#------------------------------------------------------------------------------
#$Date: 2015-08-05 20:10:24 +0300 (Wed, 05 Aug 2015) $
#$Revision: 152785 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/31/4513194.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_4513194
loop_
_publ_author_name
'Watkins-Curry, Pilanda'
'Burnett, Joseph Vade'
'Samanta, Tapas'
'Young, David P.'
'Stadler, Shane'
'Chan, Julia Y.'
_publ_section_title
;
 Strategic Crystal Growth and Physical Properties of Single-Crystalline
 LnCo2Al8(Ln = La--Nd, Sm, Yb)
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3293
_journal_paper_doi               10.1021/acs.cgd.5b00417
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'Al8 Ce Co2'
_chemical_formula_sum            'Al8 Ce Co2'
_chemical_formula_weight         473.82
_space_group_crystal_system      orthorhombic
_space_group_IT_number           55
_space_group_name_Hall           '-P 2 2ab'
_space_group_name_H-M_alt        'P b a m'
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-03-19 # Formatted by publCIF
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.47200(10)
_cell_length_b                   14.38700(15)
_cell_length_c                   4.0220(3)
_cell_measurement_temperature    298(2)
_cell_volume                     721.69(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    CrystalMaker
_computing_publication_material  'publCIF (Westrip, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS Direct Methods (Sheldrick, 2013)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa D8 Quest CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_laue_measured_fraction_full 0.997
_diffrn_reflns_laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            2190
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.011
_diffrn_reflns_theta_min         3.267
_diffrn_source                   'I\mS microfocus tube'
_exptl_absorpt_coefficient_mu    11.613
_exptl_absorpt_correction_T_max  0.794
_exptl_absorpt_correction_T_min  0.667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS(2014)
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    4.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Fragment
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.221
_refine_diff_density_min         -2.013
_refine_diff_density_rms         0.254
_refine_ls_extinction_coef       0.0048(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     70
_refine_ls_number_reflns         1296
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0255
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0242P)²+3.6267P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0560
_refine_ls_wR_factor_ref         0.0592
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1141
_reflns_number_total             1296
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cg5b00417_si_001.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 4513193--4513198.cif.'
_cod_database_code               4513194
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.722
_shelx_estimated_absorpt_t_max   0.801
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'-x-1/2, y-1/2, z'
'x-1/2, -y-1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ce1 Ce 0.34038(2) 0.31839(2) 0.0000 0.00852(9) Uani 1 2 d S T P
Co1 Co 0.03488(5) 0.40562(4) 0.0000 0.00708(13) Uani 1 2 d S T P
Co2 Co 0.15166(4) 0.09648(4) 0.0000 0.00580(13) Uani 1 2 d S T P
Al1 Al 0.02558(11) 0.13180(9) 0.5000 0.0076(3) Uani 1 2 d S T P
Al2 Al 0.15953(10) 0.37925(9) 0.5000 0.0077(3) Uani 1 2 d S T P
Al3 Al 0.23624(11) 0.17249(9) 0.5000 0.0079(3) Uani 1 2 d S T P
Al4 Al 0.33140(11) 0.49140(9) 0.5000 0.0082(3) Uani 1 2 d S T P
Al5 Al 0.45285(11) 0.17947(9) 0.5000 0.0071(3) Uani 1 2 d S T P
Al6 Al 0.09585(10) 0.25276(8) 0.0000 0.0080(3) Uani 1 2 d S T P
Al7 Al 0.33993(10) 0.04452(9) 0.0000 0.0098(3) Uani 1 2 d S T P
Al8 Al 0.0000 0.5000 0.5000 0.0078(4) Uani 1 4 d S T P
Al9 Al 0.0000 0.0000 0.0000 0.0084(4) Uani 1 4 d S T P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
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
Al1 Ce1 Al1 79.49(3) 3_556 3
Al1 Ce1 Al2 150.67(4) 3_556 1_554
Al1 Ce1 Al2 93.12(3) 3 1_554
Al1 Ce1 Al2 93.12(3) 3_556 .
Al1 Ce1 Al2 150.67(4) 3 .
Al2 Ce1 Al2 79.46(3) 1_554 .
Al1 Ce1 Al5 53.97(3) 3_556 .
Al1 Ce1 Al5 102.99(3) 3 .
Al2 Ce1 Al5 154.17(3) 1_554 .
Al2 Ce1 Al5 95.01(2) . .
Al1 Ce1 Al5 102.99(3) 3_556 1_554
Al1 Ce1 Al5 53.97(3) 3 1_554
Al2 Ce1 Al5 95.01(2) 1_554 1_554
Al2 Ce1 Al5 154.17(3) . 1_554
Al5 Ce1 Al5 78.95(3) . 1_554
Al1 Ce1 Al3 92.63(3) 3_556 .
Al1 Ce1 Al3 148.61(3) 3 .
Al2 Ce1 Al3 107.14(3) 1_554 .
Al2 Ce1 Al3 59.16(3) . .
Al5 Ce1 Al3 50.42(3) . .
Al5 Ce1 Al3 99.55(3) 1_554 .
Al1 Ce1 Al3 148.61(3) 3_556 1_554
Al1 Ce1 Al3 92.63(3) 3 1_554
Al2 Ce1 Al3 59.16(3) 1_554 1_554
Al2 Ce1 Al3 107.14(3) . 1_554
Al5 Ce1 Al3 99.55(3) . 1_554
Al5 Ce1 Al3 50.42(3) 1_554 1_554
Al3 Ce1 Al3 78.34(3) . 1_554
Al1 Ce1 Al6 140.255(16) 3_556 .
Al1 Ce1 Al6 140.255(16) 3 .
Al2 Ce1 Al6 52.95(3) 1_554 .
Al2 Ce1 Al6 52.95(3) . .
Al5 Ce1 Al6 103.69(3) . .
Al5 Ce1 Al6 103.69(3) 1_554 .
Al3 Ce1 Al6 54.22(3) . .
Al3 Ce1 Al6 54.22(3) 1_554 .
Al1 Ce1 Al4 104.49(3) 3_556 1_554
Al1 Ce1 Al4 56.43(3) 3 1_554
Al2 Ce1 Al4 49.99(3) 1_554 1_554
Al2 Ce1 Al4 99.21(3) . 1_554
Al5 Ce1 Al4 154.95(3) . 1_554
Al5 Ce1 Al4 96.17(2) 1_554 1_554
Al3 Ce1 Al4 153.50(3) . 1_554
Al3 Ce1 Al4 95.83(2) 1_554 1_554
Al6 Ce1 Al4 101.33(3) . 1_554
Al1 Ce1 Al4 56.43(3) 3_556 .
Al1 Ce1 Al4 104.49(3) 3 .
Al2 Ce1 Al4 99.21(3) 1_554 .
Al2 Ce1 Al4 49.99(3) . .
Al5 Ce1 Al4 96.16(2) . .
Al5 Ce1 Al4 154.95(3) 1_554 .
Al3 Ce1 Al4 95.83(2) . .
Al3 Ce1 Al4 153.50(3) 1_554 .
Al6 Ce1 Al4 101.33(3) . .
Al4 Ce1 Al4 77.82(3) 1_554 .
Al1 Ce1 Al9 51.22(2) 3_556 3
Al1 Ce1 Al9 51.22(2) 3 3
Al2 Ce1 Al9 102.31(2) 1_554 3
Al2 Ce1 Al9 102.31(2) . 3
Al5 Ce1 Al9 103.52(2) . 3
Al5 Ce1 Al9 103.52(2) 1_554 3
Al3 Ce1 Al9 140.502(15) . 3
Al3 Ce1 Al9 140.502(15) 1_554 3
Al6 Ce1 Al9 144.51(2) . 3
Al4 Ce1 Al9 53.34(2) 1_554 3
Al4 Ce1 Al9 53.34(2) . 3
Al6 Co1 Al8 125.327(11) . .
Al6 Co1 Al8 125.327(11) . 1_554
Al8 Co1 Al8 109.32(2) . 1_554
Al6 Co1 Al7 122.92(5) . 7_665
Al8 Co1 Al7 71.01(2) . 7_665
Al8 Co1 Al7 71.01(2) 1_554 7_665
Al6 Co1 Al7 125.51(5) . 3_455
Al8 Co1 Al7 71.03(2) . 3_455
Al8 Co1 Al7 71.03(2) 1_554 3_455
Al7 Co1 Al7 111.56(4) 7_665 3_455
Al6 Co1 Al5 71.31(4) . 3_455
Al8 Co1 Al5 146.25(4) . 3_455
Al8 Co1 Al5 63.47(2) 1_554 3_455
Al7 Co1 Al5 128.40(2) 7_665 3_455
Al7 Co1 Al5 75.68(4) 3_455 3_455
Al6 Co1 Al5 71.31(4) . 3_456
Al8 Co1 Al5 63.47(2) . 3_456
Al8 Co1 Al5 146.25(4) 1_554 3_456
Al7 Co1 Al5 128.40(2) 7_665 3_456
Al7 Co1 Al5 75.68(4) 3_455 3_456
Al5 Co1 Al5 103.15(5) 3_455 3_456
Al6 Co1 Al2 70.29(4) . .
Al8 Co1 Al2 63.24(3) . .
Al8 Co1 Al2 145.73(4) 1_554 .
Al7 Co1 Al2 75.16(4) 7_665 .
Al7 Co1 Al2 128.46(2) 3_455 .
Al5 Co1 Al2 141.60(5) 3_455 .
Al5 Co1 Al2 63.75(4) 3_456 .
Al6 Co1 Al2 70.30(4) . 1_554
Al8 Co1 Al2 145.73(4) . 1_554
Al8 Co1 Al2 63.24(3) 1_554 1_554
Al7 Co1 Al2 75.16(4) 7_665 1_554
Al7 Co1 Al2 128.46(2) 3_455 1_554
Al5 Co1 Al2 63.75(4) 3_455 1_554
Al5 Co1 Al2 141.60(5) 3_456 1_554
Al2 Co1 Al2 102.98(5) . 1_554
Al6 Co1 Co1 178.69(5) . 5_565
Al8 Co1 Co1 54.662(11) . 5_565
Al8 Co1 Co1 54.662(11) 1_554 5_565
Al7 Co1 Co1 55.77(4) 7_665 5_565
Al7 Co1 Co1 55.80(4) 3_455 5_565
Al5 Co1 Co1 109.42(3) 3_455 5_565
Al5 Co1 Co1 109.42(3) 3_456 5_565
Al2 Co1 Co1 108.97(4) . 5_565
Al2 Co1 Co1 108.97(4) 1_554 5_565
Al9 Co2 Al6 109.07(4) . .
Al9 Co2 Al7 126.07(4) . .
Al6 Co2 Al7 124.86(5) . .
Al9 Co2 Al3 126.45(3) . .
Al6 Co2 Al3 73.10(4) . .
Al7 Co2 Al3 74.50(4) . .
Al9 Co2 Al3 126.45(3) . 1_554
Al6 Co2 Al3 73.10(4) . 1_554
Al7 Co2 Al3 74.50(4) . 1_554
Al3 Co2 Al3 105.85(5) . 1_554
Al9 Co2 Al4 73.33(3) . 7_654
Al6 Co2 Al4 126.64(3) . 7_654
Al7 Co2 Al4 74.85(4) . 7_654
Al3 Co2 Al4 149.35(5) . 7_654
Al3 Co2 Al4 65.75(4) 1_554 7_654
Al9 Co2 Al4 73.33(3) . 7_655
Al6 Co2 Al4 126.64(3) . 7_655
Al7 Co2 Al4 74.85(4) . 7_655
Al3 Co2 Al4 65.75(4) . 7_655
Al3 Co2 Al4 149.35(5) 1_554 7_655
Al4 Co2 Al4 105.60(5) 7_654 7_655
Al9 Co2 Al1 68.19(3) . .
Al6 Co2 Al1 68.58(3) . .
Al7 Co2 Al1 129.41(2) . .
Al3 Co2 Al1 63.37(4) . .
Al3 Co2 Al1 141.68(5) 1_554 .
Al4 Co2 Al1 141.52(5) 7_654 .
Al4 Co2 Al1 63.39(4) 7_655 .
Al9 Co2 Al1 68.19(3) . 1_554
Al6 Co2 Al1 68.58(3) . 1_554
Al7 Co2 Al1 129.41(2) . 1_554
Al3 Co2 Al1 141.68(5) . 1_554
Al3 Co2 Al1 63.37(4) 1_554 1_554
Al4 Co2 Al1 63.39(4) 7_654 1_554
Al4 Co2 Al1 141.52(5) 7_655 1_554
Al1 Co2 Al1 101.18(5) . 1_554
Co2 Al1 Co2 101.18(5) . 1_556
Co2 Al1 Al3 56.82(3) . .
Co2 Al1 Al3 56.82(3) 1_556 .
Co2 Al1 Al4 56.89(3) . 7_655
Co2 Al1 Al4 56.89(3) 1_556 7_655
Al3 Al1 Al4 61.11(5) . 7_655
Co2 Al1 Al9 51.523(18) . .
Co2 Al1 Al9 119.65(5) 1_556 .
Al3 Al1 Al9 105.08(4) . .
Al4 Al1 Al9 64.22(3) 7_655 .
Co2 Al1 Al9 119.65(5) . 1_556
Co2 Al1 Al9 51.524(18) 1_556 1_556
Al3 Al1 Al9 105.08(4) . 1_556
Al4 Al1 Al9 64.22(3) 7_655 1_556
Al9 Al1 Al9 92.57(4) . 1_556
Co2 Al1 Al6 119.15(5) . 1_556
Co2 Al1 Al6 51.49(3) 1_556 1_556
Al3 Al1 Al6 63.86(4) . 1_556
Al4 Al1 Al6 104.99(5) 7_655 1_556
Al9 Al1 Al6 168.11(6) . 1_556
Al9 Al1 Al6 86.580(19) 1_556 1_556
Co2 Al1 Al6 51.49(3) . .
Co2 Al1 Al6 119.15(5) 1_556 .
Al3 Al1 Al6 63.86(4) . .
Al4 Al1 Al6 104.99(5) 7_655 .
Al9 Al1 Al6 86.580(19) . .
Al9 Al1 Al6 168.10(6) 1_556 .
Al6 Al1 Al6 91.81(5) 1_556 .
Co2 Al1 Al5 112.12(4) . 3_456
Co2 Al1 Al5 112.12(4) 1_556 3_456
Al3 Al1 Al5 95.91(6) . 3_456
Al4 Al1 Al5 157.03(7) 7_655 3_456
Al9 Al1 Al5 127.59(3) . 3_456
Al9 Al1 Al5 127.59(3) 1_556 3_456
Al6 Al1 Al5 60.64(4) 1_556 3_456
Al6 Al1 Al5 60.64(4) . 3_456
Co2 Al1 Ce1 89.664(13) . 3_455
Co2 Al1 Ce1 169.15(4) 1_556 3_455
Al3 Al1 Ce1 131.85(3) . 3_455
Al4 Al1 Ce1 131.06(3) 7_655 3_455
Al9 Al1 Ce1 66.980(17) . 3_455
Al9 Al1 Ce1 122.22(5) 1_556 3_455
Al6 Al1 Ce1 123.19(5) 1_556 3_455
Al6 Al1 Ce1 68.23(3) . 3_455
Al5 Al1 Ce1 63.33(3) 3_456 3_455
Co2 Al1 Ce1 169.15(4) . 3_456
Co2 Al1 Ce1 89.664(13) 1_556 3_456
Al3 Al1 Ce1 131.85(3) . 3_456
Al4 Al1 Ce1 131.06(3) 7_655 3_456
Al9 Al1 Ce1 122.22(5) . 3_456
Al9 Al1 Ce1 66.980(18) 1_556 3_456
Al6 Al1 Ce1 68.22(3) 1_556 3_456
Al6 Al1 Ce1 123.19(5) . 3_456
Al5 Al1 Ce1 63.33(3) 3_456 3_456
Ce1 Al1 Ce1 79.49(3) 3_455 3_456
Co1 Al2 Co1 102.98(5) . 1_556
Co1 Al2 Al8 56.44(3) . .
Co1 Al2 Al8 56.44(3) 1_556 .
Co1 Al2 Al4 113.24(4) . .
Co1 Al2 Al4 113.24(4) 1_556 .
Al8 Al2 Al4 101.90(5) . .
Co1 Al2 Al5 58.07(3) . 3_456
Co1 Al2 Al5 58.07(3) 1_556 3_456
Al8 Al2 Al5 59.27(4) . 3_456
Al4 Al2 Al5 161.18(7) . 3_456
Co1 Al2 Al6 50.82(3) . .
Co1 Al2 Al6 118.81(5) 1_556 .
Al8 Al2 Al6 102.23(4) . .
Al4 Al2 Al6 127.72(4) . .
Al5 Al2 Al6 62.12(4) 3_456 .
Co1 Al2 Al6 118.81(5) . 1_556
Co1 Al2 Al6 50.82(3) 1_556 1_556
Al8 Al2 Al6 102.23(4) . 1_556
Al4 Al2 Al6 127.72(4) . 1_556
Al5 Al2 Al6 62.12(4) 3_456 1_556
Al6 Al2 Al6 90.73(5) . 1_556
Co1 Al2 Ce1 88.545(13) . .
Co1 Al2 Ce1 167.14(4) 1_556 .
Al8 Al2 Ce1 136.31(2) . .
Al4 Al2 Ce1 66.08(3) . .
Al5 Al2 Ce1 126.49(4) 3_456 .
Al6 Al2 Ce1 64.37(3) . .
Al6 Al2 Ce1 118.50(5) 1_556 .
Co1 Al2 Ce1 167.14(4) . 1_556
Co1 Al2 Ce1 88.546(13) 1_556 1_556
Al8 Al2 Ce1 136.31(2) . 1_556
Al4 Al2 Ce1 66.08(3) . 1_556
Al5 Al2 Ce1 126.49(4) 3_456 1_556
Al6 Al2 Ce1 118.50(5) . 1_556
Al6 Al2 Ce1 64.37(3) 1_556 1_556
Ce1 Al2 Ce1 79.46(3) . 1_556
Co2 Al3 Co2 105.85(5) 1_556 .
Co2 Al3 Al1 59.81(3) 1_556 .
Co2 Al3 Al1 59.81(3) . .
Co2 Al3 Al5 115.75(4) 1_556 .
Co2 Al3 Al5 115.75(4) . .
Al1 Al3 Al5 169.57(7) . .
Co2 Al3 Al4 57.20(3) 1_556 7_655
Co2 Al3 Al4 57.20(3) . 7_655
Al1 Al3 Al4 59.50(5) . 7_655
Al5 Al3 Al4 110.07(6) . 7_655
Co2 Al3 Al6 118.19(5) 1_556 .
Co2 Al3 Al6 50.81(3) . .
Al1 Al3 Al6 59.89(4) . .
Al5 Al3 Al6 125.97(4) . .
Al4 Al3 Al6 101.10(5) 7_655 .
Co2 Al3 Al6 50.81(3) 1_556 1_556
Co2 Al3 Al6 118.19(5) . 1_556
Al1 Al3 Al6 59.89(4) . 1_556
Al5 Al3 Al6 125.97(4) . 1_556
Al4 Al3 Al6 101.10(5) 7_655 1_556
Al6 Al3 Al6 87.59(5) . 1_556
Co2 Al3 Ce1 87.296(14) 1_556 1_556
Co2 Al3 Ce1 163.89(4) . 1_556
Al1 Al3 Ce1 122.79(4) . 1_556
Al5 Al3 Ce1 64.39(3) . 1_556
Al4 Al3 Ce1 138.84(2) 7_655 1_556
Al6 Al3 Ce1 114.89(5) . 1_556
Al6 Al3 Ce1 63.04(3) 1_556 1_556
Co2 Al3 Ce1 163.89(4) 1_556 .
Co2 Al3 Ce1 87.297(14) . .
Al1 Al3 Ce1 122.79(4) . .
Al5 Al3 Ce1 64.40(3) . .
Al4 Al3 Ce1 138.84(2) 7_655 .
Al6 Al3 Ce1 63.04(3) . .
Al6 Al3 Ce1 114.89(5) 1_556 .
Ce1 Al3 Ce1 78.34(3) 1_556 .
Co2 Al4 Co2 105.60(5) 7_666 7_665
Co2 Al4 Al2 115.28(4) 7_666 .
Co2 Al4 Al2 115.28(4) 7_665 .
Co2 Al4 Al1 59.72(3) 7_666 7_665
Co2 Al4 Al1 59.72(3) 7_665 7_665
Al2 Al4 Al1 168.42(7) . 7_665
Co2 Al4 Al3 57.05(3) 7_666 7_665
Co2 Al4 Al3 57.05(3) 7_665 7_665
Al2 Al4 Al3 109.03(6) . 7_665
Al1 Al4 Al3 59.39(5) 7_665 7_665
Co2 Al4 Al9 50.513(19) 7_666 3_556
Co2 Al4 Al9 117.65(5) 7_665 3_556
Al2 Al4 Al9 127.05(3) . 3_556
Al1 Al4 Al9 59.35(3) 7_665 3_556
Al3 Al4 Al9 100.49(4) 7_665 3_556
Co2 Al4 Al9 117.65(5) 7_666 3
Co2 Al4 Al9 50.513(19) 7_665 3
Al2 Al4 Al9 127.05(3) . 3
Al1 Al4 Al9 59.35(3) 7_665 3
Al3 Al4 Al9 100.49(4) 7_665 3
Al9 Al4 Al9 87.34(4) 3_556 3
Co2 Al4 Ce1 164.33(4) 7_666 .
Co2 Al4 Ce1 87.839(15) 7_665 .
Al2 Al4 Ce1 63.93(3) . .
Al1 Al4 Ce1 124.02(4) 7_665 .
Al3 Al4 Ce1 138.62(2) 7_665 .
Al9 Al4 Ce1 116.20(4) 3_556 .
Al9 Al4 Ce1 64.790(18) 3 .
Co2 Al4 Ce1 87.839(15) 7_666 1_556
Co2 Al4 Ce1 164.33(4) 7_665 1_556
Al2 Al4 Ce1 63.93(3) . 1_556
Al1 Al4 Ce1 124.02(4) 7_665 1_556
Al3 Al4 Ce1 138.62(2) 7_665 1_556
Al9 Al4 Ce1 64.790(18) 3_556 1_556
Al9 Al4 Ce1 116.20(4) 3 1_556
Ce1 Al4 Ce1 77.82(3) . 1_556
Co1 Al5 Co1 103.15(5) 3 3_556
Co1 Al5 Al8 56.39(3) 3 3_556
Co1 Al5 Al8 56.39(3) 3_556 3_556
Co1 Al5 Al3 112.37(4) 3 .
Co1 Al5 Al3 112.37(4) 3_556 .
Al8 Al5 Al3 100.70(5) 3_556 .
Co1 Al5 Al2 58.18(3) 3 3_556
Co1 Al5 Al2 58.18(3) 3_556 3_556
Al8 Al5 Al2 59.02(4) 3_556 3_556
Al3 Al5 Al2 159.72(6) . 3_556
Co1 Al5 Al6 117.71(5) 3 3_556
Co1 Al5 Al6 50.44(3) 3_556 3_556
Al8 Al5 Al6 101.19(4) 3_556 3_556
Al3 Al5 Al6 129.49(4) . 3_556
Al2 Al5 Al6 60.89(4) 3_556 3_556
Co1 Al5 Al6 50.44(3) 3 3
Co1 Al5 Al6 117.71(5) 3_556 3
Al8 Al5 Al6 101.19(4) 3_556 3
Al3 Al5 Al6 129.49(4) . 3
Al2 Al5 Al6 60.89(4) 3_556 3
Al6 Al5 Al6 89.39(5) 3_556 3
Co1 Al5 Al1 109.03(4) 3 3_556
Co1 Al5 Al1 109.03(4) 3_556 3_556
Al8 Al5 Al1 148.70(6) 3_556 3_556
Al3 Al5 Al1 110.60(6) . 3_556
Al2 Al5 Al1 89.68(5) 3_556 3_556
Al6 Al5 Al1 58.60(4) 3_556 3_556
Al6 Al5 Al1 58.60(4) 3 3_556
Co1 Al5 Ce1 167.45(4) 3 1_556
Co1 Al5 Ce1 88.854(13) 3_556 1_556
Al8 Al5 Ce1 135.60(2) 3_556 1_556
Al3 Al5 Ce1 65.19(3) . 1_556
Al2 Al5 Ce1 128.18(3) 3_556 1_556
Al6 Al5 Ce1 67.29(3) 3_556 1_556
Al6 Al5 Ce1 120.55(5) 3 1_556
Al1 Al5 Ce1 62.69(3) 3_556 1_556
Co1 Al5 Ce1 88.855(13) 3 .
Co1 Al5 Ce1 167.44(4) 3_556 .
Al8 Al5 Ce1 135.60(2) 3_556 .
Al3 Al5 Ce1 65.19(3) . .
Al2 Al5 Ce1 128.18(3) 3_556 .
Al6 Al5 Ce1 120.55(5) 3_556 .
Al6 Al5 Ce1 67.29(3) 3 .
Al1 Al5 Ce1 62.69(3) 3_556 .
Ce1 Al5 Ce1 78.95(3) 1_556 .
Co1 Al6 Co2 178.13(7) . .
Co1 Al6 Al1 119.02(4) . 1_554
Co2 Al6 Al1 59.93(3) . 1_554
Co1 Al6 Al1 119.02(4) . .
Co2 Al6 Al1 59.92(3) . .
Al1 Al6 Al1 91.81(5) 1_554 .
Co1 Al6 Al2 58.89(3) . .
Co2 Al6 Al2 122.14(4) . .
Al1 Al6 Al2 177.73(6) 1_554 .
Al1 Al6 Al2 88.69(3) . .
Co1 Al6 Al2 58.89(3) . 1_554
Co2 Al6 Al2 122.14(4) . 1_554
Al1 Al6 Al2 88.69(3) 1_554 1_554
Al1 Al6 Al2 177.73(6) . 1_554
Al2 Al6 Al2 90.73(5) . 1_554
Co1 Al6 Al5 58.26(3) . 3_455
Co2 Al6 Al5 120.68(4) . 3_455
Al1 Al6 Al5 60.76(4) 1_554 3_455
Al1 Al6 Al5 121.46(6) . 3_455
Al2 Al6 Al5 117.14(5) . 3_455
Al2 Al6 Al5 56.99(4) 1_554 3_455
Co1 Al6 Al5 58.26(3) . 3_456
Co2 Al6 Al5 120.68(4) . 3_456
Al1 Al6 Al5 121.46(6) 1_554 3_456
Al1 Al6 Al5 60.76(4) . 3_456
Al2 Al6 Al5 56.99(4) . 3_456
Al2 Al6 Al5 117.14(5) 1_554 3_456
Al5 Al6 Al5 89.39(5) 3_455 3_456
Co1 Al6 Al3 124.93(4) . .
Co2 Al6 Al3 56.09(3) . .
Al1 Al6 Al3 116.02(5) 1_554 .
Al1 Al6 Al3 56.26(4) . .
Al2 Al6 Al3 66.05(4) . .
Al2 Al6 Al3 125.38(6) 1_554 .
Al5 Al6 Al3 176.49(6) 3_455 .
Al5 Al6 Al3 91.41(3) 3_456 .
Co1 Al6 Al3 124.93(4) . 1_554
Co2 Al6 Al3 56.09(3) . 1_554
Al1 Al6 Al3 56.26(4) 1_554 1_554
Al1 Al6 Al3 116.02(5) . 1_554
Al2 Al6 Al3 125.38(6) . 1_554
Al2 Al6 Al3 66.05(4) 1_554 1_554
Al5 Al6 Al3 91.41(3) 3_455 1_554
Al5 Al6 Al3 176.49(6) 3_456 1_554
Al3 Al6 Al3 87.59(5) . 1_554
Co1 Al6 Ce1 91.87(4) . .
Co2 Al6 Ce1 90.00(4) . .
Al1 Al6 Ce1 118.87(4) 1_554 .
Al1 Al6 Ce1 118.87(4) . .
Al2 Al6 Ce1 62.68(3) . .
Al2 Al6 Ce1 62.68(3) 1_554 .
Al5 Al6 Ce1 119.67(4) 3_455 .
Al5 Al6 Ce1 119.67(4) 3_456 .
Al3 Al6 Ce1 62.74(3) . .
Al3 Al6 Ce1 62.74(3) 1_554 .
Co1 Al6 Ce1 88.74(4) . 3_455
Co2 Al6 Ce1 89.39(4) . 3_455
Al1 Al6 Ce1 60.79(3) 1_554 3_455
Al1 Al6 Ce1 60.79(3) . 3_455
Al2 Al6 Ce1 117.68(4) . 3_455
Al2 Al6 Ce1 117.68(4) 1_554 3_455
Al5 Al6 Ce1 60.69(3) 3_455 3_455
Al5 Al6 Ce1 60.69(3) 3_456 3_455
Al3 Al6 Ce1 116.88(4) . 3_455
Al3 Al6 Ce1 116.88(4) 1_554 3_455
Ce1 Al6 Ce1 179.39(4) . 3_455
Co2 Al7 Co1 145.66(6) . 7_655
Co2 Al7 Co1 145.90(6) . 3
Co1 Al7 Co1 68.44(4) 7_655 3
Co2 Al7 Al8 136.194(18) . 3_556
Co1 Al7 Al8 53.36(2) 7_655 3_556
Co1 Al7 Al8 53.37(2) 3 3_556
Co2 Al7 Al8 136.194(17) . 3
Co1 Al7 Al8 53.36(2) 7_655 3
Co1 Al7 Al8 53.37(2) 3 3
Al8 Al7 Al8 87.61(4) 3_556 3
Co1 Al8 Co1 109.33(2) 5_566 5_565
Co1 Al8 Co1 70.67(2) 5_566 1_556
Co1 Al8 Co1 180.0 5_565 1_556
Co1 Al8 Co1 180.0 5_566 .
Co1 Al8 Co1 70.68(2) 5_565 .
Co1 Al8 Co1 109.32(2) 1_556 .
Co1 Al8 Al2 60.317(15) 5_566 5_566
Co1 Al8 Al2 60.317(15) 5_565 5_566
Co1 Al8 Al2 119.683(15) 1_556 5_566
Co1 Al8 Al2 119.683(15) . 5_566
Co1 Al8 Al2 119.683(15) 5_566 .
Co1 Al8 Al2 119.683(15) 5_565 .
Co1 Al8 Al2 60.317(15) 1_556 .
Co1 Al8 Al2 60.317(15) . .
Al2 Al8 Al2 180.0 5_566 .
Co1 Al8 Al5 60.140(15) 5_566 7_665
Co1 Al8 Al5 60.140(15) 5_565 7_665
Co1 Al8 Al5 119.860(15) 1_556 7_665
Co1 Al8 Al5 119.861(15) . 7_665
Al2 Al8 Al5 61.70(4) 5_566 7_665
Al2 Al8 Al5 118.30(4) . 7_665
Co1 Al8 Al5 119.860(15) 5_566 3_456
Co1 Al8 Al5 119.860(15) 5_565 3_456
Co1 Al8 Al5 60.140(15) 1_556 3_456
Co1 Al8 Al5 60.139(15) . 3_456
Al2 Al8 Al5 118.30(4) 5_566 3_456
Al2 Al8 Al5 61.70(4) . 3_456
Al5 Al8 Al5 180.0 7_665 3_456
Co1 Al8 Al7 55.61(3) 5_566 7_666
Co1 Al8 Al7 124.37(3) 5_565 7_666
Co1 Al8 Al7 55.63(3) 1_556 7_666
Co1 Al8 Al7 124.39(3) . 7_666
Al2 Al8 Al7 111.88(3) 5_566 7_666
Al2 Al8 Al7 68.12(3) . 7_666
Al5 Al8 Al7 68.44(3) 7_665 7_666
Al5 Al8 Al7 111.56(3) 3_456 7_666
Co1 Al8 Al7 124.39(3) 5_566 3_455
Co1 Al8 Al7 55.63(3) 5_565 3_455
Co1 Al8 Al7 124.37(3) 1_556 3_455
Co1 Al8 Al7 55.61(3) . 3_455
Al2 Al8 Al7 68.12(3) 5_566 3_455
Al2 Al8 Al7 111.88(3) . 3_455
Al5 Al8 Al7 111.56(3) 7_665 3_455
Al5 Al8 Al7 68.44(3) 3_456 3_455
Al7 Al8 Al7 180.0 7_666 3_455
Co1 Al8 Al7 55.63(3) 5_566 3_456
Co1 Al8 Al7 124.39(3) 5_565 3_456
Co1 Al8 Al7 55.61(3) 1_556 3_456
Co1 Al8 Al7 124.37(3) . 3_456
Al2 Al8 Al7 68.12(3) 5_566 3_456
Al2 Al8 Al7 111.88(3) . 3_456
Al5 Al8 Al7 111.56(3) 7_665 3_456
Al5 Al8 Al7 68.44(3) 3_456 3_456
Al7 Al8 Al7 92.39(4) 7_666 3_456
Al7 Al8 Al7 87.61(4) 3_455 3_456
Co1 Al8 Al7 124.37(3) 5_566 7_665
Co1 Al8 Al7 55.61(3) 5_565 7_665
Co1 Al8 Al7 124.39(3) 1_556 7_665
Co1 Al8 Al7 55.63(3) . 7_665
Al2 Al8 Al7 111.88(3) 5_566 7_665
Al2 Al8 Al7 68.12(3) . 7_665
Al5 Al8 Al7 68.44(3) 7_665 7_665
Al5 Al8 Al7 111.56(3) 3_456 7_665
Al7 Al8 Al7 87.61(4) 7_666 7_665
Al7 Al8 Al7 92.39(4) 3_455 7_665
Al7 Al8 Al7 180.0 3_456 7_665
Co2 Al9 Co2 180.0 . 5
Co2 Al9 Al1 60.29(3) . .
Co2 Al9 Al1 119.71(3) 5 .
Co2 Al9 Al1 119.71(3) . 5
Co2 Al9 Al1 60.29(3) 5 5
Al1 Al9 Al1 180.0 . 5
Co2 Al9 Al1 119.71(3) . 5_556
Co2 Al9 Al1 60.29(3) 5 5_556
Al1 Al9 Al1 87.43(4) . 5_556
Al1 Al9 Al1 92.57(4) 5 5_556
Co2 Al9 Al1 60.29(3) . 1_554
Co2 Al9 Al1 119.71(3) 5 1_554
Al1 Al9 Al1 92.57(4) . 1_554
Al1 Al9 Al1 87.43(4) 5 1_554
Al1 Al9 Al1 180.00(7) 5_556 1_554
Co2 Al9 Al4 56.15(2) . 7_655
Co2 Al9 Al4 123.85(2) 5 7_655
Al1 Al9 Al4 56.43(3) . 7_655
Al1 Al9 Al4 123.57(3) 5 7_655
Al1 Al9 Al4 63.56(3) 5_556 7_655
Al1 Al9 Al4 116.44(3) 1_554 7_655
Co2 Al9 Al4 123.85(2) . 3_455
Co2 Al9 Al4 56.15(2) 5 3_455
Al1 Al9 Al4 123.57(3) . 3_455
Al1 Al9 Al4 56.43(3) 5 3_455
Al1 Al9 Al4 116.44(3) 5_556 3_455
Al1 Al9 Al4 63.56(3) 1_554 3_455
Al4 Al9 Al4 180.0 7_655 3_455
Co2 Al9 Al4 56.15(2) . 7_654
Co2 Al9 Al4 123.85(2) 5 7_654
Al1 Al9 Al4 116.44(3) . 7_654
Al1 Al9 Al4 63.56(3) 5 7_654
Al1 Al9 Al4 123.57(3) 5_556 7_654
Al1 Al9 Al4 56.43(3) 1_554 7_654
Al4 Al9 Al4 87.34(4) 7_655 7_654
Al4 Al9 Al4 92.66(4) 3_455 7_654
Co2 Al9 Al4 123.85(2) . 3_456
Co2 Al9 Al4 56.15(2) 5 3_456
Al1 Al9 Al4 63.56(3) . 3_456
Al1 Al9 Al4 116.44(3) 5 3_456
Al1 Al9 Al4 56.43(3) 5_556 3_456
Al1 Al9 Al4 123.57(3) 1_554 3_456
Al4 Al9 Al4 92.66(4) 7_655 3_456
Al4 Al9 Al4 87.34(4) 3_455 3_456
Al4 Al9 Al4 180.00(6) 7_654 3_456
Co2 Al9 Ce1 88.969(14) . 7_655
Co2 Al9 Ce1 91.031(14) 5 7_655
Al1 Al9 Ce1 118.20(3) . 7_655
Al1 Al9 Ce1 61.80(3) 5 7_655
Al1 Al9 Ce1 61.80(3) 5_556 7_655
Al1 Al9 Ce1 118.20(3) 1_554 7_655
Al4 Al9 Ce1 61.87(2) 7_655 7_655
Al4 Al9 Ce1 118.13(2) 3_455 7_655
Al4 Al9 Ce1 61.87(2) 7_654 7_655
Al4 Al9 Ce1 118.13(2) 3_456 7_655
Co2 Al9 Ce1 91.031(14) . 3_455
Co2 Al9 Ce1 88.969(14) 5 3_455
Al1 Al9 Ce1 61.80(3) . 3_455
Al1 Al9 Ce1 118.20(3) 5 3_455
Al1 Al9 Ce1 118.20(3) 5_556 3_455
Al1 Al9 Ce1 61.80(3) 1_554 3_455
Al4 Al9 Ce1 118.13(2) 7_655 3_455
Al4 Al9 Ce1 61.87(2) 3_455 3_455
Al4 Al9 Ce1 118.13(2) 7_654 3_455
Al4 Al9 Ce1 61.87(2) 3_456 3_455
Ce1 Al9 Ce1 180.0 7_655 3_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 Al1 3.1452(10) 3_556
Ce1 Al1 3.1452(10) 3
Ce1 Al2 3.1461(10) 1_554
Ce1 Al2 3.1461(10) .
Ce1 Al5 3.1633(10) .
Ce1 Al5 3.1634(10) 1_554
Ce1 Al3 3.1840(10) .
Ce1 Al3 3.1840(10) 1_554
Ce1 Al6 3.1927(13) .
Ce1 Al4 3.2018(10) 1_554
Ce1 Al4 3.2018(10) .
Ce1 Al9 3.2848(2) 3
Co1 Al6 2.3269(13) .
Co1 Al8 2.4652(3) .
Co1 Al8 2.4652(3) 1_554
Co1 Al7 2.5360(14) 7_665
Co1 Al7 2.5350(14) 3_455
Co1 Al5 2.5669(9) 3_455
Co1 Al5 2.5669(9) 3_456
Co1 Al2 2.5700(9) .
Co1 Al2 2.5700(9) 1_554
Co1 Co1 2.8517(11) 5_565
Co2 Al9 2.3461(5) .
Co2 Al6 2.3537(13) .
Co2 Al7 2.4643(14) .
Co2 Al3 2.5205(9) .
Co2 Al3 2.5205(9) 1_554
Co2 Al4 2.5248(9) 7_654
Co2 Al4 2.5248(9) 7_655
Co2 Al1 2.6029(9) .
Co2 Al1 2.6029(9) 1_554
Al1 Co2 2.6029(9) 1_556
Al1 Al3 2.6918(19) .
Al1 Al4 2.6948(18) 7_655
Al1 Al9 2.7823(9) .
Al1 Al9 2.7823(9) 1_556
Al1 Al6 2.8001(12) 1_556
Al1 Al6 2.8001(12) .
Al1 Al5 2.8628(18) 3_456
Al1 Ce1 3.1453(10) 3_455
Al1 Ce1 3.1453(10) 3_456
Al2 Co1 2.5700(9) 1_556
Al2 Al8 2.6414(13) .
Al2 Al4 2.6829(19) .
Al2 Al5 2.7125(18) 3_456
Al2 Al6 2.8261(13) .
Al2 Al6 2.8261(13) 1_556
Al2 Ce1 3.1462(10) 1_556
Al3 Co2 2.5205(9) 1_556
Al3 Al5 2.703(2) .
Al3 Al4 2.7385(18) 7_655
Al3 Al6 2.9058(13) .
Al3 Al6 2.9058(13) 1_556
Al3 Ce1 3.1840(10) 1_556
Al4 Co2 2.5248(9) 7_666
Al4 Co2 2.5248(9) 7_665
Al4 Al1 2.6949(18) 7_665
Al4 Al3 2.7385(18) 7_665
Al4 Al9 2.9122(10) 3_556
Al4 Al9 2.9122(10) 3
Al4 Ce1 3.2019(10) 1_556
Al5 Co1 2.5670(9) 3
Al5 Co1 2.5670(9) 3_556
Al5 Al8 2.6482(12) 3_556
Al5 Al2 2.7126(18) 3_556
Al5 Al6 2.8592(13) 3_556
Al5 Al6 2.8592(13) 3
Al5 Al1 2.8627(18) 3_556
Al5 Ce1 3.1633(10) 1_556
Al6 Al1 2.8001(12) 1_554
Al6 Al2 2.8261(13) 1_554
Al6 Al5 2.8592(13) 3_455
Al6 Al5 2.8592(13) 3_456
Al6 Al3 2.9059(13) 1_554
Al6 Ce1 3.3465(13) 3_455
Al7 Co1 2.5360(14) 7_655
Al7 Co1 2.5350(14) 3
Al7 Al8 2.9051(9) 3_556
Al7 Al8 2.9051(9) 3
Al8 Co1 2.4652(3) 5_566
Al8 Co1 2.4652(3) 5_565
Al8 Co1 2.4652(3) 1_556
Al8 Al2 2.6414(13) 5_566
Al8 Al5 2.6481(12) 7_665
Al8 Al5 2.6481(12) 3_456
Al8 Al7 2.9051(9) 7_666
Al8 Al7 2.9051(9) 3_455
Al8 Al7 2.9051(9) 3_456
Al8 Al7 2.9051(9) 7_665
Al9 Co2 2.3462(5) 5
Al9 Al1 2.7823(9) 5
Al9 Al1 2.7823(9) 5_556
Al9 Al1 2.7823(9) 1_554
Al9 Al4 2.9123(10) 7_655
Al9 Al4 2.9123(10) 3_455
Al9 Al4 2.9123(10) 7_654
Al9 Al4 2.9123(10) 3_456
Al9 Ce1 3.2848(2) 7_655
Al9 Ce1 3.2848(2) 3_455
