#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:18:54 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179784 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/80/7008049.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_7008049
loop_
_publ_author_name
'Berthet, Jean-Claude'
'Nierlich, Martine'
'Miquel, Yannick'
'Madic, Charles'
'Ephritikhine, Michel'
_publ_section_title
;
 Selective complexation of uranium(III) over lanthanide(III) triflates
 by 2,2':6',2"-terpyridine. X-Ray crystal structures of
 [M(OTf)3(terpy)2] and [M(OTf)2(terpy)2(py)][OTf](M = Nd, Ce, U) and of
 polynuclear mu-oxo uranium(IV) complexes resulting from hydrolysis.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              369
_journal_page_last               379
_journal_paper_doi               10.1039/b416189k
_journal_year                    2005
_chemical_formula_sum            'C35 H25 Ce F9 N7 O9 S3'
_chemical_formula_weight         1094.92
_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                94.35(3)
_cell_angle_beta                 96.38(3)
_cell_angle_gamma                102.16(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6590(19)
_cell_length_b                   11.359(2)
_cell_length_c                   18.675(4)
_cell_measurement_reflns_used    11045
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     1980.2(7)
_computing_cell_refinement       'DENZO(Otwinowski& Minor,1997)'
_computing_data_collection       'DENZO(Otwinowski& Minor,1997)'
_computing_data_reduction        'DENZO(Otwinowski& Minor,1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick,1997)'
_computing_publication_material  'SHELXTL (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1990)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.874
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_device       'Nonius Kappa CCD diffractometer'
_diffrn_measurement_method       'φ scans with 2° steps'
_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  0.0820
_diffrn_reflns_av_sigmaI/netI    0.1131
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11045
_diffrn_reflns_theta_full        24.73
_diffrn_reflns_theta_max         24.73
_diffrn_reflns_theta_min         2.56
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.415
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'MULABS in PLATON (Spek, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1086
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         5925
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0646
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0701P)²+13.7596P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1392
_refine_ls_wR_factor_ref         0.1610
_reflns_number_gt                4223
_reflns_number_total             5925
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b416189k.txt
_cod_data_source_block           4.MeCN
_cod_database_code               7008049
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
Ce Ce -0.28174(6) 0.81244(5) 0.74112(3) 0.02658(19) Uani 1 1 d . . .
S1 S -0.0700(3) 0.7358(2) 0.59025(13) 0.0329(6) Uani 1 1 d . . .
S2 S -0.3730(3) 0.8061(2) 0.92627(13) 0.0317(6) Uani 1 1 d . . .
S3 S -0.2332(3) 0.5110(2) 0.81825(15) 0.0413(7) Uani 1 1 d . . .
F1 F 0.1302(6) 0.6444(6) 0.5413(3) 0.0501(16) Uani 1 1 d . . .
F2 F -0.0173(7) 0.5173(5) 0.5916(3) 0.0535(17) Uani 1 1 d . . .
F3 F 0.1407(6) 0.6568(6) 0.6571(3) 0.0492(16) Uani 1 1 d . . .
F4 F -0.4764(7) 0.5753(5) 0.9355(3) 0.0526(16) Uani 1 1 d . . .
F5 F -0.4560(7) 0.6904(6) 1.0350(3) 0.0513(16) Uani 1 1 d . . .
F6 F -0.6251(6) 0.6904(6) 0.9496(3) 0.0517(16) Uani 1 1 d . . .
F7 F -0.1713(9) 0.3108(6) 0.7686(5) 0.083(3) Uani 1 1 d . . .
F8 F -0.0438(7) 0.4700(6) 0.7353(4) 0.0615(19) Uani 1 1 d . . .
F9 F -0.2620(8) 0.4071(7) 0.6863(4) 0.073(2) Uani 1 1 d . . .
O1 O -0.1353(7) 0.7234(6) 0.6564(3) 0.0365(16) Uani 1 1 d . . .
O2 O 0.0238(7) 0.8503(6) 0.5877(4) 0.0398(17) Uani 1 1 d . . .
O3 O -0.1662(7) 0.6881(6) 0.5261(3) 0.0387(17) Uani 1 1 d . . .
O4 O -0.4174(6) 0.7807(5) 0.8497(3) 0.0288(14) Uani 1 1 d . . .
O5 O -0.2311(7) 0.7895(6) 0.9471(4) 0.0368(16) Uani 1 1 d . . .
O6 O -0.4097(7) 0.9127(6) 0.9578(4) 0.0370(16) Uani 1 1 d . . .
O7 O -0.2435(7) 0.6190(5) 0.7828(4) 0.0350(16) Uani 1 1 d . . .
O8 O -0.3678(8) 0.4373(6) 0.8287(4) 0.053(2) Uani 1 1 d . . .
O9 O -0.1197(10) 0.5303(8) 0.8762(4) 0.064(2) Uani 1 1 d . . .
N1 N -0.1740(8) 0.9948(7) 0.6661(4) 0.0323(19) Uani 1 1 d . . .
N2 N -0.3915(8) 0.8107(7) 0.6014(4) 0.0304(18) Uani 1 1 d . . .
N3 N -0.5120(8) 0.6453(7) 0.6874(4) 0.0281(18) Uani 1 1 d . . .
N4 N -0.0270(8) 0.8655(7) 0.8163(4) 0.0298(18) Uani 1 1 d . . .
N5 N -0.2128(8) 1.0130(7) 0.8321(4) 0.0288(18) Uani 1 1 d . . .
N6 N -0.4657(8) 0.9571(7) 0.7416(4) 0.0285(17) Uani 1 1 d . . .
N7 N -0.1745(11) 0.7102(10) 1.1667(6) 0.059(3) Uani 1 1 d . . .
C1 C -0.0657(10) 1.0843(8) 0.6975(5) 0.033(2) Uani 1 1 d . . .
H1A H -0.0278 1.0791 0.7449 0.040 Uiso 1 1 calc R . .
C2 C -0.0070(11) 1.1831(9) 0.6642(5) 0.036(2) Uani 1 1 d . . .
H2B H 0.0671 1.2436 0.6886 0.043 Uiso 1 1 calc R . .
C3 C -0.0600(12) 1.1898(10) 0.5950(6) 0.047(3) Uani 1 1 d . . .
H3B H -0.0228 1.2558 0.5711 0.056 Uiso 1 1 calc R . .
C4 C -0.1707(11) 1.0976(10) 0.5592(6) 0.043(3) Uani 1 1 d . . .
H4A H -0.2072 1.1011 0.5114 0.052 Uiso 1 1 calc R . .
C5 C -0.2253(10) 1.0006(8) 0.5966(5) 0.030(2) Uani 1 1 d . . .
C6 C -0.3418(10) 0.8996(8) 0.5605(5) 0.030(2) Uani 1 1 d . . .
C7 C -0.3926(11) 0.8933(9) 0.4872(6) 0.041(3) Uani 1 1 d . . .
H7A H -0.3562 0.9549 0.4599 0.049 Uiso 1 1 calc R . .
C8 C -0.4973(12) 0.7952(9) 0.4552(5) 0.040(3) Uani 1 1 d . . .
H8B H -0.5327 0.7905 0.4065 0.048 Uiso 1 1 calc R . .
C9 C -0.5477(11) 0.7055(9) 0.4963(5) 0.033(2) Uani 1 1 d . . .
H9B H -0.6182 0.6390 0.4755 0.040 Uiso 1 1 calc R . .
C10 C -0.4945(10) 0.7129(8) 0.5687(5) 0.032(2) Uani 1 1 d . . .
C11 C -0.5433(10) 0.6177(8) 0.6157(5) 0.027(2) Uani 1 1 d . . .
C12 C -0.6252(10) 0.5040(8) 0.5857(5) 0.032(2) Uani 1 1 d . . .
H12A H -0.6438 0.4847 0.5358 0.038 Uiso 1 1 calc R . .
C13 C -0.6772(10) 0.4216(9) 0.6320(5) 0.034(2) Uani 1 1 d . . .
H13A H -0.7316 0.3456 0.6133 0.040 Uiso 1 1 calc R . .
C14 C -0.6492(10) 0.4508(9) 0.7057(5) 0.033(2) Uani 1 1 d . . .
H14A H -0.6850 0.3965 0.7376 0.040 Uiso 1 1 calc R . .
C15 C -0.5668(10) 0.5627(9) 0.7302(5) 0.034(2) Uani 1 1 d . . .
H15A H -0.5474 0.5831 0.7801 0.040 Uiso 1 1 calc R . .
C16 C 0.0682(10) 0.7981(9) 0.8031(5) 0.030(2) Uani 1 1 d . . .
H16A H 0.0400 0.7317 0.7683 0.036 Uiso 1 1 calc R . .
C17 C 0.2060(10) 0.8229(9) 0.8390(5) 0.036(2) Uani 1 1 d . . .
H17A H 0.2674 0.7720 0.8301 0.044 Uiso 1 1 calc R . .
C18 C 0.2503(11) 0.9237(9) 0.8881(5) 0.039(2) Uani 1 1 d . . .
H18A H 0.3433 0.9436 0.9118 0.046 Uiso 1 1 calc R . .
C19 C 0.1564(10) 0.9946(9) 0.9017(5) 0.035(2) Uani 1 1 d . . .
H19A H 0.1852 1.0634 0.9347 0.042 Uiso 1 1 calc R . .
C20 C 0.0167(9) 0.9631(8) 0.8658(5) 0.026(2) Uani 1 1 d . . .
C21 C -0.0911(10) 1.0353(8) 0.8805(5) 0.028(2) Uani 1 1 d . . .
C22 C -0.0661(10) 1.1222(8) 0.9393(5) 0.029(2) Uani 1 1 d . . .
H22A H 0.0158 1.1334 0.9726 0.035 Uiso 1 1 calc R . .
C23 C -0.1647(10) 1.1912(8) 0.9475(5) 0.034(2) Uani 1 1 d . . .
H23A H -0.1499 1.2503 0.9866 0.041 Uiso 1 1 calc R . .
C24 C -0.2850(11) 1.1733(9) 0.8980(5) 0.037(2) Uani 1 1 d . . .
H24A H -0.3517 1.2206 0.9032 0.044 Uiso 1 1 calc R . .
C25 C -0.3070(9) 1.0841(8) 0.8401(5) 0.025(2) Uani 1 1 d . . .
C26 C -0.4371(10) 1.0594(8) 0.7860(5) 0.029(2) Uani 1 1 d . . .
C27 C -0.5304(10) 1.1386(9) 0.7851(6) 0.037(2) Uani 1 1 d . . .
H27A H -0.5080 1.2101 0.8159 0.044 Uiso 1 1 calc R . .
C28 C -0.6552(11) 1.1095(10) 0.7382(6) 0.041(3) Uani 1 1 d . . .
H28A H -0.7162 1.1628 0.7358 0.049 Uiso 1 1 calc R . .
C29 C -0.6903(11) 1.0007(9) 0.6943(6) 0.036(2) Uani 1 1 d . . .
H29A H -0.7768 0.9762 0.6642 0.043 Uiso 1 1 calc R . .
C30 C -0.5891(10) 0.9304(9) 0.6979(5) 0.030(2) Uani 1 1 d . . .
H30A H -0.6089 0.8588 0.6672 0.036 Uiso 1 1 calc R . .
C31 C 0.0518(12) 0.6304(10) 0.5960(5) 0.040(3) Uani 1 1 d . . .
C32 C -0.4850(10) 0.6836(9) 0.9631(6) 0.037(2) Uani 1 1 d . . .
C33 C -0.1754(13) 0.4200(10) 0.7474(7) 0.048(3) Uani 1 1 d . . .
C34 C -0.1632(11) 0.6521(10) 1.1168(7) 0.044(3) Uani 1 1 d . . .
C35 C -0.1489(12) 0.5767(10) 1.0500(6) 0.048(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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 '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
O7 Ce O1 71.5(2) . . ?
O7 Ce O4 74.3(2) . . ?
O1 Ce O4 145.7(2) . . ?
O7 Ce N4 74.8(2) . . ?
O1 Ce N4 77.9(2) . . ?
O4 Ce N4 95.6(2) . . ?
O7 Ce N3 73.4(2) . . ?
O1 Ce N3 90.7(2) . . ?
O4 Ce N3 77.2(2) . . ?
N4 Ce N3 148.2(2) . . ?
O7 Ce N5 120.1(2) . . ?
O1 Ce N5 130.3(2) . . ?
O4 Ce N5 70.8(2) . . ?
N4 Ce N5 62.2(2) . . ?
N3 Ce N5 138.6(2) . . ?
O7 Ce N6 141.5(2) . . ?
O1 Ce N6 140.3(2) . . ?
O4 Ce N6 70.8(2) . . ?
N4 Ce N6 123.9(2) . . ?
N3 Ce N6 83.4(2) . . ?
N5 Ce N6 62.0(2) . . ?
O7 Ce N1 143.5(2) . . ?
O1 Ce N1 75.1(2) . . ?
O4 Ce N1 138.4(2) . . ?
N4 Ce N1 84.3(2) . . ?
N3 Ce N1 121.7(2) . . ?
N5 Ce N1 72.6(2) . . ?
N6 Ce N1 75.0(2) . . ?
O7 Ce N2 117.7(2) . . ?
O1 Ce N2 69.0(2) . . ?
O4 Ce N2 127.6(2) . . ?
N4 Ce N2 136.5(2) . . ?
N3 Ce N2 61.2(2) . . ?
N5 Ce N2 122.2(2) . . ?
N6 Ce N2 73.9(2) . . ?
N1 Ce N2 60.9(2) . . ?
O3 S1 O2 116.3(4) . . ?
O3 S1 O1 113.8(4) . . ?
O2 S1 O1 114.6(4) . . ?
O3 S1 C31 103.4(4) . . ?
O2 S1 C31 103.3(5) . . ?
O1 S1 C31 103.0(4) . . ?
O6 S2 O4 113.9(4) . . ?
O6 S2 O5 117.5(4) . . ?
O4 S2 O5 112.8(4) . . ?
O6 S2 C32 104.0(4) . . ?
O4 S2 C32 103.1(4) . . ?
O5 S2 C32 103.4(4) . . ?
O9 S3 O8 117.7(5) . . ?
O9 S3 O7 113.7(5) . . ?
O8 S3 O7 114.5(4) . . ?
O9 S3 C33 104.1(5) . . ?
O8 S3 C33 102.7(5) . . ?
O7 S3 C33 101.2(5) . . ?
S1 O1 Ce 145.5(4) . . ?
S2 O4 Ce 132.2(3) . . ?
S3 O7 Ce 169.9(4) . . ?
C1 N1 C5 117.7(8) . . ?
C1 N1 Ce 120.2(6) . . ?
C5 N1 Ce 122.1(6) . . ?
C6 N2 C10 118.2(8) . . ?
C6 N2 Ce 122.1(6) . . ?
C10 N2 Ce 119.6(6) . . ?
C11 N3 C15 117.9(8) . . ?
C11 N3 Ce 119.9(6) . . ?
C15 N3 Ce 118.4(6) . . ?
C16 N4 C20 117.7(8) . . ?
C16 N4 Ce 119.8(6) . . ?
C20 N4 Ce 122.5(6) . . ?
C25 N5 C21 118.0(8) . . ?
C25 N5 Ce 121.0(6) . . ?
C21 N5 Ce 120.1(5) . . ?
C30 N6 C26 117.6(8) . . ?
C30 N6 Ce 121.5(6) . . ?
C26 N6 Ce 120.9(6) . . ?
N1 C1 C2 124.2(9) . . ?
C3 C2 C1 118.0(10) . . ?
C2 C3 C4 120.1(10) . . ?
C5 C4 C3 118.7(9) . . ?
N1 C5 C4 121.3(9) . . ?
N1 C5 C6 118.1(8) . . ?
C4 C5 C6 120.6(8) . . ?
N2 C6 C7 121.4(9) . . ?
N2 C6 C5 116.7(8) . . ?
C7 C6 C5 121.8(9) . . ?
C8 C7 C6 119.8(9) . . ?
C9 C8 C7 118.9(9) . . ?
C8 C9 C10 120.3(9) . . ?
N2 C10 C9 121.3(9) . . ?
N2 C10 C11 115.8(8) . . ?
C9 C10 C11 122.8(9) . . ?
N3 C11 C12 121.4(8) . . ?
N3 C11 C10 117.9(8) . . ?
C12 C11 C10 120.7(8) . . ?
C13 C12 C11 118.4(9) . . ?
C14 C13 C12 120.4(9) . . ?
C15 C14 C13 117.3(9) . . ?
N3 C15 C14 124.5(9) . . ?
N4 C16 C17 123.1(9) . . ?
C18 C17 C16 118.8(9) . . ?
C19 C18 C17 119.3(9) . . ?
C18 C19 C20 119.6(9) . . ?
N4 C20 C19 121.5(8) . . ?
N4 C20 C21 116.8(8) . . ?
C19 C20 C21 121.6(8) . . ?
N5 C21 C22 122.4(8) . . ?
N5 C21 C20 116.4(8) . . ?
C22 C21 C20 121.1(8) . . ?
C23 C22 C21 118.6(9) . . ?
C22 C23 C24 119.9(9) . . ?
C23 C24 C25 119.8(9) . . ?
N5 C25 C24 121.2(9) . . ?
N5 C25 C26 117.0(8) . . ?
C24 C25 C26 121.8(8) . . ?
N6 C26 C27 121.6(9) . . ?
N6 C26 C25 118.1(8) . . ?
C27 C26 C25 120.3(8) . . ?
C28 C27 C26 119.3(9) . . ?
C27 C28 C29 120.0(9) . . ?
C30 C29 C28 116.2(9) . . ?
N6 C30 C29 125.2(9) . . ?
F2 C31 F3 109.3(8) . . ?
F2 C31 F1 108.8(8) . . ?
F3 C31 F1 107.5(9) . . ?
F2 C31 S1 112.3(7) . . ?
F3 C31 S1 110.5(7) . . ?
F1 C31 S1 108.2(6) . . ?
F4 C32 F5 108.6(8) . . ?
F4 C32 F6 106.9(8) . . ?
F5 C32 F6 105.6(8) . . ?
F4 C32 S2 113.6(7) . . ?
F5 C32 S2 111.7(7) . . ?
F6 C32 S2 110.0(7) . . ?
F9 C33 F8 108.7(9) . . ?
F9 C33 F7 109.3(10) . . ?
F8 C33 F7 106.7(10) . . ?
F9 C33 S3 111.3(8) . . ?
F8 C33 S3 111.0(8) . . ?
F7 C33 S3 109.7(8) . . ?
N7 C34 C35 179.0(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
Ce O7 2.472(6) . ?
Ce O1 2.527(6) . ?
Ce O4 2.542(6) . ?
Ce N4 2.620(8) . ?
Ce N3 2.644(8) . ?
Ce N5 2.653(8) . ?
Ce N6 2.663(7) . ?
Ce N1 2.682(8) . ?
Ce N2 2.702(8) . ?
S1 O3 1.425(7) . ?
S1 O2 1.427(7) . ?
S1 O1 1.451(7) . ?
S1 C31 1.848(10) . ?
S2 O6 1.435(7) . ?
S2 O4 1.436(7) . ?
S2 O5 1.437(7) . ?
S2 C32 1.804(11) . ?
S3 O9 1.421(8) . ?
S3 O8 1.433(8) . ?
S3 O7 1.453(7) . ?
S3 C33 1.826(12) . ?
F1 C31 1.338(11) . ?
F2 C31 1.309(12) . ?
F3 C31 1.324(11) . ?
F4 C32 1.320(11) . ?
F5 C32 1.333(12) . ?
F6 C32 1.368(11) . ?
F7 C33 1.338(12) . ?
F8 C33 1.329(13) . ?
F9 C33 1.317(14) . ?
N1 C1 1.340(12) . ?
N1 C5 1.349(12) . ?
N2 C6 1.352(11) . ?
N2 C10 1.377(12) . ?
N3 C11 1.338(11) . ?
N3 C15 1.341(12) . ?
N4 C16 1.346(11) . ?
N4 C20 1.349(12) . ?
N5 C25 1.350(11) . ?
N5 C21 1.367(11) . ?
N6 C30 1.332(11) . ?
N6 C26 1.334(11) . ?
N7 C34 1.129(14) . ?
C1 C2 1.373(13) . ?
C2 C3 1.351(14) . ?
C3 C4 1.395(15) . ?
C4 C5 1.391(13) . ?
C5 C6 1.485(13) . ?
C6 C7 1.393(13) . ?
C7 C8 1.383(15) . ?
C8 C9 1.361(13) . ?
C9 C10 1.383(13) . ?
C10 C11 1.477(13) . ?
C11 C12 1.403(13) . ?
C12 C13 1.377(13) . ?
C13 C14 1.374(13) . ?
C14 C15 1.366(13) . ?
C16 C17 1.384(13) . ?
C17 C18 1.371(14) . ?
C18 C19 1.365(13) . ?
C19 C20 1.400(13) . ?
C20 C21 1.491(12) . ?
C21 C22 1.383(13) . ?
C22 C23 1.369(12) . ?
C23 C24 1.371(14) . ?
C24 C25 1.391(13) . ?
C25 C26 1.485(12) . ?
C26 C27 1.401(12) . ?
C27 C28 1.372(13) . ?
C28 C29 1.387(14) . ?
C29 C30 1.385(13) . ?
C34 C35 1.495(17) . ?
