#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/69/4026938.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_4026938
loop_
_publ_author_name
'Arif Baran'
'Merve Bekarlar'
'Gökay Aydin'
'Mehmet Nebioglu'
'Ertan Şahin'
'Metin Balci'
_publ_contact_author_address
;
Department of Chemistry
University of Atatürk
25240-Erzurum
Turkey
;
_publ_contact_author_email       ertan@atauni.edu.tr
_publ_contact_author_fax         90(442)2314380
_publ_contact_author_name        'Ertan Şahin'
_publ_contact_author_phone       90(442)2360948
_publ_section_title
;
 Synthesis of Bishomoinositols and an Entry for Construction of a
 Substituted 3-Oxabicyclo[3.3.1]nonane Skeleton
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1244
_journal_page_last               1250
_journal_paper_doi               10.1021/jo202494v
_journal_volume                  77
_journal_year                    2012
_chemical_formula_moiety         'C16 H22 O9 '
_chemical_formula_sum            'C16 H22 O9'
_chemical_formula_weight         358.34
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.04(2)
_cell_length_b                   8.094(12)
_cell_length_c                   26.81(3)
_cell_measurement_reflns_used    197
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.3
_cell_volume                     3698(8)
_computing_cell_refinement       'CrystalClear 1.3.5'
_computing_data_collection       'CrsytalClear 1.3.5'
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    ORTEP3
_computing_publication_material  'CrystalStructure Ver. 3.5.1'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9925
_diffrn_measured_fraction_theta_max 0.9925
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID S'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            113812
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1520.00
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    riding
_refine_ls_number_parameters     495
_refine_ls_number_reflns         3327
_refine_ls_R_factor_gt           0.1000
_refine_ls_shift/su_max          0.0070
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    6.7607    -2.0576    5.2161
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0640
_reflns_number_gt                3327
_reflns_number_total             3726
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            jo202494v_si_002.cif
_cod_data_source_block           '__ArifBaranAB31230611'
_cod_original_cell_volume        3697.9(83)
_cod_original_sg_symbol_H-M      'P c a 21 '
_cod_original_formula_sum        'C16 H22 O9 '
_cod_database_code               4026938
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y,z+1/2
x+1/2,-y,z
-x,-y,z+1/2
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
O(6) O 0.5723(2) 0.0376(5) 0.2847(2) 0.0628(12) Uani 1.00 1 d
O(8) O 0.4152(2) 0.0100(4) 0.2648(2) 0.0487(10) Uani 1.00 1 d
O(15) O 0.3225(2) 0.5125(4) 0.1853(1) 0.0474(10) Uani 1.00 1 d
O(2) O 0.4148(2) -0.1571(5) 0.3883(2) 0.0608(12) Uani 1.00 1 d
O(4) O 0.5625(2) 0.2836(5) 0.3595(2) 0.0624(12) Uani 1.00 1 d
O(13) O 0.1651(3) 0.4777(5) 0.1630(2) 0.0633(13) Uani 1.00 1 d
O(17) O 0.3212(2) 0.6766(5) 0.0591(2) 0.0620(12) Uani 1.00 1 d
O(11) O 0.1772(2) 0.2372(5) 0.0880(2) 0.0638(12) Uani 1.00 1 d
O(5) O 0.5185(3) 0.5274(5) 0.3337(2) 0.082(2) Uani 1.00 1 d
C(18) C 0.2216(3) 0.4893(6) 0.1214(2) 0.049(1) Uani 1.00 1 d
O(12) O 0.2208(3) -0.0084(6) 0.1125(3) 0.092(2) Uani 1.00 1 d
O(10) O 0.3761(3) 0.3920(8) 0.0010(2) 0.102(2) Uani 1.00 1 d
O(16) O 0.2747(4) 0.7059(6) 0.2344(2) 0.100(2) Uani 1.00 1 d
C(1) C 0.4237(3) 0.2162(8) 0.3732(2) 0.057(2) Uani 1.00 1 d
O(3) O 0.3223(3) -0.3480(7) 0.3888(2) 0.108(2) Uani 1.00 1 d
C(20) C 0.3555(3) 0.5946(7) 0.1021(2) 0.053(2) Uani 1.00 1 d
O(9) O 0.4640(4) -0.1884(7) 0.2132(2) 0.100(2) Uani 1.00 1 d
O(1) O 0.3632(3) 0.1284(9) 0.4476(2) 0.105(2) Uani 1.00 1 d
O(14) O 0.0773(3) 0.6290(9) 0.1237(3) 0.120(2) Uani 1.00 1 d
C(4) C 0.4470(3) -0.0708(7) 0.3078(2) 0.048(1) Uani 1.00 1 d
C(6) C 0.3556(3) 0.1010(8) 0.3603(2) 0.059(2) Uani 1.00 1 d
C(24) C 0.3155(4) 0.3063(8) 0.0754(2) 0.062(2) Uani 1.00 1 d
C(2) C 0.4935(3) 0.2044(6) 0.3383(2) 0.052(2) Uani 1.00 1 d
O(18) O 0.4141(4) 0.8708(7) 0.0579(2) 0.112(2) Uani 1.00 1 d
C(21) C 0.3831(3) 0.4237(8) 0.0888(2) 0.059(2) Uani 1.00 1 d
C(11) C 0.5674(4) 0.4507(8) 0.3543(2) 0.061(2) Uani 1.00 1 d
C(17) C 0.2460(3) 0.3175(6) 0.1094(2) 0.052(2) Uani 1.00 1 d
C(3) C 0.5177(3) 0.0307(7) 0.3244(2) 0.050(2) Uani 1.00 1 d
C(5) C 0.3816(4) -0.0733(8) 0.3462(3) 0.065(2) Uani 1.00 1 d
C(25) C 0.1712(4) 0.0746(9) 0.0924(2) 0.065(2) Uani 1.00 1 d
C(16) C 0.4019(5) 0.0430(10) 0.1779(3) 0.078(2) Uani 1.00 1 d
C(29) C 0.3074(4) 0.5784(8) 0.2291(2) 0.059(2) Uani 1.00 1 d
C(19) C 0.2888(3) 0.5921(7) 0.1405(2) 0.053(2) Uani 1.00 1 d
C(26) C 0.1007(5) 0.0072(9) 0.0669(3) 0.077(2) Uani 1.00 1 d
C(9) C 0.3780(4) -0.2882(7) 0.4066(2) 0.060(2) Uani 1.00 1 d
C(13) C 0.6397(5) -0.0512(10) 0.2871(4) 0.084(3) Uani 1.00 1 d
C(8) C 0.4386(4) 0.1751(8) 0.4280(2) 0.069(2) Uani 1.00 1 d
C(12) C 0.6428(5) 0.5127(10) 0.3740(4) 0.099(3) Uani 1.00 1 d
C(22) C 0.4313(4) 0.4230(11) 0.0399(3) 0.082(2) Uani 1.00 1 d
C(27) C 0.0984(3) 0.5592(8) 0.1600(3) 0.063(2) Uani 1.00 1 d
O(7) O 0.6611(3) -0.1086(9) 0.3259(3) 0.135(3) Uani 1.00 1 d
C(15) C 0.4305(3) -0.0609(9) 0.2187(3) 0.064(2) Uani 1.00 1 d
C(7) C 0.3086(4) 0.1092(10) 0.4091(2) 0.082(2) Uani 1.00 1 d
C(28) C 0.0537(5) 0.5523(11) 0.2067(4) 0.102(3) Uani 1.00 1 d
C(30) C 0.3403(5) 0.4768(10) 0.2708(3) 0.085(3) Uani 1.00 1 d
C(32) C 0.3179(5) 0.8612(9) -0.0074(3) 0.088(2) Uani 1.00 1 d
C(10) C 0.4196(5) -0.3469(9) 0.4530(3) 0.090(3) Uani 1.00 1 d
C(31) C 0.3582(4) 0.8090(9) 0.0388(3) 0.075(2) Uani 1.00 1 d
C(23) C 0.3021(4) 0.3451(9) 0.0197(2) 0.079(2) Uani 1.00 1 d
C(14) C 0.6821(4) -0.0501(11) 0.2378(4) 0.106(3) Uani 1.00 1 d
H(1) H 0.4053(3) 0.3270(8) 0.3721(2) 0.069(2) Uiso 1.00 1 c
H(2) H 0.4803(3) 0.2587(6) 0.3080(2) 0.063(2) Uiso 1.00 1 c
H(3) H 0.5419(3) -0.0175(7) 0.3529(2) 0.060(2) Uiso 1.00 1 c
H(4) H 0.4620(3) -0.1805(7) 0.2995(2) 0.058(2) Uiso 1.00 1 c
H(5) H 0.3377(4) -0.1342(8) 0.3345(3) 0.078(2) Uiso 1.00 1 c
H(6) H 0.3264(3) 0.1475(8) 0.3335(2) 0.071(2) Uiso 1.00 1 c
H(7) H 0.2767(4) 0.0139(10) 0.4133(2) 0.098(3) Uiso 1.00 1 c
H(8) H 0.2764(4) 0.2051(10) 0.4092(2) 0.098(3) Uiso 1.00 1 c
H(9) H 0.4760(4) 0.0885(8) 0.4306(2) 0.082(2) Uiso 1.00 1 c
H(10) H 0.4572(4) 0.2695(8) 0.4454(2) 0.082(2) Uiso 1.00 1 c
H(11) H 0.3920(5) -0.4404(9) 0.4654(3) 0.108(3) Uiso 1.00 1 c
H(12) H 0.4722(5) -0.3773(9) 0.4456(3) 0.108(3) Uiso 1.00 1 c
H(13) H 0.4195(5) -0.2620(9) 0.4774(3) 0.107(3) Uiso 1.00 1 c
H(14) H 0.6483(5) 0.4864(10) 0.4083(4) 0.119(4) Uiso 1.00 1 c
H(15) H 0.6829(5) 0.4591(10) 0.3554(4) 0.119(4) Uiso 1.00 1 c
H(16) H 0.6470(5) 0.6289(10) 0.3696(4) 0.119(4) Uiso 1.00 1 c
H(17) H 0.7292(4) -0.1123(11) 0.2409(4) 0.128(4) Uiso 1.00 1 c
H(18) H 0.6500(4) -0.0978(11) 0.2127(4) 0.128(4) Uiso 1.00 1 c
H(19) H 0.6945(4) 0.0604(11) 0.2289(4) 0.128(4) Uiso 1.00 1 c
H(20) H 0.4290(5) 0.1452(10) 0.1804(3) 0.093(3) Uiso 1.00 1 c
H(21) H 0.4133(5) -0.0072(10) 0.1467(3) 0.093(3) Uiso 1.00 1 c
H(22) H 0.3470(5) 0.0620(10) 0.1804(3) 0.093(3) Uiso 1.00 1 c
H(23) H 0.2576(3) 0.2632(6) 0.1399(2) 0.062(2) Uiso 1.00 1 c
H(24) H 0.1979(3) 0.5382(6) 0.0930(2) 0.058(2) Uiso 1.00 1 c
H(25) H 0.2718(3) 0.7014(7) 0.1476(2) 0.063(2) Uiso 1.00 1 c
H(26) H 0.3979(3) 0.6583(7) 0.1147(2) 0.063(2) Uiso 1.00 1 c
H(27) H 0.4138(3) 0.3808(8) 0.1154(2) 0.071(2) Uiso 1.00 1 c
H(28) H 0.4714(4) 0.3417(11) 0.0414(3) 0.098(3) Uiso 1.00 1 c
H(29) H 0.4542(4) 0.5285(11) 0.0346(3) 0.098(3) Uiso 1.00 1 c
H(30) H 0.2647(4) 0.4310(9) 0.0157(2) 0.094(3) Uiso 1.00 1 c
H(31) H 0.2845(4) 0.2490(9) 0.0027(2) 0.094(3) Uiso 1.00 1 c
H(32) H 0.3360(4) 0.1976(8) 0.0782(2) 0.074(2) Uiso 1.00 1 c
H(33) H 0.0532(5) 0.0551(9) 0.0785(3) 0.092(3) Uiso 1.00 1 c
H(34) H 0.1072(5) 0.0310(9) 0.0324(3) 0.093(3) Uiso 1.00 1 c
H(35) H 0.0989(5) -0.1091(9) 0.0715(3) 0.092(3) Uiso 1.00 1 c
H(36) H 0.0833(5) 0.5941(11) 0.2339(4) 0.123(3) Uiso 1.00 1 c
H(37) H 0.0069(5) 0.6152(11) 0.2031(4) 0.123(3) Uiso 1.00 1 c
H(38) H 0.0405(5) 0.4400(11) 0.2128(4) 0.123(3) Uiso 1.00 1 c
H(39) H 0.3225(5) 0.3656(10) 0.2698(3) 0.102(3) Uiso 1.00 1 c
H(40) H 0.3956(5) 0.4792(10) 0.2664(3) 0.102(3) Uiso 1.00 1 c
H(41) H 0.3272(5) 0.5244(10) 0.3021(3) 0.102(3) Uiso 1.00 1 c
H(42) H 0.3445(5) 0.9544(9) -0.0208(3) 0.106(3) Uiso 1.00 1 c
H(43) H 0.3198(5) 0.7728(9) -0.0306(3) 0.106(3) Uiso 1.00 1 c
H(44) H 0.2647(5) 0.8894(9) -0.0009(3) 0.106(3) Uiso 1.00 1 c
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.011 0.006
;
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
C(3) O(6) C(13) 120.0(6) yes
C(4) O(8) C(15) 117.2(4) yes
C(29) O(15) C(19) 118.2(4) yes
C(5) O(2) C(9) 118.9(5) yes
C(2) O(4) C(11) 116.5(4) yes
C(18) O(13) C(27) 118.9(5) yes
C(20) O(17) C(31) 119.5(5) yes
C(17) O(11) C(25) 118.0(4) yes
C(17) C(18) C(19) 112.2(4) yes
C(17) C(18) H(24) 109.5(6) no
C(17) C(18) O(13) 106.7(4) yes
C(19) C(18) H(24) 111.4(6) no
C(19) C(18) O(13) 105.9(4) yes
H(24) C(18) O(13) 110.9(6) no
C(22) O(10) C(23) 112.2(5) yes
C(6) C(1) C(2) 114.6(5) yes
C(6) C(1) C(8) 102.2(5) yes
C(6) C(1) H(1) 108.6(6) no
C(2) C(1) C(8) 116.8(5) yes
C(2) C(1) H(1) 107.4(6) no
C(8) C(1) H(1) 106.9(6) no
C(21) C(20) C(19) 112.3(5) yes
C(21) C(20) H(26) 110.2(6) no
C(21) C(20) O(17) 111.0(4) yes
C(19) C(20) H(26) 109.4(6) no
C(19) C(20) O(17) 103.9(4) yes
H(26) C(20) O(17) 109.9(6) no
C(8) O(1) C(7) 110.6(5) yes
C(3) C(4) C(5) 112.8(5) yes
C(3) C(4) H(4) 111.0(5) no
C(3) C(4) O(8) 106.8(4) yes
C(5) C(4) H(4) 110.0(6) no
C(5) C(4) O(8) 106.0(4) yes
H(4) C(4) O(8) 110.0(5) no
C(5) C(6) C(7) 113.7(5) yes
C(5) C(6) H(6) 109.5(7) no
C(5) C(6) C(1) 113.5(5) yes
C(7) C(6) H(6) 110.6(6) no
C(7) C(6) C(1) 100.1(5) yes
H(6) C(6) C(1) 109.1(6) no
C(21) C(24) C(17) 114.4(5) yes
C(21) C(24) C(23) 102.3(5) yes
C(21) C(24) H(32) 106.1(7) no
C(17) C(24) C(23) 117.4(5) yes
C(17) C(24) H(32) 107.4(6) no
C(23) C(24) H(32) 108.6(6) no
C(3) C(2) H(2) 106.6(6) no
C(3) C(2) O(4) 106.5(4) yes
C(3) C(2) C(1) 115.1(5) yes
H(2) C(2) O(4) 108.7(6) no
H(2) C(2) C(1) 108.3(6) no
O(4) C(2) C(1) 111.4(4) yes
C(22) C(21) H(27) 110.0(7) no
C(22) C(21) C(20) 111.8(6) yes
C(22) C(21) C(24) 101.3(5) yes
H(27) C(21) C(20) 109.3(7) no
H(27) C(21) C(24) 111.3(7) no
C(20) C(21) C(24) 112.9(5) yes
C(12) C(11) O(4) 110.7(5) yes
C(12) C(11) O(5) 127.2(6) yes
O(4) C(11) O(5) 121.9(6) yes
H(23) C(17) O(11) 107.5(6) no
H(23) C(17) C(18) 107.6(6) no
H(23) C(17) C(24) 109.4(6) no
O(11) C(17) C(18) 106.1(4) yes
O(11) C(17) C(24) 111.7(4) yes
C(18) C(17) C(24) 114.2(5) yes
H(3) C(3) O(6) 109.5(5) no
H(3) C(3) C(4) 110.9(6) no
H(3) C(3) C(2) 107.7(6) no
O(6) C(3) C(4) 108.7(5) yes
O(6) C(3) C(2) 109.1(4) yes
C(4) C(3) C(2) 110.9(4) yes
H(5) C(5) O(2) 109.0(7) no
H(5) C(5) C(4) 111.1(7) no
H(5) C(5) C(6) 109.4(7) no
O(2) C(5) C(4) 104.6(5) yes
O(2) C(5) C(6) 111.0(5) yes
C(4) C(5) C(6) 111.6(5) yes
C(26) C(25) O(11) 112.7(6) yes
C(26) C(25) O(12) 124.5(6) yes
O(11) C(25) O(12) 122.6(6) yes
C(15) C(16) H(20) 106.6(8) no
C(15) C(16) H(21) 110.1(8) no
C(15) C(16) H(22) 111.6(8) no
H(20) C(16) H(21) 109(1) no
H(20) C(16) H(22) 109(1) no
H(21) C(16) H(22) 109(1) no
C(30) C(29) O(15) 111.7(5) yes
C(30) C(29) O(16) 124.6(6) yes
O(15) C(29) O(16) 123.6(5) yes
H(25) C(19) O(15) 111.2(6) no
H(25) C(19) C(18) 110.6(6) no
H(25) C(19) C(20) 110.4(6) no
O(15) C(19) C(18) 109.3(4) yes
O(15) C(19) C(20) 105.2(4) yes
C(18) C(19) C(20) 110.0(5) yes
H(33) C(26) H(34) 109(1) no
H(33) C(26) H(35) 109(1) no
H(33) C(26) C(25) 112.9(8) no
H(34) C(26) H(35) 109(1) no
H(34) C(26) C(25) 106.2(8) no
H(35) C(26) C(25) 109.3(8) no
C(10) C(9) O(2) 109.6(5) yes
C(10) C(9) O(3) 126.1(6) yes
O(2) C(9) O(3) 124.4(6) yes
O(7) C(13) C(14) 128.2(7) yes
O(7) C(13) O(6) 120.3(8) yes
C(14) C(13) O(6) 111.2(7) yes
H(9) C(8) H(10) 109.5(9) no
H(9) C(8) C(1) 110.0(6) no
H(9) C(8) O(1) 112.3(7) no
H(10) C(8) C(1) 110.6(7) no
H(10) C(8) O(1) 109.3(7) no
C(1) C(8) O(1) 105.1(5) yes
H(14) C(12) H(15) 109(1) no
H(14) C(12) H(16) 109(1) no
H(14) C(12) C(11) 110.9(9) no
H(15) C(12) H(16) 109(1) no
H(15) C(12) C(11) 106(1) no
H(16) C(12) C(11) 111.0(9) no
H(28) C(22) H(29) 109(1) no
H(28) C(22) O(10) 112.6(8) no
H(28) C(22) C(21) 110.4(8) no
H(29) C(22) O(10) 108.7(8) no
H(29) C(22) C(21) 109.9(8) no
O(10) C(22) C(21) 105.7(5) yes
C(28) C(27) O(13) 112.1(6) yes
C(28) C(27) O(14) 124.2(6) yes
O(13) C(27) O(14) 123.7(6) yes
O(8) C(15) O(9) 124.1(6) yes
O(8) C(15) C(16) 111.5(5) yes
O(9) C(15) C(16) 124.4(6) yes
H(7) C(7) H(8) 109.5(9) no
H(7) C(7) O(1) 112.5(8) no
H(7) C(7) C(6) 111.4(8) no
H(8) C(7) O(1) 106.8(8) no
H(8) C(7) C(6) 109.9(7) no
O(1) C(7) C(6) 106.7(5) yes
H(36) C(28) H(37) 109(1) no
H(36) C(28) H(38) 109(1) no
H(36) C(28) C(27) 111.4(9) no
H(37) C(28) H(38) 109(1) no
H(37) C(28) C(27) 109(1) no
H(38) C(28) C(27) 107.8(9) no
H(39) C(30) H(40) 109(1) no
H(39) C(30) H(41) 109(1) no
H(39) C(30) C(29) 112.4(9) no
H(40) C(30) H(41) 109(1) no
H(40) C(30) C(29) 105.6(8) no
H(41) C(30) C(29) 110.4(9) no
C(31) C(32) H(42) 108.8(8) no
C(31) C(32) H(43) 108.6(8) no
C(31) C(32) H(44) 111.0(8) no
H(42) C(32) H(43) 109.5(9) no
H(42) C(32) H(44) 109(1) no
H(43) C(32) H(44) 109(1) no
H(11) C(10) H(12) 109(1) no
H(11) C(10) H(13) 109.5(9) no
H(11) C(10) C(9) 107.9(8) no
H(12) C(10) H(13) 109(1) no
H(12) C(10) C(9) 110.6(8) no
H(13) C(10) C(9) 109.9(8) no
O(17) C(31) O(18) 122.1(7) yes
O(17) C(31) C(32) 110.2(6) yes
O(18) C(31) C(32) 127.6(7) yes
H(30) C(23) H(31) 109.5(9) no
H(30) C(23) O(10) 111.3(8) no
H(30) C(23) C(24) 111.0(7) no
H(31) C(23) O(10) 109.4(7) no
H(31) C(23) C(24) 110.2(7) no
O(10) C(23) C(24) 105.4(5) yes
H(17) C(14) H(18) 109(1) no
H(17) C(14) H(19) 109(1) no
H(17) C(14) C(13) 109(1) no
H(18) C(14) H(19) 109(1) no
H(18) C(14) C(13) 110.0(9) no
H(19) C(14) C(13) 109(1) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O(6) C(3) 1.415(7) yes
O(6) C(13) 1.356(9) yes
O(8) C(4) 1.432(6) yes
O(8) C(15) 1.386(8) yes
O(15) C(29) 1.318(7) yes
O(15) C(19) 1.479(7) yes
O(2) C(5) 1.432(8) yes
O(2) C(9) 1.328(7) yes
O(4) C(2) 1.456(6) yes
O(4) C(11) 1.362(7) yes
O(13) C(18) 1.477(7) yes
O(13) C(27) 1.316(7) yes
O(17) C(20) 1.453(7) yes
O(17) C(31) 1.357(8) yes
O(11) C(17) 1.458(7) yes
O(11) C(25) 1.325(8) yes
O(5) C(11) 1.175(8) yes
C(18) C(17) 1.487(7) yes
C(18) C(19) 1.505(8) yes
C(18) H(24) 0.950(8) no
O(12) C(25) 1.206(9) yes
O(10) C(22) 1.426(9) yes
O(10) C(23) 1.409(9) yes
O(16) C(29) 1.181(8) yes
C(1) C(6) 1.529(8) yes
C(1) C(2) 1.517(8) yes
C(1) C(8) 1.528(8) yes
C(1) H(1) 0.950(9) no
O(3) C(9) 1.167(9) yes
C(20) C(21) 1.504(9) yes
C(20) C(19) 1.533(8) yes
C(20) H(26) 0.950(8) no
O(9) C(15) 1.189(9) yes
O(1) C(8) 1.439(9) yes
O(1) C(7) 1.400(8) yes
O(14) C(27) 1.18(1) yes
C(4) C(3) 1.526(7) yes
C(4) C(5) 1.517(8) yes
C(4) H(4) 0.950(7) no
C(6) C(5) 1.526(9) yes
C(6) C(7) 1.536(9) yes
C(6) H(6) 0.950(8) no
C(24) C(21) 1.536(9) yes
C(24) C(17) 1.496(8) yes
C(24) C(23) 1.542(8) yes
C(24) H(32) 0.950(9) no
C(2) C(3) 1.511(8) yes
C(2) H(2) 0.950(8) no
O(18) C(31) 1.19(1) yes
C(21) C(22) 1.547(9) yes
C(21) H(27) 0.950(9) no
C(11) C(12) 1.48(1) yes
C(17) H(23) 0.950(7) no
C(3) H(3) 0.950(8) no
C(5) H(5) 0.950(9) no
C(25) C(26) 1.49(1) yes
C(16) C(15) 1.46(1) yes
C(16) H(20) 0.95(1) no
C(16) H(21) 0.95(1) no
C(16) H(22) 0.95(1) no
C(29) C(30) 1.50(1) yes
C(19) H(25) 0.950(8) no
C(26) H(33) 0.95(1) no
C(26) H(34) 0.95(1) no
C(26) H(35) 0.95(1) no
C(9) C(10) 1.508(9) yes
C(13) O(7) 1.20(1) yes
C(13) C(14) 1.51(1) yes
C(8) H(9) 0.950(9) no
C(8) H(10) 0.950(9) no
C(12) H(14) 0.95(2) no
C(12) H(15) 0.95(1) no
C(12) H(16) 0.95(1) no
C(22) H(28) 0.95(1) no
C(22) H(29) 0.95(1) no
C(27) C(28) 1.47(1) yes
C(7) H(7) 0.95(1) no
C(7) H(8) 0.95(1) no
C(28) H(36) 0.95(1) no
C(28) H(37) 0.95(1) no
C(28) H(38) 0.95(1) no
C(30) H(39) 0.95(1) no
C(30) H(40) 0.95(1) no
C(30) H(41) 0.95(1) no
C(32) C(31) 1.48(1) yes
C(32) H(42) 0.95(1) no
C(32) H(43) 0.95(1) no
C(32) H(44) 0.95(1) no
C(10) H(11) 0.95(1) no
C(10) H(12) 0.95(1) no
C(10) H(13) 0.95(1) no
C(23) H(30) 0.95(1) no
C(23) H(31) 0.95(1) no
C(14) H(17) 0.95(1) no
C(14) H(18) 0.95(1) no
C(14) H(19) 0.95(1) 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
O(6) O(8) 2.740(5) yes 55501
O(6) O(4) 2.830(6) yes 55501
O(6) O(9) 3.230(7) yes 55501
O(6) C(4) 2.391(6) yes 55501
O(6) C(2) 2.385(7) yes 55501
O(6) O(7) 2.214(8) yes 55501
O(6) C(15) 3.100(7) yes 55501
O(6) C(14) 2.364(9) yes 55501
O(6) H(2) 2.460(7) no 55501
O(6) H(3) 1.950(8) no 55501
O(6) H(4) 2.610(7) no 55501
O(6) H(17) 3.161(9) no 55501
O(6) H(18) 2.58(1) no 55501
O(6) H(19) 2.571(9) no 55501
O(6) H(36) 3.28(1) no 56503
O(8) O(6) 2.740(5) yes 55501
O(8) O(2) 3.577(6) yes 55501
O(8) O(16) 3.529(7) yes 54501
O(8) C(1) 3.356(7) yes 55501
O(8) O(9) 2.277(6) yes 55501
O(8) C(6) 2.851(7) yes 55501
O(8) C(2) 2.853(7) yes 55501
O(8) C(3) 2.375(7) yes 55501
O(8) C(5) 2.356(8) yes 55501
O(8) C(16) 2.356(8) yes 55501
O(8) H(2) 2.575(6) no 55501
O(8) H(3) 3.208(7) no 55501
O(8) H(4) 1.970(6) no 55501
O(8) H(5) 2.569(8) no 55501
O(8) H(6) 2.632(7) no 55501
O(8) H(20) 2.525(8) no 55501
O(8) H(21) 3.169(8) no 55501
O(8) H(22) 2.579(8) no 55501
O(8) H(39) 3.286(9) no 55501
O(15) O(13) 2.762(6) yes 55501
O(15) C(18) 2.433(7) yes 55501
O(15) O(16) 2.203(6) yes 55501
O(15) C(20) 2.394(7) yes 55501
O(15) O(9) 3.498(7) yes 56501
O(15) C(24) 3.389(7) yes 55501
O(15) C(21) 2.876(7) yes 55501
O(15) C(17) 2.887(6) yes 55501
O(15) C(30) 2.331(9) yes 55501
O(15) H(20) 3.485(9) no 55501
O(15) H(23) 2.603(6) no 55501
O(15) H(24) 3.267(7) no 55501
O(15) H(25) 2.026(7) no 55501
O(15) H(26) 2.574(7) no 55501
O(15) H(27) 2.658(7) no 55501
O(15) H(37) 3.342(9) no 56503
O(15) H(39) 2.561(9) no 55501
O(15) H(40) 2.521(9) no 55501
O(15) H(41) 3.135(9) no 55501
O(2) O(8) 3.577(6) yes 55501
O(2) O(5) 3.433(6) yes 54501
O(2) C(1) 3.052(7) yes 55501
O(2) O(3) 2.208(7) yes 55501
O(2) O(1) 2.940(7) yes 55501
O(2) C(4) 2.334(6) yes 55501
O(2) C(6) 2.439(7) yes 55501
O(2) C(2) 3.486(7) yes 55501
O(2) C(3) 2.884(7) yes 55501
O(2) C(8) 2.920(7) yes 55501
O(2) C(7) 2.869(9) yes 55501
O(2) C(10) 2.319(8) yes 55501
O(2) H(3) 2.621(6) no 55501
O(2) H(4) 2.519(6) no 55501
O(2) H(5) 1.960(8) no 55501
O(2) H(6) 3.241(7) no 55501
O(2) H(7) 2.811(8) no 55501
O(2) H(9) 2.515(8) no 55501
O(2) H(11) 3.112(8) no 55501
O(2) H(12) 2.547(8) no 55501
O(2) H(13) 2.538(8) no 55501
O(4) O(6) 2.830(6) yes 55501
O(4) O(5) 2.220(6) yes 55501
O(4) C(1) 2.455(7) yes 55501
O(4) C(3) 2.378(7) yes 55501
O(4) C(13) 3.583(9) yes 55501
O(4) C(8) 2.934(7) yes 55501
O(4) C(12) 2.337(9) yes 55501
O(4) H(1) 2.723(7) no 55501
O(4) H(2) 1.976(7) no 55501
O(4) H(3) 2.468(7) no 55501
O(4) H(9) 2.881(7) no 55501
O(4) H(10) 2.923(7) no 55501
O(4) H(14) 2.56(1) no 55501
O(4) H(15) 2.498(9) no 55501
O(4) H(16) 3.155(9) no 55501
O(4) H(36) 3.53(1) no 56503
O(4) H(43) 3.594(8) no 66504
O(13) O(15) 2.762(6) yes 55501
O(13) O(11) 2.808(6) yes 55501
O(13) O(16) 3.249(7) yes 55501
O(13) O(14) 2.203(7) yes 55501
O(13) C(17) 2.379(7) yes 55501
O(13) C(29) 3.112(7) yes 55501
O(13) C(19) 2.381(7) yes 55501
O(13) C(28) 2.31(1) yes 55501
O(13) H(23) 2.427(7) no 55501
O(13) H(24) 2.021(7) no 55501
O(13) H(25) 2.599(7) no 55501
O(13) H(36) 2.54(1) no 55501
O(13) H(37) 3.11(1) no 55501
O(13) H(38) 2.53(1) no 55501
O(17) C(18) 2.823(7) yes 55501
O(17) O(12) 3.388(7) yes 56501
O(17) O(10) 2.933(7) yes 55501
O(17) C(24) 3.030(8) yes 55501
O(17) O(18) 2.231(7) yes 55501
O(17) C(21) 2.436(7) yes 55501
O(17) C(17) 3.450(7) yes 55501
O(17) C(19) 2.353(7) yes 55501
O(17) C(22) 2.828(9) yes 55501
O(17) C(32) 2.326(8) yes 55501
O(17) C(23) 2.902(8) yes 55501
O(17) H(24) 2.548(7) no 55501
O(17) H(25) 2.526(7) no 55501
O(17) H(26) 1.988(7) no 55501
O(17) H(27) 3.240(7) no 55501
O(17) H(29) 2.646(9) no 55501
O(17) H(30) 2.496(8) no 55501
O(17) H(42) 3.130(8) no 55501
O(17) H(43) 2.528(8) no 55501
O(17) H(44) 2.546(8) no 55501
O(11) O(13) 2.808(6) yes 55501
O(11) C(18) 2.354(7) yes 55501
O(11) O(12) 2.222(6) yes 55501
O(11) C(24) 2.445(7) yes 55501
O(11) C(26) 2.342(8) yes 55501
O(11) C(27) 3.510(8) yes 55501
O(11) C(23) 2.939(8) yes 55501
O(11) H(23) 1.965(7) no 55501
O(11) H(24) 2.465(7) no 55501
O(11) H(30) 2.904(8) no 55501
O(11) H(31) 2.929(8) no 55501
O(11) H(32) 2.738(7) no 55501
O(11) H(33) 2.589(8) no 55501
O(11) H(34) 2.535(8) no 55501
O(11) H(35) 3.136(8) no 55501
O(5) O(2) 3.433(6) yes 56501
O(5) O(4) 2.220(6) yes 55501
O(5) C(1) 3.174(8) yes 55501
O(5) C(4) 3.542(7) yes 56501
O(5) C(2) 2.652(7) yes 55501
O(5) C(9) 3.433(8) yes 56501
O(5) C(12) 2.38(1) yes 55501
O(5) C(28) 3.52(1) yes 56503
O(5) C(30) 3.50(1) yes 55501
O(5) H(1) 2.722(8) no 55501
O(5) H(2) 2.372(7) no 55501
O(5) H(4) 2.713(7) no 56501
O(5) H(12) 3.195(9) no 56501
O(5) H(14) 3.00(1) no 55501
O(5) H(15) 2.91(1) no 55501
O(5) H(16) 2.53(1) no 55501
O(5) H(36) 3.06(1) no 56503
O(5) H(38) 3.27(1) no 56503
O(5) H(40) 2.79(1) no 55501
O(5) H(41) 3.37(1) no 55501
C(18) O(15) 2.433(7) yes 55501
C(18) O(17) 2.823(7) yes 55501
C(18) O(11) 2.354(7) yes 55501
C(18) C(20) 2.489(8) yes 55501
C(18) O(14) 2.708(8) yes 55501
C(18) C(24) 2.505(8) yes 55501
C(18) C(21) 2.936(8) yes 55501
C(18) C(25) 3.551(9) yes 55501
C(18) C(29) 3.316(8) yes 55501
C(18) C(27) 2.407(8) yes 55501
C(18) C(23) 3.268(9) yes 55501
C(18) H(23) 1.993(7) no 55501
C(18) H(25) 2.042(8) no 55501
C(18) H(26) 3.305(8) no 55501
C(18) H(27) 3.394(8) no 55501
C(18) H(30) 2.966(8) no 55501
C(18) H(32) 3.274(8) no 55501
O(12) O(17) 3.388(7) yes 54501
O(12) O(11) 2.222(6) yes 55501
O(12) C(24) 3.176(8) yes 55501
O(12) C(17) 2.674(7) yes 55501
O(12) C(16) 3.57(1) yes 55501
O(12) C(19) 3.516(7) yes 54501
O(12) C(26) 2.39(1) yes 55501
O(12) C(31) 3.400(9) yes 54501
O(12) H(21) 3.41(1) no 55501
O(12) H(22) 2.87(1) no 55501
O(12) H(23) 2.401(7) no 55501
O(12) H(25) 2.675(8) no 54501
O(12) H(32) 2.736(8) no 55501
O(12) H(33) 3.042(9) no 55501
O(12) H(34) 2.91(1) no 55501
O(12) H(35) 2.49(1) no 55501
O(12) H(44) 3.24(1) no 54501
O(10) O(17) 2.933(7) yes 55501
O(10) C(20) 3.187(8) yes 55501
O(10) C(24) 2.349(8) yes 55501
O(10) C(21) 2.370(8) yes 55501
O(10) C(31) 3.54(1) yes 55501
O(10) H(27) 3.134(8) no 55501
O(10) H(28) 1.994(9) no 55501
O(10) H(29) 1.95(1) no 55501
O(10) H(30) 1.965(9) no 55501
O(10) H(31) 1.944(9) no 55501
O(10) H(32) 2.687(8) no 55501
O(10) H(43) 3.34(1) no 55501
O(16) O(8) 3.529(7) yes 56501
O(16) O(15) 2.203(6) yes 55501
O(16) O(13) 3.249(7) yes 55501
O(16) O(9) 3.386(8) yes 56501
O(16) C(19) 2.692(7) yes 55501
O(16) C(15) 3.284(8) yes 56501
O(16) C(30) 2.38(1) yes 55501
O(16) H(5) 3.167(8) no 56501
O(16) H(22) 3.453(9) no 56501
O(16) H(25) 2.329(7) no 55501
O(16) H(36) 3.38(1) no 55501
O(16) H(39) 3.03(1) no 55501
O(16) H(40) 2.89(1) no 55501
O(16) H(41) 2.50(1) no 55501
C(1) O(8) 3.356(7) yes 55501
C(1) O(2) 3.052(7) yes 55501
C(1) O(4) 2.455(7) yes 55501
C(1) O(5) 3.174(8) yes 55501
C(1) O(1) 2.356(8) yes 55501
C(1) C(4) 2.938(8) yes 55501
C(1) C(11) 3.139(9) yes 55501
C(1) C(3) 2.556(8) yes 55501
C(1) C(5) 2.555(9) yes 55501
C(1) C(7) 2.350(9) yes 55501
C(1) H(2) 2.027(8) no 55501
C(1) H(3) 2.817(8) no 55501
C(1) H(5) 3.357(9) no 55501
C(1) H(6) 2.047(8) no 55501
C(1) H(7) 3.179(9) no 55501
C(1) H(8) 2.690(9) no 55501
C(1) H(9) 2.057(9) no 55501
C(1) H(10) 2.064(8) no 55501
C(1) H(39) 3.48(1) no 55501
C(1) H(40) 3.60(1) no 55501
C(1) H(41) 3.54(1) no 55501
O(3) O(2) 2.208(7) yes 55501
O(3) C(5) 2.696(9) yes 55501
O(3) C(30) 3.48(1) yes 54501
O(3) C(10) 2.39(1) yes 55501
O(3) H(1) 3.020(8) no 54501
O(3) H(5) 2.277(9) no 55501
O(3) H(7) 3.10(1) no 55501
O(3) H(11) 2.487(9) no 55501
O(3) H(12) 2.98(1) no 55501
O(3) H(13) 2.98(1) no 55501
O(3) H(41) 2.55(1) no 54501
O(3) H(43) 3.39(1) no 54502
C(20) O(15) 2.394(7) yes 55501
C(20) C(18) 2.489(8) yes 55501
C(20) O(10) 3.187(8) yes 55501
C(20) C(24) 2.534(9) yes 55501
C(20) O(18) 2.721(8) yes 55501
C(20) C(17) 2.923(8) yes 55501
C(20) C(29) 3.507(8) yes 55501
C(20) C(22) 2.526(9) yes 55501
C(20) C(31) 2.427(9) yes 55501
C(20) C(23) 3.128(9) yes 55501
C(20) H(21) 3.58(1) no 56501
C(20) H(23) 3.316(8) no 55501
C(20) H(24) 2.734(8) no 55501
C(20) H(25) 2.066(8) no 55501
C(20) H(27) 2.027(8) no 55501
C(20) H(28) 3.28(1) no 55501
C(20) H(29) 2.528(9) no 55501
C(20) H(30) 3.085(9) no 55501
C(20) H(32) 3.293(9) no 55501
O(9) O(6) 3.230(7) yes 55501
O(9) O(8) 2.277(6) yes 55501
O(9) O(15) 3.498(7) yes 54501
O(9) O(16) 3.386(8) yes 54501
O(9) C(4) 2.725(7) yes 55501
O(9) C(3) 3.590(8) yes 55501
O(9) C(16) 2.350(9) yes 55501
O(9) C(29) 3.297(8) yes 54501
O(9) C(28) 3.32(1) yes 55503
O(9) H(4) 2.317(7) no 55501
O(9) H(18) 3.252(9) no 55501
O(9) H(20) 2.902(9) no 55501
O(9) H(21) 2.464(9) no 55501
O(9) H(22) 2.98(1) no 55501
O(9) H(26) 3.128(8) no 54501
O(9) H(37) 3.54(1) no 55503
O(9) H(38) 2.42(1) no 55503
O(9) H(40) 3.26(1) no 54501
O(1) O(2) 2.940(7) yes 55501
O(1) C(1) 2.356(8) yes 55501
O(1) C(6) 2.357(8) yes 55501
O(1) C(5) 3.187(9) yes 55501
O(1) C(26) 3.400(9) yes 55502
O(1) C(9) 3.555(9) yes 55501
O(1) H(1) 2.684(8) no 55501
O(1) H(6) 3.127(8) no 55501
O(1) H(7) 1.969(9) no 55501
O(1) H(8) 1.905(9) no 55501
O(1) H(9) 2.003(9) no 55501
O(1) H(10) 1.969(9) no 55501
O(1) H(11) 3.56(1) no 56501
O(1) H(13) 3.40(1) no 55501
O(1) H(31) 3.076(9) no 55502
O(1) H(34) 2.459(9) no 55502
O(1) H(44) 3.22(1) no 54502
O(14) O(13) 2.203(7) yes 55501
O(14) C(18) 2.708(8) yes 55501
O(14) C(26) 3.44(1) yes 56501
O(14) C(28) 2.35(1) yes 55501
O(14) H(24) 2.334(8) no 55501
O(14) H(25) 3.427(7) no 55501
O(14) H(35) 2.57(1) no 56501
O(14) H(36) 2.97(1) no 55501
O(14) H(37) 2.45(1) no 55501
O(14) H(38) 2.91(1) no 55501
C(4) O(6) 2.391(6) yes 55501
C(4) O(2) 2.334(6) yes 55501
C(4) O(5) 3.542(7) yes 54501
C(4) C(1) 2.938(8) yes 55501
C(4) O(9) 2.725(7) yes 55501
C(4) C(6) 2.518(8) yes 55501
C(4) C(2) 2.501(7) yes 55501
C(4) C(9) 3.392(8) yes 55501
C(4) C(13) 3.334(9) yes 55501
C(4) C(15) 2.406(8) yes 55501
C(4) H(2) 2.727(7) no 55501
C(4) H(3) 2.066(7) no 55501
C(4) H(5) 2.060(8) no 55501
C(4) H(6) 2.797(8) no 55501
C(4) H(9) 3.571(8) no 55501
C(6) O(8) 2.851(7) yes 55501
C(6) O(2) 2.439(7) yes 55501
C(6) O(1) 2.357(8) yes 55501
C(6) C(4) 2.518(8) yes 55501
C(6) C(2) 2.563(8) yes 55501
C(6) C(3) 2.980(7) yes 55501
C(6) C(9) 3.408(8) yes 55501
C(6) C(8) 2.379(8) yes 55501
C(6) H(1) 2.041(8) no 55501
C(6) H(2) 2.848(8) no 55501
C(6) H(3) 3.323(7) no 55501
C(6) H(4) 3.336(8) no 55501
C(6) H(5) 2.048(9) no 55501
C(6) H(7) 2.079(9) no 55501
C(6) H(8) 2.063(9) no 55501
C(6) H(9) 2.789(8) no 55501
C(6) H(10) 3.173(9) no 55501
C(6) H(39) 3.28(1) no 55501
C(24) O(15) 3.389(7) yes 55501
C(24) O(17) 3.030(8) yes 55501
C(24) O(11) 2.445(7) yes 55501
C(24) C(18) 2.505(8) yes 55501
C(24) O(12) 3.176(8) yes 55501
C(24) O(10) 2.349(8) yes 55501
C(24) C(20) 2.534(9) yes 55501
C(24) C(25) 3.125(9) yes 55501
C(24) C(19) 2.934(8) yes 55501
C(24) C(22) 2.38(1) yes 55501
C(24) C(23) 1.542(8) yes 55501
C(24) H(21) 3.59(1) no 55501
C(24) H(22) 3.482(9) no 55501
C(24) H(23) 2.021(8) no 55501
C(24) H(24) 2.786(8) no 55501
C(24) H(26) 3.346(9) no 55501
C(24) H(27) 2.079(9) no 55501
C(24) H(28) 2.82(1) no 55501
C(24) H(29) 3.16(1) no 55501
C(24) H(30) 2.081(9) no 55501
C(24) H(31) 2.072(9) no 55501
C(2) O(6) 2.385(7) yes 55501
C(2) O(8) 2.853(7) yes 55501
C(2) O(2) 3.486(7) yes 55501
C(2) O(5) 2.652(7) yes 55501
C(2) C(4) 2.501(7) yes 55501
C(2) C(6) 2.563(8) yes 55501
C(2) C(11) 2.397(8) yes 55501
C(2) C(5) 2.954(8) yes 55501
C(2) C(13) 3.52(1) yes 55501
C(2) C(8) 2.593(8) yes 55501
C(2) H(1) 2.016(8) no 55501
C(2) H(3) 2.015(7) no 55501
C(2) H(4) 3.327(7) no 55501
C(2) H(6) 2.887(7) no 55501
C(2) H(9) 2.663(8) no 55501
C(2) H(10) 2.985(8) no 55501
C(2) H(36) 3.58(1) no 56503
C(2) H(40) 3.38(1) no 55501
O(18) O(17) 2.231(7) yes 55501
O(18) C(20) 2.721(8) yes 55501
O(18) C(16) 3.513(9) yes 56501
O(18) C(26) 3.34(1) yes 56503
O(18) C(32) 2.40(1) yes 55501
O(18) H(21) 2.579(9) no 56501
O(18) H(26) 2.314(8) no 55501
O(18) H(29) 2.92(1) no 55501
O(18) H(32) 3.010(9) no 56501
O(18) H(33) 2.51(1) no 56503
O(18) H(34) 3.45(1) no 56503
O(18) H(42) 2.512(9) no 55501
O(18) H(43) 2.974(9) no 55501
O(18) H(44) 3.00(1) no 55501
C(21) O(15) 2.876(7) yes 55501
C(21) O(17) 2.436(7) yes 55501
C(21) C(18) 2.936(8) yes 55501
C(21) O(10) 2.370(8) yes 55501
C(21) O(14) 3.464(8) yes 56503
C(21) C(17) 2.549(8) yes 55501
C(21) C(19) 2.522(8) yes 55501
C(21) C(22) 1.547(9) yes 55501
C(21) C(31) 3.42(1) yes 55501
C(21) C(23) 2.397(9) yes 55501
C(21) H(20) 3.42(1) no 55501
C(21) H(23) 2.852(8) no 55501
C(21) H(24) 3.291(8) no 55501
C(21) H(25) 3.337(8) no 55501
C(21) H(26) 2.037(9) no 55501
C(21) H(28) 2.079(9) no 55501
C(21) H(29) 2.07(1) no 55501
C(21) H(30) 2.814(9) no 55501
C(21) H(31) 3.187(9) no 55501
C(21) H(32) 2.018(9) no 55501
C(11) C(1) 3.139(9) yes 55501
C(11) C(2) 2.397(8) yes 55501
C(11) C(3) 3.593(8) yes 55501
C(11) H(1) 2.976(9) no 55501
C(11) H(2) 2.481(8) no 55501
C(11) H(10) 3.412(9) no 55501
C(11) H(12) 3.25(1) no 56501
C(11) H(14) 2.02(1) no 55501
C(11) H(15) 1.97(1) no 55501
C(11) H(16) 2.02(1) no 55501
C(11) H(36) 3.26(1) no 56503
C(17) O(15) 2.887(6) yes 55501
C(17) O(13) 2.379(7) yes 55501
C(17) O(17) 3.450(7) yes 55501
C(17) O(12) 2.674(7) yes 55501
C(17) C(20) 2.923(8) yes 55501
C(17) C(21) 2.549(8) yes 55501
C(17) C(25) 2.387(9) yes 55501
C(17) C(19) 2.484(8) yes 55501
C(17) C(27) 3.463(8) yes 55501
C(17) C(23) 2.596(8) yes 55501
C(17) H(22) 3.295(9) no 55501
C(17) H(24) 2.014(7) no 55501
C(17) H(25) 3.302(8) no 55501
C(17) H(27) 2.909(8) no 55501
C(17) H(30) 2.693(8) no 55501
C(17) H(31) 2.986(8) no 55501
C(17) H(32) 1.998(8) no 55501
C(3) O(8) 2.375(7) yes 55501
C(3) O(2) 2.884(7) yes 55501
C(3) O(4) 2.378(7) yes 55501
C(3) C(1) 2.556(8) yes 55501
C(3) O(9) 3.590(8) yes 55501
C(3) C(6) 2.980(7) yes 55501
C(3) C(11) 3.593(8) yes 55501
C(3) C(5) 2.535(8) yes 55501
C(3) C(13) 2.40(1) yes 55501
C(3) C(8) 3.301(8) yes 55501
C(3) O(7) 2.690(8) yes 55501
C(3) C(15) 3.286(9) yes 55501
C(3) H(1) 3.324(8) no 55501
C(3) H(2) 2.002(8) no 55501
C(3) H(4) 2.067(8) no 55501
C(3) H(5) 3.356(8) no 55501
C(3) H(6) 3.403(7) no 55501
C(3) H(9) 2.970(9) no 55501
C(5) O(8) 2.356(8) yes 55501
C(5) C(1) 2.555(9) yes 55501
C(5) O(3) 2.696(9) yes 55501
C(5) O(1) 3.187(9) yes 55501
C(5) C(2) 2.954(8) yes 55501
C(5) C(3) 2.535(8) yes 55501
C(5) C(9) 2.377(9) yes 55501
C(5) C(8) 3.129(9) yes 55501
C(5) C(15) 3.520(9) yes 55501
C(5) C(7) 2.56(1) yes 55501
C(5) H(1) 3.338(9) no 55501
C(5) H(2) 3.332(8) no 55501
C(5) H(3) 2.774(8) no 55501
C(5) H(4) 2.048(8) no 55501
C(5) H(6) 2.048(9) no 55501
C(5) H(7) 2.632(9) no 55501
C(5) H(8) 3.34(1) no 55501
C(5) H(9) 3.068(9) no 55501
C(5) H(41) 3.59(1) no 54501
C(25) C(18) 3.551(9) yes 55501
C(25) C(24) 3.125(9) yes 55501
C(25) C(17) 2.387(9) yes 55501
C(25) H(23) 2.474(8) no 55501
C(25) H(31) 3.391(9) no 55501
C(25) H(32) 3.004(9) no 55501
C(25) H(33) 2.05(1) no 55501
C(25) H(34) 1.98(1) no 55501
C(25) H(35) 2.01(1) no 55501
C(25) H(44) 3.32(1) no 54501
C(16) O(8) 2.356(8) yes 55501
C(16) O(12) 3.57(1) yes 55501
C(16) O(9) 2.350(9) yes 55501
C(16) O(18) 3.513(9) yes 54501
C(16) H(23) 3.202(9) no 55501
C(16) H(26) 3.546(9) no 54501
C(16) H(27) 3.21(1) no 55501
C(16) H(32) 3.158(9) no 55501
C(16) H(37) 3.36(1) no 56503
C(29) O(13) 3.112(7) yes 55501
C(29) C(18) 3.316(8) yes 55501
C(29) C(20) 3.507(8) yes 55501
C(29) O(9) 3.297(8) yes 56501
C(29) C(19) 2.401(8) yes 55501
C(29) H(23) 3.600(8) no 55501
C(29) H(25) 2.478(8) no 55501
C(29) H(26) 3.496(8) no 55501
C(29) H(39) 2.06(1) no 55501
C(29) H(40) 1.98(1) no 55501
C(29) H(41) 2.03(1) no 55501
C(19) O(13) 2.381(7) yes 55501
C(19) O(17) 2.353(7) yes 55501
C(19) O(12) 3.516(7) yes 56501
C(19) O(16) 2.692(7) yes 55501
C(19) C(24) 2.934(8) yes 55501
C(19) C(21) 2.522(8) yes 55501
C(19) C(17) 2.484(8) yes 55501
C(19) C(29) 2.401(8) yes 55501
C(19) C(27) 3.296(8) yes 55501
C(19) C(31) 3.451(9) yes 55501
C(19) H(23) 2.715(8) no 55501
C(19) H(24) 2.052(8) no 55501
C(19) H(26) 2.055(8) no 55501
C(19) H(27) 2.814(8) no 55501
C(26) O(11) 2.342(8) yes 55501
C(26) O(12) 2.39(1) yes 55501
C(26) O(14) 3.44(1) yes 54501
C(26) H(44) 3.47(1) no 54501
C(9) O(5) 3.433(8) yes 54501
C(9) O(1) 3.555(9) yes 55501
C(9) C(4) 3.392(8) yes 55501
C(9) C(6) 3.408(8) yes 55501
C(9) C(5) 2.377(9) yes 55501
C(9) C(7) 3.43(1) yes 55501
C(9) H(1) 3.283(8) no 54501
C(9) H(4) 3.325(8) no 55501
C(9) H(5) 2.401(9) no 55501
C(9) H(7) 3.00(1) no 55501
C(9) H(9) 3.535(9) no 55501
C(9) H(11) 2.014(9) no 55501
C(9) H(12) 2.05(1) no 55501
C(9) H(13) 2.037(9) no 55501
C(9) H(41) 3.30(1) no 54501
C(13) O(4) 3.583(9) yes 55501
C(13) C(4) 3.334(9) yes 55501
C(13) C(2) 3.52(1) yes 55501
C(13) C(3) 2.40(1) yes 55501
C(13) H(3) 2.44(1) no 55501
C(13) H(4) 3.222(9) no 55501
C(13) H(6) 3.50(1) no 55503
C(13) H(16) 3.41(1) no 54501
C(13) H(17) 2.03(1) no 55501
C(13) H(18) 2.04(1) no 55501
C(13) H(19) 2.03(1) no 55501
C(8) O(2) 2.920(7) yes 55501
C(8) O(4) 2.934(7) yes 55501
C(8) C(6) 2.379(8) yes 55501
C(8) C(2) 2.593(8) yes 55501
C(8) C(3) 3.301(8) yes 55501
C(8) C(5) 3.129(9) yes 55501
C(8) C(7) 2.33(1) yes 55501
C(8) H(1) 2.020(9) no 55501
C(8) H(2) 3.365(8) no 55501
C(8) H(3) 3.097(8) no 55501
C(8) H(6) 3.181(8) no 55501
C(8) H(7) 3.08(1) no 55501
C(8) H(8) 2.82(1) no 55501
C(8) H(11) 3.36(1) no 56501
C(8) H(34) 3.13(1) no 55502
C(12) O(4) 2.337(9) yes 55501
C(12) O(5) 2.38(1) yes 55501
C(12) O(10) 3.51(1) yes 66504
C(12) O(3) 3.36(1) yes 55503
C(12) O(7) 3.34(1) yes 56501
C(12) H(8) 3.36(1) no 56503
C(12) H(12) 3.60(1) no 56501
C(12) H(43) 3.51(1) no 66504
C(22) O(17) 2.828(9) yes 55501
C(22) C(20) 2.526(9) yes 55501
C(22) O(14) 3.379(9) yes 56503
C(22) C(24) 2.38(1) yes 55501
C(22) C(21) 1.547(9) yes 55501
C(22) C(31) 3.36(1) yes 55501
C(22) C(23) 2.35(1) yes 55501
C(22) H(26) 2.82(1) no 55501
C(22) H(27) 2.074(9) no 55501
C(22) H(30) 2.91(1) no 55501
C(22) H(31) 3.04(1) no 55501
C(22) H(32) 2.65(1) no 55501
C(27) O(11) 3.510(8) yes 55501
C(27) C(18) 2.407(8) yes 55501
C(27) C(17) 3.463(8) yes 55501
C(27) C(19) 3.296(8) yes 55501
C(27) H(24) 2.476(8) no 55501
C(27) H(25) 3.187(8) no 55501
C(27) H(35) 3.58(1) no 56501
C(27) H(36) 2.02(1) no 55501
C(27) H(37) 1.99(1) no 55501
C(27) H(38) 1.98(1) no 55501
O(7) O(6) 2.214(8) yes 55501
O(7) C(6) 3.441(8) yes 55503
O(7) C(3) 2.690(8) yes 55501
O(7) C(12) 3.34(1) yes 54501
O(7) C(7) 3.36(1) yes 55503
O(7) C(14) 2.44(1) yes 55501
O(7) H(3) 2.277(8) no 55501
O(7) H(4) 3.514(8) no 55501
O(7) H(6) 2.842(8) no 55503
O(7) H(7) 3.16(1) no 55503
O(7) H(8) 3.08(1) no 55503
O(7) H(16) 2.44(1) no 54501
O(7) H(17) 2.56(1) no 55501
O(7) H(18) 3.04(1) no 55501
O(7) H(19) 2.99(1) no 55501
C(15) O(6) 3.100(7) yes 55501
C(15) O(16) 3.284(8) yes 54501
C(15) C(4) 2.406(8) yes 55501
C(15) C(3) 3.286(9) yes 55501
C(15) C(5) 3.520(9) yes 55501
C(15) H(4) 2.434(8) no 55501
C(15) H(5) 3.534(9) no 55501
C(15) H(20) 1.96(1) no 55501
C(15) H(21) 2.00(1) no 55501
C(15) H(22) 2.02(1) no 55501
C(7) O(2) 2.869(9) yes 55501
C(7) C(1) 2.350(9) yes 55501
C(7) C(5) 2.56(1) yes 55501
C(7) C(9) 3.43(1) yes 55501
C(7) C(8) 2.33(1) yes 55501
C(7) H(1) 2.61(1) no 55501
C(7) H(5) 2.85(1) no 55501
C(7) H(6) 2.071(9) no 55501
C(7) H(9) 2.92(1) no 55501
C(7) H(10) 3.01(1) no 55501
C(7) H(31) 3.18(1) no 55502
C(7) H(42) 3.45(1) no 54502
C(7) H(44) 3.25(1) no 54502
C(28) O(13) 2.31(1) yes 55501
C(28) O(14) 2.35(1) yes 55501
C(30) O(15) 2.331(9) yes 55501
C(30) O(5) 3.50(1) yes 55501
C(30) O(16) 2.38(1) yes 55501
C(30) O(3) 3.48(1) yes 56501
C(30) H(1) 3.17(1) no 55501
C(30) H(2) 3.13(1) no 55501
C(30) H(4) 3.55(1) no 56501
C(30) H(5) 3.58(1) no 56501
C(30) H(6) 3.16(1) no 55501
C(30) H(37) 3.45(1) no 56503
C(32) O(17) 2.326(8) yes 55501
C(32) O(18) 2.40(1) yes 55501
C(32) H(31) 3.20(1) no 56501
C(32) H(32) 3.573(9) no 56501
C(10) O(2) 2.319(8) yes 55501
C(10) O(3) 2.39(1) yes 55501
C(10) C(22) 3.50(1) yes 65504
C(10) H(1) 3.425(9) no 54501
C(10) H(10) 3.18(1) no 54501
C(10) H(28) 3.01(1) no 65504
C(10) H(29) 3.40(1) no 65504
C(31) O(12) 3.400(9) yes 56501
C(31) O(10) 3.54(1) yes 55501
C(31) C(20) 2.427(9) yes 55501
C(31) C(21) 3.42(1) yes 55501
C(31) C(19) 3.451(9) yes 55501
C(31) C(22) 3.36(1) yes 55501
C(31) H(21) 3.39(1) no 56501
C(31) H(25) 3.380(9) no 55501
C(31) H(26) 2.467(9) no 55501
C(31) H(29) 2.80(1) no 55501
C(31) H(30) 3.50(1) no 55501
C(31) H(32) 3.34(1) no 56501
C(31) H(42) 2.00(1) no 55501
C(31) H(43) 2.00(1) no 55501
C(31) H(44) 2.02(1) no 55501
C(23) O(17) 2.902(8) yes 55501
C(23) O(11) 2.939(8) yes 55501
C(23) C(18) 3.268(9) yes 55501
C(23) C(20) 3.128(9) yes 55501
C(23) C(24) 1.542(8) yes 55501
C(23) C(21) 2.397(9) yes 55501
C(23) C(17) 2.596(8) yes 55501
C(23) C(22) 2.35(1) yes 55501
C(23) H(23) 3.375(8) no 55501
C(23) H(24) 3.074(9) no 55501
C(23) H(27) 3.208(9) no 55501
C(23) H(28) 2.94(1) no 55501
C(23) H(29) 3.01(1) no 55501
C(23) H(32) 2.053(9) no 55501
C(23) H(42) 3.42(1) no 54501
C(14) O(6) 2.364(9) yes 55501
C(14) O(12) 3.46(1) yes 55503
C(14) O(16) 3.20(1) yes 56503
C(14) O(7) 2.44(1) yes 55501
C(14) H(22) 3.20(1) no 55503
C(14) H(23) 3.39(1) no 55503
H(1) O(4) 2.723(7) no 55501
H(1) O(5) 2.722(8) no 55501
H(1) O(3) 3.020(8) no 56501
H(1) O(1) 2.684(8) no 55501
H(1) C(6) 2.041(8) no 55501
H(1) C(2) 2.016(8) no 55501
H(1) C(11) 2.976(9) no 55501
H(1) C(3) 3.324(8) no 55501
H(1) C(5) 3.338(9) no 55501
H(1) C(9) 3.283(8) no 56501
H(1) C(8) 2.020(9) no 55501
H(1) C(7) 2.61(1) no 55501
H(1) C(30) 3.17(1) no 55501
H(1) C(10) 3.425(9) no 56501
H(2) O(6) 2.460(7) no 55501
H(2) O(8) 2.575(6) no 55501
H(2) O(4) 1.976(7) no 55501
H(2) O(5) 2.372(7) no 55501
H(2) C(1) 2.027(8) no 55501
H(2) C(4) 2.727(7) no 55501
H(2) C(6) 2.848(8) no 55501
H(2) C(11) 2.481(8) no 55501
H(2) C(3) 2.002(8) no 55501
H(2) C(5) 3.332(8) no 55501
H(2) C(8) 3.365(8) no 55501
H(2) C(28) 3.36(1) no 56503
H(2) C(30) 3.13(1) no 55501
H(3) O(6) 1.950(8) no 55501
H(3) O(8) 3.208(7) no 55501
H(3) O(2) 2.621(6) no 55501
H(3) O(4) 2.468(7) no 55501
H(3) C(1) 2.817(8) no 55501
H(3) C(4) 2.066(7) no 55501
H(3) C(6) 3.323(7) no 55501
H(3) C(2) 2.015(7) no 55501
H(3) C(5) 2.774(8) no 55501
H(3) C(13) 2.44(1) no 55501
H(3) C(8) 3.097(8) no 55501
H(3) O(7) 2.277(8) no 55501
H(4) O(6) 2.610(7) no 55501
H(4) O(8) 1.970(6) no 55501
H(4) O(2) 2.519(6) no 55501
H(4) O(5) 2.713(7) no 54501
H(4) O(9) 2.317(7) no 55501
H(4) C(6) 3.336(8) no 55501
H(4) C(2) 3.327(7) no 55501
H(4) C(3) 2.067(8) no 55501
H(4) C(5) 2.048(8) no 55501
H(4) C(9) 3.325(8) no 55501
H(4) C(13) 3.222(9) no 55501
H(4) O(7) 3.514(8) no 55501
H(4) C(15) 2.434(8) no 55501
H(4) C(30) 3.55(1) no 54501
H(5) O(8) 2.569(8) no 55501
H(5) O(2) 1.960(8) no 55501
H(5) O(16) 3.167(8) no 54501
H(5) C(1) 3.357(9) no 55501
H(5) O(3) 2.277(9) no 55501
H(5) C(4) 2.060(8) no 55501
H(5) C(6) 2.048(9) no 55501
H(5) C(3) 3.356(8) no 55501
H(5) C(9) 2.401(9) no 55501
H(5) C(15) 3.534(9) no 55501
H(5) C(7) 2.85(1) no 55501
H(5) C(30) 3.58(1) no 54501
H(6) O(8) 2.632(7) no 55501
H(6) O(2) 3.241(7) no 55501
H(6) C(1) 2.047(8) no 55501
H(6) O(1) 3.127(8) no 55501
H(6) C(4) 2.797(8) no 55501
H(6) C(2) 2.887(7) no 55501
H(6) C(3) 3.403(7) no 55501
H(6) C(5) 2.048(9) no 55501
H(6) C(8) 3.181(8) no 55501
H(6) C(7) 2.071(9) no 55501
H(6) C(30) 3.16(1) no 55501
H(7) O(2) 2.811(8) no 55501
H(7) C(1) 3.179(9) no 55501
H(7) O(3) 3.10(1) no 55501
H(7) O(1) 1.969(9) no 55501
H(7) C(6) 2.079(9) no 55501
H(7) C(5) 2.632(9) no 55501
H(7) C(9) 3.00(1) no 55501
H(7) C(8) 3.08(1) no 55501
H(7) C(32) 2.94(1) no 54502
H(8) C(1) 2.690(9) no 55501
H(8) O(1) 1.905(9) no 55501
H(8) C(6) 2.063(9) no 55501
H(8) C(5) 3.34(1) no 55501
H(8) C(8) 2.82(1) no 55501
H(8) C(23) 3.442(9) no 55502
H(9) O(2) 2.515(8) no 55501
H(9) O(4) 2.881(7) no 55501
H(9) C(1) 2.057(9) no 55501
H(9) O(1) 2.003(9) no 55501
H(9) C(4) 3.571(8) no 55501
H(9) C(6) 2.789(8) no 55501
H(9) C(2) 2.663(8) no 55501
H(9) C(3) 2.970(9) no 55501
H(9) C(5) 3.068(9) no 55501
H(9) C(9) 3.535(9) no 55501
H(9) C(7) 2.92(1) no 55501
H(10) O(4) 2.923(7) no 55501
H(10) C(1) 2.064(8) no 55501
H(10) O(1) 1.969(9) no 55501
H(10) C(6) 3.173(9) no 55501
H(10) C(2) 2.985(8) no 55501
H(10) C(11) 3.412(9) no 55501
H(10) C(7) 3.01(1) no 55501
H(10) C(10) 3.18(1) no 56501
H(11) O(2) 3.112(8) no 55501
H(11) O(3) 2.487(9) no 55501
H(11) O(1) 3.56(1) no 54501
H(11) C(9) 2.014(9) no 55501
H(11) C(8) 3.36(1) no 54501
H(12) O(2) 2.547(8) no 55501
H(12) O(5) 3.195(9) no 54501
H(12) O(10) 2.985(9) no 65504
H(12) O(3) 2.98(1) no 55501
H(12) C(11) 3.25(1) no 54501
H(12) C(9) 2.05(1) no 55501
H(12) C(12) 3.60(1) no 54501
H(12) C(22) 3.04(1) no 65504
H(13) O(2) 2.538(8) no 55501
H(13) O(3) 2.98(1) no 55501
H(13) O(1) 3.40(1) no 55501
H(13) C(26) 3.26(1) no 55502
H(13) C(9) 2.037(9) no 55501
H(13) C(22) 3.31(1) no 65504
H(14) O(4) 2.56(1) no 55501
H(14) O(5) 3.00(1) no 55501
H(14) O(10) 2.71(1) no 66504
H(14) O(3) 3.21(1) no 55503
H(14) C(11) 2.02(1) no 55501
H(14) C(23) 3.39(1) no 66504
H(15) O(4) 2.498(9) no 55501
H(15) O(5) 2.91(1) no 55501
H(15) O(3) 2.69(1) no 55503
H(15) C(11) 1.97(1) no 55501
H(15) C(30) 3.55(1) no 56503
H(16) O(4) 3.155(9) no 55501
H(16) O(5) 2.53(1) no 55501
H(16) O(10) 3.55(1) no 66504
H(16) C(11) 2.02(1) no 55501
H(16) C(13) 3.41(1) no 56501
H(16) O(7) 2.44(1) no 56501
H(17) O(6) 3.161(9) no 55501
H(17) O(8) 3.338(8) no 55503
H(17) O(12) 3.58(1) no 55503
H(17) O(16) 3.38(1) no 56503
H(17) C(16) 3.44(1) no 55503
H(17) C(13) 2.03(1) no 55501
H(17) O(7) 2.56(1) no 55501
H(17) C(30) 3.60(1) no 55503
H(18) O(6) 2.58(1) no 55501
H(18) O(13) 3.36(1) no 55503
H(18) O(11) 3.56(1) no 55503
H(18) O(12) 3.07(1) no 55503
H(18) O(9) 3.252(9) no 55501
H(18) C(25) 3.25(1) no 55503
H(18) C(13) 2.04(1) no 55501
H(18) O(7) 3.04(1) no 55501
H(19) O(6) 2.571(9) no 55501
H(19) O(12) 3.18(1) no 55503
H(19) O(16) 2.34(1) no 56503
H(19) C(29) 3.50(1) no 56503
H(19) C(13) 2.03(1) no 55501
H(19) O(7) 2.99(1) no 55501
H(20) O(8) 2.525(8) no 55501
H(20) O(15) 3.485(9) no 55501
H(20) O(9) 2.902(9) no 55501
H(20) O(14) 3.47(1) no 56503
H(20) C(21) 3.42(1) no 55501
H(20) C(15) 1.96(1) no 55501
H(20) C(28) 3.32(1) no 56503
H(21) O(8) 3.169(8) no 55501
H(21) O(12) 3.41(1) no 55501
H(21) C(20) 3.58(1) no 54501
H(21) O(9) 2.464(9) no 55501
H(21) C(24) 3.59(1) no 55501
H(21) O(18) 2.579(9) no 54501
H(21) C(15) 2.00(1) no 55501
H(21) C(31) 3.39(1) no 54501
H(22) O(8) 2.579(8) no 55501
H(22) O(12) 2.87(1) no 55501
H(22) O(16) 3.453(9) no 54501
H(22) O(9) 2.98(1) no 55501
H(22) C(24) 3.482(9) no 55501
H(22) C(17) 3.295(9) no 55501
H(22) C(15) 2.02(1) no 55501
H(23) O(15) 2.603(6) no 55501
H(23) O(13) 2.427(7) no 55501
H(23) O(11) 1.965(7) no 55501
H(23) C(18) 1.993(7) no 55501
H(23) O(12) 2.401(7) no 55501
H(23) C(20) 3.316(8) no 55501
H(23) C(24) 2.021(8) no 55501
H(23) C(21) 2.852(8) no 55501
H(23) C(25) 2.474(8) no 55501
H(23) C(16) 3.202(9) no 55501
H(23) C(29) 3.600(8) no 55501
H(23) C(19) 2.715(8) no 55501
H(23) C(23) 3.375(8) no 55501
H(24) O(15) 3.267(7) no 55501
H(24) O(13) 2.021(7) no 55501
H(24) O(17) 2.548(7) no 55501
H(24) O(11) 2.465(7) no 55501
H(24) C(20) 2.734(8) no 55501
H(24) O(14) 2.334(8) no 55501
H(24) C(24) 2.786(8) no 55501
H(24) C(21) 3.291(8) no 55501
H(24) C(17) 2.014(7) no 55501
H(24) C(19) 2.052(8) no 55501
H(24) C(27) 2.476(8) no 55501
H(24) C(23) 3.074(9) no 55501
H(25) O(15) 2.026(7) no 55501
H(25) O(13) 2.599(7) no 55501
H(25) O(17) 2.526(7) no 55501
H(25) C(18) 2.042(8) no 55501
H(25) O(12) 2.675(8) no 56501
H(25) O(16) 2.329(7) no 55501
H(25) C(20) 2.066(8) no 55501
H(25) O(14) 3.427(7) no 55501
H(25) C(21) 3.337(8) no 55501
H(25) C(17) 3.302(8) no 55501
H(25) C(29) 2.478(8) no 55501
H(25) C(27) 3.187(8) no 55501
H(25) C(31) 3.380(9) no 55501
H(26) O(15) 2.574(7) no 55501
H(26) O(17) 1.988(7) no 55501
H(26) C(18) 3.305(8) no 55501
H(26) O(9) 3.128(8) no 56501
H(26) C(24) 3.346(9) no 55501
H(26) O(18) 2.314(8) no 55501
H(26) C(21) 2.037(9) no 55501
H(26) C(16) 3.546(9) no 56501
H(26) C(29) 3.496(8) no 55501
H(26) C(19) 2.055(8) no 55501
H(26) C(22) 2.82(1) no 55501
H(26) C(31) 2.467(9) no 55501
H(27) O(15) 2.658(7) no 55501
H(27) O(17) 3.240(7) no 55501
H(27) C(18) 3.394(8) no 55501
H(27) O(10) 3.134(8) no 55501
H(27) C(20) 2.027(8) no 55501
H(27) O(14) 2.795(8) no 56503
H(27) C(24) 2.079(9) no 55501
H(27) C(17) 2.909(8) no 55501
H(27) C(16) 3.21(1) no 55501
H(27) C(19) 2.814(8) no 55501
H(27) C(22) 2.074(9) no 55501
H(27) C(27) 3.400(8) no 56503
H(27) C(28) 3.46(1) no 56503
H(27) C(23) 3.208(9) no 55501
H(28) O(10) 1.994(9) no 55501
H(28) C(20) 3.28(1) no 55501
H(28) O(14) 2.860(9) no 56503
H(28) C(24) 2.82(1) no 55501
H(28) C(21) 2.079(9) no 55501
H(28) C(23) 2.94(1) no 55501
H(29) O(17) 2.646(9) no 55501
H(29) O(10) 1.95(1) no 55501
H(29) C(20) 2.528(9) no 55501
H(29) O(14) 3.42(1) no 56503
H(29) C(24) 3.16(1) no 55501
H(29) O(18) 2.92(1) no 55501
H(29) C(21) 2.07(1) no 55501
H(29) C(31) 2.80(1) no 55501
H(29) C(23) 3.01(1) no 55501
H(30) O(17) 2.496(8) no 55501
H(30) O(11) 2.904(8) no 55501
H(30) C(18) 2.966(8) no 55501
H(30) O(10) 1.965(9) no 55501
H(30) C(20) 3.085(9) no 55501
H(30) C(24) 2.081(9) no 55501
H(30) C(21) 2.814(9) no 55501
H(30) C(17) 2.693(8) no 55501
H(30) C(22) 2.91(1) no 55501
H(30) C(31) 3.50(1) no 55501
H(31) O(11) 2.929(8) no 55501
H(31) O(10) 1.944(9) no 55501
H(31) C(24) 2.072(9) no 55501
H(31) C(21) 3.187(9) no 55501
H(31) C(17) 2.986(8) no 55501
H(31) C(25) 3.391(9) no 55501
H(31) C(22) 3.04(1) no 55501
H(31) C(32) 3.20(1) no 54501
H(32) O(11) 2.738(7) no 55501
H(32) C(18) 3.274(8) no 55501
H(32) O(12) 2.736(8) no 55501
H(32) O(10) 2.687(8) no 55501
H(32) C(20) 3.293(9) no 55501
H(32) O(18) 3.010(9) no 54501
H(32) C(21) 2.018(9) no 55501
H(32) C(17) 1.998(8) no 55501
H(32) C(25) 3.004(9) no 55501
H(32) C(16) 3.158(9) no 55501
H(32) C(22) 2.65(1) no 55501
H(32) C(32) 3.573(9) no 54501
H(32) C(31) 3.34(1) no 54501
H(32) C(23) 2.053(9) no 55501
H(33) O(11) 2.589(8) no 55501
H(33) O(12) 3.042(9) no 55501
H(33) C(25) 2.05(1) no 55501
H(34) O(11) 2.535(8) no 55501
H(34) O(12) 2.91(1) no 55501
H(34) C(25) 1.98(1) no 55501
H(35) O(11) 3.136(8) no 55501
H(35) O(12) 2.49(1) no 55501
H(35) O(14) 2.57(1) no 54501
H(35) C(25) 2.01(1) no 55501
H(35) C(27) 3.58(1) no 54501
H(36) O(13) 2.54(1) no 55501
H(36) O(16) 3.38(1) no 55501
H(36) O(14) 2.97(1) no 55501
H(36) C(27) 2.02(1) no 55501
H(37) O(13) 3.11(1) no 55501
H(37) O(14) 2.45(1) no 55501
H(37) C(27) 1.99(1) no 55501
H(38) O(13) 2.53(1) no 55501
H(38) O(14) 2.91(1) no 55501
H(38) C(27) 1.98(1) no 55501
H(39) O(8) 3.286(9) no 55501
H(39) O(15) 2.561(9) no 55501
H(39) O(16) 3.03(1) no 55501
H(39) C(1) 3.48(1) no 55501
H(39) C(6) 3.28(1) no 55501
H(39) C(29) 2.06(1) no 55501
H(40) O(15) 2.521(9) no 55501
H(40) O(5) 2.79(1) no 55501
H(40) O(16) 2.89(1) no 55501
H(40) C(1) 3.60(1) no 55501
H(40) O(9) 3.26(1) no 56501
H(40) C(2) 3.38(1) no 55501
H(40) C(29) 1.98(1) no 55501
H(40) C(28) 3.14(1) no 56503
H(41) O(15) 3.135(9) no 55501
H(41) O(5) 3.37(1) no 55501
H(41) O(16) 2.50(1) no 55501
H(41) C(1) 3.54(1) no 55501
H(41) O(3) 2.55(1) no 56501
H(41) C(5) 3.59(1) no 56501
H(41) C(29) 2.03(1) no 55501
H(41) C(9) 3.30(1) no 56501
H(42) O(17) 3.130(8) no 55501
H(42) O(18) 2.512(9) no 55501
H(42) C(31) 2.00(1) no 55501
H(42) C(23) 3.42(1) no 56501
H(43) O(17) 2.528(8) no 55501
H(43) O(10) 3.34(1) no 55501
H(43) O(18) 2.974(9) no 55501
H(43) C(31) 2.00(1) no 55501
H(44) O(17) 2.546(8) no 55501
H(44) O(12) 3.24(1) no 56501
H(44) O(18) 3.00(1) no 55501
H(44) C(25) 3.32(1) no 56501
H(44) C(26) 3.47(1) no 56501
H(44) C(31) 2.02(1) no 55501
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
C(13) O(6) C(3) C(4) -106.8(5) yes
C(13) O(6) C(3) C(2) 132.2(5) yes
C(13) O(6) C(3) H(3) 14.5(8) no
C(3) O(6) C(13) O(7) -14(1) yes
C(3) O(6) C(13) C(14) 170.0(5) yes
C(15) O(8) C(4) C(3) 103.8(4) yes
C(15) O(8) C(4) C(5) -135.7(4) yes
C(15) O(8) C(4) H(4) -16.7(7) no
C(4) O(8) C(15) O(9) 4.6(8) yes
C(4) O(8) C(15) C(16) -174.0(5) yes
C(19) O(15) C(29) O(16) -7.4(8) yes
C(19) O(15) C(29) C(30) 175.6(5) yes
C(29) O(15) C(19) C(18) -105.5(5) yes
C(29) O(15) C(19) C(20) 136.4(4) yes
C(29) O(15) C(19) H(25) 16.8(7) no
C(9) O(2) C(5) C(4) -125.1(5) yes
C(9) O(2) C(5) C(6) 114.3(5) yes
C(9) O(2) C(5) H(5) -6.3(9) no
C(5) O(2) C(9) O(3) 5.4(9) yes
C(5) O(2) C(9) C(10) -175.3(5) yes
C(11) O(4) C(2) C(1) -82.1(5) yes
C(11) O(4) C(2) C(3) 151.6(4) yes
C(11) O(4) C(2) H(2) 37.1(7) no
C(2) O(4) C(11) O(5) -0.1(8) yes
C(2) O(4) C(11) C(12) -175.7(6) yes
C(27) O(13) C(18) C(17) -131.7(5) yes
C(27) O(13) C(18) C(19) 108.5(5) yes
C(27) O(13) C(18) H(24) -12.5(8) no
C(18) O(13) C(27) O(14) 7.7(9) yes
C(18) O(13) C(27) C(28) -172.6(5) yes
C(31) O(17) C(20) C(21) -112.4(5) yes
C(31) O(17) C(20) C(19) 126.6(5) yes
C(31) O(17) C(20) H(26) 9.7(8) no
C(20) O(17) C(31) O(18) -7(1) yes
C(20) O(17) C(31) C(32) 173.9(5) yes
C(25) O(11) C(17) C(18) -153.2(4) yes
C(25) O(11) C(17) C(24) 81.7(5) yes
C(25) O(11) C(17) H(23) -38.3(7) no
C(17) O(11) C(25) O(12) -1.3(9) yes
C(17) O(11) C(25) C(26) -177.1(5) yes
O(13) C(18) C(17) O(11) 68.6(5) yes
O(13) C(18) C(17) C(24) -167.9(5) yes
O(13) C(18) C(17) H(23) -46.2(7) no
C(19) C(18) C(17) O(11) -175.7(4) yes
C(19) C(18) C(17) C(24) -52.3(6) yes
C(19) C(18) C(17) H(23) 69.4(7) no
H(24) C(18) C(17) O(11) -51.4(7) no
H(24) C(18) C(17) C(24) 72.1(7) no
H(24) C(18) C(17) H(23) -166.2(7) no
O(13) C(18) C(19) O(15) 58.2(5) yes
O(13) C(18) C(19) C(20) 173.3(4) yes
O(13) C(18) C(19) H(25) -64.5(7) no
C(17) C(18) C(19) O(15) -57.9(6) yes
C(17) C(18) C(19) C(20) 57.2(6) yes
C(17) C(18) C(19) H(25) 179.4(6) no
H(24) C(18) C(19) O(15) 178.9(6) no
H(24) C(18) C(19) C(20) -66.0(7) no
H(24) C(18) C(19) H(25) 56.2(9) no
C(23) O(10) C(22) C(21) -10.2(8) yes
C(23) O(10) C(22) H(28) 110.4(9) no
C(23) O(10) C(22) H(29) -128.2(8) no
C(22) O(10) C(23) C(24) -12.9(8) yes
C(22) O(10) C(23) H(30) 107.5(8) no
C(22) O(10) C(23) H(31) -131.4(8) no
C(2) C(1) C(6) C(5) 43.5(7) yes
C(2) C(1) C(6) C(7) 165.0(5) yes
C(2) C(1) C(6) H(6) -78.8(7) no
C(8) C(1) C(6) C(5) -83.8(6) yes
C(8) C(1) C(6) C(7) 37.7(6) yes
C(8) C(1) C(6) H(6) 153.9(6) no
H(1) C(1) C(6) C(5) 163.5(6) no
H(1) C(1) C(6) C(7) -75.0(7) no
H(1) C(1) C(6) H(6) 41.2(9) no
C(6) C(1) C(2) O(4) -165.4(4) yes
C(6) C(1) C(2) C(3) -44.0(7) yes
C(6) C(1) C(2) H(2) 75.2(7) no
C(8) C(1) C(2) O(4) -46.0(6) yes
C(8) C(1) C(2) C(3) 75.4(6) yes
C(8) C(1) C(2) H(2) -165.4(6) no
H(1) C(1) C(2) O(4) 73.9(7) no
H(1) C(1) C(2) C(3) -164.6(6) no
H(1) C(1) C(2) H(2) -45.5(8) no
C(6) C(1) C(8) O(1) -30.9(6) yes
C(6) C(1) C(8) H(9) 90.3(8) no
C(6) C(1) C(8) H(10) -148.7(7) no
C(2) C(1) C(8) O(1) -156.7(5) yes
C(2) C(1) C(8) H(9) -35.6(9) no
C(2) C(1) C(8) H(10) 85.4(8) no
H(1) C(1) C(8) O(1) 83.1(7) no
H(1) C(1) C(8) H(9) -155.8(8) no
H(1) C(1) C(8) H(10) -34(1) no
O(17) C(20) C(21) C(24) -66.4(6) yes
O(17) C(20) C(21) C(22) 47.1(7) yes
O(17) C(20) C(21) H(27) 169.1(6) no
C(19) C(20) C(21) C(24) 49.4(6) yes
C(19) C(20) C(21) C(22) 162.9(5) yes
C(19) C(20) C(21) H(27) -75.0(7) no
H(26) C(20) C(21) C(24) 171.7(6) no
H(26) C(20) C(21) C(22) -74.8(7) no
H(26) C(20) C(21) H(27) 47.2(9) no
O(17) C(20) C(19) O(15) -178.8(4) yes
O(17) C(20) C(19) C(18) 63.6(6) yes
O(17) C(20) C(19) H(25) -58.7(7) no
C(21) C(20) C(19) O(15) 61.2(5) yes
C(21) C(20) C(19) C(18) -56.4(6) yes
C(21) C(20) C(19) H(25) -178.7(6) no
H(26) C(20) C(19) O(15) -61.4(7) no
H(26) C(20) C(19) C(18) -179.1(6) no
H(26) C(20) C(19) H(25) 58.6(8) no
C(7) O(1) C(8) C(1) 10.4(7) yes
C(7) O(1) C(8) H(9) -109.2(8) no
C(7) O(1) C(8) H(10) 129.2(7) no
C(8) O(1) C(7) C(6) 14.6(8) yes
C(8) O(1) C(7) H(7) 137.0(8) no
C(8) O(1) C(7) H(8) -102.9(8) no
O(8) C(4) C(3) O(6) -59.0(5) yes
O(8) C(4) C(3) C(2) 61.0(6) yes
O(8) C(4) C(3) H(3) -179.4(6) no
C(5) C(4) C(3) O(6) -175.0(4) yes
C(5) C(4) C(3) C(2) -55.1(6) yes
C(5) C(4) C(3) H(3) 64.5(7) no
H(4) C(4) C(3) O(6) 60.9(7) no
H(4) C(4) C(3) C(2) -179.1(6) no
H(4) C(4) C(3) H(3) -59.5(8) no
O(8) C(4) C(5) O(2) 179.1(4) yes
O(8) C(4) C(5) C(6) -60.8(6) yes
O(8) C(4) C(5) H(5) 61.6(8) no
C(3) C(4) C(5) O(2) -64.4(6) yes
C(3) C(4) C(5) C(6) 55.7(6) yes
C(3) C(4) C(5) H(5) 178.1(7) no
H(4) C(4) C(5) O(2) 60.2(7) no
H(4) C(4) C(5) C(6) -179.7(6) no
H(4) C(4) C(5) H(5) -57.3(9) no
C(1) C(6) C(5) O(2) 67.1(6) yes
C(1) C(6) C(5) C(4) -49.1(7) yes
C(1) C(6) C(5) H(5) -172.5(7) no
C(7) C(6) C(5) O(2) -46.5(6) yes
C(7) C(6) C(5) C(4) -162.7(5) yes
C(7) C(6) C(5) H(5) 73.9(8) no
H(6) C(6) C(5) O(2) -170.8(6) no
H(6) C(6) C(5) C(4) 73.0(7) no
H(6) C(6) C(5) H(5) -50.4(9) no
C(1) C(6) C(7) O(1) -33.0(7) yes
C(1) C(6) C(7) H(7) -156.1(8) no
C(1) C(6) C(7) H(8) 82.4(8) no
C(5) C(6) C(7) O(1) 88.4(7) yes
C(5) C(6) C(7) H(7) -34.7(9) no
C(5) C(6) C(7) H(8) -156.2(7) no
H(6) C(6) C(7) O(1) -147.9(7) no
H(6) C(6) C(7) H(7) 88(1) no
H(6) C(6) C(7) H(8) -32(1) no
C(17) C(24) C(21) C(20) -43.5(7) yes
C(17) C(24) C(21) C(22) -163.2(5) yes
C(17) C(24) C(21) H(27) 79.9(8) no
C(23) C(24) C(21) C(20) 84.5(6) yes
C(23) C(24) C(21) C(22) -35.2(6) yes
C(23) C(24) C(21) H(27) -152.2(7) no
H(32) C(24) C(21) C(20) -161.7(6) no
H(32) C(24) C(21) C(22) 78.6(7) no
H(32) C(24) C(21) H(27) -38.4(9) no
C(21) C(24) C(17) O(11) 165.2(5) yes
C(21) C(24) C(17) C(18) 44.8(7) yes
C(21) C(24) C(17) H(23) -75.9(7) no
C(23) C(24) C(17) O(11) 45.4(7) yes
C(23) C(24) C(17) C(18) -75.0(7) yes
C(23) C(24) C(17) H(23) 164.3(6) no
H(32) C(24) C(17) O(11) -77.2(7) no
H(32) C(24) C(17) C(18) 162.4(6) no
H(32) C(24) C(17) H(23) 41.6(8) no
C(21) C(24) C(23) O(10) 30.6(7) yes
C(21) C(24) C(23) H(30) -90.1(9) no
C(21) C(24) C(23) H(31) 148.5(8) no
C(17) C(24) C(23) O(10) 156.6(6) yes
C(17) C(24) C(23) H(30) 36(1) no
C(17) C(24) C(23) H(31) -85.4(9) no
H(32) C(24) C(23) O(10) -81.4(8) no
H(32) C(24) C(23) H(30) 158.0(9) no
H(32) C(24) C(23) H(31) 36(1) no
O(4) C(2) C(3) O(6) -67.4(6) yes
O(4) C(2) C(3) C(4) 172.9(5) yes
O(4) C(2) C(3) H(3) 51.4(7) no
C(1) C(2) C(3) O(6) 168.6(4) yes
C(1) C(2) C(3) C(4) 48.9(6) yes
C(1) C(2) C(3) H(3) -72.6(7) no
H(2) C(2) C(3) O(6) 48.5(7) no
H(2) C(2) C(3) C(4) -71.2(7) no
H(2) C(2) C(3) H(3) 167.3(7) no
C(20) C(21) C(22) O(10) -91.8(7) yes
C(20) C(21) C(22) H(28) 146.2(8) no
C(20) C(21) C(22) H(29) 25.3(9) no
C(24) C(21) C(22) O(10) 28.7(7) yes
C(24) C(21) C(22) H(28) -93.3(9) no
C(24) C(21) C(22) H(29) 145.8(8) no
H(27) C(21) C(22) O(10) 146.6(7) no
H(27) C(21) C(22) H(28) 24(1) no
H(27) C(21) C(22) H(29) -96(1) no
O(4) C(11) C(12) H(14) -59(1) no
O(4) C(11) C(12) H(15) 59(1) no
O(4) C(11) C(12) H(16) 178(1) no
O(5) C(11) C(12) H(14) 125(1) no
O(5) C(11) C(12) H(15) -115(1) no
O(5) C(11) C(12) H(16) 3(1) no
O(11) C(25) C(26) H(33) -57(1) no
O(11) C(25) C(26) H(34) 62.8(9) no
O(11) C(25) C(26) H(35) -179.2(8) no
O(12) C(25) C(26) H(33) 127.1(9) no
O(12) C(25) C(26) H(34) -112.9(9) no
O(12) C(25) C(26) H(35) 5(1) no
H(20) C(16) C(15) O(8) 60.8(9) no
H(20) C(16) C(15) O(9) -117.8(9) no
H(21) C(16) C(15) O(8) 179.4(8) no
H(21) C(16) C(15) O(9) 0(1) no
H(22) C(16) C(15) O(8) -58.7(9) no
H(22) C(16) C(15) O(9) 122.7(9) no
O(15) C(29) C(30) H(39) -55(1) no
O(15) C(29) C(30) H(40) 63(1) no
O(15) C(29) C(30) H(41) -178.1(9) no
O(16) C(29) C(30) H(39) 127(1) no
O(16) C(29) C(30) H(40) -113(1) no
O(16) C(29) C(30) H(41) 5(1) no
O(2) C(9) C(10) H(11) 179(804) no
O(2) C(9) C(10) H(12) -60(1) no
O(2) C(9) C(10) H(13) 60(1) no
O(3) C(9) C(10) H(11) 0(1) no
O(3) C(9) C(10) H(12) 118(1) no
O(3) C(9) C(10) H(13) -120(1) no
O(6) C(13) C(14) H(17) 179.4(9) no
O(6) C(13) C(14) H(18) -60(1) no
O(6) C(13) C(14) H(19) 59(1) no
O(7) C(13) C(14) H(17) 4(1) no
O(7) C(13) C(14) H(18) 124(1) no
O(7) C(13) C(14) H(19) -114(1) no
O(13) C(27) C(28) H(36) 57(1) no
O(13) C(27) C(28) H(37) 178.3(9) no
O(13) C(27) C(28) H(38) -62(1) no
O(14) C(27) C(28) H(36) -122(1) no
O(14) C(27) C(28) H(37) -1(1) no
O(14) C(27) C(28) H(38) 116(1) no
H(42) C(32) C(31) O(17) 179.6(8) no
H(42) C(32) C(31) O(18) 0(1) no
H(43) C(32) C(31) O(17) -61(1) no
H(43) C(32) C(31) O(18) 120(1) no
H(44) C(32) C(31) O(17) 59(1) no
H(44) C(32) C(31) O(18) -119(1) no
