#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/33/4503338.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_4503338
loop_
_publ_author_name
'Aburaya, Kazuaki'
'Nakano, Kazunori'
'Sada, Kazuki'
'Yoswathananont, Nungruethai'
'Shigesato, Masashi'
'Hisaki, Ichiro'
'Tohnai, Norimitsu'
'Miyata, Mikiji'
_publ_section_title
;
 Importance of Weak Hydrogen Bonds in the Formation of Cholamide Inclusion
 Crystals with Aromatic Guests
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1013
_journal_paper_doi               10.1021/cg701011r
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C31 H47 I O5'
_chemical_formula_weight         626.61
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 109.886(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.099(2)
_cell_length_b                   8.1616(9)
_cell_length_c                   16.377(2)
_cell_measurement_reflns_used    3025
_cell_measurement_temperature    203.2
_cell_measurement_theta_max      65.8
_cell_measurement_theta_min      5.4
_cell_volume                     1520.8(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.9111
_diffrn_measured_fraction_theta_max 0.9111
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.087
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5485
_diffrn_reflns_theta_full        67.93
_diffrn_reflns_theta_max         67.93
_exptl_absorpt_coefficient_mu    8.553
_exptl_absorpt_correction_T_max  0.435
_exptl_absorpt_correction_T_min  0.163
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Higashi, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.53
_refine_ls_abs_structure_Flack   0.04(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.568
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     335
_refine_ls_number_reflns         2715
_refine_ls_R_factor_gt           0.0795
_refine_ls_shift/su_max          0.0006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.05000(Max(Fo²,0) + 2Fc²)/3)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2015
_reflns_number_gt                1770
_reflns_number_total             2715
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            cg701011r-file002.cif
_cod_data_source_block           CA25
_cod_original_cell_volume        1520.7(3)
_cod_original_formula_sum        'C31 H47 I O5 '
_cod_database_code               4503338
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+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_calc_flag
I(1) I -0.9223(1) -0.334(3) 0.12596(7) 0.0986(4) Uani 1.00 d
O(1) O -1.1103(6) -0.278(3) -0.5991(5) 0.038(2) Uani 1.00 d
O(2) O -0.7593(6) -0.055(3) -0.3792(4) 0.037(2) Uani 1.00 d
O(3) O -0.6992(7) -0.588(3) -0.2883(4) 0.045(2) Uani 1.00 d
O(4) O -0.2875(9) -0.360(3) 0.1750(4) 0.059(2) Uani 1.00 d
O(5) O -0.2199(7) -0.607(3) 0.2184(4) 0.046(2) Uani 1.00 d
C(1) C -0.8292(9) -0.480(3) -0.5993(6) 0.030(2) Uani 1.00 d
C(2) C -0.9484(9) -0.458(3) -0.5869(8) 0.039(3) Uani 1.00 d
C(3) C -1.0018(8) -0.292(3) -0.6156(6) 0.032(2) Uani 1.00 d
C(4) C -0.9169(9) -0.165(3) -0.5660(7) 0.027(2) Uani 1.00 d
C(5) C -0.7917(9) -0.181(3) -0.5710(6) 0.033(2) Uani 1.00 d
C(6) C -0.710(1) -0.040(3) -0.5152(6) 0.043(3) Uani 1.00 d
C(7) C -0.667(1) -0.072(3) -0.4181(6) 0.035(2) Uani 1.00 d
C(8) C -0.6143(9) -0.245(3) -0.3940(6) 0.032(2) Uani 1.00 d
C(9) C -0.6948(9) -0.373(3) -0.4448(5) 0.030(2) Uani 1.00 d
C(10) C -0.7356(8) -0.352(3) -0.5463(5) 0.029(2) Uani 1.00 d
C(11) C -0.639(1) -0.541(3) -0.4134(6) 0.036(3) Uani 1.00 d
C(12) C -0.5952(10) -0.576(3) -0.3140(6) 0.037(3) Uani 1.00 d
C(13) C -0.513(1) -0.444(3) -0.2634(6) 0.034(2) Uani 1.00 d
C(14) C -0.5764(9) -0.276(3) -0.2943(5) 0.027(2) Uani 1.00 d
C(15) C -0.496(1) -0.152(3) -0.2337(8) 0.040(3) Uani 1.00 d
C(16) C -0.4478(10) -0.245(3) -0.1454(7) 0.038(3) Uani 1.00 d
C(17) C -0.4887(9) -0.428(3) -0.1624(7) 0.037(2) Uani 1.00 d
C(18) C -0.397(1) -0.457(3) -0.2833(6) 0.038(3) Uani 1.00 d
C(19) C -0.6325(10) -0.367(3) -0.5819(6) 0.038(3) Uani 1.00 d
C(20) C -0.3946(10) -0.532(3) -0.0981(6) 0.036(2) Uani 1.00 d
C(21) C -0.425(1) -0.706(3) -0.1159(7) 0.067(4) Uani 1.00 d
C(22) C -0.377(1) -0.489(3) -0.0018(6) 0.045(3) Uani 1.00 d
C(23) C -0.269(1) -0.558(3) 0.0664(5) 0.051(3) Uani 1.00 d
C(24) C -0.2617(10) -0.497(3) 0.1577(6) 0.038(2) Uani 1.00 d
C(25) C -0.973(1) -0.375(3) -0.1532(9) 0.064(4) Uani 1.00 d
C(26) C -0.984(1) -0.339(4) -0.0723(8) 0.059(3) Uani 1.00 d
C(27) C -0.908(1) -0.400(3) 0.0019(9) 0.067(3) Uani 1.00 d
C(28) C -0.817(1) -0.495(3) 0.002(1) 0.079(4) Uani 1.00 d
C(29) C -0.805(1) -0.534(4) -0.078(1) 0.083(5) Uani 1.00 d
C(30) C -0.880(1) -0.471(4) -0.153(1) 0.080(5) Uani 1.00 d
C(31) C -1.063(1) -0.318(4) -0.2410(7) 0.060(3) Uani 1.00 d
H(1) H -0.8008 -0.5894 -0.5810 0.0361 Uiso 1.00 calc
H(2) H -0.8401 -0.4698 -0.6593 0.0361 Uiso 1.00 calc
H(3) H -1.0010 -0.5421 -0.6198 0.0471 Uiso 1.00 calc
H(4) H -0.9380 -0.4744 -0.5271 0.0471 Uiso 1.00 calc
H(5) H -1.0161 -0.2805 -0.6759 0.0382 Uiso 1.00 calc
H(6) H -0.9471 -0.0626 -0.5882 0.0325 Uiso 1.00 calc
H(7) H -0.9109 -0.1747 -0.5068 0.0325 Uiso 1.00 calc
H(8) H -0.7984 -0.1646 -0.6299 0.0393 Uiso 1.00 calc
H(9) H -0.6433 -0.0324 -0.5331 0.0512 Uiso 1.00 calc
H(10) H -0.7531 0.0568 -0.5263 0.0512 Uiso 1.00 calc
H(11) H -0.6072 0.0037 -0.3913 0.0415 Uiso 1.00 calc
H(12) H -0.5453 -0.2518 -0.4091 0.0381 Uiso 1.00 calc
H(13) H -0.7638 -0.3691 -0.4295 0.0364 Uiso 1.00 calc
H(14) H -0.6957 -0.6243 -0.4407 0.0431 Uiso 1.00 calc
H(15) H -0.5731 -0.5541 -0.4320 0.0431 Uiso 1.00 calc
H(16) H -0.5552 -0.6804 -0.3032 0.0450 Uiso 1.00 calc
H(17) H -0.6467 -0.2816 -0.2805 0.0325 Uiso 1.00 calc
H(18) H -0.4344 -0.1234 -0.2537 0.0485 Uiso 1.00 calc
H(19) H -0.5393 -0.0598 -0.2285 0.0485 Uiso 1.00 calc
H(20) H -0.3645 -0.2412 -0.1238 0.0459 Uiso 1.00 calc
H(21) H -0.4782 -0.1990 -0.1046 0.0459 Uiso 1.00 calc
H(22) H -0.5608 -0.4433 -0.1518 0.0447 Uiso 1.00 calc
H(23) H -0.3624 -0.5635 -0.2657 0.0453 Uiso 1.00 calc
H(24) H -0.4130 -0.4457 -0.3439 0.0453 Uiso 1.00 calc
H(25) H -0.3440 -0.3759 -0.2526 0.0453 Uiso 1.00 calc
H(26) H -0.5948 -0.4718 -0.5654 0.0463 Uiso 1.00 calc
H(27) H -0.6622 -0.3610 -0.6434 0.0463 Uiso 1.00 calc
H(28) H -0.5780 -0.2833 -0.5586 0.0463 Uiso 1.00 calc
H(29) H -0.3228 -0.5151 -0.1077 0.0431 Uiso 1.00 calc
H(30) H -0.4996 -0.7292 -0.1104 0.0797 Uiso 1.00 calc
H(31) H -0.4282 -0.7343 -0.1732 0.0797 Uiso 1.00 calc
H(32) H -0.3671 -0.7742 -0.0755 0.0797 Uiso 1.00 calc
H(33) H -0.3723 -0.3752 0.0034 0.0543 Uiso 1.00 calc
H(34) H -0.4433 -0.5295 0.0104 0.0543 Uiso 1.00 calc
H(35) H -0.2739 -0.6762 0.0652 0.0611 Uiso 1.00 calc
H(36) H -0.2012 -0.5259 0.0548 0.0611 Uiso 1.00 calc
H(37) H -1.1424 -0.1741 -0.6154 0.0463 Uiso 1.00 calc
H(38) H -0.8027 0.0449 -0.3835 0.1195 Uiso 1.00 calc
H(39) H -0.6781 -0.6400 -0.2322 0.0540 Uiso 1.00 calc
H(40) H -0.2117 -0.5841 0.2769 0.0556 Uiso 1.00 calc
H(41) H -1.0472 -0.2740 -0.0701 0.0713 Uiso 1.00 calc
H(42) H -0.7618 -0.5371 0.0550 0.0950 Uiso 1.00 calc
H(43) H -0.7435 -0.6073 -0.0805 0.0986 Uiso 1.00 calc
H(44) H -0.8678 -0.4972 -0.2061 0.0955 Uiso 1.00 calc
H(45) H -1.1246 -0.2616 -0.2306 0.0725 Uiso 1.00 calc
H(46) H -1.0254 -0.2525 -0.2704 0.0725 Uiso 1.00 calc
H(47) H -1.0952 -0.4140 -0.2760 0.0725 Uiso 1.00 calc
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.018 0.009
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
O O 0.049 0.032
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
I I -0.326 6.836
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C(2) C(1) C(10) 112(1) 1_555 1_555 yes
C(1) C(2) C(3) 112(1) 1_555 1_555 yes
O(1) C(3) C(2) 109(1) 1_555 1_555 yes
O(1) C(3) C(4) 110(1) 1_555 1_555 yes
C(2) C(3) C(4) 108.3(9) 1_555 1_555 yes
C(3) C(4) C(5) 114(1) 1_555 1_555 yes
C(4) C(5) C(6) 109(1) 1_555 1_555 yes
C(4) C(5) C(10) 114(1) 1_555 1_555 yes
C(6) C(5) C(10) 111(1) 1_555 1_555 yes
C(5) C(6) C(7) 113(1) 1_555 1_555 yes
O(2) C(7) C(6) 113(1) 1_555 1_555 yes
O(2) C(7) C(8) 106(1) 1_555 1_555 yes
C(6) C(7) C(8) 112(1) 1_555 1_555 yes
C(7) C(8) C(9) 111.6(10) 1_555 1_555 yes
C(7) C(8) C(14) 111.5(10) 1_555 1_555 yes
C(9) C(8) C(14) 112(1) 1_555 1_555 yes
C(8) C(9) C(10) 115(1) 1_555 1_555 yes
C(8) C(9) C(11) 108(1) 1_555 1_555 yes
C(10) C(9) C(11) 113(1) 1_555 1_555 yes
C(1) C(10) C(5) 106.7(9) 1_555 1_555 yes
C(1) C(10) C(9) 114(1) 1_555 1_555 yes
C(1) C(10) C(19) 105(1) 1_555 1_555 yes
C(5) C(10) C(9) 109(1) 1_555 1_555 yes
C(5) C(10) C(19) 108(1) 1_555 1_555 yes
C(9) C(10) C(19) 112.6(10) 1_555 1_555 yes
C(9) C(11) C(12) 117(1) 1_555 1_555 yes
O(3) C(12) C(11) 107(1) 1_555 1_555 yes
O(3) C(12) C(13) 111(1) 1_555 1_555 yes
C(11) C(12) C(13) 111(1) 1_555 1_555 yes
C(12) C(13) C(14) 106.5(9) 1_555 1_555 yes
C(12) C(13) C(17) 118(1) 1_555 1_555 yes
C(12) C(13) C(18) 108(1) 1_555 1_555 yes
C(14) C(13) C(17) 99(1) 1_555 1_555 yes
C(14) C(13) C(18) 111(1) 1_555 1_555 yes
C(17) C(13) C(18) 111(1) 1_555 1_555 yes
C(8) C(14) C(13) 114.8(9) 1_555 1_555 yes
C(8) C(14) C(15) 118(1) 1_555 1_555 yes
C(13) C(14) C(15) 103.7(10) 1_555 1_555 yes
C(14) C(15) C(16) 103(1) 1_555 1_555 yes
C(15) C(16) C(17) 107(1) 1_555 1_555 yes
C(13) C(17) C(16) 101(1) 1_555 1_555 yes
C(13) C(17) C(20) 120(1) 1_555 1_555 yes
C(16) C(17) C(20) 106(1) 1_555 1_555 yes
C(17) C(20) C(21) 108(1) 1_555 1_555 yes
C(17) C(20) C(22) 113(1) 1_555 1_555 yes
C(21) C(20) C(22) 110(1) 1_555 1_555 yes
C(20) C(22) C(23) 117(1) 1_555 1_555 yes
C(22) C(23) C(24) 110(1) 1_555 1_555 yes
O(4) C(24) O(5) 120(1) 1_555 1_555 yes
O(4) C(24) C(23) 125(1) 1_555 1_555 yes
O(5) C(24) C(23) 113(1) 1_555 1_555 yes
C(26) C(25) C(30) 117(1) 1_555 1_555 yes
C(26) C(25) C(31) 122(1) 1_555 1_555 yes
C(30) C(25) C(31) 119(1) 1_555 1_555 yes
C(25) C(26) C(27) 120(1) 1_555 1_555 yes
I(1) C(27) C(26) 120(1) 1_555 1_555 yes
I(1) C(27) C(28) 117(1) 1_555 1_555 yes
C(26) C(27) C(28) 121(2) 1_555 1_555 yes
C(27) C(28) C(29) 117(1) 1_555 1_555 yes
C(28) C(29) C(30) 120(1) 1_555 1_555 yes
C(25) C(30) C(29) 121(1) 1_555 1_555 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
I(1) C(27) 2.17(2) yes
O(1) C(3) 1.43(2) yes
O(2) C(7) 1.47(2) yes
O(3) C(12) 1.46(2) yes
O(4) C(24) 1.22(2) yes
O(5) C(24) 1.31(2) yes
C(1) C(2) 1.53(2) yes
C(1) C(10) 1.57(2) yes
C(2) C(3) 1.51(2) yes
C(3) C(4) 1.49(2) yes
C(4) C(5) 1.55(2) yes
C(5) C(6) 1.59(2) yes
C(5) C(10) 1.55(2) yes
C(6) C(7) 1.52(2) yes
C(7) C(8) 1.54(2) yes
C(8) C(9) 1.48(2) yes
C(8) C(14) 1.56(1) yes
C(9) C(10) 1.58(1) yes
C(9) C(11) 1.54(2) yes
C(10) C(19) 1.55(2) yes
C(11) C(12) 1.56(2) yes
C(12) C(13) 1.51(2) yes
C(13) C(14) 1.57(2) yes
C(13) C(17) 1.58(2) yes
C(13) C(18) 1.55(2) yes
C(14) C(15) 1.52(2) yes
C(15) C(16) 1.56(2) yes
C(16) C(17) 1.57(2) yes
C(17) C(20) 1.52(2) yes
C(20) C(21) 1.48(2) yes
C(20) C(22) 1.56(2) yes
C(22) C(23) 1.51(2) yes
C(23) C(24) 1.55(2) yes
C(25) C(26) 1.41(2) yes
C(25) C(30) 1.37(3) yes
C(25) C(31) 1.55(2) yes
C(26) C(27) 1.35(2) yes
C(27) C(28) 1.35(3) yes
C(28) C(29) 1.41(3) yes
C(29) C(30) 1.35(3) yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
O(1) O(2) 2.71(1) 2_344
O(1) O(3) 2.87(1) 2_354
O(2) O(5) 2.76(1) 2_455
O(2) C(2) 3.48(2) 2_354
O(2) O(4) 3.57(1) 2_455
O(2) C(24) 3.58(1) 2_455
O(2) C(3) 3.58(2) 2_354
O(3) O(4) 2.93(2) 2_445
O(4) C(29) 3.47(2) 2_455
O(4) C(21) 3.51(2) 2_455
O(5) C(14) 3.41(2) 2_445
O(5) C(30) 3.51(3) 2_445
O(5) C(15) 3.55(2) 2_445
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
I(1) C(27) C(26) C(25) 177(1) 1_555 1_555 1_555 1_555 yes
I(1) C(27) C(28) C(29) -178(1) 1_555 1_555 1_555 1_555 yes
O(1) C(3) C(2) C(1) -177(1) 1_555 1_555 1_555 1_555 yes
O(1) C(3) C(4) C(5) 173.4(9) 1_555 1_555 1_555 1_555 yes
O(2) C(7) C(6) C(5) -71(1) 1_555 1_555 1_555 1_555 yes
O(2) C(7) C(8) C(9) 73(1) 1_555 1_555 1_555 1_555 yes
O(2) C(7) C(8) C(14) -52(1) 1_555 1_555 1_555 1_555 yes
O(3) C(12) C(11) C(9) 68(1) 1_555 1_555 1_555 1_555 yes
O(3) C(12) C(13) C(14) -68(1) 1_555 1_555 1_555 1_555 yes
O(3) C(12) C(13) C(17) 42(1) 1_555 1_555 1_555 1_555 yes
O(3) C(12) C(13) C(18) 171(1) 1_555 1_555 1_555 1_555 yes
O(4) C(24) C(23) C(22) -38(2) 1_555 1_555 1_555 1_555 yes
O(5) C(24) C(23) C(22) 144(1) 1_555 1_555 1_555 1_555 yes
C(1) C(2) C(3) C(4) -57(1) 1_555 1_555 1_555 1_555 yes
C(1) C(10) C(5) C(4) 49(1) 1_555 1_555 1_555 1_555 yes
C(1) C(10) C(5) C(6) 174(1) 1_555 1_555 1_555 1_555 yes
C(1) C(10) C(9) C(8) -175(1) 1_555 1_555 1_555 1_555 yes
C(1) C(10) C(9) C(11) 59(1) 1_555 1_555 1_555 1_555 yes
C(2) C(1) C(10) C(5) -53(1) 1_555 1_555 1_555 1_555 yes
C(2) C(1) C(10) C(9) 67(1) 1_555 1_555 1_555 1_555 yes
C(2) C(1) C(10) C(19) -167(1) 1_555 1_555 1_555 1_555 yes
C(2) C(3) C(4) C(5) 53(1) 1_555 1_555 1_555 1_555 yes
C(3) C(2) C(1) C(10) 60(1) 1_555 1_555 1_555 1_555 yes
C(3) C(4) C(5) C(6) -179.6(10) 1_555 1_555 1_555 1_555 yes
C(3) C(4) C(5) C(10) -53(1) 1_555 1_555 1_555 1_555 yes
C(4) C(5) C(6) C(7) 77(1) 1_555 1_555 1_555 1_555 yes
C(4) C(5) C(10) C(9) -75(1) 1_555 1_555 1_555 1_555 yes
C(4) C(5) C(10) C(19) 162(1) 1_555 1_555 1_555 1_555 yes
C(5) C(6) C(7) C(8) 49(1) 1_555 1_555 1_555 1_555 yes
C(5) C(10) C(9) C(8) -55(1) 1_555 1_555 1_555 1_555 yes
C(5) C(10) C(9) C(11) 179(1) 1_555 1_555 1_555 1_555 yes
C(6) C(5) C(10) C(9) 50(1) 1_555 1_555 1_555 1_555 yes
C(6) C(5) C(10) C(19) -72(1) 1_555 1_555 1_555 1_555 yes
C(6) C(7) C(8) C(9) -51(1) 1_555 1_555 1_555 1_555 yes
C(6) C(7) C(8) C(14) -177(1) 1_555 1_555 1_555 1_555 yes
C(7) C(6) C(5) C(10) -50(1) 1_555 1_555 1_555 1_555 yes
C(7) C(8) C(9) C(10) 55(1) 1_555 1_555 1_555 1_555 yes
C(7) C(8) C(9) C(11) -177.0(10) 1_555 1_555 1_555 1_555 yes
C(7) C(8) C(14) C(13) -175(1) 1_555 1_555 1_555 1_555 yes
C(7) C(8) C(14) C(15) -52(1) 1_555 1_555 1_555 1_555 yes
C(8) C(9) C(10) C(19) 64(1) 1_555 1_555 1_555 1_555 yes
C(8) C(9) C(11) C(12) 51(1) 1_555 1_555 1_555 1_555 yes
C(8) C(14) C(13) C(12) -56(1) 1_555 1_555 1_555 1_555 yes
C(8) C(14) C(13) C(17) 179(1) 1_555 1_555 1_555 1_555 yes
C(8) C(14) C(13) C(18) 61(1) 1_555 1_555 1_555 1_555 yes
C(8) C(14) C(15) C(16) -163(1) 1_555 1_555 1_555 1_555 yes
C(9) C(8) C(14) C(13) 58(1) 1_555 1_555 1_555 1_555 yes
C(9) C(8) C(14) C(15) -178(1) 1_555 1_555 1_555 1_555 yes
C(9) C(11) C(12) C(13) -53(1) 1_555 1_555 1_555 1_555 yes
C(10) C(9) C(8) C(14) -178(1) 1_555 1_555 1_555 1_555 yes
C(10) C(9) C(11) C(12) -179(1) 1_555 1_555 1_555 1_555 yes
C(11) C(9) C(8) C(14) -51(1) 1_555 1_555 1_555 1_555 yes
C(11) C(9) C(10) C(19) -60(1) 1_555 1_555 1_555 1_555 yes
C(11) C(12) C(13) C(14) 51(1) 1_555 1_555 1_555 1_555 yes
C(11) C(12) C(13) C(17) 162(1) 1_555 1_555 1_555 1_555 yes
C(11) C(12) C(13) C(18) -69(1) 1_555 1_555 1_555 1_555 yes
C(12) C(13) C(14) C(15) 173(1) 1_555 1_555 1_555 1_555 yes
C(12) C(13) C(17) C(16) -157(1) 1_555 1_555 1_555 1_555 yes
C(12) C(13) C(17) C(20) 85(1) 1_555 1_555 1_555 1_555 yes
C(13) C(14) C(15) C(16) -35(1) 1_555 1_555 1_555 1_555 yes
C(13) C(17) C(16) C(15) 22(1) 1_555 1_555 1_555 1_555 yes
C(13) C(17) C(20) C(21) -61(1) 1_555 1_555 1_555 1_555 yes
C(13) C(17) C(20) C(22) 175(1) 1_555 1_555 1_555 1_555 yes
C(14) C(13) C(17) C(16) -42(1) 1_555 1_555 1_555 1_555 yes
C(14) C(13) C(17) C(20) -159(1) 1_555 1_555 1_555 1_555 yes
C(14) C(15) C(16) C(17) 7(1) 1_555 1_555 1_555 1_555 yes
C(15) C(14) C(13) C(17) 49(1) 1_555 1_555 1_555 1_555 yes
C(15) C(14) C(13) C(18) -68(1) 1_555 1_555 1_555 1_555 yes
C(15) C(16) C(17) C(20) 149(1) 1_555 1_555 1_555 1_555 yes
C(16) C(17) C(13) C(18) 75(1) 1_555 1_555 1_555 1_555 yes
C(16) C(17) C(20) C(21) -175(1) 1_555 1_555 1_555 1_555 yes
C(16) C(17) C(20) C(22) 60(1) 1_555 1_555 1_555 1_555 yes
C(17) C(20) C(22) C(23) -167(1) 1_555 1_555 1_555 1_555 yes
C(18) C(13) C(17) C(20) -41(1) 1_555 1_555 1_555 1_555 yes
C(20) C(22) C(23) C(24) 177(1) 1_555 1_555 1_555 1_555 yes
C(21) C(20) C(22) C(23) 70(1) 1_555 1_555 1_555 1_555 yes
C(25) C(26) C(27) C(28) 0(3) 1_555 1_555 1_555 1_555 yes
C(25) C(30) C(29) C(28) -3(3) 1_555 1_555 1_555 1_555 yes
C(26) C(25) C(30) C(29) 2(3) 1_555 1_555 1_555 1_555 yes
C(26) C(27) C(28) C(29) -1(3) 1_555 1_555 1_555 1_555 yes
C(27) C(26) C(25) C(30) -1(3) 1_555 1_555 1_555 1_555 yes
C(27) C(26) C(25) C(31) 176(1) 1_555 1_555 1_555 1_555 yes
C(27) C(28) C(29) C(30) 3(3) 1_555 1_555 1_555 1_555 yes
C(29) C(30) C(25) C(31) -174(2) 1_555 1_555 1_555 1_555 yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139145205
