#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006268.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_2006268
loop_
_publ_author_name
'Suh, Il-Hwan'
'Choi, Sungjo'
'Lewis, David E.'
'Jensen, William P. '
_publ_section_title
;
Two Related Benzylcamphor Dimers
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              963
_journal_page_last               967
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C34 H42 O2'
_chemical_formula_sum            'C34 H42 O2'
_chemical_formula_weight         482.70
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 101.012(17)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   13.453(3)
_cell_length_b                   10.1847(16)
_cell_length_c                   10.2639(18)
_cell_measurement_temperature    293
_cell_volume                     1380.4(4)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.161
_refine_ls_R_factor_obs          .080
_refine_ls_wR_factor_obs         .067
_[local]_cod_cif_authors_sg_H-M  'P 21'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2006268
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
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
_atom_site_aniso_type_symbol
O1 .050(5) .081(6) .043(4) -.022(5) .001(3) -.006(5) O
O2 .088(6) .082(7) .033(4) -.034(6) .010(4) -.013(5) O
C1 .066(7) .041(6) .029(5) -.007(6) -.001(5) .002(6) C
C2 .041(6) .042(7) .030(5) -.004(5) .001(4) -.002(5) C
C3 .050(7) .050(7) .025(5) -.002(6) -.006(5) .003(5) C
C4 .043(7) .054(8) .022(5) -.020(6) -.002(5) -.003(5) C
C5 .061(7) .034(6) .031(5) -.004(6) .003(5) -.007(5) C
C6 .064(8) .052(8) .038(6) .016(7) -.013(5) .003(6) C
C7 .086(9) .033(6) .031(6) .002(6) -.007(5) .002(5) C
C8 .064(7) .051(7) .016(4) -.022(7) -.003(4) -.003(5) C
C9 .053(6) .041(6) .028(5) .000(6) -.007(4) -.007(5) C
C10 .058(7) .057(8) .035(6) .005(6) -.017(5) -.008(6) C
C11 .072(8) .065(8) .038(6) -.025(7) -.023(5) -.003(6) C
C12 .078(8) .082(9) .022(5) .003(8) .015(5) -.007(7) C
C13 .054(6) .043(7) .029(5) -.007(6) -.008(5) -.005(5) C
C14 .027(5) .050(7) .034(6) -.005(6) -.007(4) .003(5) C
C15 .036(6) .047(7) .047(6) -.009(5) .005(5) -.011(6) C
C16 .044(6) .097(11) .034(6) .001(7) -.012(5) -.012(7) C
C17 .058(8) .118(13) .081(9) -.014(9) -.021(7) -.041(9) C
C18 .071(8) .061(9) .054(7) -.019(7) .020(6) .002(7) C
C19 .106(10) .036(7) .053(7) -.013(7) .009(7) -.018(6) C
C20 .22(2) .052(10) .074(10) .036(12) -.026(11) -.006(8) C
C21 .150(14) .064(10) .071(9) -.031(10) -.005(9) -.021(8) C
C22 .098(10) .083(11) .038(6) -.014(8) .009(6) -.025(7) C
C23 .049(7) .050(7) .026(5) .013(6) -.011(5) -.001(5) C
C24 .061(8) .053(8) .044(6) -.001(7) -.013(6) .003(6) C
C25 .113(11) .058(9) .025(6) .034(9) -.019(6) .005(6) C
C26 .092(10) .097(12) .037(7) .047(10) -.020(7) -.012(8) C
C27 .063(8) .128(14) .049(7) .044(9) -.013(6) -.023(9) C
C28 .069(8) .082(10) .039(6) .026(8) -.002(6) -.009(7) C
C29 .055(7) .051(7) .023(5) -.006(6) -.011(5) .000(5) C
C30 .051(6) .058(8) .029(5) .005(6) -.015(5) .002(6) C
C31 .133(11) .039(7) .036(6) .024(10) -.007(7) .001(6) C
C32 .093(10) .077(10) .037(7) .041(10) -.020(7) -.012(8) C
C33 .073(9) .110(12) .038(7) .018(10) .003(6) -.030(8) C
C34 .044(6) .083(9) .030(6) .006(7) .004(5) -.008(6) C
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_type_symbol
O1 .1687(5) .75770 .2636(6) .059(5) Uij ? . O
O2 .3309(6) .6787(9) -.2628(6) .068(5) Uij ? . O
C1 .1915(8) .6782(14) -.0440(8) .046(6) Uij ? . C
C2 .2938(7) .7434(13) .0314(8) .038(6) Uij ? . C
C3 .2749(7) .8583(13) .1195(9) .043(6) Uij ? . C
C4 .2274(8) .8419(14) .2441(9) .041(6) Uij ? . C
C5 .2683(7) .9554(13) .3336(8) .043(6) Uij ? . C
C6 .2263(8) 1.0809(15) .2544(10) .055(7) Uij ? . C
C7 .2984(8) 1.0914(13) .1507(9) .053(7) Uij ? . C
C8 .3543(7) .9644(15) .1657(8) .045(6) Uij ? . C
C9 .3796(7) .9495(14) .3233(8) .043(6) Uij ? . C
C10 .4345(8) .8227(14) .3745(9) .053(7) Uij ? . C
C11 .4440(8) 1.0636(15) .3906(9) .063(7) Uij ? . C
C12 .2428(8) .9473(16) .4748(8) .060(8) Uij ? . C
C13 .2141(7) .5721(14) -.1423(9) .044(6) Uij ? . C
C14 .2615(7) .6048(14) -.2592(9) .039(6) Uij ? . C
C15 .2097(7) .5186(13) -.3736(9) .044(6) Uij ? . C
C16 .1071(8) .5916(15) -.4130(9) .061(8) Uij ? . C
C17 .0474(8) .5549(18) -.3055(12) .090(9) Uij ? . C
C18 .1284(9) .4770(16) -.2044(11) .061(8) Uij ? . C
C19 .1825(10) .4011(14) -.3029(11) .066(8) Uij ? . C
C20 .2719(14) .3223(17) -.2348(14) .124(14) Uij ? . C
C21 .1022(11) .3066(16) -.3936(12) .098(11) Uij ? . C
C22 .2658(9) .5031(15) -.4870(9) .074(8) Uij ? . C
C23 .1188(7) .7847(14) -.1037(9) .044(6) Uij ? . C
C24 .1411(8) .8741(14) -.1985(10) .056(7) Uij ? . C
C25 .0754(10) .9715(16) -.2506(9) .070(8) Uij ? . C
C26 -.0192(10) .9760(18) -.2140(10) .080(10) Uij ? . C
C27 -.0425(9) .8883(19) -.1214(11) .083(10) Uij ? . C
C28 .0240(9) .7928(15) -.0652(9) .065(8) Uij ? . C
C29 .3672(8) .6376(14) .0968(9) .045(6) Uij ? . C
C30 .3382(8) .5414(15) .1806(9) .049(6) Uij ? . C
C31 .4098(11) .4487(16) .2378(10) .073(9) Uij ? . C
C32 .5031(10) .4442(18) .2137(10) .073(9) Uij ? . C
C33 .5359(9) .5412(19) .1335(10) .075(9) Uij ? . C
C34 .4635(8) .6355(15) .0741(9) .053(7) Uij ? . C
H1 .161 .632 .033 .06(2) Uiso ? . H
H2 .329 .787 -.046 .05(5) Uiso ? . H
H3 .217 .915 .054 .05(5) Uiso ? . H
H6A .233 1.168 .316 .06(4) Uiso ? . H
H6B .149 1.072 .203 .06(2) Uiso ? . H
H7A .348 1.176 .176 .06(3) Uiso ? . H
H7B .255 1.110 .052 .06(5) Uiso ? . H
H8 .420 .963 .121 .06(2) Uiso ? . H
H10A .505 .813 .338 .06(3) Uiso ? . H
H10B .447 .831 .481 .06(4) Uiso ? . H
H10C .390 .738 .338 .06(6) Uiso ? . H
H11A .502 1.094 .337 .07(5) Uiso ? . H
H11B .471 1.050 .497 .07(12) Uiso ? . H
H11C .389 1.144 .365 .07(5) Uiso ? . H
H12A .266 .850 .504 .07(4) Uiso ? . H
H12B .164 .957 .481 .07(3) Uiso ? . H
H12C .279 1.019 .550 .07(5) Uiso ? . H
H13 .266 .507 -.081 .05(3) Uiso ? . H
H16A .123 .695 -.421 .07(3) Uiso ? . H
H16B .069 .567 -.515 .1(2) Uiso ? . H
H17A .023 .651 -.263 .1(6) Uiso ? . H
H17B -.019 .506 -.350 .10(5) Uiso ? . H
H18 .091 .417 -.141 .07(7) Uiso ? . H
H20A .334 .382 -.187 .12(3) Uiso ? . H
H20B .301 .267 -.313 .1(2) Uiso ? . H
H20C .249 .251 -.169 .12(7) Uiso ? . H
H21A .136 .232 -.448 .10(18) Uiso ? . H
H21B .047 .361 -.466 .10(11) Uiso ? . H
H21C .058 .258 -.332 .10(6) Uiso ? . H
H22A .273 .607 -.508 .08(5) Uiso ? . H
H22B .230 .445 -.571 .08(4) Uiso ? . H
H22C .341 .463 -.455 .08(5) Uiso ? . H
H24 .212 .866 -.230 .06(3) Uiso ? . H
H25 .091 1.044 -.322 .08(4) Uiso ? . H
H26 -.073 1.052 -.254 .09(3) Uiso ? . H
H27 -.116 .889 -.097 .09(4) Uiso ? . H
H28 .005 .722 .003 .07(4) Uiso ? . H
H30 .262 .544 .203 .06(3) Uiso ? . H
H31 .388 .380 .307 .08(3) Uiso ? . H
H32 .553 .367 .256 .08(3) Uiso ? . H
H33 .612 .537 .113 .08(3) Uiso ? . H
H34 .487 .713 .014 .06(4) Uiso ? . H
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
O1 C4 . . 1.208(12) y
O2 C14 . . 1.206(14) y
C1 C2 . . 1.590(14) y
C1 C13 . . 1.547(17) y
C1 C23 . . 1.510(17) n
C2 C3 . . 1.530(17) y
C2 C29 . . 1.528(17) n
C3 C4 . . 1.543(14) y
C3 C8 . . 1.531(17) y
C4 C5 . . 1.514(16) y
C5 C6 . . 1.561(18) y
C5 C9 . . 1.522(13) y
C5 C12 . . 1.554(12) n
C6 C7 . . 1.575(16) y
C7 C8 . . 1.489(19) y
C8 C9 . . 1.596(12) y
C9 C10 . . 1.531(18) n
C9 C11 . . 1.533(17) n
C13 C14 . . 1.500(14) y
C13 C18 . . 1.547(17) y
C14 C15 . . 1.524(15) y
C15 C16 . . 1.552(16) y
C15 C19 . . 1.480(18) y
C15 C22 . . 1.512(14) n
C16 C17 . . 1.530(18) y
C17 C18 . . 1.570(19) y
C18 C19 . . 1.559(18) y
C19 C20 . . 1.50(2) n
C19 C21 . . 1.605(18) n
C23 C24 . . 1.407(18) n
C23 C28 . . 1.408(16) n
C24 C25 . . 1.368(19) n
C25 C26 . . 1.39(2) n
C26 C27 . . 1.38(2) n
C27 C28 . . 1.37(2) n
C29 C30 . . 1.407(18) n
C29 C34 . . 1.359(15) n
C30 C31 . . 1.395(18) n
C31 C32 . . 1.33(2) n
C32 C33 . . 1.41(3) n
C33 C34 . . 1.42(2) no