#------------------------------------------------------------------------------
#$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100018.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_2100018
_journal_name_full  'Acta Crystallographica, Section B'
_journal_year  2005
_journal_volume  61
_journal_page_first  359
_journal_page_last  359
_symmetry_space_group_name_H-M   'C 1 2 1'
_[local]_cod_cif_authors_sg_H-M  'C 2'
loop_
_publ_author_name
  'Richard E. Marsh'
_publ_section_title
;
Space group P1: an update
;
_chemical_formula_sum            'gi n no t ve'
_[local]_cod_chemical_formula_sum_orig 'not given'
_space_group_crystal_system  monoclinic
_cell_length_a  40.2540
_cell_length_b  12.5300
_cell_length_c  11.1340
_cell_angle_alpha  90
_cell_angle_beta  98.48
_cell_angle_gamma  90
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_type_symbol
  C1 0.43403 -0.08306 0.41840 C
  C2 0.44833 -0.17488 0.50115 C
  H1 0.44348 -0.16393 0.58200 H
  H2 0.47215 -0.18120 0.50300 H
  H3 0.43755 -0.23910 0.46835 H
  C3 0.43910 -0.10080 0.29270 C
  H4 0.43093 -0.04112 0.24295 H
  H5 0.42750 -0.16435 0.26200 H
  H6 0.46273 -0.10927 0.29120 H
  C4 0.44975 0.02320 0.46125 C
  H7 0.44067 0.07948 0.40800 H
  H8 0.47357 0.01928 0.46190 H
  H9 0.44513 0.03732 0.54180 H
  O1 0.39914 -0.08677 0.43170 O
  C5 0.37580 -0.02760 0.36745 C
  N1 0.34523 -0.05722 0.37230 N
  H10 0.34132 -0.10206 0.43180 H
  C6 0.31719 -0.02002 0.28575 C
  H11 0.32090 -0.03743 0.20485 H
  C7 0.31283 0.10298 0.29625 C
  N2 0.31328 0.14271 0.40670 N
  H12 0.31868 0.10014 0.47172 H
  C8 0.30592 0.25655 0.42490 C
  C9 0.33243 0.32311 0.37290 C
  N3 0.36429 0.29395 0.40270 N
  H13 0.36936 0.23365 0.44540 H
  C10 0.39151 0.35340 0.36430 C
  H14 0.38787 0.42736 0.38075 H
  C11 0.39358 0.34284 0.23100 C
  N4 0.38194 0.25543 0.17255 N
  H15 0.37479 0.20065 0.21425 H
  C12 0.38097 0.24751 0.04090 C
  H16 0.40294 0.25872 0.01935 H
  C13 0.35599 0.32888 -0.02350 C
  N5 0.32754 0.34305 0.01805 N
  H17 0.32322 0.30468 0.08230 H
  C14 0.30294 0.42105 -0.03540 C
  H18 0.29845 0.40843 -0.12135 H
  C15 0.31775 0.53453 -0.01670 C
  N6 0.33479 0.55769 0.09210 N
  H19 0.33819 0.50661 0.14930 H
  C16 0.34839 0.66546 0.11785 C
  H20 0.33084 0.71711 0.09770 H
  C17 0.37633 0.68723 0.04445 C
  N7 0.39954 0.61374 0.03795 N
  H21 0.39720 0.54987 0.07260 H
  C18 0.42799 0.62860 -0.02760 C
  C19 0.41497 0.65660 -0.15985 C
  N8 0.38783 0.60508 -0.21175 N
  H22 0.37708 0.56141 -0.16605 H
  C20 0.37467 0.61722 -0.34140 C
  H23 0.39340 0.61529 -0.38565 H
  C21 0.35618 0.72606 -0.36830 C
  N9 0.34912 0.78123 -0.27540 N
  H24 0.35380 0.75499 -0.19955 H
  C22 0.33389 0.88775 -0.29105 C
  H25 0.31846 0.88682 -0.36550 H
  C23 0.35998 0.97493 -0.29865 C
  N10 0.39068 0.95867 -0.24040 N
  H26 0.39389 0.89526 -0.20260 H
  C24 0.47875 1.04660 -0.16670 C
  H27 0.50023 1.01538 -0.13750 H
  C25 0.44984 0.98602 -0.18170 C
  H28 0.45095 0.91149 -0.16160 H
  C26 0.41839 1.02882 -0.22525 C
  C27 0.41644 1.13794 -0.24620 C
  H29 0.39481 1.16972 -0.26985 H
  C28 0.44511 1.20086 -0.23040 C
  H30 0.44438 1.27588 -0.24805 H
  C29 0.47542 1.15725 -0.18910 C
  I1 0.51936 1.24985 -0.16776 I
  O2 0.38298 0.05344 0.30795 O
  C30 0.28441 -0.07249 0.31225 C
  H31 0.28589 -0.14864 0.30530 H
  H32 0.26595 -0.04665 0.25520 H
  H33 0.28091 -0.05413 0.39315 H
  O3 0.30800 0.15673 0.20284 O
  C31 0.30935 0.27696 0.56350 C
  H34 0.33079 0.25220 0.60280 H
  H35 0.30826 0.35264 0.57585 H
  C32 0.26972 0.28225 0.36745 C
  H36 0.26513 0.35507 0.38625 H
  H37 0.26745 0.27505 0.28080 H
  C33 0.24511 0.20935 0.41685 C
  H38 0.22303 0.23958 0.39915 H
  H39 0.24482 0.14246 0.37490 H
  C34 0.22835 0.13814 0.61110 C
  H40 0.20767 0.11382 0.56515 H
  C35 0.23406 0.12535 0.73630 C
  H41 0.21705 0.09188 0.77530 H
  C36 0.26337 0.15902 0.80445 C
  H42 0.26759 0.14791 0.89055 H
  C37 0.28740 0.20775 0.74365 C
  H43 0.30817 0.23283 0.78800 H
  C38 0.25202 0.18939 0.55135 C
  C39 0.28166 0.22327 0.61960 C
  O4 0.32459 0.40723 0.31396 O
  C40 0.42472 0.31809 0.43985 C
  H44 0.42355 0.32669 0.52480 H
  H45 0.44293 0.36000 0.41845 H
  H46 0.42839 0.24419 0.42290 H
  O5 0.40541 0.41855 0.17796 O
  C41 0.36876 0.13307 0.00175 C
  H47 0.38386 0.08031 0.04120 H
  H48 0.36779 0.12696 -0.08455 H
  H49 0.34679 0.12206 0.02305 H
  O6 0.36406 0.37780 -0.11214 O
  C42 0.27050 0.41065 0.01580 C
  H50 0.26142 0.34027 0.00025 H
  H51 0.25454 0.46258 -0.02030 H
  H52 0.27514 0.42237 0.10185 H
  O7 0.31316 0.60118 -0.10055 O
  C43 0.36144 0.67165 0.25455 C
  H53 0.34371 0.65838 0.30155 H
  H54 0.37075 0.74118 0.27360 H
  H55 0.37866 0.61867 0.27330 H
  O8 0.37724 0.77561 -0.00757 O
  C44 0.44750 0.52239 -0.02860 C
  H56 0.43220 0.46810 -0.06330 H
  H57 0.45639 0.50332 0.05330 H
  H58 0.46555 0.52897 -0.07565 H
  C45 0.45109 0.71414 0.03045 C
  H59 0.43881 0.77993 0.02895 H
  H60 0.46960 0.72258 -0.01405 H
  H61 0.45941 0.69535 0.11300 H
  O9 0.42951 0.72266 -0.21606 O
  C46 0.35206 0.52452 -0.38140 C
  H62 0.36418 0.45895 -0.36455 H
  H63 0.34442 0.52982 -0.46700 H
  H64 0.33310 0.52556 -0.33830 H
  O10 0.34846 0.75127 -0.47475 O
  C47 0.31393 0.91043 -0.18805 C
  H65 0.29772 0.85510 -0.18240 H
  H66 0.30260 0.97766 -0.20215 H
  H67 0.32932 0.91377 -0.11360 H
  O11 0.35070 1.05958 -0.35275 O
  N21 0.52725 0.53995 -0.62245 N
  O23 0.54448 0.55722 -0.51290 O
  O24 0.55210 0.48380 -0.67785 O
  C95 0.50055 0.57855 -0.67265 C