#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/04/7150478.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_7150478
loop_
_publ_author_name
'Liao, Jian'
'Peng, Xiaohua'
'Zhang, Juhua'
'Yu, Kaibei'
'Cui, Xin'
'Zhu, Jin'
'Deng, Jingen'
_publ_section_title
;
 Facile resolution of racemic terbutaline and a study of molecular
 recognition through chiral supramolecules based on
 enantiodifferentiating self-assemblyElectronic supplementary
 information (ESI) available: 1) 1H and 13C NMR analyses of
 (R)-1·4 and (S)-1·4; 2) ORTEP views and stacking
 structures of crystals 5, 7 and 8; 3) DSC and TG analyses of the more-
 and less-soluble salts. See
 http://www.rsc.org/suppdata/ob/b2/b211327a/
;
_journal_issue                   6
_journal_name_full               'Organic &  Biomolecular Chemistry'
_journal_page_first              1080
_journal_paper_doi               10.1039/b211327a
_journal_volume                  1
_journal_year                    2003
_chemical_formula_sum            'C32 H37 N O11'
_chemical_formula_weight         611.63
_chemical_melting_point          194.0(10)
_chemical_name_common            'Crystal 5((S)-1/4)'
_chemical_name_systematic
; 
(S)-alpha-[[(1,1-dimethylethyl)amino]methyl]-3,5-dihydroxybenzenemethanol 
(2S,3S)-di-O-toluoyl tartrate 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.03(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.506(1)
_cell_length_b                   18.714(3)
_cell_length_c                   11.590(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      14.21
_cell_measurement_theta_min      3.15
_cell_volume                     1586.1(4)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0145
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4378
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        3.92
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_meas      calculated
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.163
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(10)
_refine_ls_extinction_coef       0.012(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         3938
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0689P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1151
_reflns_number_gt                2765
_reflns_number_total             3938
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b211327a.txt
_cod_data_source_block           y1066
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/adriana/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '193.0-195.0' was changed to
'194.0(10)' - the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7150478
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.9891(3) 0.52123(18) 1.17154(19) 0.0587(7) Uani 1 1 d . . .
H1O H 0.9329 0.5170 1.2242 0.070 Uiso 1 1 calc R . .
O2 O 0.3851(3) 0.5135(2) 0.9361(3) 0.0727(9) Uani 1 1 d . . .
H2O H 0.3298 0.5032 0.8688 0.087 Uiso 1 1 calc R . .
O3 O 1.0737(4) 0.47913(16) 0.7576(2) 0.0601(7) Uani 1 1 d . . .
H3O H 1.0849 0.4646 0.6929 0.072 Uiso 1 1 calc R . .
O4 O 0.3898(3) 0.40876(10) 0.31712(17) 0.0321(5) Uani 1 1 d . . .
O5 O 0.4211(4) 0.29753(13) 0.3896(2) 0.0514(6) Uani 1 1 d . . .
O6 O 0.2452(3) 0.49148(14) 0.5552(2) 0.0530(7) Uani 1 1 d . . .
O7 O 0.1116(3) 0.41304(14) 0.4180(2) 0.0529(7) Uani 1 1 d . . .
H7O H 0.0183 0.4258 0.4377 0.063 Uiso 1 1 calc R . .
O8 O 0.7862(3) 0.52234(15) 0.3445(2) 0.0559(6) Uani 1 1 d . . .
O9 O 0.8166(3) 0.43413(14) 0.4749(2) 0.0530(6) Uani 1 1 d . . .
O10 O 0.4505(3) 0.55416(11) 0.36168(19) 0.0373(5) Uani 1 1 d . . .
O11 O 0.6279(3) 0.63790(13) 0.4691(2) 0.0486(6) Uani 1 1 d . . .
N N 0.9940(3) 0.60468(14) 0.6013(2) 0.0359(6) Uani 1 1 d . . .
H0A H 0.8895 0.6051 0.5450 0.043 Uiso 1 1 calc R . .
H0B H 1.0577 0.5659 0.5883 0.043 Uiso 1 1 calc R . .
C1 C 0.9437(4) 0.51777(19) 0.9646(3) 0.0388(7) Uani 1 1 d . . .
H1 H 1.0698 0.5192 0.9730 0.047 Uiso 1 1 calc R . .
C2 C 0.8701(4) 0.5188(2) 1.0645(3) 0.0410(7) Uani 1 1 d . . .
C3 C 0.6821(4) 0.5167(2) 1.0527(3) 0.0440(8) Uani 1 1 d . . .
H3 H 0.6329 0.5169 1.1195 0.053 Uiso 1 1 calc R . .
C4 C 0.5689(4) 0.5143(2) 0.9413(3) 0.0467(8) Uani 1 1 d . . .
C5 C 0.6412(4) 0.5129(2) 0.8407(3) 0.0451(8) Uani 1 1 d . . .
H5 H 0.5641 0.5108 0.7657 0.054 Uiso 1 1 calc R . .
C6 C 0.8312(4) 0.51466(18) 0.8537(3) 0.0375(7) Uani 1 1 d . . .
C7 C 0.9078(4) 0.51852(19) 0.7432(2) 0.0390(7) Uani 1 1 d . . .
H7 H 0.8178 0.4990 0.6760 0.047 Uiso 1 1 calc R . .
C8 C 0.9452(5) 0.59535(19) 0.7182(3) 0.0460(8) Uani 1 1 d . . .
H8A H 0.8376 0.6237 0.7197 0.055 Uiso 1 1 calc R . .
H8B H 1.0448 0.6129 0.7802 0.055 Uiso 1 1 calc R . .
C9 C 1.1041(4) 0.67066(18) 0.5837(3) 0.0409(7) Uani 1 1 d . . .
C10 C 1.1031(6) 0.6710(2) 0.4532(3) 0.0620(11) Uani 1 1 d . . .
H10A H 1.1536 0.6270 0.4325 0.074 Uiso 1 1 calc R . .
H10B H 1.1752 0.7104 0.4362 0.074 Uiso 1 1 calc R . .
H10C H 0.9797 0.6760 0.4081 0.074 Uiso 1 1 calc R . .
C11 C 1.0103(6) 0.7369(2) 0.6175(4) 0.0653(11) Uani 1 1 d . . .
H11A H 0.8879 0.7395 0.5700 0.078 Uiso 1 1 calc R . .
H11B H 1.0771 0.7786 0.6042 0.078 Uiso 1 1 calc R . .
H11C H 1.0066 0.7343 0.6996 0.078 Uiso 1 1 calc R . .
C12 C 1.2961(5) 0.6618(2) 0.6576(4) 0.0627(11) Uani 1 1 d . . .
H12A H 1.2955 0.6677 0.7398 0.075 Uiso 1 1 calc R . .
H12B H 1.3744 0.6972 0.6349 0.075 Uiso 1 1 calc R . .
H12C H 1.3405 0.6150 0.6452 0.075 Uiso 1 1 calc R . .
C13 C 0.1238(7) 0.2358(3) -0.1723(4) 0.0871(17) Uani 1 1 d . . .
H13A H 0.2209 0.2107 -0.1962 0.113 Uiso 1 1 calc R . .
H13B H 0.0845 0.2750 -0.2254 0.113 Uiso 1 1 calc R . .
H13C H 0.0230 0.2039 -0.1744 0.113 Uiso 1 1 calc R . .
C14 C 0.1909(5) 0.2638(2) -0.0484(4) 0.0581(11) Uani 1 1 d . . .
C15 C 0.1981(6) 0.3366(2) -0.0242(3) 0.0637(11) Uani 1 1 d . . .
H15 H 0.1613 0.3688 -0.0861 0.076 Uiso 1 1 calc R . .
C16 C 0.2585(5) 0.3624(2) 0.0893(3) 0.0508(9) Uani 1 1 d . . .
H16 H 0.2612 0.4113 0.1042 0.061 Uiso 1 1 calc R . .
C17 C 0.3154(4) 0.31377(17) 0.1814(3) 0.0359(7) Uani 1 1 d . . .
C18 C 0.3073(5) 0.24122(18) 0.1580(3) 0.0473(8) Uani 1 1 d . . .
H18 H 0.3428 0.2087 0.2196 0.057 Uiso 1 1 calc R . .
C19 C 0.2462(5) 0.2170(2) 0.0428(4) 0.0601(11) Uani 1 1 d . . .
H19 H 0.2428 0.1682 0.0276 0.072 Uiso 1 1 calc R . .
C20 C 0.3813(4) 0.33743(16) 0.3065(3) 0.0328(6) Uani 1 1 d . . .
C21 C 0.4250(4) 0.43601(16) 0.4352(2) 0.0305(6) Uani 1 1 d . . .
H21 H 0.4941 0.3997 0.4880 0.037 Uiso 1 1 calc R . .
C22 C 0.2462(4) 0.44943(17) 0.4739(3) 0.0348(7) Uani 1 1 d . . .
C23 C 0.5438(4) 0.50158(15) 0.4421(2) 0.0312(6) Uani 1 1 d . . .
H23 H 0.5646 0.5209 0.5225 0.037 Uiso 1 1 calc R . .
C24 C 0.7293(4) 0.48507(18) 0.4147(3) 0.0347(7) Uani 1 1 d . . .
C25 C 0.5185(4) 0.62132(17) 0.3793(3) 0.0364(7) Uani 1 1 d . . .
C26 C 0.4448(4) 0.66938(18) 0.2800(3) 0.0395(7) Uani 1 1 d . . .
C27 C 0.4720(5) 0.7426(2) 0.2964(4) 0.0549(9) Uani 1 1 d . . .
H27 H 0.5290 0.7602 0.3706 0.066 Uiso 1 1 calc R . .
C28 C 0.4146(6) 0.7893(2) 0.2028(4) 0.0630(11) Uani 1 1 d . . .
H28 H 0.4319 0.8382 0.2151 0.076 Uiso 1 1 calc R . .
C29 C 0.3320(6) 0.7644(2) 0.0916(4) 0.0597(10) Uani 1 1 d . . .
C30 C 0.3018(6) 0.6909(2) 0.0767(4) 0.0581(10) Uani 1 1 d . . .
H30 H 0.2433 0.6732 0.0029 0.070 Uiso 1 1 calc R . .
C31 C 0.3577(5) 0.6444(2) 0.1702(3) 0.0479(8) Uani 1 1 d . . .
H31 H 0.3362 0.5957 0.1588 0.057 Uiso 1 1 calc R . .
C32 C 0.2729(7) 0.8145(3) -0.0128(5) 0.0861(15) Uani 1 1 d . . .
H32A H 0.3132 0.8621 0.0104 0.112 Uiso 1 1 calc R . .
H32B H 0.1420 0.8139 -0.0382 0.112 Uiso 1 1 calc R . .
H32C H 0.3260 0.7991 -0.0766 0.112 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 O1 H1O 109.5 . . ?
C4 O2 H2O 109.5 . . ?
C7 O3 H3O 109.5 . . ?
C20 O4 C21 116.0(2) . . ?
C22 O7 H7O 109.5 . . ?
C25 O10 C23 115.4(2) . . ?
C8 N C9 117.9(2) . . ?
C8 N H0A 107.8 . . ?
C9 N H0A 107.8 . . ?
C8 N H0B 107.8 . . ?
C9 N H0B 107.8 . . ?
H0A N H0B 107.2 . . ?
C6 C1 C2 120.3(3) . . ?
C6 C1 H1 119.8 . . ?
C2 C1 H1 119.8 . . ?
O1 C2 C3 122.4(3) . . ?
O1 C2 C1 117.3(3) . . ?
C3 C2 C1 120.3(3) . . ?
C4 C3 C2 119.4(3) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
O2 C4 C3 116.4(3) . . ?
O2 C4 C5 122.9(3) . . ?
C3 C4 C5 120.8(3) . . ?
C4 C5 C6 119.3(3) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C1 C6 C5 119.9(3) . . ?
C1 C6 C7 121.2(3) . . ?
C5 C6 C7 118.7(3) . . ?
O3 C7 C8 108.7(3) . . ?
O3 C7 C6 111.4(2) . . ?
C8 C7 C6 109.3(3) . . ?
O3 C7 H7 109.1 . . ?
C8 C7 H7 109.1 . . ?
C6 C7 H7 109.1 . . ?
N C8 C7 112.4(3) . . ?
N C8 H8A 109.1 . . ?
C7 C8 H8A 109.1 . . ?
N C8 H8B 109.1 . . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 C12 111.0(3) . . ?
C10 C9 C11 110.9(3) . . ?
C12 C9 C11 112.4(3) . . ?
C10 C9 N 104.9(3) . . ?
C12 C9 N 108.2(3) . . ?
C11 C9 N 109.2(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 118.8(4) . . ?
C19 C14 C13 119.6(4) . . ?
C15 C14 C13 121.6(5) . . ?
C16 C15 C14 121.7(4) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C15 C16 C17 118.7(4) . . ?
C15 C16 H16 120.7 . . ?
C17 C16 H16 120.7 . . ?
C18 C17 C16 119.9(3) . . ?
C18 C17 C20 118.2(3) . . ?
C16 C17 C20 121.9(3) . . ?
C17 C18 C19 120.0(4) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C14 C19 C18 120.9(4) . . ?
C14 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
O5 C20 O4 123.1(3) . . ?
O5 C20 C17 124.3(3) . . ?
O4 C20 C17 112.6(3) . . ?
O4 C21 C23 108.7(2) . . ?
O4 C21 C22 110.8(2) . . ?
C23 C21 C22 113.5(2) . . ?
O4 C21 H21 107.9 . . ?
C23 C21 H21 107.9 . . ?
C22 C21 H21 107.9 . . ?
O6 C22 O7 126.4(3) . . ?
O6 C22 C21 119.2(3) . . ?
O7 C22 C21 114.4(2) . . ?
O10 C23 C21 109.2(2) . . ?
O10 C23 C24 109.9(2) . . ?
C21 C23 C24 112.4(2) . . ?
O10 C23 H23 108.4 . . ?
C21 C23 H23 108.4 . . ?
C24 C23 H23 108.4 . . ?
O8 C24 O9 125.4(3) . . ?
O8 C24 C23 119.7(3) . . ?
O9 C24 C23 114.7(3) . . ?
O11 C25 O10 121.8(3) . . ?
O11 C25 C26 125.4(3) . . ?
O10 C25 C26 112.8(3) . . ?
C31 C26 C27 119.1(3) . . ?
C31 C26 C25 122.3(3) . . ?
C27 C26 C25 118.6(3) . . ?
C28 C27 C26 120.3(4) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C29 C28 C27 120.9(4) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C28 C29 C30 118.3(4) . . ?
C28 C29 C32 121.7(4) . . ?
C30 C29 C32 119.9(5) . . ?
C31 C30 C29 120.8(4) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C26 C31 C30 120.6(4) . . ?
C26 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C2 1.357(4) . ?
O1 H1O 0.8200 . ?
O2 C4 1.368(4) . ?
O2 H2O 0.8200 . ?
O3 C7 1.424(4) . ?
O3 H3O 0.8200 . ?
O4 C20 1.341(4) . ?
O4 C21 1.429(3) . ?
O5 C20 1.202(4) . ?
O6 C22 1.229(4) . ?
O7 C22 1.268(4) . ?
O7 H7O 0.8200 . ?
O8 C24 1.219(4) . ?
O9 C24 1.273(4) . ?
O10 C25 1.355(4) . ?
O10 C23 1.426(3) . ?
O11 C25 1.211(4) . ?
N C8 1.492(4) . ?
N C9 1.525(4) . ?
N H0A 0.9000 . ?
N H0B 0.9000 . ?
C1 C6 1.371(4) . ?
C1 C2 1.391(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.387(4) . ?
C3 C4 1.378(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.392(5) . ?
C5 C6 1.400(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.519(4) . ?
C7 C8 1.505(5) . ?
C7 H7 0.9800 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.510(5) . ?
C9 C12 1.511(5) . ?
C9 C11 1.520(5) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.504(5) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C19 1.364(6) . ?
C14 C15 1.389(6) . ?
C15 C16 1.378(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.394(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.383(5) . ?
C17 C20 1.489(4) . ?
C18 C19 1.386(5) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C21 C23 1.509(4) . ?
C21 C22 1.528(4) . ?
C21 H21 0.9800 . ?
C23 C24 1.528(4) . ?
C23 H23 0.9800 . ?
C25 C26 1.467(5) . ?
C26 C31 1.375(5) . ?
C26 C27 1.393(5) . ?
C27 C28 1.384(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.379(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.398(6) . ?
C29 C32 1.515(6) . ?
C30 C31 1.380(5) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N H0A O11 0.90 2.06 2.896(4) 154.9 .
O7 H7O O9 0.82 1.67 2.480(3) 168.2 1_455
O2 H2O O3 0.82 2.11 2.825(4) 146.0 1_455
N H0B O6 0.90 2.08 2.963(4) 168.3 1_655
O3 H3O O6 0.82 2.26 2.928(3) 138.8 1_655
O1 H1O O8 0.82 1.96 2.778(3) 171.1 1_556
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 O1 179.4(3) . . . . ?
C6 C1 C2 C3 -0.1(6) . . . . ?
O1 C2 C3 C4 179.9(3) . . . . ?
C1 C2 C3 C4 -0.6(6) . . . . ?
C2 C3 C4 O2 -179.0(4) . . . . ?
C2 C3 C4 C5 1.0(6) . . . . ?
O2 C4 C5 C6 179.3(4) . . . . ?
C3 C4 C5 C6 -0.7(6) . . . . ?
C2 C1 C6 C5 0.4(5) . . . . ?
C2 C1 C6 C7 175.9(3) . . . . ?
C4 C5 C6 C1 0.0(6) . . . . ?
C4 C5 C6 C7 -175.6(3) . . . . ?
C1 C6 C7 O3 39.6(5) . . . . ?
C5 C6 C7 O3 -144.8(3) . . . . ?
C1 C6 C7 C8 -80.5(4) . . . . ?
C5 C6 C7 C8 95.1(4) . . . . ?
C9 N C8 C7 -156.8(3) . . . . ?
O3 C7 C8 N 66.9(3) . . . . ?
C6 C7 C8 N -171.3(3) . . . . ?
C8 N C9 C10 -170.7(3) . . . . ?
C8 N C9 C12 70.8(4) . . . . ?
C8 N C9 C11 -51.8(4) . . . . ?
C19 C14 C15 C16 -0.3(7) . . . . ?
C13 C14 C15 C16 179.6(4) . . . . ?
C14 C15 C16 C17 0.7(6) . . . . ?
C15 C16 C17 C18 -1.2(5) . . . . ?
C15 C16 C17 C20 -179.6(3) . . . . ?
C16 C17 C18 C19 1.3(5) . . . . ?
C20 C17 C18 C19 179.8(3) . . . . ?
C15 C14 C19 C18 0.5(6) . . . . ?
C13 C14 C19 C18 -179.4(4) . . . . ?
C17 C18 C19 C14 -1.0(6) . . . . ?
C21 O4 C20 O5 -8.4(4) . . . . ?
C21 O4 C20 C17 170.9(2) . . . . ?
C18 C17 C20 O5 -3.2(5) . . . . ?
C16 C17 C20 O5 175.3(3) . . . . ?
C18 C17 C20 O4 177.5(3) . . . . ?
C16 C17 C20 O4 -4.0(4) . . . . ?
C20 O4 C21 C23 144.1(2) . . . . ?
C20 O4 C21 C22 -90.6(3) . . . . ?
O4 C21 C22 O6 -158.3(3) . . . . ?
C23 C21 C22 O6 -35.8(4) . . . . ?
O4 C21 C22 O7 23.4(4) . . . . ?
C23 C21 C22 O7 146.0(3) . . . . ?
C25 O10 C23 C21 163.9(2) . . . . ?
C25 O10 C23 C24 -72.4(3) . . . . ?
O4 C21 C23 O10 60.4(3) . . . . ?
C22 C21 C23 O10 -63.4(3) . . . . ?
O4 C21 C23 C24 -61.9(3) . . . . ?
C22 C21 C23 C24 174.4(2) . . . . ?
O10 C23 C24 O8 9.8(4) . . . . ?
C21 C23 C24 O8 131.6(3) . . . . ?
O10 C23 C24 O9 -174.1(2) . . . . ?
C21 C23 C24 O9 -52.2(3) . . . . ?
C23 O10 C25 O11 -13.0(4) . . . . ?
C23 O10 C25 C26 167.2(2) . . . . ?
O11 C25 C26 C31 163.7(3) . . . . ?
O10 C25 C26 C31 -16.6(4) . . . . ?
O11 C25 C26 C27 -13.2(5) . . . . ?
O10 C25 C26 C27 166.5(3) . . . . ?
C31 C26 C27 C28 -1.0(6) . . . . ?
C25 C26 C27 C28 176.0(3) . . . . ?
C26 C27 C28 C29 -0.9(6) . . . . ?
C27 C28 C29 C30 2.2(6) . . . . ?
C27 C28 C29 C32 -178.3(4) . . . . ?
C28 C29 C30 C31 -1.7(6) . . . . ?
C32 C29 C30 C31 178.8(4) . . . . ?
C27 C26 C31 C30 1.6(5) . . . . ?
C25 C26 C31 C30 -175.4(3) . . . . ?
C29 C30 C31 C26 -0.2(6) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21189085
