#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013820.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_2013820
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2004
_journal_volume  60
_journal_page_first  o107
_journal_page_last  o109
_publ_section_title
;
5,5'-Di-tert-butyl-2,2'-dihydroxy-3,3'-methylenedibenzaldehyde and
6,6'-di-tert-butyl-8,8'-methylenebis(spiro[4H-1,3-benzodioxine-2,1'-
cyclohexane])
;
loop_
_publ_author_name
  'Masci, Bernardo'
  'Levi Mortera, Stefano'
  'Seralessandri, Luca'
  'Thu\'ery, Pierre'
_chemical_formula_moiety  'C35 H48 O4'
_chemical_formula_sum  'C35 H48 O4'
_chemical_formula_iupac  'C35 H48 O4'
_chemical_formula_weight  532.73
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  12.7635(10)
_cell_length_b  10.0278(9)
_cell_length_c  23.2629(13)
_cell_angle_alpha  90.00
_cell_angle_beta  91.496(5)
_cell_angle_gamma  90.00
_cell_volume  2976.4(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  100(2)
_exptl_crystal_density_diffrn  1.189
_diffrn_ambient_temperature  100(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
  O1 0.16627(14) 0.55834(16) -0.11191(7) 0.0334(4) Uani d . 1 . . O
  O2 0.27551(13) 0.73692(15) -0.08596(6) 0.0254(4) Uani d . 1 . . O
  O3 0.41987(13) 0.92047(15) 0.10763(6) 0.0271(4) Uani d . 1 . . O
  O4 0.54067(13) 0.87491(16) 0.18227(6) 0.0291(4) Uani d . 1 . . O
  C1 0.11568(19) 0.7044(2) -0.03450(9) 0.0249(5) Uani d . 1 . . C
  C2 0.21211(18) 0.7668(2) -0.04065(9) 0.0225(5) Uani d . 1 . . C
  C3 0.24865(18) 0.8606(2) -0.00088(9) 0.0230(5) Uani d . 1 . . C
  C4 0.18655(19) 0.8897(2) 0.04579(9) 0.0240(5) Uani d . 1 . . C
  H4 0.2110 0.9511 0.0729 0.029 Uiso calc R 1 . . H
  C5 0.08878(19) 0.8302(2) 0.05351(9) 0.0245(5) Uani d . 1 . . C
  C6 0.05557(19) 0.7372(2) 0.01237(9) 0.0266(5) Uani d . 1 . . C
  H6 -0.0090 0.6957 0.0165 0.032 Uiso calc R 1 . . H
  C7 0.0207(2) 0.8616(2) 0.10515(9) 0.0286(6) Uani d . 1 . . C
  C8 0.0209(3) 0.7409(3) 0.14524(12) 0.0624(10) Uani d . 1 . . C
  H8A -0.0100 0.6660 0.1255 0.094 Uiso calc R 1 . . H
  H8B -0.0190 0.7611 0.1786 0.094 Uiso calc R 1 . . H
  H8C 0.0917 0.7198 0.1569 0.094 Uiso calc R 1 . . H
  C9 -0.0911(2) 0.8942(4) 0.08515(13) 0.0609(10) Uani d . 1 . . C
  H9A -0.0904 0.9694 0.0596 0.091 Uiso calc R 1 . . H
  H9B -0.1324 0.9151 0.1179 0.091 Uiso calc R 1 . . H
  H9C -0.1210 0.8187 0.0654 0.091 Uiso calc R 1 . . H
  C10 0.0622(2) 0.9799(3) 0.13991(12) 0.0456(7) Uani d . 1 . . C
  H10A 0.1315 0.9603 0.1545 0.068 Uiso calc R 1 . . H
  H10B 0.0169 0.9966 0.1714 0.068 Uiso calc R 1 . . H
  H10C 0.0643 1.0573 0.1157 0.068 Uiso calc R 1 . . H
  C11 0.0809(2) 0.6003(2) -0.07752(10) 0.0325(6) Uani d . 1 . . C
  H11A 0.0529 0.5240 -0.0574 0.039 Uiso calc R 1 . . H
  H11B 0.0255 0.6365 -0.1022 0.039 Uiso calc R 1 . . H
  C12 0.22567(19) 0.6667(2) -0.13319(9) 0.0283(6) Uani d . 1 . . C
  C13 0.3135(2) 0.6069(2) -0.16699(10) 0.0331(6) Uani d . 1 . . C
  H13A 0.2840 0.5486 -0.1965 0.040 Uiso calc R 1 . . H
  H13B 0.3576 0.5533 -0.1415 0.040 Uiso calc R 1 . . H
  C14 0.3805(2) 0.7139(3) -0.19525(10) 0.0341(6) Uani d . 1 . . C
  H14A 0.4179 0.7643 -0.1656 0.041 Uiso calc R 1 . . H
  H14B 0.4320 0.6712 -0.2191 0.041 Uiso calc R 1 . . H
  C15 0.3136(2) 0.8092(3) -0.23222(10) 0.0392(7) Uani d . 1 . . C
  H15A 0.3574 0.8797 -0.2470 0.047 Uiso calc R 1 . . H
  H15B 0.2828 0.7611 -0.2647 0.047 Uiso calc R 1 . . H
  C16 0.2271(2) 0.8698(3) -0.19672(11) 0.0389(7) Uani d . 1 . . C
  H16A 0.1831 0.9259 -0.2213 0.047 Uiso calc R 1 . . H
  H16B 0.2583 0.9255 -0.1668 0.047 Uiso calc R 1 . . H
  C17 0.1594(2) 0.7634(3) -0.16919(10) 0.0324(6) Uani d . 1 . . C
  H17A 0.1085 0.8060 -0.1450 0.039 Uiso calc R 1 . . H
  H17B 0.1214 0.7144 -0.1990 0.039 Uiso calc R 1 . . H
  C18 0.35272(18) 0.9293(2) -0.00902(9) 0.0250(5) Uani d . 1 . . C
  H18A 0.3596 0.9494 -0.0495 0.030 Uiso calc R 1 . . H
  H18B 0.3523 1.0134 0.0116 0.030 Uiso calc R 1 . . H
  C19 0.44745(19) 0.8499(2) 0.01115(9) 0.0236(5) Uani d . 1 . . C
  C20 0.47819(18) 0.8472(2) 0.06929(9) 0.0242(5) Uani d . 1 . . C
  C21 0.56665(18) 0.7762(2) 0.08793(9) 0.0242(5) Uani d . 1 . . C
  C22 0.62343(19) 0.7048(2) 0.04841(9) 0.0252(5) Uani d . 1 . . C
  H22 0.6814 0.6560 0.0613 0.030 Uiso calc R 1 . . H
  C23 0.59633(19) 0.7038(2) -0.01019(9) 0.0243(5) Uani d . 1 . . C
  C24 0.50765(18) 0.7783(2) -0.02726(9) 0.0236(5) Uani d . 1 . . C
  H24 0.4882 0.7798 -0.0661 0.028 Uiso calc R 1 . . H
  C25 0.66167(18) 0.6231(2) -0.05205(9) 0.0247(5) Uani d . 1 . . C
  C26 0.7762(2) 0.6694(3) -0.04815(12) 0.0468(7) Uani d . 1 . . C
  H26A 0.7799 0.7623 -0.0578 0.070 Uiso calc R 1 . . H
  H26B 0.8169 0.6188 -0.0745 0.070 Uiso calc R 1 . . H
  H26C 0.8033 0.6561 -0.0097 0.070 Uiso calc R 1 . . H
  C27 0.6223(2) 0.6374(3) -0.11444(9) 0.0339(6) Uani d . 1 . . C
  H27A 0.5511 0.6070 -0.1178 0.051 Uiso calc R 1 . . H
  H27B 0.6653 0.5849 -0.1390 0.051 Uiso calc R 1 . . H
  H27C 0.6257 0.7294 -0.1257 0.051 Uiso calc R 1 . . H
  C28 0.6570(2) 0.4756(2) -0.03569(10) 0.0372(7) Uani d . 1 . . C
  H28A 0.6819 0.4645 0.0033 0.056 Uiso calc R 1 . . H
  H28B 0.7003 0.4250 -0.0608 0.056 Uiso calc R 1 . . H
  H28C 0.5860 0.4447 -0.0393 0.056 Uiso calc R 1 . . H
  C29 0.5994(2) 0.7797(2) 0.15068(9) 0.0297(6) Uani d . 1 . . C
  H29A 0.5898 0.6919 0.1672 0.036 Uiso calc R 1 . . H
  H29B 0.6733 0.8016 0.1541 0.036 Uiso calc R 1 . . H
  C30 0.43254(19) 0.8772(2) 0.16626(9) 0.0266(5) Uani d . 1 . . C
  C31 0.3838(2) 0.9826(2) 0.20331(10) 0.0316(6) Uani d . 1 . . C
  H31A 0.3128 1.0000 0.1893 0.038 Uiso calc R 1 . . H
  H31B 0.4234 1.0647 0.2003 0.038 Uiso calc R 1 . . H
  C32 0.3814(2) 0.9400(3) 0.26660(10) 0.0374(6) Uani d . 1 . . C
  H32A 0.4525 0.9364 0.2823 0.045 Uiso calc R 1 . . H
  H32B 0.3432 1.0060 0.2882 0.045 Uiso calc R 1 . . H
  C33 0.3296(2) 0.8040(3) 0.27383(10) 0.0412(7) Uani d . 1 . . C
  H33A 0.2558 0.8105 0.2633 0.049 Uiso calc R 1 . . H
  H33B 0.3353 0.7772 0.3139 0.049 Uiso calc R 1 . . H
  C34 0.3811(2) 0.6987(3) 0.23651(10) 0.0362(6) Uani d . 1 . . C
  H34A 0.3440 0.6148 0.2400 0.043 Uiso calc R 1 . . H
  H34B 0.4530 0.6851 0.2498 0.043 Uiso calc R 1 . . H
  C35 0.3794(2) 0.7425(2) 0.17354(10) 0.0310(6) Uani d . 1 . . C
  H35A 0.4150 0.6762 0.1508 0.037 Uiso calc R 1 . . H
  H35B 0.3074 0.7482 0.1594 0.037 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
  O1 0.0343(11) 0.0309(9) 0.0354(9) -0.0073(8) 0.0086(8) -0.0078(7)
  O2 0.0250(9) 0.0301(9) 0.0212(7) -0.0013(7) 0.0008(7) -0.0037(7)
  O3 0.0287(10) 0.0291(9) 0.0237(8) 0.0031(7) 0.0010(7) -0.0002(7)
  O4 0.0263(10) 0.0336(9) 0.0271(8) 0.0022(8) -0.0033(7) -0.0042(7)
  C1 0.0280(14) 0.0231(12) 0.0237(11) -0.0008(10) 0.0011(10) 0.0001(9)
  C2 0.0229(13) 0.0224(12) 0.0224(11) 0.0023(10) 0.0032(9) 0.0009(9)
  C3 0.0248(14) 0.0201(11) 0.0240(11) 0.0022(10) -0.0036(10) 0.0016(9)
  C4 0.0276(14) 0.0207(11) 0.0234(11) 0.0023(10) -0.0047(10) -0.0018(9)
  C5 0.0241(14) 0.0243(12) 0.0250(11) 0.0006(11) -0.0006(10) 0.0005(10)
  C6 0.0235(14) 0.0284(13) 0.0280(12) -0.0030(11) 0.0012(10) 0.0010(10)
  C7 0.0285(15) 0.0320(13) 0.0252(12) -0.0001(11) 0.0023(10) -0.0020(10)
  C8 0.100(3) 0.0462(18) 0.0427(17) 0.0051(19) 0.0346(18) 0.0069(14)
  C9 0.0315(18) 0.099(3) 0.0517(17) 0.0113(18) -0.0005(14) -0.0370(18)
  C10 0.0392(18) 0.0531(18) 0.0452(16) -0.0064(15) 0.0109(13) -0.0180(14)
  C11 0.0299(15) 0.0358(14) 0.0321(12) -0.0064(12) 0.0068(11) -0.0082(11)
  C12 0.0290(15) 0.0302(13) 0.0258(12) -0.0052(11) -0.0005(10) -0.0061(10)
  C13 0.0333(16) 0.0354(14) 0.0308(13) 0.0033(12) 0.0032(11) -0.0085(11)
  C14 0.0292(15) 0.0482(16) 0.0250(12) 0.0061(12) 0.0024(10) -0.0019(11)
  C15 0.0322(16) 0.0588(18) 0.0266(12) 0.0039(14) 0.0016(11) 0.0069(12)
  C16 0.0360(17) 0.0488(16) 0.0319(13) 0.0127(13) 0.0026(12) 0.0104(12)
  C17 0.0261(14) 0.0461(15) 0.0250(12) 0.0016(12) 0.0000(10) -0.0002(11)
  C18 0.0241(14) 0.0243(12) 0.0265(12) -0.0011(10) -0.0006(10) 0.0003(10)
  C19 0.0224(13) 0.0217(12) 0.0266(11) -0.0043(10) 0.0001(10) 0.0013(10)
  C20 0.0242(14) 0.0210(12) 0.0274(12) -0.0016(10) 0.0019(10) -0.0005(9)
  C21 0.0237(14) 0.0243(12) 0.0246(11) -0.0030(10) -0.0009(10) 0.0017(10)
  C22 0.0235(14) 0.0233(12) 0.0288(12) 0.0015(10) 0.0011(10) 0.0013(10)
  C23 0.0234(13) 0.0216(12) 0.0280(12) -0.0047(10) 0.0006(10) 0.0009(9)
  C24 0.0225(13) 0.0247(12) 0.0235(11) -0.0020(10) -0.0002(10) -0.0003(10)
  C25 0.0201(13) 0.0273(12) 0.0270(12) -0.0009(10) 0.0027(10) -0.0004(10)
  C26 0.0294(16) 0.0586(19) 0.0530(17) -0.0065(14) 0.0092(13) -0.0207(15)
  C27 0.0392(17) 0.0357(14) 0.0271(12) 0.0062(12) 0.0053(11) 0.0013(11)
  C28 0.0498(19) 0.0313(14) 0.0305(13) 0.0052(13) 0.0007(12) 0.0008(11)
  C29 0.0302(15) 0.0336(14) 0.0253(12) 0.0036(11) -0.0005(10) -0.0007(10)
  C30 0.0254(14) 0.0316(13) 0.0226(11) 0.0004(11) -0.0019(10) 0.0012(10)
  C31 0.0324(16) 0.0323(13) 0.0301(13) 0.0042(12) -0.0015(11) -0.0056(11)
  C32 0.0371(17) 0.0468(16) 0.0285(13) 0.0059(13) 0.0021(11) -0.0076(12)
  C33 0.0428(18) 0.0532(17) 0.0277(13) -0.0014(14) 0.0055(12) 0.0004(12)
  C34 0.0438(17) 0.0376(15) 0.0272(12) -0.0048(13) 0.0004(11) 0.0024(11)
  C35 0.0337(16) 0.0316(13) 0.0278(12) -0.0014(11) 0.0002(11) -0.0007(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
  O1 C12 . 1.422(3) ?
  O1 C11 . 1.432(3) ?
  O2 C2 . 1.379(3) ?
  O2 C12 . 1.439(3) ?
  O3 C20 . 1.387(3) ?
  O3 C30 . 1.436(3) ?
  O4 C30 . 1.420(3) ?
  O4 C29 . 1.430(3) ?
  C1 C6 . 1.389(3) ?
  C1 C2 . 1.392(3) ?
  C1 C11 . 1.505(3) ?
  C2 C3 . 1.391(3) ?
  C3 C4 . 1.392(3) ?
  C3 C18 . 1.513(3) ?
  C4 C5 . 1.399(3) ?
  C4 H4 . 0.9300 ?
  C5 C6 . 1.395(3) ?
  C5 C7 . 1.534(3) ?
  C6 H6 . 0.9300 ?
  C7 C10 . 1.523(3) ?
  C7 C9 . 1.525(4) ?
  C7 C8 . 1.528(4) ?
  C8 H8A . 0.9600 ?
  C8 H8B . 0.9600 ?
  C8 H8C . 0.9600 ?
  C9 H9A . 0.9600 ?
  C9 H9B . 0.9600 ?
  C9 H9C . 0.9600 ?
  C10 H10A . 0.9600 ?
  C10 H10B . 0.9600 ?
  C10 H10C . 0.9600 ?
  C11 H11A . 0.9700 ?
  C11 H11B . 0.9700 ?
  C12 C13 . 1.510(3) ?
  C12 C17 . 1.523(3) ?
  C13 C14 . 1.531(4) ?
  C13 H13A . 0.9700 ?
  C13 H13B . 0.9700 ?
  C14 C15 . 1.531(3) ?
  C14 H14A . 0.9700 ?
  C14 H14B . 0.9700 ?
  C15 C16 . 1.522(4) ?
  C15 H15A . 0.9700 ?
  C15 H15B . 0.9700 ?
  C16 C17 . 1.524(4) ?
  C16 H16A . 0.9700 ?
  C16 H16B . 0.9700 ?
  C17 H17A . 0.9700 ?
  C17 H17B . 0.9700 ?
  C18 C19 . 1.512(3) ?
  C18 H18A . 0.9700 ?
  C18 H18B . 0.9700 ?
  C19 C24 . 1.393(3) ?
  C19 C20 . 1.399(3) ?
  C20 C21 . 1.395(3) ?
  C21 C22 . 1.385(3) ?
  C21 C29 . 1.508(3) ?
  C22 C23 . 1.398(3) ?
  C22 H22 . 0.9300 ?
  C23 C24 . 1.404(3) ?
  C23 C25 . 1.530(3) ?
  C24 H24 . 0.9300 ?
  C25 C28 . 1.529(3) ?
  C25 C27 . 1.530(3) ?
  C25 C26 . 1.534(3) ?
  C26 H26A . 0.9600 ?
  C26 H26B . 0.9600 ?
  C26 H26C . 0.9600 ?
  C27 H27A . 0.9600 ?
  C27 H27B . 0.9600 ?
  C27 H27C . 0.9600 ?
  C28 H28A . 0.9600 ?
  C28 H28B . 0.9600 ?
  C28 H28C . 0.9600 ?
  C29 H29A . 0.9700 ?
  C29 H29B . 0.9700 ?
  C30 C31 . 1.509(3) ?
  C30 C35 . 1.523(3) ?
  C31 C32 . 1.534(3) ?
  C31 H31A . 0.9700 ?
  C31 H31B . 0.9700 ?
  C32 C33 . 1.526(4) ?
  C32 H32A . 0.9700 ?
  C32 H32B . 0.9700 ?
  C33 C34 . 1.526(4) ?
  C33 H33A . 0.9700 ?
  C33 H33B . 0.9700 ?
  C34 C35 . 1.529(3) ?
  C34 H34A . 0.9700 ?
  C34 H34B . 0.9700 ?
  C35 H35A . 0.9700 ?
  C35 H35B . 0.9700 ?