#------------------------------------------------------------------------------
#$Date: 2025-08-22 12:33:34 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301861 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/11/7151154.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_7151154
loop_
_publ_author_name
'Tripoli, Regis'
'Cayzer, Tory N.'
'Willis, Anthony C.'
'Sherburn, Michael S.'
'Paddon-Row, Michael N.'
_publ_section_title
;
 Stereocontrol of intramolecular Diels--Alder reactions by an allylic
 diphenylcyclopropyl group
;
_journal_issue                   16
_journal_name_full               'Organic &  Biomolecular Chemistry'
_journal_page_first              2606
_journal_paper_doi               10.1039/b708324f
_journal_volume                  5
_journal_year                    2007
_chemical_absolute_configuration unk
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C25 H24 O4 '
_chemical_formula_sum            'C25 H24 O4'
_chemical_formula_weight         388.46
_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
_audit_creation_date             04-14-04
_audit_creation_method           CRYSTALS_ver_12-03-99
_audit_update_record
;
2004-04-14 - Report on C25 H24 O4
by Anthony C. Willis
for Regis Tripoli and Mick Sherburn
2004-04-14 - passes checkcif tests with minor warnings
;
_cell_angle_alpha                90
_cell_angle_beta                 91.3965(17)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.0190(4)
_cell_length_b                   7.6264(3)
_cell_length_c                   12.1306(5)
_cell_measurement_reflns_used    38388
_cell_measurement_temperature    200
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     1019.10(7)
_computing_cell_refinement
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
COLLECT (Nonius BV, 1997)
;
_computing_data_reduction
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_molecular_graphics
;
CAMERON (Watkin et al 1996)
;
_computing_publication_material
;
CRYSTALS (Watkin et al 2003)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al 2003)
;
_computing_structure_solution
;
SIR92 (Altomare et al, 1994)
;
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
;
Nonius Kappa CCD
;
_diffrn_measurement_method       ' φ and ω scans with CCD '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12952
_diffrn_reflns_theta_full        25.061
_diffrn_reflns_theta_max         25.061
_diffrn_reflns_theta_min         3.155
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.983
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
via Gaussian method (Coppens, 1970) implemented in maXus (2000)
;
_exptl_crystal_colour            ' colourless '
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' needle '
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.14
_refine_diff_density_min         -0.15
_refine_ls_abs_structure_details
;
Not determined.
The enantiomer has been assigned arbitrarily.
;
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0875
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         1460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.000197
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
0.527 0.278 0.218
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0391
_refine_ls_wR_factor_gt          0.0391
_refine_ls_wR_factor_ref         0.0391
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                1460
_reflns_number_total             1943
_reflns_threshold_expression     I>1.5u(I)
_cod_data_source_file            b708324f.txt
_cod_data_source_block           mss041
_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 
;
_cod_original_sg_symbol_H-M      'P 1 21 1 '
_cod_original_formula_sum        ' C25 H24 O4 '
_cod_database_code               7151154
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
O2 O 0.6669(2) 0.1496(4) 0.4334(2) 0.0630 1.0000 Uani . . . . . .
O10 O 0.5204(3) -0.0523(4) 0.4175(2) 0.0644 1.0000 Uani . . . . . .
O12 O 0.3673(2) 0.1220(4) 0.07235(19) 0.0618 1.0000 Uani . . . . . .
O13 O 0.5284(2) 0.0302(3) 0.17161(17) 0.0537 1.0000 Uani . . . . . .
C1 C 0.6847(3) 0.3334(6) 0.4023(3) 0.0581 1.0000 Uani . . . . . .
C3 C 0.5543(3) 0.0937(5) 0.3996(3) 0.0530 1.0000 Uani . . . . . .
C4 C 0.4895(3) 0.2459(5) 0.3455(2) 0.0403 1.0000 Uani . . . . . .
C5 C 0.3904(3) 0.2234(4) 0.2590(2) 0.0375 1.0000 Uani . . . . . .
C6 C 0.3412(3) 0.4081(4) 0.2261(3) 0.0392 1.0000 Uani . . . . . .
C7 C 0.4343(3) 0.5526(5) 0.2388(3) 0.0492 1.0000 Uani . . . . . .
C8 C 0.5482(3) 0.5350(5) 0.2757(3) 0.0515 1.0000 Uani . . . . . .
C9 C 0.5940(3) 0.3569(5) 0.3061(3) 0.0454 1.0000 Uani . . . . . .
C11 C 0.4263(3) 0.1227(4) 0.1571(3) 0.0415 1.0000 Uani . . . . . .
C14 C 0.5659(4) -0.0733(5) 0.0778(3) 0.0609 1.0000 Uani . . . . . .
C15 C 0.2285(3) 0.4584(4) 0.2890(3) 0.0389 1.0000 Uani . . . . . .
C16 C 0.1100(3) 0.3670(4) 0.2639(3) 0.0426 1.0000 Uani . . . . . .
C17 C 0.1256(3) 0.5568(4) 0.2313(2) 0.0381 1.0000 Uani . . . . . .
C18 C 0.0601(3) 0.6927(4) 0.2969(2) 0.0386 1.0000 Uani . . . . . .
C19 C 0.1237(3) 0.8225(5) 0.3546(3) 0.0489 1.0000 Uani . . . . . .
C20 C 0.0627(4) 0.9515(5) 0.4132(3) 0.0581 1.0000 Uani . . . . . .
C21 C -0.0632(4) 0.9496(5) 0.4150(3) 0.0598 1.0000 Uani . . . . . .
C22 C -0.1273(3) 0.8213(5) 0.3589(3) 0.0572 1.0000 Uani . . . . . .
C23 C -0.0665(3) 0.6936(5) 0.2993(3) 0.0475 1.0000 Uani . . . . . .
C24 C 0.1357(3) 0.6014(4) 0.1100(2) 0.0372 1.0000 Uani . . . . . .
C25 C 0.1944(3) 0.7551(4) 0.0784(2) 0.0411 1.0000 Uani . . . . . .
C26 C 0.2060(3) 0.7975(5) -0.0325(3) 0.0465 1.0000 Uani . . . . . .
C27 C 0.1568(3) 0.6888(5) -0.1130(3) 0.0485 1.0000 Uani . . . . . .
C28 C 0.0961(3) 0.5389(6) -0.0837(3) 0.0518 1.0000 Uani . . . . . .
C29 C 0.0863(3) 0.4941(5) 0.0275(3) 0.0452 1.0000 Uani . . . . . .
H11 H 0.7697(3) 0.3542(6) 0.3784(3) 0.0698 1.0000 Uiso R . . . . .
H12 H 0.6659(3) 0.4142(6) 0.4645(3) 0.0698 1.0000 Uiso R . . . . .
H41 H 0.4528(3) 0.3145(5) 0.4066(2) 0.0486 1.0000 Uiso R . . . . .
H51 H 0.3265(3) 0.1491(4) 0.2930(2) 0.0452 1.0000 Uiso R . . . . .
H61 H 0.3196(3) 0.3963(4) 0.1459(3) 0.0470 1.0000 Uiso R . . . . .
H71 H 0.4075(3) 0.6734(5) 0.2173(3) 0.0589 1.0000 Uiso R . . . . .
H81 H 0.6024(3) 0.6397(5) 0.2832(3) 0.0621 1.0000 Uiso R . . . . .
H91 H 0.6334(3) 0.3084(5) 0.2392(3) 0.0546 1.0000 Uiso R . . . . .
H141 H 0.6429(4) -0.1368(5) 0.0972(3) 0.0739 1.0000 Uiso R . . . . .
H142 H 0.5795(4) 0.0060(5) 0.0136(3) 0.0739 1.0000 Uiso R . . . . .
H143 H 0.5010(4) -0.1602(5) 0.0579(3) 0.0739 1.0000 Uiso R . . . . .
H151 H 0.2519(3) 0.4878(4) 0.3670(3) 0.0467 1.0000 Uiso R . . . . .
H161 H 0.0549(3) 0.3355(4) 0.3251(3) 0.0509 1.0000 Uiso R . . . . .
H162 H 0.1057(3) 0.2739(4) 0.2058(3) 0.0509 1.0000 Uiso R . . . . .
H191 H 0.2144(3) 0.8233(5) 0.3540(3) 0.0590 1.0000 Uiso R . . . . .
H201 H 0.1094(4) 1.0448(5) 0.4536(3) 0.0695 1.0000 Uiso R . . . . .
H211 H -0.1075(4) 1.0413(5) 0.4572(3) 0.0714 1.0000 Uiso R . . . . .
H221 H -0.2180(3) 0.8198(5) 0.3608(3) 0.0689 1.0000 Uiso R . . . . .
H231 H -0.1140(3) 0.6019(5) 0.2580(3) 0.0570 1.0000 Uiso R . . . . .
H251 H 0.2286(3) 0.8359(4) 0.1361(2) 0.0495 1.0000 Uiso R . . . . .
H261 H 0.2498(3) 0.9066(5) -0.0539(3) 0.0556 1.0000 Uiso R . . . . .
H271 H 0.1651(3) 0.7193(5) -0.1926(3) 0.0584 1.0000 Uiso R . . . . .
H281 H 0.0592(3) 0.4615(6) -0.1420(3) 0.0620 1.0000 Uiso R . . . . .
H291 H 0.0435(3) 0.3837(5) 0.0480(3) 0.0543 1.0000 Uiso R . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
'C ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 International_Tables_Vol_IV_Table_2.2B
'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 International_Tables_Vol_IV_Table_2.2B
'O ' 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 International_Tables_Vol_IV_Table_2.2B
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.020
-1 0 0 0.030
0 1 0 0.120
0 0 1 0.060
0 0 -1 0.080
0 1 -2 0.090
0 1 3 0.068
0 -3 2 0.134
0 -1 -1 0.155
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 . O2 . C3 . 110.3(3) yes
C11 . O13 . C14 . 116.0(3) yes
O2 . C1 . C9 . 102.7(3) yes
O2 . C1 . H11 . 111.017 no
C9 . C1 . H11 . 111.037 no
O2 . C1 . H12 . 111.318 no
C9 . C1 . H12 . 111.144 no
H11 . C1 . H12 . 109.467 no
O2 . C3 . O10 . 121.4(3) yes
O2 . C3 . C4 . 107.9(3) yes
O10 . C3 . C4 . 130.6(4) yes
C3 . C4 . C5 . 122.9(3) yes
C3 . C4 . C9 . 102.3(3) yes
C5 . C4 . C9 . 112.8(3) yes
C3 . C4 . H41 . 106.057 no
C5 . C4 . H41 . 106.049 no
C9 . C4 . H41 . 105.412 no
C4 . C5 . C6 . 108.5(3) yes
C4 . C5 . C11 . 115.3(3) yes
C6 . C5 . C11 . 110.2(2) yes
C4 . C5 . H51 . 106.467 no
C6 . C5 . H51 . 111.950 no
C11 . C5 . H51 . 104.442 no
C5 . C6 . C7 . 113.8(3) yes
C5 . C6 . C15 . 112.5(3) yes
C7 . C6 . C15 . 109.0(3) yes
C5 . C6 . H61 . 103.958 no
C7 . C6 . H61 . 108.020 no
C15 . C6 . H61 . 109.409 no
C6 . C7 . C8 . 126.4(3) yes
C6 . C7 . H71 . 116.746 no
C8 . C7 . H71 . 116.850 no
C7 . C8 . C9 . 119.1(3) yes
C7 . C8 . H81 . 120.458 no
C9 . C8 . H81 . 120.457 no
C1 . C9 . C4 . 100.4(3) yes
C1 . C9 . C8 . 120.4(3) yes
C4 . C9 . C8 . 109.4(3) yes
C1 . C9 . H91 . 106.669 no
C4 . C9 . H91 . 113.430 no
C8 . C9 . H91 . 106.718 no
C5 . C11 . O13 . 113.3(3) yes
C5 . C11 . O12 . 123.6(3) yes
O13 . C11 . O12 . 123.0(3) yes
O13 . C14 . H141 . 109.509 no
O13 . C14 . H142 . 109.403 no
H141 . C14 . H142 . 109.476 no
O13 . C14 . H143 . 109.488 no
H141 . C14 . H143 . 109.476 no
H142 . C14 . H143 . 109.476 no
C6 . C15 . C16 . 119.8(3) yes
C6 . C15 . C17 . 120.2(3) yes
C16 . C15 . C17 . 60.0(2) yes
C6 . C15 . H151 . 109.587 no
C16 . C15 . H151 . 119.899 no
C17 . C15 . H151 . 119.920 no
C15 . C16 . C17 . 60.4(2) yes
C15 . C16 . H161 . 120.022 no
C17 . C16 . H161 . 119.966 no
C15 . C16 . H162 . 119.829 no
C17 . C16 . H162 . 119.929 no
H161 . C16 . H162 . 109.467 no
C15 . C17 . C16 . 59.6(2) yes
C15 . C17 . C18 . 117.4(3) yes
C16 . C17 . C18 . 117.6(3) yes
C15 . C17 . C24 . 119.1(3) yes
C16 . C17 . C24 . 118.7(3) yes
C18 . C17 . C24 . 114.0(2) yes
C17 . C18 . C19 . 121.0(3) yes
C17 . C18 . C23 . 120.5(3) yes
C19 . C18 . C23 . 118.5(3) yes
C18 . C19 . C20 . 121.0(3) yes
C18 . C19 . H191 . 119.460 no
C20 . C19 . H191 . 119.561 no
C19 . C20 . C21 . 119.7(4) yes
C19 . C20 . H201 . 120.175 no
C21 . C20 . H201 . 120.168 no
C20 . C21 . C22 . 120.0(3) yes
C20 . C21 . H211 . 120.055 no
C22 . C21 . H211 . 119.954 no
C21 . C22 . C23 . 120.4(3) yes
C21 . C22 . H221 . 119.810 no
C23 . C22 . H221 . 119.790 no
C18 . C23 . C22 . 120.5(4) yes
C18 . C23 . H231 . 119.790 no
C22 . C23 . H231 . 119.744 no
C17 . C24 . C25 . 120.0(3) yes
C17 . C24 . C29 . 121.9(3) yes
C25 . C24 . C29 . 118.1(3) yes
C24 . C25 . C26 . 120.9(3) yes
C24 . C25 . H251 . 119.559 no
C26 . C25 . H251 . 119.493 no
C25 . C26 . C27 . 120.0(3) yes
C25 . C26 . H261 . 120.015 no
C27 . C26 . H261 . 119.992 no
C26 . C27 . C28 . 120.1(3) yes
C26 . C27 . H271 . 119.970 no
C28 . C27 . H271 . 119.946 no
C27 . C28 . C29 . 120.1(3) yes
C27 . C28 . H281 . 119.997 no
C29 . C28 . H281 . 119.916 no
C28 . C29 . C24 . 120.8(3) yes
C28 . C29 . H291 . 119.599 no
C24 . C29 . H291 . 119.604 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O2 . C1 . 1.466(5) yes
O2 . C3 . 1.367(5) yes
O10 . C3 . 1.196(5) yes
O12 . C11 . 1.203(4) yes
O13 . C11 . 1.336(4) yes
O13 . C14 . 1.454(4) yes
C1 . C9 . 1.529(5) yes
C1 . H11 . 1.000 no
C1 . H12 . 1.000 no
C3 . C4 . 1.505(5) yes
C4 . C5 . 1.506(4) yes
C4 . C9 . 1.516(5) yes
C4 . H41 . 1.000 no
C5 . C6 . 1.557(4) yes
C5 . C11 . 1.515(4) yes
C5 . H51 . 1.000 no
C6 . C7 . 1.511(5) yes
C6 . C15 . 1.523(4) yes
C6 . H61 . 1.000 no
C7 . C8 . 1.329(5) yes
C7 . H71 . 1.000 no
C8 . C9 . 1.492(5) yes
C8 . H81 . 1.000 no
C9 . H91 . 1.000 no
C14 . H141 . 1.000 no
C14 . H142 . 1.000 no
C14 . H143 . 1.000 no
C15 . C16 . 1.505(4) yes
C15 . C17 . 1.517(4) yes
C15 . H151 . 1.000 no
C16 . C17 . 1.512(4) yes
C16 . H161 . 1.000 no
C16 . H162 . 1.000 no
C17 . C18 . 1.502(4) yes
C17 . C24 . 1.516(4) yes
C18 . C19 . 1.392(5) yes
C18 . C23 . 1.396(4) yes
C19 . C20 . 1.395(5) yes
C19 . H191 . 1.000 no
C20 . C21 . 1.388(5) yes
C20 . H201 . 1.000 no
C21 . C22 . 1.377(6) yes
C21 . H211 . 1.000 no
C22 . C23 . 1.393(5) yes
C22 . H221 . 1.000 no
C23 . H231 . 1.000 no
C24 . C25 . 1.397(4) yes
C24 . C29 . 1.393(4) yes
C25 . C26 . 1.392(4) yes
C25 . H251 . 1.000 no
C26 . C27 . 1.381(5) yes
C26 . H261 . 1.000 no
C27 . C28 . 1.376(5) yes
C27 . H271 . 1.000 no
C28 . C29 . 1.398(5) yes
C28 . H281 . 1.000 no
C29 . H291 . 1.000 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O2 C21 3.355(5) . 1_645 no
O2 C22 3.511(4) . 1_645 no
O2 O10 3.589(4) . 2_656 no
O10 C4 3.265(4) . 2_646 no
O10 C1 3.299(5) . 2_646 no
O12 C14 3.054(5) . 2_655 no
O12 C26 3.285(4) . 1_545 no
O12 C25 3.387(4) . 1_545 no
C1 C19 3.586(5) . 2_646 no
C26 C29 3.555(5) . 2 no
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O2 C1 C9 C4 . . . . 37.4(3) no
O2 C1 C9 C8 . . . . 157.3(3) no
O2 C3 C4 C5 . . . . 153.7(3) no
O2 C3 C4 C9 . . . . 25.8(3) no
O10 C3 O2 C1 . . . . -179.3(3) no
O10 C3 C4 C5 . . . . -28.9(6) no
O10 C3 C4 C9 . . . . -156.8(4) no
O12 C11 O13 C14 . . . . 0.2(5) no
O12 C11 C5 C4 . . . . -165.0(3) no
O12 C11 C5 C6 . . . . -41.8(4) no
O13 C11 C5 C4 . . . . 16.9(4) no
O13 C11 C5 C6 . . . . 140.1(3) no
C1 O2 C3 C4 . . . . -1.6(4) no
C1 C9 C4 C3 . . . . -38.1(3) no
C1 C9 C4 C5 . . . . -172.2(3) no
C1 C9 C8 C7 . . . . -145.0(4) no
C3 O2 C1 C9 . . . . -23.1(3) no
C3 C4 C5 C6 . . . . 177.5(3) no
C3 C4 C5 C11 . . . . -58.4(4) no
C3 C4 C9 C8 . . . . -165.7(3) no
C4 C5 C6 C7 . . . . 28.8(4) no
C4 C5 C6 C15 . . . . -95.7(3) no
C4 C9 C8 C7 . . . . -29.6(5) no
C5 C4 C9 C8 . . . . 60.2(4) no
C5 C6 C7 C8 . . . . -1.1(5) no
C5 C6 C15 C16 . . . . -70.9(4) no
C5 C6 C15 C17 . . . . -141.5(3) no
C5 C11 O13 C14 . . . . 178.3(3) no
C6 C5 C4 C9 . . . . -59.3(4) no
C6 C7 C8 C9 . . . . 1.6(6) no
C6 C15 C16 C17 . . . . -109.8(3) no
C6 C15 C17 C16 . . . . 109.1(3) no
C6 C15 C17 C18 . . . . -143.4(3) no
C6 C15 C17 C24 . . . . 1.0(4) no
C7 C6 C5 C11 . . . . -98.3(3) no
C7 C6 C15 C16 . . . . 162.0(3) no
C7 C6 C15 C17 . . . . 91.4(4) no
C8 C7 C6 C15 . . . . 125.2(4) no
C9 C4 C5 C11 . . . . 64.8(4) no
C11 C5 C6 C15 . . . . 137.2(3) no
C15 C16 C17 C18 . . . . -107.2(3) no
C15 C16 C17 C24 . . . . 108.8(3) no
C15 C17 C18 C19 . . . . 51.0(4) no
C15 C17 C18 C23 . . . . -130.4(3) no
C15 C17 C24 C25 . . . . -86.4(4) no
C15 C17 C24 C29 . . . . 94.5(4) no
C16 C15 C17 C18 . . . . 107.5(3) no
C16 C15 C17 C24 . . . . -108.1(3) no
C16 C17 C18 C19 . . . . 119.2(3) no
C16 C17 C18 C23 . . . . -62.2(4) no
C16 C17 C24 C25 . . . . -155.6(3) no
C16 C17 C24 C29 . . . . 25.3(5) no
C17 C18 C19 C20 . . . . 178.3(3) no
C17 C18 C23 C22 . . . . -179.1(3) no
C17 C24 C25 C26 . . . . 179.2(3) no
C17 C24 C29 C28 . . . . 179.5(3) no
C18 C17 C24 C25 . . . . 59.2(4) no
C18 C17 C24 C29 . . . . -119.9(3) no
C18 C19 C20 C21 . . . . 0.6(5) no
C18 C23 C22 C21 . . . . 0.9(5) no
C19 C18 C17 C24 . . . . -95.2(3) no
C19 C18 C23 C22 . . . . -0.4(5) no
C19 C20 C21 C22 . . . . -0.2(6) no
C20 C19 C18 C23 . . . . -0.3(5) no
C20 C21 C22 C23 . . . . -0.5(6) no
C23 C18 C17 C24 . . . . 83.4(4) no
C24 C25 C26 C27 . . . . 1.4(5) no
C24 C29 C28 C27 . . . . 1.1(5) no
C25 C24 C29 C28 . . . . 0.4(5) no
C25 C26 C27 C28 . . . . 0.2(5) no
C26 C25 C24 C29 . . . . -1.7(5) no
C26 C27 C28 C29 . . . . -1.4(5) no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21188742
2 PubChem 101436710
