# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1833009'
_audit_update_record             
;
2018-03-27 deposited with the CCDC.
2018-06-04 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT972_shelx               
;
PROBLEM: Check Calcd Resid. Dens.  1.16A   From Bi4            -3.69 eA-3
RESPONSE: An artifact of the extremely high absorption coefficient and and the semi-empirical correction
;
_vrf_PLAT973_shelx               
;
PROBLEM: Check Calcd Positive Resid. Density on       Bi5       2.44 eA-3
RESPONSE: An artifact of the extremely high absorption coefficient and and the semi-empirical correction
;
_vrf_PLAT971_shelx               
;
PROBLEM: Check Calcd Resid. Dens.  0.87A   From Bi3             3.12 eA-3
RESPONSE: An artifact of the extremely high absorption coefficient and and the semi-empirical correction
;
_vrf_PLAT972_shelx_2             
;
PROBLEM: Check Calcd Resid. Dens.  1.08A   From Bi5            -3.13 eA-3
RESPONSE: An artifact of the extremely high absorption coefficient and and the semi-empirical correction
;
# Added during the CSD deposition process: Tuesday 27 March 2018 08:09 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Bi7 Nd3'
_chemical_formula_weight         1895.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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                   4.2996(6)
_cell_length_b                   15.200(2)
_cell_length_c                   19.121(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1249.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    578
_cell_measurement_theta_min      5.14
_cell_measurement_theta_max      29.73

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    10.076
_exptl_crystal_F_000             3044
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    110.339
_shelx_estimated_absorpt_T_min   0.048
_shelx_estimated_absorpt_T_max   0.096
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.010
_exptl_absorpt_correction_T_max  0.051
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5960
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.711
_diffrn_reflns_theta_max         30.740
_diffrn_reflns_theta_full        25.242
_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             1159
_reflns_number_gt                882
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0248P)²] 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-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00025(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1159
_refine_ls_number_parameters     38
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.0893
_refine_ls_wR_factor_gt          0.0824
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_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 0.0000 0.13913(7) 0.36829(6) 0.0158(2) Uani 1 2 d S T P . .
Nd2 Nd 0.0000 0.0000 0.17266(8) 0.0160(3) Uani 1 4 d S T P . .
Bi1 Bi 0.0000 0.21176(5) 0.19682(4) 0.01695(19) Uani 1 2 d S T P . .
Bi2 Bi 0.0000 0.36019(5) 0.41198(4) 0.0190(2) Uani 1 2 d S T P . .
Bi3 Bi 0.5000 0.0000 0.30090(6) 0.0164(2) Uani 1 4 d S T P . .
Bi4 Bi 0.0000 0.33521(7) 0.0000 0.0179(2) Uani 1 4 d S T P . .
Bi5 Bi 0.5000 0.5000 0.0000 0.0191(3) Uani 1 8 d S T P . .
Bi6 Bi 0.0000 0.0000 0.0000 0.0213(3) 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 Bi3 3.2793(9) . ?
Nd1 Bi3 3.2793(9) 1_455 ?
Nd1 Bi5 3.2886(11) 5_445 ?
Nd1 Bi4 3.3341(9) 13 ?
Nd1 Bi4 3.3341(9) 13_455 ?
Nd1 Bi1 3.3628(10) 13 ?
Nd1 Bi1 3.3628(10) 13_455 ?
Nd1 Bi1 3.4595(14) . ?
Nd1 Bi2 3.4625(13) . ?
Nd2 Bi1 3.2517(9) . ?
Nd2 Bi1 3.2517(9) 2 ?
Nd2 Bi3 3.2610(15) 1_455 ?
Nd2 Bi3 3.2611(15) . ?
Nd2 Bi6 3.3014(16) . ?
Nd2 Bi2 3.4288(10) 14_445 ?
Nd2 Bi2 3.4288(10) 13 ?
Nd2 Bi2 3.4288(10) 13_455 ?
Nd2 Bi2 3.4288(10) 14_545 ?
Bi1 Bi1 3.1795(12) 13 ?
Bi1 Bi1 3.1795(12) 13_455 ?
Bi1 Bi2 3.1851(9) 13_455 ?
Bi1 Bi2 3.1851(9) 13 ?
Bi1 Nd1 3.3628(10) 13 ?
Bi1 Nd1 3.3628(10) 13_455 ?
Bi2 Bi1 3.1852(9) 13_455 ?
Bi2 Bi1 3.1852(9) 13 ?
Bi2 Bi2 3.3660(17) 10_556 ?
Bi2 Nd2 3.4288(10) 13 ?
Bi2 Nd2 3.4288(10) 13_455 ?
Bi2 Bi6 3.4597(7) 5 ?
Bi2 Bi6 3.4597(7) 5_455 ?
Bi3 Nd2 3.2610(15) 1_655 ?
Bi3 Nd1 3.2793(9) 1_655 ?
Bi3 Nd1 3.2793(9) 2 ?
Bi3 Nd1 3.2793(9) 2_655 ?
Bi4 Bi5 3.3009(9) . ?
Bi4 Bi5 3.3009(9) 1_455 ?
Bi4 Nd1 3.3341(9) 13 ?
Bi4 Nd1 3.3341(9) 6_454 ?
Bi4 Nd1 3.3341(9) 13_455 ?
Bi4 Nd1 3.3341(9) 6_554 ?
Bi5 Nd1 3.2886(11) 14 ?
Bi5 Nd1 3.2886(11) 6_554 ?
Bi5 Nd1 3.2886(11) 5_554 ?
Bi5 Nd1 3.2886(11) 13 ?
Bi5 Bi4 3.3008(9) 9_665 ?
Bi5 Bi4 3.3008(9) 9_565 ?
Bi5 Bi4 3.3008(9) 1_655 ?
Bi6 Nd2 3.3014(16) 9 ?
Bi6 Bi2 3.4598(7) 13 ?
Bi6 Bi2 3.4598(7) 5_444 ?
Bi6 Bi2 3.4598(7) 14_445 ?
Bi6 Bi2 3.4598(7) 6_554 ?
Bi6 Bi2 3.4598(7) 14_545 ?
Bi6 Bi2 3.4598(7) 6_454 ?
Bi6 Bi2 3.4598(7) 5_544 ?
Bi6 Bi2 3.4598(7) 13_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
Bi3 Nd1 Bi3 81.93(3) . 1_455 ?
Bi3 Nd1 Bi5 83.46(3) . 5_445 ?
Bi3 Nd1 Bi5 83.47(3) 1_455 5_445 ?
Bi3 Nd1 Bi4 87.11(2) . 13 ?
Bi3 Nd1 Bi4 142.65(4) 1_455 13 ?
Bi5 Nd1 Bi4 59.79(2) 5_445 13 ?
Bi3 Nd1 Bi4 142.65(4) . 13_455 ?
Bi3 Nd1 Bi4 87.11(2) 1_455 13_455 ?
Bi5 Nd1 Bi4 59.79(2) 5_445 13_455 ?
Bi4 Nd1 Bi4 80.30(3) 13 13_455 ?
Bi3 Nd1 Bi1 82.54(2) . 13 ?
Bi3 Nd1 Bi1 135.10(4) 1_455 13 ?
Bi5 Nd1 Bi1 135.80(2) 5_445 13 ?
Bi4 Nd1 Bi1 77.79(2) 13 13 ?
Bi4 Nd1 Bi1 127.80(4) 13_455 13 ?
Bi3 Nd1 Bi1 135.10(4) . 13_455 ?
Bi3 Nd1 Bi1 82.54(2) 1_455 13_455 ?
Bi5 Nd1 Bi1 135.80(2) 5_445 13_455 ?
Bi4 Nd1 Bi1 127.80(4) 13 13_455 ?
Bi4 Nd1 Bi1 77.79(2) 13_455 13_455 ?
Bi1 Nd1 Bi1 79.48(3) 13 13_455 ?
Bi3 Nd1 Bi1 80.41(3) . . ?
Bi3 Nd1 Bi1 80.41(3) 1_455 . ?
Bi5 Nd1 Bi1 158.59(4) 5_445 . ?
Bi4 Nd1 Bi1 132.73(2) 13 . ?
Bi4 Nd1 Bi1 132.73(2) 13_455 . ?
Bi1 Nd1 Bi1 55.53(2) 13 . ?
Bi1 Nd1 Bi1 55.53(2) 13_455 . ?
Bi3 Nd1 Bi2 136.106(17) . . ?
Bi3 Nd1 Bi2 136.106(17) 1_455 . ?
Bi5 Nd1 Bi2 116.06(4) 5_445 . ?
Bi4 Nd1 Bi2 72.79(3) 13 . ?
Bi4 Nd1 Bi2 72.79(3) 13_455 . ?
Bi1 Nd1 Bi2 55.61(2) 13 . ?
Bi1 Nd1 Bi2 55.61(2) 13_455 . ?
Bi1 Nd1 Bi2 85.35(3) . . ?
Bi1 Nd2 Bi1 163.67(6) . 2 ?
Bi1 Nd2 Bi3 83.87(2) . 1_455 ?
Bi1 Nd2 Bi3 83.87(2) 2 1_455 ?
Bi1 Nd2 Bi3 83.87(2) . . ?
Bi1 Nd2 Bi3 83.87(2) 2 . ?
Bi3 Nd2 Bi3 82.48(5) 1_455 . ?
Bi1 Nd2 Bi6 98.17(3) . . ?
Bi1 Nd2 Bi6 98.17(3) 2 . ?
Bi3 Nd2 Bi6 138.76(2) 1_455 . ?
Bi3 Nd2 Bi6 138.76(2) . . ?
Bi1 Nd2 Bi2 132.89(2) . 14_445 ?
Bi1 Nd2 Bi2 56.876(17) 2 14_445 ?
Bi3 Nd2 Bi2 86.650(18) 1_455 14_445 ?
Bi3 Nd2 Bi2 140.20(2) . 14_445 ?
Bi6 Nd2 Bi2 61.84(3) . 14_445 ?
Bi1 Nd2 Bi2 56.876(17) . 13 ?
Bi1 Nd2 Bi2 132.89(2) 2 13 ?
Bi3 Nd2 Bi2 140.20(2) 1_455 13 ?
Bi3 Nd2 Bi2 86.651(18) . 13 ?
Bi6 Nd2 Bi2 61.84(3) . 13 ?
Bi2 Nd2 Bi2 123.67(5) 14_445 13 ?
Bi1 Nd2 Bi2 56.876(17) . 13_455 ?
Bi1 Nd2 Bi2 132.89(2) 2 13_455 ?
Bi3 Nd2 Bi2 86.650(18) 1_455 13_455 ?
Bi3 Nd2 Bi2 140.20(2) . 13_455 ?
Bi6 Nd2 Bi2 61.84(3) . 13_455 ?
Bi2 Nd2 Bi2 76.60(3) 14_445 13_455 ?
Bi2 Nd2 Bi2 77.66(3) 13 13_455 ?
Bi1 Nd2 Bi2 132.89(2) . 14_545 ?
Bi1 Nd2 Bi2 56.876(17) 2 14_545 ?
Bi3 Nd2 Bi2 140.20(2) 1_455 14_545 ?
Bi3 Nd2 Bi2 86.651(18) . 14_545 ?
Bi6 Nd2 Bi2 61.84(3) . 14_545 ?
Bi2 Nd2 Bi2 77.66(3) 14_445 14_545 ?
Bi2 Nd2 Bi2 76.60(3) 13 14_545 ?
Bi2 Nd2 Bi2 123.67(5) 13_455 14_545 ?
Bi1 Bi1 Bi1 85.09(4) 13 13_455 ?
Bi1 Bi1 Bi2 178.51(4) 13 13_455 ?
Bi1 Bi1 Bi2 94.988(17) 13_455 13_455 ?
Bi1 Bi1 Bi2 94.988(17) 13 13 ?
Bi1 Bi1 Bi2 178.51(4) 13_455 13 ?
Bi2 Bi1 Bi2 84.90(3) 13_455 13 ?
Bi1 Bi1 Nd2 116.92(3) 13 . ?
Bi1 Bi1 Nd2 116.92(3) 13_455 . ?
Bi2 Bi1 Nd2 64.36(3) 13_455 . ?
Bi2 Bi1 Nd2 64.36(3) 13 . ?
Bi1 Bi1 Nd1 63.78(3) 13 13 ?
Bi1 Bi1 Nd1 115.00(4) 13_455 13 ?
Bi2 Bi1 Nd1 114.91(3) 13_455 13 ?
Bi2 Bi1 Nd1 63.78(2) 13 13 ?
Nd2 Bi1 Nd1 127.92(3) . 13 ?
Bi1 Bi1 Nd1 115.00(4) 13 13_455 ?
Bi1 Bi1 Nd1 63.78(3) 13_455 13_455 ?
Bi2 Bi1 Nd1 63.78(2) 13_455 13_455 ?
Bi2 Bi1 Nd1 114.91(3) 13 13_455 ?
Nd2 Bi1 Nd1 127.92(3) . 13_455 ?
Nd1 Bi1 Nd1 79.48(3) 13 13_455 ?
Bi1 Bi1 Nd1 60.69(3) 13 . ?
Bi1 Bi1 Nd1 60.69(3) 13_455 . ?
Bi2 Bi1 Nd1 120.62(3) 13_455 . ?
Bi2 Bi1 Nd1 120.62(3) 13 . ?
Nd2 Bi1 Nd1 79.56(4) . . ?
Nd1 Bi1 Nd1 124.47(2) 13 . ?
Nd1 Bi1 Nd1 124.47(2) 13_455 . ?
Bi1 Bi2 Bi1 84.90(3) 13_455 13 ?
Bi1 Bi2 Bi2 130.776(17) 13_455 10_556 ?
Bi1 Bi2 Bi2 130.776(18) 13 10_556 ?
Bi1 Bi2 Nd2 109.13(4) 13_455 13 ?
Bi1 Bi2 Nd2 58.76(2) 13 13 ?
Bi2 Bi2 Nd2 118.17(3) 10_556 13 ?
Bi1 Bi2 Nd2 58.76(2) 13_455 13_455 ?
Bi1 Bi2 Nd2 109.13(4) 13 13_455 ?
Bi2 Bi2 Nd2 118.17(3) 10_556 13_455 ?
Nd2 Bi2 Nd2 77.66(3) 13 13_455 ?
Bi1 Bi2 Bi6 161.44(3) 13_455 5 ?
Bi1 Bi2 Bi6 96.270(14) 13 5 ?
Bi2 Bi2 Bi6 60.894(14) 10_556 5 ?
Nd2 Bi2 Bi6 57.27(3) 13 5 ?
Nd2 Bi2 Bi6 103.80(2) 13_455 5 ?
Bi1 Bi2 Bi6 96.270(14) 13_455 5_455 ?
Bi1 Bi2 Bi6 161.44(3) 13 5_455 ?
Bi2 Bi2 Bi6 60.894(13) 10_556 5_455 ?
Nd2 Bi2 Bi6 103.80(2) 13 5_455 ?
Nd2 Bi2 Bi6 57.27(3) 13_455 5_455 ?
Bi6 Bi2 Bi6 76.833(19) 5 5_455 ?
Bi1 Bi2 Nd1 60.61(2) 13_455 . ?
Bi1 Bi2 Nd1 60.61(2) 13 . ?
Bi2 Bi2 Nd1 103.96(2) 10_556 . ?
Nd2 Bi2 Nd1 119.18(3) 13 . ?
Nd2 Bi2 Nd1 119.18(3) 13_455 . ?
Bi6 Bi2 Nd1 135.516(17) 5 . ?
Bi6 Bi2 Nd1 135.516(17) 5_455 . ?
Nd2 Bi3 Nd2 82.48(5) 1_655 . ?
Nd2 Bi3 Nd1 136.69(3) 1_655 . ?
Nd2 Bi3 Nd1 82.14(2) . . ?
Nd2 Bi3 Nd1 82.14(2) 1_655 1_655 ?
Nd2 Bi3 Nd1 136.69(3) . 1_655 ?
Nd1 Bi3 Nd1 81.93(3) . 1_655 ?
Nd2 Bi3 Nd1 136.69(3) 1_655 2 ?
Nd2 Bi3 Nd1 82.14(2) . 2 ?
Nd1 Bi3 Nd1 80.31(3) . 2 ?
Nd1 Bi3 Nd1 133.73(5) 1_655 2 ?
Nd2 Bi3 Nd1 82.14(2) 1_655 2_655 ?
Nd2 Bi3 Nd1 136.69(3) . 2_655 ?
Nd1 Bi3 Nd1 133.73(5) . 2_655 ?
Nd1 Bi3 Nd1 80.31(3) 1_655 2_655 ?
Nd1 Bi3 Nd1 81.93(3) 2 2_655 ?
Bi5 Bi4 Bi5 81.28(3) . 1_455 ?
Bi5 Bi4 Nd1 59.422(19) . 13 ?
Bi5 Bi4 Nd1 109.34(3) 1_455 13 ?
Bi5 Bi4 Nd1 109.34(3) . 6_454 ?
Bi5 Bi4 Nd1 59.422(19) 1_455 6_454 ?
Nd1 Bi4 Nd1 166.56(5) 13 6_454 ?
Bi5 Bi4 Nd1 109.34(3) . 13_455 ?
Bi5 Bi4 Nd1 59.422(19) 1_455 13_455 ?
Nd1 Bi4 Nd1 80.30(3) 13 13_455 ?
Nd1 Bi4 Nd1 98.11(3) 6_454 13_455 ?
Bi5 Bi4 Nd1 59.422(19) . 6_554 ?
Bi5 Bi4 Nd1 109.34(3) 1_455 6_554 ?
Nd1 Bi4 Nd1 98.11(3) 13 6_554 ?
Nd1 Bi4 Nd1 80.30(3) 6_454 6_554 ?
Nd1 Bi4 Nd1 166.56(5) 13_455 6_554 ?
Nd1 Bi5 Nd1 180.00(3) 14 6_554 ?
Nd1 Bi5 Nd1 99.96(4) 14 5_554 ?
Nd1 Bi5 Nd1 80.04(4) 6_554 5_554 ?
Nd1 Bi5 Nd1 80.04(4) 14 13 ?
Nd1 Bi5 Nd1 99.96(4) 6_554 13 ?
Nd1 Bi5 Nd1 180.00(4) 5_554 13 ?
Nd1 Bi5 Bi4 60.793(15) 14 9_665 ?
Nd1 Bi5 Bi4 119.207(15) 6_554 9_665 ?
Nd1 Bi5 Bi4 60.793(15) 5_554 9_665 ?
Nd1 Bi5 Bi4 119.207(15) 13 9_665 ?
Nd1 Bi5 Bi4 60.793(15) 14 9_565 ?
Nd1 Bi5 Bi4 119.207(15) 6_554 9_565 ?
Nd1 Bi5 Bi4 60.793(15) 5_554 9_565 ?
Nd1 Bi5 Bi4 119.207(15) 13 9_565 ?
Bi4 Bi5 Bi4 81.28(3) 9_665 9_565 ?
Nd1 Bi5 Bi4 119.207(15) 14 1_655 ?
Nd1 Bi5 Bi4 60.793(15) 6_554 1_655 ?
Nd1 Bi5 Bi4 119.207(15) 5_554 1_655 ?
Nd1 Bi5 Bi4 60.793(15) 13 1_655 ?
Bi4 Bi5 Bi4 98.72(3) 9_665 1_655 ?
Bi4 Bi5 Bi4 180.0 9_565 1_655 ?
Nd1 Bi5 Bi4 119.208(15) 14 . ?
Nd1 Bi5 Bi4 60.792(15) 6_554 . ?
Nd1 Bi5 Bi4 119.208(15) 5_554 . ?
Nd1 Bi5 Bi4 60.792(15) 13 . ?
Bi4 Bi5 Bi4 180.0 9_665 . ?
Bi4 Bi5 Bi4 98.72(3) 9_565 . ?
Bi4 Bi5 Bi4 81.28(3) 1_655 . ?
Nd2 Bi6 Nd2 180.0 . 9 ?
Nd2 Bi6 Bi2 60.893(13) . 13 ?
Nd2 Bi6 Bi2 119.107(13) 9 13 ?
Nd2 Bi6 Bi2 119.107(13) . 5_444 ?
Nd2 Bi6 Bi2 60.893(14) 9 5_444 ?
Bi2 Bi6 Bi2 180.00(3) 13 5_444 ?
Nd2 Bi6 Bi2 60.893(13) . 14_445 ?
Nd2 Bi6 Bi2 119.107(13) 9 14_445 ?
Bi2 Bi6 Bi2 121.79(3) 13 14_445 ?
Bi2 Bi6 Bi2 58.21(3) 5_444 14_445 ?
Nd2 Bi6 Bi2 119.107(13) . 6_554 ?
Nd2 Bi6 Bi2 60.893(13) 9 6_554 ?
Bi2 Bi6 Bi2 58.21(3) 13 6_554 ?
Bi2 Bi6 Bi2 121.79(3) 5_444 6_554 ?
Bi2 Bi6 Bi2 180.00(3) 14_445 6_554 ?
Nd2 Bi6 Bi2 60.893(13) . 14_545 ?
Nd2 Bi6 Bi2 119.107(13) 9 14_545 ?
Bi2 Bi6 Bi2 75.79(2) 13 14_545 ?
Bi2 Bi6 Bi2 104.21(2) 5_444 14_545 ?
Bi2 Bi6 Bi2 76.832(19) 14_445 14_545 ?
Bi2 Bi6 Bi2 103.168(19) 6_554 14_545 ?
Nd2 Bi6 Bi2 119.107(13) . 6_454 ?
Nd2 Bi6 Bi2 60.893(13) 9 6_454 ?
Bi2 Bi6 Bi2 104.21(2) 13 6_454 ?
Bi2 Bi6 Bi2 75.79(2) 5_444 6_454 ?
Bi2 Bi6 Bi2 103.168(19) 14_445 6_454 ?
Bi2 Bi6 Bi2 76.832(19) 6_554 6_454 ?
Bi2 Bi6 Bi2 180.00(3) 14_545 6_454 ?
Nd2 Bi6 Bi2 119.107(13) . 5_544 ?
Nd2 Bi6 Bi2 60.893(13) 9 5_544 ?
Bi2 Bi6 Bi2 103.168(19) 13 5_544 ?
Bi2 Bi6 Bi2 76.832(19) 5_444 5_544 ?
Bi2 Bi6 Bi2 104.21(2) 14_445 5_544 ?
Bi2 Bi6 Bi2 75.79(2) 6_554 5_544 ?
Bi2 Bi6 Bi2 58.21(3) 14_545 5_544 ?
Bi2 Bi6 Bi2 121.79(3) 6_454 5_544 ?
Nd2 Bi6 Bi2 60.893(13) . 13_455 ?
Nd2 Bi6 Bi2 119.107(13) 9 13_455 ?
Bi2 Bi6 Bi2 76.832(19) 13 13_455 ?
Bi2 Bi6 Bi2 103.168(19) 5_444 13_455 ?
Bi2 Bi6 Bi2 75.79(2) 14_445 13_455 ?
Bi2 Bi6 Bi2 104.21(2) 6_554 13_455 ?
Bi2 Bi6 Bi2 121.79(3) 14_545 13_455 ?
Bi2 Bi6 Bi2 58.21(3) 6_454 13_455 ?
Bi2 Bi6 Bi2 180.00(2) 5_544 13_455 ?

_refine_diff_density_max         3.213
_refine_diff_density_min         -3.895
_refine_diff_density_rms         0.787

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1833010'
_audit_update_record             
;
2018-03-27 deposited with the CCDC.
2018-06-04 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT972_shelx               
;
PROBLEM: Check Calcd Resid. Dens.  2.35A   From Bi6            -3.75 eA-3
RESPONSE: An artifact of the extremely high absorption coefficient and and the semi-empirical correction
;
_vrf_PLAT973_shelx               
;
PROBLEM: Check Calcd Positive Resid. Density on       Bi3       2.74 eA-3
RESPONSE: An artifact of the extremely high absorption coefficient and and the semi-empirical correction
;
_vrf_PLAT971_shelx               
;
PROBLEM: Check Calcd Resid. Dens.  1.49A   From Bi5             3.05 eA-3
RESPONSE: An artifact of the extremely high absorption coefficient and and the semi-empirical correction
;
_vrf_PLAT972_shelx_2             
;
PROBLEM: Check Calcd Resid. Dens.  1.74A   From Bi2            -3.46 eA-3
RESPONSE: An artifact of the extremely high absorption coefficient and and the semi-empirical correction
;
# Added during the CSD deposition process: Tuesday 27 March 2018 08:09 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Bi7 Sm3'
_chemical_formula_weight         1913.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   4.2762(8)
_cell_length_b                   15.050(3)
_cell_length_c                   19.034(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1225.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    367
_cell_measurement_theta_min      3.45
_cell_measurement_theta_max      28.03

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    10.378
_exptl_crystal_F_000             3068
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    114.224
_shelx_estimated_absorpt_T_min   0.039
_shelx_estimated_absorpt_T_max   0.092
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.011
_exptl_absorpt_correction_T_max  0.048
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2557
_diffrn_reflns_av_unetI/netI     0.0727
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.725
_diffrn_reflns_theta_max         28.420
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             931
_reflns_number_gt                701
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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] 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-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.000090(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         931
_refine_ls_number_parameters     38
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.0924
_refine_ls_wR_factor_gt          0.0857
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_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
Sm1 Sm 0.0000 0.13886(8) 0.36812(8) 0.0156(3) Uani 1 2 d S T P . .
Sm2 Sm 0.0000 0.0000 0.17310(10) 0.0145(4) Uani 1 4 d S T P . .
Bi1 Bi 0.0000 0.21180(6) 0.19686(5) 0.0154(3) Uani 1 2 d S T P . .
Bi2 Bi 0.0000 0.36056(6) 0.41167(6) 0.0179(3) Uani 1 2 d S T P . .
Bi3 Bi 0.5000 0.0000 0.30095(7) 0.0152(3) Uani 1 4 d S T P . .
Bi4 Bi 0.0000 0.33396(9) 0.0000 0.0170(3) Uani 1 4 d S T P . .
Bi5 Bi 0.5000 0.5000 0.0000 0.0168(4) Uani 1 8 d S T P . .
Bi6 Bi 0.0000 0.0000 0.0000 0.0195(4) 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
Sm1 Bi3 3.2518(12) . ?
Sm1 Bi3 3.2518(12) 1_455 ?
Sm1 Bi5 3.2662(14) 5_445 ?
Sm1 Bi4 3.3226(12) 13 ?
Sm1 Bi4 3.3226(12) 13_455 ?
Sm1 Bi1 3.3396(13) 13 ?
Sm1 Bi1 3.3396(13) 13_455 ?
Sm1 Bi2 3.4379(17) . ?
Sm1 Bi1 3.4398(18) . ?
Sm2 Bi1 3.2195(12) 2 ?
Sm2 Bi1 3.2195(12) . ?
Sm2 Bi3 3.2392(18) 1_455 ?
Sm2 Bi3 3.2392(18) . ?
Sm2 Bi6 3.295(2) . ?
Sm2 Bi2 3.4028(13) 14_445 ?
Sm2 Bi2 3.4028(13) 13 ?
Sm2 Bi2 3.4028(13) 13_455 ?
Sm2 Bi2 3.4028(13) 14_545 ?
Bi1 Bi1 3.1601(15) 13 ?
Bi1 Bi1 3.1601(15) 13_455 ?
Bi1 Bi2 3.1661(11) 13_455 ?
Bi1 Bi2 3.1661(11) 13 ?
Bi1 Sm1 3.3395(13) 13 ?
Bi1 Sm1 3.3395(13) 13_455 ?
Bi2 Bi1 3.1661(11) 13_455 ?
Bi2 Bi1 3.1661(11) 13 ?
Bi2 Bi2 3.363(2) 10_556 ?
Bi2 Sm2 3.4028(13) 13 ?
Bi2 Sm2 3.4028(13) 13_455 ?
Bi2 Bi6 3.4354(9) 5 ?
Bi2 Bi6 3.4354(9) 5_455 ?
Bi3 Sm2 3.2392(18) 1_655 ?
Bi3 Sm1 3.2518(12) 1_655 ?
Bi3 Sm1 3.2518(12) 2 ?
Bi3 Sm1 3.2518(12) 2_655 ?
Bi4 Bi5 3.2888(12) . ?
Bi4 Bi5 3.2888(12) 1_455 ?
Bi4 Sm1 3.3226(12) 13 ?
Bi4 Sm1 3.3226(12) 6_454 ?
Bi4 Sm1 3.3226(12) 13_455 ?
Bi4 Sm1 3.3226(12) 6_554 ?
Bi5 Sm1 3.2662(14) 14 ?
Bi5 Sm1 3.2662(14) 6_554 ?
Bi5 Sm1 3.2662(14) 5_554 ?
Bi5 Sm1 3.2662(14) 13 ?
Bi5 Bi4 3.2888(12) 9_665 ?
Bi5 Bi4 3.2888(12) 1_655 ?
Bi5 Bi4 3.2888(12) 9_565 ?
Bi6 Sm2 3.295(2) 9 ?
Bi6 Bi2 3.4355(9) 13 ?
Bi6 Bi2 3.4355(9) 5_444 ?
Bi6 Bi2 3.4355(9) 14_445 ?
Bi6 Bi2 3.4355(9) 6_554 ?
Bi6 Bi2 3.4355(9) 14_545 ?
Bi6 Bi2 3.4355(9) 6_454 ?
Bi6 Bi2 3.4355(9) 5_544 ?
Bi6 Bi2 3.4355(9) 13_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
Bi3 Sm1 Bi3 82.22(4) . 1_455 ?
Bi3 Sm1 Bi5 83.74(4) . 5_445 ?
Bi3 Sm1 Bi5 83.74(4) 1_455 5_445 ?
Bi3 Sm1 Bi4 87.31(3) . 13 ?
Bi3 Sm1 Bi4 143.07(5) 1_455 13 ?
Bi5 Sm1 Bi4 59.88(3) 5_445 13 ?
Bi3 Sm1 Bi4 143.07(5) . 13_455 ?
Bi3 Sm1 Bi4 87.31(3) 1_455 13_455 ?
Bi5 Sm1 Bi4 59.88(3) 5_445 13_455 ?
Bi4 Sm1 Bi4 80.11(4) 13 13_455 ?
Bi3 Sm1 Bi1 82.29(3) . 13 ?
Bi3 Sm1 Bi1 135.06(5) 1_455 13 ?
Bi5 Sm1 Bi1 135.66(3) 5_445 13 ?
Bi4 Sm1 Bi1 77.58(3) 13 13 ?
Bi4 Sm1 Bi1 127.51(5) 13_455 13 ?
Bi3 Sm1 Bi1 135.06(5) . 13_455 ?
Bi3 Sm1 Bi1 82.29(3) 1_455 13_455 ?
Bi5 Sm1 Bi1 135.66(3) 5_445 13_455 ?
Bi4 Sm1 Bi1 127.51(5) 13 13_455 ?
Bi4 Sm1 Bi1 77.58(3) 13_455 13_455 ?
Bi1 Sm1 Bi1 79.62(4) 13 13_455 ?
Bi3 Sm1 Bi2 135.93(2) . . ?
Bi3 Sm1 Bi2 135.93(2) 1_455 . ?
Bi5 Sm1 Bi2 115.83(5) 5_445 . ?
Bi4 Sm1 Bi2 72.44(4) 13 . ?
Bi4 Sm1 Bi2 72.44(4) 13_455 . ?
Bi1 Sm1 Bi2 55.68(3) 13 . ?
Bi1 Sm1 Bi2 55.68(3) 13_455 . ?
Bi3 Sm1 Bi1 80.35(4) . . ?
Bi3 Sm1 Bi1 80.35(4) 1_455 . ?
Bi5 Sm1 Bi1 158.83(5) 5_445 . ?
Bi4 Sm1 Bi1 132.58(3) 13 . ?
Bi4 Sm1 Bi1 132.58(3) 13_455 . ?
Bi1 Sm1 Bi1 55.54(3) 13 . ?
Bi1 Sm1 Bi1 55.54(3) 13_455 . ?
Bi2 Sm1 Bi1 85.34(4) . . ?
Bi1 Sm2 Bi1 163.86(8) 2 . ?
Bi1 Sm2 Bi3 83.95(3) 2 1_455 ?
Bi1 Sm2 Bi3 83.94(3) . 1_455 ?
Bi1 Sm2 Bi3 83.95(3) 2 . ?
Bi1 Sm2 Bi3 83.94(3) . . ?
Bi3 Sm2 Bi3 82.61(6) 1_455 . ?
Bi1 Sm2 Bi6 98.07(4) 2 . ?
Bi1 Sm2 Bi6 98.07(4) . . ?
Bi3 Sm2 Bi6 138.69(3) 1_455 . ?
Bi3 Sm2 Bi6 138.70(3) . . ?
Bi1 Sm2 Bi2 57.04(2) 2 14_445 ?
Bi1 Sm2 Bi2 132.63(3) . 14_445 ?
Bi3 Sm2 Bi2 86.64(2) 1_455 14_445 ?
Bi3 Sm2 Bi2 140.44(3) . 14_445 ?
Bi6 Sm2 Bi2 61.69(3) . 14_445 ?
Bi1 Sm2 Bi2 132.63(3) 2 13 ?
Bi1 Sm2 Bi2 57.04(2) . 13 ?
Bi3 Sm2 Bi2 140.44(3) 1_455 13 ?
Bi3 Sm2 Bi2 86.64(2) . 13 ?
Bi6 Sm2 Bi2 61.69(3) . 13 ?
Bi2 Sm2 Bi2 123.39(7) 14_445 13 ?
Bi1 Sm2 Bi2 132.63(3) 2 13_455 ?
Bi1 Sm2 Bi2 57.04(2) . 13_455 ?
Bi3 Sm2 Bi2 86.64(2) 1_455 13_455 ?
Bi3 Sm2 Bi2 140.44(3) . 13_455 ?
Bi6 Sm2 Bi2 61.69(3) . 13_455 ?
Bi2 Sm2 Bi2 76.16(4) 14_445 13_455 ?
Bi2 Sm2 Bi2 77.85(4) 13 13_455 ?
Bi1 Sm2 Bi2 57.04(2) 2 14_545 ?
Bi1 Sm2 Bi2 132.63(3) . 14_545 ?
Bi3 Sm2 Bi2 140.44(3) 1_455 14_545 ?
Bi3 Sm2 Bi2 86.64(2) . 14_545 ?
Bi6 Sm2 Bi2 61.69(3) . 14_545 ?
Bi2 Sm2 Bi2 77.85(4) 14_445 14_545 ?
Bi2 Sm2 Bi2 76.16(4) 13 14_545 ?
Bi2 Sm2 Bi2 123.39(7) 13_455 14_545 ?
Bi1 Bi1 Bi1 85.15(5) 13 13_455 ?
Bi1 Bi1 Bi2 178.66(6) 13 13_455 ?
Bi1 Bi1 Bi2 94.93(2) 13_455 13_455 ?
Bi1 Bi1 Bi2 94.93(2) 13 13 ?
Bi1 Bi1 Bi2 178.66(6) 13_455 13 ?
Bi2 Bi1 Bi2 84.96(4) 13_455 13 ?
Bi1 Bi1 Sm2 116.75(4) 13 . ?
Bi1 Bi1 Sm2 116.75(4) 13_455 . ?
Bi2 Bi1 Sm2 64.40(3) 13_455 . ?
Bi2 Bi1 Sm2 64.40(3) 13 . ?
Bi1 Bi1 Sm1 63.84(3) 13 13 ?
Bi1 Bi1 Sm1 115.18(5) 13_455 13 ?
Bi2 Bi1 Sm1 114.97(4) 13_455 13 ?
Bi2 Bi1 Sm1 63.74(3) 13 13 ?
Sm2 Bi1 Sm1 127.90(4) . 13 ?
Bi1 Bi1 Sm1 115.18(5) 13 13_455 ?
Bi1 Bi1 Sm1 63.84(3) 13_455 13_455 ?
Bi2 Bi1 Sm1 63.74(3) 13_455 13_455 ?
Bi2 Bi1 Sm1 114.97(4) 13 13_455 ?
Sm2 Bi1 Sm1 127.90(4) . 13_455 ?
Sm1 Bi1 Sm1 79.62(4) 13 13_455 ?
Bi1 Bi1 Sm1 60.62(4) 13 . ?
Bi1 Bi1 Sm1 60.62(4) 13_455 . ?
Bi2 Bi1 Sm1 120.57(3) 13_455 . ?
Bi2 Bi1 Sm1 120.57(3) 13 . ?
Sm2 Bi1 Sm1 79.46(5) . . ?
Sm1 Bi1 Sm1 124.46(3) 13 . ?
Sm1 Bi1 Sm1 124.46(3) 13_455 . ?
Bi1 Bi2 Bi1 84.96(4) 13_455 13 ?
Bi1 Bi2 Bi2 130.72(2) 13_455 10_556 ?
Bi1 Bi2 Bi2 130.72(2) 13 10_556 ?
Bi1 Bi2 Sm2 109.09(5) 13_455 13 ?
Bi1 Bi2 Sm2 58.56(3) 13 13 ?
Bi2 Bi2 Sm2 118.31(3) 10_556 13 ?
Bi1 Bi2 Sm2 58.56(3) 13_455 13_455 ?
Bi1 Bi2 Sm2 109.09(5) 13 13_455 ?
Bi2 Bi2 Sm2 118.31(3) 10_556 13_455 ?
Sm2 Bi2 Sm2 77.86(4) 13 13_455 ?
Bi1 Bi2 Bi6 161.75(4) 13_455 5 ?
Bi1 Bi2 Bi6 96.264(19) 13 5 ?
Bi2 Bi2 Bi6 60.699(18) 10_556 5 ?
Sm2 Bi2 Bi6 57.61(3) 13 5 ?
Sm2 Bi2 Bi6 104.26(3) 13_455 5 ?
Bi1 Bi2 Bi6 96.264(19) 13_455 5_455 ?
Bi1 Bi2 Bi6 161.75(4) 13 5_455 ?
Bi2 Bi2 Bi6 60.699(18) 10_556 5_455 ?
Sm2 Bi2 Bi6 104.26(3) 13 5_455 ?
Sm2 Bi2 Bi6 57.61(3) 13_455 5_455 ?
Bi6 Bi2 Bi6 76.98(2) 5 5_455 ?
Bi1 Bi2 Sm1 60.59(3) 13_455 . ?
Bi1 Bi2 Sm1 60.59(3) 13 . ?
Bi2 Bi2 Sm1 103.95(3) 10_556 . ?
Sm2 Bi2 Sm1 118.96(3) 13 . ?
Sm2 Bi2 Sm1 118.96(3) 13_455 . ?
Bi6 Bi2 Sm1 135.30(2) 5 . ?
Bi6 Bi2 Sm1 135.30(2) 5_455 . ?
Sm2 Bi3 Sm2 82.61(6) . 1_655 ?
Sm2 Bi3 Sm1 82.03(3) . . ?
Sm2 Bi3 Sm1 136.84(3) 1_655 . ?
Sm2 Bi3 Sm1 136.84(3) . 1_655 ?
Sm2 Bi3 Sm1 82.03(3) 1_655 1_655 ?
Sm1 Bi3 Sm1 82.22(4) . 1_655 ?
Sm2 Bi3 Sm1 82.03(3) . 2 ?
Sm2 Bi3 Sm1 136.84(3) 1_655 2 ?
Sm1 Bi3 Sm1 79.98(4) . 2 ?
Sm1 Bi3 Sm1 133.69(7) 1_655 2 ?
Sm2 Bi3 Sm1 136.84(3) . 2_655 ?
Sm2 Bi3 Sm1 82.03(3) 1_655 2_655 ?
Sm1 Bi3 Sm1 133.69(7) . 2_655 ?
Sm1 Bi3 Sm1 79.98(4) 1_655 2_655 ?
Sm1 Bi3 Sm1 82.22(4) 2 2_655 ?
Bi5 Bi4 Bi5 81.10(4) . 1_455 ?
Bi5 Bi4 Sm1 59.21(2) . 13 ?
Bi5 Bi4 Sm1 108.95(4) 1_455 13 ?
Bi5 Bi4 Sm1 108.95(4) . 6_454 ?
Bi5 Bi4 Sm1 59.21(2) 1_455 6_454 ?
Sm1 Bi4 Sm1 165.86(6) 13 6_454 ?
Bi5 Bi4 Sm1 108.95(4) . 13_455 ?
Bi5 Bi4 Sm1 59.21(2) 1_455 13_455 ?
Sm1 Bi4 Sm1 80.11(4) 13 13_455 ?
Sm1 Bi4 Sm1 98.13(4) 6_454 13_455 ?
Bi5 Bi4 Sm1 59.21(2) . 6_554 ?
Bi5 Bi4 Sm1 108.95(4) 1_455 6_554 ?
Sm1 Bi4 Sm1 98.13(4) 13 6_554 ?
Sm1 Bi4 Sm1 80.11(4) 6_454 6_554 ?
Sm1 Bi4 Sm1 165.86(6) 13_455 6_554 ?
Sm1 Bi5 Sm1 180.00(3) 14 6_554 ?
Sm1 Bi5 Sm1 100.44(5) 14 5_554 ?
Sm1 Bi5 Sm1 79.56(5) 6_554 5_554 ?
Sm1 Bi5 Sm1 79.56(5) 14 13 ?
Sm1 Bi5 Sm1 100.44(5) 6_554 13 ?
Sm1 Bi5 Sm1 180.00(5) 5_554 13 ?
Sm1 Bi5 Bi4 119.09(2) 14 . ?
Sm1 Bi5 Bi4 60.91(2) 6_554 . ?
Sm1 Bi5 Bi4 119.09(2) 5_554 . ?
Sm1 Bi5 Bi4 60.91(2) 13 . ?
Sm1 Bi5 Bi4 60.91(2) 14 9_665 ?
Sm1 Bi5 Bi4 119.09(2) 6_554 9_665 ?
Sm1 Bi5 Bi4 60.91(2) 5_554 9_665 ?
Sm1 Bi5 Bi4 119.09(2) 13 9_665 ?
Bi4 Bi5 Bi4 180.0 . 9_665 ?
Sm1 Bi5 Bi4 119.09(2) 14 1_655 ?
Sm1 Bi5 Bi4 60.91(2) 6_554 1_655 ?
Sm1 Bi5 Bi4 119.09(2) 5_554 1_655 ?
Sm1 Bi5 Bi4 60.91(2) 13 1_655 ?
Bi4 Bi5 Bi4 81.10(4) . 1_655 ?
Bi4 Bi5 Bi4 98.90(4) 9_665 1_655 ?
Sm1 Bi5 Bi4 60.91(2) 14 9_565 ?
Sm1 Bi5 Bi4 119.09(2) 6_554 9_565 ?
Sm1 Bi5 Bi4 60.91(2) 5_554 9_565 ?
Sm1 Bi5 Bi4 119.09(2) 13 9_565 ?
Bi4 Bi5 Bi4 98.90(4) . 9_565 ?
Bi4 Bi5 Bi4 81.10(4) 9_665 9_565 ?
Bi4 Bi5 Bi4 180.0 1_655 9_565 ?
Sm2 Bi6 Sm2 180.0 9 . ?
Sm2 Bi6 Bi2 119.302(18) 9 13 ?
Sm2 Bi6 Bi2 60.698(18) . 13 ?
Sm2 Bi6 Bi2 60.698(18) 9 5_444 ?
Sm2 Bi6 Bi2 119.302(18) . 5_444 ?
Bi2 Bi6 Bi2 180.00(4) 13 5_444 ?
Sm2 Bi6 Bi2 119.301(18) 9 14_445 ?
Sm2 Bi6 Bi2 60.699(18) . 14_445 ?
Bi2 Bi6 Bi2 121.40(4) 13 14_445 ?
Bi2 Bi6 Bi2 58.60(4) 5_444 14_445 ?
Sm2 Bi6 Bi2 60.699(18) 9 6_554 ?
Sm2 Bi6 Bi2 119.301(18) . 6_554 ?
Bi2 Bi6 Bi2 58.60(4) 13 6_554 ?
Bi2 Bi6 Bi2 121.40(4) 5_444 6_554 ?
Bi2 Bi6 Bi2 180.00(4) 14_445 6_554 ?
Sm2 Bi6 Bi2 119.302(18) 9 14_545 ?
Sm2 Bi6 Bi2 60.698(18) . 14_545 ?
Bi2 Bi6 Bi2 75.30(3) 13 14_545 ?
Bi2 Bi6 Bi2 104.70(3) 5_444 14_545 ?
Bi2 Bi6 Bi2 76.98(3) 14_445 14_545 ?
Bi2 Bi6 Bi2 103.02(3) 6_554 14_545 ?
Sm2 Bi6 Bi2 60.698(18) 9 6_454 ?
Sm2 Bi6 Bi2 119.302(18) . 6_454 ?
Bi2 Bi6 Bi2 104.70(3) 13 6_454 ?
Bi2 Bi6 Bi2 75.30(3) 5_444 6_454 ?
Bi2 Bi6 Bi2 103.02(3) 14_445 6_454 ?
Bi2 Bi6 Bi2 76.98(3) 6_554 6_454 ?
Bi2 Bi6 Bi2 180.00(4) 14_545 6_454 ?
Sm2 Bi6 Bi2 60.698(18) 9 5_544 ?
Sm2 Bi6 Bi2 119.302(18) . 5_544 ?
Bi2 Bi6 Bi2 103.02(3) 13 5_544 ?
Bi2 Bi6 Bi2 76.98(3) 5_444 5_544 ?
Bi2 Bi6 Bi2 104.70(3) 14_445 5_544 ?
Bi2 Bi6 Bi2 75.30(3) 6_554 5_544 ?
Bi2 Bi6 Bi2 58.60(4) 14_545 5_544 ?
Bi2 Bi6 Bi2 121.40(4) 6_454 5_544 ?
Sm2 Bi6 Bi2 119.302(18) 9 13_455 ?
Sm2 Bi6 Bi2 60.698(18) . 13_455 ?
Bi2 Bi6 Bi2 76.98(3) 13 13_455 ?
Bi2 Bi6 Bi2 103.02(3) 5_444 13_455 ?
Bi2 Bi6 Bi2 75.30(3) 14_445 13_455 ?
Bi2 Bi6 Bi2 104.70(3) 6_554 13_455 ?
Bi2 Bi6 Bi2 121.40(4) 14_545 13_455 ?
Bi2 Bi6 Bi2 58.60(4) 6_454 13_455 ?
Bi2 Bi6 Bi2 180.00(4) 5_544 13_455 ?

_refine_diff_density_max         3.039
_refine_diff_density_min         -4.512
_refine_diff_density_rms         0.864

