#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:56:09 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180161 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/57/7105700.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_7105700
loop_
_publ_author_name
'Jason Morton'
'Meghan Dureen'
'Douglas Stephan'
_publ_section_title
;
 Ring-Opening of Cyclopropanes by Frustrated Lewis Pairs
;
_journal_name_full               Chem.Commun.
_journal_page_first              8947
_journal_paper_doi               10.1039/c0cc02862b
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C39 H37 B F15 P'
_chemical_formula_weight         832.47
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 100.4010(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2236(5)
_cell_length_b                   16.6138(7)
_cell_length_c                   21.9968(9)
_cell_measurement_temperature    150(2)
_cell_volume                     3674.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0582
_diffrn_reflns_av_sigmaI/netI    0.0542
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            47102
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_T_max  0.9545
_exptl_absorpt_correction_T_min  0.9528
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         8462
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_gt           0.0712
_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)+(0.1342P)²+2.0204P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2016
_refine_ls_wR_factor_ref         0.2410
_reflns_number_gt                4977
_reflns_number_total             8462
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC02862B.TXT
_cod_data_source_block           madt134_0m
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7105700
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
P1 P 0.08847(9) 0.38490(5) 0.22259(4) 0.0336(2) Uani 1 1 d . . .
B1 B 0.3660(4) 0.2840(2) 0.04187(16) 0.0316(8) Uani 1 1 d . . .
F1 F 0.2482(3) 0.11901(14) 0.05688(14) 0.0660(7) Uani 1 1 d . . .
F2 F -0.0045(3) 0.07927(18) 0.02575(17) 0.0931(11) Uani 1 1 d . . .
F3 F -0.1863(3) 0.1858(2) -0.03298(14) 0.0918(11) Uani 1 1 d . . .
F4 F -0.1063(2) 0.3355(2) -0.05897(13) 0.0764(9) Uani 1 1 d . . .
F5 F 0.1461(2) 0.37983(14) -0.02491(10) 0.0485(6) Uani 1 1 d . . .
F6 F 0.6065(2) 0.37809(15) 0.07078(9) 0.0505(6) Uani 1 1 d . . .
F7 F 0.7334(2) 0.45801(15) -0.00455(11) 0.0574(7) Uani 1 1 d . . .
F8 F 0.6405(2) 0.45849(14) -0.12851(11) 0.0572(6) Uani 1 1 d . . .
F9 F 0.4068(3) 0.38576(18) -0.17355(10) 0.0670(8) Uani 1 1 d . . .
F10 F 0.2793(2) 0.30211(16) -0.10065(9) 0.0556(7) Uani 1 1 d . . .
F11 F 0.5460(3) 0.23684(18) 0.16500(10) 0.0706(8) Uani 1 1 d . . .
F12 F 0.7259(3) 0.1208(2) 0.17925(13) 0.0857(10) Uani 1 1 d . . .
F13 F 0.7568(3) 0.02384(17) 0.08340(15) 0.0791(9) Uani 1 1 d . . .
F14 F 0.6014(3) 0.04748(15) -0.02863(13) 0.0671(7) Uani 1 1 d . . .
F15 F 0.4199(2) 0.16404(14) -0.04537(10) 0.0538(6) Uani 1 1 d . . .
C1 C 0.3497(3) 0.3435(2) 0.09980(14) 0.0312(7) Uani 1 1 d . . .
H1A H 0.4389 0.3523 0.1251 0.037 Uiso 1 1 calc R . .
H1B H 0.3169 0.3964 0.0826 0.037 Uiso 1 1 calc R . .
C2 C 0.2578(3) 0.3147(2) 0.14228(14) 0.0320(7) Uani 1 1 d . . .
H2A H 0.2878 0.2611 0.1589 0.038 Uiso 1 1 calc R . .
H2B H 0.1668 0.3087 0.1181 0.038 Uiso 1 1 calc R . .
C3 C 0.2539(3) 0.3731(2) 0.19678(14) 0.0311(7) Uani 1 1 d . . .
H3A H 0.2668 0.4268 0.1783 0.037 Uiso 1 1 calc R . .
C4 C 0.3788(3) 0.3639(2) 0.24554(14) 0.0325(7) Uani 1 1 d . . .
C5 C 0.4687(4) 0.4270(2) 0.25486(17) 0.0414(9) Uani 1 1 d . . .
H5A H 0.4506 0.4748 0.2312 0.050 Uiso 1 1 calc R . .
C6 C 0.5861(4) 0.4212(3) 0.29882(19) 0.0564(11) Uani 1 1 d . . .
H6A H 0.6462 0.4652 0.3054 0.068 Uiso 1 1 calc R . .
C7 C 0.6138(4) 0.3518(3) 0.33207(19) 0.0627(13) Uani 1 1 d . . .
H7A H 0.6918 0.3481 0.3628 0.075 Uiso 1 1 calc R . .
C8 C 0.5286(5) 0.2877(3) 0.32094(18) 0.0591(13) Uani 1 1 d . . .
H8A H 0.5498 0.2388 0.3430 0.071 Uiso 1 1 calc R . .
C9 C 0.4120(4) 0.2932(2) 0.27798(16) 0.0436(9) Uani 1 1 d . . .
H9A H 0.3543 0.2480 0.2707 0.052 Uiso 1 1 calc R . .
C11 C 0.2139(3) 0.2507(2) 0.01473(14) 0.0339(8) Uani 1 1 d . . .
C12 C 0.1660(4) 0.1752(2) 0.02653(17) 0.0432(9) Uani 1 1 d . . .
C13 C 0.0340(5) 0.1527(3) 0.0114(2) 0.0589(12) Uani 1 1 d . . .
C14 C -0.0577(4) 0.2062(3) -0.0180(2) 0.0586(12) Uani 1 1 d . . .
C15 C -0.0167(4) 0.2819(3) -0.03087(17) 0.0512(11) Uani 1 1 d . . .
C16 C 0.1150(3) 0.3023(2) -0.01336(15) 0.0391(9) Uani 1 1 d . . .
C17 C 0.4320(3) 0.3368(2) -0.00893(15) 0.0308(7) Uani 1 1 d . . .
C18 C 0.5494(3) 0.3787(2) 0.01038(15) 0.0341(7) Uani 1 1 d . . .
C19 C 0.6180(3) 0.4207(2) -0.02768(17) 0.0371(8) Uani 1 1 d . . .
C20 C 0.5718(4) 0.4219(2) -0.08961(17) 0.0397(8) Uani 1 1 d . . .
C21 C 0.4547(4) 0.3833(2) -0.11217(16) 0.0437(9) Uani 1 1 d . . .
C22 C 0.3897(3) 0.3418(2) -0.07260(15) 0.0376(8) Uani 1 1 d . . .
C23 C 0.4733(3) 0.2086(2) 0.05805(16) 0.0365(8) Uani 1 1 d . . .
C24 C 0.5555(4) 0.1935(3) 0.11400(17) 0.0465(9) Uani 1 1 d . . .
C25 C 0.6501(4) 0.1330(3) 0.1228(2) 0.0551(11) Uani 1 1 d . . .
C26 C 0.6672(4) 0.0840(3) 0.0751(2) 0.0541(11) Uani 1 1 d . . .
C27 C 0.5881(4) 0.0957(2) 0.0190(2) 0.0474(10) Uani 1 1 d . . .
C28 C 0.4955(4) 0.1561(2) 0.01232(17) 0.0410(9) Uani 1 1 d . . .
C36A C 0.0979(7) 0.4112(6) 0.3036(3) 0.0415(18) Uani 0.50 1 d P . .
C36 C 0.1242(7) 0.4712(5) 0.2856(3) 0.0383(16) Uani 0.50 1 d P . .
C37 C 0.2304(5) 0.4644(3) 0.3315(2) 0.0743(16) Uani 1 1 d . . .
C38 C -0.0035(15) 0.4826(8) 0.3143(7) 0.046(3) Uani 0.50 1 d P . .
C38A C -0.0314(15) 0.4494(8) 0.3186(7) 0.051(3) Uani 0.50 1 d P . .
C39A C 0.1260(9) 0.3367(7) 0.3456(3) 0.055(3) Uani 0.50 1 d P . .
C39 C 0.1455(10) 0.5519(5) 0.2516(5) 0.061(2) Uani 0.50 1 d P . .
C40A C 0.0047(8) 0.4710(5) 0.1675(3) 0.0366(16) Uani 0.50 1 d P . .
C40 C -0.0276(7) 0.4158(6) 0.1554(3) 0.0397(17) Uani 0.50 1 d P . .
C41 C -0.1477(4) 0.4718(3) 0.1686(2) 0.0612(13) Uani 1 1 d . . .
C42 C 0.0317(4) 0.4615(3) 0.1054(2) 0.0563(11) Uani 1 1 d . . .
C43A C 0.0698(8) 0.5500(5) 0.1896(4) 0.051(2) Uani 0.50 1 d P . .
C43 C -0.0915(7) 0.3394(6) 0.1176(4) 0.0443(18) Uani 0.50 1 d P . .
C44 C -0.0284(7) 0.2905(4) 0.2011(3) 0.0367(16) Uani 0.50 1 d P . .
C44A C 0.0417(7) 0.2918(5) 0.2641(3) 0.0396(16) Uani 0.50 1 d P . .
C45 C -0.0853(8) 0.2797(6) 0.1319(4) 0.049(2) Uani 0.50 1 d P . .
C45A C 0.1213(8) 0.2813(6) 0.3307(4) 0.0447(19) Uani 0.50 1 d P . .
C46 C 0.0632(4) 0.2149(2) 0.2247(2) 0.0487(10) Uani 1 1 d . . .
C47 C -0.1279(6) 0.2951(3) 0.2522(4) 0.114(3) 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
C40 P1 C36A 130.4(4) . . ?
C40 P1 C3 106.1(3) . . ?
C36A P1 C3 115.3(3) . . ?
C40 P1 C44A 116.2(4) . . ?
C36A P1 C44A 72.4(4) . . ?
C3 P1 C44A 112.1(2) . . ?
C40 P1 C40A 30.2(3) . . ?
C36A P1 C40A 111.6(4) . . ?
C3 P1 C40A 101.8(2) . . ?
C44A P1 C40A 140.2(3) . . ?
C40 P1 C44 75.4(4) . . ?
C36A P1 C44 110.3(4) . . ?
C3 P1 C44 112.4(2) . . ?
C44A P1 C44 43.6(3) . . ?
C40A P1 C44 104.6(3) . . ?
C40 P1 C36 112.4(4) . . ?
C36A P1 C36 34.0(3) . . ?
C3 P1 C36 102.9(2) . . ?
C44A P1 C36 106.4(3) . . ?
C40A P1 C36 84.8(3) . . ?
C44 P1 C36 140.2(3) . . ?
C1 B1 C17 108.4(3) . . ?
C1 B1 C11 105.1(3) . . ?
C17 B1 C11 113.8(3) . . ?
C1 B1 C23 116.3(3) . . ?
C17 B1 C23 102.1(3) . . ?
C11 B1 C23 111.5(3) . . ?
C2 C1 B1 116.6(3) . . ?
C1 C2 C3 112.6(3) . . ?
C4 C3 C2 110.4(3) . . ?
C4 C3 P1 118.8(2) . . ?
C2 C3 P1 116.6(2) . . ?
C5 C4 C9 118.1(3) . . ?
C5 C4 C3 118.7(3) . . ?
C9 C4 C3 123.1(3) . . ?
C4 C5 C6 120.9(4) . . ?
C7 C6 C5 119.7(4) . . ?
C6 C7 C8 119.8(4) . . ?
C7 C8 C9 120.8(4) . . ?
C8 C9 C4 120.6(4) . . ?
C16 C11 C12 112.9(3) . . ?
C16 C11 B1 121.1(3) . . ?
C12 C11 B1 125.0(3) . . ?
F1 C12 C13 115.2(4) . . ?
F1 C12 C11 120.6(3) . . ?
C13 C12 C11 124.1(4) . . ?
F2 C13 C14 120.0(4) . . ?
F2 C13 C12 120.4(5) . . ?
C14 C13 C12 119.6(4) . . ?
F3 C14 C13 120.7(4) . . ?
F3 C14 C15 120.3(5) . . ?
C13 C14 C15 119.0(4) . . ?
F4 C15 C14 119.6(4) . . ?
F4 C15 C16 121.1(4) . . ?
C14 C15 C16 119.3(4) . . ?
F5 C16 C15 115.5(4) . . ?
F5 C16 C11 119.5(3) . . ?
C15 C16 C11 125.0(4) . . ?
C18 C17 C22 111.8(3) . . ?
C18 C17 B1 119.7(3) . . ?
C22 C17 B1 128.4(3) . . ?
F6 C18 C19 115.2(3) . . ?
F6 C18 C17 119.6(3) . . ?
C19 C18 C17 125.2(3) . . ?
F7 C19 C20 119.6(3) . . ?
F7 C19 C18 120.7(3) . . ?
C20 C19 C18 119.7(3) . . ?
F8 C20 C19 121.1(3) . . ?
F8 C20 C21 120.2(3) . . ?
C19 C20 C21 118.6(3) . . ?
F9 C21 C20 118.9(3) . . ?
F9 C21 C22 121.3(3) . . ?
C20 C21 C22 119.8(3) . . ?
F10 C22 C21 114.5(3) . . ?
F10 C22 C17 120.7(3) . . ?
C21 C22 C17 124.8(3) . . ?
C28 C23 C24 112.3(3) . . ?
C28 C23 B1 120.6(3) . . ?
C24 C23 B1 126.9(3) . . ?
F11 C24 C23 121.2(3) . . ?
F11 C24 C25 115.1(3) . . ?
C23 C24 C25 123.6(4) . . ?
F12 C25 C26 118.9(4) . . ?
F12 C25 C24 120.4(4) . . ?
C26 C25 C24 120.7(4) . . ?
F13 C26 C27 120.5(4) . . ?
F13 C26 C25 121.2(4) . . ?
C27 C26 C25 118.3(4) . . ?
F14 C27 C26 119.6(4) . . ?
F14 C27 C28 121.2(4) . . ?
C26 C27 C28 119.2(4) . . ?
F15 C28 C27 115.8(3) . . ?
F15 C28 C23 118.4(3) . . ?
C27 C28 C23 125.9(4) . . ?
C36 C36A C39A 153.4(9) . . ?
C36 C36A C38A 88.8(8) . . ?
C39A C36A C38A 105.9(7) . . ?
C36 C36A C38 66.5(7) . . ?
C39A C36A C38 123.8(7) . . ?
C38A C36A C38 23.0(5) . . ?
C36 C36A C37 54.6(6) . . ?
C39A C36A C37 99.0(6) . . ?
C38A C36A C37 112.1(7) . . ?
C38 C36A C37 93.3(7) . . ?
C36 C36A P1 80.9(5) . . ?
C39A C36A P1 111.5(6) . . ?
C38A C36A P1 114.1(7) . . ?
C38 C36A P1 113.3(7) . . ?
C37 C36A P1 113.0(5) . . ?
C36A C36 C37 82.7(7) . . ?
C36A C36 C38 72.3(7) . . ?
C37 C36 C38 109.1(8) . . ?
C36A C36 C39 171.5(9) . . ?
C37 C36 C39 105.4(7) . . ?
C38 C36 C39 106.7(7) . . ?
C36A C36 C38A 55.0(6) . . ?
C37 C36 C38A 108.4(7) . . ?
C38 C36 C38A 18.0(6) . . ?
C39 C36 C38A 122.9(7) . . ?
C36A C36 P1 65.1(5) . . ?
C37 C36 P1 119.0(5) . . ?
C38 C36 P1 108.0(7) . . ?
C39 C36 P1 108.0(5) . . ?
C38A C36 P1 93.9(6) . . ?
C36 C37 C36A 42.7(4) . . ?
C38A C38 C36 113(3) . . ?
C38A C38 C36A 73(2) . . ?
C36 C38 C36A 41.3(5) . . ?
C38 C38A C36A 84(2) . . ?
C38 C38A C36 49(2) . . ?
C36A C38A C36 36.3(5) . . ?
C45A C39A C36A 124.2(9) . . ?
C45A C39A C44A 49.8(7) . . ?
C36A C39A C44A 75.9(5) . . ?
C43A C39 C36 109.6(7) . . ?
C40 C40A C42 76.0(7) . . ?
C40 C40A C43A 172.9(9) . . ?
C42 C40A C43A 104.4(6) . . ?
C40 C40A C41 74.2(7) . . ?
C42 C40A C41 112.0(5) . . ?
C43A C40A C41 111.8(6) . . ?
C40 C40A P1 65.2(6) . . ?
C42 C40A P1 111.4(4) . . ?
C43A C40A P1 108.4(5) . . ?
C41 C40A P1 108.7(5) . . ?
C40A C40 C42 65.4(6) . . ?
C40A C40 C43 163.9(9) . . ?
C42 C40 C43 101.4(6) . . ?
C40A C40 C41 69.2(7) . . ?
C42 C40 C41 104.7(5) . . ?
C43 C40 C41 107.5(5) . . ?
C40A C40 P1 84.5(6) . . ?
C42 C40 P1 116.1(5) . . ?
C43 C40 P1 110.5(6) . . ?
C41 C40 P1 115.5(5) . . ?
C40A C41 C40 36.6(4) . . ?
C40A C42 C40 38.6(4) . . ?
C39 C43A C40A 116.9(7) . . ?
C45 C43 C40 127.4(8) . . ?
C45 C43 C44 49.1(6) . . ?
C40 C43 C44 79.1(5) . . ?
C44A C44 C45 170.6(7) . . ?
C44A C44 C46 62.5(4) . . ?
C45 C44 C46 108.9(6) . . ?
C44A C44 C47 66.7(5) . . ?
C45 C44 C47 120.7(6) . . ?
C46 C44 C47 102.2(5) . . ?
C44A C44 P1 65.4(4) . . ?
C45 C44 P1 115.7(5) . . ?
C46 C44 P1 104.6(4) . . ?
C47 C44 P1 102.8(4) . . ?
C44A C44 C43 153.7(6) . . ?
C45 C44 C43 30.6(4) . . ?
C46 C44 C43 133.6(5) . . ?
C47 C44 C43 118.0(5) . . ?
P1 C44 C43 88.8(4) . . ?
C44 C44A C45A 172.4(8) . . ?
C44 C44A C46 63.6(4) . . ?
C45A C44A C46 109.0(6) . . ?
C44 C44A C47 62.5(5) . . ?
C45A C44A C47 119.5(6) . . ?
C46 C44A C47 100.4(5) . . ?
C44 C44A P1 71.0(4) . . ?
C45A C44A P1 114.2(5) . . ?
C46 C44A P1 108.8(4) . . ?
C47 C44A P1 103.8(4) . . ?
C44 C44A C39A 158.8(6) . . ?
C45A C44A C39A 28.7(4) . . ?
C46 C44A C39A 135.7(5) . . ?
C47 C44A C39A 112.8(5) . . ?
P1 C44A C39A 91.3(4) . . ?
C43 C45 C44 100.3(8) . . ?
C39A C45A C44A 101.4(8) . . ?
C44A C46 C44 53.9(4) . . ?
C44 C47 C44A 50.8(4) . . ?
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
P1 C40 1.795(7) . ?
P1 C36A 1.820(6) . ?
P1 C3 1.889(3) . ?
P1 C44A 1.900(7) . ?
P1 C40A 1.968(7) . ?
P1 C44 1.976(7) . ?
P1 C36 1.981(7) . ?
B1 C1 1.645(5) . ?
B1 C17 1.656(5) . ?
B1 C11 1.657(5) . ?
B1 C23 1.661(6) . ?
F1 C12 1.350(5) . ?
F2 C13 1.338(5) . ?
F3 C14 1.341(4) . ?
F4 C15 1.346(5) . ?
F5 C16 1.362(4) . ?
F6 C18 1.351(4) . ?
F7 C19 1.348(4) . ?
F8 C20 1.346(4) . ?
F9 C21 1.351(4) . ?
F10 C22 1.356(4) . ?
F11 C24 1.352(5) . ?
F12 C25 1.356(5) . ?
F13 C26 1.346(5) . ?
F14 C27 1.345(5) . ?
F15 C28 1.368(4) . ?
C1 C2 1.517(4) . ?
C2 C3 1.548(4) . ?
C3 C4 1.519(5) . ?
C4 C5 1.384(5) . ?
C4 C9 1.385(5) . ?
C5 C6 1.403(5) . ?
C6 C7 1.367(7) . ?
C7 C8 1.370(7) . ?
C8 C9 1.384(6) . ?
C11 C16 1.382(5) . ?
C11 C12 1.388(5) . ?
C12 C13 1.382(6) . ?
C13 C14 1.366(7) . ?
C14 C15 1.370(7) . ?
C15 C16 1.375(5) . ?
C17 C18 1.387(4) . ?
C17 C22 1.392(5) . ?
C18 C19 1.375(5) . ?
C19 C20 1.359(5) . ?
C20 C21 1.370(5) . ?
C21 C22 1.372(5) . ?
C23 C28 1.381(5) . ?
C23 C24 1.382(5) . ?
C24 C25 1.384(6) . ?
C25 C26 1.363(7) . ?
C26 C27 1.362(6) . ?
C27 C28 1.369(6) . ?
C36A C36 1.123(11) . ?
C36A C39A 1.540(13) . ?
C36A C38A 1.555(16) . ?
C36A C38 1.621(16) . ?
C36A C37 1.641(9) . ?
C36 C37 1.348(9) . ?
C36 C38 1.561(15) . ?
C36 C39 1.570(12) . ?
C36 C38A 1.898(15) . ?
C38 C38A 0.636(13) . ?
C39A C45A 0.975(11) . ?
C39A C44A 1.989(12) . ?
C39 C43A 1.442(13) . ?
C40A C40 0.996(10) . ?
C40A C42 1.451(8) . ?
C40A C43A 1.511(12) . ?
C40A C41 1.562(8) . ?
C40 C42 1.548(9) . ?
C40 C43 1.591(13) . ?
C40 C41 1.608(9) . ?
C43 C45 1.039(11) . ?
C43 C44 2.005(11) . ?
C44 C44A 1.440(10) . ?
C44 C45 1.539(10) . ?
C44 C46 1.596(9) . ?
C44 C47 1.649(8) . ?
C44A C45A 1.552(11) . ?
C44A C46 1.580(9) . ?
C44A C47 1.707(9) . ?
