#\#CIF_1.1

#  CIF produced by WinGX routine CIF_UPDATE
#  Created on 2022-06-27 at 10:19:02
#  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            2022-06-27
_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                    2022-06-27T10:19:02-00:00
_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                   'P S10 Tl V2'
_chemical_formula_weight                657.82

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

_symmetry_cell_setting                  monoclinic
_symmetry_space_group_name_H-M          'P n'
_symmetry_space_group_name_Hall         'P -2yac'
_symmetry_Int_Tables_number             7
loop_
    _symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                          6.8060(13)
_cell_length_b                          7.3421(14)
_cell_length_c                          12.534(2)
_cell_angle_alpha                       90
_cell_angle_beta                        104.439(12)
_cell_angle_gamma                       90
_cell_volume                            606.54(19)
_cell_formula_units_Z                   2
_cell_measurement_temperature           293(2)
_cell_measurement_reflns_used           14757
_cell_measurement_theta_min             2.91
_cell_measurement_theta_max             27.48
_cell_measurement_wavelength            0.71073

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

_exptl_crystal_description              needle
_exptl_crystal_colour                   black
_exptl_crystal_size_max                 0.065
_exptl_crystal_size_mid                 0.01
_exptl_crystal_size_min                 0.006
_exptl_crystal_density_diffrn           3.602
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    604
loop_
    _exptl_crystal_face_index_h
    _exptl_crystal_face_index_k
    _exptl_crystal_face_index_l
    _exptl_crystal_face_perp_dist
1 0 0 0.003
-1 0 0 0.003
0 1 0 0.005
0 -1 0 0.005
0 0 1 0.065
0 0 -1 0.065


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

_exptl_absorpt_coefficient_mu           16.563
_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         0.6782
_exptl_absorpt_correction_T_max         0.7243
_shelx_estimated_absorpt_T_min          0.412
_shelx_estimated_absorpt_T_max          0.907

#----------------------------------------------------------------------------#
#                   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             0.052179
_diffrn_orient_matrix_ub_12             0.123355
_diffrn_orient_matrix_ub_13             0.026845
_diffrn_orient_matrix_ub_21             -0.107048
_diffrn_orient_matrix_ub_22             0.010218
_diffrn_orient_matrix_ub_23             0.041727
_diffrn_orient_matrix_ub_31             0.094008
_diffrn_orient_matrix_ub_32             -0.056832
_diffrn_orient_matrix_ub_33             0.065768
_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         0.0856
_diffrn_reflns_av_unetI/netI            0.1696
_diffrn_reflns_number                   4323
_diffrn_reflns_limit_h_min              -8
_diffrn_reflns_limit_h_max              8
_diffrn_reflns_limit_k_min              -9
_diffrn_reflns_limit_k_max              8
_diffrn_reflns_limit_l_min              -15
_diffrn_reflns_limit_l_max              16
_diffrn_reflns_theta_min                3.128
_diffrn_reflns_theta_max                27.451
_diffrn_reflns_theta_full               25.242
_diffrn_measured_fraction_theta_full
                                        0.978
_diffrn_measured_fraction_theta_max
                                        0.939
_diffrn_reflns_Laue_measured_fraction_full
                                        0.978
_diffrn_reflns_Laue_measured_fraction_max
                                        0.939
_diffrn_reflns_point_group_measured_fraction_full
                                        0.853
_diffrn_reflns_point_group_measured_fraction_max
                                        0.796
_reflns_Friedel_fraction_full           0.727
_reflns_Friedel_fraction_max            0.653
_reflns_Friedel_coverage                0.691
_reflns_number_total                    2200
_reflns_number_gt                       1145
_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)+(0.0237P)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            127
_refine_ls_number_restraints            2
_refine_ls_number_constraints           0
_refine_ls_R_factor_all                 0.144
_refine_ls_R_factor_gt                  0.0523
_refine_ls_wR_factor_ref                0.1038
_refine_ls_wR_factor_gt                 0.0827
_refine_ls_goodness_of_fit_ref          0.916
_refine_ls_restrained_S_all             0.915
_refine_ls_shift/su_max                 0
_refine_ls_shift/su_mean                0
_refine_ls_abs_structure_details
;
 Flack x determined using 372 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack          -0.003(16)
_refine_diff_density_max                1.185
_refine_diff_density_min                -1.371
_refine_diff_density_rms                0.263

#----------------------------------------------------------------------------#
#                   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
Tl1 Tl 1.0749(3) 0.00552(17) 0.72223(18) 0.0588(4) Uani 1 1 d . . . . .
V1 V 0.8999(7) 0.4351(5) 0.9789(4) 0.0242(12) Uani 1 1 d . . . . .
V2 V 0.6048(8) 0.4412(5) 0.6943(3) 0.0258(13) Uani 1 1 d . . . . .
P1 P 0.6195(13) 0.0993(8) 0.8638(6) 0.034(2) Uani 1 1 d . . . . .
S1 S 0.5951(14) 0.0913(8) 0.6983(5) 0.033(2) Uani 1 1 d . . . . .
S2 S 0.9157(12) 0.0970(8) 0.9524(5) 0.033(2) Uani 1 1 d . . . . .
S3 S 1.4550(14) -0.0851(9) 0.9164(6) 0.044(2) Uani 1 1 d . . . . .
S4 S 1.5358(12) 0.3667(8) 0.8793(5) 0.027(2) Uani 1 1 d . . . . .
S5 S 1.2550(12) 0.3884(9) 0.5999(5) 0.032(2) Uani 1 1 d . . . . .
S6 S 1.3255(13) -0.3555(9) 0.6532(6) 0.032(2) Uani 1 1 d . . . . .
S7 S 0.7422(12) -0.3686(9) 0.5697(6) 0.033(2) Uani 1 1 d . . . . .
S8 S 0.6959(14) 0.3699(9) 0.5278(6) 0.036(2) Uani 1 1 d . . . . .
S9 S 0.8128(12) -0.3408(8) 0.8266(6) 0.029(2) Uani 1 1 d . . . . .
S10 S 0.9673(13) 0.4389(8) 0.7979(5) 0.0310(19) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   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 S3 3.150(8) . ?
V1 S7 2.375(9) 2 ?
V1 S5 2.387(9) 2_465 ?
V1 S8 2.422(9) 2_565 ?
V1 S10 2.423(9) . ?
V1 S6 2.434(9) 2_455 ?
V1 S9 2.477(7) 1_565 ?
V1 S2 2.510(7) . ?
V1 S4 2.531(8) 1_455 ?
V1 V2 2.861(5) 2_565 ?
V2 S6 2.371(9) 1_465 ?
V2 S8 2.378(9) . ?
V2 S5 2.411(9) 1_455 ?
V2 S7 2.448(9) 1_565 ?
V2 S9 2.479(8) 1_565 ?
V2 S10 2.485(9) . ?
V2 S4 2.538(8) 1_455 ?
V2 S1 2.570(7) . ?
P1 S3 1.973(11) 1_455 ?
P1 S1 2.040(9) . ?
P1 S2 2.045(10) . ?
P1 S4 2.067(9) 1_455 ?
S5 S6 2.013(9) 1_565 ?
S7 S8 1.995(9) 1_545 ?
S9 S10 2.010(10) 1_545 ?

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
S7 V1 S5 108.6(3) 2 2_465 ?
S7 V1 S8 49.1(3) 2 2_565 ?
S5 V1 S8 88.1(3) 2_465 2_565 ?
S7 V1 S10 93.4(3) 2 . ?
S5 V1 S10 142.5(3) 2_465 . ?
S8 V1 S10 83.7(3) 2_565 . ?
S7 V1 S6 85.4(3) 2 2_455 ?
S5 V1 S6 49.3(3) 2_465 2_455 ?
S8 V1 S6 105.1(3) 2_565 2_455 ?
S10 V1 S6 166.7(3) . 2_455 ?
S7 V1 S9 121.6(3) 2 1_565 ?
S5 V1 S9 94.1(3) 2_465 1_565 ?
S8 V1 S9 80.0(3) 2_565 1_565 ?
S10 V1 S9 48.4(2) . 1_565 ?
S6 V1 S9 141.9(4) 2_455 1_565 ?
S7 V1 S2 77.9(3) 2 . ?
S5 V1 S2 131.2(3) 2_465 . ?
S8 V1 S2 123.9(3) 2_565 . ?
S10 V1 S2 82.1(3) . . ?
S6 V1 S2 84.6(3) 2_455 . ?
S9 V1 S2 124.4(3) 1_565 . ?
S7 V1 S4 156.7(2) 2 1_455 ?
S5 V1 S4 84.9(3) 2_465 1_455 ?
S8 V1 S4 153.1(3) 2_565 1_455 ?
S10 V1 S4 86.1(3) . 1_455 ?
S6 V1 S4 89.9(3) 2_455 1_455 ?
S9 V1 S4 74.6(3) 1_565 1_455 ?
S2 V1 S4 78.9(2) . 1_455 ?
S7 V1 V2 54.8(2) 2 2_565 ?
S5 V1 V2 53.8(2) 2_465 2_565 ?
S8 V1 V2 52.7(2) 2_565 2_565 ?
S10 V1 V2 135.9(3) . 2_565 ?
S6 V1 V2 52.4(2) 2_455 2_565 ?
S9 V1 V2 118.9(2) 1_565 2_565 ?
S2 V1 V2 114.3(2) . 2_565 ?
S4 V1 V2 135.7(3) 1_455 2_565 ?
S6 V2 S8 108.5(3) 1_465 . ?
S6 V2 S5 49.8(3) 1_465 1_455 ?
S8 V2 S5 88.6(3) . 1_455 ?
S6 V2 S7 85.1(3) 1_465 1_565 ?
S8 V2 S7 48.8(2) . 1_565 ?
S5 V2 S7 105.4(3) 1_455 1_565 ?
S6 V2 S9 91.8(2) 1_465 1_565 ?
S8 V2 S9 119.9(4) . 1_565 ?
S5 V2 S9 139.6(3) 1_455 1_565 ?
S7 V2 S9 79.2(3) 1_565 1_565 ?
S6 V2 S10 139.1(3) 1_465 . ?
S8 V2 S10 90.9(3) . . ?
S5 V2 S10 170.2(3) 1_455 . ?
S7 V2 S10 81.4(3) 1_565 . ?
S9 V2 S10 47.8(2) 1_565 . ?
S6 V2 S4 90.8(3) 1_465 1_455 ?
S8 V2 S4 154.5(2) . 1_455 ?
S5 V2 S4 91.7(3) 1_455 1_455 ?
S7 V2 S4 153.2(3) 1_565 1_455 ?
S9 V2 S4 74.5(3) 1_565 1_455 ?
S10 V2 S4 84.6(3) . 1_455 ?
S6 V2 S1 127.6(4) 1_465 . ?
S8 V2 S1 79.1(3) . . ?
S5 V2 S1 79.7(3) 1_455 . ?
S7 V2 S1 126.8(3) 1_565 . ?
S9 V2 S1 130.2(3) 1_565 . ?
S10 V2 S1 90.6(3) . . ?
S4 V2 S1 75.8(2) 1_455 . ?
S6 V2 V1 54.5(2) 1_465 2_464 ?
S8 V2 V1 54.1(2) . 2_464 ?
S5 V2 V1 53.0(2) 1_455 2_464 ?
S7 V2 V1 52.4(2) 1_565 2_464 ?
S9 V2 V1 119.3(2) 1_565 2_464 ?
S10 V2 V1 133.0(3) . 2_464 ?
S4 V2 V1 140.6(3) 1_455 2_464 ?
S1 V2 V1 109.1(2) . 2_464 ?
S3 P1 S1 114.3(4) 1_455 . ?
S3 P1 S2 112.2(4) 1_455 . ?
S1 P1 S2 111.8(5) . . ?
S3 P1 S4 115.3(6) 1_455 1_455 ?
S1 P1 S4 99.7(4) . 1_455 ?
S2 P1 S4 102.4(4) . 1_455 ?
P1 S1 V2 89.7(3) . . ?
P1 S2 V1 89.7(3) . . ?
P1 S3 Tl1 91.2(3) 1_655 . ?
P1 S4 V1 88.6(4) 1_655 1_655 ?
P1 S4 V2 90.0(4) 1_655 1_655 ?
V1 S4 V2 91.5(3) 1_655 1_655 ?
S6 S5 V1 66.5(3) 1_565 2_564 ?
S6 S5 V2 64.1(3) 1_565 1_655 ?
V1 S5 V2 73.2(3) 2_564 1_655 ?
S5 S6 V2 66.2(3) 1_545 1_645 ?
S5 S6 V1 64.1(3) 1_545 2_554 ?
V2 S6 V1 73.1(3) 1_645 2_554 ?
S8 S7 V1 66.7(3) 1_545 2_454 ?
S8 S7 V2 63.8(3) 1_545 1_545 ?
V1 S7 V2 72.8(3) 2_454 1_545 ?
S7 S8 V2 67.4(3) 1_565 . ?
S7 S8 V1 64.2(3) 1_565 2_464 ?
V2 S8 V1 73.1(3) . 2_464 ?
S10 S9 V1 64.4(3) 1_545 1_545 ?
S10 S9 V2 66.3(3) 1_545 1_545 ?
V1 S9 V2 94.2(2) 1_545 1_545 ?
S9 S10 V1 67.2(3) 1_565 . ?
S9 S10 V2 66.0(3) 1_565 . ?
V1 S10 V2 95.4(3) . . ?


# END of CIF
