# CIF-file generated for m46809 in P-1
 
#==============================================================================
data_global
 
#===============================================================================
 
# 1. SUBMISSION DETAILS
 
_publ_contact_author_name           # Name of author for correspondence
;
'Fernando Camara'
;
_publ_contact_author_address        # address of author for correspondence
;C.N.R. - Istituto di Geoscienze e Georisorse, unit\`a di Pavia
via Ferrata 1, I-27100 Pavia
Italy
;
 
_publ_contact_author_email       camara@crystal.unipv.it
_publ_contact_author_phone       '+39 0382985867'
_publ_contact_author_fax         +390382985887
 
_publ_requested_journal              'Mineralogical Magazine'

#===============================================================================
 
# 3. TITLE AND AUTHOR LIST
 
loop_
_publ_author_name
_publ_author_address
'Camara, Fernando'
;C.N.R. - Istituto di Geoscienze e Georisorse, unit\`a di Pavia
via Ferrata 1, I-27100 Pavia
Italy
;
'Sokolova, Elena'
;Department of Geological Sciences, University of Manitoba
Winnipeg, Manitoba, R3T 2N2
Canada
;
'Hawthorne, Frank C.'
;Department of Geological Sciences, University of Manitoba
Winnipeg, Manitoba, R3T 2N2
Canada
;
'Abdu, Yassir'
;Department of Geological Sciences, University of Manitoba
Winnipeg, Manitoba, R3T 2N2
Canada
;

#===============================================================================
 
data_m46809bm
 
#===============================================================================
 
# 5. CHEMICAL DATA
 
_chemical_name_systematic
;
murmanite
;
_chemical_name_common                murmanite
_chemical_melting_point              ?
_chemical_formula_moiety
'?'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural         ?
_chemical_formula_sum 
;
 'H8 Ca0.21 F0.24 Fe0.15 K0.05 Mg0.07 Mn0.33 Na3.32 
Nb0.51 O21.76 Si3.95 Ti3.08 Zr0.01' 
;
_chemical_formula_iupac              ?
_chemical_formula_weight          782.48 
_chemical_compound_source           'see text'
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'O'  'O'   0.0106   0.0060 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Na'  'Na'   0.0362   0.0249 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Si'  'Si'   0.0817   0.0704 
 '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' 
 'Nb'  'Nb'  -2.0727   0.6215 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Ca'  'Ca'   0.2262   0.3064 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'K'  'K'   0.2009   0.2494 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Mn'  'Mn'   0.3368   0.7283 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Fe'  'Fe'   0.3463   0.8444 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Mg'  'Mg'   0.0486   0.0363 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Zr'  'Zr'  -2.9673   0.5597 
 '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' 

#===============================================================================
 
# 6. CRYSTAL DATA
 
_symmetry_cell_setting                  Triclinic
_symmetry_space_group_name_Hall      '-P 1'
_symmetry_space_group_name_H-M       'P -1'
_symmetry_Int_Tables_number                  2
 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
   1 x,y,z
   2 -x,-y,-z
 
_cell_length_a                           5.3875(6)
_cell_length_b                           7.0579(7)
_cell_length_c                         12.1764(11)
_cell_angle_alpha                        93.511(2)
_cell_angle_beta                        107.943(4)
_cell_angle_gamma                        90.093(2)
_cell_volume                             439.55(8)
_cell_formula_units_Z                    1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3345
_cell_measurement_theta_min      5.78
_cell_measurement_theta_max      60.004
_cell_special_details
;
;
 
_exptl_crystal_description       plate
_exptl_crystal_colour            purple

_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03

_exptl_crystal_size_rad              ?
_exptl_crystal_density_meas          ?
_exptl_crystal_density_diffrn            2.551
_exptl_crystal_density_method       'Not Measured'
_exptl_crystal_F_000                       383
_exptl_absorpt_coefficient_mu            2.579
_exptl_crystal_density_meas_temp     ?
 
# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA, DIFABS, DELABS
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type   multi-scan
# Example: 'SADABS'
_exptl_absorpt_process_details       'SADABS'
_exptl_absorpt_correction_T_min  0.7181
_exptl_absorpt_correction_T_max  0.9259
 
#===============================================================================
 
# 7. EXPERIMENTAL DATA
 
_exptl_special_details
;
;
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
 
_diffrn_measurement_device_type  'SMART APEX CCD'
_diffrn_measurement_method       \\w
_diffrn_detector_area_resol_mean     ?
 
_diffrn_standards_number             0
_diffrn_standards_interval_count     .
_diffrn_standards_interval_time      .
_diffrn_standards_decay_%            ?
 
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
 ? ? ?
 
# number of measured reflections (redundant set)
_diffrn_reflns_number            6546
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.89
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_full            ?
_diffrn_reflns_reduction_process
;
;
 
# number of unique reflections
_reflns_number_total             2547
# number of observed reflections (> n sig(I))
_reflns_number_gt                2222
_reflns_threshold_expression     >2sigma(I)
 
_computing_data_collection       'SMART,version 5.625'
_computing_cell_refinement       'SAINT version 6.28A'
_computing_data_reduction        'SAINT version 6.28A'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics        ?
_computing_publication_material      'PLATON (Spek, 2003)'
 
#===============================================================================
 
# 8. REFINEMENT DATA
 
_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.
;
_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^)+(0.0547P)^2^+1.4336P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    difmap 

# Permitted for _refine_ls_hydrogen_treatment :
# refall  - refined all H parameters
# refxyz  - refined H coordinates only
# refU    - refined H U only
# noref   - no refinement of H parameters
# constr  - H parameters constrained
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment       'refxyz'
 
_refine_ls_extinction_method         ' ?'
_refine_ls_extinction_coef            ?
_refine_ls_extinction_expression
 ?
_refine_ls_abs_structure_details     ?
_refine_ls_abs_structure_Flack      .
_refine_ls_number_reflns          2547 
_refine_ls_number_parameters      178 
_refine_ls_number_restraints      7 
_refine_ls_R_factor_all           0.0516 
_refine_ls_R_factor_gt            0.0447 
_refine_ls_wR_factor_ref          0.1129 
_refine_ls_wR_factor_gt           0.1102 
_refine_ls_goodness_of_fit_ref    1.116 
_refine_ls_restrained_S_all       1.116 
_refine_ls_shift/su_max           0.952 
_refine_ls_shift/su_mean          0.099 

_refine_diff_density_max    1.338 
_refine_diff_density_min   -0.645 
_refine_diff_density_rms    0.160 
 
#===============================================================================
 
# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
 
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 
TI1 Nb 0.41614(19) 0.32516(10) 0.2405(2) 0.0136(2) Uani 0.534(3) 1 d P . . 
TI2 Nb 0.27783(11) 0.88695(8) 0.50472(5) 0.0197(2) Uani 0.595(3) 1 d P . . 
Si1 Si 0.92177(17) 0.05009(13) 0.25961(8) 0.0138(2) Uani 1 1 d . . . 
Si2 Si 0.94748(18) 0.62237(13) 0.27519(9) 0.0152(2) Uani 1 1 d . . . 
Na1 Na 0.3843(3) 0.8277(2) 0.19944(15) 0.0255(5) Uani 1.000(8) 1 d . . . 
Na2 Na 0.7374(3) 0.6117(2) 0.49032(17) 0.0277(7) Uani 0.923(9) 1 d P . . 
O1 O 0.1367(7) 0.1365(5) 0.2105(3) 0.0382(8) Uani 1 1 d . . . 
O2 O 0.6368(6) 0.1309(5) 0.2023(3) 0.0377(8) Uani 1 1 d . . . 
O3 O 0.0013(5) 0.9326(4) 0.5987(2) 0.0171(5) Uani 1 1 d . . . 
O4 O 0.8993(6) 0.8248(4) 0.2163(2) 0.0264(6) Uani 1 1 d . . . 
O5 O 0.6701(7) 0.5178(5) 0.2395(3) 0.0410(9) Uani 1 1 d . . . 
O6 O 0.0615(5) 0.6659(4) 0.4145(2) 0.0212(5) Uani 1 1 d . . . 
O7 O 0.1633(7) 0.5200(5) 0.2294(3) 0.0395(9) Uani 1 1 d . . . 
O8 O 0.5305(5) 0.3005(4) 0.3940(2) 0.0204(5) Uani 1 1 d . . . 
O9 O 0.5033(5) 0.8939(4) 0.4131(2) 0.0178(5) Uani 1 1 d . . . 
O10 O 0.2815(7) 0.3373(5) 0.0436(3) 0.0375(8) Uani 1 1 d D . . 
H1 H 0.305(10) 0.277(7) -0.020(3) 0.045 Uiso 1 1 d D . . 
H2 H 0.152(5) 0.423(4) 0.026(4) 0.045 Uiso 1 1 d D . . 
O11 O 0.2528(7) 0.7255(5) 0.0060(3) 0.0359(7) Uani 1 1 d D . . 
H3 H 0.244(11) 0.5988(17) -0.013(4) 0.043 Uiso 1 1 d D . . 
H4 H 0.290(11) 0.796(5) -0.047(3) 0.043 Uiso 1 1 d D . . 
TI1A Nb 0.389(2) 0.3251(14) 0.2036(15) 0.0136(10) Uani 0.052(3) 1 d P . . 
TI1B Nb 0.455(5) 0.325(3) 0.294(4) 0.0136(10) Uani 0.0154(19) 1 d P . . 
 
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 
TI1 0.0095(3) 0.0140(3) 0.0182(7) 0.0027(3) 0.0052(4) 0.0007(2) 
TI2 0.0189(3) 0.0157(3) 0.0252(3) 0.0030(2) 0.0072(2) 0.00195(19) 
Si1 0.0115(4) 0.0108(4) 0.0199(5) 0.0025(3) 0.0055(3) 0.0000(3) 
Si2 0.0134(4) 0.0106(4) 0.0222(5) 0.0028(3) 0.0062(4) 0.0008(3) 
Na1 0.0231(9) 0.0226(9) 0.0316(10) 0.0010(6) 0.0095(7) 0.0011(6) 
Na2 0.0245(10) 0.0211(10) 0.0453(13) 0.0108(8) 0.0205(8) 0.0080(7) 
O1 0.0421(18) 0.050(2) 0.0249(15) -0.0031(14) 0.0150(14) -0.0315(16) 
O2 0.0301(16) 0.049(2) 0.0267(16) -0.0043(14) -0.0012(12) 0.0274(15) 
O3 0.0144(11) 0.0172(12) 0.0214(12) 0.0025(9) 0.0075(9) 0.0010(9) 
O4 0.0397(17) 0.0119(12) 0.0260(14) 0.0007(10) 0.0077(12) 0.0015(11) 
O5 0.0386(18) 0.048(2) 0.0366(18) -0.0006(15) 0.0131(15) -0.0331(16) 
O6 0.0208(12) 0.0181(12) 0.0242(13) 0.0027(10) 0.0061(10) 0.0023(10) 
O7 0.0354(17) 0.044(2) 0.0365(18) -0.0035(14) 0.0078(14) 0.0278(15) 
O8 0.0163(12) 0.0225(13) 0.0228(13) 0.0041(10) 0.0060(10) -0.0003(10) 
O9 0.0152(11) 0.0161(12) 0.0226(13) 0.0023(9) 0.0061(9) 0.0007(9) 
O10 0.049(2) 0.0324(17) 0.0302(17) 0.0058(13) 0.0096(15) 0.0069(15) 
O11 0.0365(18) 0.0380(18) 0.0343(18) 0.0087(14) 0.0115(14) 0.0012(14) 
TI1A 0.009(3) 0.0140(3) 0.0182(3) 0.0027(7) 0.0052(3) 0.0007(4) 
TI1B 0.009(3) 0.0140(3) 0.0182(3) 0.0027(7) 0.0052(3) 0.0007(4) 
  
#===============================================================================
 
# 10. MOLECULAR GEOMETRY
 
_geom_special_details
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;
 
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 
TI1 TI1B 0.62(5) . ? 
TI1 O8 1.799(4) . ? 
TI1 O7 1.918(3) . ? 
TI1 O5 1.930(3) . ? 
TI1 O1 1.941(3) . ? 
TI1 O2 1.944(3) . ? 
TI1 O10 2.288(4) . ? 
TI1 Na1 3.5120(18) 1_545 ? 
TI1 Na2 3.511(3) . ? 
TI1 Na1 3.6095(18) . ? 
TI1 Na2 3.622(3) 2_666 ? 
TI2 O9 1.888(3) . ? 
TI2 O8 1.938(3) 2_666 ? 
TI2 O9 1.965(3) 2_676 ? 
TI2 O6 1.999(3) . ? 
TI2 O3 2.123(3) 2_576 ? 
TI2 O3 2.154(2) . ? 
TI2 TI2 2.9104(11) 2_676 ? 
TI2 TI1B 2.93(4) 2_666 ? 
TI2 Na2 3.1900(17) . ? 
TI2 Na2 3.4509(19) 1_455 ? 
TI2 Na2 3.5247(19) 2_666 ? 
TI2 Na2 3.5370(19) 2_676 ? 
Si1 O1 1.593(3) 1_655 ? 
Si1 O2 1.600(3) . ? 
Si1 O4 1.637(3) 1_545 ? 
Si1 O3 1.642(3) 2_666 ? 
Si1 Na1 3.1499(18) 1_545 ? 
Si1 Na1 3.1945(18) 1_645 ? 
Si2 O5 1.589(3) . ? 
Si2 O7 1.593(3) 1_655 ? 
Si2 O4 1.623(3) . ? 
Si2 O6 1.626(3) 1_655 ? 
Si2 Na1 3.1591(19) 1_655 ? 
Si2 Na2 3.162(2) . ? 
Si2 Na1 3.2577(18) . ? 
Si2 Na2 3.371(2) 2_766 ? 
Na1 O11 2.310(4) . ? 
Na1 O9 2.494(3) . ? 
Na1 O2 2.526(4) 1_565 ? 
Na1 O7 2.574(4) . ? 
Na1 O1 2.575(4) 1_565 ? 
Na1 O5 2.660(4) . ? 
Na1 O4 2.683(4) 1_455 ? 
Na1 O4 2.719(4) . ? 
Na1 Si1 3.1499(18) 1_565 ? 
Na1 Si2 3.1591(19) 1_455 ? 
Na1 Si1 3.1945(18) 1_465 ? 
Na2 O6 2.254(3) 1_655 ? 
Na2 O8 2.366(3) 2_666 ? 
Na2 O6 2.422(3) 2_666 ? 
Na2 O9 2.439(3) . ? 
Na2 O8 2.512(3) . ? 
Na2 O3 2.714(3) 1_655 ? 
Na2 O5 2.995(4) . ? 
Na2 TI1B 3.05(4) . ? 
Na2 Na2 3.080(3) 2_666 ? 
Na2 TI1B 3.12(4) 2_666 ? 
O1 Si1 1.593(3) 1_455 ? 
O1 TI1A 1.923(11) . ? 
O1 TI1B 2.12(3) . ? 
O1 Na1 2.575(4) 1_545 ? 
O2 TI1A 1.920(10) . ? 
O2 TI1B 2.14(3) . ? 
O2 Na1 2.526(4) 1_545 ? 
O3 Si1 1.642(3) 2_666 ? 
O3 TI2 2.123(3) 2_576 ? 
O3 Na2 2.714(3) 1_455 ? 
O4 Si1 1.637(3) 1_565 ? 
O4 Na1 2.683(3) 1_655 ? 
O5 TI1A 1.963(11) . ? 
O5 TI1B 2.05(3) . ? 
O6 Si2 1.626(3) 1_455 ? 
O6 Na2 2.254(3) 1_455 ? 
O6 Na2 2.422(3) 2_666 ? 
O7 Si2 1.593(3) 1_455 ? 
O7 TI1A 1.911(10) . ? 
O7 TI1B 2.09(3) . ? 
O8 TI1B 1.19(5) . ? 
O8 TI2 1.938(3) 2_666 ? 
O8 TI1A 2.225(18) . ? 
O8 Na2 2.366(3) 2_666 ? 
O9 TI2 1.965(3) 2_676 ? 
O10 TI1A 1.862(18) . ? 
O10 O11 2.782(5) 2_565 ? 
O10 O11 2.785(5) 2_665 ? 
O10 O11 2.802(5) . ? 
O10 TI1B 2.90(5) . ? 
O10 H1 0.909(10) . ? 
O10 H2 0.910(10) . ? 
O11 O10 2.782(5) 2_565 ? 
O11 O10 2.785(5) 2_665 ? 
O11 H3 0.907(11) . ? 
O11 H4 0.907(10) . ? 
TI1A TI1B 1.04(4) . ? 
TI1A Na1 3.507(10) 1_545 ? 
TI1B TI2 2.93(4) 2_666 ? 
TI1B Na2 3.12(4) 2_666 ? 
TI1B Na1 3.61(2) 1_545 ? 
 
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
TI1B TI1 O8 6(2) . . ? 
TI1B TI1 O7 97(2) . . ? 
O8 TI1 O7 101.39(15) . . ? 
TI1B TI1 O5 92(2) . . ? 
O8 TI1 O5 95.93(15) . . ? 
O7 TI1 O5 88.90(18) . . ? 
TI1B TI1 O1 98(2) . . ? 
O8 TI1 O1 94.81(14) . . ? 
O7 TI1 O1 88.86(18) . . ? 
O5 TI1 O1 169.26(19) . . ? 
TI1B TI1 O2 100(2) . . ? 
O8 TI1 O2 95.60(14) . . ? 
O7 TI1 O2 163.0(2) . . ? 
O5 TI1 O2 89.89(17) . . ? 
O1 TI1 O2 89.19(17) . . ? 
TI1B TI1 O10 178(2) . . ? 
O8 TI1 O10 176.25(13) . . ? 
O7 TI1 O10 82.17(15) . . ? 
O5 TI1 O10 85.28(15) . . ? 
O1 TI1 O10 84.00(15) . . ? 
O2 TI1 O10 80.84(15) . . ? 
TI1B TI1 Na1 94(2) . 1_545 ? 
O8 TI1 Na1 88.52(10) . 1_545 ? 
O7 TI1 Na1 134.67(13) . 1_545 ? 
O5 TI1 Na1 134.41(13) . 1_545 ? 
O1 TI1 Na1 46.00(12) . 1_545 ? 
O2 TI1 Na1 44.55(12) . 1_545 ? 
O10 TI1 Na1 88.10(10) . 1_545 ? 
TI1B TI1 Na2 38(2) . . ? 
O8 TI1 Na2 42.89(10) . . ? 
O7 TI1 Na2 80.41(12) . . ? 
O5 TI1 Na2 58.48(12) . . ? 
O1 TI1 Na2 131.32(13) . . ? 
O2 TI1 Na2 113.15(12) . . ? 
O10 TI1 Na2 139.77(10) . . ? 
Na1 TI1 Na2 129.01(7) 1_545 . ? 
TI1B TI1 Na1 101(2) . . ? 
O8 TI1 Na1 106.81(10) . . ? 
O7 TI1 Na1 43.27(13) . . ? 
O5 TI1 Na1 46.00(13) . . ? 
O1 TI1 Na1 129.81(13) . . ? 
O2 TI1 Na1 131.24(13) . . ? 
O10 TI1 Na1 76.58(10) . . ? 
Na1 TI1 Na1 164.67(9) 1_545 . ? 
Na2 TI1 Na1 65.90(4) . . ? 
TI1B TI1 Na2 32(2) . 2_666 ? 
O8 TI1 Na2 34.37(9) . 2_666 ? 
O7 TI1 Na2 70.07(12) . 2_666 ? 
O5 TI1 Na2 108.54(13) . 2_666 ? 
O1 TI1 Na2 80.51(11) . 2_666 ? 
O2 TI1 Na2 126.15(13) . 2_666 ? 
O10 TI1 Na2 148.28(10) . 2_666 ? 
Na1 TI1 Na2 100.43(5) 1_545 2_666 ? 
Na2 TI1 Na2 51.13(6) . 2_666 ? 
Na1 TI1 Na2 92.47(5) . 2_666 ? 
O9 TI2 O8 96.03(11) . 2_666 ? 
O9 TI2 O9 81.91(12) . 2_676 ? 
O8 TI2 O9 95.99(11) 2_666 2_676 ? 
O9 TI2 O6 95.43(11) . . ? 
O8 TI2 O6 85.14(11) 2_666 . ? 
O9 TI2 O6 177.20(11) 2_676 . ? 
O9 TI2 O3 94.52(10) . 2_576 ? 
O8 TI2 O3 167.87(10) 2_666 2_576 ? 
O9 TI2 O3 91.39(10) 2_676 2_576 ? 
O6 TI2 O3 87.94(10) . 2_576 ? 
O9 TI2 O3 169.06(11) . . ? 
O8 TI2 O3 93.94(10) 2_666 . ? 
O9 TI2 O3 92.62(10) 2_676 . ? 
O6 TI2 O3 89.86(11) . . ? 
O3 TI2 O3 76.07(11) 2_576 . ? 
O9 TI2 TI2 41.95(8) . 2_676 ? 
O8 TI2 TI2 97.97(8) 2_666 2_676 ? 
O9 TI2 TI2 39.96(8) 2_676 2_676 ? 
O6 TI2 TI2 137.37(9) . 2_676 ? 
O3 TI2 TI2 93.87(7) 2_576 2_676 ? 
O3 TI2 TI2 131.90(8) . 2_676 ? 
O9 TI2 TI1B 106.7(5) . 2_666 ? 
O8 TI2 TI1B 15.5(6) 2_666 2_666 ? 
O9 TI2 TI1B 86.4(6) 2_676 2_666 ? 
O6 TI2 TI1B 95.2(6) . 2_666 ? 
O3 TI2 TI1B 158.1(6) 2_576 2_666 ? 
O3 TI2 TI1B 82.2(5) . 2_666 ? 
TI2 TI2 TI1B 98.3(4) 2_676 2_666 ? 
O9 TI2 Na2 49.70(8) . . ? 
O8 TI2 Na2 47.62(9) 2_666 . ? 
O9 TI2 Na2 97.58(8) 2_676 . ? 
O6 TI2 Na2 81.26(8) . . ? 
O3 TI2 Na2 140.74(8) 2_576 . ? 
O3 TI2 Na2 140.93(8) . . ? 
TI2 TI2 Na2 70.70(4) 2_676 . ? 
TI1B TI2 Na2 61.0(6) 2_666 . ? 
O9 TI2 Na2 133.69(9) . 1_455 ? 
O8 TI2 Na2 84.51(8) 2_666 1_455 ? 
O9 TI2 Na2 144.28(8) 2_676 1_455 ? 
O6 TI2 Na2 38.32(8) . 1_455 ? 
O3 TI2 Na2 83.89(7) 2_576 1_455 ? 
O3 TI2 Na2 51.84(7) . 1_455 ? 
TI2 TI2 Na2 175.04(5) 2_676 1_455 ? 
TI1B TI2 Na2 85.2(4) 2_666 1_455 ? 
Na2 TI2 Na2 108.37(5) . 1_455 ? 
O9 TI2 Na2 95.39(8) . 2_666 ? 
O8 TI2 Na2 43.75(9) 2_666 2_666 ? 
O9 TI2 Na2 139.40(8) 2_676 2_666 ? 
O6 TI2 Na2 41.50(8) . 2_666 ? 
O3 TI2 Na2 129.14(8) 2_576 2_666 ? 
O3 TI2 Na2 94.91(7) . 2_666 ? 
TI2 TI2 Na2 125.00(4) 2_676 2_666 ? 
TI1B TI2 Na2 55.4(6) 2_666 2_666 ? 
Na2 TI2 Na2 54.33(5) . 2_666 ? 
Na2 TI2 Na2 54.47(5) 1_455 2_666 ? 
O9 TI2 Na2 88.36(8) . 2_676 ? 
O8 TI2 Na2 136.22(9) 2_666 2_676 ? 
O9 TI2 Na2 41.43(8) 2_676 2_676 ? 
O6 TI2 Na2 137.93(8) . 2_676 ? 
O3 TI2 Na2 50.00(8) 2_576 2_676 ? 
O3 TI2 Na2 81.33(7) . 2_676 ? 
TI2 TI2 Na2 58.35(3) 2_676 2_676 ? 
TI1B TI2 Na2 123.7(6) 2_666 2_676 ? 
Na2 TI2 Na2 129.05(3) . 2_676 ? 
Na2 TI2 Na2 122.37(3) 1_455 2_676 ? 
Na2 TI2 Na2 176.24(6) 2_666 2_676 ? 
O1 Si1 O2 113.1(2) 1_655 . ? 
O1 Si1 O4 104.75(18) 1_655 1_545 ? 
O2 Si1 O4 105.09(18) . 1_545 ? 
O1 Si1 O3 114.30(15) 1_655 2_666 ? 
O2 Si1 O3 110.51(15) . 2_666 ? 
O4 Si1 O3 108.44(14) 1_545 2_666 ? 
O1 Si1 Na1 146.15(13) 1_655 1_545 ? 
O2 Si1 Na1 52.76(15) . 1_545 ? 
O4 Si1 Na1 59.66(12) 1_545 1_545 ? 
O3 Si1 Na1 99.45(10) 2_666 1_545 ? 
O1 Si1 Na1 53.10(15) 1_655 1_645 ? 
O2 Si1 Na1 142.72(13) . 1_645 ? 
O4 Si1 Na1 57.07(12) 1_545 1_645 ? 
O3 Si1 Na1 106.41(10) 2_666 1_645 ? 
Na1 Si1 Na1 116.24(6) 1_545 1_645 ? 
O5 Si2 O7 115.9(2) . 1_655 ? 
O5 Si2 O4 106.00(19) . . ? 
O7 Si2 O4 105.88(19) 1_655 . ? 
O5 Si2 O6 111.17(17) . 1_655 ? 
O7 Si2 O6 109.63(16) 1_655 1_655 ? 
O4 Si2 O6 107.71(15) . 1_655 ? 
O5 Si2 Na1 148.77(14) . 1_655 ? 
O7 Si2 Na1 54.17(15) 1_655 1_655 ? 
O4 Si2 Na1 58.12(12) . 1_655 ? 
O6 Si2 Na1 99.70(11) 1_655 1_655 ? 
O5 Si2 Na2 69.29(13) . . ? 
O7 Si2 Na2 137.98(14) 1_655 . ? 
O4 Si2 Na2 112.50(12) . . ? 
O6 Si2 Na2 42.66(10) 1_655 . ? 
Na1 Si2 Na2 139.92(6) 1_655 . ? 
O5 Si2 Na1 54.15(15) . . ? 
O7 Si2 Na1 144.97(14) 1_655 . ? 
O4 Si2 Na1 56.39(12) . . ? 
O6 Si2 Na1 104.84(11) 1_655 . ? 
Na1 Si2 Na1 114.19(6) 1_655 . ? 
Na2 Si2 Na1 74.22(5) . . ? 
O5 Si2 Na2 100.05(14) . 2_766 ? 
O7 Si2 Na2 80.14(13) 1_655 2_766 ? 
O4 Si2 Na2 146.68(12) . 2_766 ? 
O6 Si2 Na2 42.03(10) 1_655 2_766 ? 
Na1 Si2 Na2 106.17(5) 1_655 2_766 ? 
Na2 Si2 Na2 58.42(5) . 2_766 ? 
Na1 Si2 Na2 132.28(5) . 2_766 ? 
O11 Na1 O9 171.95(13) . . ? 
O11 Na1 O2 102.68(13) . 1_565 ? 
O9 Na1 O2 85.27(11) . 1_565 ? 
O11 Na1 O7 85.50(13) . . ? 
O9 Na1 O7 86.50(11) . . ? 
O2 Na1 O7 171.37(13) 1_565 . ? 
O11 Na1 O1 105.24(13) . 1_565 ? 
O9 Na1 O1 79.20(10) . 1_565 ? 
O2 Na1 O1 64.63(10) 1_565 1_565 ? 
O7 Na1 O1 116.22(11) . 1_565 ? 
O11 Na1 O5 87.49(12) . . ? 
O9 Na1 O5 87.94(11) . . ? 
O2 Na1 O5 115.09(11) 1_565 . ? 
O7 Na1 O5 61.97(10) . . ? 
O1 Na1 O5 167.13(13) 1_565 . ? 
O11 Na1 O4 94.31(12) . 1_455 ? 
O9 Na1 O4 82.27(10) . 1_455 ? 
O2 Na1 O4 122.76(10) 1_565 1_455 ? 
O7 Na1 O4 58.41(9) . 1_455 ? 
O1 Na1 O4 58.19(9) 1_565 1_455 ? 
O5 Na1 O4 119.96(10) . 1_455 ? 
O11 Na1 O4 93.33(12) . . ? 
O9 Na1 O4 89.72(10) . . ? 
O2 Na1 O4 58.53(9) 1_565 . ? 
O7 Na1 O4 118.90(10) . . ? 
O1 Na1 O4 122.74(10) 1_565 . ? 
O5 Na1 O4 56.96(9) . . ? 
O4 Na1 O4 171.62(14) 1_455 . ? 
O11 Na1 Si1 109.13(10) . 1_565 ? 
O9 Na1 Si1 77.09(7) . 1_565 ? 
O2 Na1 Si1 30.28(7) 1_565 1_565 ? 
O7 Na1 Si1 144.13(10) . 1_565 ? 
O1 Na1 Si1 91.98(8) 1_565 1_565 ? 
O5 Na1 Si1 85.49(8) . 1_565 ? 
O4 Na1 Si1 146.57(8) 1_455 1_565 ? 
O4 Na1 Si1 31.30(6) . 1_565 ? 
O11 Na1 Si2 98.98(10) . 1_455 ? 
O9 Na1 Si2 74.35(7) . 1_455 ? 
O2 Na1 Si2 147.61(9) 1_565 1_455 ? 
O7 Na1 Si2 30.12(7) . 1_455 ? 
O1 Na1 Si2 86.65(8) 1_565 1_455 ? 
O5 Na1 Si2 89.49(8) . 1_455 ? 
O4 Na1 Si2 30.92(6) 1_455 1_455 ? 
O4 Na1 Si2 143.73(8) . 1_455 ? 
Si1 Na1 Si2 151.15(7) 1_565 1_455 ? 
O11 Na1 Si1 109.68(10) . 1_465 ? 
O9 Na1 Si1 70.78(7) . 1_465 ? 
O2 Na1 Si1 92.71(8) 1_565 1_465 ? 
O7 Na1 Si1 87.00(8) . 1_465 ? 
O1 Na1 Si1 29.66(7) 1_565 1_465 ? 
O5 Na1 Si1 143.70(9) . 1_465 ? 
O4 Na1 Si1 30.80(6) 1_455 1_465 ? 
O4 Na1 Si1 147.09(8) . 1_465 ? 
Si1 Na1 Si1 116.24(6) 1_565 1_465 ? 
Si2 Na1 Si1 57.11(4) 1_455 1_465 ? 
O11 Na1 Si2 97.94(10) . . ? 
O9 Na1 Si2 81.09(7) . . ? 
O2 Na1 Si2 86.41(8) 1_565 . ? 
O7 Na1 Si2 89.77(8) . . ? 
O1 Na1 Si2 145.99(9) 1_565 . ? 
O5 Na1 Si2 28.96(7) . . ? 
O4 Na1 Si2 144.82(9) 1_455 . ? 
O4 Na1 Si2 29.82(6) . . ? 
Si1 Na1 Si2 56.56(4) 1_565 . ? 
Si2 Na1 Si2 114.19(6) 1_455 . ? 
Si1 Na1 Si2 151.82(6) 1_465 . ? 
O6 Na2 O8 152.94(13) 1_655 2_666 ? 
O6 Na2 O6 93.94(11) 1_655 2_666 ? 
O8 Na2 O6 99.87(11) 2_666 2_666 ? 
O6 Na2 O9 93.08(11) 1_655 . ? 
O8 Na2 O9 72.57(10) 2_666 . ? 
O6 Na2 O9 172.43(12) 2_666 . ? 
O6 Na2 O8 105.15(12) 1_655 . ? 
O8 Na2 O8 101.76(10) 2_666 . ? 
O6 Na2 O8 65.31(10) 2_666 . ? 
O9 Na2 O8 115.41(11) . . ? 
O6 Na2 O3 71.75(10) 1_655 1_655 ? 
O8 Na2 O3 81.60(10) 2_666 1_655 ? 
O6 Na2 O3 110.65(11) 2_666 1_655 ? 
O9 Na2 O3 69.00(9) . 1_655 ? 
O8 Na2 O3 175.02(10) . 1_655 ? 
O6 Na2 O5 58.69(10) 1_655 . ? 
O8 Na2 O5 137.41(12) 2_666 . ? 
O6 Na2 O5 104.40(12) 2_666 . ? 
O9 Na2 O5 81.72(11) . . ? 
O8 Na2 O5 59.66(9) . . ? 
O3 Na2 O5 120.16(10) 1_655 . ? 
O6 Na2 TI1B 93.5(6) 1_655 . ? 
O8 Na2 TI1B 110.9(5) 2_666 . ? 
O6 Na2 TI1B 84.3(7) 2_666 . ? 
O9 Na2 TI1B 98.2(6) . . ? 
O8 Na2 TI1B 22.1(7) . . ? 
O3 Na2 TI1B 159.2(7) 1_655 . ? 
O5 Na2 TI1B 39.7(7) . . ? 
O6 Na2 Na2 153.80(14) 1_655 2_666 ? 
O8 Na2 Na2 52.99(8) 2_666 2_666 ? 
O6 Na2 Na2 77.94(9) 2_666 2_666 ? 
O9 Na2 Na2 96.88(10) . 2_666 ? 
O8 Na2 Na2 48.77(8) . 2_666 ? 
O3 Na2 Na2 134.45(11) 1_655 2_666 ? 
O5 Na2 Na2 98.84(11) . 2_666 ? 
TI1B Na2 Na2 61.2(6) . 2_666 ? 
O6 Na2 TI1B 145.8(6) 1_655 2_666 ? 
O8 Na2 TI1B 19.4(6) 2_666 2_666 ? 
O6 Na2 TI1B 83.8(6) 2_666 2_666 ? 
O9 Na2 TI1B 88.8(6) . 2_666 ? 
O8 Na2 TI1B 104.8(5) . 2_666 ? 
O3 Na2 TI1B 77.2(5) 1_655 2_666 ? 
O5 Na2 TI1B 154.7(6) . 2_666 ? 
TI1B Na2 TI1B 120.1(8) . 2_666 ? 
Na2 Na2 TI1B 58.9(5) 2_666 2_666 ? 
O6 Na2 Si2 29.26(8) 1_655 . ? 
O8 Na2 Si2 156.08(10) 2_666 . ? 
O6 Na2 Si2 103.61(9) 2_666 . ? 
O9 Na2 Si2 83.92(8) . . ? 
O8 Na2 Si2 84.14(8) . . ? 
O3 Na2 Si2 94.26(7) 1_655 . ? 
O5 Na2 Si2 29.75(6) . . ? 
TI1B Na2 Si2 67.5(6) . . ? 
Na2 Na2 Si2 128.24(11) 2_666 . ? 
TI1B Na2 Si2 170.4(4) 2_666 . ? 
O6 Na2 TI2 128.11(9) 1_655 . ? 
O8 Na2 TI2 37.24(7) 2_666 . ? 
O6 Na2 TI2 136.33(9) 2_666 . ? 
O9 Na2 TI2 36.18(6) . . ? 
O8 Na2 TI2 107.35(8) . . ? 
O3 Na2 TI2 77.56(7) 1_655 . ? 
O5 Na2 TI2 107.46(10) . . ? 
TI1B Na2 TI2 102.0(4) . . ? 
Na2 Na2 TI2 68.38(6) 2_666 . ? 
TI1B Na2 TI2 55.4(6) 2_666 . ? 
Si2 Na2 TI2 118.84(6) . . ? 
Si1 O1 TI1A 154.3(5) 1_455 . ? 
Si1 O1 TI1 144.4(2) 1_455 . ? 
TI1A O1 TI1 12.7(5) . . ? 
Si1 O1 TI1B 129.6(11) 1_455 . ? 
TI1A O1 TI1B 29.4(11) . . ? 
TI1 O1 TI1B 16.7(12) . . ? 
Si1 O1 Na1 97.24(17) 1_455 1_545 ? 
TI1A O1 Na1 101.5(3) . 1_545 ? 
TI1 O1 Na1 101.16(16) . 1_545 ? 
TI1B O1 Na1 100.0(6) . 1_545 ? 
Si1 O2 TI1A 148.1(5) . . ? 
Si1 O2 TI1 137.5(2) . . ? 
TI1A O2 TI1 12.7(5) . . ? 
Si1 O2 TI1B 122.7(11) . . ? 
TI1A O2 TI1B 29.2(11) . . ? 
TI1 O2 TI1B 16.5(12) . . ? 
Si1 O2 Na1 96.96(17) . 1_545 ? 
TI1A O2 Na1 103.3(3) . 1_545 ? 
TI1 O2 Na1 102.79(16) . 1_545 ? 
TI1B O2 Na1 101.0(7) . 1_545 ? 
Si1 O3 TI2 121.22(14) 2_666 2_576 ? 
Si1 O3 TI2 124.43(14) 2_666 . ? 
TI2 O3 TI2 103.93(11) 2_576 . ? 
Si1 O3 Na2 116.20(13) 2_666 1_455 ? 
TI2 O3 Na2 93.19(10) 2_576 1_455 ? 
TI2 O3 Na2 89.53(9) . 1_455 ? 
Si2 O4 Si1 137.35(19) . 1_565 ? 
Si2 O4 Na1 90.96(13) . 1_655 ? 
Si1 O4 Na1 92.13(13) 1_565 1_655 ? 
Si2 O4 Na1 93.80(14) . . ? 
Si1 O4 Na1 89.04(13) 1_565 . ? 
Na1 O4 Na1 171.62(14) 1_655 . ? 
Si2 O5 TI1 157.1(3) . . ? 
Si2 O5 TI1A 163.8(4) . . ? 
TI1 O5 TI1A 12.6(5) . . ? 
Si2 O5 TI1B 142.5(12) . . ? 
TI1 O5 TI1B 17.5(12) . . ? 
TI1A O5 TI1B 30.1(12) . . ? 
Si2 O5 Na1 96.90(17) . . ? 
TI1 O5 Na1 102.53(16) . . ? 
TI1A O5 Na1 99.3(3) . . ? 
TI1B O5 Na1 106.0(7) . . ? 
Si2 O5 Na2 80.96(14) . . ? 
TI1 O5 Na2 88.19(13) . . ? 
TI1A O5 Na2 100.1(5) . . ? 
TI1B O5 Na2 71.6(12) . . ? 
Na1 O5 Na2 86.28(12) . . ? 
Si2 O6 TI2 129.26(16) 1_455 . ? 
Si2 O6 Na2 108.08(15) 1_455 1_455 ? 
TI2 O6 Na2 108.32(13) . 1_455 ? 
Si2 O6 Na2 111.25(14) 1_455 2_666 ? 
TI2 O6 Na2 105.36(12) . 2_666 ? 
Na2 O6 Na2 86.06(11) 1_455 2_666 ? 
Si2 O7 TI1A 159.1(5) 1_455 . ? 
Si2 O7 TI1 150.2(3) 1_455 . ? 
TI1A O7 TI1 12.8(5) . . ? 
Si2 O7 TI1B 135.4(12) 1_455 . ? 
TI1A O7 TI1B 29.9(11) . . ? 
TI1 O7 TI1B 17.1(12) . . ? 
Si2 O7 Na1 95.71(16) 1_455 . ? 
TI1A O7 Na1 103.7(4) . . ? 
TI1 O7 Na1 106.00(16) . . ? 
TI1B O7 Na1 107.9(6) . . ? 
TI1B O8 TI1 2.9(11) . . ? 
TI1B O8 TI2 138.6(11) . 2_666 ? 
TI1 O8 TI2 136.01(16) . 2_666 ? 
TI1B O8 TI1A 3.9(12) . . ? 
TI1 O8 TI1A 1.1(3) . . ? 
TI2 O8 TI1A 135.1(3) 2_666 . ? 
TI1B O8 Na2 119.0(11) . 2_666 ? 
TI1 O8 Na2 120.22(13) . 2_666 ? 
TI2 O8 Na2 95.14(11) 2_666 2_666 ? 
TI1A O8 Na2 120.6(3) . 2_666 ? 
TI1B O8 Na2 105.3(12) . . ? 
TI1 O8 Na2 107.94(13) . . ? 
TI2 O8 Na2 104.01(12) 2_666 . ? 
TI1A O8 Na2 109.0(3) . . ? 
Na2 O8 Na2 78.24(10) 2_666 . ? 
TI2 O9 TI2 98.09(12) . 2_676 ? 
TI2 O9 Na2 94.12(11) . . ? 
TI2 O9 Na2 106.35(12) 2_676 . ? 
TI2 O9 Na1 126.96(13) . . ? 
TI2 O9 Na1 122.90(12) 2_676 . ? 
Na2 O9 Na1 103.50(11) . . ? 
TI1A O10 TI1 0.6(3) . . ? 
TI1A O10 O11 100.1(3) . 2_565 ? 
TI1 O10 O11 100.62(15) . 2_565 ? 
TI1A O10 O11 101.6(3) . 2_665 ? 
TI1 O10 O11 101.25(15) . 2_665 ? 
O11 O10 O11 150.8(2) 2_565 2_665 ? 
TI1A O10 O11 105.3(3) . . ? 
TI1 O10 O11 104.80(15) . . ? 
O11 O10 O11 96.09(14) 2_565 . ? 
O11 O10 O11 96.79(15) 2_665 . ? 
TI1A O10 TI1B 1.2(6) . . ? 
TI1 O10 TI1B 0.5(5) . . ? 
O11 O10 TI1B 101.0(5) 2_565 . ? 
O11 O10 TI1B 101.1(4) 2_665 . ? 
O11 O10 TI1B 104.4(5) . . ? 
TI1A O10 Na1 68.1(3) . . ? 
TI1 O10 Na1 67.55(9) . . ? 
O11 O10 Na1 102.52(13) 2_565 . ? 
O11 O10 Na1 103.60(13) 2_665 . ? 
O11 O10 Na1 37.25(9) . . ? 
TI1B O10 Na1 67.1(5) . . ? 
TI1A O10 H1 140(3) . . ? 
TI1 O10 H1 140(3) . . ? 
O11 O10 H1 99(4) 2_565 . ? 
O11 O10 H1 52(4) 2_665 . ? 
O11 O10 H1 107(4) . . ? 
TI1B O10 H1 140(3) . . ? 
Na1 O10 H1 139(4) . . ? 
TI1A O10 H2 107(3) . . ? 
TI1 O10 H2 107(3) . . ? 
O11 O10 H2 52(2) 2_565 . ? 
O11 O10 H2 137(2) 2_665 . ? 
O11 O10 H2 45(2) . . ? 
TI1B O10 H2 107(3) . . ? 
Na1 O10 H2 60(3) . . ? 
H1 O10 H2 112.4(18) . . ? 
Na1 O11 O10 103.17(14) . 2_565 ? 
Na1 O11 O10 104.08(15) . 2_665 ? 
O10 O11 O10 150.8(2) 2_565 2_665 ? 
Na1 O11 O10 95.52(14) . . ? 
O10 O11 O10 83.91(14) 2_565 . ? 
O10 O11 O10 83.21(15) 2_665 . ? 
Na1 O11 H3 119(3) . . ? 
O10 O11 H3 80(4) 2_565 . ? 
O10 O11 H3 77(3) 2_665 . ? 
O10 O11 H3 23(3) . . ? 
Na1 O11 H4 121(3) . . ? 
O10 O11 H4 112(4) 2_565 . ? 
O10 O11 H4 62(4) 2_665 . ? 
O10 O11 H4 133(3) . . ? 
H3 O11 H4 113.5(18) . . ? 
TI1B TI1A O10 176.8(18) . . ? 
TI1B TI1A O7 84.5(15) . . ? 
O10 TI1A O7 94.9(6) . . ? 
TI1B TI1A O2 87.0(15) . . ? 
O10 TI1A O2 93.6(6) . . ? 
O7 TI1A O2 171.5(11) . . ? 
TI1B TI1A O1 85.9(16) . . ? 
O10 TI1A O1 97.3(7) . . ? 
O7 TI1A O1 89.6(4) . . ? 
O2 TI1A O1 90.4(5) . . ? 
TI1B TI1A O5 79.6(16) . . ? 
O10 TI1A O5 97.2(6) . . ? 
O7 TI1A O5 88.2(5) . . ? 
O2 TI1A O5 89.6(4) . . ? 
O1 TI1A O5 165.4(10) . . ? 
TI1B TI1A O8 4.5(14) . . ? 
O10 TI1A O8 177.3(5) . . ? 
O7 TI1A O8 87.8(6) . . ? 
O2 TI1A O8 83.7(6) . . ? 
O1 TI1A O8 82.9(6) . . ? 
O5 TI1A O8 82.6(6) . . ? 
TI1B TI1A Na1 87.1(16) . 1_545 ? 
O10 TI1A Na1 95.6(5) . 1_545 ? 
O7 TI1A Na1 135.4(5) . 1_545 ? 
O2 TI1A Na1 44.5(3) . 1_545 ? 
O1 TI1A Na1 46.0(3) . 1_545 ? 
O5 TI1A Na1 133.0(4) . 1_545 ? 
O8 TI1A Na1 82.6(4) . 1_545 ? 
TI1B TI1A Na1 94.5(16) . . ? 
O10 TI1A Na1 82.8(4) . . ? 
O7 TI1A Na1 44.8(3) . . ? 
O2 TI1A Na1 135.7(4) . . ? 
O1 TI1A Na1 133.8(4) . . ? 
O5 TI1A Na1 47.7(3) . . ? 
O8 TI1A Na1 99.0(4) . . ? 
Na1 TI1A Na1 178.4(6) 1_545 . ? 
TI1 TI1B TI1A 0.2(9) . . ? 
TI1 TI1B O8 172(3) . . ? 
TI1A TI1B O8 172(3) . . ? 
TI1 TI1B O5 70(2) . . ? 
TI1A TI1B O5 70.3(19) . . ? 
O8 TI1B O5 115.2(19) . . ? 
TI1 TI1B O7 66(2) . . ? 
TI1A TI1B O7 65.6(18) . . ? 
O8 TI1B O7 120.5(19) . . ? 
O5 TI1B O7 81.3(12) . . ? 
TI1 TI1B O1 65(2) . . ? 
TI1A TI1B O1 64.7(16) . . ? 
O8 TI1B O1 109.6(17) . . ? 
O5 TI1B O1 135(2) . . ? 
O7 TI1B O1 79.9(11) . . ? 
TI1 TI1B O2 64(2) . . ? 
TI1A TI1B O2 63.8(16) . . ? 
O8 TI1B O2 109.9(16) . . ? 
O5 TI1B O2 81.6(11) . . ? 
O7 TI1B O2 129(2) . . ? 
O1 TI1B O2 79.7(11) . . ? 
TI1 TI1B O10 1.9(17) . . ? 
TI1A TI1B O10 2.1(11) . . ? 
O8 TI1B O10 173.1(16) . . ? 
O5 TI1B O10 68.3(13) . . ? 
O7 TI1B O10 65.3(12) . . ? 
O1 TI1B O10 66.8(12) . . ? 
O2 TI1B O10 64.2(12) . . ? 
TI1 TI1B TI2 146(3) . 2_666 ? 
TI1A TI1B TI2 146.4(19) . 2_666 ? 
O8 TI1B TI2 25.9(8) . 2_666 ? 
O5 TI1B TI2 118.1(13) . 2_666 ? 
O7 TI1B TI2 144.6(17) . 2_666 ? 
O1 TI1B TI2 100.3(11) . 2_666 ? 
O2 TI1B TI2 84.6(9) . 2_666 ? 
O10 TI1B TI2 147.5(10) . 2_666 ? 
TI1 TI1B Na2 135(3) . . ? 
TI1A TI1B Na2 135(2) . . ? 
O8 TI1B Na2 52.7(12) . . ? 
O5 TI1B Na2 68.8(8) . . ? 
O7 TI1B Na2 90.5(9) . . ? 
O1 TI1B Na2 151.1(15) . . ? 
O2 TI1B Na2 125.8(11) . . ? 
O10 TI1B Na2 133.2(10) . . ? 
TI2 TI1B Na2 72.2(10) 2_666 . ? 
TI1 TI1B Na2 142(2) . 2_666 ? 
TI1A TI1B Na2 141.3(18) . 2_666 ? 
O8 TI1B Na2 41.6(10) . 2_666 ? 
O5 TI1B Na2 125.1(13) . 2_666 ? 
O7 TI1B Na2 81.1(9) . 2_666 ? 
O1 TI1B Na2 91.5(9) . 2_666 ? 
O2 TI1B Na2 144.9(15) . 2_666 ? 
O10 TI1B Na2 142.1(9) . 2_666 ? 
TI2 TI1B Na2 63.5(9) 2_666 2_666 ? 
Na2 TI1B Na2 59.9(8) . 2_666 ? 
TI1 TI1B Na1 76(2) . 1_545 ? 
TI1A TI1B Na1 76.1(16) . 1_545 ? 
O8 TI1B Na1 95.5(13) . 1_545 ? 
O5 TI1B Na1 124.3(13) . 1_545 ? 
O7 TI1B Na1 122.6(14) . 1_545 ? 
O1 TI1B Na1 44.7(5) . 1_545 ? 
O2 TI1B Na1 43.4(5) . 1_545 ? 
O10 TI1B Na1 77.8(8) . 1_545 ? 
TI2 TI1B Na1 72.9(5) 2_666 1_545 ? 
Na2 TI1B Na1 144.4(13) . 1_545 ? 
Na2 TI1B Na1 109.0(8) 2_666 1_545 ? 
  
loop_ 
 _geom_hbond_atom_site_label_D 
 _geom_hbond_atom_site_label_H 
 _geom_hbond_atom_site_label_A 
 _geom_hbond_distance_DH 
 _geom_hbond_distance_HA 
 _geom_hbond_distance_DA 
 _geom_hbond_angle_DHA 
 _geom_hbond_site_symmetry_A 
#
#D   H   A   D - H     H...A   D...A   D - H...A  symm(A)
#
O10 H2 O11  0.910(10) 2.25(3) 2.802(5) 119(2)   . 
O10 H2 O11  0.910(10) 2.33(3) 2.782(5) 111(2)   2_565 
O10 H1 O11  0.909(10) 2.33(5) 2.785(5) 110(4)   2_665 
O10 H1 O4   0.909(10) 2.36(3) 3.150(5) 145(4)   2_665 
O11 H3 O10  0.907(11) 2.00(3) 2.802(5) 147(4)   . 
O11 H4 O2   0.907(10) 2.14(2) 3.009(5) 160(4)   2_665 

#===END