#------------------------------------------------------------------------------
#$Date: 2025-08-20 14:05:43 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301829 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/84/4068474.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_4068474
loop_
_publ_author_name
'Appel, Aaron M.'
'Lee, Suh-Jane'
'Franz, James A.'
'DuBois, Daniel L.'
'Rakowski DuBois, M.'
'Twamley, Brendan'
_publ_section_title
;
 Determination of S−H Bond Strengths in Dimolybdenum Tetrasulfide
 Complexes
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              749
_journal_paper_doi               10.1021/om800875n
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C20 H32 Mo2 S4'
_chemical_formula_sum            'C20 H32 Mo2 S4'
_chemical_formula_weight         592.58
_chemical_name_common            '[Cp*Mo-mu-S-mu-SH]2'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.598(2)
_cell_angle_beta                 102.636(2)
_cell_angle_gamma                116.3370(10)
_cell_formula_units_Z            1
_cell_length_a                   8.1827(8)
_cell_length_b                   8.4976(8)
_cell_length_c                   10.5613(10)
_cell_measurement_reflns_used    3678
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.05
_cell_measurement_theta_min      2.86
_cell_volume                     599.04(10)
_computing_cell_refinement       'Bruker, 2006; SAINT+ v. 7.23a'
_computing_data_collection       'Bruker, 2001; SMART v. 5.630'
_computing_data_reduction        'Bruker, 2006; SAINT+ v. 7.23a'
_computing_molecular_graphics    'Bruker, 2003; XP, SHELXTL v. 6.14'
_computing_publication_material  'Bruker, 2003; XCIF, SHELXTL v. 6.14'
_computing_structure_refinement  'Bruker, 2003; XL, SHELXTL v. 6.14'
_computing_structure_solution    'Bruker, 2003; XS, SHELXTL v. 6.14'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker/Siemens SMART APEX'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8969
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.12
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.399
_exptl_absorpt_correction_T_max  0.9084
_exptl_absorpt_correction_T_min  0.7869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2004/1 ; Bruker, 2004'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.923
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         2179
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0423
_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)+(0.0576P)²+1.6425P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1086
_reflns_number_gt                1950
_reflns_number_total             2179
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om800875n_si_001.cif
_cod_data_source_block           S4H2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4068474
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.52365(6) 0.50444(6) 0.88438(4) 0.03929(17) Uani 1 1 d D . .
S1 S 0.7834(2) 0.6594(3) 1.09847(18) 0.0877(7) Uani 1 1 d . . .
S2A S 0.5630(16) 0.2846(12) 0.9898(13) 0.082(3) Uani 0.50 1 d PD . 1
H21 H 0.7324 0.3295 1.0657 0.124 Uiso 0.50 1 d P A 1
S2B S 0.4807(16) 0.2357(12) 0.9567(13) 0.082(3) Uani 0.50 1 d PD . 2
H22 H 0.3157 0.0870 0.8817 0.124 Uiso 0.50 1 d P B 2
C1A C 0.716(3) 0.617(3) 0.7513(16) 0.0484(17) Uani 0.50 1 d P C 1
C2A C 0.655(3) 0.424(3) 0.7239(14) 0.0484(17) Uani 0.50 1 d P C 1
C3A C 0.455(2) 0.333(2) 0.6579(13) 0.0484(17) Uani 0.50 1 d P C 1
C4A C 0.3835(19) 0.457(2) 0.6490(12) 0.0484(17) Uani 0.50 1 d P C 1
C5A C 0.556(3) 0.646(2) 0.7166(13) 0.0484(17) Uani 0.50 1 d P C 1
C1A' C 0.936(3) 0.777(3) 0.8236(18) 0.087(2) Uani 0.50 1 d P C 1
H1A H 0.9511 0.8899 0.8092 0.130 Uiso 0.50 1 calc PR C 1
H1B H 1.0141 0.7398 0.7847 0.130 Uiso 0.50 1 calc PR C 1
H1C H 0.9767 0.8004 0.9215 0.130 Uiso 0.50 1 calc PR C 1
C2A' C 0.783(3) 0.342(3) 0.7387(18) 0.087(2) Uani 0.50 1 d P C 1
H2A H 0.7926 0.2986 0.6505 0.130 Uiso 0.50 1 calc PR C 1
H2B H 0.7273 0.2389 0.7696 0.130 Uiso 0.50 1 calc PR C 1
H2C H 0.9105 0.4370 0.8056 0.130 Uiso 0.50 1 calc PR C 1
C3A' C 0.316(3) 0.115(2) 0.5893(17) 0.087(2) Uani 0.50 1 d P C 1
H3A H 0.2819 0.0773 0.4903 0.130 Uiso 0.50 1 calc PR C 1
H3B H 0.1988 0.0791 0.6107 0.130 Uiso 0.50 1 calc PR C 1
H3C H 0.3801 0.0546 0.6248 0.130 Uiso 0.50 1 calc PR C 1
C4A' C 0.178(3) 0.413(3) 0.5803(16) 0.087(2) Uani 0.50 1 d P C 1
H4A H 0.1599 0.4150 0.4879 0.130 Uiso 0.50 1 calc PR C 1
H4B H 0.1578 0.5048 0.6335 0.130 Uiso 0.50 1 calc PR C 1
H4C H 0.0862 0.2899 0.5756 0.130 Uiso 0.50 1 calc PR C 1
C5A' C 0.575(3) 0.831(2) 0.7345(17) 0.087(2) Uani 0.50 1 d P C 1
H5A H 0.6266 0.8782 0.6689 0.130 Uiso 0.50 1 calc PR C 1
H5B H 0.6614 0.9167 0.8273 0.130 Uiso 0.50 1 calc PR C 1
H5C H 0.4485 0.8175 0.7190 0.130 Uiso 0.50 1 calc PR C 1
C1B C 0.748(3) 0.604(3) 0.7701(17) 0.0521(18) Uani 0.50 1 d P C 2
C2B C 0.616(3) 0.413(3) 0.6961(15) 0.0521(18) Uani 0.50 1 d P C 2
C3B C 0.419(2) 0.367(2) 0.6426(13) 0.0521(18) Uani 0.50 1 d P C 2
C4B C 0.439(2) 0.554(3) 0.6772(14) 0.0521(18) Uani 0.50 1 d P C 2
C5B C 0.639(2) 0.687(2) 0.7511(13) 0.0521(18) Uani 0.50 1 d P C 2
C1B' C 0.965(3) 0.705(3) 0.8293(18) 0.090(2) Uani 0.50 1 d P C 2
H1D H 1.0164 0.7381 0.7596 0.136 Uiso 0.50 1 calc PR C 2
H1E H 1.0051 0.6248 0.8596 0.136 Uiso 0.50 1 calc PR C 2
H1F H 1.0132 0.8170 0.9071 0.136 Uiso 0.50 1 calc PR C 2
C2B' C 0.692(3) 0.273(3) 0.6911(19) 0.090(2) Uani 0.50 1 d P C 2
H2D H 0.7552 0.2774 0.6240 0.136 Uiso 0.50 1 calc PR C 2
H2E H 0.5846 0.1479 0.6651 0.136 Uiso 0.50 1 calc PR C 2
H2F H 0.7845 0.3092 0.7812 0.136 Uiso 0.50 1 calc PR C 2
C3B' C 0.252(3) 0.172(3) 0.5633(18) 0.090(2) Uani 0.50 1 d P C 2
H3D H 0.2407 0.1379 0.4677 0.136 Uiso 0.50 1 calc PR C 2
H3E H 0.1336 0.1649 0.5694 0.136 Uiso 0.50 1 calc PR C 2
H3F H 0.2737 0.0875 0.6016 0.136 Uiso 0.50 1 calc PR C 2
C4B' C 0.260(3) 0.564(3) 0.6230(17) 0.090(2) Uani 0.50 1 d P C 2
H4D H 0.2277 0.5412 0.5252 0.136 Uiso 0.50 1 calc PR C 2
H4E H 0.2854 0.6872 0.6708 0.136 Uiso 0.50 1 calc PR C 2
H4F H 0.1535 0.4712 0.6383 0.136 Uiso 0.50 1 calc PR C 2
C5B' C 0.715(3) 0.902(2) 0.7952(18) 0.090(2) Uani 0.50 1 d P C 2
H5D H 0.7605 0.9472 0.7268 0.136 Uiso 0.50 1 calc PR C 2
H5E H 0.8201 0.9680 0.8837 0.136 Uiso 0.50 1 calc PR C 2
H5F H 0.6103 0.9224 0.8021 0.136 Uiso 0.50 1 calc PR C 2
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'
Mo Mo -1.6832 0.6857 '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_
_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
C3A Mo1 C2A 34.6(5) . .
C3A Mo1 C1A 56.1(7) . .
C2A Mo1 C1A 35.2(8) . .
C3A Mo1 C4A 35.5(4) . .
C2A Mo1 C4A 60.0(4) . .
C1A Mo1 C4A 57.9(5) . .
C3A Mo1 C5A 59.0(5) . .
C2A Mo1 C5A 60.8(5) . .
C1A Mo1 C5A 35.2(4) . .
C4A Mo1 C5A 36.2(4) . .
C3A Mo1 S1 138.2(4) . .
C2A Mo1 S1 104.4(4) . .
C1A Mo1 S1 96.1(4) . .
C4A Mo1 S1 152.6(4) . .
C5A Mo1 S1 117.5(4) . .
C3A Mo1 S1 99.8(4) . 2_667
C2A Mo1 S1 131.5(5) . 2_667
C1A Mo1 S1 150.2(4) . 2_667
C4A Mo1 S1 92.3(3) . 2_667
C5A Mo1 S1 119.7(4) . 2_667
S1 Mo1 S1 113.55(5) . 2_667
C3A Mo1 C3B 12.9(4) . .
C2A Mo1 C3B 43.3(5) . .
C1A Mo1 C3B 56.1(5) . .
C4A Mo1 C3B 22.6(4) . .
C5A Mo1 C3B 50.1(5) . .
S1 Mo1 C3B 147.4(4) . .
S1 Mo1 C3B 96.4(3) 2_667 .
C3A Mo1 C4B 48.6(4) . .
C2A Mo1 C4B 64.3(5) . .
C1A Mo1 C4B 50.4(5) . .
C4A Mo1 C4B 17.0(4) . .
C5A Mo1 C4B 20.9(4) . .
S1 Mo1 C4B 138.2(5) . .
S1 Mo1 C4B 101.2(4) 2_667 .
C3B Mo1 C4B 36.8(5) . .
C3A Mo1 C2B 27.2(6) . .
C2A Mo1 C2B 8.2(6) . .
C1A Mo1 C2B 35.7(6) . .
C4A Mo1 C2B 52.0(5) . .
C5A Mo1 C2B 56.2(5) . .
S1 Mo1 C2B 112.4(4) . .
S1 Mo1 C2B 126.0(5) 2_667 .
C3B Mo1 C2B 35.1(4) . .
C4B Mo1 C2B 57.3(5) . .
C3A Mo1 C5B 65.3(5) . .
C2A Mo1 C5B 57.5(6) . .
C1A Mo1 C5B 25.5(5) . .
C4A Mo1 C5B 49.1(4) . .
C5A Mo1 C5B 14.3(4) . .
S1 Mo1 C5B 103.9(3) . .
S1 Mo1 C5B 133.3(4) 2_667 .
C3B Mo1 C5B 59.1(5) . .
C4B Mo1 C5B 34.9(4) . .
C2B Mo1 C5B 55.1(6) . .
C3A Mo1 C1B 58.0(6) . .
C2A Mo1 C1B 31.5(6) . .
C1A Mo1 C1B 8.8(5) . .
C4A Mo1 C1B 64.9(5) . .
C5A Mo1 C1B 44.0(4) . .
S1 Mo1 C1B 90.0(4) . .
S1 Mo1 C1B 156.3(4) 2_667 .
C3B Mo1 C1B 60.1(6) . .
C4B Mo1 C1B 58.8(4) . .
C2B Mo1 C1B 34.2(8) . .
C5B Mo1 C1B 33.7(5) . .
Mo1 S1 Mo1 66.45(5) . 2_667
Mo1 S2A Mo1 62.9(2) 2_667 .
Mo1 S2A H21 107.1 2_667 .
Mo1 S2A H21 119.7 . .
Mo1 S2A H22 98.6 2_667 .
Mo1 S2A H22 93.7 . .
H21 S2A H22 144.4 . .
Mo1 S2B Mo1 62.4(2) . 2_667
Mo1 S2B H21 99.4 . .
Mo1 S2B H21 89.7 2_667 .
Mo1 S2B H22 111.8 . .
Mo1 S2B H22 116.9 2_667 .
H21 S2B H22 145.6 . .
C2A C1A C5A 112.5(18) . .
C2A C1A C1A' 122.5(15) . .
C5A C1A C1A' 124.8(16) . .
C2A C1A Mo1 71.0(11) . .
C5A C1A Mo1 71.7(8) . .
C1A' C1A Mo1 120.8(10) . .
C3A C2A C1A 103.5(14) . .
C3A C2A C2A' 128.8(16) . .
C1A C2A C2A' 126.8(18) . .
C3A C2A Mo1 71.8(9) . .
C1A C2A Mo1 73.8(11) . .
C2A' C2A Mo1 127.1(10) . .
C2A C3A C4A 113.7(14) . .
C2A C3A C3A' 125.0(13) . .
C4A C3A C3A' 121.2(14) . .
C2A C3A Mo1 73.6(8) . .
C4A C3A Mo1 74.2(7) . .
C3A' C3A Mo1 123.6(9) . .
C5A C4A C3A 105.3(12) . .
C5A C4A C4A' 124.9(15) . .
C3A C4A C4A' 129.7(16) . .
C5A C4A Mo1 71.6(6) . .
C3A C4A Mo1 70.3(7) . .
C4A' C4A Mo1 124.7(9) . .
C4A C5A C1A 104.6(12) . .
C4A C5A C5A' 130.3(15) . .
C1A C5A C5A' 124.7(17) . .
C4A C5A Mo1 72.3(7) . .
C1A C5A Mo1 73.0(7) . .
C5A' C5A Mo1 124.0(9) . .
C1A C1A' H1A 109.5 . .
C1A C1A' H1B 109.5 . .
H1A C1A' H1B 109.5 . .
C1A C1A' H1C 109.5 . .
H1A C1A' H1C 109.5 . .
H1B C1A' H1C 109.5 . .
C2A C2A' H2A 109.5 . .
C2A C2A' H2B 109.5 . .
H2A C2A' H2B 109.5 . .
C2A C2A' H2C 109.5 . .
H2A C2A' H2C 109.5 . .
H2B C2A' H2C 109.5 . .
C3A C3A' H3A 109.5 . .
C3A C3A' H3B 109.5 . .
H3A C3A' H3B 109.5 . .
C3A C3A' H3C 109.5 . .
H3A C3A' H3C 109.5 . .
H3B C3A' H3C 109.5 . .
C4A C4A' H4A 109.5 . .
C4A C4A' H4B 109.5 . .
H4A C4A' H4B 109.5 . .
C4A C4A' H4C 109.5 . .
H4A C4A' H4C 109.5 . .
H4B C4A' H4C 109.5 . .
C5A C5A' H5A 109.5 . .
C5A C5A' H5B 109.5 . .
H5A C5A' H5B 109.5 . .
C5A C5A' H5C 109.5 . .
H5A C5A' H5C 109.5 . .
H5B C5A' H5C 109.5 . .
C5B C1B C2B 104.7(15) . .
C5B C1B C1B' 125.4(17) . .
C2B C1B C1B' 128.6(18) . .
C5B C1B Mo1 72.6(8) . .
C2B C1B Mo1 73.4(12) . .
C1B' C1B Mo1 128.7(11) . .
C1B C2B C3B 113.4(17) . .
C1B C2B C2B' 118.8(16) . .
C3B C2B C2B' 127.6(17) . .
C1B C2B Mo1 72.4(11) . .
C3B C2B Mo1 71.1(9) . .
C2B' C2B Mo1 120.3(10) . .
C2B C3B C4B 102.4(13) . .
C2B C3B C3B' 123.2(17) . .
C4B C3B C3B' 134.2(16) . .
C2B C3B Mo1 73.8(8) . .
C4B C3B Mo1 71.4(7) . .
C3B' C3B Mo1 122.3(9) . .
C5B C4B C3B 106.7(12) . .
C5B C4B C4B' 135.2(18) . .
C3B C4B C4B' 118.0(17) . .
C5B C4B Mo1 73.1(7) . .
C3B C4B Mo1 71.8(6) . .
C4B' C4B Mo1 123.1(9) . .
C1B C5B C4B 112.4(15) . .
C1B C5B C5B' 127.4(14) . .
C4B C5B C5B' 120.1(16) . .
C1B C5B Mo1 73.7(9) . .
C4B C5B Mo1 72.0(7) . .
C5B' C5B Mo1 124.3(9) . .
C1B C1B' H1D 109.5 . .
C1B C1B' H1E 109.5 . .
H1D C1B' H1E 109.5 . .
C1B C1B' H1F 109.5 . .
H1D C1B' H1F 109.5 . .
H1E C1B' H1F 109.5 . .
C2B C2B' H2D 109.5 . .
C2B C2B' H2E 109.5 . .
H2D C2B' H2E 109.5 . .
C2B C2B' H2F 109.5 . .
H2D C2B' H2F 109.5 . .
H2E C2B' H2F 109.5 . .
C3B C3B' H3D 109.5 . .
C3B C3B' H3E 109.5 . .
H3D C3B' H3E 109.5 . .
C3B C3B' H3F 109.5 . .
H3D C3B' H3F 109.5 . .
H3E C3B' H3F 109.5 . .
C4B C4B' H4D 109.5 . .
C4B C4B' H4E 109.5 . .
H4D C4B' H4E 109.5 . .
C4B C4B' H4F 109.5 . .
H4D C4B' H4F 109.5 . .
H4E C4B' H4F 109.5 . .
C5B C5B' H5D 109.5 . .
C5B C5B' H5E 109.5 . .
H5D C5B' H5E 109.5 . .
C5B C5B' H5F 109.5 . .
H5D C5B' H5F 109.5 . .
H5E C5B' H5F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 C3A 2.307(13) .
Mo1 C2A 2.330(18) .
Mo1 C1A 2.366(18) .
Mo1 C4A 2.358(11) .
Mo1 C5A 2.349(12) .
Mo1 S1 2.3409(17) .
Mo1 S1 2.3433(17) 2_667
Mo1 C3B 2.339(13) .
Mo1 C4B 2.333(11) .
Mo1 C2B 2.373(18) .
Mo1 C5B 2.347(12) .
Mo1 C1B 2.360(17) .
S1 Mo1 2.3433(17) 2_667
S2A Mo1 2.446(15) 2_667
S2A H21 1.2730 .
S2A H22 1.8320 .
S2B Mo1 2.484(14) 2_667
S2B H21 1.8190 .
S2B H22 1.2766 .
C1A C2A 1.42(3) .
C1A C5A 1.427(18) .
C1A C1A' 1.56(3) .
C2A C3A 1.38(2) .
C2A C2A' 1.49(2) .
C3A C4A 1.422(16) .
C3A C3A' 1.56(2) .
C4A C5A 1.460(19) .
C4A C4A' 1.51(2) .
C5A C5A' 1.47(2) .
C1A' H1A 0.9600 .
C1A' H1B 0.9600 .
C1A' H1C 0.9600 .
C2A' H2A 0.9600 .
C2A' H2B 0.9600 .
C2A' H2C 0.9600 .
C3A' H3A 0.9600 .
C3A' H3B 0.9600 .
C3A' H3C 0.9600 .
C4A' H4A 0.9600 .
C4A' H4B 0.9600 .
C4A' H4C 0.9600 .
C5A' H5A 0.9600 .
C5A' H5B 0.9600 .
C5A' H5C 0.9600 .
C1B C5B 1.37(2) .
C1B C2B 1.39(3) .
C1B C1B' 1.49(3) .
C2B C3B 1.423(19) .
C2B C2B' 1.56(3) .
C3B C4B 1.47(2) .
C3B C3B' 1.48(2) .
C4B C5B 1.405(18) .
C4B C4B' 1.50(2) .
C5B C5B' 1.56(2) .
C1B' H1D 0.9600 .
C1B' H1E 0.9600 .
C1B' H1F 0.9600 .
C2B' H2D 0.9600 .
C2B' H2E 0.9600 .
C2B' H2F 0.9600 .
C3B' H3D 0.9600 .
C3B' H3E 0.9600 .
C3B' H3F 0.9600 .
C4B' H4D 0.9600 .
C4B' H4E 0.9600 .
C4B' H4F 0.9600 .
C5B' H5D 0.9600 .
C5B' H5E 0.9600 .
C5B' H5F 0.9600 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139100833
