# 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_pcobcm
_audit_block_doi                 10.5517/cczt744
_database_code_depnum_ccdc_archive 'CCDC 917976'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C3CE00024A 2013
_audit_update_record             
;
2013-01-04 deposited with the CCDC.	2020-06-25 downloaded from the CCDC.
;
#TrackingRef 'PrCOB.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B3 Ca4 O10 Pr'
_chemical_formula_weight         493.66

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'
Pr Pr -0.2180 2.8214 '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                   8.1772(12)
_cell_length_b                   16.157(2)
_cell_length_c                   3.6286(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.3990(10)
_cell_angle_gamma                90.00
_cell_volume                     469.95(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2097
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      27.49

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             468
_exptl_absorpt_coefficient_mu    7.407
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5887
_exptl_absorpt_correction_T_max  0.6649
_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            2727
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0363
_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         2.52
_diffrn_reflns_theta_max         27.45
_reflns_number_total             1085
_reflns_number_gt                1078
_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     SHELXL
_refine_ls_extinction_coef       0.0051(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.032(12)
_refine_ls_number_reflns         1085
_refine_ls_number_parameters     89
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0153
_refine_ls_R_factor_gt           0.0152
_refine_ls_wR_factor_ref         0.0305
_refine_ls_wR_factor_gt          0.0305
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_restrained_S_all      0.956
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pr1 Pr 0.35930(3) 0.5000 0.15353(4) 0.00844(9) Uani 1 2 d S . .
Ca1 Ca 0.62839(9) 0.31870(5) -0.18394(19) 0.00985(17) Uani 1 1 d . . .
Ca2 Ca 0.00405(9) 0.38629(4) 0.48584(19) 0.00660(17) Uani 1 1 d . . .
O1 O 0.5686(6) 0.5000 -0.2363(14) 0.0139(12) Uani 1 2 d S . .
O5 O 0.3290(3) 0.23041(16) 0.4338(7) 0.0132(6) Uani 1 1 d . . .
O6 O 0.6613(3) 0.16988(16) 0.0449(7) 0.0119(6) Uani 1 1 d . . .
B1 B 0.3146(5) 0.3057(3) 0.2408(12) 0.0073(8) Uani 1 1 d . . .
O3 O 0.8276(3) 0.57392(16) -0.0899(7) 0.0114(6) Uani 1 1 d . . .
O2 O 0.1843(6) 0.5000 0.5679(13) 0.0055(9) Uani 1 2 d S . .
O4 O 0.4554(3) 0.35415(17) 0.2405(8) 0.0111(6) Uani 1 1 d . . .
B2 B 0.7427(7) 0.5000 -0.1379(16) 0.0077(12) Uani 1 2 d S . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pr1 O2 2.271(5) . ?
Pr1 O2 2.316(5) 1_554 ?
Pr1 O1 2.427(5) . ?
Pr1 O4 2.484(3) 2_565 ?
Pr1 O4 2.484(3) . ?
Pr1 O1 2.517(5) 1_556 ?
Pr1 Pr1 3.6286(5) 1_554 ?
Pr1 Pr1 3.6286(5) 1_556 ?
Pr1 Ca2 3.8279(8) 2_565 ?
Pr1 Ca2 3.8279(8) . ?
Pr1 Ca2 3.8603(8) 1_554 ?
Pr1 Ca2 3.8603(8) 2_564 ?
Ca1 O4 2.350(3) 1_554 ?
Ca1 O3 2.358(3) 2_565 ?
Ca1 O4 2.359(3) . ?
Ca1 O5 2.479(3) 4_554 ?
Ca1 O6 2.541(3) . ?
Ca1 O5 2.625(3) 4 ?
Ca1 B1 2.794(4) 4 ?
Ca1 O5 2.935(3) 1_554 ?
Ca1 O1 2.9697(12) . ?
Ca1 B1 2.978(4) 1_554 ?
Ca1 B2 3.0693(19) . ?
Ca1 B1 3.251(4) . ?
Ca2 O2 2.337(3) . ?
Ca2 O5 2.353(3) 4_455 ?
Ca2 O6 2.358(3) 4_456 ?
Ca2 O3 2.381(3) 2_465 ?
Ca2 O3 2.396(3) 2_466 ?
Ca2 O6 2.419(3) 4_455 ?
Ca2 B1 3.135(4) . ?
Ca2 Ca1 3.5997(11) 4_456 ?
Ca2 Ca2 3.6286(5) 1_556 ?
Ca2 Ca2 3.6286(5) 1_554 ?
Ca2 Ca2 3.6743(15) 2_565 ?
Ca2 Ca1 3.6769(11) 1_456 ?
O1 B2 1.397(7) . ?
O1 Pr1 2.517(5) 1_554 ?
O1 Ca1 2.9697(12) 2_565 ?
O5 B1 1.397(5) . ?
O5 Ca2 2.353(3) 4 ?
O5 Ca1 2.479(3) 4_456 ?
O5 Ca1 2.625(3) 4_455 ?
O5 Ca1 2.935(3) 1_556 ?
O6 B1 1.371(5) 4 ?
O6 Ca2 2.358(3) 4_554 ?
O6 Ca2 2.419(3) 4 ?
B1 O6 1.371(5) 4_455 ?
B1 O4 1.392(5) . ?
B1 Ca1 2.794(4) 4_455 ?
B1 Ca1 2.978(4) 1_556 ?
O3 B2 1.375(4) . ?
O3 Ca1 2.358(3) 2_565 ?
O3 Ca2 2.381(3) 2_665 ?
O3 Ca2 2.396(3) 2_664 ?
O2 Pr1 2.316(5) 1_556 ?
O2 Ca2 2.337(3) 2_565 ?
O4 Ca1 2.350(3) 1_556 ?
B2 O3 1.375(4) 2_565 ?
B2 Ca1 3.0692(19) 2_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Pr1 O2 104.56(19) . 1_554 ?
O2 Pr1 O1 174.4(2) . . ?
O2 Pr1 O1 81.04(17) 1_554 . ?
O2 Pr1 O4 98.09(7) . 2_565 ?
O2 Pr1 O4 103.84(7) 1_554 2_565 ?
O1 Pr1 O4 80.34(7) . 2_565 ?
O2 Pr1 O4 98.09(7) . . ?
O2 Pr1 O4 103.84(7) 1_554 . ?
O1 Pr1 O4 80.34(7) . . ?
O4 Pr1 O4 143.07(13) 2_565 . ?
O2 Pr1 O1 79.96(17) . 1_556 ?
O2 Pr1 O1 175.5(2) 1_554 1_556 ?
O1 Pr1 O1 94.44(17) . 1_556 ?
O4 Pr1 O1 75.24(7) 2_565 1_556 ?
O4 Pr1 O1 75.24(7) . 1_556 ?
O2 Pr1 Pr1 141.85(12) . 1_554 ?
O2 Pr1 Pr1 37.29(12) 1_554 1_554 ?
O1 Pr1 Pr1 43.75(12) . 1_554 ?
O4 Pr1 Pr1 93.70(6) 2_565 1_554 ?
O4 Pr1 Pr1 93.70(6) . 1_554 ?
O1 Pr1 Pr1 138.19(11) 1_556 1_554 ?
O2 Pr1 Pr1 38.15(12) . 1_556 ?
O2 Pr1 Pr1 142.71(12) 1_554 1_556 ?
O1 Pr1 Pr1 136.25(12) . 1_556 ?
O4 Pr1 Pr1 86.30(6) 2_565 1_556 ?
O4 Pr1 Pr1 86.30(6) . 1_556 ?
O1 Pr1 Pr1 41.81(11) 1_556 1_556 ?
Pr1 Pr1 Pr1 180.000(17) 1_554 1_556 ?
O2 Pr1 Ca2 34.39(6) . 2_565 ?
O2 Pr1 Ca2 85.37(11) 1_554 2_565 ?
O1 Pr1 Ca2 148.25(5) . 2_565 ?
O4 Pr1 Ca2 75.25(6) 2_565 2_565 ?
O4 Pr1 Ca2 130.99(6) . 2_565 ?
O1 Pr1 Ca2 98.59(10) 1_556 2_565 ?
Pr1 Pr1 Ca2 117.710(11) 1_554 2_565 ?
Pr1 Pr1 Ca2 62.290(11) 1_556 2_565 ?
O2 Pr1 Ca2 34.39(6) . . ?
O2 Pr1 Ca2 85.37(11) 1_554 . ?
O1 Pr1 Ca2 148.25(5) . . ?
O4 Pr1 Ca2 130.99(6) 2_565 . ?
O4 Pr1 Ca2 75.25(6) . . ?
O1 Pr1 Ca2 98.59(10) 1_556 . ?
Pr1 Pr1 Ca2 117.710(11) 1_554 . ?
Pr1 Pr1 Ca2 62.290(11) 1_556 . ?
Ca2 Pr1 Ca2 57.36(2) 2_565 . ?
O2 Pr1 Ca2 85.47(11) . 1_554 ?
O2 Pr1 Ca2 34.11(6) 1_554 1_554 ?
O1 Pr1 Ca2 99.45(10) . 1_554 ?
O4 Pr1 Ca2 135.32(6) 2_565 1_554 ?
O4 Pr1 Ca2 78.94(6) . 1_554 ?
O1 Pr1 Ca2 148.08(5) 1_556 1_554 ?
Pr1 Pr1 Ca2 61.387(12) 1_554 1_554 ?
Pr1 Pr1 Ca2 118.613(13) 1_556 1_554 ?
Ca2 Pr1 Ca2 84.39(2) 2_565 1_554 ?
Ca2 Pr1 Ca2 56.323(13) . 1_554 ?
O2 Pr1 Ca2 85.47(11) . 2_564 ?
O2 Pr1 Ca2 34.11(6) 1_554 2_564 ?
O1 Pr1 Ca2 99.45(10) . 2_564 ?
O4 Pr1 Ca2 78.94(6) 2_565 2_564 ?
O4 Pr1 Ca2 135.32(6) . 2_564 ?
O1 Pr1 Ca2 148.08(5) 1_556 2_564 ?
Pr1 Pr1 Ca2 61.387(12) 1_554 2_564 ?
Pr1 Pr1 Ca2 118.613(13) 1_556 2_564 ?
Ca2 Pr1 Ca2 56.323(13) 2_565 2_564 ?
Ca2 Pr1 Ca2 84.39(2) . 2_564 ?
Ca2 Pr1 Ca2 56.84(2) 1_554 2_564 ?
O4 Ca1 O3 103.10(10) 1_554 2_565 ?
O4 Ca1 O4 100.82(11) 1_554 . ?
O3 Ca1 O4 102.32(10) 2_565 . ?
O4 Ca1 O5 85.95(9) 1_554 4_554 ?
O3 Ca1 O5 78.57(9) 2_565 4_554 ?
O4 Ca1 O5 172.69(10) . 4_554 ?
O4 Ca1 O6 121.83(9) 1_554 . ?
O3 Ca1 O6 128.56(9) 2_565 . ?
O4 Ca1 O6 93.15(10) . . ?
O5 Ca1 O6 80.84(9) 4_554 . ?
O4 Ca1 O5 175.76(9) 1_554 4 ?
O3 Ca1 O5 78.56(9) 2_565 4 ?
O4 Ca1 O5 82.53(9) . 4 ?
O5 Ca1 O5 90.59(9) 4_554 4 ?
O6 Ca1 O5 55.03(8) . 4 ?
O4 Ca1 B1 146.33(12) 1_554 4 ?
O3 Ca1 B1 99.43(12) 2_565 4 ?
O4 Ca1 B1 98.41(11) . 4 ?
O5 Ca1 B1 74.31(11) 4_554 4 ?
O6 Ca1 B1 29.29(10) . 4 ?
O5 Ca1 B1 29.67(10) 4 4 ?
O4 Ca1 O5 53.05(8) 1_554 1_554 ?
O3 Ca1 O5 156.07(8) 2_565 1_554 ?
O4 Ca1 O5 82.80(9) . 1_554 ?
O5 Ca1 O5 99.34(7) 4_554 1_554 ?
O6 Ca1 O5 73.69(8) . 1_554 ?
O5 Ca1 O5 125.37(6) 4 1_554 ?
B1 Ca1 O5 102.94(10) 4 1_554 ?
O4 Ca1 O1 68.91(12) 1_554 . ?
O3 Ca1 O1 51.96(11) 2_565 . ?
O4 Ca1 O1 71.93(12) . . ?
O5 Ca1 O1 113.50(12) 4_554 . ?
O6 Ca1 O1 163.72(12) . . ?
O5 Ca1 O1 114.84(11) 4 . ?
B1 Ca1 O1 144.08(13) 4 . ?
O5 Ca1 O1 109.74(11) 1_554 . ?
O4 Ca1 B1 27.17(11) 1_554 1_554 ?
O3 Ca1 B1 128.92(11) 2_565 1_554 ?
O4 Ca1 B1 85.98(11) . 1_554 ?
O5 Ca1 B1 99.14(10) 4_554 1_554 ?
O6 Ca1 B1 100.56(10) . 1_554 ?
O5 Ca1 B1 152.08(11) 4 1_554 ?
B1 Ca1 B1 129.50(7) 4 1_554 ?
O5 Ca1 B1 27.32(10) 1_554 1_554 ?
O1 Ca1 B1 85.21(13) . 1_554 ?
O4 Ca1 B2 86.51(12) 1_554 . ?
O3 Ca1 B2 25.28(12) 2_565 . ?
O4 Ca1 B2 87.03(12) . . ?
O5 Ca1 B2 96.20(12) 4_554 . ?
O6 Ca1 B2 150.92(12) . . ?
O5 Ca1 B2 96.31(12) 4 . ?
B1 Ca1 B2 121.98(13) 4 . ?
O5 Ca1 B2 134.93(11) 1_554 . ?
O1 Ca1 B2 26.69(14) . . ?
B1 Ca1 B2 108.44(13) 1_554 . ?
O4 Ca1 B1 92.53(10) 1_554 . ?
O3 Ca1 B1 124.51(10) 2_565 . ?
O4 Ca1 B1 22.26(9) . . ?
O5 Ca1 B1 156.39(10) 4_554 . ?
O6 Ca1 B1 80.01(10) . . ?
O5 Ca1 B1 89.67(10) 4 . ?
B1 Ca1 B1 95.00(11) 4 . ?
O5 Ca1 B1 61.94(9) 1_554 . ?
O1 Ca1 B1 87.63(12) . . ?
B1 Ca1 B1 71.11(9) 1_554 . ?
B2 Ca1 B1 107.23(13) . . ?
O2 Ca2 O5 177.12(14) . 4_455 ?
O2 Ca2 O6 88.28(12) . 4_456 ?
O5 Ca2 O6 88.88(10) 4_455 4_456 ?
O2 Ca2 O3 99.03(13) . 2_465 ?
O5 Ca2 O3 83.82(9) 4_455 2_465 ?
O6 Ca2 O3 172.58(10) 4_456 2_465 ?
O2 Ca2 O3 98.73(13) . 2_466 ?
O5 Ca2 O3 80.36(9) 4_455 2_466 ?
O6 Ca2 O3 81.13(9) 4_456 2_466 ?
O3 Ca2 O3 98.86(10) 2_465 2_466 ?
O2 Ca2 O6 88.56(13) . 4_455 ?
O5 Ca2 O6 92.34(9) 4_455 4_455 ?
O6 Ca2 O6 98.85(9) 4_456 4_455 ?
O3 Ca2 O6 80.21(9) 2_465 4_455 ?
O3 Ca2 O6 172.70(10) 2_466 4_455 ?
O2 Ca2 B1 80.61(12) . . ?
O5 Ca2 B1 99.12(10) 4_455 . ?
O6 Ca2 B1 75.50(11) 4_456 . ?
O3 Ca2 B1 104.33(10) 2_465 . ?
O3 Ca2 B1 156.63(11) 2_466 . ?
O6 Ca2 B1 24.51(10) 4_455 . ?
O2 Ca2 Ca1 123.46(10) . 4_456 ?
O5 Ca2 Ca1 54.31(7) 4_455 4_456 ?
O6 Ca2 Ca1 44.72(7) 4_456 4_456 ?
O3 Ca2 Ca1 128.53(7) 2_465 4_456 ?
O3 Ca2 Ca1 101.50(7) 2_466 4_456 ?
O6 Ca2 Ca1 73.91(6) 4_455 4_456 ?
B1 Ca2 Ca1 61.37(8) . 4_456 ?
O2 Ca2 Ca2 89.85(12) . 1_556 ?
O5 Ca2 Ca2 87.71(6) 4_455 1_556 ?
O6 Ca2 Ca2 41.20(6) 4_456 1_556 ?
O3 Ca2 Ca2 139.27(6) 2_465 1_556 ?
O3 Ca2 Ca2 40.41(6) 2_466 1_556 ?
O6 Ca2 Ca2 140.04(6) 4_455 1_556 ?
B1 Ca2 Ca2 116.34(8) . 1_556 ?
Ca1 Ca2 Ca2 73.916(16) 4_456 1_556 ?
O2 Ca2 Ca2 90.15(12) . 1_554 ?
O5 Ca2 Ca2 92.29(6) 4_455 1_554 ?
O6 Ca2 Ca2 138.80(6) 4_456 1_554 ?
O3 Ca2 Ca2 40.73(6) 2_465 1_554 ?
O3 Ca2 Ca2 139.59(6) 2_466 1_554 ?
O6 Ca2 Ca2 39.96(6) 4_455 1_554 ?
B1 Ca2 Ca2 63.66(8) . 1_554 ?
Ca1 Ca2 Ca2 106.084(16) 4_456 1_554 ?
Ca2 Ca2 Ca2 180.00(5) 1_556 1_554 ?
O2 Ca2 Ca2 38.18(9) . 2_565 ?
O5 Ca2 Ca2 143.28(7) 4_455 2_565 ?
O6 Ca2 Ca2 112.63(7) 4_456 2_565 ?
O3 Ca2 Ca2 74.33(6) 2_465 2_565 ?
O3 Ca2 Ca2 74.44(6) 2_466 2_565 ?
O6 Ca2 Ca2 112.04(7) 4_455 2_565 ?
B1 Ca2 Ca2 114.54(8) . 2_565 ?
Ca1 Ca2 Ca2 156.941(16) 4_456 2_565 ?
Ca2 Ca2 Ca2 90.0 1_556 2_565 ?
Ca2 Ca2 Ca2 90.0 1_554 2_565 ?
O2 Ca2 Ca1 137.59(11) . 1_456 ?
O5 Ca2 Ca1 41.73(6) 4_455 1_456 ?
O6 Ca2 Ca1 87.37(7) 4_456 1_456 ?
O3 Ca2 Ca1 88.04(7) 2_465 1_456 ?
O3 Ca2 Ca1 38.97(6) 2_466 1_456 ?
O6 Ca2 Ca1 133.77(7) 4_455 1_456 ?
B1 Ca2 Ca1 138.14(8) . 1_456 ?
Ca1 Ca2 Ca1 79.48(2) 4_456 1_456 ?
Ca2 Ca2 Ca1 60.594(16) 1_556 1_456 ?
Ca2 Ca2 Ca1 119.406(16) 1_554 1_456 ?
Ca2 Ca2 Ca1 107.278(16) 2_565 1_456 ?
B2 O1 Pr1 130.6(4) . . ?
B2 O1 Pr1 134.9(4) . 1_554 ?
Pr1 O1 Pr1 94.44(17) . 1_554 ?
B2 O1 Ca1 80.63(10) . 2_565 ?
Pr1 O1 Ca1 95.09(10) . 2_565 ?
Pr1 O1 Ca1 97.53(10) 1_554 2_565 ?
B2 O1 Ca1 80.63(10) . . ?
Pr1 O1 Ca1 95.09(10) . . ?
Pr1 O1 Ca1 97.53(10) 1_554 . ?
Ca1 O1 Ca1 161.08(19) 2_565 . ?
B1 O5 Ca2 136.7(2) . 4 ?
B1 O5 Ca1 124.1(2) . 4_456 ?
Ca2 O5 Ca1 99.09(9) 4 4_456 ?
B1 O5 Ca1 81.9(2) . 4_455 ?
Ca2 O5 Ca1 95.39(9) 4 4_455 ?
Ca1 O5 Ca1 90.59(9) 4_456 4_455 ?
B1 O5 Ca1 78.1(2) . 1_556 ?
Ca2 O5 Ca1 85.06(8) 4 1_556 ?
Ca1 O5 Ca1 118.27(10) 4_456 1_556 ?
Ca1 O5 Ca1 150.78(10) 4_455 1_556 ?
B1 O6 Ca2 147.6(3) 4 4_554 ?
B1 O6 Ca2 108.4(2) 4 4 ?
Ca2 O6 Ca2 98.85(9) 4_554 4 ?
B1 O6 Ca1 85.6(2) 4 . ?
Ca2 O6 Ca1 94.50(9) 4_554 . ?
Ca2 O6 Ca1 122.37(11) 4 . ?
O6 B1 O4 120.6(4) 4_455 . ?
O6 B1 O5 119.2(3) 4_455 . ?
O4 B1 O5 120.2(3) . . ?
O6 B1 Ca1 65.1(2) 4_455 4_455 ?
O4 B1 Ca1 139.9(3) . 4_455 ?
O5 B1 Ca1 68.5(2) . 4_455 ?
O6 B1 Ca1 156.3(3) 4_455 1_556 ?
O4 B1 Ca1 50.41(18) . 1_556 ?
O5 B1 Ca1 74.6(2) . 1_556 ?
Ca1 B1 Ca1 137.52(16) 4_455 1_556 ?
O6 B1 Ca2 47.06(17) 4_455 . ?
O4 B1 Ca2 118.9(2) . . ?
O5 B1 Ca2 102.2(2) . . ?
Ca1 B1 Ca2 94.11(12) 4_455 . ?
Ca1 B1 Ca2 113.95(13) 1_556 . ?
O6 B1 Ca1 117.5(3) 4_455 . ?
O4 B1 Ca1 39.92(16) . . ?
O5 B1 Ca1 107.3(2) . . ?
Ca1 B1 Ca1 100.38(12) 4_455 . ?
Ca1 B1 Ca1 71.11(9) 1_556 . ?
Ca2 B1 Ca1 150.14(15) . . ?
B2 O3 Ca1 107.7(3) . 2_565 ?
B2 O3 Ca2 123.3(3) . 2_665 ?
Ca1 O3 Ca2 102.11(10) 2_565 2_665 ?
B2 O3 Ca2 120.3(3) . 2_664 ?
Ca1 O3 Ca2 101.31(10) 2_565 2_664 ?
Ca2 O3 Ca2 98.86(10) 2_665 2_664 ?
Pr1 O2 Pr1 104.56(18) . 1_556 ?
Pr1 O2 Ca2 112.31(14) . . ?
Pr1 O2 Ca2 112.13(14) 1_556 . ?
Pr1 O2 Ca2 112.31(14) . 2_565 ?
Pr1 O2 Ca2 112.13(14) 1_556 2_565 ?
Ca2 O2 Ca2 103.64(18) . 2_565 ?
B1 O4 Ca1 102.4(2) . 1_556 ?
B1 O4 Ca1 117.8(2) . . ?
Ca1 O4 Ca1 100.82(11) 1_556 . ?
B1 O4 Pr1 107.0(2) . . ?
Ca1 O4 Pr1 117.63(11) 1_556 . ?
Ca1 O4 Pr1 111.28(11) . . ?
O3 B2 O3 120.5(5) . 2_565 ?
O3 B2 O1 119.7(2) . . ?
O3 B2 O1 119.7(2) 2_565 . ?
O3 B2 Ca1 167.5(3) . . ?
O3 B2 Ca1 47.07(16) 2_565 . ?
O1 B2 Ca1 72.68(10) . . ?
O3 B2 Ca1 47.07(16) . 2_565 ?
O3 B2 Ca1 167.5(3) 2_565 2_565 ?
O1 B2 Ca1 72.68(10) . 2_565 ?
Ca1 B2 Ca1 145.3(2) . 2_565 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.45
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.095


