#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/41/2214154.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2214154
loop_
_publ_author_name
'S. Natarajan'
'S. A. Martin Britto Dhas'
'J. Suresh'
'S. Athimoolam'
_publ_section_title
;
 Poly[aquadi-μ-hippurato-potassium(I)]
;
_journal_coeditor_code           DN2185
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1941
_journal_page_last               m1941
_journal_paper_doi               10.1107/S1600536807028796
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[K (C9 H8 N2 O3)2 (H2 O)]'
_chemical_formula_moiety         'C18 H18 K N2 O7'
_chemical_formula_sum            'C18 H18 K N2 O7'
_chemical_formula_weight         413.44
_chemical_name_common            Poly[bis(hippurato-O)-aqua-potassium(i)]
_chemical_name_systematic
;
Poly[aquadi-μ-hippurato-potassium(I)]
;
_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           SHELXTL/PC
_cell_angle_alpha                92.59(4)
_cell_angle_beta                 91.45(3)
_cell_angle_gamma                101.33(5)
_cell_formula_units_Z            2
_cell_length_a                   4.867(3)
_cell_length_b                   9.921(7)
_cell_length_c                   20.076(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.87
_cell_measurement_theta_min      9.83
_cell_volume                     948.9(10)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2003)
;
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  SHELXTL/PC
_computing_structure_solution    'SHELXTL/PC (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius MACH-3'
_diffrn_measurement_method       ω-2θ
_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  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0662
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            4593
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.324
_exptl_absorpt_correction_T_max  0.9554
_exptl_absorpt_correction_T_min  0.9256
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al.,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             430
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.759
_refine_diff_density_min         -0.636
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         3327
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.1282
_refine_ls_R_factor_gt           0.0737
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1591P)²+0.3972P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2109
_refine_ls_wR_factor_ref         0.2477
_reflns_number_gt                2044
_reflns_number_total             3327
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            dn2185.cif
_cod_data_source_block           I
_cod_database_code               2214154
_cod_database_fobs_code          2214154
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O11 0.3738(7) 0.5273(4) 0.04916(17) 0.0452(9) Uani d . 1 . .
K K -0.0752(2) 0.30691(11) 0.02817(6) 0.0440(4) Uani d . 1 . .
O O12 0.7805(8) 0.6516(4) 0.08733(19) 0.0550(10) Uani d . 1 . .
C C11 0.5384(10) 0.6037(5) 0.0949(2) 0.0374(11) Uani d . 1 . .
C C12 0.3837(12) 0.6258(7) 0.1571(3) 0.0573(16) Uani d . 1 B .
H H11A 0.2376 0.6755 0.1458 0.069 Uiso calc R 1 . .
H H11B 0.2925 0.5365 0.1715 0.069 Uiso calc R 1 . .
C C13 0.6991(12) 0.6366(5) 0.2522(3) 0.0443(12) Uani d . 1 B .
C C14 0.8172(11) 0.7091(5) 0.3171(2) 0.0408(12) Uani d . 1 . .
C C17 1.0128(16) 0.8194(8) 0.4422(3) 0.0713(19) Uani d . 1 . .
H H17 1.0911 0.8632 0.4821 0.086 Uiso calc R 1 A 1
C C15 1.039(3) 0.6699(14) 0.3482(7) 0.058(3) Uani d P 0.55 B 1
H H15 1.1311 0.6080 0.3264 0.069 Uiso calc PR 0.55 B 1
C C16 1.127(4) 0.7209(18) 0.4112(8) 0.071(4) Uani d P 0.55 B 1
H H16 1.2677 0.6872 0.4332 0.086 Uiso calc PR 0.55 B 1
C C18 0.783(3) 0.8527(17) 0.4138(7) 0.082(4) Uani d P 0.55 B 1
H H18 0.6846 0.9093 0.4375 0.098 Uiso calc PR 0.55 B 1
C C19 0.691(3) 0.8039(13) 0.3502(6) 0.059(3) Uani d P 0.55 B 1
H H19 0.5443 0.8352 0.3295 0.071 Uiso calc PR 0.55 B 1
C C15' 0.888(3) 0.6268(13) 0.3685(7) 0.046(3) Uani d P 0.45 B 2
H H15' 0.8617 0.5318 0.3611 0.055 Uiso calc PR 0.45 B 2
C C16' 0.998(4) 0.687(2) 0.4299(9) 0.060(5) Uani d P 0.45 B 2
H H16' 1.0595 0.6345 0.4620 0.072 Uiso calc PR 0.45 B 2
C C18' 0.965(3) 0.9073(14) 0.3899(6) 0.047(3) Uani d P 0.45 B 2
H H18' 1.0088 1.0026 0.3967 0.057 Uiso calc PR 0.45 B 2
C C19' 0.853(3) 0.8465(12) 0.3287(6) 0.037(3) Uani d P 0.45 B 2
H H19' 0.8016 0.9009 0.2958 0.045 Uiso calc PR 0.45 B 2
N N11 0.5499(10) 0.6994(5) 0.2126(2) 0.0489(11) Uani d . 1 . .
H H11 0.5518 0.7856 0.2200 0.059 Uiso calc R 1 B .
O O13 0.7350(11) 0.5198(4) 0.2387(2) 0.0720(13) Uani d . 1 . .
O O21 -0.3007(8) 0.0504(4) -0.03381(19) 0.0494(10) Uani d . 1 . .
C C21 -0.2419(11) -0.0434(5) -0.0744(2) 0.0387(11) Uani d . 1 . .
O O22 -0.3492(8) -0.1653(4) -0.07225(18) 0.0471(9) Uani d . 1 . .
C C22 -0.0232(11) 0.0059(5) -0.1245(3) 0.0459(13) Uani d . 1 D .
H H22A -0.0269 0.1008 -0.1336 0.055 Uiso calc R 1 . .
H H22B 0.1609 0.0031 -0.1056 0.055 Uiso calc R 1 . .
C C23 -0.2591(11) -0.0581(6) -0.2308(3) 0.0443(12) Uani d . 1 D .
C C24 -0.3003(11) -0.1504(6) -0.2926(3) 0.0464(13) Uani d . 1 . .
C C27 -0.3959(17) -0.3087(9) -0.4102(4) 0.079(2) Uani d . 1 . .
H H27 -0.4215 -0.3643 -0.4493 0.095 Uiso calc R 1 C 1
C C25 -0.357(3) -0.0844(16) -0.3550(6) 0.075(4) Uani d P 0.55 D 1
H H25 -0.3585 0.0091 -0.3553 0.090 Uiso calc PR 0.55 D 1
C C26 -0.407(4) -0.1681(19) -0.4129(7) 0.086(4) Uani d P 0.55 D 1
H H26 -0.4479 -0.1319 -0.4531 0.103 Uiso calc PR 0.55 D 1
C C28 -0.350(3) -0.3623(17) -0.3534(8) 0.078(4) Uani d P 0.55 D 1
H H28 -0.3536 -0.4563 -0.3523 0.093 Uiso calc PR 0.55 D 1
C C29 -0.296(3) -0.2807(13) -0.2954(6) 0.060(3) Uani d P 0.55 D 1
H H29 -0.2556 -0.3211 -0.2564 0.072 Uiso calc PR 0.55 D 1
C C25' -0.544(3) -0.1608(13) -0.3305(6) 0.047(3) Uani d P 0.45 D 2
H H25' -0.6790 -0.1126 -0.3161 0.056 Uiso calc PR 0.45 D 2
C C26' -0.593(3) -0.2394(16) -0.3883(7) 0.059(4) Uani d P 0.45 D 2
H H26' -0.7599 -0.2457 -0.4127 0.070 Uiso calc PR 0.45 D 2
C C28' -0.160(4) -0.3163(16) -0.3699(7) 0.061(4) Uani d P 0.45 D 2
H H28' -0.0377 -0.3735 -0.3824 0.073 Uiso calc PR 0.45 D 2
C C29' -0.115(3) -0.2356(13) -0.3106(6) 0.046(3) Uani d P 0.45 D 2
H H29' 0.0401 -0.2383 -0.2829 0.055 Uiso calc PR 0.45 D 2
N N21 -0.0693(9) -0.0768(5) -0.1859(2) 0.0454(11) Uani d . 1 . .
H H21 0.0280 -0.1391 -0.1935 0.055 Uiso calc R 1 D .
O O23 -0.3999(10) 0.0312(5) -0.2215(2) 0.0738(14) Uani d . 1 . .
O O1W -0.2285(11) 0.2994(5) 0.1596(2) 0.0539(11) Uani d . 1 . .
H H1W -0.386(14) 0.260(6) 0.143(3) 0.050(18) Uiso d . 1 . .
H H2W -0.203(15) 0.372(7) 0.180(3) 0.06(2) Uiso 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'
K K 0.2009 0.2494 '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'
H H 0.0000 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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
C11 O11 K . . 144.3(3)
C11 O11 K . 2_565 110.7(3)
K O11 K . 2_565 89.34(12)
O1W K O12 . 2_665 164.17(14)
O1W K O11 . . 95.43(14)
O12 K O11 2_665 . 70.21(12)
O1W K O21 . . 107.51(14)
O12 K O21 2_665 . 83.98(13)
O11 K O21 . . 149.38(12)
O1W K O22 . 2 84.39(13)
O12 K O22 2_665 2 86.46(13)
O11 K O22 . 2 79.86(12)
O21 K O22 . 2 82.44(12)
O1W K O11 . 2_565 112.56(12)
O12 K O11 2_665 2_565 75.28(12)
O11 K O11 . 2_565 90.66(12)
O21 K O11 . 2_565 98.65(12)
O22 K O11 2 2_565 161.45(11)
O1W K O22 . 2_455 56.41(14)
O12 K O22 2_665 2_455 139.33(11)
O11 K O22 . 2_455 146.83(11)
O21 K O22 . 2_455 63.43(11)
O22 K O22 2 2_455 110.86(13)
O11 K O22 2_565 2_455 85.76(12)
O1W K C21 . 2 81.76(13)
O12 K C21 2_665 2 93.85(14)
O11 K C21 . 2 99.65(13)
O21 K C21 . 2 65.03(12)
O22 K C21 2 2 19.81(11)
O11 K C21 2_565 2 161.63(11)
O22 K C21 2_455 2 93.55(13)
O1W K K . 2_565 110.10(11)
O12 K K 2_665 2_565 65.14(10)
O11 K K . 2_565 46.34(9)
O21 K K . 2_565 135.24(10)
O22 K K 2 2_565 124.25(10)
O11 K K 2_565 2_565 44.32(8)
O22 K K 2_455 2_565 122.10(9)
C21 K K 2 2_565 143.49(10)
O1W K K . 1_655 106.80(11)
O12 K K 2_665 1_655 59.25(9)
O11 K K . 1_655 51.11(9)
O21 K K . 1_655 101.71(9)
O22 K K 2 1_655 35.83(8)
O11 K K 2_565 1_655 127.12(8)
O22 K K 2_455 1_655 146.69(8)
C21 K K 2 1_655 53.72(10)
K K K 2_565 1_655 89.88(6)
O1W K K . 1_455 73.20(11)
O12 K K 2_665 1_455 120.75(9)
O11 K K . 1_455 128.89(9)
O21 K K . 1_455 78.29(9)
O22 K K 2 1_455 144.17(8)
O11 K K 2_565 1_455 52.88(8)
O22 K K 2_455 1_455 33.31(8)
C21 K K 2 1_455 126.28(10)
K K K 2_565 1_455 90.12(6)
K K K 1_655 1_455 180.00(5)
O1W K H1W . . 17.4(13)
O12 K H1W 2_665 . 178.4(14)
O11 K H1W . . 111.3(13)
O21 K H1W . . 94.7(13)
O22 K H1W 2 . 94.2(13)
O11 K H1W 2_565 . 104.1(13)
O22 K H1W 2_455 . 39.1(14)
C21 K H1W 2 . 86.3(13)
K K H1W 2_565 . 115.5(12)
K K H1W 1_655 . 121.9(14)
K K H1W 1_455 . 58.1(14)
C11 O12 K . 2_665 130.3(3)
O12 C11 O11 . . 123.9(5)
O12 C11 C12 . . 124.5(5)
O11 C11 C12 . . 111.6(4)
N11 C12 C11 . . 116.3(5)
N11 C12 H11A . . 108.2
C11 C12 H11A . . 108.2
N11 C12 H11B . . 108.2
C11 C12 H11B . . 108.2
H11A C12 H11B . . 107.4
O13 C13 N11 . . 121.9(5)
O13 C13 C14 . . 119.4(5)
N11 C13 C14 . . 118.6(5)
C19' C14 C15 . . 106.3(8)
C19' C14 C19 . . 40.3(6)
C15 C14 C19 . . 118.0(8)
C19' C14 C15' . . 119.3(8)
C15 C14 C15' . . 37.3(6)
C19 C14 C15' . . 103.8(8)
C19' C14 C13 . . 123.1(6)
C15 C14 C13 . . 119.3(7)
C19 C14 C13 . . 122.3(7)
C15' C14 C13 . . 117.6(7)
C16' C17 C18 . . 107.5(12)
C16' C17 C16 . . 33.5(8)
C18 C17 C16 . . 118.4(10)
C16' C17 C18' . . 121.0(10)
C18 C17 C18' . . 45.6(9)
C16 C17 C18' . . 104.3(10)
C16' C17 H17 . . 121.4
C18 C17 H17 . . 120.8
C16 C17 H17 . . 120.8
C18' C17 H17 . . 116.3
C14 C15 C16 . . 120.6(12)
C14 C15 H15 . . 119.7
C16 C15 H15 . . 119.7
C17 C16 C15 . . 121.2(13)
C17 C16 H16 . . 119.4
C15 C16 H16 . . 119.4
C17 C18 C19 . . 120.9(12)
C17 C18 H18 . . 119.5
C19 C18 H18 . . 119.5
C14 C19 C18 . . 120.1(11)
C14 C19 H19 . . 119.9
C18 C19 H19 . . 119.9
C16' C15' C14 . . 120.4(12)
C16' C15' H15' . . 119.8
C14 C15' H15' . . 119.8
C17 C16' C15' . . 119.6(14)
C17 C16' H16' . . 120.2
C15' C16' H16' . . 120.2
C19' C18' C17 . . 118.5(11)
C19' C18' H18' . . 120.8
C17 C18' H18' . . 120.8
C14 C19' C18' . . 120.2(10)
C14 C19' H19' . . 119.9
C18' C19' H19' . . 119.9
C13 N11 C12 . . 121.1(5)
C13 N11 H11 . . 119.5
C12 N11 H11 . . 119.5
C21 O21 K . . 142.5(3)
O22 C21 O21 . . 123.1(5)
O22 C21 C22 . . 121.3(4)
O21 C21 C22 . . 115.6(4)
O22 C21 K . 2 52.4(3)
O21 C21 K . 2 124.6(3)
C22 C21 K . 2 93.3(3)
C21 O22 K . 2 107.8(3)
C21 O22 K . 2_455 131.2(3)
K O22 K 2 2_455 110.86(13)
N21 C22 C21 . . 111.9(4)
N21 C22 H22A . . 109.2
C21 C22 H22A . . 109.2
N21 C22 H22B . . 109.2
C21 C22 H22B . . 109.2
H22A C22 H22B . . 107.9
O23 C23 N21 . . 121.0(5)
O23 C23 C24 . . 121.4(5)
N21 C23 C24 . . 117.6(5)
C29 C24 C25' . . 96.2(9)
C29 C24 C29' . . 42.2(7)
C25' C24 C29' . . 118.4(9)
C29 C24 C25 . . 118.7(9)
C25' C24 C25 . . 49.3(8)
C29' C24 C25 . . 104.5(8)
C29 C24 C23 . . 125.7(7)
C25' C24 C23 . . 118.4(7)
C29' C24 C23 . . 123.0(7)
C25 C24 C23 . . 115.6(7)
C28 C27 C26' . . 96.7(10)
C28 C27 C28' . . 43.8(8)
C26' C27 C28' . . 121.0(10)
C28 C27 C26 . . 121.1(10)
C26' C27 C26 . . 49.9(9)
C28' C27 C26 . . 106.9(11)
C28 C27 H27 . . 119.5
C26' C27 H27 . . 122.4
C28' C27 H27 . . 115.9
C26 C27 H27 . . 119.5
C26 C25 C24 . . 117.2(13)
C26 C25 H25 . . 121.4
C24 C25 H25 . . 121.4
C25 C26 C27 . . 119.2(12)
C25 C26 H26 . . 120.4
C27 C26 H26 . . 120.4
C27 C28 C29 . . 120.5(14)
C27 C28 H28 . . 119.7
C29 C28 H28 . . 119.7
C24 C29 C28 . . 123.2(13)
C24 C29 H29 . . 118.4
C28 C29 H29 . . 118.4
C26' C25' C24 . . 121.8(12)
C26' C25' H25' . . 119.1
C24 C25' H25' . . 119.1
C27 C26' C25' . . 119.7(12)
C27 C26' H26' . . 120.2
C25' C26' H26' . . 120.2
C29' C28' C27 . . 117.8(13)
C29' C28' H28' . . 121.1
C27 C28' H28' . . 121.1
C28' C29' C24 . . 120.3(12)
C28' C29' H29' . . 119.8
C24 C29' H29' . . 119.8
C23 N21 C22 . . 120.7(4)
C23 N21 H21 . . 119.7
C22 N21 H21 . . 119.7
K O1W H1W . . 84(4)
K O1W H2W . . 115(5)
H1W O1W H2W . . 123(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
O11 C11 . 1.312(6)
O11 K . 2.780(4)
O11 K 2_565 2.878(4)
K O1W . 2.761(5)
K O12 2_665 2.762(4)
K O21 . 2.789(4)
K O22 2 2.861(4)
K O22 2_455 3.049(4)
K C21 2 3.437(5)
K K 2_565 3.978(3)
K K 1_655 4.867(3)
K K 1_455 4.867(3)
K H1W . 2.80(6)
O12 C11 . 1.197(6)
C11 C12 . 1.504(8)
C12 N11 . 1.442(7)
C12 H11A . 0.9700
C12 H11B . 0.9700
C13 O13 . 1.225(6)
C13 N11 . 1.319(7)
C13 C14 . 1.503(7)
C14 C19' . 1.350(13)
C14 C15 . 1.362(13)
C14 C19 . 1.376(12)
C14 C15' . 1.421(13)
C17 C16' . 1.31(2)
C17 C18 . 1.347(15)
C17 C16 . 1.351(19)
C17 C18' . 1.437(15)
C17 H17 . 0.9300
C15 C16 . 1.37(2)
C15 H15 . 0.9300
C16 H16 . 0.9300
C18 C19 . 1.376(16)
C18 H18 . 0.9300
C19 H19 . 0.9300
C15' C16' . 1.39(2)
C15' H15' . 0.9300
C16' H16' . 0.9300
C18' C19' . 1.393(17)
C18' H18' . 0.9300
C19' H19' . 0.9300
N11 H11 . 0.8600
O21 C21 . 1.288(6)
C21 O22 . 1.223(6)
C21 C22 . 1.509(8)
C21 K 2 3.437(5)
O22 K 2 2.861(4)
C22 N21 . 1.438(7)
C22 H22A . 0.9700
C22 H22B . 0.9700
C23 O23 . 1.233(6)
C23 N21 . 1.319(7)
C23 C24 . 1.494(8)
C24 C29 . 1.295(14)
C24 C25' . 1.377(13)
C24 C29' . 1.396(13)
C24 C25 . 1.485(13)
C27 C28 . 1.313(18)
C27 C26' . 1.354(17)
C27 C28' . 1.406(19)
C27 C26 . 1.410(19)
C27 H27 . 0.9300
C25 C26 . 1.38(2)
C25 H25 . 0.9300
C26 H26 . 0.9300
C28 C29 . 1.377(18)
C28 H28 . 0.9300
C29 H29 . 0.9300
C25' C26' . 1.358(18)
C25' H25' . 0.9300
C26' H26' . 0.9300
C28' C29' . 1.392(19)
C28' H28' . 0.9300
C29' H29' . 0.9300
N21 H21 . 0.8600
O1W H1W . 0.84(6)
O1W H2W . 0.79(7)
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
N11 H11 O23 2_565 0.86 2.09 2.905(7) 157.6
N21 H21 O1W 2 0.86 2.15 2.929(6) 150.7
O1W H1W O22 2_455 0.84(6) 1.97(7) 2.758(7) 156(6)
O1W H2W O13 1_455 0.79(7) 1.92(7) 2.680(6) 160(7)
