#------------------------------------------------------------------------------
#$Date: 2022-09-21 18:44:46 +0300 (Wed, 21 Sep 2022) $
#$Revision: 278046 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/04/4340466.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4340466
loop_
_publ_author_name
'Luo, Min'
'Wang, GenXiang'
'Lin, Chensheng'
'Ye, Ning'
'Zhou, Yuqiao'
'Cheng, Wendan'
_publ_section_title
;
 Na4La2(CO3)5 and CsNa5Ca5(CO3)8: Two New Carbonates as UV Nonlinear
 Optical Materials.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8098
_journal_paper_doi               10.1021/ic501089f
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C8 Ca5 Cs Na5 O24'
_chemical_formula_weight         928.34
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           186
_space_group_name_Hall           'P 6c -2c'
_space_group_name_H-M_alt        'P 63 m c'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   10.0845(5)
_cell_length_b                   10.0845(5)
_cell_length_c                   12.7055(12)
_cell_measurement_reflns_used    3087
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5127
_cell_measurement_theta_min      2.3321
_cell_volume                     1119.00(13)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device
;
Mercury70 (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8358
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.33
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_exptl_absorpt_coefficient_mu    3.017
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8945
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.755
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.1000
_exptl_crystal_size_mid          0.0500
_exptl_crystal_size_min          0.0500
_refine_diff_density_max         1.162
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.133
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         999
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0476P)²+2.8011P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.0930
_reflns_number_gt                969
_reflns_number_total             999
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501089f_si_002.cif
_cod_data_source_block           x
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4340466--4340467.cif.
;
_cod_original_sg_symbol_Hall     'P 6c -2c '
_cod_original_sg_symbol_H-M      P63mc
_cod_database_code               4340466
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'
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
Cs1 Cs 0.3333 0.6667 0.32815(7) 0.0243(2) Uani 1 6 d S
Ca1 Ca 1.0000 1.0000 0.49492(19) 0.0117(5) Uani 1 6 d S
Ca2 Ca 0.50505(10) 0.49495(10) 0.06018(13) 0.0156(3) Uani 1 2 d S
Na1 Na 1.14536(18) 0.85464(18) 0.1714(2) 0.0206(7) Uani 1 2 d S
Ca3 Ca 1.3681(3) 1.18405(13) 0.38451(16) 0.0161(5) Uani 0.33 2 d SP
Na2 Na 1.3681(3) 1.18405(13) 0.38451(16) 0.0161(5) Uani 0.67 2 d SP
C1 C 1.1664(4) 1.3329(9) 0.5196(6) 0.0133(14) Uani 1 2 d S
C2 C 0.3333 0.6667 0.0685(10) 0.012(3) Uani 1 6 d S
C3 C 1.0000 1.0000 0.2705(10) 0.010(2) Uani 1 6 d S
C4 C 0.9637(8) 0.4819(4) 0.2853(6) 0.0161(15) Uani 1 2 d S
O1 O 1.0000 1.0000 0.1729(9) 0.024(2) Uiso 1 6 d S
O2 O 1.2386(3) 1.4772(6) 0.5265(4) 0.0216(11) Uiso 1 2 d S
O3 O 1.2388(4) 1.2582(4) 0.5152(3) 0.0186(8) Uiso 1 1 d .
O4 O 0.2604(3) 0.5208(6) 0.0697(4) 0.0207(11) Uiso 1 2 d S
O5 O 0.9209(6) 0.4605(3) 0.3823(4) 0.0208(13) Uiso 1 2 d S
O6 O 0.9842(5) 0.3825(5) 0.2381(4) 0.0296(9) Uiso 1 1 d .
O7 O 0.8950(12) 0.8931(12) 0.3247(11) 0.031(2) Uiso 0.33 1 d P
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'
Cs Cs -0.3680 2.1192 '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'
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
O2 Cs1 O2 56.76(18) 2_765 1_445
O2 Cs1 O2 56.76(17) 2_765 3_575
O2 Cs1 O2 56.76(17) 1_445 3_575
O2 Cs1 C4 132.86(17) 2_765 1_455
O2 Cs1 C4 82.44(12) 1_445 1_455
O2 Cs1 C4 82.44(12) 3_575 1_455
O2 Cs1 C4 82.44(12) 2_765 2_655
O2 Cs1 C4 82.44(12) 1_445 2_655
O2 Cs1 C4 132.86(17) 3_575 2_655
C4 Cs1 C4 117.29(7) 1_455 2_655
O2 Cs1 C4 82.44(12) 2_765 3_675
O2 Cs1 C4 132.86(17) 1_445 3_675
O2 Cs1 C4 82.44(12) 3_575 3_675
C4 Cs1 C4 117.29(7) 1_455 3_675
C4 Cs1 C4 117.29(7) 2_655 3_675
O2 Cs1 C2 146.71(11) 2_765 .
O2 Cs1 C2 146.71(11) 1_445 .
O2 Cs1 C2 146.71(11) 3_575 .
C4 Cs1 C2 80.43(13) 1_455 .
C4 Cs1 C2 80.43(13) 2_655 .
C4 Cs1 C2 80.43(13) 3_675 .
O2 Cs1 O6 83.22(12) 2_765 2_655
O2 Cs1 O6 100.81(8) 1_445 2_655
O2 Cs1 O6 139.88(12) 3_575 2_655
C4 Cs1 O6 131.02(11) 1_455 2_655
C4 Cs1 O6 21.63(9) 2_655 2_655
C4 Cs1 O6 96.16(9) 3_675 2_655
C2 Cs1 O6 70.57(8) . 2_655
O2 Cs1 O6 83.22(12) 2_765 7_675
O2 Cs1 O6 139.88(12) 1_445 7_675
O2 Cs1 O6 100.81(8) 3_575 7_675
C4 Cs1 O6 131.02(11) 1_455 7_675
C4 Cs1 O6 96.16(9) 2_655 7_675
C4 Cs1 O6 21.63(9) 3_675 7_675
C2 Cs1 O6 70.57(8) . 7_675
O6 Cs1 O6 74.76(15) 2_655 7_675
O2 Cs1 O6 100.81(8) 2_765 8_655
O2 Cs1 O6 83.22(11) 1_445 8_655
O2 Cs1 O6 139.88(12) 3_575 8_655
C4 Cs1 O6 96.16(9) 1_455 8_655
C4 Cs1 O6 21.63(9) 2_655 8_655
C4 Cs1 O6 131.02(11) 3_675 8_655
C2 Cs1 O6 70.57(8) . 8_655
O6 Cs1 O6 37.50(15) 2_655 8_655
O6 Cs1 O6 109.51(8) 7_675 8_655
O2 Cs1 O6 100.81(8) 2_765 3_675
O2 Cs1 O6 139.88(12) 1_445 3_675
O2 Cs1 O6 83.22(11) 3_575 3_675
C4 Cs1 O6 96.16(9) 1_455 3_675
C4 Cs1 O6 131.02(11) 2_655 3_675
C4 Cs1 O6 21.63(9) 3_675 3_675
C2 Cs1 O6 70.57(8) . 3_675
O6 Cs1 O6 109.51(8) 2_655 3_675
O6 Cs1 O6 37.50(15) 7_675 3_675
O6 Cs1 O6 136.41(15) 8_655 3_675
O2 Cs1 O6 139.88(12) 2_765 1_455
O2 Cs1 O6 83.22(12) 1_445 1_455
O2 Cs1 O6 100.81(8) 3_575 1_455
C4 Cs1 O6 21.63(9) 1_455 1_455
C4 Cs1 O6 96.16(9) 2_655 1_455
C4 Cs1 O6 131.02(11) 3_675 1_455
C2 Cs1 O6 70.57(8) . 1_455
O6 Cs1 O6 109.51(8) 2_655 1_455
O6 Cs1 O6 136.41(15) 7_675 1_455
O6 Cs1 O6 74.76(15) 8_655 1_455
O6 Cs1 O6 109.51(8) 3_675 1_455
O1 Ca1 O7 153.7(3) 4_775 2_765
O1 Ca1 O7 153.7(3) 4_775 8_655
O7 Ca1 O7 26.3(5) 2_765 8_655
O1 Ca1 O7 153.7(3) 4_775 7_775
O7 Ca1 O7 24.9(5) 2_765 7_775
O7 Ca1 O7 45.1(5) 8_655 7_775
O1 Ca1 O7 153.7(3) 4_775 3_675
O7 Ca1 O7 45.1(5) 2_765 3_675
O7 Ca1 O7 52.6(5) 8_655 3_675
O7 Ca1 O7 26.3(5) 7_775 3_675
O1 Ca1 O7 153.7(3) 4_775 9_565
O7 Ca1 O7 52.6(5) 2_765 9_565
O7 Ca1 O7 45.1(5) 8_655 9_565
O7 Ca1 O7 45.1(5) 7_775 9_565
O7 Ca1 O7 24.9(5) 3_675 9_565
O1 Ca1 O7 153.7(3) 4_775 .
O7 Ca1 O7 45.1(5) 2_765 .
O7 Ca1 O7 24.9(5) 8_655 .
O7 Ca1 O7 52.6(5) 7_775 .
O7 Ca1 O7 45.1(5) 3_675 .
O7 Ca1 O7 26.3(5) 9_565 .
O1 Ca1 O3 84.13(11) 4_775 9_565
O7 Ca1 O3 69.7(3) 2_765 9_565
O7 Ca1 O3 81.5(3) 8_655 9_565
O7 Ca1 O3 83.8(3) 7_775 9_565
O7 Ca1 O3 110.1(3) 3_675 9_565
O7 Ca1 O3 122.1(3) 9_565 9_565
O7 Ca1 O3 106.2(3) . 9_565
O1 Ca1 O3 84.13(11) 4_775 .
O7 Ca1 O3 83.8(3) 2_765 .
O7 Ca1 O3 110.1(3) 8_655 .
O7 Ca1 O3 69.7(3) 7_775 .
O7 Ca1 O3 81.5(3) 3_675 .
O7 Ca1 O3 106.2(3) 9_565 .
O7 Ca1 O3 122.1(3) . .
O3 Ca1 O3 67.36(16) 9_565 .
O1 Ca1 O3 84.13(11) 4_775 3_675
O7 Ca1 O3 81.5(3) 2_765 3_675
O7 Ca1 O3 69.7(3) 8_655 3_675
O7 Ca1 O3 106.2(3) 7_775 3_675
O7 Ca1 O3 122.1(3) 3_675 3_675
O7 Ca1 O3 110.1(3) 9_565 3_675
O7 Ca1 O3 83.8(3) . 3_675
O3 Ca1 O3 51.95(16) 9_565 3_675
O3 Ca1 O3 118.97(4) . 3_675
O1 Ca1 O3 84.13(11) 4_775 8_655
O7 Ca1 O3 106.2(3) 2_765 8_655
O7 Ca1 O3 122.1(3) 8_655 8_655
O7 Ca1 O3 81.5(3) 7_775 8_655
O7 Ca1 O3 69.7(3) 3_675 8_655
O7 Ca1 O3 83.8(3) 9_565 8_655
O7 Ca1 O3 110.1(3) . 8_655
O3 Ca1 O3 118.97(4) 9_565 8_655
O3 Ca1 O3 51.95(16) . 8_655
O3 Ca1 O3 165.9(2) 3_675 8_655
O1 Ca1 O3 84.13(11) 4_775 7_775
O7 Ca1 O3 110.1(3) 2_765 7_775
O7 Ca1 O3 83.8(3) 8_655 7_775
O7 Ca1 O3 122.1(3) 7_775 7_775
O7 Ca1 O3 106.2(3) 3_675 7_775
O7 Ca1 O3 81.5(3) 9_565 7_775
O7 Ca1 O3 69.7(3) . 7_775
O3 Ca1 O3 118.97(4) 9_565 7_775
O3 Ca1 O3 165.9(2) . 7_775
O3 Ca1 O3 67.36(16) 3_675 7_775
O3 Ca1 O3 118.97(4) 8_655 7_775
O5 Ca2 O2 95.66(17) 5_564 4_774
O5 Ca2 O2 95.66(17) 5_564 5_454
O2 Ca2 O2 70.2(3) 4_774 5_454
O5 Ca2 O6 148.83(13) 5_564 2_655
O2 Ca2 O6 83.44(17) 4_774 2_655
O2 Ca2 O6 112.99(17) 5_454 2_655
O5 Ca2 O6 148.83(13) 5_564 8_655
O2 Ca2 O6 112.99(17) 4_774 8_655
O2 Ca2 O6 83.44(17) 5_454 8_655
O6 Ca2 O6 52.1(2) 2_655 8_655
O5 Ca2 O3 78.62(9) 5_564 4_774
O2 Ca2 O3 51.45(14) 4_774 4_774
O2 Ca2 O3 119.84(17) 5_454 4_774
O6 Ca2 O3 76.60(13) 2_655 4_774
O6 Ca2 O3 128.67(13) 8_655 4_774
O5 Ca2 O3 78.62(9) 5_564 10_444
O2 Ca2 O3 119.84(17) 4_774 10_444
O2 Ca2 O3 51.45(14) 5_454 10_444
O6 Ca2 O3 128.67(13) 2_655 10_444
O6 Ca2 O3 76.60(13) 8_655 10_444
O3 Ca2 O3 154.38(17) 4_774 10_444
O5 Ca2 O4 75.46(18) 5_564 2_665
O2 Ca2 O4 119.29(17) 4_774 2_665
O2 Ca2 O4 167.20(18) 5_454 2_665
O6 Ca2 O4 77.92(16) 2_655 2_665
O6 Ca2 O4 99.33(17) 8_655 2_665
O3 Ca2 O4 68.06(14) 4_774 2_665
O3 Ca2 O4 116.80(16) 10_444 2_665
O5 Ca2 O4 75.46(18) 5_564 .
O2 Ca2 O4 167.20(18) 4_774 .
O2 Ca2 O4 119.29(17) 5_454 .
O6 Ca2 O4 99.33(17) 2_655 .
O6 Ca2 O4 77.92(16) 8_655 .
O3 Ca2 O4 116.80(16) 4_774 .
O3 Ca2 O4 68.06(14) 10_444 .
O4 Ca2 O4 50.0(2) 2_665 .
O5 Ca2 C4 165.5(2) 5_564 2_655
O2 Ca2 C4 96.16(18) 4_774 2_655
O2 Ca2 C4 96.16(18) 5_454 2_655
O6 Ca2 C4 26.25(10) 2_655 2_655
O6 Ca2 C4 26.25(10) 8_655 2_655
O3 Ca2 C4 102.49(8) 4_774 2_655
O3 Ca2 C4 102.49(8) 10_444 2_655
O4 Ca2 C4 91.48(19) 2_665 2_655
O4 Ca2 C4 91.48(19) . 2_655
O5 Ca2 C1 89.16(15) 5_564 4_774
O2 Ca2 C1 25.51(18) 4_774 4_774
O2 Ca2 C1 95.31(19) 5_454 4_774
O6 Ca2 C1 76.67(17) 2_655 4_774
O6 Ca2 C1 122.00(18) 8_655 4_774
O3 Ca2 C1 26.14(15) 4_774 4_774
O3 Ca2 C1 142.24(17) 10_444 4_774
O4 Ca2 C1 93.78(17) 2_665 4_774
O4 Ca2 C1 142.93(19) . 4_774
C4 Ca2 C1 98.00(16) 2_655 4_774
O5 Ca2 C1 89.16(15) 5_564 5_454
O2 Ca2 C1 95.31(19) 4_774 5_454
O2 Ca2 C1 25.51(18) 5_454 5_454
O6 Ca2 C1 122.00(18) 2_655 5_454
O6 Ca2 C1 76.67(17) 8_655 5_454
O3 Ca2 C1 142.24(17) 4_774 5_454
O3 Ca2 C1 26.14(15) 10_444 5_454
O4 Ca2 C1 142.94(19) 2_665 5_454
O4 Ca2 C1 93.78(17) . 5_454
C4 Ca2 C1 98.00(16) 2_655 5_454
C1 Ca2 C1 119.9(3) 4_774 5_454
O4 Na1 O6 84.83(15) 3_665 3_775
O4 Na1 O6 84.83(15) 3_665 9
O6 Na1 O6 121.6(2) 3_775 9
O4 Na1 O3 73.75(15) 3_665 5_564
O6 Na1 O3 81.45(15) 3_775 5_564
O6 Na1 O3 147.25(17) 9 5_564
O4 Na1 O3 73.75(15) 3_665 11_674
O6 Na1 O3 147.25(17) 3_775 11_674
O6 Na1 O3 81.45(15) 9 11_674
O3 Na1 O3 69.06(19) 5_564 11_674
O4 Na1 O1 147.7(3) 3_665 .
O6 Na1 O1 109.40(16) 3_775 .
O6 Na1 O1 109.40(16) 9 .
O3 Na1 O1 79.8(3) 5_564 .
O3 Na1 O1 79.8(3) 11_674 .
O4 Na1 O7 158.8(3) 3_665 2_765
O6 Na1 O7 76.0(3) 3_775 2_765
O6 Na1 O7 97.3(3) 9 2_765
O3 Na1 O7 111.6(3) 5_564 2_765
O3 Na1 O7 127.5(3) 11_674 2_765
O1 Na1 O7 50.9(3) . 2_765
O4 Na1 O7 158.8(3) 3_665 8_655
O6 Na1 O7 97.3(3) 3_775 8_655
O6 Na1 O7 76.0(3) 9 8_655
O3 Na1 O7 127.5(3) 5_564 8_655
O3 Na1 O7 111.6(3) 11_674 8_655
O1 Na1 O7 50.9(3) . 8_655
O7 Na1 O7 24.4(5) 2_765 8_655
O4 Na1 C3 173.6(3) 3_665 .
O6 Na1 C3 98.19(17) 3_775 .
O6 Na1 C3 98.19(17) 9 .
O3 Na1 C3 101.1(2) 5_564 .
O3 Na1 C3 101.1(2) 11_674 .
O1 Na1 C3 25.9(4) . .
O7 Na1 C3 26.6(3) 2_765 .
O7 Na1 C3 26.6(3) 8_655 .
O4 Na1 Ca1 105.82(16) 3_665 4_774
O6 Na1 Ca1 119.06(12) 3_775 4_774
O6 Na1 Ca1 119.06(12) 9 4_774
O3 Na1 Ca1 47.99(10) 5_564 4_774
O3 Na1 Ca1 47.99(10) 11_674 4_774
O1 Na1 Ca1 41.9(3) . 4_774
O7 Na1 Ca1 91.6(3) 2_765 4_774
O7 Na1 Ca1 91.6(3) 8_655 4_774
C3 Na1 Ca1 67.8(2) . 4_774
O4 Na1 Ca2 49.03(5) 3_665 3_665
O6 Na1 Ca2 128.95(15) 3_775 3_665
O6 Na1 Ca2 46.79(12) 9 3_665
O3 Na1 Ca2 101.11(13) 5_564 3_665
O3 Na1 Ca2 48.70(10) 11_674 3_665
O1 Na1 Ca2 121.31(15) . 3_665
O7 Na1 Ca2 142.1(2) 2_765 3_665
O7 Na1 Ca2 118.1(2) 8_655 3_665
C3 Na1 Ca2 130.13(6) . 3_665
Ca1 Na1 Ca2 96.69(7) 4_774 3_665
O4 Na1 Ca2 49.03(5) 3_665 2_765
O6 Na1 Ca2 46.79(12) 3_775 2_765
O6 Na1 Ca2 128.95(15) 9 2_765
O3 Na1 Ca2 48.70(10) 5_564 2_765
O3 Na1 Ca2 101.11(13) 11_674 2_765
O1 Na1 Ca2 121.31(15) . 2_765
O7 Na1 Ca2 118.1(2) 2_765 2_765
O7 Na1 Ca2 142.1(2) 8_655 2_765
C3 Na1 Ca2 130.13(6) . 2_765
Ca1 Na1 Ca2 96.69(7) 4_774 2_765
Ca2 Na1 Ca2 97.57(10) 3_665 2_765
O5 Ca3 O5 104.2(3) 3_775 2_765
O5 Ca3 O3 137.94(18) 3_775 .
O5 Ca3 O3 80.80(16) 2_765 .
O5 Ca3 O3 80.80(16) 3_775 9_565
O5 Ca3 O3 137.93(18) 2_765 9_565
O3 Ca3 O3 69.76(18) . 9_565
O5 Ca3 O7 113.5(3) 3_775 2_765
O5 Ca3 O7 137.1(3) 2_765 2_765
O3 Ca3 O7 84.4(3) . 2_765
O3 Ca3 O7 70.2(3) 9_565 2_765
O5 Ca3 O7 137.1(3) 3_775 7_775
O5 Ca3 O7 113.5(3) 2_765 7_775
O3 Ca3 O7 70.2(3) . 7_775
O3 Ca3 O7 84.4(3) 9_565 7_775
O7 Ca3 O7 24.4(5) 2_765 7_775
O5 Ca3 O6 51.47(15) 3_775 3_775
O5 Ca3 O6 118.93(18) 2_765 3_775
O3 Ca3 O6 157.82(17) . 3_775
O3 Ca3 O6 97.12(14) 9_565 3_775
O7 Ca3 O6 74.1(3) 2_765 3_775
O7 Ca3 O6 91.3(3) 7_775 3_775
O5 Ca3 O6 118.93(18) 3_775 8_765
O5 Ca3 O6 51.47(15) 2_765 8_765
O3 Ca3 O6 97.12(14) . 8_765
O3 Ca3 O6 157.82(16) 9_565 8_765
O7 Ca3 O6 91.3(3) 2_765 8_765
O7 Ca3 O6 74.1(3) 7_775 8_765
O6 Ca3 O6 89.1(2) 3_775 8_765
O5 Ca3 O4 72.97(15) 3_775 5_665
O5 Ca3 O4 72.97(15) 2_765 5_665
O3 Ca3 O4 68.73(14) . 5_665
O3 Ca3 O4 68.73(14) 9_565 5_665
O7 Ca3 O4 136.5(3) 2_765 5_665
O7 Ca3 O4 136.5(3) 7_775 5_665
O6 Ca3 O4 124.38(13) 3_775 5_665
O6 Ca3 O4 124.38(13) 8_765 5_665
O5 Ca3 C4 26.26(18) 3_775 3_775
O5 Ca3 C4 109.3(2) 2_765 3_775
O3 Ca3 C4 161.72(18) . 3_775
O3 Ca3 C4 93.47(17) 9_565 3_775
O7 Ca3 C4 97.0(3) 2_765 3_775
O7 Ca3 C4 116.7(3) 7_775 3_775
O6 Ca3 C4 26.06(14) 3_775 3_775
O6 Ca3 C4 101.07(19) 8_765 3_775
O4 Ca3 C4 98.97(15) 5_665 3_775
O5 Ca3 C4 109.3(2) 3_775 2_765
O5 Ca3 C4 26.26(18) 2_765 2_765
O3 Ca3 C4 93.47(17) . 2_765
O3 Ca3 C4 161.72(18) 9_565 2_765
O7 Ca3 C4 116.7(3) 2_765 2_765
O7 Ca3 C4 97.0(3) 7_775 2_765
O6 Ca3 C4 101.07(19) 3_775 2_765
O6 Ca3 C4 26.06(14) 8_765 2_765
O4 Ca3 C4 98.97(15) 5_665 2_765
C4 Ca3 C4 102.0(3) 3_775 2_765
O5 Ca3 Ca1 124.59(13) 3_775 .
O5 Ca3 Ca1 124.59(13) 2_765 .
O3 Ca3 Ca1 46.04(10) . .
O3 Ca3 Ca1 46.04(10) 9_565 .
O7 Ca3 Ca1 43.4(3) 2_765 .
O7 Ca3 Ca1 43.4(3) 7_775 .
O6 Ca3 Ca1 111.96(12) 3_775 .
O6 Ca3 Ca1 111.96(11) 8_765 .
O4 Ca3 Ca1 95.97(13) 5_665 .
C4 Ca3 Ca1 126.15(15) 3_775 .
C4 Ca3 Ca1 126.15(15) 2_765 .
O2 C1 O3 120.6(3) . .
O2 C1 O3 120.6(3) . 8_655
O3 C1 O3 118.8(7) . 8_655
O2 C1 Ca2 58.21(15) . 6_665
O3 C1 Ca2 172.2(5) . 6_665
O3 C1 Ca2 63.1(2) 8_655 6_665
O2 C1 Ca2 58.21(15) . 4_775
O3 C1 Ca2 63.1(2) . 4_775
O3 C1 Ca2 172.2(5) 8_655 4_775
Ca2 C1 Ca2 113.9(3) 6_665 4_775
O2 C1 Cs1 43.8(4) . 1_665
O3 C1 Cs1 111.2(3) . 1_665
O3 C1 Cs1 111.2(3) 8_655 1_665
Ca2 C1 Cs1 73.59(14) 6_665 1_665
Ca2 C1 Cs1 73.59(14) 4_775 1_665
O4 C2 O4 119.99(3) 3_565 .
O4 C2 O4 119.99(3) 3_565 2_665
O4 C2 O4 119.98(3) . 2_665
O4 C2 Ca2 60.05(2) 3_565 3_565
O4 C2 Ca2 60.05(2) . 3_565
O4 C2 Ca2 178.7(9) 2_665 3_565
O4 C2 Ca2 60.05(2) 3_565 2_665
O4 C2 Ca2 178.7(9) . 2_665
O4 C2 Ca2 60.05(2) 2_665 2_665
Ca2 C2 Ca2 119.88(3) 3_565 2_665
O4 C2 Cs1 89.3(6) 3_565 .
O4 C2 Cs1 89.3(6) . .
O4 C2 Cs1 89.3(6) 2_665 .
Ca2 C2 Cs1 92.0(2) 3_565 .
Ca2 C2 Cs1 92.0(2) 2_665 .
O1 C3 O7 122.8(7) . .
O1 C3 O7 122.8(7) . 2_765
O7 C3 O7 93.4(10) . 2_765
O1 C3 O7 122.8(7) . 7_775
O7 C3 O7 114.4(15) . 7_775
O7 C3 O7 48.3(9) 2_765 7_775
O1 C3 O7 122.8(7) . 8_655
O7 C3 O7 48.3(9) . 8_655
O7 C3 O7 51.1(10) 2_765 8_655
O7 C3 O7 93.4(10) 7_775 8_655
O1 C3 O7 122.8(7) . 3_675
O7 C3 O7 93.4(10) . 3_675
O7 C3 O7 93.4(10) 2_765 3_675
O7 C3 O7 51.1(10) 7_775 3_675
O7 C3 O7 114.4(15) 8_655 3_675
O1 C3 O7 122.8(7) . 9_565
O7 C3 O7 51.1(10) . 9_565
O7 C3 O7 114.4(15) 2_765 9_565
O7 C3 O7 93.4(10) 7_775 9_565
O7 C3 O7 93.4(10) 8_655 9_565
O7 C3 O7 48.3(9) 3_675 9_565
O1 C3 Na1 63.6(2) . 3_675
O7 C3 Na1 66.1(6) . 3_675
O7 C3 Na1 154.0(5) 2_765 3_675
O7 C3 Na1 154.0(5) 7_775 3_675
O7 C3 Na1 103.3(5) 8_655 3_675
O7 C3 Na1 103.3(5) 3_675 3_675
O7 C3 Na1 66.1(6) 9_565 3_675
O1 C3 Na1 63.6(2) . .
O7 C3 Na1 103.3(5) . .
O7 C3 Na1 66.1(6) 2_765 .
O7 C3 Na1 103.3(5) 7_775 .
O7 C3 Na1 66.1(6) 8_655 .
O7 C3 Na1 154.0(5) 3_675 .
O7 C3 Na1 154.0(5) 9_565 .
Na1 C3 Na1 101.8(3) 3_675 .
O1 C3 Na1 63.6(2) . 2_765
O7 C3 Na1 154.0(5) . 2_765
O7 C3 Na1 103.3(5) 2_765 2_765
O7 C3 Na1 66.1(6) 7_775 2_765
O7 C3 Na1 154.0(5) 8_655 2_765
O7 C3 Na1 66.1(6) 3_675 2_765
O7 C3 Na1 103.3(5) 9_565 2_765
Na1 C3 Na1 101.8(3) 3_675 2_765
Na1 C3 Na1 101.8(3) . 2_765
O6 C4 O6 121.0(7) . 9
O6 C4 O5 119.5(3) . .
O6 C4 O5 119.5(3) 9 .
O6 C4 Ca2 61.2(3) . 3_665
O6 C4 Ca2 61.2(3) 9 3_665
O5 C4 Ca2 167.7(5) . 3_665
O6 C4 Na2 65.7(3) . 2_755
O6 C4 Na2 161.5(5) 9 2_755
O5 C4 Na2 56.84(18) . 2_755
Ca2 C4 Na2 118.06(17) 3_665 2_755
O6 C4 Ca3 65.7(3) . 2_755
O6 C4 Ca3 161.5(5) 9 2_755
O5 C4 Ca3 56.84(18) . 2_755
Ca2 C4 Ca3 118.06(17) 3_665 2_755
Na2 C4 Ca3 0.00(5) 2_755 2_755
O6 C4 Na2 161.5(5) . 3_675
O6 C4 Na2 65.7(3) 9 3_675
O5 C4 Na2 56.84(18) . 3_675
Ca2 C4 Na2 118.06(17) 3_665 3_675
Na2 C4 Na2 102.8(2) 2_755 3_675
Ca3 C4 Na2 102.8(2) 2_755 3_675
O6 C4 Ca3 161.5(5) . 3_675
O6 C4 Ca3 65.7(3) 9 3_675
O5 C4 Ca3 56.84(18) . 3_675
Ca2 C4 Ca3 118.06(17) 3_665 3_675
Na2 C4 Ca3 102.8(2) 2_755 3_675
Ca3 C4 Ca3 102.8(2) 2_755 3_675
Na2 C4 Ca3 0.00(3) 3_675 3_675
O6 C4 Cs1 86.6(4) . 1_655
O6 C4 Cs1 86.6(4) 9 1_655
O5 C4 Cs1 97.3(4) . 1_655
Ca2 C4 Cs1 95.0(2) 3_665 1_655
Na2 C4 Cs1 111.58(18) 2_755 1_655
Ca3 C4 Cs1 111.58(18) 2_755 1_655
Na2 C4 Cs1 111.58(18) 3_675 1_655
Ca3 C4 Cs1 111.58(18) 3_675 1_655
C3 O1 Ca1 180.000(1) . 4_774
C3 O1 Na1 90.4(3) . 3_675
Ca1 O1 Na1 89.6(3) 4_774 3_675
C3 O1 Na1 90.4(3) . .
Ca1 O1 Na1 89.6(3) 4_774 .
Na1 O1 Na1 119.994(8) 3_675 .
C3 O1 Na1 90.4(3) . 2_765
Ca1 O1 Na1 89.6(3) 4_774 2_765
Na1 O1 Na1 119.993(8) 3_675 2_765
Na1 O1 Na1 119.995(8) . 2_765
C1 O2 Ca2 96.28(15) . 6_665
C1 O2 Ca2 96.28(15) . 4_775
Ca2 O2 Ca2 157.2(3) 6_665 4_775
C1 O2 Cs1 119.3(5) . 1_665
Ca2 O2 Cs1 95.15(13) 6_665 1_665
Ca2 O2 Cs1 95.15(13) 4_775 1_665
C1 O3 Ca3 138.9(4) . .
C1 O3 Na1 123.3(4) . 6_655
Ca3 O3 Na1 97.81(14) . 6_655
C1 O3 Ca1 94.6(4) . .
Ca3 O3 Ca1 89.69(14) . .
Na1 O3 Ca1 85.38(14) 6_655 .
C1 O3 Ca2 90.8(4) . 4_775
Ca3 O3 Ca2 90.88(13) . 4_775
Na1 O3 Ca2 85.79(13) 6_655 4_775
Ca1 O3 Ca2 171.15(17) . 4_775
C2 O4 Na1 148.0(7) . 2_655
C2 O4 Ca2 94.92(12) . 3_565
Na1 O4 Ca2 87.27(12) 2_655 3_565
C2 O4 Ca2 94.92(12) . .
Na1 O4 Ca2 87.27(12) 2_655 .
Ca2 O4 Ca2 168.7(2) 3_565 .
C2 O4 Na2 118.8(7) . 6_544
Na1 O4 Na2 93.20(19) 2_655 6_544
Ca2 O4 Na2 85.24(13) 3_565 6_544
Ca2 O4 Na2 85.24(13) . 6_544
C2 O4 Ca3 118.8(7) . 6_544
Na1 O4 Ca3 93.20(19) 2_655 6_544
Ca2 O4 Ca3 85.24(13) 3_565 6_544
Ca2 O4 Ca3 85.24(13) . 6_544
Na2 O4 Ca3 0.00(17) 6_544 6_544
C2 O4 Cs1 69.5(6) . .
Na1 O4 Cs1 78.47(16) 2_655 .
Ca2 O4 Cs1 94.27(13) 3_565 .
Ca2 O4 Cs1 94.27(13) . .
Na2 O4 Cs1 171.7(2) 6_544 .
Ca3 O4 Cs1 171.7(2) 6_544 .
C4 O5 Ca2 144.1(5) . 6_655
C4 O5 Na2 96.9(2) . 2_755
Ca2 O5 Na2 96.41(15) 6_655 2_755
C4 O5 Ca3 96.9(2) . 2_755
Ca2 O5 Ca3 96.41(15) 6_655 2_755
Na2 O5 Ca3 0.00(11) 2_755 2_755
C4 O5 Na2 96.9(2) . 3_675
Ca2 O5 Na2 96.41(15) 6_655 3_675
Na2 O5 Na2 135.8(3) 2_755 3_675
Ca3 O5 Na2 135.8(3) 2_755 3_675
C4 O5 Ca3 96.9(2) . 3_675
Ca2 O5 Ca3 96.41(15) 6_655 3_675
Na2 O5 Ca3 135.8(3) 2_755 3_675
Ca3 O5 Ca3 135.8(3) 2_755 3_675
Na2 O5 Ca3 0.00(10) 3_675 3_675
C4 O5 Cs1 62.3(4) . 1_655
Ca2 O5 Cs1 81.80(15) 6_655 1_655
Na2 O5 Cs1 111.81(13) 2_755 1_655
Ca3 O5 Cs1 111.81(13) 2_755 1_655
Na2 O5 Cs1 111.81(13) 3_675 1_655
Ca3 O5 Cs1 111.81(13) 3_675 1_655
C4 O6 Na1 151.9(5) . 2_755
C4 O6 Ca2 92.6(4) . 3_665
Na1 O6 Ca2 89.37(16) 2_755 3_665
C4 O6 Na2 88.2(4) . 2_755
Na1 O6 Na2 105.10(18) 2_755 2_755
Ca2 O6 Na2 146.8(2) 3_665 2_755
C4 O6 Ca3 88.2(4) . 2_755
Na1 O6 Ca3 105.10(18) 2_755 2_755
Ca2 O6 Ca3 146.8(2) 3_665 2_755
Na2 O6 Ca3 0.000(4) 2_755 2_755
C4 O6 Cs1 71.8(4) . 1_655
Na1 O6 Cs1 80.19(14) 2_755 1_655
Ca2 O6 Cs1 98.04(14) 3_665 1_655
Na2 O6 Cs1 113.57(15) 2_755 1_655
Ca3 O6 Cs1 113.57(15) 2_755 1_655
O7 O7 O7 120.000(12) 8_655 9_565
O7 O7 C3 65.9(5) 8_655 .
O7 O7 C3 64.4(5) 9_565 .
O7 O7 Ca1 77.5(2) 8_655 .
O7 O7 Ca1 76.9(2) 9_565 .
C3 O7 Ca1 96.5(8) . .
O7 O7 Ca3 77.8(2) 8_655 3_675
O7 O7 Ca3 155.3(3) 9_565 3_675
C3 O7 Ca3 139.6(7) . 3_675
Ca1 O7 Ca3 92.1(4) . 3_675
O7 O7 Na2 77.8(2) 8_655 3_675
O7 O7 Na2 155.3(3) 9_565 3_675
C3 O7 Na2 139.6(7) . 3_675
Ca1 O7 Na2 92.1(4) . 3_675
Ca3 O7 Na2 0.0 3_675 3_675
O7 O7 Na1 130.3(3) 8_655 3_675
O7 O7 Na1 77.8(2) 9_565 3_675
C3 O7 Na1 87.3(8) . 3_675
Ca1 O7 Na1 149.7(5) . 3_675
Ca3 O7 Na1 104.4(4) 3_675 3_675
Na2 O7 Na1 104.4(4) 3_675 3_675
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cs1 O2 3.015(6) 2_765
Cs1 O2 3.015(6) 1_445
Cs1 O2 3.015(6) 3_575
Cs1 C4 3.273(7) 1_455
Cs1 C4 3.273(7) 2_655
Cs1 C4 3.274(8) 3_675
Cs1 C2 3.299(13) .
Cs1 O6 3.440(4) 2_655
Cs1 O6 3.440(4) 7_675
Cs1 O6 3.440(4) 8_655
Cs1 O6 3.440(4) 3_675
Cs1 O6 3.440(4) 1_455
Ca1 O1 2.261(11) 4_775
Ca1 O7 2.412(14) 2_765
Ca1 O7 2.412(14) 8_655
Ca1 O7 2.412(14) 7_775
Ca1 O7 2.412(14) 3_675
Ca1 O7 2.412(14) 9_565
Ca1 O7 2.412(14) .
Ca1 O3 2.525(4) 9_565
Ca1 O3 2.525(4) .
Ca1 O3 2.525(4) 3_675
Ca1 O3 2.525(4) 8_655
Ca1 O3 2.525(4) 7_775
Ca2 O5 2.390(6) 5_564
Ca2 O2 2.4937(17) 4_774
Ca2 O2 2.4937(17) 5_454
Ca2 O6 2.517(5) 2_655
Ca2 O6 2.517(5) 8_655
Ca2 O3 2.601(4) 4_774
Ca2 O3 2.601(4) 10_444
Ca2 O4 2.6101(17) 2_665
Ca2 O4 2.6101(17) .
Ca2 C4 2.869(7) 2_655
Ca2 C1 2.916(4) 4_774
Ca2 C1 2.916(4) 5_454
Na1 O4 2.389(6) 3_665
Na1 O6 2.392(5) 3_775
Na1 O6 2.392(5) 9
Na1 O3 2.470(4) 5_564
Na1 O3 2.470(4) 11_674
Na1 O1 2.539(3) .
Na1 O7 2.594(13) 2_765
Na1 O7 2.594(13) 8_655
Na1 C3 2.834(6) .
Na1 Ca1 3.387(4) 4_774
Na1 Ca2 3.453(2) 3_665
Na1 Ca2 3.453(2) 2_765
Ca3 O5 2.437(3) 3_775
Ca3 O5 2.437(2) 2_765
Ca3 O3 2.448(4) .
Ca3 O3 2.448(4) 9_565
Ca3 O7 2.460(11) 2_765
Ca3 O7 2.460(11) 7_775
Ca3 O6 2.636(5) 3_775
Ca3 O6 2.636(5) 8_765
Ca3 O4 2.704(6) 5_665
Ca3 C4 2.890(5) 3_775
Ca3 C4 2.890(5) 2_765
C1 O2 1.263(9) .
C1 O3 1.285(5) .
C1 O3 1.285(5) 8_655
C1 Ca2 2.916(4) 6_665
C1 Ca2 2.916(4) 4_775
C1 Cs1 3.796(7) 1_665
C2 O4 1.274(5) 3_565
C2 O4 1.274(5) .
C2 O4 1.274(5) 2_665
C2 Ca2 3.0012(18) 3_565
C2 Ca2 3.0013(18) 2_665
C3 O1 1.240(17) .
C3 O7 1.271(13) .
C3 O7 1.271(13) 2_765
C3 O7 1.271(14) 7_775
C3 O7 1.271(13) 8_655
C3 O7 1.272(13) 3_675
C3 O7 1.272(13) 9_565
C3 Na1 2.834(6) 3_675
C3 Na1 2.834(6) 2_765
C4 O6 1.270(5) .
C4 O6 1.270(5) 9
C4 O5 1.288(9) .
C4 Ca2 2.869(7) 3_665
C4 Na2 2.890(5) 2_755
C4 Ca3 2.890(5) 2_755
C4 Na2 2.890(5) 3_675
C4 Ca3 2.890(5) 3_675
C4 Cs1 3.273(7) 1_655
O1 Ca1 2.261(11) 4_774
O1 Na1 2.539(3) 3_675
O1 Na1 2.539(3) 2_765
O2 Ca2 2.4937(17) 6_665
O2 Ca2 2.4938(17) 4_775
O2 Cs1 3.015(6) 1_665
O3 Na1 2.470(4) 6_655
O3 Ca2 2.601(4) 4_775
O4 Na1 2.388(6) 2_655
O4 Ca2 2.6101(17) 3_565
O4 Na2 2.704(6) 6_544
O4 Ca3 2.704(6) 6_544
O5 Ca2 2.390(6) 6_655
O5 Na2 2.437(2) 2_755
O5 Ca3 2.437(2) 2_755
O5 Na2 2.437(2) 3_675
O5 Ca3 2.437(2) 3_675
O5 Cs1 3.667(6) 1_655
O6 Na1 2.392(5) 2_755
O6 Ca2 2.517(5) 3_665
O6 Na2 2.636(5) 2_755
O6 Ca3 2.636(5) 2_755
O6 Cs1 3.440(4) 1_655
O7 O7 1.04(2) 8_655
O7 O7 1.10(2) 9_565
O7 Ca3 2.460(11) 3_675
O7 Na2 2.460(11) 3_675
O7 Na1 2.594(13) 3_675
