#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:06:14 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/75/1557572.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_1557572
loop_
_publ_author_name
'Yelgaonkar, Shweta P.'
'Swenson, Dale C.'
'MacGillivray, Leonard R.'
_publ_section_title
;
 Supramolecular chemistry under mechanochemical conditions: a small
 molecule template generated and integrated into a
 molecular-to-supramolecular and back-to-molecular cascade reaction
;
_journal_issue                   13
_journal_name_full               'Chemical Science'
_journal_page_first              3569
_journal_page_last               3573
_journal_paper_doi               10.1039/C9SC05823K
_journal_volume                  11
_journal_year                    2020
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C8 H8 O5'
_chemical_formula_sum            'C8 H8 O5'
_chemical_formula_weight         184.14
_chemical_name_systematic
'exo,exo-7-oxa-5-norbornene-2,3-dicarboxylic acid'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-10-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-03-04 deposited with the CCDC.	2020-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.72(3)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   9.2321(19)
_cell_length_b                   18.768(4)
_cell_length_c                   18.876(4)
_cell_measurement_reflns_used    6898
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      48.97
_cell_measurement_theta_min      6.128
_cell_volume                     3263.7(12)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      190.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius APEX II Kappa'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0725
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            50626
_diffrn_reflns_point_group_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.432
_diffrn_reflns_theta_min         2.162
_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_T_max  0.7253
_exptl_absorpt_correction_T_min  0.6778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0696 before and 0.0639 after correction.
The Ratio of minimum to maximum transmission is 0.9345.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_description       prism
_exptl_crystal_F_000             1536
_exptl_crystal_recrystallization_method 'slow evaporation from ethyl acetate'
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details
;
 Flack x determined using 2575 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.5(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1156
_refine_ls_number_reflns         12483
_refine_ls_number_restraints     1296
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1096
_refine_ls_R_factor_gt           0.0584
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0672P)²+1.6901P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1352
_refine_ls_wR_factor_ref         0.1632
_reflns_Friedel_coverage         0.811
_reflns_Friedel_fraction_full    0.897
_reflns_Friedel_fraction_max     0.859
_reflns_number_gt                7838
_reflns_number_total             12483
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9sc05823k1.cif
_cod_data_source_block           dalecorrectedmcg1797a_a
_cod_depositor_comments
;Adding full bibliography for 1557570--1557572.cif.

 Adding full bibliography for 1557570--1557572.cif.
;
_cod_original_cell_volume        3263.8(11)
_cod_database_code               1557572
_shelx_shelxl_version_number     2014/7
_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_max   0.984
_shelx_estimated_absorpt_t_min   0.965
_olex2_refinement_description
;
1. Fixed Uiso
 At 1 times of:
  All O(O,O) groups
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 C6-C8 \\sim C6'-C8 \\sim C7-C9 \\sim C7'-C9
 with sigma of 0.01
 C16-C18 \\sim C16'-C18 \\sim C17-C19 \\sim C17'-C19
 with sigma of 0.01
 C26-C28 \\sim C26'-C28 \\sim C27-C29 \\sim C27'-C29
 with sigma of 0.02
 C36-C38 \\sim C36'-C38 \\sim C37-C39 \\sim C37'-C39
 with sigma of 0.01
 C69-O69A \\sim C69-O69C
 with sigma of 0.01
 C69-O69B \\sim C69-O69D
 with sigma of 0.01
 O69A-O69B \\sim O69C-O69D
 with sigma of 0.01
 C78-O78A \\sim C78-O78C
 with sigma of 0.01
 C78-O78B \\sim C78-O78B
 with sigma of 0.01
 O78A-O78B \\sim O78C-O78D
 with sigma of 0.01
3. Restrained planarity
 C67, C69, O69C, O69D
 with sigma of 0.1
 C76, C78, O78C, O78D
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C6) = Uanis(C6')
Uanis(C7) = Uanis(C7')
Uanis(C16) = Uanis(C16')
Uanis(C17) = Uanis(C17')
Uanis(C27) = Uanis(C26')
Uanis(C27) = Uanis(C27')
Uanis(C36) = Uanis(C36')
Uanis(C37) = Uanis(C37')
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Same fragment restrains
{O1, C2, C3, C4, C5, C6, C7} sigma for 1-2: 0.02, 1-3: 0.04
as
{O1', C2', C3', C4', C5', C6', C7'}
{O11, C12, C13, C14, C15, C16, C17} sigma for 1-2: 0.02, 1-3: 0.04
as
{O11', C12', C13', C14', C15', C16', C17'}
{O21, C22, C23, C24, C25, C26, C27} sigma for 1-2: 0.02, 1-3: 0.04
as
{O21', C22', C23', C24', C25', C26', C27'}
{O31, C32, C33, C34, C35, C36, C37} sigma for 1-2: 0.02, 1-3: 0.04
as
{O31', C32', C33', C34', C35', C36', C37'}
7. Others
 Sof(O1')=Sof(C2')=Sof(H2')=Sof(C3')=Sof(H3')=Sof(C4')=Sof(H4')=Sof(C5')=
 Sof(H5')=Sof(C6')=Sof(H6')=Sof(C7')=Sof(H7')=Sof(O21')=Sof(C22')=Sof(H22')=
 Sof(C23')=Sof(H23')=Sof(C24')=Sof(H24')=Sof(C25')=Sof(H25')=Sof(C26')=
 Sof(H26')=Sof(C27')=Sof(H27')=1-FVAR(1)
 Sof(O1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=
 Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)=Sof(O21)=Sof(C22)=Sof(H22)=Sof(C23)=Sof(H23)=
 Sof(C24)=Sof(H24)=Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27)=FVAR(1)
 Sof(O11')=Sof(C12')=Sof(H12')=Sof(C13')=Sof(H13')=Sof(C14')=Sof(H14')=
 Sof(C15')=Sof(H15')=Sof(C16')=Sof(H16')=Sof(C17')=Sof(H17')=Sof(O31')=
 Sof(C32')=Sof(H32')=Sof(C33')=Sof(H33')=Sof(C34')=Sof(H34')=Sof(C35')=
 Sof(H35')=Sof(C36')=Sof(H36')=Sof(C37')=Sof(H37')=1-FVAR(2)
 Sof(O11)=Sof(C12)=Sof(H12)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14)=Sof(C15)=
 Sof(H15)=Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17)=Sof(O31)=Sof(C32)=Sof(H32)=
 Sof(C33)=Sof(H33)=Sof(C34)=Sof(H34)=Sof(C35)=Sof(H35)=Sof(C36)=Sof(H36)=
 Sof(C37)=Sof(H37)=FVAR(2)
 Sof(O69C)=Sof(H69C)=Sof(O69D)=Sof(O78C)=Sof(H78C)=Sof(O78D)=1-FVAR(3)
 Sof(O69B)=Sof(O69A)=Sof(H69A)=Sof(O78B)=Sof(O78A)=Sof(H78A)=FVAR(3)
8.a Ternary CH refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C7(H7), C2'(H2'), C5'(H5'), C6'(H6'), C7'(H7'),
 C12(H12), C15(H15), C16(H16), C17(H17), C12'(H12'), C15'(H15'), C16'(H16'),
 C17'(H17'), C22(H22), C25(H25), C26(H26), C27(H27), C22'(H22'), C25'(H25'),
 C26'(H26'), C27'(H27'), C32(H32), C35(H35), C36(H36), C37(H37), C32'(H32'),
 C35'(H35'), C36'(H36'), C37'(H37'), C42(H42), C45(H45), C46(H46), C47(H47),
 C52(H52), C55(H55), C56(H56), C57(H57), C62(H62), C65(H65), C66(H66), C67(H67),
  C72(H72), C75(H75), C76(H76), C77(H77)
8.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C3'(H3'), C4'(H4'), C13(H13), C14(H14), C13'(H13'),
 C14'(H14'), C23(H23), C24(H24), C23'(H23'), C24'(H24'), C33(H33), C34(H34),
 C33'(H33'), C34'(H34'), C43(H43), C44(H44), C53(H53), C54(H54), C63(H63),
 C64(H64), C73(H73), C74(H74)
8.c Tetrahedral OH refined with riding coordinates:
 O8A(H8A), O9A(H9A), O18A(H18A), O19A(H19A), O28A(H28A), O29A(H29A),
 O38A(H38A), O39A(H39A), O48A(H48A), O49A(H49A), O58A(H58A), O59A(H59A),
 O68A(H68A), O69A(H69A), O69C(H69C), O78A(H78A), O78C(H78C), O79A(H79A)
;
_olex2_submission_original_sample_id mcg1797
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, 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_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
O1 O 0.0249(5) 0.6837(3) 0.4009(3) 0.0237(12) Uani 0.825(3) 1 d D U P A 1
C2 C 0.1259(8) 0.7120(4) 0.4528(4) 0.0195(15) Uani 0.825(3) 1 d D U P A 1
H2 H 0.0938 0.7113 0.5024 0.023 Uiso 0.825(3) 1 calc R . P A 1
C3 C 0.1558(8) 0.7856(4) 0.4240(4) 0.0175(15) Uani 0.825(3) 1 d D U P A 1
H3 H 0.1789 0.8276 0.4505 0.021 Uiso 0.825(3) 1 calc R . P A 1
C4 C 0.1430(8) 0.7789(4) 0.3542(4) 0.0224(17) Uani 0.825(3) 1 d D U P A 1
H4 H 0.1554 0.8149 0.3198 0.027 Uiso 0.825(3) 1 calc R . P A 1
C5 C 0.1044(8) 0.7014(4) 0.3410(4) 0.0238(16) Uani 0.825(3) 1 d D U P A 1
H5 H 0.0536 0.6910 0.2937 0.029 Uiso 0.825(3) 1 calc R . P A 1
C6 C 0.2550(12) 0.6600(4) 0.3572(5) 0.0231(17) Uani 0.825(3) 1 d D U P A 1
H6 H 0.3369 0.6887 0.3399 0.028 Uiso 0.825(3) 1 calc R . P A 1
C7 C 0.2557(12) 0.6648(4) 0.4404(5) 0.0198(18) Uani 0.825(3) 1 d D U P A 1
H7 H 0.3455 0.6908 0.4580 0.024 Uiso 0.825(3) 1 calc R . P A 1
O1' O 0.472(2) 0.6925(13) 0.3821(14) 0.042(6) Uani 0.175(3) 1 d D U P A 2
C2' C 0.396(3) 0.7177(15) 0.4376(15) 0.038(6) Uani 0.175(3) 1 d D U P A 2
H2' H 0.4538 0.7206 0.4840 0.045 Uiso 0.175(3) 1 calc R . P A 2
C3' C 0.336(5) 0.7890(16) 0.4101(19) 0.057(9) Uani 0.175(3) 1 d D U P A 2
H3' H 0.3163 0.8299 0.4376 0.068 Uiso 0.175(3) 1 calc R . P A 2
C4' C 0.316(5) 0.7825(16) 0.3396(19) 0.051(8) Uani 0.175(3) 1 d D U P A 2
H4' H 0.2797 0.8168 0.3060 0.061 Uiso 0.175(3) 1 calc R . P A 2
C5' C 0.367(3) 0.7074(16) 0.3263(15) 0.040(6) Uani 0.175(3) 1 d D U P A 2
H5' H 0.3962 0.6973 0.2773 0.048 Uiso 0.175(3) 1 calc R . P A 2
C6' C 0.234(5) 0.6608(11) 0.352(2) 0.0231(17) Uani 0.175(3) 1 d D U P A 2
H6' H 0.1362 0.6816 0.3390 0.028 Uiso 0.175(3) 1 calc R . P A 2
C7' C 0.277(6) 0.6605(16) 0.435(2) 0.0198(18) Uani 0.175(3) 1 d D U P A 2
H7' H 0.1954 0.6902 0.4506 0.024 Uiso 0.175(3) 1 calc R . P A 2
C8 C 0.2542(7) 0.5873(4) 0.3248(4) 0.0281(16) Uani 1 1 d D U . . .
O8A O 0.1508(5) 0.5440(3) 0.3381(3) 0.0323(12) Uani 1 1 d . U . . .
H8A H 0.1617 0.5055 0.3163 0.048 Uiso 1 1 calc R . . . .
O8B O 0.3529(5) 0.5705(3) 0.2864(3) 0.0407(14) Uani 1 1 d . U . . .
C9 C 0.2529(7) 0.5955(3) 0.4777(4) 0.0235(14) Uani 1 1 d D U . . .
O9A O 0.3608(5) 0.5525(3) 0.4640(3) 0.0327(13) Uani 1 1 d . U . . .
H9A H 0.3529 0.5142 0.4864 0.049 Uiso 1 1 calc R . . . .
O9B O 0.1616(5) 0.5803(3) 0.5200(3) 0.0348(13) Uani 1 1 d . U . . .
O11 O 0.0449(5) 0.3171(3) 0.1408(3) 0.0392(15) Uani 0.854(3) 1 d D U P B 1
C12 C 0.1415(8) 0.2901(4) 0.1979(4) 0.0284(17) Uani 0.854(3) 1 d D U P B 1
H12 H 0.1005 0.2909 0.2456 0.034 Uiso 0.854(3) 1 calc R . P B 1
C13 C 0.1786(8) 0.2163(4) 0.1716(4) 0.0248(17) Uani 0.854(3) 1 d D U P B 1
H13 H 0.1981 0.1746 0.1991 0.030 Uiso 0.854(3) 1 calc R . P B 1
C14 C 0.1776(9) 0.2227(4) 0.1028(4) 0.032(2) Uani 0.854(3) 1 d D U P B 1
H14 H 0.1973 0.1865 0.0696 0.039 Uiso 0.854(3) 1 calc R . P B 1
C15 C 0.1387(9) 0.2996(4) 0.0864(4) 0.0323(18) Uani 0.854(3) 1 d D U P B 1
H15 H 0.0979 0.3087 0.0369 0.039 Uiso 0.854(3) 1 calc R . P B 1
C16 C 0.2781(8) 0.3432(3) 0.1095(4) 0.0190(15) Uani 0.854(3) 1 d D U P B 1
H16 H 0.3660 0.3185 0.0933 0.023 Uiso 0.854(3) 1 calc R . P B 1
C17 C 0.2732(8) 0.3362(4) 0.1918(4) 0.0208(16) Uani 0.854(3) 1 d D U P B 1
H17 H 0.3616 0.3105 0.2117 0.025 Uiso 0.854(3) 1 calc R . P B 1
O11' O 0.448(3) 0.3267(17) 0.1347(17) 0.047(7) Uani 0.146(3) 1 d D U P B 2
C12' C 0.358(4) 0.2960(18) 0.1863(16) 0.040(6) Uani 0.146(3) 1 d D U P B 2
H12' H 0.4038 0.2929 0.2357 0.048 Uiso 0.146(3) 1 calc R . P B 2
C13' C 0.308(5) 0.2254(17) 0.154(2) 0.049(9) Uani 0.146(3) 1 d D U P B 2
H13' H 0.2645 0.1873 0.1779 0.058 Uiso 0.146(3) 1 calc R . P B 2
C14' C 0.335(6) 0.2266(18) 0.088(2) 0.054(9) Uani 0.146(3) 1 d D U P B 2
H14' H 0.3381 0.1879 0.0556 0.065 Uiso 0.146(3) 1 calc R . P B 2
C15' C 0.360(4) 0.3052(19) 0.0740(17) 0.044(6) Uani 0.146(3) 1 d D U P B 2
H15' H 0.3953 0.3179 0.0267 0.052 Uiso 0.146(3) 1 calc R . P B 2
C16' C 0.215(3) 0.3416(9) 0.0939(17) 0.0190(15) Uani 0.146(3) 1 d D U P B 2
H16' H 0.1213 0.3234 0.0712 0.023 Uiso 0.146(3) 1 calc R . P B 2
C17' C 0.232(4) 0.3461(15) 0.1770(16) 0.0208(16) Uani 0.146(3) 1 d D U P B 2
H17' H 0.1472 0.3198 0.1944 0.025 Uiso 0.146(3) 1 calc R . P B 2
C18 C 0.2634(8) 0.4166(4) 0.0754(4) 0.0290(16) Uani 1 1 d D U . . .
O18B O 0.1654(6) 0.4599(3) 0.0881(3) 0.0442(15) Uani 1 1 d . U . . .
O18A O 0.3541(7) 0.4291(4) 0.0304(4) 0.080(3) Uani 1 1 d . U . . .
H18A H 0.3365 0.4690 0.0116 0.120 Uiso 1 1 calc R . . . .
C19 C 0.2608(8) 0.4079(4) 0.2288(4) 0.0266(15) Uani 1 1 d D U . . .
O19B O 0.1618(5) 0.4198(3) 0.2687(3) 0.0321(12) Uani 1 1 d . U . . .
O19A O 0.3664(5) 0.4503(3) 0.2195(3) 0.0389(13) Uani 1 1 d . U . . .
H19A H 0.3488 0.4903 0.2370 0.058 Uiso 1 1 calc R . . . .
O21 O 0.5302(6) 0.8082(3) 0.3653(3) 0.0323(14) Uani 0.825(3) 1 d D U P A 1
C22 C 0.6233(9) 0.7815(4) 0.3127(4) 0.0305(18) Uani 0.825(3) 1 d D U P A 1
H22 H 0.5793 0.7822 0.2629 0.037 Uiso 0.825(3) 1 calc R . P A 1
C23 C 0.6625(9) 0.7075(4) 0.3413(4) 0.0305(19) Uani 0.825(3) 1 d D U P A 1
H23 H 0.6808 0.6657 0.3149 0.037 Uiso 0.825(3) 1 calc R . P A 1
C24 C 0.6651(9) 0.7146(4) 0.4101(4) 0.0294(18) Uani 0.825(3) 1 d D U P A 1
H24 H 0.6866 0.6783 0.4443 0.035 Uiso 0.825(3) 1 calc R . P A 1
C25 C 0.6278(9) 0.7908(4) 0.4252(4) 0.0267(17) Uani 0.825(3) 1 d D U P A 1
H25 H 0.5896 0.7998 0.4728 0.032 Uiso 0.825(3) 1 calc R . P A 1
C26 C 0.7630(12) 0.8354(4) 0.4084(5) 0.025(2) Uani 0.825(3) 1 d D U P A 1
H26 H 0.8523 0.8131 0.4316 0.030 Uiso 0.825(3) 1 calc R . P A 1
C27 C 0.7661(9) 0.8285(4) 0.3256(4) 0.0226(17) Uani 0.825(3) 1 d D U P A 1
H27 H 0.8528 0.8001 0.3135 0.027 Uiso 0.825(3) 1 calc R . P A 1
O21' O 0.974(3) 0.8238(16) 0.3530(17) 0.057(7) Uani 0.175(3) 1 d D U P A 2
C22' C 0.877(3) 0.7911(18) 0.2972(16) 0.047(6) Uani 0.175(3) 1 d D U P A 2
H22' H 0.9075 0.7951 0.2475 0.057 Uiso 0.175(3) 1 calc R . P A 2
C23' C 0.856(5) 0.7153(16) 0.326(2) 0.054(9) Uani 0.175(3) 1 d D U P A 2
H23' H 0.8404 0.6723 0.2997 0.065 Uiso 0.175(3) 1 calc R . P A 2
C24' C 0.866(5) 0.7248(17) 0.393(2) 0.061(9) Uani 0.175(3) 1 d D U P A 2
H24' H 0.8597 0.6884 0.4280 0.074 Uiso 0.175(3) 1 calc R . P A 2
C25' C 0.890(4) 0.8033(18) 0.4092(17) 0.049(6) Uani 0.175(3) 1 d D U P A 2
H25' H 0.9368 0.8134 0.4575 0.058 Uiso 0.175(3) 1 calc R . P A 2
C26' C 0.747(5) 0.8432(17) 0.392(2) 0.0226(17) Uani 0.175(3) 1 d D U P A 2
H26' H 0.6728 0.8133 0.4143 0.027 Uiso 0.175(3) 1 calc R . P A 2
C27' C 0.728(4) 0.8252(13) 0.3120(18) 0.0226(17) Uani 0.175(3) 1 d D U P A 2
H27' H 0.6380 0.7996 0.2945 0.027 Uiso 0.175(3) 1 calc R . P A 2
C28 C 0.7498(7) 0.9111(4) 0.4339(4) 0.0250(15) Uani 1 1 d D U . . .
O28B O 0.6534(6) 0.9292(3) 0.4721(3) 0.0473(16) Uani 1 1 d . U . . .
O28A O 0.8564(5) 0.9530(3) 0.4186(3) 0.0332(13) Uani 1 1 d . U . . .
H28A H 0.8479 0.9924 0.4390 0.050 Uiso 1 1 calc R . . . .
C29 C 0.7566(7) 0.8959(4) 0.2816(4) 0.0294(16) Uani 1 1 d D U . . .
O29B O 0.8506(5) 0.9089(3) 0.2400(3) 0.0352(13) Uani 1 1 d . U . . .
O29A O 0.6483(5) 0.9375(3) 0.2902(3) 0.0355(13) Uani 1 1 d . U . . .
H29A H 0.6628 0.9770 0.2710 0.053 Uiso 1 1 calc R . . . .
O31 O 0.4477(6) 0.6846(3) 0.8888(3) 0.0396(14) Uani 0.854(3) 1 d D U P B 1
C32 C 0.3537(9) 0.7101(4) 0.9396(4) 0.0354(19) Uani 0.854(3) 1 d D U P B 1
H32 H 0.3949 0.7102 0.9899 0.042 Uiso 0.854(3) 1 calc R . P B 1
C33 C 0.3073(10) 0.7818(4) 0.9099(4) 0.035(2) Uani 0.854(3) 1 d D U P B 1
H33 H 0.2828 0.8229 0.9359 0.042 Uiso 0.854(3) 1 calc R . P B 1
C34 C 0.3079(9) 0.7752(4) 0.8399(4) 0.0296(18) Uani 0.854(3) 1 d D U P B 1
H34 H 0.2845 0.8107 0.8051 0.036 Uiso 0.854(3) 1 calc R . P B 1
C35 C 0.3543(9) 0.6985(4) 0.8273(4) 0.0326(18) Uani 0.854(3) 1 d D U P B 1
H35 H 0.3988 0.6901 0.7811 0.039 Uiso 0.854(3) 1 calc R . P B 1
C36 C 0.2240(14) 0.6505(4) 0.8406(5) 0.0312(18) Uani 0.854(3) 1 d D U P B 1
H36 H 0.1348 0.6719 0.8163 0.037 Uiso 0.854(3) 1 calc R . P B 1
C37 C 0.2149(8) 0.6587(4) 0.9231(4) 0.0293(18) Uani 0.854(3) 1 d D U P B 1
H37 H 0.1233 0.6835 0.9342 0.035 Uiso 0.854(3) 1 calc R . P B 1
O31' O 0.034(3) 0.6880(17) 0.8958(18) 0.050(7) Uani 0.146(3) 1 d D U P B 2
C32' C 0.138(4) 0.7136(19) 0.9482(17) 0.041(6) Uani 0.146(3) 1 d D U P B 2
H32' H 0.1073 0.7123 0.9980 0.049 Uiso 0.146(3) 1 calc R . P B 2
C33' C 0.167(5) 0.7861(17) 0.9198(19) 0.040(9) Uani 0.146(3) 1 d D U P B 2
H33' H 0.1773 0.8298 0.9451 0.047 Uiso 0.146(3) 1 calc R . P B 2
C34' C 0.176(6) 0.7747(19) 0.8498(19) 0.050(10) Uani 0.146(3) 1 d D U P B 2
H34' H 0.2150 0.8059 0.8162 0.060 Uiso 0.146(3) 1 calc R . P B 2
C35' C 0.110(4) 0.701(2) 0.8357(17) 0.047(7) Uani 0.146(3) 1 d D U P B 2
H35' H 0.0533 0.6955 0.7892 0.056 Uiso 0.146(3) 1 calc R . P B 2
C36' C 0.237(7) 0.6474(15) 0.850(3) 0.0312(18) Uani 0.146(3) 1 d D U P B 2
H36' H 0.3193 0.6727 0.8289 0.037 Uiso 0.146(3) 1 calc R . P B 2
C37' C 0.268(4) 0.6617(13) 0.932(2) 0.0293(18) Uani 0.146(3) 1 d D U P B 2
H37' H 0.3667 0.6816 0.9447 0.035 Uiso 0.146(3) 1 calc R . P B 2
C38 C 0.2403(8) 0.5762(4) 0.8144(4) 0.0358(18) Uani 1 1 d D U . . .
O38B O 0.3422(6) 0.5585(3) 0.7793(3) 0.0472(15) Uani 1 1 d . U . . .
O38A O 0.1370(5) 0.5332(3) 0.8285(3) 0.0471(15) Uani 1 1 d . U . . .
H38A H 0.1544 0.4925 0.8125 0.071 Uiso 1 1 calc R . . . .
C39 C 0.2368(7) 0.5930(4) 0.9676(4) 0.0304(16) Uani 1 1 d D U . . .
O39B O 0.3371(6) 0.5487(3) 0.9566(3) 0.0557(18) Uani 1 1 d . U . . .
O39A O 0.1497(5) 0.5825(3) 1.0160(3) 0.0459(15) Uani 1 1 d . U . . .
H39A H 0.1664 0.5425 1.0348 0.069 Uiso 1 1 calc R . . . .
O41 O 0.2185(5) 0.9350(3) 0.5223(3) 0.0331(12) Uani 1 1 d . U . . .
C42 C 0.1167(8) 0.9603(4) 0.5697(4) 0.0259(16) Uani 1 1 d . U . . .
H42 H 0.0129 0.9588 0.5510 0.031 Uiso 1 1 calc R . . . .
C43 C 0.1761(7) 1.0348(4) 0.5876(4) 0.0243(16) Uani 1 1 d . U . . .
H43 H 0.1219 1.0757 0.5992 0.029 Uiso 1 1 calc R . . . .
C44 C 0.3161(8) 1.0304(4) 0.5836(4) 0.0296(17) Uani 1 1 d . U . . .
H44 H 0.3855 1.0676 0.5908 0.035 Uiso 1 1 calc R . . . .
C45 C 0.3446(8) 0.9530(4) 0.5649(4) 0.0297(17) Uani 1 1 d . U . . .
H45 H 0.4381 0.9442 0.5424 0.036 Uiso 1 1 calc R . . . .
C46 C 0.3236(7) 0.9089(4) 0.6344(4) 0.0227(15) Uani 1 1 d . U . . .
H46 H 0.3688 0.9349 0.6765 0.027 Uiso 1 1 calc R . . . .
C47 C 0.1547(7) 0.9125(4) 0.6351(4) 0.0200(14) Uani 1 1 d . U . . .
H47 H 0.1275 0.9376 0.6790 0.024 Uiso 1 1 calc R . . . .
C48 C 0.3902(7) 0.8360(4) 0.6299(4) 0.0229(15) Uani 1 1 d . U . . .
O48A O 0.3507(5) 0.7958(3) 0.5790(3) 0.0405(14) Uani 1 1 d . U . . .
H48A H 0.4021 0.7588 0.5805 0.061 Uiso 1 1 calc R . . . .
O48B O 0.4864(6) 0.8186(3) 0.6763(3) 0.0519(15) Uani 1 1 d . U . . .
C49 C 0.0790(7) 0.8422(4) 0.6297(4) 0.0251(16) Uani 1 1 d . U . . .
O49A O 0.1212(5) 0.7966(3) 0.6793(3) 0.0356(13) Uani 1 1 d . U . . .
H49A H 0.0812 0.7570 0.6707 0.053 Uiso 1 1 calc R . . . .
O49B O -0.0178(5) 0.8292(3) 0.5841(3) 0.0348(13) Uani 1 1 d . U . . .
O51 O 0.7753(5) 0.5600(3) 0.7274(2) 0.0293(11) Uani 1 1 d . U . . .
C52 C 0.8767(7) 0.5373(4) 0.6772(4) 0.0238(15) Uani 1 1 d . U . . .
H52 H 0.9812 0.5407 0.6944 0.029 Uiso 1 1 calc R . . . .
C53 C 0.8251(7) 0.4638(4) 0.6584(4) 0.0267(16) Uani 1 1 d . U . . .
H53 H 0.8828 0.4245 0.6459 0.032 Uiso 1 1 calc R . . . .
C54 C 0.6835(7) 0.4648(4) 0.6629(4) 0.0300(17) Uani 1 1 d . U . . .
H54 H 0.6177 0.4263 0.6541 0.036 Uiso 1 1 calc R . . . .
C55 C 0.6477(7) 0.5391(4) 0.6847(4) 0.0298(16) Uani 1 1 d . U . . .
H55 H 0.5541 0.5444 0.7080 0.036 Uiso 1 1 calc R . . . .
C56 C 0.6620(7) 0.5862(4) 0.6159(4) 0.0195(14) Uani 1 1 d . U . . .
H56 H 0.6188 0.5599 0.5736 0.023 Uiso 1 1 calc R . . . .
C57 C 0.8312(7) 0.5861(3) 0.6142(3) 0.0174(14) Uani 1 1 d . U . . .
H57 H 0.8586 0.5629 0.5693 0.021 Uiso 1 1 calc R . . . .
C58 C 0.5864(7) 0.6560(4) 0.6218(4) 0.0225(15) Uani 1 1 d . U . . .
O58A O 0.6242(5) 0.6950(3) 0.6748(3) 0.0389(14) Uani 1 1 d . U . . .
H58A H 0.5757 0.7329 0.6728 0.058 Uiso 1 1 calc R . . . .
O58B O 0.4868(6) 0.6719(3) 0.5783(3) 0.0548(17) Uani 1 1 d . U . . .
C59 C 0.9008(7) 0.6584(4) 0.6202(4) 0.0188(14) Uani 1 1 d . U . . .
O59A O 0.8525(6) 0.7044(3) 0.5724(3) 0.0369(13) Uani 1 1 d . U . . .
H59A H 0.8982 0.7429 0.5781 0.055 Uiso 1 1 calc R . . . .
O59B O 0.9970(5) 0.6721(3) 0.6673(3) 0.0346(13) Uani 1 1 d . U . . .
O61 O 0.7672(6) 0.4378(3) 0.9787(3) 0.0407(13) Uani 1 1 d . U . . .
C62 C 0.6458(8) 0.4597(4) 0.9359(4) 0.0348(18) Uani 1 1 d . U . . .
H62 H 0.5511 0.4547 0.9583 0.042 Uiso 1 1 calc R . . . .
C63 C 0.6841(8) 0.5362(4) 0.9155(4) 0.0320(17) Uani 1 1 d . U . . .
H63 H 0.6204 0.5754 0.9069 0.038 Uiso 1 1 calc R . . . .
C64 C 0.8260(7) 0.5346(4) 0.9126(4) 0.0281(16) Uani 1 1 d . U . . .
H64 H 0.8872 0.5731 0.9013 0.034 Uiso 1 1 calc R . . . .
C65 C 0.8723(8) 0.4588(4) 0.9308(4) 0.0293(16) Uani 1 1 d . U . . .
H65 H 0.9755 0.4535 0.9495 0.035 Uiso 1 1 calc R . . . .
C66 C 0.8277(7) 0.4114(4) 0.8651(4) 0.0254(15) Uani 1 1 d . U . . .
H66 H 0.8573 0.4356 0.8210 0.031 Uiso 1 1 calc R . . . .
C67 C 0.6591(7) 0.4139(4) 0.8668(4) 0.0284(16) Uani 1 1 d . U . . .
H67 H 0.6152 0.4397 0.8243 0.034 Uiso 1 1 calc R . . . .
C68 C 0.8974(8) 0.3392(4) 0.8708(4) 0.0321(17) Uani 1 1 d . U . . .
O68B O 0.9752(6) 0.3203(3) 0.9213(3) 0.0413(14) Uani 1 1 d . U . . .
O68A O 0.8723(6) 0.3004(3) 0.8145(3) 0.0505(16) Uani 1 1 d . U . . .
H68A H 0.9127 0.2606 0.8205 0.076 Uiso 1 1 calc R . . . .
C69 C 0.5861(8) 0.3432(4) 0.8753(4) 0.0320(17) Uani 1 1 d D U . . .
O69B O 0.6432(7) 0.2882(3) 0.9015(4) 0.047(2) Uani 0.840(9) 1 d D U P C 1
O69A O 0.4455(6) 0.3459(3) 0.8545(4) 0.044(2) Uani 0.840(9) 1 d D U P C 1
H69A H 0.4111 0.3044 0.8530 0.066 Uiso 0.840(9) 1 calc R . P C 1
O69C O 0.496(3) 0.322(2) 0.8211(12) 0.044 Uiso 0.160(9) 1 d DR U P C 2
H69C H 0.4898 0.2771 0.8215 0.066 Uiso 0.160(9) 1 calc R . P C 2
O69D O 0.613(4) 0.3041(18) 0.9278(12) 0.044 Uiso 0.160(9) 1 d DR U P C 2
O71 O 0.2102(5) 0.0638(3) 0.7698(2) 0.0320(12) Uani 1 1 d . U . . .
C72 C 0.1084(8) 0.0374(4) 0.8185(4) 0.0269(16) Uani 1 1 d . U . . .
H72 H 0.0040 0.0399 0.8008 0.032 Uiso 1 1 calc R . . . .
C73 C 0.1640(7) -0.0364(4) 0.8352(4) 0.0295(17) Uani 1 1 d . U . . .
H73 H 0.1087 -0.0771 0.8461 0.035 Uiso 1 1 calc R . . . .
C74 C 0.3081(8) -0.0325(4) 0.8313(5) 0.0354(19) Uani 1 1 d . U . . .
H74 H 0.3770 -0.0698 0.8390 0.042 Uiso 1 1 calc R . . . .
C75 C 0.3367(8) 0.0433(4) 0.8123(4) 0.0363(18) Uani 1 1 d . U . . .
H75 H 0.4304 0.0515 0.7898 0.044 Uiso 1 1 calc R . . . .
C76 C 0.3178(7) 0.0880(4) 0.8820(4) 0.0234(15) Uani 1 1 d . U . . .
H76 H 0.3642 0.0622 0.9239 0.028 Uiso 1 1 calc R . . . .
C77 C 0.1505(7) 0.0850(4) 0.8843(3) 0.0212(14) Uani 1 1 d . U . . .
H77 H 0.1250 0.0596 0.9284 0.025 Uiso 1 1 calc R . . . .
C78 C 0.3870(8) 0.1592(4) 0.8753(4) 0.0319(17) Uani 1 1 d D U . . .
O78B O 0.3275(7) 0.2121(4) 0.8486(4) 0.045(2) Uani 0.840(9) 1 d D U P C 1
O78A O 0.5267(6) 0.1570(3) 0.8948(4) 0.044(2) Uani 0.840(9) 1 d D U P C 1
H78A H 0.5639 0.1971 0.8885 0.066 Uiso 0.840(9) 1 calc R . P C 1
O78C O 0.470(3) 0.1794(18) 0.9314(12) 0.044 Uiso 0.160(9) 1 d DR U P C 2
H78C H 0.4965 0.2219 0.9262 0.066 Uiso 0.160(9) 1 calc R . P C 2
O78D O 0.366(4) 0.198(3) 0.8237(13) 0.044 Uiso 0.160(9) 1 d DR U P C 2
C79 C 0.0734(7) 0.1561(4) 0.8800(3) 0.0216(15) Uani 1 1 d . U . . .
O79B O -0.0113(6) 0.1731(3) 0.8305(3) 0.0409(13) Uani 1 1 d . U . . .
O79A O 0.0989(5) 0.1942(3) 0.9369(2) 0.0376(13) Uani 1 1 d . U . . .
H79A H 0.0597 0.2344 0.9311 0.056 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'
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
C2 O1 C5 96.4(5) . . ?
O1 C2 H2 114.9 . . ?
O1 C2 C3 102.8(5) . . ?
O1 C2 C7 99.5(6) . . ?
C3 C2 H2 114.9 . . ?
C3 C2 C7 108.1(6) . . ?
C7 C2 H2 114.9 . . ?
C2 C3 H3 127.3 . . ?
C4 C3 C2 105.3(6) . . ?
C4 C3 H3 127.3 . . ?
C3 C4 H4 127.4 . . ?
C3 C4 C5 105.1(6) . . ?
C5 C4 H4 127.4 . . ?
O1 C5 C4 102.8(6) . . ?
O1 C5 H5 115.2 . . ?
O1 C5 C6 102.7(6) . . ?
C4 C5 H5 115.2 . . ?
C4 C5 C6 103.9(6) . . ?
C6 C5 H5 115.2 . . ?
C5 C6 H6 110.0 . . ?
C7 C6 C5 96.3(7) . . ?
C7 C6 H6 110.0 . . ?
C8 C6 C5 112.4(7) . . ?
C8 C6 H6 110.0 . . ?
C8 C6 C7 117.4(8) . . ?
C2 C7 C6 103.6(7) . . ?
C2 C7 H7 108.0 . . ?
C6 C7 H7 108.0 . . ?
C9 C7 C2 113.6(7) . . ?
C9 C7 C6 115.2(8) . . ?
C9 C7 H7 108.0 . . ?
C2' O1' C5' 97.9(19) . . ?
O1' C2' H2' 114.3 . . ?
O1' C2' C3' 104(2) . . ?
O1' C2' C7' 97(2) . . ?
C3' C2' H2' 114.3 . . ?
C3' C2' C7' 111(3) . . ?
C7' C2' H2' 114.3 . . ?
C2' C3' H3' 126.9 . . ?
C4' C3' C2' 106(2) . . ?
C4' C3' H3' 126.9 . . ?
C3' C4' H4' 128.4 . . ?
C3' C4' C5' 103(2) . . ?
C5' C4' H4' 128.4 . . ?
O1' C5' C4' 105(2) . . ?
O1' C5' H5' 115.9 . . ?
O1' C5' C6' 100(2) . . ?
C4' C5' H5' 115.9 . . ?
C4' C5' C6' 102(2) . . ?
C6' C5' H5' 115.9 . . ?
C5' C6' H6' 114.1 . . ?
C7' C6' C5' 99(2) . . ?
C7' C6' H6' 114.1 . . ?
C8 C6' C5' 107(2) . . ?
C8 C6' H6' 114.1 . . ?
C8 C6' C7' 108(3) . . ?
C2' C7' C6' 99.6(18) . . ?
C2' C7' H7' 98.6 . . ?
C6' C7' H7' 98.6 . . ?
C9 C7' C2' 133(3) . . ?
C9 C7' C6' 120(3) . . ?
C9 C7' H7' 98.6 . . ?
O8A C8 C6 118.7(7) . . ?
O8A C8 C6' 114.1(17) . . ?
O8B C8 C6 119.1(7) . . ?
O8B C8 C6' 123.4(17) . . ?
O8B C8 O8A 122.2(7) . . ?
C8 O8A H8A 109.5 . . ?
O9A C9 C7 114.1(6) . . ?
O9A C9 C7' 105(2) . . ?
O9B C9 C7 123.1(7) . . ?
O9B C9 C7' 133(2) . . ?
O9B C9 O9A 122.8(6) . . ?
C9 O9A H9A 109.5 . . ?
C15 O11 C12 94.7(5) . . ?
O11 C12 H12 114.5 . . ?
O11 C12 C13 102.6(6) . . ?
O11 C12 C17 101.8(6) . . ?
C13 C12 H12 114.5 . . ?
C17 C12 H12 114.5 . . ?
C17 C12 C13 107.4(6) . . ?
C12 C13 H13 127.7 . . ?
C14 C13 C12 104.7(6) . . ?
C14 C13 H13 127.7 . . ?
C13 C14 H14 126.9 . . ?
C13 C14 C15 106.2(7) . . ?
C15 C14 H14 126.9 . . ?
O11 C15 C14 102.7(6) . . ?
O11 C15 H15 115.1 . . ?
O11 C15 C16 101.9(6) . . ?
C14 C15 H15 115.1 . . ?
C14 C15 C16 105.2(6) . . ?
C16 C15 H15 115.1 . . ?
C15 C16 H16 110.0 . . ?
C17 C16 C15 99.1(5) . . ?
C17 C16 H16 110.0 . . ?
C18 C16 C15 107.9(6) . . ?
C18 C16 H16 110.0 . . ?
C18 C16 C17 119.2(6) . . ?
C12 C17 C16 101.5(5) . . ?
C12 C17 H17 109.7 . . ?
C12 C17 C19 112.9(6) . . ?
C16 C17 H17 109.7 . . ?
C19 C17 C16 113.0(6) . . ?
C19 C17 H17 109.7 . . ?
C15' O11' C12' 96(2) . . ?
O11' C12' H12' 115.1 . . ?
O11' C12' C13' 105(2) . . ?
O11' C12' C17' 99(2) . . ?
C13' C12' H12' 115.1 . . ?
C17' C12' H12' 115.1 . . ?
C17' C12' C13' 107(3) . . ?
C12' C13' H13' 126.2 . . ?
C14' C13' C12' 108(2) . . ?
C14' C13' H13' 126.2 . . ?
C13' C14' H14' 128.5 . . ?
C13' C14' C15' 103(2) . . ?
C15' C14' H14' 128.5 . . ?
O11' C15' C14' 103(2) . . ?
O11' C15' H15' 116.5 . . ?
O11' C15' C16' 98(2) . . ?
C14' C15' H15' 116.5 . . ?
C14' C15' C16' 104(3) . . ?
C16' C15' H15' 116.5 . . ?
C15' C16' H16' 118.4 . . ?
C15' C16' C17' 103(2) . . ?
C17' C16' H16' 118.4 . . ?
C18 C16' C15' 94.6(19) . . ?
C18 C16' H16' 118.4 . . ?
C18 C16' C17' 100(2) . . ?
C12' C17' C16' 96.4(18) . . ?
C12' C17' H17' 105.7 . . ?
C12' C17' C19 108(2) . . ?
C16' C17' H17' 105.7 . . ?
C19 C17' C16' 133(3) . . ?
C19 C17' H17' 105.7 . . ?
O18B C18 C16 123.6(6) . . ?
O18B C18 C16' 109.3(13) . . ?
O18B C18 O18A 122.1(7) . . ?
O18A C18 C16 114.2(6) . . ?
O18A C18 C16' 123.1(14) . . ?
C18 O18A H18A 109.5 . . ?
O19B C19 C17 121.1(6) . . ?
O19B C19 C17' 114.9(16) . . ?
O19B C19 O19A 124.7(6) . . ?
O19A C19 C17 113.9(6) . . ?
O19A C19 C17' 119.0(16) . . ?
C19 O19A H19A 109.5 . . ?
C25 O21 C22 95.2(5) . . ?
O21 C22 H22 114.7 . . ?
O21 C22 C23 102.2(6) . . ?
O21 C22 C27 103.1(6) . . ?
C23 C22 H22 114.7 . . ?
C23 C22 C27 106.0(6) . . ?
C27 C22 H22 114.7 . . ?
C22 C23 H23 127.8 . . ?
C24 C23 C22 104.4(7) . . ?
C24 C23 H23 127.8 . . ?
C23 C24 H24 126.4 . . ?
C23 C24 C25 107.2(7) . . ?
C25 C24 H24 126.4 . . ?
O21 C25 C24 101.9(6) . . ?
O21 C25 H25 115.4 . . ?
O21 C25 C26 100.8(6) . . ?
C24 C25 H25 115.4 . . ?
C24 C25 C26 106.1(6) . . ?
C26 C25 H25 115.4 . . ?
C25 C26 H26 109.6 . . ?
C25 C26 C27 103.1(7) . . ?
C27 C26 H26 109.6 . . ?
C28 C26 C25 111.1(7) . . ?
C28 C26 H26 109.6 . . ?
C28 C26 C27 113.8(7) . . ?
C22 C27 H27 109.7 . . ?
C26 C27 C22 97.5(7) . . ?
C26 C27 H27 109.7 . . ?
C29 C27 C22 111.2(6) . . ?
C29 C27 C26 118.2(7) . . ?
C29 C27 H27 109.7 . . ?
C25' O21' C22' 95.0(19) . . ?
O21' C22' H22' 116.4 . . ?
O21' C22' C23' 103(2) . . ?
O21' C22' C27' 102(2) . . ?
C23' C22' H22' 116.4 . . ?
C23' C22' C27' 101(2) . . ?
C27' C22' H22' 116.4 . . ?
C22' C23' H23' 128.8 . . ?
C24' C23' C22' 102(2) . . ?
C24' C23' H23' 128.8 . . ?
C23' C24' H24' 125.3 . . ?
C23' C24' C25' 109(2) . . ?
C25' C24' H24' 125.4 . . ?
O21' C25' C24' 101(2) . . ?
O21' C25' H25' 114.3 . . ?
O21' C25' C26' 103(2) . . ?
C24' C25' H25' 114.3 . . ?
C24' C25' C26' 109(3) . . ?
C26' C25' H25' 114.3 . . ?
C25' C26' H26' 104.3 . . ?
C25' C26' C27' 98(2) . . ?
C27' C26' H26' 104.3 . . ?
C28 C26' C25' 109(3) . . ?
C28 C26' H26' 104.3 . . ?
C28 C26' C27' 134(3) . . ?
C22' C27' H27' 117.9 . . ?
C26' C27' C22' 103(2) . . ?
C26' C27' H27' 117.9 . . ?
C29 C27' C22' 97(2) . . ?
C29 C27' C26' 100(3) . . ?
C29 C27' H27' 117.9 . . ?
O28B C28 C26 121.6(7) . . ?
O28B C28 C26' 123.8(19) . . ?
O28B C28 O28A 123.3(7) . . ?
O28A C28 C26 114.7(7) . . ?
O28A C28 C26' 112.4(19) . . ?
C28 O28A H28A 109.5 . . ?
O29B C29 C27 119.9(7) . . ?
O29B C29 C27' 125.3(15) . . ?
O29B C29 O29A 123.0(7) . . ?
O29A C29 C27 117.1(7) . . ?
O29A C29 C27' 109.7(14) . . ?
C29 O29A H29A 109.5 . . ?
C32 O31 C35 97.1(5) . . ?
O31 C32 H32 115.5 . . ?
O31 C32 C33 102.8(6) . . ?
O31 C32 C37 100.5(6) . . ?
C33 C32 H32 115.5 . . ?
C33 C32 C37 105.0(6) . . ?
C37 C32 H32 115.5 . . ?
C32 C33 H33 127.3 . . ?
C34 C33 C32 105.5(7) . . ?
C34 C33 H33 127.3 . . ?
C33 C34 H34 127.4 . . ?
C33 C34 C35 105.2(6) . . ?
C35 C34 H34 127.4 . . ?
O31 C35 C34 101.9(6) . . ?
O31 C35 H35 114.8 . . ?
O31 C35 C36 101.5(6) . . ?
C34 C35 H35 114.8 . . ?
C34 C35 C36 107.3(6) . . ?
C36 C35 H35 114.8 . . ?
C35 C36 H36 108.7 . . ?
C35 C36 C37 101.4(7) . . ?
C37 C36 H36 108.7 . . ?
C38 C36 C35 113.4(8) . . ?
C38 C36 H36 108.7 . . ?
C38 C36 C37 115.6(8) . . ?
C32 C37 H37 110.6 . . ?
C36 C37 C32 98.9(7) . . ?
C36 C37 H37 110.6 . . ?
C39 C37 C32 107.9(6) . . ?
C39 C37 C36 117.5(7) . . ?
C39 C37 H37 110.6 . . ?
C35' O31' C32' 99(2) . . ?
O31' C32' H32' 115.4 . . ?
O31' C32' C33' 101(2) . . ?
O31' C32' C37' 98(2) . . ?
C33' C32' H32' 115.4 . . ?
C33' C32' C37' 109(2) . . ?
C37' C32' H32' 115.4 . . ?
C32' C33' H33' 128.3 . . ?
C34' C33' C32' 103(2) . . ?
C34' C33' H33' 128.3 . . ?
C33' C34' H34' 127.3 . . ?
C33' C34' C35' 105(2) . . ?
C35' C34' H34' 127.3 . . ?
O31' C35' C34' 104(2) . . ?
O31' C35' H35' 115.4 . . ?
O31' C35' C36' 99(3) . . ?
C34' C35' H35' 115.4 . . ?
C34' C35' C36' 106(3) . . ?
C36' C35' H35' 115.4 . . ?
C35' C36' H36' 102.1 . . ?
C35' C36' C37' 98(2) . . ?
C37' C36' H36' 102.1 . . ?
C38 C36' C35' 123(4) . . ?
C38 C36' H36' 102.1 . . ?
C38 C36' C37' 125(4) . . ?
C32' C37' H37' 114.2 . . ?
C36' C37' C32' 102(2) . . ?
C36' C37' H37' 114.2 . . ?
C39 C37' C32' 106(2) . . ?
C39 C37' C36' 106(3) . . ?
C39 C37' H37' 114.2 . . ?
O38B C38 C36 121.9(8) . . ?
O38B C38 C36' 121(3) . . ?
O38B C38 O38A 122.8(7) . . ?
O38A C38 C36 115.2(8) . . ?
O38A C38 C36' 115(3) . . ?
C38 O38A H38A 109.5 . . ?
O39B C39 C37 121.3(6) . . ?
O39B C39 C37' 109.0(15) . . ?
O39B C39 O39A 121.2(7) . . ?
O39A C39 C37 117.5(6) . . ?
O39A C39 C37' 127.6(16) . . ?
C39 O39A H39A 109.5 . . ?
C45 O41 C42 96.6(5) . . ?
O41 C42 H42 115.2 . . ?
O41 C42 C43 101.7(5) . . ?
O41 C42 C47 100.6(5) . . ?
C43 C42 H42 115.2 . . ?
C43 C42 C47 107.1(5) . . ?
C47 C42 H42 115.2 . . ?
C42 C43 H43 127.1 . . ?
C44 C43 C42 105.8(6) . . ?
C44 C43 H43 127.1 . . ?
C43 C44 H44 127.5 . . ?
C43 C44 C45 105.0(6) . . ?
C45 C44 H44 127.5 . . ?
O41 C45 C44 102.3(6) . . ?
O41 C45 H45 115.0 . . ?
O41 C45 C46 102.0(5) . . ?
C44 C45 H45 115.0 . . ?
C44 C45 C46 106.0(6) . . ?
C46 C45 H45 115.0 . . ?
C45 C46 H46 109.7 . . ?
C47 C46 C45 99.2(5) . . ?
C47 C46 H46 109.7 . . ?
C48 C46 C45 111.0(6) . . ?
C48 C46 H46 109.7 . . ?
C48 C46 C47 116.9(5) . . ?
C42 C47 C46 101.2(5) . . ?
C42 C47 H47 109.4 . . ?
C46 C47 H47 109.4 . . ?
C49 C47 C42 112.1(6) . . ?
C49 C47 C46 115.1(5) . . ?
C49 C47 H47 109.4 . . ?
O48A C48 C46 119.3(6) . . ?
O48B C48 C46 118.2(6) . . ?
O48B C48 O48A 122.5(7) . . ?
C48 O48A H48A 109.5 . . ?
O49A C49 C47 114.4(6) . . ?
O49B C49 C47 122.8(7) . . ?
O49B C49 O49A 122.8(7) . . ?
C49 O49A H49A 109.5 . . ?
C55 O51 C52 95.4(5) . . ?
O51 C52 H52 115.0 . . ?
O51 C52 C53 102.6(6) . . ?
O51 C52 C57 100.1(5) . . ?
C53 C52 H52 115.0 . . ?
C53 C52 C57 107.5(6) . . ?
C57 C52 H52 115.0 . . ?
C52 C53 H53 127.0 . . ?
C54 C53 C52 106.0(6) . . ?
C54 C53 H53 127.0 . . ?
C53 C54 H54 127.2 . . ?
C53 C54 C55 105.5(6) . . ?
C55 C54 H54 127.2 . . ?
O51 C55 C54 102.7(5) . . ?
O51 C55 H55 115.2 . . ?
O51 C55 C56 101.4(5) . . ?
C54 C55 H55 115.2 . . ?
C54 C55 C56 105.3(6) . . ?
C56 C55 H55 115.2 . . ?
C55 C56 H56 109.2 . . ?
C57 C56 C55 98.8(5) . . ?
C57 C56 H56 109.2 . . ?
C58 C56 C55 111.4(5) . . ?
C58 C56 H56 109.2 . . ?
C58 C56 C57 118.4(5) . . ?
C52 C57 C56 102.0(5) . . ?
C52 C57 H57 109.0 . . ?
C56 C57 H57 109.0 . . ?
C59 C57 C52 112.7(6) . . ?
C59 C57 C56 114.8(5) . . ?
C59 C57 H57 109.0 . . ?
O58A C58 C56 117.2(6) . . ?
O58B C58 C56 119.8(6) . . ?
O58B C58 O58A 122.8(7) . . ?
C58 O58A H58A 109.5 . . ?
O59A C59 C57 114.8(6) . . ?
O59B C59 C57 121.5(6) . . ?
O59B C59 O59A 123.6(7) . . ?
C59 O59A H59A 109.5 . . ?
C62 O61 C65 96.0(6) . . ?
O61 C62 H62 114.6 . . ?
O61 C62 C63 103.4(6) . . ?
O61 C62 C67 102.4(6) . . ?
C63 C62 H62 114.6 . . ?
C63 C62 C67 105.7(6) . . ?
C67 C62 H62 114.6 . . ?
C62 C63 H63 128.2 . . ?
C64 C63 C62 103.7(6) . . ?
C64 C63 H63 128.2 . . ?
C63 C64 H64 126.9 . . ?
C63 C64 C65 106.1(6) . . ?
C65 C64 H64 126.9 . . ?
O61 C65 C64 102.1(6) . . ?
O61 C65 H65 114.9 . . ?
O61 C65 C66 101.1(6) . . ?
C64 C65 H65 114.9 . . ?
C64 C65 C66 107.4(6) . . ?
C66 C65 H65 114.9 . . ?
C65 C66 H66 109.3 . . ?
C65 C66 C67 100.3(5) . . ?
C67 C66 H66 109.3 . . ?
C68 C66 C65 111.5(6) . . ?
C68 C66 H66 109.3 . . ?
C68 C66 C67 116.7(6) . . ?
C62 C67 H67 110.6 . . ?
C66 C67 C62 99.5(6) . . ?
C66 C67 H67 110.6 . . ?
C69 C67 C62 109.6(6) . . ?
C69 C67 C66 115.5(6) . . ?
C69 C67 H67 110.6 . . ?
O68B C68 C66 123.5(7) . . ?
O68B C68 O68A 123.2(7) . . ?
O68A C68 C66 113.2(7) . . ?
C68 O68A H68A 109.5 . . ?
O69B C69 C67 126.3(7) . . ?
O69B C69 O69A 121.9(7) . . ?
O69A C69 C67 111.7(7) . . ?
O69C C69 C67 116.4(16) . . ?
O69D C69 C67 122.5(18) . . ?
O69D C69 O69C 121.0(17) . . ?
C69 O69A H69A 109.5 . . ?
C69 O69C H69C 109.5 . . ?
C75 O71 C72 95.2(5) . . ?
O71 C72 H72 115.0 . . ?
O71 C72 C73 102.8(6) . . ?
O71 C72 C77 99.8(5) . . ?
C73 C72 H72 115.0 . . ?
C73 C72 C77 107.3(6) . . ?
C77 C72 H72 115.0 . . ?
C72 C73 H73 127.3 . . ?
C74 C73 C72 105.4(6) . . ?
C74 C73 H73 127.3 . . ?
C73 C74 H74 127.6 . . ?
C73 C74 C75 104.8(7) . . ?
C75 C74 H74 127.6 . . ?
O71 C75 C74 103.9(6) . . ?
O71 C75 H75 114.8 . . ?
O71 C75 C76 101.3(6) . . ?
C74 C75 H75 114.8 . . ?
C74 C75 C76 105.9(6) . . ?
C76 C75 H75 114.8 . . ?
C75 C76 H76 109.7 . . ?
C77 C76 C75 99.7(5) . . ?
C77 C76 H76 109.7 . . ?
C78 C76 C75 109.4(6) . . ?
C78 C76 H76 109.7 . . ?
C78 C76 C77 117.9(6) . . ?
C72 C77 H77 109.2 . . ?
C76 C77 C72 101.3(5) . . ?
C76 C77 H77 109.2 . . ?
C79 C77 C72 111.8(5) . . ?
C79 C77 C76 115.7(5) . . ?
C79 C77 H77 109.2 . . ?
O78B C78 C76 125.3(7) . . ?
O78B C78 O78A 123.0(7) . . ?
O78A C78 C76 111.4(7) . . ?
O78C C78 C76 114.7(16) . . ?
O78D C78 C76 123(2) . . ?
O78D C78 O78C 122(2) . . ?
C78 O78A H78A 109.5 . . ?
C78 O78C H78C 109.5 . . ?
O79B C79 C77 123.3(6) . . ?
O79B C79 O79A 124.1(7) . . ?
O79A C79 C77 112.4(6) . . ?
C79 O79A H79A 109.5 . . ?
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
O1 C2 1.412(8) . ?
O1 C5 1.427(9) . ?
C2 H2 1.0000 . ?
C2 C3 1.516(9) . ?
C2 C7 1.521(13) . ?
C3 H3 0.9500 . ?
C3 C4 1.321(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.515(9) . ?
C5 H5 1.0000 . ?
C5 C6 1.605(12) . ?
C6 H6 1.0000 . ?
C6 C7 1.571(10) . ?
C6 C8 1.495(9) . ?
C7 H7 1.0000 . ?
C7 C9 1.480(9) . ?
O1' C2' 1.38(2) . ?
O1' C5' 1.41(2) . ?
C2' H2' 1.0000 . ?
C2' C3' 1.52(3) . ?
C2' C7' 1.53(3) . ?
C3' H3' 0.9500 . ?
C3' C4' 1.34(3) . ?
C4' H4' 0.9500 . ?
C4' C5' 1.51(3) . ?
C5' H5' 1.0000 . ?
C5' C6' 1.60(3) . ?
C6' H6' 1.0000 . ?
C6' C7' 1.58(3) . ?
C6' C8 1.487(13) . ?
C7' H7' 1.0000 . ?
C7' C9 1.490(13) . ?
C8 O8A 1.291(8) . ?
C8 O8B 1.242(8) . ?
O8A H8A 0.8400 . ?
C9 O9A 1.321(8) . ?
C9 O9B 1.232(8) . ?
O9A H9A 0.8400 . ?
O11 C12 1.444(9) . ?
O11 C15 1.424(9) . ?
C12 H12 1.0000 . ?
C12 C13 1.518(9) . ?
C12 C17 1.503(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.303(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.514(10) . ?
C15 H15 1.0000 . ?
C15 C16 1.562(10) . ?
C16 H16 1.0000 . ?
C16 C17 1.562(9) . ?
C16 C18 1.523(8) . ?
C17 H17 1.0000 . ?
C17 C19 1.525(8) . ?
O11' C12' 1.44(3) . ?
O11' C15' 1.42(3) . ?
C12' H12' 1.0000 . ?
C12' C13' 1.52(3) . ?
C12' C17' 1.50(3) . ?
C13' H13' 0.9500 . ?
C13' C14' 1.29(3) . ?
C14' H14' 0.9500 . ?
C14' C15' 1.52(3) . ?
C15' H15' 1.0000 . ?
C15' C16' 1.57(3) . ?
C16' H16' 1.0000 . ?
C16' C17' 1.57(3) . ?
C16' C18 1.524(14) . ?
C17' H17' 1.0000 . ?
C17' C19 1.530(13) . ?
C18 O18B 1.250(8) . ?
C18 O18A 1.253(8) . ?
O18A H18A 0.8400 . ?
C19 O19B 1.242(8) . ?
C19 O19A 1.278(8) . ?
O19A H19A 0.8400 . ?
O21 C22 1.445(9) . ?
O21 C25 1.437(9) . ?
C22 H22 1.0000 . ?
C22 C23 1.525(10) . ?
C22 C27 1.591(11) . ?
C23 H23 0.9500 . ?
C23 C24 1.305(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.504(10) . ?
C25 H25 1.0000 . ?
C25 C26 1.553(13) . ?
C26 H26 1.0000 . ?
C26 C27 1.570(11) . ?
C26 C28 1.508(10) . ?
C27 H27 1.0000 . ?
C27 C29 1.512(10) . ?
O21' C22' 1.47(3) . ?
O21' C25' 1.40(3) . ?
C22' H22' 1.0000 . ?
C22' C23' 1.54(3) . ?
C22' C27' 1.56(3) . ?
C23' H23' 0.9500 . ?
C23' C24' 1.29(3) . ?
C24' H24' 0.9500 . ?
C24' C25' 1.52(3) . ?
C25' H25' 1.0000 . ?
C25' C26' 1.53(3) . ?
C26' H26' 1.0000 . ?
C26' C27' 1.55(3) . ?
C26' C28 1.50(2) . ?
C27' H27' 1.0000 . ?
C27' C29 1.48(2) . ?
C28 O28B 1.230(8) . ?
C28 O28A 1.306(8) . ?
O28A H28A 0.8400 . ?
C29 O29B 1.232(8) . ?
C29 O29A 1.289(8) . ?
O29A H29A 0.8400 . ?
O31 C32 1.418(9) . ?
O31 C35 1.424(9) . ?
C32 H32 1.0000 . ?
C32 C33 1.509(10) . ?
C32 C37 1.617(11) . ?
C33 H33 0.9500 . ?
C33 C34 1.328(10) . ?
C34 H34 0.9500 . ?
C34 C35 1.525(10) . ?
C35 H35 1.0000 . ?
C35 C36 1.536(14) . ?
C36 H36 1.0000 . ?
C36 C37 1.574(10) . ?
C36 C38 1.490(9) . ?
C37 H37 1.0000 . ?
C37 C39 1.498(9) . ?
O31' C32' 1.42(3) . ?
O31' C35' 1.40(3) . ?
C32' H32' 1.0000 . ?
C32' C33' 1.49(3) . ?
C32' C37' 1.59(3) . ?
C33' H33' 0.9500 . ?
C33' C34' 1.35(3) . ?
C34' H34' 0.9500 . ?
C34' C35' 1.53(3) . ?
C35' H35' 1.0000 . ?
C35' C36' 1.55(3) . ?
C36' H36' 1.0000 . ?
C36' C37' 1.58(3) . ?
C36' C38 1.495(14) . ?
C37' H37' 1.0000 . ?
C37' C39 1.493(14) . ?
C38 O38B 1.232(8) . ?
C38 O38A 1.291(8) . ?
O38A H38A 0.8400 . ?
C39 O39B 1.271(8) . ?
C39 O39A 1.271(8) . ?
O39A H39A 0.8400 . ?
O41 C42 1.421(8) . ?
O41 C45 1.412(9) . ?
C42 H42 1.0000 . ?
C42 C43 1.530(10) . ?
C42 C47 1.548(9) . ?
C43 H43 0.9500 . ?
C43 C44 1.303(9) . ?
C44 H44 0.9500 . ?
C44 C45 1.523(11) . ?
C45 H45 1.0000 . ?
C45 C46 1.575(10) . ?
C46 H46 1.0000 . ?
C46 C47 1.562(10) . ?
C46 C48 1.504(10) . ?
C47 H47 1.0000 . ?
C47 C49 1.493(10) . ?
C48 O48A 1.256(8) . ?
C48 O48B 1.249(8) . ?
O48A H48A 0.8400 . ?
C49 O49A 1.310(8) . ?
C49 O49B 1.224(8) . ?
O49A H49A 0.8400 . ?
O51 C52 1.439(8) . ?
O51 C55 1.438(8) . ?
C52 H52 1.0000 . ?
C52 C53 1.493(10) . ?
C52 C57 1.537(9) . ?
C53 H53 0.9500 . ?
C53 C54 1.316(10) . ?
C54 H54 0.9500 . ?
C54 C55 1.498(11) . ?
C55 H55 1.0000 . ?
C55 C56 1.583(10) . ?
C56 H56 1.0000 . ?
C56 C57 1.565(9) . ?
C56 C58 1.492(9) . ?
C57 H57 1.0000 . ?
C57 C59 1.503(9) . ?
C58 O58A 1.270(8) . ?
C58 O58B 1.229(8) . ?
O58A H58A 0.8400 . ?
C59 O59A 1.306(8) . ?
C59 O59B 1.242(8) . ?
O59A H59A 0.8400 . ?
O61 C62 1.400(9) . ?
O61 C65 1.425(9) . ?
C62 H62 1.0000 . ?
C62 C63 1.533(11) . ?
C62 C67 1.573(10) . ?
C63 H63 0.9500 . ?
C63 C64 1.315(10) . ?
C64 H64 0.9500 . ?
C64 C65 1.519(10) . ?
C65 H65 1.0000 . ?
C65 C66 1.559(10) . ?
C66 H66 1.0000 . ?
C66 C67 1.560(10) . ?
C66 C68 1.500(10) . ?
C67 H67 1.0000 . ?
C67 C69 1.503(11) . ?
C68 O68B 1.208(9) . ?
C68 O68A 1.298(9) . ?
O68A H68A 0.8400 . ?
C69 O69B 1.247(9) . ?
C69 O69A 1.332(8) . ?
C69 O69C 1.337(15) . ?
C69 O69D 1.245(16) . ?
O69A H69A 0.8400 . ?
O69C H69C 0.8400 . ?
O71 C72 1.446(8) . ?
O71 C75 1.426(9) . ?
C72 H72 1.0000 . ?
C72 C73 1.502(10) . ?
C72 C77 1.559(9) . ?
C73 H73 0.9500 . ?
C73 C74 1.339(10) . ?
C74 H74 0.9500 . ?
C74 C75 1.496(11) . ?
C75 H75 1.0000 . ?
C75 C76 1.580(10) . ?
C76 H76 1.0000 . ?
C76 C77 1.548(10) . ?
C76 C78 1.491(10) . ?
C77 H77 1.0000 . ?
C77 C79 1.512(10) . ?
C78 O78B 1.226(10) . ?
C78 O78A 1.318(8) . ?
C78 O78C 1.324(15) . ?
C78 O78D 1.22(3) . ?
O78A H78A 0.8400 . ?
O78C H78C 0.8400 . ?
C79 O79B 1.220(8) . ?
C79 O79A 1.300(8) . ?
O79A H79A 0.8400 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O8A H8A O19B 0.84 1.84 2.678(7) 173.1 .
O9A H9A O28B 0.84 1.78 2.616(8) 174.5 2_646
O18A H18A O39B 0.84 1.82 2.642(8) 164.9 1_554
O19A H19A O8B 0.84 1.77 2.593(7) 165.7 .
O28A H28A O9B 0.84 1.83 2.665(7) 176.4 2_656
O29A H29A O38B 0.84 1.80 2.626(8) 168.3 2_656
O38A H38A O29B 0.84 1.86 2.673(8) 164.1 2_646
O39A H39A O18B 0.84 1.85 2.673(8) 166.3 1_556
O48A H48A O58B 0.84 1.81 2.643(8) 170.7 .
O49A H49A O59B 0.84 1.77 2.605(7) 171.0 1_455
O58A H58A O48B 0.84 1.81 2.647(7) 173.3 .
O59A H59A O49B 0.84 1.80 2.634(7) 174.1 1_655
O68A H68A O79B 0.84 1.79 2.630(8) 176.2 1_655
O69A H69A O78B 0.84 1.90 2.737(9) 178.2 .
O69C H69C O78D 0.84 1.88 2.63(6) 146.4 .
O78A H78A O69B 0.84 1.87 2.687(9) 164.2 .
O78C H78C O69D 0.84 1.88 2.69(5) 160.8 .
O79A H79A O68B 0.84 1.80 2.636(8) 178.5 1_455
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C2 C3 C4 -31.9(7) . . . . ?
O1 C2 C7 C6 42.0(7) . . . . ?
O1 C2 C7 C9 -83.8(8) . . . . ?
O1 C5 C6 C7 -30.7(7) . . . . ?
O1 C5 C6 C8 92.5(8) . . . . ?
C2 O1 C5 C4 -48.8(6) . . . . ?
C2 O1 C5 C6 59.0(6) . . . . ?
C2 C3 C4 C5 0.4(8) . . . . ?
C2 C7 C9 O9A 176.4(7) . . . . ?
C2 C7 C9 O9B -6.4(12) . . . . ?
C3 C2 C7 C6 -65.0(8) . . . . ?
C3 C2 C7 C9 169.3(7) . . . . ?
C3 C4 C5 O1 30.8(8) . . . . ?
C3 C4 C5 C6 -76.0(8) . . . . ?
C4 C5 C6 C7 76.1(7) . . . . ?
C4 C5 C6 C8 -160.7(8) . . . . ?
C5 O1 C2 C3 49.0(6) . . . . ?
C5 O1 C2 C7 -62.3(6) . . . . ?
C5 C6 C7 C2 -6.4(8) . . . . ?
C5 C6 C7 C9 118.4(8) . . . . ?
C5 C6 C8 O8A -53.4(10) . . . . ?
C5 C6 C8 O8B 126.9(8) . . . . ?
C6 C7 C9 O9A 57.0(11) . . . . ?
C6 C7 C9 O9B -125.8(9) . . . . ?
C7 C2 C3 C4 72.7(8) . . . . ?
C7 C6 C8 O8A 57.0(11) . . . . ?
C7 C6 C8 O8B -122.7(10) . . . . ?
O1' C2' C3' C4' 30(4) . . . . ?
O1' C2' C7' C6' -48(3) . . . . ?
O1' C2' C7' C9 102(5) . . . . ?
O1' C5' C6' C7' 26(3) . . . . ?
O1' C5' C6' C8 -86(3) . . . . ?
C2' O1' C5' C4' 46(3) . . . . ?
C2' O1' C5' C6' -59(2) . . . . ?
C2' C3' C4' C5' -1(4) . . . . ?
C2' C7' C9 O9A -66(5) . . . . ?
C2' C7' C9 O9B 111(5) . . . . ?
C3' C2' C7' C6' 60(3) . . . . ?
C3' C2' C7' C9 -151(4) . . . . ?
C3' C4' C5' O1' -28(4) . . . . ?
C3' C4' C5' C6' 75(3) . . . . ?
C4' C5' C6' C7' -82(3) . . . . ?
C4' C5' C6' C8 166(3) . . . . ?
C5' O1' C2' C3' -45(3) . . . . ?
C5' O1' C2' C7' 68(2) . . . . ?
C5' C6' C7' C2' 12(3) . . . . ?
C5' C6' C7' C9 -143(4) . . . . ?
C5' C6' C8 O8A -176.5(17) . . . . ?
C5' C6' C8 O8B -4(3) . . . . ?
C6' C7' C9 O9A 78(4) . . . . ?
C6' C7' C9 O9B -105(4) . . . . ?
C7' C2' C3' C4' -74(4) . . . . ?
C7' C6' C8 O8A 78(3) . . . . ?
C7' C6' C8 O8B -109(3) . . . . ?
C8 C6 C7 C2 -125.7(8) . . . . ?
C8 C6 C7 C9 -1.0(13) . . . . ?
C8 C6' C7' C2' 123(3) . . . . ?
C8 C6' C7' C9 -32(5) . . . . ?
O11 C12 C13 C14 32.7(8) . . . . ?
O11 C12 C17 C16 -38.1(6) . . . . ?
O11 C12 C17 C19 83.1(7) . . . . ?
O11 C15 C16 C17 35.3(6) . . . . ?
O11 C15 C16 C18 -89.5(6) . . . . ?
C12 O11 C15 C14 49.5(6) . . . . ?
C12 O11 C15 C16 -59.3(6) . . . . ?
C12 C13 C14 C15 -0.6(8) . . . . ?
C12 C17 C19 O19B 10.9(9) . . . . ?
C12 C17 C19 O19A -174.7(6) . . . . ?
C13 C12 C17 C16 69.3(7) . . . . ?
C13 C12 C17 C19 -169.5(6) . . . . ?
C13 C14 C15 O11 -32.2(8) . . . . ?
C13 C14 C15 C16 74.1(8) . . . . ?
C14 C15 C16 C17 -71.5(7) . . . . ?
C14 C15 C16 C18 163.7(6) . . . . ?
C15 O11 C12 C13 -50.1(6) . . . . ?
C15 O11 C12 C17 61.1(6) . . . . ?
C15 C16 C17 C12 1.9(6) . . . . ?
C15 C16 C17 C19 -119.2(6) . . . . ?
C15 C16 C18 O18B 62.3(9) . . . . ?
C15 C16 C18 O18A -114.3(8) . . . . ?
C16 C17 C19 O19B 125.3(7) . . . . ?
C16 C17 C19 O19A -60.2(8) . . . . ?
C17 C12 C13 C14 -74.1(8) . . . . ?
C17 C16 C18 O18B -49.4(10) . . . . ?
C17 C16 C18 O18A 134.0(8) . . . . ?
O11' C12' C13' C14' -15(4) . . . . ?
O11' C12' C17' C16' 49(2) . . . . ?
O11' C12' C17' C19 -90(3) . . . . ?
O11' C15' C16' C17' -26(3) . . . . ?
O11' C15' C16' C18 75(2) . . . . ?
C12' O11' C15' C14' -50(3) . . . . ?
C12' O11' C15' C16' 57(2) . . . . ?
C12' C13' C14' C15' -16(5) . . . . ?
C12' C17' C19 O19B -126(2) . . . . ?
C12' C17' C19 O19A 67(3) . . . . ?
C13' C12' C17' C16' -59(3) . . . . ?
C13' C12' C17' C19 162(3) . . . . ?
C13' C14' C15' O11' 44(4) . . . . ?
C13' C14' C15' C16' -58(4) . . . . ?
C14' C15' C16' C17' 80(3) . . . . ?
C14' C15' C16' C18 -179(2) . . . . ?
C15' O11' C12' C13' 40(3) . . . . ?
C15' O11' C12' C17' -70(2) . . . . ?
C15' C16' C17' C12' -14(3) . . . . ?
C15' C16' C17' C19 107(3) . . . . ?
C15' C16' C18 O18B -178.6(15) . . . . ?
C15' C16' C18 O18A 27(2) . . . . ?
C16' C17' C19 O19B 117(3) . . . . ?
C16' C17' C19 O19A -51(4) . . . . ?
C17' C12' C13' C14' 89(4) . . . . ?
C17' C16' C18 O18B -74.2(19) . . . . ?
C17' C16' C18 O18A 131.5(17) . . . . ?
C18 C16 C17 C12 118.3(7) . . . . ?
C18 C16 C17 C19 -2.8(9) . . . . ?
C18 C16' C17' C12' -111(2) . . . . ?
C18 C16' C17' C19 10(4) . . . . ?
O21 C22 C23 C24 -32.5(8) . . . . ?
O21 C22 C27 C26 34.9(7) . . . . ?
O21 C22 C27 C29 -89.3(7) . . . . ?
O21 C25 C26 C27 -37.8(7) . . . . ?
O21 C25 C26 C28 84.4(7) . . . . ?
C22 O21 C25 C24 -49.5(7) . . . . ?
C22 O21 C25 C26 59.7(6) . . . . ?
C22 C23 C24 C25 0.3(9) . . . . ?
C22 C27 C29 O29B -123.3(8) . . . . ?
C22 C27 C29 O29A 57.1(9) . . . . ?
C23 C22 C27 C26 -72.1(7) . . . . ?
C23 C22 C27 C29 163.7(7) . . . . ?
C23 C24 C25 O21 32.1(8) . . . . ?
C23 C24 C25 C26 -73.0(8) . . . . ?
C24 C25 C26 C27 68.1(8) . . . . ?
C24 C25 C26 C28 -169.7(7) . . . . ?
C25 O21 C22 C23 49.9(6) . . . . ?
C25 O21 C22 C27 -59.9(6) . . . . ?
C25 C26 C27 C22 1.7(7) . . . . ?
C25 C26 C27 C29 120.7(7) . . . . ?
C25 C26 C28 O28B 10.0(11) . . . . ?
C25 C26 C28 O28A -176.8(6) . . . . ?
C26 C27 C29 O29B 125.2(8) . . . . ?
C26 C27 C29 O29A -54.4(10) . . . . ?
C27 C22 C23 C24 75.2(8) . . . . ?
C27 C26 C28 O28B 125.8(8) . . . . ?
C27 C26 C28 O28A -61.1(10) . . . . ?
O21' C22' C23' C24' 31(4) . . . . ?
O21' C22' C27' C26' -26(3) . . . . ?
O21' C22' C27' C29 76(2) . . . . ?
O21' C25' C26' C27' 46(3) . . . . ?
O21' C25' C26' C28 -96(3) . . . . ?
C22' O21' C25' C24' 49(3) . . . . ?
C22' O21' C25' C26' -63(2) . . . . ?
C22' C23' C24' C25' 1(4) . . . . ?
C22' C27' C29 O29B 19(2) . . . . ?
C22' C27' C29 O29A -177.0(14) . . . . ?
C23' C22' C27' C26' 80(3) . . . . ?
C23' C22' C27' C29 -178(2) . . . . ?
C23' C24' C25' O21' -34(4) . . . . ?
C23' C24' C25' C26' 74(4) . . . . ?
C24' C25' C26' C27' -61(3) . . . . ?
C24' C25' C26' C28 157(3) . . . . ?
C25' O21' C22' C23' -50(3) . . . . ?
C25' O21' C22' C27' 54(2) . . . . ?
C25' C26' C27' C22' -10(3) . . . . ?
C25' C26' C27' C29 -109(3) . . . . ?
C25' C26' C28 O28B -128(2) . . . . ?
C25' C26' C28 O28A 60(3) . . . . ?
C26' C27' C29 O29B 123(2) . . . . ?
C26' C27' C29 O29A -73(2) . . . . ?
C27' C22' C23' C24' -74(3) . . . . ?
C27' C26' C28 O28B 110(4) . . . . ?
C27' C26' C28 O28A -62(4) . . . . ?
C28 C26 C27 C22 -118.7(8) . . . . ?
C28 C26 C27 C29 0.3(12) . . . . ?
C28 C26' C27' C22' 116(4) . . . . ?
C28 C26' C27' C29 17(5) . . . . ?
O31 C32 C33 C34 30.9(8) . . . . ?
O31 C32 C37 C36 -34.0(7) . . . . ?
O31 C32 C37 C39 88.8(7) . . . . ?
O31 C35 C36 C37 37.7(7) . . . . ?
O31 C35 C36 C38 -86.8(9) . . . . ?
C32 O31 C35 C34 48.8(7) . . . . ?
C32 O31 C35 C36 -61.9(6) . . . . ?
C32 C33 C34 C35 0.4(9) . . . . ?
C32 C37 C39 O39B -67.3(9) . . . . ?
C32 C37 C39 O39A 114.0(8) . . . . ?
C33 C32 C37 C36 72.4(7) . . . . ?
C33 C32 C37 C39 -164.8(6) . . . . ?
C33 C34 C35 O31 -31.3(8) . . . . ?
C33 C34 C35 C36 74.9(9) . . . . ?
C34 C35 C36 C37 -68.8(8) . . . . ?
C34 C35 C36 C38 166.6(8) . . . . ?
C35 O31 C32 C33 -49.0(7) . . . . ?
C35 O31 C32 C37 59.2(6) . . . . ?
C35 C36 C37 C32 -2.1(7) . . . . ?
C35 C36 C37 C39 -117.7(7) . . . . ?
C35 C36 C38 O38B -7.1(13) . . . . ?
C35 C36 C38 O38A 176.0(7) . . . . ?
C36 C37 C39 O39B 43.3(12) . . . . ?
C36 C37 C39 O39A -135.4(8) . . . . ?
C37 C32 C33 C34 -73.8(8) . . . . ?
C37 C36 C38 O38B -123.6(10) . . . . ?
C37 C36 C38 O38A 59.5(12) . . . . ?
O31' C32' C33' C34' -43(4) . . . . ?
O31' C32' C37' C36' 30(3) . . . . ?
O31' C32' C37' C39 -81(3) . . . . ?
O31' C35' C36' C37' -42(3) . . . . ?
O31' C35' C36' C38 100(4) . . . . ?
C32' O31' C35' C34' -42(3) . . . . ?
C32' O31' C35' C36' 66(3) . . . . ?
C32' C33' C34' C35' 15(4) . . . . ?
C32' C37' C39 O39B 180.0(19) . . . . ?
C32' C37' C39 O39A -17(3) . . . . ?
C33' C32' C37' C36' -75(3) . . . . ?
C33' C32' C37' C39 175(3) . . . . ?
C33' C34' C35' O31' 17(4) . . . . ?
C33' C34' C35' C36' -87(4) . . . . ?
C34' C35' C36' C37' 65(3) . . . . ?
C34' C35' C36' C38 -153(4) . . . . ?
C35' O31' C32' C33' 52(3) . . . . ?
C35' O31' C32' C37' -59(2) . . . . ?
C35' C36' C37' C32' 7(3) . . . . ?
C35' C36' C37' C39 117(3) . . . . ?
C35' C36' C38 O38B 123(4) . . . . ?
C35' C36' C38 O38A -63(5) . . . . ?
C36' C37' C39 O39B 73(3) . . . . ?
C36' C37' C39 O39A -124(3) . . . . ?
C37' C32' C33' C34' 60(4) . . . . ?
C37' C36' C38 O38B -104(5) . . . . ?
C37' C36' C38 O38A 70(5) . . . . ?
C38 C36 C37 C32 121.0(9) . . . . ?
C38 C36 C37 C39 5.4(13) . . . . ?
C38 C36' C37' C32' -134(5) . . . . ?
C38 C36' C37' C39 -24(5) . . . . ?
O41 C42 C43 C44 -30.4(7) . . . . ?
O41 C42 C47 C46 38.3(6) . . . . ?
O41 C42 C47 C49 -84.9(7) . . . . ?
O41 C45 C46 C47 -33.5(6) . . . . ?
O41 C45 C46 C48 90.0(6) . . . . ?
C42 O41 C45 C44 -50.2(6) . . . . ?
C42 O41 C45 C46 59.4(6) . . . . ?
C42 C43 C44 C45 -1.2(8) . . . . ?
C42 C47 C49 O49A 171.9(6) . . . . ?
C42 C47 C49 O49B -10.3(9) . . . . ?
C43 C42 C47 C46 -67.5(6) . . . . ?
C43 C42 C47 C49 169.3(6) . . . . ?
C43 C44 C45 O41 32.9(7) . . . . ?
C43 C44 C45 C46 -73.5(7) . . . . ?
C44 C45 C46 C47 73.1(6) . . . . ?
C44 C45 C46 C48 -163.3(6) . . . . ?
C45 O41 C42 C43 49.0(6) . . . . ?
C45 O41 C42 C47 -61.1(6) . . . . ?
C45 C46 C47 C42 -2.9(6) . . . . ?
C45 C46 C47 C49 118.2(7) . . . . ?
C45 C46 C48 O48A -56.4(8) . . . . ?
C45 C46 C48 O48B 121.7(7) . . . . ?
C46 C47 C49 O49A 57.0(8) . . . . ?
C46 C47 C49 O49B -125.2(7) . . . . ?
C47 C42 C43 C44 74.6(7) . . . . ?
C47 C46 C48 O48A 56.4(9) . . . . ?
C47 C46 C48 O48B -125.5(7) . . . . ?
C48 C46 C47 C42 -122.2(7) . . . . ?
C48 C46 C47 C49 -1.1(9) . . . . ?
O51 C52 C53 C54 31.7(7) . . . . ?
O51 C52 C57 C56 -39.4(6) . . . . ?
O51 C52 C57 C59 84.2(6) . . . . ?
O51 C55 C56 C57 34.2(6) . . . . ?
O51 C55 C56 C58 -91.1(6) . . . . ?
C52 O51 C55 C54 48.6(6) . . . . ?
C52 O51 C55 C56 -60.2(6) . . . . ?
C52 C53 C54 C55 -0.2(8) . . . . ?
C52 C57 C59 O59A -172.3(5) . . . . ?
C52 C57 C59 O59B 7.9(9) . . . . ?
C53 C52 C57 C56 67.4(6) . . . . ?
C53 C52 C57 C59 -169.0(5) . . . . ?
C53 C54 C55 O51 -31.5(8) . . . . ?
C53 C54 C55 C56 74.3(7) . . . . ?
C54 C55 C56 C57 -72.5(6) . . . . ?
C54 C55 C56 C58 162.2(6) . . . . ?
C55 O51 C52 C53 -48.6(6) . . . . ?
C55 O51 C52 C57 62.0(6) . . . . ?
C55 C56 C57 C52 3.1(6) . . . . ?
C55 C56 C57 C59 -119.2(6) . . . . ?
C55 C56 C58 O58A 56.3(8) . . . . ?
C55 C56 C58 O58B -119.9(7) . . . . ?
C56 C57 C59 O59A -56.1(8) . . . . ?
C56 C57 C59 O59B 124.1(7) . . . . ?
C57 C52 C53 C54 -73.3(7) . . . . ?
C57 C56 C58 O58A -57.2(9) . . . . ?
C57 C56 C58 O58B 126.6(7) . . . . ?
C58 C56 C57 C52 123.3(6) . . . . ?
C58 C56 C57 C59 1.1(9) . . . . ?
O61 C62 C63 C64 32.3(8) . . . . ?
O61 C62 C67 C66 -34.4(7) . . . . ?
O61 C62 C67 C69 87.2(7) . . . . ?
O61 C65 C66 C67 38.0(6) . . . . ?
O61 C65 C66 C68 -86.3(7) . . . . ?
C62 O61 C65 C64 49.6(6) . . . . ?
C62 O61 C65 C66 -61.1(6) . . . . ?
C62 C63 C64 C65 0.1(8) . . . . ?
C62 C67 C69 O69B -88.4(10) . . . . ?
C62 C67 C69 O69A 88.2(8) . . . . ?
C62 C67 C69 O69C 133(2) . . . . ?
C62 C67 C69 O69D -51(2) . . . . ?
C63 C62 C67 C66 73.6(7) . . . . ?
C63 C62 C67 C69 -164.9(6) . . . . ?
C63 C64 C65 O61 -31.6(7) . . . . ?
C63 C64 C65 C66 74.2(8) . . . . ?
C64 C65 C66 C67 -68.5(6) . . . . ?
C64 C65 C66 C68 167.2(6) . . . . ?
C65 O61 C62 C63 -50.1(6) . . . . ?
C65 O61 C62 C67 59.6(6) . . . . ?
C65 C66 C67 C62 -2.5(6) . . . . ?
C65 C66 C67 C69 -119.7(7) . . . . ?
C65 C66 C68 O68B 1.8(10) . . . . ?
C65 C66 C68 O68A -174.7(6) . . . . ?
C66 C67 C69 O69B 23.0(12) . . . . ?
C66 C67 C69 O69A -160.4(7) . . . . ?
C66 C67 C69 O69C -116(2) . . . . ?
C66 C67 C69 O69D 60(2) . . . . ?
C67 C62 C63 C64 -75.0(7) . . . . ?
C67 C66 C68 O68B -112.6(8) . . . . ?
C67 C66 C68 O68A 70.9(9) . . . . ?
C68 C66 C67 C62 118.1(7) . . . . ?
C68 C66 C67 C69 0.9(10) . . . . ?
O71 C72 C73 C74 31.4(7) . . . . ?
O71 C72 C77 C76 -38.7(6) . . . . ?
O71 C72 C77 C79 85.1(6) . . . . ?
O71 C75 C76 C77 35.3(6) . . . . ?
O71 C75 C76 C78 -89.1(7) . . . . ?
C72 O71 C75 C74 49.0(6) . . . . ?
C72 O71 C75 C76 -60.7(6) . . . . ?
C72 C73 C74 C75 -0.1(8) . . . . ?
C72 C77 C79 O79B 0.1(9) . . . . ?
C72 C77 C79 O79A 175.1(6) . . . . ?
C73 C72 C77 C76 68.2(6) . . . . ?
C73 C72 C77 C79 -168.0(6) . . . . ?
C73 C74 C75 O71 -31.9(8) . . . . ?
C73 C74 C75 C76 74.4(8) . . . . ?
C74 C75 C76 C77 -72.9(7) . . . . ?
C74 C75 C76 C78 162.8(6) . . . . ?
C75 O71 C72 C73 -48.5(6) . . . . ?
C75 O71 C72 C77 61.9(6) . . . . ?
C75 C76 C77 C72 2.3(6) . . . . ?
C75 C76 C77 C79 -118.7(6) . . . . ?
C75 C76 C78 O78B 87.4(10) . . . . ?
C75 C76 C78 O78A -85.8(8) . . . . ?
C75 C76 C78 O78C -133.5(18) . . . . ?
C75 C76 C78 O78D 49(2) . . . . ?
C76 C77 C79 O79B 115.4(7) . . . . ?
C76 C77 C79 O79A -69.6(8) . . . . ?
C77 C72 C73 C74 -73.3(8) . . . . ?
C77 C76 C78 O78B -25.5(11) . . . . ?
C77 C76 C78 O78A 161.3(6) . . . . ?
C77 C76 C78 O78C 113.6(18) . . . . ?
C77 C76 C78 O78D -64(2) . . . . ?
C78 C76 C77 C72 120.6(7) . . . . ?
C78 C76 C77 C79 -0.5(9) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168306206
