# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 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 
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data_170329a
_database_code_depnum_ccdc_archive 'CCDC 1857064'
_audit_update_record             
;
2018-11-14 deposited with the CCDC.
2018-12-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'O5 P Rb0.94 Ta0.06 Ti0.94'
_chemical_formula_weight         247.31

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'
Ti Ti 0.2776 0.4457 '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'
Ta Ta -0.7052 6.5227 '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                   12.9604(18)
_cell_length_b                   6.4988(9)
_cell_length_c                   10.5705(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     890.3(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2673
_cell_measurement_theta_min      3.14
_cell_measurement_theta_max      27.45

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.690
_exptl_crystal_F_000             919
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    13.802
_shelx_estimated_absorpt_T_min   0.370
_shelx_estimated_absorpt_T_max   0.445
_exptl_absorpt_correction_type   'multi-scan semiempirical from equivalents'
_exptl_absorpt_correction_T_min  0.371
_exptl_absorpt_correction_T_max  0.442
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_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  'BRUKER D8 VENTURE PHOTON100'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5857
_diffrn_reflns_av_unetI/netI     0.0732
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.144
_diffrn_reflns_theta_max         27.710
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_point_group_measured_fraction_full 0.934
_reflns_number_total             1929
_reflns_number_gt                1736
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.747
_reflns_Friedel_fraction_max     0.832
_reflns_Friedel_fraction_full    0.860

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0937P)²+6.0336P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.11(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1929
_refine_ls_number_parameters     148
_refine_ls_number_restraints     448
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0572
_refine_ls_wR_factor_ref         0.1588
_refine_ls_wR_factor_gt          0.1535
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      0.992
_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
O1 O 0.4860(9) 0.5371(19) 0.4665(10) 0.0107(16) Uani 1 1 d . U . . .
O2 O 0.5145(9) 0.5211(18) 0.2320(11) 0.0115(18) Uani 1 1 d . U . . .
O3 O 0.4059(7) 0.8077(16) 0.3220(10) 0.0065(16) Uani 1 1 d . U . . .
O4 O 0.5988(8) 0.7954(17) 0.3641(11) 0.0115(19) Uani 1 1 d . U . . .
O5 O 0.3869(8) 0.1938(18) 0.5710(12) 0.0142(17) Uani 1 1 d . U . . .
O6 O 0.3871(7) 0.8135(18) 0.6269(10) 0.0090(17) Uani 1 1 d . U . . .
O7 O 0.2476(8) 0.9599(17) 0.4863(10) 0.0099(19) Uani 1 1 d . U . . .
O8 O 0.2486(8) 0.0457(17) 0.7120(10) 0.0097(18) Uani 1 1 d . U . . .
O9 O 0.2787(8) 0.4606(17) 0.7284(10) 0.0085(16) Uani 1 1 d . U . . .
O10 O 0.2779(8) 0.5447(18) 0.4755(9) 0.0098(16) Uani 1 1 d . U . . .
P1 P 0.5003(3) 0.6651(5) 0.3440(4) 0.0066(6) Uani 1 1 d . U . . .
P2 P 0.3194(3) 1.0019(6) 0.5983(4) 0.0071(7) Uani 1 1 d . U . . .
Rb1 Rb 0.39501(12) 0.1904(3) 0.1621(2) 0.0220(5) Uani 0.952(4) 1 d . U P A .
Rb2 Rb 0.61401(14) 0.2149(3) 0.4118(2) 0.0226(6) Uani 0.923(4) 1 d . U P A .
Ti1 Ti 0.37286(13) 0.5008(3) 0.5879(2) 0.0083(6) Uani 0.923(4) 1 d . U P A 1
Ti2 Ti 0.24861(17) 0.2660(3) 0.8391(3) 0.0077(7) Uani 0.952(4) 1 d . U P A 1
Ta1 Ta 0.37286(13) 0.5008(3) 0.5879(2) 0.0083(6) Uani 0.077(4) 1 d . U P A 2
Ta2 Ta 0.24861(17) 0.2660(3) 0.8391(3) 0.0077(7) Uani 0.048(4) 1 d . U P A 2


_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
O1 P1 1.551(11) . ?
O1 Ta1 1.962(11) . ?
O1 Ti1 1.962(11) . ?
O1 Rb2 2.734(12) . ?
O1 Rb1 3.129(12) 2_665 ?
O2 P1 1.520(12) . ?
O2 Ti1 2.115(11) 2_664 ?
O2 Rb1 2.750(11) . ?
O2 Rb2 3.038(12) . ?
O3 P1 1.553(10) . ?
O3 Ti2 2.029(10) 4_554 ?
O3 Rb1 3.010(11) 1_565 ?
O4 P1 1.546(11) . ?
O4 Ti2 2.035(11) 2_664 ?
O4 Rb2 2.780(12) 1_565 ?
O4 Rb1 3.152(11) 2_665 ?
O5 P2 1.551(11) 1_545 ?
O5 Ta1 2.011(12) . ?
O5 Ti1 2.011(12) . ?
O5 Rb2 3.394(11) . ?
O6 P2 1.536(11) . ?
O6 Ta1 2.082(12) . ?
O6 Ti1 2.082(12) . ?
O6 Rb1 2.848(10) 2_665 ?
O6 Rb2 3.017(11) 2_665 ?
O7 P2 1.530(11) . ?
O7 Ti2 2.004(11) 4_554 ?
O7 Rb2 2.843(11) 3_465 ?
O7 Rb1 3.152(11) 4 ?
O8 P2 1.538(11) 1_545 ?
O8 Ti2 1.963(11) . ?
O8 Ta2 1.963(11) . ?
O8 Rb1 3.013(11) 4_545 ?
O8 Rb2 3.240(11) 2_655 ?
O9 Ta2 1.766(11) . ?
O9 Ti2 1.766(11) . ?
O9 Ti1 1.940(10) . ?
O9 Ta1 1.940(10) . ?
O9 Rb1 2.792(10) 4 ?
O9 Rb2 3.184(11) 2_665 ?
O10 Ta1 1.734(11) . ?
O10 Ti1 1.734(11) . ?
O10 Ti2 2.065(11) 4_554 ?
O10 Rb2 2.795(11) 3_455 ?
O10 Rb1 3.132(11) 4 ?
P1 Rb2 3.354(4) . ?
P1 Rb1 3.745(5) 2_665 ?
P1 Rb1 3.883(4) . ?
P1 Rb2 3.931(4) 1_565 ?
P2 Rb1 3.503(4) 4 ?
P2 Rb2 3.702(5) 2_665 ?
P2 Rb2 3.790(4) 3_465 ?
P2 Rb1 3.965(4) 2_665 ?
Rb1 Ti1 3.701(2) 2_664 ?
Rb1 Rb2 3.735(3) 2_654 ?
Rb2 Ti2 3.678(3) 2_654 ?

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
P1 O1 Ta1 134.5(7) . . ?
P1 O1 Ti1 134.5(7) . . ?
P1 O1 Rb2 99.3(5) . . ?
Ta1 O1 Rb2 120.0(5) . . ?
Ti1 O1 Rb2 120.0(5) . . ?
P1 O1 Rb1 100.9(6) . 2_665 ?
Ti1 O1 Rb1 90.2(4) . 2_665 ?
Rb2 O1 Rb1 105.9(3) . 2_665 ?
P1 O2 Ti1 133.3(7) . 2_664 ?
P1 O2 Rb1 128.5(6) . . ?
Ti1 O2 Rb1 98.2(4) 2_664 . ?
P1 O2 Rb2 88.2(5) . . ?
Ti1 O2 Rb2 96.5(4) 2_664 . ?
Rb1 O2 Rb2 84.0(3) . . ?
P1 O3 Ti2 133.2(7) . 4_554 ?
P1 O3 Rb1 127.9(5) . 1_565 ?
Ti2 O3 Rb1 96.6(4) 4_554 1_565 ?
P1 O4 Ti2 132.6(7) . 2_664 ?
P1 O4 Rb2 128.4(6) . 1_565 ?
Ti2 O4 Rb2 98.4(4) 2_664 1_565 ?
P1 O4 Rb1 100.1(5) . 2_665 ?
Ti2 O4 Rb1 96.4(4) 2_664 2_665 ?
Rb2 O4 Rb1 77.8(3) 1_565 2_665 ?
P2 O5 Ta1 136.9(7) 1_545 . ?
P2 O5 Ti1 136.9(7) 1_545 . ?
P2 O5 Rb2 127.9(6) 1_545 . ?
Ta1 O5 Rb2 94.7(4) . . ?
Ti1 O5 Rb2 94.7(4) . . ?
P2 O6 Ta1 133.5(6) . . ?
P2 O6 Ti1 133.5(6) . . ?
P2 O6 Rb1 126.8(6) . 2_665 ?
Ti1 O6 Rb1 96.0(4) . 2_665 ?
P2 O6 Rb2 104.0(5) . 2_665 ?
Ti1 O6 Rb2 97.9(4) . 2_665 ?
Rb1 O6 Rb2 82.8(3) 2_665 2_665 ?
P2 O7 Ti2 134.3(7) . 4_554 ?
P2 O7 Rb2 116.9(6) . 3_465 ?
Ti2 O7 Rb2 105.5(4) 4_554 3_465 ?
P2 O7 Rb1 90.0(5) . 4 ?
Ti2 O7 Rb1 97.0(4) 4_554 4 ?
Rb2 O7 Rb1 102.7(3) 3_465 4 ?
P2 O8 Ti2 132.1(7) 1_545 . ?
P2 O8 Ta2 132.1(7) 1_545 . ?
P2 O8 Rb1 95.1(5) 1_545 4_545 ?
Ti2 O8 Rb1 132.7(5) . 4_545 ?
P2 O8 Rb2 94.9(5) 1_545 2_655 ?
Ti2 O8 Rb2 86.3(4) . 2_655 ?
Rb1 O8 Rb2 93.0(3) 4_545 2_655 ?
Ti2 O9 Ti1 137.9(6) . . ?
Ta2 O9 Ta1 137.9(6) . . ?
Ti2 O9 Rb1 111.8(5) . 4 ?
Ti1 O9 Rb1 104.1(4) . 4 ?
Ti2 O9 Rb2 99.7(4) . 2_665 ?
Ti1 O9 Rb2 95.9(4) . 2_665 ?
Rb1 O9 Rb2 98.7(3) 4 2_665 ?
Ta1 O10 Ti2 135.3(6) . 4_554 ?
Ti1 O10 Ti2 135.3(6) . 4_554 ?
Ti1 O10 Rb2 127.2(5) . 3_455 ?
Ti2 O10 Rb2 97.2(4) 4_554 3_455 ?
Ti1 O10 Rb1 97.2(4) . 4 ?
Ti2 O10 Rb1 96.3(4) 4_554 4 ?
Rb2 O10 Rb1 77.9(3) 3_455 4 ?
O2 P1 O4 110.2(6) . . ?
O2 P1 O1 109.5(6) . . ?
O4 P1 O1 106.1(7) . . ?
O2 P1 O3 110.3(6) . . ?
O4 P1 O3 110.1(5) . . ?
O1 P1 O3 110.5(6) . . ?
O2 P1 Rb2 64.9(5) . . ?
O4 P1 Rb2 94.9(5) . . ?
O1 P1 Rb2 53.6(4) . . ?
O3 P1 Rb2 154.0(4) . . ?
O2 P1 Rb1 144.0(5) . 2_665 ?
O4 P1 Rb1 56.0(4) . 2_665 ?
O1 P1 Rb1 55.1(5) . 2_665 ?
O3 P1 Rb1 105.7(4) . 2_665 ?
Rb2 P1 Rb1 82.40(10) . 2_665 ?
O2 P1 Rb1 33.7(4) . . ?
O4 P1 Rb1 142.5(5) . . ?
O1 P1 Rb1 86.8(5) . . ?
O3 P1 Rb1 97.1(4) . . ?
Rb2 P1 Rb1 64.34(7) . . ?
Rb1 P1 Rb1 140.45(12) 2_665 . ?
O2 P1 Rb2 131.0(5) . 1_565 ?
O4 P1 Rb2 33.7(4) . 1_565 ?
O1 P1 Rb2 112.4(5) . 1_565 ?
O3 P1 Rb2 77.3(4) . 1_565 ?
Rb2 P1 Rb2 126.12(12) . 1_565 ?
Rb1 P1 Rb2 58.17(7) 2_665 1_565 ?
Rb1 P1 Rb2 160.78(13) . 1_565 ?
O7 P2 O6 111.0(6) . . ?
O7 P2 O8 106.0(6) . 1_565 ?
O6 P2 O8 109.5(6) . 1_565 ?
O7 P2 O5 110.0(7) . 1_565 ?
O6 P2 O5 110.8(6) . 1_565 ?
O8 P2 O5 109.4(7) 1_565 1_565 ?
O7 P2 Rb1 64.1(4) . 4 ?
O6 P2 Rb1 87.4(4) . 4 ?
O8 P2 Rb1 58.9(4) 1_565 4 ?
O5 P2 Rb1 161.5(4) 1_565 4 ?
O7 P2 Rb2 140.0(5) . 2_665 ?
O6 P2 Rb2 52.2(4) . 2_665 ?
O8 P2 Rb2 60.7(4) 1_565 2_665 ?
O5 P2 Rb2 109.9(5) 1_565 2_665 ?
Rb1 P2 Rb2 78.05(9) 4 2_665 ?
O7 P2 Rb2 42.0(4) . 3_465 ?
O6 P2 Rb2 153.0(5) . 3_465 ?
O8 P2 Rb2 84.1(4) 1_565 3_465 ?
O5 P2 Rb2 84.8(5) 1_565 3_465 ?
Rb1 P2 Rb2 79.85(8) 4 3_465 ?
Rb2 P2 Rb2 144.52(12) 2_665 3_465 ?
O7 P2 Rb1 130.0(4) . 2_665 ?
O6 P2 Rb1 35.1(4) . 2_665 ?
O8 P2 Rb1 118.8(5) 1_565 2_665 ?
O5 P2 Rb1 76.0(4) 1_565 2_665 ?
Rb1 P2 Rb1 121.72(10) 4 2_665 ?
Rb2 P2 Rb1 60.68(7) 2_665 2_665 ?
Rb2 P2 Rb1 153.80(12) 3_465 2_665 ?
O2 Rb1 O9 143.6(4) . 4_544 ?
O2 Rb1 O6 58.9(3) . 2_664 ?
O9 Rb1 O6 145.9(3) 4_544 2_664 ?
O2 Rb1 O3 117.9(3) . 1_545 ?
O9 Rb1 O3 57.0(3) 4_544 1_545 ?
O6 Rb1 O3 91.1(3) 2_664 1_545 ?
O2 Rb1 O8 72.7(3) . 4_554 ?
O9 Rb1 O8 82.4(3) 4_544 4_554 ?
O6 Rb1 O8 130.0(3) 2_664 4_554 ?
O3 Rb1 O8 124.3(3) 1_545 4_554 ?
O2 Rb1 O1 57.2(3) . 2_664 ?
O9 Rb1 O1 150.1(3) 4_544 2_664 ?
O6 Rb1 O1 55.3(3) 2_664 2_664 ?
O3 Rb1 O1 144.6(3) 1_545 2_664 ?
O8 Rb1 O1 89.2(3) 4_554 2_664 ?
O2 Rb1 O10 144.0(3) . 4_544 ?
O9 Rb1 O10 54.5(3) 4_544 4_544 ?
O6 Rb1 O10 128.7(3) 2_664 4_544 ?
O3 Rb1 O10 97.9(3) 1_545 4_544 ?
O8 Rb1 O10 84.2(3) 4_554 4_544 ?
O1 Rb1 O10 96.2(3) 2_664 4_544 ?
O2 Rb1 O7 93.1(3) . 4_544 ?
O9 Rb1 O7 88.4(3) 4_544 4_544 ?
O6 Rb1 O7 120.6(3) 2_664 4_544 ?
O3 Rb1 O7 144.8(3) 1_545 4_544 ?
O8 Rb1 O7 46.8(3) 4_554 4_544 ?
O1 Rb1 O7 65.5(3) 2_664 4_544 ?
O10 Rb1 O7 51.5(3) 4_544 4_544 ?
O2 Rb1 O4 103.4(3) . 2_664 ?
O9 Rb1 O4 106.7(3) 4_544 2_664 ?
O6 Rb1 O4 81.1(3) 2_664 2_664 ?
O3 Rb1 O4 125.8(3) 1_545 2_664 ?
O8 Rb1 O4 99.7(3) 4_554 2_664 ?
O1 Rb1 O4 46.4(3) 2_664 2_664 ?
O10 Rb1 O4 53.0(3) 4_544 2_664 ?
O7 Rb1 O4 53.8(3) 4_544 2_664 ?
O2 Rb1 P2 92.7(3) . 4_544 ?
O9 Rb1 P2 73.6(2) 4_544 4_544 ?
O6 Rb1 P2 140.0(2) 2_664 4_544 ?
O3 Rb1 P2 128.5(2) 1_545 4_544 ?
O8 Rb1 P2 25.9(2) 4_554 4_544 ?
O1 Rb1 P2 86.4(2) 2_664 4_544 ?
O10 Rb1 P2 59.1(2) 4_544 4_544 ?
O7 Rb1 P2 25.9(2) 4_544 4_544 ?
O4 Rb1 P2 79.1(2) 2_664 4_544 ?
O2 Rb1 Ti1 34.4(2) . 2_664 ?
O9 Rb1 Ti1 177.7(2) 4_544 2_664 ?
O6 Rb1 Ti1 34.0(2) 2_664 2_664 ?
O3 Rb1 Ti1 121.93(19) 1_545 2_664 ?
O8 Rb1 Ti1 97.1(2) 4_554 2_664 ?
O1 Rb1 Ti1 32.0(2) 2_664 2_664 ?
O10 Rb1 Ti1 127.8(2) 4_544 2_664 ?
O7 Rb1 Ti1 92.9(2) 4_544 2_664 ?
O4 Rb1 Ti1 75.6(2) 2_664 2_664 ?
P2 Rb1 Ti1 106.89(8) 4_544 2_664 ?
O2 Rb1 Rb2 139.4(2) . 2_654 ?
O9 Rb1 Rb2 77.0(2) 4_544 2_654 ?
O6 Rb1 Rb2 86.1(2) 2_664 2_654 ?
O3 Rb1 Rb2 79.4(2) 1_545 2_654 ?
O8 Rb1 Rb2 130.2(2) 4_554 2_654 ?
O1 Rb1 Rb2 86.9(2) 2_664 2_654 ?
O10 Rb1 Rb2 47.0(2) 4_544 2_654 ?
O7 Rb1 Rb2 87.5(2) 4_544 2_654 ?
O4 Rb1 Rb2 46.7(2) 2_664 2_654 ?
P2 Rb1 Rb2 104.27(8) 4_544 2_654 ?
Ti1 Rb1 Rb2 104.94(7) 2_664 2_654 ?
O1 Rb2 O4 138.3(3) . 1_545 ?
O1 Rb2 O10 150.8(3) . 3 ?
O4 Rb2 O10 60.4(3) 1_545 3 ?
O1 Rb2 O7 75.0(3) . 3_565 ?
O4 Rb2 O7 145.3(3) 1_545 3_565 ?
O10 Rb2 O7 85.4(3) 3 3_565 ?
O1 Rb2 O6 104.8(3) . 2_664 ?
O4 Rb2 O6 76.0(3) 1_545 2_664 ?
O10 Rb2 O6 102.0(3) 3 2_664 ?
O7 Rb2 O6 109.0(3) 3_565 2_664 ?
O1 Rb2 O2 51.2(3) . . ?
O4 Rb2 O2 119.9(3) 1_545 . ?
O10 Rb2 O2 150.3(3) 3 . ?
O7 Rb2 O2 86.8(3) 3_565 . ?
O6 Rb2 O2 54.1(3) 2_664 . ?
O1 Rb2 O9 83.5(3) . 2_664 ?
O4 Rb2 O9 124.8(3) 1_545 2_664 ?
O10 Rb2 O9 102.4(3) 3 2_664 ?
O7 Rb2 O9 53.9(3) 3_565 2_664 ?
O6 Rb2 O9 55.6(3) 2_664 2_664 ?
O2 Rb2 O9 51.0(3) . 2_664 ?
O1 Rb2 O8 150.7(3) . 2_654 ?
O4 Rb2 O8 53.7(3) 1_545 2_654 ?
O10 Rb2 O8 54.8(2) 3 2_654 ?
O7 Rb2 O8 103.6(3) 3_565 2_654 ?
O6 Rb2 O8 47.2(3) 2_664 2_654 ?
O2 Rb2 O8 99.7(3) . 2_654 ?
O9 Rb2 O8 73.1(3) 2_664 2_654 ?
O1 Rb2 P1 27.2(2) . . ?
O4 Rb2 P1 141.8(2) 1_545 . ?
O10 Rb2 P1 155.8(3) 3 . ?
O7 Rb2 P1 71.2(2) 3_565 . ?
O6 Rb2 P1 80.7(2) 2_664 . ?
O2 Rb2 P1 26.9(2) . . ?
O9 Rb2 P1 58.9(2) 2_664 . ?
O8 Rb2 P1 123.9(2) 2_654 . ?
O1 Rb2 O5 53.1(3) . . ?
O4 Rb2 O5 89.4(3) 1_545 . ?
O10 Rb2 O5 121.0(3) 3 . ?
O7 Rb2 O5 114.9(3) 3_565 . ?
O6 Rb2 O5 119.2(3) 2_664 . ?
O2 Rb2 O5 88.2(3) . . ?
O9 Rb2 O5 135.0(3) 2_664 . ?
O8 Rb2 O5 141.2(3) 2_654 . ?
P1 Rb2 O5 76.1(2) . . ?
O1 Rb2 Ti2 171.5(3) . 2_654 ?
O4 Rb2 Ti2 33.2(2) 1_545 2_654 ?
O10 Rb2 Ti2 33.9(2) 3 2_654 ?
O7 Rb2 Ti2 113.2(2) 3_565 2_654 ?
O6 Rb2 Ti2 75.0(2) 2_664 2_654 ?
O2 Rb2 Ti2 129.1(2) . 2_654 ?
O9 Rb2 Ti2 103.0(2) 2_664 2_654 ?
O8 Rb2 Ti2 32.18(19) 2_654 2_654 ?
P1 Rb2 Ti2 155.42(12) . 2_654 ?
O5 Rb2 Ti2 119.3(2) . 2_654 ?
O1 Rb2 P2 128.5(2) . 2_664 ?
O4 Rb2 P2 58.7(2) 1_545 2_664 ?
O10 Rb2 P2 79.0(2) 3 2_664 ?
O7 Rb2 P2 112.9(2) 3_565 2_664 ?
O6 Rb2 P2 23.7(2) 2_664 2_664 ?
O2 Rb2 P2 77.8(2) . 2_664 ?
O9 Rb2 P2 66.8(2) 2_664 2_664 ?
O8 Rb2 P2 24.4(2) 2_654 2_664 ?
P1 Rb2 P2 104.07(11) . 2_664 ?
O5 Rb2 P2 129.1(2) . 2_664 ?
Ti2 Rb2 P2 51.45(8) 2_654 2_664 ?
O10 Ti1 O9 95.8(4) . . ?
O10 Ti1 O1 93.6(5) . . ?
O9 Ti1 O1 170.6(4) . . ?
O10 Ti1 O5 99.6(5) . . ?
O9 Ti1 O5 89.5(5) . . ?
O1 Ti1 O5 89.6(5) . . ?
O10 Ti1 O6 92.2(5) . . ?
O9 Ti1 O6 92.0(4) . . ?
O1 Ti1 O6 86.9(5) . . ?
O5 Ti1 O6 167.9(4) . . ?
O10 Ti1 O2 173.9(5) . 2_665 ?
O9 Ti1 O2 82.7(5) . 2_665 ?
O1 Ti1 O2 87.9(4) . 2_665 ?
O5 Ti1 O2 86.3(5) . 2_665 ?
O6 Ti1 O2 82.0(4) . 2_665 ?
O10 Ti1 Rb1 129.3(4) . 2_665 ?
O9 Ti1 Rb1 115.0(3) . 2_665 ?
O1 Ti1 Rb1 57.7(3) . 2_665 ?
O5 Ti1 Rb1 118.9(3) . 2_665 ?
O6 Ti1 Rb1 49.9(3) . 2_665 ?
O2 Ti1 Rb1 47.4(3) 2_665 2_665 ?
O10 Ti1 Rb1 55.6(4) . 4 ?
O9 Ti1 Rb1 46.0(3) . 4 ?
O1 Ti1 Rb1 141.7(3) . 4 ?
O5 Ti1 Rb1 115.2(3) . 4 ?
O6 Ti1 Rb1 73.8(3) . 4 ?
O2 Ti1 Rb1 120.5(3) 2_665 4 ?
Rb1 Ti1 Rb1 121.86(6) 2_665 4 ?
O10 Ti1 Rb2 123.7(4) . 2_665 ?
O9 Ti1 Rb2 54.4(3) . 2_665 ?
O1 Ti1 Rb2 119.0(4) . 2_665 ?
O5 Ti1 Rb2 123.0(4) . 2_665 ?
O6 Ti1 Rb2 50.1(3) . 2_665 ?
O2 Ti1 Rb2 50.8(3) 2_665 2_665 ?
Rb1 Ti1 Rb2 61.37(5) 2_665 2_665 ?
Rb1 Ti1 Rb2 72.66(6) 4 2_665 ?
O10 Ti1 Rb2 33.0(4) . 3_455 ?
O9 Ti1 Rb2 77.7(3) . 3_455 ?
O1 Ti1 Rb2 110.9(3) . 3_455 ?
O5 Ti1 Rb2 72.2(3) . 3_455 ?
O6 Ti1 Rb2 119.9(3) . 3_455 ?
O2 Ti1 Rb2 150.7(3) 2_665 3_455 ?
Rb1 Ti1 Rb2 161.87(8) 2_665 3_455 ?
Rb1 Ti1 Rb2 56.64(5) 4 3_455 ?
Rb2 Ti1 Rb2 126.83(6) 2_665 3_455 ?
O10 Ti1 Rb2 107.8(4) . . ?
O9 Ti1 Rb2 140.3(3) . . ?
O1 Ti1 Rb2 35.4(4) . . ?
O5 Ti1 Rb2 55.9(3) . . ?
O6 Ti1 Rb2 117.8(3) . . ?
O2 Ti1 Rb2 76.7(3) 2_665 . ?
Rb1 Ti1 Rb2 73.81(5) 2_665 . ?
Rb1 Ti1 Rb2 161.61(8) 4 . ?
Rb2 Ti1 Rb2 125.67(6) 2_665 . ?
Rb2 Ti1 Rb2 105.35(7) 3_455 . ?
O9 Ti2 O8 94.0(5) . . ?
O9 Ti2 O7 93.4(5) . 4_545 ?
O8 Ti2 O7 172.1(5) . 4_545 ?
O9 Ti2 O3 93.6(5) . 4_545 ?
O8 Ti2 O3 92.1(5) . 4_545 ?
O7 Ti2 O3 90.5(4) 4_545 4_545 ?
O9 Ti2 O4 90.7(5) . 2_665 ?
O8 Ti2 O4 86.9(5) . 2_665 ?
O7 Ti2 O4 89.9(5) 4_545 2_665 ?
O3 Ti2 O4 175.7(5) 4_545 2_665 ?
O9 Ti2 O10 176.1(5) . 4_545 ?
O8 Ti2 O10 88.3(4) . 4_545 ?
O7 Ti2 O10 84.2(5) 4_545 4_545 ?
O3 Ti2 O10 89.5(4) 4_545 4_545 ?
O4 Ti2 O10 86.3(4) 2_665 4_545 ?
O9 Ti2 Rb2 129.8(3) . 2_655 ?
O8 Ti2 Rb2 61.5(3) . 2_655 ?
O7 Ti2 Rb2 111.1(3) 4_545 2_655 ?
O3 Ti2 Rb2 127.6(3) 4_545 2_655 ?
O4 Ti2 Rb2 48.4(3) 2_665 2_655 ?
O10 Ti2 Rb2 48.9(3) 4_545 2_655 ?
O9 Ti2 Rb1 42.8(3) . 4 ?
O8 Ti2 Rb1 101.0(3) . 4 ?
O7 Ti2 Rb1 86.5(3) 4_545 4 ?
O3 Ti2 Rb1 51.6(3) 4_545 4 ?
O4 Ti2 Rb1 132.8(3) 2_665 4 ?
O10 Ti2 Rb1 139.8(3) 4_545 4 ?
Rb2 Ti2 Rb1 162.25(10) 2_655 4 ?
O9 Ti2 Rb2 53.8(4) . 2_665 ?
O8 Ti2 Rb2 140.1(3) . 2_665 ?
O7 Ti2 Rb2 44.7(3) 4_545 2_665 ?
O3 Ti2 Rb2 110.7(3) 4_545 2_665 ?
O4 Ti2 Rb2 72.5(3) 2_665 2_665 ?
O10 Ti2 Rb2 122.8(3) 4_545 2_665 ?
Rb2 Ti2 Rb2 118.29(8) 2_655 2_665 ?
Rb1 Ti2 Rb2 72.15(6) 4 2_665 ?
O9 Ti2 Rb1 123.9(4) . 1_556 ?
O8 Ti2 Rb1 120.2(3) . 1_556 ?
O7 Ti2 Rb1 52.6(3) 4_545 1_556 ?
O3 Ti2 Rb1 124.7(3) 4_545 1_556 ?
O4 Ti2 Rb1 52.7(3) 2_665 1_556 ?
O10 Ti2 Rb1 52.2(3) 4_545 1_556 ?
Rb2 Ti2 Rb1 58.63(6) 2_655 1_556 ?
Rb1 Ti2 Rb1 138.61(9) 4 1_556 ?
Rb2 Ti2 Rb1 73.52(6) 2_665 1_556 ?
O10 Ta1 O9 95.8(4) . . ?
O10 Ta1 O1 93.6(5) . . ?
O9 Ta1 O1 170.6(4) . . ?
O10 Ta1 O5 99.6(5) . . ?
O9 Ta1 O5 89.5(5) . . ?
O1 Ta1 O5 89.6(5) . . ?
O10 Ta1 O6 92.2(5) . . ?
O9 Ta1 O6 92.0(4) . . ?
O1 Ta1 O6 86.9(5) . . ?
O5 Ta1 O6 167.9(4) . . ?
O10 Ta1 O2 173.9(5) . 2_665 ?
O9 Ta1 O2 82.7(5) . 2_665 ?
O1 Ta1 O2 87.9(4) . 2_665 ?
O5 Ta1 O2 86.3(5) . 2_665 ?
O6 Ta1 O2 82.0(4) . 2_665 ?
O10 Ta1 Rb1 129.3(4) . 2_665 ?
O9 Ta1 Rb1 115.0(3) . 2_665 ?
O1 Ta1 Rb1 57.7(3) . 2_665 ?
O5 Ta1 Rb1 118.9(3) . 2_665 ?
O6 Ta1 Rb1 49.9(3) . 2_665 ?
O2 Ta1 Rb1 47.4(3) 2_665 2_665 ?
O10 Ta1 Rb1 55.6(4) . 4 ?
O9 Ta1 Rb1 46.0(3) . 4 ?
O1 Ta1 Rb1 141.7(3) . 4 ?
O5 Ta1 Rb1 115.2(3) . 4 ?
O6 Ta1 Rb1 73.8(3) . 4 ?
O2 Ta1 Rb1 120.5(3) 2_665 4 ?
Rb1 Ta1 Rb1 121.86(6) 2_665 4 ?
O10 Ta1 Rb2 123.7(4) . 2_665 ?
O9 Ta1 Rb2 54.4(3) . 2_665 ?
O1 Ta1 Rb2 119.0(4) . 2_665 ?
O5 Ta1 Rb2 123.0(4) . 2_665 ?
O6 Ta1 Rb2 50.1(3) . 2_665 ?
O2 Ta1 Rb2 50.8(3) 2_665 2_665 ?
Rb1 Ta1 Rb2 61.37(5) 2_665 2_665 ?
Rb1 Ta1 Rb2 72.66(6) 4 2_665 ?
O10 Ta1 Rb2 33.0(4) . 3_455 ?
O9 Ta1 Rb2 77.7(3) . 3_455 ?
O1 Ta1 Rb2 110.9(3) . 3_455 ?
O5 Ta1 Rb2 72.2(3) . 3_455 ?
O6 Ta1 Rb2 119.9(3) . 3_455 ?
O2 Ta1 Rb2 150.7(3) 2_665 3_455 ?
Rb1 Ta1 Rb2 161.87(8) 2_665 3_455 ?
Rb1 Ta1 Rb2 56.64(5) 4 3_455 ?
Rb2 Ta1 Rb2 126.83(6) 2_665 3_455 ?
O10 Ta1 Rb2 107.8(4) . . ?
O9 Ta1 Rb2 140.3(3) . . ?
O1 Ta1 Rb2 35.4(4) . . ?
O5 Ta1 Rb2 55.9(3) . . ?
O6 Ta1 Rb2 117.8(3) . . ?
O2 Ta1 Rb2 76.7(3) 2_665 . ?
Rb1 Ta1 Rb2 73.81(5) 2_665 . ?
Rb1 Ta1 Rb2 161.61(8) 4 . ?
Rb2 Ta1 Rb2 125.67(6) 2_665 . ?
Rb2 Ta1 Rb2 105.35(7) 3_455 . ?
O9 Ta2 O8 94.0(5) . . ?
O9 Ta2 O7 93.4(5) . 4_545 ?
O8 Ta2 O7 172.1(5) . 4_545 ?
O9 Ta2 O3 93.6(5) . 4_545 ?
O8 Ta2 O3 92.1(5) . 4_545 ?
O7 Ta2 O3 90.5(4) 4_545 4_545 ?
O9 Ta2 O4 90.7(5) . 2_665 ?
O8 Ta2 O4 86.9(5) . 2_665 ?
O7 Ta2 O4 89.9(5) 4_545 2_665 ?
O3 Ta2 O4 175.7(5) 4_545 2_665 ?
O9 Ta2 O10 176.1(5) . 4_545 ?
O8 Ta2 O10 88.3(4) . 4_545 ?
O7 Ta2 O10 84.2(5) 4_545 4_545 ?
O3 Ta2 O10 89.5(4) 4_545 4_545 ?
O4 Ta2 O10 86.3(4) 2_665 4_545 ?
O9 Ta2 Rb2 129.8(3) . 2_655 ?
O8 Ta2 Rb2 61.5(3) . 2_655 ?
O7 Ta2 Rb2 111.1(3) 4_545 2_655 ?
O3 Ta2 Rb2 127.6(3) 4_545 2_655 ?
O4 Ta2 Rb2 48.4(3) 2_665 2_655 ?
O10 Ta2 Rb2 48.9(3) 4_545 2_655 ?
O9 Ta2 Rb1 42.8(3) . 4 ?
O8 Ta2 Rb1 101.0(3) . 4 ?
O7 Ta2 Rb1 86.5(3) 4_545 4 ?
O3 Ta2 Rb1 51.6(3) 4_545 4 ?
O4 Ta2 Rb1 132.8(3) 2_665 4 ?
O10 Ta2 Rb1 139.8(3) 4_545 4 ?
Rb2 Ta2 Rb1 162.25(10) 2_655 4 ?
O9 Ta2 Rb2 53.8(4) . 2_665 ?
O8 Ta2 Rb2 140.1(3) . 2_665 ?
O7 Ta2 Rb2 44.7(3) 4_545 2_665 ?
O3 Ta2 Rb2 110.7(3) 4_545 2_665 ?
O4 Ta2 Rb2 72.5(3) 2_665 2_665 ?
O10 Ta2 Rb2 122.8(3) 4_545 2_665 ?
Rb2 Ta2 Rb2 118.29(8) 2_655 2_665 ?
Rb1 Ta2 Rb2 72.15(6) 4 2_665 ?
O9 Ta2 Rb1 123.9(4) . 1_556 ?
O8 Ta2 Rb1 120.2(3) . 1_556 ?
O7 Ta2 Rb1 52.6(3) 4_545 1_556 ?
O3 Ta2 Rb1 124.7(3) 4_545 1_556 ?
O4 Ta2 Rb1 52.7(3) 2_665 1_556 ?
O10 Ta2 Rb1 52.2(3) 4_545 1_556 ?
Rb2 Ta2 Rb1 58.63(6) 2_655 1_556 ?
Rb1 Ta2 Rb1 138.61(9) 4 1_556 ?
Rb2 Ta2 Rb1 73.52(6) 2_665 1_556 ?

_refine_diff_density_max         3.462
_refine_diff_density_min         -1.476
_refine_diff_density_rms         0.326

####################################################################### 
# 
# 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_Pna21
_database_code_depnum_ccdc_archive 'CCDC 1878447'
_audit_update_record             
;
2018-11-10 deposited with the CCDC.
2018-12-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'O5 P Rb0.90 Ta0.10 Ti0.90'
_chemical_formula_weight         249.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0492 0.0322 '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'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.4688 1.6079 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ta Ta -5.7959 5.2718 '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                   12.9584(18)
_cell_length_b                   6.4968(9)
_cell_length_c                   10.5615(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     889.2(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3087
_cell_measurement_theta_min      36.97
_cell_measurement_theta_max      70.27

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.721
_exptl_crystal_F_000             923
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    34.068
_shelx_estimated_absorpt_T_min   0.149
_shelx_estimated_absorpt_T_max   0.199
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.149
_exptl_absorpt_correction_T_max  0.199
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER SMART APEXII'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3815
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         6.833
_diffrn_reflns_theta_max         70.265
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.819
_diffrn_reflns_point_group_measured_fraction_full 0.844
_reflns_number_total             1389
_reflns_number_gt                1384
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.600
_reflns_Friedel_fraction_max     0.651
_reflns_Friedel_fraction_full    0.680

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0470P)²+266.0336P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.75(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1389
_refine_ls_number_parameters     148
_refine_ls_number_restraints     568
_refine_ls_R_factor_all          0.1183
_refine_ls_R_factor_gt           0.1180
_refine_ls_wR_factor_ref         0.3065
_refine_ls_wR_factor_gt          0.3064
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
O1 O 0.487(3) 0.544(5) 0.468(3) 0.0136(14) Uani 1 1 d . U . . .
O2 O 0.516(3) 0.519(5) 0.239(4) 0.0145(17) Uani 1 1 d . U . . .
O3 O 0.406(2) 0.809(5) 0.322(4) 0.0128(15) Uani 1 1 d . U . . .
O4 O 0.598(2) 0.794(5) 0.368(3) 0.013(2) Uani 1 1 d . U . . .
O5 O 0.384(2) 0.191(5) 0.571(4) 0.0141(15) Uani 1 1 d . U . . .
O6 O 0.385(2) 0.817(5) 0.626(3) 0.0128(15) Uani 1 1 d . U . . .
O7 O 0.248(3) 0.953(5) 0.490(4) 0.0129(19) Uani 1 1 d . U . . .
O8 O 0.251(3) 0.050(5) 0.717(4) 0.013(2) Uani 1 1 d . U . . .
O9 O 0.281(3) 0.460(5) 0.733(3) 0.0133(16) Uani 1 1 d . U . . .
O10 O 0.276(3) 0.549(5) 0.477(3) 0.0129(15) Uani 1 1 d . U . . .
P1 P 0.5003(9) 0.6641(16) 0.3452(15) 0.0122(13) Uani 1 1 d . U . . .
P2 P 0.3187(8) 1.0021(19) 0.5983(14) 0.0121(15) Uani 1 1 d . U . . .
Rb1 Rb 0.3956(4) 0.1895(8) 0.1616(6) 0.0178(13) Uani 0.906(11) 1 d . U P A .
Rb2 Rb 0.6142(4) 0.2142(7) 0.4124(7) 0.0188(12) Uani 0.893(10) 1 d . U P A .
Ti1 Ti 0.3723(4) 0.5017(11) 0.5865(8) 0.0131(11) Uani 0.893(10) 1 d . U P A 1
Ti2 Ti 0.2486(5) 0.2654(10) 0.8384(9) 0.0131(14) Uani 0.906(11) 1 d . U P A 1
Ta1 Ta 0.3723(4) 0.5017(11) 0.5865(8) 0.0131(11) Uani 0.107(10) 1 d . U P A 2
Ta2 Ta 0.2486(5) 0.2654(10) 0.8384(9) 0.0131(14) Uani 0.094(11) 1 d . U P A 2


_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
O1 P1 1.52(4) . ?
O1 Ta1 1.96(4) . ?
O1 Ti1 1.96(4) . ?
O1 Rb2 2.77(3) . ?
O1 Rb1 3.08(4) 2_665 ?
O2 P1 1.48(4) . ?
O2 Ti1 2.17(4) 2_664 ?
O2 Rb1 2.77(4) . ?
O2 Rb2 2.98(4) . ?
O3 P1 1.56(3) . ?
O3 Ti2 2.04(3) 4_554 ?
O3 Rb1 3.00(3) 1_565 ?
O4 P1 1.54(3) . ?
O4 Ti2 2.05(3) 2_664 ?
O4 Rb2 2.78(3) 1_565 ?
O4 Rb1 3.11(4) 2_665 ?
O5 P2 1.52(4) 1_545 ?
O5 Ta1 2.03(4) . ?
O5 Ti1 2.03(4) . ?
O5 Rb2 3.42(3) . ?
O6 P2 1.51(4) . ?
O6 Ta1 2.10(4) . ?
O6 Ti1 2.10(4) . ?
O6 Rb1 2.86(3) 2_665 ?
O6 Rb2 3.04(4) 2_665 ?
O7 P2 1.50(4) . ?
O7 Ti2 2.01(4) 4_554 ?
O7 Rb2 2.89(3) 3_465 ?
O7 Rb1 3.11(4) 4 ?
O8 P2 1.56(4) 1_545 ?
O8 Ti2 1.90(4) . ?
O8 Ta2 1.90(4) . ?
O8 Rb1 3.07(3) 4_545 ?
O8 Rb2 3.21(4) 2_655 ?
O9 Ta2 1.74(4) . ?
O9 Ti2 1.74(4) . ?
O9 Ti1 1.96(4) . ?
O9 Ta1 1.96(4) . ?
O9 Rb1 2.84(3) 4 ?
O9 Rb2 3.14(3) 2_665 ?
O10 Ta1 1.73(4) . ?
O10 Ti1 1.73(4) . ?
O10 Ti2 2.05(4) 4_554 ?
O10 Rb2 2.79(4) 3_455 ?
O10 Rb1 3.10(4) 4 ?
P1 Rb2 3.350(12) . ?
P1 Rb1 3.727(16) 2_665 ?
P1 Rb1 3.887(13) . ?
P1 Rb2 3.931(12) 1_565 ?
P2 Rb1 3.504(12) 4 ?
P2 Rb2 3.706(16) 2_665 ?
P2 Rb2 3.779(14) 3_465 ?
P2 Rb1 3.963(12) 2_665 ?
Rb1 Ti1 3.701(8) 2_664 ?
Rb1 Rb2 3.718(8) 2_654 ?
Rb2 Ti2 3.671(8) 2_654 ?

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
P1 O1 Ta1 134(2) . . ?
P1 O1 Ti1 134(2) . . ?
P1 O1 Rb2 98.5(16) . . ?
Ta1 O1 Rb2 118.6(15) . . ?
Ti1 O1 Rb2 118.6(15) . . ?
P1 O1 Rb1 102.9(17) . 2_665 ?
Ti1 O1 Rb1 91.8(12) . 2_665 ?
Rb2 O1 Rb1 106.5(11) . 2_665 ?
P1 O2 Ti1 134(2) . 2_664 ?
P1 O2 Rb1 129.6(19) . . ?
Ti1 O2 Rb1 96.2(13) 2_664 . ?
P1 O2 Rb2 90.9(17) . . ?
Ti1 O2 Rb2 97.4(12) 2_664 . ?
Rb1 O2 Rb2 84.7(9) . . ?
P1 O3 Ti2 132(2) . 4_554 ?
P1 O3 Rb1 128.6(17) . 1_565 ?
Ti2 O3 Rb1 96.7(12) 4_554 1_565 ?
P1 O4 Ti2 132(2) . 2_664 ?
P1 O4 Rb2 128.8(17) . 1_565 ?
Ti2 O4 Rb2 97.9(12) 2_664 1_565 ?
P1 O4 Rb1 101.2(17) . 2_665 ?
Ti2 O4 Rb1 97.5(12) 2_664 2_665 ?
Rb2 O4 Rb1 78.1(9) 1_565 2_665 ?
P2 O5 Ta1 138(2) 1_545 . ?
P2 O5 Ti1 138(2) 1_545 . ?
P2 O5 Rb2 127.9(18) 1_545 . ?
Ta1 O5 Rb2 93.5(12) . . ?
Ti1 O5 Rb2 93.5(12) . . ?
P2 O6 Ta1 134(2) . . ?
P2 O6 Ti1 134(2) . . ?
P2 O6 Rb1 127.4(18) . 2_665 ?
Ti1 O6 Rb1 95.2(12) . 2_665 ?
P2 O6 Rb2 104.2(18) . 2_665 ?
Ti1 O6 Rb2 97.5(13) . 2_665 ?
Rb1 O6 Rb2 82.2(9) 2_665 2_665 ?
P2 O7 Ti2 136(2) . 4_554 ?
P2 O7 Rb2 115.2(18) . 3_465 ?
Ti2 O7 Rb2 104.1(14) 4_554 3_465 ?
P2 O7 Rb1 92.1(17) . 4 ?
Ti2 O7 Rb1 98.2(12) 4_554 4 ?
Rb2 O7 Rb1 102.7(10) 3_465 4 ?
P2 O8 Ti2 134(2) 1_545 . ?
P2 O8 Ta2 134(2) 1_545 . ?
P2 O8 Rb1 92.7(16) 1_545 4_545 ?
Ti2 O8 Rb1 133.0(16) . 4_545 ?
P2 O8 Rb2 95.8(15) 1_545 2_655 ?
Ti2 O8 Rb2 88.0(13) . 2_655 ?
Rb1 O8 Rb2 93.0(9) 4_545 2_655 ?
Ti2 O9 Ti1 139(2) . . ?
Ta2 O9 Ta1 139(2) . . ?
Ti2 O9 Rb1 110.9(15) . 4 ?
Ti1 O9 Rb1 101.8(14) . 4 ?
Ti2 O9 Rb2 102.1(15) . 2_665 ?
Ti1 O9 Rb2 97.1(13) . 2_665 ?
Rb1 O9 Rb2 99.0(10) 4 2_665 ?
Ta1 O10 Ti2 135(2) . 4_554 ?
Ti1 O10 Ti2 135(2) . 4_554 ?
Ti1 O10 Rb2 126.7(17) . 3_455 ?
Ti2 O10 Rb2 97.3(13) 4_554 3_455 ?
Ti1 O10 Rb1 98.4(15) . 4 ?
Ti2 O10 Rb1 97.6(13) 4_554 4 ?
Rb2 O10 Rb1 78.0(9) 3_455 4 ?
O2 P1 O1 109.7(19) . . ?
O2 P1 O4 111(2) . . ?
O1 P1 O4 104(2) . . ?
O2 P1 O3 112(2) . . ?
O1 P1 O3 111(2) . . ?
O4 P1 O3 109.5(16) . . ?
O2 P1 Rb2 63.0(15) . . ?
O1 P1 Rb2 54.7(13) . . ?
O4 P1 Rb2 94.8(13) . . ?
O3 P1 Rb2 154.8(13) . . ?
O2 P1 Rb1 142.5(15) . 2_665 ?
O1 P1 Rb1 53.6(14) . 2_665 ?
O4 P1 Rb1 54.9(14) . 2_665 ?
O3 P1 Rb1 105.6(15) . 2_665 ?
Rb2 P1 Rb1 82.7(3) . 2_665 ?
O2 P1 Rb1 33.3(14) . . ?
O1 P1 Rb1 88.9(14) . . ?
O4 P1 Rb1 142.9(14) . . ?
O3 P1 Rb1 97.4(14) . . ?
Rb2 P1 Rb1 64.4(2) . . ?
Rb1 P1 Rb1 140.9(4) 2_665 . ?
O2 P1 Rb2 131.6(15) . 1_565 ?
O1 P1 Rb2 110.6(14) . 1_565 ?
O4 P1 Rb2 33.4(12) . 1_565 ?
O3 P1 Rb2 76.8(12) . 1_565 ?
Rb2 P1 Rb2 126.1(4) . 1_565 ?
Rb1 P1 Rb2 58.0(2) 2_665 1_565 ?
Rb1 P1 Rb2 160.4(5) . 1_565 ?
O7 P2 O5 112(2) . 1_565 ?
O7 P2 O6 109(2) . . ?
O5 P2 O6 111.0(17) 1_565 . ?
O7 P2 O8 107.9(19) . 1_565 ?
O5 P2 O8 108(2) 1_565 1_565 ?
O6 P2 O8 109(2) . 1_565 ?
O7 P2 Rb1 62.6(14) . 4 ?
O5 P2 Rb1 161.2(14) 1_565 4 ?
O6 P2 Rb1 87.5(14) . 4 ?
O8 P2 Rb1 60.9(13) 1_565 4 ?
O7 P2 Rb2 138.3(15) . 2_665 ?
O5 P2 Rb2 110.1(16) 1_565 2_665 ?
O6 P2 Rb2 52.6(14) . 2_665 ?
O8 P2 Rb2 59.4(13) 1_565 2_665 ?
Rb1 P2 Rb2 78.2(3) 4 2_665 ?
O7 P2 Rb2 43.7(13) . 3_465 ?
O5 P2 Rb2 84.2(14) 1_565 3_465 ?
O6 P2 Rb2 152.9(15) . 3_465 ?
O8 P2 Rb2 85.6(14) 1_565 3_465 ?
Rb1 P2 Rb2 80.0(2) 4 3_465 ?
Rb2 P2 Rb2 144.6(4) 2_665 3_465 ?
O7 P2 Rb1 129.3(14) . 2_665 ?
O5 P2 Rb1 76.3(13) 1_565 2_665 ?
O6 P2 Rb1 35.1(13) . 2_665 ?
O8 P2 Rb1 117.1(14) 1_565 2_665 ?
Rb1 P2 Rb1 121.8(3) 4 2_665 ?
Rb2 P2 Rb1 60.7(2) 2_665 2_665 ?
Rb2 P2 Rb1 153.6(4) 3_465 2_665 ?
O2 Rb1 O9 141.4(11) . 4_544 ?
O2 Rb1 O6 59.6(10) . 2_664 ?
O9 Rb1 O6 145.9(10) 4_544 2_664 ?
O2 Rb1 O3 116.3(10) . 1_545 ?
O9 Rb1 O3 57.0(9) 4_544 1_545 ?
O6 Rb1 O3 90.9(9) 2_664 1_545 ?
O2 Rb1 O8 72.7(10) . 4_554 ?
O9 Rb1 O8 81.4(10) 4_544 4_554 ?
O6 Rb1 O8 130.5(10) 2_664 4_554 ?
O3 Rb1 O8 123.4(10) 1_545 4_554 ?
O2 Rb1 O1 58.9(10) . 2_664 ?
O9 Rb1 O1 150.5(10) 4_544 2_664 ?
O6 Rb1 O1 55.4(10) 2_664 2_664 ?
O3 Rb1 O1 144.6(9) 1_545 2_664 ?
O8 Rb1 O1 90.1(9) 4_554 2_664 ?
O2 Rb1 O10 144.9(10) . 4_544 ?
O9 Rb1 O10 55.4(9) 4_544 4_544 ?
O6 Rb1 O10 128.6(10) 2_664 4_544 ?
O3 Rb1 O10 98.4(9) 1_545 4_544 ?
O8 Rb1 O10 84.3(10) 4_554 4_544 ?
O1 Rb1 O10 95.9(9) 2_664 4_544 ?
O2 Rb1 O4 104.6(10) . 2_664 ?
O9 Rb1 O4 107.8(9) 4_544 2_664 ?
O6 Rb1 O4 80.9(9) 2_664 2_664 ?
O3 Rb1 O4 126.3(10) 1_545 2_664 ?
O8 Rb1 O4 100.3(9) 4_554 2_664 ?
O1 Rb1 O4 45.9(9) 2_664 2_664 ?
O10 Rb1 O4 53.2(9) 4_544 2_664 ?
O2 Rb1 O7 94.7(10) . 4_544 ?
O9 Rb1 O7 87.8(10) 4_544 4_544 ?
O6 Rb1 O7 121.5(10) 2_664 4_544 ?
O3 Rb1 O7 144.2(9) 1_545 4_544 ?
O8 Rb1 O7 47.3(9) 4_554 4_544 ?
O1 Rb1 O7 66.3(9) 2_664 4_544 ?
O10 Rb1 O7 50.7(9) 4_544 4_544 ?
O4 Rb1 O7 54.1(9) 2_664 4_544 ?
O2 Rb1 P2 93.1(8) . 4_544 ?
O9 Rb1 P2 73.4(7) 4_544 4_544 ?
O6 Rb1 P2 140.3(7) 2_664 4_544 ?
O3 Rb1 P2 128.5(7) 1_545 4_544 ?
O8 Rb1 P2 26.4(7) 4_554 4_544 ?
O1 Rb1 P2 86.5(7) 2_664 4_544 ?
O10 Rb1 P2 58.8(7) 4_544 4_544 ?
O4 Rb1 P2 79.1(6) 2_664 4_544 ?
O7 Rb1 P2 25.4(7) 4_544 4_544 ?
O2 Rb1 Ti1 35.6(8) . 2_664 ?
O9 Rb1 Ti1 176.9(8) 4_544 2_664 ?
O6 Rb1 Ti1 34.4(7) 2_664 2_664 ?
O3 Rb1 Ti1 122.0(6) 1_545 2_664 ?
O8 Rb1 Ti1 97.4(6) 4_554 2_664 ?
O1 Rb1 Ti1 32.0(7) 2_664 2_664 ?
O10 Rb1 Ti1 127.5(7) 4_544 2_664 ?
O4 Rb1 Ti1 75.3(6) 2_664 2_664 ?
O7 Rb1 Ti1 93.6(6) 4_544 2_664 ?
P2 Rb1 Ti1 106.8(3) 4_544 2_664 ?
O2 Rb1 Rb2 140.6(8) . 2_654 ?
O9 Rb1 Rb2 77.9(7) 4_544 2_654 ?
O6 Rb1 Rb2 85.9(7) 2_664 2_654 ?
O3 Rb1 Rb2 79.7(7) 1_545 2_654 ?
O8 Rb1 Rb2 130.6(7) 4_554 2_654 ?
O1 Rb1 Rb2 86.8(7) 2_664 2_654 ?
O10 Rb1 Rb2 47.3(7) 4_544 2_654 ?
O4 Rb1 Rb2 47.0(6) 2_664 2_654 ?
O7 Rb1 Rb2 87.4(7) 4_544 2_654 ?
P2 Rb1 Rb2 104.3(3) 4_544 2_654 ?
Ti1 Rb1 Rb2 105.0(2) 2_664 2_654 ?
O1 Rb2 O4 138.9(10) . 1_545 ?
O1 Rb2 O10 150.4(11) . 3 ?
O4 Rb2 O10 59.8(10) 1_545 3 ?
O1 Rb2 O7 73.5(10) . 3_565 ?
O4 Rb2 O7 146.0(9) 1_545 3_565 ?
O10 Rb2 O7 86.4(10) 3 3_565 ?
O1 Rb2 O2 50.4(10) . . ?
O4 Rb2 O2 121.1(10) 1_545 . ?
O10 Rb2 O2 151.3(10) 3 . ?
O7 Rb2 O2 86.1(10) 3_565 . ?
O1 Rb2 O6 105.5(10) . 2_664 ?
O4 Rb2 O6 76.3(10) 1_545 2_664 ?
O10 Rb2 O6 101.6(10) 3 2_664 ?
O7 Rb2 O6 109.4(10) 3_565 2_664 ?
O2 Rb2 O6 55.5(10) . 2_664 ?
O1 Rb2 O9 82.2(10) . 2_664 ?
O4 Rb2 O9 126.2(10) 1_545 2_664 ?
O10 Rb2 O9 103.5(10) 3 2_664 ?
O7 Rb2 O9 53.8(10) 3_565 2_664 ?
O2 Rb2 O9 50.8(9) . 2_664 ?
O6 Rb2 O9 56.2(9) 2_664 2_664 ?
O1 Rb2 O8 151.3(10) . 2_654 ?
O4 Rb2 O8 53.6(9) 1_545 2_654 ?
O10 Rb2 O8 54.5(9) 3 2_654 ?
O7 Rb2 O8 104.8(9) 3_565 2_654 ?
O2 Rb2 O8 101.1(10) . 2_654 ?
O6 Rb2 O8 47.1(9) 2_664 2_654 ?
O9 Rb2 O8 74.7(9) 2_664 2_654 ?
O1 Rb2 P1 26.7(7) . . ?
O4 Rb2 P1 142.0(7) 1_545 . ?
O10 Rb2 P1 156.4(8) 3 . ?
O7 Rb2 P1 70.8(7) 3_565 . ?
O2 Rb2 P1 26.2(8) . . ?
O6 Rb2 P1 81.3(7) 2_664 . ?
O9 Rb2 P1 58.4(7) 2_664 . ?
O8 Rb2 P1 124.8(7) 2_654 . ?
O1 Rb2 O5 54.0(10) . . ?
O4 Rb2 O5 88.6(9) 1_545 . ?
O10 Rb2 O5 120.6(10) 3 . ?
O7 Rb2 O5 114.6(9) 3_565 . ?
O2 Rb2 O5 87.6(9) . . ?
O6 Rb2 O5 119.2(9) 2_664 . ?
O9 Rb2 O5 134.4(9) 2_664 . ?
O8 Rb2 O5 140.2(9) 2_654 . ?
P1 Rb2 O5 76.0(6) . . ?
O1 Rb2 Ti2 172.4(8) . 2_654 ?
O4 Rb2 Ti2 33.5(7) 1_545 2_654 ?
O10 Rb2 Ti2 33.7(7) 3 2_654 ?
O7 Rb2 Ti2 113.9(7) 3_565 2_654 ?
O2 Rb2 Ti2 129.8(7) . 2_654 ?
O6 Rb2 Ti2 74.3(7) 2_664 2_654 ?
O9 Rb2 Ti2 103.5(7) 2_664 2_654 ?
O8 Rb2 Ti2 31.2(7) 2_654 2_654 ?
P1 Rb2 Ti2 155.3(4) . 2_654 ?
O5 Rb2 Ti2 119.2(6) . 2_654 ?
O1 Rb2 P2 128.7(8) . 2_664 ?
O4 Rb2 P2 59.5(8) 1_545 2_664 ?
O10 Rb2 P2 79.0(7) 3 2_664 ?
O7 Rb2 P2 113.4(8) 3_565 2_664 ?
O2 Rb2 P2 78.6(8) . 2_664 ?
O6 Rb2 P2 23.2(7) 2_664 2_664 ?
O9 Rb2 P2 67.3(7) 2_664 2_664 ?
O8 Rb2 P2 24.8(7) 2_654 2_664 ?
P1 Rb2 P2 104.2(4) . 2_664 ?
O5 Rb2 P2 128.8(7) . 2_664 ?
Ti2 Rb2 P2 51.3(3) 2_654 2_664 ?
O10 Ti1 O1 95.4(16) . . ?
O10 Ti1 O9 97.0(15) . . ?
O1 Ti1 O9 167.4(14) . . ?
O10 Ti1 O5 100.2(16) . . ?
O1 Ti1 O5 91.8(14) . . ?
O9 Ti1 O5 88.4(15) . . ?
O10 Ti1 O6 91.0(15) . . ?
O1 Ti1 O6 85.8(14) . . ?
O9 Ti1 O6 91.6(14) . . ?
O5 Ti1 O6 168.7(13) . . ?
O10 Ti1 O2 171.8(16) . 2_665 ?
O1 Ti1 O2 88.5(13) . 2_665 ?
O9 Ti1 O2 78.9(15) . 2_665 ?
O5 Ti1 O2 86.9(14) . 2_665 ?
O6 Ti1 O2 82.1(13) . 2_665 ?
O10 Ti1 Rb1 129.3(12) . 2_665 ?
O1 Ti1 Rb1 56.2(10) . 2_665 ?
O9 Ti1 Rb1 113.2(11) . 2_665 ?
O5 Ti1 Rb1 119.6(9) . 2_665 ?
O6 Ti1 Rb1 50.4(9) . 2_665 ?
O2 Ti1 Rb1 48.2(10) 2_665 2_665 ?
O10 Ti1 Rb1 54.6(12) . 4 ?
O1 Ti1 Rb1 142.0(10) . 4 ?
O9 Ti1 Rb1 47.5(10) . 4 ?
O5 Ti1 Rb1 114.1(9) . 4 ?
O6 Ti1 Rb1 73.5(9) . 4 ?
O2 Ti1 Rb1 118.7(10) 2_665 4 ?
Rb1 Ti1 Rb1 121.9(2) 2_665 4 ?
O10 Ti1 Rb2 122.7(12) . 2_665 ?
O1 Ti1 Rb2 117.4(10) . 2_665 ?
O9 Ti1 Rb2 53.0(10) . 2_665 ?
O5 Ti1 Rb2 122.4(12) . 2_665 ?
O6 Ti1 Rb2 50.4(10) . 2_665 ?
O2 Ti1 Rb2 49.2(10) 2_665 2_665 ?
Rb1 Ti1 Rb2 61.25(16) 2_665 2_665 ?
Rb1 Ti1 Rb2 72.73(18) 4 2_665 ?
O10 Ti1 Rb2 33.4(12) . 3_455 ?
O1 Ti1 Rb2 112.6(11) . 3_455 ?
O9 Ti1 Rb2 79.4(11) . 3_455 ?
O5 Ti1 Rb2 71.6(10) . 3_455 ?
O6 Ti1 Rb2 119.5(9) . 3_455 ?
O2 Ti1 Rb2 149.6(10) 2_665 3_455 ?
Rb1 Ti1 Rb2 162.2(3) 2_665 3_455 ?
Rb1 Ti1 Rb2 56.53(14) 4 3_455 ?
Rb2 Ti1 Rb2 126.74(19) 2_665 3_455 ?
O10 Ti1 Rb2 109.3(12) . . ?
O1 Ti1 Rb2 36.5(10) . . ?
O9 Ti1 Rb2 138.8(10) . . ?
O5 Ti1 Rb2 56.7(10) . . ?
O6 Ti1 Rb2 118.2(9) . . ?
O2 Ti1 Rb2 78.1(10) 2_665 . ?
Rb1 Ti1 Rb2 73.79(15) 2_665 . ?
Rb1 Ti1 Rb2 161.9(3) 4 . ?
Rb2 Ti1 Rb2 125.29(19) 2_665 . ?
Rb2 Ti1 Rb2 105.6(2) 3_455 . ?
O9 Ti2 O8 95.8(16) . . ?
O9 Ti2 O7 93.5(16) . 4_545 ?
O8 Ti2 O7 169.7(16) . 4_545 ?
O9 Ti2 O3 94.9(15) . 4_545 ?
O8 Ti2 O3 93.4(15) . 4_545 ?
O7 Ti2 O3 90.3(14) 4_545 4_545 ?
O9 Ti2 O4 89.8(15) . 2_665 ?
O8 Ti2 O4 87.1(14) . 2_665 ?
O7 Ti2 O4 88.4(14) 4_545 2_665 ?
O3 Ti2 O4 175.2(16) 4_545 2_665 ?
O9 Ti2 O10 173.1(17) . 4_545 ?
O8 Ti2 O10 88.7(14) . 4_545 ?
O7 Ti2 O10 81.6(14) 4_545 4_545 ?
O3 Ti2 O10 90.0(14) 4_545 4_545 ?
O4 Ti2 O10 85.3(14) 2_665 4_545 ?
O9 Ti2 Rb2 129.5(12) . 2_655 ?
O8 Ti2 Rb2 60.8(11) . 2_655 ?
O7 Ti2 Rb2 109.6(10) 4_545 2_655 ?
O3 Ti2 Rb2 127.9(9) 4_545 2_655 ?
O4 Ti2 Rb2 48.6(9) 2_665 2_655 ?
O10 Ti2 Rb2 49.0(10) 4_545 2_655 ?
O9 Ti2 Rb1 44.0(11) . 4 ?
O8 Ti2 Rb1 102.0(11) . 4 ?
O7 Ti2 Rb1 87.8(10) 4_545 4 ?
O3 Ti2 Rb1 51.3(10) 4_545 4 ?
O4 Ti2 Rb1 133.2(10) 2_665 4 ?
O10 Ti2 Rb1 139.9(10) 4_545 4 ?
Rb2 Ti2 Rb1 162.5(3) 2_655 4 ?
O9 Ti2 Rb2 52.1(12) . 2_665 ?
O8 Ti2 Rb2 140.2(11) . 2_665 ?
O7 Ti2 Rb2 45.9(10) 4_545 2_665 ?
O3 Ti2 Rb2 110.2(10) 4_545 2_665 ?
O4 Ti2 Rb2 72.0(9) 2_665 2_665 ?
O10 Ti2 Rb2 121.6(11) 4_545 2_665 ?
Rb2 Ti2 Rb2 118.2(2) 2_655 2_665 ?
Rb1 Ti2 Rb2 72.26(16) 4 2_665 ?
O9 Ti2 Rb1 121.9(12) . 1_556 ?
O8 Ti2 Rb1 119.1(11) . 1_556 ?
O7 Ti2 Rb1 51.4(10) 4_545 1_556 ?
O3 Ti2 Rb1 124.6(11) 4_545 1_556 ?
O4 Ti2 Rb1 51.5(10) 2_665 1_556 ?
O10 Ti2 Rb1 51.3(10) 4_545 1_556 ?
Rb2 Ti2 Rb1 58.36(17) 2_655 1_556 ?
Rb1 Ti2 Rb1 138.7(3) 4 1_556 ?
Rb2 Ti2 Rb1 73.41(18) 2_665 1_556 ?
O10 Ta1 O1 95.4(16) . . ?
O10 Ta1 O9 97.0(15) . . ?
O1 Ta1 O9 167.4(14) . . ?
O10 Ta1 O5 100.2(16) . . ?
O1 Ta1 O5 91.8(14) . . ?
O9 Ta1 O5 88.4(15) . . ?
O10 Ta1 O6 91.0(15) . . ?
O1 Ta1 O6 85.8(14) . . ?
O9 Ta1 O6 91.6(14) . . ?
O5 Ta1 O6 168.7(13) . . ?
O10 Ta1 O2 171.8(16) . 2_665 ?
O1 Ta1 O2 88.5(13) . 2_665 ?
O9 Ta1 O2 78.9(15) . 2_665 ?
O5 Ta1 O2 86.9(14) . 2_665 ?
O6 Ta1 O2 82.1(13) . 2_665 ?
O10 Ta1 Rb1 129.3(12) . 2_665 ?
O1 Ta1 Rb1 56.2(10) . 2_665 ?
O9 Ta1 Rb1 113.2(11) . 2_665 ?
O5 Ta1 Rb1 119.6(9) . 2_665 ?
O6 Ta1 Rb1 50.4(9) . 2_665 ?
O2 Ta1 Rb1 48.2(10) 2_665 2_665 ?
O10 Ta1 Rb1 54.6(12) . 4 ?
O1 Ta1 Rb1 142.0(10) . 4 ?
O9 Ta1 Rb1 47.5(10) . 4 ?
O5 Ta1 Rb1 114.1(9) . 4 ?
O6 Ta1 Rb1 73.5(9) . 4 ?
O2 Ta1 Rb1 118.7(10) 2_665 4 ?
Rb1 Ta1 Rb1 121.9(2) 2_665 4 ?
O10 Ta1 Rb2 122.7(12) . 2_665 ?
O1 Ta1 Rb2 117.4(10) . 2_665 ?
O9 Ta1 Rb2 53.0(10) . 2_665 ?
O5 Ta1 Rb2 122.4(12) . 2_665 ?
O6 Ta1 Rb2 50.4(10) . 2_665 ?
O2 Ta1 Rb2 49.2(10) 2_665 2_665 ?
Rb1 Ta1 Rb2 61.25(16) 2_665 2_665 ?
Rb1 Ta1 Rb2 72.73(18) 4 2_665 ?
O10 Ta1 Rb2 33.4(12) . 3_455 ?
O1 Ta1 Rb2 112.6(11) . 3_455 ?
O9 Ta1 Rb2 79.4(11) . 3_455 ?
O5 Ta1 Rb2 71.6(10) . 3_455 ?
O6 Ta1 Rb2 119.5(9) . 3_455 ?
O2 Ta1 Rb2 149.6(10) 2_665 3_455 ?
Rb1 Ta1 Rb2 162.2(3) 2_665 3_455 ?
Rb1 Ta1 Rb2 56.53(14) 4 3_455 ?
Rb2 Ta1 Rb2 126.74(19) 2_665 3_455 ?
O10 Ta1 Rb2 109.3(12) . . ?
O1 Ta1 Rb2 36.5(10) . . ?
O9 Ta1 Rb2 138.8(10) . . ?
O5 Ta1 Rb2 56.7(10) . . ?
O6 Ta1 Rb2 118.2(9) . . ?
O2 Ta1 Rb2 78.1(10) 2_665 . ?
Rb1 Ta1 Rb2 73.79(15) 2_665 . ?
Rb1 Ta1 Rb2 161.9(3) 4 . ?
Rb2 Ta1 Rb2 125.29(19) 2_665 . ?
Rb2 Ta1 Rb2 105.6(2) 3_455 . ?
O9 Ta2 O8 95.8(16) . . ?
O9 Ta2 O7 93.5(16) . 4_545 ?
O8 Ta2 O7 169.7(16) . 4_545 ?
O9 Ta2 O3 94.9(15) . 4_545 ?
O8 Ta2 O3 93.4(15) . 4_545 ?
O7 Ta2 O3 90.3(14) 4_545 4_545 ?
O9 Ta2 O4 89.8(15) . 2_665 ?
O8 Ta2 O4 87.1(14) . 2_665 ?
O7 Ta2 O4 88.4(14) 4_545 2_665 ?
O3 Ta2 O4 175.2(16) 4_545 2_665 ?
O9 Ta2 O10 173.1(17) . 4_545 ?
O8 Ta2 O10 88.7(14) . 4_545 ?
O7 Ta2 O10 81.6(14) 4_545 4_545 ?
O3 Ta2 O10 90.0(14) 4_545 4_545 ?
O4 Ta2 O10 85.3(14) 2_665 4_545 ?
O9 Ta2 Rb2 129.5(12) . 2_655 ?
O8 Ta2 Rb2 60.8(11) . 2_655 ?
O7 Ta2 Rb2 109.6(10) 4_545 2_655 ?
O3 Ta2 Rb2 127.9(9) 4_545 2_655 ?
O4 Ta2 Rb2 48.6(9) 2_665 2_655 ?
O10 Ta2 Rb2 49.0(10) 4_545 2_655 ?
O9 Ta2 Rb1 44.0(11) . 4 ?
O8 Ta2 Rb1 102.0(11) . 4 ?
O7 Ta2 Rb1 87.8(10) 4_545 4 ?
O3 Ta2 Rb1 51.3(10) 4_545 4 ?
O4 Ta2 Rb1 133.2(10) 2_665 4 ?
O10 Ta2 Rb1 139.9(10) 4_545 4 ?
Rb2 Ta2 Rb1 162.5(3) 2_655 4 ?
O9 Ta2 Rb2 52.1(12) . 2_665 ?
O8 Ta2 Rb2 140.2(11) . 2_665 ?
O7 Ta2 Rb2 45.9(10) 4_545 2_665 ?
O3 Ta2 Rb2 110.2(10) 4_545 2_665 ?
O4 Ta2 Rb2 72.0(9) 2_665 2_665 ?
O10 Ta2 Rb2 121.6(11) 4_545 2_665 ?
Rb2 Ta2 Rb2 118.2(2) 2_655 2_665 ?
Rb1 Ta2 Rb2 72.26(16) 4 2_665 ?
O9 Ta2 Rb1 121.9(12) . 1_556 ?
O8 Ta2 Rb1 119.1(11) . 1_556 ?
O7 Ta2 Rb1 51.4(10) 4_545 1_556 ?
O3 Ta2 Rb1 124.6(11) 4_545 1_556 ?
O4 Ta2 Rb1 51.5(10) 2_665 1_556 ?
O10 Ta2 Rb1 51.3(10) 4_545 1_556 ?
Rb2 Ta2 Rb1 58.36(17) 2_655 1_556 ?
Rb1 Ta2 Rb1 138.7(3) 4 1_556 ?
Rb2 Ta2 Rb1 73.41(18) 2_665 1_556 ?

_refine_diff_density_max         5.638
_refine_diff_density_min         -3.334
_refine_diff_density_rms         0.833

