#\#CIF_1.1

#  CIF produced by WinGX routine CIF_UPDATE
#  Created on 2021-08-11 at 12:33:26
#  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            2021-08-11
_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                    2021-08-11T12:33:26-00:00
_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                   'P2 S7 Tl V'
_chemical_formula_weight                541.67
_chemical_absolute_configuration        unk

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

_symmetry_cell_setting                  orthorhombic
_symmetry_space_group_name_H-M          'C 2 2 21'
_symmetry_space_group_name_Hall         'C 2c 2'
_symmetry_Int_Tables_number             20
loop_
    _symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                          8.5445(3)
_cell_length_b                          9.5197(4)
_cell_length_c                          12.4675(6)
_cell_angle_alpha                       90
_cell_angle_beta                        90
_cell_angle_gamma                       90
_cell_volume                            1014.12(7)
_cell_formula_units_Z                   4
_cell_measurement_temperature           293(2)
_cell_measurement_reflns_used           14634
_cell_measurement_theta_min             2.91
_cell_measurement_theta_max             27.48
_cell_measurement_wavelength            0.71073

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

_exptl_crystal_size_max                 0.096
_exptl_crystal_size_mid                 0.092
_exptl_crystal_size_min                 0.05
_exptl_crystal_density_diffrn           3.548
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    984
loop_
    _exptl_crystal_face_index_h
    _exptl_crystal_face_index_k
    _exptl_crystal_face_index_l
    _exptl_crystal_face_perp_dist
0 0 1 0.025
0 0 -1 0.025
0 1 0 0.046
0 -1 0 0.046
-1 0 0 0.048
1 0 0 0.048
-1 -1 0 0.038
1 1 0 0.038
-1 1 0 0.05
1 -1 0 0.05


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

_exptl_absorpt_coefficient_mu           18.477
_exptl_absorpt_correction_type          none
_shelx_estimated_absorpt_T_min          0.27
_shelx_estimated_absorpt_T_max          0.459

#----------------------------------------------------------------------------#
#                   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             0.072137
_diffrn_orient_matrix_ub_12             0.077985
_diffrn_orient_matrix_ub_13             0.021059
_diffrn_orient_matrix_ub_21             0.021609
_diffrn_orient_matrix_ub_22             -0.04836
_diffrn_orient_matrix_ub_23             0.069646
_diffrn_orient_matrix_ub_31             0.08959
_diffrn_orient_matrix_ub_32             -0.051129
_diffrn_orient_matrix_ub_33             -0.033755
_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         0.0473
_diffrn_reflns_av_unetI/netI            0.0277
_diffrn_reflns_number                   5947
_diffrn_reflns_limit_h_min              -9
_diffrn_reflns_limit_h_max              11
_diffrn_reflns_limit_k_min              -11
_diffrn_reflns_limit_k_max              12
_diffrn_reflns_limit_l_min              -15
_diffrn_reflns_limit_l_max              16
_diffrn_reflns_theta_min                3.204
_diffrn_reflns_theta_max                27.462
_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
                                        0.998
_reflns_Friedel_fraction_full           1
_reflns_Friedel_fraction_max            0.996
_reflns_Friedel_coverage                0.708
_reflns_number_total                    1163
_reflns_number_gt                       1075
_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)+(0.0337P)²+10.2416P] 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              0.0019(4)
_refine_ls_number_reflns                1163
_refine_ls_number_parameters            53
_refine_ls_number_restraints            0
_refine_ls_number_constraints           0
_refine_ls_R_factor_all                 0.0379
_refine_ls_R_factor_gt                  0.0338
_refine_ls_wR_factor_ref                0.0823
_refine_ls_wR_factor_gt                 0.0799
_refine_ls_goodness_of_fit_ref          1.052
_refine_ls_restrained_S_all             1.052
_refine_ls_shift/su_max                 0
_refine_ls_shift/su_mean                0
_refine_ls_abs_structure_details
;
 Flack x determined using 414 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack          -0.019(5)
_refine_diff_density_max                1.4
_refine_diff_density_min                -1.291
_refine_diff_density_rms                0.155

#----------------------------------------------------------------------------#
#                   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
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'
V V 0.3005 0.5294 '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
Tl01 Tl 0.42027(9) 0.5 0.5 0.0956(5) Uani 1 2 d S T P . .
V002 V 0.5 0.09992(19) 0.25 0.0224(4) Uani 1 2 d S T P . .
P003 P 0.1897(2) 0.2444(2) 0.29310(18) 0.0227(4) Uani 1 1 d . . . . .
V004 S 0.3121(2) 0.1259(2) 0.39694(17) 0.0271(5) Uani 1 1 d . . . . .
V005 S 0 0.1089(3) 0.25 0.0316(7) Uani 1 2 d S T P . .
V006 S 0.3262(3) 0.2666(2) 0.16142(19) 0.0287(5) Uani 1 1 d . . . . .
V007 S 0.1079(3) 0.4165(2) 0.36817(19) 0.0301(5) 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
Tl01 0.0577(5) 0.1798(13) 0.0492(5) -0.0135(6) 0 0
V002 0.0195(9) 0.0219(9) 0.0259(10) 0 0.0009(8) 0
P003 0.0192(8) 0.0215(9) 0.0272(10) -0.0007(8) -0.0005(9) 0.0022(8)
V004 0.0256(9) 0.0295(10) 0.0262(11) 0.0057(8) 0.0019(9) 0.0070(8)
V005 0.0228(14) 0.0241(14) 0.048(2) 0 -0.0049(13) 0
V006 0.0291(11) 0.0297(10) 0.0272(11) 0.0064(8) 0.0032(8) 0.0051(8)
V007 0.0357(12) 0.0255(10) 0.0291(11) -0.0024(8) -0.0033(9) 0.0085(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
V002 V006 2.438(2) 3_655 ?
V002 V006 2.438(2) . ?
V002 V004 2.449(2) . ?
V002 V004 2.449(2) 3_655 ?
V002 V007 2.463(3) 7_545 ?
V002 V007 2.463(3) 5_545 ?
P003 V004 2.011(3) . ?
P003 V007 2.012(3) . ?
P003 V006 2.025(3) . ?
P003 V005 2.140(3) . ?

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
V006 V002 V006 98.77(13) 3_655 . ?
V006 V002 V004 89.71(8) 3_655 . ?
V006 V002 V004 82.75(7) . . ?
V006 V002 V004 82.75(7) 3_655 3_655 ?
V006 V002 V004 89.71(8) . 3_655 ?
V004 V002 V004 168.42(13) . 3_655 ?
V006 V002 V007 163.78(8) 3_655 7_545 ?
V006 V002 V007 87.85(8) . 7_545 ?
V004 V002 V007 105.88(8) . 7_545 ?
V004 V002 V007 82.50(7) 3_655 7_545 ?
V006 V002 V007 87.85(8) 3_655 5_545 ?
V006 V002 V007 163.78(8) . 5_545 ?
V004 V002 V007 82.50(7) . 5_545 ?
V004 V002 V007 105.88(8) 3_655 5_545 ?
V007 V002 V007 89.74(12) 7_545 5_545 ?
V004 P003 V007 109.77(14) . . ?
V004 P003 V006 106.32(12) . . ?
V007 P003 V006 119.50(13) . . ?
V004 P003 V005 102.52(12) . . ?
V007 P003 V005 110.15(13) . . ?
V006 P003 V005 107.19(12) . . ?
P003 V004 V002 85.18(10) . . ?
P003 V005 P003 105.84(16) 3 . ?
P003 V006 V002 85.17(10) . . ?
P003 V007 V002 115.40(12) . 5_455 ?

_iucr_refine_instructions_details
;
TITL shelxt_a.res in C222(1)
    shelx.res
    created by SHELXL-2018/3 at 12:33:11 on 11-Aug-2021
CELL  0.71073   8.5445   9.5197  12.4675   90.000   90.000   90.000
ZERR     4.00   0.0003   0.0004   0.0006    0.000    0.000    0.000
LATT  -7
SYMM  - X, - Y, 1/2 + Z
SYMM  - X,   Y, 1/2 - Z
SYMM    X, - Y, - Z
SFAC  P    S    TL   V
UNIT  8 28 4 4
MERG   2
FMAP   2
PLAN   20
SIZE     0.050   0.092   0.096
ACTA
BOND
LIST   4
L.S.  10
TEMP   293.00
WGHT    0.033700   10.241600
EXTI    0.001912
FVAR       0.38299
TL01  3    0.420275    0.500000    0.500000    10.50000    0.05766    0.17978 =
         0.04924   -0.01353    0.00000    0.00000
V002  4    0.500000    0.099920    0.250000    10.50000    0.01950    0.02186 =
         0.02592    0.00000    0.00093    0.00000
P003  1    0.189697    0.244449    0.293102    11.00000    0.01924    0.02154 =
         0.02718   -0.00070   -0.00047    0.00220
V004  2    0.312052    0.125860    0.396942    11.00000    0.02563    0.02947 =
         0.02616    0.00570    0.00192    0.00696
V005  2    0.000000    0.108882    0.250000    10.50000    0.02282    0.02408 =
         0.04780    0.00000   -0.00492    0.00000
V006  2    0.326228    0.266612    0.161419    11.00000    0.02906    0.02970 =
         0.02718    0.00641    0.00322    0.00507
V007  2    0.107865    0.416536    0.368168    11.00000    0.03568    0.02548 =
         0.02914   -0.00243   -0.00326    0.00850
HKLF    4




REM  shelxt_a.res in C222(1)
REM wR2 = 0.0823, GooF = S = 1.052, Restrained GooF = 1.052 for all data
REM R1 = 0.0338 for 1075 Fo > 4sig(Fo) and 0.0379 for all 1163 data
REM 53 parameters refined using 0 restraints

END

WGHT      0.0337     10.2530

REM Highest difference peak  1.400,  deepest hole -1.291,  1-sigma level  0.155
Q1    1   0.3977  0.4442  0.5119  11.00000  0.05    1.40
Q2    1   0.4970  0.5000  0.5000  10.50000  0.05    1.37
Q3    1   0.2060  0.0000  0.5000  10.50000  0.05    0.63
Q4    1   0.4068  0.5050  0.5776  11.00000  0.05    0.58
Q5    1   0.2027  0.2359  0.3665  11.00000  0.05    0.45
Q6    1   0.3018  0.2152  0.2318  11.00000  0.05    0.43
Q7    1   0.1941  0.2769  0.2077  11.00000  0.05    0.41
Q8    1   0.3051  0.6319  0.5095  11.00000  0.05    0.40
Q9    1   0.3192  0.2453  0.2212  11.00000  0.05    0.39
Q10   1   0.3838  0.5764  0.6559  11.00000  0.05    0.38
Q11   1   0.1030  0.0343  0.1546  11.00000  0.05    0.37
Q12   1   0.3057  0.3740  0.1996  11.00000  0.05    0.37
Q13   1   0.5063  0.0798  0.3893  11.00000  0.05    0.37
Q14   1   0.2975  0.3806  0.3948  11.00000  0.05    0.36
Q15   1   0.2084  0.3968  0.0602  11.00000  0.05    0.36
Q16   1   0.5961  0.5632  0.4744  11.00000  0.05    0.36
Q17   1   0.2815  0.0921  0.4715  11.00000  0.05    0.35
Q18   1   0.2998  0.4291  0.5800  11.00000  0.05    0.35
Q19   1   0.3078 -0.0240  0.2916  11.00000  0.05    0.35
Q20   1   0.3022  0.1825  0.4824  11.00000  0.05    0.34
;

# END of CIF
