#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:21:41 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180431 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/00/7210090.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_7210090
loop_
_publ_author_name
'Zhang, Xiutang'
'Fan, Liming'
'Sun, Zhong'
'Zhang, Wei'
'Fan, Weiliu'
'Sun, Liming'
'Zhao, Xian'
_publ_section_title
;
 Syntheses, structures, and luminescence of four lanthanide metal--organic
 frameworks based on lanthanide-oxide chains with C2- or C3-symmetric
 trigonal-planar polycarboxylate ligands
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              4910
_journal_paper_doi               10.1039/c3ce27082c
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C50 H30.67 Ce N2 Na0.33 O8, 2(H2 O)'
_chemical_formula_sum            'C50 H34.67 Ce N2 Na0.33 O10'
_chemical_formula_weight         971.24
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_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            9
_cell_length_a                   29.5404(12)
_cell_length_b                   29.5404(12)
_cell_length_c                   14.9218(12)
_cell_measurement_reflns_used    2713
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      20.51
_cell_measurement_theta_min      2.39
_cell_volume                     11276.8(11)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20850
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.39
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.966
_exptl_absorpt_correction_T_max  0.7411
_exptl_absorpt_correction_T_min  0.6815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4425
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.33
_refine_diff_density_max         1.255
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         4907
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0640P)²+51.6133P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1073
_reflns_number_gt                4184
_reflns_number_total             4907
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c3ce27082c.txt
_cod_data_source_block           z1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7210090
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
C1 C 0.73555(13) 0.30546(13) 0.9746(2) 0.0307(7) Uani 1 1 d . . .
C2 C 0.77131(13) 0.29326(14) 0.9220(2) 0.0331(7) Uani 1 1 d . . .
C3 C 0.79637(17) 0.32250(16) 0.8484(3) 0.0514(11) Uani 1 1 d . . .
H3 H 0.7929 0.3513 0.8342 0.062 Uiso 1 1 calc R . .
C4 C 0.82676(19) 0.31025(18) 0.7944(3) 0.0587(13) Uani 1 1 d . . .
H4 H 0.8438 0.3312 0.7452 0.070 Uiso 1 1 calc R . .
C5 C 0.83207(15) 0.26716(16) 0.8129(3) 0.0410(8) Uani 1 1 d . . .
C6 C 0.80687(19) 0.23770(18) 0.8884(3) 0.0556(11) Uani 1 1 d . . .
H6 H 0.8101 0.2088 0.9027 0.067 Uiso 1 1 calc R . .
C7 C 0.77694(18) 0.25079(18) 0.9429(3) 0.0512(10) Uani 1 1 d . . .
H7 H 0.7607 0.2309 0.9936 0.061 Uiso 1 1 calc R . .
C8 C 0.86162(16) 0.25135(16) 0.7522(3) 0.0432(9) Uani 1 1 d . . .
C9 C 0.87151(17) 0.26766(18) 0.6646(3) 0.0509(10) Uani 1 1 d . . .
H9 H 0.8607 0.2902 0.6427 0.061 Uiso 1 1 calc R . .
C10 C 0.89754(19) 0.25081(19) 0.6085(3) 0.0560(11) Uani 1 1 d . A .
C11 C 0.91324(19) 0.21769(19) 0.6455(3) 0.0552(11) Uani 1 1 d . . .
H11 H 0.9312 0.2057 0.6106 0.066 Uiso 1 1 calc R . .
C12 C 0.90216(17) 0.20266(17) 0.7340(3) 0.0475(10) Uani 1 1 d . . .
C13 C 0.9095(2) 0.2688(2) 0.5141(3) 0.0816(17) Uani 1 1 d DU . .
C14 C 0.9616(3) 0.2894(4) 0.4847(6) 0.092(3) Uani 0.597(7) 1 d PDU A 1
H14 H 0.9860 0.2878 0.5221 0.110 Uiso 0.597(7) 1 calc PR A 1
C15 C 0.9769(5) 0.3121(5) 0.4003(7) 0.123(4) Uani 0.597(7) 1 d PDU A 1
H15 H 1.0112 0.3255 0.3810 0.147 Uiso 0.597(7) 1 calc PR A 1
C16 C 0.9407(5) 0.3145(5) 0.3457(8) 0.125(4) Uani 0.597(7) 1 d PDU A 1
H16 H 0.9506 0.3299 0.2894 0.150 Uiso 0.597(7) 1 calc PR A 1
C17 C 0.8882(6) 0.2935(5) 0.3751(8) 0.168(5) Uani 0.597(7) 1 d PDU A 1
H17 H 0.8641 0.2951 0.3370 0.201 Uiso 0.597(7) 1 calc PR A 1
C18 C 0.8713(4) 0.2702(4) 0.4601(7) 0.095(3) Uani 0.597(7) 1 d PDU A 1
H18 H 0.8370 0.2566 0.4792 0.114 Uiso 0.597(7) 1 calc PR A 1
C14' C 0.9371(5) 0.2544(5) 0.4567(8) 0.092(3) Uani 0.403(7) 1 d PD A 2
H14' H 0.9550 0.2389 0.4807 0.110 Uiso 0.403(7) 1 calc PR A 2
C15' C 0.9389(7) 0.2624(7) 0.3647(9) 0.123(4) Uani 0.403(7) 1 d PD A 2
H15' H 0.9580 0.2522 0.3289 0.147 Uiso 0.403(7) 1 calc PR A 2
C16' C 0.9129(7) 0.2853(7) 0.3254(11) 0.125(4) Uani 0.403(7) 1 d PD A 2
H16' H 0.9139 0.2906 0.2638 0.150 Uiso 0.403(7) 1 calc PR A 2
C17' C 0.8846(8) 0.3004(8) 0.3826(11) 0.168(5) Uani 0.403(7) 1 d PD A 2
H17' H 0.8668 0.3160 0.3583 0.201 Uiso 0.403(7) 1 calc PR A 2
C18' C 0.8830(6) 0.2923(6) 0.4753(11) 0.095(3) Uani 0.403(7) 1 d PD A 2
H18' H 0.8642 0.3025 0.5116 0.114 Uiso 0.403(7) 1 calc PR A 2
C19 C 0.91753(18) 0.16695(17) 0.7769(3) 0.0489(10) Uani 1 1 d . . .
C20 C 0.92276(17) 0.12994(17) 0.7276(3) 0.0467(10) Uani 1 1 d . . .
H20 H 0.9177 0.1280 0.6659 0.056 Uiso 1 1 calc R . .
C21 C 0.93538(16) 0.09602(16) 0.7694(3) 0.0423(9) Uani 1 1 d . . .
H21 H 0.9381 0.0710 0.7357 0.051 Uiso 1 1 calc R . .
C22 C 0.94400(17) 0.09894(17) 0.8606(3) 0.0458(10) Uani 1 1 d . . .
C23 C 0.9390(3) 0.1359(2) 0.9099(3) 0.0751(17) Uani 1 1 d . . .
H23 H 0.9446 0.1382 0.9715 0.090 Uiso 1 1 calc R . .
C24 C 0.9256(3) 0.1692(2) 0.8678(3) 0.0752(17) Uani 1 1 d . . .
H24 H 0.9220 0.1936 0.9017 0.090 Uiso 1 1 calc R . .
C25 C 0.95951(17) 0.06422(16) 0.9070(3) 0.0446(9) Uani 1 1 d . . .
Ce1 Ce 1.0000 0.0000 1.0000 0.02150(12) Uani 1 6 d S . .
Ce2 Ce 1.0000 0.0000 0.739197(19) 0.02308(11) Uani 1 3 d S . .
Na1 Na 0.6667 0.3333 0.8333 0.0277(6) Uani 1 6 d S . .
N1 N 0.87691(14) 0.21941(14) 0.7868(2) 0.0476(8) Uani 1 1 d . . .
H1 H 0.8706 0.2098 0.8420 0.057 Uiso 1 1 calc R . .
O1 O 0.71330(11) 0.28016(11) 1.04403(16) 0.0421(6) Uani 1 1 d . . .
O2 O 0.72789(9) 0.34161(9) 0.94629(15) 0.0306(5) Uani 1 1 d . . .
O3 O 0.96023(19) 0.06325(16) 0.9905(2) 0.0824(12) Uani 1 1 d U . .
O4 O 0.96994(9) 0.03437(9) 0.86141(16) 0.0343(5) Uani 1 1 d . . .
O1W O 0.9382(4) 0.1045(4) 0.1444(4) 0.245(6) 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'
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
O1 C1 O2 121.0(3) . .
O1 C1 C2 120.8(3) . .
O2 C1 C2 118.2(3) . .
O1 C1 Ce2 61.70(17) . 4_455
O2 C1 Ce2 59.32(16) . 4_455
C2 C1 Ce2 177.5(2) . 4_455
C3 C2 C7 118.9(3) . .
C3 C2 C1 119.6(3) . .
C7 C2 C1 121.4(3) . .
C2 C3 C4 121.4(3) . .
C2 C3 H3 119.3 . .
C4 C3 H3 119.3 . .
C3 C4 C5 120.8(4) . .
C3 C4 H4 119.6 . .
C5 C4 H4 119.6 . .
C4 C5 C6 117.7(3) . .
C4 C5 C8 121.5(4) . .
C6 C5 C8 120.8(3) . .
C7 C6 C5 121.0(4) . .
C7 C6 H6 119.5 . .
C5 C6 H6 119.5 . .
C2 C7 C6 120.2(4) . .
C2 C7 H7 119.9 . .
C6 C7 H7 119.9 . .
N1 C8 C9 121.8(3) . .
N1 C8 C5 116.5(3) . .
C9 C8 C5 121.7(3) . .
C8 C9 C10 120.5(4) . .
C8 C9 H9 119.8 . .
C10 C9 H9 119.8 . .
C9 C10 C11 117.0(4) . .
C9 C10 C13 121.3(4) . .
C11 C10 C13 121.7(4) . .
C12 C11 C10 119.9(4) . .
C12 C11 H11 120.1 . .
C10 C11 H11 120.1 . .
N1 C12 C11 122.1(3) . .
N1 C12 C19 115.7(3) . .
C11 C12 C19 122.2(3) . .
C14' C13 C18' 117.0(9) . .
C14' C13 C18 104.9(8) . .
C18' C13 C18 25.0(8) . .
C14' C13 C14 42.2(6) . .
C18' C13 C14 114.5(8) . .
C18 C13 C14 121.8(7) . .
C14' C13 C10 123.1(6) . .
C18' C13 C10 118.6(8) . .
C18 C13 C10 120.4(6) . .
C14 C13 C10 117.5(5) . .
C15 C14 C13 120.6(8) . .
C15 C14 H14 119.7 . .
C13 C14 H14 119.7 . .
C16 C15 C14 119.3(9) . .
C16 C15 H15 120.3 . .
C14 C15 H15 120.3 . .
C15 C16 C17 120.1(9) . .
C15 C16 H16 119.9 . .
C17 C16 H16 119.9 . .
C18 C17 C16 122.2(10) . .
C18 C17 H17 118.9 . .
C16 C17 H17 118.9 . .
C13 C18 C17 116.0(9) . .
C13 C18 H18 122.0 . .
C17 C18 H18 122.0 . .
C13 C14' C15' 122.5(10) . .
C13 C14' H14' 118.8 . .
C15' C14' H14' 118.8 . .
C16' C15' C14' 121.2(11) . .
C16' C15' H15' 119.4 . .
C14' C15' H15' 119.4 . .
C15' C16' C17' 117.3(11) . .
C15' C16' H16' 121.3 . .
C17' C16' H16' 121.3 . .
C18' C17' C16' 121.1(12) . .
C18' C17' H17' 119.5 . .
C16' C17' H17' 119.5 . .
C17' C18' C13 121.0(11) . .
C17' C18' H18' 119.5 . .
C13 C18' H18' 119.5 . .
C24 C19 C20 118.5(4) . .
C24 C19 C12 119.8(4) . .
C20 C19 C12 121.7(4) . .
C21 C20 C19 120.6(4) . .
C21 C20 H20 119.7 . .
C19 C20 H20 119.7 . .
C22 C21 C20 120.6(3) . .
C22 C21 H21 119.7 . .
C20 C21 H21 119.7 . .
C21 C22 C23 119.0(4) . .
C21 C22 C25 121.8(3) . .
C23 C22 C25 119.2(4) . .
C24 C23 C22 120.1(4) . .
C24 C23 H23 120.0 . .
C22 C23 H23 120.0 . .
C19 C24 C23 121.2(4) . .
C19 C24 H24 119.4 . .
C23 C24 H24 119.4 . .
O3 C25 O4 120.5(3) . .
O3 C25 C22 119.7(3) . .
O4 C25 C22 119.8(3) . .
O4 Ce1 O4 180.0 2_645 11_667
O4 Ce1 O4 65.37(8) 2_645 3_765
O4 Ce1 O4 114.63(8) 11_667 3_765
O4 Ce1 O4 65.37(8) 2_645 .
O4 Ce1 O4 114.63(8) 11_667 .
O4 Ce1 O4 65.37(8) 3_765 .
O4 Ce1 O4 114.63(8) 2_645 12_547
O4 Ce1 O4 65.37(8) 11_667 12_547
O4 Ce1 O4 180.00(9) 3_765 12_547
O4 Ce1 O4 114.63(8) . 12_547
O4 Ce1 O4 114.63(8) 2_645 10_757
O4 Ce1 O4 65.37(8) 11_667 10_757
O4 Ce1 O4 114.63(8) 3_765 10_757
O4 Ce1 O4 180.00(6) . 10_757
O4 Ce1 O4 65.37(8) 12_547 10_757
O4 Ce1 O3 48.58(8) 2_645 2_645
O4 Ce1 O3 131.42(8) 11_667 2_645
O4 Ce1 O3 108.55(9) 3_765 2_645
O4 Ce1 O3 102.64(11) . 2_645
O4 Ce1 O3 71.45(9) 12_547 2_645
O4 Ce1 O3 77.36(11) 10_757 2_645
O4 Ce1 O3 131.42(8) 2_645 11_667
O4 Ce1 O3 48.58(8) 11_667 11_667
O4 Ce1 O3 71.45(9) 3_765 11_667
O4 Ce1 O3 77.36(11) . 11_667
O4 Ce1 O3 108.55(9) 12_547 11_667
O4 Ce1 O3 102.64(11) 10_757 11_667
O3 Ce1 O3 180.00(16) 2_645 11_667
O4 Ce1 O3 71.45(9) 2_645 10_757
O4 Ce1 O3 108.55(9) 11_667 10_757
O4 Ce1 O3 77.36(11) 3_765 10_757
O4 Ce1 O3 131.42(8) . 10_757
O4 Ce1 O3 102.64(11) 12_547 10_757
O4 Ce1 O3 48.58(8) 10_757 10_757
O3 Ce1 O3 60.280(13) 2_645 10_757
O3 Ce1 O3 119.720(14) 11_667 10_757
O4 Ce1 O3 102.64(11) 2_645 3_765
O4 Ce1 O3 77.36(11) 11_667 3_765
O4 Ce1 O3 48.58(8) 3_765 3_765
O4 Ce1 O3 108.55(9) . 3_765
O4 Ce1 O3 131.42(8) 12_547 3_765
O4 Ce1 O3 71.45(9) 10_757 3_765
O3 Ce1 O3 119.720(13) 2_645 3_765
O3 Ce1 O3 60.280(13) 11_667 3_765
O3 Ce1 O3 60.280(14) 10_757 3_765
O4 Ce1 O3 77.36(11) 2_645 12_547
O4 Ce1 O3 102.64(11) 11_667 12_547
O4 Ce1 O3 131.42(8) 3_765 12_547
O4 Ce1 O3 71.45(9) . 12_547
O4 Ce1 O3 48.58(8) 12_547 12_547
O4 Ce1 O3 108.55(9) 10_757 12_547
O3 Ce1 O3 60.280(14) 2_645 12_547
O3 Ce1 O3 119.720(13) 11_667 12_547
O3 Ce1 O3 119.720(14) 10_757 12_547
O3 Ce1 O3 180.0 3_765 12_547
O4 Ce1 O3 108.55(9) 2_645 .
O4 Ce1 O3 71.45(9) 11_667 .
O4 Ce1 O3 102.64(11) 3_765 .
O4 Ce1 O3 48.58(8) . .
O4 Ce1 O3 77.36(11) 12_547 .
O4 Ce1 O3 131.42(8) 10_757 .
O3 Ce1 O3 119.720(14) 2_645 .
O3 Ce1 O3 60.280(13) 11_667 .
O3 Ce1 O3 180.000(1) 10_757 .
O3 Ce1 O3 119.720(14) 3_765 .
O3 Ce1 O3 60.280(13) 12_547 .
O4 Ce2 O4 71.03(8) 3_765 .
O4 Ce2 O4 71.03(8) 3_765 2_645
O4 Ce2 O4 71.03(8) . 2_645
O4 Ce2 O2 128.59(8) 3_765 8_644
O4 Ce2 O2 97.48(7) . 8_644
O4 Ce2 O2 153.90(8) 2_645 8_644
O4 Ce2 O2 153.90(8) 3_765 9_654
O4 Ce2 O2 128.60(8) . 9_654
O4 Ce2 O2 97.48(7) 2_645 9_654
O2 Ce2 O2 70.92(8) 8_644 9_654
O4 Ce2 O2 97.47(7) 3_765 7_544
O4 Ce2 O2 153.90(8) . 7_544
O4 Ce2 O2 128.59(8) 2_645 7_544
O2 Ce2 O2 70.92(8) 8_644 7_544
O2 Ce2 O2 70.92(8) 9_654 7_544
O4 Ce2 O1 141.58(8) 3_765 9_654
O4 Ce2 O1 77.96(8) . 9_654
O4 Ce2 O1 77.90(8) 2_645 9_654
O2 Ce2 O1 76.77(8) 8_644 9_654
O2 Ce2 O1 50.72(7) 9_654 9_654
O2 Ce2 O1 119.76(7) 7_544 9_654
O4 Ce2 O1 77.96(8) 3_765 8_644
O4 Ce2 O1 77.91(8) . 8_644
O4 Ce2 O1 141.58(8) 2_645 8_644
O2 Ce2 O1 50.73(7) 8_644 8_644
O2 Ce2 O1 119.76(7) 9_654 8_644
O2 Ce2 O1 76.76(8) 7_544 8_644
O1 Ce2 O1 117.36(3) 9_654 8_644
O4 Ce2 O1 77.91(8) 3_765 7_544
O4 Ce2 O1 141.58(8) . 7_544
O4 Ce2 O1 77.96(8) 2_645 7_544
O2 Ce2 O1 119.76(7) 8_644 7_544
O2 Ce2 O1 76.76(8) 9_654 7_544
O2 Ce2 O1 50.72(7) 7_544 7_544
O1 Ce2 O1 117.36(3) 9_654 7_544
O1 Ce2 O1 117.36(3) 8_644 7_544
C1 Ce2 C1 97.38(8) 9_654 7_544
O2 Na1 O2 180.0 16_656 .
O2 Na1 O2 104.11(8) 16_656 3_665
O2 Na1 O2 75.89(8) . 3_665
O2 Na1 O2 75.89(8) 16_656 18_546
O2 Na1 O2 104.11(8) . 18_546
O2 Na1 O2 180.00(7) 3_665 18_546
O2 Na1 O2 104.11(8) 16_656 2_655
O2 Na1 O2 75.89(8) . 2_655
O2 Na1 O2 75.89(8) 3_665 2_655
O2 Na1 O2 104.11(8) 18_546 2_655
O2 Na1 O2 75.89(8) 16_656 17_556
O2 Na1 O2 104.11(8) . 17_556
O2 Na1 O2 104.11(8) 3_665 17_556
O2 Na1 O2 75.89(8) 18_546 17_556
O2 Na1 O2 180.0 2_655 17_556
C8 N1 C12 118.8(3) . .
C8 N1 H1 120.6 . .
C12 N1 H1 120.6 . .
C1 O1 Ce2 93.06(19) . 4_455
C1 O2 Na1 126.3(2) . .
C1 O2 Ce2 95.20(19) . 4_455
Na1 O2 Ce2 92.70(7) . 4_455
C25 O3 Ce1 95.0(2) . .
C25 O4 Ce2 161.6(3) . .
C25 O4 Ce1 95.3(2) . .
Ce2 O4 Ce1 99.30(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.255(4) .
C1 O2 1.269(4) .
C1 C2 1.497(4) .
C1 Ce2 2.938(3) 4_455
C2 C3 1.365(5) .
C2 C7 1.381(5) .
C3 C4 1.382(5) .
C3 H3 0.9300 .
C4 C5 1.386(5) .
C4 H4 0.9300 .
C5 C6 1.391(6) .
C5 C8 1.485(5) .
C6 C7 1.391(6) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 N1 1.337(5) .
C8 C9 1.374(6) .
C9 C10 1.387(6) .
C9 H9 0.9300 .
C10 C11 1.389(6) .
C10 C13 1.485(6) .
C11 C12 1.380(6) .
C11 H11 0.9300 .
C12 N1 1.339(5) .
C12 C19 1.485(5) .
C13 C14' 1.388(8) .
C13 C18' 1.401(9) .
C13 C18 1.403(8) .
C13 C14 1.414(8) .
C14 C15 1.391(8) .
C14 H14 0.9300 .
C15 C16 1.372(9) .
C15 H15 0.9300 .
C16 C17 1.423(9) .
C16 H16 0.9300 .
C17 C18 1.409(9) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C14' C15' 1.389(9) .
C14' H14' 0.9300 .
C15' C16' 1.384(10) .
C15' H15' 0.9300 .
C16' C17' 1.412(10) .
C16' H16' 0.9300 .
C17' C18' 1.401(10) .
C17' H17' 0.9300 .
C18' H18' 0.9300 .
C19 C24 1.374(6) .
C19 C20 1.389(5) .
C20 C21 1.380(5) .
C20 H20 0.9300 .
C21 C22 1.379(5) .
C21 H21 0.9300 .
C22 C23 1.385(6) .
C22 C25 1.487(5) .
C23 C24 1.382(6) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 O3 1.248(5) .
C25 O4 1.268(4) .
Ce1 O4 2.645(2) 2_645
Ce1 O4 2.645(2) 11_667
Ce1 O4 2.645(2) 3_765
Ce1 O4 2.645(2) .
Ce1 O4 2.645(2) 12_547
Ce1 O4 2.645(2) 10_757
Ce1 O3 2.662(3) 2_645
Ce1 O3 2.662(3) 11_667
Ce1 O3 2.662(3) 10_757
Ce1 O3 2.662(3) 3_765
Ce1 O3 2.662(3) 12_547
Ce1 O3 2.662(3) .
Ce2 O4 2.459(2) 3_765
Ce2 O4 2.459(2) .
Ce2 O4 2.459(2) 2_645
Ce2 O2 2.537(2) 8_644
Ce2 O2 2.537(2) 9_654
Ce2 O2 2.537(2) 7_544
Ce2 O1 2.590(2) 9_654
Ce2 O1 2.590(2) 8_644
Ce2 O1 2.591(2) 7_544
Na1 O2 2.394(2) 16_656
Na1 O2 2.394(2) .
Na1 O2 2.394(2) 3_665
Na1 O2 2.394(2) 18_546
Na1 O2 2.394(2) 2_655
Na1 O2 2.394(2) 17_556
N1 H1 0.8600 .
O1 Ce2 2.591(2) 4_455
O2 Ce2 2.537(2) 4_455
