#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:45:41 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263749 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/66/7706624.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_7706624
loop_
_publ_author_name
'Sun, Qiu'
'Daniliuc, Constantin G.'
'Kehr, Gerald'
'Erker, Gerhard'
_publ_section_title
;
 Reaction of carbon oxides with an ethylene-bridged PH/B Lewis pair.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3523
_journal_page_last               3528
_journal_paper_doi               10.1039/d1dt00459j
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C26 H6 B F15 O2'
_chemical_formula_weight         646.12
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           'APEX3 v2019.1-0'
_audit_update_record
;
2021-01-07 deposited with the CCDC.	2021-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                87.8420(10)
_cell_angle_beta                 87.6030(10)
_cell_angle_gamma                79.3800(10)
_cell_formula_units_Z            4
_cell_length_a                   12.4022(2)
_cell_length_b                   12.8441(2)
_cell_length_c                   15.9843(3)
_cell_measurement_reflns_used    9835
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      26.7297
_cell_measurement_theta_min      3.4358
_cell_volume                     2499.25(7)
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_collection       'APEX3 v2019.1-0'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON III Diffractometer'
_diffrn_measurement_method       'phi / omega scans'
_diffrn_radiation_monochromator  'MX mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            49237
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         2.55
_diffrn_source                   'Mo Ims'
_diffrn_source_type              'micro focus tube'
_exptl_absorpt_coefficient_mu    0.184
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 Bruker AXS area detector scaling and absorption correction.
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.282
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.066
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.227
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     848
_refine_ls_number_reflns         10393
_refine_ls_number_restraints     111
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0385P)²+1.7552P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.0982
_reflns_number_gt                9046
_reflns_number_total             10393
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00459j2.cif
_cod_data_source_block           erk9778
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7706623--7706629.cif.
;
_cod_database_code               7706624
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B1A 0.34995(14) 0.26366(14) 0.38403(10) 0.0222(3) Uani d . . . 1.0 . .
O O1A 0.42198(9) 0.22193(9) 0.30595(7) 0.0245(2) Uani d . . . 1.0 . .
O O2A 0.51084(9) 0.34506(9) 0.34359(7) 0.0279(2) Uani d . . . 1.0 . .
C C1A 0.41783(13) 0.35785(13) 0.40801(10) 0.0243(3) Uani d . . . 1.0 . .
H H1A 0.447707 0.342753 0.465232 0.029 Uiso calc U . R 1.0 . .
C C2A 0.50186(13) 0.26974(13) 0.29398(10) 0.0256(3) Uani d . . . 1.0 . .
C C11A 0.58344(14) 0.24162(13) 0.22640(11) 0.0307(4) Uani d . . . 1.0 . .
C C12A 0.57091(16) 0.16030(14) 0.17394(12) 0.0362(4) Uani d . . . 1.0 . .
H H12A 0.510855 0.124287 0.182936 0.043 Uiso calc U . R 1.0 . .
C C13A 0.64707(19) 0.13252(16) 0.10847(14) 0.0472(5) Uani d . . . 1.0 . .
H H13A 0.639378 0.077546 0.072278 0.057 Uiso calc U . R 1.0 . .
C C14A 0.7338(2) 0.18558(18) 0.09665(16) 0.0558(6) Uani d . . . 1.0 . .
H H14A 0.785734 0.16671 0.051903 0.067 Uiso calc U . R 1.0 . .
C C15A 0.74665(18) 0.26582(19) 0.14873(16) 0.0545(6) Uani d . . . 1.0 . .
H H15A 0.807378 0.300913 0.139653 0.065 Uiso calc U . R 1.0 . .
C C16A 0.67099(16) 0.29539(16) 0.21438(14) 0.0411(5) Uani d . . . 1.0 . .
H H16A 0.67891 0.350814 0.25005 0.049 Uiso calc U . R 1.0 . .
C C21A 0.35673(12) 0.16226(12) 0.44958(9) 0.0208(3) Uani d . . . 1.0 . .
C C22A 0.38050(13) 0.15937(12) 0.53375(10) 0.0232(3) Uani d . . . 1.0 . .
C C23A 0.38668(13) 0.06923(13) 0.58526(10) 0.0249(3) Uani d . . . 1.0 . .
C C24A 0.36583(13) -0.02275(13) 0.55327(10) 0.0249(3) Uani d . . . 1.0 . .
C C25A 0.33975(13) -0.02402(12) 0.47036(10) 0.0247(3) Uani d . . . 1.0 . .
C C26A 0.33593(13) 0.06696(12) 0.42073(9) 0.0225(3) Uani d . . . 1.0 . .
F F22A 0.39866(9) 0.24737(8) 0.57069(6) 0.0329(2) Uani d . . . 1.0 . .
F F23A 0.41363(9) 0.07087(9) 0.66556(6) 0.0361(2) Uani d . . . 1.0 . .
F F24A 0.37055(8) -0.11063(8) 0.60213(7) 0.0343(2) Uani d . . . 1.0 . .
F F25A 0.31929(10) -0.11323(8) 0.43888(7) 0.0363(2) Uani d . . . 1.0 . .
F F26A 0.30928(9) 0.06136(8) 0.34031(6) 0.0300(2) Uani d . . . 1.0 . .
C C31A 0.22330(13) 0.30343(12) 0.35814(9) 0.0220(3) Uani d . . . 1.0 . .
C C32A 0.18119(14) 0.30050(12) 0.27904(10) 0.0249(3) Uani d . . . 1.0 . .
C C33A 0.07112(15) 0.33133(13) 0.26274(10) 0.0287(3) Uani d . . . 1.0 . .
C C34A -0.00271(14) 0.36712(13) 0.32664(11) 0.0291(3) Uani d . . . 1.0 . .
C C35A 0.03438(13) 0.37221(13) 0.40655(10) 0.0263(3) Uani d . . . 1.0 . .
C C36A 0.14527(13) 0.34151(12) 0.41994(9) 0.0227(3) Uani d . . . 1.0 . .
F F32A 0.24826(9) 0.26755(8) 0.21268(6) 0.0324(2) Uani d . . . 1.0 . .
F F33A 0.03597(9) 0.32690(9) 0.18460(6) 0.0374(2) Uani d . . . 1.0 . .
F F34A -0.10944(9) 0.39801(9) 0.31152(7) 0.0409(3) Uani d . . . 1.0 . .
F F35A -0.03724(8) 0.40690(9) 0.46889(6) 0.0352(2) Uani d . . . 1.0 . .
F F36A 0.17954(8) 0.35025(8) 0.49834(5) 0.0268(2) Uani d . . . 1.0 . .
C C41A 0.35756(13) 0.47030(12) 0.40168(10) 0.0235(3) Uani d . . . 1.0 . .
C C42A 0.33777(14) 0.53363(13) 0.47120(10) 0.0275(3) Uani d . . . 1.0 . .
C C43A 0.27349(15) 0.63389(14) 0.46852(11) 0.0309(4) Uani d . . . 1.0 . .
C C44A 0.22792(14) 0.67390(13) 0.39425(11) 0.0289(3) Uani d . . . 1.0 . .
C C45A 0.24814(13) 0.61413(13) 0.32326(10) 0.0252(3) Uani d . . . 1.0 . .
C C46A 0.31208(13) 0.51469(12) 0.32755(9) 0.0228(3) Uani d . . . 1.0 . .
F F42A 0.38031(10) 0.49654(8) 0.54470(6) 0.0376(2) Uani d . . . 1.0 . .
F F43A 0.25534(11) 0.69120(9) 0.53756(7) 0.0442(3) Uani d . . . 1.0 . .
F F44A 0.16269(9) 0.76921(8) 0.38969(7) 0.0404(3) Uani d . . . 1.0 . .
F F45A 0.20252(9) 0.65344(8) 0.25109(6) 0.0326(2) Uani d . . . 1.0 . .
F F46A 0.32985(8) 0.45894(7) 0.25721(6) 0.0272(2) Uani d . . . 1.0 . .
B B1B 0.24686(14) 0.31534(13) 0.96315(11) 0.0222(3) Uani d . . . 1.0 . .
O O1B 0.24917(9) 0.22228(9) 1.03024(7) 0.0228(2) Uani d . . . 1.0 . .
O O2B 0.08032(9) 0.23733(9) 0.98738(7) 0.0258(2) Uani d . . . 1.0 . .
C C1B 0.12161(13) 0.31702(12) 0.92995(9) 0.0227(3) Uani d . . . 1.0 . .
H H1B 0.075333 0.388682 0.937745 0.027 Uiso calc U . R 1.0 . .
C C2B 0.15872(12) 0.19030(13) 1.03434(9) 0.0227(3) Uani d . . . 1.0 . .
C C11B 0.1417(9) 0.0888(7) 1.0851(8) 0.0189(17) Uani d U P D 0.508(5) A 1
C C12B 0.2117(8) 0.0518(6) 1.1486(4) 0.0224(12) Uani d U P D 0.508(5) A 1
H H12B 0.270407 0.086446 1.160566 0.027 Uiso calc U P R 0.508(5) A 1
C C13B 0.1937(7) -0.0378(6) 1.1946(4) 0.0204(10) Uani d U P D 0.508(5) A 1
H H13B 0.2378 -0.063915 1.240779 0.024 Uiso calc U P R 0.508(5) A 1
C C14B 0.1093(5) -0.0890(5) 1.1717(3) 0.0287(11) Uani d U P D 0.508(5) A 1
H H14B 0.099982 -0.153015 1.200385 0.034 Uiso calc U P R 0.508(5) A 1
C C15B 0.0399(3) -0.0492(3) 1.1090(3) 0.0408(12) Uani d U P D 0.508(5) A 1
H H15B -0.017415 -0.084794 1.09523 0.049 Uiso calc U P R 0.508(5) A 1
C C16B 0.0538(3) 0.0435(3) 1.0658(2) 0.0339(10) Uani d U P D 0.508(5) A 1
H H16B 0.00426 0.074762 1.024276 0.041 Uiso calc U P R 0.508(5) A 1
C C11C 0.1343(9) 0.1129(8) 1.0894(9) 0.0188(17) Uani d U P . 0.492(5) A 2
C C12C 0.2187(10) 0.0399(8) 1.1264(6) 0.044(2) Uani d U P . 0.492(5) A 2
H H12C 0.292588 0.049835 1.119297 0.053 Uiso calc U P R 0.492(5) A 2
C C13C 0.1948(10) -0.0468(9) 1.1733(6) 0.059(3) Uani d U P . 0.492(5) A 2
H H13C 0.252844 -0.099714 1.193023 0.071 Uiso calc U P R 0.492(5) A 2
C C14C 0.0871(6) -0.0566(6) 1.1915(5) 0.0456(17) Uani d U P . 0.492(5) A 2
H H14C 0.070814 -0.11217 1.228023 0.055 Uiso calc U P R 0.492(5) A 2
C C15C 0.0035(3) 0.0155(4) 1.1560(3) 0.0412(12) Uani d U P . 0.492(5) A 2
H H15C -0.070635 0.007806 1.166256 0.049 Uiso calc U P R 0.492(5) A 2
C C16C 0.0274(3) 0.0985(3) 1.1055(3) 0.0315(10) Uani d U P . 0.492(5) A 2
H H16C -0.031044 0.147031 1.081279 0.038 Uiso calc U P R 0.492(5) A 2
C C21B 0.26873(13) 0.41820(12) 1.01114(9) 0.0233(3) Uani d . . . 1.0 . .
C C22B 0.37003(13) 0.41345(13) 1.04754(10) 0.0251(3) Uani d . . . 1.0 . .
C C23B 0.40256(14) 0.49814(14) 1.08317(10) 0.0288(3) Uani d . . . 1.0 . .
C C24B 0.33188(15) 0.59383(14) 1.08528(10) 0.0289(3) Uani d . . . 1.0 . .
C C25B 0.22982(14) 0.60297(13) 1.05203(10) 0.0278(3) Uani d . . . 1.0 . .
C C26B 0.20067(13) 0.51701(13) 1.01511(10) 0.0251(3) Uani d . . . 1.0 . .
F F22B 0.44288(8) 0.32127(8) 1.04672(7) 0.0339(2) Uani d . . . 1.0 . .
F F23B 0.50180(9) 0.48745(9) 1.11665(7) 0.0378(2) Uani d . . . 1.0 . .
F F24B 0.36142(9) 0.67718(9) 1.12013(7) 0.0398(3) Uani d . . . 1.0 . .
F F25B 0.15849(9) 0.69545(8) 1.05622(7) 0.0379(2) Uani d . . . 1.0 . .
F F26B 0.10106(8) 0.53574(8) 0.98041(7) 0.0348(2) Uani d . . . 1.0 . .
C C31B 0.34171(12) 0.28302(12) 0.89112(10) 0.0227(3) Uani d . . . 1.0 . .
C C32B 0.41620(13) 0.18841(13) 0.88563(10) 0.0250(3) Uani d . . . 1.0 . .
C C33B 0.49197(13) 0.16690(13) 0.81987(11) 0.0290(3) Uani d . . . 1.0 . .
C C34B 0.49897(14) 0.24305(15) 0.75773(11) 0.0300(4) Uani d . . . 1.0 . .
C C35B 0.42764(14) 0.33857(14) 0.76029(10) 0.0275(3) Uani d . . . 1.0 . .
C C36B 0.35016(13) 0.35544(12) 0.82541(10) 0.0238(3) Uani d . . . 1.0 . .
F F32B 0.41783(8) 0.11114(8) 0.94563(7) 0.0326(2) Uani d . . . 1.0 . .
F F33B 0.55908(9) 0.07225(9) 0.81622(8) 0.0416(3) Uani d . . . 1.0 . .
F F34B 0.57559(9) 0.22411(10) 0.69597(7) 0.0427(3) Uani d . . . 1.0 . .
F F35B 0.43460(10) 0.41422(9) 0.70130(6) 0.0396(3) Uani d . . . 1.0 . .
F F36B 0.27875(8) 0.44901(7) 0.82470(6) 0.0299(2) Uani d . . . 1.0 . .
C C41B 0.11205(12) 0.28173(12) 0.84216(10) 0.0221(3) Uani d . . . 1.0 . .
C C42B 0.05740(13) 0.35012(13) 0.78197(10) 0.0243(3) Uani d . . . 1.0 . .
C C43B 0.05122(14) 0.32231(13) 0.69986(10) 0.0273(3) Uani d . . . 1.0 . .
C C44B 0.09936(14) 0.22188(14) 0.67562(10) 0.0294(4) Uani d . . . 1.0 . .
C C45B 0.15319(13) 0.15082(13) 0.73435(11) 0.0265(3) Uani d . . . 1.0 . .
C C46B 0.15916(13) 0.18156(13) 0.81518(10) 0.0239(3) Uani d . . . 1.0 . .
F F42B 0.00760(8) 0.44756(7) 0.80393(6) 0.0311(2) Uani d . . . 1.0 . .
F F43B -0.00283(9) 0.39163(9) 0.64467(6) 0.0370(2) Uani d . . . 1.0 . .
F F44B 0.09262(10) 0.19289(9) 0.59715(6) 0.0405(3) Uani d . . . 1.0 . .
F F45B 0.19723(9) 0.05205(8) 0.71198(7) 0.0364(2) Uani d . . . 1.0 . .
F F46B 0.21156(8) 0.10941(7) 0.87035(6) 0.0280(2) Uani d . . . 1.0 . .
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1A B1A C31A . . 110.12(12) ?
O1A B1A C21A . . 105.58(12) ?
C31A B1A C21A . . 109.27(12) ?
O1A B1A C1A . . 97.85(12) ?
C31A B1A C1A . . 116.05(13) ?
C21A B1A C1A . . 116.73(13) ?
C2A O1A B1A . . 111.30(13) ?
C2A O2A C1A . . 109.58(12) ?
C41A C1A O2A . . 107.90(12) ?
C41A C1A B1A . . 117.16(13) ?
O2A C1A B1A . . 102.54(12) ?
C41A C1A H1A . . 109.6 ?
O2A C1A H1A . . 109.6 ?
B1A C1A H1A . . 109.6 ?
O1A C2A O2A . . 118.65(14) ?
O1A C2A C11A . . 121.46(16) ?
O2A C2A C11A . . 119.89(15) ?
C16A C11A C12A . . 121.18(17) ?
C16A C11A C2A . . 120.49(18) ?
C12A C11A C2A . . 118.32(16) ?
C13A C12A C11A . . 119.51(19) ?
C13A C12A H12A . . 120.2 ?
C11A C12A H12A . . 120.2 ?
C14A C13A C12A . . 119.3(2) ?
C14A C13A H13A . . 120.3 ?
C12A C13A H13A . . 120.3 ?
C13A C14A C15A . . 121.3(2) ?
C13A C14A H14A . . 119.4 ?
C15A C14A H14A . . 119.4 ?
C14A C15A C16A . . 120.4(2) ?
C14A C15A H15A . . 119.8 ?
C16A C15A H15A . . 119.8 ?
C11A C16A C15A . . 118.3(2) ?
C11A C16A H16A . . 120.8 ?
C15A C16A H16A . . 120.8 ?
C22A C21A C26A . . 114.33(14) ?
C22A C21A B1A . . 126.97(14) ?
C26A C21A B1A . . 118.70(13) ?
F22A C22A C21A . . 120.58(13) ?
F22A C22A C23A . . 115.83(13) ?
C21A C22A C23A . . 123.59(15) ?
F23A C23A C24A . . 119.89(14) ?
F23A C23A C22A . . 120.59(15) ?
C24A C23A C22A . . 119.52(14) ?
F24A C24A C23A . . 120.51(14) ?
F24A C24A C25A . . 120.05(15) ?
C23A C24A C25A . . 119.43(14) ?
F25A C25A C24A . . 119.72(14) ?
F25A C25A C26A . . 120.94(14) ?
C24A C25A C26A . . 119.34(15) ?
F26A C26A C25A . . 116.79(14) ?
F26A C26A C21A . . 119.44(13) ?
C25A C26A C21A . . 123.76(14) ?
C36A C31A C32A . . 114.33(14) ?
C36A C31A B1A . . 118.89(13) ?
C32A C31A B1A . . 126.75(14) ?
F32A C32A C33A . . 116.03(14) ?
F32A C32A C31A . . 120.62(14) ?
C33A C32A C31A . . 123.34(15) ?
F33A C33A C34A . . 119.92(15) ?
F33A C33A C32A . . 120.27(15) ?
C34A C33A C32A . . 119.81(15) ?
F34A C34A C33A . . 120.38(15) ?
F34A C34A C35A . . 120.15(16) ?
C33A C34A C35A . . 119.47(15) ?
F35A C35A C36A . . 121.54(14) ?
F35A C35A C34A . . 119.63(15) ?
C36A C35A C34A . . 118.84(15) ?
F36A C36A C35A . . 117.47(14) ?
F36A C36A C31A . . 118.32(13) ?
C35A C36A C31A . . 124.21(14) ?
C42A C41A C46A . . 116.16(15) ?
C42A C41A C1A . . 121.60(14) ?
C46A C41A C1A . . 122.10(14) ?
F42A C42A C43A . . 117.97(15) ?
F42A C42A C41A . . 119.48(15) ?
C43A C42A C41A . . 122.53(15) ?
F43A C43A C44A . . 120.29(16) ?
F43A C43A C42A . . 120.30(16) ?
C44A C43A C42A . . 119.41(15) ?
F44A C44A C43A . . 121.19(16) ?
F44A C44A C45A . . 119.16(15) ?
C43A C44A C45A . . 119.64(15) ?
F45A C45A C46A . . 120.86(14) ?
F45A C45A C44A . . 119.27(15) ?
C46A C45A C44A . . 119.86(15) ?
F46A C46A C45A . . 118.12(14) ?
F46A C46A C41A . . 119.51(14) ?
C45A C46A C41A . . 122.36(15) ?
O1B B1B C31B . . 110.19(12) ?
O1B B1B C21B . . 107.55(12) ?
C31B B1B C21B . . 109.82(13) ?
O1B B1B C1B . . 97.55(11) ?
C31B B1B C1B . . 112.91(12) ?
C21B B1B C1B . . 117.88(13) ?
C2B O1B B1B . . 110.78(12) ?
C2B O2B C1B . . 109.71(12) ?
O2B C1B C41B . . 106.36(12) ?
O2B C1B B1B . . 102.81(11) ?
C41B C1B B1B . . 117.40(13) ?
O2B C1B H1B . . 109.9 ?
C41B C1B H1B . . 109.9 ?
B1B C1B H1B . . 109.9 ?
O1B C2B O2B . . 118.75(14) ?
O1B C2B C11C . . 124.4(4) ?
O2B C2B C11C . . 116.7(4) ?
O1B C2B C11B . . 122.6(4) ?
O2B C2B C11B . . 118.2(4) ?
C12B C11B C16B . . 123.9(9) ?
C12B C11B C2B . . 118.7(7) ?
C16B C11B C2B . . 117.4(7) ?
C11B C12B C13B . . 117.9(9) ?
C11B C12B H12B . . 121.1 ?
C13B C12B H12B . . 121.1 ?
C12B C13B C14B . . 118.7(7) ?
C12B C13B H13B . . 120.6 ?
C14B C13B H13B . . 120.6 ?
C15B C14B C13B . . 121.9(5) ?
C15B C14B H14B . . 119.1 ?
C13B C14B H14B . . 119.1 ?
C14B C15B C16B . . 119.5(4) ?
C14B C15B H15B . . 120.2 ?
C16B C15B H15B . . 120.2 ?
C11B C16B C15B . . 117.9(5) ?
C11B C16B H16B . . 121.1 ?
C15B C16B H16B . . 121.1 ?
C2B C11C C16C . . 121.7(7) ?
C2B C11C C12C . . 120.4(10) ?
C16C C11C C12C . . 117.7(10) ?
C13C C12C C11C . . 120.4(11) ?
C13C C12C H12C . . 119.8 ?
C11C C12C H12C . . 119.8 ?
C14C C13C C12C . . 120.5(10) ?
C14C C13C H13C . . 119.7 ?
C12C C13C H13C . . 119.7 ?
C13C C14C C15C . . 119.1(7) ?
C13C C14C H14C . . 120.4 ?
C15C C14C H14C . . 120.4 ?
C16C C15C C14C . . 120.3(4) ?
C16C C15C H15C . . 119.9 ?
C14C C15C H15C . . 119.9 ?
C15C C16C C11C . . 121.7(6) ?
C15C C16C H16C . . 119.2 ?
C11C C16C H16C . . 119.2 ?
C26B C21B C22B . . 113.91(14) ?
C26B C21B B1B . . 127.31(14) ?
C22B C21B B1B . . 118.55(14) ?
F22B C22B C23B . . 116.91(14) ?
F22B C22B C21B . . 118.88(14) ?
C23B C22B C21B . . 124.20(15) ?
F23B C23B C24B . . 119.98(15) ?
F23B C23B C22B . . 120.71(16) ?
C24B C23B C22B . . 119.30(15) ?
F24B C24B C23B . . 120.38(16) ?
F24B C24B C25B . . 120.35(16) ?
C23B C24B C25B . . 119.26(15) ?
F25B C25B C24B . . 119.77(15) ?
F25B C25B C26B . . 120.28(15) ?
C24B C25B C26B . . 119.94(16) ?
F26B C26B C25B . . 115.34(14) ?
F26B C26B C21B . . 121.29(14) ?
C25B C26B C21B . . 123.35(15) ?
C32B C31B C36B . . 114.58(14) ?
C32B C31B B1B . . 127.34(14) ?
C36B C31B B1B . . 118.06(14) ?
F32B C32B C33B . . 116.11(14) ?
F32B C32B C31B . . 120.90(14) ?
C33B C32B C31B . . 122.99(15) ?
F33B C33B C34B . . 119.79(15) ?
F33B C33B C32B . . 120.32(16) ?
C34B C33B C32B . . 119.89(15) ?
F34B C34B C35B . . 120.47(16) ?
F34B C34B C33B . . 119.98(16) ?
C35B C34B C33B . . 119.55(15) ?
F35B C35B C34B . . 120.36(15) ?
F35B C35B C36B . . 120.88(16) ?
C34B C35B C36B . . 118.76(15) ?
F36B C36B C35B . . 117.34(14) ?
F36B C36B C31B . . 118.52(14) ?
C35B C36B C31B . . 124.14(15) ?
C46B C41B C42B . . 115.68(14) ?
C46B C41B C1B . . 123.08(14) ?
C42B C41B C1B . . 121.21(14) ?
F42B C42B C43B . . 118.01(14) ?
F42B C42B C41B . . 119.06(14) ?
C43B C42B C41B . . 122.92(15) ?
F43B C43B C44B . . 120.27(15) ?
F43B C43B C42B . . 120.20(15) ?
C44B C43B C42B . . 119.52(15) ?
F44B C44B C43B . . 120.45(16) ?
F44B C44B C45B . . 120.36(16) ?
C43B C44B C45B . . 119.19(15) ?
F45B C45B C46B . . 120.62(15) ?
F45B C45B C44B . . 119.58(15) ?
C46B C45B C44B . . 119.79(15) ?
F46B C46B C45B . . 117.69(14) ?
F46B C46B C41B . . 119.40(14) ?
C45B C46B C41B . . 122.89(15) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1A O1A . 1.557(2) ?
B1A C31A . 1.626(2) ?
B1A C21A . 1.633(2) ?
B1A C1A . 1.660(2) ?
O1A C2A . 1.263(2) ?
O2A C2A . 1.297(2) ?
O2A C1A . 1.5038(19) ?
C1A C41A . 1.501(2) ?
C1A H1A . 1.0 ?
C2A C11A . 1.458(2) ?
C11A C16A . 1.394(3) ?
C11A C12A . 1.398(3) ?
C12A C13A . 1.391(3) ?
C12A H12A . 0.95 ?
C13A C14A . 1.378(3) ?
C13A H13A . 0.95 ?
C14A C15A . 1.385(4) ?
C14A H14A . 0.95 ?
C15A C16A . 1.394(3) ?
C15A H15A . 0.95 ?
C16A H16A . 0.95 ?
C21A C22A . 1.387(2) ?
C21A C26A . 1.395(2) ?
C22A F22A . 1.3536(18) ?
C22A C23A . 1.387(2) ?
C23A F23A . 1.3418(18) ?
C23A C24A . 1.376(2) ?
C24A F24A . 1.3417(17) ?
C24A C25A . 1.379(2) ?
C25A F25A . 1.3385(18) ?
C25A C26A . 1.382(2) ?
C26A F26A . 1.3484(17) ?
C31A C36A . 1.390(2) ?
C31A C32A . 1.392(2) ?
C32A F32A . 1.3514(19) ?
C32A C33A . 1.382(2) ?
C33A F33A . 1.3466(18) ?
C33A C34A . 1.376(3) ?
C34A F34A . 1.3394(19) ?
C34A C35A . 1.384(2) ?
C35A F35A . 1.3394(19) ?
C35A C36A . 1.382(2) ?
C36A F36A . 1.3552(17) ?
C41A C42A . 1.389(2) ?
C41A C46A . 1.391(2) ?
C42A F42A . 1.3426(19) ?
C42A C43A . 1.384(3) ?
C43A F43A . 1.3378(19) ?
C43A C44A . 1.377(3) ?
C44A F44A . 1.3385(19) ?
C44A C45A . 1.382(2) ?
C45A F45A . 1.3458(18) ?
C45A C46A . 1.375(2) ?
C46A F46A . 1.3443(18) ?
B1B O1B . 1.5725(19) ?
B1B C31B . 1.620(2) ?
B1B C21B . 1.623(2) ?
B1B C1B . 1.659(2) ?
O1B C2B . 1.2621(19) ?
O2B C2B . 1.2978(19) ?
O2B C1B . 1.4953(19) ?
C1B C41B . 1.507(2) ?
C1B H1B . 1.0 ?
C2B C11C . 1.370(13) ?
C2B C11B . 1.553(11) ?
C11B C12B . 1.376(11) ?
C11B C16B . 1.377(10) ?
C12B C13B . 1.391(10) ?
C12B H12B . 0.95 ?
C13B C14B . 1.402(8) ?
C13B H13B . 0.95 ?
C14B C15B . 1.370(7) ?
C14B H14B . 0.95 ?
C15B C16B . 1.389(5) ?
C15B H15B . 0.95 ?
C16B H16B . 0.95 ?
C11C C16C . 1.384(13) ?
C11C C12C . 1.405(13) ?
C12C C13C . 1.389(13) ?
C12C H12C . 0.95 ?
C13C C14C . 1.382(13) ?
C13C H13C . 0.95 ?
C14C C15C . 1.382(8) ?
C14C H14C . 0.95 ?
C15C C16C . 1.381(5) ?
C15C H15C . 0.95 ?
C16C H16C . 0.95 ?
C21B C26B . 1.391(2) ?
C21B C22B . 1.397(2) ?
C22B F22B . 1.3506(19) ?
C22B C23B . 1.378(2) ?
C23B F23B . 1.3443(19) ?
C23B C24B . 1.372(3) ?
C24B F24B . 1.3407(19) ?
C24B C25B . 1.377(2) ?
C25B F25B . 1.346(2) ?
C25B C26B . 1.383(2) ?
C26B F26B . 1.3525(19) ?
C31B C32B . 1.388(2) ?
C31B C36B . 1.390(2) ?
C32B F32B . 1.3518(19) ?
C32B C33B . 1.381(2) ?
C33B F33B . 1.3426(19) ?
C33B C34B . 1.379(3) ?
C34B F34B . 1.3383(19) ?
C34B C35B . 1.375(3) ?
C35B F35B . 1.3400(19) ?
C35B C36B . 1.382(2) ?
C36B F36B . 1.3551(18) ?
C41B C46B . 1.388(2) ?
C41B C42B . 1.388(2) ?
C42B F42B . 1.3421(19) ?
C42B C43B . 1.382(2) ?
C43B F43B . 1.3381(18) ?
C43B C44B . 1.380(3) ?
C44B F44B . 1.3320(19) ?
C44B C45B . 1.387(2) ?
C45B F45B . 1.3409(19) ?
C45B C46B . 1.374(2) ?
C46B F46B . 1.3503(18) ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C31A B1A O1A C2A . . . . 124.19(13) ?
C21A B1A O1A C2A . . . . -117.97(13) ?
C1A B1A O1A C2A . . . . 2.68(15) ?
C2A O2A C1A C41A . . . . -122.74(13) ?
C2A O2A C1A B1A . . . . 1.54(15) ?
O1A B1A C1A C41A . . . . 115.57(14) ?
C31A B1A C1A C41A . . . . -1.42(19) ?
C21A B1A C1A C41A . . . . -132.53(14) ?
O1A B1A C1A O2A . . . . -2.33(13) ?
C31A B1A C1A O2A . . . . -119.33(13) ?
C21A B1A C1A O2A . . . . 109.56(14) ?
B1A O1A C2A O2A . . . . -2.10(19) ?
B1A O1A C2A C11A . . . . 177.58(13) ?
C1A O2A C2A O1A . . . . 0.24(18) ?
C1A O2A C2A C11A . . . . -179.45(13) ?
O1A C2A C11A C16A . . . . -179.95(15) ?
O2A C2A C11A C16A . . . . -0.3(2) ?
O1A C2A C11A C12A . . . . 0.6(2) ?
O2A C2A C11A C12A . . . . -179.75(15) ?
C16A C11A C12A C13A . . . . -0.1(3) ?
C2A C11A C12A C13A . . . . 179.41(16) ?
C11A C12A C13A C14A . . . . 0.2(3) ?
C12A C13A C14A C15A . . . . 0.1(3) ?
C13A C14A C15A C16A . . . . -0.5(4) ?
C12A C11A C16A C15A . . . . -0.3(3) ?
C2A C11A C16A C15A . . . . -179.78(17) ?
C14A C15A C16A C11A . . . . 0.6(3) ?
O1A B1A C21A C22A . . . . 130.21(15) ?
C31A B1A C21A C22A . . . . -111.37(17) ?
C1A B1A C21A C22A . . . . 22.8(2) ?
O1A B1A C21A C26A . . . . -50.47(17) ?
C31A B1A C21A C26A . . . . 67.95(17) ?
C1A B1A C21A C26A . . . . -157.87(14) ?
C26A C21A C22A F22A . . . . -177.74(14) ?
B1A C21A C22A F22A . . . . 1.6(2) ?
C26A C21A C22A C23A . . . . 1.9(2) ?
B1A C21A C22A C23A . . . . -178.80(15) ?
F22A C22A C23A F23A . . . . -2.6(2) ?
C21A C22A C23A F23A . . . . 177.78(14) ?
F22A C22A C23A C24A . . . . 177.94(14) ?
C21A C22A C23A C24A . . . . -1.7(2) ?
F23A C23A C24A F24A . . . . 1.0(2) ?
C22A C23A C24A F24A . . . . -179.50(14) ?
F23A C23A C24A C25A . . . . -179.07(14) ?
C22A C23A C24A C25A . . . . 0.4(2) ?
F24A C24A C25A F25A . . . . -0.1(2) ?
C23A C24A C25A F25A . . . . -179.95(14) ?
F24A C24A C25A C26A . . . . -179.58(14) ?
C23A C24A C25A C26A . . . . 0.5(2) ?
F25A C25A C26A F26A . . . . 0.9(2) ?
C24A C25A C26A F26A . . . . -179.57(13) ?
F25A C25A C26A C21A . . . . -179.78(14) ?
C24A C25A C26A C21A . . . . -0.3(2) ?
C22A C21A C26A F26A . . . . 178.40(13) ?
B1A C21A C26A F26A . . . . -1.0(2) ?
C22A C21A C26A C25A . . . . -0.9(2) ?
B1A C21A C26A C25A . . . . 179.72(14) ?
O1A B1A C31A C36A . . . . 178.58(13) ?
C21A B1A C31A C36A . . . . 63.05(18) ?
C1A B1A C31A C36A . . . . -71.48(18) ?
O1A B1A C31A C32A . . . . 1.0(2) ?
C21A B1A C31A C32A . . . . -114.50(16) ?
C1A B1A C31A C32A . . . . 110.98(17) ?
C36A C31A C32A F32A . . . . 178.44(13) ?
B1A C31A C32A F32A . . . . -3.9(2) ?
C36A C31A C32A C33A . . . . -0.8(2) ?
B1A C31A C32A C33A . . . . 176.85(15) ?
F32A C32A C33A F33A . . . . 0.4(2) ?
C31A C32A C33A F33A . . . . 179.71(14) ?
F32A C32A C33A C34A . . . . -179.27(15) ?
C31A C32A C33A C34A . . . . 0.0(3) ?
F33A C33A C34A F34A . . . . -0.3(2) ?
C32A C33A C34A F34A . . . . 179.47(15) ?
F33A C33A C34A C35A . . . . -179.45(15) ?
C32A C33A C34A C35A . . . . 0.3(3) ?
F34A C34A C35A F35A . . . . 0.9(2) ?
C33A C34A C35A F35A . . . . -179.94(15) ?
F34A C34A C35A C36A . . . . -178.90(15) ?
C33A C34A C35A C36A . . . . 0.3(2) ?
F35A C35A C36A F36A . . . . -1.6(2) ?
C34A C35A C36A F36A . . . . 178.16(14) ?
F35A C35A C36A C31A . . . . 179.03(14) ?
C34A C35A C36A C31A . . . . -1.2(2) ?
C32A C31A C36A F36A . . . . -177.95(13) ?
B1A C31A C36A F36A . . . . 4.2(2) ?
C32A C31A C36A C35A . . . . 1.4(2) ?
B1A C31A C36A C35A . . . . -176.42(15) ?
O2A C1A C41A C42A . . . . -127.00(15) ?
B1A C1A C41A C42A . . . . 118.03(16) ?
O2A C1A C41A C46A . . . . 57.40(19) ?
B1A C1A C41A C46A . . . . -57.6(2) ?
C46A C41A C42A F42A . . . . -179.15(14) ?
C1A C41A C42A F42A . . . . 5.0(2) ?
C46A C41A C42A C43A . . . . 2.2(2) ?
C1A C41A C42A C43A . . . . -173.67(15) ?
F42A C42A C43A F43A . . . . 0.2(2) ?
C41A C42A C43A F43A . . . . 178.88(15) ?
F42A C42A C43A C44A . . . . -179.47(15) ?
C41A C42A C43A C44A . . . . -0.8(3) ?
F43A C43A C44A F44A . . . . -1.6(3) ?
C42A C43A C44A F44A . . . . 178.02(15) ?
F43A C43A C44A C45A . . . . 179.47(15) ?
C42A C43A C44A C45A . . . . -0.9(3) ?
F44A C44A C45A F45A . . . . 0.5(2) ?
C43A C44A C45A F45A . . . . 179.44(15) ?
F44A C44A C45A C46A . . . . -177.92(14) ?
C43A C44A C45A C46A . . . . 1.0(2) ?
F45A C45A C46A F46A . . . . 1.6(2) ?
C44A C45A C46A F46A . . . . 179.97(14) ?
F45A C45A C46A C41A . . . . -177.90(14) ?
C44A C45A C46A C41A . . . . 0.5(2) ?
C42A C41A C46A F46A . . . . 178.51(14) ?
C1A C41A C46A F46A . . . . -5.7(2) ?
C42A C41A C46A C45A . . . . -2.0(2) ?
C1A C41A C46A C45A . . . . 173.79(15) ?
C31B B1B O1B C2B . . . . -120.23(14) ?
C21B B1B O1B C2B . . . . 120.07(14) ?
C1B B1B O1B C2B . . . . -2.39(15) ?
C2B O2B C1B C41B . . . . 117.61(13) ?
C2B O2B C1B B1B . . . . -6.35(15) ?
O1B B1B C1B O2B . . . . 4.89(13) ?
C31B B1B C1B O2B . . . . 120.62(13) ?
C21B B1B C1B O2B . . . . -109.58(14) ?
O1B B1B C1B C41B . . . . -111.42(14) ?
C31B B1B C1B C41B . . . . 4.31(19) ?
C21B B1B C1B C41B . . . . 134.11(14) ?
B1B O1B C2B O2B . . . . -1.72(19) ?
B1B O1B C2B C11C . . . . -177.2(6) ?
B1B O1B C2B C11B . . . . 170.8(5) ?
C1B O2B C2B O1B . . . . 5.55(19) ?
C1B O2B C2B C11C . . . . -178.6(6) ?
C1B O2B C2B C11B . . . . -167.3(5) ?
O1B C2B C11B C12B . . . . 21.8(12) ?
O2B C2B C11B C12B . . . . -165.6(7) ?
O1B C2B C11B C16B . . . . -160.8(6) ?
O2B C2B C11B C16B . . . . 11.7(11) ?
C16B C11B C12B C13B . . . . 1.4(15) ?
C2B C11B C12B C13B . . . . 178.6(7) ?
C11B C12B C13B C14B . . . . 3.2(11) ?
C12B C13B C14B C15B . . . . -4.4(9) ?
C13B C14B C15B C16B . . . . 1.0(8) ?
C12B C11B C16B C15B . . . . -4.8(14) ?
C2B C11B C16B C15B . . . . 178.0(6) ?
C14B C15B C16B C11B . . . . 3.5(9) ?
O1B C2B C11C C16C . . . . 164.1(6) ?
O2B C2B C11C C16C . . . . -11.5(12) ?
O1B C2B C11C C12C . . . . -21.0(13) ?
O2B C2B C11C C12C . . . . 163.4(7) ?
C2B C11C C12C C13C . . . . -171.4(8) ?
C16C C11C C12C C13C . . . . 3.7(15) ?
C11C C12C C13C C14C . . . . -6.7(14) ?
C12C C13C C14C C15C . . . . 6.1(14) ?
C13C C14C C15C C16C . . . . -2.5(11) ?
C14C C15C C16C C11C . . . . -0.4(10) ?
C2B C11C C16C C15C . . . . 174.9(7) ?
C12C C11C C16C C15C . . . . -0.1(13) ?
O1B B1B C21B C26B . . . . -121.65(16) ?
C31B B1B C21B C26B . . . . 118.42(17) ?
C1B B1B C21B C26B . . . . -12.8(2) ?
O1B B1B C21B C22B . . . . 64.19(17) ?
C31B B1B C21B C22B . . . . -55.74(18) ?
C1B B1B C21B C22B . . . . 173.05(14) ?
C26B C21B C22B F22B . . . . -179.59(14) ?
B1B C21B C22B F22B . . . . -4.7(2) ?
C26B C21B C22B C23B . . . . -1.2(2) ?
B1B C21B C22B C23B . . . . 173.76(15) ?
F22B C22B C23B F23B . . . . -1.2(2) ?
C21B C22B C23B F23B . . . . -179.66(15) ?
F22B C22B C23B C24B . . . . 179.68(14) ?
C21B C22B C23B C24B . . . . 1.2(3) ?
F23B C23B C24B F24B . . . . 0.4(2) ?
C22B C23B C24B F24B . . . . 179.55(15) ?
F23B C23B C24B C25B . . . . -178.88(15) ?
C22B C23B C24B C25B . . . . 0.3(2) ?
F24B C24B C25B F25B . . . . -1.5(2) ?
C23B C24B C25B F25B . . . . 177.82(15) ?
F24B C24B C25B C26B . . . . 179.05(15) ?
C23B C24B C25B C26B . . . . -1.7(2) ?
F25B C25B C26B F26B . . . . 3.9(2) ?
C24B C25B C26B F26B . . . . -176.60(15) ?
F25B C25B C26B C21B . . . . -177.74(15) ?
C24B C25B C26B C21B . . . . 1.7(3) ?
C22B C21B C26B F26B . . . . 177.91(14) ?
B1B C21B C26B F26B . . . . 3.5(2) ?
C22B C21B C26B C25B . . . . -0.3(2) ?
B1B C21B C26B C25B . . . . -174.72(15) ?
O1B B1B C31B C32B . . . . 0.3(2) ?
C21B B1B C31B C32B . . . . 118.58(16) ?
C1B B1B C31B C32B . . . . -107.63(17) ?
O1B B1B C31B C36B . . . . 178.67(13) ?
C21B B1B C31B C36B . . . . -63.03(17) ?
C1B B1B C31B C36B . . . . 70.76(18) ?
C36B C31B C32B F32B . . . . 179.45(14) ?
B1B C31B C32B F32B . . . . -2.1(2) ?
C36B C31B C32B C33B . . . . -0.7(2) ?
B1B C31B C32B C33B . . . . 177.71(15) ?
F32B C32B C33B F33B . . . . 2.5(2) ?
C31B C32B C33B F33B . . . . -177.31(14) ?
F32B C32B C33B C34B . . . . -177.33(14) ?
C31B C32B C33B C34B . . . . 2.8(2) ?
F33B C33B C34B F34B . . . . -2.8(2) ?
C32B C33B C34B F34B . . . . 177.01(15) ?
F33B C33B C34B C35B . . . . 177.85(15) ?
C32B C33B C34B C35B . . . . -2.3(2) ?
F34B C34B C35B F35B . . . . -0.6(2) ?
C33B C34B C35B F35B . . . . 178.73(15) ?
F34B C34B C35B C36B . . . . -179.53(14) ?
C33B C34B C35B C36B . . . . -0.2(2) ?
F35B C35B C36B F36B . . . . 3.1(2) ?
C34B C35B C36B F36B . . . . -177.90(14) ?
F35B C35B C36B C31B . . . . -176.50(14) ?
C34B C35B C36B C31B . . . . 2.5(2) ?
C32B C31B C36B F36B . . . . 178.42(13) ?
B1B C31B C36B F36B . . . . -0.2(2) ?
C32B C31B C36B C35B . . . . -1.9(2) ?
B1B C31B C36B C35B . . . . 179.46(14) ?
O2B C1B C41B C46B . . . . -55.04(18) ?
B1B C1B C41B C46B . . . . 59.3(2) ?
O2B C1B C41B C42B . . . . 126.99(15) ?
B1B C1B C41B C42B . . . . -118.64(16) ?
C46B C41B C42B F42B . . . . 178.48(13) ?
C1B C41B C42B F42B . . . . -3.4(2) ?
C46B C41B C42B C43B . . . . -1.2(2) ?
C1B C41B C42B C43B . . . . 176.94(15) ?
F42B C42B C43B F43B . . . . 0.2(2) ?
C41B C42B C43B F43B . . . . 179.88(14) ?
F42B C42B C43B C44B . . . . -178.51(14) ?
C41B C42B C43B C44B . . . . 1.1(2) ?
F43B C43B C44B F44B . . . . 0.0(2) ?
C42B C43B C44B F44B . . . . 178.78(15) ?
F43B C43B C44B C45B . . . . -178.82(15) ?
C42B C43B C44B C45B . . . . -0.1(2) ?
F44B C44B C45B F45B . . . . -0.9(2) ?
C43B C44B C45B F45B . . . . 177.94(14) ?
F44B C44B C45B C46B . . . . -179.72(15) ?
C43B C44B C45B C46B . . . . -0.9(2) ?
F45B C45B C46B F46B . . . . 0.7(2) ?
C44B C45B C46B F46B . . . . 179.43(14) ?
F45B C45B C46B C41B . . . . -177.97(14) ?
C44B C45B C46B C41B . . . . 0.8(2) ?
C42B C41B C46B F46B . . . . -178.41(13) ?
C1B C41B C46B F46B . . . . 3.5(2) ?
C42B C41B C46B C45B . . . . 0.2(2) ?
C1B C41B C46B C45B . . . . -177.88(15) ?
