#------------------------------------------------------------------------------
#$Date: 2017-12-27 01:36:48 +0200 (Wed, 27 Dec 2017) $
#$Revision: 204525 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/69/4126913.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4126913
loop_
_publ_author_name
'Zhang, Guanyun'
'Li, Wenyun'
'Liu, Caiyun'
'Jia, Jiong'
'Tung, Chen-Ho'
'Wang, Yifeng'
_publ_section_title
;
 Titanium-Oxide Host Clusters with Exchangeable Guests.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b10565
_journal_year                    2017
_chemical_formula_moiety         'C18 Cl6 N6 O60 Rb3 Ti12, 11.97(Cl), 9(O)'
_chemical_formula_sum            'C18 Cl18 N6 O79 Rb3 Ti12'
_chemical_formula_weight         3033.55
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_primary     direct
_audit_creation_date             2017-08-02
_audit_creation_method
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   18.3578(7)
_cell_length_b                   18.3578(7)
_cell_length_c                   62.096(4)
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    173
_cell_measurement_theta_max      28.992
_cell_measurement_theta_min      2.219
_cell_volume                     18123.2(15)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      173.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       83
_diffrn_reflns_limit_l_min       -80
_diffrn_reflns_number            74110
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.992
_diffrn_reflns_theta_min         0.984
_exptl_absorpt_coefficient_mu    2.441
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6429
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0858 before and 0.0509 after correction.
The Ratio of minimum to maximum transmission is 0.8620.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_description       block
_exptl_crystal_F_000             8778
_refine_diff_density_max         3.070
_refine_diff_density_min         -3.349
_refine_diff_density_rms         0.323
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         10265
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1535
_refine_ls_R_factor_gt           0.1242
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1561P)²+1735.3624P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3546
_refine_ls_wR_factor_ref         0.3685
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7274
_reflns_number_total             10265
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b10565_si_008.cif
_cod_data_source_block           r-3_sqd
_cod_original_cell_volume        18123.2(19)
_cod_database_code               4126913
_shelxl_version_number           2013-4
_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.
;
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(O21) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
2. Others
 Fixed Sof: Cl4(0.5) Cl8(0.5) Cl10(0.825) Cl3(0.5)
;
_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Rb1 Rb 0.0000 1.0000 0.0000 0.0258(5) Uani 1 6 d S T P
Rb2 Rb 0.0000 1.0000 0.06310(3) 0.0296(4) Uani 1 3 d S T P
Ti1 Ti 0.20577(11) 1.16830(10) 0.02911(3) 0.0136(4) Uani 1 1 d . . .
Ti2 Ti 0.16651(11) 0.95988(11) 0.02905(3) 0.0136(4) Uani 1 1 d . . .
Cl1 Cl 0.1607(2) 1.0544(2) 0.09694(5) 0.0359(7) Uani 1 1 d . . .
O1 O 0.1628(5) 0.9630(5) 0.00002(11) 0.0217(15) Uani 1 1 d . . .
O2 O 0.1798(4) 1.0620(4) 0.03607(11) 0.0179(14) Uani 1 1 d . . .
O3 O 0.0535(4) 0.8982(4) 0.03451(11) 0.0161(13) Uani 1 1 d . . .
O4 O 0.1739(5) 0.8489(5) 0.02983(13) 0.0223(15) Uani 1 1 d . . .
O5 O 0.2998(5) 1.0108(5) 0.02683(14) 0.0274(17) Uani 1 1 d . . .
O6 O 0.1970(5) 0.9542(5) 0.06265(12) 0.0241(16) Uani 1 1 d . . .
O7 O 0.3358(5) 1.2069(5) 0.02650(14) 0.0285(17) Uani 1 1 d . . .
O8 O 0.2574(4) 1.3000(4) 0.02959(12) 0.0191(14) Uani 1 1 d . . .
O9 O 0.2426(5) 1.1969(5) 0.06250(11) 0.0238(16) Uani 1 1 d . . .
O20 O 0.1500(11) 0.7021(11) -0.0065(2) 0.078(4) Uani 1 1 d . . .
N2 N 0.2472(10) 0.7577(10) 0.0302(3) 0.070(5) Uani 1 1 d . . .
C4 C 0.1182(7) 0.7726(6) 0.03043(16) 0.0193(19) Uani 1 1 d . . .
C5 C 0.1505(8) 0.7097(7) 0.0319(2) 0.033(3) Uani 1 1 d . . .
C6 C 0.114(2) 0.643(2) 0.0176(5) 0.108(9) Uiso 1 1 d . . .
Rb3 Rb 0.3333 0.6667 0.10352(3) 0.0291(4) Uani 1 3 d S T P
Rb4 Rb 0.3333 0.6667 0.1667 0.0263(5) Uani 1 6 d S T P
Ti3 Ti 0.12749(11) 0.62927(11) 0.13753(3) 0.0137(4) Uani 1 1 d . . .
Ti4 Ti 0.16693(11) 0.46015(10) 0.13757(3) 0.0137(4) Uani 1 1 d . . .
Cl7 Cl 0.1727(2) 0.5604(2) 0.06982(5) 0.0368(7) Uani 1 1 d . . .
O10 O -0.0019(5) 0.5370(5) 0.13981(13) 0.0272(17) Uani 1 1 d . . .
O11 O 0.0752(5) 0.7086(5) 0.13660(12) 0.0210(15) Uani 1 1 d . . .
O12 O 0.0903(5) 0.6192(5) 0.10431(11) 0.0226(15) Uani 1 1 d . . .
O13 O 0.1339(5) 0.6296(5) 0.16684(11) 0.0214(15) Uani 1 1 d . . .
O14 O 0.2316(4) 0.7204(4) 0.13193(11) 0.0159(13) Uani 1 1 d . . .
O15 O 0.1535(5) 0.5480(4) 0.13048(11) 0.0184(14) Uani 1 1 d . . .
O16 O 0.0331(5) 0.3780(5) 0.13968(14) 0.0289(17) Uani 1 1 d . . .
O17 O 0.1360(5) 0.4237(5) 0.10432(12) 0.0262(16) Uani 1 1 d . . .
O18 O 0.1597(5) 0.3420(4) 0.13655(13) 0.0210(15) Uani 1 1 d . . .
O19 O 0.0343(11) 0.8169(11) 0.1720(3) 0.082(4) Uani 1 1 d . . .
N1 N 0.0907(11) 0.9136(11) 0.1335(3) 0.066(4) Uani 1 1 d . . .
C1 C 0.1063(6) 0.7861(7) 0.13595(16) 0.0185(19) Uani 1 1 d . . .
C2 C 0.0443(7) 0.8172(7) 0.1338(2) 0.028(2) Uani 1 1 d . . .
C3 C -0.0211(15) 0.7828(15) 0.1524(4) 0.077(6) Uiso 1 1 d . . .
Cl4 Cl 0.3954(5) 1.0163(6) 0.06673(19) 0.067(3) Uani 0.5 1 d . . .
Cl8 Cl 0.3625(4) 0.9127(5) 0.00047(12) 0.0422(15) Uani 0.5 1 d . . .
Cl6 Cl 0.3333 0.6667 0.0102(2) 0.081(3) Uani 1 3 d S T P
Cl2 Cl 0.0000 1.0000 0.15662(18) 0.074(2) Uani 1 3 d S T P
Cl10 Cl -0.0299(4) 0.2157(4) 0.16519(12) 0.0780(18) Uani 0.825 1 d . . .
Cl3 Cl 0.3509(6) 1.0627(5) 0.09970(15) 0.058(2) Uani 0.5 1 d . . .
Cl5 Cl 0.1127(2) 0.7795(2) 0.08338(5) 0.0355(7) Uani 1 1 d . . .
O21 O -0.0621(14) 0.8674(17) 0.1997(3) 0.133(8) Uani 1 1 d . U .
O23 O 0.2142(17) 0.6118(17) -0.0354(4) 0.145(9) Uiso 1 1 d . . .
O22 O -0.2032(17) 0.7424(15) 0.2321(3) 0.135(9) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
Rb Rb -0.9393 2.9676 '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'
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
O1 Rb1 O1 180.0 12_665 3_465
O1 Rb1 O1 60.000(1) 2_675 10_575
O1 Rb1 O1 120.000(1) 2_675 .
O1 Rb1 O1 120.000(1) 12_665 11_455
O1 Rb1 O1 120.000(1) 3_465 .
O1 Rb1 O1 60.000(1) 3_465 11_455
O1 Rb1 O1 120.000(1) 11_455 10_575
O1 Rb1 O1 60.0 12_665 2_675
O1 Rb1 O1 60.000(1) 12_665 .
O1 Rb1 O1 120.000(1) 3_465 2_675
O1 Rb1 O1 60.0 11_455 .
O1 Rb1 O1 180.0 11_455 2_675
O1 Rb1 O1 180.0 10_575 .
O1 Rb1 O1 60.000(1) 3_465 10_575
O1 Rb1 O1 120.000(1) 12_665 10_575
O3 Rb1 O1 131.23(17) 11_455 12_665
O3 Rb1 O1 131.12(16) 10_575 .
O3 Rb1 O1 89.87(17) 11_455 10_575
O3 Rb1 O1 48.77(17) 2_675 12_665
O3 Rb1 O1 48.77(17) 10_575 2_675
O3 Rb1 O1 89.87(17) 10_575 12_665
O3 Rb1 O1 48.77(17) 3_465 10_575
O3 Rb1 O1 48.88(16) 12_665 12_665
O3 Rb1 O1 131.12(16) 11_455 2_675
O3 Rb1 O1 131.12(16) 3_465 12_665
O3 Rb1 O1 89.87(17) 3_465 2_675
O3 Rb1 O1 90.13(17) . 12_665
O3 Rb1 O1 48.88(16) 10_575 10_575
O3 Rb1 O1 48.77(17) 11_455 3_465
O3 Rb1 O1 90.13(17) 11_455 .
O3 Rb1 O1 131.23(17) 2_675 3_465
O3 Rb1 O1 48.88(16) . .
O3 Rb1 O1 90.13(17) 10_575 3_465
O3 Rb1 O1 48.88(16) 2_675 2_675
O3 Rb1 O1 131.12(16) 12_665 3_465
O3 Rb1 O1 90.13(17) 12_665 2_675
O3 Rb1 O1 48.88(16) 3_465 3_465
O3 Rb1 O1 131.23(17) . 2_675
O3 Rb1 O1 89.87(17) . 3_465
O3 Rb1 O1 90.13(17) 2_675 10_575
O3 Rb1 O1 48.88(16) 11_455 11_455
O3 Rb1 O1 131.23(17) 12_665 10_575
O3 Rb1 O1 131.12(16) 2_675 11_455
O3 Rb1 O1 131.12(16) . 10_575
O3 Rb1 O1 131.23(17) 10_575 11_455
O3 Rb1 O1 89.87(17) 2_675 .
O3 Rb1 O1 89.87(17) 12_665 11_455
O3 Rb1 O1 48.76(17) 12_665 .
O3 Rb1 O1 90.13(17) 3_465 11_455
O3 Rb1 O1 48.77(17) . 11_455
O3 Rb1 O1 131.24(17) 3_465 .
O3 Rb1 O3 97.64(18) 11_455 3_465
O3 Rb1 O3 180.00(18) 12_665 3_465
O3 Rb1 O3 97.64(18) 12_665 .
O3 Rb1 O3 82.36(18) 2_675 3_465
O3 Rb1 O3 82.36(18) 2_675 .
O3 Rb1 O3 97.64(18) 10_575 3_465
O3 Rb1 O3 82.36(18) 3_465 .
O3 Rb1 O3 180.00(18) 11_455 2_675
O3 Rb1 O3 97.64(18) 11_455 .
O3 Rb1 O3 82.36(18) 11_455 10_575
O3 Rb1 O3 180.0 10_575 .
O3 Rb1 O3 97.64(18) 2_675 10_575
O3 Rb1 O3 82.36(18) 10_575 12_665
O3 Rb1 O3 82.36(18) 11_455 12_665
O3 Rb1 O3 97.64(18) 2_675 12_665
Rb1 Rb2 Ti1 58.80(3) . 3_465
Rb1 Rb2 Ti1 58.80(3) . 2_675
Ti1 Rb2 Ti1 95.59(4) 2_675 3_465
Cl1 Rb2 Rb1 128.96(6) . .
Cl1 Rb2 Rb1 128.96(6) 3_465 .
Cl1 Rb2 Rb1 128.96(6) 2_675 .
Cl1 Rb2 Ti1 108.52(6) 3_465 2_675
Cl1 Rb2 Ti1 75.75(6) 3_465 3_465
Cl1 Rb2 Ti1 108.52(6) . 3_465
Cl1 Rb2 Ti1 154.93(6) . 2_675
Cl1 Rb2 Ti1 75.75(6) 2_675 2_675
Cl1 Rb2 Ti1 154.93(6) 2_675 3_465
Cl1 Rb2 Cl1 84.66(9) 3_465 .
Cl1 Rb2 Cl1 84.66(9) 3_465 2_675
Cl1 Rb2 Cl1 84.66(9) . 2_675
Cl1 Rb2 O2 68.98(13) 3_465 3_465
Cl1 Rb2 O2 130.91(13) 3_465 .
Cl1 Rb2 O2 130.35(13) 3_465 2_675
Cl1 Rb2 O2 68.98(13) . .
Cl1 Rb2 O2 130.91(13) 2_675 3_465
Cl1 Rb2 O2 130.35(13) . 3_465
Cl1 Rb2 O2 130.35(13) 2_675 .
Cl1 Rb2 O2 68.98(13) 2_675 2_675
Cl1 Rb2 O2 130.91(13) . 2_675
O2 Rb2 Rb1 59.98(12) 2_675 .
O2 Rb2 Rb1 59.98(12) 3_465 .
O2 Rb2 Rb1 59.98(12) . .
O2 Rb2 Ti1 26.06(12) 2_675 2_675
O2 Rb2 Ti1 112.61(13) 2_675 3_465
O2 Rb2 Ti1 26.06(12) 3_465 3_465
O2 Rb2 Ti1 74.72(12) 3_465 2_675
O2 Rb2 Ti1 74.72(12) . 3_465
O2 Rb2 Ti1 112.61(13) . 2_675
O2 Rb2 O2 97.16(16) . 3_465
O2 Rb2 O2 97.15(16) . 2_675
O2 Rb2 O2 97.16(16) 3_465 2_675
O3 Rb2 Rb1 54.70(13) . .
O3 Rb2 Rb1 54.69(13) 2_675 .
O3 Rb2 Rb1 54.69(13) 3_465 .
O3 Rb2 Ti1 107.64(14) . 2_675
O3 Rb2 Ti1 107.64(14) 2_675 3_465
O3 Rb2 Ti1 25.05(13) . 3_465
O3 Rb2 Ti1 25.05(12) 3_465 2_675
O3 Rb2 Ti1 72.82(13) 2_675 2_675
O3 Rb2 Ti1 72.83(13) 3_465 3_465
O3 Rb2 Cl1 92.44(14) 2_675 2_675
O3 Rb2 Cl1 92.44(14) 3_465 3_465
O3 Rb2 Cl1 176.33(15) 2_675 3_465
O3 Rb2 Cl1 176.33(15) 3_465 .
O3 Rb2 Cl1 176.33(15) . 2_675
O3 Rb2 Cl1 92.84(14) . 3_465
O3 Rb2 Cl1 92.84(14) 3_465 2_675
O3 Rb2 Cl1 92.44(14) . .
O3 Rb2 Cl1 92.85(14) 2_675 .
O3 Rb2 O2 50.03(17) 3_465 2_675
O3 Rb2 O2 50.02(17) 2_675 2_675
O3 Rb2 O2 114.68(19) 3_465 .
O3 Rb2 O2 50.02(17) 3_465 3_465
O3 Rb2 O2 114.68(19) . 2_675
O3 Rb2 O2 114.67(19) 2_675 3_465
O3 Rb2 O2 50.02(17) . .
O3 Rb2 O2 50.03(17) 2_675 .
O3 Rb2 O2 50.03(17) . 3_465
O3 Rb2 O3 89.94(19) . 3_465
O3 Rb2 O3 89.94(19) . 2_675
O3 Rb2 O3 89.94(19) 3_465 2_675
Rb1 Ti1 Rb2 58.62(3) . .
O1 Ti1 Rb1 59.2(2) 12_665 .
O1 Ti1 Rb2 117.9(3) 12_665 .
O1 Ti1 O2 101.6(3) 12_665 .
O1 Ti1 O3 98.3(3) 12_665 2_675
O1 Ti1 O7 88.2(3) 12_665 .
O1 Ti1 O8 93.3(3) 12_665 .
O1 Ti1 O9 166.8(3) 12_665 .
O2 Ti1 Rb1 68.4(2) . .
O2 Ti1 Rb2 54.3(2) . .
O2 Ti1 O3 96.9(3) . 2_675
O2 Ti1 O7 91.4(3) . .
O2 Ti1 O8 162.7(3) . .
O2 Ti1 O9 85.1(3) . .
O3 Ti1 Rb1 56.7(2) 2_675 .
O3 Ti1 Rb2 45.2(2) 2_675 .
O3 Ti1 O7 168.2(3) 2_675 .
O3 Ti1 O8 89.4(3) 2_675 .
O3 Ti1 O9 92.0(3) 2_675 .
O7 Ti1 Rb1 134.8(2) . .
O7 Ti1 Rb2 138.8(2) . .
O7 Ti1 O9 80.2(3) . .
O8 Ti1 Rb1 127.8(2) . .
O8 Ti1 Rb2 125.2(2) . .
O8 Ti1 O7 80.4(3) . .
O8 Ti1 O9 78.6(3) . .
O9 Ti1 Rb1 133.9(2) . .
O9 Ti1 Rb2 75.3(2) . .
Rb1 Ti2 Rb2 58.63(3) . .
O1 Ti2 Rb1 59.3(2) . .
O1 Ti2 Rb2 117.9(3) . .
O1 Ti2 O2 101.2(3) . .
O1 Ti2 O3 98.9(3) . .
O1 Ti2 O4 94.3(3) . .
O1 Ti2 O5 88.6(3) . .
O1 Ti2 O6 166.8(3) . .
O2 Ti2 Rb1 68.4(2) . .
O2 Ti2 Rb2 54.2(2) . .
O2 Ti2 O3 96.9(3) . .
O2 Ti2 O4 161.8(3) . .
O2 Ti2 O5 91.7(3) . .
O2 Ti2 O6 85.1(3) . .
O3 Ti2 Rb1 56.8(2) . .
O3 Ti2 Rb2 45.2(2) . .
O3 Ti2 O4 90.0(3) . .
O3 Ti2 O5 167.3(3) . .
O3 Ti2 O6 91.8(3) . .
O4 Ti2 Rb1 128.6(2) . .
O4 Ti2 Rb2 125.4(2) . .
O4 Ti2 O5 79.2(3) . .
O4 Ti2 O6 77.8(3) . .
O5 Ti2 Rb1 135.7(2) . .
O5 Ti2 Rb2 138.6(2) . .
O5 Ti2 O6 79.5(3) . .
O6 Ti2 Rb1 133.9(2) . .
O6 Ti2 Rb2 75.2(2) . .
Ti1 O1 Rb1 93.3(3) 11_455 .
Ti2 O1 Rb1 93.3(3) . .
Ti2 O1 Ti1 173.3(5) . 11_455
Ti1 O2 Rb2 99.7(3) . .
Ti1 O2 Ti2 151.6(4) . .
Ti2 O2 Rb2 99.7(3) . .
Rb2 O3 Rb1 75.82(15) . .
Ti1 O3 Rb1 95.6(3) 3_465 .
Ti1 O3 Rb2 109.7(3) 3_465 .
Ti2 O3 Rb1 95.5(3) . .
Ti2 O3 Rb2 109.8(3) . .
Ti2 O3 Ti1 140.4(4) . 3_465
C4 O4 Ti2 131.9(6) . .
C4 O8 Ti1 133.9(7) 2_675 .
O4 C4 C5 115.6(9) . .
O8 C4 O4 128.0(9) 3_465 .
O8 C4 C5 116.3(9) 3_465 .
N2 C5 C4 109.4(10) . .
C6 C5 N2 111.9(18) . .
C6 C5 C4 115.3(17) . .
C5 C6 O20 97(2) . .
Rb4 Rb3 Ti4 58.73(3) . .
Rb4 Rb3 Ti4 58.73(3) . 3_565
Ti4 Rb3 Ti4 95.50(4) 3_565 .
Cl7 Rb3 Rb4 128.86(6) 3_565 .
Cl7 Rb3 Rb4 128.86(6) 2_665 .
Cl7 Rb3 Rb4 128.85(6) . .
Cl7 Rb3 Ti4 109.01(6) 2_665 .
Cl7 Rb3 Ti4 75.47(6) . .
Cl7 Rb3 Ti4 154.42(6) 2_665 3_565
Cl7 Rb3 Ti4 154.42(6) 3_565 .
Cl7 Rb3 Ti4 75.47(6) 3_565 3_565
Cl7 Rb3 Ti4 109.01(6) . 3_565
Cl7 Rb3 Cl7 84.82(9) . 3_565
Cl7 Rb3 Cl7 84.82(9) . 2_665
Cl7 Rb3 Cl7 84.81(9) 3_565 2_665
Cl7 Rb3 O15 68.79(13) 3_565 3_565
Cl7 Rb3 O15 130.66(13) . 3_565
Cl7 Rb3 O15 130.50(13) 3_565 .
Cl7 Rb3 O15 130.50(13) . 2_665
Cl7 Rb3 O15 68.79(13) . .
Cl7 Rb3 O15 130.66(13) 3_565 2_665
Cl7 Rb3 O15 130.66(13) 2_665 .
Cl7 Rb3 O15 68.79(13) 2_665 2_665
Cl7 Rb3 O15 130.50(13) 2_665 3_565
O14 Rb3 Rb4 54.91(13) 3_565 .
O14 Rb3 Rb4 54.91(13) . .
O14 Rb3 Rb4 54.91(13) 2_665 .
O14 Rb3 Ti4 72.98(13) . .
O14 Rb3 Ti4 72.97(13) 3_565 3_565
O14 Rb3 Ti4 107.73(14) 3_565 .
O14 Rb3 Ti4 107.73(14) 2_665 3_565
O14 Rb3 Ti4 24.92(13) . 3_565
O14 Rb3 Ti4 24.93(13) 2_665 .
O14 Rb3 Cl7 92.15(14) 3_565 2_665
O14 Rb3 Cl7 92.15(14) 2_665 .
O14 Rb3 Cl7 92.67(14) 3_565 3_565
O14 Rb3 Cl7 92.67(14) 2_665 2_665
O14 Rb3 Cl7 176.22(15) . 2_665
O14 Rb3 Cl7 92.67(14) . .
O14 Rb3 Cl7 176.22(15) 2_665 3_565
O14 Rb3 Cl7 176.22(15) 3_565 .
O14 Rb3 Cl7 92.15(14) . 3_565
O14 Rb3 O14 90.24(19) . 2_665
O14 Rb3 O14 90.24(19) . 3_565
O14 Rb3 O14 90.25(19) 3_565 2_665
O14 Rb3 O15 49.81(17) 2_665 .
O14 Rb3 O15 114.97(19) . 2_665
O14 Rb3 O15 50.40(17) 3_565 3_565
O14 Rb3 O15 50.40(17) 2_665 2_665
O14 Rb3 O15 50.39(17) . .
O14 Rb3 O15 114.97(19) 2_665 3_565
O14 Rb3 O15 114.97(19) 3_565 .
O14 Rb3 O15 49.81(17) . 3_565
O14 Rb3 O15 49.81(17) 3_565 2_665
O15 Rb3 Rb4 60.07(12) 3_565 .
O15 Rb3 Rb4 60.07(12) . .
O15 Rb3 Rb4 60.07(12) 2_665 .
O15 Rb3 Ti4 25.86(12) 3_565 3_565
O15 Rb3 Ti4 74.92(12) 2_665 .
O15 Rb3 Ti4 25.86(12) . .
O15 Rb3 Ti4 112.52(13) 2_665 3_565
O15 Rb3 Ti4 112.53(13) 3_565 .
O15 Rb3 Ti4 74.92(12) . 3_565
O15 Rb3 O15 97.27(16) 3_565 2_665
O15 Rb3 O15 97.27(16) 3_565 .
O15 Rb3 O15 97.27(16) . 2_665
O13 Rb4 O13 60.002(2) 13_565 3_565
O13 Rb4 O13 60.000(2) 14_455 3_565
O13 Rb4 O13 60.002(2) 13_565 2_665
O13 Rb4 O13 180.0 14_455 2_665
O13 Rb4 O13 120.001(3) 3_565 2_665
O13 Rb4 O13 119.998(2) . 3_565
O13 Rb4 O13 59.999(2) . 15
O13 Rb4 O13 180.0 15 3_565
O13 Rb4 O13 119.997(2) 14_455 15
O13 Rb4 O13 119.999(2) . 2_665
O13 Rb4 O13 180.0 . 13_565
O13 Rb4 O13 60.002(2) 15 2_665
O13 Rb4 O13 119.999(2) 14_455 13_565
O13 Rb4 O13 120.001(2) 15 13_565
O13 Rb4 O13 60.001(2) . 14_455
O14 Rb4 O13 49.09(17) 15 15
O14 Rb4 O13 49.09(17) . .
O14 Rb4 O13 131.20(16) . 2_665
O14 Rb4 O13 90.13(17) 13_565 15
O14 Rb4 O13 48.80(16) . 14_455
O14 Rb4 O13 130.92(17) 3_565 15
O14 Rb4 O13 90.13(17) 3_565 2_665
O14 Rb4 O13 48.80(16) 2_665 15
O14 Rb4 O13 49.09(17) 3_565 3_565
O14 Rb4 O13 89.87(17) 14_455 .
O14 Rb4 O13 90.13(17) 15 14_455
O14 Rb4 O13 48.80(16) 15 .
O14 Rb4 O13 89.87(17) 15 2_665
O14 Rb4 O13 130.92(17) . 13_565
O14 Rb4 O13 89.87(17) 3_565 14_455
O14 Rb4 O13 90.13(17) 14_455 13_565
O14 Rb4 O13 131.20(16) 14_455 15
O14 Rb4 O13 49.09(17) 13_565 13_565
O14 Rb4 O13 131.20(17) 2_665 3_565
O14 Rb4 O13 48.80(16) 3_565 13_565
O14 Rb4 O13 49.08(17) 14_455 14_455
O14 Rb4 O13 89.87(17) 2_665 13_565
O14 Rb4 O13 131.20(16) 13_565 14_455
O14 Rb4 O13 130.91(17) 13_565 .
O14 Rb4 O13 130.91(17) 14_455 2_665
O14 Rb4 O13 131.20(16) 3_565 .
O14 Rb4 O13 48.80(16) 13_565 2_665
O14 Rb4 O13 90.13(17) 2_665 .
O14 Rb4 O13 49.09(17) 2_665 2_665
O14 Rb4 O13 90.13(17) . 3_565
O14 Rb4 O13 130.92(17) 2_665 14_455
O14 Rb4 O13 48.80(16) 14_455 3_565
O14 Rb4 O13 89.87(17) . 15
O14 Rb4 O13 130.91(17) 15 3_565
O14 Rb4 O13 89.87(17) 13_565 3_565
O14 Rb4 O13 131.20(16) 15 13_565
O14 Rb4 O14 82.11(17) 15 13_565
O14 Rb4 O14 97.89(17) 13_565 2_665
O14 Rb4 O14 82.11(17) 14_455 15
O14 Rb4 O14 82.12(17) . 3_565
O14 Rb4 O14 82.11(17) 14_455 13_565
O14 Rb4 O14 97.88(17) 14_455 3_565
O14 Rb4 O14 97.89(17) 15 2_665
O14 Rb4 O14 180.0 15 3_565
O14 Rb4 O14 82.12(17) 3_565 2_665
O14 Rb4 O14 97.89(17) 13_565 3_565
O14 Rb4 O14 97.88(17) . 15
O14 Rb4 O14 82.12(17) . 2_665
O14 Rb4 O14 180.0 . 13_565
O14 Rb4 O14 180.0 14_455 2_665
O14 Rb4 O14 97.88(17) . 14_455
Rb4 Ti3 Rb3 58.63(3) . .
O10 Ti3 Rb3 137.9(2) . .
O10 Ti3 Rb4 134.7(2) . .
O10 Ti3 O12 79.3(3) . .
O11 Ti3 Rb3 125.0(2) . .
O11 Ti3 Rb4 128.5(2) . .
O11 Ti3 O10 80.8(3) . .
O11 Ti3 O12 78.4(3) . .
O12 Ti3 Rb3 75.3(2) . .
O12 Ti3 Rb4 133.9(2) . .
O13 Ti3 Rb3 117.6(2) . .
O13 Ti3 Rb4 59.0(2) . .
O13 Ti3 O10 88.9(3) . .
O13 Ti3 O11 94.4(3) . .
O13 Ti3 O12 167.0(3) . .
O13 Ti3 O14 98.6(3) . .
O13 Ti3 O15 101.4(3) . .
O14 Ti3 Rb3 45.1(2) . .
O14 Ti3 Rb4 57.1(2) . .
O14 Ti3 O10 168.2(3) . .
O14 Ti3 O11 89.5(3) . .
O14 Ti3 O12 92.2(3) . .
O15 Ti3 Rb3 54.3(2) . .
O15 Ti3 Rb4 68.5(2) . .
O15 Ti3 O10 90.5(3) . .
O15 Ti3 O11 161.8(3) . .
O15 Ti3 O12 84.3(3) . .
O15 Ti3 O14 96.9(3) . .
Rb4 Ti4 Rb3 58.69(3) . .
O13 Ti4 Rb3 117.8(3) 15 .
O13 Ti4 Rb4 59.1(2) 15 .
O13 Ti4 O14 99.1(3) 15 2_665
O13 Ti4 O15 101.4(3) 15 .
O13 Ti4 O16 89.0(4) 15 .
O13 Ti4 O17 166.6(3) 15 .
O13 Ti4 O18 94.8(3) 15 .
O14 Ti4 Rb3 45.0(2) 2_665 .
O14 Ti4 Rb4 57.2(2) 2_665 .
O14 Ti4 O16 167.1(3) 2_665 .
O14 Ti4 O17 91.7(3) 2_665 .
O14 Ti4 O18 89.7(3) 2_665 .
O15 Ti4 Rb3 54.2(2) . .
O15 Ti4 Rb4 68.7(2) . .
O15 Ti4 O14 96.9(3) . 2_665
O15 Ti4 O16 91.3(3) . .
O15 Ti4 O17 84.9(3) . .
O15 Ti4 O18 161.2(3) . .
O16 Ti4 Rb3 138.3(2) . .
O16 Ti4 Rb4 135.6(2) . .
O16 Ti4 O17 79.0(3) . .
O17 Ti4 Rb3 75.5(2) . .
O17 Ti4 Rb4 134.2(2) . .
O18 Ti4 Rb3 125.1(2) . .
O18 Ti4 Rb4 128.8(2) . .
O18 Ti4 O16 79.5(3) . .
O18 Ti4 O17 77.3(3) . .
C1 O11 Ti3 133.3(7) . .
Ti3 O13 Rb4 93.4(3) . .
Ti4 O13 Rb4 93.7(3) 14_455 .
Ti4 O13 Ti3 172.9(5) 14_455 .
Rb3 O14 Rb4 75.76(16) . .
Ti3 O14 Rb3 109.8(3) . .
Ti3 O14 Rb4 95.2(3) . .
Ti4 O14 Rb3 110.0(3) 3_565 .
Ti4 O14 Rb4 95.2(3) 3_565 .
Ti4 O14 Ti3 140.1(4) 3_565 .
Ti3 O15 Rb3 99.4(3) . .
Ti4 O15 Rb3 99.9(3) . .
Ti4 O15 Ti3 151.3(4) . .
C1 O18 Ti4 133.1(7) 2_665 .
O11 C1 O18 127.2(9) . 3_565
O11 C1 C2 115.7(9) . .
O18 C1 C2 117.1(10) 3_565 .
N1 C2 C3 110.4(13) . .
C1 C2 N1 110.4(10) . .
C1 C2 C3 110.8(12) . .
O19 C3 C2 101.9(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rb1 O1 3.379(8) 12_665
Rb1 O1 3.379(8) .
Rb1 O1 3.379(8) 2_675
Rb1 O1 3.379(8) 3_465
Rb1 O1 3.379(8) 11_455
Rb1 O1 3.379(8) 10_575
Rb1 O3 3.298(7) 11_455
Rb1 O3 3.298(7) 3_465
Rb1 O3 3.298(7) .
Rb1 O3 3.298(7) 2_675
Rb1 O3 3.298(7) 10_575
Rb1 O3 3.298(7) 12_665
Rb2 Ti1 4.074(2) 2_675
Rb2 Ti1 4.074(2) 3_465
Rb2 Cl1 3.341(3) .
Rb2 Cl1 3.341(4) 3_465
Rb2 Cl1 3.341(3) 2_675
Rb2 O2 3.355(7) .
Rb2 O2 3.355(7) 2_675
Rb2 O2 3.355(7) 3_465
Rb2 O3 3.073(7) 3_465
Rb2 O3 3.073(7) 2_675
Rb2 O3 3.073(7) .
Ti1 O1 1.812(7) 12_665
Ti1 O2 1.815(7) .
Ti1 O3 1.832(7) 2_675
Ti1 O7 2.129(8) .
Ti1 O8 2.111(7) .
Ti1 O9 2.162(7) .
Ti2 O1 1.806(7) .
Ti2 O2 1.818(7) .
Ti2 O3 1.831(7) .
Ti2 O4 2.110(7) .
Ti2 O5 2.143(8) .
Ti2 O6 2.176(7) .
O1 Ti1 1.812(7) 11_455
O3 Ti1 1.832(7) 3_465
O4 C4 1.255(13) .
O8 C4 1.211(13) 2_675
O20 C6 1.77(4) .
N2 C5 1.54(2) .
C4 O8 1.211(13) 3_465
C4 C5 1.543(14) .
C5 C6 1.39(3) .
Rb3 Rb4 3.9212(19) .
Rb3 Ti4 4.074(2) .
Rb3 Ti4 4.074(2) 3_565
Rb3 Cl7 3.336(4) 2_665
Rb3 Cl7 3.336(4) 3_565
Rb3 Cl7 3.336(4) .
Rb3 O14 3.068(7) 3_565
Rb3 O14 3.068(7) 2_665
Rb3 O14 3.068(7) .
Rb3 O15 3.354(7) 3_565
Rb3 O15 3.354(7) .
Rb3 O15 3.354(7) 2_665
Rb4 O13 3.372(8) 3_565
Rb4 O13 3.372(8) 2_665
Rb4 O13 3.372(8) 13_565
Rb4 O13 3.372(8) .
Rb4 O13 3.372(8) 15
Rb4 O13 3.372(8) 14_455
Rb4 O14 3.310(7) 14_455
Rb4 O14 3.310(7) 2_665
Rb4 O14 3.310(7) .
Rb4 O14 3.310(7) 15
Rb4 O14 3.310(7) 13_565
Rb4 O14 3.310(7) 3_565
Ti3 O10 2.123(8) .
Ti3 O11 2.107(7) .
Ti3 O12 2.151(7) .
Ti3 O13 1.824(7) .
Ti3 O14 1.838(7) .
Ti3 O15 1.832(7) .
Ti4 O13 1.800(7) 15
Ti4 O14 1.827(7) 2_665
Ti4 O15 1.804(7) .
Ti4 O16 2.150(8) .
Ti4 O17 2.157(8) .
Ti4 O18 2.106(7) .
O11 C1 1.241(13) .
O13 Ti4 1.800(7) 14_455
O14 Ti4 1.827(7) 3_565
O18 C1 1.244(13) 2_665
O19 C3 1.50(3) .
N1 C2 1.53(2) .
C1 O18 1.244(13) 3_565
C1 C2 1.513(14) .
C2 C3 1.55(3) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Rb1 Ti1 O2 Rb2 -66.12(15) . .
Rb1 Ti1 O2 Ti2 66.2(9) . .
Rb1 Ti2 O2 Rb2 66.09(15) . .
Rb1 Ti2 O2 Ti1 -66.2(9) . .
Rb1 Ti2 O3 Rb2 -76.9(2) . .
Rb1 Ti2 O3 Ti1 105.7(7) . 3_465
Rb2 Ti1 O2 Ti2 132.3(10) . .
Rb2 Ti2 O1 Rb1 -1.1(3) . .
Rb2 Ti2 O2 Ti1 -132.3(10) . .
Rb2 Ti2 O3 Rb1 76.9(2) . .
Rb2 Ti2 O3 Ti1 -177.4(8) . 3_465
Ti2 O4 C4 O8 4.3(17) . 3_465
Ti2 O4 C4 C5 -177.3(8) . .
O1 Ti1 O2 Rb2 -116.1(3) 12_665 .
O1 Ti1 O2 Ti2 16.2(10) 12_665 .
O1 Ti2 O2 Rb2 116.5(3) . .
O1 Ti2 O2 Ti1 -15.9(10) . .
O1 Ti2 O3 Rb1 -43.9(3) . .
O1 Ti2 O3 Rb2 -120.8(3) . .
O1 Ti2 O3 Ti1 61.7(7) . 3_465
O2 Ti2 O1 Rb1 -56.4(3) . .
O2 Ti2 O3 Rb1 58.6(3) . .
O2 Ti2 O3 Rb2 -18.3(3) . .
O2 Ti2 O3 Ti1 164.3(6) . 3_465
O3 Ti1 O2 Rb2 -16.1(3) 2_675 .
O3 Ti1 O2 Ti2 116.3(9) 2_675 .
O3 Ti2 O1 Rb1 42.5(3) . .
O3 Ti2 O2 Rb2 15.9(3) . .
O3 Ti2 O2 Ti1 -116.4(9) . .
O4 Ti2 O1 Rb1 133.1(2) . .
O4 Ti2 O2 Rb2 -95.4(10) . .
O4 Ti2 O2 Ti1 132.2(10) . .
O4 Ti2 O3 Rb1 -138.3(3) . .
O4 Ti2 O3 Rb2 144.8(3) . .
O4 Ti2 O3 Ti1 -32.6(7) . 3_465
O4 C4 C5 N2 -5.1(16) . .
O4 C4 C5 C6 -132.2(18) . .
O5 Ti2 O1 Rb1 -147.9(3) . .
O5 Ti2 O2 Rb2 -154.7(3) . .
O5 Ti2 O2 Ti1 73.0(9) . .
O5 Ti2 O3 Rb1 -169.5(14) . .
O5 Ti2 O3 Rb2 113.7(15) . .
O5 Ti2 O3 Ti1 -63.8(18) . 3_465
O6 Ti2 O1 Rb1 -173.8(13) . .
O6 Ti2 O2 Rb2 -75.3(3) . .
O6 Ti2 O2 Ti1 152.3(9) . .
O6 Ti2 O3 Rb1 143.9(2) . .
O6 Ti2 O3 Rb2 67.0(3) . .
O6 Ti2 O3 Ti1 -110.5(6) . 3_465
O7 Ti1 O2 Rb2 155.4(3) . .
O7 Ti1 O2 Ti2 -72.2(9) . .
O8 Ti1 O2 Rb2 94.5(10) . .
O8 Ti1 O2 Ti2 -133.2(10) . .
O8 C4 C5 N2 173.5(12) 3_465 .
O8 C4 C5 C6 46(2) 3_465 .
O9 Ti1 O2 Rb2 75.4(3) . .
O9 Ti1 O2 Ti2 -152.3(9) . .
N2 C5 C6 O20 -62.2(19) . .
C4 C5 C6 O20 64(2) . .
Rb3 Ti3 O13 Rb4 0.5(3) . .
Rb3 Ti3 O14 Rb4 -76.7(2) . .
Rb3 Ti3 O14 Ti4 179.(1) . 3_565
Rb3 Ti3 O15 Ti4 131.8(10) . .
Rb3 Ti4 O15 Ti3 -131.7(10) . .
Rb4 Ti3 O14 Rb3 76.7(2) . .
Rb4 Ti3 O14 Ti4 -104.5(7) . 3_565
Rb4 Ti3 O15 Rb3 -66.08(15) . .
Rb4 Ti3 O15 Ti4 65.7(9) . .
Rb4 Ti4 O15 Rb3 66.02(15) . .
Rb4 Ti4 O15 Ti3 -65.7(9) . .
Ti3 O11 C1 O18 -3.2(17) . 3_565
Ti3 O11 C1 C2 175.7(7) . .
O10 Ti3 O13 Rb4 146.3(3) . .
O10 Ti3 O14 Rb3 -110.4(16) . .
O10 Ti3 O14 Rb4 172.9(15) . .
O10 Ti3 O14 Ti4 68.4(18) . 3_565
O10 Ti3 O15 Rb3 155.1(3) . .
O10 Ti3 O15 Ti4 -73.1(9) . .
O11 Ti3 O13 Rb4 -133.0(2) . .
O11 Ti3 O14 Rb3 -144.9(3) . .
O11 Ti3 O14 Rb4 138.4(3) . .
O11 Ti3 O14 Ti4 33.9(6) . 3_565
O11 Ti3 O15 Rb3 94.2(10) . .
O11 Ti3 O15 Ti4 -133.9(9) . .
O11 C1 C2 N1 179.2(11) . .
O11 C1 C2 C3 56.6(15) . .
O12 Ti3 O13 Rb4 171.4(13) . .
O12 Ti3 O14 Rb3 -66.6(3) . .
O12 Ti3 O14 Rb4 -143.3(2) . .
O12 Ti3 O14 Ti4 112.2(6) . 3_565
O12 Ti3 O15 Rb3 75.9(3) . .
O12 Ti3 O15 Ti4 -152.3(9) . .
O13 Ti3 O14 Rb3 120.7(3) . .
O13 Ti3 O14 Rb4 44.0(3) . .
O13 Ti3 O14 Ti4 -60.5(7) . 3_565
O13 Ti3 O15 Rb3 -115.9(3) . .
O13 Ti3 O15 Ti4 15.9(10) . .
O13 Ti4 O15 Rb3 116.1(3) 15 .
O13 Ti4 O15 Ti3 -15.6(10) 15 .
O14 Ti3 O13 Rb4 -42.9(3) . .
O14 Ti3 O15 Rb3 -15.6(3) . .
O14 Ti3 O15 Ti4 116.2(9) . .
O14 Ti4 O15 Rb3 15.3(3) 2_665 .
O14 Ti4 O15 Ti3 -116.4(9) 2_665 .
O15 Ti3 O13 Rb4 56.0(3) . .
O15 Ti3 O14 Rb3 18.0(3) . .
O15 Ti3 O14 Rb4 -58.7(3) . .
O15 Ti3 O14 Ti4 -163.2(6) . 3_565
O16 Ti4 O15 Rb3 -154.7(3) . .
O16 Ti4 O15 Ti3 73.6(9) . .
O17 Ti4 O15 Rb3 -75.8(3) . .
O17 Ti4 O15 Ti3 152.4(9) . .
O18 Ti4 O15 Rb3 -94.5(10) . .
O18 Ti4 O15 Ti3 133.7(9) . .
O18 C1 C2 N1 -1.7(15) 3_565 .
O18 C1 C2 C3 -124.4(13) 3_565 .
N1 C2 C3 O19 -63.3(17) . .
C1 C2 C3 O19 59.3(17) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.333 0.333 0.074 356 128 ' '
2 0.000 0.000 0.259 352 127 ' '
3 0.000 1.000 0.741 353 127 ' '
4 0.333 0.667 0.926 356 127 ' '
5 0.333 0.667 0.408 356 127 ' '
6 0.667 0.333 0.593 357 127 ' '
