##############################################################################
#                                                                            #
# 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     'form.cif (version 2.0)'
_journal_data_validation_number     ?
_journal_date_recd_electronic     2014-02-03
_journal_date_accepted     2014-02-04
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2014
_journal_volume     70
_journal_issue      3
_journal_page_first     o294
_journal_page_last     o294
_journal_paper_category     QO
_journal_paper_doi     10.1107/S1600536814002505
_journal_coeditor_code     HB7195
_publ_contact_author_name     'Yousuf, S.'
_publ_contact_author_address
;
      H.E.J. Research Institute of Chemistry,
      International Cenetr for Chemical and Biological Sciences,
      University of Karachi,
      Karachi-75270, Pakistan
;
_publ_contact_author_email     'dr.sammer.yousuf@gmail.com'
_publ_contact_author_fax     '+92-21 34819018-9'
_publ_contact_author_phone     '+92-21 34824924'
_publ_section_title
;
1-(2-Methyl-5-nitro-1<i>H</i>-imidazol-1-yl)propan-2-yl acetate
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Hafiz Abdullah Shahid' ?
;
Department of Chemistry,
Faculty of Science,
Federal Urdu University of Arts, Science and Technology Gulshan-e-Iqbal,
Karachi 75300, Pakistan
;
    'Ejaz Hussain' ?
;
H.E.J. Research Institute of Chemistry,
International Center for Chemical and Biological Sciences,
University of Karachi,
Karachi 75270, Pakistan
;
    'Sajid Jahangir' ?
;
Department of Chemistry,
Faculty of Science,
Federal Urdu University of Arts, Science and Technology Gulshan-e-Iqbal,
Karachi 75300, Pakistan
;
    'Sammer Yousuf' ?
;
H.E.J. Research Institute of Chemistry,
International Center for Chemical and Biological Sciences,
University of Karachi,
Karachi 75270, Pakistan
;
data_I
_audit_creation_method     SHELXL-97
_database_code_depnum_ccdc_archive     'CCDC 984872'
_chemical_name_systematic
;
1-(2-Methyl-5-nitro-1<i>H</i>-imidazol-1-yl)propan-2-yl acetate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C9 H13 N3 O4'
_chemical_formula_sum     'C9 H13 N3 O4'
_chemical_formula_iupac     'C9 H13 N3 O4'
_chemical_formula_weight     227.22
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/n'
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     6.1771(5)
_cell_length_b     8.9928(7)
_cell_length_c     20.3736(16)
_cell_angle_alpha     90.00
_cell_angle_beta     90.978(2)
_cell_angle_gamma     90.00
_cell_volume     1131.58(16)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     1751
_cell_measurement_theta_min     2.48
_cell_measurement_theta_max     22.31
_cell_measurement_temperature     273(2)
_exptl_crystal_description     'plate'
_exptl_crystal_colour     'colourless'
_exptl_crystal_size_max     0.45
_exptl_crystal_size_mid     0.27
_exptl_crystal_size_min     0.06
_exptl_crystal_density_diffrn     1.334
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     480
_exptl_absorpt_coefficient_mu     0.106
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2000)'
_exptl_absorpt_correction_T_min     0.9538
_exptl_absorpt_correction_T_max     0.9937
_exptl_special_details     ?
_diffrn_ambient_temperature     273(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 SMART APEX CCD'
_diffrn_measurement_method     '\w scan'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     6541
_diffrn_reflns_av_R_equivalents     0.0253
_diffrn_reflns_av_sigmaI/netI     0.0262
_diffrn_reflns_theta_min     2.00
_diffrn_reflns_theta_max     25.49
_diffrn_reflns_theta_full     25.49
_diffrn_measured_fraction_theta_max     0.971
_diffrn_measured_fraction_theta_full     0.971
_diffrn_reflns_limit_h_min     -7
_diffrn_reflns_limit_h_max     7
_diffrn_reflns_limit_k_min     -10
_diffrn_reflns_limit_k_max     10
_diffrn_reflns_limit_l_min     -23
_diffrn_reflns_limit_l_max     24
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_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     2042
_reflns_number_gt     1567
_reflns_threshold_expression     I>2\s(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0572
_refine_ls_R_factor_gt     0.0433
_refine_ls_wR_factor_gt     0.1088
_refine_ls_wR_factor_ref     0.1189
_refine_ls_goodness_of_fit_ref     1.021
_refine_ls_restrained_S_all     1.021
_refine_ls_number_reflns     2042
_refine_ls_number_parameters     145
_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^)+(0.0605P)^2^+0.1628P] 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     0.202
_refine_diff_density_min     -0.121
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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 0.0000
                         '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'
    'N' 'N' 0.0061 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0106 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Bruker, 2000)'
_computing_cell_refinement     'SAINT (Bruker, 2000)'
_computing_data_reduction     'SAINT (Bruker, 2000)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), PARST (Nardelli, 1995) 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 0.9023(2) 0.57210(19) 0.08857(8) 0.0881(5) Uani d . 1 1 . .
    O O2 0.6626(3) 0.55701(17) 0.16347(8) 0.0834(5) Uani d . 1 1 . .
    O O3 0.48247(17) 0.11443(13) 0.18968(6) 0.0498(3) Uani d . 1 1 . .
    O O4 0.8273(2) 0.17014(17) 0.16857(8) 0.0744(5) Uani d . 1 1 . .
    N N2 0.7361(3) 0.51890(17) 0.11093(9) 0.0604(5) Uani d . 1 1 . .
    N N3 0.5484(3) 0.2475(2) -0.00606(8) 0.0658(5) Uani d . 1 1 . .
    N N1 0.4442(2) 0.33433(15) 0.09081(7) 0.0476(4) Uani d . 1 1 . .
    C C5 0.6300(3) 0.40876(19) 0.07274(9) 0.0497(5) Uani d . 1 1 . .
    C C4 0.6890(3) 0.3540(2) 0.01383(10) 0.0599(5) Uani d . 1 1 . .
    H H4A 0.8088 0.3851 -0.0095 0.072 Uiso calc R 1 1 . .
    C C2 0.4036(3) 0.2373(2) 0.04109(10) 0.0552(5) Uani d . 1 1 . .
    C C11 0.2199(3) 0.1309(3) 0.03950(12) 0.0744(6) Uani d . 1 1 . .
    H H11A 0.2237 0.0738 -0.0003 0.112 Uiso calc R 1 1 . .
    H H11B 0.0859 0.1848 0.0412 0.112 Uiso calc R 1 1 . .
    H H11C 0.2312 0.0654 0.0766 0.112 Uiso calc R 1 1 . .
    C C6 0.3239(3) 0.3431(2) 0.15215(9) 0.0517(5) Uani d . 1 1 . .
    H H6A 0.1826 0.2979 0.1455 0.062 Uiso calc R 1 1 . .
    H H6B 0.3018 0.4468 0.1633 0.062 Uiso calc R 1 1 . .
    C C7 0.4387(3) 0.26641(19) 0.20886(9) 0.0489(5) Uani d . 1 1 . .
    H H7A 0.5748 0.3178 0.2193 0.059 Uiso calc R 1 1 . .
    C C8 0.2980(4) 0.2624(2) 0.26847(10) 0.0674(6) Uani d . 1 1 . .
    H H8A 0.3741 0.2134 0.3038 0.101 Uiso calc R 1 1 . .
    H H8B 0.1670 0.2092 0.2583 0.101 Uiso calc R 1 1 . .
    H H8C 0.2633 0.3622 0.2814 0.101 Uiso calc R 1 1 . .
    C C9 0.6837(3) 0.0809(2) 0.17030(9) 0.0514(5) Uani d . 1 1 . .
    C C10 0.7003(3) -0.0780(2) 0.15128(12) 0.0731(6) Uani d . 1 1 . .
    H H10A 0.8452 -0.0989 0.1377 0.110 Uiso calc R 1 1 . .
    H H10B 0.6007 -0.0982 0.1157 0.110 Uiso calc R 1 1 . .
    H H10C 0.6658 -0.1395 0.1882 0.110 Uiso calc R 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 0.0725(10) 0.0951(12) 0.0972(12) -0.0330(9) 0.0186(9) -0.0015(10)
    O2 0.1073(12) 0.0620(9) 0.0817(11) -0.0251(8) 0.0283(10) -0.0176(8)
    O3 0.0430(6) 0.0450(7) 0.0615(8) -0.0013(5) 0.0057(6) 0.0015(6)
    O4 0.0452(7) 0.0801(10) 0.0982(12) -0.0049(7) 0.0122(7) 0.0021(9)
    N2 0.0624(10) 0.0496(9) 0.0693(12) -0.0064(8) 0.0080(9) 0.0057(8)
    N3 0.0700(11) 0.0718(11) 0.0558(11) 0.0022(9) 0.0071(9) -0.0034(9)
    N1 0.0473(8) 0.0420(7) 0.0536(9) 0.0043(6) 0.0056(7) 0.0033(7)
    C5 0.0488(9) 0.0452(10) 0.0551(12) 0.0015(8) 0.0040(9) 0.0065(8)
    C4 0.0565(11) 0.0639(12) 0.0595(13) 0.0037(10) 0.0109(10) 0.0096(10)
    C2 0.0551(11) 0.0536(11) 0.0570(12) 0.0043(8) 0.0002(9) -0.0004(9)
    C11 0.0676(13) 0.0759(14) 0.0794(16) -0.0104(11) -0.0022(12) -0.0129(12)
    C6 0.0461(9) 0.0476(10) 0.0618(12) 0.0042(8) 0.0119(9) -0.0012(9)
    C7 0.0482(9) 0.0444(9) 0.0544(11) -0.0031(8) 0.0073(8) -0.0037(8)
    C8 0.0717(13) 0.0701(13) 0.0609(13) -0.0068(10) 0.0190(11) -0.0045(10)
    C9 0.0445(9) 0.0612(11) 0.0486(11) 0.0040(9) 0.0015(8) 0.0070(9)
    C10 0.0706(13) 0.0668(13) 0.0820(16) 0.0185(11) 0.0043(12) -0.0038(12)
_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 N2 . 1.2276(19) ?
    O2 N2 . 1.219(2) ?
    O3 C9 . 1.3447(19) ?
    O3 C7 . 1.448(2) ?
    O4 C9 . 1.197(2) ?
    N2 C5 . 1.414(2) ?
    N3 C2 . 1.327(2) ?
    N3 C4 . 1.351(3) ?
    N1 C2 . 1.357(2) ?
    N1 C5 . 1.384(2) ?
    N1 C6 . 1.467(2) ?
    C5 C4 . 1.353(3) ?
    C4 H4A . 0.9300 ?
    C2 C11 . 1.484(3) ?
    C11 H11A . 0.9600 ?
    C11 H11B . 0.9600 ?
    C11 H11C . 0.9600 ?
    C6 C7 . 1.512(3) ?
    C6 H6A . 0.9700 ?
    C6 H6B . 0.9700 ?
    C7 C8 . 1.506(2) ?
    C7 H7A . 0.9800 ?
    C8 H8A . 0.9600 ?
    C8 H8B . 0.9600 ?
    C8 H8C . 0.9600 ?
    C9 C10 . 1.485(3) ?
    C10 H10A . 0.9600 ?
    C10 H10B . 0.9600 ?
    C10 H10C . 0.9600 ?
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
    C9 O3 C7 . . 117.93(13) ?
    O2 N2 O1 . . 122.85(18) ?
    O2 N2 C5 . . 120.29(15) ?
    O1 N2 C5 . . 116.86(17) ?
    C2 N3 C4 . . 105.66(17) ?
    C2 N1 C5 . . 104.86(14) ?
    C2 N1 C6 . . 125.45(14) ?
    C5 N1 C6 . . 129.44(15) ?
    C4 C5 N1 . . 107.28(17) ?
    C4 C5 N2 . . 127.87(17) ?
    N1 C5 N2 . . 124.84(16) ?
    N3 C4 C5 . . 110.04(17) ?
    N3 C4 H4A . . 125.0 ?
    C5 C4 H4A . . 125.0 ?
    N3 C2 N1 . . 112.15(17) ?
    N3 C2 C11 . . 123.62(19) ?
    N1 C2 C11 . . 124.23(17) ?
    C2 C11 H11A . . 109.5 ?
    C2 C11 H11B . . 109.5 ?
    H11A C11 H11B . . 109.5 ?
    C2 C11 H11C . . 109.5 ?
    H11A C11 H11C . . 109.5 ?
    H11B C11 H11C . . 109.5 ?
    N1 C6 C7 . . 112.86(13) ?
    N1 C6 H6A . . 109.0 ?
    C7 C6 H6A . . 109.0 ?
    N1 C6 H6B . . 109.0 ?
    C7 C6 H6B . . 109.0 ?
    H6A C6 H6B . . 107.8 ?
    O3 C7 C8 . . 107.95(14) ?
    O3 C7 C6 . . 108.15(14) ?
    C8 C7 C6 . . 110.95(15) ?
    O3 C7 H7A . . 109.9 ?
    C8 C7 H7A . . 109.9 ?
    C6 C7 H7A . . 109.9 ?
    C7 C8 H8A . . 109.5 ?
    C7 C8 H8B . . 109.5 ?
    H8A C8 H8B . . 109.5 ?
    C7 C8 H8C . . 109.5 ?
    H8A C8 H8C . . 109.5 ?
    H8B C8 H8C . . 109.5 ?
    O4 C9 O3 . . 123.20(17) ?
    O4 C9 C10 . . 125.65(18) ?
    O3 C9 C10 . . 111.14(16) ?
    C9 C10 H10A . . 109.5 ?
    C9 C10 H10B . . 109.5 ?
    H10A C10 H10B . . 109.5 ?
    C9 C10 H10C . . 109.5 ?
    H10A C10 H10C . . 109.5 ?
    H10B C10 H10C . . 109.5 ?
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
    C2 N1 C5 C4 . . . . 0.4(2) ?
    C6 N1 C5 C4 . . . . 174.87(16) ?
    C2 N1 C5 N2 . . . . -178.36(17) ?
    C6 N1 C5 N2 . . . . -3.9(3) ?
    O2 N2 C5 C4 . . . . 179.99(19) ?
    O1 N2 C5 C4 . . . . -0.1(3) ?
    O2 N2 C5 N1 . . . . -1.5(3) ?
    O1 N2 C5 N1 . . . . 178.41(17) ?
    C2 N3 C4 C5 . . . . -0.1(2) ?
    N1 C5 C4 N3 . . . . -0.2(2) ?
    N2 C5 C4 N3 . . . . 178.55(18) ?
    C4 N3 C2 N1 . . . . 0.4(2) ?
    C4 N3 C2 C11 . . . . -179.12(19) ?
    C5 N1 C2 N3 . . . . -0.6(2) ?
    C6 N1 C2 N3 . . . . -175.27(16) ?
    C5 N1 C2 C11 . . . . 179.00(18) ?
    C6 N1 C2 C11 . . . . 4.3(3) ?
    C2 N1 C6 C7 . . . . 100.0(2) ?
    C5 N1 C6 C7 . . . . -73.4(2) ?
    C9 O3 C7 C8 . . . . -139.19(17) ?
    C9 O3 C7 C6 . . . . 100.71(17) ?
    N1 C6 C7 O3 . . . . -55.09(18) ?
    N1 C6 C7 C8 . . . . -173.30(14) ?
    C7 O3 C9 O4 . . . . 0.4(3) ?
    C7 O3 C9 C10 . . . . -178.99(16) ?
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
    C4 H4A O1 3_765 0.93 2.45 3.369(2) 168 yes
    C6 H6A O4 1_455 0.97 2.53 3.460(2) 161 yes
_iucr_refine_instructions_details
;
TITL A in P2(1)/n
CELL 0.71073   6.1771   8.9928  20.3736  90.000  90.978  90.000
ZERR    4.00   0.0005   0.0007   0.0016   0.000   0.002   0.000
LATT  1
SYMM 0.5-X, 0.5+Y, 0.5-Z
SFAC C H N O
UNIT 36 52 12 16
TEMP 0
CONF
ACTA
SIZE 0.45 0.27 0.06
EQIV $1 -1+x,y,z
HTAB C6 O4_$1
MERG 4
L.S. 20
BOND $H
FMAP 2 1 60
OMIT -3 51
PLAN 10
WGHT    0.060500    0.162800
FVAR       0.79124
O1    4    0.902343    0.572104    0.088573    11.00000    0.07254    0.09513 =
         0.09716   -0.00151    0.01859   -0.03302
O2    4    0.662620    0.557012    0.163469    11.00000    0.10729    0.06203 =
         0.08171   -0.01755    0.02830   -0.02505
O3    4    0.482467    0.114430    0.189680    11.00000    0.04304    0.04503 =
         0.06154    0.00148    0.00572   -0.00127
O4    4    0.827277    0.170141    0.168569    11.00000    0.04519    0.08007 =
         0.09819    0.00209    0.01217   -0.00487
N2    3    0.736077    0.518900    0.110926    11.00000    0.06238    0.04964 =
         0.06934    0.00569    0.00804   -0.00643
N3    3    0.548437    0.247472   -0.006062    11.00000    0.06997    0.07181 =
         0.05575   -0.00345    0.00713    0.00225
N1    3    0.444250    0.334333    0.090809    11.00000    0.04726    0.04200 =
         0.05356    0.00328    0.00560    0.00425
C5    1    0.629999    0.408763    0.072743    11.00000    0.04876    0.04520 =
         0.05510    0.00650    0.00396    0.00145
C4    1    0.689016    0.353997    0.013827    11.00000    0.05651    0.06393 =
         0.05949    0.00956    0.01093    0.00370
AFIX  43
H4A   2    0.808824    0.385149   -0.009543    11.00000   -1.20000
AFIX   0
C2    1    0.403566    0.237257    0.041091    11.00000    0.05507    0.05356 =
         0.05700   -0.00041    0.00019    0.00434
C11   1    0.219887    0.130935    0.039501    11.00000    0.06763    0.07593 =
         0.07938   -0.01287   -0.00217   -0.01037
AFIX  33
H11A  2    0.223701    0.073837   -0.000276    11.00000   -1.50000
H11B  2    0.085922    0.184808    0.041166    11.00000   -1.50000
H11C  2    0.231190    0.065364    0.076585    11.00000   -1.50000
AFIX   0
C6    1    0.323864    0.343079    0.152152    11.00000    0.04614    0.04757 =
         0.06183   -0.00123    0.01194    0.00415
AFIX  23
H6A   2    0.182579    0.297943    0.145467    11.00000   -1.20000
H6B   2    0.301818    0.446794    0.163279    11.00000   -1.20000
AFIX   0
C7    1    0.438711    0.266412    0.208861    11.00000    0.04824    0.04440 =
         0.05441   -0.00373    0.00728   -0.00309
AFIX  13
H7A   2    0.574848    0.317845    0.219321    11.00000   -1.20000
AFIX   0
C8    1    0.298031    0.262432    0.268474    11.00000    0.07167    0.07007 =
         0.06094   -0.00448    0.01901   -0.00679
AFIX  33
H8A   2    0.374128    0.213356    0.303780    11.00000   -1.50000
H8B   2    0.166987    0.209227    0.258275    11.00000   -1.50000
H8C   2    0.263291    0.362177    0.281372    11.00000   -1.50000
AFIX   0
C9    1    0.683682    0.080926    0.170303    11.00000    0.04452    0.06118 =
         0.04864    0.00697    0.00149    0.00405
C10   1    0.700297   -0.077977    0.151282    11.00000    0.07057    0.06684 =
         0.08203   -0.00381    0.00431    0.01847
AFIX  33
H10A  2    0.845166   -0.098944    0.137680    11.00000   -1.50000
H10B  2    0.600704   -0.098224    0.115712    11.00000   -1.50000
H10C  2    0.665766   -0.139516    0.188156    11.00000   -1.50000
HKLF 4
REM  A in P2(1)/n
REM R1 =  0.0433 for   1567 Fo > 4sig(Fo)  and  0.0572 for all   2042 data
REM    145 parameters refined using      0 restraints
END
WGHT      0.0605      0.1628
REM Highest difference peak  0.202,  deepest hole -0.121,  1-sigma level  0.032
Q1    1   0.1104  0.1566 -0.0048  11.00000  0.05    0.20
Q2    1   0.2851  0.0134  0.0268  11.00000  0.05    0.18
Q3    1   0.5670  0.3460  0.1002  11.00000  0.05    0.17
Q4    1   0.1416  0.1315  0.0817  11.00000  0.05    0.16
Q5    1   0.9638  0.5058  0.0619  11.00000  0.05    0.13
Q6    1   0.8534  0.1044  0.2001  11.00000  0.05    0.13
Q7    1   0.9367  0.5226  0.0451  11.00000  0.05    0.12
Q8    1   0.5344 -0.1291  0.1448  11.00000  0.05    0.11
Q9    1   0.4618  0.2500  0.0824  11.00000  0.05    0.11
Q10   1   0.7135  0.3438  0.0616  11.00000  0.05    0.11
;