#------------------------------------------------------------------------------
#$Date: 2017-10-13 09:09:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/83/2208387.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_2208387
loop_
_publ_author_name
'Light, Mark E.'
'Gale, Philip A.'
'Navakhun, Korakot'
_publ_section_title
;
 N,N'-Bis(3-nitrophenyl)isophthalamide tetrabutylammonium
 chloride
;
_journal_coeditor_code           NC2003
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1097
_journal_page_last               o1098
_journal_paper_doi               10.1107/S1600536806005447
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C16 H36 N +, Cl -, C20 H14 N4 O6'
_chemical_formula_moiety         'C16 H36 N +, Cl -, C20 H14 N4 O6'
_chemical_formula_sum            'C36 H50 Cl N5 O6'
_chemical_formula_weight         684.26
_chemical_name_systematic
;
N,N'-Bis(3-nitrophenyl)isophthalamide tetrabutylammonium chloride
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 96.7530(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6508(2)
_cell_length_b                   26.0390(4)
_cell_length_c                   12.0569(2)
_cell_measurement_reflns_used    24972
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     3632.39(10)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) and COLLECT'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics    'CAMERON (Watkin et al.,  1993)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker--Nonius CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker Nonius FR591 Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0781
_diffrn_reflns_av_sigmaI/netI    0.0635
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20923
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.93
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.156
_exptl_absorpt_correction_T_max  0.9846
_exptl_absorpt_correction_T_min  0.9022
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.309
_refine_ls_extinction_coef       0.0057(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         8136
_refine_ls_number_restraints     288
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0795P)²+1.9526P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1493
_reflns_number_gt                6851
_reflns_number_total             8136
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            nc2003.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2208387
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Cl Cl1 0.84106(3) 0.239970(16) 0.68422(3) 0.02238(13) Uani d . 1
C C1 0.66025(16) 0.45752(7) 0.71558(14) 0.0243(4) Uani d U 1
C C2 0.77063(17) 0.46541(7) 0.68776(15) 0.0281(4) Uani d U 1
H H2 0.7949 0.4982 0.6649 0.034 Uiso calc R 1
C C3 0.84463(17) 0.42344(8) 0.69460(16) 0.0291(4) Uani d U 1
H H3 0.9217 0.4276 0.6778 0.035 Uiso calc R 1
C C4 0.80711(15) 0.37543(7) 0.72582(14) 0.0240(4) Uani d U 1
H H4 0.8584 0.3470 0.7289 0.029 Uiso calc R 1
C C5 0.69425(14) 0.36863(6) 0.75282(13) 0.0196(3) Uani d U 1
C C6 0.61969(15) 0.41058(7) 0.74947(14) 0.0220(3) Uani d U 1
H H6 0.5437 0.4072 0.7697 0.026 Uiso calc R 1
C C7 0.57944(14) 0.30687(7) 0.84893(14) 0.0212(3) Uani d U 1
C C8 0.57061(14) 0.25100(6) 0.87738(14) 0.0189(3) Uani d U 1
C C9 0.60390(13) 0.21178(6) 0.80876(13) 0.0188(3) Uani d U 1
H H9 0.6298 0.2199 0.7390 0.023 Uiso calc R 1
C C10 0.59913(13) 0.16064(6) 0.84253(14) 0.0192(3) Uani d U 1
C C11 0.56073(14) 0.14881(7) 0.94520(14) 0.0217(3) Uani d U 1
H H11 0.5588 0.1141 0.9691 0.026 Uiso calc R 1
C C12 0.52536(14) 0.18790(7) 1.01235(14) 0.0222(3) Uani d U 1
H H12 0.4987 0.1798 1.0817 0.027 Uiso calc R 1
C C13 0.52900(14) 0.23845(7) 0.97825(14) 0.0212(3) Uani d U 1
H H13 0.5031 0.2649 1.0236 0.025 Uiso calc R 1
C C14 0.63103(15) 0.11653(7) 0.77184(14) 0.0217(3) Uani d U 1
C C15 0.75027(15) 0.09243(6) 0.62296(14) 0.0211(3) Uani d U 1
C C16 0.85457(15) 0.10464(7) 0.58215(15) 0.0240(4) Uani d U 1
H H16 0.8934 0.1357 0.6045 0.029 Uiso calc R 1
C C17 0.90159(17) 0.07147(7) 0.50890(16) 0.0297(4) Uani d U 1
H H17 0.9725 0.0800 0.4818 0.036 Uiso calc R 1
C C18 0.84591(19) 0.02603(7) 0.47510(16) 0.0313(4) Uani d U 1
H H18 0.8779 0.0031 0.4258 0.038 Uiso calc R 1
C C19 0.74235(18) 0.01530(7) 0.51560(15) 0.0281(4) Uani d U 1
C C20 0.69181(16) 0.04725(7) 0.58902(15) 0.0245(4) Uani d U 1
H H20 0.6204 0.0386 0.6149 0.029 Uiso calc R 1
N N1 0.57972(15) 0.50147(6) 0.70908(14) 0.0312(4) Uani d U 1
N N2 0.66191(12) 0.31854(5) 0.78099(12) 0.0202(3) Uani d U 1
H H2A 0.6976 0.2927 0.7526 0.024 Uiso calc R 1
N N3 0.70663(12) 0.12787(5) 0.69629(12) 0.0208(3) Uani d U 1
H H3A 0.7300 0.1599 0.6932 0.025 Uiso calc R 1
N N4 0.68118(18) -0.03238(6) 0.47957(15) 0.0387(4) Uani d U 1
O O1 0.60268(15) 0.53933(6) 0.65573(15) 0.0474(4) Uani d U 1
O O2 0.49396(14) 0.49842(6) 0.75905(15) 0.0458(4) Uani d U 1
O O3 0.51966(12) 0.33909(5) 0.88865(12) 0.0320(3) Uani d U 1
O O4 0.59087(13) 0.07377(5) 0.78344(12) 0.0328(3) Uani d U 1
O O5 0.7175(2) -0.05704(7) 0.40400(17) 0.0684(6) Uani d U 1
O O6 0.59797(16) -0.04552(6) 0.52535(15) 0.0501(4) Uani d U 1
C C21 0.22245(14) 0.21926(6) 0.88104(13) 0.0190(3) Uani d U 1
H H21A 0.2108 0.2205 0.9610 0.023 Uiso calc R 1
H H21B 0.3066 0.2217 0.8766 0.023 Uiso calc R 1
C C22 0.16391(15) 0.26590(6) 0.82291(14) 0.0221(3) Uani d U 1
H H22A 0.0791 0.2631 0.8226 0.027 Uiso calc R 1
H H22B 0.1810 0.2671 0.7444 0.027 Uiso calc R 1
C C23 0.20702(16) 0.31501(7) 0.88303(15) 0.0252(4) Uani d U 1
H H23A 0.1891 0.3137 0.9612 0.030 Uiso calc R 1
H H23B 0.2920 0.3172 0.8845 0.030 Uiso calc R 1
C C24 0.15184(17) 0.36281(7) 0.82650(16) 0.0289(4) Uani d U 1
H H24A 0.1696 0.3643 0.7491 0.043 Uiso calc R 1
H H24B 0.1826 0.3935 0.8668 0.043 Uiso calc R 1
H H24C 0.0679 0.3614 0.8273 0.043 Uiso calc R 1
C C25 0.18847(14) 0.16516(7) 0.70861(13) 0.0192(3) Uani d U 1
H H25A 0.1375 0.1920 0.6714 0.023 Uiso calc R 1
H H25B 0.1589 0.1315 0.6798 0.023 Uiso calc R 1
C C26 0.31027(14) 0.17269(7) 0.67593(14) 0.0219(3) Uani d U 1
H H26A 0.3472 0.2025 0.7168 0.026 Uiso calc R 1
H H26B 0.3576 0.1419 0.6972 0.026 Uiso calc R 1
C C27 0.30582(16) 0.18169(8) 0.55045(14) 0.0263(4) Uani d U 1
H H27A 0.2627 0.1532 0.5101 0.032 Uiso calc R 1
H H27B 0.2634 0.2140 0.5306 0.032 Uiso calc R 1
C C28 0.42588(17) 0.18511(9) 0.51296(16) 0.0343(5) Uani d U 1
H H28A 0.4707 0.2117 0.5564 0.051 Uiso calc R 1
H H28B 0.4191 0.1939 0.4334 0.051 Uiso calc R 1
H H28C 0.4651 0.1519 0.5249 0.051 Uiso calc R 1
C C29 0.25648(14) 0.12629(7) 0.89477(14) 0.0205(3) Uani d U 1
H H29A 0.3365 0.1314 0.8769 0.025 Uiso calc R 1
H H29B 0.2571 0.1317 0.9761 0.025 Uiso calc R 1
C C30 0.22193(16) 0.07086(7) 0.86828(16) 0.0262(4) Uani d U 1
H H30A 0.1911 0.0679 0.7884 0.031 Uiso calc R 1
H H30B 0.1601 0.0605 0.9135 0.031 Uiso calc R 1
C C31 0.32561(17) 0.03500(8) 0.89341(17) 0.0316(4) Uani d U 1
H H31A 0.3840 0.0434 0.8429 0.038 Uiso calc R 1
H H31B 0.3612 0.0408 0.9711 0.038 Uiso calc R 1
C C32 0.2923(2) -0.02112(9) 0.8791(2) 0.0516(6) Uani d U 1
H H32A 0.2386 -0.0303 0.9327 0.077 Uiso calc R 1
H H32B 0.3618 -0.0425 0.8923 0.077 Uiso calc R 1
H H32C 0.2549 -0.0269 0.8030 0.077 Uiso calc R 1
C C33 0.05375(13) 0.15878(7) 0.84952(13) 0.0186(3) Uani d U 1
H H33A 0.0296 0.1248 0.8179 0.022 Uiso calc R 1
H H33B 0.0067 0.1852 0.8059 0.022 Uiso calc R 1
C C34 0.02629(15) 0.16085(8) 0.97008(15) 0.0266(4) Uani d U 1
H H34A 0.0601 0.1923 1.0066 0.032 Uiso calc R 1
H H34B 0.0610 0.1308 1.0117 0.032 Uiso calc R 1
C C35 -0.10470(15) 0.16081(8) 0.97318(15) 0.0275(4) Uani d U 1
H H35A -0.1392 0.1900 0.9283 0.033 Uiso calc R 1
H H35B -0.1376 0.1287 0.9388 0.033 Uiso calc R 1
C C36 -0.13702(17) 0.16509(10) 1.09185(17) 0.0383(5) Uani d U 1
H H36A -0.1110 0.1343 1.1342 0.058 Uiso calc R 1
H H36B -0.2211 0.1683 1.0893 0.058 Uiso calc R 1
H H36C -0.0998 0.1954 1.1282 0.058 Uiso calc R 1
N N5 0.17984(11) 0.16721(5) 0.83367(11) 0.0175(3) Uani d U 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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
C2 C1 C6 124.10(17) n
C2 C1 N1 118.40(16) n
C6 C1 N1 117.50(16) n
C1 C2 C3 117.22(17) n
C1 C2 H2 121.4 n
C3 C2 H2 121.4 n
C2 C3 C4 120.73(17) n
C2 C3 H3 119.6 n
C4 C3 H3 119.6 n
C3 C4 C5 120.62(17) n
C3 C4 H4 119.7 n
C5 C4 H4 119.7 n
C6 C5 C4 119.52(16) n
C6 C5 N2 123.28(15) n
C4 C5 N2 117.19(15) n
C1 C6 C5 117.76(16) n
C1 C6 H6 121.1 n
C5 C6 H6 121.1 n
O3 C7 N2 123.66(16) n
O3 C7 C8 121.18(15) n
N2 C7 C8 115.08(14) n
C9 C8 C13 119.49(16) n
C9 C8 C7 122.80(15) n
C13 C8 C7 117.70(15) n
C10 C9 C8 120.08(15) n
C10 C9 H9 120.0 n
C8 C9 H9 120.0 n
C9 C10 C11 119.75(15) n
C9 C10 C14 122.87(15) n
C11 C10 C14 117.37(15) n
C12 C11 C10 120.04(16) n
C12 C11 H11 120.0 n
C10 C11 H11 120.0 n
C13 C12 C11 120.13(15) n
C13 C12 H12 119.9 n
C11 C12 H12 119.9 n
C12 C13 C8 120.46(16) n
C12 C13 H13 119.8 n
C8 C13 H13 119.8 n
O4 C14 N3 123.81(16) n
O4 C14 C10 120.52(15) n
N3 C14 C10 115.67(15) n
C20 C15 C16 120.12(16) n
C20 C15 N3 122.31(15) n
C16 C15 N3 117.55(15) n
C17 C16 C15 120.29(17) n
C17 C16 H16 119.9 n
C15 C16 H16 119.9 n
C18 C17 C16 120.66(17) n
C18 C17 H17 119.7 n
C16 C17 H17 119.7 n
C19 C18 C17 117.77(17) n
C19 C18 H18 121.1 n
C17 C18 H18 121.1 n
C18 C19 C20 123.70(18) n
C18 C19 N4 118.60(17) n
C20 C19 N4 117.69(17) n
C19 C20 C15 117.44(17) n
C19 C20 H20 121.3 n
C15 C20 H20 121.3 n
O1 N1 O2 123.41(17) n
O1 N1 C1 118.40(17) n
O2 N1 C1 118.18(16) n
C7 N2 C5 125.17(14) n
C7 N2 H2A 117.4 n
C5 N2 H2A 117.4 n
C14 N3 C15 125.54(14) n
C14 N3 H3A 117.2 n
C15 N3 H3A 117.2 n
O6 N4 O5 123.38(19) n
O6 N4 C19 119.10(16) n
O5 N4 C19 117.52(19) n
C22 C21 N5 115.24(13) n
C22 C21 H21A 108.5 n
N5 C21 H21A 108.5 n
C22 C21 H21B 108.5 n
N5 C21 H21B 108.5 n
H21A C21 H21B 107.5 n
C21 C22 C23 110.19(14) n
C21 C22 H22A 109.6 n
C23 C22 H22A 109.6 n
C21 C22 H22B 109.6 n
C23 C22 H22B 109.6 n
H22A C22 H22B 108.1 n
C24 C23 C22 111.96(15) n
C24 C23 H23A 109.2 n
C22 C23 H23A 109.2 n
C24 C23 H23B 109.2 n
C22 C23 H23B 109.2 n
H23A C23 H23B 107.9 n
C23 C24 H24A 109.5 n
C23 C24 H24B 109.5 n
H24A C24 H24B 109.5 n
C23 C24 H24C 109.5 n
H24A C24 H24C 109.5 n
H24B C24 H24C 109.5 n
N5 C25 C26 114.93(13) n
N5 C25 H25A 108.5 n
C26 C25 H25A 108.5 n
N5 C25 H25B 108.5 n
C26 C25 H25B 108.5 n
H25A C25 H25B 107.5 n
C27 C26 C25 110.53(14) n
C27 C26 H26A 109.5 n
C25 C26 H26A 109.5 n
C27 C26 H26B 109.5 n
C25 C26 H26B 109.5 n
H26A C26 H26B 108.1 n
C28 C27 C26 112.22(15) n
C28 C27 H27A 109.2 n
C26 C27 H27A 109.2 n
C28 C27 H27B 109.2 n
C26 C27 H27B 109.2 n
H27A C27 H27B 107.9 n
C27 C28 H28A 109.5 n
C27 C28 H28B 109.5 n
H28A C28 H28B 109.5 n
C27 C28 H28C 109.5 n
H28A C28 H28C 109.5 n
H28B C28 H28C 109.5 n
C30 C29 N5 115.87(13) n
C30 C29 H29A 108.3 n
N5 C29 H29A 108.3 n
C30 C29 H29B 108.3 n
N5 C29 H29B 108.3 n
H29A C29 H29B 107.4 n
C29 C30 C31 110.76(15) n
C29 C30 H30A 109.5 n
C31 C30 H30A 109.5 n
C29 C30 H30B 109.5 n
C31 C30 H30B 109.5 n
H30A C30 H30B 108.1 n
C32 C31 C30 112.35(18) n
C32 C31 H31A 109.1 n
C30 C31 H31A 109.1 n
C32 C31 H31B 109.1 n
C30 C31 H31B 109.1 n
H31A C31 H31B 107.9 n
C31 C32 H32A 109.5 n
C31 C32 H32B 109.5 n
H32A C32 H32B 109.5 n
C31 C32 H32C 109.5 n
H32A C32 H32C 109.5 n
H32B C32 H32C 109.5 n
N5 C33 C34 115.40(13) n
N5 C33 H33A 108.4 n
C34 C33 H33A 108.4 n
N5 C33 H33B 108.4 n
C34 C33 H33B 108.4 n
H33A C33 H33B 107.5 n
C33 C34 C35 110.15(14) n
C33 C34 H34A 109.6 n
C35 C34 H34A 109.6 n
C33 C34 H34B 109.6 n
C35 C34 H34B 109.6 n
H34A C34 H34B 108.1 n
C36 C35 C34 112.30(15) n
C36 C35 H35A 109.1 n
C34 C35 H35A 109.1 n
C36 C35 H35B 109.1 n
C34 C35 H35B 109.1 n
H35A C35 H35B 107.9 n
C35 C36 H36A 109.5 n
C35 C36 H36B 109.5 n
H36A C36 H36B 109.5 n
C35 C36 H36C 109.5 n
H36A C36 H36C 109.5 n
H36B C36 H36C 109.5 n
C33 N5 C29 111.01(12) n
C33 N5 C25 107.26(12) n
C29 N5 C25 110.54(12) n
C33 N5 C21 110.91(12) n
C29 N5 C21 107.03(12) n
C25 N5 C21 110.12(12) n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 1.382(3) n
C1 C6 1.389(2) n
C1 N1 1.476(2) n
C2 C3 1.389(3) n
C2 H2 0.9500 n
C3 C4 1.391(3) n
C3 H3 0.9500 n
C4 C5 1.402(2) n
C4 H4 0.9500 n
C5 C6 1.393(2) n
C5 N2 1.410(2) n
C6 H6 0.9500 n
C7 O3 1.223(2) n
C7 N2 1.368(2) n
C7 C8 1.501(2) n
C8 C9 1.398(2) n
C8 C13 1.400(2) n
C9 C10 1.395(2) n
C9 H9 0.9500 n
C10 C11 1.399(2) n
C10 C14 1.503(2) n
C11 C12 1.393(2) n
C11 H11 0.9500 n
C12 C13 1.381(3) n
C12 H12 0.9500 n
C13 H13 0.9500 n
C14 O4 1.222(2) n
C14 N3 1.372(2) n
C15 C20 1.396(2) n
C15 C16 1.400(2) n
C15 N3 1.413(2) n
C16 C17 1.393(2) n
C16 H16 0.9500 n
C17 C18 1.387(3) n
C17 H17 0.9500 n
C18 C19 1.382(3) n
C18 H18 0.9500 n
C19 C20 1.395(2) n
C19 N4 1.472(3) n
C20 H20 0.9500 n
N1 O1 1.224(2) n
N1 O2 1.228(2) n
N2 H2A 0.8800 n
N3 H3A 0.8800 n
N4 O6 1.220(2) n
N4 O5 1.230(2) n
C21 C22 1.523(2) n
C21 N5 1.531(2) n
C21 H21A 0.9900 n
C21 H21B 0.9900 n
C22 C23 1.525(2) n
C22 H22A 0.9900 n
C22 H22B 0.9900 n
C23 C24 1.524(3) n
C23 H23A 0.9900 n
C23 H23B 0.9900 n
C24 H24A 0.9800 n
C24 H24B 0.9800 n
C24 H24C 0.9800 n
C25 N5 1.5239(19) n
C25 C26 1.529(2) n
C25 H25A 0.9900 n
C25 H25B 0.9900 n
C26 C27 1.526(2) n
C26 H26A 0.9900 n
C26 H26B 0.9900 n
C27 C28 1.522(2) n
C27 H27A 0.9900 n
C27 H27B 0.9900 n
C28 H28A 0.9800 n
C28 H28B 0.9800 n
C28 H28C 0.9800 n
C29 C30 1.522(2) n
C29 N5 1.523(2) n
C29 H29A 0.9900 n
C29 H29B 0.9900 n
C30 C31 1.529(3) n
C30 H30A 0.9900 n
C30 H30B 0.9900 n
C31 C32 1.517(3) n
C31 H31A 0.9900 n
C31 H31B 0.9900 n
C32 H32A 0.9800 n
C32 H32B 0.9800 n
C32 H32C 0.9800 n
C33 N5 1.520(2) n
C33 C34 1.526(2) n
C33 H33A 0.9900 n
C33 H33B 0.9900 n
C34 C35 1.531(2) n
C34 H34A 0.9900 n
C34 H34B 0.9900 n
C35 C36 1.526(3) n
C35 H35A 0.9900 n
C35 H35B 0.9900 n
C36 H36A 0.9800 n
C36 H36B 0.9800 n
C36 H36C 0.9800 n
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N2 H2A Cl1 0.88 2.38 3.2367(14) 163 y
N3 H3A Cl1 0.88 2.46 3.3239(15) 166 y
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21126345
