#------------------------------------------------------------------------------
#$Date: 2015-08-05 20:10:24 +0300 (Wed, 05 Aug 2015) $
#$Revision: 152785 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/31/4513195.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_4513195
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 Pr'
_chemical_formula_sum            'Al8 Co2 Pr'
_chemical_formula_weight         474.61
_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
;
2015-05-22 # Formatted by publCIF
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4602(4)
_cell_length_b                   14.3743(5)
_cell_length_c                   4.01010(10)
_cell_measurement_temperature    293(2)
_cell_volume                     718.24(4)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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  0.0261
_diffrn_reflns_av_unetI/netI     0.0128
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.997
_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            13872
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.541
_diffrn_reflns_theta_min         2.834
_diffrn_source                   'I\mS microfocus tube'
_exptl_absorpt_coefficient_mu    12.114
_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    4.389
_exptl_crystal_description       fragment
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.798
_refine_diff_density_min         -0.759
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       0.00068(12)
_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   1.047
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     70
_refine_ls_number_reflns         1248
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0170
_refine_ls_R_factor_gt           0.0138
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0210P)²+0.3666P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0331
_refine_ls_wR_factor_ref         0.0350
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1136
_reflns_number_total             1248
_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               4513195
_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.
;
_exptl_crystal_f_000'            871.87
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
Pr1 Pr 0.34050(2) 0.31843(2) 0.0000 0.00729(5) Uani 1 2 d S T P
Co1 Co 0.03472(2) 0.40578(2) 0.0000 0.00691(7) Uani 1 2 d S T P
Co2 Co 0.15167(2) 0.09649(2) 0.0000 0.00437(7) Uani 1 2 d S T P
Al1 Al 0.02543(5) 0.13205(5) 0.5000 0.00608(13) Uani 1 2 d S T P
Al2 Al 0.16001(5) 0.37913(5) 0.5000 0.00652(14) Uani 1 2 d S T P
Al3 Al 0.23637(6) 0.17268(5) 0.5000 0.00680(14) Uani 1 2 d S T P
Al4 Al 0.33153(5) 0.49120(5) 0.5000 0.00674(14) Uani 1 2 d S T P
Al5 Al 0.45265(6) 0.17981(5) 0.5000 0.00637(14) Uani 1 2 d S T P
Al6 Al 0.09601(5) 0.25318(4) 0.0000 0.00691(14) Uani 1 2 d S T P
Al7 Al 0.34000(5) 0.04462(5) 0.0000 0.00900(15) Uani 1 2 d S T P
Al8 Al 0.0000 0.5000 0.5000 0.00634(19) Uani 1 4 d S T P
Al9 Al 0.0000 0.0000 0.0000 0.00651(19) 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'
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
Al1 Pr1 Al1 79.479(16) 7_665 7_664
Al1 Pr1 Al2 150.73(2) 7_665 1_554
Al1 Pr1 Al2 93.153(14) 7_664 1_554
Al1 Pr1 Al2 93.154(14) 7_665 .
Al1 Pr1 Al2 150.73(2) 7_664 .
Al2 Pr1 Al2 79.466(15) 1_554 .
Al1 Pr1 Al5 53.937(17) 7_665 .
Al1 Pr1 Al5 102.963(16) 7_664 .
Al2 Pr1 Al5 154.148(19) 1_554 .
Al2 Pr1 Al5 94.993(13) . .
Al1 Pr1 Al5 102.963(16) 7_665 1_554
Al1 Pr1 Al5 53.937(17) 7_664 1_554
Al2 Pr1 Al5 94.993(13) 1_554 1_554
Al2 Pr1 Al5 154.147(19) . 1_554
Al5 Pr1 Al5 78.967(16) . 1_554
Al1 Pr1 Al3 92.652(13) 7_665 .
Al1 Pr1 Al3 148.561(19) 7_664 .
Al2 Pr1 Al3 107.097(16) 1_554 .
Al2 Pr1 Al3 59.148(18) . .
Al5 Pr1 Al3 50.429(19) . .
Al5 Pr1 Al3 99.529(17) 1_554 .
Al1 Pr1 Al3 148.561(19) 7_665 1_554
Al1 Pr1 Al3 92.652(13) 7_664 1_554
Al2 Pr1 Al3 59.148(18) 1_554 1_554
Al2 Pr1 Al3 107.097(16) . 1_554
Al5 Pr1 Al3 99.529(17) . 1_554
Al5 Pr1 Al3 50.430(19) 1_554 1_554
Al3 Pr1 Al3 78.263(16) . 1_554
Al1 Pr1 Al6 140.260(8) 7_665 .
Al1 Pr1 Al6 140.260(8) 7_664 .
Al2 Pr1 Al6 52.887(13) 1_554 .
Al2 Pr1 Al6 52.887(13) . .
Al5 Pr1 Al6 103.743(16) . .
Al5 Pr1 Al6 103.743(16) 1_554 .
Al3 Pr1 Al6 54.239(14) . .
Al3 Pr1 Al6 54.239(14) 1_554 .
Al1 Pr1 Al4 56.489(16) 7_665 .
Al1 Pr1 Al4 104.513(16) 7_664 .
Al2 Pr1 Al4 99.203(16) 1_554 .
Al2 Pr1 Al4 50.010(18) . .
Al5 Pr1 Al4 96.182(13) . .
Al5 Pr1 Al4 154.968(18) 1_554 .
Al3 Pr1 Al4 95.871(13) . .
Al3 Pr1 Al4 153.470(17) 1_554 .
Al6 Pr1 Al4 101.266(15) . .
Al1 Pr1 Al4 104.514(16) 7_665 1_554
Al1 Pr1 Al4 56.490(16) 7_664 1_554
Al2 Pr1 Al4 50.008(18) 1_554 1_554
Al2 Pr1 Al4 99.202(16) . 1_554
Al5 Pr1 Al4 154.969(18) . 1_554
Al5 Pr1 Al4 96.183(13) 1_554 1_554
Al3 Pr1 Al4 153.470(17) . 1_554
Al3 Pr1 Al4 95.871(13) 1_554 1_554
Al6 Pr1 Al4 101.265(15) . 1_554
Al4 Pr1 Al4 77.776(17) . 1_554
Al1 Pr1 Al9 51.270(11) 7_665 3
Al1 Pr1 Al9 51.270(11) 7_664 3
Al2 Pr1 Al9 102.303(14) 1_554 3
Al2 Pr1 Al9 102.304(14) . 3
Al5 Pr1 Al9 103.549(13) . 3
Al5 Pr1 Al9 103.549(13) 1_554 3
Al3 Pr1 Al9 140.543(8) . 3
Al3 Pr1 Al9 140.543(8) 1_554 3
Al6 Pr1 Al9 144.402(12) . 3
Al4 Pr1 Al9 53.313(11) . 3
Al4 Pr1 Al9 53.314(11) 1_554 3
Al6 Co1 Al8 125.327(6) . .
Al6 Co1 Al8 125.327(6) . 1_554
Al8 Co1 Al8 109.319(12) . 1_554
Al6 Co1 Al7 125.57(3) . 7_565
Al8 Co1 Al7 71.083(11) . 7_565
Al8 Co1 Al7 71.083(11) 1_554 7_565
Al6 Co1 Al7 122.77(3) . 3
Al8 Co1 Al7 71.000(11) . 3
Al8 Co1 Al7 71.000(11) 1_554 3
Al7 Co1 Al7 111.66(2) 7_565 3
Al6 Co1 Al5 71.222(19) . 7_564
Al8 Co1 Al5 146.28(2) . 7_564
Al8 Co1 Al5 63.671(13) 1_554 7_564
Al7 Co1 Al5 75.683(19) 7_565 7_564
Al7 Co1 Al5 128.565(13) 3 7_564
Al6 Co1 Al5 71.222(19) . 7_565
Al8 Co1 Al5 63.671(13) . 7_565
Al8 Co1 Al5 146.28(2) 1_554 7_565
Al7 Co1 Al5 75.683(19) 7_565 7_565
Al7 Co1 Al5 128.565(13) 3 7_565
Al5 Co1 Al5 102.83(3) 7_564 7_565
Al6 Co1 Al2 70.09(2) . .
Al8 Co1 Al2 63.424(14) . .
Al8 Co1 Al2 145.64(2) 1_554 .
Al7 Co1 Al2 128.672(12) 7_565 .
Al7 Co1 Al2 75.12(2) 3 .
Al5 Co1 Al2 141.31(3) 7_564 .
Al5 Co1 Al2 63.947(19) 7_565 .
Al6 Co1 Al2 70.09(2) . 1_554
Al8 Co1 Al2 145.64(2) . 1_554
Al8 Co1 Al2 63.424(14) 1_554 1_554
Al7 Co1 Al2 128.672(12) 7_565 1_554
Al7 Co1 Al2 75.12(2) 3 1_554
Al5 Co1 Al2 63.947(19) 7_564 1_554
Al5 Co1 Al2 141.31(3) 7_565 1_554
Al2 Co1 Al2 102.56(2) . 1_554
Al6 Co1 Co1 178.52(2) . 5_565
Al8 Co1 Co1 54.660(6) . 5_565
Al8 Co1 Co1 54.660(6) 1_554 5_565
Al7 Co1 Co1 55.91(2) 7_565 5_565
Al7 Co1 Co1 55.747(19) 3 5_565
Al5 Co1 Co1 109.608(18) 7_564 5_565
Al5 Co1 Co1 109.608(18) 7_565 5_565
Al2 Co1 Co1 109.08(2) . 5_565
Al2 Co1 Co1 109.08(2) 1_554 5_565
Al9 Co2 Al6 109.16(2) . .
Al9 Co2 Al7 126.10(2) . .
Al6 Co2 Al7 124.74(3) . .
Al9 Co2 Al3 126.550(14) . 1_554
Al6 Co2 Al3 72.994(19) . 1_554
Al7 Co2 Al3 74.46(2) . 1_554
Al9 Co2 Al3 126.551(14) . .
Al6 Co2 Al3 72.994(19) . .
Al7 Co2 Al3 74.46(2) . .
Al3 Co2 Al3 105.64(3) 1_554 .
Al9 Co2 Al4 73.245(17) . 3_545
Al6 Co2 Al4 126.742(15) . 3_545
Al7 Co2 Al4 74.874(19) . 3_545
Al3 Co2 Al4 65.97(2) 1_554 3_545
Al3 Co2 Al4 149.33(2) . 3_545
Al9 Co2 Al4 73.245(17) . 3_546
Al6 Co2 Al4 126.742(15) . 3_546
Al7 Co2 Al4 74.874(19) . 3_546
Al3 Co2 Al4 149.34(2) 1_554 3_546
Al3 Co2 Al4 65.97(2) . 3_546
Al4 Co2 Al4 105.39(3) 3_545 3_546
Al9 Co2 Al1 68.190(16) . 1_554
Al6 Co2 Al1 68.527(19) . 1_554
Al7 Co2 Al1 129.517(12) . 1_554
Al3 Co2 Al1 63.485(19) 1_554 1_554
Al3 Co2 Al1 141.52(3) . 1_554
Al4 Co2 Al1 63.559(19) 3_545 1_554
Al4 Co2 Al1 141.44(2) 3_546 1_554
Al9 Co2 Al1 68.190(16) . .
Al6 Co2 Al1 68.527(19) . .
Al7 Co2 Al1 129.518(12) . .
Al3 Co2 Al1 141.52(3) 1_554 .
Al3 Co2 Al1 63.486(19) . .
Al4 Co2 Al1 141.43(2) 3_545 .
Al4 Co2 Al1 63.559(19) 3_546 .
Al1 Co2 Al1 100.96(3) 1_554 .
Co2 Al1 Co2 100.96(3) 1_556 .
Co2 Al1 Al3 56.763(15) 1_556 .
Co2 Al1 Al3 56.762(14) . .
Co2 Al1 Al4 56.805(16) 1_556 3_546
Co2 Al1 Al4 56.805(16) . 3_546
Al3 Al1 Al4 61.17(3) . 3_546
Co2 Al1 Al9 119.42(3) 1_556 .
Co2 Al1 Al9 51.548(10) . .
Al3 Al1 Al9 105.04(2) . .
Al4 Al1 Al9 64.069(16) 3_546 .
Co2 Al1 Al9 51.548(10) 1_556 1_556
Co2 Al1 Al9 119.42(3) . 1_556
Al3 Al1 Al9 105.04(2) . 1_556
Al4 Al1 Al9 64.069(17) 3_546 1_556
Al9 Al1 Al9 92.35(2) . 1_556
Co2 Al1 Al6 51.627(16) 1_556 1_556
Co2 Al1 Al6 119.02(3) . 1_556
Al3 Al1 Al6 63.78(2) . 1_556
Al4 Al1 Al6 105.04(2) 3_546 1_556
Al9 Al1 Al6 167.98(3) . 1_556
Al9 Al1 Al6 86.779(10) 1_556 1_556
Co2 Al1 Al6 119.02(3) 1_556 .
Co2 Al1 Al6 51.627(16) . .
Al3 Al1 Al6 63.78(2) . .
Al4 Al1 Al6 105.04(2) 3_546 .
Al9 Al1 Al6 86.780(10) . .
Al9 Al1 Al6 167.98(3) 1_556 .
Al6 Al1 Al6 91.58(3) 1_556 .
Co2 Al1 Al5 112.26(2) 1_556 7_565
Co2 Al1 Al5 112.26(2) . 7_565
Al3 Al1 Al5 96.01(3) . 7_565
Al4 Al1 Al5 157.18(3) 3_546 7_565
Al9 Al1 Al5 127.683(16) . 7_565
Al9 Al1 Al5 127.683(16) 1_556 7_565
Al6 Al1 Al5 60.648(19) 1_556 7_565
Al6 Al1 Al5 60.647(19) . 7_565
Co2 Al1 Al4 111.82(2) 1_556 7_565
Co2 Al1 Al4 111.82(2) . 7_565
Al3 Al1 Al4 156.28(3) . 7_565
Al4 Al1 Al4 95.11(3) 3_546 7_565
Al9 Al1 Al4 60.275(15) . 7_565
Al9 Al1 Al4 60.275(15) 1_556 7_565
Al6 Al1 Al4 128.431(18) 1_556 7_565
Al6 Al1 Al4 128.431(18) . 7_565
Al5 Al1 Al4 107.71(3) 7_565 7_565
Co2 Al1 Pr1 169.24(2) 1_556 7_565
Co2 Al1 Pr1 89.775(6) . 7_565
Al3 Al1 Pr1 131.912(18) . 7_565
Al4 Al1 Pr1 130.981(18) 3_546 7_565
Al9 Al1 Pr1 67.044(9) . 7_565
Al9 Al1 Pr1 122.17(2) 1_556 7_565
Al6 Al1 Pr1 123.23(3) 1_556 7_565
Al6 Al1 Pr1 68.375(15) . 7_565
Al5 Al1 Pr1 63.336(16) 7_565 7_565
Al4 Al1 Pr1 62.724(15) 7_565 7_565
Co2 Al1 Pr1 89.775(6) 1_556 7_566
Co2 Al1 Pr1 169.24(2) . 7_566
Al3 Al1 Pr1 131.911(18) . 7_566
Al4 Al1 Pr1 130.981(18) 3_546 7_566
Al9 Al1 Pr1 122.17(2) . 7_566
Al9 Al1 Pr1 67.044(9) 1_556 7_566
Al6 Al1 Pr1 68.375(15) 1_556 7_566
Al6 Al1 Pr1 123.23(3) . 7_566
Al5 Al1 Pr1 63.336(16) 7_565 7_566
Al4 Al1 Pr1 62.724(15) 7_565 7_566
Pr1 Al1 Pr1 79.480(16) 7_565 7_566
Co1 Al2 Co1 102.56(2) 1_556 .
Co1 Al2 Al8 56.226(14) 1_556 .
Co1 Al2 Al8 56.226(14) . .
Co1 Al2 Al4 113.29(2) 1_556 .
Co1 Al2 Al4 113.29(2) . .
Al8 Al2 Al4 101.92(3) . .
Co1 Al2 Al5 57.941(14) 1_556 7_565
Co1 Al2 Al5 57.941(14) . 7_565
Al8 Al2 Al5 59.224(19) . 7_565
Al4 Al2 Al5 161.14(4) . 7_565
Co1 Al2 Al6 118.63(3) 1_556 .
Co1 Al2 Al6 50.835(16) . .
Al8 Al2 Al6 102.05(2) . .
Al4 Al2 Al6 127.806(19) . .
Al5 Al2 Al6 62.01(2) 7_565 .
Co1 Al2 Al6 50.835(16) 1_556 1_556
Co1 Al2 Al6 118.64(3) . 1_556
Al8 Al2 Al6 102.05(2) . 1_556
Al4 Al2 Al6 127.806(19) . 1_556
Al5 Al2 Al6 62.01(2) 7_565 1_556
Al6 Al2 Al6 90.77(3) . 1_556
Co1 Al2 Pr1 167.35(2) 1_556 .
Co1 Al2 Pr1 88.756(7) . .
Al8 Al2 Pr1 136.324(14) . .
Al4 Al2 Pr1 66.101(17) . .
Al5 Al2 Pr1 126.49(2) 7_565 .
Al6 Al2 Pr1 64.483(15) . .
Al6 Al2 Pr1 118.64(3) 1_556 .
Co1 Al2 Pr1 88.756(7) 1_556 1_556
Co1 Al2 Pr1 167.35(2) . 1_556
Al8 Al2 Pr1 136.324(14) . 1_556
Al4 Al2 Pr1 66.101(17) . 1_556
Al5 Al2 Pr1 126.49(2) 7_565 1_556
Al6 Al2 Pr1 118.64(3) . 1_556
Al6 Al2 Pr1 64.483(15) 1_556 1_556
Pr1 Al2 Pr1 79.465(15) . 1_556
Co2 Al3 Co2 105.64(3) . 1_556
Co2 Al3 Al1 59.752(16) . .
Co2 Al3 Al1 59.751(16) 1_556 .
Co2 Al3 Al5 115.823(19) . .
Co2 Al3 Al5 115.823(19) 1_556 .
Al1 Al3 Al5 169.65(4) . .
Co2 Al3 Al4 57.091(15) . 3_546
Co2 Al3 Al4 57.091(15) 1_556 3_546
Al1 Al3 Al4 59.50(3) . 3_546
Al5 Al3 Al4 110.15(3) . 3_546
Co2 Al3 Al6 118.12(3) . 1_556
Co2 Al3 Al6 50.962(15) 1_556 1_556
Al1 Al3 Al6 59.872(19) . 1_556
Al5 Al3 Al6 125.96(2) . 1_556
Al4 Al3 Al6 101.15(2) 3_546 1_556
Co2 Al3 Al6 50.963(15) . .
Co2 Al3 Al6 118.12(3) 1_556 .
Al1 Al3 Al6 59.872(19) . .
Al5 Al3 Al6 125.96(2) . .
Al4 Al3 Al6 101.15(2) 3_546 .
Al6 Al3 Al6 87.43(3) 1_556 .
Co2 Al3 Pr1 87.445(8) . .
Co2 Al3 Pr1 163.96(2) 1_556 .
Al1 Al3 Pr1 122.80(2) . .
Al5 Al3 Pr1 64.329(16) . .
Al4 Al3 Pr1 138.877(12) 3_546 .
Al6 Al3 Pr1 114.79(3) 1_556 .
Al6 Al3 Pr1 63.066(15) . .
Co2 Al3 Pr1 163.96(2) . 1_556
Co2 Al3 Pr1 87.446(8) 1_556 1_556
Al1 Al3 Pr1 122.80(2) . 1_556
Al5 Al3 Pr1 64.329(16) . 1_556
Al4 Al3 Pr1 138.877(12) 3_546 1_556
Al6 Al3 Pr1 63.067(15) 1_556 1_556
Al6 Al3 Pr1 114.79(3) . 1_556
Pr1 Al3 Pr1 78.263(16) . 1_556
Co2 Al4 Co2 105.39(3) 3_556 3
Co2 Al4 Al2 115.321(19) 3_556 .
Co2 Al4 Al2 115.321(19) 3 .
Co2 Al4 Al1 59.636(16) 3_556 3_556
Co2 Al4 Al1 59.636(16) 3 3_556
Al2 Al4 Al1 168.37(4) . 3_556
Co2 Al4 Al3 56.943(16) 3_556 3_556
Co2 Al4 Al3 56.943(16) 3 3_556
Al2 Al4 Al3 109.04(3) . 3_556
Al1 Al4 Al3 59.33(3) 3_556 3_556
Co2 Al4 Al9 50.581(10) 3_556 3_556
Co2 Al4 Al9 117.57(2) 3 3_556
Al2 Al4 Al9 127.092(19) . 3_556
Al1 Al4 Al9 59.335(15) 3_556 3_556
Al3 Al4 Al9 100.46(2) 3_556 3_556
Co2 Al4 Al9 117.57(2) 3_556 3
Co2 Al4 Al9 50.581(9) 3 3
Al2 Al4 Al9 127.092(19) . 3
Al1 Al4 Al9 59.335(15) 3_556 3
Al3 Al4 Al9 100.46(2) 3_556 3
Al9 Al4 Al9 87.269(18) 3_556 3
Co2 Al4 Al1 106.742(19) 3_556 7_665
Co2 Al4 Al1 106.742(19) 3 7_665
Al2 Al4 Al1 106.74(3) . 7_665
Al1 Al4 Al1 84.89(3) 3_556 7_665
Al3 Al4 Al1 144.22(3) 3_556 7_665
Al9 Al4 Al1 56.161(13) 3_556 7_665
Al9 Al4 Al1 56.161(13) 3 7_665
Co2 Al4 Pr1 87.970(8) 3_556 1_556
Co2 Al4 Pr1 164.43(2) 3 1_556
Al2 Al4 Pr1 63.890(18) . 1_556
Al1 Al4 Pr1 124.092(19) 3_556 1_556
Al3 Al4 Pr1 138.630(12) 3_556 1_556
Al9 Al4 Pr1 64.870(9) 3_556 1_556
Al9 Al4 Pr1 116.22(2) 3 1_556
Al1 Al4 Pr1 60.787(16) 7_665 1_556
Co2 Al4 Pr1 164.43(2) 3_556 .
Co2 Al4 Pr1 87.970(8) 3 .
Al2 Al4 Pr1 63.889(18) . .
Al1 Al4 Pr1 124.092(19) 3_556 .
Al3 Al4 Pr1 138.630(12) 3_556 .
Al9 Al4 Pr1 116.22(2) 3_556 .
Al9 Al4 Pr1 64.870(9) 3 .
Al1 Al4 Pr1 60.788(16) 7_665 .
Pr1 Al4 Pr1 77.776(17) 1_556 .
Co1 Al5 Co1 102.83(3) 7_665 7_666
Co1 Al5 Al8 56.198(14) 7_665 3_546
Co1 Al5 Al8 56.198(14) 7_666 3_546
Co1 Al5 Al3 112.34(2) 7_665 .
Co1 Al5 Al3 112.34(2) 7_666 .
Al8 Al5 Al3 100.68(3) 3_546 .
Co1 Al5 Al2 58.112(16) 7_665 7_665
Co1 Al5 Al2 58.112(16) 7_666 7_665
Al8 Al5 Al2 58.99(2) 3_546 7_665
Al3 Al5 Al2 159.67(3) . 7_665
Co1 Al5 Al1 109.15(2) 7_665 7_665
Co1 Al5 Al1 109.15(2) 7_666 7_665
Al8 Al5 Al1 148.60(3) 3_546 7_665
Al3 Al5 Al1 110.72(3) . 7_665
Al2 Al5 Al1 89.62(3) 7_665 7_665
Co1 Al5 Al6 117.50(3) 7_665 7_666
Co1 Al5 Al6 50.428(16) 7_666 7_666
Al8 Al5 Al6 100.94(2) 3_546 7_666
Al3 Al5 Al6 129.681(18) . 7_666
Al2 Al5 Al6 60.68(2) 7_665 7_666
Al1 Al5 Al6 58.720(19) 7_665 7_666
Co1 Al5 Al6 50.428(16) 7_665 7_665
Co1 Al5 Al6 117.50(3) 7_666 7_665
Al8 Al5 Al6 100.94(2) 3_546 7_665
Al3 Al5 Al6 129.681(18) . 7_665
Al2 Al5 Al6 60.68(2) 7_665 7_665
Al1 Al5 Al6 58.720(19) 7_665 7_665
Al6 Al5 Al6 89.31(3) 7_666 7_665
Co1 Al5 Pr1 167.63(2) 7_665 1_556
Co1 Al5 Pr1 89.009(7) 7_666 1_556
Al8 Al5 Pr1 135.617(13) 3_546 1_556
Al3 Al5 Pr1 65.242(16) . 1_556
Al2 Al5 Pr1 128.168(19) 7_665 1_556
Al1 Al5 Pr1 62.727(15) 7_665 1_556
Al6 Al5 Pr1 67.492(15) 7_666 1_556
Al6 Al5 Pr1 120.73(3) 7_665 1_556
Co1 Al5 Pr1 89.010(7) 7_665 .
Co1 Al5 Pr1 167.63(2) 7_666 .
Al8 Al5 Pr1 135.617(13) 3_546 .
Al3 Al5 Pr1 65.242(17) . .
Al2 Al5 Pr1 128.168(19) 7_665 .
Al1 Al5 Pr1 62.728(15) 7_665 .
Al6 Al5 Pr1 120.73(3) 7_666 .
Al6 Al5 Pr1 67.493(15) 7_665 .
Pr1 Al5 Pr1 78.967(16) 1_556 .
Co1 Al6 Co2 177.92(3) . .
Co1 Al6 Al1 118.98(2) . 1_554
Co2 Al6 Al1 59.845(18) . 1_554
Co1 Al6 Al1 118.98(2) . .
Co2 Al6 Al1 59.845(18) . .
Al1 Al6 Al1 91.58(3) 1_554 .
Co1 Al6 Al2 59.074(18) . .
Co2 Al6 Al2 122.07(2) . .
Al1 Al6 Al2 177.85(3) 1_554 .
Al1 Al6 Al2 88.787(16) . .
Co1 Al6 Al2 59.074(18) . 1_554
Co2 Al6 Al2 122.07(2) . 1_554
Al1 Al6 Al2 88.787(16) 1_554 1_554
Al1 Al6 Al2 177.85(3) . 1_554
Al2 Al6 Al2 90.77(3) . 1_554
Co1 Al6 Al5 58.350(18) . 7_564
Co2 Al6 Al5 120.46(2) . 7_564
Al1 Al6 Al5 60.632(19) 1_554 7_564
Al1 Al6 Al5 121.14(3) . 7_564
Al2 Al6 Al5 117.42(3) . 7_564
Al2 Al6 Al5 57.313(19) 1_554 7_564
Co1 Al6 Al5 58.350(18) . 7_565
Co2 Al6 Al5 120.46(2) . 7_565
Al1 Al6 Al5 121.14(3) 1_554 7_565
Al1 Al6 Al5 60.631(19) . 7_565
Al2 Al6 Al5 57.313(19) . 7_565
Al2 Al6 Al5 117.42(3) 1_554 7_565
Al5 Al6 Al5 89.31(3) 7_564 7_565
Co1 Al6 Al3 125.09(2) . 1_554
Co2 Al6 Al3 56.043(17) . 1_554
Al1 Al6 Al3 56.351(19) 1_554 1_554
Al1 Al6 Al3 115.89(3) . 1_554
Al2 Al6 Al3 125.28(3) . 1_554
Al2 Al6 Al3 66.031(19) 1_554 1_554
Al5 Al6 Al3 91.512(15) 7_564 1_554
Al5 Al6 Al3 176.19(3) 7_565 1_554
Co1 Al6 Al3 125.09(2) . .
Co2 Al6 Al3 56.043(17) . .
Al1 Al6 Al3 115.89(3) 1_554 .
Al1 Al6 Al3 56.35(2) . .
Al2 Al6 Al3 66.030(19) . .
Al2 Al6 Al3 125.28(3) 1_554 .
Al5 Al6 Al3 176.19(3) 7_564 .
Al5 Al6 Al3 91.512(15) 7_565 .
Al3 Al6 Al3 87.43(3) 1_554 .
Co1 Al6 Pr1 92.08(2) . .
Co2 Al6 Pr1 90.00(2) . .
Al1 Al6 Pr1 118.92(2) 1_554 .
Al1 Al6 Pr1 118.92(2) . .
Al2 Al6 Pr1 62.630(17) . .
Al2 Al6 Pr1 62.630(17) 1_554 .
Al5 Al6 Pr1 119.94(2) 7_564 .
Al5 Al6 Pr1 119.94(2) 7_565 .
Al3 Al6 Pr1 62.695(17) 1_554 .
Al3 Al6 Pr1 62.694(17) . .
Co1 Al6 Pr1 88.72(2) . 7_565
Co2 Al6 Pr1 89.20(2) . 7_565
Al1 Al6 Pr1 60.621(18) 1_554 7_565
Al1 Al6 Pr1 60.620(18) . 7_565
Al2 Al6 Pr1 117.849(19) . 7_565
Al2 Al6 Pr1 117.849(19) 1_554 7_565
Al5 Al6 Pr1 60.536(17) 7_564 7_565
Al5 Al6 Pr1 60.536(17) 7_565 7_565
Al3 Al6 Pr1 116.80(2) 1_554 7_565
Al3 Al6 Pr1 116.80(2) . 7_565
Pr1 Al6 Pr1 179.20(2) . 7_565
Co2 Al7 Co1 146.00(4) . 7_665
Co2 Al7 Co1 145.66(3) . 3_545
Co1 Al7 Co1 68.35(2) 7_665 3_545
Co2 Al7 Al8 136.246(9) . 3_546
Co1 Al7 Al8 53.320(11) 7_665 3_546
Co1 Al7 Al8 53.282(12) 3_545 3_546
Co2 Al7 Al8 136.246(9) . 3_545
Co1 Al7 Al8 53.320(11) 7_665 3_545
Co1 Al7 Al8 53.282(12) 3_545 3_545
Al8 Al7 Al8 87.506(17) 3_546 3_545
Co1 Al8 Co1 180.0 . 5_566
Co1 Al8 Co1 70.681(12) . 5_565
Co1 Al8 Co1 109.318(12) 5_566 5_565
Co1 Al8 Co1 109.319(12) . 1_556
Co1 Al8 Co1 70.682(12) 5_566 1_556
Co1 Al8 Co1 180.000(12) 5_565 1_556
Co1 Al8 Al2 119.650(8) . 5_566
Co1 Al8 Al2 60.350(8) 5_566 5_566
Co1 Al8 Al2 60.350(8) 5_565 5_566
Co1 Al8 Al2 119.650(8) 1_556 5_566
Co1 Al8 Al2 60.350(8) . .
Co1 Al8 Al2 119.650(8) 5_566 .
Co1 Al8 Al2 119.650(8) 5_565 .
Co1 Al8 Al2 60.350(8) 1_556 .
Al2 Al8 Al2 180.0 5_566 .
Co1 Al8 Al5 60.131(8) . 7_565
Co1 Al8 Al5 119.870(8) 5_566 7_565
Co1 Al8 Al5 119.870(8) 5_565 7_565
Co1 Al8 Al5 60.130(8) 1_556 7_565
Al2 Al8 Al5 118.21(2) 5_566 7_565
Al2 Al8 Al5 61.79(2) . 7_565
Co1 Al8 Al5 119.869(8) . 3_556
Co1 Al8 Al5 60.130(8) 5_566 3_556
Co1 Al8 Al5 60.130(8) 5_565 3_556
Co1 Al8 Al5 119.870(8) 1_556 3_556
Al2 Al8 Al5 61.79(2) 5_566 3_556
Al2 Al8 Al5 118.21(2) . 3_556
Al5 Al8 Al5 180.0 7_565 3_556
Co1 Al8 Al7 55.599(13) . 7_565
Co1 Al8 Al7 124.401(13) 5_566 7_565
Co1 Al8 Al7 55.720(15) 5_565 7_565
Co1 Al8 Al7 124.280(15) 1_556 7_565
Al2 Al8 Al7 68.096(17) 5_566 7_565
Al2 Al8 Al7 111.904(17) . 7_565
Al5 Al8 Al7 68.364(18) 7_565 7_565
Al5 Al8 Al7 111.636(18) 3_556 7_565
Co1 Al8 Al7 124.401(13) . 3_556
Co1 Al8 Al7 55.599(13) 5_566 3_556
Co1 Al8 Al7 124.280(15) 5_565 3_556
Co1 Al8 Al7 55.720(15) 1_556 3_556
Al2 Al8 Al7 111.904(17) 5_566 3_556
Al2 Al8 Al7 68.096(17) . 3_556
Al5 Al8 Al7 111.636(18) 7_565 3_556
Al5 Al8 Al7 68.364(18) 3_556 3_556
Al7 Al8 Al7 180.0 7_565 3_556
Co1 Al8 Al7 124.280(15) . 7_566
Co1 Al8 Al7 55.720(15) 5_566 7_566
Co1 Al8 Al7 124.401(13) 5_565 7_566
Co1 Al8 Al7 55.599(13) 1_556 7_566
Al2 Al8 Al7 68.096(17) 5_566 7_566
Al2 Al8 Al7 111.904(17) . 7_566
Al5 Al8 Al7 68.364(18) 7_565 7_566
Al5 Al8 Al7 111.636(18) 3_556 7_566
Al7 Al8 Al7 87.505(18) 7_565 7_566
Al7 Al8 Al7 92.495(17) 3_556 7_566
Co1 Al8 Al7 55.720(15) . 3
Co1 Al8 Al7 124.280(15) 5_566 3
Co1 Al8 Al7 55.599(13) 5_565 3
Co1 Al8 Al7 124.401(13) 1_556 3
Al2 Al8 Al7 111.904(17) 5_566 3
Al2 Al8 Al7 68.096(17) . 3
Al5 Al8 Al7 111.636(18) 7_565 3
Al5 Al8 Al7 68.364(18) 3_556 3
Al7 Al8 Al7 92.495(17) 7_565 3
Al7 Al8 Al7 87.505(18) 3_556 3
Al7 Al8 Al7 180.0 7_566 3
Co2 Al9 Co2 180.0 5 .
Co2 Al9 Al1 119.738(14) 5 .
Co2 Al9 Al1 60.262(13) . .
Co2 Al9 Al1 60.262(13) 5 5
Co2 Al9 Al1 119.738(13) . 5
Al1 Al9 Al1 180.00(2) . 5
Co2 Al9 Al1 60.262(13) 5 5_556
Co2 Al9 Al1 119.738(13) . 5_556
Al1 Al9 Al1 87.65(2) . 5_556
Al1 Al9 Al1 92.35(2) 5 5_556
Co2 Al9 Al1 119.738(13) 5 1_554
Co2 Al9 Al1 60.262(13) . 1_554
Al1 Al9 Al1 92.35(2) . 1_554
Al1 Al9 Al1 87.65(2) 5 1_554
Al1 Al9 Al1 180.00(2) 5_556 1_554
Co2 Al9 Al4 56.173(13) 5 7_564
Co2 Al9 Al4 123.827(13) . 7_564
Al1 Al9 Al4 123.402(19) . 7_564
Al1 Al9 Al4 56.597(19) 5 7_564
Al1 Al9 Al4 116.435(18) 5_556 7_564
Al1 Al9 Al4 63.565(18) 1_554 7_564
Co2 Al9 Al4 123.827(13) 5 3_546
Co2 Al9 Al4 56.173(13) . 3_546
Al1 Al9 Al4 56.598(19) . 3_546
Al1 Al9 Al4 123.403(19) 5 3_546
Al1 Al9 Al4 63.565(18) 5_556 3_546
Al1 Al9 Al4 116.435(18) 1_554 3_546
Al4 Al9 Al4 180.00(3) 7_564 3_546
Co2 Al9 Al4 56.173(14) 5 7_565
Co2 Al9 Al4 123.827(13) . 7_565
Al1 Al9 Al4 63.565(18) . 7_565
Al1 Al9 Al4 116.435(18) 5 7_565
Al1 Al9 Al4 56.597(19) 5_556 7_565
Al1 Al9 Al4 123.403(19) 1_554 7_565
Al4 Al9 Al4 87.268(18) 7_564 7_565
Al4 Al9 Al4 92.732(18) 3_546 7_565
Co2 Al9 Al4 123.827(14) 5 3_545
Co2 Al9 Al4 56.173(13) . 3_545
Al1 Al9 Al4 116.435(18) . 3_545
Al1 Al9 Al4 63.565(18) 5 3_545
Al1 Al9 Al4 123.403(19) 5_556 3_545
Al1 Al9 Al4 56.597(19) 1_554 3_545
Al4 Al9 Al4 92.732(18) 7_564 3_545
Al4 Al9 Al4 87.268(18) 3_546 3_545
Al4 Al9 Al4 180.000(18) 7_565 3_545
Co2 Al9 Pr1 91.013(8) 5 3_545
Co2 Al9 Pr1 88.987(8) . 3_545
Al1 Al9 Pr1 118.314(13) . 3_545
Al1 Al9 Pr1 61.686(13) 5 3_545
Al1 Al9 Pr1 61.686(13) 5_556 3_545
Al1 Al9 Pr1 118.314(13) 1_554 3_545
Al4 Al9 Pr1 118.183(13) 7_564 3_545
Al4 Al9 Pr1 61.817(13) 3_546 3_545
Al4 Al9 Pr1 118.183(13) 7_565 3_545
Al4 Al9 Pr1 61.817(13) 3_545 3_545
Co2 Al9 Pr1 88.987(8) 5 7_565
Co2 Al9 Pr1 91.013(8) . 7_565
Al1 Al9 Pr1 61.686(13) . 7_565
Al1 Al9 Pr1 118.314(13) 5 7_565
Al1 Al9 Pr1 118.314(13) 5_556 7_565
Al1 Al9 Pr1 61.686(13) 1_554 7_565
Al4 Al9 Pr1 61.817(13) 7_564 7_565
Al4 Al9 Pr1 118.183(13) 3_546 7_565
Al4 Al9 Pr1 61.817(13) 7_565 7_565
Al4 Al9 Pr1 118.183(13) 3_545 7_565
Pr1 Al9 Pr1 180.0 3_545 7_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pr1 Al1 3.1363(5) 7_665
Pr1 Al1 3.1363(5) 7_664
Pr1 Al2 3.1368(5) 1_554
Pr1 Al2 3.1368(5) .
Pr1 Al5 3.1533(5) .
Pr1 Al5 3.1533(5) 1_554
Pr1 Al3 3.1770(5) .
Pr1 Al3 3.1771(5) 1_554
Pr1 Al6 3.1876(6) .
Pr1 Al4 3.1938(6) .
Pr1 Al4 3.1938(6) 1_554
Pr1 Al9 3.28039(14) 3
Co1 Al6 2.3227(7) .
Co1 Al8 2.45798(19) .
Co1 Al8 2.45798(19) 1_554
Co1 Al7 2.5289(7) 7_565
Co1 Al7 2.5338(8) 3
Co1 Al5 2.5651(5) 7_564
Co1 Al5 2.5651(5) 7_565
Co1 Al2 2.5698(4) .
Co1 Al2 2.5699(4) 1_554
Co1 Co1 2.8436(6) 5_565
Co2 Al9 2.3442(3) .
Co2 Al6 2.3566(7) .
Co2 Al7 2.4622(7) .
Co2 Al3 2.5166(5) 1_554
Co2 Al3 2.5166(5) .
Co2 Al4 2.5208(5) 3_545
Co2 Al4 2.5208(5) 3_546
Co2 Al1 2.5992(5) 1_554
Co2 Al1 2.5992(5) .
Al1 Co2 2.5992(5) 1_556
Al1 Al3 2.6924(10) .
Al1 Al4 2.6973(10) 3_546
Al1 Al9 2.7791(5) .
Al1 Al9 2.7791(5) 1_556
Al1 Al6 2.7973(7) 1_556
Al1 Al6 2.7973(7) .
Al1 Al5 2.8524(10) 7_565
Al1 Al4 2.9961(10) 7_565
Al1 Pr1 3.1363(5) 7_565
Al1 Pr1 3.1363(5) 7_566
Al2 Co1 2.5698(4) 1_556
Al2 Al8 2.6446(7) .
Al2 Al4 2.6764(10) .
Al2 Al5 2.7191(9) 7_565
Al2 Al6 2.8167(7) .
Al2 Al6 2.8167(7) 1_556
Al2 Pr1 3.1368(5) 1_556
Al3 Co2 2.5166(5) 1_556
Al3 Al5 2.6969(11) .
Al3 Al4 2.7423(10) 3_546
Al3 Al6 2.9013(7) 1_556
Al3 Al6 2.9014(7) .
Al3 Pr1 3.1771(5) 1_556
Al4 Co2 2.5208(5) 3_556
Al4 Co2 2.5208(5) 3
Al4 Al1 2.6972(10) 3_556
Al4 Al3 2.7423(10) 3_556
Al4 Al9 2.9056(5) 3_556
Al4 Al9 2.9056(5) 3
Al4 Al1 2.9961(10) 7_665
Al4 Pr1 3.1938(6) 1_556
Al5 Co1 2.5651(5) 7_665
Al5 Co1 2.5651(5) 7_666
Al5 Al8 2.6511(7) 3_546
Al5 Al2 2.7191(9) 7_665
Al5 Al1 2.8524(10) 7_665
Al5 Al6 2.8529(7) 7_666
Al5 Al6 2.8529(7) 7_665
Al5 Pr1 3.1533(5) 1_556
Al6 Al1 2.7973(7) 1_554
Al6 Al2 2.8167(7) 1_554
Al6 Al5 2.8529(7) 7_564
Al6 Al5 2.8528(7) 7_565
Al6 Al3 2.9014(7) 1_554
Al6 Pr1 3.3459(6) 7_565
Al7 Co1 2.5289(7) 7_665
Al7 Co1 2.5337(8) 3_545
Al7 Al8 2.8993(5) 3_546
Al7 Al8 2.8993(5) 3_545
Al8 Co1 2.45800(19) 5_566
Al8 Co1 2.45800(19) 5_565
Al8 Co1 2.45800(19) 1_556
Al8 Al2 2.6446(7) 5_566
Al8 Al5 2.6511(7) 7_565
Al8 Al5 2.6511(7) 3_556
Al8 Al7 2.8994(5) 7_565
Al8 Al7 2.8994(5) 3_556
Al8 Al7 2.8994(5) 7_566
Al8 Al7 2.8994(5) 3
Al9 Co2 2.3442(3) 5
Al9 Al1 2.7791(5) 5
Al9 Al1 2.7791(5) 5_556
Al9 Al1 2.7791(5) 1_554
Al9 Al4 2.9057(5) 7_564
Al9 Al4 2.9057(5) 3_546
Al9 Al4 2.9057(5) 7_565
Al9 Al4 2.9057(5) 3_545
Al9 Pr1 3.28037(15) 3_545
Al9 Pr1 3.28037(15) 7_565
