#\#CIF_1.1

#  CIF produced by WinGX routine CIF_UPDATE
#  Created on 2022-07-19 at 14:51:13
#  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  : new project

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

data_global

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

_audit_creation_date            2022-07-19
_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                    2022-07-19T14:51:13-00:00
_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                   'P4 Rb5 S12 V'
_chemical_formula_weight                986.89

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

_symmetry_cell_setting                  tetragonal
_symmetry_space_group_name_H-M          'P 42/m'
_symmetry_space_group_name_Hall         '-P 4c'
_symmetry_Int_Tables_number             84
loop_
    _symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z+1/2'
'y, -x, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z-1/2'
'-y, x, -z-1/2'

_cell_length_a                          13.0015(11)
_cell_length_b                          13.0015(11)
_cell_length_c                          7.0289(7)
_cell_angle_alpha                       90
_cell_angle_beta                        90
_cell_angle_gamma                       90
_cell_volume                            1188.2(2)
_cell_formula_units_Z                   2
_cell_measurement_temperature           123(2)
_cell_measurement_reflns_used           47214
_cell_measurement_theta_min             2.91
_cell_measurement_theta_max             27.48
_cell_measurement_wavelength            0.71073

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

_exptl_crystal_size_max                 0.066
_exptl_crystal_size_mid                 0.06
_exptl_crystal_size_min                 0.042
_exptl_crystal_density_diffrn           2.759
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    920
loop_
    _exptl_crystal_face_index_h
    _exptl_crystal_face_index_k
    _exptl_crystal_face_index_l
    _exptl_crystal_face_perp_dist
0 1 0 0.033
0 -1 0 0.027
1 0 0 0.033
-3 1 0 0.033
0 -1 -1 0.024
0 1 1 0.018
0 8 -7 0.027
0 -2 1 0.029
-1 0 -2 0.04
2 0 -3 0.034


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

_exptl_absorpt_coefficient_mu           11.905
_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         0.4972
_exptl_absorpt_correction_T_max         0.6227
_shelx_estimated_absorpt_T_min          0.507
_shelx_estimated_absorpt_T_max          0.635

#----------------------------------------------------------------------------#
#                   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             -0.040086
_diffrn_orient_matrix_ub_12             -0.058718
_diffrn_orient_matrix_ub_13             0.054282
_diffrn_orient_matrix_ub_21             0.065484
_diffrn_orient_matrix_ub_22             -0.033382
_diffrn_orient_matrix_ub_23             0.041906
_diffrn_orient_matrix_ub_31             -0.004559
_diffrn_orient_matrix_ub_32             0.036792
_diffrn_orient_matrix_ub_33             0.124652
_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         0.0933
_diffrn_reflns_av_unetI/netI            0.0453
_diffrn_reflns_number                   17930
_diffrn_reflns_limit_h_min              -16
_diffrn_reflns_limit_h_max              16
_diffrn_reflns_limit_k_min              -16
_diffrn_reflns_limit_k_max              16
_diffrn_reflns_limit_l_min              -9
_diffrn_reflns_limit_l_max              9
_diffrn_reflns_theta_min                3.134
_diffrn_reflns_theta_max                27.515
_diffrn_reflns_theta_full               25.242
_diffrn_measured_fraction_theta_full
                                        0.998
_diffrn_measured_fraction_theta_max
                                        0.998
_diffrn_reflns_Laue_measured_fraction_full
                                        0.998
_diffrn_reflns_Laue_measured_fraction_max
                                        0.998
_diffrn_reflns_point_group_measured_fraction_full
                                        0.998
_diffrn_reflns_point_group_measured_fraction_max
                                        0.998
_reflns_Friedel_coverage                0
_reflns_number_total                    1474
_reflns_number_gt                       1069
_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)+(0.0510P)²+10.8216P] 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              0.0003(2)
_refine_ls_number_reflns                1474
_refine_ls_number_parameters            64
_refine_ls_number_restraints            0
_refine_ls_number_constraints           0
_refine_ls_R_factor_all                 0.0801
_refine_ls_R_factor_gt                  0.0486
_refine_ls_wR_factor_ref                0.1312
_refine_ls_wR_factor_gt                 0.1159
_refine_ls_goodness_of_fit_ref          1.061
_refine_ls_restrained_S_all             1.061
_refine_ls_shift/su_max                 0
_refine_ls_shift/su_mean                0
_refine_diff_density_max                1.71
_refine_diff_density_min                -2.989
_refine_diff_density_rms                0.216

#----------------------------------------------------------------------------#
#                   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'
Rb Rb -0.9393 2.9676 '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'
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
Rb1 Rb 0.96792(8) 0.67917(8) 0.5 0.0280(3) Uani 1 2 d S T P . .
Rb2 Rb 0.67297(9) 0.66708(9) 1 0.0374(3) Uani 1 2 d S T P . .
Rb3 Rb 1 1 0.5 0.0713(7) Uani 1 4 d S T P . .
V1 V 0.5 1 0.5 0.0207(5) Uani 1 4 d S T P . .
S1 S 0.68176(19) 1.03057(19) 0.5 0.0227(5) Uani 1 2 d S T P . .
S2 S 0.52018(13) 0.85431(14) 0.2701(3) 0.0243(4) Uani 1 1 d . . . . .
S3 S 0.81770(14) 0.85134(15) 0.7401(3) 0.0279(4) Uani 1 1 d . . . . .
S4 S 0.6184(2) 0.6437(2) 0.5 0.0339(7) Uani 1 2 d S T P . .
P1 P 0.5957(2) 0.7937(2) 0.5 0.0230(6) Uani 1 2 d S T P . .
P2 P 0.7414(2) 0.8832(2) 0.5 0.0236(6) Uani 1 2 d S T P . .



#----------------------------------------------------------------------------#
#                   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
Rb1 S3 3.417(2) . ?
Rb1 S3 3.417(2) 6_556 ?
Rb1 S3 3.479(2) 8_757 ?
Rb1 S3 3.479(2) 3_754 ?
Rb1 S1 3.5147(4) 3_755 ?
Rb1 S1 3.5147(4) 3_754 ?
Rb1 S2 3.5360(19) 7_566 ?
Rb1 S2 3.5360(19) 4_565 ?
Rb1 S2 3.636(2) 3_755 ?
Rb1 S2 3.636(2) 8_756 ?
Rb1 P2 3.964(3) . ?
Rb1 Rb3 4.1921(11) . ?
Rb2 S3 3.552(2) . ?
Rb2 S3 3.552(2) 6_557 ?
Rb2 S4 3.5982(8) 1_556 ?
Rb2 S4 3.5982(8) . ?
Rb2 S2 3.671(2) 1_556 ?
Rb2 S2 3.671(2) 6_556 ?
Rb2 S4 3.731(3) 7_567 ?
Rb2 S2 3.755(2) 4_565 ?
Rb2 S2 3.755(2) 7_567 ?
Rb2 P1 3.760(3) 7_567 ?
Rb2 S1 3.859(3) 3_755 ?
Rb2 P1 4.0092(14) 1_556 ?
Rb3 S3 3.4931(19) 6_556 ?
Rb3 S3 3.4931(19) 2_775 ?
Rb3 S3 3.4931(19) 5_776 ?
Rb3 S3 3.4931(19) . ?
Rb3 Rb3 3.5144(4) 3_755 ?
Rb3 Rb3 3.5144(4) 3_754 ?
Rb3 S3 3.5622(18) 7_577 ?
Rb3 S3 3.5622(18) 3_754 ?
Rb3 S3 3.5622(18) 8_757 ?
Rb3 S3 3.5622(18) 4_574 ?
Rb3 P2 3.689(3) 5_776 ?
Rb3 P2 3.689(3) . ?
V1 S1 2.396(2) . ?
V1 S1 2.396(2) 5_676 ?
V1 S2 2.5037(18) . ?
V1 S2 2.5037(18) 5_676 ?
V1 S2 2.5037(18) 6_556 ?
V1 S2 2.5037(18) 2_675 ?
S1 P2 2.067(4) . ?
S2 P1 2.048(2) . ?
S3 P2 2.001(2) . ?
S4 P1 1.973(4) . ?
P1 P2 2.223(4) . ?

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
S3 Rb1 S3 59.21(6) . 6_556 ?
S3 Rb1 S3 77.73(6) . 8_757 ?
S3 Rb1 S3 107.83(6) 6_556 8_757 ?
S3 Rb1 S3 107.83(6) . 3_754 ?
S3 Rb1 S3 77.73(6) 6_556 3_754 ?
S3 Rb1 S3 63.35(6) 8_757 3_754 ?
S3 Rb1 S1 60.19(5) . 3_755 ?
S3 Rb1 S1 119.40(6) 6_556 3_755 ?
S3 Rb1 S1 57.74(5) 8_757 3_755 ?
S3 Rb1 S1 121.09(6) 3_754 3_755 ?
S3 Rb1 S1 119.40(6) . 3_754 ?
S3 Rb1 S1 60.20(5) 6_556 3_754 ?
S3 Rb1 S1 121.09(6) 8_757 3_754 ?
S3 Rb1 S1 57.74(5) 3_754 3_754 ?
S1 Rb1 S1 178.73(9) 3_755 3_754 ?
S3 Rb1 S2 120.44(5) . 7_566 ?
S3 Rb1 S2 88.64(5) 6_556 7_566 ?
S3 Rb1 S2 160.66(5) 8_757 7_566 ?
S3 Rb1 S2 112.32(4) 3_754 7_566 ?
S1 Rb1 S2 123.11(6) 3_755 7_566 ?
S1 Rb1 S2 58.17(5) 3_754 7_566 ?
S3 Rb1 S2 88.64(5) . 4_565 ?
S3 Rb1 S2 120.44(5) 6_556 4_565 ?
S3 Rb1 S2 112.32(4) 8_757 4_565 ?
S3 Rb1 S2 160.66(5) 3_754 4_565 ?
S1 Rb1 S2 58.17(5) 3_755 4_565 ?
S1 Rb1 S2 123.11(6) 3_754 4_565 ?
S2 Rb1 S2 64.94(6) 7_566 4_565 ?
S3 Rb1 S2 118.55(4) . 3_755 ?
S3 Rb1 S2 173.62(5) 6_556 3_755 ?
S3 Rb1 S2 65.85(4) 8_757 3_755 ?
S3 Rb1 S2 98.00(5) 3_754 3_755 ?
S1 Rb1 S2 58.66(5) 3_755 3_755 ?
S1 Rb1 S2 121.60(6) 3_754 3_755 ?
S2 Rb1 S2 97.42(5) 7_566 3_755 ?
S2 Rb1 S2 64.44(5) 4_565 3_755 ?
S3 Rb1 S2 173.62(5) . 8_756 ?
S3 Rb1 S2 118.55(4) 6_556 8_756 ?
S3 Rb1 S2 98.00(5) 8_757 8_756 ?
S3 Rb1 S2 65.85(4) 3_754 8_756 ?
S1 Rb1 S2 121.60(6) 3_755 8_756 ?
S1 Rb1 S2 58.66(5) 3_754 8_756 ?
S2 Rb1 S2 64.44(5) 7_566 8_756 ?
S2 Rb1 S2 97.42(5) 4_565 8_756 ?
S2 Rb1 S2 62.95(6) 3_755 8_756 ?
S3 Rb1 P2 30.32(3) . . ?
S3 Rb1 P2 30.32(3) 6_556 . ?
S3 Rb1 P2 98.94(5) 8_757 . ?
S3 Rb1 P2 98.94(5) 3_754 . ?
S1 Rb1 P2 89.87(4) 3_755 . ?
S1 Rb1 P2 89.87(4) 3_754 . ?
S2 Rb1 P2 100.38(5) 7_566 . ?
S2 Rb1 P2 100.38(5) 4_565 . ?
S2 Rb1 P2 148.52(3) 3_755 . ?
S2 Rb1 P2 148.52(3) 8_756 . ?
S3 Rb1 Rb3 53.48(3) . . ?
S3 Rb1 Rb3 53.48(3) 6_556 . ?
S3 Rb1 Rb3 54.38(3) 8_757 . ?
S3 Rb1 Rb3 54.38(3) 3_754 . ?
S1 Rb1 Rb3 89.42(4) 3_755 . ?
S1 Rb1 Rb3 89.42(4) 3_754 . ?
S2 Rb1 Rb3 140.44(3) 7_566 . ?
S2 Rb1 Rb3 140.44(3) 4_565 . ?
S2 Rb1 Rb3 120.17(4) 3_755 . ?
S2 Rb1 Rb3 120.17(4) 8_756 . ?
P2 Rb1 Rb3 53.70(4) . . ?
S3 Rb2 S3 61.89(6) . 6_557 ?
S3 Rb2 S4 131.58(6) . 1_556 ?
S3 Rb2 S4 70.07(6) 6_557 1_556 ?
S3 Rb2 S4 70.07(6) . . ?
S3 Rb2 S4 131.58(6) 6_557 . ?
S4 Rb2 S4 155.23(11) 1_556 . ?
S3 Rb2 S2 96.05(5) . 1_556 ?
S3 Rb2 S2 64.75(4) 6_557 1_556 ?
S4 Rb2 S2 56.23(5) 1_556 1_556 ?
S4 Rb2 S2 117.02(6) . 1_556 ?
S3 Rb2 S2 64.75(4) . 6_556 ?
S3 Rb2 S2 96.05(5) 6_557 6_556 ?
S4 Rb2 S2 117.02(6) 1_556 6_556 ?
S4 Rb2 S2 56.23(5) . 6_556 ?
S2 Rb2 S2 62.28(6) 1_556 6_556 ?
S3 Rb2 S4 136.46(5) . 7_567 ?
S3 Rb2 S4 136.47(5) 6_557 7_567 ?
S4 Rb2 S4 84.03(5) 1_556 7_567 ?
S4 Rb2 S4 84.03(5) . 7_567 ?
S2 Rb2 S4 127.19(5) 1_556 7_567 ?
S2 Rb2 S4 127.19(5) 6_556 7_567 ?
S3 Rb2 S2 83.30(5) . 4_565 ?
S3 Rb2 S2 109.03(5) 6_557 4_565 ?
S4 Rb2 S2 119.31(6) 1_556 4_565 ?
S4 Rb2 S2 69.43(5) . 4_565 ?
S2 Rb2 S2 172.92(5) 1_556 4_565 ?
S2 Rb2 S2 123.175(18) 6_556 4_565 ?
S4 Rb2 S2 54.48(5) 7_567 4_565 ?
S3 Rb2 S2 109.03(5) . 7_567 ?
S3 Rb2 S2 83.30(5) 6_557 7_567 ?
S4 Rb2 S2 69.43(5) 1_556 7_567 ?
S4 Rb2 S2 119.31(6) . 7_567 ?
S2 Rb2 S2 123.175(18) 1_556 7_567 ?
S2 Rb2 S2 172.92(5) 6_556 7_567 ?
S4 Rb2 S2 54.48(5) 7_567 7_567 ?
S2 Rb2 S2 50.99(6) 4_565 7_567 ?
S3 Rb2 P1 113.05(5) . 7_567 ?
S3 Rb2 P1 113.05(5) 6_557 7_567 ?
S4 Rb2 P1 90.32(5) 1_556 7_567 ?
S4 Rb2 P1 90.33(5) . 7_567 ?
S2 Rb2 P1 145.95(4) 1_556 7_567 ?
S2 Rb2 P1 145.95(4) 6_556 7_567 ?
S4 Rb2 P1 30.54(6) 7_567 7_567 ?
S2 Rb2 P1 31.63(4) 4_565 7_567 ?
S2 Rb2 P1 31.63(4) 7_567 7_567 ?
S3 Rb2 S1 55.77(4) . 3_755 ?
S3 Rb2 S1 55.77(4) 6_557 3_755 ?
S4 Rb2 S1 101.60(5) 1_556 3_755 ?
S4 Rb2 S1 101.60(5) . 3_755 ?
S2 Rb2 S1 120.51(5) 1_556 3_755 ?
S2 Rb2 S1 120.51(5) 6_556 3_755 ?
S4 Rb2 S1 98.69(6) 7_567 3_755 ?
S2 Rb2 S1 53.48(4) 4_565 3_755 ?
S2 Rb2 S1 53.48(4) 7_567 3_755 ?
P1 Rb2 S1 68.15(6) 7_567 3_755 ?
S3 Rb2 P1 107.85(6) . 1_556 ?
S3 Rb2 P1 53.49(5) 6_557 1_556 ?
S4 Rb2 P1 29.43(5) 1_556 1_556 ?
S4 Rb2 P1 147.29(6) . 1_556 ?
S2 Rb2 P1 30.53(4) 1_556 1_556 ?
S2 Rb2 P1 92.59(5) 6_556 1_556 ?
S4 Rb2 P1 112.52(4) 7_567 1_556 ?
S2 Rb2 P1 143.23(5) 4_565 1_556 ?
S2 Rb2 P1 92.66(4) 7_567 1_556 ?
P1 Rb2 P1 118.55(4) 7_567 1_556 ?
S1 Rb2 P1 103.30(4) 3_755 1_556 ?
S3 Rb3 S3 180 6_556 2_775 ?
S3 Rb3 S3 122.21(6) 6_556 5_776 ?
S3 Rb3 S3 57.79(6) 2_775 5_776 ?
S3 Rb3 S3 57.79(6) 6_556 . ?
S3 Rb3 S3 122.21(6) 2_775 . ?
S3 Rb3 S3 180 5_776 . ?
S3 Rb3 Rb3 118.89(3) 6_556 3_755 ?
S3 Rb3 Rb3 61.11(3) 2_775 3_755 ?
S3 Rb3 Rb3 118.89(3) 5_776 3_755 ?
S3 Rb3 Rb3 61.11(3) . 3_755 ?
S3 Rb3 Rb3 61.11(3) 6_556 3_754 ?
S3 Rb3 Rb3 118.89(3) 2_775 3_754 ?
S3 Rb3 Rb3 61.11(3) 5_776 3_754 ?
S3 Rb3 Rb3 118.89(3) . 3_754 ?
Rb3 Rb3 Rb3 180 3_755 3_754 ?
S3 Rb3 S3 104.346(14) 6_556 7_577 ?
S3 Rb3 S3 75.654(14) 2_775 7_577 ?
S3 Rb3 S3 104.346(14) 5_776 7_577 ?
S3 Rb3 S3 75.655(14) . 7_577 ?
Rb3 Rb3 S3 59.15(3) 3_755 7_577 ?
Rb3 Rb3 S3 120.85(3) 3_754 7_577 ?
S3 Rb3 S3 75.654(14) 6_556 3_754 ?
S3 Rb3 S3 104.346(14) 2_775 3_754 ?
S3 Rb3 S3 75.654(14) 5_776 3_754 ?
S3 Rb3 S3 104.345(14) . 3_754 ?
Rb3 Rb3 S3 120.85(3) 3_755 3_754 ?
Rb3 Rb3 S3 59.15(3) 3_754 3_754 ?
S3 Rb3 S3 180 7_577 3_754 ?
S3 Rb3 S3 104.346(14) 6_556 8_757 ?
S3 Rb3 S3 75.654(14) 2_775 8_757 ?
S3 Rb3 S3 104.346(14) 5_776 8_757 ?
S3 Rb3 S3 75.654(14) . 8_757 ?
Rb3 Rb3 S3 59.15(3) 3_755 8_757 ?
Rb3 Rb3 S3 120.85(3) 3_754 8_757 ?
S3 Rb3 S3 118.30(6) 7_577 8_757 ?
S3 Rb3 S3 61.70(6) 3_754 8_757 ?
S3 Rb3 S3 75.654(14) 6_556 4_574 ?
S3 Rb3 S3 104.346(14) 2_775 4_574 ?
S3 Rb3 S3 75.654(14) 5_776 4_574 ?
S3 Rb3 S3 104.346(14) . 4_574 ?
Rb3 Rb3 S3 120.85(3) 3_755 4_574 ?
Rb3 Rb3 S3 59.15(3) 3_754 4_574 ?
S3 Rb3 S3 61.70(6) 7_577 4_574 ?
S3 Rb3 S3 118.30(6) 3_754 4_574 ?
S3 Rb3 S3 180 8_757 4_574 ?
S3 Rb3 P2 147.79(3) 6_556 5_776 ?
S3 Rb3 P2 32.21(3) 2_775 5_776 ?
S3 Rb3 P2 32.21(3) 5_776 5_776 ?
S3 Rb3 P2 147.79(3) . 5_776 ?
Rb3 Rb3 P2 90 3_755 5_776 ?
Rb3 Rb3 P2 90 3_754 5_776 ?
S3 Rb3 P2 102.75(5) 7_577 5_776 ?
S3 Rb3 P2 77.25(5) 3_754 5_776 ?
S3 Rb3 P2 77.25(5) 8_757 5_776 ?
S3 Rb3 P2 102.75(5) 4_574 5_776 ?
S3 Rb3 P2 32.21(3) 6_556 . ?
S3 Rb3 P2 147.79(3) 2_775 . ?
S3 Rb3 P2 147.79(3) 5_776 . ?
S3 Rb3 P2 32.21(3) . . ?
Rb3 Rb3 P2 90 3_755 . ?
Rb3 Rb3 P2 90 3_754 . ?
S3 Rb3 P2 77.25(5) 7_577 . ?
S3 Rb3 P2 102.75(5) 3_754 . ?
S3 Rb3 P2 102.75(5) 8_757 . ?
S3 Rb3 P2 77.25(5) 4_574 . ?
P2 Rb3 P2 180 5_776 . ?
S1 V1 S1 180 . 5_676 ?
S1 V1 S2 91.27(6) . . ?
S1 V1 S2 88.73(6) 5_676 . ?
S1 V1 S2 88.73(6) . 5_676 ?
S1 V1 S2 91.27(6) 5_676 5_676 ?
S2 V1 S2 180 . 5_676 ?
S1 V1 S2 91.27(6) . 6_556 ?
S1 V1 S2 88.73(6) 5_676 6_556 ?
S2 V1 S2 80.40(8) . 6_556 ?
S2 V1 S2 99.60(8) 5_676 6_556 ?
S1 V1 S2 88.73(6) . 2_675 ?
S1 V1 S2 91.27(6) 5_676 2_675 ?
S2 V1 S2 99.60(8) . 2_675 ?
S2 V1 S2 80.40(8) 5_676 2_675 ?
S2 V1 S2 180 6_556 2_675 ?
S1 V1 Rb1 56.047(12) . 7_577 ?
S1 V1 Rb1 123.953(12) 5_676 7_577 ?
S2 V1 Rb1 123.52(4) . 7_577 ?
S2 V1 Rb1 56.48(4) 5_676 7_577 ?
S2 V1 Rb1 58.76(4) 6_556 7_577 ?
S2 V1 Rb1 121.24(4) 2_675 7_577 ?
S1 V1 Rb1 123.953(12) . 3_654 ?
S1 V1 Rb1 56.047(12) 5_676 3_654 ?
S2 V1 Rb1 56.48(4) . 3_654 ?
S2 V1 Rb1 123.52(4) 5_676 3_654 ?
S2 V1 Rb1 121.24(4) 6_556 3_654 ?
S2 V1 Rb1 58.76(4) 2_675 3_654 ?
Rb1 V1 Rb1 180 7_577 3_654 ?
S1 V1 Rb1 56.047(12) . 7_576 ?
S1 V1 Rb1 123.953(12) 5_676 7_576 ?
S2 V1 Rb1 58.76(4) . 7_576 ?
S2 V1 Rb1 121.24(4) 5_676 7_576 ?
S2 V1 Rb1 123.52(4) 6_556 7_576 ?
S2 V1 Rb1 56.48(4) 2_675 7_576 ?
Rb1 V1 Rb1 112.09(2) 7_577 7_576 ?
Rb1 V1 Rb1 67.91(2) 3_654 7_576 ?
S1 V1 Rb1 123.953(12) . 3_655 ?
S1 V1 Rb1 56.047(12) 5_676 3_655 ?
S2 V1 Rb1 121.24(4) . 3_655 ?
S2 V1 Rb1 58.76(4) 5_676 3_655 ?
S2 V1 Rb1 56.48(4) 6_556 3_655 ?
S2 V1 Rb1 123.52(4) 2_675 3_655 ?
Rb1 V1 Rb1 67.91(2) 7_577 3_655 ?
Rb1 V1 Rb1 112.09(2) 3_654 3_655 ?
Rb1 V1 Rb1 180.00(3) 7_576 3_655 ?
P2 S1 V1 102.48(12) . . ?
P2 S1 Rb1 90.50(5) . 7_577 ?
V1 S1 Rb1 89.51(4) . 7_577 ?
P2 S1 Rb1 90.50(5) . 7_576 ?
V1 S1 Rb1 89.51(4) . 7_576 ?
Rb1 S1 Rb1 178.73(9) 7_577 7_576 ?
P2 S1 Rb2 160.80(13) . 7_577 ?
V1 S1 Rb2 96.71(7) . 7_577 ?
Rb1 S1 Rb2 89.65(5) 7_577 7_577 ?
Rb1 S1 Rb2 89.65(5) 7_576 7_577 ?
P1 S2 V1 80.31(9) . . ?
P1 S2 Rb1 159.30(10) . 3_654 ?
V1 S2 Rb1 87.35(5) . 3_654 ?
P1 S2 Rb1 112.58(10) . 7_576 ?
V1 S2 Rb1 85.16(5) . 7_576 ?
Rb1 S2 Rb1 82.58(5) 3_654 7_576 ?
P1 S2 Rb2 83.90(8) . 1_554 ?
V1 S2 Rb2 153.15(7) . 1_554 ?
Rb1 S2 Rb2 113.33(5) 3_654 1_554 ?
Rb1 S2 Rb2 81.02(4) 7_576 1_554 ?
P1 S2 Rb2 74.32(9) . 3_654 ?
V1 S2 Rb2 97.43(5) . 3_654 ?
Rb1 S2 Rb2 91.04(5) 3_654 3_654 ?
Rb1 S2 Rb2 173.01(6) 7_576 3_654 ?
Rb2 S2 Rb2 99.04(5) 1_554 3_654 ?
P2 S3 Rb1 90.14(9) . . ?
P2 S3 Rb1 92.65(9) . 7_577 ?
Rb1 S3 Rb1 176.25(6) . 7_577 ?
P2 S3 Rb3 79.30(9) . . ?
Rb1 S3 Rb3 74.69(4) . . ?
Rb1 S3 Rb3 103.37(5) 7_577 . ?
P2 S3 Rb2 108.10(10) . . ?
Rb1 S3 Rb2 96.60(5) . . ?
Rb1 S3 Rb2 84.91(5) 7_577 . ?
Rb3 S3 Rb2 168.85(6) . . ?
P2 S3 Rb3 130.54(11) . 3_755 ?
Rb1 S3 Rb3 103.21(5) . 3_755 ?
Rb1 S3 Rb3 73.07(4) 7_577 3_755 ?
Rb3 S3 Rb3 59.74(3) . 3_755 ?
Rb2 S3 Rb3 117.05(5) . 3_755 ?
P1 S4 Rb2 86.91(5) . . ?
P1 S4 Rb2 86.91(5) . 1_554 ?
Rb2 S4 Rb2 155.23(11) . 1_554 ?
P1 S4 Rb2 75.53(12) . 3_654 ?
Rb2 S4 Rb2 100.81(5) . 3_654 ?
Rb2 S4 Rb2 100.81(5) 1_554 3_654 ?
S4 P1 S2 116.86(11) . 6_556 ?
S4 P1 S2 116.87(11) . . ?
S2 P1 S2 104.19(15) 6_556 . ?
S4 P1 P2 112.93(17) . . ?
S2 P1 P2 101.96(11) 6_556 . ?
S2 P1 P2 101.96(11) . . ?
S4 P1 Rb2 73.93(12) . 3_654 ?
S2 P1 Rb2 74.05(9) 6_556 3_654 ?
S2 P1 Rb2 74.05(9) . 3_654 ?
P2 P1 Rb2 173.14(13) . 3_654 ?
S4 P1 Rb2 63.66(4) . . ?
S2 P1 Rb2 65.57(6) 6_556 . ?
S2 P1 Rb2 165.86(11) . . ?
P2 P1 Rb2 90.07(6) . . ?
Rb2 P1 Rb2 93.22(5) 3_654 . ?
S4 P1 Rb2 63.66(4) . 1_554 ?
S2 P1 Rb2 165.87(11) 6_556 1_554 ?
S2 P1 Rb2 65.57(6) . 1_554 ?
P2 P1 Rb2 90.07(6) . 1_554 ?
Rb2 P1 Rb2 93.22(5) 3_654 1_554 ?
Rb2 P1 Rb2 122.47(7) . 1_554 ?
S3 P2 S3 115.00(16) 6_556 . ?
S3 P2 S1 112.20(10) 6_556 . ?
S3 P2 S1 112.20(10) . . ?
S3 P2 P1 108.31(11) 6_556 . ?
S3 P2 P1 108.31(11) . . ?
S1 P2 P1 99.52(14) . . ?
S3 P2 Rb3 68.49(9) 6_556 . ?
S3 P2 Rb3 68.49(9) . . ?
S1 P2 Rb3 87.73(11) . . ?
P1 P2 Rb3 172.76(13) . . ?
S3 P2 Rb1 59.54(8) 6_556 . ?
S3 P2 Rb1 59.54(8) . . ?
S1 P2 Rb1 154.04(13) . . ?
P1 P2 Rb1 106.44(11) . . ?
Rb3 P2 Rb1 66.31(5) . . ?


# END of CIF
