#------------------------------------------------------------------------------
#$Date: 2020-03-04 01:50:40 +0200 (Wed, 04 Mar 2020) $
#$Revision: 248669 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/43/4134325.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_4134325
loop_
_publ_author_name
'Wang, Guocang'
'Walley, Jacob E.'
'Dickie, Diane A.'
'Pan, Sudip'
'Frenking, Gernot'
'Gilliard, Jr, Robert J'
_publ_section_title
;
 A Stable, Crystalline Beryllium Radical Cation.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b13777
_journal_year                    2020
_chemical_formula_sum            'C76 H82 B Be F24.04 N2'
_chemical_formula_weight         1499.96
_chemical_name_common            Be(I)BARF
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 99.5400(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.6387(7)
_cell_length_b                   15.7843(5)
_cell_length_c                   22.7926(8)
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      27.1122
_cell_measurement_theta_min      2.3812
_cell_volume                     7322.4(4)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service v2017.5.0.0'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_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 8.3333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            87889
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.58
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3109
_exptl_crystal_size_max          0.366
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.194
_refine_diff_density_max         0.865
_refine_diff_density_min         -0.580
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1025
_refine_ls_number_reflns         18176
_refine_ls_number_restraints     649
_refine_ls_restrained_S_all      1.304
_refine_ls_R_factor_all          0.1109
_refine_ls_R_factor_gt           0.0637
_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)+(0.0545P)²+9.3304P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1361
_refine_ls_wR_factor_ref         0.1596
_reflns_number_gt                11657
_reflns_number_total             18176
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b13777_si_002.cif
_cod_data_source_block           3
_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/ACS/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 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4134325
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
F F4 0.63113(7) 0.30204(9) 0.53498(6) 0.0295(3) Uani d . . . 1.0 . .
F F5 0.53351(7) 0.30338(9) 0.48654(7) 0.0313(3) Uani d . . . 1.0 . .
F F6 0.61598(8) 0.31763(9) 0.44012(6) 0.0316(4) Uani d . . . 1.0 . .
F F7 0.82424(8) 0.42993(15) 0.37594(9) 0.0601(6) Uani d . . . 1.0 . .
F F8 0.73706(10) 0.35618(11) 0.35441(9) 0.0550(5) Uani d . . . 1.0 . .
F F9 0.79207(13) 0.39077(17) 0.28576(9) 0.0918(10) Uani d . . . 1.0 . .
F F16 0.36726(10) 0.72616(12) 0.25378(9) 0.0636(6) Uani d . . . 1.0 . .
F F17 0.37033(12) 0.61242(14) 0.30212(9) 0.0753(8) Uani d . . . 1.0 . .
F F18 0.43507(10) 0.62934(19) 0.24191(10) 0.0860(9) Uani d . . . 1.0 . .
F F19 0.86149(7) 0.67260(10) 0.58855(7) 0.0328(4) Uani d . . . 1.0 . .
F F20 0.78007(7) 0.70806(11) 0.62995(6) 0.0360(4) Uani d . . . 1.0 . .
F F21 0.85249(8) 0.80111(10) 0.61606(7) 0.0382(4) Uani d . . . 1.0 . .
N N1 0.49845(9) 0.87504(12) 0.73477(8) 0.0168(4) Uani d . . . 1.0 . .
N N2 0.62687(9) 0.74235(12) 0.93781(8) 0.0161(4) Uani d . . . 1.0 . .
C C1 0.49894(10) 0.81899(14) 0.77826(9) 0.0159(4) Uani d . . . 1.0 . .
C C2 0.44428(11) 0.75405(15) 0.76088(10) 0.0190(5) Uani d . . . 1.0 . .
C C3 0.41207(13) 0.78065(18) 0.69732(11) 0.0294(6) Uani d . . . 1.0 . .
H H3A 0.41798 0.735321 0.668648 0.035 Uiso calc U . R 1.0 . .
H H3B 0.364374 0.789804 0.69588 0.035 Uiso calc U . R 1.0 . .
C C4 0.44459(11) 0.86290(15) 0.68068(10) 0.0213(5) Uani d . . . 1.0 . .
C C5 0.39719(14) 0.93724(19) 0.67185(13) 0.0379(7) Uani d . . . 1.0 . .
H H5A 0.375482 0.942869 0.70677 0.057 Uiso calc U . R 1.0 . .
H H5B 0.364066 0.927452 0.636414 0.057 Uiso calc U . R 1.0 . .
H H5C 0.421445 0.989334 0.666659 0.057 Uiso calc U . R 1.0 . .
C C6 0.47405(13) 0.85301(17) 0.62414(10) 0.0275(6) Uani d . . . 1.0 . .
H H6A 0.500909 0.902797 0.618952 0.041 Uiso calc U . R 1.0 . .
H H6B 0.43866 0.847782 0.589901 0.041 Uiso calc U . R 1.0 . .
H H6C 0.501569 0.802088 0.62714 0.041 Uiso calc U . R 1.0 . .
C C7 0.47773(12) 0.66655(15) 0.76081(11) 0.0232(5) Uani d . . . 1.0 . .
H H7A 0.50891 0.668282 0.73218 0.028 Uiso calc U . R 1.0 . .
H H7B 0.503651 0.656532 0.800794 0.028 Uiso calc U . R 1.0 . .
C C8 0.43120(15) 0.59126(18) 0.74491(13) 0.0363(7) Uani d . . . 1.0 . .
H H8A 0.403024 0.601934 0.706603 0.054 Uiso calc U . R 1.0 . .
H H8B 0.403847 0.58401 0.775829 0.054 Uiso calc U . R 1.0 . .
H H8C 0.456981 0.539716 0.742119 0.054 Uiso calc U . R 1.0 . .
C C9 0.39546(11) 0.75335(17) 0.80533(11) 0.0256(5) Uani d . . . 1.0 . .
H H9A 0.359742 0.712988 0.790567 0.031 Uiso calc U . R 1.0 . .
H H9B 0.418636 0.731285 0.843804 0.031 Uiso calc U . R 1.0 . .
C C10 0.36458(14) 0.8375(2) 0.81673(13) 0.0384(7) Uani d . . . 1.0 . .
H H10A 0.338538 0.85836 0.779669 0.058 Uiso calc U . R 1.0 . .
H H10B 0.39919 0.878505 0.831219 0.058 Uiso calc U . R 1.0 . .
H H10C 0.336019 0.830051 0.846673 0.058 Uiso calc U . R 1.0 . .
C C11 0.54985(10) 0.93924(14) 0.73877(9) 0.0164(4) Uani d . . . 1.0 . .
C C12 0.61041(11) 0.91846(14) 0.72065(10) 0.0179(5) Uani d . . . 1.0 . .
C C13 0.65956(11) 0.98028(15) 0.72798(10) 0.0205(5) Uani d . . . 1.0 . .
H H13 0.700241 0.968261 0.715423 0.025 Uiso calc U . R 1.0 . .
C C14 0.65078(12) 1.05828(15) 0.75291(10) 0.0216(5) Uani d . . . 1.0 . .
H H14 0.685331 1.098753 0.757954 0.026 Uiso calc U . R 1.0 . .
C C15 0.59144(12) 1.07721(15) 0.77050(10) 0.0210(5) Uani d . . . 1.0 . .
H H15 0.585716 1.130912 0.787754 0.025 Uiso calc U . R 1.0 . .
C C16 0.53983(11) 1.01912(14) 0.76343(10) 0.0181(5) Uani d . . . 1.0 . .
C C17 0.47548(11) 1.04663(15) 0.78273(11) 0.0221(5) Uani d . . . 1.0 . .
H H17 0.44258 1.00036 0.771879 0.027 Uiso calc U . R 1.0 . .
C C18 0.44867(14) 1.12723(17) 0.74932(14) 0.0362(7) Uani d . . . 1.0 . .
H H18A 0.477537 1.175148 0.762776 0.054 Uiso calc U . R 1.0 . .
H H18B 0.404361 1.138945 0.757402 0.054 Uiso calc U . R 1.0 . .
H H18C 0.447041 1.118966 0.706484 0.054 Uiso calc U . R 1.0 . .
C C19 0.48351(13) 1.06052(19) 0.85030(12) 0.0335(6) Uani d . . . 1.0 . .
H H19A 0.494665 1.006644 0.870868 0.05 Uiso calc U . R 1.0 . .
H H19B 0.442261 1.082144 0.860477 0.05 Uiso calc U . R 1.0 . .
H H19C 0.518711 1.101644 0.86262 0.05 Uiso calc U . R 1.0 . .
C C20 0.62623(12) 0.83369(15) 0.69434(10) 0.0211(5) Uani d . . . 1.0 . .
H H20 0.586708 0.796399 0.691949 0.025 Uiso calc U . R 1.0 . .
C C21 0.68419(12) 0.78926(16) 0.73352(11) 0.0265(5) Uani d . . . 1.0 . .
H H21A 0.723395 0.825098 0.736732 0.04 Uiso calc U . R 1.0 . .
H H21B 0.692739 0.73486 0.715543 0.04 Uiso calc U . R 1.0 . .
H H21C 0.673358 0.779533 0.773241 0.04 Uiso calc U . R 1.0 . .
C C22 0.64218(13) 0.84437(17) 0.63104(11) 0.0280(6) Uani d . . . 1.0 . .
H H22A 0.606297 0.874971 0.606343 0.042 Uiso calc U . R 1.0 . .
H H22B 0.647266 0.788451 0.613676 0.042 Uiso calc U . R 1.0 . .
H H22C 0.683105 0.876467 0.632853 0.042 Uiso calc U . R 1.0 . .
C C23 0.61429(10) 0.81016(14) 0.90285(9) 0.0152(4) Uani d . . . 1.0 . .
C C24 0.66323(10) 0.88009(14) 0.92506(9) 0.0162(4) Uani d . . . 1.0 . .
C C25 0.70220(11) 0.84490(15) 0.98394(10) 0.0199(5) Uani d . . . 1.0 . .
H H25A 0.749969 0.851556 0.984315 0.024 Uiso calc U . R 1.0 . .
H H25B 0.690356 0.876375 1.018208 0.024 Uiso calc U . R 1.0 . .
C C26 0.68502(11) 0.75080(15) 0.98843(10) 0.0209(5) Uani d . . . 1.0 . .
C C27 0.74199(13) 0.69367(17) 0.97857(13) 0.0336(6) Uani d . . . 1.0 . .
H H27A 0.727882 0.634335 0.977743 0.05 Uiso calc U . R 1.0 . .
H H27B 0.779012 0.701909 1.011017 0.05 Uiso calc U . R 1.0 . .
H H27C 0.755633 0.708108 0.940608 0.05 Uiso calc U . R 1.0 . .
C C28 0.66532(14) 0.7273(2) 1.04781(11) 0.0388(7) Uani d . . . 1.0 . .
H H28A 0.632249 0.76738 1.057134 0.058 Uiso calc U . R 1.0 . .
H H28B 0.704056 0.729378 1.079118 0.058 Uiso calc U . R 1.0 . .
H H28C 0.646986 0.669849 1.04539 0.058 Uiso calc U . R 1.0 . .
C C29 0.62867(12) 0.96421(15) 0.93505(11) 0.0220(5) Uani d . . . 1.0 . .
H H29A 0.662598 1.005677 0.952152 0.026 Uiso calc U . R 1.0 . .
H H29B 0.607655 0.986244 0.895823 0.026 Uiso calc U . R 1.0 . .
C C30 0.57667(13) 0.96001(17) 0.97545(12) 0.0286(6) Uani d . . . 1.0 . .
H H30A 0.541208 0.921872 0.957946 0.043 Uiso calc U . R 1.0 . .
H H30B 0.558769 1.016784 0.979654 0.043 Uiso calc U . R 1.0 . .
H H30C 0.596652 0.938685 1.014671 0.043 Uiso calc U . R 1.0 . .
C C31 0.70764(11) 0.89392(15) 0.87744(10) 0.0200(5) Uani d . . . 1.0 . .
H H31A 0.733449 0.841647 0.874616 0.024 Uiso calc U . R 1.0 . .
H H31B 0.679148 0.902389 0.838458 0.024 Uiso calc U . R 1.0 . .
C C32 0.75519(12) 0.96850(17) 0.88864(12) 0.0275(6) Uani d . . . 1.0 . .
H H32A 0.786212 0.966182 0.860453 0.041 Uiso calc U . R 1.0 . .
H H32B 0.779402 0.965462 0.929378 0.041 Uiso calc U . R 1.0 . .
H H32C 0.730473 1.02173 0.883275 0.041 Uiso calc U . R 1.0 . .
C C33 0.58501(11) 0.66792(14) 0.92889(9) 0.0175(4) Uani d . . . 1.0 . .
C C34 0.60117(12) 0.59922(15) 0.89429(10) 0.0203(5) Uani d . . . 1.0 . .
C C35 0.55794(13) 0.53067(16) 0.88628(11) 0.0262(5) Uani d . . . 1.0 . .
H H35 0.56828 0.483126 0.864003 0.031 Uiso calc U . R 1.0 . .
C C36 0.50048(13) 0.53014(16) 0.90993(11) 0.0286(6) Uani d . . . 1.0 . .
H H36 0.471451 0.48313 0.90325 0.034 Uiso calc U . R 1.0 . .
C C37 0.48535(12) 0.59824(16) 0.94333(11) 0.0255(5) Uani d . . . 1.0 . .
H H37 0.44572 0.597256 0.959391 0.031 Uiso calc U . R 1.0 . .
C C38 0.52670(11) 0.66824(15) 0.95405(10) 0.0197(5) Uani d . . . 1.0 . .
C C39 0.50740(12) 0.73951(15) 0.99294(10) 0.0220(5) Uani d . . . 1.0 . .
H H39 0.54396 0.781831 0.998727 0.026 Uiso calc U . R 1.0 . .
C C40 0.44492(13) 0.78522(17) 0.96367(12) 0.0299(6) Uani d . . . 1.0 . .
H H40A 0.452825 0.812675 0.92694 0.045 Uiso calc U . R 1.0 . .
H H40B 0.432842 0.828131 0.991 0.045 Uiso calc U . R 1.0 . .
H H40C 0.409103 0.74413 0.954323 0.045 Uiso calc U . R 1.0 . .
C C41 0.49884(14) 0.70637(17) 1.05464(11) 0.0299(6) Uani d . . . 1.0 . .
H H41A 0.461447 0.667314 1.050477 0.045 Uiso calc U . R 1.0 . .
H H41B 0.490811 0.754111 1.079969 0.045 Uiso calc U . R 1.0 . .
H H41C 0.538823 0.676549 1.072802 0.045 Uiso calc U . R 1.0 . .
C C42 0.66193(12) 0.59610(16) 0.86430(10) 0.0232(5) Uani d . . . 1.0 . .
H H42 0.687487 0.649485 0.874265 0.028 Uiso calc U . R 1.0 . .
C C43 0.64382(14) 0.59007(18) 0.79652(11) 0.0298(6) Uani d . . . 1.0 . .
H H43A 0.616562 0.539764 0.785919 0.045 Uiso calc U . R 1.0 . .
H H43B 0.68399 0.58577 0.779027 0.045 Uiso calc U . R 1.0 . .
H H43C 0.619323 0.640821 0.781229 0.045 Uiso calc U . R 1.0 . .
C C44 0.70644(14) 0.52060(18) 0.88702(12) 0.0339(6) Uani d . . . 1.0 . .
H H44A 0.713279 0.519388 0.930596 0.051 Uiso calc U . R 1.0 . .
H H44B 0.748894 0.526661 0.873547 0.051 Uiso calc U . R 1.0 . .
H H44C 0.685444 0.467724 0.871356 0.051 Uiso calc U . R 1.0 . .
C C45 0.61390(10) 0.57731(14) 0.46557(9) 0.0153(4) Uani d . . . 1.0 . .
C C46 0.60804(10) 0.49027(14) 0.45546(9) 0.0158(4) Uani d . . . 1.0 . .
H H46 0.615907 0.468341 0.418461 0.019 Uiso calc U . R 1.0 . .
C C47 0.59101(10) 0.43421(14) 0.49786(9) 0.0163(4) Uani d . . . 1.0 . .
C C48 0.57678(10) 0.46370(14) 0.55166(9) 0.0164(4) Uani d . . . 1.0 . .
H H48 0.564591 0.42577 0.580303 0.02 Uiso calc U . R 1.0 . .
C C49 0.58087(10) 0.55004(14) 0.56236(9) 0.0151(4) Uani d . . . 1.0 . .
C C50 0.59902(10) 0.60540(14) 0.52051(9) 0.0155(4) Uani d . . . 1.0 . .
H H50 0.601484 0.664269 0.52925 0.019 Uiso calc U . R 1.0 . .
C C51 0.57068(11) 0.58279(15) 0.62159(10) 0.0195(5) Uani d . . D 1.0 . .
C C52 0.59231(11) 0.34032(15) 0.48913(10) 0.0200(5) Uani d . . . 1.0 . .
C C53 0.66356(11) 0.60524(15) 0.36262(9) 0.0180(5) Uani d . . . 1.0 . .
C C54 0.65108(12) 0.63881(15) 0.30451(9) 0.0203(5) Uani d . . . 1.0 . .
H H54 0.623427 0.687039 0.296886 0.024 Uiso calc U . R 1.0 . .
C C55 0.67791(12) 0.60369(15) 0.25801(10) 0.0223(5) Uani d . . . 1.0 . .
C C56 0.71700(11) 0.53233(16) 0.26621(10) 0.0216(5) Uani d . . . 1.0 . .
H H56 0.733603 0.50703 0.233906 0.026 Uiso calc U . R 1.0 . .
C C57 0.73121(11) 0.49886(17) 0.32289(10) 0.0242(5) Uani d . . . 1.0 . .
C C58 0.70644(11) 0.53602(16) 0.37010(10) 0.0219(5) Uani d . . . 1.0 . .
H H58 0.719211 0.51339 0.408918 0.026 Uiso calc U . R 1.0 . .
C C59 0.77092(14) 0.4190(2) 0.33409(12) 0.0395(7) Uani d . . . 1.0 . .
C C60 0.66547(16) 0.64177(17) 0.19766(11) 0.0361(7) Uani d . . D 1.0 . .
C C61 0.56561(11) 0.69999(14) 0.39469(9) 0.0190(5) Uani d . . . 1.0 . .
C C62 0.51698(11) 0.66722(15) 0.34953(10) 0.0205(5) Uani d . . . 1.0 . .
H H62 0.525236 0.615332 0.330973 0.025 Uiso calc U . R 1.0 . .
C C63 0.45753(12) 0.70811(16) 0.33128(10) 0.0236(5) Uani d . . . 1.0 . .
C C64 0.44253(12) 0.78265(17) 0.35818(11) 0.0261(5) Uani d . . . 1.0 . .
H H64 0.4016 0.810277 0.346087 0.031 Uiso calc U . R 1.0 . .
C C65 0.48923(13) 0.81591(16) 0.40350(11) 0.0259(5) Uani d . . . 1.0 . .
C C66 0.54925(12) 0.77574(15) 0.42070(10) 0.0217(5) Uani d . . . 1.0 . .
H H66 0.580362 0.800563 0.451256 0.026 Uiso calc U . R 1.0 . .
C C67 0.47391(14) 0.89482(18) 0.43388(12) 0.0351(6) Uani d . . D 1.0 . .
C C68 0.40796(13) 0.67043(18) 0.28281(12) 0.0304(6) Uani d . . . 1.0 . .
C C69 0.69138(11) 0.71236(14) 0.45042(9) 0.0165(4) Uani d . . . 1.0 . .
C C70 0.70603(11) 0.78654(15) 0.42086(10) 0.0216(5) Uani d . . . 1.0 . .
H H70 0.681611 0.798606 0.382669 0.026 Uiso calc U . R 1.0 . .
C C71 0.75474(12) 0.84256(15) 0.44541(10) 0.0209(5) Uani d . . . 1.0 . .
C C72 0.79145(11) 0.82784(15) 0.50164(10) 0.0208(5) Uani d . . . 1.0 . .
H H72 0.824276 0.866714 0.518951 0.025 Uiso calc U . R 1.0 . .
C C73 0.77859(11) 0.75489(15) 0.53141(10) 0.0180(5) Uani d . . . 1.0 . .
C C74 0.73014(11) 0.69815(15) 0.50600(9) 0.0175(4) Uani d . . . 1.0 . .
H H74 0.723199 0.648033 0.527186 0.021 Uiso calc U . R 1.0 . .
C C75 0.81773(11) 0.73476(16) 0.59128(10) 0.0221(5) Uani d . . . 1.0 . .
C C76 0.76939(13) 0.91905(17) 0.41154(12) 0.0327(6) Uani d . . D 1.0 . .
B B1 0.63373(13) 0.64781(17) 0.41816(11) 0.0174(5) Uani d . . . 1.0 . .
Be Be1 0.55569(15) 0.8158(2) 0.84140(13) 0.0193(6) Uani d . . . 1.0 . .
F F1 0.62866(12) 0.5899(3) 0.65935(11) 0.0465(11) Uani d . P D 0.772(8) A 1
F F2 0.5330(2) 0.5331(2) 0.64921(14) 0.0463(12) Uani d . P D 0.772(8) A 1
F F3 0.5451(2) 0.6606(2) 0.61978(11) 0.0456(12) Uani d . P D 0.772(8) A 1
F F10 0.72577(15) 0.6702(3) 0.18243(14) 0.0677(13) Uani d . P D 0.703(7) B 1
F F11 0.6315(2) 0.7103(2) 0.19284(17) 0.0539(11) Uani d . P D 0.703(7) B 1
F F12 0.64396(18) 0.5887(2) 0.15429(12) 0.0338(11) Uani d . P D 0.703(7) B 1
F F13 0.4491(5) 0.8842(4) 0.4829(2) 0.074(2) Uani d . P D 0.521(5) C 1
F F14 0.5307(2) 0.9470(3) 0.4492(3) 0.0559(13) Uani d . P D 0.521(5) C 1
F F15 0.4373(11) 0.9517(14) 0.4014(8) 0.060(3) Uani d . P D 0.521(5) C 1
F F22 0.7713(3) 0.9904(3) 0.4407(2) 0.0353(6) Uani d . P D 0.359(3) D 1
F F23 0.7239(3) 0.9287(5) 0.3590(3) 0.0353(6) Uani d . P D 0.359(3) D 1
F F24 0.8284(3) 0.9148(3) 0.3920(3) 0.0353(6) Uani d . P D 0.359(3) D 1
F F1A 0.6165(7) 0.6331(12) 0.6474(6) 0.0465(11) Uani d . P D 0.160(6) A 2
F F2A 0.5646(10) 0.5240(9) 0.6598(6) 0.0463(12) Uani d . P D 0.160(6) A 2
F F3A 0.5160(8) 0.6285(11) 0.6179(6) 0.0456(12) Uani d . P D 0.160(6) A 2
F F10A 0.6781(7) 0.7185(8) 0.1951(6) 0.0677(13) Uani d . P D 0.172(3) B 2
F F11A 0.5908(5) 0.6519(7) 0.1856(4) 0.0539(11) Uani d . P D 0.172(3) B 2
F F12A 0.6702(8) 0.5935(10) 0.1539(6) 0.0338(11) Uani d . P D 0.172(3) B 2
F F13A 0.4186(5) 0.8833(7) 0.4599(4) 0.074(2) Uani d . P D 0.353(5) C 2
F F14A 0.5178(4) 0.9166(5) 0.4802(4) 0.0559(13) Uani d . P D 0.353(5) C 2
F F15A 0.4505(18) 0.954(2) 0.3950(13) 0.060(3) Uani d . P D 0.353(5) C 2
F F22A 0.7320(4) 0.9892(4) 0.4351(3) 0.0353(6) Uani d . P D 0.251(3) D 2
F F23A 0.7410(4) 0.9266(6) 0.3564(3) 0.0353(6) Uani d . P D 0.251(3) D 2
F F24A 0.8270(3) 0.9500(4) 0.4241(3) 0.0353(6) Uani d . P D 0.251(3) D 2
F F1B 0.5840(14) 0.6642(10) 0.6305(10) 0.0465(11) Uani d . P D 0.081(4) A 3
F F2B 0.6109(11) 0.5455(15) 0.6654(7) 0.0463(12) Uani d . P D 0.081(4) A 3
F F3B 0.5091(7) 0.5731(17) 0.6309(10) 0.0456(12) Uani d . P D 0.081(4) A 3
F F10B 0.7129(8) 0.6235(15) 0.1666(8) 0.0677(13) Uani d . P D 0.121(5) B 3
F F11B 0.6474(14) 0.7210(8) 0.1855(12) 0.0539(11) Uani d . P D 0.121(5) B 3
F F12B 0.6130(8) 0.6006(10) 0.1660(7) 0.0338(11) Uani d . P D 0.121(5) B 3
F F13B 0.4074(6) 0.8992(9) 0.4292(7) 0.074(2) Uani d . P D 0.142(3) C 3
F F14B 0.4915(11) 0.8858(11) 0.4912(6) 0.0559(13) Uani d . P D 0.142(3) C 3
F F15B 0.4970(10) 0.9579(7) 0.4111(7) 0.060(3) Uani d . P D 0.142(3) C 3
F F22B 0.7221(3) 0.9524(3) 0.3775(2) 0.0353(6) Uani d . P D 0.375(4) D 3
F F23B 0.8137(3) 0.8950(3) 0.3724(2) 0.0353(6) Uani d . P D 0.375(4) D 3
F F24B 0.8091(3) 0.9763(3) 0.4460(2) 0.0353(6) Uani d . P D 0.375(4) D 3
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'
Be Be 0.0005 0.0002 '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'
N N 0.0061 0.0033 '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
C1 N1 C11 . . 120.05(18) ?
C1 N1 C4 . . 115.67(18) ?
C11 N1 C4 . . 124.15(18) ?
C23 N2 C33 . . 120.87(18) ?
C23 N2 C26 . . 115.60(18) ?
C33 N2 C26 . . 123.46(17) ?
N1 C1 C2 . . 109.86(18) ?
N1 C1 Be1 . . 124.8(2) ?
C2 C1 Be1 . . 125.15(19) ?
C1 C2 C9 . . 111.67(19) ?
C1 C2 C7 . . 106.82(18) ?
C9 C2 C7 . . 109.57(19) ?
C1 C2 C3 . . 104.18(18) ?
C9 C2 C3 . . 113.0(2) ?
C7 C2 C3 . . 111.4(2) ?
C4 C3 C2 . . 108.80(19) ?
C4 C3 H3A . . 109.9 ?
C2 C3 H3A . . 109.9 ?
C4 C3 H3B . . 109.9 ?
C2 C3 H3B . . 109.9 ?
H3A C3 H3B . . 108.3 ?
C5 C4 C6 . . 107.8(2) ?
C5 C4 N1 . . 112.09(19) ?
C6 C4 N1 . . 110.90(19) ?
C5 C4 C3 . . 112.8(2) ?
C6 C4 C3 . . 112.0(2) ?
N1 C4 C3 . . 101.29(17) ?
C4 C5 H5A . . 109.5 ?
C4 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
C4 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
C4 C6 H6A . . 109.5 ?
C4 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C4 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
C8 C7 C2 . . 115.5(2) ?
C8 C7 H7A . . 108.4 ?
C2 C7 H7A . . 108.4 ?
C8 C7 H7B . . 108.4 ?
C2 C7 H7B . . 108.4 ?
H7A C7 H7B . . 107.5 ?
C7 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C7 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C10 C9 C2 . . 116.5(2) ?
C10 C9 H9A . . 108.2 ?
C2 C9 H9A . . 108.2 ?
C10 C9 H9B . . 108.2 ?
C2 C9 H9B . . 108.2 ?
H9A C9 H9B . . 107.3 ?
C9 C10 H10A . . 109.5 ?
C9 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C9 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C16 C11 C12 . . 121.2(2) ?
C16 C11 N1 . . 119.53(19) ?
C12 C11 N1 . . 119.21(19) ?
C13 C12 C11 . . 117.5(2) ?
C13 C12 C20 . . 117.5(2) ?
C11 C12 C20 . . 125.1(2) ?
C14 C13 C12 . . 122.0(2) ?
C14 C13 H13 . . 119.0 ?
C12 C13 H13 . . 119.0 ?
C13 C14 C15 . . 119.7(2) ?
C13 C14 H14 . . 120.2 ?
C15 C14 H14 . . 120.2 ?
C14 C15 C16 . . 121.4(2) ?
C14 C15 H15 . . 119.3 ?
C16 C15 H15 . . 119.3 ?
C15 C16 C11 . . 118.3(2) ?
C15 C16 C17 . . 117.6(2) ?
C11 C16 C17 . . 124.1(2) ?
C16 C17 C19 . . 112.0(2) ?
C16 C17 C18 . . 110.5(2) ?
C19 C17 C18 . . 110.4(2) ?
C16 C17 H17 . . 107.9 ?
C19 C17 H17 . . 107.9 ?
C18 C17 H17 . . 107.9 ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C17 C19 H19A . . 109.5 ?
C17 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C17 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C12 C20 C21 . . 111.63(19) ?
C12 C20 C22 . . 111.43(19) ?
C21 C20 C22 . . 109.1(2) ?
C12 C20 H20 . . 108.2 ?
C21 C20 H20 . . 108.2 ?
C22 C20 H20 . . 108.2 ?
C20 C21 H21A . . 109.5 ?
C20 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C20 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C20 C22 H22A . . 109.5 ?
C20 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C20 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
N2 C23 C24 . . 109.27(18) ?
N2 C23 Be1 . . 125.3(2) ?
C24 C23 Be1 . . 125.40(19) ?
C23 C24 C29 . . 112.04(18) ?
C23 C24 C31 . . 107.82(17) ?
C29 C24 C31 . . 108.93(18) ?
C23 C24 C25 . . 104.38(18) ?
C29 C24 C25 . . 111.55(18) ?
C31 C24 C25 . . 112.04(18) ?
C26 C25 C24 . . 108.20(17) ?
C26 C25 H25A . . 110.1 ?
C24 C25 H25A . . 110.1 ?
C26 C25 H25B . . 110.1 ?
C24 C25 H25B . . 110.1 ?
H25A C25 H25B . . 108.4 ?
C28 C26 N2 . . 111.00(19) ?
C28 C26 C27 . . 108.2(2) ?
N2 C26 C27 . . 111.41(19) ?
C28 C26 C25 . . 113.2(2) ?
N2 C26 C25 . . 101.28(17) ?
C27 C26 C25 . . 111.7(2) ?
C26 C27 H27A . . 109.5 ?
C26 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C26 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C26 C28 H28A . . 109.5 ?
C26 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C26 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C30 C29 C24 . . 116.1(2) ?
C30 C29 H29A . . 108.3 ?
C24 C29 H29A . . 108.3 ?
C30 C29 H29B . . 108.3 ?
C24 C29 H29B . . 108.3 ?
H29A C29 H29B . . 107.4 ?
C29 C30 H30A . . 109.5 ?
C29 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C29 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
C32 C31 C24 . . 115.50(19) ?
C32 C31 H31A . . 108.4 ?
C24 C31 H31A . . 108.4 ?
C32 C31 H31B . . 108.4 ?
C24 C31 H31B . . 108.4 ?
H31A C31 H31B . . 107.5 ?
C31 C32 H32A . . 109.5 ?
C31 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
C31 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
C34 C33 C38 . . 121.6(2) ?
C34 C33 N2 . . 120.6(2) ?
C38 C33 N2 . . 117.8(2) ?
C35 C34 C33 . . 117.6(2) ?
C35 C34 C42 . . 118.2(2) ?
C33 C34 C42 . . 124.2(2) ?
C36 C35 C34 . . 121.7(2) ?
C36 C35 H35 . . 119.2 ?
C34 C35 H35 . . 119.2 ?
C35 C36 C37 . . 119.8(2) ?
C35 C36 H36 . . 120.1 ?
C37 C36 H36 . . 120.1 ?
C36 C37 C38 . . 121.7(2) ?
C36 C37 H37 . . 119.1 ?
C38 C37 H37 . . 119.1 ?
C37 C38 C33 . . 117.6(2) ?
C37 C38 C39 . . 118.4(2) ?
C33 C38 C39 . . 124.0(2) ?
C38 C39 C40 . . 112.1(2) ?
C38 C39 C41 . . 111.2(2) ?
C40 C39 C41 . . 110.1(2) ?
C38 C39 H39 . . 107.8 ?
C40 C39 H39 . . 107.8 ?
C41 C39 H39 . . 107.8 ?
C39 C40 H40A . . 109.5 ?
C39 C40 H40B . . 109.5 ?
H40A C40 H40B . . 109.5 ?
C39 C40 H40C . . 109.5 ?
H40A C40 H40C . . 109.5 ?
H40B C40 H40C . . 109.5 ?
C39 C41 H41A . . 109.5 ?
C39 C41 H41B . . 109.5 ?
H41A C41 H41B . . 109.5 ?
C39 C41 H41C . . 109.5 ?
H41A C41 H41C . . 109.5 ?
H41B C41 H41C . . 109.5 ?
C34 C42 C43 . . 111.9(2) ?
C34 C42 C44 . . 111.3(2) ?
C43 C42 C44 . . 108.9(2) ?
C34 C42 H42 . . 108.2 ?
C43 C42 H42 . . 108.2 ?
C44 C42 H42 . . 108.2 ?
C42 C43 H43A . . 109.5 ?
C42 C43 H43B . . 109.5 ?
H43A C43 H43B . . 109.5 ?
C42 C43 H43C . . 109.5 ?
H43A C43 H43C . . 109.5 ?
H43B C43 H43C . . 109.5 ?
C42 C44 H44A . . 109.5 ?
C42 C44 H44B . . 109.5 ?
H44A C44 H44B . . 109.5 ?
C42 C44 H44C . . 109.5 ?
H44A C44 H44C . . 109.5 ?
H44B C44 H44C . . 109.5 ?
C46 C45 C50 . . 115.5(2) ?
C46 C45 B1 . . 125.48(19) ?
C50 C45 B1 . . 118.96(19) ?
C45 C46 C47 . . 122.3(2) ?
C45 C46 H46 . . 118.9 ?
C47 C46 H46 . . 118.9 ?
C48 C47 C46 . . 120.9(2) ?
C48 C47 C52 . . 117.4(2) ?
C46 C47 C52 . . 121.5(2) ?
C49 C48 C47 . . 118.0(2) ?
C49 C48 H48 . . 121.0 ?
C47 C48 H48 . . 121.0 ?
C48 C49 C50 . . 120.9(2) ?
C48 C49 C51 . . 119.12(19) ?
C50 C49 C51 . . 119.8(2) ?
C49 C50 C45 . . 122.4(2) ?
C49 C50 H50 . . 118.8 ?
C45 C50 H50 . . 118.8 ?
F2A C51 F1A . . 106.1(10) ?
F1B C51 F2B . . 103.2(14) ?
F2A C51 F3A . . 104.8(9) ?
F1A C51 F3A . . 104.0(9) ?
F1B C51 F3B . . 105.5(14) ?
F2B C51 F3B . . 109.0(14) ?
F2 C51 F3 . . 107.3(2) ?
F2 C51 F1 . . 105.7(2) ?
F3 C51 F1 . . 104.2(2) ?
F2A C51 C49 . . 113.9(7) ?
F1A C51 C49 . . 114.9(6) ?
F1B C51 C49 . . 114.7(10) ?
F2B C51 C49 . . 111.3(9) ?
F3A C51 C49 . . 112.1(6) ?
F3B C51 C49 . . 112.7(9) ?
F2 C51 C49 . . 113.8(2) ?
F3 C51 C49 . . 113.9(2) ?
F1 C51 C49 . . 111.1(2) ?
F5 C52 F6 . . 107.45(18) ?
F5 C52 F4 . . 104.86(18) ?
F6 C52 F4 . . 105.91(18) ?
F5 C52 C47 . . 113.65(19) ?
F6 C52 C47 . . 113.12(19) ?
F4 C52 C47 . . 111.22(18) ?
C58 C53 C54 . . 114.9(2) ?
C58 C53 B1 . . 122.46(19) ?
C54 C53 B1 . . 122.5(2) ?
C55 C54 C53 . . 122.2(2) ?
C55 C54 H54 . . 118.9 ?
C53 C54 H54 . . 118.9 ?
C56 C55 C54 . . 121.4(2) ?
C56 C55 C60 . . 117.6(2) ?
C54 C55 C60 . . 121.0(2) ?
C55 C56 C57 . . 117.9(2) ?
C55 C56 H56 . . 121.1 ?
C57 C56 H56 . . 121.1 ?
C56 C57 C58 . . 120.8(2) ?
C56 C57 C59 . . 120.3(2) ?
C58 C57 C59 . . 118.8(2) ?
C57 C58 C53 . . 122.7(2) ?
C57 C58 H58 . . 118.7 ?
C53 C58 H58 . . 118.7 ?
F9 C59 F8 . . 107.5(3) ?
F9 C59 F7 . . 106.8(2) ?
F8 C59 F7 . . 105.2(2) ?
F9 C59 C57 . . 112.7(2) ?
F8 C59 C57 . . 112.3(2) ?
F7 C59 C57 . . 111.9(3) ?
F10A C60 F12A . . 120.2(11) ?
F11 C60 F12 . . 111.2(3) ?
F11B C60 F10B . . 107.5(11) ?
F11B C60 F12B . . 99.7(11) ?
F10B C60 F12B . . 101.8(9) ?
F11 C60 F10 . . 101.6(3) ?
F12 C60 F10 . . 102.6(3) ?
F10A C60 C55 . . 115.6(6) ?
F12A C60 C55 . . 117.5(9) ?
F11 C60 C55 . . 115.4(3) ?
F12 C60 C55 . . 115.0(3) ?
F11B C60 C55 . . 125.3(12) ?
F10B C60 C55 . . 112.1(8) ?
F12B C60 C55 . . 107.4(7) ?
F10 C60 C55 . . 109.3(2) ?
F10A C60 F11A . . 95.9(8) ?
F12A C60 F11A . . 97.4(8) ?
C55 C60 F11A . . 102.9(4) ?
C66 C61 C62 . . 115.4(2) ?
C66 C61 B1 . . 123.0(2) ?
C62 C61 B1 . . 121.4(2) ?
C63 C62 C61 . . 122.3(2) ?
C63 C62 H62 . . 118.8 ?
C61 C62 H62 . . 118.8 ?
C64 C63 C62 . . 120.9(2) ?
C64 C63 C68 . . 119.2(2) ?
C62 C63 C68 . . 119.9(2) ?
C63 C64 C65 . . 118.0(2) ?
C63 C64 H64 . . 121.0 ?
C65 C64 H64 . . 121.0 ?
C66 C65 C64 . . 120.8(2) ?
C66 C65 C67 . . 120.0(2) ?
C64 C65 C67 . . 119.2(2) ?
C65 C66 C61 . . 122.4(2) ?
C65 C66 H66 . . 118.8 ?
C61 C66 H66 . . 118.8 ?
F15B C67 F14B . . 116.2(12) ?
F13 C67 F15 . . 107.3(8) ?
F14A C67 F15A . . 118.(2) ?
F15B C67 F13B . . 112.1(10) ?
F14B C67 F13B . . 101.1(11) ?
F14A C67 F13A . . 101.4(5) ?
F15A C67 F13A . . 98.3(14) ?
F13 C67 F14 . . 106.6(5) ?
F15 C67 F14 . . 96.6(13) ?
F15B C67 C65 . . 110.3(7) ?
F14B C67 C65 . . 109.3(7) ?
F13 C67 C65 . . 115.6(4) ?
F14A C67 C65 . . 114.9(3) ?
F15 C67 C65 . . 117.1(12) ?
F15A C67 C65 . . 111.3(16) ?
F13B C67 C65 . . 107.2(6) ?
F13A C67 C65 . . 110.1(5) ?
F14 C67 C65 . . 111.6(3) ?
F16 C68 F17 . . 105.6(2) ?
F16 C68 F18 . . 106.3(2) ?
F17 C68 F18 . . 103.5(3) ?
F16 C68 C63 . . 114.0(2) ?
F17 C68 C63 . . 113.3(2) ?
F18 C68 C63 . . 113.2(2) ?
C74 C69 C70 . . 115.5(2) ?
C74 C69 B1 . . 124.6(2) ?
C70 C69 B1 . . 119.87(19) ?
C71 C70 C69 . . 122.4(2) ?
C71 C70 H70 . . 118.8 ?
C69 C70 H70 . . 118.8 ?
C70 C71 C72 . . 120.8(2) ?
C70 C71 C76 . . 120.2(2) ?
C72 C71 C76 . . 119.0(2) ?
C73 C72 C71 . . 118.0(2) ?
C73 C72 H72 . . 121.0 ?
C71 C72 H72 . . 121.0 ?
C72 C73 C74 . . 120.9(2) ?
C72 C73 C75 . . 120.3(2) ?
C74 C73 C75 . . 118.9(2) ?
C73 C74 C69 . . 122.4(2) ?
C73 C74 H74 . . 118.8 ?
C69 C74 H74 . . 118.8 ?
F20 C75 F21 . . 107.32(19) ?
F20 C75 F19 . . 105.64(19) ?
F21 C75 F19 . . 105.87(19) ?
F20 C75 C73 . . 112.49(19) ?
F21 C75 C73 . . 112.8(2) ?
F19 C75 C73 . . 112.19(19) ?
F24A C76 F23A . . 115.8(5) ?
F22 C76 F24 . . 104.8(4) ?
F22B C76 F24B . . 113.9(4) ?
F22 C76 F23 . . 107.5(4) ?
F24 C76 F23 . . 103.5(4) ?
F22B C76 F23B . . 103.7(4) ?
F24B C76 F23B . . 98.6(3) ?
F22B C76 C71 . . 117.1(3) ?
F24A C76 C71 . . 117.1(3) ?
F23A C76 C71 . . 118.5(5) ?
F22 C76 C71 . . 115.3(3) ?
F24 C76 C71 . . 113.4(3) ?
F24B C76 C71 . . 112.9(3) ?
F23 C76 C71 . . 111.5(4) ?
F23B C76 C71 . . 108.3(3) ?
F24A C76 F22A . . 98.8(5) ?
F23A C76 F22A . . 95.9(5) ?
C71 C76 F22A . . 104.6(3) ?
C61 B1 C53 . . 111.40(18) ?
C61 B1 C69 . . 110.62(19) ?
C53 B1 C69 . . 105.21(18) ?
C61 B1 C45 . . 105.08(18) ?
C53 B1 C45 . . 113.25(19) ?
C69 B1 C45 . . 111.40(17) ?
C23 Be1 C1 . . 177.6(2) ?
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
F4 C52 . 1.350(3) ?
F5 C52 . 1.339(3) ?
F6 C52 . 1.340(3) ?
F7 C59 . 1.343(3) ?
F8 C59 . 1.339(4) ?
F9 C59 . 1.327(3) ?
F16 C68 . 1.317(3) ?
F17 C68 . 1.322(3) ?
F18 C68 . 1.333(3) ?
F19 C75 . 1.342(3) ?
F20 C75 . 1.336(3) ?
F21 C75 . 1.340(3) ?
N1 C1 . 1.327(3) ?
N1 C11 . 1.459(3) ?
N1 C4 . 1.529(3) ?
N2 C23 . 1.334(3) ?
N2 C33 . 1.453(3) ?
N2 C26 . 1.527(3) ?
C1 C2 . 1.527(3) ?
C1 Be1 . 1.699(4) ?
C2 C9 . 1.543(3) ?
C2 C7 . 1.544(3) ?
C2 C3 . 1.548(3) ?
C3 C4 . 1.538(3) ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
C4 C5 . 1.520(4) ?
C4 C6 . 1.521(3) ?
C5 H5A . 0.98 ?
C5 H5B . 0.98 ?
C5 H5C . 0.98 ?
C6 H6A . 0.98 ?
C6 H6B . 0.98 ?
C6 H6C . 0.98 ?
C7 C8 . 1.533(3) ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C9 C10 . 1.514(4) ?
C9 H9A . 0.99 ?
C9 H9B . 0.99 ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C11 C16 . 1.410(3) ?
C11 C12 . 1.418(3) ?
C12 C13 . 1.397(3) ?
C12 C20 . 1.524(3) ?
C13 C14 . 1.380(3) ?
C13 H13 . 0.95 ?
C14 C15 . 1.383(3) ?
C14 H14 . 0.95 ?
C15 C16 . 1.394(3) ?
C15 H15 . 0.95 ?
C16 C17 . 1.530(3) ?
C17 C19 . 1.537(3) ?
C17 C18 . 1.538(4) ?
C17 H17 . 1.0 ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C20 C21 . 1.538(3) ?
C20 C22 . 1.541(3) ?
C20 H20 . 1.0 ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C23 C24 . 1.525(3) ?
C23 Be1 . 1.694(4) ?
C24 C29 . 1.542(3) ?
C24 C31 . 1.548(3) ?
C24 C25 . 1.549(3) ?
C25 C26 . 1.534(3) ?
C25 H25A . 0.99 ?
C25 H25B . 0.99 ?
C26 C28 . 1.522(3) ?
C26 C27 . 1.528(4) ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C29 C30 . 1.527(3) ?
C29 H29A . 0.99 ?
C29 H29B . 0.99 ?
C30 H30A . 0.98 ?
C30 H30B . 0.98 ?
C30 H30C . 0.98 ?
C31 C32 . 1.527(3) ?
C31 H31A . 0.99 ?
C31 H31B . 0.99 ?
C32 H32A . 0.98 ?
C32 H32B . 0.98 ?
C32 H32C . 0.98 ?
C33 C34 . 1.413(3) ?
C33 C38 . 1.416(3) ?
C34 C35 . 1.395(3) ?
C34 C42 . 1.525(3) ?
C35 C36 . 1.382(4) ?
C35 H35 . 0.95 ?
C36 C37 . 1.382(4) ?
C36 H36 . 0.95 ?
C37 C38 . 1.393(3) ?
C37 H37 . 0.95 ?
C38 C39 . 1.525(3) ?
C39 C40 . 1.531(3) ?
C39 C41 . 1.538(3) ?
C39 H39 . 1.0 ?
C40 H40A . 0.98 ?
C40 H40B . 0.98 ?
C40 H40C . 0.98 ?
C41 H41A . 0.98 ?
C41 H41B . 0.98 ?
C41 H41C . 0.98 ?
C42 C43 . 1.531(3) ?
C42 C44 . 1.541(3) ?
C42 H42 . 1.0 ?
C43 H43A . 0.98 ?
C43 H43B . 0.98 ?
C43 H43C . 0.98 ?
C44 H44A . 0.98 ?
C44 H44B . 0.98 ?
C44 H44C . 0.98 ?
C45 C46 . 1.395(3) ?
C45 C50 . 1.409(3) ?
C45 B1 . 1.649(3) ?
C46 C47 . 1.398(3) ?
C46 H46 . 0.95 ?
C47 C48 . 1.388(3) ?
C47 C52 . 1.496(3) ?
C48 C49 . 1.385(3) ?
C48 H48 . 0.95 ?
C49 C50 . 1.390(3) ?
C49 C51 . 1.493(3) ?
C50 H50 . 0.95 ?
C51 F2A . 1.293(12) ?
C51 F1A . 1.298(11) ?
C51 F1B . 1.322(13) ?
C51 F2B . 1.325(13) ?
C51 F3A . 1.331(11) ?
C51 F3B . 1.331(13) ?
C51 F2 . 1.334(3) ?
C51 F3 . 1.335(3) ?
C51 F1 . 1.358(3) ?
C53 C58 . 1.399(3) ?
C53 C54 . 1.410(3) ?
C53 B1 . 1.641(3) ?
C54 C55 . 1.390(3) ?
C54 H54 . 0.95 ?
C55 C56 . 1.380(4) ?
C55 C60 . 1.484(3) ?
C56 C57 . 1.382(3) ?
C56 H56 . 0.95 ?
C57 C58 . 1.395(3) ?
C57 C59 . 1.502(4) ?
C58 H58 . 0.95 ?
C60 F10A . 1.242(11) ?
C60 F12A . 1.272(11) ?
C60 F11 . 1.283(4) ?
C60 F12 . 1.316(4) ?
C60 F11B . 1.322(12) ?
C60 F10B . 1.333(11) ?
C60 F12B . 1.362(10) ?
C60 F10 . 1.419(4) ?
C60 F11A . 1.529(10) ?
C61 C66 . 1.401(3) ?
C61 C62 . 1.411(3) ?
C61 B1 . 1.641(3) ?
C62 C63 . 1.388(3) ?
C62 H62 . 0.95 ?
C63 C64 . 1.385(4) ?
C63 C68 . 1.499(3) ?
C64 C65 . 1.393(4) ?
C64 H64 . 0.95 ?
C65 C66 . 1.389(3) ?
C65 C67 . 1.484(4) ?
C66 H66 . 0.95 ?
C67 F15B . 1.254(11) ?
C67 F14B . 1.304(12) ?
C67 F13 . 1.315(6) ?
C67 F14A . 1.318(7) ?
C67 F15 . 1.319(9) ?
C67 F15A . 1.327(12) ?
C67 F13B . 1.361(12) ?
C67 F13A . 1.383(10) ?
C67 F14 . 1.428(5) ?
C69 C74 . 1.400(3) ?
C69 C70 . 1.409(3) ?
C69 B1 . 1.645(3) ?
C70 C71 . 1.385(3) ?
C70 H70 . 0.95 ?
C71 C72 . 1.396(3) ?
C71 C76 . 1.491(3) ?
C72 C73 . 1.384(3) ?
C72 H72 . 0.95 ?
C73 C74 . 1.395(3) ?
C73 C75 . 1.500(3) ?
C74 H74 . 0.95 ?
C76 F22B . 1.256(6) ?
C76 F24A . 1.273(6) ?
C76 F23A . 1.300(8) ?
C76 F22 . 1.305(5) ?
C76 F24 . 1.365(6) ?
C76 F24B . 1.376(5) ?
C76 F23 . 1.402(7) ?
C76 F23B . 1.430(6) ?
C76 F22A . 1.499(7) ?
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
C11 N1 C1 C2 . . . . -174.63(18) ?
C4 N1 C1 C2 . . . . 1.3(3) ?
C11 N1 C1 Be1 . . . . 1.0(3) ?
C4 N1 C1 Be1 . . . . 177.0(2) ?
N1 C1 C2 C9 . . . . -120.6(2) ?
Be1 C1 C2 C9 . . . . 63.8(3) ?
N1 C1 C2 C7 . . . . 119.6(2) ?
Be1 C1 C2 C7 . . . . -56.0(3) ?
N1 C1 C2 C3 . . . . 1.7(3) ?
Be1 C1 C2 C3 . . . . -173.9(2) ?
C1 C2 C3 C4 . . . . -4.0(3) ?
C9 C2 C3 C4 . . . . 117.4(2) ?
C7 C2 C3 C4 . . . . -118.8(2) ?
C1 N1 C4 C5 . . . . 116.7(2) ?
C11 N1 C4 C5 . . . . -67.5(3) ?
C1 N1 C4 C6 . . . . -122.7(2) ?
C11 N1 C4 C6 . . . . 53.1(3) ?
C1 N1 C4 C3 . . . . -3.7(3) ?
C11 N1 C4 C3 . . . . 172.1(2) ?
C2 C3 C4 C5 . . . . -115.5(2) ?
C2 C3 C4 C6 . . . . 122.7(2) ?
C2 C3 C4 N1 . . . . 4.5(3) ?
C1 C2 C7 C8 . . . . 179.5(2) ?
C9 C2 C7 C8 . . . . 58.3(3) ?
C3 C2 C7 C8 . . . . -67.4(3) ?
C1 C2 C9 C10 . . . . 54.4(3) ?
C7 C2 C9 C10 . . . . 172.6(2) ?
C3 C2 C9 C10 . . . . -62.6(3) ?
C1 N1 C11 C16 . . . . -92.7(3) ?
C4 N1 C11 C16 . . . . 91.7(3) ?
C1 N1 C11 C12 . . . . 84.0(3) ?
C4 N1 C11 C12 . . . . -91.6(3) ?
C16 C11 C12 C13 . . . . -0.2(3) ?
N1 C11 C12 C13 . . . . -176.84(19) ?
C16 C11 C12 C20 . . . . 179.2(2) ?
N1 C11 C12 C20 . . . . 2.6(3) ?
C11 C12 C13 C14 . . . . 1.3(3) ?
C20 C12 C13 C14 . . . . -178.2(2) ?
C12 C13 C14 C15 . . . . -1.1(4) ?
C13 C14 C15 C16 . . . . -0.2(4) ?
C14 C15 C16 C11 . . . . 1.2(3) ?
C14 C15 C16 C17 . . . . -178.4(2) ?
C12 C11 C16 C15 . . . . -0.9(3) ?
N1 C11 C16 C15 . . . . 175.64(19) ?
C12 C11 C16 C17 . . . . 178.7(2) ?
N1 C11 C16 C17 . . . . -4.8(3) ?
C15 C16 C17 C19 . . . . -65.9(3) ?
C11 C16 C17 C19 . . . . 114.5(3) ?
C15 C16 C17 C18 . . . . 57.7(3) ?
C11 C16 C17 C18 . . . . -122.0(2) ?
C13 C12 C20 C21 . . . . 60.9(3) ?
C11 C12 C20 C21 . . . . -118.5(2) ?
C13 C12 C20 C22 . . . . -61.3(3) ?
C11 C12 C20 C22 . . . . 119.3(2) ?
C33 N2 C23 C24 . . . . 176.24(18) ?
C26 N2 C23 C24 . . . . -0.8(3) ?
C33 N2 C23 Be1 . . . . -6.7(3) ?
C26 N2 C23 Be1 . . . . 176.3(2) ?
N2 C23 C24 C29 . . . . -127.11(19) ?
Be1 C23 C24 C29 . . . . 55.8(3) ?
N2 C23 C24 C31 . . . . 113.0(2) ?
Be1 C23 C24 C31 . . . . -64.0(3) ?
N2 C23 C24 C25 . . . . -6.2(2) ?
Be1 C23 C24 C25 . . . . 176.7(2) ?
C23 C24 C25 C26 . . . . 10.8(2) ?
C29 C24 C25 C26 . . . . 132.0(2) ?
C31 C24 C25 C26 . . . . -105.6(2) ?
C23 N2 C26 C28 . . . . 128.0(2) ?
C33 N2 C26 C28 . . . . -49.0(3) ?
C23 N2 C26 C27 . . . . -111.4(2) ?
C33 N2 C26 C27 . . . . 71.6(3) ?
C23 N2 C26 C25 . . . . 7.5(2) ?
C33 N2 C26 C25 . . . . -169.50(19) ?
C24 C25 C26 C28 . . . . -129.7(2) ?
C24 C25 C26 N2 . . . . -10.8(2) ?
C24 C25 C26 C27 . . . . 107.9(2) ?
C23 C24 C29 C30 . . . . 54.0(3) ?
C31 C24 C29 C30 . . . . 173.2(2) ?
C25 C24 C29 C30 . . . . -62.6(3) ?
C23 C24 C31 C32 . . . . 173.59(19) ?
C29 C24 C31 C32 . . . . 51.8(3) ?
C25 C24 C31 C32 . . . . -72.1(3) ?
C23 N2 C33 C34 . . . . 94.8(3) ?
C26 N2 C33 C34 . . . . -88.4(3) ?
C23 N2 C33 C38 . . . . -82.9(3) ?
C26 N2 C33 C38 . . . . 94.0(3) ?
C38 C33 C34 C35 . . . . -0.8(3) ?
N2 C33 C34 C35 . . . . -178.4(2) ?
C38 C33 C34 C42 . . . . 177.9(2) ?
N2 C33 C34 C42 . . . . 0.4(3) ?
C33 C34 C35 C36 . . . . 1.5(4) ?
C42 C34 C35 C36 . . . . -177.3(2) ?
C34 C35 C36 C37 . . . . -1.1(4) ?
C35 C36 C37 C38 . . . . 0.0(4) ?
C36 C37 C38 C33 . . . . 0.7(4) ?
C36 C37 C38 C39 . . . . -178.2(2) ?
C34 C33 C38 C37 . . . . -0.2(3) ?
N2 C33 C38 C37 . . . . 177.4(2) ?
C34 C33 C38 C39 . . . . 178.5(2) ?
N2 C33 C38 C39 . . . . -3.8(3) ?
C37 C38 C39 C40 . . . . -66.2(3) ?
C33 C38 C39 C40 . . . . 115.1(2) ?
C37 C38 C39 C41 . . . . 57.5(3) ?
C33 C38 C39 C41 . . . . -121.3(2) ?
C35 C34 C42 C43 . . . . 60.7(3) ?
C33 C34 C42 C43 . . . . -118.0(3) ?
C35 C34 C42 C44 . . . . -61.3(3) ?
C33 C34 C42 C44 . . . . 119.9(3) ?
C50 C45 C46 C47 . . . . -2.4(3) ?
B1 C45 C46 C47 . . . . 180.0(2) ?
C45 C46 C47 C48 . . . . 2.3(3) ?
C45 C46 C47 C52 . . . . -173.0(2) ?
C46 C47 C48 C49 . . . . -0.9(3) ?
C52 C47 C48 C49 . . . . 174.6(2) ?
C47 C48 C49 C50 . . . . -0.3(3) ?
C47 C48 C49 C51 . . . . -175.52(19) ?
C48 C49 C50 C45 . . . . 0.2(3) ?
C51 C49 C50 C45 . . . . 175.3(2) ?
C46 C45 C50 C49 . . . . 1.1(3) ?
B1 C45 C50 C49 . . . . 178.9(2) ?
C48 C49 C51 F2A . . . . 6.0(10) ?
C50 C49 C51 F2A . . . . -169.3(10) ?
C48 C49 C51 F1A . . . . 128.7(11) ?
C50 C49 C51 F1A . . . . -46.6(11) ?
C48 C49 C51 F1B . . . . 171.5(14) ?
C50 C49 C51 F1B . . . . -3.8(15) ?
C48 C49 C51 F2B . . . . 54.9(13) ?
C50 C49 C51 F2B . . . . -120.4(13) ?
C48 C49 C51 F3A . . . . -112.8(10) ?
C50 C49 C51 F3A . . . . 71.9(10) ?
C48 C49 C51 F3B . . . . -67.8(13) ?
C50 C49 C51 F3B . . . . 116.9(13) ?
C48 C49 C51 F2 . . . . -26.5(4) ?
C50 C49 C51 F2 . . . . 158.3(3) ?
C48 C49 C51 F3 . . . . -149.9(3) ?
C50 C49 C51 F3 . . . . 34.9(4) ?
C48 C49 C51 F1 . . . . 92.8(3) ?
C50 C49 C51 F1 . . . . -82.5(3) ?
C48 C47 C52 F5 . . . . 66.6(3) ?
C46 C47 C52 F5 . . . . -117.9(2) ?
C48 C47 C52 F6 . . . . -170.51(19) ?
C46 C47 C52 F6 . . . . 5.0(3) ?
C48 C47 C52 F4 . . . . -51.5(3) ?
C46 C47 C52 F4 . . . . 124.0(2) ?
C58 C53 C54 C55 . . . . 2.0(3) ?
B1 C53 C54 C55 . . . . 178.3(2) ?
C53 C54 C55 C56 . . . . 1.7(4) ?
C53 C54 C55 C60 . . . . -178.3(2) ?
C54 C55 C56 C57 . . . . -2.9(4) ?
C60 C55 C56 C57 . . . . 177.1(2) ?
C55 C56 C57 C58 . . . . 0.3(4) ?
C55 C56 C57 C59 . . . . 177.2(2) ?
C56 C57 C58 C53 . . . . 3.6(4) ?
C59 C57 C58 C53 . . . . -173.3(2) ?
C54 C53 C58 C57 . . . . -4.6(3) ?
B1 C53 C58 C57 . . . . 179.1(2) ?
C56 C57 C59 F9 . . . . 3.7(4) ?
C58 C57 C59 F9 . . . . -179.3(3) ?
C56 C57 C59 F8 . . . . -117.9(3) ?
C58 C57 C59 F8 . . . . 59.1(3) ?
C56 C57 C59 F7 . . . . 124.1(3) ?
C58 C57 C59 F7 . . . . -59.0(3) ?
C56 C55 C60 F10A . . . . -126.8(8) ?
C54 C55 C60 F10A . . . . 53.1(9) ?
C56 C55 C60 F12A . . . . 24.5(9) ?
C54 C55 C60 F12A . . . . -155.5(8) ?
C56 C55 C60 F11 . . . . -176.8(3) ?
C54 C55 C60 F11 . . . . 3.2(5) ?
C56 C55 C60 F12 . . . . 51.7(4) ?
C54 C55 C60 F12 . . . . -128.3(3) ?
C56 C55 C60 F11B . . . . -158.2(15) ?
C54 C55 C60 F11B . . . . 21.8(16) ?
C56 C55 C60 F10B . . . . -25.1(12) ?
C54 C55 C60 F10B . . . . 154.9(12) ?
C56 C55 C60 F12B . . . . 85.9(10) ?
C54 C55 C60 F12B . . . . -94.1(10) ?
C56 C55 C60 F10 . . . . -63.0(4) ?
C54 C55 C60 F10 . . . . 116.9(3) ?
C56 C55 C60 F11A . . . . 130.0(5) ?
C54 C55 C60 F11A . . . . -50.0(5) ?
C66 C61 C62 C63 . . . . 1.3(3) ?
B1 C61 C62 C63 . . . . 176.4(2) ?
C61 C62 C63 C64 . . . . -1.8(4) ?
C61 C62 C63 C68 . . . . 179.6(2) ?
C62 C63 C64 C65 . . . . 0.9(4) ?
C68 C63 C64 C65 . . . . 179.4(2) ?
C63 C64 C65 C66 . . . . 0.6(4) ?
C63 C64 C65 C67 . . . . -178.8(2) ?
C64 C65 C66 C61 . . . . -1.1(4) ?
C67 C65 C66 C61 . . . . 178.3(2) ?
C62 C61 C66 C65 . . . . 0.2(3) ?
B1 C61 C66 C65 . . . . -174.9(2) ?
C66 C65 C67 F15B . . . . 84.5(10) ?
C64 C65 C67 F15B . . . . -96.1(10) ?
C66 C65 C67 F14B . . . . -44.4(12) ?
C64 C65 C67 F14B . . . . 135.1(12) ?
C66 C65 C67 F13 . . . . -85.6(6) ?
C64 C65 C67 F13 . . . . 93.8(6) ?
C66 C65 C67 F14A . . . . -6.3(7) ?
C64 C65 C67 F14A . . . . 173.1(6) ?
C66 C65 C67 F15 . . . . 146.5(12) ?
C64 C65 C67 F15 . . . . -34.1(12) ?
C66 C65 C67 F15A . . . . 131.9(19) ?
C64 C65 C67 F15A . . . . -48.7(19) ?
C66 C65 C67 F13B . . . . -153.1(7) ?
C64 C65 C67 F13B . . . . 26.3(7) ?
C66 C65 C67 F13A . . . . -120.1(5) ?
C64 C65 C67 F13A . . . . 59.3(5) ?
C66 C65 C67 F14 . . . . 36.5(4) ?
C64 C65 C67 F14 . . . . -144.1(3) ?
C64 C63 C68 F16 . . . . 26.5(3) ?
C62 C63 C68 F16 . . . . -155.0(2) ?
C64 C63 C68 F17 . . . . -94.3(3) ?
C62 C63 C68 F17 . . . . 84.2(3) ?
C64 C63 C68 F18 . . . . 148.1(3) ?
C62 C63 C68 F18 . . . . -33.3(3) ?
C74 C69 C70 C71 . . . . -1.0(3) ?
B1 C69 C70 C71 . . . . -179.0(2) ?
C69 C70 C71 C72 . . . . -0.6(4) ?
C69 C70 C71 C76 . . . . 178.4(2) ?
C70 C71 C72 C73 . . . . 1.3(3) ?
C76 C71 C72 C73 . . . . -177.8(2) ?
C71 C72 C73 C74 . . . . -0.3(3) ?
C71 C72 C73 C75 . . . . 178.4(2) ?
C72 C73 C74 C69 . . . . -1.4(3) ?
C75 C73 C74 C69 . . . . 179.8(2) ?
C70 C69 C74 C73 . . . . 2.0(3) ?
B1 C69 C74 C73 . . . . 179.9(2) ?
C72 C73 C75 F20 . . . . 135.8(2) ?
C74 C73 C75 F20 . . . . -45.4(3) ?
C72 C73 C75 F21 . . . . 14.3(3) ?
C74 C73 C75 F21 . . . . -167.0(2) ?
C72 C73 C75 F19 . . . . -105.2(2) ?
C74 C73 C75 F19 . . . . 73.6(3) ?
C70 C71 C76 F22B . . . . 32.6(5) ?
C72 C71 C76 F22B . . . . -148.4(4) ?
C70 C71 C76 F24A . . . . -154.5(5) ?
C72 C71 C76 F24A . . . . 24.5(6) ?
C70 C71 C76 F23A . . . . -7.8(5) ?
C72 C71 C76 F23A . . . . 171.3(5) ?
C70 C71 C76 F22 . . . . 129.9(4) ?
C72 C71 C76 F22 . . . . -51.1(5) ?
C70 C71 C76 F24 . . . . -109.4(4) ?
C72 C71 C76 F24 . . . . 69.7(4) ?
C70 C71 C76 F24B . . . . 167.8(4) ?
C72 C71 C76 F24B . . . . -13.2(4) ?
C70 C71 C76 F23 . . . . 7.0(5) ?
C72 C71 C76 F23 . . . . -174.0(4) ?
C70 C71 C76 F23B . . . . -84.2(4) ?
C72 C71 C76 F23B . . . . 94.9(3) ?
C70 C71 C76 F22A . . . . 97.4(4) ?
C72 C71 C76 F22A . . . . -83.6(4) ?
C66 C61 B1 C53 . . . . -143.2(2) ?
C62 C61 B1 C53 . . . . 42.0(3) ?
C66 C61 B1 C69 . . . . -26.5(3) ?
C62 C61 B1 C69 . . . . 158.7(2) ?
C66 C61 B1 C45 . . . . 93.8(2) ?
C62 C61 B1 C45 . . . . -81.0(2) ?
C58 C53 B1 C61 . . . . -157.7(2) ?
C54 C53 B1 C61 . . . . 26.2(3) ?
C58 C53 B1 C69 . . . . 82.4(3) ?
C54 C53 B1 C69 . . . . -93.7(2) ?
C58 C53 B1 C45 . . . . -39.5(3) ?
C54 C53 B1 C45 . . . . 144.4(2) ?
C74 C69 B1 C61 . . . . 131.1(2) ?
C70 C69 B1 C61 . . . . -51.2(3) ?
C74 C69 B1 C53 . . . . -108.5(2) ?
C70 C69 B1 C53 . . . . 69.2(3) ?
C74 C69 B1 C45 . . . . 14.6(3) ?
C70 C69 B1 C45 . . . . -167.7(2) ?
C46 C45 B1 C61 . . . . 108.0(2) ?
C50 C45 B1 C61 . . . . -69.5(2) ?
C46 C45 B1 C53 . . . . -13.8(3) ?
C50 C45 B1 C53 . . . . 168.65(19) ?
C46 C45 B1 C69 . . . . -132.1(2) ?
C50 C45 B1 C69 . . . . 50.3(3) ?
