#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/66/1506684.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_1506684
loop_
_publ_author_name
'Hanessian, Stephen'
'Giroux, Simon'
'Buffat, Maxime'
_publ_section_title
;
 Total synthesis and structural confirmation of (+)-longicin.
;
_journal_issue                   18
_journal_name_full               'Organic letters'
_journal_page_first              3989
_journal_page_last               3992
_journal_paper_doi               10.1021/ol051483k
_journal_volume                  7
_journal_year                    2005
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_sum            'C25 H46 O5'
_chemical_formula_weight         426.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.45(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.764(2)
_cell_length_b                   7.575(2)
_cell_length_c                   29.802(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      20.00
_cell_volume                     1301.2(7)
_computing_cell_refinement       'CAD4 Program (Nonius 1989)'
_computing_data_collection       'CAD4 Program (Nonius 1989)'
_computing_data_reduction        'Local Program'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'UdMX (local program)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  Enraf-Nonius-CAD4
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            19455
_diffrn_reflns_theta_full        69.98
_diffrn_reflns_theta_max         69.98
_diffrn_reflns_theta_min         1.48
_diffrn_standards_decay_%        -0.26
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_T_max  0.9600
_exptl_absorpt_correction_T_min  0.7900
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'No absorption correction applied'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.089
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(3)
_refine_ls_extinction_coef       0.0058(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4916
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.908
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1112P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1518
_refine_ls_wR_factor_ref         0.1712
_reflns_number_gt                2999
_reflns_number_total             4916
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ol051483ksi20050624_034156.cif
_cod_data_source_block           han374
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Y' changed to 'y'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (34
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (41
time).

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (50 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P21
_cod_database_code               1506684
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.6051(4) 0.5070(3) 0.55485(6) 0.0887(7) Uani 1 1 d . . .
O2 O -0.4827(3) 0.5525(3) 0.48558(5) 0.0726(6) Uani 1 1 d . . .
O3 O -0.1051(3) 0.4578(3) 0.39138(5) 0.0765(6) Uani 1 1 d . A .
O4 O -0.1185(4) 0.2269(4) 0.31372(7) 0.0939(7) Uani 1 1 d D . .
C1 C -0.4486(5) 0.5017(4) 0.52854(8) 0.0699(7) Uani 1 1 d . . .
C2 C -0.2021(4) 0.4453(5) 0.53530(8) 0.0772(8) Uani 1 1 d . . .
H2A H -0.1938 0.3352 0.5519 0.093 Uiso 1 1 calc R . .
H2B H -0.1146 0.5347 0.5514 0.093 Uiso 1 1 calc R . .
C3 C -0.1114(4) 0.4224(5) 0.48865(8) 0.0721(8) Uani 1 1 d . . .
H3A H -0.1245 0.3006 0.4790 0.087 Uiso 1 1 calc R . .
H3B H 0.0496 0.4588 0.4869 0.087 Uiso 1 1 calc R . .
C4 C -0.2660(4) 0.5415(4) 0.46065(7) 0.0648(7) Uani 1 1 d . . .
H4 H -0.1959 0.6590 0.4585 0.078 Uiso 1 1 calc R . .
C5 C -0.3224(4) 0.4737(4) 0.41427(8) 0.0668(7) Uani 1 1 d . . .
H5 H -0.3940 0.3568 0.4167 0.080 Uiso 1 1 calc R . .
C6 C -0.4730(5) 0.5900(5) 0.38514(9) 0.0825(9) Uani 1 1 d . . .
H6A H -0.4511 0.7138 0.3922 0.099 Uiso 1 1 calc R . .
H6B H -0.6359 0.5601 0.3880 0.099 Uiso 1 1 calc R . .
C7 C -0.3836(5) 0.5461(5) 0.33882(8) 0.0820(9) Uani 1 1 d . A .
H7A H -0.4573 0.4404 0.3271 0.098 Uiso 1 1 calc R . .
H7B H -0.4114 0.6429 0.3181 0.098 Uiso 1 1 calc R . .
C8 C -0.1311(5) 0.5177(5) 0.34597(9) 0.0822(9) Uani 1 1 d . . .
H8 H -0.0562 0.6335 0.3441 0.099 Uiso 1 1 calc R A .
C9 C -0.0067(5) 0.3983(4) 0.31456(9) 0.0723(8) Uani 1 1 d . A .
H9 H 0.1539 0.3841 0.3250 0.087 Uiso 1 1 calc R . .
C10 C -0.0057(5) 0.4626(5) 0.26661(8) 0.0823(9) Uani 1 1 d . . .
H10A H -0.1567 0.4386 0.2534 0.099 Uiso 1 1 calc R A .
H10B H 0.0151 0.5897 0.2668 0.099 Uiso 1 1 calc R . .
C11 C 0.1762(5) 0.3833(6) 0.23702(9) 0.0864(9) Uani 1 1 d . A .
H11A H 0.1542 0.2563 0.2365 0.104 Uiso 1 1 calc R . .
H11B H 0.3271 0.4060 0.2505 0.104 Uiso 1 1 calc R . .
C12 C 0.1794(5) 0.4489(5) 0.18919(8) 0.0824(9) Uani 1 1 d . . .
H12A H 0.0342 0.4160 0.1748 0.099 Uiso 1 1 calc R A .
H12B H 0.1866 0.5768 0.1897 0.099 Uiso 1 1 calc R . .
C13 C 0.3748(5) 0.3816(6) 0.16114(9) 0.0872(10) Uani 1 1 d . A .
H13A H 0.3686 0.2536 0.1610 0.105 Uiso 1 1 calc R . .
H13B H 0.5198 0.4156 0.1754 0.105 Uiso 1 1 calc R . .
C14 C 0.3785(5) 0.4442(5) 0.11335(8) 0.0815(8) Uani 1 1 d . . .
H14A H 0.2368 0.4051 0.0987 0.098 Uiso 1 1 calc R A .
H14B H 0.3771 0.5722 0.1134 0.098 Uiso 1 1 calc R . .
C15 C 0.5802(5) 0.3835(6) 0.08590(9) 0.0864(9) Uani 1 1 d . A .
H15A H 0.5837 0.2555 0.0865 0.104 Uiso 1 1 calc R . .
H15B H 0.7217 0.4250 0.1002 0.104 Uiso 1 1 calc R . .
C16 C 0.5817(5) 0.4424(6) 0.03784(9) 0.0838(9) Uani 1 1 d . . .
H16A H 0.5774 0.5704 0.0373 0.101 Uiso 1 1 calc R A .
H16B H 0.4406 0.4004 0.0234 0.101 Uiso 1 1 calc R . .
C17 C 0.7856(5) 0.3818(6) 0.01035(9) 0.0875(10) Uani 1 1 d . A .
H17A H 0.9267 0.4243 0.0246 0.105 Uiso 1 1 calc R . .
H17B H 0.7903 0.2538 0.0110 0.105 Uiso 1 1 calc R . .
C18 C 0.7852(5) 0.4402(6) -0.03737(9) 0.0851(9) Uani 1 1 d . . .
H18A H 0.7759 0.5680 -0.0378 0.102 Uiso 1 1 calc R A .
H18B H 0.6451 0.3955 -0.0516 0.102 Uiso 1 1 calc R . .
C19 C 0.9884(6) 0.3857(6) -0.06560(9) 0.0882(9) Uani 1 1 d . A .
H19A H 1.1285 0.4305 -0.0514 0.106 Uiso 1 1 calc R . .
H19B H 0.9977 0.2579 -0.0652 0.106 Uiso 1 1 calc R . .
C20 C 0.9874(5) 0.4439(6) -0.11307(9) 0.0885(10) Uani 1 1 d . . .
H20A H 0.9797 0.5718 -0.1133 0.106 Uiso 1 1 calc R A .
H20B H 0.8456 0.4008 -0.1270 0.106 Uiso 1 1 calc R . .
C21 C 1.1861(6) 0.3894(6) -0.14220(9) 0.0897(10) Uani 1 1 d . A .
H21A H 1.3283 0.4339 -0.1287 0.108 Uiso 1 1 calc R . .
H21B H 1.1952 0.2616 -0.1419 0.108 Uiso 1 1 calc R . .
C22 C 1.1776(6) 0.4482(7) -0.18921(11) 0.1130(13) Uani 1 1 d . . .
H22A H 1.1686 0.5761 -0.1894 0.136 Uiso 1 1 calc R A .
H22B H 1.0350 0.4041 -0.2026 0.136 Uiso 1 1 calc R . .
C23 C 1.3755(8) 0.3940(9) -0.21869(12) 0.1433(19) Uani 1 1 d . A .
H23A H 1.5146 0.4529 -0.2090 0.215 Uiso 1 1 calc R . .
H23B H 1.3413 0.4260 -0.2492 0.215 Uiso 1 1 calc R . .
H23C H 1.3972 0.2686 -0.2167 0.215 Uiso 1 1 calc R . .
C24 C -0.070(2) 0.115(2) 0.3506(5) 0.113(4) Uani 0.700(5) 1 d PD A 1
H24A H 0.0391 0.1710 0.3711 0.135 Uiso 0.700(5) 1 calc PR A 1
H24B H -0.2110 0.0884 0.3668 0.135 Uiso 0.700(5) 1 calc PR A 1
O5 O 0.0265(9) -0.0410(6) 0.33280(16) 0.1349(15) Uani 0.700(5) 1 d PD A 1
C25 C 0.228(2) -0.0450(12) 0.3150(5) 0.144(4) Uani 0.700(5) 1 d PD A 1
H25A H 0.2637 -0.1638 0.3061 0.217 Uiso 0.700(5) 1 calc PR A 1
H25B H 0.3416 -0.0045 0.3363 0.217 Uiso 0.700(5) 1 calc PR A 1
H25C H 0.2294 0.0303 0.2890 0.217 Uiso 0.700(5) 1 calc PR A 1
C24' C -0.066(5) 0.090(7) 0.3444(15) 0.113(4) Uani 0.300(5) 1 d PD A 2
H24C H -0.1216 -0.0211 0.3323 0.135 Uiso 0.300(5) 1 calc PR A 2
H24D H -0.1475 0.1117 0.3722 0.135 Uiso 0.300(5) 1 calc PR A 2
O5' O 0.176(2) 0.0748(16) 0.3539(4) 0.1349(15) Uani 0.300(5) 1 d PD A 2
C25' C 0.308(6) 0.021(3) 0.3211(12) 0.144(4) Uani 0.300(5) 1 d PD A 2
H25D H 0.4508 -0.0242 0.3331 0.217 Uiso 0.300(5) 1 calc PR A 2
H25E H 0.3397 0.1183 0.3014 0.217 Uiso 0.300(5) 1 calc PR A 2
H25F H 0.2293 -0.0703 0.3046 0.217 Uiso 0.300(5) 1 calc PR 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 0.0181 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_publ_flag
C1 O2 C4 110.3(2) y
C8 O3 C5 109.69(19) y
C24' O4 C24 11(3) y
C24' O4 C9 124(2) y
C24 O4 C9 116.0(1) y
O1 C1 O2 120.4(3) y
O1 C1 C2 129.7(2) y
O2 C1 C2 109.9(2) y
C1 C2 C3 104.22(19) y
C1 C2 H2A 110.9 ?
C3 C2 H2A 110.9 ?
C1 C2 H2B 110.9 ?
C3 C2 H2B 110.9 ?
H2A C2 H2B 108.9 ?
C2 C3 C4 103.6(2) y
C2 C3 H3A 111 ?
C4 C3 H3A 111 ?
C2 C3 H3B 111 ?
C4 C3 H3B 111 ?
H3A C3 H3B 109 ?
O2 C4 C5 107.85(19) y
O2 C4 C3 104.79(19) y
C5 C4 C3 115.1(2) y
O2 C4 H4 109.6 ?
C5 C4 H4 109.6 ?
C3 C4 H4 109.6 ?
O3 C5 C6 106.0(2) y
O3 C5 C4 106.35(19) y
C6 C5 C4 116.6(2) y
O3 C5 H5 109.2 ?
C6 C5 H5 109.2 ?
C4 C5 H5 109.2 ?
C5 C6 C7 101.4(2) y
C5 C6 H6A 111.5 ?
C7 C6 H6A 111.5 ?
C5 C6 H6B 111.5 ?
C7 C6 H6B 111.5 ?
H6A C6 H6B 109.3 ?
C8 C7 C6 104.0(2) y
C8 C7 H7A 111 ?
C6 C7 H7A 111 ?
C8 C7 H7B 111 ?
C6 C7 H7B 111 ?
H7A C7 H7B 109 ?
O3 C8 C7 106.0(2) y
O3 C8 C9 110.7(3) y
C7 C8 C9 118.3(3) y
O3 C8 H8 107.1 ?
C7 C8 H8 107.1 ?
C9 C8 H8 107.1 ?
O4 C9 C8 109.8(3) y
O4 C9 C10 106.1(2) y
C8 C9 C10 113.9(3) y
O4 C9 H9 109 ?
C8 C9 H9 109 ?
C10 C9 H9 109 ?
C11 C10 C9 115.8(3) y
C11 C10 H10A 108.3 ?
C9 C10 H10A 108.3 ?
C11 C10 H10B 108.3 ?
C9 C10 H10B 108.3 ?
H10A C10 H10B 107.4 ?
C10 C11 C12 115.9(3) y
C10 C11 H11A 108.3 ?
C12 C11 H11A 108.3 ?
C10 C11 H11B 108.3 ?
C12 C11 H11B 108.3 ?
H11A C11 H11B 107.4 ?
C13 C12 C11 115.4(3) y
C13 C12 H12A 108.4 ?
C11 C12 H12A 108.4 ?
C13 C12 H12B 108.4 ?
C11 C12 H12B 108.4 ?
H12A C12 H12B 107.5 ?
C12 C13 C14 116.0(3) y
C12 C13 H13A 108.3 ?
C14 C13 H13A 108.3 ?
C12 C13 H13B 108.3 ?
C14 C13 H13B 108.3 ?
H13A C13 H13B 107.4 ?
C15 C14 C13 116.0(3) y
C15 C14 H14A 108.3 ?
C13 C14 H14A 108.3 ?
C15 C14 H14B 108.3 ?
C13 C14 H14B 108.3 ?
H14A C14 H14B 107.4 ?
C14 C15 C16 116.1(3) y
C14 C15 H15A 108.3 ?
C16 C15 H15A 108.3 ?
C14 C15 H15B 108.3 ?
C16 C15 H15B 108.3 ?
H15A C15 H15B 107.4 ?
C15 C16 C17 116.0(3) y
C15 C16 H16A 108.3 ?
C17 C16 H16A 108.3 ?
C15 C16 H16B 108.3 ?
C17 C16 H16B 108.3 ?
H16A C16 H16B 107.4 ?
C18 C17 C16 115.6(3) y
C18 C17 H17A 108.4 ?
C16 C17 H17A 108.4 ?
C18 C17 H17B 108.4 ?
C16 C17 H17B 108.4 ?
H17A C17 H17B 107.4 ?
C17 C18 C19 117.2(3) y
C17 C18 H18A 108 ?
C19 C18 H18A 108 ?
C17 C18 H18B 108 ?
C19 C18 H18B 108 ?
H18A C18 H18B 107.2 ?
C20 C19 C18 117.1(3) y
C20 C19 H19A 108 ?
C18 C19 H19A 108 ?
C20 C19 H19B 108 ?
C18 C19 H19B 108 ?
H19A C19 H19B 107.3 ?
C19 C20 C21 118.3(3) y
C19 C20 H20A 107.7 ?
C21 C20 H20A 107.7 ?
C19 C20 H20B 107.7 ?
C21 C20 H20B 107.7 ?
H20A C20 H20B 107.1 ?
C22 C21 C20 116.6(3) y
C22 C21 H21A 108.1 ?
C20 C21 H21A 108.1 ?
C22 C21 H21B 108.1 ?
C20 C21 H21B 108.1 ?
H21A C21 H21B 107.3 ?
C21 C22 C23 117.0(4) y
C21 C22 H22A 108 ?
C23 C22 H22A 108 ?
C21 C22 H22B 108 ?
C23 C22 H22B 108 ?
H22A C22 H22B 107.3 ?
C22 C23 H23A 109.5 ?
C22 C23 H23B 109.5 ?
H23A C23 H23B 109.5 ?
C22 C23 H23C 109.5 ?
H23A C23 H23C 109.5 ?
H23B C23 H23C 109.5 ?
O5 C24 O4 106.60(11) y
O5 C24 H24A 110.4 ?
O4 C24 H24A 110.4 ?
O5 C24 H24B 110.4 ?
O4 C24 H24B 110.4 ?
H24A C24 H24B 108.6 ?
C25 O5 C24 122.5(8) y
O5 C25 H25A 109.5 ?
O5 C25 H25B 109.5 ?
H25A C25 H25B 109.5 ?
O5 C25 H25C 109.5 ?
H25A C25 H25C 109.5 ?
H25B C25 H25C 109.5 ?
O4 C24' O5' 113(2) y
O4 C24' H24C 109 ?
O5' C24' H24C 109 ?
O4 C24' H24D 109 ?
O5' C24' H24D 109 ?
H24C C24' H24D 107.8 ?
C25' O5' C24' 117(2) y
O5' C25' H25D 109.5 ?
O5' C25' H25E 109.5 ?
H25D C25' H25E 109.5 ?
O5' C25' H25F 109.5 ?
H25D C25' H25F 109.5 ?
H25E C25' H25F 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C1 1.200(3) y
O2 C1 1.350(3) y
O2 C4 1.461(3) y
O3 C8 1.434(3) y
O3 C5 1.436(3) y
O4 C24' 1.415(16) y
O4 C24 1.415(8) y
O4 C9 1.450(4) y
C1 C2 1.496(4) y
C2 C3 1.499(4) y
C2 H2a 0.97 ?
C2 H2b 0.97 ?
C3 C4 1.514(4) y
C3 H3a 0.97 ?
C3 H3b 0.97 ?
C4 C5 1.507(3) y
C4 H4 0.98 ?
C5 C6 1.507(4) y
C5 H5 0.98 ?
C6 C7 1.514(4) y
C6 H6a 0.97 ?
C6 H6b 0.97 ?
C7 C8 1.485(4) y
C7 H7a 0.97 ?
C7 H7b 0.97 ?
C8 C9 1.489(4) y
C8 H8 0.98 ?
C9 C10 1.510(4) y
C9 H9 0.98 ?
C10 C11 1.501(4) y
C10 H10a 0.97 ?
C10 H10b 0.97 ?
C11 C12 1.510(4) y
C11 H11a 0.97 ?
C11 H11b 0.97 ?
C12 C13 1.498(4) y
C12 H12a 0.97 ?
C12 H12b 0.97 ?
C13 C14 1.501(4) y
C13 H13a 0.97 ?
C13 H13b 0.97 ?
C14 C15 1.499(4) y
C14 H14a 0.97 ?
C14 H14b 0.97 ?
C15 C16 1.500(4) y
C15 H15a 0.97 ?
C15 H15b 0.97 ?
C16 C17 1.509(4) y
C16 H16a 0.97 ?
C16 H16b 0.97 ?
C17 C18 1.489(4) y
C17 H17a 0.97 ?
C17 H17b 0.97 ?
C18 C19 1.505(4) y
C18 H18a 0.97 ?
C18 H18b 0.97 ?
C19 C20 1.481(4) y
C19 H19a 0.97 ?
C19 H19b 0.97 ?
C20 C21 1.500(4) y
C20 H20a 0.97 ?
C20 H20b 0.97 ?
C21 C22 1.471(4) y
C21 H21a 0.97 ?
C21 H21b 0.97 ?
C22 C23 1.503(5) y
C22 H22a 0.97 ?
C22 H22b 0.97 ?
C23 H23a 0.96 ?
C23 H23b 0.96 ?
C23 H23c 0.96 ?
C24 O5 1.410(18) y
C24 H24a 0.97 ?
C24 H24b 0.97 ?
O5 C25 1.281(8) y
C25 H25a 0.96 ?
C25 H25b 0.96 ?
C25 H25c 0.96 ?
C24' O5' 1.43(3) y
C24' H24c 0.97 ?
C24' H24d 0.97 ?
O5' C25' 1.308(16) y
C25' H25d 0.96 ?
C25' H25e 0.96 ?
C25' H25f 0.96 ?
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_publ_flag
C4 O2 C1 O1 177.6(3) y
C4 O2 C1 C2 -2.1(3) y
O1 C1 C2 C3 165.6(3) y
O2 C1 C2 C3 -14.8(3) y
C1 C2 C3 C4 24.7(3) y
C1 O2 C4 C5 141.1(2) y
C1 O2 C4 C3 18.0(3) y
C2 C3 C4 O2 -26.1(3) y
C2 C3 C4 C5 -144.4(2) y
C8 O3 C5 C6 -14.3(4) y
C8 O3 C5 C4 -139.1(3) y
O2 C4 C5 O3 -177.7(2) y
C3 C4 C5 O3 -61.2(3) y
O2 C4 C5 C6 64.3(3) y
C3 C4 C5 C6 -179.1(3) y
O3 C5 C6 C7 30.6(3) y
C4 C5 C6 C7 148.8(3) y
C5 C6 C7 C8 -35.4(4) y
C5 O3 C8 C7 -8.7(4) y
C5 O3 C8 C9 -138.2(3) y
C6 C7 C8 O3 27.9(4) y
C6 C7 C8 C9 152.9(3) y
C24' O4 C9 C8 -86.60(18) y
C24 O4 C9 C8 -77.8(6) y
C24' O4 C9 C10 149.90(17) y
C24 O4 C9 C10 158.8(5) y
O3 C8 C9 O4 67.0(3) y
C7 C8 C9 O4 -55.6(4) y
O3 C8 C9 C10 -174.2(2) y
C7 C8 C9 C10 63.2(4) y
O4 C9 C10 C11 -78.2(3) y
C8 C9 C10 C11 160.9(3) y
C9 C10 C11 C12 -179.3(3) y
C10 C11 C12 C13 174.6(3) y
C11 C12 C13 C14 179.3(3) y
C12 C13 C14 C15 177.3(3) y
C13 C14 C15 C16 178.7(3) y
C14 C15 C16 C17 179.7(3) y
C15 C16 C17 C18 179.7(3) y
C16 C17 C18 C19 178.7(3) y
C17 C18 C19 C20 180.0(3) y
C18 C19 C20 C21 -179.2(3) y
C19 C20 C21 C22 179.4(3) y
C20 C21 C22 C23 -179.9(4) y
C24' O4 C24 O5 15(9) y
C9 O4 C24 O5 -121.90(11) y
O4 C24 O5 C25 69.20(16) y
C24 O4 C24' O5' -88(13) y
C9 O4 C24' O5' -41(5) y
O4 C24' O5' C25' -68(5) y
