#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:20:52 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179408 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/05/4330539.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_4330539
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_address
;The University of South Carolina
Chemistry and Biochemistry Department
631 Sumter Street
Columbia, SC 29208
;
_publ_contact_author_email       zurloye@email.sc.edu
_publ_contact_author_name        'Hans-Conrad zur Loye'
_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
'C109.775 H292.74 Br42 Ce14 O36.595, 2.265(C3 H8 O)'
_chemical_formula_sum            'C116.57 H310.86 Br42 Ce14 O38.86'
_chemical_formula_weight         7653.01
_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                104.9620(10)
_cell_angle_beta                 105.1900(10)
_cell_angle_gamma                95.2610(10)
_cell_formula_units_Z            1
_cell_length_a                   13.5954(10)
_cell_length_b                   20.7910(15)
_cell_length_c                   22.1835(15)
_cell_measurement_reflns_used    9292
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.492
_cell_measurement_theta_min      2.234
_cell_volume                     5760.2(7)
_computing_cell_refinement       'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_data_collection       'SMART Version 5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_molecular_graphics    various
_computing_publication_material  'SHELXTL Version 6.14 (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega 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  0.0736
_diffrn_reflns_av_sigmaI/netI    0.0832
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            75700
_diffrn_reflns_theta_full        26.54
_diffrn_reflns_theta_max         26.54
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    10.038
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version 2.05 (Bruker, 2001)'
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    2.206
_exptl_crystal_description       plate
_exptl_crystal_F_000             3603
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.744
_refine_diff_density_min         -1.359
_refine_diff_density_rms         0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     869
_refine_ls_number_reflns         23827
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0479
_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)+(0.0566P)²+1.7040P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1244
_reflns_number_gt                15753
_reflns_number_total             23827
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3003349_si_002_4.cif
_cod_data_source_block           4
_cod_database_code               4330539
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.06114(4) 0.03968(2) 0.11698(2) 0.02045(12) Uani 1 1 d . . .
Ce2 Ce 0.31352(4) 0.22432(3) 0.12051(2) 0.02633(13) Uani 1 1 d . . .
Ce3 Ce 0.51013(4) 0.42241(3) 0.19585(2) 0.02484(13) Uani 1 1 d . . .
Ce4 Ce 0.63974(4) 0.63316(2) 0.14953(2) 0.02143(12) Uani 1 1 d . . .
Ce5 Ce 0.72683(5) 0.68326(3) 0.39522(2) 0.03391(15) Uani 1 1 d . . .
Ce6 Ce 0.86623(5) 0.82828(3) 0.58838(2) 0.03027(14) Uani 1 1 d . . .
Ce7 Ce 1.04005(4) 1.05409(3) 0.71970(2) 0.02565(13) Uani 1 1 d . . .
Br1 Br -0.06267(7) -0.07566(4) 0.13728(4) 0.0277(2) Uani 1 1 d . . .
Br2 Br -0.04149(7) 0.08130(4) -0.00095(4) 0.0234(2) Uani 1 1 d . . .
Br3 Br 0.24770(7) 0.07295(4) 0.07204(4) 0.0265(2) Uani 1 1 d . A .
Br4 Br 0.13602(7) 0.19134(4) 0.17603(4) 0.0269(2) Uani 1 1 d . A .
Br5 Br 0.54516(7) 0.27829(5) 0.16010(5) 0.0312(2) Uani 1 1 d . A .
Br6 Br 0.34050(9) 0.34997(5) 0.23162(5) 0.0417(3) Uani 1 1 d . A .
Br7 Br 0.33564(7) 0.34810(4) 0.07127(4) 0.0253(2) Uani 1 1 d . A .
Br8A Br 0.6269(3) 0.42615(9) 0.32935(9) 0.0483(7) Uani 0.746(5) 1 d P A .
Br8B Br 0.5734(7) 0.4334(3) 0.3348(3) 0.0483(7) Uani 0.254(5) 1 d P A .
Br9 Br 0.53110(7) 0.48835(4) 0.09152(4) 0.0245(2) Uani 1 1 d . A .
Br10 Br 0.62250(7) 0.57070(4) 0.26581(4) 0.0283(2) Uani 1 1 d . A .
Br11 Br 0.83293(7) 0.57920(5) 0.19614(4) 0.0316(2) Uani 1 1 d . A .
Br12 Br 0.44556(8) 0.66230(6) 0.18412(5) 0.0332(3) Uani 0.959(2) 1 d P A .
Br22 Br 0.484(2) 0.7045(15) 0.1898(11) 0.0332(3) Uani 0.041(2) 1 d P A .
Br13 Br 0.72018(7) 0.75323(5) 0.11673(4) 0.0296(2) Uani 1 1 d . A .
Br14 Br 0.73940(9) 0.73752(5) 0.28041(4) 0.0368(3) Uani 1 1 d . A .
Br15 Br 0.89941(10) 0.69180(6) 0.51824(5) 0.0523(3) Uani 1 1 d . A .
Br16 Br 0.65205(9) 0.74867(5) 0.50980(5) 0.0423(3) Uani 1 1 d . A .
Br17 Br 0.83566(9) 0.82826(5) 0.44789(4) 0.0429(3) Uani 1 1 d . A .
Br18 Br 0.91153(7) 0.92194(4) 0.72990(4) 0.0251(2) Uani 1 1 d . . .
Br19 Br 1.00357(9) 0.95101(5) 0.59099(4) 0.0432(3) Uani 1 1 d . A .
Br20 Br 1.19127(7) 0.96422(5) 0.75520(5) 0.0339(2) Uani 1 1 d . A .
Br21 Br 0.81845(7) 1.06894(5) 0.69829(4) 0.0302(2) Uani 1 1 d . A .
O1A O 0.1939(4) -0.0185(3) 0.1716(3) 0.0274(14) Uani 0.799(19) 1 d PD A 1
C1A C 0.2770(10) -0.0540(6) 0.1597(8) 0.050(5) Uiso 0.799(19) 1 d PD A 1
H1A1 H 0.3370 -0.0400 0.1997 0.060 Uiso 0.799(19) 1 calc PR A 1
H1A2 H 0.2992 -0.0423 0.1242 0.060 Uiso 0.799(19) 1 calc PR A 1
C2A C 0.2402(10) -0.1312(6) 0.1403(7) 0.055(5) Uiso 0.799(19) 1 d PD A 1
H2A1 H 0.1993 -0.1418 0.1685 0.066 Uiso 0.799(19) 1 calc PR A 1
H2A2 H 0.1959 -0.1477 0.0943 0.066 Uiso 0.799(19) 1 calc PR A 1
C3A C 0.3355(15) -0.1654(10) 0.1486(11) 0.099(7) Uiso 0.799(19) 1 d PD A 1
H3A1 H 0.3701 -0.1600 0.1162 0.149 Uiso 0.799(19) 1 calc PR A 1
H3A2 H 0.3144 -0.2136 0.1423 0.149 Uiso 0.799(19) 1 calc PR A 1
H3A3 H 0.3832 -0.1445 0.1926 0.149 Uiso 0.799(19) 1 calc PR A 1
O1B O 0.1939(4) -0.0185(3) 0.1716(3) 0.0274(14) Uani 0.201(19) 1 d PD A 2
C1B C 0.244(3) -0.0716(19) 0.1425(16) 0.022(12) Uiso 0.201(19) 1 d PD A 2
H1B1 H 0.2589 -0.0619 0.1041 0.027 Uiso 0.201(19) 1 calc PR A 2
H1B2 H 0.1944 -0.1147 0.1264 0.027 Uiso 0.201(19) 1 calc PR A 2
C2B C 0.343(3) -0.081(2) 0.187(2) 0.051(18) Uiso 0.201(19) 1 d PD A 2
H2B1 H 0.3305 -0.0874 0.2272 0.061 Uiso 0.201(19) 1 calc PR A 2
H2B2 H 0.3959 -0.0402 0.1996 0.061 Uiso 0.201(19) 1 calc PR A 2
C3B C 0.386(4) -0.143(2) 0.154(3) 0.048(16) Uiso 0.201(19) 1 d PD A 2
H3B1 H 0.3401 -0.1846 0.1489 0.071 Uiso 0.201(19) 1 calc PR A 2
H3B2 H 0.4553 -0.1429 0.1808 0.071 Uiso 0.201(19) 1 calc PR A 2
H3B3 H 0.3880 -0.1407 0.1106 0.071 Uiso 0.201(19) 1 calc PR A 2
O2 O -0.0978(4) 0.0783(3) 0.1354(3) 0.0252(14) Uani 1 1 d . A .
C4 C -0.1309(8) 0.1437(5) 0.1428(5) 0.037(2) Uani 1 1 d . . .
H4A H -0.1002 0.1681 0.1174 0.044 Uiso 1 1 calc R A .
H4B H -0.1048 0.1707 0.1893 0.044 Uiso 1 1 calc R . .
C5 C -0.2472(8) 0.1374(5) 0.1198(5) 0.038(3) Uani 1 1 d . A .
H5A H -0.2658 0.1832 0.1293 0.046 Uiso 1 1 calc R . .
H5B H -0.2779 0.1122 0.1446 0.046 Uiso 1 1 calc R . .
C6 C -0.2935(7) 0.1012(5) 0.0465(5) 0.045(3) Uani 1 1 d . . .
H6A H -0.2669 0.1275 0.0216 0.068 Uiso 1 1 calc R A .
H6B H -0.3690 0.0966 0.0345 0.068 Uiso 1 1 calc R . .
H6C H -0.2741 0.0562 0.0367 0.068 Uiso 1 1 calc R . .
O3 O 0.3992(5) 0.1921(3) 0.2177(3) 0.0447(19) Uani 1 1 d . A .
C7 C 0.3786(9) 0.1400(6) 0.2480(5) 0.049(3) Uani 1 1 d . . .
H7A H 0.3241 0.1034 0.2156 0.059 Uiso 1 1 calc R A .
H7B H 0.3516 0.1597 0.2848 0.059 Uiso 1 1 calc R . .
C8 C 0.4700(12) 0.1108(8) 0.2725(8) 0.085(5) Uani 1 1 d . A .
H8A H 0.4483 0.0720 0.2870 0.102 Uiso 1 1 calc R . .
H8B H 0.5190 0.1450 0.3110 0.102 Uiso 1 1 calc R . .
C9 C 0.5235(15) 0.0878(10) 0.2226(9) 0.129(8) Uani 1 1 d . . .
H9A H 0.4747 0.0550 0.1838 0.193 Uiso 1 1 calc R A .
H9B H 0.5812 0.0664 0.2404 0.193 Uiso 1 1 calc R . .
H9C H 0.5499 0.1266 0.2106 0.193 Uiso 1 1 calc R . .
O4A O 0.1500(5) 0.2076(3) 0.0306(3) 0.0355(17) Uani 0.62(2) 1 d PD A 1
C10A C 0.0858(8) 0.2446(5) -0.0069(5) 0.049(3) Uiso 0.62(2) 1 d PD A 1
H10A H 0.0332 0.2138 -0.0461 0.058 Uiso 0.62(2) 1 calc PR A 1
H10B H 0.1276 0.2770 -0.0200 0.058 Uiso 0.62(2) 1 calc PR A 1
C11A C 0.0376(15) 0.2800(10) 0.0437(9) 0.060(6) Uiso 0.62(2) 1 d PD A 1
H11A H 0.0913 0.3099 0.0829 0.072 Uiso 0.62(2) 1 calc PR A 1
H11B H -0.0027 0.2470 0.0570 0.072 Uiso 0.62(2) 1 calc PR A 1
C12A C -0.0341(16) 0.3219(11) 0.0088(10) 0.073(8) Uiso 0.62(2) 1 d PD A 1
H12A H 0.0082 0.3592 0.0029 0.109 Uiso 0.62(2) 1 calc PR A 1
H12B H -0.0780 0.3401 0.0355 0.109 Uiso 0.62(2) 1 calc PR A 1
H12C H -0.0777 0.2927 -0.0339 0.109 Uiso 0.62(2) 1 calc PR A 1
O4B O 0.1500(5) 0.2076(3) 0.0306(3) 0.0355(17) Uani 0.38(2) 1 d PD A 2
C10B C 0.0858(8) 0.2446(5) -0.0069(5) 0.049(3) Uiso 0.38(2) 1 d PD A 2
H10C H 0.0573 0.2133 -0.0517 0.058 Uiso 0.38(2) 1 calc PR A 2
H10D H 0.1343 0.2814 -0.0098 0.058 Uiso 0.38(2) 1 calc PR A 2
C11B C -0.0040(14) 0.2769(12) 0.0083(12) 0.038(8) Uiso 0.38(2) 1 d PD A 2
H11C H -0.0564 0.2427 0.0116 0.045 Uiso 0.38(2) 1 calc PR A 2
H11D H -0.0372 0.2959 -0.0270 0.045 Uiso 0.38(2) 1 calc PR A 2
C12B C 0.039(2) 0.3341(13) 0.0744(11) 0.049(9) Uiso 0.38(2) 1 d PD A 2
H12D H 0.0834 0.3167 0.1069 0.073 Uiso 0.38(2) 1 calc PR A 2
H12E H -0.0186 0.3494 0.0896 0.073 Uiso 0.38(2) 1 calc PR A 2
H12F H 0.0795 0.3720 0.0682 0.073 Uiso 0.38(2) 1 calc PR A 2
O5 O 0.3544(5) 0.1875(3) 0.0153(3) 0.0301(15) Uani 1 1 d . A .
C13 C 0.4204(7) 0.1414(5) -0.0043(4) 0.033(2) Uani 1 1 d . . .
H13A H 0.4455 0.1199 0.0305 0.040 Uiso 1 1 calc R A .
H13B H 0.4814 0.1669 -0.0094 0.040 Uiso 1 1 calc R . .
C14 C 0.3659(7) 0.0871(5) -0.0677(4) 0.034(2) Uani 1 1 d . A .
H14A H 0.3402 0.1086 -0.1024 0.041 Uiso 1 1 calc R . .
H14B H 0.3053 0.0613 -0.0624 0.041 Uiso 1 1 calc R . .
C15 C 0.4369(8) 0.0380(5) -0.0890(5) 0.042(3) Uani 1 1 d . . .
H15A H 0.4980 0.0635 -0.0930 0.063 Uiso 1 1 calc R A .
H15B H 0.3994 0.0052 -0.1312 0.063 Uiso 1 1 calc R . .
H15C H 0.4587 0.0142 -0.0562 0.063 Uiso 1 1 calc R . .
O6 O 0.6939(5) 0.4319(3) 0.1922(3) 0.0419(18) Uani 1 1 d . A .
C16 C 0.7825(11) 0.4047(7) 0.2229(7) 0.077(4) Uiso 1 1 d . . .
H16A H 0.7572 0.3631 0.2322 0.093 Uiso 1 1 calc R A .
H16B H 0.8222 0.4380 0.2651 0.093 Uiso 1 1 calc R . .
C17 C 0.8516(15) 0.3886(10) 0.1821(10) 0.125(7) Uiso 1 1 d . A .
H17A H 0.8081 0.3628 0.1374 0.149 Uiso 1 1 calc R . .
H17B H 0.8848 0.4318 0.1793 0.149 Uiso 1 1 calc R . .
C18 C 0.9301(16) 0.3522(11) 0.2012(11) 0.150 Uiso 1 1 d . . .
H18A H 0.9596 0.3678 0.2488 0.225 Uiso 1 1 calc R A .
H18B H 0.9844 0.3594 0.1808 0.225 Uiso 1 1 calc R . .
H18C H 0.9011 0.3039 0.1872 0.225 Uiso 1 1 calc R . .
O7 O 0.3875(5) 0.5042(3) 0.2010(3) 0.0330(16) Uani 1 1 d . A .
C19 C 0.2749(9) 0.4938(6) 0.1756(7) 0.059(3) Uani 1 1 d . . .
H19A H 0.2470 0.4452 0.1650 0.071 Uiso 1 1 calc R A .
H19B H 0.2558 0.5065 0.1345 0.071 Uiso 1 1 calc R . .
C20 C 0.2268(9) 0.5333(6) 0.2217(6) 0.056(3) Uani 1 1 d . A .
H20A H 0.2465 0.5821 0.2278 0.068 Uiso 1 1 calc R . .
H20B H 0.2518 0.5249 0.2647 0.068 Uiso 1 1 calc R . .
C21 C 0.1110(11) 0.5134(7) 0.1958(8) 0.095(5) Uani 1 1 d . . .
H21A H 0.0855 0.5280 0.1568 0.143 Uiso 1 1 calc R A .
H21B H 0.0799 0.5350 0.2294 0.143 Uiso 1 1 calc R . .
H21C H 0.0922 0.4642 0.1845 0.143 Uiso 1 1 calc R . .
O8 O 0.7021(5) 0.5875(3) 0.0527(3) 0.0280(15) Uani 1 1 d . A .
C22 C 0.7313(7) 0.5244(5) 0.0253(4) 0.028(2) Uani 1 1 d . . .
H22A H 0.6778 0.5002 -0.0165 0.034 Uiso 1 1 calc R A .
H22B H 0.7322 0.4964 0.0553 0.034 Uiso 1 1 calc R . .
C23 C 0.8348(8) 0.5307(6) 0.0129(6) 0.049(3) Uani 1 1 d . A .
H23A H 0.8891 0.5550 0.0543 0.058 Uiso 1 1 calc R . .
H23B H 0.8342 0.5574 -0.0182 0.058 Uiso 1 1 calc R . .
C24 C 0.8600(10) 0.4618(6) -0.0148(8) 0.082(5) Uani 1 1 d . . .
H24A H 0.8673 0.4370 0.0177 0.124 Uiso 1 1 calc R A .
H24B H 0.9249 0.4672 -0.0258 0.124 Uiso 1 1 calc R . .
H24C H 0.8041 0.4366 -0.0543 0.124 Uiso 1 1 calc R . .
O9 O 0.5086(4) 0.6321(3) 0.0469(3) 0.0258(14) Uani 1 1 d . A .
C25 C 0.4623(7) 0.6873(4) 0.0288(4) 0.028(2) Uani 1 1 d . . .
H25A H 0.4938 0.7007 -0.0026 0.034 Uiso 1 1 calc R A .
H25B H 0.4786 0.7267 0.0682 0.034 Uiso 1 1 calc R . .
C26 C 0.3477(7) 0.6703(5) -0.0011(5) 0.036(2) Uani 1 1 d . A .
H26A H 0.3153 0.6578 0.0303 0.043 Uiso 1 1 calc R . .
H26B H 0.3305 0.6308 -0.0406 0.043 Uiso 1 1 calc R . .
C27 C 0.3042(8) 0.7295(5) -0.0198(6) 0.047(3) Uani 1 1 d . . .
H27A H 0.3240 0.7692 0.0188 0.070 Uiso 1 1 calc R A .
H27B H 0.2286 0.7181 -0.0365 0.070 Uiso 1 1 calc R . .
H27C H 0.3318 0.7395 -0.0536 0.070 Uiso 1 1 calc R . .
O10A O 0.5549(5) 0.7057(3) 0.3449(3) 0.0385(17) Uani 0.61(2) 1 d PD A 1
C28A C 0.5120(13) 0.7676(7) 0.3543(10) 0.056(7) Uiso 0.61(2) 1 d PD A 1
H28A H 0.5121 0.7870 0.3180 0.067 Uiso 0.61(2) 1 calc PR A 1
H28B H 0.5539 0.8012 0.3958 0.067 Uiso 0.61(2) 1 calc PR A 1
C29A C 0.4000(15) 0.7498(12) 0.3561(16) 0.091(10) Uiso 0.61(2) 1 d PD A 1
H29A H 0.3994 0.7301 0.3922 0.110 Uiso 0.61(2) 1 calc PR A 1
H29B H 0.3574 0.7169 0.3144 0.110 Uiso 0.61(2) 1 calc PR A 1
C30A C 0.358(2) 0.8174(12) 0.3671(15) 0.103(10) Uiso 0.61(2) 1 d PD A 1
H30A H 0.3979 0.8482 0.4099 0.154 Uiso 0.61(2) 1 calc PR A 1
H30B H 0.2850 0.8088 0.3653 0.154 Uiso 0.61(2) 1 calc PR A 1
H30C H 0.3644 0.8379 0.3329 0.154 Uiso 0.61(2) 1 calc PR A 1
O10B O 0.5549(5) 0.7057(3) 0.3449(3) 0.0385(17) Uani 0.39(2) 1 d PD A 2
C28B C 0.4578(17) 0.7090(14) 0.3592(17) 0.066(11) Uiso 0.39(2) 1 d PD A 2
H28C H 0.4641 0.7011 0.4021 0.080 Uiso 0.39(2) 1 calc PR A 2
H28D H 0.4035 0.6731 0.3256 0.080 Uiso 0.39(2) 1 calc PR A 2
C29B C 0.426(3) 0.7780(15) 0.361(2) 0.077(14) Uiso 0.39(2) 1 d PD A 2
H29C H 0.4279 0.7885 0.3198 0.093 Uiso 0.39(2) 1 calc PR A 2
H29D H 0.4754 0.8135 0.3979 0.093 Uiso 0.39(2) 1 calc PR A 2
C30B C 0.316(3) 0.776(2) 0.367(3) 0.13(2) Uiso 0.39(2) 1 d PD A 2
H30D H 0.2740 0.7313 0.3420 0.199 Uiso 0.39(2) 1 calc PR A 2
H30E H 0.2837 0.8108 0.3512 0.199 Uiso 0.39(2) 1 calc PR A 2
H30F H 0.3191 0.7838 0.4136 0.199 Uiso 0.39(2) 1 calc PR A 2
O11A O 0.6620(9) 0.5791(5) 0.4157(5) 0.050(3) Uiso 0.704(9) 1 d PD A 1
C31A C 0.6208(15) 0.5652(14) 0.4651(10) 0.106(4) Uiso 0.704(9) 1 d PD A 1
H31A H 0.6652 0.5956 0.5077 0.127 Uiso 0.704(9) 1 calc PR A 1
H31B H 0.6292 0.5185 0.4654 0.127 Uiso 0.704(9) 1 calc PR A 1
C32A C 0.5088(14) 0.5715(13) 0.4623(10) 0.106(4) Uiso 0.704(9) 1 d PD A 1
H32A H 0.5016 0.6197 0.4704 0.127 Uiso 0.704(9) 1 calc PR A 1
H32B H 0.4921 0.5559 0.4975 0.127 Uiso 0.704(9) 1 calc PR A 1
C33A C 0.4308(16) 0.5305(12) 0.3964(10) 0.106(4) Uiso 0.704(9) 1 d PD A 1
H33A H 0.4471 0.5454 0.3612 0.159 Uiso 0.704(9) 1 calc PR A 1
H33B H 0.3608 0.5376 0.3971 0.159 Uiso 0.704(9) 1 calc PR A 1
H33C H 0.4348 0.4824 0.3891 0.159 Uiso 0.704(9) 1 calc PR A 1
O11B O 0.6067(17) 0.5924(10) 0.4111(10) 0.026(5) Uiso 0.296(9) 1 d PD A 2
C31B C 0.562(3) 0.575(3) 0.459(2) 0.106(4) Uiso 0.296(9) 1 d PD A 2
H31C H 0.5961 0.6062 0.5029 0.127 Uiso 0.296(9) 1 calc PR A 2
H31D H 0.5693 0.5281 0.4596 0.127 Uiso 0.296(9) 1 calc PR A 2
C32B C 0.448(3) 0.581(3) 0.435(2) 0.106(4) Uiso 0.296(9) 1 d PD A 2
H32C H 0.4113 0.5388 0.4005 0.127 Uiso 0.296(9) 1 calc PR A 2
H32D H 0.4440 0.6181 0.4139 0.127 Uiso 0.296(9) 1 calc PR A 2
C33B C 0.391(4) 0.596(3) 0.487(2) 0.106(4) Uiso 0.296(9) 1 d PD A 2
H33D H 0.3871 0.5570 0.5046 0.159 Uiso 0.296(9) 1 calc PR A 2
H33E H 0.3207 0.6024 0.4672 0.159 Uiso 0.296(9) 1 calc PR A 2
H33F H 0.4282 0.6363 0.5224 0.159 Uiso 0.296(9) 1 calc PR A 2
O11C O 0.775(2) 0.5584(14) 0.4147(13) 0.062(9) Uiso 0.296(9) 1 d PD A 3
C31C C 0.803(3) 0.510(2) 0.451(3) 0.106(4) Uiso 0.296(9) 1 d PD A 3
H31E H 0.7457 0.4706 0.4307 0.127 Uiso 0.296(9) 1 calc PR A 3
H31F H 0.7994 0.5307 0.4953 0.127 Uiso 0.296(9) 1 calc PR A 3
C32C C 0.902(2) 0.480(2) 0.4591(15) 0.106(4) Uiso 0.296(9) 1 d PD A 3
H32E H 0.8859 0.4317 0.4349 0.127 Uiso 0.296(9) 1 calc PR A 3
H32F H 0.9339 0.4852 0.5059 0.127 Uiso 0.296(9) 1 calc PR A 3
C33C C 0.978(3) 0.517(3) 0.433(3) 0.106(4) Uiso 0.296(9) 1 d PD A 3
H33G H 0.9513 0.5060 0.3855 0.159 Uiso 0.296(9) 1 calc PR A 3
H33H H 1.0455 0.5034 0.4453 0.159 Uiso 0.296(9) 1 calc PR A 3
H33I H 0.9854 0.5663 0.4524 0.159 Uiso 0.296(9) 1 calc PR A 3
O20 O 0.8700 0.4793 0.4343 0.023(2) Uiso 0.352(4) 1 d PD . 4
C58 C 0.9507 0.4721 0.4836 0.023(2) Uiso 0.352(4) 1 d P . 4
C59 C 1.0490 0.5280 0.5160 0.023(2) Uiso 0.352(4) 1 d P . 4
C60 C 1.1300 0.5210 0.5660 0.023(2) Uiso 0.352(4) 1 d P . 4
O12A O 0.8654(5) 0.6365(4) 0.3544(3) 0.047(2) Uani 0.603(17) 1 d PD A 1
C34A C 0.9732(12) 0.6675(13) 0.3740(17) 0.138(7) Uiso 0.603(17) 1 d PD A 1
H34A H 0.9919 0.6999 0.4182 0.166 Uiso 0.603(17) 1 calc PR A 1
H34B H 0.9844 0.6926 0.3433 0.166 Uiso 0.603(17) 1 calc PR A 1
C35A C 1.042(2) 0.6128(16) 0.374(2) 0.138(7) Uiso 0.603(17) 1 d PD A 1
H35A H 1.0136 0.5736 0.3344 0.166 Uiso 0.603(17) 1 calc PR A 1
H35B H 1.0498 0.5971 0.4132 0.166 Uiso 0.603(17) 1 calc PR A 1
C36A C 1.1476(19) 0.6512(17) 0.3746(17) 0.138(7) Uiso 0.603(17) 1 d PD A 1
H36A H 1.1392 0.6619 0.3333 0.208 Uiso 0.603(17) 1 calc PR A 1
H36B H 1.2006 0.6224 0.3802 0.208 Uiso 0.603(17) 1 calc PR A 1
H36C H 1.1689 0.6931 0.4109 0.208 Uiso 0.603(17) 1 calc PR A 1
O12B O 0.8654(5) 0.6365(4) 0.3544(3) 0.047(2) Uani 0.397(17) 1 d PD A 2
C34B C 0.947(2) 0.5963(19) 0.369(3) 0.138(7) Uiso 0.397(17) 1 d PD A 2
H34C H 0.9264 0.5502 0.3377 0.166 Uiso 0.397(17) 1 calc PR A 2
H34D H 0.9593 0.5929 0.4137 0.166 Uiso 0.397(17) 1 calc PR A 2
C35B C 1.044(3) 0.634(3) 0.361(3) 0.138(7) Uiso 0.397(17) 1 d PD A 2
H35C H 1.0574 0.6817 0.3873 0.166 Uiso 0.397(17) 1 calc PR A 2
H35D H 1.0341 0.6313 0.3150 0.166 Uiso 0.397(17) 1 calc PR A 2
C36B C 1.138(3) 0.600(3) 0.386(3) 0.138(7) Uiso 0.397(17) 1 d PD A 2
H36D H 1.1628 0.6155 0.4338 0.208 Uiso 0.397(17) 1 calc PR A 2
H36E H 1.1933 0.6115 0.3682 0.208 Uiso 0.397(17) 1 calc PR A 2
H36F H 1.1162 0.5505 0.3715 0.208 Uiso 0.397(17) 1 calc PR A 2
O13 O 0.8249(6) 0.7653(3) 0.6615(3) 0.0402(18) Uani 1 1 d . A .
C37 C 0.7841(10) 0.6934(5) 0.6477(5) 0.054(4) Uani 1 1 d . . .
H37A H 0.7551 0.6729 0.5998 0.065 Uiso 1 1 calc R A .
H37B H 0.7273 0.6892 0.6674 0.065 Uiso 1 1 calc R . .
C38 C 0.8652(12) 0.6554(6) 0.6738(6) 0.068(4) Uani 1 1 d . A .
H38A H 0.8902 0.6733 0.7220 0.082 Uiso 1 1 calc R . .
H38B H 0.9246 0.6624 0.6569 0.082 Uiso 1 1 calc R . .
C39 C 0.8235(16) 0.5785(7) 0.6541(8) 0.124(8) Uani 1 1 d . . .
H39A H 0.7553 0.5717 0.6608 0.185 Uiso 1 1 calc R A .
H39B H 0.8712 0.5574 0.6812 0.185 Uiso 1 1 calc R . .
H39C H 0.8176 0.5581 0.6080 0.185 Uiso 1 1 calc R . .
O14 O 0.7490(5) 0.9140(3) 0.5921(3) 0.0410(18) Uani 1 1 d D A 1
C40 C 0.6855(12) 0.9276(10) 0.5352(7) 0.124(4) Uiso 1 1 d D A 1
H40A H 0.6657 0.8860 0.4977 0.148 Uiso 1 1 calc R A 1
H40B H 0.7252 0.9626 0.5239 0.148 Uiso 1 1 calc R A 1
C41 C 0.5921(12) 0.9508(9) 0.5477(9) 0.124(4) Uiso 1 1 d D A 1
H41A H 0.5514 0.9621 0.5089 0.148 Uiso 1 1 calc R A 1
H41B H 0.6124 0.9924 0.5851 0.148 Uiso 1 1 calc R A 1
C42 C 0.5261(13) 0.8991(9) 0.5621(9) 0.124(4) Uiso 1 1 d D A 1
H42A H 0.5610 0.8602 0.5641 0.185 Uiso 1 1 calc R A 1
H42B H 0.4597 0.8845 0.5276 0.185 Uiso 1 1 calc R A 1
H42C H 0.5141 0.9186 0.6042 0.185 Uiso 1 1 calc R A 1
O15 O 1.0460(5) 0.8238(3) 0.6498(3) 0.0422(18) Uani 1 1 d D A 1
C43 C 1.1293(11) 0.8033(9) 0.6242(8) 0.108(6) Uiso 1 1 d D A 1
H43A H 1.1601 0.8417 0.6126 0.129 Uiso 1 1 calc R A 1
H43B H 1.0991 0.7659 0.5832 0.129 Uiso 1 1 calc R A 1
C44 C 1.2139(13) 0.7809(10) 0.6671(10) 0.150 Uiso 1 1 d D A 1
H44A H 1.2526 0.8204 0.7046 0.180 Uiso 1 1 calc R A 1
H44B H 1.2623 0.7650 0.6423 0.180 Uiso 1 1 calc R A 1
C45 C 1.1794(16) 0.7256(10) 0.6932(10) 0.150 Uiso 1 1 d D A 1
H45A H 1.1261 0.7388 0.7140 0.225 Uiso 1 1 calc R A 1
H45B H 1.2386 0.7182 0.7253 0.225 Uiso 1 1 calc R A 1
H45C H 1.1509 0.6839 0.6571 0.225 Uiso 1 1 calc R A 1
O16 O 1.0030(6) 1.1138(3) 0.6307(3) 0.0416(18) Uani 1 1 d . A 1
C46 C 0.9178(9) 1.0947(6) 0.5699(5) 0.056(3) Uani 1 1 d . A 1
H46A H 0.9434 1.0721 0.5334 0.067 Uiso 1 1 calc R A 1
H46B H 0.8632 1.0618 0.5729 0.067 Uiso 1 1 calc R A 1
C47 C 0.8726(11) 1.1521(8) 0.5554(7) 0.080(5) Uani 1 1 d . A 1
H47A H 0.9237 1.1816 0.5454 0.095 Uiso 1 1 calc R A 1
H47B H 0.8564 1.1788 0.5944 0.095 Uiso 1 1 calc R A 1
C48 C 0.7741(13) 1.1294(11) 0.4976(8) 0.143(9) Uani 1 1 d . A 1
H48A H 0.7887 1.1000 0.4598 0.214 Uiso 1 1 calc R A 1
H48B H 0.7498 1.1691 0.4867 0.214 Uiso 1 1 calc R A 1
H48C H 0.7206 1.1046 0.5092 0.214 Uiso 1 1 calc R A 1
O17 O 1.0684(5) 1.1770(3) 0.7706(3) 0.0356(17) Uani 1 1 d . A 1
C49 C 1.0057(7) 1.2289(5) 0.7624(5) 0.037(3) Uani 1 1 d . A 1
H49A H 0.9447 1.2093 0.7235 0.044 Uiso 1 1 calc R A 1
H49B H 1.0467 1.2657 0.7540 0.044 Uiso 1 1 calc R A 1
C50 C 0.9699(11) 1.2578(7) 0.8189(6) 0.068(4) Uani 1 1 d . A 1
H50A H 1.0311 1.2811 0.8567 0.081 Uiso 1 1 calc R A 1
H50B H 0.9353 1.2203 0.8300 0.081 Uiso 1 1 calc R A 1
C51 C 0.8959(12) 1.3074(8) 0.8096(8) 0.093(5) Uani 1 1 d . A 1
H51A H 0.9353 1.3534 0.8246 0.139 Uiso 1 1 calc R A 1
H51B H 0.8475 1.3043 0.8350 0.139 Uiso 1 1 calc R A 1
H51C H 0.8573 1.2964 0.7632 0.139 Uiso 1 1 calc R A 1
O18 O 1.2040(6) 1.1056(4) 0.7105(4) 0.055(2) Uani 1 1 d . A 1
C52 C 1.2743(10) 1.0743(7) 0.6743(8) 0.078(5) Uani 1 1 d . A 1
H52A H 1.2511 1.0248 0.6571 0.094 Uiso 1 1 calc R A 1
H52B H 1.2718 1.0923 0.6368 0.094 Uiso 1 1 calc R A 1
C53 C 1.3778(12) 1.0890(7) 0.7168(9) 0.099(6) Uani 1 1 d . A 1
H53A H 1.3804 1.0740 0.7560 0.119 Uiso 1 1 calc R A 1
H53B H 1.4042 1.1381 0.7310 0.119 Uiso 1 1 calc R A 1
C54 C 1.4449(13) 1.0491(9) 0.6765(9) 0.114(7) Uani 1 1 d . A 1
H54A H 1.4190 1.0005 0.6638 0.171 Uiso 1 1 calc R A 1
H54B H 1.5173 1.0587 0.7035 0.171 Uiso 1 1 calc R A 1
H54C H 1.4400 1.0634 0.6372 0.171 Uiso 1 1 calc R A 1
O19 O 0.5393(7) 0.2742(4) 0.3259(4) 0.046(3) Uani 0.780(10) 1 d PD B 1
C55 C 0.5140(11) 0.2886(10) 0.3866(6) 0.082(4) Uiso 0.780(10) 1 d PD B 1
H55A H 0.4498 0.2582 0.3813 0.099 Uiso 0.780(10) 1 calc PR B 1
H55B H 0.5021 0.3358 0.3993 0.099 Uiso 0.780(10) 1 calc PR B 1
C56 C 0.6032(11) 0.2780(8) 0.4398(8) 0.082(4) Uiso 0.780(10) 1 d PD B 1
H56A H 0.6215 0.2331 0.4237 0.099 Uiso 0.780(10) 1 calc PR B 1
H56B H 0.5801 0.2786 0.4787 0.099 Uiso 0.780(10) 1 calc PR B 1
C57 C 0.6999(12) 0.3326(8) 0.4599(9) 0.082(4) Uiso 0.780(10) 1 d PD B 1
H57A H 0.7214 0.3336 0.4212 0.124 Uiso 0.780(10) 1 calc PR B 1
H57B H 0.7561 0.3221 0.4918 0.124 Uiso 0.780(10) 1 calc PR B 1
H57C H 0.6838 0.3768 0.4793 0.124 Uiso 0.780(10) 1 calc PR B 1
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'
Br Br -0.2901 2.4595 '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'
O O 0.0106 0.0060 '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 O1A 135.49(19) . .
O2 Ce1 Br1 73.23(13) . .
O1A Ce1 Br1 75.84(13) . .
O2 Ce1 Br2 74.06(13) . .
O1A Ce1 Br2 149.44(14) . .
Br1 Ce1 Br2 114.86(3) . .
O2 Ce1 Br2 118.77(14) . 2
O1A Ce1 Br2 81.51(13) . 2
Br1 Ce1 Br2 74.24(3) . 2
Br2 Ce1 Br2 74.84(3) . 2
O2 Ce1 Br3 144.07(13) . .
O1A Ce1 Br3 75.93(13) . .
Br1 Ce1 Br3 141.52(3) . .
Br2 Ce1 Br3 79.80(3) . .
Br2 Ce1 Br3 76.19(3) 2 .
O2 Ce1 Br4 78.90(14) . .
O1A Ce1 Br4 107.80(13) . .
Br1 Ce1 Br4 140.72(3) . .
Br2 Ce1 Br4 82.35(3) . .
Br2 Ce1 Br4 144.71(3) 2 .
Br3 Ce1 Br4 73.50(3) . .
O2 Ce1 Br18 71.89(13) . 2_666
O1A Ce1 Br18 69.27(13) . 2_666
Br1 Ce1 Br18 73.88(2) . 2_666
Br2 Ce1 Br18 140.18(3) . 2_666
Br2 Ce1 Br18 140.94(3) 2 2_666
Br3 Ce1 Br18 118.66(3) . 2_666
Br4 Ce1 Br18 71.45(2) . 2_666
O3 Ce2 O5 123.2(2) . .
O3 Ce2 O4A 145.5(2) . .
O5 Ce2 O4A 72.4(2) . .
O3 Ce2 Br6 76.31(17) . .
O5 Ce2 Br6 139.95(14) . .
O4A Ce2 Br6 112.73(16) . .
O3 Ce2 Br3 78.89(15) . .
O5 Ce2 Br3 74.40(14) . .
O4A Ce2 Br3 76.59(14) . .
Br6 Ce2 Br3 145.39(3) . .
O3 Ce2 Br5 71.63(15) . .
O5 Ce2 Br5 77.42(14) . .
O4A Ce2 Br5 141.91(14) . .
Br6 Ce2 Br5 77.22(3) . .
Br3 Ce2 Br5 116.93(3) . .
O3 Ce2 Br7 136.34(15) . .
O5 Ce2 Br7 72.28(14) . .
O4A Ce2 Br7 75.60(13) . .
Br6 Ce2 Br7 71.06(3) . .
Br3 Ce2 Br7 141.59(3) . .
Br5 Ce2 Br7 73.45(3) . .
O3 Ce2 Br4 76.16(17) . .
O5 Ce2 Br4 137.53(13) . .
O4A Ce2 Br4 73.82(15) . .
Br6 Ce2 Br4 77.52(3) . .
Br3 Ce2 Br4 73.37(3) . .
Br5 Ce2 Br4 142.79(3) . .
Br7 Ce2 Br4 122.30(3) . .
O7 Ce3 O6 133.1(2) . .
O7 Ce3 Br8B 96.6(2) . .
O6 Ce3 Br8B 92.2(2) . .
O7 Ce3 Br8A 109.64(16) . .
O6 Ce3 Br8A 77.21(18) . .
Br8B Ce3 Br8A 15.46(15) . .
O7 Ce3 Br5 149.11(14) . .
O6 Ce3 Br5 75.87(15) . .
Br8B Ce3 Br5 91.74(14) . .
Br8A Ce3 Br5 84.34(5) . .
O7 Ce3 Br6 77.61(14) . .
O6 Ce3 Br6 147.05(16) . .
Br8B Ce3 Br6 69.30(17) . .
Br8A Ce3 Br6 80.97(7) . .
Br5 Ce3 Br6 77.68(3) . .
O7 Ce3 Br9 76.93(14) . .
O6 Ce3 Br9 70.70(16) . .
Br8B Ce3 Br9 146.09(13) . .
Br8A Ce3 Br9 138.96(6) . .
Br5 Ce3 Br9 111.01(3) . .
Br6 Ce3 Br9 138.34(3) . .
O7 Ce3 Br7 80.41(14) . .
O6 Ce3 Br7 119.17(16) . .
Br8B Ce3 Br7 139.83(16) . .
Br8A Ce3 Br7 147.54(5) . .
Br5 Ce3 Br7 74.21(3) . .
Br6 Ce3 Br7 70.97(3) . .
Br9 Ce3 Br7 72.69(2) . .
O7 Ce3 Br10 67.49(14) . .
O6 Ce3 Br10 70.81(15) . .
Br8B Ce3 Br10 74.67(12) . .
Br8A Ce3 Br10 73.64(4) . .
Br5 Ce3 Br10 143.23(3) . .
Br6 Ce3 Br10 125.62(3) . .
Br9 Ce3 Br10 72.12(2) . .
Br7 Ce3 Br10 136.55(3) . .
O9 Ce4 O8 69.6(2) . .
O9 Ce4 Br22 74.0(5) . .
O8 Ce4 Br22 142.7(5) . .
O9 Ce4 Br13 75.60(13) . .
O8 Ce4 Br13 74.36(13) . .
Br22 Ce4 Br13 89.3(6) . .
O9 Ce4 Br11 141.08(14) . .
O8 Ce4 Br11 72.40(15) . .
Br22 Ce4 Br11 144.7(5) . .
Br13 Ce4 Br11 101.98(3) . .
O9 Ce4 Br12 73.04(14) . .
O8 Ce4 Br12 141.17(14) . .
Br22 Ce4 Br12 18.1(6) . .
Br13 Ce4 Br12 106.22(3) . .
Br11 Ce4 Br12 141.02(3) . .
O9 Ce4 Br9 75.55(13) . .
O8 Ce4 Br9 75.10(13) . .
Br22 Ce4 Br9 103.5(6) . .
Br13 Ce4 Br9 143.60(3) . .
Br11 Ce4 Br9 87.09(3) . .
Br12 Ce4 Br9 85.92(3) . .
O9 Ce4 Br14 134.37(14) . .
O8 Ce4 Br14 133.02(14) . .
Br22 Ce4 Br14 70.9(5) . .
Br13 Ce4 Br14 75.66(3) . .
Br11 Ce4 Br14 79.54(3) . .
Br12 Ce4 Br14 81.98(3) . .
Br9 Ce4 Br14 140.68(3) . .
O9 Ce4 Br10 131.54(13) . .
O8 Ce4 Br10 130.25(14) . .
Br22 Ce4 Br10 81.0(5) . .
Br13 Ce4 Br10 145.47(3) . .
Br11 Ce4 Br10 70.74(3) . .
Br12 Ce4 Br10 70.75(3) . .
Br9 Ce4 Br10 70.84(2) . .
Br14 Ce4 Br10 69.85(3) . .
O10A Ce5 O11A 95.1(3) . .
O10A Ce5 O12A 135.3(2) . .
O11A Ce5 O12A 94.7(3) . .
O10A Ce5 O11B 77.4(5) . .
O11A Ce5 O11B 18.7(5) . .
O12A Ce5 O11B 111.5(5) . .
O10A Ce5 O11C 126.4(6) . .
O11A Ce5 O11C 34.9(6) . .
O12A Ce5 O11C 61.9(6) . .
O11B Ce5 O11C 53.5(7) . .
O10A Ce5 Br17 96.97(16) . .
O11A Ce5 Br17 149.3(3) . .
O12A Ce5 Br17 96.30(18) . .
O11B Ce5 Br17 145.8(5) . .
O11C Ce5 Br17 135.4(5) . .
O10A Ce5 Br16 75.57(14) . .
O11A Ce5 Br16 82.4(3) . .
O12A Ce5 Br16 149.01(15) . .
O11B Ce5 Br16 72.5(5) . .
O11C Ce5 Br16 104.7(6) . .
Br17 Ce5 Br16 73.46(3) . .
O10A Ce5 Br15 149.17(14) . .
O11A Ce5 Br15 81.4(3) . .
O12A Ce5 Br15 75.46(15) . .
O11B Ce5 Br15 93.8(5) . .
O11C Ce5 Br15 63.5(6) . .
Br17 Ce5 Br15 73.79(3) . .
Br16 Ce5 Br15 73.60(3) . .
O10A Ce5 Br14 72.07(15) . .
O11A Ce5 Br14 140.0(3) . .
O12A Ce5 Br14 72.56(17) . .
O11B Ce5 Br14 135.4(5) . .
O11C Ce5 Br14 127.8(6) . .
Br17 Ce5 Br14 70.78(3) . .
Br16 Ce5 Br14 127.48(4) . .
Br15 Ce5 Br14 128.41(4) . .
O10A Ce5 Br10 70.83(15) . .
O11A Ce5 Br10 69.0(3) . .
O12A Ce5 Br10 72.47(16) . .
O11B Ce5 Br10 68.7(4) . .
O11C Ce5 Br10 72.1(6) . .
Br17 Ce5 Br10 141.77(3) . .
Br16 Ce5 Br10 132.87(3) . .
Br15 Ce5 Br10 133.62(4) . .
Br14 Ce5 Br10 70.99(3) . .
O13 Ce6 O15 81.5(2) . .
O13 Ce6 O14 103.4(2) . .
O15 Ce6 O14 136.0(2) . .
O13 Ce6 Br19 141.21(14) . .
O15 Ce6 Br19 72.48(16) . .
O14 Ce6 Br19 78.09(15) . .
O13 Ce6 Br15 81.56(15) . .
O15 Ce6 Br15 76.98(15) . .
O14 Ce6 Br15 146.89(14) . .
Br19 Ce6 Br15 118.45(4) . .
O13 Ce6 Br17 145.93(14) . .
O15 Ce6 Br17 115.03(15) . .
O14 Ce6 Br17 85.35(16) . .
Br19 Ce6 Br17 72.58(3) . .
Br15 Ce6 Br17 74.25(3) . .
O13 Ce6 Br16 77.50(16) . .
O15 Ce6 Br16 146.35(16) . .
O14 Ce6 Br16 75.06(14) . .
Br19 Ce6 Br16 137.60(4) . .
Br15 Ce6 Br16 74.18(4) . .
Br17 Ce6 Br16 73.09(3) . .
O13 Ce6 Br18 68.43(14) . .
O15 Ce6 Br18 72.46(15) . .
O14 Ce6 Br18 69.28(15) . .
Br19 Ce6 Br18 76.46(3) . .
Br15 Ce6 Br18 139.59(3) . .
Br17 Ce6 Br18 143.32(3) . .
Br16 Ce6 Br18 121.89(3) . .
O17 Ce7 O18 70.9(2) . .
O17 Ce7 O16 70.4(2) . .
O18 Ce7 O16 70.1(3) . .
O17 Ce7 Br19 141.69(15) . .
O18 Ce7 Br19 90.13(19) . .
O16 Ce7 Br19 71.90(15) . .
O17 Ce7 Br21 82.55(16) . .
O18 Ce7 Br21 142.02(19) . .
O16 Ce7 Br21 75.72(16) . .
Br19 Ce7 Br21 94.78(3) . .
O17 Ce7 Br20 124.51(15) . .
O18 Ce7 Br20 74.78(19) . .
O16 Ce7 Br20 133.45(17) . .
Br19 Ce7 Br20 78.67(3) . .
Br21 Ce7 Br20 143.07(3) . .
O17 Ce7 Br1 73.34(15) . 2_666
O18 Ce7 Br1 108.0(2) . 2_666
O16 Ce7 Br1 142.05(16) . 2_666
Br19 Ce7 Br1 144.97(3) . 2_666
Br21 Ce7 Br1 88.94(3) . 2_666
Br20 Ce7 Br1 77.66(3) . 2_666
O17 Ce7 Br18 137.08(16) . .
O18 Ce7 Br18 146.35(18) . .
O16 Ce7 Br18 129.76(15) . .
Br19 Ce7 Br18 75.09(3) . .
Br21 Ce7 Br18 70.44(3) . .
Br20 Ce7 Br18 72.77(3) . .
Br1 Ce7 Br18 73.45(2) 2_666 .
Ce1 Br1 Ce7 111.04(3) . 2_666
Ce1 Br2 Ce1 105.16(3) . 2
Ce2 Br3 Ce1 107.26(3) . .
Ce1 Br4 Ce2 105.54(3) . .
Ce3 Br5 Ce2 91.80(3) . .
Ce2 Br6 Ce3 92.43(3) . .
Ce3 Br7 Ce2 90.79(3) . .
Br8B Br8A Ce3 79.9(5) . .
Br8A Br8B Ce3 84.6(6) . .
Ce4 Br9 Ce3 112.12(3) . .
Ce5 Br10 Ce3 148.26(3) . .
Ce5 Br10 Ce4 106.80(3) . .
Ce3 Br10 Ce4 104.92(3) . .
Br22 Br12 Ce4 74.4(15) . .
Br12 Br22 Ce4 87.5(17) . .
Ce4 Br14 Ce5 112.36(3) . .
Ce6 Br15 Ce5 92.40(4) . .
Ce5 Br16 Ce6 92.11(3) . .
Ce5 Br17 Ce6 92.39(3) . .
Ce6 Br18 Ce1 157.02(3) . 2_666
Ce6 Br18 Ce7 100.02(3) . .
Ce1 Br18 Ce7 101.51(3) 2_666 .
Ce7 Br19 Ce6 107.97(3) . .
C1A O1A Ce1 140.3(8) . .
O1A C1A C2A 110.0(10) . .
O1A C1A H1A1 109.7 . .
C2A C1A H1A1 109.7 . .
O1A C1A H1A2 109.7 . .
C2A C1A H1A2 109.7 . .
H1A1 C1A H1A2 108.2 . .
C3A C2A C1A 108.2(12) . .
C3A C2A H2A1 110.1 . .
C1A C2A H2A1 110.1 . .
C3A C2A H2A2 110.1 . .
C1A C2A H2A2 110.1 . .
H2A1 C2A H2A2 108.4 . .
C2A C3A H3A1 109.5 . .
C2A C3A H3A2 109.5 . .
H3A1 C3A H3A2 109.5 . .
C2A C3A H3A3 109.5 . .
H3A1 C3A H3A3 109.5 . .
H3A2 C3A H3A3 109.5 . .
C2B C1B H1B1 108.3 . .
C2B C1B H1B2 108.3 . .
H1B1 C1B H1B2 107.4 . .
C1B C2B C3B 112(2) . .
C1B C2B H2B1 109.2 . .
C3B C2B H2B1 109.2 . .
C1B C2B H2B2 109.2 . .
C3B C2B H2B2 109.2 . .
H2B1 C2B H2B2 107.9 . .
C2B C3B H3B1 109.5 . .
C2B C3B H3B2 109.5 . .
H3B1 C3B H3B2 109.5 . .
C2B C3B H3B3 109.5 . .
H3B1 C3B H3B3 109.5 . .
H3B2 C3B H3B3 109.5 . .
C4 O2 Ce1 131.9(5) . .
O2 C4 C5 112.4(8) . .
O2 C4 H4A 109.1 . .
C5 C4 H4A 109.1 . .
O2 C4 H4B 109.1 . .
C5 C4 H4B 109.1 . .
H4A C4 H4B 107.9 . .
C4 C5 C6 112.6(8) . .
C4 C5 H5A 109.1 . .
C6 C5 H5A 109.1 . .
C4 C5 H5B 109.1 . .
C6 C5 H5B 109.1 . .
H5A C5 H5B 107.8 . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C7 O3 Ce2 137.0(6) . .
O3 C7 C8 113.7(11) . .
O3 C7 H7A 108.8 . .
C8 C7 H7A 108.8 . .
O3 C7 H7B 108.8 . .
C8 C7 H7B 108.8 . .
H7A C7 H7B 107.7 . .
C7 C8 C9 112.6(13) . .
C7 C8 H8A 109.1 . .
C9 C8 H8A 109.1 . .
C7 C8 H8B 109.1 . .
C9 C8 H8B 109.1 . .
H8A C8 H8B 107.8 . .
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 . .
C10A O4A Ce2 141.6(6) . .
O4A C10A C11A 99.4(9) . .
O4A C10A H10A 111.9 . .
C11A C10A H10A 111.9 . .
O4A C10A H10B 111.9 . .
C11A C10A H10B 111.9 . .
H10A C10A H10B 109.6 . .
C10A C11A C12A 104.2(14) . .
C10A C11A H11A 110.9 . .
C12A C11A H11A 110.9 . .
C10A C11A H11B 110.9 . .
C12A C11A H11B 110.9 . .
H11A C11A H11B 108.9 . .
C11A C12A H12A 109.5 . .
C11A C12A H12B 109.5 . .
H12A C12A H12B 109.5 . .
C11A C12A H12C 109.5 . .
H12A C12A H12C 109.5 . .
H12B C12A H12C 109.5 . .
C12B C11B H11C 110.1 . .
C12B C11B H11D 110.1 . .
H11C C11B H11D 108.4 . .
C11B C12B H12D 109.5 . .
C11B C12B H12E 109.5 . .
H12D C12B H12E 109.5 . .
C11B C12B H12F 109.5 . .
H12D C12B H12F 109.5 . .
H12E C12B H12F 109.5 . .
C13 O5 Ce2 130.2(5) . .
O5 C13 C14 112.4(8) . .
O5 C13 H13A 109.1 . .
C14 C13 H13A 109.1 . .
O5 C13 H13B 109.1 . .
C14 C13 H13B 109.1 . .
H13A C13 H13B 107.8 . .
C13 C14 C15 112.4(8) . .
C13 C14 H14A 109.1 . .
C15 C14 H14A 109.1 . .
C13 C14 H14B 109.1 . .
C15 C14 H14B 109.1 . .
H14A C14 H14B 107.8 . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C16 O6 Ce3 132.6(7) . .
O6 C16 C17 112.8(13) . .
O6 C16 H16A 109.0 . .
C17 C16 H16A 109.0 . .
O6 C16 H16B 109.0 . .
C17 C16 H16B 109.0 . .
H16A C16 H16B 107.8 . .
C18 C17 C16 118.3(18) . .
C18 C17 H17A 107.7 . .
C16 C17 H17A 107.7 . .
C18 C17 H17B 107.7 . .
C16 C17 H17B 107.7 . .
H17A C17 H17B 107.1 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C19 O7 Ce3 130.9(6) . .
O7 C19 C20 113.0(10) . .
O7 C19 H19A 109.0 . .
C20 C19 H19A 109.0 . .
O7 C19 H19B 109.0 . .
C20 C19 H19B 109.0 . .
H19A C19 H19B 107.8 . .
C19 C20 C21 109.9(11) . .
C19 C20 H20A 109.7 . .
C21 C20 H20A 109.7 . .
C19 C20 H20B 109.7 . .
C21 C20 H20B 109.7 . .
H20A C20 H20B 108.2 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C22 O8 Ce4 134.1(5) . .
O8 C22 C23 114.5(8) . .
O8 C22 H22A 108.6 . .
C23 C22 H22A 108.6 . .
O8 C22 H22B 108.6 . .
C23 C22 H22B 108.6 . .
H22A C22 H22B 107.6 . .
C22 C23 C24 110.9(9) . .
C22 C23 H23A 109.5 . .
C24 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
C24 C23 H23B 109.5 . .
H23A C23 H23B 108.0 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C25 O9 Ce4 129.6(5) . .
O9 C25 C26 113.7(7) . .
O9 C25 H25A 108.8 . .
C26 C25 H25A 108.8 . .
O9 C25 H25B 108.8 . .
C26 C25 H25B 108.8 . .
H25A C25 H25B 107.7 . .
C25 C26 C27 111.1(8) . .
C25 C26 H26A 109.4 . .
C27 C26 H26A 109.4 . .
C25 C26 H26B 109.4 . .
C27 C26 H26B 109.4 . .
H26A C26 H26B 108.0 . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C28A O10A Ce5 130.9(8) . .
O10A C28A C29A 107.5(12) . .
O10A C28A H28A 110.2 . .
C29A C28A H28A 110.2 . .
O10A C28A H28B 110.2 . .
C29A C28A H28B 110.2 . .
H28A C28A H28B 108.5 . .
C28A C29A C30A 105.7(16) . .
C28A C29A H29A 110.6 . .
C30A C29A H29A 110.6 . .
C28A C29A H29B 110.6 . .
C30A C29A H29B 110.6 . .
H29A C29A H29B 108.7 . .
C29A C30A H30A 109.5 . .
C29A C30A H30B 109.5 . .
H30A C30A H30B 109.5 . .
C29A C30A H30C 109.5 . .
H30A C30A H30C 109.5 . .
H30B C30A H30C 109.5 . .
C29B C28B H28C 109.5 . .
C29B C28B H28D 109.5 . .
H28C C28B H28D 108.1 . .
C28B C29B C30B 108(2) . .
C28B C29B H29C 110.0 . .
C30B C29B H29C 110.0 . .
C28B C29B H29D 110.0 . .
C30B C29B H29D 110.0 . .
H29C C29B H29D 108.4 . .
C29B C30B H30D 109.5 . .
C29B C30B H30E 109.5 . .
H30D C30B H30E 109.5 . .
C29B C30B H30F 109.5 . .
H30D C30B H30F 109.5 . .
H30E C30B H30F 109.5 . .
C31A O11A Ce5 134.1(13) . .
O11A C31A C32A 120.2(16) . .
O11A C31A H31A 107.3 . .
C32A C31A H31A 107.3 . .
O11A C31A H31B 107.3 . .
C32A C31A H31B 107.3 . .
H31A C31A H31B 106.9 . .
C31A C32A C33A 113.2(16) . .
C31A C32A H32A 108.9 . .
C33A C32A H32A 108.9 . .
C31A C32A H32B 108.9 . .
C33A C32A H32B 108.9 . .
H32A C32A H32B 107.8 . .
C32A C33A H33A 109.5 . .
C32A C33A H33B 109.5 . .
H33A C33A H33B 109.5 . .
C32A C33A H33C 109.5 . .
H33A C33A H33C 109.5 . .
H33B C33A H33C 109.5 . .
C31B O11B Ce5 143(3) . .
O11B C31B C32B 104(2) . .
O11B C31B H31C 110.9 . .
C32B C31B H31C 110.9 . .
O11B C31B H31D 110.9 . .
C32B C31B H31D 110.9 . .
H31C C31B H31D 108.9 . .
C31B C32B C33B 116(3) . .
C31B C32B H32C 108.2 . .
C33B C32B H32C 108.2 . .
C31B C32B H32D 108.2 . .
C33B C32B H32D 108.2 . .
H32C C32B H32D 107.3 . .
C32B C33B H33D 109.5 . .
C32B C33B H33E 109.5 . .
H33D C33B H33E 109.5 . .
C32B C33B H33F 109.5 . .
H33D C33B H33F 109.5 . .
H33E C33B H33F 109.5 . .
C31C O11C Ce5 158(3) . .
O11C C31C C32C 126(2) . .
O11C C31C H31E 105.8 . .
C32C C31C H31E 105.8 . .
O11C C31C H31F 105.8 . .
C32C C31C H31F 105.8 . .
H31E C31C H31F 106.2 . .
C31C C32C C33C 110(2) . .
C31C C32C H32E 109.7 . .
C33C C32C H32E 109.7 . .
C31C C32C H32F 109.7 . .
C33C C32C H32F 109.7 . .
H32E C32C H32F 108.2 . .
C32C C33C H33G 109.5 . .
C32C C33C H33H 109.5 . .
H33G C33C H33H 109.5 . .
C32C C33C H33I 109.5 . .
H33G C33C H33I 109.5 . .
H33H C33C H33I 109.5 . .
O20 C58 C59 120.391(4) . .
C60 C59 C58 120.421(4) . .
C34A O12A Ce5 127.0(12) . .
O12A C34A C35A 109.8(18) . .
O12A C34A H34A 109.7 . .
C35A C34A H34A 109.7 . .
O12A C34A H34B 109.7 . .
C35A C34A H34B 109.7 . .
H34A C34A H34B 108.2 . .
C34A C35A C36A 102.3(18) . .
C34A C35A H35A 111.3 . .
C36A C35A H35A 111.3 . .
C34A C35A H35B 111.3 . .
C36A C35A H35B 111.3 . .
H35A C35A H35B 109.2 . .
C35A C36A H36A 109.5 . .
C35A C36A H36B 109.5 . .
H36A C36A H36B 109.5 . .
C35A C36A H36C 109.5 . .
H36A C36A H36C 109.5 . .
H36B C36A H36C 109.5 . .
C35B C34B H34C 110.5 . .
C35B C34B H34D 110.5 . .
H34C C34B H34D 108.7 . .
C34B C35B C36B 109(2) . .
C34B C35B H35C 109.9 . .
C36B C35B H35C 109.9 . .
C34B C35B H35D 109.9 . .
C36B C35B H35D 109.9 . .
H35C C35B H35D 108.3 . .
C35B C36B H36D 109.5 . .
C35B C36B H36E 109.5 . .
H36D C36B H36E 109.5 . .
C35B C36B H36F 109.5 . .
H36D C36B H36F 109.5 . .
H36E C36B H36F 109.5 . .
C37 O13 Ce6 130.1(5) . .
O13 C37 C38 112.4(10) . .
O13 C37 H37A 109.1 . .
C38 C37 H37A 109.1 . .
O13 C37 H37B 109.1 . .
C38 C37 H37B 109.1 . .
H37A C37 H37B 107.9 . .
C37 C38 C39 111.9(13) . .
C37 C38 H38A 109.2 . .
C39 C38 H38A 109.2 . .
C37 C38 H38B 109.2 . .
C39 C38 H38B 109.2 . .
H38A C38 H38B 107.9 . .
C38 C39 H39A 109.5 . .
C38 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C38 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C40 O14 Ce6 124.2(8) . .
O14 C40 C41 110.4(13) . .
O14 C40 H40A 109.6 . .
C41 C40 H40A 109.6 . .
O14 C40 H40B 109.6 . .
C41 C40 H40B 109.6 . .
H40A C40 H40B 108.1 . .
C40 C41 C42 112.5(14) . .
C40 C41 H41A 109.1 . .
C42 C41 H41A 109.1 . .
C40 C41 H41B 109.1 . .
C42 C41 H41B 109.1 . .
H41A C41 H41B 107.8 . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C43 O15 Ce6 128.4(8) . .
O15 C43 C44 117.2(13) . .
O15 C43 H43A 108.0 . .
C44 C43 H43A 108.0 . .
O15 C43 H43B 108.0 . .
C44 C43 H43B 108.0 . .
H43A C43 H43B 107.3 . .
C43 C44 C45 115.0(15) . .
C43 C44 H44A 108.5 . .
C45 C44 H44A 108.5 . .
C43 C44 H44B 108.5 . .
C45 C44 H44B 108.5 . .
H44A C44 H44B 107.5 . .
C44 C45 H45A 109.5 . .
C44 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C44 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C46 O16 Ce7 128.3(6) . .
C47 C46 O16 113.3(11) . .
C47 C46 H46A 108.9 . .
O16 C46 H46A 108.9 . .
C47 C46 H46B 108.9 . .
O16 C46 H46B 108.9 . .
H46A C46 H46B 107.7 . .
C46 C47 C48 111.8(14) . .
C46 C47 H47A 109.2 . .
C48 C47 H47A 109.2 . .
C46 C47 H47B 109.2 . .
C48 C47 H47B 109.2 . .
H47A C47 H47B 107.9 . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C49 O17 Ce7 133.5(5) . .
O17 C49 C50 113.9(9) . .
O17 C49 H49A 108.8 . .
C50 C49 H49A 108.8 . .
O17 C49 H49B 108.8 . .
C50 C49 H49B 108.8 . .
H49A C49 H49B 107.7 . .
C49 C50 C51 115.3(12) . .
C49 C50 H50A 108.4 . .
C51 C50 H50A 108.4 . .
C49 C50 H50B 108.4 . .
C51 C50 H50B 108.4 . .
H50A C50 H50B 107.5 . .
C50 C51 H51A 109.5 . .
C50 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C50 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C52 O18 Ce7 129.6(7) . .
C53 C52 O18 109.9(14) . .
C53 C52 H52A 109.7 . .
O18 C52 H52A 109.7 . .
C53 C52 H52B 109.7 . .
O18 C52 H52B 109.7 . .
H52A C52 H52B 108.2 . .
C52 C53 C54 106.6(15) . .
C52 C53 H53A 110.4 . .
C54 C53 H53A 110.4 . .
C52 C53 H53B 110.4 . .
C54 C53 H53B 110.4 . .
H53A C53 H53B 108.6 . .
O19 C55 C56 109.3(11) . .
O19 C55 H55A 109.8 . .
C56 C55 H55A 109.8 . .
O19 C55 H55B 109.8 . .
C56 C55 H55B 109.8 . .
H55A C55 H55B 108.3 . .
C55 C56 C57 112.5(12) . .
C55 C56 H56A 109.1 . .
C57 C56 H56A 109.1 . .
C55 C56 H56B 109.1 . .
C57 C56 H56B 109.1 . .
H56A C56 H56B 107.8 . .
C56 C57 H57A 109.5 . .
C56 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C56 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 O2 2.469(6) .
Ce1 O1A 2.489(6) .
Ce1 Br1 3.0002(10) .
Ce1 Br2 3.0028(10) .
Ce1 Br2 3.0325(10) 2
Ce1 Br3 3.0438(10) .
Ce1 Br4 3.0453(10) .
Ce1 Br18 3.1932(9) 2_666
Ce2 O3 2.455(7) .
Ce2 O5 2.486(6) .
Ce2 O4A 2.493(6) .
Ce2 Br6 3.0099(11) .
Ce2 Br3 3.0155(10) .
Ce2 Br5 3.0565(11) .
Ce2 Br7 3.0641(10) .
Ce2 Br4 3.0823(10) .
Ce3 O7 2.490(7) .
Ce3 O6 2.512(7) .
Ce3 Br8B 2.916(6) .
Ce3 Br8A 2.9483(19) .
Ce3 Br5 3.0110(11) .
Ce3 Br6 3.0257(11) .
Ce3 Br9 3.0381(10) .
Ce3 Br7 3.0560(9) .
Ce3 Br10 3.1099(10) .
Ce4 O9 2.490(6) .
Ce4 O8 2.507(6) .
Ce4 Br22 2.90(2) .
Ce4 Br13 2.9684(10) .
Ce4 Br11 2.9905(11) .
Ce4 Br12 3.0066(12) .
Ce4 Br9 3.0150(9) .
Ce4 Br14 3.0199(10) .
Ce4 Br10 3.2227(10) .
Ce5 O10A 2.455(7) .
Ce5 O11A 2.456(11) .
Ce5 O12A 2.468(7) .
Ce5 O11B 2.54(2) .
Ce5 O11C 2.84(3) .
Ce5 Br17 3.0166(11) .
Ce5 Br16 3.0277(12) .
Ce5 Br15 3.0500(13) .
Ce5 Br14 3.0765(11) .
Ce5 Br10 3.0852(10) .
Ce6 O13 2.470(6) .
Ce6 O15 2.491(7) .
Ce6 O14 2.498(7) .
Ce6 Br19 2.9990(11) .
Ce6 Br15 2.9998(13) .
Ce6 Br17 3.0341(10) .
Ce6 Br16 3.0370(11) .
Ce6 Br18 3.1045(10) .
Ce7 O17 2.461(6) .
Ce7 O18 2.463(7) .
Ce7 O16 2.560(6) .
Ce7 Br19 2.9823(11) .
Ce7 Br21 2.9823(12) .
Ce7 Br20 2.9923(12) .
Ce7 Br1 3.0152(10) 2_666
Ce7 Br18 3.2095(10) .
Br1 Ce7 3.0152(10) 2_666
Br2 Ce1 3.0326(10) 2
Br8A Br8B 0.790(7) .
Br12 Br22 0.94(3) .
Br18 Ce1 3.1932(9) 2_666
O1A C1A 1.448(11) .
C1A C2A 1.547(12) .
C1A H1A1 0.9900 .
C1A H1A2 0.9900 .
C2A C3A 1.526(13) .
C2A H2A1 0.9900 .
C2A H2A2 0.9900 .
C3A H3A1 0.9800 .
C3A H3A2 0.9800 .
C3A H3A3 0.9800 .
C1B C2B 1.514(15) .
C1B H1B1 0.9900 .
C1B H1B2 0.9900 .
C2B C3B 1.545(15) .
C2B H2B1 0.9900 .
C2B H2B2 0.9900 .
C3B H3B1 0.9800 .
C3B H3B2 0.9800 .
C3B H3B3 0.9800 .
O2 C4 1.453(11) .
C4 C5 1.511(13) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.533(14) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
O3 C7 1.456(11) .
C7 C8 1.471(17) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.482(19) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
O4A C10A 1.455(8) .
C10A C11A 1.510(13) .
C10A H10A 0.9900 .
C10A H10B 0.9900 .
C11A C12A 1.554(14) .
C11A H11A 0.9900 .
C11A H11B 0.9900 .
C12A H12A 0.9800 .
C12A H12B 0.9800 .
C12A H12C 0.9800 .
C11B C12B 1.558(14) .
C11B H11C 0.9900 .
C11B H11D 0.9900 .
C12B H12D 0.9800 .
C12B H12E 0.9800 .
C12B H12F 0.9800 .
O5 C13 1.436(11) .
C13 C14 1.511(12) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.538(14) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
O6 C16 1.460(15) .
C16 C17 1.47(2) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.40(2) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
O7 C19 1.461(13) .
C19 C20 1.471(15) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C21 1.504(17) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
O8 C22 1.435(11) .
C22 C23 1.505(12) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.515(16) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
O9 C25 1.454(10) .
C25 C26 1.493(13) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C27 1.519(13) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
O10A C28A 1.450(12) .
C28A C29A 1.547(14) .
C28A H28A 0.9900 .
C28A H28B 0.9900 .
C29A C30A 1.551(14) .
C29A H29A 0.9900 .
C29A H29B 0.9900 .
C30A H30A 0.9800 .
C30A H30B 0.9800 .
C30A H30C 0.9800 .
C28B C29B 1.528(14) .
C28B H28C 0.9900 .
C28B H28D 0.9900 .
C29B C30B 1.551(15) .
C29B H29C 0.9900 .
C29B H29D 0.9900 .
C30B H30D 0.9800 .
C30B H30E 0.9800 .
C30B H30F 0.9800 .
O11A C31A 1.434(11) .
C31A C32A 1.526(12) .
C31A H31A 0.9900 .
C31A H31B 0.9900 .
C32A C33A 1.538(12) .
C32A H32A 0.9900 .
C32A H32B 0.9900 .
C33A H33A 0.9800 .
C33A H33B 0.9800 .
C33A H33C 0.9800 .
O11B C31B 1.450(12) .
C31B C32B 1.529(13) .
C31B H31C 0.9900 .
C31B H31D 0.9900 .
C32B C33B 1.544(13) .
C32B H32C 0.9900 .
C32B H32D 0.9900 .
C33B H33D 0.9800 .
C33B H33E 0.9800 .
C33B H33F 0.9800 .
O11C C31C 1.457(12) .
C31C C32C 1.517(12) .
C31C H31E 0.9900 .
C31C H31F 0.9900 .
C32C C33C 1.545(13) .
C32C H32E 0.9900 .
C32C H32F 0.9900 .
C33C H33G 0.9800 .
C33C H33H 0.9800 .
C33C H33I 0.9800 .
O20 C60 0.0080 2_766
O20 C58 1.3823 .
O20 C59 1.3913 2_766
C58 C59 0.0099 2_766
C58 C60 1.3827 2_766
C58 C59 1.5597 .
C58 C58 1.5613 2_766
C59 C58 0.0099 2_766
C59 O20 1.3913 2_766
C59 C60 1.3917 .
C59 C59 1.5582 2_766
C60 O20 0.0079 2_766
C60 C58 1.3827 2_766
O12A C34A 1.449(14) .
C34A C35A 1.537(14) .
C34A H34A 0.9900 .
C34A H34B 0.9900 .
C35A C36A 1.573(14) .
C35A H35A 0.9900 .
C35A H35B 0.9900 .
C36A H36A 0.9800 .
C36A H36B 0.9800 .
C36A H36C 0.9800 .
C34B C35B 1.541(15) .
C34B H34C 0.9900 .
C34B H34D 0.9900 .
C35B C36B 1.553(15) .
C35B H35C 0.9900 .
C35B H35D 0.9900 .
C36B H36D 0.9800 .
C36B H36E 0.9800 .
C36B H36F 0.9800 .
O13 C37 1.470(11) .
C37 C38 1.496(17) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C39 1.551(17) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
O14 C40 1.440(12) .
C40 C41 1.465(12) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C42 1.488(12) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
O15 C43 1.444(11) .
C43 C44 1.483(13) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 C45 1.504(13) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
O16 C46 1.463(12) .
C46 C47 1.460(17) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 C48 1.53(2) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
O17 C49 1.453(11) .
C49 C50 1.467(15) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 C51 1.520(17) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
O18 C52 1.493(16) .
C52 C53 1.428(19) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 C54 1.58(2) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
O19 C55 1.441(9) .
C55 C56 1.531(10) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 C57 1.540(10) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
