#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:45:41 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263749 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/66/7706627.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_7706627
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            'C45 H35 B2 F20 O P'
_chemical_formula_weight         1024.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_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                90
_cell_angle_beta                 105.1040(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.1083(4)
_cell_length_b                   19.6312(4)
_cell_length_c                   25.0061(5)
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      68.3040
_cell_measurement_theta_min      2.5273
_cell_volume                     8582.3(3)
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_publication_material  'APEX3 v2019.1-0'
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON III Diffractometer'
_diffrn_measurement_method       'phi / omega scans'
_diffrn_radiation_monochromator  'MX mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1431
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            248626
_diffrn_reflns_theta_full        68.36
_diffrn_reflns_theta_max         68.36
_diffrn_reflns_theta_min         2.53
_diffrn_source                   'Cu Ims'
_diffrn_source_type              'micro focus tube'
_exptl_absorpt_coefficient_mu    1.705
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.78
_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    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4144
_exptl_crystal_size_max          0.143
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.041
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.518
_refine_ls_extinction_coef       0.00125(8)
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1270
_refine_ls_number_reflns         15697
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0651
_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)+(0.1322P)²+0.4625P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1667
_refine_ls_wR_factor_ref         0.1954
_reflns_number_gt                10869
_reflns_number_total             15697
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00459j2.cif
_cod_data_source_block           erk9851
_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               7706627
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
P P1A -0.03325(5) 0.69109(4) 0.77272(3) 0.0287(2) Uani d . . . 1 . .
H H1A -0.0027(19) 0.7475(18) 0.7642(14) 0.033(9) Uiso d . . . 1 . .
B B1A 0.0260(2) 0.62144(19) 0.89078(15) 0.0306(8) Uani d . . . 1 . .
B B2A 0.1356(2) 0.68556(18) 0.81005(15) 0.0294(7) Uani d . . . 1 . .
O O1A 0.05606(12) 0.60318(11) 0.84885(9) 0.0295(5) Uani d . . . 1 . .
C C1A -0.07981(19) 0.70403(17) 0.82830(14) 0.0341(7) Uani d . . . 1 . .
H H101 -0.090684 0.75324 0.830365 0.041 Uiso calc U . R 1 . .
H H102 -0.129547 0.679933 0.818372 0.041 Uiso calc U . R 1 . .
C C2A -0.03460(19) 0.67990(17) 0.88646(13) 0.0335(7) Uani d . . . 1 . .
H H201 -0.072135 0.664655 0.906499 0.04 Uiso calc U . R 1 . .
H H202 -0.007789 0.719974 0.906565 0.04 Uiso calc U . R 1 . .
C C3A 0.05414(18) 0.64038(15) 0.79829(13) 0.0283(6) Uani d . . . 1 . .
H H3A 0.055572 0.60594 0.769108 0.034 Uiso calc U . R 1 . .
C C11A -0.08468(18) 0.66590(16) 0.70319(13) 0.0299(7) Uani d . . . 1 . .
C C12A -0.09363(18) 0.71815(16) 0.66212(13) 0.0294(7) Uani d . . . 1 . .
C C13A -0.09163(19) 0.69825(17) 0.60890(14) 0.0340(7) Uani d . . . 1 . .
H H13A -0.095049 0.732597 0.581596 0.041 Uiso calc U . R 1 . .
C C14A -0.08492(19) 0.63103(17) 0.59377(14) 0.0331(7) Uani d . . . 1 . .
C C15A -0.08793(19) 0.58147(16) 0.63285(13) 0.0317(7) Uani d . . . 1 . .
H H15A -0.088376 0.535034 0.622093 0.038 Uiso calc U . R 1 . .
C C16A -0.09033(18) 0.59599(16) 0.68674(13) 0.0296(7) Uani d . . . 1 . .
C C17A -0.10998(19) 0.79492(16) 0.66905(13) 0.0320(7) Uani d . . . 1 . .
C C18A -0.1774(2) 0.81634(18) 0.61937(14) 0.0383(8) Uani d . . . 1 . .
H H18A -0.192837 0.863083 0.624944 0.057 Uiso calc U . R 1 . .
H H18B -0.22072 0.785522 0.616823 0.057 Uiso calc U . R 1 . .
H H18C -0.160987 0.813909 0.585024 0.057 Uiso calc U . R 1 . .
C C19A -0.1370(2) 0.81295(17) 0.72098(14) 0.0368(8) Uani d . . . 1 . .
H H19A -0.092607 0.816145 0.753153 0.055 Uiso calc U . R 1 . .
H H19B -0.171667 0.777409 0.727476 0.055 Uiso calc U . R 1 . .
H H19C -0.163885 0.856748 0.715283 0.055 Uiso calc U . R 1 . .
C C20A -0.0402(2) 0.83820(17) 0.66733(15) 0.0383(8) Uani d . . . 1 . .
H H20A -0.05199 0.886449 0.670934 0.058 Uiso calc U . R 1 . .
H H20B -0.027473 0.830834 0.632022 0.058 Uiso calc U . R 1 . .
H H20C 0.003323 0.825014 0.697927 0.058 Uiso calc U . R 1 . .
C C21A -0.0766(2) 0.60977(18) 0.53665(14) 0.0397(8) Uani d . . . 1 . .
C C22A -0.1408(2) 0.55988(19) 0.50954(14) 0.0428(9) Uani d . . . 1 . .
H H22A -0.135332 0.517957 0.531501 0.064 Uiso calc U . R 1 . .
H H22B -0.137602 0.549097 0.471949 0.064 Uiso calc U . R 1 . .
H H22C -0.190518 0.580783 0.50788 0.064 Uiso calc U . R 1 . .
C C23A -0.0798(3) 0.6716(2) 0.49817(16) 0.0541(11) Uani d . . . 1 . .
H H23A -0.072355 0.656365 0.462625 0.081 Uiso calc U . R 1 . .
H H23B -0.039356 0.703972 0.515399 0.081 Uiso calc U . R 1 . .
H H23C -0.129742 0.693919 0.492005 0.081 Uiso calc U . R 1 . .
C C24A 0.0009(2) 0.57419(19) 0.54416(16) 0.0437(9) Uani d . . . 1 . .
H H24A 0.001853 0.532318 0.565664 0.065 Uiso calc U . R 1 . .
H H24B 0.041951 0.604616 0.563833 0.065 Uiso calc U . R 1 . .
H H24C 0.008448 0.562903 0.507765 0.065 Uiso calc U . R 1 . .
C C25A -0.10664(19) 0.53485(16) 0.72071(14) 0.0322(7) Uani d . . . 1 . .
C C26A -0.18072(19) 0.50038(17) 0.68549(15) 0.0357(7) Uani d . . . 1 . .
H H26A -0.197316 0.465188 0.707617 0.054 Uiso calc U . R 1 . .
H H26B -0.170461 0.479536 0.652549 0.054 Uiso calc U . R 1 . .
H H26C -0.221073 0.534698 0.674117 0.054 Uiso calc U . R 1 . .
C C27A -0.1225(2) 0.55357(18) 0.77612(14) 0.0369(8) Uani d . . . 1 . .
H H27A -0.136358 0.512443 0.793483 0.055 Uiso calc U . R 1 . .
H H27B -0.164711 0.58634 0.76977 0.055 Uiso calc U . R 1 . .
H H27C -0.076537 0.573914 0.800561 0.055 Uiso calc U . R 1 . .
C C28A -0.0414(2) 0.48202(17) 0.73174(15) 0.0380(8) Uani d . . . 1 . .
H H28A 0.00468 0.501774 0.756498 0.057 Uiso calc U . R 1 . .
H H28B -0.030703 0.469215 0.69662 0.057 Uiso calc U . R 1 . .
H H28C -0.056672 0.441508 0.749104 0.057 Uiso calc U . R 1 . .
C C31A 0.05711(18) 0.57694(17) 0.94557(14) 0.0316(7) Uani d . . . 1 . .
C C32A 0.0441(2) 0.59389(18) 0.99672(14) 0.0349(7) Uani d . . . 1 . .
C C33A 0.0710(2) 0.55683(18) 1.04452(14) 0.0365(8) Uani d . . . 1 . .
C C34A 0.1149(2) 0.49970(18) 1.04340(14) 0.0368(8) Uani d . . . 1 . .
C C35A 0.1305(2) 0.48062(17) 0.99458(15) 0.0359(7) Uani d . . . 1 . .
C C36A 0.10219(19) 0.51879(17) 0.94737(14) 0.0328(7) Uani d . . . 1 . .
C C41A 0.13822(17) 0.73265(16) 0.86551(13) 0.0292(7) Uani d . . . 1 . .
C C42A 0.10648(18) 0.79772(16) 0.86486(13) 0.0313(7) Uani d . . . 1 . .
C C43A 0.10941(19) 0.83674(16) 0.91140(14) 0.0327(7) Uani d . . . 1 . .
C C44A 0.1439(2) 0.81190(18) 0.96295(14) 0.0360(8) Uani d . . . 1 . .
C C45A 0.17390(19) 0.74683(18) 0.96696(13) 0.0354(7) Uani d . . . 1 . .
C C46A 0.17043(18) 0.70953(17) 0.91916(13) 0.0302(7) Uani d . . . 1 . .
C C51A 0.20957(18) 0.63150(16) 0.82162(12) 0.0275(6) Uani d . . . 1 . .
C C52A 0.20914(18) 0.56147(16) 0.81328(13) 0.0299(7) Uani d . . . 1 . .
C C53A 0.27380(19) 0.52071(16) 0.82477(14) 0.0327(7) Uani d . . . 1 . .
C C54A 0.34530(18) 0.54949(17) 0.84407(13) 0.0322(7) Uani d . . . 1 . .
C C55A 0.35001(18) 0.61890(17) 0.85148(13) 0.0312(7) Uani d . . . 1 . .
C C56A 0.28366(19) 0.65720(16) 0.84129(13) 0.0298(7) Uani d . . . 1 . .
C C61A 0.14329(17) 0.73075(16) 0.75576(13) 0.0290(7) Uani d . . . 1 . .
C C62A 0.11975(18) 0.70485(16) 0.70190(13) 0.0295(7) Uani d . . . 1 . .
C C63A 0.12847(19) 0.73692(17) 0.65477(13) 0.0331(7) Uani d . . . 1 . .
C C64A 0.16403(19) 0.79930(17) 0.65938(14) 0.0328(7) Uani d . . . 1 . .
C C65A 0.18978(19) 0.82740(16) 0.71117(14) 0.0325(7) Uani d . . . 1 . .
C C66A 0.17957(18) 0.79360(16) 0.75720(13) 0.0296(7) Uani d . . . 1 . .
F F32A 0.00188(13) 0.64964(10) 1.00101(8) 0.0434(5) Uani d . . . 1 . .
F F33A 0.05387(12) 0.57475(11) 1.09167(8) 0.0440(5) Uani d . . . 1 . .
F F34A 0.14069(13) 0.46278(11) 1.08957(8) 0.0468(5) Uani d . . . 1 . .
F F35A 0.17293(13) 0.42487(11) 0.99365(9) 0.0476(5) Uani d . . . 1 . .
F F36A 0.11987(12) 0.49586(10) 0.90144(8) 0.0413(5) Uani d . . . 1 . .
F F42A 0.06894(10) 0.82722(9) 0.81599(7) 0.0331(4) Uani d . . . 1 . .
F F43A 0.07933(11) 0.90005(10) 0.90616(8) 0.0396(5) Uani d . . . 1 . .
F F44A 0.14852(13) 0.84905(11) 1.00845(8) 0.0462(5) Uani d . . . 1 . .
F F45A 0.20652(12) 0.71999(11) 1.01692(8) 0.0437(5) Uani d . . . 1 . .
F F46A 0.20255(11) 0.64713(9) 0.92771(7) 0.0335(4) Uani d . . . 1 . .
F F52A 0.14304(10) 0.52688(9) 0.79210(8) 0.0343(4) Uani d . . . 1 . .
F F53A 0.26764(11) 0.45298(10) 0.81656(8) 0.0384(5) Uani d . . . 1 . .
F F54A 0.40862(11) 0.51138(10) 0.85531(9) 0.0415(5) Uani d . . . 1 . .
F F55A 0.41899(10) 0.64933(10) 0.86947(8) 0.0364(4) Uani d . . . 1 . .
F F56A 0.29332(10) 0.72444(9) 0.85269(8) 0.0346(4) Uani d . . . 1 . .
F F62A 0.08498(11) 0.64291(9) 0.69336(8) 0.0345(4) Uani d . . . 1 . .
F F63A 0.10328(12) 0.70834(11) 0.60472(8) 0.0430(5) Uani d . . . 1 . .
F F64A 0.17537(12) 0.83125(10) 0.61479(8) 0.0422(5) Uani d . . . 1 . .
F F65A 0.22590(12) 0.88815(10) 0.71682(8) 0.0402(5) Uani d . . . 1 . .
F F66A 0.20959(11) 0.82649(9) 0.80584(7) 0.0339(4) Uani d . . . 1 . .
O O1B 0.44135(12) 0.41498(11) 0.64557(9) 0.0301(5) Uani d . . . 1 . .
P P1B 0.53405(4) 0.33037(4) 0.72214(3) 0.02817(19) Uani d . . . 1 . .
H H1B 0.5056(18) 0.2739(16) 0.7285(13) 0.025(8) Uiso d . . . 1 . .
B B1B 0.4684(2) 0.3938(2) 0.60322(16) 0.0335(8) Uani d . . . 1 . .
B B2B 0.3639(2) 0.33698(18) 0.69056(15) 0.0284(7) Uani d . . . 1 . .
C C1B 0.58110(19) 0.32257(18) 0.66645(14) 0.0354(7) Uani d . . . 1 . .
H H111 0.623374 0.356045 0.672679 0.043 Uiso calc U . R 1 . .
H H112 0.603864 0.276525 0.667972 0.043 Uiso calc U . R 1 . .
C C2B 0.52770(19) 0.33397(18) 0.60809(13) 0.0343(7) Uani d . . . 1 . .
H H211 0.499145 0.291279 0.595935 0.041 Uiso calc U . R 1 . .
H H212 0.559595 0.343151 0.582208 0.041 Uiso calc U . R 1 . .
C C3B 0.44605(18) 0.38080(16) 0.69768(13) 0.0292(7) Uani d . . . 1 . .
H H3B 0.447139 0.417066 0.725957 0.035 Uiso calc U . R 1 . .
C C11B 0.58725(18) 0.35214(16) 0.79181(13) 0.0290(7) Uani d . . . 1 . .
C C12B 0.59635(18) 0.42132(16) 0.81084(13) 0.0299(7) Uani d . . . 1 . .
C C13B 0.60279(19) 0.43309(17) 0.86652(13) 0.0334(7) Uani d . . . 1 . .
H H13B 0.605477 0.478928 0.879047 0.04 Uiso calc U . R 1 . .
C C14B 0.60554(19) 0.38126(17) 0.90515(13) 0.0320(7) Uani d . . . 1 . .
C C15B 0.60678(19) 0.31525(16) 0.88652(13) 0.0324(7) Uani d . . . 1 . .
H H15B 0.612871 0.279546 0.912955 0.039 Uiso calc U . R 1 . .
C C16B 0.59969(18) 0.29757(16) 0.83160(13) 0.0293(7) Uani d . . . 1 . .
C C17B 0.60500(19) 0.48661(17) 0.77819(14) 0.0338(7) Uani d . . . 1 . .
C C18B 0.67953(19) 0.52307(18) 0.80946(15) 0.0377(8) Uani d . . . 1 . .
H H18D 0.7222 0.490726 0.816384 0.057 Uiso calc U . R 1 . .
H H18E 0.673692 0.540571 0.844837 0.057 Uiso calc U . R 1 . .
H H18F 0.689887 0.560982 0.786977 0.057 Uiso calc U . R 1 . .
C C19B 0.5376(2) 0.53577(17) 0.77559(16) 0.0406(8) Uani d . . . 1 . .
H H19D 0.547881 0.579456 0.759985 0.061 Uiso calc U . R 1 . .
H H19E 0.531604 0.543006 0.813016 0.061 Uiso calc U . R 1 . .
H H19F 0.490498 0.516056 0.752135 0.061 Uiso calc U . R 1 . .
C C20B 0.6128(2) 0.47482(18) 0.71941(14) 0.0386(8) Uani d . . . 1 . .
H H20D 0.622595 0.518366 0.70335 0.058 Uiso calc U . R 1 . .
H H20E 0.565444 0.454893 0.696584 0.058 Uiso calc U . R 1 . .
H H20F 0.655535 0.443637 0.720679 0.058 Uiso calc U . R 1 . .
C C21B 0.6130(2) 0.39942(19) 0.96553(14) 0.0388(8) Uani d . . . 1 . .
C C22B 0.6149(2) 0.33569(19) 1.00150(14) 0.0429(8) Uani d . . . 1 . .
H H22D 0.567567 0.309693 0.987658 0.064 Uiso calc U . R 1 . .
H H22E 0.61957 0.349406 1.039919 0.064 Uiso calc U . R 1 . .
H H22F 0.658785 0.307312 0.999864 0.064 Uiso calc U . R 1 . .
C C23B 0.6878(2) 0.4400(2) 0.98710(16) 0.0460(9) Uani d . . . 1 . .
H H23D 0.730791 0.413636 0.980935 0.069 Uiso calc U . R 1 . .
H H23E 0.696097 0.448718 1.026817 0.069 Uiso calc U . R 1 . .
H H23F 0.684026 0.483441 0.967256 0.069 Uiso calc U . R 1 . .
C C24B 0.5464(2) 0.4447(2) 0.97025(17) 0.0516(10) Uani d . . . 1 . .
H H24D 0.546178 0.486392 0.948637 0.077 Uiso calc U . R 1 . .
H H24E 0.55217 0.456587 1.009187 0.077 Uiso calc U . R 1 . .
H H24F 0.498128 0.420215 0.955945 0.077 Uiso calc U . R 1 . .
C C25B 0.61052(18) 0.22033(16) 0.82177(13) 0.0298(7) Uani d . . . 1 . .
C C26B 0.67672(19) 0.19225(17) 0.86968(14) 0.0331(7) Uani d . . . 1 . .
H H26D 0.661133 0.193091 0.904372 0.05 Uiso calc U . R 1 . .
H H26E 0.722294 0.220684 0.87351 0.05 Uiso calc U . R 1 . .
H H26F 0.688383 0.14533 0.861277 0.05 Uiso calc U . R 1 . .
C C27B 0.5379(2) 0.18067(17) 0.82332(15) 0.0371(8) Uani d . . . 1 . .
H H27D 0.525664 0.189111 0.858666 0.056 Uiso calc U . R 1 . .
H H27E 0.546578 0.131845 0.819475 0.056 Uiso calc U . R 1 . .
H H27F 0.495241 0.195772 0.792792 0.056 Uiso calc U . R 1 . .
C C28B 0.6347(2) 0.20227(17) 0.76860(14) 0.0348(7) Uani d . . . 1 . .
H H28D 0.657278 0.156581 0.772303 0.052 Uiso calc U . R 1 . .
H H28E 0.672433 0.235482 0.763053 0.052 Uiso calc U . R 1 . .
H H28F 0.589744 0.203295 0.736724 0.052 Uiso calc U . R 1 . .
C C31B 0.43497(19) 0.43609(18) 0.54734(14) 0.0344(7) Uani d . . . 1 . .
C C32B 0.4440(2) 0.41478(19) 0.49618(15) 0.0389(8) Uani d . . . 1 . .
C C33B 0.4150(2) 0.4496(2) 0.44698(14) 0.0423(9) Uani d . . . 1 . .
C C34B 0.3742(2) 0.5082(2) 0.44777(15) 0.0436(9) Uani d . . . 1 . .
C C35B 0.3626(2) 0.5316(2) 0.49689(16) 0.0459(9) Uani d . . . 1 . .
C C36B 0.3928(2) 0.49556(19) 0.54526(15) 0.0409(8) Uani d . . . 1 . .
C C41B 0.35603(18) 0.28805(16) 0.63507(13) 0.0298(7) Uani d . . . 1 . .
C C42B 0.32014(18) 0.31113(16) 0.58169(13) 0.0310(7) Uani d . . . 1 . .
C C43B 0.3135(2) 0.27397(19) 0.53367(14) 0.0369(8) Uani d . . . 1 . .
C C44B 0.3435(2) 0.20929(19) 0.53654(15) 0.0396(8) Uani d . . . 1 . .
C C45B 0.38064(19) 0.18344(16) 0.58800(14) 0.0333(7) Uani d . . . 1 . .
C C46B 0.38621(18) 0.22304(17) 0.63474(14) 0.0326(7) Uani d . . . 1 . .
C C51B 0.29088(18) 0.39088(16) 0.68141(13) 0.0297(7) Uani d . . . 1 . .
C C52B 0.29215(18) 0.46035(16) 0.69053(13) 0.0293(7) Uani d . . . 1 . .
C C53B 0.22743(19) 0.50113(16) 0.68367(14) 0.0314(7) Uani d . . . 1 . .
C C54B 0.15567(18) 0.47193(17) 0.66792(14) 0.0318(7) Uani d . . . 1 . .
C C55B 0.15076(18) 0.40295(17) 0.65822(13) 0.0309(7) Uani d . . . 1 . .
C C56B 0.21678(18) 0.36510(16) 0.66484(13) 0.0298(7) Uani d . . . 1 . .
C C61B 0.36223(17) 0.29516(16) 0.74792(13) 0.0293(7) Uani d . . . 1 . .
C C62B 0.38945(19) 0.32514(17) 0.79976(14) 0.0317(7) Uani d . . . 1 . .
C C63B 0.38700(19) 0.29622(18) 0.84972(14) 0.0355(7) Uani d . . . 1 . .
C C64B 0.3535(2) 0.23333(18) 0.84960(14) 0.0367(8) Uani d . . . 1 . .
C C65B 0.32312(19) 0.20149(17) 0.79960(14) 0.0346(7) Uani d . . . 1 . .
C C66B 0.32748(18) 0.23225(17) 0.75091(13) 0.0323(7) Uani d . . . 1 . .
F F32B 0.48269(14) 0.35713(11) 0.49223(8) 0.0494(5) Uani d . . . 1 . .
F F33B 0.42821(15) 0.42770(13) 0.39974(9) 0.0577(6) Uani d . . . 1 . .
F F34B 0.34657(14) 0.54383(12) 0.40091(9) 0.0550(6) Uani d . . . 1 . .
F F35B 0.32303(16) 0.58929(13) 0.49751(10) 0.0655(7) Uani d . . . 1 . .
F F36B 0.38006(15) 0.52265(12) 0.59144(9) 0.0565(6) Uani d . . . 1 . .
F F42B 0.28861(10) 0.37375(10) 0.57389(7) 0.0343(4) Uani d . . . 1 . .
F F43B 0.27734(12) 0.30069(11) 0.48434(8) 0.0455(5) Uani d . . . 1 . .
F F44B 0.33698(13) 0.17151(12) 0.49105(9) 0.0507(6) Uani d . . . 1 . .
F F45B 0.41034(12) 0.12038(10) 0.59212(9) 0.0430(5) Uani d . . . 1 . .
F F46B 0.42620(11) 0.19342(9) 0.68302(8) 0.0343(4) Uani d . . . 1 . .
F F52B 0.35886(10) 0.49553(9) 0.70744(8) 0.0356(4) Uani d . . . 1 . .
F F53B 0.23406(11) 0.56848(9) 0.69324(8) 0.0373(4) Uani d . . . 1 . .
F F54B 0.09269(10) 0.50944(10) 0.66258(8) 0.0381(5) Uani d . . . 1 . .
F F55B 0.08123(10) 0.37320(10) 0.64236(8) 0.0371(4) Uani d . . . 1 . .
F F56B 0.20624(10) 0.29771(9) 0.65320(8) 0.0360(4) Uani d . . . 1 . .
F F62B 0.42130(11) 0.38797(10) 0.80363(8) 0.0360(4) Uani d . . . 1 . .
F F63B 0.41557(13) 0.32883(11) 0.89755(8) 0.0459(5) Uani d . . . 1 . .
F F64B 0.35010(13) 0.20389(11) 0.89716(8) 0.0470(5) Uani d . . . 1 . .
F F65B 0.28900(12) 0.14029(10) 0.79876(9) 0.0438(5) Uani d . . . 1 . .
F F66B 0.29283(11) 0.19695(9) 0.70432(8) 0.0359(4) Uani d . . . 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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
C11A P1A C1A . . 123.04(15) ?
C11A P1A C3A . . 111.49(14) ?
C1A P1A C3A . . 109.75(15) ?
C11A P1A H1A . . 102.3(15) ?
C1A P1A H1A . . 108.2(15) ?
C3A P1A H1A . . 99.0(15) ?
O1A B1A C2A . . 123.8(3) ?
O1A B1A C31A . . 113.4(3) ?
C2A B1A C31A . . 122.8(3) ?
C41A B2A C61A . . 113.4(3) ?
C41A B2A C51A . . 111.2(3) ?
C61A B2A C51A . . 104.3(2) ?
C41A B2A C3A . . 105.8(3) ?
C61A B2A C3A . . 113.3(3) ?
C51A B2A C3A . . 108.8(2) ?
B1A O1A C3A . . 128.3(3) ?
C2A C1A P1A . . 116.0(2) ?
C2A C1A H101 . . 108.3 ?
P1A C1A H101 . . 108.3 ?
C2A C1A H102 . . 108.3 ?
P1A C1A H102 . . 108.3 ?
H101 C1A H102 . . 107.4 ?
C1A C2A B1A . . 118.5(3) ?
C1A C2A H201 . . 107.7 ?
B1A C2A H201 . . 107.7 ?
C1A C2A H202 . . 107.7 ?
B1A C2A H202 . . 107.7 ?
H201 C2A H202 . . 107.1 ?
O1A C3A B2A . . 107.0(2) ?
O1A C3A P1A . . 113.5(2) ?
B2A C3A P1A . . 114.3(2) ?
O1A C3A H3A . . 107.2 ?
B2A C3A H3A . . 107.2 ?
P1A C3A H3A . . 107.2 ?
C16A C11A C12A . . 119.7(3) ?
C16A C11A P1A . . 121.2(2) ?
C12A C11A P1A . . 115.2(2) ?
C13A C12A C11A . . 117.2(3) ?
C13A C12A C17A . . 115.5(3) ?
C11A C12A C17A . . 127.2(3) ?
C14A C13A C12A . . 123.5(3) ?
C14A C13A H13A . . 118.2 ?
C12A C13A H13A . . 118.2 ?
C13A C14A C15A . . 116.9(3) ?
C13A C14A C21A . . 123.4(3) ?
C15A C14A C21A . . 119.7(3) ?
C16A C15A C14A . . 123.7(3) ?
C16A C15A H15A . . 118.1 ?
C14A C15A H15A . . 118.1 ?
C15A C16A C11A . . 117.3(3) ?
C15A C16A C25A . . 115.7(3) ?
C11A C16A C25A . . 126.8(3) ?
C20A C17A C19A . . 109.9(3) ?
C20A C17A C12A . . 110.6(3) ?
C19A C17A C12A . . 115.3(3) ?
C20A C17A C18A . . 108.0(3) ?
C19A C17A C18A . . 104.8(3) ?
C12A C17A C18A . . 107.8(3) ?
C17A C18A H18A . . 109.5 ?
C17A C18A H18B . . 109.5 ?
H18A C18A H18B . . 109.5 ?
C17A C18A H18C . . 109.5 ?
H18A C18A H18C . . 109.5 ?
H18B C18A H18C . . 109.5 ?
C17A C19A H19A . . 109.5 ?
C17A C19A H19B . . 109.5 ?
H19A C19A H19B . . 109.5 ?
C17A C19A H19C . . 109.5 ?
H19A C19A H19C . . 109.5 ?
H19B C19A H19C . . 109.5 ?
C17A C20A H20A . . 109.5 ?
C17A C20A H20B . . 109.5 ?
H20A C20A H20B . . 109.5 ?
C17A C20A H20C . . 109.5 ?
H20A C20A H20C . . 109.5 ?
H20B C20A H20C . . 109.5 ?
C14A C21A C24A . . 108.6(3) ?
C14A C21A C22A . . 109.7(3) ?
C24A C21A C22A . . 109.1(3) ?
C14A C21A C23A . . 111.7(3) ?
C24A C21A C23A . . 108.7(3) ?
C22A C21A C23A . . 109.0(3) ?
C21A C22A H22A . . 109.5 ?
C21A C22A H22B . . 109.5 ?
H22A C22A H22B . . 109.5 ?
C21A C22A H22C . . 109.5 ?
H22A C22A H22C . . 109.5 ?
H22B C22A H22C . . 109.5 ?
C21A C23A H23A . . 109.5 ?
C21A C23A H23B . . 109.5 ?
H23A C23A H23B . . 109.5 ?
C21A C23A H23C . . 109.5 ?
H23A C23A H23C . . 109.5 ?
H23B C23A H23C . . 109.5 ?
C21A C24A H24A . . 109.5 ?
C21A C24A H24B . . 109.5 ?
H24A C24A H24B . . 109.5 ?
C21A C24A H24C . . 109.5 ?
H24A C24A H24C . . 109.5 ?
H24B C24A H24C . . 109.5 ?
C27A C25A C28A . . 108.4(3) ?
C27A C25A C16A . . 114.8(3) ?
C28A C25A C16A . . 112.0(3) ?
C27A C25A C26A . . 106.2(3) ?
C28A C25A C26A . . 108.4(3) ?
C16A C25A C26A . . 106.7(3) ?
C25A C26A H26A . . 109.5 ?
C25A C26A H26B . . 109.5 ?
H26A C26A H26B . . 109.5 ?
C25A C26A H26C . . 109.5 ?
H26A C26A H26C . . 109.5 ?
H26B C26A H26C . . 109.5 ?
C25A C27A H27A . . 109.5 ?
C25A C27A H27B . . 109.5 ?
H27A C27A H27B . . 109.5 ?
C25A C27A H27C . . 109.5 ?
H27A C27A H27C . . 109.5 ?
H27B C27A H27C . . 109.5 ?
C25A C28A H28A . . 109.5 ?
C25A C28A H28B . . 109.5 ?
H28A C28A H28B . . 109.5 ?
C25A C28A H28C . . 109.5 ?
H28A C28A H28C . . 109.5 ?
H28B C28A H28C . . 109.5 ?
C36A C31A C32A . . 113.6(3) ?
C36A C31A B1A . . 123.1(3) ?
C32A C31A B1A . . 123.2(3) ?
F32A C32A C33A . . 116.0(3) ?
F32A C32A C31A . . 119.8(3) ?
C33A C32A C31A . . 124.2(3) ?
F33A C33A C32A . . 121.0(3) ?
F33A C33A C34A . . 119.8(3) ?
C32A C33A C34A . . 119.2(3) ?
F34A C34A C35A . . 120.8(3) ?
F34A C34A C33A . . 119.7(3) ?
C35A C34A C33A . . 119.5(3) ?
F35A C35A C34A . . 119.3(3) ?
F35A C35A C36A . . 121.0(3) ?
C34A C35A C36A . . 119.7(3) ?
F36A C36A C35A . . 115.5(3) ?
F36A C36A C31A . . 120.8(3) ?
C35A C36A C31A . . 123.7(3) ?
C46A C41A C42A . . 112.1(3) ?
C46A C41A B2A . . 122.5(3) ?
C42A C41A B2A . . 125.3(3) ?
F42A C42A C43A . . 114.8(3) ?
F42A C42A C41A . . 120.4(3) ?
C43A C42A C41A . . 124.8(3) ?
F43A C43A C44A . . 119.6(3) ?
F43A C43A C42A . . 120.2(3) ?
C44A C43A C42A . . 120.2(3) ?
F44A C44A C43A . . 121.3(3) ?
F44A C44A C45A . . 120.5(3) ?
C43A C44A C45A . . 118.2(3) ?
F45A C45A C44A . . 120.0(3) ?
F45A C45A C46A . . 120.3(3) ?
C44A C45A C46A . . 119.7(3) ?
F46A C46A C45A . . 114.9(3) ?
F46A C46A C41A . . 120.3(3) ?
C45A C46A C41A . . 124.8(3) ?
C52A C51A C56A . . 112.2(3) ?
C52A C51A B2A . . 128.9(3) ?
C56A C51A B2A . . 118.9(3) ?
F52A C52A C53A . . 113.8(3) ?
F52A C52A C51A . . 121.5(3) ?
C53A C52A C51A . . 124.7(3) ?
F53A C53A C54A . . 119.4(3) ?
F53A C53A C52A . . 120.5(3) ?
C54A C53A C52A . . 120.1(3) ?
F54A C54A C55A . . 120.5(3) ?
F54A C54A C53A . . 121.3(3) ?
C55A C54A C53A . . 118.2(3) ?
F55A C55A C54A . . 120.2(3) ?
F55A C55A C56A . . 120.3(3) ?
C54A C55A C56A . . 119.6(3) ?
F56A C56A C55A . . 115.7(3) ?
F56A C56A C51A . . 119.1(3) ?
C55A C56A C51A . . 125.2(3) ?
C66A C61A C62A . . 111.7(3) ?
C66A C61A B2A . . 126.3(3) ?
C62A C61A B2A . . 121.6(3) ?
F62A C62A C63A . . 115.1(3) ?
F62A C62A C61A . . 119.3(3) ?
C63A C62A C61A . . 125.6(3) ?
F63A C63A C64A . . 119.3(3) ?
F63A C63A C62A . . 121.3(3) ?
C64A C63A C62A . . 119.3(3) ?
F64A C64A C65A . . 120.6(3) ?
F64A C64A C63A . . 121.1(3) ?
C65A C64A C63A . . 118.3(3) ?
F65A C65A C64A . . 119.3(3) ?
F65A C65A C66A . . 120.2(3) ?
C64A C65A C66A . . 120.4(3) ?
F66A C66A C65A . . 114.1(3) ?
F66A C66A C61A . . 121.3(3) ?
C65A C66A C61A . . 124.6(3) ?
B1B O1B C3B . . 128.1(3) ?
C11B P1B C1B . . 121.29(15) ?
C11B P1B C3B . . 113.01(14) ?
C1B P1B C3B . . 109.19(15) ?
C11B P1B H1B . . 102.7(14) ?
C1B P1B H1B . . 108.3(15) ?
C3B P1B H1B . . 99.8(15) ?
O1B B1B C2B . . 123.5(3) ?
O1B B1B C31B . . 113.2(3) ?
C2B B1B C31B . . 123.3(3) ?
C61B B2B C51B . . 103.9(2) ?
C61B B2B C41B . . 114.7(3) ?
C51B B2B C41B . . 111.1(3) ?
C61B B2B C3B . . 112.1(2) ?
C51B B2B C3B . . 109.8(3) ?
C41B B2B C3B . . 105.3(2) ?
C2B C1B P1B . . 114.1(2) ?
C2B C1B H111 . . 108.7 ?
P1B C1B H111 . . 108.7 ?
C2B C1B H112 . . 108.7 ?
P1B C1B H112 . . 108.7 ?
H111 C1B H112 . . 107.6 ?
C1B C2B B1B . . 115.4(3) ?
C1B C2B H211 . . 108.4 ?
B1B C2B H211 . . 108.4 ?
C1B C2B H212 . . 108.4 ?
B1B C2B H212 . . 108.4 ?
H211 C2B H212 . . 107.5 ?
O1B C3B B2B . . 107.3(2) ?
O1B C3B P1B . . 113.0(2) ?
B2B C3B P1B . . 115.1(2) ?
O1B C3B H3B . . 107.0 ?
B2B C3B H3B . . 107.0 ?
P1B C3B H3B . . 107.0 ?
C12B C11B C16B . . 119.4(3) ?
C12B C11B P1B . . 122.0(2) ?
C16B C11B P1B . . 116.0(2) ?
C13B C12B C11B . . 117.6(3) ?
C13B C12B C17B . . 113.4(3) ?
C11B C12B C17B . . 128.8(3) ?
C12B C13B C14B . . 123.5(3) ?
C12B C13B H13B . . 118.2 ?
C14B C13B H13B . . 118.2 ?
C15B C14B C13B . . 116.9(3) ?
C15B C14B C21B . . 123.4(3) ?
C13B C14B C21B . . 119.6(3) ?
C14B C15B C16B . . 124.3(3) ?
C14B C15B H15B . . 117.9 ?
C16B C15B H15B . . 117.9 ?
C15B C16B C11B . . 117.1(3) ?
C15B C16B C25B . . 114.6(3) ?
C11B C16B C25B . . 128.3(3) ?
C20B C17B C19B . . 108.9(3) ?
C20B C17B C18B . . 105.6(3) ?
C19B C17B C18B . . 107.9(3) ?
C20B C17B C12B . . 115.4(3) ?
C19B C17B C12B . . 110.6(3) ?
C18B C17B C12B . . 108.1(3) ?
C17B C18B H18D . . 109.5 ?
C17B C18B H18E . . 109.5 ?
H18D C18B H18E . . 109.5 ?
C17B C18B H18F . . 109.5 ?
H18D C18B H18F . . 109.5 ?
H18E C18B H18F . . 109.5 ?
C17B C19B H19D . . 109.5 ?
C17B C19B H19E . . 109.5 ?
H19D C19B H19E . . 109.5 ?
C17B C19B H19F . . 109.5 ?
H19D C19B H19F . . 109.5 ?
H19E C19B H19F . . 109.5 ?
C17B C20B H20D . . 109.5 ?
C17B C20B H20E . . 109.5 ?
H20D C20B H20E . . 109.5 ?
C17B C20B H20F . . 109.5 ?
H20D C20B H20F . . 109.5 ?
H20E C20B H20F . . 109.5 ?
C14B C21B C24B . . 110.2(3) ?
C14B C21B C22B . . 111.9(3) ?
C24B C21B C22B . . 109.1(3) ?
C14B C21B C23B . . 108.1(3) ?
C24B C21B C23B . . 108.1(3) ?
C22B C21B C23B . . 109.4(3) ?
C21B C22B H22D . . 109.5 ?
C21B C22B H22E . . 109.5 ?
H22D C22B H22E . . 109.5 ?
C21B C22B H22F . . 109.5 ?
H22D C22B H22F . . 109.5 ?
H22E C22B H22F . . 109.5 ?
C21B C23B H23D . . 109.5 ?
C21B C23B H23E . . 109.5 ?
H23D C23B H23E . . 109.5 ?
C21B C23B H23F . . 109.5 ?
H23D C23B H23F . . 109.5 ?
H23E C23B H23F . . 109.5 ?
C21B C24B H24D . . 109.5 ?
C21B C24B H24E . . 109.5 ?
H24D C24B H24E . . 109.5 ?
C21B C24B H24F . . 109.5 ?
H24D C24B H24F . . 109.5 ?
H24E C24B H24F . . 109.5 ?
C27B C25B C28B . . 110.0(3) ?
C27B C25B C16B . . 110.2(3) ?
C28B C25B C16B . . 115.8(3) ?
C27B C25B C26B . . 107.1(3) ?
C28B C25B C26B . . 104.3(3) ?
C16B C25B C26B . . 109.1(3) ?
C25B C26B H26D . . 109.5 ?
C25B C26B H26E . . 109.5 ?
H26D C26B H26E . . 109.5 ?
C25B C26B H26F . . 109.5 ?
H26D C26B H26F . . 109.5 ?
H26E C26B H26F . . 109.5 ?
C25B C27B H27D . . 109.5 ?
C25B C27B H27E . . 109.5 ?
H27D C27B H27E . . 109.5 ?
C25B C27B H27F . . 109.5 ?
H27D C27B H27F . . 109.5 ?
H27E C27B H27F . . 109.5 ?
C25B C28B H28D . . 109.5 ?
C25B C28B H28E . . 109.5 ?
H28D C28B H28E . . 109.5 ?
C25B C28B H28F . . 109.5 ?
H28D C28B H28F . . 109.5 ?
H28E C28B H28F . . 109.5 ?
C36B C31B C32B . . 114.3(3) ?
C36B C31B B1B . . 123.2(3) ?
C32B C31B B1B . . 122.4(3) ?
F32B C32B C33B . . 115.6(3) ?
F32B C32B C31B . . 120.4(3) ?
C33B C32B C31B . . 124.0(4) ?
F33B C33B C34B . . 120.3(3) ?
F33B C33B C32B . . 120.9(4) ?
C34B C33B C32B . . 118.8(3) ?
F34B C34B C33B . . 120.3(3) ?
F34B C34B C35B . . 119.7(4) ?
C33B C34B C35B . . 120.0(3) ?
F35B C35B C34B . . 119.8(3) ?
F35B C35B C36B . . 120.7(4) ?
C34B C35B C36B . . 119.5(4) ?
F36B C36B C35B . . 115.6(3) ?
F36B C36B C31B . . 121.1(3) ?
C35B C36B C31B . . 123.3(4) ?
C46B C41B C42B . . 112.2(3) ?
C46B C41B B2B . . 126.0(3) ?
C42B C41B B2B . . 121.8(3) ?
F42B C42B C43B . . 114.7(3) ?
F42B C42B C41B . . 120.5(3) ?
C43B C42B C41B . . 124.8(3) ?
F43B C43B C44B . . 120.0(3) ?
F43B C43B C42B . . 120.2(3) ?
C44B C43B C42B . . 119.8(3) ?
F44B C44B C43B . . 121.4(3) ?
F44B C44B C45B . . 120.1(3) ?
C43B C44B C45B . . 118.5(3) ?
F45B C45B C44B . . 119.8(3) ?
F45B C45B C46B . . 120.9(3) ?
C44B C45B C46B . . 119.3(3) ?
F46B C46B C45B . . 114.4(3) ?
F46B C46B C41B . . 120.3(3) ?
C45B C46B C41B . . 125.3(3) ?
C52B C51B C56B . . 112.4(3) ?
C52B C51B B2B . . 128.8(3) ?
C56B C51B B2B . . 118.7(3) ?
F52B C52B C51B . . 121.9(3) ?
F52B C52B C53B . . 113.4(3) ?
C51B C52B C53B . . 124.7(3) ?
F53B C53B C54B . . 119.6(3) ?
F53B C53B C52B . . 120.7(3) ?
C54B C53B C52B . . 119.7(3) ?
F54B C54B C55B . . 120.8(3) ?
F54B C54B C53B . . 121.1(3) ?
C55B C54B C53B . . 118.2(3) ?
F55B C55B C54B . . 119.4(3) ?
F55B C55B C56B . . 121.0(3) ?
C54B C55B C56B . . 119.7(3) ?
F56B C56B C55B . . 115.5(3) ?
F56B C56B C51B . . 119.3(3) ?
C55B C56B C51B . . 125.3(3) ?
C62B C61B C66B . . 112.3(3) ?
C62B C61B B2B . . 120.9(3) ?
C66B C61B B2B . . 126.4(3) ?
F62B C62B C63B . . 115.0(3) ?
F62B C62B C61B . . 119.5(3) ?
C63B C62B C61B . . 125.5(3) ?
F63B C63B C64B . . 120.0(3) ?
F63B C63B C62B . . 121.0(3) ?
C64B C63B C62B . . 119.0(3) ?
F64B C64B C63B . . 120.5(3) ?
F64B C64B C65B . . 120.7(3) ?
C63B C64B C65B . . 118.7(3) ?
F65B C65B C64B . . 119.4(3) ?
F65B C65B C66B . . 120.5(3) ?
C64B C65B C66B . . 120.1(3) ?
F66B C66B C65B . . 114.4(3) ?
F66B C66B C61B . . 121.2(3) ?
C65B C66B C61B . . 124.4(3) ?
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
P1A C11A . 1.814(3) ?
P1A C1A . 1.822(3) ?
P1A C3A . 1.838(3) ?
P1A H1A . 1.28(4) ?
B1A O1A . 1.349(4) ?
B1A C2A . 1.573(5) ?
B1A C31A . 1.598(5) ?
B2A C41A . 1.657(5) ?
B2A C61A . 1.658(5) ?
B2A C51A . 1.674(5) ?
B2A C3A . 1.681(5) ?
O1A C3A . 1.453(4) ?
C1A C2A . 1.546(5) ?
C1A H101 . 0.99 ?
C1A H102 . 0.99 ?
C2A H201 . 0.99 ?
C2A H202 . 0.99 ?
C3A H3A . 1.0 ?
C11A C16A . 1.429(4) ?
C11A C12A . 1.431(4) ?
C12A C13A . 1.396(5) ?
C12A C17A . 1.554(4) ?
C13A C14A . 1.387(5) ?
C13A H13A . 0.95 ?
C14A C15A . 1.390(5) ?
C14A C21A . 1.533(5) ?
C15A C16A . 1.389(5) ?
C15A H15A . 0.95 ?
C16A C25A . 1.543(4) ?
C17A C20A . 1.532(5) ?
C17A C19A . 1.543(5) ?
C17A C18A . 1.555(4) ?
C18A H18A . 0.98 ?
C18A H18B . 0.98 ?
C18A H18C . 0.98 ?
C19A H19A . 0.98 ?
C19A H19B . 0.98 ?
C19A H19C . 0.98 ?
C20A H20A . 0.98 ?
C20A H20B . 0.98 ?
C20A H20C . 0.98 ?
C21A C24A . 1.534(5) ?
C21A C22A . 1.537(5) ?
C21A C23A . 1.541(5) ?
C22A H22A . 0.98 ?
C22A H22B . 0.98 ?
C22A H22C . 0.98 ?
C23A H23A . 0.98 ?
C23A H23B . 0.98 ?
C23A H23C . 0.98 ?
C24A H24A . 0.98 ?
C24A H24B . 0.98 ?
C24A H24C . 0.98 ?
C25A C27A . 1.531(5) ?
C25A C28A . 1.542(4) ?
C25A C26A . 1.555(4) ?
C26A H26A . 0.98 ?
C26A H26B . 0.98 ?
C26A H26C . 0.98 ?
C27A H27A . 0.98 ?
C27A H27B . 0.98 ?
C27A H27C . 0.98 ?
C28A H28A . 0.98 ?
C28A H28B . 0.98 ?
C28A H28C . 0.98 ?
C31A C36A . 1.397(5) ?
C31A C32A . 1.400(5) ?
C32A F32A . 1.355(4) ?
C32A C33A . 1.375(5) ?
C33A F33A . 1.342(4) ?
C33A C34A . 1.380(5) ?
C34A F34A . 1.340(4) ?
C34A C35A . 1.374(5) ?
C35A F35A . 1.341(4) ?
C35A C36A . 1.379(5) ?
C36A F36A . 1.347(4) ?
C41A C46A . 1.392(4) ?
C41A C42A . 1.399(4) ?
C42A F42A . 1.363(4) ?
C42A C43A . 1.383(5) ?
C43A F43A . 1.349(4) ?
C43A C44A . 1.368(5) ?
C44A F44A . 1.336(4) ?
C44A C45A . 1.381(5) ?
C45A F45A . 1.343(4) ?
C45A C46A . 1.389(5) ?
C46A F46A . 1.349(4) ?
C51A C52A . 1.390(4) ?
C51A C56A . 1.397(4) ?
C52A F52A . 1.358(4) ?
C52A C53A . 1.385(4) ?
C53A F53A . 1.346(4) ?
C53A C54A . 1.380(5) ?
C54A F54A . 1.336(4) ?
C54A C55A . 1.375(5) ?
C55A F55A . 1.352(4) ?
C55A C56A . 1.384(5) ?
C56A F56A . 1.352(4) ?
C61A C66A . 1.394(4) ?
C61A C62A . 1.398(4) ?
C62A F62A . 1.360(4) ?
C62A C63A . 1.381(5) ?
C63A F63A . 1.339(4) ?
C63A C64A . 1.374(5) ?
C64A F64A . 1.341(4) ?
C64A C65A . 1.373(5) ?
C65A F65A . 1.350(4) ?
C65A C66A . 1.382(5) ?
C66A F66A . 1.359(4) ?
O1B B1B . 1.343(5) ?
O1B C3B . 1.448(4) ?
P1B C11B . 1.809(3) ?
P1B C1B . 1.818(3) ?
P1B C3B . 1.840(3) ?
P1B H1B . 1.25(3) ?
B1B C2B . 1.574(5) ?
B1B C31B . 1.603(5) ?
B2B C61B . 1.660(5) ?
B2B C51B . 1.663(5) ?
B2B C41B . 1.663(5) ?
B2B C3B . 1.687(5) ?
C1B C2B . 1.543(5) ?
C1B H111 . 0.99 ?
C1B H112 . 0.99 ?
C2B H211 . 0.99 ?
C2B H212 . 0.99 ?
C3B H3B . 1.0 ?
C11B C12B . 1.434(4) ?
C11B C16B . 1.439(4) ?
C12B C13B . 1.386(5) ?
C12B C17B . 1.550(4) ?
C13B C14B . 1.395(5) ?
C13B H13B . 0.95 ?
C14B C15B . 1.379(5) ?
C14B C21B . 1.523(5) ?
C15B C16B . 1.390(5) ?
C15B H15B . 0.95 ?
C16B C25B . 1.557(4) ?
C17B C20B . 1.531(5) ?
C17B C19B . 1.544(5) ?
C17B C18B . 1.548(5) ?
C18B H18D . 0.98 ?
C18B H18E . 0.98 ?
C18B H18F . 0.98 ?
C19B H19D . 0.98 ?
C19B H19E . 0.98 ?
C19B H19F . 0.98 ?
C20B H20D . 0.98 ?
C20B H20E . 0.98 ?
C20B H20F . 0.98 ?
C21B C24B . 1.527(5) ?
C21B C22B . 1.536(5) ?
C21B C23B . 1.543(5) ?
C22B H22D . 0.98 ?
C22B H22E . 0.98 ?
C22B H22F . 0.98 ?
C23B H23D . 0.98 ?
C23B H23E . 0.98 ?
C23B H23F . 0.98 ?
C24B H24D . 0.98 ?
C24B H24E . 0.98 ?
C24B H24F . 0.98 ?
C25B C27B . 1.537(5) ?
C25B C28B . 1.546(4) ?
C25B C26B . 1.558(4) ?
C26B H26D . 0.98 ?
C26B H26E . 0.98 ?
C26B H26F . 0.98 ?
C27B H27D . 0.98 ?
C27B H27E . 0.98 ?
C27B H27F . 0.98 ?
C28B H28D . 0.98 ?
C28B H28E . 0.98 ?
C28B H28F . 0.98 ?
C31B C36B . 1.389(5) ?
C31B C32B . 1.395(5) ?
C32B F32B . 1.349(4) ?
C32B C33B . 1.385(5) ?
C33B F33B . 1.336(4) ?
C33B C34B . 1.371(6) ?
C34B F34B . 1.344(4) ?
C34B C35B . 1.377(6) ?
C35B F35B . 1.343(5) ?
C35B C36B . 1.385(5) ?
C36B F36B . 1.345(4) ?
C41B C46B . 1.389(5) ?
C41B C42B . 1.399(5) ?
C42B F42B . 1.348(4) ?
C42B C43B . 1.383(5) ?
C43B F43B . 1.343(4) ?
C43B C44B . 1.376(5) ?
C44B F44B . 1.337(4) ?
C44B C45B . 1.384(5) ?
C45B F45B . 1.343(4) ?
C45B C46B . 1.385(5) ?
C46B F46B . 1.365(4) ?
C51B C52B . 1.382(5) ?
C51B C56B . 1.392(4) ?
C52B F52B . 1.360(4) ?
C52B C53B . 1.392(5) ?
C53B F53B . 1.343(4) ?
C53B C54B . 1.380(5) ?
C54B F54B . 1.335(4) ?
C54B C55B . 1.375(5) ?
C55B F55B . 1.350(4) ?
C55B C56B . 1.380(4) ?
C56B F56B . 1.357(4) ?
C61B C62B . 1.392(5) ?
C61B C66B . 1.397(5) ?
C62B F62B . 1.354(4) ?
C62B C63B . 1.383(5) ?
C63B F63B . 1.336(4) ?
C63B C64B . 1.375(5) ?
C64B F64B . 1.338(4) ?
C64B C65B . 1.378(5) ?
C65B F65B . 1.349(4) ?
C65B C66B . 1.379(5) ?
C66B F66B . 1.360(4) ?
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
C2A B1A O1A C3A . . . . 15.3(5) ?
C31A B1A O1A C3A . . . . -165.6(3) ?
C11A P1A C1A C2A . . . . 141.9(2) ?
C3A P1A C1A C2A . . . . 7.7(3) ?
P1A C1A C2A B1A . . . . -25.6(4) ?
O1A B1A C2A C1A . . . . 18.3(5) ?
C31A B1A C2A C1A . . . . -160.7(3) ?
B1A O1A C3A B2A . . . . 94.3(3) ?
B1A O1A C3A P1A . . . . -32.8(4) ?
C41A B2A C3A O1A . . . . -55.8(3) ?
C61A B2A C3A O1A . . . . 179.3(2) ?
C51A B2A C3A O1A . . . . 63.8(3) ?
C41A B2A C3A P1A . . . . 70.7(3) ?
C61A B2A C3A P1A . . . . -54.1(3) ?
C51A B2A C3A P1A . . . . -169.7(2) ?
C11A P1A C3A O1A . . . . -121.1(2) ?
C1A P1A C3A O1A . . . . 18.7(3) ?
C11A P1A C3A B2A . . . . 115.8(2) ?
C1A P1A C3A B2A . . . . -104.4(2) ?
C1A P1A C11A C16A . . . . -94.7(3) ?
C3A P1A C11A C16A . . . . 38.9(3) ?
C1A P1A C11A C12A . . . . 107.4(3) ?
C3A P1A C11A C12A . . . . -119.0(2) ?
C16A C11A C12A C13A . . . . -13.1(5) ?
P1A C11A C12A C13A . . . . 145.2(3) ?
C16A C11A C12A C17A . . . . 163.2(3) ?
P1A C11A C12A C17A . . . . -38.5(4) ?
C11A C12A C13A C14A . . . . 2.9(5) ?
C17A C12A C13A C14A . . . . -173.8(3) ?
C12A C13A C14A C15A . . . . 6.4(5) ?
C12A C13A C14A C21A . . . . -175.1(3) ?
C13A C14A C15A C16A . . . . -5.9(5) ?
C21A C14A C15A C16A . . . . 175.6(3) ?
C14A C15A C16A C11A . . . . -3.9(5) ?
C14A C15A C16A C25A . . . . 170.5(3) ?
C12A C11A C16A C15A . . . . 13.6(5) ?
P1A C11A C16A C15A . . . . -143.4(3) ?
C12A C11A C16A C25A . . . . -160.1(3) ?
P1A C11A C16A C25A . . . . 42.9(4) ?
C13A C12A C17A C20A . . . . -72.8(4) ?
C11A C12A C17A C20A . . . . 110.8(4) ?
C13A C12A C17A C19A . . . . 161.7(3) ?
C11A C12A C17A C19A . . . . -14.7(5) ?
C13A C12A C17A C18A . . . . 45.0(4) ?
C11A C12A C17A C18A . . . . -131.4(3) ?
C13A C14A C21A C24A . . . . 117.6(4) ?
C15A C14A C21A C24A . . . . -64.0(4) ?
C13A C14A C21A C22A . . . . -123.3(4) ?
C15A C14A C21A C22A . . . . 55.2(4) ?
C13A C14A C21A C23A . . . . -2.3(5) ?
C15A C14A C21A C23A . . . . 176.2(3) ?
C15A C16A C25A C27A . . . . -170.1(3) ?
C11A C16A C25A C27A . . . . 3.7(5) ?
C15A C16A C25A C28A . . . . 65.8(4) ?
C11A C16A C25A C28A . . . . -120.5(4) ?
C15A C16A C25A C26A . . . . -52.7(4) ?
C11A C16A C25A C26A . . . . 121.0(3) ?
O1A B1A C31A C36A . . . . -8.7(5) ?
C2A B1A C31A C36A . . . . 170.4(3) ?
O1A B1A C31A C32A . . . . 168.9(3) ?
C2A B1A C31A C32A . . . . -12.0(5) ?
C36A C31A C32A F32A . . . . 179.3(3) ?
B1A C31A C32A F32A . . . . 1.5(5) ?
C36A C31A C32A C33A . . . . -1.4(5) ?
B1A C31A C32A C33A . . . . -179.2(3) ?
F32A C32A C33A F33A . . . . 1.8(5) ?
C31A C32A C33A F33A . . . . -177.5(3) ?
F32A C32A C33A C34A . . . . -179.4(3) ?
C31A C32A C33A C34A . . . . 1.2(5) ?
F33A C33A C34A F34A . . . . -0.4(5) ?
C32A C33A C34A F34A . . . . -179.2(3) ?
F33A C33A C34A C35A . . . . 178.2(3) ?
C32A C33A C34A C35A . . . . -0.6(5) ?
F34A C34A C35A F35A . . . . -1.0(5) ?
C33A C34A C35A F35A . . . . -179.7(3) ?
F34A C34A C35A C36A . . . . 178.9(3) ?
C33A C34A C35A C36A . . . . 0.2(5) ?
F35A C35A C36A F36A . . . . 0.4(5) ?
C34A C35A C36A F36A . . . . -179.5(3) ?
F35A C35A C36A C31A . . . . 179.4(3) ?
C34A C35A C36A C31A . . . . -0.5(5) ?
C32A C31A C36A F36A . . . . 180.0(3) ?
B1A C31A C36A F36A . . . . -2.2(5) ?
C32A C31A C36A C35A . . . . 1.0(5) ?
B1A C31A C36A C35A . . . . 178.8(3) ?
C61A B2A C41A C46A . . . . -146.7(3) ?
C51A B2A C41A C46A . . . . -29.5(4) ?
C3A B2A C41A C46A . . . . 88.5(3) ?
C61A B2A C41A C42A . . . . 36.1(4) ?
C51A B2A C41A C42A . . . . 153.3(3) ?
C3A B2A C41A C42A . . . . -88.7(4) ?
C46A C41A C42A F42A . . . . -176.7(3) ?
B2A C41A C42A F42A . . . . 0.8(5) ?
C46A C41A C42A C43A . . . . 3.0(5) ?
B2A C41A C42A C43A . . . . -179.6(3) ?
F42A C42A C43A F43A . . . . -2.7(4) ?
C41A C42A C43A F43A . . . . 177.6(3) ?
F42A C42A C43A C44A . . . . 178.4(3) ?
C41A C42A C43A C44A . . . . -1.3(5) ?
F43A C43A C44A F44A . . . . 0.1(5) ?
C42A C43A C44A F44A . . . . 179.0(3) ?
F43A C43A C44A C45A . . . . 179.7(3) ?
C42A C43A C44A C45A . . . . -1.4(5) ?
F44A C44A C45A F45A . . . . 1.3(5) ?
C43A C44A C45A F45A . . . . -178.3(3) ?
F44A C44A C45A C46A . . . . -178.3(3) ?
C43A C44A C45A C46A . . . . 2.0(5) ?
F45A C45A C46A F46A . . . . -0.8(4) ?
C44A C45A C46A F46A . . . . 178.9(3) ?
F45A C45A C46A C41A . . . . -179.7(3) ?
C44A C45A C46A C41A . . . . -0.1(5) ?
C42A C41A C46A F46A . . . . 178.8(3) ?
B2A C41A C46A F46A . . . . 1.3(5) ?
C42A C41A C46A C45A . . . . -2.3(5) ?
B2A C41A C46A C45A . . . . -179.8(3) ?
C41A B2A C51A C52A . . . . 128.1(3) ?
C61A B2A C51A C52A . . . . -109.3(4) ?
C3A B2A C51A C52A . . . . 11.9(4) ?
C41A B2A C51A C56A . . . . -53.4(4) ?
C61A B2A C51A C56A . . . . 69.2(3) ?
C3A B2A C51A C56A . . . . -169.6(3) ?
C56A C51A C52A F52A . . . . -177.2(3) ?
B2A C51A C52A F52A . . . . 1.3(5) ?
C56A C51A C52A C53A . . . . 2.2(5) ?
B2A C51A C52A C53A . . . . -179.2(3) ?
F52A C52A C53A F53A . . . . -2.1(4) ?
C51A C52A C53A F53A . . . . 178.4(3) ?
F52A C52A C53A C54A . . . . 177.0(3) ?
C51A C52A C53A C54A . . . . -2.5(5) ?
F53A C53A C54A F54A . . . . -0.7(5) ?
C52A C53A C54A F54A . . . . -179.8(3) ?
F53A C53A C54A C55A . . . . 179.2(3) ?
C52A C53A C54A C55A . . . . 0.1(5) ?
F54A C54A C55A F55A . . . . 0.9(5) ?
C53A C54A C55A F55A . . . . -179.0(3) ?
F54A C54A C55A C56A . . . . -177.9(3) ?
C53A C54A C55A C56A . . . . 2.2(5) ?
F55A C55A C56A F56A . . . . -2.6(4) ?
C54A C55A C56A F56A . . . . 176.3(3) ?
F55A C55A C56A C51A . . . . 178.7(3) ?
C54A C55A C56A C51A . . . . -2.4(5) ?
C52A C51A C56A F56A . . . . -178.4(3) ?
B2A C51A C56A F56A . . . . 2.8(4) ?
C52A C51A C56A C55A . . . . 0.3(5) ?
B2A C51A C56A C55A . . . . -178.5(3) ?
C41A B2A C61A C66A . . . . 26.7(4) ?
C51A B2A C61A C66A . . . . -94.4(4) ?
C3A B2A C61A C66A . . . . 147.4(3) ?
C41A B2A C61A C62A . . . . -160.3(3) ?
C51A B2A C61A C62A . . . . 78.5(3) ?
C3A B2A C61A C62A . . . . -39.6(4) ?
C66A C61A C62A F62A . . . . 178.4(3) ?
B2A C61A C62A F62A . . . . 4.5(4) ?
C66A C61A C62A C63A . . . . -1.7(5) ?
B2A C61A C62A C63A . . . . -175.5(3) ?
F62A C62A C63A F63A . . . . 0.7(4) ?
C61A C62A C63A F63A . . . . -179.3(3) ?
F62A C62A C63A C64A . . . . -179.0(3) ?
C61A C62A C63A C64A . . . . 1.0(5) ?
F63A C63A C64A F64A . . . . -1.5(5) ?
C62A C63A C64A F64A . . . . 178.3(3) ?
F63A C63A C64A C65A . . . . -179.6(3) ?
C62A C63A C64A C65A . . . . 0.1(5) ?
F64A C64A C65A F65A . . . . 0.9(5) ?
C63A C64A C65A F65A . . . . 179.0(3) ?
F64A C64A C65A C66A . . . . -178.5(3) ?
C63A C64A C65A C66A . . . . -0.3(5) ?
F65A C65A C66A F66A . . . . -1.0(4) ?
C64A C65A C66A F66A . . . . 178.4(3) ?
F65A C65A C66A C61A . . . . -179.8(3) ?
C64A C65A C66A C61A . . . . -0.5(5) ?
C62A C61A C66A F66A . . . . -177.4(3) ?
B2A C61A C66A F66A . . . . -3.9(5) ?
C62A C61A C66A C65A . . . . 1.4(5) ?
B2A C61A C66A C65A . . . . 174.9(3) ?
C3B O1B B1B C2B . . . . -14.7(5) ?
C3B O1B B1B C31B . . . . 166.1(3) ?
C11B P1B C1B C2B . . . . -155.5(2) ?
C3B P1B C1B C2B . . . . -21.5(3) ?
P1B C1B C2B B1B . . . . 40.7(4) ?
O1B B1B C2B C1B . . . . -27.3(5) ?
C31B B1B C2B C1B . . . . 151.9(3) ?
B1B O1B C3B B2B . . . . -95.1(4) ?
B1B O1B C3B P1B . . . . 32.8(4) ?
C61B B2B C3B O1B . . . . 179.9(2) ?
C51B B2B C3B O1B . . . . -65.2(3) ?
C41B B2B C3B O1B . . . . 54.5(3) ?
C61B B2B C3B P1B . . . . 53.2(3) ?
C51B B2B C3B P1B . . . . 168.1(2) ?
C41B B2B C3B P1B . . . . -72.2(3) ?
C11B P1B C3B O1B . . . . 125.8(2) ?
C1B P1B C3B O1B . . . . -12.3(3) ?
C11B P1B C3B B2B . . . . -110.4(2) ?
C1B P1B C3B B2B . . . . 111.5(2) ?
C1B P1B C11B C12B . . . . 91.8(3) ?
C3B P1B C11B C12B . . . . -40.7(3) ?
C1B P1B C11B C16B . . . . -106.6(3) ?
C3B P1B C11B C16B . . . . 120.9(2) ?
C16B C11B C12B C13B . . . . -11.8(5) ?
P1B C11B C12B C13B . . . . 149.2(3) ?
C16B C11B C12B C17B . . . . 164.2(3) ?
P1B C11B C12B C17B . . . . -34.8(5) ?
C11B C12B C13B C14B . . . . 4.0(5) ?
C17B C12B C13B C14B . . . . -172.6(3) ?
C12B C13B C14B C15B . . . . 4.3(5) ?
C12B C13B C14B C21B . . . . 179.7(3) ?
C13B C14B C15B C16B . . . . -5.1(5) ?
C21B C14B C15B C16B . . . . 179.7(3) ?
C14B C15B C16B C11B . . . . -2.6(5) ?
C14B C15B C16B C25B . . . . 174.5(3) ?
C12B C11B C16B C15B . . . . 11.1(5) ?
P1B C11B C16B C15B . . . . -151.1(3) ?
C12B C11B C16B C25B . . . . -165.5(3) ?
P1B C11B C16B C25B . . . . 32.4(4) ?
C13B C12B C17B C20B . . . . 169.4(3) ?
C11B C12B C17B C20B . . . . -6.7(5) ?
C13B C12B C17B C19B . . . . -66.4(4) ?
C11B C12B C17B C19B . . . . 117.4(4) ?
C13B C12B C17B C18B . . . . 51.5(4) ?
C11B C12B C17B C18B . . . . -124.6(4) ?
C15B C14B C21B C24B . . . . -126.5(4) ?
C13B C14B C21B C24B . . . . 58.4(4) ?
C15B C14B C21B C22B . . . . -5.0(5) ?
C13B C14B C21B C22B . . . . 179.9(3) ?
C15B C14B C21B C23B . . . . 115.6(4) ?
C13B C14B C21B C23B . . . . -59.6(4) ?
C15B C16B C25B C27B . . . . 77.6(4) ?
C11B C16B C25B C27B . . . . -105.7(4) ?
C15B C16B C25B C28B . . . . -156.8(3) ?
C11B C16B C25B C28B . . . . 19.9(5) ?
C15B C16B C25B C26B . . . . -39.6(4) ?
C11B C16B C25B C26B . . . . 137.0(3) ?
O1B B1B C31B C36B . . . . 10.2(5) ?
C2B B1B C31B C36B . . . . -169.1(3) ?
O1B B1B C31B C32B . . . . -167.7(3) ?
C2B B1B C31B C32B . . . . 13.0(5) ?
C36B C31B C32B F32B . . . . -178.9(3) ?
B1B C31B C32B F32B . . . . -0.8(5) ?
C36B C31B C32B C33B . . . . 1.0(5) ?
B1B C31B C32B C33B . . . . 179.1(3) ?
F32B C32B C33B F33B . . . . -2.6(5) ?
C31B C32B C33B F33B . . . . 177.4(3) ?
F32B C32B C33B C34B . . . . 179.2(3) ?
C31B C32B C33B C34B . . . . -0.7(6) ?
F33B C33B C34B F34B . . . . 0.6(5) ?
C32B C33B C34B F34B . . . . 178.8(3) ?
F33B C33B C34B C35B . . . . -178.2(3) ?
C32B C33B C34B C35B . . . . 0.0(6) ?
F34B C34B C35B F35B . . . . 0.8(6) ?
C33B C34B C35B F35B . . . . 179.6(4) ?
F34B C34B C35B C36B . . . . -178.5(3) ?
C33B C34B C35B C36B . . . . 0.3(6) ?
F35B C35B C36B F36B . . . . -0.5(6) ?
C34B C35B C36B F36B . . . . 178.7(3) ?
F35B C35B C36B C31B . . . . -179.2(4) ?
C34B C35B C36B C31B . . . . 0.0(6) ?
C32B C31B C36B F36B . . . . -179.3(3) ?
B1B C31B C36B F36B . . . . 2.7(5) ?
C32B C31B C36B C35B . . . . -0.7(5) ?
B1B C31B C36B C35B . . . . -178.7(3) ?
C61B B2B C41B C46B . . . . -35.4(4) ?
C51B B2B C41B C46B . . . . -152.9(3) ?
C3B B2B C41B C46B . . . . 88.3(4) ?
C61B B2B C41B C42B . . . . 148.1(3) ?
C51B B2B C41B C42B . . . . 30.6(4) ?
C3B B2B C41B C42B . . . . -88.2(3) ?
C46B C41B C42B F42B . . . . -178.9(3) ?
B2B C41B C42B F42B . . . . -2.0(5) ?
C46B C41B C42B C43B . . . . 1.2(5) ?
B2B C41B C42B C43B . . . . 178.1(3) ?
F42B C42B C43B F43B . . . . -0.4(5) ?
C41B C42B C43B F43B . . . . 179.5(3) ?
F42B C42B C43B C44B . . . . -180.0(3) ?
C41B C42B C43B C44B . . . . 0.0(5) ?
F43B C43B C44B F44B . . . . -0.7(5) ?
C42B C43B C44B F44B . . . . 178.8(3) ?
F43B C43B C44B C45B . . . . 179.8(3) ?
C42B C43B C44B C45B . . . . -0.7(5) ?
F44B C44B C45B F45B . . . . 0.2(5) ?
C43B C44B C45B F45B . . . . 179.8(3) ?
F44B C44B C45B C46B . . . . -179.4(3) ?
C43B C44B C45B C46B . . . . 0.2(5) ?
F45B C45B C46B F46B . . . . 2.5(5) ?
C44B C45B C46B F46B . . . . -177.9(3) ?
F45B C45B C46B C41B . . . . -178.5(3) ?
C44B C45B C46B C41B . . . . 1.1(5) ?
C42B C41B C46B F46B . . . . 177.2(3) ?
B2B C41B C46B F46B . . . . 0.5(5) ?
C42B C41B C46B C45B . . . . -1.7(5) ?
B2B C41B C46B C45B . . . . -178.5(3) ?
C61B B2B C51B C52B . . . . 105.2(4) ?
C41B B2B C51B C52B . . . . -130.9(3) ?
C3B B2B C51B C52B . . . . -14.8(4) ?
C61B B2B C51B C56B . . . . -71.4(3) ?
C41B B2B C51B C56B . . . . 52.5(4) ?
C3B B2B C51B C56B . . . . 168.6(3) ?
C56B C51B C52B F52B . . . . 179.4(3) ?
B2B C51B C52B F52B . . . . 2.7(5) ?
C56B C51B C52B C53B . . . . -0.6(5) ?
B2B C51B C52B C53B . . . . -177.4(3) ?
F52B C52B C53B F53B . . . . 0.3(4) ?
C51B C52B C53B F53B . . . . -179.7(3) ?
F52B C52B C53B C54B . . . . -178.4(3) ?
C51B C52B C53B C54B . . . . 1.6(5) ?
F53B C53B C54B F54B . . . . -0.7(5) ?
C52B C53B C54B F54B . . . . 178.1(3) ?
F53B C53B C54B C55B . . . . 179.7(3) ?
C52B C53B C54B C55B . . . . -1.5(5) ?
F54B C54B C55B F55B . . . . 0.9(5) ?
C53B C54B C55B F55B . . . . -179.5(3) ?
F54B C54B C55B C56B . . . . -179.0(3) ?
C53B C54B C55B C56B . . . . 0.5(5) ?
F55B C55B C56B F56B . . . . 1.4(4) ?
C54B C55B C56B F56B . . . . -178.7(3) ?
F55B C55B C56B C51B . . . . -179.5(3) ?
C54B C55B C56B C51B . . . . 0.5(5) ?
C52B C51B C56B F56B . . . . 178.6(3) ?
B2B C51B C56B F56B . . . . -4.2(4) ?
C52B C51B C56B C55B . . . . -0.5(5) ?
B2B C51B C56B C55B . . . . 176.7(3) ?
C51B B2B C61B C62B . . . . -76.9(3) ?
C41B B2B C61B C62B . . . . 161.6(3) ?
C3B B2B C61B C62B . . . . 41.5(4) ?
C51B B2B C61B C66B . . . . 95.4(4) ?
C41B B2B C61B C66B . . . . -26.1(4) ?
C3B B2B C61B C66B . . . . -146.1(3) ?
C66B C61B C62B F62B . . . . -176.7(3) ?
B2B C61B C62B F62B . . . . -3.4(4) ?
C66B C61B C62B C63B . . . . 3.1(5) ?
B2B C61B C62B C63B . . . . 176.5(3) ?
F62B C62B C63B F63B . . . . -1.0(5) ?
C61B C62B C63B F63B . . . . 179.2(3) ?
F62B C62B C63B C64B . . . . 178.0(3) ?
C61B C62B C63B C64B . . . . -1.8(5) ?
F63B C63B C64B F64B . . . . -0.9(5) ?
C62B C63B C64B F64B . . . . -179.9(3) ?
F63B C63B C64B C65B . . . . 178.7(3) ?
C62B C63B C64B C65B . . . . -0.4(5) ?
F64B C64B C65B F65B . . . . 0.6(5) ?
C63B C64B C65B F65B . . . . -178.9(3) ?
F64B C64B C65B C66B . . . . -179.6(3) ?
C63B C64B C65B C66B . . . . 0.8(5) ?
F65B C65B C66B F66B . . . . 2.2(4) ?
C64B C65B C66B F66B . . . . -177.6(3) ?
F65B C65B C66B C61B . . . . -179.5(3) ?
C64B C65B C66B C61B . . . . 0.8(5) ?
C62B C61B C66B F66B . . . . 175.7(3) ?
B2B C61B C66B F66B . . . . 2.8(5) ?
C62B C61B C66B C65B . . . . -2.6(5) ?
B2B C61B C66B C65B . . . . -175.5(3) ?
