#------------------------------------------------------------------------------
#$Date: 2022-06-07 10:07:50 +0300 (Tue, 07 Jun 2022) $
#$Revision: 275856 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/23/1562348.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_1562348
loop_
_publ_author_name
'Sadorn, Karoon'
'Saepua, Siriporn'
'Boonyuen, Nattawut'
'Choowong, Wilunda'
'Rachtawee, Pranee'
'Pittayakhajonwut, Pattama'
_publ_section_title
;
 Bioactive Dimeric Tetrahydroxanthones with 2,2'- and 4,4'-Axial Linkages
 from the Entomopathogenic Fungus Aschersonia confluens.
;
_journal_issue                   4
_journal_name_full               'Journal of natural products'
_journal_page_first              1149
_journal_page_last               1162
_journal_paper_doi               10.1021/acs.jnatprod.0c01212
_journal_volume                  84
_journal_year                    2021
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C32 H34 O10, 3/2(C H4 O)'
_chemical_formula_sum            'C33.5 H40 O11.5'
_chemical_formula_weight         626.65
_chemical_name_systematic        NATPP0097
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-10-12
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_cell_angle_alpha                118.386(7)
_cell_angle_beta                 92.327(9)
_cell_angle_gamma                114.237(8)
_cell_formula_units_Z            2
_cell_length_a                   11.938(3)
_cell_length_b                   12.782(3)
_cell_length_c                   12.925(3)
_cell_measurement_reflns_used    9054
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      68.25
_cell_measurement_theta_min      4.25
_cell_volume                     1512.3(7)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'PHOTON 100 CMOS DETECTOR'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            'PHOTON 100 CMOS'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'κ-Geometry Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    '0.6 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            42489
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.233
_diffrn_reflns_theta_min         4.067
_diffrn_source                   'X-ray tube'
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_target            Cu
_diffrn_source_type              'Micro focus tube'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.864
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0686 before and 0.0524 after correction.
The Ratio of minimum to maximum transmission is 0.8747.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_description       block
_exptl_crystal_F_000             666
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details
;
 Flack x determined using 4983 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     837
_refine_ls_number_reflns         10697
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0925P)²+0.6860P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1312
_refine_ls_wR_factor_ref         0.1323
_reflns_Friedel_coverage         0.950
_reflns_Friedel_fraction_full    0.945
_reflns_Friedel_fraction_max     0.940
_reflns_number_gt                10493
_reflns_number_total             10697
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            np0c01212_si_003.cif
_cod_data_source_block           natpp0097
_cod_depositor_comments
;

2022-05-30
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C67 H80 O23'
_cod_original_formula_weight         1253.31
_cod_original_formula_moiety         '2(C32 H34 O10), 3(C H4 O)'
_cod_original_formula_units_Z            1
_cod_original_cell_volume        1512.3(6)
_cod_database_code               1562348
_shelx_shelxl_version_number     2018/3
_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   0.958
_shelx_estimated_absorpt_t_min   0.958
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C5(H5), C5'(H5'), C6(H6A), C6'(H6'), C21(H21), C22(H22), C37(H37), C38(H38)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C7'(H7'A,H7'B), C23(H23A,H23B), C36(H36A,H36B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C2'(H2'), C8(H8), C8'(H8'), C10(H10), C16(H16A), C24(H24), C35(H35)
2.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C11'(H11D,H11E,H11F), C12(H12A,H12B,H12C), C12'(H12D,
 H12E,H12F), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C28(H28A,H28B,H28C),
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C43(H43A,H43B,H43C), C44(H44A,H44B,
 H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,
 H48B,H48C)
2.e Idealised tetrahedral OH refined as rotating group:
 O1(H1), O4(H4), O6(H6), O9(H9), O11(H11), O14(H14), O16(H16), O18(H18),
 O21(H21A), O22(H22A), O23(H23)
;
_olex2_submission_original_sample_id NATPP0097
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, 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 0.4461(3) 0.0019(3) 0.3644(3) 0.0275(6) Uani 1 1 d . . . . .
H1 H 0.526507 0.050140 0.390164 0.041 Uiso 1 1 calc R U . . .
O2 O 0.6638(3) 0.2183(3) 0.4430(3) 0.0305(6) Uani 1 1 d . . . . .
O3 O 0.8674(3) 0.7531(3) 0.4140(3) 0.0360(7) Uani 1 1 d . . . . .
O4 O 0.6554(3) 0.5275(3) 0.2119(2) 0.0272(6) Uani 1 1 d . . . . .
H4 H 0.642487 0.592729 0.227900 0.041 Uiso 1 1 calc R U . . .
O5 O 0.4932(2) 0.3298(2) 0.2610(2) 0.0199(5) Uani 1 1 d . . . . .
O6 O 0.1087(3) 0.4289(3) 0.0747(3) 0.0292(6) Uani 1 1 d . . . . .
H6 H 0.072542 0.463035 0.124948 0.044 Uiso 1 1 calc R U . . .
O7 O 0.0261(2) 0.4870(3) 0.2697(3) 0.0275(6) Uani 1 1 d . . . . .
O8 O 0.0229(2) 0.3556(3) 0.6907(2) 0.0249(5) Uani 1 1 d . . . . .
O9 O 0.0141(2) 0.1440(2) 0.4668(2) 0.0232(5) Uani 1 1 d . . . . .
H9 H 0.054742 0.147934 0.524253 0.035 Uiso 1 1 calc R U . . .
O10 O 0.1329(2) 0.2426(2) 0.3182(2) 0.0185(5) Uani 1 1 d . . . . .
C1 C 0.3957(4) 0.0475(4) 0.3099(3) 0.0218(7) Uani 1 1 d . . . . .
C1' C 0.1461(3) 0.3589(4) 0.1051(3) 0.0220(7) Uani 1 1 d . . . . .
C2 C 0.2657(4) -0.0229(4) 0.2522(3) 0.0226(7) Uani 1 1 d . . . . .
H2 H 0.212882 -0.105840 0.246681 0.027 Uiso 1 1 calc R U . . .
C2' C 0.2197(3) 0.3060(4) 0.0400(3) 0.0221(7) Uani 1 1 d . . . . .
H2' H 0.239642 0.318125 -0.025304 0.027 Uiso 1 1 calc R U . . .
C3 C 0.2104(3) 0.0267(3) 0.2014(3) 0.0208(7) Uani 1 1 d . . . . .
C3' C 0.2642(3) 0.2358(3) 0.0692(3) 0.0199(7) Uani 1 1 d . . . . .
C4 C 0.2883(3) 0.1474(3) 0.2054(3) 0.0173(6) Uani 1 1 d . . . . .
C4' C 0.2345(3) 0.2130(3) 0.1631(3) 0.0173(6) Uani 1 1 d . . . . .
C4'A C 0.1587(3) 0.2638(3) 0.2263(3) 0.0174(6) Uani 1 1 d . . . . .
C4A C 0.4209(3) 0.2144(3) 0.2600(3) 0.0176(6) Uani 1 1 d . . . . .
C5 C 0.6829(3) 0.5302(4) 0.3208(3) 0.0232(7) Uani 1 1 d . . . . .
H5 H 0.634947 0.569243 0.374834 0.028 Uiso 1 1 calc R U . . .
C5' C 0.0597(3) 0.2775(3) 0.4915(3) 0.0194(7) Uani 1 1 d . . . . .
H5' H 0.154872 0.329670 0.530136 0.023 Uiso 1 1 calc R U . . .
C6 C 0.8269(4) 0.6207(4) 0.3927(4) 0.0300(8) Uani 1 1 d . . . . .
H6A H 0.876869 0.580522 0.343036 0.036 Uiso 1 1 calc R U . . .
C6' C 0.0007(3) 0.3534(4) 0.5803(3) 0.0213(7) Uani 1 1 d . . . . .
H6' H -0.093813 0.307322 0.541196 0.026 Uiso 1 1 calc R U . . .
C7 C 0.8482(4) 0.6307(4) 0.5139(4) 0.0344(9) Uani 1 1 d . . . . .
H7A H 0.941382 0.673382 0.551962 0.041 Uiso 1 1 calc R U . . .
H7B H 0.816352 0.689722 0.570368 0.041 Uiso 1 1 calc R U . . .
C7' C 0.0641(3) 0.5010(4) 0.6140(4) 0.0251(7) Uani 1 1 d . . . . .
H7'A H 0.016328 0.545757 0.660396 0.030 Uiso 1 1 calc R U . . .
H7'B H 0.153359 0.551644 0.667372 0.030 Uiso 1 1 calc R U . . .
C8 C 0.7801(4) 0.4930(4) 0.4968(4) 0.0310(8) Uani 1 1 d . . . . .
H8 H 0.807538 0.482941 0.559904 0.037 Uiso 1 1 calc R U . . .
C8' C 0.0649(3) 0.5051(4) 0.5007(4) 0.0235(7) Uani 1 1 d . . . . .
H8' H 0.075421 0.585472 0.506068 0.028 Uiso 1 1 calc R U . . .
C8'A C 0.0516(3) 0.4022(4) 0.3922(3) 0.0206(7) Uani 1 1 d . . . . .
C8A C 0.6831(3) 0.3840(4) 0.3980(4) 0.0251(7) Uani 1 1 d . . . . .
C9 C 0.6118(3) 0.2518(4) 0.3883(3) 0.0237(7) Uani 1 1 d . . . . .
C9' C 0.0595(3) 0.4141(3) 0.2848(3) 0.0219(7) Uani 1 1 d . . . . .
C9'A C 0.1160(3) 0.3410(3) 0.2018(3) 0.0195(7) Uani 1 1 d . . . . .
C9A C 0.4769(3) 0.1680(4) 0.3151(3) 0.0216(7) Uani 1 1 d . . . . .
C10' C 0.0336(3) 0.2683(3) 0.3702(3) 0.0187(6) Uani 1 1 d . . . . .
C10A C 0.6330(3) 0.3848(4) 0.2893(3) 0.0216(7) Uani 1 1 d . . . . .
C11 C 0.0669(4) -0.0539(4) 0.1427(4) 0.0331(9) Uani 1 1 d . . . . .
H11A H 0.023448 -0.042126 0.206883 0.050 Uiso 1 1 calc R U . . .
H11B H 0.040758 -0.150642 0.088051 0.050 Uiso 1 1 calc R U . . .
H11C H 0.043250 -0.021300 0.094971 0.050 Uiso 1 1 calc R U . . .
C11' C 0.3489(4) 0.1881(4) -0.0016(3) 0.0244(7) Uani 1 1 d . . . . .
H11D H 0.432875 0.266876 0.023296 0.037 Uiso 1 1 calc R U . . .
H11E H 0.308532 0.140573 -0.089932 0.037 Uiso 1 1 calc R U . . .
H11F H 0.360112 0.125760 0.015941 0.037 Uiso 1 1 calc R U . . .
C12 C 0.6649(4) 0.2981(4) 0.1772(4) 0.0274(8) Uani 1 1 d . . . . .
H12A H 0.623284 0.203902 0.156553 0.041 Uiso 1 1 calc R U . . .
H12B H 0.758153 0.334716 0.195943 0.041 Uiso 1 1 calc R U . . .
H12C H 0.633569 0.300101 0.107236 0.041 Uiso 1 1 calc R U . . .
C12' C -0.0996(3) 0.1507(4) 0.2807(3) 0.0230(7) Uani 1 1 d . . . . .
H12D H -0.110565 0.148768 0.204155 0.035 Uiso 1 1 calc R U . . .
H12E H -0.166221 0.164066 0.318107 0.035 Uiso 1 1 calc R U . . .
H12F H -0.106865 0.064132 0.262739 0.035 Uiso 1 1 calc R U . . .
C13 C 0.9777(4) 0.8049(4) 0.3796(4) 0.0342(9) Uani 1 1 d . . . . .
H13A H 0.962659 0.741608 0.292032 0.051 Uiso 1 1 calc R U . . .
H13B H 1.050959 0.815374 0.428446 0.051 Uiso 1 1 calc R U . . .
H13C H 0.996223 0.893724 0.394203 0.051 Uiso 1 1 calc R U . . .
C14 C -0.0877(4) 0.2634(4) 0.7007(4) 0.0319(8) Uani 1 1 d . . . . .
H14A H -0.115703 0.169832 0.632951 0.048 Uiso 1 1 calc R U . . .
H14B H -0.157009 0.284876 0.696774 0.048 Uiso 1 1 calc R U . . .
H14C H -0.066305 0.271908 0.779362 0.048 Uiso 1 1 calc R U . . .
O11 O 0.1934(3) 0.8644(3) 0.8038(4) 0.0534(10) Uani 1 1 d . . . . .
H11 H 0.169483 0.846465 0.732574 0.080 Uiso 1 1 calc R U . . .
O12 O 0.2170(3) 0.8330(3) 0.5933(3) 0.0428(8) Uani 1 1 d . . . . .
O13 O 0.6128(2) 0.7459(2) 0.2815(2) 0.0256(5) Uani 1 1 d . . . . .
O14 O 0.7311(2) 0.8819(3) 0.5368(2) 0.0238(5) Uani 1 1 d . . . . .
H14 H 0.765063 0.841691 0.488505 0.036 Uiso 1 1 calc R U . . .
O15 O 0.5535(2) 0.8281(2) 0.6681(2) 0.0229(5) Uani 1 1 d . . . . .
O16 O 0.2559(3) 0.4314(3) 0.8336(3) 0.0293(6) Uani 1 1 d . . . . .
H16 H 0.182712 0.405536 0.793291 0.044 Uiso 1 1 calc R U . . .
O17 O 0.4915(2) 0.5972(2) 0.8114(2) 0.0228(5) Uani 1 1 d . . . . .
O18 O 0.9343(3) 0.7153(4) 0.8303(3) 0.0476(8) Uani 1 1 d . . . . .
H18 H 0.901859 0.630179 0.792866 0.071 Uiso 1 1 calc R U . . .
O19 O 0.7611(3) 0.4703(4) 0.7527(3) 0.0407(7) Uani 1 1 d . . . . .
O20 O 0.1476(3) 0.1532(3) 0.6554(3) 0.0337(6) Uani 1 1 d . . . . .
C10 C 0.3504(5) 0.8673(4) 0.9232(5) 0.0462(13) Uani 1 1 d . . . . .
H10 H 0.306311 0.879041 0.983995 0.055 Uiso 1 1 calc R U . . .
C15 C 0.8392(4) 0.7488(5) 0.8428(4) 0.0359(9) Uani 1 1 d . . . . .
C16 C 0.8653(4) 0.8773(5) 0.8743(4) 0.0385(10) Uani 1 1 d . . . . .
H16A H 0.950799 0.943724 0.891641 0.046 Uiso 1 1 calc R U . . .
C17 C 0.7670(4) 0.9112(4) 0.8811(4) 0.0342(9) Uani 1 1 d . . . . .
C18 C 0.6396(4) 0.8158(4) 0.8584(3) 0.0269(8) Uani 1 1 d . . . . .
C19 C 0.6147(3) 0.6863(4) 0.8317(3) 0.0236(7) Uani 1 1 d . . . . .
C20 C 0.4672(3) 0.4771(4) 0.8154(3) 0.0224(7) Uani 1 1 d . . . . .
C21 C 0.3219(3) 0.3810(4) 0.7517(3) 0.0226(7) Uani 1 1 d . . . . .
H21 H 0.298978 0.382274 0.677125 0.027 Uiso 1 1 calc R U . . .
C22 C 0.2833(4) 0.2345(4) 0.7112(4) 0.0261(8) Uani 1 1 d . . . . .
H22 H 0.306291 0.231942 0.784908 0.031 Uiso 1 1 calc R U . . .
C23 C 0.3512(4) 0.1791(4) 0.6199(4) 0.0322(8) Uani 1 1 d . . . . .
H23A H 0.342491 0.094700 0.611385 0.039 Uiso 1 1 calc R U . . .
H23B H 0.309526 0.155432 0.538429 0.039 Uiso 1 1 calc R U . . .
C24 C 0.4916(4) 0.2806(4) 0.6598(4) 0.0321(8) Uani 1 1 d . . . . .
H24 H 0.547212 0.248180 0.622928 0.039 Uiso 1 1 calc R U . . .
C25 C 0.5424(4) 0.4136(4) 0.7442(4) 0.0264(8) Uani 1 1 d . . . . .
C26 C 0.6804(4) 0.5096(4) 0.7739(4) 0.0293(8) Uani 1 1 d . . . . .
C27 C 0.7128(4) 0.6501(4) 0.8217(3) 0.0292(8) Uani 1 1 d . . . . .
C28 C 0.8008(5) 1.0531(5) 0.9145(5) 0.0456(12) Uani 1 1 d . . . . .
H28A H 0.796312 1.055447 0.839773 0.068 Uiso 1 1 calc R U . . .
H28B H 0.888133 1.117863 0.971062 0.068 Uiso 1 1 calc R U . . .
H28C H 0.739965 1.078231 0.954327 0.068 Uiso 1 1 calc R U . . .
C29 C 0.5056(4) 0.5213(4) 0.9495(3) 0.0272(8) Uani 1 1 d . . . . .
H29A H 0.597040 0.589332 0.987806 0.041 Uiso 1 1 calc R U . . .
H29B H 0.489982 0.441927 0.953375 0.041 Uiso 1 1 calc R U . . .
H29C H 0.454470 0.560946 0.993352 0.041 Uiso 1 1 calc R U . . .
C30 C 0.0795(4) 0.0652(5) 0.6933(4) 0.0402(10) Uani 1 1 d . . . . .
H30A H -0.012514 0.017554 0.651408 0.060 Uiso 1 1 calc R U . . .
H30B H 0.094592 0.118185 0.782478 0.060 Uiso 1 1 calc R U . . .
H30C H 0.109051 -0.001524 0.672461 0.060 Uiso 1 1 calc R U . . .
C31 C 0.3043(4) 0.8610(4) 0.8192(5) 0.0390(11) Uani 1 1 d . . . . .
C32 C 0.3710(4) 0.8492(4) 0.7303(4) 0.0331(9) Uani 1 1 d . . . . .
C33 C 0.3199(4) 0.8329(4) 0.6172(4) 0.0326(9) Uani 1 1 d . . . . .
C34 C 0.3938(4) 0.8109(4) 0.5275(4) 0.0279(8) Uani 1 1 d . . . . .
C35 C 0.3376(4) 0.7447(4) 0.4075(4) 0.0326(9) Uani 1 1 d . . . . .
H35 H 0.248993 0.715872 0.380914 0.039 Uiso 1 1 calc R U . . .
C36 C 0.4066(4) 0.7133(4) 0.3123(4) 0.0323(9) Uani 1 1 d . . . . .
H36A H 0.378890 0.728707 0.249982 0.039 Uiso 1 1 calc R U . . .
H36B H 0.383443 0.616033 0.270144 0.039 Uiso 1 1 calc R U . . .
C37 C 0.5528(3) 0.8025(3) 0.3698(4) 0.0245(7) Uani 1 1 d . . . . .
H37 H 0.579048 0.897241 0.391810 0.029 Uiso 1 1 calc R U . . .
C38 C 0.5952(3) 0.8057(4) 0.4843(3) 0.0213(7) Uani 1 1 d . . . . .
H38 H 0.565428 0.709968 0.461249 0.026 Uiso 1 1 calc R U . . .
C39 C 0.5357(3) 0.8689(4) 0.5833(3) 0.0226(7) Uani 1 1 d . . . . .
C40 C 0.4843(4) 0.8410(4) 0.7507(4) 0.0268(8) Uani 1 1 d . . . . .
C41 C 0.5284(4) 0.8406(4) 0.8512(4) 0.0296(8) Uani 1 1 d . . . . .
C42 C 0.4608(5) 0.8567(4) 0.9404(4) 0.0388(10) Uani 1 1 d . . . . .
C43 C 0.7164(4) 0.8456(4) 0.2693(4) 0.0339(9) Uani 1 1 d . . . . .
H43A H 0.757790 0.801490 0.212997 0.051 Uiso 1 1 calc R U . . .
H43B H 0.779598 0.918018 0.350104 0.051 Uiso 1 1 calc R U . . .
H43C H 0.681892 0.885014 0.236538 0.051 Uiso 1 1 calc R U . . .
C44 C 0.6052(3) 1.0244(4) 0.6539(4) 0.0264(8) Uani 1 1 d . . . . .
H44A H 0.564350 1.059263 0.716530 0.040 Uiso 1 1 calc R U . . .
H44B H 0.600544 1.053318 0.596686 0.040 Uiso 1 1 calc R U . . .
H44C H 0.695482 1.060323 0.693762 0.040 Uiso 1 1 calc R U . . .
C45 C 0.5074(6) 0.8621(5) 1.0530(5) 0.0520(13) Uani 1 1 d . . . . .
H45A H 0.479259 0.769230 1.032827 0.078 Uiso 1 1 calc R U . . .
H45B H 0.471920 0.905605 1.117169 0.078 Uiso 1 1 calc R U . . .
H45C H 0.601455 0.914801 1.082625 0.078 Uiso 1 1 calc R U . . .
O21 O 0.5518(4) 0.5673(5) 0.5537(4) 0.0635(10) Uani 1 1 d . . . . .
H21A H 0.576721 0.649622 0.606751 0.095 Uiso 1 1 calc R U . . .
C46 C 0.4169(5) 0.4948(5) 0.5118(5) 0.0424(10) Uani 1 1 d . . . . .
H46A H 0.387447 0.491997 0.438232 0.064 Uiso 1 1 calc R U . . .
H46B H 0.382686 0.540128 0.576350 0.064 Uiso 1 1 calc R U . . .
H46C H 0.386452 0.401620 0.491711 0.064 Uiso 1 1 calc R U . . .
O22 O 1.0585(5) 0.6410(5) 0.1128(4) 0.0647(11) Uani 1 1 d . . . . .
H22A H 0.979548 0.587050 0.091972 0.097 Uiso 1 1 calc R U . . .
C47 C 1.0977(7) 0.6233(6) 0.0056(6) 0.0641(16) Uani 1 1 d . . . . .
H47A H 1.033311 0.535332 -0.066649 0.096 Uiso 1 1 calc R U . . .
H47B H 1.180670 0.625368 0.014655 0.096 Uiso 1 1 calc R U . . .
H47C H 1.106217 0.696898 -0.005050 0.096 Uiso 1 1 calc R U . . .
O23 O 0.7910(5) 0.5191(6) 0.0419(4) 0.0796(15) Uani 1 1 d . . . . .
H23 H 0.751472 0.526437 0.095078 0.119 Uiso 1 1 calc R U . . .
C48 C 0.7421(10) 0.3718(9) -0.0523(8) 0.087(2) Uani 1 1 d . . . . .
H48A H 0.756420 0.361017 -0.130088 0.130 Uiso 1 1 calc R U . . .
H48B H 0.649877 0.320228 -0.064851 0.130 Uiso 1 1 calc R U . . .
H48C H 0.787799 0.337436 -0.023849 0.130 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 '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
C1 O1 H1 109.5 . . ?
C13 O3 C6 115.1(3) . . ?
C5 O4 H4 109.5 . . ?
C4A O5 C10A 118.3(2) . . ?
C1' O6 H6 109.5 . . ?
C6' O8 C14 113.8(3) . . ?
C5' O9 H9 109.5 . . ?
C4'A O10 C10' 118.6(2) . . ?
O1 C1 C2 119.7(3) . . ?
O1 C1 C9A 119.5(3) . . ?
C2 C1 C9A 120.7(3) . . ?
O6 C1' C2' 118.1(3) . . ?
O6 C1' C9'A 122.1(3) . . ?
C2' C1' C9'A 119.8(3) . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.7(3) . . ?
C3 C2 H2 119.7 . . ?
C1' C2' H2' 119.6 . . ?
C3' C2' C1' 120.9(3) . . ?
C3' C2' H2' 119.6 . . ?
C2 C3 C4 120.2(3) . . ?
C2 C3 C11 117.7(3) . . ?
C4 C3 C11 122.1(3) . . ?
C2' C3' C4' 121.4(3) . . ?
C2' C3' C11' 117.5(3) . . ?
C4' C3' C11' 121.1(3) . . ?
C3 C4 C4' 123.0(3) . . ?
C4A C4 C3 118.2(3) . . ?
C4A C4 C4' 118.6(3) . . ?
C3' C4' C4 123.7(3) . . ?
C4'A C4' C3' 117.5(3) . . ?
C4'A C4' C4 118.6(3) . . ?
O10 C4'A C4' 116.6(3) . . ?
O10 C4'A C9'A 120.9(3) . . ?
C4' C4'A C9'A 122.4(3) . . ?
O5 C4A C4 116.5(3) . . ?
O5 C4A C9A 121.5(3) . . ?
C4 C4A C9A 122.0(3) . . ?
O4 C5 H5 107.8 . . ?
O4 C5 C6 112.5(3) . . ?
O4 C5 C10A 109.4(3) . . ?
C6 C5 H5 107.8 . . ?
C10A C5 H5 107.8 . . ?
C10A C5 C6 111.5(3) . . ?
O9 C5' H5' 108.0 . . ?
O9 C5' C6' 112.3(3) . . ?
O9 C5' C10' 109.0(3) . . ?
C6' C5' H5' 108.0 . . ?
C6' C5' C10' 111.3(3) . . ?
C10' C5' H5' 108.0 . . ?
O3 C6 C5 108.1(3) . . ?
O3 C6 H6A 109.6 . . ?
O3 C6 C7 110.0(3) . . ?
C5 C6 H6A 109.6 . . ?
C7 C6 C5 109.9(3) . . ?
C7 C6 H6A 109.6 . . ?
O8 C6' C5' 109.8(3) . . ?
O8 C6' H6' 109.8 . . ?
O8 C6' C7' 107.9(3) . . ?
C5' C6' H6' 109.8 . . ?
C5' C6' C7' 109.8(3) . . ?
C7' C6' H6' 109.8 . . ?
C6 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 C6 111.4(3) . . ?
C8 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
C6' C7' H7'A 109.6 . . ?
C6' C7' H7'B 109.6 . . ?
H7'A C7' H7'B 108.1 . . ?
C8' C7' C6' 110.3(3) . . ?
C8' C7' H7'A 109.6 . . ?
C8' C7' H7'B 109.6 . . ?
C7 C8 H8 118.2 . . ?
C8A C8 C7 123.6(4) . . ?
C8A C8 H8 118.2 . . ?
C7' C8' H8' 118.1 . . ?
C8'A C8' C7' 123.8(3) . . ?
C8'A C8' H8' 118.1 . . ?
C8' C8'A C9' 121.5(3) . . ?
C8' C8'A C10' 123.8(3) . . ?
C9' C8'A C10' 114.6(3) . . ?
C8 C8A C9 122.1(4) . . ?
C8 C8A C10A 123.6(4) . . ?
C9 C8A C10A 114.3(3) . . ?
O2 C9 C8A 121.4(3) . . ?
O2 C9 C9A 122.8(3) . . ?
C9A C9 C8A 115.8(3) . . ?
O7 C9' C8'A 122.2(3) . . ?
O7 C9' C9'A 122.5(3) . . ?
C9'A C9' C8'A 115.2(3) . . ?
C1' C9'A C4'A 117.9(3) . . ?
C1' C9'A C9' 121.1(3) . . ?
C4'A C9'A C9' 120.5(3) . . ?
C1 C9A C4A 118.1(3) . . ?
C1 C9A C9 121.1(3) . . ?
C4A C9A C9 120.4(3) . . ?
O10 C10' C5' 103.5(3) . . ?
O10 C10' C8'A 109.0(2) . . ?
O10 C10' C12' 109.3(3) . . ?
C5' C10' C12' 113.0(3) . . ?
C8'A C10' C5' 111.0(3) . . ?
C8'A C10' C12' 110.7(3) . . ?
O5 C10A C5 103.1(3) . . ?
O5 C10A C8A 110.2(3) . . ?
O5 C10A C12 109.4(3) . . ?
C5 C10A C12 113.2(3) . . ?
C8A C10A C5 111.0(3) . . ?
C8A C10A C12 109.7(3) . . ?
C3 C11 H11A 109.5 . . ?
C3 C11 H11B 109.5 . . ?
C3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C3' C11' H11D 109.5 . . ?
C3' C11' H11E 109.5 . . ?
C3' C11' H11F 109.5 . . ?
H11D C11' H11E 109.5 . . ?
H11D C11' H11F 109.5 . . ?
H11E C11' H11F 109.5 . . ?
C10A C12 H12A 109.5 . . ?
C10A C12 H12B 109.5 . . ?
C10A C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10' C12' H12D 109.5 . . ?
C10' C12' H12E 109.5 . . ?
C10' C12' H12F 109.5 . . ?
H12D C12' H12E 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 109.5 . . ?
O3 C13 H13A 109.5 . . ?
O3 C13 H13B 109.5 . . ?
O3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O8 C14 H14A 109.5 . . ?
O8 C14 H14B 109.5 . . ?
O8 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C31 O11 H11 109.5 . . ?
C37 O13 C43 113.8(3) . . ?
C38 O14 H14 109.5 . . ?
C40 O15 C39 117.6(3) . . ?
C21 O16 H16 109.5 . . ?
C19 O17 C20 118.1(3) . . ?
C15 O18 H18 109.5 . . ?
C30 O20 C22 116.8(3) . . ?
C31 C10 H10 119.4 . . ?
C31 C10 C42 121.1(4) . . ?
C42 C10 H10 119.4 . . ?
O18 C15 C16 120.0(4) . . ?
O18 C15 C27 119.7(4) . . ?
C16 C15 C27 120.3(4) . . ?
C15 C16 H16A 119.6 . . ?
C15 C16 C17 120.7(4) . . ?
C17 C16 H16A 119.6 . . ?
C16 C17 C18 121.0(4) . . ?
C16 C17 C28 118.4(4) . . ?
C18 C17 C28 120.6(4) . . ?
C17 C18 C19 118.0(4) . . ?
C17 C18 C41 123.4(4) . . ?
C19 C18 C41 118.4(3) . . ?
O17 C19 C18 116.7(3) . . ?
O17 C19 C27 121.9(3) . . ?
C18 C19 C27 121.4(3) . . ?
O17 C20 C21 103.6(3) . . ?
O17 C20 C25 109.7(3) . . ?
O17 C20 C29 108.7(3) . . ?
C25 C20 C21 110.6(3) . . ?
C25 C20 C29 111.1(3) . . ?
C29 C20 C21 112.9(3) . . ?
O16 C21 C20 108.3(3) . . ?
O16 C21 H21 108.5 . . ?
O16 C21 C22 111.1(3) . . ?
C20 C21 H21 108.5 . . ?
C22 C21 C20 111.8(3) . . ?
C22 C21 H21 108.5 . . ?
O20 C22 C21 108.2(3) . . ?
O20 C22 H22 109.3 . . ?
O20 C22 C23 109.8(3) . . ?
C21 C22 H22 109.3 . . ?
C23 C22 C21 110.9(3) . . ?
C23 C22 H22 109.3 . . ?
C22 C23 H23A 109.2 . . ?
C22 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 C22 111.9(3) . . ?
C24 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
C23 C24 H24 118.2 . . ?
C25 C24 C23 123.7(4) . . ?
C25 C24 H24 118.2 . . ?
C24 C25 C20 123.7(3) . . ?
C24 C25 C26 120.9(3) . . ?
C26 C25 C20 115.4(3) . . ?
O19 C26 C25 121.8(4) . . ?
O19 C26 C27 122.4(4) . . ?
C27 C26 C25 115.7(3) . . ?
C15 C27 C26 120.9(4) . . ?
C19 C27 C15 118.5(4) . . ?
C19 C27 C26 120.0(3) . . ?
C17 C28 H28A 109.5 . . ?
C17 C28 H28B 109.5 . . ?
C17 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C20 C29 H29A 109.5 . . ?
C20 C29 H29B 109.5 . . ?
C20 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O20 C30 H30A 109.5 . . ?
O20 C30 H30B 109.5 . . ?
O20 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O11 C31 C10 118.9(4) . . ?
O11 C31 C32 120.8(5) . . ?
C10 C31 C32 120.4(4) . . ?
C31 C32 C33 121.2(4) . . ?
C31 C32 C40 117.5(4) . . ?
C40 C32 C33 121.1(4) . . ?
O12 C33 C32 123.0(4) . . ?
O12 C33 C34 121.0(4) . . ?
C32 C33 C34 115.9(3) . . ?
C33 C34 C39 114.7(4) . . ?
C35 C34 C33 121.4(4) . . ?
C35 C34 C39 123.9(4) . . ?
C34 C35 H35 118.3 . . ?
C34 C35 C36 123.4(4) . . ?
C36 C35 H35 118.3 . . ?
C35 C36 H36A 109.3 . . ?
C35 C36 H36B 109.3 . . ?
C35 C36 C37 111.5(3) . . ?
H36A C36 H36B 108.0 . . ?
C37 C36 H36A 109.3 . . ?
C37 C36 H36B 109.3 . . ?
O13 C37 C36 108.5(3) . . ?
O13 C37 H37 109.6 . . ?
O13 C37 C38 108.9(3) . . ?
C36 C37 H37 109.6 . . ?
C38 C37 C36 110.8(3) . . ?
C38 C37 H37 109.6 . . ?
O14 C38 C37 112.5(3) . . ?
O14 C38 H38 108.5 . . ?
O14 C38 C39 107.8(3) . . ?
C37 C38 H38 108.5 . . ?
C37 C38 C39 110.9(3) . . ?
C39 C38 H38 108.5 . . ?
O15 C39 C34 110.4(3) . . ?
O15 C39 C38 103.5(3) . . ?
O15 C39 C44 108.5(3) . . ?
C34 C39 C38 110.7(3) . . ?
C34 C39 C44 110.5(3) . . ?
C44 C39 C38 112.9(3) . . ?
O15 C40 C32 120.9(4) . . ?
O15 C40 C41 116.2(3) . . ?
C41 C40 C32 122.8(4) . . ?
C40 C41 C18 119.4(3) . . ?
C40 C41 C42 117.9(4) . . ?
C42 C41 C18 122.6(4) . . ?
C10 C42 C41 120.1(5) . . ?
C10 C42 C45 119.9(4) . . ?
C41 C42 C45 120.0(4) . . ?
O13 C43 H43A 109.5 . . ?
O13 C43 H43B 109.5 . . ?
O13 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C46 O21 H21A 109.5 . . ?
O21 C46 H46A 109.5 . . ?
O21 C46 H46B 109.5 . . ?
O21 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C47 O22 H22A 109.5 . . ?
O22 C47 H47A 109.5 . . ?
O22 C47 H47B 109.5 . . ?
O22 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C48 O23 H23 109.5 . . ?
O23 C48 H48A 109.5 . . ?
O23 C48 H48B 109.5 . . ?
O23 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 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 H1 0.8400 . ?
O1 C1 1.357(4) . ?
O2 C9 1.241(5) . ?
O3 C6 1.431(5) . ?
O3 C13 1.408(5) . ?
O4 H4 0.8400 . ?
O4 C5 1.414(4) . ?
O5 C4A 1.362(4) . ?
O5 C10A 1.468(4) . ?
O6 H6 0.8400 . ?
O6 C1' 1.342(4) . ?
O7 C9' 1.239(4) . ?
O8 C6' 1.425(4) . ?
O8 C14 1.426(5) . ?
O9 H9 0.8400 . ?
O9 C5' 1.419(4) . ?
O10 C4'A 1.359(4) . ?
O10 C10' 1.463(4) . ?
C1 C2 1.377(5) . ?
C1 C9A 1.410(5) . ?
C1' C2' 1.395(5) . ?
C1' C9'A 1.408(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.405(5) . ?
C2' H2' 0.9500 . ?
C2' C3' 1.388(5) . ?
C3 C4 1.410(5) . ?
C3 C11 1.507(5) . ?
C3' C4' 1.404(5) . ?
C3' C11' 1.511(5) . ?
C4 C4' 1.505(4) . ?
C4 C4A 1.400(5) . ?
C4' C4'A 1.394(5) . ?
C4'A C9'A 1.426(4) . ?
C4A C9A 1.412(5) . ?
C5 H5 1.0000 . ?
C5 C6 1.540(5) . ?
C5 C10A 1.526(5) . ?
C5' H5' 1.0000 . ?
C5' C6' 1.524(5) . ?
C5' C10' 1.525(5) . ?
C6 H6A 1.0000 . ?
C6 C7 1.512(6) . ?
C6' H6' 1.0000 . ?
C6' C7' 1.531(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.500(6) . ?
C7' H7'A 0.9900 . ?
C7' H7'B 0.9900 . ?
C7' C8' 1.490(5) . ?
C8 H8 0.9500 . ?
C8 C8A 1.333(6) . ?
C8' H8' 0.9500 . ?
C8' C8'A 1.333(5) . ?
C8'A C9' 1.470(5) . ?
C8'A C10' 1.512(4) . ?
C8A C9 1.484(5) . ?
C8A C10A 1.510(5) . ?
C9 C9A 1.461(5) . ?
C9' C9'A 1.450(5) . ?
C10' C12' 1.536(5) . ?
C10A C12 1.528(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11' H11D 0.9800 . ?
C11' H11E 0.9800 . ?
C11' H11F 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12' H12D 0.9800 . ?
C12' H12E 0.9800 . ?
C12' H12F 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
O11 H11 0.8400 . ?
O11 C31 1.351(6) . ?
O12 C33 1.254(5) . ?
O13 C37 1.430(5) . ?
O13 C43 1.447(5) . ?
O14 H14 0.8400 . ?
O14 C38 1.423(4) . ?
O15 C39 1.460(4) . ?
O15 C40 1.366(4) . ?
O16 H16 0.8400 . ?
O16 C21 1.411(4) . ?
O17 C19 1.356(4) . ?
O17 C20 1.467(4) . ?
O18 H18 0.8400 . ?
O18 C15 1.359(6) . ?
O19 C26 1.243(5) . ?
O20 C22 1.426(5) . ?
O20 C30 1.404(5) . ?
C10 H10 0.9500 . ?
C10 C31 1.385(8) . ?
C10 C42 1.398(7) . ?
C15 C16 1.377(7) . ?
C15 C27 1.421(6) . ?
C16 H16A 0.9500 . ?
C16 C17 1.400(7) . ?
C17 C18 1.409(5) . ?
C17 C28 1.510(6) . ?
C18 C19 1.411(5) . ?
C18 C41 1.496(6) . ?
C19 C27 1.415(5) . ?
C20 C21 1.539(5) . ?
C20 C25 1.506(5) . ?
C20 C29 1.524(5) . ?
C21 H21 1.0000 . ?
C21 C22 1.527(5) . ?
C22 H22 1.0000 . ?
C22 C23 1.519(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.505(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.336(6) . ?
C25 C26 1.485(5) . ?
C26 C27 1.453(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.409(6) . ?
C32 C33 1.445(7) . ?
C32 C40 1.422(6) . ?
C33 C34 1.477(6) . ?
C34 C35 1.332(7) . ?
C34 C39 1.517(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.495(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.534(5) . ?
C37 H37 1.0000 . ?
C37 C38 1.521(5) . ?
C38 H38 1.0000 . ?
C38 C39 1.535(5) . ?
C39 C44 1.527(5) . ?
C40 C41 1.384(6) . ?
C41 C42 1.417(5) . ?
C42 C45 1.497(8) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
O21 H21A 0.8400 . ?
O21 C46 1.404(7) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
O22 H22A 0.8400 . ?
O22 C47 1.425(7) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
O23 H23 0.8400 . ?
O23 C48 1.493(10) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
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 C1 C2 C3 176.3(3) . . . . ?
O1 C1 C9A C4A -178.6(3) . . . . ?
O1 C1 C9A C9 -6.1(5) . . . . ?
O2 C9 C9A C1 4.4(5) . . . . ?
O2 C9 C9A C4A 176.7(3) . . . . ?
O3 C6 C7 C8 167.0(3) . . . . ?
O4 C5 C6 O3 54.3(4) . . . . ?
O4 C5 C6 C7 174.3(3) . . . . ?
O4 C5 C10A O5 -73.3(3) . . . . ?
O4 C5 C10A C8A 168.7(3) . . . . ?
O4 C5 C10A C12 44.8(4) . . . . ?
O5 C4A C9A C1 -179.8(3) . . . . ?
O5 C4A C9A C9 7.7(5) . . . . ?
O6 C1' C2' C3' 178.3(3) . . . . ?
O6 C1' C9'A C4'A 179.3(3) . . . . ?
O6 C1' C9'A C9' -9.2(5) . . . . ?
O7 C9' C9'A C1' 5.6(5) . . . . ?
O7 C9' C9'A C4'A 176.9(3) . . . . ?
O8 C6' C7' C8' 169.7(3) . . . . ?
O9 C5' C6' O8 55.4(4) . . . . ?
O9 C5' C6' C7' 173.9(3) . . . . ?
O9 C5' C10' O10 -76.4(3) . . . . ?
O9 C5' C10' C8'A 166.9(3) . . . . ?
O9 C5' C10' C12' 41.8(4) . . . . ?
O10 C4'A C9'A C1' -180.0(3) . . . . ?
O10 C4'A C9'A C9' 8.4(5) . . . . ?
C1 C2 C3 C4 2.1(5) . . . . ?
C1 C2 C3 C11 -178.4(3) . . . . ?
C1' C2' C3' C4' 1.4(5) . . . . ?
C1' C2' C3' C11' -177.0(3) . . . . ?
C2 C1 C9A C4A 0.3(5) . . . . ?
C2 C1 C9A C9 172.7(3) . . . . ?
C2 C3 C4 C4' -174.4(3) . . . . ?
C2 C3 C4 C4A 0.6(5) . . . . ?
C2' C1' C9'A C4'A -2.4(5) . . . . ?
C2' C1' C9'A C9' 169.2(3) . . . . ?
C2' C3' C4' C4 -175.1(3) . . . . ?
C2' C3' C4' C4'A -0.1(5) . . . . ?
C3 C4 C4' C3' -120.9(4) . . . . ?
C3 C4 C4' C4'A 64.2(4) . . . . ?
C3 C4 C4A O5 179.3(3) . . . . ?
C3 C4 C4A C9A -2.8(5) . . . . ?
C3' C4' C4'A O10 -178.9(3) . . . . ?
C3' C4' C4'A C9'A -2.5(5) . . . . ?
C4 C4' C4'A O10 -3.7(4) . . . . ?
C4 C4' C4'A C9'A 172.7(3) . . . . ?
C4 C4A C9A C1 2.5(5) . . . . ?
C4 C4A C9A C9 -170.1(3) . . . . ?
C4' C4 C4A O5 -5.5(4) . . . . ?
C4' C4 C4A C9A 172.3(3) . . . . ?
C4' C4'A C9'A C1' 3.8(5) . . . . ?
C4' C4'A C9'A C9' -167.8(3) . . . . ?
C4'A O10 C10' C5' -163.1(3) . . . . ?
C4'A O10 C10' C8'A -45.0(4) . . . . ?
C4'A O10 C10' C12' 76.2(3) . . . . ?
C4A O5 C10A C5 -163.2(3) . . . . ?
C4A O5 C10A C8A -44.6(4) . . . . ?
C4A O5 C10A C12 76.1(4) . . . . ?
C4A C4 C4' C3' 64.1(4) . . . . ?
C4A C4 C4' C4'A -110.8(3) . . . . ?
C5 C6 C7 C8 48.1(4) . . . . ?
C5' C6' C7' C8' 50.0(4) . . . . ?
C6 C5 C10A O5 161.7(3) . . . . ?
C6 C5 C10A C8A 43.6(4) . . . . ?
C6 C5 C10A C12 -80.3(4) . . . . ?
C6 C7 C8 C8A -19.6(5) . . . . ?
C6' C5' C10' O10 159.2(3) . . . . ?
C6' C5' C10' C8'A 42.5(4) . . . . ?
C6' C5' C10' C12' -82.6(3) . . . . ?
C6' C7' C8' C8'A -19.8(5) . . . . ?
C7 C8 C8A C9 -175.5(3) . . . . ?
C7 C8 C8A C10A 2.1(6) . . . . ?
C7' C8' C8'A C9' -176.9(3) . . . . ?
C7' C8' C8'A C10' 0.2(5) . . . . ?
C8 C8A C9 O2 -28.1(5) . . . . ?
C8 C8A C9 C9A 149.5(3) . . . . ?
C8 C8A C10A O5 -128.0(4) . . . . ?
C8 C8A C10A C5 -14.4(5) . . . . ?
C8 C8A C10A C12 111.5(4) . . . . ?
C8' C8'A C9' O7 -30.5(5) . . . . ?
C8' C8'A C9' C9'A 146.0(3) . . . . ?
C8' C8'A C10' O10 -124.9(3) . . . . ?
C8' C8'A C10' C5' -11.5(5) . . . . ?
C8' C8'A C10' C12' 114.8(4) . . . . ?
C8'A C9' C9'A C1' -171.0(3) . . . . ?
C8'A C9' C9'A C4'A 0.4(5) . . . . ?
C8A C9 C9A C1 -173.2(3) . . . . ?
C8A C9 C9A C4A -0.9(5) . . . . ?
C9 C8A C10A O5 49.8(4) . . . . ?
C9 C8A C10A C5 163.4(3) . . . . ?
C9 C8A C10A C12 -70.7(4) . . . . ?
C9' C8'A C10' O10 52.5(4) . . . . ?
C9' C8'A C10' C5' 165.8(3) . . . . ?
C9' C8'A C10' C12' -67.8(4) . . . . ?
C9'A C1' C2' C3' -0.1(5) . . . . ?
C9A C1 C2 C3 -2.5(5) . . . . ?
C10' O10 C4'A C4' -167.7(3) . . . . ?
C10' O10 C4'A C9'A 15.9(4) . . . . ?
C10' C5' C6' O8 177.9(3) . . . . ?
C10' C5' C6' C7' -63.6(4) . . . . ?
C10' C8'A C9' O7 152.0(3) . . . . ?
C10' C8'A C9' C9'A -31.4(4) . . . . ?
C10A O5 C4A C4 -165.5(3) . . . . ?
C10A O5 C4A C9A 16.6(4) . . . . ?
C10A C5 C6 O3 177.6(3) . . . . ?
C10A C5 C6 C7 -62.4(4) . . . . ?
C10A C8A C9 O2 154.1(3) . . . . ?
C10A C8A C9 C9A -28.3(4) . . . . ?
C11 C3 C4 C4' 6.1(5) . . . . ?
C11 C3 C4 C4A -179.0(3) . . . . ?
C11' C3' C4' C4 3.2(5) . . . . ?
C11' C3' C4' C4'A 178.2(3) . . . . ?
C13 O3 C6 C5 -128.9(4) . . . . ?
C13 O3 C6 C7 111.2(4) . . . . ?
C14 O8 C6' C5' -104.6(3) . . . . ?
C14 O8 C6' C7' 135.8(3) . . . . ?
O11 C31 C32 C33 -3.4(6) . . . . ?
O11 C31 C32 C40 -177.6(4) . . . . ?
O12 C33 C34 C35 -24.1(5) . . . . ?
O12 C33 C34 C39 156.0(3) . . . . ?
O13 C37 C38 O14 57.8(3) . . . . ?
O13 C37 C38 C39 178.7(3) . . . . ?
O14 C38 C39 O15 -72.6(3) . . . . ?
O14 C38 C39 C34 169.1(3) . . . . ?
O14 C38 C39 C44 44.5(4) . . . . ?
O15 C40 C41 C18 -4.8(5) . . . . ?
O15 C40 C41 C42 178.6(3) . . . . ?
O16 C21 C22 O20 57.8(4) . . . . ?
O16 C21 C22 C23 178.2(3) . . . . ?
O17 C19 C27 C15 179.2(3) . . . . ?
O17 C19 C27 C26 7.8(5) . . . . ?
O17 C20 C21 O16 -74.6(3) . . . . ?
O17 C20 C21 C22 162.7(3) . . . . ?
O17 C20 C25 C24 -131.3(4) . . . . ?
O17 C20 C25 C26 48.8(4) . . . . ?
O18 C15 C16 C17 176.5(4) . . . . ?
O18 C15 C27 C19 -178.1(4) . . . . ?
O18 C15 C27 C26 -6.8(6) . . . . ?
O19 C26 C27 C15 2.1(6) . . . . ?
O19 C26 C27 C19 173.2(4) . . . . ?
O20 C22 C23 C24 164.2(3) . . . . ?
C10 C31 C32 C33 175.7(4) . . . . ?
C10 C31 C32 C40 1.4(5) . . . . ?
C15 C16 C17 C18 1.4(6) . . . . ?
C15 C16 C17 C28 -179.2(4) . . . . ?
C16 C15 C27 C19 1.1(6) . . . . ?
C16 C15 C27 C26 172.4(4) . . . . ?
C16 C17 C18 C19 1.5(5) . . . . ?
C16 C17 C18 C41 -173.4(4) . . . . ?
C17 C18 C19 O17 179.4(3) . . . . ?
C17 C18 C19 C27 -3.1(5) . . . . ?
C17 C18 C41 C40 71.4(5) . . . . ?
C17 C18 C41 C42 -112.1(4) . . . . ?
C18 C19 C27 C15 1.8(5) . . . . ?
C18 C19 C27 C26 -169.6(3) . . . . ?
C18 C41 C42 C10 -174.2(4) . . . . ?
C18 C41 C42 C45 5.7(6) . . . . ?
C19 O17 C20 C21 -163.5(3) . . . . ?
C19 O17 C20 C25 -45.3(4) . . . . ?
C19 O17 C20 C29 76.3(4) . . . . ?
C19 C18 C41 C40 -103.4(4) . . . . ?
C19 C18 C41 C42 73.0(5) . . . . ?
C20 O17 C19 C18 -164.3(3) . . . . ?
C20 O17 C19 C27 18.2(5) . . . . ?
C20 C21 C22 O20 178.9(3) . . . . ?
C20 C21 C22 C23 -60.7(4) . . . . ?
C20 C25 C26 O19 157.7(4) . . . . ?
C20 C25 C26 C27 -26.0(5) . . . . ?
C21 C20 C25 C24 -17.6(5) . . . . ?
C21 C20 C25 C26 162.4(3) . . . . ?
C21 C22 C23 C24 44.7(4) . . . . ?
C22 C23 C24 C25 -17.5(5) . . . . ?
C23 C24 C25 C20 3.9(6) . . . . ?
C23 C24 C25 C26 -176.2(4) . . . . ?
C24 C25 C26 O19 -22.2(6) . . . . ?
C24 C25 C26 C27 154.1(4) . . . . ?
C25 C20 C21 O16 168.0(3) . . . . ?
C25 C20 C21 C22 45.2(4) . . . . ?
C25 C26 C27 C15 -174.2(4) . . . . ?
C25 C26 C27 C19 -3.0(5) . . . . ?
C27 C15 C16 C17 -2.7(6) . . . . ?
C28 C17 C18 C19 -177.9(4) . . . . ?
C28 C17 C18 C41 7.2(6) . . . . ?
C29 C20 C21 O16 42.7(4) . . . . ?
C29 C20 C21 C22 -80.0(4) . . . . ?
C29 C20 C25 C24 108.6(4) . . . . ?
C29 C20 C25 C26 -71.3(4) . . . . ?
C30 O20 C22 C21 -132.7(4) . . . . ?
C30 O20 C22 C23 106.1(4) . . . . ?
C31 C10 C42 C41 0.7(6) . . . . ?
C31 C10 C42 C45 -179.2(4) . . . . ?
C31 C32 C33 O12 2.4(6) . . . . ?
C31 C32 C33 C34 -175.4(3) . . . . ?
C31 C32 C40 O15 179.4(3) . . . . ?
C31 C32 C40 C41 1.7(5) . . . . ?
C32 C33 C34 C35 153.8(4) . . . . ?
C32 C33 C34 C39 -26.1(5) . . . . ?
C32 C40 C41 C18 173.1(3) . . . . ?
C32 C40 C41 C42 -3.5(5) . . . . ?
C33 C32 C40 O15 5.2(5) . . . . ?
C33 C32 C40 C41 -172.6(3) . . . . ?
C33 C34 C35 C36 -176.7(3) . . . . ?
C33 C34 C39 O15 48.8(4) . . . . ?
C33 C34 C39 C38 162.9(3) . . . . ?
C33 C34 C39 C44 -71.3(4) . . . . ?
C34 C35 C36 C37 -17.9(5) . . . . ?
C35 C34 C39 O15 -131.0(4) . . . . ?
C35 C34 C39 C38 -17.0(5) . . . . ?
C35 C34 C39 C44 108.9(4) . . . . ?
C35 C36 C37 O13 166.0(3) . . . . ?
C35 C36 C37 C38 46.5(4) . . . . ?
C36 C37 C38 O14 177.0(3) . . . . ?
C36 C37 C38 C39 -62.1(4) . . . . ?
C37 C38 C39 O15 163.8(3) . . . . ?
C37 C38 C39 C34 45.5(4) . . . . ?
C37 C38 C39 C44 -79.0(4) . . . . ?
C39 O15 C40 C32 20.4(5) . . . . ?
C39 O15 C40 C41 -161.7(3) . . . . ?
C39 C34 C35 C36 3.2(6) . . . . ?
C40 O15 C39 C34 -46.3(4) . . . . ?
C40 O15 C39 C38 -164.9(3) . . . . ?
C40 O15 C39 C44 75.0(4) . . . . ?
C40 C32 C33 O12 176.5(3) . . . . ?
C40 C32 C33 C34 -1.4(5) . . . . ?
C40 C41 C42 C10 2.3(6) . . . . ?
C40 C41 C42 C45 -177.8(4) . . . . ?
C41 C18 C19 O17 -5.5(5) . . . . ?
C41 C18 C19 C27 172.1(3) . . . . ?
C42 C10 C31 O11 176.5(4) . . . . ?
C42 C10 C31 C32 -2.6(6) . . . . ?
C43 O13 C37 C36 133.6(3) . . . . ?
C43 O13 C37 C38 -105.8(3) . . . . ?
