# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_92-4-15r2
_database_code_depnum_ccdc_archive 'CCDC 1574110'
_audit_update_record             
;
2017-09-12 deposited with the CCDC.
2017-10-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ca2.92 H0.8 Na2 O18 Si6 Tb1.08'
_chemical_formula_weight         792.2

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'
Tb Tb -0.1723 4.1537 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.056(3)
_cell_length_b                   7.075(3)
_cell_length_c                   8.029(3)
_cell_angle_alpha                102.381(5)
_cell_angle_beta                 95.387(6)
_cell_angle_gamma                90.552(6)
_cell_volume                     389.6(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1416
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      25.34

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             380
_exptl_absorpt_coefficient_mu    6.478
_exptl_absorpt_correction_type   multi-scans
_exptl_absorpt_correction_T_min  0.542
_exptl_absorpt_correction_T_max  0.723
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Apex II Quazar CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2059
_diffrn_reflns_av_R_equivalents  0.0109
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.61
_diffrn_reflns_theta_max         25.34
_reflns_number_total             1416
_reflns_number_gt                1399
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0000P)²+19.9119P] where P=(Fo²+2Fc²)/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_extinction_coef       ?
_refine_ls_number_reflns         1416
_refine_ls_number_parameters     141
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0502
_refine_ls_wR_factor_ref         0.1188
_refine_ls_wR_factor_gt          0.1186
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.14025(19) 0.5793(2) 0.34642(17) 0.0097(3) Uani 0.875 1 d P . .
Tb1 Tb 0.14025(19) 0.5793(2) 0.34642(17) 0.0097(3) Uani 0.125 1 d P . .
Ca2 Ca 0.14971(11) 0.09669(12) 0.35501(10) 0.0086(2) Uani 0.585 1 d P . .
Tb2 Tb 0.14971(11) 0.09669(12) 0.35501(10) 0.0086(2) Uani 0.415 1 d P . .
Na1 Na 0.3399(7) 0.7641(7) 0.0599(6) 0.0277(10) Uani 1 1 d . . .
H1 H 0.5253 0.6903 0.4030 0.033 Uiso 0.4 1 d PRD . .
O1 O 0.4533(11) 0.6391(12) 0.3150(11) 0.0234(17) Uani 1 1 d D . .
O2 O 0.0495(9) 0.8004(11) 0.1679(9) 0.0158(15) Uani 1 1 d . . .
O3 O 0.1380(11) 0.2803(10) 0.1485(9) 0.0183(16) Uani 1 1 d . . .
O4 O 0.1841(10) 0.3941(11) 0.5623(9) 0.0195(16) Uani 1 1 d . . .
O5 O 0.1760(11) -0.1121(12) 0.5664(9) 0.0239(17) Uani 1 1 d . . .
O6 O 0.2802(10) 0.0387(10) 0.8981(9) 0.0170(15) Uani 1 1 d . . .
O7 O 0.5420(10) -0.0161(11) 0.6808(10) 0.0191(16) Uani 1 1 d . . .
O8 O 0.3802(10) -0.3082(10) 0.7695(9) 0.0176(15) Uani 1 1 d . . .
O9 O 0.2783(11) -0.5921(10) 0.8952(9) 0.0188(16) Uani 1 1 d . . .
Si1 Si 0.3415(4) -0.0983(4) 0.7197(3) 0.0103(5) Uani 1 1 d . . .
Si2 Si 0.3415(4) -0.5400(4) 0.7176(4) 0.0128(6) Uani 1 1 d . . .
Si3 Si -0.1509(4) 0.7670(4) 0.0531(3) 0.0110(6) 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
Ca1 O1 2.292(8) . ?
Ca1 O3 2.357(7) . ?
Ca1 O4 2.387(7) . ?
Ca1 O2 2.391(7) . ?
Ca1 O4 2.464(8) 2_566 ?
Ca1 O5 2.490(8) 1_565 ?
Ca1 Na1 3.294(5) . ?
Ca1 Si2 3.389(3) 2_556 ?
Ca1 Ca2 3.431(2) . ?
Ca1 Si2 3.452(3) 1_565 ?
Ca1 Si3 3.466(3) . ?
Ca2 O7 2.283(7) 2_656 ?
Ca2 O3 2.311(7) . ?
Ca2 O2 2.361(7) 1_545 ?
Ca2 O4 2.381(8) . ?
Ca2 O5 2.437(8) 2_556 ?
Ca2 O5 2.473(8) . ?
Ca2 Na1 3.349(5) 1_545 ?
Ca2 Si1 3.462(3) 2_556 ?
Ca2 Si3 3.512(3) 1_545 ?
Ca2 Si2 3.591(3) 1_565 ?
Na1 O2 2.295(8) . ?
Na1 O8 2.323(9) 1_564 ?
Na1 O1 2.470(10) . ?
Na1 O7 2.502(9) 2_666 ?
Na1 O6 2.576(9) 1_564 ?
Na1 O9 2.594(9) 1_564 ?
Na1 O6 2.967(9) 2_666 ?
Na1 O9 2.990(9) 2_656 ?
Na1 Si1 3.091(5) 1_564 ?
Na1 Si2 3.107(6) 1_564 ?
O1 Si2 1.634(8) 2_656 ?
O2 Si3 1.600(7) . ?
O2 Tb2 2.361(7) 1_565 ?
O2 Ca2 2.361(7) 1_565 ?
O3 Si3 1.593(7) 2_565 ?
O4 Si2 1.576(8) 1_565 ?
O4 Ca1 2.464(8) 2_566 ?
O4 Tb1 2.464(8) 2_566 ?
O5 Si1 1.602(8) . ?
O5 Tb2 2.437(8) 2_556 ?
O5 Ca2 2.437(8) 2_556 ?
O5 Ca1 2.490(8) 1_545 ?
O5 Tb1 2.490(8) 1_545 ?
O6 Si1 1.645(7) . ?
O6 Si3 1.654(7) 2_566 ?
O6 Na1 2.576(9) 1_546 ?
O6 Na1 2.967(9) 2_666 ?
O7 Si1 1.606(7) . ?
O7 Tb2 2.283(7) 2_656 ?
O7 Ca2 2.283(7) 2_656 ?
O7 Na1 2.502(9) 2_666 ?
O8 Si2 1.617(8) . ?
O8 Si1 1.637(7) . ?
O8 Na1 2.323(9) 1_546 ?
O9 Si2 1.646(7) . ?
O9 Si3 1.667(7) 2_556 ?
O9 Na1 2.594(9) 1_546 ?
O9 Na1 2.990(9) 2_656 ?
Si1 Na1 3.091(5) 1_546 ?
Si1 Na1 3.336(6) 2_666 ?
Si1 Ca2 3.462(3) 2_556 ?
Si1 Ca1 3.523(3) 1_545 ?
Si2 O4 1.576(8) 1_545 ?
Si2 O1 1.634(8) 2_656 ?
Si2 Na1 3.107(6) 1_546 ?
Si2 Na1 3.360(6) 2_656 ?
Si2 Ca1 3.389(3) 2_556 ?
Si2 Tb1 3.389(3) 2_556 ?
Si2 Ca1 3.452(3) 1_545 ?
Si2 Ca2 3.591(3) 1_545 ?
Si3 O3 1.593(7) 2_565 ?
Si3 O6 1.654(7) 2_566 ?
Si3 O9 1.667(7) 2_556 ?
Si3 Ca2 3.512(3) 1_565 ?
Si3 Ca1 3.602(3) 2_565 ?
Si3 Ca2 3.610(3) 2_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
O1 Ca1 O3 91.3(3) . . ?
O1 Ca1 O4 99.1(3) . . ?
O3 Ca1 O4 85.9(3) . . ?
O1 Ca1 O2 89.2(3) . . ?
O3 Ca1 O2 102.8(2) . . ?
O4 Ca1 O2 167.9(3) . . ?
O1 Ca1 O4 163.5(3) . 2_566 ?
O3 Ca1 O4 105.1(3) . 2_566 ?
O4 Ca1 O4 82.4(3) . 2_566 ?
O2 Ca1 O4 87.1(2) . 2_566 ?
O1 Ca1 O5 84.1(3) . 1_565 ?
O3 Ca1 O5 174.2(3) . 1_565 ?
O4 Ca1 O5 91.3(3) . 1_565 ?
O2 Ca1 O5 80.8(3) . 1_565 ?
O4 Ca1 O5 79.5(3) 2_566 1_565 ?
O1 Ca1 Na1 48.5(2) . . ?
O3 Ca1 Na1 86.3(2) . . ?
O4 Ca1 Na1 146.4(2) . . ?
O2 Ca1 Na1 44.16(18) . . ?
O4 Ca1 Na1 131.14(19) 2_566 . ?
O5 Ca1 Na1 93.4(2) 1_565 . ?
O1 Ca1 Si2 162.7(2) . 2_556 ?
O3 Ca1 Si2 86.0(2) . 2_556 ?
O4 Ca1 Si2 97.76(19) . 2_556 ?
O2 Ca1 Si2 74.79(17) . 2_556 ?
O4 Ca1 Si2 25.52(18) 2_566 2_556 ?
O5 Ca1 Si2 99.39(19) 1_565 2_556 ?
Na1 Ca1 Si2 114.24(10) . 2_556 ?
O1 Ca1 Ca2 100.6(2) . . ?
O3 Ca1 Ca2 42.18(17) . . ?
O4 Ca1 Ca2 43.92(19) . . ?
O2 Ca1 Ca2 143.12(18) . . ?
O4 Ca1 Ca2 91.87(18) 2_566 . ?
O5 Ca1 Ca2 135.18(19) 1_565 . ?
Na1 Ca1 Ca2 123.16(10) . . ?
Si2 Ca1 Ca2 88.87(6) 2_556 . ?
O1 Ca1 Si2 81.7(2) . 1_565 ?
O3 Ca1 Si2 101.80(19) . 1_565 ?
O4 Ca1 Si2 23.37(18) . 1_565 ?
O2 Ca1 Si2 153.93(18) . 1_565 ?
O4 Ca1 Si2 94.66(18) 2_566 1_565 ?
O5 Ca1 Si2 74.00(19) 1_565 1_565 ?
Na1 Ca1 Si2 129.97(10) . 1_565 ?
Si2 Ca1 Si2 115.53(6) 2_556 1_565 ?
Ca2 Ca1 Si2 62.90(5) . 1_565 ?
O1 Ca1 Si3 109.7(2) . . ?
O3 Ca1 Si3 90.02(19) . . ?
O4 Ca1 Si3 151.04(19) . . ?
O2 Ca1 Si3 23.76(17) . . ?
O4 Ca1 Si3 71.00(18) 2_566 . ?
O5 Ca1 Si3 94.93(19) 1_565 . ?
Na1 Ca1 Si3 61.49(10) . . ?
Si2 Ca1 Si3 53.32(7) 2_556 . ?
Ca2 Ca1 Si3 123.81(6) . . ?
Si2 Ca1 Si3 163.56(8) 1_565 . ?
O7 Ca2 O3 92.8(3) 2_656 . ?
O7 Ca2 O2 88.9(3) 2_656 1_545 ?
O3 Ca2 O2 96.5(3) . 1_545 ?
O7 Ca2 O4 102.7(3) 2_656 . ?
O3 Ca2 O4 87.0(2) . . ?
O2 Ca2 O4 167.7(2) 1_545 . ?
O7 Ca2 O5 164.7(3) 2_656 2_556 ?
O3 Ca2 O5 102.0(3) . 2_556 ?
O2 Ca2 O5 85.6(2) 1_545 2_556 ?
O4 Ca2 O5 82.2(3) . 2_556 ?
O7 Ca2 O5 84.3(3) 2_656 . ?
O3 Ca2 O5 176.6(3) . . ?
O2 Ca2 O5 81.8(3) 1_545 . ?
O4 Ca2 O5 95.3(3) . . ?
O5 Ca2 O5 80.8(3) 2_556 . ?
O7 Ca2 Na1 48.3(2) 2_656 1_545 ?
O3 Ca2 Na1 84.4(2) . 1_545 ?
O2 Ca2 Na1 43.21(18) 1_545 1_545 ?
O4 Ca2 Na1 149.0(2) . 1_545 ?
O5 Ca2 Na1 128.7(2) 2_556 1_545 ?
O5 Ca2 Na1 92.4(2) . 1_545 ?
O7 Ca2 Ca1 104.26(19) 2_656 . ?
O3 Ca2 Ca1 43.21(18) . . ?
O2 Ca2 Ca1 137.07(18) 1_545 . ?
O4 Ca2 Ca1 44.05(18) . . ?
O5 Ca2 Ca1 89.4(2) 2_556 . ?
O5 Ca2 Ca1 139.29(18) . . ?
Na1 Ca2 Ca1 123.32(9) 1_545 . ?
O7 Ca2 Si1 160.2(2) 2_656 2_556 ?
O3 Ca2 Si1 83.1(2) . 2_556 ?
O2 Ca2 Si1 72.45(17) 1_545 2_556 ?
O4 Ca2 Si1 96.42(18) . 2_556 ?
O5 Ca2 Si1 24.46(18) 2_556 2_556 ?
O5 Ca2 Si1 99.13(19) . 2_556 ?
Na1 Ca2 Si1 111.91(10) 1_545 2_556 ?
Ca1 Ca2 Si1 85.94(5) . 2_556 ?
O7 Ca2 Si3 108.6(2) 2_656 1_545 ?
O3 Ca2 Si3 85.15(19) . 1_545 ?
O2 Ca2 Si3 22.26(17) 1_545 1_545 ?
O4 Ca2 Si3 148.07(19) . 1_545 ?
O5 Ca2 Si3 69.36(18) 2_556 1_545 ?
O5 Ca2 Si3 94.13(18) . 1_545 ?
Na1 Ca2 Si3 60.49(10) 1_545 1_545 ?
Ca1 Ca2 Si3 119.19(6) . 1_545 ?
Si1 Ca2 Si3 51.91(6) 2_556 1_545 ?
O7 Ca2 Si2 86.1(2) 2_656 1_565 ?
O3 Ca2 Si2 98.86(19) . 1_565 ?
O2 Ca2 Si2 164.09(18) 1_545 1_565 ?
O4 Ca2 Si2 19.90(18) . 1_565 ?
O5 Ca2 Si2 95.27(18) 2_556 1_565 ?
O5 Ca2 Si2 82.70(19) . 1_565 ?
Na1 Ca2 Si2 134.45(10) 1_545 1_565 ?
Ca1 Ca2 Si2 58.83(5) . 1_565 ?
Si1 Ca2 Si2 113.58(7) 2_556 1_565 ?
Si3 Ca2 Si2 164.63(7) 1_545 1_565 ?
O2 Na1 O8 124.2(3) . 1_564 ?
O2 Na1 O1 87.3(3) . . ?
O8 Na1 O1 136.9(3) 1_564 . ?
O2 Na1 O7 85.3(3) . 2_666 ?
O8 Na1 O7 137.5(3) 1_564 2_666 ?
O1 Na1 O7 64.7(3) . 2_666 ?
O2 Na1 O6 92.3(3) . 1_564 ?
O8 Na1 O6 63.4(3) 1_564 1_564 ?
O1 Na1 O6 152.8(3) . 1_564 ?
O7 Na1 O6 88.1(3) 2_666 1_564 ?
O2 Na1 O9 96.1(3) . 1_564 ?
O8 Na1 O9 62.4(3) 1_564 1_564 ?
O1 Na1 O9 88.0(3) . 1_564 ?
O7 Na1 O9 152.6(3) 2_666 1_564 ?
O6 Na1 O9 119.1(3) 1_564 1_564 ?
O2 Na1 O6 140.5(3) . 2_666 ?
O8 Na1 O6 85.1(3) 1_564 2_666 ?
O1 Na1 O6 85.9(3) . 2_666 ?
O7 Na1 O6 56.8(2) 2_666 2_666 ?
O6 Na1 O6 77.2(3) 1_564 2_666 ?
O9 Na1 O6 122.5(3) 1_564 2_666 ?
O2 Na1 O9 143.2(3) . 2_656 ?
O8 Na1 O9 85.2(3) 1_564 2_656 ?
O1 Na1 O9 56.6(2) . 2_656 ?
O7 Na1 O9 85.1(3) 2_666 2_656 ?
O6 Na1 O9 122.8(3) 1_564 2_656 ?
O9 Na1 O9 77.5(3) 1_564 2_656 ?
O6 Na1 O9 52.1(2) 2_666 2_656 ?
O2 Na1 Si1 112.2(2) . 1_564 ?
O8 Na1 Si1 31.30(19) 1_564 1_564 ?
O1 Na1 Si1 160.5(3) . 1_564 ?
O7 Na1 Si1 113.9(2) 2_666 1_564 ?
O6 Na1 Si1 32.15(17) 1_564 1_564 ?
O9 Na1 Si1 91.1(2) 1_564 1_564 ?
O6 Na1 Si1 78.20(18) 2_666 1_564 ?
O9 Na1 Si1 104.2(2) 2_656 1_564 ?
O2 Na1 Si2 114.7(3) . 1_564 ?
O8 Na1 Si2 30.52(19) 1_564 1_564 ?
O1 Na1 Si2 113.6(3) . 1_564 ?
O7 Na1 Si2 160.0(3) 2_666 1_564 ?
O6 Na1 Si2 91.3(2) 1_564 1_564 ?
O9 Na1 Si2 31.98(17) 1_564 1_564 ?
O6 Na1 Si2 103.6(2) 2_666 1_564 ?
O9 Na1 Si2 78.47(19) 2_656 1_564 ?
Si1 Na1 Si2 60.46(11) 1_564 1_564 ?
O2 Na1 Ca1 46.6(2) . . ?
O8 Na1 Ca1 140.1(3) 1_564 . ?
O1 Na1 Ca1 44.05(19) . . ?
O7 Na1 Ca1 82.2(2) 2_666 . ?
O6 Na1 Ca1 138.1(2) 1_564 . ?
O9 Na1 Ca1 79.1(2) 1_564 . ?
O6 Na1 Ca1 127.1(2) 2_666 . ?
O9 Na1 Ca1 96.94(19) 2_656 . ?
Si1 Na1 Ca1 154.24(17) 1_564 . ?
Si2 Na1 Ca1 110.78(16) 1_564 . ?
Si2 O1 Ca1 144.6(5) 2_656 . ?
Si2 O1 Na1 108.2(4) 2_656 . ?
Ca1 O1 Na1 87.4(3) . . ?
Si3 O2 Na1 124.3(4) . . ?
Si3 O2 Tb2 123.8(4) . 1_565 ?
Na1 O2 Tb2 92.0(3) . 1_565 ?
Si3 O2 Ca2 123.8(4) . 1_565 ?
Na1 O2 Ca2 92.0(3) . 1_565 ?
Tb2 O2 Ca2 0.00(5) 1_565 1_565 ?
Si3 O2 Ca1 119.2(4) . . ?
Na1 O2 Ca1 89.3(3) . . ?
Tb2 O2 Ca1 100.2(3) 1_565 . ?
Ca2 O2 Ca1 100.2(3) 1_565 . ?
Si3 O3 Ca2 134.4(4) 2_565 . ?
Si3 O3 Ca1 130.6(4) 2_565 . ?
Ca2 O3 Ca1 94.6(3) . . ?
Si2 O4 Ca2 129.2(4) 1_565 . ?
Si2 O4 Ca1 119.7(4) 1_565 . ?
Ca2 O4 Ca1 92.0(3) . . ?
Si2 O4 Ca1 112.2(4) 1_565 2_566 ?
Ca2 O4 Ca1 100.3(3) . 2_566 ?
Ca1 O4 Ca1 97.6(3) . 2_566 ?
Si2 O4 Tb1 112.2(4) 1_565 2_566 ?
Ca2 O4 Tb1 100.3(3) . 2_566 ?
Ca1 O4 Tb1 97.6(3) . 2_566 ?
Ca1 O4 Tb1 0.000(18) 2_566 2_566 ?
Si1 O5 Tb2 116.5(4) . 2_556 ?
Si1 O5 Ca2 116.5(4) . 2_556 ?
Tb2 O5 Ca2 0.00(4) 2_556 2_556 ?
Si1 O5 Ca2 125.9(4) . . ?
Tb2 O5 Ca2 99.2(3) 2_556 . ?
Ca2 O5 Ca2 99.2(3) 2_556 . ?
Si1 O5 Ca1 117.2(4) . 1_545 ?
Tb2 O5 Ca1 98.1(3) 2_556 1_545 ?
Ca2 O5 Ca1 98.1(3) 2_556 1_545 ?
Ca2 O5 Ca1 94.5(3) . 1_545 ?
Si1 O5 Tb1 117.2(4) . 1_545 ?
Tb2 O5 Tb1 98.1(3) 2_556 1_545 ?
Ca2 O5 Tb1 98.1(3) 2_556 1_545 ?
Ca2 O5 Tb1 94.5(3) . 1_545 ?
Ca1 O5 Tb1 0.00(4) 1_545 1_545 ?
Si1 O6 Si3 135.4(5) . 2_566 ?
Si1 O6 Na1 91.4(3) . 1_546 ?
Si3 O6 Na1 129.2(4) 2_566 1_546 ?
Si1 O6 Na1 87.8(3) . 2_666 ?
Si3 O6 Na1 98.3(3) 2_566 2_666 ?
Na1 O6 Na1 102.8(3) 1_546 2_666 ?
Si1 O7 Tb2 143.0(4) . 2_656 ?
Si1 O7 Ca2 143.0(4) . 2_656 ?
Tb2 O7 Ca2 0.00(6) 2_656 2_656 ?
Si1 O7 Na1 106.5(4) . 2_666 ?
Tb2 O7 Na1 88.7(3) 2_656 2_666 ?
Ca2 O7 Na1 88.7(3) 2_656 2_666 ?
Si2 O8 Si1 147.1(5) . . ?
Si2 O8 Na1 102.6(4) . 1_546 ?
Si1 O8 Na1 101.2(4) . 1_546 ?
Si2 O9 Si3 136.4(5) . 2_556 ?
Si2 O9 Na1 91.4(3) . 1_546 ?
Si3 O9 Na1 128.8(4) 2_556 1_546 ?
Si2 O9 Na1 87.9(3) . 2_656 ?
Si3 O9 Na1 97.1(3) 2_556 2_656 ?
Na1 O9 Na1 102.5(3) 1_546 2_656 ?
O5 Si1 O7 113.8(4) . . ?
O5 Si1 O8 112.2(4) . . ?
O7 Si1 O8 107.2(4) . . ?
O5 Si1 O6 111.1(4) . . ?
O7 Si1 O6 108.1(4) . . ?
O8 Si1 O6 103.8(4) . . ?
O5 Si1 Na1 129.8(3) . 1_546 ?
O7 Si1 Na1 116.2(3) . 1_546 ?
O8 Si1 Na1 47.5(3) . 1_546 ?
O6 Si1 Na1 56.4(3) . 1_546 ?
O5 Si1 Na1 136.7(3) . 2_666 ?
O7 Si1 Na1 46.0(3) . 2_666 ?
O8 Si1 Na1 110.7(3) . 2_666 ?
O6 Si1 Na1 62.7(3) . 2_666 ?
Na1 Si1 Na1 84.79(14) 1_546 2_666 ?
O5 Si1 Ca2 39.0(3) . 2_556 ?
O7 Si1 Ca2 146.4(3) . 2_556 ?
O8 Si1 Ca2 103.3(3) . 2_556 ?
O6 Si1 Ca2 77.4(3) . 2_556 ?
Na1 Si1 Ca2 94.75(11) 1_546 2_556 ?
Na1 Si1 Ca2 132.10(12) 2_666 2_556 ?
O5 Si1 Ca1 39.0(3) . 1_545 ?
O7 Si1 Ca1 108.4(3) . 1_545 ?
O8 Si1 Ca1 78.4(3) . 1_545 ?
O6 Si1 Ca1 140.8(3) . 1_545 ?
Na1 Si1 Ca1 116.70(13) 1_546 1_545 ?
Na1 Si1 Ca1 153.89(11) 2_666 1_545 ?
Ca2 Si1 Ca1 64.36(5) 2_556 1_545 ?
O4 Si2 O8 113.4(4) 1_545 . ?
O4 Si2 O1 113.5(4) 1_545 2_656 ?
O8 Si2 O1 107.2(4) . 2_656 ?
O4 Si2 O9 112.1(4) 1_545 . ?
O8 Si2 O9 103.3(4) . . ?
O1 Si2 O9 106.6(4) 2_656 . ?
O4 Si2 Na1 131.7(3) 1_545 1_546 ?
O8 Si2 Na1 46.8(3) . 1_546 ?
O1 Si2 Na1 114.6(3) 2_656 1_546 ?
O9 Si2 Na1 56.6(3) . 1_546 ?
O4 Si2 Na1 135.6(3) 1_545 2_656 ?
O8 Si2 Na1 110.4(3) . 2_656 ?
O1 Si2 Na1 44.3(3) 2_656 2_656 ?
O9 Si2 Na1 62.8(3) . 2_656 ?
Na1 Si2 Na1 84.72(15) 1_546 2_656 ?
O4 Si2 Ca1 42.3(3) 1_545 2_556 ?
O8 Si2 Ca1 102.6(3) . 2_556 ?
O1 Si2 Ca1 148.4(3) 2_656 2_556 ?
O9 Si2 Ca1 76.0(3) . 2_556 ?
Na1 Si2 Ca1 93.39(11) 1_546 2_556 ?
Na1 Si2 Ca1 131.55(12) 2_656 2_556 ?
O4 Si2 Tb1 42.3(3) 1_545 2_556 ?
O8 Si2 Tb1 102.6(3) . 2_556 ?
O1 Si2 Tb1 148.4(3) 2_656 2_556 ?
O9 Si2 Tb1 76.0(3) . 2_556 ?
Na1 Si2 Tb1 93.39(11) 1_546 2_556 ?
Na1 Si2 Tb1 131.55(12) 2_656 2_556 ?
Ca1 Si2 Tb1 0.00(5) 2_556 2_556 ?
O4 Si2 Ca1 36.9(3) 1_545 1_545 ?
O8 Si2 Ca1 81.0(3) . 1_545 ?
O1 Si2 Ca1 109.9(3) 2_656 1_545 ?
O9 Si2 Ca1 140.1(3) . 1_545 ?
Na1 Si2 Ca1 118.34(12) 1_546 1_545 ?
Na1 Si2 Ca1 153.32(12) 2_656 1_545 ?
Ca1 Si2 Ca1 64.47(6) 2_556 1_545 ?
Tb1 Si2 Ca1 64.47(6) 2_556 1_545 ?
O4 Si2 Ca2 30.9(3) 1_545 1_545 ?
O8 Si2 Ca2 139.1(3) . 1_545 ?
O1 Si2 Ca2 86.0(3) 2_656 1_545 ?
O9 Si2 Ca2 109.8(3) . 1_545 ?
Na1 Si2 Ca2 157.17(13) 1_546 1_545 ?
Na1 Si2 Ca2 105.85(11) 2_656 1_545 ?
Ca1 Si2 Ca2 64.34(6) 2_556 1_545 ?
Tb1 Si2 Ca2 64.34(6) 2_556 1_545 ?
Ca1 Si2 Ca2 58.26(6) 1_545 1_545 ?
O3 Si3 O2 115.2(4) 2_565 . ?
O3 Si3 O6 108.1(4) 2_565 2_566 ?
O2 Si3 O6 109.5(4) . 2_566 ?
O3 Si3 O9 109.4(4) 2_565 2_556 ?
O2 Si3 O9 110.1(4) . 2_556 ?
O6 Si3 O9 104.0(4) 2_566 2_556 ?
O3 Si3 Na1 82.0(3) 2_565 . ?
O2 Si3 Na1 33.2(3) . . ?
O6 Si3 Na1 125.8(3) 2_566 . ?
O9 Si3 Na1 123.0(3) 2_556 . ?
O3 Si3 Ca1 125.1(3) 2_565 . ?
O2 Si3 Ca1 37.0(3) . . ?
O6 Si3 Ca1 124.8(3) 2_566 . ?
O9 Si3 Ca1 73.4(3) 2_556 . ?
Na1 Si3 Ca1 56.80(9) . . ?
O3 Si3 Ca2 125.2(3) 2_565 1_565 ?
O2 Si3 Ca2 34.0(3) . 1_565 ?
O6 Si3 Ca2 75.7(3) 2_566 1_565 ?
O9 Si3 Ca2 122.9(3) 2_556 1_565 ?
Na1 Si3 Ca2 57.43(9) . 1_565 ?
Ca1 Si3 Ca2 63.00(6) . 1_565 ?
O3 Si3 Ca1 29.8(3) 2_565 2_565 ?
O2 Si3 Ca1 113.8(3) . 2_565 ?
O6 Si3 Ca1 130.2(3) 2_566 2_565 ?
O9 Si3 Ca1 83.3(3) 2_556 2_565 ?
Na1 Si3 Ca1 84.13(10) . 2_565 ?
Ca1 Si3 Ca1 104.72(8) . 2_565 ?
Ca2 Si3 Ca1 140.65(9) 1_565 2_565 ?
O3 Si3 Ca2 27.2(3) 2_565 2_565 ?
O2 Si3 Ca2 114.4(3) . 2_565 ?
O6 Si3 Ca2 83.8(3) 2_566 2_565 ?
O9 Si3 Ca2 129.0(3) 2_556 2_565 ?
Na1 Si3 Ca2 86.15(9) . 2_565 ?
Ca1 Si3 Ca2 141.48(9) . 2_565 ?
Ca2 Si3 Ca2 107.95(7) 1_565 2_565 ?
Ca1 Si3 Ca2 56.81(5) 2_565 2_565 ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.34
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.898
_refine_diff_density_min         -0.978
_refine_diff_density_rms         0.212
