# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1884383'
_audit_update_record             
;
2018-12-11 deposited with the CCDC.
2019-01-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'H8 B F2 N2 O4 P'
_chemical_formula_weight         179.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0090 0.0039 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)

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

_cell_length_a                   4.5122(4)
_cell_length_b                   11.5395(6)
_cell_length_c                   12.7360(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 89.957(6)
_cell_angle_gamma                90.00
_cell_volume                     663.14(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2508
_cell_measurement_theta_min      5.1440
_cell_measurement_theta_max      74.2640

_exptl_crystal_description       slice
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             368
_exptl_absorpt_coefficient_mu    3.912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.74996
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4078
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.47
_diffrn_reflns_theta_max         74.53
_reflns_number_total             2012
_reflns_number_gt                1993
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0689P)²+0.1624P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    .
_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   0.00
_refine_ls_number_reflns         2012
_refine_ls_number_parameters     184
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.0995
_refine_ls_wR_factor_gt          0.0992
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.094
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.7565(13) 0.0381(4) 0.6547(3) 0.0302(10) Uani 1 1 d . . .
N2 N 0.2548(13) 0.0664(4) 0.3654(3) 0.0313(10) Uani 1 1 d . . .
N3 N 0.2372(10) -0.1831(4) 0.8495(3) 0.0249(9) Uani 1 1 d . . .
N4 N 0.2626(10) 0.2850(3) 0.8642(3) 0.0260(8) Uani 1 1 d . . .
B1 B -0.1827(14) -0.2094(5) 0.4244(4) 0.0201(11) Uani 1 1 d . . .
B2 B 0.2905(15) 0.0367(5) 1.0833(4) 0.0237(13) Uani 1 1 d . . .
P1 P 0.2970(3) -0.19646(9) 0.54737(9) 0.0205(4) Uani 1 1 d . . .
P2 P -0.2090(3) 0.04943(8) 0.96083(8) 0.0195(3) Uani 1 1 d . . .
F1 F -0.2309(10) -0.1005(3) 0.3793(3) 0.0429(9) Uani 1 1 d . . .
F2 F -0.2765(9) -0.2933(3) 0.3484(2) 0.0337(7) Uani 1 1 d . . .
F3 F 0.2595(8) 0.1482(3) 1.1240(3) 0.0358(8) Uani 1 1 d . . .
F4 F 0.2207(8) -0.0433(3) 1.1621(2) 0.0327(7) Uani 1 1 d . . .
O1 O 0.1177(8) -0.2331(3) 0.4483(3) 0.0256(8) Uani 1 1 d . . .
O2 O 0.2269(10) -0.2754(3) 0.6387(3) 0.0237(8) Uani 1 1 d . . .
O3 O 0.2576(9) -0.0687(3) 0.5667(3) 0.0294(8) Uani 1 1 d . . .
O4 O 0.6251(8) -0.2237(3) 0.5175(3) 0.0252(8) Uani 1 1 d . . .
O5 O 0.1228(9) 0.0177(3) 0.9915(3) 0.0294(9) Uani 1 1 d . . .
O6 O -0.3911(8) 0.0132(3) 1.0596(3) 0.0265(8) Uani 1 1 d . . .
O7 O -0.2356(8) 0.1773(3) 0.9445(3) 0.0326(8) Uani 1 1 d . . .
O8 O -0.2787(11) -0.0253(3) 0.8680(3) 0.0293(9) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N1 0.037(3) 0.025(2) 0.0287(18) 0.0005(16) -0.005(2) 0.004(2)
N2 0.038(3) 0.030(2) 0.0256(16) -0.0069(16) 0.002(2) -0.004(2)
N3 0.0189(19) 0.027(2) 0.0290(16) -0.0049(17) 0.0011(19) -0.0028(19)
N4 0.0180(18) 0.022(2) 0.0382(18) -0.0025(16) 0.0006(18) -0.003(2)
B1 0.012(2) 0.029(3) 0.020(2) 0.002(2) 0.004(2) -0.003(2)
B2 0.022(3) 0.021(3) 0.028(3) -0.006(2) 0.010(3) 0.001(3)
P1 0.0181(8) 0.0235(8) 0.0198(5) -0.0016(4) -0.0002(5) -0.0009(5)
P2 0.0176(8) 0.0176(7) 0.0233(6) 0.0011(4) 0.0022(5) 0.0000(5)
F1 0.040(2) 0.0382(17) 0.0509(18) 0.0178(15) 0.001(2) 0.001(2)
F2 0.0279(17) 0.0449(18) 0.0283(12) -0.0080(13) -0.0029(16) -0.0075(17)
F3 0.0219(15) 0.0299(16) 0.0557(19) -0.0203(14) -0.0025(17) 0.0013(16)
F4 0.0301(17) 0.0379(15) 0.0301(13) 0.0068(13) 0.0063(15) -0.0009(16)
O1 0.0128(16) 0.034(2) 0.0297(16) -0.0084(16) -0.0059(15) -0.0028(13)
O2 0.021(2) 0.0260(15) 0.0243(14) 0.0027(13) 0.0044(16) -0.0019(16)
O3 0.0283(18) 0.0233(17) 0.0367(16) -0.0046(13) 0.0002(18) -0.0010(15)
O4 0.0083(15) 0.044(2) 0.0231(15) 0.0036(15) 0.0047(12) 0.0018(16)
O5 0.023(2) 0.0383(19) 0.0266(17) -0.0039(16) 0.0017(16) 0.0072(17)
O6 0.0177(17) 0.036(2) 0.0252(15) 0.0011(15) 0.0039(15) 0.0037(15)
O7 0.0207(16) 0.0227(17) 0.054(2) 0.0104(15) 0.0028(19) -0.0033(15)
O8 0.028(2) 0.0338(18) 0.0260(14) -0.0006(14) -0.0005(17) -0.0052(19)

_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
B1 F1 1.398(7) . ?
B1 O1 1.416(7) . ?
B1 F2 1.434(6) . ?
B1 O4 1.478(6) 1_455 ?
B2 F3 1.395(6) . ?
B2 F4 1.399(6) . ?
B2 O5 1.410(7) . ?
B2 O6 1.493(7) 1_655 ?
P1 O3 1.505(3) . ?
P1 O2 1.511(3) . ?
P1 O1 1.557(3) . ?
P1 O4 1.560(4) . ?
P2 O7 1.495(3) . ?
P2 O8 1.497(4) . ?
P2 O6 1.559(4) . ?
P2 O5 1.590(4) . ?
O4 B1 1.478(6) 1_655 ?
O6 B2 1.493(7) 1_455 ?

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
F1 B1 O1 114.3(5) . . ?
F1 B1 F2 106.5(4) . . ?
O1 B1 F2 107.4(4) . . ?
F1 B1 O4 109.8(5) . 1_455 ?
O1 B1 O4 111.5(4) . 1_455 ?
F2 B1 O4 107.0(4) . 1_455 ?
F3 B2 F4 108.6(4) . . ?
F3 B2 O5 113.5(5) . . ?
F4 B2 O5 111.9(5) . . ?
F3 B2 O6 109.8(5) . 1_655 ?
F4 B2 O6 104.0(4) . 1_655 ?
O5 B2 O6 108.8(4) . 1_655 ?
O3 P1 O2 116.1(2) . . ?
O3 P1 O1 109.7(2) . . ?
O2 P1 O1 110.6(2) . . ?
O3 P1 O4 110.4(2) . . ?
O2 P1 O4 105.3(2) . . ?
O1 P1 O4 104.0(2) . . ?
O7 P2 O8 116.2(2) . . ?
O7 P2 O6 109.6(2) . . ?
O8 P2 O6 111.8(2) . . ?
O7 P2 O5 109.7(2) . . ?
O8 P2 O5 105.1(3) . . ?
O6 P2 O5 103.6(2) . . ?
B1 O1 P1 128.3(3) . . ?
B1 O4 P1 136.8(4) 1_655 . ?
B2 O5 P2 132.4(3) . . ?
B2 O6 P2 128.4(4) 1_455 . ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        74.53
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.091
####################################################################### 
# 
# 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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1884384'
_audit_update_record             
;
2018-12-11 deposited with the CCDC.
2019-01-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B Cs F O4 P'
_chemical_formula_weight         257.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   P213

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

_cell_length_a                   7.7275(6)
_cell_length_b                   7.7275(6)
_cell_length_c                   7.7275(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     461.44(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1538
_cell_measurement_theta_min      3.7214
_cell_measurement_theta_max      28.7734

_exptl_crystal_description       Dimanond
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.709
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             464
_exptl_absorpt_coefficient_mu    8.303
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3389
_diffrn_reflns_av_R_equivalents  0.1683
_diffrn_reflns_av_sigmaI/netI    0.0675
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.73
_diffrn_reflns_theta_max         28.84
_reflns_number_total             400
_reflns_number_gt                378
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_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   0.01(8)
_refine_ls_number_reflns         400
_refine_ls_number_parameters     25
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0293
_refine_ls_wR_factor_ref         0.0693
_refine_ls_wR_factor_gt          0.0661
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      0.997
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.62476(5) 0.12476(5) 0.37524(5) 0.0206(2) Uani 1 3 d S . .
P1 P 0.39841(18) 0.10159(18) -0.10159(18) 0.0123(4) Uani 1 3 d S . .
B1 B 0.6364(8) 0.3636(8) -0.1364(8) 0.0123(19) Uani 1 3 d S . .
F1 F 0.7416(4) 0.2584(4) -0.2416(4) 0.0212(13) Uani 1 3 d S . .
O2 O 0.5101(5) -0.0101(5) 0.0101(5) 0.0179(15) Uani 1 3 d S . .
O1 O 0.4620(4) 0.2922(4) -0.1207(5) 0.0136(7) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cs1 0.0206(2) 0.0206(2) 0.0206(2) 0.00187(13) 0.00187(13) -0.00187(13)
P1 0.0123(4) 0.0123(4) 0.0123(4) -0.0001(5) 0.0001(5) -0.0001(5)
B1 0.0123(19) 0.0123(19) 0.0123(19) 0.006(2) -0.006(2) -0.006(2)
F1 0.0212(13) 0.0212(13) 0.0212(13) -0.0099(13) 0.0099(13) 0.0099(13)
O2 0.0179(15) 0.0179(15) 0.0179(15) 0.0014(17) -0.0014(17) 0.0014(17)
O1 0.0112(17) 0.0113(17) 0.0182(18) -0.0013(16) 0.0006(16) 0.0007(13)

_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
Cs1 O2 3.136(3) . ?
Cs1 O2 3.136(3) 4_655 ?
Cs1 O2 3.136(3) 2_655 ?
Cs1 F1 3.263(3) 1_556 ?
Cs1 F1 3.263(3) 3_455 ?
Cs1 F1 3.263(3) 2_655 ?
Cs1 O1 3.264(3) 9 ?
Cs1 O1 3.264(3) 7_556 ?
Cs1 O1 3.264(3) 4_645 ?
Cs1 O1 3.327(4) 5_655 ?
Cs1 O1 3.327(4) 11_655 ?
Cs1 O1 3.327(4) 3 ?
P1 O2 1.494(6) . ?
P1 O1 1.560(3) 12_554 ?
P1 O1 1.560(3) 7 ?
P1 O1 1.560(3) . ?
P1 Cs1 3.663(2) 3_455 ?
P1 Cs1 4.0827(18) 4_645 ?
P1 Cs1 4.0827(18) 2_654 ?
B1 F1 1.408(12) . ?
B1 O1 1.461(5) 11_655 ?
B1 O1 1.461(5) 6_564 ?
B1 O1 1.461(5) . ?
B1 Cs1 3.495(11) 4_655 ?
F1 Cs1 3.263(3) 1_554 ?
F1 Cs1 3.263(3) 3 ?
F1 Cs1 3.263(3) 2_654 ?
O2 Cs1 3.136(3) 4_645 ?
O2 Cs1 3.136(3) 2_654 ?
O1 Cs1 3.264(3) 4_655 ?
O1 Cs1 3.327(4) 3_455 ?

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 Cs1 O2 117.348(17) . 4_655 ?
O2 Cs1 O2 117.348(17) . 2_655 ?
O2 Cs1 O2 117.348(17) 4_655 2_655 ?
O2 Cs1 F1 178.94(6) . 1_556 ?
O2 Cs1 F1 63.30(10) 4_655 1_556 ?
O2 Cs1 F1 62.55(12) 2_655 1_556 ?
O2 Cs1 F1 63.30(10) . 3_455 ?
O2 Cs1 F1 62.55(12) 4_655 3_455 ?
O2 Cs1 F1 178.94(6) 2_655 3_455 ?
F1 Cs1 F1 116.784(15) 1_556 3_455 ?
O2 Cs1 F1 62.55(12) . 2_655 ?
O2 Cs1 F1 178.94(6) 4_655 2_655 ?
O2 Cs1 F1 63.30(10) 2_655 2_655 ?
F1 Cs1 F1 116.784(15) 1_556 2_655 ?
F1 Cs1 F1 116.784(15) 3_455 2_655 ?
O2 Cs1 O1 76.65(6) . 9 ?
O2 Cs1 O1 101.74(9) 4_655 9 ?
O2 Cs1 O1 118.42(7) 2_655 9 ?
F1 Cs1 O1 102.44(7) 1_556 9 ?
F1 Cs1 O1 60.75(8) 3_455 9 ?
F1 Cs1 O1 77.21(7) 2_655 9 ?
O2 Cs1 O1 118.42(7) . 7_556 ?
O2 Cs1 O1 76.65(6) 4_655 7_556 ?
O2 Cs1 O1 101.74(9) 2_655 7_556 ?
F1 Cs1 O1 60.75(8) 1_556 7_556 ?
F1 Cs1 O1 77.21(7) 3_455 7_556 ?
F1 Cs1 O1 102.44(7) 2_655 7_556 ?
O1 Cs1 O1 42.37(10) 9 7_556 ?
O2 Cs1 O1 101.74(9) . 4_645 ?
O2 Cs1 O1 118.42(7) 4_655 4_645 ?
O2 Cs1 O1 76.65(6) 2_655 4_645 ?
F1 Cs1 O1 77.21(7) 1_556 4_645 ?
F1 Cs1 O1 102.44(7) 3_455 4_645 ?
F1 Cs1 O1 60.75(8) 2_655 4_645 ?
O1 Cs1 O1 42.37(10) 9 4_645 ?
O1 Cs1 O1 42.37(10) 7_556 4_645 ?
O2 Cs1 O1 104.70(7) . 5_655 ?
O2 Cs1 O1 63.01(8) 4_655 5_655 ?
O2 Cs1 O1 75.73(6) 2_655 5_655 ?
F1 Cs1 O1 76.32(6) 1_556 5_655 ?
F1 Cs1 O1 104.99(9) 3_455 5_655 ?
F1 Cs1 O1 118.05(7) 2_655 5_655 ?
O1 Cs1 O1 163.80(5) 9 5_655 ?
O1 Cs1 O1 131.01(4) 7_556 5_655 ?
O1 Cs1 O1 148.23(8) 4_645 5_655 ?
O2 Cs1 O1 63.01(8) . 11_655 ?
O2 Cs1 O1 75.73(6) 4_655 11_655 ?
O2 Cs1 O1 104.70(7) 2_655 11_655 ?
F1 Cs1 O1 118.05(7) 1_556 11_655 ?
F1 Cs1 O1 76.32(6) 3_455 11_655 ?
F1 Cs1 O1 104.99(9) 2_655 11_655 ?
O1 Cs1 O1 131.01(4) 9 11_655 ?
O1 Cs1 O1 148.23(8) 7_556 11_655 ?
O1 Cs1 O1 163.80(5) 4_645 11_655 ?
O1 Cs1 O1 43.29(10) 5_655 11_655 ?
O2 Cs1 O1 75.73(6) . 3 ?
O2 Cs1 O1 104.70(7) 4_655 3 ?
O2 Cs1 O1 63.01(8) 2_655 3 ?
F1 Cs1 O1 104.99(9) 1_556 3 ?
F1 Cs1 O1 118.05(7) 3_455 3 ?
F1 Cs1 O1 76.32(6) 2_655 3 ?
O1 Cs1 O1 148.23(8) 9 3 ?
O1 Cs1 O1 163.80(5) 7_556 3 ?
O1 Cs1 O1 131.01(4) 4_645 3 ?
O1 Cs1 O1 43.29(10) 5_655 3 ?
O1 Cs1 O1 43.29(10) 11_655 3 ?
O2 P1 O1 114.72(16) . 12_554 ?
O2 P1 O1 114.72(16) . 7 ?
O1 P1 O1 103.75(18) 12_554 7 ?
O2 P1 O1 114.72(16) . . ?
O1 P1 O1 103.75(18) 12_554 . ?
O1 P1 O1 103.75(18) 7 . ?
O2 P1 Cs1 180.0(4) . 3_455 ?
O1 P1 Cs1 65.28(16) 12_554 3_455 ?
O1 P1 Cs1 65.28(16) 7 3_455 ?
O1 P1 Cs1 65.28(16) . 3_455 ?
O2 P1 Cs1 42.00(2) . . ?
O1 P1 Cs1 96.68(13) 12_554 . ?
O1 P1 Cs1 155.06(17) 7 . ?
O1 P1 Cs1 84.79(15) . . ?
Cs1 P1 Cs1 138.00(2) 3_455 . ?
O2 P1 Cs1 42.00(2) . 4_645 ?
O1 P1 Cs1 84.79(15) 12_554 4_645 ?
O1 P1 Cs1 96.68(13) 7 4_645 ?
O1 P1 Cs1 155.06(17) . 4_645 ?
Cs1 P1 Cs1 138.00(2) 3_455 4_645 ?
Cs1 P1 Cs1 70.84(4) . 4_645 ?
O2 P1 Cs1 42.00(2) . 2_654 ?
O1 P1 Cs1 155.06(17) 12_554 2_654 ?
O1 P1 Cs1 84.79(15) 7 2_654 ?
O1 P1 Cs1 96.68(13) . 2_654 ?
Cs1 P1 Cs1 138.00(2) 3_455 2_654 ?
Cs1 P1 Cs1 70.84(4) . 2_654 ?
Cs1 P1 Cs1 70.84(4) 4_645 2_654 ?
F1 B1 O1 111.2(4) . 11_655 ?
F1 B1 O1 111.2(4) . 6_564 ?
O1 B1 O1 107.6(5) 11_655 6_564 ?
F1 B1 O1 111.2(4) . . ?
O1 B1 O1 107.6(5) 11_655 . ?
O1 B1 O1 107.6(5) 6_564 . ?
F1 B1 Cs1 180.0(9) . 4_655 ?
O1 B1 Cs1 68.8(4) 11_655 4_655 ?
O1 B1 Cs1 68.8(4) 6_564 4_655 ?
O1 B1 Cs1 68.8(4) . 4_655 ?
B1 F1 Cs1 123.15(8) . 1_554 ?
B1 F1 Cs1 123.15(8) . 3 ?
Cs1 F1 Cs1 92.95(11) 1_554 3 ?
B1 F1 Cs1 123.15(8) . 2_654 ?
Cs1 F1 Cs1 92.95(11) 1_554 2_654 ?
Cs1 F1 Cs1 92.95(11) 3 2_654 ?
P1 O2 Cs1 119.40(10) . . ?
P1 O2 Cs1 119.40(10) . 4_645 ?
Cs1 O2 Cs1 97.96(13) . 4_645 ?
P1 O2 Cs1 119.40(10) . 2_654 ?
Cs1 O2 Cs1 97.96(13) . 2_654 ?
Cs1 O2 Cs1 97.96(13) 4_645 2_654 ?
B1 O1 P1 130.9(4) . . ?
B1 O1 Cs1 86.6(4) . 4_655 ?
P1 O1 Cs1 128.60(19) . 4_655 ?
B1 O1 Cs1 126.91(19) . 3_455 ?
P1 O1 Cs1 89.51(17) . 3_455 ?
Cs1 O1 Cs1 91.77(8) 4_655 3_455 ?

_diffrn_measured_fraction_theta_max 0.968
_diffrn_reflns_theta_full        28.84
_diffrn_measured_fraction_theta_full 0.968
_refine_diff_density_max         0.669
_refine_diff_density_min         -1.003
_refine_diff_density_rms         0.183
####################################################################### 
# 
# 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_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1884385'
_audit_update_record             
;
2018-12-11 deposited with the CCDC.
2019-01-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B F O4 P Rb'
_chemical_formula_weight         210.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   P213

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

_cell_length_a                   7.6147(7)
_cell_length_b                   7.6147(7)
_cell_length_c                   7.6147(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     441.53(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1416
_cell_measurement_theta_min      3.7670
_cell_measurement_theta_max      27.9220

_exptl_crystal_description       Diamond
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             392
_exptl_absorpt_coefficient_mu    11.504
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3167
_diffrn_reflns_av_R_equivalents  0.0814
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.78
_diffrn_reflns_theta_max         28.72
_reflns_number_total             369
_reflns_number_gt                350
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0258P)²+0.0065P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_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   0.02(2)
_refine_ls_number_reflns         369
_refine_ls_number_parameters     26
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0272
_refine_ls_wR_factor_ref         0.0637
_refine_ls_wR_factor_gt          0.0609
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_restrained_S_all      1.159
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P6 P -0.14797(12) -0.35203(12) -0.64797(12) 0.0144(3) Uani 1 3 d S . .
F1 F -0.4866(3) -0.4866(3) -1.4866(3) 0.0250(9) Uani 1 3 d S . .
O1 O -0.3611(3) -0.4516(3) -1.2030(3) 0.0163(5) Uani 1 1 d . . .
O4 O -0.2395(3) -0.7605(3) -1.2605(3) 0.0229(11) Uani 1 3 d S . .
B1 B -0.3799(5) -0.3799(5) -1.3799(5) 0.0165(13) Uani 1 3 d S . .
Rb1 Rb -0.12281(5) -0.12281(5) -1.12281(5) 0.0314(2) Uani 1 3 d S . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
P6 0.0144(3) 0.0144(3) 0.0144(3) -0.0002(4) 0.0002(4) -0.0002(4)
F1 0.0250(9) 0.0250(9) 0.0250(9) -0.0060(9) -0.0060(9) -0.0060(9)
O1 0.0206(12) 0.0136(11) 0.0147(12) -0.0006(9) -0.0010(11) -0.0004(11)
O4 0.0229(11) 0.0229(11) 0.0229(11) -0.0041(11) 0.0041(11) 0.0041(11)
B1 0.0165(13) 0.0165(13) 0.0165(13) 0.0014(17) 0.0014(17) 0.0014(17)
Rb1 0.0314(2) 0.0314(2) 0.0314(2) -0.00480(16) -0.00480(16) -0.00480(16)

_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
P6 O4 1.484(4) 2_445 ?
P6 O1 1.554(2) 2_445 ?
P6 O1 1.554(2) 10_534 ?
P6 O1 1.554(2) 5_655 ?
P6 Rb1 3.5713(16) 4_543 ?
P6 Rb1 4.0196(12) 3_443 ?
P6 Rb1 4.0196(12) . ?
P6 Rb1 4.0196(12) 2_455 ?
F1 B1 1.408(8) . ?
F1 Rb1 3.258(2) 3_442 ?
F1 Rb1 3.258(2) 4_442 ?
F1 Rb1 3.258(2) 2_444 ?
O1 B1 1.460(3) . ?
O1 P6 1.554(2) 2_444 ?
O1 Rb1 3.152(2) . ?
O1 Rb1 3.232(2) 3_443 ?
O4 P6 1.484(4) 2_444 ?
O4 Rb1 3.082(2) 2_444 ?
O4 Rb1 3.082(2) 1_545 ?
O4 Rb1 3.082(2) 4_542 ?
B1 O1 1.460(3) 5_654 ?
B1 O1 1.460(3) 9_564 ?
B1 Rb1 3.390(7) . ?
Rb1 O4 3.082(2) 4_552 ?
Rb1 O4 3.082(2) 2_445 ?
Rb1 O4 3.082(2) 1_565 ?
Rb1 O1 3.152(2) 9_564 ?
Rb1 O1 3.152(2) 5_654 ?
Rb1 O1 3.232(2) 8_453 ?
Rb1 O1 3.232(2) 3_543 ?
Rb1 O1 3.232(2) 12_444 ?
Rb1 F1 3.258(2) 2_445 ?
Rb1 F1 3.258(2) 3_542 ?
Rb1 F1 3.258(2) 4_452 ?

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 P6 O1 115.17(10) 2_445 2_445 ?
O4 P6 O1 115.17(10) 2_445 10_534 ?
O1 P6 O1 103.22(12) 2_445 10_534 ?
O4 P6 O1 115.17(10) 2_445 5_655 ?
O1 P6 O1 103.22(12) 2_445 5_655 ?
O1 P6 O1 103.22(12) 10_534 5_655 ?
O4 P6 Rb1 180.00(14) 2_445 4_543 ?
O1 P6 Rb1 64.83(10) 2_445 4_543 ?
O1 P6 Rb1 64.83(10) 10_534 4_543 ?
O1 P6 Rb1 64.83(10) 5_655 4_543 ?
O4 P6 Rb1 42.052(15) 2_445 3_443 ?
O1 P6 Rb1 82.94(10) 2_445 3_443 ?
O1 P6 Rb1 153.82(11) 10_534 3_443 ?
O1 P6 Rb1 99.97(9) 5_655 3_443 ?
Rb1 P6 Rb1 137.948(15) 4_543 3_443 ?
O4 P6 Rb1 42.052(15) 2_445 . ?
O1 P6 Rb1 99.97(9) 2_445 . ?
O1 P6 Rb1 82.94(10) 10_534 . ?
O1 P6 Rb1 153.82(11) 5_655 . ?
Rb1 P6 Rb1 137.948(15) 4_543 . ?
Rb1 P6 Rb1 70.91(2) 3_443 . ?
O4 P6 Rb1 42.052(15) 2_445 2_455 ?
O1 P6 Rb1 153.82(11) 2_445 2_455 ?
O1 P6 Rb1 99.97(9) 10_534 2_455 ?
O1 P6 Rb1 82.94(10) 5_655 2_455 ?
Rb1 P6 Rb1 137.948(15) 4_543 2_455 ?
Rb1 P6 Rb1 70.91(2) 3_443 2_455 ?
Rb1 P6 Rb1 70.91(2) . 2_455 ?
B1 F1 Rb1 124.28(6) . 3_442 ?
B1 F1 Rb1 124.28(5) . 4_442 ?
Rb1 F1 Rb1 91.39(8) 3_442 4_442 ?
B1 F1 Rb1 124.28(6) . 2_444 ?
Rb1 F1 Rb1 91.39(8) 3_442 2_444 ?
Rb1 F1 Rb1 91.39(8) 4_442 2_444 ?
B1 O1 P6 127.8(3) . 2_444 ?
B1 O1 Rb1 86.4(3) . . ?
P6 O1 Rb1 133.34(13) 2_444 . ?
B1 O1 Rb1 125.59(12) . 3_443 ?
P6 O1 Rb1 89.37(11) 2_444 3_443 ?
Rb1 O1 Rb1 93.84(6) . 3_443 ?
P6 O4 Rb1 119.14(7) 2_444 2_444 ?
P6 O4 Rb1 119.14(7) 2_444 1_545 ?
Rb1 O4 Rb1 98.30(9) 2_444 1_545 ?
P6 O4 Rb1 119.14(7) 2_444 4_542 ?
Rb1 O4 Rb1 98.30(9) 2_444 4_542 ?
Rb1 O4 Rb1 98.30(9) 1_545 4_542 ?
F1 B1 O1 111.9(3) . 5_654 ?
F1 B1 O1 111.9(3) . . ?
O1 B1 O1 106.9(3) 5_654 . ?
F1 B1 O1 111.9(3) . 9_564 ?
O1 B1 O1 106.9(3) 5_654 9_564 ?
O1 B1 O1 106.9(3) . 9_564 ?
F1 B1 Rb1 180.0(6) . . ?
O1 B1 Rb1 68.1(3) 5_654 . ?
O1 B1 Rb1 68.1(3) . . ?
O1 B1 Rb1 68.1(3) 9_564 . ?
O4 Rb1 O4 117.674(13) 4_552 2_445 ?
O4 Rb1 O4 117.674(13) 4_552 1_565 ?
O4 Rb1 O4 117.674(13) 2_445 1_565 ?
O4 Rb1 O1 118.63(5) 4_552 9_564 ?
O4 Rb1 O1 100.91(7) 2_445 9_564 ?
O4 Rb1 O1 75.44(4) 1_565 9_564 ?
O4 Rb1 O1 75.44(4) 4_552 5_654 ?
O4 Rb1 O1 118.63(5) 2_445 5_654 ?
O4 Rb1 O1 100.91(7) 1_565 5_654 ?
O1 Rb1 O1 43.72(7) 9_564 5_654 ?
O4 Rb1 O1 100.91(7) 4_552 . ?
O4 Rb1 O1 75.44(4) 2_445 . ?
O4 Rb1 O1 118.63(5) 1_565 . ?
O1 Rb1 O1 43.72(7) 9_564 . ?
O1 Rb1 O1 43.72(7) 5_654 . ?
O4 Rb1 O1 64.74(6) 4_552 8_453 ?
O4 Rb1 O1 106.37(5) 2_445 8_453 ?
O4 Rb1 O1 74.28(5) 1_565 8_453 ?
O1 Rb1 O1 146.11(6) 9_564 8_453 ?
O1 Rb1 O1 130.01(3) 5_654 8_453 ?
O1 Rb1 O1 164.93(3) . 8_453 ?
O4 Rb1 O1 74.28(5) 4_552 3_543 ?
O4 Rb1 O1 64.73(6) 2_445 3_543 ?
O4 Rb1 O1 106.37(5) 1_565 3_543 ?
O1 Rb1 O1 164.93(3) 9_564 3_543 ?
O1 Rb1 O1 146.11(6) 5_654 3_543 ?
O1 Rb1 O1 130.01(3) . 3_543 ?
O1 Rb1 O1 44.29(7) 8_453 3_543 ?
O4 Rb1 O1 106.37(5) 4_552 12_444 ?
O4 Rb1 O1 74.28(5) 2_445 12_444 ?
O4 Rb1 O1 64.73(6) 1_565 12_444 ?
O1 Rb1 O1 130.01(3) 9_564 12_444 ?
O1 Rb1 O1 164.93(3) 5_654 12_444 ?
O1 Rb1 O1 146.11(6) . 12_444 ?
O1 Rb1 O1 44.29(7) 8_453 12_444 ?
O1 Rb1 O1 44.29(7) 3_543 12_444 ?
O4 Rb1 F1 63.41(9) 4_552 2_445 ?
O4 Rb1 F1 62.54(7) 2_445 2_445 ?
O4 Rb1 F1 177.53(4) 1_565 2_445 ?
O1 Rb1 F1 102.10(5) 9_564 2_445 ?
O1 Rb1 F1 77.11(5) 5_654 2_445 ?
O1 Rb1 F1 58.92(5) . 2_445 ?
O1 Rb1 F1 108.10(6) 8_453 2_445 ?
O1 Rb1 F1 76.00(4) 3_543 2_445 ?
O1 Rb1 F1 117.36(5) 12_444 2_445 ?
O4 Rb1 F1 62.54(7) 4_552 3_542 ?
O4 Rb1 F1 177.53(4) 2_445 3_542 ?
O4 Rb1 F1 63.41(9) 1_565 3_542 ?
O1 Rb1 F1 77.11(5) 9_564 3_542 ?
O1 Rb1 F1 58.92(5) 5_654 3_542 ?
O1 Rb1 F1 102.10(5) . 3_542 ?
O1 Rb1 F1 76.00(4) 8_453 3_542 ?
O1 Rb1 F1 117.36(5) 3_543 3_542 ?
O1 Rb1 F1 108.10(6) 12_444 3_542 ?
F1 Rb1 F1 116.271(13) 2_445 3_542 ?
O4 Rb1 F1 177.53(4) 4_552 4_452 ?
O4 Rb1 F1 63.41(9) 2_445 4_452 ?
O4 Rb1 F1 62.54(7) 1_565 4_452 ?
O1 Rb1 F1 58.92(5) 9_564 4_452 ?
O1 Rb1 F1 102.10(5) 5_654 4_452 ?
O1 Rb1 F1 77.11(5) . 4_452 ?
O1 Rb1 F1 117.36(5) 8_453 4_452 ?
O1 Rb1 F1 108.10(6) 3_543 4_452 ?
O1 Rb1 F1 76.00(4) 12_444 4_452 ?
F1 Rb1 F1 116.270(13) 2_445 4_452 ?
F1 Rb1 F1 116.271(13) 3_542 4_452 ?


_diffrn_measured_fraction_theta_max 0.962
_diffrn_reflns_theta_full        28.72
_diffrn_measured_fraction_theta_full 0.962
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.117
