#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:43:39 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179860 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/56/7015651.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_7015651
loop_
_publ_author_name
'Tricas, Hugo'
'Colon, Marta'
'Ellis, David'
'Macgregor, Stuart A.'
'McKay, David'
'Rosair, Georgina M.'
'Welch, Alan J.'
'Glukhov, Ivan V.'
'Rossi, Fulvio'
'Laschi, Franco'
'Zanello, Piero'
_publ_section_title
;
 Spectroscopic, structural, computational and (spectro)electrochemical
 studies of icosahedral carboranes bearing fluorinated aryl groups.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4200
_journal_page_last               4211
_journal_paper_doi               10.1039/c0dt01798a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C15 H15 B10 F7'
_chemical_formula_sum            'C15 H15 B10 F7'
_chemical_formula_weight         436.37
_chemical_name_common            x82839
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.887(5)
_cell_angle_beta                 98.662(5)
_cell_angle_gamma                91.230(5)
_cell_formula_units_Z            2
_cell_length_a                   7.1669(11)
_cell_length_b                   10.7348(15)
_cell_length_c                   13.205(2)
_cell_measurement_reflns_used    42
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.13
_cell_measurement_theta_min      3.38
_cell_volume                     981.4(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4547
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_T_max  0.9780
_exptl_absorpt_correction_T_min  0.5777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.78
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         4547
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_gt           0.0614
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0550P)²+1.4809P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1414
_refine_ls_wR_factor_ref         0.1662
_reflns_number_gt                3008
_reflns_number_total             4547
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01798a.txt
_cod_data_source_block           x82696
_cod_original_cell_volume        981.3(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7015651
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6930(4) 0.6283(3) 0.6944(2) 0.0250(6) Uani 1 1 d . A .
C2 C 0.7610(5) 0.7056(3) 0.8230(2) 0.0405(9) Uani 1 1 d . . .
B3 B 0.5248(5) 0.6635(4) 0.7764(3) 0.0347(8) Uani 1 1 d . A .
H3 H 0.4153 0.7349 0.7670 0.042 Uiso 1 1 calc R . .
B4 B 0.5187(5) 0.5147(3) 0.6866(3) 0.0258(7) Uani 1 1 d . . .
H4 H 0.4031 0.4862 0.6177 0.031 Uiso 1 1 calc R A .
B5 B 0.7548(5) 0.4732(3) 0.6786(3) 0.0290(7) Uani 1 1 d . A .
H5 H 0.7958 0.4175 0.6045 0.035 Uiso 1 1 calc R . .
B6 B 0.9070(5) 0.5961(4) 0.7638(3) 0.0403(9) Uani 1 1 d . A .
H6 H 1.0484 0.6229 0.7458 0.048 Uiso 1 1 calc R . .
B7 B 0.6317(7) 0.6431(4) 0.9009(3) 0.0492(12) Uani 1 1 d . A .
H7 H 0.5919 0.7005 0.9747 0.059 Uiso 1 1 calc R . .
B8 B 0.4774(5) 0.5208(4) 0.8165(3) 0.0372(9) Uani 1 1 d . A .
H8 H 0.3343 0.4961 0.8335 0.045 Uiso 1 1 calc R . .
B9 B 0.6230(5) 0.4029(3) 0.7573(3) 0.0299(7) Uani 1 1 d . A .
H9 H 0.5774 0.2991 0.7353 0.036 Uiso 1 1 calc R . .
B10 B 0.8621(5) 0.4550(3) 0.8054(3) 0.0354(8) Uani 1 1 d . . .
H10 H 0.9753 0.3863 0.8157 0.043 Uiso 1 1 calc R A .
B11 B 0.8670(7) 0.6020(4) 0.8934(3) 0.0493(12) Uani 1 1 d . A .
H11 H 0.9830 0.6319 0.9618 0.059 Uiso 1 1 calc R . .
B12 B 0.6891(6) 0.4812(3) 0.8904(3) 0.0352(8) Uani 1 1 d . A .
H12 H 0.6856 0.4300 0.9560 0.042 Uiso 1 1 calc R . .
C11 C 0.7015(4) 0.6992(2) 0.6074(2) 0.0238(6) Uani 1 1 d . . .
C12 C 0.5463(3) 0.7612(3) 0.5664(2) 0.0216(6) Uani 1 1 d . A .
F12 F 0.3796(2) 0.75581(16) 0.59913(13) 0.0270(4) Uani 1 1 d . . .
C13 C 0.5529(4) 0.8261(3) 0.4867(2) 0.0221(6) Uani 1 1 d . . .
F13 F 0.3954(2) 0.88085(16) 0.45402(12) 0.0265(4) Uani 1 1 d . A .
C14 C 0.7141(4) 0.8350(3) 0.4426(2) 0.0247(6) Uani 1 1 d . A .
C15 C 0.8661(4) 0.7702(3) 0.4796(3) 0.0313(7) Uani 1 1 d . . .
F15 F 1.0245(2) 0.77105(18) 0.43746(17) 0.0437(5) Uani 1 1 d . A .
C16 C 0.8587(4) 0.7032(3) 0.5568(3) 0.0320(7) Uani 1 1 d . A .
F16 F 1.0123(2) 0.63858(19) 0.57919(18) 0.0482(6) Uani 1 1 d . . .
C17 C 0.7344(4) 0.9034(3) 0.3562(2) 0.0300(6) Uani 1 1 d . . .
F17 F 0.7685(3) 0.82235(18) 0.27029(16) 0.0443(5) Uani 1 1 d . A .
F18 F 0.5809(2) 0.96311(17) 0.32765(14) 0.0352(4) Uani 1 1 d . A .
F19 F 0.8784(2) 0.99144(17) 0.38471(16) 0.0403(5) Uani 1 1 d . A .
C21 C 0.8430(8) 0.8431(5) 0.8382(3) 0.0303(10) Uani 0.797(5) 1 d P A -1
C22 C 0.7198(7) 0.9413(4) 0.8329(3) 0.0446(12) Uani 0.797(5) 1 d P A -1
H22 H 0.5873 0.9221 0.8164 0.053 Uiso 0.797(5) 1 calc PR A -1
C23 C 0.7900(11) 1.0676(4) 0.8516(4) 0.0570(17) Uani 0.797(5) 1 d P A -1
H23 H 0.7053 1.1339 0.8477 0.068 Uiso 0.797(5) 1 calc PR A -1
C24 C 0.9824(10) 1.0963(5) 0.8759(3) 0.0505(15) Uani 0.797(5) 1 d P A -1
H24 H 1.0307 1.1821 0.8882 0.061 Uiso 0.797(5) 1 calc PR A -1
C25 C 1.1029(8) 0.9998(4) 0.8821(3) 0.0467(13) Uani 0.797(5) 1 d P A -1
H25 H 1.2351 1.0197 0.9001 0.056 Uiso 0.797(5) 1 calc PR A -1
C26 C 1.0353(7) 0.8737(4) 0.8627(3) 0.0357(10) Uani 0.797(5) 1 d P A -1
H26 H 1.1214 0.8081 0.8662 0.043 Uiso 0.797(5) 1 calc PR A -1
C21A C 0.740(2) 0.8489(13) 0.8701(11) 0.022(3) Uani 0.203(5) 1 d P A -2
C22A C 0.603(2) 0.9193(14) 0.9257(13) 0.032(4) Uani 0.203(5) 1 d P A -2
H22A H 0.4992 0.8763 0.9437 0.039 Uiso 0.203(5) 1 calc PR A -2
C23A C 0.625(2) 1.0484(16) 0.9512(14) 0.040(4) Uani 0.203(5) 1 d P A -2
H23A H 0.5375 1.0943 0.9895 0.048 Uiso 0.203(5) 1 calc PR A -2
C24A C 0.769(2) 1.1168(15) 0.9247(13) 0.037(4) Uani 0.203(5) 1 d P A -2
H24A H 0.7767 1.2073 0.9421 0.044 Uiso 0.203(5) 1 calc PR A -2
C25A C 0.896(3) 1.053(2) 0.8740(15) 0.032(4) Uani 0.203(5) 1 d PU A -2
H25A H 0.9968 1.0993 0.8567 0.038 Uiso 0.203(5) 1 calc PR A -2
C26A C 0.887(2) 0.914(2) 0.8439(11) 0.029(4) Uani 0.203(5) 1 d P A -2
H26A H 0.9794 0.8697 0.8076 0.035 Uiso 0.203(5) 1 calc PR A -2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 C1 B4 121.7(2) . . ?
C11 C1 B5 119.9(2) . . ?
B4 C1 B5 62.54(19) . . ?
C11 C1 C2 119.9(2) . . ?
B4 C1 C2 109.8(2) . . ?
B5 C1 C2 109.7(2) . . ?
C11 C1 B3 119.9(2) . . ?
B4 C1 B3 62.2(2) . . ?
B5 C1 B3 113.0(2) . . ?
C2 C1 B3 60.0(2) . . ?
C11 C1 B6 117.5(3) . . ?
B4 C1 B6 112.6(2) . . ?
B5 C1 B6 61.84(19) . . ?
C2 C1 B6 60.1(2) . . ?
B3 C1 B6 111.1(2) . . ?
C21 C2 C21A 33.8(6) . . ?
C21 C2 B7 128.6(3) . . ?
C21A C2 B7 97.7(7) . . ?
C21 C2 B11 121.1(3) . . ?
C21A C2 B11 123.7(5) . . ?
B7 C2 B11 62.1(3) . . ?
C21 C2 C1 114.8(3) . . ?
C21A C2 C1 126.6(5) . . ?
B7 C2 C1 109.5(2) . . ?
B11 C2 C1 109.6(2) . . ?
C21 C2 B3 122.1(3) . . ?
C21A C2 B3 98.0(6) . . ?
B7 C2 B3 61.8(2) . . ?
B11 C2 B3 112.5(3) . . ?
C1 C2 B3 60.40(17) . . ?
C21 C2 B6 111.4(3) . . ?
C21A C2 B6 144.9(8) . . ?
B7 C2 B6 112.3(3) . . ?
B11 C2 B6 61.6(2) . . ?
C1 C2 B6 60.61(19) . . ?
B3 C2 B6 111.8(2) . . ?
C2 B3 C1 59.57(19) . . ?
C2 B3 B8 106.1(2) . . ?
C1 B3 B8 105.5(2) . . ?
C2 B3 B7 58.5(2) . . ?
C1 B3 B7 106.2(3) . . ?
B8 B3 B7 60.5(2) . . ?
C2 B3 B4 106.1(2) . . ?
C1 B3 B4 58.03(17) . . ?
B8 B3 B4 60.1(2) . . ?
B7 B3 B4 108.1(3) . . ?
C2 B3 H3 123.2 . . ?
C1 B3 H3 123.5 . . ?
B8 B3 H3 122.4 . . ?
B7 B3 H3 121.9 . . ?
B4 B3 H3 122.3 . . ?
C1 B4 B8 106.5(2) . . ?
C1 B4 B5 58.92(17) . . ?
B8 B4 B5 108.6(2) . . ?
C1 B4 B3 59.7(2) . . ?
B8 B4 B3 59.6(2) . . ?
B5 B4 B3 108.1(2) . . ?
C1 B4 B9 105.6(2) . . ?
B8 B4 B9 60.5(2) . . ?
B5 B4 B9 59.77(19) . . ?
B3 B4 B9 107.6(2) . . ?
C1 B4 H4 123.5 . . ?
B8 B4 H4 121.7 . . ?
B5 B4 H4 121.5 . . ?
B3 B4 H4 121.7 . . ?
B9 B4 H4 122.4 . . ?
C1 B5 B9 105.7(2) . . ?
C1 B5 B4 58.55(17) . . ?
B9 B5 B4 60.26(19) . . ?
C1 B5 B6 59.99(18) . . ?
B9 B5 B6 107.3(3) . . ?
B4 B5 B6 107.9(2) . . ?
C1 B5 B10 105.7(2) . . ?
B9 B5 B10 59.8(2) . . ?
B4 B5 B10 107.7(2) . . ?
B6 B5 B10 59.0(2) . . ?
C1 B5 H5 123.6 . . ?
B9 B5 H5 122.3 . . ?
B4 B5 H5 121.7 . . ?
B6 B5 H5 121.8 . . ?
B10 B5 H5 122.6 . . ?
C2 B6 C1 59.30(17) . . ?
C2 B6 B10 105.4(3) . . ?
C1 B6 B10 105.6(3) . . ?
C2 B6 B11 58.5(2) . . ?
C1 B6 B11 106.1(3) . . ?
B10 B6 B11 59.8(2) . . ?
C2 B6 B5 106.1(2) . . ?
C1 B6 B5 58.17(17) . . ?
B10 B6 B5 60.8(2) . . ?
B11 B6 B5 108.4(3) . . ?
C2 B6 H6 123.5 . . ?
C1 B6 H6 123.5 . . ?
B10 B6 H6 122.7 . . ?
B11 B6 H6 122.0 . . ?
B5 B6 H6 121.8 . . ?
C2 B7 B11 59.1(2) . . ?
C2 B7 B3 59.7(2) . . ?
B11 B7 B3 108.3(3) . . ?
C2 B7 B8 106.4(3) . . ?
B11 B7 B8 108.6(3) . . ?
B3 B7 B8 59.7(2) . . ?
C2 B7 B12 106.9(3) . . ?
B11 B7 B12 60.7(2) . . ?
B3 B7 B12 108.5(3) . . ?
B8 B7 B12 60.3(2) . . ?
C2 B7 H7 123.2 . . ?
B11 B7 H7 121.3 . . ?
B3 B7 H7 121.5 . . ?
B8 B7 H7 122.0 . . ?
B12 B7 H7 121.5 . . ?
B3 B8 B4 60.4(2) . . ?
B3 B8 B7 59.8(2) . . ?
B4 B8 B7 107.8(3) . . ?
B3 B8 B12 108.2(3) . . ?
B4 B8 B12 108.0(3) . . ?
B7 B8 B12 59.9(2) . . ?
B3 B8 B9 107.8(3) . . ?
B4 B8 B9 59.90(19) . . ?
B7 B8 B9 106.9(3) . . ?
B12 B8 B9 59.47(19) . . ?
B3 B8 H8 121.5 . . ?
B4 B8 H8 121.5 . . ?
B7 B8 H8 122.2 . . ?
B12 B8 H8 121.7 . . ?
B9 B8 H8 122.4 . . ?
B5 B9 B10 60.5(2) . . ?
B5 B9 B12 109.3(3) . . ?
B10 B9 B12 60.4(2) . . ?
B5 B9 B4 59.97(18) . . ?
B10 B9 B4 108.1(2) . . ?
B12 B9 B4 108.3(2) . . ?
B5 B9 B8 108.0(2) . . ?
B10 B9 B8 107.9(3) . . ?
B12 B9 B8 60.2(2) . . ?
B4 B9 B8 59.58(19) . . ?
B5 B9 H9 121.2 . . ?
B10 B9 H9 121.5 . . ?
B12 B9 H9 121.0 . . ?
B4 B9 H9 121.9 . . ?
B8 B9 H9 122.0 . . ?
B11 B10 B6 60.5(2) . . ?
B11 B10 B9 108.4(3) . . ?
B6 B10 B9 108.1(2) . . ?
B11 B10 B12 60.8(2) . . ?
B6 B10 B12 109.2(3) . . ?
B9 B10 B12 59.8(2) . . ?
B11 B10 B5 108.6(2) . . ?
B6 B10 B5 60.2(2) . . ?
B9 B10 B5 59.67(19) . . ?
B12 B10 B5 108.2(2) . . ?
B11 B10 H10 121.1 . . ?
B6 B10 H10 121.2 . . ?
B9 B10 H10 122.0 . . ?
B12 B10 H10 121.2 . . ?
B5 B10 H10 121.7 . . ?
C2 B11 B10 106.4(3) . . ?
C2 B11 B7 58.8(2) . . ?
B10 B11 B7 108.2(3) . . ?
C2 B11 B6 59.8(2) . . ?
B10 B11 B6 59.8(2) . . ?
B7 B11 B6 108.1(2) . . ?
C2 B11 B12 106.1(3) . . ?
B10 B11 B12 60.4(2) . . ?
B7 B11 B12 60.0(2) . . ?
B6 B11 B12 108.3(3) . . ?
C2 B11 H11 123.4 . . ?
B10 B11 H11 121.9 . . ?
B7 B11 H11 121.7 . . ?
B6 B11 H11 121.4 . . ?
B12 B11 H11 121.9 . . ?
B9 B12 B7 107.5(2) . . ?
B9 B12 B10 59.7(2) . . ?
B7 B12 B10 106.3(3) . . ?
B9 B12 B8 60.3(2) . . ?
B7 B12 B8 59.8(2) . . ?
B10 B12 B8 107.5(3) . . ?
B9 B12 B11 106.7(3) . . ?
B7 B12 B11 59.3(2) . . ?
B10 B12 B11 58.8(2) . . ?
B8 B12 B11 107.1(3) . . ?
B9 B12 H12 121.9 . . ?
B7 B12 H12 122.4 . . ?
B10 B12 H12 122.6 . . ?
B8 B12 H12 121.7 . . ?
B11 B12 H12 122.8 . . ?
C16 C11 C12 114.1(3) . . ?
C16 C11 C1 123.5(2) . . ?
C12 C11 C1 122.3(2) . . ?
F12 C12 C13 115.7(2) . . ?
F12 C12 C11 121.6(3) . . ?
C13 C12 C11 122.6(3) . . ?
F13 C13 C14 121.1(3) . . ?
F13 C13 C12 117.0(2) . . ?
C14 C13 C12 121.9(2) . . ?
C13 C14 C15 116.1(3) . . ?
C13 C14 C17 125.6(2) . . ?
C15 C14 C17 118.3(3) . . ?
F15 C15 C16 118.7(3) . . ?
F15 C15 C14 119.1(3) . . ?
C16 C15 C14 122.2(3) . . ?
F16 C16 C15 115.1(3) . . ?
F16 C16 C11 121.9(3) . . ?
C15 C16 C11 123.0(2) . . ?
F18 C17 F17 106.8(3) . . ?
F18 C17 F19 106.9(2) . . ?
F17 C17 F19 107.3(2) . . ?
F18 C17 C14 113.1(2) . . ?
F17 C17 C14 111.1(2) . . ?
F19 C17 C14 111.3(3) . . ?
C26 C21 C22 118.7(5) . . ?
C26 C21 C2 122.0(4) . . ?
C22 C21 C2 119.2(5) . . ?
C23 C22 C21 120.4(6) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C24 C23 C22 120.1(5) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 119.4(5) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 121.2(5) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C21 C26 C25 120.3(5) . . ?
C21 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26A C21A C22A 119.7(14) . . ?
C26A C21A C2 105.7(15) . . ?
C22A C21A C2 134.5(14) . . ?
C23A C22A C21A 118.1(14) . . ?
C23A C22A H22A 120.9 . . ?
C21A C22A H22A 120.9 . . ?
C22A C23A C24A 123.8(15) . . ?
C22A C23A H23A 118.1 . . ?
C24A C23A H23A 118.1 . . ?
C25A C24A C23A 118.4(17) . . ?
C25A C24A H24A 120.8 . . ?
C23A C24A H24A 120.8 . . ?
C24A C25A C26A 122.6(17) . . ?
C24A C25A H25A 118.7 . . ?
C26A C25A H25A 118.7 . . ?
C21A C26A C25A 117.3(16) . . ?
C21A C26A H26A 121.3 . . ?
C25A C26A H26A 121.3 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C11 1.511(4) . ?
C1 B4 1.704(4) . ?
C1 B5 1.711(4) . ?
C1 C2 1.721(4) . ?
C1 B3 1.735(5) . ?
C1 B6 1.744(4) . ?
C2 C21 1.539(6) . ?
C2 C21A 1.554(14) . ?
C2 B7 1.707(6) . ?
C2 B11 1.712(5) . ?
C2 B3 1.729(5) . ?
C2 B6 1.735(5) . ?
B3 B8 1.763(6) . ?
B3 B7 1.765(5) . ?
B3 B4 1.777(5) . ?
B3 H3 1.1200 . ?
B4 B8 1.772(5) . ?
B4 B5 1.772(5) . ?
B4 B9 1.777(5) . ?
B4 H4 1.1200 . ?
B5 B9 1.769(5) . ?
B5 B6 1.775(5) . ?
B5 B10 1.784(5) . ?
B5 H5 1.1200 . ?
B6 B10 1.753(5) . ?
B6 B11 1.766(7) . ?
B6 H6 1.1200 . ?
B7 B11 1.764(7) . ?
B7 B8 1.776(6) . ?
B7 B12 1.777(5) . ?
B7 H7 1.1200 . ?
B8 B12 1.786(5) . ?
B8 B9 1.788(5) . ?
B8 H8 1.1200 . ?
B9 B10 1.771(5) . ?
B9 B12 1.773(5) . ?
B9 H9 1.1200 . ?
B10 B11 1.753(6) . ?
B10 B12 1.783(6) . ?
B10 H10 1.1200 . ?
B11 B12 1.789(6) . ?
B11 H11 1.1200 . ?
B12 H12 1.1200 . ?
C11 C16 1.397(4) . ?
C11 C12 1.404(4) . ?
C12 F12 1.334(3) . ?
C12 C13 1.383(4) . ?
C13 F13 1.339(3) . ?
C13 C14 1.379(4) . ?
C14 C15 1.386(4) . ?
C14 C17 1.501(4) . ?
C15 F15 1.338(3) . ?
C15 C16 1.370(5) . ?
C16 F16 1.342(3) . ?
C17 F18 1.330(3) . ?
C17 F17 1.338(3) . ?
C17 F19 1.339(3) . ?
C21 C26 1.384(7) . ?
C21 C22 1.396(6) . ?
C22 C23 1.395(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.370(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C21A C26A 1.38(2) . ?
C21A C22A 1.45(2) . ?
C22A C23A 1.36(2) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.38(2) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.33(3) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.46(3) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 C1 C2 C21 -4.9(4) . . . . ?
B4 C1 C2 C21 -153.2(3) . . . . ?
B5 C1 C2 C21 139.9(3) . . . . ?
B3 C1 C2 C21 -114.3(3) . . . . ?
B6 C1 C2 C21 101.6(4) . . . . ?
C11 C1 C2 C21A 32.3(10) . . . . ?
B4 C1 C2 C21A -116.0(9) . . . . ?
B5 C1 C2 C21A 177.1(9) . . . . ?
B3 C1 C2 C21A -77.2(9) . . . . ?
B6 C1 C2 C21A 138.7(9) . . . . ?
C11 C1 C2 B7 148.4(2) . . . . ?
B4 C1 C2 B7 0.1(3) . . . . ?
B5 C1 C2 B7 -66.8(3) . . . . ?
B3 C1 C2 B7 39.0(2) . . . . ?
B6 C1 C2 B7 -105.2(3) . . . . ?
C11 C1 C2 B11 -145.2(3) . . . . ?
B4 C1 C2 B11 66.5(3) . . . . ?
B5 C1 C2 B11 -0.4(4) . . . . ?
B3 C1 C2 B11 105.4(3) . . . . ?
B6 C1 C2 B11 -38.8(3) . . . . ?
C11 C1 C2 B3 109.4(3) . . . . ?
B4 C1 C2 B3 -38.9(2) . . . . ?
B5 C1 C2 B3 -105.8(3) . . . . ?
B6 C1 C2 B3 -144.1(3) . . . . ?
C11 C1 C2 B6 -106.4(3) . . . . ?
B4 C1 C2 B6 105.3(3) . . . . ?
B5 C1 C2 B6 38.4(2) . . . . ?
B3 C1 C2 B6 144.1(3) . . . . ?
C21 C2 B3 C1 102.3(4) . . . . ?
C21A C2 B3 C1 127.8(6) . . . . ?
B7 C2 B3 C1 -137.7(2) . . . . ?
B11 C2 B3 C1 -100.5(3) . . . . ?
B6 C2 B3 C1 -33.4(2) . . . . ?
C21 C2 B3 B8 -158.8(3) . . . . ?
C21A C2 B3 B8 -133.3(6) . . . . ?
B7 C2 B3 B8 -38.9(2) . . . . ?
B11 C2 B3 B8 -1.7(4) . . . . ?
C1 C2 B3 B8 98.9(2) . . . . ?
B6 C2 B3 B8 65.5(3) . . . . ?
C21 C2 B3 B7 -119.9(4) . . . . ?
C21A C2 B3 B7 -94.5(6) . . . . ?
B11 C2 B3 B7 37.2(3) . . . . ?
C1 C2 B3 B7 137.7(2) . . . . ?
B6 C2 B3 B7 104.4(3) . . . . ?
C21 C2 B3 B4 138.4(3) . . . . ?
C21A C2 B3 B4 163.9(6) . . . . ?
B7 C2 B3 B4 -101.6(3) . . . . ?
B11 C2 B3 B4 -64.4(3) . . . . ?
C1 C2 B3 B4 36.1(2) . . . . ?
B6 C2 B3 B4 2.7(3) . . . . ?
C11 C1 B3 C2 -109.4(3) . . . . ?
B4 C1 B3 C2 138.1(2) . . . . ?
B5 C1 B3 C2 100.3(2) . . . . ?
B6 C1 B3 C2 33.0(2) . . . . ?
C11 C1 B3 B8 150.8(2) . . . . ?
B4 C1 B3 B8 38.4(2) . . . . ?
B5 C1 B3 B8 0.5(3) . . . . ?
C2 C1 B3 B8 -99.8(2) . . . . ?
B6 C1 B3 B8 -66.8(3) . . . . ?
C11 C1 B3 B7 -146.1(3) . . . . ?
B4 C1 B3 B7 101.5(3) . . . . ?
B5 C1 B3 B7 63.6(3) . . . . ?
C2 C1 B3 B7 -36.7(2) . . . . ?
B6 C1 B3 B7 -3.7(3) . . . . ?
C11 C1 B3 B4 112.4(3) . . . . ?
B5 C1 B3 B4 -37.9(2) . . . . ?
C2 C1 B3 B4 -138.1(2) . . . . ?
B6 C1 B3 B4 -105.2(3) . . . . ?
C11 C1 B4 B8 -148.1(2) . . . . ?
B5 C1 B4 B8 102.1(3) . . . . ?
C2 C1 B4 B8 -0.4(3) . . . . ?
B3 C1 B4 B8 -38.3(2) . . . . ?
B6 C1 B4 B8 64.4(3) . . . . ?
C11 C1 B4 B5 109.8(3) . . . . ?
C2 C1 B4 B5 -102.5(2) . . . . ?
B3 C1 B4 B5 -140.4(2) . . . . ?
B6 C1 B4 B5 -37.6(3) . . . . ?
C11 C1 B4 B3 -109.7(3) . . . . ?
B5 C1 B4 B3 140.4(2) . . . . ?
C2 C1 B4 B3 37.9(2) . . . . ?
B6 C1 B4 B3 102.8(3) . . . . ?
C11 C1 B4 B9 148.7(2) . . . . ?
B5 C1 B4 B9 38.8(2) . . . . ?
C2 C1 B4 B9 -63.7(3) . . . . ?
B3 C1 B4 B9 -101.6(2) . . . . ?
B6 C1 B4 B9 1.2(3) . . . . ?
C2 B3 B4 C1 -36.8(2) . . . . ?
B8 B3 B4 C1 -136.4(2) . . . . ?
B7 B3 B4 C1 -98.2(3) . . . . ?
C2 B3 B4 B8 99.6(3) . . . . ?
C1 B3 B4 B8 136.4(2) . . . . ?
B7 B3 B4 B8 38.2(3) . . . . ?
C2 B3 B4 B5 -1.8(3) . . . . ?
C1 B3 B4 B5 35.0(2) . . . . ?
B8 B3 B4 B5 -101.4(3) . . . . ?
B7 B3 B4 B5 -63.2(3) . . . . ?
C2 B3 B4 B9 61.4(3) . . . . ?
C1 B3 B4 B9 98.1(2) . . . . ?
B8 B3 B4 B9 -38.2(2) . . . . ?
B7 B3 B4 B9 -0.1(4) . . . . ?
C11 C1 B5 B9 -151.6(2) . . . . ?
B4 C1 B5 B9 -39.1(2) . . . . ?
C2 C1 B5 B9 63.5(3) . . . . ?
B3 C1 B5 B9 -1.3(3) . . . . ?
B6 C1 B5 B9 101.1(3) . . . . ?
C11 C1 B5 B4 -112.6(3) . . . . ?
C2 C1 B5 B4 102.6(3) . . . . ?
B3 C1 B5 B4 37.7(2) . . . . ?
B6 C1 B5 B4 140.2(3) . . . . ?
C11 C1 B5 B6 107.2(3) . . . . ?
B4 C1 B5 B6 -140.2(3) . . . . ?
C2 C1 B5 B6 -37.6(3) . . . . ?
B3 C1 B5 B6 -102.5(3) . . . . ?
C11 C1 B5 B10 146.0(2) . . . . ?
B4 C1 B5 B10 -101.4(3) . . . . ?
C2 C1 B5 B10 1.2(3) . . . . ?
B3 C1 B5 B10 -63.7(3) . . . . ?
B6 C1 B5 B10 38.8(3) . . . . ?
B8 B4 B5 C1 -98.5(3) . . . . ?
B3 B4 B5 C1 -35.4(2) . . . . ?
B9 B4 B5 C1 -135.7(2) . . . . ?
C1 B4 B5 B9 135.7(2) . . . . ?
B8 B4 B5 B9 37.2(2) . . . . ?
B3 B4 B5 B9 100.3(3) . . . . ?
C1 B4 B5 B6 35.6(2) . . . . ?
B8 B4 B5 B6 -62.9(3) . . . . ?
B3 B4 B5 B6 0.2(3) . . . . ?
B9 B4 B5 B6 -100.1(3) . . . . ?
C1 B4 B5 B10 97.9(3) . . . . ?
B8 B4 B5 B10 -0.6(3) . . . . ?
B3 B4 B5 B10 62.5(3) . . . . ?
B9 B4 B5 B10 -37.8(2) . . . . ?
C21 C2 B6 C1 -107.3(3) . . . . ?
C21A C2 B6 C1 -112.9(9) . . . . ?
B7 C2 B6 C1 100.6(3) . . . . ?
B11 C2 B6 C1 137.9(3) . . . . ?
B3 C2 B6 C1 33.3(2) . . . . ?
C21 C2 B6 B10 153.4(3) . . . . ?
C21A C2 B6 B10 147.8(9) . . . . ?
B7 C2 B6 B10 1.3(3) . . . . ?
B11 C2 B6 B10 38.7(3) . . . . ?
C1 C2 B6 B10 -99.3(3) . . . . ?
B3 C2 B6 B10 -66.0(3) . . . . ?
C21 C2 B6 B11 114.8(3) . . . . ?
C21A C2 B6 B11 109.2(10) . . . . ?
B7 C2 B6 B11 -37.3(3) . . . . ?
C1 C2 B6 B11 -137.9(3) . . . . ?
B3 C2 B6 B11 -104.7(3) . . . . ?
C21 C2 B6 B5 -143.2(3) . . . . ?
C21A C2 B6 B5 -148.8(9) . . . . ?
B7 C2 B6 B5 64.7(3) . . . . ?
B11 C2 B6 B5 102.0(3) . . . . ?
C1 C2 B6 B5 -35.9(2) . . . . ?
B3 C2 B6 B5 -2.6(4) . . . . ?
C11 C1 B6 C2 110.5(3) . . . . ?
B4 C1 B6 C2 -100.6(3) . . . . ?
B5 C1 B6 C2 -138.5(3) . . . . ?
B3 C1 B6 C2 -32.9(3) . . . . ?
C11 C1 B6 B10 -150.6(3) . . . . ?
B4 C1 B6 B10 -1.7(4) . . . . ?
B5 C1 B6 B10 -39.6(3) . . . . ?
C2 C1 B6 B10 98.9(3) . . . . ?
B3 C1 B6 B10 65.9(3) . . . . ?
C11 C1 B6 B11 147.0(3) . . . . ?
B4 C1 B6 B11 -64.1(3) . . . . ?
B5 C1 B6 B11 -102.0(3) . . . . ?
C2 C1 B6 B11 36.5(2) . . . . ?
B3 C1 B6 B11 3.6(3) . . . . ?
C11 C1 B6 B5 -111.0(3) . . . . ?
B4 C1 B6 B5 37.9(2) . . . . ?
C2 C1 B6 B5 138.5(3) . . . . ?
B3 C1 B6 B5 105.5(3) . . . . ?
C1 B5 B6 C2 36.4(2) . . . . ?
B9 B5 B6 C2 -62.1(3) . . . . ?
B4 B5 B6 C2 1.4(3) . . . . ?
B10 B5 B6 C2 -98.9(3) . . . . ?
B9 B5 B6 C1 -98.5(2) . . . . ?
B4 B5 B6 C1 -35.0(2) . . . . ?
B10 B5 B6 C1 -135.3(3) . . . . ?
C1 B5 B6 B10 135.3(3) . . . . ?
B9 B5 B6 B10 36.8(2) . . . . ?
B4 B5 B6 B10 100.3(3) . . . . ?
C1 B5 B6 B11 97.9(3) . . . . ?
B9 B5 B6 B11 -0.6(3) . . . . ?
B4 B5 B6 B11 62.9(3) . . . . ?
B10 B5 B6 B11 -37.3(2) . . . . ?
C21 C2 B7 B11 -109.0(4) . . . . ?
C21A C2 B7 B11 -124.2(6) . . . . ?
C1 C2 B7 B11 102.5(3) . . . . ?
B3 C2 B7 B11 140.8(3) . . . . ?
B6 C2 B7 B11 37.1(3) . . . . ?
C21 C2 B7 B3 110.2(4) . . . . ?
C21A C2 B7 B3 95.0(5) . . . . ?
B11 C2 B7 B3 -140.8(3) . . . . ?
C1 C2 B7 B3 -38.3(2) . . . . ?
B6 C2 B7 B3 -103.7(3) . . . . ?
C21 C2 B7 B8 148.8(3) . . . . ?
C21A C2 B7 B8 133.6(6) . . . . ?
B11 C2 B7 B8 -102.2(3) . . . . ?
C1 C2 B7 B8 0.3(3) . . . . ?
B3 C2 B7 B8 38.6(2) . . . . ?
B6 C2 B7 B8 -65.0(3) . . . . ?
C21 C2 B7 B12 -147.9(3) . . . . ?
C21A C2 B7 B12 -163.1(6) . . . . ?
B11 C2 B7 B12 -38.9(2) . . . . ?
C1 C2 B7 B12 63.6(3) . . . . ?
B3 C2 B7 B12 101.9(3) . . . . ?
B6 C2 B7 B12 -1.8(3) . . . . ?
C1 B3 B7 C2 37.1(2) . . . . ?
B8 B3 B7 C2 136.1(3) . . . . ?
B4 B3 B7 C2 98.1(3) . . . . ?
C2 B3 B7 B11 -34.8(3) . . . . ?
C1 B3 B7 B11 2.3(4) . . . . ?
B8 B3 B7 B11 101.3(3) . . . . ?
B4 B3 B7 B11 63.3(4) . . . . ?
C2 B3 B7 B8 -136.1(3) . . . . ?
C1 B3 B7 B8 -99.0(3) . . . . ?
B4 B3 B7 B8 -38.0(3) . . . . ?
C2 B3 B7 B12 -99.2(3) . . . . ?
C1 B3 B7 B12 -62.0(4) . . . . ?
B8 B3 B7 B12 36.9(3) . . . . ?
B4 B3 B7 B12 -1.0(4) . . . . ?
C2 B3 B8 B4 -99.6(3) . . . . ?
C1 B3 B8 B4 -37.4(2) . . . . ?
B7 B3 B8 B4 -137.5(3) . . . . ?
C2 B3 B8 B7 38.0(3) . . . . ?
C1 B3 B8 B7 100.1(3) . . . . ?
B4 B3 B8 B7 137.5(3) . . . . ?
C2 B3 B8 B12 1.3(3) . . . . ?
C1 B3 B8 B12 63.4(3) . . . . ?
B7 B3 B8 B12 -36.7(3) . . . . ?
B4 B3 B8 B12 100.8(3) . . . . ?
C2 B3 B8 B9 -61.6(3) . . . . ?
C1 B3 B8 B9 0.6(3) . . . . ?
B7 B3 B8 B9 -99.5(3) . . . . ?
B4 B3 B8 B9 38.0(2) . . . . ?
C1 B4 B8 B3 38.4(2) . . . . ?
B5 B4 B8 B3 100.5(3) . . . . ?
B9 B4 B8 B3 137.4(3) . . . . ?
C1 B4 B8 B7 0.6(3) . . . . ?
B5 B4 B8 B7 62.7(3) . . . . ?
B3 B4 B8 B7 -37.8(2) . . . . ?
B9 B4 B8 B7 99.5(3) . . . . ?
C1 B4 B8 B12 -62.7(3) . . . . ?
B5 B4 B8 B12 -0.6(4) . . . . ?
B3 B4 B8 B12 -101.1(3) . . . . ?
B9 B4 B8 B12 36.3(2) . . . . ?
C1 B4 B8 B9 -98.9(2) . . . . ?
B5 B4 B8 B9 -36.9(2) . . . . ?
B3 B4 B8 B9 -137.4(3) . . . . ?
C2 B7 B8 B3 -38.6(2) . . . . ?
B11 B7 B8 B3 -100.8(3) . . . . ?
B12 B7 B8 B3 -139.0(3) . . . . ?
C2 B7 B8 B4 -0.5(3) . . . . ?
B11 B7 B8 B4 -62.8(3) . . . . ?
B3 B7 B8 B4 38.1(2) . . . . ?
B12 B7 B8 B4 -100.9(3) . . . . ?
C2 B7 B8 B12 100.4(3) . . . . ?
B11 B7 B8 B12 38.2(3) . . . . ?
B3 B7 B8 B12 139.0(3) . . . . ?
C2 B7 B8 B9 62.5(3) . . . . ?
B11 B7 B8 B9 0.3(4) . . . . ?
B3 B7 B8 B9 101.1(3) . . . . ?
B12 B7 B8 B9 -37.9(3) . . . . ?
C1 B5 B9 B10 -99.3(3) . . . . ?
B4 B5 B9 B10 -137.5(2) . . . . ?
B6 B5 B9 B10 -36.4(2) . . . . ?
C1 B5 B9 B12 -62.3(3) . . . . ?
B4 B5 B9 B12 -100.5(3) . . . . ?
B6 B5 B9 B12 0.6(3) . . . . ?
B10 B5 B9 B12 37.0(2) . . . . ?
C1 B5 B9 B4 38.3(2) . . . . ?
B6 B5 B9 B4 101.1(2) . . . . ?
B10 B5 B9 B4 137.5(2) . . . . ?
C1 B5 B9 B8 1.6(3) . . . . ?
B4 B5 B9 B8 -36.6(2) . . . . ?
B6 B5 B9 B8 64.5(3) . . . . ?
B10 B5 B9 B8 100.9(3) . . . . ?
C1 B4 B9 B5 -38.4(2) . . . . ?
B8 B4 B9 B5 -138.8(3) . . . . ?
B3 B4 B9 B5 -101.0(3) . . . . ?
C1 B4 B9 B10 -0.2(3) . . . . ?
B8 B4 B9 B10 -100.6(3) . . . . ?
B5 B4 B9 B10 38.2(2) . . . . ?
B3 B4 B9 B10 -62.8(3) . . . . ?
C1 B4 B9 B12 63.7(3) . . . . ?
B8 B4 B9 B12 -36.7(3) . . . . ?
B5 B4 B9 B12 102.2(3) . . . . ?
B3 B4 B9 B12 1.1(3) . . . . ?
C1 B4 B9 B8 100.4(3) . . . . ?
B5 B4 B9 B8 138.8(3) . . . . ?
B3 B4 B9 B8 37.8(3) . . . . ?
B3 B8 B9 B5 -1.4(3) . . . . ?
B4 B8 B9 B5 36.8(2) . . . . ?
B7 B8 B9 B5 -64.4(3) . . . . ?
B12 B8 B9 B5 -102.4(3) . . . . ?
B3 B8 B9 B10 62.6(3) . . . . ?
B4 B8 B9 B10 100.8(3) . . . . ?
B7 B8 B9 B10 -0.4(3) . . . . ?
B12 B8 B9 B10 -38.4(3) . . . . ?
B3 B8 B9 B12 101.0(3) . . . . ?
B4 B8 B9 B12 139.2(3) . . . . ?
B7 B8 B9 B12 38.1(3) . . . . ?
B3 B8 B9 B4 -38.2(2) . . . . ?
B7 B8 B9 B4 -101.2(3) . . . . ?
B12 B8 B9 B4 -139.2(3) . . . . ?
C2 B6 B10 B11 -38.1(2) . . . . ?
C1 B6 B10 B11 -99.9(3) . . . . ?
B5 B6 B10 B11 -138.2(3) . . . . ?
C2 B6 B10 B9 63.2(3) . . . . ?
C1 B6 B10 B9 1.5(4) . . . . ?
B11 B6 B10 B9 101.3(3) . . . . ?
B5 B6 B10 B9 -36.9(2) . . . . ?
C2 B6 B10 B12 -0.3(3) . . . . ?
C1 B6 B10 B12 -62.1(3) . . . . ?
B11 B6 B10 B12 37.8(3) . . . . ?
B5 B6 B10 B12 -100.4(3) . . . . ?
C2 B6 B10 B5 100.1(2) . . . . ?
C1 B6 B10 B5 38.4(2) . . . . ?
B11 B6 B10 B5 138.2(3) . . . . ?
B5 B9 B10 B11 101.2(3) . . . . ?
B12 B9 B10 B11 -38.0(3) . . . . ?
B4 B9 B10 B11 63.3(3) . . . . ?
B8 B9 B10 B11 0.3(4) . . . . ?
B5 B9 B10 B6 37.2(3) . . . . ?
B12 B9 B10 B6 -102.1(3) . . . . ?
B4 B9 B10 B6 -0.8(4) . . . . ?
B8 B9 B10 B6 -63.8(3) . . . . ?
B5 B9 B10 B12 139.2(2) . . . . ?
B4 B9 B10 B12 101.3(3) . . . . ?
B8 B9 B10 B12 38.3(2) . . . . ?
B12 B9 B10 B5 -139.2(2) . . . . ?
B4 B9 B10 B5 -37.9(2) . . . . ?
B8 B9 B10 B5 -100.9(3) . . . . ?
C1 B5 B10 B11 -1.6(4) . . . . ?
B9 B5 B10 B11 -100.9(3) . . . . ?
B4 B5 B10 B11 -62.9(3) . . . . ?
B6 B5 B10 B11 37.7(3) . . . . ?
C1 B5 B10 B6 -39.3(2) . . . . ?
B9 B5 B10 B6 -138.6(3) . . . . ?
B4 B5 B10 B6 -100.6(3) . . . . ?
C1 B5 B10 B9 99.3(2) . . . . ?
B4 B5 B10 B9 38.0(2) . . . . ?
B6 B5 B10 B9 138.6(3) . . . . ?
C1 B5 B10 B12 62.9(3) . . . . ?
B9 B5 B10 B12 -36.5(2) . . . . ?
B4 B5 B10 B12 1.5(3) . . . . ?
B6 B5 B10 B12 102.1(3) . . . . ?
C21 C2 B11 B10 -138.0(4) . . . . ?
C21A C2 B11 B10 -178.1(9) . . . . ?
B7 C2 B11 B10 101.7(3) . . . . ?
C1 C2 B11 B10 -0.6(4) . . . . ?
B3 C2 B11 B10 64.6(4) . . . . ?
B6 C2 B11 B10 -38.9(3) . . . . ?
C21 C2 B11 B7 120.3(4) . . . . ?
C21A C2 B11 B7 80.2(9) . . . . ?
C1 C2 B11 B7 -102.3(3) . . . . ?
B3 C2 B11 B7 -37.1(3) . . . . ?
B6 C2 B11 B7 -140.6(3) . . . . ?
C21 C2 B11 B6 -99.1(4) . . . . ?
C21A C2 B11 B6 -139.2(9) . . . . ?
B7 C2 B11 B6 140.6(3) . . . . ?
C1 C2 B11 B6 38.3(3) . . . . ?
B3 C2 B11 B6 103.5(3) . . . . ?
C21 C2 B11 B12 158.8(4) . . . . ?
C21A C2 B11 B12 118.6(9) . . . . ?
B7 C2 B11 B12 38.4(3) . . . . ?
C1 C2 B11 B12 -63.8(4) . . . . ?
B3 C2 B11 B12 1.4(4) . . . . ?
B6 C2 B11 B12 -102.1(3) . . . . ?
B6 B10 B11 C2 38.9(3) . . . . ?
B9 B10 B11 C2 -62.0(4) . . . . ?
B12 B10 B11 C2 -99.6(3) . . . . ?
B5 B10 B11 C2 1.3(4) . . . . ?
B6 B10 B11 B7 100.8(3) . . . . ?
B9 B10 B11 B7 -0.1(4) . . . . ?
B12 B10 B11 B7 -37.7(3) . . . . ?
B5 B10 B11 B7 63.2(4) . . . . ?
B9 B10 B11 B6 -100.9(3) . . . . ?
B12 B10 B11 B6 -138.5(3) . . . . ?
B5 B10 B11 B6 -37.6(3) . . . . ?
B6 B10 B11 B12 138.5(3) . . . . ?
B9 B10 B11 B12 37.6(2) . . . . ?
B5 B10 B11 B12 100.9(3) . . . . ?
B3 B7 B11 C2 35.1(3) . . . . ?
B8 B7 B11 C2 98.4(3) . . . . ?
B12 B7 B11 C2 136.4(3) . . . . ?
C2 B7 B11 B10 -98.5(3) . . . . ?
B3 B7 B11 B10 -63.4(4) . . . . ?
B8 B7 B11 B10 -0.1(4) . . . . ?
B12 B7 B11 B10 37.9(3) . . . . ?
C2 B7 B11 B6 -35.3(3) . . . . ?
B3 B7 B11 B6 -0.2(4) . . . . ?
B8 B7 B11 B6 63.1(4) . . . . ?
B12 B7 B11 B6 101.1(3) . . . . ?
C2 B7 B11 B12 -136.4(3) . . . . ?
B3 B7 B11 B12 -101.3(3) . . . . ?
B8 B7 B11 B12 -38.0(3) . . . . ?
C1 B6 B11 C2 -36.9(2) . . . . ?
B10 B6 B11 C2 -135.8(3) . . . . ?
B5 B6 B11 C2 -98.0(3) . . . . ?
C2 B6 B11 B10 135.8(3) . . . . ?
C1 B6 B11 B10 98.9(3) . . . . ?
B5 B6 B11 B10 37.8(2) . . . . ?
C2 B6 B11 B7 34.9(3) . . . . ?
C1 B6 B11 B7 -2.0(4) . . . . ?
B10 B6 B11 B7 -100.9(3) . . . . ?
B5 B6 B11 B7 -63.2(3) . . . . ?
C2 B6 B11 B12 98.4(3) . . . . ?
C1 B6 B11 B12 61.5(3) . . . . ?
B10 B6 B11 B12 -37.4(2) . . . . ?
B5 B6 B11 B12 0.4(3) . . . . ?
B5 B9 B12 B7 62.0(3) . . . . ?
B10 B9 B12 B7 99.0(3) . . . . ?
B4 B9 B12 B7 -1.8(4) . . . . ?
B8 B9 B12 B7 -38.2(3) . . . . ?
B5 B9 B12 B10 -37.1(2) . . . . ?
B4 B9 B12 B10 -100.8(3) . . . . ?
B8 B9 B12 B10 -137.2(3) . . . . ?
B5 B9 B12 B8 100.1(3) . . . . ?
B10 B9 B12 B8 137.2(3) . . . . ?
B4 B9 B12 B8 36.4(3) . . . . ?
B5 B9 B12 B11 -0.3(3) . . . . ?
B10 B9 B12 B11 36.7(2) . . . . ?
B4 B9 B12 B11 -64.1(3) . . . . ?
B8 B9 B12 B11 -100.5(3) . . . . ?
C2 B7 B12 B9 -61.2(3) . . . . ?
B11 B7 B12 B9 -99.4(3) . . . . ?
B3 B7 B12 B9 1.7(4) . . . . ?
B8 B7 B12 B9 38.4(3) . . . . ?
C2 B7 B12 B10 1.5(3) . . . . ?
B11 B7 B12 B10 -36.7(2) . . . . ?
B3 B7 B12 B10 64.4(4) . . . . ?
B8 B7 B12 B10 101.1(3) . . . . ?
C2 B7 B12 B8 -99.6(3) . . . . ?
B11 B7 B12 B8 -137.8(3) . . . . ?
B3 B7 B12 B8 -36.7(3) . . . . ?
C2 B7 B12 B11 38.2(3) . . . . ?
B3 B7 B12 B11 101.1(3) . . . . ?
B8 B7 B12 B11 137.8(3) . . . . ?
B11 B10 B12 B9 138.0(3) . . . . ?
B6 B10 B12 B9 100.3(3) . . . . ?
B5 B10 B12 B9 36.4(2) . . . . ?
B11 B10 B12 B7 36.9(2) . . . . ?
B6 B10 B12 B7 -0.7(3) . . . . ?
B9 B10 B12 B7 -101.0(3) . . . . ?
B5 B10 B12 B7 -64.7(3) . . . . ?
B11 B10 B12 B8 99.7(3) . . . . ?
B6 B10 B12 B8 62.1(3) . . . . ?
B9 B10 B12 B8 -38.3(2) . . . . ?
B5 B10 B12 B8 -1.9(3) . . . . ?
B6 B10 B12 B11 -37.6(2) . . . . ?
B9 B10 B12 B11 -138.0(3) . . . . ?
B5 B10 B12 B11 -101.6(3) . . . . ?
B3 B8 B12 B9 -100.3(3) . . . . ?
B4 B8 B12 B9 -36.5(2) . . . . ?
B7 B8 B12 B9 -137.0(3) . . . . ?
B3 B8 B12 B7 36.7(3) . . . . ?
B4 B8 B12 B7 100.5(3) . . . . ?
B9 B8 B12 B7 137.0(3) . . . . ?
B3 B8 B12 B10 -62.3(3) . . . . ?
B4 B8 B12 B10 1.5(4) . . . . ?
B7 B8 B12 B10 -99.0(3) . . . . ?
B9 B8 B12 B10 38.0(2) . . . . ?
B3 B8 B12 B11 -0.5(3) . . . . ?
B4 B8 B12 B11 63.4(3) . . . . ?
B7 B8 B12 B11 -37.2(3) . . . . ?
B9 B8 B12 B11 99.8(3) . . . . ?
C2 B11 B12 B9 62.9(3) . . . . ?
B10 B11 B12 B9 -37.1(2) . . . . ?
B7 B11 B12 B9 100.7(3) . . . . ?
B6 B11 B12 B9 0.0(3) . . . . ?
C2 B11 B12 B7 -37.9(3) . . . . ?
B10 B11 B12 B7 -137.9(3) . . . . ?
B6 B11 B12 B7 -100.8(3) . . . . ?
C2 B11 B12 B10 100.0(3) . . . . ?
B7 B11 B12 B10 137.9(3) . . . . ?
B6 B11 B12 B10 37.1(2) . . . . ?
C2 B11 B12 B8 -0.5(4) . . . . ?
B10 B11 B12 B8 -100.5(3) . . . . ?
B7 B11 B12 B8 37.4(3) . . . . ?
B6 B11 B12 B8 -63.4(3) . . . . ?
B4 C1 C11 C16 -124.0(3) . . . . ?
B5 C1 C11 C16 -49.7(4) . . . . ?
C2 C1 C11 C16 91.6(3) . . . . ?
B3 C1 C11 C16 162.1(3) . . . . ?
B6 C1 C11 C16 22.0(4) . . . . ?
B4 C1 C11 C12 52.2(4) . . . . ?
B5 C1 C11 C12 126.5(3) . . . . ?
C2 C1 C11 C12 -92.2(3) . . . . ?
B3 C1 C11 C12 -21.7(4) . . . . ?
B6 C1 C11 C12 -161.8(3) . . . . ?
C16 C11 C12 F12 173.5(2) . . . . ?
C1 C11 C12 F12 -3.0(4) . . . . ?
C16 C11 C12 C13 -3.4(4) . . . . ?
C1 C11 C12 C13 -179.9(3) . . . . ?
F12 C12 C13 F13 2.7(4) . . . . ?
C11 C12 C13 F13 179.8(2) . . . . ?
F12 C12 C13 C14 -177.5(2) . . . . ?
C11 C12 C13 C14 -0.5(4) . . . . ?
F13 C13 C14 C15 -177.5(3) . . . . ?
C12 C13 C14 C15 2.8(4) . . . . ?
F13 C13 C14 C17 -0.1(4) . . . . ?
C12 C13 C14 C17 -179.9(3) . . . . ?
C13 C14 C15 F15 177.6(3) . . . . ?
C17 C14 C15 F15 0.0(4) . . . . ?
C13 C14 C15 C16 -1.2(4) . . . . ?
C17 C14 C15 C16 -178.7(3) . . . . ?
F15 C15 C16 F16 -3.1(4) . . . . ?
C14 C15 C16 F16 175.6(3) . . . . ?
F15 C15 C16 C11 178.3(3) . . . . ?
C14 C15 C16 C11 -2.9(5) . . . . ?
C12 C11 C16 F16 -173.5(3) . . . . ?
C1 C11 C16 F16 3.0(4) . . . . ?
C12 C11 C16 C15 5.0(4) . . . . ?
C1 C11 C16 C15 -178.5(3) . . . . ?
C13 C14 C17 F18 3.3(4) . . . . ?
C15 C14 C17 F18 -179.4(3) . . . . ?
C13 C14 C17 F17 -116.8(3) . . . . ?
C15 C14 C17 F17 60.5(3) . . . . ?
C13 C14 C17 F19 123.7(3) . . . . ?
C15 C14 C17 F19 -59.0(3) . . . . ?
C21A C2 C21 C26 138.4(10) . . . . ?
B7 C2 C21 C26 110.6(5) . . . . ?
B11 C2 C21 C26 33.1(6) . . . . ?
C1 C2 C21 C26 -102.3(4) . . . . ?
B3 C2 C21 C26 -171.6(3) . . . . ?
B6 C2 C21 C26 -35.8(5) . . . . ?
C21A C2 C21 C22 -38.0(9) . . . . ?
B7 C2 C21 C22 -65.8(5) . . . . ?
B11 C2 C21 C22 -143.3(4) . . . . ?
C1 C2 C21 C22 81.4(5) . . . . ?
B3 C2 C21 C22 12.0(5) . . . . ?
B6 C2 C21 C22 147.8(4) . . . . ?
C26 C21 C22 C23 0.2(7) . . . . ?
C2 C21 C22 C23 176.7(4) . . . . ?
C21 C22 C23 C24 -0.2(7) . . . . ?
C22 C23 C24 C25 -0.5(7) . . . . ?
C23 C24 C25 C26 1.2(7) . . . . ?
C22 C21 C26 C25 0.4(6) . . . . ?
C2 C21 C26 C25 -176.0(4) . . . . ?
C24 C25 C26 C21 -1.1(6) . . . . ?
C21 C2 C21A C26A 0.7(7) . . . . ?
B7 C2 C21A C26A 159.1(9) . . . . ?
B11 C2 C21A C26A 97.6(11) . . . . ?
C1 C2 C21A C26A -79.5(12) . . . . ?
B3 C2 C21A C26A -138.4(10) . . . . ?
B6 C2 C21A C26A 10.1(16) . . . . ?
C21 C2 C21A C22A 177(2) . . . . ?
B7 C2 C21A C22A -24.6(16) . . . . ?
B11 C2 C21A C22A -86.2(16) . . . . ?
C1 C2 C21A C22A 96.7(16) . . . . ?
B3 C2 C21A C22A 37.8(16) . . . . ?
B6 C2 C21A C22A -173.6(11) . . . . ?
C26A C21A C22A C23A -1(2) . . . . ?
C2 C21A C22A C23A -176.6(13) . . . . ?
C21A C22A C23A C24A 2(3) . . . . ?
C22A C23A C24A C25A -2(3) . . . . ?
C23A C24A C25A C26A 1(3) . . . . ?
C22A C21A C26A C25A 0(2) . . . . ?
C2 C21A C26A C25A 176.8(13) . . . . ?
C24A C25A C26A C21A 0(3) . . . . ?
