# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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 
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data_01_a
_database_code_depnum_ccdc_archive 'CCDC 1476376'
_audit_update_record             
;
2016-04-25 deposited with the CCDC.
2016-07-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        La0.096Y0.904COB
_chemical_name_common            La0.096Y0.904Ca4O(BO3)3
_chemical_melting_point          1510
_chemical_formula_moiety         La0.096Y0.904Ca4O(BO3)3
_chemical_formula_sum            'B6 Ca8 La0.18 O20 Y1.81'
_chemical_formula_weight         891.43

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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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        'C m'
_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                   8.0806(7)
_cell_length_b                   16.0141(13)
_cell_length_c                   3.5431(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.2060(10)
_cell_angle_gamma                90
_cell_volume                     449.75(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2401
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      27.50

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.291
_exptl_crystal_F_000             431
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.095
_exptl_absorpt_coefficient_mu    8.619
_shelx_estimated_absorpt_T_min   0.306
_shelx_estimated_absorpt_T_max   0.495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4954
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2481
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_av_R_equivalents  0.0272
_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         2.544
_diffrn_reflns_theta_max         27.501
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             984
_reflns_number_gt                964
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.982
_reflns_Friedel_fraction_max     0.994
_reflns_Friedel_fraction_full    0.993

_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-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)] 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       0.151(5)
_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   0.013(17)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         984
_refine_ls_number_parameters     95
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0174
_refine_ls_R_factor_gt           0.0172
_refine_ls_wR_factor_ref         0.0411
_refine_ls_wR_factor_gt          0.0410
_refine_ls_goodness_of_fit_ref   0.767
_refine_ls_restrained_S_all      0.765
_refine_ls_shift/su_max          0.006
_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
Ca2 Ca 0.70625(13) 0.68104(7) 0.1470(3) 0.0104(3) Uani 1 1 d . . . . .
B2 B 0.8199(11) 0.5000 0.196(2) 0.0068(14) Uani 1 2 d S T P . .
O9 O 0.4141(5) 0.7690(2) 0.7714(10) 0.0136(8) Uani 1 1 d . . . . .
Ca1 Ca 0.08814(11) 0.38745(6) 0.8241(2) 0.0065(3) Uani 0.951(6) 1 d . . P . .
B1 B 0.3946(7) 0.6944(4) 0.5741(16) 0.0076(11) Uani 1 1 d . . . . .
Y2 Y 0.08814(11) 0.38745(6) 0.8241(2) 0.0065(3) Uani 0.048(5) 1 d . . P . .
Y1 Y 0.44652(8) 0.5000 0.49659(14) 0.0069(2) Uani 0.81(3) 2 d S T P . .
La2 La 0.44652(8) 0.5000 0.49659(14) 0.0069(2) Uani 0.088(13) 2 d S T P . .
Ca3 Ca 0.44652(8) 0.5000 0.49659(14) 0.0069(2) Uani 0.097(17) 2 d S T P . .
O10 O 0.2361(5) 0.6730(2) 0.3807(10) 0.0134(8) Uani 1 1 d . . . . .
O11 O 0.5300(5) 0.6423(2) 0.5698(10) 0.0106(8) Uani 1 1 d . . . . .
O12 O 0.2738(7) 0.5000 0.9147(16) 0.0102(11) Uani 1 2 d S T P . .
O13 O 0.6483(7) 0.5000 0.1004(15) 0.0136(13) Uani 1 2 d S T P . .
O14 O 0.9071(4) 0.5741(2) 0.2450(9) 0.0105(8) 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
Ca2 O11 2.337(4) 1_554 ?
Ca2 O14 2.339(4) . ?
Ca2 O11 2.343(4) . ?
Ca2 O9 2.470(4) 4_564 ?
Ca2 O10 2.476(4) 4_565 ?
Ca2 O9 2.629(4) 4_565 ?
Ca2 B1 2.773(6) 4_565 ?
Ca2 O9 2.848(4) 1_554 ?
Ca2 B1 2.919(6) 1_554 ?
Ca2 O13 2.9363(14) . ?
Ca2 B2 3.036(3) . ?
Ca2 B1 3.187(6) . ?
B2 O13 1.361(10) . ?
B2 O14 1.374(6) . ?
B2 O14 1.374(6) 2_565 ?
B2 Ca2 3.036(3) 2_565 ?
B2 Ca1 3.286(7) 2_664 ?
B2 Ca1 3.286(7) 1_654 ?
O9 B1 1.378(7) . ?
O9 Y2 2.347(4) 3 ?
O9 Ca1 2.347(4) 3 ?
O9 Ca2 2.470(4) 4_466 ?
O9 Ca2 2.629(4) 4_465 ?
O9 Ca2 2.848(4) 1_556 ?
Ca1 O10 2.311(4) 2_566 ?
Ca1 O12 2.327(3) . ?
Ca1 O9 2.347(4) 3_445 ?
Ca1 O14 2.358(3) 2_465 ?
Ca1 O10 2.359(4) 2_565 ?
Ca1 O14 2.364(3) 2_466 ?
Ca1 B1 3.080(6) 2_565 ?
Ca1 B2 3.286(7) 1_456 ?
Ca1 Y2 3.5431(3) 1_554 ?
Ca1 Ca1 3.5431(3) 1_554 ?
Ca1 Y2 3.5431(3) 1_556 ?
Ca1 Ca1 3.5431(3) 1_556 ?
B1 O10 1.373(7) . ?
B1 O11 1.378(7) . ?
B1 Ca2 2.774(6) 4_465 ?
B1 Ca2 2.919(6) 1_556 ?
B1 Y2 3.080(6) 2_565 ?
B1 Ca1 3.080(6) 2_565 ?
Y1 O12 2.224(6) . ?
Y1 O12 2.254(6) 1_554 ?
Y1 O13 2.349(5) . ?
Y1 O11 2.376(4) . ?
Y1 O11 2.376(4) 2_565 ?
Y1 O13 2.425(5) 1_556 ?
Y1 Ca3 3.5431(3) 1_556 ?
Y1 La2 3.5431(3) 1_556 ?
Y1 Y1 3.5431(3) 1_556 ?
Y1 Ca3 3.5431(3) 1_554 ?
Y1 La2 3.5431(3) 1_554 ?
Y1 Y1 3.5431(3) 1_554 ?
O10 Y2 2.311(4) 2_564 ?
O10 Ca1 2.311(4) 2_564 ?
O10 Y2 2.359(4) 2_565 ?
O10 Ca1 2.359(4) 2_565 ?
O10 Ca2 2.476(4) 4_465 ?
O11 Ca2 2.337(4) 1_556 ?
O12 Ca3 2.254(6) 1_556 ?
O12 La2 2.254(6) 1_556 ?
O12 Y1 2.254(6) 1_556 ?
O12 Y2 2.327(3) 2_565 ?
O12 Ca1 2.327(3) 2_565 ?
O13 Ca3 2.425(5) 1_554 ?
O13 La2 2.425(5) 1_554 ?
O13 Y1 2.425(5) 1_554 ?
O13 Ca2 2.9362(14) 2_565 ?
O14 Y2 2.358(3) 2_665 ?
O14 Ca1 2.358(3) 2_665 ?
O14 Ca1 2.364(3) 2_664 ?
O14 Y2 2.364(3) 2_664 ?

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
O11 Ca2 O14 102.89(13) 1_554 . ?
O11 Ca2 O11 98.41(14) 1_554 . ?
O14 Ca2 O11 101.65(13) . . ?
O11 Ca2 O9 88.69(12) 1_554 4_564 ?
O14 Ca2 O9 78.01(12) . 4_564 ?
O11 Ca2 O9 172.75(13) . 4_564 ?
O11 Ca2 O10 123.12(12) 1_554 4_565 ?
O14 Ca2 O10 128.46(13) . 4_565 ?
O11 Ca2 O10 93.89(12) . 4_565 ?
O9 Ca2 O10 80.92(12) 4_564 4_565 ?
O11 Ca2 O9 176.44(12) 1_554 4_565 ?
O14 Ca2 O9 77.67(12) . 4_565 ?
O11 Ca2 O9 84.88(12) . 4_565 ?
O9 Ca2 O9 87.99(12) 4_564 4_565 ?
O10 Ca2 O9 55.00(11) 4_565 4_565 ?
O11 Ca2 B1 147.65(16) 1_554 4_565 ?
O14 Ca2 B1 98.87(15) . 4_565 ?
O11 Ca2 B1 100.31(15) . 4_565 ?
O9 Ca2 B1 72.69(14) 4_564 4_565 ?
O10 Ca2 B1 29.65(14) 4_565 4_565 ?
O9 Ca2 B1 29.40(14) 4_565 4_565 ?
O11 Ca2 O9 54.09(11) 1_554 1_554 ?
O14 Ca2 O9 156.96(11) . 1_554 ?
O11 Ca2 O9 82.98(11) . 1_554 ?
O9 Ca2 O9 100.18(9) 4_564 1_554 ?
O10 Ca2 O9 72.98(11) 4_565 1_554 ?
O9 Ca2 O9 125.36(7) 4_565 1_554 ?
B1 Ca2 O9 102.50(14) 4_565 1_554 ?
O11 Ca2 B1 27.66(15) 1_554 1_554 ?
O14 Ca2 B1 129.57(15) . 1_554 ?
O11 Ca2 B1 85.09(14) . 1_554 ?
O9 Ca2 B1 100.76(14) 4_564 1_554 ?
O10 Ca2 B1 100.27(15) 4_565 1_554 ?
O9 Ca2 B1 152.45(14) 4_565 1_554 ?
B1 Ca2 B1 129.39(9) 4_565 1_554 ?
O9 Ca2 B1 27.61(13) 1_554 1_554 ?
O11 Ca2 O13 68.00(14) 1_554 . ?
O14 Ca2 O13 51.96(13) . . ?
O11 Ca2 O13 70.39(14) . . ?
O9 Ca2 O13 114.03(14) 4_564 . ?
O10 Ca2 O13 162.76(14) 4_565 . ?
O9 Ca2 O13 114.62(14) 4_565 . ?
B1 Ca2 O13 143.66(16) 4_565 . ?
O9 Ca2 O13 110.70(13) 1_554 . ?
B1 Ca2 O13 85.79(16) 1_554 . ?
O11 Ca2 B2 85.56(17) 1_554 . ?
O14 Ca2 B2 25.68(18) . . ?
O11 Ca2 B2 85.71(17) . . ?
O9 Ca2 B2 96.34(17) 4_564 . ?
O10 Ca2 B2 150.90(16) 4_565 . ?
O9 Ca2 B2 96.08(17) 4_565 . ?
B1 Ca2 B2 121.87(17) 4_565 . ?
O9 Ca2 B2 135.49(17) 1_554 . ?
B1 Ca2 B2 108.66(18) 1_554 . ?
O13 Ca2 B2 26.28(19) . . ?
O11 Ca2 B1 91.71(14) 1_554 . ?
O14 Ca2 B1 124.63(14) . . ?
O11 Ca2 B1 22.98(13) . . ?
O9 Ca2 B1 156.47(13) 4_564 . ?
O10 Ca2 B1 79.19(14) 4_565 . ?
O9 Ca2 B1 90.83(13) 4_565 . ?
B1 Ca2 B1 95.35(15) 4_565 . ?
O9 Ca2 B1 61.89(12) 1_554 . ?
B1 Ca2 B1 70.78(13) 1_554 . ?
O13 Ca2 B1 87.76(16) . . ?
B2 Ca2 B1 107.15(18) . . ?
O13 B2 O14 120.3(3) . . ?
O13 B2 O14 120.3(3) . 2_565 ?
O14 B2 O14 119.4(7) . 2_565 ?
O13 B2 Ca2 72.77(15) . 2_565 ?
O14 B2 Ca2 166.9(5) . 2_565 ?
O14 B2 Ca2 47.5(2) 2_565 2_565 ?
O13 B2 Ca2 72.77(15) . . ?
O14 B2 Ca2 47.5(2) . . ?
O14 B2 Ca2 166.9(5) 2_565 . ?
Ca2 B2 Ca2 145.5(3) 2_565 . ?
O13 B2 Ca1 128.3(3) . 2_664 ?
O14 B2 Ca1 38.2(3) . 2_664 ?
O14 B2 Ca1 99.3(4) 2_565 2_664 ?
Ca2 B2 Ca1 135.8(2) 2_565 2_664 ?
Ca2 B2 Ca1 70.67(8) . 2_664 ?
O13 B2 Ca1 128.3(3) . 1_654 ?
O14 B2 Ca1 99.3(4) . 1_654 ?
O14 B2 Ca1 38.2(3) 2_565 1_654 ?
Ca2 B2 Ca1 70.67(8) 2_565 1_654 ?
Ca2 B2 Ca1 135.8(2) . 1_654 ?
Ca1 B2 Ca1 66.54(16) 2_664 1_654 ?
B1 O9 Y2 138.5(3) . 3 ?
B1 O9 Ca1 138.5(3) . 3 ?
Y2 O9 Ca1 0.0 3 3 ?
B1 O9 Ca2 122.1(3) . 4_466 ?
Y2 O9 Ca2 98.92(13) 3 4_466 ?
Ca1 O9 Ca2 98.92(13) 3 4_466 ?
B1 O9 Ca2 81.1(3) . 4_465 ?
Y2 O9 Ca2 95.50(13) 3 4_465 ?
Ca1 O9 Ca2 95.50(13) 3 4_465 ?
Ca2 O9 Ca2 87.98(12) 4_466 4_465 ?
B1 O9 Ca2 79.1(3) . 1_556 ?
Y2 O9 Ca2 86.15(12) 3 1_556 ?
Ca1 O9 Ca2 86.15(12) 3 1_556 ?
Ca2 O9 Ca2 119.82(13) 4_466 1_556 ?
Ca2 O9 Ca2 151.63(14) 4_465 1_556 ?
O10 Ca1 O12 89.65(16) 2_566 . ?
O10 Ca1 O9 86.10(14) 2_566 3_445 ?
O12 Ca1 O9 175.71(15) . 3_445 ?
O10 Ca1 O14 169.25(14) 2_566 2_465 ?
O12 Ca1 O14 101.08(15) . 2_465 ?
O9 Ca1 O14 83.17(13) 3_445 2_465 ?
O10 Ca1 O10 98.71(14) 2_566 2_565 ?
O12 Ca1 O10 90.75(16) . 2_565 ?
O9 Ca1 O10 89.37(13) 3_445 2_565 ?
O14 Ca1 O10 80.60(12) 2_465 2_565 ?
O10 Ca1 O14 81.46(12) 2_566 2_466 ?
O12 Ca1 O14 99.94(15) . 2_466 ?
O9 Ca1 O14 79.97(12) 3_445 2_466 ?
O14 Ca1 O14 97.22(13) 2_465 2_466 ?
O10 Ca1 O14 169.31(14) 2_565 2_466 ?
O10 Ca1 B1 75.86(15) 2_566 2_565 ?
O12 Ca1 B1 80.58(15) . 2_565 ?
O9 Ca1 B1 97.83(14) 3_445 2_565 ?
O14 Ca1 B1 104.97(14) 2_465 2_565 ?
O10 Ca1 B1 25.04(13) 2_565 2_565 ?
O14 Ca1 B1 157.31(14) 2_466 2_565 ?
O10 Ca1 B2 99.19(16) 2_566 1_456 ?
O12 Ca1 B2 88.72(15) . 1_456 ?
O9 Ca1 B2 92.48(13) 3_445 1_456 ?
O14 Ca1 B2 81.93(16) 2_465 1_456 ?
O10 Ca1 B2 162.09(15) 2_565 1_456 ?
O14 Ca1 B2 21.09(13) 2_466 1_456 ?
B1 Ca1 B2 168.17(15) 2_565 1_456 ?
O10 Ca1 Y2 138.85(9) 2_566 1_554 ?
O12 Ca1 Y2 90.73(14) . 1_554 ?
O9 Ca1 Y2 92.12(9) 3_445 1_554 ?
O14 Ca1 Y2 41.46(9) 2_465 1_554 ?
O10 Ca1 Y2 40.14(9) 2_565 1_554 ?
O14 Ca1 Y2 138.68(8) 2_466 1_554 ?
B1 Ca1 Y2 63.65(10) 2_565 1_554 ?
B2 Ca1 Y2 121.95(12) 1_456 1_554 ?
O10 Ca1 Ca1 138.85(9) 2_566 1_554 ?
O12 Ca1 Ca1 90.73(14) . 1_554 ?
O9 Ca1 Ca1 92.12(9) 3_445 1_554 ?
O14 Ca1 Ca1 41.46(9) 2_465 1_554 ?
O10 Ca1 Ca1 40.14(9) 2_565 1_554 ?
O14 Ca1 Ca1 138.68(8) 2_466 1_554 ?
B1 Ca1 Ca1 63.65(10) 2_565 1_554 ?
B2 Ca1 Ca1 121.95(12) 1_456 1_554 ?
Y2 Ca1 Ca1 0.0 1_554 1_554 ?
O10 Ca1 Y2 41.15(9) 2_566 1_556 ?
O12 Ca1 Y2 89.27(14) . 1_556 ?
O9 Ca1 Y2 87.88(9) 3_445 1_556 ?
O14 Ca1 Y2 138.54(9) 2_465 1_556 ?
O10 Ca1 Y2 139.86(9) 2_565 1_556 ?
O14 Ca1 Y2 41.32(8) 2_466 1_556 ?
B1 Ca1 Y2 116.35(10) 2_565 1_556 ?
B2 Ca1 Y2 58.05(12) 1_456 1_556 ?
Y2 Ca1 Y2 180.0 1_554 1_556 ?
Ca1 Ca1 Y2 180.0 1_554 1_556 ?
O10 Ca1 Ca1 41.15(9) 2_566 1_556 ?
O12 Ca1 Ca1 89.27(14) . 1_556 ?
O9 Ca1 Ca1 87.88(9) 3_445 1_556 ?
O14 Ca1 Ca1 138.54(9) 2_465 1_556 ?
O10 Ca1 Ca1 139.86(9) 2_565 1_556 ?
O14 Ca1 Ca1 41.32(8) 2_466 1_556 ?
B1 Ca1 Ca1 116.35(10) 2_565 1_556 ?
B2 Ca1 Ca1 58.05(12) 1_456 1_556 ?
Y2 Ca1 Ca1 180.0 1_554 1_556 ?
Ca1 Ca1 Ca1 180.0 1_554 1_556 ?
Y2 Ca1 Ca1 0.0 1_556 1_556 ?
O10 B1 O11 120.6(5) . . ?
O10 B1 O9 118.2(5) . . ?
O11 B1 O9 121.2(5) . . ?
O10 B1 Ca2 63.1(3) . 4_465 ?
O11 B1 Ca2 141.4(4) . 4_465 ?
O9 B1 Ca2 69.5(3) . 4_465 ?
O10 B1 Ca2 157.5(4) . 1_556 ?
O11 B1 Ca2 52.0(2) . 1_556 ?
O9 B1 Ca2 73.3(3) . 1_556 ?
Ca2 B1 Ca2 137.7(2) 4_465 1_556 ?
O10 B1 Y2 46.6(2) . 2_565 ?
O11 B1 Y2 115.5(3) . 2_565 ?
O9 B1 Y2 104.0(3) . 2_565 ?
Ca2 B1 Y2 94.37(17) 4_465 2_565 ?
Ca2 B1 Y2 113.71(17) 1_556 2_565 ?
O10 B1 Ca1 46.6(2) . 2_565 ?
O11 B1 Ca1 115.5(3) . 2_565 ?
O9 B1 Ca1 104.0(3) . 2_565 ?
Ca2 B1 Ca1 94.37(17) 4_465 2_565 ?
Ca2 B1 Ca1 113.71(17) 1_556 2_565 ?
Y2 B1 Ca1 0.0 2_565 2_565 ?
O10 B1 Ca2 119.5(3) . . ?
O11 B1 Ca2 41.6(2) . . ?
O9 B1 Ca2 106.0(3) . . ?
Ca2 B1 Ca2 100.93(16) 4_465 . ?
Ca2 B1 Ca2 70.78(13) 1_556 . ?
Y2 B1 Ca2 149.5(2) 2_565 . ?
Ca1 B1 Ca2 149.5(2) 2_565 . ?
O12 Y1 O12 104.6(2) . 1_554 ?
O12 Y1 O13 175.1(2) . . ?
O12 Y1 O13 80.3(2) 1_554 . ?
O12 Y1 O11 97.40(9) . . ?
O12 Y1 O11 102.24(9) 1_554 . ?
O13 Y1 O11 81.38(9) . . ?
O12 Y1 O11 97.39(9) . 2_565 ?
O12 Y1 O11 102.24(9) 1_554 2_565 ?
O13 Y1 O11 81.38(9) . 2_565 ?
O11 Y1 O11 147.05(18) . 2_565 ?
O12 Y1 O13 79.27(19) . 1_556 ?
O12 Y1 O13 176.1(2) 1_554 1_556 ?
O13 Y1 O13 95.8(2) . 1_556 ?
O11 Y1 O13 77.04(9) . 1_556 ?
O11 Y1 O13 77.04(9) 2_565 1_556 ?
O12 Y1 Ca3 37.99(14) . 1_556 ?
O12 Y1 Ca3 142.60(14) 1_554 1_556 ?
O13 Y1 Ca3 137.09(13) . 1_556 ?
O11 Y1 Ca3 86.90(9) . 1_556 ?
O11 Y1 Ca3 86.90(9) 2_565 1_556 ?
O13 Y1 Ca3 41.28(13) 1_556 1_556 ?
O12 Y1 La2 37.99(14) . 1_556 ?
O12 Y1 La2 142.60(14) 1_554 1_556 ?
O13 Y1 La2 137.09(13) . 1_556 ?
O11 Y1 La2 86.90(9) . 1_556 ?
O11 Y1 La2 86.90(9) 2_565 1_556 ?
O13 Y1 La2 41.28(13) 1_556 1_556 ?
Ca3 Y1 La2 0.00(2) 1_556 1_556 ?
O12 Y1 Y1 37.99(14) . 1_556 ?
O12 Y1 Y1 142.60(14) 1_554 1_556 ?
O13 Y1 Y1 137.09(13) . 1_556 ?
O11 Y1 Y1 86.90(9) . 1_556 ?
O11 Y1 Y1 86.90(9) 2_565 1_556 ?
O13 Y1 Y1 41.28(13) 1_556 1_556 ?
Ca3 Y1 Y1 0.0 1_556 1_556 ?
La2 Y1 Y1 0.0 1_556 1_556 ?
O12 Y1 Ca3 142.01(14) . 1_554 ?
O12 Y1 Ca3 37.40(14) 1_554 1_554 ?
O13 Y1 Ca3 42.91(13) . 1_554 ?
O11 Y1 Ca3 93.10(9) . 1_554 ?
O11 Y1 Ca3 93.10(9) 2_565 1_554 ?
O13 Y1 Ca3 138.72(13) 1_556 1_554 ?
Ca3 Y1 Ca3 180.0 1_556 1_554 ?
La2 Y1 Ca3 180.0 1_556 1_554 ?
Y1 Y1 Ca3 180.0 1_556 1_554 ?
O12 Y1 La2 142.01(14) . 1_554 ?
O12 Y1 La2 37.40(14) 1_554 1_554 ?
O13 Y1 La2 42.91(13) . 1_554 ?
O11 Y1 La2 93.10(9) . 1_554 ?
O11 Y1 La2 93.10(9) 2_565 1_554 ?
O13 Y1 La2 138.72(13) 1_556 1_554 ?
Ca3 Y1 La2 180.0 1_556 1_554 ?
La2 Y1 La2 180.0 1_556 1_554 ?
Y1 Y1 La2 180.0 1_556 1_554 ?
Ca3 Y1 La2 0.00(2) 1_554 1_554 ?
O12 Y1 Y1 142.01(14) . 1_554 ?
O12 Y1 Y1 37.40(14) 1_554 1_554 ?
O13 Y1 Y1 42.91(13) . 1_554 ?
O11 Y1 Y1 93.10(9) . 1_554 ?
O11 Y1 Y1 93.10(9) 2_565 1_554 ?
O13 Y1 Y1 138.72(13) 1_556 1_554 ?
Ca3 Y1 Y1 180.0 1_556 1_554 ?
La2 Y1 Y1 180.0 1_556 1_554 ?
Y1 Y1 Y1 180.0 1_556 1_554 ?
Ca3 Y1 Y1 0.0 1_554 1_554 ?
La2 Y1 Y1 0.0 1_554 1_554 ?
B1 O10 Y2 143.9(3) . 2_564 ?
B1 O10 Ca1 143.9(3) . 2_564 ?
Y2 O10 Ca1 0.0 2_564 2_564 ?
B1 O10 Y2 108.3(3) . 2_565 ?
Y2 O10 Y2 98.71(14) 2_564 2_565 ?
Ca1 O10 Y2 98.71(14) 2_564 2_565 ?
B1 O10 Ca1 108.3(3) . 2_565 ?
Y2 O10 Ca1 98.7 2_564 2_565 ?
Ca1 O10 Ca1 98.71(14) 2_564 2_565 ?
Y2 O10 Ca1 0.0 2_565 2_565 ?
B1 O10 Ca2 87.3(3) . 4_465 ?
Y2 O10 Ca2 96.28(13) 2_564 4_465 ?
Ca1 O10 Ca2 96.28(13) 2_564 4_465 ?
Y2 O10 Ca2 125.53(17) 2_565 4_465 ?
Ca1 O10 Ca2 125.53(17) 2_565 4_465 ?
B1 O11 Ca2 100.4(3) . 1_556 ?
B1 O11 Ca2 115.4(3) . . ?
Ca2 O11 Ca2 98.41(14) 1_556 . ?
B1 O11 Y1 111.9(3) . . ?
Ca2 O11 Y1 117.50(15) 1_556 . ?
Ca2 O11 Y1 112.27(15) . . ?
Y1 O12 Ca3 104.6 . 1_556 ?
Y1 O12 La2 104.6 . 1_556 ?
Ca3 O12 La2 0.0 1_556 1_556 ?
Y1 O12 Y1 104.6(2) . 1_556 ?
Ca3 O12 Y1 0.0 1_556 1_556 ?
La2 O12 Y1 0.0 1_556 1_556 ?
Y1 O12 Ca1 112.29(17) . . ?
Ca3 O12 Ca1 113.22(17) 1_556 . ?
La2 O12 Ca1 113.22(17) 1_556 . ?
Y1 O12 Ca1 113.22(17) 1_556 . ?
Y1 O12 Y2 112.29(17) . 2_565 ?
Ca3 O12 Y2 113.22(17) 1_556 2_565 ?
La2 O12 Y2 113.22(17) 1_556 2_565 ?
Y1 O12 Y2 113.22(17) 1_556 2_565 ?
Ca1 O12 Y2 101.5 . 2_565 ?
Y1 O12 Ca1 112.29(17) . 2_565 ?
Ca3 O12 Ca1 113.22(17) 1_556 2_565 ?
La2 O12 Ca1 113.22(17) 1_556 2_565 ?
Y1 O12 Ca1 113.22(17) 1_556 2_565 ?
Ca1 O12 Ca1 101.5(2) . 2_565 ?
Y2 O12 Ca1 0.0 2_565 2_565 ?
B2 O13 Y1 130.0(5) . . ?
B2 O13 Ca3 134.2(5) . 1_554 ?
Y1 O13 Ca3 95.8 . 1_554 ?
B2 O13 La2 134.2(5) . 1_554 ?
Y1 O13 La2 95.8 . 1_554 ?
Ca3 O13 La2 0.00(3) 1_554 1_554 ?
B2 O13 Y1 134.2(5) . 1_554 ?
Y1 O13 Y1 95.8(2) . 1_554 ?
Ca3 O13 Y1 0.0 1_554 1_554 ?
La2 O13 Y1 0.0 1_554 1_554 ?
B2 O13 Ca2 80.94(11) . 2_565 ?
Y1 O13 Ca2 95.05(11) . 2_565 ?
Ca3 O13 Ca2 97.02(11) 1_554 2_565 ?
La2 O13 Ca2 97.02(11) 1_554 2_565 ?
Y1 O13 Ca2 97.02(11) 1_554 2_565 ?
B2 O13 Ca2 80.94(11) . . ?
Y1 O13 Ca2 95.05(11) . . ?
Ca3 O13 Ca2 97.02(11) 1_554 . ?
La2 O13 Ca2 97.02(11) 1_554 . ?
Y1 O13 Ca2 97.02(11) 1_554 . ?
Ca2 O13 Ca2 161.8(2) 2_565 . ?
B2 O14 Ca2 106.8(4) . . ?
B2 O14 Y2 123.5(4) . 2_665 ?
Ca2 O14 Y2 103.49(13) . 2_665 ?
B2 O14 Ca1 123.5(4) . 2_665 ?
Ca2 O14 Ca1 103.49(13) . 2_665 ?
Y2 O14 Ca1 0.0 2_665 2_665 ?
B2 O14 Ca1 120.7(4) . 2_664 ?
Ca2 O14 Ca1 102.25(13) . 2_664 ?
Y2 O14 Ca1 97.2 2_665 2_664 ?
Ca1 O14 Ca1 97.22(13) 2_665 2_664 ?
B2 O14 Y2 120.7(4) . 2_664 ?
Ca2 O14 Y2 102.25(13) . 2_664 ?
Y2 O14 Y2 97.22(13) 2_665 2_664 ?
Ca1 O14 Y2 97.22(13) 2_665 2_664 ?
Ca1 O14 Y2 0.00(6) 2_664 2_664 ?

_refine_diff_density_max         0.563
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.098


_exptl_crystal_recrystallization_method 'From the Melt'
####################################################################### 
# 
# 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_01_a
_database_code_depnum_ccdc_archive 'CCDC 1476377'
_audit_update_record             
;
2016-04-25 deposited with the CCDC.
2016-07-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        La0.140Y0.860COB
_chemical_name_common            La0.140Y0.860Ca4O(BO3)3
_chemical_melting_point          1500
_chemical_formula_moiety         La0.140Y0.860Ca4O(BO3)3
_chemical_formula_sum            'B3 Ca4.03 La0.11 O10 Y0.86'
_chemical_formula_weight         445.70

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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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        'C m'
_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                   8.1214(10)
_cell_length_b                   16.1024(19)
_cell_length_c                   3.5623(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.2110(10)
_cell_angle_gamma                90
_cell_volume                     456.97(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2378
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      27.48

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.346
_exptl_crystal_F_000             422
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.114
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.095
_exptl_absorpt_coefficient_mu    8.309
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4817
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            1905
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_av_R_equivalents  0.0199
_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         2.530
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.814
_diffrn_reflns_point_group_measured_fraction_full 0.828
_reflns_number_total             889
_reflns_number_gt                868
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.622
_reflns_Friedel_fraction_max     0.630
_reflns_Friedel_fraction_full    0.653

_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    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.085(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.002(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         889
_refine_ls_number_parameters     94
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0162
_refine_ls_R_factor_gt           0.0158
_refine_ls_wR_factor_ref         0.0380
_refine_ls_wR_factor_gt          0.0378
_refine_ls_goodness_of_fit_ref   0.757
_refine_ls_restrained_S_all      0.755
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001

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
Y1 Y 0.85262(7) 0.5000 0.50124(11) 0.00666(18) Uani 0.765(4) 2 d S T P . .
B1 B 0.3007(6) 0.1945(3) 0.5785(14) 0.0083(10) Uani 1 1 d . . . . .
O1 O 0.6798(6) 0.5000 0.9202(14) 0.0117(9) Uani 1 2 d S T P . .
La1 La 0.85262(7) 0.5000 0.50124(11) 0.00666(18) Uani 0.110(3) 2 d S T P . .
Ca1 Ca 0.85262(7) 0.5000 0.50124(11) 0.00666(18) Uani 0.125(3) 2 d S T P . .
Ca2 Ca 0.49429(9) 0.38744(5) 0.8285(2) 0.0067(3) Uani 0.952(3) 1 d . . P . .
B2 B 0.7260(9) 0.0000 0.1987(19) 0.0071(13) Uani 1 2 d S T P . .
O2 O 0.1428(4) 0.17326(19) 0.3845(9) 0.0134(7) Uani 1 1 d . . . . .
Y2 Y 0.49429(9) 0.38744(5) 0.8285(2) 0.0067(3) Uani 0.048(3) 1 d . . P . .
Ca3 Ca 0.61258(11) 0.18106(6) 0.1516(2) 0.0106(2) Uani 1 1 d . . . . .
O3 O 0.4360(4) 0.1424(2) 0.5742(9) 0.0109(7) Uani 1 1 d . . . . .
O005 O 0.3205(4) 0.2690(2) 0.7749(9) 0.0140(7) Uani 1 1 d . . . . .
O5 O 0.5536(6) 0.0000 0.1055(14) 0.0142(11) Uani 1 2 d S T P . .
O4 O 0.8140(4) 0.07424(19) 0.2489(8) 0.0115(7) 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
Y1 O1 2.239(5) . ?
Y1 O1 2.264(5) 1_554 ?
Y1 O5 2.355(5) 3 ?
Y1 O3 2.390(3) 3 ?
Y1 O3 2.390(3) 4 ?
Y1 O5 2.436(5) 3_556 ?
Y1 Y1 3.5623(4) 1_554 ?
Y1 La1 3.5623(4) 1_554 ?
Y1 Ca1 3.5623(4) 1_554 ?
Y1 Y1 3.5623(4) 1_556 ?
Y1 Ca1 3.5623(4) 1_556 ?
Y1 La1 3.5623(4) 1_556 ?
B1 O2 1.376(6) . ?
B1 O005 1.382(6) . ?
B1 O3 1.386(6) . ?
B1 Ca3 2.785(5) 4_455 ?
B1 Ca3 2.936(5) 1_556 ?
B1 Y2 3.097(5) 4_455 ?
B1 Ca2 3.097(5) 4_455 ?
B1 La1 3.180(5) 3_445 ?
B1 Ca1 3.180(5) 3_445 ?
O1 Ca1 2.264(5) 1_556 ?
O1 La1 2.264(5) 1_556 ?
O1 Y1 2.264(5) 1_556 ?
O1 Y2 2.339(3) 2_565 ?
O1 Ca2 2.339(3) 2_565 ?
O1 Ca2 2.339(3) . ?
Ca2 O2 2.325(3) 4_556 ?
Ca2 O005 2.358(3) . ?
Ca2 O4 2.369(3) 4_455 ?
Ca2 O4 2.371(3) 4_456 ?
Ca2 O2 2.378(3) 4 ?
Ca2 B1 3.097(5) 4 ?
Ca2 Y2 3.5623(4) 1_556 ?
Ca2 Ca2 3.5623(4) 1_556 ?
Ca2 Y2 3.5623(4) 1_554 ?
Ca2 Ca2 3.5623(4) 1_554 ?
Ca2 Ca3 3.5862(12) 1_556 ?
B2 O5 1.375(8) . ?
B2 O4 1.386(5) . ?
B2 O4 1.386(5) 2 ?
B2 Ca3 3.052(2) 2 ?
O2 Y2 2.325(3) 4_454 ?
O2 Ca2 2.325(3) 4_454 ?
O2 Y2 2.378(3) 4_455 ?
O2 Ca2 2.378(3) 4_455 ?
O2 Ca3 2.484(3) 4_455 ?
Ca3 O3 2.351(3) 1_554 ?
Ca3 O4 2.353(3) . ?
Ca3 O3 2.356(3) . ?
Ca3 O2 2.484(3) 4 ?
Ca3 O005 2.486(3) 4_554 ?
Ca3 O005 2.640(3) 4 ?
Ca3 B1 2.785(5) 4 ?
Ca3 O005 2.863(3) 1_554 ?
Ca3 B1 2.936(5) 1_554 ?
Ca3 O5 2.9540(12) . ?
Ca3 Ca3 3.5623(4) 1_554 ?
Ca3 Ca3 3.5623(4) 1_556 ?
O3 Ca3 2.351(3) 1_556 ?
O3 Y1 2.390(3) 3_445 ?
O3 La1 2.390(3) 3_445 ?
O3 Ca1 2.390(3) 3_445 ?
O005 Ca3 2.486(3) 4_456 ?
O005 Ca3 2.640(3) 4_455 ?
O005 Ca3 2.863(3) 1_556 ?
O5 Ca1 2.355(5) 3_445 ?
O5 La1 2.355(5) 3_445 ?
O5 Y1 2.355(5) 3_445 ?
O5 Ca1 2.436(5) 3_444 ?
O5 La1 2.436(5) 3_444 ?
O5 Y1 2.436(5) 3_444 ?
O5 Ca3 2.9541(12) 2 ?
O4 Y2 2.369(3) 4 ?
O4 Ca2 2.369(3) 4 ?
O4 Ca2 2.371(3) 4_554 ?
O4 Y2 2.371(3) 4_554 ?

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
O1 Y1 O1 104.58(19) . 1_554 ?
O1 Y1 O5 175.12(19) . 3 ?
O1 Y1 O5 80.30(17) 1_554 3 ?
O1 Y1 O3 97.39(8) . 3 ?
O1 Y1 O3 102.22(8) 1_554 3 ?
O5 Y1 O3 81.39(8) 3 3 ?
O1 Y1 O3 97.39(8) . 4 ?
O1 Y1 O3 102.22(8) 1_554 4 ?
O5 Y1 O3 81.39(8) 3 4 ?
O3 Y1 O3 147.10(15) 3 4 ?
O1 Y1 O5 79.06(17) . 3_556 ?
O1 Y1 O5 176.36(18) 1_554 3_556 ?
O5 Y1 O5 96.06(17) 3 3_556 ?
O3 Y1 O5 77.10(8) 3 3_556 ?
O3 Y1 O5 77.10(8) 4 3_556 ?
O1 Y1 Y1 142.05(13) . 1_554 ?
O1 Y1 Y1 37.46(12) 1_554 1_554 ?
O5 Y1 Y1 42.83(12) 3 1_554 ?
O3 Y1 Y1 93.08(8) 3 1_554 ?
O3 Y1 Y1 93.08(8) 4 1_554 ?
O5 Y1 Y1 138.90(11) 3_556 1_554 ?
O1 Y1 La1 142.05(13) . 1_554 ?
O1 Y1 La1 37.46(12) 1_554 1_554 ?
O5 Y1 La1 42.83(12) 3 1_554 ?
O3 Y1 La1 93.08(8) 3 1_554 ?
O3 Y1 La1 93.08(8) 4 1_554 ?
O5 Y1 La1 138.90(11) 3_556 1_554 ?
Y1 Y1 La1 0.0 1_554 1_554 ?
O1 Y1 Ca1 142.05(13) . 1_554 ?
O1 Y1 Ca1 37.46(12) 1_554 1_554 ?
O5 Y1 Ca1 42.83(12) 3 1_554 ?
O3 Y1 Ca1 93.08(8) 3 1_554 ?
O3 Y1 Ca1 93.08(8) 4 1_554 ?
O5 Y1 Ca1 138.90(11) 3_556 1_554 ?
Y1 Y1 Ca1 0.0 1_554 1_554 ?
La1 Y1 Ca1 0.0 1_554 1_554 ?
O1 Y1 Y1 37.95(13) . 1_556 ?
O1 Y1 Y1 142.54(12) 1_554 1_556 ?
O5 Y1 Y1 137.17(12) 3 1_556 ?
O3 Y1 Y1 86.93(8) 3 1_556 ?
O3 Y1 Y1 86.93(8) 4 1_556 ?
O5 Y1 Y1 41.10(11) 3_556 1_556 ?
Y1 Y1 Y1 180.0 1_554 1_556 ?
La1 Y1 Y1 180.0 1_554 1_556 ?
Ca1 Y1 Y1 180.0 1_554 1_556 ?
O1 Y1 Ca1 37.95(13) . 1_556 ?
O1 Y1 Ca1 142.54(12) 1_554 1_556 ?
O5 Y1 Ca1 137.17(12) 3 1_556 ?
O3 Y1 Ca1 86.93(8) 3 1_556 ?
O3 Y1 Ca1 86.93(8) 4 1_556 ?
O5 Y1 Ca1 41.10(11) 3_556 1_556 ?
Y1 Y1 Ca1 180.0 1_554 1_556 ?
La1 Y1 Ca1 180.0 1_554 1_556 ?
Ca1 Y1 Ca1 180.0 1_554 1_556 ?
Y1 Y1 Ca1 0.000(17) 1_556 1_556 ?
O1 Y1 La1 37.95(13) . 1_556 ?
O1 Y1 La1 142.54(12) 1_554 1_556 ?
O5 Y1 La1 137.17(12) 3 1_556 ?
O3 Y1 La1 86.93(8) 3 1_556 ?
O3 Y1 La1 86.93(8) 4 1_556 ?
O5 Y1 La1 41.10(11) 3_556 1_556 ?
Y1 Y1 La1 180.0 1_554 1_556 ?
La1 Y1 La1 180.0 1_554 1_556 ?
Ca1 Y1 La1 180.0 1_554 1_556 ?
Y1 Y1 La1 0.000(17) 1_556 1_556 ?
Ca1 Y1 La1 0.000(17) 1_556 1_556 ?
O2 B1 O005 118.4(4) . . ?
O2 B1 O3 120.5(4) . . ?
O005 B1 O3 121.1(4) . . ?
O2 B1 Ca3 63.0(2) . 4_455 ?
O005 B1 Ca3 69.5(2) . 4_455 ?
O3 B1 Ca3 141.4(3) . 4_455 ?
O2 B1 Ca3 157.6(3) . 1_556 ?
O005 B1 Ca3 73.3(2) . 1_556 ?
O3 B1 Ca3 52.0(2) . 1_556 ?
Ca3 B1 Ca3 137.8(2) 4_455 1_556 ?
O2 B1 Y2 46.9(2) . 4_455 ?
O005 B1 Y2 104.2(3) . 4_455 ?
O3 B1 Y2 115.3(3) . 4_455 ?
Ca3 B1 Y2 94.45(15) 4_455 4_455 ?
Ca3 B1 Y2 113.66(15) 1_556 4_455 ?
O2 B1 Ca2 46.9(2) . 4_455 ?
O005 B1 Ca2 104.2(3) . 4_455 ?
O3 B1 Ca2 115.3(3) . 4_455 ?
Ca3 B1 Ca2 94.45(15) 4_455 4_455 ?
Ca3 B1 Ca2 113.66(15) 1_556 4_455 ?
Y2 B1 Ca2 0.0 4_455 4_455 ?
O2 B1 La1 80.6(3) . 3_445 ?
O005 B1 La1 153.4(3) . 3_445 ?
O3 B1 La1 44.2(2) . 3_445 ?
Ca3 B1 La1 136.82(19) 4_455 3_445 ?
Ca3 B1 La1 82.89(13) 1_556 3_445 ?
Y2 B1 La1 74.48(11) 4_455 3_445 ?
Ca2 B1 La1 74.48(11) 4_455 3_445 ?
O2 B1 Ca1 80.6(3) . 3_445 ?
O005 B1 Ca1 153.4(3) . 3_445 ?
O3 B1 Ca1 44.2(2) . 3_445 ?
Ca3 B1 Ca1 136.82(19) 4_455 3_445 ?
Ca3 B1 Ca1 82.89(13) 1_556 3_445 ?
Y2 B1 Ca1 74.48(11) 4_455 3_445 ?
Ca2 B1 Ca1 74.48(11) 4_455 3_445 ?
La1 B1 Ca1 0.00(3) 3_445 3_445 ?
Y1 O1 Ca1 104.6 . 1_556 ?
Y1 O1 La1 104.6 . 1_556 ?
Ca1 O1 La1 0.0 1_556 1_556 ?
Y1 O1 Y1 104.59(19) . 1_556 ?
Ca1 O1 Y1 0.0 1_556 1_556 ?
La1 O1 Y1 0.0 1_556 1_556 ?
Y1 O1 Y2 112.16(15) . 2_565 ?
Ca1 O1 Y2 113.31(15) 1_556 2_565 ?
La1 O1 Y2 113.31(15) 1_556 2_565 ?
Y1 O1 Y2 113.31(15) 1_556 2_565 ?
Y1 O1 Ca2 112.16(15) . 2_565 ?
Ca1 O1 Ca2 113.31(15) 1_556 2_565 ?
La1 O1 Ca2 113.31(15) 1_556 2_565 ?
Y1 O1 Ca2 113.31(15) 1_556 2_565 ?
Y2 O1 Ca2 0.0 2_565 2_565 ?
Y1 O1 Ca2 112.16(15) . . ?
Ca1 O1 Ca2 113.31(15) 1_556 . ?
La1 O1 Ca2 113.31(15) 1_556 . ?
Y1 O1 Ca2 113.31(15) 1_556 . ?
Y2 O1 Ca2 101.6 2_565 . ?
Ca2 O1 Ca2 101.61(18) 2_565 . ?
O2 Ca2 O1 89.62(14) 4_556 . ?
O2 Ca2 O005 86.12(12) 4_556 . ?
O1 Ca2 O005 175.71(14) . . ?
O2 Ca2 O4 169.26(12) 4_556 4_455 ?
O1 Ca2 O4 101.07(14) . 4_455 ?
O005 Ca2 O4 83.18(11) . 4_455 ?
O2 Ca2 O4 81.56(10) 4_556 4_456 ?
O1 Ca2 O4 99.80(13) . 4_456 ?
O005 Ca2 O4 80.11(11) . 4_456 ?
O4 Ca2 O4 97.46(11) 4_455 4_456 ?
O2 Ca2 O2 98.48(12) 4_556 4 ?
O1 Ca2 O2 90.87(14) . 4 ?
O005 Ca2 O2 89.24(11) . 4 ?
O4 Ca2 O2 80.49(10) 4_455 4 ?
O4 Ca2 O2 169.33(12) 4_456 4 ?
O2 Ca2 B1 75.69(13) 4_556 4 ?
O1 Ca2 B1 80.72(13) . 4 ?
O005 Ca2 B1 97.68(13) . 4 ?
O4 Ca2 B1 104.79(12) 4_455 4 ?
O4 Ca2 B1 157.24(13) 4_456 4 ?
O2 Ca2 B1 24.98(12) 4 4 ?
O2 Ca2 Y2 41.32(8) 4_556 1_556 ?
O1 Ca2 Y2 89.17(13) . 1_556 ?
O005 Ca2 Y2 87.98(8) . 1_556 ?
O4 Ca2 Y2 138.71(7) 4_455 1_556 ?
O4 Ca2 Y2 41.25(7) 4_456 1_556 ?
O2 Ca2 Y2 139.80(8) 4 1_556 ?
B1 Ca2 Y2 116.35(10) 4 1_556 ?
O2 Ca2 Ca2 41.32(8) 4_556 1_556 ?
O1 Ca2 Ca2 89.17(13) . 1_556 ?
O005 Ca2 Ca2 87.98(8) . 1_556 ?
O4 Ca2 Ca2 138.71(7) 4_455 1_556 ?
O4 Ca2 Ca2 41.25(7) 4_456 1_556 ?
O2 Ca2 Ca2 139.80(8) 4 1_556 ?
B1 Ca2 Ca2 116.35(10) 4 1_556 ?
Y2 Ca2 Ca2 0.0 1_556 1_556 ?
O2 Ca2 Y2 138.68(8) 4_556 1_554 ?
O1 Ca2 Y2 90.83(13) . 1_554 ?
O005 Ca2 Y2 92.03(8) . 1_554 ?
O4 Ca2 Y2 41.29(7) 4_455 1_554 ?
O4 Ca2 Y2 138.75(7) 4_456 1_554 ?
O2 Ca2 Y2 40.20(8) 4 1_554 ?
B1 Ca2 Y2 63.65(10) 4 1_554 ?
Y2 Ca2 Y2 180.0 1_556 1_554 ?
Ca2 Ca2 Y2 180.0 1_556 1_554 ?
O2 Ca2 Ca2 138.68(8) 4_556 1_554 ?
O1 Ca2 Ca2 90.83(13) . 1_554 ?
O005 Ca2 Ca2 92.03(8) . 1_554 ?
O4 Ca2 Ca2 41.29(7) 4_455 1_554 ?
O4 Ca2 Ca2 138.75(7) 4_456 1_554 ?
O2 Ca2 Ca2 40.20(8) 4 1_554 ?
B1 Ca2 Ca2 63.65(10) 4 1_554 ?
Y2 Ca2 Ca2 180.0 1_556 1_554 ?
Ca2 Ca2 Ca2 180.0 1_556 1_554 ?
Y2 Ca2 Ca2 0.0 1_554 1_554 ?
O2 Ca2 Ca3 43.50(8) 4_556 1_556 ?
O1 Ca2 Ca3 123.25(10) . 1_556 ?
O005 Ca2 Ca3 52.80(8) . 1_556 ?
O4 Ca2 Ca3 127.06(8) 4_455 1_556 ?
O4 Ca2 Ca3 101.43(8) 4_456 1_556 ?
O2 Ca2 Ca3 72.17(8) 4 1_556 ?
B1 Ca2 Ca3 61.13(10) 4 1_556 ?
Y2 Ca2 Ca3 74.404(19) 1_556 1_556 ?
Ca2 Ca2 Ca3 74.404(19) 1_556 1_556 ?
Y2 Ca2 Ca3 105.597(19) 1_554 1_556 ?
Ca2 Ca2 Ca3 105.597(19) 1_554 1_556 ?
O5 B2 O4 120.4(3) . . ?
O5 B2 O4 120.4(3) . 2 ?
O4 B2 O4 119.1(6) . 2 ?
O5 B2 Ca3 72.81(13) . 2 ?
O4 B2 Ca3 166.7(4) . 2 ?
O4 B2 Ca3 47.62(19) 2 2 ?
B1 O2 Y2 144.2(3) . 4_454 ?
B1 O2 Ca2 144.2(3) . 4_454 ?
Y2 O2 Ca2 0.0 4_454 4_454 ?
B1 O2 Y2 108.2(3) . 4_455 ?
Y2 O2 Y2 98.48(12) 4_454 4_455 ?
Ca2 O2 Y2 98.48(12) 4_454 4_455 ?
B1 O2 Ca2 108.2(3) . 4_455 ?
Y2 O2 Ca2 98.5 4_454 4_455 ?
Ca2 O2 Ca2 98.48(12) 4_454 4_455 ?
Y2 O2 Ca2 0.0 4_455 4_455 ?
B1 O2 Ca3 87.4(3) . 4_455 ?
Y2 O2 Ca3 96.39(12) 4_454 4_455 ?
Ca2 O2 Ca3 96.39(12) 4_454 4_455 ?
Y2 O2 Ca3 125.46(14) 4_455 4_455 ?
Ca2 O2 Ca3 125.46(14) 4_455 4_455 ?
O3 Ca3 O4 102.91(11) 1_554 . ?
O3 Ca3 O3 98.37(12) 1_554 . ?
O4 Ca3 O3 101.81(11) . . ?
O3 Ca3 O2 123.11(11) 1_554 4 ?
O4 Ca3 O2 128.34(12) . 4 ?
O3 Ca3 O2 93.98(10) . 4 ?
O3 Ca3 O005 88.63(11) 1_554 4_554 ?
O4 Ca3 O005 77.89(10) . 4_554 ?
O3 Ca3 O005 172.85(11) . 4_554 ?
O2 Ca3 O005 80.87(10) 4 4_554 ?
O3 Ca3 O005 176.38(11) 1_554 4 ?
O4 Ca3 O005 77.65(10) . 4 ?
O3 Ca3 O005 84.97(11) . 4 ?
O2 Ca3 O005 54.97(10) 4 4 ?
O005 Ca3 O005 88.00(11) 4_554 4 ?
O3 Ca3 B1 147.65(14) 1_554 4 ?
O4 Ca3 B1 98.83(14) . 4 ?
O3 Ca3 B1 100.29(12) . 4 ?
O2 Ca3 B1 29.58(13) 4 4 ?
O005 Ca3 B1 72.79(12) 4_554 4 ?
O005 Ca3 B1 29.36(13) 4 4 ?
O3 Ca3 O005 54.00(10) 1_554 1_554 ?
O4 Ca3 O005 156.90(10) . 1_554 ?
O3 Ca3 O005 83.03(10) . 1_554 ?
O2 Ca3 O005 73.06(10) 4 1_554 ?
O005 Ca3 O005 100.07(8) 4_554 1_554 ?
O005 Ca3 O005 125.44(6) 4 1_554 ?
B1 Ca3 O005 102.52(13) 4 1_554 ?
O3 Ca3 B1 27.67(12) 1_554 1_554 ?
O4 Ca3 B1 129.62(13) . 1_554 ?
O3 Ca3 B1 85.06(12) . 1_554 ?
O2 Ca3 B1 100.27(13) 4 1_554 ?
O005 Ca3 B1 100.69(12) 4_554 1_554 ?
O005 Ca3 B1 152.44(12) 4 1_554 ?
B1 Ca3 B1 129.35(8) 4 1_554 ?
O005 Ca3 B1 27.53(12) 1_554 1_554 ?
O3 Ca3 O5 67.98(13) 1_554 . ?
O4 Ca3 O5 52.20(11) . . ?
O3 Ca3 O5 70.26(12) . . ?
O2 Ca3 O5 162.74(12) 4 . ?
O005 Ca3 O5 114.14(12) 4_554 . ?
O005 Ca3 O5 114.69(12) 4 . ?
B1 Ca3 O5 143.71(14) 4 . ?
O005 Ca3 O5 110.58(11) 1_554 . ?
B1 Ca3 O5 85.74(14) 1_554 . ?
O3 Ca3 Ca3 40.86(8) 1_554 1_554 ?
O4 Ca3 Ca3 90.70(7) . 1_554 ?
O3 Ca3 Ca3 139.23(8) . 1_554 ?
O2 Ca3 Ca3 108.34(7) 4 1_554 ?
O005 Ca3 Ca3 47.78(8) 4_554 1_554 ?
O005 Ca3 Ca3 135.78(7) 4 1_554 ?
B1 Ca3 Ca3 116.07(10) 4 1_554 ?
O005 Ca3 Ca3 72.08(6) 1_554 1_554 ?
B1 Ca3 Ca3 58.16(9) 1_554 1_554 ?
O5 Ca3 Ca3 88.62(10) . 1_554 ?
O3 Ca3 Ca3 139.14(8) 1_554 1_556 ?
O4 Ca3 Ca3 89.31(7) . 1_556 ?
O3 Ca3 Ca3 40.77(8) . 1_556 ?
O2 Ca3 Ca3 71.66(7) 4 1_556 ?
O005 Ca3 Ca3 132.22(8) 4_554 1_556 ?
O005 Ca3 Ca3 44.22(7) 4 1_556 ?
B1 Ca3 Ca3 63.93(10) 4 1_556 ?
O005 Ca3 Ca3 107.92(6) 1_554 1_556 ?
B1 Ca3 Ca3 121.84(9) 1_554 1_556 ?
O5 Ca3 Ca3 91.38(10) . 1_556 ?
Ca3 Ca3 Ca3 180.0 1_554 1_556 ?
B1 O3 Ca3 100.4(3) . 1_556 ?
B1 O3 Ca3 115.4(3) . . ?
Ca3 O3 Ca3 98.37(12) 1_556 . ?
B1 O3 Y1 112.0(3) . 3_445 ?
Ca3 O3 Y1 117.46(13) 1_556 3_445 ?
Ca3 O3 Y1 112.28(13) . 3_445 ?
B1 O3 La1 112.0(3) . 3_445 ?
Ca3 O3 La1 117.46(13) 1_556 3_445 ?
Ca3 O3 La1 112.28(13) . 3_445 ?
Y1 O3 La1 0.00(3) 3_445 3_445 ?
B1 O3 Ca1 112.0(3) . 3_445 ?
Ca3 O3 Ca1 117.46(13) 1_556 3_445 ?
Ca3 O3 Ca1 112.28(13) . 3_445 ?
Y1 O3 Ca1 0.00(3) 3_445 3_445 ?
La1 O3 Ca1 0.00(3) 3_445 3_445 ?
B1 O005 Ca2 138.7(3) . . ?
B1 O005 Ca3 122.0(3) . 4_456 ?
Ca2 O005 Ca3 98.82(11) . 4_456 ?
B1 O005 Ca3 81.1(2) . 4_455 ?
Ca2 O005 Ca3 95.55(11) . 4_455 ?
Ca3 O005 Ca3 88.00(11) 4_456 4_455 ?
B1 O005 Ca3 79.2(3) . 1_556 ?
Ca2 O005 Ca3 86.19(10) . 1_556 ?
Ca3 O005 Ca3 119.66(12) 4_456 1_556 ?
Ca3 O005 Ca3 151.78(12) 4_455 1_556 ?
B2 O5 Ca1 130.3(4) . 3_445 ?
B2 O5 La1 130.3(4) . 3_445 ?
Ca1 O5 La1 0.00(2) 3_445 3_445 ?
B2 O5 Y1 130.3(4) . 3_445 ?
Ca1 O5 Y1 0.0 3_445 3_445 ?
La1 O5 Y1 0.0 3_445 3_445 ?
B2 O5 Ca1 133.6(4) . 3_444 ?
Ca1 O5 Ca1 96.06(16) 3_445 3_444 ?
La1 O5 Ca1 96.06(16) 3_445 3_444 ?
Y1 O5 Ca1 96.06(16) 3_445 3_444 ?
B2 O5 La1 133.6(4) . 3_444 ?
Ca1 O5 La1 96.06(16) 3_445 3_444 ?
La1 O5 La1 96.06(16) 3_445 3_444 ?
Y1 O5 La1 96.06(16) 3_445 3_444 ?
Ca1 O5 La1 0.000(12) 3_444 3_444 ?
B2 O5 Y1 133.6(4) . 3_444 ?
Ca1 O5 Y1 96.1 3_445 3_444 ?
La1 O5 Y1 96.1 3_445 3_444 ?
Y1 O5 Y1 96.06(16) 3_445 3_444 ?
Ca1 O5 Y1 0.0 3_444 3_444 ?
La1 O5 Y1 0.0 3_444 3_444 ?
B2 O5 Ca3 80.80(9) . . ?
Ca1 O5 Ca3 95.19(9) 3_445 . ?
La1 O5 Ca3 95.19(9) 3_445 . ?
Y1 O5 Ca3 95.19(9) 3_445 . ?
Ca1 O5 Ca3 97.05(10) 3_444 . ?
La1 O5 Ca3 97.05(10) 3_444 . ?
Y1 O5 Ca3 97.05(10) 3_444 . ?
B2 O5 Ca3 80.80(9) . 2 ?
Ca1 O5 Ca3 95.19(9) 3_445 2 ?
La1 O5 Ca3 95.19(9) 3_445 2 ?
Y1 O5 Ca3 95.19(9) 3_445 2 ?
Ca1 O5 Ca3 97.05(10) 3_444 2 ?
La1 O5 Ca3 97.05(10) 3_444 2 ?
Y1 O5 Ca3 97.05(10) 3_444 2 ?
Ca3 O5 Ca3 161.49(18) . 2 ?
B2 O4 Ca3 106.6(3) . . ?
B2 O4 Y2 123.6(3) . 4 ?
Ca3 O4 Y2 103.43(12) . 4 ?
B2 O4 Ca2 123.6(3) . 4 ?
Ca3 O4 Ca2 103.43(12) . 4 ?
Y2 O4 Ca2 0.0 4 4 ?
B2 O4 Ca2 120.6(3) . 4_554 ?
Ca3 O4 Ca2 102.35(12) . 4_554 ?
Y2 O4 Ca2 97.5 4 4_554 ?
Ca2 O4 Ca2 97.46(11) 4 4_554 ?
B2 O4 Y2 120.6(3) . 4_554 ?
Ca3 O4 Y2 102.35(12) . 4_554 ?
Y2 O4 Y2 97.46(11) 4 4_554 ?
Ca2 O4 Y2 97.46(11) 4 4_554 ?
Ca2 O4 Y2 0.00(4) 4_554 4_554 ?

_refine_diff_density_max         0.508
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.080


_exptl_crystal_recrystallization_method 'From the Melt'
