#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:08:31 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180289 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/03/7150392.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_7150392
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            'C56 H62 B2 F8 N6 O12'
_chemical_formula_weight         1184.74
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 111.498(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.2482(7)
_cell_length_b                   37.030(2)
_cell_length_c                   13.0751(7)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      1.5
_cell_volume                     5517.7(5)
_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 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0640
_diffrn_reflns_av_sigmaI/netI    0.0627
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18652
_diffrn_reflns_theta_full        20.81
_diffrn_reflns_theta_max         20.81
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        <1
_diffrn_standards_number         '50 standard frames at start and end'
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.905246
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       yellow
_exptl_crystal_F_000             2472
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.124
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         5635
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.1529
_refine_ls_R_factor_gt           0.1121
_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)+(0.0301P)²+45.0171P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2105
_refine_ls_wR_factor_ref         0.2335
_reflns_number_gt                4040
_reflns_number_total             5635
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b514528g.txt
_cod_data_source_block
'[2]pseudorotaxane_[(1,2-bis(4,4'-bipyridinium)ethane)-DN24C8][BF4]2'
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7150392
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
O1 O 0.4911(5) 0.04586(16) 0.2329(5) 0.0385(16) Uani 1 1 d . . .
O2 O 0.5144(5) 0.07040(16) 0.0270(5) 0.0407(17) Uani 1 1 d . . .
O3 O 0.3787(6) 0.12398(16) -0.1180(5) 0.0426(17) Uani 1 1 d . . .
O4 O 0.2355(5) 0.18739(15) -0.1384(4) 0.0316(15) Uani 1 1 d . . .
O5 O 0.1253(5) 0.20573(15) -0.0117(5) 0.0341(15) Uani 1 1 d . . .
O6 O 0.0683(5) 0.15957(16) 0.1497(5) 0.0405(17) Uani 1 1 d . . .
O7 O 0.2408(6) 0.13685(17) 0.3473(5) 0.0490(18) Uani 1 1 d . . .
O8 O 0.4122(6) 0.0791(2) 0.3667(5) 0.0541(19) Uani 1 1 d . . .
O9 O 0.7324(8) -0.0481(3) 0.3590(7) 0.086(3) Uani 1 1 d . . .
O10 O 0.7942(7) -0.0504(2) 0.2283(6) 0.071(2) Uani 1 1 d . . .
O11 O 0.7227(13) 0.1671(5) -0.1426(12) 0.190(7) Uani 1 1 d . . .
O12 O 0.6081(10) 0.1856(3) -0.0723(9) 0.113(4) Uani 1 1 d . . .
N1 N 0.4702(7) 0.3626(2) 0.1372(7) 0.047(2) Uani 1 1 d . . .
N2 N 0.4092(6) 0.17376(17) 0.1496(6) 0.0265(18) Uani 1 1 d . . .
N3 N 0.2340(6) 0.08830(17) 0.0777(6) 0.0241(17) Uani 1 1 d . . .
N4 N 0.0513(6) -0.09168(19) 0.0928(6) 0.0337(19) Uani 1 1 d . . .
N5 N 0.8109(8) -0.0477(2) 0.3247(7) 0.048(2) Uani 1 1 d . . .
N6 N 0.6482(11) 0.1877(3) -0.1405(10) 0.088(3) Uani 1 1 d . . .
C1 C 0.4542(9) 0.3454(3) 0.2207(9) 0.052(3) Uani 1 1 d . . .
H1A H 0.4522 0.3592 0.2794 0.063 Uiso 1 1 calc R . .
C2 C 0.4406(8) 0.3088(2) 0.2251(8) 0.037(2) Uani 1 1 d . . .
H2A H 0.4298 0.2984 0.2854 0.044 Uiso 1 1 calc R . .
C3 C 0.4429(7) 0.2875(2) 0.1395(7) 0.022(2) Uani 1 1 d . . .
C4 C 0.4578(7) 0.3048(2) 0.0523(7) 0.031(2) Uani 1 1 d . . .
H4A H 0.4595 0.2917 -0.0077 0.038 Uiso 1 1 calc R . .
C5 C 0.4702(8) 0.3422(3) 0.0548(9) 0.043(3) Uani 1 1 d . . .
H5A H 0.4790 0.3534 -0.0054 0.052 Uiso 1 1 calc R . .
C6 C 0.4322(7) 0.2477(2) 0.1438(7) 0.025(2) Uani 1 1 d . . .
C7 C 0.3818(7) 0.2312(2) 0.2104(7) 0.034(2) Uani 1 1 d . . .
H7A H 0.3535 0.2454 0.2538 0.040 Uiso 1 1 calc R . .
C8 C 0.3723(7) 0.1947(2) 0.2142(7) 0.033(2) Uani 1 1 d . . .
H8A H 0.3402 0.1843 0.2615 0.040 Uiso 1 1 calc R . .
C9 C 0.4589(7) 0.1887(2) 0.0842(7) 0.029(2) Uani 1 1 d . . .
H9A H 0.4844 0.1739 0.0401 0.035 Uiso 1 1 calc R . .
C10 C 0.4730(7) 0.2248(2) 0.0808(7) 0.025(2) Uani 1 1 d . . .
H10A H 0.5100 0.2345 0.0363 0.030 Uiso 1 1 calc R . .
C11 C 0.3882(8) 0.1343(2) 0.1471(7) 0.033(2) Uani 1 1 d . . .
H11A H 0.3992 0.1258 0.2203 0.040 Uiso 1 1 calc R . .
H11B H 0.4436 0.1219 0.1222 0.040 Uiso 1 1 calc R . .
C12 C 0.2654(7) 0.1266(2) 0.0705(7) 0.033(2) Uani 1 1 d . . .
H12A H 0.2112 0.1421 0.0888 0.040 Uiso 1 1 calc R . .
H12B H 0.2582 0.1321 -0.0043 0.040 Uiso 1 1 calc R . .
C13 C 0.1830(7) 0.0789(2) 0.1483(7) 0.030(2) Uani 1 1 d . . .
H13A H 0.1698 0.0964 0.1934 0.037 Uiso 1 1 calc R . .
C14 C 0.1501(8) 0.0442(2) 0.1553(7) 0.029(2) Uani 1 1 d . . .
H14A H 0.1150 0.0381 0.2051 0.034 Uiso 1 1 calc R . .
C15 C 0.1691(7) 0.0179(2) 0.0878(6) 0.023(2) Uani 1 1 d . . .
C16 C 0.2213(8) 0.0287(2) 0.0155(8) 0.037(2) Uani 1 1 d . . .
H16A H 0.2341 0.0117 -0.0315 0.045 Uiso 1 1 calc R . .
C17 C 0.2549(8) 0.0638(2) 0.0115(7) 0.033(2) Uani 1 1 d . . .
H17A H 0.2916 0.0705 -0.0365 0.040 Uiso 1 1 calc R . .
C18 C 0.1294(7) -0.0203(2) 0.0905(6) 0.022(2) Uani 1 1 d . . .
C19 C 0.0811(8) -0.0314(2) 0.1640(8) 0.039(2) Uani 1 1 d . . .
H19A H 0.0731 -0.0152 0.2152 0.047 Uiso 1 1 calc R . .
C20 C 0.0440(9) -0.0668(3) 0.1623(8) 0.043(3) Uani 1 1 d . . .
H20A H 0.0117 -0.0736 0.2137 0.052 Uiso 1 1 calc R . .
C21 C 0.1007(9) -0.0808(2) 0.0251(8) 0.044(3) Uani 1 1 d . . .
H21A H 0.1107 -0.0978 -0.0231 0.053 Uiso 1 1 calc R . .
C22 C 0.1394(8) -0.0461(2) 0.0194(7) 0.037(2) Uani 1 1 d . . .
H22A H 0.1721 -0.0403 -0.0324 0.044 Uiso 1 1 calc R . .
C23 C 0.4013(8) 0.0420(3) 0.3631(8) 0.040(3) Uani 1 1 d . . .
C24 C 0.3509(8) 0.0234(3) 0.4223(8) 0.045(3) Uani 1 1 d . . .
H24A H 0.3265 0.0357 0.4723 0.054 Uiso 1 1 calc R . .
C25 C 0.3342(8) -0.0141(3) 0.4103(8) 0.049(3) Uani 1 1 d . . .
C26 C 0.2774(9) -0.0343(4) 0.4669(9) 0.061(3) Uani 1 1 d . . .
H26A H 0.2522 -0.0230 0.5179 0.073 Uiso 1 1 calc R . .
C27 C 0.2588(9) -0.0703(4) 0.4477(9) 0.064(4) Uani 1 1 d . . .
H27A H 0.2197 -0.0832 0.4850 0.077 Uiso 1 1 calc R . .
C28 C 0.2970(10) -0.0884(3) 0.3737(9) 0.060(3) Uani 1 1 d . . .
H28A H 0.2827 -0.1130 0.3618 0.072 Uiso 1 1 calc R . .
C29 C 0.3551(9) -0.0704(3) 0.3184(9) 0.053(3) Uani 1 1 d . . .
H29A H 0.3808 -0.0825 0.2692 0.063 Uiso 1 1 calc R . .
C30 C 0.3759(8) -0.0331(3) 0.3367(8) 0.046(3) Uani 1 1 d . . .
C31 C 0.4314(8) -0.0119(3) 0.2783(7) 0.041(3) Uani 1 1 d . . .
H31A H 0.4611 -0.0234 0.2309 0.049 Uiso 1 1 calc R . .
C32 C 0.4424(8) 0.0247(3) 0.2894(8) 0.037(2) Uani 1 1 d . . .
C33 C 0.5520(8) 0.0283(3) 0.1731(8) 0.040(3) Uani 1 1 d . . .
H33A H 0.4984 0.0129 0.1170 0.048 Uiso 1 1 calc R . .
H33B H 0.6139 0.0132 0.2223 0.048 Uiso 1 1 calc R . .
C34 C 0.6029(8) 0.0555(3) 0.1214(8) 0.042(3) Uani 1 1 d . . .
H34A H 0.6391 0.0745 0.1737 0.050 Uiso 1 1 calc R . .
H34B H 0.6632 0.0444 0.1002 0.050 Uiso 1 1 calc R . .
C35 C 0.5623(8) 0.0937(3) -0.0319(8) 0.043(3) Uani 1 1 d . . .
H35A H 0.6249 0.0815 -0.0469 0.052 Uiso 1 1 calc R . .
H35B H 0.5946 0.1151 0.0113 0.052 Uiso 1 1 calc R . .
C36 C 0.4670(8) 0.1041(2) -0.1374(8) 0.039(2) Uani 1 1 d . . .
H36A H 0.4999 0.1184 -0.1812 0.047 Uiso 1 1 calc R . .
H36B H 0.4331 0.0824 -0.1786 0.047 Uiso 1 1 calc R . .
C37 C 0.2867(9) 0.1354(2) -0.2165(7) 0.041(3) Uani 1 1 d . . .
H37A H 0.2128 0.1252 -0.2188 0.049 Uiso 1 1 calc R . .
H37B H 0.3020 0.1265 -0.2797 0.049 Uiso 1 1 calc R . .
C38 C 0.2770(8) 0.1757(2) -0.2225(7) 0.037(2) Uani 1 1 d . . .
H38A H 0.3530 0.1864 -0.2108 0.044 Uiso 1 1 calc R . .
H38B H 0.2226 0.1831 -0.2942 0.044 Uiso 1 1 calc R . .
C39 C 0.2154(8) 0.2242(2) -0.1371(7) 0.034(2) Uani 1 1 d . . .
C40 C 0.2432(7) 0.2493(2) -0.1957(7) 0.031(2) Uani 1 1 d . . .
H40A H 0.2781 0.2425 -0.2450 0.037 Uiso 1 1 calc R . .
C41 C 0.2212(8) 0.2859(2) -0.1849(7) 0.033(2) Uani 1 1 d . . .
C42 C 0.2511(8) 0.3129(3) -0.2447(8) 0.046(3) Uani 1 1 d . . .
H42A H 0.2848 0.3061 -0.2950 0.056 Uiso 1 1 calc R . .
C43 C 0.2332(9) 0.3486(3) -0.2325(9) 0.051(3) Uani 1 1 d . . .
H43A H 0.2570 0.3659 -0.2715 0.061 Uiso 1 1 calc R . .
C44 C 0.1788(9) 0.3589(3) -0.1608(9) 0.052(3) Uani 1 1 d . . .
H44A H 0.1644 0.3832 -0.1532 0.062 Uiso 1 1 calc R . .
C45 C 0.1459(8) 0.3336(3) -0.1011(8) 0.048(3) Uani 1 1 d . . .
H45A H 0.1100 0.3409 -0.0531 0.058 Uiso 1 1 calc R . .
C46 C 0.1662(8) 0.2962(2) -0.1120(8) 0.036(2) Uani 1 1 d . . .
C47 C 0.1341(8) 0.2693(2) -0.0531(7) 0.033(2) Uani 1 1 d . . .
H47A H 0.0961 0.2758 -0.0060 0.039 Uiso 1 1 calc R . .
C48 C 0.1575(8) 0.2336(2) -0.0634(7) 0.031(2) Uani 1 1 d . . .
C49 C 0.0382(8) 0.2131(2) 0.0333(8) 0.038(2) Uani 1 1 d . . .
H49A H -0.0246 0.2272 -0.0183 0.045 Uiso 1 1 calc R . .
H49B H 0.0722 0.2269 0.1006 0.045 Uiso 1 1 calc R . .
C50 C -0.0098(9) 0.1781(3) 0.0570(9) 0.049(3) Uani 1 1 d . . .
H50A H -0.0821 0.1830 0.0690 0.059 Uiso 1 1 calc R . .
H50B H -0.0289 0.1626 -0.0069 0.059 Uiso 1 1 calc R . .
C51 C 0.0819(8) 0.1757(3) 0.2515(8) 0.045(3) Uani 1 1 d . . .
H51A H 0.0071 0.1849 0.2499 0.054 Uiso 1 1 calc R . .
H51B H 0.1366 0.1957 0.2661 0.054 Uiso 1 1 calc R . .
C52 C 0.1268(10) 0.1481(3) 0.3380(9) 0.055(3) Uani 1 1 d . . .
H52A H 0.1296 0.1579 0.4077 0.066 Uiso 1 1 calc R . .
H52B H 0.0743 0.1275 0.3203 0.066 Uiso 1 1 calc R . .
C53 C 0.2819(13) 0.1100(4) 0.4342(9) 0.082(4) Uani 1 1 d . . .
H53A H 0.2773 0.1199 0.5012 0.099 Uiso 1 1 calc R . .
H53B H 0.2311 0.0890 0.4138 0.099 Uiso 1 1 calc R . .
C54 C 0.3949(10) 0.0996(4) 0.4534(9) 0.070(4) Uani 1 1 d . . .
H54A H 0.4225 0.0853 0.5201 0.084 Uiso 1 1 calc R . .
H54B H 0.4433 0.1211 0.4666 0.084 Uiso 1 1 calc R . .
C55 C 0.9336(10) -0.0446(3) 0.4035(8) 0.063(3) Uani 1 1 d . . .
H55A H 0.9340 -0.0422 0.4767 0.095 Uiso 1 1 calc R . .
H55B H 0.9697 -0.0238 0.3856 0.095 Uiso 1 1 calc R . .
H55C H 0.9766 -0.0659 0.3992 0.095 Uiso 1 1 calc R . .
C56 C 0.6081(15) 0.2144(5) -0.2232(14) 0.171(10) Uani 1 1 d . . .
H56A H 0.5494 0.2290 -0.2106 0.257 Uiso 1 1 calc R . .
H56B H 0.5749 0.2030 -0.2938 0.257 Uiso 1 1 calc R . .
H56C H 0.6726 0.2294 -0.2214 0.257 Uiso 1 1 calc R . .
B1 B 0.9169(11) 0.0555(4) 0.2962(11) 0.048(3) Uani 1 1 d . . .
B2 B 0.8000(13) 0.2755(4) 0.0224(11) 0.059(4) Uani 1 1 d . . .
F1 F 0.8921(6) 0.08029(17) 0.2149(5) 0.075(2) Uani 1 1 d . . .
F2 F 0.8715(9) 0.0597(4) 0.3644(7) 0.220(8) Uani 1 1 d . . .
F3 F 0.8640(9) 0.0244(2) 0.2344(9) 0.162(5) Uani 1 1 d . . .
F4 F 1.0301(6) 0.0452(2) 0.3360(5) 0.088(2) Uani 1 1 d . . .
F5 F 0.8530(10) 0.3083(3) 0.0616(8) 0.152(4) Uani 1 1 d . . .
F6 F 0.6859(7) 0.2787(3) 0.0053(7) 0.119(3) Uani 1 1 d . . .
F7 F 0.8115(7) 0.2696(2) -0.0755(5) 0.107(3) Uani 1 1 d . . .
F8 F 0.8557(6) 0.2510(2) 0.0999(6) 0.093(2) 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
C32 O1 C33 117.4(7) . . ?
C35 O2 C34 111.8(7) . . ?
C36 O3 C37 113.5(7) . . ?
C39 O4 C38 114.7(6) . . ?
C48 O5 C49 117.2(7) . . ?
C51 O6 C50 114.2(7) . . ?
C52 O7 C53 108.3(8) . . ?
C23 O8 C54 120.7(9) . . ?
C5 N1 C1 116.0(8) . . ?
C9 N2 C8 120.0(7) . . ?
C9 N2 C11 120.6(7) . . ?
C8 N2 C11 119.3(7) . . ?
C13 N3 C17 121.2(7) . . ?
C13 N3 C12 119.4(7) . . ?
C17 N3 C12 119.4(7) . . ?
C21 N4 C20 114.6(8) . . ?
O9 N5 O10 122.5(10) . . ?
O9 N5 C55 119.2(9) . . ?
O10 N5 C55 118.3(9) . . ?
O12 N6 O11 120.9(15) . . ?
O12 N6 C56 120.3(15) . . ?
O11 N6 C56 118.8(16) . . ?
N1 C1 C2 124.1(10) . . ?
C1 C2 C3 119.6(9) . . ?
C4 C3 C2 116.9(8) . . ?
C4 C3 C6 122.4(8) . . ?
C2 C3 C6 120.7(8) . . ?
C3 C4 C5 119.4(9) . . ?
N1 C5 C4 123.9(9) . . ?
C7 C6 C10 116.3(8) . . ?
C7 C6 C3 122.1(8) . . ?
C10 C6 C3 121.6(8) . . ?
C8 C7 C6 121.9(8) . . ?
N2 C8 C7 120.0(8) . . ?
N2 C9 C10 121.6(8) . . ?
C9 C10 C6 120.1(8) . . ?
N2 C11 C12 109.1(7) . . ?
N3 C12 C11 111.1(7) . . ?
N3 C13 C14 121.2(8) . . ?
C13 C14 C15 119.8(8) . . ?
C16 C15 C14 117.2(7) . . ?
C16 C15 C18 121.7(7) . . ?
C14 C15 C18 121.0(7) . . ?
C17 C16 C15 121.5(8) . . ?
N3 C17 C16 119.1(8) . . ?
C19 C18 C22 115.9(8) . . ?
C19 C18 C15 122.0(7) . . ?
C22 C18 C15 122.0(7) . . ?
C18 C19 C20 119.9(9) . . ?
N4 C20 C19 124.5(9) . . ?
N4 C21 C22 125.2(9) . . ?
C18 C22 C21 119.6(8) . . ?
C24 C23 O8 123.4(9) . . ?
C24 C23 C32 121.3(10) . . ?
O8 C23 C32 115.3(9) . . ?
C23 C24 C25 121.4(10) . . ?
C26 C25 C24 123.2(11) . . ?
C26 C25 C30 117.5(11) . . ?
C24 C25 C30 119.3(10) . . ?
C27 C26 C25 120.4(12) . . ?
C26 C27 C28 121.5(11) . . ?
C29 C28 C27 120.6(11) . . ?
C28 C29 C30 119.2(11) . . ?
C29 C30 C25 120.6(10) . . ?
C29 C30 C31 122.7(10) . . ?
C25 C30 C31 116.6(10) . . ?
C32 C31 C30 122.4(9) . . ?
O1 C32 C31 124.2(8) . . ?
O1 C32 C23 116.8(9) . . ?
C31 C32 C23 119.0(9) . . ?
O1 C33 C34 109.6(8) . . ?
O2 C34 C33 110.4(8) . . ?
O2 C35 C36 108.6(7) . . ?
O3 C36 C35 111.2(7) . . ?
O3 C37 C38 111.4(8) . . ?
O4 C38 C37 107.6(7) . . ?
C40 C39 O4 126.8(8) . . ?
C40 C39 C48 120.9(8) . . ?
O4 C39 C48 112.3(8) . . ?
C39 C40 C41 121.4(8) . . ?
C40 C41 C42 122.5(9) . . ?
C40 C41 C46 119.3(8) . . ?
C42 C41 C46 118.2(8) . . ?
C43 C42 C41 122.9(10) . . ?
C42 C43 C44 119.0(10) . . ?
C45 C44 C43 120.7(10) . . ?
C44 C45 C46 120.7(10) . . ?
C47 C46 C41 118.6(8) . . ?
C47 C46 C45 122.9(9) . . ?
C41 C46 C45 118.5(9) . . ?
C48 C47 C46 121.5(8) . . ?
C47 C48 O5 124.8(8) . . ?
C47 C48 C39 118.2(8) . . ?
O5 C48 C39 116.9(7) . . ?
O5 C49 C50 109.4(7) . . ?
O6 C50 C49 113.7(8) . . ?
O6 C51 C52 108.1(8) . . ?
O7 C52 C51 110.3(8) . . ?
C54 C53 O7 111.8(11) . . ?
C53 C54 O8 115.7(9) . . ?
F2 B1 F4 115.7(11) . . ?
F2 B1 F1 117.1(12) . . ?
F4 B1 F1 113.5(9) . . ?
F2 B1 F3 106.5(12) . . ?
F4 B1 F3 100.4(11) . . ?
F1 B1 F3 100.4(10) . . ?
F6 B2 F8 113.3(11) . . ?
F6 B2 F7 108.7(11) . . ?
F8 B2 F7 113.8(11) . . ?
F6 B2 F5 107.7(12) . . ?
F8 B2 F5 105.8(12) . . ?
F7 B2 F5 107.2(12) . . ?
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 C32 1.358(10) . ?
O1 C33 1.421(10) . ?
O2 C35 1.419(10) . ?
O2 C34 1.422(10) . ?
O3 C36 1.407(10) . ?
O3 C37 1.429(10) . ?
O4 C39 1.387(10) . ?
O4 C38 1.437(10) . ?
O5 C48 1.369(10) . ?
O5 C49 1.420(10) . ?
O6 C51 1.412(10) . ?
O6 C50 1.417(11) . ?
O7 C52 1.418(11) . ?
O7 C53 1.454(13) . ?
O8 C23 1.380(11) . ?
O8 C54 1.444(12) . ?
O9 N5 1.200(10) . ?
O10 N5 1.204(10) . ?
O11 N6 1.198(14) . ?
O12 N6 1.168(13) . ?
N1 C5 1.317(12) . ?
N1 C1 1.339(12) . ?
N2 C9 1.337(10) . ?
N2 C8 1.342(10) . ?
N2 C11 1.481(10) . ?
N3 C13 1.335(10) . ?
N3 C17 1.342(10) . ?
N3 C12 1.483(10) . ?
N4 C21 1.305(11) . ?
N4 C20 1.319(11) . ?
N5 C55 1.483(13) . ?
N6 C56 1.413(17) . ?
C1 C2 1.369(13) . ?
C2 C3 1.379(12) . ?
C3 C4 1.377(11) . ?
C3 C6 1.482(11) . ?
C4 C5 1.390(12) . ?
C6 C7 1.381(11) . ?
C6 C10 1.396(11) . ?
C7 C8 1.357(12) . ?
C9 C10 1.352(11) . ?
C11 C12 1.497(12) . ?
C13 C14 1.360(11) . ?
C14 C15 1.392(11) . ?
C15 C16 1.380(11) . ?
C15 C18 1.499(11) . ?
C16 C17 1.371(12) . ?
C18 C19 1.364(11) . ?
C18 C22 1.369(11) . ?
C19 C20 1.386(12) . ?
C21 C22 1.383(12) . ?
C23 C24 1.344(13) . ?
C23 C32 1.396(13) . ?
C24 C25 1.405(14) . ?
C25 C26 1.404(14) . ?
C25 C30 1.428(14) . ?
C26 C27 1.362(16) . ?
C27 C28 1.391(15) . ?
C28 C29 1.359(14) . ?
C29 C30 1.409(14) . ?
C30 C31 1.430(13) . ?
C31 C32 1.361(13) . ?
C33 C34 1.472(12) . ?
C35 C36 1.494(12) . ?
C37 C38 1.497(12) . ?
C39 C40 1.325(12) . ?
C39 C48 1.434(12) . ?
C40 C41 1.397(12) . ?
C41 C42 1.399(13) . ?
C41 C46 1.407(12) . ?
C42 C43 1.361(13) . ?
C43 C44 1.387(14) . ?
C44 C45 1.372(14) . ?
C45 C46 1.422(13) . ?
C46 C47 1.402(12) . ?
C47 C48 1.368(12) . ?
C49 C50 1.499(12) . ?
C51 C52 1.475(13) . ?
C53 C54 1.368(15) . ?
B1 F2 1.222(14) . ?
B1 F4 1.346(13) . ?
B1 F1 1.351(13) . ?
B1 F3 1.420(15) . ?
B2 F6 1.338(15) . ?
B2 F8 1.344(14) . ?
B2 F7 1.355(14) . ?
B2 F5 1.386(17) . ?
