#------------------------------------------------------------------------------
#$Date: 2017-10-14 21:27:35 +0200 (Sat 14 de Oct de 2017) $
#$Revision: 202017 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/17/7201794.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_7201794
loop_
_publ_author_name
'Lavy, Tali'
'Sheynin, Yana'
'Sparkes, Hazel A.'
'Howard, Judith A. K.'
'Kaftory, Menahem'
_publ_section_title
;
 Controlled photochemical reaction of 4-oxo(phenylacetyl)morpholine and
 1-(phenylglyoxylyl)piperidine in solid supramolecular systems
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              734
_journal_paper_doi               10.1039/b715981a
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C26 H22 O2, C13 H15 N O2'
_chemical_formula_sum            'C39 H37 N O4'
_chemical_formula_weight         583.70
_chemical_name_common
;1,1,2,2-tetraphenyl-1,2-ethandiol, 1-
(phenylglyoxylyl)piperidine clathrate
;
_chemical_name_systematic
;
1,1,2,2-tetraphenyl-1,2-ethandiol,
1-(phenylglyoxylyl)piperidine clathrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 99.747(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7197(3)
_cell_length_b                   20.9418(7)
_cell_length_c                   15.7092(4)
_cell_measurement_temperature    120(2)
_cell_volume                     3151.42(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 6K CCD Detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19518
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.9922
_exptl_absorpt_correction_T_min  0.9806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         5579
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.908
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0389
_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)+(0.1028P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1388
_reflns_number_gt                4198
_reflns_number_total             5579
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b715981a.txt
_cod_data_source_block           Vb
_cod_original_cell_volume        3151.41(16)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7201794
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
O1 O 0.38497(12) 0.09969(5) 0.20356(7) 0.0263(3) Uani 1 1 d . . .
H1 H 0.3928 0.1392 0.2121 0.039 Uiso 1 1 calc R . .
O2 O 0.53914(12) -0.02763(5) 0.34552(7) 0.0294(3) Uani 1 1 d . . .
H2 H 0.5833 -0.0612 0.3388 0.044 Uiso 1 1 calc R . .
C1 C 0.42094(17) 0.06644(7) 0.28467(10) 0.0239(4) Uani 1 1 d . . .
C2 C 0.28602(17) 0.05995(7) 0.32462(10) 0.0253(4) Uani 1 1 d . . .
C3 C 0.2606(2) 0.00888(9) 0.37724(12) 0.0368(4) Uani 1 1 d . . .
H3 H 0.3244 -0.0258 0.3865 0.044 Uiso 1 1 calc R . .
C4 C 0.1416(2) 0.00894(10) 0.41611(13) 0.0448(5) Uani 1 1 d . . .
H4 H 0.1248 -0.0260 0.4515 0.054 Uiso 1 1 calc R . .
C5 C 0.0467(2) 0.05962(9) 0.40379(12) 0.0414(5) Uani 1 1 d . . .
H5 H -0.0329 0.0597 0.4315 0.050 Uiso 1 1 calc R . .
C6 C 0.07035(18) 0.10978(9) 0.35056(12) 0.0352(4) Uani 1 1 d . . .
H6 H 0.0056 0.1441 0.3406 0.042 Uiso 1 1 calc R . .
C7 C 0.18890(17) 0.10994(8) 0.31172(11) 0.0288(4) Uani 1 1 d . . .
H7 H 0.2043 0.1447 0.2757 0.035 Uiso 1 1 calc R . .
C8 C 0.53267(17) 0.10469(7) 0.34788(10) 0.0247(4) Uani 1 1 d . . .
C9 C 0.53817(18) 0.10303(8) 0.43788(11) 0.0294(4) Uani 1 1 d . . .
H9 H 0.4738 0.0771 0.4614 0.035 Uiso 1 1 calc R . .
C11 C 0.73419(18) 0.17706(8) 0.46155(11) 0.0307(4) Uani 1 1 d . . .
H11 H 0.8014 0.2010 0.4995 0.037 Uiso 1 1 calc R . .
C10 C 0.63704(19) 0.13900(8) 0.49359(11) 0.0331(4) Uani 1 1 d . . .
H10 H 0.6377 0.1374 0.5541 0.040 Uiso 1 1 calc R . .
C12 C 0.73052(17) 0.17916(7) 0.37237(11) 0.0275(4) Uani 1 1 d . . .
H12 H 0.7954 0.2051 0.3492 0.033 Uiso 1 1 calc R . .
C13 C 0.63134(17) 0.14311(7) 0.31639(11) 0.0253(4) Uani 1 1 d . . .
H13 H 0.6312 0.1448 0.2559 0.030 Uiso 1 1 calc R . .
C14 C 0.48689(17) 0.00013(7) 0.26228(10) 0.0250(4) Uani 1 1 d . . .
C15 C 0.38007(17) -0.04639(8) 0.20726(10) 0.0258(4) Uani 1 1 d . . .
C16 C 0.24606(18) -0.02967(8) 0.16279(11) 0.0289(4) Uani 1 1 d . . .
H16 H 0.2125 0.0126 0.1672 0.035 Uiso 1 1 calc R . .
C17 C 0.16117(19) -0.07519(8) 0.11179(11) 0.0331(4) Uani 1 1 d . . .
H17 H 0.0706 -0.0635 0.0832 0.040 Uiso 1 1 calc R . .
C18 C 0.21024(19) -0.13722(8) 0.10343(11) 0.0346(4) Uani 1 1 d . . .
H18 H 0.1541 -0.1677 0.0686 0.041 Uiso 1 1 calc R . .
C19 C 0.34386(19) -0.15407(8) 0.14727(12) 0.0339(4) Uani 1 1 d . . .
H19 H 0.3780 -0.1961 0.1420 0.041 Uiso 1 1 calc R . .
C20 C 0.42673(18) -0.10936(8) 0.19854(11) 0.0308(4) Uani 1 1 d . . .
H20 H 0.5163 -0.1217 0.2281 0.037 Uiso 1 1 calc R . .
C21 C 0.60777(17) 0.01150(7) 0.21139(10) 0.0235(4) Uani 1 1 d . . .
C22 C 0.57785(17) 0.02716(7) 0.12303(10) 0.0259(4) Uani 1 1 d . . .
H22 H 0.4836 0.0309 0.0950 0.031 Uiso 1 1 calc R . .
C23 C 0.68532(18) 0.03711(8) 0.07666(11) 0.0303(4) Uani 1 1 d . . .
H23 H 0.6644 0.0487 0.0174 0.036 Uiso 1 1 calc R . .
C24 C 0.82568(18) 0.03008(8) 0.11703(12) 0.0317(4) Uani 1 1 d . . .
H24 H 0.8988 0.0366 0.0848 0.038 Uiso 1 1 calc R . .
C25 C 0.85705(18) 0.01358(8) 0.20383(12) 0.0317(4) Uani 1 1 d . . .
H25 H 0.9514 0.0082 0.2308 0.038 Uiso 1 1 calc R . .
C26 C 0.74921(17) 0.00493(7) 0.25119(11) 0.0276(4) Uani 1 1 d . . .
H26 H 0.7709 -0.0055 0.3108 0.033 Uiso 1 1 calc R . .
N1 N 0.34036(15) 0.24179(6) 0.04596(9) 0.0293(3) Uani 1 1 d . . .
O3 O 0.26657(13) 0.36716(5) 0.14177(8) 0.0380(3) Uani 1 1 d . . .
O4 O 0.39009(13) 0.23281(5) 0.19413(7) 0.0354(3) Uani 1 1 d . . .
C27 C 0.08074(18) 0.29424(8) 0.15340(10) 0.0282(4) Uani 1 1 d . . .
C28 C -0.00600(19) 0.34262(8) 0.17758(11) 0.0317(4) Uani 1 1 d . . .
H28 H 0.0267 0.3854 0.1836 0.038 Uiso 1 1 calc R . .
C29 C -0.1390(2) 0.32788(9) 0.19255(11) 0.0348(4) Uani 1 1 d . . .
H29 H -0.1968 0.3605 0.2094 0.042 Uiso 1 1 calc R . .
C30 C -0.1882(2) 0.26487(9) 0.18280(11) 0.0364(4) Uani 1 1 d . . .
H30 H -0.2796 0.2550 0.1927 0.044 Uiso 1 1 calc R . .
C31 C -0.10358(19) 0.21652(9) 0.15860(12) 0.0363(4) Uani 1 1 d . . .
H31 H -0.1375 0.1739 0.1521 0.044 Uiso 1 1 calc R . .
C32 C 0.03111(19) 0.23080(8) 0.14391(11) 0.0310(4) Uani 1 1 d . . .
H32 H 0.0889 0.1980 0.1276 0.037 Uiso 1 1 calc R . .
C33 C 0.22378(18) 0.31164(8) 0.13816(11) 0.0287(4) Uani 1 1 d . . .
C34 C 0.32617(17) 0.25734(7) 0.12613(11) 0.0270(4) Uani 1 1 d . . .
C35 C 0.25713(19) 0.27185(8) -0.03229(11) 0.0326(4) Uani 1 1 d . . .
H35A H 0.3206 0.2934 -0.0662 0.039 Uiso 1 1 calc R . .
H35B H 0.1938 0.3044 -0.0145 0.039 Uiso 1 1 calc R . .
C36 C 0.17077(19) 0.22086(9) -0.08867(12) 0.0359(4) Uani 1 1 d . . .
H36A H 0.0995 0.2029 -0.0573 0.043 Uiso 1 1 calc R . .
H36B H 0.1220 0.2407 -0.1426 0.043 Uiso 1 1 calc R . .
C37 C 0.2666(2) 0.16729(9) -0.11052(12) 0.0394(5) Uani 1 1 d . . .
H37A H 0.3295 0.1844 -0.1485 0.047 Uiso 1 1 calc R . .
H37B H 0.2092 0.1331 -0.1424 0.047 Uiso 1 1 calc R . .
C38 C 0.3548(2) 0.13893(8) -0.02834(12) 0.0366(4) Uani 1 1 d . . .
H38A H 0.2925 0.1165 0.0055 0.044 Uiso 1 1 calc R . .
H38B H 0.4208 0.1072 -0.0451 0.044 Uiso 1 1 calc R . .
C39 C 0.43724(18) 0.19059(8) 0.02836(11) 0.0320(4) Uani 1 1 d . . .
H39A H 0.4838 0.1715 0.0835 0.038 Uiso 1 1 calc R . .
H39B H 0.5101 0.2087 -0.0016 0.038 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'
N N 0.0061 0.0033 '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'
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 O1 H1 109.5 . . ?
C14 O2 H2 109.5 . . ?
O1 C1 C2 107.72(12) . . ?
O1 C1 C8 110.64(12) . . ?
C2 C1 C8 109.38(12) . . ?
O1 C1 C14 105.79(12) . . ?
C2 C1 C14 114.31(12) . . ?
C8 C1 C14 108.95(12) . . ?
C3 C2 C7 118.34(15) . . ?
C3 C2 C1 123.45(14) . . ?
C7 C2 C1 118.07(13) . . ?
C4 C3 C2 119.97(17) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 121.07(17) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C6 C5 C4 119.08(16) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C5 C6 C7 120.03(17) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C2 121.49(16) . . ?
C6 C7 H7 119.3 . . ?
C2 C7 H7 119.3 . . ?
C13 C8 C9 117.15(15) . . ?
C13 C8 C1 120.82(14) . . ?
C9 C8 C1 122.02(14) . . ?
C10 C9 C8 121.26(15) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C10 C11 C12 118.48(16) . . ?
C10 C11 H11 120.8 . . ?
C12 C11 H11 120.8 . . ?
C11 C10 C9 121.05(15) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C11 C12 C13 120.52(15) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C8 C13 C12 121.53(15) . . ?
C8 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
O2 C14 C21 110.41(13) . . ?
O2 C14 C15 110.31(12) . . ?
C21 C14 C15 107.45(12) . . ?
O2 C14 C1 104.13(12) . . ?
C21 C14 C1 110.43(12) . . ?
C15 C14 C1 114.12(13) . . ?
C20 C15 C16 117.94(15) . . ?
C20 C15 C14 116.12(15) . . ?
C16 C15 C14 125.85(14) . . ?
C15 C16 C17 120.82(15) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C18 C17 C16 120.20(17) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 119.23(16) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
C20 C19 C18 120.51(16) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C15 121.29(17) . . ?
C19 C20 H20 119.4 . . ?
C15 C20 H20 119.4 . . ?
C22 C21 C26 118.72(14) . . ?
C22 C21 C14 119.80(14) . . ?
C26 C21 C14 121.46(14) . . ?
C23 C22 C21 120.31(16) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 120.34(16) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C25 C24 C23 120.11(15) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 119.70(16) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C25 C26 C21 120.80(16) . . ?
C25 C26 H26 119.6 . . ?
C21 C26 H26 119.6 . . ?
C34 N1 C39 121.61(14) . . ?
C34 N1 C35 123.23(14) . . ?
C39 N1 C35 115.11(13) . . ?
C28 C27 C32 119.66(16) . . ?
C28 C27 C33 118.84(15) . . ?
C32 C27 C33 121.49(14) . . ?
C29 C28 C27 120.16(16) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 120.06(16) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C31 C30 C29 120.39(17) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C32 120.01(16) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C27 119.72(16) . . ?
C31 C32 H32 120.1 . . ?
C27 C32 H32 120.1 . . ?
O3 C33 C27 122.55(15) . . ?
O3 C33 C34 118.74(15) . . ?
C27 C33 C34 118.45(13) . . ?
O4 C34 N1 126.26(15) . . ?
O4 C34 C33 115.78(14) . . ?
N1 C34 C33 117.94(14) . . ?
N1 C35 C36 110.34(13) . . ?
N1 C35 H35A 109.6 . . ?
C36 C35 H35A 109.6 . . ?
N1 C35 H35B 109.6 . . ?
C36 C35 H35B 109.6 . . ?
H35A C35 H35B 108.1 . . ?
C37 C36 C35 110.06(15) . . ?
C37 C36 H36A 109.6 . . ?
C35 C36 H36A 109.6 . . ?
C37 C36 H36B 109.6 . . ?
C35 C36 H36B 109.6 . . ?
H36A C36 H36B 108.2 . . ?
C36 C37 C38 111.52(15) . . ?
C36 C37 H37A 109.3 . . ?
C38 C37 H37A 109.3 . . ?
C36 C37 H37B 109.3 . . ?
C38 C37 H37B 109.3 . . ?
H37A C37 H37B 108.0 . . ?
C39 C38 C37 112.04(14) . . ?
C39 C38 H38A 109.2 . . ?
C37 C38 H38A 109.2 . . ?
C39 C38 H38B 109.2 . . ?
C37 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
N1 C39 C38 109.36(14) . . ?
N1 C39 H39A 109.8 . . ?
C38 C39 H39A 109.8 . . ?
N1 C39 H39B 109.8 . . ?
C38 C39 H39B 109.8 . . ?
H39A C39 H39B 108.3 . . ?
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
O1 C1 1.4421(19) . ?
O1 H1 0.8400 . ?
O2 C14 1.4426(19) . ?
O2 H2 0.8400 . ?
C1 C2 1.553(2) . ?
C1 C8 1.563(2) . ?
C1 C14 1.594(2) . ?
C2 C3 1.399(2) . ?
C2 C7 1.401(2) . ?
C3 C4 1.397(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.398(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.392(2) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.404(2) . ?
C8 C9 1.406(2) . ?
C9 C10 1.404(2) . ?
C9 H9 0.9500 . ?
C11 C10 1.393(2) . ?
C11 C12 1.396(2) . ?
C11 H11 0.9500 . ?
C10 H10 0.9500 . ?
C12 C13 1.409(2) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C21 1.547(2) . ?
C14 C15 1.572(2) . ?
C15 C20 1.409(2) . ?
C15 C16 1.414(2) . ?
C16 C17 1.417(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.398(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.408(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.398(2) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.408(2) . ?
C21 C26 1.417(2) . ?
C22 C23 1.387(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.411(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.390(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.396(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
N1 C34 1.330(2) . ?
N1 C39 1.484(2) . ?
N1 C35 1.492(2) . ?
O3 C33 1.2331(19) . ?
O4 C34 1.252(2) . ?
C27 C28 1.411(2) . ?
C27 C32 1.413(2) . ?
C27 C33 1.495(2) . ?
C28 C29 1.387(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.403(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.397(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.400(2) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.544(2) . ?
C35 C36 1.542(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.534(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.542(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.538(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
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
O1 C1 C2 C3 149.22(16) . . . . ?
C8 C1 C2 C3 -90.48(18) . . . . ?
C14 C1 C2 C3 32.0(2) . . . . ?
O1 C1 C2 C7 -35.02(18) . . . . ?
C8 C1 C2 C7 85.28(17) . . . . ?
C14 C1 C2 C7 -152.27(14) . . . . ?
C7 C2 C3 C4 -0.7(3) . . . . ?
C1 C2 C3 C4 175.09(17) . . . . ?
C2 C3 C4 C5 -0.4(3) . . . . ?
C3 C4 C5 C6 1.4(3) . . . . ?
C4 C5 C6 C7 -1.4(3) . . . . ?
C5 C6 C7 C2 0.4(3) . . . . ?
C3 C2 C7 C6 0.6(3) . . . . ?
C1 C2 C7 C6 -175.34(15) . . . . ?
O1 C1 C8 C13 -30.77(19) . . . . ?
C2 C1 C8 C13 -149.27(14) . . . . ?
C14 C1 C8 C13 85.12(17) . . . . ?
O1 C1 C8 C9 148.38(14) . . . . ?
C2 C1 C8 C9 29.88(19) . . . . ?
C14 C1 C8 C9 -95.72(16) . . . . ?
C13 C8 C9 C10 0.8(2) . . . . ?
C1 C8 C9 C10 -178.34(14) . . . . ?
C12 C11 C10 C9 0.5(3) . . . . ?
C8 C9 C10 C11 -0.7(3) . . . . ?
C10 C11 C12 C13 -0.5(2) . . . . ?
C9 C8 C13 C12 -0.8(2) . . . . ?
C1 C8 C13 C12 178.37(13) . . . . ?
C11 C12 C13 C8 0.7(2) . . . . ?
O1 C1 C14 O2 172.21(12) . . . . ?
C2 C1 C14 O2 -69.44(16) . . . . ?
C8 C1 C14 O2 53.24(15) . . . . ?
O1 C1 C14 C21 53.69(16) . . . . ?
C2 C1 C14 C21 172.04(13) . . . . ?
C8 C1 C14 C21 -65.28(16) . . . . ?
O1 C1 C14 C15 -67.47(15) . . . . ?
C2 C1 C14 C15 50.88(18) . . . . ?
C8 C1 C14 C15 173.56(12) . . . . ?
O2 C14 C15 C20 -52.59(17) . . . . ?
C21 C14 C15 C20 67.82(17) . . . . ?
C1 C14 C15 C20 -169.39(13) . . . . ?
O2 C14 C15 C16 130.92(15) . . . . ?
C21 C14 C15 C16 -108.68(17) . . . . ?
C1 C14 C15 C16 14.1(2) . . . . ?
C20 C15 C16 C17 0.6(2) . . . . ?
C14 C15 C16 C17 177.04(14) . . . . ?
C15 C16 C17 C18 -1.2(2) . . . . ?
C16 C17 C18 C19 0.9(2) . . . . ?
C17 C18 C19 C20 0.0(2) . . . . ?
C18 C19 C20 C15 -0.6(2) . . . . ?
C16 C15 C20 C19 0.3(2) . . . . ?
C14 C15 C20 C19 -176.48(14) . . . . ?
O2 C14 C21 C22 168.35(13) . . . . ?
C15 C14 C21 C22 48.01(18) . . . . ?
C1 C14 C21 C22 -77.03(18) . . . . ?
O2 C14 C21 C26 -10.01(19) . . . . ?
C15 C14 C21 C26 -130.35(15) . . . . ?
C1 C14 C21 C26 104.60(16) . . . . ?
C26 C21 C22 C23 -1.2(2) . . . . ?
C14 C21 C22 C23 -179.65(14) . . . . ?
C21 C22 C23 C24 1.6(2) . . . . ?
C22 C23 C24 C25 -0.5(2) . . . . ?
C23 C24 C25 C26 -0.9(2) . . . . ?
C24 C25 C26 C21 1.3(2) . . . . ?
C22 C21 C26 C25 -0.2(2) . . . . ?
C14 C21 C26 C25 178.18(14) . . . . ?
C32 C27 C28 C29 0.5(2) . . . . ?
C33 C27 C28 C29 -179.70(15) . . . . ?
C27 C28 C29 C30 -0.7(3) . . . . ?
C28 C29 C30 C31 0.4(3) . . . . ?
C29 C30 C31 C32 0.0(3) . . . . ?
C30 C31 C32 C27 -0.2(3) . . . . ?
C28 C27 C32 C31 0.0(2) . . . . ?
C33 C27 C32 C31 -179.86(15) . . . . ?
C28 C27 C33 O3 -3.6(2) . . . . ?
C32 C27 C33 O3 176.21(16) . . . . ?
C28 C27 C33 C34 170.37(15) . . . . ?
C32 C27 C33 C34 -9.8(2) . . . . ?
C39 N1 C34 O4 0.8(3) . . . . ?
C35 N1 C34 O4 178.04(15) . . . . ?
C39 N1 C34 C33 179.49(14) . . . . ?
C35 N1 C34 C33 -3.3(2) . . . . ?
O3 C33 C34 O4 91.73(19) . . . . ?
C27 C33 C34 O4 -82.50(19) . . . . ?
O3 C33 C34 N1 -87.11(19) . . . . ?
C27 C33 C34 N1 98.65(18) . . . . ?
C34 N1 C35 C36 -119.75(17) . . . . ?
C39 N1 C35 C36 57.66(18) . . . . ?
N1 C35 C36 C37 -54.71(18) . . . . ?
C35 C36 C37 C38 54.2(2) . . . . ?
C36 C37 C38 C39 -54.1(2) . . . . ?
C34 N1 C39 C38 121.47(16) . . . . ?
C35 N1 C39 C38 -55.99(18) . . . . ?
C37 C38 C39 N1 52.94(19) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653625
