##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
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#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
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#                                                                            #
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data_global
_audit_creation_method     SHELXL-97
_journal_date_recd_electronic     2004-07-01
_journal_date_accepted     2004-07-30
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2004
_journal_volume     60
_journal_issue      9
_journal_page_first     o1483
_journal_page_last     o1485
_journal_paper_category     EO
_publ_contact_author
;
  Lars Eriksson
  Division of Structural Chemistry
  Arrhenius laboratory
  Stockholm University
  S-106 91 Stockholm
  Sweden
;
_publ_contact_author_email     lerik@struc.su.se
_publ_contact_author_fax     '+46 8 16 31 18'
_publ_contact_author_phone     '+46 8 16 23 94'
_publ_section_title
;
Octa-O-acetyl-α,α-trehalose ethanol disolvate
;
loop_
    _publ_author_name
    _publ_author_address
    'Färnbäck, Magnus'
;
Department of Organic Chemistry and Division of Structural Chemistry
Arrhenius Laboratory
Stockholm University
S-106 91 Stockholm
Sweden
;
    'Eriksson, Lars'
;
Division of Structural Chemistry
Arrhenius Laboratory
Stockholm University
S-106 91 Stockholm
Sweden
;
    'Widmalm, Göran'
;
Department of Organic Chemistry
Arrhenius Laboratory
Stockholm University
S-106 91 Stockholm
Sweden
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
octa O-acetyl α-D-glucopyranosyl α-D-glycopyranoside
;
_chemical_name_common     'octa-O-acetyl-α,α-trehalose'
_chemical_formula_moiety     'C28 H38 O19, 2 C2 H6 O'
_chemical_formula_sum     'C32 H50 O21'
_chemical_formula_iupac     'C28 H38 O19, 2 C2 H6 O'
_chemical_formula_weight     770.72
_chemical_melting_point     ?
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'P 21 21 21'
_symmetry_space_group_name_Hall     'P 2ac 2ab'
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'
_cell_length_a     13.756(4)
_cell_length_b     15.667(4)
_cell_length_c     17.934(4)
_cell_angle_alpha     90.000
_cell_angle_beta     90.000
_cell_angle_gamma     90.000
_cell_volume     3865.0(17)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     999
_cell_measurement_theta_min     3.0
_cell_measurement_theta_max     29.0
_cell_measurement_temperature     110(2)
_exptl_crystal_description     'needle'
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.20
_exptl_crystal_size_mid     0.05
_exptl_crystal_size_min     0.03
_exptl_crystal_density_diffrn     1.324
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1640
_exptl_absorpt_coefficient_mu     0.112
_exptl_absorpt_correction_type     numerical
_exptl_absorpt_process_details     '(X-RED; Stoe & Cie, 1997)'
_exptl_absorpt_correction_T_min     0.97
_exptl_absorpt_correction_T_max     1.00
_exptl_special_details
;
;
_diffrn_ambient_temperature     110(2)
_diffrn_radiation_type     synchrotron
_diffrn_radiation_wavelength     0.891
_diffrn_radiation_source     'Beamline I711, MAXLAB, Lund'
_diffrn_radiation_monochromator     silicon
_diffrn_measurement_device_type     'Bruker SMART 1K area-detector'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     10
_diffrn_reflns_number     76752
_diffrn_reflns_av_R_equivalents     0.0901
_diffrn_reflns_av_sigmaI/netI     0.1073
_diffrn_reflns_theta_min     2.16
_diffrn_reflns_theta_max     46.00
_diffrn_reflns_theta_full     46.00
_diffrn_measured_fraction_theta_max     0.985
_diffrn_measured_fraction_theta_full     0.985
_diffrn_reflns_limit_h_min     -22
_diffrn_reflns_limit_h_max     22
_diffrn_reflns_limit_k_min     0
_diffrn_reflns_limit_k_max     25
_diffrn_reflns_limit_l_min     0
_diffrn_reflns_limit_l_max     28
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     9124
_reflns_number_gt     4887
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0624
_refine_ls_R_factor_gt     0.0435
_refine_ls_wR_factor_gt     0.1104
_refine_ls_wR_factor_ref     0.1123
_refine_ls_goodness_of_fit_ref     0.946
_refine_ls_restrained_S_all     0.958
_refine_ls_number_reflns     9124
_refine_ls_number_parameters     478
_refine_ls_number_restraints     135
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
               'calc w = 1/[σ²(Fo²)+(0.05P)²] where P = (Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.002
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.393
_refine_diff_density_min     -0.360
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
_refine_ls_abs_structure_details     ?
_refine_ls_abs_structure_Flack     ?
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'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Siemens, 1998)'
_computing_cell_refinement     'SMART'
_computing_data_reduction     'SAINT (Siemens, 1998)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'DIAMOND (Bergerhoff, 1996)'
_computing_publication_material     'PLATON (Spek, 2003)'
loop_
    _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
    _atom_site_type_symbol
    C1 0.28079(13) 0.55174(11) 0.75155(9) 0.0134(3) Uani d U 1 . . C
    H1 0.2509 0.6085 0.7534 0.016 Uiso calc R 1 . . H
    O1 0.25112(10) 0.50389(7) 0.81516(6) 0.0152(2) Uani d U 1 . . O
    C2 0.24364(12) 0.50442(11) 0.68324(9) 0.0113(3) Uani d U 1 . . C
    H2 0.2571 0.5382 0.6384 0.014 Uiso calc R 1 . . H
    O2 0.14078(9) 0.48801(8) 0.68828(7) 0.0167(3) Uani d U 1 . . O
    CC2 0.08023(14) 0.54704(12) 0.65623(10) 0.0184(4) Uani d U 1 . . C
    CO2 0.11075(11) 0.61238(9) 0.62876(8) 0.0296(3) Uani d U 1 . . O
    CM2 -0.02239(16) 0.51861(15) 0.66084(12) 0.0303(5) Uani d U 1 . . C
    HM2A -0.0519 0.5421 0.7048 0.045 Uiso calc R 1 . . H
    HM2B -0.0247 0.4574 0.6631 0.045 Uiso calc R 1 . . H
    HM2C -0.0571 0.5379 0.6176 0.045 Uiso calc R 1 . . H
    C3 0.29360(14) 0.41752(11) 0.67684(9) 0.0136(3) Uani d U 1 . . C
    H3 0.2731 0.3800 0.7176 0.016 Uiso calc R 1 . . H
    O3 0.26332(9) 0.38269(7) 0.60558(6) 0.0144(3) Uani d U 1 . . O
    CC3 0.23110(16) 0.29952(11) 0.60306(10) 0.0212(4) Uani d U 1 . . C
    CO3 0.23339(18) 0.25375(9) 0.65657(9) 0.0524(6) Uani d U 1 . . O
    CM3 0.20021(18) 0.27647(12) 0.52682(11) 0.0274(5) Uani d U 1 . . C
    HM3A 0.1416 0.3066 0.5146 0.041 Uiso calc R 1 . . H
    HM3B 0.1886 0.2161 0.5242 0.041 Uiso calc R 1 . . H
    HM3C 0.2504 0.2917 0.4921 0.041 Uiso calc R 1 . . H
    C4 0.40333(13) 0.42875(11) 0.67749(10) 0.0150(4) Uani d U 1 . . C
    H4 0.4250 0.4574 0.6319 0.018 Uiso calc R 1 . . H
    O4 0.44916(10) 0.34583(8) 0.68442(7) 0.0201(3) Uani d U 1 . . O
    CC4 0.48369(16) 0.30805(12) 0.62208(11) 0.0232(4) Uani d U 1 . . C
    CO4 0.48151(14) 0.33990(10) 0.56161(8) 0.0396(4) Uani d U 1 . . O
    CM4 0.52662(19) 0.22184(14) 0.64109(14) 0.0349(5) Uani d U 1 . . C
    HM4A 0.5089 0.2066 0.6911 0.052 Uiso calc R 1 . . H
    HM4B 0.5961 0.2245 0.6371 0.052 Uiso calc R 1 . . H
    HM4C 0.5021 0.1797 0.6071 0.052 Uiso calc R 1 . . H
    C5 0.43444(14) 0.47989(12) 0.74646(10) 0.0183(4) Uani d U 1 . . C
    H5 0.4198 0.4473 0.7917 0.022 Uiso calc R 1 . . H
    O5 0.38364(9) 0.56062(7) 0.74814(7) 0.0155(3) Uani d U 1 . . O
    C6 0.54163(17) 0.50000(17) 0.74355(13) 0.0376(6) Uani d U 1 . . C
    H6A 0.5784 0.4481 0.7350 0.045 Uiso calc R 1 . . H
    H6B 0.5548 0.5392 0.7029 0.045 Uiso calc R 1 . . H
    O6 0.57027(14) 0.53807(13) 0.81349(11) 0.0563(6) Uani d U 1 . . O
    CC6 0.6466(2) 0.50805(18) 0.84957(14) 0.0450(6) Uani d U 1 . . C
    CO6 0.6855(2) 0.44118(17) 0.83163(13) 0.0932(10) Uani d U 1 . . O
    CM6 0.6721(2) 0.56142(18) 0.91649(16) 0.0486(7) Uani d U 1 . . C
    HM6A 0.6968 0.5253 0.9553 0.073 Uiso calc R 1 . . H
    HM6B 0.6150 0.5905 0.9339 0.073 Uiso calc R 1 . . H
    HM6C 0.7207 0.6026 0.9029 0.073 Uiso calc R 1 . . H
    C1' 0.24873(14) 0.55405(10) 0.88158(9) 0.0148(3) Uani d U 1 . . C
    H1' 0.3063 0.5908 0.8837 0.018 Uiso calc R 1 . . H
    C2' 0.24893(14) 0.49315(10) 0.94771(9) 0.0146(3) Uani d U 1 . . C
    H2' 0.2554 0.5262 0.9938 0.018 Uiso calc R 1 . . H
    O2' 0.32870(10) 0.43254(8) 0.94292(7) 0.0192(3) Uani d U 1 . . O
    CC2' 0.41797(15) 0.45920(13) 0.96553(10) 0.0204(4) Uani d U 1 . . C
    CO2' 0.43281(12) 0.53196(9) 0.98697(8) 0.0298(3) Uani d U 1 . . O
    CM2' 0.49064(17) 0.38815(14) 0.96177(13) 0.0305(5) Uani d U 1 . . C
    HM2D 0.4857 0.3601 0.9143 0.046 Uiso calc R 1 . . H
    HM2E 0.4778 0.3478 1.0009 0.046 Uiso calc R 1 . . H
    HM2F 0.5549 0.4110 0.9677 0.046 Uiso calc R 1 . . H
    C3' 0.15748(14) 0.43985(10) 0.95188(9) 0.0147(3) Uani d U 1 . . C
    H3' 0.1583 0.3964 0.9126 0.018 Uiso calc R 1 . . H
    O3' 0.15708(10) 0.39919(7) 1.02417(7) 0.0196(3) Uani d U 1 . . O
    CC3' 0.14600(15) 0.31334(11) 1.02840(10) 0.0201(4) Uani d U 1 . . C
    CO3' 0.13131(16) 0.26935(10) 0.97429(9) 0.0476(5) Uani d U 1 . . O
    CM3' 0.15445(17) 0.28343(12) 1.10724(11) 0.0250(4) Uani d U 1 . . C
    HM3D 0.1100 0.3149 1.1380 0.038 Uiso calc R 1 . . H
    HM3E 0.2196 0.2925 1.1246 0.038 Uiso calc R 1 . . H
    HM3F 0.1392 0.2237 1.1098 0.038 Uiso calc R 1 . . H
    C4' 0.06628(14) 0.49501(11) 0.94445(9) 0.0172(4) Uani d U 1 . . C
    H4' 0.0547 0.5269 0.9906 0.021 Uiso calc R 1 . . H
    O4' -0.01600(10) 0.43943(10) 0.92821(8) 0.0264(3) Uani d U 1 . . O
    CC4' -0.0745(2) 0.41796(17) 0.98399(14) 0.0396(6) Uani d U 1 . . C
    CO4' -0.0649(2) 0.44221(17) 1.04726(11) 0.0785(8) Uani d U 1 . . O
    CM4' -0.1493(2) 0.35468(18) 0.95714(16) 0.0491(7) Uani d U 1 . . C
    HM4D -0.1770 0.3744 0.9111 0.074 Uiso calc R 1 . . H
    HM4E -0.1996 0.3490 0.9939 0.074 Uiso calc R 1 . . H
    HM4F -0.1188 0.3003 0.9493 0.074 Uiso calc R 1 . . H
    C5' 0.07398(15) 0.55647(12) 0.87814(10) 0.0196(4) Uani d U 1 . . C
    H5' 0.0741 0.5240 0.8315 0.023 Uiso calc R 1 . . H
    O5' 0.16301(10) 0.60518(7) 0.88411(6) 0.0194(3) Uani d U 1 . . O
    C6' -0.00977(18) 0.62028(14) 0.87757(11) 0.0302(5) Uani d U 1 . . C
    H6'1 -0.0708 0.5910 0.8865 0.036 Uiso calc R 1 . . H
    H6'2 -0.0006 0.6624 0.9166 0.036 Uiso calc R 1 . . H
    O6' -0.01189(14) 0.66172(10) 0.80526(8) 0.0385(4) Uani d U 1 . . O
    CC6' -0.0089(2) 0.74721(17) 0.80312(14) 0.0415(6) Uani d U 1 . . C
    CO6' 0.0040(3) 0.78865(14) 0.85772(12) 0.0871(9) Uani d U 1 . . O
    CM6' -0.0215(3) 0.78101(19) 0.72529(15) 0.0605(9) Uani d U 1 . . C
    HM6D -0.0672 0.8273 0.7258 0.091 Uiso calc R 1 . . H
    HM6E -0.0453 0.7363 0.6935 0.091 Uiso calc R 1 . . H
    HM6F 0.0400 0.8010 0.7069 0.091 Uiso calc R 1 . . H
    C11 0.6694(3) 0.7219(3) 0.6639(2) 0.0253(11) Uiso d PDU 0.486(5) A 1 C
    H11A 0.6672 0.7468 0.6150 0.038 Uiso calc PR 0.486(5) A 1 H
    H11B 0.6848 0.7652 0.6999 0.038 Uiso calc PR 0.486(5) A 1 H
    H11C 0.6072 0.6974 0.6755 0.038 Uiso calc PR 0.486(5) A 1 H
    C12 0.7466(4) 0.6528(3) 0.6658(2) 0.0213(12) Uiso d PDU 0.486(5) A 1 C
    H12A 0.7329 0.6107 0.6276 0.026 Uiso calc PR 0.486(5) A 1 H
    H12B 0.8096 0.6778 0.6553 0.026 Uiso calc PR 0.486(5) A 1 H
    O11 0.7489(4) 0.6134(3) 0.7348(3) 0.183(2) Uiso d PDU 0.486(5) A 1 O
    H11 0.7615 0.6488 0.7671 0.274 Uiso calc PR 0.486(5) A 1 H
    C21 0.2489(3) 0.8932(3) 0.8718(2) 0.0305(10) Uiso d PDU 0.590(6) B 2 C
    H21A 0.2411 0.9508 0.8543 0.046 Uiso calc PR 0.590(6) B 2 H
    H21B 0.3142 0.8853 0.8894 0.046 Uiso calc PR 0.590(6) B 2 H
    H21C 0.2040 0.8827 0.9117 0.046 Uiso calc PR 0.590(6) B 2 H
    C22 0.2292(4) 0.8325(3) 0.8093(3) 0.0469(13) Uiso d PDU 0.590(6) B 2 C
    H22A 0.1631 0.8433 0.7930 0.056 Uiso calc PR 0.590(6) B 2 H
    H22B 0.2714 0.8493 0.7685 0.056 Uiso calc PR 0.590(6) B 2 H
    O21 0.2380(3) 0.7478(2) 0.8163(2) 0.0671(14) Uiso d PDU 0.590(6) B 2 O
    H21 0.1995 0.7306 0.8478 0.101 Uiso calc PR 0.590(6) B 2 H
    C31 0.8009(8) 0.6341(6) 0.6022(4) 0.111(3) Uiso d PDU 0.514(5) A 3 C
    H31A 0.7917 0.6715 0.5604 0.167 Uiso calc PR 0.514(5) A 3 H
    H31B 0.7823 0.5771 0.5885 0.167 Uiso calc PR 0.514(5) A 3 H
    H31C 0.8681 0.6346 0.6166 0.167 Uiso calc PR 0.514(5) A 3 H
    C32 0.7381(11) 0.6644(9) 0.6676(5) 0.121(5) Uiso d PDU 0.514(5) A 3 C
    H32A 0.7548 0.7231 0.6791 0.145 Uiso calc PR 0.514(5) A 3 H
    H32B 0.6704 0.6633 0.6525 0.145 Uiso calc PR 0.514(5) A 3 H
    O31 0.7489(4) 0.6134(3) 0.7348(3) 0.183(2) Uiso d PDU 0.514(5) A 3 O
    H31 0.8044 0.6186 0.7510 0.274 Uiso calc PR 0.514(5) A 3 H
    C41 0.250(2) 0.8826(15) 0.8813(11) 0.221(13) Uiso d PDU 0.410(6) B 4 C
    H41A 0.2252 0.8802 0.9312 0.331 Uiso calc PR 0.410(6) B 4 H
    H41B 0.2050 0.9121 0.8498 0.331 Uiso calc PR 0.410(6) B 4 H
    H41C 0.3113 0.9123 0.8813 0.331 Uiso calc PR 0.410(6) B 4 H
    C42 0.265(3) 0.7905(14) 0.8516(7) 0.34(2) Uiso d PDU 0.410(6) B 4 C
    H42A 0.3216 0.7647 0.8754 0.408 Uiso calc PR 0.410(6) B 4 H
    H42B 0.2089 0.7558 0.8626 0.408 Uiso calc PR 0.410(6) B 4 H
    O41 0.2803(4) 0.7954(3) 0.7723(3) 0.0597(19) Uiso d PDU 0.410(6) B 4 O
    H41 0.2553 0.7538 0.7522 0.090 Uiso calc PR 0.410(6) B 4 H
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
    C1 O5 . 1.423(2) yes
    C1 O1 . 1.425(2) yes
    C1 C2 . 1.520(2) ?
    C1 H1 . 0.980 ?
    O1 C1' . 1.428(2) yes
    C2 O2 . 1.441(2) ?
    C2 C3 . 1.529(2) ?
    C2 H2 . 0.980 ?
    O2 CC2 . 1.371(2) ?
    CC2 CO2 . 1.211(2) ?
    CC2 CM2 . 1.483(3) ?
    CM2 HM2A . 0.960 ?
    CM2 HM2B . 0.960 ?
    CM2 HM2C . 0.960 ?
    C3 O3 . 1.4507(19) ?
    C3 C4 . 1.520(3) ?
    C3 H3 . 0.980 ?
    O3 CC3 . 1.377(2) ?
    CC3 CO3 . 1.198(2) ?
    CC3 CM3 . 1.477(3) ?
    CM3 HM3A . 0.960 ?
    CM3 HM3B . 0.960 ?
    CM3 HM3C . 0.960 ?
    C4 O4 . 1.449(2) ?
    C4 C5 . 1.535(3) ?
    C4 H4 . 0.980 ?
    O4 CC4 . 1.351(2) ?
    CC4 CO4 . 1.194(2) ?
    CC4 CM4 . 1.513(3) ?
    CM4 HM4A . 0.960 ?
    CM4 HM4B . 0.960 ?
    CM4 HM4C . 0.960 ?
    C5 O5 . 1.445(2) yes
    C5 C6 . 1.509(3) ?
    C5 H5 . 0.980 ?
    C6 O6 . 1.444(3) ?
    C6 H6A . 0.970 ?
    C6 H6B . 0.970 ?
    O6 CC6 . 1.320(3) ?
    CC6 CO6 . 1.219(4) ?
    CC6 CM6 . 1.504(4) ?
    CM6 HM6A . 0.960 ?
    CM6 HM6B . 0.960 ?
    CM6 HM6C . 0.960 ?
    C1' O5' . 1.426(2) yes
    C1' C2' . 1.522(2) ?
    C1' H1' . 0.980 ?
    C2' O2' . 1.454(2) ?
    C2' C3' . 1.512(3) ?
    C2' H2' . 0.980 ?
    O2' CC2' . 1.359(3) ?
    CC2' CO2' . 1.220(3) ?
    CC2' CM2' . 1.498(3) ?
    CM2' HM2D . 0.960 ?
    CM2' HM2E . 0.960 ?
    CM2' HM2F . 0.960 ?
    C3' O3' . 1.445(2) ?
    C3' C4' . 1.529(3) ?
    C3' H3' . 0.980 ?
    O3' CC3' . 1.356(2) ?
    CC3' CO3' . 1.207(2) ?
    CC3' CM3' . 1.494(3) ?
    CM3' HM3D . 0.960 ?
    CM3' HM3E . 0.960 ?
    CM3' HM3F . 0.960 ?
    C4' O4' . 1.458(2) ?
    C4' C5' . 1.534(2) ?
    C4' H4' . 0.980 ?
    O4' CC4' . 1.327(3) ?
    CC4' CO4' . 1.204(3) ?
    CC4' CM4' . 1.507(4) ?
    CM4' HM4D . 0.960 ?
    CM4' HM4E . 0.960 ?
    CM4' HM4F . 0.960 ?
    C5' O5' . 1.447(3) yes
    C5' C6' . 1.525(3) ?
    C5' H5' . 0.980 ?
    C6' O6' . 1.451(3) ?
    C6' H6'1 . 0.970 ?
    C6' H6'2 . 0.970 ?
    O6' CC6' . 1.341(3) ?
    CC6' CO6' . 1.188(3) ?
    CC6' CM6' . 1.503(4) ?
    CM6' HM6D . 0.960 ?
    CM6' HM6E . 0.960 ?
    CM6' HM6F . 0.960 ?
    C11 C12 . 1.517(6) ?
    C11 H11A . 0.960 ?
    C11 H11B . 0.960 ?
    C11 H11C . 0.960 ?
    C12 O11 . 1.383(6) ?
    C12 H12A . 0.970 ?
    C12 H12B . 0.970 ?
    O11 H11 . 0.820 ?
    C21 C22 . 1.494(5) ?
    C21 H21A . 0.960 ?
    C21 H21B . 0.960 ?
    C21 H21C . 0.960 ?
    C22 O21 . 1.338(5) ?
    C22 H22A . 0.970 ?
    C22 H22B . 0.970 ?
    O21 H21 . 0.820 ?
    C31 C32 . 1.533(9) ?
    C31 H31A . 0.960 ?
    C31 H31B . 0.960 ?
    C31 H31C . 0.960 ?
    C32 H32A . 0.970 ?
    C32 H32B . 0.970 ?
    C41 C42 . 1.551(10) ?
    C41 H41A . 0.960 ?
    C41 H41B . 0.960 ?
    C41 H41C . 0.960 ?
    C42 O41 . 1.439(10) ?
    C42 H42A . 0.970 ?
    C42 H42B . 0.970 ?
    O41 H41 . 0.820 ?
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
    O5 C1 O1 . . 111.75(14) ?
    O5 C1 C2 . . 110.32(13) ?
    O1 C1 C2 . . 106.99(13) ?
    O5 C1 H1 . . 109.2 ?
    O1 C1 H1 . . 109.2 ?
    C2 C1 H1 . . 109.2 ?
    C1 O1 C1' . . 112.65(12) yes
    O2 C2 C1 . . 111.50(13) ?
    O2 C2 C3 . . 106.68(13) ?
    C1 C2 C3 . . 110.10(13) ?
    O2 C2 H2 . . 109.5 ?
    C1 C2 H2 . . 109.5 ?
    C3 C2 H2 . . 109.5 ?
    CC2 O2 C2 . . 116.74(14) ?
    CO2 CC2 O2 . . 122.01(18) ?
    CO2 CC2 CM2 . . 127.35(19) ?
    O2 CC2 CM2 . . 110.64(17) ?
    CC2 CM2 HM2A . . 109.5 ?
    CC2 CM2 HM2B . . 109.5 ?
    HM2A CM2 HM2B . . 109.5 ?
    CC2 CM2 HM2C . . 109.5 ?
    HM2A CM2 HM2C . . 109.5 ?
    HM2B CM2 HM2C . . 109.5 ?
    O3 C3 C4 . . 109.61(14) ?
    O3 C3 C2 . . 105.78(13) ?
    C4 C3 C2 . . 110.04(14) ?
    O3 C3 H3 . . 110.4 ?
    C4 C3 H3 . . 110.4 ?
    C2 C3 H3 . . 110.4 ?
    CC3 O3 C3 . . 118.50(12) ?
    CO3 CC3 O3 . . 122.12(16) ?
    CO3 CC3 CM3 . . 127.06(17) ?
    O3 CC3 CM3 . . 110.75(15) ?
    CC3 CM3 HM3A . . 109.5 ?
    CC3 CM3 HM3B . . 109.5 ?
    HM3A CM3 HM3B . . 109.5 ?
    CC3 CM3 HM3C . . 109.5 ?
    HM3A CM3 HM3C . . 109.5 ?
    HM3B CM3 HM3C . . 109.5 ?
    O4 C4 C3 . . 109.20(15) ?
    O4 C4 C5 . . 106.12(14) ?
    C3 C4 C5 . . 110.10(14) ?
    O4 C4 H4 . . 110.4 ?
    C3 C4 H4 . . 110.4 ?
    C5 C4 H4 . . 110.4 ?
    CC4 O4 C4 . . 118.33(13) ?
    CO4 CC4 O4 . . 124.02(17) ?
    CO4 CC4 CM4 . . 125.98(18) ?
    O4 CC4 CM4 . . 109.98(16) ?
    CC4 CM4 HM4A . . 109.5 ?
    CC4 CM4 HM4B . . 109.5 ?
    HM4A CM4 HM4B . . 109.5 ?
    CC4 CM4 HM4C . . 109.5 ?
    HM4A CM4 HM4C . . 109.5 ?
    HM4B CM4 HM4C . . 109.5 ?
    O5 C5 C6 . . 106.89(17) ?
    O5 C5 C4 . . 109.81(14) ?
    C6 C5 C4 . . 110.71(15) ?
    O5 C5 H5 . . 109.8 ?
    C6 C5 H5 . . 109.8 ?
    C4 C5 H5 . . 109.8 ?
    C1 O5 C5 . . 113.34(14) yes
    O6 C6 C5 . . 108.84(19) ?
    O6 C6 H6A . . 109.9 ?
    C5 C6 H6A . . 109.9 ?
    O6 C6 H6B . . 109.9 ?
    C5 C6 H6B . . 109.9 ?
    H6A C6 H6B . . 108.3 ?
    CC6 O6 C6 . . 119.7(2) ?
    CO6 CC6 O6 . . 121.7(2) ?
    CO6 CC6 CM6 . . 125.9(3) ?
    O6 CC6 CM6 . . 112.2(2) ?
    CC6 CM6 HM6A . . 109.5 ?
    CC6 CM6 HM6B . . 109.5 ?
    HM6A CM6 HM6B . . 109.5 ?
    CC6 CM6 HM6C . . 109.5 ?
    HM6A CM6 HM6C . . 109.5 ?
    HM6B CM6 HM6C . . 109.5 ?
    O5' C1' O1 . . 110.78(14) ?
    O5' C1' C2' . . 109.20(14) ?
    O1 C1' C2' . . 107.76(13) ?
    O5' C1' H1' . . 109.7 ?
    O1 C1' H1' . . 109.7 ?
    C2' C1' H1' . . 109.7 ?
    O2' C2' C3' . . 105.68(13) ?
    O2' C2' C1' . . 111.39(14) ?
    C3' C2' C1' . . 112.54(15) ?
    O2' C2' H2' . . 109.0 ?
    C3' C2' H2' . . 109.0 ?
    C1' C2' H2' . . 109.0 ?
    CC2' O2' C2' . . 117.62(14) ?
    CO2' CC2' O2' . . 122.16(18) ?
    CO2' CC2' CM2' . . 126.6(2) ?
    O2' CC2' CM2' . . 111.18(17) ?
    CC2' CM2' HM2D . . 109.5 ?
    CC2' CM2' HM2E . . 109.5 ?
    HM2D CM2' HM2E . . 109.5 ?
    CC2' CM2' HM2F . . 109.5 ?
    HM2D CM2' HM2F . . 109.5 ?
    HM2E CM2' HM2F . . 109.5 ?
    O3' C3' C2' . . 106.93(14) ?
    O3' C3' C4' . . 108.92(14) ?
    C2' C3' C4' . . 111.49(14) ?
    O3' C3' H3' . . 109.8 ?
    C2' C3' H3' . . 109.8 ?
    C4' C3' H3' . . 109.8 ?
    CC3' O3' C3' . . 119.22(14) ?
    CO3' CC3' O3' . . 122.70(17) ?
    CO3' CC3' CM3' . . 126.49(17) ?
    O3' CC3' CM3' . . 110.81(15) ?
    CC3' CM3' HM3D . . 109.5 ?
    CC3' CM3' HM3E . . 109.5 ?
    HM3D CM3' HM3E . . 109.5 ?
    CC3' CM3' HM3F . . 109.5 ?
    HM3D CM3' HM3F . . 109.5 ?
    HM3E CM3' HM3F . . 109.5 ?
    O4' C4' C3' . . 108.47(14) ?
    O4' C4' C5' . . 105.89(14) ?
    C3' C4' C5' . . 111.44(15) ?
    O4' C4' H4' . . 110.3 ?
    C3' C4' H4' . . 110.3 ?
    C5' C4' H4' . . 110.3 ?
    CC4' O4' C4' . . 118.14(16) ?
    CO4' CC4' O4' . . 124.3(2) ?
    CO4' CC4' CM4' . . 125.7(2) ?
    O4' CC4' CM4' . . 109.8(2) ?
    CC4' CM4' HM4D . . 109.5 ?
    CC4' CM4' HM4E . . 109.5 ?
    HM4D CM4' HM4E . . 109.5 ?
    CC4' CM4' HM4F . . 109.5 ?
    HM4D CM4' HM4F . . 109.5 ?
    HM4E CM4' HM4F . . 109.5 ?
    O5' C5' C6' . . 107.10(16) ?
    O5' C5' C4' . . 109.40(15) ?
    C6' C5' C4' . . 111.37(16) ?
    O5' C5' H5' . . 109.6 ?
    C6' C5' H5' . . 109.6 ?
    C4' C5' H5' . . 109.6 ?
    C1' O5' C5' . . 113.65(12) yes
    O6' C6' C5' . . 108.32(16) ?
    O6' C6' H6'1 . . 110.0 ?
    C5' C6' H6'1 . . 110.0 ?
    O6' C6' H6'2 . . 110.0 ?
    C5' C6' H6'2 . . 110.0 ?
    H6'1 C6' H6'2 . . 108.4 ?
    CC6' O6' C6' . . 118.17(19) ?
    CO6' CC6' O6' . . 121.8(2) ?
    CO6' CC6' CM6' . . 126.2(3) ?
    O6' CC6' CM6' . . 112.0(2) ?
    CC6' CM6' HM6D . . 109.5 ?
    CC6' CM6' HM6E . . 109.5 ?
    HM6D CM6' HM6E . . 109.5 ?
    CC6' CM6' HM6F . . 109.5 ?
    HM6D CM6' HM6F . . 109.5 ?
    HM6E CM6' HM6F . . 109.5 ?
    C12 C11 H11A . . 109.5 ?
    C12 C11 H11B . . 109.5 ?
    H11A C11 H11B . . 109.5 ?
    C12 C11 H11C . . 109.5 ?
    H11A C11 H11C . . 109.5 ?
    H11B C11 H11C . . 109.5 ?
    O11 C12 C11 . . 110.9(4) ?
    O11 C12 H12A . . 109.5 ?
    C11 C12 H12A . . 109.5 ?
    O11 C12 H12B . . 109.5 ?
    C11 C12 H12B . . 109.5 ?
    H12A C12 H12B . . 108.1 ?
    C12 O11 H11 . . 109.5 ?
    C22 C21 H21A . . 109.5 ?
    C22 C21 H21B . . 109.5 ?
    H21A C21 H21B . . 109.5 ?
    C22 C21 H21C . . 109.5 ?
    H21A C21 H21C . . 109.5 ?
    H21B C21 H21C . . 109.5 ?
    O21 C22 C21 . . 123.1(4) ?
    O21 C22 H22A . . 106.6 ?
    C21 C22 H22A . . 106.6 ?
    O21 C22 H22B . . 106.6 ?
    C21 C22 H22B . . 106.6 ?
    H22A C22 H22B . . 106.5 ?
    C22 O21 H21 . . 109.5 ?
    C32 C31 H31A . . 109.5 ?
    C32 C31 H31B . . 109.5 ?
    H31A C31 H31B . . 109.5 ?
    C32 C31 H31C . . 109.5 ?
    H31A C31 H31C . . 109.5 ?
    H31B C31 H31C . . 109.5 ?
    C31 C32 H32A . . 108.8 ?
    C31 C32 H32B . . 108.8 ?
    H32A C32 H32B . . 107.7 ?
    C42 C41 H41A . . 109.5 ?
    C42 C41 H41B . . 109.5 ?
    H41A C41 H41B . . 109.5 ?
    C42 C41 H41C . . 109.5 ?
    H41A C41 H41C . . 109.5 ?
    H41B C41 H41C . . 109.5 ?
    O41 C42 C41 . . 108.0(10) ?
    O41 C42 H42A . . 110.1 ?
    C41 C42 H42A . . 110.1 ?
    O41 C42 H42B . . 110.1 ?
    C41 C42 H42B . . 110.1 ?
    H42A C42 H42B . . 108.4 ?
    C42 O41 H41 . . 109.5 ?
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
    O5 C1 O1 C1' . . . . 80.75(17) ?
    C2 C1 O1 C1' . . . . -158.39(14) ?
    O5 C1 C2 O2 . . . . 175.00(13) ?
    O1 C1 C2 O2 . . . . 53.24(17) ?
    O5 C1 C2 C3 . . . . 56.79(17) ?
    O1 C1 C2 C3 . . . . -64.97(17) ?
    C1 C2 O2 CC2 . . . . 93.32(16) ?
    C3 C2 O2 CC2 . . . . -146.45(13) ?
    C2 O2 CC2 CO2 . . . . -4.2(2) ?
    C2 O2 CC2 CM2 . . . . 175.80(15) ?
    O2 C2 C3 O3 . . . . 66.20(16) ?
    C1 C2 C3 O3 . . . . -172.66(13) ?
    O2 C2 C3 C4 . . . . -175.49(13) ?
    C1 C2 C3 C4 . . . . -54.35(18) ?
    C4 C3 O3 CC3 . . . . 108.98(18) ?
    C2 C3 O3 CC3 . . . . -132.42(16) ?
    C3 O3 CC3 CO3 . . . . -5.0(3) ?
    C3 O3 CC3 CM3 . . . . 177.93(17) ?
    O3 C3 C4 O4 . . . . -73.87(16) ?
    C2 C3 C4 O4 . . . . 170.20(12) ?
    O3 C3 C4 C5 . . . . 169.99(13) ?
    C2 C3 C4 C5 . . . . 54.06(18) ?
    C3 C4 O4 CC4 . . . . 99.41(19) ?
    C5 C4 O4 CC4 . . . . -141.94(17) ?
    C4 O4 CC4 CO4 . . . . 2.4(3) ?
    C4 O4 CC4 CM4 . . . . -178.90(17) ?
    O4 C4 C5 O5 . . . . -173.96(14) ?
    C3 C4 C5 O5 . . . . -55.90(19) ?
    O4 C4 C5 C6 . . . . 68.2(2) ?
    C3 C4 C5 C6 . . . . -173.70(17) ?
    O1 C1 O5 C5 . . . . 57.99(17) ?
    C2 C1 O5 C5 . . . . -60.91(17) ?
    C6 C5 O5 C1 . . . . -179.55(15) ?
    C4 C5 O5 C1 . . . . 60.31(18) ?
    O5 C5 C6 O6 . . . . 67.8(2) ?
    C4 C5 C6 O6 . . . . -172.59(18) ?
    C5 C6 O6 CC6 . . . . 129.8(3) ?
    C6 O6 CC6 CO6 . . . . -11.1(4) ?
    C6 O6 CC6 CM6 . . . . 173.6(2) ?
    C1 O1 C1' O5' . . . . 78.64(18) ?
    C1 O1 C1' C2' . . . . -161.96(15) ?
    O5' C1' C2' O2' . . . . 173.07(13) ?
    O1 C1' C2' O2' . . . . 52.68(19) ?
    O5' C1' C2' C3' . . . . 54.60(18) ?
    O1 C1' C2' C3' . . . . -65.80(18) ?
    C3' C2' O2' CC2' . . . . -156.39(14) ?
    C1' C2' O2' CC2' . . . . 81.10(18) ?
    C2' O2' CC2' CO2' . . . . -2.4(2) ?
    C2' O2' CC2' CM2' . . . . 176.38(15) ?
    O2' C2' C3' O3' . . . . 70.28(15) ?
    C1' C2' C3' O3' . . . . -167.94(13) ?
    O2' C2' C3' C4' . . . . -170.78(13) ?
    C1' C2' C3' C4' . . . . -48.99(17) ?
    C2' C3' O3' CC3' . . . . -126.98(17) ?
    C4' C3' O3' CC3' . . . . 112.42(18) ?
    C3' O3' CC3' CO3' . . . . -3.9(3) ?
    C3' O3' CC3' CM3' . . . . 176.09(16) ?
    O3' C3' C4' O4' . . . . -77.79(16) ?
    C2' C3' C4' O4' . . . . 164.46(13) ?
    O3' C3' C4' C5' . . . . 166.03(14) ?
    C2' C3' C4' C5' . . . . 48.28(18) ?
    C3' C4' O4' CC4' . . . . 99.6(2) ?
    C5' C4' O4' CC4' . . . . -140.69(19) ?
    C4' O4' CC4' CO4' . . . . 0.9(4) ?
    C4' O4' CC4' CM4' . . . . -175.15(18) ?
    O4' C4' C5' O5' . . . . -171.10(13) ?
    C3' C4' C5' O5' . . . . -53.34(18) ?
    O4' C4' C5' C6' . . . . 70.70(19) ?
    C3' C4' C5' C6' . . . . -171.54(17) ?
    O1 C1' O5' C5' . . . . 56.33(17) ?
    C2' C1' O5' C5' . . . . -62.21(17) ?
    C6' C5' O5' C1' . . . . -177.06(14) ?
    C4' C5' O5' C1' . . . . 62.11(17) ?
    O5' C5' C6' O6' . . . . 74.3(2) ?
    C4' C5' C6' O6' . . . . -166.11(17) ?
    C5' C6' O6' CC6' . . . . -125.3(2) ?
    C6' O6' CC6' CO6' . . . . 6.8(4) ?
    C6' O6' CC6' CM6' . . . . -174.4(2) ?
    H1 C1 O1 C1' . . . . -40.2 yes
    H1' C1' O1 C1 . . . . -42.6 yes
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_D
    _geom_hbond_site_symmetry_H
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    O11 H11 CO3 . . 3_656 0.82 2.15 2.948(6) 168 yes
    O21 H21 O5' . . . 0.82 2.13 2.746(6) 132 yes
