#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/19/7001972.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_7001972
loop_
_publ_author_name
'Holschumacher, Dirk'
'Taouss, Christina'
'Bannenberg, Thomas'
'Hrib, Cristian G.'
'Daniliuc, Constantin G.'
'Jones, Peter G.'
'Tamm, M.'
_publ_section_title
;
 Dehydrogenation reactivity of a frustrated carbene--borane Lewis pair
;
_journal_issue                   35
_journal_name_full               'Dalton Transactions'
_journal_page_first              6927
_journal_paper_doi               10.1039/b908074k
_journal_year                    2009
_chemical_formula_sum            'C32.5 H22.5 B F15 N2'
_chemical_formula_weight         736.83
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.316(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.6118(16)
_cell_length_b                   15.5335(8)
_cell_length_c                   19.8810(12)
_cell_measurement_reflns_used    19852
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.7013
_cell_measurement_theta_min      3.5138
_cell_volume                     6591.5(8)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.36 (release 29-09-2008 CrysAlis171 .NET)
(compiled Sep 29 2008,12:11:20)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.36 (release 29-09-2008 CrysAlis171 .NET)
(compiled Sep 29 2008,12:11:20)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.36 (release 29-09-2008 CrysAlis171 .NET)
(compiled Sep 29 2008,12:11:20)
;
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3543
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Oxford Diffraction Nova A'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            40766
_diffrn_reflns_theta_full        70.00
_diffrn_reflns_theta_max         76.08
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    1.310
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.36 (release 29-09-2008 CrysAlis171 .NET)
(compiled Sep 29 2008,12:11:20)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2972
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.018
_refine_diff_density_min         -1.118
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    'rigid methyls, others riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         6805
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0505
_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)+(0.1253P)²+3.4259P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1613
_refine_ls_wR_factor_ref         0.1715
_reflns_number_gt                5806
_reflns_number_total             6805
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b908074k.txt
_cod_data_source_block           dhol45
_cod_original_cell_volume        6591.5(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C32.50 H22.50 B F15 N2'
_cod_database_code               7001972
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
B B 0.18307(10) 0.57713(14) 0.27890(11) 0.0264(4) Uani 1 1 d . . .
F1 F 0.22215(6) 0.57634(9) 0.43831(6) 0.0362(3) Uani 1 1 d . . .
F2 F 0.31787(7) 0.66049(11) 0.54232(7) 0.0494(4) Uani 1 1 d . . .
F3 F 0.39910(7) 0.75174(10) 0.50456(7) 0.0494(4) Uani 1 1 d . . .
F4 F 0.37992(6) 0.75941(9) 0.36084(7) 0.0381(3) Uani 1 1 d . . .
F5 F 0.28057(5) 0.68653(8) 0.25478(6) 0.0307(3) Uani 1 1 d . . .
F6 F 0.27649(6) 0.44651(9) 0.39087(7) 0.0386(3) Uani 1 1 d . . .
F7 F 0.25162(7) 0.28339(9) 0.40417(8) 0.0468(3) Uani 1 1 d . . .
F8 F 0.13716(7) 0.21513(8) 0.31750(8) 0.0445(3) Uani 1 1 d . . .
F9 F 0.04754(6) 0.31599(8) 0.21502(7) 0.0390(3) Uani 1 1 d . . .
F10 F 0.07116(5) 0.47992(8) 0.19851(6) 0.0331(3) Uani 1 1 d . . .
F11 F 0.16379(5) 0.76226(7) 0.25319(6) 0.0315(3) Uani 1 1 d . . .
F12 F 0.09125(6) 0.86607(8) 0.28712(7) 0.0368(3) Uani 1 1 d . . .
F13 F 0.01764(6) 0.80328(9) 0.35047(7) 0.0385(3) Uani 1 1 d . . .
F14 F 0.01933(6) 0.63111(9) 0.37801(7) 0.0374(3) Uani 1 1 d . . .
F15 F 0.08992(6) 0.52590(8) 0.34539(6) 0.0340(3) Uani 1 1 d . . .
N1 N 0.12385(7) 0.63487(11) 0.07268(8) 0.0270(3) Uani 1 1 d . . .
N2 N 0.20355(7) 0.56044(10) 0.14987(8) 0.0266(3) Uani 1 1 d . . .
C1 C 0.17363(9) 0.58962(13) 0.08036(10) 0.0291(4) Uani 1 1 d . . .
H1 H 0.1864 0.5793 0.0417 0.035 Uiso 1 1 calc R . .
C2 C 0.17099(8) 0.58919(12) 0.19137(10) 0.0254(4) Uani 1 1 d . . .
C3 C 0.12154(8) 0.63443(12) 0.14077(10) 0.0268(4) Uani 1 1 d . . .
H3 H 0.0901 0.6617 0.1510 0.032 Uiso 1 1 calc R . .
C4 C 0.25525(9) 0.49456(13) 0.16663(10) 0.0304(4) Uani 1 1 d . . .
C5 C 0.30292(10) 0.49775(15) 0.24726(11) 0.0351(4) Uani 1 1 d . . .
H5A H 0.3277 0.5506 0.2561 0.053 Uiso 1 1 calc R . .
H5B H 0.3307 0.4477 0.2582 0.053 Uiso 1 1 calc R . .
H5C H 0.2812 0.4969 0.2796 0.053 Uiso 1 1 calc R . .
C6 C 0.22333(11) 0.40660(14) 0.14768(13) 0.0402(5) Uani 1 1 d . . .
H6A H 0.2048 0.3936 0.1822 0.060 Uiso 1 1 calc R . .
H6B H 0.2543 0.3624 0.1521 0.060 Uiso 1 1 calc R . .
H6C H 0.1904 0.4074 0.0966 0.060 Uiso 1 1 calc R . .
C7 C 0.28921(10) 0.51353(15) 0.11771(11) 0.0365(4) Uani 1 1 d . . .
H7A H 0.2612 0.5012 0.0656 0.055 Uiso 1 1 calc R . .
H7B H 0.3266 0.4772 0.1334 0.055 Uiso 1 1 calc R . .
H7C H 0.3015 0.5743 0.1228 0.055 Uiso 1 1 calc R . .
C8 C 0.07625(9) 0.67511(14) 0.00249(10) 0.0314(4) Uani 1 1 d . . .
C9 C 0.01844(10) 0.61780(18) -0.02672(12) 0.0428(5) Uani 1 1 d . . .
H9A H 0.0291 0.5615 -0.0404 0.064 Uiso 1 1 calc R . .
H9B H -0.0146 0.6446 -0.0706 0.064 Uiso 1 1 calc R . .
H9C H 0.0036 0.6103 0.0120 0.064 Uiso 1 1 calc R . .
C10 C 0.10389(11) 0.68090(16) -0.05396(11) 0.0392(5) Uani 1 1 d . . .
H10A H 0.1434 0.7130 -0.0323 0.059 Uiso 1 1 calc R . .
H10B H 0.0743 0.7106 -0.0987 0.059 Uiso 1 1 calc R . .
H10C H 0.1118 0.6228 -0.0672 0.059 Uiso 1 1 calc R . .
C11 C 0.06179(13) 0.76481(16) 0.02204(13) 0.0454(5) Uani 1 1 d . . .
H11A H 0.0429 0.7601 0.0572 0.068 Uiso 1 1 calc R . .
H11B H 0.0325 0.7939 -0.0233 0.068 Uiso 1 1 calc R . .
H11C H 0.1007 0.7982 0.0448 0.068 Uiso 1 1 calc R . .
C21 C 0.24771(9) 0.62216(12) 0.34095(10) 0.0274(4) Uani 1 1 d . . .
C22 C 0.26037(9) 0.62084(14) 0.41620(10) 0.0310(4) Uani 1 1 d . . .
C23 C 0.30953(11) 0.66346(15) 0.47128(11) 0.0363(5) Uani 1 1 d . . .
C24 C 0.35051(10) 0.70998(15) 0.45262(11) 0.0361(4) Uani 1 1 d . . .
C25 C 0.34035(9) 0.71402(14) 0.37932(11) 0.0318(4) Uani 1 1 d . . .
C26 C 0.28904(9) 0.67300(13) 0.32556(10) 0.0282(4) Uani 1 1 d . . .
C31 C 0.17509(9) 0.47362(12) 0.29307(10) 0.0286(4) Uani 1 1 d . . .
C32 C 0.21851(10) 0.41856(14) 0.34473(10) 0.0318(4) Uani 1 1 d . . .
C33 C 0.20699(11) 0.33290(14) 0.35286(11) 0.0357(4) Uani 1 1 d . . .
C34 C 0.14950(11) 0.29756(13) 0.30949(12) 0.0353(4) Uani 1 1 d . . .
C35 C 0.10421(10) 0.34902(14) 0.25716(11) 0.0323(4) Uani 1 1 d . . .
C36 C 0.11821(9) 0.43369(13) 0.24985(10) 0.0294(4) Uani 1 1 d . . .
C41 C 0.12966(8) 0.63609(12) 0.29296(9) 0.0267(4) Uani 1 1 d . . .
C42 C 0.12725(9) 0.72486(13) 0.28196(10) 0.0283(4) Uani 1 1 d . . .
C43 C 0.09044(9) 0.78150(13) 0.29987(10) 0.0306(4) Uani 1 1 d . . .
C44 C 0.05332(9) 0.75009(14) 0.33205(10) 0.0316(4) Uani 1 1 d . . .
C45 C 0.05411(9) 0.66308(14) 0.34534(10) 0.0306(4) Uani 1 1 d . . .
C46 C 0.09154(9) 0.60876(13) 0.32618(10) 0.0286(4) Uani 1 1 d . . .
C91 C 0.0792(4) 0.9913(6) -0.0635(5) 0.099(3) Uani 0.50 1 d PGDU A -1
H91 H 0.1073 0.9885 -0.0862 0.119 Uiso 0.50 1 calc PR A -1
C92 C 0.1023(2) 0.9985(5) 0.0134(5) 0.236(7) Uani 0.50 1 d PGDU A -1
H92 H 0.1462 1.0006 0.0432 0.283 Uiso 0.50 1 calc PR A -1
C93 C 0.0612(3) 1.0026(4) 0.0466(3) 0.084(2) Uani 0.50 1 d PGDU A -1
H93 H 0.0770 1.0075 0.0991 0.100 Uiso 0.50 1 calc PR A -1
C94 C -0.0031(3) 0.9995(5) 0.0029(4) 0.237(6) Uani 0.50 1 d PGDU A -1
C95 C -0.0262(2) 0.9922(5) -0.0739(4) 0.088(2) Uani 0.50 1 d PGDU A -1
H95 H -0.0702 0.9901 -0.1038 0.106 Uiso 0.50 1 calc PR A -1
C96 C 0.0149(4) 0.9881(5) -0.1071(3) 0.197(6) Uani 0.50 1 d PGDU A -1
H96 H -0.0009 0.9832 -0.1597 0.236 Uiso 0.50 1 calc PR A -1
C97 C -0.0449(4) 0.9987(5) 0.0299(5) 0.086(2) Uani 0.50 1 d PDU A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C2 B C21 115.29(15) . . ?
C2 B C31 107.98(14) . . ?
C21 B C31 114.82(15) . . ?
C2 B C41 108.12(15) . . ?
C21 B C41 99.49(14) . . ?
C31 B C41 110.71(15) . . ?
C1 N1 C3 106.91(15) . . ?
C1 N1 C8 127.13(15) . . ?
C3 N1 C8 125.87(15) . . ?
C1 N2 C2 108.48(15) . . ?
C1 N2 C4 118.47(15) . . ?
C2 N2 C4 132.06(15) . . ?
N1 C1 N2 110.57(16) . . ?
C3 C2 N2 103.82(15) . . ?
C3 C2 B 122.91(16) . . ?
N2 C2 B 133.28(16) . . ?
C2 C3 N1 110.22(16) . . ?
C5 C4 N2 111.98(15) . . ?
C5 C4 C6 110.79(18) . . ?
N2 C4 C6 106.45(16) . . ?
C5 C4 C7 108.18(17) . . ?
N2 C4 C7 108.77(16) . . ?
C6 C4 C7 110.66(17) . . ?
N1 C8 C9 107.68(17) . . ?
N1 C8 C10 108.82(16) . . ?
C9 C8 C10 110.51(18) . . ?
N1 C8 C11 107.67(16) . . ?
C9 C8 C11 111.72(19) . . ?
C10 C8 C11 110.32(18) . . ?
C26 C21 C22 113.36(17) . . ?
C26 C21 B 126.07(15) . . ?
C22 C21 B 120.02(16) . . ?
F1 C22 C23 116.14(16) . . ?
F1 C22 C21 119.34(17) . . ?
C23 C22 C21 124.52(18) . . ?
F2 C23 C22 120.99(19) . . ?
F2 C23 C24 119.82(18) . . ?
C22 C23 C24 119.18(18) . . ?
F3 C24 C25 120.00(19) . . ?
F3 C24 C23 120.99(18) . . ?
C25 C24 C23 119.01(18) . . ?
F4 C25 C24 119.25(18) . . ?
F4 C25 C26 120.91(17) . . ?
C24 C25 C26 119.82(18) . . ?
F5 C26 C25 115.12(16) . . ?
F5 C26 C21 120.90(16) . . ?
C25 C26 C21 123.97(17) . . ?
C32 C31 C36 113.17(18) . . ?
C32 C31 B 128.34(17) . . ?
C36 C31 B 118.49(16) . . ?
F6 C32 C33 115.00(18) . . ?
F6 C32 C31 121.05(18) . . ?
C33 C32 C31 123.95(19) . . ?
F7 C33 C34 119.3(2) . . ?
F7 C33 C32 120.5(2) . . ?
C34 C33 C32 120.18(19) . . ?
F8 C34 C33 121.0(2) . . ?
F8 C34 C35 120.3(2) . . ?
C33 C34 C35 118.68(19) . . ?
F9 C35 C36 121.29(19) . . ?
F9 C35 C34 119.54(19) . . ?
C36 C35 C34 119.16(19) . . ?
F10 C36 C35 115.48(18) . . ?
F10 C36 C31 119.63(17) . . ?
C35 C36 C31 124.83(19) . . ?
C46 C41 C42 112.66(17) . . ?
C46 C41 B 126.74(17) . . ?
C42 C41 B 119.85(16) . . ?
F11 C42 C43 114.79(17) . . ?
F11 C42 C41 120.04(17) . . ?
C43 C42 C41 125.16(18) . . ?
F12 C43 C44 119.92(18) . . ?
F12 C43 C42 120.85(18) . . ?
C44 C43 C42 119.22(19) . . ?
F13 C44 C45 120.83(18) . . ?
F13 C44 C43 120.59(19) . . ?
C45 C44 C43 118.58(18) . . ?
F14 C45 C44 119.73(18) . . ?
F14 C45 C46 120.10(19) . . ?
C44 C45 C46 120.16(18) . . ?
F15 C46 C45 113.84(16) . . ?
F15 C46 C41 121.91(17) . . ?
C45 C46 C41 124.20(19) . . ?
C92 C91 C96 120.0 . . ?
C93 C92 C91 120.0 . . ?
C92 C93 C94 120.0 . . ?
C97 C94 C93 123.9(7) . . ?
C97 C94 C95 116.0(7) . . ?
C93 C94 C95 120.0 . . ?
C96 C95 C94 120.0 . . ?
C95 C96 C91 120.0 . . ?
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
B C2 1.649(2) . ?
B C21 1.652(3) . ?
B C31 1.657(3) . ?
B C41 1.676(3) . ?
F1 C22 1.351(2) . ?
F2 C23 1.341(2) . ?
F3 C24 1.338(2) . ?
F4 C25 1.341(2) . ?
F5 C26 1.350(2) . ?
F6 C32 1.353(2) . ?
F7 C33 1.350(2) . ?
F8 C34 1.338(2) . ?
F9 C35 1.340(2) . ?
F10 C36 1.350(2) . ?
F11 C42 1.353(2) . ?
F12 C43 1.340(2) . ?
F13 C44 1.338(2) . ?
F14 C45 1.341(2) . ?
F15 C46 1.348(2) . ?
N1 C1 1.321(3) . ?
N1 C3 1.378(2) . ?
N1 C8 1.503(2) . ?
N2 C1 1.334(2) . ?
N2 C2 1.419(2) . ?
N2 C4 1.517(2) . ?
C2 C3 1.366(3) . ?
C4 C5 1.515(3) . ?
C4 C6 1.528(3) . ?
C4 C7 1.531(3) . ?
C8 C9 1.521(3) . ?
C8 C10 1.523(3) . ?
C8 C11 1.524(3) . ?
C21 C26 1.387(3) . ?
C21 C22 1.395(2) . ?
C22 C23 1.378(3) . ?
C23 C24 1.379(3) . ?
C24 C25 1.373(3) . ?
C25 C26 1.382(3) . ?
C31 C32 1.392(3) . ?
C31 C36 1.393(3) . ?
C32 C33 1.381(3) . ?
C33 C34 1.373(3) . ?
C34 C35 1.383(3) . ?
C35 C36 1.379(3) . ?
C41 C46 1.391(3) . ?
C41 C42 1.394(3) . ?
C42 C43 1.386(3) . ?
C43 C44 1.377(3) . ?
C44 C45 1.376(3) . ?
C45 C46 1.388(3) . ?
C91 C92 1.3900 . ?
C91 C96 1.3900 . ?
C92 C93 1.3900 . ?
C93 C94 1.3900 . ?
C94 C97 1.310(13) . ?
C94 C95 1.3900 . ?
C95 C96 1.3900 . ?
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
C3 N1 C1 N2 -0.2(2) . . . . ?
C8 N1 C1 N2 -176.94(17) . . . . ?
C2 N2 C1 N1 -0.3(2) . . . . ?
C4 N2 C1 N1 169.62(17) . . . . ?
C1 N2 C2 C3 0.7(2) . . . . ?
C4 N2 C2 C3 -167.32(19) . . . . ?
C1 N2 C2 B -179.24(19) . . . . ?
C4 N2 C2 B 12.7(3) . . . . ?
C21 B C2 C3 -115.4(2) . . . . ?
C31 B C2 C3 114.68(19) . . . . ?
C41 B C2 C3 -5.2(2) . . . . ?
C21 B C2 N2 64.6(3) . . . . ?
C31 B C2 N2 -65.3(2) . . . . ?
C41 B C2 N2 174.84(18) . . . . ?
N2 C2 C3 N1 -0.9(2) . . . . ?
B C2 C3 N1 179.08(16) . . . . ?
C1 N1 C3 C2 0.8(2) . . . . ?
C8 N1 C3 C2 177.50(17) . . . . ?
C1 N2 C4 C5 153.77(18) . . . . ?
C2 N2 C4 C5 -39.1(3) . . . . ?
C1 N2 C4 C6 -85.0(2) . . . . ?
C2 N2 C4 C6 82.1(2) . . . . ?
C1 N2 C4 C7 34.3(2) . . . . ?
C2 N2 C4 C7 -158.62(19) . . . . ?
C1 N1 C8 C9 102.0(2) . . . . ?
C3 N1 C8 C9 -74.1(2) . . . . ?
C1 N1 C8 C10 -17.8(3) . . . . ?
C3 N1 C8 C10 166.11(19) . . . . ?
C1 N1 C8 C11 -137.4(2) . . . . ?
C3 N1 C8 C11 46.5(3) . . . . ?
C2 B C21 C26 4.8(3) . . . . ?
C31 B C21 C26 131.33(19) . . . . ?
C41 B C21 C26 -110.5(2) . . . . ?
C2 B C21 C22 175.71(17) . . . . ?
C31 B C21 C22 -57.8(2) . . . . ?
C41 B C21 C22 60.4(2) . . . . ?
C26 C21 C22 F1 177.50(18) . . . . ?
B C21 C22 F1 5.5(3) . . . . ?
C26 C21 C22 C23 -1.5(3) . . . . ?
B C21 C22 C23 -173.4(2) . . . . ?
F1 C22 C23 F2 -0.4(3) . . . . ?
C21 C22 C23 F2 178.6(2) . . . . ?
F1 C22 C23 C24 179.8(2) . . . . ?
C21 C22 C23 C24 -1.2(4) . . . . ?
F2 C23 C24 F3 0.7(4) . . . . ?
C22 C23 C24 F3 -179.5(2) . . . . ?
F2 C23 C24 C25 -178.4(2) . . . . ?
C22 C23 C24 C25 1.4(4) . . . . ?
F3 C24 C25 F4 0.7(3) . . . . ?
C23 C24 C25 F4 179.8(2) . . . . ?
F3 C24 C25 C26 -178.0(2) . . . . ?
C23 C24 C25 C26 1.1(3) . . . . ?
F4 C25 C26 F5 -3.6(3) . . . . ?
C24 C25 C26 F5 175.01(19) . . . . ?
F4 C25 C26 C21 177.24(19) . . . . ?
C24 C25 C26 C21 -4.1(3) . . . . ?
C22 C21 C26 F5 -174.95(17) . . . . ?
B C21 C26 F5 -3.6(3) . . . . ?
C22 C21 C26 C25 4.1(3) . . . . ?
B C21 C26 C25 175.51(19) . . . . ?
C2 B C31 C32 122.2(2) . . . . ?
C21 B C31 C32 -8.0(3) . . . . ?
C41 B C31 C32 -119.6(2) . . . . ?
C2 B C31 C36 -58.8(2) . . . . ?
C21 B C31 C36 171.08(16) . . . . ?
C41 B C31 C36 59.4(2) . . . . ?
C36 C31 C32 F6 179.39(16) . . . . ?
B C31 C32 F6 -1.5(3) . . . . ?
C36 C31 C32 C33 0.0(3) . . . . ?
B C31 C32 C33 179.13(18) . . . . ?
F6 C32 C33 F7 0.4(3) . . . . ?
C31 C32 C33 F7 179.79(18) . . . . ?
F6 C32 C33 C34 179.35(17) . . . . ?
C31 C32 C33 C34 -1.3(3) . . . . ?
F7 C33 C34 F8 0.1(3) . . . . ?
C32 C33 C34 F8 -178.83(17) . . . . ?
F7 C33 C34 C35 179.97(17) . . . . ?
C32 C33 C34 C35 1.0(3) . . . . ?
F8 C34 C35 F9 0.7(3) . . . . ?
C33 C34 C35 F9 -179.11(17) . . . . ?
F8 C34 C35 C36 -179.76(17) . . . . ?
C33 C34 C35 C36 0.4(3) . . . . ?
F9 C35 C36 F10 0.6(3) . . . . ?
C34 C35 C36 F10 -178.87(16) . . . . ?
F9 C35 C36 C31 177.75(17) . . . . ?
C34 C35 C36 C31 -1.7(3) . . . . ?
C32 C31 C36 F10 178.49(15) . . . . ?
B C31 C36 F10 -0.7(2) . . . . ?
C32 C31 C36 C35 1.5(3) . . . . ?
B C31 C36 C35 -177.71(17) . . . . ?
C2 B C41 C46 130.49(18) . . . . ?
C21 B C41 C46 -108.82(19) . . . . ?
C31 B C41 C46 12.4(2) . . . . ?
C2 B C41 C42 -60.2(2) . . . . ?
C21 B C41 C42 60.51(19) . . . . ?
C31 B C41 C42 -178.28(15) . . . . ?
C46 C41 C42 F11 177.08(15) . . . . ?
B C41 C42 F11 6.3(2) . . . . ?
C46 C41 C42 C43 -1.4(3) . . . . ?
B C41 C42 C43 -172.12(16) . . . . ?
F11 C42 C43 F12 1.5(2) . . . . ?
C41 C42 C43 F12 -179.95(16) . . . . ?
F11 C42 C43 C44 -177.63(16) . . . . ?
C41 C42 C43 C44 0.9(3) . . . . ?
F12 C43 C44 F13 0.4(3) . . . . ?
C42 C43 C44 F13 179.50(16) . . . . ?
F12 C43 C44 C45 -179.16(16) . . . . ?
C42 C43 C44 C45 0.0(3) . . . . ?
F13 C44 C45 F14 -0.8(3) . . . . ?
C43 C44 C45 F14 178.66(16) . . . . ?
F13 C44 C45 C46 -179.77(16) . . . . ?
C43 C44 C45 C46 -0.3(3) . . . . ?
F14 C45 C46 F15 -1.8(2) . . . . ?
C44 C45 C46 F15 177.14(16) . . . . ?
F14 C45 C46 C41 -179.24(16) . . . . ?
C44 C45 C46 C41 -0.3(3) . . . . ?
C42 C41 C46 F15 -176.19(16) . . . . ?
B C41 C46 F15 -6.2(3) . . . . ?
C42 C41 C46 C45 1.1(3) . . . . ?
B C41 C46 C45 171.05(17) . . . . ?
C96 C91 C92 C93 0.0 . . . . ?
C91 C92 C93 C94 0.0 . . . . ?
C92 C93 C94 C97 176.5(8) . . . . ?
C92 C93 C94 C95 0.0 . . . . ?
C97 C94 C95 C96 -176.8(8) . . . . ?
C93 C94 C95 C96 0.0 . . . . ?
C94 C95 C96 C91 0.0 . . . . ?
C92 C91 C96 C95 0.0 . . . . ?
