# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_SX251
_database_code_depnum_ccdc_archive 'CCDC 1038609'
_audit_update_record             
;
2014-12-10 deposited with the CCDC.
2015-01-16 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C22 H24 O6'
_chemical_formula_moiety         'C22 H24 O6'
_chemical_formula_weight         384.43
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   6.0103(4)
_cell_length_b                   8.0802(6)
_cell_length_c                   22.1231(14)
_cell_angle_alpha                94.344(7)
_cell_angle_beta                 93.489(6)
_cell_angle_gamma                111.753(5)
_cell_volume                     990.44(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7624
_cell_measurement_theta_min      4.03
_cell_measurement_theta_max      68.09
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.428
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             408.00
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.486
_exptl_absorpt_correction_T_max  0.992

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            11495
_diffrn_reflns_av_R_equivalents  0.1280
_diffrn_reflns_theta_max         67.50
_diffrn_reflns_theta_min         6.05
_diffrn_reflns_theta_full        67.50
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             3498
_reflns_number_gt                2518
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.1069
_refine_ls_wR_factor_ref         0.3079
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3498
_refine_ls_number_parameters     256
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1573P)²+1.0829P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.57
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.1179(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 . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2013)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_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_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_2
_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_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_2
_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 . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_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

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_SX250
_database_code_depnum_ccdc_archive 'CCDC 1038610'
_audit_update_record             
;
2014-12-10 deposited with the CCDC.
2015-01-16 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C20 H18 O5'
_chemical_formula_moiety         'C20 H18 O5'
_chemical_formula_weight         338.36
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.6559(3)
_cell_length_b                   9.9869(3)
_cell_length_c                   18.8822(5)
_cell_angle_alpha                84.288(6)
_cell_angle_beta                 81.394(6)
_cell_angle_gamma                73.131(5)
_cell_volume                     1719.86(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16034
_cell_measurement_theta_min      4.63
_cell_measurement_theta_max      68.17
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.168
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.125
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             712.00
_exptl_absorpt_coefficient_mu    0.776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.612
_exptl_absorpt_correction_T_max  0.908

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            20584
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_theta_max         68.18
_diffrn_reflns_theta_min         4.63
_diffrn_reflns_theta_full        68.18
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             6171
_reflns_number_gt                4219
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0522
_refine_ls_wR_factor_ref         0.1585
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6171
_refine_ls_number_parameters     455
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0886P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.38040(15) 0.21775(14) 0.71107(7) 0.0414(4) Uani 1 2 d . . .
O2 O 0.46453(16) 0.37458(15) 0.75443(7) 0.0485(4) Uani 1 2 d . . .
O3 O 0.37547(15) 0.55149(14) 0.62569(7) 0.0418(4) Uani 1 2 d . . .
O4 O 0.13712(16) 0.07694(17) 0.66457(9) 0.0588(4) Uani 1 2 d . . .
O5 O 0.08594(16) 0.28266(17) 0.71468(8) 0.0557(4) Uani 1 2 d . . .
O6 O 0.58357(13) -0.15971(13) 0.75411(6) 0.0352(3) Uani 1 2 d . . .
O7 O 0.48920(14) -0.30779(14) 0.70904(7) 0.0403(3) Uani 1 2 d . . .
O8 O 0.57202(16) -0.49154(15) 0.83661(7) 0.0456(4) Uani 1 2 d . . .
O9 O 0.84682(14) -0.04580(15) 0.80756(7) 0.0448(4) Uani 1 2 d . . .
O10 O 0.87836(14) -0.23689(15) 0.74605(7) 0.0424(4) Uani 1 2 d . . .
C1 C 0.5688(2) 0.0987(2) 0.58139(11) 0.0421(5) Uani 1 2 d . . .
C2 C 0.6774(2) 0.0666(2) 0.62629(12) 0.0491(6) Uani 1 2 d . . .
C3 C 0.8156(3) 0.0809(2) 0.60191(13) 0.0545(6) Uani 1 2 d . . .
C4 C 0.8461(3) 0.1264(2) 0.53148(14) 0.0564(6) Uani 1 2 d . . .
C5 C 0.7406(3) 0.1593(2) 0.48588(13) 0.0535(6) Uani 1 2 d . . .
C6 C 0.6021(2) 0.1468(2) 0.51097(11) 0.0467(5) Uani 1 2 d . . .
C7 C 0.4194(2) 0.0810(2) 0.60850(11) 0.0451(5) Uani 1 2 d . . .
C8 C 0.3175(2) 0.2065(2) 0.64717(10) 0.0392(5) Uani 1 2 d . . .
C9 C 0.3065(2) 0.3464(2) 0.60497(10) 0.0374(5) Uani 1 2 d . . .
C10 C 0.3612(2) 0.4224(2) 0.64230(10) 0.0362(5) Uani 1 2 d . . .
C11 C 0.4082(2) 0.3432(2) 0.70798(11) 0.0405(5) Uani 1 2 d . . .
C12 C 0.2537(2) 0.3782(2) 0.53452(10) 0.0377(5) Uani 1 2 d . . .
C13 C 0.2847(2) 0.4872(2) 0.48929(10) 0.0412(5) Uani 1 2 d . . .
C14 C 0.2417(2) 0.5144(2) 0.42135(11) 0.0468(5) Uani 1 2 d . . .
C15 C 0.1660(3) 0.4334(2) 0.39748(11) 0.0506(6) Uani 1 2 d . . .
C16 C 0.1351(3) 0.3254(3) 0.44157(12) 0.0653(7) Uani 1 2 d . . .
C17 C 0.1771(3) 0.2975(3) 0.50948(12) 0.0556(6) Uani 1 2 d . . .
C18 C 0.1696(2) 0.1797(2) 0.67584(11) 0.0423(5) Uani 1 2 d . . .
C19 C -0.0539(2) 0.2662(3) 0.75096(12) 0.0552(6) Uani 1 2 d . . .
C20 C -0.0809(3) 0.3266(3) 0.82046(13) 0.0671(7) Uani 1 2 d . . .
C21 C 0.4081(2) -0.0498(2) 0.89002(10) 0.0395(5) Uani 1 2 d . . .
C22 C 0.3854(2) -0.1009(2) 0.96077(11) 0.0444(5) Uani 1 2 d . . .
C23 C 0.2536(3) -0.1262(2) 0.98821(13) 0.0557(6) Uani 1 2 d . . .
C24 C 0.1441(3) -0.1015(3) 0.94545(14) 0.0580(7) Uani 1 2 d . . .
C25 C 0.1633(2) -0.0491(2) 0.87537(13) 0.0543(6) Uani 1 2 d . . .
C26 C 0.2953(2) -0.0233(2) 0.84802(12) 0.0468(5) Uani 1 2 d . . .
C27 C 0.5547(2) -0.0288(2) 0.85839(10) 0.0382(5) Uani 1 2 d . . .
C28 C 0.6508(2) -0.1553(2) 0.81741(9) 0.0340(5) Uani 1 2 d . . .
C29 C 0.6575(2) -0.2968(2) 0.85792(10) 0.0348(5) Uani 1 2 d . . .
C30 C 0.5952(2) -0.3658(2) 0.82041(10) 0.0363(5) Uani 1 2 d . . .
C31 C 0.5489(2) -0.2817(2) 0.75569(10) 0.0360(5) Uani 1 2 d . . .
C32 C 0.7133(2) -0.3375(2) 0.92751(10) 0.0377(5) Uani 1 2 d . . .
C33 C 0.7909(2) -0.2593(2) 0.95484(11) 0.0472(6) Uani 1 2 d . . .
C34 C 0.8335(3) -0.2939(3) 1.02237(12) 0.0603(7) Uani 1 2 d . . .
C35 C 0.8035(3) -0.4062(3) 1.06349(12) 0.0632(7) Uani 1 2 d . . .
C36 C 0.7310(3) -0.4869(3) 1.03659(11) 0.0543(6) Uani 1 2 d . . .
C37 C 0.6854(2) -0.4524(2) 0.96943(10) 0.0427(5) Uani 1 2 d . . .
C38 C 0.8027(2) -0.1376(2) 0.79012(10) 0.0356(5) Uani 1 2 d . . .
C39 C 1.0317(2) -0.2419(2) 0.72260(10) 0.0437(5) Uani 1 2 d . . .
C40 C 1.1248(2) -0.3338(2) 0.77521(11) 0.0504(6) Uani 1 2 d . . .
H2 H 0.65649 0.03413 0.67462 0.0589 Uiso 1 2 calc R . .
H3 H 0.88822 0.05956 0.63334 0.0654 Uiso 1 2 calc R . .
H3A H 0.41966 0.57237 0.65616 0.0502 Uiso 1 2 calc R . .
H4 H 0.94082 0.13524 0.51424 0.0677 Uiso 1 2 calc R . .
H5 H 0.76267 0.19032 0.43742 0.0642 Uiso 1 2 calc R . .
H6 H 0.529 0.17138 0.47968 0.0560 Uiso 1 2 calc R . .
H7A H 0.43035 -0.00353 0.64174 0.0541 Uiso 1 2 calc R . .
H7B H 0.37435 0.06548 0.56738 0.0541 Uiso 1 2 calc R . .
H8 H 0.53712 -0.5137 0.80281 0.0547 Uiso 1 2 calc R . .
H13 H 0.33617 0.54396 0.50526 0.0495 Uiso 1 2 calc R . .
H14 H 0.26437 0.58902 0.39107 0.0562 Uiso 1 2 calc R . .
H15 H 0.13573 0.45227 0.35102 0.0608 Uiso 1 2 calc R . .
H16 H 0.08383 0.26887 0.42514 0.0784 Uiso 1 2 calc R . .
H17 H 0.15378 0.22277 0.53938 0.0667 Uiso 1 2 calc R . .
H19A H -0.1332 0.31496 0.72193 0.0662 Uiso 1 2 calc R . .
H19B H -0.05013 0.16572 0.75735 0.0662 Uiso 1 2 calc R . .
H20A H -0.1727 0.31461 0.84638 0.0805 Uiso 1 2 calc R . .
H20B H -0.08741 0.42673 0.8135 0.0805 Uiso 1 2 calc R . .
H20C H -0.00065 0.27918 0.84832 0.0805 Uiso 1 2 calc R . .
H22 H 0.46083 -0.11846 0.99043 0.0533 Uiso 1 2 calc R . .
H23 H 0.23868 -0.16078 1.03664 0.0669 Uiso 1 2 calc R . .
H24 H 0.05455 -0.12066 0.96436 0.0696 Uiso 1 2 calc R . .
H25 H 0.08703 -0.03094 0.84621 0.0652 Uiso 1 2 calc R . .
H26 H 0.30882 0.01308 0.79985 0.0561 Uiso 1 2 calc R . .
H27A H 0.60556 -0.01388 0.89745 0.0458 Uiso 1 2 calc R . .
H27B H 0.53917 0.05621 0.82538 0.0458 Uiso 1 2 calc R . .
H33 H 0.81414 -0.18256 0.92675 0.0566 Uiso 1 2 calc R . .
H34 H 0.8842 -0.23925 1.04079 0.0724 Uiso 1 2 calc R . .
H35 H 0.83249 -0.42829 1.11015 0.0759 Uiso 1 2 calc R . .
H36 H 0.71251 -0.5661 1.06427 0.0651 Uiso 1 2 calc R . .
H37 H 0.63443 -0.50758 0.9516 0.0513 Uiso 1 2 calc R . .
H39A H 1.04347 -0.14621 0.71962 0.0524 Uiso 1 2 calc R . .
H39B H 1.06223 -0.27952 0.6744 0.0524 Uiso 1 2 calc R . .
H40A H 1.22691 -0.33521 0.76047 0.0604 Uiso 1 2 calc R . .
H40B H 1.11562 -0.42928 0.77657 0.0604 Uiso 1 2 calc R . .
H40C H 1.09282 -0.29719 0.823 0.0604 Uiso 1 2 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2013)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C8 1.457(3) yes . .
O1 C11 1.349(3) yes . .
O2 C11 1.208(3) yes . .
O3 C10 1.338(3) yes . .
O4 C18 1.203(3) yes . .
O5 C18 1.319(2) yes . .
O5 C19 1.465(3) yes . .
O6 C28 1.453(2) yes . .
O6 C31 1.350(3) yes . .
O7 C31 1.209(3) yes . .
O8 C30 1.337(3) yes . .
O9 C38 1.208(3) yes . .
O10 C38 1.331(2) yes . .
O10 C39 1.468(2) yes . .
C1 C2 1.392(3) yes . .
C1 C6 1.392(3) yes . .
C1 C7 1.511(3) yes . .
C2 C3 1.388(3) yes . .
C3 C4 1.379(3) yes . .
C4 C5 1.378(4) yes . .
C5 C6 1.387(3) yes . .
C7 C8 1.525(3) yes . .
C8 C9 1.521(3) yes . .
C8 C18 1.538(3) yes . .
C9 C10 1.342(3) yes . .
C9 C12 1.468(3) yes . .
C10 C11 1.461(3) yes . .
C12 C13 1.389(3) yes . .
C12 C17 1.395(4) yes . .
C13 C14 1.384(3) yes . .
C14 C15 1.381(4) yes . .
C15 C16 1.371(3) yes . .
C16 C17 1.381(3) yes . .
C19 C20 1.455(4) yes . .
C21 C22 1.391(3) yes . .
C21 C26 1.391(3) yes . .
C21 C27 1.516(3) yes . .
C22 C23 1.384(3) yes . .
C23 C24 1.376(4) yes . .
C24 C25 1.380(3) yes . .
C25 C26 1.387(3) yes . .
C27 C28 1.535(3) yes . .
C28 C29 1.527(3) yes . .
C28 C38 1.535(3) yes . .
C29 C30 1.343(3) yes . .
C29 C32 1.470(3) yes . .
C30 C31 1.463(3) yes . .
C32 C33 1.405(4) yes . .
C32 C37 1.397(3) yes . .
C33 C34 1.379(3) yes . .
C34 C35 1.376(4) yes . .
C35 C36 1.383(4) yes . .
C36 C37 1.383(3) yes . .
C39 C40 1.498(3) yes . .
O3 H3A 0.840 no . .
O8 H8 0.840 no . .
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 H7A 0.990 no . .
C7 H7B 0.990 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 . .
C19 H19A 0.990 no . .
C19 H19B 0.990 no . .
C20 H20A 0.980 no . .
C20 H20B 0.980 no . .
C20 H20C 0.980 no . .
C22 H22 0.950 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C25 H25 0.950 no . .
C26 H26 0.950 no . .
C27 H27A 0.990 no . .
C27 H27B 0.990 no . .
C33 H33 0.950 no . .
C34 H34 0.950 no . .
C35 H35 0.950 no . .
C36 H36 0.950 no . .
C37 H37 0.950 no . .
C39 H39A 0.990 no . .
C39 H39B 0.990 no . .
C40 H40A 0.980 no . .
C40 H40B 0.980 no . .
C40 H40C 0.980 no . .

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_2
_geom_angle_site_symmetry_3
C8 O1 C11 109.48(15) yes . . .
C18 O5 C19 117.3(2) yes . . .
C28 O6 C31 110.00(14) yes . . .
C38 O10 C39 116.69(18) yes . . .
C2 C1 C6 118.1(2) yes . . .
C2 C1 C7 120.74(18) yes . . .
C6 C1 C7 121.1(2) yes . . .
C1 C2 C3 121.4(2) yes . . .
C2 C3 C4 119.2(2) yes . . .
C3 C4 C5 120.7(2) yes . . .
C4 C5 C6 119.8(2) yes . . .
C1 C6 C5 120.8(2) yes . . .
C1 C7 C8 113.4(2) yes . . .
O1 C8 C7 107.28(15) yes . . .
O1 C8 C9 104.60(18) yes . . .
O1 C8 C18 104.81(15) yes . . .
C7 C8 C9 114.00(15) yes . . .
C7 C8 C18 110.82(19) yes . . .
C9 C8 C18 114.44(16) yes . . .
C8 C9 C10 107.00(17) yes . . .
C8 C9 C12 122.9(2) yes . . .
C10 C9 C12 129.96(19) yes . . .
O3 C10 C9 128.38(18) yes . . .
O3 C10 C11 121.4(2) yes . . .
C9 C10 C11 110.18(19) yes . . .
O1 C11 O2 121.33(18) yes . . .
O1 C11 C10 108.72(19) yes . . .
O2 C11 C10 130.0(2) yes . . .
C9 C12 C13 120.4(2) yes . . .
C9 C12 C17 121.67(19) yes . . .
C13 C12 C17 117.90(19) yes . . .
C12 C13 C14 121.1(2) yes . . .
C13 C14 C15 120.2(2) yes . . .
C14 C15 C16 119.3(2) yes . . .
C15 C16 C17 121.0(3) yes . . .
C12 C17 C16 120.5(2) yes . . .
O4 C18 O5 125.3(2) yes . . .
O4 C18 C8 123.77(18) yes . . .
O5 C18 C8 111.0(2) yes . . .
O5 C19 C20 107.9(2) yes . . .
C22 C21 C26 118.7(2) yes . . .
C22 C21 C27 120.70(19) yes . . .
C26 C21 C27 120.59(17) yes . . .
C21 C22 C23 120.4(2) yes . . .
C22 C23 C24 120.1(2) yes . . .
C23 C24 C25 120.6(2) yes . . .
C24 C25 C26 119.2(2) yes . . .
C21 C26 C25 121.0(2) yes . . .
C21 C27 C28 111.68(18) yes . . .
O6 C28 C27 107.42(14) yes . . .
O6 C28 C29 104.35(17) yes . . .
O6 C28 C38 106.34(13) yes . . .
C27 C28 C29 114.20(14) yes . . .
C27 C28 C38 111.32(18) yes . . .
C29 C28 C38 112.52(15) yes . . .
C28 C29 C30 106.96(17) yes . . .
C28 C29 C32 123.68(19) yes . . .
C30 C29 C32 129.20(19) yes . . .
O8 C30 C29 128.24(18) yes . . .
O8 C30 C31 121.5(2) yes . . .
C29 C30 C31 110.24(19) yes . . .
O6 C31 O7 121.84(17) yes . . .
O6 C31 C30 108.42(18) yes . . .
O7 C31 C30 129.7(2) yes . . .
C29 C32 C33 121.14(19) yes . . .
C29 C32 C37 120.5(2) yes . . .
C33 C32 C37 118.28(19) yes . . .
C32 C33 C34 120.1(2) yes . . .
C33 C34 C35 121.0(3) yes . . .
C34 C35 C36 119.7(2) yes . . .
C35 C36 C37 120.1(2) yes . . .
C32 C37 C36 120.8(2) yes . . .
O9 C38 O10 125.18(18) yes . . .
O9 C38 C28 123.64(16) yes . . .
O10 C38 C28 111.18(19) yes . . .
O10 C39 C40 109.27(16) yes . . .
C10 O3 H3A 109.473 no . . .
C30 O8 H8 109.470 no . . .
C1 C2 H2 119.314 no . . .
C3 C2 H2 119.315 no . . .
C2 C3 H3 120.414 no . . .
C4 C3 H3 120.410 no . . .
C3 C4 H4 119.642 no . . .
C5 C4 H4 119.668 no . . .
C4 C5 H5 120.112 no . . .
C6 C5 H5 120.107 no . . .
C1 C6 H6 119.577 no . . .
C5 C6 H6 119.585 no . . .
C1 C7 H7A 108.888 no . . .
C1 C7 H7B 108.896 no . . .
C8 C7 H7A 108.885 no . . .
C8 C7 H7B 108.890 no . . .
H7A C7 H7B 107.727 no . . .
C12 C13 H13 119.437 no . . .
C14 C13 H13 119.438 no . . .
C13 C14 H14 119.916 no . . .
C15 C14 H14 119.917 no . . .
C14 C15 H15 120.369 no . . .
C16 C15 H15 120.370 no . . .
C15 C16 H16 119.484 no . . .
C17 C16 H16 119.471 no . . .
C12 C17 H17 119.755 no . . .
C16 C17 H17 119.743 no . . .
O5 C19 H19A 110.119 no . . .
O5 C19 H19B 110.119 no . . .
C20 C19 H19A 110.118 no . . .
C20 C19 H19B 110.124 no . . .
H19A C19 H19B 108.439 no . . .
C19 C20 H20A 109.479 no . . .
C19 C20 H20B 109.477 no . . .
C19 C20 H20C 109.472 no . . .
H20A C20 H20B 109.470 no . . .
H20A C20 H20C 109.462 no . . .
H20B C20 H20C 109.466 no . . .
C21 C22 H22 119.828 no . . .
C23 C22 H22 119.819 no . . .
C22 C23 H23 119.943 no . . .
C24 C23 H23 119.946 no . . .
C23 C24 H24 119.691 no . . .
C25 C24 H24 119.690 no . . .
C24 C25 H25 120.397 no . . .
C26 C25 H25 120.403 no . . .
C21 C26 H26 119.487 no . . .
C25 C26 H26 119.477 no . . .
C21 C27 H27A 109.291 no . . .
C21 C27 H27B 109.281 no . . .
C28 C27 H27A 109.283 no . . .
C28 C27 H27B 109.287 no . . .
H27A C27 H27B 107.946 no . . .
C32 C33 H33 119.962 no . . .
C34 C33 H33 119.959 no . . .
C33 C34 H34 119.498 no . . .
C35 C34 H34 119.510 no . . .
C34 C35 H35 120.145 no . . .
C36 C35 H35 120.149 no . . .
C35 C36 H36 119.961 no . . .
C37 C36 H36 119.950 no . . .
C32 C37 H37 119.599 no . . .
C36 C37 H37 119.594 no . . .
O10 C39 H39A 109.821 no . . .
O10 C39 H39B 109.825 no . . .
C40 C39 H39A 109.820 no . . .
C40 C39 H39B 109.821 no . . .
H39A C39 H39B 108.274 no . . .
C39 C40 H40A 109.473 no . . .
C39 C40 H40B 109.472 no . . .
C39 C40 H40C 109.471 no . . .
H40A C40 H40B 109.471 no . . .
H40A C40 H40C 109.466 no . . .
H40B C40 H40C 109.474 no . . .

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C8 O1 C11 O2 -177.97(15) no . . . .
C8 O1 C11 C10 1.39(18) no . . . .
C11 O1 C8 C7 119.85(15) no . . . .
C11 O1 C8 C9 -1.56(17) no . . . .
C11 O1 C8 C18 -122.29(14) no . . . .
C18 O5 C19 C20 142.91(17) no . . . .
C19 O5 C18 O4 4.3(3) no . . . .
C19 O5 C18 C8 -174.79(14) no . . . .
C28 O6 C31 O7 178.65(14) no . . . .
C28 O6 C31 C30 -1.18(16) no . . . .
C31 O6 C28 C27 -119.72(14) no . . . .
C31 O6 C28 C29 1.86(15) no . . . .
C31 O6 C28 C38 121.00(13) no . . . .
C38 O10 C39 C40 88.84(18) no . . . .
C39 O10 C38 O9 6.1(3) no . . . .
C39 O10 C38 C28 -173.17(12) no . . . .
C2 C1 C6 C5 1.4(3) no . . . .
C6 C1 C2 C3 -0.4(3) no . . . .
C2 C1 C7 C8 84.5(2) no . . . .
C7 C1 C2 C3 179.28(17) no . . . .
C6 C1 C7 C8 -95.9(2) no . . . .
C7 C1 C6 C5 -178.25(16) no . . . .
C1 C2 C3 C4 -0.7(3) no . . . .
C2 C3 C4 C5 0.9(3) no . . . .
C3 C4 C5 C6 0.2(3) no . . . .
C4 C5 C6 C1 -1.3(3) no . . . .
C1 C7 C8 O1 -64.0(2) no . . . .
C1 C7 C8 C9 51.3(2) no . . . .
C1 C7 C8 C18 -177.86(14) no . . . .
O1 C8 C9 C10 1.13(17) no . . . .
O1 C8 C9 C12 177.42(13) no . . . .
O1 C8 C18 O4 -120.1(2) no . . . .
O1 C8 C18 O5 59.06(19) no . . . .
C7 C8 C9 C10 -115.73(18) no . . . .
C7 C8 C9 C12 60.6(2) no . . . .
C7 C8 C18 O4 -4.7(3) no . . . .
C7 C8 C18 O5 174.47(15) no . . . .
C9 C8 C18 O4 125.9(2) no . . . .
C9 C8 C18 O5 -54.9(2) no . . . .
C18 C8 C9 C10 115.24(18) no . . . .
C18 C8 C9 C12 -68.5(2) no . . . .
C8 C9 C10 O3 179.22(15) no . . . .
C8 C9 C10 C11 -0.35(19) no . . . .
C8 C9 C12 C13 -161.15(15) no . . . .
C8 C9 C12 C17 16.0(2) no . . . .
C10 C9 C12 C13 14.2(3) no . . . .
C10 C9 C12 C17 -168.62(17) no . . . .
C12 C9 C10 O3 3.3(3) no . . . .
C12 C9 C10 C11 -176.28(16) no . . . .
O3 C10 C11 O1 179.75(14) no . . . .
O3 C10 C11 O2 -1.0(3) no . . . .
C9 C10 C11 O1 -0.6(2) no . . . .
C9 C10 C11 O2 178.64(18) no . . . .
C9 C12 C13 C14 176.89(14) no . . . .
C9 C12 C17 C16 -176.73(15) no . . . .
C13 C12 C17 C16 0.5(3) no . . . .
C17 C12 C13 C14 -0.4(3) no . . . .
C12 C13 C14 C15 0.4(3) no . . . .
C13 C14 C15 C16 -0.5(3) no . . . .
C14 C15 C16 C17 0.6(3) no . . . .
C15 C16 C17 C12 -0.6(3) no . . . .
C22 C21 C26 C25 -1.0(3) no . . . .
C26 C21 C22 C23 0.8(3) no . . . .
C22 C21 C27 C28 95.5(2) no . . . .
C27 C21 C22 C23 -176.85(16) no . . . .
C26 C21 C27 C28 -82.1(2) no . . . .
C27 C21 C26 C25 176.62(16) no . . . .
C21 C22 C23 C24 0.2(3) no . . . .
C22 C23 C24 C25 -1.1(3) no . . . .
C23 C24 C25 C26 0.9(3) no . . . .
C24 C25 C26 C21 0.2(3) no . . . .
C21 C27 C28 O6 67.96(18) no . . . .
C21 C27 C28 C29 -47.2(2) no . . . .
C21 C27 C28 C38 -176.00(13) no . . . .
O6 C28 C29 C30 -1.88(16) no . . . .
O6 C28 C29 C32 -177.73(12) no . . . .
O6 C28 C38 O9 126.47(17) no . . . .
O6 C28 C38 O10 -54.27(18) no . . . .
C27 C28 C29 C30 115.11(17) no . . . .
C27 C28 C29 C32 -60.7(2) no . . . .
C27 C28 C38 O9 9.8(2) no . . . .
C27 C28 C38 O10 -170.97(13) no . . . .
C29 C28 C38 O9 -119.88(19) no . . . .
C29 C28 C38 O10 59.4(2) no . . . .
C38 C28 C29 C30 -116.73(16) no . . . .
C38 C28 C29 C32 67.4(2) no . . . .
C28 C29 C30 O8 -177.49(15) no . . . .
C28 C29 C30 C31 1.25(18) no . . . .
C28 C29 C32 C33 -12.7(2) no . . . .
C28 C29 C32 C37 164.82(14) no . . . .
C30 C29 C32 C33 172.39(16) no . . . .
C30 C29 C32 C37 -10.1(3) no . . . .
C32 C29 C30 O8 -1.9(3) no . . . .
C32 C29 C30 C31 176.79(15) no . . . .
O8 C30 C31 O6 178.74(14) no . . . .
O8 C30 C31 O7 -1.1(3) no . . . .
C29 C30 C31 O6 -0.09(19) no . . . .
C29 C30 C31 O7 -179.91(16) no . . . .
C29 C32 C33 C34 175.54(14) no . . . .
C29 C32 C37 C36 -176.61(14) no . . . .
C33 C32 C37 C36 1.0(2) no . . . .
C37 C32 C33 C34 -2.1(3) no . . . .
C32 C33 C34 C35 1.3(3) no . . . .
C33 C34 C35 C36 0.7(3) no . . . .
C34 C35 C36 C37 -1.7(3) no . . . .
C35 C36 C37 C32 0.9(3) 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_1
_geom_contact_site_symmetry_2
O1 O3 3.5457(19) no . .
O1 O4 3.324(3) no . .
O1 O5 2.718(2) no . .
O1 C1 2.951(2) no . .
O1 C2 3.108(2) no . .
O2 O3 2.9426(18) no . .
O2 C8 3.443(3) no . .
O2 C9 3.474(3) no . .
O3 C12 3.117(3) no . .
O3 C13 3.024(3) no . .
O4 C7 2.782(3) no . .
O4 C9 3.547(3) no . .
O4 C17 3.528(3) no . .
O4 C19 2.707(3) no . .
O5 C9 2.905(2) no . .
O5 C10 3.400(3) no . .
O5 C11 3.320(3) no . .
O6 O8 3.5435(19) no . .
O6 O9 3.384(2) no . .
O6 O10 2.7092(18) no . .
O6 C21 2.973(2) no . .
O6 C26 3.091(2) no . .
O7 O8 2.9418(18) no . .
O7 C28 3.449(3) no . .
O7 C29 3.477(3) no . .
O8 C32 3.101(3) no . .
O8 C37 2.984(3) no . .
O9 C27 2.802(2) no . .
O9 C29 3.492(3) no . .
O9 C33 3.407(2) no . .
O9 C39 2.708(2) no . .
O9 C40 3.351(2) no . .
O10 C29 2.917(2) no . .
O10 C30 3.412(3) no . .
O10 C31 3.315(3) no . .
C1 C4 2.785(3) no . .
C1 C9 2.995(3) no . .
C1 C10 3.475(3) no . .
C1 C11 3.454(3) no . .
C2 C5 2.759(3) no . .
C2 C8 3.327(3) no . .
C2 C11 3.500(3) no . .
C3 C6 2.771(3) no . .
C6 C8 3.429(3) no . .
C6 C9 3.340(3) no . .
C6 C12 3.478(3) no . .
C7 C10 3.400(3) no . .
C7 C11 3.339(3) no . .
C7 C12 3.226(3) no . .
C7 C17 3.348(3) no . .
C8 C17 3.048(3) no . .
C10 C13 3.050(3) no . .
C10 C18 3.412(3) no . .
C11 C18 3.338(4) no . .
C12 C15 2.796(3) no . .
C12 C18 3.308(3) no . .
C13 C16 2.746(4) no . .
C14 C17 2.758(3) no . .
C17 C18 3.241(3) no . .
C18 C20 3.496(3) no . .
C21 C24 2.778(3) no . .
C21 C29 2.943(2) no . .
C21 C30 3.429(3) no . .
C21 C31 3.457(3) no . .
C21 C32 3.570(3) no . .
C22 C25 2.774(3) no . .
C22 C28 3.405(3) no . .
C22 C29 3.278(3) no . .
C22 C32 3.370(3) no . .
C23 C26 2.758(3) no . .
C26 C28 3.284(3) no . .
C26 C31 3.413(3) no . .
C27 C30 3.410(3) no . .
C27 C31 3.351(3) no . .
C27 C32 3.258(3) no . .
C27 C33 3.344(3) no . .
C28 C33 3.057(3) no . .
C30 C37 3.039(3) no . .
C30 C38 3.404(3) no . .
C31 C38 3.348(3) no . .
C32 C35 2.792(3) no . .
C32 C38 3.280(3) no . .
C33 C36 2.771(3) no . .
C33 C38 3.223(3) no . .
C34 C37 2.758(4) no . .
C38 C40 3.147(3) no . .
O1 C26 3.526(3) no . .
O2 O7 3.270(2) no . 1_565
O2 O8 2.641(2) no . 1_565
O2 C30 3.589(3) no . 1_565
O3 O7 2.741(2) no . 1_565
O3 C5 3.414(2) no . 2_666
O3 C13 3.596(2) no . 2_666
O3 C14 3.551(3) no . 2_666
O3 C40 3.483(2) no . 1_465
O4 C3 3.473(3) no . 1_455
O6 C2 3.347(3) no . .
O7 O2 3.270(2) no . 1_545
O7 O3 2.741(2) no . 1_545
O7 C15 3.574(2) no . 2_656
O8 O2 2.641(2) no . 1_545
O8 C20 3.301(3) no . 1_645
O8 C36 3.536(3) no . 2_647
O9 C19 3.541(3) no . 1_655
O9 C25 3.476(3) no . 1_655
C2 O6 3.347(3) no . .
C3 O4 3.473(3) no . 1_655
C4 C4 3.436(3) no . 2_756
C5 O3 3.414(2) no . 2_666
C5 C13 3.542(3) no . 2_666
C6 C7 3.427(3) no . 2_656
C7 C6 3.427(3) no . 2_656
C13 O3 3.596(2) no . 2_666
C13 C5 3.542(3) no . 2_666
C14 O3 3.551(3) no . 2_666
C15 O7 3.574(2) no . 2_656
C19 O9 3.541(3) no . 1_455
C20 O8 3.301(3) no . 1_465
C24 C24 3.456(3) no . 2_557
C25 O9 3.476(3) no . 1_455
C26 O1 3.526(3) no . .
C30 O2 3.589(3) no . 1_545
C36 O8 3.536(3) no . 2_647
C40 O3 3.483(2) no . 1_645
O1 H2 2.7943 no . .
O1 H7A 2.5687 no . .
O1 H7B 3.2554 no . .
O2 H3A 2.5587 no . .
O3 H13 2.3727 no . .
O4 H7A 2.6892 no . .
O4 H7B 2.6944 no . .
O4 H17 2.6593 no . .
O4 H19A 3.1148 no . .
O4 H19B 2.3570 no . .
O5 H17 3.3558 no . .
O5 H20A 3.2187 no . .
O5 H20B 2.5604 no . .
O5 H20C 2.5369 no . .
O6 H26 2.7778 no . .
O6 H27A 3.2600 no . .
O6 H27B 2.5521 no . .
O7 H8 2.5585 no . .
O8 H37 2.3172 no . .
O9 H27A 2.6273 no . .
O9 H27B 2.8264 no . .
O9 H33 2.5408 no . .
O9 H39A 2.3772 no . .
O9 H39B 3.5892 no . .
O9 H40C 2.9378 no . .
O10 H33 3.4440 no . .
O10 H40A 3.2662 no . .
O10 H40B 2.6253 no . .
O10 H40C 2.6009 no . .
C1 H3 3.2799 no . .
C1 H5 3.2722 no . .
C2 H4 3.2450 no . .
C2 H6 3.2484 no . .
C2 H7A 2.6430 no . .
C2 H7B 3.2855 no . .
C3 H5 3.2523 no . .
C4 H2 3.2417 no . .
C4 H6 3.2470 no . .
C5 H3 3.2539 no . .
C6 H2 3.2468 no . .
C6 H4 3.2490 no . .
C6 H7A 3.2530 no . .
C6 H7B 2.6062 no . .
C7 H2 2.6716 no . .
C7 H6 2.6831 no . .
C7 H17 2.9684 no . .
C8 H2 3.3180 no . .
C8 H6 3.4885 no . .
C8 H17 2.7230 no . .
C9 H3A 3.0664 no . .
C9 H6 3.2231 no . .
C9 H7A 3.3856 no . .
C9 H7B 2.8271 no . .
C9 H13 2.6358 no . .
C9 H17 2.6723 no . .
C10 H13 2.7604 no . .
C11 H2 3.3634 no . .
C11 H3A 2.4243 no . .
C12 H6 2.9699 no . .
C12 H7B 3.0359 no . .
C12 H14 3.2690 no . .
C12 H16 3.2638 no . .
C13 H6 3.3486 no . .
C13 H15 3.2560 no . .
C13 H17 3.2474 no . .
C14 H16 3.2317 no . .
C15 H13 3.2498 no . .
C15 H17 3.2473 no . .
C16 H14 3.2329 no . .
C17 H6 3.2452 no . .
C17 H7B 2.7836 no . .
C17 H13 3.2466 no . .
C17 H15 3.2527 no . .
C18 H7A 2.6787 no . .
C18 H7B 2.7105 no . .
C18 H17 2.5898 no . .
C18 H19A 2.8833 no . .
C18 H19B 2.4582 no . .
C18 H20C 3.5201 no . .
C21 H23 3.2642 no . .
C21 H25 3.2754 no . .
C22 H24 3.2482 no . .
C22 H26 3.2513 no . .
C22 H27A 2.6089 no . .
C22 H27B 3.2585 no . .
C23 H25 3.2521 no . .
C24 H22 3.2479 no . .
C24 H26 3.2431 no . .
C25 H23 3.2500 no . .
C26 H22 3.2535 no . .
C26 H24 3.2455 no . .
C26 H27A 3.2975 no . .
C26 H27B 2.6599 no . .
C27 H22 2.6815 no . .
C27 H26 2.6741 no . .
C27 H33 2.9395 no . .
C28 H22 3.4967 no . .
C28 H26 3.2916 no . .
C28 H33 2.7273 no . .
C29 H8 3.0658 no . .
C29 H22 3.2466 no . .
C29 H27A 2.8769 no . .
C29 H27B 3.3988 no . .
C29 H33 2.6764 no . .
C29 H37 2.6502 no . .
C30 H37 2.7488 no . .
C31 H8 2.4262 no . .
C31 H26 3.2687 no . .
C32 H22 2.9487 no . .
C32 H27A 3.1163 no . .
C32 H34 3.2676 no . .
C32 H36 3.2727 no . .
C33 H22 3.0878 no . .
C33 H27A 2.8092 no . .
C33 H35 3.2531 no . .
C33 H37 3.2659 no . .
C33 H40C 3.4948 no . .
C34 H36 3.2435 no . .
C35 H33 3.2515 no . .
C35 H37 3.2511 no . .
C36 H34 3.2418 no . .
C37 H22 3.4339 no . .
C37 H33 3.2668 no . .
C37 H35 3.2546 no . .
C38 H27A 2.6904 no . .
C38 H27B 2.7493 no . .
C38 H33 2.5875 no . .
C38 H39A 2.4826 no . .
C38 H39B 3.1587 no . .
C38 H40B 3.5336 no . .
C38 H40C 2.9160 no . .
H2 H3 2.3339 no . .
H2 H7A 2.4947 no . .
H2 H7B 3.5567 no . .
H3 H4 2.3301 no . .
H3A H13 3.1353 no . .
H4 H5 2.3247 no . .
H5 H6 2.3328 no . .
H6 H7A 3.5145 no . .
H6 H7B 2.4328 no . .
H6 H17 3.5319 no . .
H7B H17 2.3480 no . .
H8 H37 3.1044 no . .
H13 H14 2.3249 no . .
H14 H15 2.3348 no . .
H15 H16 2.3189 no . .
H16 H17 2.3193 no . .
H19A H20A 2.3234 no . .
H19A H20B 2.3088 no . .
H19A H20C 2.8178 no . .
H19B H20A 2.3062 no . .
H19B H20B 2.8178 no . .
H19B H20C 2.3259 no . .
H22 H23 2.3311 no . .
H22 H27A 2.4236 no . .
H22 H27B 3.5080 no . .
H22 H33 3.3395 no . .
H23 H24 2.3212 no . .
H24 H25 2.3311 no . .
H25 H26 2.3355 no . .
H26 H27A 3.5654 no . .
H26 H27B 2.5067 no . .
H27A H33 2.3193 no . .
H33 H34 2.3208 no . .
H33 H40C 3.0774 no . .
H34 H35 2.3212 no . .
H35 H36 2.3345 no . .
H36 H37 2.3265 no . .
H39A H40A 2.3396 no . .
H39A H40B 2.8477 no . .
H39A H40C 2.3636 no . .
H39B H40A 2.3578 no . .
H39B H40B 2.3453 no . .
H39B H40C 2.8479 no . .
O1 H26 2.6939 no . .
O1 H27B 2.9109 no . .
O2 H8 1.8491 no . 1_565
O2 H14 3.5684 no . 2_666
O2 H27B 3.2457 no . .
O2 H35 3.4981 no . 2_657
O2 H40A 3.1314 no . 1_465
O2 H40B 3.3576 no . 1_465
O3 H5 2.7778 no . 2_666
O3 H6 3.5080 no . 2_666
O3 H13 3.4123 no . 2_666
O3 H14 3.3302 no . 2_666
O3 H39B 3.0588 no . 1_465
O3 H40A 2.8902 no . 1_465
O3 H40B 3.4841 no . 1_465
O4 H3 2.6154 no . 1_455
O4 H4 3.5538 no . 1_455
O4 H5 3.2765 no . 2_656
O4 H25 3.4969 no . .
O4 H26 3.1638 no . .
O4 H39A 2.7004 no . 1_455
O5 H15 3.1592 no . 2_566
O5 H26 3.3582 no . .
O5 H40B 3.3124 no . 1_465
O6 H2 2.5284 no . .
O6 H7A 2.8399 no . .
O7 H3A 1.9456 no . 1_545
O7 H7A 3.1010 no . .
O7 H14 3.5994 no . 2_656
O7 H15 3.5423 no . 2_656
O7 H40A 2.6544 no . 1_455
O8 H19A 3.5102 no . 1_645
O8 H20A 2.6746 no . 1_645
O8 H20B 3.1232 no . 1_645
O8 H36 3.0233 no . 2_647
O9 H2 3.2320 no . .
O9 H3 3.3542 no . .
O9 H19B 2.6249 no . 1_655
O9 H25 2.5811 no . 1_655
O10 H2 3.2415 no . .
O10 H3 3.4860 no . .
O10 H15 3.0057 no . 2_656
O10 H16 3.2355 no . 2_656
O10 H20B 3.4127 no . 1_645
C1 H6 3.4528 no . 2_656
C1 H7B 3.2886 no . 2_656
C3 H4 3.3843 no . 2_756
C3 H14 3.1720 no . 2_666
C3 H16 3.4120 no . 2_656
C3 H19A 3.5927 no . 1_655
C3 H39A 3.5341 no . .
C4 H4 2.9334 no . 2_756
C4 H13 3.3111 no . 2_666
C4 H14 3.1550 no . 2_666
C4 H16 3.3575 no . 1_655
C4 H17 3.4053 no . 1_655
C5 H4 3.5863 no . 2_756
C5 H7B 3.0839 no . 2_656
C5 H13 2.8546 no . 2_666
C5 H14 3.5749 no . 2_666
C6 H7A 3.4367 no . 2_656
C6 H7B 2.6417 no . 2_656
C6 H13 3.2884 no . 2_666
C7 H6 3.0383 no . 2_656
C8 H26 3.3111 no . .
C10 H14 3.5466 no . 2_666
C10 H39B 3.5230 no . 1_465
C10 H40A 3.3029 no . 1_465
C10 H40B 3.3398 no . 1_465
C11 H8 3.0014 no . 1_565
C11 H27B 3.4926 no . .
C11 H40A 3.3487 no . 1_465
C11 H40B 3.2537 no . 1_465
C13 H5 3.5131 no . 2_666
C13 H13 3.5997 no . 2_666
C14 H3A 3.2803 no . 2_666
C14 H19A 3.1962 no . 2_566
C15 H19A 3.1818 no . 2_566
C15 H39B 3.5124 no . 2_656
C16 H4 3.1282 no . 1_455
C16 H39B 3.2540 no . 2_656
C17 H4 3.1459 no . 1_455
C18 H3 3.4933 no . 1_455
C18 H26 2.9876 no . .
C19 H3 3.3853 no . 1_455
C19 H14 3.5451 no . 2_566
C19 H15 3.2130 no . 2_566
C19 H25 3.3497 no . .
C20 H23 3.4192 no . 2_557
C20 H25 3.4852 no . .
C20 H34 3.3620 no . 2_657
C20 H35 3.3343 no . 2_657
C20 H37 3.5452 no . 1_465
C20 H40B 3.4699 no . 1_465
C21 H22 3.5165 no . 2_657
C21 H34 3.5952 no . 2_657
C22 H22 3.2480 no . 2_657
C22 H27A 3.0375 no . 2_657
C23 H20A 3.5857 no . 2_557
C23 H24 3.3347 no . 2_557
C23 H27A 3.3246 no . 2_657
C23 H33 3.4667 no . 2_657
C23 H34 3.5207 no . 2_657
C23 H36 3.2335 no . 2_647
C24 H24 2.9677 no . 2_557
C24 H33 3.5811 no . 1_455
C24 H34 3.4047 no . 1_455
C24 H34 3.3670 no . 2_657
C24 H36 3.2170 no . 2_647
C24 H40C 3.3490 no . 1_455
C25 H19B 3.4166 no . .
C25 H20C 3.2269 no . .
C25 H34 3.3066 no . 2_657
C25 H40C 3.0409 no . 1_455
C26 H20C 3.5041 no . .
C26 H34 3.4140 no . 2_657
C27 H2 3.5079 no . .
C27 H22 3.3034 no . 2_657
C28 H2 3.1388 no . .
C29 H20B 3.2079 no . 1_645
C30 H20A 3.3639 no . 1_645
C30 H20B 3.1545 no . 1_645
C31 H3A 3.0850 no . 1_545
C31 H7A 3.3701 no . .
C31 H15 3.4745 no . 2_656
C31 H40A 3.2912 no . 1_455
C32 H20B 3.3198 no . 1_645
C33 H24 3.2653 no . 1_655
C34 H20C 3.1588 no . 2_657
C34 H24 3.1330 no . 1_655
C35 H20C 3.2830 no . 2_657
C35 H40B 3.3768 no . 2_747
C35 H40C 3.4679 no . 2_747
C36 H37 3.5183 no . 2_647
C36 H40C 3.5575 no . 2_747
C37 H20A 3.3109 no . 1_645
C37 H20B 3.4895 no . 1_645
C37 H37 3.3373 no . 2_647
C38 H2 2.9093 no . .
C38 H3 3.5177 no . .
C38 H25 3.5474 no . 1_655
C39 H3 3.3304 no . .
C39 H5 3.4390 no . 2_756
C39 H15 3.4905 no . 2_656
C39 H16 3.2177 no . 2_656
C39 H25 3.4897 no . 1_655
C40 H3A 3.3155 no . 1_645
C40 H20B 3.5348 no . 1_645
C40 H25 3.3320 no . 1_655
C40 H35 3.0288 no . 2_747
C40 H36 3.5445 no . 2_747
H2 O6 2.5284 no . .
H2 O9 3.2320 no . .
H2 O10 3.2415 no . .
H2 C27 3.5079 no . .
H2 C28 3.1388 no . .
H2 C38 2.9093 no . .
H2 H27B 2.9070 no . .
H3 O4 2.6154 no . 1_655
H3 O9 3.3542 no . .
H3 O10 3.4860 no . .
H3 C18 3.4933 no . 1_655
H3 C19 3.3853 no . 1_655
H3 C38 3.5177 no . .
H3 C39 3.3304 no . .
H3 H4 3.4805 no . 2_756
H3 H14 3.4031 no . 2_666
H3 H16 3.4884 no . 2_656
H3 H17 3.5872 no . 1_655
H3 H19A 3.1283 no . 1_655
H3 H19B 2.8704 no . 1_655
H3 H39A 2.7205 no . .
H3 H39B 3.3848 no . .
H3A O7 1.9456 no . 1_565
H3A C14 3.2803 no . 2_666
H3A C31 3.0850 no . 1_565
H3A C40 3.3155 no . 1_465
H3A H5 3.0846 no . 2_666
H3A H6 3.5246 no . 2_666
H3A H8 3.0973 no . 1_565
H3A H14 3.0528 no . 2_666
H3A H39B 3.3168 no . 1_465
H3A H40A 2.5423 no . 1_465
H3A H40B 3.4368 no . 1_465
H4 O4 3.5538 no . 1_655
H4 C3 3.3843 no . 2_756
H4 C4 2.9334 no . 2_756
H4 C5 3.5863 no . 2_756
H4 C16 3.1282 no . 1_655
H4 C17 3.1459 no . 1_655
H4 H3 3.4805 no . 2_756
H4 H4 2.6843 no . 2_756
H4 H13 3.5553 no . 2_666
H4 H14 3.3851 no . 2_666
H4 H16 2.5388 no . 1_655
H4 H17 2.5760 no . 1_655
H5 O3 2.7778 no . 2_666
H5 O4 3.2765 no . 2_656
H5 C13 3.5131 no . 2_666
H5 C39 3.4390 no . 2_756
H5 H3A 3.0846 no . 2_666
H5 H7A 3.5488 no . 2_656
H5 H7B 3.2138 no . 2_656
H5 H13 2.8138 no . 2_666
H5 H16 3.3832 no . 1_655
H5 H39A 3.2575 no . 2_756
H5 H39B 2.7462 no . 2_756
H6 O3 3.5080 no . 2_666
H6 C1 3.4528 no . 2_656
H6 C7 3.0383 no . 2_656
H6 H3A 3.5246 no . 2_666
H6 H7A 2.8869 no . 2_656
H6 H7B 2.4790 no . 2_656
H6 H13 3.5039 no . 2_666
H7A O6 2.8399 no . .
H7A O7 3.1010 no . .
H7A C6 3.4367 no . 2_656
H7A C31 3.3701 no . .
H7A H5 3.5488 no . 2_656
H7A H6 2.8869 no . 2_656
H7A H26 3.0422 no . .
H7B C1 3.2886 no . 2_656
H7B C5 3.0839 no . 2_656
H7B C6 2.6417 no . 2_656
H7B H5 3.2138 no . 2_656
H7B H6 2.4790 no . 2_656
H7B H7B 3.3236 no . 2_656
H8 O2 1.8491 no . 1_545
H8 C11 3.0014 no . 1_545
H8 H3A 3.0973 no . 1_545
H8 H19A 3.3613 no . 1_645
H8 H20A 3.0147 no . 1_645
H8 H20B 3.5330 no . 1_645
H8 H36 3.1964 no . 2_647
H8 H40A 3.1817 no . 1_455
H13 O3 3.4123 no . 2_666
H13 C4 3.3111 no . 2_666
H13 C5 2.8546 no . 2_666
H13 C6 3.2884 no . 2_666
H13 C13 3.5997 no . 2_666
H13 H4 3.5553 no . 2_666
H13 H5 2.8138 no . 2_666
H13 H6 3.5039 no . 2_666
H13 H13 3.0091 no . 2_666
H14 O2 3.5684 no . 2_666
H14 O3 3.3302 no . 2_666
H14 O7 3.5994 no . 2_656
H14 C3 3.1720 no . 2_666
H14 C4 3.1550 no . 2_666
H14 C5 3.5749 no . 2_666
H14 C10 3.5466 no . 2_666
H14 C19 3.5451 no . 2_566
H14 H3 3.4031 no . 2_666
H14 H3A 3.0528 no . 2_666
H14 H4 3.3851 no . 2_666
H14 H19A 2.6025 no . 2_566
H15 O5 3.1592 no . 2_566
H15 O7 3.5423 no . 2_656
H15 O10 3.0057 no . 2_656
H15 C19 3.2130 no . 2_566
H15 C31 3.4745 no . 2_656
H15 C39 3.4905 no . 2_656
H15 H19A 2.5771 no . 2_566
H15 H20B 3.2692 no . 2_566
H15 H39B 3.0354 no . 2_656
H16 O10 3.2355 no . 2_656
H16 C3 3.4120 no . 2_656
H16 C4 3.3575 no . 1_455
H16 C39 3.2177 no . 2_656
H16 H3 3.4884 no . 2_656
H16 H4 2.5388 no . 1_455
H16 H5 3.3832 no . 1_455
H16 H39B 2.4899 no . 2_656
H17 C4 3.4053 no . 1_455
H17 H3 3.5872 no . 1_455
H17 H4 2.5760 no . 1_455
H19A O8 3.5102 no . 1_465
H19A C3 3.5927 no . 1_455
H19A C14 3.1962 no . 2_566
H19A C15 3.1818 no . 2_566
H19A H3 3.1283 no . 1_455
H19A H8 3.3613 no . 1_465
H19A H14 2.6025 no . 2_566
H19A H15 2.5771 no . 2_566
H19B O9 2.6249 no . 1_455
H19B C25 3.4166 no . .
H19B H3 2.8704 no . 1_455
H19B H25 2.6317 no . .
H19B H26 3.5360 no . .
H19B H39A 3.1055 no . 1_455
H20A O8 2.6746 no . 1_465
H20A C23 3.5857 no . 2_557
H20A C30 3.3639 no . 1_465
H20A C37 3.3109 no . 1_465
H20A H8 3.0147 no . 1_465
H20A H23 2.6677 no . 2_557
H20A H37 2.8714 no . 1_465
H20B O8 3.1232 no . 1_465
H20B O10 3.4127 no . 1_465
H20B C29 3.2079 no . 1_465
H20B C30 3.1545 no . 1_465
H20B C32 3.3198 no . 1_465
H20B C37 3.4895 no . 1_465
H20B C40 3.5348 no . 1_465
H20B H8 3.5330 no . 1_465
H20B H15 3.2692 no . 2_566
H20B H35 3.0375 no . 2_657
H20B H37 3.4156 no . 1_465
H20B H40B 2.7249 no . 1_465
H20C C25 3.2269 no . .
H20C C26 3.5041 no . .
H20C C34 3.1588 no . 2_657
H20C C35 3.2830 no . 2_657
H20C H23 3.3123 no . 2_557
H20C H25 2.9670 no . .
H20C H26 3.4477 no . .
H20C H34 2.4669 no . 2_657
H20C H35 2.7360 no . 2_657
H20C H40B 3.4971 no . 1_465
H22 C21 3.5165 no . 2_657
H22 C22 3.2480 no . 2_657
H22 C27 3.3034 no . 2_657
H22 H22 2.7554 no . 2_657
H22 H27A 2.5098 no . 2_657
H22 H27B 3.5934 no . 2_657
H23 C20 3.4192 no . 2_557
H23 H20A 2.6677 no . 2_557
H23 H20C 3.3123 no . 2_557
H23 H24 3.3621 no . 2_557
H23 H27A 3.0608 no . 2_657
H23 H33 3.4419 no . 2_657
H23 H36 3.3634 no . 2_647
H23 H37 3.1781 no . 2_647
H24 C23 3.3347 no . 2_557
H24 C24 2.9677 no . 2_557
H24 C33 3.2653 no . 1_455
H24 C34 3.1330 no . 1_455
H24 H23 3.3621 no . 2_557
H24 H24 2.7345 no . 2_557
H24 H33 2.7729 no . 1_455
H24 H34 2.5042 no . 1_455
H24 H36 3.3207 no . 2_647
H24 H40C 3.2608 no . 1_455
H25 O4 3.4969 no . .
H25 O9 2.5811 no . 1_455
H25 C19 3.3497 no . .
H25 C20 3.4852 no . .
H25 C38 3.5474 no . 1_455
H25 C39 3.4897 no . 1_455
H25 C40 3.3320 no . 1_455
H25 H19B 2.6317 no . .
H25 H20C 2.9670 no . .
H25 H33 3.4938 no . 1_455
H25 H39A 2.8888 no . 1_455
H25 H40A 3.4091 no . 1_455
H25 H40C 2.7210 no . 1_455
H26 O1 2.6939 no . .
H26 O4 3.1638 no . .
H26 O5 3.3582 no . .
H26 C8 3.3111 no . .
H26 C18 2.9876 no . .
H26 H7A 3.0422 no . .
H26 H19B 3.5360 no . .
H26 H20C 3.4477 no . .
H27A C22 3.0375 no . 2_657
H27A C23 3.3246 no . 2_657
H27A H22 2.5098 no . 2_657
H27A H23 3.0608 no . 2_657
H27B O1 2.9109 no . .
H27B O2 3.2457 no . .
H27B C11 3.4926 no . .
H27B H2 2.9070 no . .
H27B H22 3.5934 no . 2_657
H33 C23 3.4667 no . 2_657
H33 C24 3.5811 no . 1_655
H33 H23 3.4419 no . 2_657
H33 H24 2.7729 no . 1_655
H33 H25 3.4938 no . 1_655
H34 C20 3.3620 no . 2_657
H34 C21 3.5952 no . 2_657
H34 C23 3.5207 no . 2_657
H34 C24 3.4047 no . 1_655
H34 C24 3.3670 no . 2_657
H34 C25 3.3066 no . 2_657
H34 C26 3.4140 no . 2_657
H34 H20C 2.4669 no . 2_657
H34 H24 2.5042 no . 1_655
H35 O2 3.4981 no . 2_657
H35 C20 3.3343 no . 2_657
H35 C40 3.0288 no . 2_747
H35 H20B 3.0375 no . 2_657
H35 H20C 2.7360 no . 2_657
H35 H40A 3.3308 no . 2_747
H35 H40B 2.4801 no . 2_747
H35 H40C 2.8401 no . 2_747
H36 O8 3.0233 no . 2_647
H36 C23 3.2335 no . 2_647
H36 C24 3.2170 no . 2_647
H36 C40 3.5445 no . 2_747
H36 H8 3.1964 no . 2_647
H36 H23 3.3634 no . 2_647
H36 H24 3.3207 no . 2_647
H36 H37 3.2680 no . 2_647
H36 H40A 3.4439 no . 2_747
H36 H40C 3.0096 no . 2_747
H37 C20 3.5452 no . 1_645
H37 C36 3.5183 no . 2_647
H37 C37 3.3373 no . 2_647
H37 H20A 2.8714 no . 1_645
H37 H20B 3.4156 no . 1_645
H37 H23 3.1781 no . 2_647
H37 H36 3.2680 no . 2_647
H37 H37 2.9172 no . 2_647
H39A O4 2.7004 no . 1_655
H39A C3 3.5341 no . .
H39A H3 2.7205 no . .
H39A H5 3.2575 no . 2_756
H39A H19B 3.1055 no . 1_655
H39A H25 2.8888 no . 1_655
H39B O3 3.0588 no . 1_645
H39B C10 3.5230 no . 1_645
H39B C15 3.5124 no . 2_656
H39B C16 3.2540 no . 2_656
H39B H3 3.3848 no . .
H39B H3A 3.3168 no . 1_645
H39B H5 2.7462 no . 2_756
H39B H15 3.0354 no . 2_656
H39B H16 2.4899 no . 2_656
H40A O2 3.1314 no . 1_645
H40A O3 2.8902 no . 1_645
H40A O7 2.6544 no . 1_655
H40A C10 3.3029 no . 1_645
H40A C11 3.3487 no . 1_645
H40A C31 3.2912 no . 1_655
H40A H3A 2.5423 no . 1_645
H40A H8 3.1817 no . 1_655
H40A H25 3.4091 no . 1_655
H40A H35 3.3308 no . 2_747
H40A H36 3.4439 no . 2_747
H40B O2 3.3576 no . 1_645
H40B O3 3.4841 no . 1_645
H40B O5 3.3124 no . 1_645
H40B C10 3.3398 no . 1_645
H40B C11 3.2537 no . 1_645
H40B C20 3.4699 no . 1_645
H40B C35 3.3768 no . 2_747
H40B H3A 3.4368 no . 1_645
H40B H20B 2.7249 no . 1_645
H40B H20C 3.4971 no . 1_645
H40B H35 2.4801 no . 2_747
H40C C24 3.3490 no . 1_655
H40C C25 3.0409 no . 1_655
H40C C35 3.4679 no . 2_747
H40C C36 3.5575 no . 2_747
H40C H24 3.2608 no . 1_655
H40C H25 2.7210 no . 1_655
H40C H35 2.8401 no . 2_747
H40C H36 3.0096 no . 2_747

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O3 H3A O2 . . . 2.9426(18) 0.840 2.559 109.1 no
O3 H3A O7 . . 1_565 2.741(2) 0.840 1.946 157.5 no
O8 H8 O2 . . 1_545 2.641(2) 0.840 1.849 156.5 no
O8 H8 O7 . . . 2.9418(18) 0.840 2.559 109.0 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
