#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:28:59 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185241 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/49/7224902.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_7224902
loop_
_publ_author_name
'Thuéry, Pierre'
'Harrowfield, Jack'
_publ_section_title
;
 Anchoring flexible uranyl dicarboxylate chains through stacking
 interactions of ancillary ligands on chiral U(vi) centres
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              3905
_journal_paper_doi               10.1039/C6CE00603E
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C25 H30 N2 O6 U'
_chemical_formula_weight         692.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-03-14 deposited with the CCDC.
2016-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.994(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0731(4)
_cell_length_b                   17.3445(6)
_cell_length_c                   17.4005(7)
_cell_measurement_reflns_used    75724
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.35
_cell_volume                     2433.16(18)
_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    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method
'two φ and four ω scans with 2° steps (419 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  0.0461
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            75724
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.679
_diffrn_reflns_theta_min         2.348
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.714
_exptl_absorpt_correction_T_max  0.546
_exptl_absorpt_correction_T_min  0.462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_density_diffrn    1.891
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.836
_refine_diff_density_min         -2.694
_refine_diff_density_rms         0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4611
_refine_ls_number_restraints     156
_refine_ls_restrained_S_all      1.239
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0966P)²+24.1479P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1733
_refine_ls_wR_factor_ref         0.1822
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3788
_reflns_number_total             4611
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce00603e1.cif
_cod_data_source_block           8
_cod_depositor_comments
'Adding full bibliography for 7224895--7224902.cif.'
_cod_database_code               7224902
_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+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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.83220(5) 0.35597(2) 0.18163(2) 0.04546(19) Uani 1 1 d . . . . .
O1 O 0.9487(9) 0.2937(5) 0.1261(5) 0.0547(19) Uani 1 1 d . . . . .
O2 O 0.7045(14) 0.4170(5) 0.2347(6) 0.077(3) Uani 1 1 d . . . . .
O3 O 1.1010(11) 0.3993(5) 0.2364(4) 0.065(2) Uani 1 1 d D . . . .
O4 O 0.9772(12) 0.3118(6) 0.2984(6) 0.087(3) Uani 1 1 d D U . . .
O5 O 2.7095(12) 0.2578(5) 0.7398(5) 0.067(2) Uani 1 1 d . . . . .
O6 O 2.5725(10) 0.2102(5) 0.6418(5) 0.063(2) Uani 1 1 d . . . . .
N1 N 0.7228(10) 0.3991(6) 0.0419(5) 0.049(2) Uani 1 1 d . . . . .
N2 N 0.9104(10) 0.4965(5) 0.1310(5) 0.044(2) Uani 1 1 d . . . . .
C1 C 1.1066(14) 0.3557(8) 0.2944(7) 0.104(5) Uani 1 1 d D U . . .
C2 C 1.239(2) 0.3537(11) 0.3582(9) 0.120(5) Uani 1 1 d D U . . .
H2A H 1.1870 0.3617 0.4080 0.144 Uiso 1 1 calc R U . . .
H2B H 1.2919 0.3023 0.3596 0.144 Uiso 1 1 calc R U . . .
C3 C 1.3664(16) 0.4136(11) 0.3485(11) 0.132(4) Uani 1 1 d D U . . .
H3A H 1.3161 0.4656 0.3453 0.158 Uiso 1 1 calc R U . . .
H3B H 1.4277 0.4041 0.3016 0.158 Uiso 1 1 calc R U . . .
C4 C 1.4817(19) 0.4054(18) 0.4217(10) 0.151(5) Uani 1 1 d D U . . .
H4A H 1.4731 0.4519 0.4542 0.181 Uiso 1 1 calc R U . . .
H4B H 1.4475 0.3602 0.4519 0.181 Uiso 1 1 calc R U . . .
C5 C 1.6527(17) 0.3955(14) 0.4002(9) 0.166(5) Uani 1 1 d D U . . .
H5A H 1.7032 0.4467 0.3922 0.199 Uiso 1 1 calc R U . . .
H5B H 1.6540 0.3667 0.3512 0.199 Uiso 1 1 calc R U . . .
C6 C 1.753(2) 0.3525(8) 0.4619(10) 0.155(5) Uani 1 1 d D U . . .
H6A H 1.8443 0.3248 0.4380 0.186 Uiso 1 1 calc R U . . .
H6B H 1.6812 0.3136 0.4852 0.186 Uiso 1 1 calc R U . . .
C7 C 1.8271(17) 0.4057(9) 0.5260(9) 0.142(4) Uani 1 1 d D U . . .
H7A H 1.7583 0.4470 0.5427 0.170 Uiso 0.40(3) 1 d R U P A .
H7B H 1.8971 0.4255 0.4877 0.170 Uiso 0.40(3) 1 d R U P . .
H7C H 1.7743 0.4195 0.5734 0.170 Uiso 0.60(3) 1 d R U P . .
H7D H 1.8261 0.4462 0.4926 0.170 Uiso 0.60(3) 1 d R U P . .
C8A C 1.961(3) 0.3587(12) 0.5681(17) 0.132(5) Uani 0.40(3) 1 d D U P A 1
H8A H 1.9436 0.3044 0.5740 0.158 Uiso 0.40(3) 1 d R U P A 1
H8B H 1.9351 0.3843 0.6148 0.158 Uiso 0.40(3) 1 d R U P A 1
C9A C 2.1089(19) 0.4093(14) 0.5768(13) 0.125(5) Uani 0.40(3) 1 d D U P A 1
H9A H 2.1187 0.4600 0.5554 0.150 Uiso 0.40(3) 1 d R U P A 1
H9B H 2.1459 0.3723 0.5404 0.150 Uiso 0.40(3) 1 d R U P A 1
C8B C 2.0028(15) 0.3769(17) 0.5455(9) 0.130(5) Uani 0.60(3) 1 d D U P A 2
H8C H 2.0783 0.4066 0.5214 0.156 Uiso 0.60(3) 1 d R U P A 2
H8D H 2.0057 0.3238 0.5262 0.156 Uiso 0.60(3) 1 d R U P A 2
C9B C 2.0337(13) 0.3705(15) 0.6313(9) 0.127(5) Uani 0.60(3) 1 d D U P A 2
H9C H 2.0019 0.3220 0.6518 0.152 Uiso 0.60(3) 1 d R U P A 2
H9D H 1.9682 0.4100 0.6547 0.152 Uiso 0.60(3) 1 d R U P A 2
C10 C 2.2073(13) 0.3933(9) 0.6506(9) 0.113(5) Uani 1 1 d D U . . .
H10A H 2.1339 0.3904 0.6922 0.136 Uiso 0.40(3) 1 d R U P A .
H10B H 2.2747 0.4385 0.6580 0.136 Uiso 0.40(3) 1 d R U P . .
H10C H 2.2522 0.4300 0.6113 0.136 Uiso 0.60(3) 1 d R U P . .
H10D H 2.2172 0.4187 0.7002 0.136 Uiso 0.60(3) 1 d R U P . .
C11 C 2.3143(15) 0.3245(8) 0.6448(10) 0.095(5) Uani 1 1 d D U . . .
H11A H 2.2554 0.2781 0.6621 0.114 Uiso 1 1 calc R U . . .
H11B H 2.3430 0.3166 0.5908 0.114 Uiso 1 1 calc R U . . .
C12 C 2.4664(14) 0.3374(8) 0.6941(10) 0.092(6) Uani 1 1 d D . . . .
H12A H 2.4379 0.3460 0.7481 0.110 Uiso 1 1 calc R U . . .
H12B H 2.5267 0.3832 0.6764 0.110 Uiso 1 1 calc R U . . .
C13 C 2.5721(14) 0.2662(7) 0.6884(7) 0.072(4) Uani 1 1 d D . . . .
C14 C 0.6419(16) 0.3516(7) -0.0043(7) 0.062(3) Uani 1 1 d . . . . .
H14 H 0.6266 0.3004 0.0133 0.074 Uiso 1 1 calc R U . . .
C15 C 0.5759(17) 0.3703(11) -0.0779(8) 0.073(4) Uani 1 1 d . . . . .
H15 H 0.5218 0.3324 -0.1096 0.087 Uiso 1 1 calc R U . . .
C16 C 0.5911(17) 0.4429(13) -0.1021(7) 0.083(5) Uani 1 1 d . . . . .
H16 H 0.5434 0.4573 -0.1511 0.099 Uiso 1 1 calc R U . . .
C17 C 0.6763(16) 0.4979(9) -0.0566(7) 0.067(4) Uani 1 1 d . . . . .
C18 C 0.7460(12) 0.4723(7) 0.0167(6) 0.048(3) Uani 1 1 d . . . . .
C19 C 0.8424(14) 0.5243(6) 0.0646(6) 0.049(3) Uani 1 1 d . . . . .
C20 C 0.8565(17) 0.6027(7) 0.0411(8) 0.063(3) Uani 1 1 d . . . . .
C21 C 0.785(2) 0.6278(10) -0.0293(10) 0.082(5) Uani 1 1 d . . . . .
H21 H 0.7954 0.6803 -0.0438 0.099 Uiso 1 1 calc R U . . .
C22 C 0.702(2) 0.5780(10) -0.0771(9) 0.081(5) Uani 1 1 d . . . . .
H22 H 0.6597 0.5960 -0.1257 0.097 Uiso 1 1 calc R U . . .
C23 C 0.959(2) 0.6536(8) 0.0941(10) 0.078(5) Uani 1 1 d . . . . .
H23 H 0.9807 0.7057 0.0811 0.094 Uiso 1 1 calc R U . . .
C24 C 1.0193(18) 0.6241(8) 0.1588(10) 0.071(4) Uani 1 1 d . . . . .
H24 H 1.0785 0.6563 0.1949 0.086 Uiso 1 1 calc R U . . .
C25 C 0.9981(15) 0.5452(6) 0.1764(8) 0.056(3) Uani 1 1 d . . . . .
H25 H 1.0490 0.5260 0.2230 0.067 Uiso 1 1 calc R U . . .
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'
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
O1 U1 O2 176.8(4) . .
O1 U1 O4 91.0(4) . .
O2 U1 O4 91.2(5) . .
O1 U1 O3 85.0(3) . .
O2 U1 O3 98.2(4) . .
O4 U1 O3 52.2(3) . .
O1 U1 O5 88.4(4) . 4_365
O2 U1 O5 90.4(4) . 4_365
O4 U1 O5 65.5(3) . 4_365
O3 U1 O5 117.2(3) . 4_365
O1 U1 O6 91.8(3) . 4_365
O2 U1 O6 85.1(4) . 4_365
O4 U1 O6 117.2(3) . 4_365
O3 U1 O6 168.8(3) . 4_365
O5 U1 O6 51.9(3) 4_365 4_365
O1 U1 N1 80.3(3) . .
O2 U1 N1 97.7(4) . .
O4 U1 N1 169.9(3) . .
O3 U1 N1 121.2(3) . .
O5 U1 N1 118.9(3) 4_365 .
O6 U1 N1 68.6(3) 4_365 .
O1 U1 N2 103.7(3) . .
O2 U1 N2 77.3(3) . .
O4 U1 N2 116.9(3) . .
O3 U1 N2 68.2(3) . .
O5 U1 N2 167.4(3) 4_365 .
O6 U1 N2 123.0(3) 4_365 .
N1 U1 N2 61.0(3) . .
C1 O3 U1 97.0(6) . .
C1 O4 U1 97.1(7) . .
C13 O5 U1 98.3(6) . 4_766
C13 O6 U1 102.1(7) . 4_766
C14 N1 C18 117.7(10) . .
C14 N1 U1 121.3(8) . .
C18 N1 U1 121.0(8) . .
C25 N2 C19 117.5(10) . .
C25 N2 U1 120.6(7) . .
C19 N2 U1 121.1(7) . .
O3 C1 O4 113.6(9) . .
O3 C1 C2 127.0(8) . .
O4 C1 C2 119.3(8) . .
C3 C2 C1 111.9(7) . .
C3 C2 H2A 109.2 . .
C1 C2 H2A 109.2 . .
C3 C2 H2B 109.2 . .
C1 C2 H2B 109.2 . .
H2A C2 H2B 107.9 . .
C2 C3 C4 103.6(15) . .
C2 C3 H3A 111.0 . .
C4 C3 H3A 111.0 . .
C2 C3 H3B 111.0 . .
C4 C3 H3B 111.0 . .
H3A C3 H3B 109.0 . .
C5 C4 C3 109.7(9) . .
C5 C4 H4A 109.7 . .
C3 C4 H4A 109.7 . .
C5 C4 H4B 109.7 . .
C3 C4 H4B 109.7 . .
H4A C4 H4B 108.2 . .
C4 C5 C6 110.8(10) . .
C4 C5 H5A 109.5 . .
C6 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
C6 C5 H5B 109.5 . .
H5A C5 H5B 108.1 . .
C5 C6 C7 113.1(7) . .
C5 C6 H6A 109.0 . .
C7 C6 H6A 109.0 . .
C5 C6 H6B 109.0 . .
C7 C6 H6B 109.0 . .
H6A C6 H6B 107.8 . .
C8A C7 C6 105.6(7) . .
C8B C7 C6 106.7(6) . .
C8A C7 H7A 131.8 . .
C6 C7 H7A 117.1 . .
C8A C7 H7B 95.4 . .
C6 C7 H7B 86.1 . .
H7A C7 H7B 108.3 . .
C8B C7 H7C 109.4 . .
C6 C7 H7C 125.9 . .
C8A C7 H7D 134.8 . .
C8B C7 H7D 111.8 . .
C6 C7 H7D 90.5 . .
H7C C7 H7D 111.1 . .
C9A C8A C7 106.5(9) . .
C9A C8A H8A 134.0 . .
C7 C8A H8A 118.2 . .
C9A C8A H8B 81.5 . .
C7 C8A H8B 88.6 . .
H8A C8A H8B 108.8 . .
C8A C9A C10 111.4(9) . .
C8A C9A H9A 125.8 . .
C10 C9A H9A 116.8 . .
C8A C9A H9B 79.2 . .
C10 C9A H9B 105.8 . .
H9A C9A H9B 108.7 . .
C9B C8B C7 110.5(6) . .
C9B C8B H8C 114.6 . .
C7 C8B H8C 110.3 . .
C9B C8B H8D 105.3 . .
C7 C8B H8D 105.6 . .
H8C C8B H8D 110.0 . .
C10 C9B C8B 108.2(7) . .
C10 C9B H9C 114.9 . .
C8B C9B H9C 113.8 . .
C10 C9B H9D 104.3 . .
C8B C9B H9D 107.4 . .
H9C C9B H9D 107.7 . .
C9B C10 C11 108.6(8) . .
C11 C10 C9A 112.0(9) . .
C11 C10 H10A 113.3 . .
C9A C10 H10A 109.6 . .
C11 C10 H10B 109.8 . .
C9A C10 H10B 103.5 . .
H10A C10 H10B 108.0 . .
C9B C10 H10C 112.5 . .
C11 C10 H10C 103.2 . .
C9B C10 H10D 111.0 . .
C11 C10 H10D 114.0 . .
H10C C10 H10D 107.3 . .
C12 C11 C10 108.0(7) . .
C12 C11 H11A 110.1 . .
C10 C11 H11A 110.1 . .
C12 C11 H11B 110.1 . .
C10 C11 H11B 110.1 . .
H11A C11 H11B 108.4 . .
C11 C12 C13 107.1(7) . .
C11 C12 H12A 110.3 . .
C13 C12 H12A 110.3 . .
C11 C12 H12B 110.3 . .
C13 C12 H12B 110.3 . .
H12A C12 H12B 108.5 . .
O6 C13 O5 107.6(8) . .
O6 C13 C12 133.8(9) . .
O5 C13 C12 118.5(9) . .
N1 C14 C15 124.9(12) . .
N1 C14 H14 117.5 . .
C15 C14 H14 117.5 . .
C16 C15 C14 118.1(14) . .
C16 C15 H15 121.0 . .
C14 C15 H15 121.0 . .
C15 C16 C17 121.0(13) . .
C15 C16 H16 119.5 . .
C17 C16 H16 119.5 . .
C16 C17 C18 116.7(13) . .
C16 C17 C22 126.0(14) . .
C18 C17 C22 117.3(15) . .
N1 C18 C19 118.8(9) . .
N1 C18 C17 121.4(12) . .
C19 C18 C17 119.8(12) . .
N2 C19 C20 123.6(12) . .
N2 C19 C18 117.4(10) . .
C20 C19 C18 118.9(11) . .
C21 C20 C19 120.9(15) . .
C21 C20 C23 123.2(14) . .
C19 C20 C23 115.8(13) . .
C22 C21 C20 120.6(14) . .
C22 C21 H21 119.7 . .
C20 C21 H21 119.7 . .
C21 C22 C17 122.2(14) . .
C21 C22 H22 118.9 . .
C17 C22 H22 118.9 . .
C24 C23 C20 118.0(13) . .
C24 C23 H23 121.0 . .
C20 C23 H23 121.0 . .
C23 C24 C25 121.5(15) . .
C23 C24 H24 119.3 . .
C25 C24 H24 119.3 . .
N2 C25 C24 123.4(13) . .
N2 C25 H25 118.3 . .
C24 C25 H25 118.3 . .
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(8) .
U1 O2 1.771(8) .
U1 O4 2.417(9) .
U1 O3 2.443(8) .
U1 O5 2.451(8) 4_365
U1 O6 2.458(9) 4_365
U1 N1 2.651(9) .
U1 N2 2.678(8) .
O3 C1 1.259(8) .
O4 C1 1.298(8) .
O5 C13 1.396(13) .
O5 U1 2.451(8) 4_766
O6 C13 1.265(14) .
O6 U1 2.458(9) 4_766
N1 C14 1.302(15) .
N1 C18 1.358(15) .
N2 C25 1.335(15) .
N2 C19 1.343(14) .
C1 C2 1.499(8) .
C2 C3 1.480(9) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.544(10) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C5 1.459(10) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.508(9) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 C7 1.544(5) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8A 1.514(10) .
C7 C8B 1.525(5) .
C7 H7A 0.9599 .
C7 H7B 0.9600 .
C7 H7C 0.9777 .
C7 H7D 0.9115 .
C8A C9A 1.480(10) .
C8A H8A 0.9601 .
C8A H8B 0.9600 .
C9A C10 1.500(10) .
C9A H9A 0.9600 .
C9A H9B 0.9600 .
C8B C9B 1.504(5) .
C8B H8C 0.9164 .
C8B H8D 0.9811 .
C9B C10 1.478(10) .
C9B H9C 0.9537 .
C9B H9D 0.9681 .
C10 C11 1.479(9) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 1.0150 .
C10 H10D 0.9676 .
C11 C12 1.478(9) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.506(9) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C14 C15 1.399(19) .
C14 H14 0.9500 .
C15 C16 1.34(2) .
C15 H15 0.9500 .
C16 C17 1.40(2) .
C16 H16 0.9500 .
C17 C18 1.439(15) .
C17 C22 1.45(2) .
C18 C19 1.430(17) .
C19 C20 1.427(16) .
C20 C21 1.39(2) .
C20 C23 1.50(2) .
C21 C22 1.35(3) .
C21 H21 0.9500 .
C22 H22 0.9500 .
C23 C24 1.31(2) .
C23 H23 0.9500 .
C24 C25 1.414(17) .
C24 H24 0.9500 .
C25 H25 0.9500 .
