#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:55:33 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179135 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/97/4309735.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_4309735
loop_
_publ_author_name
'Alejandro E. Enriquez'
'Brian L. Scott'
'Mary P. Neu'
_publ_contact_author
;
     Mary P. Neu
     MS J514
     Los Alamos National Laboratory
     Los Alamos, NM 87545
;
_publ_contact_author_email       mneu@lanl.gov
_publ_contact_author_fax         '505 667 9905'
_publ_contact_author_phone       '505 667 7717'
_publ_section_title
;
Uranium(III)/(IV) Nitrile Adducts Including UI4(N\\tbCPh)4, a Synthetically
Useful Uranium(IV) Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7403
_journal_page_last               7413
_journal_paper_doi               10.1021/ic050578f
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C56 H40 I7 N8 U'
_chemical_formula_weight         1951.29
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           83
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4'
_symmetry_space_group_name_H-M   'P 4/m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   12.221(3)
_cell_length_b                   12.221(3)
_cell_length_c                   10.806(4)
_cell_measurement_temperature    203(2)
_cell_volume                     1613.9(8)
_computing_cell_refinement       'Bruker SAINT (v. 5.00, Bruker 1998)'
_computing_data_collection       'Siemens SMART (v. 4.202, Siemens 1996)'
_computing_data_reduction        'Bruker SAINT (v. 5.00, Bruker 1998)'
_computing_molecular_graphics    'Bruker AXS SHEXTL (v. 5.10)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4 with SMART 1k CCD'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1023
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8359
_diffrn_reflns_theta_full        22.41
_diffrn_reflns_theta_max         22.41
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        '< 2'
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    5.901
_exptl_absorpt_correction_T_max  0.8911
_exptl_absorpt_correction_T_min  0.6496
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.008
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             895
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.772
_refine_diff_density_min         -1.657
_refine_diff_density_rms         0.294
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.487
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         8359
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.487
_refine_ls_R_factor_all          0.1195
_refine_ls_R_factor_gt           0.0811
_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)+(0.0421P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1642
_refine_ls_wR_factor_ref         0.1714
_reflns_number_gt                5738
_reflns_number_total             8359
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050578fsi20050414_065309_4.cif
_cod_data_source_block           ccd722
_cod_original_cell_volume        1613.8(9)
_cod_database_code               4309735
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -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
U1 U 0.0000 0.0000 0.0000 0.0272(3) Uani 1 8 d S . .
I2 I 0.0000 0.0000 0.27556(11) 0.0413(4) Uani 1 4 d S . .
I3 I 0.16530(7) -0.18228(7) 0.0000 0.0432(3) Uani 1 2 d S . .
U2 U 0.5000 -0.5000 0.04644(11) 0.0223(4) Uani 0.50 4 d SP . .
I4 I 0.5000 -0.5000 0.2505(2) 0.0383(7) Uani 0.50 4 d SP . .
N1 N 0.3835(12) -0.3838(12) 0.2051(15) 0.043(5) Uani 0.50 1 d P . .
N2 N 0.2960(9) -0.5006(10) 0.0000 0.062(4) Uani 1 2 d S . .
C1 C 0.3537(18) -0.3291(18) 0.289(2) 0.056(6) Uiso 0.50 1 d P . .
C2 C 0.3140(12) -0.2783(11) 0.3930(16) 0.023(5) Uiso 0.50 1 d PG . .
C3 C 0.2311(12) -0.2005(13) 0.3878(17) 0.042(7) Uiso 0.50 1 d PG . .
C4 C 0.1994(7) -0.1455(7) 0.499(2) 0.047(4) Uiso 1 2 d SG . .
C5 C 0.2504(13) -0.1685(11) 0.6066(18) 0.042(7) Uiso 0.50 1 d PG . .
C6 C 0.3332(13) -0.2463(13) 0.6118(16) 0.050(7) Uiso 0.50 1 d PG . .
C7 C 0.3650(6) -0.3013(7) 0.501(2) 0.040(4) Uiso 1 2 d SG . .
C8 C 0.2168(15) -0.5008(15) -0.0804(17) 0.041(5) Uiso 0.50 1 d P . .
C9 C 0.1183(9) -0.4992(12) -0.1541(11) 0.047(5) Uiso 0.50 1 d PG . .
C10 C 0.0337(11) -0.5737(9) -0.1370(11) 0.045(5) Uiso 0.50 1 d PG . .
C11 C -0.0556(9) -0.5734(11) -0.2166(14) 0.068(7) Uiso 0.50 1 d PG . .
C12 C -0.0604(11) -0.4985(14) -0.3134(13) 0.088(9) Uiso 0.50 1 d PG . .
C13 C 0.0242(14) -0.4240(11) -0.3305(11) 0.092(9) Uiso 0.50 1 d PG . .
C14 C 0.1136(11) -0.4244(10) -0.2509(13) 0.060(7) Uiso 0.50 1 d PG . .
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 '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
I2 U1 I2 180.0 5 . ?
I2 U1 I3 90.0 5 7 ?
I2 U1 I3 90.0 . 7 ?
I2 U1 I3 90.0 5 3 ?
I2 U1 I3 90.0 . 3 ?
I3 U1 I3 180.00(3) 7 3 ?
I2 U1 I3 90.0 5 . ?
I2 U1 I3 90.0 . . ?
I3 U1 I3 90.0 7 . ?
I3 U1 I3 90.0 3 . ?
I2 U1 I3 90.0 5 5 ?
I2 U1 I3 90.0 . 5 ?
I3 U1 I3 90.0 7 5 ?
I3 U1 I3 90.0 3 5 ?
I3 U1 I3 180.00(3) . 5 ?
U2 U2 I4 180.0 5_645 . ?
U2 U2 N2 78.62(5) 5_645 3_545 ?
I4 U2 N2 101.38(5) . 3_545 ?
U2 U2 N2 78.62(5) 5_645 7_655 ?
I4 U2 N2 101.38(5) . 7_655 ?
N2 U2 N2 157.24(11) 3_545 7_655 ?
U2 U2 N2 78.62(5) 5_645 . ?
I4 U2 N2 101.38(5) . . ?
N2 U2 N2 87.77(2) 3_545 . ?
N2 U2 N2 87.77(2) 7_655 . ?
U2 U2 N2 78.62(6) 5_645 5_645 ?
I4 U2 N2 101.38(5) . 5_645 ?
N2 U2 N2 87.77(2) 3_545 5_645 ?
N2 U2 N2 87.77(2) 7_655 5_645 ?
N2 U2 N2 157.24(11) . 5_645 ?
U2 U2 N1 130.4(3) 5_645 4_655 ?
I4 U2 N1 49.6(3) . 4_655 ?
N2 U2 N1 130.9(4) 3_545 4_655 ?
N2 U2 N1 66.5(4) 7_655 4_655 ?
N2 U2 N1 131.0(4) . 4_655 ?
N2 U2 N1 66.4(3) 5_645 4_655 ?
U2 U2 N1 130.4(3) 5_645 . ?
I4 U2 N1 49.6(3) . . ?
N2 U2 N1 131.0(4) 3_545 . ?
N2 U2 N1 66.4(3) 7_655 . ?
N2 U2 N1 66.5(4) . . ?
N2 U2 N1 130.9(4) 5_645 . ?
N1 U2 N1 65.1(3) 4_655 . ?
U2 U2 N1 130.4(3) 5_645 3_545 ?
I4 U2 N1 49.6(3) . 3_545 ?
N2 U2 N1 66.5(4) 3_545 3_545 ?
N2 U2 N1 130.9(4) 7_655 3_545 ?
N2 U2 N1 66.4(3) . 3_545 ?
N2 U2 N1 131.0(4) 5_645 3_545 ?
N1 U2 N1 99.1(6) 4_655 3_545 ?
N1 U2 N1 65.1(3) . 3_545 ?
U2 U2 N1 130.4(3) 5_645 2_645 ?
I4 U2 N1 49.6(3) . 2_645 ?
N2 U2 N1 66.4(3) 3_545 2_645 ?
N2 U2 N1 131.0(4) 7_655 2_645 ?
N2 U2 N1 130.9(4) . 2_645 ?
N2 U2 N1 66.5(4) 5_645 2_645 ?
N1 U2 N1 65.1(3) 4_655 2_645 ?
N1 U2 N1 99.1(6) . 2_645 ?
N1 U2 N1 65.1(3) 3_545 2_645 ?
U2 U2 I4 0.0 5_645 5_645 ?
I4 U2 I4 180.0 . 5_645 ?
N2 U2 I4 78.62(5) 3_545 5_645 ?
N2 U2 I4 78.62(5) 7_655 5_645 ?
N2 U2 I4 78.62(5) . 5_645 ?
N2 U2 I4 78.62(5) 5_645 5_645 ?
N1 U2 I4 130.4(3) 4_655 5_645 ?
N1 U2 I4 130.4(3) . 5_645 ?
N1 U2 I4 130.4(3) 3_545 5_645 ?
N1 U2 I4 130.4(3) 2_645 5_645 ?
N1 I4 N1 152.6(9) 3_545 4_655 ?
N1 I4 N1 86.8(2) 3_545 . ?
N1 I4 N1 86.8(2) 4_655 . ?
N1 I4 N1 86.8(2) 3_545 2_645 ?
N1 I4 N1 86.8(2) 4_655 2_645 ?
N1 I4 N1 152.6(9) . 2_645 ?
N1 I4 U2 76.3(5) 3_545 . ?
N1 I4 U2 76.3(5) 4_655 . ?
N1 I4 U2 76.3(5) . . ?
N1 I4 U2 76.3(5) 2_645 . ?
N1 I4 U2 76.3(5) 3_545 5_645 ?
N1 I4 U2 76.3(5) 4_655 5_645 ?
N1 I4 U2 76.3(5) . 5_645 ?
N1 I4 U2 76.3(5) 2_645 5_645 ?
U2 I4 U2 0.0 . 5_645 ?
C1 N1 I4 114.8(15) . . ?
C1 N1 U2 165.1(15) . . ?
I4 N1 U2 54.2(4) . . ?
C8 N2 C8 83.9(17) . 6 ?
C8 N2 U2 149.4(9) . . ?
C8 N2 U2 126.7(8) 6 . ?
C8 N2 U2 126.7(8) . 5_645 ?
C8 N2 U2 149.4(9) 6 5_645 ?
U2 N2 U2 22.76(11) . 5_645 ?
N1 C1 C2 172(2) . . ?
N1 C1 C6 169(2) . 6_556 ?
C2 C1 C6 17.7(6) . 6_556 ?
C6 C2 C3 77.69(8) 6_556 . ?
C6 C2 C7 92(4) 6_556 . ?
C3 C2 C7 120.9 . . ?
C6 C2 C1 96(4) 6_556 . ?
C3 C2 C1 122.2(17) . . ?
C7 C2 C1 116.7(17) . . ?
C6 C2 C5 61.4(2) 6_556 6_556 ?
C3 C2 C5 16.9(2) . 6_556 ?
C7 C2 C5 114.2(13) . 6_556 ?
C1 C2 C5 124.7(19) . 6_556 ?
C5 C3 C6 83.14(17) 6_556 6_556 ?
C5 C3 C4 68(4) 6_556 . ?
C6 C3 C4 115.9(13) 6_556 . ?
C5 C3 C2 101.7(3) 6_556 . ?
C6 C3 C2 19.14(17) 6_556 . ?
C4 C3 C2 118.9 . . ?
C5 C3 C4 68(4) 6_556 6_556 ?
C6 C3 C4 115.6(18) 6_556 6_556 ?
C4 C3 C4 0.4(10) . 6_556 ?
C2 C3 C4 118.6(10) . 6_556 ?
C4 C4 C5 149.1(8) 6_556 6_556 ?
C4 C4 C5 30.53(12) 6_556 . ?
C5 C4 C5 118.6(8) 6_556 . ?
C4 C4 C3 147.21(8) 6_556 . ?
C5 C4 C3 18.71(14) 6_556 . ?
C5 C4 C3 120.1 . . ?
C4 C4 C3 32.4(9) 6_556 6_556 ?
C5 C4 C3 120.06(19) 6_556 6_556 ?
C5 C4 C3 18.5(3) . 6_556 ?
C3 C4 C3 114.8(8) . 6_556 ?
C3 C5 C4 93(4) 6_556 6_556 ?
C3 C5 C4 93(4) 6_556 . ?
C4 C5 C4 0.4(11) 6_556 . ?
C3 C5 C6 77.67(6) 6_556 . ?
C4 C5 C6 121.3(10) 6_556 . ?
C4 C5 C6 121.0 . . ?
C3 C5 C2 61.4(10) 6_556 6_556 ?
C4 C5 C2 114.8(17) 6_556 6_556 ?
C4 C5 C2 114.5(12) . 6_556 ?
C6 C5 C2 16.8(9) . 6_556 ?
C2 C6 C3 83(4) 6_556 6_556 ?
C2 C6 C7 69(5) 6_556 . ?
C3 C6 C7 116.3(15) 6_556 . ?
C2 C6 C5 102(3) 6_556 . ?
C3 C6 C5 19.2(2) 6_556 . ?
C7 C6 C5 119.0 . . ?
C2 C6 C1 66(3) 6_556 6_556 ?
C3 C6 C1 115.2(16) 6_556 6_556 ?
C7 C6 C1 103.9(15) . 6_556 ?
C5 C6 C1 127.8(15) . 6_556 ?
C2 C7 C6 18.7(10) 6_556 . ?
C2 C7 C2 118.8(10) 6_556 . ?
C6 C7 C2 120.1 . . ?
C2 C7 C6 120.1(10) 6_556 6_556 ?
C6 C7 C6 114.6(7) . 6_556 ?
C2 C7 C6 18.6(3) . 6_556 ?
N2 C8 C9 171.5(17) . . ?
N2 C8 C8 48.1(9) . 6 ?
C9 C8 C8 123.5(9) . 6 ?
C11 C9 C10 94.3(10) 2_545 . ?
C11 C9 C14 33.9(9) 2_545 . ?
C10 C9 C14 120.0 . . ?
C11 C9 C8 139.2(15) 2_545 . ?
C10 C9 C8 122.6(13) . . ?
C14 C9 C8 117.3(13) . . ?
C11 C9 C12 48.1(5) 2_545 2_545 ?
C10 C9 C12 80.2(8) . 2_545 ?
C14 C9 C12 45.5(8) . 2_545 ?
C8 C9 C12 145.8(11) . 2_545 ?
C11 C10 C9 120.0 . . ?
C11 C10 C10 70.8(7) . 2_545 ?
C9 C10 C10 73.4(9) . 2_545 ?
C11 C10 C11 80.6(6) . 2_545 ?
C9 C10 C11 42.1(7) . 2_545 ?
C10 C10 C11 40.8(5) 2_545 2_545 ?
C14 C11 C13 79.7(7) 2_545 2_545 ?
C14 C11 C9 76(2) 2_545 2_545 ?
C13 C11 C9 131.4(17) 2_545 2_545 ?
C14 C11 C10 169.1(7) 2_545 . ?
C13 C11 C10 110.9(13) 2_545 . ?
C9 C11 C10 97.9(12) 2_545 . ?
C14 C11 C12 68.8(18) 2_545 . ?
C13 C11 C12 46.4(14) 2_545 . ?
C9 C11 C12 85.5(10) 2_545 . ?
C10 C11 C12 120.0 . . ?
C14 C11 C12 114.1(11) 2_545 2_545 ?
C13 C11 C12 44.8(9) 2_545 2_545 ?
C9 C11 C12 112.3(12) 2_545 2_545 ?
C10 C11 C12 76.4(5) . 2_545 ?
C12 C11 C12 48.5(6) . 2_545 ?
C14 C11 C10 110(3) 2_545 2_545 ?
C13 C11 C10 113.0(16) 2_545 2_545 ?
C9 C11 C10 43.6(6) 2_545 2_545 ?
C10 C11 C10 68.5(6) . 2_545 ?
C12 C11 C10 74.9(3) . 2_545 ?
C12 C11 C10 74.5(9) 2_545 2_545 ?
C13 C12 C14 70.1(19) 2_545 2_545 ?
C13 C12 C11 61.8(5) 2_545 . ?
C14 C12 C11 34.1(9) 2_545 . ?
C13 C12 C13 104.6(16) 2_545 . ?
C14 C12 C13 153.6(7) 2_545 . ?
C11 C12 C13 120.0 . . ?
C13 C12 C12 64.1(13) 2_545 2_545 ?
C14 C12 C12 118.2(16) 2_545 2_545 ?
C11 C12 C12 86.7(6) . 2_545 ?
C13 C12 C12 43.3(9) . 2_545 ?
C13 C12 C9 107.8(11) 2_545 2_545 ?
C14 C12 C9 48.2(9) 2_545 2_545 ?
C11 C12 C9 46.4(7) . 2_545 ?
C13 C12 C9 114.6(8) . 2_545 ?
C12 C12 C9 112.3(8) 2_545 2_545 ?
C13 C12 C11 101.0(15) 2_545 2_545 ?
C14 C12 C11 113.5(4) 2_545 2_545 ?
C11 C12 C11 82.2(4) . 2_545 ?
C13 C12 C11 40.8(4) . 2_545 ?
C12 C12 C11 44.8(7) 2_545 2_545 ?
C9 C12 C11 77.9(7) 2_545 2_545 ?
C12 C13 C11 71.8(8) 2_545 2_545 ?
C12 C13 C12 72.7(15) 2_545 . ?
C11 C13 C12 94.5(10) 2_545 . ?
C12 C13 C14 64.1(12) 2_545 . ?
C11 C13 C14 34.5(11) 2_545 . ?
C12 C13 C14 120.0 . . ?
C12 C13 C13 43.7(12) 2_545 2_545 ?
C11 C13 C13 93.9(9) 2_545 2_545 ?
C12 C13 C13 31.8(9) . 2_545 ?
C14 C13 C13 103.7(7) . 2_545 ?
C11 C14 C12 77.1(16) 2_545 2_545 ?
C11 C14 C13 65.8(9) 2_545 . ?
C12 C14 C13 45.8(9) 2_545 . ?
C11 C14 C9 70.5(12) 2_545 . ?
C12 C14 C9 86.3(6) 2_545 . ?
C13 C14 C9 120.0 . . ?
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
U1 I2 2.9776(17) 5 ?
U1 I2 2.9776(17) . ?
U1 I3 3.0072(12) 7 ?
U1 I3 3.0072(12) 3 ?
U1 I3 3.0072(12) . ?
U1 I3 3.0072(12) 5 ?
U2 U2 1.004(2) 5_645 ?
U2 I4 2.205(3) . ?
U2 N2 2.543(10) 3_545 ?
U2 N2 2.543(10) 7_655 ?
U2 N2 2.543(10) . ?
U2 N2 2.543(10) 5_645 ?
U2 N1 2.643(17) 4_655 ?
U2 N1 2.643(17) . ?
U2 N1 2.643(17) 3_545 ?
U2 N1 2.643(17) 2_645 ?
U2 I4 3.209(3) 5_645 ?
I4 N1 2.070(15) 3_545 ?
I4 N1 2.070(15) 4_655 ?
I4 N1 2.070(15) . ?
I4 N1 2.070(15) 2_645 ?
I4 U2 3.209(3) 5_645 ?
N1 C1 1.18(2) . ?
N2 C8 1.301(18) . ?
N2 C8 1.301(18) 6 ?
N2 U2 2.543(10) 5_645 ?
C1 C2 1.38(2) . ?
C1 C6 1.50(3) 6_556 ?
C2 C6 0.459(4) 6_556 ?
C2 C3 1.3900 . ?
C2 C7 1.3491 . ?
C2 C5 1.5502 6_556 ?
C3 C5 0.460(5) 6_556 ?
C3 C6 1.3677 6_556 ?
C3 C4 1.4324 . ?
C3 C4 1.45(4) 6_556 ?
C4 C4 0.02(5) 6_556 ?
C4 C5 1.33(3) 6_556 ?
C4 C5 1.3463 . ?
C4 C3 1.45(3) 6_556 ?
C5 C3 0.460(5) 6_556 ?
C5 C4 1.33(4) 6_556 ?
C5 C6 1.3900 . ?
C5 C2 1.55(3) 6_556 ?
C6 C2 0.46(2) 6_556 ?
C6 C3 1.3677 6_556 ?
C6 C7 1.4297 . ?
C6 C1 1.50(3) 6_556 ?
C7 C2 1.34(4) 6_556 ?
C7 C6 1.44(3) 6_556 ?
C8 C9 1.44(2) . ?
C8 C8 1.74(4) 6 ?
C9 C11 1.353(19) 2_545 ?
C9 C10 1.3900 . ?
C9 C14 1.3900 . ?
C9 C12 1.861(10) 2_545 ?
C10 C11 1.3900 . ?
C10 C10 1.98(2) 2_545 ?
C10 C11 2.011(17) 2_545 ?
C11 C14 0.80(2) 2_545 ?
C11 C13 1.289(9) 2_545 ?
C11 C9 1.353(17) 2_545 ?
C11 C12 1.3900 . ?
C11 C12 1.97(2) 2_545 ?
C11 C10 2.01(3) 2_545 ?
C12 C13 1.06(3) 2_545 ?
C12 C14 1.33(2) 2_545 ?
C12 C13 1.3900 . ?
C12 C12 1.48(3) 2_545 ?
C12 C9 1.86(2) 2_545 ?
C12 C11 1.97(2) 2_545 ?
C13 C12 1.06(2) 2_545 ?
C13 C11 1.289(8) 2_545 ?
C13 C14 1.3900 . ?
C13 C13 1.95(3) 2_545 ?
C14 C11 0.80(2) 2_545 ?
C14 C12 1.33(2) 2_545 ?
