#------------------------------------------------------------------------------
#$Date: 2019-11-11 20:07:09 +0200 (Mon, 11 Nov 2019) $
#$Revision: 227207 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/57/4035766.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_4035766
loop_
_publ_author_name
'Vil', Vera A.'
'Gomes, Gabriel Dos Passos'
'Ekimova, Maria V.'
'Lyssenko, Konstantin A.'
'Syroeshkin, Mikhail A.'
'Nikishin, Gennady I.'
'Alabugin, Igor V.'
'Terent'ev, Alexander O.'
_publ_section_title
;
 Five Roads That Converge at the Cyclic Peroxy-Criegee Intermediates:
 BF₃-Catalyzed Synthesis of β-Hydroperoxy-β-peroxylactones.
;
_journal_issue                   21
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              13427
_journal_page_last               13445
_journal_paper_doi               10.1021/acs.joc.8b02218
_journal_volume                  83
_journal_year                    2018
_chemical_formula_moiety         'C11 H11 Cl O5'
_chemical_formula_sum            'C11 H11 Cl O5'
_chemical_formula_weight         258.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 104.727(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.220(4)
_cell_length_b                   5.8112(7)
_cell_length_c                   14.3654(18)
_cell_measurement_reflns_used    4375
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.44
_cell_measurement_theta_min      2.32
_cell_volume                     2278.4(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector''
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9970
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.997
_diffrn_reflns_theta_min         0.746
_exptl_absorpt_coefficient_mu    0.342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_description       prism
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.190
_exptl_transmission_factor_max   0.938
_exptl_transmission_factor_min   0.898
_refine_diff_density_max         1.437
_refine_diff_density_min         -1.093
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4985
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0703
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0993P)²+4.0908P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1824
_refine_ls_wR_factor_ref         0.1896
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4438
_reflns_number_total             4985
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo8b02218_si_002.cif
_cod_data_source_block           111
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4035766
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.898
_shelx_estimated_absorpt_t_max   0.938
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1A Cl 0.02614(4) 0.6424(2) 0.11381(9) 0.0205(2) Uani 1 1 d . . . . .
O1A O -0.24035(12) 0.7016(6) 0.3390(3) 0.0175(6) Uani 1 1 d . . . . .
O2A O -0.18871(13) 0.6793(6) 0.3933(2) 0.0162(6) Uani 1 1 d . . . . .
O3A O -0.28022(11) 0.7266(7) 0.1861(3) 0.0194(6) Uani 1 1 d . . . . .
O4A O -0.14687(10) 0.9790(5) 0.3385(2) 0.0144(4) Uani 1 1 d . . . . .
O5A O -0.19221(11) 1.1128(5) 0.3009(2) 0.0165(5) Uani 1 1 d . . . . .
H5OA H -0.201524 1.135791 0.356532 0.020 Uiso 1 1 d R U . . .
C1A C -0.24166(19) 0.7019(8) 0.2428(4) 0.0185(11) Uani 1 1 d . . . . .
C2A C -0.19051(17) 0.6737(8) 0.2311(3) 0.0113(6) Uani 1 1 d . U . . .
H2AA H -0.185446 0.504927 0.224195 0.014 Uiso 1 1 calc R U . . .
C3A C -0.15794(16) 0.7437(7) 0.3311(4) 0.0119(5) Uani 1 1 d . . . . .
C4A C -0.18152(17) 0.7897(8) 0.1399(3) 0.0139(6) Uani 1 1 d . . . . .
H4AA H -0.204405 0.723581 0.082159 0.017 Uiso 1 1 calc R U . . .
H4AB H -0.188608 0.956268 0.141514 0.017 Uiso 1 1 calc R U . . .
C5A C -0.13007(17) 0.7582(7) 0.1319(4) 0.0131(4) Uani 1 1 d . . . . .
C6A C -0.09491(16) 0.9285(8) 0.1589(3) 0.0131(4) Uani 1 1 d . . . . .
H6AA H -0.103729 1.071431 0.181849 0.016 Uiso 1 1 calc R U . . .
C7A C -0.04642(17) 0.8941(8) 0.1531(4) 0.0161(6) Uani 1 1 d . . . . .
H7AA H -0.022628 1.012408 0.171202 0.019 Uiso 1 1 calc R U . . .
C8A C -0.03438(16) 0.6882(8) 0.1210(3) 0.0133(6) Uani 1 1 d . . . . .
C9A C -0.06856(16) 0.5137(7) 0.0921(3) 0.0134(5) Uani 1 1 d . . . . .
H9AA H -0.059294 0.372482 0.068512 0.016 Uiso 1 1 calc R U . . .
C10A C -0.11613(16) 0.5473(7) 0.0981(3) 0.0136(6) Uani 1 1 d . . . . .
H10A H -0.139595 0.427807 0.079262 0.016 Uiso 1 1 calc R U . . .
C11A C -0.11069(16) 0.6165(7) 0.3668(3) 0.0156(6) Uani 1 1 d . . . . .
H11A H -0.116999 0.450481 0.362761 0.023 Uiso 1 1 calc R U . . .
H11B H -0.088303 0.656554 0.327204 0.023 Uiso 1 1 calc R U . . .
H11C H -0.095838 0.659120 0.433914 0.023 Uiso 1 1 calc R U . . .
Cl1' Cl -0.5259(2) 1.1418(13) 0.0872(6) 0.0205(2) Uani 0.154(3) 1 d . . P A 2
O1' O -0.3112(9) 1.197(4) 0.5838(19) 0.0175(6) Uani 0.154(3) 1 d . . P A 2
O2' O -0.2605(13) 1.284(6) 0.566(2) 0.0162(6) Uani 0.154(3) 1 d . . P A 2
O3' O -0.2211(8) 1.217(12) 0.458(3) 0.0194(6) Uani 0.154(3) 1 d D . P A 2
O4' O -0.3558(3) 1.477(3) 0.4820(15) 0.0144(4) Uani 0.154(3) 1 d D . P A 2
O5' O -0.4084(3) 1.4764(19) 0.4715(14) 0.0165(5) Uani 0.154(3) 1 d D . P A 2
H5O' H -0.428904 1.585442 0.454821 0.020 Uiso 0.154(3) 1 d R U P A 2
C2' C -0.3089(11) 1.181(6) 0.419(2) 0.0113(6) Uani 0.154(3) 1 d . U P A 2
H2'A H -0.310108 1.013455 0.403515 0.014 Uiso 0.154(3) 1 calc R U P A 2
C4' C -0.3176(11) 1.319(5) 0.328(2) 0.0139(6) Uani 0.154(3) 1 d . . P A 2
H4'A H -0.292145 1.284399 0.293293 0.017 Uiso 0.154(3) 1 calc R U P A 2
H4'B H -0.316670 1.485915 0.342020 0.017 Uiso 0.154(3) 1 calc R U P A 2
C5' C -0.372(3) 1.245(8) 0.262(5) 0.0131(4) Uani 0.154(3) 1 d . . P A 2
C6' C -0.3856(10) 1.057(5) 0.2146(19) 0.0131(4) Uani 0.154(3) 1 d . . P A 2
H6'A H -0.362329 0.937110 0.217693 0.016 Uiso 0.154(3) 1 calc R U P A 2
C7' C -0.4313(10) 1.026(5) 0.161(2) 0.0161(6) Uani 0.154(3) 1 d . . P A 2
H7'A H -0.438902 0.885029 0.127235 0.019 Uiso 0.154(3) 1 calc R U P A 2
C8' C -0.4652(10) 1.174(7) 0.154(2) 0.0133(6) Uani 0.154(3) 1 d . . P A 2
C9' C -0.4523(10) 1.398(5) 0.202(2) 0.0134(5) Uani 0.154(3) 1 d . . P A 2
H9'A H -0.476324 1.514130 0.198779 0.016 Uiso 0.154(3) 1 calc R U P A 2
C10' C -0.4060(10) 1.432(5) 0.249(2) 0.0136(6) Uani 0.154(3) 1 d . . P A 2
H10B H -0.395435 1.580088 0.273719 0.016 Uiso 0.154(3) 1 calc R U P A 2
C11' C -0.3904(9) 1.1526(19) 0.477(2) 0.0156(6) Uani 0.154(3) 1 d D . P A 2
H11D H -0.409860 1.175786 0.410391 0.023 Uiso 0.154(3) 1 calc R U P A 2
H11E H -0.390158 0.988760 0.492930 0.023 Uiso 0.154(3) 1 calc R U P A 2
H11F H -0.404900 1.240744 0.520716 0.023 Uiso 0.154(3) 1 calc R U P A 2
C1 C -0.25964(13) 1.2400(7) 0.4835(3) 0.0095(9) Uani 1 1 d D . . . .
C3 C -0.34097(16) 1.2299(7) 0.4856(4) 0.0119(5) Uani 1 1 d D . . . .
Cl1 Cl -0.52628(4) 1.3431(2) 0.08614(10) 0.0205(2) Uani 0.846(3) 1 d . . P A 1
O1 O -0.31192(15) 1.2896(7) 0.5798(3) 0.0175(6) Uani 0.846(3) 1 d . . P A 1
O2 O -0.2600(2) 1.2403(10) 0.5789(4) 0.0162(6) Uani 0.846(3) 1 d . . P A 1
O3 O -0.22005(16) 1.210(2) 0.4664(5) 0.0194(6) Uani 0.846(3) 1 d D . P A 1
O4 O -0.35560(12) 0.9933(6) 0.4826(3) 0.0144(4) Uani 0.846(3) 1 d . . P A 1
O5 O -0.31235(13) 0.8515(6) 0.4907(3) 0.0165(5) Uani 0.846(3) 1 d . . P A 1
H5O H -0.302586 0.827384 0.550936 0.020 Uiso 0.846(3) 1 d R U P A 1
C2 C -0.30921(18) 1.2888(10) 0.4180(4) 0.0113(6) Uani 0.846(3) 1 d . U P A 1
H2A H -0.311686 1.458334 0.405719 0.014 Uiso 0.846(3) 1 calc R U P A 1
C4 C -0.31910(19) 1.1676(9) 0.3218(4) 0.0139(6) Uani 0.846(3) 1 d . . P A 1
H4A H -0.294856 1.219254 0.287156 0.017 Uiso 0.846(3) 1 calc R U P A 1
H4B H -0.314863 0.999794 0.332722 0.017 Uiso 0.846(3) 1 calc R U P A 1
C5 C -0.3707(5) 1.2147(14) 0.2594(9) 0.0131(4) Uani 0.846(3) 1 d . . P A 1
C6 C -0.40676(18) 1.0425(8) 0.2504(4) 0.0131(4) Uani 0.846(3) 1 d . . P A 1
H6A H -0.398232 0.898184 0.281246 0.016 Uiso 0.846(3) 1 calc R U P A 1
C7 C -0.45451(19) 1.0805(10) 0.1973(4) 0.0161(6) Uani 0.846(3) 1 d . . P A 1
H7A H -0.478638 0.963731 0.191548 0.019 Uiso 0.846(3) 1 calc R U P A 1
C8 C -0.46646(17) 1.2928(11) 0.1525(4) 0.0133(6) Uani 0.846(3) 1 d . . P A 1
C9 C -0.43124(18) 1.4662(9) 0.1612(3) 0.0134(5) Uani 0.846(3) 1 d . . P A 1
H9A H -0.439800 1.611277 0.131120 0.016 Uiso 0.846(3) 1 calc R U P A 1
C10 C -0.38394(17) 1.4243(8) 0.2140(4) 0.0136(6) Uani 0.846(3) 1 d . . P A 1
H10C H -0.359902 1.541367 0.219307 0.016 Uiso 0.846(3) 1 calc R U P A 1
C11 C -0.38899(18) 1.3606(9) 0.4745(4) 0.0156(6) Uani 0.846(3) 1 d . . P A 1
H11G H -0.382615 1.526495 0.475690 0.023 Uiso 0.846(3) 1 calc R U P A 1
H11H H -0.411783 1.319073 0.413175 0.023 Uiso 0.846(3) 1 calc R U P A 1
H11I H -0.403413 1.320166 0.527615 0.023 Uiso 0.846(3) 1 calc R U P A 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
C1A O1A O2A 107.6(4) . .
C3A O2A O1A 108.6(3) . .
C3A O4A O5A 109.3(3) . .
O4A O5A H5OA 100.0 . .
O3A C1A O1A 118.3(5) . .
O3A C1A C2A 132.3(4) . .
O1A C1A C2A 109.3(4) . .
C1A C2A C4A 114.5(4) . .
C1A C2A C3A 103.2(4) . .
C4A C2A C3A 118.9(4) . .
C1A C2A H2AA 106.5 . .
C4A C2A H2AA 106.5 . .
C3A C2A H2AA 106.5 . .
O4A C3A O2A 111.3(4) . .
O4A C3A C11A 107.1(3) . .
O2A C3A C11A 106.5(4) . .
O4A C3A C2A 113.2(4) . .
O2A C3A C2A 101.4(3) . .
C11A C3A C2A 117.1(4) . .
C5A C4A C2A 112.5(4) . .
C5A C4A H4AA 109.1 . .
C2A C4A H4AA 109.1 . .
C5A C4A H4AB 109.1 . .
C2A C4A H4AB 109.1 . .
H4AA C4A H4AB 107.8 . .
C6A C5A C10A 118.3(4) . .
C6A C5A C4A 122.1(4) . .
C10A C5A C4A 119.6(4) . .
C5A C6A C7A 121.3(4) . .
C5A C6A H6AA 119.3 . .
C7A C6A H6AA 119.3 . .
C8A C7A C6A 118.5(4) . .
C8A C7A H7AA 120.7 . .
C6A C7A H7AA 120.7 . .
C7A C8A C9A 122.1(4) . .
C7A C8A Cl1A 119.0(3) . .
C9A C8A Cl1A 118.9(3) . .
C10A C9A C8A 119.4(4) . .
C10A C9A H9AA 120.3 . .
C8A C9A H9AA 120.3 . .
C9A C10A C5A 120.3(4) . .
C9A C10A H10A 119.9 . .
C5A C10A H10A 119.8 . .
C3A C11A H11A 109.4 . .
C3A C11A H11B 109.5 . .
H11A C11A H11B 109.5 . .
C3A C11A H11C 109.5 . .
H11A C11A H11C 109.5 . .
H11B C11A H11C 109.5 . .
C8' Cl1' O5' 157.7(14) . 2_445
O2' O1' C3 97.1(18) . .
O1' O2' C1 109(3) . .
O5' O4' C3 105.7(10) . .
O4' O5' H5O' 129.0 . .
Cl1' O5' H5O' 20.6 2_455 .
C3 C2' C1 100.3(18) . .
C3 C2' C4' 118(2) . .
C1 C2' C4' 110(2) . .
C3 C2' H2'A 109.4 . .
C1 C2' H2'A 109.4 . .
C4' C2' H2'A 109.8 . .
C2' C4' C5' 106(3) . .
C2' C4' H4'A 109.8 . .
C5' C4' H4'A 112.7 . .
C2' C4' H4'B 110.4 . .
C5' C4' H4'B 109.1 . .
H4'A C4' H4'B 108.4 . .
C6' C5' C10' 118(6) . .
C6' C5' C4' 130(5) . .
C10' C5' C4' 112(3) . .
C5' C6' C7' 122(4) . .
C5' C6' H6'A 120.1 . .
C7' C6' H6'A 117.4 . .
C8' C7' C6' 124(3) . .
C8' C7' H7'A 118.1 . .
C6' C7' H7'A 118.3 . .
C7' C8' C9' 118(3) . .
C7' C8' Cl1' 126(3) . .
C9' C8' Cl1' 116(2) . .
C10' C9' C8' 118(3) . .
C10' C9' H9'A 121.1 . .
C8' C9' H9'A 121.2 . .
C9' C10' C5' 120(3) . .
C9' C10' H10B 119.4 . .
C5' C10' H10B 120.6 . .
C3 C11' H11D 109.5 . .
C3 C11' H11E 109.4 . .
H11D C11' H11E 109.5 . .
C3 C11' H11F 109.5 . .
H11D C11' H11F 109.5 . .
H11E C11' H11F 109.5 . .
O3 C1 O2 116.3(6) . .
O3' C1 O2' 123(3) . .
O3 C1 C2 131.1(5) . .
O2 C1 C2 112.5(4) . .
O3' C1 C2' 122(2) . .
O2' C1 C2' 114(2) . .
C11' C3 O1' 110.5(16) . .
O4 C3 O1 110.5(4) . .
C11' C3 C2' 127.8(16) . .
O1' C3 C2' 107.4(15) . .
C11' C3 O4' 92.3(2) . .
O1' C3 O4' 104.2(13) . .
C2' C3 O4' 111.6(14) . .
O4 C3 C2 114.2(4) . .
O1 C3 C2 105.1(4) . .
O4 C3 C11 103.5(4) . .
O1 C3 C11 104.9(4) . .
C2 C3 C11 118.3(4) . .
C3 O1 O2 105.8(4) . .
C1 O2 O1 105.4(5) . .
C3 O4 O5 108.2(3) . .
O4 O5 H5O 102.9 . .
C1 C2 C3 99.4(4) . .
C1 C2 C4 114.3(4) . .
C3 C2 C4 118.5(5) . .
C1 C2 H2A 108.0 . .
C3 C2 H2A 108.0 . .
C4 C2 H2A 108.0 . .
C5 C4 C2 112.3(6) . .
C5 C4 H4A 108.8 . .
C2 C4 H4A 109.3 . .
C5 C4 H4B 109.2 . .
C2 C4 H4B 109.2 . .
H4A C4 H4B 107.9 . .
C6 C5 C10 118.6(10) . .
C6 C5 C4 119.0(7) . .
C10 C5 C4 122.4(7) . .
C7 C6 C5 121.0(6) . .
C7 C6 H6A 119.6 . .
C5 C6 H6A 119.4 . .
C8 C7 C6 118.9(5) . .
C8 C7 H7A 120.6 . .
C6 C7 H7A 120.6 . .
C9 C8 C7 120.9(5) . .
C9 C8 Cl1 119.8(4) . .
C7 C8 Cl1 119.3(4) . .
C8 C9 C10 119.2(5) . .
C8 C9 H9A 120.4 . .
C10 C9 H9A 120.4 . .
C9 C10 C5 121.4(6) . .
C9 C10 H10C 119.5 . .
C5 C10 H10C 119.1 . .
C3 C11 H11G 109.5 . .
C3 C11 H11H 109.4 . .
H11G C11 H11H 109.5 . .
C3 C11 H11I 109.5 . .
H11G C11 H11I 109.5 . .
H11H C11 H11I 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1A C8A 1.757(4) .
O1A C1A 1.374(6) .
O1A O2A 1.473(5) .
O2A C3A 1.445(6) .
O3A C1A 1.190(6) .
O4A C3A 1.401(5) .
O4A O5A 1.477(4) .
O5A H5OA 0.9121 .
C1A C2A 1.504(7) .
C2A C4A 1.551(6) .
C2A C3A 1.550(7) .
C2A H2AA 1.0000 .
C3A C11A 1.496(6) .
C4A C5A 1.497(6) .
C4A H4AA 0.9900 .
C4A H4AB 0.9900 .
C5A C6A 1.385(6) .
C5A C10A 1.411(6) .
C6A C7A 1.406(6) .
C6A H6AA 0.9500 .
C7A C8A 1.356(7) .
C7A H7AA 0.9500 .
C8A C9A 1.388(6) .
C9A C10A 1.380(6) .
C9A H9AA 0.9500 .
C10A H10A 0.9500 .
C11A H11A 0.9800 .
C11A H11B 0.9800 .
C11A H11C 0.9800 .
Cl1' C8' 1.75(3) .
Cl1' O5' 2.067(10) 2_445
O1' O2' 1.60(4) .
O1' C3 1.46(3) .
O2' C1 1.22(3) .
O3' C1 1.241(5) .
O4' O5' 1.4539(10) .
O4' C3 1.495(19) .
O5' H5O' 0.8500 .
C2' C3 1.50(3) .
C2' C1 1.50(3) .
C2' C4' 1.50(4) .
C2' H2'A 1.0000 .
C4' C5' 1.64(7) .
C4' H4'A 0.9900 .
C4' H4'B 0.9900 .
C5' C6' 1.29(6) .
C5' C10' 1.44(7) .
C6' C7' 1.33(4) .
C6' H6'A 0.9500 .
C7' C8' 1.27(5) .
C7' H7'A 0.9500 .
C8' C9' 1.47(4) .
C9' C10' 1.33(4) .
C9' H9'A 0.9500 .
C10' H10B 0.9500 .
C11' C3 1.44(3) .
C11' H11D 0.9800 .
C11' H11E 0.9800 .
C11' H11F 0.9800 .
C1 O3 1.216(3) .
C1 O2 1.373(7) .
C1 C2 1.501(6) .
C3 O4 1.433(6) .
C3 O1 1.435(6) .
C3 C2 1.518(7) .
C3 C11 1.526(6) .
Cl1 C8 1.739(5) .
O1 O2 1.495(8) .
O4 O5 1.453(5) .
O5 H5O 0.8500 .
C2 C4 1.512(8) .
C2 H2A 1.0000 .
C4 C5 1.528(14) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.409(10) .
C5 C10 1.388(11) .
C6 C7 1.387(7) .
C6 H6A 0.9500 .
C7 C8 1.393(8) .
C7 H7A 0.9500 .
C8 C9 1.399(8) .
C9 C10 1.379(7) .
C9 H9A 0.9500 .
C10 H10C 0.9500 .
C11 H11G 0.9800 .
C11 H11H 0.9800 .
C11 H11I 0.9800 .
