#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:20:52 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179408 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/05/4330538.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_4330538
loop_
_publ_author_name
'Shae Anne Vaughn'
'Bryan C. Chakoumakos'
'Radu Custelcean'
'Joanne O. Ramey'
'Mark D. Smith'
'Lynn A. Boatner'
'Hans-Conrad zur Loye'
_publ_contact_author             'Bryan C. Chakoumakos'
_publ_contact_author_email       kou@ornl.gov
_publ_section_title
;
 New Family of Cerium Halide Based Materials: CeX3.ROH Compounds
 Containing Planes, Chains, and Tetradecanuclear Rings
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10503
_journal_page_last               10511
_journal_paper_doi               10.1021/ic3003349
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C54 H126 Ce7 Cl21 O20'
_chemical_formula_sum            'C54 H126 Ce7 Cl21 O20'
_chemical_formula_weight         2820.84
_chemical_name_common            (CeCl3)7(PrOH)18(H2O)2
_chemical_name_systematic
;
 ?
;
_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           SHELXL-97
_cell_angle_alpha                104.428(2)
_cell_angle_beta                 104.554(2)
_cell_angle_gamma                97.692(2)
_cell_formula_units_Z            2
_cell_length_a                   13.6787(15)
_cell_length_b                   20.156(2)
_cell_length_c                   21.192(2)
_cell_measurement_temperature    173(2)
_cell_volume                     5355.3(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker PLATFORM three-circle diffractometer'
_diffrn_measurement_method       '4K APEX CCD detector'
_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  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0636
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            66733
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    3.484
_exptl_absorpt_correction_T_max  0.7220
_exptl_absorpt_correction_T_min  0.5282
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_description       plate
_exptl_crystal_F_000             2746
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.796
_refine_diff_density_min         -1.829
_refine_diff_density_rms         0.272
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     855
_refine_ls_number_reflns         26487
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0600
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0891P)²+23.7133P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1510
_refine_ls_wR_factor_ref         0.1754
_reflns_number_gt                18290
_reflns_number_total             26487
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3003349_si_002_3.cif
_cod_data_source_block           3
_cod_original_cell_volume        5355.3(10)
_cod_database_code               4330538
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 0.70815(4) 0.68381(2) 0.39823(2) 0.03088(12) Uani 1 1 d .
Cl1 Cl 0.6160(4) 0.57017(17) 0.43126(15) 0.0673(17) Uani 0.612(16) 1 d P
O1A O 0.6160(4) 0.57017(17) 0.43126(15) 0.0673(17) Uani 0.388(16) 1 d P
O1 O 0.8434(5) 0.6304(4) 0.3581(3) 0.0414(15) Uani 1 1 d .
C1 C 0.9538(14) 0.6409(12) 0.3814(8) 0.120(7) Uani 1 1 d .
H1A H 0.9808 0.6681 0.3541 0.145 Uiso 1 1 calc R
H1B H 0.9761 0.6719 0.4289 0.145 Uiso 1 1 calc R
Ce2 Ce 0.63468(3) 0.63266(2) 0.153659(19) 0.02374(10) Uani 1 1 d .
Cl2 Cl 0.8673(2) 0.69395(13) 0.52067(10) 0.0503(6) Uani 1 1 d .
O2 O 0.5395(5) 0.7084(4) 0.3449(3) 0.0423(15) Uani 1 1 d .
C2 C 1.0031(18) 0.5893(15) 0.3812(12) 0.155(11) Uani 1 1 d .
H2A H 1.0783 0.6081 0.4020 0.187 Uiso 1 1 calc R
H2B H 0.9910 0.5599 0.3339 0.187 Uiso 1 1 calc R
Ce3 Ce 0.49165(4) 0.42561(2) 0.19391(2) 0.02853(11) Uani 1 1 d .
Cl3 Cl 0.64298(18) 0.75291(12) 0.51235(10) 0.0405(5) Uani 1 1 d .
O3 O 0.5060(5) 0.6289(3) 0.0444(3) 0.0330(13) Uani 1 1 d .
C3 C 0.962(3) 0.5450(19) 0.423(2) 0.240(17) Uiso 1 1 d .
H3A H 0.9973 0.5059 0.4236 0.360 Uiso 1 1 calc R
H3B H 0.8874 0.5267 0.4021 0.360 Uiso 1 1 calc R
H3C H 0.9748 0.5745 0.4700 0.360 Uiso 1 1 calc R
Ce4 Ce 0.30022(4) 0.22626(2) 0.11925(2) 0.02809(11) Uani 1 1 d .
Cl4 Cl 0.82360(19) 0.82569(11) 0.45011(9) 0.0434(6) Uani 1 1 d .
O4 O 0.7040(5) 0.5878(3) 0.0545(3) 0.0356(14) Uani 1 1 d .
C4 C 0.4418(15) 0.6981(11) 0.3581(10) 0.113(6) Uiso 1 1 d .
H4A H 0.4048 0.6494 0.3323 0.135 Uiso 1 1 calc R
H4B H 0.4553 0.7020 0.4072 0.135 Uiso 1 1 calc R
Ce5 Ce 0.06147(3) 0.03918(2) 0.118780(19) 0.02461(10) Uani 1 1 d .
Cl5 Cl 0.72838(17) 0.73487(10) 0.28411(9) 0.0340(5) Uani 1 1 d .
O5 O 0.6789(5) 0.4332(3) 0.1980(3) 0.0413(15) Uani 1 1 d .
C5 C 0.375(2) 0.7428(15) 0.3426(15) 0.162(10) Uiso 1 1 d .
H5A H 0.3654 0.7379 0.2937 0.195 Uiso 1 1 calc R
H5B H 0.3075 0.7193 0.3446 0.195 Uiso 1 1 calc R
Ce6 Ce -0.04049(4) -0.05294(2) 0.28210(2) 0.02616(11) Uani 1 1 d .
Cl6 Cl 0.45323(18) 0.66294(12) 0.18501(10) 0.0385(5) Uani 1 1 d .
O6 O 0.3724(5) 0.5091(3) 0.1959(3) 0.0431(15) Uani 1 1 d .
C6 C 0.379(3) 0.8042(17) 0.3676(17) 0.216(15) Uiso 1 1 d .
H6A H 0.3321 0.8215 0.3353 0.324 Uiso 1 1 calc R
H6B H 0.4499 0.8303 0.3782 0.324 Uiso 1 1 calc R
H6C H 0.3590 0.8108 0.4096 0.324 Uiso 1 1 calc R
Ce7 Ce 0.15108(4) 0.17071(2) 0.41003(2) 0.02983(12) Uani 1 1 d .
Cl7 Cl 0.81020(16) 0.57810(11) 0.20212(10) 0.0330(4) Uani 1 1 d .
O7 O 0.3430(5) 0.1866(3) 0.0098(3) 0.0390(15) Uani 1 1 d .
C7 C 0.4672(7) 0.6861(5) 0.0245(4) 0.038(2) Uani 1 1 d .
H7A H 0.5005 0.6985 -0.0086 0.046 Uiso 1 1 calc R
H7B H 0.4857 0.7276 0.0652 0.046 Uiso 1 1 calc R
Cl8 Cl 0.71690(17) 0.75085(10) 0.12160(9) 0.0339(5) Uani 1 1 d .
O8 O 0.3840(6) 0.2009(4) 0.2283(4) 0.056(2) Uani 1 1 d .
C8 C 0.3534(8) 0.6681(5) -0.0066(6) 0.051(3) Uani 1 1 d .
H8A H 0.3195 0.6578 0.0270 0.061 Uiso 1 1 calc R
H8B H 0.3342 0.6257 -0.0464 0.061 Uiso 1 1 calc R
Cl9 Cl 0.52675(15) 0.48943(9) 0.09318(9) 0.0285(4) Uani 1 1 d .
O9 O 0.1381(5) 0.2105(3) 0.0285(3) 0.0403(15) Uani 1 1 d .
C9 C 0.3163(16) 0.7297(9) -0.0295(11) 0.119(7) Uani 1 1 d .
H9A H 0.2411 0.7175 -0.0498 0.179 Uiso 1 1 calc R
H9B H 0.3493 0.7393 -0.0632 0.179 Uiso 1 1 calc R
H9C H 0.3349 0.7715 0.0101 0.179 Uiso 1 1 calc R
Cl10 Cl 0.60584(16) 0.57023(9) 0.26770(9) 0.0288(4) Uani 1 1 d .
O10 O 0.1900(5) -0.0235(3) 0.1729(3) 0.0363(14) Uani 1 1 d .
C10 C 0.7335(7) 0.5232(5) 0.0289(4) 0.038(2) Uani 1 1 d .
H10A H 0.6887 0.4994 -0.0183 0.045 Uiso 1 1 calc R
H10B H 0.7230 0.4922 0.0573 0.045 Uiso 1 1 calc R
Cl11 Cl 0.32911(17) 0.34827(10) 0.06959(9) 0.0334(4) Uani 1 1 d .
O11 O -0.0972(5) 0.0761(3) 0.1357(3) 0.0341(13) Uani 1 1 d .
C11 C 0.8432(9) 0.5345(6) 0.0292(7) 0.061(3) Uani 1 1 d .
H11A H 0.8884 0.5625 0.0751 0.073 Uiso 1 1 calc R
H11B H 0.8529 0.5602 -0.0037 0.073 Uiso 1 1 calc R
Cl12 Cl 0.51888(18) 0.28527(11) 0.16092(12) 0.0401(5) Uani 1 1 d .
O12 O -0.0744(5) -0.1815(3) 0.2297(3) 0.0401(15) Uani 1 1 d .
C12 C 0.8713(14) 0.4620(9) 0.0090(11) 0.115(7) Uani 1 1 d .
H12A H 0.9437 0.4682 0.0090 0.172 Uiso 1 1 calc R
H12B H 0.8266 0.4349 -0.0368 0.172 Uiso 1 1 calc R
H12C H 0.8616 0.4370 0.0418 0.172 Uiso 1 1 calc R
Cl13 Cl 0.3227(2) 0.35076(11) 0.22537(10) 0.0439(6) Uani 1 1 d .
O13 O -0.2089(6) -0.1081(4) 0.2896(5) 0.074(3) Uani 1 1 d .
C13 C 0.7580(10) 0.4024(7) 0.2313(9) 0.087(5) Uani 1 1 d .
H13A H 0.7259 0.3554 0.2313 0.104 Uiso 1 1 calc R
H13B H 0.7884 0.4315 0.2794 0.104 Uiso 1 1 calc R
Cl14 Cl 0.24148(17) 0.07741(10) 0.07814(10) 0.0337(4) Uani 1 1 d .
O14 O -0.0096(5) -0.1121(3) 0.3778(3) 0.0398(15) Uani 1 1 d .
C14 C 0.8440(13) 0.3955(11) 0.1978(9) 0.103(6) Uani 1 1 d .
H14A H 0.8116 0.3763 0.1479 0.124 Uiso 1 1 calc R
H14B H 0.8845 0.4432 0.2066 0.124 Uiso 1 1 calc R
Cl15 Cl 0.13130(17) 0.18898(10) 0.17316(9) 0.0327(4) Uani 1 1 d .
O15 O 0.2601(5) 0.0813(3) 0.4050(3) 0.0415(15) Uani 1 1 d .
C15 C 0.913(2) 0.3542(15) 0.2178(15) 0.182(11) Uiso 1 1 d .
H15A H 0.9636 0.3537 0.1924 0.273 Uiso 1 1 calc R
H15B H 0.8746 0.3063 0.2082 0.273 Uiso 1 1 calc R
H15C H 0.9483 0.3735 0.2668 0.273 Uiso 1 1 calc R
Cl16 Cl 0.03414(16) -0.07743(10) 0.00075(8) 0.0304(4) Uani 1 1 d .
O16 O -0.0283(6) 0.1793(3) 0.3529(4) 0.0515(18) Uani 1 1 d .
C16 C 0.2617(9) 0.4970(7) 0.1689(7) 0.063(3) Uani 1 1 d .
H16A H 0.2327 0.4460 0.1527 0.075 Uiso 1 1 calc R
H16B H 0.2441 0.5156 0.1293 0.075 Uiso 1 1 calc R
Cl17 Cl -0.06015(17) -0.07383(10) 0.14095(9) 0.0330(5) Uani 1 1 d .
O17 O 0.4774(9) 0.3164(6) 0.3536(5) 0.105(4) Uani 1 1 d .
C17 C 0.2137(11) 0.5320(10) 0.2222(9) 0.098(5) Uani 1 1 d .
H17A H 0.2404 0.5200 0.2649 0.117 Uiso 1 1 calc R
H17B H 0.2319 0.5835 0.2322 0.117 Uiso 1 1 calc R
Cl18 Cl 0.09301(15) 0.07531(9) 0.26878(8) 0.0273(4) Uani 1 1 d .
O18 O 0.3337(10) 0.3687(5) 0.4049(6) 0.109(4) Uani 1 1 d .
C18 C 0.0973(16) 0.5068(12) 0.1951(15) 0.169(12) Uani 1 1 d .
H18A H 0.0657 0.5288 0.2294 0.254 Uiso 1 1 calc R
H18B H 0.0798 0.4558 0.1852 0.254 Uiso 1 1 calc R
H18C H 0.0712 0.5196 0.1532 0.254 Uiso 1 1 calc R
Cl19 Cl -0.17407(16) 0.03879(11) 0.25104(10) 0.0351(4) Uani 1 1 d .
O19 O 0.5726(7) 0.4292(3) 0.3215(3) 0.106(3) Uani 0.612(16) 1 d P
Cl22 Cl 0.5726(7) 0.4292(3) 0.3215(3) 0.106(3) Uani 0.388(16) 1 d P
C19 C 0.4046(10) 0.1390(6) -0.0099(6) 0.061(3) Uani 1 1 d .
H19A H 0.4233 0.1153 0.0258 0.073 Uiso 1 1 calc R
H19B H 0.4695 0.1659 -0.0115 0.073 Uiso 1 1 calc R
Cl20 Cl 0.16476(16) -0.07016(11) 0.30242(10) 0.0327(4) Uani 1 1 d .
O20 O 0.2003(7) 0.2384(4) 0.3359(3) 0.068(3) Uani 1 1 d .
C20 C 0.3580(12) 0.0863(7) -0.0743(6) 0.073(4) Uani 1 1 d .
H20A H 0.3329 0.1094 -0.1096 0.087 Uiso 1 1 calc R
H20B H 0.2975 0.0556 -0.0715 0.087 Uiso 1 1 calc R
Cl21 Cl 0.01243(18) 0.05162(10) 0.40801(9) 0.0357(5) Uani 1 1 d .
C21 C 0.4339(11) 0.0405(7) -0.0966(7) 0.075(4) Uani 1 1 d .
H21A H 0.3981 0.0055 -0.1407 0.113 Uiso 1 1 calc R
H21B H 0.4580 0.0167 -0.0623 0.113 Uiso 1 1 calc R
H21C H 0.4932 0.0704 -0.1006 0.113 Uiso 1 1 calc R
C22 C 0.3904(10) 0.1399(7) 0.2518(6) 0.074(4) Uani 1 1 d .
H22A H 0.3237 0.1057 0.2310 0.089 Uiso 1 1 calc R
H22B H 0.4048 0.1536 0.3020 0.089 Uiso 1 1 calc R
C23 C 0.4822(15) 0.1042(10) 0.2307(13) 0.153(11) Uani 1 1 d .
H23A H 0.4759 0.0579 0.2392 0.184 Uiso 1 1 calc R
H23B H 0.4696 0.0956 0.1810 0.184 Uiso 1 1 calc R
C24 C 0.578(2) 0.1389(14) 0.2616(13) 0.162(10) Uani 1 1 d .
H24A H 0.6256 0.1116 0.2446 0.244 Uiso 1 1 calc R
H24B H 0.5936 0.1467 0.3109 0.244 Uiso 1 1 calc R
H24C H 0.5875 0.1841 0.2521 0.244 Uiso 1 1 calc R
C25 C 0.0844(8) 0.2470(5) -0.0155(5) 0.042(2) Uani 1 1 d .
H25A H 0.1363 0.2826 -0.0211 0.050 Uiso 1 1 calc R
H25B H 0.0498 0.2130 -0.0611 0.050 Uiso 1 1 calc R
C26 C 0.010(2) 0.2806(14) 0.0069(11) 0.156(10) Uani 1 1 d D
H26A H -0.0534 0.2436 -0.0090 0.187 Uiso 1 1 calc R
H26B H -0.0035 0.3133 -0.0206 0.187 Uiso 1 1 calc R
C27 C 0.015(3) 0.3191(19) 0.0748(14) 0.258(18) Uiso 1 1 d D
H27A H -0.0503 0.3348 0.0740 0.387 Uiso 1 1 calc R
H27B H 0.0721 0.3600 0.0920 0.387 Uiso 1 1 calc R
H27C H 0.0253 0.2890 0.1047 0.387 Uiso 1 1 calc R
C28 C 0.2411(17) -0.0758(11) 0.1441(8) 0.126(8) Uani 1 1 d .
H28A H 0.1853 -0.1150 0.1120 0.151 Uiso 1 1 calc R
H28B H 0.2764 -0.0554 0.1157 0.151 Uiso 1 1 calc R
C29 C 0.304(2) -0.1033(16) 0.1759(15) 0.178(11) Uiso 1 1 d .
H29A H 0.2791 -0.1114 0.2138 0.214 Uiso 1 1 calc R
H29B H 0.3694 -0.0675 0.1971 0.214 Uiso 1 1 calc R
C30 C 0.333(2) -0.1707(11) 0.1429(11) 0.151(10) Uani 1 1 d .
H30A H 0.3781 -0.1859 0.1782 0.227 Uiso 1 1 calc R
H30B H 0.3702 -0.1626 0.1105 0.227 Uiso 1 1 calc R
H30C H 0.2706 -0.2071 0.1188 0.227 Uiso 1 1 calc R
C31 C -0.1319(9) 0.1409(6) 0.1379(5) 0.054(3) Uani 1 1 d .
H31A H -0.1026 0.1635 0.1084 0.064 Uiso 1 1 calc R
H31B H -0.1039 0.1725 0.1852 0.064 Uiso 1 1 calc R
C32 C -0.2438(12) 0.1338(9) 0.1165(8) 0.088(5) Uani 1 1 d .
H32A H -0.2604 0.1809 0.1262 0.106 Uiso 1 1 calc R
H32B H -0.2746 0.1078 0.1432 0.106 Uiso 1 1 calc R
C33 C -0.2900(14) 0.0964(10) 0.0428(10) 0.104(5) Uani 1 1 d .
H33A H -0.3650 0.0926 0.0303 0.156 Uiso 1 1 calc R
H33B H -0.2747 0.0494 0.0331 0.156 Uiso 1 1 calc R
H33C H -0.2608 0.1225 0.0161 0.156 Uiso 1 1 calc R
C34 C -0.0200(7) -0.2345(5) 0.2431(4) 0.039(2) Uani 1 1 d .
H34A H -0.0657 -0.2704 0.2530 0.047 Uiso 1 1 calc R
H34B H 0.0405 -0.2134 0.2841 0.047 Uiso 1 1 calc R
C35 C 0.0158(11) -0.2690(7) 0.1840(6) 0.067(3) Uani 1 1 d .
H35A H -0.0455 -0.2953 0.1451 0.080 Uiso 1 1 calc R
H35B H 0.0526 -0.2321 0.1699 0.080 Uiso 1 1 calc R
C36 C 0.0828(14) -0.3160(10) 0.1979(9) 0.113(7) Uani 1 1 d .
H36A H 0.1028 -0.3362 0.1571 0.169 Uiso 1 1 calc R
H36B H 0.0466 -0.3537 0.2105 0.169 Uiso 1 1 calc R
H36C H 0.1448 -0.2903 0.2356 0.169 Uiso 1 1 calc R
C37 C -0.2675(16) -0.0697(12) 0.3377(11) 0.133(7) Uiso 1 1 d D
H37A H -0.2425 -0.0183 0.3563 0.160 Uiso 1 1 calc R
H37B H -0.2778 -0.0916 0.3731 0.160 Uiso 1 1 calc R
C38 C -0.358(2) -0.0953(19) 0.2684(14) 0.226(15) Uiso 1 1 d D
H38A H -0.3663 -0.0625 0.2405 0.271 Uiso 1 1 calc R
H38B H -0.3699 -0.1449 0.2412 0.271 Uiso 1 1 calc R
C39 C -0.399(3) -0.082(2) 0.327(2) 0.30(2) Uiso 1 1 d D
H39A H -0.4743 -0.0861 0.3114 0.446 Uiso 1 1 calc R
H39B H -0.3671 -0.0341 0.3577 0.446 Uiso 1 1 calc R
H39C H -0.3837 -0.1157 0.3525 0.446 Uiso 1 1 calc R
C40 C 0.0783(9) -0.0944(5) 0.4385(5) 0.049(3) Uani 1 1 d .
H40A H 0.0583 -0.0693 0.4782 0.059 Uiso 1 1 calc R
H40B H 0.1348 -0.0620 0.4333 0.059 Uiso 1 1 calc R
C41 C 0.1169(13) -0.1550(8) 0.4524(8) 0.086(4) Uani 1 1 d .
H41A H 0.1341 -0.1817 0.4121 0.103 Uiso 1 1 calc R
H41B H 0.0623 -0.1862 0.4607 0.103 Uiso 1 1 calc R
C42 C 0.2128(16) -0.1323(11) 0.5145(10) 0.124(7) Uani 1 1 d .
H42A H 0.2374 -0.1738 0.5226 0.186 Uiso 1 1 calc R
H42B H 0.1954 -0.1068 0.5546 0.186 Uiso 1 1 calc R
H42C H 0.2671 -0.1018 0.5060 0.186 Uiso 1 1 calc R
C43 C 0.3353(11) 0.0674(6) 0.4596(6) 0.070(4) Uani 1 1 d .
H43A H 0.3121 0.0197 0.4622 0.084 Uiso 1 1 calc R
H43B H 0.3414 0.1014 0.5037 0.084 Uiso 1 1 calc R
C44 C 0.4431(18) 0.0735(14) 0.4455(9) 0.170(14) Uani 1 1 d .
H44A H 0.4643 0.1214 0.4427 0.204 Uiso 1 1 calc R
H44B H 0.4944 0.0682 0.4852 0.204 Uiso 1 1 calc R
C45 C 0.448(2) 0.0255(17) 0.3866(18) 0.208(15) Uani 1 1 d .
H45A H 0.5178 0.0339 0.3827 0.312 Uiso 1 1 calc R
H45B H 0.3989 0.0310 0.3466 0.312 Uiso 1 1 calc R
H45C H 0.4294 -0.0222 0.3893 0.312 Uiso 1 1 calc R
C46 C -0.0761(12) 0.2345(7) 0.3384(7) 0.083(4) Uani 1 1 d .
H46A H -0.1190 0.2193 0.2901 0.100 Uiso 1 1 calc R
H46B H -0.0222 0.2757 0.3451 0.100 Uiso 1 1 calc R
C47 C -0.1432(17) 0.2551(12) 0.3838(11) 0.127(8) Uani 1 1 d .
H47A H -0.1048 0.2611 0.4319 0.152 Uiso 1 1 calc R
H47B H -0.2058 0.2177 0.3705 0.152 Uiso 1 1 calc R
C48 C -0.175(2) 0.3247(18) 0.3768(16) 0.215(15) Uani 1 1 d .
H48A H -0.2183 0.3381 0.4063 0.322 Uiso 1 1 calc R
H48B H -0.2137 0.3183 0.3293 0.322 Uiso 1 1 calc R
H48C H -0.1128 0.3617 0.3904 0.322 Uiso 1 1 calc R
C49 C 0.5548(14) 0.2987(9) 0.4028(7) 0.096(5) Uani 1 1 d .
H49A H 0.5235 0.2566 0.4126 0.115 Uiso 1 1 calc R
H49B H 0.6106 0.2867 0.3828 0.115 Uiso 1 1 calc R
C50 C 0.5983(14) 0.3534(10) 0.4648(7) 0.102(6) Uani 1 1 d .
H50A H 0.5440 0.3625 0.4872 0.123 Uiso 1 1 calc R
H50B H 0.6244 0.3967 0.4549 0.123 Uiso 1 1 calc R
C51 C 0.6878(18) 0.3350(15) 0.5139(12) 0.167(10) Uani 1 1 d .
H51A H 0.7161 0.3740 0.5560 0.250 Uiso 1 1 calc R
H51B H 0.7421 0.3265 0.4921 0.250 Uiso 1 1 calc R
H51C H 0.6618 0.2927 0.5247 0.250 Uiso 1 1 calc R
C52 C 0.3320(16) 0.4439(11) 0.3990(11) 0.126(7) Uiso 1 1 d .
H52A H 0.3923 0.4771 0.4344 0.151 Uiso 1 1 calc R
H52B H 0.3383 0.4454 0.3539 0.151 Uiso 1 1 calc R
C53 C 0.2440(19) 0.4645(13) 0.4068(13) 0.148(9) Uiso 1 1 d .
H53A H 0.2465 0.5129 0.4038 0.178 Uiso 1 1 calc R
H53B H 0.2377 0.4639 0.4522 0.178 Uiso 1 1 calc R
C54 C 0.148(3) 0.4136(19) 0.349(2) 0.256(18) Uiso 1 1 d .
H54A H 0.0848 0.4285 0.3550 0.384 Uiso 1 1 calc R
H54B H 0.1457 0.3658 0.3527 0.384 Uiso 1 1 calc R
H54C H 0.1545 0.4148 0.3046 0.384 Uiso 1 1 calc R
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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Ce1 O1 136.56(18) . .
O2 Ce1 Cl1 92.70(19) . .
O1 Ce1 Cl1 98.03(19) . .
O2 Ce1 Cl4 97.57(17) . .
O1 Ce1 Cl4 96.80(16) . .
Cl1 Ce1 Cl4 145.55(7) . .
O2 Ce1 Cl2 148.51(14) . .
O1 Ce1 Cl2 74.90(14) . .
Cl1 Ce1 Cl2 81.49(10) . .
Cl4 Ce1 Cl2 72.65(7) . .
O2 Ce1 Cl3 75.83(14) . .
O1 Ce1 Cl3 147.58(14) . .
Cl1 Ce1 Cl3 78.19(9) . .
Cl4 Ce1 Cl3 72.69(6) . .
Cl2 Ce1 Cl3 72.69(7) . .
O2 Ce1 Cl5 72.50(15) . .
O1 Ce1 Cl5 73.96(15) . .
Cl1 Ce1 Cl5 143.23(7) . .
Cl4 Ce1 Cl5 70.99(5) . .
Cl2 Ce1 Cl5 128.04(8) . .
Cl3 Ce1 Cl5 127.22(7) . .
O2 Ce1 Cl10 71.83(14) . .
O1 Ce1 Cl10 71.49(14) . .
Cl1 Ce1 Cl10 72.91(7) . .
Cl4 Ce1 Cl10 141.50(5) . .
Cl2 Ce1 Cl10 133.77(6) . .
Cl3 Ce1 Cl10 134.91(6) . .
Cl5 Ce1 Cl10 70.52(5) . .
C1 O1 Ce1 136.4(8) . .
C2 C1 O1 123(2) . .
O3 Ce2 O4 70.5(2) . .
O3 Ce2 Cl8 76.01(14) . .
O4 Ce2 Cl8 73.46(14) . .
O3 Ce2 Cl6 72.65(14) . .
O4 Ce2 Cl6 142.40(15) . .
Cl8 Ce2 Cl6 104.53(7) . .
O3 Ce2 Cl7 140.80(14) . .
O4 Ce2 Cl7 72.01(15) . .
Cl8 Ce2 Cl7 103.75(6) . .
Cl6 Ce2 Cl7 141.01(6) . .
O3 Ce2 Cl5 135.27(14) . .
O4 Ce2 Cl5 131.88(15) . .
Cl8 Ce2 Cl5 76.34(5) . .
Cl6 Ce2 Cl5 81.19(7) . .
Cl7 Ce2 Cl5 80.02(6) . .
O3 Ce2 Cl9 74.08(14) . .
O4 Ce2 Cl9 75.51(14) . .
Cl8 Ce2 Cl9 142.46(5) . .
Cl6 Ce2 Cl9 87.65(6) . .
Cl7 Ce2 Cl9 86.01(6) . .
Cl5 Ce2 Cl9 141.15(5) . .
O3 Ce2 Cl10 129.94(14) . .
O4 Ce2 Cl10 130.95(14) . .
Cl8 Ce2 Cl10 146.21(5) . .
Cl6 Ce2 Cl10 70.90(6) . .
Cl7 Ce2 Cl10 70.63(6) . .
Cl5 Ce2 Cl10 69.87(5) . .
Cl9 Ce2 Cl10 71.31(5) . .
Ce7 Cl2 Ce1 93.89(7) 2_666 .
C4 O2 Ce1 132.2(9) . .
C1 C2 C3 108(2) . .
O6 Ce3 O5 135.5(2) . .
O6 Ce3 O19 106.3(2) . .
O5 Ce3 O19 79.9(2) . .
O6 Ce3 Cl12 148.92(15) . .
O5 Ce3 Cl12 74.19(14) . .
O19 Ce3 Cl12 85.44(14) . .
O6 Ce3 Cl9 78.14(16) . .
O5 Ce3 Cl9 72.15(15) . .
O19 Ce3 Cl9 141.79(14) . .
Cl12 Ce3 Cl9 110.55(6) . .
O6 Ce3 Cl11 81.12(15) . .
O5 Ce3 Cl11 120.42(16) . .
O19 Ce3 Cl11 143.21(13) . .
Cl12 Ce3 Cl11 73.13(6) . .
Cl9 Ce3 Cl11 74.77(5) . .
O6 Ce3 Cl13 78.17(16) . .
O5 Ce3 Cl13 143.76(15) . .
O19 Ce3 Cl13 76.57(16) . .
Cl12 Ce3 Cl13 76.79(7) . .
Cl9 Ce3 Cl13 139.70(7) . .
Cl11 Ce3 Cl13 69.71(6) . .
O6 Ce3 Cl10 68.88(15) . .
O5 Ce3 Cl10 71.24(14) . .
O19 Ce3 Cl10 73.25(11) . .
Cl12 Ce3 Cl10 141.88(6) . .
Cl9 Ce3 Cl10 73.39(5) . .
Cl11 Ce3 Cl10 139.80(6) . .
Cl13 Ce3 Cl10 125.86(6) . .
Ce7 Cl3 Ce1 92.96(7) 2_666 .
C7 O3 Ce2 128.4(5) . .
O9 Ce4 O7 74.7(2) . .
O9 Ce4 O8 146.1(2) . .
O7 Ce4 O8 125.2(2) . .
O9 Ce4 Cl13 108.86(17) . .
O7 Ce4 Cl13 140.21(14) . .
O8 Ce4 Cl13 74.44(19) . .
O9 Ce4 Cl14 80.93(15) . .
O7 Ce4 Cl14 74.92(14) . .
O8 Ce4 Cl14 79.24(17) . .
Cl13 Ce4 Cl14 144.56(6) . .
O9 Ce4 Cl12 142.54(15) . .
O7 Ce4 Cl12 78.36(16) . .
O8 Ce4 Cl12 71.38(17) . .
Cl13 Ce4 Cl12 76.90(7) . .
Cl14 Ce4 Cl12 116.44(7) . .
O9 Ce4 Cl15 73.05(15) . .
O7 Ce4 Cl15 136.81(15) . .
O8 Ce4 Cl15 74.80(18) . .
Cl13 Ce4 Cl15 78.14(6) . .
Cl14 Ce4 Cl15 72.31(6) . .
Cl12 Ce4 Cl15 142.15(6) . .
O9 Ce4 Cl11 75.45(14) . .
O7 Ce4 Cl11 72.87(14) . .
O8 Ce4 Cl11 133.48(16) . .
Cl13 Ce4 Cl11 70.10(6) . .
Cl14 Ce4 Cl11 143.99(6) . .
Cl12 Ce4 Cl11 72.03(6) . .
Cl15 Ce4 Cl11 124.14(6) . .
Ce1 Cl4 Ce7 93.20(6) . 2_666
C10 O4 Ce2 132.5(5) . .
C5 C4 O2 118.5(19) . .
O11 Ce5 O10 136.86(18) . .
O11 Ce5 Cl17 72.49(14) . .
O10 Ce5 Cl17 75.25(14) . .
O11 Ce5 Cl16 116.21(14) . .
O10 Ce5 Cl16 81.81(14) . .
Cl17 Ce5 Cl16 75.73(5) . .
O11 Ce5 Cl14 143.42(14) . .
O10 Ce5 Cl14 75.74(14) . .
Cl17 Ce5 Cl14 143.29(6) . .
Cl16 Ce5 Cl14 78.32(6) . .
O11 Ce5 Cl15 78.41(15) . .
O10 Ce5 Cl15 111.47(14) . .
Cl17 Ce5 Cl15 140.18(5) . .
Cl16 Ce5 Cl15 142.97(5) . .
Cl14 Ce5 Cl15 72.36(6) . .
O11 Ce5 Cl16 73.68(13) . 2
O10 Ce5 Cl16 147.53(13) . 2
Cl17 Ce5 Cl16 114.75(6) . 2
Cl16 Ce5 Cl16 71.90(7) . 2
Cl14 Ce5 Cl16 80.48(6) . 2
Cl15 Ce5 Cl16 81.26(5) . 2
O11 Ce5 Cl18 74.60(13) . .
O10 Ce5 Cl18 69.27(13) . .
Cl17 Ce5 Cl18 73.51(5) . .
Cl16 Ce5 Cl18 142.02(5) . .
Cl14 Ce5 Cl18 115.72(6) . .
Cl15 Ce5 Cl18 72.95(5) . .
Cl16 Ce5 Cl18 142.36(6) 2 .
Ce2 Cl5 Ce1 113.63(6) . .
C13 O5 Ce3 132.1(7) . .
C6 C5 C4 132(3) . .
O12 Ce6 O13 70.3(2) . .
O12 Ce6 O14 71.30(19) . .
O13 Ce6 O14 70.5(3) . .
O12 Ce6 Cl21 142.90(15) . .
O13 Ce6 Cl21 95.4(2) . .
O14 Ce6 Cl21 71.65(14) . .
O12 Ce6 Cl20 81.04(16) . .
O13 Ce6 Cl20 141.12(19) . .
O14 Ce6 Cl20 75.86(16) . .
Cl21 Ce6 Cl20 91.91(6) . .
O12 Ce6 Cl19 126.84(15) . .
O13 Ce6 Cl19 75.35(19) . .
O14 Ce6 Cl19 131.34(15) . .
Cl21 Ce6 Cl19 78.35(6) . .
Cl20 Ce6 Cl19 143.41(6) . .
O12 Ce6 Cl17 74.01(15) . .
O13 Ce6 Cl17 107.2(3) . .
O14 Ce6 Cl17 143.74(14) . .
Cl21 Ce6 Cl17 142.62(6) . .
Cl20 Ce6 Cl17 88.75(6) . .
Cl19 Ce6 Cl17 79.09(6) . .
O12 Ce6 Cl18 135.39(16) . .
O13 Ce6 Cl18 148.04(18) . .
O14 Ce6 Cl18 129.44(14) . .
Cl21 Ce6 Cl18 73.14(5) . .
Cl20 Ce6 Cl18 70.27(6) . .
Cl19 Ce6 Cl18 73.16(6) . .
Cl17 Ce6 Cl18 71.99(5) . .
C16 O6 Ce3 130.7(6) . .
O20 Ce7 O15 103.8(3) . .
O20 Ce7 O16 84.1(3) . .
O15 Ce7 O16 138.0(2) . .
O20 Ce7 Cl2 79.60(19) . 2_666
O15 Ce7 Cl2 146.49(14) . 2_666
O16 Ce7 Cl2 75.26(16) . 2_666
O20 Ce7 Cl21 142.67(17) . .
O15 Ce7 Cl21 78.48(16) . .
O16 Ce7 Cl21 71.76(17) . .
Cl2 Ce7 Cl21 119.14(8) 2_666 .
O20 Ce7 Cl3 76.7(2) . 2_666
O15 Ce7 Cl3 74.91(15) . 2_666
O16 Ce7 Cl3 145.70(16) . 2_666
Cl2 Ce7 Cl3 73.51(8) 2_666 2_666
Cl21 Ce7 Cl3 137.35(7) . 2_666
O20 Ce7 Cl4 143.60(15) . 2_666
O15 Ce7 Cl4 87.00(15) . 2_666
O16 Ce7 Cl4 111.07(19) . 2_666
Cl2 Ce7 Cl4 73.19(7) 2_666 2_666
Cl21 Ce7 Cl4 73.18(6) . 2_666
Cl3 Ce7 Cl4 72.72(6) 2_666 2_666
O20 Ce7 Cl18 71.63(15) . .
O15 Ce7 Cl18 70.25(14) . .
O16 Ce7 Cl18 73.63(17) . .
Cl2 Ce7 Cl18 139.23(6) 2_666 .
Cl21 Ce7 Cl18 74.43(5) . .
Cl3 Ce7 Cl18 124.63(6) 2_666 .
Cl4 Ce7 Cl18 143.44(6) 2_666 .
C19 O7 Ce4 130.8(6) . .
O3 C7 C8 111.9(7) . .
C22 O8 Ce4 136.9(6) . .
C7 C8 C9 109.9(11) . .
Ce3 Cl9 Ce2 111.55(6) . .
C25 O9 Ce4 141.1(5) . .
Ce3 Cl10 Ce1 150.29(7) . .
Ce3 Cl10 Ce2 103.73(5) . .
Ce1 Cl10 Ce2 105.98(5) . .
C28 O10 Ce5 131.8(7) . .
O4 C10 C11 111.8(8) . .
Ce3 Cl11 Ce4 91.66(6) . .
C31 O11 Ce5 132.2(6) . .
C10 C11 C12 108.0(10) . .
Ce3 Cl12 Ce4 93.65(7) . .
C34 O12 Ce6 133.4(5) . .
Ce4 Cl13 Ce3 93.32(6) . .
C37 O13 Ce6 123.4(10) . .
O5 C13 C14 113.5(12) . .
Ce4 Cl14 Ce5 108.34(7) . .
C40 O14 Ce6 128.3(5) . .
C15 C14 C13 117.4(19) . .
Ce5 Cl15 Ce4 106.45(6) . .
C43 O15 Ce7 130.0(7) . .
Ce5 Cl16 Ce5 108.10(7) . 2
C46 O16 Ce7 135.0(7) . .
O6 C16 C17 111.5(11) . .
Ce5 Cl17 Ce6 112.02(6) . .
C18 C17 C16 108.9(15) . .
Ce7 Cl18 Ce5 155.29(7) . .
Ce7 Cl18 Ce6 100.87(5) . .
Ce5 Cl18 Ce6 102.46(5) . .
O7 C19 C20 115.5(11) . .
C19 C20 C21 112.9(12) . .
Ce6 Cl21 Ce7 111.17(6) . .
O8 C22 C23 109.8(11) . .
C24 C23 C22 118(2) . .
C26 C25 O9 115.7(11) . .
C25 C26 C27 129(3) . .
C29 C28 O10 126.6(19) . .
C28 C29 C30 123(3) . .
O11 C31 C32 115.1(11) . .
C31 C32 C33 111.8(13) . .
O12 C34 C35 112.0(8) . .
C36 C35 C34 114.4(12) . .
O13 C37 C38 81.0(17) . .
C39 C38 C37 69(2) . .
O14 C40 C41 113.8(9) . .
C40 C41 C42 111.0(13) . .
O15 C43 C44 109.7(12) . .
C45 C44 C43 116(2) . .
O16 C46 C47 111.7(14) . .
C46 C47 C48 109.5(18) . .
C50 C49 O17 113.2(15) . .
C49 C50 C51 111.7(18) . .
C53 C52 O18 112(2) . .
C52 C53 C54 109(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 O2 2.474(7) .
Ce1 O1 2.485(6) .
Ce1 Cl1 2.792(3) .
Ce1 Cl4 2.869(2) .
Ce1 Cl2 2.880(2) .
Ce1 Cl3 2.885(2) .
Ce1 Cl5 2.9130(19) .
Ce1 Cl10 2.9820(18) .
O1 C1 1.434(18) .
C1 C2 1.31(3) .
Ce2 O3 2.509(5) .
Ce2 O4 2.534(6) .
Ce2 Cl8 2.8061(19) .
Ce2 Cl6 2.830(2) .
Ce2 Cl7 2.839(2) .
Ce2 Cl5 2.8641(18) .
Ce2 Cl9 2.8673(18) .
Ce2 Cl10 3.0727(18) .
Cl2 Ce7 2.835(2) 2_666
O2 C4 1.431(19) .
C2 C3 1.55(4) .
Ce3 O6 2.496(7) .
Ce3 O5 2.523(6) .
Ce3 O19 2.631(7) .
Ce3 Cl12 2.838(2) .
Ce3 Cl9 2.8567(18) .
Ce3 Cl11 2.8976(19) .
Ce3 Cl13 2.899(2) .
Ce3 Cl10 2.9435(18) .
Cl3 Ce7 2.874(2) 2_666
O3 C7 1.442(10) .
Ce4 O9 2.467(6) .
Ce4 O7 2.500(6) .
Ce4 O8 2.515(7) .
Ce4 Cl13 2.843(2) .
Ce4 Cl14 2.8472(19) .
Ce4 Cl12 2.887(2) .
Ce4 Cl15 2.915(2) .
Ce4 Cl11 2.9242(19) .
Cl4 Ce7 2.8776(19) 2_666
O4 C10 1.432(10) .
C4 C5 1.41(3) .
Ce5 O11 2.467(6) .
Ce5 O10 2.512(6) .
Ce5 Cl17 2.8440(18) .
Ce5 Cl16 2.8785(18) .
Ce5 Cl14 2.879(2) .
Ce5 Cl15 2.8806(19) .
Ce5 Cl16 2.8808(19) 2
Ce5 Cl18 2.9823(17) .
O5 C13 1.438(14) .
C5 C6 1.21(3) .
Ce6 O12 2.479(6) .
Ce6 O13 2.480(7) .
Ce6 O14 2.574(6) .
Ce6 Cl21 2.8113(19) .
Ce6 Cl20 2.813(2) .
Ce6 Cl19 2.845(2) .
Ce6 Cl17 2.8522(18) .
Ce6 Cl18 3.0750(18) .
O6 C16 1.441(13) .
Ce7 O20 2.477(7) .
Ce7 O15 2.488(7) .
Ce7 O16 2.498(7) .
Ce7 Cl2 2.835(2) 2_666
Ce7 Cl21 2.837(2) .
Ce7 Cl3 2.874(2) 2_666
Ce7 Cl4 2.8776(19) 2_666
Ce7 Cl18 2.9692(17) .
O7 C19 1.414(13) .
C7 C8 1.484(14) .
O8 C22 1.442(13) .
C8 C9 1.543(18) .
O9 C25 1.447(11) .
O10 C28 1.436(15) .
C10 C11 1.485(14) .
O11 C31 1.441(12) .
C11 C12 1.545(19) .
O12 C34 1.426(11) .
O13 C37 1.57(2) .
C13 C14 1.52(2) .
O14 C40 1.451(12) .
C14 C15 1.39(3) .
O15 C43 1.453(13) .
Cl16 Ce5 2.8809(19) 2
O16 C46 1.422(14) .
C16 C17 1.518(18) .
O17 C49 1.438(18) .
C17 C18 1.52(2) .
O18 C52 1.55(2) .
C19 C20 1.434(16) .
C20 C21 1.562(17) .
C22 C23 1.63(3) .
C23 C24 1.32(3) .
C25 C26 1.41(2) .
C26 C27 1.437(18) .
C28 C29 1.24(3) .
C29 C30 1.52(3) .
C31 C32 1.459(18) .
C32 C33 1.48(2) .
C34 C35 1.504(14) .
C35 C36 1.436(19) .
C37 C38 1.581(18) .
C38 C39 1.476(19) .
C40 C41 1.460(17) .
C41 C42 1.53(2) .
C43 C44 1.57(3) .
C44 C45 1.40(3) .
C46 C47 1.51(2) .
C47 C48 1.55(3) .
C49 C50 1.42(2) .
C50 C51 1.55(3) .
C52 C53 1.36(3) .
C53 C54 1.57(4) .
