data_2202115
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o417
_journal_page_last  o419
_publ_section_title
;
Dimethyl{3-[1-methyl-4-(1-methyl-4-nitropyrrole-2-carboxamido)pyrrole-2-
carboxamido]propyl}ammonium chloride monomethanol
;
loop_
_publ_author_name
  'Lu, Liping'
  'Zhu, Miaoli'
  'Li, Jianfeng'
  'Yang, Pin'
_chemical_name_common  'bis-N-methylpyrrole dipeptides'
_chemical_formula_moiety  'C17 H25 N6 O4 1+, Cl 1-, C H4 O'
_chemical_formula_sum  'C18 H29 Cl N6 O5'
_chemical_formula_iupac  'C17 H25 N6 O4 1+, Cl 1-, C H4 O'
_chemical_formula_weight  444.92
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
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  6.2129(13)
_cell_length_b  17.801(4)
_cell_length_c  19.442(4)
_cell_angle_alpha  90.00
_cell_angle_beta  90.765(4)
_cell_angle_gamma  90.00
_cell_volume  2150.1(8)
_cell_formula_units_Z  4
_cell_measurement_temperature  183(2)
_exptl_crystal_density_diffrn  1.374
_diffrn_ambient_temperature  183(2)
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
  C1 0.1155(6) 0.52134(19) 0.8850(2) 0.0355(10) Uani d . 1 . . C
  H1A -0.0087 0.5295 0.9154 0.043 Uiso calc R 1 . . H
  H1B 0.1747 0.5713 0.8733 0.043 Uiso calc R 1 . . H
  C2 0.2860(6) 0.47772(19) 0.9244(2) 0.0358(10) Uani d . 1 . . C
  H2A 0.4151 0.4732 0.8954 0.043 Uiso calc R 1 . . H
  H2B 0.3277 0.5067 0.9660 0.043 Uiso calc R 1 . . H
  C3 0.2176(5) 0.40062(19) 0.94611(19) 0.0290(10) Uani d . 1 . . C
  H3A 0.1020 0.4050 0.9804 0.035 Uiso calc R 1 . . H
  H3B 0.1581 0.3735 0.9057 0.035 Uiso calc R 1 . . H
  C4 0.4357(6) 0.35272(19) 1.0438(2) 0.0258(9) Uani d . 1 . . C
  C5 0.6261(5) 0.30744(19) 1.06192(19) 0.0227(9) Uani d . 1 . . C
  C6 0.7847(5) 0.28059(18) 1.02045(19) 0.0238(9) Uani d . 1 . . C
  H6 0.7933 0.2880 0.9722 0.029 Uiso calc R 1 . . H
  C7 0.9313(6) 0.24071(18) 1.0608(2) 0.0248(9) Uani d . 1 . . C
  C8 0.8599(6) 0.24328(18) 1.1281(2) 0.0274(9) Uani d . 1 . . C
  H8 0.9280 0.2207 1.1670 0.033 Uiso calc R 1 . . H
  C9 0.5459(6) 0.29557(19) 1.18982(19) 0.0346(10) Uani d . 1 . . C
  H9A 0.6077 0.2661 1.2278 0.052 Uiso calc R 1 . . H
  H9B 0.3975 0.2792 1.1809 0.052 Uiso calc R 1 . . H
  H9C 0.5468 0.3489 1.2022 0.052 Uiso calc R 1 . . H
  C10 1.2441(5) 0.15836(19) 1.07096(19) 0.0224(9) Uani d . 1 . . C
  C11 1.4251(5) 0.12558(19) 1.0313(2) 0.0272(10) Uani d . 1 . . C
  C12 1.4636(6) 0.12780(17) 0.9627(2) 0.0280(9) Uani d . 1 . . C
  H12 1.3748 0.1498 0.9281 0.034 Uiso calc R 1 . . H
  C13 1.6589(6) 0.09136(19) 0.9534(2) 0.0272(9) Uani d . 1 . . C
  C14 1.7379(6) 0.06712(18) 1.0158(2) 0.0305(10) Uani d . 1 . . C
  H14 1.8687 0.0407 1.0238 0.037 Uiso calc R 1 . . H
  C15 1.6255(6) 0.0724(2) 1.1371(2) 0.0393(11) Uani d . 1 . . C
  H15A 1.5202 0.0349 1.1518 0.059 Uiso calc R 1 . . H
  H15B 1.6062 0.1187 1.1635 0.059 Uiso calc R 1 . . H
  H15C 1.7713 0.0530 1.1450 0.059 Uiso calc R 1 . . H
  C16 0.2105(6) 0.4578(2) 0.7743(2) 0.0418(11) Uani d . 1 . . C
  H16A 0.2967 0.5007 0.7592 0.063 Uiso calc R 1 . . H
  H16B 0.1467 0.4327 0.7340 0.063 Uiso calc R 1 . . H
  H16C 0.3029 0.4223 0.7995 0.063 Uiso calc R 1 . . H
  C17 -0.1120(6) 0.5362(2) 0.7823(2) 0.0460(12) Uani d . 1 . . C
  H17A -0.2183 0.5565 0.8141 0.069 Uiso calc R 1 . . H
  H17B -0.1861 0.5086 0.7453 0.069 Uiso calc R 1 . . H
  H17C -0.0292 0.5776 0.7624 0.069 Uiso calc R 1 . . H
  N1 0.0362(5) 0.48461(16) 0.82003(16) 0.0286(8) Uani d . 1 . . N
  H1 -0.0375 0.4474 0.8339 0.023 Uiso d . 1 . . H
  N2 0.3939(4) 0.35759(16) 0.97553(16) 0.0324(8) Uani d . 1 . . N
  H2 0.4832 0.3442 0.9513 0.023 Uiso d . 1 . . H
  N3 0.6736(4) 0.28424(14) 1.12818(15) 0.0233(7) Uani d . 1 . . N
  N4 1.1142(4) 0.20392(15) 1.03479(15) 0.0284(8) Uani d . 1 . . N
  H4 1.1276 0.2084 0.9910 0.023 Uiso d . 1 . . H
  N5 1.5937(5) 0.08810(15) 1.06375(16) 0.0289(8) Uani d . 1 . . N
  N6 1.7679(5) 0.07992(17) 0.88990(18) 0.0369(9) Uani d . 1 . . N
  O1 0.3218(4) 0.38337(13) 1.08637(13) 0.0354(7) Uani d . 1 . . O
  O2 1.2177(4) 0.14425(14) 1.13204(14) 0.0424(7) Uani d . 1 . . O
  O3 1.6775(5) 0.10320(15) 0.83639(15) 0.0508(8) Uani d . 1 . . O
  O4 1.9404(4) 0.04654(14) 0.89035(14) 0.0474(8) Uani d . 1 . . O
  Cl1 0.27650(15) 0.64975(5) 0.16446(5) 0.0355(3) Uani d . 1 . . Cl
  C18 0.8187(7) 0.7770(2) 0.1817(2) 0.0514(13) Uani d . 1 . . C
  H18A 0.9187 0.7853 0.2204 0.077 Uiso calc R 1 . . H
  H18B 0.7393 0.7302 0.1890 0.077 Uiso calc R 1 . . H
  H18C 0.7171 0.8190 0.1786 0.077 Uiso calc R 1 . . H
  O5 0.9346(4) 0.77204(15) 0.12045(13) 0.0427(8) Uani d . 1 . . O
  H5 1.0456 0.7460 0.1271 0.064 Uiso calc R 1 . . H
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
  C1 0.046(3) 0.029(2) 0.032(3) -0.003(2) -0.004(2) -0.005(2)
  C2 0.032(2) 0.031(2) 0.044(3) 0.0031(19) -0.010(2) 0.001(2)
  C3 0.022(2) 0.040(2) 0.026(2) 0.0023(18) 0.0016(18) 0.0000(19)
  C4 0.032(2) 0.021(2) 0.025(2) -0.0104(18) 0.0042(19) 0.0016(19)
  C5 0.025(2) 0.022(2) 0.021(2) -0.0046(17) 0.0023(17) 0.0004(17)
  C6 0.022(2) 0.027(2) 0.023(2) -0.0050(17) 0.0059(17) 0.0030(18)
  C7 0.025(2) 0.023(2) 0.027(2) -0.0024(17) 0.0083(18) -0.0002(18)
  C8 0.033(2) 0.022(2) 0.027(2) 0.0056(18) 0.0001(18) 0.0042(17)
  C9 0.043(3) 0.038(2) 0.022(2) 0.004(2) 0.0068(19) 0.002(2)
  C10 0.020(2) 0.024(2) 0.023(2) -0.0007(17) 0.0072(17) 0.0037(18)
  C11 0.025(2) 0.028(2) 0.029(3) -0.0006(18) 0.0062(19) -0.0028(18)
  C12 0.032(2) 0.024(2) 0.028(3) 0.0088(18) -0.0046(19) 0.0003(18)
  C13 0.033(2) 0.025(2) 0.024(2) 0.0016(18) 0.0070(19) -0.0020(18)
  C14 0.025(2) 0.029(2) 0.038(3) 0.0018(18) 0.0038(19) 0.000(2)
  C15 0.031(2) 0.055(3) 0.031(3) 0.011(2) 0.000(2) 0.009(2)
  C16 0.050(3) 0.048(3) 0.028(3) 0.008(2) 0.017(2) 0.002(2)
  C17 0.061(3) 0.049(3) 0.028(3) 0.026(2) -0.006(2) -0.001(2)
  N1 0.0324(19) 0.0314(18) 0.022(2) 0.0008(15) 0.0070(15) -0.0030(15)
  N2 0.0297(19) 0.0396(19) 0.028(2) 0.0121(16) 0.0063(16) -0.0008(17)
  N3 0.0249(18) 0.0225(17) 0.023(2) 0.0034(14) -0.0001(14) -0.0031(15)
  N4 0.0243(18) 0.0357(19) 0.025(2) 0.0041(15) 0.0042(15) 0.0051(16)
  N5 0.0285(19) 0.0300(18) 0.028(2) 0.0033(15) 0.0025(15) 0.0023(16)
  N6 0.040(2) 0.031(2) 0.041(3) 0.0121(17) 0.0058(19) -0.0071(18)
  O1 0.0349(16) 0.0438(16) 0.0280(18) 0.0137(13) 0.0107(13) -0.0065(14)
  O2 0.0386(16) 0.0586(18) 0.0302(18) 0.0122(15) 0.0085(13) 0.0146(16)
  O3 0.060(2) 0.064(2) 0.0287(19) 0.0261(17) -0.0009(16) -0.0015(16)
  O4 0.0471(19) 0.0509(18) 0.045(2) 0.0238(16) 0.0154(15) 0.0001(15)
  Cl1 0.0332(6) 0.0392(6) 0.0340(6) 0.0015(5) 0.0020(4) -0.0005(5)
  C18 0.056(3) 0.066(3) 0.032(3) 0.019(2) 0.014(2) -0.002(2)
  O5 0.0449(19) 0.0530(19) 0.0304(19) 0.0163(15) 0.0090(14) 0.0002(15)
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 N1 . 1.499(4) y
  C1 C2 . 1.514(5) y
  C1 H1A . 0.9900 ?
  C1 H1B . 0.9900 ?
  C2 C3 . 1.499(4) y
  C2 H2A . 0.9900 ?
  C2 H2B . 0.9900 ?
  C3 N2 . 1.448(4) y
  C3 H3A . 0.9900 ?
  C3 H3B . 0.9900 ?
  C4 O1 . 1.225(4) y
  C4 N2 . 1.351(4) y
  C4 C5 . 1.470(5) y
  C5 C6 . 1.368(4) y
  C5 N3 . 1.381(4) y
  C6 C7 . 1.389(5) y
  C6 H6 . 0.9500 ?
  C7 C8 . 1.387(5) y
  C7 N4 . 1.411(4) y
  C8 N3 . 1.368(4) y
  C8 H8 . 0.9500 ?
  C9 N3 . 1.460(4) y
  C9 H9A . 0.9800 ?
  C9 H9B . 0.9800 ?
  C9 H9C . 0.9800 ?
  C10 O2 . 1.227(4) y
  C10 N4 . 1.337(4) y
  C10 C11 . 1.490(4) y
  C11 C12 . 1.359(5) y
  C11 N5 . 1.387(4) y
  C12 C13 . 1.390(4) y
  C12 H12 . 0.9500 ?
  C13 C14 . 1.372(5) y
  C13 N6 . 1.430(4) y
  C14 N5 . 1.355(4) y
  C14 H14 . 0.9500 ?
  C15 N5 . 1.463(4) y
  C15 H15A . 0.9800 ?
  C15 H15B . 0.9800 ?
  C15 H15C . 0.9800 ?
  C16 N1 . 1.489(4) y
  C16 H16A . 0.9800 ?
  C16 H16B . 0.9800 ?
  C16 H16C . 0.9800 ?
  C17 N1 . 1.488(4) y
  C17 H17A . 0.9800 ?
  C17 H17B . 0.9800 ?
  C17 H17C . 0.9800 ?
  N1 H1 . 0.8515 ?
  N2 H2 . 0.7708 ?
  N4 H4 . 0.8598 ?
  N6 O4 . 1.225(3) y
  N6 O3 . 1.247(4) y
  C18 O5 . 1.403(4) ?
  C18 H18A . 0.9800 ?
  C18 H18B . 0.9800 ?
  C18 H18C . 0.9800 ?
  O5 H5 . 0.8400 ?