# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1876796'
_audit_update_record             
;
2018-11-02 deposited with the CCDC.
2018-12-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Al2 K3 O12 P3'
_chemical_formula_weight         456.17

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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

_cell_length_a                   8.671(3)
_cell_length_b                   16.906(5)
_cell_length_c                   8.445(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1238.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1024
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      24.48

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.447
_exptl_crystal_F_000             896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.184
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.089
_exptl_absorpt_coefficient_mu    1.689
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6689
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5396
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         2.640
_diffrn_reflns_theta_max         27.502
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.715
_diffrn_reflns_point_group_measured_fraction_full 0.738
_reflns_number_total             2031
_reflns_number_gt                1776
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.357
_reflns_Friedel_fraction_max     0.404
_reflns_Friedel_fraction_full    0.441

_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0187P)²+1.4037P] 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-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0014(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
 Flack x determined using 419 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.31(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2031
_refine_ls_number_parameters     182
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.0766
_refine_ls_wR_factor_gt          0.0691
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K -0.04366(16) 0.64230(10) 0.0092(2) 0.0237(4) Uani 1 1 d . . . . .
K2 K 0.01311(17) 0.60133(9) 0.4858(2) 0.0243(4) Uani 1 1 d . . . . .
K3 K 0.3252(2) 0.49095(10) 0.7097(2) 0.0359(5) Uani 1 1 d . . . . .
P1 P 0.65993(18) 0.71340(10) 0.3184(2) 0.0127(4) Uani 1 1 d . . . . .
P2 P 0.29656(18) 0.68839(10) 0.8111(2) 0.0144(4) Uani 1 1 d . . . . .
P3 P 0.2394(2) 0.49713(11) 0.2395(3) 0.0170(4) Uani 1 1 d . . . . .
Al1 Al 0.3514(2) 0.66042(11) 0.1758(2) 0.0134(4) Uani 1 1 d . . . . .
Al2 Al 0.6309(2) 0.66881(11) 0.6663(2) 0.0139(4) Uani 1 1 d . . . . .
O1 O 0.5823(5) 0.7068(3) 0.4817(6) 0.0174(10) Uani 1 1 d . . . . .
O2 O 0.5307(5) 0.7044(3) 0.1937(6) 0.0181(11) Uani 1 1 d . . . . .
O3 O 0.7161(5) 0.8001(3) 0.3064(6) 0.0178(10) Uani 1 1 d . . . . .
O4 O 0.3703(5) 0.5599(3) 0.2081(6) 0.0242(12) Uani 1 1 d . . . . .
O5 O 0.7860(5) 0.6550(3) 0.2912(6) 0.0209(11) Uani 1 1 d . . . . .
O6 O 0.2835(5) 0.6904(3) 0.9915(6) 0.0248(12) Uani 1 1 d . . . . .
O7 O 0.0898(5) 0.5275(3) 0.1754(7) 0.0276(12) Uani 1 1 d . . . . .
O8 O 0.2929(6) 0.4246(3) 0.1400(6) 0.0246(12) Uani 1 1 d . . . . .
O9 O 0.2369(6) 0.4764(3) 0.4119(7) 0.0299(13) Uani 1 1 d . . . . .
O10 O 0.1815(6) 0.6340(3) 0.7423(7) 0.0337(14) Uani 1 1 d . . . . .
O11 O 0.4633(5) 0.6644(3) 0.7749(6) 0.0339(15) Uani 1 1 d . . . . .
O12 O 0.2749(5) 0.7740(3) 0.7548(7) 0.0274(13) 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
K1 O7 2.660(5) . ?
K1 O9 2.741(5) 2_564 ?
K1 O5 2.811(5) 1_455 ?
K1 O6 2.955(5) 1_554 ?
K1 O10 2.985(6) 1_554 ?
K1 O12 3.015(5) 3_464 ?
K1 O2 3.093(5) 3_465 ?
K1 O6 3.204(5) 3_464 ?
K1 P2 3.480(2) 1_554 ?
K1 P2 3.593(2) 3_464 ?
K1 P3 3.691(3) 2_564 ?
K1 Al1 3.716(3) . ?
K2 O10 2.669(6) . ?
K2 O5 2.721(5) 1_455 ?
K2 O7 2.847(5) 2_565 ?
K2 O3 2.858(5) 3_465 ?
K2 O9 2.935(6) . ?
K2 O7 2.978(6) . ?
K2 O8 2.988(5) 2_565 ?
K2 O1 3.298(5) 3_465 ?
K2 P3 3.359(3) . ?
K2 P3 3.486(3) 2_565 ?
K2 P1 3.665(2) 3_465 ?
K2 K3 3.792(2) . ?
K3 O9 2.641(6) . ?
K3 O10 2.734(6) . ?
K3 O5 2.737(5) 2_665 ?
K3 O4 2.777(5) 2_665 ?
K3 O11 3.215(6) . ?
K3 P2 3.455(3) . ?
K3 P1 3.577(3) 2_665 ?
K3 P3 3.789(3) 2_665 ?
K3 Al1 3.808(3) 2_665 ?
P1 O5 1.491(4) . ?
P1 O1 1.538(5) . ?
P1 O2 1.545(5) . ?
P1 O3 1.548(4) . ?
P2 O10 1.477(5) . ?
P2 O6 1.529(6) . ?
P2 O11 1.532(5) . ?
P2 O12 1.535(5) . ?
P3 O7 1.496(5) . ?
P3 O9 1.498(6) . ?
P3 O8 1.558(5) . ?
P3 O4 1.576(5) . ?
Al1 O4 1.730(5) . ?
Al1 O2 1.730(5) . ?
Al1 O6 1.739(6) 1_554 ?
Al1 O3 1.743(5) 3_465 ?
Al2 O11 1.720(5) . ?
Al2 O8 1.725(5) 2_665 ?
Al2 O1 1.738(5) . ?
Al2 O12 1.747(5) 3_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
O7 K1 O9 83.68(16) . 2_564 ?
O7 K1 O5 80.62(16) . 1_455 ?
O9 K1 O5 89.35(15) 2_564 1_455 ?
O7 K1 O6 79.03(15) . 1_554 ?
O9 K1 O6 140.67(16) 2_564 1_554 ?
O5 K1 O6 121.74(15) 1_455 1_554 ?
O7 K1 O10 94.57(16) . 1_554 ?
O9 K1 O10 97.99(16) 2_564 1_554 ?
O5 K1 O10 170.77(15) 1_455 1_554 ?
O6 K1 O10 49.24(14) 1_554 1_554 ?
O7 K1 O12 160.98(16) . 3_464 ?
O9 K1 O12 79.12(15) 2_564 3_464 ?
O5 K1 O12 107.08(15) 1_455 3_464 ?
O6 K1 O12 109.62(15) 1_554 3_464 ?
O10 K1 O12 79.94(15) 1_554 3_464 ?
O7 K1 O2 104.76(15) . 3_465 ?
O9 K1 O2 153.17(15) 2_564 3_465 ?
O5 K1 O2 67.57(13) 1_455 3_465 ?
O6 K1 O2 66.07(13) 1_554 3_465 ?
O10 K1 O2 106.48(14) 1_554 3_465 ?
O12 K1 O2 94.27(14) 3_464 3_465 ?
O7 K1 O6 150.67(17) . 3_464 ?
O9 K1 O6 110.27(15) 2_564 3_464 ?
O5 K1 O6 74.11(13) 1_455 3_464 ?
O6 K1 O6 101.75(9) 1_554 3_464 ?
O10 K1 O6 108.20(15) 1_554 3_464 ?
O12 K1 O6 46.26(14) 3_464 3_464 ?
O2 K1 O6 51.76(12) 3_465 3_464 ?
O7 K1 P2 92.77(12) . 1_554 ?
O9 K1 P2 122.57(13) 2_564 1_554 ?
O5 K1 P2 146.69(11) 1_455 1_554 ?
O6 K1 P2 25.87(11) 1_554 1_554 ?
O10 K1 P2 24.93(10) 1_554 1_554 ?
O12 K1 P2 89.70(11) 3_464 1_554 ?
O2 K1 P2 82.98(10) 3_465 1_554 ?
O6 K1 P2 100.17(10) 3_464 1_554 ?
O7 K1 P2 174.03(13) . 3_464 ?
O9 K1 P2 102.01(13) 2_564 3_464 ?
O5 K1 P2 97.53(11) 1_455 3_464 ?
O6 K1 P2 97.32(11) 1_554 3_464 ?
O10 K1 P2 86.45(11) 1_554 3_464 ?
O12 K1 P2 24.95(10) 3_464 3_464 ?
O2 K1 P2 69.35(10) 3_465 3_464 ?
O6 K1 P2 25.16(10) 3_464 3_464 ?
P2 K1 P2 85.68(5) 1_554 3_464 ?
O7 K1 P3 93.44(12) . 2_564 ?
O9 K1 P3 20.98(12) 2_564 2_564 ?
O5 K1 P3 109.28(11) 1_455 2_564 ?
O6 K1 P3 125.88(12) 1_554 2_564 ?
O10 K1 P3 78.73(11) 1_554 2_564 ?
O12 K1 P3 67.68(10) 3_464 2_564 ?
O2 K1 P3 160.41(10) 3_465 2_564 ?
O6 K1 P3 108.66(10) 3_464 2_564 ?
P2 K1 P3 103.66(6) 1_554 2_564 ?
P2 K1 P3 92.53(6) 3_464 2_564 ?
O7 K1 Al1 57.26(11) . . ?
O9 K1 Al1 137.52(13) 2_564 . ?
O5 K1 Al1 99.05(11) 1_455 . ?
O6 K1 Al1 27.30(11) 1_554 . ?
O10 K1 Al1 71.76(11) 1_554 . ?
O12 K1 Al1 135.40(11) 3_464 . ?
O2 K1 Al1 63.12(9) 3_465 . ?
O6 K1 Al1 112.08(10) 3_464 . ?
P2 K1 Al1 51.83(5) 1_554 . ?
P2 K1 Al1 117.78(6) 3_464 . ?
P3 K1 Al1 135.25(6) 2_564 . ?
O10 K2 O5 144.77(17) . 1_455 ?
O10 K2 O7 82.72(17) . 2_565 ?
O5 K2 O7 111.59(15) 1_455 2_565 ?
O10 K2 O3 88.43(17) . 3_465 ?
O5 K2 O3 86.06(14) 1_455 3_465 ?
O7 K2 O3 159.57(14) 2_565 3_465 ?
O10 K2 O9 87.69(16) . . ?
O5 K2 O9 126.17(17) 1_455 . ?
O7 K2 O9 77.07(14) 2_565 . ?
O3 K2 O9 84.23(14) 3_465 . ?
O10 K2 O7 132.73(16) . . ?
O5 K2 O7 76.69(14) 1_455 . ?
O7 K2 O7 104.15(8) 2_565 . ?
O3 K2 O7 68.91(14) 3_465 . ?
O9 K2 O7 50.49(14) . . ?
O10 K2 O8 99.35(16) . 2_565 ?
O5 K2 O8 70.68(14) 1_455 2_565 ?
O7 K2 O8 50.55(12) 2_565 2_565 ?
O3 K2 O8 149.69(13) 3_465 2_565 ?
O9 K2 O8 125.06(14) . 2_565 ?
O7 K2 O8 121.36(14) . 2_565 ?
O10 K2 O1 72.89(14) . 3_465 ?
O5 K2 O1 78.31(13) 1_455 3_465 ?
O7 K2 O1 144.62(15) 2_565 3_465 ?
O3 K2 O1 46.30(12) 3_465 3_465 ?
O9 K2 O1 125.79(14) . 3_465 ?
O7 K2 O1 111.22(14) . 3_465 ?
O8 K2 O1 108.07(13) 2_565 3_465 ?
O10 K2 P3 106.95(13) . . ?
O5 K2 P3 102.92(12) 1_455 . ?
O7 K2 P3 97.48(11) 2_565 . ?
O3 K2 P3 67.52(11) 3_465 . ?
O9 K2 P3 26.45(11) . . ?
O7 K2 P3 26.45(9) . . ?
O8 K2 P3 135.39(11) 2_565 . ?
O1 K2 P3 113.76(10) 3_465 . ?
O10 K2 P3 86.77(14) . 2_565 ?
O5 K2 P3 94.34(11) 1_455 2_565 ?
O7 K2 P3 24.81(10) 2_565 2_565 ?
O3 K2 P3 172.22(12) 3_465 2_565 ?
O9 K2 P3 101.68(11) . 2_565 ?
O7 K2 P3 118.75(11) . 2_565 ?
O8 K2 P3 26.43(9) 2_565 2_565 ?
O1 K2 P3 126.18(10) 3_465 2_565 ?
P3 K2 P3 119.81(5) . 2_565 ?
O10 K2 P1 86.92(13) . 3_465 ?
O5 K2 P1 74.54(11) 1_455 3_465 ?
O7 K2 P1 168.47(13) 2_565 3_465 ?
O3 K2 P1 23.56(9) 3_465 3_465 ?
O9 K2 P1 107.65(12) . 3_465 ?
O7 K2 P1 86.61(11) . 3_465 ?
O8 K2 P1 127.00(10) 2_565 3_465 ?
O1 K2 P1 24.82(9) 3_465 3_465 ?
P3 K2 P1 90.36(6) . 3_465 ?
P3 K2 P1 149.69(7) 2_565 3_465 ?
O10 K2 K3 46.13(12) . . ?
O5 K2 K3 169.06(12) 1_455 . ?
O7 K2 K3 64.32(10) 2_565 . ?
O3 K2 K3 96.41(10) 3_465 . ?
O9 K2 K3 43.96(12) . . ?
O7 K2 K3 94.21(10) . . ?
O8 K2 K3 110.14(11) 2_565 . ?
O1 K2 K3 111.05(10) 3_465 . ?
P3 K2 K3 68.53(6) . . ?
P3 K2 K3 84.66(6) 2_565 . ?
P1 K2 K3 111.41(6) 3_465 . ?
O9 K3 O10 92.62(17) . . ?
O9 K3 O5 93.07(16) . 2_665 ?
O10 K3 O5 127.69(17) . 2_665 ?
O9 K3 O4 104.02(18) . 2_665 ?
O10 K3 O4 135.04(16) . 2_665 ?
O5 K3 O4 93.29(14) 2_665 2_665 ?
O9 K3 O11 110.85(15) . . ?
O10 K3 O11 49.15(14) . . ?
O5 K3 O11 155.57(16) 2_665 . ?
O4 K3 O11 85.92(13) 2_665 . ?
O9 K3 P2 107.75(13) . . ?
O10 K3 P2 24.21(11) . . ?
O5 K3 P2 141.57(12) 2_665 . ?
O4 K3 P2 111.62(11) 2_665 . ?
O11 K3 P2 26.25(9) . . ?
O9 K3 P1 99.50(12) . 2_665 ?
O10 K3 P1 147.65(14) . 2_665 ?
O5 K3 P1 22.70(9) 2_665 2_665 ?
O4 K3 P1 70.63(10) 2_665 2_665 ?
O11 K3 P1 145.45(11) . 2_665 ?
P2 K3 P1 150.72(8) . 2_665 ?
O9 K3 K1 47.26(12) . 2_565 ?
O10 K3 K1 106.34(12) . 2_565 ?
O5 K3 K1 48.62(11) 2_665 2_565 ?
O4 K3 K1 115.69(12) 2_665 2_565 ?
O11 K3 K1 150.77(11) . 2_565 ?
P2 K3 K1 130.47(6) . 2_565 ?
P1 K3 K1 63.68(5) 2_665 2_565 ?
O9 K3 P3 110.91(13) . 2_665 ?
O10 K3 P3 113.61(12) . 2_665 ?
O5 K3 P3 112.48(11) 2_665 2_665 ?
O4 K3 P3 21.45(10) 2_665 2_665 ?
O11 K3 P3 64.47(9) . 2_665 ?
P2 K3 P3 90.22(5) . 2_665 ?
P1 K3 P3 89.92(5) 2_665 2_665 ?
K1 K3 P3 135.61(6) 2_565 2_665 ?
O9 K3 K2 50.50(12) . . ?
O10 K3 K2 44.73(12) . . ?
O5 K3 K2 108.51(11) 2_665 . ?
O4 K3 K2 145.93(14) 2_665 . ?
O11 K3 K2 84.39(9) . . ?
P2 K3 K2 66.22(5) . . ?
P1 K3 K2 128.97(6) 2_665 . ?
K1 K3 K2 66.64(5) 2_565 . ?
P3 K3 K2 135.88(7) 2_665 . ?
O9 K3 Al1 94.55(13) . 2_665 ?
O10 K3 Al1 159.68(13) . 2_665 ?
O5 K3 Al1 70.89(10) 2_665 2_665 ?
O4 K3 Al1 24.67(10) 2_665 2_665 ?
O11 K3 Al1 110.59(10) . 2_665 ?
P2 K3 Al1 136.14(7) . 2_665 ?
P1 K3 Al1 48.98(4) 2_665 2_665 ?
K1 K3 Al1 92.41(6) 2_565 2_665 ?
P3 K3 Al1 46.12(5) 2_665 2_665 ?
K2 K3 Al1 144.96(7) . 2_665 ?
O9 K3 K2 107.56(13) . 2_565 ?
O10 K3 K2 87.29(13) . 2_565 ?
O5 K3 K2 41.80(10) 2_665 2_565 ?
O4 K3 K2 124.84(12) 2_665 2_565 ?
O11 K3 K2 121.43(11) . 2_565 ?
P2 K3 K2 100.20(6) . 2_565 ?
P1 K3 K2 60.49(4) 2_665 2_565 ?
K1 K3 K2 63.61(5) 2_565 2_565 ?
P3 K3 K2 134.63(7) 2_665 2_565 ?
K2 K3 K2 87.69(5) . 2_565 ?
Al1 K3 K2 108.50(6) 2_665 2_565 ?
O5 P1 O1 114.3(3) . . ?
O5 P1 O2 111.2(3) . . ?
O1 P1 O2 106.6(3) . . ?
O5 P1 O3 112.7(3) . . ?
O1 P1 O3 105.3(3) . . ?
O2 P1 O3 106.1(3) . . ?
O5 P1 K3 45.13(18) . 2_664 ?
O1 P1 K3 100.14(18) . 2_664 ?
O2 P1 K3 75.86(17) . 2_664 ?
O3 P1 K3 152.4(2) . 2_664 ?
O5 P1 K2 151.7(2) . 3_565 ?
O1 P1 K2 64.14(17) . 3_565 ?
O2 P1 K2 95.49(18) . 3_565 ?
O3 P1 K2 47.56(18) . 3_565 ?
K3 P1 K2 159.55(6) 2_664 3_565 ?
O5 P1 K1 36.9(2) . 1_655 ?
O1 P1 K1 151.18(18) . 1_655 ?
O2 P1 K1 89.48(19) . 1_655 ?
O3 P1 K1 92.37(19) . 1_655 ?
K3 P1 K1 60.08(5) 2_664 1_655 ?
K2 P1 K1 139.40(6) 3_565 1_655 ?
O5 P1 K2 31.9(2) . 1_655 ?
O1 P1 K2 89.05(17) . 1_655 ?
O2 P1 K2 140.76(18) . 1_655 ?
O3 P1 K2 103.80(17) . 1_655 ?
K3 P1 K2 65.94(5) 2_664 1_655 ?
K2 P1 K2 123.54(7) 3_565 1_655 ?
K1 P1 K2 64.36(5) 1_655 1_655 ?
O10 P2 O6 110.9(3) . . ?
O10 P2 O11 113.2(3) . . ?
O6 P2 O11 105.9(3) . . ?
O10 P2 O12 112.5(3) . . ?
O6 P2 O12 106.2(3) . . ?
O11 P2 O12 107.6(3) . . ?
O10 P2 K3 49.4(2) . . ?
O6 P2 K3 105.9(2) . . ?
O11 P2 K3 68.1(2) . . ?
O12 P2 K3 147.5(2) . . ?
O10 P2 K1 58.4(2) . 1_556 ?
O6 P2 K1 57.52(18) . 1_556 ?
O11 P2 K1 146.8(2) . 1_556 ?
O12 P2 K1 104.8(2) . 1_556 ?
K3 P2 K1 87.92(6) . 1_556 ?
O10 P2 K1 160.1(2) . 3_566 ?
O6 P2 K1 63.0(2) . 3_566 ?
O11 P2 K1 86.5(2) . 3_566 ?
O12 P2 K1 56.0(2) . 3_566 ?
K3 P2 K1 149.01(7) . 3_566 ?
K1 P2 K1 106.35(6) 1_556 3_566 ?
O7 P3 O9 114.8(4) . . ?
O7 P3 O8 109.5(3) . . ?
O9 P3 O8 110.1(3) . . ?
O7 P3 O4 109.4(3) . . ?
O9 P3 O4 109.3(3) . . ?
O8 P3 O4 103.0(3) . . ?
O7 P3 K2 62.4(2) . . ?
O9 P3 K2 60.8(2) . . ?
O8 P3 K2 157.1(2) . . ?
O4 P3 K2 99.89(19) . . ?
O7 P3 K2 53.0(2) . 2_564 ?
O9 P3 K2 118.5(2) . 2_564 ?
O8 P3 K2 58.66(19) . 2_564 ?
O4 P3 K2 132.1(2) . 2_564 ?
K2 P3 K2 105.32(5) . 2_564 ?
O7 P3 K1 92.5(2) . 2_565 ?
O9 P3 K1 40.9(2) . 2_565 ?
O8 P3 K1 88.1(2) . 2_565 ?
O4 P3 K1 149.8(2) . 2_565 ?
K2 P3 K1 71.59(6) . 2_565 ?
K2 P3 K1 77.61(5) 2_564 2_565 ?
O7 P3 K3 145.2(2) . 2_664 ?
O9 P3 K3 95.2(2) . 2_664 ?
O8 P3 K3 73.09(19) . 2_664 ?
O4 P3 K3 40.12(17) . 2_664 ?
K2 P3 K3 126.52(7) . 2_664 ?
K2 P3 K3 127.63(7) 2_564 2_664 ?
K1 P3 K3 122.20(6) 2_565 2_664 ?
O4 Al1 O2 108.8(2) . . ?
O4 Al1 O6 117.4(3) . 1_554 ?
O2 Al1 O6 104.9(3) . 1_554 ?
O4 Al1 O3 109.9(2) . 3_465 ?
O2 Al1 O3 112.6(2) . 3_465 ?
O6 Al1 O3 103.1(3) 1_554 3_465 ?
O4 Al1 K1 93.79(18) . . ?
O2 Al1 K1 153.80(19) . . ?
O6 Al1 K1 51.20(16) 1_554 . ?
O3 Al1 K1 69.58(17) 3_465 . ?
O4 Al1 K1 156.16(18) . 3_565 ?
O2 Al1 K1 55.27(17) . 3_565 ?
O6 Al1 K1 58.98(17) 1_554 3_565 ?
O3 Al1 K1 93.49(16) 3_465 3_565 ?
K1 Al1 K1 98.96(6) . 3_565 ?
O4 Al1 K3 42.07(16) . 2_664 ?
O2 Al1 K3 67.65(16) . 2_664 ?
O6 Al1 K3 120.84(18) 1_554 2_664 ?
O3 Al1 K3 134.84(19) 3_465 2_664 ?
K1 Al1 K3 130.70(7) . 2_664 ?
K1 Al1 K3 116.70(6) 3_565 2_664 ?
O11 Al2 O8 110.6(3) . 2_665 ?
O11 Al2 O1 106.8(2) . . ?
O8 Al2 O1 108.4(3) 2_665 . ?
O11 Al2 O12 113.6(3) . 3_565 ?
O8 Al2 O12 106.7(3) 2_665 3_565 ?
O1 Al2 O12 110.6(3) . 3_565 ?
O11 Al2 K2 158.8(2) . 1_655 ?
O8 Al2 K2 48.98(17) 2_665 1_655 ?
O1 Al2 K2 87.87(17) . 1_655 ?
O12 Al2 K2 73.50(18) 3_565 1_655 ?
P1 O1 Al2 136.4(3) . . ?
P1 O1 K2 91.04(19) . 3_565 ?
Al2 O1 K2 113.5(2) . 3_565 ?
P1 O2 Al1 138.9(3) . . ?
P1 O2 K1 114.3(2) . 3_565 ?
Al1 O2 K1 97.4(2) . 3_565 ?
P1 O3 Al1 128.0(3) . 3_565 ?
P1 O3 K2 108.9(2) . 3_565 ?
Al1 O3 K2 121.8(2) 3_565 3_565 ?
P3 O4 Al1 128.3(3) . . ?
P3 O4 K3 118.4(2) . 2_664 ?
Al1 O4 K3 113.3(2) . 2_664 ?
P1 O5 K2 131.2(3) . 1_655 ?
P1 O5 K3 112.2(2) . 2_664 ?
K2 O5 K3 96.10(15) 1_655 2_664 ?
P1 O5 K1 124.5(3) . 1_655 ?
K2 O5 K1 96.08(14) 1_655 1_655 ?
K3 O5 K1 84.44(14) 2_664 1_655 ?
P2 O6 Al1 149.4(3) . 1_556 ?
P2 O6 K1 96.6(2) . 1_556 ?
Al1 O6 K1 101.5(2) 1_556 1_556 ?
P2 O6 K1 91.8(2) . 3_566 ?
Al1 O6 K1 93.3(2) 1_556 3_566 ?
K1 O6 K1 133.60(16) 1_556 3_566 ?
P3 O7 K1 144.9(3) . . ?
P3 O7 K2 102.2(2) . 2_564 ?
K1 O7 K2 97.18(18) . 2_564 ?
P3 O7 K2 91.1(3) . . ?
K1 O7 K2 93.55(15) . . ?
K2 O7 K2 138.21(19) 2_564 . ?
P3 O8 Al2 139.9(3) . 2_664 ?
P3 O8 K2 94.9(2) . 2_564 ?
Al2 O8 K2 105.2(2) 2_664 2_564 ?
P3 O9 K3 154.2(3) . . ?
P3 O9 K1 118.1(3) . 2_565 ?
K3 O9 K1 87.71(17) . 2_565 ?
P3 O9 K2 92.8(2) . . ?
K3 O9 K2 85.54(16) . . ?
K1 O9 K2 93.38(16) 2_565 . ?
P2 O10 K2 144.9(3) . . ?
P2 O10 K3 106.4(3) . . ?
K2 O10 K3 89.14(16) . . ?
P2 O10 K1 96.6(3) . 1_556 ?
K2 O10 K1 105.35(17) . 1_556 ?
K3 O10 K1 114.56(19) . 1_556 ?
P2 O11 Al2 153.1(4) . . ?
P2 O11 K3 85.6(2) . . ?
Al2 O11 K3 105.2(2) . . ?
P2 O12 Al2 137.9(3) . 3_465 ?
P2 O12 K1 99.1(2) . 3_566 ?
Al2 O12 K1 114.7(2) 3_465 3_566 ?

_refine_diff_density_max         0.513
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.118



####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1876797'
_audit_update_record             
;
2018-11-02 deposited with the CCDC.
2018-12-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Al2 O12 P3 Rb3'
_chemical_formula_weight         595.28

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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -2'

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

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

_cell_length_a                   17.145(6)
_cell_length_b                   8.622(2)
_cell_length_c                   8.796(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1300.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    947
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      24.98

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.041
_exptl_crystal_F_000             1112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    11.806
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5889
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3843
_diffrn_reflns_av_unetI/netI     0.1055
_diffrn_reflns_av_R_equivalents  0.1303
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.376
_diffrn_reflns_theta_max         27.773
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.887
_diffrn_reflns_point_group_measured_fraction_full 0.902
_reflns_number_total             1411
_reflns_number_gt                1061
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.664
_reflns_Friedel_fraction_max     0.760
_reflns_Friedel_fraction_full    0.792

_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0293P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0010(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
 Flack x determined using 292 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.017(17)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1411
_refine_ls_number_parameters     98
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_ref         0.0878
_refine_ls_wR_factor_gt          0.0776
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_restrained_S_all      0.943
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rb1 Rb 0.38482(6) 1.04619(11) 0.73835(15) 0.0227(3) Uani 1 1 d . . . . .
Rb2 Rb 0.500000 0.3551(2) 0.4468(3) 0.0457(6) Uani 1 2 d S T P . .
P1 P 0.500000 0.7655(5) 0.5174(4) 0.0153(8) Uani 1 2 d S T P . .
P2 P 0.70524(16) 0.3295(3) 0.4245(3) 0.0133(5) Uani 1 1 d . . . . .
Al1 Al 0.66739(18) 0.6528(4) 0.5840(3) 0.0136(7) Uani 1 1 d . . . . .
O1 O 0.7897(4) 0.3037(8) 0.4841(9) 0.0224(19) Uani 1 1 d . . . . .
O2 O 0.500000 0.9392(11) 0.5219(13) 0.023(2) Uani 1 2 d S T P . .
O3 O 0.6727(4) 0.4775(10) 0.4936(13) 0.036(2) Uani 1 1 d . . . . .
O4 O 0.7158(4) 0.3631(9) 0.2538(10) 0.034(2) Uani 1 1 d . . . . .
O5 O 0.500000 0.6988(14) 0.3616(13) 0.034(3) Uani 1 2 d S T P . .
O6 O 0.6523(4) 0.1964(9) 0.4534(9) 0.029(2) Uani 1 1 d . . . . .
O7 O 0.5713(4) 0.7034(9) 0.6122(8) 0.0241(18) 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
Rb1 O2 2.894(9) . ?
Rb1 O6 2.891(8) 2_665 ?
Rb1 O6 2.892(8) 4_665 ?
Rb1 O1 3.002(7) 7_465 ?
Rb1 O4 3.004(8) 7_465 ?
Rb1 O5 3.148(10) 2_675 ?
Rb1 O2 3.184(9) 2_675 ?
Rb1 O7 3.245(7) 4_655 ?
Rb1 O1 3.469(7) 5_455 ?
Rb1 P1 3.544(3) 2_675 ?
Rb1 P2 3.648(3) 7_465 ?
Rb1 P1 3.679(3) . ?
Rb2 O6 2.949(8) 4_655 ?
Rb2 O6 2.949(8) . ?
Rb2 O5 3.057(12) . ?
Rb2 O3 3.170(8) . ?
Rb2 O3 3.170(8) 4_655 ?
Rb2 O7 3.227(8) 2_664 ?
Rb2 O7 3.227(8) 3_564 ?
Rb2 P2 3.531(3) . ?
Rb2 P2 3.531(3) 4_655 ?
Rb2 O7 3.554(8) 4_655 ?
Rb2 O7 3.554(8) . ?
Rb2 P1 3.592(5) . ?
P1 O5 1.487(11) . ?
P1 O2 1.498(10) . ?
P1 O7 1.574(7) . ?
P1 O7 1.574(7) 4_655 ?
P2 O6 1.485(8) . ?
P2 O3 1.519(9) . ?
P2 O4 1.540(9) . ?
P2 O1 1.555(8) . ?
Al1 O3 1.710(9) . ?
Al1 O4 1.715(9) 3_565 ?
Al1 O7 1.722(8) . ?
Al1 O1 1.734(8) 8_655 ?

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 Rb1 O6 110.5(3) . 2_665 ?
O2 Rb1 O6 73.9(2) . 4_665 ?
O6 Rb1 O6 147.4(3) 2_665 4_665 ?
O2 Rb1 O1 169.1(2) . 7_465 ?
O6 Rb1 O1 73.8(2) 2_665 7_465 ?
O6 Rb1 O1 108.1(2) 4_665 7_465 ?
O2 Rb1 O4 140.4(2) . 7_465 ?
O6 Rb1 O4 86.9(2) 2_665 7_465 ?
O6 Rb1 O4 73.2(2) 4_665 7_465 ?
O1 Rb1 O4 48.0(2) 7_465 7_465 ?
O2 Rb1 O5 91.2(2) . 2_675 ?
O6 Rb1 O5 114.7(3) 2_665 2_675 ?
O6 Rb1 O5 97.1(3) 4_665 2_675 ?
O1 Rb1 O5 78.0(2) 7_465 2_675 ?
O4 Rb1 O5 114.1(2) 7_465 2_675 ?
O2 Rb1 O2 96.01(8) . 2_675 ?
O6 Rb1 O2 69.7(2) 2_665 2_675 ?
O6 Rb1 O2 142.9(2) 4_665 2_675 ?
O1 Rb1 O2 75.9(2) 7_465 2_675 ?
O4 Rb1 O2 123.5(2) 7_465 2_675 ?
O5 Rb1 O2 46.6(3) 2_675 2_675 ?
O2 Rb1 O7 47.7(2) . 4_655 ?
O6 Rb1 O7 67.4(2) 2_665 4_655 ?
O6 Rb1 O7 99.4(2) 4_665 4_655 ?
O1 Rb1 O7 139.90(19) 7_465 4_655 ?
O4 Rb1 O7 118.4(2) 7_465 4_655 ?
O5 Rb1 O7 127.5(2) 2_675 4_655 ?
O2 Rb1 O7 99.2(2) 2_675 4_655 ?
O2 Rb1 O1 72.8(2) . 5_455 ?
O6 Rb1 O1 83.23(18) 2_665 5_455 ?
O6 Rb1 O1 66.9(2) 4_665 5_455 ?
O1 Rb1 O1 117.9(2) 7_465 5_455 ?
O4 Rb1 O1 74.5(2) 7_465 5_455 ?
O5 Rb1 O1 159.7(2) 2_675 5_455 ?
O2 Rb1 O1 145.1(2) 2_675 5_455 ?
O7 Rb1 O1 48.68(18) 4_655 5_455 ?
O2 Rb1 P1 102.80(17) . 2_675 ?
O6 Rb1 P1 90.06(17) 2_665 2_675 ?
O6 Rb1 P1 121.18(18) 4_665 2_675 ?
O1 Rb1 P1 66.83(15) 7_465 2_675 ?
O4 Rb1 P1 112.75(17) 7_465 2_675 ?
O5 Rb1 P1 24.8(2) 2_675 2_675 ?
O2 Rb1 P1 25.00(18) 2_675 2_675 ?
O7 Rb1 P1 121.66(14) 4_655 2_675 ?
O1 Rb1 P1 169.94(14) 5_455 2_675 ?
O2 Rb1 P2 164.75(18) . 7_465 ?
O6 Rb1 P2 74.52(16) 2_665 7_465 ?
O6 Rb1 P2 94.10(16) 4_665 7_465 ?
O1 Rb1 P2 24.69(15) 7_465 7_465 ?
O4 Rb1 P2 24.39(18) 7_465 7_465 ?
O5 Rb1 P2 99.77(16) 2_675 7_465 ?
O2 Rb1 P2 99.22(15) 2_675 7_465 ?
O7 Rb1 P2 128.07(13) 4_655 7_465 ?
O1 Rb1 P2 93.98(13) 5_455 7_465 ?
P1 Rb1 P2 91.42(7) 2_675 7_465 ?
O2 Rb1 P1 22.55(19) . . ?
O6 Rb1 P1 89.31(17) 2_665 . ?
O6 Rb1 P1 87.42(17) 4_665 . ?
O1 Rb1 P1 162.91(16) 7_465 . ?
O4 Rb1 P1 135.47(17) 7_465 . ?
O5 Rb1 P1 107.74(15) 2_675 . ?
O2 Rb1 P1 96.14(15) 2_675 . ?
O7 Rb1 P1 25.29(13) 4_655 . ?
O1 Rb1 P1 61.02(13) 5_455 . ?
P1 Rb1 P1 111.60(6) 2_675 . ?
P2 Rb1 P1 152.06(6) 7_465 . ?
O6 Rb2 O6 124.7(3) 4_655 . ?
O6 Rb2 O5 117.04(15) 4_655 . ?
O6 Rb2 O5 117.04(15) . . ?
O6 Rb2 O3 168.3(2) 4_655 . ?
O6 Rb2 O3 47.5(2) . . ?
O5 Rb2 O3 73.10(18) . . ?
O6 Rb2 O3 47.5(2) 4_655 4_655 ?
O6 Rb2 O3 168.3(2) . 4_655 ?
O5 Rb2 O3 73.10(18) . 4_655 ?
O3 Rb2 O3 138.2(3) . 4_655 ?
O6 Rb2 O7 67.0(2) 4_655 2_664 ?
O6 Rb2 O7 106.3(2) . 2_664 ?
O5 Rb2 O7 85.9(2) . 2_664 ?
O3 Rb2 O7 121.6(2) . 2_664 ?
O3 Rb2 O7 79.4(2) 4_655 2_664 ?
O6 Rb2 O7 106.3(2) 4_655 3_564 ?
O6 Rb2 O7 67.0(2) . 3_564 ?
O5 Rb2 O7 85.9(2) . 3_564 ?
O3 Rb2 O7 79.4(2) . 3_564 ?
O3 Rb2 O7 121.6(2) 4_655 3_564 ?
O7 Rb2 O7 44.5(3) 2_664 3_564 ?
O6 Rb2 P2 148.71(16) 4_655 . ?
O6 Rb2 P2 24.43(15) . . ?
O5 Rb2 P2 92.69(5) . . ?
O3 Rb2 P2 25.48(16) . . ?
O3 Rb2 P2 163.50(17) 4_655 . ?
O7 Rb2 P2 108.48(14) 2_664 . ?
O7 Rb2 P2 64.01(13) 3_564 . ?
O6 Rb2 P2 24.43(14) 4_655 4_655 ?
O6 Rb2 P2 148.71(16) . 4_655 ?
O5 Rb2 P2 92.69(5) . 4_655 ?
O3 Rb2 P2 163.50(17) . 4_655 ?
O3 Rb2 P2 25.48(16) 4_655 4_655 ?
O7 Rb2 P2 64.01(13) 2_664 4_655 ?
O7 Rb2 P2 108.48(14) 3_564 4_655 ?
P2 Rb2 P2 170.39(10) . 4_655 ?
O6 Rb2 O7 94.55(18) 4_655 4_655 ?
O6 Rb2 O7 133.5(2) . 4_655 ?
O5 Rb2 O7 44.0(2) . 4_655 ?
O3 Rb2 O7 89.26(19) . 4_655 ?
O3 Rb2 O7 49.0(2) 4_655 4_655 ?
O7 Rb2 O7 112.03(18) 2_664 4_655 ?
O7 Rb2 O7 129.48(17) 3_564 4_655 ?
P2 Rb2 O7 114.74(12) . 4_655 ?
P2 Rb2 O7 74.50(12) 4_655 4_655 ?
O6 Rb2 O7 133.5(2) 4_655 . ?
O6 Rb2 O7 94.55(18) . . ?
O5 Rb2 O7 44.0(2) . . ?
O3 Rb2 O7 49.0(2) . . ?
O3 Rb2 O7 89.26(19) 4_655 . ?
O7 Rb2 O7 129.48(17) 2_664 . ?
O7 Rb2 O7 112.03(18) 3_564 . ?
P2 Rb2 O7 74.51(12) . . ?
P2 Rb2 O7 114.74(12) 4_655 . ?
O7 Rb2 O7 40.2(2) 4_655 . ?
O6 Rb2 P1 116.98(15) 4_655 . ?
O6 Rb2 P1 116.98(15) . . ?
O5 Rb2 P1 24.2(2) . . ?
O3 Rb2 P1 69.51(16) . . ?
O3 Rb2 P1 69.51(16) 4_655 . ?
O7 Rb2 P1 108.16(16) 2_664 . ?
O7 Rb2 P1 108.16(16) 3_564 . ?
P2 Rb2 P1 94.09(5) . . ?
P2 Rb2 P1 94.09(5) 4_655 . ?
O7 Rb2 P1 25.44(12) 4_655 . ?
O7 Rb2 P1 25.44(12) . . ?
O5 P1 O2 114.3(7) . . ?
O5 P1 O7 110.9(4) . . ?
O2 P1 O7 109.0(4) . . ?
O5 P1 O7 110.9(4) . 4_655 ?
O2 P1 O7 109.0(4) . 4_655 ?
O7 P1 O7 102.0(6) . 4_655 ?
O5 P1 Rb1 62.5(4) . 3_574 ?
O2 P1 Rb1 63.9(4) . 3_574 ?
O7 P1 Rb1 162.9(3) . 3_574 ?
O7 P1 Rb1 95.2(3) 4_655 3_574 ?
O5 P1 Rb1 62.5(4) . 2_674 ?
O2 P1 Rb1 63.9(4) . 2_674 ?
O7 P1 Rb1 95.2(3) . 2_674 ?
O7 P1 Rb1 162.9(3) 4_655 2_674 ?
Rb1 P1 Rb1 67.72(8) 3_574 2_674 ?
O5 P1 Rb2 57.3(5) . . ?
O2 P1 Rb2 171.6(5) . . ?
O7 P1 Rb2 75.9(3) . . ?
O7 P1 Rb2 75.9(3) 4_655 . ?
Rb1 P1 Rb2 109.36(10) 3_574 . ?
Rb1 P1 Rb2 109.36(10) 2_674 . ?
O5 P1 Rb1 137.9(3) . . ?
O2 P1 Rb1 47.8(3) . . ?
O7 P1 Rb1 111.2(3) . . ?
O7 P1 Rb1 61.8(3) 4_655 . ?
Rb1 P1 Rb1 76.43(6) 3_574 . ?
Rb1 P1 Rb1 111.32(11) 2_674 . ?
Rb2 P1 Rb1 137.67(8) . . ?
O5 P1 Rb1 137.9(3) . 4_655 ?
O2 P1 Rb1 47.8(3) . 4_655 ?
O7 P1 Rb1 61.8(3) . 4_655 ?
O7 P1 Rb1 111.2(3) 4_655 4_655 ?
Rb1 P1 Rb1 111.32(11) 3_574 4_655 ?
Rb1 P1 Rb1 76.43(6) 2_674 4_655 ?
Rb2 P1 Rb1 137.67(8) . 4_655 ?
Rb1 P1 Rb1 64.93(7) . 4_655 ?
O5 P1 Rb2 141.9(5) . 2_665 ?
O2 P1 Rb2 103.9(5) . 2_665 ?
O7 P1 Rb2 53.0(3) . 2_665 ?
O7 P1 Rb2 53.0(3) 4_655 2_665 ?
Rb1 P1 Rb2 142.12(6) 3_574 2_665 ?
Rb1 P1 Rb2 142.12(6) 2_674 2_665 ?
Rb2 P1 Rb2 84.56(9) . 2_665 ?
Rb1 P1 Rb2 70.45(7) . 2_665 ?
Rb1 P1 Rb2 70.45(7) 4_655 2_665 ?
O6 P2 O3 110.9(5) . . ?
O6 P2 O4 112.6(5) . . ?
O3 P2 O4 106.0(5) . . ?
O6 P2 O1 113.6(5) . . ?
O3 P2 O1 109.1(4) . . ?
O4 P2 O1 104.2(4) . . ?
O6 P2 Rb2 55.2(3) . . ?
O3 P2 Rb2 63.9(3) . . ?
O4 P2 Rb2 99.2(3) . . ?
O1 P2 Rb2 156.5(3) . . ?
O6 P2 Rb1 145.1(3) . 7_564 ?
O3 P2 Rb1 104.0(4) . 7_564 ?
O4 P2 Rb1 53.7(3) . 7_564 ?
O1 P2 Rb1 53.7(3) . 7_564 ?
Rb2 P2 Rb1 147.95(9) . 7_564 ?
O6 P2 Rb1 36.6(3) . 2_664 ?
O3 P2 Rb1 135.4(3) . 2_664 ?
O4 P2 Rb1 78.2(3) . 2_664 ?
O1 P2 Rb1 112.8(3) . 2_664 ?
Rb2 P2 Rb1 71.60(6) . 2_664 ?
Rb1 P2 Rb1 112.67(7) 7_564 2_664 ?
O6 P2 Rb1 34.2(3) . 4_645 ?
O3 P2 Rb1 95.5(4) . 4_645 ?
O4 P2 Rb1 146.5(3) . 4_645 ?
O1 P2 Rb1 92.2(3) . 4_645 ?
Rb2 P2 Rb1 67.34(6) . 4_645 ?
Rb1 P2 Rb1 144.65(8) 7_564 4_645 ?
Rb1 P2 Rb1 68.51(5) 2_664 4_645 ?
O3 Al1 O4 108.0(5) . 3_565 ?
O3 Al1 O7 110.0(4) . . ?
O4 Al1 O7 111.0(4) 3_565 . ?
O3 Al1 O1 113.9(5) . 8_655 ?
O4 Al1 O1 107.2(4) 3_565 8_655 ?
O7 Al1 O1 106.8(4) . 8_655 ?
O3 Al1 Rb1 167.8(3) . 4_655 ?
O4 Al1 Rb1 82.7(3) 3_565 4_655 ?
O7 Al1 Rb1 59.5(3) . 4_655 ?
O1 Al1 Rb1 66.9(3) 8_655 4_655 ?
O3 Al1 Rb2 48.5(3) . . ?
O4 Al1 Rb2 123.7(3) 3_565 . ?
O7 Al1 Rb2 61.6(3) . . ?
O1 Al1 Rb2 128.9(3) 8_655 . ?
Rb1 Al1 Rb2 120.81(8) 4_655 . ?
O3 Al1 Rb1 84.6(3) . 5_545 ?
O4 Al1 Rb1 41.2(3) 3_565 5_545 ?
O7 Al1 Rb1 152.2(3) . 5_545 ?
O1 Al1 Rb1 87.1(3) 8_655 5_545 ?
Rb1 Al1 Rb1 107.51(8) 4_655 5_545 ?
Rb2 Al1 Rb1 127.39(8) . 5_545 ?
O3 Al1 Rb1 103.1(4) . 2_674 ?
O4 Al1 Rb1 143.4(3) 3_565 2_674 ?
O7 Al1 Rb1 74.8(3) . 2_674 ?
O1 Al1 Rb1 40.7(3) 8_655 2_674 ?
Rb1 Al1 Rb1 69.18(6) 4_655 2_674 ?
Rb2 Al1 Rb1 91.47(7) . 2_674 ?
Rb1 Al1 Rb1 126.19(8) 5_545 2_674 ?
P2 O1 Al1 132.3(5) . 8_645 ?
P2 O1 Rb1 101.6(3) . 7_564 ?
Al1 O1 Rb1 117.2(4) 8_645 7_564 ?
P2 O1 Rb1 124.7(4) . 5_545 ?
Al1 O1 Rb1 85.8(3) 8_645 5_545 ?
Rb1 O1 Rb1 87.06(17) 7_564 5_545 ?
P1 O2 Rb1 109.6(4) . . ?
P1 O2 Rb1 109.6(4) . 4_655 ?
Rb1 O2 Rb1 86.1(3) . 4_655 ?
P1 O2 Rb1 91.1(4) . 3_574 ?
Rb1 O2 Rb1 94.56(9) . 3_574 ?
Rb1 O2 Rb1 157.8(4) 4_655 3_574 ?
P1 O2 Rb1 91.1(4) . 2_674 ?
Rb1 O2 Rb1 157.8(4) . 2_674 ?
Rb1 O2 Rb1 94.56(9) 4_655 2_674 ?
Rb1 O2 Rb1 76.7(3) 3_574 2_674 ?
P2 O3 Al1 161.4(6) . . ?
P2 O3 Rb2 90.7(4) . . ?
Al1 O3 Rb2 107.7(3) . . ?
P2 O4 Al1 141.0(5) . 3_564 ?
P2 O4 Rb1 101.9(4) . 7_564 ?
Al1 O4 Rb1 116.6(4) 3_564 7_564 ?
P1 O5 Rb2 98.6(6) . . ?
P1 O5 Rb1 92.7(4) . 2_674 ?
Rb2 O5 Rb1 139.61(17) . 2_674 ?
P1 O5 Rb1 92.7(4) . 3_574 ?
Rb2 O5 Rb1 139.61(17) . 3_574 ?
Rb1 O5 Rb1 77.7(3) 2_674 3_574 ?
P2 O6 Rb1 125.6(4) . 2_664 ?
P2 O6 Rb1 129.0(5) . 4_645 ?
Rb1 O6 Rb1 101.2(2) 2_664 4_645 ?
P2 O6 Rb2 100.3(4) . . ?
Rb1 O6 Rb2 97.3(2) 2_664 . ?
Rb1 O6 Rb2 91.7(2) 4_645 . ?
P1 O7 Al1 138.8(5) . . ?
P1 O7 Rb2 104.0(3) . 2_665 ?
Al1 O7 Rb2 117.0(3) . 2_665 ?
P1 O7 Rb1 92.9(3) . 4_655 ?
Al1 O7 Rb1 93.4(3) . 4_655 ?
Rb2 O7 Rb1 85.32(18) 2_665 4_655 ?
P1 O7 Rb2 78.7(3) . . ?
Al1 O7 Rb2 93.2(3) . . ?
Rb2 O7 Rb2 96.37(19) 2_665 . ?
Rb1 O7 Rb2 171.6(2) 4_655 . ?

_refine_diff_density_max         1.675
_refine_diff_density_min         -1.482
_refine_diff_density_rms         0.193



