#------------------------------------------------------------------------------
#$Date: 2023-11-24 10:38:49 +0200 (Fri, 24 Nov 2023) $
#$Revision: 287771 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/96/7119652.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_7119652
loop_
_publ_author_name
'U. B. Rao Khandavilli'
'Matteo Lusi'
'Balakrishna R. Bhogala'
'Anita R. Maguire'
'Matthias Stein'
'Simon E. Lawrence'
_publ_section_title
;
 Diversity in a simple co-crystal: racemic and kryptoracemic behaviour
;
_journal_name_full               Chem.Commun.
_journal_page_first              8309
_journal_page_last               8312
_journal_paper_doi               10.1039/C6CC04148E
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C11 H15 N O, C7 H6 O3'
_chemical_formula_sum            'C18 H21 N O4'
_chemical_formula_weight         315.36
_chemical_name_common
'3-Methyl-2-Phenylbutyramide-Salicylic acid-Polymorph III'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2016-05-16 deposited with the CCDC.
2016-06-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.060(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.0661(14)
_cell_length_b                   21.081(3)
_cell_length_c                   16.584(2)
_cell_measurement_reflns_used    4485
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      21.6600
_cell_measurement_theta_min      2.2706
_cell_volume                     3465.1(8)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART X2S'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            46406
_diffrn_reflns_theta_full        25.12
_diffrn_reflns_theta_max         25.12
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.560
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.280
_refine_ls_extinction_coef       0.0010(3)
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         6123
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1054
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0610P)²+0.9202P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1240
_refine_ls_wR_factor_ref         0.1506
_reflns_number_gt                3564
_reflns_number_total             6123
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6cc04148e2.cif
_cod_data_source_block           Form_III
_cod_original_cell_volume        3465.1(9)
_cod_database_code               7119652
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N N1 0.9070(2) 0.61056(11) 0.87465(15) 0.0617(6) Uani d . . D 1 . .
H H1A 0.898(3) 0.6524(3) 0.8785(19) 0.096(11) Uiso d . . D 1 . .
H H1B 0.9830(15) 0.5928(12) 0.8650(16) 0.075(9) Uiso d . . D 1 . .
C C2 0.7927(2) 0.57870(11) 0.85619(14) 0.0461(6) Uani d . . . 1 . .
O O3 0.68258(16) 0.60368(8) 0.86165(11) 0.0576(5) Uani d . . . 1 . .
C C4 0.8023(2) 0.51166(10) 0.82479(13) 0.0433(6) Uani d . . . 1 . .
H H4 0.8905 0.4949 0.8502 0.052 Uiso calc U . R 1 . .
C C5 0.6947(2) 0.46678(11) 0.84766(14) 0.0476(6) Uani d . . . 1 . .
H H5 0.6059 0.4827 0.8219 0.057 Uiso calc U . R 1 . .
C C6 0.7110(3) 0.40005(12) 0.81557(18) 0.0663(8) Uani d . . . 1 . .
H H6A 0.7988 0.3841 0.8385 0.099 Uiso calc U . R 1 . .
H H6B 0.7014 0.4012 0.757 0.099 Uiso calc U . R 1 . .
H H6C 0.6431 0.3729 0.831 0.099 Uiso calc U . R 1 . .
C C7 0.6990(3) 0.46515(14) 0.93954(16) 0.0737(8) Uani d . . . 1 . .
H H7A 0.6317 0.4363 0.952 0.111 Uiso calc U . R 1 . .
H H7B 0.6816 0.5068 0.9585 0.111 Uiso calc U . R 1 . .
H H7C 0.7865 0.4513 0.9663 0.111 Uiso calc U . R 1 . .
C C8 0.8011(2) 0.51546(11) 0.73294(14) 0.0446(6) Uani d . . . 1 . .
C C9 0.8960(3) 0.48295(13) 0.69833(16) 0.0615(7) Uani d . . . 1 . .
H H9 0.9622 0.4595 0.7317 0.074 Uiso calc U . R 1 . .
C C10 0.8941(3) 0.48474(16) 0.61496(19) 0.0783(9) Uani d . . . 1 . .
H H10 0.9584 0.4625 0.5923 0.094 Uiso calc U . R 1 . .
C C11 0.7970(4) 0.51944(16) 0.56558(18) 0.0796(9) Uani d . . . 1 . .
H H11 0.7957 0.5208 0.5094 0.095 Uiso calc U . R 1 . .
C C12 0.7019(3) 0.55211(13) 0.59890(17) 0.0710(8) Uani d . . . 1 . .
H H12 0.6363 0.5757 0.5653 0.085 Uiso calc U . R 1 . .
C C13 0.7033(3) 0.55004(12) 0.68229(16) 0.0564(7) Uani d . . . 1 . .
H H13 0.6381 0.572 0.7045 0.068 Uiso calc U . R 1 . .
N N21 0.4041(2) 0.55625(11) 0.86428(14) 0.0562(6) Uani d . . D 1 . .
H H21A 0.399(3) 0.5151(4) 0.8759(15) 0.070(8) Uiso d . . D 1 . .
H H21B 0.4822(13) 0.5742(11) 0.8588(15) 0.065(8) Uiso d . . D 1 . .
C C22 0.2892(2) 0.58655(11) 0.84265(13) 0.0442(6) Uani d . . . 1 . .
O O23 0.17894(15) 0.56128(7) 0.84883(10) 0.0512(4) Uani d . . . 1 . .
C C24 0.2959(2) 0.65257(10) 0.80689(14) 0.0456(6) Uani d . . . 1 . .
H H24 0.3858 0.6697 0.828 0.055 Uiso calc U . R 1 . .
C C25 0.1920(3) 0.69835(11) 0.83324(15) 0.0531(6) Uani d . . . 1 . .
H H25 0.1014 0.6818 0.8128 0.064 Uiso calc U . R 1 . .
C C26 0.2109(3) 0.70278(14) 0.92593(17) 0.0814(9) Uani d . . . 1 . .
H H26A 0.2997 0.7184 0.947 0.122 Uiso calc U . R 1 . .
H H26B 0.1999 0.6615 0.9483 0.122 Uiso calc U . R 1 . .
H H26C 0.1449 0.7312 0.9411 0.122 Uiso calc U . R 1 . .
C C27 0.2035(3) 0.76408(12) 0.79636(19) 0.0760(9) Uani d . . . 1 . .
H H27A 0.1393 0.7921 0.8142 0.114 Uiso calc U . R 1 . .
H H27B 0.1854 0.7612 0.7377 0.114 Uiso calc U . R 1 . .
H H27C 0.293 0.7803 0.814 0.114 Uiso calc U . R 1 . .
C C28 0.2835(2) 0.64666(10) 0.71487(14) 0.0459(6) Uani d . . . 1 . .
C C29 0.1763(3) 0.61438(12) 0.66841(15) 0.0539(6) Uani d . . . 1 . .
H H29 0.1114 0.5957 0.6943 0.065 Uiso calc U . R 1 . .
C C30 0.1647(3) 0.60966(13) 0.58464(17) 0.0637(7) Uani d . . . 1 . .
H H30 0.0927 0.5876 0.5545 0.076 Uiso calc U . R 1 . .
C C31 0.2594(3) 0.63753(15) 0.54542(18) 0.0748(8) Uani d . . . 1 . .
H H31 0.2523 0.6341 0.4889 0.09 Uiso calc U . R 1 . .
C C32 0.3643(3) 0.67044(16) 0.5904(2) 0.0816(9) Uani d . . . 1 . .
H H32 0.4273 0.6903 0.564 0.098 Uiso calc U . R 1 . .
C C33 0.3773(3) 0.67449(14) 0.67459(17) 0.0677(8) Uani d . . . 1 . .
H H33 0.4502 0.6962 0.7044 0.081 Uiso calc U . R 1 . .
O O41 0.34922(19) 0.42062(9) 0.88322(15) 0.0859(7) Uani d . . . 1 . .
C C42 0.2360(3) 0.40269(12) 0.88979(16) 0.0559(7) Uani d . . . 1 . .
O O43 0.13718(18) 0.44328(9) 0.88952(12) 0.0631(5) Uani d . . D 1 . .
H H43 0.157(3) 0.4789(6) 0.8791(19) 0.096(12) Uiso d . . D 1 . .
C C44 0.2010(2) 0.33613(11) 0.89782(16) 0.0544(6) Uani d . . . 1 . .
C C45 0.0759(3) 0.31803(13) 0.91392(17) 0.0661(7) Uani d . . . 1 . .
H H45 0.0137 0.349 0.9219 0.079 Uiso calc U . R 1 . .
C C46 0.0420(3) 0.25525(15) 0.9183(2) 0.0825(9) Uani d . . . 1 . .
H H46 -0.042 0.2439 0.9298 0.099 Uiso calc U . R 1 . .
C C47 0.1329(3) 0.20926(15) 0.9056(2) 0.0910(11) Uani d . . . 1 . .
H H47 0.1104 0.1666 0.9086 0.109 Uiso calc U . R 1 . .
C C48 0.2554(4) 0.22575(15) 0.8888(3) 0.1131(14) Uani d . . . 1 . .
H H48 0.3158 0.1944 0.8791 0.136 Uiso calc U . R 1 . .
C C49 0.2911(3) 0.28920(15) 0.8860(3) 0.0940(11) Uani d . . . 1 . .
O O50 0.4140(3) 0.30220(13) 0.8683(3) 0.188(2) Uani d . . D 1 . .
H H50 0.418(6) 0.3399(4) 0.863(3) 0.21(2) Uiso d . . D 1 . .
O O51 0.8320(2) 0.74686(9) 0.85099(14) 0.0830(6) Uani d . . . 1 . .
C C52 0.7222(3) 0.76463(13) 0.86565(17) 0.0604(7) Uani d . . . 1 . .
O O53 0.6323(2) 0.72419(10) 0.88354(15) 0.0771(6) Uani d . . D 1 . .
H H53 0.655(4) 0.6878(6) 0.880(2) 0.127(15) Uiso d . . D 1 . .
C C54 0.6824(3) 0.83146(12) 0.86365(16) 0.0551(6) Uani d . . . 1 . .
C C55 0.5636(3) 0.85094(13) 0.88799(17) 0.0649(7) Uani d . . . 1 . .
H H55 0.5086 0.821 0.907 0.078 Uiso calc U . R 1 . .
C C56 0.5260(3) 0.91372(14) 0.88446(19) 0.0744(8) Uani d . . . 1 . .
H H56 0.447 0.9264 0.9017 0.089 Uiso calc U . R 1 . .
C C57 0.6076(3) 0.95789(14) 0.85481(19) 0.0769(9) Uani d . . . 1 . .
H H57 0.5822 1.0004 0.8515 0.092 Uiso calc U . R 1 . .
C C58 0.7235(3) 0.94009(14) 0.83057(19) 0.0759(9) Uani d . . . 1 . .
H H58 0.777 0.9703 0.8107 0.091 Uiso calc U . R 1 . .
C C59 0.7630(3) 0.87710(13) 0.83521(18) 0.0666(8) Uani d . . . 1 . .
O O60 0.8799(3) 0.86238(12) 0.80991(19) 0.1081(9) Uani d . . D 1 . .
H H60 0.888(4) 0.8253(6) 0.821(3) 0.146(18) Uiso d . . D 1 . .
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
C2 N1 H1A . . 115.(2)
C2 N1 H1B . . 119.0(18)
H1A N1 H1B . . 122.(3)
O3 C2 N1 . . 121.2(2)
O3 C2 C4 . . 122.0(2)
N1 C2 C4 . . 116.7(2)
C2 C4 C8 . . 107.74(19)
C2 C4 C5 . . 113.60(19)
C8 C4 C5 . . 113.39(18)
C2 C4 H4 . . 107.3
C8 C4 H4 . . 107.3
C5 C4 H4 . . 107.3
C7 C5 C6 . . 110.1(2)
C7 C5 C4 . . 111.4(2)
C6 C5 C4 . . 111.1(2)
C7 C5 H5 . . 108.0
C6 C5 H5 . . 108.0
C4 C5 H5 . . 108.0
C5 C6 H6A . . 109.5
C5 C6 H6B . . 109.5
H6A C6 H6B . . 109.5
C5 C6 H6C . . 109.5
H6A C6 H6C . . 109.5
H6B C6 H6C . . 109.5
C5 C7 H7A . . 109.5
C5 C7 H7B . . 109.5
H7A C7 H7B . . 109.5
C5 C7 H7C . . 109.5
H7A C7 H7C . . 109.5
H7B C7 H7C . . 109.5
C9 C8 C13 . . 118.7(2)
C9 C8 C4 . . 120.3(2)
C13 C8 C4 . . 121.0(2)
C10 C9 C8 . . 120.9(3)
C10 C9 H9 . . 119.5
C8 C9 H9 . . 119.5
C11 C10 C9 . . 119.8(3)
C11 C10 H10 . . 120.1
C9 C10 H10 . . 120.1
C12 C11 C10 . . 120.1(3)
C12 C11 H11 . . 119.9
C10 C11 H11 . . 119.9
C11 C12 C13 . . 120.1(3)
C11 C12 H12 . . 119.9
C13 C12 H12 . . 119.9
C12 C13 C8 . . 120.4(3)
C12 C13 H13 . . 119.8
C8 C13 H13 . . 119.8
C22 N21 H21A . . 116.4(18)
C22 N21 H21B . . 121.0(17)
H21A N21 H21B . . 122.(2)
O23 C22 N21 . . 121.4(2)
O23 C22 C24 . . 121.5(2)
N21 C22 C24 . . 117.0(2)
C28 C24 C22 . . 108.45(19)
C28 C24 C25 . . 113.36(18)
C22 C24 C25 . . 112.61(18)
C28 C24 H24 . . 107.4
C22 C24 H24 . . 107.4
C25 C24 H24 . . 107.4
C26 C25 C27 . . 110.2(2)
C26 C25 C24 . . 110.8(2)
C27 C25 C24 . . 110.6(2)
C26 C25 H25 . . 108.4
C27 C25 H25 . . 108.4
C24 C25 H25 . . 108.4
C25 C26 H26A . . 109.5
C25 C26 H26B . . 109.5
H26A C26 H26B . . 109.5
C25 C26 H26C . . 109.5
H26A C26 H26C . . 109.5
H26B C26 H26C . . 109.5
C25 C27 H27A . . 109.5
C25 C27 H27B . . 109.5
H27A C27 H27B . . 109.5
C25 C27 H27C . . 109.5
H27A C27 H27C . . 109.5
H27B C27 H27C . . 109.5
C33 C28 C29 . . 118.1(2)
C33 C28 C24 . . 120.7(2)
C29 C28 C24 . . 121.2(2)
C30 C29 C28 . . 121.0(2)
C30 C29 H29 . . 119.5
C28 C29 H29 . . 119.5
C31 C30 C29 . . 120.2(3)
C31 C30 H30 . . 119.9
C29 C30 H30 . . 119.9
C32 C31 C30 . . 119.4(3)
C32 C31 H31 . . 120.3
C30 C31 H31 . . 120.3
C31 C32 C33 . . 120.6(3)
C31 C32 H32 . . 119.7
C33 C32 H32 . . 119.7
C28 C33 C32 . . 120.7(3)
C28 C33 H33 . . 119.6
C32 C33 H33 . . 119.6
O41 C42 O43 . . 121.0(2)
O41 C42 C44 . . 123.3(2)
O43 C42 C44 . . 115.7(2)
C42 O43 H43 . . 113.(2)
C49 C44 C45 . . 118.2(3)
C49 C44 C42 . . 120.2(2)
C45 C44 C42 . . 121.6(2)
C46 C45 C44 . . 121.2(3)
C46 C45 H45 . . 119.4
C44 C45 H45 . . 119.4
C45 C46 C47 . . 119.6(3)
C45 C46 H46 . . 120.2
C47 C46 H46 . . 120.2
C48 C47 C46 . . 120.3(3)
C48 C47 H47 . . 119.8
C46 C47 H47 . . 119.8
C47 C48 C49 . . 120.3(3)
C47 C48 H48 . . 119.9
C49 C48 H48 . . 119.9
O50 C49 C44 . . 122.4(3)
O50 C49 C48 . . 117.1(3)
C44 C49 C48 . . 120.4(3)
C49 O50 H50 . . 107.(4)
O51 C52 O53 . . 121.6(3)
O51 C52 C54 . . 122.7(3)
O53 C52 C54 . . 115.6(2)
C52 O53 H53 . . 113.(3)
C55 C54 C59 . . 118.4(2)
C55 C54 C52 . . 121.6(2)
C59 C54 C52 . . 119.9(2)
C56 C55 C54 . . 121.1(3)
C56 C55 H55 . . 119.4
C54 C55 H55 . . 119.4
C55 C56 C57 . . 119.1(3)
C55 C56 H56 . . 120.5
C57 C56 H56 . . 120.5
C58 C57 C56 . . 120.9(3)
C58 C57 H57 . . 119.5
C56 C57 H57 . . 119.5
C57 C58 C59 . . 120.3(3)
C57 C58 H58 . . 119.9
C59 C58 H58 . . 119.9
O60 C59 C58 . . 117.4(3)
O60 C59 C54 . . 122.4(3)
C58 C59 C54 . . 120.2(3)
C59 O60 H60 . . 102.(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
N1 C2 . 1.321(3)
N1 H1A . 0.890(5)
N1 H1B . 0.892(5)
C2 O3 . 1.245(3)
C2 C4 . 1.515(3)
C4 C8 . 1.523(3)
C4 C5 . 1.535(3)
C4 H4 . 0.98
C5 C7 . 1.517(3)
C5 C6 . 1.523(3)
C5 H5 . 0.98
C6 H6A . 0.96
C6 H6B . 0.96
C6 H6C . 0.96
C7 H7A . 0.96
C7 H7B . 0.96
C7 H7C . 0.96
C8 C9 . 1.380(3)
C8 C13 . 1.385(3)
C9 C10 . 1.380(4)
C9 H9 . 0.93
C10 C11 . 1.372(4)
C10 H10 . 0.93
C11 C12 . 1.371(4)
C11 H11 . 0.93
C12 C13 . 1.381(4)
C12 H12 . 0.93
C13 H13 . 0.93
N21 C22 . 1.316(3)
N21 H21A . 0.892(5)
N21 H21B . 0.891(5)
C22 O23 . 1.251(3)
C22 C24 . 1.519(3)
C24 C28 . 1.515(3)
C24 C25 . 1.541(3)
C24 H24 . 0.98
C25 C26 . 1.518(4)
C25 C27 . 1.527(3)
C25 H25 . 0.98
C26 H26A . 0.96
C26 H26B . 0.96
C26 H26C . 0.96
C27 H27A . 0.96
C27 H27B . 0.96
C27 H27C . 0.96
C28 C33 . 1.380(3)
C28 C29 . 1.389(3)
C29 C30 . 1.377(3)
C29 H29 . 0.93
C30 C31 . 1.376(4)
C30 H30 . 0.93
C31 C32 . 1.370(4)
C31 H31 . 0.93
C32 C33 . 1.382(4)
C32 H32 . 0.93
C33 H33 . 0.93
O41 C42 . 1.224(3)
C42 O43 . 1.311(3)
C42 C44 . 1.458(3)
O43 H43 . 0.803(5)
C44 C49 . 1.379(4)
C44 C45 . 1.387(3)
C45 C46 . 1.372(4)
C45 H45 . 0.93
C46 C47 . 1.375(4)
C46 H46 . 0.93
C47 C48 . 1.356(4)
C47 H47 . 0.93
C48 C49 . 1.388(4)
C48 H48 . 0.93
C49 O50 . 1.349(4)
O50 H50 . 0.802(5)
O51 C52 . 1.231(3)
C52 O53 . 1.315(3)
C52 C54 . 1.464(4)
O53 H53 . 0.804(5)
C54 C55 . 1.389(4)
C54 C59 . 1.393(4)
C55 C56 . 1.375(4)
C55 H55 . 0.93
C56 C57 . 1.387(4)
C56 H56 . 0.93
C57 C58 . 1.352(4)
C57 H57 . 0.93
C58 C59 . 1.384(4)
C58 H58 . 0.93
C59 O60 . 1.353(4)
O60 H60 . 0.803(5)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H1A O51 . 0.890(5) 2.124(11) 2.979(3) 161.(3)
N1 H1B O23 1_655 0.892(5) 2.142(7) 3.028(3) 172.(3)
N21 H21A O41 . 0.892(5) 2.062(8) 2.939(3) 168.(2)
N21 H21B O3 . 0.891(5) 2.103(7) 2.983(3) 169.(2)
O43 H43 O23 . 0.803(5) 1.832(7) 2.630(2) 173.(3)
O50 H50 O41 . 0.802(5) 1.89(3) 2.603(3) 148.(5)
O53 H53 O3 . 0.804(5) 1.831(8) 2.628(3) 171.(4)
O60 H60 O51 . 0.803(5) 1.844(19) 2.596(3) 155.(5)
