##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section E. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section E, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_global
_audit_creation_method     SHELXL-97
_journal_date_recd_electronic     2011-12-28
_journal_date_accepted     2012-01-26
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2012
_journal_volume     68
_journal_issue      3
_journal_page_first     o579
_journal_page_last     o579
_journal_paper_category     QO
_journal_paper_doi     10.1107/S1600536812003571
_journal_coeditor_code     IS5043
_publ_contact_author_name     'Prof Akira Uchida'
_publ_contact_author_address
;
Department of Biomolecular Science
Faculty of Science
Toho University
Miyama 2-2-1
Funabashi
Chiba 274-8510
Japan
;
_publ_contact_author_email     auchida@biomol.sci.toho-u.ac.jp
_publ_contact_author_fax     '+8147-472-7601'
_publ_contact_author_phone     '+8147-472-7609'
_publ_section_title
;\
(1<i>R</i>*,2<i>S</i>*,4<i>S</i>*,5<i>R</i>*)-Cyclohexane-1,2:4,5-\
tetracarboxylic dianhydride
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Uchida, Akira' ?
;
Department of Biomolecular Science
Faculty of Science
Toho University
2-2-1 Miyama
Funabashi
Chiba 274-8510
Japan
;
    'Hasegawa, Masatoshi' ?
;
Department of Chemistry
Faculty of Science
Toho University
2-2-1 Miyama
Funabashi
Chiba 274-8510
Japan
;
    'Takezawa, Eiichiro' ?
;
Department of Research and Development
Gas Chemical Division
Iwatani Industrial Gases Corporation Ltd
10 Otakasu-cho
Amagasaki
Hyogo 660-0842
Japan
;
    'Yamaguchi, Shinya' ?
;
Department of Research and Development
Gas Chemical Division
Iwatani Industrial Gases Corporation Ltd
10 Otakasu-cho
Amagasaki
Hyogo 660-0842
Japan
;
    'Ishikawa, Atsushi' ?
;
Department of Research and Development
Gas Chemical Division
Iwatani Industrial Gases Corporation Ltd
10 Otakasu-cho
Amagasaki
Hyogo 660-0842
Japan
;
    'Kagayama, Takashi' ?
;
Department of Research and Development
Gas Chemical Division
Iwatani Industrial Gases Corporation Ltd
10 Otakasu-cho
Amagasaki
Hyogo 660-0842
Japan
;
data_I
_chemical_name_systematic
;
(1<i>R</i>*,3<i>R</i>*,7<i>S</i>*,9<i>S</i>*)-
5,11-dioxatricyclo[7.3.0.0^3,7^]dodecane-4,6,10,12-tetrone
;
_chemical_name_common
;
(1<i>R</i>*,2<i>S</i>*,4<i>S</i>*,5<i>R</i>*)-Cyclohexane-1,2:4,5-
tetracarboxylic dianhydride
;
_chemical_formula_moiety     'C10 H8 O6'
_chemical_formula_sum     'C10 H8 O6'
_chemical_formula_iupac     'C10 H8 O6'
_chemical_formula_weight     224.16
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21 /c'
_symmetry_space_group_name_Hall     '-P 2ybc'
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     12.167(2)
_cell_length_b     7.1380(14)
_cell_length_c     10.626(2)
_cell_angle_alpha     90.00
_cell_angle_beta     90.12(3)
_cell_angle_gamma     90.00
_cell_volume     922.8(3)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     3549
_cell_measurement_theta_min     2.54
_cell_measurement_theta_max     28.26
_cell_measurement_temperature     296(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colorless
_exptl_crystal_size_max     0.51
_exptl_crystal_size_mid     0.42
_exptl_crystal_size_min     0.42
_exptl_crystal_density_diffrn     1.613
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     464
_exptl_absorpt_coefficient_mu     0.137
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.9336
_exptl_absorpt_correction_T_max     0.9449
_exptl_special_details     ?
_diffrn_ambient_temperature     296(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type
;
Bruker APEXII CCD area-detector
;
_diffrn_measurement_method     '\f and \w scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     6648
_diffrn_reflns_av_R_equivalents     0.0261
_diffrn_reflns_av_sigmaI/netI     0.0258
_diffrn_reflns_theta_min     3.31
_diffrn_reflns_theta_max     28.28
_diffrn_reflns_theta_full     28.28
_diffrn_measured_fraction_theta_max     0.999
_diffrn_measured_fraction_theta_full     0.999
_diffrn_reflns_limit_h_min     -16
_diffrn_reflns_limit_h_max     16
_diffrn_reflns_limit_k_min     -9
_diffrn_reflns_limit_k_max     9
_diffrn_reflns_limit_l_min     -7
_diffrn_reflns_limit_l_max     14
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     0
_refine_special_details
;
Refinement of <i>F</i>^2^ against ALL reflections. The weighted <i>R</i>-factor
<i>wR</i> and goodness of fit <i>S</i> are based on <i>F</i>^2^, conventional
<i>R</i>-factors <i>R</i> are based on <i>F</i>, with <i>F</i> set to zero for
negative <i>F</i>^2^. The threshold expression of <i>F</i>^2^ >
\s(<i>F</i>^2^) is used only for calculating <i>R</i>-factors(gt) <i>etc</i>.
and is not relevant to the choice of reflections for refinement.
<i>R</i>-factors based on <i>F</i>^2^ are statistically about twice as large
as those based on <i>F</i>, and <i>R</i>- factors based on ALL data will be
even larger.
;
_reflns_number_total     2285
_reflns_number_gt     2015
_reflns_threshold_expression     I>2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0495
_refine_ls_R_factor_gt     0.0452
_refine_ls_wR_factor_gt     0.1335
_refine_ls_wR_factor_ref     0.1396
_refine_ls_goodness_of_fit_ref     0.996
_refine_ls_restrained_S_all     0.996
_refine_ls_number_reflns     2285
_refine_ls_number_parameters     146
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[\s^2^(Fo^2^)+(0.0954P)^2^+0.1210P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.301
_refine_diff_density_min     -0.184
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_extinction_coef     0.057(8)
_refine_ls_extinction_expression
                                  'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^'
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0033 0.0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'APEX2 (Bruker, 2007)'
_computing_cell_refinement     'SAINT-Plus (Bruker, 2007)'
_computing_data_reduction     'SAINT-Plus (Bruker, 2007)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics
;
PLATON (Spek, 2009) and ORTEPIII (Burnett & Johnson, 1996)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
loop_
    _atom_site_type_symbol
    _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_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    O O1 1.05049(8) -0.0274(2) 0.67601(13) 0.0712(4) Uani d . 1 1 . .
    O O2 0.97350(9) 0.22073(16) 0.58580(11) 0.0583(3) Uani d . 1 1 . .
    O O3 0.85376(13) 0.43198(17) 0.50962(13) 0.0773(4) Uani d . 1 1 . .
    O O4 0.54696(9) 0.16073(17) 0.83493(12) 0.0642(3) Uani d . 1 1 . .
    O O5 0.61479(8) -0.12795(16) 0.85526(9) 0.0504(3) Uani d . 1 1 . .
    O O6 0.68964(10) -0.40914(17) 0.82316(12) 0.0662(4) Uani d . 1 1 . .
    C C1 0.85268(9) 0.02100(17) 0.69704(11) 0.0371(3) Uani d . 1 1 . .
    H H1 0.8492 0.0003 0.7881 0.045 Uiso calc R 1 1 . .
    C C2 0.79051(10) 0.20009(16) 0.66127(11) 0.0382(3) Uani d . 1 1 . .
    H H2 0.7781 0.2748 0.7373 0.046 Uiso calc R 1 1 . .
    C C3 0.68030(11) 0.16836(17) 0.59459(13) 0.0439(3) Uani d . 1 1 . .
    H H3A 0.6350 0.2794 0.6032 0.053 Uiso calc R 1 1 . .
    H H3B 0.6930 0.1473 0.5056 0.053 Uiso calc R 1 1 . .
    C C4 0.62021(9) 0.00055(17) 0.65005(11) 0.0374(3) Uani d . 1 1 . .
    H H4 0.5530 -0.0204 0.6010 0.045 Uiso calc R 1 1 . .
    C C5 0.68715(10) -0.18238(16) 0.65113(11) 0.0363(3) Uani d . 1 1 . .
    H H5 0.6573 -0.2689 0.5881 0.044 Uiso calc R 1 1 . .
    C C6 0.80993(10) -0.15105(16) 0.62629(12) 0.0401(3) Uani d . 1 1 . .
    H H6A 0.8509 -0.2608 0.6528 0.048 Uiso calc R 1 1 . .
    H H6B 0.8216 -0.1342 0.5367 0.048 Uiso calc R 1 1 . .
    C C7 0.96943(10) 0.0603(2) 0.65718(13) 0.0479(3) Uani d . 1 1 . .
    C C8 0.86994(13) 0.3023(2) 0.57707(14) 0.0508(4) Uani d . 1 1 . .
    C C9 0.58864(9) 0.0285(2) 0.78582(13) 0.0431(3) Uani d . 1 1 . .
    C C10 0.66715(10) -0.2597(2) 0.78074(13) 0.0434(3) Uani d . 1 1 . .
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 0.0325(5) 0.0985(10) 0.0825(9) 0.0007(5) -0.0011(5) 0.0044(7)
    O2 0.0524(6) 0.0621(7) 0.0605(7) -0.0161(5) 0.0189(5) -0.0008(5)
    O3 0.1034(10) 0.0551(7) 0.0736(8) -0.0151(7) 0.0130(7) 0.0214(6)
    O4 0.0493(6) 0.0756(8) 0.0679(7) 0.0162(5) 0.0054(5) -0.0189(6)
    O5 0.0465(5) 0.0679(7) 0.0369(5) 0.0015(4) 0.0045(4) 0.0062(4)
    O6 0.0716(7) 0.0576(7) 0.0694(7) 0.0034(5) 0.0005(6) 0.0278(6)
    C1 0.0332(5) 0.0456(6) 0.0326(5) -0.0024(4) 0.0015(4) 0.0029(5)
    C2 0.0437(6) 0.0349(6) 0.0359(6) -0.0044(4) 0.0042(5) -0.0022(4)
    C3 0.0494(7) 0.0388(6) 0.0436(7) 0.0024(5) -0.0066(5) 0.0077(5)
    C4 0.0318(5) 0.0427(6) 0.0377(6) 0.0014(4) -0.0066(4) 0.0019(5)
    C5 0.0359(6) 0.0361(6) 0.0368(6) -0.0030(4) 0.0003(4) 0.0013(4)
    C6 0.0365(6) 0.0379(6) 0.0461(7) 0.0009(4) 0.0073(5) -0.0005(5)
    C7 0.0383(6) 0.0595(8) 0.0460(7) -0.0094(6) 0.0031(5) -0.0051(6)
    C8 0.0627(9) 0.0427(7) 0.0471(7) -0.0126(6) 0.0090(6) 0.0006(6)
    C9 0.0282(5) 0.0548(7) 0.0464(7) 0.0024(5) -0.0005(5) -0.0042(5)
    C10 0.0368(6) 0.0487(7) 0.0447(7) -0.0040(5) -0.0011(5) 0.0091(5)
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
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 C7 . 1.1850(19) ?
    O2 C7 . 1.3745(19) ?
    O2 C8 . 1.391(2) ?
    O3 C8 . 1.1869(19) ?
    O4 C9 . 1.1923(17) ?
    O5 C9 . 1.3754(18) ?
    O5 C10 . 1.3853(18) ?
    O6 C10 . 1.1898(18) ?
    C1 C7 . 1.5095(17) ?
    C1 C6 . 1.5304(17) ?
    C1 C2 . 1.5328(17) ?
    C1 H1 . 0.9800 ?
    C2 C8 . 1.5068(18) ?
    C2 C3 . 1.5322(18) ?
    C2 H2 . 0.9800 ?
    C3 C4 . 1.5226(17) ?
    C3 H3A . 0.9700 ?
    C3 H3B . 0.9700 ?
    C4 C9 . 1.5070(18) ?
    C4 C5 . 1.5390(16) ?
    C4 H4 . 0.9800 ?
    C5 C10 . 1.5039(17) ?
    C5 C6 . 1.5341(17) ?
    C5 H5 . 0.9800 ?
    C6 H6A . 0.9700 ?
    C6 H6B . 0.9700 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C7 O2 C8 . . 110.60(10) ?
    C9 O5 C10 . . 110.53(10) ?
    C7 C1 C6 . . 109.29(10) ?
    C7 C1 C2 . . 103.86(10) ?
    C6 C1 C2 . . 112.36(10) ?
    C7 C1 H1 . . 110.4 ?
    C6 C1 H1 . . 110.4 ?
    C2 C1 H1 . . 110.4 ?
    C8 C2 C3 . . 111.02(11) ?
    C8 C2 C1 . . 103.55(10) ?
    C3 C2 C1 . . 114.98(10) ?
    C8 C2 H2 . . 109.0 ?
    C3 C2 H2 . . 109.0 ?
    C1 C2 H2 . . 109.0 ?
    C4 C3 C2 . . 110.96(9) ?
    C4 C3 H3A . . 109.4 ?
    C2 C3 H3A . . 109.4 ?
    C4 C3 H3B . . 109.4 ?
    C2 C3 H3B . . 109.4 ?
    H3A C3 H3B . . 108.0 ?
    C9 C4 C3 . . 112.95(11) ?
    C9 C4 C5 . . 103.95(10) ?
    C3 C4 C5 . . 114.57(10) ?
    C9 C4 H4 . . 108.4 ?
    C3 C4 H4 . . 108.4 ?
    C5 C4 H4 . . 108.4 ?
    C10 C5 C6 . . 111.75(10) ?
    C10 C5 C4 . . 103.39(10) ?
    C6 C5 C4 . . 112.99(9) ?
    C10 C5 H5 . . 109.5 ?
    C6 C5 H5 . . 109.5 ?
    C4 C5 H5 . . 109.5 ?
    C1 C6 C5 . . 111.25(10) ?
    C1 C6 H6A . . 109.4 ?
    C5 C6 H6A . . 109.4 ?
    C1 C6 H6B . . 109.4 ?
    C5 C6 H6B . . 109.4 ?
    H6A C6 H6B . . 108.0 ?
    O1 C7 O2 . . 120.18(13) ?
    O1 C7 C1 . . 129.62(14) ?
    O2 C7 C1 . . 110.16(12) ?
    O3 C8 O2 . . 121.05(14) ?
    O3 C8 C2 . . 129.08(16) ?
    O2 C8 C2 . . 109.86(12) ?
    O4 C9 O5 . . 120.41(13) ?
    O4 C9 C4 . . 129.29(13) ?
    O5 C9 C4 . . 110.30(10) ?
    O6 C10 O5 . . 119.85(13) ?
    O6 C10 C5 . . 129.67(14) ?
    O5 C10 C5 . . 110.48(11) ?
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    C7 C1 C2 C8 . . . . 13.48(13) ?
    C6 C1 C2 C8 . . . . -104.52(11) ?
    C7 C1 C2 C3 . . . . 134.77(11) ?
    C6 C1 C2 C3 . . . . 16.77(14) ?
    C8 C2 C3 C4 . . . . 155.23(11) ?
    C1 C2 C3 C4 . . . . 38.11(15) ?
    C2 C3 C4 C9 . . . . 63.98(13) ?
    C2 C3 C4 C5 . . . . -54.81(14) ?
    C9 C4 C5 C10 . . . . 11.25(11) ?
    C3 C4 C5 C10 . . . . 134.99(11) ?
    C9 C4 C5 C6 . . . . -109.73(11) ?
    C3 C4 C5 C6 . . . . 14.02(14) ?
    C7 C1 C6 C5 . . . . -172.96(10) ?
    C2 C1 C6 C5 . . . . -58.22(13) ?
    C10 C5 C6 C1 . . . . -74.30(13) ?
    C4 C5 C6 C1 . . . . 41.81(13) ?
    C8 O2 C7 O1 . . . . -179.25(14) ?
    C8 O2 C7 C1 . . . . 2.77(15) ?
    C6 C1 C7 O1 . . . . -68.20(19) ?
    C2 C1 C7 O1 . . . . 171.70(15) ?
    C6 C1 C7 O2 . . . . 109.53(12) ?
    C2 C1 C7 O2 . . . . -10.57(13) ?
    C7 O2 C8 O3 . . . . -172.68(15) ?
    C7 O2 C8 C2 . . . . 6.61(15) ?
    C3 C2 C8 O3 . . . . 42.5(2) ?
    C1 C2 C8 O3 . . . . 166.44(16) ?
    C3 C2 C8 O2 . . . . -136.70(12) ?
    C1 C2 C8 O2 . . . . -12.78(14) ?
    C10 O5 C9 O4 . . . . -176.99(12) ?
    C10 O5 C9 C4 . . . . 3.01(13) ?
    C3 C4 C9 O4 . . . . 45.97(18) ?
    C5 C4 C9 O4 . . . . 170.76(14) ?
    C3 C4 C9 O5 . . . . -134.04(11) ?
    C5 C4 C9 O5 . . . . -9.25(12) ?
    C9 O5 C10 O6 . . . . -175.24(13) ?
    C9 O5 C10 C5 . . . . 4.90(14) ?
    C6 C5 C10 O6 . . . . -68.34(18) ?
    C4 C5 C10 O6 . . . . 169.85(14) ?
    C6 C5 C10 O5 . . . . 111.50(11) ?
    C4 C5 C10 O5 . . . . -10.31(13) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    C1 H1 O3 4_566 0.98 2.40 3.3384(19) 159 y
    C3 H3B O6 4_555 0.97 2.58 3.429(2) 146 y
_iucr_refine_instructions_details
;
TITL hase in P2(1)/c
CELL 0.71073  12.1670   7.1380  10.6260  90.000  90.120  90.000
ZERR    4.00   0.0024   0.0014   0.0021   0.000   0.030   0.000
LATT 1
SYMM -X, 0.5+Y, 0.5-Z
SFAC C  H  O
UNIT 40 32 24
L.S. 10
SIZE 0.42 0.42 0.51
OMIT 1 0 0
BOND
ACTA
CONF
FMAP 2
PLAN 20
BOND $H
MOVE 1 1 1 -1
WGHT    0.095400    0.121000
EXTI    0.057452
FVAR       1.20322
MOLE 1
O1    3   -0.050489    1.027442    0.323988    11.00000    0.03255    0.09852 =
         0.08255    0.00439   -0.00112    0.00068
O2    3    0.026503    0.779271    0.414202    11.00000    0.05236    0.06206 =
         0.06046   -0.00085    0.01888   -0.01614
O3    3    0.146236    0.568022    0.490377    11.00000    0.10342    0.05509 =
         0.07358    0.02139    0.01301   -0.01512
O4    3    0.453042    0.839266    0.165065    11.00000    0.04926    0.07558 =
         0.06792   -0.01889    0.00544    0.01615
O5    3    0.385209    1.127946    0.144744    11.00000    0.04651    0.06793 =
         0.03689    0.00620    0.00446    0.00152
O6    3    0.310361    1.409145    0.176842    11.00000    0.07160    0.05756 =
         0.06938    0.02781    0.00051    0.00340
C1    1    0.147322    0.978996    0.302963    11.00000    0.03321    0.04561 =
         0.03255    0.00286    0.00147   -0.00239
AFIX  13
H1    2    0.150843    0.999742    0.211893    11.00000   -1.20000
AFIX   0
C2    1    0.209486    0.799909    0.338726    11.00000    0.04369    0.03494 =
         0.03594   -0.00224    0.00419   -0.00440
AFIX  13
H2    2    0.221857    0.725203    0.262685    11.00000   -1.20000
AFIX   0
C3    1    0.319704    0.831640    0.405409    11.00000    0.04941    0.03878 =
         0.04357    0.00774   -0.00660    0.00239
AFIX  23
H3A   2    0.307033    0.852677    0.494389    11.00000   -1.20000
H3B   2    0.365028    0.720596    0.396827    11.00000   -1.20000
AFIX   0
C4    1    0.379789    0.999445    0.349946    11.00000    0.03184    0.04270 =
         0.03775    0.00190   -0.00663    0.00139
AFIX  13
H4    2    0.446981    1.020428    0.398974    11.00000   -1.20000
AFIX   0
C5    1    0.312854    1.182379    0.348866    11.00000    0.03586    0.03613 =
         0.03677    0.00132    0.00031   -0.00304
AFIX  13
H5    2    0.342713    1.268873    0.411874    11.00000   -1.20000
AFIX   0
C6    1    0.190065    1.151049    0.373710    11.00000    0.03645    0.03791 =
         0.04610   -0.00049    0.00730    0.00095
AFIX  23
H6A   2    0.178370    1.134173    0.463265    11.00000   -1.20000
H6B   2    0.149133    1.260831    0.347190    11.00000   -1.20000
AFIX   0
C7    1    0.030569    0.939692    0.342822    11.00000    0.03831    0.05950 =
         0.04600   -0.00514    0.00313   -0.00941
C8    1    0.130058    0.697702    0.422929    11.00000    0.06274    0.04265 =
         0.04708    0.00061    0.00900   -0.01260
C9    1    0.411359    0.971502    0.214177    11.00000    0.02816    0.05477 =
         0.04644   -0.00419   -0.00054    0.00237
C10   1    0.332849    1.259681    0.219259    11.00000    0.03681    0.04872 =
         0.04467    0.00911   -0.00111   -0.00404
HKLF 4
REM  hase in P2(1)/c
REM R1 =  0.0452 for   2015 Fo > 4sig(Fo)  and  0.0495 for all   2285 data
REM    146 parameters refined using      0 restraints
END
WGHT      0.0763      0.1482
REM Highest difference peak  0.301,  deepest hole -0.184,  1-sigma level  0.049
Q1    1   0.3849  0.9773  0.2826  11.00000  0.05    0.30
Q2    1   0.3213  1.2055  0.2847  11.00000  0.05    0.30
Q3    1   0.2662  0.8134  0.3614  11.00000  0.05    0.26
Q4    1   0.1711  0.7549  0.3801  11.00000  0.05    0.23
Q5    1   0.3448  1.0866  0.3484  11.00000  0.05    0.23
Q6    1   0.1811  0.8934  0.3251  11.00000  0.05    0.21
Q7    1   0.2562  1.1681  0.3548  11.00000  0.05    0.20
Q8    1   0.1729  1.0563  0.3372  11.00000  0.05    0.19
Q9    1   0.0912  0.9638  0.3209  11.00000  0.05    0.18
Q10   1   0.3464  0.9261  0.3769  11.00000  0.05    0.17
Q11   1   0.1399  0.5959  0.4377  11.00000  0.05    0.17
Q12   1  -0.0841  1.0276  0.3187  11.00000  0.05    0.16
Q13   1   0.4797  0.8785  0.2167  11.00000  0.05    0.16
Q14   1   0.0591  0.7246  0.4294  11.00000  0.05    0.15
Q15   1   0.4865  1.0057  0.3571  11.00000  0.05    0.14
Q16   1  -0.0350  1.0080  0.2538  11.00000  0.05    0.14
Q17   1   0.1405  0.6565  0.5345  11.00000  0.05    0.14
Q18   1  -0.1128  0.9334  0.3958  11.00000  0.05    0.12
Q19   1   0.4270  1.0039  0.3645  11.00000  0.05    0.12
Q20   1  -0.0187  0.7568  0.4262  11.00000  0.05    0.12
;