# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2015

####################################################################### 
# 
# 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_CdNdBO
_database_code_depnum_ccdc_archive 'CCDC 1429008'
_audit_update_record             
;
2015-11-27 deposited with the CCDC.
2015-12-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B3 Cd4 Nd O10'
_chemical_formula_weight         786.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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      monoclinic
_space_group_IT_number           8
_space_group_name_H-M_alt        Cm
_space_group_name_Hall           C-2y

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'

_cell_length_a                   8.0536(14)
_cell_length_b                   15.872(2)
_cell_length_c                   3.5364(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.268(7)
_cell_angle_gamma                90
_cell_volume                     444.82(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    301
_cell_measurement_reflns_used    720
_cell_measurement_theta_min      2.6
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Prism
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    5.871
_exptl_crystal_F_000             347
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    15.182
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.697
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      301
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  
;
Rigaku Mercury375R (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 13.6612
_diffrn_reflns_number            2349
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_theta_min         2.566
_diffrn_reflns_theta_max         27.682
_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             1071
_reflns_number_gt                1045
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.982
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       'CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    Atoms
_computing_publication_material  PublCIF

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0369P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0315(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.15(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1071
_refine_ls_number_parameters     90
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0311
_refine_ls_wR_factor_ref         0.0745
_refine_ls_wR_factor_gt          0.0730
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.001
_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 0.00629(17) 0.0000 0.0063(3) 0.0195(4) Uani 1 2 d S T P . .
Cd1 Cd 0.85541(13) 0.61244(7) 0.6642(2) 0.0112(4) Uani 1 1 d . . . . .
Cd2 Cd 0.73615(16) 0.82197(7) 0.3562(3) 0.0137(4) Uani 1 1 d . . . . .
O1 O 0.5378(16) 0.9240(8) 0.234(3) 0.014(2) Uani 1 1 d . . . . .
O2 O 0.682(2) 0.5000 0.583(5) 0.018(4) Uani 1 2 d S T P . .
O3 O 1.028(2) 0.7281(9) 0.704(4) 0.027(3) Uani 1 1 d . U . . .
O4 O 0.9051(16) 0.8539(9) -0.089(4) 0.020(3) Uani 1 1 d . U . . .
O5 O 0.704(2) 0.6771(9) 1.110(4) 0.028(3) Uani 1 1 d . U . . .
O6 O -0.208(2) 0.0000 0.405(5) 0.021(4) Uani 1 2 d S TU P . .
B1 B 0.549(2) 0.6984(12) 0.912(5) 0.010(3) Uani 1 1 d . U . . .
B2 B 0.622(3) 1.0000 0.298(8) 0.011(5) Uani 1 2 d S TU 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 O2 2.238(17) 3_444 ?
Nd1 O2 2.267(19) 3_445 ?
Nd1 O6 2.414(18) . ?
Nd1 O4 2.462(14) 1_445 ?
Nd1 O4 2.462(14) 2_465 ?
Nd1 O6 2.49(2) 1_554 ?
Nd1 Nd1 3.5364(6) 1_556 ?
Nd1 Nd1 3.5364(6) 1_554 ?
Nd1 Cd1 3.7103(15) 3_444 ?
Nd1 Cd1 3.7103(15) 4_454 ?
Nd1 Cd1 3.7646(16) 3_445 ?
Nd1 Cd1 3.7646(16) 4_455 ?
Cd1 O2 2.251(12) . ?
Cd1 O3 2.290(15) . ?
Cd1 O1 2.346(12) 4_566 ?
Cd1 O5 2.350(15) 1_554 ?
Cd1 O1 2.366(11) 4_565 ?
Cd1 O5 2.388(15) . ?
Cd1 Nd1 3.7103(15) 3_556 ?
Cd1 Nd1 3.7645(16) 3 ?
Cd2 O4 2.237(13) 1_556 ?
Cd2 O1 2.261(13) . ?
Cd2 O4 2.313(12) . ?
Cd2 O3 2.386(14) 4_465 ?
Cd2 O5 2.457(14) 1_554 ?
Cd2 B1 2.784(19) 1_554 ?
O1 B2 1.384(18) . ?
O1 Cd1 2.346(12) 4_464 ?
O1 Cd1 2.366(11) 4_465 ?
O2 Nd1 2.238(17) 3_556 ?
O2 Cd1 2.251(12) 2_565 ?
O2 Nd1 2.267(19) 3 ?
O3 B1 1.37(2) 4_565 ?
O3 Cd2 2.386(14) 4_565 ?
O4 B1 1.42(2) 4_564 ?
O4 Cd2 2.237(13) 1_554 ?
O4 Nd1 2.462(14) 1_665 ?
O5 B1 1.37(2) . ?
O5 Cd1 2.350(15) 1_556 ?
O5 Cd2 2.457(14) 1_556 ?
O6 B2 1.35(3) 1_445 ?
O6 Nd1 2.49(2) 1_556 ?
B1 O3 1.37(2) 4_465 ?
B1 O4 1.42(2) 4_466 ?
B1 Cd2 2.784(19) 1_556 ?
B2 O6 1.35(3) 1_665 ?
B2 O1 1.384(18) 2_575 ?

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
O2 Nd1 O2 103.4(8) 3_444 3_445 ?
O2 Nd1 O6 174.0(7) 3_444 . ?
O2 Nd1 O6 82.6(6) 3_445 . ?
O2 Nd1 O4 98.2(3) 3_444 1_445 ?
O2 Nd1 O4 105.2(3) 3_445 1_445 ?
O6 Nd1 O4 80.0(3) . 1_445 ?
O2 Nd1 O4 98.2(3) 3_444 2_465 ?
O2 Nd1 O4 105.2(3) 3_445 2_465 ?
O6 Nd1 O4 80.0(3) . 2_465 ?
O4 Nd1 O4 140.9(6) 1_445 2_465 ?
O2 Nd1 O6 81.6(7) 3_444 1_554 ?
O2 Nd1 O6 175.0(6) 3_445 1_554 ?
O6 Nd1 O6 92.4(7) . 1_554 ?
O4 Nd1 O6 73.8(3) 1_445 1_554 ?
O4 Nd1 O6 73.8(3) 2_465 1_554 ?
O2 Nd1 Nd1 141.4(5) 3_444 1_556 ?
O2 Nd1 Nd1 38.0(4) 3_445 1_556 ?
O6 Nd1 Nd1 44.6(5) . 1_556 ?
O4 Nd1 Nd1 94.5(3) 1_445 1_556 ?
O4 Nd1 Nd1 94.5(3) 2_465 1_556 ?
O6 Nd1 Nd1 137.0(4) 1_554 1_556 ?
O2 Nd1 Nd1 38.6(5) 3_444 1_554 ?
O2 Nd1 Nd1 142.0(4) 3_445 1_554 ?
O6 Nd1 Nd1 135.4(5) . 1_554 ?
O4 Nd1 Nd1 85.5(3) 1_445 1_554 ?
O4 Nd1 Nd1 85.5(3) 2_465 1_554 ?
O6 Nd1 Nd1 43.0(4) 1_554 1_554 ?
Nd1 Nd1 Nd1 180.0 1_556 1_554 ?
O2 Nd1 Cd1 34.4(3) 3_444 3_444 ?
O2 Nd1 Cd1 84.5(4) 3_445 3_444 ?
O6 Nd1 Cd1 148.42(19) . 3_444 ?
O4 Nd1 Cd1 131.3(3) 1_445 3_444 ?
O4 Nd1 Cd1 75.7(3) 2_465 3_444 ?
O6 Nd1 Cd1 99.9(4) 1_554 3_444 ?
Nd1 Nd1 Cd1 117.46(3) 1_556 3_444 ?
Nd1 Nd1 Cd1 62.54(3) 1_554 3_444 ?
O2 Nd1 Cd1 34.4(3) 3_444 4_454 ?
O2 Nd1 Cd1 84.5(4) 3_445 4_454 ?
O6 Nd1 Cd1 148.42(19) . 4_454 ?
O4 Nd1 Cd1 75.7(3) 1_445 4_454 ?
O4 Nd1 Cd1 131.3(3) 2_465 4_454 ?
O6 Nd1 Cd1 99.9(4) 1_554 4_454 ?
Nd1 Nd1 Cd1 117.46(3) 1_556 4_454 ?
Nd1 Nd1 Cd1 62.54(3) 1_554 4_454 ?
Cd1 Nd1 Cd1 57.50(4) 3_444 4_454 ?
O2 Nd1 Cd1 85.5(4) 3_444 3_445 ?
O2 Nd1 Cd1 33.4(2) 3_445 3_445 ?
O6 Nd1 Cd1 99.8(4) . 3_445 ?
O4 Nd1 Cd1 136.4(3) 1_445 3_445 ?
O4 Nd1 Cd1 80.2(3) 2_465 3_445 ?
O6 Nd1 Cd1 148.85(17) 1_554 3_445 ?
Nd1 Nd1 Cd1 60.99(3) 1_556 3_445 ?
Nd1 Nd1 Cd1 119.01(3) 1_554 3_445 ?
Cd1 Nd1 Cd1 56.47(2) 3_444 3_445 ?
Cd1 Nd1 Cd1 84.47(4) 4_454 3_445 ?
O2 Nd1 Cd1 85.5(4) 3_444 4_455 ?
O2 Nd1 Cd1 33.4(2) 3_445 4_455 ?
O6 Nd1 Cd1 99.8(4) . 4_455 ?
O4 Nd1 Cd1 80.2(3) 1_445 4_455 ?
O4 Nd1 Cd1 136.4(3) 2_465 4_455 ?
O6 Nd1 Cd1 148.85(17) 1_554 4_455 ?
Nd1 Nd1 Cd1 60.99(3) 1_556 4_455 ?
Nd1 Nd1 Cd1 119.01(3) 1_554 4_455 ?
Cd1 Nd1 Cd1 84.47(4) 3_444 4_455 ?
Cd1 Nd1 Cd1 56.47(2) 4_454 4_455 ?
Cd1 Nd1 Cd1 56.60(4) 3_445 4_455 ?
O2 Cd1 O3 176.2(6) . . ?
O2 Cd1 O1 101.1(5) . 4_566 ?
O3 Cd1 O1 82.2(5) . 4_566 ?
O2 Cd1 O5 91.3(6) . 1_554 ?
O3 Cd1 O5 85.4(6) . 1_554 ?
O1 Cd1 O5 167.5(5) 4_566 1_554 ?
O2 Cd1 O1 99.5(5) . 4_565 ?
O3 Cd1 O1 78.2(5) . 4_565 ?
O1 Cd1 O1 97.3(5) 4_566 4_565 ?
O5 Cd1 O1 81.9(4) 1_554 4_565 ?
O2 Cd1 O5 92.8(5) . . ?
O3 Cd1 O5 89.4(5) . . ?
O1 Cd1 O5 81.5(4) 4_566 . ?
O5 Cd1 O5 96.6(5) 1_554 . ?
O1 Cd1 O5 167.6(5) 4_565 . ?
O2 Cd1 Nd1 34.1(4) . 3_556 ?
O3 Cd1 Nd1 148.4(3) . 3_556 ?
O1 Cd1 Nd1 89.8(3) 4_566 3_556 ?
O5 Cd1 Nd1 99.9(4) 1_554 3_556 ?
O1 Cd1 Nd1 133.3(3) 4_565 3_556 ?
O5 Cd1 Nd1 59.1(4) . 3_556 ?
O2 Cd1 Nd1 33.7(5) . 3 ?
O3 Cd1 Nd1 142.7(4) . 3 ?
O1 Cd1 Nd1 134.3(3) 4_566 3 ?
O5 Cd1 Nd1 58.2(4) 1_554 3 ?
O1 Cd1 Nd1 88.2(3) 4_565 3 ?
O5 Cd1 Nd1 101.5(4) . 3 ?
Nd1 Cd1 Nd1 56.47(2) 3_556 3 ?
O4 Cd2 O1 107.7(5) 1_556 . ?
O4 Cd2 O4 102.0(5) 1_556 . ?
O1 Cd2 O4 101.2(4) . . ?
O4 Cd2 O3 89.8(5) 1_556 4_465 ?
O1 Cd2 O3 78.4(5) . 4_465 ?
O4 Cd2 O3 167.6(5) . 4_465 ?
O4 Cd2 O5 122.1(5) 1_556 1_554 ?
O1 Cd2 O5 125.3(5) . 1_554 ?
O4 Cd2 O5 90.0(5) . 1_554 ?
O3 Cd2 O5 80.4(5) 4_465 1_554 ?
O4 Cd2 B1 147.0(5) 1_556 1_554 ?
O1 Cd2 B1 95.9(5) . 1_554 ?
O4 Cd2 B1 95.5(5) . 1_554 ?
O3 Cd2 B1 72.3(5) 4_465 1_554 ?
O5 Cd2 B1 29.4(5) 1_554 1_554 ?
B2 O1 Cd2 106.4(12) . . ?
B2 O1 Cd1 124.7(13) . 4_464 ?
Cd2 O1 Cd1 107.5(5) . 4_464 ?
B2 O1 Cd1 116.9(12) . 4_465 ?
Cd2 O1 Cd1 101.6(4) . 4_465 ?
Cd1 O1 Cd1 97.3(4) 4_464 4_465 ?
Nd1 O2 Cd1 111.5(5) 3_556 . ?
Nd1 O2 Cd1 111.5(5) 3_556 2_565 ?
Cd1 O2 Cd1 104.9(8) . 2_565 ?
Nd1 O2 Nd1 103.4(8) 3_556 3 ?
Cd1 O2 Nd1 112.9(5) . 3 ?
Cd1 O2 Nd1 112.9(5) 2_565 3 ?
B1 O3 Cd1 136.8(11) 4_565 . ?
B1 O3 Cd2 121.9(11) 4_565 4_565 ?
Cd1 O3 Cd2 100.1(5) . 4_565 ?
B1 O4 Cd2 103.7(10) 4_564 1_554 ?
B1 O4 Cd2 116.6(10) 4_564 . ?
Cd2 O4 Cd2 102.0(5) 1_554 . ?
B1 O4 Nd1 107.5(10) 4_564 1_665 ?
Cd2 O4 Nd1 117.9(6) 1_554 1_665 ?
Cd2 O4 Nd1 109.5(5) . 1_665 ?
B1 O5 Cd1 145.9(12) . 1_556 ?
B1 O5 Cd1 107.2(11) . . ?
Cd1 O5 Cd1 96.6(5) 1_556 . ?
B1 O5 Cd2 88.7(11) . 1_556 ?
Cd1 O5 Cd2 96.2(5) 1_556 1_556 ?
Cd1 O5 Cd2 127.1(6) . 1_556 ?
B2 O6 Nd1 128.8(15) 1_445 . ?
B2 O6 Nd1 138.8(15) 1_445 1_556 ?
Nd1 O6 Nd1 92.4(7) . 1_556 ?
O5 B1 O3 120.0(16) . 4_465 ?
O5 B1 O4 121.8(16) . 4_466 ?
O3 B1 O4 118.2(15) 4_465 4_466 ?
O5 B1 Cd2 61.9(9) . 1_556 ?
O3 B1 Cd2 72.9(10) 4_465 1_556 ?
O4 B1 Cd2 140.4(11) 4_466 1_556 ?
O6 B2 O1 119.3(11) 1_665 . ?
O6 B2 O1 119.3(11) 1_665 2_575 ?
O1 B2 O1 121(2) . 2_575 ?

_refine_diff_density_max         1.261
_refine_diff_density_min         -1.646
_refine_diff_density_rms         0.305

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_CaNdBO
_database_code_depnum_ccdc_archive 'CCDC 1429009'
_audit_update_record             
;
2015-11-27 deposited with the CCDC.
2015-12-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B5 Ca3 Nd3 O15'
_chemical_formula_weight         847.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 '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      hexagonal
_space_group_IT_number           186
_space_group_name_H-M_alt        'P 63 m c'
_space_group_name_Hall           'P 6c -2c'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'

_cell_length_a                   10.4864(2)
_cell_length_b                   10.4864(2)
_cell_length_c                   6.2665(1)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     596.772(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3478
_cell_measurement_theta_min      2.243
_cell_measurement_theta_max      27.474

_exptl_crystal_description       Prism
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    4.714
_exptl_crystal_F_000             770
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    14.240
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.4579
_exptl_absorpt_correction_T_max  0.5362
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku Mercury375R (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3478
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         2.243
_diffrn_reflns_theta_max         27.474
_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 0.835
_diffrn_reflns_point_group_measured_fraction_full 0.880
_reflns_number_total             445
_reflns_number_gt                445
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.524
_reflns_Friedel_fraction_max     0.635
_reflns_Friedel_fraction_full    0.733

_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       'CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    Atoms
_computing_publication_material  PublCIF

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based 
on F, with F set to zero for negative F². The threshold expression of 
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
not relevant to the choice of reflections for refinement.  R-factors based 
on F² are statistically about twice as large as those based on F, and R- 
factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0384P)²+0.3703P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.071(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 153 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         445
_refine_ls_number_parameters     53
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0245
_refine_ls_wR_factor_ref         0.0584
_refine_ls_wR_factor_gt          0.0584
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_restrained_S_all      1.180
_refine_ls_shift/su_max          0.001
_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
Ca1 Ca 0.47284(11) 0.9457(2) 0.1928(4) 0.0039(5) Uani 1 2 d S T P . .
Nd1 Nd 0.84512(3) 0.15488(3) 0.0129(2) 0.0090(3) Uani 1 2 d S T P . .
B1 B 0.3333 0.6667 0.538(4) 0.0113(16) Uani 1 6 d S TU P . .
B2 B 0.6075(14) 0.8037(7) 0.980(2) 0.006(2) Uani 1 2 d S T P . .
B3 B 0.0000 0.0000 0.670(4) 0.010(4) Uani 1 6 d S T P . .
O1 O 0.4105(4) 0.8211(9) 0.5316(18) 0.0138(17) Uani 1 2 d S T P . .
O2 O 0.5481(8) 0.7740(4) 0.1789(12) 0.0094(15) Uani 1 2 d S T P . .
O3 O 0.9240(3) 0.0760(3) 0.6698(13) 0.0117(17) Uani 1 2 d S T P . .
O4 O 0.6316(6) 0.7006(6) 0.8755(11) 0.0088(11) Uani 1 1 d . . . . .


_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
Ca1 O2 2.300(3) 2_665 ?
Ca1 O2 2.300(3) . ?
Ca1 O1 2.347(10) 4_674 ?
Ca1 O4 2.366(6) 5_564 ?
Ca1 O4 2.366(6) 12_664 ?
Ca1 O1 2.405(10) . ?
Ca1 O4 2.647(6) 9_564 ?
Ca1 O4 2.647(6) 2_664 ?
Ca1 B2 2.845(9) 1_554 ?
Ca1 B2 2.845(9) 2_664 ?
Ca1 Ca1 3.2849(12) 4_675 ?
Ca1 Ca1 3.2849(12) 4_674 ?
Nd1 O4 2.452(5) 3_664 ?
Nd1 O4 2.452(5) 9_554 ?
Nd1 O2 2.459(8) 5_554 ?
Nd1 O3 2.584(8) 1_554 ?
Nd1 O3 2.627(3) 5_664 ?
Nd1 O3 2.627(3) 6_544 ?
Nd1 O4 2.628(7) 11_664 ?
Nd1 O4 2.628(7) 5_554 ?
Nd1 O1 2.8180(8) 5_554 ?
Nd1 O1 2.8180(8) 4_664 ?
Nd1 B3 2.980(8) 4_654 ?
Nd1 B2 3.020(13) 5_554 ?
B1 O1 1.403(8) 2_665 ?
B1 O1 1.403(8) . ?
B1 O1 1.403(8) 3_565 ?
B2 O2 1.360(16) 1_556 ?
B2 O4 1.390(8) . ?
B2 O4 1.390(8) 9_565 ?
B2 Ca1 2.845(9) 3_566 ?
B2 Ca1 2.845(9) 1_556 ?
B2 Nd1 3.020(13) 6 ?
B3 O3 1.380(5) 3_665 ?
B3 O3 1.380(5) 2_545 ?
B3 O3 1.380(5) 1_455 ?
B3 Nd1 2.980(8) 6_445 ?
B3 Nd1 2.980(8) 5_565 ?
B3 Nd1 2.980(8) 4_655 ?
O1 Ca1 2.347(9) 4_675 ?
O1 Nd1 2.8180(9) 4_665 ?
O1 Nd1 2.8180(8) 6 ?
O2 B2 1.360(16) 1_554 ?
O2 Ca1 2.300(3) 3_565 ?
O2 Nd1 2.459(8) 6 ?
O3 B3 1.380(5) 1_655 ?
O3 Nd1 2.584(8) 1_556 ?
O3 Nd1 2.627(3) 6_545 ?
O3 Nd1 2.627(3) 5_665 ?
O4 Ca1 2.366(6) 6_655 ?
O4 Nd1 2.452(5) 2_656 ?
O4 Nd1 2.628(7) 6 ?
O4 Ca1 2.647(6) 3_566 ?

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
O2 Ca1 O2 94.5(4) 2_665 . ?
O2 Ca1 O1 126.5(2) 2_665 4_674 ?
O2 Ca1 O1 126.5(2) . 4_674 ?
O2 Ca1 O4 151.6(3) 2_665 5_564 ?
O2 Ca1 O4 78.4(2) . 5_564 ?
O1 Ca1 O4 77.3(2) 4_674 5_564 ?
O2 Ca1 O4 78.4(2) 2_665 12_664 ?
O2 Ca1 O4 151.6(3) . 12_664 ?
O1 Ca1 O4 77.3(2) 4_674 12_664 ?
O4 Ca1 O4 94.8(3) 5_564 12_664 ?
O2 Ca1 O1 73.4(2) 2_665 . ?
O2 Ca1 O1 73.4(2) . . ?
O1 Ca1 O1 143.6(4) 4_674 . ?
O4 Ca1 O1 78.2(2) 5_564 . ?
O4 Ca1 O1 78.2(2) 12_664 . ?
O2 Ca1 O4 114.9(2) 2_665 9_564 ?
O2 Ca1 O4 56.9(2) . 9_564 ?
O1 Ca1 O4 73.9(2) 4_674 9_564 ?
O4 Ca1 O4 84.44(18) 5_564 9_564 ?
O4 Ca1 O4 150.7(2) 12_664 9_564 ?
O1 Ca1 O4 129.74(17) . 9_564 ?
O2 Ca1 O4 56.9(2) 2_665 2_664 ?
O2 Ca1 O4 114.9(2) . 2_664 ?
O1 Ca1 O4 73.9(2) 4_674 2_664 ?
O4 Ca1 O4 150.7(2) 5_564 2_664 ?
O4 Ca1 O4 84.44(18) 12_664 2_664 ?
O1 Ca1 O4 129.74(17) . 2_664 ?
O4 Ca1 O4 82.3(3) 9_564 2_664 ?
O2 Ca1 B2 103.4(3) 2_665 1_554 ?
O2 Ca1 B2 28.2(3) . 1_554 ?
O1 Ca1 B2 101.9(3) 4_674 1_554 ?
O4 Ca1 B2 83.3(3) 5_564 1_554 ?
O4 Ca1 B2 178.1(3) 12_664 1_554 ?
O1 Ca1 B2 101.6(3) . 1_554 ?
O4 Ca1 B2 29.0(2) 9_564 1_554 ?
O4 Ca1 B2 97.1(3) 2_664 1_554 ?
O2 Ca1 B2 28.2(3) 2_665 2_664 ?
O2 Ca1 B2 103.4(3) . 2_664 ?
O1 Ca1 B2 101.9(3) 4_674 2_664 ?
O4 Ca1 B2 178.1(3) 5_564 2_664 ?
O4 Ca1 B2 83.3(3) 12_664 2_664 ?
O1 Ca1 B2 101.6(3) . 2_664 ?
O4 Ca1 B2 97.1(3) 9_564 2_664 ?
O4 Ca1 B2 29.0(2) 2_664 2_664 ?
B2 Ca1 B2 98.5(5) 1_554 2_664 ?
O2 Ca1 Ca1 103.9(2) 2_665 4_675 ?
O2 Ca1 Ca1 103.9(2) . 4_675 ?
O1 Ca1 Ca1 98.0(3) 4_674 4_675 ?
O4 Ca1 Ca1 52.87(16) 5_564 4_675 ?
O4 Ca1 Ca1 52.87(16) 12_664 4_675 ?
O1 Ca1 Ca1 45.5(2) . 4_675 ?
O4 Ca1 Ca1 137.04(14) 9_564 4_675 ?
O4 Ca1 Ca1 137.04(14) 2_664 4_675 ?
B2 Ca1 Ca1 125.7(2) 1_554 4_675 ?
B2 Ca1 Ca1 125.7(2) 2_664 4_675 ?
O2 Ca1 Ca1 99.6(2) 2_665 4_674 ?
O2 Ca1 Ca1 99.6(2) . 4_674 ?
O1 Ca1 Ca1 47.0(3) 4_674 4_674 ?
O4 Ca1 Ca1 108.61(18) 5_564 4_674 ?
O4 Ca1 Ca1 108.61(18) 12_664 4_674 ?
O1 Ca1 Ca1 169.4(2) . 4_674 ?
O4 Ca1 Ca1 45.45(14) 9_564 4_674 ?
O4 Ca1 Ca1 45.45(14) 2_664 4_674 ?
B2 Ca1 Ca1 71.8(2) 1_554 4_674 ?
B2 Ca1 Ca1 71.8(2) 2_664 4_674 ?
Ca1 Ca1 Ca1 145.05(13) 4_675 4_674 ?
O4 Nd1 O4 138.6(3) 3_664 9_554 ?
O4 Nd1 O2 73.81(15) 3_664 5_554 ?
O4 Nd1 O2 73.81(15) 9_554 5_554 ?
O4 Nd1 O3 71.73(15) 3_664 1_554 ?
O4 Nd1 O3 71.73(15) 9_554 1_554 ?
O2 Nd1 O3 65.4(2) 5_554 1_554 ?
O4 Nd1 O3 71.03(19) 3_664 5_664 ?
O4 Nd1 O3 121.73(17) 9_554 5_664 ?
O2 Nd1 O3 138.0(2) 5_554 5_664 ?
O3 Nd1 O3 82.13(14) 1_554 5_664 ?
O4 Nd1 O3 121.73(17) 3_664 6_544 ?
O4 Nd1 O3 71.03(19) 9_554 6_544 ?
O2 Nd1 O3 138.0(2) 5_554 6_544 ?
O3 Nd1 O3 82.13(14) 1_554 6_544 ?
O3 Nd1 O3 54.1(2) 5_664 6_544 ?
O4 Nd1 O4 83.19(14) 3_664 11_664 ?
O4 Nd1 O4 137.9(2) 9_554 11_664 ?
O2 Nd1 O4 129.00(19) 5_554 11_664 ?
O3 Nd1 O4 146.30(14) 1_554 11_664 ?
O3 Nd1 O4 68.37(19) 5_664 11_664 ?
O3 Nd1 O4 92.8(2) 6_544 11_664 ?
O4 Nd1 O4 137.9(2) 3_664 5_554 ?
O4 Nd1 O4 83.19(14) 9_554 5_554 ?
O2 Nd1 O4 129.00(19) 5_554 5_554 ?
O3 Nd1 O4 146.30(14) 1_554 5_554 ?
O3 Nd1 O4 92.8(2) 5_664 5_554 ?
O3 Nd1 O4 68.37(19) 6_544 5_554 ?
O4 Nd1 O4 54.7(2) 11_664 5_554 ?
O4 Nd1 O1 69.26(19) 3_664 5_554 ?
O4 Nd1 O1 116.9(2) 9_554 5_554 ?
O2 Nd1 O1 64.0(3) 5_554 5_554 ?
O3 Nd1 O1 122.3(2) 1_554 5_554 ?
O3 Nd1 O1 121.1(2) 5_664 5_554 ?
O3 Nd1 O1 155.4(3) 6_544 5_554 ?
O4 Nd1 O1 65.4(3) 11_664 5_554 ?
O4 Nd1 O1 88.8(2) 5_554 5_554 ?
O4 Nd1 O1 116.9(2) 3_664 4_664 ?
O4 Nd1 O1 69.26(19) 9_554 4_664 ?
O2 Nd1 O1 64.0(3) 5_554 4_664 ?
O3 Nd1 O1 122.3(2) 1_554 4_664 ?
O3 Nd1 O1 155.4(3) 5_664 4_664 ?
O3 Nd1 O1 121.1(2) 6_544 4_664 ?
O4 Nd1 O1 88.8(2) 11_664 4_664 ?
O4 Nd1 O1 65.4(3) 5_554 4_664 ?
O1 Nd1 O1 51.1(3) 5_554 4_664 ?
O4 Nd1 B3 94.6(2) 3_664 4_654 ?
O4 Nd1 B3 94.6(2) 9_554 4_654 ?
O2 Nd1 B3 141.0(5) 5_554 4_654 ?
O3 Nd1 B3 75.6(5) 1_554 4_654 ?
O3 Nd1 B3 27.57(15) 5_664 4_654 ?
O3 Nd1 B3 27.57(15) 6_544 4_654 ?
O4 Nd1 B3 84.6(4) 11_664 4_654 ?
O4 Nd1 B3 84.6(4) 5_554 4_654 ?
O1 Nd1 B3 146.8(4) 5_554 4_654 ?
O1 Nd1 B3 146.8(4) 4_664 4_654 ?
O4 Nd1 B2 110.47(16) 3_664 5_554 ?
O4 Nd1 B2 110.47(16) 9_554 5_554 ?
O2 Nd1 B2 133.9(3) 5_554 5_554 ?
O3 Nd1 B2 160.7(3) 1_554 5_554 ?
O3 Nd1 B2 80.7(3) 5_664 5_554 ?
O3 Nd1 B2 80.7(3) 6_544 5_554 ?
O4 Nd1 B2 27.39(12) 11_664 5_554 ?
O4 Nd1 B2 27.39(12) 5_554 5_554 ?
O1 Nd1 B2 74.7(3) 5_554 5_554 ?
O1 Nd1 B2 74.7(3) 4_664 5_554 ?
B3 Nd1 B2 85.1(5) 4_654 5_554 ?
O1 B1 O1 119.93(11) 2_665 . ?
O1 B1 O1 119.93(12) 2_665 3_565 ?
O1 B1 O1 119.93(12) . 3_565 ?
O2 B2 O4 119.6(6) 1_556 . ?
O2 B2 O4 119.6(6) 1_556 9_565 ?
O4 B2 O4 120.6(11) . 9_565 ?
O2 B2 Ca1 53.0(3) 1_556 3_566 ?
O4 B2 Ca1 67.5(4) . 3_566 ?
O4 B2 Ca1 163.4(8) 9_565 3_566 ?
O2 B2 Ca1 53.0(3) 1_556 1_556 ?
O4 B2 Ca1 163.4(8) . 1_556 ?
O4 B2 Ca1 67.5(4) 9_565 1_556 ?
Ca1 B2 Ca1 100.9(4) 3_566 1_556 ?
O2 B2 Nd1 171.0(8) 1_556 6 ?
O4 B2 Nd1 60.4(5) . 6 ?
O4 B2 Nd1 60.4(5) 9_565 6 ?
Ca1 B2 Nd1 124.2(2) 3_566 6 ?
Ca1 B2 Nd1 124.2(2) 1_556 6 ?
O3 B3 O3 120.003(6) 3_665 2_545 ?
O3 B3 O3 119.998(6) 3_665 1_455 ?
O3 B3 O3 119.998(6) 2_545 1_455 ?
O3 B3 Nd1 160.7(15) 3_665 6_445 ?
O3 B3 Nd1 61.8(3) 2_545 6_445 ?
O3 B3 Nd1 61.8(3) 1_455 6_445 ?
O3 B3 Nd1 61.8(3) 3_665 5_565 ?
O3 B3 Nd1 160.7(15) 2_545 5_565 ?
O3 B3 Nd1 61.8(3) 1_455 5_565 ?
Nd1 B3 Nd1 109.7(4) 6_445 5_565 ?
O3 B3 Nd1 61.8(3) 3_665 4_655 ?
O3 B3 Nd1 61.8(3) 2_545 4_655 ?
O3 B3 Nd1 160.7(15) 1_455 4_655 ?
Nd1 B3 Nd1 109.7(4) 6_445 4_655 ?
Nd1 B3 Nd1 109.7(4) 5_565 4_655 ?
B1 O1 Ca1 152.9(13) . 4_675 ?
B1 O1 Ca1 119.6(13) . . ?
Ca1 O1 Ca1 87.4(3) 4_675 . ?
B1 O1 Nd1 94.51(17) . 4_665 ?
Ca1 O1 Nd1 87.02(18) 4_675 4_665 ?
Ca1 O1 Nd1 85.8(2) . 4_665 ?
B1 O1 Nd1 94.51(17) . 6 ?
Ca1 O1 Nd1 87.01(18) 4_675 6 ?
Ca1 O1 Nd1 85.8(2) . 6 ?
Nd1 O1 Nd1 169.9(3) 4_665 6 ?
B2 O2 Ca1 98.8(3) 1_554 3_565 ?
B2 O2 Ca1 98.8(3) 1_554 . ?
Ca1 O2 Ca1 145.2(4) 3_565 . ?
B2 O2 Nd1 125.0(7) 1_554 6 ?
Ca1 O2 Nd1 97.1(2) 3_565 6 ?
Ca1 O2 Nd1 97.1(2) . 6 ?
B3 O3 Nd1 123.6(11) 1_655 1_556 ?
B3 O3 Nd1 90.6(4) 1_655 6_545 ?
Nd1 O3 Nd1 107.80(15) 1_556 6_545 ?
B3 O3 Nd1 90.6(4) 1_655 5_665 ?
Nd1 O3 Nd1 107.80(15) 1_556 5_665 ?
Nd1 O3 Nd1 136.0(3) 6_545 5_665 ?
B2 O4 Ca1 147.2(6) . 6_655 ?
B2 O4 Nd1 113.3(6) . 2_656 ?
Ca1 O4 Nd1 95.57(18) 6_655 2_656 ?
B2 O4 Nd1 92.2(5) . 6 ?
Ca1 O4 Nd1 91.2(2) 6_655 6 ?
Nd1 O4 Nd1 111.9(2) 2_656 6 ?
B2 O4 Ca1 83.4(6) . 3_566 ?
Ca1 O4 Ca1 81.68(17) 6_655 3_566 ?
Nd1 O4 Ca1 88.9(2) 2_656 3_566 ?
Nd1 O4 Ca1 158.7(2) 6 3_566 ?

_refine_diff_density_max         0.818
_refine_diff_density_min         -1.542
_refine_diff_density_rms         0.254

_shelxl_version_number           2014-3

