6972(4) 0.076(2) Uani 0.745(4) 1 d PDU A 5
F33 F -0.0124(3) 0.3540(3) 0.6357(3) 0.0762(13) Uani 0.745(4) 1 d PDU A 5
F34 F 0.1345(5) 0.5142(5) 0.5506(3) 0.0678(18) Uani 0.745(4) 1 d PDU A 5
F35 F 0.2428(3) 0.4682(5) 0.6303(4) 0.0647(16) Uani 0.745(4) 1 d PDU A 5
F36 F 0.1557(3) 0.5633(2) 0.6537(2) 0.0647(10) Uani 0.745(4) 1 d PDU A 5
C13' C 0.1194(8) 0.4053(8) 0.6337(8) 0.039(3) Uani 0.255(4) 1 d PDU A 6
C14' C 0.0624(7) 0.3266(7) 0.5954(6) 0.058(3) Uani 0.255(4) 1 d PDU A 6
C15' C 0.0729(6) 0.4924(7) 0.6468(5) 0.049(2) Uani 0.255(4) 1 d PDU A 6
C16' C 0.1779(6) 0.4346(7) 0.5937(5) 0.045(2) Uani 0.255(4) 1 d PDU A 6
F28' F 0.0323(12) 0.3328(15) 0.5288(6) 0.079(5) Uani 0.255(4) 1 d PDU A 6
F29' F 0.0997(10) 0.2407(8) 0.6117(9) 0.057(4) Uani 0.255(4) 1 d PDU A 6
F30' F -0.0028(7) 0.3187(10) 0.6163(8) 0.085(4) Uani 0.255(4) 1 d PDU A 6
F31' F 0.0125(9) 0.5176(11) 0.5886(9) 0.060(4) Uani 0.255(4) 1 d PDU A 6
F32' F 0.0367(14) 0.4757(15) 0.6941(10) 0.062(5) Uani 0.255(4) 1 d PDU A 6
F33' F 0.1196(6) 0.5681(7) 0.6662(7) 0.075(4) Uani 0.255(4) 1 d PDU A 6
F34' F 0.1434(14) 0.4996(13) 0.5454(8) 0.063(4) Uani 0.255(4) 1 d PDU A 6
F35' F 0.2439(9) 0.4750(11) 0.6415(8) 0.054(4) Uani 0.255(4) 1 d PDU A 6
F36' F 0.2020(7) 0.3620(8) 0.5649(5) 0.063(3) Uani 0.255(4) 1 d PDU A 6
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O3A Al1 O4 103.4(6) . .
O3A Al1 O2 125.3(5) . .
O4 Al1 O2 112.51(11) . .
O3A Al1 O1 99.6(6) . .
O4 Al1 O1 107.15(8) . .
O2 Al1 O1 107.05(10) . .
O3A Al1 O3 19.2(5) . .
O4 Al1 O3 108.29(11) . .
O2 Al1 O3 107.42(11) . .
O1 Al1 O3 114.54(11) . .
O3A Al1 O2A 106.0(7) . .
O4 Al1 O2A 120.8(5) . .
O2 Al1 O2A 19.5(4) . .
O1 Al1 O2A 116.8(5) . .
O3 Al1 O2A 88.0(5) . .
O1 C1 C3 111.4(2) . .
O1 C1 C2 110.19(19) . .
C3 C1 C2 109.8(2) . .
O1 C1 C4 107.52(18) . .
C3 C1 C4 108.4(2) . .
C2 C1 C4 109.55(19) . .
F2 C2 F3 108.3(2) . .
F2 C2 F1 107.1(2) . .
F3 C2 F1 107.3(2) . .
F2 C2 C1 110.4(2) . .
F3 C2 C1 110.9(2) . .
F1 C2 C1 112.7(2) . .
F5 C3 F4 107.6(2) . .
F5 C3 F6 107.1(2) . .
F4 C3 F6 107.2(2) . .
F5 C3 C1 111.1(2) . .
F4 C3 C1 112.2(2) . .
F6 C3 C1 111.4(2) . .
F8 C4 F7 107.9(2) . .
F8 C4 F9 107.6(2) . .
F7 C4 F9 107.4(2) . .
F8 C4 C1 110.78(19) . .
F7 C4 C1 112.4(2) . .
F9 C4 C1 110.6(2) . .
C19 C17 C18 117.3(2) 3_666 .
C19 C17 C23 122.2(2) 3_666 .
C18 C17 C23 120.4(2) . .
C19 C18 C17 121.3(2) . .
C19 C18 H18A 119.4 . .
C17 C18 H18A 119.4 . .
C18 C19 C17 121.4(2) . 3_666
C18 C19 H19 119.3 . .
C17 C19 H19 119.3 3_666 .
N1 C20 C21 120.0(2) . .
N1 C20 C25 119.9(2) . .
C21 C20 C25 120.0(2) . .
C22 C21 C20 119.9(2) . .
C22 C21 H21A 120.0 . .
C20 C21 H21A 120.0 . .
C21 C22 C23 121.1(2) . .
C21 C22 H22A 119.5 . .
C23 C22 H22A 119.5 . .
C24 C23 C22 117.7(2) . .
C24 C23 C17 121.1(2) . .
C22 C23 C17 121.1(2) . .
C25 C24 C23 121.9(2) . .
C25 C24 H24A 119.0 . .
C23 C24 H24A 119.0 . .
C24 C25 C20 119.0(2) . .
C24 C25 H25A 120.5 . .
C20 C25 H25A 120.5 . .
C31 C26 C27 120.8(2) . .
C31 C26 N1 119.6(2) . .
C27 C26 N1 119.6(2) . .
C28 C27 C26 118.9(2) . .
C28 C27 H27A 120.6 . .
C26 C27 H27A 120.6 . .
C27 C28 C29 121.3(2) . .
C27 C28 H28A 119.3 . .
C29 C28 H28A 119.3 . .
C30 C29 C28 118.4(2) . .
C30 C29 C32 120.5(2) . .
C28 C29 C32 121.2(2) . .
C31 C30 C29 121.5(2) . .
C31 C30 H30A 119.3 . .
C29 C30 H30A 119.3 . .
C30 C31 C26 119.2(2) . .
C30 C31 H31A 120.4 . .
C26 C31 H31A 120.4 . .
C29 C32 H32A 109.5 . .
C29 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C29 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C34 C33 C38 120.2(2) . .
C34 C33 N1 119.8(2) . .
C38 C33 N1 119.9(2) . .
C35 C34 C33 119.2(2) . .
C35 C34 H34A 120.4 . .
C33 C34 H34A 120.4 . .
C34 C35 C36 121.1(2) . .
C34 C35 H35A 119.4 . .
C36 C35 H35A 119.4 . .
C35 C36 C37 118.9(2) . .
C35 C36 C39 120.5(2) . .
C37 C36 C39 120.6(2) . .
C38 C37 C36 121.3(2) . .
C38 C37 H37A 119.4 . .
C36 C37 H37A 119.4 . .
C37 C38 C33 119.3(2) . .
C37 C38 H38A 120.3 . .
C33 C38 H38A 120.3 . .
C36 C39 H39A 109.5 . .
C36 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C36 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C20 N1 C33 121.71(18) . .
C20 N1 C26 119.66(18) . .
C33 N1 C26 118.53(18) . .
C1 O1 Al1 149.48(15) . .
C13 O4 C13' 2.8(6) . .
C13 O4 Al1 150.0(2) . .
C13' O4 Al1 149.7(5) . .
C5 O2 Al1 146.0(3) . .
O2 C5 C6 111.0(5) . .
O2 C5 C8 107.9(5) . .
C6 C5 C8 107.3(5) . .
O2 C5 C7 111.0(5) . .
C6 C5 C7 108.8(5) . .
C8 C5 C7 110.7(5) . .
F10 C6 F11 108.7(5) . .
F10 C6 F12 104.9(6) . .
F11 C6 F12 108.5(5) . .
F10 C6 C5 113.4(5) . .
F11 C6 C5 109.8(5) . .
F12 C6 C5 111.3(5) . .
F14 C7 F15 109.3(5) . .
F14 C7 F13 104.2(6) . .
F15 C7 F13 108.7(5) . .
F14 C7 C5 112.7(5) . .
F15 C7 C5 111.2(5) . .
F13 C7 C5 110.4(5) . .
F18 C8 F16 109.8(6) . .
F18 C8 F17 107.3(5) . .
F16 C8 F17 103.3(6) . .
F18 C8 C5 109.0(5) . .
F16 C8 C5 115.5(6) . .
F17 C8 C5 111.6(6) . .
C7' C5' C6' 108.6(6) . .
C7' C5' C8' 107.9(6) . .
C6' C5' C8' 111.8(6) . .
F12' C6' F10' 106.4(8) . .
F12' C6' F11' 106.3(7) . .
F10' C6' F11' 109.5(7) . .
F12' C6' C5' 110.6(6) . .
F10' C6' C5' 113.8(6) . .
F11' C6' C5' 109.9(6) . .
F15' C7' F14' 104.6(6) . .
F15' C7' F13' 106.0(6) . .
F14' C7' F13' 111.3(7) . .
F15' C7' C5' 112.7(6) . .
F14' C7' C5' 110.3(6) . .
F13' C7' C5' 111.7(6) . .
F18' C8' F17' 108.5(7) . .
F18' C8' F16' 103.1(7) . .
F17' C8' F16' 111.4(7) . .
F18' C8' C5' 112.1(6) . .
F17' C8' C5' 110.3(7) . .
F16' C8' C5' 111.3(7) . .
C5A O2A Al1 150.2(11) . .
O2A C5A C7A 104.4(10) . .
O2A C5A C6A 111.5(10) . .
C7A C5A C6A 108.8(8) . .
O2A C5A C8A 114.7(10) . .
C7A C5A C8A 108.9(8) . .
C6A C5A C8A 108.3(8) . .
F12A C6A F11A 104.9(10) . .
F12A C6A F10A 106.9(11) . .
F11A C6A F10A 107.9(11) . .
F12A C6A C5A 113.2(10) . .
F11A C6A C5A 111.5(11) . .
F10A C6A C5A 111.9(9) . .
F15A C7A F14A 107.8(10) . .
F15A C7A F13A 106.6(11) . .
F14A C7A F13A 104.4(10) . .
F15A C7A C5A 113.1(10) . .
F14A C7A C5A 112.8(10) . .
F13A C7A C5A 111.6(9) . .
F16A C8A F18A 110.2(10) . .
F16A C8A F17A 109.9(10) . .
F18A C8A F17A 103.5(10) . .
F16A C8A C5A 111.7(9) . .
F18A C8A C5A 113.4(9) . .
F17A C8A C5A 107.8(10) . .
C7B C5B C6B 112.1(9) . .
C7B C5B C8B 111.4(9) . .
C6B C5B C8B 107.7(9) . .
F12B C6B F10B 104.8(12) . .
F12B C6B F11B 106.1(12) . .
F10B C6B F11B 107.0(12) . .
F12B C6B C5B 113.9(11) . .
F10B C6B C5B 112.6(10) . .
F11B C6B C5B 111.8(12) . .
F13B C7B F15B 107.7(12) . .
F13B C7B F14B 105.3(11) . .
F15B C7B F14B 107.1(11) . .
F13B C7B C5B 115.7(11) . .
F15B C7B C5B 112.2(11) . .
F14B C7B C5B 108.3(11) . .
F17B C8B F18B 106.5(11) . .
F17B C8B F16B 107.2(12) . .
F18B C8B F16B 108.3(12) . .
F17B C8B C5B 113.6(12) . .
F18B C8B C5B 111.0(11) . .
F16B C8B C5B 110.0(10) . .
C9 O3 Al1 151.5(3) . .
O3 C9 C12 111.5(4) . .
O3 C9 C11 109.2(4) . .
C12 C9 C11 108.4(4) . .
O3 C9 C10 109.4(4) . .
C12 C9 C10 109.0(4) . .
C11 C9 C10 109.3(4) . .
F20 C10 F19 108.3(5) . .
F20 C10 F21 108.4(5) . .
F19 C10 F21 107.0(4) . .
F20 C10 C9 109.8(5) . .
F19 C10 C9 113.1(4) . .
F21 C10 C9 110.1(4) . .
F22 C11 F23 108.5(6) . .
F22 C11 F24 107.7(5) . .
F23 C11 F24 107.2(5) . .
F22 C11 C9 113.2(4) . .
F23 C11 C9 109.7(5) . .
F24 C11 C9 110.4(4) . .
F27 C12 F26 108.0(5) . .
F27 C12 F25 107.4(5) . .
F26 C12 F25 107.1(6) . .
F27 C12 C9 111.1(4) . .
F26 C12 C9 110.4(5) . .
F25 C12 C9 112.6(5) . .
C10' C9' C12' 110.4(8) . .
C10' C9' C11' 109.8(8) . .
C12' C9' C11' 109.3(8) . .
F21' C10' F20' 108.9(11) . .
F21' C10' F19' 107.9(9) . .
F20' C10' F19' 105.3(10) . .
F21' C10' C9' 112.2(8) . .
F20' C10' C9' 110.4(10) . .
F19' C10' C9' 111.7(8) . .
F24' C11' F23' 107.1(11) . .
F24' C11' F22' 107.0(8) . .
F23' C11' F22' 107.3(10) . .
F24' C11' C9' 111.8(7) . .
F23' C11' C9' 111.1(11) . .
F22' C11' C9' 112.3(8) . .
F27' C12' F25' 107.7(11) . .
F27' C12' F26' 108.0(11) . .
F25' C12' F26' 106.9(11) . .
F27' C12' C9' 111.3(8) . .
F25' C12' C9' 112.2(11) . .
F26' C12' C9' 110.6(11) . .
C9A O3A Al1 159.4(13) . .
O3A C9A C10A 108.8(12) . .
O3A C9A C11A 110.9(13) . .
C10A C9A C11A 109.7(9) . .
O3A C9A C12A 108.8(11) . .
C10A C9A C12A 109.5(9) . .
C11A C9A C12A 109.1(9) . .
F19A C10A F21A 107.8(13) . .
F19A C10A F20A 108.3(12) . .
F21A C10A F20A 107.5(12) . .
F19A C10A C9A 111.9(10) . .
F21A C10A C9A 111.2(12) . .
F20A C10A C9A 110.0(11) . .
F22A C11A F24A 108.0(13) . .
F22A C11A F23A 107.3(12) . .
F24A C11A F23A 107.0(13) . .
F22A C11A C9A 112.2(11) . .
F24A C11A C9A 110.8(11) . .
F23A C11A C9A 111.2(13) . .
F26A C12A F27A 108.7(11) . .
F26A C12A F25A 106.8(12) . .
F27A C12A F25A 108.2(12) . .
F26A C12A C9A 112.7(11) . .
F27A C12A C9A 109.7(10) . .
F25A C12A C9A 110.5(10) . .
O4 C13 C16 111.3(3) . .
O4 C13 C15 107.2(3) . .
C16 C13 C15 109.9(3) . .
O4 C13 C14 111.6(3) . .
C16 C13 C14 108.4(3) . .
C15 C13 C14 108.3(3) . .
F29 C14 F30 104.6(4) . .
F29 C14 F28 109.3(5) . .
F30 C14 F28 106.9(4) . .
F29 C14 C13 113.9(4) . .
F30 C14 C13 110.4(3) . .
F28 C14 C13 111.2(4) . .
F31 C15 F33 107.8(4) . .
F31 C15 F32 108.3(5) . .
F33 C15 F32 107.5(5) . .
F31 C15 C13 113.2(4) . .
F33 C15 C13 110.5(4) . .
F32 C15 C13 109.2(4) . .
F34 C16 F36 105.7(4) . .
F34 C16 F35 106.1(5) . .
F36 C16 F35 108.9(4) . .
F34 C16 C13 114.2(4) . .
F36 C16 C13 111.2(4) . .
F35 C16 C13 110.5(4) . .
O4 C13' C14' 102.8(9) . .
O4 C13' C15' 109.2(9) . .
C14' C13' C15' 112.2(9) . .
O4 C13' C16' 111.3(9) . .
C14' C13' C16' 110.5(9) . .
C15' C13' C16' 110.6(9) . .
F28' C14' F30' 104.4(11) . .
F28' C14' F29' 108.3(11) . .
F30' C14' F29' 103.6(10) . .
F28' C14' C13' 117.6(11) . .
F30' C14' C13' 111.9(9) . .
F29' C14' C13' 110.0(10) . .
F33' C15' F32' 108.3(11) . .
F33' C15' F31' 106.1(10) . .
F32' C15' F31' 105.6(11) . .
F33' C15' C13' 112.7(8) . .
F32' C15' C13' 112.7(11) . .
F31' C15' C13' 110.9(10) . .
F36' C16' F34' 109.4(11) . .
F36' C16' F35' 109.1(10) . .
F34' C16' F35' 108.3(11) . .
F36' C16' C13' 112.9(8) . .
F34' C16' C13' 110.9(11) . .
F35' C16' C13' 105.9(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 O3A 1.646(14) .
Al1 O4 1.7171(18) .
Al1 O2 1.719(2) .
Al1 O1 1.7217(16) .
Al1 O3 1.734(2) .
Al1 O2A 1.773(15) .
C1 O1 1.347(3) .
C1 C3 1.546(4) .
C1 C2 1.550(3) .
C1 C4 1.561(3) .
C2 F2 1.327(3) .
C2 F3 1.332(3) .
C2 F1 1.336(3) .
C3 F5 1.330(4) .
C3 F4 1.337(3) .
C3 F6 1.337(3) .
C4 F8 1.314(3) .
C4 F7 1.331(3) .
C4 F9 1.334(3) .
C17 C19 1.394(3) 3_666
C17 C18 1.409(3) .
C17 C23 1.468(3) .
C18 C19 1.379(3) .
C18 H18A 0.9500 .
C19 C17 1.394(3) 3_666
C19 H19 0.9500 .
C20 N1 1.392(3) .
C20 C21 1.402(3) .
C20 C25 1.409(3) .
C21 C22 1.374(3) .
C21 H21A 0.9500 .
C22 C23 1.414(3) .
C22 H22A 0.9500 .
C23 C24 1.404(3) .
C24 C25 1.379(3) .
C24 H24A 0.9500 .
C25 H25A 0.9500 .
C26 C31 1.389(3) .
C26 C27 1.392(3) .
C26 N1 1.421(3) .
C27 C28 1.383(3) .
C27 H27A 0.9500 .
C28 C29 1.393(4) .
C28 H28A 0.9500 .
C29 C30 1.389(4) .
C29 C32 1.503(3) .
C30 C31 1.377(3) .
C30 H30A 0.9500 .
C31 H31A 0.9500 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.393(3) .
C33 C38 1.394(3) .
C33 N1 1.407(3) .
C34 C35 1.382(3) .
C34 H34A 0.9500 .
C35 C36 1.385(4) .
C35 H35A 0.9500 .
C36 C37 1.387(4) .
C36 C39 1.503(3) .
C37 C38 1.374(3) .
C37 H37A 0.9500 .
C38 H38A 0.9500 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
O4 C13 1.340(6) .
O4 C13' 1.376(17) .
O2 C5 1.345(8) .
C5 C6 1.550(8) .
C5 C8 1.553(8) .
C5 C7 1.558(8) .
C6 F10 1.321(7) .
C6 F11 1.327(7) .
C6 F12 1.351(7) .
C7 F14 1.299(8) .
C7 F15 1.320(7) .
C7 F13 1.358(7) .
C8 F18 1.330(8) .
C8 F16 1.332(8) .
C8 F17 1.343(7) .
C5' C7' 1.548(9) .
C5' C6' 1.555(9) .
C5' C8' 1.565(10) .
C6' F12' 1.314(9) .
C6' F10' 1.323(8) .
C6' F11' 1.334(8) .
C7' F15' 1.312(9) .
C7' F14' 1.340(9) .
C7' F13' 1.357(9) .
C8' F18' 1.335(9) .
C8' F17' 1.346(9) .
C8' F16' 1.348(9) .
O2A C5A 1.328(19) .
C5A C7A 1.534(13) .
C5A C6A 1.556(13) .
C5A C8A 1.573(13) .
C6A F12A 1.329(12) .
C6A F11A 1.332(12) .
C6A F10A 1.333(13) .
C7A F15A 1.337(12) .
C7A F14A 1.342(12) .
C7A F13A 1.357(13) .
C8A F16A 1.329(12) .
C8A F18A 1.332(12) .
C8A F17A 1.349(12) .
C5B C7B 1.530(14) .
C5B C6B 1.534(13) .
C5B C8B 1.551(14) .
C6B F12B 1.312(12) .
C6B F10B 1.332(13) .
C6B F11B 1.345(13) .
C7B F13B 1.314(13) .
C7B F15B 1.337(12) .
C7B F14B 1.372(13) .
C8B F17B 1.321(12) .
C8B F18B 1.348(12) .
C8B F16B 1.353(13) .
O3 C9 1.346(7) .
C9 C12 1.559(6) .
C9 C11 1.560(6) .
C9 C10 1.560(7) .
C10 F20 1.332(7) .
C10 F19 1.332(6) .
C10 F21 1.337(6) .
C11 F22 1.325(6) .
C11 F23 1.332(8) .
C11 F24 1.335(6) .
C12 F27 1.322(6) .
C12 F26 1.326(8) .
C12 F25 1.340(7) .
C9' C10' 1.535(12) .
C9' C12' 1.542(12) .
C9' C11' 1.549(12) .
C10' F21' 1.320(11) .
C10' F20' 1.347(12) .
C10' F19' 1.347(11) .
C11' F24' 1.334(10) .
C11' F23' 1.334(11) .
C11' F22' 1.338(10) .
C12' F27' 1.324(10) .
C12' F25' 1.335(12) .
C12' F26' 1.341(12) .
O3A C9A 1.35(2) .
C9A C10A 1.546(14) .
C9A C11A 1.548(14) .
C9A C12A 1.550(14) .
C10A F19A 1.335(13) .
C10A F21A 1.336(13) .
C10A F20A 1.337(13) .
C11A F22A 1.332(14) .
C11A F24A 1.336(13) .
C11A F23A 1.337(13) .
C12A F26A 1.323(12) .
C12A F27A 1.330(13) .
C12A F25A 1.337(13) .
C13 C16 1.532(5) .
C13 C15 1.555(5) .
C13 C14 1.560(5) .
C14 F29 1.280(6) .
C14 F30 1.326(5) .
C14 F28 1.342(6) .
C15 F31 1.317(6) .
C15 F33 1.324(6) .
C15 F32 1.329(7) .
C16 F34 1.327(6) .
C16 F36 1.329(5) .
C16 F35 1.340(7) .
C13' C14' 1.510(12) .
C13' C15' 1.527(12) .
C13' C16' 1.544(13) .
C14' F28' 1.284(12) .
C14' F30' 1.329(12) .
C14' F29' 1.349(12) .
C15' F33' 1.309(11) .
C15' F32' 1.327(12) .
C15' F31' 1.341(12) .
C16' F36' 1.305(11) .
C16' F34' 1.324(11) .
C16' F35' 1.354(12) .
