#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:32:36 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178953 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/82/4118290.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_4118290
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 B18 Ce33 Fe13'
_chemical_formula_weight         5952.93
_chemical_name_common            'cerium iron 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                   14.246(8)
_cell_length_b                   14.246(8)
_cell_length_c                   14.246(8)
_cell_measurement_temperature    150(2)
_cell_volume                     2891(3)
_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 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0091
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15157
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    28.510
_exptl_absorpt_correction_T_max  0.565
_exptl_absorpt_correction_T_min  0.265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    6.837
_exptl_crystal_description       cube-like
_exptl_crystal_F_000             5092
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       0.000141(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.360
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         388
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.360
_refine_ls_R_factor_all          0.0143
_refine_ls_R_factor_gt           0.0142
_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)+(0.0000P)²+48.1623P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0285
_refine_ls_wR_factor_ref         0.0285
_reflns_number_gt                385
_reflns_number_total             388
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja303370j_si_002_4.cif
_cod_data_source_block           ce33fe13b18c34
_cod_database_code               4118290
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 0.126380(14) 0.126380(14) 0.30929(2) 0.00538(11) Uani 1 2 d S
Ce2 Ce 0.2500 0.0000 0.5000 0.00572(14) Uani 1 8 d S
Ce3 Ce 0.5000 0.0000 0.0000 0.00436(17) Uani 1 16 d S
Fe1 Fe 0.12800(5) 0.0000 0.12800(5) 0.0056(2) Uani 1 4 d S
Fe2 Fe 0.0000 0.0000 0.0000 0.0130(9) Uani 1 48 d S
C1 C 0.0000 0.2246(4) 0.2246(4) 0.0076(14) Uani 1 4 d S
C2 C 0.0000 0.3735(4) 0.3735(4) 0.0091(15) Uani 1 4 d S
C3 C 0.3297(10) 0.0000 0.0000 0.017(3) Uani 1 8 d S
C4 C 0.2500 0.2500 0.2500 0.011(3) Uani 1 12 d S
B1 B 0.0000 0.2991(4) 0.2991(4) 0.0051(15) Uani 1 4 d S
B2 B 0.2188(9) 0.0000 0.0000 0.008(2) Uani 1 8 d S
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'
Fe Fe 0.3463 0.8444 '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
C3 Ce1 C1 86.79(16) 9 .
C3 Ce1 C1 86.79(16) 9 5
C1 Ce1 C1 122.6(3) . 5
C3 Ce1 C4 167.8(3) 9 .
C1 Ce1 C4 87.35(4) . .
C1 Ce1 C4 87.35(4) 5 .
C3 Ce1 C2 83.5(3) 9 81
C1 Ce1 C2 117.87(14) . 81
C1 Ce1 C2 117.87(14) 5 81
C4 Ce1 C2 108.69(17) . 81
C3 Ce1 B2 33.4(4) 9 9
C1 Ce1 B2 72.00(16) . 9
C1 Ce1 B2 72.00(16) 5 9
C4 Ce1 B2 134.4(2) . 9
C2 Ce1 B2 116.9(3) 81 9
C3 Ce1 B1 99.06(6) 9 5
C1 Ce1 B1 149.37(18) . 5
C1 Ce1 B1 29.4(2) 5 5
C4 Ce1 B1 80.79(3) . 5
C2 Ce1 B1 92.71(12) 81 5
B2 Ce1 B1 96.61(12) 9 5
C3 Ce1 B1 99.06(6) 9 .
C1 Ce1 B1 29.4(2) . .
C1 Ce1 B1 149.37(18) 5 .
C4 Ce1 B1 80.79(3) . .
C2 Ce1 B1 92.71(12) 81 .
B2 Ce1 B1 96.61(12) 9 .
B1 Ce1 B1 161.56(6) 5 .
C3 Ce1 B1 112.4(3) 9 81
C1 Ce1 B1 117.53(17) . 81
C1 Ce1 B1 117.53(17) 5 81
C4 Ce1 B1 79.82(14) . 81
C2 Ce1 B1 28.9(2) 81 81
B2 Ce1 B1 145.8(3) 9 81
B1 Ce1 B1 88.14(12) 5 81
B1 Ce1 B1 88.14(12) . 81
C3 Ce1 Fe1 72.3(3) 9 9
C1 Ce1 Fe1 38.14(17) . 9
C1 Ce1 Fe1 86.10(17) 5 9
C4 Ce1 Fe1 96.579(9) . 9
C2 Ce1 Fe1 145.14(12) 81 9
B2 Ce1 Fe1 43.40(19) 9 9
B1 Ce1 Fe1 115.24(14) 5 9
B1 Ce1 Fe1 67.54(14) . 9
B1 Ce1 Fe1 155.65(2) 81 9
C3 Ce1 Fe1 72.3(3) 9 .
C1 Ce1 Fe1 86.10(17) . .
C1 Ce1 Fe1 38.14(17) 5 .
C4 Ce1 Fe1 96.580(9) . .
C2 Ce1 Fe1 145.14(12) 81 .
B2 Ce1 Fe1 43.40(19) 9 .
B1 Ce1 Fe1 67.54(14) 5 .
B1 Ce1 Fe1 115.24(14) . .
B1 Ce1 Fe1 155.65(2) 81 .
Fe1 Ce1 Fe1 48.35(3) 9 .
C3 Ce1 Ce1 45.37(3) 9 52
C1 Ce1 Ce1 45.741(11) . 52
C1 Ce1 Ce1 122.86(14) 5 52
C4 Ce1 Ce1 132.040(2) . 52
C2 Ce1 Ce1 90.03(12) 81 52
B2 Ce1 Ce1 50.88(10) 9 52
B1 Ce1 Ce1 143.72(8) 5 52
B1 Ce1 Ce1 53.86(6) . 52
B1 Ce1 Ce1 109.99(9) 81 52
Fe1 Ce1 Ce1 55.120(9) 9 52
Fe1 Ce1 Ce1 90.420(15) . 52
C2 Ce2 C2 119.2(2) 34_545 6_556
C2 Ce2 C2 91.3(4) 34_545 81
C2 Ce2 C2 119.2(2) 6_556 81
C2 Ce2 C2 119.2(2) 34_545 5
C2 Ce2 C2 91.3(4) 6_556 5
C2 Ce2 C2 119.2(2) 81 5
C2 Ce2 B1 30.6(2) 34_545 34_545
C2 Ce2 B1 99.55(11) 6_556 34_545
C2 Ce2 B1 121.9(2) 81 34_545
C2 Ce2 B1 99.55(11) 5 34_545
C2 Ce2 B1 99.55(11) 34_545 6_556
C2 Ce2 B1 30.6(2) 6_556 6_556
C2 Ce2 B1 99.55(11) 81 6_556
C2 Ce2 B1 121.9(2) 5 6_556
B1 Ce2 B1 93.24(7) 34_545 6_556
C2 Ce2 B1 121.9(2) 34_545 81
C2 Ce2 B1 99.55(11) 6_556 81
C2 Ce2 B1 30.6(2) 81 81
C2 Ce2 B1 99.55(11) 5 81
B1 Ce2 B1 152.5(3) 34_545 81
B1 Ce2 B1 93.24(7) 6_556 81
C2 Ce2 B1 99.55(11) 34_545 5
C2 Ce2 B1 121.9(2) 6_556 5
C2 Ce2 B1 99.55(11) 81 5
C2 Ce2 B1 30.6(2) 5 5
B1 Ce2 B1 93.24(7) 34_545 5
B1 Ce2 B1 152.5(3) 6_556 5
B1 Ce2 B1 93.24(7) 81 5
C2 Ce2 Ce3 45.67(18) 34_545 9
C2 Ce2 Ce3 134.33(18) 6_556 9
C2 Ce2 Ce3 45.67(18) 81 9
C2 Ce2 Ce3 134.33(18) 5 9
B1 Ce2 Ce3 76.26(15) 34_545 9
B1 Ce2 Ce3 103.74(15) 6_556 9
B1 Ce2 Ce3 76.26(15) 81 9
B1 Ce2 Ce3 103.74(15) 5 9
C2 Ce2 Ce3 134.33(18) 34_545 29_545
C2 Ce2 Ce3 45.67(18) 6_556 29_545
C2 Ce2 Ce3 134.33(18) 81 29_545
C2 Ce2 Ce3 45.67(18) 5 29_545
B1 Ce2 Ce3 103.74(15) 34_545 29_545
B1 Ce2 Ce3 76.26(15) 6_556 29_545
B1 Ce2 Ce3 103.74(15) 81 29_545
B1 Ce2 Ce3 76.26(15) 5 29_545
Ce3 Ce2 Ce3 180.0 9 29_545
C2 Ce2 Ce1 148.96(6) 34_545 36
C2 Ce2 Ce1 47.170(3) 6_556 36
C2 Ce2 Ce1 78.90(16) 81 36
C2 Ce2 Ce1 90.89(12) 5 36
B1 Ce2 Ce1 145.62(7) 34_545 36
B1 Ce2 Ce1 54.20(6) 6_556 36
B1 Ce2 Ce1 53.17(12) 81 36
B1 Ce2 Ce1 111.05(9) 5 36
Ce3 Ce2 Ce1 118.384(4) 9 36
Ce3 Ce2 Ce1 61.616(4) 29_545 36
C2 Ce2 Ce1 47.170(3) 34_545 51
C2 Ce2 Ce1 148.96(6) 6_556 51
C2 Ce2 Ce1 90.89(12) 81 51
C2 Ce2 Ce1 78.90(16) 5 51
B1 Ce2 Ce1 54.20(6) 34_545 51
B1 Ce2 Ce1 145.62(7) 6_556 51
B1 Ce2 Ce1 111.05(9) 81 51
B1 Ce2 Ce1 53.17(12) 5 51
Ce3 Ce2 Ce1 61.616(4) 9 51
Ce3 Ce2 Ce1 118.384(4) 29_545 51
Ce1 Ce2 Ce1 159.851(7) 36 51
C3 Ce3 C3 180.0 49_655 .
C3 Ce3 C2 90.0 49_655 73
C3 Ce3 C2 90.0 . 73
C3 Ce3 C2 90.0 49_655 25_544
C3 Ce3 C2 90.0 . 25_544
C2 Ce3 C2 180.0(4) 73 25_544
C3 Ce3 C2 90.0 49_655 74_545
C3 Ce3 C2 90.0 . 74_545
C2 Ce3 C2 90.0 73 74_545
C2 Ce3 C2 90.0 25_544 74_545
C3 Ce3 C2 90.0 49_655 26_554
C3 Ce3 C2 90.0 . 26_554
C2 Ce3 C2 90.0 73 26_554
C2 Ce3 C2 90.0 25_544 26_554
C2 Ce3 C2 180.0(4) 74_545 26_554
C3 Ce3 Ce2 90.0 49_655 81
C3 Ce3 Ce2 90.0 . 81
C2 Ce3 Ce2 45.0 73 81
C2 Ce3 Ce2 135.0 25_544 81
C2 Ce3 Ce2 45.0 74_545 81
C2 Ce3 Ce2 135.0 26_554 81
C3 Ce3 Ce2 90.0 49_655 33_544
C3 Ce3 Ce2 90.0 . 33_544
C2 Ce3 Ce2 135.0 73 33_544
C2 Ce3 Ce2 45.0 25_544 33_544
C2 Ce3 Ce2 135.0 74_545 33_544
C2 Ce3 Ce2 45.0 26_554 33_544
Ce2 Ce3 Ce2 180.0 81 33_544
C3 Ce3 Ce2 90.0 49_655 53_655
C3 Ce3 Ce2 90.0 . 53_655
C2 Ce3 Ce2 135.0 73 53_655
C2 Ce3 Ce2 45.0 25_544 53_655
C2 Ce3 Ce2 45.0 74_545 53_655
C2 Ce3 Ce2 135.0 26_554 53_655
Ce2 Ce3 Ce2 90.0 81 53_655
Ce2 Ce3 Ce2 90.0 33_544 53_655
C3 Ce3 Ce2 90.0 49_655 5
C3 Ce3 Ce2 90.0 . 5
C2 Ce3 Ce2 45.0 73 5
C2 Ce3 Ce2 135.0 25_544 5
C2 Ce3 Ce2 135.0 74_545 5
C2 Ce3 Ce2 45.0 26_554 5
Ce2 Ce3 Ce2 90.0 81 5
Ce2 Ce3 Ce2 90.0 33_544 5
Ce2 Ce3 Ce2 180.0 53_655 5
C3 Ce3 Ce1 43.142(4) 49_655 54_655
C3 Ce3 Ce1 136.858(4) . 54_655
C2 Ce3 Ce1 46.858(4) 73 54_655
C2 Ce3 Ce1 133.142(4) 25_544 54_655
C2 Ce3 Ce1 90.0 74_545 54_655
C2 Ce3 Ce1 90.0 26_554 54_655
Ce2 Ce3 Ce1 61.084(3) 81 54_655
Ce2 Ce3 Ce1 118.916(3) 33_544 54_655
Ce2 Ce3 Ce1 118.916(3) 53_655 54_655
Ce2 Ce3 Ce1 61.084(3) 5 54_655
C3 Ce3 Ce1 136.858(4) 49_655 6
C3 Ce3 Ce1 43.142(4) . 6
C2 Ce3 Ce1 133.142(4) 73 6
C2 Ce3 Ce1 46.858(4) 25_544 6
C2 Ce3 Ce1 90.0 74_545 6
C2 Ce3 Ce1 90.0 26_554 6
Ce2 Ce3 Ce1 118.916(3) 81 6
Ce2 Ce3 Ce1 61.084(3) 33_544 6
Ce2 Ce3 Ce1 61.084(3) 53_655 6
Ce2 Ce3 Ce1 118.916(3) 5 6
Ce1 Ce3 Ce1 180.000(8) 54_655 6
C1 Fe1 B2 99.6(3) 5 9
C1 Fe1 B2 99.6(3) 5 .
B2 Fe1 B2 160.7(5) 9 .
C1 Fe1 Fe2 180.0(2) 5 .
B2 Fe1 Fe2 80.4(3) 9 .
B2 Fe1 Fe2 80.4(3) . .
C1 Fe1 Fe1 120.0 5 58
B2 Fe1 Fe1 54.78(14) 9 58
B2 Fe1 Fe1 114.16(17) . 58
Fe2 Fe1 Fe1 60.0 . 58
C1 Fe1 Fe1 120.0 5 6
B2 Fe1 Fe1 114.16(17) 9 6
B2 Fe1 Fe1 54.78(14) . 6
Fe2 Fe1 Fe1 60.0 . 6
Fe1 Fe1 Fe1 60.0 58 6
C1 Fe1 Fe1 120.0 5 9
B2 Fe1 Fe1 54.78(14) 9 9
B2 Fe1 Fe1 114.16(17) . 9
Fe2 Fe1 Fe1 60.0 . 9
Fe1 Fe1 Fe1 90.0 58 9
Fe1 Fe1 Fe1 120.0 6 9
C1 Fe1 Fe1 120.0 5 5
B2 Fe1 Fe1 114.16(17) 9 5
B2 Fe1 Fe1 54.78(14) . 5
Fe2 Fe1 Fe1 60.0 . 5
Fe1 Fe1 Fe1 120.0 58 5
Fe1 Fe1 Fe1 90.0 6 5
Fe1 Fe1 Fe1 60.0 9 5
C1 Fe1 Ce1 54.909(17) 5 .
B2 Fe1 Ce1 61.3(2) 9 .
B2 Fe1 Ce1 132.32(17) . .
Fe2 Fe1 Ce1 125.091(16) . .
Fe1 Fe1 Ce1 113.527(8) 58 .
Fe1 Fe1 Ce1 169.872(8) 6 .
Fe1 Fe1 Ce1 65.824(16) 9 .
Fe1 Fe1 Ce1 100.119(9) 5 .
C1 Fe1 Ce1 54.909(17) 5 5
B2 Fe1 Ce1 132.32(17) 9 5
B2 Fe1 Ce1 61.3(2) . 5
Fe2 Fe1 Ce1 125.091(16) . 5
Fe1 Fe1 Ce1 169.872(8) 58 5
Fe1 Fe1 Ce1 113.527(8) 6 5
Fe1 Fe1 Ce1 100.119(9) 9 5
Fe1 Fe1 Ce1 65.824(16) 5 5
Ce1 Fe1 Ce1 71.64(2) . 5
C1 Fe1 Ce1 54.909(17) 5 51
B2 Fe1 Ce1 61.3(2) 9 51
B2 Fe1 Ce1 132.32(17) . 51
Fe2 Fe1 Ce1 125.091(16) . 51
Fe1 Fe1 Ce1 65.824(16) 58 51
Fe1 Fe1 Ce1 100.119(9) 6 51
Fe1 Fe1 Ce1 113.527(8) 9 51
Fe1 Fe1 Ce1 169.872(8) 5 51
Ce1 Fe1 Ce1 69.760(18) . 51
Ce1 Fe1 Ce1 109.82(3) 5 51
C1 Fe1 Ce1 54.909(17) 5 56
B2 Fe1 Ce1 132.32(17) 9 56
B2 Fe1 Ce1 61.3(2) . 56
Fe2 Fe1 Ce1 125.091(16) . 56
Fe1 Fe1 Ce1 100.119(9) 58 56
Fe1 Fe1 Ce1 65.824(16) 6 56
Fe1 Fe1 Ce1 169.872(8) 9 56
Fe1 Fe1 Ce1 113.527(8) 5 56
Ce1 Fe1 Ce1 109.82(3) . 56
Ce1 Fe1 Ce1 69.760(18) 5 56
Ce1 Fe1 Ce1 71.64(2) 51 56
Fe1 Fe2 Fe1 120.0 . 57
Fe1 Fe2 Fe1 180.00(5) . 49
Fe1 Fe2 Fe1 60.0 57 49
Fe1 Fe2 Fe1 60.0 . 9
Fe1 Fe2 Fe1 180.00(5) 57 9
Fe1 Fe2 Fe1 120.0 49 9
Fe1 Fe2 Fe1 120.0 . 53
Fe1 Fe2 Fe1 60.0 57 53
Fe1 Fe2 Fe1 60.0 49 53
Fe1 Fe2 Fe1 120.0 9 53
Fe1 Fe2 Fe1 60.0 . 5
Fe1 Fe2 Fe1 120.0 57 5
Fe1 Fe2 Fe1 120.0 49 5
Fe1 Fe2 Fe1 60.0 9 5
Fe1 Fe2 Fe1 180.00(5) 53 5
Fe1 Fe2 Fe1 90.0 . 2
Fe1 Fe2 Fe1 120.0 57 2
Fe1 Fe2 Fe1 90.0 49 2
Fe1 Fe2 Fe1 60.0 9 2
Fe1 Fe2 Fe1 60.0 53 2
Fe1 Fe2 Fe1 120.0 5 2
Fe1 Fe2 Fe1 90.0 . 50
Fe1 Fe2 Fe1 60.0 57 50
Fe1 Fe2 Fe1 90.0 49 50
Fe1 Fe2 Fe1 120.0 9 50
Fe1 Fe2 Fe1 120.0 53 50
Fe1 Fe2 Fe1 60.0 5 50
Fe1 Fe2 Fe1 180.00(5) 2 50
Fe1 Fe2 Fe1 60.0 . 58
Fe1 Fe2 Fe1 90.0 57 58
Fe1 Fe2 Fe1 120.0 49 58
Fe1 Fe2 Fe1 90.0 9 58
Fe1 Fe2 Fe1 60.0 53 58
Fe1 Fe2 Fe1 120.0 5 58
Fe1 Fe2 Fe1 60.0 2 58
Fe1 Fe2 Fe1 120.0 50 58
Fe1 Fe2 Fe1 120.0 . 54
Fe1 Fe2 Fe1 120.0 57 54
Fe1 Fe2 Fe1 60.0 49 54
Fe1 Fe2 Fe1 60.0 9 54
Fe1 Fe2 Fe1 90.0 53 54
Fe1 Fe2 Fe1 90.0 5 54
Fe1 Fe2 Fe1 60.0 2 54
Fe1 Fe2 Fe1 120.0 50 54
Fe1 Fe2 Fe1 120.0 58 54
Fe1 Fe2 Fe1 60.0 . 6
Fe1 Fe2 Fe1 60.0 57 6
Fe1 Fe2 Fe1 120.0 49 6
Fe1 Fe2 Fe1 120.0 9 6
Fe1 Fe2 Fe1 90.0 53 6
Fe1 Fe2 Fe1 90.0 5 6
Fe1 Fe2 Fe1 120.0 2 6
Fe1 Fe2 Fe1 60.0 50 6
Fe1 Fe2 Fe1 60.0 58 6
Fe1 Fe2 Fe1 180.00(5) 54 6
Fe1 Fe2 Fe1 120.0 . 10
Fe1 Fe2 Fe1 90.0 57 10
Fe1 Fe2 Fe1 60.0 49 10
Fe1 Fe2 Fe1 90.0 9 10
Fe1 Fe2 Fe1 120.0 53 10
Fe1 Fe2 Fe1 60.0 5 10
Fe1 Fe2 Fe1 120.0 2 10
Fe1 Fe2 Fe1 60.0 50 10
Fe1 Fe2 Fe1 180.00(5) 58 10
Fe1 Fe2 Fe1 60.0 54 10
Fe1 Fe2 Fe1 120.0 6 10
B1 C1 Fe1 180.0(6) . 9
B1 C1 Ce1 93.05(17) . .
Fe1 C1 Ce1 86.95(17) 9 .
B1 C1 Ce1 93.05(17) . 52
Fe1 C1 Ce1 86.95(17) 9 52
Ce1 C1 Ce1 88.52(2) . 52
B1 C1 Ce1 93.05(17) . 59
Fe1 C1 Ce1 86.95(17) 9 59
Ce1 C1 Ce1 173.9(3) . 59
Ce1 C1 Ce1 91.16(2) 52 59
B1 C1 Ce1 93.05(17) . 9
Fe1 C1 Ce1 86.95(17) 9 9
Ce1 C1 Ce1 91.16(2) . 9
Ce1 C1 Ce1 173.9(3) 52 9
Ce1 C1 Ce1 88.52(2) 59 9
B1 C2 Ce2 90.67(18) . 9
B1 C2 Ce2 90.67(18) . 77
Ce2 C2 Ce2 178.7(4) 9 77
B1 C2 Ce3 180.0(6) . 25_455
Ce2 C2 Ce3 89.33(18) 9 25_455
Ce2 C2 Ce3 89.33(18) 77 25_455
B1 C2 Ce1 90.04(17) . 30_455
Ce2 C2 Ce1 90.000(2) 9 30_455
Ce2 C2 Ce1 90.000(2) 77 30_455
Ce3 C2 Ce1 89.96(17) 25_455 30_455
B1 C2 Ce1 90.04(17) . 77
Ce2 C2 Ce1 90.000(2) 9 77
Ce2 C2 Ce1 90.000(2) 77 77
Ce3 C2 Ce1 89.96(17) 25_455 77
Ce1 C2 Ce1 179.9(4) 30_455 77
B2 C3 Ce3 180.0 . .
B2 C3 Ce1 83.5(3) . 6
Ce3 C3 Ce1 96.5(3) . 6
B2 C3 Ce1 83.5(3) . 5
Ce3 C3 Ce1 96.5(3) . 5
Ce1 C3 Ce1 167.0(6) 6 5
B2 C3 Ce1 83.5(3) . 55
Ce3 C3 Ce1 96.5(3) . 55
Ce1 C3 Ce1 89.26(7) 6 55
Ce1 C3 Ce1 89.26(7) 5 55
B2 C3 Ce1 83.5(3) . 56
Ce3 C3 Ce1 96.5(3) . 56
Ce1 C3 Ce1 89.26(7) 6 56
Ce1 C3 Ce1 89.26(7) 5 56
Ce1 C3 Ce1 167.0(6) 55 56
Ce1 C4 Ce1 180.0 81 9
Ce1 C4 Ce1 88.952(9) 81 73
Ce1 C4 Ce1 91.048(9) 9 73
Ce1 C4 Ce1 91.048(9) 81 5
Ce1 C4 Ce1 88.952(9) 9 5
Ce1 C4 Ce1 91.048(9) 73 5
Ce1 C4 Ce1 88.952(9) 81 77
Ce1 C4 Ce1 91.048(9) 9 77
Ce1 C4 Ce1 88.952(9) 73 77
Ce1 C4 Ce1 180.000(7) 5 77
Ce1 C4 Ce1 91.048(9) 81 .
Ce1 C4 Ce1 88.952(9) 9 .
Ce1 C4 Ce1 180.0 73 .
Ce1 C4 Ce1 88.952(9) 5 .
Ce1 C4 Ce1 91.048(9) 77 .
C2 B1 C1 180.0(7) . .
C2 B1 Ce2 58.74(14) . 77
C1 B1 Ce2 121.26(14) . 77
C2 B1 Ce2 58.74(14) . 9
C1 B1 Ce2 121.26(14) . 9
Ce2 B1 Ce2 117.5(3) 77 9
C2 B1 Ce1 122.45(14) . 52
C1 B1 Ce1 57.55(14) . 52
Ce2 B1 Ce1 76.256(8) 77 52
Ce2 B1 Ce1 142.594(11) 9 52
C2 B1 Ce1 122.45(14) . 59
C1 B1 Ce1 57.55(14) . 59
Ce2 B1 Ce1 142.594(11) 77 59
Ce2 B1 Ce1 76.256(8) 9 59
Ce1 B1 Ce1 74.25(13) 52 59
C2 B1 Ce1 122.45(14) . 9
C1 B1 Ce1 57.55(14) . 9
Ce2 B1 Ce1 142.594(11) 77 9
Ce2 B1 Ce1 76.256(8) 9 9
Ce1 B1 Ce1 115.1(3) 52 9
Ce1 B1 Ce1 72.28(13) 59 9
C2 B1 Ce1 122.45(14) . .
C1 B1 Ce1 57.55(14) . .
Ce2 B1 Ce1 76.256(8) 77 .
Ce2 B1 Ce1 142.594(11) 9 .
Ce1 B1 Ce1 72.28(13) 52 .
Ce1 B1 Ce1 115.1(3) 59 .
Ce1 B1 Ce1 74.25(13) 9 .
C2 B1 Ce1 61.08(14) . 77
C1 B1 Ce1 118.92(14) . 77
Ce2 B1 Ce1 75.47(13) 77 77
Ce2 B1 Ce1 75.47(13) 9 77
Ce1 B1 Ce1 140.87(2) 52 77
Ce1 B1 Ce1 140.87(2) 59 77
Ce1 B1 Ce1 75.117(10) 9 77
Ce1 B1 Ce1 75.118(10) . 77
C2 B1 Ce1 61.08(14) . 30_455
C1 B1 Ce1 118.92(14) . 30_455
Ce2 B1 Ce1 75.47(13) 77 30_455
Ce2 B1 Ce1 75.47(13) 9 30_455
Ce1 B1 Ce1 75.117(10) 52 30_455
Ce1 B1 Ce1 75.117(10) 59 30_455
Ce1 B1 Ce1 140.87(2) 9 30_455
Ce1 B1 Ce1 140.87(2) . 30_455
Ce1 B1 Ce1 122.2(3) 77 30_455
C3 B2 Fe1 125.4(3) . .
C3 B2 Fe1 125.4(3) . 50
Fe1 B2 Fe1 109.3(5) . 50
C3 B2 Fe1 125.4(3) . 6
Fe1 B2 Fe1 70.4(3) . 6
Fe1 B2 Fe1 70.4(3) 50 6
C3 B2 Fe1 125.4(3) . 5
Fe1 B2 Fe1 70.4(3) . 5
Fe1 B2 Fe1 70.4(3) 50 5
Fe1 B2 Fe1 109.3(5) 6 5
C3 B2 Ce1 63.2(2) . 5
Fe1 B2 Ce1 75.33(3) . 5
Fe1 B2 Ce1 140.88(9) 50 5
Fe1 B2 Ce1 140.88(9) 6 5
Fe1 B2 Ce1 75.33(3) 5 5
C3 B2 Ce1 63.2(2) . 6
Fe1 B2 Ce1 140.88(9) . 6
Fe1 B2 Ce1 75.33(3) 50 6
Fe1 B2 Ce1 75.33(3) 6 6
Fe1 B2 Ce1 140.88(9) 5 6
Ce1 B2 Ce1 126.3(5) 5 6
C3 B2 Ce1 63.2(2) . 56
Fe1 B2 Ce1 75.33(3) . 56
Fe1 B2 Ce1 140.88(9) 50 56
Fe1 B2 Ce1 75.33(3) 6 56
Fe1 B2 Ce1 140.88(9) 5 56
Ce1 B2 Ce1 78.23(19) 5 56
Ce1 B2 Ce1 78.23(19) 6 56
C3 B2 Ce1 63.2(2) . 55
Fe1 B2 Ce1 140.88(9) . 55
Fe1 B2 Ce1 75.33(3) 50 55
Fe1 B2 Ce1 140.88(9) 6 55
Fe1 B2 Ce1 75.33(3) 5 55
Ce1 B2 Ce1 78.23(19) 5 55
Ce1 B2 Ce1 78.23(19) 6 55
Ce1 B2 Ce1 126.3(5) 56 55
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 C3 2.563(2) 9
Ce1 C1 2.5798(15) .
Ce1 C1 2.5798(15) 5
Ce1 C4 2.6300(15) .
Ce1 C2 2.7170(15) 81
Ce1 B2 2.854(6) 9
Ce1 B1 3.053(5) 5
Ce1 B1 3.053(5) .
Ce1 B1 3.104(5) 81
Ce1 Fe1 3.1484(18) 9
Ce1 Fe1 3.1484(18) .
Ce1 Ce1 3.601(2) 52
Ce2 C2 2.5186(14) 34_545
Ce2 C2 2.5186(14) 6_556
Ce2 C2 2.5186(14) 81
Ce2 C2 2.5186(14) 5
Ce2 B1 2.946(5) 34_545
Ce2 B1 2.946(5) 6_556
Ce2 B1 2.946(5) 81
Ce2 B1 2.946(5) 5
Ce2 Ce3 3.5616(19) 9
Ce2 Ce3 3.5616(19) 29_545
Ce2 Ce1 3.705(2) 36
Ce2 Ce1 3.705(2) 51
Ce3 C3 2.426(14) 49_655
Ce3 C3 2.426(14) .
Ce3 C2 2.548(8) 73
Ce3 C2 2.548(8) 25_544
Ce3 C2 2.548(8) 74_545
Ce3 C2 2.548(8) 26_554
Ce3 Ce2 3.5616(19) 81
Ce3 Ce2 3.5616(19) 33_544
Ce3 Ce2 3.5616(19) 53_655
Ce3 Ce2 3.5616(19) 5
Ce3 Ce1 3.724(2) 54_655
Ce3 Ce1 3.724(2) 6
Fe1 C1 1.947(8) 5
Fe1 B2 2.236(8) 9
Fe1 B2 2.236(8) .
Fe1 Fe2 2.5788(18) .
Fe1 Fe1 2.5788(18) 58
Fe1 Fe1 2.5788(18) 6
Fe1 Fe1 2.5788(18) 9
Fe1 Fe1 2.5788(18) 5
Fe1 Ce1 3.1484(18) 5
Fe1 Ce1 3.1484(18) 51
Fe1 Ce1 3.1484(18) 56
Fe2 Fe1 2.5788(18) 57
Fe2 Fe1 2.5788(18) 49
Fe2 Fe1 2.5788(18) 9
Fe2 Fe1 2.5788(18) 53
Fe2 Fe1 2.5788(18) 5
Fe2 Fe1 2.5788(18) 2
Fe2 Fe1 2.5788(18) 50
Fe2 Fe1 2.5788(18) 58
Fe2 Fe1 2.5788(18) 54
Fe2 Fe1 2.5788(18) 6
Fe2 Fe1 2.5788(18) 10
C1 B1 1.501(11) .
C1 Fe1 1.947(8) 9
C1 Ce1 2.5798(15) 52
C1 Ce1 2.5798(15) 59
C1 Ce1 2.5798(15) 9
C2 B1 1.499(11) .
C2 Ce2 2.5186(14) 9
C2 Ce2 2.5186(14) 77
C2 Ce3 2.548(8) 25_455
C2 Ce1 2.7170(15) 30_455
C2 Ce1 2.7170(15) 77
C3 B2 1.579(19) .
C3 Ce1 2.563(2) 6
C3 Ce1 2.563(2) 5
C3 Ce1 2.563(2) 55
C3 Ce1 2.563(2) 56
C4 Ce1 2.6299(14) 81
C4 Ce1 2.6299(15) 9
C4 Ce1 2.6299(14) 73
C4 Ce1 2.6299(15) 5
C4 Ce1 2.6299(14) 77
B1 Ce2 2.946(5) 77
B1 Ce2 2.946(5) 9
B1 Ce1 3.053(5) 52
B1 Ce1 3.053(5) 59
B1 Ce1 3.053(5) 9
B1 Ce1 3.104(5) 77
B1 Ce1 3.104(5) 30_455
B2 Fe1 2.236(8) 50
B2 Fe1 2.236(8) 6
B2 Fe1 2.236(8) 5
B2 Ce1 2.854(6) 5
B2 Ce1 2.854(6) 6
B2 Ce1 2.854(6) 56
B2 Ce1 2.854(6) 55
