#------------------------------------------------------------------------------
#$Date: 2024-11-21 04:27:37 +0200 (Thu, 21 Nov 2024) $
#$Revision: 296040 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/96/7249626.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_7249626
loop_
_publ_author_name
'Ponraj, Pravinkamaraj'
'Rajendran, Saravanakumar'
_publ_section_title
;
 Design and synthesis of a novel curcumin--combretastatin A4 molecular
 skeleton: two pharmacophores
;
_journal_issue                   50
_journal_name_full               'RSC Advances'
_journal_page_first              37227
_journal_page_last               37233
_journal_paper_doi               10.1039/D4RA06618A
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         'C34 H30 O7'
_chemical_formula_sum            'C34 H30 O7'
_chemical_formula_weight         550.58
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-09-10 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;
_cell_angle_alpha                95.357(3)
_cell_angle_beta                 96.286(4)
_cell_angle_gamma                107.679(3)
_cell_formula_units_Z            2
_cell_length_a                   9.7936(9)
_cell_length_b                   9.8228(8)
_cell_length_c                   16.0752(14)
_cell_measurement_reflns_used    6000
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.61
_cell_measurement_theta_min      2.20
_cell_volume                     1451.4(2)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26961
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.196
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_description       block
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5126
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0504
_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)+(0.0503P)²+0.6868P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1493
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3048
_reflns_number_total             5126
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ra06618a3.cif
_cod_data_source_block           NB1
_cod_database_code               7249626
_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_min   0.983
_shelx_estimated_absorpt_t_max   0.987
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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
C1 C 1.4228(3) 0.7736(3) 0.51989(17) 0.0550(7) Uani 1 1 d . . . . .
C2 C 1.5149(3) 0.8849(3) 0.57588(18) 0.0630(8) Uani 1 1 d . . . . .
H2 H 1.5924 0.9508 0.5578 0.076 Uiso 1 1 calc R U . . .
C3 C 1.4935(3) 0.9002(3) 0.65907(17) 0.0603(8) Uani 1 1 d . . . . .
H3 H 1.5581 0.9757 0.6968 0.072 Uiso 1 1 calc R U . . .
C4 C 1.3778(3) 0.8052(3) 0.68746(16) 0.0513(7) Uani 1 1 d . . . . .
C5 C 1.2851(3) 0.6920(3) 0.62947(17) 0.0564(8) Uani 1 1 d . . . . .
H5 H 1.2061 0.6270 0.6469 0.068 Uiso 1 1 calc R U . . .
C6 C 1.3082(3) 0.6746(3) 0.54730(17) 0.0546(7) Uani 1 1 d . . . . .
C7 C 1.1504(5) 0.4332(4) 0.5136(3) 0.1350(19) Uani 1 1 d . . . . .
H7A H 1.2184 0.3968 0.5444 0.203 Uiso 1 1 calc R U . . .
H7B H 1.0993 0.3646 0.4652 0.203 Uiso 1 1 calc R U . . .
H7C H 1.0826 0.4485 0.5494 0.203 Uiso 1 1 calc R U . . .
C8 C 1.3650(3) 0.8253(3) 0.77693(17) 0.0533(7) Uani 1 1 d . . . . .
H8 H 1.4501 0.8804 0.8115 0.064 Uiso 1 1 calc R U . . .
C9 C 1.2511(3) 0.7776(3) 0.81754(15) 0.0451(6) Uani 1 1 d . . . . .
C10 C 1.2730(3) 0.8130(3) 0.90986(16) 0.0469(7) Uani 1 1 d . . . . .
C11 C 1.1591(3) 0.7874(3) 0.95643(15) 0.0427(6) Uani 1 1 d . . . . .
H11 H 1.0650 0.7443 0.9287 0.051 Uiso 1 1 calc R U . . .
C12 C 1.1816(3) 0.8246(3) 1.04370(16) 0.0430(6) Uani 1 1 d . . . . .
C13 C 1.0591(2) 0.8049(3) 1.09186(15) 0.0393(6) Uani 1 1 d . . . . .
C14 C 1.0886(3) 0.8493(3) 1.17536(16) 0.0446(6) Uani 1 1 d . . . . .
H14 H 1.1870 0.8875 1.1956 0.053 Uiso 1 1 calc R U . . .
C15 C 0.9959(3) 0.8490(3) 1.24012(15) 0.0433(6) Uani 1 1 d . . . . .
C16 C 1.0617(3) 0.8928(3) 1.32304(17) 0.0581(8) Uani 1 1 d . . . . .
H16 H 1.1620 0.9183 1.3353 0.070 Uiso 1 1 calc R U . . .
C17 C 0.9822(3) 0.8993(4) 1.38768(18) 0.0685(9) Uani 1 1 d . . . . .
H17 H 1.0289 0.9280 1.4430 0.082 Uiso 1 1 calc R U . . .
C18 C 0.8353(3) 0.8639(3) 1.37125(17) 0.0578(8) Uani 1 1 d . . . . .
C19 C 0.7662(3) 0.8196(3) 1.28863(16) 0.0494(7) Uani 1 1 d . . . . .
C20 C 0.8452(3) 0.8114(3) 1.22429(16) 0.0459(6) Uani 1 1 d . . . . .
H20 H 0.7978 0.7803 1.1693 0.055 Uiso 1 1 calc R U . . .
C21 C 0.5421(3) 0.7593(5) 1.1979(2) 0.0911(12) Uani 1 1 d . . . . .
H21A H 0.5795 0.8399 1.1682 0.137 Uiso 1 1 calc R U . . .
H21B H 0.4414 0.7450 1.2010 0.137 Uiso 1 1 calc R U . . .
H21C H 0.5525 0.6742 1.1684 0.137 Uiso 1 1 calc R U . . .
C22 C 0.9124(2) 0.7407(3) 1.04281(15) 0.0391(6) Uani 1 1 d . . . . .
C23 C 0.8501(3) 0.5929(3) 1.02537(18) 0.0553(7) Uani 1 1 d . . . . .
H23 H 0.8997 0.5331 1.0459 0.066 Uiso 1 1 calc R U . . .
C24 C 0.7160(4) 0.5337(4) 0.9781(2) 0.0806(10) Uani 1 1 d . . . . .
H24 H 0.6745 0.4340 0.9674 0.097 Uiso 1 1 calc R U . . .
C25 C 0.6432(4) 0.6199(5) 0.9467(2) 0.0862(11) Uani 1 1 d D . . . .
C26 C 0.7026(3) 0.7653(4) 0.9626(2) 0.0749(10) Uani 1 1 d . . . . .
H26 H 0.6527 0.8243 0.9412 0.090 Uiso 1 1 calc R U . . .
C27 C 0.8370(3) 0.8256(3) 1.01055(18) 0.0551(7) Uani 1 1 d . . . . .
H27 H 0.8773 0.9254 1.0212 0.066 Uiso 1 1 calc R U . . .
C28 C 1.1000(3) 0.6998(3) 0.77708(15) 0.0416(6) Uani 1 1 d . . . . .
C29 C 1.0408(3) 0.5523(3) 0.77150(17) 0.0508(7) Uani 1 1 d . . . . .
H29 H 1.0991 0.4985 0.7894 0.061 Uiso 1 1 calc R U . . .
C30 C 0.8980(3) 0.4832(3) 0.74021(17) 0.0540(7) Uani 1 1 d . . . . .
H30 H 0.8609 0.3834 0.7364 0.065 Uiso 1 1 calc DR U . . .
C31 C 0.8099(3) 0.5602(3) 0.71468(17) 0.0500(7) Uani 1 1 d D . . . .
C32 C 0.8664(3) 0.7061(3) 0.7182(2) 0.0659(9) Uani 1 1 d . . . . .
H32 H 0.8077 0.7594 0.7000 0.079 Uiso 1 1 calc DR U . . .
C33 C 1.0108(3) 0.7744(3) 0.74883(19) 0.0582(8) Uani 1 1 d . . . . .
H33 H 1.0485 0.8738 0.7503 0.070 Uiso 1 1 calc R U . . .
O1 O 1.2253(2) 0.5652(2) 0.48687(12) 0.0799(7) Uani 1 1 d . . . . .
O2 O 1.4479(2) 0.7594(2) 0.43819(11) 0.0733(6) Uani 1 1 d . . . . .
H2A H 1.3854 0.6887 0.4113 0.110 Uiso 1 1 calc R U . . .
O4 O 1.40463(19) 0.8711(2) 0.94690(12) 0.0756(7) Uani 1 1 d . . . . .
H4 H 1.4050 0.8870 0.9979 0.113 Uiso 1 1 calc R U . . .
O5 O 1.31158(18) 0.8806(2) 1.08423(11) 0.0634(6) Uani 1 1 d . . . . .
O6 O 0.7575(2) 0.8723(3) 1.43555(12) 0.0875(8) Uani 1 1 d . . . . .
H6 H 0.6711 0.8475 1.4167 0.131 Uiso 1 1 calc R U . . .
O7 O 0.61956(19) 0.7869(2) 1.28022(12) 0.0696(6) Uani 1 1 d . . . . .
O3 O 0.6690(2) 0.4811(2) 0.68548(15) 0.0603(8) Uani 0.868(4) 1 d D U P A 1
C34 C 0.5678(4) 0.5569(5) 0.6732(3) 0.1078(18) Uani 0.868(4) 1 d D U P A 1
H34A H 0.4734 0.4895 0.6527 0.162 Uiso 0.868(4) 1 calc R U P A 1
H34B H 0.5652 0.6103 0.7258 0.162 Uiso 0.868(4) 1 calc R U P A 1
H34C H 0.5961 0.6222 0.6327 0.162 Uiso 0.868(4) 1 calc R U P A 1
O3' O 0.5443(19) 0.5145(18) 0.8845(12) 0.095(7) Uani 0.132(4) 1 d D U P A 2
C34' C 0.461(3) 0.580(3) 0.8356(18) 0.109(10) Uani 0.132(4) 1 d D U P A 2
H34D H 0.3938 0.5082 0.7933 0.164 Uiso 0.132(4) 1 calc R U P A 2
H34E H 0.4088 0.6230 0.8713 0.164 Uiso 0.132(4) 1 calc R U P A 2
H34F H 0.5235 0.6525 0.8088 0.164 Uiso 0.132(4) 1 calc R U P A 2
H25 H 0.545(3) 0.594(6) 0.922(3) 0.131 Uiso 0.868(4) 1 d D U P A 1
H31 H 0.710(4) 0.519(10) 0.71(2) 0.131 Uiso 0.132(4) 1 d D U P A 2
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 C1 O2 119.1(2) . . ?
C2 C1 C6 119.6(2) . . ?
O2 C1 C6 121.2(2) . . ?
C1 C2 C3 120.3(3) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C4 121.2(3) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C5 117.8(2) . . ?
C3 C4 C8 118.1(2) . . ?
C5 C4 C8 124.1(2) . . ?
C6 C5 C4 121.1(2) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
O1 C6 C5 125.1(2) . . ?
O1 C6 C1 115.0(2) . . ?
C5 C6 C1 120.0(2) . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C4 130.7(2) . . ?
C9 C8 H8 114.7 . . ?
C4 C8 H8 114.7 . . ?
C8 C9 C10 118.1(2) . . ?
C8 C9 C28 125.7(2) . . ?
C10 C9 C28 116.1(2) . . ?
O4 C10 C11 120.4(2) . . ?
O4 C10 C9 117.1(2) . . ?
C11 C10 C9 122.5(2) . . ?
C10 C11 C12 121.7(2) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
O5 C12 C11 120.5(2) . . ?
O5 C12 C13 118.4(2) . . ?
C11 C12 C13 121.2(2) . . ?
C14 C13 C12 118.0(2) . . ?
C14 C13 C22 125.5(2) . . ?
C12 C13 C22 116.5(2) . . ?
C13 C14 C15 132.2(2) . . ?
C13 C14 H14 113.9 . . ?
C15 C14 H14 113.9 . . ?
C16 C15 C20 117.6(2) . . ?
C16 C15 C14 117.8(2) . . ?
C20 C15 C14 124.6(2) . . ?
C17 C16 C15 121.5(3) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
O6 C18 C17 120.0(2) . . ?
O6 C18 C19 120.5(2) . . ?
C17 C18 C19 119.5(2) . . ?
O7 C19 C20 125.7(2) . . ?
O7 C19 C18 114.1(2) . . ?
C20 C19 C18 120.2(2) . . ?
C19 C20 C15 120.9(2) . . ?
C19 C20 H20 119.5 . . ?
C15 C20 H20 119.5 . . ?
O7 C21 H21A 109.5 . . ?
O7 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O7 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 118.1(2) . . ?
C27 C22 C13 121.2(2) . . ?
C23 C22 C13 120.6(2) . . ?
C24 C23 C22 120.6(3) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C25 C24 C23 120.3(3) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C26 C25 C24 120.1(3) . . ?
C26 C25 O3' 139.0(8) . . ?
C24 C25 O3' 97.2(8) . . ?
C26 C25 H25 111(3) . . ?
C24 C25 H25 128(4) . . ?
C25 C26 C27 119.9(3) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C22 C27 C26 121.0(3) . . ?
C22 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C33 C28 C29 117.3(2) . . ?
C33 C28 C9 120.5(2) . . ?
C29 C28 C9 122.1(2) . . ?
C30 C29 C28 121.5(3) . . ?
C30 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C31 C30 C29 120.3(3) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 119.4(2) . . ?
C30 C31 O3 115.6(2) . . ?
C32 C31 O3 124.9(3) . . ?
C30 C31 H31 119(4) . . ?
C32 C31 H31 119(4) . . ?
C31 C32 C33 119.8(3) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C28 C33 C32 121.7(3) . . ?
C28 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C6 O1 C7 117.8(2) . . ?
C1 O2 H2A 109.5 . . ?
C10 O4 H4 109.5 . . ?
C18 O6 H6 109.5 . . ?
C19 O7 C21 118.0(2) . . ?
C31 O3 C34 117.7(3) . . ?
O3 C34 H34A 109.5 . . ?
O3 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O3 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C34' O3' C25 109.3(17) . . ?
O3' C34' H34D 109.5 . . ?
O3' C34' H34E 109.5 . . ?
H34D C34' H34E 109.5 . . ?
O3' C34' H34F 109.5 . . ?
H34D C34' H34F 109.5 . . ?
H34E C34' H34F 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
C1 C2 1.363(4) . ?
C1 O2 1.365(3) . ?
C1 C6 1.387(4) . ?
C2 C3 1.377(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.383(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.392(4) . ?
C4 C8 1.458(4) . ?
C5 C6 1.368(4) . ?
C5 H5 0.9300 . ?
C6 O1 1.364(3) . ?
C7 O1 1.414(4) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.337(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.469(3) . ?
C9 C28 1.486(3) . ?
C10 O4 1.290(3) . ?
C10 C11 1.384(3) . ?
C11 C12 1.392(3) . ?
C11 H11 0.9300 . ?
C12 O5 1.294(3) . ?
C12 C13 1.472(3) . ?
C13 C14 1.343(3) . ?
C13 C22 1.481(3) . ?
C14 C15 1.454(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.383(4) . ?
C15 C20 1.396(3) . ?
C16 C17 1.373(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.363(4) . ?
C17 H17 0.9300 . ?
C18 O6 1.360(3) . ?
C18 C19 1.388(4) . ?
C19 O7 1.361(3) . ?
C19 C20 1.368(3) . ?
C20 H20 0.9300 . ?
C21 O7 1.410(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C27 1.371(3) . ?
C22 C23 1.381(3) . ?
C23 C24 1.370(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.360(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.356(5) . ?
C25 O3' 1.413(14) . ?
C25 H25 0.94(2) . ?
C26 C27 1.377(4) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C33 1.368(4) . ?
C28 C29 1.377(3) . ?
C29 C30 1.370(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.363(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.365(4) . ?
C31 O3 1.367(3) . ?
C31 H31 0.933(18) . ?
C32 C33 1.379(4) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
O2 H2A 0.8200 . ?
O4 H4 0.8200 . ?
O6 H6 0.8200 . ?
O3 C34 1.417(4) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
O3' C34' 1.400(18) . ?
C34' H34D 0.9600 . ?
C34' H34E 0.9600 . ?
C34' H34F 0.9600 . ?
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
C21 H21C O3' 0.96 1.88 2.722(17) 145.5 2_667
C26 H26 O4 0.93 2.62 3.375(4) 139.2 1_455
O2 H2A O1 0.82 2.22 2.670(3) 114.6 .
O2 H2A O3 0.82 2.07 2.797(3) 147.9 2_766
O4 H4 O5 0.82 1.74 2.483(3) 149.9 .
O6 H6 O2 0.82 2.17 2.902(3) 148.2 1_456
O6 H6 O7 0.82 2.18 2.636(3) 115.2 .
C34' H34E O4 0.96 2.63 3.45(3) 143.4 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
O2 C1 C2 C3 -178.8(3) . . . . ?
C6 C1 C2 C3 -0.7(5) . . . . ?
C1 C2 C3 C4 -1.1(5) . . . . ?
C2 C3 C4 C5 1.2(4) . . . . ?
C2 C3 C4 C8 178.0(3) . . . . ?
C3 C4 C5 C6 0.4(4) . . . . ?
C8 C4 C5 C6 -176.1(3) . . . . ?
C4 C5 C6 O1 178.3(3) . . . . ?
C4 C5 C6 C1 -2.2(5) . . . . ?
C2 C1 C6 O1 -178.1(3) . . . . ?
O2 C1 C6 O1 -0.1(4) . . . . ?
C2 C1 C6 C5 2.3(5) . . . . ?
O2 C1 C6 C5 -179.7(3) . . . . ?
C3 C4 C8 C9 160.6(3) . . . . ?
C5 C4 C8 C9 -22.8(5) . . . . ?
C4 C8 C9 C10 178.4(3) . . . . ?
C4 C8 C9 C28 -6.3(5) . . . . ?
C8 C9 C10 O4 -9.1(4) . . . . ?
C28 C9 C10 O4 175.1(2) . . . . ?
C8 C9 C10 C11 170.3(3) . . . . ?
C28 C9 C10 C11 -5.5(4) . . . . ?
O4 C10 C11 C12 0.8(4) . . . . ?
C9 C10 C11 C12 -178.6(2) . . . . ?
C10 C11 C12 O5 -2.1(4) . . . . ?
C10 C11 C12 C13 176.3(2) . . . . ?
O5 C12 C13 C14 1.5(4) . . . . ?
C11 C12 C13 C14 -176.9(2) . . . . ?
O5 C12 C13 C22 179.8(2) . . . . ?
C11 C12 C13 C22 1.4(4) . . . . ?
C12 C13 C14 C15 178.6(3) . . . . ?
C22 C13 C14 C15 0.4(5) . . . . ?
C13 C14 C15 C16 174.8(3) . . . . ?
C13 C14 C15 C20 -7.0(5) . . . . ?
C20 C15 C16 C17 -0.1(4) . . . . ?
C14 C15 C16 C17 178.2(3) . . . . ?
C15 C16 C17 C18 -0.7(5) . . . . ?
C16 C17 C18 O6 -179.2(3) . . . . ?
C16 C17 C18 C19 0.7(5) . . . . ?
O6 C18 C19 O7 -0.3(4) . . . . ?
C17 C18 C19 O7 179.8(3) . . . . ?
O6 C18 C19 C20 -179.9(3) . . . . ?
C17 C18 C19 C20 0.1(5) . . . . ?
O7 C19 C20 C15 179.4(3) . . . . ?
C18 C19 C20 C15 -0.9(4) . . . . ?
C16 C15 C20 C19 0.9(4) . . . . ?
C14 C15 C20 C19 -177.3(3) . . . . ?
C14 C13 C22 C27 86.6(3) . . . . ?
C12 C13 C22 C27 -91.5(3) . . . . ?
C14 C13 C22 C23 -96.1(3) . . . . ?
C12 C13 C22 C23 85.8(3) . . . . ?
C27 C22 C23 C24 -0.9(4) . . . . ?
C13 C22 C23 C24 -178.3(3) . . . . ?
C22 C23 C24 C25 0.9(5) . . . . ?
C23 C24 C25 C26 -0.5(6) . . . . ?
C23 C24 C25 O3' 161.9(10) . . . . ?
C24 C25 C26 C27 0.1(6) . . . . ?
O3' C25 C26 C27 -152.7(15) . . . . ?
C23 C22 C27 C26 0.5(4) . . . . ?
C13 C22 C27 C26 177.8(3) . . . . ?
C25 C26 C27 C22 -0.1(5) . . . . ?
C8 C9 C28 C33 -83.7(4) . . . . ?
C10 C9 C28 C33 91.8(3) . . . . ?
C8 C9 C28 C29 100.8(3) . . . . ?
C10 C9 C28 C29 -83.8(3) . . . . ?
C33 C28 C29 C30 -1.0(4) . . . . ?
C9 C28 C29 C30 174.7(2) . . . . ?
C28 C29 C30 C31 -0.9(4) . . . . ?
C29 C30 C31 C32 2.0(4) . . . . ?
C29 C30 C31 O3 -179.2(2) . . . . ?
C30 C31 C32 C33 -1.2(5) . . . . ?
O3 C31 C32 C33 -179.9(3) . . . . ?
C29 C28 C33 C32 1.8(4) . . . . ?
C9 C28 C33 C32 -173.9(3) . . . . ?
C31 C32 C33 C28 -0.8(5) . . . . ?
C5 C6 O1 C7 -26.8(5) . . . . ?
C1 C6 O1 C7 153.7(4) . . . . ?
C20 C19 O7 C21 -8.5(4) . . . . ?
C18 C19 O7 C21 171.8(3) . . . . ?
C30 C31 O3 C34 168.5(3) . . . . ?
C32 C31 O3 C34 -12.8(5) . . . . ?
C26 C25 O3' C34' -18(3) . . . . ?
C24 C25 O3' C34' -175(2) . . . . ?
