#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/19/2221972.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_2221972
loop_
_publ_author_name
'Fun, Hoong Kun'
'Chanawanno, Kullapa'
'Chantrapromma, Suchada'
_publ_section_title
;
 (E)-1-Methyl-4-[2-(2-naphthyl)vinyl]pyridinium iodide
;
_journal_coeditor_code           CI2807
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1406
_journal_page_last               o1407
_journal_paper_doi               10.1107/S1600536809019114
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C18 H16 N +, I -'
_chemical_formula_moiety         'C18 H16 N +, I -'
_chemical_formula_sum            'C18 H16 I N'
_chemical_formula_weight         373.29
_chemical_melting_point_gt       557
_chemical_melting_point_lt       558
_chemical_name_systematic
;
(E)-1-Methyl-4-[2-(2-naphthyl)vinyl]pyridinium iodide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 101.2800(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.27890(10)
_cell_length_b                   10.9363(2)
_cell_length_c                   20.0883(4)
_cell_measurement_reflns_used    6896
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35.00
_cell_measurement_theta_min      2.13
_cell_volume                     1568.22(5)
_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'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            34203
_diffrn_reflns_theta_full        35.00
_diffrn_reflns_theta_max         35.00
_diffrn_reflns_theta_min         2.13
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.032
_exptl_absorpt_correction_T_max  0.8383
_exptl_absorpt_correction_T_min  0.4123
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.09
_refine_diff_density_max         3.511
_refine_diff_density_min         -2.416
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         6896
_refine_ls_number_restraints     91
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0555
_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)+(0.0586P)²+4.6136P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1395
_refine_ls_wR_factor_ref         0.1475
_reflns_number_gt                5373
_reflns_number_total             6896
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ci2807.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_sg_symbol_H-M      'P 21/c'
_cod_database_code               2221972
_cod_database_fobs_code          2221972
loop_
_symmetry_equiv_pos_as_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
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I I1 0.48129(4) 0.73286(2) 0.633723(12) 0.03874(9) Uani d . 1 . .
N N1A 0.520(4) 0.174(3) 1.153(2) 0.022(2) Uani d PU 0.555(7) A 1
C C1A 0.3651(10) 0.1993(7) 1.0385(4) 0.0268(12) Uani d PU 0.555(7) A 1
H H1AA 0.3113 0.1634 0.9973 0.032 Uiso calc PR 0.555(7) A 1
C C2A 0.452(2) 0.1269(8) 1.0898(7) 0.0230(16) Uani d PU 0.555(7) A 1
H H2AA 0.4665 0.0440 1.0820 0.028 Uiso calc PR 0.555(7) A 1
C C3A 0.516(2) 0.2966(15) 1.1600(7) 0.033(2) Uani d PU 0.555(7) A 1
H H3AA 0.5689 0.3307 1.2018 0.039 Uiso calc PR 0.555(7) A 1
C C4A 0.4359(12) 0.3744(8) 1.1076(5) 0.0290(15) Uani d PU 0.555(7) A 1
H H4AA 0.4382 0.4586 1.1145 0.035 Uiso calc PR 0.555(7) A 1
C C5A 0.3533(8) 0.3270(6) 1.0454(4) 0.0238(11) Uani d PU 0.555(7) A 1
C C6A 0.2561(8) 0.4011(5) 0.9884(3) 0.0283(12) Uani d PU 0.555(7) A 1
H H6AA 0.2049 0.3616 0.9480 0.034 Uiso calc PR 0.555(7) A 1
C C7A 0.2374(8) 0.5225(5) 0.9915(3) 0.0282(12) Uani d PU 0.555(7) A 1
H H7AA 0.2908 0.5591 1.0325 0.034 Uiso calc PR 0.555(7) A 1
C C8A 0.1433(9) 0.6045(7) 0.9383(4) 0.0268(11) Uani d PU 0.555(7) A 1
C C9A 0.1464(11) 0.7284(8) 0.9532(4) 0.0263(12) Uani d PU 0.555(7) A 1
H H9AA 0.2117 0.7573 0.9947 0.032 Uiso calc PR 0.555(7) A 1
C C10A 0.047(3) 0.8108(13) 0.9036(9) 0.028(2) Uani d PU 0.555(7) A 1
C C11A 0.0570(16) 0.9380(9) 0.9171(5) 0.0303(17) Uani d PU 0.555(7) A 1
H H11A 0.1258 0.9661 0.9582 0.036 Uiso calc PR 0.555(7) A 1
C C12A -0.0330(19) 1.0196(11) 0.8709(6) 0.041(2) Uani d PU 0.555(7) A 1
H H12A -0.0320 1.1026 0.8811 0.049 Uiso calc PR 0.555(7) A 1
C C13A -0.128(4) 0.976(2) 0.8070(8) 0.047(4) Uani d PU 0.555(7) A 1
H H13A -0.1882 1.0300 0.7738 0.056 Uiso calc PR 0.555(7) A 1
C C14A -0.129(4) 0.852(2) 0.7955(13) 0.047(3) Uani d PU 0.555(7) A 1
H H14A -0.1968 0.8284 0.7534 0.057 Uiso calc PR 0.555(7) A 1
C C15A -0.0433(17) 0.7529(12) 0.8368(7) 0.0400(17) Uani d PU 0.555(7) A 1
C C16A -0.040(2) 0.6423(19) 0.8260(7) 0.0400(17) Uani d PU 0.555(7) A 1
H H16A -0.1012 0.6131 0.7840 0.048 Uiso calc PR 0.555(7) A 1
C C17A 0.0489(12) 0.5599(8) 0.8729(4) 0.0312(14) Uani d PU 0.555(7) A 1
H H17A 0.0484 0.4769 0.8628 0.037 Uiso calc PR 0.555(7) A 1
C C18A 0.618(2) 0.0940(16) 1.2057(9) 0.040(4) Uani d PU 0.555(7) A 1
H H18A 0.6436 0.1367 1.2483 0.061 Uiso calc PR 0.555(7) A 1
H H18B 0.7343 0.0685 1.1941 0.061 Uiso calc PR 0.555(7) A 1
H H18C 0.5423 0.0236 1.2095 0.061 Uiso calc PR 0.555(7) A 1
N N1B 0.544(5) 0.186(3) 1.151(3) 0.022(2) Uani d PU 0.45 A 2
C C1B 0.3643(13) 0.2454(8) 1.0446(5) 0.0262(16) Uani d PU 0.445(7) A 2
H H1BA 0.3072 0.2232 1.0007 0.031 Uiso calc PR 0.445(7) A 2
C C2B 0.443(3) 0.1573(12) 1.0917(10) 0.029(2) Uani d PU 0.445(7) A 2
H H2BA 0.4241 0.0752 1.0805 0.034 Uiso calc PR 0.445(7) A 2
C C3B 0.546(3) 0.3028(12) 1.1733(8) 0.021(2) Uani d PU 0.445(7) A 2
H H3BA 0.6026 0.3218 1.2177 0.025 Uiso calc PR 0.445(7) A 2
C C4B 0.4663(15) 0.3915(9) 1.1306(5) 0.0257(15) Uani d PU 0.445(7) A 2
H H4BA 0.4740 0.4721 1.1457 0.031 Uiso calc PR 0.445(7) A 2
C C5B 0.3727(11) 0.3669(8) 1.0646(4) 0.0246(14) Uani d PU 0.445(7) A 2
C C6B 0.2907(10) 0.4672(7) 1.0211(4) 0.0276(14) Uani d PU 0.445(7) A 2
H H6BA 0.3067 0.5450 1.0401 0.033 Uiso calc PR 0.445(7) A 2
C C7B 0.1948(10) 0.4609(7) 0.9569(4) 0.0277(14) Uani d PU 0.445(7) A 2
H H7BA 0.1786 0.3843 0.9366 0.033 Uiso calc PR 0.445(7) A 2
C C8B 0.1140(11) 0.5666(8) 0.9168(5) 0.0258(14) Uani d PU 0.445(7) A 2
C C9B 0.1359(14) 0.6857(9) 0.9432(5) 0.0248(16) Uani d PU 0.445(7) A 2
H H9BA 0.1989 0.6971 0.9877 0.030 Uiso calc PR 0.445(7) A 2
C C10B 0.066(3) 0.7876(14) 0.9045(12) 0.024(2) Uani d PU 0.445(7) A 2
C C11B 0.073(2) 0.9053(11) 0.9303(6) 0.031(2) Uani d PU 0.445(7) A 2
H H11B 0.1359 0.9193 0.9747 0.037 Uiso calc PR 0.445(7) A 2
C C12B -0.009(2) 1.0020(13) 0.8918(6) 0.035(2) Uani d PU 0.445(7) A 2
H H12B 0.0004 1.0804 0.9101 0.042 Uiso calc PR 0.445(7) A 2
C C13B -0.110(4) 0.983(2) 0.8243(10) 0.033(3) Uani d PU 0.445(7) A 2
H H13B -0.1654 1.0503 0.8000 0.040 Uiso calc PR 0.445(7) A 2
C C14B -0.128(5) 0.8686(15) 0.7928(12) 0.024(3) Uani d PU 0.445(7) A 2
H H14B -0.1891 0.8547 0.7483 0.029 Uiso calc PR 0.445(7) A 2
C C15B -0.0405(15) 0.7753(7) 0.8384(5) 0.0125(13) Uiso d PU 0.445(7) A 2
C C16B -0.056(2) 0.6447(17) 0.8116(6) 0.031(2) Uani d PU 0.445(7) A 2
H H16B -0.1177 0.6311 0.7671 0.037 Uiso calc PR 0.445(7) A 2
C C17B 0.0140(14) 0.5504(11) 0.8485(5) 0.0323(19) Uani d PU 0.445(7) A 2
H H17B -0.0016 0.4722 0.8301 0.039 Uiso calc PR 0.445(7) A 2
C C18B 0.624(3) 0.0915(12) 1.2029(8) 0.026(3) Uani d PU 0.445(7) A 2
H H18G 0.5790 0.0120 1.1874 0.039 Uiso calc PR 0.445(7) A 2
H H18D 0.5873 0.1095 1.2451 0.039 Uiso calc PR 0.445(7) A 2
H H18E 0.7586 0.0928 1.2093 0.039 Uiso calc PR 0.445(7) 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'
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
C3A N1A C2A . . 117(3) ?
C3A N1A C18A . . 123(3) ?
C2A N1A C18A . . 119(2) ?
C2A C1A C5A . . 122.2(7) ?
C2A C1A H1AA . . 118.9 ?
C5A C1A H1AA . . 118.9 ?
C1A C2A N1A . . 120.9(15) ?
C1A C2A H2AA . . 119.5 ?
N1A C2A H2AA . . 119.5 ?
N1A C3A C4A . . 123(2) ?
N1A C3A H3AA . . 118.4 ?
C4A C3A H3AA . . 118.4 ?
C5A C4A C3A . . 120.0(9) ?
C5A C4A H4AA . . 120.0 ?
C3A C4A H4AA . . 120.0 ?
C4A C5A C1A . . 116.0(6) ?
C4A C5A C6A . . 123.9(7) ?
C1A C5A C6A . . 120.0(7) ?
C7A C6A C5A . . 123.4(6) ?
C7A C6A H6AA . . 118.3 ?
C5A C6A H6AA . . 118.3 ?
C6A C7A C8A . . 127.9(6) ?
C6A C7A H7AA . . 116.1 ?
C8A C7A H7AA . . 116.1 ?
C9A C8A C17A . . 120.8(6) ?
C9A C8A C7A . . 117.2(7) ?
C17A C8A C7A . . 122.0(7) ?
C8A C9A C10A . . 118.7(10) ?
C8A C9A H9AA . . 120.6 ?
C10A C9A H9AA . . 120.6 ?
C11A C10A C9A . . 119.1(14) ?
C11A C10A C15A . . 125.2(12) ?
C9A C10A C15A . . 115.3(11) ?
C12A C11A C10A . . 121.0(12) ?
C12A C11A H11A . . 119.5 ?
C10A C11A H11A . . 119.5 ?
C11A C12A C13A . . 119.0(13) ?
C11A C12A H12A . . 120.5 ?
C13A C12A H12A . . 120.5 ?
C14A C13A C12A . . 117.7(18) ?
C14A C13A H13A . . 121.1 ?
C12A C13A H13A . . 121.1 ?
C13A C14A C15A . . 132(2) ?
C13A C14A H14A . . 114.2 ?
C15A C14A H14A . . 114.2 ?
C16A C15A C14A . . 131.7(17) ?
C16A C15A C10A . . 123.1(14) ?
C14A C15A C10A . . 105.1(14) ?
C15A C16A C17A . . 123.3(14) ?
C15A C16A H16A . . 118.4 ?
C17A C16A H16A . . 118.4 ?
C16A C17A C8A . . 118.6(10) ?
C16A C17A H17A . . 120.7 ?
C8A C17A H17A . . 120.7 ?
C2B N1B C3B . . 120(3) ?
C2B N1B C18B . . 123(3) ?
C3B N1B C18B . . 116(4) ?
C5B C1B C2B . . 118.5(10) ?
C5B C1B H1BA . . 120.7 ?
C2B C1B H1BA . . 120.7 ?
N1B C2B C1B . . 123(2) ?
N1B C2B H2BA . . 118.7 ?
C1B C2B H2BA . . 118.7 ?
C4B C3B N1B . . 120(2) ?
C4B C3B H3BA . . 120.2 ?
N1B C3B H3BA . . 120.2 ?
C3B C4B C5B . . 122.4(9) ?
C3B C4B H4BA . . 118.8 ?
C5B C4B H4BA . . 118.8 ?
C1B C5B C4B . . 116.6(8) ?
C1B C5B C6B . . 124.0(8) ?
C4B C5B C6B . . 119.5(8) ?
C7B C6B C5B . . 127.8(7) ?
C7B C6B H6BA . . 116.1 ?
C5B C6B H6BA . . 116.1 ?
C6B C7B C8B . . 124.5(7) ?
C6B C7B H7BA . . 117.8 ?
C8B C7B H7BA . . 117.8 ?
C9B C8B C17B . . 118.4(8) ?
C9B C8B C7B . . 121.3(8) ?
C17B C8B C7B . . 120.3(9) ?
C10B C9B C8B . . 121.8(11) ?
C10B C9B H9BA . . 119.1 ?
C8B C9B H9BA . . 119.1 ?
C11B C10B C9B . . 123.3(17) ?
C11B C10B C15B . . 114.6(13) ?
C9B C10B C15B . . 121.6(13) ?
C12B C11B C10B . . 121.5(13) ?
C12B C11B H11B . . 119.3 ?
C10B C11B H11B . . 119.3 ?
C11B C12B C13B . . 120.7(13) ?
C11B C12B H12B . . 119.7 ?
C13B C12B H12B . . 119.7 ?
C14B C13B C12B . . 123.1(17) ?
C14B C13B H13B . . 118.4 ?
C12B C13B H13B . . 118.4 ?
C13B C14B C15B . . 110.9(17) ?
C13B C14B H14B . . 124.6 ?
C15B C14B H14B . . 124.6 ?
C10B C15B C14B . . 129.0(13) ?
C10B C15B C16B . . 114.3(9) ?
C14B C15B C16B . . 116.6(12) ?
C17B C16B C15B . . 122.9(12) ?
C17B C16B H16B . . 118.5 ?
C15B C16B H16B . . 118.5 ?
C16B C17B C8B . . 120.8(11) ?
C16B C17B H17B . . 119.6 ?
C8B C17B H17B . . 119.6 ?
N1B C18B H18G . . 109.5 ?
N1B C18B H18D . . 109.5 ?
H18G C18B H18D . . 109.5 ?
N1B C18B H18E . . 109.5 ?
H18G C18B H18E . . 109.5 ?
H18D C18B H18E . . 109.5 ?
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 C3A . 1.34(3) ?
N1A C2A . 1.38(4) ?
N1A C18A . 1.45(4) ?
C1A C2A . 1.354(13) ?
C1A C5A . 1.408(10) ?
C1A H1AA . 0.93 ?
C2A H2AA . 0.93 ?
C3A C4A . 1.390(17) ?
C3A H3AA . 0.93 ?
C4A C5A . 1.378(10) ?
C4A H4AA . 0.93 ?
C5A C6A . 1.467(8) ?
C6A C7A . 1.337(8) ?
C6A H6AA . 0.93 ?
C7A C8A . 1.460(9) ?
C7A H7AA . 0.93 ?
C8A C9A . 1.386(10) ?
C8A C17A . 1.442(10) ?
C9A C10A . 1.429(15) ?
C9A H9AA . 0.93 ?
C10A C11A . 1.417(16) ?
C10A C15A . 1.51(2) ?
C11A C12A . 1.360(11) ?
C11A H11A . 0.93 ?
C12A C13A . 1.416(17) ?
C12A H12A . 0.93 ?
C13A C14A . 1.38(3) ?
C13A H13A . 0.93 ?
C14A C15A . 1.43(2) ?
C14A H14A . 0.93 ?
C15A C16A . 1.23(2) ?
C16A C17A . 1.372(18) ?
C16A H16A . 0.93 ?
C17A H17A . 0.93 ?
C18A H18A . 0.96 ?
C18A H18B . 0.96 ?
C18A H18C . 0.96 ?
N1B C2B . 1.31(6) ?
N1B C3B . 1.36(4) ?
N1B C18B . 1.50(5) ?
C1B C5B . 1.385(12) ?
C1B C2B . 1.393(18) ?
C1B H1BA . 0.93 ?
C2B H2BA . 0.93 ?
C3B C4B . 1.350(17) ?
C3B H3BA . 0.93 ?
C4B C5B . 1.393(12) ?
C4B H4BA . 0.93 ?
C5B C6B . 1.456(11) ?
C6B C7B . 1.342(10) ?
C6B H6BA . 0.93 ?
C7B C8B . 1.465(11) ?
C7B H7BA . 0.93 ?
C8B C9B . 1.404(12) ?
C8B C17B . 1.432(12) ?
C9B C10B . 1.397(19) ?
C9B H9BA . 0.93 ?
C10B C11B . 1.385(19) ?
C10B C15B . 1.41(2) ?
C11B C12B . 1.378(15) ?
C11B H11B . 0.93 ?
C12B C13B . 1.424(17) ?
C12B H12B . 0.93 ?
C13B C14B . 1.40(2) ?
C13B H13B . 0.93 ?
C14B C15B . 1.435(15) ?
C14B H14B . 0.93 ?
C15B C16B . 1.52(2) ?
C16B C17B . 1.313(19) ?
C16B H16B . 0.93 ?
C17B H17B . 0.93 ?
C18B H18G . 0.96 ?
C18B H18D . 0.96 ?
C18B H18E . 0.96 ?
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
C18A H18A I1 3_667 0.96 3.05 3.928(17) 152 y
C18A H18B Cg1 3_667 0.96 2.63 3.513(18) 153 y
C18A H18B Cg2 3_667 0.96 2.65 3.517(18) 150 y
C18B H18E Cg1 3_667 0.96 2.62 3.44(2) 143 y
C18B H18E Cg2 3_667 0.96 2.66 3.45(2) 139 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
C5A C1A C2A N1A . . . . 6(2) ?
C3A N1A C2A C1A . . . . -8(3) ?
C18A N1A C2A C1A . . . . -177.7(16) ?
C2A N1A C3A C4A . . . . 4(3) ?
C18A N1A C3A C4A . . . . 174.0(18) ?
N1A C3A C4A C5A . . . . 1(3) ?
C3A C4A C5A C1A . . . . -3.3(14) ?
C3A C4A C5A C6A . . . . 176.4(11) ?
C2A C1A C5A C4A . . . . 0.1(13) ?
C2A C1A C5A C6A . . . . -179.6(10) ?
C4A C5A C6A C7A . . . . -0.4(10) ?
C1A C5A C6A C7A . . . . 179.2(6) ?
C5A C6A C7A C8A . . . . -179.7(6) ?
C6A C7A C8A C9A . . . . -178.5(6) ?
C6A C7A C8A C17A . . . . 2.1(10) ?
C17A C8A C9A C10A . . . . 2.7(14) ?
C7A C8A C9A C10A . . . . -176.7(12) ?
C8A C9A C10A C11A . . . . -177.1(13) ?
C8A C9A C10A C15A . . . . -4(2) ?
C9A C10A C11A C12A . . . . 179.0(13) ?
C15A C10A C11A C12A . . . . 6(3) ?
C10A C11A C12A C13A . . . . -4(2) ?
C11A C12A C13A C14A . . . . 2(4) ?
C12A C13A C14A C15A . . . . -2(5) ?
C13A C14A C15A C16A . . . . -178(3) ?
C13A C14A C15A C10A . . . . 4(4) ?
C11A C10A C15A C16A . . . . 176.1(17) ?
C9A C10A C15A C16A . . . . 3(2) ?
C11A C10A C15A C14A . . . . -6(3) ?
C9A C10A C15A C14A . . . . -178.7(19) ?
C14A C15A C16A C17A . . . . -179(2) ?
C10A C15A C16A C17A . . . . -1(2) ?
C15A C16A C17A C8A . . . . 0(2) ?
C9A C8A C17A C16A . . . . -0.9(13) ?
C7A C8A C17A C16A . . . . 178.5(10) ?
C3B N1B C2B C1B . . . . 12(4) ?
C18B N1B C2B C1B . . . . 178(2) ?
C5B C1B C2B N1B . . . . -8(3) ?
C2B N1B C3B C4B . . . . -9(4) ?
C18B N1B C3B C4B . . . . -176.2(19) ?
N1B C3B C4B C5B . . . . 3(3) ?
C2B C1B C5B C4B . . . . 2.0(16) ?
C2B C1B C5B C6B . . . . -178.1(12) ?
C3B C4B C5B C1B . . . . 0.3(17) ?
C3B C4B C5B C6B . . . . -179.6(13) ?
C1B C5B C6B C7B . . . . 0.7(13) ?
C4B C5B C6B C7B . . . . -179.4(8) ?
C5B C6B C7B C8B . . . . 179.0(7) ?
C6B C7B C8B C9B . . . . 1.5(12) ?
C6B C7B C8B C17B . . . . 179.9(8) ?
C17B C8B C9B C10B . . . . -1.0(18) ?
C7B C8B C9B C10B . . . . 177.5(14) ?
C8B C9B C10B C11B . . . . 175.4(16) ?
C8B C9B C10B C15B . . . . 4(3) ?
C9B C10B C11B C12B . . . . -175.2(17) ?
C15B C10B C11B C12B . . . . -3(3) ?
C10B C11B C12B C13B . . . . 1(3) ?
C11B C12B C13B C14B . . . . -1(4) ?
C12B C13B C14B C15B . . . . 2(4) ?
C11B C10B C15B C14B . . . . 6(3) ?
C9B C10B C15B C14B . . . . 178(2) ?
C11B C10B C15B C16B . . . . -177.2(17) ?
C9B C10B C15B C16B . . . . -5(3) ?
C13B C14B C15B C10B . . . . -5(4) ?
C13B C14B C15B C16B . . . . 178(2) ?
C10B C15B C16B C17B . . . . 4(2) ?
C14B C15B C16B C17B . . . . -178(2) ?
C15B C16B C17B C8B . . . . -1(2) ?
C9B C8B C17B C16B . . . . -0.2(16) ?
C7B C8B C17B C16B . . . . -178.7(12) ?
