#------------------------------------------------------------------------------
#$Date: 2015-10-06 15:10:36 +0300 (Tue, 06 Oct 2015) $
#$Revision: 160494 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/40/4344041.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_4344041
loop_
_publ_author_name
'Thuéry, Pierre'
'Harrowfield, Jack'
_publ_section_title
;
 Structural Variations in the Uranyl/4,4'-Biphenyldicarboxylate System.
 Rare Examples of 2D → 3D Polycatenated Uranyl-Organic
 Networks.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8093
_journal_page_last               8102
_journal_paper_doi               10.1021/acs.inorgchem.5b01323
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C60 H42 N6 Ni O17 U2'
_chemical_formula_weight         1653.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 121.965(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.2606(11)
_cell_length_b                   29.6449(19)
_cell_length_c                   8.4799(6)
_cell_measurement_reflns_used    46648
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.69
_cell_measurement_theta_min      3.15
_cell_volume                     2828.1(4)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method
'two φ and six ω scans with 2° steps (357 frames)'
_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  0.0466
_diffrn_reflns_av_unetI/netI     0.0684
_diffrn_reflns_laue_measured_fraction_full 0.997
_diffrn_reflns_laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            46648
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.686
_diffrn_reflns_theta_min         3.148
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.121
_exptl_absorpt_correction_T_max  0.693
_exptl_absorpt_correction_T_min  0.501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_density_diffrn    1.942
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.055
_refine_diff_density_min         -2.091
_refine_diff_density_rms         0.174
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.532(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         7130
_refine_ls_number_restraints     121
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0663P)²+15.2719P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1256
_reflns_Friedel_coverage         0.965
_reflns_friedel_fraction_full    0.998
_reflns_friedel_fraction_max     0.998
_reflns_number_gt                5617
_reflns_number_total             7130
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b01323_si_001.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 4344038--4344043.cif.'
_cod_database_code               4344041
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
U1 U 0.0000 0.10778(2) 0.0000 0.0280(3) Uani 1 2 d S T P
U2 U 0.5000 0.39213(2) -1.0000 0.0290(3) Uani 1 2 d S T P
Ni1 Ni 0.5000 0.0019(2) 0.5000 0.0329(5) Uani 1 2 d S T P
O1 O 0.1332(13) 0.1071(8) 0.2179(19) 0.032(3) Uani 1 1 d . . .
O2 O 0.3549(13) 0.3904(9) -1.206(2) 0.037(4) Uani 1 1 d . . .
O3 O 0.0965(12) 0.1175(5) -0.1843(19) 0.030(3) Uani 1 1 d . U .
O4 O 0.0784(16) 0.1775(7) -0.057(2) 0.041(5) Uani 1 1 d . U .
O5 O 0.4270(13) 0.3855(6) -0.785(2) 0.037(4) Uani 1 1 d . U .
O6 O 0.4481(14) 0.3214(6) -0.911(2) 0.027(3) Uani 1 1 d . U .
O7 O 0.0687(18) 0.0387(7) -0.062(3) 0.040(5) Uani 1 1 d . . .
O8 O 0.0723(15) -0.0377(7) -0.072(2) 0.027(4) Uani 1 1 d . U .
O9 O 0.0476(14) 0.2718(5) 0.062(2) 0.017(3) Uani 0.5 1 d . U P
N1 N 0.456(2) 0.0564(8) 0.308(3) 0.042(5) Uani 1 1 d . . .
N2 N 0.6507(10) 0.0018(11) 0.4734(15) 0.047(3) Uani 1 1 d . . .
N3 N 0.5620(17) -0.0514(7) 0.682(2) 0.033(5) Uani 1 1 d . . .
C1 C 0.082(2) 0.1604(8) -0.189(4) 0.039(5) Uani 1 1 d . U .
C2 C 0.124(2) 0.1873(7) -0.289(3) 0.037(4) Uani 1 1 d . U .
C3 C 0.1542(18) 0.1666(7) -0.397(3) 0.022(4) Uani 1 1 d . U .
H3 H 0.1444 0.1349 -0.4158 0.026 Uiso 1 1 calc R U .
C4 C 0.1990(18) 0.1916(8) -0.480(3) 0.026(4) Uani 1 1 d . U .
H4 H 0.2312 0.1760 -0.5411 0.031 Uiso 1 1 calc R U .
C5 C 0.2011(17) 0.2395(6) -0.481(3) 0.034(4) Uani 1 1 d . U .
C6 C 0.1547(16) 0.2587(5) -0.389(2) 0.041(3) Uani 1 1 d . U .
H6 H 0.1476 0.2906 -0.3905 0.049 Uiso 1 1 calc R U .
C7 C 0.1168(17) 0.2331(6) -0.292(3) 0.044(3) Uani 1 1 d . U .
H7 H 0.0854 0.2477 -0.2275 0.053 Uiso 1 1 calc R U .
C8 C 0.2450(19) 0.2677(7) -0.576(3) 0.046(5) Uani 1 1 d . . .
C9 C 0.2488(16) 0.2479(5) -0.729(2) 0.041(4) Uani 1 1 d . . .
H9 H 0.2149 0.2191 -0.7762 0.049 Uiso 1 1 calc R U .
C10 C 0.3047(16) 0.2726(5) -0.810(2) 0.039(4) Uani 1 1 d . . .
H10 H 0.3125 0.2602 -0.9066 0.047 Uiso 1 1 calc R U .
C11 C 0.3477(18) 0.3167(7) -0.736(3) 0.038(5) Uani 1 1 d . U .
C12 C 0.325(2) 0.3359(8) -0.600(3) 0.031(5) Uani 1 1 d . . .
H12 H 0.3394 0.3672 -0.5728 0.037 Uiso 1 1 calc R U .
C13 C 0.284(2) 0.3098(9) -0.508(4) 0.039(5) Uani 1 1 d . . .
H13 H 0.2829 0.3211 -0.4044 0.047 Uiso 1 1 calc R U .
C14 C 0.3994(19) 0.3431(8) -0.828(3) 0.027(5) Uani 1 1 d . U .
C15 C 0.0408(9) 0.0008(11) -0.0365(14) 0.027(2) Uani 1 1 d . . .
C16 C 0.3655(15) 0.0840(6) 0.257(2) 0.044(4) Uani 1 1 d . . .
H16 H 0.2998 0.0735 0.2629 0.052 Uiso 1 1 calc R U .
C17 C 0.3618(16) 0.1278(6) 0.196(2) 0.042(4) Uani 1 1 d . . .
H17 H 0.2976 0.1474 0.1674 0.050 Uiso 1 1 calc R U .
C18 C 0.4518(17) 0.1415(7) 0.178(3) 0.047(5) Uani 1 1 d . . .
H18 H 0.4505 0.1711 0.1341 0.057 Uiso 1 1 calc R U .
C19 C 0.5450(17) 0.1138(6) 0.221(3) 0.050(4) Uani 1 1 d . . .
H19 H 0.6062 0.1233 0.2026 0.060 Uiso 1 1 calc R U .
C20 C 0.5492(14) 0.0698(5) 0.296(2) 0.036(3) Uani 1 1 d . . .
C21 C 0.6459(14) 0.0378(5) 0.359(2) 0.037(3) Uani 1 1 d . . .
C22 C 0.7292(17) 0.0398(6) 0.302(2) 0.049(4) Uani 1 1 d . . .
H22 H 0.7229 0.0626 0.2187 0.058 Uiso 1 1 calc R U .
C23 C 0.8200(14) 0.0080(7) 0.371(2) 0.048(5) Uani 1 1 d . U .
H23 H 0.8760 0.0084 0.3333 0.058 Uiso 1 1 calc R U .
C24 C 0.8270(16) -0.0242(6) 0.495(2) 0.047(4) Uani 1 1 d . . .
H24 H 0.8902 -0.0455 0.5487 0.057 Uiso 1 1 calc R U .
C25 C 0.7402(14) -0.0248(5) 0.539(2) 0.039(4) Uani 1 1 d . . .
H25 H 0.7478 -0.0469 0.6261 0.047 Uiso 1 1 calc R U .
C26 C 0.6186(15) -0.0482(6) 0.864(3) 0.050(4) Uani 1 1 d . . .
H26 H 0.6445 -0.0191 0.9171 0.060 Uiso 1 1 calc R U .
C27 C 0.6447(18) -0.0860(6) 0.989(3) 0.059(5) Uani 1 1 d . . .
H27 H 0.6883 -0.0826 1.1201 0.071 Uiso 1 1 calc R U .
C28 C 0.601(3) -0.1278(8) 0.902(3) 0.066(7) Uani 1 1 d . . .
H28 H 0.6110 -0.1540 0.9737 0.080 Uiso 1 1 calc R U .
C29 C 0.543(2) -0.1306(6) 0.712(3) 0.061(5) Uani 1 1 d . . .
H29 H 0.5139 -0.1589 0.6521 0.073 Uiso 1 1 calc R U .
C30 C 0.5274(16) -0.0922(6) 0.605(2) 0.046(4) 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'
O O 0.0106 0.0060 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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
O1 U1 O1 178.6(16) . 2
O1 U1 O7 92.7(9) . 2
O1 U1 O7 86.2(9) 2 2
O1 U1 O7 86.2(9) . .
O1 U1 O7 92.7(9) 2 .
O7 U1 O7 63.6(9) 2 .
O1 U1 O4 85.5(8) . .
O1 U1 O4 95.6(8) 2 .
O7 U1 O4 177.8(8) 2 .
O7 U1 O4 114.9(5) . .
O1 U1 O4 95.6(8) . 2
O1 U1 O4 85.5(8) 2 2
O7 U1 O4 114.9(5) 2 2
O7 U1 O4 177.8(8) . 2
O4 U1 O4 66.5(9) . 2
O1 U1 O3 84.6(6) . 2
O1 U1 O3 95.5(6) 2 2
O7 U1 O3 65.5(5) 2 2
O7 U1 O3 127.7(5) . 2
O4 U1 O3 115.5(6) . 2
O4 U1 O3 51.4(5) 2 2
O1 U1 O3 95.5(6) . .
O1 U1 O3 84.6(6) 2 .
O7 U1 O3 127.7(5) 2 .
O7 U1 O3 65.5(5) . .
O4 U1 O3 51.4(5) . .
O4 U1 O3 115.5(6) 2 .
O3 U1 O3 166.7(7) 2 .
O2 U2 O2 176.6(18) . 2_653
O2 U2 O6 90.3(8) . 2_653
O2 U2 O6 86.8(9) 2_653 2_653
O2 U2 O6 86.8(9) . .
O2 U2 O6 90.3(8) 2_653 .
O6 U2 O6 62.2(8) 2_653 .
O2 U2 O5 94.6(6) . .
O2 U2 O5 85.2(6) 2_653 .
O6 U2 O5 116.2(6) 2_653 .
O6 U2 O5 54.7(6) . .
O2 U2 O5 85.2(6) . 2_653
O2 U2 O5 94.6(6) 2_653 2_653
O6 U2 O5 54.7(6) 2_653 2_653
O6 U2 O5 116.2(6) . 2_653
O5 U2 O5 170.9(9) . 2_653
O2 U2 O8 98.0(9) . 3_554
O2 U2 O8 84.9(9) 2_653 3_554
O6 U2 O8 115.4(5) 2_653 3_554
O6 U2 O8 174.8(6) . 3_554
O5 U2 O8 126.6(6) . 3_554
O5 U2 O8 62.4(6) 2_653 3_554
O2 U2 O8 84.9(9) . 4_554
O2 U2 O8 98.0(9) 2_653 4_554
O6 U2 O8 174.8(6) 2_653 4_554
O6 U2 O8 115.4(5) . 4_554
O5 U2 O8 62.4(6) . 4_554
O5 U2 O8 126.6(6) 2_653 4_554
O8 U2 O8 67.4(9) 3_554 4_554
N3 Ni1 N3 79.5(11) 2_656 .
N3 Ni1 N2 86.8(9) 2_656 .
N3 Ni1 N2 93.2(9) . .
N3 Ni1 N2 93.2(9) 2_656 2_656
N3 Ni1 N2 86.8(9) . 2_656
N2 Ni1 N2 179.9(18) . 2_656
N3 Ni1 N1 172.5(10) 2_656 2_656
N3 Ni1 N1 99.7(5) . 2_656
N2 Ni1 N1 100.7(9) . 2_656
N2 Ni1 N1 79.4(9) 2_656 2_656
N3 Ni1 N1 99.7(5) 2_656 .
N3 Ni1 N1 172.5(10) . .
N2 Ni1 N1 79.4(9) . .
N2 Ni1 N1 100.7(9) 2_656 .
N1 Ni1 N1 82.0(14) 2_656 .
C1 O3 U1 90.8(14) . .
C1 O4 U1 93.1(16) . .
C14 O5 U2 91.8(13) . .
C14 O6 U2 92.4(14) . .
C15 O7 U1 123.4(15) . .
C15 O8 U2 117.3(14) . 3_446
C16 N1 C20 120(2) . .
C16 N1 Ni1 123.7(16) . .
C20 N1 Ni1 112.6(15) . .
C25 N2 C21 117.3(14) . .
C25 N2 Ni1 131.2(19) . .
C21 N2 Ni1 111.5(13) . .
C26 N3 C30 118.4(19) . .
C26 N3 Ni1 125.6(16) . .
C30 N3 Ni1 115.5(13) . .
O4 C1 O3 117(2) . .
O4 C1 C2 120(2) . .
O3 C1 C2 117(2) . .
C3 C2 C7 119.8(19) . .
C3 C2 C1 119(2) . .
C7 C2 C1 120.1(19) . .
C2 C3 C4 118(2) . .
C2 C3 H3 120.8 . .
C4 C3 H3 120.8 . .
C3 C4 C5 124.5(18) . .
C3 C4 H4 117.8 . .
C5 C4 H4 117.8 . .
C6 C5 C4 113.7(16) . .
C6 C5 C8 120.5(14) . .
C4 C5 C8 125.8(15) . .
C5 C6 C7 121.8(16) . .
C5 C6 H6 119.1 . .
C7 C6 H6 119.1 . .
C2 C7 C6 120.6(16) . .
C2 C7 H7 119.7 . .
C6 C7 H7 119.7 . .
C13 C8 C9 124.2(17) . .
C13 C8 C5 117.7(16) . .
C9 C8 C5 118.1(14) . .
C10 C9 C8 119.4(15) . .
C10 C9 H9 120.3 . .
C8 C9 H9 120.3 . .
C11 C10 C9 116.1(15) . .
C11 C10 H10 121.9 . .
C9 C10 H10 121.9 . .
C10 C11 C12 120.3(18) . .
C10 C11 C14 115.8(19) . .
C12 C11 C14 123(2) . .
C13 C12 C11 122(2) . .
C13 C12 H12 118.9 . .
C11 C12 H12 118.9 . .
C8 C13 C12 117(2) . .
C8 C13 H13 121.7 . .
C12 C13 H13 121.7 . .
O5 C14 O6 118(2) . .
O5 C14 C11 120(2) . .
O6 C14 C11 120(2) . .
O7 C15 O8 126.2(10) . .
O7 C15 C15 114.8(12) . 2
O8 C15 C15 119.0(12) . 2
N1 C16 C17 123.3(19) . .
N1 C16 H16 118.3 . .
C17 C16 H16 118.3 . .
C18 C17 C16 117.8(17) . .
C18 C17 H17 121.1 . .
C16 C17 H17 121.1 . .
C17 C18 C19 121.3(19) . .
C17 C18 H18 119.3 . .
C19 C18 H18 119.3 . .
C18 C19 C20 119.0(17) . .
C18 C19 H19 120.5 . .
C20 C19 H19 120.5 . .
N1 C20 C19 118.4(17) . .
N1 C20 C21 116.5(15) . .
C19 C20 C21 125.1(15) . .
N2 C21 C22 120.0(14) . .
N2 C21 C20 117.1(13) . .
C22 C21 C20 122.7(14) . .
C23 C22 C21 119.1(15) . .
C23 C22 H22 120.4 . .
C21 C22 H22 120.4 . .
C22 C23 C24 118.6(15) . .
C22 C23 H23 120.7 . .
C24 C23 H23 120.7 . .
C25 C24 C23 118.8(15) . .
C25 C24 H24 120.6 . .
C23 C24 H24 120.6 . .
N2 C25 C24 125.7(17) . .
N2 C25 H25 117.2 . .
C24 C25 H25 117.2 . .
N3 C26 C27 124.7(19) . .
N3 C26 H26 117.7 . .
C27 C26 H26 117.7 . .
C28 C27 C26 115.2(18) . .
C28 C27 H27 122.4 . .
C26 C27 H27 122.4 . .
C29 C28 C27 119.3(19) . .
C29 C28 H28 120.3 . .
C27 C28 H28 120.3 . .
C28 C29 C30 120.6(19) . .
C28 C29 H29 119.7 . .
C30 C29 H29 119.7 . .
N3 C30 C29 121.7(18) . .
N3 C30 C30 113.6(11) . 2_656
C29 C30 C30 124.8(12) . 2_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O1 1.755(14) .
U1 O1 1.755(14) 2
U1 O7 2.41(2) 2
U1 O7 2.41(2) .
U1 O4 2.47(2) .
U1 O4 2.47(2) 2
U1 O3 2.505(13) 2
U1 O3 2.505(13) .
U2 O2 1.788(15) .
U2 O2 1.788(15) 2_653
U2 O6 2.448(16) 2_653
U2 O6 2.448(16) .
U2 O5 2.484(15) .
U2 O5 2.484(15) 2_653
U2 O8 2.499(19) 3_554
U2 O8 2.499(19) 4_554
Ni1 N3 2.05(2) 2_656
Ni1 N3 2.05(2) .
Ni1 N2 2.127(11) .
Ni1 N2 2.127(11) 2_656
Ni1 N1 2.14(2) 2_656
Ni1 N1 2.14(2) .
O3 C1 1.28(3) .
O4 C1 1.25(3) .
O5 C14 1.31(3) .
O6 C14 1.34(3) .
O7 C15 1.24(4) .
O8 C15 1.31(3) .
O8 U2 2.499(19) 3_446
N1 C16 1.32(3) .
N1 C20 1.36(3) .
N2 C25 1.28(3) .
N2 C21 1.42(3) .
N3 C26 1.31(3) .
N3 C30 1.34(3) .
C1 C2 1.48(3) .
C2 C3 1.32(3) .
C2 C7 1.36(3) .
C3 C4 1.35(3) .
C3 H3 0.9500 .
C4 C5 1.42(3) .
C4 H4 0.9500 .
C5 C6 1.35(2) .
C5 C8 1.478(19) .
C6 C7 1.39(2) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C13 1.36(3) .
C8 C9 1.45(2) .
C9 C10 1.45(2) .
C9 H9 0.9500 .
C10 C11 1.43(3) .
C10 H10 0.9500 .
C11 C12 1.45(3) .
C11 C14 1.50(3) .
C12 C13 1.40(3) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C15 C15 1.51(2) 2
C16 C17 1.39(2) .
C16 H16 0.9500 .
C17 C18 1.34(3) .
C17 H17 0.9500 .
C18 C19 1.36(3) .
C18 H18 0.9500 .
C19 C20 1.44(2) .
C19 H19 0.9500 .
C20 C21 1.45(2) .
C21 C22 1.42(2) .
C22 C23 1.39(2) .
C22 H22 0.9500 .
C23 C24 1.39(2) .
C23 H23 0.9500 .
C24 C25 1.39(2) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 C27 1.45(2) .
C26 H26 0.9500 .
C27 C28 1.40(3) .
C27 H27 0.9500 .
C28 C29 1.37(3) .
C28 H28 0.9500 .
C29 C30 1.40(3) .
C29 H29 0.9500 .
C30 C30 1.53(3) 2_656
