# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_La2Co2AlC
_database_code_depnum_ccdc_archive 'CCDC 2153592'
loop_
_audit_author_name
_audit_author_address
'Anna Tursina'
;Lomonosov Moscow State University
Russia
;
_audit_update_record             
;
2022-02-22 deposited with the CCDC.	2023-07-21 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C Al Co2 La2'
_chemical_formula_weight         434.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.0406 0.0313 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3050 0.6296 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.6411 1.6148 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0015 0.0009 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           71
_space_group_name_H-M_alt        'I m m m'
_space_group_name_Hall           '-I 2 2'

_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, -y, -z'
'-x, y, -z'
'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'
'-x, -y, -z'
'x, y, -z'
'-x, y, z'
'x, -y, z'
'-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'

_cell_length_a                   4.1841(11)
_cell_length_b                   6.1161(15)
_cell_length_c                   9.091(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     232.65(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      9.46
_cell_measurement_theta_max      14.28

_exptl_crystal_description       prism
_exptl_crystal_colour            metallic_grey
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    6.205
_exptl_crystal_F_000             374
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    13.104
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.5252
_exptl_absorpt_correction_T_max  0.9966
_exptl_absorpt_process_details   'WinGX (Farrugia, 1998)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.56087
_diffrn_radiation_type           AgK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            765
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.168
_diffrn_reflns_theta_max         29.855
_diffrn_reflns_theta_full        19.665
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             420
_reflns_number_gt                385
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0221P)²+0.1278P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0162(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         420
_refine_ls_number_parameters     16
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0184
_refine_ls_wR_factor_ref         0.0469
_refine_ls_wR_factor_gt          0.0460
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_restrained_S_all      1.111
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.500000 0.000000 0.18923(3) 0.00889(9) Uani 1 4 d S T P . .
Co2 Co 0.000000 0.29332(10) 0.000000 0.00923(12) Uani 1 4 d S T P . .
Al3 Al 0.500000 0.500000 0.000000 0.0092(3) Uani 1 8 d S T P . .
C4 C 0.000000 0.000000 0.000000 0.0098(9) Uani 1 8 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 C4 2.7086(5) . ?
La1 C4 2.7086(5) 1_655 ?
La1 Co2 3.0952(7) 13 ?
La1 Co2 3.0952(7) 5_545 ?
La1 Co2 3.2488(6) 9 ?
La1 Co2 3.2488(6) 1_655 ?
La1 Co2 3.2488(6) 9_655 ?
La1 Co2 3.2488(6) . ?
La1 La1 3.4407(10) 9_655 ?
La1 Al3 3.5155(7) 5_545 ?
La1 Al3 3.5155(7) 5_445 ?
La1 Al3 3.5087(7) 1_545 ?
Co2 C4 1.7939(8) . ?
Co2 Al3 2.4443(6) . ?
Co2 Al3 2.4443(6) 1_455 ?
Co2 Co2 2.5282(14) 9_565 ?

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
_geom_angle_publ_flag
C4 La1 C4 101.14(2) . 1_655 ?
C4 La1 Co2 125.434(11) . 13 ?
C4 La1 Co2 125.434(11) 1_655 13 ?
C4 La1 Co2 125.434(11) . 5_545 ?
C4 La1 Co2 125.434(11) 1_655 5_545 ?
Co2 La1 Co2 48.21(3) 13 5_545 ?
C4 La1 Co2 33.517(12) . 9 ?
C4 La1 Co2 99.267(18) 1_655 9 ?
Co2 La1 Co2 135.144(10) 13 9 ?
Co2 La1 Co2 104.942(13) 5_545 9 ?
C4 La1 Co2 99.267(18) . 1_655 ?
C4 La1 Co2 33.517(12) 1_655 1_655 ?
Co2 La1 Co2 104.942(13) 13 1_655 ?
Co2 La1 Co2 135.144(10) 5_545 1_655 ?
Co2 La1 Co2 116.051(19) 9 1_655 ?
C4 La1 Co2 99.267(18) . 9_655 ?
C4 La1 Co2 33.517(12) 1_655 9_655 ?
Co2 La1 Co2 135.144(10) 13 9_655 ?
Co2 La1 Co2 104.942(13) 5_545 9_655 ?
Co2 La1 Co2 80.17(2) 9 9_655 ?
Co2 La1 Co2 67.03(2) 1_655 9_655 ?
C4 La1 Co2 33.517(12) . . ?
C4 La1 Co2 99.267(18) 1_655 . ?
Co2 La1 Co2 104.942(14) 13 . ?
Co2 La1 Co2 135.144(10) 5_545 . ?
Co2 La1 Co2 67.03(2) 9 . ?
Co2 La1 Co2 80.17(2) 1_655 . ?
Co2 La1 Co2 116.051(19) 9_655 . ?
C4 La1 La1 50.568(10) . 9_655 ?
C4 La1 La1 50.568(11) 1_655 9_655 ?
Co2 La1 La1 155.895(13) 13 9_655 ?
Co2 La1 La1 155.895(13) 5_545 9_655 ?
Co2 La1 La1 58.026(9) 9 9_655 ?
Co2 La1 La1 58.026(9) 1_655 9_655 ?
Co2 La1 La1 58.026(9) 9_655 9_655 ?
Co2 La1 La1 58.026(9) . 9_655 ?
C4 La1 Al3 165.950(6) . 5_545 ?
C4 La1 Al3 92.91(2) 1_655 5_545 ?
Co2 La1 Al3 42.813(12) 13 5_545 ?
Co2 La1 Al3 42.813(12) 5_545 5_545 ?
Co2 La1 Al3 143.977(12) 9 5_545 ?
Co2 La1 Al3 92.428(16) 1_655 5_545 ?
Co2 La1 Al3 92.428(17) 9_655 5_545 ?
Co2 La1 Al3 143.977(12) . 5_545 ?
La1 La1 Al3 143.481(10) 9_655 5_545 ?
C4 La1 Al3 92.913(19) . 5_445 ?
C4 La1 Al3 165.950(6) 1_655 5_445 ?
Co2 La1 Al3 42.813(12) 13 5_445 ?
Co2 La1 Al3 42.813(12) 5_545 5_445 ?
Co2 La1 Al3 92.428(17) 9 5_445 ?
Co2 La1 Al3 143.977(11) 1_655 5_445 ?
Co2 La1 Al3 143.977(12) 9_655 5_445 ?
Co2 La1 Al3 92.428(17) . 5_445 ?
La1 La1 Al3 143.481(10) 9_655 5_445 ?
Al3 La1 Al3 73.04(2) 5_545 5_445 ?
C4 La1 Al3 71.855(9) . 1_545 ?
C4 La1 Al3 71.855(8) 1_655 1_545 ?
Co2 La1 Al3 143.466(12) 13 1_545 ?
Co2 La1 Al3 95.256(18) 5_545 1_545 ?
Co2 La1 Al3 42.192(11) 9 1_545 ?
Co2 La1 Al3 102.804(17) 1_655 1_545 ?
Co2 La1 Al3 42.192(11) 9_655 1_545 ?
Co2 La1 Al3 102.805(17) . 1_545 ?
La1 La1 Al3 60.639(9) 9_655 1_545 ?
Al3 La1 Al3 113.206(8) 5_545 1_545 ?
Al3 La1 Al3 113.206(8) 5_445 1_545 ?
C4 Co2 Al3 121.142(16) . . ?
C4 Co2 Al3 121.142(16) . 1_455 ?
Al3 Co2 Al3 117.72(3) . 1_455 ?
C4 Co2 Co2 180.0 . 9_565 ?
Al3 Co2 Co2 58.858(16) . 9_565 ?
Al3 Co2 Co2 58.858(15) 1_455 9_565 ?
C4 Co2 La1 114.105(13) . 13 ?
Al3 Co2 La1 77.806(11) . 13 ?
Al3 Co2 La1 77.806(11) 1_455 13 ?
Co2 Co2 La1 65.895(13) 9_565 13 ?
C4 Co2 La1 114.105(13) . 5_454 ?
Al3 Co2 La1 77.806(11) . 5_454 ?
Al3 Co2 La1 77.806(11) 1_455 5_454 ?
Co2 Co2 La1 65.895(13) 9_565 5_454 ?
La1 Co2 La1 131.79(3) 13 5_454 ?
C4 Co2 La1 56.483(12) . . ?
Al3 Co2 La1 74.599(17) . . ?
Al3 Co2 La1 146.796(8) 1_455 . ?
Co2 Co2 La1 123.517(12) 9_565 . ?
La1 Co2 La1 75.058(14) 13 . ?
La1 Co2 La1 135.144(10) 5_454 . ?
C4 Co2 La1 56.483(12) . 9 ?
Al3 Co2 La1 146.795(9) . 9 ?
Al3 Co2 La1 74.599(16) 1_455 9 ?
Co2 Co2 La1 123.517(12) 9_565 9 ?
La1 Co2 La1 135.145(9) 13 9 ?
La1 Co2 La1 75.058(13) 5_454 9 ?
La1 Co2 La1 112.97(2) . 9 ?
C4 Co2 La1 56.483(12) . 1_455 ?
Al3 Co2 La1 146.795(9) . 1_455 ?
Al3 Co2 La1 74.599(16) 1_455 1_455 ?
Co2 Co2 La1 123.517(12) 9_565 1_455 ?
La1 Co2 La1 75.058(14) 13 1_455 ?
La1 Co2 La1 135.145(9) 5_454 1_455 ?
La1 Co2 La1 80.17(2) . 1_455 ?
La1 Co2 La1 63.949(19) 9 1_455 ?
C4 Co2 La1 56.483(12) . 9_655 ?
Al3 Co2 La1 74.599(16) . 9_655 ?
Al3 Co2 La1 146.795(9) 1_455 9_655 ?
Co2 Co2 La1 123.517(12) 9_565 9_655 ?
La1 Co2 La1 135.145(9) 13 9_655 ?
La1 Co2 La1 75.058(14) 5_454 9_655 ?
La1 Co2 La1 63.949(19) . 9_655 ?
La1 Co2 La1 80.17(2) 9 9_655 ?
La1 Co2 La1 112.97(2) 1_455 9_655 ?
Co2 Al3 Co2 180.0 . 9_665 ?
Co2 Al3 Co2 62.28(3) . 9_565 ?
Co2 Al3 Co2 117.72(3) 9_665 9_565 ?
Co2 Al3 Co2 117.72(3) . 1_655 ?
Co2 Al3 Co2 62.28(3) 9_665 1_655 ?
Co2 Al3 Co2 180.0 9_565 1_655 ?
Co2 Al3 La1 59.381(11) . 5_454 ?
Co2 Al3 La1 120.619(11) 9_665 5_454 ?
Co2 Al3 La1 59.381(11) 9_565 5_454 ?
Co2 Al3 La1 120.619(11) 1_655 5_454 ?
Co2 Al3 La1 120.619(11) . 13_655 ?
Co2 Al3 La1 59.381(11) 9_665 13_655 ?
Co2 Al3 La1 120.619(11) 9_565 13_655 ?
Co2 Al3 La1 59.381(11) 1_655 13_655 ?
La1 Al3 La1 180.0 5_454 13_655 ?
Co2 Al3 La1 120.619(11) . 5_554 ?
Co2 Al3 La1 59.381(11) 9_665 5_554 ?
Co2 Al3 La1 120.619(11) 9_565 5_554 ?
Co2 Al3 La1 59.381(11) 1_655 5_554 ?
La1 Al3 La1 73.04(2) 5_454 5_554 ?
La1 Al3 La1 106.96(2) 13_655 5_554 ?
Co2 Al3 La1 59.381(11) . 13 ?
Co2 Al3 La1 120.619(11) 9_665 13 ?
Co2 Al3 La1 59.381(11) 9_565 13 ?
Co2 Al3 La1 120.619(11) 1_655 13 ?
La1 Al3 La1 106.96(2) 5_454 13 ?
La1 Al3 La1 73.04(2) 13_655 13 ?
La1 Al3 La1 180.0 5_554 13 ?
Co2 Al3 La1 63.209(14) . . ?
Co2 Al3 La1 116.791(13) 9_665 . ?
Co2 Al3 La1 116.791(13) 9_565 . ?
Co2 Al3 La1 63.209(13) 1_655 . ?
La1 Al3 La1 113.206(9) 5_454 . ?
La1 Al3 La1 66.794(9) 13_655 . ?
La1 Al3 La1 113.206(9) 5_554 . ?
La1 Al3 La1 66.794(9) 13 . ?
Co2 Al3 La1 63.209(14) . 9_655 ?
Co2 Al3 La1 116.791(14) 9_665 9_655 ?
Co2 Al3 La1 116.791(14) 9_565 9_655 ?
Co2 Al3 La1 63.209(14) 1_655 9_655 ?
La1 Al3 La1 66.794(9) 5_454 9_655 ?
La1 Al3 La1 113.206(9) 13_655 9_655 ?
La1 Al3 La1 66.794(9) 5_554 9_655 ?
La1 Al3 La1 113.206(9) 13 9_655 ?
La1 Al3 La1 58.722(19) . 9_655 ?
Co2 Al3 La1 116.791(14) . 1_565 ?
Co2 Al3 La1 63.209(14) 9_665 1_565 ?
Co2 Al3 La1 63.209(14) 9_565 1_565 ?
Co2 Al3 La1 116.791(14) 1_655 1_565 ?
La1 Al3 La1 113.206(9) 5_454 1_565 ?
La1 Al3 La1 66.794(9) 13_655 1_565 ?
La1 Al3 La1 113.206(9) 5_554 1_565 ?
La1 Al3 La1 66.794(9) 13 1_565 ?
La1 Al3 La1 121.278(19) . 1_565 ?
La1 Al3 La1 180.0 9_655 1_565 ?
Co2 Al3 La1 116.791(14) . 9_665 ?
Co2 Al3 La1 63.209(14) 9_665 9_665 ?
Co2 Al3 La1 63.209(14) 9_565 9_665 ?
Co2 Al3 La1 116.791(14) 1_655 9_665 ?
La1 Al3 La1 66.794(9) 5_454 9_665 ?
La1 Al3 La1 113.206(9) 13_655 9_665 ?
La1 Al3 La1 66.794(9) 5_554 9_665 ?
La1 Al3 La1 113.206(9) 13 9_665 ?
La1 Al3 La1 180.0 . 9_665 ?
La1 Al3 La1 121.278(19) 9_655 9_665 ?
La1 Al3 La1 58.722(19) 1_565 9_665 ?
Co2 C4 Co2 180.0 9 . ?
Co2 C4 La1 90.0 9 . ?
Co2 C4 La1 90.0 . . ?
Co2 C4 La1 90.0 9 9 ?
Co2 C4 La1 90.0 . 9 ?
La1 C4 La1 180.0 . 9 ?
Co2 C4 La1 90.0 9 1_455 ?
Co2 C4 La1 90.0 . 1_455 ?
La1 C4 La1 101.14(2) . 1_455 ?
La1 C4 La1 78.86(2) 9 1_455 ?
Co2 C4 La1 90.0 9 9_655 ?
Co2 C4 La1 90.0 . 9_655 ?
La1 C4 La1 78.86(2) . 9_655 ?
La1 C4 La1 101.14(2) 9 9_655 ?
La1 C4 La1 180.0 1_455 9_655 ?

_refine_diff_density_max         1.523
_refine_diff_density_min         -1.977
_refine_diff_density_rms         0.306

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Nd2Co2AlC
_database_code_depnum_ccdc_archive 'CCDC 2253147'
loop_
_audit_author_name
_audit_author_address
'Anna Tursina'
;Lomonosov Moscow State University
Russia
;
_audit_update_record             
;
2023-03-31 deposited with the CCDC.	2023-07-21 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT971_Nd2Co2AlC           
;
PROBLEM: Check Calcd Resid. Dens.  0.58Ang From Nd1             4.16 eA-3  
RESPONSE: Large positive and negative residual density peaks are often 
observed in the structures consisting of heavy-metal atoms. 
;
_vrf_PLAT972_Nd2Co2AlC           
;
PROBLEM: Check Calcd Resid. Dens.  1.32Ang From Co2            -3.21 eA-3  
RESPONSE: Large positive and negative residual density peaks are often 
observed in the structures consisting of heavy-metal atoms. 
;
_vrf_PLAT974_Nd2Co2AlC           
;
PROBLEM: Check Calcd Negative Resid. Density on       Nd1      -1.78 eA-3  
RESPONSE: Large positive and negative residual density peaks are often 
observed in the structures consisting of heavy-metal atoms. 
;
# end Validation Reply Form



_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C Al Co2 Nd2'
_chemical_formula_weight         445.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.0406 0.0313 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3050 0.6296 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.5012 1.9950 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0015 0.0009 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           71
_space_group_name_H-M_alt        'I m m m'
_space_group_name_Hall           '-I 2 2'

_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, -y, -z'
'-x, y, -z'
'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'
'-x, -y, -z'
'x, y, -z'
'-x, y, z'
'x, -y, z'
'-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'

_cell_length_a                   4.1168(15)
_cell_length_b                   6.1131(17)
_cell_length_c                   8.792(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     221.26(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      8.56
_cell_measurement_theta_max      14.36

_exptl_crystal_description       prism
_exptl_crystal_colour            metallic_grey
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    6.684
_exptl_crystal_F_000             386
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    16.038
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.6365
_exptl_absorpt_correction_T_max  0.9998
_exptl_absorpt_process_details   'WinGX (Farrugia, 1998)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.56087
_diffrn_radiation_type           AgK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            594
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.203
_diffrn_reflns_theta_max         27.962
_diffrn_reflns_theta_full        19.665
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             338
_reflns_number_gt                315
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0535P)²+2.1361P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.016(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         338
_refine_ls_number_parameters     16
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0329
_refine_ls_wR_factor_ref         0.0863
_refine_ls_wR_factor_gt          0.0846
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_restrained_S_all      1.126
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.500000 0.000000 0.19023(5) 0.0098(2) Uani 1 4 d S T P . .
Co2 Co 0.000000 0.2920(2) 0.000000 0.0104(3) Uani 1 4 d S T P . .
Al3 Al 0.500000 0.500000 0.000000 0.0105(7) Uani 1 8 d S T P . .
C4 C 0.000000 0.000000 0.000000 0.012(2) Uani 1 8 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 C4 2.6522(9) . ?
Nd1 C4 2.6522(9) 1_655 ?
Nd1 Co2 3.0057(16) 13 ?
Nd1 Co2 3.0057(16) 5_545 ?
Nd1 Co2 3.1970(11) 9 ?
Nd1 Co2 3.1970(11) 1_655 ?
Nd1 Co2 3.1970(11) 9_655 ?
Nd1 Co2 3.1970(11) . ?
Nd1 Nd1 3.345(2) 9_655 ?
Nd1 Al3 3.4139(14) 5_545 ?
Nd1 Al3 3.4139(14) 5_445 ?
Nd1 Al3 3.4842(9) 1_545 ?
Nd1 Al3 3.4842(9) . ?
Nd1 Nd1 3.8320(8) 13_655 ?
Nd1 Nd1 3.8320(8) 13_545 ?
Nd1 Nd1 3.8320(8) 13 ?
Nd1 Nd1 3.8320(8) 13_645 ?
Nd1 C4 4.0939(13) 5 ?
Nd1 C4 4.0939(12) 5_545 ?
Nd1 Nd1 4.1168(15) 1_455 ?
Nd1 Nd1 4.1168(15) 1_655 ?
Co2 C4 1.7850(14) . ?
Co2 Al3 2.4195(10) . ?
Co2 Al3 2.4195(10) 1_455 ?
Co2 Co2 2.543(3) 9_565 ?
Co2 Co2 3.570(3) 9 ?
Co2 Co2 4.1168(15) 1_655 ?
Co2 Co2 4.1168(15) 1_455 ?
Co2 C4 4.3281(18) 1_565 ?
Co2 C4 4.4871(15) 1_455 ?
Co2 C4 4.4871(15) 1_655 ?
Al3 C4 3.6850(8) 1_665 ?
Al3 C4 3.6850(8) . ?
Al3 C4 3.6850(8) 1_565 ?
Al3 C4 3.6850(8) 1_655 ?
Al3 Al3 4.1168(15) 1_455 ?
Al3 Al3 4.1168(15) 1_655 ?
Al3 C4 4.396(3) 5 ?
Al3 C4 4.396(3) 5_554 ?
C4 C4 4.1168(15) 1_655 ?
C4 C4 4.1168(15) 1_455 ?

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
_geom_angle_publ_flag
C4 Nd1 C4 101.81(4) . 1_655 ?
C4 Nd1 Co2 124.85(2) . 13 ?
C4 Nd1 Co2 124.85(2) 1_655 13 ?
C4 Nd1 Co2 124.85(2) . 5_545 ?
C4 Nd1 Co2 124.85(2) 1_655 5_545 ?
Co2 Nd1 Co2 50.05(6) 13 5_545 ?
C4 Nd1 Co2 33.94(2) . 9 ?
C4 Nd1 Co2 99.78(3) 1_655 9 ?
Co2 Nd1 Co2 135.254(17) 13 9 ?
Co2 Nd1 Co2 103.76(3) 5_545 9 ?
C4 Nd1 Co2 99.78(3) . 1_655 ?
C4 Nd1 Co2 33.94(2) 1_655 1_655 ?
Co2 Nd1 Co2 103.76(3) 13 1_655 ?
Co2 Nd1 Co2 135.254(17) 5_545 1_655 ?
Co2 Nd1 Co2 116.91(4) 9 1_655 ?
C4 Nd1 Co2 99.78(3) . 9_655 ?
C4 Nd1 Co2 33.94(2) 1_655 9_655 ?
Co2 Nd1 Co2 135.254(17) 13 9_655 ?
Co2 Nd1 Co2 103.76(3) 5_545 9_655 ?
Co2 Nd1 Co2 80.16(4) 9 9_655 ?
Co2 Nd1 Co2 67.88(5) 1_655 9_655 ?
C4 Nd1 Co2 33.94(2) . . ?
C4 Nd1 Co2 99.78(3) 1_655 . ?
Co2 Nd1 Co2 103.76(3) 13 . ?
Co2 Nd1 Co2 135.254(17) 5_545 . ?
Co2 Nd1 Co2 67.88(5) 9 . ?
Co2 Nd1 Co2 80.16(4) 1_655 . ?
Co2 Nd1 Co2 116.91(4) 9_655 . ?
C4 Nd1 Nd1 50.91(2) . 9_655 ?
C4 Nd1 Nd1 50.91(2) 1_655 9_655 ?
Co2 Nd1 Nd1 154.97(3) 13 9_655 ?
Co2 Nd1 Nd1 154.97(3) 5_545 9_655 ?
Co2 Nd1 Nd1 58.456(19) 9 9_655 ?
Co2 Nd1 Nd1 58.456(19) 1_655 9_655 ?
Co2 Nd1 Nd1 58.456(19) 9_655 9_655 ?
Co2 Nd1 Nd1 58.456(19) . 9_655 ?
C4 Nd1 Al3 166.176(12) . 5_545 ?
C4 Nd1 Al3 92.01(4) 1_655 5_545 ?
Co2 Nd1 Al3 43.71(2) 13 5_545 ?
Co2 Nd1 Al3 43.71(2) 5_545 5_545 ?
Co2 Nd1 Al3 143.67(2) 9 5_545 ?
Co2 Nd1 Al3 91.67(3) 1_655 5_545 ?
Co2 Nd1 Al3 91.67(3) 9_655 5_545 ?
Co2 Nd1 Al3 143.67(2) . 5_545 ?
Nd1 Nd1 Al3 142.92(2) 9_655 5_545 ?
C4 Nd1 Al3 92.01(4) . 5_445 ?
C4 Nd1 Al3 166.176(12) 1_655 5_445 ?
Co2 Nd1 Al3 43.71(2) 13 5_445 ?
Co2 Nd1 Al3 43.71(2) 5_545 5_445 ?
Co2 Nd1 Al3 91.67(3) 9 5_445 ?
Co2 Nd1 Al3 143.67(2) 1_655 5_445 ?
Co2 Nd1 Al3 143.67(2) 9_655 5_445 ?
Co2 Nd1 Al3 91.67(3) . 5_445 ?
Nd1 Nd1 Al3 142.92(2) 9_655 5_445 ?
Al3 Nd1 Al3 74.16(4) 5_545 5_445 ?
C4 Nd1 Al3 72.380(16) . 1_545 ?
C4 Nd1 Al3 72.380(17) 1_655 1_545 ?
Co2 Nd1 Al3 143.71(3) 13 1_545 ?
Co2 Nd1 Al3 93.66(4) 5_545 1_545 ?
Co2 Nd1 Al3 42.19(2) 9 1_545 ?
Co2 Nd1 Al3 103.81(3) 1_655 1_545 ?
Co2 Nd1 Al3 42.19(2) 9_655 1_545 ?
Co2 Nd1 Al3 103.81(3) . 1_545 ?
Nd1 Nd1 Al3 61.313(17) 9_655 1_545 ?
Al3 Nd1 Al3 112.517(17) 5_545 1_545 ?
Al3 Nd1 Al3 112.517(17) 5_445 1_545 ?
C4 Nd1 Al3 72.380(17) . . ?
C4 Nd1 Al3 72.380(17) 1_655 . ?
Co2 Nd1 Al3 93.66(4) 13 . ?
Co2 Nd1 Al3 143.71(3) 5_545 . ?
Co2 Nd1 Al3 103.81(3) 9 . ?
Co2 Nd1 Al3 42.19(2) 1_655 . ?
Co2 Nd1 Al3 103.81(3) 9_655 . ?
Co2 Nd1 Al3 42.19(2) . . ?
Nd1 Nd1 Al3 61.313(17) 9_655 . ?
Al3 Nd1 Al3 112.517(17) 5_545 . ?
Al3 Nd1 Al3 112.517(17) 5_445 . ?
Al3 Nd1 Al3 122.63(3) 1_545 . ?
C4 Nd1 Nd1 126.146(14) . 13_655 ?
C4 Nd1 Nd1 75.88(2) 1_655 13_655 ?
Co2 Nd1 Nd1 54.13(2) 13 13_655 ?
Co2 Nd1 Nd1 95.10(3) 5_545 13_655 ?
Co2 Nd1 Nd1 159.18(2) 9 13_655 ?
Co2 Nd1 Nd1 49.63(3) 1_655 13_655 ?
Co2 Nd1 Nd1 104.06(3) 9_655 13_655 ?
Co2 Nd1 Nd1 92.52(3) . 13_655 ?
Nd1 Nd1 Nd1 105.918(16) 9_655 13_655 ?
Al3 Nd1 Nd1 57.133(14) 5_545 13_655 ?
Al3 Nd1 Nd1 96.03(2) 5_445 13_655 ?
Al3 Nd1 Nd1 146.242(14) 1_545 13_655 ?
Al3 Nd1 Nd1 55.38(2) . 13_655 ?
C4 Nd1 Nd1 75.88(2) . 13_545 ?
C4 Nd1 Nd1 126.146(14) 1_655 13_545 ?
Co2 Nd1 Nd1 95.10(3) 13 13_545 ?
Co2 Nd1 Nd1 54.13(2) 5_545 13_545 ?
Co2 Nd1 Nd1 49.63(3) 9 13_545 ?
Co2 Nd1 Nd1 159.18(2) 1_655 13_545 ?
Co2 Nd1 Nd1 92.52(3) 9_655 13_545 ?
Co2 Nd1 Nd1 104.06(3) . 13_545 ?
Nd1 Nd1 Nd1 105.918(16) 9_655 13_545 ?
Al3 Nd1 Nd1 96.03(3) 5_545 13_545 ?
Al3 Nd1 Nd1 57.133(14) 5_445 13_545 ?
Al3 Nd1 Nd1 55.38(2) 1_545 13_545 ?
Al3 Nd1 Nd1 146.242(14) . 13_545 ?
Nd1 Nd1 Nd1 148.16(3) 13_655 13_545 ?
C4 Nd1 Nd1 75.88(2) . 13 ?
C4 Nd1 Nd1 126.146(14) 1_655 13 ?
Co2 Nd1 Nd1 54.13(2) 13 13 ?
Co2 Nd1 Nd1 95.10(3) 5_545 13 ?
Co2 Nd1 Nd1 104.06(3) 9 13 ?
Co2 Nd1 Nd1 92.52(3) 1_655 13 ?
Co2 Nd1 Nd1 159.18(2) 9_655 13 ?
Co2 Nd1 Nd1 49.63(3) . 13 ?
Nd1 Nd1 Nd1 105.918(16) 9_655 13 ?
Al3 Nd1 Nd1 96.03(2) 5_545 13 ?
Al3 Nd1 Nd1 57.133(13) 5_445 13 ?
Al3 Nd1 Nd1 146.242(14) 1_545 13 ?
Al3 Nd1 Nd1 55.38(2) . 13 ?
Nd1 Nd1 Nd1 64.98(2) 13_655 13 ?
Nd1 Nd1 Nd1 105.81(2) 13_545 13 ?
C4 Nd1 Nd1 126.146(14) . 13_645 ?
C4 Nd1 Nd1 75.88(2) 1_655 13_645 ?
Co2 Nd1 Nd1 95.10(3) 13 13_645 ?
Co2 Nd1 Nd1 54.13(2) 5_545 13_645 ?
Co2 Nd1 Nd1 92.52(3) 9 13_645 ?
Co2 Nd1 Nd1 104.06(3) 1_655 13_645 ?
Co2 Nd1 Nd1 49.63(3) 9_655 13_645 ?
Co2 Nd1 Nd1 159.18(2) . 13_645 ?
Nd1 Nd1 Nd1 105.918(16) 9_655 13_645 ?
Al3 Nd1 Nd1 57.133(13) 5_545 13_645 ?
Al3 Nd1 Nd1 96.03(3) 5_445 13_645 ?
Al3 Nd1 Nd1 55.38(2) 1_545 13_645 ?
Al3 Nd1 Nd1 146.242(14) . 13_645 ?
Nd1 Nd1 Nd1 105.81(2) 13_655 13_645 ?
Nd1 Nd1 Nd1 64.98(2) 13_545 13_645 ?
Nd1 Nd1 Nd1 148.16(3) 13 13_645 ?
C4 Nd1 C4 114.804(18) . 5 ?
C4 Nd1 C4 114.804(19) 1_655 5 ?
Co2 Nd1 C4 23.27(2) 13 5 ?
Co2 Nd1 C4 73.32(4) 5_545 5 ?
Co2 Nd1 C4 139.898(18) 9 5 ?
Co2 Nd1 C4 86.05(3) 1_655 5 ?
Co2 Nd1 C4 139.898(18) 9_655 5 ?
Co2 Nd1 C4 86.05(3) . 5 ?
Nd1 Nd1 C4 131.702(19) 9_655 5 ?
Al3 Nd1 C4 57.95(2) 5_545 5 ?
Al3 Nd1 C4 57.95(2) 5_445 5 ?
Al3 Nd1 C4 166.985(11) 1_545 5 ?
Al3 Nd1 C4 70.39(3) . 5 ?
Nd1 Nd1 C4 38.923(13) 13_655 5 ?
Nd1 Nd1 C4 114.40(3) 13_545 5 ?
Nd1 Nd1 C4 38.923(12) 13 5 ?
Nd1 Nd1 C4 114.40(3) 13_645 5 ?
C4 Nd1 C4 114.804(19) . 5_545 ?
C4 Nd1 C4 114.804(19) 1_655 5_545 ?
Co2 Nd1 C4 73.32(4) 13 5_545 ?
Co2 Nd1 C4 23.27(2) 5_545 5_545 ?
Co2 Nd1 C4 86.05(3) 9 5_545 ?
Co2 Nd1 C4 139.898(18) 1_655 5_545 ?
Co2 Nd1 C4 86.05(3) 9_655 5_545 ?
Co2 Nd1 C4 139.898(18) . 5_545 ?
Nd1 Nd1 C4 131.702(19) 9_655 5_545 ?
Al3 Nd1 C4 57.95(2) 5_545 5_545 ?
Al3 Nd1 C4 57.95(2) 5_445 5_545 ?
Al3 Nd1 C4 70.39(3) 1_545 5_545 ?
Al3 Nd1 C4 166.985(12) . 5_545 ?
Nd1 Nd1 C4 114.40(3) 13_655 5_545 ?
Nd1 Nd1 C4 38.923(12) 13_545 5_545 ?
Nd1 Nd1 C4 114.40(3) 13 5_545 ?
Nd1 Nd1 C4 38.923(12) 13_645 5_545 ?
C4 Nd1 C4 96.60(4) 5 5_545 ?
C4 Nd1 Nd1 39.09(2) . 1_455 ?
C4 Nd1 Nd1 140.91(2) 1_655 1_455 ?
Co2 Nd1 Nd1 90.0 13 1_455 ?
Co2 Nd1 Nd1 90.0 5_545 1_455 ?
Co2 Nd1 Nd1 49.920(18) 9 1_455 ?
Co2 Nd1 Nd1 130.080(18) 1_655 1_455 ?
Co2 Nd1 Nd1 130.080(18) 9_655 1_455 ?
Co2 Nd1 Nd1 49.920(18) . 1_455 ?
Nd1 Nd1 Nd1 90.0 9_655 1_455 ?
Al3 Nd1 Nd1 127.082(19) 5_545 1_455 ?
Al3 Nd1 Nd1 52.918(19) 5_445 1_455 ?
Al3 Nd1 Nd1 90.0 1_545 1_455 ?
Al3 Nd1 Nd1 90.000(1) . 1_455 ?
Nd1 Nd1 Nd1 122.491(12) 13_655 1_455 ?
Nd1 Nd1 Nd1 57.509(12) 13_545 1_455 ?
Nd1 Nd1 Nd1 57.509(12) 13 1_455 ?
Nd1 Nd1 Nd1 122.491(12) 13_645 1_455 ?
C4 Nd1 Nd1 90.0 5 1_455 ?
C4 Nd1 Nd1 90.0 5_545 1_455 ?
C4 Nd1 Nd1 140.91(2) . 1_655 ?
C4 Nd1 Nd1 39.09(2) 1_655 1_655 ?
Co2 Nd1 Nd1 90.0 13 1_655 ?
Co2 Nd1 Nd1 90.0 5_545 1_655 ?
Co2 Nd1 Nd1 130.080(18) 9 1_655 ?
Co2 Nd1 Nd1 49.920(18) 1_655 1_655 ?
Co2 Nd1 Nd1 49.920(18) 9_655 1_655 ?
Co2 Nd1 Nd1 130.080(18) . 1_655 ?
Nd1 Nd1 Nd1 90.0 9_655 1_655 ?
Al3 Nd1 Nd1 52.918(19) 5_545 1_655 ?
Al3 Nd1 Nd1 127.082(19) 5_445 1_655 ?
Al3 Nd1 Nd1 90.0 1_545 1_655 ?
Al3 Nd1 Nd1 90.0 . 1_655 ?
Nd1 Nd1 Nd1 57.509(12) 13_655 1_655 ?
Nd1 Nd1 Nd1 122.491(12) 13_545 1_655 ?
Nd1 Nd1 Nd1 122.491(12) 13 1_655 ?
Nd1 Nd1 Nd1 57.509(12) 13_645 1_655 ?
C4 Nd1 Nd1 90.0 5 1_655 ?
C4 Nd1 Nd1 90.0 5_545 1_655 ?
Nd1 Nd1 Nd1 180.0 1_455 1_655 ?
C4 Co2 Al3 121.70(3) . . ?
C4 Co2 Al3 121.70(3) . 1_455 ?
Al3 Co2 Al3 116.59(6) . 1_455 ?
C4 Co2 Co2 180.0 . 9_565 ?
Al3 Co2 Co2 58.30(3) . 9_565 ?
Al3 Co2 Co2 58.30(3) 1_455 9_565 ?
C4 Co2 Nd1 115.03(3) . 13 ?
Al3 Co2 Nd1 77.15(2) . 13 ?
Al3 Co2 Nd1 77.15(2) 1_455 13 ?
Co2 Co2 Nd1 64.97(3) 9_565 13 ?
C4 Co2 Nd1 115.03(3) . 5_454 ?
Al3 Co2 Nd1 77.15(2) . 5_454 ?
Al3 Co2 Nd1 77.15(2) 1_455 5_454 ?
Co2 Co2 Nd1 64.97(3) 9_565 5_454 ?
Nd1 Co2 Nd1 129.95(6) 13 5_454 ?
C4 Co2 Nd1 56.06(2) . . ?
Al3 Co2 Nd1 75.27(2) . . ?
Al3 Co2 Nd1 147.268(17) 1_455 . ?
Co2 Co2 Nd1 123.94(2) 9_565 . ?
Nd1 Co2 Nd1 76.24(3) 13 . ?
Nd1 Co2 Nd1 135.254(17) 5_454 . ?
C4 Co2 Nd1 56.06(2) . 9 ?
Al3 Co2 Nd1 147.268(17) . 9 ?
Al3 Co2 Nd1 75.27(2) 1_455 9 ?
Co2 Co2 Nd1 123.94(2) 9_565 9 ?
Nd1 Co2 Nd1 135.254(17) 13 9 ?
Nd1 Co2 Nd1 76.24(3) 5_454 9 ?
Nd1 Co2 Nd1 112.12(5) . 9 ?
C4 Co2 Nd1 56.06(2) . 1_455 ?
Al3 Co2 Nd1 147.268(17) . 1_455 ?
Al3 Co2 Nd1 75.27(2) 1_455 1_455 ?
Co2 Co2 Nd1 123.94(2) 9_565 1_455 ?
Nd1 Co2 Nd1 76.24(3) 13 1_455 ?
Nd1 Co2 Nd1 135.254(17) 5_454 1_455 ?
Nd1 Co2 Nd1 80.16(4) . 1_455 ?
Nd1 Co2 Nd1 63.09(4) 9 1_455 ?
C4 Co2 Nd1 56.06(2) . 9_655 ?
Al3 Co2 Nd1 75.27(2) . 9_655 ?
Al3 Co2 Nd1 147.268(17) 1_455 9_655 ?
Co2 Co2 Nd1 123.94(2) 9_565 9_655 ?
Nd1 Co2 Nd1 135.254(17) 13 9_655 ?
Nd1 Co2 Nd1 76.24(3) 5_454 9_655 ?
Nd1 Co2 Nd1 63.09(4) . 9_655 ?
Nd1 Co2 Nd1 80.16(4) 9 9_655 ?
Nd1 Co2 Nd1 112.12(5) 1_455 9_655 ?
C4 Co2 Co2 0.0 . 9 ?
Al3 Co2 Co2 121.70(3) . 9 ?
Al3 Co2 Co2 121.70(3) 1_455 9 ?
Co2 Co2 Co2 180.0 9_565 9 ?
Nd1 Co2 Co2 115.03(3) 13 9 ?
Nd1 Co2 Co2 115.03(3) 5_454 9 ?
Nd1 Co2 Co2 56.06(2) . 9 ?
Nd1 Co2 Co2 56.06(2) 9 9 ?
Nd1 Co2 Co2 56.06(2) 1_455 9 ?
Nd1 Co2 Co2 56.06(2) 9_655 9 ?
C4 Co2 Co2 90.0 . 1_655 ?
Al3 Co2 Co2 31.70(3) . 1_655 ?
Al3 Co2 Co2 148.30(3) 1_455 1_655 ?
Co2 Co2 Co2 90.0 9_565 1_655 ?
Nd1 Co2 Co2 90.0 13 1_655 ?
Nd1 Co2 Co2 90.0 5_454 1_655 ?
Nd1 Co2 Co2 49.920(18) . 1_655 ?
Nd1 Co2 Co2 130.080(18) 9 1_655 ?
Nd1 Co2 Co2 130.080(18) 1_455 1_655 ?
Nd1 Co2 Co2 49.920(18) 9_655 1_655 ?
Co2 Co2 Co2 90.0 9 1_655 ?
C4 Co2 Co2 90.0 . 1_455 ?
Al3 Co2 Co2 148.30(3) . 1_455 ?
Al3 Co2 Co2 31.70(3) 1_455 1_455 ?
Co2 Co2 Co2 90.0 9_565 1_455 ?
Nd1 Co2 Co2 90.0 13 1_455 ?
Nd1 Co2 Co2 90.0 5_454 1_455 ?
Nd1 Co2 Co2 130.080(18) . 1_455 ?
Nd1 Co2 Co2 49.920(18) 9 1_455 ?
Nd1 Co2 Co2 49.920(18) 1_455 1_455 ?
Nd1 Co2 Co2 130.080(18) 9_655 1_455 ?
Co2 Co2 Co2 90.0 9 1_455 ?
Co2 Co2 Co2 180.0 1_655 1_455 ?
C4 Co2 C4 180.0 . 1_565 ?
Al3 Co2 C4 58.30(3) . 1_565 ?
Al3 Co2 C4 58.30(3) 1_455 1_565 ?
Co2 Co2 C4 0.0 9_565 1_565 ?
Nd1 Co2 C4 64.97(3) 13 1_565 ?
Nd1 Co2 C4 64.97(3) 5_454 1_565 ?
Nd1 Co2 C4 123.94(2) . 1_565 ?
Nd1 Co2 C4 123.94(2) 9 1_565 ?
Nd1 Co2 C4 123.94(2) 1_455 1_565 ?
Nd1 Co2 C4 123.94(2) 9_655 1_565 ?
Co2 Co2 C4 180.0 9 1_565 ?
Co2 Co2 C4 90.0 1_655 1_565 ?
Co2 Co2 C4 90.0 1_455 1_565 ?
C4 Co2 C4 66.559(19) . 1_455 ?
Al3 Co2 C4 171.74(4) . 1_455 ?
Al3 Co2 C4 55.15(2) 1_455 1_455 ?
Co2 Co2 C4 113.441(19) 9_565 1_455 ?
Nd1 Co2 C4 99.688(7) 13 1_455 ?
Nd1 Co2 C4 99.688(7) 5_454 1_455 ?
Nd1 Co2 C4 111.63(3) . 1_455 ?
Nd1 Co2 C4 35.626(16) 9 1_455 ?
Nd1 Co2 C4 35.626(16) 1_455 1_455 ?
Nd1 Co2 C4 111.63(4) 9_655 1_455 ?
Co2 Co2 C4 66.559(19) 9 1_455 ?
Co2 Co2 C4 156.558(19) 1_655 1_455 ?
Co2 Co2 C4 23.441(19) 1_455 1_455 ?
C4 Co2 C4 113.441(19) 1_565 1_455 ?
C4 Co2 C4 66.559(18) . 1_655 ?
Al3 Co2 C4 55.15(2) . 1_655 ?
Al3 Co2 C4 171.74(4) 1_455 1_655 ?
Co2 Co2 C4 113.441(18) 9_565 1_655 ?
Nd1 Co2 C4 99.688(7) 13 1_655 ?
Nd1 Co2 C4 99.688(8) 5_454 1_655 ?
Nd1 Co2 C4 35.626(16) . 1_655 ?
Nd1 Co2 C4 111.63(4) 9 1_655 ?
Nd1 Co2 C4 111.63(4) 1_455 1_655 ?
Nd1 Co2 C4 35.626(16) 9_655 1_655 ?
Co2 Co2 C4 66.559(18) 9 1_655 ?
Co2 Co2 C4 23.441(19) 1_655 1_655 ?
Co2 Co2 C4 156.558(19) 1_455 1_655 ?
C4 Co2 C4 113.441(18) 1_565 1_655 ?
C4 Co2 C4 133.12(4) 1_455 1_655 ?
Co2 Al3 Co2 180.0 . 9_665 ?
Co2 Al3 Co2 63.41(6) . 9_565 ?
Co2 Al3 Co2 116.59(6) 9_665 9_565 ?
Co2 Al3 Co2 116.59(6) . 1_655 ?
Co2 Al3 Co2 63.41(6) 9_665 1_655 ?
Co2 Al3 Co2 180.0 9_565 1_655 ?
Co2 Al3 Nd1 120.86(2) . 13_655 ?
Co2 Al3 Nd1 59.14(2) 9_665 13_655 ?
Co2 Al3 Nd1 120.86(2) 9_565 13_655 ?
Co2 Al3 Nd1 59.14(2) 1_655 13_655 ?
Co2 Al3 Nd1 59.14(2) . 5_454 ?
Co2 Al3 Nd1 120.86(2) 9_665 5_454 ?
Co2 Al3 Nd1 59.14(2) 9_565 5_454 ?
Co2 Al3 Nd1 120.86(2) 1_655 5_454 ?
Nd1 Al3 Nd1 180.0 13_655 5_454 ?
Co2 Al3 Nd1 120.86(2) . 5_554 ?
Co2 Al3 Nd1 59.14(2) 9_665 5_554 ?
Co2 Al3 Nd1 120.86(2) 9_565 5_554 ?
Co2 Al3 Nd1 59.14(2) 1_655 5_554 ?
Nd1 Al3 Nd1 105.84(4) 13_655 5_554 ?
Nd1 Al3 Nd1 74.16(4) 5_454 5_554 ?
Co2 Al3 Nd1 59.14(2) . 13 ?
Co2 Al3 Nd1 120.86(2) 9_665 13 ?
Co2 Al3 Nd1 59.14(2) 9_565 13 ?
Co2 Al3 Nd1 120.86(2) 1_655 13 ?
Nd1 Al3 Nd1 74.16(4) 13_655 13 ?
Nd1 Al3 Nd1 105.84(4) 5_454 13 ?
Nd1 Al3 Nd1 180.0 5_554 13 ?
Co2 Al3 Nd1 62.55(3) . . ?
Co2 Al3 Nd1 117.45(3) 9_665 . ?
Co2 Al3 Nd1 117.45(3) 9_565 . ?
Co2 Al3 Nd1 62.55(3) 1_655 . ?
Nd1 Al3 Nd1 67.484(17) 13_655 . ?
Nd1 Al3 Nd1 112.516(17) 5_454 . ?
Nd1 Al3 Nd1 112.516(17) 5_554 . ?
Nd1 Al3 Nd1 67.484(17) 13 . ?
Co2 Al3 Nd1 117.45(3) . 1_565 ?
Co2 Al3 Nd1 62.55(3) 9_665 1_565 ?
Co2 Al3 Nd1 62.55(3) 9_565 1_565 ?
Co2 Al3 Nd1 117.45(3) 1_655 1_565 ?
Nd1 Al3 Nd1 67.483(17) 13_655 1_565 ?
Nd1 Al3 Nd1 112.517(17) 5_454 1_565 ?
Nd1 Al3 Nd1 112.517(16) 5_554 1_565 ?
Nd1 Al3 Nd1 67.483(16) 13 1_565 ?
Nd1 Al3 Nd1 122.63(3) . 1_565 ?
Co2 Al3 Nd1 62.55(3) . 9_655 ?
Co2 Al3 Nd1 117.45(3) 9_665 9_655 ?
Co2 Al3 Nd1 117.45(3) 9_565 9_655 ?
Co2 Al3 Nd1 62.55(3) 1_655 9_655 ?
Nd1 Al3 Nd1 112.517(17) 13_655 9_655 ?
Nd1 Al3 Nd1 67.483(17) 5_454 9_655 ?
Nd1 Al3 Nd1 67.483(16) 5_554 9_655 ?
Nd1 Al3 Nd1 112.517(16) 13 9_655 ?
Nd1 Al3 Nd1 57.37(3) . 9_655 ?
Nd1 Al3 Nd1 180.000(13) 1_565 9_655 ?
Co2 Al3 Nd1 117.45(3) . 9_665 ?
Co2 Al3 Nd1 62.55(3) 9_665 9_665 ?
Co2 Al3 Nd1 62.55(3) 9_565 9_665 ?
Co2 Al3 Nd1 117.45(3) 1_655 9_665 ?
Nd1 Al3 Nd1 112.517(16) 13_655 9_665 ?
Nd1 Al3 Nd1 67.483(17) 5_454 9_665 ?
Nd1 Al3 Nd1 67.483(16) 5_554 9_665 ?
Nd1 Al3 Nd1 112.517(16) 13 9_665 ?
Nd1 Al3 Nd1 180.0 . 9_665 ?
Nd1 Al3 Nd1 57.37(3) 1_565 9_665 ?
Nd1 Al3 Nd1 122.63(3) 9_655 9_665 ?
Co2 Al3 C4 155.66(3) . 1_665 ?
Co2 Al3 C4 24.34(3) 9_665 1_665 ?
Co2 Al3 C4 92.25(4) 9_565 1_665 ?
Co2 Al3 C4 87.75(4) 1_655 1_665 ?
Nd1 Al3 C4 70.318(13) 13_655 1_665 ?
Nd1 Al3 C4 109.682(13) 5_454 1_665 ?
Nd1 Al3 C4 70.318(13) 5_554 1_665 ?
Nd1 Al3 C4 109.682(13) 13 1_665 ?
Nd1 Al3 C4 136.689(14) . 1_665 ?
Nd1 Al3 C4 43.311(15) 1_565 1_665 ?
Nd1 Al3 C4 136.689(15) 9_655 1_665 ?
Nd1 Al3 C4 43.311(15) 9_665 1_665 ?
Co2 Al3 C4 24.34(3) . . ?
Co2 Al3 C4 155.66(3) 9_665 . ?
Co2 Al3 C4 87.75(4) 9_565 . ?
Co2 Al3 C4 92.25(4) 1_655 . ?
Nd1 Al3 C4 109.682(13) 13_655 . ?
Nd1 Al3 C4 70.318(13) 5_454 . ?
Nd1 Al3 C4 109.682(13) 5_554 . ?
Nd1 Al3 C4 70.318(13) 13 . ?
Nd1 Al3 C4 43.311(14) . . ?
Nd1 Al3 C4 136.689(15) 1_565 . ?
Nd1 Al3 C4 43.311(15) 9_655 . ?
Nd1 Al3 C4 136.689(15) 9_665 . ?
C4 Al3 C4 180.0 1_665 . ?
Co2 Al3 C4 87.75(4) . 1_565 ?
Co2 Al3 C4 92.25(4) 9_665 1_565 ?
Co2 Al3 C4 24.34(3) 9_565 1_565 ?
Co2 Al3 C4 155.66(3) 1_655 1_565 ?
Nd1 Al3 C4 109.682(13) 13_655 1_565 ?
Nd1 Al3 C4 70.318(13) 5_454 1_565 ?
Nd1 Al3 C4 109.682(13) 5_554 1_565 ?
Nd1 Al3 C4 70.318(13) 13 1_565 ?
Nd1 Al3 C4 136.689(14) . 1_565 ?
Nd1 Al3 C4 43.311(15) 1_565 1_565 ?
Nd1 Al3 C4 136.689(15) 9_655 1_565 ?
Nd1 Al3 C4 43.311(15) 9_665 1_565 ?
C4 Al3 C4 67.92(2) 1_665 1_565 ?
C4 Al3 C4 112.08(2) . 1_565 ?
Co2 Al3 C4 92.25(4) . 1_655 ?
Co2 Al3 C4 87.75(4) 9_665 1_655 ?
Co2 Al3 C4 155.66(3) 9_565 1_655 ?
Co2 Al3 C4 24.34(3) 1_655 1_655 ?
Nd1 Al3 C4 70.318(13) 13_655 1_655 ?
Nd1 Al3 C4 109.682(13) 5_454 1_655 ?
Nd1 Al3 C4 70.318(13) 5_554 1_655 ?
Nd1 Al3 C4 109.682(13) 13 1_655 ?
Nd1 Al3 C4 43.311(14) . 1_655 ?
Nd1 Al3 C4 136.689(15) 1_565 1_655 ?
Nd1 Al3 C4 43.311(15) 9_655 1_655 ?
Nd1 Al3 C4 136.689(15) 9_665 1_655 ?
C4 Al3 C4 112.08(2) 1_665 1_655 ?
C4 Al3 C4 67.92(2) . 1_655 ?
C4 Al3 C4 180.0 1_565 1_655 ?
Co2 Al3 Al3 31.70(3) . 1_455 ?
Co2 Al3 Al3 148.30(3) 9_665 1_455 ?
Co2 Al3 Al3 31.70(3) 9_565 1_455 ?
Co2 Al3 Al3 148.30(3) 1_655 1_455 ?
Nd1 Al3 Al3 127.082(19) 13_655 1_455 ?
Nd1 Al3 Al3 52.918(19) 5_454 1_455 ?
Nd1 Al3 Al3 127.082(19) 5_554 1_455 ?
Nd1 Al3 Al3 52.92(2) 13 1_455 ?
Nd1 Al3 Al3 90.0 . 1_455 ?
Nd1 Al3 Al3 90.0 1_565 1_455 ?
Nd1 Al3 Al3 90.0 9_655 1_455 ?
Nd1 Al3 Al3 90.0 9_665 1_455 ?
C4 Al3 Al3 123.958(13) 1_665 1_455 ?
C4 Al3 Al3 56.042(13) . 1_455 ?
C4 Al3 Al3 56.042(12) 1_565 1_455 ?
C4 Al3 Al3 123.958(13) 1_655 1_455 ?
Co2 Al3 Al3 148.30(3) . 1_655 ?
Co2 Al3 Al3 31.70(3) 9_665 1_655 ?
Co2 Al3 Al3 148.30(3) 9_565 1_655 ?
Co2 Al3 Al3 31.70(3) 1_655 1_655 ?
Nd1 Al3 Al3 52.918(19) 13_655 1_655 ?
Nd1 Al3 Al3 127.082(19) 5_454 1_655 ?
Nd1 Al3 Al3 52.918(19) 5_554 1_655 ?
Nd1 Al3 Al3 127.082(19) 13 1_655 ?
Nd1 Al3 Al3 90.0 . 1_655 ?
Nd1 Al3 Al3 90.0 1_565 1_655 ?
Nd1 Al3 Al3 90.0 9_655 1_655 ?
Nd1 Al3 Al3 90.0 9_665 1_655 ?
C4 Al3 Al3 56.042(13) 1_665 1_655 ?
C4 Al3 Al3 123.958(13) . 1_655 ?
C4 Al3 Al3 123.958(12) 1_565 1_655 ?
C4 Al3 Al3 56.042(12) 1_655 1_655 ?
Al3 Al3 Al3 180.0 1_455 1_655 ?
Co2 Al3 C4 90.0 . 5 ?
Co2 Al3 C4 90.0 9_665 5 ?
Co2 Al3 C4 90.0 9_565 5 ?
Co2 Al3 C4 90.0 1_655 5 ?
Nd1 Al3 C4 37.082(19) 13_655 5 ?
Nd1 Al3 C4 142.92(2) 5_454 5 ?
Nd1 Al3 C4 142.918(19) 5_554 5 ?
Nd1 Al3 C4 37.082(19) 13 5 ?
Nd1 Al3 C4 61.313(17) . 5 ?
Nd1 Al3 C4 61.313(16) 1_565 5 ?
Nd1 Al3 C4 118.687(16) 9_655 5 ?
Nd1 Al3 C4 118.687(17) 9_665 5 ?
C4 Al3 C4 90.0 1_665 5 ?
C4 Al3 C4 90.0 . 5 ?
C4 Al3 C4 90.0 1_565 5 ?
C4 Al3 C4 90.0 1_655 5 ?
Al3 Al3 C4 90.0 1_455 5 ?
Al3 Al3 C4 90.0 1_655 5 ?
Co2 Al3 C4 90.0 . 5_554 ?
Co2 Al3 C4 90.0 9_665 5_554 ?
Co2 Al3 C4 90.0 9_565 5_554 ?
Co2 Al3 C4 90.0 1_655 5_554 ?
Nd1 Al3 C4 142.92(2) 13_655 5_554 ?
Nd1 Al3 C4 37.082(19) 5_454 5_554 ?
Nd1 Al3 C4 37.082(19) 5_554 5_554 ?
Nd1 Al3 C4 142.918(19) 13 5_554 ?
Nd1 Al3 C4 118.687(17) . 5_554 ?
Nd1 Al3 C4 118.687(16) 1_565 5_554 ?
Nd1 Al3 C4 61.313(16) 9_655 5_554 ?
Nd1 Al3 C4 61.313(17) 9_665 5_554 ?
C4 Al3 C4 90.0 1_665 5_554 ?
C4 Al3 C4 90.0 . 5_554 ?
C4 Al3 C4 90.0 1_565 5_554 ?
C4 Al3 C4 90.0 1_655 5_554 ?
Al3 Al3 C4 90.0 1_455 5_554 ?
Al3 Al3 C4 90.0 1_655 5_554 ?
C4 Al3 C4 180.0 5 5_554 ?
Co2 C4 Co2 180.0 9 . ?
Co2 C4 Nd1 90.0 9 . ?
Co2 C4 Nd1 90.0 . . ?
Co2 C4 Nd1 90.0 9 9 ?
Co2 C4 Nd1 90.0 . 9 ?
Nd1 C4 Nd1 180.0 . 9 ?
Co2 C4 Nd1 90.0 9 9_655 ?
Co2 C4 Nd1 90.0 . 9_655 ?
Nd1 C4 Nd1 78.19(4) . 9_655 ?
Nd1 C4 Nd1 101.81(4) 9 9_655 ?
Co2 C4 Nd1 90.0 9 1_455 ?
Co2 C4 Nd1 90.0 . 1_455 ?
Nd1 C4 Nd1 101.81(4) . 1_455 ?
Nd1 C4 Nd1 78.19(4) 9 1_455 ?
Nd1 C4 Nd1 180.0 9_655 1_455 ?
Co2 C4 Al3 33.958(13) 9 1_445 ?
Co2 C4 Al3 146.042(13) . 1_445 ?
Nd1 C4 Al3 115.691(13) . 1_445 ?
Nd1 C4 Al3 64.309(14) 9 1_445 ?
Nd1 C4 Al3 115.691(14) 9_655 1_445 ?
Nd1 C4 Al3 64.309(14) 1_455 1_445 ?
Co2 C4 Al3 146.042(13) 9 . ?
Co2 C4 Al3 33.958(13) . . ?
Nd1 C4 Al3 64.309(13) . . ?
Nd1 C4 Al3 115.691(14) 9 . ?
Nd1 C4 Al3 64.309(14) 9_655 . ?
Nd1 C4 Al3 115.691(14) 1_455 . ?
Al3 C4 Al3 180.0 1_445 . ?
Co2 C4 Al3 146.042(13) 9 1_455 ?
Co2 C4 Al3 33.958(13) . 1_455 ?
Nd1 C4 Al3 115.691(14) . 1_455 ?
Nd1 C4 Al3 64.309(14) 9 1_455 ?
Nd1 C4 Al3 115.691(14) 9_655 1_455 ?
Nd1 C4 Al3 64.309(14) 1_455 1_455 ?
Al3 C4 Al3 112.08(2) 1_445 1_455 ?
Al3 C4 Al3 67.92(2) . 1_455 ?
Co2 C4 Al3 33.958(13) 9 1_545 ?
Co2 C4 Al3 146.042(13) . 1_545 ?
Nd1 C4 Al3 64.309(14) . 1_545 ?
Nd1 C4 Al3 115.691(14) 9 1_545 ?
Nd1 C4 Al3 64.309(14) 9_655 1_545 ?
Nd1 C4 Al3 115.691(14) 1_455 1_545 ?
Al3 C4 Al3 67.92(2) 1_445 1_545 ?
Al3 C4 Al3 112.08(2) . 1_545 ?
Al3 C4 Al3 180.0 1_455 1_545 ?
Co2 C4 Nd1 138.298(19) 9 13 ?
Co2 C4 Nd1 41.702(19) . 13 ?
Nd1 C4 Nd1 65.196(19) . 13 ?
Nd1 C4 Nd1 114.804(18) 9 13 ?
Nd1 C4 Nd1 114.804(19) 9_655 13 ?
Nd1 C4 Nd1 65.196(19) 1_455 13 ?
Al3 C4 Nd1 128.263(16) 1_445 13 ?
Al3 C4 Nd1 51.737(16) . 13 ?
Al3 C4 Nd1 51.737(17) 1_455 13 ?
Al3 C4 Nd1 128.263(17) 1_545 13 ?
Co2 C4 Nd1 41.702(19) 9 5_444 ?
Co2 C4 Nd1 138.298(19) . 5_444 ?
Nd1 C4 Nd1 114.804(18) . 5_444 ?
Nd1 C4 Nd1 65.196(18) 9 5_444 ?
Nd1 C4 Nd1 65.196(19) 9_655 5_444 ?
Nd1 C4 Nd1 114.804(19) 1_455 5_444 ?
Al3 C4 Nd1 51.737(16) 1_445 5_444 ?
Al3 C4 Nd1 128.263(16) . 5_444 ?
Al3 C4 Nd1 128.263(17) 1_455 5_444 ?
Al3 C4 Nd1 51.737(17) 1_545 5_444 ?
Nd1 C4 Nd1 180.0 13 5_444 ?
Co2 C4 Nd1 41.702(19) 9 13_545 ?
Co2 C4 Nd1 138.298(19) . 13_545 ?
Nd1 C4 Nd1 65.196(19) . 13_545 ?
Nd1 C4 Nd1 114.804(19) 9 13_545 ?
Nd1 C4 Nd1 114.804(19) 9_655 13_545 ?
Nd1 C4 Nd1 65.196(19) 1_455 13_545 ?
Al3 C4 Nd1 51.737(17) 1_445 13_545 ?
Al3 C4 Nd1 128.263(17) . 13_545 ?
Al3 C4 Nd1 128.263(17) 1_455 13_545 ?
Al3 C4 Nd1 51.737(16) 1_545 13_545 ?
Nd1 C4 Nd1 96.60(4) 13 13_545 ?
Nd1 C4 Nd1 83.40(4) 5_444 13_545 ?
Co2 C4 Nd1 138.298(19) 9 5_454 ?
Co2 C4 Nd1 41.702(19) . 5_454 ?
Nd1 C4 Nd1 114.804(19) . 5_454 ?
Nd1 C4 Nd1 65.196(19) 9 5_454 ?
Nd1 C4 Nd1 65.196(19) 9_655 5_454 ?
Nd1 C4 Nd1 114.804(19) 1_455 5_454 ?
Al3 C4 Nd1 128.263(17) 1_445 5_454 ?
Al3 C4 Nd1 51.737(17) . 5_454 ?
Al3 C4 Nd1 51.737(16) 1_455 5_454 ?
Al3 C4 Nd1 128.263(17) 1_545 5_454 ?
Nd1 C4 Nd1 83.40(4) 13 5_454 ?
Nd1 C4 Nd1 96.60(4) 5_444 5_454 ?
Nd1 C4 Nd1 180.0 13_545 5_454 ?
Co2 C4 C4 90.0 9 1_655 ?
Co2 C4 C4 90.0 . 1_655 ?
Nd1 C4 C4 39.09(2) . 1_655 ?
Nd1 C4 C4 140.91(2) 9 1_655 ?
Nd1 C4 C4 39.09(2) 9_655 1_655 ?
Nd1 C4 C4 140.91(2) 1_455 1_655 ?
Al3 C4 C4 123.958(13) 1_445 1_655 ?
Al3 C4 C4 56.042(13) . 1_655 ?
Al3 C4 C4 123.958(13) 1_455 1_655 ?
Al3 C4 C4 56.042(13) 1_545 1_655 ?
Nd1 C4 C4 90.0 13 1_655 ?
Nd1 C4 C4 90.0 5_444 1_655 ?
Nd1 C4 C4 90.0 13_545 1_655 ?
Nd1 C4 C4 90.0 5_454 1_655 ?
Co2 C4 C4 90.0 9 1_455 ?
Co2 C4 C4 90.0 . 1_455 ?
Nd1 C4 C4 140.91(2) . 1_455 ?
Nd1 C4 C4 39.09(2) 9 1_455 ?
Nd1 C4 C4 140.91(2) 9_655 1_455 ?
Nd1 C4 C4 39.09(2) 1_455 1_455 ?
Al3 C4 C4 56.042(13) 1_445 1_455 ?
Al3 C4 C4 123.958(13) . 1_455 ?
Al3 C4 C4 56.042(13) 1_455 1_455 ?
Al3 C4 C4 123.958(13) 1_545 1_455 ?
Nd1 C4 C4 90.0 13 1_455 ?
Nd1 C4 C4 90.0 5_444 1_455 ?
Nd1 C4 C4 90.0 13_545 1_455 ?
Nd1 C4 C4 90.0 5_454 1_455 ?
C4 C4 C4 180.0 1_655 1_455 ?
Co2 C4 Co2 0.0 9 1_545 ?
Co2 C4 Co2 180.0 . 1_545 ?
Nd1 C4 Co2 90.0 . 1_545 ?
Nd1 C4 Co2 90.0 9 1_545 ?
Nd1 C4 Co2 90.0 9_655 1_545 ?
Nd1 C4 Co2 90.0 1_455 1_545 ?
Al3 C4 Co2 33.958(13) 1_445 1_545 ?
Al3 C4 Co2 146.042(13) . 1_545 ?
Al3 C4 Co2 146.042(13) 1_455 1_545 ?
Al3 C4 Co2 33.958(13) 1_545 1_545 ?
Nd1 C4 Co2 138.298(19) 13 1_545 ?
Nd1 C4 Co2 41.702(19) 5_444 1_545 ?
Nd1 C4 Co2 41.702(19) 13_545 1_545 ?
Nd1 C4 Co2 138.298(19) 5_454 1_545 ?
C4 C4 Co2 90.0 1_655 1_545 ?
C4 C4 Co2 90.0 1_455 1_545 ?
Co2 C4 Co2 180.0 9 9_565 ?
Co2 C4 Co2 0.0 . 9_565 ?
Nd1 C4 Co2 90.0 . 9_565 ?
Nd1 C4 Co2 90.0 9 9_565 ?
Nd1 C4 Co2 90.0 9_655 9_565 ?
Nd1 C4 Co2 90.0 1_455 9_565 ?
Al3 C4 Co2 146.042(13) 1_445 9_565 ?
Al3 C4 Co2 33.958(13) . 9_565 ?
Al3 C4 Co2 33.958(13) 1_455 9_565 ?
Al3 C4 Co2 146.042(13) 1_545 9_565 ?
Nd1 C4 Co2 41.702(19) 13 9_565 ?
Nd1 C4 Co2 138.298(19) 5_444 9_565 ?
Nd1 C4 Co2 138.298(19) 13_545 9_565 ?
Nd1 C4 Co2 41.702(19) 5_454 9_565 ?
C4 C4 Co2 90.0 1_655 9_565 ?
C4 C4 Co2 90.0 1_455 9_565 ?
Co2 C4 Co2 180.0 1_545 9_565 ?
Co2 C4 Al3 90.0 9 5_445 ?
Co2 C4 Al3 90.0 . 5_445 ?
Nd1 C4 Al3 50.91(2) . 5_445 ?
Nd1 C4 Al3 129.09(2) 9 5_445 ?
Nd1 C4 Al3 129.09(2) 9_655 5_445 ?
Nd1 C4 Al3 50.91(2) 1_455 5_445 ?
Al3 C4 Al3 90.0 1_445 5_445 ?
Al3 C4 Al3 90.0 . 5_445 ?
Al3 C4 Al3 90.0 1_455 5_445 ?
Al3 C4 Al3 90.0 1_545 5_445 ?
Nd1 C4 Al3 48.298(19) 13 5_445 ?
Nd1 C4 Al3 131.702(19) 5_444 5_445 ?
Nd1 C4 Al3 48.298(19) 13_545 5_445 ?
Nd1 C4 Al3 131.702(19) 5_454 5_445 ?
C4 C4 Al3 90.0 1_655 5_445 ?
C4 C4 Al3 90.0 1_455 5_445 ?
Co2 C4 Al3 90.0 1_545 5_445 ?
Co2 C4 Al3 90.0 9_565 5_445 ?
Co2 C4 Al3 90.0 9 5_444 ?
Co2 C4 Al3 90.0 . 5_444 ?
Nd1 C4 Al3 129.09(2) . 5_444 ?
Nd1 C4 Al3 50.91(2) 9 5_444 ?
Nd1 C4 Al3 50.91(2) 9_655 5_444 ?
Nd1 C4 Al3 129.09(2) 1_455 5_444 ?
Al3 C4 Al3 90.0 1_445 5_444 ?
Al3 C4 Al3 90.0 . 5_444 ?
Al3 C4 Al3 90.0 1_455 5_444 ?
Al3 C4 Al3 90.0 1_545 5_444 ?
Nd1 C4 Al3 131.702(19) 13 5_444 ?
Nd1 C4 Al3 48.298(19) 5_444 5_444 ?
Nd1 C4 Al3 131.702(19) 13_545 5_444 ?
Nd1 C4 Al3 48.298(19) 5_454 5_444 ?
C4 C4 Al3 90.0 1_655 5_444 ?
C4 C4 Al3 90.0 1_455 5_444 ?
Co2 C4 Al3 90.0 1_545 5_444 ?
Co2 C4 Al3 90.0 9_565 5_444 ?
Al3 C4 Al3 180.0 5_445 5_444 ?
Co2 C4 Co2 66.559(18) 9 9_455 ?
Co2 C4 Co2 113.441(18) . 9_455 ?
Nd1 C4 Co2 135.40(2) . 9_455 ?
Nd1 C4 Co2 44.60(2) 9 9_455 ?
Nd1 C4 Co2 135.40(2) 9_655 9_455 ?
Nd1 C4 Co2 44.60(2) 1_455 9_455 ?
Al3 C4 Co2 32.601(16) 1_445 9_455 ?
Al3 C4 Co2 147.399(16) . 9_455 ?
Al3 C4 Co2 79.48(3) 1_455 9_455 ?
Al3 C4 Co2 100.52(3) 1_545 9_455 ?
Nd1 C4 Co2 107.278(15) 13 9_455 ?
Nd1 C4 Co2 72.722(15) 5_444 9_455 ?
Nd1 C4 Co2 72.722(15) 13_545 9_455 ?
Nd1 C4 Co2 107.278(15) 5_454 9_455 ?
C4 C4 Co2 156.559(19) 1_655 9_455 ?
C4 C4 Co2 23.441(19) 1_455 9_455 ?
Co2 C4 Co2 66.559(18) 1_545 9_455 ?
Co2 C4 Co2 113.441(18) 9_565 9_455 ?
Al3 C4 Co2 90.0 5_445 9_455 ?
Al3 C4 Co2 90.0 5_444 9_455 ?
Co2 C4 Co2 113.441(18) 9 1_655 ?
Co2 C4 Co2 66.559(18) . 1_655 ?
Nd1 C4 Co2 44.60(2) . 1_655 ?
Nd1 C4 Co2 135.40(2) 9 1_655 ?
Nd1 C4 Co2 44.60(2) 9_655 1_655 ?
Nd1 C4 Co2 135.40(2) 1_455 1_655 ?
Al3 C4 Co2 147.399(16) 1_445 1_655 ?
Al3 C4 Co2 32.601(16) . 1_655 ?
Al3 C4 Co2 100.52(3) 1_455 1_655 ?
Al3 C4 Co2 79.48(3) 1_545 1_655 ?
Nd1 C4 Co2 72.722(15) 13 1_655 ?
Nd1 C4 Co2 107.278(15) 5_444 1_655 ?
Nd1 C4 Co2 107.278(15) 13_545 1_655 ?
Nd1 C4 Co2 72.722(15) 5_454 1_655 ?
C4 C4 Co2 23.441(19) 1_655 1_655 ?
C4 C4 Co2 156.559(19) 1_455 1_655 ?
Co2 C4 Co2 113.441(18) 1_545 1_655 ?
Co2 C4 Co2 66.559(18) 9_565 1_655 ?
Al3 C4 Co2 90.0 5_445 1_655 ?
Al3 C4 Co2 90.0 5_444 1_655 ?
Co2 C4 Co2 180.0 9_455 1_655 ?
Co2 C4 Co2 113.441(19) 9 1_455 ?
Co2 C4 Co2 66.559(19) . 1_455 ?
Nd1 C4 Co2 135.40(2) . 1_455 ?
Nd1 C4 Co2 44.60(2) 9 1_455 ?
Nd1 C4 Co2 135.40(2) 9_655 1_455 ?
Nd1 C4 Co2 44.60(2) 1_455 1_455 ?
Al3 C4 Co2 79.48(3) 1_445 1_455 ?
Al3 C4 Co2 100.52(3) . 1_455 ?
Al3 C4 Co2 32.601(16) 1_455 1_455 ?
Al3 C4 Co2 147.399(16) 1_545 1_455 ?
Nd1 C4 Co2 72.722(15) 13 1_455 ?
Nd1 C4 Co2 107.278(15) 5_444 1_455 ?
Nd1 C4 Co2 107.278(15) 13_545 1_455 ?
Nd1 C4 Co2 72.722(15) 5_454 1_455 ?
C4 C4 Co2 156.559(19) 1_655 1_455 ?
C4 C4 Co2 23.441(19) 1_455 1_455 ?
Co2 C4 Co2 113.441(19) 1_545 1_455 ?
Co2 C4 Co2 66.559(19) 9_565 1_455 ?
Al3 C4 Co2 90.0 5_445 1_455 ?
Al3 C4 Co2 90.0 5_444 1_455 ?
Co2 C4 Co2 46.88(4) 9_455 1_455 ?
Co2 C4 Co2 133.12(4) 1_655 1_455 ?
Co2 C4 Co2 66.559(19) 9 9_655 ?
Co2 C4 Co2 113.441(19) . 9_655 ?
Nd1 C4 Co2 44.60(2) . 9_655 ?
Nd1 C4 Co2 135.40(2) 9 9_655 ?
Nd1 C4 Co2 44.60(2) 9_655 9_655 ?
Nd1 C4 Co2 135.40(2) 1_455 9_655 ?
Al3 C4 Co2 100.52(3) 1_445 9_655 ?
Al3 C4 Co2 79.48(3) . 9_655 ?
Al3 C4 Co2 147.399(16) 1_455 9_655 ?
Al3 C4 Co2 32.601(16) 1_545 9_655 ?
Nd1 C4 Co2 107.278(15) 13 9_655 ?
Nd1 C4 Co2 72.722(15) 5_444 9_655 ?
Nd1 C4 Co2 72.722(15) 13_545 9_655 ?
Nd1 C4 Co2 107.278(15) 5_454 9_655 ?
C4 C4 Co2 23.441(19) 1_655 9_655 ?
C4 C4 Co2 156.559(19) 1_455 9_655 ?
Co2 C4 Co2 66.559(19) 1_545 9_655 ?
Co2 C4 Co2 113.441(19) 9_565 9_655 ?
Al3 C4 Co2 90.0 5_445 9_655 ?
Al3 C4 Co2 90.0 5_444 9_655 ?
Co2 C4 Co2 133.12(4) 9_455 9_655 ?
Co2 C4 Co2 46.88(4) 1_655 9_655 ?
Co2 C4 Co2 180.0 1_455 9_655 ?

_refine_diff_density_max         4.102
_refine_diff_density_min         -3.941
_refine_diff_density_rms         0.625

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Pr2Co2AlC
_database_code_depnum_ccdc_archive 'CCDC 2253146'
loop_
_audit_author_name
_audit_author_address
'Anna Tursina'
;Lomonosov Moscow State University
Russia
;
_audit_update_record             
;
2023-03-31 deposited with the CCDC.	2023-07-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C Al Co2 Pr2'
_chemical_formula_weight         438.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.0406 0.0313 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3050 0.6296 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.5424 1.8624 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0015 0.0009 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           71
_space_group_name_H-M_alt        'I m m m'
_space_group_name_Hall           '-I 2 2'

_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, -y, -z'
'-x, y, -z'
'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'
'-x, -y, -z'
'x, y, -z'
'-x, y, z'
'x, -y, z'
'-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'

_cell_length_a                   4.1290(9)
_cell_length_b                   6.1152(18)
_cell_length_c                   8.844(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     223.31(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      8.11
_cell_measurement_theta_max      14.34

_exptl_crystal_description       prism
_exptl_crystal_colour            metallic_grey
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    6.524
_exptl_crystal_F_000             382
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    15.103
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.7238
_exptl_absorpt_correction_T_max  0.9957
_exptl_absorpt_process_details   'WinGX (Farrugia, 1998)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.56087
_diffrn_radiation_type           AgK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            538
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       2
_diffrn_reflns_theta_min         3.196
_diffrn_reflns_theta_max         27.948
_diffrn_reflns_theta_full        19.665
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             341
_reflns_number_gt                331
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0324P)²+1.8707P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.024(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         341
_refine_ls_number_parameters     16
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0223
_refine_ls_wR_factor_ref         0.0637
_refine_ls_wR_factor_gt          0.0633
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_restrained_S_all      1.181
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pr1 Pr 0.500000 0.000000 0.19019(4) 0.00960(16) Uani 1 4 d S T P . .
Co2 Co 0.000000 0.29263(16) 0.000000 0.0099(2) Uani 1 4 d S T P . .
Al3 Al 0.500000 0.500000 0.000000 0.0107(5) Uani 1 8 d S T P . .
C4 C 0.000000 0.000000 0.000000 0.0112(14) Uani 1 8 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pr1 C4 2.6630(5) . ?
Pr1 C4 2.6630(5) 1_655 ?
Pr1 Co2 3.0192(10) 13 ?
Pr1 Co2 3.0192(10) 5_545 ?
Pr1 Co2 3.2084(8) 9 ?
Pr1 Co2 3.2084(8) 1_655 ?
Pr1 Co2 3.2084(8) 9_655 ?
Pr1 Co2 3.2084(8) . ?
Pr1 Pr1 3.3640(13) 9_655 ?
Pr1 Al3 3.4307(8) 5_545 ?
Pr1 Al3 3.4307(8) 5_445 ?
Pr1 Al3 3.4897(9) 1_545 ?
Pr1 Al3 3.4897(8) . ?
Pr1 Pr1 3.8380(8) 13_655 ?
Pr1 Pr1 3.8380(8) 13_545 ?
Pr1 Pr1 3.8380(8) 13 ?
Pr1 Pr1 3.8380(8) 13_645 ?
Pr1 C4 4.1057(9) 5 ?
Pr1 C4 4.1057(9) 5_545 ?
Pr1 Pr1 4.1290(9) 1_455 ?
Pr1 Pr1 4.1290(9) 1_655 ?
Co2 C4 1.7895(11) . ?
Co2 Al3 2.4228(7) . ?
Co2 Al3 2.4228(7) 1_455 ?
Co2 Co2 2.536(2) 9_565 ?
Co2 Co2 3.579(2) 9 ?
Co2 Co2 4.1290(9) 1_655 ?
Co2 Co2 4.1290(9) 1_455 ?
Co2 C4 4.3257(16) 1_565 ?
Al3 C4 3.6893(8) 1_665 ?
Al3 C4 3.6893(8) . ?
Al3 C4 3.6893(8) 1_565 ?
Al3 C4 3.6893(8) 1_655 ?
Al3 Al3 4.1290(9) 1_455 ?
Al3 Al3 4.1290(9) 1_655 ?
Al3 C4 4.4220(15) 5 ?
Al3 C4 4.4220(15) 5_554 ?
C4 C4 4.1290(9) 1_655 ?
C4 C4 4.1290(9) 1_455 ?

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
_geom_angle_publ_flag
C4 Pr1 C4 101.66(3) . 1_655 ?
C4 Pr1 Co2 124.975(14) . 13 ?
C4 Pr1 Co2 124.975(14) 1_655 13 ?
C4 Pr1 Co2 124.975(14) . 5_545 ?
C4 Pr1 Co2 124.975(14) 1_655 5_545 ?
Co2 Pr1 Co2 49.67(4) 13 5_545 ?
C4 Pr1 Co2 33.901(17) . 9 ?
C4 Pr1 Co2 99.66(2) 1_655 9 ?
Co2 Pr1 Co2 135.238(12) 13 9 ?
Co2 Pr1 Co2 103.976(18) 5_545 9 ?
C4 Pr1 Co2 99.66(2) . 1_655 ?
C4 Pr1 Co2 33.901(17) 1_655 1_655 ?
Co2 Pr1 Co2 103.976(17) 13 1_655 ?
Co2 Pr1 Co2 135.238(11) 5_545 1_655 ?
Co2 Pr1 Co2 116.76(2) 9 1_655 ?
C4 Pr1 Co2 99.66(2) . 9_655 ?
C4 Pr1 Co2 33.901(17) 1_655 9_655 ?
Co2 Pr1 Co2 135.238(11) 13 9_655 ?
Co2 Pr1 Co2 103.976(18) 5_545 9_655 ?
Co2 Pr1 Co2 80.10(2) 9 9_655 ?
Co2 Pr1 Co2 67.80(3) 1_655 9_655 ?
C4 Pr1 Co2 33.901(17) . . ?
C4 Pr1 Co2 99.66(2) 1_655 . ?
Co2 Pr1 Co2 103.976(18) 13 . ?
Co2 Pr1 Co2 135.238(11) 5_545 . ?
Co2 Pr1 Co2 67.80(3) 9 . ?
Co2 Pr1 Co2 80.10(2) 1_655 . ?
Co2 Pr1 Co2 116.76(2) 9_655 . ?
C4 Pr1 Pr1 50.829(13) . 9_655 ?
C4 Pr1 Pr1 50.829(12) 1_655 9_655 ?
Co2 Pr1 Pr1 155.16(2) 13 9_655 ?
Co2 Pr1 Pr1 155.16(2) 5_545 9_655 ?
Co2 Pr1 Pr1 58.382(12) 9 9_655 ?
Co2 Pr1 Pr1 58.382(13) 1_655 9_655 ?
Co2 Pr1 Pr1 58.382(13) 9_655 9_655 ?
Co2 Pr1 Pr1 58.382(12) . 9_655 ?
C4 Pr1 Al3 166.168(9) . 5_545 ?
C4 Pr1 Al3 92.17(2) 1_655 5_545 ?
Co2 Pr1 Al3 43.547(15) 13 5_545 ?
Co2 Pr1 Al3 43.547(15) 5_545 5_545 ?
Co2 Pr1 Al3 143.700(16) 9 5_545 ?
Co2 Pr1 Al3 91.804(19) 1_655 5_545 ?
Co2 Pr1 Al3 91.804(19) 9_655 5_545 ?
Co2 Pr1 Al3 143.700(16) . 5_545 ?
Pr1 Pr1 Al3 143.003(11) 9_655 5_545 ?
C4 Pr1 Al3 92.17(2) . 5_445 ?
C4 Pr1 Al3 166.168(9) 1_655 5_445 ?
Co2 Pr1 Al3 43.547(16) 13 5_445 ?
Co2 Pr1 Al3 43.547(15) 5_545 5_445 ?
Co2 Pr1 Al3 91.804(19) 9 5_445 ?
Co2 Pr1 Al3 143.700(17) 1_655 5_445 ?
Co2 Pr1 Al3 143.700(16) 9_655 5_445 ?
Co2 Pr1 Al3 91.804(19) . 5_445 ?
Pr1 Pr1 Al3 143.003(11) 9_655 5_445 ?
Al3 Pr1 Al3 73.99(2) 5_545 5_445 ?
C4 Pr1 Al3 72.275(11) . 1_545 ?
C4 Pr1 Al3 72.275(10) 1_655 1_545 ?
Co2 Pr1 Al3 143.651(18) 13 1_545 ?
Co2 Pr1 Al3 93.98(3) 5_545 1_545 ?
Co2 Pr1 Al3 42.150(15) 9 1_545 ?
Co2 Pr1 Al3 103.65(2) 1_655 1_545 ?
Co2 Pr1 Al3 42.150(14) 9_655 1_545 ?
Co2 Pr1 Al3 103.65(2) . 1_545 ?
Pr1 Pr1 Al3 61.184(11) 9_655 1_545 ?
Al3 Pr1 Al3 112.641(11) 5_545 1_545 ?
Al3 Pr1 Al3 112.641(11) 5_445 1_545 ?
C4 Pr1 Al3 72.275(11) . . ?
C4 Pr1 Al3 72.275(10) 1_655 . ?
Co2 Pr1 Al3 93.98(3) 13 . ?
Co2 Pr1 Al3 143.651(18) 5_545 . ?
Co2 Pr1 Al3 103.65(2) 9 . ?
Co2 Pr1 Al3 42.150(14) 1_655 . ?
Co2 Pr1 Al3 103.65(2) 9_655 . ?
Co2 Pr1 Al3 42.150(14) . . ?
Pr1 Pr1 Al3 61.184(12) 9_655 . ?
Al3 Pr1 Al3 112.641(11) 5_545 . ?
Al3 Pr1 Al3 112.641(11) 5_445 . ?
Al3 Pr1 Al3 122.37(2) 1_545 . ?
C4 Pr1 Pr1 126.238(12) . 13_655 ?
C4 Pr1 Pr1 75.942(13) 1_655 13_655 ?
Co2 Pr1 Pr1 54.213(15) 13 13_655 ?
Co2 Pr1 Pr1 94.84(2) 5_545 13_655 ?
Co2 Pr1 Pr1 159.227(18) 9 13_655 ?
Co2 Pr1 Pr1 49.762(18) 1_655 13_655 ?
Co2 Pr1 Pr1 104.05(2) 9_655 13_655 ?
Co2 Pr1 Pr1 92.65(2) . 13_655 ?
Pr1 Pr1 Pr1 106.001(11) 9_655 13_655 ?
Al3 Pr1 Pr1 57.053(10) 5_545 13_655 ?
Al3 Pr1 Pr1 95.943(16) 5_445 13_655 ?
Al3 Pr1 Pr1 146.189(11) 1_545 13_655 ?
Al3 Pr1 Pr1 55.587(17) . 13_655 ?
C4 Pr1 Pr1 75.942(13) . 13_545 ?
C4 Pr1 Pr1 126.238(11) 1_655 13_545 ?
Co2 Pr1 Pr1 94.84(2) 13 13_545 ?
Co2 Pr1 Pr1 54.213(15) 5_545 13_545 ?
Co2 Pr1 Pr1 49.762(18) 9 13_545 ?
Co2 Pr1 Pr1 159.227(18) 1_655 13_545 ?
Co2 Pr1 Pr1 92.65(2) 9_655 13_545 ?
Co2 Pr1 Pr1 104.05(2) . 13_545 ?
Pr1 Pr1 Pr1 106.001(11) 9_655 13_545 ?
Al3 Pr1 Pr1 95.943(16) 5_545 13_545 ?
Al3 Pr1 Pr1 57.053(10) 5_445 13_545 ?
Al3 Pr1 Pr1 55.587(17) 1_545 13_545 ?
Al3 Pr1 Pr1 146.189(11) . 13_545 ?
Pr1 Pr1 Pr1 148.00(2) 13_655 13_545 ?
C4 Pr1 Pr1 75.942(13) . 13 ?
C4 Pr1 Pr1 126.238(11) 1_655 13 ?
Co2 Pr1 Pr1 54.213(15) 13 13 ?
Co2 Pr1 Pr1 94.84(2) 5_545 13 ?
Co2 Pr1 Pr1 104.05(2) 9 13 ?
Co2 Pr1 Pr1 92.65(2) 1_655 13 ?
Co2 Pr1 Pr1 159.227(18) 9_655 13 ?
Co2 Pr1 Pr1 49.762(18) . 13 ?
Pr1 Pr1 Pr1 106.001(11) 9_655 13 ?
Al3 Pr1 Pr1 95.943(16) 5_545 13 ?
Al3 Pr1 Pr1 57.053(10) 5_445 13 ?
Al3 Pr1 Pr1 146.189(11) 1_545 13 ?
Al3 Pr1 Pr1 55.587(17) . 13 ?
Pr1 Pr1 Pr1 65.083(18) 13_655 13 ?
Pr1 Pr1 Pr1 105.62(2) 13_545 13 ?
C4 Pr1 Pr1 126.238(11) . 13_645 ?
C4 Pr1 Pr1 75.942(13) 1_655 13_645 ?
Co2 Pr1 Pr1 94.84(2) 13 13_645 ?
Co2 Pr1 Pr1 54.213(15) 5_545 13_645 ?
Co2 Pr1 Pr1 92.65(2) 9 13_645 ?
Co2 Pr1 Pr1 104.05(2) 1_655 13_645 ?
Co2 Pr1 Pr1 49.762(18) 9_655 13_645 ?
Co2 Pr1 Pr1 159.227(18) . 13_645 ?
Pr1 Pr1 Pr1 106.001(11) 9_655 13_645 ?
Al3 Pr1 Pr1 57.053(10) 5_545 13_645 ?
Al3 Pr1 Pr1 95.943(16) 5_445 13_645 ?
Al3 Pr1 Pr1 55.587(17) 1_545 13_645 ?
Al3 Pr1 Pr1 146.189(11) . 13_645 ?
Pr1 Pr1 Pr1 105.62(2) 13_655 13_645 ?
Pr1 Pr1 Pr1 65.083(18) 13_545 13_645 ?
Pr1 Pr1 Pr1 148.00(2) 13 13_645 ?
C4 Pr1 C4 114.931(12) . 5 ?
C4 Pr1 C4 114.931(13) 1_655 5 ?
Co2 Pr1 C4 23.301(17) 13 5 ?
Co2 Pr1 C4 72.97(3) 5_545 5 ?
Co2 Pr1 C4 139.930(13) 9 5 ?
Co2 Pr1 C4 86.24(2) 1_655 5 ?
Co2 Pr1 C4 139.930(13) 9_655 5 ?
Co2 Pr1 C4 86.24(2) . 5 ?
Pr1 Pr1 C4 131.864(13) 9_655 5 ?
Al3 Pr1 C4 57.791(14) 5_545 5 ?
Al3 Pr1 C4 57.791(13) 5_445 5 ?
Al3 Pr1 C4 166.951(9) 1_545 5 ?
Al3 Pr1 C4 70.68(2) . 5 ?
Pr1 Pr1 C4 38.989(10) 13_655 5 ?
Pr1 Pr1 C4 114.16(2) 13_545 5 ?
Pr1 Pr1 C4 38.990(10) 13 5 ?
Pr1 Pr1 C4 114.16(2) 13_645 5 ?
C4 Pr1 C4 114.931(12) . 5_545 ?
C4 Pr1 C4 114.931(12) 1_655 5_545 ?
Co2 Pr1 C4 72.97(3) 13 5_545 ?
Co2 Pr1 C4 23.301(17) 5_545 5_545 ?
Co2 Pr1 C4 86.24(2) 9 5_545 ?
Co2 Pr1 C4 139.930(13) 1_655 5_545 ?
Co2 Pr1 C4 86.24(2) 9_655 5_545 ?
Co2 Pr1 C4 139.930(13) . 5_545 ?
Pr1 Pr1 C4 131.864(14) 9_655 5_545 ?
Al3 Pr1 C4 57.791(13) 5_545 5_545 ?
Al3 Pr1 C4 57.791(13) 5_445 5_545 ?
Al3 Pr1 C4 70.68(2) 1_545 5_545 ?
Al3 Pr1 C4 166.951(9) . 5_545 ?
Pr1 Pr1 C4 114.16(2) 13_655 5_545 ?
Pr1 Pr1 C4 38.990(10) 13_545 5_545 ?
Pr1 Pr1 C4 114.16(2) 13 5_545 ?
Pr1 Pr1 C4 38.990(10) 13_645 5_545 ?
C4 Pr1 C4 96.27(3) 5 5_545 ?
C4 Pr1 Pr1 39.171(13) . 1_455 ?
C4 Pr1 Pr1 140.829(13) 1_655 1_455 ?
Co2 Pr1 Pr1 90.0 13 1_455 ?
Co2 Pr1 Pr1 90.0 5_545 1_455 ?
Co2 Pr1 Pr1 49.949(12) 9 1_455 ?
Co2 Pr1 Pr1 130.051(12) 1_655 1_455 ?
Co2 Pr1 Pr1 130.051(12) 9_655 1_455 ?
Co2 Pr1 Pr1 49.949(12) . 1_455 ?
Pr1 Pr1 Pr1 90.0 9_655 1_455 ?
Al3 Pr1 Pr1 126.997(12) 5_545 1_455 ?
Al3 Pr1 Pr1 53.003(12) 5_445 1_455 ?
Al3 Pr1 Pr1 90.0 1_545 1_455 ?
Al3 Pr1 Pr1 90.0 . 1_455 ?
Pr1 Pr1 Pr1 122.541(9) 13_655 1_455 ?
Pr1 Pr1 Pr1 57.459(9) 13_545 1_455 ?
Pr1 Pr1 Pr1 57.459(9) 13 1_455 ?
Pr1 Pr1 Pr1 122.541(9) 13_645 1_455 ?
C4 Pr1 Pr1 90.0 5 1_455 ?
C4 Pr1 Pr1 90.0 5_545 1_455 ?
C4 Pr1 Pr1 140.829(13) . 1_655 ?
C4 Pr1 Pr1 39.171(13) 1_655 1_655 ?
Co2 Pr1 Pr1 90.0 13 1_655 ?
Co2 Pr1 Pr1 90.0 5_545 1_655 ?
Co2 Pr1 Pr1 130.051(12) 9 1_655 ?
Co2 Pr1 Pr1 49.949(12) 1_655 1_655 ?
Co2 Pr1 Pr1 49.949(12) 9_655 1_655 ?
Co2 Pr1 Pr1 130.051(12) . 1_655 ?
Pr1 Pr1 Pr1 90.0 9_655 1_655 ?
Al3 Pr1 Pr1 53.003(11) 5_545 1_655 ?
Al3 Pr1 Pr1 126.997(12) 5_445 1_655 ?
Al3 Pr1 Pr1 90.0 1_545 1_655 ?
Al3 Pr1 Pr1 90.0 . 1_655 ?
Pr1 Pr1 Pr1 57.459(9) 13_655 1_655 ?
Pr1 Pr1 Pr1 122.541(9) 13_545 1_655 ?
Pr1 Pr1 Pr1 122.541(9) 13 1_655 ?
Pr1 Pr1 Pr1 57.459(9) 13_645 1_655 ?
C4 Pr1 Pr1 90.0 5 1_655 ?
C4 Pr1 Pr1 90.0 5_545 1_655 ?
Pr1 Pr1 Pr1 180.0 1_455 1_655 ?
C4 Co2 Al3 121.56(2) . . ?
C4 Co2 Al3 121.56(2) . 1_455 ?
Al3 Co2 Al3 116.88(4) . 1_455 ?
C4 Co2 Co2 180.0 . 9_565 ?
Al3 Co2 Co2 58.44(2) . 9_565 ?
Al3 Co2 Co2 58.44(2) 1_455 9_565 ?
C4 Co2 Pr1 114.835(19) . 13 ?
Al3 Co2 Pr1 77.301(17) . 13 ?
Al3 Co2 Pr1 77.301(17) 1_455 13 ?
Co2 Co2 Pr1 65.165(19) 9_565 13 ?
C4 Co2 Pr1 114.835(19) . 5_454 ?
Al3 Co2 Pr1 77.301(17) . 5_454 ?
Al3 Co2 Pr1 77.301(17) 1_455 5_454 ?
Co2 Co2 Pr1 65.17(2) 9_565 5_454 ?
Pr1 Co2 Pr1 130.33(4) 13 5_454 ?
C4 Co2 Pr1 56.099(17) . 9 ?
Al3 Co2 Pr1 147.164(11) . 9 ?
Al3 Co2 Pr1 75.145(17) 1_455 9 ?
Co2 Co2 Pr1 123.901(17) 9_565 9 ?
Pr1 Co2 Pr1 135.238(11) 13 9 ?
Pr1 Co2 Pr1 76.024(18) 5_454 9 ?
C4 Co2 Pr1 56.099(17) . 1_455 ?
Al3 Co2 Pr1 147.164(11) . 1_455 ?
Al3 Co2 Pr1 75.145(18) 1_455 1_455 ?
Co2 Co2 Pr1 123.901(17) 9_565 1_455 ?
Pr1 Co2 Pr1 76.025(18) 13 1_455 ?
Pr1 Co2 Pr1 135.238(11) 5_454 1_455 ?
Pr1 Co2 Pr1 63.24(3) 9 1_455 ?
C4 Co2 Pr1 56.099(17) . 9_655 ?
Al3 Co2 Pr1 75.145(17) . 9_655 ?
Al3 Co2 Pr1 147.164(11) 1_455 9_655 ?
Co2 Co2 Pr1 123.901(17) 9_565 9_655 ?
Pr1 Co2 Pr1 135.238(11) 13 9_655 ?
Pr1 Co2 Pr1 76.024(18) 5_454 9_655 ?
Pr1 Co2 Pr1 80.10(2) 9 9_655 ?
Pr1 Co2 Pr1 112.20(3) 1_455 9_655 ?
C4 Co2 Pr1 56.099(17) . . ?
Al3 Co2 Pr1 75.145(17) . . ?
Al3 Co2 Pr1 147.164(11) 1_455 . ?
Co2 Co2 Pr1 123.901(17) 9_565 . ?
Pr1 Co2 Pr1 76.024(18) 13 . ?
Pr1 Co2 Pr1 135.238(12) 5_454 . ?
Pr1 Co2 Pr1 112.20(3) 9 . ?
Pr1 Co2 Pr1 80.10(2) 1_455 . ?
Pr1 Co2 Pr1 63.24(2) 9_655 . ?
C4 Co2 Co2 0.0 . 9 ?
Al3 Co2 Co2 121.56(2) . 9 ?
Al3 Co2 Co2 121.56(2) 1_455 9 ?
Co2 Co2 Co2 180.0 9_565 9 ?
Pr1 Co2 Co2 114.835(19) 13 9 ?
Pr1 Co2 Co2 114.835(19) 5_454 9 ?
Pr1 Co2 Co2 56.099(17) 9 9 ?
Pr1 Co2 Co2 56.099(17) 1_455 9 ?
Pr1 Co2 Co2 56.099(17) 9_655 9 ?
Pr1 Co2 Co2 56.099(17) . 9 ?
C4 Co2 Co2 90.0 . 1_655 ?
Al3 Co2 Co2 31.56(2) . 1_655 ?
Al3 Co2 Co2 148.44(2) 1_455 1_655 ?
Co2 Co2 Co2 90.0 9_565 1_655 ?
Pr1 Co2 Co2 90.0 13 1_655 ?
Pr1 Co2 Co2 90.0 5_454 1_655 ?
Pr1 Co2 Co2 130.051(12) 9 1_655 ?
Pr1 Co2 Co2 130.051(12) 1_455 1_655 ?
Pr1 Co2 Co2 49.949(12) 9_655 1_655 ?
Pr1 Co2 Co2 49.949(12) . 1_655 ?
Co2 Co2 Co2 90.0 9 1_655 ?
C4 Co2 Co2 90.0 . 1_455 ?
Al3 Co2 Co2 148.44(2) . 1_455 ?
Al3 Co2 Co2 31.56(2) 1_455 1_455 ?
Co2 Co2 Co2 90.0 9_565 1_455 ?
Pr1 Co2 Co2 90.0 13 1_455 ?
Pr1 Co2 Co2 90.0 5_454 1_455 ?
Pr1 Co2 Co2 49.949(12) 9 1_455 ?
Pr1 Co2 Co2 49.949(12) 1_455 1_455 ?
Pr1 Co2 Co2 130.051(13) 9_655 1_455 ?
Pr1 Co2 Co2 130.051(12) . 1_455 ?
Co2 Co2 Co2 90.0 9 1_455 ?
Co2 Co2 Co2 180.0 1_655 1_455 ?
C4 Co2 C4 180.0 . 1_565 ?
Al3 Co2 C4 58.44(2) . 1_565 ?
Al3 Co2 C4 58.44(2) 1_455 1_565 ?
Co2 Co2 C4 0.0 9_565 1_565 ?
Pr1 Co2 C4 65.165(19) 13 1_565 ?
Pr1 Co2 C4 65.165(19) 5_454 1_565 ?
Pr1 Co2 C4 123.901(17) 9 1_565 ?
Pr1 Co2 C4 123.901(17) 1_455 1_565 ?
Pr1 Co2 C4 123.901(17) 9_655 1_565 ?
Pr1 Co2 C4 123.901(17) . 1_565 ?
Co2 Co2 C4 180.0 9 1_565 ?
Co2 Co2 C4 90.0 1_655 1_565 ?
Co2 Co2 C4 90.0 1_455 1_565 ?
Co2 Al3 Co2 180.0 . 9_665 ?
Co2 Al3 Co2 63.12(4) . 9_565 ?
Co2 Al3 Co2 116.88(4) 9_665 9_565 ?
Co2 Al3 Co2 116.88(4) . 1_655 ?
Co2 Al3 Co2 63.12(4) 9_665 1_655 ?
Co2 Al3 Co2 180.0 9_565 1_655 ?
Co2 Al3 Pr1 120.848(13) . 13_655 ?
Co2 Al3 Pr1 59.152(13) 9_665 13_655 ?
Co2 Al3 Pr1 120.848(13) 9_565 13_655 ?
Co2 Al3 Pr1 59.152(13) 1_655 13_655 ?
Co2 Al3 Pr1 59.152(13) . 5_454 ?
Co2 Al3 Pr1 120.848(13) 9_665 5_454 ?
Co2 Al3 Pr1 59.152(13) 9_565 5_454 ?
Co2 Al3 Pr1 120.848(13) 1_655 5_454 ?
Pr1 Al3 Pr1 180.0 13_655 5_454 ?
Co2 Al3 Pr1 120.848(13) . 5_554 ?
Co2 Al3 Pr1 59.152(13) 9_665 5_554 ?
Co2 Al3 Pr1 120.848(13) 9_565 5_554 ?
Co2 Al3 Pr1 59.152(13) 1_655 5_554 ?
Pr1 Al3 Pr1 106.01(2) 13_655 5_554 ?
Pr1 Al3 Pr1 73.99(2) 5_454 5_554 ?
Co2 Al3 Pr1 59.152(13) . 13 ?
Co2 Al3 Pr1 120.848(13) 9_665 13 ?
Co2 Al3 Pr1 59.152(13) 9_565 13 ?
Co2 Al3 Pr1 120.848(13) 1_655 13 ?
Pr1 Al3 Pr1 73.99(2) 13_655 13 ?
Pr1 Al3 Pr1 106.01(2) 5_454 13 ?
Pr1 Al3 Pr1 180.0 5_554 13 ?
Co2 Al3 Pr1 117.295(19) . 1_565 ?
Co2 Al3 Pr1 62.704(19) 9_665 1_565 ?
Co2 Al3 Pr1 62.704(19) 9_565 1_565 ?
Co2 Al3 Pr1 117.296(19) 1_655 1_565 ?
Pr1 Al3 Pr1 67.359(11) 13_655 1_565 ?
Pr1 Al3 Pr1 112.641(11) 5_454 1_565 ?
Pr1 Al3 Pr1 112.641(11) 5_554 1_565 ?
Pr1 Al3 Pr1 67.359(11) 13 1_565 ?
Co2 Al3 Pr1 62.705(19) . 9_655 ?
Co2 Al3 Pr1 117.296(19) 9_665 9_655 ?
Co2 Al3 Pr1 117.296(19) 9_565 9_655 ?
Co2 Al3 Pr1 62.704(19) 1_655 9_655 ?
Pr1 Al3 Pr1 112.641(11) 13_655 9_655 ?
Pr1 Al3 Pr1 67.359(11) 5_454 9_655 ?
Pr1 Al3 Pr1 67.359(11) 5_554 9_655 ?
Pr1 Al3 Pr1 112.641(11) 13 9_655 ?
Pr1 Al3 Pr1 180.0 1_565 9_655 ?
Co2 Al3 Pr1 117.295(19) . 9_665 ?
Co2 Al3 Pr1 62.704(19) 9_665 9_665 ?
Co2 Al3 Pr1 62.704(19) 9_565 9_665 ?
Co2 Al3 Pr1 117.296(19) 1_655 9_665 ?
Pr1 Al3 Pr1 112.641(11) 13_655 9_665 ?
Pr1 Al3 Pr1 67.359(11) 5_454 9_665 ?
Pr1 Al3 Pr1 67.359(11) 5_554 9_665 ?
Pr1 Al3 Pr1 112.641(11) 13 9_665 ?
Pr1 Al3 Pr1 57.63(2) 1_565 9_665 ?
Pr1 Al3 Pr1 122.37(2) 9_655 9_665 ?
Co2 Al3 Pr1 62.705(19) . . ?
Co2 Al3 Pr1 117.295(19) 9_665 . ?
Co2 Al3 Pr1 117.295(19) 9_565 . ?
Co2 Al3 Pr1 62.705(19) 1_655 . ?
Pr1 Al3 Pr1 67.359(11) 13_655 . ?
Pr1 Al3 Pr1 112.641(11) 5_454 . ?
Pr1 Al3 Pr1 112.641(11) 5_554 . ?
Pr1 Al3 Pr1 67.359(11) 13 . ?
Pr1 Al3 Pr1 122.37(2) 1_565 . ?
Pr1 Al3 Pr1 57.63(2) 9_655 . ?
Pr1 Al3 Pr1 180.0 9_665 . ?
Co2 Al3 C4 155.587(19) . 1_665 ?
Co2 Al3 C4 24.41(2) 9_665 1_665 ?
Co2 Al3 C4 92.47(3) 9_565 1_665 ?
Co2 Al3 C4 87.53(3) 1_655 1_665 ?
Pr1 Al3 C4 70.321(8) 13_655 1_665 ?
Pr1 Al3 C4 109.679(8) 5_454 1_665 ?
Pr1 Al3 C4 70.321(8) 5_554 1_665 ?
Pr1 Al3 C4 109.679(8) 13 1_665 ?
Pr1 Al3 C4 43.435(12) 1_565 1_665 ?
Pr1 Al3 C4 136.565(12) 9_655 1_665 ?
Pr1 Al3 C4 43.435(12) 9_665 1_665 ?
Pr1 Al3 C4 136.564(12) . 1_665 ?
Co2 Al3 C4 24.413(19) . . ?
Co2 Al3 C4 155.59(2) 9_665 . ?
Co2 Al3 C4 87.53(3) 9_565 . ?
Co2 Al3 C4 92.47(3) 1_655 . ?
Pr1 Al3 C4 109.679(8) 13_655 . ?
Pr1 Al3 C4 70.321(8) 5_454 . ?
Pr1 Al3 C4 109.679(8) 5_554 . ?
Pr1 Al3 C4 70.321(8) 13 . ?
Pr1 Al3 C4 136.565(12) 1_565 . ?
Pr1 Al3 C4 43.435(12) 9_655 . ?
Pr1 Al3 C4 136.565(12) 9_665 . ?
Pr1 Al3 C4 43.436(12) . . ?
C4 Al3 C4 180.0 1_665 . ?
Co2 Al3 C4 87.53(3) . 1_565 ?
Co2 Al3 C4 92.47(3) 9_665 1_565 ?
Co2 Al3 C4 24.41(2) 9_565 1_565 ?
Co2 Al3 C4 155.587(19) 1_655 1_565 ?
Pr1 Al3 C4 109.679(8) 13_655 1_565 ?
Pr1 Al3 C4 70.321(8) 5_454 1_565 ?
Pr1 Al3 C4 109.679(8) 5_554 1_565 ?
Pr1 Al3 C4 70.321(8) 13 1_565 ?
Pr1 Al3 C4 43.435(12) 1_565 1_565 ?
Pr1 Al3 C4 136.565(12) 9_655 1_565 ?
Pr1 Al3 C4 43.435(12) 9_665 1_565 ?
Pr1 Al3 C4 136.564(12) . 1_565 ?
C4 Al3 C4 68.05(2) 1_665 1_565 ?
C4 Al3 C4 111.95(2) . 1_565 ?
Co2 Al3 C4 92.47(3) . 1_655 ?
Co2 Al3 C4 87.53(3) 9_665 1_655 ?
Co2 Al3 C4 155.59(2) 9_565 1_655 ?
Co2 Al3 C4 24.413(19) 1_655 1_655 ?
Pr1 Al3 C4 70.321(8) 13_655 1_655 ?
Pr1 Al3 C4 109.679(8) 5_454 1_655 ?
Pr1 Al3 C4 70.321(8) 5_554 1_655 ?
Pr1 Al3 C4 109.679(8) 13 1_655 ?
Pr1 Al3 C4 136.565(12) 1_565 1_655 ?
Pr1 Al3 C4 43.435(12) 9_655 1_655 ?
Pr1 Al3 C4 136.565(12) 9_665 1_655 ?
Pr1 Al3 C4 43.436(12) . 1_655 ?
C4 Al3 C4 111.95(2) 1_665 1_655 ?
C4 Al3 C4 68.05(2) . 1_655 ?
C4 Al3 C4 180.0 1_565 1_655 ?
Co2 Al3 Al3 31.56(2) . 1_455 ?
Co2 Al3 Al3 148.44(2) 9_665 1_455 ?
Co2 Al3 Al3 31.56(2) 9_565 1_455 ?
Co2 Al3 Al3 148.44(2) 1_655 1_455 ?
Pr1 Al3 Al3 126.997(12) 13_655 1_455 ?
Pr1 Al3 Al3 53.003(12) 5_454 1_455 ?
Pr1 Al3 Al3 126.997(12) 5_554 1_455 ?
Pr1 Al3 Al3 53.003(12) 13 1_455 ?
Pr1 Al3 Al3 90.0 1_565 1_455 ?
Pr1 Al3 Al3 90.0 9_655 1_455 ?
Pr1 Al3 Al3 90.0 9_665 1_455 ?
Pr1 Al3 Al3 90.0 . 1_455 ?
C4 Al3 Al3 124.027(10) 1_665 1_455 ?
C4 Al3 Al3 55.973(10) . 1_455 ?
C4 Al3 Al3 55.973(10) 1_565 1_455 ?
C4 Al3 Al3 124.027(10) 1_655 1_455 ?
Co2 Al3 Al3 148.44(2) . 1_655 ?
Co2 Al3 Al3 31.56(2) 9_665 1_655 ?
Co2 Al3 Al3 148.44(2) 9_565 1_655 ?
Co2 Al3 Al3 31.56(2) 1_655 1_655 ?
Pr1 Al3 Al3 53.003(12) 13_655 1_655 ?
Pr1 Al3 Al3 126.997(12) 5_454 1_655 ?
Pr1 Al3 Al3 53.003(12) 5_554 1_655 ?
Pr1 Al3 Al3 126.997(12) 13 1_655 ?
Pr1 Al3 Al3 90.0 1_565 1_655 ?
Pr1 Al3 Al3 90.0 9_655 1_655 ?
Pr1 Al3 Al3 90.0 9_665 1_655 ?
Pr1 Al3 Al3 90.0 . 1_655 ?
C4 Al3 Al3 55.973(10) 1_665 1_655 ?
C4 Al3 Al3 124.027(10) . 1_655 ?
C4 Al3 Al3 124.027(10) 1_565 1_655 ?
C4 Al3 Al3 55.973(10) 1_655 1_655 ?
Al3 Al3 Al3 180.0 1_455 1_655 ?
Co2 Al3 C4 90.0 . 5 ?
Co2 Al3 C4 90.0 9_665 5 ?
Co2 Al3 C4 90.0 9_565 5 ?
Co2 Al3 C4 90.0 1_655 5 ?
Pr1 Al3 C4 36.997(12) 13_655 5 ?
Pr1 Al3 C4 143.003(12) 5_454 5 ?
Pr1 Al3 C4 143.003(12) 5_554 5 ?
Pr1 Al3 C4 36.997(12) 13 5 ?
Pr1 Al3 C4 61.185(11) 1_565 5 ?
Pr1 Al3 C4 118.815(11) 9_655 5 ?
Pr1 Al3 C4 118.815(11) 9_665 5 ?
Pr1 Al3 C4 61.184(12) . 5 ?
C4 Al3 C4 90.0 1_665 5 ?
C4 Al3 C4 90.0 . 5 ?
C4 Al3 C4 90.0 1_565 5 ?
C4 Al3 C4 90.0 1_655 5 ?
Al3 Al3 C4 90.0 1_455 5 ?
Al3 Al3 C4 90.0 1_655 5 ?
Co2 Al3 C4 90.0 . 5_554 ?
Co2 Al3 C4 90.0 9_665 5_554 ?
Co2 Al3 C4 90.0 9_565 5_554 ?
Co2 Al3 C4 90.0 1_655 5_554 ?
Pr1 Al3 C4 143.003(12) 13_655 5_554 ?
Pr1 Al3 C4 36.997(12) 5_454 5_554 ?
Pr1 Al3 C4 36.997(12) 5_554 5_554 ?
Pr1 Al3 C4 143.003(12) 13 5_554 ?
Pr1 Al3 C4 118.815(11) 1_565 5_554 ?
Pr1 Al3 C4 61.185(11) 9_655 5_554 ?
Pr1 Al3 C4 61.185(12) 9_665 5_554 ?
Pr1 Al3 C4 118.816(12) . 5_554 ?
C4 Al3 C4 90.0 1_665 5_554 ?
C4 Al3 C4 90.0 . 5_554 ?
C4 Al3 C4 90.0 1_565 5_554 ?
C4 Al3 C4 90.0 1_655 5_554 ?
Al3 Al3 C4 90.0 1_455 5_554 ?
Al3 Al3 C4 90.0 1_655 5_554 ?
C4 Al3 C4 180.0 5 5_554 ?
Co2 C4 Co2 180.0 9 . ?
Co2 C4 Pr1 90.0 9 9 ?
Co2 C4 Pr1 90.0 . 9 ?
Co2 C4 Pr1 90.0 9 9_655 ?
Co2 C4 Pr1 90.0 . 9_655 ?
Pr1 C4 Pr1 101.66(3) 9 9_655 ?
Co2 C4 Pr1 90.0 9 1_455 ?
Co2 C4 Pr1 90.0 . 1_455 ?
Pr1 C4 Pr1 78.34(3) 9 1_455 ?
Pr1 C4 Pr1 180.0 9_655 1_455 ?
Co2 C4 Pr1 90.0 9 . ?
Co2 C4 Pr1 90.0 . . ?
Pr1 C4 Pr1 180.0 9 . ?
Pr1 C4 Pr1 78.34(3) 9_655 . ?
Pr1 C4 Pr1 101.66(3) 1_455 . ?
Co2 C4 Al3 34.027(10) 9 1_445 ?
Co2 C4 Al3 145.973(10) . 1_445 ?
Pr1 C4 Al3 64.289(10) 9 1_445 ?
Pr1 C4 Al3 115.711(9) 9_655 1_445 ?
Pr1 C4 Al3 64.289(9) 1_455 1_445 ?
Pr1 C4 Al3 115.711(9) . 1_445 ?
Co2 C4 Al3 145.973(10) 9 . ?
Co2 C4 Al3 34.027(10) . . ?
Pr1 C4 Al3 115.711(10) 9 . ?
Pr1 C4 Al3 64.289(9) 9_655 . ?
Pr1 C4 Al3 115.711(9) 1_455 . ?
Pr1 C4 Al3 64.289(9) . . ?
Al3 C4 Al3 180.0 1_445 . ?
Co2 C4 Al3 145.973(10) 9 1_455 ?
Co2 C4 Al3 34.027(10) . 1_455 ?
Pr1 C4 Al3 64.289(9) 9 1_455 ?
Pr1 C4 Al3 115.711(9) 9_655 1_455 ?
Pr1 C4 Al3 64.289(9) 1_455 1_455 ?
Pr1 C4 Al3 115.711(10) . 1_455 ?
Al3 C4 Al3 111.95(2) 1_445 1_455 ?
Al3 C4 Al3 68.05(2) . 1_455 ?
Co2 C4 Al3 34.027(10) 9 1_545 ?
Co2 C4 Al3 145.973(10) . 1_545 ?
Pr1 C4 Al3 115.711(9) 9 1_545 ?
Pr1 C4 Al3 64.289(9) 9_655 1_545 ?
Pr1 C4 Al3 115.711(9) 1_455 1_545 ?
Pr1 C4 Al3 64.289(10) . 1_545 ?
Al3 C4 Al3 68.05(2) 1_445 1_545 ?
Al3 C4 Al3 111.95(2) . 1_545 ?
Al3 C4 Al3 180.0 1_455 1_545 ?
Co2 C4 Pr1 138.136(13) 9 13 ?
Co2 C4 Pr1 41.864(14) . 13 ?
Pr1 C4 Pr1 114.931(13) 9 13 ?
Pr1 C4 Pr1 114.931(12) 9_655 13 ?
Pr1 C4 Pr1 65.069(12) 1_455 13 ?
Pr1 C4 Pr1 65.068(12) . 13 ?
Al3 C4 Pr1 128.112(13) 1_445 13 ?
Al3 C4 Pr1 51.888(13) . 13 ?
Al3 C4 Pr1 51.888(13) 1_455 13 ?
Al3 C4 Pr1 128.112(13) 1_545 13 ?
Co2 C4 Pr1 41.864(14) 9 5_444 ?
Co2 C4 Pr1 138.136(13) . 5_444 ?
Pr1 C4 Pr1 65.069(13) 9 5_444 ?
Pr1 C4 Pr1 65.069(12) 9_655 5_444 ?
Pr1 C4 Pr1 114.931(12) 1_455 5_444 ?
Pr1 C4 Pr1 114.932(12) . 5_444 ?
Al3 C4 Pr1 51.888(13) 1_445 5_444 ?
Al3 C4 Pr1 128.112(13) . 5_444 ?
Al3 C4 Pr1 128.112(13) 1_455 5_444 ?
Al3 C4 Pr1 51.888(13) 1_545 5_444 ?
Pr1 C4 Pr1 180.0 13 5_444 ?
Co2 C4 Pr1 41.864(14) 9 13_545 ?
Co2 C4 Pr1 138.136(14) . 13_545 ?
Pr1 C4 Pr1 114.931(12) 9 13_545 ?
Pr1 C4 Pr1 114.931(12) 9_655 13_545 ?
Pr1 C4 Pr1 65.069(12) 1_455 13_545 ?
Pr1 C4 Pr1 65.068(12) . 13_545 ?
Al3 C4 Pr1 51.888(13) 1_445 13_545 ?
Al3 C4 Pr1 128.112(13) . 13_545 ?
Al3 C4 Pr1 128.112(13) 1_455 13_545 ?
Al3 C4 Pr1 51.888(13) 1_545 13_545 ?
Pr1 C4 Pr1 96.27(3) 13 13_545 ?
Pr1 C4 Pr1 83.73(3) 5_444 13_545 ?
Co2 C4 Pr1 138.136(14) 9 5_454 ?
Co2 C4 Pr1 41.864(14) . 5_454 ?
Pr1 C4 Pr1 65.069(12) 9 5_454 ?
Pr1 C4 Pr1 65.069(12) 9_655 5_454 ?
Pr1 C4 Pr1 114.931(12) 1_455 5_454 ?
Pr1 C4 Pr1 114.932(13) . 5_454 ?
Al3 C4 Pr1 128.112(13) 1_445 5_454 ?
Al3 C4 Pr1 51.888(13) . 5_454 ?
Al3 C4 Pr1 51.888(13) 1_455 5_454 ?
Al3 C4 Pr1 128.112(13) 1_545 5_454 ?
Pr1 C4 Pr1 83.73(3) 13 5_454 ?
Pr1 C4 Pr1 96.27(3) 5_444 5_454 ?
Pr1 C4 Pr1 180.0 13_545 5_454 ?
Co2 C4 C4 90.0 9 1_655 ?
Co2 C4 C4 90.0 . 1_655 ?
Pr1 C4 C4 140.829(13) 9 1_655 ?
Pr1 C4 C4 39.171(13) 9_655 1_655 ?
Pr1 C4 C4 140.829(13) 1_455 1_655 ?
Pr1 C4 C4 39.171(12) . 1_655 ?
Al3 C4 C4 124.027(10) 1_445 1_655 ?
Al3 C4 C4 55.973(10) . 1_655 ?
Al3 C4 C4 124.027(10) 1_455 1_655 ?
Al3 C4 C4 55.973(10) 1_545 1_655 ?
Pr1 C4 C4 90.0 13 1_655 ?
Pr1 C4 C4 90.0 5_444 1_655 ?
Pr1 C4 C4 90.0 13_545 1_655 ?
Pr1 C4 C4 90.0 5_454 1_655 ?
Co2 C4 C4 90.0 9 1_455 ?
Co2 C4 C4 90.0 . 1_455 ?
Pr1 C4 C4 39.171(13) 9 1_455 ?
Pr1 C4 C4 140.829(13) 9_655 1_455 ?
Pr1 C4 C4 39.171(13) 1_455 1_455 ?
Pr1 C4 C4 140.829(12) . 1_455 ?
Al3 C4 C4 55.973(10) 1_445 1_455 ?
Al3 C4 C4 124.027(10) . 1_455 ?
Al3 C4 C4 55.973(10) 1_455 1_455 ?
Al3 C4 C4 124.027(10) 1_545 1_455 ?
Pr1 C4 C4 90.0 13 1_455 ?
Pr1 C4 C4 90.0 5_444 1_455 ?
Pr1 C4 C4 90.0 13_545 1_455 ?
Pr1 C4 C4 90.0 5_454 1_455 ?
C4 C4 C4 180.0 1_655 1_455 ?
Co2 C4 Co2 0.0 9 1_545 ?
Co2 C4 Co2 180.0 . 1_545 ?
Pr1 C4 Co2 90.0 9 1_545 ?
Pr1 C4 Co2 90.0 9_655 1_545 ?
Pr1 C4 Co2 90.0 1_455 1_545 ?
Pr1 C4 Co2 90.0 . 1_545 ?
Al3 C4 Co2 34.027(10) 1_445 1_545 ?
Al3 C4 Co2 145.973(10) . 1_545 ?
Al3 C4 Co2 145.973(10) 1_455 1_545 ?
Al3 C4 Co2 34.027(10) 1_545 1_545 ?
Pr1 C4 Co2 138.136(13) 13 1_545 ?
Pr1 C4 Co2 41.864(14) 5_444 1_545 ?
Pr1 C4 Co2 41.864(14) 13_545 1_545 ?
Pr1 C4 Co2 138.136(14) 5_454 1_545 ?
C4 C4 Co2 90.0 1_655 1_545 ?
C4 C4 Co2 90.0 1_455 1_545 ?
Co2 C4 Co2 180.0 9 9_565 ?
Co2 C4 Co2 0.0 . 9_565 ?
Pr1 C4 Co2 90.0 9 9_565 ?
Pr1 C4 Co2 90.0 9_655 9_565 ?
Pr1 C4 Co2 90.0 1_455 9_565 ?
Pr1 C4 Co2 90.0 . 9_565 ?
Al3 C4 Co2 145.973(10) 1_445 9_565 ?
Al3 C4 Co2 34.027(10) . 9_565 ?
Al3 C4 Co2 34.027(10) 1_455 9_565 ?
Al3 C4 Co2 145.973(10) 1_545 9_565 ?
Pr1 C4 Co2 41.864(14) 13 9_565 ?
Pr1 C4 Co2 138.136(13) 5_444 9_565 ?
Pr1 C4 Co2 138.136(14) 13_545 9_565 ?
Pr1 C4 Co2 41.864(14) 5_454 9_565 ?
C4 C4 Co2 90.0 1_655 9_565 ?
C4 C4 Co2 90.0 1_455 9_565 ?
Co2 C4 Co2 180.0 1_545 9_565 ?
Co2 C4 Al3 90.0 9 5_444 ?
Co2 C4 Al3 90.0 . 5_444 ?
Pr1 C4 Al3 50.829(13) 9 5_444 ?
Pr1 C4 Al3 50.829(13) 9_655 5_444 ?
Pr1 C4 Al3 129.171(13) 1_455 5_444 ?
Pr1 C4 Al3 129.171(13) . 5_444 ?
Al3 C4 Al3 90.0 1_445 5_444 ?
Al3 C4 Al3 90.0 . 5_444 ?
Al3 C4 Al3 90.0 1_455 5_444 ?
Al3 C4 Al3 90.0 1_545 5_444 ?
Pr1 C4 Al3 131.864(14) 13 5_444 ?
Pr1 C4 Al3 48.136(14) 5_444 5_444 ?
Pr1 C4 Al3 131.864(13) 13_545 5_444 ?
Pr1 C4 Al3 48.136(14) 5_454 5_444 ?
C4 C4 Al3 90.0 1_655 5_444 ?
C4 C4 Al3 90.0 1_455 5_444 ?
Co2 C4 Al3 90.0 1_545 5_444 ?
Co2 C4 Al3 90.0 9_565 5_444 ?
Co2 C4 Al3 90.0 9 5_445 ?
Co2 C4 Al3 90.0 . 5_445 ?
Pr1 C4 Al3 129.171(13) 9 5_445 ?
Pr1 C4 Al3 129.171(13) 9_655 5_445 ?
Pr1 C4 Al3 50.829(13) 1_455 5_445 ?
Pr1 C4 Al3 50.829(13) . 5_445 ?
Al3 C4 Al3 90.0 1_445 5_445 ?
Al3 C4 Al3 90.0 . 5_445 ?
Al3 C4 Al3 90.0 1_455 5_445 ?
Al3 C4 Al3 90.0 1_545 5_445 ?
Pr1 C4 Al3 48.136(14) 13 5_445 ?
Pr1 C4 Al3 131.864(14) 5_444 5_445 ?
Pr1 C4 Al3 48.136(14) 13_545 5_445 ?
Pr1 C4 Al3 131.864(13) 5_454 5_445 ?
C4 C4 Al3 90.0 1_655 5_445 ?
C4 C4 Al3 90.0 1_455 5_445 ?
Co2 C4 Al3 90.0 1_545 5_445 ?
Co2 C4 Al3 90.0 9_565 5_445 ?
Al3 C4 Al3 180.0 5_444 5_445 ?

_refine_diff_density_max         1.715
_refine_diff_density_min         -1.600
_refine_diff_density_rms         0.360

