data_2200172 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o122 _journal_page_last o124 _publ_section_title ; 1-(2-Pyridyl)-8H-pyrrolo[2,1-c]-s-triazolo[4,3-a][1,4]benzodiazepinium chloride ; loop_ _publ_author_name 'Kubicki, Maciej' 'Codding, Penelope W.' _chemical_formula_moiety 'C18 H14 N5 1+, Cl 1-' _chemical_formula_sum 'C18 H14 Cl N5' _chemical_formula_iupac 'C18 H14 N5 1+, Cl 1-' _chemical_formula_weight 335.79 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' 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' _cell_length_a 8.7856(5) _cell_length_b 8.2058(5) _cell_length_c 22.990(2) _cell_angle_alpha 90.00 _cell_angle_beta 95.513(6) _cell_angle_gamma 90.00 _cell_volume 1649.8(2) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.352 _diffrn_ambient_temperature 293(2) ; Stereochemical Workstation (Siemens, 1989) ; loop_ _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 _atom_site_type_symbol Cl1 .57862(5) .82294(7) .166179(19) .05235(18) Uani d . 1 . . Cl C1 -.0478(2) .5787(2) .15720(8) .0428(4) Uani d . 1 . . C H1 -.158(3) .587(3) .1477(10) .056(6) Uiso d . 1 . . H C2 .0678(2) .5067(2) .13014(8) .0471(4) Uani d . 1 . . C H2 .057(3) .455(3) .0961(10) .057(6) Uiso d . 1 . . H C3 .2052(2) .5325(2) .16482(8) .0428(4) Uani d . 1 . . C H3 .304(2) .494(3) .1596(9) .046(6) Uiso d . 1 . . H C4 .16905(19) .6198(2) .21296(7) .0359(4) Uani d . 1 . . C C5 .26225(19) .6754(2) .26350(7) .0354(4) Uani d . 1 . . C N6 .40341(17) .7306(2) .26449(7) .0424(4) Uani d . 1 . . N H6 .459(3) .759(3) .2313(10) .054(6) Uiso d . 1 . . H N7 .46255(18) .7704(2) .31949(7) .0459(4) Uani d . 1 . . N C8 .3530(2) .7391(2) .35263(8) .0393(4) Uani d . 1 . . C N1' .2539(2) .8371(2) .43927(7) .0546(4) Uani d . 1 . . N C2' .3703(2) .7668(2) .41603(8) .0419(4) Uani d . 1 . . C C3' .5043(3) .7222(3) .44829(10) .0607(6) Uani d . 1 . . C H3' .584(3) .672(3) .4275(12) .071(8) Uiso d . 1 . . H C4' .5173(3) .7502(4) .50771(11) .0715(7) Uani d . 1 . . C H4' .615(4) .730(4) .5307(14) .096(10) Uiso d . 1 . . H C5' .3987(3) .8224(3) .53224(10) .0648(6) Uani d . 1 . . C H5' .408(3) .843(3) .5744(12) .073(8) Uiso d . 1 . . H C6' .2716(3) .8627(4) .49654(10) .0654(6) Uani d . 1 . . C H6' .191(3) .908(4) .5103(12) .077(8) Uiso d . 1 . . H N9 .22472(15) .68080(17) .31946(6) .0340(3) Uani d . 1 . . N C10 .08906(19) .6093(2) .33966(7) .0350(4) Uani d . 1 . . C C11 .1031(2) .5132(2) .38937(8) .0440(4) Uani d . 1 . . C H11 .201(3) .497(3) .4101(9) .050(6) Uiso d . 1 . . H C12 -.0272(3) .4441(3) .40865(10) .0543(5) Uani d . 1 . . C H12 -.020(3) .383(4) .4469(13) .081(8) Uiso d . 1 . . H C13 -.1677(3) .4676(3) .37776(10) .0560(5) Uani d . 1 . . C H13 -.256(3) .417(4) .3920(11) .073(8) Uiso d . 1 . . H C14 -.1796(2) .5601(3) .32752(10) .0487(5) Uani d . 1 . . C H14 -.279(3) .573(3) .3040(10) .057(6) Uiso d . 1 . . H C15 -.05162(19) .6339(2) .30754(8) .0378(4) Uani d . 1 . . C C16 -.0641(2) .7316(2) .25220(8) .0405(4) Uani d . 1 . . C H16B -.169(3) .744(3) .2376(10) .053(6) Uiso d . 1 . . H H16A -.015(2) .840(3) .2590(9) .043(5) Uiso d . 1 . . H N17 .01414(16) .64735(17) .20759(6) .0369(3) Uani d . 1 . . N loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cl1 .0415(3) .0770(4) .0395(3) -.0112(2) .00837(18) .0050(2) C1 .0470(10) .0405(9) .0396(9) -.0050(8) -.0028(8) .0024(7) C2 .0620(12) .0454(10) .0339(9) -.0069(9) .0055(8) -.0029(8) C3 .0495(10) .0435(10) .0368(9) -.0010(8) .0115(8) .0014(7) C4 .0365(8) .0360(8) .0355(8) -.0017(7) .0059(6) .0039(7) C5 .0348(8) .0365(8) .0355(8) -.0007(7) .0064(6) .0032(6) N6 .0361(8) .0561(9) .0360(7) -.0082(7) .0079(6) .0024(7) N7 .0374(8) .0602(10) .0403(8) -.0085(7) .0040(6) .0008(7) C8 .0336(8) .0449(9) .0396(9) -.0017(7) .0043(7) .0013(7) N1' .0538(10) .0672(11) .0430(9) .0073(8) .0064(7) -.0032(8) C2' .0416(9) .0451(10) .0384(9) -.0030(8) .0016(7) .0028(7) C3' .0545(12) .0741(15) .0512(12) .0128(11) -.0062(10) -.0018(11) C4' .0767(17) .0825(18) .0506(13) .0082(14) -.0182(12) .0048(12) C5' .0911(18) .0666(14) .0360(10) -.0074(13) .0022(11) .0004(10) C6' .0750(16) .0777(16) .0451(11) .0055(13) .0140(11) -.0065(11) N9 .0316(7) .0371(7) .0338(7) -.0012(5) .0053(5) .0018(5) C10 .0342(8) .0335(8) .0391(8) -.0014(6) .0122(6) -.0018(7) C11 .0473(10) .0432(10) .0431(9) .0008(8) .0129(8) .0041(8) C12 .0665(13) .0458(11) .0546(12) -.0044(10) .0270(10) .0065(9) C13 .0501(11) .0516(12) .0713(14) -.0105(9) .0310(10) -.0044(10) C14 .0361(9) .0469(10) .0651(12) -.0025(8) .0156(9) -.0110(9) C15 .0354(8) .0334(8) .0458(9) .0008(7) .0105(7) -.0071(7) C16 .0354(9) .0383(9) .0473(10) .0054(7) .0011(7) -.0037(8) N17 .0373(7) .0347(7) .0383(7) -.0006(6) .0018(6) -.0001(6) 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 C1 N17 . 1.354(2) ? C1 C2 . 1.374(3) ? C1 H1 . .97(2) ? C2 C3 . 1.398(3) ? C2 H2 . .89(2) ? C3 C4 . 1.381(2) ? C3 H3 . .94(2) ? C4 N17 . 1.373(2) ? C4 C5 . 1.430(2) ? C5 N6 . 1.319(2) ? C5 N9 . 1.359(2) ? N6 N7 . 1.360(2) ? N6 H6 . .97(2) ? N7 C8 . 1.309(2) ? C8 N9 . 1.384(2) ? C8 C2' . 1.469(2) ? N1' C6' . 1.328(3) ? N1' C2' . 1.330(3) ? C2' C3' . 1.379(3) ? C3' C4' . 1.379(3) ? C3' H3' . .98(3) ? C4' C5' . 1.367(4) ? C4' H4' . .98(3) ? C5' C6' . 1.362(4) ? C5' H5' . .98(3) ? C6' H6' . .88(3) ? N9 C10 . 1.445(2) ? C10 C11 . 1.384(2) ? C10 C15 . 1.392(2) ? C11 C12 . 1.388(3) ? C11 H11 . .95(2) ? C12 C13 . 1.377(3) ? C12 H12 . 1.01(3) ? C13 C14 . 1.378(3) ? C13 H13 . .97(3) ? C14 C15 . 1.394(3) ? C14 H14 . .98(2) ? C15 C16 . 1.499(3) ? C16 N17 . 1.463(2) ? C16 H16B . .95(2) ? C16 H16A . .99(2) ?