#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:51:47 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179543 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/12/4501265.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_4501265
loop_
_publ_author_name
'Vaughn, Shae Anne'
'Severance, Rachel C.'
'Smith, Mark D.'
'zur Loye, Hans-Conrad'
_publ_section_title
;
 Crystal Growth, Structural Motifs, and Optical Properties of Molecular
 and Polymeric Cerium Halide Materials
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5072
_journal_paper_doi               10.1021/cg200985m
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C24 H70 Br10 Ce4 O12, 2(C3 H8 O)'
_chemical_formula_sum            'C30 H86 Br10 Ce4 O14'
_chemical_formula_weight         2030.57
_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                108.1770(10)
_cell_angle_beta                 111.4730(10)
_cell_angle_gamma                95.7490(10)
_cell_formula_units_Z            1
_cell_length_a                   10.9064(7)
_cell_length_b                   11.6119(8)
_cell_length_c                   14.1510(10)
_cell_measurement_reflns_used    6284
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      2.70
_cell_volume                     1537.25(18)
_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, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24662
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    9.449
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version 2.05 (Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         7399
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0208
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0228P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0451
_refine_ls_wR_factor_ref         0.0465
_reflns_number_gt                6595
_reflns_number_total             7399
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200985m_si_002.cif
_cod_data_source_block           sv3101c1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1537.24(18)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4501265
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
Br1 Br 0.52522(3) 0.83178(2) 0.72251(2) 0.01391(6) Uani 1 1 d .
Br2 Br 0.72452(3) 0.87875(2) 0.55994(2) 0.01361(6) Uani 1 1 d .
Br3 Br 0.59949(3) 1.24292(3) 0.85932(2) 0.01963(7) Uani 1 1 d .
Br4 Br 0.94256(3) 0.90221(3) 0.83977(2) 0.01606(6) Uani 1 1 d .
Br5 Br 0.85799(3) 1.23406(2) 0.70079(2) 0.01492(6) Uani 1 1 d .
C1 C 0.6673(3) 1.0284(3) 1.0079(2) 0.0165(6) Uani 1 1 d .
H1A H 0.5730 1.0156 0.9525 0.020 Uiso 1 1 calc R
C2 C 0.6986(3) 1.1475(3) 1.1057(2) 0.0193(6) Uani 1 1 d .
H2A H 0.6915 1.2182 1.0818 0.029 Uiso 1 1 calc R
H2B H 0.7909 1.1621 1.1609 0.029 Uiso 1 1 calc R
H2C H 0.6336 1.1391 1.1374 0.029 Uiso 1 1 calc R
C3 C 0.6754(3) 0.9122(3) 1.0353(2) 0.0212(6) Uani 1 1 d .
H3A H 0.7672 0.9229 1.0897 0.032 Uiso 1 1 calc R
H3B H 0.6549 0.8396 0.9687 0.032 Uiso 1 1 calc R
H3C H 0.6095 0.8990 1.0653 0.032 Uiso 1 1 calc R
C4 C 1.0129(3) 1.3408(3) 1.0000(2) 0.0211(6) Uani 1 1 d .
H4A H 0.9669 1.3793 0.9466 0.025 Uiso 1 1 calc R
C5 C 0.9726(3) 1.3835(3) 1.0940(2) 0.0274(7) Uani 1 1 d .
H5A H 1.0196 1.3499 1.1490 0.041 Uiso 1 1 calc R
H5B H 0.8742 1.3534 1.0669 0.041 Uiso 1 1 calc R
H5C H 0.9977 1.4750 1.1271 0.041 Uiso 1 1 calc R
C6 C 1.1635(3) 1.3774(3) 1.0331(3) 0.0411(10) Uani 1 1 d .
H6A H 1.1820 1.3464 0.9681 0.062 Uiso 1 1 calc R
H6B H 1.2109 1.3409 1.0857 0.062 Uiso 1 1 calc R
H6C H 1.1956 1.4686 1.0669 0.062 Uiso 1 1 calc R
C7 C 0.2273(3) 0.5151(2) 0.3951(2) 0.0160(6) Uani 1 1 d .
H7A H 0.2087 0.5313 0.3264 0.019 Uiso 1 1 calc R
C8 C 0.3040(3) 0.4140(3) 0.3934(2) 0.0239(7) Uani 1 1 d .
H8A H 0.3190 0.3932 0.4581 0.036 Uiso 1 1 calc R
H8B H 0.3918 0.4436 0.3940 0.036 Uiso 1 1 calc R
H8C H 0.2511 0.3395 0.3270 0.036 Uiso 1 1 calc R
C9 C 0.0931(3) 0.4806(3) 0.3999(3) 0.0265(7) Uani 1 1 d .
H9A H 0.0456 0.5474 0.3957 0.040 Uiso 1 1 calc R
H9B H 0.1093 0.4695 0.4690 0.040 Uiso 1 1 calc R
H9C H 0.0374 0.4025 0.3383 0.040 Uiso 1 1 calc R
C10 C 0.1986(3) 0.9357(3) 0.6431(2) 0.0181(6) Uani 1 1 d .
H10A H 0.2669 0.9346 0.7128 0.022 Uiso 1 1 calc R
C11 C 0.0881(3) 0.8169(3) 0.5891(3) 0.0294(7) Uani 1 1 d .
H11A H 0.1282 0.7448 0.5772 0.044 Uiso 1 1 calc R
H11B H 0.0226 0.8139 0.5184 0.044 Uiso 1 1 calc R
H11C H 0.0418 0.8149 0.6364 0.044 Uiso 1 1 calc R
C12 C 0.1474(3) 1.0523(3) 0.6709(3) 0.0268(7) Uani 1 1 d .
H12A H 0.0858 1.0589 0.6032 0.040 Uiso 1 1 calc R
H12B H 0.2245 1.1257 0.7114 0.040 Uiso 1 1 calc R
H12C H 0.0987 1.0479 0.7163 0.040 Uiso 1 1 calc R
C13 C 0.3365(3) 0.5206(3) 0.7422(2) 0.0224(6) Uani 1 1 d .
H13A H 0.2778 0.5813 0.7365 0.027 Uiso 1 1 calc R
C14 C 0.2472(3) 0.3900(3) 0.6868(3) 0.0307(8) Uani 1 1 d .
H14A H 0.1971 0.3717 0.6084 0.046 Uiso 1 1 calc R
H14B H 0.1828 0.3830 0.7193 0.046 Uiso 1 1 calc R
H14C H 0.3036 0.3303 0.6966 0.046 Uiso 1 1 calc R
C15 C 0.4265(3) 0.5519(3) 0.8623(2) 0.0304(8) Uani 1 1 d .
H15A H 0.4846 0.4931 0.8686 0.046 Uiso 1 1 calc R
H15B H 0.3697 0.5458 0.9013 0.046 Uiso 1 1 calc R
H15C H 0.4833 0.6372 0.8944 0.046 Uiso 1 1 calc R
Ce1 Ce 0.748386(14) 1.058701(13) 0.784599(11) 0.01111(4) Uani 1 1 d .
Ce2 Ce 0.417521(14) 0.835737(13) 0.492306(11) 0.01138(4) Uani 1 1 d .
H1 H 0.822(3) 1.051(3) 0.995(2) 0.010(9) Uiso 1 1 d .
H2 H 0.999(4) 1.164(3) 0.978(3) 0.036(11) Uiso 1 1 d .
H3 H 0.229(4) 0.974(4) 0.535(3) 0.045(12) Uiso 1 1 d .
H4 H 0.332(3) 0.615(3) 0.531(3) 0.019(10) Uiso 1 1 d .
H5 H 0.482(4) 0.615(4) 0.343(3) 0.035(11) Uiso 1 1 d .
H7 H 0.485(4) 0.919(4) 0.346(3) 0.042(13) Uiso 1 1 d .
H8 H 0.468(3) 0.595(3) 0.708(3) 0.022(9) Uiso 1 1 d .
O1 O 0.7607(2) 1.0430(2) 0.95858(16) 0.0163(4) Uani 1 1 d .
O2 O 0.9656(2) 1.20494(18) 0.94383(16) 0.0189(4) Uani 1 1 d .
O3 O 0.2665(2) 0.9390(2) 0.57198(16) 0.0190(4) Uani 1 1 d .
O4 O 0.3116(2) 0.63049(19) 0.48834(17) 0.0169(4) Uani 1 1 d .
O5 O 0.4421(2) 0.66681(19) 0.34336(16) 0.0168(4) Uani 1 1 d .
O6 O 0.45378(19) 0.94763(18) 0.38043(16) 0.0127(4) Uani 1 1 d .
O7 O 0.4179(2) 0.5288(2) 0.68189(18) 0.0233(5) Uani 1 1 d .
H6 H 0.415(3) 0.675(3) 0.281(3) 0.030(10) Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
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
Ce2 Br1 Ce1 86.038(8) . .
Ce2 Br2 Ce1 84.811(8) . .
Ce1 Br5 Ce2 90.219(9) . 2_676
O1 C1 C3 108.7(2) . .
O1 C1 C2 109.3(2) . .
C3 C1 C2 114.2(2) . .
O1 C1 H1A 108.2 . .
C3 C1 H1A 108.2 . .
C2 C1 H1A 108.2 . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C1 C3 H3A 109.5 . .
C1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
O2 C4 C5 110.1(2) . .
O2 C4 C6 108.6(2) . .
C5 C4 C6 114.1(3) . .
O2 C4 H4A 108.0 . .
C5 C4 H4A 108.0 . .
C6 C4 H4A 108.0 . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C4 C6 H6A 109.5 . .
C4 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C4 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
O4 C7 C8 109.7(2) . .
O4 C7 C9 109.5(2) . .
C8 C7 C9 113.5(2) . .
O4 C7 H7A 108.0 . .
C8 C7 H7A 108.0 . .
C9 C7 H7A 108.0 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
O3 C10 C11 109.4(2) . .
O3 C10 C12 109.9(2) . .
C11 C10 C12 113.3(3) . .
O3 C10 H10A 108.1 . .
C11 C10 H10A 108.1 . .
C12 C10 H10A 108.1 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
O7 C13 C14 106.6(2) . .
O7 C13 C15 110.8(2) . .
C14 C13 C15 112.5(3) . .
O7 C13 H13A 108.9 . .
C14 C13 H13A 108.9 . .
C15 C13 H13A 108.9 . .
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 . .
O1 Ce1 O6 130.10(7) . 2_676
O1 Ce1 O2 70.03(7) . .
O6 Ce1 O2 142.14(6) 2_676 .
O1 Ce1 Br4 73.51(5) . .
O6 Ce1 Br4 138.17(5) 2_676 .
O2 Ce1 Br4 73.08(5) . .
O1 Ce1 Br3 76.17(5) . .
O6 Ce1 Br3 70.95(5) 2_676 .
O2 Ce1 Br3 87.77(5) . .
Br4 Ce1 Br3 148.191(10) . .
O1 Ce1 Br5 140.86(5) . .
O6 Ce1 Br5 75.05(5) 2_676 .
O2 Ce1 Br5 73.51(5) . .
Br4 Ce1 Br5 108.923(10) . .
Br3 Ce1 Br5 88.801(10) . .
O1 Ce1 Br1 73.21(5) . .
O6 Ce1 Br1 72.85(4) 2_676 .
O2 Ce1 Br1 141.60(5) . .
Br4 Ce1 Br1 86.317(10) . .
Br3 Ce1 Br1 94.062(10) . .
Br5 Ce1 Br1 144.801(9) . .
O1 Ce1 Br2 136.97(5) . .
O6 Ce1 Br2 65.20(5) 2_676 .
O2 Ce1 Br2 126.09(5) . .
Br4 Ce1 Br2 74.932(8) . .
Br3 Ce1 Br2 136.037(9) . .
Br5 Ce1 Br2 77.453(9) . .
Br1 Ce1 Br2 76.300(8) . .
O6 Ce2 O6 73.20(7) . 2_676
O6 Ce2 O5 77.95(7) . .
O6 Ce2 O5 136.04(7) 2_676 .
O6 Ce2 O3 105.96(7) . .
O6 Ce2 O3 71.99(7) 2_676 .
O5 Ce2 O3 149.25(7) . .
O6 Ce2 O4 144.83(7) . .
O6 Ce2 O4 141.95(7) 2_676 .
O5 Ce2 O4 73.13(7) . .
O3 Ce2 O4 89.75(7) . .
O6 Ce2 Br5 75.48(4) . 2_676
O6 Ce2 Br5 124.89(4) 2_676 2_676
O5 Ce2 Br5 77.00(5) . 2_676
O3 Ce2 Br5 74.69(5) . 2_676
O4 Ce2 Br5 78.85(5) . 2_676
O6 Ce2 Br1 144.01(4) . .
O6 Ce2 Br1 73.64(4) 2_676 .
O5 Ce2 Br1 118.73(5) . .
O3 Ce2 Br1 76.35(5) . .
O4 Ce2 Br1 69.66(5) . .
Br5 Ce2 Br1 136.813(9) 2_676 .
O6 Ce2 Br2 77.19(4) . .
O6 Ce2 Br2 66.48(5) 2_676 .
O5 Ce2 Br2 75.33(5) . .
O3 Ce2 Br2 135.42(5) . .
O4 Ce2 Br2 113.37(5) . .
Br5 Ce2 Br2 144.401(9) 2_676 .
Br1 Ce2 Br2 77.102(8) . .
O6 Ce2 Ce2 36.89(5) . 2_676
O6 Ce2 Ce2 36.31(5) 2_676 2_676
O5 Ce2 Ce2 108.80(5) . 2_676
O3 Ce2 Ce2 88.64(5) . 2_676
O4 Ce2 Ce2 178.06(5) . 2_676
Br5 Ce2 Ce2 101.747(8) 2_676 2_676
Br1 Ce2 Ce2 108.889(7) . 2_676
Br2 Ce2 Ce2 67.212(7) . 2_676
C1 O1 Ce1 137.27(16) . .
C1 O1 H1 108(3) . .
Ce1 O1 H1 114(3) . .
C4 O2 Ce1 133.95(16) . .
C4 O2 H2 117(3) . .
Ce1 O2 H2 106(3) . .
C10 O3 Ce2 143.24(17) . .
C10 O3 H3 107(3) . .
Ce2 O3 H3 107(3) . .
C7 O4 Ce2 130.10(17) . .
C7 O4 H4 106(3) . .
Ce2 O4 H4 122(3) . .
Ce2 O5 H5 134(3) . .
Ce2 O5 H6 115(2) . .
H5 O5 H6 110(3) . .
Ce2 O6 Ce2 106.80(7) . 2_676
Ce2 O6 Ce1 118.85(8) . 2_676
Ce2 O6 Ce1 112.38(7) 2_676 2_676
Ce2 O6 H7 115(3) . .
Ce2 O6 H7 113(3) 2_676 .
Ce1 O6 H7 90(3) 2_676 .
C13 O7 H8 111(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 Ce2 3.0490(4) .
Br1 Ce1 3.0568(3) .
Br2 Ce2 3.0654(4) .
Br2 Ce1 3.1115(3) .
Br3 Ce1 2.9788(3) .
Br4 Ce1 2.9735(3) .
Br5 Ce1 3.0066(3) .
Br5 Ce2 3.0449(3) 2_676
C1 O1 1.455(3) .
C1 C3 1.518(4) .
C1 C2 1.520(4) .
C1 H1A 1.0000 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 O2 1.463(3) .
C4 C5 1.505(4) .
C4 C6 1.508(4) .
C4 H4A 1.0000 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 O4 1.464(3) .
C7 C8 1.507(4) .
C7 C9 1.510(4) .
C7 H7A 1.0000 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 O3 1.459(3) .
C10 C11 1.508(4) .
C10 C12 1.509(4) .
C10 H10A 1.0000 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 O7 1.454(4) .
C13 C14 1.505(4) .
C13 C15 1.518(4) .
C13 H13A 1.0000 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
Ce1 O1 2.481(2) .
Ce1 O6 2.5321(18) 2_676
Ce1 O2 2.5442(19) .
Ce2 O6 2.447(2) .
Ce2 O6 2.4813(19) 2_676
Ce2 O5 2.510(2) .
Ce2 O3 2.516(2) .
Ce2 O4 2.517(2) .
Ce2 Br5 3.0449(3) 2_676
Ce2 Ce2 3.9569(4) 2_676
O1 H1 0.65(3) .
O2 H2 0.80(4) .
O3 H3 0.79(4) .
O4 H4 0.65(3) .
O5 H5 0.77(4) .
O5 H6 0.87(4) .
O6 Ce2 2.4813(19) 2_676
O6 Ce1 2.5321(18) 2_676
O6 H7 0.70(4) .
O7 H8 0.79(3) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 Br4 0.65(3) 2.63(3) 3.273(2) 172(3) 2_777
O2 H2 Br4 0.80(4) 2.79(4) 3.509(2) 150(3) 2_777
O2 H2 Br4 0.80(4) 2.91(4) 3.303(2) 113(3) .
O3 H3 Br2 0.79(4) 2.59(4) 3.245(2) 142(4) 2_676
O4 H4 O7 0.65(3) 2.55(3) 3.195(3) 172(4) .
O5 H5 O7 0.77(4) 2.10(4) 2.865(3) 172(4) 2_666
O6 H7 Br3 0.70(4) 2.67(4) 3.219(2) 136(4) 2_676
O7 H8 Br1 0.79(3) 2.68(3) 3.391(2) 151(3) .
O5 H6 Br3 0.87(4) 2.41(4) 3.248(2) 161(3) 2_676
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Ce2 Br5 Ce1 O1 -140.81(7) 2_676 .
Ce2 Br5 Ce1 O6 -4.08(5) 2_676 2_676
Ce2 Br5 Ce1 O2 -162.70(5) 2_676 .
Ce2 Br5 Ce1 Br4 132.284(9) 2_676 .
Ce2 Br5 Ce1 Br3 -74.669(9) 2_676 .
Ce2 Br5 Ce1 Br1 20.680(18) 2_676 .
Ce2 Br5 Ce1 Br2 63.252(8) 2_676 .
Ce2 Br1 Ce1 O1 167.71(5) . .
Ce2 Br1 Ce1 O6 24.85(5) . 2_676
Ce2 Br1 Ce1 O2 -174.99(8) . .
Ce2 Br1 Ce1 Br4 -118.410(8) . .
Ce2 Br1 Ce1 Br3 93.472(9) . .
Ce2 Br1 Ce1 Br5 -0.212(17) . .
Ce2 Br1 Ce1 Br2 -43.031(8) . .
Ce2 Br2 Ce1 O1 88.66(7) . .
Ce2 Br2 Ce1 O6 -34.35(5) . 2_676
Ce2 Br2 Ce1 O2 -172.03(6) . .
Ce2 Br2 Ce1 Br4 132.674(9) . .
Ce2 Br2 Ce1 Br3 -38.667(15) . .
Ce2 Br2 Ce1 Br5 -113.499(8) . .
Ce2 Br2 Ce1 Br1 42.837(7) . .
Ce1 Br1 Ce2 O6 -1.74(8) . .
Ce1 Br1 Ce2 O6 -25.28(5) . 2_676
Ce1 Br1 Ce2 O5 108.71(5) . .
Ce1 Br1 Ce2 O3 -100.19(5) . .
Ce1 Br1 Ce2 O4 164.92(5) . .
Ce1 Br1 Ce2 Br5 -149.212(11) . 2_676
Ce1 Br1 Ce2 Br2 43.660(8) . .
Ce1 Br1 Ce2 Ce2 -16.451(9) . 2_676
Ce1 Br2 Ce2 O6 111.79(5) . .
Ce1 Br2 Ce2 O6 34.75(5) . 2_676
Ce1 Br2 Ce2 O5 -167.53(5) . .
Ce1 Br2 Ce2 O3 11.94(7) . .
Ce1 Br2 Ce2 O4 -103.62(5) . .
Ce1 Br2 Ce2 Br5 152.385(13) . 2_676
Ce1 Br2 Ce2 Br1 -42.798(8) . .
Ce1 Br2 Ce2 Ce2 74.360(7) . 2_676
C3 C1 O1 Ce1 122.6(2) . .
C2 C1 O1 Ce1 -112.2(2) . .
O6 Ce1 O1 C1 -0.4(3) 2_676 .
O2 Ce1 O1 C1 142.0(3) . .
Br4 Ce1 O1 C1 -140.4(2) . .
Br3 Ce1 O1 C1 49.3(2) . .
Br5 Ce1 O1 C1 119.7(2) . .
Br1 Ce1 O1 C1 -49.3(2) . .
Br2 Ce1 O1 C1 -96.0(2) . .
C5 C4 O2 Ce1 89.9(3) . .
C6 C4 O2 Ce1 -144.5(2) . .
O1 Ce1 O2 C4 -109.1(3) . .
O6 Ce1 O2 C4 21.4(3) 2_676 .
Br4 Ce1 O2 C4 172.8(3) . .
Br3 Ce1 O2 C4 -33.0(2) . .
Br5 Ce1 O2 C4 56.4(2) . .
Br1 Ce1 O2 C4 -126.7(2) . .
Br2 Ce1 O2 C4 116.7(2) . .
C11 C10 O3 Ce2 -67.6(3) . .
C12 C10 O3 Ce2 167.5(2) . .
O6 Ce2 O3 C10 -179.5(3) . .
O6 Ce2 O3 C10 -113.6(3) 2_676 .
O5 Ce2 O3 C10 87.3(3) . .
O4 Ce2 O3 C10 32.4(3) . .
Br5 Ce2 O3 C10 110.9(3) 2_676 .
Br1 Ce2 O3 C10 -36.7(3) . .
Br2 Ce2 O3 C10 -91.7(3) . .
Ce2 Ce2 O3 C10 -146.5(3) 2_676 .
C8 C7 O4 Ce2 112.4(2) . .
C9 C7 O4 Ce2 -122.5(2) . .
O6 Ce2 O4 C7 -3.9(3) . .
O6 Ce2 O4 C7 173.67(18) 2_676 .
O5 Ce2 O4 C7 -39.9(2) . .
O3 Ce2 O4 C7 114.2(2) . .
Br5 Ce2 O4 C7 39.7(2) 2_676 .
Br1 Ce2 O4 C7 -170.3(2) . .
Br2 Ce2 O4 C7 -105.1(2) . .
Ce2 Ce2 O4 C7 147.8(13) 2_676 .
O6 Ce2 O6 Ce2 0.001(2) 2_676 2_676
O5 Ce2 O6 Ce2 -146.44(8) . 2_676
O3 Ce2 O6 Ce2 65.03(8) . 2_676
O4 Ce2 O6 Ce2 178.47(9) . 2_676
Br5 Ce2 O6 Ce2 134.06(7) 2_676 2_676
Br1 Ce2 O6 Ce2 -23.59(12) . 2_676
Br2 Ce2 O6 Ce2 -68.97(6) . 2_676
O6 Ce2 O6 Ce1 -128.34(13) 2_676 2_676
O5 Ce2 O6 Ce1 85.22(9) . 2_676
O3 Ce2 O6 Ce1 -63.32(10) . 2_676
O4 Ce2 O6 Ce1 50.12(16) . 2_676
Br5 Ce2 O6 Ce1 5.72(7) 2_676 2_676
Br1 Ce2 O6 Ce1 -151.94(4) . 2_676
Br2 Ce2 O6 Ce1 162.68(9) . 2_676
Ce2 Ce2 O6 Ce1 -128.35(13) 2_676 2_676
