#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:32:36 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178953 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/82/4118291.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_4118291
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 Al0.04 B18 Fe12.96 Pr33'
_chemical_formula_weight         5977.85
_chemical_name_common            'praseodymium 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                   14.3881(9)
_cell_length_b                   14.3881(9)
_cell_length_c                   14.3881(9)
_cell_measurement_temperature    150(2)
_cell_volume                     2978.6(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 0.998
_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  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0117
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16857
_diffrn_reflns_theta_full        28.20
_diffrn_reflns_theta_max         28.20
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    29.440
_exptl_absorpt_correction_T_max  0.413
_exptl_absorpt_correction_T_min  0.186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    6.665
_exptl_crystal_description       chunk
_exptl_crystal_F_000             5157
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.834
_refine_diff_density_min         -1.430
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       0.000028(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.233
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         402
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.233
_refine_ls_R_factor_all          0.0137
_refine_ls_R_factor_gt           0.0127
_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)+(0.0048P)²+35.4783P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0271
_refine_ls_wR_factor_ref         0.0273
_reflns_number_gt                385
_reflns_number_total             402
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja303370j_si_002_5.cif
_cod_data_source_block           pr33fe13b18c34new
_cod_database_code               4118291
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
Pr1 Pr 0.126339(13) 0.126339(13) 0.307131(18) 0.00709(10) Uani 1 2 d S
Pr2 Pr 0.2500 0.0000 0.5000 0.00573(13) Uani 1 8 d S
Pr3 Pr 0.5000 0.0000 0.0000 0.00562(16) Uani 1 16 d S
Fe1 Fe 0.12765(5) 0.0000 0.12765(5) 0.0071(2) Uani 1 4 d S
Fe2 Fe 0.0000 0.0000 0.0000 0.0086(12) Uani 0.96(3) 48 d SP
Al2 Al 0.0000 0.0000 0.0000 0.0086(12) Uani 0.04(3) 48 d SP
C1 C 0.0000 0.2248(3) 0.2248(3) 0.0080(13) Uani 1 4 d S
C2 C 0.0000 0.3707(4) 0.3707(4) 0.0107(14) Uani 1 4 d S
C3 C 0.3277(12) 0.0000 0.0000 0.043(4) Uani 1 8 d S
C4 C 0.2500 0.2500 0.2500 0.019(3) Uani 1 12 d S
B1 B 0.0000 0.2970(4) 0.2970(4) 0.0053(14) Uani 1 4 d S
B2 B 0.2119(10) 0.0000 0.0000 0.016(3) 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'
Al Al 0.0645 0.0514 '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'
Pr Pr -0.2180 2.8214 '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 Pr1 C1 86.76(18) 9 .
C3 Pr1 C1 86.76(18) 9 5
C1 Pr1 C1 123.9(3) . 5
C3 Pr1 C4 168.5(4) 9 .
C1 Pr1 C4 87.83(4) . .
C1 Pr1 C4 87.83(4) 5 .
C3 Pr1 C2 84.7(4) 9 81
C1 Pr1 C2 117.36(13) . 81
C1 Pr1 C2 117.36(13) 5 81
C4 Pr1 C2 106.83(15) . 81
C3 Pr1 B2 34.6(4) 9 9
C1 Pr1 B2 71.83(16) . 9
C1 Pr1 B2 71.83(16) 5 9
C4 Pr1 B2 133.8(2) . 9
C2 Pr1 B2 119.3(3) 81 9
C3 Pr1 B1 98.73(5) 9 5
C1 Pr1 B1 150.02(16) . 5
C1 Pr1 B1 28.65(19) 5 5
C4 Pr1 B1 81.09(3) . 5
C2 Pr1 B1 92.55(11) 81 5
B2 Pr1 B1 96.17(11) 9 5
C3 Pr1 B1 98.74(5) 9 .
C1 Pr1 B1 28.65(19) . .
C1 Pr1 B1 150.02(16) 5 .
C4 Pr1 B1 81.09(3) . .
C2 Pr1 B1 92.55(11) 81 .
B2 Pr1 B1 96.17(11) 9 .
B1 Pr1 B1 162.18(5) 5 .
C3 Pr1 Fe1 72.2(3) 9 9
C1 Pr1 Fe1 38.65(15) . 9
C1 Pr1 Fe1 86.84(15) 5 9
C4 Pr1 Fe1 97.409(8) . 9
C2 Pr1 Fe1 145.73(10) 81 9
B2 Pr1 Fe1 42.3(2) 9 9
B1 Pr1 Fe1 115.25(12) 5 9
B1 Pr1 Fe1 67.29(12) . 9
C3 Pr1 Fe1 72.2(3) 9 .
C1 Pr1 Fe1 86.84(15) . .
C1 Pr1 Fe1 38.65(15) 5 .
C4 Pr1 Fe1 97.409(8) . .
C2 Pr1 Fe1 145.73(10) 81 .
B2 Pr1 Fe1 42.3(2) 9 .
B1 Pr1 Fe1 67.29(12) 5 .
B1 Pr1 Fe1 115.25(12) . .
Fe1 Pr1 Fe1 48.57(3) 9 .
C3 Pr1 Pr1 45.38(4) 9 51
C1 Pr1 Pr1 123.13(12) . 51
C1 Pr1 Pr1 45.450(11) 5 51
C4 Pr1 Pr1 132.232(2) . 51
C2 Pr1 Pr1 90.89(10) 81 51
B2 Pr1 Pr1 51.40(11) 9 51
B1 Pr1 Pr1 53.53(6) 5 51
B1 Pr1 Pr1 143.40(7) . 51
Fe1 Pr1 Pr1 90.344(13) 9 51
Fe1 Pr1 Pr1 54.858(8) . 51
C3 Pr1 Pr1 45.38(4) 9 52
C1 Pr1 Pr1 45.450(11) . 52
C1 Pr1 Pr1 123.13(12) 5 52
C4 Pr1 Pr1 132.232(2) . 52
C2 Pr1 Pr1 90.89(10) 81 52
B2 Pr1 Pr1 51.40(11) 9 52
B1 Pr1 Pr1 143.40(7) 5 52
B1 Pr1 Pr1 53.53(6) . 52
Fe1 Pr1 Pr1 54.857(8) 9 52
Fe1 Pr1 Pr1 90.343(13) . 52
Pr1 Pr1 Pr1 90.0 51 52
C2 Pr2 C2 117.73(18) 34_545 6_556
C2 Pr2 C2 94.0(3) 34_545 81
C2 Pr2 C2 117.73(18) 6_556 81
C2 Pr2 C2 117.73(18) 34_545 5
C2 Pr2 C2 94.0(3) 6_556 5
C2 Pr2 C2 117.73(18) 81 5
C2 Pr2 B1 30.0(2) 34_545 34_545
C2 Pr2 B1 98.85(9) 6_556 34_545
C2 Pr2 B1 124.0(2) 81 34_545
C2 Pr2 B1 98.85(9) 5 34_545
C2 Pr2 B1 98.85(9) 34_545 6_556
C2 Pr2 B1 30.0(2) 6_556 6_556
C2 Pr2 B1 98.85(9) 81 6_556
C2 Pr2 B1 124.0(2) 5 6_556
B1 Pr2 B1 92.91(5) 34_545 6_556
C2 Pr2 B1 124.0(2) 34_545 81
C2 Pr2 B1 98.85(9) 6_556 81
C2 Pr2 B1 30.0(2) 81 81
C2 Pr2 B1 98.85(9) 5 81
B1 Pr2 B1 153.9(2) 34_545 81
B1 Pr2 B1 92.91(5) 6_556 81
C2 Pr2 B1 98.85(9) 34_545 5
C2 Pr2 B1 124.0(2) 6_556 5
C2 Pr2 B1 98.85(9) 81 5
C2 Pr2 B1 30.0(2) 5 5
B1 Pr2 B1 92.91(5) 34_545 5
B1 Pr2 B1 153.9(2) 6_556 5
B1 Pr2 B1 92.91(5) 81 5
C2 Pr2 Pr3 46.99(16) 34_545 9
C2 Pr2 Pr3 133.01(16) 6_556 9
C2 Pr2 Pr3 46.99(16) 81 9
C2 Pr2 Pr3 133.01(16) 5 9
B1 Pr2 Pr3 76.97(12) 34_545 9
B1 Pr2 Pr3 103.03(12) 6_556 9
B1 Pr2 Pr3 76.97(12) 81 9
B1 Pr2 Pr3 103.03(12) 5 9
C2 Pr2 Pr3 133.01(16) 34_545 29_545
C2 Pr2 Pr3 46.99(16) 6_556 29_545
C2 Pr2 Pr3 133.01(16) 81 29_545
C2 Pr2 Pr3 46.99(16) 5 29_545
B1 Pr2 Pr3 103.03(12) 34_545 29_545
B1 Pr2 Pr3 76.97(12) 6_556 29_545
B1 Pr2 Pr3 103.03(12) 81 29_545
B1 Pr2 Pr3 76.97(12) 5 29_545
Pr3 Pr2 Pr3 180.0 9 29_545
C2 Pr2 Pr1 91.76(11) 34_545 .
C2 Pr2 Pr1 149.48(5) 6_556 .
C2 Pr2 Pr1 47.506(5) 81 .
C2 Pr2 Pr1 77.49(14) 5 .
B1 Pr2 Pr1 111.34(8) 34_545 .
B1 Pr2 Pr1 145.56(6) 6_556 .
B1 Pr2 Pr1 54.76(5) 81 .
B1 Pr2 Pr1 52.29(10) 5 .
Pr3 Pr2 Pr1 61.794(4) 9 .
Pr3 Pr2 Pr1 118.206(4) 29_545 .
C2 Pr2 Pr1 149.48(5) 34_545 36
C2 Pr2 Pr1 47.506(5) 6_556 36
C2 Pr2 Pr1 77.49(14) 81 36
C2 Pr2 Pr1 91.76(11) 5 36
B1 Pr2 Pr1 145.56(6) 34_545 36
B1 Pr2 Pr1 54.76(5) 6_556 36
B1 Pr2 Pr1 52.29(10) 81 36
B1 Pr2 Pr1 111.34(8) 5 36
Pr3 Pr2 Pr1 118.205(4) 9 36
Pr3 Pr2 Pr1 61.795(4) 29_545 36
Pr1 Pr2 Pr1 102.909(3) . 36
C3 Pr3 C3 180.0 49_655 .
C3 Pr3 C2 90.0 49_655 73
C3 Pr3 C2 90.0 . 73
C3 Pr3 C2 90.0 49_655 25_544
C3 Pr3 C2 90.0 . 25_544
C2 Pr3 C2 180.0(3) 73 25_544
C3 Pr3 C2 90.0 49_655 74_545
C3 Pr3 C2 90.0 . 74_545
C2 Pr3 C2 90.0 73 74_545
C2 Pr3 C2 90.0 25_544 74_545
C3 Pr3 C2 90.0 49_655 26_554
C3 Pr3 C2 90.0 . 26_554
C2 Pr3 C2 90.0 73 26_554
C2 Pr3 C2 90.0 25_544 26_554
C2 Pr3 C2 180.0(3) 74_545 26_554
C3 Pr3 Pr2 90.0 49_655 81
C3 Pr3 Pr2 90.0 . 81
C2 Pr3 Pr2 45.0 73 81
C2 Pr3 Pr2 135.000(1) 25_544 81
C2 Pr3 Pr2 45.0 74_545 81
C2 Pr3 Pr2 135.0 26_554 81
C3 Pr3 Pr2 90.0 49_655 33_544
C3 Pr3 Pr2 90.0 . 33_544
C2 Pr3 Pr2 135.000(1) 73 33_544
C2 Pr3 Pr2 45.0 25_544 33_544
C2 Pr3 Pr2 135.0 74_545 33_544
C2 Pr3 Pr2 45.0 26_554 33_544
Pr2 Pr3 Pr2 180.0 81 33_544
C3 Pr3 Pr2 90.0 49_655 53_655
C3 Pr3 Pr2 90.0 . 53_655
C2 Pr3 Pr2 135.0 73 53_655
C2 Pr3 Pr2 45.0 25_544 53_655
C2 Pr3 Pr2 45.0 74_545 53_655
C2 Pr3 Pr2 135.0 26_554 53_655
Pr2 Pr3 Pr2 90.0 81 53_655
Pr2 Pr3 Pr2 90.0 33_544 53_655
C3 Pr3 Pr2 90.0 49_655 5
C3 Pr3 Pr2 90.0 . 5
C2 Pr3 Pr2 45.0 73 5
C2 Pr3 Pr2 135.0 25_544 5
C2 Pr3 Pr2 135.0 74_545 5
C2 Pr3 Pr2 45.0 26_554 5
Pr2 Pr3 Pr2 90.0 81 5
Pr2 Pr3 Pr2 90.0 33_544 5
Pr2 Pr3 Pr2 180.0 53_655 5
C3 Pr3 Pr1 42.812(4) 49_655 54_655
C3 Pr3 Pr1 137.188(4) . 54_655
C2 Pr3 Pr1 47.188(4) 73 54_655
C2 Pr3 Pr1 132.812(4) 25_544 54_655
C2 Pr3 Pr1 90.0 74_545 54_655
C2 Pr3 Pr1 90.0 26_554 54_655
Pr2 Pr3 Pr1 61.279(2) 81 54_655
Pr2 Pr3 Pr1 118.721(2) 33_544 54_655
Pr2 Pr3 Pr1 118.721(2) 53_655 54_655
Pr2 Pr3 Pr1 61.279(2) 5 54_655
C3 Pr3 Pr1 137.188(4) 49_655 6
C3 Pr3 Pr1 42.812(4) . 6
C2 Pr3 Pr1 132.812(4) 73 6
C2 Pr3 Pr1 47.188(4) 25_544 6
C2 Pr3 Pr1 90.0 74_545 6
C2 Pr3 Pr1 90.0 26_554 6
Pr2 Pr3 Pr1 118.721(2) 81 6
Pr2 Pr3 Pr1 61.279(2) 33_544 6
Pr2 Pr3 Pr1 61.279(2) 53_655 6
Pr2 Pr3 Pr1 118.721(2) 5 6
Pr1 Pr3 Pr1 180.000(10) 54_655 6
C1 Fe1 B2 101.6(3) 5 9
C1 Fe1 B2 101.6(3) 5 .
B2 Fe1 B2 156.8(6) 9 .
C1 Fe1 Fe2 180.0(2) 5 .
B2 Fe1 Fe2 78.4(3) 9 .
B2 Fe1 Fe2 78.4(3) . .
C1 Fe1 Fe1 120.0 5 58
B2 Fe1 Fe1 53.82(15) 9 58
B2 Fe1 Fe1 112.9(2) . 58
Fe2 Fe1 Fe1 60.0 . 58
C1 Fe1 Fe1 120.0 5 6
B2 Fe1 Fe1 112.9(2) 9 6
B2 Fe1 Fe1 53.82(15) . 6
Fe2 Fe1 Fe1 60.0 . 6
Fe1 Fe1 Fe1 60.0 58 6
C1 Fe1 Fe1 120.0 5 9
B2 Fe1 Fe1 53.82(15) 9 9
B2 Fe1 Fe1 112.9(2) . 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 112.9(2) 9 5
B2 Fe1 Fe1 53.82(15) . 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 Pr1 54.972(15) 5 .
B2 Fe1 Pr1 62.9(2) 9 .
B2 Fe1 Pr1 133.30(19) . .
Fe2 Fe1 Pr1 125.028(15) . .
Fe1 Fe1 Pr1 113.752(7) 58 .
Fe1 Fe1 Pr1 170.136(8) 6 .
Fe1 Fe1 Pr1 65.716(14) 9 .
Fe1 Fe1 Pr1 99.857(8) 5 .
C1 Fe1 Pr1 54.972(15) 5 5
B2 Fe1 Pr1 133.30(19) 9 5
B2 Fe1 Pr1 62.9(2) . 5
Fe2 Fe1 Pr1 125.028(15) . 5
Fe1 Fe1 Pr1 170.137(8) 58 5
Fe1 Fe1 Pr1 113.753(7) 6 5
Fe1 Fe1 Pr1 99.856(8) 9 5
Fe1 Fe1 Pr1 65.716(14) 5 5
Pr1 Fe1 Pr1 71.243(18) . 5
C1 Fe1 Pr1 54.972(15) 5 51
B2 Fe1 Pr1 62.9(2) 9 51
B2 Fe1 Pr1 133.30(19) . 51
Fe2 Fe1 Pr1 125.028(15) . 51
Fe1 Fe1 Pr1 65.716(14) 58 51
Fe1 Fe1 Pr1 99.856(8) 6 51
Fe1 Fe1 Pr1 113.753(7) 9 51
Fe1 Fe1 Pr1 170.137(8) 5 51
Pr1 Fe1 Pr1 70.285(16) . 51
Pr1 Fe1 Pr1 109.94(3) 5 51
Fe1 Fe2 Fe1 120.0 . 57
Fe1 Fe2 Fe1 180.00(4) . 49
Fe1 Fe2 Fe1 60.0 57 49
Fe1 Fe2 Fe1 60.0 . 9
Fe1 Fe2 Fe1 180.00(4) 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(4) 53 5
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 . 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 60.0 58 6
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 120.0 58 54
Fe1 Fe2 Fe1 180.00(4) 6 54
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 120.0 58 50
Fe1 Fe2 Fe1 60.0 6 50
Fe1 Fe2 Fe1 120.0 54 50
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 60.0 58 2
Fe1 Fe2 Fe1 120.0 6 2
Fe1 Fe2 Fe1 60.0 54 2
Fe1 Fe2 Fe1 180.00(4) 50 2
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 180.00(4) 58 10
Fe1 Fe2 Fe1 120.0 6 10
Fe1 Fe2 Fe1 60.0 54 10
Fe1 Fe2 Fe1 60.0 50 10
Fe1 Fe2 Fe1 120.0 2 10
B1 C1 Fe1 180.0(5) . 9
B1 C1 Pr1 93.62(15) . 59
Fe1 C1 Pr1 86.38(15) 9 59
B1 C1 Pr1 93.62(15) . 52
Fe1 C1 Pr1 86.38(15) 9 52
Pr1 C1 Pr1 90.44(2) 59 52
B1 C1 Pr1 93.62(15) . 9
Fe1 C1 Pr1 86.38(15) 9 9
Pr1 C1 Pr1 89.10(2) 59 9
Pr1 C1 Pr1 172.8(3) 52 9
B1 C1 Pr1 93.62(15) . .
Fe1 C1 Pr1 86.38(15) 9 .
Pr1 C1 Pr1 172.8(3) 59 .
Pr1 C1 Pr1 89.10(2) 52 .
Pr1 C1 Pr1 90.44(2) 9 .
B1 C2 Pr2 91.98(16) . 9
B1 C2 Pr2 91.98(16) . 77
Pr2 C2 Pr2 176.0(3) 9 77
B1 C2 Pr3 180.0(5) . 25_455
Pr2 C2 Pr3 88.02(16) 9 25_455
Pr2 C2 Pr3 88.02(16) 77 25_455
B1 C2 Pr1 91.26(15) . 30_455
Pr2 C2 Pr1 89.957(9) 9 30_455
Pr2 C2 Pr1 89.957(9) 77 30_455
Pr3 C2 Pr1 88.74(15) 25_455 30_455
B1 C2 Pr1 91.26(15) . 77
Pr2 C2 Pr1 89.957(9) 9 77
Pr2 C2 Pr1 89.957(9) 77 77
Pr3 C2 Pr1 88.74(15) 25_455 77
Pr1 C2 Pr1 177.5(3) 30_455 77
B2 C3 Pr3 180.0 . .
B2 C3 Pr1 83.4(4) . 6
Pr3 C3 Pr1 96.6(4) . 6
B2 C3 Pr1 83.4(4) . 5
Pr3 C3 Pr1 96.6(4) . 5
Pr1 C3 Pr1 166.8(7) 6 5
B2 C3 Pr1 83.4(4) . 56
Pr3 C3 Pr1 96.6(4) . 56
Pr1 C3 Pr1 89.25(8) 6 56
Pr1 C3 Pr1 89.25(8) 5 56
B2 C3 Pr1 83.4(4) . 55
Pr3 C3 Pr1 96.6(4) . 55
Pr1 C3 Pr1 89.25(8) 6 55
Pr1 C3 Pr1 89.25(8) 5 55
Pr1 C3 Pr1 166.8(7) 56 55
Pr1 C4 Pr1 180.0 81 9
Pr1 C4 Pr1 88.032(8) 81 77
Pr1 C4 Pr1 91.968(8) 9 77
Pr1 C4 Pr1 91.968(8) 81 5
Pr1 C4 Pr1 88.032(8) 9 5
Pr1 C4 Pr1 180.000(6) 77 5
Pr1 C4 Pr1 88.032(8) 81 73
Pr1 C4 Pr1 91.968(8) 9 73
Pr1 C4 Pr1 88.032(8) 77 73
Pr1 C4 Pr1 91.968(8) 5 73
Pr1 C4 Pr1 91.968(8) 81 .
Pr1 C4 Pr1 88.032(8) 9 .
Pr1 C4 Pr1 91.968(8) 77 .
Pr1 C4 Pr1 88.032(8) 5 .
Pr1 C4 Pr1 180.000(6) 73 .
C1 B1 C2 180.0(7) . .
C1 B1 Pr2 121.97(12) . 77
C2 B1 Pr2 58.03(12) . 77
C1 B1 Pr2 121.97(12) . 9
C2 B1 Pr2 58.03(12) . 9
Pr2 B1 Pr2 116.1(2) 77 9
C1 B1 Pr1 57.73(12) . 52
C2 B1 Pr1 122.27(12) . 52
Pr2 B1 Pr1 76.850(6) 77 52
Pr2 B1 Pr1 142.454(6) 9 52
C1 B1 Pr1 57.73(12) . 59
C2 B1 Pr1 122.27(12) . 59
Pr2 B1 Pr1 142.454(6) 77 59
Pr2 B1 Pr1 76.850(6) 9 59
Pr1 B1 Pr1 73.94(12) 52 59
C1 B1 Pr1 57.73(12) . 9
C2 B1 Pr1 122.27(12) . 9
Pr2 B1 Pr1 142.454(6) 77 9
Pr2 B1 Pr1 76.850(6) 9 9
Pr1 B1 Pr1 115.5(2) 52 9
Pr1 B1 Pr1 72.94(11) 59 9
C1 B1 Pr1 57.73(12) . .
C2 B1 Pr1 122.27(12) . .
Pr2 B1 Pr1 76.849(6) 77 .
Pr2 B1 Pr1 142.455(6) 9 .
Pr1 B1 Pr1 72.94(11) 52 .
Pr1 B1 Pr1 115.5(2) 59 .
Pr1 B1 Pr1 73.94(12) 9 .
C3 B2 Fe1 123.4(3) . .
C3 B2 Fe1 123.4(3) . 6
Fe1 B2 Fe1 72.4(3) . 6
C3 B2 Fe1 123.4(3) . 50
Fe1 B2 Fe1 113.2(6) . 50
Fe1 B2 Fe1 72.4(3) 6 50
C3 B2 Fe1 123.4(3) . 5
Fe1 B2 Fe1 72.4(3) . 5
Fe1 B2 Fe1 113.2(6) 6 5
Fe1 B2 Fe1 72.4(3) 50 5
C3 B2 Pr1 61.9(2) . 5
Fe1 B2 Pr1 74.83(5) . 5
Fe1 B2 Pr1 141.25(6) 6 5
Fe1 B2 Pr1 141.25(6) 50 5
Fe1 B2 Pr1 74.82(5) 5 5
C3 B2 Pr1 61.9(2) . 6
Fe1 B2 Pr1 141.25(6) . 6
Fe1 B2 Pr1 74.82(5) 6 6
Fe1 B2 Pr1 74.82(5) 50 6
Fe1 B2 Pr1 141.25(6) 5 6
Pr1 B2 Pr1 123.9(5) 5 6
C3 B2 Pr1 61.9(2) . 56
Fe1 B2 Pr1 74.83(5) . 56
Fe1 B2 Pr1 74.82(5) 6 56
Fe1 B2 Pr1 141.25(6) 50 56
Fe1 B2 Pr1 141.25(6) 5 56
Pr1 B2 Pr1 77.2(2) 5 56
Pr1 B2 Pr1 77.2(2) 6 56
C3 B2 Pr1 61.9(2) . 55
Fe1 B2 Pr1 141.25(6) . 55
Fe1 B2 Pr1 141.25(6) 6 55
Fe1 B2 Pr1 74.82(5) 50 55
Fe1 B2 Pr1 74.82(5) 5 55
Pr1 B2 Pr1 77.2(2) 5 55
Pr1 B2 Pr1 77.2(2) 6 55
Pr1 B2 Pr1 123.9(5) 56 55
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pr1 C3 2.588(2) 9
Pr1 C1 2.5912(5) .
Pr1 C1 2.5912(5) 5
Pr1 C4 2.6471(3) .
Pr1 C2 2.7757(4) 81
Pr1 B2 2.913(7) 9
Pr1 B1 3.058(4) 5
Pr1 B1 3.058(4) .
Pr1 Fe1 3.1580(6) 9
Pr1 Fe1 3.1580(6) .
Pr1 Pr1 3.6356(4) 51
Pr1 Pr1 3.6356(4) 52
Pr2 C2 2.5450(3) 34_545
Pr2 C2 2.5450(3) 6_556
Pr2 C2 2.5450(3) 81
Pr2 C2 2.5450(3) 5
Pr2 B1 2.998(4) 34_545
Pr2 B1 2.998(4) 6_556
Pr2 B1 2.998(4) 81
Pr2 B1 2.998(4) 5
Pr2 Pr3 3.5970(2) 9
Pr2 Pr3 3.5970(2) 29_545
Pr2 Pr1 3.7644(3) 36
Pr3 C3 2.479(17) 49_655
Pr3 C3 2.479(17) .
Pr3 C2 2.632(7) 73
Pr3 C2 2.632(7) 25_544
Pr3 C2 2.632(7) 74_545
Pr3 C2 2.632(7) 26_554
Pr3 Pr2 3.5970(2) 81
Pr3 Pr2 3.5970(2) 33_544
Pr3 Pr2 3.5970(2) 53_655
Pr3 Pr2 3.5970(2) 5
Pr3 Pr1 3.7828(4) 54_655
Pr3 Pr1 3.7828(4) 6
Fe1 C1 1.976(7) 5
Fe1 B2 2.200(8) 9
Fe1 B2 2.200(8) .
Fe1 Fe2 2.5974(10) .
Fe1 Fe1 2.5975(10) 58
Fe1 Fe1 2.5975(10) 6
Fe1 Fe1 2.5975(10) 9
Fe1 Fe1 2.5975(10) 5
Fe1 Pr1 3.1581(6) 5
Fe1 Pr1 3.1581(6) 51
Fe2 Fe1 2.5975(10) 57
Fe2 Fe1 2.5975(10) 49
Fe2 Fe1 2.5975(10) 9
Fe2 Fe1 2.5975(10) 53
Fe2 Fe1 2.5975(10) 5
Fe2 Fe1 2.5975(10) 58
Fe2 Fe1 2.5975(10) 6
Fe2 Fe1 2.5975(10) 54
Fe2 Fe1 2.5975(10) 50
Fe2 Fe1 2.5975(10) 2
Fe2 Fe1 2.5975(10) 10
C1 B1 1.469(10) .
C1 Fe1 1.976(7) 9
C1 Pr1 2.5912(5) 59
C1 Pr1 2.5912(5) 52
C1 Pr1 2.5912(5) 9
C2 B1 1.499(10) .
C2 Pr2 2.5450(3) 9
C2 Pr2 2.5450(3) 77
C2 Pr3 2.632(7) 25_455
C2 Pr1 2.7757(4) 30_455
C2 Pr1 2.7757(4) 77
C3 B2 1.67(2) .
C3 Pr1 2.588(2) 6
C3 Pr1 2.588(2) 5
C3 Pr1 2.588(2) 56
C3 Pr1 2.588(2) 55
C4 Pr1 2.6470(3) 81
C4 Pr1 2.6470(3) 9
C4 Pr1 2.6470(3) 77
C4 Pr1 2.6470(3) 5
C4 Pr1 2.6470(3) 73
B1 Pr2 2.998(4) 77
B1 Pr2 2.998(4) 9
B1 Pr1 3.058(4) 52
B1 Pr1 3.058(4) 59
B1 Pr1 3.058(4) 9
B2 Fe1 2.200(8) 6
B2 Fe1 2.200(8) 50
B2 Fe1 2.200(8) 5
B2 Pr1 2.913(7) 5
B2 Pr1 2.913(7) 6
B2 Pr1 2.913(7) 56
B2 Pr1 2.913(7) 55
