#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/44/2224496.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2224496
loop_
_publ_author_name
'Yang, Shu-Ping'
'Han, Li-Jun'
'Wen, Ai-Ping'
'Wang, Da-Qi'
_publ_section_title
4-Methyl-1,3-bis(3,4-methylenedioxybenzyl)-2-(3,4-methylenedioxyphenyl)imidazolidine
_journal_coeditor_code           XU2638
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3049
_journal_paper_doi               10.1107/S1600536809046662
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C27 H26 N2 O6'
_chemical_formula_moiety         'C27 H26 N2 O6'
_chemical_formula_sum            'C27 H26 N2 O6'
_chemical_formula_weight         474.50
_chemical_melting_point          478
_chemical_name_systematic
;
4-Methyl-1,3-bis(3,4-methylenedioxybenzyl)-2-(3,4-
methylenedioxyphenyl)imidazolidine
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.586(2)
_cell_length_b                   12.575(3)
_cell_length_c                   32.749(7)
_cell_measurement_reflns_used    4200
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      1.24
_cell_volume                     4771.3(17)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and 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  0.0549
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            19793
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.24
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.9723
_exptl_absorpt_correction_T_min  0.9545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.429
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         4200
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0658
_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)+(0.1256P)²+1.4629P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1966
_refine_ls_wR_factor_ref         0.2150
_reflns_number_gt                2896
_reflns_number_total             4200
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            xu2638.cif
_cod_data_source_block           I
_cod_database_code               2224496
_cod_database_fobs_code          2224496
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N N1 0.54794(18) 0.07206(19) 0.38949(7) 0.0516(6) Uani d . 1 . .
N N2 0.65433(19) 0.1297(2) 0.33661(7) 0.0560(6) Uani d . 1 A .
O O1 0.57024(18) 0.60432(18) 0.42342(7) 0.0681(6) Uani d . 1 . .
O O2 0.48948(18) 0.53485(17) 0.36519(6) 0.0675(6) Uani d . 1 . .
O O3 0.6527(14) 0.3038(15) 0.1842(4) 0.103(4) Uani d P 0.60(2) A 1
O O4 0.7802(7) 0.1936(14) 0.1522(2) 0.111(4) Uani d P 0.60(2) A 1
O O3' 0.671(2) 0.346(2) 0.1934(7) 0.108(6) Uani d P 0.40(2) A 2
O O4' 0.8033(11) 0.2699(19) 0.1568(3) 0.105(5) Uani d P 0.40(2) A 2
O O5 0.18733(17) -0.21867(19) 0.47927(7) 0.0725(7) Uani d . 1 . .
O O6 0.15747(17) -0.03598(19) 0.45358(8) 0.0790(7) Uani d . 1 . .
C C1 0.6424(2) 0.1424(2) 0.38092(8) 0.0505(7) Uani d . 1 . .
H H1 0.7120 0.1146 0.3941 0.061 Uiso calc R 1 . .
C C2 0.6315(4) 0.0114(3) 0.32760(12) 0.0877(12) Uani d . 1 . .
H H2 0.7018 -0.0304 0.3232 0.105 Uiso calc PR 0.517(11) B 1
H H2A 0.5912 0.0032 0.3018 0.105 Uiso calc PR 0.483(11) B 2
H H2B 0.7035 -0.0278 0.3263 0.105 Uiso calc PR 0.483(11) B 2
C C3 0.5571(3) -0.0288(3) 0.36290(12) 0.0814(11) Uani d . 1 B .
H H3A 0.5946 -0.0864 0.3775 0.098 Uiso calc PR 0.517(11) B 1
H H3B 0.4819 -0.0523 0.3535 0.098 Uiso calc PR 0.517(11) B 1
H H3 0.5801 -0.0952 0.3763 0.098 Uiso calc PR 0.483(11) B 2
C C4 0.5461(10) 0.0063(10) 0.2920(3) 0.137(5) Uani d P 0.517(11) B 1
H H4A 0.5292 -0.0667 0.2858 0.206 Uiso calc PR 0.517(11) B 1
H H4B 0.5793 0.0400 0.2685 0.206 Uiso calc PR 0.517(11) B 1
H H4C 0.4761 0.0423 0.2994 0.206 Uiso calc PR 0.517(11) B 1
C C4' 0.4468(10) -0.0296(10) 0.3372(3) 0.137(5) Uani d P 0.483(11) B 2
H H4'1 0.4419 0.0352 0.3218 0.206 Uiso calc PR 0.483(11) B 2
H H4'2 0.3809 -0.0354 0.3548 0.206 Uiso calc PR 0.483(11) B 2
H H4'3 0.4485 -0.0890 0.3188 0.206 Uiso calc PR 0.483(11) B 2
C C5 0.6280(2) 0.2673(2) 0.39295(8) 0.0452(7) Uani d . 1 . .
C C6 0.5621(2) 0.3386(2) 0.36982(8) 0.0485(7) Uani d . 1 . .
H H6 0.5268 0.3156 0.3459 0.058 Uiso calc R 1 . .
C C7 0.5486(2) 0.4488(2) 0.38306(8) 0.0491(7) Uani d . 1 . .
C C8 0.5974(2) 0.4909(2) 0.41752(8) 0.0491(7) Uani d . 1 . .
C C9 0.6641(2) 0.4241(3) 0.44031(9) 0.0559(8) Uani d . 1 . .
H H9 0.7001 0.4489 0.4638 0.067 Uiso calc R 1 . .
C C10 0.6793(2) 0.3109(2) 0.42730(8) 0.0504(7) Uani d . 1 . .
H H10 0.7258 0.2672 0.4432 0.060 Uiso calc R 1 . .
C C11 0.4924(3) 0.6290(3) 0.39238(10) 0.0693(9) Uani d . 1 . .
H H11A 0.5178 0.6915 0.3775 0.083 Uiso calc R 1 . .
H H11B 0.4164 0.6429 0.4036 0.083 Uiso calc R 1 . .
C C12 0.7609(3) 0.1641(3) 0.32329(10) 0.0744(10) Uani d . 1 . .
H H12A 0.8188 0.1132 0.3320 0.089 Uiso calc R 1 A 1
H H12B 0.7783 0.2314 0.3364 0.089 Uiso calc R 1 A 1
C C13 0.771(16) 0.18(2) 0.276(5) 0.078(13) Uani d P 0.60(2) A 1
C C14 0.8314(9) 0.0937(14) 0.2552(4) 0.090(3) Uani d P 0.60(2) A 1
H H14 0.8619 0.0364 0.2695 0.108 Uiso calc PR 0.60(2) A 1
C C15 0.8420(10) 0.1013(14) 0.2130(3) 0.099(4) Uani d P 0.60(2) A 1
H H15 0.8895 0.0548 0.1987 0.119 Uiso calc PR 0.60(2) A 1
C C16 0.7852(14) 0.1733(16) 0.1943(5) 0.093(4) Uani d P 0.60(2) A 1
C C13' 0.77(2) 0.17(3) 0.280(8) 0.08(2) Uani d P 0.40(2) A 2
C C14' 0.8675(17) 0.150(2) 0.2597(5) 0.090(5) Uani d P 0.40(2) A 2
H H14' 0.9277 0.1201 0.2746 0.108 Uiso calc PR 0.40(2) A 2
C C15' 0.8866(16) 0.171(2) 0.2187(4) 0.101(6) Uani d P 0.40(2) A 2
H H15' 0.9528 0.1466 0.2057 0.121 Uiso calc PR 0.40(2) A 2
C C16' 0.804(2) 0.231(2) 0.1972(7) 0.093(7) Uani d P 0.40(2) A 2
C C17 0.7175(3) 0.2566(4) 0.21498(12) 0.0983(14) Uani d . 1 . .
C C18 0.7029(3) 0.2470(4) 0.25621(10) 0.0825(11) Uani d . 1 A .
H H18 0.6475 0.2867 0.2700 0.099 Uiso calc R 1 C 1
C C19 0.7006(9) 0.2752(16) 0.1463(3) 0.106(4) Uani d P 0.60(2) A 1
H H19A 0.6400 0.2516 0.1279 0.128 Uiso calc PR 0.60(2) A 1
H H19B 0.7384 0.3362 0.1341 0.128 Uiso calc PR 0.60(2) A 1
C C19' 0.7263(14) 0.356(2) 0.1554(5) 0.106(6) Uani d P 0.40(2) A 2
H H19C 0.7669 0.4236 0.1531 0.128 Uiso calc PR 0.40(2) A 2
H H19D 0.6721 0.3497 0.1329 0.128 Uiso calc PR 0.40(2) A 2
C C20 0.5440(2) 0.0408(3) 0.43233(9) 0.0621(8) Uani d . 1 . .
H H20A 0.5367 0.1045 0.4488 0.075 Uiso calc R 1 . .
H H20B 0.6172 0.0078 0.4393 0.075 Uiso calc R 1 . .
C C21 0.4498(2) -0.0335(2) 0.44382(8) 0.0499(7) Uani d . 1 . .
C C22 0.3463(2) 0.0101(2) 0.44082(9) 0.0559(7) Uani d . 1 . .
H H22 0.3315 0.0787 0.4316 0.067 Uiso calc R 1 . .
C C23 0.2654(2) -0.0602(2) 0.45320(8) 0.0513(7) Uani d . 1 . .
C C24 0.2828(2) -0.1680(2) 0.46835(8) 0.0487(7) Uani d . 1 . .
C C25 0.3817(2) -0.2133(2) 0.47131(9) 0.0574(8) Uani d . 1 . .
H H25 0.3948 -0.2824 0.4804 0.069 Uiso calc R 1 . .
C C26 0.4654(2) -0.1425(2) 0.45883(9) 0.0558(8) Uani d . 1 . .
H H26 0.5412 -0.1667 0.4601 0.067 Uiso calc R 1 . .
C C27 0.1083(3) -0.1372(3) 0.46922(11) 0.0717(9) Uani d . 1 . .
H H27A 0.0632 -0.1212 0.4934 0.086 Uiso calc R 1 . .
H H27B 0.0555 -0.1648 0.4488 0.086 Uiso calc R 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 N1 C20 . . 112.2(2) ?
C1 N1 C3 . . 110.1(2) ?
C20 N1 C3 . . 108.9(3) ?
C12 N2 C1 . . 111.3(2) ?
C12 N2 C2 . . 113.3(3) ?
C1 N2 C2 . . 106.1(2) ?
C11 O1 C8 . . 105.0(2) ?
C7 O2 C11 . . 110.7(2) ?
C17 O3 C19 . . 108.5(12) ?
C19 O4 C16 . . 107.3(9) ?
C19' O3' C17 . . 110.1(18) ?
C19' O4' C16' . . 107.5(13) ?
C24 O5 C27 . . 97.4(2) ?
C23 O6 C27 . . 100.0(2) ?
N1 C1 N2 . . 101.5(2) ?
N1 C1 C5 . . 118.0(2) ?
N2 C1 C5 . . 110.7(2) ?
N1 C1 H1 . . 108.8 ?
N2 C1 H1 . . 108.8 ?
C5 C1 H1 . . 108.8 ?
C3 C2 C4 . . 101.4(5) ?
C3 C2 N2 . . 105.8(3) ?
C4 C2 N2 . . 107.3(6) ?
C3 C2 H2 . . 113.8 ?
C4 C2 H2 . . 113.8 ?
N2 C2 H2 . . 113.8 ?
C3 C2 H2A . . 110.6 ?
N2 C2 H2A . . 110.6 ?
H2 C2 H2A . . 102.5 ?
C3 C2 H2B . . 110.6 ?
C4 C2 H2B . . 120.0 ?
N2 C2 H2B . . 110.6 ?
H2A C2 H2B . . 108.7 ?
C2 C3 C4' . . 93.2(5) ?
C2 C3 N1 . . 101.2(3) ?
C4' C3 N1 . . 105.0(6) ?
C2 C3 H3A . . 111.5 ?
C4' C3 H3A . . 129.8 ?
N1 C3 H3A . . 111.5 ?
C2 C3 H3B . . 111.5 ?
N1 C3 H3B . . 111.5 ?
H3A C3 H3B . . 109.3 ?
C2 C3 H3 . . 117.9 ?
C4' C3 H3 . . 117.9 ?
N1 C3 H3 . . 117.9 ?
C2 C4 H4A . . 109.5 ?
C2 C4 H4B . . 109.5 ?
C2 C4 H4C . . 109.5 ?
C3 C4' H4'1 . . 109.5 ?
C3 C4' H4'2 . . 109.5 ?
H4'1 C4' H4'2 . . 109.5 ?
C3 C4' H4'3 . . 109.5 ?
H4'1 C4' H4'3 . . 109.5 ?
H4'2 C4' H4'3 . . 109.5 ?
C10 C5 C6 . . 114.8(3) ?
C10 C5 C1 . . 122.3(2) ?
C6 C5 C1 . . 122.8(2) ?
C5 C6 C7 . . 120.4(2) ?
C5 C6 H6 . . 119.8 ?
C7 C6 H6 . . 119.8 ?
C8 C7 O2 . . 104.3(2) ?
C8 C7 C6 . . 124.5(2) ?
O2 C7 C6 . . 131.2(2) ?
C9 C8 C7 . . 116.6(3) ?
C9 C8 O1 . . 130.2(3) ?
C7 C8 O1 . . 113.2(2) ?
C8 C9 C10 . . 119.7(2) ?
C8 C9 H9 . . 120.1 ?
C10 C9 H9 . . 120.1 ?
C5 C10 C9 . . 123.9(2) ?
C5 C10 H10 . . 118.1 ?
C9 C10 H10 . . 118.1 ?
O1 C11 O2 . . 105.9(2) ?
O1 C11 H11A . . 110.5 ?
O2 C11 H11A . . 110.5 ?
O1 C11 H11B . . 110.5 ?
O2 C11 H11B . . 110.5 ?
H11A C11 H11B . . 108.7 ?
N2 C12 C13' . . 111(10) ?
N2 C12 C13 . . 115(7) ?
N2 C12 H12A . . 108.6 ?
C13' C12 H12A . . 106.0 ?
C13 C12 H12A . . 108.6 ?
N2 C12 H12B . . 108.6 ?
C13' C12 H12B . . 113.0 ?
C13 C12 H12B . . 108.6 ?
H12A C12 H12B . . 107.6 ?
C18 C13 C14 . . 122(10) ?
C18 C13 C12 . . 121(10) ?
C14 C13 C12 . . 114(10) ?
C15 C14 C13 . . 117(8) ?
C15 C14 H14 . . 121.4 ?
C13 C14 H14 . . 121.4 ?
C16 C15 C14 . . 118.7(11) ?
C16 C15 H15 . . 120.6 ?
C14 C15 H15 . . 120.6 ?
C15 C16 O4 . . 128.5(13) ?
C15 C16 C17 . . 123.9(13) ?
O4 C16 C17 . . 107.5(12) ?
C14' C13' C12 . . 123(10) ?
C14' C13' C18 . . 107(10) ?
C12 C13' C18 . . 123(10) ?
C13' C14' C15' . . 125(10) ?
C13' C14' H14' . . 117.7 ?
C15' C14' H14' . . 117.7 ?
C14' C15' C16' . . 118.5(14) ?
C14' C15' H15' . . 120.7 ?
C16' C15' H15' . . 120.7 ?
C17 C16' C15' . . 118.0(19) ?
C17 C16' O4' . . 111(2) ?
C15' C16' O4' . . 130.9(19) ?
C16' C17 C18 . . 124.0(13) ?
C16' C17 O3 . . 102.3(14) ?
C18 C17 O3 . . 133.4(7) ?
C16' C17 O3' . . 106.3(16) ?
C18 C17 O3' . . 120.8(10) ?
C18 C17 C16 . . 117.3(8) ?
O3 C17 C16 . . 104.9(9) ?
O3' C17 C16 . . 121.9(12) ?
C13 C18 C17 . . 118(8) ?
C17 C18 C13' . . 122(10) ?
C13 C18 H18 . . 121.2 ?
C17 C18 H18 . . 121.2 ?
C13' C18 H18 . . 118.0 ?
O4 C19 O3 . . 109.0(10) ?
O4 C19 H19A . . 109.9 ?
O3 C19 H19A . . 109.9 ?
O4 C19 H19B . . 109.9 ?
O3 C19 H19B . . 109.9 ?
H19A C19 H19B . . 108.3 ?
O3' C19' O4' . . 100.6(15) ?
O3' C19' H19C . . 111.6 ?
O4' C19' H19C . . 111.6 ?
O3' C19' H19D . . 111.6 ?
O4' C19' H19D . . 111.6 ?
H19C C19' H19D . . 109.4 ?
N1 C20 C21 . . 115.9(2) ?
N1 C20 H20A . . 108.3 ?
C21 C20 H20A . . 108.3 ?
N1 C20 H20B . . 108.3 ?
C21 C20 H20B . . 108.3 ?
H20A C20 H20B . . 107.4 ?
C22 C21 C26 . . 121.6(3) ?
C22 C21 C20 . . 112.8(3) ?
C26 C21 C20 . . 125.5(2) ?
C21 C22 C23 . . 109.6(3) ?
C21 C22 H22 . . 125.2 ?
C23 C22 H22 . . 125.2 ?
O6 C23 C22 . . 121.5(3) ?
O6 C23 C24 . . 110.5(2) ?
C22 C23 C24 . . 128.0(2) ?
C25 C24 O5 . . 120.8(3) ?
C25 C24 C23 . . 124.1(3) ?
O5 C24 C23 . . 115.1(2) ?
C24 C25 C26 . . 108.6(3) ?
C24 C25 H25 . . 125.7 ?
C26 C25 H25 . . 125.7 ?
C25 C26 C21 . . 128.0(3) ?
C25 C26 H26 . . 116.0 ?
C21 C26 H26 . . 116.0 ?
O5 C27 O6 . . 116.9(2) ?
O5 C27 H27A . . 108.1 ?
O6 C27 H27A . . 108.1 ?
O5 C27 H27B . . 108.1 ?
O6 C27 H27B . . 108.1 ?
H27A C27 H27B . . 107.3 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C1 . 1.435(3) ?
N1 C20 . 1.458(4) ?
N1 C3 . 1.542(4) ?
N2 C12 . 1.379(4) ?
N2 C1 . 1.467(4) ?
N2 C2 . 1.541(4) ?
O1 C11 . 1.395(4) ?
O1 C8 . 1.474(4) ?
O2 C7 . 1.408(3) ?
O2 C11 . 1.482(4) ?
O3 C17 . 1.389(17) ?
O3 C19 . 1.409(17) ?
O4 C19 . 1.394(13) ?
O4 C16 . 1.402(18) ?
O3' C19' . 1.40(3) ?
O3' C17 . 1.43(3) ?
O4' C19' . 1.407(19) ?
O4' C16' . 1.41(3) ?
O5 C24 . 1.325(3) ?
O5 C27 . 1.413(4) ?
O6 C23 . 1.288(3) ?
O6 C27 . 1.486(4) ?
C1 C5 . 1.628(4) ?
C1 H1 . 0.9800 ?
C2 C3 . 1.528(5) ?
C2 C4 . 1.532(11) ?
C2 H2 . 0.9800 ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 C4' . 1.531(12) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C3 H3 . 0.9800 ?
C4 H4A . 0.9600 ?
C4 H4B . 0.9600 ?
C4 H4C . 0.9600 ?
C4' H4'1 . 0.9600 ?
C4' H4'2 . 0.9600 ?
C4' H4'3 . 0.9600 ?
C5 C10 . 1.385(4) ?
C5 C6 . 1.400(4) ?
C6 C7 . 1.461(4) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.369(4) ?
C8 C9 . 1.363(4) ?
C9 C10 . 1.497(4) ?
C9 H9 . 0.9300 ?
C10 H10 . 0.9300 ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C12 C13' . 1.4(3) ?
C12 C13 . 1.57(17) ?
C12 H12A . 0.9700 ?
C12 H12B . 0.9700 ?
C13 C18 . 1.3(2) ?
C13 C14 . 1.4(3) ?
C14 C15 . 1.392(14) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.277(19) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.474(18) ?
C13' C14' . 1.4(3) ?
C13' C18 . 1.4(4) ?
C14' C15' . 1.39(2) ?
C14' H14' . 0.9300 ?
C15' C16' . 1.41(3) ?
C15' H15' . 0.9300 ?
C16' C17 . 1.20(2) ?
C17 C18 . 1.367(5) ?
C18 H18 . 0.9300 ?
C19 H19A . 0.9700 ?
C19 H19B . 0.9700 ?
C19' H19C . 0.9700 ?
C19' H19D . 0.9700 ?
C20 C21 . 1.485(4) ?
C20 H20A . 0.9700 ?
C20 H20B . 0.9700 ?
C21 C22 . 1.322(4) ?
C21 C26 . 1.467(4) ?
C22 C23 . 1.351(4) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.458(4) ?
C24 C25 . 1.284(4) ?
C25 C26 . 1.379(4) ?
C25 H25 . 0.9300 ?
C26 H26 . 0.9300 ?
C27 H27A . 0.9700 ?
C27 H27B . 0.9700 ?
