# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1557759'
_audit_update_record             
;
2017-06-22 deposited with the CCDC.
2017-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 Ca5 Li0 Na6 O24'
_chemical_formula_weight         818.42

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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           186
_space_group_name_H-M_alt        'P 63 m c'
_space_group_name_Hall           'P 6c -2c'

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

_cell_length_a                   10.0708(19)
_cell_length_b                   10.0708(19)
_cell_length_c                   12.604(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     1107.0(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3081
_cell_measurement_theta_min      2.3352
_cell_measurement_theta_max      27.5359

_exptl_crystal_description       Prism
_exptl_crystal_colour            White
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.1000
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             812
_exptl_absorpt_coefficient_mu    1.449
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3009
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8186
_diffrn_reflns_av_R_equivalents  0.1580
_diffrn_reflns_av_sigmaI/netI    0.1037
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.34
_diffrn_reflns_theta_max         27.49
_reflns_number_total             985
_reflns_number_gt                828
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.1254P)²+0.4702P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    .
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.005(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.17(19)
_refine_ls_number_reflns         985
_refine_ls_number_parameters     89
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0756
_refine_ls_wR_factor_ref         0.2479
_refine_ls_wR_factor_gt          0.2390
_refine_ls_goodness_of_fit_ref   1.292
_refine_ls_restrained_S_all      1.292
_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 1.0000 1.0000 0.6381(4) 0.0201(10) Uani 1 6 d S . .
Ca2 Ca 1.1485(3) 0.8515(3) 0.4587(5) 0.0487(14) Uani 0.33 2 d SP . .
Na2 Na 1.1485(3) 0.8515(3) 0.4587(5) 0.0487(14) Uani 0.67 2 d SP . .
Ca3 Ca 0.9943(3) 0.49714(13) 0.5742(3) 0.0210(7) Uani 1 2 d S . .
Na1 Na 1.18423(16) 0.81577(16) 0.7511(3) 0.0051(8) Uani 1 2 d S . .
Na3 Na 1.3333 0.6667 0.3288(17) 0.100(5) Uani 1 6 d S . .
C1 C 1.3333 0.6667 0.5666(17) 0.021(4) Uani 1 6 d S . .
C2 C 1.4823(8) 0.9646(16) 0.8501(11) 0.026(3) Uani 1 2 d S . .
C3 C 0.8328(6) 0.6656(12) 0.6172(10) 0.018(2) Uani 1 2 d S . .
C4 C 1.0000 1.0000 0.8597(16) 0.016(5) Uani 1 6 d S . .
O1 O 1.2600(4) 0.7400(4) 0.5650(7) 0.0219(18) Uani 1 2 d S . .
O2 O 0.7604(5) 0.5208(10) 0.6106(9) 0.031(2) Uani 1 2 d S . .
O3 O 1.3808(8) 0.9790(9) 0.8970(7) 0.043(2) Uani 1 1 d . . .
O4 O 1.4584(5) 0.9167(10) 0.7516(7) 0.0272(18) Uani 1 2 d S . .
O5 O 0.9803(6) 0.7400(6) 0.6191(6) 0.0235(15) Uani 1 1 d . . .
O6 O 1.0000 1.0000 0.9575(17) 0.046(5) Uani 1 6 d S . .
O7 O 1.0589(19) 1.118(4) 0.816(3) 0.051(8) Uiso 0.33 2 d SP . .
O8 O 1.117(5) 1.059(3) 0.805(4) 0.091(14) Uiso 0.33 2 d SP . .


_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 O6 2.28(2) 2_654 ?
Ca1 O8 2.35(5) . ?
Ca1 O8 2.35(5) 3_765 ?
Ca1 O8 2.35(5) 5_675 ?
Ca1 O7 2.46(4) . ?
Ca1 O7 2.46(4) 5_675 ?
Ca1 O7 2.46(4) 3_765 ?
Ca1 O5 2.536(6) 7_655 ?
Ca1 O5 2.536(6) 3_765 ?
Ca1 O5 2.536(6) 5_675 ?
Ca1 O5 2.536(6) 9_775 ?
Ca1 O5 2.536(6) . ?
Ca2 O1 2.363(9) . ?
Ca2 O3 2.381(7) 6_564 ?
Ca2 O3 2.381(7) 11_674 ?
Ca2 O8 2.49(5) 6_564 ?
Ca2 O5 2.513(9) 9_775 ?
Ca2 O5 2.513(9) . ?
Ca2 O6 2.590(5) 2_654 ?
Ca2 C4 2.874(10) 2_654 ?
Ca2 O7 2.89(2) 4_774 ?
Ca2 O7 2.89(2) 6_564 ?
Ca2 Ca3 3.425(5) . ?
Ca2 Ca3 3.425(5) 5_775 ?
Ca3 O4 2.366(10) 3_755 ?
Ca3 O3 2.491(9) 6_564 ?
Ca3 O3 2.491(9) 10_544 ?
Ca3 O2 2.525(3) . ?
Ca3 O2 2.525(3) 5_665 ?
Ca3 O1 2.571(2) . ?
Ca3 O1 2.571(2) 3_755 ?
Ca3 O5 2.582(6) . ?
Ca3 O5 2.582(6) 8 ?
Ca3 C2 2.836(14) 6_564 ?
Ca3 C3 2.928(6) . ?
Ca3 C3 2.928(6) 5_665 ?
Na1 O7 2.33(3) 5_675 ?
Na1 O4 2.418(3) . ?
Na1 O4 2.418(3) 3_755 ?
Na1 O5 2.450(7) . ?
Na1 O5 2.450(7) 9_775 ?
Na1 O3 2.598(9) . ?
Na1 O3 2.598(9) 9_775 ?
Na1 O1 2.692(9) . ?
Na1 C2 2.884(9) 3_755 ?
Na1 C2 2.884(9) . ?
Na1 O8 2.925(17) 5_675 ?
Na1 O8 2.925(17) . ?
Na3 C1 3.00(3) . ?
Na3 Na2 3.617(10) 5_775 ?
Na3 Ca2 3.617(10) 5_775 ?
Na3 Na2 3.617(10) 3_755 ?
Na3 Ca2 3.617(10) 3_755 ?
Na3 Ca3 4.280(16) 5_775 ?
Na3 Ca3 4.280(16) 3_755 ?
Na3 Ca3 4.296(16) 4_764 ?
Na3 Ca3 4.296(16) 2_654 ?
C1 O1 1.279(7) . ?
C1 O1 1.279(7) 5_775 ?
C1 O1 1.279(7) 3_755 ?
C1 Ca3 2.959(3) 5_775 ?
C1 Ca3 2.959(3) 3_755 ?
C2 O3 1.251(9) 7_755 ?
C2 O3 1.251(9) . ?
C2 O4 1.310(16) . ?
C2 Ca3 2.836(14) 2_655 ?
C2 Na1 2.884(9) 5_775 ?
C3 O2 1.265(14) . ?
C3 O5 1.287(7) . ?
C3 O5 1.287(7) 7_655 ?
C3 Ca3 2.928(6) 3_655 ?
C4 O7 1.17(4) 3_765 ?
C4 O7 1.17(4) . ?
C4 O7 1.17(4) 5_675 ?
C4 O8 1.23(5) 3_765 ?
C4 O8 1.23(5) 5_675 ?
C4 O8 1.23(5) . ?
C4 O6 1.23(3) . ?
C4 Ca2 2.874(10) 2_655 ?
C4 Na2 2.874(10) 2_655 ?
C4 Na2 2.874(10) 4_775 ?
C4 Ca2 2.874(10) 4_775 ?
O1 Ca3 2.571(2) 5_775 ?
O2 Ca3 2.525(3) 3_655 ?
O3 Na2 2.381(7) 2_655 ?
O3 Ca2 2.381(7) 2_655 ?
O3 Ca3 2.491(9) 2_655 ?
O4 Ca3 2.366(10) 5_775 ?
O4 Na1 2.418(4) 5_775 ?
O6 Ca1 2.28(2) 2_655 ?
O6 Na2 2.590(5) 2_655 ?
O6 Ca2 2.590(5) 2_655 ?
O6 Na2 2.590(5) 6_565 ?
O6 Ca2 2.590(5) 6_565 ?
O6 Ca2 2.590(5) 4_775 ?
O6 Na2 2.590(5) 4_775 ?
O7 O8 1.03(3) 3_765 ?
O7 O8 1.03(3) . ?
O7 O7 1.78(6) 3_765 ?
O7 O7 1.78(6) 5_675 ?
O7 Na1 2.33(3) 3_765 ?
O7 Na2 2.89(2) 4_775 ?
O7 Ca2 2.89(2) 4_775 ?
O7 Na2 2.89(2) 2_655 ?
O7 Ca2 2.89(2) 2_655 ?
O8 O7 1.03(3) 5_675 ?
O8 Na2 2.49(5) 2_655 ?
O8 Ca2 2.49(5) 2_655 ?
O8 Na1 2.925(17) 3_765 ?

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
O6 Ca1 O8 154.1(13) 2_654 . ?
O6 Ca1 O8 154.1(12) 2_654 3_765 ?
O8 Ca1 O8 44(2) . 3_765 ?
O6 Ca1 O8 154.1(13) 2_654 5_675 ?
O8 Ca1 O8 44(2) . 5_675 ?
O8 Ca1 O8 44(2) 3_765 5_675 ?
O6 Ca1 O7 155.3(8) 2_654 . ?
O8 Ca1 O7 24.7(7) . . ?
O8 Ca1 O7 24.7(7) 3_765 . ?
O8 Ca1 O7 50.6(14) 5_675 . ?
O6 Ca1 O7 155.3(8) 2_654 5_675 ?
O8 Ca1 O7 24.7(7) . 5_675 ?
O8 Ca1 O7 50.6(14) 3_765 5_675 ?
O8 Ca1 O7 24.7(7) 5_675 5_675 ?
O7 Ca1 O7 42.4(13) . 5_675 ?
O6 Ca1 O7 155.3(8) 2_654 3_765 ?
O8 Ca1 O7 50.6(14) . 3_765 ?
O8 Ca1 O7 24.7(7) 3_765 3_765 ?
O8 Ca1 O7 24.7(7) 5_675 3_765 ?
O7 Ca1 O7 42.4(13) . 3_765 ?
O7 Ca1 O7 42.4(13) 5_675 3_765 ?
O6 Ca1 O5 84.6(2) 2_654 7_655 ?
O8 Ca1 O5 116.5(10) . 7_655 ?
O8 Ca1 O5 96.6(2) 3_765 7_655 ?
O8 Ca1 O5 72.2(11) 5_675 7_655 ?
O7 Ca1 O5 117.3(7) . 7_655 ?
O7 Ca1 O5 93.3(2) 5_675 7_655 ?
O7 Ca1 O5 75.0(7) 3_765 7_655 ?
O6 Ca1 O5 84.6(2) 2_654 3_765 ?
O8 Ca1 O5 72.2(11) . 3_765 ?
O8 Ca1 O5 96.6(2) 3_765 3_765 ?
O8 Ca1 O5 116.5(10) 5_675 3_765 ?
O7 Ca1 O5 75.0(7) . 3_765 ?
O7 Ca1 O5 93.3(2) 5_675 3_765 ?
O7 Ca1 O5 117.3(7) 3_765 3_765 ?
O5 Ca1 O5 166.7(4) 7_655 3_765 ?
O6 Ca1 O5 84.6(2) 2_654 5_675 ?
O8 Ca1 O5 116.5(10) . 5_675 ?
O8 Ca1 O5 72.2(11) 3_765 5_675 ?
O8 Ca1 O5 96.6(2) 5_675 5_675 ?
O7 Ca1 O5 93.3(2) . 5_675 ?
O7 Ca1 O5 117.3(7) 5_675 5_675 ?
O7 Ca1 O5 75.0(7) 3_765 5_675 ?
O5 Ca1 O5 67.5(2) 7_655 5_675 ?
O5 Ca1 O5 119.12(7) 3_765 5_675 ?
O6 Ca1 O5 84.6(2) 2_654 9_775 ?
O8 Ca1 O5 72.2(11) . 9_775 ?
O8 Ca1 O5 116.5(10) 3_765 9_775 ?
O8 Ca1 O5 96.6(2) 5_675 9_775 ?
O7 Ca1 O5 93.3(2) . 9_775 ?
O7 Ca1 O5 75.0(7) 5_675 9_775 ?
O7 Ca1 O5 117.3(7) 3_765 9_775 ?
O5 Ca1 O5 119.12(7) 7_655 9_775 ?
O5 Ca1 O5 51.9(2) 3_765 9_775 ?
O5 Ca1 O5 166.7(4) 5_675 9_775 ?
O6 Ca1 O5 84.6(2) 2_654 . ?
O8 Ca1 O5 96.6(2) . . ?
O8 Ca1 O5 116.5(10) 3_765 . ?
O8 Ca1 O5 72.2(11) 5_675 . ?
O7 Ca1 O5 117.3(7) . . ?
O7 Ca1 O5 75.0(7) 5_675 . ?
O7 Ca1 O5 93.3(2) 3_765 . ?
O5 Ca1 O5 51.9(2) 7_655 . ?
O5 Ca1 O5 119.12(7) 3_765 . ?
O5 Ca1 O5 119.12(7) 5_675 . ?
O5 Ca1 O5 67.5(2) 9_775 . ?
O1 Ca2 O3 86.1(2) . 6_564 ?
O1 Ca2 O3 86.1(2) . 11_674 ?
O3 Ca2 O3 126.8(5) 6_564 11_674 ?
O1 Ca2 O8 163.6(13) . 6_564 ?
O3 Ca2 O8 86.6(6) 6_564 6_564 ?
O3 Ca2 O8 86.6(6) 11_674 6_564 ?
O1 Ca2 O5 72.9(3) . 9_775 ?
O3 Ca2 O5 145.5(4) 6_564 9_775 ?
O3 Ca2 O5 79.7(3) 11_674 9_775 ?
O8 Ca2 O5 120.1(10) 6_564 9_775 ?
O1 Ca2 O5 72.9(3) . . ?
O3 Ca2 O5 79.7(3) 6_564 . ?
O3 Ca2 O5 145.5(4) 11_674 . ?
O8 Ca2 O5 120.1(10) 6_564 . ?
O5 Ca2 O5 68.2(3) 9_775 . ?
O1 Ca2 O6 145.8(6) . 2_654 ?
O3 Ca2 O6 107.8(3) 6_564 2_654 ?
O3 Ca2 O6 107.8(3) 11_674 2_654 ?
O8 Ca2 O6 50.6(13) 6_564 2_654 ?
O5 Ca2 O6 78.9(4) 9_775 2_654 ?
O5 Ca2 O6 78.9(4) . 2_654 ?
O1 Ca2 C4 171.2(5) . 2_654 ?
O3 Ca2 C4 97.8(3) 6_564 2_654 ?
O3 Ca2 C4 97.8(3) 11_674 2_654 ?
O8 Ca2 C4 25.3(13) 6_564 2_654 ?
O5 Ca2 C4 99.9(3) 9_775 2_654 ?
O5 Ca2 C4 99.9(3) . 2_654 ?
O6 Ca2 C4 25.4(6) 2_654 2_654 ?
O1 Ca2 O7 161.0(7) . 4_774 ?
O3 Ca2 O7 75.0(7) 6_564 4_774 ?
O3 Ca2 O7 107.0(7) 11_674 4_774 ?
O8 Ca2 O7 20.4(7) 6_564 4_774 ?
O5 Ca2 O7 122.2(7) 9_775 4_774 ?
O5 Ca2 O7 100.8(6) . 4_774 ?
O6 Ca2 O7 43.8(8) 2_654 4_774 ?
C4 Ca2 O7 23.4(7) 2_654 4_774 ?
O1 Ca2 O7 161.0(7) . 6_564 ?
O3 Ca2 O7 107.0(7) 6_564 6_564 ?
O3 Ca2 O7 75.0(7) 11_674 6_564 ?
O8 Ca2 O7 20.4(7) 6_564 6_564 ?
O5 Ca2 O7 100.8(6) 9_775 6_564 ?
O5 Ca2 O7 122.2(7) . 6_564 ?
O6 Ca2 O7 43.8(8) 2_654 6_564 ?
C4 Ca2 O7 23.4(7) 2_654 6_564 ?
O7 Ca2 O7 35.9(12) 4_774 6_564 ?
O1 Ca2 Ca3 48.61(9) . . ?
O3 Ca2 Ca3 46.7(2) 6_564 . ?
O3 Ca2 Ca3 130.6(3) 11_674 . ?
O8 Ca2 Ca3 130.7(2) 6_564 . ?
O5 Ca2 Ca3 100.2(3) 9_775 . ?
O5 Ca2 Ca3 48.63(15) . . ?
O6 Ca2 Ca3 120.8(3) 2_654 . ?
C4 Ca2 Ca3 130.08(11) 2_654 . ?
O7 Ca2 Ca3 113.7(6) 4_774 . ?
O7 Ca2 Ca3 149.5(6) 6_564 . ?
O1 Ca2 Ca3 48.61(9) . 5_775 ?
O3 Ca2 Ca3 130.6(3) 6_564 5_775 ?
O3 Ca2 Ca3 46.7(2) 11_674 5_775 ?
O8 Ca2 Ca3 130.7(2) 6_564 5_775 ?
O5 Ca2 Ca3 48.63(15) 9_775 5_775 ?
O5 Ca2 Ca3 100.2(3) . 5_775 ?
O6 Ca2 Ca3 120.8(3) 2_654 5_775 ?
C4 Ca2 Ca3 130.08(11) 2_654 5_775 ?
O7 Ca2 Ca3 149.5(6) 4_774 5_775 ?
O7 Ca2 Ca3 113.7(6) 6_564 5_775 ?
Ca3 Ca2 Ca3 96.79(18) . 5_775 ?
O4 Ca3 O3 149.8(2) 3_755 6_564 ?
O4 Ca3 O3 149.83(19) 3_755 10_544 ?
O3 Ca3 O3 52.1(3) 6_564 10_544 ?
O4 Ca3 O2 95.4(3) 3_755 . ?
O3 Ca3 O2 82.7(3) 6_564 . ?
O3 Ca3 O2 111.5(3) 10_544 . ?
O4 Ca3 O2 95.4(3) 3_755 5_665 ?
O3 Ca3 O2 111.5(3) 6_564 5_665 ?
O3 Ca3 O2 82.7(3) 10_544 5_665 ?
O2 Ca3 O2 68.2(4) . 5_665 ?
O4 Ca3 O1 75.3(3) 3_755 . ?
O3 Ca3 O1 79.5(3) 6_564 . ?
O3 Ca3 O1 101.4(3) 10_544 . ?
O2 Ca3 O1 119.7(2) . . ?
O2 Ca3 O1 167.9(3) 5_665 . ?
O4 Ca3 O1 75.3(3) 3_755 3_755 ?
O3 Ca3 O1 101.4(3) 6_564 3_755 ?
O3 Ca3 O1 79.5(3) 10_544 3_755 ?
O2 Ca3 O1 167.9(3) . 3_755 ?
O2 Ca3 O1 119.7(2) 5_665 3_755 ?
O1 Ca3 O1 51.0(3) . 3_755 ?
O4 Ca3 O5 78.97(18) 3_755 . ?
O3 Ca3 O5 76.4(2) 6_564 . ?
O3 Ca3 O5 128.5(3) 10_544 . ?
O2 Ca3 O5 51.4(2) . . ?
O2 Ca3 O5 117.9(3) 5_665 . ?
O1 Ca3 O5 68.5(2) . . ?
O1 Ca3 O5 118.2(2) 3_755 . ?
O4 Ca3 O5 78.97(18) 3_755 8 ?
O3 Ca3 O5 128.5(3) 6_564 8 ?
O3 Ca3 O5 76.4(2) 10_544 8 ?
O2 Ca3 O5 117.9(3) . 8 ?
O2 Ca3 O5 51.4(2) 5_665 8 ?
O1 Ca3 O5 118.2(2) . 8 ?
O1 Ca3 O5 68.5(2) 3_755 8 ?
O5 Ca3 O5 154.1(4) . 8 ?
O4 Ca3 C2 166.1(4) 3_755 6_564 ?
O3 Ca3 C2 26.13(16) 6_564 6_564 ?
O3 Ca3 C2 26.13(16) 10_544 6_564 ?
O2 Ca3 C2 96.1(4) . 6_564 ?
O2 Ca3 C2 96.1(4) 5_665 6_564 ?
O1 Ca3 C2 92.2(4) . 6_564 ?
O1 Ca3 C2 92.2(4) 3_755 6_564 ?
O5 Ca3 C2 102.34(19) . 6_564 ?
O5 Ca3 C2 102.34(19) 8 6_564 ?
O4 Ca3 C3 89.0(3) 3_755 . ?
O3 Ca3 C3 76.3(3) 6_564 . ?
O3 Ca3 C3 121.1(3) 10_544 . ?
O2 Ca3 C3 25.5(3) . . ?
O2 Ca3 C3 93.3(3) 5_665 . ?
O1 Ca3 C3 94.2(2) . . ?
O1 Ca3 C3 144.2(3) 3_755 . ?
O5 Ca3 C3 26.0(2) . . ?
O5 Ca3 C3 140.5(3) 8 . ?
C2 Ca3 C3 98.1(3) 6_564 . ?
O4 Ca3 C3 89.0(3) 3_755 5_665 ?
O3 Ca3 C3 121.1(3) 6_564 5_665 ?
O3 Ca3 C3 76.3(3) 10_544 5_665 ?
O2 Ca3 C3 93.3(3) . 5_665 ?
O2 Ca3 C3 25.5(3) 5_665 5_665 ?
O1 Ca3 C3 144.2(3) . 5_665 ?
O1 Ca3 C3 94.2(2) 3_755 5_665 ?
O5 Ca3 C3 140.5(3) . 5_665 ?
O5 Ca3 C3 26.0(2) 8 5_665 ?
C2 Ca3 C3 98.1(3) 6_564 5_665 ?
C3 Ca3 C3 118.0(4) . 5_665 ?
O7 Na1 O4 125.8(3) 5_675 . ?
O7 Na1 O4 125.8(3) 5_675 3_755 ?
O4 Na1 O4 102.7(4) . 3_755 ?
O7 Na1 O5 79.0(8) 5_675 . ?
O4 Na1 O5 137.4(3) . . ?
O4 Na1 O5 80.7(3) 3_755 . ?
O7 Na1 O5 79.0(8) 5_675 9_775 ?
O4 Na1 O5 80.7(3) . 9_775 ?
O4 Na1 O5 137.4(3) 3_755 9_775 ?
O5 Na1 O5 70.2(3) . 9_775 ?
O7 Na1 O3 81.8(7) 5_675 . ?
O4 Na1 O3 52.0(3) . . ?
O4 Na1 O3 118.2(3) 3_755 . ?
O5 Na1 O3 158.9(2) . . ?
O5 Na1 O3 97.5(2) 9_775 . ?
O7 Na1 O3 81.8(7) 5_675 9_775 ?
O4 Na1 O3 118.2(3) . 9_775 ?
O4 Na1 O3 52.0(3) 3_755 9_775 ?
O5 Na1 O3 97.5(2) . 9_775 ?
O5 Na1 O3 158.9(2) 9_775 9_775 ?
O3 Na1 O3 88.4(4) . 9_775 ?
O7 Na1 O1 139.8(9) 5_675 . ?
O4 Na1 O1 72.3(2) . . ?
O4 Na1 O1 72.3(2) 3_755 . ?
O5 Na1 O1 68.5(2) . . ?
O5 Na1 O1 68.5(2) 9_775 . ?
O3 Na1 O1 124.2(2) . . ?
O3 Na1 O1 124.2(2) 9_775 . ?
O7 Na1 C2 105.8(6) 5_675 3_755 ?
O4 Na1 C2 109.0(3) . 3_755 ?
O4 Na1 C2 26.8(3) 3_755 3_755 ?
O5 Na1 C2 92.9(3) . 3_755 ?
O5 Na1 C2 161.6(4) 9_775 3_755 ?
O3 Na1 C2 100.8(4) . 3_755 ?
O3 Na1 C2 25.7(3) 9_775 3_755 ?
O1 Na1 C2 98.9(3) . 3_755 ?
O7 Na1 C2 105.8(6) 5_675 . ?
O4 Na1 C2 26.8(3) . . ?
O4 Na1 C2 109.0(3) 3_755 . ?
O5 Na1 C2 161.6(4) . . ?
O5 Na1 C2 92.9(3) 9_775 . ?
O3 Na1 C2 25.7(3) . . ?
O3 Na1 C2 100.8(4) 9_775 . ?
O1 Na1 C2 98.9(3) . . ?
C2 Na1 C2 102.6(6) 3_755 . ?
O7 Na1 O8 18.7(9) 5_675 5_675 ?
O4 Na1 O8 144.4(10) . 5_675 ?
O4 Na1 O8 109.8(9) 3_755 5_675 ?
O5 Na1 O8 64.1(11) . 5_675 ?
O5 Na1 O8 85.0(10) 9_775 5_675 ?
O3 Na1 O8 98.6(10) . 5_675 ?
O3 Na1 O8 74.1(10) 9_775 5_675 ?
O1 Na1 O8 131.1(11) . 5_675 ?
C2 Na1 O8 94.5(10) 3_755 5_675 ?
C2 Na1 O8 123.5(10) . 5_675 ?
O7 Na1 O8 18.7(9) 5_675 . ?
O4 Na1 O8 109.8(9) . . ?
O4 Na1 O8 144.4(10) 3_755 . ?
O5 Na1 O8 85.0(10) . . ?
O5 Na1 O8 64.1(11) 9_775 . ?
O3 Na1 O8 74.1(10) . . ?
O3 Na1 O8 98.6(10) 9_775 . ?
O1 Na1 O8 131.1(11) . . ?
C2 Na1 O8 123.5(10) 3_755 . ?
C2 Na1 O8 94.5(10) . . ?
O8 Na1 O8 35.3(18) 5_675 . ?
C1 Na3 Ca2 63.1(3) . . ?
C1 Na3 Na2 63.1(3) . 5_775 ?
Ca2 Na3 Na2 101.1(4) . 5_775 ?
C1 Na3 Ca2 63.1(3) . 5_775 ?
Ca2 Na3 Ca2 101.1(4) . 5_775 ?
Na2 Na3 Ca2 0.0(2) 5_775 5_775 ?
C1 Na3 Na2 63.1(3) . 3_755 ?
Ca2 Na3 Na2 101.1(4) . 3_755 ?
Na2 Na3 Na2 101.1(4) 5_775 3_755 ?
Ca2 Na3 Na2 101.1(4) 5_775 3_755 ?
C1 Na3 Ca2 63.1(3) . 3_755 ?
Ca2 Na3 Ca2 101.1(4) . 3_755 ?
Na2 Na3 Ca2 101.1(4) 5_775 3_755 ?
Ca2 Na3 Ca2 101.1(4) 5_775 3_755 ?
Na2 Na3 Ca2 0.00(9) 3_755 3_755 ?
C1 Na3 Ca3 43.7(2) . 5_775 ?
Ca2 Na3 Ca3 50.6(2) . 5_775 ?
Na2 Na3 Ca3 50.6(2) 5_775 5_775 ?
Ca2 Na3 Ca3 50.6(2) 5_775 5_775 ?
Na2 Na3 Ca3 106.8(5) 3_755 5_775 ?
Ca2 Na3 Ca3 106.8(5) 3_755 5_775 ?
C1 Na3 Ca3 43.7(2) . . ?
Ca2 Na3 Ca3 50.6(2) . . ?
Na2 Na3 Ca3 106.8(5) 5_775 . ?
Ca2 Na3 Ca3 106.8(5) 5_775 . ?
Na2 Na3 Ca3 50.6(2) 3_755 . ?
Ca2 Na3 Ca3 50.6(2) 3_755 . ?
Ca3 Na3 Ca3 73.5(3) 5_775 . ?
C1 Na3 Ca3 43.7(2) . 3_755 ?
Ca2 Na3 Ca3 106.8(5) . 3_755 ?
Na2 Na3 Ca3 50.6(2) 5_775 3_755 ?
Ca2 Na3 Ca3 50.6(2) 5_775 3_755 ?
Na2 Na3 Ca3 50.6(2) 3_755 3_755 ?
Ca2 Na3 Ca3 50.6(2) 3_755 3_755 ?
Ca3 Na3 Ca3 73.5(3) 5_775 3_755 ?
Ca3 Na3 Ca3 73.5(3) . 3_755 ?
C1 Na3 Ca3 138.31(19) . 4_764 ?
Ca2 Na3 Ca3 92.38(16) . 4_764 ?
Na2 Na3 Ca3 158.6(5) 5_775 4_764 ?
Ca2 Na3 Ca3 158.6(5) 5_775 4_764 ?
Na2 Na3 Ca3 92.38(16) 3_755 4_764 ?
Ca2 Na3 Ca3 92.38(16) 3_755 4_764 ?
Ca3 Na3 Ca3 140.32(2) 5_775 4_764 ?
Ca3 Na3 Ca3 94.60(2) . 4_764 ?
Ca3 Na3 Ca3 140.32(2) 3_755 4_764 ?
C1 Na3 Ca3 138.31(19) . 2_654 ?
Ca2 Na3 Ca3 92.38(16) . 2_654 ?
Na2 Na3 Ca3 92.38(16) 5_775 2_654 ?
Ca2 Na3 Ca3 92.38(16) 5_775 2_654 ?
Na2 Na3 Ca3 158.6(5) 3_755 2_654 ?
Ca2 Na3 Ca3 158.6(5) 3_755 2_654 ?
Ca3 Na3 Ca3 94.60(2) 5_775 2_654 ?
Ca3 Na3 Ca3 140.32(2) . 2_654 ?
Ca3 Na3 Ca3 140.32(2) 3_755 2_654 ?
Ca3 Na3 Ca3 70.3(3) 4_764 2_654 ?
O1 C1 O1 119.98(6) . 5_775 ?
O1 C1 O1 119.98(6) . 3_755 ?
O1 C1 O1 119.98(6) 5_775 3_755 ?
O1 C1 Ca3 60.05(4) . 5_775 ?
O1 C1 Ca3 60.05(3) 5_775 5_775 ?
O1 C1 Ca3 179.0(15) 3_755 5_775 ?
O1 C1 Ca3 60.05(4) . . ?
O1 C1 Ca3 179.0(14) 5_775 . ?
O1 C1 Ca3 60.05(4) 3_755 . ?
Ca3 C1 Ca3 119.89(5) 5_775 . ?
O1 C1 Ca3 179.0(15) . 3_755 ?
O1 C1 Ca3 60.05(4) 5_775 3_755 ?
O1 C1 Ca3 60.05(4) 3_755 3_755 ?
Ca3 C1 Ca3 119.89(5) 5_775 3_755 ?
Ca3 C1 Ca3 119.89(5) . 3_755 ?
O1 C1 Na3 89.1(10) . . ?
O1 C1 Na3 89.1(10) 5_775 . ?
O1 C1 Na3 89.1(10) 3_755 . ?
Ca3 C1 Na3 91.9(4) 5_775 . ?
Ca3 C1 Na3 91.9(4) . . ?
Ca3 C1 Na3 91.9(4) 3_755 . ?
O3 C2 O3 122.2(13) 7_755 . ?
O3 C2 O4 118.7(7) 7_755 . ?
O3 C2 O4 118.7(7) . . ?
O3 C2 Ca3 61.3(7) 7_755 2_655 ?
O3 C2 Ca3 61.3(7) . 2_655 ?
O4 C2 Ca3 166.7(10) . 2_655 ?
O3 C2 Na1 64.3(5) 7_755 5_775 ?
O3 C2 Na1 159.0(10) . 5_775 ?
O4 C2 Na1 56.4(3) . 5_775 ?
Ca3 C2 Na1 118.2(3) 2_655 5_775 ?
O3 C2 Na1 159.0(10) 7_755 . ?
O3 C2 Na1 64.3(5) . . ?
O4 C2 Na1 56.4(3) . . ?
Ca3 C2 Na1 118.2(3) 2_655 . ?
Na1 C2 Na1 102.7(4) 5_775 . ?
O2 C3 O5 120.3(5) . . ?
O2 C3 O5 120.3(5) . 7_655 ?
O5 C3 O5 119.3(10) . 7_655 ?
O2 C3 Ca1 178.6(9) . . ?
O5 C3 Ca1 59.7(5) . . ?
O5 C3 Ca1 59.7(5) 7_655 . ?
O2 C3 Ca3 59.2(2) . . ?
O5 C3 Ca3 61.8(4) . . ?
O5 C3 Ca3 170.4(9) 7_655 . ?
Ca1 C3 Ca3 121.08(19) . . ?
O2 C3 Ca3 59.2(2) . 3_655 ?
O5 C3 Ca3 170.4(9) . 3_655 ?
O5 C3 Ca3 61.8(4) 7_655 3_655 ?
Ca1 C3 Ca3 121.08(19) . 3_655 ?
Ca3 C3 Ca3 115.4(4) . 3_655 ?
O7 C4 O7 99(3) 3_765 . ?
O7 C4 O7 99(3) 3_765 5_675 ?
O7 C4 O7 99(3) . 5_675 ?
O7 C4 O8 51.0(10) 3_765 3_765 ?
O7 C4 O8 51.0(10) . 3_765 ?
O7 C4 O8 118(4) 5_675 3_765 ?
O7 C4 O8 51.0(10) 3_765 5_675 ?
O7 C4 O8 118(4) . 5_675 ?
O7 C4 O8 51.0(10) 5_675 5_675 ?
O8 C4 O8 92(4) 3_765 5_675 ?
O7 C4 O8 118(4) 3_765 . ?
O7 C4 O8 51.0(10) . . ?
O7 C4 O8 51.0(10) 5_675 . ?
O8 C4 O8 92(4) 3_765 . ?
O8 C4 O8 92(4) 5_675 . ?
O7 C4 O6 118(2) 3_765 . ?
O7 C4 O6 118(2) . . ?
O7 C4 O6 118(2) 5_675 . ?
O8 C4 O6 124(3) 3_765 . ?
O8 C4 O6 124(3) 5_675 . ?
O8 C4 O6 124(3) . . ?
O7 C4 Ca1 62(2) 3_765 . ?
O7 C4 Ca1 62(2) . . ?
O7 C4 Ca1 62(2) 5_675 . ?
O8 C4 Ca1 56(3) 3_765 . ?
O8 C4 Ca1 56(3) 5_675 . ?
O8 C4 Ca1 56(3) . . ?
O6 C4 Ca1 180.000(10) . . ?
O7 C4 Ca2 177(2) 3_765 2_655 ?
O7 C4 Ca2 79.1(12) . 2_655 ?
O7 C4 Ca2 79.1(12) 5_675 2_655 ?
O8 C4 Ca2 128.0(4) 3_765 2_655 ?
O8 C4 Ca2 128.0(4) 5_675 2_655 ?
O8 C4 Ca2 59(3) . 2_655 ?
O6 C4 Ca2 64.3(4) . 2_655 ?
Ca1 C4 Ca2 115.7(4) . 2_655 ?
O7 C4 Na2 177(2) 3_765 2_655 ?
O7 C4 Na2 79.1(12) . 2_655 ?
O7 C4 Na2 79.1(12) 5_675 2_655 ?
O8 C4 Na2 128.0(4) 3_765 2_655 ?
O8 C4 Na2 128.0(4) 5_675 2_655 ?
O8 C4 Na2 59(3) . 2_655 ?
O6 C4 Na2 64.3(4) . 2_655 ?
Ca1 C4 Na2 115.7(4) . 2_655 ?
Ca2 C4 Na2 0.0(3) 2_655 2_655 ?
O7 C4 Na2 79.1(11) 3_765 4_775 ?
O7 C4 Na2 79.1(12) . 4_775 ?
O7 C4 Na2 177(2) 5_675 4_775 ?
O8 C4 Na2 59(3) 3_765 4_775 ?
O8 C4 Na2 128.0(4) 5_675 4_775 ?
O8 C4 Na2 128.0(4) . 4_775 ?
O6 C4 Na2 64.3(4) . 4_775 ?
Ca1 C4 Na2 115.7(4) . 4_775 ?
Ca2 C4 Na2 102.6(4) 2_655 4_775 ?
Na2 C4 Na2 102.6(4) 2_655 4_775 ?
O7 C4 Ca2 79.1(11) 3_765 4_775 ?
O7 C4 Ca2 79.1(12) . 4_775 ?
O7 C4 Ca2 177(2) 5_675 4_775 ?
O8 C4 Ca2 59(3) 3_765 4_775 ?
O8 C4 Ca2 128.0(4) 5_675 4_775 ?
O8 C4 Ca2 128.0(4) . 4_775 ?
O6 C4 Ca2 64.3(4) . 4_775 ?
Ca1 C4 Ca2 115.7(4) . 4_775 ?
Ca2 C4 Ca2 102.6(4) 2_655 4_775 ?
Na2 C4 Ca2 102.6(4) 2_655 4_775 ?
Na2 C4 Ca2 0.00(7) 4_775 4_775 ?
C1 O1 Ca2 146.3(11) . . ?
C1 O1 Ca3 94.42(16) . . ?
Ca2 O1 Ca3 87.79(17) . . ?
C1 O1 Ca3 94.42(16) . 5_775 ?
Ca2 O1 Ca3 87.79(17) . 5_775 ?
Ca3 O1 Ca3 169.7(3) . 5_775 ?
C1 O1 Na1 118.6(11) . . ?
Ca2 O1 Na1 95.1(3) . . ?
Ca3 O1 Na1 85.6(2) . . ?
Ca3 O1 Na1 85.6(2) 5_775 . ?
C3 O2 Ca3 95.4(2) . . ?
C3 O2 Ca3 95.4(2) . 3_655 ?
Ca3 O2 Ca3 157.0(5) . 3_655 ?
C2 O3 Na2 147.2(9) . 2_655 ?
C2 O3 Ca2 147.2(9) . 2_655 ?
Na2 O3 Ca2 0.0(3) 2_655 2_655 ?
C2 O3 Ca3 92.6(7) . 2_655 ?
Na2 O3 Ca3 89.3(3) 2_655 2_655 ?
Ca2 O3 Ca3 89.3(3) 2_655 2_655 ?
C2 O3 Na1 90.0(7) . . ?
Na2 O3 Na1 104.7(3) 2_655 . ?
Ca2 O3 Na1 104.7(3) 2_655 . ?
Ca3 O3 Na1 149.3(4) 2_655 . ?
C2 O4 Ca3 142.3(8) . 5_775 ?
C2 O4 Na1 96.8(4) . . ?
Ca3 O4 Na1 96.7(2) 5_775 . ?
C2 O4 Na1 96.8(4) . 5_775 ?
Ca3 O4 Na1 96.7(2) 5_775 5_775 ?
Na1 O4 Na1 137.3(4) . 5_775 ?
C3 O5 Na1 137.6(7) . . ?
C3 O5 Ca2 124.7(7) . . ?
Na1 O5 Ca2 97.7(2) . . ?
C3 O5 Ca1 94.3(5) . . ?
Na1 O5 Ca1 89.6(2) . . ?
Ca2 O5 Ca1 85.8(2) . . ?
C3 O5 Ca3 92.2(5) . . ?
Na1 O5 Ca3 90.5(2) . . ?
Ca2 O5 Ca3 84.5(2) . . ?
Ca1 O5 Ca3 170.2(3) . . ?
C4 O6 Ca1 180.000(9) . 2_655 ?
C4 O6 Na2 90.3(5) . 2_655 ?
Ca1 O6 Na2 89.7(5) 2_655 2_655 ?
C4 O6 Ca2 90.3(5) . 2_655 ?
Ca1 O6 Ca2 89.7(5) 2_655 2_655 ?
Na2 O6 Ca2 0.0(3) 2_655 2_655 ?
C4 O6 Na2 90.3(5) . 6_565 ?
Ca1 O6 Na2 89.7(5) 2_655 6_565 ?
Na2 O6 Na2 119.996(11) 2_655 6_565 ?
Ca2 O6 Na2 119.996(11) 2_655 6_565 ?
C4 O6 Ca2 90.3(5) . 6_565 ?
Ca1 O6 Ca2 89.7(5) 2_655 6_565 ?
Na2 O6 Ca2 119.996(11) 2_655 6_565 ?
Ca2 O6 Ca2 119.996(11) 2_655 6_565 ?
Na2 O6 Ca2 0.0(3) 6_565 6_565 ?
C4 O6 Ca2 90.3(5) . 4_775 ?
Ca1 O6 Ca2 89.7(5) 2_655 4_775 ?
Na2 O6 Ca2 119.996(12) 2_655 4_775 ?
Ca2 O6 Ca2 119.996(12) 2_655 4_775 ?
Na2 O6 Ca2 119.997(12) 6_565 4_775 ?
Ca2 O6 Ca2 119.997(12) 6_565 4_775 ?
C4 O6 Na2 90.3(5) . 4_775 ?
Ca1 O6 Na2 89.7(5) 2_655 4_775 ?
Na2 O6 Na2 119.996(12) 2_655 4_775 ?
Ca2 O6 Na2 119.996(12) 2_655 4_775 ?
Na2 O6 Na2 119.997(12) 6_565 4_775 ?
Ca2 O6 Na2 119.997(12) 6_565 4_775 ?
Ca2 O6 Na2 0.0(3) 4_775 4_775 ?
O8 O7 O8 118(6) 3_765 . ?
O8 O7 C4 68(3) 3_765 . ?
O8 O7 C4 68(3) . . ?
O8 O7 O7 31(3) 3_765 3_765 ?
O8 O7 O7 90(3) . 3_765 ?
C4 O7 O7 40.4(13) . 3_765 ?
O8 O7 O7 90(3) 3_765 5_675 ?
O8 O7 O7 31(3) . 5_675 ?
C4 O7 O7 40.4(13) . 5_675 ?
O7 O7 O7 60.000(12) 3_765 5_675 ?
O8 O7 Na1 115(3) 3_765 3_765 ?
O8 O7 Na1 115(3) . 3_765 ?
C4 O7 Na1 172(3) . 3_765 ?
O7 O7 Na1 144.3(5) 3_765 3_765 ?
O7 O7 Na1 144.3(5) 5_675 3_765 ?
O8 O7 Ca1 71(3) 3_765 . ?
O8 O7 Ca1 71(3) . . ?
C4 O7 Ca1 94(2) . . ?
O7 O7 Ca1 68.8(7) 3_765 . ?
O7 O7 Ca1 68.8(7) 5_675 . ?
Na1 O7 Ca1 94.3(13) 3_765 . ?
O8 O7 Na2 57(3) 3_765 4_775 ?
O8 O7 Na2 142(4) . 4_775 ?
C4 O7 Na2 77.6(14) . 4_775 ?
O7 O7 Na2 72.1(6) 3_765 4_775 ?
O7 O7 Na2 117.9(6) 5_675 4_775 ?
Na1 O7 Na2 97.5(8) 3_765 4_775 ?
Ca1 O7 Na2 127.3(6) . 4_775 ?
O8 O7 Ca2 57(3) 3_765 4_775 ?
O8 O7 Ca2 142(4) . 4_775 ?
C4 O7 Ca2 77.6(14) . 4_775 ?
O7 O7 Ca2 72.1(6) 3_765 4_775 ?
O7 O7 Ca2 117.9(6) 5_675 4_775 ?
Na1 O7 Ca2 97.5(8) 3_765 4_775 ?
Ca1 O7 Ca2 127.3(6) . 4_775 ?
Na2 O7 Ca2 0.00(7) 4_775 4_775 ?
O8 O7 Na2 142(4) 3_765 2_655 ?
O8 O7 Na2 57(3) . 2_655 ?
C4 O7 Na2 77.6(14) . 2_655 ?
O7 O7 Na2 117.9(7) 3_765 2_655 ?
O7 O7 Na2 72.1(6) 5_675 2_655 ?
Na1 O7 Na2 97.5(8) 3_765 2_655 ?
Ca1 O7 Na2 127.3(6) . 2_655 ?
Na2 O7 Na2 101.8(12) 4_775 2_655 ?
Ca2 O7 Na2 101.8(12) 4_775 2_655 ?
O8 O7 Ca2 142(4) 3_765 2_655 ?
O8 O7 Ca2 57(3) . 2_655 ?
C4 O7 Ca2 77.6(14) . 2_655 ?
O7 O7 Ca2 117.9(7) 3_765 2_655 ?
O7 O7 Ca2 72.1(6) 5_675 2_655 ?
Na1 O7 Ca2 97.5(8) 3_765 2_655 ?
Ca1 O7 Ca2 127.3(6) . 2_655 ?
Na2 O7 Ca2 101.8(12) 4_775 2_655 ?
Ca2 O7 Ca2 101.8(12) 4_775 2_655 ?
Na2 O7 Ca2 0.0(2) 2_655 2_655 ?
O7 O8 O7 119(6) 5_675 . ?
O7 O8 C4 61(3) 5_675 . ?
O7 O8 C4 61(3) . . ?
O7 O8 Ca1 84(3) 5_675 . ?
O7 O8 Ca1 84(3) . . ?
C4 O8 Ca1 98(3) . . ?
O7 O8 Na2 102(3) 5_675 2_655 ?
O7 O8 Na2 102(3) . 2_655 ?
C4 O8 Na2 95(3) . 2_655 ?
Ca1 O8 Na2 167(2) . 2_655 ?
O7 O8 Ca2 102(3) 5_675 2_655 ?
O7 O8 Ca2 102(3) . 2_655 ?
C4 O8 Ca2 95(3) . 2_655 ?
Ca1 O8 Ca2 167(2) . 2_655 ?
Na2 O8 Ca2 0.00(19) 2_655 2_655 ?
O7 O8 Na1 161(4) 5_675 3_765 ?
O7 O8 Na1 46(2) . 3_765 ?
C4 O8 Na1 107.2(10) . 3_765 ?
Ca1 O8 Na1 82.9(12) . 3_765 ?
Na2 O8 Na1 93.2(10) 2_655 3_765 ?
Ca2 O8 Na1 93.2(10) 2_655 3_765 ?
O7 O8 Na1 46(2) 5_675 . ?
O7 O8 Na1 161(4) . . ?
C4 O8 Na1 107.2(10) . . ?
Ca1 O8 Na1 82.9(12) . . ?
Na2 O8 Na1 93.2(10) 2_655 . ?
Ca2 O8 Na1 93.2(10) 2_655 . ?
Na1 O8 Na1 144(2) 3_765 . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.649
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.172
####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1557758'
_audit_update_record             
;
2017-06-22 deposited with the CCDC.
2017-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C3 Ca2 Na2 O9'
_chemical_formula_weight         306.17

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'
Ca Ca 0.2262 0.3064 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Amm2

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

_cell_length_a                   4.9720(9)
_cell_length_b                   11.068(3)
_cell_length_c                   7.1271(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     392.20(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    599
_cell_measurement_theta_min      3.3985
_cell_measurement_theta_max      27.4817

_exptl_crystal_description       Prism
_exptl_crystal_colour            White
_exptl_crystal_size_max          0.1000
_exptl_crystal_size_mid          0.0500
_exptl_crystal_size_min          0.0500
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             304
_exptl_absorpt_coefficient_mu    1.601
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9318
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device       
;
Mercury70 (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 14.6306
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            1544
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.40
_diffrn_reflns_theta_max         27.49
_reflns_number_total             527
_reflns_number_gt                516
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.0237P)²+0.3197P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    .
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.10(6)
_refine_ls_number_reflns         527
_refine_ls_number_parameters     50
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0280
_refine_ls_wR_factor_ref         0.0537
_refine_ls_wR_factor_gt          0.0534
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_restrained_S_all      1.125
_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
O1 O -0.5000 0.1981(2) 0.0771(4) 0.0188(6) Uani 1 2 d S . .
O2 O -0.2747(3) 0.34574(19) 0.2180(3) 0.0139(4) Uani 1 1 d . . .
C1 C -0.5000 0.2952(3) 0.1720(5) 0.0114(8) Uani 1 2 d S . .
O3 O 0.0000 0.0000 0.0437(5) 0.0169(9) Uani 1 4 d S . .
O4 O 0.0000 0.1013(2) 0.3129(4) 0.0180(6) Uani 1 2 d S . .
C2 C 0.0000 0.0000 0.2273(7) 0.0114(11) Uani 1 4 d S . .
Ca1 Ca 0.0000 0.28318(6) 0.49793(8) 0.01213(18) Uani 1 2 d S . .
Na1 Na -0.5000 0.5000 0.4293(3) 0.0156(4) Uani 1 4 d S . .
Na2 Na 0.0000 0.0000 0.6154(3) 0.0156(4) Uani 1 4 d S . .


_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
O1 C1 1.269(4) . ?
O2 C1 1.295(3) . ?
C1 O2 1.295(3) 3_455 ?
O3 C2 1.308(6) . ?
O4 C2 1.277(4) . ?
C2 O4 1.277(4) 2 ?

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 C1 O2 120.07(16) . . ?
O1 C1 O2 120.07(16) . 3_455 ?
O2 C1 O2 119.8(3) . 3_455 ?
O4 C2 O4 122.9(5) . 2 ?
O4 C2 O3 118.6(2) . . ?
O4 C2 O3 118.6(2) 2 . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.083
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1557760'
_audit_update_record             
;
2017-06-22 deposited with the CCDC.
2017-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C2 Ca Na2 O6'
_chemical_formula_weight         206.08

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'
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'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   10.0411(10)
_cell_length_b                   8.7472(8)
_cell_length_c                   12.2267(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1073.89(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    418
_cell_measurement_theta_min      3.19
_cell_measurement_theta_max      24.05

_exptl_crystal_description       Prism
_exptl_crystal_colour            White
_exptl_crystal_size_max          0.1000
_exptl_crystal_size_mid          0.0500
_exptl_crystal_size_min          0.0500
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             816
_exptl_absorpt_coefficient_mu    1.296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_process_details   ?

_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 CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3452
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.33
_diffrn_reflns_theta_max         28.28
_reflns_number_total             3468
_reflns_number_gt                2433
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    .
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0077(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3468
_refine_ls_number_parameters     103
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1774
_refine_ls_wR_factor_gt          0.1569
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.108
_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 0.37841(5) 0.20433(9) 0.72290(5) 0.0153(2) Uani 1 1 d . . .
Na1 Na 0.10526(13) 0.05922(17) 0.58273(13) 0.0243(3) Uani 1 1 d . . .
Na2 Na 0.64857(13) 0.05943(18) 0.61131(12) 0.0278(4) Uani 1 1 d . . .
C1 C 0.3747(2) -0.1281(4) 0.7216(3) 0.0143(6) Uani 1 1 d . . .
C2 C 0.3859(3) 0.2530(3) 0.4945(2) 0.0146(8) Uani 1 1 d . . .
O1 O 0.4821(2) -0.0528(3) 0.7168(2) 0.0210(5) Uani 1 1 d . . .
O2 O 0.2606(2) -0.0589(3) 0.7203(2) 0.0200(5) Uani 1 1 d . . .
O3 O 0.37608(16) -0.2751(3) 0.7294(2) 0.0168(6) Uani 1 1 d . . .
O4 O 0.4829(2) 0.2954(3) 0.55667(17) 0.0247(5) Uani 1 1 d . . .
O5 O 0.3593(2) 0.3339(3) 0.40963(19) 0.0266(6) Uani 1 1 d . . .
O6 O 0.3177(2) 0.1374(2) 0.52171(19) 0.0272(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 O5 2.315(2) 8_566 ?
Ca1 O4 2.422(2) . ?
Ca1 O1 2.479(2) . ?
Ca1 O2 2.498(2) 7_665 ?
Ca1 O3 2.5396(17) 4_656 ?
Ca1 O3 2.5629(17) 7_665 ?
Ca1 O2 2.589(2) . ?
Ca1 O6 2.601(2) . ?
Ca1 O1 2.649(2) 4_656 ?
Ca1 C2 2.826(3) . ?
Ca1 C1 2.908(4) . ?
Ca1 C1 2.934(3) 7_665 ?
Na1 O3 2.314(3) 7_665 ?
Na1 O6 2.361(2) . ?
Na1 O4 2.456(2) 3_456 ?
Na1 O4 2.492(3) 7_655 ?
Na1 O2 2.515(3) . ?
Na1 O5 2.643(3) 3_456 ?
Na1 C2 2.889(3) 7_655 ?
Na1 C2 2.905(3) 3_456 ?
Na1 O5 2.914(3) 7_655 ?
Na1 O1 2.915(3) 6_557 ?
Na1 Na1 3.104(3) 5_556 ?
Na2 O5 2.327(2) 3_556 ?
Na2 O1 2.329(3) . ?
Na2 O6 2.392(3) 5_656 ?
Na2 O3 2.439(3) 4_656 ?
Na2 O2 2.564(3) 6_657 ?
Na2 O4 2.734(3) . ?
Na2 C2 3.044(3) 5_656 ?
Na2 Ca1 3.3229(15) 6_657 ?
Na2 Na1 3.580(2) 5_656 ?
Na2 Ca1 3.7189(17) 4_646 ?
Na2 Na1 3.766(2) 6_657 ?
C1 O1 1.265(3) . ?
C1 O3 1.289(4) . ?
C1 O2 1.296(3) . ?
C1 Ca1 2.934(3) 7_655 ?
C1 Ca1 2.959(3) 4_646 ?
C2 O6 1.266(3) . ?
C2 O5 1.284(3) . ?
C2 O4 1.290(3) . ?
C2 Na1 2.889(3) 7_665 ?
C2 Na1 2.905(3) 3_556 ?
C2 Na2 3.044(3) 5_656 ?
O1 Ca1 2.649(2) 4_646 ?
O1 Na1 2.915(3) 6_657 ?
O2 Ca1 2.498(2) 7_655 ?
O2 Na2 2.564(3) 6_557 ?
O3 Na1 2.314(3) 7_655 ?
O3 Na2 2.439(3) 4_646 ?
O3 Ca1 2.5396(17) 4_646 ?
O3 Ca1 2.5629(17) 7_655 ?
O4 Na1 2.456(2) 3_556 ?
O4 Na1 2.492(3) 7_665 ?
O5 Ca1 2.315(2) 8_565 ?
O5 Na2 2.327(2) 3_456 ?
O5 Na1 2.643(3) 3_556 ?
O5 Na1 2.914(3) 7_665 ?
O6 Na2 2.392(3) 5_656 ?

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
O5 Ca1 O4 155.62(8) 8_566 . ?
O5 Ca1 O1 86.18(8) 8_566 . ?
O4 Ca1 O1 95.26(8) . . ?
O5 Ca1 O2 94.94(9) 8_566 7_665 ?
O4 Ca1 O2 87.61(8) . 7_665 ?
O1 Ca1 O2 170.54(8) . 7_665 ?
O5 Ca1 O3 82.21(8) 8_566 4_656 ?
O4 Ca1 O3 75.45(8) . 4_656 ?
O1 Ca1 O3 70.35(8) . 4_656 ?
O2 Ca1 O3 119.11(9) 7_665 4_656 ?
O5 Ca1 O3 84.07(8) 8_566 7_665 ?
O4 Ca1 O3 115.77(8) . 7_665 ?
O1 Ca1 O3 118.89(9) . 7_665 ?
O2 Ca1 O3 52.05(8) 7_665 7_665 ?
O3 Ca1 O3 162.89(7) 4_656 7_665 ?
O5 Ca1 O2 81.14(8) 8_566 . ?
O4 Ca1 O2 118.69(8) . . ?
O1 Ca1 O2 52.03(8) . . ?
O2 Ca1 O2 118.81(2) 7_665 . ?
O3 Ca1 O2 120.64(9) 4_656 . ?
O3 Ca1 O2 66.87(8) 7_665 . ?
O5 Ca1 O6 151.72(8) 8_566 . ?
O4 Ca1 O6 51.83(7) . . ?
O1 Ca1 O6 82.29(8) . . ?
O2 Ca1 O6 92.49(8) 7_665 . ?
O3 Ca1 O6 117.42(7) 4_656 . ?
O3 Ca1 O6 79.14(7) 7_665 . ?
O2 Ca1 O6 71.39(8) . . ?
O5 Ca1 O1 83.42(8) 8_566 4_656 ?
O4 Ca1 O1 74.96(8) . 4_656 ?
O1 Ca1 O1 120.91(3) . 4_656 ?
O2 Ca1 O1 68.54(8) 7_665 4_656 ?
O3 Ca1 O1 50.65(8) 4_656 4_656 ?
O3 Ca1 O1 117.53(9) 7_665 4_656 ?
O2 Ca1 O1 163.40(7) . 4_656 ?
O6 Ca1 O1 124.57(8) . 4_656 ?
O5 Ca1 C2 176.74(8) 8_566 . ?
O4 Ca1 C2 27.09(7) . . ?
O1 Ca1 C2 95.51(8) . . ?
O2 Ca1 C2 82.93(8) 7_665 . ?
O3 Ca1 C2 100.98(9) 4_656 . ?
O3 Ca1 C2 92.67(8) 7_665 . ?
O2 Ca1 C2 97.69(8) . . ?
O6 Ca1 C2 26.56(7) . . ?
O1 Ca1 C2 98.05(8) 4_656 . ?
O5 Ca1 C1 81.96(9) 8_566 . ?
O4 Ca1 C1 109.26(8) . . ?
O1 Ca1 C1 25.59(7) . . ?
O2 Ca1 C1 145.28(7) 7_665 . ?
O3 Ca1 C1 94.85(8) 4_656 . ?
O3 Ca1 C1 93.31(8) 7_665 . ?
O2 Ca1 C1 26.47(6) . . ?
O6 Ca1 C1 76.50(8) . . ?
O1 Ca1 C1 144.10(7) 4_656 . ?
C2 Ca1 C1 98.37(8) . . ?
O5 Ca1 C1 90.32(9) 8_566 7_665 ?
O4 Ca1 C1 101.90(9) . 7_665 ?
O1 Ca1 C1 144.74(9) . 7_665 ?
O2 Ca1 C1 26.06(8) 7_665 7_665 ?
O3 Ca1 C1 143.78(10) 4_656 7_665 ?
O3 Ca1 C1 26.02(9) 7_665 7_665 ?
O2 Ca1 C1 92.76(8) . 7_665 ?
O6 Ca1 C1 84.50(8) . 7_665 ?
O1 Ca1 C1 93.39(8) 4_656 7_665 ?
C2 Ca1 C1 86.68(8) . 7_665 ?
C1 Ca1 C1 119.23(7) . 7_665 ?
O3 Na1 O6 89.45(9) 7_665 . ?
O3 Na1 O4 104.73(10) 7_665 3_456 ?
O6 Na1 O4 94.76(9) . 3_456 ?
O3 Na1 O4 135.07(11) 7_665 7_655 ?
O6 Na1 O4 123.27(9) . 7_655 ?
O4 Na1 O4 102.29(8) 3_456 7_655 ?
O3 Na1 O2 71.87(9) 7_665 . ?
O6 Na1 O2 76.70(9) . . ?
O4 Na1 O2 170.68(10) 3_456 . ?
O4 Na1 O2 85.72(8) 7_655 . ?
O3 Na1 O5 80.01(8) 7_665 3_456 ?
O6 Na1 O5 138.86(10) . 3_456 ?
O4 Na1 O5 51.22(7) 3_456 3_456 ?
O4 Na1 O5 90.02(8) 7_655 3_456 ?
O2 Na1 O5 134.52(9) . 3_456 ?
O3 Na1 C2 150.20(11) 7_665 7_655 ?
O6 Na1 C2 97.04(9) . 7_655 ?
O4 Na1 C2 103.67(9) 3_456 7_655 ?
O4 Na1 C2 26.45(7) 7_655 7_655 ?
O2 Na1 C2 81.35(9) . 7_655 ?
O5 Na1 C2 111.73(9) 3_456 7_655 ?
O3 Na1 C2 87.67(9) 7_665 3_456 ?
O6 Na1 C2 114.75(10) . 3_456 ?
O4 Na1 C2 26.16(7) 3_456 3_456 ?
O4 Na1 C2 102.27(8) 7_655 3_456 ?
O2 Na1 C2 156.85(10) . 3_456 ?
O5 Na1 C2 26.21(7) 3_456 3_456 ?
C2 Na1 C2 115.22(7) 7_655 3_456 ?
O3 Na1 O5 167.66(8) 7_665 7_655 ?
O6 Na1 O5 81.72(8) . 7_655 ?
O4 Na1 O5 84.68(8) 3_456 7_655 ?
O4 Na1 O5 47.48(7) 7_655 7_655 ?
O2 Na1 O5 97.58(8) . 7_655 ?
O5 Na1 O5 112.29(7) 3_456 7_655 ?
C2 Na1 O5 25.56(7) 7_655 7_655 ?
C2 Na1 O5 103.83(8) 3_456 7_655 ?
O3 Na1 O1 65.99(8) 7_665 6_557 ?
O6 Na1 O1 138.28(9) . 6_557 ?
O4 Na1 O1 123.03(8) 3_456 6_557 ?
O4 Na1 O1 69.24(8) 7_655 6_557 ?
O2 Na1 O1 64.09(9) . 6_557 ?
O5 Na1 O1 72.09(8) 3_456 6_557 ?
C2 Na1 O1 90.88(8) 7_655 6_557 ?
C2 Na1 O1 98.13(8) 3_456 6_557 ?
O5 Na1 O1 115.79(8) 7_655 6_557 ?
O3 Na1 Na1 140.31(9) 7_665 5_556 ?
O6 Na1 Na1 120.40(10) . 5_556 ?
O4 Na1 Na1 51.66(7) 3_456 5_556 ?
O4 Na1 Na1 50.63(6) 7_655 5_556 ?
O2 Na1 Na1 136.12(9) . 5_556 ?
O5 Na1 Na1 60.31(7) 3_456 5_556 ?
C2 Na1 Na1 57.87(7) 7_655 5_556 ?
C2 Na1 Na1 57.35(7) 3_456 5_556 ?
O5 Na1 Na1 51.98(6) 7_655 5_556 ?
O1 Na1 Na1 98.44(8) 6_557 5_556 ?
O3 Na1 Ca1 47.53(5) 7_665 . ?
O6 Na1 Ca1 48.46(6) . . ?
O4 Na1 Ca1 123.25(8) 3_456 . ?
O4 Na1 Ca1 132.98(7) 7_655 . ?
O2 Na1 Ca1 48.00(6) . . ?
O5 Na1 Ca1 126.23(7) 3_456 . ?
C2 Na1 Ca1 119.90(7) 7_655 . ?
C2 Na1 Ca1 123.53(7) 3_456 . ?
O5 Na1 Ca1 120.59(6) 7_655 . ?
O1 Na1 Ca1 92.47(6) 6_557 . ?
Na1 Na1 Ca1 168.83(8) 5_556 . ?
O5 Na2 O1 152.00(11) 3_556 . ?
O5 Na2 O6 94.89(9) 3_556 5_656 ?
O1 Na2 O6 100.07(9) . 5_656 ?
O5 Na2 O3 86.68(8) 3_556 4_656 ?
O1 Na2 O3 74.64(9) . 4_656 ?
O6 Na2 O3 169.81(12) 5_656 4_656 ?
O5 Na2 O2 81.46(9) 3_556 6_657 ?
O1 Na2 O2 72.54(9) . 6_657 ?
O6 Na2 O2 101.16(10) 5_656 6_657 ?
O3 Na2 O2 69.08(9) 4_656 6_657 ?
O5 Na2 O4 102.92(9) 3_556 . ?
O1 Na2 O4 90.96(9) . . ?
O6 Na2 O4 117.60(9) 5_656 . ?
O3 Na2 O4 71.65(8) 4_656 . ?
O2 Na2 O4 140.15(9) 6_657 . ?
O5 Na2 C2 114.63(10) 3_556 5_656 ?
O1 Na2 C2 77.02(9) . 5_656 ?
O6 Na2 C2 23.21(7) 5_656 5_656 ?
O3 Na2 C2 149.41(10) 4_656 5_656 ?
O2 Na2 C2 91.65(9) 6_657 5_656 ?
O4 Na2 C2 120.33(8) . 5_656 ?
O5 Na2 Ca1 129.85(8) 3_556 . ?
O1 Na2 Ca1 48.76(6) . . ?
O6 Na2 Ca1 132.51(7) 5_656 . ?
O3 Na2 Ca1 49.96(5) 4_656 . ?
O2 Na2 Ca1 100.60(7) 6_657 . ?
O4 Na2 Ca1 46.28(5) . . ?
C2 Na2 Ca1 115.38(7) 5_656 . ?
O5 Na2 Ca1 44.15(6) 3_556 6_657 ?
O1 Na2 Ca1 108.75(8) . 6_657 ?
O6 Na2 Ca1 126.22(7) 5_656 6_657 ?
O3 Na2 Ca1 49.99(5) 4_656 6_657 ?
O2 Na2 Ca1 50.17(6) 6_657 6_657 ?
O4 Na2 Ca1 106.48(6) . 6_657 ?
C2 Na2 Ca1 132.90(8) 5_656 6_657 ?
Ca1 Na2 Ca1 99.95(4) . 6_657 ?
O5 Na2 Na1 54.23(7) 3_556 5_656 ?
O1 Na2 Na1 137.79(9) . 5_656 ?
O6 Na2 Na1 40.81(6) 5_656 5_656 ?
O3 Na2 Na1 140.46(7) 4_656 5_656 ?
O2 Na2 Na1 96.45(7) 6_657 5_656 ?
O4 Na2 Na1 118.50(7) . 5_656 ?
C2 Na2 Na1 62.38(7) 5_656 5_656 ?
Ca1 Na2 Na1 162.89(6) . 5_656 ?
Ca1 Na2 Na1 92.02(4) 6_657 5_656 ?
O5 Na2 Ca1 117.47(8) 3_556 4_646 ?
O1 Na2 Ca1 45.07(6) . 4_646 ?
O6 Na2 Ca1 77.28(7) 5_656 4_646 ?
O3 Na2 Ca1 93.05(8) 4_656 4_646 ?
O2 Na2 Ca1 42.03(6) 6_657 4_646 ?
O4 Na2 Ca1 136.01(6) . 4_646 ?
C2 Na2 Ca1 58.22(6) 5_656 4_646 ?
Ca1 Na2 Ca1 92.04(3) . 4_646 ?
Ca1 Na2 Ca1 92.10(4) 6_657 4_646 ?
Na1 Na2 Ca1 99.75(5) 5_656 4_646 ?
O5 Na2 Na1 102.39(8) 3_556 6_657 ?
O1 Na2 Na1 50.70(7) . 6_657 ?
O6 Na2 Na1 133.73(7) 5_656 6_657 ?
O3 Na2 Na1 36.44(8) 4_656 6_657 ?
O2 Na2 Na1 41.65(6) 6_657 6_657 ?
O4 Na2 Na1 99.95(6) . 6_657 ?
C2 Na2 Na1 114.12(7) 5_656 6_657 ?
Ca1 Na2 Na1 59.54(3) . 6_657 ?
Ca1 Na2 Na1 58.29(3) 6_657 6_657 ?
Na1 Na2 Na1 137.55(5) 5_656 6_657 ?
Ca1 Na2 Na1 56.62(3) 4_646 6_657 ?
O1 C1 O3 120.9(3) . . ?
O1 C1 O2 120.6(3) . . ?
O3 C1 O2 118.4(2) . . ?
O1 C1 Ca1 57.88(18) . . ?
O3 C1 Ca1 175.2(2) . . ?
O2 C1 Ca1 62.89(18) . . ?
O1 C1 Ca1 177.3(2) . 7_655 ?
O3 C1 Ca1 60.70(13) . 7_655 ?
O2 C1 Ca1 57.83(15) . 7_655 ?
Ca1 C1 Ca1 120.70(9) . 7_655 ?
O1 C1 Ca1 63.55(16) . 4_646 ?
O3 C1 Ca1 58.67(13) . 4_646 ?
O2 C1 Ca1 167.2(2) . 4_646 ?
Ca1 C1 Ca1 118.90(9) . 4_646 ?
Ca1 C1 Ca1 118.50(13) 7_655 4_646 ?
O6 C2 O5 122.7(3) . . ?
O6 C2 O4 118.9(3) . . ?
O5 C2 O4 118.4(3) . . ?
O6 C2 Ca1 66.77(16) . . ?
O5 C2 Ca1 151.21(19) . . ?
O4 C2 Ca1 58.74(15) . . ?
O6 C2 Na1 131.3(2) . 7_665 ?
O5 C2 Na1 78.33(16) . 7_665 ?
O4 C2 Na1 59.34(14) . 7_665 ?
Ca1 C2 Na1 76.80(7) . 7_665 ?
O6 C2 Na1 161.3(2) . 3_556 ?
O5 C2 Na1 65.40(16) . 3_556 ?
O4 C2 Na1 57.07(15) . 3_556 ?
Ca1 C2 Na1 115.24(10) . 3_556 ?
Na1 C2 Na1 64.78(7) 7_665 3_556 ?
O6 C2 Na2 48.14(14) . 5_656 ?
O5 C2 Na2 97.31(18) . 5_656 ?
O4 C2 Na2 126.47(18) . 5_656 ?
Ca1 C2 Na2 106.36(9) . 5_656 ?
Na1 C2 Na2 174.17(11) 7_665 5_656 ?
Na1 C2 Na2 117.10(10) 3_556 5_656 ?
C1 O1 Na2 149.0(2) . . ?
C1 O1 Ca1 96.5(2) . . ?
Na2 O1 Ca1 86.31(9) . . ?
C1 O1 Ca1 91.2(2) . 4_646 ?
Na2 O1 Ca1 96.45(9) . 4_646 ?
Ca1 O1 Ca1 160.23(11) . 4_646 ?
C1 O1 Na1 119.9(2) . 6_657 ?
Na2 O1 Na1 91.11(8) . 6_657 ?
Ca1 O1 Na1 81.26(7) . 6_657 ?
Ca1 O1 Na1 79.12(7) 4_646 6_657 ?
C1 O2 Ca1 96.11(19) . 7_655 ?
C1 O2 Na1 138.4(2) . . ?
Ca1 O2 Na1 90.16(8) 7_655 . ?
C1 O2 Na2 124.5(2) . 6_557 ?
Ca1 O2 Na2 94.55(8) 7_655 6_557 ?
Na1 O2 Na2 95.69(9) . 6_557 ?
C1 O2 Ca1 90.64(19) . . ?
Ca1 O2 Ca1 173.08(10) 7_655 . ?
Na1 O2 Ca1 85.78(8) . . ?
Na2 O2 Ca1 80.30(7) 6_557 . ?
C1 O3 Na1 124.6(2) . 7_655 ?
C1 O3 Na2 130.6(2) . 4_646 ?
Na1 O3 Na2 104.79(13) 7_655 4_646 ?
C1 O3 Ca1 95.63(15) . 4_646 ?
Na1 O3 Ca1 93.14(8) 7_655 4_646 ?
Na2 O3 Ca1 82.72(7) 4_646 4_646 ?
C1 O3 Ca1 93.28(14) . 7_655 ?
Na1 O3 Ca1 90.72(8) 7_655 7_655 ?
Na2 O3 Ca1 83.22(8) 4_646 7_655 ?
Ca1 O3 Ca1 165.94(11) 4_646 7_655 ?
C2 O4 Ca1 94.17(17) . . ?
C2 O4 Na1 96.76(18) . 3_556 ?
Ca1 O4 Na1 165.79(11) . 3_556 ?
C2 O4 Na1 94.21(16) . 7_665 ?
Ca1 O4 Na1 92.50(8) . 7_665 ?
Na1 O4 Na1 77.71(8) 3_556 7_665 ?
C2 O4 Na2 112.73(17) . . ?
Ca1 O4 Na2 79.05(7) . . ?
Na1 O4 Na2 104.83(9) 3_556 . ?
Na1 O4 Na2 152.13(10) 7_665 . ?
C2 O5 Ca1 134.46(19) . 8_565 ?
C2 O5 Na2 119.93(19) . 3_456 ?
Ca1 O5 Na2 91.42(8) 8_565 3_456 ?
C2 O5 Na1 88.39(17) . 3_556 ?
Ca1 O5 Na1 90.48(8) 8_565 3_556 ?
Na2 O5 Na1 135.38(12) 3_456 3_556 ?
C2 O5 Na1 76.11(16) . 7_665 ?
Ca1 O5 Na1 143.48(11) 8_565 7_665 ?
Na2 O5 Na1 85.39(8) 3_456 7_665 ?
Na1 O5 Na1 67.71(7) 3_556 7_665 ?
C2 O6 Na1 143.4(2) . . ?
C2 O6 Na2 108.66(18) . 5_656 ?
Na1 O6 Na2 97.72(9) . 5_656 ?
C2 O6 Ca1 86.67(17) . . ?
Na1 O6 Ca1 88.75(8) . . ?
Na2 O6 Ca1 140.51(11) 5_656 . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.135
