#------------------------------------------------------------------------------
#$Date: 2022-11-21 12:17:21 +0200 (Mon, 21 Nov 2022) $
#$Revision: 279439 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/61/8106191.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_8106191
loop_
_publ_author_name
'Heard, Peter J.'
'Halcovitch, Nathan R.'
'Mun, Lee See'
'Tiekink, Edward R.T.'
_publ_section_title
;
 Crystal structure of bis(\m2-di-n-butyldithiocarbamato-\k3
 S,S′:S;κ3 S:S:S′)-hexacarbonyl-di-rhenium(I),
 C24H36N2O6Re2
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              485
_journal_page_last               487
_journal_paper_doi               10.1515/ncrs-2017-0370
_journal_volume                  233
_journal_year                    2018
_chemical_formula_moiety         'C24 H36 N2 O6 Re2 S4'
_chemical_formula_sum            'C24 H36 N2 O6 Re2 S4'
_chemical_formula_weight         949.19
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                72.540(2)
_cell_angle_beta                 73.074(2)
_cell_angle_gamma                85.369(2)
_cell_formula_units_Z            2
_cell_length_a                   10.3013(2)
_cell_length_b                   11.3471(2)
_cell_length_c                   14.5967(3)
_cell_measurement_reflns_used    16968
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.5420
_cell_measurement_theta_min      2.8990
_cell_volume                     1557.05(6)
_computing_cell_refinement       'CrysAlisPro [1]'
_computing_data_collection       'CrysAlisPro [1]'
_computing_data_reduction        'CrysAlisPro [1]'
_computing_molecular_graphics    'ORTEP-3 for Windows [4]'
_computing_publication_material  'SHELXL2014/7 [3]'
_computing_structure_refinement  'SHELXL2014/7 [3]'
_computing_structure_solution    'SHELXS-97 [2]'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Mo at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.886
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30121
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.661
_diffrn_reflns_theta_min         2.600
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.074
_exptl_absorpt_correction_T_max  0.740
_exptl_absorpt_correction_T_min  0.605
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'CrysAlisPro [1]'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.025
_exptl_crystal_description       cube
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.079
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.565
_refine_diff_density_min         -1.060
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         7111
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0214
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0157P)²+5.3157P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0449
_refine_ls_wR_factor_ref         0.0466
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6456
_reflns_number_total             7111
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2017-0370_suppl.cif
_cod_data_source_block           shelx
_cod_database_code               8106191
_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.
;
_shelx_estimated_absorpt_t_min   0.568
_shelx_estimated_absorpt_t_max   0.643
loop_
_space_group_symop_operation_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_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
Re1 Re 0.40511(2) 0.27796(2) 0.19086(2) 0.01285(4) Uani 1 1 d . . . . .
Re2 Re 0.39780(2) 0.24905(2) 0.45674(2) 0.01121(4) Uani 1 1 d . . . . .
S1 S 0.48696(9) 0.49522(8) 0.14289(6) 0.01645(17) Uani 1 1 d . . . . .
S2 S 0.28273(8) 0.37480(8) 0.32572(6) 0.01362(16) Uani 1 1 d . . . . .
S3 S 0.59125(9) 0.39904(8) 0.38438(6) 0.01580(17) Uani 1 1 d . . . . .
S4 S 0.55783(8) 0.19842(8) 0.30727(6) 0.01288(16) Uani 1 1 d . . . . .
O1 O 0.2678(3) 0.0216(3) 0.2747(2) 0.0311(7) Uani 1 1 d . . . . .
O2 O 0.6050(3) 0.1905(3) 0.02274(19) 0.0258(6) Uani 1 1 d . . . . .
O3 O 0.1977(3) 0.3460(3) 0.0705(2) 0.0265(6) Uani 1 1 d . . . . .
O4 O 0.1866(3) 0.0414(3) 0.5203(2) 0.0265(6) Uani 1 1 d . . . . .
O5 O 0.5463(3) 0.0839(2) 0.60121(19) 0.0242(6) Uani 1 1 d . . . . .
O6 O 0.2157(3) 0.3495(2) 0.62371(18) 0.0203(5) Uani 1 1 d . . . . .
N1 N 0.3637(3) 0.6121(3) 0.2807(2) 0.0149(6) Uani 1 1 d . . . . .
N2 N 0.7855(3) 0.3384(3) 0.2362(2) 0.0138(6) Uani 1 1 d . . . . .
C1 C 0.3792(3) 0.5105(3) 0.2529(2) 0.0142(7) Uani 1 1 d . . . . .
C2 C 0.4341(4) 0.7281(3) 0.2146(3) 0.0180(7) Uani 1 1 d . . . . .
H2A H 0.3755 0.7991 0.2253 0.022 Uiso 1 1 calc R U . . .
H2B H 0.4513 0.7296 0.1439 0.022 Uiso 1 1 calc R U . . .
C3 C 0.5676(4) 0.7403(3) 0.2353(3) 0.0201(8) Uani 1 1 d . . . . .
H3A H 0.6290 0.6735 0.2184 0.024 Uiso 1 1 calc R U . . .
H3B H 0.5509 0.7299 0.3076 0.024 Uiso 1 1 calc R U . . .
C4 C 0.6373(4) 0.8657(4) 0.1751(3) 0.0244(8) Uani 1 1 d . . . . .
H4A H 0.5752 0.9322 0.1919 0.029 Uiso 1 1 calc R U . . .
H4B H 0.7196 0.8711 0.1957 0.029 Uiso 1 1 calc R U . . .
C5 C 0.6775(4) 0.8877(4) 0.0623(3) 0.0284(9) Uani 1 1 d . . . . .
H5A H 0.7293 0.8169 0.0457 0.043 Uiso 1 1 calc R U . . .
H5B H 0.7335 0.9627 0.0292 0.043 Uiso 1 1 calc R U . . .
H5C H 0.5957 0.8977 0.0395 0.043 Uiso 1 1 calc R U . . .
C6 C 0.2783(4) 0.6156(3) 0.3802(3) 0.0177(7) Uani 1 1 d . . . . .
H6A H 0.3219 0.6702 0.4044 0.021 Uiso 1 1 calc R U . . .
H6B H 0.2727 0.5315 0.4274 0.021 Uiso 1 1 calc R U . . .
C7 C 0.1358(4) 0.6614(4) 0.3803(3) 0.0213(8) Uani 1 1 d . . . . .
H7A H 0.0900 0.6048 0.3593 0.026 Uiso 1 1 calc R U . . .
H7B H 0.1408 0.7442 0.3314 0.026 Uiso 1 1 calc R U . . .
C8 C 0.0520(4) 0.6689(4) 0.4840(3) 0.0251(8) Uani 1 1 d . . . . .
H8A H -0.0444 0.6805 0.4846 0.030 Uiso 1 1 calc R U . . .
H8B H 0.0591 0.5891 0.5340 0.030 Uiso 1 1 calc R U . . .
C9 C 0.0947(4) 0.7720(4) 0.5159(3) 0.0291(9) Uani 1 1 d . . . . .
H9A H 0.1858 0.7554 0.5247 0.044 Uiso 1 1 calc R U . . .
H9B H 0.0305 0.7764 0.5792 0.044 Uiso 1 1 calc R U . . .
H9C H 0.0953 0.8508 0.4642 0.044 Uiso 1 1 calc R U . . .
C10 C 0.6625(4) 0.3201(3) 0.2991(2) 0.0157(7) Uani 1 1 d . . . . .
C11 C 0.8397(4) 0.2618(3) 0.1682(3) 0.0171(7) Uani 1 1 d . . . . .
H11A H 0.9088 0.3102 0.1086 0.021 Uiso 1 1 calc R U . . .
H11B H 0.7653 0.2413 0.1452 0.021 Uiso 1 1 calc R U . . .
C12 C 0.9036(4) 0.1423(4) 0.2168(3) 0.0230(8) Uani 1 1 d . . . . .
H12A H 0.8350 0.0929 0.2761 0.028 Uiso 1 1 calc R U . . .
H12B H 0.9788 0.1619 0.2394 0.028 Uiso 1 1 calc R U . . .
C13 C 0.9577(4) 0.0672(4) 0.1425(3) 0.0296(9) Uani 1 1 d . . . . .
H13A H 0.8835 0.0538 0.1162 0.036 Uiso 1 1 calc R U . . .
H13B H 1.0301 0.1154 0.0854 0.036 Uiso 1 1 calc R U . . .
C14 C 1.0137(5) -0.0562(4) 0.1881(4) 0.0402(12) Uani 1 1 d . . . . .
H14A H 1.0891 -0.0436 0.2125 0.060 Uiso 1 1 calc R U . . .
H14B H 1.0463 -0.1003 0.1374 0.060 Uiso 1 1 calc R U . . .
H14C H 0.9422 -0.1050 0.2440 0.060 Uiso 1 1 calc R U . . .
C15 C 0.8773(4) 0.4344(3) 0.2320(3) 0.0190(8) Uani 1 1 d . . . . .
H15A H 0.9681 0.3986 0.2324 0.023 Uiso 1 1 calc R U . . .
H15B H 0.8419 0.4640 0.2919 0.023 Uiso 1 1 calc R U . . .
C16 C 0.8899(4) 0.5430(3) 0.1379(3) 0.0203(8) Uani 1 1 d . . . . .
H16A H 0.9337 0.5144 0.0784 0.024 Uiso 1 1 calc R U . . .
H16B H 0.7979 0.5723 0.1341 0.024 Uiso 1 1 calc R U . . .
C17 C 0.9720(4) 0.6503(4) 0.1355(3) 0.0239(8) Uani 1 1 d . . . . .
H17A H 0.9651 0.7219 0.0783 0.029 Uiso 1 1 calc R U . . .
H17B H 0.9319 0.6745 0.1976 0.029 Uiso 1 1 calc R U . . .
C18 C 1.1196(4) 0.6209(4) 0.1263(3) 0.0282(9) Uani 1 1 d . . . . .
H18A H 1.1279 0.5554 0.1858 0.042 Uiso 1 1 calc R U . . .
H18B H 1.1677 0.6950 0.1204 0.042 Uiso 1 1 calc R U . . .
H18C H 1.1593 0.5931 0.0667 0.042 Uiso 1 1 calc R U . . .
C19 C 0.3210(4) 0.1160(4) 0.2455(3) 0.0206(8) Uani 1 1 d . . . . .
C20 C 0.5285(4) 0.2235(3) 0.0854(3) 0.0193(8) Uani 1 1 d . . . . .
C21 C 0.2773(4) 0.3225(3) 0.1153(3) 0.0195(8) Uani 1 1 d . . . . .
C22 C 0.2655(4) 0.1196(3) 0.4947(3) 0.0179(7) Uani 1 1 d . . . . .
C23 C 0.4894(4) 0.1455(3) 0.5475(2) 0.0152(7) Uani 1 1 d . . . . .
C24 C 0.2852(3) 0.3126(3) 0.5615(2) 0.0143(7) 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'
Re Re -1.0185 7.2310 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-12 -4 3 0.0333
12 4 -3 0.0333
-6 -8 -20 0.0298
6 8 20 0.0298
-3 14 -2 0.0315
3 -14 2 0.0315
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
C21 Re1 C20 90.30(15) . .
C21 Re1 C19 86.98(15) . .
C20 Re1 C19 89.30(16) . .
C21 Re1 S1 92.95(11) . .
C20 Re1 S1 99.74(11) . .
C19 Re1 S1 170.96(11) . .
C21 Re1 S2 96.48(11) . .
C20 Re1 S2 168.60(11) . .
C19 Re1 S2 100.18(11) . .
S1 Re1 S2 70.84(3) . .
C21 Re1 S4 173.33(11) . .
C20 Re1 S4 92.36(11) . .
C19 Re1 S4 86.94(11) . .
S1 Re1 S4 92.63(3) . .
S2 Re1 S4 81.91(3) . .
C23 Re2 C22 89.41(15) . .
C23 Re2 C24 90.46(14) . .
C22 Re2 C24 88.78(14) . .
C23 Re2 S3 90.60(11) . .
C22 Re2 S3 169.84(10) . .
C24 Re2 S3 101.38(10) . .
C23 Re2 S4 93.38(10) . .
C22 Re2 S4 98.85(10) . .
C24 Re2 S4 171.48(10) . .
S3 Re2 S4 71.00(3) . .
C23 Re2 S2 174.95(10) . .
C22 Re2 S2 88.93(11) . .
C24 Re2 S2 94.27(10) . .
S3 Re2 S2 90.19(3) . .
S4 Re2 S2 82.16(3) . .
C1 S1 Re1 89.04(12) . .
C1 S2 Re1 87.37(12) . .
C1 S2 Re2 109.31(11) . .
Re1 S2 Re2 96.44(3) . .
C10 S3 Re2 88.81(12) . .
C10 S4 Re2 86.83(12) . .
C10 S4 Re1 110.02(12) . .
Re2 S4 Re1 96.00(3) . .
C1 N1 C2 121.6(3) . .
C1 N1 C6 122.1(3) . .
C2 N1 C6 116.3(3) . .
C10 N2 C11 121.7(3) . .
C10 N2 C15 121.9(3) . .
C11 N2 C15 116.4(3) . .
N1 C1 S1 125.0(3) . .
N1 C1 S2 122.3(3) . .
S1 C1 S2 112.7(2) . .
N1 C2 C3 110.9(3) . .
N1 C2 H2A 109.5 . .
C3 C2 H2A 109.5 . .
N1 C2 H2B 109.5 . .
C3 C2 H2B 109.5 . .
H2A C2 H2B 108.0 . .
C2 C3 C4 112.4(3) . .
C2 C3 H3A 109.1 . .
C4 C3 H3A 109.1 . .
C2 C3 H3B 109.1 . .
C4 C3 H3B 109.1 . .
H3A C3 H3B 107.9 . .
C5 C4 C3 113.7(3) . .
C5 C4 H4A 108.8 . .
C3 C4 H4A 108.8 . .
C5 C4 H4B 108.8 . .
C3 C4 H4B 108.8 . .
H4A C4 H4B 107.7 . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
N1 C6 C7 113.2(3) . .
N1 C6 H6A 108.9 . .
C7 C6 H6A 108.9 . .
N1 C6 H6B 108.9 . .
C7 C6 H6B 108.9 . .
H6A C6 H6B 107.8 . .
C6 C7 C8 111.6(3) . .
C6 C7 H7A 109.3 . .
C8 C7 H7A 109.3 . .
C6 C7 H7B 109.3 . .
C8 C7 H7B 109.3 . .
H7A C7 H7B 108.0 . .
C9 C8 C7 114.5(3) . .
C9 C8 H8A 108.6 . .
C7 C8 H8A 108.6 . .
C9 C8 H8B 108.6 . .
C7 C8 H8B 108.6 . .
H8A C8 H8B 107.6 . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
N2 C10 S3 125.9(3) . .
N2 C10 S4 120.8(3) . .
S3 C10 S4 113.13(19) . .
N2 C11 C12 113.0(3) . .
N2 C11 H11A 109.0 . .
C12 C11 H11A 109.0 . .
N2 C11 H11B 109.0 . .
C12 C11 H11B 109.0 . .
H11A C11 H11B 107.8 . .
C11 C12 C13 110.4(3) . .
C11 C12 H12A 109.6 . .
C13 C12 H12A 109.6 . .
C11 C12 H12B 109.6 . .
C13 C12 H12B 109.6 . .
H12A C12 H12B 108.1 . .
C14 C13 C12 113.0(4) . .
C14 C13 H13A 109.0 . .
C12 C13 H13A 109.0 . .
C14 C13 H13B 109.0 . .
C12 C13 H13B 109.0 . .
H13A C13 H13B 107.8 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N2 C15 C16 110.9(3) . .
N2 C15 H15A 109.5 . .
C16 C15 H15A 109.5 . .
N2 C15 H15B 109.5 . .
C16 C15 H15B 109.5 . .
H15A C15 H15B 108.1 . .
C17 C16 C15 112.7(3) . .
C17 C16 H16A 109.0 . .
C15 C16 H16A 109.0 . .
C17 C16 H16B 109.0 . .
C15 C16 H16B 109.0 . .
H16A C16 H16B 107.8 . .
C18 C17 C16 113.6(3) . .
C18 C17 H17A 108.9 . .
C16 C17 H17A 108.9 . .
C18 C17 H17B 108.9 . .
C16 C17 H17B 108.9 . .
H17A C17 H17B 107.7 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
O1 C19 Re1 176.8(3) . .
O2 C20 Re1 178.6(3) . .
O3 C21 Re1 177.9(3) . .
O4 C22 Re2 177.9(3) . .
O5 C23 Re2 179.0(3) . .
O6 C24 Re2 178.5(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Re1 C21 1.900(4) .
Re1 C20 1.916(4) .
Re1 C19 1.934(4) .
Re1 S1 2.4970(9) .
Re1 S2 2.5102(8) .
Re1 S4 2.5659(8) .
Re2 C23 1.909(4) .
Re2 C22 1.928(4) .
Re2 C24 1.923(3) .
Re2 S3 2.4953(9) .
Re2 S4 2.5125(8) .
Re2 S2 2.5511(8) .
S1 C1 1.714(3) .
S2 C1 1.771(4) .
S3 C10 1.709(4) .
S4 C10 1.775(4) .
O1 C19 1.146(5) .
O2 C20 1.156(4) .
O3 C21 1.159(5) .
O4 C22 1.153(4) .
O5 C23 1.148(4) .
O6 C24 1.146(4) .
N1 C1 1.316(5) .
N1 C2 1.475(4) .
N1 C6 1.473(4) .
N2 C10 1.320(4) .
N2 C11 1.472(4) .
N2 C15 1.476(4) .
C2 C3 1.517(5) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.536(5) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C5 1.523(5) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 C7 1.517(5) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.532(5) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.519(6) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C11 C12 1.525(5) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.529(6) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.507(6) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C16 1.526(5) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.524(5) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.506(6) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
