#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006212.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_2006212
loop_
_publ_author_name
'Abboud, K. A.'
'Toporek, S. S.'
'Horenstein, B. A.'
_publ_section_title
;
2,3-Di-O-benzoyl-1-O-p-nitrophenyl-6-O-pivaloyl-4-O-(3',4',6'-tri-O-acetyl-2'-deoxy-2'-N-phthalimido-\b-D-1'-glucopyranosyl)-\b-D-glucopyranose
;
_journal_issue 6
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first 742
_journal_page_last 744
_journal_volume 53
_journal_year 1997
_chemical_formula_sum 'C51 H50 N2 O20'
_chemical_formula_weight 1010.93
_chemical_name_systematic
;
?
;
_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'
_audit_creation_method SHELXTL5
_cell_angle_alpha 90.00
_cell_angle_beta 94.2970(10)
_cell_angle_gamma 90.00
_cell_formula_units_Z 2
_cell_length_a 7.0923(2)
_cell_length_b 23.1347(5)
_cell_length_c 15.1181(3)
_cell_measurement_reflns_used 8192
_cell_measurement_temperature 173(2)
_cell_measurement_theta_max 25.00
_cell_measurement_theta_min 1.35
_cell_volume 2473.58(10)
_computing_cell_refinement 'SMART & SAINT (Siemens, 1995)'
_computing_data_collection 'SMART (Siemens, 1995)'
_computing_data_reduction 'SHELXTL5 (Sheldrick, 1995)'
_computing_molecular_graphics SHELXTL5
_computing_publication_material SHELXTL5
_computing_structure_refinement SHELXTL5
_computing_structure_solution SHELXTL5
_diffrn_ambient_temperature 173(2)
_diffrn_measurement_device 'SMART PLATFORM'
_diffrn_measurement_method '\w scan'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'normal-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0357
_diffrn_reflns_av_sigmaI/netI 0.0573
_diffrn_reflns_limit_h_max 9
_diffrn_reflns_limit_h_min -9
_diffrn_reflns_limit_k_max 29
_diffrn_reflns_limit_k_min -22
_diffrn_reflns_limit_l_max 19
_diffrn_reflns_limit_l_min -17
_diffrn_reflns_number 15459
_diffrn_reflns_theta_max 25.00
_diffrn_reflns_theta_min 1.35
_diffrn_standards_decay_% '< 1'
_exptl_absorpt_coefficient_mu 0.106
_exptl_absorpt_correction_T_max 0.992
_exptl_absorpt_correction_T_min 0.967
_exptl_absorpt_correction_type
'integration, based on measured crystal faces (SHELXTL5; Sheldrick, 1995)'
_exptl_crystal_colour 'Colorless '
_exptl_crystal_density_diffrn 1.357
_exptl_crystal_description Needle
_exptl_crystal_F_000 1060
_exptl_crystal_size_max 0.36
_exptl_crystal_size_mid 0.30
_exptl_crystal_size_min 0.08
_refine_diff_density_max 0.227
_refine_diff_density_min -0.225
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack -0.4(8)
_refine_ls_extinction_coef 0.0083(8)
_refine_ls_extinction_method SHELXTL5
_refine_ls_goodness_of_fit_all 1.044
_refine_ls_goodness_of_fit_obs 1.053
_refine_ls_hydrogen_treatment noref
_refine_ls_matrix_type full
_refine_ls_number_parameters 659
_refine_ls_number_reflns 7125
_refine_ls_number_restraints 1
_refine_ls_restrained_S_all 1.118
_refine_ls_restrained_S_obs 1.053
_refine_ls_R_factor_all 0.0602
_refine_ls_R_factor_obs 0.0450
_refine_ls_shift/esd_max 0.02
_refine_ls_shift/esd_mean 0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w = 1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.5645P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_all 0.1201
_refine_ls_wR_factor_obs 0.1028
_reflns_number_observed 5991
_reflns_number_total 7143
_reflns_observed_criterion >2sigma(I)
_[local]_cod_data_source_file fg1246.cif
_[local]_cod_data_source_block 1
_[local]_cod_cif_authors_sg_H-M 'P 21'
_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_values 1715 2011-07-08 13:25:40Z adriana
;
_cod_original_cell_volume 2473.60(10)
_cod_database_code 2006212
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O1 0.0356(12) 0.0358(13) 0.0306(12) 0.0029(10) 0.0033(10) 0.0085(10)
O2 0.0287(11) 0.0287(13) 0.0387(13) 0.0004(9) 0.0001(10) 0.0005(10)
O2A 0.0369(13) 0.0356(15) 0.062(2) 0.0003(11) -0.0071(12) -0.0065(13)
O3 0.0312(11) 0.0323(13) 0.0280(12) -0.0041(10) 0.0053(9) -0.0018(10)
O3' 0.0297(11) 0.0314(13) 0.0303(12) 0.0065(10) -0.0012(9) -0.0005(10)
O3A 0.053(2) 0.060(2) 0.048(2) -0.0267(14) 0.0156(13) -0.0182(13)
O3'A 0.066(2) 0.056(2) 0.067(2) 0.0219(15) -0.016(2) -0.029(2)
O4 0.0289(11) 0.0298(12) 0.0245(11) -0.0033(9) -0.0007(9) 0.0048(9)
O4' 0.0351(12) 0.0367(14) 0.0285(12) -0.0005(10) 0.0015(10) 0.0075(10)
O4'A 0.061(2) 0.084(2) 0.040(2) -0.013(2) -0.0159(14) 0.016(2)
O5 0.0386(12) 0.0283(13) 0.0256(12) 0.0006(10) 0.0031(10) 0.0036(9)
O5' 0.0314(12) 0.0288(12) 0.0253(11) 0.0024(10) 0.0059(9) -0.0003(10)
O5'A 0.079(2) 0.077(2) 0.049(2) -0.017(2) 0.033(2) -0.008(2)
O6 0.0397(13) 0.0476(15) 0.0273(12) 0.0076(11) 0.0085(10) 0.0015(11)
O6' 0.0437(14) 0.0415(15) 0.0314(13) 0.0008(11) 0.0106(11) -0.0054(11)
O6A 0.053(2) 0.057(2) 0.0334(14) -0.0022(13) 0.0049(12) -0.0037(13)
O7 0.081(3) 0.095(3) 0.088(3) 0.006(2) 0.052(2) 0.026(2)
O8 0.120(3) 0.127(4) 0.054(2) 0.041(3) 0.041(2) 0.033(2)
O9 0.0339(13) 0.0407(15) 0.0364(13) -0.0093(11) 0.0031(10) -0.0055(11)
O10 0.0278(12) 0.056(2) 0.0407(14) -0.0050(12) 0.0031(11) -0.0057(12)
N1 0.096(3) 0.058(2) 0.052(2) 0.030(2) 0.042(2) 0.019(2)
N2 0.0269(13) 0.0313(15) 0.0256(14) -0.0021(11) 0.0047(11) -0.0027(12)
C1 0.030(2) 0.028(2) 0.033(2) 0.0019(14) -0.0014(14) 0.0042(15)
C1' 0.026(2) 0.028(2) 0.025(2) 0.0012(13) 0.0035(13) 0.0027(13)
C2 0.029(2) 0.025(2) 0.033(2) -0.0010(13) 0.0012(14) -0.0021(14)
C2' 0.025(2) 0.028(2) 0.026(2) -0.0002(13) 0.0011(13) -0.0002(13)
C3 0.028(2) 0.027(2) 0.027(2) -0.0034(13) 0.0060(13) 0.0041(14)
C3' 0.024(2) 0.028(2) 0.029(2) 0.0006(13) -0.0022(13) -0.0011(14)
C4 0.024(2) 0.030(2) 0.026(2) -0.0008(13) -0.0029(13) 0.0032(14)
C4' 0.030(2) 0.030(2) 0.025(2) -0.0014(14) 0.0025(13) 0.0019(14)
C5 0.028(2) 0.029(2) 0.030(2) 0.0008(13) 0.0011(14) 0.0077(14)
C5' 0.031(2) 0.028(2) 0.026(2) -0.0016(13) 0.0045(13) 0.0039(14)
C6 0.044(2) 0.038(2) 0.031(2) 0.008(2) 0.012(2) 0.003(2)
C6' 0.033(2) 0.036(2) 0.035(2) 0.0014(15) 0.0070(15) 0.002(2)
C7 0.040(2) 0.026(2) 0.035(2) 0.0034(14) 0.008(2) 0.0037(14)
C8 0.047(2) 0.033(2) 0.031(2) 0.005(2) 0.000(2) 0.005(2)
C9 0.068(3) 0.037(2) 0.027(2) 0.010(2) 0.005(2) 0.005(2)
C10 0.062(3) 0.039(2) 0.040(2) 0.012(2) 0.023(2) 0.007(2)
C11 0.045(2) 0.038(2) 0.057(3) 0.006(2) 0.014(2) 0.008(2)
C12 0.042(2) 0.038(2) 0.036(2) 0.005(2) 0.010(2) 0.007(2)
C13 0.032(2) 0.033(2) 0.034(2) -0.003(2) 0.0003(15) 0.007(2)
C14 0.032(2) 0.032(2) 0.033(2) -0.0004(14) 0.0062(14) 0.0027(15)
C15 0.036(2) 0.040(2) 0.046(2) 0.003(2) 0.004(2) -0.002(2)
C16 0.040(2) 0.039(2) 0.059(2) 0.008(2) 0.006(2) 0.003(2)
C17 0.055(2) 0.035(2) 0.060(3) 0.002(2) 0.019(2) -0.002(2)
C18 0.052(2) 0.037(2) 0.049(2) -0.007(2) 0.013(2) -0.002(2)
C19 0.036(2) 0.039(2) 0.040(2) -0.003(2) 0.008(2) 0.003(2)
C20 0.036(2) 0.031(2) 0.034(2) -0.0012(15) 0.0045(15) -0.0021(15)
C21 0.036(2) 0.024(2) 0.035(2) 0.0024(14) 0.0071(15) -0.0022(14)
C22 0.041(2) 0.042(2) 0.037(2) 0.002(2) 0.006(2) -0.004(2)
C23 0.037(2) 0.051(3) 0.060(3) -0.002(2) 0.012(2) -0.007(2)
C24 0.059(3) 0.069(3) 0.057(3) 0.001(2) 0.029(2) -0.007(2)
C25 0.066(3) 0.070(3) 0.042(2) -0.004(2) 0.016(2) -0.009(2)
C26 0.046(2) 0.045(2) 0.038(2) -0.003(2) 0.005(2) -0.009(2)
C27 0.061(3) 0.042(2) 0.035(2) 0.008(2) 0.014(2) 0.000(2)
C28 0.086(3) 0.064(3) 0.042(2) -0.007(3) 0.017(2) -0.011(2)
C29 0.044(2) 0.054(3) 0.027(2) 0.010(2) 0.007(2) 0.011(2)
C30 0.070(3) 0.051(3) 0.049(2) 0.016(2) 0.009(2) 0.021(2)
C31 0.036(2) 0.032(2) 0.043(2) 0.003(2) 0.001(2) -0.007(2)
C32 0.043(2) 0.039(2) 0.059(2) 0.012(2) -0.004(2) 0.003(2)
C33 0.033(2) 0.028(2) 0.024(2) 0.0009(14) 0.0008(14) 0.0018(14)
C34 0.040(2) 0.023(2) 0.029(2) 0.0031(14) 0.0036(14) 0.0008(14)
C35 0.053(2) 0.033(2) 0.033(2) -0.004(2) 0.006(2) -0.003(2)
C36 0.075(3) 0.038(2) 0.034(2) 0.006(2) 0.018(2) -0.006(2)
C37 0.061(3) 0.046(2) 0.041(2) 0.010(2) 0.023(2) -0.007(2)
C38 0.041(2) 0.048(2) 0.040(2) 0.004(2) 0.010(2) 0.003(2)
C39 0.036(2) 0.036(2) 0.024(2) 0.0077(15) 0.0059(14) 0.0032(14)
C40 0.024(2) 0.033(2) 0.033(2) 0.0009(14) 0.0031(14) 0.0039(15)
C41 0.045(2) 0.029(2) 0.030(2) 0.003(2) 0.004(2) -0.0036(15)
C42 0.040(2) 0.035(2) 0.029(2) 0.000(2) 0.0096(15) -0.003(2)
C43 0.061(2) 0.042(2) 0.038(2) 0.000(2) 0.008(2) 0.007(2)
C44 0.053(2) 0.047(2) 0.037(2) -0.009(2) 0.009(2) -0.009(2)
C45 0.047(2) 0.056(3) 0.037(2) -0.001(2) 0.010(2) -0.007(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
O1 0.2232(3) 0.64340(10) 0.49531(14) 0.0340(5) Uani d . 1 O
O2 0.1163(3) 0.66886(9) 0.66910(15) 0.0321(5) Uani d . 1 O
O2A -0.1798(3) 0.64520(10) 0.6179(2) 0.0452(6) Uani d . 1 O
O3 0.1707(3) 0.57941(9) 0.79354(14) 0.0303(5) Uani d . 1 O
O3' 0.7920(3) 0.35748(10) 0.95194(14) 0.0307(5) Uani d . 1 O
O3A 0.3525(4) 0.63850(13) 0.8833(2) 0.0531(7) Uani d . 1 O
O3'A 0.8049(4) 0.28646(13) 0.8521(2) 0.0639(9) Uani d . 1 O
O4 0.5149(3) 0.50840(9) 0.76981(13) 0.0279(5) Uani d . 1 O
O4' 0.4328(3) 0.34727(10) 1.02753(14) 0.0335(5) Uani d . 1 O
O4'A 0.6393(4) 0.35647(14) 1.1474(2) 0.0628(8) Uani d . 1 O
O5 0.3798(3) 0.56435(9) 0.54829(13) 0.0308(5) Uani d . 1 O
O5' 0.3907(3) 0.47945(9) 0.89730(13) 0.0283(5) Uani d . 1 O
O5'A 0.1099(5) 0.48232(15) 1.1784(2) 0.0672(9) Uani d . 1 O
O6 0.6254(3) 0.48050(11) 0.49778(14) 0.0379(6) Uani d . 1 O
O6' 0.3215(3) 0.49144(11) 1.07694(14) 0.0385(6) Uani d . 1 O
O6A 0.9126(4) 0.48999(12) 0.5696(2) 0.0478(7) Uani d . 1 O
O7 0.8107(6) 0.7241(2) 0.2299(2) 0.0856(12) Uani d . 1 O
O8 0.5568(6) 0.7192(2) 0.1424(2) 0.0984(14) Uani d . 1 O
O9 0.4471(3) 0.34361(10) 0.71877(15) 0.0370(6) Uani d . 1 O
O10 1.0227(3) 0.43038(11) 0.7775(2) 0.0414(6) Uani d . 1 O
N1 0.6421(7) 0.7146(2) 0.2151(3) 0.0669(12) Uani d . 1 N
N2 0.7137(3) 0.39779(12) 0.7622(2) 0.0278(6) Uani d . 1 N
C1 0.3188(4) 0.61954(14) 0.5719(2) 0.0305(7) Uani d . 1 C
H1A 0.4267(4) 0.64375(14) 0.5924(2) 0.037 Uiso calc R 1 H
C1' 0.4645(4) 0.45992(13) 0.8175(2) 0.0260(7) Uani d . 1 C
H1'A 0.3708(4) 0.43654(13) 0.7825(2) 0.031 Uiso calc R 1 H
C2 0.1835(4) 0.61289(14) 0.6442(2) 0.0291(7) Uani d . 1 C
H2A 0.0775(4) 0.58766(14) 0.6246(2) 0.035 Uiso calc R 1 H
C2' 0.6450(4) 0.42463(14) 0.8421(2) 0.0263(7) Uani d . 1 C
H2'A 0.7428(4) 0.45100(14) 0.8674(2) 0.032 Uiso calc R 1 H
C3 0.2973(4) 0.58690(14) 0.7248(2) 0.0272(7) Uani d . 1 C
H3A 0.3991(4) 0.61345(14) 0.7452(2) 0.033 Uiso calc R 1 H
C3' 0.6117(4) 0.37800(14) 0.9106(2) 0.0274(7) Uani d . 1 C
H3'A 0.5451(4) 0.34548(14) 0.8808(2) 0.033 Uiso calc R 1 H
C4 0.3818(4) 0.52879(14) 0.6998(2) 0.0270(7) Uani d . 1 C
H4A 0.2807(4) 0.50028(14) 0.6881(2) 0.032 Uiso calc R 1 H
C4' 0.4992(4) 0.39857(14) 0.9858(2) 0.0282(7) Uani d . 1 C
H4'A 0.5774(4) 0.42215(14) 1.0281(2) 0.034 Uiso calc R 1 H
C5 0.4929(4) 0.53587(14) 0.6177(2) 0.0292(7) Uani d . 1 C
H5A 0.6092(4) 0.55783(14) 0.6326(2) 0.035 Uiso calc R 1 H
C5' 0.3254(4) 0.43229(14) 0.9478(2) 0.0279(7) Uani d . 1 C
H5'A 0.2483(4) 0.40678(14) 0.9080(2) 0.033 Uiso calc R 1 H
C6 0.5396(5) 0.4774(2) 0.5811(2) 0.0375(8) Uani d . 1 C
H6A 0.6251(5) 0.4574(2) 0.6239(2) 0.045 Uiso calc R 1 H
H6B 0.4245(5) 0.4547(2) 0.5730(2) 0.045 Uiso calc R 1 H
C6' 0.2038(5) 0.4553(2) 1.0172(2) 0.0345(8) Uani d . 1 C
H6'A 0.0999(5) 0.4777(2) 0.9895(2) 0.041 Uiso calc R 1 H
H6'B 0.1517(5) 0.4236(2) 1.0496(2) 0.041 Uiso calc R 1 H
C7 0.3354(5) 0.65902(14) 0.4277(2) 0.0337(8) Uani d . 1 C
C8 0.2396(5) 0.6739(2) 0.3476(2) 0.0371(8) Uani d . 1 C
H8A 0.1084(5) 0.6714(2) 0.3413(2) 0.045 Uiso calc R 1 H
C9 0.3360(6) 0.6921(2) 0.2776(2) 0.0438(9) Uani d . 1 C
H9A 0.2719(6) 0.7019(2) 0.2238(2) 0.053 Uiso calc R 1 H
C10 0.5316(6) 0.6956(2) 0.2889(3) 0.0459(10) Uani d . 1 C
C11 0.6280(6) 0.6812(2) 0.3678(3) 0.0461(10) Uani d . 1 C
H11A 0.7590(6) 0.6844(2) 0.3741(3) 0.055 Uiso calc R 1 H
C12 0.5308(5) 0.6618(2) 0.4378(2) 0.0383(8) Uani d . 1 C
H12A 0.5956(5) 0.6508(2) 0.4909(2) 0.046 Uiso calc R 1 H
C13 -0.0705(5) 0.68013(15) 0.6516(2) 0.0331(8) Uani d . 1 C
C14 -0.1238(4) 0.73910(15) 0.6783(2) 0.0322(7) Uani d . 1 C
C15 -0.3024(5) 0.7592(2) 0.6478(2) 0.0404(9) Uani d . 1 C
H15A -0.3830(5) 0.7355(2) 0.6126(2) 0.049 Uiso calc R 1 H
C16 -0.3606(5) 0.8141(2) 0.6696(3) 0.0459(9) Uani d . 1 C
H16A -0.4798(5) 0.8274(2) 0.6492(3) 0.055 Uiso calc R 1 H
C17 -0.2401(5) 0.8492(2) 0.7221(3) 0.0491(10) Uani d . 1 C
H17A -0.2791(5) 0.8861(2) 0.7371(3) 0.059 Uiso calc R 1 H
C18 -0.0626(5) 0.8300(2) 0.7523(3) 0.0456(9) Uani d . 1 C
H18A 0.0175(5) 0.8539(2) 0.7873(3) 0.055 Uiso calc R 1 H
C19 -0.0038(5) 0.7752(2) 0.7306(2) 0.0380(8) Uani d . 1 C
H19A 0.1160(5) 0.7624(2) 0.7508(2) 0.046 Uiso calc R 1 H
C20 0.2131(5) 0.60978(15) 0.8702(2) 0.0334(8) Uani d . 1 C
C21 0.0647(5) 0.60307(14) 0.9336(2) 0.0316(7) Uani d . 1 C
C22 -0.1110(5) 0.5778(2) 0.9103(2) 0.0397(8) Uani d . 1 C
H22A -0.1371(5) 0.5631(2) 0.8534(2) 0.048 Uiso calc R 1 H
C23 -0.2460(5) 0.5746(2) 0.9713(3) 0.0488(10) Uani d . 1 C
H23A -0.3634(5) 0.5580(2) 0.9559(3) 0.059 Uiso calc R 1 H
C24 -0.2042(6) 0.5962(2) 1.0556(3) 0.0604(12) Uani d . 1 C
H24A -0.2943(6) 0.5938(2) 1.0971(3) 0.072 Uiso calc R 1 H
C25 -0.0335(6) 0.6208(2) 1.0792(3) 0.0585(12) Uani d . 1 C
H25A -0.0081(6) 0.6350(2) 1.1364(3) 0.070 Uiso calc R 1 H
C26 0.1032(5) 0.6249(2) 1.0182(2) 0.0430(9) Uani d . 1 C
H26A 0.2192(5) 0.6422(2) 1.0340(2) 0.052 Uiso calc R 1 H
C27 0.2552(6) 0.5019(2) 1.1561(2) 0.0453(9) Uani d . 1 C
C28 0.3862(7) 0.5408(2) 1.2103(3) 0.0635(12) Uani d . 1 C
H28A 0.4925(7) 0.5503(2) 1.1773(3) 0.095 Uiso calc R 1 H
H28B 0.4297(7) 0.5215(2) 1.2643(3) 0.095 Uiso calc R 1 H
H28C 0.3207(7) 0.5756(2) 1.2242(3) 0.095 Uiso calc R 1 H
C29 0.5285(5) 0.3277(2) 1.1038(2) 0.0417(9) Uani d . 1 C
C30 0.4725(6) 0.2670(2) 1.1207(3) 0.0565(11) Uani d . 1 C
H30A 0.3805(6) 0.2547(2) 1.0747(3) 0.085 Uiso calc R 1 H
H30B 0.4189(6) 0.2647(2) 1.1770(3) 0.085 Uiso calc R 1 H
H30C 0.5817(6) 0.2425(2) 1.1212(3) 0.085 Uiso calc R 1 H
C31 0.8627(5) 0.30748(15) 0.9217(2) 0.0370(8) Uani d . 1 C
C32 1.0219(5) 0.2852(2) 0.9815(3) 0.0473(10) Uani d . 1 C
H32A 1.0397(5) 0.3098(2) 1.0326(3) 0.071 Uiso calc R 1 H
H32B 1.1353(5) 0.2848(2) 0.9506(3) 0.071 Uiso calc R 1 H
H32C 0.9936(5) 0.2467(2) 1.0000(3) 0.071 Uiso calc R 1 H
C33 0.6089(4) 0.35808(14) 0.7091(2) 0.0283(7) Uani d . 1 C
C34 0.7341(5) 0.33996(14) 0.6394(2) 0.0306(7) Uani d . 1 C
C35 0.6935(5) 0.30605(15) 0.5655(2) 0.0395(8) Uani d . 1 C
H35A 0.5736(5) 0.29054(15) 0.5528(2) 0.047 Uiso calc R 1 H
C36 0.8389(6) 0.2959(2) 0.5108(3) 0.0486(10) Uani d . 1 C
H36A 0.8167(6) 0.2730(2) 0.4605(3) 0.058 Uiso calc R 1 H
C37 1.0167(6) 0.3196(2) 0.5303(2) 0.0488(10) Uani d . 1 C
H37A 1.1125(6) 0.3120(2) 0.4932(2) 0.059 Uiso calc R 1 H
C38 1.0546(5) 0.3548(2) 0.6046(2) 0.0428(9) Uani d . 1 C
H38A 1.1737(5) 0.3708(2) 0.6177(2) 0.051 Uiso calc R 1 H
C39 0.9088(4) 0.36475(15) 0.6578(2) 0.0320(8) Uani d . 1 C
C40 0.9011(4) 0.40161(15) 0.7386(2) 0.0301(7) Uani d . 1 C
C41 0.8159(5) 0.48519(15) 0.5009(2) 0.0345(8) Uani d . 1 C
C42 0.8865(5) 0.4851(2) 0.4086(2) 0.0342(8) Uani d . 1 C
C43 0.8526(6) 0.5466(2) 0.3704(2) 0.0471(9) Uani d . 1 C
H43A 0.8956(6) 0.5484(2) 0.3118(2) 0.071 Uiso calc R 1 H
H43B 0.9213(6) 0.5741(2) 0.4078(2) 0.071 Uiso calc R 1 H
H43D 0.7201(6) 0.5554(2) 0.3680(2) 0.071 Uiso calc R 1 H
C44 0.7774(5) 0.4412(2) 0.3486(2) 0.0453(9) Uani d . 1 C
H44A 0.8244(5) 0.4419(2) 0.2907(2) 0.068 Uiso calc R 1 H
H44D 0.6454(5) 0.4510(2) 0.3440(2) 0.068 Uiso calc R 1 H
H44B 0.7938(5) 0.4032(2) 0.3736(2) 0.068 Uiso calc R 1 H
C45 1.0964(5) 0.4716(2) 0.4148(2) 0.0462(9) Uani d . 1 C
H45D 1.1411(5) 0.4715(2) 0.3564(2) 0.069 Uiso calc R 1 H
H45A 1.1177(5) 0.4343(2) 0.4415(2) 0.069 Uiso calc R 1 H
H45B 1.1633(5) 0.5004(2) 0.4504(2) 0.069 Uiso calc R 1 H
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_publ_flag
C7 O1 C1 116.1(2) ?
C13 O2 C2 117.4(2) ?
C20 O3 C3 116.2(2) ?
C31 O3' C3' 117.9(2) ?
C1' O4 C4 117.6(2) yes
C29 O4' C4' 118.9(3) ?
C1 O5 C5 113.5(2) yes
C1' O5' C5' 111.4(2) yes
C41 O6 C6 117.4(3) ?
C27 O6' C6' 115.9(3) ?
O8 N1 O7 124.3(4) ?
O8 N1 C10 116.8(5) ?
O7 N1 C10 118.9(4) ?
C33 N2 C40 111.6(2) ?
C33 N2 C2' 123.6(2) ?
C40 N2 C2' 124.0(3) ?
O5 C1 O1 106.6(2) ?
O5 C1 C2 108.4(2) yes
O1 C1 C2 109.9(2) ?
O5 C1 H1A 110.6(2) ?
O1 C1 H1A 110.6(2) ?
C2 C1 H1A 110.6(2) ?
O4 C1' O5' 107.9(2) yes
O4 C1' C2' 108.1(2) yes
O5' C1' C2' 108.4(2) yes
O4 C1' H1'A 110.79(15) ?
O5' C1' H1'A 110.79(15) ?
C2' C1' H1'A 110.8(2) ?
O2 C2 C1 109.7(2) ?
O2 C2 C3 108.1(2) ?
C1 C2 C3 106.8(2) yes
O2 C2 H2A 110.72(15) ?
C1 C2 H2A 110.7(2) ?
C3 C2 H2A 110.7(2) ?
N2 C2' C3' 109.7(3) ?
N2 C2' C1' 110.2(2) ?
C3' C2' C1' 111.7(2) yes
N2 C2' H2'A 108.38(15) ?
C3' C2' H2'A 108.4(2) ?
C1' C2' H2'A 108.4(2) ?
O3 C3 C4 110.6(2) ?
O3 C3 C2 107.6(2) ?
C4 C3 C2 109.9(3) yes
O3 C3 H3A 109.58(15) ?
C4 C3 H3A 109.6(2) ?
C2 C3 H3A 109.6(2) ?
O3' C3' C4' 105.9(2) ?
O3' C3' C2' 110.2(2) ?
C4' C3' C2' 113.9(3) yes
O3' C3' H3'A 108.9(2) ?
C4' C3' H3'A 108.9(2) ?
C2' C3' H3'A 108.9(2) ?
O4 C4 C5 106.4(2) yes
O4 C4 C3 110.6(2) yes
C5 C4 C3 110.0(2) yes
O4 C4 H4A 109.94(15) ?
C5 C4 H4A 109.9(2) ?
C3 C4 H4A 109.9(2) ?
O4' C4' C3' 106.1(2) ?
O4' C4' C5' 107.6(2) ?
C3' C4' C5' 109.4(2) yes
O4' C4' H4'A 111.15(15) ?
C3' C4' H4'A 111.2(2) ?
C5' C4' H4'A 111.2(2) ?
O5 C5 C6 105.7(3) ?
O5 C5 C4 110.4(2) yes
C6 C5 C4 110.0(3) ?
O5 C5 H5A 110.2(2) ?
C6 C5 H5A 110.2(2) ?
C4 C5 H5A 110.2(2) ?
O5' C5' C6' 109.2(3) ?
O5' C5' C4' 107.8(2) yes
C6' C5' C4' 113.9(3) ?
O5' C5' H5'A 108.6(2) ?
C6' C5' H5'A 108.6(2) ?
C4' C5' H5'A 108.6(2) ?
O6 C6 C5 113.2(3) ?
O6 C6 H6A 108.9(2) ?
C5 C6 H6A 108.9(2) ?
O6 C6 H6B 108.9(2) ?
C5 C6 H6B 108.9(2) ?
H6A C6 H6B 107.7 ?
O6' C6' C5' 107.8(3) ?
O6' C6' H6'A 110.2(2) ?
C5' C6' H6'A 110.2(2) ?
O6' C6' H6'B 110.2(2) ?
C5' C6' H6'B 110.2(2) ?
H6'A C6' H6'B 108.5 ?
C12 C7 C8 120.4(3) ?
C12 C7 O1 123.7(3) ?
C8 C7 O1 115.9(3) ?
C9 C8 C7 120.7(3) ?
C9 C8 H8A 119.6(2) ?
C7 C8 H8A 119.6(2) ?
C8 C9 C10 118.5(3) ?
C8 C9 H9A 120.8(2) ?
C10 C9 H9A 120.8(2) ?
C11 C10 C9 121.4(3) ?
C11 C10 N1 118.1(4) ?
C9 C10 N1 120.5(4) ?
C10 C11 C12 120.1(3) ?
C10 C11 H11A 120.0(2) ?
C12 C11 H11A 120.0(2) ?
C11 C12 C7 119.0(3) ?
C11 C12 H12A 120.5(2) ?
C7 C12 H12A 120.5(2) ?
O2A C13 O2 122.7(3) ?
O2A C13 C14 124.4(3) ?
O2 C13 C14 112.9(3) ?
C19 C14 C15 119.2(3) ?
C19 C14 C13 123.3(3) ?
C15 C14 C13 117.5(3) ?
C16 C15 C14 120.5(3) ?
C16 C15 H15A 119.7(2) ?
C14 C15 H15A 119.7(2) ?
C17 C16 C15 119.5(4) ?
C17 C16 H16A 120.3(2) ?
C15 C16 H16A 120.3(2) ?
C18 C17 C16 120.6(4) ?
C18 C17 H17A 119.7(2) ?
C16 C17 H17A 119.7(2) ?
C17 C18 C19 120.1(4) ?
C17 C18 H18A 120.0(2) ?
C19 C18 H18A 120.0(2) ?
C18 C19 C14 120.1(3) ?
C18 C19 H19A 119.9(2) ?
C14 C19 H19A 119.9(2) ?
O3A C20 O3 123.5(3) ?
O3A C20 C21 124.7(3) ?
O3 C20 C21 111.8(3) ?
C26 C21 C22 119.7(3) ?
C26 C21 C20 117.3(3) ?
C22 C21 C20 122.9(3) ?
C23 C22 C21 120.3(3) ?
C23 C22 H22A 119.9(2) ?
C21 C22 H22A 119.9(2) ?
C24 C23 C22 119.1(4) ?
C24 C23 H23A 120.5(2) ?
C22 C23 H23A 120.5(2) ?
C25 C24 C23 121.2(4) ?
C25 C24 H24A 119.4(2) ?
C23 C24 H24A 119.4(2) ?
C24 C25 C26 120.3(4) ?
C24 C25 H25A 119.8(2) ?
C26 C25 H25A 119.8(2) ?
C21 C26 C25 119.3(4) ?
C21 C26 H26A 120.3(2) ?
C25 C26 H26A 120.3(2) ?
O5'A C27 O6' 123.4(4) ?
O5'A C27 C28 125.9(4) ?
O6' C27 C28 110.7(3) ?
C27 C28 H28A 109.5(2) ?
C27 C28 H28B 109.5(2) ?
H28A C28 H28B 109.5 ?
C27 C28 H28C 109.5(2) ?
H28A C28 H28C 109.5 ?
H28B C28 H28C 109.5 ?
O4'A C29 O4' 123.1(4) ?
O4'A C29 C30 127.4(4) ?
O4' C29 C30 109.5(3) ?
C29 C30 H30A 109.5(2) ?
C29 C30 H30B 109.5(2) ?
H30A C30 H30B 109.5 ?
C29 C30 H30C 109.5(2) ?
H30A C30 H30C 109.5 ?
H30B C30 H30C 109.5 ?
O3'A C31 O3' 122.0(3) ?
O3'A C31 C32 125.9(3) ?
O3' C31 C32 112.0(3) ?
C31 C32 H32A 109.5(2) ?
C31 C32 H32B 109.5(2) ?
H32A C32 H32B 109.5 ?
C31 C32 H32C 109.5(2) ?
H32A C32 H32C 109.5 ?
H32B C32 H32C 109.5 ?
O9 C33 N2 125.4(3) ?
O9 C33 C34 128.8(3) ?
N2 C33 C34 105.8(3) ?
C39 C34 C35 122.1(3) ?
C39 C34 C33 108.4(3) ?
C35 C34 C33 129.4(3) ?
C34 C35 C36 117.3(4) ?
C34 C35 H35A 121.3(2) ?
C36 C35 H35A 121.3(2) ?
C37 C36 C35 120.7(4) ?
C37 C36 H36A 119.6(2) ?
C35 C36 H36A 119.6(2) ?
C36 C37 C38 121.2(3) ?
C36 C37 H37A 119.4(2) ?
C38 C37 H37A 119.4(2) ?
C39 C38 C37 117.3(4) ?
C39 C38 H38A 121.3(2) ?
C37 C38 H38A 121.3(2) ?
C34 C39 C38 121.2(3) ?
C34 C39 C40 108.4(3) ?
C38 C39 C40 130.4(3) ?
O10 C40 N2 124.5(3) ?
O10 C40 C39 130.1(3) ?
N2 C40 C39 105.4(3) ?
O6A C41 O6 122.6(3) ?
O6A C41 C42 125.9(3) ?
O6 C41 C42 111.5(3) ?
C41 C42 C45 109.5(3) ?
C41 C42 C44 111.0(3) ?
C45 C42 C44 110.5(3) ?
C41 C42 C43 106.8(3) ?
C45 C42 C43 109.7(3) ?
C44 C42 C43 109.4(3) ?
C42 C43 H43A 109.5(2) ?
C42 C43 H43B 109.5(2) ?
H43A C43 H43B 109.5 ?
C42 C43 H43D 109.5(2) ?
H43A C43 H43D 109.5 ?
H43B C43 H43D 109.5 ?
C42 C44 H44A 109.5(2) ?
C42 C44 H44D 109.5(2) ?
H44A C44 H44D 109.5 ?
C42 C44 H44B 109.5(2) ?
H44A C44 H44B 109.5 ?
H44D C44 H44B 109.5 ?
C42 C45 H45D 109.5(2) ?
C42 C45 H45A 109.5(2) ?
H45D C45 H45A 109.5 ?
C42 C45 H45B 109.5(2) ?
H45D C45 H45B 109.5 ?
H45A C45 H45B 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C7 1.390(4) ?
O1 C1 1.410(4) ?
O2 C13 1.357(4) ?
O2 C2 1.439(4) ?
O2A C13 1.206(4) ?
O3 C20 1.369(4) ?
O3 C3 1.433(4) ?
O3' C31 1.354(4) ?
O3' C3' 1.460(4) ?
O3A C20 1.196(4) ?
O3'A C31 1.202(4) ?
O4 C1' 1.394(4) yes
O4 C4 1.444(4) yes
O4' C29 1.371(4) ?
O4' C4' 1.439(4) ?
O4'A C29 1.190(5) ?
O5 C1 1.403(4) yes
O5 C5 1.433(4) yes
O5' C1' 1.424(4) yes
O5' C5' 1.429(4) yes
O5'A C27 1.196(5) ?
O6 C41 1.353(4) ?
O6 C6 1.441(4) ?
O6' C27 1.340(4) ?
O6' C6' 1.448(4) ?
O6A C41 1.206(4) ?
O7 N1 1.220(5) ?
O8 N1 1.218(5) ?
O9 C33 1.215(4) ?
O10 C40 1.207(4) ?
N1 C10 1.478(5) ?
N2 C33 1.396(4) ?
N2 C40 1.404(4) ?
N2 C2' 1.473(4) ?
C1 C2 1.515(4) yes
C1 H1A 0.98 ?
C1' C2' 1.540(4) yes
C1' H1'A 0.98 ?
C2 C3 1.533(4) yes
C2 H2A 0.98 ?
C2' C3' 1.526(4) yes
C2' H2'A 0.98 ?
C3 C4 1.531(4) yes
C3 H3A 0.98 ?
C3' C4' 1.514(4) yes
C3' H3'A 0.98 ?
C4 C5 1.528(4) yes
C4 H4A 0.98 ?
C4' C5' 1.534(4) yes
C4' H4'A 0.98 ?
C5 C6 1.509(5) ?
C5 H5A 0.98 ?
C5' C6' 1.505(4) ?
C5' H5'A 0.98 ?
C6 H6A 0.97 ?
C6 H6B 0.97 ?
C6' H6'A 0.97 ?
C6' H6'B 0.97 ?
C7 C12 1.384(5) ?
C7 C8 1.387(5) ?
C8 C9 1.368(5) ?
C8 H8A 0.93 ?
C9 C10 1.387(6) ?
C9 H9A 0.93 ?
C10 C11 1.371(5) ?
C11 C12 1.381(5) ?
C11 H11A 0.93 ?
C12 H12A 0.93 ?
C13 C14 1.480(5) ?
C14 C19 1.395(5) ?
C14 C15 1.396(5) ?
C15 C16 1.383(5) ?
C15 H15A 0.93 ?
C16 C17 1.384(5) ?
C16 H16A 0.93 ?
C17 C18 1.381(5) ?
C17 H17A 0.93 ?
C18 C19 1.381(5) ?
C18 H18A 0.93 ?
C19 H19A 0.93 ?
C20 C21 1.484(4) ?
C21 C26 1.383(5) ?
C21 C22 1.397(5) ?
C22 C23 1.380(5) ?
C22 H22A 0.93 ?
C23 C24 1.381(6) ?
C23 H23A 0.93 ?
C24 C25 1.361(6) ?
C24 H24A 0.93 ?
C25 C26 1.391(5) ?
C25 H25A 0.93 ?
C26 H26A 0.93 ?
C27 C28 1.494(6) ?
C28 H28A 0.96 ?
C28 H28B 0.96 ?
C28 H28C 0.96 ?
C29 C30 1.486(6) ?
C30 H30A 0.96 ?
C30 H30B 0.96 ?
C30 H30C 0.96 ?
C31 C32 1.485(5) ?
C32 H32A 0.96 ?
C32 H32B 0.96 ?
C32 H32C 0.96 ?
C33 C34 1.489(4) ?
C34 C39 1.375(5) ?
C34 C35 1.377(5) ?
C35 C36 1.389(5) ?
C35 H35A 0.93 ?
C36 C37 1.385(6) ?
C36 H36A 0.93 ?
C37 C38 1.398(5) ?
C37 H37A 0.93 ?
C38 C39 1.376(5) ?
C38 H38A 0.93 ?
C39 C40 1.494(5) ?
C41 C42 1.517(4) ?
C42 C45 1.517(5) ?
C42 C44 1.532(5) ?
C42 C43 1.547(5) ?
C43 H43A 0.96 ?
C43 H43B 0.96 ?
C43 H43D 0.96 ?
C44 H44A 0.96 ?
C44 H44D 0.96 ?
C44 H44B 0.96 ?
C45 H45D 0.96 ?
C45 H45A 0.96 ?
C45 H45B 0.96 ?
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
C5 O5 C1 O1 175.5(2)
C5 O5 C1 C2 -66.3(3)
C7 O1 C1 O5 -71.0(3)
C7 O1 C1 C2 171.8(3)
C4 O4 C1' O5' -97.8(3)
C4 O4 C1' C2' 145.2(2)
C5' O5' C1' O4 176.7(2)
C5' O5' C1' C2' -66.5(3)
C13 O2 C2 C1 114.5(3)
C13 O2 C2 C3 -129.4(3)
O5 C1 C2 O2 -179.2(2)
O1 C1 C2 O2 -63.1(3)
O5 C1 C2 C3 63.9(3)
O1 C1 C2 C3 -180.0(3)
C33 N2 C2' C3' 62.3(4)
C40 N2 C2' C3' -106.8(3)
C33 N2 C2' C1' -61.1(4)
C40 N2 C2' C1' 129.8(3)
O4 C1' C2' N2 -70.0(3)
O5' C1' C2' N2 173.3(2)
O4 C1' C2' C3' 167.8(2)
O5' C1' C2' C3' 51.1(3)
C20 O3 C3 C4 121.6(3)
C20 O3 C3 C2 -118.4(3)
O2 C2 C3 O3 63.0(3)
C1 C2 C3 O3 -179.1(2)
O2 C2 C3 C4 -176.6(2)
C1 C2 C3 C4 -58.6(3)
C31 O3' C3' C4' 137.2(3)
C31 O3' C3' C2' -99.2(3)
N2 C2' C3' O3' 74.6(3)
C1' C2' C3' O3' -162.9(2)
N2 C2' C3' C4' -166.6(2)
C1' C2' C3' C4' -44.1(4)
C1' O4 C4 C5 -129.7(3)
C1' O4 C4 C3 110.8(3)
O3 C3 C4 O4 -71.1(3)
C2 C3 C4 O4 170.3(2)
O3 C3 C4 C5 171.7(2)
C2 C3 C4 C5 53.1(3)
C29 O4' C4' C3' 99.5(3)
C29 O4' C4' C5' -143.5(3)
O3' C3' C4' O4' -75.8(3)
C2' C3' C4' O4' 163.0(2)
O3' C3' C4' C5' 168.3(2)
C2' C3' C4' C5' 47.1(3)
C1 O5 C5 C6 178.5(2)
C1 O5 C5 C4 59.5(3)
O4 C4 C5 O5 -171.1(2)
C3 C4 C5 O5 -51.3(3)
O4 C4 C5 C6 72.6(3)
C3 C4 C5 C6 -167.6(3)
C1' O5' C5' C6' -165.0(2)
C1' O5' C5' C4' 70.8(3)
O4' C4' C5' O5' -173.1(2)
C3' C4' C5' O5' -58.2(3)
O4' C4' C5' C6' 65.6(3)
C3' C4' C5' C6' -179.5(3)
C41 O6 C6 C5 88.6(3)
O5 C5 C6 O6 54.0(3)
C4 C5 C6 O6 173.3(3)
C27 O6' C6' C5' -161.2(3)
O5' C5' C6' O6' -63.4(3)
C4' C5' C6' O6' 57.0(4)
C1 O1 C7 C12 -11.6(4)
C1 O1 C7 C8 170.2(3)
C12 C7 C8 C9 -0.7(5)
O1 C7 C8 C9 177.4(3)
C7 C8 C9 C10 -0.3(5)
C8 C9 C10 C11 0.2(6)
C8 C9 C10 N1 179.5(3)
O8 N1 C10 C11 169.7(4)
O7 N1 C10 C11 -9.6(6)
O8 N1 C10 C9 -9.6(6)
O7 N1 C10 C9 171.1(4)
C9 C10 C11 C12 0.9(6)
N1 C10 C11 C12 -178.4(3)
C10 C11 C12 C7 -2.0(6)
C8 C7 C12 C11 1.9(5)
O1 C7 C12 C11 -176.1(3)
C2 O2 C13 O2A 1.1(4)
C2 O2 C13 C14 -179.0(3)
O2A C13 C14 C19 168.6(3)
O2 C13 C14 C19 -11.3(4)
O2A C13 C14 C15 -12.5(5)
O2 C13 C14 C15 167.6(3)
C19 C14 C15 C16 -0.5(5)
C13 C14 C15 C16 -179.4(3)
C14 C15 C16 C17 0.0(6)
C15 C16 C17 C18 0.3(6)
C16 C17 C18 C19 -0.2(6)
C17 C18 C19 C14 -0.2(5)
C15 C14 C19 C18 0.6(5)
C13 C14 C19 C18 179.5(3)
C3 O3 C20 O3A -4.5(5)
C3 O3 C20 C21 174.9(3)
O3A C20 C21 C26 -9.5(5)
O3 C20 C21 C26 171.1(3)
O3A C20 C21 C22 168.3(4)
O3 C20 C21 C22 -11.1(5)
C26 C21 C22 C23 0.0(5)
C20 C21 C22 C23 -177.7(3)
C21 C22 C23 C24 -0.5(6)
C22 C23 C24 C25 0.4(7)
C23 C24 C25 C26 0.2(7)
C22 C21 C26 C25 0.7(6)
C20 C21 C26 C25 178.5(3)
C24 C25 C26 C21 -0.8(7)
C6' O6' C27 O5'A 1.2(5)
C6' O6' C27 C28 -178.4(3)
C4' O4' C29 O4'A 15.7(5)
C4' O4' C29 C30 -163.9(3)
C3' O3' C31 O3'A 15.7(5)
C3' O3' C31 C32 -167.4(3)
C40 N2 C33 O9 175.0(3)
C2' N2 C33 O9 4.7(5)
C40 N2 C33 C34 -6.7(3)
C2' N2 C33 C34 -177.1(3)
O9 C33 C34 C39 -176.6(3)
N2 C33 C34 C39 5.3(3)
O9 C33 C34 C35 5.3(6)
N2 C33 C34 C35 -172.8(3)
C39 C34 C35 C36 2.1(5)
C33 C34 C35 C36 179.9(3)
C34 C35 C36 C37 -0.4(6)
C35 C36 C37 C38 -0.7(6)
C36 C37 C38 C39 0.2(6)
C35 C34 C39 C38 -2.7(5)
C33 C34 C39 C38 179.1(3)
C35 C34 C39 C40 176.3(3)
C33 C34 C39 C40 -2.0(4)
C37 C38 C39 C34 1.4(5)
C37 C38 C39 C40 -177.2(3)
C33 N2 C40 O10 -175.7(3)
C2' N2 C40 O10 -5.4(5)
C33 N2 C40 C39 5.6(3)
C2' N2 C40 C39 175.9(3)
C34 C39 C40 O10 179.3(4)
C38 C39 C40 O10 -1.9(6)
C34 C39 C40 N2 -2.0(4)
C38 C39 C40 N2 176.8(3)
C6 O6 C41 O6A -4.2(5)
C6 O6 C41 C42 177.2(3)
O6A C41 C42 C45 19.0(5)
O6 C41 C42 C45 -162.4(3)
O6A C41 C42 C44 141.3(4)
O6 C41 C42 C44 -40.2(4)
O6A C41 C42 C43 -99.6(4)
O6 C41 C42 C43 78.9(4)