#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:08:31 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180289 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/03/7150393.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_7150393
loop_
_publ_author_name
'Loeb, Stephen J.'
'Tiburcio, Jorge'
'Vella, Sarah J.'
'Wisner, James A.'
_publ_section_title
;
 A versatile template for the formation of [2]pseudorotaxanes.
 1,2-Bis(pyridinium)ethane axles and 24-crown-8 ether wheels.
;
_journal_issue                   4
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              667
_journal_page_last               680
_journal_paper_doi               10.1039/b514528g
_journal_volume                  4
_journal_year                    2006
_chemical_formula_sum            'C50 H60 B2 F8 N4 O12'
_chemical_formula_weight         1082.64
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                91.475(2)
_cell_angle_beta                 96.658(2)
_cell_angle_gamma                91.858(2)
_cell_formula_units_Z            2
_cell_length_a                   11.6700(9)
_cell_length_b                   13.1966(10)
_cell_length_c                   17.1182(13)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      1.5
_cell_volume                     2616.0(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL XPREP'
_computing_molecular_graphics    'Bruker SHELXTL XP'
_computing_publication_material  'Bruker SHELXTL XCIF'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'hemisphere 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  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21185
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.20
_diffrn_standards_decay_%        <1
_diffrn_standards_number         '50 standard frames at start and end'
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.920885
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       yellow
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.084
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         9196
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0713
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1136P)²+2.5368P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1957
_refine_ls_wR_factor_ref         0.2168
_reflns_number_gt                6716
_reflns_number_total             9196
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b514528g.txt
_cod_data_source_block
'[2]pseudorotaxane_[(1,2-bis(4-phenylpyridinium)ethane)-DB24C8][BF4]2'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7150393
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
O1 O 0.75974(18) -0.47604(16) 0.37730(12) 0.0376(5) Uani 1 1 d . . .
O2 O 0.77406(18) -0.63852(16) 0.49469(12) 0.0373(5) Uani 1 1 d . . .
O3 O 0.58952(19) -0.71289(16) 0.57334(14) 0.0445(6) Uani 1 1 d . . .
O4 O 0.60822(19) -0.33696(16) 0.34607(13) 0.0410(5) Uani 1 1 d . . .
O5 O 0.0800(4) -0.4376(4) 0.0888(2) 0.1133(14) Uani 1 1 d . . .
O6 O 0.2618(3) -0.4525(3) 0.1118(2) 0.0862(10) Uani 1 1 d . . .
O101 O -0.12525(18) 0.17017(16) 0.14064(12) 0.0372(5) Uani 1 1 d . . .
O102 O 0.05985(19) 0.23719(16) 0.05627(13) 0.0411(5) Uani 1 1 d . . .
O103 O 0.25072(19) 0.17454(17) -0.00979(13) 0.0414(5) Uani 1 1 d . . .
O104 O -0.25039(19) 0.00329(16) 0.11936(13) 0.0395(5) Uani 1 1 d . . .
O105 O 0.3249(4) 0.0469(4) 0.4367(3) 0.1355(18) Uani 1 1 d . . .
O106 O 0.4884(3) 0.1135(3) 0.4217(2) 0.1009(12) Uani 1 1 d . . .
N1 N 0.4715(2) -0.56249(18) 0.40002(14) 0.0302(5) Uani 1 1 d . . .
N2 N 0.1705(4) -0.4260(3) 0.1307(2) 0.0639(9) Uani 1 1 d . . .
N101 N 0.0356(2) -0.04236(18) 0.10350(14) 0.0306(5) Uani 1 1 d . . .
N102 N 0.3930(4) 0.0803(3) 0.3959(3) 0.0784(12) Uani 1 1 d . . .
C1 C 0.5542(3) -0.5773(3) 0.1152(2) 0.0507(9) Uani 1 1 d . . .
H1A H 0.5331 -0.5115 0.1259 0.061 Uiso 1 1 calc R . .
C2 C 0.5886(4) -0.6017(3) 0.0429(2) 0.0603(11) Uani 1 1 d . . .
H2A H 0.5920 -0.5518 0.0057 0.072 Uiso 1 1 calc R . .
C3 C 0.6178(3) -0.6991(3) 0.0252(2) 0.0493(9) Uani 1 1 d . . .
H3A H 0.6406 -0.7154 -0.0238 0.059 Uiso 1 1 calc R . .
C4 C 0.6131(3) -0.7719(3) 0.0807(2) 0.0471(9) Uani 1 1 d . . .
H4A H 0.6319 -0.8381 0.0690 0.057 Uiso 1 1 calc R . .
C5 C 0.5805(3) -0.7476(3) 0.15379(19) 0.0411(8) Uani 1 1 d . . .
H5A H 0.5785 -0.7976 0.1910 0.049 Uiso 1 1 calc R . .
C6 C 0.5507(2) -0.6498(2) 0.17238(17) 0.0345(7) Uani 1 1 d . . .
C7 C 0.5204(2) -0.6209(2) 0.25110(17) 0.0315(6) Uani 1 1 d . . .
C8 C 0.4554(3) -0.5364(2) 0.26362(18) 0.0356(7) Uani 1 1 d . . .
H8A H 0.4267 -0.4987 0.2210 0.043 Uiso 1 1 calc R . .
C9 C 0.4334(3) -0.5082(2) 0.33712(18) 0.0351(7) Uani 1 1 d . . .
H9A H 0.3914 -0.4507 0.3442 0.042 Uiso 1 1 calc R . .
C10 C 0.5323(3) -0.6453(2) 0.39059(18) 0.0351(7) Uani 1 1 d . . .
H10A H 0.5573 -0.6830 0.4340 0.042 Uiso 1 1 calc R . .
C11 C 0.5579(3) -0.6750(2) 0.31741(18) 0.0371(7) Uani 1 1 d . . .
H11A H 0.6011 -0.7322 0.3120 0.045 Uiso 1 1 calc R . .
C12 C 0.4476(2) -0.5299(2) 0.47947(16) 0.0316(6) Uani 1 1 d . . .
H12A H 0.4312 -0.5887 0.5097 0.038 Uiso 1 1 calc R . .
H12B H 0.3807 -0.4878 0.4756 0.038 Uiso 1 1 calc R . .
C13 C 0.6683(3) -0.3658(2) 0.28519(19) 0.0383(7) Uani 1 1 d . . .
C14 C 0.6531(3) -0.3269(3) 0.2109(2) 0.0457(8) Uani 1 1 d . . .
H14A H 0.5963 -0.2800 0.1989 0.055 Uiso 1 1 calc R . .
C15 C 0.7209(3) -0.3564(3) 0.1538(2) 0.0509(9) Uani 1 1 d . . .
H15A H 0.7108 -0.3285 0.1042 0.061 Uiso 1 1 calc R . .
C16 C 0.8030(3) -0.4269(3) 0.1707(2) 0.0503(9) Uani 1 1 d . . .
H16A H 0.8489 -0.4467 0.1325 0.060 Uiso 1 1 calc R . .
C17 C 0.8184(3) -0.4695(3) 0.2448(2) 0.0429(8) Uani 1 1 d . . .
H17A H 0.8738 -0.5179 0.2555 0.052 Uiso 1 1 calc R . .
C18 C 0.7513(3) -0.4396(2) 0.30263(18) 0.0368(7) Uani 1 1 d . . .
C19 C 0.8535(3) -0.5411(3) 0.39694(19) 0.0401(7) Uani 1 1 d . . .
H19A H 0.9250 -0.5080 0.3858 0.048 Uiso 1 1 calc R . .
H19B H 0.8418 -0.6032 0.3651 0.048 Uiso 1 1 calc R . .
C20 C 0.8619(3) -0.5656(3) 0.4821(2) 0.0419(8) Uani 1 1 d . . .
H20A H 0.9371 -0.5921 0.4987 0.050 Uiso 1 1 calc R . .
H20B H 0.8535 -0.5044 0.5132 0.050 Uiso 1 1 calc R . .
C21 C 0.7899(3) -0.6749(3) 0.57266(18) 0.0406(8) Uani 1 1 d . . .
H21D H 0.7834 -0.6195 0.6101 0.049 Uiso 1 1 calc R . .
H21E H 0.8663 -0.7017 0.5833 0.049 Uiso 1 1 calc R . .
C22 C 0.7007(3) -0.7559(3) 0.58155(19) 0.0420(8) Uani 1 1 d . . .
H22A H 0.7036 -0.8091 0.5417 0.050 Uiso 1 1 calc R . .
H22B H 0.7157 -0.7855 0.6329 0.050 Uiso 1 1 calc R . .
C23 C 0.4982(3) -0.7814(3) 0.5891(3) 0.0565(10) Uani 1 1 d . . .
H23A H 0.5261 -0.8498 0.5912 0.068 Uiso 1 1 calc R . .
H23B H 0.4356 -0.7799 0.5467 0.068 Uiso 1 1 calc R . .
C24 C 0.5456(3) -0.2454(3) 0.3356(2) 0.0555(10) Uani 1 1 d . . .
H24A H 0.4818 -0.2557 0.2942 0.067 Uiso 1 1 calc R . .
H24B H 0.5960 -0.1911 0.3208 0.067 Uiso 1 1 calc R . .
C25 C 0.1675(5) -0.3832(4) 0.2092(3) 0.0830(14) Uani 1 1 d . . .
H25A H 0.0899 -0.3658 0.2159 0.124 Uiso 1 1 calc R . .
H25B H 0.2172 -0.3235 0.2165 0.124 Uiso 1 1 calc R . .
H25C H 0.1934 -0.4322 0.2473 0.124 Uiso 1 1 calc R . .
C101 C -0.1007(3) -0.1954(3) 0.3497(2) 0.0439(8) Uani 1 1 d . . .
H10B H -0.1489 -0.2249 0.3076 0.053 Uiso 1 1 calc R . .
C102 C -0.1148(3) -0.2224(3) 0.4256(2) 0.0542(10) Uani 1 1 d . . .
H10C H -0.1726 -0.2696 0.4343 0.065 Uiso 1 1 calc R . .
C103 C -0.0432(4) -0.1794(3) 0.4886(2) 0.0540(10) Uani 1 1 d . . .
H10D H -0.0524 -0.1976 0.5397 0.065 Uiso 1 1 calc R . .
C104 C 0.0420(3) -0.1094(3) 0.4752(2) 0.0500(9) Uani 1 1 d . . .
H10E H 0.0903 -0.0804 0.5175 0.060 Uiso 1 1 calc R . .
C105 C 0.0564(3) -0.0817(2) 0.39961(18) 0.0390(7) Uani 1 1 d . . .
H10F H 0.1141 -0.0342 0.3914 0.047 Uiso 1 1 calc R . .
C106 C -0.0151(3) -0.1246(2) 0.33561(17) 0.0331(7) Uani 1 1 d . . .
C107 C 0.0004(2) -0.0950(2) 0.25471(17) 0.0305(6) Uani 1 1 d . . .
C108 C -0.0313(3) -0.1603(2) 0.19012(18) 0.0351(7) Uani 1 1 d . . .
H10G H -0.0655 -0.2234 0.1977 0.042 Uiso 1 1 calc R . .
C109 C -0.0133(3) -0.1335(2) 0.11601(18) 0.0342(7) Uani 1 1 d . . .
H10H H -0.0348 -0.1785 0.0738 0.041 Uiso 1 1 calc R . .
C110 C 0.0646(2) 0.0242(2) 0.16409(17) 0.0329(7) Uani 1 1 d . . .
H11B H 0.0963 0.0876 0.1547 0.039 Uiso 1 1 calc R . .
C111 C 0.0479(2) -0.0003(2) 0.23890(18) 0.0333(7) Uani 1 1 d . . .
H11C H 0.0685 0.0467 0.2800 0.040 Uiso 1 1 calc R . .
C112 C 0.0563(3) -0.0161(2) 0.02272(17) 0.0338(7) Uani 1 1 d . . .
H11D H 0.0849 -0.0744 -0.0037 0.041 Uiso 1 1 calc R . .
H11E H 0.1140 0.0387 0.0247 0.041 Uiso 1 1 calc R . .
C113 C -0.2412(3) 0.0479(2) 0.19339(19) 0.0389(7) Uani 1 1 d . . .
C114 C -0.2940(3) 0.0105(3) 0.2554(2) 0.0523(9) Uani 1 1 d . . .
H11F H -0.3393 -0.0491 0.2484 0.063 Uiso 1 1 calc R . .
C116 C -0.2129(3) 0.1485(3) 0.3395(2) 0.0528(10) Uani 1 1 d . . .
H11G H -0.2033 0.1822 0.3883 0.063 Uiso 1 1 calc R . .
C115 C -0.2797(4) 0.0614(3) 0.3285(2) 0.0598(11) Uani 1 1 d . . .
H11H H -0.3159 0.0359 0.3699 0.072 Uiso 1 1 calc R . .
C117 C -0.1594(3) 0.1867(3) 0.2778(2) 0.0467(8) Uani 1 1 d . . .
H11I H -0.1134 0.2458 0.2856 0.056 Uiso 1 1 calc R . .
C118 C -0.1738(3) 0.1376(2) 0.20480(18) 0.0368(7) Uani 1 1 d . . .
C119 C -0.0819(3) 0.2739(2) 0.1440(2) 0.0434(8) Uani 1 1 d . . .
H11J H -0.0191 0.2840 0.1861 0.052 Uiso 1 1 calc R . .
H11K H -0.1426 0.3196 0.1535 0.052 Uiso 1 1 calc R . .
C120 C -0.0404(3) 0.2935(3) 0.0664(2) 0.0461(8) Uani 1 1 d . . .
H12C H -0.1013 0.2747 0.0245 0.055 Uiso 1 1 calc R . .
H12D H -0.0222 0.3654 0.0628 0.055 Uiso 1 1 calc R . .
C121 C 0.1653(3) 0.2952(3) 0.0686(2) 0.0453(8) Uani 1 1 d . . .
H12E H 0.1721 0.3303 0.1195 0.054 Uiso 1 1 calc R . .
H12F H 0.1671 0.3456 0.0284 0.054 Uiso 1 1 calc R . .
C122 C 0.2630(3) 0.2259(3) 0.0651(2) 0.0471(9) Uani 1 1 d . . .
H12G H 0.3357 0.2645 0.0729 0.057 Uiso 1 1 calc R . .
H12H H 0.2627 0.1770 0.1064 0.057 Uiso 1 1 calc R . .
C123 C 0.3445(3) 0.1110(3) -0.0196(2) 0.0495(9) Uani 1 1 d . . .
H12I H 0.3414 0.0531 0.0140 0.059 Uiso 1 1 calc R . .
H12J H 0.4170 0.1483 -0.0044 0.059 Uiso 1 1 calc R . .
C124 C -0.3384(3) -0.0751(3) 0.1035(2) 0.0491(9) Uani 1 1 d . . .
H12K H -0.4123 -0.0493 0.1137 0.059 Uiso 1 1 calc R . .
H12L H -0.3211 -0.1313 0.1379 0.059 Uiso 1 1 calc R . .
C125 C 0.3606(5) 0.0866(5) 0.3121(4) 0.0972(18) Uani 1 1 d . . .
H12M H 0.2842 0.0574 0.2985 0.146 Uiso 1 1 calc R . .
H12N H 0.4141 0.0502 0.2844 0.146 Uiso 1 1 calc R . .
H12O H 0.3620 0.1564 0.2976 0.146 Uiso 1 1 calc R . .
B1 B 0.1628(4) 0.3374(4) 0.3296(3) 0.0560(12) Uani 1 1 d . . .
B101 B 0.3214(3) -0.1329(3) 0.1605(2) 0.0436(9) Uani 1 1 d . . .
F1 F 0.1890(6) 0.3911(6) 0.2780(4) 0.274(5) Uani 1 1 d . . .
F2 F 0.0625(3) 0.3435(5) 0.3531(3) 0.167(2) Uani 1 1 d . . .
F3 F 0.1462(5) 0.2433(4) 0.2950(3) 0.194(3) Uani 1 1 d . . .
F4 F 0.2464(3) 0.3321(4) 0.3911(2) 0.1351(16) Uani 1 1 d . . .
F101 F 0.3195(3) -0.0302(2) 0.14412(17) 0.0935(9) Uani 1 1 d . . .
F102 F 0.2386(2) -0.1827(2) 0.10695(15) 0.0786(8) Uani 1 1 d . . .
F103 F 0.42632(19) -0.1714(2) 0.15488(15) 0.0747(7) Uani 1 1 d . . .
F104 F 0.2889(2) -0.14356(18) 0.23500(13) 0.0692(7) Uani 1 1 d . . .
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C18 O1 C19 115.3(2) . . ?
C20 O2 C21 111.4(2) . . ?
C22 O3 C23 114.0(3) . . ?
C13 O4 C24 116.0(2) . . ?
C118 O101 C119 116.5(2) . . ?
C121 O102 C120 114.4(3) . . ?
C123 O103 C122 112.5(3) . . ?
C113 O104 C124 115.5(2) . . ?
C10 N1 C9 120.0(2) . . ?
C10 N1 C12 119.9(2) . . ?
C9 N1 C12 120.1(2) . . ?
O6 N2 O5 123.5(5) . . ?
O6 N2 C25 118.6(4) . . ?
O5 N2 C25 117.7(5) . . ?
C110 N101 C109 120.1(2) . . ?
C110 N101 C112 120.6(2) . . ?
C109 N101 C112 119.3(2) . . ?
O105 N102 O106 123.2(5) . . ?
O105 N102 C125 119.8(5) . . ?
O106 N102 C125 116.9(5) . . ?
C2 C1 C6 120.9(3) . . ?
C3 C2 C1 120.5(4) . . ?
C4 C3 C2 119.2(3) . . ?
C3 C4 C5 120.5(3) . . ?
C4 C5 C6 120.9(3) . . ?
C5 C6 C1 117.9(3) . . ?
C5 C6 C7 121.9(3) . . ?
C1 C6 C7 120.1(3) . . ?
C11 C7 C8 116.3(3) . . ?
C11 C7 C6 121.7(3) . . ?
C8 C7 C6 122.0(3) . . ?
C9 C8 C7 121.0(3) . . ?
N1 C9 C8 121.0(3) . . ?
N1 C10 C11 120.6(3) . . ?
C10 C11 C7 121.1(3) . . ?
N1 C12 C12 109.2(3) . 2_646 ?
O4 C13 C14 124.6(3) . . ?
O4 C13 C18 115.8(3) . . ?
C14 C13 C18 119.6(3) . . ?
C13 C14 C15 121.1(3) . . ?
C16 C15 C14 119.6(3) . . ?
C15 C16 C17 120.6(3) . . ?
C18 C17 C16 120.1(3) . . ?
O1 C18 C17 124.8(3) . . ?
O1 C18 C13 116.2(3) . . ?
C17 C18 C13 119.0(3) . . ?
O1 C19 C20 110.1(3) . . ?
O2 C20 C19 110.0(3) . . ?
O2 C21 C22 109.5(3) . . ?
O3 C22 C21 109.1(3) . . ?
O3 C23 C24 111.4(3) . 2_646 ?
O4 C24 C23 108.1(3) . 2_646 ?
C102 C101 C106 120.7(3) . . ?
C103 C102 C101 120.1(4) . . ?
C104 C103 C102 119.6(3) . . ?
C103 C104 C105 120.7(3) . . ?
C104 C105 C106 120.3(3) . . ?
C101 C106 C105 118.6(3) . . ?
C101 C106 C107 121.1(3) . . ?
C105 C106 C107 120.3(3) . . ?
C108 C107 C111 116.4(3) . . ?
C108 C107 C106 121.7(3) . . ?
C111 C107 C106 121.9(3) . . ?
C109 C108 C107 121.2(3) . . ?
N101 C109 C108 120.5(3) . . ?
N101 C110 C111 120.9(3) . . ?
C110 C111 C107 120.8(3) . . ?
N101 C112 C112 109.5(3) . 2 ?
O104 C113 C114 124.7(3) . . ?
O104 C113 C118 116.2(3) . . ?
C114 C113 C118 119.1(3) . . ?
C113 C114 C115 120.5(4) . . ?
C115 C116 C117 120.0(4) . . ?
C116 C115 C114 120.1(4) . . ?
C118 C117 C116 120.5(4) . . ?
O101 C118 C117 124.5(3) . . ?
O101 C118 C113 115.7(3) . . ?
C117 C118 C113 119.8(3) . . ?
O101 C119 C120 106.7(3) . . ?
O102 C120 C119 111.2(3) . . ?
O102 C121 C122 108.9(3) . . ?
O103 C122 C121 109.0(3) . . ?
O103 C123 C124 109.9(3) . 2 ?
O104 C124 C123 109.7(3) . 2 ?
F1 B1 F2 119.7(7) . . ?
F1 B1 F4 113.8(4) . . ?
F2 B1 F4 111.4(4) . . ?
F1 B1 F3 104.7(6) . . ?
F2 B1 F3 97.1(4) . . ?
F4 B1 F3 107.8(5) . . ?
F103 B101 F104 111.5(3) . . ?
F103 B101 F102 110.1(3) . . ?
F104 B101 F102 108.3(3) . . ?
F103 B101 F101 112.0(3) . . ?
F104 B101 F101 107.5(3) . . ?
F102 B101 F101 107.3(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
O1 C18 1.372(4) . ?
O1 C19 1.428(4) . ?
O2 C20 1.422(4) . ?
O2 C21 1.424(4) . ?
O3 C22 1.427(4) . ?
O3 C23 1.429(4) . ?
O4 C13 1.374(4) . ?
O4 C24 1.436(4) . ?
O5 N2 1.209(5) . ?
O6 N2 1.208(5) . ?
O101 C118 1.365(4) . ?
O101 C119 1.441(4) . ?
O102 C121 1.420(4) . ?
O102 C120 1.431(4) . ?
O103 C123 1.423(4) . ?
O103 C122 1.425(4) . ?
O104 C113 1.375(4) . ?
O104 C124 1.432(4) . ?
O105 N102 1.198(5) . ?
O106 N102 1.213(5) . ?
N1 C10 1.338(4) . ?
N1 C9 1.349(4) . ?
N1 C12 1.476(4) . ?
N2 C25 1.449(6) . ?
N101 C110 1.347(4) . ?
N101 C109 1.347(4) . ?
N101 C112 1.479(4) . ?
N102 C125 1.447(7) . ?
C1 C2 1.379(5) . ?
C1 C6 1.389(5) . ?
C2 C3 1.376(6) . ?
C3 C4 1.373(5) . ?
C4 C5 1.383(5) . ?
C5 C6 1.387(5) . ?
C6 C7 1.476(4) . ?
C7 C11 1.392(4) . ?
C7 C8 1.395(4) . ?
C8 C9 1.358(4) . ?
C10 C11 1.372(4) . ?
C12 C12 1.523(6) 2_646 ?
C13 C14 1.379(5) . ?
C13 C18 1.408(5) . ?
C14 C15 1.382(5) . ?
C15 C16 1.370(5) . ?
C16 C17 1.395(5) . ?
C17 C18 1.389(4) . ?
C19 C20 1.494(4) . ?
C21 C22 1.491(5) . ?
C23 C24 1.480(5) 2_646 ?
C24 C23 1.480(5) 2_646 ?
C101 C102 1.384(5) . ?
C101 C106 1.391(5) . ?
C102 C103 1.383(6) . ?
C103 C104 1.378(6) . ?
C104 C105 1.381(5) . ?
C105 C106 1.394(4) . ?
C106 C107 1.478(4) . ?
C107 C108 1.392(4) . ?
C107 C111 1.397(4) . ?
C108 C109 1.364(4) . ?
C110 C111 1.363(4) . ?
C112 C112 1.525(6) 2 ?
C113 C114 1.382(5) . ?
C113 C118 1.397(5) . ?
C114 C115 1.395(6) . ?
C116 C115 1.364(6) . ?
C116 C117 1.385(5) . ?
C117 C118 1.383(5) . ?
C119 C120 1.492(5) . ?
C121 C122 1.490(5) . ?
C123 C124 1.493(5) 2 ?
C124 C123 1.493(5) 2 ?
B1 F1 1.206(6) . ?
B1 F2 1.285(5) . ?
B1 F4 1.355(6) . ?
B1 F3 1.360(6) . ?
B101 F103 1.354(4) . ?
B101 F104 1.381(4) . ?
B101 F102 1.389(5) . ?
B101 F101 1.391(5) . ?
