#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:19:56 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180333 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/02/7200209.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_7200209
loop_
_publ_author_name
'Fonari, Marina S.'
'Simonov, Yurii A.'
'Wang, Wen-Jwu'
'Tang, Shang-Wei'
'Ganin, Eduard V.'
_publ_section_title
;
 Inclusion of triphenylmethane derivatives by crown and linear
 O-containing molecules :  selective interactions and
 crystal structures
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              94
_journal_paper_doi               10.1039/b810076d
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         '2(C19 H17 N O3 S), C12 H24 O6'
_chemical_formula_sum            'C50 H58 N2 O12 S2'
_chemical_formula_weight         943.10
_chemical_melting_point          448.1(10)
_chemical_name_common
;
bis(3-(hydroxy(diphenyl)methyl)benzenesulfonamide)
1,4,7,10,13,16-hexaoxacyclooctadecane clathrate
;
_chemical_name_systematic
;
bis{3-[hydroxy(diphenyl)methyl]benzenesulfonamide}
1,4,7,10,13,16-hexaoxacyclooctadecane clathrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                115.3720(10)
_cell_angle_beta                 97.9290(10)
_cell_angle_gamma                99.5400(10)
_cell_formula_units_Z            1
_cell_length_a                   8.4707(6)
_cell_length_b                   12.4699(9)
_cell_length_c                   12.8600(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1176.63(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0148
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6829
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.179
_exptl_absorpt_correction_T_max  0.9486
_exptl_absorpt_correction_T_min  0.8850
_exptl_absorpt_correction_type   'empirical using SADABS'
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4541
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0393
_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)+(0.0564P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1025
_reflns_number_gt                3154
_reflns_number_total             4541
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b810076d.txt
_cod_data_source_block           h188m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/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 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '174-176 /oC' was changed to
'448.1(10)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1176.63(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7200209
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S -0.12262(5) -0.25176(4) 0.01185(4) 0.04052(14) Uani 1 1 d . . .
O1 O -0.21202(16) -0.20386(12) 0.10080(12) 0.0591(4) Uani 1 1 d . . .
H1O H 0.220(3) 0.262(2) 0.257(2) 0.089 Uiso 1 1 d . . .
O2 O -0.20402(16) -0.30135(11) -0.11019(10) 0.0530(3) Uani 1 1 d . . .
O3 O 0.21251(17) 0.25370(11) 0.31352(11) 0.0452(3) Uani 1 1 d . . .
O4 O -0.23802(16) 0.38825(12) 0.07840(11) 0.0555(3) Uani 1 1 d . . .
O5 O 0.05607(18) 0.57383(13) 0.21857(11) 0.0618(4) Uani 1 1 d . A .
O6 O 0.29281(19) 0.72374(19) 0.18037(14) 0.0527(7) Uani 0.899(7) 1 d P A 1
N1 N -0.0597(2) -0.36008(15) 0.02529(15) 0.0470(4) Uani 1 1 d . . .
H1N H -0.011(3) -0.3371(19) 0.094(2) 0.071 Uiso 1 1 d . . .
H2N H -0.007(3) -0.396(2) -0.0284(19) 0.071 Uiso 1 1 d . . .
C1 C 0.2685(2) 0.13121(15) 0.40761(14) 0.0358(4) Uani 1 1 d . . .
C2 C 0.3066(2) 0.02913(17) 0.41096(16) 0.0480(5) Uani 1 1 d . . .
H2 H 0.3502 -0.0218 0.3514 0.058 Uiso 1 1 calc R . .
C3 C 0.2811(3) 0.00119(19) 0.50154(17) 0.0553(5) Uani 1 1 d . . .
H3A H 0.3087 -0.0675 0.5027 0.066 Uiso 1 1 calc R . .
C4 C 0.2152(3) 0.07433(19) 0.58957(17) 0.0569(5) Uani 1 1 d . . .
H4 H 0.1979 0.0556 0.6504 0.068 Uiso 1 1 calc R . .
C5 C 0.1755(3) 0.17494(19) 0.58667(17) 0.0612(6) Uani 1 1 d . . .
H5 H 0.1300 0.2246 0.6457 0.073 Uiso 1 1 calc R . .
C6 C 0.2019(2) 0.20401(17) 0.49687(16) 0.0497(5) Uani 1 1 d . . .
H6 H 0.1747 0.2731 0.4966 0.060 Uiso 1 1 calc R . .
C7 C 0.4903(2) 0.22412(15) 0.34139(14) 0.0369(4) Uani 1 1 d . . .
C8 C 0.6040(2) 0.15347(17) 0.31807(15) 0.0448(4) Uani 1 1 d . . .
H8 H 0.5675 0.0684 0.2815 0.054 Uiso 1 1 calc R . .
C9 C 0.7713(2) 0.20804(19) 0.34859(16) 0.0524(5) Uani 1 1 d . . .
H9 H 0.8459 0.1595 0.3316 0.063 Uiso 1 1 calc R . .
C10 C 0.8272(3) 0.3336(2) 0.40382(17) 0.0580(5) Uani 1 1 d . . .
H10 H 0.9393 0.3702 0.4240 0.070 Uiso 1 1 calc R . .
C11 C 0.7173(3) 0.40405(19) 0.42880(18) 0.0623(6) Uani 1 1 d . . .
H11 H 0.7550 0.4890 0.4673 0.075 Uiso 1 1 calc R . .
C12 C 0.5491(3) 0.35018(16) 0.39737(16) 0.0505(5) Uani 1 1 d . . .
H12 H 0.4755 0.3995 0.4142 0.061 Uiso 1 1 calc R . .
C13 C 0.2460(2) 0.05653(14) 0.18556(14) 0.0335(4) Uani 1 1 d . . .
C14 C 0.3168(2) 0.05628(15) 0.09402(14) 0.0389(4) Uani 1 1 d . . .
H14 H 0.4073 0.1194 0.1105 0.047 Uiso 1 1 calc R . .
C15 C 0.2556(2) -0.03541(16) -0.02034(15) 0.0427(4) Uani 1 1 d . . .
H15 H 0.3046 -0.0331 -0.0800 0.051 Uiso 1 1 calc R . .
C16 C 0.1222(2) -0.13090(15) -0.04754(14) 0.0401(4) Uani 1 1 d . . .
H16 H 0.0823 -0.1938 -0.1246 0.048 Uiso 1 1 calc R . .
C17 C 0.0490(2) -0.13118(14) 0.04230(14) 0.0348(4) Uani 1 1 d . . .
C18 C 0.1092(2) -0.03854(14) 0.15722(14) 0.0356(4) Uani 1 1 d . . .
H18 H 0.0577 -0.0398 0.2162 0.043 Uiso 1 1 calc R . .
C19 C 0.3043(2) 0.16544(14) 0.31019(14) 0.0356(4) Uani 1 1 d . . .
C20 C -0.3965(3) 0.3481(2) 0.0024(2) 0.0706(6) Uani 1 1 d . . .
H20A H -0.4250 0.4165 -0.0064 0.085 Uiso 1 1 calc R . .
H20B H -0.4771 0.3190 0.0373 0.085 Uiso 1 1 calc R . .
C21 C -0.2270(3) 0.4868(2) 0.19020(18) 0.0619(6) Uani 1 1 d . . .
H21A H -0.3073 0.4624 0.2280 0.074 Uiso 1 1 calc R . .
H21B H -0.2503 0.5560 0.1806 0.074 Uiso 1 1 calc R . .
C22 C -0.0576(3) 0.5226(2) 0.26541(18) 0.0604(6) Uani 1 1 d . . .
H22A H -0.0533 0.5819 0.3457 0.073 Uiso 1 1 calc R . .
H22B H -0.0296 0.4511 0.2675 0.073 Uiso 1 1 calc R . .
C23 C 0.2186(3) 0.6202(2) 0.29040(19) 0.0713(7) Uani 1 1 d . . .
H23A H 0.2455 0.5623 0.3174 0.086 Uiso 0.899(7) 1 calc PR A 1
H23B H 0.2266 0.6969 0.3593 0.086 Uiso 0.899(7) 1 calc PR A 1
H23C H 0.2141 0.6577 0.3731 0.086 Uiso 0.101(7) 1 calc PR A 2
H23D H 0.2700 0.5528 0.2761 0.086 Uiso 0.101(7) 1 calc PR A 2
C24 C 0.3367(3) 0.6404(3) 0.2210(3) 0.0652(8) Uani 0.899(7) 1 d P A 1
H24A H 0.4479 0.6740 0.2702 0.078 Uiso 0.899(7) 1 calc PR A 1
H24B H 0.3329 0.5632 0.1540 0.078 Uiso 0.899(7) 1 calc PR A 1
C25 C 0.4020(3) 0.7519(2) 0.1159(2) 0.0658(6) Uani 1 1 d . . .
H25A H 0.5135 0.7784 0.1638 0.079 Uiso 0.899(7) 1 calc PR A 1
H25B H 0.3789 0.8208 0.1057 0.079 Uiso 0.899(7) 1 calc PR A 1
H25C H 0.3334 0.8063 0.1139 0.079 Uiso 0.101(7) 1 calc PR A 2
H25D H 0.5125 0.7977 0.1634 0.079 Uiso 0.101(7) 1 calc PR A 2
O6' O 0.323(3) 0.653(2) 0.146(2) 0.086(8) Uiso 0.101(7) 1 d P A 2
C24' C 0.315(4) 0.706(3) 0.268(3) 0.075(9) Uiso 0.101(7) 1 d P A 2
H24C H 0.4246 0.7355 0.3185 0.090 Uiso 0.101(7) 1 calc PR A 2
H24D H 0.2669 0.7762 0.2859 0.090 Uiso 0.101(7) 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
O1 S1 O2 119.33(8) . . ?
O1 S1 N1 107.41(9) . . ?
O2 S1 N1 106.10(8) . . ?
O1 S1 C17 106.88(8) . . ?
O2 S1 C17 107.40(7) . . ?
N1 S1 C17 109.49(8) . . ?
C19 O3 H1O 105.3(18) . . ?
C21 O4 C20 112.43(16) . . ?
C22 O5 C23 113.26(15) . . ?
C25 O6 C24 112.9(2) . . ?
S1 N1 H1N 110.8(14) . . ?
S1 N1 H2N 113.0(14) . . ?
H1N N1 H2N 115(2) . . ?
C2 C1 C6 117.91(16) . . ?
C2 C1 C19 121.09(14) . . ?
C6 C1 C19 120.97(15) . . ?
C1 C2 C3 121.13(17) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C4 C3 C2 120.33(18) . . ?
C4 C3 H3A 119.8 . . ?
C2 C3 H3A 119.8 . . ?
C5 C4 C3 119.14(17) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 120.85(18) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 120.65(18) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C12 C7 C8 117.99(17) . . ?
C12 C7 C19 120.28(16) . . ?
C8 C7 C19 121.70(15) . . ?
C9 C8 C7 120.87(17) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C10 C9 C8 120.21(19) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C11 C10 C9 119.57(19) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 120.66(19) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C7 C12 C11 120.69(19) . . ?
C7 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C14 C13 C18 117.72(15) . . ?
C14 C13 C19 120.86(14) . . ?
C18 C13 C19 121.05(13) . . ?
C15 C14 C13 121.35(16) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 C16 120.71(15) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C17 118.65(16) . . ?
C15 C16 H16 120.7 . . ?
C17 C16 H16 120.7 . . ?
C18 C17 C16 120.81(15) . . ?
C18 C17 S1 118.83(12) . . ?
C16 C17 S1 120.35(13) . . ?
C17 C18 C13 120.73(14) . . ?
C17 C18 H18 119.6 . . ?
C13 C18 H18 119.6 . . ?
O3 C19 C13 107.21(13) . . ?
O3 C19 C1 106.49(12) . . ?
C13 C19 C1 113.17(13) . . ?
O3 C19 C7 110.19(13) . . ?
C13 C19 C7 112.11(13) . . ?
C1 C19 C7 107.54(13) . . ?
O4 C20 C25 111.06(17) . 2_565 ?
O4 C20 H20A 109.4 . . ?
C25 C20 H20A 109.4 2_565 . ?
O4 C20 H20B 109.4 . . ?
C25 C20 H20B 109.4 2_565 . ?
H20A C20 H20B 108.0 . . ?
O4 C21 C22 109.20(17) . . ?
O4 C21 H21A 109.8 . . ?
C22 C21 H21A 109.8 . . ?
O4 C21 H21B 109.8 . . ?
C22 C21 H21B 109.8 . . ?
H21A C21 H21B 108.3 . . ?
O5 C22 C21 109.51(16) . . ?
O5 C22 H22A 109.8 . . ?
C21 C22 H22A 109.8 . . ?
O5 C22 H22B 109.8 . . ?
C21 C22 H22B 109.8 . . ?
H22A C22 H22B 108.2 . . ?
C24' C23 O5 112.3(13) . . ?
C24' C23 C24 34.4(14) . . ?
O5 C23 C24 109.61(18) . . ?
C24' C23 H23A 132.5 . . ?
O5 C23 H23A 109.7 . . ?
C24 C23 H23A 109.7 . . ?
C24' C23 H23B 77.2 . . ?
O5 C23 H23B 109.7 . . ?
C24 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
C24' C23 H23C 109.2 . . ?
O5 C23 H23C 109.2 . . ?
C24 C23 H23C 135.6 . . ?
H23A C23 H23C 75.9 . . ?
H23B C23 H23C 35.2 . . ?
C24' C23 H23D 109.2 . . ?
O5 C23 H23D 109.2 . . ?
C24 C23 H23D 78.6 . . ?
H23A C23 H23D 34.1 . . ?
H23B C23 H23D 134.0 . . ?
H23C C23 H23D 107.9 . . ?
O6 C24 C23 108.7(3) . . ?
O6 C24 H24A 110.0 . . ?
C23 C24 H24A 110.0 . . ?
O6 C24 H24B 110.0 . . ?
C23 C24 H24B 110.0 . . ?
H24A C24 H24B 108.3 . . ?
O6 C25 C20 116.69(19) . 2_565 ?
O6 C25 O6' 35.6(10) . . ?
C20 C25 O6' 87.3(10) 2_565 . ?
O6 C25 H25A 108.1 . . ?
C20 C25 H25A 108.1 2_565 . ?
O6' C25 H25A 101.5 . . ?
O6 C25 H25B 108.1 . . ?
C20 C25 H25B 108.1 2_565 . ?
O6' C25 H25B 140.5 . . ?
H25A C25 H25B 107.3 . . ?
O6 C25 H25C 83.1 . . ?
C20 C25 H25C 114.1 2_565 . ?
O6' C25 H25C 114.1 . . ?
H25A C25 H25C 124.8 . . ?
H25B C25 H25C 26.4 . . ?
O6 C25 H25D 113.9 . . ?
C20 C25 H25D 114.1 2_565 . ?
O6' C25 H25D 114.1 . . ?
H25A C25 H25D 14.4 . . ?
H25B C25 H25D 92.9 . . ?
H25C C25 H25D 111.3 . . ?
C24' O6' C25 110(2) . . ?
C23 C24' O6' 110(3) . . ?
C23 C24' H24C 109.6 . . ?
O6' C24' H24C 109.6 . . ?
C23 C24' H24D 109.6 . . ?
O6' C24' H24D 109.6 . . ?
H24C C24' H24D 108.1 . . ?
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
S1 O1 1.4291(13) . ?
S1 O2 1.4316(12) . ?
S1 N1 1.5972(16) . ?
S1 C17 1.7722(17) . ?
O3 C19 1.4387(19) . ?
O3 H1O 0.78(2) . ?
O4 C21 1.413(2) . ?
O4 C20 1.416(2) . ?
O5 C22 1.409(2) . ?
O5 C23 1.418(2) . ?
O6 C25 1.421(2) . ?
O6 C24 1.424(4) . ?
N1 H1N 0.82(2) . ?
N1 H2N 0.87(2) . ?
C1 C2 1.380(2) . ?
C1 C6 1.384(2) . ?
C1 C19 1.537(2) . ?
C2 C3 1.385(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.372(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.366(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.385(3) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.382(2) . ?
C7 C8 1.389(2) . ?
C7 C19 1.540(2) . ?
C8 C9 1.387(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.374(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.361(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.391(3) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.392(2) . ?
C13 C18 1.392(2) . ?
C13 C19 1.533(2) . ?
C14 C15 1.375(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.380(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.386(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.383(2) . ?
C18 H18 0.9300 . ?
C20 C25 1.486(3) 2_565 ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.492(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24' 1.39(3) . ?
C23 C24 1.490(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C23 H23D 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C20 1.486(3) 2_565 ?
C25 O6' 1.52(2) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C25 H25D 0.9700 . ?
O6' C24' 1.44(5) . ?
C24' H24C 0.9700 . ?
C24' H24D 0.9700 . ?
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
O3 H1O O2 0.78(2) 2.14(2) 2.9136(17) 169(2) 2
N1 H1N O5 0.82(2) 2.37(2) 3.028(2) 137.9(18) 1_545
N1 H1N O6 0.82(2) 2.51(2) 3.086(2) 128.4(18) 1_545
N1 H2N O4 0.87(2) 2.26(2) 3.014(2) 145(2) 2
N1 H2N O5 0.87(2) 2.41(2) 3.135(2) 140(2) 2
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
C20 O4 C21 C22 179.29(17) . . . . ?
O4 C21 C22 O5 67.6(2) . . . . ?
C21 C22 O5 C23 174.87(18) . . . . ?
C22 O5 C23 C24 164.5(2) . . . . ?
O5 C23 C24 O6 58.3(3) . . . . ?
C23 C24 O6 C25 178.16(19) . . . . ?
C24 O6 C25 C20 69.6(3) . . . 2_565 ?
O6 C25 C20 O4 60.1(3) . . 2_565 2_565 ?
C25 C20 O4 C21 -177.64(17) . 2_565 2_565 2_565 ?
