#------------------------------------------------------------------------------
#$Date: 2017-07-17 12:27:47 +0300 (Mon, 17 Jul 2017) $
#$Revision: 198755 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/21/2242104.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_2242104
loop_
_publ_author_name
'Chidan Kumar, C. S.'
'Sim, Ai Jia'
'Ng, Weng Zhun'
'Chia, Tze Shyang'
'Loh, Wan-Sin'
'Kwong, Huey Chong'
'Quah, Ching Kheng'
'Naveen, S.'
'Lokanath, N. K.'
'Warad, Ismail'
_publ_section_title
;
 The crystal structure of zwitterionic
 2-{[(4-iminiumyl-3-methyl-1,4-dihydropyridin-1-yl)methyl]carbamoyl}benzoate
 hemihydrate
;
_journal_coeditor_code           SJ5531
_journal_issue                   7
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              927
_journal_page_last               931
_journal_paper_doi               10.1107/S2056989017007836
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C15 H15 N3 O3, 0.5H2 O'
_chemical_formula_moiety         'C15 H15 N3 O3, 0.5(H2 O)'
_chemical_formula_sum            'C15 H16 N3 O3.5'
_chemical_formula_weight         294.31
_chemical_name_systematic
;
2-{[(4-Iminiumyl-3-methyl-1,4-dihydropyridin-1-yl)methyl]carbamoyl}benzoate
hemihydrate
;
_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   mixed
_cell_angle_alpha                90
_cell_angle_beta                 103.729(2)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   21.3157(18)
_cell_length_b                   11.9883(8)
_cell_length_c                   22.8642(15)
_cell_measurement_reflns_used    8600
_cell_measurement_temperature    294
_cell_measurement_theta_max      21.24
_cell_measurement_theta_min      2.35
_cell_volume                     5675.8(7)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
SHELXL2013 (Sheldrick, 2015) and Mercury (Macrae et al.,
2006)
;
_computing_publication_material
;
SHELXL2013 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      294
_diffrn_detector_area_resol_mean 18.4
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII DUO CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            65196
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.81
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.282
_exptl_crystal_size_mid          0.262
_exptl_crystal_size_min          0.131
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.286
_refine_ls_abs_structure_Flack   .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         5430
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0465
_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)+(0.0647P)²+3.8981P]  where P=(FO²+2FC²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1362
_reflns_number_gt                3849
_reflns_number_total             5430
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            sj5531.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2242104
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1A 0.22583(8) 0.40107(12) 0.40032(7) 0.0547(5) Uani d . 1.000 . .
O O2A 0.34333(10) 0.40853(15) 0.33565(7) 0.0715(7) Uani d . 1.000 . .
O O3A 0.38535(9) 0.53318(14) 0.40709(8) 0.0686(7) Uani d . 1.000 . .
N N1A 0.11034(8) 0.25855(14) 0.31440(7) 0.0374(5) Uani d . 1.000 . .
N N2A 0.22652(8) 0.23844(15) 0.35155(8) 0.0410(6) Uani d . 1.000 . .
N N3A -0.06918(9) 0.2157(2) 0.34758(9) 0.0475(7) Uani d . 1.000 . .
C C1A 0.07352(10) 0.34764(17) 0.31936(9) 0.0411(7) Uani d . 1.000 . .
C C2A 0.01405(10) 0.33503(17) 0.32906(9) 0.0409(7) Uani d . 1.000 . .
C C3A -0.01122(10) 0.22851(17) 0.33576(8) 0.0379(6) Uani d . 1.000 . .
C C4A 0.02754(10) 0.13531(17) 0.32905(9) 0.0414(7) Uani d . 1.000 . .
C C5A 0.08670(10) 0.15470(17) 0.31853(9) 0.0422(7) Uani d . 1.000 . .
C C6A 0.00423(13) 0.01857(19) 0.33375(14) 0.0650(10) Uani d . 1.000 . .
C C7A 0.17511(10) 0.27198(19) 0.30229(9) 0.0433(7) Uani d . 1.000 . .
C C8A 0.25260(10) 0.31309(17) 0.39486(9) 0.0395(7) Uani d . 1.000 . .
C C9A 0.31568(10) 0.28213(16) 0.43608(9) 0.0384(6) Uani d . 1.000 . .
C C10A 0.32083(12) 0.19564(18) 0.47694(10) 0.0488(8) Uani d . 1.000 . .
C C11A 0.37896(13) 0.1736(2) 0.51714(10) 0.0577(9) Uani d . 1.000 . .
C C12A 0.43176(13) 0.2375(2) 0.51666(10) 0.0598(9) Uani d . 1.000 . .
C C13A 0.42725(11) 0.3252(2) 0.47687(10) 0.0521(8) Uani d . 1.000 . .
C C14A 0.36955(10) 0.34807(18) 0.43589(9) 0.0414(7) Uani d . 1.000 . .
C C15A 0.36504(11) 0.43856(19) 0.38932(11) 0.0494(8) Uani d . 1.000 . .
O O1B 0.33946(9) 0.04329(13) 0.23061(7) 0.0606(6) Uani d . 1.000 . .
O O2B 0.29329(7) 0.02903(12) 0.34775(7) 0.0534(6) Uani d . 1.000 . .
O O3B 0.35853(8) -0.10987(13) 0.38676(8) 0.0601(6) Uani d . 1.000 . .
N N1B 0.29345(8) 0.24185(14) 0.13343(8) 0.0420(6) Uani d . 1.000 . .
N N2B 0.32218(9) 0.22607(16) 0.24284(8) 0.0446(6) Uani d . 1.000 . .
N N3B 0.35284(10) 0.27772(19) -0.02411(9) 0.0498(7) Uani d . 1.000 . .
C C1B 0.29850(10) 0.15205(18) 0.09987(10) 0.0450(7) Uani d . 1.000 . .
C C2B 0.31782(10) 0.16157(17) 0.04763(10) 0.0443(7) Uani d . 1.000 . .
C C3B 0.33333(9) 0.26616(17) 0.02691(9) 0.0391(6) Uani d . 1.000 . .
C C4B 0.32668(10) 0.36049(16) 0.06271(9) 0.0401(7) Uani d . 1.000 . .
C C5B 0.30681(10) 0.34382(17) 0.11433(9) 0.0424(7) Uani d . 1.000 . .
C C6B 0.33867(14) 0.47561(19) 0.04276(11) 0.0590(9) Uani d . 1.000 . .
C C7B 0.27054(11) 0.2309(2) 0.18961(10) 0.0491(8) Uani d . 1.000 . .
C C8B 0.35212(10) 0.12839(17) 0.26047(9) 0.0410(7) Uani d . 1.000 . .
C C9B 0.40518(10) 0.13125(17) 0.31648(9) 0.0399(6) Uani d . 1.000 . .
C C10B 0.45840(12) 0.1987(2) 0.31831(12) 0.0596(9) Uani d . 1.000 . .
C C11B 0.51180(13) 0.1928(3) 0.36621(14) 0.0736(11) Uani d . 1.000 . .
C C12B 0.51240(12) 0.1204(2) 0.41257(13) 0.0659(10) Uani d . 1.000 . .
C C13B 0.45962(11) 0.0541(2) 0.41153(10) 0.0515(8) Uani d . 1.000 . .
C C14B 0.40539(9) 0.05834(16) 0.36407(9) 0.0371(6) Uani d . 1.000 . .
C C15B 0.34765(10) -0.01351(16) 0.36602(9) 0.0386(7) Uani d . 1.000 . .
O O1W 0.18224(9) 0.0223(2) 0.26300(9) 0.0921(9) Uani d . 1.000 . .
H H2N2 0.2484(10) 0.1778(19) 0.3480(9) 0.036(6) Uiso d . 1.000 . .
H H2N3 -0.0890(14) 0.279(2) 0.3580(12) 0.074(9) Uiso d . 1.000 . .
H H1N3 -0.0822(13) 0.148(2) 0.3573(12) 0.071(8) Uiso d . 1.000 . .
H H1AA 0.08940 0.41900 0.31600 0.0490 Uiso c RU 1.000 . .
H H2AA -0.01080 0.39790 0.33140 0.0490 Uiso c RU 1.000 . .
H H5AA 0.11220 0.09380 0.31390 0.0510 Uiso c RU 1.000 . .
H H6AA -0.03720 0.00910 0.30630 0.0980 Uiso c RU 1.000 . .
H H6AB 0.00040 0.00490 0.37410 0.0980 Uiso c RU 1.000 . .
H H6AC 0.03450 -0.03310 0.32380 0.0980 Uiso c RU 1.000 . .
H H7AA 0.17720 0.22820 0.26710 0.0520 Uiso c RU 1.000 . .
H H10A 0.28490 0.15200 0.47740 0.0590 Uiso c RU 1.000 . .
H H7AB 0.18120 0.34960 0.29310 0.0520 Uiso c RU 1.000 . .
H H11A 0.38210 0.11520 0.54450 0.0690 Uiso c RU 1.000 . .
H H12A 0.47100 0.22190 0.54330 0.0720 Uiso c RU 1.000 . .
H H13A 0.46330 0.36940 0.47750 0.0630 Uiso c RU 1.000 . .
H H10B 0.45820 0.24840 0.28700 0.0720 Uiso c RU 1.000 . .
H H11B 0.54740 0.23820 0.36690 0.0880 Uiso c RU 1.000 . .
H H1N2 0.3306(14) 0.285(3) 0.2678(14) 0.086(10) Uiso d . 1.000 . .
H H12B 0.54850 0.11610 0.44470 0.0790 Uiso c RU 1.000 . .
H H4N3 0.3539(12) 0.218(2) -0.0473(12) 0.061(7) Uiso d . 1.000 . .
H H13B 0.46030 0.00530 0.44330 0.0620 Uiso c RU 1.000 . .
H H3N3 0.3629(13) 0.348(3) -0.0382(12) 0.077(9) Uiso d . 1.000 . .
H H1BA 0.28860 0.08200 0.11260 0.0540 Uiso c RU 1.000 . .
H H2BA 0.32090 0.09800 0.02520 0.0530 Uiso c RU 1.000 . .
H H5BA 0.30220 0.40550 0.13760 0.0510 Uiso c RU 1.000 . .
H H6BA 0.31080 0.48980 0.00390 0.0890 Uiso c RU 1.000 . .
H H6BB 0.38290 0.48200 0.04030 0.0890 Uiso c RU 1.000 . .
H H6BC 0.33010 0.52890 0.07120 0.0890 Uiso c RU 1.000 . .
H H7BA 0.24300 0.29390 0.19280 0.0590 Uiso c RU 1.000 . .
H H7BB 0.24470 0.16370 0.18730 0.0590 Uiso c RU 1.000 . .
H H1W1 0.22220 0.01410 0.28200 0.1380 Uiso d RU 1.000 . .
H H2W1 0.17600 -0.03640 0.24040 0.1380 Uiso d RU 1.000 . .
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_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
H1W1 O1W H2W1 . . . 102.00 no
C1A N1A C5A . . . 119.30(18) yes
C5A N1A C7A . . . 119.47(17) yes
C1A N1A C7A . . . 121.19(17) yes
C7A N2A C8A . . . 119.71(18) yes
C7A N2A H2N2 . . . 119.0(13) no
C8A N2A H2N2 . . . 118.7(14) no
C3A N3A H2N3 . . . 117.3(18) no
H2N3 N3A H1N3 . . . 119(2) no
C3A N3A H1N3 . . . 120.5(18) no
C8B N2B H1N2 . . . 119(2) no
C7B N2B H1N2 . . . 120(2) no
C3B N3B H3N3 . . . 122.2(18) no
C3B N3B H4N3 . . . 119.5(17) no
H4N3 N3B H3N3 . . . 118(2) no
N1A C1A C2A . . . 121.03(19) yes
C1A C2A C3A . . . 121.3(2) no
C2A C3A C4A . . . 117.04(19) no
N3A C3A C2A . . . 121.5(2) yes
N3A C3A C4A . . . 121.5(2) yes
C3A C4A C6A . . . 121.1(2) no
C3A C4A C5A . . . 118.23(19) no
C5A C4A C6A . . . 120.7(2) no
N1A C5A C4A . . . 123.08(19) yes
N1A C7A N2A . . . 113.36(16) yes
O1A C8A N2A . . . 121.8(2) yes
N2A C8A C9A . . . 116.71(18) yes
O1A C8A C9A . . . 121.54(18) yes
C8A C9A C14A . . . 118.39(18) no
C10A C9A C14A . . . 119.6(2) no
C8A C9A C10A . . . 121.9(2) no
C9A C10A C11A . . . 120.5(2) no
C10A C11A C12A . . . 119.9(2) no
C11A C12A C13A . . . 120.4(2) no
C12A C13A C14A . . . 120.6(2) no
C9A C14A C15A . . . 119.71(19) no
C13A C14A C15A . . . 121.2(2) no
C9A C14A C13A . . . 119.0(2) no
O3A C15A C14A . . . 117.7(2) yes
O2A C15A O3A . . . 126.7(2) yes
O2A C15A C14A . . . 115.5(2) yes
C2A C1A H1AA . . . 119.00 no
N1A C1A H1AA . . . 119.00 no
C3A C2A H2AA . . . 119.00 no
C1A C2A H2AA . . . 119.00 no
N1A C5A H5AA . . . 118.00 no
C4A C5A H5AA . . . 119.00 no
C4A C6A H6AC . . . 109.00 no
H6AA C6A H6AB . . . 109.00 no
C4A C6A H6AB . . . 110.00 no
C4A C6A H6AA . . . 109.00 no
H6AA C6A H6AC . . . 110.00 no
H6AB C6A H6AC . . . 109.00 no
H7AA C7A H7AB . . . 108.00 no
N2A C7A H7AB . . . 109.00 no
N2A C7A H7AA . . . 109.00 no
N1A C7A H7AA . . . 109.00 no
N1A C7A H7AB . . . 109.00 no
C11A C10A H10A . . . 120.00 no
C9A C10A H10A . . . 120.00 no
C10A C11A H11A . . . 120.00 no
C12A C11A H11A . . . 120.00 no
C13A C12A H12A . . . 120.00 no
C11A C12A H12A . . . 120.00 no
C14A C13A H13A . . . 120.00 no
C12A C13A H13A . . . 120.00 no
C1B N1B C5B . . . 119.32(18) yes
C1B N1B C7B . . . 120.78(18) yes
C5B N1B C7B . . . 119.84(17) yes
C7B N2B C8B . . . 120.11(19) yes
N1B C1B C2B . . . 121.2(2) yes
C1B C2B C3B . . . 121.04(19) no
N3B C3B C2B . . . 122.2(2) yes
N3B C3B C4B . . . 120.95(19) yes
C2B C3B C4B . . . 116.82(18) no
C3B C4B C5B . . . 118.46(18) no
C3B C4B C6B . . . 120.72(19) no
C5B C4B C6B . . . 120.77(19) no
N1B C5B C4B . . . 123.12(19) yes
N1B C7B N2B . . . 113.19(19) yes
O1B C8B C9B . . . 121.33(19) yes
N2B C8B C9B . . . 116.39(18) yes
O1B C8B N2B . . . 122.1(2) yes
C10B C9B C14B . . . 119.4(2) no
C8B C9B C10B . . . 119.14(19) no
C8B C9B C14B . . . 121.05(19) no
C9B C10B C11B . . . 120.6(2) no
C10B C11B C12B . . . 120.1(3) no
C11B C12B C13B . . . 119.8(3) no
C12B C13B C14B . . . 121.3(2) no
C9B C14B C13B . . . 118.78(19) no
C9B C14B C15B . . . 121.88(18) no
C13B C14B C15B . . . 119.32(18) no
O2B C15B C14B . . . 117.17(17) yes
O2B C15B O3B . . . 125.5(2) yes
O3B C15B C14B . . . 117.32(19) yes
C2B C1B H1BA . . . 119.00 no
N1B C1B H1BA . . . 119.00 no
C1B C2B H2BA . . . 119.00 no
C3B C2B H2BA . . . 119.00 no
C4B C5B H5BA . . . 118.00 no
N1B C5B H5BA . . . 118.00 no
C4B C6B H6BA . . . 109.00 no
C4B C6B H6BC . . . 110.00 no
H6BA C6B H6BB . . . 109.00 no
C4B C6B H6BB . . . 109.00 no
H6BB C6B H6BC . . . 110.00 no
H6BA C6B H6BC . . . 110.00 no
N1B C7B H7BB . . . 109.00 no
N2B C7B H7BA . . . 109.00 no
N1B C7B H7BA . . . 109.00 no
H7BA C7B H7BB . . . 108.00 no
N2B C7B H7BB . . . 109.00 no
C9B C10B H10B . . . 120.00 no
C11B C10B H10B . . . 120.00 no
C12B C11B H11B . . . 120.00 no
C10B C11B H11B . . . 120.00 no
C11B C12B H12B . . . 120.00 no
C13B C12B H12B . . . 120.00 no
C12B C13B H13B . . . 119.00 no
C14B C13B H13B . . . 119.00 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1A C8A . . 1.220(3) yes
O2A C15A . . 1.257(3) yes
O3A C15A . . 1.247(3) yes
O1W H1W1 . . 0.8700 no
O1W H2W1 . . 0.8600 no
N1A C1A . . 1.346(3) yes
N1A C7A . . 1.480(3) yes
N1A C5A . . 1.355(3) yes
N2A C8A . . 1.353(3) yes
N2A C7A . . 1.430(3) yes
N3A C3A . . 1.335(3) yes
N2A H2N2 . . 0.88(2) no
N3A H1N3 . . 0.90(2) no
N3A H2N3 . . 0.93(3) no
O1B C8B . . 1.222(3) yes
O2B C15B . . 1.244(3) yes
O3B C15B . . 1.249(3) yes
N1B C7B . . 1.484(3) yes
N1B C1B . . 1.341(3) yes
N1B C5B . . 1.351(3) yes
N2B C7B . . 1.435(3) yes
N2B C8B . . 1.349(3) yes
N3B C3B . . 1.335(3) yes
N2B H1N2 . . 0.90(3) no
N3B H3N3 . . 0.95(3) no
N3B H4N3 . . 0.89(2) no
C1A C2A . . 1.346(3) no
C2A C3A . . 1.408(3) no
C3A C4A . . 1.419(3) no
C4A C6A . . 1.498(3) no
C4A C5A . . 1.359(3) no
C8A C9A . . 1.494(3) no
C9A C10A . . 1.383(3) no
C9A C14A . . 1.395(3) no
C10A C11A . . 1.382(4) no
C11A C12A . . 1.364(4) no
C12A C13A . . 1.379(3) no
C13A C14A . . 1.385(3) no
C14A C15A . . 1.507(3) no
C1A H1AA . . 0.9300 no
C2A H2AA . . 0.9300 no
C5A H5AA . . 0.9300 no
C6A H6AB . . 0.9600 no
C6A H6AA . . 0.9600 no
C6A H6AC . . 0.9600 no
C7A H7AB . . 0.9700 no
C7A H7AA . . 0.9700 no
C10A H10A . . 0.9300 no
C11A H11A . . 0.9300 no
C12A H12A . . 0.9300 no
C13A H13A . . 0.9300 no
C1B C2B . . 1.358(3) no
C2B C3B . . 1.407(3) no
C3B C4B . . 1.423(3) no
C4B C6B . . 1.494(3) no
C4B C5B . . 1.360(3) no
C8B C9B . . 1.494(3) no
C9B C10B . . 1.386(3) no
C9B C14B . . 1.395(3) no
C10B C11B . . 1.381(4) no
C11B C12B . . 1.368(4) no
C12B C13B . . 1.373(4) no
C13B C14B . . 1.386(3) no
C14B C15B . . 1.512(3) no
C1B H1BA . . 0.9300 no
C2B H2BA . . 0.9300 no
C5B H5BA . . 0.9300 no
C6B H6BB . . 0.9600 no
C6B H6BA . . 0.9600 no
C6B H6BC . . 0.9600 no
C7B H7BB . . 0.9700 no
C7B H7BA . . 0.9700 no
C10B H10B . . 0.9300 no
C11B H11B . . 0.9300 no
C12B H12B . . 0.9300 no
C13B H13B . . 0.9300 no
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
N2A H2N2 O2B . 0.88(2) 2.03(2) 2.897(2) 173(2) yes
N3A H2N3 O3B 5_455 0.93(3) 1.95(3) 2.864(3) 168(2) yes
N3A H1N3 O3A 5_445 0.90(2) 2.01(3) 2.864(3) 157(2) yes
N2B H1N2 O2A . 0.90(3) 2.12(3) 3.006(3) 171(3) yes
N3B H4N3 O3B 4_554 0.89(2) 2.01(3) 2.887(3) 167(2) yes
N3B H3N3 O3A 4_564 0.95(3) 2.03(3) 2.935(3) 161(3) yes
O1W H1W1 O2B . 0.8700 1.8700 2.681(3) 155 yes
O1W H2W1 O2A 6_545 0.8600 1.8100 2.581(3) 147 yes
C1A H1AA O1B 6_555 0.9300 2.5300 3.355(3) 147 yes
C5A H5AA O1W . 0.9300 2.2700 3.083(3) 146 yes
C7A H7AA O1W . 0.9700 2.4700 3.139(3) 126 yes
C7A H7AB O1B 6_555 0.9700 2.4000 3.336(3) 162 yes
C1B H1BA O1A 6_545 0.9300 2.2000 3.053(3) 152 yes
C2A H2AA <i>Cg</i>1 5_455 0.93 2.95 3.831(2) 158 y
C11B H11B <i>Cg</i>2 2_655 0.93 2.94 3.721(3) 142 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 N1A C1A C2A . . . . 0.8(3) no
C7A N1A C1A C2A . . . . 178.52(18) no
C1A N1A C5A C4A . . . . -1.7(3) no
C7A N1A C5A C4A . . . . -179.45(18) no
C1A N1A C7A N2A . . . . 112.8(2) no
C5A N1A C7A N2A . . . . -69.5(2) no
C8A N2A C7A N1A . . . . -88.4(2) no
C7A N2A C8A O1A . . . . 15.1(3) no
C7A N2A C8A C9A . . . . -165.31(18) no
C7B N1B C5B C4B . . . . -178.6(2) no
C1B N1B C7B N2B . . . . 97.4(2) no
C5B N1B C7B N2B . . . . -85.4(2) no
C5B N1B C1B C2B . . . . 1.1(3) no
C7B N1B C1B C2B . . . . 178.3(2) no
C1B N1B C5B C4B . . . . -1.4(3) no
C8B N2B C7B N1B . . . . -83.4(2) no
C7B N2B C8B O1B . . . . 4.4(3) no
C7B N2B C8B C9B . . . . -179.84(19) no
N1A C1A C2A C3A . . . . 1.5(3) no
C1A C2A C3A N3A . . . . 177.5(2) no
C1A C2A C3A C4A . . . . -2.8(3) no
N3A C3A C4A C5A . . . . -178.40(19) no
C2A C3A C4A C6A . . . . -178.4(2) no
C2A C3A C4A C5A . . . . 2.0(3) no
N3A C3A C4A C6A . . . . 1.3(3) no
C6A C4A C5A N1A . . . . -179.4(2) no
C3A C4A C5A N1A . . . . 0.3(3) no
O1A C8A C9A C10A . . . . 111.7(2) no
N2A C8A C9A C14A . . . . 116.8(2) no
O1A C8A C9A C14A . . . . -63.6(3) no
N2A C8A C9A C10A . . . . -67.9(3) no
C14A C9A C10A C11A . . . . -0.5(3) no
C8A C9A C14A C13A . . . . 175.42(19) no
C8A C9A C14A C15A . . . . -7.8(3) no
C10A C9A C14A C13A . . . . 0.0(3) no
C10A C9A C14A C15A . . . . 176.8(2) no
C8A C9A C10A C11A . . . . -175.8(2) no
C9A C10A C11A C12A . . . . 0.0(4) no
C10A C11A C12A C13A . . . . 1.0(4) no
C11A C12A C13A C14A . . . . -1.6(4) no
C12A C13A C14A C15A . . . . -175.7(2) no
C12A C13A C14A C9A . . . . 1.0(3) no
C9A C14A C15A O2A . . . . -51.8(3) no
C13A C14A C15A O3A . . . . -52.1(3) no
C9A C14A C15A O3A . . . . 131.2(2) no
C13A C14A C15A O2A . . . . 125.0(2) no
N1B C1B C2B C3B . . . . 0.1(3) no
C1B C2B C3B N3B . . . . 179.6(2) no
C1B C2B C3B C4B . . . . -1.0(3) no
N3B C3B C4B C5B . . . . -179.8(2) no
N3B C3B C4B C6B . . . . 2.6(3) no
C2B C3B C4B C5B . . . . 0.8(3) no
C2B C3B C4B C6B . . . . -176.8(2) no
C3B C4B C5B N1B . . . . 0.4(3) no
C6B C4B C5B N1B . . . . 178.0(2) no
O1B C8B C9B C10B . . . . 115.5(3) no
O1B C8B C9B C14B . . . . -57.2(3) no
N2B C8B C9B C10B . . . . -60.3(3) no
N2B C8B C9B C14B . . . . 127.0(2) no
C8B C9B C10B C11B . . . . -171.8(2) no
C14B C9B C10B C11B . . . . 1.1(4) no
C8B C9B C14B C13B . . . . 171.6(2) no
C8B C9B C14B C15B . . . . -10.1(3) no
C10B C9B C14B C13B . . . . -1.2(3) no
C10B C9B C14B C15B . . . . 177.2(2) no
C9B C10B C11B C12B . . . . -0.4(4) no
C10B C11B C12B C13B . . . . -0.4(4) no
C11B C12B C13B C14B . . . . 0.4(4) no
C12B C13B C14B C9B . . . . 0.4(3) no
C12B C13B C14B C15B . . . . -178.0(2) no
C9B C14B C15B O2B . . . . -38.6(3) no
C9B C14B C15B O3B . . . . 142.6(2) no
C13B C14B C15B O2B . . . . 139.7(2) no
C13B C14B C15B O3B . . . . -39.1(3) no
