#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/19/2201916.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2201916
loop_
_publ_author_name
'Thomas C. Baddeley'
'Simon M. Clow'
'Philip J. Cox'
'Iain G. Davidson'
'Alison M. Murdoch'
'James L. Wardell'
_publ_section_title
;
 Disordered 2,2',3,3',4,6,6'-hepta-O-pivaloyl-α,α'-trehalose
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o753
_journal_page_last               o755
_journal_paper_doi               10.1107/S1600536803009474
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C47 H78 O18'
_chemical_formula_moiety         'C47 H78 O18'
_chemical_formula_sum            'C47 H78 O18'
_chemical_formula_weight         931.09
_chemical_name_common            'heptapivaloyl α,α-trehalose'
_chemical_name_systematic
;
2,2',3,3',4,6,6'-hepta-O-pivalato-α,α'-trehalose
;
_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                 102.5721(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.1855(3)
_cell_length_b                   10.6390(2)
_cell_length_c                   18.3343(4)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.47
_cell_volume                     2700.66(10)
_computing_cell_refinement       'DENZO and COLLECT'
_computing_data_collection
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al.,1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       'φ and ω scans to fill Ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enraf-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            45444
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.47
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.9828
_exptl_absorpt_correction_T_min  0.9537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multiple and symmetry-related data measurements via the program
SORTAV (Blessing, 1995, 1997)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lozenge
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.311
_refine_ls_extinction_coef       0.011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         5812
_refine_ls_number_restraints     199
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0782
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.1602P)²+1.3102P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2174
_refine_ls_wR_factor_ref         0.2337
_reflns_number_gt                4797
_reflns_number_total             5812
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cm6040.cif
_cod_data_source_block           I
_cod_depositor_comments
;
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 (2
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (154 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z 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 (2
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (154
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 (3
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (302
times).

'_geom_torsion_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (121
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 (4 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2201916
_cod_database_fobs_code          2201916
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
O1 0.7142(2) 0.7414(3) 0.14034(16) 0.0323(7) Uani d U 1 . . O
O2 0.5326(2) 0.7820(3) 0.16472(18) 0.0338(7) Uani d U 1 . . O
O3 0.3935(3) 0.6784(5) 0.1442(4) 0.0859(18) Uani d U 1 . . O
O4 0.5614(2) 0.7130(3) 0.31776(17) 0.0325(7) Uani d U 1 . . O
O5 0.7140(2) 0.5342(3) 0.18155(19) 0.0388(7) Uani d U 1 . . O
O6 0.6377(4) 0.8739(6) 0.3812(3) 0.095(2) Uani d U 1 . . O
O7 0.7669(2) 0.6335(4) 0.37633(18) 0.0407(8) Uani d U 1 . . O
O8 0.6878(4) 0.5175(7) 0.4445(3) 0.0897(18) Uani d U 1 . . O
O9 0.7859(2) 0.3501(3) 0.2919(2) 0.0485(9) Uani d U 1 . . O
O10 0.9239(3) 0.2564(5) 0.3388(3) 0.0692(13) Uani d U 1 . . O
O2' 0.9069(2) 0.8168(3) 0.16592(17) 0.0368(7) Uani d U 1 . . O
O3' 0.9823(4) 0.6473(5) 0.1352(2) 0.0791(16) Uani d U 1 . . O
O4' 0.8905(2) 1.0310(4) 0.07390(18) 0.0416(8) Uani d U 1 . . O
O5' 0.7029(2) 0.7376(3) 0.01133(17) 0.0365(7) Uani d U 1 . . O
O6' 0.8608(3) 1.1599(5) 0.1630(3) 0.0709(14) Uani d U 1 . . O
O7' 0.6945(4) 1.0835(5) 0.0010(3) 0.0786(15) Uani d U 1 . . O
H7' 0.6713 1.1024 -0.0438 0.094 Uiso calc R 1 . . H
O9' 0.6317(2) 0.8403(4) -0.13204(18) 0.0419(8) Uani d U 1 . . O
O10' 0.4893(3) 0.8760(4) -0.2097(2) 0.0523(10) Uani d U 1 . . O
C1 0.6569(3) 0.6347(5) 0.1484(2) 0.0341(9) Uani d U 1 . . C
H1A 0.6198 0.6082 0.0979 0.041 Uiso calc R 1 . . H
C2 0.5860(3) 0.6720(4) 0.1963(2) 0.0307(9) Uani d U 1 . . C
H2A 0.5396 0.6013 0.1964 0.037 Uiso calc R 1 . . H
C3 0.6365(3) 0.7003(4) 0.2757(2) 0.0291(8) Uani d U 1 . . C
H3A 0.6738 0.7804 0.2778 0.035 Uiso calc R 1 . . H
C4 0.7035(3) 0.5931(4) 0.3073(2) 0.0330(9) Uani d U 1 . . C
H4A 0.6661 0.5166 0.3154 0.040 Uiso calc R 1 . . H
C5 0.7711(3) 0.5646(4) 0.2541(3) 0.0366(10) Uani d U 1 . . C
H5A 0.8095 0.6420 0.2496 0.044 Uiso calc R 1 . . H
C6 0.4370(4) 0.7738(5) 0.1400(3) 0.0480(12) Uani d U 1 . . C
C7 0.3908(4) 0.8953(6) 0.1077(4) 0.0510(13) Uani d U 1 . . C
C8 0.2936(5) 0.9037(9) 0.1286(4) 0.0697(18) Uani d U 1 . . C
H8A 0.3028 0.9066 0.1831 0.084 Uiso calc R 1 . . H
H8B 0.2547 0.8299 0.1093 0.084 Uiso calc R 1 . . H
H8C 0.2601 0.9800 0.1069 0.084 Uiso calc R 1 . . H
C9 0.3736(5) 0.8889(7) 0.0222(4) 0.0662(17) Uani d U 1 . . C
H9A 0.3335 0.8155 0.0040 0.079 Uiso calc R 1 . . H
H9B 0.4357 0.8817 0.0074 0.079 Uiso calc R 1 . . H
H9C 0.3405 0.9655 0.0005 0.079 Uiso calc R 1 . . H
C10 0.4530(5) 1.0103(7) 0.1353(6) 0.083(2) Uani d U 1 . . C
H10A 0.4645 1.0149 0.1899 0.099 Uiso calc R 1 . . H
H10B 0.4194 1.0865 0.1135 0.099 Uiso calc R 1 . . H
H10C 0.5149 1.0033 0.1201 0.099 Uiso calc R 1 . . H
C11 0.5675(4) 0.8081(5) 0.3659(3) 0.0425(11) Uani d U 1 . . C
C12 0.4819(4) 0.8150(5) 0.4036(3) 0.0442(11) Uani d U 1 . . C
C13 0.4973(7) 0.9324(8) 0.4537(5) 0.080(2) Uani d U 1 . . C
H13A 0.4435 0.9408 0.4791 0.097 Uiso calc R 1 . . H
H13B 0.5001 1.0071 0.4230 0.097 Uiso calc R 1 . . H
H13C 0.5580 0.9242 0.4910 0.097 Uiso calc R 1 . . H
C14 0.4815(8) 0.6963(8) 0.4482(6) 0.095(3) Uani d U 1 . . C
H14A 0.4707 0.6239 0.4143 0.113 Uiso calc R 1 . . H
H14B 0.4296 0.7005 0.4758 0.113 Uiso calc R 1 . . H
H14C 0.5437 0.6870 0.4835 0.113 Uiso calc R 1 . . H
C15 0.3910(5) 0.8252(12) 0.3461(5) 0.097(3) Uani d U 1 . . C
H15A 0.3820 0.7490 0.3154 0.116 Uiso calc R 1 . . H
H15B 0.3945 0.8985 0.3144 0.116 Uiso calc R 1 . . H
H15C 0.3365 0.8350 0.3706 0.116 Uiso calc R 1 . . H
C16 0.7530(4) 0.5863(6) 0.4416(3) 0.0487(12) Uani d U 1 A . C
C17 0.8293(4) 0.6325(7) 0.5069(3) 0.0627(17) Uani d DU 1 . . C
C18 0.7842(13) 0.632(2) 0.5737(8) 0.096(6) Uiso d PDU 0.488(19) A 1 C
H18A 0.7149 0.6484 0.5578 0.115 Uiso calc PR 0.488(19) A 1 H
H18B 0.8144 0.6966 0.6091 0.115 Uiso calc PR 0.488(19) A 1 H
H18C 0.7940 0.5491 0.5980 0.115 Uiso calc PR 0.488(19) A 1 H
C19 0.9028(13) 0.5285(17) 0.5077(12) 0.105(7) Uiso d PDU 0.488(19) A 1 C
H19A 0.9257 0.4982 0.5590 0.126 Uiso calc PR 0.488(19) A 1 H
H19B 0.9574 0.5611 0.4887 0.126 Uiso calc PR 0.488(19) A 1 H
H19C 0.8725 0.4590 0.4760 0.126 Uiso calc PR 0.488(19) A 1 H
C20 0.8723(16) 0.7568(14) 0.4923(13) 0.111(8) Uiso d PDU 0.488(19) A 1 C
H20A 0.9428 0.7492 0.5019 0.134 Uiso calc PR 0.488(19) A 1 H
H20B 0.8548 0.8209 0.5254 0.134 Uiso calc PR 0.488(19) A 1 H
H20C 0.8474 0.7813 0.4401 0.134 Uiso calc PR 0.488(19) A 1 H
C18' 0.8185(13) 0.5609(16) 0.5761(8) 0.093(6) Uiso d PDU 0.512(19) A 2 C
H18D 0.8800 0.5620 0.6129 0.112 Uiso calc PR 0.512(19) A 2 H
H18E 0.8001 0.4738 0.5626 0.112 Uiso calc PR 0.512(19) A 2 H
H18F 0.7684 0.6007 0.5976 0.112 Uiso calc PR 0.512(19) A 2 H
C19' 0.9275(10) 0.616(2) 0.4902(11) 0.113(7) Uiso d PDU 0.512(19) A 2 C
H19D 0.9652 0.5567 0.5261 0.135 Uiso calc PR 0.512(19) A 2 H
H19E 0.9607 0.6972 0.4942 0.135 Uiso calc PR 0.512(19) A 2 H
H19F 0.9208 0.5828 0.4394 0.135 Uiso calc PR 0.512(19) A 2 H
C20' 0.8075(15) 0.7709(12) 0.5160(12) 0.108(7) Uiso d PDU 0.512(19) A 2 C
H20D 0.7461 0.7791 0.5317 0.130 Uiso calc PR 0.512(19) A 2 H
H20E 0.8031 0.8143 0.4682 0.130 Uiso calc PR 0.512(19) A 2 H
H20F 0.8594 0.8085 0.5538 0.130 Uiso calc PR 0.512(19) A 2 H
C21 0.8395(4) 0.4592(5) 0.2792(4) 0.0475(13) Uani d U 1 . . C
H21A 0.8766 0.4408 0.2406 0.057 Uiso calc R 1 . . H
H21B 0.8856 0.4828 0.3259 0.057 Uiso calc R 1 . . H
C22 0.8379(4) 0.2530(6) 0.3212(4) 0.0543(13) Uani d U 1 . . C
C23 0.7740(5) 0.1426(7) 0.3333(4) 0.0628(15) Uani d U 1 . . C
C24 0.8306(5) 0.0256(7) 0.3374(5) 0.0755(19) Uani d U 1 . . C
H24A 0.8876 0.0317 0.3785 0.091 Uiso calc R 1 . . H
H24B 0.8512 0.0131 0.2902 0.091 Uiso calc R 1 . . H
H24C 0.7907 -0.0456 0.3462 0.091 Uiso calc R 1 . . H
C25 0.6838(5) 0.1330(7) 0.2686(4) 0.0697(17) Uani d U 1 . . C
H25A 0.6434 0.0627 0.2781 0.084 Uiso calc R 1 . . H
H25B 0.7040 0.1189 0.2215 0.084 Uiso calc R 1 . . H
H25C 0.6468 0.2113 0.2654 0.084 Uiso calc R 1 . . H
C26 0.7512(7) 0.1682(7) 0.4059(4) 0.079(2) Uani d U 1 . . C
H26A 0.8112 0.1722 0.4444 0.095 Uiso calc R 1 . . H
H26B 0.7102 0.1008 0.4182 0.095 Uiso calc R 1 . . H
H26C 0.7171 0.2486 0.4039 0.095 Uiso calc R 1 . . H
C1' 0.7650(3) 0.7228(5) 0.0822(2) 0.0348(9) Uani d U 1 . . C
H1B 0.7928 0.6361 0.0863 0.042 Uiso calc R 1 . . H
C2' 0.8466(3) 0.8183(5) 0.0922(2) 0.0360(10) Uani d U 1 . . C
H2B 0.8875 0.7984 0.0556 0.043 Uiso calc R 1 . . H
C3' 0.8093(4) 0.9511(5) 0.0782(3) 0.0389(10) Uani d U 1 . . C
H3B 0.7787 0.9795 0.1196 0.047 Uiso calc R 1 . . H
C4' 0.7380(4) 0.9595(5) 0.0046(3) 0.0494(12) Uani d U 1 . . C
H4B 0.7714 0.9476 -0.0377 0.059 Uiso calc R 1 . . H
C5' 0.6590(3) 0.8600(5) 0.0014(3) 0.0407(10) Uani d U 1 . . C
H5B 0.6261 0.8757 0.0435 0.049 Uiso calc R 1 . . H
C6' 0.9788(4) 0.7328(6) 0.1782(3) 0.0475(12) Uani d U 1 . . C
C7' 1.0517(4) 0.7576(6) 0.2509(3) 0.0496(12) Uani d U 1 . . C
C8' 1.0040(5) 0.7559(8) 0.3157(3) 0.0641(17) Uani d U 1 . . C
H8D 0.9764 0.6725 0.3199 0.077 Uiso calc R 1 . . H
H8E 0.9524 0.8190 0.3081 0.077 Uiso calc R 1 . . H
H8F 1.0517 0.7751 0.3616 0.077 Uiso calc R 1 . . H
C9' 1.1320(7) 0.6618(11) 0.2596(5) 0.102(3) Uani d U 1 . . C
H9D 1.1055 0.5775 0.2628 0.122 Uiso calc R 1 . . H
H9E 1.1806 0.6796 0.3052 0.122 Uiso calc R 1 . . H
H9F 1.1621 0.6663 0.2163 0.122 Uiso calc R 1 . . H
C10' 1.0956(5) 0.8912(8) 0.2470(4) 0.0727(19) Uani d U 1 . . C
H10D 1.1436 0.9077 0.2931 0.087 Uiso calc R 1 . . H
H10E 1.0441 0.9542 0.2411 0.087 Uiso calc R 1 . . H
H10F 1.1266 0.8956 0.2042 0.087 Uiso calc R 1 . . H
C11' 0.9055(4) 1.1359(6) 0.1166(3) 0.0473(12) Uani d U 1 . . C
C12' 0.9833(4) 1.2188(5) 0.0972(3) 0.0588(15) Uani d DU 1 . . C
C13' 1.0242(8) 1.3007(12) 0.1634(7) 0.176(7) Uani d DU 1 . . C
H13D 1.0544 1.2479 0.2058 0.211 Uiso calc R 1 . . H
H13E 0.9722 1.3503 0.1767 0.211 Uiso calc R 1 . . H
H13F 1.0727 1.3574 0.1507 0.211 Uiso calc R 1 . . H
C14' 1.0635(4) 1.1436(6) 0.0766(3) 0.0499(12) Uani d DU 1 . . C
H14D 1.0370 1.0898 0.0336 0.060 Uiso calc R 1 . . H
H14E 1.0944 1.0913 0.1191 0.060 Uiso calc R 1 . . H
H14F 1.1114 1.2009 0.0636 0.060 Uiso calc R 1 . . H
C15' 0.9351(6) 1.2964(10) 0.0313(7) 0.148(5) Uani d DU 1 . . C
H15D 0.9087 1.2410 -0.0108 0.178 Uiso calc R 1 . . H
H15E 0.9824 1.3535 0.0174 0.178 Uiso calc R 1 . . H
H15F 0.8827 1.3455 0.0444 0.178 Uiso calc R 1 . . H
C21' 0.5841(4) 0.8600(6) -0.0703(3) 0.0458(12) Uani d U 1 . . C
H21C 0.5366 0.7922 -0.0693 0.055 Uiso calc R 1 . . H
H21D 0.5494 0.9414 -0.0764 0.055 Uiso calc R 1 . . H
C22' 0.5747(3) 0.8519(5) -0.2007(3) 0.0369(9) Uani d U 1 . . C
C23' 0.6279(4) 0.8337(6) -0.2627(3) 0.0503(13) Uani d U 1 . . C
C24' 0.5545(7) 0.8239(16) -0.3362(4) 0.118(4) Uani d U 1 . . C
H24D 0.5170 0.9019 -0.3452 0.141 Uiso calc R 1 . . H
H24E 0.5110 0.7531 -0.3340 0.141 Uiso calc R 1 . . H
H24F 0.5881 0.8103 -0.3769 0.141 Uiso calc R 1 . . H
C25' 0.6864(9) 0.7126(11) -0.2500(5) 0.106(3) Uani d U 1 . . C
H25D 0.6426 0.6409 -0.2520 0.128 Uiso calc R 1 . . H
H25E 0.7306 0.7156 -0.2008 0.128 Uiso calc R 1 . . H
H25F 0.7236 0.7036 -0.2888 0.128 Uiso calc R 1 . . H
C26' 0.6943(12) 0.9452(13) -0.2626(8) 0.159(6) Uani d U 1 . . C
H26D 0.6561 1.0227 -0.2698 0.191 Uiso calc R 1 . . H
H26E 0.7287 0.9360 -0.3033 0.191 Uiso calc R 1 . . H
H26F 0.7411 0.9490 -0.2147 0.191 Uiso calc R 1 . . H
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_publ_flag
C1 O1 C1' 111.1(3) y
C6 O2 C2 119.2(4) n
C11 O4 C3 118.3(3) n
C1 O5 C5 112.8(3) n
C16 O7 C4 118.7(4) n
C22 O9 C21 115.6(4) n
C6' O2' C2' 116.3(4) n
C11' O4' C3' 118.7(4) n
C1' O5' C5' 112.6(3) n
C4' O7' H7' 109.5 n
C22' O9' C21' 115.4(4) n
O5 C1 O1 111.4(3) n
O5 C1 C2 110.0(3) n
O1 C1 C2 108.3(4) n
O5 C1 H1A 109.0 n
O1 C1 H1A 109.0 n
C2 C1 H1A 109.0 n
O2 C2 C3 108.9(3) n
O2 C2 C1 109.5(3) n
C3 C2 C1 112.0(3) n
O2 C2 H2A 108.8 n
C3 C2 H2A 108.8 n
C1 C2 H2A 108.8 n
O4 C3 C2 106.4(3) n
O4 C3 C4 109.9(3) n
C2 C3 C4 110.2(3) n
O4 C3 H3A 110.1 n
C2 C3 H3A 110.1 n
C4 C3 H3A 110.1 n
O7 C4 C3 109.2(4) n
O7 C4 C5 104.9(3) n
C3 C4 C5 109.4(4) n
O7 C4 H4A 111.1 n
C3 C4 H4A 111.1 n
C5 C4 H4A 111.1 n
O5 C5 C21 108.3(4) n
O5 C5 C4 109.1(4) n
C21 C5 C4 113.9(4) n
O5 C5 H5A 108.4 n
C21 C5 H5A 108.4 n
C4 C5 H5A 108.4 n
O3 C6 O2 122.2(5) n
O3 C6 C7 124.4(5) n
O2 C6 C7 113.4(4) n
C6 C7 C8 107.0(5) n
C6 C7 C10 112.7(5) n
C8 C7 C10 111.2(6) n
C6 C7 C9 108.8(5) n
C8 C7 C9 108.0(5) n
C10 C7 C9 109.0(6) n
C7 C8 H8A 109.5 n
C7 C8 H8B 109.5 n
H8A C8 H8B 109.5 n
C7 C8 H8C 109.5 n
H8A C8 H8C 109.5 n
H8B C8 H8C 109.5 n
C7 C9 H9A 109.5 n
C7 C9 H9B 109.5 n
H9A C9 H9B 109.5 n
C7 C9 H9C 109.5 n
H9A C9 H9C 109.5 n
H9B C9 H9C 109.5 n
C7 C10 H10A 109.5 n
C7 C10 H10B 109.5 n
H10A C10 H10B 109.5 n
C7 C10 H10C 109.5 n
H10A C10 H10C 109.5 n
H10B C10 H10C 109.5 n
O6 C11 O4 121.9(4) n
O6 C11 C12 124.7(5) n
O4 C11 C12 113.2(4) n
C15 C12 C14 110.0(8) n
C15 C12 C11 109.7(5) n
C14 C12 C11 107.7(5) n
C15 C12 C13 110.8(6) n
C14 C12 C13 112.0(6) n
C11 C12 C13 106.7(5) n
C12 C13 H13A 109.5 n
C12 C13 H13B 109.5 n
H13A C13 H13B 109.5 n
C12 C13 H13C 109.5 n
H13A C13 H13C 109.5 n
H13B C13 H13C 109.5 n
C12 C14 H14A 109.5 n
C12 C14 H14B 109.5 n
H14A C14 H14B 109.5 n
C12 C14 H14C 109.5 n
H14A C14 H14C 109.5 n
H14B C14 H14C 109.5 n
C12 C15 H15A 109.5 n
C12 C15 H15B 109.5 n
H15A C15 H15B 109.5 n
C12 C15 H15C 109.5 n
H15A C15 H15C 109.5 n
H15B C15 H15C 109.5 n
O8 C16 O7 122.2(5) n
O8 C16 C17 126.5(5) y
O7 C16 C17 111.3(5) n
C18 C17 C19' 138.2(12) n
C18 C17 C20 114.4(9) n
C19' C17 C20 68.7(10) n
C18 C17 C16 106.7(9) n
C19' C17 C16 109.6(9) n
C20 C17 C16 113.1(10) n
C18 C17 C18' 34.4(9) n
C19' C17 C18' 112.3(8) n
C20 C17 C18' 135.2(12) n
C16 C17 C18' 108.4(9) n
C18 C17 C19 113.7(8) n
C19' C17 C19 41.4(10) n
C20 C17 C19 109.8(8) n
C16 C17 C19 98.2(10) n
C18' C17 C19 79.6(9) n
C18 C17 C20' 77.5(10) n
C19' C17 C20' 110.8(9) n
C20 C17 C20' 43.0(9) n
C16 C17 C20' 105.9(10) n
C18' C17 C20' 109.6(8) n
C19 C17 C20' 149.3(12) n
C17 C18 H18A 109.5 n
C17 C18 H18B 109.5 n
H18A C18 H18B 109.5 n
C17 C18 H18C 109.5 n
H18A C18 H18C 109.5 n
H18B C18 H18C 109.5 n
C17 C19 H19A 109.5 n
C17 C19 H19B 109.5 n
H19A C19 H19B 109.5 n
C17 C19 H19C 109.5 n
H19A C19 H19C 109.5 n
H19B C19 H19C 109.5 n
C17 C20 H20A 109.5 n
C17 C20 H20B 109.5 n
H20A C20 H20B 109.5 n
C17 C20 H20C 109.5 n
H20A C20 H20C 109.5 n
H20B C20 H20C 109.5 n
C17 C18' H18D 109.5 n
C17 C18' H18E 109.5 n
H18D C18' H18E 109.5 n
C17 C18' H18F 109.5 n
H18D C18' H18F 109.5 n
H18E C18' H18F 109.5 n
C17 C19' H19D 109.5 n
C17 C19' H19E 109.5 n
H19D C19' H19E 109.5 n
C17 C19' H19F 109.5 n
H19D C19' H19F 109.5 n
H19E C19' H19F 109.5 n
C17 C20' H20D 109.5 n
C17 C20' H20E 109.5 n
H20D C20' H20E 109.5 n
C17 C20' H20F 109.5 n
H20D C20' H20F 109.5 n
H20E C20' H20F 109.5 n
O9 C21 C5 109.1(4) n
O9 C21 H21A 109.9 n
C5 C21 H21A 109.9 n
O9 C21 H21B 109.9 n
C5 C21 H21B 109.9 n
H21A C21 H21B 108.3 n
O10 C22 O9 122.5(6) n
O10 C22 C23 126.0(5) n
O9 C22 C23 111.4(5) n
C26 C23 C24 109.7(7) n
C26 C23 C22 104.1(6) y
C24 C23 C22 108.8(5) n
C26 C23 C25 113.6(6) n
C24 C23 C25 109.5(6) n
C22 C23 C25 111.0(5) n
C23 C24 H24A 109.5 n
C23 C24 H24B 109.5 n
H24A C24 H24B 109.5 n
C23 C24 H24C 109.5 n
H24A C24 H24C 109.5 n
H24B C24 H24C 109.5 n
C23 C25 H25A 109.5 n
C23 C25 H25B 109.5 n
H25A C25 H25B 109.5 n
C23 C25 H25C 109.5 n
H25A C25 H25C 109.5 n
H25B C25 H25C 109.5 n
C23 C26 H26A 109.5 n
C23 C26 H26B 109.5 n
H26A C26 H26B 109.5 n
C23 C26 H26C 109.5 n
H26A C26 H26C 109.5 n
H26B C26 H26C 109.5 n
O5' C1' O1 111.0(3) n
O5' C1' C2' 110.0(4) n
O1 C1' C2' 108.2(3) n
O5' C1' H1B 109.2 n
O1 C1' H1B 109.2 n
C2' C1' H1B 109.2 n
O2' C2' C3' 106.6(4) n
O2' C2' C1' 112.9(4) n
C3' C2' C1' 112.0(4) n
O2' C2' H2B 108.4 n
C3' C2' H2B 108.4 n
C1' C2' H2B 108.4 n
O4' C3' C4' 107.7(4) n
O4' C3' C2' 107.8(4) n
C4' C3' C2' 110.5(4) n
O4' C3' H3B 110.3 n
C4' C3' H3B 110.3 n
C2' C3' H3B 110.3 n
O7' C4' C3' 106.9(5) n
O7' C4' C5' 109.0(5) n
C3' C4' C5' 109.7(4) n
O7' C4' H4B 110.4 n
C3' C4' H4B 110.4 n
C5' C4' H4B 110.4 n
O5' C5' C21' 108.4(4) n
O5' C5' C4' 109.2(4) n
C21' C5' C4' 114.0(4) n
O5' C5' H5B 108.4 n
C21' C5' H5B 108.4 n
C4' C5' H5B 108.4 n
O3' C6' O2' 121.9(5) n
O3' C6' C7' 125.7(5) n
O2' C6' C7' 112.4(4) n
C8' C7' C9' 111.8(6) n
C8' C7' C6' 110.8(5) n
C9' C7' C6' 109.2(5) n
C8' C7' C10' 107.6(6) n
C9' C7' C10' 108.7(6) n
C6' C7' C10' 108.6(5) n
C7' C8' H8D 109.5 n
C7' C8' H8E 109.5 n
H8D C8' H8E 109.5 n
C7' C8' H8F 109.5 n
H8D C8' H8F 109.5 n
H8E C8' H8F 109.5 n
C7' C9' H9D 109.5 n
C7' C9' H9E 109.5 n
H9D C9' H9E 109.5 n
C7' C9' H9F 109.5 n
H9D C9' H9F 109.5 n
H9E C9' H9F 109.5 n
C7' C10' H10D 109.5 n
C7' C10' H10E 109.5 n
H10D C10' H10E 109.5 n
C7' C10' H10F 109.5 n
H10D C10' H10F 109.5 n
H10E C10' H10F 109.5 n
O6' C11' O4' 123.2(5) n
O6' C11' C12' 124.7(5) n
O4' C11' C12' 112.1(4) n
C15' C12' C13' 111.0(8) n
C15' C12' C14' 109.1(5) n
C13' C12' C14' 109.3(5) n
C15' C12' C11' 106.4(5) n
C13' C12' C11' 108.8(5) n
C14' C12' C11' 112.3(4) n
C12' C13' H13D 109.5 n
C12' C13' H13E 109.5 n
H13D C13' H13E 109.5 n
C12' C13' H13F 109.5 n
H13D C13' H13F 109.5 n
H13E C13' H13F 109.5 n
C12' C14' H14D 109.5 n
C12' C14' H14E 109.5 n
H14D C14' H14E 109.5 n
C12' C14' H14F 109.5 n
H14D C14' H14F 109.5 n
H14E C14' H14F 109.5 n
C12' C15' H15D 109.5 n
C12' C15' H15E 109.5 n
H15D C15' H15E 109.5 n
C12' C15' H15F 109.5 n
H15D C15' H15F 109.5 n
H15E C15' H15F 109.5 n
O9' C21' C5' 108.8(4) n
O9' C21' H21C 109.9 n
C5' C21' H21C 109.9 n
O9' C21' H21D 109.9 n
C5' C21' H21D 109.9 n
H21C C21' H21D 108.3 n
O10' C22' O9' 121.7(4) n
O10' C22' C23' 124.9(4) n
O9' C22' C23' 113.3(4) n
C22' C23' C26' 108.2(6) n
C22' C23' C24' 108.6(5) n
C26' C23' C24' 111.2(9) n
C22' C23' C25' 109.8(5) n
C26' C23' C25' 110.1(8) n
C24' C23' C25' 108.9(8) n
C23' C24' H24D 109.5 n
C23' C24' H24E 109.5 n
H24D C24' H24E 109.5 n
C23' C24' H24F 109.5 n
H24D C24' H24F 109.5 n
H24E C24' H24F 109.5 n
C23' C25' H25D 109.5 n
C23' C25' H25E 109.5 n
H25D C25' H25E 109.5 n
C23' C25' H25F 109.5 n
H25D C25' H25F 109.5 n
H25E C25' H25F 109.5 n
C23' C26' H26D 109.5 n
C23' C26' H26E 109.5 n
H26D C26' H26E 109.5 n
C23' C26' H26F 109.5 n
H26D C26' H26F 109.5 n
H26E C26' H26F 109.5 n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C1 . 1.423(5) y
O1 C1' . 1.424(5) y
O2 C6 . 1.336(6) n
O2 C2 . 1.445(5) n
O3 C6 . 1.199(7) n
O4 C11 . 1.333(6) n
O4 C3 . 1.451(5) n
O5 C1 . 1.398(6) n
O5 C5 . 1.436(6) n
O6 C11 . 1.200(7) n
O7 C16 . 1.351(6) n
O7 C4 . 1.450(6) n
O8 C16 . 1.190(8) n
O9 C22 . 1.315(7) n
O9 C21 . 1.434(6) n
O10 C22 . 1.193(7) n
O2' C6' . 1.338(6) n
O2' C2' . 1.434(5) n
O3' C6' . 1.213(7) n
O4' C11' . 1.353(7) n
O4' C3' . 1.447(6) n
O5' C1' . 1.411(6) n
O5' C5' . 1.439(6) n
O6' C11' . 1.195(6) n
O7' C4' . 1.452(8) n
O7' H7' . 0.8400 n
O9' C22' . 1.345(6) n
O9' C21' . 1.454(6) n
O10' C22' . 1.214(6) n
C1 C2 . 1.525(6) n
C1 H1A . 1.0000 n
C2 C3 . 1.506(6) n
C2 H2A . 1.0000 n
C3 C4 . 1.517(6) n
C3 H3A . 1.0000 n
C4 C5 . 1.539(6) n
C4 H4A . 1.0000 n
C5 C21 . 1.489(7) n
C5 H5A . 1.0000 n
C6 C7 . 1.511(8) n
C7 C8 . 1.513(8) n
C7 C10 . 1.528(9) n
C7 C9 . 1.536(9) n
C8 H8A . 0.9800 n
C8 H8B . 0.9800 n
C8 H8C . 0.9800 n
C9 H9A . 0.9800 n
C9 H9B . 0.9800 n
C9 H9C . 0.9800 n
C10 H10A . 0.9800 n
C10 H10B . 0.9800 n
C10 H10C . 0.9800 n
C11 C12 . 1.524(7) n
C12 C15 . 1.480(10) n
C12 C14 . 1.506(9) n
C12 C13 . 1.537(9) n
C13 H13A . 0.9800 n
C13 H13B . 0.9800 n
C13 H13C . 0.9800 n
C14 H14A . 0.9800 n
C14 H14B . 0.9800 n
C14 H14C . 0.9800 n
C15 H15A . 0.9800 n
C15 H15B . 0.9800 n
C15 H15C . 0.9800 n
C16 C17 . 1.511(9) n
C17 C18 . 1.500(10) n
C17 C19' . 1.501(11) n
C17 C20 . 1.505(11) n
C17 C18' . 1.515(10) n
C17 C19 . 1.518(10) n
C17 C20' . 1.521(11) n
C18 H18A . 0.9800 n
C18 H18B . 0.9800 n
C18 H18C . 0.9800 n
C19 H19A . 0.9800 n
C19 H19B . 0.9800 n
C19 H19C . 0.9800 n
C20 H20A . 0.9800 n
C20 H20B . 0.9800 n
C20 H20C . 0.9800 n
C18' H18D . 0.9800 n
C18' H18E . 0.9800 n
C18' H18F . 0.9800 n
C19' H19D . 0.9800 n
C19' H19E . 0.9800 n
C19' H19F . 0.9800 n
C20' H20D . 0.9800 n
C20' H20E . 0.9800 n
C20' H20F . 0.9800 n
C21 H21A . 0.9900 n
C21 H21B . 0.9900 n
C22 C23 . 1.528(9) n
C23 C26 . 1.463(11) n
C23 C24 . 1.474(10) n
C23 C25 . 1.547(10) n
C24 H24A . 0.9800 n
C24 H24B . 0.9800 n
C24 H24C . 0.9800 n
C25 H25A . 0.9800 n
C25 H25B . 0.9800 n
C25 H25C . 0.9800 n
C26 H26A . 0.9800 n
C26 H26B . 0.9800 n
C26 H26C . 0.9800 n
C1' C2' . 1.521(6) n
C1' H1B . 1.0000 n
C2' C3' . 1.512(7) n
C2' H2B . 1.0000 n
C3' C4' . 1.502(7) n
C3' H3B . 1.0000 n
C4' C5' . 1.533(7) n
C4' H4B . 1.0000 n
C5' C21' . 1.499(7) n
C5' H5B . 1.0000 n
C6' C7' . 1.521(8) n
C7' C8' . 1.489(8) n
C7' C9' . 1.510(9) n
C7' C10' . 1.560(10) n
C8' H8D . 0.9800 n
C8' H8E . 0.9800 n
C8' H8F . 0.9800 n
C9' H9D . 0.9800 n
C9' H9E . 0.9800 n
C9' H9F . 0.9800 n
C10' H10D . 0.9800 n
C10' H10E . 0.9800 n
C10' H10F . 0.9800 n
C11' C12' . 1.513(7) n
C12' C15' . 1.500(8) n
C12' C13' . 1.504(7) n
C12' C14' . 1.506(6) n
C13' H13D . 0.9800 n
C13' H13E . 0.9800 n
C13' H13F . 0.9800 n
C14' H14D . 0.9800 n
C14' H14E . 0.9800 n
C14' H14F . 0.9800 n
C15' H15D . 0.9800 n
C15' H15E . 0.9800 n
C15' H15F . 0.9800 n
C21' H21C . 0.9900 n
C21' H21D . 0.9900 n
C22' C23' . 1.509(7) n
C23' C26' . 1.515(12) n
C23' C24' . 1.516(10) n
C23' C25' . 1.522(11) n
C24' H24D . 0.9800 n
C24' H24E . 0.9800 n
C24' H24F . 0.9800 n
C25' H25D . 0.9800 n
C25' H25E . 0.9800 n
C25' H25F . 0.9800 n
C26' H26D . 0.9800 n
C26' H26E . 0.9800 n
C26' H26F . 0.9800 n
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O7' H7' O3 2_655 .84 2.04 2.868(8) 169
C2 H2A O10' 2_645 1.00 2.45 3.352(6) 149
C9 H9A O7' 2_645 .98 2.49 3.390(9) 151
C24 H24C O6 1_545 .98 2.54 3.421(10) 149
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
C5 O5 C1 O1 58.8(4) n
C5 O5 C1 C2 -61.4(4) n
C1' O1 C1 O5 73.1(4) y
C1' O1 C1 C2 -165.8(3) y
C6 O2 C2 C3 -120.3(4) n
C6 O2 C2 C1 117.0(5) n
O5 C1 C2 O2 175.5(3) n
O1 C1 C2 O2 53.5(4) n
O5 C1 C2 C3 54.7(5) n
O1 C1 C2 C3 -67.4(5) n
C11 O4 C3 C2 -135.9(4) n
C11 O4 C3 C4 104.9(4) n
O2 C2 C3 O4 68.3(4) n
C1 C2 C3 O4 -170.5(3) n
O2 C2 C3 C4 -172.6(3) n
C1 C2 C3 C4 -51.4(5) n
C16 O7 C4 C3 108.2(5) n
C16 O7 C4 C5 -134.6(4) n
O4 C3 C4 O7 -76.0(4) n
C2 C3 C4 O7 167.1(3) n
O4 C3 C4 C5 169.7(3) n
C2 C3 C4 C5 52.8(4) n
C1 O5 C5 C21 -171.6(3) n
C1 O5 C5 C4 63.9(4) n
O7 C4 C5 O5 -175.0(3) n
C3 C4 C5 O5 -58.0(5) n
O7 C4 C5 C21 63.8(5) n
C3 C4 C5 C21 -179.2(4) n
C2 O2 C6 O3 1.2(8) n
C2 O2 C6 C7 -179.3(4) n
O3 C6 C7 C8 35.6(9) n
O2 C6 C7 C8 -143.9(5) n
O3 C6 C7 C10 158.1(8) n
O2 C6 C7 C10 -21.4(8) n
O3 C6 C7 C9 -80.9(8) n
O2 C6 C7 C9 99.6(6) n
C3 O4 C11 O6 -8.3(8) n
C3 O4 C11 C12 177.1(4) n
O6 C11 C12 C15 128.5(8) n
O4 C11 C12 C15 -57.2(7) n
O6 C11 C12 C14 -111.8(8) n
O4 C11 C12 C14 62.5(7) n
O6 C11 C12 C13 8.5(9) n
O4 C11 C12 C13 -177.1(5) n
C4 O7 C16 O8 -3.7(8) n
C4 O7 C16 C17 176.4(4) n
O8 C16 C17 C18 -27.4(11) n
O7 C16 C17 C18 152.5(9) n
O8 C16 C17 C19' 131.6(11) n
O7 C16 C17 C19' -48.6(10) n
O8 C16 C17 C20 -153.9(11) n
O7 C16 C17 C20 25.9(10) n
O8 C16 C17 C18' 8.7(11) n
O7 C16 C17 C18' -171.4(8) n
O8 C16 C17 C19 90.4(10) n
O7 C16 C17 C19 -89.7(9) n
O8 C16 C17 C20' -108.8(11) n
O7 C16 C17 C20' 71.1(9) n
C22 O9 C21 C5 -173.8(5) n
O5 C5 C21 O9 -67.2(5) n
C4 C5 C21 O9 54.5(6) n
C21 O9 C22 O10 2.7(10) n
C21 O9 C22 C23 179.3(5) n
O10 C22 C23 C26 91.5(9) n
O9 C22 C23 C26 -85.0(7) n
O10 C22 C23 C24 -25.4(10) n
O9 C22 C23 C24 158.1(6) n
O10 C22 C23 C25 -145.9(8) n
O9 C22 C23 C25 37.5(8) n
C5' O5' C1' O1 59.0(5) n
C5' O5' C1' C2' -60.8(4) n
C1 O1 C1' O5' 76.7(4) y
C1 O1 C1' C2' -162.5(4) y
C6' O2' C2' C3' -151.2(4) n
C6' O2' C2' C1' 85.4(5) n
O5' C1' C2' O2' 174.1(3) n
O1 C1' C2' O2' 52.7(5) n
O5' C1' C2' C3' 53.8(5) n
O1 C1' C2' C3' -67.6(5) n
C11' O4' C3' C4' 112.2(5) n
C11' O4' C3' C2' -128.6(5) n
O2' C2' C3' O4' 67.6(4) n
C1' C2' C3' O4' -168.5(3) n
O2' C2' C3' C4' -175.0(4) n
C1' C2' C3' C4' -51.1(5) n
O4' C3' C4' O7' -71.5(5) n
C2' C3' C4' O7' 171.0(4) n
O4' C3' C4' C5' 170.4(4) n
C2' C3' C4' C5' 52.9(6) n
C1' O5' C5' C21' -171.8(4) n
C1' O5' C5' C4' 63.6(5) n
O7' C4' C5' O5' -175.1(4) n
C3' C4' C5' O5' -58.4(6) n
O7' C4' C5' C21' 63.5(6) n
C3' C4' C5' C21' -179.7(5) n
C2' O2' C6' O3' -13.6(8) n
C2' O2' C6' C7' 166.9(4) n
O3' C6' C7' C8' -121.1(7) n
O2' C6' C7' C8' 58.3(7) n
O3' C6' C7' C9' 2.4(10) n
O2' C6' C7' C9' -178.1(6) n
O3' C6' C7' C10' 120.8(7) n
O2' C6' C7' C10' -59.7(6) n
C3' O4' C11' O6' 7.3(8) n
C3' O4' C11' C12' -171.3(4) n
O6' C11' C12' C15' -95.5(8) n
O4' C11' C12' C15' 83.2(7) n
O6' C11' C12' C13' 24.2(10) n
O4' C11' C12' C13' -157.1(7) n
O6' C11' C12' C14' 145.3(6) n
O4' C11' C12' C14' -36.1(7) n
C22' O9' C21' C5' -172.9(4) n
O5' C5' C21' O9' -63.9(5) n
C4' C5' C21' O9' 57.9(6) n
C21' O9' C22' O10' -0.7(7) n
C21' O9' C22' C23' 178.6(5) n
O10' C22' C23' C26' 109.4(10) n
O9' C22' C23' C26' -69.9(9) n
O10' C22' C23' C24' -11.4(10) n
O9' C22' C23' C24' 169.3(8) n
O10' C22' C23' C25' -130.4(7) n
O9' C22' C23' C25' 50.3(8) n
C1' O1 C1 H1A -47.3 n
C1 O1 C1' H1B -43.7 n
H1A C1 C1' H1B -85.3 n
