##############################################################################
#                                                                            #
# 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     ' SHELXL97 (Sheldrick, 2008)'
_journal_date_recd_electronic     2012-11-19
_journal_date_accepted     2012-12-03
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2013
_journal_volume     69
_journal_issue      1
_journal_page_first     m22
_journal_page_last     m23
_journal_paper_category     QM
_journal_paper_doi     10.1107/S1600536812049562
_journal_coeditor_code     WM2705
_publ_contact_author_name     'Dr Graham Smith'
_publ_contact_author_address
;
    Science and Engineering Faculty
    Queensland University of Technology
    GPO Box 2434, Brisbane, Queensland 4001,
    Australia
;
_publ_contact_author_email     ' g.smith@qut.edu.au '
_publ_contact_author_fax     ' 61 7 3138 1804 '
_publ_contact_author_phone     ' 61 7 3300 2667 '
_publ_section_title
;
Poly[(μ₆-4-amino-3,5,6-trichloropyridine-2-carboxylato)aquacaesium]
;
loop_
    _publ_author_name
    _publ_author_address
    ' Graham Smith '
;
  Science and Engineering Faculty
  Queensland University of Technology
  GPO Box 2434, Brisbane, Queensland 4001,
  Australia
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Poly[(μ₆-4-amino-3,5,6-trichloropyridine-2-carboxylato)aquacaesium]
;
_chemical_name_common
                         'caesium 4-amino-3,5,6-trichloropicolinate monohydrate'
_chemical_formula_moiety     'C6 H4 Cl3 Cs N2 O3'
_chemical_formula_sum     'C6 H4 Cl3 Cs N2 O3'
_chemical_formula_iupac     '[Cs (C6 H2 Cl3 N2 O2) (H2 O)]'
_chemical_formula_weight     391.37
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/m'
_symmetry_space_group_name_Hall     '-P 2yb'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z'
    '-x, -y, -z'
    'x, -y+1/2, z'
_cell_length_a     7.0816(3)
_cell_length_b     6.6863(2)
_cell_length_c     11.7382(5)
_cell_angle_alpha     90.00
_cell_angle_beta     101.005(4)
_cell_angle_gamma     90.00
_cell_volume     545.58(4)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     3047
_cell_measurement_theta_min     3.52
_cell_measurement_theta_max     28.74
_cell_measurement_temperature     200.0(10)
_exptl_crystal_description     'plate'
_exptl_crystal_colour     'colourless'
_exptl_crystal_size_max     0.25
_exptl_crystal_size_mid     0.20
_exptl_crystal_size_min     0.08
_exptl_crystal_density_diffrn     2.382
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     368
_exptl_absorpt_coefficient_mu     4.114
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(CrysAlis PRO; Agilent, 2012)'
_exptl_absorpt_correction_T_min     0.67
_exptl_absorpt_correction_T_max     0.98
_exptl_special_details
;
;
_diffrn_ambient_temperature     200.0(10)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'Enhance Mo X-ray source'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Oxford Diffraction Gemini-S CCD detector'
_diffrn_measurement_method     'ω scans'
_diffrn_detector_area_resol_mean     16.077
_diffrn_reflns_number     3773
_diffrn_reflns_av_R_equivalents     0.0263
_diffrn_reflns_av_sigmaI/netI     0.0255
_diffrn_reflns_theta_min     3.52
_diffrn_reflns_theta_max     25.99
_diffrn_reflns_theta_full     25.99
_diffrn_measured_fraction_theta_max     0.997
_diffrn_measured_fraction_theta_full     0.997
_diffrn_reflns_limit_h_min     -8
_diffrn_reflns_limit_h_max     7
_diffrn_reflns_limit_k_min     -8
_diffrn_reflns_limit_k_max     8
_diffrn_reflns_limit_l_min     -11
_diffrn_reflns_limit_l_max     14
_diffrn_standards_number     0
_diffrn_standards_interval_count     .
_diffrn_standards_interval_time     .
_diffrn_standards_decay_%     ?
_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     1164
_reflns_number_gt     1118
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0216
_refine_ls_R_factor_gt     0.0207
_refine_ls_wR_factor_gt     0.0521
_refine_ls_wR_factor_ref     0.0526
_refine_ls_goodness_of_fit_ref     0.979
_refine_ls_restrained_S_all     0.979
_refine_ls_number_reflns     1164
_refine_ls_number_parameters     89
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0338P)²+0.1378P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.553
_refine_diff_density_min     -0.558
_refine_ls_extinction_method
                      'SHELXL97 (Sheldrick, 2008) within WinGX (Farrugia, 2012)'
_refine_ls_extinction_coef     0.0132(11)
_refine_ls_extinction_expression
                                  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-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'
    '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'
    'Cl' 'Cl' 0.1484 0.1585
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Cs' 'Cs' -0.3680 2.1192
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'CrysAlis PRO (Agilent, 2012)'
_computing_cell_refinement     'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction     'CrysAlis PRO (Agilent, 2012)'
_computing_structure_solution     'SIR92 (Altomare et al., 1993)'
_computing_structure_refinement
                      'SHELXL97 (Sheldrick, 2008) within WinGX (Farrugia, 2012)'
_computing_molecular_graphics     'PLATON (Spek, 2009)'
_computing_publication_material     '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
    Cs Cs1 0.29271(3) 0.2500 0.885412(19) 0.02831(13) Uani d S 1 2 . .
    Cl Cl3 -0.06235(13) 0.2500 0.12344(9) 0.0326(2) Uani d S 1 2 . .
    Cl Cl5 -0.01008(14) 0.2500 0.58974(9) 0.0291(2) Uani d S 1 2 . .
    Cl Cl6 0.44747(14) 0.2500 0.61009(9) 0.0335(2) Uani d S 1 2 . .
    O O1W -0.1573(4) 0.2500 0.8385(3) 0.0433(8) Uani d S 1 2 . .
    H H11W -0.2387 0.1425 0.8335 0.065 Uiso d R 1 1 . .
    O O21 0.4110(3) 0.0836(3) 0.14016(17) 0.0369(5) Uani d . 1 1 . .
    N N1 0.3823(4) 0.2500 0.3865(3) 0.0223(6) Uani d S 1 2 . .
    N N4 -0.2153(5) 0.2500 0.3441(3) 0.0380(8) Uani d S 1 2 . .
    H H41 -0.2870 0.2500 0.2908 0.046 Uiso d R 1 2 . .
    H H42 -0.2700 0.2500 0.3968 0.046 Uiso d R 1 2 . .
    C C2 0.2692(5) 0.2500 0.2807(3) 0.0211(7) Uani d S 1 2 . .
    C C3 0.0719(5) 0.2500 0.2649(3) 0.0230(7) Uani d S 1 2 . .
    C C4 -0.0239(5) 0.2500 0.3586(3) 0.0241(8) Uani d S 1 2 . .
    C C5 0.0961(5) 0.2500 0.4690(3) 0.0224(7) Uani d S 1 2 . .
    C C6 0.2937(5) 0.2500 0.4763(3) 0.0221(7) Uani d S 1 2 . .
    C C21 0.3725(5) 0.2500 0.1780(3) 0.0253(8) Uani d S 1 2 . .
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
    Cs1 0.02573(17) 0.03285(17) 0.02648(18) 0.000 0.00536(11) 0.000
    Cl3 0.0204(5) 0.0427(5) 0.0316(5) 0.000 -0.0029(4) 0.000
    Cl5 0.0277(5) 0.0283(5) 0.0359(5) 0.000 0.0172(4) 0.000
    Cl6 0.0263(5) 0.0492(6) 0.0243(5) 0.000 0.0034(4) 0.000
    O1W 0.0298(16) 0.0423(17) 0.056(2) 0.000 0.0042(15) 0.000
    O21 0.0456(12) 0.0340(11) 0.0352(12) 0.0137(9) 0.0178(10) 0.0035(9)
    N1 0.0173(15) 0.0238(15) 0.0266(17) 0.000 0.0061(12) 0.000
    N4 0.0158(16) 0.058(2) 0.041(2) 0.000 0.0076(14) 0.000
    C2 0.0187(17) 0.0181(16) 0.027(2) 0.000 0.0048(14) 0.000
    C3 0.0169(17) 0.0240(17) 0.027(2) 0.000 0.0008(15) 0.000
    C4 0.0164(17) 0.0187(16) 0.037(2) 0.000 0.0052(15) 0.000
    C5 0.0198(17) 0.0196(16) 0.030(2) 0.000 0.0116(15) 0.000
    C6 0.0194(17) 0.0216(16) 0.0243(19) 0.000 0.0020(14) 0.000
    C21 0.0149(16) 0.036(2) 0.0238(19) 0.000 0.0002(14) 0.000
_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_1
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Cs1 Cl5 . . 3.7151(11) yes
    Cs1 Cl6 . . 3.6052(11) yes
    Cs1 O1W . . 3.129(3) yes
    Cs1 O21 . 2_656 3.116(2) yes
    Cs1 O21 . 3_656 3.116(2) yes
    Cs1 O21 . 4_556 3.150(2) yes
    Cs1 O21 . 1_556 3.150(2) yes
    Cs1 Cl3 . 2_546 3.7127(4) yes
    Cs1 Cl3 . 2_556 3.7127(4) yes
    Cl5 C5 . . 1.727(4) no
    Cl6 C6 . . 1.732(4) no
    C21 O21 . . 1.247(3) no
    C21 O21 . 4_555 1.247(3) no
    O1W H11W . . 0.9200 no
    O1W H11W . 4_555 0.9200 no
    N1 C2 . . 1.343(5) no
    N1 C6 . . 1.326(5) no
    N4 C4 . . 1.333(5) no
    N4 H42 . . 0.7900 no
    N4 H41 . . 0.7300 no
    C2 C3 . . 1.374(5) no
    C2 C21 . . 1.525(5) no
    C3 C4 . . 1.398(5) no
    C3 Cl3 . . 1.749(4) no
    C4 C5 . . 1.408(5) no
    C5 C6 . . 1.386(5) no
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_2
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    Cl5 Cs1 Cl6 . . . 51.87(2) no
    Cl5 Cs1 O1W . . . 56.55(7) no
    Cl5 Cs1 O21 . . 1_556 152.65(4) no
    Cl3 Cs1 Cl5 2_546 . . 78.56(2) no
    Cl3 Cs1 Cl5 2_556 . . 78.56(2) no
    Cl5 Cs1 O21 . . 2_656 100.91(4) no
    Cl5 Cs1 O21 . . 3_656 100.91(4) no
    Cl5 Cs1 O21 . . 4_556 152.65(4) no
    Cl6 Cs1 O1W . . . 108.42(7) no
    Cl6 Cs1 O21 . . 1_556 141.22(4) no
    Cl3 Cs1 Cl6 2_546 . . 100.49(2) no
    Cl3 Cs1 Cl6 2_556 . . 100.49(2) no
    Cl6 Cs1 O21 . . 2_656 65.68(4) no
    Cl6 Cs1 O21 . . 3_656 65.68(4) no
    Cl6 Cs1 O21 . . 4_556 141.22(4) no
    O1W Cs1 O21 . . 1_556 104.15(7) no
    Cl3 Cs1 O1W 2_546 . . 64.390(10)
                                   no
    Cl3 Cs1 O1W 2_556 . . 64.390(10)
                                   no
    O1W Cs1 O21 . . 2_656 131.69(4) no
    O1W Cs1 O21 . . 3_656 131.69(4) no
    O1W Cs1 O21 . . 4_556 104.15(7) no
    Cl3 Cs1 O21 2_546 . 1_556 75.19(4) no
    Cl3 Cs1 O21 2_556 . 1_556 112.36(4) no
    O21 Cs1 O21 1_556 . 2_656 106.40(5) no
    O21 Cs1 O21 1_556 . 3_656 77.10(5) no
    O21 Cs1 O21 1_556 . 4_556 41.36(5) no
    Cl3 Cs1 Cl3 2_546 . 2_556 128.44(2) no
    Cl3 Cs1 O21 2_546 . 2_656 160.44(4) no
    Cl3 Cs1 O21 2_546 . 3_656 69.70(4) no
    Cl3 Cs1 O21 2_546 . 4_556 112.36(4) no
    Cl3 Cs1 O21 2_556 . 2_656 69.70(4) no
    Cl3 Cs1 O21 2_556 . 3_656 160.44(4) no
    Cl3 Cs1 O21 2_556 . 4_556 75.19(4) no
    O21 Cs1 O21 2_656 . 3_656 91.43(5) no
    O21 Cs1 O21 2_656 . 4_556 77.10(5) no
    O21 Cs1 O21 3_656 . 4_556 106.40(5) no
    Cs1 Cl3 C3 2_546 . . 100.54(5) no
    Cs1 Cl3 C3 2_556 . . 100.54(5) no
    Cs1 Cl3 Cs1 2_546 . 2_556 128.44(3) no
    Cs1 Cl5 C5 . . . 120.18(13) no
    Cs1 Cl6 C6 . . . 124.53(13) no
    Cs1 O21 Cs1 1_554 . 2_646 102.90(6) no
    Cs1 O1W H11W . . . 128.00 no
    Cs1 O1W H11W . . 4_555 128.00 no
    H11W O1W H11W . . 4_555 103.00 no
    C2 N1 C6 . . . 116.5(3) no
    C4 N4 H41 . . . 130.00 no
    H41 N4 H42 . . . 108.00 no
    C4 N4 H42 . . . 123.00 no
    N1 C2 C21 . . . 116.1(3) no
    N1 C2 C3 . . . 122.4(3) no
    C3 C2 C21 . . . 121.5(3) no
    C2 C3 C4 . . . 121.8(3) no
    Cl3 C3 C2 . . . 118.9(3) no
    Cl3 C3 C4 . . . 119.3(3) no
    N4 C4 C5 . . . 122.5(3) no
    C3 C4 C5 . . . 115.2(3) no
    N4 C4 C3 . . . 122.3(3) no
    C4 C5 C6 . . . 118.8(3) no
    Cl5 C5 C4 . . . 118.4(3) no
    Cl5 C5 C6 . . . 122.8(3) no
    Cl6 C6 C5 . . . 120.6(3) no
    Cl6 C6 N1 . . . 114.2(3) no
    N1 C6 C5 . . . 125.2(3) no
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
    Cl6 Cs1 Cl5 C5 . . . . 0.000(10)
                                   no
    O1W Cs1 Cl5 C5 . . . . 180.000(10)
                                     no
    Cl5 Cs1 Cl6 C6 . . . . 0.000(10)
                                   no
    O1W Cs1 Cl6 C6 . . . . 0.000(10)
                                   no
    Cs1 Cl5 C5 C4 . . . . 180.000(10)
                                    no
    Cs1 Cl5 C5 C6 . . . . 0.000(10)
                                  no
    Cs1 Cl6 C6 N1 . . . . 180.000(10)
                                    no
    Cs1 Cl6 C6 C5 . . . . 0.000(10)
                                  no
    C6 N1 C2 C3 . . . . 0.000(10)
                                no
    C6 N1 C2 C21 . . . . 180.000(10)
                                   no
    C2 N1 C6 Cl6 . . . . 180.000(10)
                                   no
    C2 N1 C6 C5 . . . . 0.000(10)
                                no
    N1 C2 C3 Cl3 . . . . 180.000(10)
                                   no
    N1 C2 C3 C4 . . . . 0.000(10)
                                no
    C21 C2 C3 Cl3 . . . . 0.000(10)
                                  no
    C21 C2 C3 C4 . . . . 180.000(10)
                                   no
    N1 C2 C21 O21 . . . . 89.9(3) no
    C3 C2 C21 O21 . . . . -90.1(3) no
    Cl3 C3 C4 N4 . . . . 0.000(10)
                                 no
    Cl3 C3 C4 C5 . . . . 180.000(10)
                                   no
    C2 C3 C4 N4 . . . . 180.000(10)
                                  no
    C2 C3 C4 C5 . . . . 0.000(10)
                                no
    N4 C4 C5 Cl5 . . . . 0.000(10)
                                 no
    N4 C4 C5 C6 . . . . 180.000(10)
                                  no
    C3 C4 C5 Cl5 . . . . 180.000(10)
                                   no
    C3 C4 C5 C6 . . . . 0.000(10)
                                no
    Cl5 C5 C6 Cl6 . . . . 0.000(10)
                                  no
    Cl5 C5 C6 N1 . . . . 180.000(10)
                                   no
    C4 C5 C6 Cl6 . . . . 180.000(10)
                                   no
    C4 C5 C6 N1 . . . . 0.000(10)
                                no
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
    O1W H11W O21 3_556 0.92 2.00 2.905(3) 168 yes
    N4 H42 N1 1_455 0.79 2.44 2.985(5) 127 yes
    N4 H42 Cl5 . 0.79 2.63 2.971(4) 108 no
    N4 H41 Cl3 . 0.73 2.75 2.992(4) 102 no
_iucr_refine_instructions_details
;
TITL gs12gs25_CSTORD
CELL  0.71073    7.0816    6.6863   11.7382    90.000   101.005    90.000
ZERR 2           0.0003    0.0002    0.0005     0.000     0.004     0.000
LATT   1
SYMM             - X ,    0.50000 + Y ,            - Z
SFAC  C  H Cl Cs  N  O
UNIT    12    8   6   2   4   6
OMIT  -4 52
L.S. 8
FMAP 2
PLAN 8
ACTA
BOND $H
WGHT    0.033800    0.137800
EXTI    0.013236
FVAR       5.92798
CS1   4    0.292712    0.250000    0.885412    10.50000    0.02573    0.03285 =
         0.02648    0.00000    0.00536    0.00000
CL3   3   -0.062348    0.250000    0.123436    10.50000    0.02037    0.04270 =
         0.03159    0.00000   -0.00295    0.00000
CL5   3   -0.010083    0.250000    0.589745    10.50000    0.02765    0.02825 =
         0.03589    0.00000    0.01716    0.00000
CL6   3    0.447472    0.250000    0.610090    10.50000    0.02634    0.04921 =
         0.02434    0.00000    0.00343    0.00000
O1W   6   -0.157260    0.250000    0.838474    10.50000    0.02981    0.04233 =
         0.05626    0.00000    0.00416    0.00000
AFIX   3
H11W  2   -0.238660    0.142500    0.833474    11.00000   -1.50000
AFIX   0
O21   6    0.411017    0.083600    0.140161    11.00000    0.04559    0.03395 =
         0.03521    0.00349    0.01775    0.01371
N1    5    0.382302    0.250000    0.386492    10.50000    0.01728    0.02376 =
         0.02656    0.00000    0.00608    0.00000
N4    5   -0.215338    0.250000    0.344055    10.50000    0.01582    0.05769 =
         0.04119    0.00000    0.00756    0.00000
AFIX   3
H41   2   -0.285000    0.250000    0.290755    10.50000   -1.20000
H42   2   -0.270000    0.250000    0.396755    10.50000   -1.20000
AFIX   0
C2    1    0.269180    0.250000    0.280664    10.50000    0.01873    0.01808 =
         0.02664    0.00000    0.00480    0.00000
C3    1    0.071945    0.250000    0.264893    10.50000    0.01692    0.02401 =
         0.02660    0.00000    0.00078    0.00000
C4    1   -0.023946    0.250000    0.358632    10.50000    0.01645    0.01875 =
         0.03705    0.00000    0.00524    0.00000
C5    1    0.096075    0.250000    0.468958    10.50000    0.01979    0.01959 =
         0.03043    0.00000    0.01158    0.00000
C6    1    0.293697    0.250000    0.476307    10.50000    0.01945    0.02162 =
         0.02427    0.00000    0.00203    0.00000
C21   1    0.372487    0.250000    0.177961    10.50000    0.01488    0.03578 =
         0.02377    0.00000    0.00023    0.00000
HKLF 4
REM  gs12gs25_CSTORD
REM R1 =  0.0207 for   1118 Fo > 4sig(Fo)  and  0.0216 for all   1164 data
REM     89 parameters refined using      0 restraints
END
WGHT      0.0233      0.0000
REM Highest difference peak  0.553,  deepest hole -0.558,  1-sigma level  0.172
Q1    1   0.2378  0.1416  0.8983  11.00000  0.05    0.55
Q2    1   0.3349  0.0795  0.9012  11.00000  0.05    0.41
Q3    1   0.4080  0.0404  0.1576  11.00000  0.05    0.37
Q4    1   0.4259  0.0670  0.0851  11.00000  0.05    0.36
Q5    1   0.2952  0.0604  0.1094  11.00000  0.05    0.35
Q6    1  -0.0609  0.0053  0.8813  11.00000  0.05    0.31
Q7    1   0.0650  0.0668  0.7647  11.00000  0.05    0.31
Q8    1   0.3794 -0.0018  0.3846  11.00000  0.05    0.30
;
