#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/73/2207335.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2207335
loop_
_publ_author_name
'Jones, William D.'
'Garcia, Juventino'
'Torrens, Hugo'
_publ_section_title
Bis[μ-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzenethiolato]bis[(η⁴-3,5-cyclooctadiene)rhodium(I)]
_journal_coeditor_code           SG6034
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2204
_journal_page_last               m2206
_journal_paper_doi               10.1107/S1600536805031235
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Rh2 (C7 F7 S)2 (C8 H12)2]'
_chemical_formula_moiety         'C30 H24 F14 Rh2 S2'
_chemical_formula_sum            'C30 H24 F14 Rh2 S2'
_chemical_formula_weight         920.43
_chemical_name_common            'rhodium cod thiolate dimer'
_chemical_name_systematic
;
Bis[μ-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzenethiolato]bis[(η⁴-3,5-
cyclooctadiene)rhodium(I)]
;
_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     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 110.5470(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5718(6)
_cell_length_b                   19.5538(10)
_cell_length_c                   13.3217(7)
_cell_measurement_reflns_used    4620
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      46.50
_cell_measurement_theta_min      5.29
_cell_volume                     3066.5(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0172
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13638
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        0.95
_diffrn_standards_interval_count 100
_diffrn_standards_number         318
_exptl_absorpt_coefficient_mu    1.321
_exptl_absorpt_correction_T_max  0.691
_exptl_absorpt_correction_T_min  0.613
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Blessing, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.994
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.369
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         4402
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0220
_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)+(0.0245P)²+3.0986P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0505
_refine_ls_wR_factor_ref         0.0519
_reflns_number_gt                3998
_reflns_number_total             4402
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sg6034.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2207335
_cod_database_fobs_code          2207335
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Rh1 0.299170(19) 0.063465(11) 0.619365(18) 0.02570(8) Uani d . 1 Rh
Rh2 0.492581(19) 0.155319(12) 0.727738(19) 0.02720(8) Uani d . 1 Rh
S1 0.37572(6) 0.15247(4) 0.54169(6) 0.02695(17) Uani d . 1 S
S2 0.32286(6) 0.13912(4) 0.76730(6) 0.02850(17) Uani d . 1 S
F1 -0.00623(17) 0.41026(11) 0.37866(19) 0.0661(6) Uani d . 1 F
F2 0.10615(18) 0.45205(10) 0.52583(17) 0.0588(6) Uani d . 1 F
F3 0.14734(18) 0.45926(10) 0.38458(18) 0.0588(6) Uani d . 1 F
F4 0.11881(14) 0.16866(9) 0.46015(14) 0.0370(4) Uani d . 1 F
F5 -0.00023(14) 0.28158(10) 0.41338(15) 0.0442(5) Uani d . 1 F
F6 0.33969(15) 0.41114(8) 0.52715(15) 0.0421(5) Uani d . 1 F
F7 0.45852(13) 0.29763(8) 0.57411(14) 0.0371(4) Uani d . 1 F
F8 -0.0877(2) 0.35743(13) 0.7383(2) 0.0826(8) Uani d . 1 F
F9 0.0283(2) 0.43276(12) 0.7277(2) 0.0768(8) Uani d . 1 F
F10 -0.0777(2) 0.38418(13) 0.58649(17) 0.0738(7) Uani d . 1 F
F11 0.06951(15) 0.13386(9) 0.67580(16) 0.0452(5) Uani d . 1 F
F12 -0.07679(15) 0.23532(11) 0.64595(16) 0.0518(5) Uani d . 1 F
F13 0.22897(16) 0.39312(9) 0.75109(15) 0.0467(5) Uani d . 1 F
F14 0.37305(14) 0.29210(9) 0.78140(14) 0.0378(4) Uani d . 1 F
C1 0.2573(3) 0.00369(16) 0.4766(3) 0.0361(8) Uani d . 1 C
H1A 0.2509 0.0310 0.4113 0.043 Uiso calc R 1 H
C2 0.3683(3) -0.01024(15) 0.5413(3) 0.0378(8) Uani d . 1 C
H2A 0.4263 0.0089 0.5135 0.045 Uiso calc R 1 H
C3 0.4060(3) -0.07504(18) 0.6064(3) 0.0537(10) Uani d . 1 C
H3A 0.4843 -0.0863 0.6108 0.064 Uiso calc R 1 H
H3B 0.3559 -0.1132 0.5690 0.064 Uiso calc R 1 H
C4 0.4033(3) -0.06880(18) 0.7191(3) 0.0558(10) Uani d . 1 C
H4A 0.3883 -0.1145 0.7432 0.067 Uiso calc R 1 H
H4B 0.4791 -0.0539 0.7678 0.067 Uiso calc R 1 H
C5 0.3156(3) -0.01958(16) 0.7291(3) 0.0421(8) Uani d . 1 C
H5A 0.3276 -0.0051 0.8043 0.051 Uiso calc R 1 H
C6 0.2029(3) -0.01634(16) 0.6597(3) 0.0400(8) Uani d . 1 C
H6A 0.1491 0.0007 0.6943 0.048 Uiso calc R 1 H
C7 0.1498(3) -0.06637(18) 0.5688(3) 0.0512(9) Uani d . 1 C
H7A 0.0692 -0.0735 0.5605 0.061 Uiso calc R 1 H
H7B 0.1892 -0.1109 0.5875 0.061 Uiso calc R 1 H
C8 0.1562(3) -0.04175(19) 0.4627(3) 0.0523(10) Uani d . 1 C
H8A 0.1602 -0.0819 0.4190 0.063 Uiso calc R 1 H
H8B 0.0859 -0.0163 0.4231 0.063 Uiso calc R 1 H
C9 0.5891(3) 0.11520(19) 0.8827(3) 0.0468(9) Uani d . 1 C
H9A 0.5425 0.0944 0.9222 0.056 Uiso calc R 1 H
C10 0.5940(3) 0.18646(19) 0.8861(3) 0.0457(9) Uani d . 1 C
H10A 0.5498 0.2078 0.9273 0.055 Uiso calc R 1 H
C11 0.6929(3) 0.2285(2) 0.8838(4) 0.0673(12) Uani d . 1 C
H11A 0.6731 0.2774 0.8854 0.081 Uiso calc R 1 H
H11B 0.7582 0.2190 0.9501 0.081 Uiso calc R 1 H
C12 0.7294(3) 0.2176(3) 0.7919(4) 0.0761(14) Uani d . 1 C
H12A 0.7995 0.1896 0.8158 0.091 Uiso calc R 1 H
H12B 0.7488 0.2625 0.7686 0.091 Uiso calc R 1 H
C13 0.6438(3) 0.18309(18) 0.6972(3) 0.0430(8) Uani d . 1 C
H13A 0.6293 0.2073 0.6275 0.052 Uiso calc R 1 H
C14 0.6295(3) 0.11306(18) 0.6878(3) 0.0462(9) Uani d . 1 C
H14A 0.6058 0.0965 0.6121 0.055 Uiso calc R 1 H
C15 0.6912(4) 0.0605(2) 0.7677(5) 0.0835(15) Uani d . 1 C
H15A 0.7719 0.0606 0.7736 0.100 Uiso calc R 1 H
H15B 0.6594 0.0150 0.7406 0.100 Uiso calc R 1 H
C16 0.6857(3) 0.0703(2) 0.8769(4) 0.0709(14) Uani d . 1 C
H16A 0.7584 0.0905 0.9236 0.085 Uiso calc R 1 H
H16B 0.6788 0.0248 0.9066 0.085 Uiso calc R 1 H
C17 0.2939(2) 0.22784(14) 0.5190(2) 0.0239(6) Uani d . 1 C
C18 0.1760(2) 0.22820(15) 0.4769(2) 0.0269(7) Uani d . 1 C
C19 0.1132(2) 0.28763(15) 0.4516(2) 0.0284(7) Uani d . 1 C
C20 0.1652(2) 0.35138(15) 0.4654(2) 0.0286(7) Uani d . 1 C
C21 0.2835(2) 0.35146(14) 0.5091(2) 0.0286(7) Uani d . 1 C
C22 0.3446(2) 0.29238(15) 0.5337(2) 0.0263(7) Uani d . 1 C
C23 0.1021(3) 0.41792(17) 0.4378(3) 0.0398(8) Uani d . 1 C
C24 0.2273(2) 0.20863(15) 0.7311(2) 0.0257(6) Uani d . 1 C
C25 0.1108(3) 0.19783(16) 0.6954(2) 0.0316(7) Uani d . 1 C
C26 0.0346(3) 0.25040(17) 0.6804(2) 0.0355(7) Uani d . 1 C
C27 0.0700(3) 0.31784(17) 0.7009(2) 0.0346(7) Uani d . 1 C
C28 0.1858(3) 0.32930(15) 0.7332(2) 0.0330(7) Uani d . 1 C
C29 0.2616(2) 0.27650(15) 0.7485(2) 0.0286(7) Uani d . 1 C
C30 -0.0169(3) 0.3733(2) 0.6880(3) 0.0477(9) Uani d . 1 C
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'
F F 0.0171 0.0103 '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'
Rh Rh -1.1178 0.9187 '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_publ_flag
C2 Rh1 C1 37.90(12) yes
C2 Rh1 C5 82.10(13) ?
C1 Rh1 C5 97.32(13) ?
C2 Rh1 C6 89.58(13) ?
C1 Rh1 C6 80.85(12) ?
C5 Rh1 C6 37.86(12) yes
C2 Rh1 S1 89.21(9) ?
C1 Rh1 S1 91.37(9) yes
C5 Rh1 S1 152.61(10) ?
C6 Rh1 S1 168.74(9) ?
C2 Rh1 S2 149.71(9) yes
C1 Rh1 S2 172.16(9) ?
C5 Rh1 S2 87.26(9) ?
C6 Rh1 S2 99.23(9) ?
S1 Rh1 S2 87.36(3) yes
C2 Rh1 Rh2 104.04(9) ?
C1 Rh1 Rh2 132.11(9) ?
C5 Rh1 Rh2 105.11(9) ?
C6 Rh1 Rh2 139.02(9) ?
S1 Rh1 Rh2 51.919(19) ?
S2 Rh1 Rh2 51.745(19) ?
C10 Rh2 C14 95.84(14) ?
C10 Rh2 C9 38.06(13) yes
C14 Rh2 C9 82.24(14) ?
C10 Rh2 C13 81.58(14) ?
C14 Rh2 C13 37.58(13) yes
C9 Rh2 C13 92.04(14) ?
C10 Rh2 S2 95.16(10) yes
C14 Rh2 S2 149.55(10) ?
C9 Rh2 S2 89.23(10) yes
C13 Rh2 S2 172.83(10) ?
C10 Rh2 S1 164.74(10) ?
C14 Rh2 S1 89.35(10) ?
C9 Rh2 S1 157.20(10) ?
C13 Rh2 S1 94.12(10) ?
S2 Rh2 S1 87.38(3) yes
C10 Rh2 Rh1 139.35(10) ?
C14 Rh2 Rh1 103.86(10) ?
C9 Rh2 Rh1 109.78(10) ?
C13 Rh2 Rh1 133.70(10) ?
S2 Rh2 Rh1 51.928(19) ?
S1 Rh2 Rh1 51.771(18) ?
C17 S1 Rh1 112.54(10) yes
C17 S1 Rh2 105.47(9) yes
Rh1 S1 Rh2 76.31(2) yes
C24 S2 Rh2 114.32(10) yes
C24 S2 Rh1 111.95(9) yes
Rh2 S2 Rh1 76.33(2) ?
C2 C1 C8 125.6(3) ?
C2 C1 Rh1 70.96(18) ?
C8 C1 Rh1 111.5(2) ?
C2 C1 H1A 113.7 ?
C8 C1 H1A 113.7 ?
Rh1 C1 H1A 113.7 ?
C1 C2 C3 124.4(3) ?
C1 C2 Rh1 71.14(17) ?
C3 C2 Rh1 112.7(2) ?
C1 C2 H2A 113.7 ?
C3 C2 H2A 113.7 ?
Rh1 C2 H2A 113.7 ?
C2 C3 C4 112.8(3) ?
C2 C3 H3A 109.0 ?
C4 C3 H3A 109.0 ?
C2 C3 H3B 109.0 ?
C4 C3 H3B 109.0 ?
H3A C3 H3B 107.8 ?
C5 C4 C3 114.2(3) ?
C5 C4 H4A 108.7 ?
C3 C4 H4A 108.7 ?
C5 C4 H4B 108.7 ?
C3 C4 H4B 108.7 ?
H4A C4 H4B 107.6 ?
C6 C5 C4 125.1(3) ?
C6 C5 Rh1 71.42(18) ?
C4 C5 Rh1 108.8(2) ?
C6 C5 H5A 114.4 ?
C4 C5 H5A 114.4 ?
Rh1 C5 H5A 114.4 ?
C5 C6 C7 124.0(3) ?
C5 C6 Rh1 70.72(18) ?
C7 C6 Rh1 113.4(2) ?
C5 C6 H6A 113.8 ?
C7 C6 H6A 113.8 ?
Rh1 C6 H6A 113.8 ?
C6 C7 C8 112.7(3) ?
C6 C7 H7A 109.1 ?
C8 C7 H7A 109.1 ?
C6 C7 H7B 109.1 ?
C8 C7 H7B 109.1 ?
H7A C7 H7B 107.8 ?
C1 C8 C7 112.9(3) ?
C1 C8 H8A 109.0 ?
C7 C8 H8A 109.0 ?
C1 C8 H8B 109.0 ?
C7 C8 H8B 109.0 ?
H8A C8 H8B 107.8 ?
C10 C9 C16 123.4(3) ?
C10 C9 Rh2 70.65(18) ?
C16 C9 Rh2 110.7(3) ?
C10 C9 H9A 114.6 ?
C16 C9 H9A 114.6 ?
Rh2 C9 H9A 114.6 ?
C9 C10 C11 125.1(3) ?
C9 C10 Rh2 71.30(19) ?
C11 C10 Rh2 110.4(3) ?
C9 C10 H10A 114.0 ?
C11 C10 H10A 114.0 ?
Rh2 C10 H10A 114.0 ?
C12 C11 C10 116.2(3) ?
C12 C11 H11A 108.2 ?
C10 C11 H11A 108.2 ?
C12 C11 H11B 108.2 ?
C10 C11 H11B 108.2 ?
H11A C11 H11B 107.4 ?
C11 C12 C13 115.2(3) ?
C11 C12 H12A 108.5 ?
C13 C12 H12A 108.5 ?
C11 C12 H12B 108.5 ?
C13 C12 H12B 108.5 ?
H12A C12 H12B 107.5 ?
C14 C13 C12 123.6(4) ?
C14 C13 Rh2 70.80(19) ?
C12 C13 Rh2 112.0(3) ?
C14 C13 H13A 114.2 ?
C12 C13 H13A 114.2 ?
Rh2 C13 H13A 114.2 ?
C13 C14 C15 127.0(4) ?
C13 C14 Rh2 71.62(19) ?
C15 C14 Rh2 110.6(3) ?
C13 C14 H14A 113.2 ?
C15 C14 H14A 113.2 ?
Rh2 C14 H14A 113.2 ?
C14 C15 C16 114.7(4) ?
C14 C15 H15A 108.6 ?
C16 C15 H15A 108.6 ?
C14 C15 H15B 108.6 ?
C16 C15 H15B 108.6 ?
H15A C15 H15B 107.6 ?
C15 C16 C9 115.7(3) ?
C15 C16 H16A 108.4 ?
C9 C16 H16A 108.4 ?
C15 C16 H16B 108.4 ?
C9 C16 H16B 108.4 ?
H16A C16 H16B 107.4 ?
C18 C17 C22 115.0(2) ?
C18 C17 S1 123.3(2) ?
C22 C17 S1 121.4(2) ?
F4 C18 C19 117.5(2) ?
F4 C18 C17 119.7(3) ?
C19 C18 C17 122.8(3) ?
F5 C19 C18 117.4(3) ?
F5 C19 C20 121.2(3) ?
C18 C19 C20 121.4(3) ?
C19 C20 C21 116.1(3) ?
C19 C20 C23 124.2(3) ?
C21 C20 C23 119.7(3) ?
F6 C21 C22 118.5(3) ?
F6 C21 C20 119.6(3) ?
C22 C21 C20 121.9(3) ?
F7 C22 C21 117.6(2) ?
F7 C22 C17 119.6(2) ?
C21 C22 C17 122.8(3) ?
F1 C23 F3 107.2(3) ?
F1 C23 F2 107.1(3) ?
F3 C23 F2 105.9(3) ?
F1 C23 C20 113.2(3) ?
F3 C23 C20 111.7(3) ?
F2 C23 C20 111.4(3) ?
C25 C24 C29 115.5(3) ?
C25 C24 S2 120.8(2) ?
C29 C24 S2 123.2(2) ?
F11 C25 C26 117.8(3) ?
F11 C25 C24 119.8(3) ?
C26 C25 C24 122.4(3) ?
F12 C26 C25 118.5(3) ?
F12 C26 C27 119.9(3) ?
C25 C26 C27 121.6(3) ?
C28 C27 C26 116.4(3) ?
C28 C27 C30 124.1(3) ?
C26 C27 C30 119.5(3) ?
F13 C28 C29 117.1(3) ?
F13 C28 C27 121.3(3) ?
C29 C28 C27 121.6(3) ?
F14 C29 C28 117.8(3) ?
F14 C29 C24 119.8(3) ?
C28 C29 C24 122.4(3) ?
F10 C30 F9 106.3(3) ?
F10 C30 F8 107.9(3) ?
F9 C30 F8 106.0(3) ?
F10 C30 C27 111.7(3) ?
F9 C30 C27 113.3(3) ?
F8 C30 C27 111.3(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Rh1 C2 2.132(3) y
Rh1 C1 2.135(3) y
Rh1 C5 2.146(3) y
Rh1 C6 2.155(3) y
Rh1 S1 2.3927(8) y
Rh1 S2 2.3977(8) y
Rh1 Rh2 2.9595(3) ?
Rh2 C10 2.135(3) y
Rh2 C14 2.138(3) y
Rh2 C9 2.143(3) y
Rh2 C13 2.149(3) y
Rh2 S2 2.3917(8) y
Rh2 S1 2.3976(8) y
S1 C17 1.762(3) y
S2 C24 1.765(3) y
F1 C23 1.321(4) ?
F2 C23 1.334(4) ?
F3 C23 1.328(4) ?
F4 C18 1.345(3) ?
F5 C19 1.341(3) ?
F6 C21 1.342(3) ?
F7 C22 1.345(3) ?
F8 C30 1.324(4) ?
F9 C30 1.321(4) ?
F10 C30 1.317(4) ?
F11 C25 1.344(3) ?
F12 C26 1.344(3) ?
F13 C28 1.348(3) ?
F14 C29 1.348(3) ?
C1 C2 1.386(4) ?
C1 C8 1.507(4) ?
C1 H1A 1.0000 ?
C2 C3 1.514(5) ?
C2 H2A 1.0000 ?
C3 C4 1.519(5) ?
C3 H3A 0.9900 ?
C3 H3B 0.9900 ?
C4 C5 1.504(5) ?
C4 H4A 0.9900 ?
C4 H4B 0.9900 ?
C5 C6 1.396(5) ?
C5 H5A 1.0000 ?
C6 C7 1.517(5) ?
C6 H6A 1.0000 ?
C7 C8 1.523(5) ?
C7 H7A 0.9900 ?
C7 H7B 0.9900 ?
C8 H8A 0.9900 ?
C8 H8B 0.9900 ?
C9 C10 1.395(5) ?
C9 C16 1.523(5) ?
C9 H9A 1.0000 ?
C10 C11 1.499(5) ?
C10 H10A 1.0000 ?
C11 C12 1.466(6) ?
C11 H11A 0.9900 ?
C11 H11B 0.9900 ?
C12 C13 1.501(5) ?
C12 H12A 0.9900 ?
C12 H12B 0.9900 ?
C13 C14 1.381(5) ?
C13 H13A 1.0000 ?
C14 C15 1.486(6) ?
C14 H14A 1.0000 ?
C15 C16 1.493(6) ?
C15 H15A 0.9900 ?
C15 H15B 0.9900 ?
C16 H16A 0.9900 ?
C16 H16B 0.9900 ?
C17 C18 1.388(4) ?
C17 C22 1.396(4) ?
C18 C19 1.378(4) ?
C19 C20 1.389(4) ?
C20 C21 1.394(4) ?
C20 C23 1.501(4) ?
C21 C22 1.362(4) ?
C24 C25 1.388(4) ?
C24 C29 1.390(4) ?
C25 C26 1.371(4) ?
C26 C27 1.388(5) ?
C27 C28 1.384(4) ?
C27 C30 1.506(4) ?
C28 C29 1.371(4) ?
