#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/53/2225380.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_2225380
loop_
_publ_author_name
'Fun, Hoong-Kun'
'Chanawanno, Kullapa'
'Surasit, Chanasuk'
'Chantrapromma, Suchada'
_publ_section_title
;
 1-Methyl-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]pyridinium
 iodide monohydrate
;
_journal_coeditor_code           SJ2731
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o651
_journal_page_last               o652
_journal_paper_doi               10.1107/S1600536810006045
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C16 H16 N +, I-, H2 O'
_chemical_formula_moiety         'C16 H16 N +, I-, H2 O'
_chemical_formula_sum            'C16 H18 I N O'
_chemical_formula_weight         367.21
_chemical_melting_point_gt       496
_chemical_melting_point_lt       498
_chemical_name_common
;
4-[((1E,3E)-4-phenylbuta-1,3-dienyl)]-1-methylpyridinium iodide
monohydrate
;
_chemical_name_systematic
;
1-Methyl-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]pyridinium iodide
monohydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 111.1800(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   32.5600(6)
_cell_length_b                   12.6414(2)
_cell_length_c                   16.5602(3)
_cell_measurement_reflns_used    9279
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      1.74
_cell_volume                     6355.8(2)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            36570
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.74
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.008
_exptl_absorpt_correction_T_max  0.6943
_exptl_absorpt_correction_T_min  0.4074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.400
_refine_diff_density_min         -1.866
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         9279
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0415P)²+36.1246P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1170
_reflns_number_gt                6818
_reflns_number_total             9279
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            sj2731.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        6355.81(19)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2225380
_cod_database_fobs_code          2225380
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I I1A 0.006481(8) 0.74812(2) 0.492960(16) 0.03922(8) Uani d . 1 . .
I I1B 0.825988(11) 0.71635(2) 0.18855(3) 0.06328(12) Uani d . 1 . .
N N1A 0.90440(10) 0.0474(2) 0.29244(19) 0.0305(6) Uani d . 1 . .
C C1A 0.84641(12) 0.1693(3) 0.2688(2) 0.0302(7) Uani d . 1 . .
H H1A 0.8356 0.2302 0.2856 0.036 Uiso calc R 1 . .
C C2A 0.88809(12) 0.1352(3) 0.3159(2) 0.0303(7) Uani d . 1 . .
H H2A 0.9053 0.1729 0.3646 0.036 Uiso calc R 1 . .
C C3A 0.87910(13) -0.0101(3) 0.2239(2) 0.0368(8) Uani d . 1 . .
H H3A 0.8904 -0.0719 0.2094 0.044 Uiso calc R 1 . .
C C4A 0.83732(13) 0.0206(3) 0.1755(2) 0.0360(8) Uani d . 1 . .
H H4A 0.8204 -0.0206 0.1289 0.043 Uiso calc R 1 . .
C C5A 0.81968(12) 0.1135(3) 0.1953(2) 0.0303(7) Uani d . 1 . .
C C6A 0.77644(12) 0.1532(3) 0.1426(2) 0.0348(8) Uani d . 1 . .
H H6A 0.7662 0.2132 0.1619 0.042 Uiso calc R 1 . .
C C7A 0.75006(13) 0.1094(3) 0.0677(3) 0.0378(8) Uani d . 1 . .
H H7A 0.7597 0.0476 0.0497 0.045 Uiso calc R 1 . .
C C8A 0.70796(12) 0.1511(3) 0.0135(2) 0.0358(8) Uani d . 1 . .
H H8A 0.6976 0.2122 0.0310 0.043 Uiso calc R 1 . .
C C9A 0.68303(12) 0.1052(3) -0.0615(2) 0.0340(7) Uani d . 1 . .
H H9A 0.6943 0.0438 -0.0765 0.041 Uiso calc R 1 . .
C C10A 0.64019(12) 0.1407(3) -0.1220(2) 0.0311(7) Uani d . 1 . .
C C11A 0.62086(12) 0.0866(3) -0.2003(2) 0.0328(7) Uani d . 1 . .
H H11A 0.6352 0.0286 -0.2125 0.039 Uiso calc R 1 . .
C C12A 0.58082(12) 0.1182(3) -0.2597(3) 0.0367(8) Uani d . 1 . .
H H12A 0.5686 0.0817 -0.3117 0.044 Uiso calc R 1 . .
C C13A 0.55865(12) 0.2036(3) -0.2427(3) 0.0361(8) Uani d . 1 . .
H H13A 0.5318 0.2254 -0.2832 0.043 Uiso calc R 1 . .
C C14A 0.57699(12) 0.2566(3) -0.1641(2) 0.0338(7) Uani d . 1 . .
H H14A 0.5618 0.3126 -0.1513 0.041 Uiso calc R 1 . .
C C15A 0.61757(12) 0.2269(3) -0.1047(2) 0.0320(7) Uani d . 1 . .
H H15A 0.6299 0.2642 -0.0532 0.038 Uiso calc R 1 . .
C C16A 0.95039(13) 0.0138(3) 0.3392(3) 0.0380(8) Uani d . 1 . .
H H16A 0.9642 0.0618 0.3861 0.057 Uiso calc R 1 . .
H H16B 0.9662 0.0141 0.3002 0.057 Uiso calc R 1 . .
H H16C 0.9506 -0.0563 0.3617 0.057 Uiso calc R 1 . .
N N1B 0.07132(13) 0.4780(3) -0.0525(3) 0.0509(9) Uani d . 1 . .
C C1B 0.12480(15) 0.5134(4) 0.0860(3) 0.0503(11) Uani d . 1 . .
H H1B 0.1340 0.5532 0.1366 0.060 Uiso calc R 1 . .
C C2B 0.08526(15) 0.5343(4) 0.0221(3) 0.0490(11) Uani d . 1 . .
H H2B 0.0676 0.5881 0.0300 0.059 Uiso calc R 1 . .
C C3B 0.09613(17) 0.4012(4) -0.0651(4) 0.0586(12) Uani d . 1 . .
H H3B 0.0864 0.3634 -0.1168 0.070 Uiso calc R 1 . .
C C4B 0.13613(17) 0.3770(4) -0.0025(4) 0.0595(13) Uani d . 1 . .
H H4B 0.1531 0.3229 -0.0125 0.071 Uiso calc R 1 . .
C C5B 0.15160(14) 0.4319(4) 0.0753(3) 0.0496(11) Uani d . 1 . .
C C6B 0.19467(14) 0.4065(4) 0.1392(3) 0.0517(11) Uani d . 1 . .
H H6B 0.2101 0.3507 0.1270 0.062 Uiso calc R 1 . .
C C7B 0.21354(13) 0.4573(4) 0.2139(3) 0.0488(11) Uani d . 1 . .
H H7B 0.1972 0.5097 0.2280 0.059 Uiso calc R 1 . .
C C8B 0.25747(14) 0.4369(4) 0.2747(3) 0.0491(11) Uani d . 1 . .
H H8B 0.2734 0.3806 0.2646 0.059 Uiso calc R 1 . .
C C9B 0.27587(14) 0.4970(4) 0.3451(3) 0.0509(12) Uani d . 1 . .
H H9B 0.2578 0.5473 0.3563 0.061 Uiso calc R 1 . .
C C10B 0.32147(15) 0.4919(4) 0.4064(3) 0.0519(12) Uani d . 1 . .
C C11B 0.35014(14) 0.4109(4) 0.4035(3) 0.0550(13) Uani d . 1 . .
H H11B 0.3402 0.3554 0.3644 0.066 Uiso calc R 1 . .
C C12B 0.39410(16) 0.4145(5) 0.4602(4) 0.0646(16) Uani d . 1 . .
H H12B 0.4134 0.3607 0.4593 0.077 Uiso calc R 1 . .
C C13B 0.40872(18) 0.4975(5) 0.5174(4) 0.0699(17) Uani d . 1 . .
H H13B 0.4381 0.4997 0.5539 0.084 Uiso calc R 1 . .
C C14B 0.3806(2) 0.5774(5) 0.5217(3) 0.0703(16) Uani d . 1 . .
H H14B 0.3908 0.6328 0.5609 0.084 Uiso calc R 1 . .
C C15B 0.33693(17) 0.5734(5) 0.4665(3) 0.0601(13) Uani d . 1 . .
H H15B 0.3176 0.6260 0.4697 0.072 Uiso calc R 1 . .
C C16B 0.02813(16) 0.5012(4) -0.1198(3) 0.0622(14) Uani d . 1 . .
H H16D 0.0291 0.4851 -0.1758 0.093 Uiso calc R 1 . .
H H16E 0.0213 0.5748 -0.1175 0.093 Uiso calc R 1 . .
H H16F 0.0059 0.4589 -0.1100 0.093 Uiso calc R 1 . .
O O1W 0.05902(16) 0.3235(5) 0.7242(3) 0.104(2) Uani d P 0.90 A 1
H H1W1 0.0640 0.2698 0.7188 0.156 Uiso d PR 0.90 A 1
H H2W1 0.0761 0.3618 0.7007 0.156 Uiso d PR 0.90 A 1
O O2W 0.4677(3) 0.6439(6) 0.6879(4) 0.103(2) Uani d P 0.70 B 2
H H1W2 0.4610 0.6930 0.7206 0.154 Uiso d PR 0.70 B 2
H H2W2 0.4770 0.6733 0.6557 0.154 Uiso d PR 0.70 B 2
O O3W 0.2541(4) 0.6530(9) 0.5171(7) 0.087(3) Uani d P 0.40 C 3
H H1W3 0.2374 0.6726 0.4678 0.130 Uiso d PR 0.40 C 3
H H2W3 0.2766 0.6895 0.5289 0.130 Uiso d PR 0.40 C 3
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'
I I -0.4742 1.8119 '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
_geom_angle_publ_flag
C2A N1A C3A . . 120.2(3) ?
C2A N1A C16A . . 121.1(3) ?
C3A N1A C16A . . 118.7(3) ?
C2A C1A C5A . . 120.9(3) ?
C2A C1A H1A . . 119.6 ?
C5A C1A H1A . . 119.6 ?
N1A C2A C1A . . 120.5(3) ?
N1A C2A H2A . . 119.7 ?
C1A C2A H2A . . 119.7 ?
N1A C3A C4A . . 121.1(3) ?
N1A C3A H3A . . 119.4 ?
C4A C3A H3A . . 119.4 ?
C3A C4A C5A . . 120.6(3) ?
C3A C4A H4A . . 119.7 ?
C5A C4A H4A . . 119.7 ?
C4A C5A C1A . . 116.5(3) ?
C4A C5A C6A . . 122.8(3) ?
C1A C5A C6A . . 120.7(3) ?
C7A C6A C5A . . 124.6(4) ?
C7A C6A H6A . . 117.7 ?
C5A C6A H6A . . 117.7 ?
C6A C7A C8A . . 124.7(4) ?
C6A C7A H7A . . 117.6 ?
C8A C7A H7A . . 117.6 ?
C9A C8A C7A . . 122.6(4) ?
C9A C8A H8A . . 118.7 ?
C7A C8A H8A . . 118.7 ?
C8A C9A C10A . . 127.4(3) ?
C8A C9A H9A . . 116.3 ?
C10A C9A H9A . . 116.3 ?
C11A C10A C15A . . 118.4(3) ?
C11A C10A C9A . . 118.9(3) ?
C15A C10A C9A . . 122.7(3) ?
C12A C11A C10A . . 120.9(3) ?
C12A C11A H11A . . 119.6 ?
C10A C11A H11A . . 119.6 ?
C11A C12A C13A . . 120.6(4) ?
C11A C12A H12A . . 119.7 ?
C13A C12A H12A . . 119.7 ?
C12A C13A C14A . . 119.2(4) ?
C12A C13A H13A . . 120.4 ?
C14A C13A H13A . . 120.4 ?
C15A C14A C13A . . 120.7(3) ?
C15A C14A H14A . . 119.7 ?
C13A C14A H14A . . 119.7 ?
C14A C15A C10A . . 120.2(3) ?
C14A C15A H15A . . 119.9 ?
C10A C15A H15A . . 119.9 ?
N1A C16A H16A . . 109.5 ?
N1A C16A H16B . . 109.5 ?
H16A C16A H16B . . 109.5 ?
N1A C16A H16C . . 109.5 ?
H16A C16A H16C . . 109.5 ?
H16B C16A H16C . . 109.5 ?
C3B N1B C2B . . 120.4(4) ?
C3B N1B C16B . . 119.7(5) ?
C2B N1B C16B . . 119.9(4) ?
C2B C1B C5B . . 120.0(5) ?
C2B C1B H1B . . 120.0 ?
C5B C1B H1B . . 120.0 ?
N1B C2B C1B . . 121.1(5) ?
N1B C2B H2B . . 119.5 ?
C1B C2B H2B . . 119.5 ?
N1B C3B C4B . . 120.7(5) ?
N1B C3B H3B . . 119.7 ?
C4B C3B H3B . . 119.7 ?
C3B C4B C5B . . 121.0(5) ?
C3B C4B H4B . . 119.5 ?
C5B C4B H4B . . 119.5 ?
C4B C5B C1B . . 116.8(4) ?
C4B C5B C6B . . 119.7(5) ?
C1B C5B C6B . . 123.4(5) ?
C7B C6B C5B . . 124.7(5) ?
C7B C6B H6B . . 117.6 ?
C5B C6B H6B . . 117.6 ?
C6B C7B C8B . . 124.8(5) ?
C6B C7B H7B . . 117.6 ?
C8B C7B H7B . . 117.6 ?
C9B C8B C7B . . 121.7(5) ?
C9B C8B H8B . . 119.1 ?
C7B C8B H8B . . 119.1 ?
C8B C9B C10B . . 127.0(5) ?
C8B C9B H9B . . 116.5 ?
C10B C9B H9B . . 116.5 ?
C15B C10B C11B . . 119.5(5) ?
C15B C10B C9B . . 118.5(5) ?
C11B C10B C9B . . 122.0(5) ?
C10B C11B C12B . . 119.1(6) ?
C10B C11B H11B . . 120.5 ?
C12B C11B H11B . . 120.5 ?
C13B C12B C11B . . 120.1(5) ?
C13B C12B H12B . . 120.0 ?
C11B C12B H12B . . 120.0 ?
C12B C13B C14B . . 121.4(5) ?
C12B C13B H13B . . 119.3 ?
C14B C13B H13B . . 119.3 ?
C13B C14B C15B . . 118.7(6) ?
C13B C14B H14B . . 120.7 ?
C15B C14B H14B . . 120.7 ?
C14B C15B C10B . . 121.2(5) ?
C14B C15B H15B . . 119.4 ?
C10B C15B H15B . . 119.4 ?
N1B C16B H16D . . 109.5 ?
N1B C16B H16E . . 109.5 ?
H16D C16B H16E . . 109.5 ?
N1B C16B H16F . . 109.5 ?
H16D C16B H16F . . 109.5 ?
H16E C16B H16F . . 109.5 ?
H1W1 O1W H2W1 . . 104.4 ?
H1W2 O2W H2W2 . . 108.4 ?
H1W3 O3W H2W3 . . 105.9 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1A C2A . 1.346(4) ?
N1A C3A . 1.349(5) ?
N1A C16A . 1.478(5) ?
C1A C2A . 1.368(5) ?
C1A C5A . 1.403(5) ?
C1A H1A . 0.9300 ?
C2A H2A . 0.9300 ?
C3A C4A . 1.362(5) ?
C3A H3A . 0.9300 ?
C4A C5A . 1.397(5) ?
C4A H4A . 0.9300 ?
C5A C6A . 1.452(5) ?
C6A C7A . 1.347(5) ?
C6A H6A . 0.9300 ?
C7A C8A . 1.440(5) ?
C7A H7A . 0.9300 ?
C8A C9A . 1.345(5) ?
C8A H8A . 0.9300 ?
C9A C10A . 1.464(5) ?
C9A H9A . 0.9300 ?
C10A C11A . 1.398(5) ?
C10A C15A . 1.401(5) ?
C11A C12A . 1.378(5) ?
C11A H11A . 0.9300 ?
C12A C13A . 1.384(5) ?
C12A H12A . 0.9300 ?
C13A C14A . 1.392(5) ?
C13A H13A . 0.9300 ?
C14A C15A . 1.384(5) ?
C14A H14A . 0.9300 ?
C15A H15A . 0.9300 ?
C16A H16A . 0.9600 ?
C16A H16B . 0.9600 ?
C16A H16C . 0.9600 ?
N1B C3B . 1.326(6) ?
N1B C2B . 1.355(6) ?
N1B C16B . 1.474(6) ?
C1B C2B . 1.364(6) ?
C1B C5B . 1.402(7) ?
C1B H1B . 0.9300 ?
C2B H2B . 0.9300 ?
C3B C4B . 1.374(7) ?
C3B H3B . 0.9300 ?
C4B C5B . 1.388(7) ?
C4B H4B . 0.9300 ?
C5B C6B . 1.456(6) ?
C6B C7B . 1.330(7) ?
C6B H6B . 0.9300 ?
C7B C8B . 1.444(6) ?
C7B H7B . 0.9300 ?
C8B C9B . 1.338(7) ?
C8B H8B . 0.9300 ?
C9B C10B . 1.466(6) ?
C9B H9B . 0.9300 ?
C10B C15B . 1.394(8) ?
C10B C11B . 1.399(7) ?
C11B C12B . 1.401(7) ?
C11B H11B . 0.9300 ?
C12B C13B . 1.378(9) ?
C12B H12B . 0.9300 ?
C13B C14B . 1.382(9) ?
C13B H13B . 0.9300 ?
C14B C15B . 1.387(8) ?
C14B H14B . 0.9300 ?
C15B H15B . 0.9300 ?
C16B H16D . 0.9600 ?
C16B H16E . 0.9600 ?
C16B H16F . 0.9600 ?
O1W H1W1 . 0.7106 ?
O1W H2W1 . 0.9232 ?
O2W H1W2 . 0.8994 ?
O2W H2W2 . 0.7950 ?
O3W H1W3 . 0.8376 ?
O3W H2W3 . 0.8268 ?
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
_geom_hbond_publ_flag
O2W H2W2 I1A 7_566 0.79 2.88 3.655(8) 166 y
C3B H3B O1W 1_554 0.93 2.51 3.399(8) 161 y
C16A H16A I1A 5_666 0.96 3.05 3.992(4) 167 y
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C3A N1A C2A C1A . . . . -2.6(5) ?
C16A N1A C2A C1A . . . . 175.8(3) ?
C5A C1A C2A N1A . . . . 0.3(5) ?
C2A N1A C3A C4A . . . . 2.1(5) ?
C16A N1A C3A C4A . . . . -176.2(4) ?
N1A C3A C4A C5A . . . . 0.6(6) ?
C3A C4A C5A C1A . . . . -2.7(5) ?
C3A C4A C5A C6A . . . . 176.0(4) ?
C2A C1A C5A C4A . . . . 2.3(5) ?
C2A C1A C5A C6A . . . . -176.4(3) ?
C4A C5A C6A C7A . . . . -3.9(6) ?
C1A C5A C6A C7A . . . . 174.8(4) ?
C5A C6A C7A C8A . . . . -177.3(3) ?
C6A C7A C8A C9A . . . . 179.1(4) ?
C7A C8A C9A C10A . . . . -179.3(4) ?
C8A C9A C10A C11A . . . . 175.0(4) ?
C8A C9A C10A C15A . . . . -5.1(6) ?
C15A C10A C11A C12A . . . . 1.0(5) ?
C9A C10A C11A C12A . . . . -179.2(3) ?
C10A C11A C12A C13A . . . . -0.7(6) ?
C11A C12A C13A C14A . . . . -0.9(6) ?
C12A C13A C14A C15A . . . . 2.2(6) ?
C13A C14A C15A C10A . . . . -1.9(6) ?
C11A C10A C15A C14A . . . . 0.3(5) ?
C9A C10A C15A C14A . . . . -179.5(3) ?
C3B N1B C2B C1B . . . . -0.3(6) ?
C16B N1B C2B C1B . . . . 179.0(4) ?
C5B C1B C2B N1B . . . . -0.5(6) ?
C2B N1B C3B C4B . . . . 0.5(7) ?
C16B N1B C3B C4B . . . . -178.8(4) ?
N1B C3B C4B C5B . . . . 0.0(7) ?
C3B C4B C5B C1B . . . . -0.8(7) ?
C3B C4B C5B C6B . . . . -178.2(4) ?
C2B C1B C5B C4B . . . . 1.0(6) ?
C2B C1B C5B C6B . . . . 178.3(4) ?
C4B C5B C6B C7B . . . . 176.7(4) ?
C1B C5B C6B C7B . . . . -0.6(7) ?
C5B C6B C7B C8B . . . . -175.5(4) ?
C6B C7B C8B C9B . . . . 174.2(4) ?
C7B C8B C9B C10B . . . . -173.0(4) ?
C8B C9B C10B C15B . . . . 168.2(4) ?
C8B C9B C10B C11B . . . . -8.8(7) ?
C15B C10B C11B C12B . . . . -1.1(6) ?
C9B C10B C11B C12B . . . . 175.8(4) ?
C10B C11B C12B C13B . . . . -0.6(6) ?
C11B C12B C13B C14B . . . . 1.4(7) ?
C12B C13B C14B C15B . . . . -0.4(7) ?
C13B C14B C15B C10B . . . . -1.3(7) ?
C11B C10B C15B C14B . . . . 2.1(6) ?
C9B C10B C15B C14B . . . . -175.0(4) ?
