#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:57:32 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180162 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/58/7105865.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_7105865
loop_
_publ_author_name
'Stephen Loeb'
'Darren Mercer'
'Nicholas Vukotic'
_publ_section_title
;
 Linking [2]rotaxane wheels to create a new type of metal organic rotaxane
 framework
;
_journal_name_full               Chem.Commun.
_journal_page_first              896
_journal_paper_doi               10.1039/c0cc04139d
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C96 H102 B2 F8 N6 O16'
_chemical_formula_weight         1769.46
_chemical_name_systematic
;
?
;
_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                101.628(4)
_cell_angle_beta                 101.186(4)
_cell_angle_gamma                106.532(4)
_cell_formula_units_Z            1
_cell_length_a                   12.403(3)
_cell_length_b                   13.676(3)
_cell_length_c                   14.347(4)
_cell_measurement_temperature    173(2)
_cell_volume                     2201.7(9)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0995
_diffrn_reflns_av_sigmaI/netI    0.1455
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20669
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6498
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             930
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         7715
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.204
_refine_ls_R_factor_all          0.2129
_refine_ls_R_factor_gt           0.1312
_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)+(0.0288P)²+3.6748P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2013
_refine_ls_wR_factor_ref         0.2302
_reflns_number_gt                4286
_reflns_number_total             7715
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC04139D.TXT
_cod_data_source_block           dm52
_cod_original_cell_volume        2201.8(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7105865
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 0.2307(5) 1.2179(4) 0.4446(3) 0.0620(16) Uani 1 1 d . . .
O2 O 0.2687(4) 1.2576(3) 0.3078(3) 0.0424(12) Uani 1 1 d . . .
N1 N -0.0055(4) 1.0039(4) -0.3695(3) 0.0290(12) Uani 1 1 d . . .
C1 C 0.3038(6) 1.4357(6) 0.5442(5) 0.0469(19) Uani 1 1 d . . .
H1A H 0.2714 1.3864 0.5779 0.056 Uiso 1 1 calc R . .
C2 C 0.3426(7) 1.5437(6) 0.5902(6) 0.057(2) Uani 1 1 d . . .
C3 C 0.3314(8) 1.5827(7) 0.6929(6) 0.091(3) Uani 1 1 d . . .
H3A H 0.3617 1.6604 0.7138 0.136 Uiso 1 1 calc R . .
H3B H 0.3763 1.5552 0.7388 0.136 Uiso 1 1 calc R . .
H3C H 0.2491 1.5578 0.6929 0.136 Uiso 1 1 calc R . .
C4 C 0.3903(6) 1.6128(6) 0.5409(6) 0.058(2) Uani 1 1 d . . .
H4A H 0.4185 1.6866 0.5730 0.069 Uiso 1 1 calc R . .
C5 C 0.3996(6) 1.5794(6) 0.4449(7) 0.059(2) Uani 1 1 d . . .
C6 C 0.4517(8) 1.6563(6) 0.3915(6) 0.084(3) Uani 1 1 d . . .
H6A H 0.4514 1.6173 0.3260 0.126 Uiso 1 1 calc R . .
H6B H 0.5322 1.6987 0.4292 0.126 Uiso 1 1 calc R . .
H6C H 0.4058 1.7032 0.3841 0.126 Uiso 1 1 calc R . .
C7 C 0.3605(6) 1.4712(6) 0.3995(5) 0.0452(18) Uani 1 1 d . . .
H7A H 0.3667 1.4463 0.3347 0.054 Uiso 1 1 calc R . .
C8 C 0.3122(6) 1.3991(5) 0.4487(5) 0.0379(16) Uani 1 1 d . . .
C9 C 0.2657(6) 1.2829(5) 0.4019(5) 0.0394(17) Uani 1 1 d . . .
C10 C 0.2164(6) 1.1467(5) 0.2589(4) 0.0475(19) Uani 1 1 d . . .
H10A H 0.1462 1.1165 0.2806 0.057 Uiso 1 1 calc R . .
H10B H 0.2722 1.1098 0.2765 0.057 Uiso 1 1 calc R . .
C11 C 0.1827(6) 1.1296(5) 0.1479(5) 0.0374(17) Uani 1 1 d . . .
C12 C 0.1458(6) 1.2011(5) 0.1053(5) 0.0411(17) Uani 1 1 d . . .
H12A H 0.1442 1.2645 0.1460 0.049 Uiso 1 1 calc R . .
C13 C 0.1114(5) 1.1801(5) 0.0035(4) 0.0373(16) Uani 1 1 d . . .
H13A H 0.0870 1.2297 -0.0252 0.045 Uiso 1 1 calc R . .
C14 C 0.1123(5) 1.0878(5) -0.0568(4) 0.0319(15) Uani 1 1 d . . .
C15 C 0.1474(5) 1.0155(5) -0.0133(4) 0.0337(16) Uani 1 1 d . . .
H15A H 0.1463 0.9508 -0.0536 0.040 Uiso 1 1 calc R . .
C16 C 0.1838(5) 1.0377(5) 0.0891(4) 0.0364(16) Uani 1 1 d . . .
H16A H 0.2096 0.9890 0.1183 0.044 Uiso 1 1 calc R . .
C17 C 0.0721(5) 1.0619(5) -0.1669(4) 0.0282(14) Uani 1 1 d . . .
C18 C -0.0039(5) 1.1040(5) -0.2140(4) 0.0301(15) Uani 1 1 d . . .
H18A H -0.0306 1.1533 -0.1766 0.036 Uiso 1 1 calc R . .
C19 C -0.0411(5) 1.0744(5) -0.3157(4) 0.0334(16) Uani 1 1 d . . .
H19A H -0.0926 1.1044 -0.3481 0.040 Uiso 1 1 calc R . .
C20 C 0.0696(5) 0.9635(5) -0.3263(4) 0.0311(15) Uani 1 1 d . . .
H20A H 0.0947 0.9144 -0.3658 0.037 Uiso 1 1 calc R . .
C21 C 0.1112(5) 0.9917(5) -0.2256(4) 0.0325(15) Uani 1 1 d . . .
H21A H 0.1664 0.9637 -0.1956 0.039 Uiso 1 1 calc R . .
C22 C -0.0476(5) 0.9716(5) -0.4791(4) 0.0331(16) Uani 1 1 d . . .
H22A H -0.1185 0.9899 -0.5000 0.040 Uiso 1 1 calc R . .
H22B H -0.0679 0.8939 -0.5044 0.040 Uiso 1 1 calc R . .
O3 O 0.8451(5) 1.5495(4) -0.0581(4) 0.0636(16) Uani 1 1 d . . .
O4 O 0.5162(4) 1.6488(4) -0.0619(3) 0.0468(12) Uani 1 1 d . . .
O5 O 0.7251(4) 1.8040(3) 0.2994(3) 0.0368(11) Uani 1 1 d . . .
O6 O 0.7005(4) 2.0106(3) 0.3920(3) 0.0383(11) Uani 1 1 d . . .
O7 O 0.8873(4) 2.1881(3) 0.5058(3) 0.0373(11) Uani 1 1 d . . .
O8 O 0.8876(4) 1.7206(3) 0.3394(3) 0.0389(11) Uani 1 1 d . . .
N2 N 1.0454(7) 1.6523(7) -0.3072(6) 0.079(2) Uani 1 1 d . . .
N3 N 0.3439(6) 1.9288(6) -0.1072(5) 0.072(2) Uani 1 1 d . . .
C23 C 0.8181(5) 1.6839(5) 0.2436(5) 0.0349(16) Uani 1 1 d . . .
C24 C 0.8311(6) 1.6091(5) 0.1700(5) 0.0413(17) Uani 1 1 d . . .
H24A H 0.8906 1.5791 0.1845 0.050 Uiso 1 1 calc R . .
C25 C 0.7572(6) 1.5773(5) 0.0746(5) 0.0387(17) Uani 1 1 d . . .
C26 C 0.6718(6) 1.6228(5) 0.0526(5) 0.0379(17) Uani 1 1 d . . .
C27 C 0.6595(6) 1.6971(5) 0.1269(5) 0.0370(16) Uani 1 1 d . . .
H27A H 0.5994 1.7263 0.1122 0.044 Uiso 1 1 calc R . .
C28 C 0.7315(6) 1.7304(5) 0.2219(5) 0.0365(16) Uani 1 1 d . . .
C29 C 0.7755(7) 1.4963(6) -0.0024(5) 0.057(2) Uani 1 1 d . . .
H29A H 0.8155 1.4537 0.0295 0.069 Uiso 1 1 calc R . .
H29B H 0.6992 1.4479 -0.0469 0.069 Uiso 1 1 calc R . .
C30 C 0.8703(9) 1.4806(7) -0.1289(7) 0.085(3) Uani 1 1 d . . .
H30A H 0.7973 1.4252 -0.1719 0.102 Uiso 1 1 calc R . .
H30B H 0.9204 1.4455 -0.0965 0.102 Uiso 1 1 calc R . .
C31 C 0.9328(8) 1.5428(7) -0.1900(7) 0.060(2) Uani 1 1 d . . .
C32 C 1.0299(8) 1.6348(7) -0.1472(6) 0.066(2) Uani 1 1 d . . .
H32A H 1.0590 1.6621 -0.0775 0.080 Uiso 1 1 calc R . .
C33 C 1.0825(8) 1.6849(7) -0.2100(7) 0.073(3) Uani 1 1 d . . .
H33A H 1.1495 1.7467 -0.1811 0.087 Uiso 1 1 calc R . .
C34 C 0.9540(9) 1.5655(8) -0.3448(7) 0.073(3) Uani 1 1 d . . .
H34A H 0.9258 1.5407 -0.4147 0.088 Uiso 1 1 calc R . .
C35 C 0.8960(8) 1.5079(7) -0.2902(7) 0.070(2) Uani 1 1 d . . .
H35A H 0.8314 1.4448 -0.3221 0.084 Uiso 1 1 calc R . .
C36 C 0.5916(6) 1.5875(5) -0.0512(5) 0.0455(18) Uani 1 1 d . . .
H36A H 0.6393 1.5946 -0.0990 0.055 Uiso 1 1 calc R . .
H36B H 0.5439 1.5118 -0.0665 0.055 Uiso 1 1 calc R . .
C37 C 0.5699(6) 1.7436(6) -0.0861(5) 0.0499(19) Uani 1 1 d . . .
H37A H 0.5887 1.7258 -0.1500 0.060 Uiso 1 1 calc R . .
H37B H 0.6436 1.7861 -0.0348 0.060 Uiso 1 1 calc R . .
C38 C 0.4901(6) 1.8066(6) -0.0929(5) 0.0489(19) Uani 1 1 d . . .
C39 C 0.4193(7) 1.8106(7) -0.0311(5) 0.059(2) Uani 1 1 d . . .
H39A H 0.4173 1.7711 0.0163 0.070 Uiso 1 1 calc R . .
C40 C 0.3506(8) 1.8739(8) -0.0397(6) 0.077(3) Uani 1 1 d . . .
H40A H 0.3046 1.8789 0.0056 0.092 Uiso 1 1 calc R . .
C41 C 0.4142(8) 1.9233(6) -0.1649(6) 0.064(2) Uani 1 1 d . . .
H41A H 0.4140 1.9625 -0.2125 0.077 Uiso 1 1 calc R . .
C42 C 0.4873(7) 1.8649(6) -0.1607(5) 0.056(2) Uani 1 1 d . . .
H42A H 0.5360 1.8646 -0.2043 0.068 Uiso 1 1 calc R . .
C43 C 0.6254(6) 1.8370(5) 0.2799(5) 0.0401(17) Uani 1 1 d . . .
H43A H 0.5535 1.7740 0.2536 0.048 Uiso 1 1 calc R . .
H43B H 0.6307 1.8770 0.2297 0.048 Uiso 1 1 calc R . .
C44 C 0.6198(6) 1.9059(5) 0.3735(5) 0.0396(17) Uani 1 1 d . . .
H44A H 0.5397 1.9083 0.3669 0.048 Uiso 1 1 calc R . .
H44B H 0.6399 1.8763 0.4294 0.048 Uiso 1 1 calc R . .
C45 C 0.6891(6) 2.0823(5) 0.4721(5) 0.0459(19) Uani 1 1 d . . .
H45A H 0.7070 2.0600 0.5332 0.055 Uiso 1 1 calc R . .
H45B H 0.6080 2.0830 0.4594 0.055 Uiso 1 1 calc R . .
C46 C 0.7718(6) 2.1907(5) 0.4847(5) 0.0453(19) Uani 1 1 d . . .
H46A H 0.7544 2.2129 0.4235 0.054 Uiso 1 1 calc R . .
H46B H 0.7632 2.2424 0.5395 0.054 Uiso 1 1 calc R . .
C47 C 0.9738(6) 2.2885(5) 0.5259(4) 0.0400(17) Uani 1 1 d . . .
H47A H 0.9373 2.3373 0.5014 0.048 Uiso 1 1 calc R . .
H47B H 1.0327 2.2811 0.4898 0.048 Uiso 1 1 calc R . .
C48 C 0.9665(6) 1.6646(5) 0.3662(5) 0.0420(17) Uani 1 1 d . . .
H48A H 1.0248 1.6725 0.3274 0.050 Uiso 1 1 calc R . .
H48B H 0.9227 1.5882 0.3527 0.050 Uiso 1 1 calc R . .
B1 B 0.2673(8) 1.8152(8) 0.2177(8) 0.054(2) Uani 1 1 d . . .
F1 F 0.2078(5) 1.7699(4) 0.2774(4) 0.0965(18) Uani 1 1 d . . .
F2 F 0.3108(5) 1.9213(4) 0.2583(4) 0.1025(19) Uani 1 1 d . . .
F3 F 0.3504(4) 1.7728(4) 0.2037(4) 0.0967(18) Uani 1 1 d . . .
F4 F 0.1881(4) 1.7932(4) 0.1260(3) 0.0781(15) 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
C9 O2 C10 113.9(5) . . ?
C20 N1 C19 120.8(5) . . ?
C20 N1 C22 118.9(5) . . ?
C19 N1 C22 120.3(5) . . ?
C2 C1 C8 120.4(7) . . ?
C4 C2 C1 118.8(7) . . ?
C4 C2 C3 121.2(8) . . ?
C1 C2 C3 120.0(8) . . ?
C2 C4 C5 122.6(7) . . ?
C7 C5 C4 118.1(7) . . ?
C7 C5 C6 119.8(8) . . ?
C4 C5 C6 122.1(8) . . ?
C5 C7 C8 120.2(7) . . ?
C7 C8 C1 119.8(6) . . ?
C7 C8 C9 122.1(6) . . ?
C1 C8 C9 118.0(6) . . ?
O1 C9 O2 123.4(6) . . ?
O1 C9 C8 123.8(6) . . ?
O2 C9 C8 112.8(6) . . ?
O2 C10 C11 110.0(5) . . ?
C16 C11 C12 120.0(6) . . ?
C16 C11 C10 117.9(6) . . ?
C12 C11 C10 122.0(6) . . ?
C11 C12 C13 120.0(6) . . ?
C14 C13 C12 120.8(6) . . ?
C13 C14 C15 118.8(6) . . ?
C13 C14 C17 121.7(6) . . ?
C15 C14 C17 119.4(6) . . ?
C16 C15 C14 120.3(6) . . ?
C11 C16 C15 120.2(6) . . ?
C18 C17 C21 117.8(5) . . ?
C18 C17 C14 122.3(5) . . ?
C21 C17 C14 119.9(5) . . ?
C19 C18 C17 119.7(6) . . ?
N1 C19 C18 120.9(6) . . ?
N1 C20 C21 120.8(6) . . ?
C20 C21 C17 119.9(6) . . ?
N1 C22 C22 109.1(6) . 2_574 ?
C30 O3 C29 113.1(6) . . ?
C37 O4 C36 111.9(5) . . ?
C28 O5 C43 114.8(5) . . ?
C45 O6 C44 111.6(5) . . ?
C46 O7 C47 113.6(5) . . ?
C23 O8 C48 116.3(5) . . ?
C34 N2 C33 116.3(8) . . ?
C41 N3 C40 114.8(8) . . ?
O8 C23 C24 124.3(6) . . ?
O8 C23 C28 115.7(6) . . ?
C24 C23 C28 120.0(6) . . ?
C23 C24 C25 120.3(6) . . ?
C26 C25 C24 120.0(6) . . ?
C26 C25 C29 121.8(7) . . ?
C24 C25 C29 118.2(7) . . ?
C27 C26 C25 119.0(6) . . ?
C27 C26 C36 121.4(6) . . ?
C25 C26 C36 119.6(6) . . ?
C28 C27 C26 122.3(7) . . ?
O5 C28 C27 125.8(6) . . ?
O5 C28 C23 115.9(6) . . ?
C27 C28 C23 118.3(6) . . ?
O3 C29 C25 109.1(6) . . ?
O3 C30 C31 108.9(7) . . ?
C35 C31 C32 118.0(8) . . ?
C35 C31 C30 119.7(9) . . ?
C32 C31 C30 122.2(8) . . ?
C33 C32 C31 117.7(8) . . ?
N2 C33 C32 124.2(9) . . ?
N2 C34 C35 124.7(9) . . ?
C31 C35 C34 119.0(9) . . ?
O4 C36 C26 111.6(6) . . ?
O4 C37 C38 110.0(6) . . ?
C39 C38 C42 117.8(7) . . ?
C39 C38 C37 121.5(7) . . ?
C42 C38 C37 120.7(7) . . ?
C38 C39 C40 118.0(8) . . ?
N3 C40 C39 125.1(8) . . ?
N3 C41 C42 124.4(8) . . ?
C41 C42 C38 119.7(7) . . ?
O5 C43 C44 109.7(5) . . ?
O6 C44 C43 109.0(5) . . ?
O6 C45 C46 109.0(5) . . ?
O7 C46 C45 108.6(5) . . ?
O7 C47 C48 112.4(5) . 2_796 ?
O8 C48 C47 107.5(5) . 2_796 ?
F3 B1 F2 112.9(8) . . ?
F3 B1 F1 110.3(7) . . ?
F2 B1 F1 108.4(8) . . ?
F3 B1 F4 108.2(8) . . ?
F2 B1 F4 108.9(7) . . ?
F1 B1 F4 108.0(7) . . ?
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 C9 1.206(7) . ?
O2 C9 1.335(7) . ?
O2 C10 1.431(7) . ?
N1 C20 1.329(7) . ?
N1 C19 1.339(7) . ?
N1 C22 1.486(7) . ?
C1 C2 1.388(9) . ?
C1 C8 1.395(8) . ?
C2 C4 1.363(10) . ?
C2 C3 1.511(10) . ?
C4 C5 1.398(10) . ?
C5 C7 1.390(10) . ?
C5 C6 1.498(10) . ?
C7 C8 1.391(8) . ?
C8 C9 1.486(9) . ?
C10 C11 1.517(8) . ?
C11 C16 1.371(8) . ?
C11 C12 1.388(9) . ?
C12 C13 1.384(8) . ?
C13 C14 1.383(8) . ?
C14 C15 1.396(8) . ?
C14 C17 1.496(8) . ?
C15 C16 1.392(8) . ?
C17 C18 1.377(8) . ?
C17 C21 1.401(8) . ?
C18 C19 1.378(8) . ?
C20 C21 1.369(8) . ?
C22 C22 1.517(11) 2_574 ?
O3 C30 1.387(8) . ?
O3 C29 1.433(8) . ?
O4 C37 1.423(7) . ?
O4 C36 1.430(7) . ?
O5 C28 1.373(7) . ?
O5 C43 1.431(7) . ?
O6 C45 1.411(7) . ?
O6 C44 1.432(7) . ?
O7 C46 1.417(7) . ?
O7 C47 1.414(7) . ?
O8 C23 1.379(7) . ?
O8 C48 1.446(7) . ?
N2 C34 1.312(11) . ?
N2 C33 1.319(10) . ?
N3 C41 1.320(9) . ?
N3 C40 1.344(10) . ?
C23 C24 1.383(8) . ?
C23 C28 1.412(9) . ?
C24 C25 1.396(9) . ?
C25 C26 1.391(9) . ?
C25 C29 1.499(9) . ?
C26 C27 1.380(8) . ?
C26 C36 1.517(9) . ?
C27 C28 1.381(8) . ?
C30 C31 1.510(10) . ?
C31 C35 1.360(11) . ?
C31 C32 1.396(11) . ?
C32 C33 1.390(11) . ?
C34 C35 1.377(11) . ?
C37 C38 1.486(9) . ?
C38 C39 1.368(9) . ?
C38 C42 1.377(9) . ?
C39 C40 1.383(10) . ?
C41 C42 1.369(10) . ?
C43 C44 1.503(8) . ?
C45 C46 1.496(9) . ?
C47 C48 1.496(8) 2_796 ?
C48 C47 1.496(8) 2_796 ?
B1 F3 1.347(10) . ?
B1 F2 1.352(10) . ?
B1 F1 1.364(10) . ?
B1 F4 1.399(10) . ?
