data_2012687
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o301
_journal_page_last  o304
_publ_section_title
;
Three isomeric bis(methoxycarbonyl)[2.2]paracyclophanes
;
loop_
_publ_author_name
  'Jones, Peter G.'
  'Hillmer, J\"org'
  'Hopf, Henning'
_chemical_formula_moiety  'C20 H20 O4'
_chemical_formula_sum  'C20 H20 O4'
_chemical_formula_weight  324.36
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
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  8.699(2)
_cell_length_b  11.790(3)
_cell_length_c  7.628(2)
_cell_angle_alpha  90
_cell_angle_beta  91.90(2)
_cell_angle_gamma  90
_cell_volume  781.9(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  178(2)
_exptl_crystal_density_diffrn  1.378
_diffrn_ambient_temperature  178(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 0.74393(18) 0.64368(14) 0.3711(2) 0.0283(4) Uani d . 1 . . C
  H1A 0.8518 0.6268 0.4077 0.034 Uiso calc R 1 . . H
  H1B 0.7392 0.7236 0.3316 0.034 Uiso calc R 1 . . H
  C2 0.30567(19) 0.43655(14) 0.7880(2) 0.0297(4) Uani d . 1 . . C
  H2A 0.2129 0.4734 0.8337 0.036 Uiso calc R 1 . . H
  H2B 0.3528 0.3900 0.8834 0.036 Uiso calc R 1 . . H
  C3 0.41881(18) 0.52714(13) 0.7357(2) 0.0255(3) Uani d . 1 . . C
  C4 0.38195(17) 0.62310(13) 0.6326(2) 0.0242(3) Uani d . 1 . . C
  C5 0.49389(18) 0.67294(13) 0.5290(2) 0.0247(3) Uani d . 1 . . C
  H5 0.4679 0.7374 0.4594 0.030 Uiso calc R 1 . . H
  C6 0.64258(17) 0.62919(12) 0.5270(2) 0.0240(3) Uani d . 1 . . C
  C7 0.68551(18) 0.55385(13) 0.6608(2) 0.0263(3) Uani d . 1 . . C
  H7 0.7911 0.5364 0.6819 0.032 Uiso calc R 1 . . H
  C8 0.57554(18) 0.50420(13) 0.7634(2) 0.0271(4) Uani d . 1 . . C
  H8 0.6072 0.4535 0.8544 0.032 Uiso calc R 1 . . H
  C9 0.22073(18) 0.66526(14) 0.6167(2) 0.0277(4) Uani d . 1 . . C
  C10 0.0661(2) 0.82925(16) 0.5719(3) 0.0384(4) Uani d . 1 . . C
  H10A 0.0088 0.8051 0.4655 0.046 Uiso calc R 1 . . H
  H10B 0.0778 0.9119 0.5710 0.046 Uiso calc R 1 . . H
  H10C 0.0098 0.8064 0.6753 0.046 Uiso calc R 1 . . H
  O1 0.10599(14) 0.61052(11) 0.6380(2) 0.0470(4) Uani d . 1 . . O
  O2 0.21601(13) 0.77660(10) 0.57744(18) 0.0362(3) Uani d . 1 . . O
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 0.0257(7) 0.0258(8) 0.0334(9) -0.0040(6) 0.0033(6) 0.0025(6)
  C2 0.0335(8) 0.0266(8) 0.0295(8) -0.0010(6) 0.0076(7) 0.0019(7)
  C3 0.0302(8) 0.0255(8) 0.0210(7) -0.0025(6) 0.0041(6) -0.0042(6)
  C4 0.0255(7) 0.0223(7) 0.0248(8) -0.0001(6) 0.0008(6) -0.0053(6)
  C5 0.0275(7) 0.0198(7) 0.0267(8) -0.0010(6) -0.0016(6) -0.0019(6)
  C6 0.0237(7) 0.0207(7) 0.0274(8) -0.0042(6) -0.0009(6) -0.0043(6)
  C7 0.0250(7) 0.0260(8) 0.0276(8) -0.0007(6) -0.0036(6) -0.0051(6)
  C8 0.0326(8) 0.0262(8) 0.0223(8) 0.0015(6) -0.0025(6) -0.0018(6)
  C9 0.0272(8) 0.0256(8) 0.0302(8) 0.0004(6) 0.0031(6) -0.0046(6)
  C10 0.0310(9) 0.0329(9) 0.0516(11) 0.0085(7) 0.0052(8) -0.0002(8)
  O1 0.0272(6) 0.0337(7) 0.0804(11) -0.0022(5) 0.0050(6) 0.0044(7)
  O2 0.0268(6) 0.0263(6) 0.0560(8) 0.0043(5) 0.0053(5) 0.0018(5)
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 C6 . 1.513(2) ?
  C1 C2 3_666 1.587(2) n
  C1 H1A . 0.9900 ?
  C1 H1B . 0.9900 ?
  C2 C3 . 1.515(2) ?
  C2 H2A . 0.9900 ?
  C2 H2B . 0.9900 ?
  C3 C8 . 1.399(2) ?
  C3 C4 . 1.409(2) ?
  C4 C5 . 1.403(2) ?
  C4 C9 . 1.489(2) ?
  C5 C6 . 1.393(2) ?
  C5 H5 . 0.9500 ?
  C6 C7 . 1.395(2) ?
  C7 C8 . 1.385(2) ?
  C7 H7 . 0.9500 ?
  C8 H8 . 0.9500 ?
  C9 O1 . 1.204(2) ?
  C9 O2 . 1.347(2) ?
  C10 O2 . 1.444(2) ?
  C10 H10A . 0.9800 ?
  C10 H10B . 0.9800 ?
  C10 H10C . 0.9800 ?