#\#CIF_1.1

#  CIF produced by WinGX routine CIF_UPDATE
#  Created on 2022-08-08 at 15:45:02
#  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            2022-08-08
_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                    2022-08-08T15:45:02-00:00
_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                   'P8 S34 Tl8 V6'
_chemical_formula_weight                3278.4
_chemical_absolute_configuration        unk

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

_symmetry_cell_setting                  monoclinic
_symmetry_space_group_name_H-M          'C c'
_symmetry_space_group_name_Hall         'C -2yc'
_symmetry_Int_Tables_number             9
loop_
    _symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                          23.2844(7)
_cell_length_b                          6.4816(2)
_cell_length_c                          17.6117(6)
_cell_angle_alpha                       90
_cell_angle_beta                        90.737(2)
_cell_angle_gamma                       90
_cell_volume                            2657.74(15)
_cell_formula_units_Z                   2
_cell_measurement_temperature           123(2)
_cell_measurement_reflns_used           33827
_cell_measurement_theta_min             2.91
_cell_measurement_theta_max             30.03
_cell_measurement_wavelength            0.71073

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

_exptl_crystal_description              cuboid
_exptl_crystal_colour                   black
_exptl_crystal_size_max                 0.13
_exptl_crystal_size_mid                 0.072
_exptl_crystal_size_min                 0.066
_exptl_crystal_density_diffrn           4.097
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    2900
loop_
    _exptl_crystal_face_index_h
    _exptl_crystal_face_index_k
    _exptl_crystal_face_index_l
    _exptl_crystal_face_perp_dist
1 0 0 0.065
-1 0 0 0.065
0 1 0 0.033
0 -1 0 0.033
0 0 -1 0.036
0 0 1 0.036
-2 3 0 0.031


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

_exptl_absorpt_coefficient_mu           26.742
_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         0.0415
_exptl_absorpt_correction_T_max         0.134
_shelx_estimated_absorpt_T_min          0.129
_shelx_estimated_absorpt_T_max          0.271

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

_diffrn_source                          'Enraf Nonius FR590'
_diffrn_ambient_temperature             123(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             -0.039639
_diffrn_orient_matrix_ub_12             0.044771
_diffrn_orient_matrix_ub_13             -0.015047
_diffrn_orient_matrix_ub_21             -0.0153
_diffrn_orient_matrix_ub_22             -0.06075
_diffrn_orient_matrix_ub_23             0.047855
_diffrn_orient_matrix_ub_31             0.006281
_diffrn_orient_matrix_ub_32             0.134567
_diffrn_orient_matrix_ub_33             0.02661
_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         0.0762
_diffrn_reflns_av_unetI/netI            0.0566
_diffrn_reflns_number                   15391
_diffrn_reflns_limit_h_min              -32
_diffrn_reflns_limit_h_max              32
_diffrn_reflns_limit_k_min              -9
_diffrn_reflns_limit_k_max              9
_diffrn_reflns_limit_l_min              -24
_diffrn_reflns_limit_l_max              24
_diffrn_reflns_theta_min                2.919
_diffrn_reflns_theta_max                30.02
_diffrn_reflns_theta_full               25.242
_diffrn_measured_fraction_theta_full
                                        0.997
_diffrn_measured_fraction_theta_max
                                        0.997
_diffrn_reflns_Laue_measured_fraction_full
                                        0.997
_diffrn_reflns_Laue_measured_fraction_max
                                        0.997
_diffrn_reflns_point_group_measured_fraction_full
                                        0.927
_diffrn_reflns_point_group_measured_fraction_max
                                        0.88
_reflns_Friedel_fraction_full           0.857
_reflns_Friedel_fraction_max            0.763
_reflns_Friedel_coverage                0.764
_reflns_number_total                    6829
_reflns_number_gt                       6023
_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_special_details
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef        Fsqd
_refine_ls_matrix_type                  full
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details
                      'w=1/[σ²(Fo²)+(0.0669P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment           undef
_refine_ls_extinction_method            none
_refine_ls_number_reflns                6829
_refine_ls_number_parameters            254
_refine_ls_number_restraints            2
_refine_ls_number_constraints           0
_refine_ls_R_factor_all                 0.0465
_refine_ls_R_factor_gt                  0.0406
_refine_ls_wR_factor_ref                0.1077
_refine_ls_wR_factor_gt                 0.1039
_refine_ls_goodness_of_fit_ref          1.033
_refine_ls_restrained_S_all             1.033
_refine_ls_shift/su_max                 0.082
_refine_ls_shift/su_mean                0.013
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack          0.502(19)
_refine_diff_density_max                2.816
_refine_diff_density_min                -2.241
_refine_diff_density_rms                0.301

#----------------------------------------------------------------------------#
#                   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 0.30274(5) 0.8655(2) 0.98990(7) 0.0239(3) Uani 1 1 d . . . . .
Tl2 Tl 0.54829(4) 1.0505(2) 0.09043(6) 0.0230(3) Uani 1 1 d . . . . .
Tl3 Tl 0.45073(4) 1.0512(2) 0.75738(6) 0.0239(3) Uani 1 1 d . . . . .
Tl4 Tl 0.69612(5) 0.1337(2) 0.35765(7) 0.0240(3) Uani 1 1 d . . . . .
V1 V 0.3209(2) 0.6648(8) 0.6435(4) 0.0130(10) Uani 1 1 d . . . . .
V2 V 0.5014(3) 0.3488(3) 0.4239(5) 0.0144(4) Uani 1 1 d . . . . .
V3 V 0.6761(2) 0.6681(8) 0.2057(4) 0.0146(11) Uani 1 1 d . . . . .
S1 S 0.5959(3) 0.8173(12) 0.2654(6) 0.0186(17) Uani 1 1 d . . . . .
S2 S 0.4019(3) 0.4625(13) 0.4429(5) 0.0184(17) Uani 1 1 d . . . . .
S3 S 0.3770(4) 0.3366(13) 0.6282(5) 0.0186(16) Uani 1 1 d . . . . .
P1 P 0.4237(3) 0.5175(13) 0.5533(5) 0.0135(15) Uani 1 1 d . . . . .
P2 P 0.7014(4) 0.9479(11) 0.0664(6) 0.0145(17) Uani 1 1 d . . . . .
P3 P 0.2994(4) 0.9402(11) 0.7836(5) 0.0142(16) Uani 1 1 d . . . . .
P4 P 0.5744(3) 0.5142(13) 0.2943(5) 0.0170(17) Uani 1 1 d . . . . .
S4 S 0.2711(3) 0.9988(13) 0.6705(4) 0.0146(14) Uani 1 1 d . . . . .
S5 S 0.5106(3) 0.4543(10) 0.5550(5) 0.0176(18) Uani 1 1 d . . . . .
S6 S 0.7266(3) 0.9956(12) 0.1767(5) 0.0162(16) Uani 1 1 d . . . . .
S7 S 0.7769(3) 0.8700(14) 0.0133(6) 0.0191(17) Uani 1 1 d . . . . .
S8 S 0.2240(3) 0.8673(12) 0.8332(5) 0.0137(14) Uani 1 1 d . . . . .
S9 S 0.4884(4) 0.4607(12) 0.2929(5) 0.0182(17) Uani 1 1 d . . . . .
S10 S 0.3380(3) 1.1729(12) 0.8347(5) 0.0189(17) Uani 1 1 d . . . . .
S11 S 0.6507(4) 0.6923(13) 0.0769(5) 0.0183(16) Uani 1 1 d . . . . .
S12 S 0.4033(3) 0.8148(11) 0.5800(5) 0.0146(15) Uani 1 1 d . . . . .
S13 S 0.6600(4) 1.1730(14) 0.0118(5) 0.0226(18) Uani 1 1 d . . . . .
S14 S 0.3503(3) 0.6808(12) 0.7710(5) 0.0152(15) Uani 1 1 d . . . . .
S15 S 0.6204(3) 0.3520(12) 0.2206(5) 0.0122(13) Uani 1 1 d . . . . .
S16 S 0.4983(5) 0.0256(4) 0.4242(8) 0.0211(6) Uani 1 1 d . . . . .
S17 S 0.5939(3) 0.4563(13) 0.4066(5) 0.0167(16) 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
Tl2 S13 3.066(9) . ?
Tl3 S10 3.075(8) . ?
Tl3 S16 3.166(14) 2_565 ?
V1 S14 2.341(12) . ?
V1 S12 2.436(9) . ?
V1 S4 2.504(10) . ?
V1 S6 2.505(8) 4_465 ?
V1 S3 2.512(11) . ?
V1 S7 2.511(12) 4_465 ?
V2 S16 2.096(3) . ?
V2 S17 2.289(10) . ?
V2 S5 2.414(13) . ?
V2 S9 2.435(13) . ?
V2 S2 2.456(10) . ?
V3 S11 2.342(11) . ?
V3 S1 2.362(9) . ?
V3 S15 2.441(10) . ?
V3 S6 2.483(9) . ?
V3 S8 2.505(11) 4_564 ?
V3 S4 2.546(9) 4_564 ?
S1 P4 2.092(11) . ?
S2 P1 2.035(13) . ?
S3 P1 2.082(11) . ?
P1 S12 2.041(11) . ?
P1 S5 2.064(10) . ?
P2 S13 1.990(13) . ?
P2 S11 2.043(12) . ?
P2 S6 2.044(14) . ?
P2 S7 2.066(10) . ?
P3 S10 1.969(12) . ?
P3 S8 2.026(11) . ?
P3 S14 2.072(11) . ?
P3 S4 2.124(12) . ?
P4 S15 1.994(11) . ?
P4 S9 2.033(11) . ?
P4 S17 2.059(13) . ?

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
S10 Tl3 S16 85.4(3) . 2_565 ?
S14 V1 S12 101.5(4) . . ?
S14 V1 S4 84.9(3) . . ?
S12 V1 S4 96.4(3) . . ?
S14 V1 S6 92.4(3) . 4_465 ?
S12 V1 S6 166.1(4) . 4_465 ?
S4 V1 S6 84.6(3) . 4_465 ?
S14 V1 S3 89.7(4) . . ?
S12 V1 S3 82.8(3) . . ?
S4 V1 S3 174.2(4) . . ?
S6 V1 S3 97.6(3) 4_465 . ?
S14 V1 S7 172.4(3) . 4_465 ?
S12 V1 S7 86.0(3) . 4_465 ?
S4 V1 S7 93.8(3) . 4_465 ?
S6 V1 S7 80.0(3) 4_465 4_465 ?
S3 V1 S7 91.9(3) . 4_465 ?
S16 V2 S17 109.7(5) . . ?
S16 V2 S5 106.5(6) . . ?
S17 V2 S5 88.2(4) . . ?
S16 V2 S9 107.2(6) . . ?
S17 V2 S9 83.6(4) . . ?
S5 V2 S9 146.13(13) . . ?
S16 V2 S2 105.5(5) . . ?
S17 V2 S2 144.82(13) . . ?
S5 V2 S2 81.8(3) . . ?
S9 V2 S2 86.2(4) . . ?
S11 V3 S1 102.3(4) . . ?
S11 V3 S15 91.8(4) . . ?
S1 V3 S15 82.6(3) . . ?
S11 V3 S6 81.8(3) . . ?
S1 V3 S6 96.9(3) . . ?
S15 V3 S6 173.4(4) . . ?
S11 V3 S8 168.1(3) . 4_564 ?
S1 V3 S8 89.1(4) . 4_564 ?
S15 V3 S8 93.3(3) . 4_564 ?
S6 V3 S8 93.2(3) . 4_564 ?
S11 V3 S4 90.1(3) . 4_564 ?
S1 V3 S4 167.6(4) . 4_564 ?
S15 V3 S4 97.7(3) . 4_564 ?
S6 V3 S4 84.2(3) . 4_564 ?
S8 V3 S4 78.5(3) 4_564 4_564 ?
P4 S1 V3 85.2(4) . . ?
P1 S2 V2 87.6(4) . . ?
P1 S3 V1 82.4(4) . . ?
S2 P1 S12 109.3(5) . . ?
S2 P1 S5 102.2(5) . . ?
S12 P1 S5 114.5(5) . . ?
S2 P1 S3 112.4(5) . . ?
S12 P1 S3 105.1(5) . . ?
S5 P1 S3 113.5(5) . . ?
S13 P2 S11 111.2(6) . . ?
S13 P2 S6 118.6(5) . . ?
S11 P2 S6 101.3(5) . . ?
S13 P2 S7 111.7(6) . . ?
S11 P2 S7 109.8(5) . . ?
S6 P2 S7 103.4(5) . . ?
S10 P3 S8 112.0(5) . . ?
S10 P3 S14 114.3(6) . . ?
S8 P3 S14 110.9(5) . . ?
S10 P3 S4 115.2(5) . . ?
S8 P3 S4 100.8(5) . . ?
S14 P3 S4 102.4(5) . . ?
S15 P4 S9 116.1(5) . . ?
S15 P4 S17 114.6(5) . . ?
S9 P4 S17 100.7(5) . . ?
S15 P4 S1 101.8(4) . . ?
S9 P4 S1 113.3(5) . . ?
S17 P4 S1 110.7(6) . . ?
P3 S4 V1 83.4(4) . . ?
P3 S4 V3 87.4(4) . 4_465 ?
V1 S4 V3 94.8(3) . 4_465 ?
P1 S5 V2 88.1(4) . . ?
P2 S6 V3 86.3(4) . . ?
P2 S6 V1 87.6(4) . 4_564 ?
V3 S6 V1 96.4(3) . 4_564 ?
P2 S7 V1 87.0(4) . 4_564 ?
P3 S8 V3 90.7(4) . 4_465 ?
P4 S9 V2 85.9(4) . . ?
P3 S10 Tl3 89.3(4) . . ?
P2 S11 V3 90.1(5) . . ?
P1 S12 V1 85.2(3) . . ?
P2 S13 Tl2 90.0(4) . . ?
P3 S14 V1 88.7(4) . . ?
P4 S15 V3 85.3(4) . . ?
V2 S16 Tl3 99.6(5) . 2_564 ?
P4 S17 V2 89.2(5) . . ?


# END of CIF
