# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
#TrackingRef '- 3_4.cif'

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

_audit_creation_date             2012-03-16
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_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        'Carlos Yelamos'
_publ_contact_author_address     
;
Departamento de Qu\'imica Inorg\'anica
Universidad de Alcal\'a
28871, Alcal\'a de Henares
Madrid, Spain
;
_publ_contact_author_email       carlos.yelamos@uah.es
_publ_contact_author_fax         '+34 91 8854683'
_publ_contact_author_phone       '+34 91 8854677'

# 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.

Cambridge Structural Database: Allen, F. R. (2002). Acta Cryst. B58, 380-388.

COLLECT: Nonius [or Hooft, R. W. W.] (1998). COLLECT. Nonius BV, Delft,
The Netherlands.

DIRAX: Duisenberg, A. J. M. (1992). J. Appl. Cryst. 25, 92-96.

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.

Mercury: Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E., Shields,
G. P., Taylor, R., Towler, M. & van de Streek, J. (2006). J. Appl. Cryst.
39, 453-457.

ORTEP-3: Farrugia, L. J. (1997). J. Appl. Cryst. 30, 565.

PARST: Nardelli, M. (1995). J. Appl. Cryst. 28, 659.

PLATON: Spek, A. L. (2003). J. Appl. Cryst. 36, 7-13.

SHELX Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.

WinGX: Farrugia, L. J. (1999). J. Appl. Cryst. 32, 837-838.

;
_publ_requested_category         FM
_publ_author_name                C.Yelamos

#------------------ SECTION 2. COMPOUND(S) DETAILS -------------------------#

data_3
_database_code_depnum_ccdc_archive 'CCDC 868268'
#TrackingRef '- 3_4.cif'

_audit_creation_date             2012-03-16T11:05:04-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C32 H51 F3 N4 O3 S1 Ti3'
_chemical_formula_sum            'C32 H51 F3 N4 O3 S Ti3'
_chemical_formula_weight         772.53
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.020(2)
_cell_length_b                   13.6459(10)
_cell_length_c                   17.195(2)
_cell_angle_alpha                90
_cell_angle_beta                 115.155(10)
_cell_angle_gamma                90
_cell_volume                     3614.8(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    118
_cell_measurement_theta_min      2
_cell_measurement_theta_max      21
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_crystal_density_diffrn    1.42
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1616
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.119
0 -1 0 0.086
-3 0 1 0.114
2 2 -1 0.149
8 -4 -3 0.164
-4 -3 -2 0.148
3 2 -5 0.1
6 4 1 0.148
-1 0 12 0.221
-6 -4 5 0.128

_exptl_special_details           
;
?
;

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

_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_T_max  0.969

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

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_ub_11      0.01
_diffrn_orient_matrix_ub_12      0
_diffrn_orient_matrix_ub_13      0
_diffrn_orient_matrix_ub_21      0
_diffrn_orient_matrix_ub_22      0.01
_diffrn_orient_matrix_ub_23      0
_diffrn_orient_matrix_ub_31      0
_diffrn_orient_matrix_ub_32      0
_diffrn_orient_matrix_ub_33      0.01
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_unetI/netI     0.0816
_diffrn_reflns_number            78766
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_full        27.5
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             8300
_reflns_number_gt                4958
_reflns_threshold_expression     >2sigma(I)
_diffrn_reflns_reduction_process 
;
Scaled and merged with SORTAV
R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

Crystals of this compound presented disorder for the atoms S1, O1, O2, O3,
C2, F1, F2 and F3 of the triflato ligand. This disorder was treated by using
the PART tool and allowing free refinement of the occupancy factors with the
FVAR command of the SHELXL-97 program. The final values were 91 and 9% for
each position.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0927P)^2^+1.1753P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8300
_refine_ls_number_parameters     480
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1142
_refine_ls_R_factor_gt           0.0605
_refine_ls_wR_factor_ref         0.181
_refine_ls_wR_factor_gt          0.1547
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.06
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.091

#----------------------------------------------------------------------------#
# 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
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
Ti Ti 0.2776 0.4457 '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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1667(3) 0.8195(3) 0.2657(3) 0.0574(12) Uani 1 1 d . . .
H1A H 0.1783 0.8291 0.3261 0.086 Uiso 1 1 calc R . .
H1B H 0.1905 0.7563 0.2591 0.086 Uiso 1 1 calc R . .
H1C H 0.1039 0.8204 0.2302 0.086 Uiso 1 1 calc R . .
C11 C 0.3325(4) 1.1224(5) 0.0193(5) 0.089(2) Uani 1 1 d . . .
C12 C 0.2618(6) 1.0790(4) -0.0479(4) 0.087(2) Uani 1 1 d . . .
C13 C 0.1867(3) 1.1270(3) -0.0557(3) 0.0513(11) Uani 1 1 d . . .
C14 C 0.2114(2) 1.2025(3) 0.0049(2) 0.0373(8) Uani 1 1 d . . .
C15 C 0.3024(3) 1.1985(4) 0.0515(3) 0.0605(14) Uani 1 1 d . . .
C16 C 0.4277(5) 1.1017(8) 0.0441(8) 0.221(7) Uani 1 1 d . . .
H16A H 0.4473 1.1402 0.0077 0.331 Uiso 1 1 calc R . .
H16B H 0.4355 1.0317 0.0364 0.331 Uiso 1 1 calc R . .
H16C H 0.4618 1.1196 0.1044 0.331 Uiso 1 1 calc R . .
C17 C 0.2632(9) 0.9941(5) -0.1047(5) 0.209(7) Uani 1 1 d . . .
H17A H 0.318 0.9584 -0.0766 0.313 Uiso 1 1 calc R . .
H17B H 0.2577 1.0196 -0.1601 0.313 Uiso 1 1 calc R . .
H17C H 0.2147 0.9498 -0.1142 0.313 Uiso 1 1 calc R . .
C18 C 0.0950(4) 1.1090(5) -0.1183(3) 0.114(3) Uani 1 1 d . . .
H18A H 0.0581 1.105 -0.0876 0.171 Uiso 1 1 calc R . .
H18B H 0.0916 1.0472 -0.1486 0.171 Uiso 1 1 calc R . .
H18C H 0.0752 1.1628 -0.1599 0.171 Uiso 1 1 calc R . .
C19 C 0.1511(4) 1.2795(4) 0.0099(4) 0.0725(15) Uani 1 1 d . . .
H19A H 0.1239 1.3138 -0.0453 0.109 Uiso 1 1 calc R . .
H19B H 0.1839 1.3264 0.0553 0.109 Uiso 1 1 calc R . .
H19C H 0.1062 1.2486 0.023 0.109 Uiso 1 1 calc R . .
C20 C 0.3570(4) 1.2705(5) 0.1202(4) 0.121(3) Uani 1 1 d . . .
H20A H 0.3753 1.3241 0.0938 0.182 Uiso 1 1 calc R . .
H20B H 0.4083 1.2369 0.1625 0.182 Uiso 1 1 calc R . .
H20C H 0.3227 1.297 0.149 0.182 Uiso 1 1 calc R . .
C21 C 0.3747(3) 0.7324(3) 0.2563(3) 0.0492(11) Uani 1 1 d . A .
C22 C 0.3951(4) 0.8017(5) 0.3175(3) 0.0711(17) Uani 1 1 d . A .
C23 C 0.4358(3) 0.8776(4) 0.2984(4) 0.0769(19) Uani 1 1 d . A .
C24 C 0.4423(3) 0.8537(4) 0.2215(4) 0.0682(17) Uani 1 1 d . A .
C25 C 0.4020(3) 0.7624(3) 0.1943(2) 0.0479(11) Uani 1 1 d . A .
C26 C 0.3348(4) 0.6353(5) 0.2581(6) 0.128(3) Uani 1 1 d . . .
H26A H 0.3787 0.5924 0.2999 0.192 Uiso 1 1 calc R . .
H26B H 0.3128 0.6052 0.2009 0.192 Uiso 1 1 calc R . .
H26C H 0.2868 0.6445 0.2745 0.192 Uiso 1 1 calc R . .
C27 C 0.3836(5) 0.7931(8) 0.3994(4) 0.177(5) Uani 1 1 d . . .
H27A H 0.4174 0.8443 0.4396 0.265 Uiso 1 1 calc R . .
H27B H 0.4038 0.7286 0.4252 0.265 Uiso 1 1 calc R . .
H27C H 0.3221 0.8008 0.3866 0.265 Uiso 1 1 calc R . .
C28 C 0.4757(5) 0.9674(5) 0.3514(7) 0.208(7) Uani 1 1 d . . .
H28A H 0.4367 0.9932 0.3751 0.312 Uiso 1 1 calc R . .
H28B H 0.4848 1.0173 0.3151 0.312 Uiso 1 1 calc R . .
H28C H 0.5315 0.9501 0.3985 0.312 Uiso 1 1 calc R . .
C29 C 0.4869(4) 0.9102(7) 0.1786(7) 0.187(6) Uani 1 1 d . . .
H29A H 0.5491 0.9139 0.2164 0.28 Uiso 1 1 calc R . .
H29B H 0.4627 0.9766 0.1662 0.28 Uiso 1 1 calc R . .
H29C H 0.4784 0.8777 0.1248 0.28 Uiso 1 1 calc R . .
C30 C 0.3937(4) 0.7076(6) 0.1155(4) 0.120(3) Uani 1 1 d . . .
H30A H 0.4448 0.666 0.1296 0.18 Uiso 1 1 calc R . .
H30B H 0.3894 0.7544 0.0706 0.18 Uiso 1 1 calc R . .
H30C H 0.3414 0.6668 0.0949 0.18 Uiso 1 1 calc R . .
C31 C 0.1331(3) 1.0648(3) 0.3200(2) 0.0433(9) Uani 1 1 d . . .
C32 C 0.2224(2) 1.0673(3) 0.3715(2) 0.0419(9) Uani 1 1 d . . .
C33 C 0.2582(3) 1.1450(3) 0.3457(3) 0.0509(11) Uani 1 1 d . . .
C34 C 0.1897(4) 1.1935(3) 0.2774(3) 0.0579(12) Uani 1 1 d . . .
C35 C 0.1120(3) 1.1410(3) 0.2618(2) 0.0499(11) Uani 1 1 d . . .
C36 C 0.0684(3) 0.9955(4) 0.3319(3) 0.0672(14) Uani 1 1 d . . .
H36A H 0.0363 1.031 0.3587 0.101 Uiso 1 1 calc R . .
H36B H 0.0998 0.9406 0.3687 0.101 Uiso 1 1 calc R . .
H36C H 0.0276 0.9704 0.2758 0.101 Uiso 1 1 calc R . .
C37 C 0.2692(3) 1.0018(4) 0.4486(3) 0.0588(12) Uani 1 1 d . . .
H37A H 0.3312 1 0.462 0.088 Uiso 1 1 calc R . .
H37B H 0.2452 0.9353 0.4356 0.088 Uiso 1 1 calc R . .
H37C H 0.2614 1.0275 0.4981 0.088 Uiso 1 1 calc R . .
C38 C 0.3508(3) 1.1795(4) 0.3857(4) 0.0785(17) Uani 1 1 d . . .
H38A H 0.3568 1.2337 0.4252 0.118 Uiso 1 1 calc R . .
H38B H 0.3673 1.2019 0.3405 0.118 Uiso 1 1 calc R . .
H38C H 0.3887 1.1253 0.4173 0.118 Uiso 1 1 calc R . .
C39 C 0.1997(6) 1.2859(4) 0.2353(4) 0.108(3) Uani 1 1 d . . .
H39A H 0.148 1.2958 0.1812 0.162 Uiso 1 1 calc R . .
H39B H 0.251 1.2807 0.2234 0.162 Uiso 1 1 calc R . .
H39C H 0.2066 1.3416 0.2736 0.162 Uiso 1 1 calc R . .
C40 C 0.0212(3) 1.1701(5) 0.1978(3) 0.0828(19) Uani 1 1 d . . .
H40A H -0.0073 1.1138 0.1613 0.124 Uiso 1 1 calc R . .
H40B H 0.025 1.224 0.1619 0.124 Uiso 1 1 calc R . .
H40C H -0.0126 1.1912 0.2288 0.124 Uiso 1 1 calc R . .
N1 N 0.30153(18) 1.0293(2) 0.20202(18) 0.0322(7) Uani 1 1 d . A .
N12 N 0.26094(19) 0.9196(2) 0.06779(19) 0.0351(7) Uani 1 1 d . A .
H12 H 0.2546 0.8861 0.0218 0.042 Uiso 1 1 calc R . .
N13 N 0.1322(2) 1.0541(3) 0.09768(19) 0.0346(7) Uani 1 1 d . . .
N23 N 0.2077(2) 0.8986(2) 0.23830(18) 0.0371(7) Uani 1 1 d . A .
Ti1 Ti 0.24887(4) 1.05047(5) 0.08344(4) 0.03199(18) Uani 1 1 d . A .
Ti2 Ti 0.29280(4) 0.87745(5) 0.18783(4) 0.03109(18) Uani 1 1 d . . .
Ti3 Ti 0.20684(4) 1.03421(5) 0.22993(4) 0.03405(19) Uani 1 1 d . A .
C2 C 0.0876(4) 0.6327(4) 0.0516(5) 0.053(3) Uani 0.907(3) 1 d PD A 1
F1 F 0.0685(2) 0.6344(2) 0.1184(2) 0.0794(10) Uani 0.907(3) 1 d PD A 1
F2 F 0.1438(3) 0.5611(2) 0.0630(3) 0.0674(11) Uani 0.907(3) 1 d PD A 1
F3 F 0.0163(2) 0.6134(3) -0.0191(3) 0.0681(11) Uani 0.907(3) 1 d PD A 1
S1 S 0.13349(7) 0.75077(8) 0.04011(6) 0.0368(3) Uani 0.907(3) 1 d PD A 1
O2 O 0.1547(2) 0.7362(2) -0.03089(18) 0.0478(8) Uani 0.907(3) 1 d PD A 1
O3 O 0.0663(4) 0.8209(3) 0.0283(4) 0.0510(16) Uani 0.907(3) 1 d PD A 1
O1 O 0.2087(2) 0.7558(3) 0.1228(3) 0.0347(11) Uani 0.907(3) 1 d PD A 1
C2' C 0.094(2) 0.640(2) 0.0415(19) 0.05(3) Uiso 0.093(3) 1 d PD A 2
F1' F 0.114(2) 0.649(3) -0.0247(19) 0.102(12) Uiso 0.093(3) 1 d PD A 2
F2' F 0.142(3) 0.567(3) 0.093(2) 0.069(17) Uiso 0.093(3) 1 d PD A 2
F3' F 0.0121(19) 0.609(2) 0.0127(18) 0.041(9) Uiso 0.093(3) 1 d PD A 2
S1' S 0.1057(7) 0.7506(8) 0.1023(8) 0.052(4) Uani 0.093(3) 1 d PD A 2
O2' O 0.082(2) 0.727(2) 0.1693(16) 0.063(10) Uiso 0.093(3) 1 d PD A 2
O3' O 0.060(3) 0.825(2) 0.043(2) 0.024(11) Uiso 0.093(3) 1 d PD A 2
O1' O 0.205(2) 0.768(4) 0.139(3) 0.037(15) Uiso 0.093(3) 1 d PD A 2
H13B H 0.099(2) 1.107(3) 0.079(2) 0.036(11) Uiso 1 1 d . . .
H13A H 0.105(3) 1.000(4) 0.065(3) 0.072(16) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.070(3) 0.055(3) 0.061(3) 0.005(2) 0.041(2) 0.001(2)
C11 0.073(4) 0.102(5) 0.127(5) 0.089(4) 0.077(4) 0.052(4)
C12 0.178(7) 0.052(3) 0.081(4) 0.033(3) 0.104(5) 0.046(4)
C13 0.079(3) 0.038(2) 0.034(2) 0.0076(17) 0.021(2) 0.000(2)
C14 0.039(2) 0.037(2) 0.0372(19) 0.0082(16) 0.0171(17) 0.0007(17)
C15 0.045(2) 0.073(3) 0.049(2) 0.025(2) 0.006(2) -0.022(2)
C16 0.108(6) 0.272(12) 0.352(14) 0.272(12) 0.165(8) 0.131(7)
C17 0.52(2) 0.074(5) 0.146(7) 0.050(5) 0.245(11) 0.121(8)
C18 0.130(6) 0.096(5) 0.053(3) 0.020(3) -0.023(3) -0.064(4)
C19 0.101(4) 0.046(3) 0.098(4) 0.026(3) 0.068(3) 0.024(3)
C20 0.108(5) 0.132(6) 0.071(4) 0.024(4) -0.011(4) -0.085(5)
C21 0.039(2) 0.047(2) 0.059(3) 0.022(2) 0.019(2) 0.0078(19)
C22 0.072(3) 0.097(4) 0.032(2) 0.010(3) 0.010(2) 0.049(3)
C23 0.047(3) 0.052(3) 0.085(4) -0.022(3) -0.018(3) 0.019(2)
C24 0.026(2) 0.068(3) 0.106(4) 0.055(3) 0.024(2) 0.011(2)
C25 0.042(2) 0.059(3) 0.040(2) 0.0026(19) 0.0150(19) 0.021(2)
C26 0.066(4) 0.079(4) 0.218(9) 0.094(5) 0.039(5) 0.012(3)
C27 0.165(7) 0.326(14) 0.043(3) 0.048(5) 0.048(4) 0.171(9)
C28 0.097(5) 0.081(5) 0.257(11) -0.091(6) -0.107(6) 0.037(4)
C29 0.057(4) 0.206(10) 0.304(13) 0.203(10) 0.083(6) 0.054(5)
C30 0.108(5) 0.171(7) 0.057(3) -0.024(4) 0.011(3) 0.085(5)
C31 0.045(2) 0.052(2) 0.037(2) -0.0082(18) 0.0206(18) 0.0048(19)
C32 0.042(2) 0.055(2) 0.0306(19) -0.0102(17) 0.0179(17) -0.0030(19)
C33 0.058(3) 0.060(3) 0.041(2) -0.021(2) 0.026(2) -0.010(2)
C34 0.100(4) 0.040(2) 0.050(2) -0.013(2) 0.047(3) 0.005(2)
C35 0.060(3) 0.053(3) 0.036(2) -0.0115(19) 0.020(2) 0.017(2)
C36 0.057(3) 0.076(4) 0.080(3) -0.022(3) 0.040(3) -0.011(3)
C37 0.070(3) 0.069(3) 0.037(2) -0.004(2) 0.023(2) 0.011(3)
C38 0.070(3) 0.088(4) 0.091(4) -0.051(3) 0.047(3) -0.041(3)
C39 0.233(9) 0.039(3) 0.100(4) -0.004(3) 0.118(5) 0.002(4)
C40 0.083(4) 0.100(4) 0.052(3) -0.009(3) 0.016(3) 0.048(3)
N1 0.0314(15) 0.0295(16) 0.0338(15) -0.0007(12) 0.0120(13) -0.0023(12)
N12 0.0423(17) 0.0340(16) 0.0335(15) -0.0002(13) 0.0205(14) 0.0016(14)
N13 0.0348(16) 0.0389(19) 0.0294(15) -0.0015(14) 0.0130(13) -0.0022(15)
N23 0.0439(18) 0.0404(18) 0.0297(15) 0.0037(13) 0.0182(14) 0.0007(14)
Ti1 0.0335(3) 0.0318(4) 0.0327(3) 0.0036(3) 0.0161(3) 0.0019(3)
Ti2 0.0332(3) 0.0305(4) 0.0290(3) 0.0012(3) 0.0127(3) 0.0006(3)
Ti3 0.0385(4) 0.0360(4) 0.0285(3) -0.0040(3) 0.0151(3) 0.0010(3)
C2 0.046(4) 0.048(4) 0.071(5) -0.014(3) 0.030(4) -0.009(2)
F1 0.104(3) 0.076(2) 0.087(2) -0.0155(18) 0.068(2) -0.0366(19)
F2 0.067(2) 0.0404(19) 0.092(3) -0.0017(18) 0.031(2) -0.0047(14)
F3 0.0516(19) 0.061(2) 0.086(3) -0.028(2) 0.024(2) -0.0192(15)
S1 0.0352(6) 0.0359(6) 0.0387(6) -0.0054(4) 0.0153(5) -0.0029(4)
O2 0.0493(17) 0.058(2) 0.0361(16) -0.0068(14) 0.0178(14) -0.0023(15)
O3 0.044(2) 0.049(3) 0.057(3) -0.0051(19) 0.020(2) 0.0084(15)
O1 0.041(2) 0.031(2) 0.033(2) -0.0061(17) 0.0169(16) -0.0057(13)
S1' 0.047(7) 0.044(7) 0.078(9) -0.012(6) 0.037(6) -0.011(5)

#----------------------------------------------------------------------------#
# 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
C1 N23 1.468(5) . ?
C11 C15 1.375(9) . ?
C11 C12 1.397(9) . ?
C11 C16 1.516(7) . ?
C11 Ti1 2.354(5) . ?
C12 C13 1.391(8) . ?
C12 C17 1.522(8) . ?
C12 Ti1 2.392(4) . ?
C13 C14 1.396(6) . ?
C13 C18 1.491(7) . ?
C13 Ti1 2.406(4) . ?
C14 C15 1.410(6) . ?
C14 C19 1.496(6) . ?
C14 Ti1 2.408(4) . ?
C15 C20 1.514(7) . ?
C15 Ti1 2.374(4) . ?
C21 C22 1.347(7) . ?
C21 C25 1.394(6) . ?
C21 C26 1.495(7) . ?
C21 Ti2 2.419(4) . ?
C22 C23 1.362(8) . ?
C22 C27 1.506(8) . ?
C22 Ti2 2.402(4) . ?
C23 C24 1.410(8) . ?
C23 C28 1.506(7) . ?
C23 Ti2 2.367(4) . ?
C24 C25 1.403(7) . ?
C24 C29 1.480(7) . ?
C24 Ti2 2.380(4) . ?
C25 C30 1.500(7) . ?
C25 Ti2 2.399(4) . ?
C31 C35 1.381(6) . ?
C31 C32 1.396(5) . ?
C31 C36 1.529(6) . ?
C31 Ti3 2.409(4) . ?
C32 C33 1.387(6) . ?
C32 C37 1.514(6) . ?
C32 Ti3 2.377(4) . ?
C33 C34 1.418(7) . ?
C33 C38 1.503(6) . ?
C33 Ti3 2.352(4) . ?
C34 C35 1.427(7) . ?
C34 C39 1.500(7) . ?
C34 Ti3 2.383(4) . ?
C35 C40 1.520(6) . ?
C35 Ti3 2.405(4) . ?
N1 Ti3 1.868(3) . ?
N1 Ti1 1.868(3) . ?
N1 Ti2 2.084(3) . ?
N12 Ti1 1.831(3) . ?
N12 Ti2 1.983(3) . ?
N13 Ti3 2.098(3) . ?
N13 Ti1 2.102(3) . ?
N23 Ti3 1.856(3) . ?
N23 Ti2 2.000(3) . ?
Ti1 Ti2 2.8662(9) . ?
Ti1 Ti3 2.9048(10) . ?
Ti2 O1' 2.03(5) . ?
Ti2 O1 2.167(4) . ?
Ti2 Ti3 2.8532(9) . ?
C2 F1 1.321(9) . ?
C2 F2 1.323(6) . ?
C2 F3 1.329(6) . ?
C2 S1 1.837(7) . ?
S1 O2 1.427(3) . ?
S1 O3 1.438(5) . ?
S1 O1 1.455(4) . ?
C2' F1' 1.33(2) . ?
C2' F3' 1.34(2) . ?
C2' F2' 1.34(2) . ?
C2' S1' 1.80(3) . ?
S1' O3' 1.411(16) . ?
S1' O2' 1.415(16) . ?
S1' O1' 1.54(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C15 C11 C12 108.4(4) . . ?
C15 C11 C16 124.4(9) . . ?
C12 C11 C16 126.6(9) . . ?
C15 C11 Ti1 73.9(3) . . ?
C12 C11 Ti1 74.3(3) . . ?
C16 C11 Ti1 125.2(3) . . ?
C13 C12 C11 108.3(5) . . ?
C13 C12 C17 124.1(9) . . ?
C11 C12 C17 127.6(8) . . ?
C13 C12 Ti1 73.7(3) . . ?
C11 C12 Ti1 71.4(3) . . ?
C17 C12 Ti1 121.0(4) . . ?
C12 C13 C14 107.6(5) . . ?
C12 C13 C18 128.9(6) . . ?
C14 C13 C18 123.5(5) . . ?
C12 C13 Ti1 72.6(3) . . ?
C14 C13 Ti1 73.3(2) . . ?
C18 C13 Ti1 121.9(3) . . ?
C13 C14 C15 107.8(4) . . ?
C13 C14 C19 124.4(4) . . ?
C15 C14 C19 127.4(4) . . ?
C13 C14 Ti1 73.0(2) . . ?
C15 C14 Ti1 71.5(2) . . ?
C19 C14 Ti1 126.7(3) . . ?
C11 C15 C14 107.9(5) . . ?
C11 C15 C20 126.5(6) . . ?
C14 C15 C20 125.5(6) . . ?
C11 C15 Ti1 72.3(3) . . ?
C14 C15 Ti1 74.2(2) . . ?
C20 C15 Ti1 122.7(3) . . ?
C22 C21 C25 109.4(4) . . ?
C22 C21 C26 125.1(6) . . ?
C25 C21 C26 125.4(6) . . ?
C22 C21 Ti2 73.1(3) . . ?
C25 C21 Ti2 72.4(2) . . ?
C26 C21 Ti2 124.3(3) . . ?
C21 C22 C23 109.5(5) . . ?
C21 C22 C27 125.7(7) . . ?
C23 C22 C27 124.6(7) . . ?
C21 C22 Ti2 74.4(2) . . ?
C23 C22 Ti2 72.0(3) . . ?
C27 C22 Ti2 124.8(4) . . ?
C22 C23 C24 107.6(4) . . ?
C22 C23 C28 128.1(8) . . ?
C24 C23 C28 124.1(8) . . ?
C22 C23 Ti2 74.8(3) . . ?
C24 C23 Ti2 73.2(3) . . ?
C28 C23 Ti2 122.1(3) . . ?
C25 C24 C23 107.2(4) . . ?
C25 C24 C29 125.3(7) . . ?
C23 C24 C29 127.4(7) . . ?
C25 C24 Ti2 73.7(2) . . ?
C23 C24 Ti2 72.2(3) . . ?
C29 C24 Ti2 121.9(3) . . ?
C21 C25 C24 106.3(4) . . ?
C21 C25 C30 127.5(6) . . ?
C24 C25 C30 126.1(6) . . ?
C21 C25 Ti2 74.0(2) . . ?
C24 C25 Ti2 72.2(2) . . ?
C30 C25 Ti2 120.7(3) . . ?
C35 C31 C32 108.6(4) . . ?
C35 C31 C36 125.6(4) . . ?
C32 C31 C36 125.5(4) . . ?
C35 C31 Ti3 73.1(2) . . ?
C32 C31 Ti3 71.8(2) . . ?
C36 C31 Ti3 125.4(3) . . ?
C33 C32 C31 108.9(4) . . ?
C33 C32 C37 126.3(4) . . ?
C31 C32 C37 124.5(4) . . ?
C33 C32 Ti3 72.0(2) . . ?
C31 C32 Ti3 74.3(2) . . ?
C37 C32 Ti3 124.9(3) . . ?
C32 C33 C34 107.7(4) . . ?
C32 C33 C38 127.7(5) . . ?
C34 C33 C38 124.4(5) . . ?
C32 C33 Ti3 73.9(2) . . ?
C34 C33 Ti3 73.8(2) . . ?
C38 C33 Ti3 121.9(3) . . ?
C33 C34 C35 106.9(4) . . ?
C33 C34 C39 124.8(5) . . ?
C35 C34 C39 128.2(5) . . ?
C33 C34 Ti3 71.4(2) . . ?
C35 C34 Ti3 73.5(2) . . ?
C39 C34 Ti3 123.1(3) . . ?
C31 C35 C34 107.9(4) . . ?
C31 C35 C40 126.4(5) . . ?
C34 C35 C40 125.5(5) . . ?
C31 C35 Ti3 73.5(2) . . ?
C34 C35 Ti3 71.8(2) . . ?
C40 C35 Ti3 124.6(3) . . ?
Ti3 N1 Ti1 102.05(14) . . ?
Ti3 N1 Ti2 92.25(12) . . ?
Ti1 N1 Ti2 92.79(12) . . ?
Ti1 N12 Ti2 97.34(14) . . ?
Ti3 N13 Ti1 87.51(12) . . ?
C1 N23 Ti3 140.2(3) . . ?
C1 N23 Ti2 124.4(3) . . ?
Ti3 N23 Ti2 95.37(14) . . ?
N12 Ti1 N1 88.73(13) . . ?
N12 Ti1 N13 102.17(14) . . ?
N1 Ti1 N13 85.14(12) . . ?
N12 Ti1 C11 102.1(2) . . ?
N1 Ti1 C11 118.1(2) . . ?
N13 Ti1 C11 146.52(15) . . ?
N12 Ti1 C15 135.89(18) . . ?
N1 Ti1 C15 109.32(14) . . ?
N13 Ti1 C15 118.75(18) . . ?
C11 Ti1 C15 33.8(2) . . ?
N12 Ti1 C12 87.63(16) . . ?
N1 Ti1 C12 149.5(2) . . ?
N13 Ti1 C12 125.2(2) . . ?
C11 Ti1 C12 34.2(2) . . ?
C15 Ti1 C12 56.3(2) . . ?
N12 Ti1 C13 107.88(14) . . ?
N1 Ti1 C13 163.15(14) . . ?
N13 Ti1 C13 93.87(15) . . ?
C11 Ti1 C13 56.69(19) . . ?
C15 Ti1 C13 56.64(15) . . ?
C12 Ti1 C13 33.72(19) . . ?
N12 Ti1 C14 141.01(13) . . ?
N1 Ti1 C14 129.43(13) . . ?
N13 Ti1 C14 90.38(13) . . ?
C11 Ti1 C14 56.44(15) . . ?
C15 Ti1 C14 34.29(14) . . ?
C12 Ti1 C14 55.89(15) . . ?
C13 Ti1 C14 33.72(13) . . ?
N12 Ti1 Ti2 43.34(9) . . ?
N1 Ti1 Ti2 46.58(9) . . ?
N13 Ti1 Ti2 87.39(10) . . ?
C11 Ti1 Ti2 126.02(12) . . ?
C15 Ti1 Ti2 145.30(11) . . ?
C12 Ti1 Ti2 128.39(12) . . ?
C13 Ti1 Ti2 150.26(11) . . ?
C14 Ti1 Ti2 175.59(10) . . ?
N12 Ti1 Ti3 97.89(9) . . ?
N1 Ti1 Ti3 38.97(9) . . ?
N13 Ti1 Ti3 46.19(8) . . ?
C11 Ti1 Ti3 149.2(2) . . ?
C15 Ti1 Ti3 121.71(14) . . ?
C12 Ti1 Ti3 170.56(17) . . ?
C13 Ti1 Ti3 136.84(12) . . ?
C14 Ti1 Ti3 116.61(9) . . ?
Ti2 Ti1 Ti3 59.26(2) . . ?
N12 Ti2 N23 118.79(12) . . ?
N12 Ti2 O1' 87.4(11) . . ?
N23 Ti2 O1' 75.0(11) . . ?
N12 Ti2 N1 78.94(12) . . ?
N23 Ti2 N1 80.48(12) . . ?
O1' Ti2 N1 141.6(12) . . ?
N12 Ti2 O1 81.73(15) . . ?
N23 Ti2 O1 83.88(16) . . ?
O1' Ti2 O1 9.0(11) . . ?
N1 Ti2 O1 145.15(14) . . ?
N12 Ti2 C23 124.6(2) . . ?
N23 Ti2 C23 109.8(2) . . ?
O1' Ti2 C23 131.3(12) . . ?
N1 Ti2 C23 84.69(15) . . ?
O1 Ti2 C23 130.03(17) . . ?
N12 Ti2 C24 94.81(16) . . ?
N23 Ti2 C24 144.13(18) . . ?
O1' Ti2 C24 121.8(12) . . ?
N1 Ti2 C24 95.24(16) . . ?
O1 Ti2 C24 115.1(2) . . ?
C23 Ti2 C24 34.6(2) . . ?
N12 Ti2 C25 95.82(13) . . ?
N23 Ti2 C25 139.80(14) . . ?
O1' Ti2 C25 87.7(12) . . ?
N1 Ti2 C25 129.02(14) . . ?
O1 Ti2 C25 81.46(16) . . ?
C23 Ti2 C25 56.72(16) . . ?
C24 Ti2 C25 34.13(17) . . ?
N12 Ti2 C22 149.37(16) . . ?
N23 Ti2 C22 91.82(15) . . ?
O1' Ti2 C22 100.6(12) . . ?
N1 Ti2 C22 109.35(18) . . ?
O1 Ti2 C22 102.1(2) . . ?
C23 Ti2 C22 33.2(2) . . ?
C24 Ti2 C22 55.77(18) . . ?
C25 Ti2 C22 55.54(15) . . ?
N12 Ti2 C21 126.12(15) . . ?
N23 Ti2 C21 106.29(14) . . ?
O1' Ti2 C21 76.7(12) . . ?
N1 Ti2 C21 139.38(14) . . ?
O1 Ti2 C21 75.03(15) . . ?
C23 Ti2 C21 55.04(17) . . ?
C24 Ti2 C21 55.59(14) . . ?
C25 Ti2 C21 33.63(14) . . ?
C22 Ti2 C21 32.46(17) . . ?
N12 Ti2 Ti3 95.97(9) . . ?
N23 Ti2 Ti3 40.36(9) . . ?
O1' Ti2 Ti3 106.7(12) . . ?
N1 Ti2 Ti3 40.86(8) . . ?
O1 Ti2 Ti3 114.08(13) . . ?
C23 Ti2 Ti3 105.00(13) . . ?
C24 Ti2 Ti3 130.61(16) . . ?
C25 Ti2 Ti3 161.71(10) . . ?
C22 Ti2 Ti3 109.53(12) . . ?
C21 Ti2 Ti3 137.87(11) . . ?
N12 Ti2 Ti1 39.32(9) . . ?
N23 Ti2 Ti1 96.24(9) . . ?
O1' Ti2 Ti1 113.4(12) . . ?
N1 Ti2 Ti1 40.62(8) . . ?
O1 Ti2 Ti1 111.62(11) . . ?
C23 Ti2 Ti1 114.06(17) . . ?
C24 Ti2 Ti1 103.41(11) . . ?
C25 Ti2 Ti1 123.96(11) . . ?
C22 Ti2 Ti1 145.98(18) . . ?
C21 Ti2 Ti1 157.19(10) . . ?
Ti3 Ti2 Ti1 61.05(2) . . ?
N23 Ti3 N1 90.28(13) . . ?
N23 Ti3 N13 101.21(14) . . ?
N1 Ti3 N13 85.24(12) . . ?
N23 Ti3 C33 125.98(15) . . ?
N1 Ti3 C33 100.95(14) . . ?
N13 Ti3 C33 132.05(16) . . ?
N23 Ti3 C32 96.67(14) . . ?
N1 Ti3 C32 122.50(13) . . ?
N13 Ti3 C32 146.90(14) . . ?
C33 Ti3 C32 34.10(15) . . ?
N23 Ti3 C34 151.79(15) . . ?
N1 Ti3 C34 111.41(16) . . ?
N13 Ti3 C34 98.47(15) . . ?
C33 Ti3 C34 34.84(16) . . ?
C32 Ti3 C34 56.82(15) . . ?
N23 Ti3 C35 124.78(16) . . ?
N1 Ti3 C35 144.74(15) . . ?
N13 Ti3 C35 90.73(13) . . ?
C33 Ti3 C35 57.42(15) . . ?
C32 Ti3 C35 56.28(14) . . ?
C34 Ti3 C35 34.68(16) . . ?
N23 Ti3 C31 96.44(14) . . ?
N1 Ti3 C31 156.02(13) . . ?
N13 Ti3 C31 115.70(13) . . ?
C33 Ti3 C31 56.77(15) . . ?
C32 Ti3 C31 33.91(13) . . ?
C34 Ti3 C31 56.54(16) . . ?
C35 Ti3 C31 33.33(14) . . ?
N23 Ti3 Ti2 44.27(10) . . ?
N1 Ti3 Ti2 46.89(9) . . ?
N13 Ti3 Ti2 87.80(10) . . ?
C33 Ti3 Ti2 130.59(12) . . ?
C32 Ti3 Ti2 123.80(10) . . ?
C34 Ti3 Ti2 157.12(14) . . ?
C35 Ti3 Ti2 168.08(12) . . ?
C31 Ti3 Ti2 139.17(11) . . ?
N23 Ti3 Ti1 98.43(9) . . ?
N1 Ti3 Ti1 38.98(9) . . ?
N13 Ti3 Ti1 46.30(9) . . ?
C33 Ti3 Ti1 123.02(12) . . ?
C32 Ti3 Ti1 155.82(10) . . ?
C34 Ti3 Ti1 109.78(11) . . ?
C35 Ti3 Ti1 126.02(11) . . ?
C31 Ti3 Ti1 158.77(10) . . ?
Ti2 Ti3 Ti1 59.70(2) . . ?
F1 C2 F2 108.3(7) . . ?
F1 C2 F3 109.4(6) . . ?
F2 C2 F3 108.1(5) . . ?
F1 C2 S1 110.6(4) . . ?
F2 C2 S1 110.5(5) . . ?
F3 C2 S1 109.9(5) . . ?
O2 S1 O3 116.5(3) . . ?
O2 S1 O1 113.9(2) . . ?
O3 S1 O1 115.1(3) . . ?
O2 S1 C2 104.1(3) . . ?
O3 S1 C2 104.5(3) . . ?
O1 S1 C2 100.0(3) . . ?
S1 O1 Ti2 130.9(3) . . ?
F1' C2' F3' 109(3) . . ?
F1' C2' F2' 109(3) . . ?
F3' C2' F2' 105(3) . . ?
F1' C2' S1' 114(2) . . ?
F3' C2' S1' 109(2) . . ?
F2' C2' S1' 110(2) . . ?
O3' S1' O2' 119(3) . . ?
O3' S1' O1' 110.8(19) . . ?
O2' S1' O1' 110.3(17) . . ?
O3' S1' C2' 107.3(16) . . ?
O2' S1' C2' 106.4(15) . . ?
O1' S1' C2' 101(2) . . ?
S1' O1' Ti2 140(3) . . ?

#===END

data_4
_database_code_depnum_ccdc_archive 'CCDC 868269'
#TrackingRef '- 3_4.cif'

_audit_creation_date             2012-03-16T16:21:17-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C64 H100 F6 Li2 N8 O6 S2 Ti6'
_chemical_formula_sum            'C64 H100 F6 Li2 N8 O6 S2 Ti6'
_chemical_formula_weight         1556.92
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'
_space_group_IT_number           12

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   16.2960(10)
_cell_length_b                   19.247(3)
_cell_length_c                   11.9240(10)
_cell_angle_alpha                90
_cell_angle_beta                 97.980(10)
_cell_angle_gamma                90
_cell_volume                     3703.7(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    91
_cell_measurement_theta_min      3
_cell_measurement_theta_max      27
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1624
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -1 0 0.15
-1 2 0 0.182
1 -5 0 0.294
4 1 0 0.106
3 4 0 0.087
-6 1 20 0.143
5 -1 -16 0.16

_exptl_special_details           
;
?
;

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

_exptl_absorpt_coefficient_mu    0.739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_T_max  0.902

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

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_ub_11      0.01
_diffrn_orient_matrix_ub_12      0
_diffrn_orient_matrix_ub_13      0
_diffrn_orient_matrix_ub_21      0
_diffrn_orient_matrix_ub_22      0.01
_diffrn_orient_matrix_ub_23      0
_diffrn_orient_matrix_ub_31      0
_diffrn_orient_matrix_ub_32      0
_diffrn_orient_matrix_ub_33      0.01
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_number            36784
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.25
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_full        27.5
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             4387
_reflns_number_gt                3239
_reflns_threshold_expression     >2sigma(I)
_diffrn_reflns_reduction_process 
;
Scaled and merged with SORTAV
R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

This crystal structure was studied with the C2/m, C2 and Cm space groups,
but only C2/m led to a sensible chemical model. The molecule lies on a
crystallographic inversion center located on the midpoint between the two
lithium atoms, and also presents a mirror plane containing the Li1, Ti2, N1,
N11 and C1 atoms. The triflate groups are located close to the mentioned
symmetry elements leading each triflato ligand to be in two sites with an
occupancy of 50% for the S1, C2, F2 and O2 atoms. This disorder prevents
from clarifying the conformation of the [Li2O4S2] eight-membered ring.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0748P)^2^+8.1997P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4387
_refine_ls_number_parameters     250
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0523
_refine_ls_wR_factor_ref         0.1568
_refine_ls_wR_factor_gt          0.1407
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.5
_refine_diff_density_rms         0.083

#----------------------------------------------------------------------------#
# 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
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
Ti Ti 0.2776 0.4457 '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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0637(3) 0.5 0.3713(6) 0.0570(15) Uani 1 2 d S . .
H1A H 0.0266 0.5 0.2993 0.085 Uiso 1 2 calc SR . .
H1B H 0.0535 0.5416 0.4147 0.085 Uiso 0.5 1 calc PR . .
H1C H 0.0535 0.4584 0.4147 0.085 Uiso 0.5 1 calc PR . .
C11 C 0.2862(2) 0.36503(17) 0.5001(3) 0.0378(7) Uani 1 1 d . . .
C12 C 0.30561(19) 0.32722(17) 0.4062(3) 0.0363(7) Uani 1 1 d . . .
C13 C 0.2314(2) 0.30323(15) 0.3440(3) 0.0339(7) Uani 1 1 d . . .
C14 C 0.16548(19) 0.32616(16) 0.4003(3) 0.0332(7) Uani 1 1 d . . .
C15 C 0.1988(2) 0.36422(17) 0.4965(3) 0.0350(7) Uani 1 1 d . . .
C16 C 0.3482(3) 0.3979(2) 0.5901(4) 0.0572(11) Uani 1 1 d . . .
H16A H 0.3748 0.3617 0.6403 0.086 Uiso 1 1 calc R . .
H16B H 0.3197 0.4308 0.6342 0.086 Uiso 1 1 calc R . .
H16C H 0.3903 0.4225 0.5542 0.086 Uiso 1 1 calc R . .
C17 C 0.3921(2) 0.3138(2) 0.3789(4) 0.0601(12) Uani 1 1 d . . .
H17A H 0.4159 0.2736 0.4223 0.09 Uiso 1 1 calc R . .
H17B H 0.4268 0.3547 0.3988 0.09 Uiso 1 1 calc R . .
H17C H 0.3896 0.3043 0.2977 0.09 Uiso 1 1 calc R . .
C18 C 0.2230(3) 0.25784(19) 0.2407(3) 0.0533(10) Uani 1 1 d . . .
H18A H 0.2703 0.2655 0.1997 0.08 Uiso 1 1 calc R . .
H18B H 0.1716 0.2695 0.1913 0.08 Uiso 1 1 calc R . .
H18C H 0.2214 0.209 0.2635 0.08 Uiso 1 1 calc R . .
C19 C 0.0750(2) 0.3105(2) 0.3626(4) 0.0502(10) Uani 1 1 d . . .
H19A H 0.0429 0.3214 0.4241 0.075 Uiso 1 1 calc R . .
H19B H 0.0684 0.2611 0.3432 0.075 Uiso 1 1 calc R . .
H19C H 0.0548 0.3387 0.2961 0.075 Uiso 1 1 calc R . .
C20 C 0.1523(3) 0.3933(2) 0.5860(3) 0.0574(11) Uani 1 1 d . . .
H20A H 0.0949 0.4027 0.5532 0.086 Uiso 1 1 calc R . .
H20B H 0.1787 0.4365 0.6158 0.086 Uiso 1 1 calc R . .
H20C H 0.1529 0.3595 0.6477 0.086 Uiso 1 1 calc R . .
C21 C 0.4210(3) 0.4634(3) 0.0960(3) 0.0618(13) Uani 1 1 d . . .
C22 C 0.3552(3) 0.4422(2) 0.0170(4) 0.0631(13) Uani 1 1 d . . .
C23 C 0.3157(4) 0.5 -0.0287(5) 0.0624(18) Uani 1 2 d S . .
C26 C 0.4842(4) 0.4187(6) 0.1666(7) 0.187(6) Uani 1 1 d . . .
H26A H 0.4806 0.371 0.1373 0.28 Uiso 1 1 calc R . .
H26B H 0.4732 0.4188 0.2454 0.28 Uiso 1 1 calc R . .
H26C H 0.5398 0.4371 0.1631 0.28 Uiso 1 1 calc R . .
C27 C 0.3333(7) 0.3679(4) -0.0151(8) 0.186(5) Uani 1 1 d . . .
H27A H 0.2752 0.3592 -0.0065 0.278 Uiso 1 1 calc R . .
H27B H 0.369 0.3364 0.0344 0.278 Uiso 1 1 calc R . .
H27C H 0.3413 0.3599 -0.094 0.278 Uiso 1 1 calc R . .
C28 C 0.2408(6) 0.5 -0.1188(7) 0.185(9) Uani 1 2 d S . .
H28A H 0.2243 0.452 -0.1379 0.277 Uiso 0.5 1 calc PR . .
H28B H 0.2544 0.5237 -0.1866 0.277 Uiso 0.5 1 calc PR . .
H28C H 0.195 0.5243 -0.0904 0.277 Uiso 0.5 1 calc PR . .
C2 C 0.0251(5) 0.3104(5) -0.0136(9) 0.095(4) Uani 0.5 1 d PDU . .
F1 F 0.0303(3) 0.2742(2) 0.0836(4) 0.164(2) Uani 1 1 d DU . .
F2 F 0.0928(8) 0.3216(7) -0.0510(16) 0.208(7) Uani 0.5 1 d PDU . .
O1 O 0.0398(2) 0.42392(17) 0.0952(4) 0.0989(15) Uani 1 1 d D . .
O2 O 0.0973(6) 0.3628(6) -0.0652(11) 0.117(4) Uani 0.5 1 d PD . .
S1 S -0.02477(12) 0.39178(11) 0.0262(3) 0.0751(10) Uani 0.5 1 d PD . .
Li1 Li 0.1182(5) 0.5 0.1503(8) 0.0397(18) Uani 1 2 d S . .
N1 N 0.31085(19) 0.5 0.3316(3) 0.0238(7) Uani 1 2 d S . .
N11 N 0.1504(2) 0.5 0.3491(3) 0.0277(7) Uani 1 2 d S . .
N12 N 0.22781(16) 0.42253(13) 0.1734(2) 0.0275(5) Uani 1 1 d . . .
Ti1 Ti 0.23161(3) 0.42720(2) 0.33626(4) 0.02325(17) Uani 1 1 d . . .
Ti2 Ti 0.30166(4) 0.5 0.16737(6) 0.0239(2) Uani 1 2 d S . .
H12 H 0.216(2) 0.389(2) 0.131(3) 0.043(11) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.037(3) 0.056(3) 0.080(5) 0 0.018(3) 0
C11 0.0408(17) 0.0310(16) 0.0397(19) 0.0132(14) -0.0017(14) -0.0029(14)
C12 0.0293(15) 0.0288(15) 0.051(2) 0.0154(14) 0.0050(14) 0.0055(12)
C13 0.0386(16) 0.0213(14) 0.0421(19) 0.0069(13) 0.0065(14) 0.0000(12)
C14 0.0302(15) 0.0281(14) 0.0415(19) 0.0116(13) 0.0056(13) -0.0032(12)
C15 0.0389(16) 0.0336(16) 0.0334(17) 0.0120(14) 0.0081(13) -0.0005(14)
C16 0.064(3) 0.052(2) 0.047(2) 0.0138(19) -0.0216(19) -0.015(2)
C17 0.0347(18) 0.056(2) 0.091(3) 0.026(2) 0.016(2) 0.0155(17)
C18 0.078(3) 0.0287(17) 0.054(2) -0.0010(16) 0.012(2) 0.0007(17)
C19 0.0342(18) 0.047(2) 0.069(3) 0.0127(19) 0.0053(17) -0.0121(16)
C20 0.078(3) 0.055(2) 0.044(2) 0.0108(19) 0.027(2) 0.007(2)
C21 0.049(2) 0.099(3) 0.044(2) 0.031(2) 0.0315(19) 0.039(2)
C22 0.084(3) 0.053(2) 0.064(3) -0.026(2) 0.053(3) -0.014(2)
C23 0.051(3) 0.111(6) 0.029(3) 0 0.019(2) 0
C26 0.118(5) 0.325(13) 0.140(6) 0.148(8) 0.098(5) 0.162(7)
C27 0.280(11) 0.093(5) 0.234(10) -0.112(6) 0.213(9) -0.089(6)
C28 0.078(6) 0.43(3) 0.044(5) 0 -0.001(4) 0
C2 0.074(7) 0.060(5) 0.126(9) -0.002(6) -0.070(7) 0.000(5)
F1 0.239(5) 0.066(2) 0.145(4) 0.016(2) -0.117(4) 0.001(3)
F2 0.145(10) 0.121(9) 0.370(17) -0.121(10) 0.084(11) -0.036(8)
O1 0.072(2) 0.0479(18) 0.158(4) -0.023(2) -0.052(2) 0.0027(16)
O2 0.055(5) 0.110(8) 0.183(11) -0.059(8) 0.008(5) -0.013(6)
S1 0.0404(12) 0.0462(10) 0.124(3) 0.0140(13) -0.0413(14) -0.0015(8)
Li1 0.030(4) 0.036(4) 0.048(5) 0 -0.008(3) 0
N1 0.0201(15) 0.0262(16) 0.0243(18) 0 0.0000(13) 0
N11 0.0223(16) 0.0272(17) 0.035(2) 0 0.0084(14) 0
N12 0.0291(13) 0.0237(12) 0.0290(14) -0.0035(11) 0.0015(10) -0.0013(10)
Ti1 0.0220(3) 0.0212(3) 0.0269(3) 0.00311(19) 0.0049(2) 0.00075(18)
Ti2 0.0256(4) 0.0243(4) 0.0227(4) 0 0.0065(3) 0

#----------------------------------------------------------------------------#
# 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
C1 N11 1.473(6) . ?
C11 C12 1.407(5) . ?
C11 C15 1.419(5) . ?
C11 C16 1.506(5) . ?
C11 Ti1 2.358(3) . ?
C12 C13 1.406(5) . ?
C12 C17 1.512(5) . ?
C12 Ti1 2.361(3) . ?
C13 C14 1.414(5) . ?
C13 C18 1.501(5) . ?
C13 Ti1 2.388(3) . ?
C14 C15 1.405(5) . ?
C14 C19 1.512(4) . ?
C14 Ti1 2.399(3) . ?
C15 C20 1.501(5) . ?
C15 Ti1 2.385(3) . ?
C21 C22 1.387(7) . ?
C21 C21 1.407(10) 6_565 ?
C21 C26 1.507(7) . ?
C21 Ti2 2.338(3) . ?
C22 C23 1.361(6) . ?
C22 C27 1.510(7) . ?
C22 Ti2 2.376(4) . ?
C23 C22 1.361(6) 6_565 ?
C23 C28 1.510(11) . ?
C23 Ti2 2.380(5) . ?
C2 C2 0.92(2) 2 ?
C2 F2 1.265(12) . ?
C2 F1 1.337(9) 2 ?
C2 F1 1.345(11) . ?
C2 S1 1.573(10) 2 ?
C2 O2 1.727(16) . ?
C2 S1 1.856(10) . ?
F1 C2 1.337(9) 2 ?
F2 O2 0.816(16) . ?
F2 S1 1.797(13) 2 ?
O1 S1 1.388(4) . ?
O1 S1 1.562(5) 2 ?
O1 Li1 1.994(6) . ?
O2 S1 1.442(10) 2 ?
S1 S1 1.087(6) 2 ?
S1 O2 1.442(10) 2 ?
S1 O1 1.562(5) 2 ?
S1 C2 1.573(10) 2 ?
S1 F2 1.797(13) 2 ?
Li1 O1 1.994(6) 6_565 ?
Li1 N12 2.313(6) 6_565 ?
Li1 N12 2.313(6) . ?
Li1 N11 2.356(10) . ?
Li1 Ti2 2.968(8) . ?
Li1 Ti1 3.026(7) 6_565 ?
Li1 Ti1 3.026(7) . ?
N1 Ti1 1.911(2) . ?
N1 Ti1 1.911(2) 6_565 ?
N1 Ti2 1.943(3) . ?
N11 Ti1 1.947(2) 6_565 ?
N11 Ti1 1.947(2) . ?
N12 Ti2 1.924(3) . ?
N12 Ti1 1.936(3) . ?
Ti1 Ti1 2.8022(11) 6_565 ?
Ti1 Ti2 2.8215(8) . ?
Ti2 N12 1.924(3) 6_565 ?
Ti2 C21 2.338(3) 6_565 ?
Ti2 C22 2.376(4) 6_565 ?
Ti2 Ti1 2.8215(8) 6_565 ?

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
C12 C11 C15 107.7(3) . . ?
C12 C11 C16 125.5(3) . . ?
C15 C11 C16 126.7(4) . . ?
C12 C11 Ti1 72.77(19) . . ?
C15 C11 Ti1 73.64(18) . . ?
C16 C11 Ti1 121.1(2) . . ?
C13 C12 C11 108.5(3) . . ?
C13 C12 C17 126.1(4) . . ?
C11 C12 C17 125.4(3) . . ?
C13 C12 Ti1 73.83(17) . . ?
C11 C12 Ti1 72.53(18) . . ?
C17 C12 Ti1 120.6(2) . . ?
C12 C13 C14 107.5(3) . . ?
C12 C13 C18 126.7(3) . . ?
C14 C13 C18 125.6(3) . . ?
C12 C13 Ti1 71.73(18) . . ?
C14 C13 Ti1 73.25(17) . . ?
C18 C13 Ti1 123.4(2) . . ?
C15 C14 C13 108.5(3) . . ?
C15 C14 C19 126.7(3) . . ?
C13 C14 C19 124.8(3) . . ?
C15 C14 Ti1 72.37(17) . . ?
C13 C14 Ti1 72.39(17) . . ?
C19 C14 Ti1 122.0(2) . . ?
C14 C15 C11 107.7(3) . . ?
C14 C15 C20 126.7(3) . . ?
C11 C15 C20 125.3(3) . . ?
C14 C15 Ti1 73.48(18) . . ?
C11 C15 Ti1 71.55(18) . . ?
C20 C15 Ti1 124.9(2) . . ?
C22 C21 C21 107.2(3) . 6_565 ?
C22 C21 C26 127.9(7) . . ?
C21 C21 C26 124.9(5) 6_565 . ?
C22 C21 Ti2 74.4(2) . . ?
C21 C21 Ti2 72.48(13) 6_565 . ?
C26 C21 Ti2 120.4(3) . . ?
C23 C22 C21 108.0(4) . . ?
C23 C22 C27 126.2(7) . . ?
C21 C22 C27 125.8(7) . . ?
C23 C22 Ti2 73.5(3) . . ?
C21 C22 Ti2 71.4(2) . . ?
C27 C22 Ti2 122.4(3) . . ?
C22 C23 C22 109.7(6) 6_565 . ?
C22 C23 C28 125.2(3) 6_565 . ?
C22 C23 C28 125.2(3) . . ?
C22 C23 Ti2 73.2(3) 6_565 . ?
C22 C23 Ti2 73.2(3) . . ?
C28 C23 Ti2 121.4(5) . . ?
C2 C2 F2 170.2(7) 2 . ?
C2 C2 F1 70.4(8) 2 2 ?
F2 C2 F1 114.5(11) . 2 ?
C2 C2 F1 69.5(11) 2 . ?
F2 C2 F1 116.0(11) . . ?
F1 C2 F1 103.0(7) 2 . ?
C2 C2 S1 92.4(4) 2 2 ?
F2 C2 S1 77.8(8) . 2 ?
F1 C2 S1 117.8(6) 2 2 ?
F1 C2 S1 126.6(8) . 2 ?
C2 C2 O2 143.9(5) 2 . ?
F1 C2 O2 121.1(9) 2 . ?
F1 C2 O2 130.2(7) . . ?
S1 C2 O2 51.6(4) 2 . ?
C2 C2 S1 57.9(4) 2 . ?
F2 C2 S1 112.4(8) . . ?
F1 C2 S1 108.5(5) 2 . ?
F1 C2 S1 101.2(7) . . ?
O2 C2 S1 86.7(5) . . ?
O2 F2 C2 110.4(17) . . ?
O2 F2 S1 51.7(11) . 2 ?
C2 F2 S1 58.8(7) . 2 ?
S1 O1 Li1 157.1(4) . . ?
S1 O1 Li1 127.4(4) 2 . ?
F2 O2 S1 101.9(15) . 2 ?
S1 O2 C2 58.7(5) 2 . ?
S1 S1 O1 77.2(3) 2 . ?
S1 S1 O2 153.3(6) 2 2 ?
O1 S1 O2 124.7(6) . 2 ?
S1 S1 O1 60.1(3) 2 2 ?
O1 S1 O1 112.4(3) . 2 ?
O2 S1 O1 115.0(5) 2 2 ?
S1 S1 C2 86.5(4) 2 2 ?
O1 S1 C2 119.5(3) . 2 ?
O2 S1 C2 69.7(6) 2 2 ?
O1 S1 C2 107.9(5) 2 2 ?
S1 S1 F2 128.2(5) 2 2 ?
O1 S1 F2 132.1(7) . 2 ?
O1 S1 F2 115.4(6) 2 2 ?
S1 S1 C2 57.8(3) 2 . ?
O1 S1 C2 101.8(3) . . ?
O2 S1 C2 99.4(6) 2 . ?
O1 S1 C2 96.6(4) 2 . ?
F2 S1 C2 73.1(6) 2 . ?
O1 Li1 O1 94.5(4) 6_565 . ?
O1 Li1 N12 90.85(14) 6_565 6_565 ?
O1 Li1 N12 164.1(5) . 6_565 ?
O1 Li1 N12 164.1(5) 6_565 . ?
O1 Li1 N12 90.85(14) . . ?
N12 Li1 N12 80.3(3) 6_565 . ?
O1 Li1 N11 112.0(3) 6_565 . ?
O1 Li1 N11 112.0(3) . . ?
N12 Li1 N11 79.6(2) 6_565 . ?
N12 Li1 N11 79.6(2) . . ?
O1 Li1 Ti2 128.0(3) 6_565 . ?
O1 Li1 Ti2 128.0(3) . . ?
N12 Li1 Ti2 40.39(14) 6_565 . ?
N12 Li1 Ti2 40.39(14) . . ?
N11 Li1 Ti2 81.3(2) . . ?
O1 Li1 Ti1 101.51(18) 6_565 6_565 ?
O1 Li1 Ti1 151.6(4) . 6_565 ?
N12 Li1 Ti1 39.79(13) 6_565 6_565 ?
N12 Li1 Ti1 80.1(2) . 6_565 ?
N11 Li1 Ti1 40.05(12) . 6_565 ?
Ti2 Li1 Ti1 56.16(13) . 6_565 ?
O1 Li1 Ti1 151.6(4) 6_565 . ?
O1 Li1 Ti1 101.51(18) . . ?
N12 Li1 Ti1 80.1(2) 6_565 . ?
N12 Li1 Ti1 39.79(13) . . ?
N11 Li1 Ti1 40.05(12) . . ?
Ti2 Li1 Ti1 56.16(13) . . ?
Ti1 Li1 Ti1 55.17(14) 6_565 . ?
Ti1 N1 Ti1 94.27(14) . 6_565 ?
Ti1 N1 Ti2 94.11(12) . . ?
Ti1 N1 Ti2 94.11(12) 6_565 . ?
C1 N11 Ti1 133.87(7) . 6_565 ?
C1 N11 Ti1 133.87(7) . . ?
Ti1 N11 Ti1 92.02(14) 6_565 . ?
C1 N11 Li1 95.5(4) . . ?
Ti1 N11 Li1 88.83(18) 6_565 . ?
Ti1 N11 Li1 88.83(18) . . ?
Ti2 N12 Ti1 93.93(12) . . ?
Ti2 N12 Li1 88.43(16) . . ?
Ti1 N12 Li1 90.4(2) . . ?
N1 Ti1 N12 86.12(13) . . ?
N1 Ti1 N11 86.79(10) . . ?
N12 Ti1 N11 100.65(13) . . ?
N1 Ti1 C11 102.55(12) . . ?
N12 Ti1 C11 139.76(12) . . ?
N11 Ti1 C11 118.84(14) . . ?
N1 Ti1 C12 107.09(11) . . ?
N12 Ti1 C12 105.08(12) . . ?
N11 Ti1 C12 151.37(13) . . ?
C11 Ti1 C12 34.71(12) . . ?
N1 Ti1 C15 128.56(13) . . ?
N12 Ti1 C15 143.15(12) . . ?
N11 Ti1 C15 94.16(12) . . ?
C11 Ti1 C15 34.81(11) . . ?
C12 Ti1 C15 57.50(11) . . ?
N1 Ti1 C13 137.58(11) . . ?
N12 Ti1 C13 89.57(11) . . ?
N11 Ti1 C13 135.33(11) . . ?
C11 Ti1 C13 57.53(12) . . ?
C12 Ti1 C13 34.44(11) . . ?
C15 Ti1 C13 57.27(11) . . ?
N1 Ti1 C14 159.83(12) . . ?
N12 Ti1 C14 109.17(11) . . ?
N11 Ti1 C14 102.60(11) . . ?
C11 Ti1 C14 57.27(11) . . ?
C12 Ti1 C14 57.09(11) . . ?
C15 Ti1 C14 34.16(12) . . ?
C13 Ti1 C14 34.36(11) . . ?
N1 Ti1 Ti1 42.86(7) . 6_565 ?
N12 Ti1 Ti1 92.66(7) . 6_565 ?
N11 Ti1 Ti1 43.99(7) . 6_565 ?
C11 Ti1 Ti1 120.50(9) . 6_565 ?
C12 Ti1 Ti1 144.59(8) . 6_565 ?
C15 Ti1 Ti1 120.55(8) . 6_565 ?
C13 Ti1 Ti1 177.76(8) . 6_565 ?
C14 Ti1 Ti1 144.16(8) . 6_565 ?
N1 Ti1 Ti2 43.38(10) . . ?
N12 Ti1 Ti2 42.86(8) . . ?
N11 Ti1 Ti2 92.61(9) . . ?
C11 Ti1 Ti2 134.42(9) . . ?
C12 Ti1 Ti2 114.81(8) . . ?
C15 Ti1 Ti2 169.11(8) . . ?
C13 Ti1 Ti2 121.79(8) . . ?
C14 Ti1 Ti2 150.92(9) . . ?
Ti1 Ti1 Ti2 60.226(13) 6_565 . ?
N1 Ti1 Li1 89.16(14) . . ?
N12 Ti1 Li1 49.86(17) . . ?
N11 Ti1 Li1 51.12(18) . . ?
C11 Ti1 Li1 164.62(18) . . ?
C12 Ti1 Li1 150.04(13) . . ?
C15 Ti1 Li1 129.83(18) . . ?
C13 Ti1 Li1 119.15(11) . . ?
C14 Ti1 Li1 110.68(13) . . ?
Ti1 Ti1 Li1 62.42(7) 6_565 . ?
Ti2 Ti1 Li1 60.88(16) . . ?
N12 Ti2 N12 101.62(15) 6_565 . ?
N12 Ti2 N1 85.60(10) 6_565 . ?
N12 Ti2 N1 85.60(10) . . ?
N12 Ti2 C21 109.69(16) 6_565 6_565 ?
N12 Ti2 C21 143.47(14) . 6_565 ?
N1 Ti2 C21 114.55(14) . 6_565 ?
N12 Ti2 C21 143.47(14) 6_565 . ?
N12 Ti2 C21 109.69(16) . . ?
N1 Ti2 C21 114.55(14) . . ?
C21 Ti2 C21 35.0(3) 6_565 . ?
N12 Ti2 C22 87.84(13) 6_565 6_565 ?
N12 Ti2 C22 133.50(16) . 6_565 ?
N1 Ti2 C22 140.83(16) . 6_565 ?
C21 Ti2 C22 34.22(17) 6_565 6_565 ?
C21 Ti2 C22 56.98(14) . 6_565 ?
N12 Ti2 C22 133.50(16) 6_565 . ?
N12 Ti2 C22 87.84(13) . . ?
N1 Ti2 C22 140.83(16) . . ?
C21 Ti2 C22 56.98(14) 6_565 . ?
C21 Ti2 C22 34.22(17) . . ?
C22 Ti2 C22 55.9(2) 6_565 . ?
N12 Ti2 C23 100.52(13) 6_565 . ?
N12 Ti2 C23 100.52(13) . . ?
N1 Ti2 C23 170.18(18) . . ?
C21 Ti2 C23 56.24(17) 6_565 . ?
C21 Ti2 C23 56.24(17) . . ?
C22 Ti2 C23 33.26(15) 6_565 . ?
C22 Ti2 C23 33.26(15) . . ?
N12 Ti2 Ti1 43.21(8) 6_565 6_565 ?
N12 Ti2 Ti1 92.34(8) . 6_565 ?
N1 Ti2 Ti1 42.51(6) . 6_565 ?
C21 Ti2 Ti1 123.38(10) 6_565 6_565 ?
C21 Ti2 Ti1 148.11(14) . 6_565 ?
C22 Ti2 Ti1 122.22(11) 6_565 6_565 ?
C22 Ti2 Ti1 176.64(15) . 6_565 ?
C23 Ti2 Ti1 143.56(9) . 6_565 ?
N12 Ti2 Ti1 92.34(8) 6_565 . ?
N12 Ti2 Ti1 43.21(8) . . ?
N1 Ti2 Ti1 42.51(6) . . ?
C21 Ti2 Ti1 148.11(14) 6_565 . ?
C21 Ti2 Ti1 123.38(10) . . ?
C22 Ti2 Ti1 176.64(15) 6_565 . ?
C22 Ti2 Ti1 122.22(11) . . ?
C23 Ti2 Ti1 143.56(9) . . ?
Ti1 Ti2 Ti1 59.55(3) 6_565 . ?
N12 Ti2 Li1 51.18(8) 6_565 . ?
N12 Ti2 Li1 51.18(8) . . ?
N1 Ti2 Li1 90.3(2) . . ?
C21 Ti2 Li1 148.9(2) 6_565 . ?
C21 Ti2 Li1 148.9(2) . . ?
C22 Ti2 Li1 114.8(2) 6_565 . ?
C22 Ti2 Li1 114.8(2) . . ?
C23 Ti2 Li1 99.5(2) . . ?
Ti1 Ti2 Li1 62.96(15) 6_565 . ?
Ti1 Ti2 Li1 62.96(15) . . ?