#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:23:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179841 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/37/7013754.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_7013754
loop_
_publ_author_name
'Mehdoui, Thouraya'
'Berthet, Jean-Claude'
'Thuéry, Pierre'
'Ephritikhine, Michel'
_publ_section_title
;
 Lanthanide(III)/actinide(III) differentiation in coordination of azine
 molecules to tris(cyclopentadienyl) complexes of cerium and uranium.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              579
_journal_page_last               590
_journal_paper_doi               10.1039/b313992a
_journal_year                    2004
_chemical_formula_sum            'C31 H48 Ce N Si3'
_chemical_formula_weight         659.09
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     patter
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.302(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4967(3)
_cell_length_b                   20.2010(8)
_cell_length_c                   15.8279(5)
_cell_measurement_reflns_used    22644
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.79
_cell_volume                     3321.04(19)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Kappa-CCD software (Nonius B.V., 1998)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'φ 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  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22644
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.79
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    1.498
_exptl_absorpt_correction_T_max  0.805
_exptl_absorpt_correction_T_min  0.560
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'program DELABS from PLATON (Spek, 2000)'
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_meas      ?
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1364
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         6178
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0249
_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)+(0.0140P)²+2.4431P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0528
_refine_ls_wR_factor_ref         0.0556
_reflns_number_gt                5271
_reflns_number_total             6178
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b313992a.txt
_cod_data_source_block           (Ce,SiMe~3~,lutidine)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7013754
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Ce Ce 0.220074(12) 0.054146(7) 0.803204(8) 0.01003(5) Uani 1 1 d . . .
Si1 Si -0.14137(7) 0.16152(4) 0.79520(4) 0.01467(15) Uani 1 1 d . . .
Si2 Si 0.39254(7) 0.21064(4) 0.95510(5) 0.01943(17) Uani 1 1 d . . .
Si3 Si 0.26155(7) -0.04694(3) 0.56978(4) 0.01491(15) Uani 1 1 d . . .
N N 0.0547(2) -0.04762(10) 0.80864(14) 0.0170(5) Uani 1 1 d . . .
C1 C 0.0077(2) 0.14329(12) 0.74762(15) 0.0129(5) Uani 1 1 d . . .
C2 C 0.0160(2) 0.10223(12) 0.67494(15) 0.0135(5) Uani 1 1 d . . .
H2 H -0.0456 0.0715 0.6523 0.016 Uiso 1 1 calc R . .
C3 C 0.1307(2) 0.11532(12) 0.64316(16) 0.0145(5) Uani 1 1 d . . .
H3 H 0.1581 0.0953 0.5960 0.017 Uiso 1 1 calc R . .
C4 C 0.1975(2) 0.16438(13) 0.69551(15) 0.0146(5) Uani 1 1 d . . .
H4 H 0.2776 0.1820 0.6895 0.018 Uiso 1 1 calc R . .
C5 C 0.1217(2) 0.18183(12) 0.75834(15) 0.0126(5) Uani 1 1 d . . .
H5 H 0.1431 0.2137 0.8004 0.015 Uiso 1 1 calc R . .
C6 C -0.2814(3) 0.15274(16) 0.70826(18) 0.0254(7) Uani 1 1 d . . .
H6A H -0.3589 0.1656 0.7294 0.038 Uiso 1 1 calc R . .
H6B H -0.2884 0.1075 0.6897 0.038 Uiso 1 1 calc R . .
H6C H -0.2686 0.1806 0.6611 0.038 Uiso 1 1 calc R . .
C7 C -0.1742(3) 0.10733(14) 0.88569(17) 0.0195(6) Uani 1 1 d . . .
H7A H -0.1045 0.1111 0.9319 0.029 Uiso 1 1 calc R . .
H7B H -0.1819 0.0622 0.8668 0.029 Uiso 1 1 calc R . .
H7C H -0.2529 0.1210 0.9047 0.029 Uiso 1 1 calc R . .
C8 C -0.1303(3) 0.24897(14) 0.83418(19) 0.0262(7) Uani 1 1 d . . .
H8A H -0.0572 0.2535 0.8779 0.039 Uiso 1 1 calc R . .
H8B H -0.2072 0.2602 0.8572 0.039 Uiso 1 1 calc R . .
H8C H -0.1207 0.2781 0.7876 0.039 Uiso 1 1 calc R . .
C9 C 0.3074(2) 0.13000(13) 0.95264(15) 0.0149(5) Uani 1 1 d . . .
C10 C 0.1740(2) 0.11862(13) 0.95569(15) 0.0160(5) Uani 1 1 d . . .
H10 H 0.1101 0.1509 0.9491 0.019 Uiso 1 1 calc R . .
C11 C 0.1542(3) 0.05129(13) 0.97021(16) 0.0189(6) Uani 1 1 d . . .
H11 H 0.0757 0.0312 0.9748 0.023 Uiso 1 1 calc R . .
C12 C 0.2749(3) 0.01922(13) 0.97665(15) 0.0187(6) Uani 1 1 d . . .
H12 H 0.2900 -0.0257 0.9859 0.022 Uiso 1 1 calc R . .
C13 C 0.3676(2) 0.06729(13) 0.96657(15) 0.0162(6) Uani 1 1 d . . .
H13 H 0.4553 0.0593 0.9687 0.019 Uiso 1 1 calc R . .
C14 C 0.5268(3) 0.20721(18) 1.0466(2) 0.0499(10) Uani 1 1 d . . .
H14A H 0.4920 0.2005 1.0988 0.075 Uiso 1 1 calc R . .
H14B H 0.5739 0.2481 1.0498 0.075 Uiso 1 1 calc R . .
H14C H 0.5835 0.1713 1.0381 0.075 Uiso 1 1 calc R . .
C15 C 0.4629(3) 0.22635(15) 0.8550(2) 0.0314(7) Uani 1 1 d . . .
H15A H 0.5133 0.1888 0.8427 0.047 Uiso 1 1 calc R . .
H15B H 0.5169 0.2649 0.8623 0.047 Uiso 1 1 calc R . .
H15C H 0.3948 0.2334 0.8085 0.047 Uiso 1 1 calc R . .
C16 C 0.2810(3) 0.27967(14) 0.9724(2) 0.0314(7) Uani 1 1 d . . .
H16A H 0.2156 0.2836 0.9236 0.047 Uiso 1 1 calc R . .
H16B H 0.3286 0.3203 0.9804 0.047 Uiso 1 1 calc R . .
H16C H 0.2415 0.2706 1.0222 0.047 Uiso 1 1 calc R . .
C17 C 0.3379(2) -0.01805(12) 0.67641(16) 0.0140(5) Uani 1 1 d . . .
C18 C 0.3530(2) -0.05887(13) 0.75078(16) 0.0164(5) Uani 1 1 d . . .
H18 H 0.3127 -0.0995 0.7553 0.020 Uiso 1 1 calc R . .
C19 C 0.4374(2) -0.02868(14) 0.81585(17) 0.0201(6) Uani 1 1 d . . .
H19 H 0.4632 -0.0456 0.8703 0.024 Uiso 1 1 calc R . .
C20 C 0.4763(2) 0.03199(14) 0.78407(17) 0.0197(6) Uani 1 1 d . . .
H20 H 0.5317 0.0625 0.8141 0.024 Uiso 1 1 calc R . .
C21 C 0.4166(2) 0.03841(13) 0.69863(17) 0.0167(6) Uani 1 1 d . . .
H21 H 0.4270 0.0738 0.6627 0.020 Uiso 1 1 calc R . .
C22 C 0.2830(3) 0.01408(14) 0.48335(16) 0.0214(6) Uani 1 1 d . . .
H22A H 0.2252 0.0507 0.4858 0.032 Uiso 1 1 calc R . .
H22B H 0.2645 -0.0071 0.4287 0.032 Uiso 1 1 calc R . .
H22C H 0.3701 0.0299 0.4914 0.032 Uiso 1 1 calc R . .
C23 C 0.0884(3) -0.06794(14) 0.57093(17) 0.0218(6) Uani 1 1 d . . .
H23A H 0.0811 -0.0969 0.6181 0.033 Uiso 1 1 calc R . .
H23B H 0.0546 -0.0896 0.5185 0.033 Uiso 1 1 calc R . .
H23C H 0.0406 -0.0281 0.5768 0.033 Uiso 1 1 calc R . .
C24 C 0.3464(3) -0.12436(14) 0.54456(19) 0.0267(7) Uani 1 1 d . . .
H24A H 0.4346 -0.1143 0.5401 0.040 Uiso 1 1 calc R . .
H24B H 0.3051 -0.1423 0.4914 0.040 Uiso 1 1 calc R . .
H24C H 0.3430 -0.1562 0.5892 0.040 Uiso 1 1 calc R . .
C25 C 0.0968(3) -0.10249(13) 0.85238(16) 0.0184(6) Uani 1 1 d . . .
H25 H 0.1829 -0.1041 0.8766 0.022 Uiso 1 1 calc R . .
C26 C 0.0196(2) -0.15676(13) 0.86352(16) 0.0170(6) Uani 1 1 d . . .
C27 C -0.1083(2) -0.15300(13) 0.82638(17) 0.0183(6) Uani 1 1 d . . .
H27 H -0.1633 -0.1882 0.8325 0.022 Uiso 1 1 calc R . .
C28 C -0.1554(2) -0.09801(13) 0.78059(17) 0.0188(6) Uani 1 1 d . . .
C29 C -0.0696(3) -0.04663(13) 0.77386(17) 0.0184(6) Uani 1 1 d . . .
H29 H -0.1002 -0.0092 0.7433 0.022 Uiso 1 1 calc R . .
C30 C 0.0723(3) -0.21662(13) 0.91282(18) 0.0228(6) Uani 1 1 d . . .
H30A H 0.1644 -0.2134 0.9248 0.034 Uiso 1 1 calc R . .
H30B H 0.0489 -0.2557 0.8797 0.034 Uiso 1 1 calc R . .
H30C H 0.0372 -0.2190 0.9655 0.034 Uiso 1 1 calc R . .
C31 C -0.2938(3) -0.09346(15) 0.7382(2) 0.0309(7) Uani 1 1 d . . .
H31A H -0.3040 -0.1177 0.6855 0.046 Uiso 1 1 calc R . .
H31B H -0.3161 -0.0479 0.7269 0.046 Uiso 1 1 calc R . .
H31C H -0.3493 -0.1119 0.7754 0.046 Uiso 1 1 calc R . .
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'
Si Si 0.0817 0.0704 '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
N Ce C20 121.09(7) . . ?
N Ce C4 128.92(7) . . ?
C20 Ce C4 93.43(8) . . ?
N Ce C12 79.62(7) . . ?
C20 Ce C12 90.06(8) . . ?
C4 Ce C12 141.54(8) . . ?
N Ce C19 93.63(8) . . ?
C20 Ce C19 29.11(8) . . ?
C4 Ce C19 120.92(8) . . ?
C12 Ce C19 74.44(8) . . ?
N Ce C11 73.12(7) . . ?
C20 Ce C11 117.94(8) . . ?
C4 Ce C11 125.17(8) . . ?
C12 Ce C11 29.03(8) . . ?
C19 Ce C11 103.10(8) . . ?
N Ce C13 108.18(7) . . ?
C20 Ce C13 72.82(8) . . ?
C4 Ce C13 118.03(7) . . ?
C12 Ce C13 28.74(7) . . ?
C19 Ce C13 70.08(8) . . ?
C11 Ce C13 47.38(8) . . ?
N Ce C5 119.28(7) . . ?
C20 Ce C5 116.23(8) . . ?
C4 Ce C5 28.93(7) . . ?
C12 Ce C5 119.30(8) . . ?
C19 Ce C5 145.34(8) . . ?
C11 Ce C5 97.10(7) . . ?
C13 Ce C5 105.99(7) . . ?
N Ce C21 117.21(7) . . ?
C20 Ce C21 29.04(8) . . ?
C4 Ce C21 74.84(7) . . ?
C12 Ce C21 118.49(8) . . ?
C19 Ce C21 47.60(8) . . ?
C11 Ce C21 146.92(8) . . ?
C13 Ce C21 101.26(8) . . ?
C5 Ce C21 102.99(7) . . ?
N Ce C10 97.62(7) . . ?
C20 Ce C10 116.81(8) . . ?
C4 Ce C10 98.22(7) . . ?
C12 Ce C10 47.36(8) . . ?
C19 Ce C10 116.59(8) . . ?
C11 Ce C10 28.57(7) . . ?
C13 Ce C10 47.09(7) . . ?
C5 Ce C10 72.24(7) . . ?
C21 Ce C10 140.52(7) . . ?
N Ce C3 103.15(7) . . ?
C20 Ce C3 99.91(8) . . ?
C4 Ce C3 28.94(7) . . ?
C12 Ce C3 165.98(8) . . ?
C19 Ce C3 118.70(7) . . ?
C11 Ce C3 138.19(8) . . ?
C13 Ce C3 146.90(7) . . ?
C5 Ce C3 47.25(7) . . ?
C21 Ce C3 72.82(7) . . ?
C10 Ce C3 118.72(7) . . ?
N Ce C9 120.88(7) . . ?
C20 Ce C9 88.66(8) . . ?
C4 Ce C9 93.81(7) . . ?
C12 Ce C9 47.95(7) . . ?
C19 Ce C9 95.74(8) . . ?
C11 Ce C9 47.89(7) . . ?
C13 Ce C9 28.90(7) . . ?
C5 Ce C9 77.33(7) . . ?
C21 Ce C9 111.65(7) . . ?
C10 Ce C9 29.00(7) . . ?
C3 Ce C9 121.88(7) . . ?
C1 Si1 C8 107.66(12) . . ?
C1 Si1 C6 107.42(12) . . ?
C8 Si1 C6 109.71(14) . . ?
C1 Si1 C7 116.75(12) . . ?
C8 Si1 C7 108.02(13) . . ?
C6 Si1 C7 107.17(13) . . ?
C9 Si2 C16 110.42(13) . . ?
C9 Si2 C15 112.28(12) . . ?
C16 Si2 C15 109.31(14) . . ?
C9 Si2 C14 106.89(14) . . ?
C16 Si2 C14 109.42(17) . . ?
C15 Si2 C14 108.45(16) . . ?
C17 Si3 C23 110.83(12) . . ?
C17 Si3 C24 107.50(12) . . ?
C23 Si3 C24 107.80(13) . . ?
C17 Si3 C22 112.00(12) . . ?
C23 Si3 C22 112.01(13) . . ?
C24 Si3 C22 106.40(13) . . ?
C29 N C25 116.8(2) . . ?
C29 N Ce 124.57(17) . . ?
C25 N Ce 118.57(16) . . ?
C5 C1 C2 105.4(2) . . ?
C5 C1 Si1 125.83(19) . . ?
C2 C1 Si1 126.20(19) . . ?
C5 C1 Ce 72.89(13) . . ?
C2 C1 Ce 75.54(14) . . ?
Si1 C1 Ce 130.66(11) . . ?
C3 C2 C1 109.7(2) . . ?
C3 C2 Ce 74.18(14) . . ?
C1 C2 Ce 75.89(14) . . ?
C2 C3 C4 107.6(2) . . ?
C2 C3 Ce 77.76(14) . . ?
C4 C3 Ce 73.20(14) . . ?
C5 C4 C3 107.9(2) . . ?
C5 C4 Ce 76.99(14) . . ?
C3 C4 Ce 77.86(14) . . ?
C4 C5 C1 109.4(2) . . ?
C4 C5 Ce 74.08(14) . . ?
C1 C5 Ce 78.50(14) . . ?
C13 C9 C10 105.6(2) . . ?
C13 C9 Si2 125.35(19) . . ?
C10 C9 Si2 127.8(2) . . ?
C13 C9 Ce 74.46(14) . . ?
C10 C9 Ce 75.06(14) . . ?
Si2 C9 Ce 125.76(11) . . ?
C11 C10 C9 109.4(2) . . ?
C11 C10 Ce 75.04(14) . . ?
C9 C10 Ce 75.94(14) . . ?
C10 C11 C12 107.7(2) . . ?
C10 C11 Ce 76.39(14) . . ?
C12 C11 Ce 74.88(14) . . ?
C13 C12 C11 107.7(2) . . ?
C13 C12 Ce 76.25(14) . . ?
C11 C12 Ce 76.09(14) . . ?
C12 C13 C9 109.6(2) . . ?
C12 C13 Ce 75.00(14) . . ?
C9 C13 Ce 76.64(14) . . ?
C21 C17 C18 105.6(2) . . ?
C21 C17 Si3 129.54(19) . . ?
C18 C17 Si3 123.4(2) . . ?
C21 C17 Ce 73.48(14) . . ?
C18 C17 Ce 74.17(14) . . ?
Si3 C17 Ce 128.08(11) . . ?
C19 C18 C17 109.8(2) . . ?
C19 C18 Ce 73.86(15) . . ?
C17 C18 Ce 77.14(14) . . ?
C18 C19 C20 107.6(2) . . ?
C18 C19 Ce 77.62(15) . . ?
C20 C19 Ce 74.38(15) . . ?
C19 C20 C21 108.1(2) . . ?
C19 C20 Ce 76.51(15) . . ?
C21 C20 Ce 77.71(14) . . ?
C20 C21 C17 109.0(2) . . ?
C20 C21 Ce 73.25(14) . . ?
C17 C21 Ce 77.85(14) . . ?
N C25 C26 124.1(2) . . ?
C27 C26 C25 116.7(2) . . ?
C27 C26 C30 121.7(2) . . ?
C25 C26 C30 121.6(2) . . ?
C28 C27 C26 121.2(2) . . ?
C27 C28 C29 117.1(2) . . ?
C27 C28 C31 122.0(2) . . ?
C29 C28 C31 120.9(3) . . ?
N C29 C28 124.1(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
Ce N 2.700(2) . ?
Ce C20 2.786(2) . ?
Ce C4 2.794(2) . ?
Ce C12 2.812(2) . ?
Ce C19 2.813(3) . ?
Ce C11 2.828(2) . ?
Ce C13 2.828(2) . ?
Ce C5 2.830(2) . ?
Ce C21 2.843(2) . ?
Ce C10 2.845(2) . ?
Ce C3 2.853(2) . ?
Ce C9 2.856(2) . ?
Ce C18 2.860(2) . ?
Ce C2 2.898(3) . ?
Ce C17 2.899(3) . ?
Ce C1 2.902(2) . ?
Si1 C1 1.868(2) . ?
Si1 C8 1.869(3) . ?
Si1 C6 1.871(3) . ?
Si1 C7 1.874(3) . ?
Si2 C9 1.855(3) . ?
Si2 C16 1.866(3) . ?
Si2 C15 1.870(3) . ?
Si2 C14 1.870(3) . ?
Si3 C17 1.855(3) . ?
Si3 C23 1.869(3) . ?
Si3 C24 1.871(3) . ?
Si3 C22 1.879(3) . ?
N C29 1.341(3) . ?
N C25 1.347(3) . ?
C1 C5 1.418(3) . ?
C1 C2 1.431(3) . ?
C2 C3 1.395(3) . ?
C3 C4 1.412(4) . ?
C4 C5 1.405(3) . ?
C9 C13 1.419(4) . ?
C9 C10 1.428(3) . ?
C10 C11 1.400(4) . ?
C11 C12 1.414(4) . ?
C12 C13 1.400(4) . ?
C17 C21 1.422(4) . ?
C17 C18 1.427(4) . ?
C18 C19 1.398(4) . ?
C19 C20 1.407(4) . ?
C20 C21 1.412(4) . ?
C25 C26 1.390(4) . ?
C26 C27 1.388(4) . ?
C26 C30 1.501(4) . ?
C27 C28 1.378(4) . ?
C28 C29 1.389(4) . ?
C28 C31 1.513(4) . ?
