#\#CIF_1.1

#  CIF produced by WinGX routine CIF_UPDATE
#  Created on 2023-07-31 at 19:52:36
#  Using CIFtbx version 3.0.4  1 Sep 2006

#  Dictionary name : cif_core.dic
#  Dictionary vers : 2.4.5
#  Request file    : c:\program files (x86)\wingx\files\archive.reqdat
#  CIF files read  : shelx project

#------------------ SECTION 1. GLOBAL INFORMATION ---------------------------#

data_global

#------------------ AUDIT DETAILS -------------------------------------------#

_audit_creation_date            2023-07-31
_audit_creation_method          'WinGX routine CIF_UPDATE'
_audit_conform_dict_name        cif_core.dic
_audit_conform_dict_version     2.4.3
_audit_conform_dict_location    ftp://ftp.iucr.org/pub/cif_core.dic
_audit_update_record            ?

#------------------ AUTHOR DETAILS -------------------------------------------#

# Name and address of author for correspondence

_publ_contact_author_name       ' ,  '
_publ_contact_author_address
;

;
_publ_contact_author_email       ' '
_publ_contact_author_fax         ' '
_publ_contact_author_phone       ' '


# Insert blank lines between references

_publ_section_references
;
Blessing, R. H. (1995) Acta Cryst., A51, 33-38.

Blessing, R. H. (1987) Cryst. Rev. 1, 3-58.

Blessing, R. H. (1989) J. Appl. Cryst. 22, 396-397.

Bruker (2012) APEX2 (Version 2012.10-0), SAINT (version 8.27B), SADABS
(version 2012/1), BrukerAXS Inc, Madison, Wisconsin, USA.

ABSCOR: Higashi, T. (1995). ABSCOR. Rigaku Corporation, Tokyo, Japan.

CAD-4 Software: Enraf-Nonius (1989). CAD-4 Software (or CAD-4 EXPRESS).
Enraf-Nonius, Delft, The Netherlands.

Cambridge Structural Database: Allen, F. R. (2002). Acta Cryst. B58, 380-388.

CAMERON: Watkin, D. J., Prout, C. K. & Pearce, L. J. (1996). CAMERON.
Chemical Crystallography Laboratory, Oxford, England.

CrysAlis CCD, CrysAlis RED and associated programs: Oxford Diffraction (2006).
Program name(s). Oxford Diffraction Ltd, Abingdon, England.

CRYSTALS: Betteridge, P. W., Carruthers, J. R., Cooper, R. I., Prout, K. &
Watkin, D. J. (2003). J. Appl. Cryst. 36, 1487.

COLLECT: Nonius (1998). COLLECT. Nonius BV, Delft, The Netherlands.

DENZO/SCALEPACK:  Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology,
Vol. 276, Macromolecular Crystallography, Part A, edited by C. W. Carter Jr
& R. M. Sweet, pp. 307-326. New York: Academic Press.

DIAMOND: Brandenburg, K.(2006). DIAMOND. Crystal Impact GbR, Bonn, Germany.

DIF4 and REDU4: Stoe & Cie (1991). Program name(s). Stoe & Cie, Darmstadt,
Germany.

DIFABS: Walker, N. &  Stuart, D. (1983). Acta Cryst., A39, 158 - 166.

DIRAX: Duisenberg, A. J. M. (1992). J. Appl. Cryst. 25, 92-96.

DIRDIF-2008: Beurskens, P.T., Beurskens, G., de Gelder, R., Garciía-Granda,
S., Gould, R.O. & Smits, J.M.M. (2008) The DIRDIF-2008 program
system, Crystallography Laboratory, Radboud University  Nijmegen,
The Netherlands.

EDMA: Palatinus, L., Prathapa, S. J. & van Smaalen, S. (2012) J. Appl. Cryst.
45, 575-580.

enCIFer: Allen, F. H., Johnson, O., Shields, G. P., Smith, B. R. & Towler,
M. (2004). J. Appl. Cryst. 37, 335-338.

EVALCCD: Duisenberg, A. J. M., Kroon-Batenburg, L. M. J. & Schreurs,
A. M. M. (2003). J. Appl. Cryst. 36, 220-229.

JANA2000: Petricek, V. & Dusek, M. (2000). JANA2000. Institute of Physics,
Czech Academy of Sciences, Prague, Czech Republic.

MERCURY: Macrae, C. F., Bruno, I. J., Chisholm, J. A., Edgington,
P. R., McCabe, P., Pidcock, E., Rodriguez-Monge, L., Taylor, R.,
van de Streek, J. & Wood, P. A. (2008). J. Appl. Cryst. 41, 466-470.

MOGUL: Bruno, I. J., Cole, J. C., Kessler, M., Luo, J., Motherwell,
W. D. S., Purkis, L. H., Smith, B. R., Taylor, R., Cooper, R. I., Harris,
S. E. & Orpen, A. G. (2004). J. Chem. Inf. Comput. Sci. 44, 2133-2144.

ORTEPII: Johnson, C. K. (1976). ORTEPII. Report ORNL-5138. Oak Ridge
National Laboratory, Tennessee, USA.

ORTEPIII:  Burnett, M. N. & Johnson, C. K. (1996). ORTEPIII.
Report ORNL-6895. Oak Ridge National Laboratory, Tennessee, USA.

ORTEP-3: Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.

PARST: Nardelli, M. (1995). J. Appl. Cryst. 28, 659.

PLATON: Spek, A. L. (2009). Acta. Cryst. D65, 148-155.

PROCESS: Rigaku (1996). PROCESS. Rigaku Corporation, Tokyo, Japan.

PROCESS-AUTO: Rigaku (1998). PROCESS-AUTO. Rigaku Corporation, Tokyo, Japan.

PublCIF: Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.

SCHAKAL: Keller, E. (1999) University of Freiburg, Germany.

SHELX: Sheldrick, G. M. (2015). Acta Cryst. C71, 3-8.

SHELXD: Schneider, T. R. & Sheldrick, G. M. (2002) Acta Cryst. D58, 1772-1779.

SHELXT: Sheldrick, G. M. (2015). Acta Cryst. A71, 3-8.

SIR92: Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla,
M. C., Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435.

SIR97: Altomare, A., Burla, M. C., Camalli, M., Cascarano, G. L.,
Giacovazzo, C., Guagliardi, A., Moliterni, A. G. G., Polidori, G. &
Spagna, R. (1999). J. Appl. Cryst. 32, 115-119.

SIR2002: Burla, M. C., Camalli, M., Carrozzini, B., Cascarano, G. L.,
Giacovazzo, C., Polidori, G. & Spagna, R. (2003). J. Appl. Cryst. 36, 1103.

SIR2004: Burla, M. C., Caliandro, R., Camalli, M., Carrozzini, B.,
Cascarano, G. L., De Caro, L., Giacovazzo, C., Polidori, G. & Spagna, R.
(2005). J. Appl. Cryst. 38, 381-388.

SIR2008 & IL MILIONE: Burla, M. C., Caliandro, R., Camalli, M., Carrozzini, B.,
Cascarano, G. L., De Caro, L., Giacovazzo, C., Polidori, G., Siliqi, D.,
& Spagna, R. (2007). J. Appl. Cryst. 40, 609-613.

SIR2011: Burla, M. C., Caliandro, R., Camalli, M., Carrozzini, B.,
Cascarano, G. L., Giacovazzo, C., Mallamo, M., Mazzone, A., Polidori, G.
& Spagna, R. (2012). J. Appl. Cryst. 45, 357-361.

SUPERFLIP: Palatinus, L. & Chapuis, G. (2007) J. Appl. Cryst. 40, 786-790.

TEXSAN: Molecular Structure Corporation & Rigaku (2000). TEXSAN. MSC,
The Woodlands, Texas, USA, and Rigaku Corporation, Tokyo, Japan.

WinGX: Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.

X-AREA, X-RED, X-RED32, X-SHAPE:  Stoe & Cie (2002). Program name(s).
Stoe & Cie GmbH, Darmstadt, Germany.

XCAD4: Harms, K. & Wocadlo, S. (1995). XCAD4. University of Marburg, Germany.

XSCANS: Siemens (1994). XSCANS. Siemens Analytical X-ray Instruments Inc.,
Madison, Wisconsin, USA.

;

#------------------  SECTION 2. COMPOUND(S) DETAILS -------------------------#

data_shelx

_audit_creation_date                    2023-07-31T19:52:36-00:00
_audit_creation_method                  'WinGX routine CIF_UPDATE'
_audit_conform_dict_name                cif_core.dic
_audit_conform_dict_version             2.4.5
_audit_conform_dict_location            ftp://ftp.iucr.org/pub/cif_core.dic
_publ_requested_category                FI

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum                   'Cr P2 S7 Tl'
_chemical_formula_weight                542.73
_chemical_absolute_configuration        unk

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting                  orthorhombic
_symmetry_space_group_name_H-M          'P 21 21 21'
_symmetry_space_group_name_Hall         'P 2ac 2ab'
_symmetry_Int_Tables_number             19
loop_
    _symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                          8.4795(4)
_cell_length_b                          9.5323(5)
_cell_length_c                          12.2972(5)
_cell_angle_alpha                       90
_cell_angle_beta                        90
_cell_angle_gamma                       90
_cell_volume                            993.97(8)
_cell_formula_units_Z                   4
_cell_measurement_temperature           173(2)
_cell_measurement_reflns_used           29119
_cell_measurement_theta_min             2.91
_cell_measurement_theta_max             27.48
_cell_measurement_wavelength            0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description              plate
_exptl_crystal_colour                   dark
_exptl_crystal_size_max                 0.13
_exptl_crystal_size_mid                 0.114
_exptl_crystal_size_min                 0.024
_exptl_crystal_density_diffrn           3.627
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    988
loop_
    _exptl_crystal_face_index_h
    _exptl_crystal_face_index_k
    _exptl_crystal_face_index_l
    _exptl_crystal_face_perp_dist
1 1 0 0.057
-1 -1 0 0.057
1 -1 0 0.065
-1 1 0 0.065
0 0 1 0.012
0 0 -1 0.012
0 1 0 0.068
0 -1 0 0.056


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu           19.004
_exptl_absorpt_correction_type          multi-scan
_exptl_absorpt_process_details
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min         0.2319
_exptl_absorpt_correction_T_max         0.5117
_shelx_estimated_absorpt_T_min          0.191
_shelx_estimated_absorpt_T_max          0.658

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                          'Enraf Nonius FR590'
_diffrn_ambient_temperature             173(2)
_diffrn_radiation_wavelength            0.71073
_diffrn_radiation_type                  MoK\a
_diffrn_radiation_monochromator         'horizonally mounted graphite crystal'
_diffrn_radiation_probe                 x-ray
_diffrn_detector                        'CCD plate'
_diffrn_detector_area_resol_mean        9
_diffrn_orient_matrix_ub_11             0.107041
_diffrn_orient_matrix_ub_12             -0.007948
_diffrn_orient_matrix_ub_13             0.033571
_diffrn_orient_matrix_ub_21             -0.032324
_diffrn_orient_matrix_ub_22             -0.089368
_diffrn_orient_matrix_ub_23             0.036292
_diffrn_orient_matrix_ub_31             0.037487
_diffrn_orient_matrix_ub_32             -0.054366
_diffrn_orient_matrix_ub_33             -0.064566
_diffrn_measurement_device              '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type         KappaCCD
_diffrn_measurement_method              'CCD rotation images, thick slices'
_diffrn_standards_number                0
_diffrn_standards_interval_time         .
_diffrn_standards_interval_count        .
_diffrn_standards_decay_%               ?
_diffrn_reflns_av_R_equivalents         0.1579
_diffrn_reflns_av_unetI/netI            0.1098
_diffrn_reflns_number                   8668
_diffrn_reflns_limit_h_min              -11
_diffrn_reflns_limit_h_max              11
_diffrn_reflns_limit_k_min              -12
_diffrn_reflns_limit_k_max              12
_diffrn_reflns_limit_l_min              -15
_diffrn_reflns_limit_l_max              15
_diffrn_reflns_theta_min                2.918
_diffrn_reflns_theta_max                27.497
_diffrn_reflns_theta_full               25.242
_diffrn_measured_fraction_theta_full
                                        0.982
_diffrn_measured_fraction_theta_max
                                        0.98
_diffrn_reflns_Laue_measured_fraction_full
                                        0.982
_diffrn_reflns_Laue_measured_fraction_max
                                        0.98
_diffrn_reflns_point_group_measured_fraction_full
                                        0.974
_diffrn_reflns_point_group_measured_fraction_max
                                        0.967
_reflns_Friedel_fraction_full           0.963
_reflns_Friedel_fraction_max            0.95
_reflns_Friedel_coverage                0.694
_reflns_number_total                    2200
_reflns_number_gt                       1698
_reflns_threshold_expression            'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection              'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement
                                       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
                             'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement         'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics           'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material
                                   'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number            2018/3
_refine_ls_structure_factor_coef        Fsqd
_refine_ls_matrix_type                  full
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details
                      'w=1/[σ²(Fo²)+(0.1149P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment           undef
_refine_ls_extinction_method            none
_refine_ls_number_reflns                2200
_refine_ls_number_parameters            100
_refine_ls_number_restraints            0
_refine_ls_number_constraints           0
_refine_ls_R_factor_all                 0.0959
_refine_ls_R_factor_gt                  0.0736
_refine_ls_wR_factor_ref                0.1914
_refine_ls_wR_factor_gt                 0.1763
_refine_ls_goodness_of_fit_ref          1.044
_refine_ls_restrained_S_all             1.044
_refine_ls_shift/su_max                 0
_refine_ls_shift/su_mean                0
_refine_ls_abs_structure_details
;
 Flack x determined using 563 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack          -0.018(11)
_refine_diff_density_max                4.486
_refine_diff_density_min                -4.809
_refine_diff_density_rms                0.557

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tl Tl -2.8358 9.6688 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
    _atom_site_label
    _atom_site_type_symbol
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_occupancy
    _atom_site_site_symmetry_order
    _atom_site_calc_flag
    _atom_site_refinement_flags_posn
    _atom_site_refinement_flags_adp
    _atom_site_refinement_flags_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
Tl1 Tl 0.31446(13) 0.46384(17) 0.50841(8) 0.0440(4) Uani 1 1 d . . . . .
Cr1 Cr 0.2568(3) 0.9043(4) 0.7509(3) 0.0155(8) Uani 1 1 d . . . . .
S1 S 1.0670(6) 0.8739(7) 0.8942(4) 0.0198(12) Uani 1 1 d . . . . .
S2 S 0.4292(6) 0.7365(6) 0.8396(5) 0.0202(12) Uani 1 1 d . . . . .
S3 S 0.8681(6) 0.5782(6) 0.8640(5) 0.0189(12) Uani 1 1 d . . . . .
S4 S 1.1003(7) 0.7282(7) 0.6604(5) 0.0209(12) Uani 1 1 d . . . . .
P1 P 0.9501(6) 0.7504(6) 0.7861(5) 0.0162(12) Uani 1 1 d . . . . .
P2 P 0.5622(6) 0.7560(7) 0.7039(5) 0.0172(12) Uani 1 1 d . . . . .
S5 S 0.4400(6) 0.8820(6) 0.6034(4) 0.0186(12) Uani 1 1 d . . . . .
S6 S 0.7607(6) 0.8841(7) 0.7370(5) 0.0216(13) Uani 1 1 d . . . . .
S7 S 0.6265(7) 0.5766(7) 0.6286(5) 0.0204(12) Uani 1 1 d . . . . .

loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_23
    _atom_site_aniso_U_13
    _atom_site_aniso_U_12
Tl1 0.0281(6) 0.0678(9) 0.0360(6) -0.0044(6) 0.0018(4) -0.0032(5)
Cr1 0.0120(16) 0.0129(19) 0.0217(19) 0.0007(14) 0.0021(14) 0.0016(14)
S1 0.011(2) 0.025(3) 0.024(3) 0.000(2) 0.003(2) -0.006(2)
S2 0.021(3) 0.017(3) 0.023(3) 0.004(2) 0.004(2) 0.003(2)
S3 0.018(3) 0.011(3) 0.027(3) 0.000(2) 0.000(2) -0.003(2)
S4 0.020(2) 0.019(3) 0.023(3) -0.004(2) 0.004(2) -0.002(2)
P1 0.012(2) 0.014(3) 0.022(3) 0.001(2) -0.001(2) -0.002(2)
P2 0.012(2) 0.019(3) 0.021(3) -0.001(2) 0.003(2) 0.000(2)
S5 0.012(2) 0.021(3) 0.023(3) 0.004(2) 0.003(2) 0.003(2)
S6 0.014(2) 0.016(3) 0.035(3) 0.001(3) -0.004(2) 0.000(2)
S7 0.020(3) 0.017(3) 0.025(3) -0.001(2) -0.002(2) 0.004(2)


#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_distance
    _geom_bond_site_symmetry_2
    _geom_bond_publ_flag
Cr1 S5 2.398(6) . ?
Cr1 S1 2.403(6) 1_455 ?
Cr1 S4 2.412(7) 1_455 ?
Cr1 S3 2.423(7) 3_656 ?
Cr1 S7 2.424(7) 3_656 ?
Cr1 S2 2.426(6) . ?
S1 P1 2.034(8) . ?
S2 P2 2.022(8) . ?
S3 P1 2.024(8) . ?
S4 P1 2.015(8) . ?
P1 S6 2.137(8) . ?
P2 S5 2.011(8) . ?
P2 S7 2.020(8) . ?
P2 S6 2.119(8) . ?

loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle_publ_flag
S5 Cr1 S1 167.9(3) . 1_455 ?
S5 Cr1 S4 86.9(2) . 1_455 ?
S1 Cr1 S4 83.5(2) 1_455 1_455 ?
S5 Cr1 S3 84.4(2) . 3_656 ?
S1 Cr1 S3 102.5(2) 1_455 3_656 ?
S4 Cr1 S3 88.1(2) 1_455 3_656 ?
S5 Cr1 S7 105.0(2) . 3_656 ?
S1 Cr1 S7 84.7(2) 1_455 3_656 ?
S4 Cr1 S7 168.1(2) 1_455 3_656 ?
S3 Cr1 S7 94.1(2) 3_656 3_656 ?
S5 Cr1 S2 83.8(2) . . ?
S1 Cr1 S2 89.7(2) 1_455 . ?
S4 Cr1 S2 94.6(3) 1_455 . ?
S3 Cr1 S2 167.7(2) 3_656 . ?
S7 Cr1 S2 85.8(2) 3_656 . ?
P1 S1 Cr1 85.3(3) . 1_655 ?
P2 S2 Cr1 84.5(3) . . ?
P1 S3 Cr1 115.4(3) . 3_646 ?
P1 S4 Cr1 85.4(3) . 1_655 ?
S4 P1 S3 119.7(4) . . ?
S4 P1 S1 104.7(3) . . ?
S3 P1 S1 109.1(3) . . ?
S4 P1 S6 108.7(3) . . ?
S3 P1 S6 111.1(3) . . ?
S1 P1 S6 101.9(3) . . ?
S5 P2 S7 111.3(4) . . ?
S5 P2 S2 106.0(3) . . ?
S7 P2 S2 116.8(4) . . ?
S5 P2 S6 100.6(4) . . ?
S7 P2 S6 111.2(3) . . ?
S2 P2 S6 109.7(4) . . ?
P2 S5 Cr1 85.5(3) . . ?
P2 S6 P1 107.9(3) . . ?
P2 S7 Cr1 113.8(3) . 3_646 ?

_iucr_refine_instructions_details
;
TITL shelxt_a.res in P2(1)2(1)2(1)
    shelx.res
    created by SHELXL-2018/3 at 19:51:39 on 31-Jul-2023
CELL  0.71073   8.4795   9.5323  12.2972   90.000   90.000   90.000
ZERR     4.00   0.0004   0.0005   0.0005    0.000    0.000    0.000
LATT  -1
SYMM  1/2 - X, - Y, 1/2 + Z
SYMM  - X, 1/2 + Y, 1/2 - Z
SYMM  1/2 + X, 1/2 - Y, - Z
SFAC  CR   P    S    TL
UNIT  4 8 28 4
TEMP -100
SIZE 0.024 0.114 0.13
MERG   2
FMAP   2
PLAN   20
ACTA
BOND
LIST   4
L.S.  10
WGHT    0.114900
FVAR       0.10563
TL1   4    0.314457    0.463845    0.508407    11.00000    0.02806    0.06783 =
         0.03597   -0.00441    0.00177   -0.00321
CR1   1    0.256793    0.904267    0.750909    11.00000    0.01198    0.01286 =
         0.02167    0.00068    0.00210    0.00158
S1    3    1.067034    0.873943    0.894157    11.00000    0.01095    0.02481 =
         0.02368    0.00035    0.00333   -0.00579
S2    3    0.429186    0.736487    0.839595    11.00000    0.02066    0.01715 =
         0.02288    0.00359    0.00412    0.00299
S3    3    0.868126    0.578241    0.864035    11.00000    0.01811    0.01137 =
         0.02716    0.00044   -0.00015   -0.00253
S4    3    1.100349    0.728174    0.660370    11.00000    0.02019    0.01928 =
         0.02319   -0.00376    0.00424   -0.00160
P1    2    0.950080    0.750414    0.786101    11.00000    0.01202    0.01429 =
         0.02245    0.00098   -0.00121   -0.00192
P2    2    0.562178    0.756036    0.703923    11.00000    0.01196    0.01867 =
         0.02097   -0.00056    0.00344    0.00034
S5    3    0.439965    0.882037    0.603376    11.00000    0.01230    0.02069 =
         0.02271    0.00354    0.00273    0.00270
S6    3    0.760742    0.884099    0.737021    11.00000    0.01394    0.01616 =
         0.03480    0.00112   -0.00377   -0.00017
S7    3    0.626490    0.576625    0.628584    11.00000    0.02009    0.01654 =
         0.02463   -0.00095   -0.00250    0.00426
HKLF    4




REM  shelxt_a.res in P2(1)2(1)2(1)
REM wR2 = 0.1914, GooF = S = 1.044, Restrained GooF = 1.044 for all data
REM R1 = 0.0736 for 1698 Fo > 4sig(Fo) and 0.0959 for all 2200 data
REM 100 parameters refined using 0 restraints

END

WGHT      0.1149      0.0000

REM Highest difference peak  4.486,  deepest hole -4.809,  1-sigma level  0.557
Q1    1   0.3181  0.5504  0.4989  11.00000  0.05    4.49
Q2    1   0.3153  0.4583  0.4385  11.00000  0.05    3.09
Q3    1   0.3175  0.4697  0.5801  11.00000  0.05    2.44
Q4    1   0.3332  0.5392  0.5825  11.00000  0.05    2.05
Q5    1   0.8417  0.5570  0.9364  11.00000  0.05    1.79
Q6    1   0.2506  0.9987  0.7533  11.00000  0.05    1.67
Q7    1   0.6698  0.4395  0.5219  11.00000  0.05    1.55
Q8    1   1.0633  0.8932  0.9739  11.00000  0.05    1.47
Q9    1   0.8677  0.5619  0.7984  11.00000  0.05    1.47
Q10   1   0.2550  0.5342  0.5974  11.00000  0.05    1.46
Q11   1   0.8313  0.6939  0.6986  11.00000  0.05    1.41
Q12   1   0.1786  0.3815  0.5071  11.00000  0.05    1.40
Q13   1   0.2096  0.4181  0.4190  11.00000  0.05    1.40
Q14   1   0.4437  0.8924  0.5339  11.00000  0.05    1.39
Q15   1   0.3170  0.8334  0.5219  11.00000  0.05    1.39
Q16   1   0.4208  0.7373  0.9081  11.00000  0.05    1.39
Q17   1   0.2975  0.8302  0.4832  11.00000  0.05    1.38
Q18   1   0.2003  0.4205  0.5966  11.00000  0.05    1.35
Q19   1   0.3990  0.5138  0.4205  11.00000  0.05    1.31
Q20   1   0.8047  0.9703  0.6405  11.00000  0.05    1.26
;

# END of CIF
