#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:38:42 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179590 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/55/4505591.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_4505591
loop_
_publ_author_name
'Malaestean, Iurie L.'
'Kutluca-Alıcı, Meliha'
'Ellern, Arkady'
'van Leusen, Jan'
'Schilder, Helmut'
'Speldrich, Manfred'
'Baca, Svetlana G.'
'Kögerler, Paul'
_publ_section_title
;
 Linear, Zigzag, and Helical Cerium(III) Coordination Polymers
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1593
_journal_paper_doi               10.1021/cg2016337
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C38 H78 Ce2 O16'
_chemical_formula_weight         1071.24
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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           'APEX2 v2010.11-3'
_audit_update_record
;
2011-12-26 # Formatted by publCIF
;
_cell_angle_alpha                100.7300(10)
_cell_angle_beta                 93.9130(10)
_cell_angle_gamma                91.4120(10)
_cell_formula_units_Z            2
_cell_length_a                   9.3022(7)
_cell_length_b                   11.2733(8)
_cell_length_c                   23.9813(17)
_cell_measurement_temperature    173.(2)
_cell_volume                     2463.3(3)
_computing_cell_refinement       'SAINT V7.66A (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 Suite (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.66A (Bruker AXS, 2009)'
_computing_molecular_graphics    'XSHELL (Bruker AXS, 2007)'
_computing_publication_material  'APEX2 Suite (Bruker AXS, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  ' BRUKER APEX2 CCD Diffractometer'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1431
_diffrn_reflns_av_sigmaI/netI    0.1042
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            26003
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    1.884
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.790
_refine_diff_density_min         -1.697
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     540
_refine_ls_number_reflns         8586
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0360P)²+10.3102P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1391
_refine_ls_wR_factor_ref         0.1425
_reflns_number_gt                7244
_reflns_number_total             8586
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg2016337_si_002.cif
_cod_data_source_block           c9
_cod_database_code               4505591
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce Ce1 0.25703(3) 0.51655(3) 0.25666(14) 0.01352(12) Uani d . 1.0 B .
Ce Ce2 0.72298(3) 0.52811(3) 0.228095(14) 0.01326(12) Uani d . 1.0 B .
C C1 0.2320(7) 0.6911(6) 0.1775(3) 0.0180(14) Uani d . 1.0 . .
C C2 0.2123(8) 0.7809(6) 0.1383(3) 0.0258(16) Uani d . 1.0 . .
H H2A 0.2811 0.8505 0.1515 0.031 Uiso calc R 1.0 . .
H H2B 0.1136 0.8115 0.1402 0.031 Uiso calc R 1.0 . .
C C3 0.2362(8) 0.7258(6) 0.0761(3) 0.0271(16) Uani d . 1.0 . .
H H3 0.1726 0.6512 0.0646 0.033 Uiso calc R 1.0 . .
C C4 0.3904(8) 0.6898(8) 0.0705(3) 0.0371(19) Uani d . 1.0 . .
H H4A 0.4543 0.7622 0.079 0.056 Uiso calc R 1.0 . .
H H4B 0.4013 0.6472 0.0316 0.056 Uiso calc R 1.0 . .
H H4C 0.4157 0.6365 0.0973 0.056 Uiso calc R 1.0 . .
C C5 0.1935(9) 0.8138(8) 0.0368(3) 0.040(2) Uani d . 1.0 . .
H H5A 0.0921 0.8333 0.0405 0.06 Uiso calc R 1.0 . .
H H5B 0.2069 0.7764 -0.0027 0.06 Uiso calc R 1.0 . .
H H5C 0.2541 0.888 0.0475 0.06 Uiso calc R 1.0 . .
C C6 0.4987(7) 0.6161(6) 0.3450(3) 0.0175(14) Uani d . 1.0 . .
C C7 0.6232(7) 0.6613(6) 0.3878(3) 0.0221(15) Uani d . 1.0 . .
H H7A 0.6798 0.7224 0.3729 0.027 Uiso calc R 1.0 . .
H H7B 0.6864 0.5929 0.3904 0.027 Uiso calc R 1.0 . .
C C8 0.5866(8) 0.7167(7) 0.4477(3) 0.0266(16) Uani d . 1.0 . .
H H8 0.5087 0.6646 0.4585 0.032 Uiso calc R 1.0 . .
C C9 0.5316(10) 0.8405(8) 0.4515(4) 0.059(3) Uani d . 1.0 . .
H H9A 0.6073 0.8944 0.4425 0.088 Uiso calc R 1.0 . .
H H9B 0.5037 0.8702 0.4901 0.088 Uiso calc R 1.0 . .
H H9C 0.4475 0.8383 0.4243 0.088 Uiso calc R 1.0 . .
C C10 0.7167(9) 0.7172(8) 0.4897(3) 0.0372(19) Uani d . 1.0 . .
H H10A 0.7943 0.769 0.4806 0.056 Uiso calc R 1.0 . .
H H10B 0.7499 0.6346 0.4873 0.056 Uiso calc R 1.0 . .
H H10C 0.6897 0.7481 0.5284 0.056 Uiso calc R 1.0 . .
C C11 0.0163(7) 0.3407(6) 0.1869(3) 0.0185(14) Uani d . 1.0 . .
C C12 -0.0723(8) 0.2452(6) 0.1445(3) 0.0290(17) Uani d . 1.0 . .
H H12A -0.1756 0.2551 0.1511 0.035 Uiso calc R 1.0 . .
H H12B -0.0585 0.2588 0.1056 0.035 Uiso calc R 1.0 . .
C C13 -0.0339(7) 0.1166(6) 0.1480(3) 0.0255(16) Uani d . 1.0 . .
H H13 0.071 0.1079 0.1422 0.031 Uiso calc R 1.0 . .
C C14 -0.0606(10) 0.0891(8) 0.2063(4) 0.045(2) Uani d . 1.0 . .
H H14A -0.0045 0.1471 0.2358 0.068 Uiso calc R 1.0 . .
H H14B -0.0309 0.0071 0.2083 0.068 Uiso calc R 1.0 . .
H H14C -0.1634 0.0954 0.2125 0.068 Uiso calc R 1.0 . .
C C15 -0.1191(9) 0.0272(7) 0.1015(4) 0.043(2) Uani d . 1.0 . .
H H15A -0.2225 0.0382 0.1049 0.065 Uiso calc R 1.0 . .
H H15B -0.096 -0.0553 0.1054 0.065 Uiso calc R 1.0 . .
H H15C -0.0938 0.0412 0.0642 0.065 Uiso calc R 1.0 . .
C C16 0.1473(8) 0.4259(7) 0.3865(3) 0.0267(16) Uani d . 1.0 . .
H H16A 0.2526 0.4172 0.3924 0.032 Uiso calc R 1.0 . .
H H16B 0.0983 0.3542 0.3961 0.032 Uiso calc R 1.0 . .
C C17 0.1041(8) 0.5377(7) 0.4255(3) 0.0327(17) Uani d . 1.0 . .
H H17A 0.1592 0.608 0.4185 0.049 Uiso calc R 1.0 . .
H H17B 0.124 0.5289 0.4652 0.049 Uiso calc R 1.0 . .
H H17C 0.0008 0.5491 0.4183 0.049 Uiso calc R 1.0 . .
C C18 0.3295(8) 0.2150(6) 0.2868(3) 0.0274(16) Uani d . 1.0 . .
H H18A 0.2247 0.2171 0.2916 0.033 Uiso calc R 1.0 . .
H H18B 0.3773 0.1902 0.3207 0.033 Uiso calc R 1.0 . .
C C19 0.3554(8) 0.1238(6) 0.2353(3) 0.0332(18) Uani d . 1.0 . .
H H19A 0.2985 0.1423 0.2023 0.05 Uiso calc R 1.0 . .
H H19B 0.3267 0.0431 0.2412 0.05 Uiso calc R 1.0 . .
H H19C 0.458 0.1261 0.2285 0.05 Uiso calc R 1.0 . .
C C20 0.7452(6) 0.3468(6) 0.3040(3) 0.0172(13) Uani d . 1.0 . .
C C21 0.7626(9) 0.2526(6) 0.3414(3) 0.0302(17) Uani d . 1.0 . .
H H21A 0.8576 0.2161 0.3362 0.036 Uiso calc R 1.0 . .
H H21B 0.6874 0.1877 0.3287 0.036 Uiso calc R 1.0 . .
C C22 0.7517(8) 0.3028(7) 0.4050(3) 0.0289(16) Uani d . 1.0 . .
H H22 0.8178 0.3759 0.416 0.035 Uiso calc R 1.0 . .
C C23 0.6004(8) 0.3408(8) 0.4163(4) 0.042(2) Uani d . 1.0 . .
H H23A 0.535 0.2692 0.4094 0.062 Uiso calc R 1.0 . .
H H23B 0.5695 0.3957 0.391 0.062 Uiso calc R 1.0 . .
H H23C 0.5984 0.3821 0.456 0.062 Uiso calc R 1.0 . .
C C24 0.8004(11) 0.2103(8) 0.4407(4) 0.051(2) Uani d . 1.0 . .
H H24A 0.7441 0.1343 0.4276 0.076 Uiso calc R 1.0 . .
H H24B 0.7853 0.2411 0.4808 0.076 Uiso calc R 1.0 . .
H H24C 0.9029 0.1959 0.4366 0.076 Uiso calc R 1.0 . .
C C25 0.4933(7) 0.4106(6) 0.1395(3) 0.0210(14) Uani d . 1.0 B .
C C26 0.3859(8) 0.3543(9) 0.0921(4) 0.049(3) Uani d D 1.0 . .
H H26A 0.2925 0.3428 0.1082 0.058 Uiso calc R 1.0 A 1
H H26B 0.3715 0.4114 0.0656 0.058 Uiso calc R 1.0 A 1
C C27 0.4252(16) 0.2390(11) 0.0598(5) 0.040(3) Uani d PDU 0.484(11) B 1
H H27 0.5094 0.2616 0.0396 0.049 Uiso calc PR 0.484(11) B 1
C C27' 0.3480(17) 0.2262(10) 0.0809(6) 0.039(3) Uani d PDU 0.516(11) B 2
H H27' 0.2929 0.2166 0.1142 0.046 Uiso calc PR 0.516(11) B 2
C C28 0.4776(10) 0.1402(10) 0.0853(5) 0.089(5) Uani d D 1.0 . .
H H28A 0.5525 0.1709 0.1156 0.134 Uiso calc R 1.0 B 1
H H28B 0.5181 0.08 0.0562 0.134 Uiso calc R 1.0 B 1
H H28C 0.3978 0.1027 0.1013 0.134 Uiso calc R 1.0 B 1
C C29 0.3262(19) 0.1771(17) 0.0135(7) 0.040(4) Uani d PDU 0.484(11) B 1
H H29A 0.3639 0.0986 -0.0024 0.06 Uiso calc PR 0.484(11) B 1
H H29B 0.316 0.226 -0.0162 0.06 Uiso calc PR 0.484(11) B 1
H H29C 0.2319 0.165 0.0278 0.06 Uiso calc PR 0.484(11) B 1
C C29' 0.2403(17) 0.1951(16) 0.0333(6) 0.039(3) Uani d PDU 0.516(11) B 2
H H29D 0.1633 0.2532 0.0377 0.059 Uiso calc PR 0.516(11) B 2
H H29E 0.1995 0.1137 0.0323 0.059 Uiso calc PR 0.516(11) B 2
H H29F 0.2852 0.1974 -0.0023 0.059 Uiso calc PR 0.516(11) B 2
C C30 0.9856(7) 0.7233(6) 0.3083(3) 0.0189(14) Uani d . 1.0 . .
C C31 0.9958(7) 0.8270(7) 0.3602(3) 0.0310(17) Uani d . 1.0 . .
H H31A 0.9347 0.8924 0.351 0.037 Uiso calc R 1.0 . .
H H31B 0.9543 0.7971 0.3922 0.037 Uiso calc R 1.0 . .
C C32 1.1427(8) 0.8802(6) 0.3803(3) 0.0280(16) Uani d . 1.0 . .
H H32 1.2067 0.8124 0.3853 0.034 Uiso calc R 1.0 . .
C C33 1.1415(9) 0.9647(8) 0.4377(4) 0.046(2) Uani d . 1.0 . .
H H33A 1.2404 0.9931 0.4513 0.069 Uiso calc R 1.0 . .
H H33B 1.1005 0.9214 0.4651 0.069 Uiso calc R 1.0 . .
H H33C 1.0829 1.0341 0.4336 0.069 Uiso calc R 1.0 . .
C C34 1.2066(11) 0.9458(8) 0.3381(4) 0.055(3) Uani d . 1.0 . .
H H34A 1.2142 0.8894 0.3021 0.083 Uiso calc R 1.0 . .
H H34B 1.3028 0.9792 0.3531 0.083 Uiso calc R 1.0 . .
H H34C 1.1445 1.0116 0.3315 0.083 Uiso calc R 1.0 . .
C C35 0.6613(8) 0.8348(6) 0.2105(3) 0.0263(16) Uani d . 1.0 B .
H H35A 0.6174 0.8752 0.1806 0.032 Uiso calc R 1.0 . .
H H35B 0.7668 0.8344 0.2072 0.032 Uiso calc R 1.0 . .
C C36 0.6304(9) 0.9042(7) 0.2684(4) 0.0372(19) Uani d . 1.0 . .
H H36A 0.526 0.9043 0.2718 0.056 Uiso calc R 1.0 . .
H H36B 0.6683 0.9876 0.2729 0.056 Uiso calc R 1.0 . .
H H36C 0.6768 0.8659 0.2981 0.056 Uiso calc R 1.0 . .
C C37 0.8200(8) 0.6294(6) 0.0987(3) 0.0245(15) Uani d . 1.0 B .
H H37A 0.8729 0.7019 0.0917 0.029 Uiso calc R 1.0 . .
H H37B 0.7157 0.6448 0.0961 0.029 Uiso calc R 1.0 . .
C C38 0.8498(8) 0.5223(7) 0.0535(3) 0.0359(18) Uani d . 1.0 . .
H H38A 0.9532 0.5074 0.0555 0.054 Uiso calc R 1.0 . .
H H38B 0.8199 0.5393 0.0158 0.054 Uiso calc R 1.0 . .
H H38C 0.7958 0.4508 0.0597 0.054 Uiso calc R 1.0 . .
O O1 0.1528(4) 0.5949(4) 0.16785(19) 0.0197(10) Uani d . 1.0 . .
O O2 0.3263(4) 0.7105(4) 0.21884(19) 0.0198(10) Uani d . 1.0 . .
O O3 0.3731(4) 0.6126(4) 0.35800(19) 0.0231(10) Uani d . 1.0 . .
O O4 0.5287(4) 0.5778(4) 0.29330(17) 0.0168(9) Uani d . 1.0 . .
O O5 0.1496(4) 0.3301(4) 0.19306(19) 0.0195(10) Uani d . 1.0 . .
O O6 0.0971(5) 0.6715(4) 0.2943(2) 0.0250(11) Uani d . 1.0 . .
O O7 0.1107(5) 0.4304(4) 0.32770(19) 0.0209(10) Uani d . 1.0 . .
H H7 0.0165 0.4492 0.327 0.025 Uiso d R 1.0 . .
O O8 0.3827(5) 0.3342(4) 0.2834(2) 0.0234(11) Uani d . 1.0 . .
H H9 0.4611 0.3503 0.2882 0.028 Uiso d R 1.0 . .
O O9 0.6638(5) 0.3246(4) 0.25873(19) 0.0209(10) Uani d . 1.0 . .
O O10 0.8160(4) 0.4467(4) 0.31832(18) 0.0187(10) Uani d . 1.0 . .
O O11 0.4506(4) 0.4631(4) 0.18697(18) 0.0169(9) Uani d . 1.0 . .
O O12 0.6253(5) 0.4081(5) 0.1324(2) 0.0266(11) Uani d . 1.0 . .
O O13 0.8613(5) 0.6939(4) 0.2863(2) 0.0228(10) Uani d . 1.0 . .
O O14 0.9547(5) 0.4282(4) 0.21530(19) 0.0204(10) Uani d . 1.0 . .
O O15 0.6043(5) 0.7122(4) 0.20220(19) 0.0195(10) Uani d . 1.0 . .
H H15 0.5121 0.6982 0.2056 0.023 Uiso d R 1.0 B .
O O16 0.8626(5) 0.6098(4) 0.15471(18) 0.0202(10) Uani d . 1.0 . .
H H16 0.9486 0.6065 0.1551 0.024 Uiso d R 1.0 B .
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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O6 Ce1 O5 . . 118.16(14)
O6 Ce1 O11 . . 144.19(15)
O5 Ce1 O11 . . 77.81(13)
O6 Ce1 O8 . . 140.53(16)
O5 Ce1 O8 . . 71.56(14)
O11 Ce1 O8 . . 73.31(14)
O6 Ce1 O7 . . 73.49(15)
O5 Ce1 O7 . . 80.33(15)
O11 Ce1 O7 . . 142.30(14)
O8 Ce1 O7 . . 70.79(14)
O6 Ce1 O1 . . 75.88(15)
O5 Ce1 O1 . . 76.57(14)
O11 Ce1 O1 . . 77.63(14)
O8 Ce1 O1 . . 140.45(15)
O7 Ce1 O1 . . 126.09(13)
O6 Ce1 O2 . . 72.45(15)
O5 Ce1 O2 . . 122.57(14)
O11 Ce1 O2 . . 72.12(14)
O8 Ce1 O2 . . 137.81(13)
O7 Ce1 O2 . . 145.22(14)
O1 Ce1 O2 . . 50.08(13)
O6 Ce1 O3 . . 74.55(15)
O5 Ce1 O3 . . 146.37(15)
O11 Ce1 O3 . . 110.80(13)
O8 Ce1 O3 . . 79.82(15)
O7 Ce1 O3 . . 73.74(14)
O1 Ce1 O3 . . 136.46(14)
O2 Ce1 O3 . . 90.53(14)
O6 Ce1 O4 . . 111.24(14)
O5 Ce1 O4 . . 130.60(13)
O11 Ce1 O4 . . 62.02(13)
O8 Ce1 O4 . . 70.29(13)
O7 Ce1 O4 . . 114.37(13)
O1 Ce1 O4 . . 117.73(13)
O2 Ce1 O4 . . 72.52(13)
O3 Ce1 O4 . . 48.96(13)
O6 Ce1 C1 . . 71.64(17)
O5 Ce1 C1 . . 100.13(16)
O11 Ce1 C1 . . 74.10(15)
O8 Ce1 C1 . . 147.38(16)
O7 Ce1 C1 . . 140.40(15)
O1 Ce1 C1 . . 25.15(15)
O3 Ce1 C1 . . 113.50(16)
O4 Ce1 C1 . . 95.48(15)
O6 Ce1 C6 . . 92.58(16)
O5 Ce1 C6 . . 144.75(15)
O11 Ce1 C6 . . 87.03(15)
O8 Ce1 C6 . . 73.66(15)
O7 Ce1 C6 . . 93.61(15)
O1 Ce1 C6 . . 131.16(15)
O2 Ce1 C6 . . 81.10(15)
C1 Ce1 C6 . . 106.06(17)
O13 Ce2 O14 . . 86.17(15)
O13 Ce2 O4 . . 86.95(14)
O14 Ce2 O4 . . 144.79(14)
O13 Ce2 O15 . . 76.56(15)
O14 Ce2 O15 . . 137.57(14)
O4 Ce2 O15 . . 73.36(14)
O13 Ce2 O12 . . 152.15(16)
O14 Ce2 O12 . . 89.31(14)
O4 Ce2 O12 . . 111.54(14)
O15 Ce2 O12 . . 88.66(15)
O13 Ce2 O16 . . 78.22(15)
O14 Ce2 O16 . . 68.94(14)
O4 Ce2 O16 . . 142.44(14)
O15 Ce2 O16 . . 69.71(14)
O12 Ce2 O16 . . 74.53(15)
O13 Ce2 O9 . . 124.69(15)
O14 Ce2 O9 . . 79.36(14)
O4 Ce2 O9 . . 76.44(14)
O15 Ce2 O9 . . 141.79(14)
O12 Ce2 O9 . . 81.15(15)
O16 Ce2 O9 . . 139.77(14)
O13 Ce2 O10 . . 74.99(15)
O14 Ce2 O10 . . 68.01(14)
O4 Ce2 O10 . . 76.85(14)
O15 Ce2 O10 . . 139.45(14)
O12 Ce2 O10 . . 128.14(15)
O16 Ce2 O10 . . 130.13(13)
O9 Ce2 O10 . . 50.03(13)
O13 Ce2 O11 . . 140.85(14)
O14 Ce2 O11 . . 132.94(14)
O4 Ce2 O11 . . 62.32(13)
O15 Ce2 O11 . . 71.92(13)
O12 Ce2 O11 . . 49.35(13)
O16 Ce2 O11 . . 110.84(13)
O9 Ce2 O11 . . 73.60(13)
O10 Ce2 O11 . . 116.58(13)
O13 Ce2 C20 . . 99.98(17)
O14 Ce2 C20 . . 71.73(15)
O4 Ce2 C20 . . 75.56(15)
O15 Ce2 C20 . . 148.85(15)
O12 Ce2 C20 . . 104.63(17)
O16 Ce2 C20 . . 140.67(15)
O11 Ce2 C20 . . 95.31(15)
O13 Ce2 C25 . . 155.78(17)
O14 Ce2 C25 . . 111.38(16)
O4 Ce2 C25 . . 87.37(15)
O15 Ce2 C25 . . 79.26(16)
O16 Ce2 C25 . . 92.28(16)
O9 Ce2 C25 . . 76.50(16)
O10 Ce2 C25 . . 126.30(16)
C20 Ce2 C25 . . 101.35(18)
O2 C1 O1 . . 120.5(6)
O2 C1 C2 . . 120.6(6)
O1 C1 C2 . . 118.9(6)
O2 C1 Ce1 . . 60.5(3)
O1 C1 Ce1 . . 60.1(3)
C2 C1 Ce1 . . 177.3(5)
C1 C2 C3 . . 112.6(6)
C1 C2 H2A . . 109.1
C3 C2 H2A . . 109.1
C1 C2 H2B . . 109.1
C3 C2 H2B . . 109.1
H2A C2 H2B . . 107.8
C4 C3 C5 . . 111.4(6)
C4 C3 C2 . . 110.5(6)
C5 C3 C2 . . 110.6(6)
C4 C3 H3 . . 108.1
C5 C3 H3 . . 108.1
C2 C3 H3 . . 108.1
C3 C4 H4A . . 109.5
C3 C4 H4B . . 109.5
H4A C4 H4B . . 109.5
C3 C4 H4C . . 109.5
H4A C4 H4C . . 109.5
H4B C4 H4C . . 109.5
C3 C5 H5A . . 109.5
C3 C5 H5B . . 109.5
H5A C5 H5B . . 109.5
C3 C5 H5C . . 109.5
H5A C5 H5C . . 109.5
H5B C5 H5C . . 109.5
O3 C6 O4 . . 120.2(6)
O3 C6 C7 . . 122.7(6)
O4 C6 C7 . . 117.1(6)
O3 C6 Ce1 . . 59.2(3)
O4 C6 Ce1 . . 60.9(3)
C7 C6 Ce1 . . 177.5(5)
C6 C7 C8 . . 117.0(5)
C6 C7 H7A . . 108.0
C8 C7 H7A . . 108.0
C6 C7 H7B . . 108.0
C8 C7 H7B . . 108.0
H7A C7 H7B . . 107.3
C9 C8 C10 . . 110.6(6)
C9 C8 C7 . . 112.5(7)
C10 C8 C7 . . 110.4(6)
C9 C8 H8 . . 107.7
C10 C8 H8 . . 107.7
C7 C8 H8 . . 107.7
C8 C9 H9A . . 109.5
C8 C9 H9B . . 109.5
H9A C9 H9B . . 109.5
C8 C9 H9C . . 109.5
H9A C9 H9C . . 109.5
H9B C9 H9C . . 109.5
C8 C10 H10A . . 109.5
C8 C10 H10B . . 109.5
H10A C10 H10B . . 109.5
C8 C10 H10C . . 109.5
H10A C10 H10C . . 109.5
H10B C10 H10C . . 109.5
O5 C11 O14 . 1_455 121.5(6)
O5 C11 C12 . . 118.7(6)
O14 C11 C12 1_455 . 119.8(6)
C13 C12 C11 . . 113.9(6)
C13 C12 H12A . . 108.8
C11 C12 H12A . . 108.8
C13 C12 H12B . . 108.8
C11 C12 H12B . . 108.8
H12A C12 H12B . . 107.7
C12 C13 C15 . . 110.6(6)
C12 C13 C14 . . 110.9(6)
C15 C13 C14 . . 110.5(6)
C12 C13 H13 . . 108.3
C15 C13 H13 . . 108.3
C14 C13 H13 . . 108.3
C13 C14 H14A . . 109.5
C13 C14 H14B . . 109.5
H14A C14 H14B . . 109.5
C13 C14 H14C . . 109.5
H14A C14 H14C . . 109.5
H14B C14 H14C . . 109.5
C13 C15 H15A . . 109.5
C13 C15 H15B . . 109.5
H15A C15 H15B . . 109.5
C13 C15 H15C . . 109.5
H15A C15 H15C . . 109.5
H15B C15 H15C . . 109.5
O7 C16 C17 . . 111.8(6)
O7 C16 H16A . . 109.3
C17 C16 H16A . . 109.3
O7 C16 H16B . . 109.3
C17 C16 H16B . . 109.3
H16A C16 H16B . . 107.9
C16 C17 H17A . . 109.5
C16 C17 H17B . . 109.5
H17A C17 H17B . . 109.5
C16 C17 H17C . . 109.5
H17A C17 H17C . . 109.5
H17B C17 H17C . . 109.5
O8 C18 C19 . . 112.5(6)
O8 C18 H18A . . 109.1
C19 C18 H18A . . 109.1
O8 C18 H18B . . 109.1
C19 C18 H18B . . 109.1
H18A C18 H18B . . 107.8
C18 C19 H19A . . 109.5
C18 C19 H19B . . 109.5
H19A C19 H19B . . 109.5
C18 C19 H19C . . 109.5
H19A C19 H19C . . 109.5
H19B C19 H19C . . 109.5
O9 C20 O10 . . 120.8(6)
O9 C20 C21 . . 120.2(6)
O10 C20 C21 . . 118.9(6)
O9 C20 Ce2 . . 60.1(3)
O10 C20 Ce2 . . 60.7(3)
C21 C20 Ce2 . . 177.5(5)
C20 C21 C22 . . 113.9(6)
C20 C21 H21A . . 108.8
C22 C21 H21A . . 108.8
C20 C21 H21B . . 108.8
C22 C21 H21B . . 108.8
H21A C21 H21B . . 107.7
C23 C22 C24 . . 111.2(7)
C23 C22 C21 . . 110.7(6)
C24 C22 C21 . . 110.6(6)
C23 C22 H22 . . 108.0
C24 C22 H22 . . 108.0
C21 C22 H22 . . 108.0
C22 C23 H23A . . 109.5
C22 C23 H23B . . 109.5
H23A C23 H23B . . 109.5
C22 C23 H23C . . 109.5
H23A C23 H23C . . 109.5
H23B C23 H23C . . 109.5
C22 C24 H24A . . 109.5
C22 C24 H24B . . 109.5
H24A C24 H24B . . 109.5
C22 C24 H24C . . 109.5
H24A C24 H24C . . 109.5
H24B C24 H24C . . 109.5
O12 C25 O11 . . 119.8(6)
O12 C25 C26 . . 120.1(6)
O11 C25 C26 . . 120.1(6)
O12 C25 Ce2 . . 56.3(3)
O11 C25 Ce2 . . 63.5(3)
C26 C25 Ce2 . . 175.7(5)
C27' C26 C25 . . 122.0(9)
C27 C26 C25 . . 115.1(8)
C27' C26 H26A . . 71.8
C27 C26 H26A . . 108.5
C25 C26 H26A . . 108.5
C27' C26 H26B . . 127.2
C27 C26 H26B . . 108.5
C25 C26 H26B . . 108.5
H26A C26 H26B . . 107.5
C28 C27 C29 . . 102.2(12)
C28 C27 C26 . . 124.0(9)
C29 C27 C26 . . 118.9(12)
C28 C27 H27 . . 102.9
C29 C27 H27 . . 102.9
C26 C27 H27 . . 102.9
C26 C27' C29' . . 111.1(11)
C26 C27' C28 . . 115.6(10)
C29' C27' C28 . . 118.8(12)
C26 C27' H27' . . 102.9
C29' C27' H27' . . 102.9
C28 C27' H27' . . 102.9
C27 C28 H28A . . 109.5
C27' C28 H28A . . 114.8
C27 C28 H28B . . 109.5
C27' C28 H28B . . 130.8
H28A C28 H28B . . 109.5
C27 C28 H28C . . 109.5
C27' C28 H28C . . 75.0
H28A C28 H28C . . 109.5
H28B C28 H28C . . 109.5
C27' C29' H29D . . 109.5
C27' C29' H29E . . 109.5
H29D C29' H29E . . 109.5
C27' C29' H29F . . 109.5
H29D C29' H29F . . 109.5
H29E C29' H29F . . 109.5
O6 C30 O13 1_655 . 125.8(6)
O6 C30 C31 1_655 . 118.5(6)
O13 C30 C31 . . 115.5(6)
C32 C31 C30 . . 116.6(6)
C32 C31 H31A . . 108.1
C30 C31 H31A . . 108.1
C32 C31 H31B . . 108.1
C30 C31 H31B . . 108.1
H31A C31 H31B . . 107.3
C31 C32 C34 . . 112.5(7)
C31 C32 C33 . . 111.2(7)
C34 C32 C33 . . 109.8(7)
C31 C32 H32 . . 107.7
C34 C32 H32 . . 107.7
C33 C32 H32 . . 107.7
C32 C33 H33A . . 109.5
C32 C33 H33B . . 109.5
H33A C33 H33B . . 109.5
C32 C33 H33C . . 109.5
H33A C33 H33C . . 109.5
H33B C33 H33C . . 109.5
C32 C34 H34A . . 109.5
C32 C34 H34B . . 109.5
H34A C34 H34B . . 109.5
C32 C34 H34C . . 109.5
H34A C34 H34C . . 109.5
H34B C34 H34C . . 109.5
O15 C35 C36 . . 110.8(6)
O15 C35 H35A . . 109.5
C36 C35 H35A . . 109.5
O15 C35 H35B . . 109.5
C36 C35 H35B . . 109.5
H35A C35 H35B . . 108.1
C35 C36 H36A . . 109.5
C35 C36 H36B . . 109.5
H36A C36 H36B . . 109.5
C35 C36 H36C . . 109.5
H36A C36 H36C . . 109.5
H36B C36 H36C . . 109.5
O16 C37 C38 . . 111.9(6)
O16 C37 H37A . . 109.2
C38 C37 H37A . . 109.2
O16 C37 H37B . . 109.2
C38 C37 H37B . . 109.2
H37A C37 H37B . . 107.9
C37 C38 H38A . . 109.5
C37 C38 H38B . . 109.5
H38A C38 H38B . . 109.5
C37 C38 H38C . . 109.5
H38A C38 H38C . . 109.5
H38B C38 H38C . . 109.5
C1 O1 Ce1 . . 94.8(4)
C1 O2 Ce1 . . 94.6(4)
C6 O3 Ce1 . . 96.9(4)
C6 O4 Ce2 . . 145.8(4)
C6 O4 Ce1 . . 93.9(4)
Ce2 O4 Ce1 . . 119.84(16)
C11 O5 Ce1 . . 108.5(4)
C30 O6 Ce1 1_455 . 161.1(4)
C16 O7 Ce1 . . 129.8(4)
C16 O7 H7 . . 103.6
Ce1 O7 H7 . . 114.8
C18 O8 Ce1 . . 132.0(4)
C18 O8 H9 . . 120.5
Ce1 O8 H9 . . 107.4
C20 O9 Ce2 . . 95.0(4)
C20 O10 Ce2 . . 94.2(4)
C25 O11 Ce1 . . 152.5(4)
C25 O11 Ce2 . . 91.4(4)
Ce1 O11 Ce2 . . 115.83(15)
C25 O12 Ce2 . . 99.4(4)
C30 O13 Ce2 . . 141.7(4)
C11 O14 Ce2 1_655 . 144.5(4)
C35 O15 Ce2 . . 128.8(4)
C35 O15 H15 . . 119.9
Ce2 O15 H15 . . 103.7
C37 O16 Ce2 . . 131.7(4)
C37 O16 H16 . . 103.9
Ce2 O16 H16 . . 121.1
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Ce1 O6 . 2.409(4)
Ce1 O5 . 2.498(4)
Ce1 O11 . 2.547(4)
Ce1 O8 . 2.551(4)
Ce1 O7 . 2.562(4)
Ce1 O1 . 2.592(4)
Ce1 O2 . 2.601(4)
Ce1 O3 . 2.617(4)
Ce1 O4 . 2.649(4)
Ce1 C1 . 2.979(7)
Ce1 C6 . 3.024(6)
Ce2 O13 . 2.401(4)
Ce2 O14 . 2.468(4)
Ce2 O4 . 2.477(4)
Ce2 O15 . 2.532(4)
Ce2 O12 . 2.534(4)
Ce2 O16 . 2.547(4)
Ce2 O9 . 2.593(4)
Ce2 O10 . 2.607(4)
Ce2 O11 . 2.688(4)
Ce2 C20 . 2.980(7)
Ce2 C25 . 3.004(6)
C1 O2 . 1.261(7)
C1 O1 . 1.270(8)
C1 C2 . 1.512(9)
C2 C3 . 1.539(10)
C2 H2A . 0.99
C2 H2B . 0.99
C3 C4 . 1.508(10)
C3 C5 . 1.532(10)
C3 H3 . 1.0
C4 H4A . 0.98
C4 H4B . 0.98
C4 H4C . 0.98
C5 H5A . 0.98
C5 H5B . 0.98
C5 H5C . 0.98
C6 O3 . 1.231(8)
C6 O4 . 1.286(8)
C6 C7 . 1.506(8)
C7 C8 . 1.521(9)
C7 H7A . 0.99
C7 H7B . 0.99
C8 C9 . 1.487(11)
C8 C10 . 1.520(10)
C8 H8 . 1.0
C9 H9A . 0.98
C9 H9B . 0.98
C9 H9C . 0.98
C10 H10A . 0.98
C10 H10B . 0.98
C10 H10C . 0.98
C11 O5 . 1.249(8)
C11 O14 1_455 1.263(8)
C11 C12 . 1.518(9)
C12 C13 . 1.517(10)
C12 H12A . 0.99
C12 H12B . 0.99
C13 C15 . 1.520(9)
C13 C14 . 1.522(11)
C13 H13 . 1.0
C14 H14A . 0.98
C14 H14B . 0.98
C14 H14C . 0.98
C15 H15A . 0.98
C15 H15B . 0.98
C15 H15C . 0.98
C16 O7 . 1.438(8)
C16 C17 . 1.505(11)
C16 H16A . 0.99
C16 H16B . 0.99
C17 H17A . 0.98
C17 H17B . 0.98
C17 H17C . 0.98
C18 O8 . 1.439(8)
C18 C19 . 1.490(10)
C18 H18A . 0.99
C18 H18B . 0.99
C19 H19A . 0.98
C19 H19B . 0.98
C19 H19C . 0.98
C20 O9 . 1.261(8)
C20 O10 . 1.268(8)
C20 C21 . 1.518(9)
C21 C22 . 1.535(10)
C21 H21A . 0.99
C21 H21B . 0.99
C22 C23 . 1.509(11)
C22 C24 . 1.526(10)
C22 H22 . 1.0
C23 H23A . 0.98
C23 H23B . 0.98
C23 H23C . 0.98
C24 H24A . 0.98
C24 H24B . 0.98
C24 H24C . 0.98
C25 O12 . 1.251(8)
C25 O11 . 1.275(8)
C25 C26 . 1.497(9)
C26 C27' . 1.449(13)
C26 C27 . 1.453(13)
C26 H26A . 0.99
C26 H26B . 0.99
C27 C28 . 1.447(11)
C27 C29 . 1.452(11)
C27 H27 . 1.0
C27' C29' . 1.452(11)
C27' C28 . 1.576(17)
C27' H27' . 1.0
C28 H28A . 0.98
C28 H28B . 0.98
C28 H28C . 0.98
C29 H29A . 0.98
C29 H29B . 0.98
C29 H29C . 0.98
C29' H29D . 0.98
C29' H29E . 0.98
C29' H29F . 0.98
C30 O6 1_655 1.238(8)
C30 O13 . 1.248(7)
C30 C31 . 1.537(9)
C31 C32 . 1.490(9)
C31 H31A . 0.99
C31 H31B . 0.99
C32 C34 . 1.504(12)
C32 C33 . 1.522(10)
C32 H32 . 1.0
C33 H33A . 0.98
C33 H33B . 0.98
C33 H33C . 0.98
C34 H34A . 0.98
C34 H34B . 0.98
C34 H34C . 0.98
C35 O15 . 1.442(7)
C35 C36 . 1.511(10)
C35 H35A . 0.99
C35 H35B . 0.99
C36 H36A . 0.98
C36 H36B . 0.98
C36 H36C . 0.98
C37 O16 . 1.433(8)
C37 C38 . 1.510(10)
C37 H37A . 0.99
C37 H37B . 0.99
C38 H38A . 0.98
C38 H38B . 0.98
C38 H38C . 0.98
O6 C30 1_455 1.238(8)
O7 H7 . 0.9064
O8 H9 . 0.7435
O14 C11 1_655 1.263(8)
O15 H15 . 0.8804
O16 H16 . 0.802
