data_2008458
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  801
_journal_page_last  806
_publ_section_title
;
Capped-porphyrin precursors
;
loop_
_publ_author_name
  'Jene, Paul G.'
  'Chan, David S.'
  'Cooke, Bethany L.'
  'Ibers, James A.'
_chemical_formula_moiety  'C16 H16 O5 S'
_chemical_formula_sum  'C16 H16 O5 S'
_chemical_formula_weight  320.35
_symmetry_cell_setting  Triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  8.5320(10)
_cell_length_b  9.5760(10)
_cell_length_c  9.9530(10)
_cell_angle_alpha  76.6790(10)
_cell_angle_beta  84.0540(10)
_cell_angle_gamma  70.2900(10)
_cell_volume  744.70(10)
_cell_formula_units_Z  2
_cell_measurement_temperature  153(2)
_exptl_crystal_density_diffrn  1.429
_diffrn_ambient_temperature  153(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
  S1  .04145(5)  .26067(5)  .29688(5)  .03081(14) Uani d . 1 . . S
  O1  .58702(15)  .23366(15)  -.04390(13)  .0373(3) Uani d . 1 . . O
  O2  .11671(14)  .24881(14)  -.05052(12)  .0300(3) Uani d . 1 . . O
  O3  -.07156(16)  .22890(14)  .20018(12)  .0372(3) Uani d . 1 . . O
  O4  .12425(15)  .36118(15)  .21777(13)  .0370(3) Uani d . 1 . . O
  O5  .13583(17)  .11317(15)  .36806(14)  .0455(4) Uani d . 1 . . O
  C1  .4473(2)  .22569(19)  -.03892(18)  .0292(4) Uani d . 1 . . C
  H1A  .3692  .2706  .0268  .035 Uiso calc R 1 . . H
  C2  .3923(2)  .14976(18)  -.12970(17)  .0247(4) Uani d . 1 . . C
  C3  .5088(2)  .06427(19)  -.21373(17)  .0282(4) Uani d . 1 . . C
  H3A  .6231  .0540  -.2106  .034 Uiso calc R 1 . . H
  C4  .4601(2)  -.00556(19)  -.30127(18)  .0309(4) Uani d . 1 . . C
  H4A  .5402  -.0620  -.3591  .037 Uiso calc R 1 . . H
  C5  .2943(2)  .0073(2)  -.30420(18)  .0320(4) Uani d . 1 . . C
  H5A  .2610  -.0414  -.3638  .038 Uiso calc R 1 . . H
  C6  .1754(2)  .09062(19)  -.22094(17)  .0290(4) Uani d . 1 . . C
  H6A  .0616  .0991  -.2239  .035 Uiso calc R 1 . . H
  C7  .2246(2)  .16139(18)  -.13337(16)  .0254(4) Uani d . 1 . . C
  C8  -.0556(2)  .2614(2)  -.04564(18)  .0309(4) Uani d . 1 . . C
  H8A  -.0679  .1598  -.0313  .037 Uiso calc R 1 . . H
  H8B  -.1085  .3237  -.1332  .037 Uiso calc R 1 . . H
  C9  -.1354(2)  .3357(2)  .07328(19)  .0341(4) Uani d . 1 . . C
  H9A  -.1081  .4299  .0660  .041 Uiso calc R 1 . . H
  H9B  -.2580  .3623  .0723  .041 Uiso calc R 1 . . H
  C10  -.1003(2)  .35263(19)  .41378(17)  .0252(4) Uani d . 1 . . C
  C11  -.1535(2)  .50961(19)  .39186(18)  .0298(4) Uani d . 1 . . C
  H11A  -.1108  .5672  .3151  .036 Uiso calc R 1 . . H
  C12  -.2698(2)  .58195(19)  .48336(18)  .0316(4) Uani d . 1 . . C
  H12A  -.3066  .6895  .4686  .038 Uiso calc R 1 . . H
  C13  -.3330(2)  .49954(19)  .59569(17)  .0267(4) Uani d . 1 . . C
  C14  -.2769(2)  .34184(19)  .61627(18)  .0291(4) Uani d . 1 . . C
  H14A  -.3185  .2843  .6937  .035 Uiso calc R 1 . . H
  C15  -.1617(2)  .26715(19)  .52609(17)  .0274(4) Uani d . 1 . . C
  H15A  -.1253  .1596  .5406  .033 Uiso calc R 1 . . H
  C16  -.4595(2)  .5775(2)  .6956(2)  .0351(4) Uani d . 1 . . C
  H16A  -.4850  .6876  .6662  .053 Uiso calc R 1 . . H
  H16B  -.4139  .5438  .7884  .053 Uiso calc R 1 . . H
  H16C  -.5616  .5518  .6969  .053 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
  S1  .0272(2)  .0368(3)  .0302(2)  -.0111(2)  .00357(18)  -.01121(19)
  O1  .0302(7)  .0486(8)  .0390(7)  -.0200(6)  -.0007(6)  -.0096(6)
  O2  .0210(6)  .0430(7)  .0323(7)  -.0133(5)  .0027(5)  -.0169(6)
  O3  .0477(8)  .0476(8)  .0289(7)  -.0304(7)  .0065(6)  -.0129(6)
  O4  .0316(7)  .0515(8)  .0385(7)  -.0241(6)  .0084(6)  -.0181(6)
  O5  .0391(8)  .0401(8)  .0449(8)  .0023(6)  .0054(6)  -.0108(6)
  C1  .0280(9)  .0299(9)  .0300(9)  -.0108(8)  -.0014(7)  -.0041(7)
  C2  .0245(9)  .0255(9)  .0242(8)  -.0100(7)  -.0010(7)  -.0022(7)
  C3  .0249(9)  .0273(9)  .0305(9)  -.0087(7)  .0013(7)  -.0030(7)
  C4  .0334(10)  .0277(9)  .0303(9)  -.0081(8)  .0058(8)  -.0089(7)
  C5  .0378(10)  .0324(10)  .0304(9)  -.0148(8)  -.0018(8)  -.0102(8)
  C6  .0264(9)  .0351(10)  .0282(9)  -.0131(8)  -.0016(7)  -.0070(7)
  C7  .0259(9)  .0260(9)  .0233(8)  -.0088(7)  .0000(7)  -.0026(7)
  C8  .0219(9)  .0436(11)  .0317(9)  -.0129(8)  -.0002(7)  -.0134(8)
  C9  .0242(9)  .0445(11)  .0384(10)  -.0128(8)  .0021(8)  -.0166(9)
  C10  .0221(8)  .0301(9)  .0247(8)  -.0084(7)  -.0020(7)  -.0076(7)
  C11  .0297(9)  .0282(9)  .0305(9)  -.0114(8)  -.0009(7)  -.0009(7)
  C12  .0299(10)  .0245(9)  .0386(10)  -.0070(8)  -.0029(8)  -.0051(8)
  C13  .0210(8)  .0314(9)  .0307(9)  -.0088(7)  -.0022(7)  -.0111(7)
  C14  .0301(9)  .0326(10)  .0269(9)  -.0135(8)  .0009(7)  -.0062(7)
  C15  .0301(9)  .0243(9)  .0285(9)  -.0095(7)  -.0009(7)  -.0059(7)
  C16  .0290(10)  .0383(10)  .0410(11)  -.0100(8)  .0033(8)  -.0173(8)
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
  S1 O5 . 1.4270(10)
  yes
  S1 O4 . 1.4280(10)
  yes
  S1 O3 . 1.5730(10)
  yes
  S1 C10 . 1.747(2) yes
  O1 C1 . 1.216(2) yes
  O2 C7 . 1.367(2) yes
  O2 C8 . 1.430(2) yes
  O3 C9 . 1.453(2) yes
  C1 C2 . 1.478(2) yes
  C2 C3 . 1.397(2) no
  C2 C7 . 1.400(2) no
  C3 C4 . 1.382(2) no
  C4 C5 . 1.381(2) no
  C5 C6 . 1.392(2) no
  C6 C7 . 1.391(2) no
  C8 C9 . 1.505(2) yes
  C10 C11 . 1.387(2) no
  C10 C15 . 1.393(2) no
  C11 C12 . 1.391(2) no
  C12 C13 . 1.385(2) no
  C13 C14 . 1.393(2) no
  C13 C16 . 1.513(2) no
  C14 C15 . 1.386(2) no