#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/85/1518549.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_1518549
loop_
_publ_author_name
'Merlani, Maia'
'Koyama, Yasuhito'
'Sato, Hiroyasu'
'Geng, Li'
'Barbakadze, Vakhtang'
'Chankvetadze, Bezhan'
'Nakano, Tamaki'
_publ_section_title
;
 Ring-opening polymerization of a 2,3-disubstituted oxirane leading to a
 polyether having a carbonyl--aromatic π-stacked structure
;
_journal_issue                   11
_journal_name_full               'Polym. Chem.'
_journal_page_first              1932
_journal_paper_doi               10.1039/C4PY01711K
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C22 H24 O6'
_chemical_formula_sum            'C22 H24 O6'
_chemical_formula_weight         384.43
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2014-12-10 deposited with the CCDC.
2015-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                94.344(7)
_cell_angle_beta                 93.489(6)
_cell_angle_gamma                111.753(5)
_cell_formula_units_Z            2
_cell_length_a                   6.0103(4)
_cell_length_b                   8.0802(6)
_cell_length_c                   22.1231(14)
_cell_measurement_reflns_used    7624
_cell_measurement_temperature    93
_cell_measurement_theta_max      68.09
_cell_measurement_theta_min      4.03
_cell_volume                     990.42(12)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2013)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1280
_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       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            11495
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         67.50
_diffrn_reflns_theta_min         6.05
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             408.00
_exptl_crystal_size_max          0.428
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.57
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3498
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.1069
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1573P)²+1.0829P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3079
_reflns_number_gt                2518
_reflns_number_total             3498
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c4py01711k2.cif
_cod_data_source_block           SX251
_cod_depositor_comments
'Adding full bibliography for 1518549--1518550.cif.'
_cod_original_cell_volume        990.44(12)
_cod_database_code               1518549
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
O1 O 0.1179(5) 0.1694(4) 1.03332(12) 0.0380(7) Uani 1 2 d .
O2 O 0.3352(5) 0.3831(4) 0.94008(14) 0.0461(8) Uani 1 2 d .
O3 O 0.6077(5) 0.2542(4) 0.95434(13) 0.0388(7) Uani 1 2 d .
O4 O -0.0446(5) 0.3483(4) 0.53151(12) 0.0378(7) Uani 1 2 d .
O5 O -0.0775(5) 0.0792(4) 0.43898(15) 0.0487(8) Uani 1 2 d .
O6 O 0.3276(5) 0.2115(4) 0.44910(13) 0.0412(7) Uani 1 2 d .
C1 C -0.1452(7) 0.0891(6) 1.11325(19) 0.0373(10) Uani 1 2 d .
C2 C -0.1480(8) 0.0254(6) 1.16950(19) 0.0422(10) Uani 1 2 d .
C3 C -0.2691(8) 0.0761(6) 1.2148(2) 0.0470(11) Uani 1 2 d .
C4 C -0.3839(8) 0.1920(6) 1.2043(2) 0.0462(11) Uani 1 2 d .
C5 C -0.3781(8) 0.2590(6) 1.1487(2) 0.0441(10) Uani 1 2 d .
C6 C -0.2580(7) 0.2085(6) 1.1031(2) 0.0411(10) Uani 1 2 d .
C7 C -0.0336(7) 0.0218(6) 1.06246(18) 0.0368(10) Uani 1 2 d .
C8 C 0.2267(7) 0.1047(6) 0.98581(19) 0.0388(10) Uani 1 2 d .
C9 C 0.3926(7) 0.2665(6) 0.95785(18) 0.0369(9) Uani 1 2 d .
C10 C 0.7854(7) 0.3945(6) 0.92465(19) 0.0408(10) Uani 1 2 d .
C11 C 0.7552(9) 0.3452(7) 0.8574(2) 0.0526(12) Uani 1 2 d .
C12 C -0.2069(8) 0.4704(6) 0.61224(19) 0.0395(10) Uani 1 2 d .
C13 C -0.1278(8) 0.5607(6) 0.6700(2) 0.0428(10) Uani 1 2 d .
C14 C -0.2859(9) 0.5345(6) 0.7154(2) 0.0487(11) Uani 1 2 d .
C15 C -0.5222(8) 0.4134(6) 0.7029(2) 0.0482(11) Uani 1 2 d .
C16 C -0.6003(8) 0.3204(6) 0.6458(2) 0.0461(11) Uani 1 2 d .
C17 C -0.4429(8) 0.3488(6) 0.6003(2) 0.0420(10) Uani 1 2 d .
C18 C -0.0374(7) 0.5134(6) 0.56268(19) 0.0384(10) Uani 1 2 d .
C19 C 0.1165(7) 0.3851(6) 0.48454(18) 0.0387(10) Uani 1 2 d .
C20 C 0.1045(7) 0.2058(6) 0.45520(19) 0.0400(10) Uani 1 2 d .
C21 C 0.3451(8) 0.0501(6) 0.4190(2) 0.0412(10) Uani 1 2 d .
C22 C 0.3280(10) 0.0502(7) 0.3509(2) 0.0565(13) Uani 1 2 d .
H2 H -0.06726 -0.05311 1.17738 0.0506 Uiso 1 2 calc R
H3 H -0.27234 0.03029 1.25321 0.0564 Uiso 1 2 calc R
H4 H -0.46665 0.22562 1.23525 0.0554 Uiso 1 2 calc R
H5 H -0.45589 0.33961 1.14133 0.0529 Uiso 1 2 calc R
H6 H -0.25316 0.2558 1.06495 0.0493 Uiso 1 2 calc R
H7 H 0.06472 -0.043 1.07965 0.0441 Uiso 1 2 calc R
H8 H 0.32323 0.03941 1.00359 0.0466 Uiso 1 2 calc R
H10A H 0.94977 0.41019 0.94102 0.0490 Uiso 1 2 calc R
H10B H 0.76463 0.50954 0.93356 0.0490 Uiso 1 2 calc R
H11A H 0.75016 0.22298 0.84884 0.0631 Uiso 1 2 calc R
H11B H 0.89098 0.4287 0.83901 0.0631 Uiso 1 2 calc R
H11C H 0.6048 0.35152 0.84019 0.0631 Uiso 1 2 calc R
H13 H 0.03492 0.64098 0.67887 0.0514 Uiso 1 2 calc R
H14 H -0.23212 0.59916 0.75464 0.0584 Uiso 1 2 calc R
H15 H -0.62999 0.39458 0.73364 0.0579 Uiso 1 2 calc R
H16 H -0.76146 0.23686 0.63737 0.0553 Uiso 1 2 calc R
H17 H -0.49747 0.28477 0.56098 0.0504 Uiso 1 2 calc R
H18 H 0.13013 0.58655 0.58098 0.0461 Uiso 1 2 calc R
H19 H 0.28429 0.45808 0.50272 0.0464 Uiso 1 2 calc R
H21A H 0.21396 -0.05684 0.43012 0.0494 Uiso 1 2 calc R
H21B H 0.50031 0.04299 0.43324 0.0494 Uiso 1 2 calc R
H22A H 0.45156 0.1596 0.33993 0.0678 Uiso 1 2 calc R
H22B H 0.16842 0.04561 0.33628 0.0678 Uiso 1 2 calc R
H22C H 0.35284 -0.05471 0.33217 0.0678 Uiso 1 2 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(1992, 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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C7 O1 C8 109.6(3) yes . .
C9 O3 C10 116.4(4) yes . .
C18 O4 C19 110.1(3) yes . .
C20 O6 C21 116.1(3) yes . .
C2 C1 C6 119.2(4) yes . .
C2 C1 C7 120.2(5) yes . .
C6 C1 C7 120.5(4) yes . .
C1 C2 C3 120.2(5) yes . .
C2 C3 C4 120.5(4) yes . .
C3 C4 C5 119.6(5) yes . .
C4 C5 C6 120.1(5) yes . .
C1 C6 C5 120.3(4) yes . .
O1 C7 C1 110.0(3) yes . .
O1 C7 C8 107.8(3) yes . 2_557
C1 C7 C8 111.1(3) yes . 2_557
O1 C8 C7 110.4(3) yes . 2_557
O1 C8 C9 107.7(4) yes . .
C7 C8 C9 110.5(3) yes 2_557 .
O2 C9 O3 125.8(4) yes . .
O2 C9 C8 124.8(4) yes . .
O3 C9 C8 109.3(4) yes . .
O3 C10 C11 110.4(3) yes . .
C13 C12 C17 119.4(4) yes . .
C13 C12 C18 119.1(3) yes . .
C17 C12 C18 121.4(4) yes . .
C12 C13 C14 120.4(4) yes . .
C13 C14 C15 119.7(4) yes . .
C14 C15 C16 120.1(4) yes . .
C15 C16 C17 120.1(4) yes . .
C12 C17 C16 120.3(4) yes . .
O4 C18 C12 108.9(3) yes . .
O4 C18 C19 107.4(3) yes . 2_566
C12 C18 C19 110.8(4) yes . 2_566
O4 C19 C18 109.8(4) yes . 2_566
O4 C19 C20 107.0(3) yes . .
C18 C19 C20 110.3(3) yes 2_566 .
O5 C20 O6 125.2(5) yes . .
O5 C20 C19 125.1(4) yes . .
O6 C20 C19 109.7(3) yes . .
O6 C21 C22 111.4(4) yes . .
C1 C2 H2 119.912 no . .
C3 C2 H2 119.922 no . .
C2 C3 H3 119.733 no . .
C4 C3 H3 119.733 no . .
C3 C4 H4 120.178 no . .
C5 C4 H4 120.180 no . .
C4 C5 H5 119.923 no . .
C6 C5 H5 119.940 no . .
C1 C6 H6 119.836 no . .
C5 C6 H6 119.838 no . .
O1 C7 H7 109.320 no . .
C1 C7 H7 109.310 no . .
C8 C7 H7 109.323 no 2_557 .
O1 C8 H8 109.411 no . .
C7 C8 H8 109.421 no 2_557 .
C9 C8 H8 109.419 no . .
O3 C10 H10A 109.577 no . .
O3 C10 H10B 109.575 no . .
C11 C10 H10A 109.576 no . .
C11 C10 H10B 109.580 no . .
H10A C10 H10B 108.113 no . .
C10 C11 H11A 109.464 no . .
C10 C11 H11B 109.462 no . .
C10 C11 H11C 109.469 no . .
H11A C11 H11B 109.483 no . .
H11A C11 H11C 109.472 no . .
H11B C11 H11C 109.476 no . .
C12 C13 H13 119.782 no . .
C14 C13 H13 119.785 no . .
C13 C14 H14 120.151 no . .
C15 C14 H14 120.160 no . .
C14 C15 H15 119.973 no . .
C16 C15 H15 119.975 no . .
C15 C16 H16 119.941 no . .
C17 C16 H16 119.948 no . .
C12 C17 H17 119.861 no . .
C16 C17 H17 119.861 no . .
O4 C18 H18 109.879 no . .
C12 C18 H18 109.875 no . .
C19 C18 H18 109.888 no 2_566 .
O4 C19 H19 109.895 no . .
C18 C19 H19 109.900 no 2_566 .
C20 C19 H19 109.899 no . .
O6 C21 H21A 109.358 no . .
O6 C21 H21B 109.359 no . .
C22 C21 H21A 109.355 no . .
C22 C21 H21B 109.356 no . .
H21A C21 H21B 107.997 no . .
C21 C22 H22A 109.475 no . .
C21 C22 H22B 109.472 no . .
C21 C22 H22C 109.468 no . .
H22A C22 H22B 109.474 no . .
H22A C22 H22C 109.469 no . .
H22B C22 H22C 109.469 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
O1 C7 1.432(5) yes .
O1 C8 1.435(6) yes .
O2 C9 1.201(6) yes .
O3 C9 1.339(6) yes .
O3 C10 1.469(5) yes .
O4 C18 1.439(5) yes .
O4 C19 1.436(5) yes .
O5 C20 1.199(4) yes .
O6 C20 1.341(6) yes .
O6 C21 1.461(6) yes .
C1 C2 1.381(6) yes .
C1 C6 1.393(7) yes .
C1 C7 1.509(6) yes .
C2 C3 1.397(7) yes .
C3 C4 1.379(8) yes .
C4 C5 1.379(7) yes .
C5 C6 1.396(7) yes .
C7 C8 1.529(5) yes 2_557
C8 C9 1.523(6) yes .
C10 C11 1.493(6) yes .
C12 C13 1.386(6) yes .
C12 C17 1.389(5) yes .
C12 C18 1.514(6) yes .
C13 C14 1.398(7) yes .
C14 C15 1.390(6) yes .
C15 C16 1.380(6) yes .
C16 C17 1.397(7) yes .
C18 C19 1.532(7) yes 2_566
C19 C20 1.516(7) yes .
C21 C22 1.503(7) yes .
C2 H2 0.950 no .
C3 H3 0.950 no .
C4 H4 0.950 no .
C5 H5 0.950 no .
C6 H6 0.950 no .
C7 H7 1.000 no .
C8 H8 1.000 no .
C10 H10A 0.990 no .
C10 H10B 0.990 no .
C11 H11A 0.980 no .
C11 H11B 0.980 no .
C11 H11C 0.980 no .
C13 H13 0.950 no .
C14 H14 0.950 no .
C15 H15 0.950 no .
C16 H16 0.950 no .
C17 H17 0.950 no .
C18 H18 1.000 no .
C19 H19 1.000 no .
C21 H21A 0.990 no .
C21 H21B 0.990 no .
C22 H22A 0.980 no .
C22 H22B 0.980 no .
C22 H22C 0.980 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
O1 O1 2.817(3) no 2_557
O1 O2 2.853(4) no .
O1 O3 3.391(4) no .
O1 C2 3.567(5) no .
O1 C6 2.910(6) no .
O2 C7 3.092(5) no 2_557
O2 C10 2.716(6) no .
O2 C11 3.296(6) no .
O3 C1 3.287(4) no 2_557
O3 C7 3.322(4) no 2_557
O4 O4 2.807(4) no 2_566
O4 O5 2.813(4) no .
O4 O6 3.402(5) no .
O4 C13 3.552(5) no .
O4 C17 2.915(6) no .
O5 C18 3.107(6) no 2_566
O5 C21 2.696(6) no .
O5 C22 3.274(7) no .
O6 C12 3.281(6) no 2_566
O6 C18 3.311(6) no 2_566
C1 C4 2.791(7) no .
C1 C9 2.967(5) no 2_557
C2 C5 2.771(8) no .
C2 C8 3.467(6) no 2_557
C2 C9 3.403(5) no 2_557
C3 C6 2.762(7) no .
C6 C8 3.154(7) no 2_557
C7 C7 2.832(6) no 2_557
C8 C8 2.763(5) no 2_557
C9 C11 3.142(6) no .
C12 C15 2.789(7) no .
C12 C20 2.993(7) no 2_566
C13 C16 2.774(6) no .
C13 C19 3.482(6) no 2_566
C13 C20 3.449(7) no 2_566
C14 C17 2.777(6) no .
C17 C19 3.150(6) no 2_566
C18 C18 2.841(6) no 2_566
C19 C19 2.780(7) no 2_566
C20 C22 3.146(8) no .
O1 C10 3.397(5) no 2_667
O2 O2 3.217(4) no 2_667
O2 O3 3.505(4) no 2_667
O2 C5 3.557(6) no 2_567
O2 C9 3.307(5) no 2_667
O2 C10 3.338(6) no 1_455
O3 O2 3.505(4) no 2_667
O3 C6 3.420(5) no 1_655
O4 C21 3.360(5) no 2_556
O5 O5 3.301(5) no 2_556
O5 O6 3.553(4) no 2_556
O5 C16 3.420(5) no 2_456
O5 C17 3.588(5) no 2_456
O5 C20 3.376(6) no 2_556
O5 C21 3.389(6) no 1_455
O6 O5 3.553(4) no 2_556
O6 C17 3.473(5) no 1_655
C5 O2 3.557(6) no 2_567
C6 O3 3.420(5) no 1_455
C6 C10 3.535(5) no 2_667
C9 O2 3.307(5) no 2_667
C10 O1 3.397(5) no 2_667
C10 O2 3.338(6) no 1_655
C10 C6 3.535(5) no 2_667
C16 O5 3.420(5) no 2_456
C17 O5 3.588(5) no 2_456
C17 O6 3.473(5) no 1_455
C17 C21 3.485(7) no 2_556
C20 O5 3.376(6) no 2_556
C21 O4 3.360(5) no 2_556
C21 O5 3.389(6) no 1_655
C21 C17 3.485(7) no 2_556
O1 H6 2.6874 no .
O1 H7 2.6349 no 2_557
O1 H8 2.5993 no 2_557
O2 H2 3.4227 no 2_557
O2 H7 2.8837 no 2_557
O2 H8 3.1855 no .
O2 H10B 2.4163 no .
O2 H11C 2.8689 no .
O3 H8 2.3316 no .
O3 H11A 2.5610 no .
O3 H11B 3.2697 no .
O3 H11C 2.7021 no .
O4 H17 2.7071 no .
O4 H18 2.6416 no 2_566
O4 H19 2.6104 no 2_566
O5 H13 3.5384 no 2_566
O5 H18 2.8960 no 2_566
O5 H19 3.1824 no .
O5 H21A 2.3982 no .
O5 H22B 2.8342 no .
O6 H19 2.3471 no .
O6 H22A 2.6193 no .
O6 H22B 2.6822 no .
O6 H22C 3.2846 no .
C1 H3 3.2617 no .
C1 H5 3.2745 no .
C1 H8 2.7088 no 2_557
C2 H4 3.2684 no .
C2 H6 3.2501 no .
C2 H7 2.5606 no .
C2 H11A 3.4068 no 2_557
C2 H11C 3.2390 no 2_557
C3 H5 3.2425 no .
C3 H11A 3.1613 no 2_557
C3 H11C 3.3745 no 2_557
C4 H2 3.2641 no .
C4 H6 3.2597 no .
C4 H11A 3.3301 no 2_557
C5 H3 3.2414 no .
C6 H2 3.2521 no .
C6 H4 3.2641 no .
C6 H7 3.3233 no .
C6 H8 2.8853 no 2_557
C7 H2 2.6601 no .
C7 H6 2.6762 no .
C7 H7 3.1595 no 2_557
C7 H8 2.5412 no .
C8 H6 3.1049 no 2_557
C8 H7 2.5380 no .
C8 H8 3.1013 no 2_557
C9 H2 3.4286 no 2_557
C9 H7 2.7059 no 2_557
C9 H10A 3.1679 no .
C9 H10B 2.4891 no .
C9 H11A 3.4089 no .
C9 H11C 2.9832 no .
C12 H14 3.2723 no .
C12 H16 3.2717 no .
C12 H19 2.7011 no 2_566
C13 H15 3.2701 no .
C13 H17 3.2542 no .
C13 H18 2.5538 no .
C13 H22A 3.4964 no 2_566
C13 H22B 3.2917 no 2_566
C14 H16 3.2573 no .
C14 H22A 3.2763 no 2_566
C14 H22B 3.4969 no 2_566
C15 H13 3.2676 no .
C15 H17 3.2608 no .
C15 H22A 3.5272 no 2_566
C16 H14 3.2570 no .
C17 H13 3.2541 no .
C17 H15 3.2640 no .
C17 H18 3.3367 no .
C17 H19 2.8696 no 2_566
C18 H13 2.6438 no .
C18 H17 2.6928 no .
C18 H18 3.1821 no 2_566
C18 H19 2.5612 no .
C19 H17 3.0873 no 2_566
C19 H18 2.5615 no .
C19 H19 3.1271 no 2_566
C20 H13 3.4718 no 2_566
C20 H18 2.6949 no 2_566
C20 H21A 2.4793 no .
C20 H21B 3.1610 no .
C20 H22A 3.4750 no .
C20 H22B 2.9532 no .
H2 H3 2.3418 no .
H2 H7 2.3448 no .
H2 H11C 3.2147 no 2_557
H3 H4 2.3276 no .
H3 H11A 3.4187 no 2_557
H3 H11C 3.4268 no 2_557
H4 H5 2.3306 no .
H5 H6 2.3425 no .
H6 H8 2.6070 no 2_557
H7 H8 2.3259 no .
H7 H8 2.8921 no 2_557
H10A H11A 2.4034 no .
H10A H11B 2.2877 no .
H10A H11C 2.8369 no .
H10B H11A 2.8382 no .
H10B H11B 2.3943 no .
H10B H11C 2.2956 no .
H13 H14 2.3476 no .
H13 H18 2.3246 no .
H13 H22B 3.2237 no 2_566
H14 H15 2.3421 no .
H14 H22A 3.4791 no 2_566
H14 H22B 3.5475 no 2_566
H15 H16 2.3285 no .
H16 H17 2.3439 no .
H17 H19 2.5759 no 2_566
H18 H19 2.3600 no .
H18 H19 2.9042 no 2_566
H21A H22A 2.8466 no .
H21A H22B 2.3301 no .
H21A H22C 2.3681 no .
H21B H22A 2.3792 no .
H21B H22B 2.8457 no .
H21B H22C 2.3197 no .
O1 H5 3.2106 no 1_655
O1 H6 3.5934 no 1_655
O1 H10A 3.2841 no 1_455
O1 H10A 3.5761 no 2_667
O1 H10B 2.4611 no 2_667
O2 H5 2.8905 no 2_567
O2 H6 3.1428 no 2_567
O2 H10A 2.4076 no 1_455
O2 H10B 3.0249 no 2_667
O2 H11B 3.5202 no 1_455
O3 H6 2.5349 no 1_655
O3 H7 3.1354 no 2_657
O3 H8 2.7722 no 2_657
O3 H10A 3.5694 no 2_767
O4 H16 3.1877 no 1_655
O4 H17 3.5416 no 1_655
O4 H21A 2.4359 no 2_556
O4 H21B 3.4286 no 1_455
O4 H21B 3.5100 no 2_556
O5 H16 2.7618 no 2_456
O5 H17 3.0996 no 2_456
O5 H21A 3.0578 no 2_556
O5 H21B 2.4385 no 1_455
O6 H17 2.5655 no 1_655
O6 H18 3.1958 no 2_666
O6 H19 2.8905 no 2_666
C1 H10B 3.4816 no 2_667
C2 H14 3.2961 no 2_567
C3 H13 3.0226 no 2_567
C3 H14 3.1688 no 2_567
C3 H22A 3.4724 no 1_456
C3 H22C 3.5176 no 1_456
C4 H13 3.1005 no 2_567
C4 H14 3.4505 no 2_467
C4 H14 3.4798 no 2_567
C4 H15 3.4832 no 2_467
C4 H22A 3.2148 no 1_456
C5 H7 3.5011 no 1_455
C5 H8 3.5702 no 1_455
C5 H11B 3.0555 no 2_667
C6 H8 3.0608 no 1_455
C6 H10A 3.2128 no 2_667
C6 H10B 3.1947 no 2_667
C6 H11B 3.0651 no 2_667
C7 H10B 3.5151 no 2_667
C8 H6 3.2420 no 1_655
C8 H8 3.3207 no 2_657
C8 H10B 3.4536 no 2_667
C9 H6 3.1158 no 1_655
C9 H10A 3.2872 no 1_455
C9 H10B 3.2900 no 2_667
C10 H6 3.3712 no 1_655
C10 H6 3.1429 no 2_667
C10 H7 3.2790 no 2_657
C10 H10A 3.2724 no 2_767
C11 H2 3.5860 no 2_657
C11 H7 3.3709 no 2_657
C11 H14 3.1618 no 1_655
C12 H21A 3.3859 no 2_556
C12 H22C 3.4842 no 2_556
C13 H3 3.5142 no 2_567
C14 H4 3.0287 no 2_467
C14 H11B 3.1640 no 1_455
C14 H11C 3.2180 no 1_455
C15 H3 3.5654 no 2_457
C15 H4 3.1526 no 2_467
C15 H11C 3.2081 no 1_455
C15 H22C 3.4609 no 2_556
C16 H18 3.4743 no 1_455
C16 H19 3.5456 no 1_455
C16 H21B 3.5631 no 2_556
C16 H22C 3.0816 no 2_556
C17 H19 3.0092 no 1_455
C17 H21A 3.1924 no 2_556
C17 H21B 3.0816 no 2_556
C17 H22C 3.0933 no 2_556
C18 H21A 3.4594 no 2_556
C19 H17 3.1662 no 1_655
C19 H19 3.3308 no 2_666
C19 H21A 3.4433 no 2_556
C20 H17 3.0933 no 1_655
C20 H21A 3.3007 no 2_556
C20 H21B 3.3615 no 1_455
C21 H16 3.4980 no 2_456
C21 H17 3.4305 no 1_655
C21 H17 3.2135 no 2_556
C21 H18 3.4210 no 2_666
C21 H21B 3.5555 no 2_656
C22 H3 3.3666 no 1_654
C22 H4 3.1175 no 1_654
C22 H16 3.3742 no 2_456
H2 C11 3.5860 no 2_657
H2 H4 3.5661 no 1_655
H2 H11A 2.7939 no 2_657
H2 H11B 3.5676 no 2_657
H2 H14 3.5912 no 2_567
H2 H15 3.5123 no 2_457
H3 C13 3.5142 no 2_567
H3 C15 3.5654 no 2_457
H3 C22 3.3666 no 1_456
H3 H13 2.7703 no 2_567
H3 H14 3.4062 no 2_567
H3 H15 3.3005 no 2_457
H3 H16 3.4085 no 2_457
H3 H22A 2.9825 no 1_456
H3 H22B 3.0888 no 1_556
H3 H22C 2.8482 no 1_456
H4 C14 3.0287 no 2_467
H4 C15 3.1526 no 2_467
H4 C22 3.1175 no 1_456
H4 H2 3.5661 no 1_455
H4 H13 2.9191 no 2_567
H4 H14 2.6896 no 2_467
H4 H15 2.9222 no 2_467
H4 H22A 2.4537 no 1_456
H4 H22B 3.2629 no 1_456
H4 H22C 3.1785 no 1_456
H5 O1 3.2106 no 1_455
H5 O2 2.8905 no 2_567
H5 H7 3.4643 no 1_455
H5 H8 3.5963 no 1_455
H5 H10B 3.0467 no 2_567
H5 H11B 3.1949 no 2_667
H5 H11C 2.9568 no 2_567
H5 H14 3.1778 no 2_467
H5 H15 3.2612 no 2_467
H6 O1 3.5934 no 1_455
H6 O2 3.1428 no 2_567
H6 O3 2.5349 no 1_455
H6 C8 3.2420 no 1_455
H6 C9 3.1158 no 1_455
H6 C10 3.3712 no 1_455
H6 C10 3.1429 no 2_667
H6 H8 2.7023 no 1_455
H6 H10A 3.2184 no 1_455
H6 H10A 2.6574 no 2_667
H6 H10B 2.8408 no 2_667
H6 H11B 3.2024 no 2_667
H7 O3 3.1354 no 2_657
H7 C5 3.5011 no 1_655
H7 C10 3.2790 no 2_657
H7 C11 3.3709 no 2_657
H7 H5 3.4643 no 1_655
H7 H10A 2.9356 no 2_657
H7 H11A 2.6813 no 2_657
H8 O3 2.7722 no 2_657
H8 C5 3.5702 no 1_655
H8 C6 3.0608 no 1_655
H8 C8 3.3207 no 2_657
H8 H5 3.5963 no 1_655
H8 H6 2.7023 no 1_655
H8 H8 2.4444 no 2_657
H10A O1 3.2841 no 1_655
H10A O1 3.5761 no 2_667
H10A O2 2.4076 no 1_655
H10A O3 3.5694 no 2_767
H10A C6 3.2128 no 2_667
H10A C9 3.2872 no 1_655
H10A C10 3.2724 no 2_767
H10A H6 3.2184 no 1_655
H10A H6 2.6574 no 2_667
H10A H7 2.9356 no 2_657
H10A H10A 2.8047 no 2_767
H10A H10B 3.0641 no 2_767
H10B O1 2.4611 no 2_667
H10B O2 3.0249 no 2_667
H10B C1 3.4816 no 2_667
H10B C6 3.1947 no 2_667
H10B C7 3.5151 no 2_667
H10B C8 3.4536 no 2_667
H10B C9 3.2900 no 2_667
H10B H5 3.0467 no 2_567
H10B H6 2.8408 no 2_667
H10B H10A 3.0641 no 2_767
H11A H2 2.7939 no 2_657
H11A H7 2.6813 no 2_657
H11B O2 3.5202 no 1_655
H11B C5 3.0555 no 2_667
H11B C6 3.0651 no 2_667
H11B C14 3.1640 no 1_655
H11B H2 3.5676 no 2_657
H11B H5 3.1949 no 2_667
H11B H6 3.2024 no 2_667
H11B H14 2.6278 no 1_655
H11C C14 3.2180 no 1_655
H11C C15 3.2081 no 1_655
H11C H5 2.9568 no 2_567
H11C H14 2.8094 no 1_655
H11C H15 2.7843 no 1_655
H13 C3 3.0226 no 2_567
H13 C4 3.1005 no 2_567
H13 H3 2.7703 no 2_567
H13 H4 2.9191 no 2_567
H13 H15 3.5396 no 1_655
H13 H22A 2.9778 no 2_666
H14 C2 3.2961 no 2_567
H14 C3 3.1688 no 2_567
H14 C4 3.4505 no 2_467
H14 C4 3.4798 no 2_567
H14 C11 3.1618 no 1_455
H14 H2 3.5912 no 2_567
H14 H3 3.4062 no 2_567
H14 H4 2.6896 no 2_467
H14 H5 3.1778 no 2_467
H14 H11B 2.6278 no 1_455
H14 H11C 2.8094 no 1_455
H15 C4 3.4832 no 2_467
H15 H2 3.5123 no 2_457
H15 H3 3.3005 no 2_457
H15 H4 2.9222 no 2_467
H15 H5 3.2612 no 2_467
H15 H11C 2.7843 no 1_455
H15 H13 3.5396 no 1_455
H16 O4 3.1877 no 1_455
H16 O5 2.7618 no 2_456
H16 C21 3.4980 no 2_456
H16 C22 3.3742 no 2_456
H16 H3 3.4085 no 2_457
H16 H18 3.4299 no 1_455
H16 H19 3.5618 no 1_455
H16 H21A 2.8260 no 2_456
H16 H21B 3.5230 no 2_556
H16 H22B 2.7873 no 2_456
H16 H22C 3.4378 no 2_456
H16 H22C 3.3586 no 2_556
H17 O4 3.5416 no 1_455
H17 O5 3.0996 no 2_456
H17 O6 2.5655 no 1_455
H17 C19 3.1662 no 1_455
H17 C20 3.0933 no 1_455
H17 C21 3.4305 no 1_455
H17 C21 3.2135 no 2_556
H17 H19 2.6023 no 1_455
H17 H21A 2.9453 no 2_556
H17 H21B 3.3080 no 1_455
H17 H21B 2.6549 no 2_556
H17 H22C 3.3782 no 2_556
H18 O6 3.1958 no 2_666
H18 C16 3.4743 no 1_655
H18 C21 3.4210 no 2_666
H18 H16 3.4299 no 1_655
H18 H21B 3.0484 no 2_666
H18 H22A 2.9476 no 2_666
H19 O6 2.8905 no 2_666
H19 C16 3.5456 no 1_655
H19 C17 3.0092 no 1_655
H19 C19 3.3308 no 2_666
H19 H16 3.5618 no 1_655
H19 H17 2.6023 no 1_655
H19 H19 2.4383 no 2_666
H21A O4 2.4359 no 2_556
H21A O5 3.0578 no 2_556
H21A C12 3.3859 no 2_556
H21A C17 3.1924 no 2_556
H21A C18 3.4594 no 2_556
H21A C19 3.4433 no 2_556
H21A C20 3.3007 no 2_556
H21A H16 2.8260 no 2_456
H21A H17 2.9453 no 2_556
H21A H21B 3.3577 no 2_656
H21B O4 3.4286 no 1_655
H21B O4 3.5100 no 2_556
H21B O5 2.4385 no 1_655
H21B C16 3.5631 no 2_556
H21B C17 3.0816 no 2_556
H21B C20 3.3615 no 1_655
H21B C21 3.5555 no 2_656
H21B H16 3.5230 no 2_556
H21B H17 3.3080 no 1_655
H21B H17 2.6549 no 2_556
H21B H18 3.0484 no 2_666
H21B H21A 3.3577 no 2_656
H21B H21B 3.0852 no 2_656
H22A C3 3.4724 no 1_654
H22A C4 3.2148 no 1_654
H22A H3 2.9825 no 1_654
H22A H4 2.4537 no 1_654
H22A H13 2.9778 no 2_666
H22A H18 2.9476 no 2_666
H22B H3 3.0888 no 1_554
H22B H4 3.2629 no 1_654
H22B H16 2.7873 no 2_456
H22C C3 3.5176 no 1_654
H22C C12 3.4842 no 2_556
H22C C15 3.4609 no 2_556
H22C C16 3.0816 no 2_556
H22C C17 3.0933 no 2_556
H22C H3 2.8482 no 1_654
H22C H4 3.1785 no 1_654
H22C H16 3.4378 no 2_456
H22C H16 3.3586 no 2_556
H22C H17 3.3782 no 2_556
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C7 O1 C8 C7 61.4(4) no . . 2_557
C7 O1 C8 C9 -178.0(3) no . . .
C8 O1 C7 C1 179.0(3) no . . .
C8 O1 C7 C8 -59.8(4) no . . 2_557
C9 O3 C10 C11 -86.5(4) no . . .
C10 O3 C9 O2 -1.6(5) no . . .
C10 O3 C9 C8 176.2(3) no . . .
C18 O4 C19 C18 -61.9(3) no . . 2_566
C18 O4 C19 C20 178.4(3) no . . .
C19 O4 C18 C12 -179.5(3) no . . .
C19 O4 C18 C19 60.4(4) no . . 2_566
C20 O6 C21 C22 85.6(4) no . . .
C21 O6 C20 O5 1.4(6) no . . .
C21 O6 C20 C19 -177.4(3) no . . .
C2 C1 C6 C5 -1.8(5) no . . .
C6 C1 C2 C3 2.0(5) no . . .
C2 C1 C7 O1 -134.1(3) no . . .
C2 C1 C7 C8 106.6(4) no . . 2_557
C7 C1 C2 C3 -174.6(3) no . . .
C6 C1 C7 O1 49.4(4) no . . .
C6 C1 C7 C8 -69.9(4) no . . 2_557
C7 C1 C6 C5 174.7(3) no . . .
C1 C2 C3 C4 -1.0(5) no . . .
C2 C3 C4 C5 -0.3(5) no . . .
C3 C4 C5 C6 0.5(5) no . . .
C4 C5 C6 C1 0.6(5) no . . .
O1 C7 C8 O1 60.3(5) no . 2_557 2_557
O1 C7 C8 C9 179.2(3) no . 2_557 2_557
C1 C7 C8 O1 -179.2(3) no . 2_557 2_557
C1 C7 C8 C9 -60.2(5) no . 2_557 2_557
O1 C8 C9 O2 -51.1(5) no . . .
O1 C8 C9 O3 131.1(3) no . . .
C7 C8 C9 O2 69.5(5) no 2_557 . .
C7 C8 C9 O3 -108.3(4) no 2_557 . .
C13 C12 C17 C16 1.2(8) no . . .
C17 C12 C13 C14 -2.1(8) no . . .
C13 C12 C18 O4 133.0(4) no . . .
C13 C12 C18 C19 -109.0(5) no . . 2_566
C18 C12 C13 C14 174.9(4) no . . .
C17 C12 C18 O4 -50.1(6) no . . .
C17 C12 C18 C19 67.9(6) no . . 2_566
C18 C12 C17 C16 -175.7(4) no . . .
C12 C13 C14 C15 1.7(8) no . . .
C13 C14 C15 C16 -0.4(8) no . . .
C14 C15 C16 C17 -0.6(8) no . . .
C15 C16 C17 C12 0.1(8) no . . .
O4 C18 C19 O4 -60.3(3) no . 2_566 2_566
O4 C18 C19 C20 -177.9(3) no . 2_566 2_566
C12 C18 C19 O4 -179.1(3) no . 2_566 2_566
C12 C18 C19 C20 63.2(4) no . 2_566 2_566
O4 C19 C20 O5 47.4(5) no . . .
O4 C19 C20 O6 -133.7(3) no . . .
C18 C19 C20 O5 -72.0(5) no 2_566 . .
C18 C19 C20 O6 106.8(4) no 2_566 . .
