#------------------------------------------------------------------------------
#$Date: 2019-11-17 07:27:23 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228666 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/98/1549815.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_1549815
loop_
_publ_author_name
'Tao, Xin'
'Daniliuc, Constantin G.'
'Knitsch, Robert'
'Hansen, Michael Ryan'
'Eckert, Hellmut'
'Lübbesmeyer, Maximilian'
'Studer, Armido'
'Kehr, Gerald'
'Erker, Gerhard'
_publ_section_title
;
 The special role of B(C₆F₅)₃ in the
 single electron reduction of quinones by radicals.
;
_journal_issue                   41
_journal_name_full               'Chemical science'
_journal_page_first              8011
_journal_page_last               8018
_journal_paper_doi               10.1039/c8sc03005g
_journal_volume                  9
_journal_year                    2018
_chemical_formula_sum            'C61 H19 B2 F30 O2'
_chemical_formula_weight         1375.38
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2018-02-08 deposited with the CCDC.
2018-08-20 downloaded from the CCDC.
;
_cell_angle_alpha                109.569(2)
_cell_angle_beta                 109.658(2)
_cell_angle_gamma                90.652(3)
_cell_formula_units_Z            2
_cell_length_a                   13.7910(12)
_cell_length_b                   14.0959(13)
_cell_length_c                   18.1102(14)
_cell_measurement_reflns_used    5911
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      25.3346
_cell_measurement_theta_min      2.3649
_cell_volume                     3093.2(5)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection
;

APEX3 v2016.1-0 (Bruker AXS Inc., 2016)
;
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'MX mirror'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1628
_diffrn_reflns_av_unetI/netI     0.1202
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            46223
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.34
_diffrn_source                   'Mo ImS'
_diffrn_source_type              'micro focus tube'
_exptl_absorpt_coefficient_mu    0.151
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Bruker AXS (2014). SADABS, Version 2014/5, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1362
_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.321
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     856
_refine_ls_number_reflns         10896
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1300
_refine_ls_R_factor_gt           0.0601
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0511P)²+0.7105P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1307
_reflns_number_gt                6131
_reflns_number_total             10896
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8sc03005g2.cif
_cod_data_source_block           erk8901
_cod_depositor_comments
'Adding full bibliography for 1549806--1549816.cif.'
_cod_database_code               1549815
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_posn
_atom_site_occupancy
B B1 0.2801(3) 0.4476(3) 0.5934(3) 0.0178(10) Uani d . . 1
B B1A 0.9416(3) 0.6772(3) 0.8728(3) 0.0174(10) Uani d . . 1
C C1 0.1701(3) 0.0236(3) 0.7304(2) 0.0224(10) Uani d . . 1
C C11 0.2489(3) 0.0770(3) 0.8121(2) 0.0245(10) Uani d . . 1
C C12 0.2262(3) 0.1531(3) 0.8760(2) 0.0272(10) Uani d . . 1
H H12 0.1581 0.1712 0.8649 0.033 Uiso calc U R 1
C C13 0.3023(3) 0.2011(3) 0.9542(2) 0.0330(11) Uani d . . 1
H H13 0.2873 0.2537 0.9962 0.04 Uiso calc U R 1
C C14 0.4008(3) 0.1719(4) 0.9709(3) 0.0418(13) Uani d . . 1
H H14 0.4529 0.2042 1.0249 0.05 Uiso calc U R 1
C C15 0.4244(3) 0.0959(3) 0.9093(3) 0.0360(12) Uani d . . 1
H H15 0.4918 0.0758 0.9219 0.043 Uiso calc U R 1
C C16 0.3503(3) 0.0503(3) 0.8310(2) 0.0294(11) Uani d . . 1
H H16 0.3673 0 0.7888 0.035 Uiso calc U R 1
C C21 0.0644(3) 0.0000(3) 0.7217(2) 0.0195(9) Uani d . . 1
C C22 -0.0190(3) -0.0127(3) 0.6465(2) 0.0222(10) Uani d . . 1
H H22 -0.0058 -0.0033 0.601 0.027 Uiso calc U R 1
C C23 -0.1186(3) -0.0384(3) 0.6387(3) 0.0283(10) Uani d . . 1
H H23 -0.1744 -0.047 0.5878 0.034 Uiso calc U R 1
C C24 -0.1392(3) -0.0521(3) 0.7048(3) 0.0373(12) Uani d . . 1
H H24 -0.2087 -0.0712 0.6984 0.045 Uiso calc U R 1
C C25 -0.0589(3) -0.0382(3) 0.7798(3) 0.0370(12) Uani d . . 1
H H25 -0.0735 -0.0463 0.8251 0.044 Uiso calc U R 1
C C26 0.0419(3) -0.0127(3) 0.7886(2) 0.0267(10) Uani d . . 1
H H26 0.0969 -0.0035 0.8401 0.032 Uiso calc U R 1
C C31 0.2012(3) -0.0071(3) 0.6574(2) 0.0217(9) Uani d . . 1
C C32 0.1540(3) -0.0987(3) 0.5905(2) 0.0254(10) Uani d . . 1
H H32 0.0993 -0.1393 0.5915 0.03 Uiso calc U R 1
C C33 0.1871(3) -0.1302(3) 0.5230(2) 0.0279(10) Uani d . . 1
H H33 0.1561 -0.1931 0.4783 0.033 Uiso calc U R 1
C C34 0.2648(3) -0.0707(3) 0.5204(3) 0.0331(11) Uani d . . 1
H H34 0.2871 -0.0929 0.4738 0.04 Uiso calc U R 1
C C35 0.3114(3) 0.0222(3) 0.5855(3) 0.0318(11) Uani d . . 1
H H35 0.3637 0.0637 0.5826 0.038 Uiso calc U R 1
C C36 0.2805(3) 0.0532(3) 0.6543(2) 0.0250(10) Uani d . . 1
H H36 0.3131 0.1153 0.6995 0.03 Uiso calc U R 1
C C41 0.0995(3) 0.4745(3) 0.5113(2) 0.0152(9) Uani d . . 1
C C42 0.0762(3) 0.5354(3) 0.5822(2) 0.0170(9) Uani d . . 1
H H42 0.1283 0.5589 0.6368 0.02 Uiso calc U R 1
C C43 -0.0213(3) 0.5594(3) 0.5703(2) 0.0154(9) Uani d . . 1
H H43 -0.0377 0.5993 0.6173 0.018 Uiso calc U R 1
C C51 0.3416(3) 0.5611(3) 0.6545(2) 0.0139(9) Uani d . . 1
C C52 0.4271(3) 0.5712(3) 0.7263(2) 0.0180(9) Uani d . . 1
C C53 0.4846(3) 0.6616(3) 0.7830(2) 0.0214(10) Uani d . . 1
C C54 0.4596(3) 0.7507(3) 0.7697(2) 0.0214(10) Uani d . . 1
C C55 0.3784(3) 0.7461(3) 0.6999(2) 0.0180(9) Uani d . . 1
C C56 0.3225(3) 0.6527(3) 0.6431(2) 0.0156(9) Uani d . . 1
C C61 0.3597(3) 0.3831(3) 0.5518(2) 0.0151(9) Uani d . . 1
C C62 0.3828(3) 0.4072(3) 0.4908(2) 0.0137(8) Uani d . . 1
C C63 0.4426(3) 0.3540(3) 0.4478(2) 0.0182(9) Uani d . . 1
C C64 0.4845(3) 0.2740(3) 0.4663(2) 0.0211(10) Uani d . . 1
C C65 0.4675(3) 0.2484(3) 0.5281(2) 0.0192(9) Uani d . . 1
C C66 0.4060(3) 0.3033(3) 0.5692(2) 0.0196(9) Uani d . . 1
C C71 0.2273(3) 0.3878(3) 0.6375(2) 0.0174(9) Uani d . . 1
C C72 0.1737(3) 0.2906(3) 0.5902(2) 0.0189(9) Uani d . . 1
C C73 0.1204(3) 0.2345(3) 0.6173(2) 0.0193(9) Uani d . . 1
C C74 0.1207(3) 0.2747(3) 0.6976(3) 0.0242(10) Uani d . . 1
C C75 0.1729(3) 0.3691(3) 0.7480(2) 0.0236(10) Uani d . . 1
C C76 0.2239(3) 0.4249(3) 0.7180(2) 0.0182(9) Uani d . . 1
C C41A 0.9698(3) 0.5811(3) 0.9722(2) 0.0160(9) Uani d . . 1
C C42A 0.9390(3) 0.5644(3) 1.0349(2) 0.0182(9) Uani d . . 1
H H42A 0.8974 0.6093 1.0584 0.022 Uiso calc U R 1
C C43A 0.9667(3) 0.4870(3) 1.0620(2) 0.0172(9) Uani d . . 1
H H43A 0.9442 0.4777 1.1035 0.021 Uiso calc U R 1
C C51A 1.0599(3) 0.7197(3) 0.8841(2) 0.0129(8) Uani d . . 1
C C52A 1.0723(3) 0.7443(3) 0.8194(2) 0.0166(9) Uani d . . 1
C C53A 1.1668(3) 0.7800(3) 0.8204(2) 0.0188(9) Uani d . . 1
C C54A 1.2547(3) 0.7935(3) 0.8894(2) 0.0222(10) Uani d . . 1
C C55A 1.2466(3) 0.7719(3) 0.9560(2) 0.0195(9) Uani d . . 1
C C56A 1.1506(3) 0.7372(3) 0.9523(2) 0.0187(9) Uani d . . 1
C C61A 0.8718(3) 0.7718(3) 0.8714(2) 0.0188(9) Uani d . . 1
C C62A 0.8918(3) 0.8556(3) 0.9448(2) 0.0168(9) Uani d . . 1
C C63A 0.8339(3) 0.9352(3) 0.9511(2) 0.0216(9) Uani d . . 1
C C64A 0.7516(3) 0.9346(3) 0.8829(2) 0.0204(9) Uani d . . 1
C C65A 0.7291(3) 0.8541(3) 0.8076(2) 0.0189(9) Uani d . . 1
C C66A 0.7901(3) 0.7767(3) 0.8033(2) 0.0157(9) Uani d . . 1
C C71A 0.8865(3) 0.5720(3) 0.7922(2) 0.0152(9) Uani d . . 1
C C72A 0.9282(3) 0.5114(3) 0.7363(2) 0.0154(9) Uani d . . 1
C C73A 0.8747(3) 0.4257(3) 0.6683(2) 0.0179(9) Uani d . . 1
C C74A 0.7733(3) 0.3947(3) 0.6529(2) 0.0231(10) Uani d . . 1
C C75A 0.7277(3) 0.4496(3) 0.7076(2) 0.0234(10) Uani d . . 1
C C76A 0.7839(3) 0.5341(3) 0.7747(2) 0.0222(10) Uani d . . 1
F F52 0.45335(15) 0.48632(16) 0.74285(12) 0.0239(5) Uani d . . 1
F F53 0.56378(16) 0.66525(17) 0.85269(13) 0.0325(6) Uani d . . 1
F F54 0.51365(16) 0.84129(16) 0.82673(13) 0.0304(6) Uani d . . 1
F F55 0.35346(16) 0.83252(16) 0.68576(13) 0.0266(5) Uani d . . 1
F F56 0.24422(15) 0.65575(16) 0.57467(12) 0.0223(5) Uani d . . 1
F F62 0.34548(15) 0.48713(16) 0.47016(12) 0.0223(5) Uani d . . 1
F F63 0.46002(15) 0.38133(16) 0.38823(12) 0.0247(5) Uani d . . 1
F F64 0.54478(16) 0.22161(17) 0.42671(13) 0.0304(6) Uani d . . 1
F F65 0.51034(17) 0.17084(18) 0.54896(14) 0.0345(6) Uani d . . 1
F F66 0.39287(16) 0.27217(16) 0.62955(12) 0.0260(5) Uani d . . 1
F F72 0.17017(16) 0.24521(16) 0.50997(12) 0.0261(5) Uani d . . 1
F F73 0.06845(17) 0.14095(17) 0.56595(14) 0.0325(6) Uani d . . 1
F F74 0.06778(17) 0.22250(17) 0.72549(14) 0.0353(6) Uani d . . 1
F F75 0.17271(17) 0.41095(17) 0.82739(13) 0.0320(6) Uani d . . 1
F F76 0.26744(16) 0.52037(16) 0.77160(12) 0.0255(5) Uani d . . 1
F F52A 0.98879(16) 0.73207(15) 0.74941(12) 0.0223(5) Uani d . . 1
F F53A 1.17445(17) 0.79928(17) 0.75424(13) 0.0302(6) Uani d . . 1
F F54A 1.34780(16) 0.82884(17) 0.89314(14) 0.0343(6) Uani d . . 1
F F55A 1.33232(16) 0.78572(17) 1.02452(14) 0.0307(6) Uani d . . 1
F F56A 1.15012(16) 0.72024(16) 1.02159(12) 0.0258(5) Uani d . . 1
F F62A 0.97260(16) 0.86335(16) 1.01515(12) 0.0247(5) Uani d . . 1
F F63A 0.85812(18) 1.01494(16) 1.02452(13) 0.0326(6) Uani d . . 1
F F64A 0.69309(17) 1.01018(17) 0.88836(14) 0.0327(6) Uani d . . 1
F F65A 0.64972(16) 0.85260(17) 0.73846(13) 0.0285(6) Uani d . . 1
F F66A 0.76451(15) 0.70358(16) 0.72646(12) 0.0248(5) Uani d . . 1
F F72A 1.02997(14) 0.53419(15) 0.74784(12) 0.0200(5) Uani d . . 1
F F73A 0.92307(15) 0.37016(16) 0.61756(12) 0.0255(5) Uani d . . 1
F F74A 0.72039(16) 0.31086(17) 0.58738(13) 0.0341(6) Uani d . . 1
F F75A 0.62822(16) 0.41922(18) 0.69444(15) 0.0427(7) Uani d . . 1
F F76A 0.73361(15) 0.58504(16) 0.82575(13) 0.0300(6) Uani d . . 1
O O1 0.19082(17) 0.44661(18) 0.51563(14) 0.0168(6) Uani d . . 1
O O1A 0.93908(18) 0.65783(18) 0.95011(14) 0.0167(6) 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 0.0033 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 B1 C51 . . 113.3(3)
O1 B1 C71 . . 104.7(3)
C51 B1 C71 . . 114.9(3)
O1 B1 C61 . . 101.9(3)
C51 B1 C61 . . 107.8(3)
C71 B1 C61 . . 113.4(3)
O1A B1A C71A . . 106.6(3)
O1A B1A C51A . . 112.3(3)
C71A B1A C51A . . 115.0(3)
O1A B1A C61A . . 102.4(3)
C71A B1A C61A . . 112.8(3)
C51A B1A C61A . . 107.0(3)
C21 C1 C11 . . 120.8(3)
C21 C1 C31 . . 120.9(3)
C11 C1 C31 . . 118.3(3)
C16 C11 C12 . . 118.3(4)
C16 C11 C1 . . 119.8(3)
C12 C11 C1 . . 121.8(4)
C13 C12 C11 . . 120.6(4)
C13 C12 H12 . . 119.7
C11 C12 H12 . . 119.7
C12 C13 C14 . . 119.4(4)
C12 C13 H13 . . 120.3
C14 C13 H13 . . 120.3
C13 C14 C15 . . 120.9(4)
C13 C14 H14 . . 119.5
C15 C14 H14 . . 119.5
C16 C15 C14 . . 119.9(4)
C16 C15 H15 . . 120.1
C14 C15 H15 . . 120.1
C15 C16 C11 . . 120.8(4)
C15 C16 H16 . . 119.6
C11 C16 H16 . . 119.6
C22 C21 C26 . . 118.4(4)
C22 C21 C1 . . 121.4(3)
C26 C21 C1 . . 120.2(4)
C23 C22 C21 . . 120.3(4)
C23 C22 H22 . . 119.8
C21 C22 H22 . . 119.8
C22 C23 C24 . . 120.5(4)
C22 C23 H23 . . 119.7
C24 C23 H23 . . 119.7
C25 C24 C23 . . 120.3(4)
C25 C24 H24 . . 119.9
C23 C24 H24 . . 119.9
C26 C25 C24 . . 120.0(4)
C26 C25 H25 . . 120.0
C24 C25 H25 . . 120.0
C25 C26 C21 . . 120.5(4)
C25 C26 H26 . . 119.8
C21 C26 H26 . . 119.8
C32 C31 C36 . . 119.4(3)
C32 C31 C1 . . 120.1(4)
C36 C31 C1 . . 120.5(4)
C33 C32 C31 . . 119.9(4)
C33 C32 H32 . . 120.0
C31 C32 H32 . . 120.0
C34 C33 C32 . . 120.3(4)
C34 C33 H33 . . 119.9
C32 C33 H33 . . 119.9
C33 C34 C35 . . 120.7(4)
C33 C34 H34 . . 119.6
C35 C34 H34 . . 119.6
C36 C35 C34 . . 119.5(4)
C36 C35 H35 . . 120.3
C34 C35 H35 . . 120.3
C35 C36 C31 . . 120.1(4)
C35 C36 H36 . . 119.9
C31 C36 H36 . . 119.9
O1 C41 C43 . 2_566 115.9(3)
O1 C41 C42 . . 124.0(3)
C43 C41 C42 2_566 . 120.1(3)
C43 C42 C41 . . 119.0(3)
C43 C42 H42 . . 120.5
C41 C42 H42 . . 120.5
C42 C43 C41 . 2_566 121.0(3)
C42 C43 H43 . . 119.5
C41 C43 H43 2_566 . 119.5
C56 C51 C52 . . 113.4(3)
C56 C51 B1 . . 128.0(3)
C52 C51 B1 . . 118.5(3)
F52 C52 C53 . . 117.3(3)
F52 C52 C51 . . 118.3(3)
C53 C52 C51 . . 124.4(4)
F53 C53 C52 . . 120.8(4)
F53 C53 C54 . . 119.7(4)
C52 C53 C54 . . 119.5(4)
F54 C54 C55 . . 120.7(4)
F54 C54 C53 . . 120.2(4)
C55 C54 C53 . . 119.1(4)
F55 C55 C54 . . 119.8(4)
F55 C55 C56 . . 120.4(3)
C54 C55 C56 . . 119.8(4)
F56 C56 C55 . . 115.5(3)
F56 C56 C51 . . 120.8(3)
C55 C56 C51 . . 123.6(4)
C66 C61 C62 . . 114.0(3)
C66 C61 B1 . . 127.1(3)
C62 C61 B1 . . 118.9(3)
F62 C62 C63 . . 116.1(3)
F62 C62 C61 . . 120.0(3)
C63 C62 C61 . . 123.9(3)
F63 C63 C64 . . 120.2(3)
F63 C63 C62 . . 120.4(3)
C64 C63 C62 . . 119.4(3)
F64 C64 C63 . . 121.1(3)
F64 C64 C65 . . 119.5(4)
C63 C64 C65 . . 119.4(3)
F65 C65 C64 . . 120.4(3)
F65 C65 C66 . . 120.4(3)
C64 C65 C66 . . 119.2(4)
F66 C66 C61 . . 120.9(3)
F66 C66 C65 . . 115.1(3)
C61 C66 C65 . . 124.0(3)
C72 C71 C76 . . 113.2(3)
C72 C71 B1 . . 118.9(3)
C76 C71 B1 . . 127.8(3)
F72 C72 C73 . . 115.5(3)
F72 C72 C71 . . 119.4(3)
C73 C72 C71 . . 125.0(3)
F73 C73 C74 . . 120.1(3)
F73 C73 C72 . . 120.8(3)
C74 C73 C72 . . 119.1(4)
F74 C74 C75 . . 120.3(3)
F74 C74 C73 . . 120.5(4)
C75 C74 C73 . . 119.1(4)
C74 C75 F75 . . 120.0(3)
C74 C75 C76 . . 120.4(3)
F75 C75 C76 . . 119.6(4)
F76 C76 C71 . . 121.4(3)
F76 C76 C75 . . 115.4(3)
C71 C76 C75 . . 123.1(4)
O1A C41A C42A . . 117.7(3)
O1A C41A C43A . 2_767 124.3(3)
C42A C41A C43A . 2_767 118.0(3)
C43A C42A C41A . . 122.2(3)
C43A C42A H42A . . 118.9
C41A C42A H42A . . 118.9
C42A C43A C41A . 2_767 119.8(3)
C42A C43A H43A . . 120.1
C41A C43A H43A 2_767 . 120.1
C56A C51A C52A . . 114.0(3)
C56A C51A B1A . . 127.8(3)
C52A C51A B1A . . 118.1(3)
F52A C52A C53A . . 116.2(3)
F52A C52A C51A . . 119.7(3)
C53A C52A C51A . . 124.1(4)
F53A C53A C54A . . 119.6(3)
F53A C53A C52A . . 121.3(3)
C54A C53A C52A . . 119.1(3)
F54A C54A C53A . . 120.9(3)
F54A C54A C55A . . 119.9(4)
C53A C54A C55A . . 119.3(3)
F55A C55A C54A . . 119.9(3)
F55A C55A C56A . . 120.6(3)
C54A C55A C56A . . 119.6(4)
F56A C56A C51A . . 120.8(3)
F56A C56A C55A . . 115.2(3)
C51A C56A C55A . . 124.0(3)
C66A C61A C62A . . 113.8(3)
C66A C61A B1A . . 126.6(3)
C62A C61A B1A . . 119.5(3)
F62A C62A C63A . . 116.0(3)
F62A C62A C61A . . 120.3(3)
C63A C62A C61A . . 123.7(4)
F63A C63A C64A . . 119.1(3)
F63A C63A C62A . . 120.7(4)
C64A C63A C62A . . 120.2(3)
F64A C64A C63A . . 121.0(3)
F64A C64A C65A . . 120.3(4)
C63A C64A C65A . . 118.7(3)
F65A C65A C66A . . 120.4(3)
F65A C65A C64A . . 120.1(3)
C66A C65A C64A . . 119.5(3)
F66A C66A C65A . . 115.1(3)
F66A C66A C61A . . 120.9(3)
C65A C66A C61A . . 124.0(3)
C72A C71A C76A . . 112.5(3)
C72A C71A B1A . . 128.7(3)
C76A C71A B1A . . 118.9(3)
F72A C72A C73A . . 115.6(3)
F72A C72A C71A . . 119.8(3)
C73A C72A C71A . . 124.6(3)
F73A C73A C74A . . 119.7(3)
F73A C73A C72A . . 120.3(3)
C74A C73A C72A . . 120.0(3)
F74A C74A C73A . . 120.7(3)
F74A C74A C75A . . 120.7(3)
C73A C74A C75A . . 118.5(4)
F75A C75A C76A . . 120.9(3)
F75A C75A C74A . . 119.5(3)
C76A C75A C74A . . 119.6(3)
F76A C76A C75A . . 116.3(3)
F76A C76A C71A . . 118.9(3)
C75A C76A C71A . . 124.7(3)
C41 O1 B1 . . 127.7(3)
C41A O1A B1A . . 126.8(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
B1 O1 . 1.523(5)
B1 C51 . 1.629(6)
B1 C71 . 1.646(6)
B1 C61 . 1.649(5)
B1A O1A . 1.524(5)
B1A C71A . 1.638(5)
B1A C51A . 1.653(5)
B1A C61A . 1.656(6)
C1 C21 . 1.435(5)
C1 C11 . 1.445(5)
C1 C31 . 1.457(5)
C11 C16 . 1.412(5)
C11 C12 . 1.416(5)
C12 C13 . 1.380(5)
C12 H12 . 0.95
C13 C14 . 1.389(6)
C13 H13 . 0.95
C14 C15 . 1.396(6)
C14 H14 . 0.95
C15 C16 . 1.366(5)
C15 H15 . 0.95
C16 H16 . 0.95
C21 C22 . 1.410(5)
C21 C26 . 1.413(5)
C22 C23 . 1.365(5)
C22 H22 . 0.95
C23 C24 . 1.390(5)
C23 H23 . 0.95
C24 C25 . 1.383(6)
C24 H24 . 0.95
C25 C26 . 1.374(5)
C25 H25 . 0.95
C26 H26 . 0.95
C31 C32 . 1.400(5)
C31 C36 . 1.405(5)
C32 C33 . 1.386(5)
C32 H32 . 0.95
C33 C34 . 1.377(6)
C33 H33 . 0.95
C34 C35 . 1.398(6)
C34 H34 . 0.95
C35 C36 . 1.386(5)
C35 H35 . 0.95
C36 H36 . 0.95
C41 O1 . 1.308(4)
C41 C43 2_566 1.421(5)
C41 C42 . 1.427(5)
C42 C43 . 1.353(5)
C42 H42 . 0.95
C43 C41 2_566 1.421(5)
C43 H43 . 0.95
C51 C56 . 1.389(5)
C51 C52 . 1.394(5)
C52 F52 . 1.352(4)
C52 C53 . 1.364(5)
C53 F53 . 1.347(4)
C53 C54 . 1.383(5)
C54 F54 . 1.353(4)
C54 C55 . 1.359(5)
C55 F55 . 1.352(4)
C55 C56 . 1.386(5)
C56 F56 . 1.356(4)
C61 C66 . 1.373(5)
C61 C62 . 1.387(5)
C62 F62 . 1.356(4)
C62 C63 . 1.381(5)
C63 F63 . 1.348(4)
C63 C64 . 1.363(5)
C64 F64 . 1.345(4)
C64 C65 . 1.373(5)
C65 F65 . 1.352(4)
C65 C66 . 1.387(5)
C66 F66 . 1.369(4)
C71 C72 . 1.386(5)
C71 C76 . 1.391(5)
C72 F72 . 1.361(4)
C72 C73 . 1.378(5)
C73 F73 . 1.352(4)
C73 C74 . 1.370(5)
C74 F74 . 1.347(4)
C74 C75 . 1.358(5)
C75 F75 . 1.360(4)
C75 C76 . 1.393(5)
C76 F76 . 1.352(4)
C41A O1A . 1.303(4)
C41A C42A . 1.423(5)
C41A C43A 2_767 1.434(5)
C42A C43A . 1.348(5)
C42A H42A . 0.95
C43A C41A 2_767 1.434(5)
C43A H43A . 0.95
C51A C56A . 1.378(5)
C51A C52A . 1.389(5)
C52A F52A . 1.352(4)
C52A C53A . 1.384(5)
C53A F53A . 1.350(4)
C53A C54A . 1.372(5)
C54A F54A . 1.343(4)
C54A C55A . 1.376(5)
C55A F55A . 1.350(4)
C55A C56A . 1.379(5)
C56A F56A . 1.356(4)
C61A C66A . 1.387(5)
C61A C62A . 1.390(5)
C62A F62A . 1.350(4)
C62A C63A . 1.381(5)
C63A F63A . 1.354(4)
C63A C64A . 1.366(5)
C64A F64A . 1.341(4)
C64A C65A . 1.384(5)
C65A F65A . 1.352(4)
C65A C66A . 1.382(5)
C66A F66A . 1.350(4)
C71A C72A . 1.382(5)
C71A C76A . 1.399(5)
C72A F72A . 1.365(4)
C72A C73A . 1.375(5)
C73A F73A . 1.358(4)
C73A C74A . 1.367(5)
C74A F74A . 1.340(4)
C74A C75A . 1.376(5)
C75A F75A . 1.350(4)
C75A C76A . 1.367(5)
C76A F76A . 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_4
_geom_torsion
C21 C1 C11 C16 . . 142.3(4)
C31 C1 C11 C16 . . -36.7(6)
C21 C1 C11 C12 . . -34.9(6)
C31 C1 C11 C12 . . 146.1(4)
C16 C11 C12 C13 . . 1.2(6)
C1 C11 C12 C13 . . 178.4(4)
C11 C12 C13 C14 . . -2.1(7)
C12 C13 C14 C15 . . 1.0(7)
C13 C14 C15 C16 . . 1.0(7)
C14 C15 C16 C11 . . -1.9(7)
C12 C11 C16 C15 . . 0.8(6)
C1 C11 C16 C15 . . -176.4(4)
C11 C1 C21 C22 . . 153.9(4)
C31 C1 C21 C22 . . -27.2(5)
C11 C1 C21 C26 . . -27.2(5)
C31 C1 C21 C26 . . 151.7(4)
C26 C21 C22 C23 . . -1.1(5)
C1 C21 C22 C23 . . 177.8(4)
C21 C22 C23 C24 . . 0.2(6)
C22 C23 C24 C25 . . 1.1(7)
C23 C24 C25 C26 . . -1.3(7)
C24 C25 C26 C21 . . 0.3(6)
C22 C21 C26 C25 . . 0.9(6)
C1 C21 C26 C25 . . -178.1(4)
C21 C1 C31 C32 . . -34.5(5)
C11 C1 C31 C32 . . 144.5(4)
C21 C1 C31 C36 . . 147.4(4)
C11 C1 C31 C36 . . -33.7(5)
C36 C31 C32 C33 . . 1.3(6)
C1 C31 C32 C33 . . -176.9(4)
C31 C32 C33 C34 . . -1.4(6)
C32 C33 C34 C35 . . -0.1(6)
C33 C34 C35 C36 . . 1.6(6)
C34 C35 C36 C31 . . -1.7(6)
C32 C31 C36 C35 . . 0.2(6)
C1 C31 C36 C35 . . 178.4(4)
O1 C41 C42 C43 . . -179.7(3)
C43 C41 C42 C43 2_566 . 0.6(6)
C41 C42 C43 C41 . 2_566 -0.6(6)
O1 B1 C51 C56 . . -0.7(5)
C71 B1 C51 C56 . . -121.1(4)
C61 B1 C51 C56 . . 111.3(4)
O1 B1 C51 C52 . . -177.9(3)
C71 B1 C51 C52 . . 61.8(4)
C61 B1 C51 C52 . . -65.8(4)
C56 C51 C52 F52 . . -179.3(3)
B1 C51 C52 F52 . . -1.7(4)
C56 C51 C52 C53 . . 3.2(5)
B1 C51 C52 C53 . . -179.2(3)
F52 C52 C53 F53 . . -0.2(5)
C51 C52 C53 F53 . . 177.3(3)
F52 C52 C53 C54 . . -178.8(3)
C51 C52 C53 C54 . . -1.3(5)
F53 C53 C54 F54 . . -0.7(5)
C52 C53 C54 F54 . . 177.9(3)
F53 C53 C54 C55 . . -178.9(3)
C52 C53 C54 C55 . . -0.3(5)
F54 C54 C55 F55 . . 2.2(5)
C53 C54 C55 F55 . . -179.6(3)
F54 C54 C55 C56 . . -178.6(3)
C53 C54 C55 C56 . . -0.4(5)
F55 C55 C56 F56 . . 0.4(4)
C54 C55 C56 F56 . . -178.8(3)
F55 C55 C56 C51 . . -178.1(3)
C54 C55 C56 C51 . . 2.7(5)
C52 C51 C56 F56 . . 177.7(3)
B1 C51 C56 F56 . . 0.4(5)
C52 C51 C56 C55 . . -3.9(5)
B1 C51 C56 C55 . . 178.8(3)
O1 B1 C61 C66 . . -130.7(4)
C51 B1 C61 C66 . . 109.8(4)
C71 B1 C61 C66 . . -18.7(5)
O1 B1 C61 C62 . . 47.5(4)
C51 B1 C61 C62 . . -72.1(4)
C71 B1 C61 C62 . . 159.4(3)
C66 C61 C62 F62 . . -177.3(3)
B1 C61 C62 F62 . . 4.3(5)
C66 C61 C62 C63 . . 2.9(5)
B1 C61 C62 C63 . . -175.5(3)
F62 C62 C63 F63 . . -0.9(5)
C61 C62 C63 F63 . . 178.9(3)
F62 C62 C63 C64 . . 178.7(3)
C61 C62 C63 C64 . . -1.5(6)
F63 C63 C64 F64 . . 0.8(6)
C62 C63 C64 F64 . . -178.8(3)
F63 C63 C64 C65 . . 178.9(3)
C62 C63 C64 C65 . . -0.7(6)
F64 C64 C65 F65 . . -0.3(5)
C63 C64 C65 F65 . . -178.4(3)
F64 C64 C65 C66 . . 179.4(3)
C63 C64 C65 C66 . . 1.4(6)
C62 C61 C66 F66 . . 178.3(3)
B1 C61 C66 F66 . . -3.5(6)
C62 C61 C66 C65 . . -2.2(5)
B1 C61 C66 C65 . . 176.0(4)
F65 C65 C66 F66 . . -0.5(5)
C64 C65 C66 F66 . . 179.7(3)
F65 C65 C66 C61 . . 179.9(3)
C64 C65 C66 C61 . . 0.2(6)
O1 B1 C71 C72 . . 55.2(4)
C51 B1 C71 C72 . . -179.8(3)
C61 B1 C71 C72 . . -55.0(4)
O1 B1 C71 C76 . . -120.9(4)
C51 B1 C71 C76 . . 4.1(5)
C61 B1 C71 C76 . . 128.9(4)
C76 C71 C72 F72 . . 179.7(3)
B1 C71 C72 F72 . . 3.0(5)
C76 C71 C72 C73 . . 0.9(5)
B1 C71 C72 C73 . . -175.7(3)
F72 C72 C73 F73 . . -0.3(5)
C71 C72 C73 F73 . . 178.5(3)
F72 C72 C73 C74 . . 179.7(3)
C71 C72 C73 C74 . . -1.5(6)
F73 C73 C74 F74 . . -1.2(5)
C72 C73 C74 F74 . . 178.8(3)
F73 C73 C74 C75 . . -179.6(3)
C72 C73 C74 C75 . . 0.4(6)
F74 C74 C75 F75 . . 0.5(6)
C73 C74 C75 F75 . . 179.0(3)
F74 C74 C75 C76 . . -177.3(3)
C73 C74 C75 C76 . . 1.2(6)
C72 C71 C76 F76 . . -176.6(3)
B1 C71 C76 F76 . . -0.4(6)
C72 C71 C76 C75 . . 0.8(5)
B1 C71 C76 C75 . . 177.0(4)
C74 C75 C76 F76 . . 175.7(3)
F75 C75 C76 F76 . . -2.1(5)
C74 C75 C76 C71 . . -1.8(6)
F75 C75 C76 C71 . . -179.7(3)
O1A C41A C42A C43A . . 179.9(3)
C43A C41A C42A C43A 2_767 . -0.6(6)
C41A C42A C43A C41A . 2_767 0.6(6)
O1A B1A C51A C56A . . 0.7(5)
C71A B1A C51A C56A . . -121.5(4)
C61A B1A C51A C56A . . 112.3(4)
O1A B1A C51A C52A . . -177.5(3)
C71A B1A C51A C52A . . 60.3(4)
C61A B1A C51A C52A . . -65.9(4)
C56A C51A C52A F52A . . -179.0(3)
B1A C51A C52A F52A . . -0.6(5)
C56A C51A C52A C53A . . 2.0(5)
B1A C51A C52A C53A . . -179.6(3)
F52A C52A C53A F53A . . -1.3(5)
C51A C52A C53A F53A . . 177.7(3)
F52A C52A C53A C54A . . -179.6(3)
C51A C52A C53A C54A . . -0.6(6)
F53A C53A C54A F54A . . 2.2(5)
C52A C53A C54A F54A . . -179.5(3)
F53A C53A C54A C55A . . -178.8(3)
C52A C53A C54A C55A . . -0.5(5)
F54A C54A C55A F55A . . -0.4(5)
C53A C54A C55A F55A . . -179.4(3)
F54A C54A C55A C56A . . 179.0(3)
C53A C54A C55A C56A . . 0.0(6)
C52A C51A C56A F56A . . 177.7(3)
B1A C51A C56A F56A . . -0.6(6)
C52A C51A C56A C55A . . -2.5(5)
B1A C51A C56A C55A . . 179.3(4)
F55A C55A C56A F56A . . 0.9(5)
C54A C55A C56A F56A . . -178.6(3)
F55A C55A C56A C51A . . -179.0(3)
C54A C55A C56A C51A . . 1.6(6)
O1A B1A C61A C66A . . -130.3(4)
C71A B1A C61A C66A . . -16.1(5)
C51A B1A C61A C66A . . 111.4(4)
O1A B1A C61A C62A . . 47.9(4)
C71A B1A C61A C62A . . 162.2(3)
C51A B1A C61A C62A . . -70.3(4)
C66A C61A C62A F62A . . -176.6(3)
B1A C61A C62A F62A . . 4.9(5)
C66A C61A C62A C63A . . 2.4(5)
B1A C61A C62A C63A . . -176.1(3)
F62A C62A C63A F63A . . -0.6(5)
C61A C62A C63A F63A . . -179.6(3)
F62A C62A C63A C64A . . 179.1(3)
C61A C62A C63A C64A . . 0.1(6)
F63A C63A C64A F64A . . -1.8(5)
C62A C63A C64A F64A . . 178.5(3)
F63A C63A C64A C65A . . 178.4(3)
C62A C63A C64A C65A . . -1.3(6)
F64A C64A C65A F65A . . 2.0(5)
C63A C64A C65A F65A . . -178.3(3)
F64A C64A C65A C66A . . -179.8(3)
C63A C64A C65A C66A . . -0.1(5)
F65A C65A C66A F66A . . 0.6(5)
C64A C65A C66A F66A . . -177.6(3)
F65A C65A C66A C61A . . -178.9(3)
C64A C65A C66A C61A . . 2.9(6)
C62A C61A C66A F66A . . 176.6(3)
B1A C61A C66A F66A . . -5.1(5)
C62A C61A C66A C65A . . -3.9(5)
B1A C61A C66A C65A . . 174.5(3)
O1A B1A C71A C72A . . -120.5(4)
C51A B1A C71A C72A . . 4.7(6)
C61A B1A C71A C72A . . 127.9(4)
O1A B1A C71A C76A . . 58.8(4)
C51A B1A C71A C76A . . -175.9(3)
C61A B1A C71A C76A . . -52.8(5)
C76A C71A C72A F72A . . -175.8(3)
B1A C71A C72A F72A . . 3.6(6)
C76A C71A C72A C73A . . 2.9(6)
B1A C71A C72A C73A . . -177.7(4)
F72A C72A C73A F73A . . -0.3(5)
C71A C72A C73A F73A . . -179.1(3)
F72A C72A C73A C74A . . 178.0(3)
C71A C72A C73A C74A . . -0.7(6)
F73A C73A C74A F74A . . -1.0(6)
C72A C73A C74A F74A . . -179.4(3)
F73A C73A C74A C75A . . 176.9(4)
C72A C73A C74A C75A . . -1.5(6)
F74A C74A C75A F75A . . -0.8(6)
C73A C74A C75A F75A . . -178.7(4)
F74A C74A C75A C76A . . 179.1(4)
C73A C74A C75A C76A . . 1.2(6)
F75A C75A C76A F76A . . -0.6(6)
C74A C75A C76A F76A . . 179.5(4)
F75A C75A C76A C71A . . -178.8(4)
C74A C75A C76A C71A . . 1.3(7)
C72A C71A C76A F76A . . 178.6(3)
B1A C71A C76A F76A . . -0.8(5)
C72A C71A C76A C75A . . -3.2(6)
B1A C71A C76A C75A . . 177.3(4)
C43 C41 O1 B1 2_566 . -163.4(3)
C42 C41 O1 B1 . . 17.0(6)
C51 B1 O1 C41 . . -75.2(4)
C71 B1 O1 C41 . . 50.8(5)
C61 B1 O1 C41 . . 169.2(3)
C42A C41A O1A B1A . . -165.6(3)
C43A C41A O1A B1A 2_767 . 14.9(6)
C71A B1A O1A C41A . . 50.5(4)
C51A B1A O1A C41A . . -76.3(4)
C61A B1A O1A C41A . . 169.2(3)
