data_XeF5Ti3F13
_audit_creation_date              2014-04-09
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
#==============================================================================
#
# SUBMISSION DETAILS
# Name and address of author for correspondence
 
_publ_contact_author_name       'Mazej, Zoran'
_publ_contact_author_address
;
Department of Inorganic Chemistry and Technology
Jožef Stefan Institute
Jamova 39
1000 Ljubljana
SLOVENIA
;
_publ_contact_author_email       'zoran.mazej@ijs.si'
_publ_contact_author_fax         '+38614773155'
_publ_contact_author_phone       '+38614773301'
 
 
_publ_contact_letter
;
 Submission dated :2014-06-17
 
Please consider this CIF submission for publication in Acta Cryst. Section
C.  I certify that all authors have seen and approved of this submission,
that all have made significant scientific contributions to the work reported,
and that all share responsibility and accountability for the results.
 
The CIF has passed the Chester CHECKCIF routines and all possible Alerts
have been responded to.  The CIF also gives a satisfactory PRINTCIF file.
 
When you reply by e-mail with your reference number I will return the
Copyright Transfer Form.
 
The Structure Factor Listing (in CIF format) and any artwork (Schemes,
Figures) as HPGL, PostScript, TIFF or encapsulated PostScript files will be
transferred to Chester by ftp as instructed in Notes for Authors 1.9.
 
<Insert NAME here>
 
 
;
 
_publ_requested_journal              'New J. Chem.'
_publ_requested_category             ?   # one of FI/FM/FO
 
#==============================================================================
#
# TITLE AND AUTHOR LIST
 
_publ_section_title
;
 ?
;
 
_publ_section_title_footnote
;
?
;
 
loop_
_publ_author_name
_publ_author_address
'Mazej, Zoran'
;
Department of Inorganic Chemistry and Technology
Jožef Stefan Institute
Jamova 39 1000 Ljubljana
SLOVENIA
;
 
'Goreshnik, Evgeny'
;
Department of Inorganic Chemistry and Technology
Jožef Stefan Institute
Jamova 39 1000 Ljubljana
SLOVENIA
;
 
#==============================================================================

# TEXT
 
_publ_section_synopsis
; ?
;
# A synopsis (< 40 words) in place of the ? character is REQUIRED for
# inorganic structure papers in Acta Cryst C.
#
_publ_section_abstract
; ?
;
# Replace the ? character with a concise structurally-informative abstract
# The abstract should state the formula and systematic compound name if not
# already in the title.  It should also report any crystallographic symmetry
# (not 1) required of the structure by the space group.  Do not give crystal
# data here.
# -----------------------------------------------------------------------------

_chemical_formula_moiety          'F26 Ti6, 2(F5 Xe)'
_chemical_formula_sum             'F36 Ti6 Xe2'
_chemical_formula_weight          1233.80

loop_
  _atom_type_symbol
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
  _atom_type_scat_dispersion_source
 F 0.01794 0.01033 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
 Xe -0.30582 2.04728 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
 Ti 0.29130 0.45317 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system       'triclinic'
_space_group_IT_number            2
_space_group_name_H-M_alt         'P -1'
_space_group_name_Hall            '-P 1'
loop_
  _space_group_symop_id
  _space_group_symop_operation_xyz
 1 x,y,z
 2 -x,-y,-z

_cell_length_a                    9.7699(6)
_cell_length_b                    11.0276(6)
_cell_length_c                    13.4581(7)
_cell_angle_alpha                 89.601(5)
_cell_angle_beta                  69.992(5)
_cell_angle_gamma                 77.717(5)
_cell_volume                      1327.82(14)
_cell_formula_units_Z             2
_cell_measurement_reflns_used     4483
_cell_measurement_temperature     150.00(10)
_cell_measurement_theta_max       29.2290
_cell_measurement_theta_min       4.0200
_exptl_absorpt_coefficient_mu     4.471
_exptl_absorpt_correction_T_max   0.933
_exptl_absorpt_correction_T_min   0.599
_exptl_absorpt_correction_type    analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.27a (release 02-12-2013 CrysAlis171 .NET)
(compiled Dec  2 2013,13:24:55)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour             colourless
_exptl_crystal_colour_primary     colourless
_exptl_crystal_density_diffrn     3.0857
_exptl_crystal_description        needle
_exptl_crystal_F_000              1128
_exptl_crystal_size_max           0.4274
_exptl_crystal_size_mid           0.1085
_exptl_crystal_size_min           0.031
_diffrn_reflns_av_R_equivalents   0.0470
_diffrn_reflns_av_unetI/netI      0.0754
_diffrn_reflns_limit_h_max        13
_diffrn_reflns_limit_h_min        -13
_diffrn_reflns_limit_k_max        10
_diffrn_reflns_limit_k_min        -15
_diffrn_reflns_limit_l_max        17
_diffrn_reflns_limit_l_min        -18
_diffrn_reflns_number             9831
_diffrn_reflns_theta_full         25.000000
_diffrn_reflns_theta_max          29.75
_diffrn_reflns_theta_min          3.61
_diffrn_ambient_environment       N~2~
_diffrn_ambient_temperature       150.00(10)
_diffrn_detector                  'CCD plate'
_diffrn_detector_area_resol_mean  10.6426
_diffrn_detector_type             Atlas
_diffrn_measured_fraction_theta_full 0.9972
_diffrn_measured_fraction_theta_max 0.8132
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -58.00   34.00   1.0000  109.9000
omega____ theta____ kappa____ phi______ frames
    -       11.3380  -57.0000 -180.0000 92

#__ type_ start__ end____ width___ exp.time_
  2 omega  -15.00   77.00   1.0000  109.9000
omega____ theta____ kappa____ phi______ frames
    -       11.3380   77.0000   90.0000 92

#__ type_ start__ end____ width___ exp.time_
  3 omega  -17.00   82.00   1.0000  109.9000
omega____ theta____ kappa____ phi______ frames
    -       11.3380   57.0000  -30.0000 99
;
_diffrn_measurement_device        'four-circle diffractometer'
_diffrn_measurement_device_type   'New Gemini, Dual, Cu at zero, Atlas'
_diffrn_measurement_method        'ω scans'
_diffrn_orient_matrix_UB_11       0.0273985000
_diffrn_orient_matrix_UB_12       0.0447131000
_diffrn_orient_matrix_UB_13       0.0208602000
_diffrn_orient_matrix_UB_21       0.0743565000
_diffrn_orient_matrix_UB_22       -0.0310823000
_diffrn_orient_matrix_UB_23       -0.0299076000
_diffrn_orient_matrix_UB_31       -0.0022866000
_diffrn_orient_matrix_UB_32       0.0372861000
_diffrn_orient_matrix_UB_33       -0.0428102000
_diffrn_radiation_monochromator   graphite
_diffrn_radiation_probe           x-ray
_diffrn_radiation_type            'Mo K\a'
_diffrn_radiation_wavelength      0.71073
_diffrn_source                    'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage          0.0
_reflns_limit_h_max               13
_reflns_limit_h_min               -12
_reflns_limit_k_max               15
_reflns_limit_k_min               -14
_reflns_limit_l_max               18
_reflns_limit_l_min               0
_reflns_number_gt                 4404
_reflns_number_total              6162
_reflns_threshold_expression      I>=2u(I)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.27a (release 02-12-2013 CrysAlis171 .NET)
(compiled Dec  2 2013,13:24:55)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.27a (release 02-12-2013 CrysAlis171 .NET)
(compiled Dec  2 2013,13:24:55)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.27a (release 02-12-2013 CrysAlis171 .NET)
(compiled Dec  2 2013,13:24:55)
;
_computing_molecular_graphics
;
Crystal Impact GbR, Bonn, Germany (2004-2005) DIAMOND v3.1.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
 SHELXL-2014/7 (Sheldrick, 2014)
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_ls_d_res_low              5.643995
_refine_ls_hydrogen_treatment     undef
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0924P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    .
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          6164
_refine_ls_number_parameters      397
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0826
_refine_ls_R_factor_gt            0.0579
_refine_ls_wR_factor_ref          0.1540
_refine_ls_wR_factor_gt           0.1438
_refine_ls_goodness_of_fit_ref    1.001
_refine_ls_restrained_S_all       1.001
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
 
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
Xe1 Xe 0.65124(5) 0.70981(5) 0.83562(4) 0.01545(15) Uani 1 1 d . . . . .
Xe2 Xe 0.75604(6) 0.61598(5) 0.27831(4) 0.02018(16) Uani 1 1 d . . . . .
Ti1 Ti 0.78296(15) 1.05868(14) 0.75103(10) 0.0118(3) Uani 1 1 d . . . . .
Ti2 Ti 0.69867(15) 0.89155(14) 0.53941(10) 0.0122(3) Uani 1 1 d . . . . .
Ti3 Ti 0.91513(16) 1.31303(14) 0.56157(10) 0.0128(3) Uani 1 1 d . . . . .
Ti4 Ti 0.81468(15) 1.15237(14) 0.35377(10) 0.0119(3) Uani 1 1 d . . . . .
Ti5 Ti 0.72347(15) 0.99050(14) 0.13644(10) 0.0123(3) Uani 1 1 d . . . . .
Ti6 Ti 1.10560(15) 0.76949(14) 0.05118(10) 0.0128(3) Uani 1 1 d . . . . .
F1 F 0.7848(6) 0.5879(5) 0.7405(4) 0.0292(13) Uani 1 1 d . . . . .
F2 F 0.5011(6) 0.6617(5) 0.8035(4) 0.0285(13) Uani 1 1 d . . . . .
F3 F 0.6279(6) 0.5769(5) 0.9148(4) 0.0305(13) Uani 1 1 d . . . . .
F4 F 0.5174(5) 0.7887(5) 0.9621(4) 0.0238(12) Uani 1 1 d . . . . .
F5 F 0.7995(6) 0.7038(5) 0.8916(4) 0.0255(12) Uani 1 1 d . . . . .
F6 F 0.7272(6) 0.5472(5) 0.4067(4) 0.0279(12) Uani 1 1 d . . . . .
F7 F 0.5562(5) 0.6906(5) 0.3270(4) 0.0259(12) Uani 1 1 d . . . . .
F8 F 0.6789(7) 0.4864(6) 0.2599(5) 0.0358(14) Uani 1 1 d . . . . .
F9 F 0.9290(6) 0.4949(5) 0.2217(4) 0.0291(12) Uani 1 1 d . . . . .
F10 F 0.7574(6) 0.6342(5) 0.1413(4) 0.0283(12) Uani 1 1 d . . . . .
F11 F 0.7489(5) 0.9145(5) 0.8085(3) 0.0190(10) Uani 1 1 d . . . . .
F12 F 0.6031(5) 1.1446(5) 0.8142(4) 0.0234(11) Uani 1 1 d . . . . .
F13 F 0.8548(5) 1.1077(5) 0.8540(3) 0.0199(11) Uani 1 1 d . . . . .
F14 F 0.8420(5) 1.1969(5) 0.6735(3) 0.0176(10) Uani 1 1 d . . . . .
F15 F 0.7417(5) 1.0095(5) 0.6318(3) 0.0179(10) Uani 1 1 d . . . . .
F16 F 0.5128(5) 0.9675(5) 0.5944(3) 0.0197(11) Uani 1 1 d . . . . .
F17 F 0.6943(5) 0.7794(5) 0.6389(3) 0.0183(10) Uani 1 1 d . . . . .
F18 F 0.6908(5) 0.7926(5) 0.4384(3) 0.0181(10) Uani 1 1 d . . . . .
F19 F 0.9167(5) 0.8345(5) 0.4893(3) 0.0180(10) Uani 1 1 d . . . . .
F20 F 0.7440(5) 1.0189(5) 0.4404(3) 0.0167(10) Uani 1 1 d . . . . .
F21 F 0.8335(5) 1.2131(5) 0.4795(3) 0.0176(10) Uani 1 1 d . . . . .
F22 F 0.9885(6) 1.3858(5) 0.4453(4) 0.0235(12) Uani 1 1 d . . . . .
F23 F 0.7390(5) 1.4132(5) 0.6142(4) 0.0242(11) Uani 1 1 d . . . . .
F24 F 1.0109(6) 1.3666(5) 0.6387(4) 0.0201(11) Uani 1 1 d . . . . .
F25 F 1.0092(5) 1.0322(5) 0.3247(3) 0.0168(10) Uani 1 1 d . . . . .
F26 F 0.6348(5) 1.2443(5) 0.3842(4) 0.0255(12) Uani 1 1 d . . . . .
F27 F 0.9131(6) 1.2535(5) 0.2753(4) 0.0252(12) Uani 1 1 d . . . . .
F28 F 0.7983(5) 1.0651(5) 0.2386(3) 0.0194(11) Uani 1 1 d . . . . .
F29 F 0.5414(5) 1.0931(5) 0.1956(3) 0.0201(11) Uani 1 1 d . . . . .
F30 F 0.6987(5) 0.8673(5) 0.2214(4) 0.0223(11) Uani 1 1 d . . . . .
F31 F 0.9336(5) 0.9103(5) 0.0676(3) 0.0186(10) Uani 1 1 d . . . . .
F32 F 0.6837(6) 0.9318(6) 0.0326(4) 0.0269(12) Uani 1 1 d . . . . .
F33 F 1.2134(5) 0.8661(5) -0.0569(3) 0.0181(10) Uani 1 1 d . . . . .
F34 F 1.0641(6) 0.6854(6) -0.0386(4) 0.0325(13) Uani 1 1 d . . . . .
F35 F 1.2724(6) 0.6687(5) 0.0466(4) 0.0282(12) Uani 1 1 d . . . . .
F36 F 0.9853(5) 0.7167(5) 0.1700(3) 0.0210(11) Uani 1 1 d . . . . .
 
 
_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
Xe1 F1 1.812(5) . ?
Xe1 F3 1.814(5) . ?
Xe1 F5 1.837(5) . ?
Xe1 F4 1.838(5) . ?
Xe1 F2 1.841(5) . ?
Xe1 F11 2.609(5) . ?
Xe2 F8 1.806(5) . ?
Xe2 F7 1.835(5) . ?
Xe2 F6 1.838(5) . ?
Xe2 F9 1.842(6) . ?
Xe2 F10 1.849(5) . ?
Ti1 F12 1.729(5) . ?
Ti1 F11 1.807(5) . ?
Ti1 F13 1.882(5) . ?
Ti1 F15 1.892(5) . ?
Ti1 F14 1.920(5) . ?
Ti1 F25 1.974(5) 2_776 ?
Ti2 F16 1.728(5) . ?
Ti2 F18 1.781(5) . ?
Ti2 F17 1.813(5) . ?
Ti2 F20 1.944(5) . ?
Ti2 F19 1.960(5) . ?
Ti2 F15 2.007(5) . ?
Ti3 F23 1.747(5) . ?
Ti3 F22 1.751(4) . ?
Ti3 F24 1.791(5) . ?
Ti3 F19 1.981(5) 2_776 ?
Ti3 F14 2.011(5) . ?
Ti3 F21 2.015(5) . ?
Ti4 F27 1.740(5) . ?
Ti4 F26 1.743(5) . ?
Ti4 F28 1.900(5) . ?
Ti4 F21 1.905(5) . ?
Ti4 F20 1.965(5) . ?
Ti4 F25 1.987(5) . ?
Ti5 F32 1.736(5) . ?
Ti5 F30 1.772(5) . ?
Ti5 F29 1.807(5) . ?
Ti5 F31 1.947(5) . ?
Ti5 F33 1.992(5) 2_775 ?
Ti5 F28 2.015(5) . ?
Ti6 F34 1.731(5) . ?
Ti6 F35 1.749(5) . ?
Ti6 F36 1.807(4) . ?
Ti6 F33 1.941(5) . ?
Ti6 F31 1.981(5) . ?
Ti6 F13 2.048(5) 2_776 ?
F13 Ti6 2.048(5) 2_776 ?
F19 Ti3 1.981(5) 2_776 ?
F25 Ti1 1.974(5) 2_776 ?
F33 Ti5 1.992(5) 2_775 ?
 
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
F1 Xe1 F3 80.4(3) . . ?
F1 Xe1 F5 85.2(3) . . ?
F3 Xe1 F5 79.9(2) . . ?
F1 Xe1 F4 160.1(2) . . ?
F3 Xe1 F4 80.0(3) . . ?
F5 Xe1 F4 87.8(2) . . ?
F1 Xe1 F2 88.6(3) . . ?
F3 Xe1 F2 79.0(2) . . ?
F5 Xe1 F2 158.8(2) . . ?
F4 Xe1 F2 91.2(2) . . ?
F1 Xe1 F11 109.3(2) . . ?
F3 Xe1 F11 146.1(2) . . ?
F5 Xe1 F11 69.0(2) . . ?
F4 Xe1 F11 85.4(2) . . ?
F2 Xe1 F11 132.0(2) . . ?
F8 Xe2 F7 79.9(3) . . ?
F8 Xe2 F6 78.9(3) . . ?
F7 Xe2 F6 88.1(2) . . ?
F8 Xe2 F9 79.9(3) . . ?
F7 Xe2 F9 159.7(2) . . ?
F6 Xe2 F9 88.5(2) . . ?
F8 Xe2 F10 79.4(3) . . ?
F7 Xe2 F10 88.7(2) . . ?
F6 Xe2 F10 158.3(2) . . ?
F9 Xe2 F10 87.1(2) . . ?
F12 Ti1 F11 95.6(2) . . ?
F12 Ti1 F13 93.8(2) . . ?
F11 Ti1 F13 94.7(2) . . ?
F12 Ti1 F15 93.8(2) . . ?
F11 Ti1 F15 89.7(2) . . ?
F13 Ti1 F15 170.8(2) . . ?
F12 Ti1 F14 91.9(2) . . ?
F11 Ti1 F14 171.7(2) . . ?
F13 Ti1 F14 88.3(2) . . ?
F15 Ti1 F14 86.3(2) . . ?
F12 Ti1 F25 177.2(2) . 2_776 ?
F11 Ti1 F25 87.2(2) . 2_776 ?
F13 Ti1 F25 86.0(2) . 2_776 ?
F15 Ti1 F25 86.1(2) . 2_776 ?
F14 Ti1 F25 85.3(2) . 2_776 ?
F16 Ti2 F18 100.5(2) . . ?
F16 Ti2 F17 96.2(2) . . ?
F18 Ti2 F17 98.0(2) . . ?
F16 Ti2 F20 92.4(2) . . ?
F18 Ti2 F20 90.9(2) . . ?
F17 Ti2 F20 166.2(2) . . ?
F16 Ti2 F19 168.6(2) . . ?
F18 Ti2 F19 90.1(2) . . ?
F17 Ti2 F19 86.5(2) . . ?
F20 Ti2 F19 83.0(2) . . ?
F16 Ti2 F15 87.3(2) . . ?
F18 Ti2 F15 169.2(2) . . ?
F17 Ti2 F15 88.5(2) . . ?
F20 Ti2 F15 81.1(2) . . ?
F19 Ti2 F15 81.7(2) . . ?
F23 Ti3 F22 99.3(3) . . ?
F23 Ti3 F24 100.9(2) . . ?
F22 Ti3 F24 98.7(2) . . ?
F23 Ti3 F19 164.9(2) . 2_776 ?
F22 Ti3 F19 90.9(2) . 2_776 ?
F24 Ti3 F19 88.4(2) . 2_776 ?
F23 Ti3 F14 87.9(2) . . ?
F22 Ti3 F14 167.6(2) . . ?
F24 Ti3 F14 89.7(2) . . ?
F19 Ti3 F14 80.2(2) 2_776 . ?
F23 Ti3 F21 89.5(2) . . ?
F22 Ti3 F21 87.9(2) . . ?
F24 Ti3 F21 166.5(2) . . ?
F19 Ti3 F21 79.7(2) 2_776 . ?
F14 Ti3 F21 82.05(19) . . ?
F27 Ti4 F26 98.3(3) . . ?
F27 Ti4 F28 94.9(2) . . ?
F26 Ti4 F28 91.9(2) . . ?
F27 Ti4 F21 93.2(2) . . ?
F26 Ti4 F21 92.4(2) . . ?
F28 Ti4 F21 170.2(2) . . ?
F27 Ti4 F20 168.3(2) . . ?
F26 Ti4 F20 93.2(2) . . ?
F28 Ti4 F20 86.6(2) . . ?
F21 Ti4 F20 84.4(2) . . ?
F27 Ti4 F25 87.8(2) . . ?
F26 Ti4 F25 173.8(2) . . ?
F28 Ti4 F25 86.0(2) . . ?
F21 Ti4 F25 88.8(2) . . ?
F20 Ti4 F25 80.8(2) . . ?
F32 Ti5 F30 99.5(3) . . ?
F32 Ti5 F29 95.0(2) . . ?
F30 Ti5 F29 99.0(2) . . ?
F32 Ti5 F31 89.8(2) . . ?
F30 Ti5 F31 90.3(2) . . ?
F29 Ti5 F31 168.7(2) . . ?
F32 Ti5 F33 92.4(2) . 2_775 ?
F30 Ti5 F33 166.3(2) . 2_775 ?
F29 Ti5 F33 86.7(2) . 2_775 ?
F31 Ti5 F33 82.9(2) . 2_775 ?
F32 Ti5 F28 170.8(2) . . ?
F30 Ti5 F28 87.0(2) . . ?
F29 Ti5 F28 90.5(2) . . ?
F31 Ti5 F28 83.5(2) . . ?
F33 Ti5 F28 80.46(19) 2_775 . ?
F34 Ti6 F35 98.3(3) . . ?
F34 Ti6 F36 96.9(2) . . ?
F35 Ti6 F36 97.0(2) . . ?
F34 Ti6 F33 93.3(2) . . ?
F35 Ti6 F33 91.4(2) . . ?
F36 Ti6 F33 165.8(2) . . ?
F34 Ti6 F31 93.0(3) . . ?
F35 Ti6 F31 167.9(3) . . ?
F36 Ti6 F31 85.9(2) . . ?
F33 Ti6 F31 83.6(2) . . ?
F34 Ti6 F13 171.3(3) . 2_776 ?
F35 Ti6 F13 88.1(3) . 2_776 ?
F36 Ti6 F13 88.2(2) . 2_776 ?
F33 Ti6 F13 80.63(19) . 2_776 ?
F31 Ti6 F13 80.2(2) . 2_776 ?
Ti1 F11 Xe1 157.6(2) . . ?
Ti1 F13 Ti6 156.2(3) . 2_776 ?
Ti1 F14 Ti3 166.1(3) . . ?
Ti1 F15 Ti2 155.4(3) . . ?
Ti2 F19 Ti3 144.5(3) . 2_776 ?
Ti2 F20 Ti4 169.5(3) . . ?
Ti4 F21 Ti3 154.3(3) . . ?
Ti1 F25 Ti4 160.0(3) 2_776 . ?
Ti4 F28 Ti5 165.0(3) . . ?
Ti5 F31 Ti6 150.5(3) . . ?
Ti6 F33 Ti5 161.6(3) . 2_775 ?
 
_refine_diff_density_max    4.392
_refine_diff_density_min   -1.768
_refine_diff_density_rms    0.330


loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
  _exptl_oxdiff_crystal_face_indexfrac_h
  _exptl_oxdiff_crystal_face_indexfrac_k
  _exptl_oxdiff_crystal_face_indexfrac_l
  _exptl_oxdiff_crystal_face_x
  _exptl_oxdiff_crystal_face_y
  _exptl_oxdiff_crystal_face_z
 2 15 0 0.0155 1.9978 14.9952 0.0105 0.7254 -0.3179 0.5541
 -2 -15 0 0.0155 -1.9978 -14.9952 -0.0105 -0.7254 0.3179 -0.5541
 -4 -1 -19 0.2045 -4.0158 -0.9981 -18.9925 -0.5508 0.3004 0.7850
 4 1 19 0.2045 4.0158 0.9981 18.9925 0.5508 -0.3004 -0.7850
 -13 -2 1 0.0940 -12.9877 -1.9983 1.0084 -0.4242 -0.9338 -0.0880
 13 2 -1 0.0145 12.9877 1.9983 -1.0084 0.4242 0.9338 0.0880

