#------------------------------------------------------------------------------
#$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100162.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2100162
_journal_name_full  'Acta Crystallographica, Section B'
_journal_year  2005
_journal_volume  61
_journal_page_first  89
_journal_page_last  95
loop_
_publ_author_name
  'Vijayan, M'
_chemical_name_common  'L-arginine complex'
_chemical_formula_moiety  '2(C6 H15 N4 O2), C6 H8 O4'
_chemical_formula_sum  'C18 H38 N8 O8'
_chemical_formula_weight  494.56
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21'
_symmetry_space_group_name_Hall  'P 2yb'
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x,1/2+y,-z
_cell_length_a  12.494(4)
_cell_length_b  5.9510(17)
_cell_length_c  16.719(5)
_cell_angle_alpha  90
_cell_angle_beta  105.977(5)
_cell_angle_gamma  90
_cell_volume  1195.1(6)
_cell_formula_units_Z  2
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  1.374
_diffrn_ambient_temperature  298(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
  N1 1.01548(17) 0.9154(4) 0.88174(12) 0.0240(4) Uani d . 1 . . N
  O1 0.96221(14) 0.5244(3) 0.95135(9) 0.0366(4) Uani d . 1 . . O
  O2 0.96334(19) 0.3583(3) 0.83320(12) 0.0566(6) Uani d . 1 . . O
  C1 0.95512(17) 0.5228(4) 0.87500(13) 0.0252(5) Uani d . 1 . . C
  C2 0.93201(17) 0.7539(4) 0.83210(13) 0.0233(5) Uani d . 1 . . C
  H2 0.8586 0.8030 0.8357 0.028 Uiso calc R 1 . . H
  C3 0.92912(17) 0.7552(4) 0.74139(12) 0.0271(5) Uani d . 1 . . C
  H3A 0.8882 0.6244 0.7147 0.033 Uiso calc R 1 . . H
  H3B 1.0047 0.7426 0.7369 0.033 Uiso calc R 1 . . H
  C4 0.87581(19) 0.9652(5) 0.69515(12) 0.0302(6) Uani d . 1 . . C
  H4A 0.8060 0.9940 0.7080 0.036 Uiso calc R 1 . . H
  H4B 0.9244 1.0928 0.7146 0.036 Uiso calc R 1 . . H
  C5 0.85417(19) 0.9446(5) 0.60204(13) 0.0309(5) Uani d . 1 . . C
  H5A 0.8275 1.0874 0.5762 0.037 Uiso calc R 1 . . H
  H5B 0.9233 0.9092 0.5891 0.037 Uiso calc R 1 . . H
  N6 0.77239(15) 0.7705(4) 0.56788(11) 0.0296(5) Uani d . 1 . . N
  C7 0.78677(18) 0.5905(4) 0.52479(13) 0.0271(5) Uani d . 1 . . C
  N8 0.88506(17) 0.5337(5) 0.51713(15) 0.0428(6) Uani d . 1 . . N
  N9 0.69899(17) 0.4645(4) 0.48849(14) 0.0385(6) Uani d . 1 . . N
  N11 0.47199(16) 0.3474(4) 0.62115(13) 0.0278(5) Uani d . 1 . . N
  O11 0.53182(13) 0.7147(3) 0.55435(10) 0.0370(5) Uani d . 1 . . O
  O12 0.5459(2) 0.9183(3) 0.66813(13) 0.0640(7) Uani d . 1 . . O
  C11 0.53475(19) 0.7406(4) 0.62924(15) 0.0304(6) Uani d . 1 . . C
  C12 0.52925(17) 0.5288(4) 0.67927(13) 0.0249(5) Uani d . 1 . . C
  H12 0.4847 0.5617 0.7178 0.030 Uiso calc R 1 . . H
  C13 0.64495(17) 0.4533(4) 0.73018(13) 0.0300(5) Uani d . 1 . . C
  H13A 0.6822 0.3834 0.6928 0.036 Uiso calc R 1 . . H
  H13B 0.6875 0.5857 0.7535 0.036 Uiso calc R 1 . . H
  C14 0.6474(2) 0.2896(5) 0.80096(13) 0.0345(6) Uani d . 1 . . C
  H14A 0.5934 0.1715 0.7802 0.041 Uiso calc R 1 . . H
  H14B 0.7204 0.2203 0.8185 0.041 Uiso calc R 1 . . H
  C15 0.6223(2) 0.3985(5) 0.87609(14) 0.0362(6) Uani d . 1 . . C
  H15A 0.5539 0.4845 0.8583 0.043 Uiso calc R 1 . . H
  H15B 0.6120 0.2830 0.9142 0.043 Uiso calc R 1 . . H
  N16 0.71339(17) 0.5462(4) 0.91837(12) 0.0338(5) Uani d . 1 . . N
  C17 0.70469(19) 0.7180(5) 0.96698(14) 0.0313(6) Uani d . 1 . . C
  N18 0.60849(18) 0.7865(5) 0.97442(16) 0.0460(7) Uani d . 1 . . N
  N19 0.79692(18) 0.8235(5) 1.00812(14) 0.0436(6) Uani d . 1 . . N
  O21 0.21705(13) -0.2818(3) 0.89309(11) 0.0462(5) Uani d . 1 . . O
  O22 0.39213(14) -0.3812(4) 0.91304(12) 0.0506(6) Uani d . 1 . . O
  C23 0.31072(19) -0.2600(5) 0.87990(14) 0.0330(6) Uani d . 1 . . C
  C24 0.3284(2) -0.0812(6) 0.82081(16) 0.0458(7) Uani d . 1 . . C
  H24A 0.3886 0.0152 0.8511 0.055 Uiso calc R 1 . . H
  H24B 0.3534 -0.1548 0.7774 0.055 Uiso calc R 1 . . H
  C25 0.2318(2) 0.0652(5) 0.77992(15) 0.0371(6) Uani d . 1 . . C
  H25A 0.2083 0.1466 0.8224 0.045 Uiso calc R 1 . . H
  H25B 0.1702 -0.0288 0.7502 0.045 Uiso calc R 1 . . H
  C26 0.25825(19) 0.2315(5) 0.71983(15) 0.0372(6) Uani d . 1 . . C
  H26A 0.3203 0.3244 0.7495 0.045 Uiso calc R 1 . . H
  H26B 0.2813 0.1497 0.6772 0.045 Uiso calc R 1 . . H
  C27 0.1621(2) 0.3808(5) 0.67872(16) 0.0400(7) Uani d . 1 . . C
  H27A 0.1376 0.4559 0.7221 0.048 Uiso calc R 1 . . H
  H27B 0.1013 0.2860 0.6483 0.048 Uiso calc R 1 . . H
  C28 0.18174(18) 0.5578(5) 0.61971(13) 0.0301(6) Uani d . 1 . . C
  O29 0.27334(13) 0.5652(3) 0.60343(10) 0.0388(5) Uani d . 1 . . O
  O30 0.10253(13) 0.6905(3) 0.58914(11) 0.0420(5) Uani d . 1 . . O
  H1A 1.088(2) 0.877(4) 0.8829(14) 0.036(7) Uiso d . 1 . . H
  H1B 0.999(2) 1.052(5) 0.8635(15) 0.026(6) Uiso d . 1 . . H
  H1C 1.0151(19) 0.908(5) 0.9380(15) 0.041(7) Uiso d . 1 . . H
  H6A 0.702(2) 0.810(5) 0.5692(14) 0.037(7) Uiso d . 1 . . H
  H8A 0.8889(17) 0.419(5) 0.4860(14) 0.023(6) Uiso d . 1 . . H
  H8B 0.953(2) 0.613(6) 0.5431(17) 0.065(10) Uiso d . 1 . . H
  H9A 0.630(2) 0.480(5) 0.4972(15) 0.050(8) Uiso d . 1 . . H
  H9B 0.709(2) 0.339(6) 0.4639(18) 0.058(10) Uiso d . 1 . . H
  H11A 0.494(2) 0.174(6) 0.6427(17) 0.051(8) Uiso d . 1 . . H
  H11B 0.398(2) 0.369(4) 0.6104(14) 0.034(7) Uiso d . 1 . . H
  H11C 0.4946(19) 0.360(5) 0.5700(16) 0.040(7) Uiso d . 1 . . H
  H16A 0.7788(19) 0.506(5) 0.9261(13) 0.029(7) Uiso d . 1 . . H
  H18A 0.549(2) 0.727(5) 0.9525(14) 0.028(7) Uiso d . 1 . . H
  H18B 0.603(2) 0.898(6) 1.0223(18) 0.072(10) Uiso d . 1 . . H
  H19A 0.794(2) 0.930(6) 1.0417(16) 0.042(8) Uiso d . 1 . . H
  H19B 0.8621(19) 0.784(5) 1.0010(13) 0.035(7) Uiso d . 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
  N1 0.0338(11) 0.0160(12) 0.0211(10) -0.0006(9) 0.0058(8) 0.0020(8)
  O1 0.0515(10) 0.0331(11) 0.0272(8) 0.0077(8) 0.0145(7) 0.0094(8)
  O2 0.1109(17) 0.0189(11) 0.0342(11) 0.0077(11) 0.0104(11) -0.0028(9)
  C1 0.0250(11) 0.0223(14) 0.0268(12) -0.0021(10) 0.0046(9) 0.0008(11)
  C2 0.0244(11) 0.0218(13) 0.0227(11) 0.0036(9) 0.0049(9) -0.0012(10)
  C3 0.0307(11) 0.0251(13) 0.0246(11) 0.0011(10) 0.0061(9) -0.0027(10)
  C4 0.0419(13) 0.0213(14) 0.0256(11) 0.0020(11) 0.0063(10) -0.0017(11)
  C5 0.0430(13) 0.0223(13) 0.0245(11) -0.0012(11) 0.0046(10) 0.0015(11)
  N6 0.0307(10) 0.0324(13) 0.0250(10) 0.0011(9) 0.0066(8) -0.0036(9)
  C7 0.0296(12) 0.0266(15) 0.0221(11) 0.0008(10) 0.0022(9) 0.0022(11)
  N8 0.0298(12) 0.0434(16) 0.0550(14) -0.0037(11) 0.0113(10) -0.0242(13)
  N9 0.0291(11) 0.0383(15) 0.0462(13) -0.0027(10) 0.0072(10) -0.0164(12)
  N11 0.0279(11) 0.0238(12) 0.0308(11) -0.0017(9) 0.0066(9) -0.0003(9)
  O11 0.0426(10) 0.0335(11) 0.0387(10) 0.0017(8) 0.0174(8) 0.0071(9)
  O12 0.1078(18) 0.0206(11) 0.0476(12) 0.0001(12) -0.0054(12) -0.0052(10)
  C11 0.0273(12) 0.0241(14) 0.0355(14) 0.0011(11) 0.0017(10) 0.0017(12)
  C12 0.0245(11) 0.0241(13) 0.0256(11) 0.0006(10) 0.0064(9) -0.0042(10)
  C13 0.0286(11) 0.0313(14) 0.0280(11) 0.0020(10) 0.0044(9) -0.0018(11)
  C14 0.0417(13) 0.0268(15) 0.0303(12) 0.0018(12) 0.0021(10) -0.0013(12)
  C15 0.0426(13) 0.0362(17) 0.0297(13) -0.0080(12) 0.0095(10) -0.0006(11)
  N16 0.0285(11) 0.0397(13) 0.0319(10) 0.0008(10) 0.0063(9) -0.0098(10)
  C17 0.0324(12) 0.0362(16) 0.0255(12) -0.0040(11) 0.0081(10) -0.0041(12)
  N18 0.0299(12) 0.0527(17) 0.0562(15) -0.0051(12) 0.0130(11) -0.0271(14)
  N19 0.0333(12) 0.0515(17) 0.0456(14) -0.0072(11) 0.0101(10) -0.0223(13)
  O21 0.0346(9) 0.0459(13) 0.0623(12) 0.0070(9) 0.0206(9) 0.0232(11)
  O22 0.0304(9) 0.0513(14) 0.0691(13) 0.0060(9) 0.0118(9) 0.0335(11)
  C23 0.0304(12) 0.0314(15) 0.0368(13) 0.0016(12) 0.0086(10) 0.0067(13)
  C24 0.0361(13) 0.053(2) 0.0508(16) 0.0046(14) 0.0171(12) 0.0189(15)
  C25 0.0396(14) 0.0345(17) 0.0399(14) 0.0028(12) 0.0154(11) 0.0091(13)
  C26 0.0359(13) 0.0380(17) 0.0408(14) 0.0057(13) 0.0158(11) 0.0128(14)
  C27 0.0371(13) 0.0393(18) 0.0474(15) 0.0059(12) 0.0178(11) 0.0169(14)
  C28 0.0278(12) 0.0313(15) 0.0303(12) -0.0001(11) 0.0064(10) 0.0026(12)
  O29 0.0309(9) 0.0404(12) 0.0474(10) 0.0054(8) 0.0149(7) 0.0181(10)
  O30 0.0290(9) 0.0395(12) 0.0564(11) 0.0044(8) 0.0099(8) 0.0177(10)
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
  N1 C2 . 1.491(3) ?
  N1 H1A . 0.93(2) ?
  N1 H1B . 0.88(3) ?
  N1 H1C . 0.94(2) ?
  O1 C1 . 1.255(3) ?
  O2 C1 . 1.224(3) ?
  C1 C2 . 1.541(3) ?
  C2 C3 . 1.507(3) ?
  C2 H2 . 0.9800 ?
  C3 C4 . 1.523(3) ?
  C3 H3A . 0.9700 ?
  C3 H3B . 0.9700 ?
  C4 C5 . 1.510(3) ?
  C4 H4A . 0.9700 ?
  C4 H4B . 0.9700 ?
  C5 N6 . 1.457(3) ?
  C5 H5A . 0.9700 ?
  C5 H5B . 0.9700 ?
  N6 C7 . 1.330(3) ?
  N6 H6A . 0.92(2) ?
  C7 N8 . 1.314(3) ?
  C7 N9 . 1.329(3) ?
  N8 H8A . 0.87(3) ?
  N8 H8B . 0.97(3) ?
  N9 H9A . 0.91(3) ?
  N9 H9B . 0.88(3) ?
  N11 C12 . 1.496(3) ?
  N11 H11A . 1.10(3) ?
  N11 H11B . 0.90(2) ?
  N11 H11C . 0.97(2) ?
  O11 C11 . 1.252(3) ?
  O12 C11 . 1.229(3) ?
  C11 C12 . 1.525(3) ?
  C12 C13 . 1.529(3) ?
  C12 H12 . 0.9800 ?
  C13 C14 . 1.527(3) ?
  C13 H13A . 0.9700 ?
  C13 H13B . 0.9700 ?
  C14 C15 . 1.521(3) ?
  C14 H14A . 0.9700 ?
  C14 H14B . 0.9700 ?
  C15 N16 . 1.457(3) ?
  C15 H15A . 0.9700 ?
  C15 H15B . 0.9700 ?
  N16 C17 . 1.329(3) ?
  N16 H16A . 0.83(2) ?
  C17 N18 . 1.307(3) ?
  C17 N19 . 1.326(3) ?
  N18 H18A . 0.81(3) ?
  N18 H18B . 1.06(3) ?
  N19 H19A . 0.85(3) ?
  N19 H19B . 0.89(2) ?
  O21 C23 . 1.256(3) ?
  O22 C23 . 1.245(3) ?
  C23 C24 . 1.509(4) ?
  C24 C25 . 1.494(4) ?
  C24 H24A . 0.9700 ?
  C24 H24B . 0.9700 ?
  C25 C26 . 1.511(3) ?
  C25 H25A . 0.9700 ?
  C25 H25B . 0.9700 ?
  C26 C27 . 1.500(4) ?
  C26 H26A . 0.9700 ?
  C26 H26B . 0.9700 ?
  C27 C28 . 1.509(3) ?
  C27 H27A . 0.9700 ?
  C27 H27B . 0.9700 ?
  C28 O29 . 1.248(3) ?
  C28 O30 . 1.259(3) ?