#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/19/7051955.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_7051955
loop_
_publ_author_name
'Habashneh, Almeqdad'
'Jablonski, Chester R.'
'Collins, Julie'
'Georghiou, Paris E.'
_publ_section_title
;
 Reactions of thiacalix[4]arene 1,3-bistriflate: formation of
 thiacalix[2]phenoxathiins---structural and complexation studies
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1590
_journal_paper_doi               10.1039/b801483c
_journal_volume                  32
_journal_year                    2008
_chemical_formula_sum            'C46 H50 O2 S4'
_chemical_formula_weight         763.10
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.6530(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.5552(9)
_cell_length_b                   10.8734(6)
_cell_length_c                   14.9307(10)
_cell_measurement_reflns_used    9263
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      30.7
_cell_measurement_theta_min      2.4
_cell_volume                     2045.4(2)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'CrystalStructure 3.7.0'
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0165
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19278
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    0.269
_exptl_absorpt_correction_T_max  0.9416
_exptl_absorpt_correction_T_min  0.8756
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.95(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         9291
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0388
_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)+(0.0637P)²+0.8705P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1034
_reflns_number_gt                9187
_reflns_number_total             9291
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b801483c.txt
_cod_data_source_block           shelxl3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Numerical' changed to 'numerical'
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 
;
_cod_database_code               7051955
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.74677(4) 0.56111(4) 0.31355(3) 0.01678(10) Uani 1 1 d . . .
S2 S 0.67294(4) 0.58059(4) 0.55241(3) 0.01683(10) Uani 1 1 d . . .
S3 S 0.99880(4) 0.25850(5) 0.60173(3) 0.02007(11) Uani 1 1 d . . .
S4 S 0.39255(4) 0.28904(5) 0.27529(3) 0.01982(11) Uani 1 1 d . . .
O1 O 0.85710(11) 0.47278(13) 0.51729(10) 0.0168(3) Uani 1 1 d . . .
O2 O 0.59905(11) 0.41650(14) 0.37981(10) 0.0171(3) Uani 1 1 d . . .
C1 C 0.83410(15) 0.43254(19) 0.35270(14) 0.0160(4) Uani 1 1 d . . .
C2 C 0.86262(15) 0.36491(19) 0.28621(14) 0.0171(4) Uani 1 1 d . . .
H1 H 0.8335 0.3874 0.2201 0.021 Uiso 1 1 calc R . .
C3 C 0.93235(15) 0.26570(19) 0.31390(14) 0.0175(4) Uani 1 1 d . . .
C4 C 0.97244(15) 0.23269(19) 0.41191(15) 0.0179(4) Uani 1 1 d . . .
H2 H 1.0180 0.1635 0.4326 0.022 Uiso 1 1 calc R . .
C5 C 0.94611(14) 0.3000(2) 0.47841(14) 0.0170(4) Uani 1 1 d . . .
C6 C 0.87850(15) 0.40104(19) 0.44963(14) 0.0158(4) Uani 1 1 d . . .
C7 C 0.96911(16) 0.1951(2) 0.24362(15) 0.0199(4) Uani 1 1 d . . .
C8 C 1.08972(17) 0.2142(2) 0.27441(16) 0.0251(5) Uani 1 1 d . . .
H3 H 1.1033 0.2869 0.2419 0.030 Uiso 1 1 calc R . .
H4 H 1.1214 0.1417 0.2565 0.030 Uiso 1 1 calc R . .
H5 H 1.1213 0.2260 0.3443 0.030 Uiso 1 1 calc R . .
C9 C 0.94476(19) 0.0577(2) 0.24790(17) 0.0278(5) Uani 1 1 d . . .
H6 H 0.9732 0.0299 0.3151 0.033 Uiso 1 1 calc R . .
H7 H 0.9777 0.0107 0.2104 0.033 Uiso 1 1 calc R . .
H8 H 0.8678 0.0450 0.2210 0.033 Uiso 1 1 calc R . .
C10 C 0.91536(18) 0.2392(2) 0.13947(15) 0.0268(5) Uani 1 1 d . . .
H9 H 0.9343 0.1842 0.0964 0.032 Uiso 1 1 calc R . .
H10 H 0.9392 0.3229 0.1336 0.032 Uiso 1 1 calc R . .
H11 H 0.8382 0.2389 0.1218 0.032 Uiso 1 1 calc R . .
C11 C 0.74685(15) 0.44769(18) 0.60941(14) 0.0165(4) Uani 1 1 d . . .
C12 C 0.83089(16) 0.40691(19) 0.58499(14) 0.0165(4) Uani 1 1 d . . .
C13 C 0.88823(16) 0.3037(2) 0.63023(14) 0.0181(4) Uani 1 1 d . . .
C14 C 0.86052(17) 0.2390(2) 0.69775(14) 0.0197(4) Uani 1 1 d . . .
H12 H 0.8990 0.1672 0.7267 0.024 Uiso 1 1 calc R . .
C15 C 0.77588(16) 0.2791(2) 0.72341(14) 0.0191(4) Uani 1 1 d . . .
C16 C 0.72181(16) 0.3846(2) 0.67900(14) 0.0185(4) Uani 1 1 d . . .
H13 H 0.6658 0.4145 0.6969 0.022 Uiso 1 1 calc R . .
C17 C 0.74295(18) 0.2114(2) 0.79802(15) 0.0223(4) Uani 1 1 d . . .
C18 C 0.8019(2) 0.0901(2) 0.83031(19) 0.0362(6) Uani 1 1 d . . .
H14 H 0.8753 0.1068 0.8727 0.043 Uiso 1 1 calc R . .
H15 H 0.8014 0.0440 0.7737 0.043 Uiso 1 1 calc R . .
H16 H 0.7667 0.0415 0.8652 0.043 Uiso 1 1 calc R . .
C19 C 0.7672(2) 0.2952(3) 0.88675(16) 0.0302(5) Uani 1 1 d . . .
H17 H 0.8395 0.2793 0.9323 0.036 Uiso 1 1 calc R . .
H18 H 0.7165 0.2782 0.9180 0.036 Uiso 1 1 calc R . .
H19 H 0.7610 0.3815 0.8664 0.036 Uiso 1 1 calc R . .
C20 C 0.6233(2) 0.1844(2) 0.75537(18) 0.0315(5) Uani 1 1 d . . .
H20 H 0.5845 0.2531 0.7694 0.038 Uiso 1 1 calc R . .
H21 H 0.6086 0.1088 0.7840 0.038 Uiso 1 1 calc R . .
H22 H 0.6005 0.1739 0.6854 0.038 Uiso 1 1 calc R . .
C21 C 0.54639(15) 0.50988(18) 0.50044(14) 0.0170(4) Uani 1 1 d . . .
C22 C 0.52236(16) 0.43627(19) 0.41878(14) 0.0160(4) Uani 1 1 d . . .
C23 C 0.42216(16) 0.38184(19) 0.37964(14) 0.0178(4) Uani 1 1 d . . .
C24 C 0.34725(16) 0.40148(19) 0.42153(14) 0.0178(4) Uani 1 1 d . . .
H23 H 0.2791 0.3649 0.3934 0.021 Uiso 1 1 calc R . .
C25 C 0.37026(16) 0.47388(19) 0.50415(15) 0.0179(4) Uani 1 1 d . . .
C26 C 0.47120(16) 0.52762(19) 0.54186(14) 0.0179(4) Uani 1 1 d . . .
H24 H 0.4887 0.5779 0.5976 0.021 Uiso 1 1 calc R . .
C27 C 0.29241(16) 0.4887(2) 0.55613(15) 0.0212(4) Uani 1 1 d . . .
C28 C 0.2987(2) 0.6194(3) 0.5970(2) 0.0383(6) Uani 1 1 d . . .
H25 H 0.3521 0.6217 0.6626 0.046 Uiso 1 1 calc R . .
H26 H 0.2294 0.6426 0.5983 0.046 Uiso 1 1 calc R . .
H27 H 0.3187 0.6771 0.5562 0.046 Uiso 1 1 calc R . .
C29 C 0.17817(19) 0.4665(3) 0.4881(2) 0.0381(6) Uani 1 1 d . . .
H28 H 0.1466 0.5443 0.4579 0.046 Uiso 1 1 calc R . .
H29 H 0.1371 0.4333 0.5247 0.046 Uiso 1 1 calc R . .
H30 H 0.1774 0.4075 0.4382 0.046 Uiso 1 1 calc R . .
C30 C 0.3228(3) 0.3956(3) 0.6382(2) 0.0454(8) Uani 1 1 d . . .
H31 H 0.2847 0.3184 0.6150 0.054 Uiso 1 1 calc R . .
H32 H 0.3038 0.4281 0.6909 0.054 Uiso 1 1 calc R . .
H33 H 0.3995 0.3806 0.6616 0.054 Uiso 1 1 calc R . .
C31 C 0.62764(15) 0.48566(19) 0.23933(14) 0.0168(4) Uani 1 1 d . . .
C32 C 0.59433(16) 0.4924(2) 0.13884(14) 0.0188(4) Uani 1 1 d . . .
H34 H 0.6381 0.5331 0.1111 0.023 Uiso 1 1 calc R . .
C33 C 0.49846(16) 0.4408(2) 0.07819(15) 0.0199(4) Uani 1 1 d . . .
C34 C 0.43624(16) 0.3805(2) 0.12180(15) 0.0203(4) Uani 1 1 d . . .
H35 H 0.3699 0.3461 0.0826 0.024 Uiso 1 1 calc R . .
C35 C 0.47027(16) 0.37020(19) 0.22193(14) 0.0180(4) Uani 1 1 d . . .
C36 C 0.56500(16) 0.42398(19) 0.28055(14) 0.0167(4) Uani 1 1 d . . .
C37 C 0.45743(17) 0.4527(2) -0.03194(15) 0.0234(4) Uani 1 1 d . . .
C38 C 0.54128(19) 0.5072(3) -0.06704(16) 0.0299(5) Uani 1 1 d . . .
H36 H 0.5086 0.5256 -0.1360 0.036 Uiso 1 1 calc R . .
H37 H 0.5989 0.4477 -0.0561 0.036 Uiso 1 1 calc R . .
H38 H 0.5699 0.5830 -0.0314 0.036 Uiso 1 1 calc R . .
C39 C 0.4249(2) 0.3256(2) -0.07888(17) 0.0337(6) Uani 1 1 d . . .
H39 H 0.4860 0.2867 -0.0874 0.040 Uiso 1 1 calc R . .
H40 H 0.3673 0.3353 -0.1418 0.040 Uiso 1 1 calc R . .
H41 H 0.4005 0.2740 -0.0373 0.040 Uiso 1 1 calc R . .
C40 C 0.36011(19) 0.5378(3) -0.06518(17) 0.0324(5) Uani 1 1 d . . .
H42 H 0.2956 0.4888 -0.0780 0.039 Uiso 1 1 calc R . .
H43 H 0.3561 0.5808 -0.1241 0.039 Uiso 1 1 calc R . .
H44 H 0.3665 0.5982 -0.0146 0.039 Uiso 1 1 calc R . .
C41 C 0.8614(2) 0.6443(2) 0.11867(17) 0.0310(5) Uani 1 1 d . . .
H45 H 0.8638 0.6022 0.1752 0.037 Uiso 1 1 calc R . .
C42 C 0.8376(2) 0.5812(2) 0.03321(18) 0.0334(5) Uani 1 1 d . . .
H46 H 0.8233 0.4954 0.0309 0.040 Uiso 1 1 calc R . .
C43 C 0.8344(2) 0.6420(3) -0.04904(18) 0.0360(6) Uani 1 1 d . . .
H47 H 0.8170 0.5982 -0.1079 0.043 Uiso 1 1 calc R . .
C44 C 0.8563(2) 0.7660(2) -0.04600(17) 0.0310(5) Uani 1 1 d . . .
H48 H 0.8551 0.8076 -0.1024 0.037 Uiso 1 1 calc R . .
C45 C 0.8801(2) 0.8299(2) 0.03995(18) 0.0311(5) Uani 1 1 d . . .
H49 H 0.8953 0.9154 0.0426 0.037 Uiso 1 1 calc R . .
C46 C 0.8818(2) 0.7688(3) 0.12176(17) 0.0335(5) Uani 1 1 d . . .
H50 H 0.8971 0.8127 0.1803 0.040 Uiso 1 1 calc R . .
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'
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
_geom_angle_publ_flag
C1 S1 C31 100.49(9) . . ?
C21 S2 C11 98.02(9) . . ?
C5 S3 C13 97.28(9) . . ?
C35 S4 C23 97.60(10) . . ?
C12 O1 C6 114.72(15) . . ?
C36 O2 C22 115.89(15) . . ?
C6 C1 C2 118.84(18) . . ?
C6 C1 S1 120.94(15) . . ?
C2 C1 S1 120.17(15) . . ?
C3 C2 C1 122.09(18) . . ?
C2 C3 C4 117.76(18) . . ?
C2 C3 C7 122.97(17) . . ?
C4 C3 C7 119.23(18) . . ?
C5 C4 C3 120.60(19) . . ?
C4 C5 C6 120.73(18) . . ?
C4 C5 S3 120.00(16) . . ?
C6 C5 S3 119.27(15) . . ?
O1 C6 C1 119.51(18) . . ?
O1 C6 C5 120.58(17) . . ?
C1 C6 C5 119.89(18) . . ?
C3 C7 C10 112.77(17) . . ?
C3 C7 C9 109.36(18) . . ?
C10 C7 C9 108.55(18) . . ?
C3 C7 C8 107.89(17) . . ?
C10 C7 C8 108.40(18) . . ?
C9 C7 C8 109.84(18) . . ?
C16 C11 C12 119.28(18) . . ?
C16 C11 S2 120.52(15) . . ?
C12 C11 S2 120.20(15) . . ?
O1 C12 C13 121.54(18) . . ?
O1 C12 C11 118.75(17) . . ?
C13 C12 C11 119.68(18) . . ?
C12 C13 C14 120.60(19) . . ?
C12 C13 S3 118.56(16) . . ?
C14 C13 S3 120.83(16) . . ?
C13 C14 C15 120.4(2) . . ?
C16 C15 C14 117.75(18) . . ?
C16 C15 C17 119.97(18) . . ?
C14 C15 C17 122.29(19) . . ?
C11 C16 C15 122.23(19) . . ?
C18 C17 C15 112.74(19) . . ?
C18 C17 C20 108.4(2) . . ?
C15 C17 C20 109.66(18) . . ?
C18 C17 C19 108.6(2) . . ?
C15 C17 C19 108.27(18) . . ?
C20 C17 C19 109.10(19) . . ?
C26 C21 C22 119.82(18) . . ?
C26 C21 S2 119.69(16) . . ?
C22 C21 S2 120.49(15) . . ?
O2 C22 C21 119.24(18) . . ?
O2 C22 C23 121.61(18) . . ?
C21 C22 C23 119.14(18) . . ?
C24 C23 C22 120.34(19) . . ?
C24 C23 S4 121.07(16) . . ?
C22 C23 S4 118.59(15) . . ?
C23 C24 C25 121.38(19) . . ?
C24 C25 C26 117.15(18) . . ?
C24 C25 C27 122.35(18) . . ?
C26 C25 C27 120.39(18) . . ?
C21 C26 C25 122.15(19) . . ?
C30 C27 C29 109.7(2) . . ?
C30 C27 C25 107.79(19) . . ?
C29 C27 C25 111.49(18) . . ?
C30 C27 C28 109.6(2) . . ?
C29 C27 C28 107.7(2) . . ?
C25 C27 C28 110.53(19) . . ?
C36 C31 C32 119.42(18) . . ?
C36 C31 S1 120.45(15) . . ?
C32 C31 S1 120.09(16) . . ?
C33 C32 C31 121.89(19) . . ?
C32 C33 C34 117.44(18) . . ?
C32 C33 C37 122.90(19) . . ?
C34 C33 C37 119.61(18) . . ?
C35 C34 C33 121.08(19) . . ?
C36 C35 C34 120.28(19) . . ?
C36 C35 S4 119.41(15) . . ?
C34 C35 S4 120.30(16) . . ?
O2 C36 C35 121.08(18) . . ?
O2 C36 C31 119.07(18) . . ?
C35 C36 C31 119.85(18) . . ?
C33 C37 C38 112.15(18) . . ?
C33 C37 C40 108.99(18) . . ?
C38 C37 C40 108.2(2) . . ?
C33 C37 C39 110.01(19) . . ?
C38 C37 C39 108.38(19) . . ?
C40 C37 C39 109.0(2) . . ?
C42 C41 C46 119.7(2) . . ?
C41 C42 C43 120.3(2) . . ?
C44 C43 C42 120.2(2) . . ?
C43 C44 C45 119.6(2) . . ?
C46 C45 C44 119.9(2) . . ?
C41 C46 C45 120.3(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.785(2) . ?
S1 C31 1.786(2) . ?
S2 C21 1.776(2) . ?
S2 C11 1.785(2) . ?
S3 C5 1.770(2) . ?
S3 C13 1.772(2) . ?
S4 C35 1.773(2) . ?
S4 C23 1.774(2) . ?
O1 C12 1.388(2) . ?
O1 C6 1.389(2) . ?
O2 C36 1.383(2) . ?
O2 C22 1.383(2) . ?
C1 C6 1.390(3) . ?
C1 C2 1.400(3) . ?
C2 C3 1.393(3) . ?
C3 C4 1.407(3) . ?
C3 C7 1.525(3) . ?
C4 C5 1.382(3) . ?
C5 C6 1.393(3) . ?
C7 C10 1.531(3) . ?
C7 C9 1.536(3) . ?
C7 C8 1.540(3) . ?
C11 C16 1.388(3) . ?
C11 C12 1.391(3) . ?
C12 C13 1.390(3) . ?
C13 C14 1.390(3) . ?
C14 C15 1.406(3) . ?
C15 C16 1.391(3) . ?
C15 C17 1.533(3) . ?
C17 C18 1.525(3) . ?
C17 C20 1.536(3) . ?
C17 C19 1.541(3) . ?
C21 C26 1.387(3) . ?
C21 C22 1.393(3) . ?
C22 C23 1.397(3) . ?
C23 C24 1.392(3) . ?
C24 C25 1.398(3) . ?
C25 C26 1.401(3) . ?
C25 C27 1.532(3) . ?
C27 C30 1.524(3) . ?
C27 C29 1.525(3) . ?
C27 C28 1.537(3) . ?
C31 C36 1.391(3) . ?
C31 C32 1.400(3) . ?
C32 C33 1.398(3) . ?
C33 C34 1.404(3) . ?
C33 C37 1.535(3) . ?
C34 C35 1.397(3) . ?
C35 C36 1.388(3) . ?
C37 C38 1.535(3) . ?
C37 C40 1.536(3) . ?
C37 C39 1.539(3) . ?
C41 C42 1.378(3) . ?
C41 C46 1.379(4) . ?
C42 C43 1.381(3) . ?
C43 C44 1.378(4) . ?
C44 C45 1.388(3) . ?
C45 C46 1.383(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652912
