##############################################################################
#                                                                            #
# 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.                                        #
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##############################################################################
data_I
_database_code_depnum_ccdc_archive 'CCDC 1028641'
_audit_creation_method     SHELXL-97
_journal_date_recd_electronic     2015-04-07
_journal_date_accepted     2015-05-22
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2015
_journal_volume     71
_journal_issue      6
_journal_page_first     712
_journal_page_last     715
_journal_paper_category     GO
_journal_paper_doi     10.1107/S2056989015009937
_journal_coeditor_code     GK2630
_publ_contact_author_name     'Qi Fang'
_publ_contact_author_address
;
State Key Laboratory of Crystal Materials,Shandong University,
Jinan 250100, People's Republic of China
;
_publ_contact_author_email     'fangqi@sdu.edu.cn'
_publ_contact_author_fax     '0086-531-88362782'
_publ_contact_author_phone     '0086-531-88363497'
_publ_section_title
;
Crystal structure of 1-ethyl-5-iodoindolin-2-one
;
loop_
    _publ_author_name
    _publ_author_address
    'Zhang, Man'
;
School of Chemistry and Chemical Engineering, Shandong University,
Jinan 250100, People's Republic of China
;
    'Shen, Yu-Xiang'
;
State Key Laboratory of Crystal Materials, Shandong University,
Jinan 250100, People's Republic of China
;
    'Fang, Qi'
;
State Key Laboratory of Crystal Materials, Shandong University,
Jinan 250100, People's Republic of China
;
    'Wang, Lei'
;
School of Chemistry and Chemical Engineering, Shandong University,
Jinan 250100, People's Republic of China
;
    'Li, Da-Zhi'
;
Binzhou Key Laboratory of Material Chemistry,
Department of Chemical Engineering,
Binzhou University, Binzhou 256603, People's Republic of China
;
_publ_section_synopsis
;
Molecules of 1-ethyl-5-iodoindolin-2-one are arranged in columns extending
along the a axis and interact with the molecules in adjacent columns
via intermolecular C---H...O hydrogen bonds and I...I short contacts. A
one-dimensional zigzag iodine chain along the a axis can be recognized
between two neighbouring columns.
;
_chemical_name_systematic
;
1-Ethyl-5-iodoindolin-2-one
;
_chemical_name_common     ?
_chemical_formula_moiety     'C10 H10 I N O'
_chemical_formula_sum     'C10 H10 I N O'
_chemical_formula_iupac     'C10 H10 I N O'
_chemical_formula_weight     287.09
_chemical_melting_point     ?
_chemical_melting_point_gt     403
_chemical_melting_point_lt     404
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'P 21 21 21'
_symmetry_space_group_name_Hall     'P 2ac 2ab'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    'x+1/2, -y+1/2, -z'
    '-x, y+1/2, -z+1/2'
    '-x+1/2, -y, z+1/2'
_cell_length_a     4.46220(10)
_cell_length_b     8.2664(2)
_cell_length_c     27.4400(5)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     1012.16(4)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     9948
_cell_measurement_theta_min     2.46
_cell_measurement_theta_max     29.97
_cell_measurement_temperature     295(2)
_exptl_crystal_description     parallelepiped
_exptl_crystal_colour     orange
_exptl_crystal_size_max     0.42
_exptl_crystal_size_mid     0.32
_exptl_crystal_size_min     0.16
_exptl_crystal_density_diffrn     1.884
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     552
_exptl_absorpt_coefficient_mu     3.123
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2005)
;
_exptl_absorpt_correction_T_min     0.3537
_exptl_absorpt_correction_T_max     0.6349
_exptl_special_details
;
Scan width 0.4° ω, Crystal to detector distance 6.20 cm, exposure time 20 s,
17 h for data collection
;
_diffrn_ambient_temperature     295(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'
_diffrn_measurement_method     'ω scans'
_diffrn_detector_area_resol_mean     8.3
_diffrn_reflns_number     12175
_diffrn_reflns_av_R_equivalents     0.0201
_diffrn_reflns_av_sigmaI/netI     0.0154
_diffrn_reflns_theta_min     2.57
_diffrn_reflns_theta_max     30.03
_diffrn_reflns_theta_full     30.03
_diffrn_measured_fraction_theta_max     0.989
_diffrn_measured_fraction_theta_full     0.989
_diffrn_reflns_limit_h_min     -6
_diffrn_reflns_limit_h_max     6
_diffrn_reflns_limit_k_min     -11
_diffrn_reflns_limit_k_max     9
_diffrn_reflns_limit_l_min     -37
_diffrn_reflns_limit_l_max     33
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger.
;
_reflns_number_total     2938
_reflns_number_gt     2878
_reflns_threshold_expression     I>2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0215
_refine_ls_R_factor_gt     0.0208
_refine_ls_wR_factor_gt     0.0496
_refine_ls_wR_factor_ref     0.0499
_refine_ls_goodness_of_fit_ref     1.211
_refine_ls_restrained_S_all     1.211
_refine_ls_number_reflns     2938
_refine_ls_number_parameters     148
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0144P)²+0.4592P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.002
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.474
_refine_diff_density_min     -0.692
_refine_ls_extinction_method
;
SHELXL97 (Sheldrick, 2008)
;
_refine_ls_extinction_coef     0.0014(3)
_refine_ls_extinction_expression
                                  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_abs_structure_details
;
Flack (1983), 1183 Friedel pairs
;
_refine_ls_abs_structure_Flack     0.02(2)
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'
    'N' 'N' 0.0061 0.0033
                         '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'
    'I' 'I' -0.4742 1.8119
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
APEX2 (Bruker, 2005)
;
_computing_cell_refinement
;
SAINT (Bruker, 2005)
;
_computing_data_reduction
;
SAINT (Bruker, 2005)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
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
    I I1 0.57349(4) -0.10015(2) 0.963176(7) 0.05126(7) Uani d . 1 1 . .
    C C5 0.7961(6) 0.0703(3) 0.91955(9) 0.0404(5) Uani d . 1 1 . .
    O O1 1.3877(6) 0.3521(3) 0.74792(8) 0.0644(7) Uani d . 1 1 . .
    C C4 0.8354(6) 0.0383(3) 0.87003(10) 0.0410(5) Uani d . 1 1 . .
    C C3 0.9948(5) 0.1476(3) 0.84294(9) 0.0386(6) Uani d . 1 1 . .
    C C8 1.1096(6) 0.2881(3) 0.86420(9) 0.0394(5) Uani d . 1 1 . .
    N N1 1.2652(5) 0.3781(3) 0.82916(8) 0.0429(5) Uani d . 1 1 . .
    C C9 1.4198(8) 0.5309(4) 0.83826(12) 0.0505(6) Uani d . 1 1 . .
    C C10 1.2102(8) 0.6717(4) 0.84543(12) 0.0539(7) Uani d . 1 1 . .
    H H10A 1.0772 0.6795 0.8180 0.081 Uiso calc R 1 1 . .
    H H10B 1.3242 0.7698 0.8482 0.081 Uiso calc R 1 1 . .
    H H10C 1.0955 0.6557 0.8746 0.081 Uiso calc R 1 1 . .
    C C1 1.2634(7) 0.3027(3) 0.78470(10) 0.0472(6) Uani d . 1 1 . .
    C C2 1.0825(9) 0.1476(3) 0.78985(10) 0.0488(6) Uani d . 1 1 . .
    C C7 1.0700(8) 0.3218(3) 0.91288(10) 0.0456(5) Uani d . 1 1 . .
    C C6 0.9096(8) 0.2096(4) 0.94064(9) 0.0472(6) Uani d . 1 1 . .
    H H2A 1.216(8) 0.054(4) 0.7827(11) 0.053(9) Uiso d . 1 1 . .
    H H2B 0.899(12) 0.165(5) 0.7685(17) 0.103(16) Uiso d . 1 1 . .
    H H4 0.754(8) -0.062(4) 0.8534(12) 0.058(9) Uiso d . 1 1 . .
    H H6 0.884(8) 0.234(4) 0.9737(11) 0.051(9) Uiso d . 1 1 . .
    H H7 1.143(7) 0.419(4) 0.9266(11) 0.053(9) Uiso d . 1 1 . .
    H H9A 1.548(9) 0.555(4) 0.8089(13) 0.067(11) Uiso d . 1 1 . .
    H H9B 1.528(10) 0.520(5) 0.8662(14) 0.075(12) Uiso 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
    I1 0.05236(10) 0.05416(11) 0.04726(10) -0.00328(9) 0.00305(9) 0.01516(8)
    C5 0.0395(12) 0.0407(14) 0.0410(12) 0.0021(10) 0.0017(10) 0.0086(10)
    O1 0.0785(16) 0.0576(13) 0.0570(13) -0.0032(13) 0.0277(13) 0.0062(10)
    C4 0.0445(13) 0.0333(12) 0.0451(13) 0.0004(9) 0.0016(10) 0.0007(10)
    C3 0.0434(14) 0.0350(12) 0.0374(12) 0.0044(8) 0.0043(9) -0.0006(9)
    C8 0.0386(12) 0.0356(11) 0.0440(12) 0.0026(10) 0.0029(10) 0.0009(10)
    N1 0.0479(11) 0.0335(11) 0.0473(11) -0.0035(10) 0.0100(10) -0.0003(9)
    C9 0.0432(13) 0.0488(15) 0.0596(17) -0.0113(14) 0.0002(15) 0.0038(12)
    C10 0.0615(18) 0.0403(15) 0.0598(17) -0.0119(14) -0.0008(15) -0.0031(13)
    C1 0.0537(16) 0.0393(13) 0.0486(15) 0.0047(13) 0.0125(13) 0.0039(12)
    C2 0.0664(17) 0.0389(13) 0.0412(13) -0.0003(15) 0.0159(15) -0.0040(10)
    C7 0.0526(14) 0.0414(13) 0.0428(13) -0.0052(14) -0.0023(13) -0.0048(10)
    C6 0.0530(14) 0.0538(15) 0.0349(12) -0.0018(15) 0.0015(13) 0.0009(11)
_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
    I1 C5 . 2.099(3) ?
    C5 C6 . 1.384(4) ?
    C5 C4 . 1.395(4) ?
    O1 C1 . 1.222(3) ?
    C4 C3 . 1.369(4) ?
    C4 H4 . 1.02(3) ?
    C3 C8 . 1.397(4) ?
    C3 C2 . 1.508(4) ?
    C8 C7 . 1.376(4) ?
    C8 N1 . 1.400(3) ?
    N1 C1 . 1.370(4) ?
    N1 C9 . 1.461(4) ?
    C9 C10 . 1.506(5) ?
    C9 H9A . 1.01(4) ?
    C9 H9B . 0.91(4) ?
    C10 H10A . 0.9600 ?
    C10 H10B . 0.9600 ?
    C10 H10C . 0.9600 ?
    C1 C2 . 1.521(4) ?
    C2 H2A . 0.99(3) ?
    C2 H2B . 1.02(5) ?
    C7 C6 . 1.398(4) ?
    C7 H7 . 0.95(3) ?
    C6 H6 . 0.94(3) ?
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
    C6 C5 C4 . . 121.3(2) ?
    C6 C5 I1 . . 119.53(19) ?
    C4 C5 I1 . . 119.2(2) ?
    C3 C4 C5 . . 118.0(3) ?
    C3 C4 H4 . . 118.8(19) ?
    C5 C4 H4 . . 123.3(19) ?
    C4 C3 C8 . . 120.8(2) ?
    C4 C3 C2 . . 131.2(3) ?
    C8 C3 C2 . . 108.0(2) ?
    C7 C8 C3 . . 121.8(3) ?
    C7 C8 N1 . . 128.5(3) ?
    C3 C8 N1 . . 109.7(2) ?
    C1 N1 C8 . . 111.5(2) ?
    C1 N1 C9 . . 123.3(2) ?
    C8 N1 C9 . . 125.2(2) ?
    N1 C9 C10 . . 113.4(3) ?
    N1 C9 H9A . . 107(2) ?
    C10 C9 H9A . . 108(2) ?
    N1 C9 H9B . . 108(3) ?
    C10 C9 H9B . . 107(3) ?
    H9A C9 H9B . . 113(3) ?
    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 ?
    O1 C1 N1 . . 125.5(3) ?
    O1 C1 C2 . . 126.8(3) ?
    N1 C1 C2 . . 107.7(2) ?
    C3 C2 C1 . . 103.1(2) ?
    C3 C2 H2A . . 110.2(18) ?
    C1 C2 H2A . . 108(2) ?
    C3 C2 H2B . . 110(3) ?
    C1 C2 H2B . . 105(3) ?
    H2A C2 H2B . . 118(3) ?
    C8 C7 C6 . . 117.4(3) ?
    C8 C7 H7 . . 121(2) ?
    C6 C7 H7 . . 121.6(19) ?
    C5 C6 C7 . . 120.8(2) ?
    C5 C6 H6 . . 122(2) ?
    C7 C6 H6 . . 117(2) ?
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
    C6 C5 C4 C3 . . . . 1.2(4) ?
    I1 C5 C4 C3 . . . . -176.70(19) ?
    C5 C4 C3 C8 . . . . -1.1(4) ?
    C5 C4 C3 C2 . . . . 178.5(3) ?
    C4 C3 C8 C7 . . . . 0.5(4) ?
    C2 C3 C8 C7 . . . . -179.1(3) ?
    C4 C3 C8 N1 . . . . 179.4(2) ?
    C2 C3 C8 N1 . . . . -0.3(3) ?
    C7 C8 N1 C1 . . . . 178.0(3) ?
    C3 C8 N1 C1 . . . . -0.7(3) ?
    C7 C8 N1 C9 . . . . -0.2(5) ?
    C3 C8 N1 C9 . . . . -178.9(3) ?
    C1 N1 C9 C10 . . . . 108.7(3) ?
    C8 N1 C9 C10 . . . . -73.2(4) ?
    C8 N1 C1 O1 . . . . -178.2(3) ?
    C9 N1 C1 O1 . . . . 0.1(5) ?
    C8 N1 C1 C2 . . . . 1.3(3) ?
    C9 N1 C1 C2 . . . . 179.6(3) ?
    C4 C3 C2 C1 . . . . -178.6(3) ?
    C8 C3 C2 C1 . . . . 1.0(3) ?
    O1 C1 C2 C3 . . . . 178.1(3) ?
    N1 C1 C2 C3 . . . . -1.4(3) ?
    C3 C8 C7 C6 . . . . 0.0(4) ?
    N1 C8 C7 C6 . . . . -178.6(3) ?
    C4 C5 C6 C7 . . . . -0.7(5) ?
    I1 C5 C6 C7 . . . . 177.2(2) ?
    C8 C7 C6 C5 . . . . 0.0(5) ?
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
    C2 H2A O1 3_846 0.99(3) 2.57(4) 3.554(4) 169(3)
_iucr_refine_instructions_details
;
TITL fq32sadp212121 in P2(1)2(1)2(1)
CELL 0.71073 4.4622 8.2664 27.4400 90.000 90.000 90.000
ZERR 4.00 0.0001 0.0002 0.0005 0.000 0.000 0.000
LATT -1
SYMM x+1/2, -y+1/2, -z
SYMM -x, y+1/2, -z+1/2
SYMM -x+1/2, -y, z+1/2
SFAC C  H  N  O  I
UNIT 40  40  4  4  4
OMIT 0 0 2
L.S. 200
ACTA
BOND $H
FMAP 2
PLAN 10
SIZE 0.160 0.320 0.420
CONF
EQIV $1 3-X, Y-1/2, 3/2-Z
HTAB C9 O1
HTAB C2 O1_$1
TEMP 22.000
WGHT    0.014400    0.459200
EXTI    0.001421
FVAR       0.17771
I1    5    0.573493   -0.100146    0.963176    11.00000    0.05236    0.05416 =
         0.04726    0.01516    0.00305   -0.00328
C5    1    0.796137    0.070326    0.919547    11.00000    0.03946    0.04067 =
         0.04101    0.00859    0.00168    0.00207
O1    4    1.387680    0.352114    0.747915    11.00000    0.07849    0.05761 =
         0.05698    0.00622    0.02770   -0.00317
C4    1    0.835404    0.038305    0.870033    11.00000    0.04451    0.03333 =
         0.04508    0.00066    0.00162    0.00036
C3    1    0.994842    0.147614    0.842935    11.00000    0.04342    0.03501 =
         0.03736   -0.00062    0.00429    0.00439
C8    1    1.109610    0.288124    0.864199    11.00000    0.03862    0.03559 =
         0.04397    0.00087    0.00291    0.00261
N1    3    1.265238    0.378082    0.829156    11.00000    0.04789    0.03348 =
         0.04734   -0.00030    0.01001   -0.00346
C9    1    1.419814    0.530930    0.838258    11.00000    0.04321    0.04876 =
         0.05956    0.00379    0.00021   -0.01127
C10   1    1.210159    0.671733    0.845432    11.00000    0.06146    0.04034 =
         0.05979   -0.00310   -0.00083   -0.01189
AFIX 137
H10A  2    1.077163    0.679506    0.818032    11.00000   -1.50000
H10B  2    1.324234    0.769765    0.848204    11.00000   -1.50000
H10C  2    1.095455    0.655668    0.874632    11.00000   -1.50000
AFIX   0
C1    1    1.263378    0.302656    0.784698    11.00000    0.05365    0.03925 =
         0.04863    0.00390    0.01253    0.00469
C2    1    1.082461    0.147641    0.789846    11.00000    0.06642    0.03887 =
         0.04118   -0.00398    0.01587   -0.00030
C7    1    1.070019    0.321805    0.912880    11.00000    0.05259    0.04136 =
         0.04276   -0.00477   -0.00229   -0.00515
C6    1    0.909552    0.209606    0.940639    11.00000    0.05298    0.05378 =
         0.03490    0.00092    0.00147   -0.00184
H2A   2    1.216296    0.054385    0.782696    11.00000    0.05265
H2B   2    0.898956    0.164506    0.768502    11.00000    0.10251
H4    2    0.754318   -0.062419    0.853378    11.00000    0.05833
H6    2    0.883565    0.233501    0.973708    11.00000    0.05089
H7    2    1.142537    0.419357    0.926597    11.00000    0.05330
H9A   2    1.548258    0.554616    0.808896    11.00000    0.06711
H9B   2    1.528158    0.520493    0.866224    11.00000    0.07493
HKLF 4 1 1 0 0 0 1 0 0 0 1
REM  fq32sadp212121 in P2(1)2(1)2(1)
REM R1 =  0.0208 for   2878 Fo > 4sig(Fo)  and  0.0215 for all   2938 data
REM    148 parameters refined using      0 restraints
END
WGHT      0.0144      0.4583
REM Highest difference peak  0.474,  deepest hole -0.692,  1-sigma level  0.059
Q1    1   0.5679 -0.1827  0.9488  11.00000  0.05    0.47
Q2    1   0.8569 -0.1048  0.9625  11.00000  0.05    0.45
Q3    1   0.5697 -0.1038  0.9927  11.00000  0.05    0.35
Q4    1   0.1448 -0.0950  0.9635  11.00000  0.05    0.33
Q5    1   0.5709 -0.1072  0.9307  11.00000  0.05    0.28
Q6    1   0.7673  0.0726  0.8914  11.00000  0.05    0.26
Q7    1   0.3826 -0.0994  0.9742  11.00000  0.05    0.26
Q8    1   1.0533  0.2458  0.9274  11.00000  0.05    0.25
Q9    1   0.3966 -0.0549  0.9546  11.00000  0.05    0.23
Q10   1   1.1451  0.2828  0.9641  11.00000  0.05    0.23
;
