# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_YCa4O10B3
_database_code_depnum_ccdc_archive 'CCDC 1984492'
loop_
_audit_author_name
_audit_author_address
'Fapeng Yu'
;Shandong University
China
;
_audit_update_record             
;
2020-02-17 deposited with the CCDC.	2020-06-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'B3 O10 Y, 4.0(Ca)'
_chemical_formula_sum            'B3 Ca4 O10 Y'
_chemical_formula_weight         441.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'Cm   '
_symmetry_space_group_name_Hall  'c -2y'

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

_cell_length_a                   8.0641(8)
_cell_length_b                   16.0018(16)
_cell_length_c                   3.5231(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.1660(10)
_cell_angle_gamma                90.00
_cell_volume                     446.02(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1829
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      27.44

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             428
_exptl_absorpt_coefficient_mu    8.881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4704
_exptl_absorpt_correction_T_max  0.6651
_exptl_absorpt_process_details   'APEX2 Software Suite (Bruker,2008)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2509
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0621
_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         2.55
_diffrn_reflns_theta_max         27.48
_reflns_number_total             996
_reflns_number_gt                961
_reflns_threshold_expression     >2sigma(I)

_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-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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     
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.019(8)
_refine_ls_number_reflns         996
_refine_ls_number_parameters     92
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0215
_refine_ls_wR_factor_ref         0.0520
_refine_ls_wR_factor_gt          0.0518
_refine_ls_goodness_of_fit_ref   0.872
_refine_ls_restrained_S_all      0.865
_refine_ls_shift/su_max          0.018
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group




Y1 Y 0.17027(8) 0.5000 0.12531(14) 0.00353(15) Uani 0.8671(12) 2 d SP . .
Ca3 Ca 0.17027(8) 0.5000 0.12531(14) 0.00353(15) Uani 0.1330(12) 2 d SP . .
Ca1 Ca 0.53097(10) 0.38770(5) -0.19906(19) 0.00409(19) Uani 0.9336(7) 1 d P . .
Y2 Y 0.53097(10) 0.38770(5) -0.19906(19) 0.00409(19) Uani 0.0665(6) 1 d P . .
Ca2 Ca -0.08632(11) 0.31859(6) 0.4776(2) 0.0062(2) Uani 1 1 d . . .
O6 O -0.0253(6) 0.5000 0.5259(13) 0.0086(11) Uani 1 2 d S . .
O4 O 0.3445(6) 0.5000 0.7094(14) 0.0064(9) Uani 1 2 d S . .
O3 O 0.3852(4) 0.32586(18) 0.2475(8) 0.0066(6) Uani 1 1 d . . .
O5 O 0.0909(4) 0.35888(19) 0.0569(8) 0.0055(6) Uani 1 1 d . . .
O1 O 0.7028(4) 0.26912(19) -0.1498(8) 0.0077(6) Uani 1 1 d . . .
O2 O 0.7117(4) 0.42557(19) -0.6210(8) 0.0072(7) Uani 1 1 d . . .
B1 B -0.1992(9) 0.5000 0.430(2) 0.0036(13) Uani 1 2 d SU . .
B2 B 0.2257(7) 0.3055(3) 0.0506(14) 0.0051(10) Uani 1 1 d U . .


_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 O4 2.217(5) 1_554 ?
Y1 O4 2.256(5) . ?
Y1 O6 2.311(5) . ?
Y1 O5 2.347(3) . ?
Y1 O5 2.347(3) 2_565 ?
Y1 O6 2.379(5) 1_554 ?
Y1 Ca3 3.5231(4) 1_554 ?
Y1 Y1 3.5231(4) 1_554 ?
Y1 Ca3 3.5231(4) 1_556 ?
Y1 Y1 3.5231(4) 1_556 ?
Y1 Y2 3.7793(10) 2_565 ?
Y1 Ca1 3.7793(10) 2_565 ?
Ca1 O3 2.297(3) 1_554 ?
Ca1 O4 2.325(3) 1_554 ?
Ca1 O1 2.336(3) . ?
Ca1 O2 2.343(3) 1_556 ?
Ca1 O2 2.354(3) . ?
Ca1 O3 2.357(3) . ?
Ca1 B1 3.283(6) 1_654 ?
Ca1 Y2 3.5231(4) 1_556 ?
Ca1 Y2 3.5231(4) 1_554 ?
Ca1 Ca1 3.5231(4) 1_554 ?
Ca1 Ca1 3.5231(4) 1_556 ?
Ca1 Ca2 3.5598(12) 4_554 ?
Ca2 O5 2.340(3) . ?
Ca2 O2 2.342(3) 1_456 ?
Ca2 O5 2.344(3) 1_556 ?
Ca2 O3 2.446(3) 4_455 ?
Ca2 O1 2.471(3) 1_456 ?
Ca2 O1 2.636(3) 1_455 ?
Ca2 B2 2.760(5) 4_455 ?
Ca2 O1 2.818(3) 4_456 ?
Ca2 B2 2.913(5) 1_556 ?
Ca2 O6 2.9437(12) . ?
Ca2 Ca2 3.5231(4) 1_556 ?
Ca2 Ca2 3.5231(4) 1_554 ?
O6 B1 1.377(9) . ?
O6 Ca3 2.379(5) 1_556 ?
O6 Y1 2.379(5) 1_556 ?
O6 Ca2 2.9437(12) 2_565 ?
O4 Ca3 2.217(5) 1_556 ?
O4 Y1 2.217(5) 1_556 ?
O4 Y2 2.325(3) 1_556 ?
O4 Ca1 2.325(3) 1_556 ?
O4 Y2 2.325(3) 2_566 ?
O4 Ca1 2.325(3) 2_566 ?
O3 B2 1.377(6) . ?
O3 Y2 2.297(3) 1_556 ?
O3 Ca1 2.297(3) 1_556 ?
O3 Ca2 2.446(3) 4 ?
O5 B2 1.386(6) . ?
O5 Ca2 2.344(3) 1_554 ?
O1 B2 1.381(6) 4 ?
O1 Ca2 2.471(3) 1_654 ?
O1 Ca2 2.636(3) 1_655 ?
O1 Ca2 2.818(3) 4_554 ?
O2 B1 1.384(5) 1_654 ?
O2 Ca2 2.342(3) 1_654 ?
O2 Y2 2.343(3) 1_554 ?
O2 Ca1 2.343(3) 1_554 ?
B1 O2 1.384(5) 1_456 ?
B1 O2 1.384(5) 2_466 ?
B1 Ca2 3.037(2) 2_565 ?
B1 Ca1 3.283(6) 1_456 ?
B1 Ca1 3.283(6) 2_466 ?
B2 O1 1.381(6) 4_455 ?
B2 Ca2 2.760(5) 4 ?
B2 Ca2 2.913(5) 1_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
O4 Y1 O4 103.92(19) 1_554 . ?
O4 Y1 O6 176.39(19) 1_554 . ?
O4 Y1 O6 79.69(16) . . ?
O4 Y1 O5 97.31(8) 1_554 . ?
O4 Y1 O5 101.72(8) . . ?
O6 Y1 O5 81.83(8) . . ?
O4 Y1 O5 97.31(8) 1_554 2_565 ?
O4 Y1 O5 101.72(8) . 2_565 ?
O6 Y1 O5 81.83(8) . 2_565 ?
O5 Y1 O5 148.40(15) . 2_565 ?
O4 Y1 O6 79.01(16) 1_554 1_554 ?
O4 Y1 O6 177.07(18) . 1_554 ?
O6 Y1 O6 97.38(17) . 1_554 ?
O5 Y1 O6 77.76(8) . 1_554 ?
O5 Y1 O6 77.76(8) 2_565 1_554 ?
O4 Y1 Ca3 38.42(12) 1_554 1_554 ?
O4 Y1 Ca3 142.34(12) . 1_554 ?
O6 Y1 Ca3 137.97(12) . 1_554 ?
O5 Y1 Ca3 87.14(7) . 1_554 ?
O5 Y1 Ca3 87.14(7) 2_565 1_554 ?
O6 Y1 Ca3 40.58(11) 1_554 1_554 ?
O4 Y1 Y1 38.42(12) 1_554 1_554 ?
O4 Y1 Y1 142.34(12) . 1_554 ?
O6 Y1 Y1 137.97(12) . 1_554 ?
O5 Y1 Y1 87.14(7) . 1_554 ?
O5 Y1 Y1 87.14(7) 2_565 1_554 ?
O6 Y1 Y1 40.58(11) 1_554 1_554 ?
Ca3 Y1 Y1 0.0 1_554 1_554 ?
O4 Y1 Ca3 141.58(12) 1_554 1_556 ?
O4 Y1 Ca3 37.66(12) . 1_556 ?
O6 Y1 Ca3 42.03(12) . 1_556 ?
O5 Y1 Ca3 92.86(7) . 1_556 ?
O5 Y1 Ca3 92.86(7) 2_565 1_556 ?
O6 Y1 Ca3 139.42(11) 1_554 1_556 ?
Ca3 Y1 Ca3 180.00(4) 1_554 1_556 ?
Y1 Y1 Ca3 180.00(4) 1_554 1_556 ?
O4 Y1 Y1 141.58(12) 1_554 1_556 ?
O4 Y1 Y1 37.66(12) . 1_556 ?
O6 Y1 Y1 42.03(12) . 1_556 ?
O5 Y1 Y1 92.86(7) . 1_556 ?
O5 Y1 Y1 92.86(7) 2_565 1_556 ?
O6 Y1 Y1 139.42(11) 1_554 1_556 ?
Ca3 Y1 Y1 180.00(4) 1_554 1_556 ?
Y1 Y1 Y1 180.00(4) 1_554 1_556 ?
Ca3 Y1 Y1 0.00(2) 1_556 1_556 ?
O4 Y1 Y2 34.62(7) 1_554 2_565 ?
O4 Y1 Y2 84.04(10) . 2_565 ?
O6 Y1 Y2 147.23(6) . 2_565 ?
O5 Y1 Y2 129.57(8) . 2_565 ?
O5 Y1 Y2 73.86(8) 2_565 2_565 ?
O6 Y1 Y2 98.53(10) 1_554 2_565 ?
Ca3 Y1 Y2 63.165(15) 1_554 2_565 ?
Y1 Y1 Y2 63.165(15) 1_554 2_565 ?
Ca3 Y1 Y2 116.835(14) 1_556 2_565 ?
Y1 Y1 Y2 116.835(14) 1_556 2_565 ?
O4 Y1 Ca1 34.62(7) 1_554 2_565 ?
O4 Y1 Ca1 84.04(10) . 2_565 ?
O6 Y1 Ca1 147.23(6) . 2_565 ?
O5 Y1 Ca1 129.57(8) . 2_565 ?
O5 Y1 Ca1 73.86(8) 2_565 2_565 ?
O6 Y1 Ca1 98.53(10) 1_554 2_565 ?
Ca3 Y1 Ca1 63.165(15) 1_554 2_565 ?
Y1 Y1 Ca1 63.165(15) 1_554 2_565 ?
Ca3 Y1 Ca1 116.835(14) 1_556 2_565 ?
Y1 Y1 Ca1 116.835(14) 1_556 2_565 ?
Y2 Y1 Ca1 0.00(2) 2_565 2_565 ?
O3 Ca1 O4 90.24(13) 1_554 1_554 ?
O3 Ca1 O1 84.94(11) 1_554 . ?
O4 Ca1 O1 175.12(13) 1_554 . ?
O3 Ca1 O2 168.33(11) 1_554 1_556 ?
O4 Ca1 O2 101.39(13) 1_554 1_556 ?
O1 Ca1 O2 83.42(11) . 1_556 ?
O3 Ca1 O2 81.53(10) 1_554 . ?
O4 Ca1 O2 100.17(13) 1_554 . ?
O1 Ca1 O2 79.92(11) . . ?
O2 Ca1 O2 97.19(11) 1_556 . ?
O3 Ca1 O3 98.41(12) 1_554 . ?
O4 Ca1 O3 91.38(14) 1_554 . ?
O1 Ca1 O3 88.55(11) . . ?
O2 Ca1 O3 80.51(10) 1_556 . ?
O2 Ca1 O3 168.45(11) . . ?
O3 Ca1 B1 99.64(14) 1_554 1_654 ?
O4 Ca1 B1 89.00(13) 1_554 1_654 ?
O1 Ca1 B1 92.57(11) . 1_654 ?
O2 Ca1 B1 81.72(15) 1_556 1_654 ?
O2 Ca1 B1 21.27(11) . 1_654 ?
O3 Ca1 B1 161.95(13) . 1_654 ?
O3 Ca1 Y2 138.57(8) 1_554 1_556 ?
O4 Ca1 Y2 90.77(12) 1_554 1_556 ?
O1 Ca1 Y2 92.33(7) . 1_556 ?
O2 Ca1 Y2 41.52(7) 1_556 1_556 ?
O2 Ca1 Y2 138.71(7) . 1_556 ?
O3 Ca1 Y2 40.16(7) . 1_556 ?
B1 Ca1 Y2 121.79(11) 1_654 1_556 ?
O3 Ca1 Y2 41.43(8) 1_554 1_554 ?
O4 Ca1 Y2 89.23(12) 1_554 1_554 ?
O1 Ca1 Y2 87.67(7) . 1_554 ?
O2 Ca1 Y2 138.48(7) 1_556 1_554 ?
O2 Ca1 Y2 41.29(7) . 1_554 ?
O3 Ca1 Y2 139.84(7) . 1_554 ?
B1 Ca1 Y2 58.21(11) 1_654 1_554 ?
Y2 Ca1 Y2 180.00(5) 1_556 1_554 ?
O3 Ca1 Ca1 41.43(8) 1_554 1_554 ?
O4 Ca1 Ca1 89.23(12) 1_554 1_554 ?
O1 Ca1 Ca1 87.67(7) . 1_554 ?
O2 Ca1 Ca1 138.48(7) 1_556 1_554 ?
O2 Ca1 Ca1 41.29(7) . 1_554 ?
O3 Ca1 Ca1 139.84(7) . 1_554 ?
B1 Ca1 Ca1 58.21(11) 1_654 1_554 ?
Y2 Ca1 Ca1 180.00(5) 1_556 1_554 ?
Y2 Ca1 Ca1 0.00(2) 1_554 1_554 ?
O3 Ca1 Ca1 138.57(8) 1_554 1_556 ?
O4 Ca1 Ca1 90.77(12) 1_554 1_556 ?
O1 Ca1 Ca1 92.33(7) . 1_556 ?
O2 Ca1 Ca1 41.52(7) 1_556 1_556 ?
O2 Ca1 Ca1 138.71(7) . 1_556 ?
O3 Ca1 Ca1 40.16(7) . 1_556 ?
B1 Ca1 Ca1 121.79(11) 1_654 1_556 ?
Y2 Ca1 Ca1 0.00(3) 1_556 1_556 ?
Y2 Ca1 Ca1 180.00(5) 1_554 1_556 ?
Ca1 Ca1 Ca1 180.00(5) 1_554 1_556 ?
O3 Ca1 Ca2 42.96(8) 1_554 4_554 ?
O4 Ca1 Ca2 123.20(9) 1_554 4_554 ?
O1 Ca1 Ca2 52.23(8) . 4_554 ?
O2 Ca1 Ca2 126.87(8) 1_556 4_554 ?
O2 Ca1 Ca2 101.26(8) . 4_554 ?
O3 Ca1 Ca2 71.84(8) . 4_554 ?
B1 Ca1 Ca2 122.38(8) 1_654 4_554 ?
Y2 Ca1 Ca2 105.581(19) 1_556 4_554 ?
Y2 Ca1 Ca2 74.419(19) 1_554 4_554 ?
Ca1 Ca1 Ca2 74.419(19) 1_554 4_554 ?
Ca1 Ca1 Ca2 105.581(19) 1_556 4_554 ?
O5 Ca2 O2 101.37(11) . 1_456 ?
O5 Ca2 O5 97.57(12) . 1_556 ?
O2 Ca2 O5 102.54(11) 1_456 1_556 ?
O5 Ca2 O3 94.60(10) . 4_455 ?
O2 Ca2 O3 128.59(12) 1_456 4_455 ?
O5 Ca2 O3 123.43(10) 1_556 4_455 ?
O5 Ca2 O1 172.89(11) . 1_456 ?
O2 Ca2 O1 77.44(10) 1_456 1_456 ?
O5 Ca2 O1 89.53(11) 1_556 1_456 ?
O3 Ca2 O1 80.97(10) 4_455 1_456 ?
O5 Ca2 O1 85.73(10) . 1_455 ?
O2 Ca2 O1 77.18(10) 1_456 1_455 ?
O5 Ca2 O1 176.67(10) 1_556 1_455 ?
O3 Ca2 O1 55.54(10) 4_455 1_455 ?
O1 Ca2 O1 87.17(10) 1_456 1_455 ?
O5 Ca2 B2 101.03(13) . 4_455 ?
O2 Ca2 B2 98.75(14) 1_456 4_455 ?
O5 Ca2 B2 148.24(14) 1_556 4_455 ?
O3 Ca2 B2 29.90(12) 4_455 4_455 ?
O1 Ca2 B2 72.37(13) 1_456 4_455 ?
O1 Ca2 B2 29.54(13) 1_455 4_455 ?
O5 Ca2 O1 83.15(10) . 4_456 ?
O2 Ca2 O1 157.20(10) 1_456 4_456 ?
O5 Ca2 O1 54.66(10) 1_556 4_456 ?
O3 Ca2 O1 72.54(10) 4_455 4_456 ?
O1 Ca2 O1 100.68(8) 1_456 4_456 ?
O1 Ca2 O1 125.60(6) 1_455 4_456 ?
B2 Ca2 O1 102.31(13) 4_455 4_456 ?
O5 Ca2 B2 84.69(12) . 1_556 ?
O2 Ca2 B2 129.64(13) 1_456 1_556 ?
O5 Ca2 B2 28.00(12) 1_556 1_556 ?
O3 Ca2 B2 100.07(13) 4_455 1_556 ?
O1 Ca2 B2 101.51(12) 1_456 1_556 ?
O1 Ca2 B2 152.88(12) 1_455 1_556 ?
B2 Ca2 B2 129.46(8) 4_455 1_556 ?
O1 Ca2 B2 27.83(12) 4_456 1_556 ?
O5 Ca2 O6 69.46(11) . . ?
O2 Ca2 O6 52.50(11) 1_456 . ?
O5 Ca2 O6 67.14(12) 1_556 . ?
O3 Ca2 O6 162.78(11) 4_455 . ?
O1 Ca2 O6 114.19(12) 1_456 . ?
O1 Ca2 O6 114.72(12) 1_455 . ?
B2 Ca2 O6 143.98(14) 4_455 . ?
O1 Ca2 O6 110.50(11) 4_456 . ?
B2 Ca2 O6 85.34(13) 1_556 . ?
O5 Ca2 Ca2 138.74(8) . 1_556 ?
O2 Ca2 Ca2 90.78(7) 1_456 1_556 ?
O5 Ca2 Ca2 41.17(8) 1_556 1_556 ?
O3 Ca2 Ca2 108.25(7) 4_455 1_556 ?
O1 Ca2 Ca2 48.36(7) 1_456 1_556 ?
O1 Ca2 Ca2 135.53(7) 1_455 1_556 ?
B2 Ca2 Ca2 116.01(10) 4_455 1_556 ?
O1 Ca2 Ca2 72.21(6) 4_456 1_556 ?
B2 Ca2 Ca2 58.27(10) 1_556 1_556 ?
O6 Ca2 Ca2 88.54(9) . 1_556 ?
O5 Ca2 Ca2 41.26(8) . 1_554 ?
O2 Ca2 Ca2 89.22(7) 1_456 1_554 ?
O5 Ca2 Ca2 138.83(8) 1_556 1_554 ?
O3 Ca2 Ca2 71.75(7) 4_455 1_554 ?
O1 Ca2 Ca2 131.64(7) 1_456 1_554 ?
O1 Ca2 Ca2 44.47(7) 1_455 1_554 ?
B2 Ca2 Ca2 63.99(10) 4_455 1_554 ?
O1 Ca2 Ca2 107.79(6) 4_456 1_554 ?
B2 Ca2 Ca2 121.73(10) 1_556 1_554 ?
O6 Ca2 Ca2 91.46(9) . 1_554 ?
Ca2 Ca2 Ca2 180.00(6) 1_556 1_554 ?
B1 O6 Y1 129.2(4) . . ?
B1 O6 Ca3 133.4(4) . 1_556 ?
Y1 O6 Ca3 97.38(17) . 1_556 ?
B1 O6 Y1 133.4(4) . 1_556 ?
Y1 O6 Y1 97.38(17) . 1_556 ?
Ca3 O6 Y1 0.000(16) 1_556 1_556 ?
B1 O6 Ca2 80.50(9) . . ?
Y1 O6 Ca2 95.21(9) . . ?
Ca3 O6 Ca2 97.24(9) 1_556 . ?
Y1 O6 Ca2 97.24(9) 1_556 . ?
B1 O6 Ca2 80.50(9) . 2_565 ?
Y1 O6 Ca2 95.21(9) . 2_565 ?
Ca3 O6 Ca2 97.24(9) 1_556 2_565 ?
Y1 O6 Ca2 97.24(9) 1_556 2_565 ?
Ca2 O6 Ca2 160.90(18) . 2_565 ?
Ca3 O4 Y1 0.00(2) 1_556 1_556 ?
Ca3 O4 Y1 103.92(19) 1_556 . ?
Y1 O4 Y1 103.92(19) 1_556 . ?
Ca3 O4 Y2 112.57(14) 1_556 1_556 ?
Y1 O4 Y2 112.57(14) 1_556 1_556 ?
Y1 O4 Y2 113.47(14) . 1_556 ?
Ca3 O4 Ca1 112.57(14) 1_556 1_556 ?
Y1 O4 Ca1 112.57(14) 1_556 1_556 ?
Y1 O4 Ca1 113.47(14) . 1_556 ?
Y2 O4 Ca1 0.00(2) 1_556 1_556 ?
Ca3 O4 Y2 112.57(14) 1_556 2_566 ?
Y1 O4 Y2 112.57(14) 1_556 2_566 ?
Y1 O4 Y2 113.47(14) . 2_566 ?
Y2 O4 Y2 101.21(18) 1_556 2_566 ?
Ca1 O4 Y2 101.21(18) 1_556 2_566 ?
Ca3 O4 Ca1 112.57(14) 1_556 2_566 ?
Y1 O4 Ca1 112.57(14) 1_556 2_566 ?
Y1 O4 Ca1 113.47(14) . 2_566 ?
Y2 O4 Ca1 101.21(18) 1_556 2_566 ?
Ca1 O4 Ca1 101.21(18) 1_556 2_566 ?
Y2 O4 Ca1 0.00(2) 2_566 2_566 ?
B2 O3 Y2 143.5(3) . 1_556 ?
B2 O3 Ca1 143.5(3) . 1_556 ?
Y2 O3 Ca1 0.00(4) 1_556 1_556 ?
B2 O3 Ca1 107.5(3) . . ?
Y2 O3 Ca1 98.41(12) 1_556 . ?
Ca1 O3 Ca1 98.41(12) 1_556 . ?
B2 O3 Ca2 87.8(3) . 4 ?
Y2 O3 Ca2 97.24(11) 1_556 4 ?
Ca1 O3 Ca2 97.24(11) 1_556 4 ?
Ca1 O3 Ca2 126.24(13) . 4 ?
B2 O5 Ca2 114.7(3) . . ?
B2 O5 Ca2 99.5(3) . 1_554 ?
Ca2 O5 Ca2 97.57(12) . 1_554 ?
B2 O5 Y1 113.3(3) . . ?
Ca2 O5 Y1 112.83(12) . . ?
Ca2 O5 Y1 117.54(13) 1_554 . ?
B2 O1 Ca1 139.3(3) 4 . ?
B2 O1 Ca2 120.7(3) 4 1_654 ?
Ca1 O1 Ca2 99.19(11) . 1_654 ?
B2 O1 Ca2 80.2(2) 4 1_655 ?
Ca1 O1 Ca2 95.47(11) . 1_655 ?
Ca2 O1 Ca2 87.17(10) 1_654 1_655 ?
B2 O1 Ca2 79.9(3) 4 4_554 ?
Ca1 O1 Ca2 86.83(10) . 4_554 ?
Ca2 O1 Ca2 120.29(11) 1_654 4_554 ?
Ca2 O1 Ca2 151.80(12) 1_655 4_554 ?
B1 O2 Ca2 106.3(3) 1_654 1_654 ?
B1 O2 Y2 123.7(3) 1_654 1_554 ?
Ca2 O2 Y2 103.74(12) 1_654 1_554 ?
B1 O2 Ca1 123.7(3) 1_654 1_554 ?
Ca2 O2 Ca1 103.74(12) 1_654 1_554 ?
Y2 O2 Ca1 0.00(4) 1_554 1_554 ?
B1 O2 Ca1 120.6(3) 1_654 . ?
Ca2 O2 Ca1 102.48(12) 1_654 . ?
Y2 O2 Ca1 97.19(11) 1_554 . ?
Ca1 O2 Ca1 97.19(11) 1_554 . ?
O6 B1 O2 120.7(3) . 1_456 ?
O6 B1 O2 120.7(3) . 2_466 ?
O2 B1 O2 118.7(6) 1_456 2_466 ?
O6 B1 Ca2 72.93(13) . 2_565 ?
O2 B1 Ca2 166.4(4) 1_456 2_565 ?
O2 B1 Ca2 47.73(19) 2_466 2_565 ?
O6 B1 Ca1 128.6(3) . 1_456 ?
O2 B1 Ca1 38.1(2) 1_456 1_456 ?
O2 B1 Ca1 98.9(4) 2_466 1_456 ?
Ca2 B1 Ca1 135.7(2) 2_565 1_456 ?
O6 B1 Ca1 128.6(3) . 2_466 ?
O2 B1 Ca1 98.9(4) 1_456 2_466 ?
O2 B1 Ca1 38.1(2) 2_466 2_466 ?
Ca2 B1 Ca1 70.69(7) 2_565 2_466 ?
Ca1 B1 Ca1 66.37(14) 1_456 2_466 ?
O3 B2 O1 118.8(4) . 4_455 ?
O3 B2 O5 120.3(4) . . ?
O1 B2 O5 120.9(4) 4_455 . ?
O3 B2 Ca2 62.3(2) . 4 ?
O1 B2 Ca2 70.2(2) 4_455 4 ?
O5 B2 Ca2 141.7(3) . 4 ?
O3 B2 Ca2 158.3(3) . 1_554 ?
O1 B2 Ca2 72.3(2) 4_455 1_554 ?
O5 B2 Ca2 52.5(2) . 1_554 ?
Ca2 B2 Ca2 137.7(2) 4 1_554 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.133
