#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:13:55 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178426 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/47/4024741.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_4024741
loop_
_publ_author_name
'O. Andrea Wong'
'Bin Wang'
'Mei-Xin Zhao'
'Yian Shi'
_publ_section_title
;
Asymmetric Epoxidation Catalyzed by α,α-Dimethylmorpholinone Ketone.
Methyl Group Effect on Spiro and Planar Transition States
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6335
_journal_page_last               6338
_journal_paper_doi               10.1021/jo900739q
_journal_volume                  74
_journal_year                    2009
_chemical_absolute_configuration rm
_chemical_formula_sum            'C20 H25 N O6'
_chemical_formula_weight         375.41
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'Bruker SHELXTL'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.4164(3)
_cell_length_b                   17.5391(5)
_cell_length_c                   21.0938(6)
_cell_measurement_reflns_used    8191
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.46
_cell_measurement_theta_min      2.52
_cell_volume                     3853.72(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Apex2 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0824
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            44539
_diffrn_reflns_theta_full        30.47
_diffrn_reflns_theta_max         30.47
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.9935
_exptl_absorpt_correction_T_min  0.9648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1997'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.752
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         11127
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.752
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0529
_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)+(0.1414P)²+2.4723P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1397
_refine_ls_wR_factor_ref         0.1812
_reflns_number_gt                7589
_reflns_number_total             11127
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo900739q_si_001.cif
_cod_data_source_block           ys140
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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:

'_cell_measurement_temperature' value '100.0K' was changed to '100.0'
- the value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               4024741
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'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_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
N1 N 0.3810(2) 0.03911(12) 0.10693(10) 0.0163(4) Uani 1 1 d . . .
O1 O 0.18902(17) 0.10497(10) 0.18298(8) 0.0171(4) Uani 1 1 d . . .
O2 O 0.42688(19) 0.16080(12) 0.27703(9) 0.0247(4) Uani 1 1 d . . .
O3 O 0.2414(2) 0.25656(11) 0.32607(9) 0.0230(4) Uani 1 1 d . . .
O4 O 0.0913(2) 0.16334(11) 0.30830(9) 0.0222(4) Uani 1 1 d . . .
O5 O 0.32660(19) 0.19391(10) 0.13319(8) 0.0177(4) Uani 1 1 d . . .
O6 O 0.3490(2) 0.05984(11) 0.00166(8) 0.0213(4) Uani 1 1 d . . .
C1 C 0.3135(2) 0.13747(15) 0.18012(12) 0.0162(5) Uani 1 1 d . . .
C2 C 0.0866(3) 0.15892(16) 0.19290(12) 0.0204(5) Uani 1 1 d . . .
H2A H 0.0061 0.1314 0.1963 0.024 Uiso 1 1 calc R . .
H2B H 0.0809 0.1922 0.1563 0.024 Uiso 1 1 calc R . .
C3 C 0.1044(3) 0.20689(15) 0.25134(12) 0.0208(5) Uani 1 1 d . . .
H3A H 0.0420 0.2487 0.2513 0.025 Uiso 1 1 calc R . .
C4 C 0.2386(3) 0.23867(15) 0.26050(12) 0.0198(5) Uani 1 1 d . . .
H4A H 0.2508 0.2847 0.2349 0.024 Uiso 1 1 calc R . .
C5 C 0.3382(3) 0.17843(14) 0.24324(12) 0.0174(5) Uani 1 1 d . . .
C6 C 0.1515(3) 0.20607(16) 0.35755(13) 0.0242(6) Uani 1 1 d . . .
C7 C 0.2230(4) 0.15157(19) 0.40020(14) 0.0335(7) Uani 1 1 d . . .
H7A H 0.2826 0.1223 0.3754 0.050 Uiso 1 1 calc R . .
H7B H 0.1630 0.1179 0.4204 0.050 Uiso 1 1 calc R . .
H7C H 0.2688 0.1799 0.4319 0.050 Uiso 1 1 calc R . .
C8 C 0.0547(4) 0.2552(2) 0.39298(17) 0.0365(8) Uani 1 1 d . . .
H8A H 0.0119 0.2883 0.3636 0.055 Uiso 1 1 calc R . .
H8B H 0.0985 0.2852 0.4243 0.055 Uiso 1 1 calc R . .
H8C H -0.0073 0.2230 0.4134 0.055 Uiso 1 1 calc R . .
C9 C 0.4062(3) 0.07266(14) 0.16945(11) 0.0163(5) Uani 1 1 d . . .
H9A H 0.4938 0.0914 0.1713 0.020 Uiso 1 1 calc R . .
H9B H 0.3954 0.0344 0.2022 0.020 Uiso 1 1 calc R . .
C10 C 0.3554(2) 0.08417(15) 0.05577(12) 0.0173(5) Uani 1 1 d . . .
C11 C 0.3291(3) 0.16923(15) 0.06686(11) 0.0168(5) Uani 1 1 d . . .
C12 C 0.1991(3) 0.18811(16) 0.03736(13) 0.0212(5) Uani 1 1 d . . .
H12A H 0.1806 0.2412 0.0436 0.032 Uiso 1 1 calc R . .
H12B H 0.1336 0.1579 0.0572 0.032 Uiso 1 1 calc R . .
H12C H 0.2015 0.1771 -0.0072 0.032 Uiso 1 1 calc R . .
C13 C 0.4369(3) 0.21525(17) 0.03620(13) 0.0234(6) Uani 1 1 d . . .
H13A H 0.4216 0.2687 0.0427 0.035 Uiso 1 1 calc R . .
H13B H 0.4393 0.2047 -0.0084 0.035 Uiso 1 1 calc R . .
H13C H 0.5175 0.2013 0.0550 0.035 Uiso 1 1 calc R . .
C14 C 0.3859(3) -0.04215(15) 0.10043(12) 0.0182(5) Uani 1 1 d . . .
C15 C 0.4852(3) -0.08287(16) 0.12772(13) 0.0230(6) Uani 1 1 d . . .
H15A H 0.5519 -0.0573 0.1478 0.028 Uiso 1 1 calc R . .
C16 C 0.4853(3) -0.16215(17) 0.12514(14) 0.0285(7) Uani 1 1 d . . .
H16A H 0.5527 -0.1891 0.1435 0.034 Uiso 1 1 calc R . .
C17 C 0.3867(4) -0.20156(17) 0.09567(14) 0.0315(7) Uani 1 1 d . . .
C18 C 0.2870(3) -0.15986(17) 0.06932(13) 0.0277(6) Uani 1 1 d . . .
H18A H 0.2193 -0.1854 0.0500 0.033 Uiso 1 1 calc R . .
C19 C 0.2860(3) -0.08055(16) 0.07124(13) 0.0231(6) Uani 1 1 d . . .
H19A H 0.2186 -0.0535 0.0530 0.028 Uiso 1 1 calc R . .
C20 C 0.3860(5) -0.28762(17) 0.09295(17) 0.0478(11) Uani 1 1 d . . .
H20A H 0.4617 -0.3070 0.1134 0.072 Uiso 1 1 calc R . .
H20B H 0.3848 -0.3039 0.0495 0.072 Uiso 1 1 calc R . .
H20C H 0.3112 -0.3067 0.1143 0.072 Uiso 1 1 calc R . .
N1A N 0.7244(2) 0.28286(12) 0.18080(11) 0.0184(5) Uani 1 1 d . . .
O1A O 0.59332(18) 0.38718(10) 0.10297(8) 0.0180(4) Uani 1 1 d . . .
O2A O 0.37741(19) 0.39632(11) 0.22268(9) 0.0233(4) Uani 1 1 d . . .
O3A O 0.36927(19) 0.46826(12) 0.04768(9) 0.0253(5) Uani 1 1 d . . .
O4A O 0.28271(19) 0.50837(11) 0.14203(9) 0.0212(4) Uani 1 1 d . . .
O5A O 0.67153(19) 0.44035(10) 0.19779(9) 0.0193(4) Uani 1 1 d . . .
O6A O 0.93264(18) 0.31274(11) 0.16084(9) 0.0222(4) Uani 1 1 d . . .
C1A C 0.5815(2) 0.39082(14) 0.16991(12) 0.0165(5) Uani 1 1 d . . .
C2A C 0.5932(3) 0.46066(15) 0.07299(12) 0.0189(5) Uani 1 1 d . . .
H2AA H 0.6072 0.4542 0.0278 0.023 Uiso 1 1 calc R . .
H2AB H 0.6637 0.4907 0.0897 0.023 Uiso 1 1 calc R . .
C3A C 0.4690(2) 0.50321(15) 0.08328(12) 0.0173(5) Uani 1 1 d . . .
H3AA H 0.4790 0.5565 0.0701 0.021 Uiso 1 1 calc R . .
C4A C 0.4165(2) 0.49987(15) 0.15080(12) 0.0168(5) Uani 1 1 d . . .
H4AA H 0.4494 0.5433 0.1750 0.020 Uiso 1 1 calc R . .
C5A C 0.4498(3) 0.42558(15) 0.18553(11) 0.0165(5) Uani 1 1 d . . .
C6A C 0.2497(3) 0.47663(15) 0.08101(13) 0.0201(5) Uani 1 1 d . . .
C7A C 0.1630(3) 0.53376(18) 0.04783(15) 0.0301(7) Uani 1 1 d . . .
H7AA H 0.2054 0.5823 0.0457 0.045 Uiso 1 1 calc R . .
H7AB H 0.0843 0.5389 0.0711 0.045 Uiso 1 1 calc R . .
H7AC H 0.1446 0.5162 0.0057 0.045 Uiso 1 1 calc R . .
C8A C 0.1905(3) 0.39856(17) 0.08641(15) 0.0275(6) Uani 1 1 d . . .
H8AA H 0.2491 0.3650 0.1077 0.041 Uiso 1 1 calc R . .
H8AB H 0.1727 0.3791 0.0448 0.041 Uiso 1 1 calc R . .
H8AC H 0.1121 0.4018 0.1101 0.041 Uiso 1 1 calc R . .
C9A C 0.5945(3) 0.31015(15) 0.19463(13) 0.0181(5) Uani 1 1 d . . .
H9AA H 0.5793 0.3092 0.2400 0.022 Uiso 1 1 calc R . .
H9AB H 0.5317 0.2774 0.1743 0.022 Uiso 1 1 calc R . .
C10A C 0.8249(3) 0.33220(15) 0.17764(12) 0.0178(5) Uani 1 1 d . . .
C11A C 0.8037(3) 0.41253(15) 0.20328(13) 0.0189(5) Uani 1 1 d . . .
C12A C 0.8900(3) 0.46938(15) 0.17029(14) 0.0232(6) Uani 1 1 d . . .
H12D H 0.8700 0.4705 0.1259 0.035 Uiso 1 1 calc R . .
H12E H 0.9781 0.4546 0.1759 0.035 Uiso 1 1 calc R . .
H12F H 0.8768 0.5191 0.1881 0.035 Uiso 1 1 calc R . .
C13A C 0.8330(3) 0.40841(17) 0.27446(13) 0.0246(6) Uani 1 1 d . . .
H13D H 0.8213 0.4579 0.2931 0.037 Uiso 1 1 calc R . .
H13E H 0.9201 0.3922 0.2806 0.037 Uiso 1 1 calc R . .
H13F H 0.7759 0.3726 0.2943 0.037 Uiso 1 1 calc R . .
C14A C 0.7457(3) 0.20275(14) 0.16968(12) 0.0163(5) Uani 1 1 d . . .
C15A C 0.7767(3) 0.17691(15) 0.10928(12) 0.0203(5) Uani 1 1 d . . .
H15B H 0.7799 0.2108 0.0754 0.024 Uiso 1 1 calc R . .
C16A C 0.8030(3) 0.09975(16) 0.10000(13) 0.0227(6) Uani 1 1 d . . .
H16B H 0.8253 0.0828 0.0597 0.027 Uiso 1 1 calc R . .
C17A C 0.7967(3) 0.04748(15) 0.14973(13) 0.0203(5) Uani 1 1 d . . .
C18A C 0.7633(3) 0.07438(15) 0.20950(13) 0.0200(5) Uani 1 1 d . . .
H18B H 0.7579 0.0404 0.2432 0.024 Uiso 1 1 calc R . .
C19A C 0.7377(3) 0.15143(15) 0.21985(12) 0.0188(5) Uani 1 1 d . . .
H19B H 0.7153 0.1685 0.2601 0.023 Uiso 1 1 calc R . .
C20A C 0.8323(3) -0.03502(16) 0.13941(16) 0.0288(6) Uani 1 1 d . . .
H20D H 0.8219 -0.0627 0.1783 0.043 Uiso 1 1 calc R . .
H20E H 0.9202 -0.0382 0.1259 0.043 Uiso 1 1 calc R . .
H20F H 0.7777 -0.0566 0.1075 0.043 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
C10 N1 C14 120.5(2) . . ?
C10 N1 C9 120.9(2) . . ?
C14 N1 C9 118.6(2) . . ?
C1 O1 C2 114.79(19) . . ?
C4 O3 C6 107.4(2) . . ?
C6 O4 C3 106.8(2) . . ?
C1 O5 C11 117.77(19) . . ?
O5 C1 O1 113.7(2) . . ?
O5 C1 C9 111.3(2) . . ?
O1 C1 C9 106.8(2) . . ?
O5 C1 C5 105.4(2) . . ?
O1 C1 C5 107.7(2) . . ?
C9 C1 C5 112.0(2) . . ?
O1 C2 C3 113.3(2) . . ?
O4 C3 C2 112.2(2) . . ?
O4 C3 C4 100.2(2) . . ?
C2 C3 C4 115.1(2) . . ?
O3 C4 C3 103.0(2) . . ?
O3 C4 C5 111.9(2) . . ?
C3 C4 C5 110.0(2) . . ?
O2 C5 C4 123.9(2) . . ?
O2 C5 C1 121.4(2) . . ?
C4 C5 C1 114.7(2) . . ?
O4 C6 O3 105.7(2) . . ?
O4 C6 C7 108.6(2) . . ?
O3 C6 C7 110.0(3) . . ?
O4 C6 C8 111.3(3) . . ?
O3 C6 C8 107.9(2) . . ?
C7 C6 C8 113.1(3) . . ?
N1 C9 C1 108.8(2) . . ?
O6 C10 N1 123.2(2) . . ?
O6 C10 C11 118.2(2) . . ?
N1 C10 C11 118.5(2) . . ?
O5 C11 C12 108.0(2) . . ?
O5 C11 C13 105.2(2) . . ?
C12 C11 C13 111.4(2) . . ?
O5 C11 C10 115.9(2) . . ?
C12 C11 C10 107.9(2) . . ?
C13 C11 C10 108.6(2) . . ?
C15 C14 C19 119.8(2) . . ?
C15 C14 N1 120.0(2) . . ?
C19 C14 N1 120.0(2) . . ?
C14 C15 C16 120.1(3) . . ?
C17 C16 C15 121.0(3) . . ?
C16 C17 C18 118.2(3) . . ?
C16 C17 C20 121.3(3) . . ?
C18 C17 C20 120.6(3) . . ?
C17 C18 C19 121.4(3) . . ?
C14 C19 C18 119.6(3) . . ?
C10A N1A C14A 119.6(2) . . ?
C10A N1A C9A 120.9(2) . . ?
C14A N1A C9A 119.6(2) . . ?
C1A O1A C2A 113.46(19) . . ?
C3A O3A C6A 109.32(19) . . ?
C4A O4A C6A 108.1(2) . . ?
C1A O5A C11A 116.96(19) . . ?
O5A C1A O1A 112.7(2) . . ?
O5A C1A C9A 111.9(2) . . ?
O1A C1A C9A 107.0(2) . . ?
O5A C1A C5A 105.08(19) . . ?
O1A C1A C5A 108.0(2) . . ?
C9A C1A C5A 112.1(2) . . ?
O1A C2A C3A 112.4(2) . . ?
O3A C3A C2A 109.7(2) . . ?
O3A C3A C4A 102.4(2) . . ?
C2A C3A C4A 115.0(2) . . ?
O4A C4A C3A 103.1(2) . . ?
O4A C4A C5A 112.0(2) . . ?
C3A C4A C5A 113.4(2) . . ?
O2A C5A C4A 122.1(2) . . ?
O2A C5A C1A 122.0(2) . . ?
C4A C5A C1A 115.9(2) . . ?
O3A C6A O4A 105.6(2) . . ?
O3A C6A C8A 107.4(2) . . ?
O4A C6A C8A 112.4(2) . . ?
O3A C6A C7A 110.9(2) . . ?
O4A C6A C7A 107.3(2) . . ?
C8A C6A C7A 113.1(2) . . ?
N1A C9A C1A 108.6(2) . . ?
O6A C10A N1A 122.8(2) . . ?
O6A C10A C11A 119.5(2) . . ?
N1A C10A C11A 117.3(2) . . ?
O5A C11A C12A 107.6(2) . . ?
O5A C11A C10A 114.6(2) . . ?
C12A C11A C10A 111.1(2) . . ?
O5A C11A C13A 106.3(2) . . ?
C12A C11A C13A 111.3(2) . . ?
C10A C11A C13A 105.9(2) . . ?
C15A C14A C19A 120.0(2) . . ?
C15A C14A N1A 120.2(2) . . ?
C19A C14A N1A 119.8(2) . . ?
C14A C15A C16A 119.4(2) . . ?
C17A C16A C15A 121.5(3) . . ?
C18A C17A C16A 118.1(2) . . ?
C18A C17A C20A 121.2(3) . . ?
C16A C17A C20A 120.7(3) . . ?
C17A C18A C19A 121.2(2) . . ?
C14A C19A C18A 119.7(2) . . ?
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
N1 C10 1.364(3) . ?
N1 C14 1.433(3) . ?
N1 C9 1.468(3) . ?
O1 C1 1.418(3) . ?
O1 C2 1.441(3) . ?
O2 C5 1.207(3) . ?
O3 C4 1.419(3) . ?
O3 C6 1.450(4) . ?
O4 C6 1.426(3) . ?
O4 C3 1.430(3) . ?
O5 C1 1.407(3) . ?
O5 C11 1.465(3) . ?
O6 C10 1.220(3) . ?
C1 C9 1.509(4) . ?
C1 C5 1.535(4) . ?
C2 C3 1.504(4) . ?
C3 C4 1.517(4) . ?
C4 C5 1.525(4) . ?
C6 C7 1.509(4) . ?
C6 C8 1.522(4) . ?
C10 C11 1.535(4) . ?
C11 C12 1.526(4) . ?
C11 C13 1.526(4) . ?
C14 C15 1.382(4) . ?
C14 C19 1.384(4) . ?
C15 C16 1.391(4) . ?
C16 C17 1.386(5) . ?
C17 C18 1.387(5) . ?
C17 C20 1.510(4) . ?
C18 C19 1.392(4) . ?
N1A C10A 1.361(3) . ?
N1A C14A 1.442(3) . ?
N1A C9A 1.464(3) . ?
O1A C1A 1.419(3) . ?
O1A C2A 1.436(3) . ?
O2A C5A 1.202(3) . ?
O3A C3A 1.421(3) . ?
O3A C6A 1.438(3) . ?
O4A C4A 1.413(3) . ?
O4A C6A 1.444(3) . ?
O5A C1A 1.407(3) . ?
O5A C11A 1.465(3) . ?
O6A C10A 1.225(3) . ?
C1A C9A 1.514(4) . ?
C1A C5A 1.537(4) . ?
C2A C3A 1.510(4) . ?
C3A C4A 1.527(4) . ?
C4A C5A 1.535(4) . ?
C6A C8A 1.506(4) . ?
C6A C7A 1.519(4) . ?
C10A C11A 1.525(4) . ?
C11A C12A 1.512(4) . ?
C11A C13A 1.534(4) . ?
C14A C15A 1.390(4) . ?
C14A C19A 1.392(4) . ?
C15A C16A 1.395(4) . ?
C16A C17A 1.395(4) . ?
C17A C18A 1.391(4) . ?
C17A C20A 1.510(4) . ?
C18A C19A 1.394(4) . ?
