#\#CIF_1.1

#  CIF produced by WinGX routine CIF_UPDATE
#  Created on 2022-03-25 at 15:41:08
#  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            2022-03-25
_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                    2022-03-25T15:41:08-00:00
_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                   'Br4 Cr2 P2 S8 Tl4'
_chemical_formula_weight                1559.54

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

_symmetry_cell_setting                  monoclinic
_symmetry_space_group_name_H-M          'P 21/n'
_symmetry_space_group_name_Hall         '-P 2yn'
_symmetry_Int_Tables_number             14
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                          8.8131(2)
_cell_length_b                          8.8051(2)
_cell_length_c                          13.8190(2)
_cell_angle_alpha                       90
_cell_angle_beta                        102.6600(10)
_cell_angle_gamma                       90
_cell_volume                            1046.29(4)
_cell_formula_units_Z                   2
_cell_measurement_temperature           293(2)
_cell_measurement_reflns_used           17901
_cell_measurement_theta_min             1
_cell_measurement_theta_max             34.97
_cell_measurement_wavelength            0.71073

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

_exptl_crystal_size_max                 0.14
_exptl_crystal_size_mid                 0.084
_exptl_crystal_size_min                 0.04
_exptl_crystal_density_diffrn           4.95
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    1340
loop_
    _exptl_crystal_face_index_h
    _exptl_crystal_face_index_k
    _exptl_crystal_face_index_l
    _exptl_crystal_face_perp_dist
1 0 1 0.02
-1 0 -1 0.02
-1 0 1 0.038
1 0 -2 0.046
0 1 0 0.07
0 -1 0 0.07
1 -2 -2 0.065
5 1 -8 0.037
-3 1 5 0.025


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

_exptl_absorpt_coefficient_mu           40.264
_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         0.0512
_exptl_absorpt_correction_T_max         0.1729
_shelx_estimated_absorpt_T_min          0.071
_shelx_estimated_absorpt_T_max          0.296

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

_diffrn_source                          'Enraf Nonius FR590'
_diffrn_ambient_temperature             293(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             -0.078213
_diffrn_orient_matrix_ub_12             -0.057267
_diffrn_orient_matrix_ub_13             -0.050131
_diffrn_orient_matrix_ub_21             0.079001
_diffrn_orient_matrix_ub_22             -0.014792
_diffrn_orient_matrix_ub_23             -0.041219
_diffrn_orient_matrix_ub_31             0.034146
_diffrn_orient_matrix_ub_32             -0.096953
_diffrn_orient_matrix_ub_33             0.035899
_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         0.0892
_diffrn_reflns_av_unetI/netI            0.0596
_diffrn_reflns_number                   22111
_diffrn_reflns_limit_h_min              -14
_diffrn_reflns_limit_h_max              14
_diffrn_reflns_limit_k_min              -14
_diffrn_reflns_limit_k_max              14
_diffrn_reflns_limit_l_min              -22
_diffrn_reflns_limit_l_max              22
_diffrn_reflns_theta_min                2.515
_diffrn_reflns_theta_max                34.965
_diffrn_reflns_theta_full               25.242
_diffrn_measured_fraction_theta_full
                                        1
_diffrn_measured_fraction_theta_max
                                        1
_diffrn_reflns_Laue_measured_fraction_full
                                        1
_diffrn_reflns_Laue_measured_fraction_max
                                        1
_diffrn_reflns_point_group_measured_fraction_full
                                        1
_diffrn_reflns_point_group_measured_fraction_max
                                        1
_reflns_Friedel_coverage                0
_reflns_number_total                    4591
_reflns_number_gt                       2797
_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)+(0.0387P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment           undef
_refine_ls_extinction_method            'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_expression
                                    Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef              0.00326(15)
_refine_ls_number_reflns                4591
_refine_ls_number_parameters            92
_refine_ls_number_restraints            0
_refine_ls_number_constraints           0
_refine_ls_R_factor_all                 0.0794
_refine_ls_R_factor_gt                  0.0375
_refine_ls_wR_factor_ref                0.0968
_refine_ls_wR_factor_gt                 0.0848
_refine_ls_goodness_of_fit_ref          1.007
_refine_ls_restrained_S_all             1.007
_refine_ls_shift/su_max                 0
_refine_ls_shift/su_mean                0
_refine_diff_density_max                1.892
_refine_diff_density_min                -1.673
_refine_diff_density_rms                0.309

#----------------------------------------------------------------------------#
#                   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
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 0.15903(4) 0.99234(3) 0.40680(2) 0.04579(10) Uani 1 1 d . . . . .
Tl2 Tl 0.04843(4) 0.44808(4) 0.70768(2) 0.04771(11) Uani 1 1 d . . . . .
Br1 Br 0.72835(8) 0.82210(7) 0.38686(4) 0.03014(14) Uani 1 1 d . . . . .
Br2 Br 0.32176(7) 0.76076(7) 0.26958(4) 0.03094(14) Uani 1 1 d . . . . .
Cr1 Cr 0.51568(11) 0.64936(10) 0.41300(6) 0.02081(18) Uani 1 1 d . . . . .
P1 P 0.30599(19) 0.65743(17) 0.56699(11) 0.0237(3) Uani 1 1 d . . . . .
S1 S 0.31213(17) 0.49398(16) 0.45721(10) 0.0225(3) Uani 1 1 d . . . . .
S2 S 0.45211(18) 0.82127(16) 0.53333(10) 0.0256(3) Uani 1 1 d . . . . .
S3 S 0.40876(19) 0.54069(17) 0.69181(10) 0.0266(3) Uani 1 1 d . . . . .
S4 S 0.0945(2) 0.7292(2) 0.56640(15) 0.0443(4) 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 0.0542(2) 0.04514(17) 0.03509(14) -0.00102(11) 0.00330(13) 0.01614(14)
Tl2 0.0481(2) 0.04452(18) 0.05305(19) 0.00108(13) 0.01650(14) -0.00223(13)
Br1 0.0306(3) 0.0295(3) 0.0326(3) 0.0004(2) 0.0119(2) -0.0036(2)
Br2 0.0320(3) 0.0342(3) 0.0257(3) 0.0051(2) 0.0042(2) 0.0069(3)
Cr1 0.0224(5) 0.0216(4) 0.0195(4) 0.0013(3) 0.0068(3) 0.0026(3)
P1 0.0255(8) 0.0226(7) 0.0250(6) 0.0009(5) 0.0100(6) 0.0049(6)
S1 0.0229(7) 0.0240(6) 0.0204(5) 0.0003(5) 0.0042(5) 0.0007(5)
S2 0.0293(8) 0.0218(6) 0.0275(6) -0.0018(5) 0.0101(6) -0.0002(6)
S3 0.0319(8) 0.0285(7) 0.0202(6) -0.0006(5) 0.0076(6) 0.0049(6)
S4 0.0321(9) 0.0414(9) 0.0663(12) 0.0154(9) 0.0258(8) 0.0152(8)


#----------------------------------------------------------------------------#
#                   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
Tl1 S2 3.1651(16) . ?
Tl1 Br1 3.2474(6) 3_676 ?
Br1 Cr1 2.5007(11) . ?
Br2 Cr1 2.5153(10) . ?
Cr1 S3 2.4009(16) 3_666 ?
Cr1 S2 2.4038(16) . ?
Cr1 S1 2.4330(16) 3_666 ?
Cr1 S1 2.4379(17) . ?
P1 S4 1.966(2) . ?
P1 S3 2.041(2) . ?
P1 S2 2.054(2) . ?
P1 S1 2.100(2) . ?

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
S2 Tl1 Br1 72.48(3) . 3_676 ?
Cr1 Br1 Tl1 105.89(3) . 3_676 ?
S3 Cr1 S2 173.57(6) 3_666 . ?
S3 Cr1 S1 82.68(5) 3_666 3_666 ?
S2 Cr1 S1 91.09(5) . 3_666 ?
S3 Cr1 S1 94.39(6) 3_666 . ?
S2 Cr1 S1 83.35(5) . . ?
S1 Cr1 S1 84.17(6) 3_666 . ?
S3 Cr1 Br1 91.21(5) 3_666 . ?
S2 Cr1 Br1 90.72(5) . . ?
S1 Cr1 Br1 93.20(5) 3_666 . ?
S1 Cr1 Br1 173.46(5) . . ?
S3 Cr1 Br2 91.54(5) 3_666 . ?
S2 Cr1 Br2 94.49(5) . . ?
S1 Cr1 Br2 171.69(5) 3_666 . ?
S1 Cr1 Br2 90.35(5) . . ?
Br1 Cr1 Br2 92.88(3) . . ?
S4 P1 S3 114.20(10) . . ?
S4 P1 S2 114.46(10) . . ?
S3 P1 S2 111.16(10) . . ?
S4 P1 S1 113.06(11) . . ?
S3 P1 S1 100.86(8) . . ?
S2 P1 S1 101.59(8) . . ?
P1 S1 Cr1 86.19(7) . 3_666 ?
P1 S1 Cr1 86.18(7) . . ?
Cr1 S1 Cr1 95.83(6) 3_666 . ?
P1 S2 Cr1 88.12(7) . . ?
P1 S2 Tl1 89.03(7) . . ?
Cr1 S2 Tl1 101.73(5) . . ?
P1 S3 Cr1 88.37(7) . 3_666 ?

_iucr_refine_instructions_details
;
TITL shelxt_a.res in P2(1)/n
    shelx.res
    created by SHELXL-2018/3 at 15:40:17 on 25-Mar-2022
CELL  0.71073   8.8131   8.8051  13.8190   90.000  102.660   90.000
ZERR     2.00   0.0002   0.0002   0.0002    0.000    0.001    0.000
LATT   1
SYMM  1/2 - X, 1/2 + Y, 1/2 - Z
SFAC  BR   CR   P    S    TL
UNIT  8 4 4 16 8
SIZE 0.040 0.084 0.140
MERG   2
FMAP   2
PLAN   20
ACTA
BOND
LIST   4
L.S.  10
WGHT    0.038700
EXTI    0.003257
FVAR       0.23030
TL1   5    0.159031    0.992336    0.406797    11.00000    0.05415    0.04514 =
         0.03509   -0.00102    0.00330    0.01614
TL2   5    0.048431    0.448076    0.707682    11.00000    0.04805    0.04452 =
         0.05305    0.00108    0.01650   -0.00223
BR1   1    0.728349    0.822101    0.386859    11.00000    0.03064    0.02948 =
         0.03262    0.00041    0.01194   -0.00364
BR2   1    0.321758    0.760764    0.269579    11.00000    0.03200    0.03419 =
         0.02567    0.00512    0.00418    0.00691
CR1   2    0.515684    0.649358    0.413002    11.00000    0.02236    0.02156 =
         0.01954    0.00131    0.00683    0.00263
P1    3    0.305988    0.657429    0.566990    11.00000    0.02548    0.02264 =
         0.02501    0.00095    0.01001    0.00490
S1    4    0.312134    0.493976    0.457207    11.00000    0.02290    0.02402 =
         0.02045    0.00033    0.00421    0.00065
S2    4    0.452110    0.821267    0.533326    11.00000    0.02931    0.02181 =
         0.02745   -0.00183    0.01005   -0.00015
S3    4    0.408760    0.540694    0.691814    11.00000    0.03192    0.02849 =
         0.02018   -0.00060    0.00755    0.00493
S4    4    0.094532    0.729218    0.566405    11.00000    0.03208    0.04145 =
         0.06627    0.01543    0.02578    0.01523
HKLF    4




REM  shelxt_a.res in P2(1)/n
REM wR2 = 0.0968, GooF = S = 1.007, Restrained GooF = 1.007 for all data
REM R1 = 0.0375 for 2797 Fo > 4sig(Fo) and 0.0794 for all 4591 data
REM 92 parameters refined using 0 restraints

END

WGHT      0.0386      0.0000

REM Highest difference peak  1.892,  deepest hole -1.673,  1-sigma level  0.309
Q1    1   0.0354  0.4882  0.7041  11.00000  0.05    1.89
Q2    1   0.1208  0.4381  0.7333  11.00000  0.05    1.83
Q3    1  -0.0053  0.4430  0.7269  11.00000  0.05    1.78
Q4    1   0.2613  0.9891  0.3913  11.00000  0.05    1.71
Q5    1   0.1770  1.0415  0.4046  11.00000  0.05    1.70
Q6    1   0.1627  0.9436  0.4037  11.00000  0.05    1.58
Q7    1  -0.0290  0.5173  0.7530  11.00000  0.05    1.56
Q8    1   0.0395  0.3993  0.6786  11.00000  0.05    1.42
Q9    1   0.1951  0.9758  0.3470  11.00000  0.05    1.40
Q10   1   0.1060  0.5621  0.7329  11.00000  0.05    1.38
Q11   1   0.2206  1.0559  0.3558  11.00000  0.05    1.38
Q12   1   0.0067  0.5674  0.7137  11.00000  0.05    1.33
Q13   1  -0.0680  0.3966  0.7142  11.00000  0.05    1.23
Q14   1   0.0603  0.9911  0.4358  11.00000  0.05    1.22
Q15   1   0.1195  1.1155  0.4000  11.00000  0.05    1.22
Q16   1   0.2629  0.7343  0.6188  11.00000  0.05    1.20
Q17   1   0.1370  0.5034  0.6739  11.00000  0.05    1.18
Q18   1   0.0074  0.3691  0.7608  11.00000  0.05    1.15
Q19   1   0.3950  0.4572  0.5325  11.00000  0.05    1.15
Q20   1   0.1001  0.9237  0.4578  11.00000  0.05    1.13
;

# END of CIF
