#------------------------------------------------------------------------------
#$Date: 2015-08-05 20:10:24 +0300 (Wed, 05 Aug 2015) $
#$Revision: 152785 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/31/4513197.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_4513197
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 Co2 Sm'
_chemical_formula_sum            'Al8 Co2 Sm'
_chemical_formula_weight         484.05
_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
;
2015-03-20 # Formatted by publCIF
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4159(6)
_cell_length_b                   14.3366(7)
_cell_length_c                   3.9831(2)
_cell_measurement_temperature    300(2)
_cell_volume                     709.00(6)
_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      300(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0684
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.998
_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       -4
_diffrn_reflns_number            17919
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.487
_diffrn_reflns_theta_min         2.842
_diffrn_source                   'I\mS microfocus tube'
_exptl_absorpt_coefficient_mu    13.682
_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    4.535
_exptl_crystal_description       Fragment
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.796
_refine_diff_density_min         -1.669
_refine_diff_density_rms         0.378
_refine_ls_extinction_coef       0.0038(4)
_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   1.081
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     70
_refine_ls_number_reflns         1227
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0519P)²+1.1827P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0751
_refine_ls_wR_factor_ref         0.0766
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1165
_reflns_number_total             1227
_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               4513197
_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.
;
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
Sm1 Sm 0.34072(2) 0.31860(2) 0.0000 0.00633(11) Uani 1 2 d S T P
Co1 Co 0.03465(5) 0.40587(3) 0.0000 0.00451(14) Uani 1 2 d S T P
Co2 Co 0.15186(4) 0.09645(4) 0.0000 0.00278(14) Uani 1 2 d S T P
Al1 Al 0.02488(11) 0.13203(8) 0.5000 0.0043(2) Uani 1 2 d S T P
Al2 Al 0.16078(9) 0.37873(9) 0.5000 0.0046(3) Uani 1 2 d S T P
Al3 Al 0.23627(11) 0.17348(8) 0.5000 0.0052(2) Uani 1 2 d S T P
Al4 Al 0.33187(10) 0.49076(9) 0.5000 0.0051(2) Uani 1 2 d S T P
Al5 Al 0.45251(12) 0.18034(7) 0.5000 0.0049(2) Uani 1 2 d S T P
Al6 Al 0.09658(9) 0.25308(7) 0.0000 0.0049(2) Uani 1 2 d S T P
Al7 Al 0.33983(9) 0.04444(10) 0.0000 0.0075(3) Uani 1 2 d S T P
Al8 Al 0.0000 0.5000 0.5000 0.0056(3) Uani 1 4 d S T P
Al9 Al 0.0000 0.0000 0.0000 0.0044(3) 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
Al Al 0.0645 0.0514 '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'
Sm Sm -0.1638 3.4418 '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 Sm1 Al1 79.52(3) 7_665 7_664
Al1 Sm1 Al2 150.79(4) 7_665 1_554
Al1 Sm1 Al2 93.14(3) 7_664 1_554
Al1 Sm1 Al2 93.14(3) 7_665 .
Al1 Sm1 Al2 150.79(4) 7_664 .
Al2 Sm1 Al2 79.50(3) 1_554 .
Al1 Sm1 Al5 103.00(3) 7_665 1_554
Al1 Sm1 Al5 53.99(3) 7_664 1_554
Al2 Sm1 Al5 94.95(3) 1_554 1_554
Al2 Sm1 Al5 154.03(3) . 1_554
Al1 Sm1 Al5 53.99(3) 7_665 .
Al1 Sm1 Al5 103.00(3) 7_664 .
Al2 Sm1 Al5 154.04(3) 1_554 .
Al2 Sm1 Al5 94.96(3) . .
Al5 Sm1 Al5 78.91(3) 1_554 .
Al1 Sm1 Al3 92.75(2) 7_665 .
Al1 Sm1 Al3 148.71(3) 7_664 .
Al2 Sm1 Al3 106.92(3) 1_554 .
Al2 Sm1 Al3 58.98(3) . .
Al5 Sm1 Al3 99.55(3) 1_554 .
Al5 Sm1 Al3 50.55(4) . .
Al1 Sm1 Al3 148.71(3) 7_665 1_554
Al1 Sm1 Al3 92.75(2) 7_664 1_554
Al2 Sm1 Al3 58.98(3) 1_554 1_554
Al2 Sm1 Al3 106.91(3) . 1_554
Al5 Sm1 Al3 50.55(4) 1_554 1_554
Al5 Sm1 Al3 99.55(3) . 1_554
Al3 Sm1 Al3 78.18(3) . 1_554
Al1 Sm1 Al4 56.44(3) 7_665 .
Al1 Sm1 Al4 104.48(3) 7_664 .
Al2 Sm1 Al4 99.28(3) 1_554 .
Al2 Sm1 Al4 50.11(3) . .
Al5 Sm1 Al4 154.97(3) 1_554 .
Al5 Sm1 Al4 96.23(2) . .
Al3 Sm1 Al4 95.88(2) . .
Al3 Sm1 Al4 153.35(3) 1_554 .
Al1 Sm1 Al4 104.48(3) 7_665 1_554
Al1 Sm1 Al4 56.44(3) 7_664 1_554
Al2 Sm1 Al4 50.10(3) 1_554 1_554
Al2 Sm1 Al4 99.28(3) . 1_554
Al5 Sm1 Al4 96.23(2) 1_554 1_554
Al5 Sm1 Al4 154.97(3) . 1_554
Al3 Sm1 Al4 153.36(3) . 1_554
Al3 Sm1 Al4 95.88(2) 1_554 1_554
Al4 Sm1 Al4 77.74(3) . 1_554
Al1 Sm1 Al6 140.238(16) 7_665 .
Al1 Sm1 Al6 140.238(16) 7_664 .
Al2 Sm1 Al6 52.90(2) 1_554 .
Al2 Sm1 Al6 52.90(2) . .
Al5 Sm1 Al6 103.64(3) 1_554 .
Al5 Sm1 Al6 103.64(3) . .
Al3 Sm1 Al6 54.04(3) . .
Al3 Sm1 Al6 54.04(3) 1_554 .
Al4 Sm1 Al6 101.37(3) . .
Al4 Sm1 Al6 101.37(3) 1_554 .
Al1 Sm1 Al9 51.287(18) 7_665 3
Al1 Sm1 Al9 51.287(18) 7_664 3
Al2 Sm1 Al9 102.35(2) 1_554 3
Al2 Sm1 Al9 102.35(2) . 3
Al5 Sm1 Al9 103.61(2) 1_554 3
Al5 Sm1 Al9 103.61(2) . 3
Al3 Sm1 Al9 140.609(15) . 3
Al3 Sm1 Al9 140.610(15) 1_554 3
Al4 Sm1 Al9 53.26(2) . 3
Al4 Sm1 Al9 53.26(2) 1_554 3
Al6 Sm1 Al9 144.468(19) . 3
Al6 Co1 Al8 125.404(10) . .
Al6 Co1 Al8 125.404(10) . 1_554
Al8 Co1 Al8 109.158(19) . 1_554
Al6 Co1 Al7 125.75(5) . 7_565
Al8 Co1 Al7 71.04(2) . 7_565
Al8 Co1 Al7 71.04(2) 1_554 7_565
Al6 Co1 Al7 122.55(5) . 3
Al8 Co1 Al7 70.985(18) . 3
Al8 Co1 Al7 70.985(18) 1_554 3
Al7 Co1 Al7 111.70(4) 7_565 3
Al6 Co1 Al5 71.09(3) . 7_564
Al8 Co1 Al5 146.27(4) . 7_564
Al8 Co1 Al5 64.01(2) 1_554 7_564
Al7 Co1 Al5 75.75(4) 7_565 7_564
Al7 Co1 Al5 128.81(2) 3 7_564
Al6 Co1 Al5 71.09(3) . 7_565
Al8 Co1 Al5 64.01(2) . 7_565
Al8 Co1 Al5 146.27(4) 1_554 7_565
Al7 Co1 Al5 75.75(4) 7_565 7_565
Al7 Co1 Al5 128.81(2) 3 7_565
Al5 Co1 Al5 102.36(5) 7_564 7_565
Al6 Co1 Al2 69.78(3) . .
Al8 Co1 Al2 63.78(2) . .
Al8 Co1 Al2 145.54(4) 1_554 .
Al7 Co1 Al2 128.97(2) 7_565 .
Al7 Co1 Al2 75.07(4) 3 .
Al5 Co1 Al2 140.87(4) 7_564 .
Al5 Co1 Al2 64.22(4) 7_565 .
Al6 Co1 Al2 69.78(3) . 1_554
Al8 Co1 Al2 145.54(4) . 1_554
Al8 Co1 Al2 63.78(2) 1_554 1_554
Al7 Co1 Al2 128.97(2) 7_565 1_554
Al7 Co1 Al2 75.07(4) 3 1_554
Al5 Co1 Al2 64.22(4) 7_564 1_554
Al5 Co1 Al2 140.87(4) 7_565 1_554
Al2 Co1 Al2 101.97(4) . 1_554
Al6 Co1 Co1 178.34(4) . 5_565
Al8 Co1 Co1 54.579(10) . 5_565
Al8 Co1 Co1 54.579(10) 1_554 5_565
Al7 Co1 Co1 55.91(4) 7_565 5_565
Al7 Co1 Co1 55.79(3) 3 5_565
Al5 Co1 Co1 109.85(3) 7_564 5_565
Al5 Co1 Co1 109.85(3) 7_565 5_565
Al2 Co1 Co1 109.28(3) . 5_565
Al2 Co1 Co1 109.28(3) 1_554 5_565
Al9 Co2 Al6 109.26(4) . .
Al9 Co2 Al7 126.03(5) . .
Al6 Co2 Al7 124.71(5) . .
Al9 Co2 Al3 126.70(3) . 1_554
Al6 Co2 Al3 72.60(3) . 1_554
Al7 Co2 Al3 74.68(4) . 1_554
Al9 Co2 Al3 126.70(3) . .
Al6 Co2 Al3 72.60(3) . .
Al7 Co2 Al3 74.68(4) . .
Al3 Co2 Al3 105.21(5) 1_554 .
Al9 Co2 Al4 73.02(3) . 3_545
Al6 Co2 Al4 126.92(3) . 3_545
Al7 Co2 Al4 74.91(4) . 3_545
Al3 Co2 Al4 66.55(3) 1_554 3_545
Al3 Co2 Al4 149.59(5) . 3_545
Al9 Co2 Al4 73.02(3) . 3_546
Al6 Co2 Al4 126.92(3) . 3_546
Al7 Co2 Al4 74.91(4) . 3_546
Al3 Co2 Al4 149.59(5) 1_554 3_546
Al3 Co2 Al4 66.55(3) . 3_546
Al4 Co2 Al4 104.98(5) 3_545 3_546
Al9 Co2 Al1 68.02(3) . .
Al6 Co2 Al1 68.52(3) . .
Al7 Co2 Al1 129.76(2) . .
Al3 Co2 Al1 141.11(4) 1_554 .
Al3 Co2 Al1 63.70(4) . .
Al4 Co2 Al1 141.04(4) 3_545 .
Al4 Co2 Al1 63.77(4) 3_546 .
Al9 Co2 Al1 68.02(3) . 1_554
Al6 Co2 Al1 68.52(3) . 1_554
Al7 Co2 Al1 129.76(2) . 1_554
Al3 Co2 Al1 63.70(4) 1_554 1_554
Al3 Co2 Al1 141.11(4) . 1_554
Al4 Co2 Al1 63.77(4) 3_545 1_554
Al4 Co2 Al1 141.04(4) 3_546 1_554
Al1 Co2 Al1 100.48(5) . 1_554
Co2 Al1 Co2 100.48(5) . 1_556
Co2 Al1 Al3 56.63(3) . .
Co2 Al1 Al3 56.63(3) 1_556 .
Co2 Al1 Al4 56.67(3) . 3_546
Co2 Al1 Al4 56.67(3) 1_556 3_546
Al3 Al1 Al4 61.47(5) . 3_546
Co2 Al1 Al9 51.647(17) . .
Co2 Al1 Al9 119.14(5) 1_556 .
Al3 Al1 Al9 105.08(4) . .
Al4 Al1 Al9 63.85(3) 3_546 .
Co2 Al1 Al9 119.14(5) . 1_556
Co2 Al1 Al9 51.646(17) 1_556 1_556
Al3 Al1 Al9 105.08(4) . 1_556
Al4 Al1 Al9 63.85(3) 3_546 1_556
Al9 Al1 Al9 92.16(3) . 1_556
Co2 Al1 Al6 118.52(5) . 1_556
Co2 Al1 Al6 51.61(3) 1_556 1_556
Al3 Al1 Al6 63.33(4) . 1_556
Al4 Al1 Al6 104.90(5) 3_546 1_556
Al9 Al1 Al6 167.56(6) . 1_556
Al9 Al1 Al6 86.978(16) 1_556 1_556
Co2 Al1 Al6 51.61(3) . .
Co2 Al1 Al6 118.52(5) 1_556 .
Al3 Al1 Al6 63.32(4) . .
Al4 Al1 Al6 104.90(5) 3_546 .
Al9 Al1 Al6 86.978(16) . .
Al9 Al1 Al6 167.56(6) 1_556 .
Al6 Al1 Al6 91.20(5) 1_556 .
Co2 Al1 Al5 112.31(3) . 7_565
Co2 Al1 Al5 112.31(3) 1_556 7_565
Al3 Al1 Al5 95.71(5) . 7_565
Al4 Al1 Al5 157.19(6) 3_546 7_565
Al9 Al1 Al5 127.87(3) . 7_565
Al9 Al1 Al5 127.87(3) 1_556 7_565
Al6 Al1 Al5 60.70(3) 1_556 7_565
Al6 Al1 Al5 60.71(3) . 7_565
Co2 Al1 Al4 111.95(3) . 7_565
Co2 Al1 Al4 111.95(3) 1_556 7_565
Al3 Al1 Al4 156.46(6) . 7_565
Al4 Al1 Al4 94.98(5) 3_546 7_565
Al9 Al1 Al4 60.31(3) . 7_565
Al9 Al1 Al4 60.31(3) 1_556 7_565
Al6 Al1 Al4 128.75(3) 1_556 7_565
Al6 Al1 Al4 128.75(3) . 7_565
Al5 Al1 Al4 107.83(5) 7_565 7_565
Co2 Al1 Sm1 89.996(12) . 7_565
Co2 Al1 Sm1 169.51(4) 1_556 7_565
Al3 Al1 Sm1 131.76(3) . 7_565
Al4 Al1 Sm1 130.94(3) 3_546 7_565
Al9 Al1 Sm1 67.223(17) . 7_565
Al9 Al1 Sm1 122.29(4) 1_556 7_565
Al6 Al1 Sm1 123.36(5) 1_556 7_565
Al6 Al1 Sm1 68.66(3) . 7_565
Al5 Al1 Sm1 63.37(3) 7_565 7_565
Al4 Al1 Sm1 62.79(3) 7_565 7_565
Co2 Al1 Sm1 169.51(4) . 7_566
Co2 Al1 Sm1 89.996(12) 1_556 7_566
Al3 Al1 Sm1 131.76(3) . 7_566
Al4 Al1 Sm1 130.94(3) 3_546 7_566
Al9 Al1 Sm1 122.29(4) . 7_566
Al9 Al1 Sm1 67.223(17) 1_556 7_566
Al6 Al1 Sm1 68.66(3) 1_556 7_566
Al6 Al1 Sm1 123.36(5) . 7_566
Al5 Al1 Sm1 63.37(3) 7_565 7_566
Al4 Al1 Sm1 62.79(3) 7_565 7_566
Sm1 Al1 Sm1 79.52(3) 7_565 7_566
Co1 Al2 Co1 101.97(4) . 1_556
Co1 Al2 Al8 55.91(2) . .
Co1 Al2 Al8 55.91(2) 1_556 .
Co1 Al2 Al4 113.31(4) . .
Co1 Al2 Al4 113.32(4) 1_556 .
Al8 Al2 Al4 101.85(6) . .
Co1 Al2 Al5 57.77(3) . 7_565
Co1 Al2 Al5 57.77(3) 1_556 7_565
Al8 Al2 Al5 59.19(3) . 7_565
Al4 Al2 Al5 161.04(7) . 7_565
Co1 Al2 Al6 51.05(3) . .
Co1 Al2 Al6 118.43(5) 1_556 .
Al8 Al2 Al6 101.99(4) . .
Al4 Al2 Al6 127.94(3) . .
Al5 Al2 Al6 61.93(3) 7_565 .
Co1 Al2 Al6 118.43(5) . 1_556
Co1 Al2 Al6 51.05(3) 1_556 1_556
Al8 Al2 Al6 101.99(4) . 1_556
Al4 Al2 Al6 127.94(3) . 1_556
Al5 Al2 Al6 61.93(3) 7_565 1_556
Al6 Al2 Al6 90.63(5) . 1_556
Co1 Al2 Sm1 167.71(4) . 1_556
Co1 Al2 Sm1 89.052(13) 1_556 1_556
Al8 Al2 Sm1 136.28(2) . 1_556
Al4 Al2 Sm1 66.09(3) . 1_556
Al5 Al2 Sm1 126.55(4) 7_565 1_556
Al6 Al2 Sm1 118.74(5) . 1_556
Al6 Al2 Sm1 64.63(3) 1_556 1_556
Co1 Al2 Sm1 89.052(13) . .
Co1 Al2 Sm1 167.71(4) 1_556 .
Al8 Al2 Sm1 136.28(3) . .
Al4 Al2 Sm1 66.09(3) . .
Al5 Al2 Sm1 126.55(4) 7_565 .
Al6 Al2 Sm1 64.63(3) . .
Al6 Al2 Sm1 118.74(5) 1_556 .
Sm1 Al2 Sm1 79.50(3) 1_556 .
Co2 Al3 Co2 105.20(5) . 1_556
Co2 Al3 Al5 115.72(4) . .
Co2 Al3 Al5 115.72(4) 1_556 .
Co2 Al3 Al1 59.67(3) . .
Co2 Al3 Al1 59.67(3) 1_556 .
Al5 Al3 Al1 169.34(6) . .
Co2 Al3 Al4 56.79(3) . 3_546
Co2 Al3 Al4 56.79(3) 1_556 3_546
Al5 Al3 Al4 110.00(5) . 3_546
Al1 Al3 Al4 59.34(5) . 3_546
Co2 Al3 Al6 51.15(3) . .
Co2 Al3 Al6 118.21(5) 1_556 .
Al5 Al3 Al6 126.01(3) . .
Al1 Al3 Al6 59.97(4) . .
Al4 Al3 Al6 101.08(4) 3_546 .
Co2 Al3 Al6 118.21(5) . 1_556
Co2 Al3 Al6 51.15(3) 1_556 1_556
Al5 Al3 Al6 126.01(3) . 1_556
Al1 Al3 Al6 59.97(4) . 1_556
Al4 Al3 Al6 101.08(4) 3_546 1_556
Al6 Al3 Al6 87.62(5) . 1_556
Co2 Al3 Sm1 87.760(13) . .
Co2 Al3 Sm1 164.31(4) 1_556 .
Al5 Al3 Sm1 64.25(3) . .
Al1 Al3 Sm1 123.09(4) . .
Al4 Al3 Sm1 138.85(2) 3_546 .
Al6 Al3 Sm1 63.24(3) . .
Al6 Al3 Sm1 115.01(4) 1_556 .
Co2 Al3 Sm1 164.31(4) . 1_556
Co2 Al3 Sm1 87.761(13) 1_556 1_556
Al5 Al3 Sm1 64.25(3) . 1_556
Al1 Al3 Sm1 123.09(4) . 1_556
Al4 Al3 Sm1 138.85(2) 3_546 1_556
Al6 Al3 Sm1 115.01(4) . 1_556
Al6 Al3 Sm1 63.24(3) 1_556 1_556
Sm1 Al3 Sm1 78.18(3) . 1_556
Co2 Al4 Co2 104.98(5) 3_556 3
Co2 Al4 Al2 115.35(4) 3_556 .
Co2 Al4 Al2 115.35(4) 3 .
Co2 Al4 Al1 59.56(3) 3_556 3_556
Co2 Al4 Al1 59.56(3) 3 3_556
Al2 Al4 Al1 168.38(7) . 3_556
Co2 Al4 Al3 56.66(3) 3_556 3_556
Co2 Al4 Al3 56.66(3) 3 3_556
Al2 Al4 Al3 109.19(6) . 3_556
Al1 Al4 Al3 59.19(5) 3_556 3_556
Co2 Al4 Al9 50.740(18) 3_556 3_556
Co2 Al4 Al9 117.46(5) 3 3_556
Al2 Al4 Al9 127.17(3) . 3_556
Al1 Al4 Al9 59.24(3) 3_556 3_556
Al3 Al4 Al9 100.28(4) 3_556 3_556
Co2 Al4 Al9 117.46(5) 3_556 3
Co2 Al4 Al9 50.740(18) 3 3
Al2 Al4 Al9 127.17(3) . 3
Al1 Al4 Al9 59.24(3) 3_556 3
Al3 Al4 Al9 100.28(4) 3_556 3
Al9 Al4 Al9 87.19(4) 3_556 3
Co2 Al4 Al1 107.01(4) 3_556 7_665
Co2 Al4 Al1 107.01(4) 3 7_665
Al2 Al4 Al1 106.60(6) . 7_665
Al1 Al4 Al1 85.01(5) 3_556 7_665
Al3 Al4 Al1 144.20(6) 3_556 7_665
Al9 Al4 Al1 56.27(2) 3_556 7_665
Al9 Al4 Al1 56.27(2) 3 7_665
Co2 Al4 Sm1 88.211(14) 3_556 1_556
Co2 Al4 Sm1 164.68(4) 3 1_556
Al2 Al4 Sm1 63.80(3) . 1_556
Al1 Al4 Sm1 124.17(4) 3_556 1_556
Al3 Al4 Sm1 138.66(2) 3_556 1_556
Al9 Al4 Sm1 65.032(17) 3_556 1_556
Al9 Al4 Sm1 116.32(4) 3 1_556
Al1 Al4 Sm1 60.77(3) 7_665 1_556
Co2 Al4 Sm1 164.68(4) 3_556 .
Co2 Al4 Sm1 88.212(14) 3 .
Al2 Al4 Sm1 63.80(3) . .
Al1 Al4 Sm1 124.17(4) 3_556 .
Al3 Al4 Sm1 138.66(2) 3_556 .
Al9 Al4 Sm1 116.32(4) 3_556 .
Al9 Al4 Sm1 65.032(17) 3 .
Al1 Al4 Sm1 60.77(3) 7_665 .
Sm1 Al4 Sm1 77.74(3) 1_556 .
Co1 Al5 Co1 102.36(5) 7_665 7_666
Co1 Al5 Al8 55.94(2) 7_665 3_546
Co1 Al5 Al8 55.94(2) 7_666 3_546
Co1 Al5 Al3 112.40(4) 7_665 .
Co1 Al5 Al3 112.40(4) 7_666 .
Al8 Al5 Al3 100.75(4) 3_546 .
Co1 Al5 Al2 58.02(3) 7_665 7_665
Co1 Al5 Al2 58.02(3) 7_666 7_665
Al8 Al5 Al2 59.02(4) 3_546 7_665
Al3 Al5 Al2 159.77(6) . 7_665
Co1 Al5 Al1 109.40(4) 7_665 7_665
Co1 Al5 Al1 109.40(4) 7_666 7_665
Al8 Al5 Al1 148.68(6) 3_546 7_665
Al3 Al5 Al1 110.57(5) . 7_665
Al2 Al5 Al1 89.66(5) 7_665 7_665
Co1 Al5 Al6 117.21(6) 7_665 7_666
Co1 Al5 Al6 50.60(3) 7_666 7_666
Al8 Al5 Al6 100.81(4) 3_546 7_666
Al3 Al5 Al6 129.89(3) . 7_666
Al2 Al5 Al6 60.42(4) 7_665 7_666
Al1 Al5 Al6 58.80(3) 7_665 7_666
Co1 Al5 Al6 50.60(3) 7_665 7_665
Co1 Al5 Al6 117.21(6) 7_666 7_665
Al8 Al5 Al6 100.81(4) 3_546 7_665
Al3 Al5 Al6 129.89(3) . 7_665
Al2 Al5 Al6 60.42(4) 7_665 7_665
Al1 Al5 Al6 58.80(3) 7_665 7_665
Al6 Al5 Al6 88.98(5) 7_666 7_665
Co1 Al5 Sm1 89.277(12) 7_665 .
Co1 Al5 Sm1 167.85(3) 7_666 .
Al8 Al5 Sm1 135.65(2) 3_546 .
Al3 Al5 Sm1 65.20(3) . .
Al2 Al5 Sm1 128.15(4) 7_665 .
Al1 Al5 Sm1 62.64(3) 7_665 .
Al6 Al5 Sm1 120.77(4) 7_666 .
Al6 Al5 Sm1 67.73(3) 7_665 .
Co1 Al5 Sm1 167.85(3) 7_665 1_556
Co1 Al5 Sm1 89.277(12) 7_666 1_556
Al8 Al5 Sm1 135.65(2) 3_546 1_556
Al3 Al5 Sm1 65.20(3) . 1_556
Al2 Al5 Sm1 128.15(4) 7_665 1_556
Al1 Al5 Sm1 62.64(3) 7_665 1_556
Al6 Al5 Sm1 67.73(3) 7_666 1_556
Al6 Al5 Sm1 120.77(4) 7_665 1_556
Sm1 Al5 Sm1 78.91(3) . 1_556
Co1 Al6 Co2 177.65(6) . .
Co1 Al6 Al1 118.79(4) . .
Co2 Al6 Al1 59.87(3) . .
Co1 Al6 Al1 118.79(4) . 1_554
Co2 Al6 Al1 59.87(3) . 1_554
Al1 Al6 Al1 91.20(5) . 1_554
Co1 Al6 Al2 59.17(3) . .
Co2 Al6 Al2 122.13(4) . .
Al1 Al6 Al2 89.04(3) . .
Al1 Al6 Al2 177.68(5) 1_554 .
Co1 Al6 Al2 59.17(3) . 1_554
Co2 Al6 Al2 122.13(4) . 1_554
Al1 Al6 Al2 177.68(5) . 1_554
Al1 Al6 Al2 89.04(3) 1_554 1_554
Al2 Al6 Al2 90.63(5) . 1_554
Co1 Al6 Al5 58.31(3) . 7_564
Co2 Al6 Al5 120.34(4) . 7_564
Al1 Al6 Al5 120.58(5) . 7_564
Al1 Al6 Al5 60.49(3) 1_554 7_564
Al2 Al6 Al5 117.47(4) . 7_564
Al2 Al6 Al5 57.65(4) 1_554 7_564
Co1 Al6 Al5 58.31(3) . 7_565
Co2 Al6 Al5 120.34(4) . 7_565
Al1 Al6 Al5 60.49(3) . 7_565
Al1 Al6 Al5 120.58(5) 1_554 7_565
Al2 Al6 Al5 57.65(4) . 7_565
Al2 Al6 Al5 117.47(4) 1_554 7_565
Al5 Al6 Al5 88.98(5) 7_564 7_565
Co1 Al6 Al3 125.03(3) . 1_554
Co2 Al6 Al3 56.25(3) . 1_554
Al1 Al6 Al3 116.11(4) . 1_554
Al1 Al6 Al3 56.70(4) 1_554 1_554
Al2 Al6 Al3 125.15(5) . 1_554
Al2 Al6 Al3 65.88(3) 1_554 1_554
Al5 Al6 Al3 91.58(3) 7_564 1_554
Al5 Al6 Al3 176.17(5) 7_565 1_554
Co1 Al6 Al3 125.03(3) . .
Co2 Al6 Al3 56.25(3) . .
Al1 Al6 Al3 56.70(4) . .
Al1 Al6 Al3 116.11(5) 1_554 .
Al2 Al6 Al3 65.88(3) . .
Al2 Al6 Al3 125.15(5) 1_554 .
Al5 Al6 Al3 176.17(5) 7_564 .
Al5 Al6 Al3 91.58(3) 7_565 .
Al3 Al6 Al3 87.62(5) 1_554 .
Co1 Al6 Sm1 92.12(4) . .
Co2 Al6 Sm1 90.22(4) . .
Al1 Al6 Sm1 119.29(4) . .
Al1 Al6 Sm1 119.30(4) 1_554 .
Al2 Al6 Sm1 62.47(3) . .
Al2 Al6 Sm1 62.47(3) 1_554 .
Al5 Al6 Sm1 120.12(4) 7_564 .
Al5 Al6 Sm1 120.12(4) 7_565 .
Al3 Al6 Sm1 62.71(3) 1_554 .
Al3 Al6 Sm1 62.71(3) . .
Co1 Al6 Sm1 88.59(4) . 7_565
Co2 Al6 Sm1 89.07(4) . 7_565
Al1 Al6 Sm1 60.30(3) . 7_565
Al1 Al6 Sm1 60.30(3) 1_554 7_565
Al2 Al6 Sm1 117.95(3) . 7_565
Al2 Al6 Sm1 117.95(3) 1_554 7_565
Al5 Al6 Sm1 60.30(3) 7_564 7_565
Al5 Al6 Sm1 60.30(3) 7_565 7_565
Al3 Al6 Sm1 116.84(3) 1_554 7_565
Al3 Al6 Sm1 116.84(3) . 7_565
Sm1 Al6 Sm1 179.29(3) . 7_565
Co2 Al7 Co1 145.87(7) . 7_665
Co2 Al7 Co1 145.83(6) . 3_545
Co1 Al7 Co1 68.30(4) 7_665 3_545
Co2 Al7 Al8 136.358(16) . 3_546
Co1 Al7 Al8 53.22(2) 7_665 3_546
Co1 Al7 Al8 53.20(2) 3_545 3_546
Co2 Al7 Al8 136.358(16) . 3_545
Co1 Al7 Al8 53.22(2) 7_665 3_545
Co1 Al7 Al8 53.20(2) 3_545 3_545
Al8 Al7 Al8 87.28(3) 3_546 3_545
Co1 Al8 Co1 180.0 . 5_566
Co1 Al8 Co1 70.843(19) . 5_565
Co1 Al8 Co1 109.157(19) 5_566 5_565
Co1 Al8 Co1 109.157(19) . 1_556
Co1 Al8 Co1 70.843(19) 5_566 1_556
Co1 Al8 Co1 180.000(19) 5_565 1_556
Co1 Al8 Al2 60.303(15) . .
Co1 Al8 Al2 119.697(15) 5_566 .
Co1 Al8 Al2 119.697(15) 5_565 .
Co1 Al8 Al2 60.303(15) 1_556 .
Co1 Al8 Al2 119.697(15) . 5_566
Co1 Al8 Al2 60.303(15) 5_566 5_566
Co1 Al8 Al2 60.303(15) 5_565 5_566
Co1 Al8 Al2 119.697(15) 1_556 5_566
Al2 Al8 Al2 180.0 . 5_566
Co1 Al8 Al5 60.051(15) . 7_565
Co1 Al8 Al5 119.951(15) 5_566 7_565
Co1 Al8 Al5 119.951(15) 5_565 7_565
Co1 Al8 Al5 60.049(15) 1_556 7_565
Al2 Al8 Al5 61.79(4) . 7_565
Al2 Al8 Al5 118.21(4) 5_566 7_565
Co1 Al8 Al5 119.949(15) . 3_556
Co1 Al8 Al5 60.049(15) 5_566 3_556
Co1 Al8 Al5 60.049(15) 5_565 3_556
Co1 Al8 Al5 119.951(15) 1_556 3_556
Al2 Al8 Al5 118.21(4) . 3_556
Al2 Al8 Al5 61.79(4) 5_566 3_556
Al5 Al8 Al5 180.0 7_565 3_556
Co1 Al8 Al7 55.73(3) . 7_565
Co1 Al8 Al7 124.27(3) 5_566 7_565
Co1 Al8 Al7 55.82(3) 5_565 7_565
Co1 Al8 Al7 124.18(3) 1_556 7_565
Al2 Al8 Al7 112.00(3) . 7_565
Al2 Al8 Al7 68.00(3) 5_566 7_565
Al5 Al8 Al7 68.38(3) 7_565 7_565
Al5 Al8 Al7 111.62(3) 3_556 7_565
Co1 Al8 Al7 124.27(3) . 3_556
Co1 Al8 Al7 55.73(3) 5_566 3_556
Co1 Al8 Al7 124.18(3) 5_565 3_556
Co1 Al8 Al7 55.82(3) 1_556 3_556
Al2 Al8 Al7 68.00(3) . 3_556
Al2 Al8 Al7 112.00(3) 5_566 3_556
Al5 Al8 Al7 111.62(3) 7_565 3_556
Al5 Al8 Al7 68.38(3) 3_556 3_556
Al7 Al8 Al7 180.0 7_565 3_556
Co1 Al8 Al7 124.18(3) . 7_566
Co1 Al8 Al7 55.82(3) 5_566 7_566
Co1 Al8 Al7 124.27(3) 5_565 7_566
Co1 Al8 Al7 55.73(3) 1_556 7_566
Al2 Al8 Al7 112.00(3) . 7_566
Al2 Al8 Al7 68.00(3) 5_566 7_566
Al5 Al8 Al7 68.38(3) 7_565 7_566
Al5 Al8 Al7 111.62(3) 3_556 7_566
Al7 Al8 Al7 87.28(3) 7_565 7_566
Al7 Al8 Al7 92.72(3) 3_556 7_566
Co1 Al8 Al7 55.82(3) . 3
Co1 Al8 Al7 124.18(3) 5_566 3
Co1 Al8 Al7 55.73(3) 5_565 3
Co1 Al8 Al7 124.27(3) 1_556 3
Al2 Al8 Al7 68.00(3) . 3
Al2 Al8 Al7 112.00(3) 5_566 3
Al5 Al8 Al7 111.62(3) 7_565 3
Al5 Al8 Al7 68.38(3) 3_556 3
Al7 Al8 Al7 92.72(3) 7_565 3
Al7 Al8 Al7 87.28(3) 3_556 3
Al7 Al8 Al7 180.0 7_566 3
Co2 Al9 Co2 180.0 5 .
Co2 Al9 Al1 60.33(3) 5 5
Co2 Al9 Al1 119.67(3) . 5
Co2 Al9 Al1 60.33(3) 5 5_556
Co2 Al9 Al1 119.67(3) . 5_556
Al1 Al9 Al1 92.16(3) 5 5_556
Co2 Al9 Al1 119.67(3) 5 1_554
Co2 Al9 Al1 60.33(3) . 1_554
Al1 Al9 Al1 87.84(3) 5 1_554
Al1 Al9 Al1 180.00(6) 5_556 1_554
Co2 Al9 Al1 119.67(3) 5 .
Co2 Al9 Al1 60.33(3) . .
Al1 Al9 Al1 180.0 5 .
Al1 Al9 Al1 87.84(3) 5_556 .
Al1 Al9 Al1 92.16(3) 1_554 .
Co2 Al9 Al4 56.24(2) 5 7_564
Co2 Al9 Al4 123.76(2) . 7_564
Al1 Al9 Al4 56.90(3) 5 7_564
Al1 Al9 Al4 116.57(3) 5_556 7_564
Al1 Al9 Al4 63.43(3) 1_554 7_564
Al1 Al9 Al4 123.10(3) . 7_564
Co2 Al9 Al4 123.76(2) 5 3_546
Co2 Al9 Al4 56.24(2) . 3_546
Al1 Al9 Al4 123.10(3) 5 3_546
Al1 Al9 Al4 63.43(3) 5_556 3_546
Al1 Al9 Al4 116.57(3) 1_554 3_546
Al1 Al9 Al4 56.90(3) . 3_546
Al4 Al9 Al4 180.00(6) 7_564 3_546
Co2 Al9 Al4 56.24(2) 5 7_565
Co2 Al9 Al4 123.76(2) . 7_565
Al1 Al9 Al4 116.57(3) 5 7_565
Al1 Al9 Al4 56.90(3) 5_556 7_565
Al1 Al9 Al4 123.10(3) 1_554 7_565
Al1 Al9 Al4 63.43(3) . 7_565
Al4 Al9 Al4 87.19(3) 7_564 7_565
Al4 Al9 Al4 92.81(3) 3_546 7_565
Co2 Al9 Al4 123.76(2) 5 3_545
Co2 Al9 Al4 56.24(2) . 3_545
Al1 Al9 Al4 63.43(3) 5 3_545
Al1 Al9 Al4 123.10(3) 5_556 3_545
Al1 Al9 Al4 56.90(3) 1_554 3_545
Al1 Al9 Al4 116.57(3) . 3_545
Al4 Al9 Al4 92.81(3) 7_564 3_545
Al4 Al9 Al4 87.19(3) 3_546 3_545
Al4 Al9 Al4 180.00(4) 7_565 3_545
Co2 Al9 Sm1 89.005(14) 5 7_565
Co2 Al9 Sm1 90.994(14) . 7_565
Al1 Al9 Sm1 118.51(2) 5 7_565
Al1 Al9 Sm1 118.51(2) 5_556 7_565
Al1 Al9 Sm1 61.49(2) 1_554 7_565
Al1 Al9 Sm1 61.49(2) . 7_565
Al4 Al9 Sm1 61.71(2) 7_564 7_565
Al4 Al9 Sm1 118.29(2) 3_546 7_565
Al4 Al9 Sm1 61.71(2) 7_565 7_565
Al4 Al9 Sm1 118.29(2) 3_545 7_565
Co2 Al9 Sm1 90.995(14) 5 3_545
Co2 Al9 Sm1 89.006(14) . 3_545
Al1 Al9 Sm1 61.49(2) 5 3_545
Al1 Al9 Sm1 61.49(2) 5_556 3_545
Al1 Al9 Sm1 118.51(2) 1_554 3_545
Al1 Al9 Sm1 118.51(2) . 3_545
Al4 Al9 Sm1 118.29(2) 7_564 3_545
Al4 Al9 Sm1 61.71(2) 3_546 3_545
Al4 Al9 Sm1 118.29(2) 7_565 3_545
Al4 Al9 Sm1 61.71(2) 3_545 3_545
Sm1 Al9 Sm1 180.0 7_565 3_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 Al1 3.1137(10) 7_665
Sm1 Al1 3.1137(10) 7_664
Sm1 Al2 3.1145(9) 1_554
Sm1 Al2 3.1146(9) .
Sm1 Al5 3.1339(9) 1_554
Sm1 Al5 3.1340(9) .
Sm1 Al3 3.1586(9) .
Sm1 Al3 3.1586(9) 1_554
Sm1 Al4 3.1734(10) .
Sm1 Al4 3.1734(10) 1_554
Sm1 Al6 3.1735(12) .
Sm1 Al9 3.2671(2) 3
Co1 Al6 2.3215(11) .
Co1 Al8 2.4439(3) .
Co1 Al8 2.4439(3) 1_554
Co1 Al7 2.5216(13) 7_565
Co1 Al7 2.5251(14) 3
Co1 Al5 2.5562(8) 7_564
Co1 Al5 2.5562(8) 7_565
Co1 Al2 2.5633(8) .
Co1 Al2 2.5633(8) 1_554
Co1 Co1 2.8329(10) 5_565
Co2 Al9 2.3382(5) .
Co2 Al6 2.3481(11) .
Co2 Al7 2.4500(14) .
Co2 Al3 2.5069(8) 1_554
Co2 Al3 2.5069(8) .
Co2 Al4 2.5106(8) 3_545
Co2 Al4 2.5106(8) 3_546
Co2 Al1 2.5907(9) .
Co2 Al1 2.5907(9) 1_554
Al1 Co2 2.5907(9) 1_556
Al1 Al3 2.6910(19) .
Al1 Al4 2.6953(18) 3_546
Al1 Al9 2.7649(8) .
Al1 Al9 2.7649(8) 1_556
Al1 Al6 2.7875(11) 1_556
Al1 Al6 2.7875(11) .
Al1 Al5 2.8360(15) 7_565
Al1 Al4 2.9735(17) 7_565
Al1 Sm1 3.1137(10) 7_565
Al1 Sm1 3.1137(10) 7_566
Al2 Co1 2.5633(8) 1_556
Al2 Al8 2.6473(12) .
Al2 Al4 2.6631(19) .
Al2 Al5 2.7211(19) 7_565
Al2 Al6 2.8012(12) .
Al2 Al6 2.8012(12) 1_556
Al2 Sm1 3.1146(9) 1_556
Al3 Co2 2.5069(8) 1_556
Al3 Al5 2.687(2) .
Al3 Al4 2.7528(17) 3_546
Al3 Al6 2.8769(12) .
Al3 Al6 2.8769(12) 1_556
Al3 Sm1 3.1586(9) 1_556
Al4 Co2 2.5106(8) 3_556
Al4 Co2 2.5106(8) 3
Al4 Al1 2.6954(18) 3_556
Al4 Al3 2.7529(17) 3_556
Al4 Al9 2.8881(9) 3_556
Al4 Al9 2.8881(9) 3
Al4 Al1 2.9735(17) 7_665
Al4 Sm1 3.1733(10) 1_556
Al5 Co1 2.5561(8) 7_665
Al5 Co1 2.5561(8) 7_666
Al5 Al8 2.6518(11) 3_546
Al5 Al2 2.7211(19) 7_665
Al5 Al1 2.8361(15) 7_665
Al5 Al6 2.8420(12) 7_666
Al5 Al6 2.8420(12) 7_665
Al5 Sm1 3.1340(9) 1_556
Al6 Al1 2.7876(11) 1_554
Al6 Al2 2.8012(12) 1_554
Al6 Al5 2.8420(12) 7_564
Al6 Al5 2.8420(12) 7_565
Al6 Al3 2.8769(12) 1_554
Al6 Sm1 3.3388(12) 7_565
Al7 Co1 2.5216(13) 7_665
Al7 Co1 2.5251(14) 3_545
Al7 Al8 2.8857(9) 3_546
Al7 Al8 2.8857(9) 3_545
Al8 Co1 2.4439(3) 5_566
Al8 Co1 2.4439(3) 5_565
Al8 Co1 2.4439(3) 1_556
Al8 Al2 2.6473(12) 5_566
Al8 Al5 2.6519(11) 7_565
Al8 Al5 2.6519(11) 3_556
Al8 Al7 2.8857(9) 7_565
Al8 Al7 2.8857(9) 3_556
Al8 Al7 2.8857(9) 7_566
Al8 Al7 2.8857(9) 3
Al9 Co2 2.3382(5) 5
Al9 Al1 2.7649(8) 5
Al9 Al1 2.7649(8) 5_556
Al9 Al1 2.7649(8) 1_554
Al9 Al4 2.8881(9) 7_564
Al9 Al4 2.8881(9) 3_546
Al9 Al4 2.8881(9) 7_565
Al9 Al4 2.8881(9) 3_545
Al9 Sm1 3.2671(2) 7_565
Al9 Sm1 3.2671(2) 3_545
