#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/20/7002013.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_7002013
loop_
_publ_author_name
'Chase, Preston A.'
'Gille, Austin L.'
'Gilbert, Thomas M.'
'Stephan, Douglas W.'
_publ_section_title
;
 Frustrated Lewis pairs derived from N-heterocyclic carbenes and Lewis
 acids
;
_journal_issue                   35
_journal_name_full               'Dalton Transactions'
_journal_page_first              7179
_journal_paper_doi               10.1039/b908737k
_journal_year                    2009
_chemical_formula_sum            'C23.5 H13.5 B F15 N'
_chemical_formula_weight         605.66
_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                72.8740(10)
_cell_angle_beta                 74.3570(10)
_cell_angle_gamma                85.354(2)
_cell_formula_units_Z            4
_cell_length_a                   10.7771(12)
_cell_length_b                   12.3780(14)
_cell_length_c                   19.156(2)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.0
_cell_volume                     2351.6(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0662
_diffrn_reflns_av_sigmaI/netI    0.0979
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22668
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.183
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.841584
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1206
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.820
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         8258
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.820
_refine_ls_R_factor_all          0.1179
_refine_ls_R_factor_gt           0.0533
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1597
_reflns_number_gt                4504
_reflns_number_total             8258
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b908737k.txt
_cod_data_source_block           Et2NHB(C6F5)3.0.5(C6H14)
_cod_original_cell_volume        2351.7(5)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C23.50 H13.50 B F15 N'
_cod_database_code               7002013
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
B1 B 0.8566(4) 0.2536(4) 0.2932(2) 0.0235(10) Uani 1 1 d . . .
B2 B 0.4280(4) 0.8227(4) 0.2381(2) 0.0223(10) Uani 1 1 d . . .
N1 N 0.7764(3) 0.3179(3) 0.35609(17) 0.0240(7) Uani 1 1 d . . .
N2 N 0.3962(3) 0.8648(3) 0.15529(17) 0.0240(7) Uani 1 1 d . . .
F1 F 0.8411(3) 0.10009(19) 0.19901(13) 0.0451(7) Uani 1 1 d . . .
F2 F 0.7517(3) 0.1551(2) 0.07825(15) 0.0621(8) Uani 1 1 d . . .
F3 F 0.6484(3) 0.3621(2) 0.03047(15) 0.0641(9) Uani 1 1 d . . .
F4 F 0.6408(2) 0.5166(2) 0.10711(14) 0.0493(7) Uani 1 1 d . . .
F5 F 0.7339(2) 0.46625(19) 0.22769(13) 0.0371(6) Uani 1 1 d . . .
F6 F 1.0792(2) 0.1547(2) 0.20947(14) 0.0470(7) Uani 1 1 d . . .
F7 F 1.2970(2) 0.2545(3) 0.12287(15) 0.0622(8) Uani 1 1 d . . .
F8 F 1.3452(2) 0.4712(3) 0.11216(15) 0.0648(9) Uani 1 1 d . . .
F9 F 1.1605(2) 0.5892(2) 0.18767(14) 0.0504(7) Uani 1 1 d . . .
F10 F 0.9450(2) 0.49246(19) 0.27694(13) 0.0397(6) Uani 1 1 d . . .
F11 F 0.6585(2) 0.07766(18) 0.33062(13) 0.0378(6) Uani 1 1 d . . .
F12 F 0.6608(2) -0.13304(19) 0.41401(14) 0.0461(7) Uani 1 1 d . . .
F13 F 0.8626(3) -0.2146(2) 0.47462(14) 0.0515(7) Uani 1 1 d . . .
F14 F 1.0628(2) -0.0761(2) 0.44866(13) 0.0428(6) Uani 1 1 d . . .
F15 F 1.0649(2) 0.13513(19) 0.36505(13) 0.0371(6) Uani 1 1 d . . .
F16 F 0.5529(2) 0.6807(2) 0.35213(13) 0.0412(6) Uani 1 1 d . . .
F17 F 0.7985(2) 0.6755(2) 0.34951(16) 0.0610(8) Uani 1 1 d . . .
F18 F 0.9739(2) 0.7993(3) 0.22737(19) 0.0758(10) Uani 1 1 d . . .
F19 F 0.8933(2) 0.9278(2) 0.10553(16) 0.0583(8) Uani 1 1 d . . .
F20 F 0.6486(2) 0.9312(2) 0.10435(13) 0.0385(6) Uani 1 1 d . . .
F21 F 0.15431(19) 0.80004(17) 0.33368(12) 0.0298(5) Uani 1 1 d . . .
F22 F 0.0231(2) 0.61132(19) 0.40300(13) 0.0377(6) Uani 1 1 d . . .
F23 F 0.1305(2) 0.40824(19) 0.39123(15) 0.0492(7) Uani 1 1 d . . .
F24 F 0.3758(2) 0.40233(18) 0.30574(15) 0.0490(7) Uani 1 1 d . . .
F25 F 0.5128(2) 0.58789(18) 0.23958(13) 0.0375(6) Uani 1 1 d . . .
F26 F 0.4605(2) 1.06873(17) 0.16573(12) 0.0379(6) Uani 1 1 d . . .
F27 F 0.4385(2) 1.22922(17) 0.23420(13) 0.0436(7) Uani 1 1 d . . .
F28 F 0.3654(2) 1.17625(18) 0.38845(13) 0.0418(6) Uani 1 1 d . . .
F29 F 0.3216(2) 0.95818(18) 0.47017(12) 0.0398(6) Uani 1 1 d . . .
F30 F 0.3412(2) 0.79649(17) 0.40448(12) 0.0324(6) Uani 1 1 d . . .
C1 C 0.7864(4) 0.2784(3) 0.2234(2) 0.0260(9) Uani 1 1 d . . .
C2 C 0.7895(4) 0.2049(3) 0.1806(2) 0.0320(10) Uani 1 1 d . . .
C3 C 0.7434(4) 0.2316(4) 0.1168(2) 0.0408(12) Uani 1 1 d . . .
C4 C 0.6912(4) 0.3365(4) 0.0923(2) 0.0398(11) Uani 1 1 d . . .
C5 C 0.6874(4) 0.4129(4) 0.1312(2) 0.0332(10) Uani 1 1 d . . .
C6 C 0.7354(4) 0.3836(3) 0.1943(2) 0.0283(10) Uani 1 1 d . . .
C7 C 0.9986(4) 0.3162(3) 0.2500(2) 0.0261(9) Uani 1 1 d . . .
C8 C 1.0951(4) 0.2625(4) 0.2077(2) 0.0330(10) Uani 1 1 d . . .
C9 C 1.2092(4) 0.3122(4) 0.1620(2) 0.0409(12) Uani 1 1 d . . .
C10 C 1.2341(4) 0.4221(4) 0.1558(2) 0.0415(12) Uani 1 1 d . . .
C11 C 1.1408(4) 0.4804(4) 0.1945(2) 0.0349(11) Uani 1 1 d . . .
C12 C 1.0285(4) 0.4272(4) 0.2405(2) 0.0307(10) Uani 1 1 d . . .
C13 C 0.8630(4) 0.1201(3) 0.3407(2) 0.0257(9) Uani 1 1 d . . .
C14 C 0.7638(4) 0.0434(3) 0.3574(2) 0.0271(9) Uani 1 1 d . . .
C15 C 0.7618(4) -0.0667(3) 0.4001(2) 0.0304(10) Uani 1 1 d . . .
C16 C 0.8632(4) -0.1081(3) 0.4310(2) 0.0335(10) Uani 1 1 d . . .
C17 C 0.9640(4) -0.0374(4) 0.4177(2) 0.0308(10) Uani 1 1 d . . .
C18 C 0.9619(4) 0.0724(3) 0.3740(2) 0.0270(9) Uani 1 1 d . . .
C19 C 0.6353(4) 0.2834(3) 0.3863(2) 0.0324(10) Uani 1 1 d . . .
H19A H 0.6021 0.2804 0.3434 0.039 Uiso 1 1 calc R . .
H19B H 0.6294 0.2062 0.4215 0.039 Uiso 1 1 calc R . .
C20 C 0.5499(4) 0.3606(4) 0.4266(3) 0.0442(12) Uani 1 1 d . . .
H20A H 0.4613 0.3321 0.4445 0.066 Uiso 1 1 calc R . .
H20B H 0.5522 0.4368 0.3917 0.066 Uiso 1 1 calc R . .
H20C H 0.5805 0.3630 0.4698 0.066 Uiso 1 1 calc R . .
C21 C 0.8430(4) 0.3013(3) 0.4188(2) 0.0274(9) Uani 1 1 d . . .
H21A H 0.8124 0.2295 0.4578 0.033 Uiso 1 1 calc R . .
H21B H 0.9367 0.2934 0.3977 0.033 Uiso 1 1 calc R . .
C22 C 0.8222(4) 0.3944(4) 0.4564(2) 0.0392(11) Uani 1 1 d . . .
H22A H 0.8684 0.3765 0.4960 0.059 Uiso 1 1 calc R . .
H22B H 0.7299 0.4018 0.4789 0.059 Uiso 1 1 calc R . .
H22C H 0.8547 0.4657 0.4188 0.059 Uiso 1 1 calc R . .
C23 C 0.5851(3) 0.8057(3) 0.2288(2) 0.0241(9) Uani 1 1 d . . .
C24 C 0.6332(4) 0.7428(3) 0.2882(2) 0.0308(10) Uani 1 1 d . . .
C25 C 0.7601(4) 0.7388(4) 0.2891(3) 0.0393(11) Uani 1 1 d . . .
C26 C 0.8492(4) 0.8009(4) 0.2272(3) 0.0472(13) Uani 1 1 d . . .
C27 C 0.8089(4) 0.8652(4) 0.1665(3) 0.0420(12) Uani 1 1 d . . .
C28 C 0.6798(4) 0.8656(3) 0.1679(2) 0.0283(9) Uani 1 1 d . . .
C29 C 0.3432(3) 0.7059(3) 0.2836(2) 0.0193(8) Uani 1 1 d . . .
C30 C 0.2165(3) 0.7031(3) 0.3257(2) 0.0230(9) Uani 1 1 d . . .
C31 C 0.1450(4) 0.6060(3) 0.3620(2) 0.0277(9) Uani 1 1 d . . .
C32 C 0.1987(4) 0.5039(3) 0.3566(2) 0.0309(10) Uani 1 1 d . . .
C33 C 0.3220(4) 0.5008(3) 0.3144(2) 0.0308(10) Uani 1 1 d . . .
C34 C 0.3910(4) 0.6002(3) 0.2793(2) 0.0256(9) Uani 1 1 d . . .
C35 C 0.3955(3) 0.9233(3) 0.2806(2) 0.0210(9) Uani 1 1 d . . .
C36 C 0.4197(4) 1.0370(3) 0.2423(2) 0.0252(9) Uani 1 1 d . . .
C37 C 0.4097(4) 1.1222(3) 0.2762(2) 0.0265(9) Uani 1 1 d . . .
C38 C 0.3747(4) 1.0957(3) 0.3533(2) 0.0267(9) Uani 1 1 d . . .
C39 C 0.3519(4) 0.9855(3) 0.3946(2) 0.0263(9) Uani 1 1 d . . .
C40 C 0.3630(3) 0.9028(3) 0.3582(2) 0.0223(9) Uani 1 1 d . . .
C41 C 0.4387(4) 0.7782(3) 0.1115(2) 0.0345(10) Uani 1 1 d . . .
H41A H 0.5146 0.7371 0.1262 0.041 Uiso 1 1 calc R . .
H41B H 0.3686 0.7224 0.1265 0.041 Uiso 1 1 calc R . .
C42 C 0.4724(5) 0.8265(4) 0.0273(2) 0.0516(13) Uani 1 1 d . . .
H42A H 0.4986 0.7654 0.0035 0.077 Uiso 1 1 calc R . .
H42B H 0.5435 0.8803 0.0115 0.077 Uiso 1 1 calc R . .
H42C H 0.3972 0.8656 0.0118 0.077 Uiso 1 1 calc R . .
C43 C 0.2561(3) 0.8954(3) 0.1630(2) 0.0305(10) Uani 1 1 d . . .
H43A H 0.2065 0.8248 0.1772 0.037 Uiso 1 1 calc R . .
H43B H 0.2265 0.9300 0.2051 0.037 Uiso 1 1 calc R . .
C44 C 0.2244(5) 0.9742(5) 0.0945(3) 0.0623(16) Uani 1 1 d . . .
H44A H 0.1314 0.9888 0.1053 0.094 Uiso 1 1 calc R . .
H44B H 0.2502 0.9400 0.0526 0.094 Uiso 1 1 calc R . .
H44C H 0.2707 1.0455 0.0805 0.094 Uiso 1 1 calc R . .
C45 C 0.1049(8) 0.2514(5) 0.0012(4) 0.104(3) Uani 1 1 d . . .
H45A H 0.1061 0.2001 -0.0293 0.157 Uiso 1 1 calc R . .
H45B H 0.0576 0.2162 0.0536 0.157 Uiso 1 1 calc R . .
H45C H 0.1935 0.2671 -0.0004 0.157 Uiso 1 1 calc R . .
C46 C 0.0392(6) 0.3610(5) -0.0301(3) 0.0664(16) Uani 1 1 d . . .
H46A H 0.0867 0.3954 -0.0833 0.080 Uiso 1 1 calc R . .
H46B H -0.0493 0.3443 -0.0296 0.080 Uiso 1 1 calc R . .
C47 C 0.0327(5) 0.4450(4) 0.0143(3) 0.0509(13) Uani 1 1 d . . .
H47A H -0.0137 0.4095 0.0675 0.061 Uiso 1 1 calc R . .
H47B H 0.1215 0.4613 0.0136 0.061 Uiso 1 1 calc R . .
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'
N N 0.0061 0.0033 '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
C13 B1 C1 115.2(3) . . ?
C13 B1 N1 105.4(3) . . ?
C1 B1 N1 109.8(3) . . ?
C13 B1 C7 115.2(3) . . ?
C1 B1 C7 102.3(3) . . ?
N1 B1 C7 108.9(3) . . ?
N2 B2 C35 110.7(3) . . ?
N2 B2 C29 105.0(3) . . ?
C35 B2 C29 114.6(3) . . ?
N2 B2 C23 110.9(3) . . ?
C35 B2 C23 101.7(3) . . ?
C29 B2 C23 114.1(3) . . ?
C21 N1 C19 112.3(3) . . ?
C21 N1 B1 110.7(3) . . ?
C19 N1 B1 112.4(3) . . ?
C43 N2 C41 112.0(3) . . ?
C43 N2 B2 111.0(3) . . ?
C41 N2 B2 111.7(3) . . ?
C2 C1 C6 113.0(4) . . ?
C2 C1 B1 124.3(4) . . ?
C6 C1 B1 122.0(3) . . ?
F1 C2 C3 115.1(4) . . ?
F1 C2 C1 120.9(4) . . ?
C3 C2 C1 123.9(4) . . ?
F2 C3 C4 120.3(4) . . ?
F2 C3 C2 119.8(4) . . ?
C4 C3 C2 119.9(4) . . ?
F3 C4 C5 121.4(4) . . ?
F3 C4 C3 119.6(4) . . ?
C5 C4 C3 118.9(4) . . ?
F4 C5 C4 119.9(4) . . ?
F4 C5 C6 120.6(4) . . ?
C4 C5 C6 119.5(4) . . ?
F5 C6 C5 115.8(4) . . ?
F5 C6 C1 119.4(3) . . ?
C5 C6 C1 124.7(4) . . ?
C12 C7 C8 112.8(4) . . ?
C12 C7 B1 126.8(4) . . ?
C8 C7 B1 119.6(3) . . ?
F6 C8 C9 115.7(4) . . ?
F6 C8 C7 120.0(4) . . ?
C9 C8 C7 124.3(4) . . ?
F7 C9 C8 120.5(4) . . ?
F7 C9 C10 119.3(4) . . ?
C8 C9 C10 120.2(4) . . ?
F8 C10 C11 121.1(4) . . ?
F8 C10 C9 120.8(4) . . ?
C11 C10 C9 118.1(4) . . ?
F9 C11 C10 119.5(4) . . ?
F9 C11 C12 120.5(4) . . ?
C10 C11 C12 120.0(4) . . ?
F10 C12 C11 114.6(4) . . ?
F10 C12 C7 120.8(3) . . ?
C11 C12 C7 124.6(4) . . ?
C18 C13 C14 112.1(3) . . ?
C18 C13 B1 124.4(3) . . ?
C14 C13 B1 123.3(3) . . ?
F11 C14 C15 115.1(3) . . ?
F11 C14 C13 119.5(3) . . ?
C15 C14 C13 125.4(4) . . ?
F12 C15 C14 120.8(4) . . ?
F12 C15 C16 119.9(4) . . ?
C14 C15 C16 119.2(4) . . ?
F13 C16 C17 120.5(4) . . ?
F13 C16 C15 120.7(4) . . ?
C17 C16 C15 118.8(4) . . ?
F14 C17 C16 119.5(4) . . ?
F14 C17 C18 120.7(4) . . ?
C16 C17 C18 119.8(4) . . ?
F15 C18 C17 115.0(3) . . ?
F15 C18 C13 120.3(3) . . ?
C17 C18 C13 124.7(4) . . ?
C20 C19 N1 114.7(3) . . ?
C22 C21 N1 115.1(3) . . ?
C24 C23 C28 112.8(3) . . ?
C24 C23 B2 121.3(3) . . ?
C28 C23 B2 125.0(3) . . ?
F16 C24 C25 115.0(4) . . ?
F16 C24 C23 120.1(3) . . ?
C25 C24 C23 124.9(4) . . ?
F17 C25 C24 121.0(4) . . ?
F17 C25 C26 119.6(4) . . ?
C24 C25 C26 119.5(4) . . ?
F18 C26 C27 120.6(4) . . ?
F18 C26 C25 120.4(5) . . ?
C27 C26 C25 119.0(4) . . ?
F19 C27 C26 120.4(4) . . ?
F19 C27 C28 120.1(4) . . ?
C26 C27 C28 119.5(4) . . ?
F20 C28 C27 115.3(4) . . ?
F20 C28 C23 120.3(3) . . ?
C27 C28 C23 124.4(4) . . ?
C30 C29 C34 113.0(3) . . ?
C30 C29 B2 124.4(3) . . ?
C34 C29 B2 122.5(3) . . ?
F21 C30 C31 115.2(3) . . ?
F21 C30 C29 120.4(3) . . ?
C31 C30 C29 124.4(4) . . ?
F22 C31 C32 120.2(3) . . ?
F22 C31 C30 120.2(4) . . ?
C32 C31 C30 119.6(4) . . ?
F23 C32 C33 120.3(4) . . ?
F23 C32 C31 120.7(4) . . ?
C33 C32 C31 119.0(3) . . ?
F24 C33 C32 120.4(3) . . ?
F24 C33 C34 120.1(4) . . ?
C32 C33 C34 119.5(4) . . ?
F25 C34 C33 114.9(3) . . ?
F25 C34 C29 120.7(3) . . ?
C33 C34 C29 124.4(4) . . ?
C40 C35 C36 112.6(3) . . ?
C40 C35 B2 123.5(3) . . ?
C36 C35 B2 123.0(3) . . ?
F26 C36 C37 115.8(3) . . ?
F26 C36 C35 119.1(3) . . ?
C37 C36 C35 125.1(4) . . ?
F27 C37 C38 120.4(3) . . ?
F27 C37 C36 120.5(4) . . ?
C38 C37 C36 119.0(3) . . ?
F28 C38 C39 120.1(4) . . ?
F28 C38 C37 120.8(3) . . ?
C39 C38 C37 119.2(3) . . ?
F29 C39 C38 119.6(3) . . ?
F29 C39 C40 120.5(3) . . ?
C38 C39 C40 119.8(4) . . ?
F30 C40 C39 114.8(3) . . ?
F30 C40 C35 120.8(3) . . ?
C39 C40 C35 124.3(3) . . ?
C42 C41 N2 114.7(3) . . ?
C44 C43 N2 115.9(3) . . ?
C47 C46 C45 112.9(5) . . ?
C47 C47 C46 114.9(5) 2_565 . ?
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
B1 C13 1.641(6) . ?
B1 C1 1.650(6) . ?
B1 N1 1.650(5) . ?
B1 C7 1.660(5) . ?
B2 N2 1.638(5) . ?
B2 C35 1.645(5) . ?
B2 C29 1.651(5) . ?
B2 C23 1.657(5) . ?
N1 C21 1.516(5) . ?
N1 C19 1.521(5) . ?
N2 C43 1.505(5) . ?
N2 C41 1.519(5) . ?
F1 C2 1.355(4) . ?
F2 C3 1.345(5) . ?
F3 C4 1.329(5) . ?
F4 C5 1.335(4) . ?
F5 C6 1.354(4) . ?
F6 C8 1.348(5) . ?
F7 C9 1.339(5) . ?
F8 C10 1.334(5) . ?
F9 C11 1.342(5) . ?
F10 C12 1.351(4) . ?
F11 C14 1.356(4) . ?
F12 C15 1.338(4) . ?
F13 C16 1.336(4) . ?
F14 C17 1.344(4) . ?
F15 C18 1.351(4) . ?
F16 C24 1.350(4) . ?
F17 C25 1.341(5) . ?
F18 C26 1.344(5) . ?
F19 C27 1.342(5) . ?
F20 C28 1.360(4) . ?
F21 C30 1.355(4) . ?
F22 C31 1.343(4) . ?
F23 C32 1.341(4) . ?
F24 C33 1.342(4) . ?
F25 C34 1.350(4) . ?
F26 C36 1.356(4) . ?
F27 C37 1.343(4) . ?
F28 C38 1.341(4) . ?
F29 C39 1.338(4) . ?
F30 C40 1.350(4) . ?
C1 C2 1.386(5) . ?
C1 C6 1.389(5) . ?
C2 C3 1.384(6) . ?
C3 C4 1.375(6) . ?
C4 C5 1.358(6) . ?
C5 C6 1.382(5) . ?
C7 C12 1.384(5) . ?
C7 C8 1.390(5) . ?
C8 C9 1.372(6) . ?
C9 C10 1.373(6) . ?
C10 C11 1.370(6) . ?
C11 C12 1.374(5) . ?
C13 C18 1.390(5) . ?
C13 C14 1.396(5) . ?
C14 C15 1.366(5) . ?
C15 C16 1.374(6) . ?
C16 C17 1.372(6) . ?
C17 C18 1.373(5) . ?
C19 C20 1.505(6) . ?
C21 C22 1.503(5) . ?
C23 C24 1.378(5) . ?
C23 C28 1.386(5) . ?
C24 C25 1.369(6) . ?
C25 C26 1.373(6) . ?
C26 C27 1.358(6) . ?
C27 C28 1.384(6) . ?
C29 C30 1.383(5) . ?
C29 C34 1.384(5) . ?
C30 C31 1.376(5) . ?
C31 C32 1.367(5) . ?
C32 C33 1.361(6) . ?
C33 C34 1.383(5) . ?
C35 C40 1.382(5) . ?
C35 C36 1.392(5) . ?
C36 C37 1.375(5) . ?
C37 C38 1.367(5) . ?
C38 C39 1.364(5) . ?
C39 C40 1.380(5) . ?
C41 C42 1.497(6) . ?
C43 C44 1.491(6) . ?
C45 C46 1.515(8) . ?
C46 C47 1.510(7) . ?
C47 C47 1.505(9) 2_565 ?
