#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:31:37 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179583 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/48/4504889.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_4504889
loop_
_publ_author_name
'Zhang, Zheng-Hua'
'Shen, Zhong-Liang'
'Okamura, Taka-aki'
'Zhu, Hui-Fang'
'Sun, Wei-Yin'
'Ueyama, Norikazu'
_publ_section_title
;
 Syntheses and Structures of Two Series of Coordination Frameworks Based
 on the Assembly of 1,3,5-Benzenetriacetic Acid with Lanthanide Metal
 Salts
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1191
_journal_paper_doi               10.1021/cg049600q
_journal_volume                  5
_journal_year                    2005
_chemical_formula_moiety         'C24 H28 Ce2 O17 '
_chemical_formula_sum            'C24 H28 Ce2 O17'
_chemical_formula_weight         868.70
_chemical_name_systematic
; 
[Ce2(bta)2(H2O)3]-2(H2O)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                118.949(19)
_cell_angle_beta                 108.30(2)
_cell_angle_gamma                98.387(18)
_cell_formula_units_Z            2
_cell_length_a                   11.812(7)
_cell_length_b                   12.444(8)
_cell_length_c                   12.522(9)
_cell_measurement_reflns_used    8444
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.2
_cell_volume                     1427.5(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1129
_diffrn_reflns_av_sigmaI/netI    0.2260
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14181
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    3.229
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.021
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.188
_refine_diff_density_min         -1.617
_refine_diff_density_rms         0.244
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.752
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         6480
_refine_ls_number_restraints     246
_refine_ls_restrained_S_all      0.738
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0504
_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)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0590
_refine_ls_wR_factor_ref         0.0662
_reflns_number_gt                3052
_reflns_number_total             6480
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cg049600qsi20041127_080139.cif
_cod_data_source_block           2b
_cod_original_cell_volume        1427.5(16)
_cod_database_code               4504889
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Ce1 Ce 0.47831(4) 0.17776(3) 0.00985(5) 0.01895(13) Uani 1 1 d .
Ce2 Ce 0.80270(4) 0.75667(4) 0.23604(5) 0.02157(14) Uani 1 1 d .
O1 O 0.6030(4) 0.2324(4) -0.1123(5) 0.0289(14) Uani 1 1 d U
O2 O 0.3969(4) 0.1863(4) -0.1989(5) 0.0258(13) Uani 1 1 d U
O3 O 0.8849(5) 0.7065(4) 0.0538(5) 0.0326(15) Uani 1 1 d U
O4 O 0.3044(4) 0.2769(4) -0.0011(5) 0.0218(13) Uani 1 1 d U
O5 O 1.0419(4) 0.8356(4) 0.3691(5) 0.0288(14) Uani 1 1 d U
O6 O 0.9378(5) 0.6648(4) 0.3567(6) 0.0443(17) Uani 1 1 d U
O7 O 0.5908(4) 0.4150(4) 0.1584(5) 0.0290(14) Uani 1 1 d U
O8 O 0.6686(4) 0.6313(4) 0.2808(5) 0.0260(14) Uani 1 1 d U
O9 O 0.4264(5) 0.2030(4) 0.1927(6) 0.0323(15) Uani 1 1 d U
O10 O 0.4721(4) 0.0228(4) 0.1136(5) 0.0281(14) Uani 1 1 d U
O11 O 0.2669(4) -0.0022(4) -0.1435(5) 0.0272(14) Uani 1 1 d U
O12 O 0.8898(4) 0.9752(4) 0.2742(5) 0.0245(13) Uani 1 1 d U
O13 O 0.6924(4) 0.2234(4) 0.1712(5) 0.0295(15) Uani 1 1 d U
O14 O 0.8370(4) 0.9085(4) 0.4765(5) 0.0261(13) Uani 1 1 d U
O15 O 0.7405(5) 0.5149(4) 0.0643(6) 0.0507(18) Uani 1 1 d U
O16 O 0.9037(5) 0.3993(4) 0.2340(7) 0.065(2) Uani 1 1 d U
O17 O 0.1075(6) 0.6668(6) 0.0231(8) 0.112(3) Uani 1 1 d U
C1 C 1.3918(6) 0.7276(6) 0.3288(8) 0.0217(19) Uani 1 1 d U
C2 C 1.3629(6) 0.5930(6) 0.2566(8) 0.024(2) Uani 1 1 d U
H1 H 1.4072 0.5552 0.2050 0.028 Uiso 1 1 calc R
C3 C 1.2706(6) 0.5126(6) 0.2584(8) 0.026(2) Uani 1 1 d U
C4 C 1.2101(6) 0.5650(6) 0.3381(8) 0.027(2) Uani 1 1 d U
H2 H 1.1513 0.5102 0.3443 0.032 Uiso 1 1 calc R
C5 C 1.2373(6) 0.7039(6) 0.4115(8) 0.025(2) Uani 1 1 d U
C6 C 1.3263(6) 0.7813(6) 0.4023(8) 0.028(2) Uani 1 1 d U
H3 H 1.3421 0.8730 0.4476 0.034 Uiso 1 1 calc R
C11 C 1.5016(7) 0.8164(6) 0.3365(8) 0.029(2) Uani 1 1 d U
H4 H 1.5082 0.9084 0.3951 0.035 Uiso 1 1 calc R
H5 H 1.5814 0.8083 0.3832 0.035 Uiso 1 1 calc R
C12 C 0.5035(6) 0.2060(6) -0.2058(8) 0.0194(19) Uani 1 1 d U
C31 C 1.2390(6) 0.3648(6) 0.1777(8) 0.027(2) Uani 1 1 d U
H6 H 1.3100 0.3450 0.2229 0.032 Uiso 1 1 calc R
H7 H 1.1611 0.3219 0.1771 0.032 Uiso 1 1 calc R
C32 C 0.7822(7) 0.6911(6) -0.0335(8) 0.025(2) Uani 1 1 d U
C51 C 1.1683(6) 0.7649(7) 0.4962(8) 0.033(2) Uani 1 1 d U
H8 H 1.1530 0.7181 0.5385 0.040 Uiso 1 1 calc R
H9 H 1.2208 0.8584 0.5697 0.040 Uiso 1 1 calc R
C52 C 1.0423(7) 0.7541(6) 0.4031(8) 0.030(2) Uani 1 1 d U
C101 C 0.7302(7) 0.6655(6) 0.5313(8) 0.0231(19) Uani 1 1 d U
C102 C 0.6554(7) 0.7357(6) 0.5711(8) 0.029(2) Uani 1 1 d U
H10 H 0.5654 0.6965 0.5176 0.035 Uiso 1 1 calc R
C103 C 0.7084(7) 0.8640(6) 0.6889(8) 0.025(2) Uani 1 1 d U
C104 C 0.8389(6) 0.9191(6) 0.7615(8) 0.026(2) Uani 1 1 d U
H11 H 0.8766 1.0082 0.8375 0.032 Uiso 1 1 calc R
C105 C 0.9178(6) 0.8501(6) 0.7283(8) 0.025(2) Uani 1 1 d U
C106 C 0.8601(7) 0.7212(6) 0.6083(8) 0.029(2) Uani 1 1 d U
H12 H 0.9121 0.6726 0.5807 0.034 Uiso 1 1 calc R
C111 C 0.6689(7) 0.5275(6) 0.4014(7) 0.029(2) Uani 1 1 d U
H13 H 0.7264 0.4782 0.4082 0.035 Uiso 1 1 calc R
H14 H 0.5880 0.4819 0.3940 0.035 Uiso 1 1 calc R
C112 C 0.6412(6) 0.5240(6) 0.2734(9) 0.025(2) Uani 1 1 d U
C131 C 0.6262(7) 0.9371(6) 0.7351(8) 0.029(2) Uani 1 1 d U
H15 H 0.5548 0.9202 0.6546 0.035 Uiso 1 1 calc R
H16 H 0.6769 1.0325 0.7944 0.035 Uiso 1 1 calc R
C132 C 0.4284(7) 0.1000(6) 0.1877(8) 0.0239(19) Uani 1 1 d U
C151 C 1.0614(6) 0.9071(7) 0.8219(8) 0.035(2) Uani 1 1 d U
H17 H 1.0746 0.9675 0.9165 0.041 Uiso 1 1 calc R
H18 H 1.0879 0.8336 0.8173 0.041 Uiso 1 1 calc R
C152 C 0.8481(7) 1.0187(6) 0.2045(8) 0.0237(19) Uani 1 1 d U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ce Ce -0.2486 2.6331 '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'
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'
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
O7 Ce1 O9 85.92(16) . .
O7 Ce1 O13 71.77(15) . .
O9 Ce1 O13 82.12(18) . .
O7 Ce1 O11 145.54(15) . .
O9 Ce1 O11 84.85(17) . .
O13 Ce1 O11 139.06(15) . .
O7 Ce1 O10 137.46(15) . 2_655
O9 Ce1 O10 115.80(16) . 2_655
O13 Ce1 O10 75.52(16) . 2_655
O11 Ce1 O10 75.72(15) . 2_655
O7 Ce1 O4 74.60(15) . .
O9 Ce1 O4 74.69(17) . .
O13 Ce1 O4 140.13(15) . .
O11 Ce1 O4 70.95(14) . .
O10 Ce1 O4 143.99(14) 2_655 .
O7 Ce1 O2 91.28(16) . .
O9 Ce1 O2 141.12(16) . .
O13 Ce1 O2 133.44(15) . .
O11 Ce1 O2 75.85(16) . .
O10 Ce1 O2 91.92(17) 2_655 .
O4 Ce1 O2 67.24(15) . .
O7 Ce1 O1 74.76(16) . .
O9 Ce1 O1 158.99(14) . .
O13 Ce1 O1 84.03(17) . .
O11 Ce1 O1 115.80(17) . .
O10 Ce1 O1 75.50(15) 2_655 .
O4 Ce1 O1 107.16(16) . .
O2 Ce1 O1 49.45(15) . .
O7 Ce1 O10 121.73(17) . .
O9 Ce1 O10 49.01(13) . .
O13 Ce1 O10 67.82(14) . .
O11 Ce1 O10 74.35(16) . .
O10 Ce1 O10 66.83(19) 2_655 .
O4 Ce1 O10 115.19(14) . .
O2 Ce1 O10 146.81(13) . .
O1 Ce1 O10 137.18(14) . .
O7 Ce1 C12 84.38(18) . .
O9 Ce1 C12 162.64(17) . .
O13 Ce1 C12 108.29(18) . .
O11 Ce1 C12 95.11(18) . .
O10 Ce1 C12 80.80(18) 2_655 .
O4 Ce1 C12 88.85(18) . .
O2 Ce1 C12 25.33(15) . .
O1 Ce1 C12 24.31(15) . .
O10 Ce1 C12 147.45(15) . .
O7 Ce1 C132 105.52(19) . .
O9 Ce1 C132 24.05(15) . .
O13 Ce1 C132 75.85(19) . .
O11 Ce1 C132 76.58(18) . .
O10 Ce1 C132 91.79(19) 2_655 .
O4 Ce1 C132 93.41(18) . .
O2 Ce1 C132 150.31(17) . .
O1 Ce1 C132 158.43(18) . .
O10 Ce1 C132 25.15(14) . .
C12 Ce1 C132 170.09(17) . .
O8 Ce2 O12 145.84(15) . .
O8 Ce2 O14 72.74(15) . .
O12 Ce2 O14 79.79(16) . .
O8 Ce2 O15 70.54(17) . .
O12 Ce2 O15 140.84(18) . .
O14 Ce2 O15 138.95(16) . .
O8 Ce2 O5 117.92(17) . .
O12 Ce2 O5 74.21(15) . .
O14 Ce2 O5 77.79(16) . .
O15 Ce2 O5 103.94(18) . .
O8 Ce2 O2 74.64(15) . 2_665
O12 Ce2 O2 80.36(14) . 2_665
O14 Ce2 O2 78.44(16) . 2_665
O15 Ce2 O2 108.32(17) . 2_665
O5 Ce2 O2 147.73(15) . 2_665
O8 Ce2 O3 137.02(14) . .
O12 Ce2 O3 75.26(15) . .
O14 Ce2 O3 147.94(14) . .
O15 Ce2 O3 66.59(16) . .
O5 Ce2 O3 76.29(18) . .
O2 Ce2 O3 116.14(18) 2_665 .
O8 Ce2 O4 115.51(16) . 2_665
O12 Ce2 O4 73.71(15) . 2_665
O14 Ce2 O4 138.92(15) . 2_665
O15 Ce2 O4 75.25(17) . 2_665
O5 Ce2 O4 122.52(16) . 2_665
O2 Ce2 O4 66.72(16) 2_665 2_665
O3 Ce2 O4 50.03(16) . 2_665
O8 Ce2 O6 70.52(16) . .
O12 Ce2 O6 123.91(15) . .
O14 Ce2 O6 79.04(17) . .
O15 Ce2 O6 71.98(19) . .
O5 Ce2 O6 50.75(14) . .
O2 Ce2 O6 142.74(17) 2_665 .
O3 Ce2 O6 98.48(19) . .
O4 Ce2 O6 141.99(16) 2_665 .
O8 Ce2 C52 93.9(2) . .
O12 Ce2 C52 98.83(18) . .
O14 Ce2 C52 76.01(19) . .
O15 Ce2 C52 88.7(2) . .
O5 Ce2 C52 25.35(16) . .
O2 Ce2 C52 154.1(2) 2_665 .
O3 Ce2 C52 88.2(2) . .
O4 Ce2 C52 138.20(19) 2_665 .
O6 Ce2 C52 25.44(15) . .
O8 Ce2 C32 127.70(17) . .
O12 Ce2 C32 75.34(17) . .
O14 Ce2 C32 154.53(16) . .
O15 Ce2 C32 66.44(18) . .
O5 Ce2 C32 100.4(2) . .
O2 Ce2 C32 91.9(2) 2_665 .
O3 Ce2 C32 25.04(17) . .
O4 Ce2 C32 25.23(17) 2_665 .
O6 Ce2 C32 119.8(2) . .
C52 Ce2 C32 113.0(2) . .
C12 O1 Ce1 92.5(4) . .
C12 O2 Ce2 143.0(5) . 2_665
C12 O2 Ce1 96.6(5) . .
Ce2 O2 Ce1 113.23(18) 2_665 .
C32 O3 Ce2 94.8(5) . .
C32 O4 Ce1 151.1(5) 2_665 .
C32 O4 Ce2 94.4(5) 2_665 2_665
Ce1 O4 Ce2 110.95(18) . 2_665
C52 O5 Ce2 96.8(4) . .
C52 O6 Ce2 92.8(4) . .
C112 O7 Ce1 152.2(5) . .
C112 O8 Ce2 142.4(4) . .
C132 O9 Ce1 103.7(4) . .
C132 O10 Ce1 159.5(4) . 2_655
C132 O10 Ce1 86.0(4) . .
Ce1 O10 Ce1 113.17(19) 2_655 .
C152 O11 Ce1 139.2(4) 2_665 .
C152 O12 Ce2 130.6(4) . .
C6 C1 C2 119.1(6) . .
C6 C1 C11 120.2(6) . .
C2 C1 C11 120.5(6) . .
C3 C2 C1 121.0(7) . .
C3 C2 H1 119.5 . .
C1 C2 H1 119.5 . .
C4 C3 C2 120.8(6) . .
C4 C3 C31 118.7(6) . .
C2 C3 C31 120.4(7) . .
C3 C4 C5 118.8(6) . .
C3 C4 H2 120.6 . .
C5 C4 H2 120.6 . .
C6 C5 C4 118.9(7) . .
C6 C5 C51 120.7(6) . .
C4 C5 C51 120.3(6) . .
C1 C6 C5 121.2(6) . .
C1 C6 H3 119.4 . .
C5 C6 H3 119.4 . .
C12 C11 C1 118.1(6) 2_765 .
C12 C11 H4 107.8 2_765 .
C1 C11 H4 107.8 . .
C12 C11 H5 107.8 2_765 .
C1 C11 H5 107.8 . .
H4 C11 H5 107.1 . .
O1 C12 O2 120.4(8) . .
O1 C12 C11 122.2(7) . 2_765
O2 C12 C11 117.1(7) . 2_765
O1 C12 Ce1 63.2(4) . .
O2 C12 Ce1 58.0(4) . .
C11 C12 Ce1 165.6(4) 2_765 .
C32 C31 C3 112.0(6) 2_765 .
C32 C31 H6 109.2 2_765 .
C3 C31 H6 109.2 . .
C32 C31 H7 109.2 2_765 .
C3 C31 H7 109.2 . .
H6 C31 H7 107.9 . .
O3 C32 O4 119.7(8) . 2_665
O3 C32 C31 120.7(7) . 2_765
O4 C32 C31 119.5(8) 2_665 2_765
O3 C32 Ce2 60.2(4) . .
O4 C32 Ce2 60.4(4) 2_665 .
C31 C32 Ce2 170.7(4) 2_765 .
C52 C51 C5 108.1(7) . .
C52 C51 H8 110.1 . .
C5 C51 H8 110.1 . .
C52 C51 H9 110.1 . .
C5 C51 H9 110.1 . .
H8 C51 H9 108.4 . .
O6 C52 O5 119.5(7) . .
O6 C52 C51 121.6(7) . .
O5 C52 C51 118.8(6) . .
O6 C52 Ce2 61.8(4) . .
O5 C52 Ce2 57.9(4) . .
C51 C52 Ce2 175.3(5) . .
C102 C101 C106 119.5(7) . .
C102 C101 C111 119.9(7) . .
C106 C101 C111 120.6(7) . .
C101 C102 C103 121.6(7) . .
C101 C102 H10 119.2 . .
C103 C102 H10 119.2 . .
C104 C103 C102 117.7(7) . .
C104 C103 C131 121.0(6) . .
C102 C103 C131 121.3(6) . .
C103 C104 C105 122.6(7) . .
C103 C104 H11 118.7 . .
C105 C104 H11 118.7 . .
C104 C105 C106 117.5(6) . .
C104 C105 C151 121.6(7) . .
C106 C105 C151 120.8(7) . .
C101 C106 C105 120.9(7) . .
C101 C106 H12 119.5 . .
C105 C106 H12 119.5 . .
C112 C111 C101 114.0(6) . .
C112 C111 H13 108.7 . .
C101 C111 H13 108.7 . .
C112 C111 H14 108.7 . .
C101 C111 H14 108.7 . .
H13 C111 H14 107.6 . .
O7 C112 O8 119.7(8) . .
O7 C112 C111 120.3(6) . .
O8 C112 C111 120.0(6) . .
C103 C131 C132 113.6(6) . 2_666
C103 C131 H15 108.8 . .
C132 C131 H15 108.8 2_666 .
C103 C131 H16 108.8 . .
C132 C131 H16 108.8 2_666 .
H15 C131 H16 107.7 . .
O9 C132 O10 120.4(7) . .
O9 C132 C131 120.4(6) . 2_666
O10 C132 C131 119.2(6) . 2_666
O9 C132 Ce1 52.3(4) . .
O10 C132 Ce1 68.8(4) . .
C131 C132 Ce1 167.0(5) 2_666 .
C152 C151 C105 118.4(7) 2_776 .
C152 C151 H17 107.7 2_776 .
C105 C151 H17 107.7 . .
C152 C151 H18 107.7 2_776 .
C105 C151 H18 107.7 . .
H17 C151 H18 107.1 . .
O12 C152 O11 126.6(7) . 2_665
O12 C152 C151 120.3(7) . 2_776
O11 C152 C151 112.9(7) 2_665 2_776
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 O7 2.435(4) .
Ce1 O9 2.441(5) .
Ce1 O13 2.462(5) .
Ce1 O11 2.476(4) .
Ce1 O10 2.495(4) 2_655
Ce1 O4 2.547(5) .
Ce1 O2 2.547(6) .
Ce1 O1 2.665(5) .
Ce1 O10 2.802(5) .
Ce1 C12 2.983(8) .
Ce1 C132 2.999(8) .
Ce2 O8 2.437(4) .
Ce2 O12 2.509(4) .
Ce2 O14 2.511(5) .
Ce2 O15 2.513(5) .
Ce2 O5 2.524(5) .
Ce2 O2 2.529(5) 2_665
Ce2 O3 2.594(5) .
Ce2 O4 2.598(6) 2_665
Ce2 O6 2.612(5) .
Ce2 C52 2.960(8) .
Ce2 C32 2.979(9) .
O1 C12 1.229(8) .
O2 C12 1.285(7) .
O2 Ce2 2.529(5) 2_665
O3 C32 1.265(9) .
O4 C32 1.274(8) 2_665
O4 Ce2 2.598(6) 2_665
O5 C52 1.276(8) .
O6 C52 1.273(7) .
O7 C112 1.267(8) .
O8 C112 1.277(7) .
O9 C132 1.257(7) .
O10 C132 1.278(7) .
O10 Ce1 2.495(4) 2_655
O11 C152 1.260(8) 2_665
O12 C152 1.250(9) .
C1 C6 1.377(9) .
C1 C2 1.383(8) .
C1 C11 1.521(8) .
C2 C3 1.382(8) .
C2 H1 0.9500 .
C3 C4 1.372(9) .
C3 C31 1.519(8) .
C4 C5 1.431(8) .
C4 H2 0.9500 .
C5 C6 1.391(9) .
C5 C51 1.520(9) .
C6 H3 0.9500 .
C11 C12 1.500(10) 2_765
C11 H4 0.9900 .
C11 H5 0.9900 .
C12 C11 1.500(10) 2_765
C31 C32 1.503(10) 2_765
C31 H6 0.9900 .
C31 H7 0.9900 .
C32 O4 1.274(8) 2_665
C32 C31 1.503(10) 2_765
C51 C52 1.514(10) .
C51 H8 0.9900 .
C51 H9 0.9900 .
C101 C102 1.368(9) .
C101 C106 1.371(9) .
C101 C111 1.520(8) .
C102 C103 1.402(8) .
C102 H10 0.9500 .
C103 C104 1.372(9) .
C103 C131 1.485(9) .
C104 C105 1.382(9) .
C104 H11 0.9500 .
C105 C106 1.414(9) .
C105 C151 1.533(9) .
C106 H12 0.9500 .
C111 C112 1.509(10) .
C111 H13 0.9900 .
C111 H14 0.9900 .
C131 C132 1.516(10) 2_666
C131 H15 0.9900 .
C131 H16 0.9900 .
C132 C131 1.516(10) 2_666
C151 C152 1.528(9) 2_776
C151 H17 0.9900 .
C151 H18 0.9900 .
C152 O11 1.260(8) 2_665
C152 C151 1.528(9) 2_776
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O7 Ce1 O1 C12 -110.9(4) . .
O9 Ce1 O1 C12 -134.6(5) . .
O13 Ce1 O1 C12 176.4(4) . .
O11 Ce1 O1 C12 33.9(4) . .
O10 Ce1 O1 C12 99.9(4) 2_655 .
O4 Ce1 O1 C12 -42.8(4) . .
O2 Ce1 O1 C12 -5.6(4) . .
O10 Ce1 O1 C12 128.6(4) . .
C132 Ce1 O1 C12 155.4(5) . .
O7 Ce1 O2 C12 74.0(4) . .
O9 Ce1 O2 C12 159.1(3) . .
O13 Ce1 O2 C12 8.2(4) . .
O11 Ce1 O2 C12 -138.4(4) . .
O10 Ce1 O2 C12 -63.6(4) 2_655 .
O4 Ce1 O2 C12 146.7(4) . .
O1 Ce1 O2 C12 5.4(4) . .
O10 Ce1 O2 C12 -111.7(4) . .
C132 Ce1 O2 C12 -160.6(4) . .
O7 Ce1 O2 Ce2 -83.65(18) . 2_665
O9 Ce1 O2 Ce2 1.4(3) . 2_665
O13 Ce1 O2 Ce2 -149.45(15) . 2_665
O11 Ce1 O2 Ce2 64.02(17) . 2_665
O10 Ce1 O2 Ce2 138.78(16) 2_655 2_665
O4 Ce1 O2 Ce2 -10.95(13) . 2_665
O1 Ce1 O2 Ce2 -152.2(2) . 2_665
O10 Ce1 O2 Ce2 90.7(3) . 2_665
C12 Ce1 O2 Ce2 -157.6(5) . 2_665
C132 Ce1 O2 Ce2 41.8(4) . 2_665
O8 Ce2 O3 C32 79.8(5) . .
O12 Ce2 O3 C32 -86.8(4) . .
O14 Ce2 O3 C32 -126.9(4) . .
O15 Ce2 O3 C32 84.1(4) . .
O5 Ce2 O3 C32 -163.8(4) . .
O2 Ce2 O3 C32 -15.6(4) 2_665 .
O4 Ce2 O3 C32 -5.9(3) 2_665 .
O6 Ce2 O3 C32 150.2(4) . .
C52 Ce2 O3 C32 173.5(4) . .
O7 Ce1 O4 C32 -101.8(9) . 2_665
O9 Ce1 O4 C32 -11.9(8) . 2_665
O13 Ce1 O4 C32 -68.5(9) . 2_665
O11 Ce1 O4 C32 77.9(9) . 2_665
O10 Ce1 O4 C32 101.1(9) 2_655 2_665
O2 Ce1 O4 C32 160.1(9) . 2_665
O1 Ce1 O4 C32 -170.1(8) . 2_665
O10 Ce1 O4 C32 16.4(9) . 2_665
C12 Ce1 O4 C32 173.7(9) . 2_665
C132 Ce1 O4 C32 3.4(9) . 2_665
O7 Ce1 O4 Ce2 108.57(19) . 2_665
O9 Ce1 O4 Ce2 -161.49(18) . 2_665
O13 Ce1 O4 Ce2 141.8(2) . 2_665
O11 Ce1 O4 Ce2 -71.72(18) . 2_665
O10 Ce1 O4 Ce2 -48.5(3) 2_655 2_665
O2 Ce1 O4 Ce2 10.48(13) . 2_665
O1 Ce1 O4 Ce2 40.32(18) . 2_665
O10 Ce1 O4 Ce2 -133.18(15) . 2_665
C12 Ce1 O4 Ce2 24.08(17) . 2_665
C132 Ce1 O4 Ce2 -146.26(17) . 2_665
O8 Ce2 O5 C52 20.3(5) . .
O12 Ce2 O5 C52 165.8(5) . .
O14 Ce2 O5 C52 83.1(5) . .
O15 Ce2 O5 C52 -54.8(5) . .
O2 Ce2 O5 C52 126.4(5) 2_665 .
O3 Ce2 O5 C52 -116.0(5) . .
O4 Ce2 O5 C52 -136.0(4) 2_665 .
O6 Ce2 O5 C52 -2.7(4) . .
C32 Ce2 O5 C52 -122.9(5) . .
O8 Ce2 O6 C52 -155.8(5) . .
O12 Ce2 O6 C52 -10.8(5) . .
O14 Ce2 O6 C52 -80.4(5) . .
O15 Ce2 O6 C52 129.0(5) . .
O5 Ce2 O6 C52 2.7(4) . .
O2 Ce2 O6 C52 -134.2(4) 2_665 .
O3 Ce2 O6 C52 67.1(5) . .
O4 Ce2 O6 C52 97.4(5) 2_665 .
C32 Ce2 O6 C52 81.2(5) . .
O9 Ce1 O7 C112 15.6(10) . .
O13 Ce1 O7 C112 -67.4(9) . .
O11 Ce1 O7 C112 90.4(10) . .
O10 Ce1 O7 C112 -108.9(9) 2_655 .
O4 Ce1 O7 C112 90.9(10) . .
O2 Ce1 O7 C112 156.8(10) . .
O1 Ce1 O7 C112 -156.0(10) . .
O10 Ce1 O7 C112 -19.5(10) . .
C12 Ce1 O7 C112 -178.8(10) . .
C132 Ce1 O7 C112 1.6(10) . .
O12 Ce2 O8 C112 -166.7(7) . .
O14 Ce2 O8 C112 -128.7(8) . .
O15 Ce2 O8 C112 32.6(8) . .
O5 Ce2 O8 C112 -63.2(8) . .
O2 Ce2 O8 C112 148.9(8) 2_665 .
O3 Ce2 O8 C112 36.9(9) . .
O4 Ce2 O8 C112 94.7(8) 2_665 .
O6 Ce2 O8 C112 -44.5(8) . .
C52 Ce2 O8 C112 -54.7(8) . .
C32 Ce2 O8 C112 68.6(9) . .
O7 Ce1 O9 C132 -144.9(5) . .
O13 Ce1 O9 C132 -72.8(5) . .
O11 Ce1 O9 C132 68.3(5) . .
O10 Ce1 O9 C132 -3.1(5) 2_655 .
O4 Ce1 O9 C132 139.9(5) . .
O2 Ce1 O9 C132 128.1(4) . .
O1 Ce1 O9 C132 -122.0(5) . .
O10 Ce1 O9 C132 -5.4(4) . .
C12 Ce1 O9 C132 158.9(5) . .
O7 Ce1 O10 C132 54.8(4) . .
O9 Ce1 O10 C132 5.2(4) . .
O13 Ce1 O10 C132 104.3(4) . .
O11 Ce1 O10 C132 -91.7(4) . .
O10 Ce1 O10 C132 -172.5(5) 2_655 .
O4 Ce1 O10 C132 -32.1(4) . .
O2 Ce1 O10 C132 -118.5(4) . .
O1 Ce1 O10 C132 157.1(4) . .
C12 Ce1 O10 C132 -166.2(4) . .
O7 Ce1 O10 Ce1 -132.66(18) . 2_655
O9 Ce1 O10 Ce1 177.7(3) . 2_655
O13 Ce1 O10 Ce1 -83.15(19) . 2_655
O11 Ce1 O10 Ce1 80.87(19) . 2_655
O10 Ce1 O10 Ce1 0.0 2_655 2_655
O4 Ce1 O10 Ce1 140.44(16) . 2_655
O2 Ce1 O10 Ce1 54.0(3) . 2_655
O1 Ce1 O10 Ce1 -30.4(3) . 2_655
C12 Ce1 O10 Ce1 6.4(4) . 2_655
C132 Ce1 O10 Ce1 172.5(5) . 2_655
O7 Ce1 O11 C152 14.2(10) . 2_665
O9 Ce1 O11 C152 89.2(8) . 2_665
O13 Ce1 O11 C152 160.9(8) . 2_665
O10 Ce1 O11 C152 -152.5(9) 2_655 2_665
O4 Ce1 O11 C152 13.7(8) . 2_665
O2 Ce1 O11 C152 -56.8(8) . 2_665
O1 Ce1 O11 C152 -86.7(8) . 2_665
O10 Ce1 O11 C152 138.0(8) . 2_665
C12 Ce1 O11 C152 -73.4(8) . 2_665
C132 Ce1 O11 C152 112.1(8) . 2_665
O8 Ce2 O12 C152 -92.4(7) . .
O14 Ce2 O12 C152 -129.1(7) . .
O15 Ce2 O12 C152 58.0(8) . .
O5 Ce2 O12 C152 150.8(7) . .
O2 Ce2 O12 C152 -49.2(7) 2_665 .
O3 Ce2 O12 C152 71.2(7) . .
O4 Ce2 O12 C152 19.2(7) 2_665 .
O6 Ce2 O12 C152 161.6(6) . .
C52 Ce2 O12 C152 157.0(7) . .
C32 Ce2 O12 C152 45.3(7) . .
C6 C1 C2 C3 -0.6(12) . .
C11 C1 C2 C3 174.5(7) . .
C1 C2 C3 C4 -3.7(12) . .
C1 C2 C3 C31 179.5(7) . .
C2 C3 C4 C5 4.7(12) . .
C31 C3 C4 C5 -178.4(7) . .
C3 C4 C5 C6 -1.5(11) . .
C3 C4 C5 C51 177.5(7) . .
C2 C1 C6 C5 3.7(12) . .
C11 C1 C6 C5 -171.3(7) . .
C4 C5 C6 C1 -2.7(12) . .
C51 C5 C6 C1 178.3(7) . .
C6 C1 C11 C12 -125.3(8) . 2_765
C2 C1 C11 C12 59.7(10) . 2_765
Ce1 O1 C12 O2 9.8(6) . .
Ce1 O1 C12 C11 -164.6(6) . 2_765
Ce2 O2 C12 O1 134.1(7) 2_665 .
Ce1 O2 C12 O1 -10.4(7) . .
Ce2 O2 C12 C11 -51.2(10) 2_665 2_765
Ce1 O2 C12 C11 164.4(5) . 2_765
Ce2 O2 C12 Ce1 144.5(8) 2_665 .
O7 Ce1 C12 O1 64.9(4) . .
O9 Ce1 C12 O1 121.2(6) . .
O13 Ce1 C12 O1 -3.8(4) . .
O11 Ce1 C12 O1 -149.7(4) . .
O10 Ce1 C12 O1 -75.1(4) 2_655 .
O4 Ce1 C12 O1 139.6(4) . .
O2 Ce1 C12 O1 170.0(7) . .
O10 Ce1 C12 O1 -81.0(5) . .
O7 Ce1 C12 O2 -105.1(4) . .
O9 Ce1 C12 O2 -48.7(7) . .
O13 Ce1 C12 O2 -173.8(3) . .
O11 Ce1 C12 O2 40.3(4) . .
O10 Ce1 C12 O2 114.9(4) 2_655 .
O4 Ce1 C12 O2 -30.4(4) . .
O1 Ce1 C12 O2 -170.0(7) . .
O10 Ce1 C12 O2 109.0(4) . .
O7 Ce1 C12 C11 -180(2) . 2_765
O9 Ce1 C12 C11 -123(2) . 2_765
O13 Ce1 C12 C11 112(2) . 2_765
O11 Ce1 C12 C11 -34(2) . 2_765
O10 Ce1 C12 C11 41(2) 2_655 2_765
O4 Ce1 C12 C11 -105(2) . 2_765
O2 Ce1 C12 C11 -74(2) . 2_765
O1 Ce1 C12 C11 116(2) . 2_765
O10 Ce1 C12 C11 35(2) . 2_765
C4 C3 C31 C32 134.5(8) . 2_765
C2 C3 C31 C32 -48.6(10) . 2_765
Ce2 O3 C32 O4 10.7(6) . 2_665
Ce2 O3 C32 C31 -169.2(5) . 2_765
O8 Ce2 C32 O3 -122.0(4) . .
O12 Ce2 C32 O3 86.5(4) . .
O14 Ce2 C32 O3 99.3(6) . .
O15 Ce2 C32 O3 -84.8(4) . .
O5 Ce2 C32 O3 16.0(4) . .
O2 Ce2 C32 O3 166.0(4) 2_665 .
O4 Ce2 C32 O3 169.3(6) 2_665 .
O6 Ce2 C32 O3 -34.5(4) . .
C52 Ce2 C32 O3 -7.0(4) . .
O8 Ce2 C32 O4 68.7(4) . 2_665
O12 Ce2 C32 O4 -82.8(3) . 2_665
O14 Ce2 C32 O4 -69.9(6) . 2_665
O15 Ce2 C32 O4 105.9(4) . 2_665
O5 Ce2 C32 O4 -153.3(3) . 2_665
O2 Ce2 C32 O4 -3.3(3) 2_665 2_665
O3 Ce2 C32 O4 -169.3(6) . 2_665
O6 Ce2 C32 O4 156.2(3) . 2_665
C52 Ce2 C32 O4 -176.3(3) . 2_665
C6 C5 C51 C52 94.2(8) . .
C4 C5 C51 C52 -84.8(9) . .
Ce2 O6 C52 O5 -4.7(7) . .
Ce2 O6 C52 C51 176.3(7) . .
Ce2 O5 C52 O6 4.9(8) . .
Ce2 O5 C52 C51 -176.1(6) . .
C5 C51 C52 O6 100.4(8) . .
C5 C51 C52 O5 -78.6(8) . .
O8 Ce2 C52 O6 22.8(5) . .
O12 Ce2 C52 O6 171.0(4) . .
O14 Ce2 C52 O6 93.9(5) . .
O15 Ce2 C52 O6 -47.6(5) . .
O5 Ce2 C52 O6 -175.2(8) . .
O2 Ce2 C52 O6 84.9(5) 2_665 .
O3 Ce2 C52 O6 -114.3(4) . .
O4 Ce2 C52 O6 -113.6(5) 2_665 .
C32 Ce2 C52 O6 -111.3(5) . .
O8 Ce2 C52 O5 -162.1(4) . .
O12 Ce2 C52 O5 -13.9(5) . .
O14 Ce2 C52 O5 -91.0(4) . .
O15 Ce2 C52 O5 127.5(5) . .
O2 Ce2 C52 O5 -100.0(6) 2_665 .
O3 Ce2 C52 O5 60.9(4) . .
O4 Ce2 C52 O5 61.5(5) 2_665 .
O6 Ce2 C52 O5 175.2(8) . .
C32 Ce2 C52 O5 63.9(5) . .
C106 C101 C102 C103 0.3(12) . .
C111 C101 C102 C103 -178.8(7) . .
C101 C102 C103 C104 1.9(12) . .
C101 C102 C103 C131 -176.9(8) . .
C102 C103 C104 C105 -4.7(12) . .
C131 C103 C104 C105 174.2(7) . .
C103 C104 C105 C106 5.1(12) . .
C103 C104 C105 C151 -171.3(7) . .
C102 C101 C106 C105 0.1(12) . .
C111 C101 C106 C105 179.2(7) . .
C104 C105 C106 C101 -2.7(12) . .
C151 C105 C106 C101 173.8(7) . .
C102 C101 C111 C112 82.9(9) . .
C106 C101 C111 C112 -96.2(9) . .
Ce1 O7 C112 O8 -165.6(6) . .
Ce1 O7 C112 C111 14.3(14) . .
Ce2 O8 C112 O7 -63.2(10) . .
Ce2 O8 C112 C111 116.9(8) . .
C101 C111 C112 O7 179.7(6) . .
C101 C111 C112 O8 -0.3(10) . .
C104 C103 C131 C132 -98.3(8) . 2_666
C102 C103 C131 C132 80.5(10) . 2_666
Ce1 O9 C132 O10 10.5(8) . .
Ce1 O9 C132 C131 -167.0(6) . 2_666
Ce1 O10 C132 O9 -169.0(9) 2_655 .
Ce1 O10 C132 O9 -8.9(7) . .
Ce1 O10 C132 C131 8.5(19) 2_655 2_666
Ce1 O10 C132 C131 168.6(6) . 2_666
Ce1 O10 C132 Ce1 -160.1(14) 2_655 .
O7 Ce1 C132 O9 36.5(5) . .
O13 Ce1 C132 O9 102.6(5) . .
O11 Ce1 C132 O9 -108.0(5) . .
O10 Ce1 C132 O9 177.2(4) 2_655 .
O4 Ce1 C132 O9 -38.5(5) . .
O2 Ce1 C132 O9 -85.8(5) . .
O1 Ce1 C132 O9 124.2(5) . .
O10 Ce1 C132 O9 170.3(7) . .
O7 Ce1 C132 O10 -133.8(4) . .
O9 Ce1 C132 O10 -170.3(7) . .
O13 Ce1 C132 O10 -67.7(4) . .
O11 Ce1 C132 O10 81.7(4) . .
O10 Ce1 C132 O10 6.9(4) 2_655 .
O4 Ce1 C132 O10 151.2(4) . .
O2 Ce1 C132 O10 103.9(5) . .
O1 Ce1 C132 O10 -46.1(6) . .
O7 Ce1 C132 C131 96(2) . 2_666
O9 Ce1 C132 C131 59(2) . 2_666
O13 Ce1 C132 C131 162(2) . 2_666
O11 Ce1 C132 C131 -48(2) . 2_666
O10 Ce1 C132 C131 -123(2) 2_655 2_666
O4 Ce1 C132 C131 21(2) . 2_666
O2 Ce1 C132 C131 -26(2) . 2_666
O1 Ce1 C132 C131 -176.3(18) . 2_666
O10 Ce1 C132 C131 -130(2) . 2_666
C104 C105 C151 C152 -93.9(9) . 2_776
C106 C105 C151 C152 89.9(9) . 2_776
Ce2 O12 C152 O11 40.0(12) . 2_665
Ce2 O12 C152 C151 -135.7(5) . 2_776
