#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/02/2010285.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_2010285
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1994
_journal_volume 50
_journal_page_first  2069
_journal_page_last  2072
_publ_section_title
;
T {\bf A New Crystal Form of Methyl Bacteriopheophorbide a}
;
loop_
_publ_author_name
  'Barkigia, K.M.'
  'Gottfried, D.S.'
_chemical_formula_moiety  'C36 H40 N4 O6'
_chemical_formula_sum  'C36 H40 N4 O6'
_chemical_formula_weight  624.74
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P 1'
_symmetry_space_group_name_Hall  'P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
_cell_length_a  7.170(4)
_cell_length_b  8.057(2)
_cell_length_c  14.953(14)
_cell_angle_alpha  84.87(4)
_cell_angle_beta  89.04(6)
_cell_angle_gamma  69.85(4)
_cell_volume  807.5(12)
_cell_formula_units_Z  1
_cell_measurement_temperature  200
_exptl_crystal_density_diffrn  1.29
_refine_ls_R_factor_obs  0.076
_refine_ls_wR_factor_obs  0.092
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  O1 .2540(10)
  .5456(7) -.0020(5)
  O2 .1430(10)
  .1966(8) -.0992(5)
  O3 .3080(10)
  .3349(8) -.1893(5)
  O4 .8780(10)
  -.1467(9) -.3198(6)
  O5 .8390(10)
  .1175(8) -.2720(5)
  O6 .8140(10)
  -.9057(8) .4281(5)
  N1 .661 -.510 .208
  N2 .4450(10)
  -.2183(7) .3308(5)
  N3 .4160(10)
  .0288(7) .1871(5)
  N4 .6340(10)
  -.2451(7) .0580(5)
  C1 .7610(10)
  -.6174(9) .1444(6)
  C2 .8320(10)
  -.7948(9) .1881(6)
  C3 .7780(10)
  -.7882(9) .2760(6)
  C4 .6670(10)
  -.6021(9) .2905(6)
  C5 .5870(10)
  -.5384(9) .3694(6)
  C6 .4840(10)
  -.3620(10)
  .3893(6)
  C7 .4080(10)
  -.3230(10)
  .4823(6)
  C8 .3160(10)
  -.1180(10)
  .4742(6)
  C9 .3490(10)
  -.0700(9) .3770(6)
  C10 .2870(10)
  .1000(10)
  .3364(6)
  C11 .3180(10)
  .1517(9) .2467(6)
  C12 .2550(10)
  .3236(9) .1981(6)
  C13 .3200(10)
  .2971(9) .1114(6)
  C14 .4190(10)
  .1134(9) .1043(6)
  C15 .4940(10)
  .0685(9) .0203(6)
  C16 .6040(10)
  -.0991(9) -.0043(6)
  C17 .7100(10)
  -.1421(9) -.0905(6)
  C18 .7730(10)
  -.3495(9) -.0823(6)
  C19 .7350(10)
  -.3889(9) .0155(6)
  C20 .7930(10)
  -.5645(9) .0577(6)
  C21 .9520(10)
  -.9523(9) .1390(6)
  C22 .8210(10)
  -.9306(9) .3502(6)
  C23 .876(2) -1.1210(10)
  .3248(7)
  C24 .263(2) -.4130(10)
  .5148(7)
  C25 .4210(10)
  -.0360(10)
  .5410(6)
  C26 .378(2) -.0780(10)
  .6375(7)
  C27 .1430(10)
  .4948(9) .2361(6)
  C28 .3260(10)
  .3869(9) .0247(6)
  C29 .4340(10)
  .2403(9) -.0405(6)
  C30 .8920(10)
  -.0872(9) -.0935(6)
  C31 1.0200(10)
  -.1310(10)
  -.1781(6)
  C32 .651(2) -.4120(10)
  -.1471(7)
  C33 .2810(10)
  .2500(10)
  -.1123(6)
  C34 .158(2) .3690(10)
  -.2574(7)
  C35 .9120(10)
  -.0620(10)
  -.2612(7)
  C36 .733(2) .2030(10)
  -.3518(9)
  HN1 .595 -.385 .197
  HN3 .475 -.098 .201
  H5 .605 -.627 .419
  H10 .216 .191 .374
  H20 .860 -.658 .019
  H7 .516 -.376 .527
  H8 .178 -.075 .491
  H29 .552 .250 -.072
  H17 .632 -.085 -.144
  H18 .909 -.411 -.101
  H21A .992 -1.061 .178
  H21B .881 -.967 .089
  H21C 1.075 -.939 .116
  H23A .902 -1.206 .376
  H23B .770 -1.134 .290
  H23C .993 -1.153 .287
  H24A .219 -.386 .573
  H24B .147 -.369 .474
  H24C .316 -.539 .512
  H25A .376 .091 .528
  H25B .562 -.081 .532
  H26A .441 -.030 .677
  H26B .237 -.033 .647
  H26C .422 -.205 .651
  H27A .120 .590 .190
  H27B .019 .493 .258
  H27C .218 .514 .284
  H34A .192 .431 -.311
  H34B .150 .261 -.275
  H34C .034 .441 -.237
  H30A .975 -.148 -.042
  H30B .853 .037 -.089
  H31A 1.081 -.257 -.177
  H31B 1.125 -.081 -.175
  H36A .689 .329 -.351
  H36B .814 .172 -.404
  H36C .618 .170 -.359
  H32A .680 -.389 -.208
  H32B .682 -.540 -.136
  H32C .514 -.357 -.137
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  N1 C1 . . 1.369(11) yes
  N1 C4 . . 1.375(11) yes
  N2 C6 . . 1.340(12) yes
  N2 C9 . . 1.394(10) yes
  N3 C11 . . 1.389(12) yes
  N3 C14 . . 1.362(12) yes
  N4 C16 . . 1.391(11) yes
  N4 C19 . . 1.345(11) yes
  C1 C2 . . 1.440(12) yes
  C3 C4 . . 1.469(12) yes
  C6 C7 . . 1.506(14) yes
  C8 C9 . . 1.506(14) yes
  C11 C12 . . 1.432(13) yes
  C13 C14 . . 1.417(11) yes
  C16 C17 . . 1.491(13) yes
  C18 C19 . . 1.510(13) yes
  C2 C3 . . 1.364(14) yes
  C7 C8 . . 1.549(13) yes
  C12 C13 . . 1.379(14) yes
  C17 C18 . . 1.566(11) yes
  C4 C5 . . 1.367(13) yes
  C5 C6 . . 1.411(12) yes
  C9 C10 . . 1.373(13) yes
  C10 C11 . . 1.405(14) yes
  C14 C15 . . 1.387(14) yes
  C15 C16 . . 1.387(11) yes
  C19 C20 . . 1.420(12) yes
  C20 C1 . . 1.369(13) yes
  C13 C28 . . 1.436(14) yes
  C15 C29 . . 1.518(12) yes
  C28 C29 . . 1.578(12) yes
  C28 O1 . . 1.233(10) yes
  C2 C21 . . 1.511(12) no
  C22 O6 . . 1.197(12) no
  C7 C24 . . 1.512(17) no
  C25 C26 . . 1.504(15) no
  C28 O1 . . 1.233(10) no
  C3 C22 . . 1.477(13) no
  C22 C23 . . 1.531(12) no
  C8 C25 . . 1.577(14) no
  C12 C27 . . 1.494(12) no
  C29 C33 . . 1.522(14) no
  C33 O3 . . 1.330(12) no
  C17 C30 . . 1.518(14) no
  C31 C35 . . 1.439(15) no
  C35 O5 . . 1.354(12) no
  C18 C32 . . 1.543(16) no
  C33 O2 . . 1.215(13) no
  C34 O3 . . 1.429(14) no
  C30 C31 . . 1.543(14) no
  C35 O4 . . 1.232(12) no
  C36 O5 . . 1.414(15) no
_cod_database_code 2010285