#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:44:48 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180094 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/40/7054074.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_7054074
loop_
_publ_author_name
'Zhang, Chunjing'
'Chen, Yanyan'
'Ma, Huiyuan'
'Yu, Tingting'
'Liu, Bo'
'Pang, Haijun'
_publ_section_title
;
 Synthesis and structural characterization of 3d--4f heterometallic
 coordination polymers: from cluster to chain
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1364
_journal_paper_doi               10.1039/c3nj41064a
_journal_volume                  37
_journal_year                    2013
_chemical_formula_sum            'C16 H48 Ce3 Mn2 Na O31'
_chemical_formula_weight         1289.75
_chemical_name_systematic
;
?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   16.681(6)
_cell_length_b                   18.988(6)
_cell_length_c                   15.587(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_cell_volume                     4937(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1579
_diffrn_reflns_av_sigmaI/netI    0.1121
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27837
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.61
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 150
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.284
_exptl_absorpt_correction_T_max  0.631
_exptl_absorpt_correction_T_min  0.538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tetragonal-prism
_exptl_crystal_F_000             2284.0
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.000
_refine_diff_density_min         -1.385
_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4492
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.930
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0578
_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)+(0.0696P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1478
_reflns_number_gt                2926
_reflns_number_total             4492
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3nj41064a.txt
_cod_data_source_block           cyy
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/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 
;
_cod_original_sg_symbol_H-M      'Pnma '
_cod_database_code               7054074
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'
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
Ce2 Ce -0.06238(3) 0.65140(3) 0.10066(3) 0.02759(18) Uani 1 1 d .
Ce1 Ce 0.05452(5) 0.7500 -0.06736(5) 0.0323(2) Uani 1 2 d S
Mn2 Mn -0.13703(13) 0.7500 -0.04711(13) 0.0313(5) Uani 1 2 d S
Mn1 Mn 0.09110(12) 0.7500 0.13551(13) 0.0270(5) Uani 1 2 d S
Na1 Na -0.2545(4) 0.7500 0.2302(4) 0.0514(16) Uani 1 2 d S
C10 C 0.0891(7) 0.6244(6) 0.2441(7) 0.042(3) Uani 1 1 d .
C9 C -0.2343(6) 0.6254(6) -0.0130(7) 0.038(3) Uani 1 1 d .
O1 O -0.0157(6) 0.7500 -0.2072(7) 0.056(3) Uani 1 2 d S
O2 O -0.0598(4) 0.6838(4) -0.0453(4) 0.0338(16) Uani 1 1 d .
O9W O -0.3225(9) 0.7500 0.0977(9) 0.089(4) Uani 1 2 d S
O5 O 0.1974(6) 0.7500 -0.0336(7) 0.061(4) Uani 1 2 d S
O8W O -0.0217(5) 0.5423(4) 0.0374(5) 0.0468(19) Uani 1 1 d .
O7 O -0.1537(4) 0.6640(4) 0.2232(5) 0.0425(18) Uani 1 1 d .
O8 O -0.2260(4) 0.6823(4) -0.0579(4) 0.0398(17) Uani 1 1 d .
O9 O 0.0265(5) 0.6044(4) 0.2106(5) 0.0469(19) Uani 1 1 d .
O10 O -0.1388(5) 0.7500 0.0704(5) 0.030(2) Uani 1 2 d S
O11 O -0.1875(4) 0.6049(4) 0.0432(5) 0.0463(19) Uani 1 1 d .
O12 O 0.2070(5) 0.7500 0.1084(6) 0.037(2) Uani 1 2 d S
O13 O 0.0640(4) 0.6840(3) 0.0557(4) 0.0331(16) Uani 1 1 d .
O14 O -0.1447(6) 0.7500 -0.1744(6) 0.044(3) Uani 1 2 d S
O15 O -0.1216(5) 0.5554(4) 0.1961(5) 0.048(2) Uani 1 1 d .
O16 O -0.0126(5) 0.7500 0.1723(6) 0.032(2) Uani 1 2 d S
O7W O 0.1041(7) 0.6408(5) -0.1343(6) 0.096(4) Uani 1 1 d .
C8 C -0.3069(8) 0.5803(6) -0.0333(9) 0.065(4) Uani 1 1 d .
H8A H -0.3080 0.5404 0.0045 0.098 Uiso 1 1 calc R
H8B H -0.3038 0.5643 -0.0916 0.098 Uiso 1 1 calc R
H8C H -0.3548 0.6076 -0.0256 0.098 Uiso 1 1 calc R
C7 C 0.1303(9) 0.5803(8) 0.3102(8) 0.090(5) Uani 1 1 d .
H7A H 0.1784 0.6036 0.3287 0.134 Uiso 1 1 calc R
H7B H 0.1437 0.5353 0.2859 0.134 Uiso 1 1 calc R
H7C H 0.0953 0.5736 0.3584 0.134 Uiso 1 1 calc R
C6 C -0.1555(7) 0.5998(7) 0.2440(8) 0.048(3) Uani 1 1 d .
C5 C 0.2375(10) 0.7500 0.0305(11) 0.054(5) Uani 1 2 d S
C4 C 0.3242(11) 0.7500 0.0301(13) 0.117(11) Uani 1 2 d S
H4A H 0.3432 0.7500 -0.0280 0.176 Uiso 1 2 calc SR
H4B H 0.3435 0.7087 0.0591 0.176 Uiso 0.50 1 calc PR
H4C H 0.3435 0.7913 0.0591 0.176 Uiso 0.50 1 calc PR
C3 C -0.1918(10) 0.5767(7) 0.3233(9) 0.087(5) Uani 1 1 d .
H3A H -0.2434 0.5565 0.3115 0.130 Uiso 1 1 calc R
H3B H -0.1980 0.6162 0.3611 0.130 Uiso 1 1 calc R
H3C H -0.1581 0.5420 0.3499 0.130 Uiso 1 1 calc R
C2 C -0.1079(14) 0.7500 -0.3184(14) 0.129(11) Uani 1 2 d S
H2A H -0.1651 0.7500 -0.3253 0.194 Uiso 1 2 calc SR
H2B H -0.0857 0.7087 -0.3449 0.194 Uiso 0.50 1 calc PR
H2C H -0.0857 0.7913 -0.3449 0.194 Uiso 0.50 1 calc PR
C1 C -0.0880(11) 0.7500 -0.2262(10) 0.047(4) Uani 1 2 d S
O3 O 0.1271(4) 0.6808(4) 0.2229(4) 0.0376(17) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 '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'
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
O13 Ce2 O10 103.0(2) . .
O13 Ce2 O16 66.7(3) . .
O10 Ce2 O16 69.1(3) . .
O13 Ce2 O2 67.7(2) . .
O10 Ce2 O2 66.6(3) . .
O16 Ce2 O2 104.3(3) . .
O13 Ce2 O8W 81.3(2) . .
O10 Ce2 O8W 140.6(3) . .
O16 Ce2 O8W 142.3(3) . .
O2 Ce2 O8W 79.8(2) . .
O13 Ce2 O11 140.2(2) . .
O10 Ce2 O11 75.3(2) . .
O16 Ce2 O11 140.5(3) . .
O2 Ce2 O11 75.8(2) . .
O8W Ce2 O11 77.2(3) . .
O13 Ce2 O9 75.8(2) . .
O10 Ce2 O9 140.8(3) . .
O16 Ce2 O9 75.0(3) . .
O2 Ce2 O9 139.8(2) . .
O8W Ce2 O9 78.5(3) . .
O11 Ce2 O9 130.3(2) . .
O13 Ce2 O7 141.0(2) . .
O10 Ce2 O7 74.8(3) . .
O16 Ce2 O7 76.7(3) . .
O2 Ce2 O7 137.5(2) . .
O8W Ce2 O7 125.5(2) . .
O11 Ce2 O7 77.9(3) . .
O9 Ce2 O7 82.3(3) . .
O13 Ce2 O15 136.3(2) . .
O10 Ce2 O15 118.9(3) . .
O16 Ce2 O15 115.6(3) . .
O2 Ce2 O15 139.1(2) . .
O8W Ce2 O15 74.4(2) . .
O11 Ce2 O15 67.9(2) . .
O9 Ce2 O15 64.1(2) . .
O7 Ce2 O15 51.4(2) . .
O13 Ce2 C6 144.7(3) . .
O10 Ce2 C6 97.8(3) . .
O16 Ce2 C6 95.3(3) . .
O2 Ce2 C6 147.5(3) . .
O8W Ce2 C6 100.2(3) . .
O11 Ce2 C6 72.6(3) . .
O9 Ce2 C6 70.1(3) . .
O7 Ce2 C6 25.6(3) . .
O15 Ce2 C6 25.8(3) . .
O13 Ce2 Mn1 33.67(16) . .
O10 Ce2 Mn1 90.10(17) . .
O16 Ce2 Mn1 33.8(2) . .
O2 Ce2 Mn1 89.82(16) . .
O8W Ce2 Mn1 110.35(18) . .
O11 Ce2 Mn1 162.60(17) . .
O9 Ce2 Mn1 67.05(17) . .
O7 Ce2 Mn1 107.79(17) . .
O15 Ce2 Mn1 128.69(18) . .
C6 Ce2 Mn1 119.6(2) . .
O13 Ce2 Mn2 88.87(17) . .
O10 Ce2 Mn2 33.9(2) . .
O16 Ce2 Mn2 90.76(18) . .
O2 Ce2 Mn2 33.34(16) . .
O8W Ce2 Mn2 108.55(18) . .
O11 Ce2 Mn2 67.43(17) . .
O9 Ce2 Mn2 162.21(18) . .
O7 Ce2 Mn2 105.08(18) . .
O15 Ce2 Mn2 133.08(18) . .
C6 Ce2 Mn2 122.8(2) . .
Mn1 Ce2 Mn2 95.18(5) . .
O13 Ce1 O13 66.1(3) 8_575 .
O13 Ce1 O2 103.3(2) 8_575 .
O13 Ce1 O2 68.7(2) . .
O13 Ce1 O2 68.7(2) 8_575 8_575
O13 Ce1 O2 103.3(2) . 8_575
O2 Ce1 O2 65.9(3) . 8_575
O13 Ce1 O5 75.7(2) 8_575 .
O13 Ce1 O5 75.7(2) . .
O2 Ce1 O5 140.7(2) . .
O2 Ce1 O5 140.7(2) 8_575 .
O13 Ce1 O7W 142.2(3) 8_575 .
O13 Ce1 O7W 82.6(3) . .
O2 Ce1 O7W 83.2(3) . .
O2 Ce1 O7W 142.9(3) 8_575 .
O5 Ce1 O7W 76.3(3) . .
O13 Ce1 O7W 82.6(3) 8_575 8_575
O13 Ce1 O7W 142.2(3) . 8_575
O2 Ce1 O7W 142.9(3) . 8_575
O2 Ce1 O7W 83.2(3) 8_575 8_575
O5 Ce1 O7W 76.3(3) . 8_575
O7W Ce1 O7W 114.6(6) . 8_575
O13 Ce1 O1 140.2(2) 8_575 .
O13 Ce1 O1 140.2(2) . .
O2 Ce1 O1 74.9(3) . .
O2 Ce1 O1 74.9(3) 8_575 .
O5 Ce1 O1 130.7(3) . .
O7W Ce1 O1 77.6(2) . .
O7W Ce1 O1 77.6(2) 8_575 .
O13 Ce1 Mn2 89.23(16) 8_575 .
O13 Ce1 Mn2 89.23(16) . .
O2 Ce1 Mn2 33.24(16) . .
O2 Ce1 Mn2 33.24(16) 8_575 .
O5 Ce1 Mn2 161.9(2) . .
O7W Ce1 Mn2 112.1(3) . .
O7W Ce1 Mn2 112.1(3) 8_575 .
O1 Ce1 Mn2 67.4(2) . .
O13 Ce1 Mn1 33.57(16) 8_575 .
O13 Ce1 Mn1 33.57(16) . .
O2 Ce1 Mn1 90.60(16) . .
O2 Ce1 Mn1 90.60(16) 8_575 .
O5 Ce1 Mn1 66.6(2) . .
O7W Ce1 Mn1 110.6(2) . .
O7W Ce1 Mn1 110.6(2) 8_575 .
O1 Ce1 Mn1 162.7(2) . .
Mn2 Ce1 Mn1 95.28(6) . .
O13 Ce1 Ce2 35.24(16) 8_575 8_575
O13 Ce1 Ce2 74.09(15) . 8_575
O2 Ce1 Ce2 74.90(16) . 8_575
O2 Ce1 Ce2 36.69(16) 8_575 8_575
O5 Ce1 Ce2 110.8(2) . 8_575
O7W Ce1 Ce2 152.5(3) . 8_575
O7W Ce1 Ce2 92.9(3) 8_575 8_575
O1 Ce1 Ce2 111.6(2) . 8_575
Mn2 Ce1 Ce2 54.27(3) . 8_575
Mn1 Ce1 Ce2 54.20(3) . 8_575
O13 Ce1 Ce2 74.09(15) 8_575 .
O13 Ce1 Ce2 35.24(16) . .
O2 Ce1 Ce2 36.69(16) . .
O2 Ce1 Ce2 74.90(16) 8_575 .
O5 Ce1 Ce2 110.8(2) . .
O7W Ce1 Ce2 92.9(3) . .
O7W Ce1 Ce2 152.5(3) 8_575 .
O1 Ce1 Ce2 111.6(2) . .
Mn2 Ce1 Ce2 54.27(3) . .
Mn1 Ce1 Ce2 54.20(3) . .
Ce2 Ce1 Ce2 59.66(3) 8_575 .
O2 Mn2 O2 88.6(4) 8_575 .
O2 Mn2 O10 89.8(3) 8_575 .
O2 Mn2 O10 89.8(3) . .
O2 Mn2 O8 174.7(3) 8_575 .
O2 Mn2 O8 94.9(3) . .
O10 Mn2 O8 94.2(3) . .
O2 Mn2 O8 94.9(3) 8_575 8_575
O2 Mn2 O8 174.7(3) . 8_575
O10 Mn2 O8 94.2(3) . 8_575
O8 Mn2 O8 81.4(4) . 8_575
O2 Mn2 O14 93.5(3) 8_575 .
O2 Mn2 O14 93.5(3) . .
O10 Mn2 O14 175.4(4) . .
O8 Mn2 O14 82.3(3) . .
O8 Mn2 O14 82.3(3) 8_575 .
O2 Mn2 Ce1 44.7(2) 8_575 .
O2 Mn2 Ce1 44.7(2) . .
O10 Mn2 Ce1 96.5(3) . .
O8 Mn2 Ce1 137.8(2) . .
O8 Mn2 Ce1 137.8(2) 8_575 .
O14 Mn2 Ce1 88.1(3) . .
O2 Mn2 Ce2 46.0(2) 8_575 8_575
O2 Mn2 Ce2 96.8(2) . 8_575
O10 Mn2 Ce2 44.81(15) . 8_575
O8 Mn2 Ce2 137.0(2) . 8_575
O8 Mn2 Ce2 88.5(2) 8_575 8_575
O14 Mn2 Ce2 137.65(15) . 8_575
Ce1 Mn2 Ce2 71.66(4) . 8_575
O2 Mn2 Ce2 96.8(2) 8_575 .
O2 Mn2 Ce2 46.0(2) . .
O10 Mn2 Ce2 44.81(15) . .
O8 Mn2 Ce2 88.5(2) . .
O8 Mn2 Ce2 137.0(2) 8_575 .
O14 Mn2 Ce2 137.65(15) . .
Ce1 Mn2 Ce2 71.66(4) . .
Ce2 Mn2 Ce2 71.13(5) 8_575 .
O16 Mn1 O13 88.8(3) . .
O16 Mn1 O13 88.8(3) . 8_575
O13 Mn1 O13 86.9(4) . 8_575
O16 Mn1 O12 174.0(4) . .
O13 Mn1 O12 95.5(3) . .
O13 Mn1 O12 95.5(3) 8_575 .
O16 Mn1 O3 94.1(3) . 8_575
O13 Mn1 O3 176.5(3) . 8_575
O13 Mn1 O3 95.1(3) 8_575 8_575
O12 Mn1 O3 81.5(3) . 8_575
O16 Mn1 O3 94.1(3) . .
O13 Mn1 O3 95.1(3) . .
O13 Mn1 O3 176.5(3) 8_575 .
O12 Mn1 O3 81.5(3) . .
O3 Mn1 O3 82.8(4) 8_575 .
O16 Mn1 Ce2 45.40(17) . 8_575
O13 Mn1 Ce2 95.0(2) . 8_575
O13 Mn1 Ce2 44.6(2) 8_575 8_575
O12 Mn1 Ce2 137.83(14) . 8_575
O3 Mn1 Ce2 88.4(2) 8_575 8_575
O3 Mn1 Ce2 137.8(2) . 8_575
O16 Mn1 Ce2 45.40(17) . .
O13 Mn1 Ce2 44.6(2) . .
O13 Mn1 Ce2 95.0(2) 8_575 .
O12 Mn1 Ce2 137.83(14) . .
O3 Mn1 Ce2 137.8(2) 8_575 .
O3 Mn1 Ce2 88.4(2) . .
Ce2 Mn1 Ce2 71.15(5) 8_575 .
O16 Mn1 Ce1 97.4(3) . .
O13 Mn1 Ce1 44.2(2) . .
O13 Mn1 Ce1 44.2(2) 8_575 .
O12 Mn1 Ce1 88.6(3) . .
O3 Mn1 Ce1 137.0(2) 8_575 .
O3 Mn1 Ce1 137.0(2) . .
Ce2 Mn1 Ce1 71.55(4) 8_575 .
Ce2 Mn1 Ce1 71.55(4) . .
O16 Mn1 Na1 122.6(3) . 6_656
O13 Mn1 Na1 128.5(2) . 6_656
O13 Mn1 Na1 128.5(2) 8_575 6_656
O12 Mn1 Na1 51.5(3) . 6_656
O3 Mn1 Na1 48.1(2) 8_575 6_656
O3 Mn1 Na1 48.1(2) . 6_656
Ce2 Mn1 Na1 136.38(7) 8_575 6_656
Ce2 Mn1 Na1 136.38(7) . 6_656
Ce1 Mn1 Na1 140.02(13) . 6_656
O9W Na1 O7 107.7(4) . 8_575
O9W Na1 O7 107.7(4) . .
O7 Na1 O7 88.2(4) 8_575 .
O9W Na1 O3 82.8(4) . 6_556
O7 Na1 O3 162.2(4) 8_575 6_556
O7 Na1 O3 102.5(2) . 6_556
O9W Na1 O3 82.8(4) . 3_465
O7 Na1 O3 102.5(2) 8_575 3_465
O7 Na1 O3 162.2(4) . 3_465
O3 Na1 O3 63.9(3) 6_556 3_465
O9W Na1 O12 136.9(5) . 6_556
O7 Na1 O12 102.8(3) 8_575 6_556
O7 Na1 O12 102.8(3) . 6_556
O3 Na1 O12 61.2(3) 6_556 6_556
O3 Na1 O12 61.2(3) 3_465 6_556
O9W Na1 Mn1 100.3(4) . 6_556
O7 Na1 Mn1 125.8(2) 8_575 6_556
O7 Na1 Mn1 125.8(2) . 6_556
O3 Na1 Mn1 36.57(17) 6_556 6_556
O3 Na1 Mn1 36.57(17) 3_465 6_556
O12 Na1 Mn1 36.6(2) 6_556 6_556
O9 C10 O3 124.5(10) . .
O9 C10 C7 120.7(11) . .
O3 C10 C7 114.6(11) . .
O11 C9 O8 125.4(9) . .
O11 C9 C8 118.3(10) . .
O8 C9 C8 116.3(10) . .
C1 O1 Ce1 132.0(10) . .
Mn2 O2 Ce1 102.0(3) . .
Mn2 O2 Ce2 100.6(3) . .
Ce1 O2 Ce2 107.5(2) . .
C5 O5 Ce1 136.3(10) . .
C6 O7 Na1 130.0(7) . .
C6 O7 Ce2 96.9(7) . .
Na1 O7 Ce2 123.3(3) . .
C9 O8 Mn2 125.3(6) . .
C10 O9 Ce2 134.7(7) . .
Mn2 O10 Ce2 101.2(3) . 8_575
Mn2 O10 Ce2 101.2(3) . .
Ce2 O10 Ce2 108.1(3) 8_575 .
C9 O11 Ce2 133.4(6) . .
C5 O12 Mn1 125.1(9) . .
C5 O12 Na1 143.0(9) . 6_656
Mn1 O12 Na1 91.9(4) . 6_656
Mn1 O13 Ce1 102.2(3) . .
Mn1 O13 Ce2 101.8(3) . .
Ce1 O13 Ce2 109.7(3) . .
C1 O14 Mn2 126.8(9) . .
C6 O15 Ce2 92.4(7) . .
Mn1 O16 Ce2 100.8(3) . .
Mn1 O16 Ce2 100.8(3) . 8_575
Ce2 O16 Ce2 106.8(4) . 8_575
O7 C6 O15 118.9(11) . .
O7 C6 C3 121.6(11) . .
O15 C6 C3 119.4(12) . .
O7 C6 Ce2 57.4(6) . .
O15 C6 Ce2 61.8(6) . .
C3 C6 Ce2 171.5(9) . .
O5 C5 O12 123.5(14) . .
O5 C5 C4 123.5(16) . .
O12 C5 C4 113.0(15) . .
O14 C1 O1 125.8(14) . .
O14 C1 C2 117.5(16) . .
O1 C1 C2 116.7(17) . .
C10 O3 Mn1 125.3(7) . .
C10 O3 Na1 139.2(7) . 6_656
Mn1 O3 Na1 95.3(3) . 6_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce2 O13 2.306(6) .
Ce2 O10 2.313(5) .
Ce2 O16 2.332(5) .
Ce2 O2 2.358(7) .
Ce2 O8W 2.392(7) .
Ce2 O11 2.437(7) .
Ce2 O9 2.436(7) .
Ce2 O7 2.455(7) .
Ce2 O15 2.551(7) .
Ce2 C6 2.892(12) .
Ce2 Mn1 3.2179(18) .
Ce2 Mn2 3.2188(18) .
Ce1 O13 2.297(7) 8_575
Ce1 O13 2.297(7) .
Ce1 O2 2.310(6) .
Ce1 O2 2.310(6) 8_575
Ce1 O5 2.441(11) .
Ce1 O7W 2.464(9) .
Ce1 O7W 2.464(9) 8_575
Ce1 O1 2.474(10) .
Ce1 Mn2 3.211(2) .
Ce1 Mn1 3.221(2) .
Ce1 Ce2 3.7638(11) 8_575
Mn2 O2 1.800(7) 8_575
Mn2 O2 1.800(7) .
Mn2 O10 1.832(9) .
Mn2 O8 1.971(7) .
Mn2 O8 1.971(7) 8_575
Mn2 O14 1.988(10) .
Mn2 Ce2 3.2188(18) 8_575
Mn1 O16 1.823(8) .
Mn1 O13 1.822(6) .
Mn1 O13 1.822(6) 8_575
Mn1 O12 1.980(9) .
Mn1 O3 1.986(7) 8_575
Mn1 O3 1.986(7) .
Mn1 Ce2 3.2179(18) 8_575
Mn1 Na1 3.318(7) 6_656
Na1 O9W 2.356(16) .
Na1 O7 2.347(8) 8_575
Na1 O7 2.347(8) .
Na1 O3 2.482(8) 6_556
Na1 O3 2.482(8) 3_465
Na1 O12 2.597(12) 6_556
Na1 Mn1 3.318(7) 6_556
C10 O9 1.227(13) .
C10 O3 1.288(12) .
C10 C7 1.495(15) .
C9 O11 1.235(12) .
C9 O8 1.295(12) .
C9 C8 1.517(14) .
O1 C1 1.243(19) .
O5 C5 1.203(18) .
O7 C6 1.261(13) .
O10 Ce2 2.313(5) 8_575
O12 C5 1.315(17) .
O12 Na1 2.597(12) 6_656
O14 C1 1.243(19) .
O15 C6 1.261(13) .
O16 Ce2 2.332(5) 8_575
C6 C3 1.444(16) .
C5 C4 1.45(2) .
C2 C1 1.47(2) .
O3 Na1 2.482(8) 6_656
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.241 0.528 0.027 1998.6 421.9
