# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

####################################################################### 
# 
# 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_13
_database_code_depnum_ccdc_archive 'CCDC 1899042'
loop_
_audit_author_name
_audit_author_address
'Ming Wen'
;Harbin Institute of Technology
China
;
_audit_update_record             
;
2019-02-23 deposited with the CCDC.	2019-06-18 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            'Bi2 O12 P3 Pb Rb'
_chemical_formula_weight         995.53

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'
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'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           152
_space_group_name_H-M_alt        'P 31 2 1'
_space_group_name_Hall           'P 31 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'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'

_cell_length_a                   7.191(6)
_cell_length_b                   7.191(6)
_cell_length_c                   6.563(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     293.9(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    552
_cell_measurement_theta_min      3.27
_cell_measurement_theta_max      27.02

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.624
_exptl_crystal_F_000             426
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.134
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.063
_exptl_absorpt_coefficient_mu    48.724
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.2091
_exptl_absorpt_correction_T_max  0.7455
_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            1309
_diffrn_reflns_av_unetI/netI     0.0751
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.271
_diffrn_reflns_theta_max         27.506
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             459
_reflns_number_gt                396
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.645
_reflns_Friedel_fraction_max     0.994
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_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)+(0.0340P)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       0.0045(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
 Flack x determined using 145 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.04(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         459
_refine_ls_number_parameters     37
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0351
_refine_ls_wR_factor_ref         0.0875
_refine_ls_wR_factor_gt          0.0780
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.063
_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
Bi1 Bi 0.000000 0.49601(18) 1.166667 0.0157(4) Uani 0.6667(9) 2 d S T P . .
Pb1 Pb 0.000000 0.49601(18) 1.166667 0.0157(4) Uani 0.3333(9) 2 d S T P . .
Rb11 Rb 0.047(2) 0.028(2) 0.9436(18) 0.004(3) Uiso 0.117(3) 1 d . . P . .
Rb12 Rb 0.038(4) 0.000000 0.833333 0.004(3) Uiso 0.100(6) 2 d S . P . .
P1 P 0.000000 0.4470(12) 0.666667 0.0104(15) Uani 1 2 d S T P . .
O1 O 0.119(3) 0.632(3) 0.821(2) 0.022(4) Uani 1 1 d . . . . .
O2 O -0.149(2) 0.248(2) 0.794(2) 0.019(4) 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
Bi1 O2 2.282(15) 4_567 ?
Bi1 O2 2.282(15) 2_565 ?
Bi1 O1 2.453(17) 6_557 ?
Bi1 O1 2.453(18) . ?
Bi1 O1 2.68(2) 4_457 ?
Bi1 O1 2.68(2) 2_665 ?
Bi1 Rb12 3.29(3) 2 ?
Bi1 Rb11 3.411(15) 4_557 ?
Bi1 Rb11 3.411(15) 2 ?
Bi1 Rb11 3.837(16) 6_557 ?
Bi1 Rb11 3.837(16) . ?
Bi1 Rb12 3.90(3) 2_565 ?
Rb11 Rb12 0.745(12) . ?
Rb11 Rb11 0.78(2) 4_557 ?
Rb11 Rb11 1.49(2) 5_556 ?
Rb11 Rb12 1.513(12) 2 ?
Rb11 Rb11 2.247(6) 3_554 ?
Rb11 Rb11 2.247(6) 2 ?
Rb11 O2 2.78(2) . ?
Rb11 O2 2.83(2) 5_556 ?
Rb11 O2 2.92(2) 4_557 ?
Rb11 O1 2.94(2) 5_666 ?
Rb11 Rb12 2.965(14) 3_554 ?
Rb11 O2 2.97(2) 2 ?
Rb12 Rb12 2.239(11) 2 ?
Rb12 Rb12 2.239(11) 3_554 ?
Rb12 O2 2.74(3) 5_556 ?
Rb12 O2 2.74(3) . ?
Rb12 O1 2.98(3) 5_666 ?
Rb12 O1 2.98(3) 1_545 ?
P1 O2 1.535(15) . ?
P1 O2 1.535(15) 6_556 ?
P1 O1 1.546(17) 6_556 ?
P1 O1 1.546(18) . ?

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 Bi1 O2 86.8(8) 4_567 2_565 ?
O2 Bi1 O1 86.3(6) 4_567 6_557 ?
O2 Bi1 O1 74.8(6) 2_565 6_557 ?
O2 Bi1 O1 74.8(6) 4_567 . ?
O2 Bi1 O1 86.3(6) 2_565 . ?
O1 Bi1 O1 154.0(8) 6_557 . ?
O2 Bi1 O1 162.2(5) 4_567 4_457 ?
O2 Bi1 O1 78.6(5) 2_565 4_457 ?
O1 Bi1 O1 80.2(5) 6_557 4_457 ?
O1 Bi1 O1 113.9(5) . 4_457 ?
O2 Bi1 O1 78.6(5) 4_567 2_665 ?
O2 Bi1 O1 162.2(5) 2_565 2_665 ?
O1 Bi1 O1 113.9(5) 6_557 2_665 ?
O1 Bi1 O1 80.2(5) . 2_665 ?
O1 Bi1 O1 117.6(7) 4_457 2_665 ?
O2 Bi1 Rb12 136.6(4) 4_567 2 ?
O2 Bi1 Rb12 136.6(4) 2_565 2 ?
O1 Bi1 Rb12 103.0(4) 6_557 2 ?
O1 Bi1 Rb12 103.0(4) . 2 ?
O1 Bi1 Rb12 58.8(3) 4_457 2 ?
O1 Bi1 Rb12 58.8(3) 2_665 2 ?
O2 Bi1 Rb11 134.3(5) 4_567 4_557 ?
O2 Bi1 Rb11 136.0(5) 2_565 4_557 ?
O1 Bi1 Rb11 115.6(4) 6_557 4_557 ?
O1 Bi1 Rb11 90.5(4) . 4_557 ?
O1 Bi1 Rb11 62.9(4) 4_457 4_557 ?
O1 Bi1 Rb11 56.2(4) 2_665 4_557 ?
Rb12 Bi1 Rb11 12.6(2) 2 4_557 ?
O2 Bi1 Rb11 136.0(5) 4_567 2 ?
O2 Bi1 Rb11 134.3(5) 2_565 2 ?
O1 Bi1 Rb11 90.5(4) 6_557 2 ?
O1 Bi1 Rb11 115.6(4) . 2 ?
O1 Bi1 Rb11 56.2(4) 4_457 2 ?
O1 Bi1 Rb11 62.9(4) 2_665 2 ?
Rb12 Bi1 Rb11 12.6(2) 2 2 ?
Rb11 Bi1 Rb11 25.2(4) 4_557 2 ?
O2 Bi1 Rb11 132.7(4) 4_567 6_557 ?
O2 Bi1 Rb11 131.4(5) 2_565 6_557 ?
O1 Bi1 Rb11 80.3(4) 6_557 6_557 ?
O1 Bi1 Rb11 125.7(4) . 6_557 ?
O1 Bi1 Rb11 56.3(4) 4_457 6_557 ?
O1 Bi1 Rb11 66.4(4) 2_665 6_557 ?
Rb12 Bi1 Rb11 22.9(2) 2 6_557 ?
Rb11 Bi1 Rb11 35.50(16) 4_557 6_557 ?
Rb11 Bi1 Rb11 10.3(4) 2 6_557 ?
O2 Bi1 Rb11 131.4(5) 4_567 . ?
O2 Bi1 Rb11 132.7(4) 2_565 . ?
O1 Bi1 Rb11 125.7(4) 6_557 . ?
O1 Bi1 Rb11 80.3(4) . . ?
O1 Bi1 Rb11 66.4(4) 4_457 . ?
O1 Bi1 Rb11 56.3(4) 2_665 . ?
Rb12 Bi1 Rb11 22.9(2) 2 . ?
Rb11 Bi1 Rb11 10.3(4) 4_557 . ?
Rb11 Bi1 Rb11 35.50(16) 2 . ?
Rb11 Bi1 Rb11 45.8(4) 6_557 . ?
O2 Bi1 Rb12 43.4(4) 4_567 2_565 ?
O2 Bi1 Rb12 43.4(4) 2_565 2_565 ?
O1 Bi1 Rb12 77.0(4) 6_557 2_565 ?
O1 Bi1 Rb12 77.0(4) . 2_565 ?
O1 Bi1 Rb12 121.2(3) 4_457 2_565 ?
O1 Bi1 Rb12 121.2(3) 2_665 2_565 ?
Rb12 Bi1 Rb12 180.0 2 2_565 ?
Rb11 Bi1 Rb12 167.4(2) 4_557 2_565 ?
Rb11 Bi1 Rb12 167.4(2) 2 2_565 ?
Rb11 Bi1 Rb12 157.1(2) 6_557 2_565 ?
Rb11 Bi1 Rb12 157.1(2) . 2_565 ?
Rb12 Rb11 Rb11 167(3) . 4_557 ?
Rb12 Rb11 Rb11 3(2) . 5_556 ?
Rb11 Rb11 Rb11 164.1(14) 4_557 5_556 ?
Rb12 Rb11 Rb12 164(2) . 2 ?
Rb11 Rb11 Rb12 6.4(15) 4_557 2 ?
Rb11 Rb11 Rb12 161.9(11) 5_556 2 ?
Rb12 Rb11 Rb11 8(2) . 3_554 ?
Rb11 Rb11 Rb11 159(3) 4_557 3_554 ?
Rb11 Rb11 Rb11 5.5(5) 5_556 3_554 ?
Rb12 Rb11 Rb11 158.2(11) 2 3_554 ?
Rb12 Rb11 Rb11 162(2) . 2 ?
Rb11 Rb11 Rb11 10.5(10) 4_557 2 ?
Rb11 Rb11 Rb11 160.2(16) 5_556 2 ?
Rb12 Rb11 Rb11 4.1(11) 2 2 ?
Rb11 Rb11 Rb11 157.3(10) 3_554 2 ?
Rb12 Rb11 O2 79(2) . . ?
Rb11 Rb11 O2 93(2) 4_557 . ?
Rb11 Rb11 O2 76.8(8) 5_556 . ?
Rb12 Rb11 O2 97.2(12) 2 . ?
Rb11 Rb11 O2 71.6(7) 3_554 . ?
Rb11 Rb11 O2 100.3(9) 2 . ?
Rb12 Rb11 O2 75(2) . 5_556 ?
Rb11 Rb11 O2 92.4(11) 4_557 5_556 ?
Rb11 Rb11 O2 72.5(8) 5_556 5_556 ?
Rb12 Rb11 O2 89.5(7) 2 5_556 ?
Rb11 Rb11 O2 69.1(7) 3_554 5_556 ?
Rb11 Rb11 O2 88.2(8) 2 5_556 ?
O2 Rb11 O2 67.9(7) . 5_556 ?
Rb12 Rb11 O2 117(2) . 4_557 ?
Rb11 Rb11 O2 72(2) 4_557 4_557 ?
Rb11 Rb11 O2 119.0(9) 5_556 4_557 ?
Rb12 Rb11 O2 67.8(10) 2 4_557 ?
Rb11 Rb11 O2 124.2(10) 3_554 4_557 ?
Rb11 Rb11 O2 65.0(6) 2 4_557 ?
O2 Rb11 O2 164.2(5) . 4_557 ?
O2 Rb11 O2 114.9(6) 5_556 4_557 ?
Rb12 Rb11 O1 85.6(19) . 5_666 ?
Rb11 Rb11 O1 105.8(5) 4_557 5_666 ?
Rb11 Rb11 O1 87.6(10) 5_556 5_666 ?
Rb12 Rb11 O1 110.1(8) 2 5_666 ?
Rb11 Rb11 O1 89.9(7) 3_554 5_666 ?
Rb11 Rb11 O1 112.3(8) 2 5_666 ?
O2 Rb11 O1 95.3(6) . 5_666 ?
O2 Rb11 O1 156.1(7) 5_556 5_666 ?
O2 Rb11 O1 86.0(6) 4_557 5_666 ?
Rb12 Rb11 Rb12 12(2) . 3_554 ?
Rb11 Rb11 Rb12 157(2) 4_557 3_554 ?
Rb11 Rb11 Rb12 9.1(5) 5_556 3_554 ?
Rb12 Rb11 Rb12 157.6(10) 2 3_554 ?
Rb11 Rb11 Rb12 4.5(5) 3_554 3_554 ?
Rb11 Rb11 Rb12 157.5(9) 2 3_554 ?
O2 Rb11 Rb12 67.7(5) . 3_554 ?
O2 Rb11 Rb12 69.9(6) 5_556 3_554 ?
O2 Rb11 Rb12 128.1(6) 4_557 3_554 ?
O1 Rb11 Rb12 88.3(7) 5_666 3_554 ?
Rb12 Rb11 O2 101.2(14) . 2 ?
Rb11 Rb11 O2 72.4(10) 4_557 2 ?
Rb11 Rb11 O2 100.6(13) 5_556 2 ?
Rb12 Rb11 O2 66.2(11) 2 2 ?
Rb11 Rb11 O2 101.0(8) 3_554 2 ?
Rb11 Rb11 O2 62.5(7) 2 2 ?
O2 Rb11 O2 115.2(5) . 2 ?
O2 Rb11 O2 50.9(6) 5_556 2 ?
O2 Rb11 O2 64.3(6) 4_557 2 ?
O1 Rb11 O2 149.5(7) 5_666 2 ?
Rb12 Rb11 O2 104.3(7) 3_554 2 ?
Rb11 Rb12 Rb11 174(5) . 5_556 ?
Rb11 Rb12 Rb11 6.7(16) . 4_557 ?
Rb11 Rb12 Rb11 168(3) 5_556 4_557 ?
Rb11 Rb12 Rb11 168(3) . 3_554 ?
Rb11 Rb12 Rb11 6.7(16) 5_556 3_554 ?
Rb11 Rb12 Rb11 161(2) 4_557 3_554 ?
Rb11 Rb12 Rb12 10.6(17) . 2 ?
Rb11 Rb12 Rb12 165(3) 5_556 2 ?
Rb11 Rb12 Rb12 5.2(8) 4_557 2 ?
Rb11 Rb12 Rb12 159(2) 3_554 2 ?
Rb11 Rb12 Rb12 165(3) . 3_554 ?
Rb11 Rb12 Rb12 10.6(17) 5_556 3_554 ?
Rb11 Rb12 Rb12 159(2) 4_557 3_554 ?
Rb11 Rb12 Rb12 5.2(8) 3_554 3_554 ?
Rb12 Rb12 Rb12 159(2) 2 3_554 ?
Rb11 Rb12 O2 90(2) . 5_556 ?
Rb11 Rb12 O2 85(2) 5_556 5_556 ?
Rb11 Rb12 O2 83.4(11) 4_557 5_556 ?
Rb11 Rb12 O2 81.4(11) 3_554 5_556 ?
Rb12 Rb12 O2 79.4(6) 2 5_556 ?
Rb12 Rb12 O2 83.2(13) 3_554 5_556 ?
Rb11 Rb12 O2 85(2) . . ?
Rb11 Rb12 O2 90(2) 5_556 . ?
Rb11 Rb12 O2 81.4(11) 4_557 . ?
Rb11 Rb12 O2 83.4(11) 3_554 . ?
Rb12 Rb12 O2 83.2(13) 2 . ?
Rb12 Rb12 O2 79.4(6) 3_554 . ?
O2 Rb12 O2 69.9(9) 5_556 . ?
Rb11 Rb12 Rb11 162(3) . 6_556 ?
Rb11 Rb12 Rb11 13.5(16) 5_556 6_556 ?
Rb11 Rb12 Rb11 158.2(15) 4_557 6_556 ?
Rb11 Rb12 Rb11 9.0(6) 3_554 6_556 ?
Rb12 Rb12 Rb11 158.3(16) 2 6_556 ?
Rb12 Rb12 Rb11 3.8(7) 3_554 6_556 ?
O2 Rb12 Rb11 85.4(6) 5_556 6_556 ?
O2 Rb12 Rb11 77.2(6) . 6_556 ?
Rb11 Rb12 Rb11 13.5(16) . 2 ?
Rb11 Rb12 Rb11 162(3) 5_556 2 ?
Rb11 Rb12 Rb11 9.0(6) 4_557 2 ?
Rb11 Rb12 Rb11 158.2(15) 3_554 2 ?
Rb12 Rb12 Rb11 3.8(7) 2 2 ?
Rb12 Rb12 Rb11 158.3(16) 3_554 2 ?
O2 Rb12 Rb11 77.2(6) 5_556 2 ?
O2 Rb12 Rb11 85.4(6) . 2 ?
Rb11 Rb12 Rb11 158.7(11) 6_556 2 ?
Rb11 Rb12 O1 80.0(18) . 5_666 ?
Rb11 Rb12 O1 104(2) 5_556 5_666 ?
Rb11 Rb12 O1 85.8(9) 4_557 5_666 ?
Rb11 Rb12 O1 106.2(9) 3_554 5_666 ?
Rb12 Rb12 O1 90.5(3) 2 5_666 ?
Rb12 Rb12 O1 103.2(12) 3_554 5_666 ?
O2 Rb12 O1 162.8(7) 5_556 5_666 ?
O2 Rb12 O1 95.3(5) . 5_666 ?
Rb11 Rb12 O1 100.1(5) 6_556 5_666 ?
Rb11 Rb12 O1 93.4(5) 2 5_666 ?
Rb11 Rb12 O1 103.9(19) . 1_545 ?
Rb11 Rb12 O1 80.0(18) 5_556 1_545 ?
Rb11 Rb12 O1 106.2(9) 4_557 1_545 ?
Rb11 Rb12 O1 85.8(9) 3_554 1_545 ?
Rb12 Rb12 O1 103.2(12) 2 1_545 ?
Rb12 Rb12 O1 90.5(3) 3_554 1_545 ?
O2 Rb12 O1 95.3(5) 5_556 1_545 ?
O2 Rb12 O1 162.8(7) . 1_545 ?
Rb11 Rb12 O1 93.4(5) 6_556 1_545 ?
Rb11 Rb12 O1 100.1(5) 2 1_545 ?
O1 Rb12 O1 100.6(9) 5_666 1_545 ?
O2 P1 O2 108.8(13) . 6_556 ?
O2 P1 O1 113.8(8) . 6_556 ?
O2 P1 O1 106.1(10) 6_556 6_556 ?
O2 P1 O1 106.1(10) . . ?
O2 P1 O1 113.8(8) 6_556 . ?
O1 P1 O1 108.3(13) 6_556 . ?
O2 P1 Rb11 52.0(7) . 5_556 ?
O2 P1 Rb11 57.2(7) 6_556 5_556 ?
O1 P1 Rb11 131.8(7) 6_556 5_556 ?
O1 P1 Rb11 119.8(7) . 5_556 ?
O2 P1 Rb11 57.2(7) . 3_554 ?
O2 P1 Rb11 52.0(7) 6_556 3_554 ?
O1 P1 Rb11 119.8(7) 6_556 3_554 ?
O1 P1 Rb11 131.8(7) . 3_554 ?
Rb11 P1 Rb11 12.7(4) 5_556 3_554 ?
O2 P1 Rb12 47.3(7) . . ?
O2 P1 Rb12 64.8(8) 6_556 . ?
O1 P1 Rb12 142.2(7) 6_556 . ?
O1 P1 Rb12 108.7(6) . . ?
Rb11 P1 Rb12 12.15(19) 5_556 . ?
Rb11 P1 Rb12 24.8(2) 3_554 . ?
O2 P1 Rb12 64.8(8) . 3_554 ?
O2 P1 Rb12 47.3(7) 6_556 3_554 ?
O1 P1 Rb12 108.7(6) 6_556 3_554 ?
O1 P1 Rb12 142.2(7) . 3_554 ?
Rb11 P1 Rb12 24.8(2) 5_556 3_554 ?
Rb11 P1 Rb12 12.15(19) 3_554 3_554 ?
Rb12 P1 Rb12 36.94(10) . 3_554 ?
O2 P1 Rb11 73.5(7) . 6_556 ?
O2 P1 Rb11 43.7(7) 6_556 6_556 ?
O1 P1 Rb11 98.4(7) 6_556 6_556 ?
O1 P1 Rb11 150.2(7) . 6_556 ?
Rb11 P1 Rb11 36.36(13) 5_556 6_556 ?
Rb11 P1 Rb11 23.8(4) 3_554 6_556 ?
Rb12 P1 Rb11 48.5(2) . 6_556 ?
Rb12 P1 Rb11 11.7(2) 3_554 6_556 ?
O2 P1 Rb11 43.7(7) . . ?
O2 P1 Rb11 73.5(7) 6_556 . ?
O1 P1 Rb11 150.2(7) 6_556 . ?
O1 P1 Rb11 98.4(7) . . ?
Rb11 P1 Rb11 23.8(4) 5_556 . ?
Rb11 P1 Rb11 36.36(13) 3_554 . ?
Rb12 P1 Rb11 11.7(2) . . ?
Rb12 P1 Rb11 48.5(2) 3_554 . ?
Rb11 P1 Rb11 60.1(4) 6_556 . ?
O2 P1 Rb11 123.0(7) . 5_566 ?
O2 P1 Rb11 127.8(7) 6_556 5_566 ?
O1 P1 Rb11 59.9(7) 6_556 5_566 ?
O1 P1 Rb11 48.5(7) . 5_566 ?
Rb11 P1 Rb11 167.6(4) 5_556 5_566 ?
Rb11 P1 Rb11 179.62(6) 3_554 5_566 ?
Rb12 P1 Rb11 155.56(19) . 5_566 ?
Rb12 P1 Rb11 167.48(18) 3_554 5_566 ?
Rb11 P1 Rb11 155.9(4) 6_556 5_566 ?
Rb11 P1 Rb11 144.02(14) . 5_566 ?
O2 P1 Rb11 127.8(7) . 3_564 ?
O2 P1 Rb11 123.0(7) 6_556 3_564 ?
O1 P1 Rb11 48.5(7) 6_556 3_564 ?
O1 P1 Rb11 59.9(7) . 3_564 ?
Rb11 P1 Rb11 179.62(6) 5_556 3_564 ?
Rb11 P1 Rb11 167.6(4) 3_554 3_564 ?
Rb12 P1 Rb11 167.48(18) . 3_564 ?
Rb12 P1 Rb11 155.56(19) 3_554 3_564 ?
Rb11 P1 Rb11 144.02(14) 6_556 3_564 ?
Rb11 P1 Rb11 155.9(4) . 3_564 ?
Rb11 P1 Rb11 12.0(4) 5_566 3_564 ?
P1 O1 Bi1 109.1(10) . . ?
P1 O1 Bi1 136.3(9) . 3_564 ?
Bi1 O1 Bi1 110.2(6) . 3_564 ?
P1 O1 Rb11 108.3(8) . 5_566 ?
Bi1 O1 Rb11 110.6(6) . 5_566 ?
Bi1 O1 Rb11 74.6(6) 3_564 5_566 ?
P1 O1 Rb12 120.9(9) . 1_565 ?
Bi1 O1 Rb12 98.3(5) . 1_565 ?
Bi1 O1 Rb12 70.9(5) 3_564 1_565 ?
Rb11 O1 Rb12 14.5(3) 5_566 1_565 ?
P1 O1 Rb11 131.1(9) . 1_565 ?
Bi1 O1 Rb11 86.7(5) . 1_565 ?
Bi1 O1 Rb11 69.7(5) 3_564 1_565 ?
Rb11 O1 Rb11 27.3(5) 5_566 1_565 ?
Rb12 O1 Rb11 12.9(2) 1_565 1_565 ?
P1 O1 Rb11 95.8(7) . 3_564 ?
Bi1 O1 Rb11 120.6(6) . 3_564 ?
Bi1 O1 Rb11 80.2(6) 3_564 3_564 ?
Rb11 O1 Rb11 13.4(4) 5_566 3_564 ?
Rb12 O1 Rb11 27.8(3) 1_565 3_564 ?
Rb11 O1 Rb11 40.6(3) 1_565 3_564 ?
P1 O2 Bi1 141.1(9) . 3_454 ?
P1 O2 Rb12 108.4(8) . . ?
Bi1 O2 Rb12 101.7(6) 3_454 . ?
P1 O2 Rb11 113.9(8) . . ?
Bi1 O2 Rb11 101.7(6) 3_454 . ?
Rb12 O2 Rb11 15.5(3) . . ?
P1 O2 Rb11 102.7(8) . 5_556 ?
Bi1 O2 Rb11 100.0(6) 3_454 5_556 ?
Rb12 O2 Rb11 15.3(3) . 5_556 ?
Rb11 O2 Rb11 30.8(5) . 5_556 ?
P1 O2 Rb11 120.4(8) . 4_557 ?
Bi1 O2 Rb11 98.0(6) 3_454 4_557 ?
Rb12 O2 Rb11 30.8(3) . 4_557 ?
Rb11 O2 Rb11 15.4(5) . 4_557 ?
Rb11 O2 Rb11 45.9(3) 5_556 4_557 ?
P1 O2 Rb11 97.0(8) . 3_554 ?
Bi1 O2 Rb11 96.7(6) 3_454 3_554 ?
Rb12 O2 Rb11 30.4(3) . 3_554 ?
Rb11 O2 Rb11 45.9(3) . 3_554 ?
Rb11 O2 Rb11 15.2(5) 5_556 3_554 ?
Rb11 O2 Rb11 60.9(5) 4_557 3_554 ?
P1 O2 Rb12 89.4(8) . 3_554 ?
Bi1 O2 Rb12 96.1(7) 3_454 3_554 ?
Rb12 O2 Rb12 43.5(3) . 3_554 ?
Rb11 O2 Rb12 59.0(4) . 3_554 ?
Rb11 O2 Rb12 28.2(3) 5_556 3_554 ?
Rb11 O2 Rb12 74.1(4) 4_557 3_554 ?
Rb11 O2 Rb12 13.2(2) 3_554 3_554 ?
P1 O2 Rb12 126.0(8) . 2 ?
Bi1 O2 Rb12 92.8(5) 3_454 2 ?
Rb12 O2 Rb12 42.0(4) . 2 ?
Rb11 O2 Rb12 26.9(4) . 2 ?
Rb11 O2 Rb12 56.9(5) 5_556 2 ?
Rb11 O2 Rb12 11.6(4) 4_557 2 ?
Rb11 O2 Rb12 71.6(5) 3_554 2 ?
Rb12 O2 Rb12 84.9(5) 3_554 2 ?
P1 O2 Rb11 82.1(7) . 6_556 ?
Bi1 O2 Rb11 96.6(6) 3_454 6_556 ?
Rb12 O2 Rb11 54.3(4) . 6_556 ?
Rb11 O2 Rb11 69.8(6) . 6_556 ?
Rb11 O2 Rb11 39.1(3) 5_556 6_556 ?
Rb11 O2 Rb11 85.0(4) 4_557 6_556 ?
Rb11 O2 Rb11 24.3(5) 3_554 6_556 ?
Rb12 O2 Rb11 11.1(2) 3_554 6_556 ?
Rb12 O2 Rb11 95.9(6) 2 6_556 ?

_refine_diff_density_max         3.680
_refine_diff_density_min         -2.492
_refine_diff_density_rms         0.542



