#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:32:36 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178953 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/82/4118289.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_4118289
loop_
_publ_author_name
'Patricia C. Tucker'
'Jason Nyffeler'
'Banghao Chen'
'Andrew Ozarowski'
'Ryan Stillwell'
'Susan E. Latturner'
_publ_contact_author_address
;
Department of Chemistry and Biochemisry
Florida State University
Tallahassee, FL 32306-4390
;
_publ_contact_author_email       latturne@chem.fsu.edu
_publ_contact_author_fax         '850 644 8281'
_publ_contact_author_name        'Susan E. Latturner'
_publ_contact_author_phone       '850 644 4074'
_publ_section_title
;
 A Tale of Two Metals: New Cerium Iron Borocarbide Intermetallics Grown
 from Rare-Earth/Transition Metal Eutectic Fluxes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12138
_journal_page_last               12148
_journal_paper_doi               10.1021/ja303370j
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C34 Al0.08 B24.92 Ce33 Mn14'
_chemical_formula_weight         6073.00
_chemical_name_common            'cerium manganese borocarbide'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           229
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 m'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.6148(11)
_cell_length_b                   14.6148(11)
_cell_length_c                   14.6148(11)
_cell_measurement_temperature    150(2)
_cell_volume                     3121.6(4)
_computing_cell_refinement       'Saint (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'Saint (Bruker, 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD area-detector'
_diffrn_measurement_method       'φ and ω 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  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0099
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17813
_diffrn_reflns_theta_full        28.21
_diffrn_reflns_theta_max         28.21
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    26.214
_exptl_absorpt_correction_T_max  0.350
_exptl_absorpt_correction_T_min  0.174
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (BRUKER, 2008)'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    6.461
_exptl_crystal_description       spheroid
_exptl_crystal_F_000             5187
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.250
_refine_diff_density_min         -1.066
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       0.000077(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.247
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         421
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.247
_refine_ls_R_factor_all          0.0177
_refine_ls_R_factor_gt           0.0155
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0104P)²+48.2687P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0345
_refine_ls_wR_factor_ref         0.0349
_reflns_number_gt                393
_reflns_number_total             421
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja303370j_si_002_3.cif
_cod_data_source_block           ce33mn14b25c34
_cod_database_code               4118289
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'x+1/2, z+1/2, -y+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/2, -z+1/2, y+1/2'
'z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-z+1/2, x+1/2, y+1/2'
'z+1/2, x+1/2, -y+1/2'
'z+1/2, -x+1/2, y+1/2'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, -z+1/2, x+1/2'
'-y+1/2, z+1/2, x+1/2'
'y+1/2, z+1/2, -x+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-x+1/2, -z+1/2, y+1/2'
'x+1/2, -z+1/2, -y+1/2'
'x+1/2, z+1/2, y+1/2'
'-x+1/2, z+1/2, -y+1/2'
'-z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, -x+1/2'
'z+1/2, y+1/2, x+1/2'
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 0.128221(16) 0.128221(16) 0.30826(2) 0.00785(12) Uani 1 2 d S
Ce2 Ce 0.2500 0.0000 0.5000 0.00606(15) Uani 1 8 d S
Ce3 Ce 0.0000 0.5000 0.5000 0.00593(19) Uani 1 16 d S
Mn1 Mn 0.08706(5) 0.08706(5) 0.08706(5) 0.0012(3) Uani 1 6 d S
Mn2 Mn 0.20204(12) 0.0000 0.0000 0.0049(3) Uani 1 8 d S
C1 C 0.0000 0.2371(4) 0.2371(4) 0.0103(16) Uani 1 4 d S
C2 C 0.0000 0.3779(4) 0.3779(4) 0.0087(16) Uani 1 4 d S
C3 C 0.3323(15) 0.0000 0.0000 0.051(5) Uani 1 8 d S
C4 C 0.2500 0.2500 0.2500 0.008(3) Uani 1 12 d S
B1 B 0.0000 0.1643(4) 0.1643(4) 0.0082(17) Uani 1 4 d S
B2 B 0.0000 0.3070(5) 0.3070(5) 0.0100(18) Uani 1 4 d S
B3 B 0.0000 0.0000 0.0000 0.008(9) Uani 0.92(6) 48 d SP
Al3 Al 0.0000 0.0000 0.0000 0.008(9) Uani 0.08(6) 48 d SP
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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
C4 Ce1 C1 86.91(5) . 5
C4 Ce1 C1 86.91(5) . .
C1 Ce1 C1 133.2(4) 5 .
C4 Ce1 C3 168.8(5) . 9
C1 Ce1 C3 88.7(2) 5 9
C1 Ce1 C3 88.7(2) . 9
C4 Ce1 C2 111.28(17) . 81
C1 Ce1 C2 112.70(15) 5 81
C1 Ce1 C2 112.70(15) . 81
C3 Ce1 C2 79.9(5) 9 81
C4 Ce1 B1 94.56(4) . 5
C1 Ce1 B1 31.3(2) 5 5
C1 Ce1 B1 103.4(3) . 5
C3 Ce1 B1 76.5(4) 9 5
C2 Ce1 B1 135.92(14) 81 5
C4 Ce1 B1 94.56(4) . .
C1 Ce1 B1 103.4(3) 5 .
C1 Ce1 B1 31.3(2) . .
C3 Ce1 B1 76.5(4) 9 .
C2 Ce1 B1 135.92(14) 81 .
B1 Ce1 B1 72.6(3) 5 .
C4 Ce1 Mn2 130.95(3) . 9
C1 Ce1 Mn2 74.83(16) 5 9
C1 Ce1 Mn2 74.83(16) . 9
C3 Ce1 Mn2 37.9(5) 9 9
C2 Ce1 Mn2 117.78(17) 81 9
B1 Ce1 Mn2 48.87(13) 5 9
B1 Ce1 Mn2 48.87(13) . 9
C4 Ce1 B2 83.17(16) . 81
C1 Ce1 B2 112.58(19) 5 81
C1 Ce1 B2 112.58(19) . 81
C3 Ce1 B2 108.0(5) 9 81
C2 Ce1 B2 28.1(2) 81 81
B1 Ce1 B2 143.67(17) 5 81
B1 Ce1 B2 143.68(17) . 81
Mn2 Ce1 B2 145.89(17) 9 81
C4 Ce1 Mn1 86.054(17) . .
C1 Ce1 Mn1 66.67(18) 5 .
C1 Ce1 Mn1 66.67(18) . .
C3 Ce1 Mn1 82.8(5) 9 .
C2 Ce1 Mn1 162.67(17) 81 .
B1 Ce1 Mn1 37.39(15) 5 .
B1 Ce1 Mn1 37.39(15) . .
Mn2 Ce1 Mn1 44.89(3) 9 .
B2 Ce1 Mn1 169.22(17) 81 .
C4 Ce1 Ce1 45.555(5) . 9
C1 Ce1 Ce1 102.76(9) 5 9
C1 Ce1 Ce1 45.81(3) . 9
C3 Ce1 Ce1 126.0(4) 9 9
C2 Ce1 Ce1 136.80(11) 81 9
B1 Ce1 Ce1 86.74(9) 5 9
B1 Ce1 Ce1 49.53(6) . 9
Mn2 Ce1 Ce1 94.24(2) 9 9
B2 Ce1 Ce1 115.00(14) 81 9
Mn1 Ce1 Ce1 56.181(13) . 9
C4 Ce1 Ce1 45.555(5) . 5
C1 Ce1 Ce1 45.81(3) 5 5
C1 Ce1 Ce1 102.76(9) . 5
C3 Ce1 Ce1 126.0(4) 9 5
C2 Ce1 Ce1 136.80(11) 81 5
B1 Ce1 Ce1 49.53(6) 5 5
B1 Ce1 Ce1 86.74(9) . 5
Mn2 Ce1 Ce1 94.24(2) 9 5
B2 Ce1 Ce1 115.00(14) 81 5
Mn1 Ce1 Ce1 56.181(13) . 5
Ce1 Ce1 Ce1 60.0 9 5
C2 Ce2 C2 121.5(2) 34_545 6_556
C2 Ce2 C2 87.3(4) 34_545 81
C2 Ce2 C2 121.5(2) 6_556 81
C2 Ce2 C2 121.5(2) 34_545 5
C2 Ce2 C2 87.3(4) 6_556 5
C2 Ce2 C2 121.5(2) 81 5
C2 Ce2 B2 29.9(2) 34_545 34_545
C2 Ce2 B2 101.83(13) 6_556 34_545
C2 Ce2 B2 117.2(3) 81 34_545
C2 Ce2 B2 101.83(13) 5 34_545
C2 Ce2 B2 101.83(13) 34_545 6_556
C2 Ce2 B2 29.9(2) 6_556 6_556
C2 Ce2 B2 101.83(13) 81 6_556
C2 Ce2 B2 117.2(3) 5 6_556
B2 Ce2 B2 94.61(9) 34_545 6_556
C2 Ce2 B2 117.2(3) 34_545 81
C2 Ce2 B2 101.83(13) 6_556 81
C2 Ce2 B2 29.9(2) 81 81
C2 Ce2 B2 101.83(13) 5 81
B2 Ce2 B2 147.1(3) 34_545 81
B2 Ce2 B2 94.61(9) 6_556 81
C2 Ce2 B2 101.83(13) 34_545 5
C2 Ce2 B2 117.2(3) 6_556 5
C2 Ce2 B2 101.83(13) 81 5
C2 Ce2 B2 29.9(2) 5 5
B2 Ce2 B2 94.61(9) 34_545 5
B2 Ce2 B2 147.1(3) 6_556 5
B2 Ce2 B2 94.61(9) 81 5
C2 Ce2 Ce3 43.67(18) 34_545 33_445
C2 Ce2 Ce3 136.33(18) 6_556 33_445
C2 Ce2 Ce3 43.67(18) 81 33_445
C2 Ce2 Ce3 136.33(18) 5 33_445
B2 Ce2 Ce3 73.53(17) 34_545 33_445
B2 Ce2 Ce3 106.47(17) 6_556 33_445
B2 Ce2 Ce3 73.53(17) 81 33_445
B2 Ce2 Ce3 106.47(17) 5 33_445
C2 Ce2 Ce3 136.33(18) 34_545 5
C2 Ce2 Ce3 43.67(18) 6_556 5
C2 Ce2 Ce3 136.33(18) 81 5
C2 Ce2 Ce3 43.67(18) 5 5
B2 Ce2 Ce3 106.47(17) 34_545 5
B2 Ce2 Ce3 73.53(17) 6_556 5
B2 Ce2 Ce3 106.47(17) 81 5
B2 Ce2 Ce3 73.53(17) 5 5
Ce3 Ce2 Ce3 180.0 33_445 5
C2 Ce2 Ce1 47.378(9) 34_545 51
C2 Ce2 Ce1 147.70(7) 6_556 51
C2 Ce2 Ce1 90.10(12) 81 51
C2 Ce2 Ce1 80.22(16) 5 51
B2 Ce2 Ce1 52.86(7) 34_545 51
B2 Ce2 Ce1 146.85(7) 6_556 51
B2 Ce2 Ce1 109.82(11) 81 51
B2 Ce2 Ce1 55.07(14) 5 51
Ce3 Ce2 Ce1 62.167(4) 33_445 51
Ce3 Ce2 Ce1 117.833(4) 5 51
C2 Ce2 Ce1 147.70(7) 34_545 36
C2 Ce2 Ce1 47.378(9) 6_556 36
C2 Ce2 Ce1 80.22(16) 81 36
C2 Ce2 Ce1 90.10(12) 5 36
B2 Ce2 Ce1 146.85(7) 34_545 36
B2 Ce2 Ce1 52.86(7) 6_556 36
B2 Ce2 Ce1 55.07(14) 81 36
B2 Ce2 Ce1 109.82(11) 5 36
Ce3 Ce2 Ce1 117.833(4) 33_445 36
Ce3 Ce2 Ce1 62.167(4) 5 36
Ce1 Ce2 Ce1 160.170(7) 51 36
C3 Ce3 C3 180.000(1) 73 25_455
C3 Ce3 C2 90.000(1) 73 .
C3 Ce3 C2 90.000(2) 25_455 .
C3 Ce3 C2 90.000(1) 73 49_566
C3 Ce3 C2 90.000(1) 25_455 49_566
C2 Ce3 C2 180.0 . 49_566
C3 Ce3 C2 90.000(1) 73 50_556
C3 Ce3 C2 90.000(1) 25_455 50_556
C2 Ce3 C2 90.000(1) . 50_556
C2 Ce3 C2 90.000(1) 49_566 50_556
C3 Ce3 C2 90.000(1) 73 2_565
C3 Ce3 C2 90.000(1) 25_455 2_565
C2 Ce3 C2 90.000(1) . 2_565
C2 Ce3 C2 90.000(1) 49_566 2_565
C2 Ce3 C2 180.000(1) 50_556 2_565
C3 Ce3 Ce2 90.0 73 57_566
C3 Ce3 Ce2 90.0 25_455 57_566
C2 Ce3 Ce2 135.0 . 57_566
C2 Ce3 Ce2 45.0 49_566 57_566
C2 Ce3 Ce2 45.0 50_556 57_566
C2 Ce3 Ce2 135.000(1) 2_565 57_566
C3 Ce3 Ce2 90.0 73 9
C3 Ce3 Ce2 90.0 25_455 9
C2 Ce3 Ce2 45.0 . 9
C2 Ce3 Ce2 135.0 49_566 9
C2 Ce3 Ce2 135.000(1) 50_556 9
C2 Ce3 Ce2 45.0 2_565 9
Ce2 Ce3 Ce2 180.0 57_566 9
C3 Ce3 Ce2 90.000(1) 73 77
C3 Ce3 Ce2 90.000(1) 25_455 77
C2 Ce3 Ce2 45.0 . 77
C2 Ce3 Ce2 135.000(1) 49_566 77
C2 Ce3 Ce2 45.0 50_556 77
C2 Ce3 Ce2 135.000(1) 2_565 77
Ce2 Ce3 Ce2 90.0 57_566 77
Ce2 Ce3 Ce2 90.0 9 77
C3 Ce3 Ce2 90.000(1) 73 29_455
C3 Ce3 Ce2 90.000(1) 25_455 29_455
C2 Ce3 Ce2 135.0 . 29_455
C2 Ce3 Ce2 45.0 49_566 29_455
C2 Ce3 Ce2 135.0 50_556 29_455
C2 Ce3 Ce2 45.0 2_565 29_455
Ce2 Ce3 Ce2 90.0 57_566 29_455
Ce2 Ce3 Ce2 90.0 9 29_455
Ce2 Ce3 Ce2 180.0 77 29_455
C3 Ce3 Ce1 43.402(5) 73 78
C3 Ce3 Ce1 136.598(5) 25_455 78
C2 Ce3 Ce1 133.403(5) . 78
C2 Ce3 Ce1 46.597(5) 49_566 78
C2 Ce3 Ce1 90.0 50_556 78
C2 Ce3 Ce1 90.0 2_565 78
Ce2 Ce3 Ce1 60.931(3) 57_566 78
Ce2 Ce3 Ce1 119.069(3) 9 78
Ce2 Ce3 Ce1 119.069(3) 77 78
Ce2 Ce3 Ce1 60.931(3) 29_455 78
C3 Ce3 Ce1 136.597(5) 73 30_455
C3 Ce3 Ce1 43.403(5) 25_455 30_455
C2 Ce3 Ce1 46.597(5) . 30_455
C2 Ce3 Ce1 133.403(5) 49_566 30_455
C2 Ce3 Ce1 90.0 50_556 30_455
C2 Ce3 Ce1 90.0 2_565 30_455
Ce2 Ce3 Ce1 119.069(3) 57_566 30_455
Ce2 Ce3 Ce1 60.931(3) 9 30_455
Ce2 Ce3 Ce1 60.931(3) 77 30_455
Ce2 Ce3 Ce1 119.069(3) 29_455 30_455
Ce1 Ce3 Ce1 180.0 78 30_455
B1 Mn1 B1 112.56(14) . 9
B1 Mn1 B1 112.56(14) . 5
B1 Mn1 B1 112.56(14) 9 5
B1 Mn1 B3 106.17(16) . .
B1 Mn1 B3 106.17(16) 9 .
B1 Mn1 B3 106.17(16) 5 .
B1 Mn1 Mn2 175.52(18) . .
B1 Mn1 Mn2 65.55(6) 9 .
B1 Mn1 Mn2 65.55(6) 5 .
B3 Mn1 Mn2 78.31(4) . .
B1 Mn1 Mn2 65.55(6) . 9
B1 Mn1 Mn2 175.52(18) 9 9
B1 Mn1 Mn2 65.55(6) 5 9
B3 Mn1 Mn2 78.31(4) . 9
Mn2 Mn1 Mn2 116.00(3) . 9
B1 Mn1 Mn2 65.55(6) . 5
B1 Mn1 Mn2 65.55(6) 9 5
B1 Mn1 Mn2 175.52(18) 5 5
B3 Mn1 Mn2 78.31(4) . 5
Mn2 Mn1 Mn2 116.00(3) . 5
Mn2 Mn1 Mn2 116.00(3) 9 5
B1 Mn1 Mn1 123.56(9) . 50
B1 Mn1 Mn1 51.44(16) 9 50
B1 Mn1 Mn1 123.56(9) 5 50
B3 Mn1 Mn1 54.7 . 50
Mn2 Mn1 Mn1 58.88(2) . 50
Mn2 Mn1 Mn1 133.04(4) 9 50
Mn2 Mn1 Mn1 58.88(2) 5 50
B1 Mn1 Mn1 51.44(16) . 52
B1 Mn1 Mn1 123.56(9) 9 52
B1 Mn1 Mn1 123.56(9) 5 52
B3 Mn1 Mn1 54.7 . 52
Mn2 Mn1 Mn1 133.04(4) . 52
Mn2 Mn1 Mn1 58.88(2) 9 52
Mn2 Mn1 Mn1 58.88(2) 5 52
Mn1 Mn1 Mn1 90.0 50 52
B1 Mn1 Mn1 123.56(9) . 51
B1 Mn1 Mn1 123.56(9) 9 51
B1 Mn1 Mn1 51.44(16) 5 51
B3 Mn1 Mn1 54.7 . 51
Mn2 Mn1 Mn1 58.88(2) . 51
Mn2 Mn1 Mn1 58.88(2) 9 51
Mn2 Mn1 Mn1 133.04(4) 5 51
Mn1 Mn1 Mn1 90.0 50 51
Mn1 Mn1 Mn1 90.0 52 51
B1 Mn1 Ce1 58.54(12) . .
B1 Mn1 Ce1 113.82(17) 9 .
B1 Mn1 Ce1 58.53(12) 5 .
B3 Mn1 Ce1 140.009(16) . .
Mn2 Mn1 Ce1 118.03(4) . .
Mn2 Mn1 Ce1 61.70(3) 9 .
Mn2 Mn1 Ce1 118.03(4) 5 .
Mn1 Mn1 Ce1 165.257(16) 50 .
Mn1 Mn1 Ce1 100.369(11) 52 .
Mn1 Mn1 Ce1 100.369(11) 51 .
C3 Mn2 Mn1 133.05(4) . 4
C3 Mn2 Mn1 133.05(4) . 50
Mn1 Mn2 Mn1 62.23(5) 4 50
C3 Mn2 Mn1 133.05(4) . 51
Mn1 Mn2 Mn1 62.23(5) 4 51
Mn1 Mn2 Mn1 93.91(9) 50 51
C3 Mn2 Mn1 133.04(4) . .
Mn1 Mn2 Mn1 93.91(9) 4 .
Mn1 Mn2 Mn1 62.23(5) 50 .
Mn1 Mn2 Mn1 62.23(5) 51 .
C3 Mn2 B1 102.95(18) . 6
Mn1 Mn2 B1 48.96(13) 4 6
Mn1 Mn2 B1 48.96(13) 50 6
Mn1 Mn2 B1 110.52(16) 51 6
Mn1 Mn2 B1 110.53(16) . 6
C3 Mn2 B1 102.95(18) . 58
Mn1 Mn2 B1 48.96(13) 4 58
Mn1 Mn2 B1 110.52(16) 50 58
Mn1 Mn2 B1 48.96(13) 51 58
Mn1 Mn2 B1 110.53(16) . 58
B1 Mn2 B1 87.12(8) 6 58
C3 Mn2 B1 102.95(18) . 9
Mn1 Mn2 B1 110.52(16) 4 9
Mn1 Mn2 B1 48.96(13) 50 9
Mn1 Mn2 B1 110.52(16) 51 9
Mn1 Mn2 B1 48.96(13) . 9
B1 Mn2 B1 87.12(8) 6 9
B1 Mn2 B1 154.1(4) 58 9
C3 Mn2 B1 102.95(18) . 5
Mn1 Mn2 B1 110.52(16) 4 5
Mn1 Mn2 B1 110.52(16) 50 5
Mn1 Mn2 B1 48.96(13) 51 5
Mn1 Mn2 B1 48.96(13) . 5
B1 Mn2 B1 154.1(4) 6 5
B1 Mn2 B1 87.12(8) 58 5
B1 Mn2 B1 87.12(8) 9 5
C3 Mn2 Ce1 59.64(3) . 5
Mn1 Mn2 Ce1 167.32(7) 4 5
Mn1 Mn2 Ce1 110.184(14) 50 5
Mn1 Mn2 Ce1 110.184(14) 51 5
Mn1 Mn2 Ce1 73.41(3) . 5
B1 Mn2 Ce1 135.06(9) 6 5
B1 Mn2 Ce1 135.06(9) 58 5
B1 Mn2 Ce1 61.23(13) 9 5
B1 Mn2 Ce1 61.23(13) 5 5
C3 Mn2 Ce1 59.64(3) . 6
Mn1 Mn2 Ce1 73.41(3) 4 6
Mn1 Mn2 Ce1 110.184(14) 50 6
Mn1 Mn2 Ce1 110.184(14) 51 6
Mn1 Mn2 Ce1 167.32(7) . 6
B1 Mn2 Ce1 61.23(13) 6 6
B1 Mn2 Ce1 61.23(13) 58 6
B1 Mn2 Ce1 135.06(9) 9 6
B1 Mn2 Ce1 135.06(9) 5 6
Ce1 Mn2 Ce1 119.27(6) 5 6
B2 C1 B1 180.0(9) . .
B2 C1 Ce1 98.39(19) . .
B1 C1 Ce1 81.61(19) . .
B2 C1 Ce1 98.39(19) . 52
B1 C1 Ce1 81.61(19) . 52
Ce1 C1 Ce1 89.18(6) . 52
B2 C1 Ce1 98.39(19) . 59
B1 C1 Ce1 81.61(19) . 59
Ce1 C1 Ce1 163.2(4) . 59
Ce1 C1 Ce1 88.38(6) 52 59
B2 C1 Ce1 98.39(19) . 9
B1 C1 Ce1 81.61(19) . 9
Ce1 C1 Ce1 88.38(6) . 9
Ce1 C1 Ce1 163.2(4) 52 9
Ce1 C1 Ce1 89.18(6) 59 9
B2 C2 Ce3 180.0(6) . .
B2 C2 Ce2 88.67(18) . 77
Ce3 C2 Ce2 91.33(18) . 77
B2 C2 Ce2 88.67(18) . 9
Ce3 C2 Ce2 91.33(18) . 9
Ce2 C2 Ce2 177.3(4) 77 9
B2 C2 Ce1 87.41(17) . 30_455
Ce3 C2 Ce1 92.59(17) . 30_455
Ce2 C2 Ce1 89.940(12) 77 30_455
Ce2 C2 Ce1 89.940(12) 9 30_455
B2 C2 Ce1 87.41(17) . 77
Ce3 C2 Ce1 92.59(17) . 77
Ce2 C2 Ce1 89.940(12) 77 77
Ce2 C2 Ce1 89.940(12) 9 77
Ce1 C2 Ce1 174.8(3) 30_455 77
Mn2 C3 Ce3 180.0 . 25_544
Mn2 C3 Ce1 82.5(5) . 6
Ce3 C3 Ce1 97.5(5) 25_544 6
Mn2 C3 Ce1 82.5(5) . 5
Ce3 C3 Ce1 97.5(5) 25_544 5
Ce1 C3 Ce1 164.9(9) 6 5
Mn2 C3 Ce1 82.5(5) . 56
Ce3 C3 Ce1 97.5(5) 25_544 56
Ce1 C3 Ce1 89.01(12) 6 56
Ce1 C3 Ce1 89.01(12) 5 56
Mn2 C3 Ce1 82.5(5) . 55
Ce3 C3 Ce1 97.5(5) 25_544 55
Ce1 C3 Ce1 89.01(12) 6 55
Ce1 C3 Ce1 89.01(12) 5 55
Ce1 C3 Ce1 164.9(9) 56 55
Ce1 C4 Ce1 91.108(10) . 81
Ce1 C4 Ce1 180.0 . 73
Ce1 C4 Ce1 88.892(10) 81 73
Ce1 C4 Ce1 88.892(10) . 5
Ce1 C4 Ce1 91.108(10) 81 5
Ce1 C4 Ce1 91.108(10) 73 5
Ce1 C4 Ce1 91.108(10) . 77
Ce1 C4 Ce1 88.892(10) 81 77
Ce1 C4 Ce1 88.892(10) 73 77
Ce1 C4 Ce1 180.000(7) 5 77
Ce1 C4 Ce1 88.892(10) . 9
Ce1 C4 Ce1 180.0 81 9
Ce1 C4 Ce1 91.108(10) 73 9
Ce1 C4 Ce1 88.892(10) 5 9
Ce1 C4 Ce1 91.108(10) 77 9
C1 B1 Mn1 141.43(16) . .
C1 B1 Mn1 141.44(16) . 52
Mn1 B1 Mn1 77.1(3) . 52
C1 B1 Mn2 122.05(18) . 9
Mn1 B1 Mn2 65.49(19) . 9
Mn1 B1 Mn2 65.49(19) 52 9
C1 B1 Mn2 122.05(18) . 5
Mn1 B1 Mn2 65.49(19) . 5
Mn1 B1 Mn2 65.49(19) 52 5
Mn2 B1 Mn2 115.9(4) 9 5
C1 B1 Ce1 67.10(17) . .
Mn1 B1 Ce1 84.08(4) . .
Mn1 B1 Ce1 135.38(19) 52 .
Mn2 B1 Ce1 69.90(3) 9 .
Mn2 B1 Ce1 139.17(7) 5 .
C1 B1 Ce1 67.10(17) . 9
Mn1 B1 Ce1 84.08(4) . 9
Mn1 B1 Ce1 135.38(19) 52 9
Mn2 B1 Ce1 139.17(7) 9 9
Mn2 B1 Ce1 69.90(3) 5 9
Ce1 B1 Ce1 80.94(12) . 9
C1 B1 Ce1 67.10(17) . 52
Mn1 B1 Ce1 135.38(19) . 52
Mn1 B1 Ce1 84.08(4) 52 52
Mn2 B1 Ce1 69.90(3) 9 52
Mn2 B1 Ce1 139.17(7) 5 52
Ce1 B1 Ce1 81.64(12) . 52
Ce1 B1 Ce1 134.2(3) 9 52
C1 B1 Ce1 67.10(17) . 59
Mn1 B1 Ce1 135.38(19) . 59
Mn1 B1 Ce1 84.08(4) 52 59
Mn2 B1 Ce1 139.17(7) 9 59
Mn2 B1 Ce1 69.90(3) 5 59
Ce1 B1 Ce1 134.2(3) . 59
Ce1 B1 Ce1 81.64(12) 9 59
Ce1 B1 Ce1 80.94(12) 52 59
C1 B2 C2 180.0(4) . .
C1 B2 Ce2 118.53(17) . 77
C2 B2 Ce2 61.47(17) . 77
C1 B2 Ce2 118.53(17) . 9
C2 B2 Ce2 61.47(17) . 9
Ce2 B2 Ce2 122.9(3) 77 9
C1 B2 Ce1 115.53(16) . 77
C2 B2 Ce1 64.47(16) . 77
Ce2 B2 Ce1 78.12(14) 77 77
Ce2 B2 Ce1 78.12(14) 9 77
C1 B2 Ce1 115.53(16) . 30_455
C2 B2 Ce1 64.47(16) . 30_455
Ce2 B2 Ce1 78.12(14) 77 30_455
Ce2 B2 Ce1 78.12(14) 9 30_455
Ce1 B2 Ce1 128.9(3) 77 30_455
Mn1 B3 Mn1 109.5 49 52
Mn1 B3 Mn1 70.5 49 4
Mn1 B3 Mn1 180.00(10) 52 4
Mn1 B3 Mn1 70.5 49 2
Mn1 B3 Mn1 70.5 52 2
Mn1 B3 Mn1 109.5 4 2
Mn1 B3 Mn1 109.5 49 50
Mn1 B3 Mn1 109.5 52 50
Mn1 B3 Mn1 70.5 4 50
Mn1 B3 Mn1 180.00(10) 2 50
Mn1 B3 Mn1 70.5 49 3
Mn1 B3 Mn1 70.5 52 3
Mn1 B3 Mn1 109.5 4 3
Mn1 B3 Mn1 109.5 2 3
Mn1 B3 Mn1 70.5 50 3
Mn1 B3 Mn1 109.5 49 51
Mn1 B3 Mn1 109.5 52 51
Mn1 B3 Mn1 70.5 4 51
Mn1 B3 Mn1 70.5 2 51
Mn1 B3 Mn1 109.5 50 51
Mn1 B3 Mn1 180.00(10) 3 51
Mn1 B3 Mn1 180.00(10) 49 .
Mn1 B3 Mn1 70.5 52 .
Mn1 B3 Mn1 109.5 4 .
Mn1 B3 Mn1 109.5 2 .
Mn1 B3 Mn1 70.5 50 .
Mn1 B3 Mn1 109.5 3 .
Mn1 B3 Mn1 70.5 51 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 C4 2.6571(4) .
Ce1 C1 2.6693(13) 5
Ce1 C1 2.6693(13) .
Ce1 C3 2.673(3) 9
Ce1 C2 2.8050(5) 81
Ce1 B1 2.867(4) 5
Ce1 B1 2.867(4) .
Ce1 Mn2 3.0713(9) 9
Ce1 B2 3.105(4) 81
Ce1 Mn1 3.3430(11) .
Ce1 Ce1 3.7212(6) 9
Ce1 Ce1 3.7212(6) 5
Ce2 C2 2.5843(3) 34_545
Ce2 C2 2.5843(3) 6_556
Ce2 C2 2.5843(3) 81
Ce2 C2 2.5843(3) 5
Ce2 B2 2.941(5) 34_545
Ce2 B2 2.941(5) 6_556
Ce2 B2 2.941(5) 81
Ce2 B2 2.941(5) 5
Ce2 Ce3 3.6537(3) 33_445
Ce2 Ce3 3.6537(3) 5
Ce2 Ce1 3.8120(4) 51
Ce2 Ce1 3.8120(4) 36
Ce3 C3 2.45(2) 73
Ce3 C3 2.45(2) 25_455
Ce3 C2 2.524(8) .
Ce3 C2 2.524(8) 49_566
Ce3 C2 2.524(8) 50_556
Ce3 C2 2.524(8) 2_565
Ce3 Ce2 3.6537(3) 57_566
Ce3 Ce2 3.6537(3) 9
Ce3 Ce2 3.6537(3) 77
Ce3 Ce2 3.6537(3) 29_455
Ce3 Ce1 3.8568(4) 78
Ce3 Ce1 3.8568(4) 30_455
Mn1 B1 2.041(7) .
Mn1 B1 2.041(7) 9
Mn1 B1 2.041(7) 5
Mn1 B3 2.2037(14) .
Mn1 Mn2 2.4620(12) .
Mn1 Mn2 2.4620(12) 9
Mn1 Mn2 2.4620(12) 5
Mn1 Mn1 2.5445(16) 50
Mn1 Mn1 2.5445(16) 52
Mn1 Mn1 2.5445(16) 51
Mn2 C3 1.90(2) .
Mn2 Mn1 2.4620(12) 4
Mn2 Mn1 2.4620(12) 50
Mn2 Mn1 2.4620(12) 51
Mn2 B1 2.463(5) 6
Mn2 B1 2.463(5) 58
Mn2 B1 2.463(5) 9
Mn2 B1 2.463(5) 5
Mn2 Ce1 3.0714(9) 5
Mn2 Ce1 3.0714(9) 6
C1 B2 1.446(13) .
C1 B1 1.505(12) .
C1 Ce1 2.6693(13) 52
C1 Ce1 2.6693(13) 59
C1 Ce1 2.6693(13) 9
C2 B2 1.465(12) .
C2 Ce2 2.5843(3) 77
C2 Ce2 2.5843(3) 9
C2 Ce1 2.8050(5) 30_455
C2 Ce1 2.8050(5) 77
C3 Ce3 2.45(2) 25_544
C3 Ce1 2.673(3) 6
C3 Ce1 2.673(3) 5
C3 Ce1 2.673(3) 56
C3 Ce1 2.673(3) 55
C4 Ce1 2.6572(4) 81
C4 Ce1 2.6572(4) 73
C4 Ce1 2.6572(4) 5
C4 Ce1 2.6572(4) 77
C4 Ce1 2.6572(4) 9
B1 Mn1 2.041(7) 52
B1 Mn2 2.463(5) 9
B1 Mn2 2.463(5) 5
B1 Ce1 2.867(4) 9
B1 Ce1 2.867(4) 52
B1 Ce1 2.867(4) 59
B2 Ce2 2.941(5) 77
B2 Ce2 2.941(5) 9
B2 Ce1 3.105(4) 77
B2 Ce1 3.105(4) 30_455
B3 Mn1 2.2036(14) 49
B3 Mn1 2.2036(14) 52
B3 Mn1 2.2036(14) 4
B3 Mn1 2.2036(14) 2
B3 Mn1 2.2036(14) 50
B3 Mn1 2.2036(14) 3
B3 Mn1 2.2036(14) 51
