#------------------------------------------------------------------------------
#$Date: 2025-08-22 12:33:34 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301861 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/11/7151152.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_7151152
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_compound_source
;
?
;
_chemical_formula_moiety         ' C25 H24 O4 '
_chemical_formula_sum            'C25 H24 O4'
_chemical_formula_weight         388.46
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             04-01-11
_audit_creation_method           CRYSTALS_ver_12-03-99
_audit_update_record
;
2004-11-01 - Report on C25 H24 O4
by Anthony C. Willis
for Regis Tripoli and Mick Sherburn
2004-11-01 - passes checkcif tests with minor warnings
;
_cell_angle_alpha                90
_cell_angle_beta                 96.0142(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9345(2)
_cell_length_b                   8.7920(2)
_cell_length_c                   16.3108(3)
_cell_measurement_reflns_used    24969
_cell_measurement_temperature    200
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     1987.27(6)
_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
;
ORTEP-II (Johnson 1976) in teXsan (MSC, 1992-1997)
;
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.05
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            41962
_diffrn_reflns_theta_full        27.477
_diffrn_reflns_theta_max         27.477
_diffrn_reflns_theta_min         2.635
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.968
_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    1.298
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' block '
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.15
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1283
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         3260
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.001518
_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:
0.857 0.561 0.698 0.187 0.178
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0427
_refine_ls_wR_factor_gt          0.0351
_refine_ls_wR_factor_ref         0.0351
_reflns_limit_h_max              17
_reflns_limit_h_min              -18
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                3260
_reflns_number_total             4543
_reflns_threshold_expression     I>2.00u(I)
_cod_data_source_file            b708324f.txt
_cod_data_source_block           mss048
_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:

'_exptl_crystal_density_meas' value ' not measured ' was changed to
'?' - the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 1 21/a 1 '
_cod_original_formula_sum        ' C25 H24 O4 '
_cod_database_code               7151152
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z
x+1/2,-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 0.89211(8) 0.50973(11) 0.54392(6) 0.0493 1.0000 Uani . . . . . .
O10 O 0.92875(7) 0.26942(11) 0.51531(6) 0.0456 1.0000 Uani . . . . . .
O12 O 0.81234(6) 0.10566(10) 0.35750(6) 0.0365 1.0000 Uani . . . . . .
O13 O 0.96413(6) 0.14818(10) 0.33011(6) 0.0392 1.0000 Uani . . . . . .
C1 C 0.84255(12) 0.63844(17) 0.50033(9) 0.0475 1.0000 Uani . . . . . .
C3 C 0.89201(9) 0.38771(15) 0.49282(8) 0.0366 1.0000 Uani . . . . . .
C4 C 0.83806(8) 0.43061(13) 0.41122(7) 0.0290 1.0000 Uani . . . . . .
C5 C 0.86318(8) 0.36228(12) 0.33051(7) 0.0265 1.0000 Uani . . . . . .
C6 C 0.78584(8) 0.41926(13) 0.26102(7) 0.0281 1.0000 Uani . . . . . .
C7 C 0.75970(9) 0.58555(14) 0.27532(8) 0.0342 1.0000 Uani . . . . . .
C8 C 0.78618(9) 0.66869(14) 0.34184(8) 0.0363 1.0000 Uani . . . . . .
C9 C 0.85138(9) 0.60186(13) 0.41077(8) 0.0327 1.0000 Uani . . . . . .
C11 C 0.87393(8) 0.19171(13) 0.33962(7) 0.0272 1.0000 Uani . . . . . .
C14 C 0.98600(12) -0.00864(17) 0.35089(14) 0.0557 1.0000 Uani . . . . . .
C15 C 0.69281(8) 0.32708(13) 0.24812(7) 0.0274 1.0000 Uani . . . . . .
C16 C 0.62144(9) 0.37266(14) 0.17613(8) 0.0327 1.0000 Uani . . . . . .
C17 C 0.67045(8) 0.21954(13) 0.17480(7) 0.0280 1.0000 Uani . . . . . .
C18 C 0.74641(8) 0.19290(13) 0.11728(7) 0.0295 1.0000 Uani . . . . . .
C19 C 0.75259(10) 0.27943(17) 0.04683(8) 0.0410 1.0000 Uani . . . . . .
C20 C 0.82476(11) 0.25248(18) -0.00452(9) 0.0477 1.0000 Uani . . . . . .
C21 C 0.89103(10) 0.13875(17) 0.01400(9) 0.0436 1.0000 Uani . . . . . .
C22 C 0.88483(9) 0.04953(16) 0.08289(8) 0.0396 1.0000 Uani . . . . . .
C23 C 0.81305(8) 0.07576(15) 0.13397(8) 0.0340 1.0000 Uani . . . . . .
C24 C 0.60597(8) 0.08410(13) 0.18381(7) 0.0286 1.0000 Uani . . . . . .
C25 C 0.61487(9) -0.00948(14) 0.25270(8) 0.0338 1.0000 Uani . . . . . .
C26 C 0.55372(9) -0.13356(15) 0.25751(9) 0.0391 1.0000 Uani . . . . . .
C27 C 0.48299(9) -0.16487(16) 0.19353(9) 0.0408 1.0000 Uani . . . . . .
C28 C 0.47304(10) -0.07185(17) 0.12491(9) 0.0437 1.0000 Uani . . . . . .
C29 C 0.53406(9) 0.05128(16) 0.11997(8) 0.0386 1.0000 Uani . . . . . .
H11 H 0.8780(12) 0.735(2) 0.5213(10) 0.0587 1.0000 Uiso . . . . . .
H12 H 0.7747(13) 0.6384(19) 0.5139(10) 0.0587 1.0000 Uiso . . . . . .
H41 H 0.7694(10) 0.4090(15) 0.4179(8) 0.0348 1.0000 Uiso . . . . . .
H51 H 0.9254(10) 0.4041(15) 0.3192(8) 0.0320 1.0000 Uiso . . . . . .
H61 H 0.8164(10) 0.4155(15) 0.2085(9) 0.0342 1.0000 Uiso . . . . . .
H71 H 0.7175(10) 0.6318(17) 0.2283(9) 0.0418 1.0000 Uiso . . . . . .
H81 H 0.7680(10) 0.7748(18) 0.3452(9) 0.0436 1.0000 Uiso . . . . . .
H91 H 0.9190(10) 0.6236(16) 0.4005(9) 0.0402 1.0000 Uiso . . . . . .
H141 H 1.0496(14) -0.027(2) 0.3384(11) 0.0693 1.0000 Uiso . . . . . .
H142 H 0.9785(13) -0.025(2) 0.4102(13) 0.0693 1.0000 Uiso . . . . . .
H143 H 0.9400(14) -0.079(2) 0.3178(12) 0.0693 1.0000 Uiso . . . . . .
H151 H 0.6647(9) 0.2983(15) 0.2992(8) 0.0322 1.0000 Uiso . . . . . .
H161 H 0.6419(10) 0.4537(17) 0.1392(9) 0.0394 1.0000 Uiso . . . . . .
H162 H 0.5526(11) 0.3696(16) 0.1841(8) 0.0394 1.0000 Uiso . . . . . .
H191 H 0.7035(11) 0.3625(18) 0.0324(10) 0.0504 1.0000 Uiso . . . . . .
H201 H 0.8274(12) 0.316(2) -0.0530(11) 0.0587 1.0000 Uiso . . . . . .
H211 H 0.9419(11) 0.1224(18) -0.0218(10) 0.0526 1.0000 Uiso . . . . . .
H221 H 0.9297(11) -0.0335(18) 0.0964(10) 0.0489 1.0000 Uiso . . . . . .
H231 H 0.8098(10) 0.0132(17) 0.1839(9) 0.0420 1.0000 Uiso . . . . . .
H251 H 0.6637(11) 0.0140(16) 0.2986(9) 0.0417 1.0000 Uiso . . . . . .
H261 H 0.5590(11) -0.1965(18) 0.3082(10) 0.0486 1.0000 Uiso . . . . . .
H271 H 0.4390(11) -0.2518(19) 0.1978(10) 0.0504 1.0000 Uiso . . . . . .
H281 H 0.4230(12) -0.0913(18) 0.0794(10) 0.0527 1.0000 Uiso . . . . . .
H291 H 0.5255(11) 0.1184(18) 0.0728(10) 0.0471 1.0000 Uiso . . . . . .
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 0.200
-1 0 0 0.260
0 0 1 0.060
0 0 -1 0.080
0 -2 -2 0.113
0 1 1 0.130
0 -1 1 0.110
0 2 -2 0.148
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 . 109.94(10) yes
C11 . O13 . C14 . 115.05(10) yes
O2 . C1 . C9 . 102.81(10) yes
O2 . C1 . H11 . 107.0(9) no
C9 . C1 . H11 . 114.4(10) no
O2 . C1 . H12 . 107.6(10) no
C9 . C1 . H12 . 112.9(10) no
H11 . C1 . H12 . 111.3(14) no
O2 . C3 . O10 . 121.61(12) yes
O2 . C3 . C4 . 108.22(10) yes
O10 . C3 . C4 . 130.15(12) yes
C3 . C4 . C5 . 121.81(10) yes
C3 . C4 . C9 . 101.70(10) yes
C5 . C4 . C9 . 110.40(10) yes
C3 . C4 . H41 . 104.6(8) no
C5 . C4 . H41 . 109.3(8) no
C9 . C4 . H41 . 108.1(8) no
C4 . C5 . C6 . 107.31(9) yes
C4 . C5 . C11 . 109.63(9) yes
C6 . C5 . C11 . 116.27(9) yes
C4 . C5 . H51 . 107.7(8) no
C6 . C5 . H51 . 107.5(8) no
C11 . C5 . H51 . 108.1(8) no
C5 . C6 . C7 . 110.66(10) yes
C5 . C6 . C15 . 116.20(9) yes
C7 . C6 . C15 . 108.44(9) yes
C5 . C6 . H61 . 106.8(8) no
C7 . C6 . H61 . 107.0(8) no
C15 . C6 . H61 . 107.3(8) no
C6 . C7 . C8 . 126.88(11) yes
C6 . C7 . H71 . 113.6(8) no
C8 . C7 . H71 . 119.5(8) no
C7 . C8 . C9 . 119.64(11) yes
C7 . C8 . H81 . 121.6(9) no
C9 . C8 . H81 . 118.6(9) no
C4 . C9 . C1 . 100.60(11) yes
C4 . C9 . C8 . 109.25(10) yes
C1 . C9 . C8 . 122.66(11) yes
C4 . C9 . H91 . 108.1(8) no
C1 . C9 . H91 . 107.2(8) no
C8 . C9 . H91 . 108.2(8) no
C5 . C11 . O13 . 110.89(9) yes
C5 . C11 . O12 . 125.56(10) yes
O13 . C11 . O12 . 123.43(10) yes
O13 . C14 . H141 . 107.1(12) no
O13 . C14 . H142 . 108.9(11) no
H141 . C14 . H142 . 112.5(16) no
O13 . C14 . H143 . 110.7(11) no
H141 . C14 . H143 . 109.7(15) no
H142 . C14 . H143 . 108.0(15) no
C6 . C15 . C16 . 116.56(10) yes
C6 . C15 . C17 . 122.45(10) yes
C16 . C15 . C17 . 59.55(7) yes
C6 . C15 . H151 . 115.1(8) no
C16 . C15 . H151 . 115.9(8) no
C17 . C15 . H151 . 115.7(8) no
C15 . C16 . C17 . 60.87(7) yes
C15 . C16 . H161 . 117.0(8) no
C17 . C16 . H161 . 118.1(8) no
C15 . C16 . H162 . 117.6(8) no
C17 . C16 . H162 . 115.3(8) no
H161 . C16 . H162 . 116.5(12) no
C15 . C17 . C16 . 59.58(7) yes
C15 . C17 . C18 . 118.98(9) yes
C16 . C17 . C18 . 119.76(10) yes
C15 . C17 . C24 . 119.09(10) yes
C16 . C17 . C24 . 115.30(9) yes
C18 . C17 . C24 . 113.77(9) yes
C17 . C18 . C19 . 122.65(11) yes
C17 . C18 . C23 . 119.40(10) yes
C19 . C18 . C23 . 117.95(11) yes
C18 . C19 . C20 . 121.00(13) yes
C18 . C19 . H191 . 119.3(9) no
C20 . C19 . H191 . 119.7(9) no
C19 . C20 . C21 . 120.14(13) yes
C19 . C20 . H201 . 118.8(10) no
C21 . C20 . H201 . 121.1(10) no
C20 . C21 . C22 . 119.66(12) yes
C20 . C21 . H211 . 119.3(10) no
C22 . C21 . H211 . 121.0(10) no
C21 . C22 . C23 . 120.35(13) yes
C21 . C22 . H221 . 121.2(9) no
C23 . C22 . H221 . 118.5(9) no
C18 . C23 . C22 . 120.87(12) yes
C18 . C23 . H231 . 119.0(8) no
C22 . C23 . H231 . 120.1(8) no
C17 . C24 . C25 . 122.92(10) yes
C17 . C24 . C29 . 118.58(11) yes
C25 . C24 . C29 . 118.50(11) yes
C24 . C25 . C26 . 120.48(12) yes
C24 . C25 . H251 . 119.3(9) no
C26 . C25 . H251 . 120.2(9) no
C25 . C26 . C27 . 120.30(13) yes
C25 . C26 . H261 . 119.5(9) no
C27 . C26 . H261 . 120.2(9) no
C26 . C27 . C28 . 119.71(12) yes
C26 . C27 . H271 . 119.9(9) no
C28 . C27 . H271 . 120.3(9) no
C27 . C28 . C29 . 120.00(13) yes
C27 . C28 . H281 . 120.9(10) no
C29 . C28 . H281 . 119.1(10) no
C24 . C29 . C28 . 121.00(13) yes
C24 . C29 . H291 . 119.1(9) no
C28 . C29 . H291 . 119.8(9) 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 . 1.4697(18) yes
O2 . C3 . 1.3584(16) yes
O10 . C3 . 1.1995(16) yes
O12 . C11 . 1.2027(14) yes
O13 . C11 . 1.3383(13) yes
O13 . C14 . 1.4447(16) yes
C1 . C9 . 1.5133(19) yes
C1 . H11 . 1.025(18) no
C1 . H12 . 0.993(17) no
C3 . C4 . 1.5065(17) yes
C4 . C5 . 1.5208(16) yes
C4 . C9 . 1.5171(16) yes
C4 . H41 . 0.993(14) no
C5 . C6 . 1.5625(15) yes
C5 . C11 . 1.5129(15) yes
C5 . H51 . 0.977(14) no
C6 . C7 . 1.5304(16) yes
C6 . C15 . 1.5246(16) yes
C6 . H61 . 0.997(14) no
C7 . C8 . 1.3281(19) yes
C7 . H71 . 1.002(15) no
C8 . C9 . 1.4902(18) yes
C8 . H81 . 0.969(16) no
C9 . H91 . 0.992(14) no
C14 . H141 . 0.94(2) no
C14 . H142 . 0.99(2) no
C14 . H143 . 1.00(2) no
C15 . C16 . 1.5112(16) yes
C15 . C17 . 1.5307(16) yes
C15 . H151 . 0.990(14) no
C16 . C17 . 1.5107(16) yes
C16 . H161 . 0.994(15) no
C16 . H162 . 0.982(14) no
C17 . C18 . 1.5046(16) yes
C17 . C24 . 1.5082(16) yes
C18 . C19 . 1.3882(17) yes
C18 . C23 . 1.3943(17) yes
C19 . C20 . 1.3948(19) yes
C19 . H191 . 1.011(16) no
C20 . C21 . 1.373(2) yes
C20 . H201 . 0.972(18) no
C21 . C22 . 1.380(2) yes
C21 . H211 . 0.975(16) no
C22 . C23 . 1.3865(17) yes
C22 . H221 . 0.971(16) no
C23 . H231 . 0.987(15) no
C24 . C25 . 1.3876(17) yes
C24 . C29 . 1.3974(17) yes
C25 . C26 . 1.3916(17) yes
C25 . H251 . 0.980(15) no
C26 . C27 . 1.3859(19) yes
C26 . H261 . 0.991(16) no
C27 . C28 . 1.381(2) yes
C27 . H271 . 0.987(16) no
C28 . C29 . 1.3841(19) yes
C28 . H281 . 0.979(17) no
C29 . H291 . 0.968(16) 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 C3 3.256(2) . 2_766 no
O2 C25 3.333(2) . 3_656 no
O2 O10 3.382(2) . 2_766 no
O2 O2 3.468(2) . 2_766 no
O2 C26 3.484(2) . 3_656 no
O2 O12 3.517(1) . 3_656 no
O10 C14 3.300(2) . 2_756 no
O10 C1 3.324(2) . 2_766 no
O10 C9 3.368(2) . 2_766 no
O12 C1 3.342(2) . 3_646 no
O13 C16 3.507(2) . 4 no
O13 C15 3.589(2) . 4 no
C3 C3 3.587(2) . 2_766 no
C7 C27 3.580(2) . 4 no
C16 C22 3.550(2) . 4_455 no
C19 C22 3.596(2) . 3_655 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 . . . . 38.0(1) no
O2 C1 C9 C8 . . . . 159.2(1) no
O2 C3 C4 C5 . . . . 149.1(1) no
O2 C3 C4 C9 . . . . 25.9(1) no
O10 C3 O2 C1 . . . . 179.9(1) no
O10 C3 C4 C5 . . . . -32.6(2) no
O10 C3 C4 C9 . . . . -155.8(1) no
O12 C11 O13 C14 . . . . -5.9(2) no
O12 C11 C5 C4 . . . . 59.3(1) no
O12 C11 C5 C6 . . . . -62.6(2) no
O13 C11 C5 C4 . . . . -116.9(1) no
O13 C11 C5 C6 . . . . 121.2(1) no
C1 O2 C3 C4 . . . . -1.6(1) no
C1 C9 C4 C3 . . . . -38.5(1) no
C1 C9 C4 C5 . . . . -169.1(1) no
C1 C9 C8 C7 . . . . -144.4(1) no
C3 O2 C1 C9 . . . . -23.5(1) no
C3 C4 C5 C6 . . . . 174.0(1) no
C3 C4 C5 C11 . . . . 46.9(1) no
C3 C4 C9 C8 . . . . -168.8(1) no
C4 C5 C6 C7 . . . . 39.0(1) no
C4 C5 C6 C15 . . . . -85.2(1) no
C4 C9 C8 C7 . . . . -27.3(2) no
C5 C4 C9 C8 . . . . 60.6(1) no
C5 C6 C7 C8 . . . . -8.9(2) no
C5 C6 C15 C16 . . . . -174.6(1) no
C5 C6 C15 C17 . . . . -105.3(1) no
C5 C11 O13 C14 . . . . 170.3(1) no
C6 C5 C4 C9 . . . . -67.0(1) no
C6 C7 C8 C9 . . . . 2.6(2) no
C6 C15 C16 C17 . . . . 113.7(1) no
C6 C15 C17 C16 . . . . -103.9(1) no
C6 C15 C17 C18 . . . . 5.5(2) no
C6 C15 C17 C24 . . . . 152.2(1) no
C7 C6 C5 C11 . . . . 162.1(1) no
C7 C6 C15 C16 . . . . 60.0(1) no
C7 C6 C15 C17 . . . . 129.3(1) no
C8 C7 C6 C15 . . . . 119.6(1) no
C9 C4 C5 C11 . . . . 165.90(9) no
C11 C5 C6 C15 . . . . 37.9(1) no
C15 C16 C17 C18 . . . . -108.1(1) no
C15 C16 C17 C24 . . . . 110.2(1) no
C15 C17 C18 C19 . . . . -91.7(1) no
C15 C17 C18 C23 . . . . 89.2(1) no
C15 C17 C24 C25 . . . . -44.4(2) no
C15 C17 C24 C29 . . . . 135.6(1) no
C16 C15 C17 C18 . . . . 109.4(1) no
C16 C15 C17 C24 . . . . -103.9(1) no
C16 C17 C18 C19 . . . . -22.2(2) no
C16 C17 C18 C23 . . . . 158.7(1) no
C16 C17 C24 C25 . . . . -112.2(1) no
C16 C17 C24 C29 . . . . 67.8(1) no
C17 C18 C19 C20 . . . . 179.2(1) no
C17 C18 C23 C22 . . . . -179.1(1) no
C17 C24 C25 C26 . . . . -179.6(1) no
C17 C24 C29 C28 . . . . 179.8(1) no
C18 C17 C24 C25 . . . . 103.9(1) no
C18 C17 C24 C29 . . . . -76.1(1) no
C18 C19 C20 C21 . . . . 0.2(2) no
C18 C23 C22 C21 . . . . -0.5(2) no
C19 C18 C17 C24 . . . . 120.0(1) no
C19 C18 C23 C22 . . . . 1.8(2) no
C19 C20 C21 C22 . . . . 1.1(2) no
C20 C19 C18 C23 . . . . -1.6(2) no
C20 C21 C22 C23 . . . . -1.0(2) no
C23 C18 C17 C24 . . . . -59.2(1) no
C24 C25 C26 C27 . . . . -0.2(2) no
C24 C29 C28 C27 . . . . -0.3(2) no
C25 C24 C29 C28 . . . . -0.2(2) no
C25 C26 C27 C28 . . . . -0.3(2) no
C26 C25 C24 C29 . . . . 0.4(2) no
C26 C27 C28 C29 . . . . 0.5(2) no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 17758468
