#------------------------------------------------------------------------------
#$Date: 2020-06-04 04:13:56 +0300 (Thu, 04 Jun 2020) $
#$Revision: 252617 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/48/4134868.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_4134868
loop_
_publ_author_name
'Shi, Chao'
'Ma, Jia-Jun'
'Jiang, Jia-Ying'
'Hua, Miao-Miao'
'Xu, Qi'
'Yu, Hui'
'Zhang, Yi'
'Ye, Heng-Yun'
_publ_section_title
;
 Large Piezoelectric Response in Hybrid Rare-Earth Double Perovskite
 Relaxor Ferroelectrics.
;
_journal_issue                   21
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9634
_journal_page_last               9641
_journal_paper_doi               10.1021/jacs.0c00480
_journal_volume                  142
_journal_year                    2020
_chemical_absolute_configuration syn
_chemical_formula_sum            'C64 H128 La4 N32 O80 Rb4'
_chemical_formula_weight         3523.50
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3 :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   20.4511(3)
_cell_length_b                   20.4511(3)
_cell_length_c                   25.0437(7)
_cell_measurement_reflns_used    13010
_cell_measurement_temperature    253(2)
_cell_measurement_theta_max      28.3590
_cell_measurement_theta_min      1.9910
_cell_volume                     9071.2(3)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      253(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'rigaku synergy'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            21911
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.459
_diffrn_reflns_theta_min         2.439
_exptl_absorpt_coefficient_mu    3.110
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57878
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.935
_exptl_crystal_description       block
_exptl_crystal_F_000             5256
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.538
_refine_diff_density_min         -3.505
_refine_diff_density_rms         0.174
_refine_ls_abs_structure_details
;
 Flack x determined using 2922 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.110(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         8446
_refine_ls_number_restraints     181
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0878
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0002P)²+420.9303P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1714
_refine_ls_wR_factor_ref         0.1732
_reflns_Friedel_coverage         0.857
_reflns_Friedel_fraction_full    0.908
_reflns_Friedel_fraction_max     0.845
_reflns_number_gt                7912
_reflns_number_total             8446
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c00480_si_002.cif
_cod_data_source_block           (RM3HQ)2RbLa(NO3)6-T253K
_cod_depositor_comments
'Adding full bibliography for 4134868--4134872.cif.'
_cod_original_cell_volume        9071.1(4)
_cod_database_code               4134868
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-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
_atom_site_disorder_assembly
_atom_site_disorder_group
La2 La 0.81899(6) 0.68070(6) -0.74278(5) 0.0370(2) Uani 1 1 d . . . . .
La1 La 1.000000 1.000000 -1.38191(8) 0.0476(5) Uani 1 3 d S T P . .
Rb1 Rb 1.000000 1.000000 -0.92421(10) 0.0466(10) Uani 1 3 d S T P . .
Rb2 Rb 0.80387(11) 1.15088(13) -1.22927(13) 0.0684(7) Uani 1 1 d . . . . .
O1 O 0.8261(11) 0.7720(11) -0.6659(7) 0.064(5) Uani 1 1 d . . . . .
O2 O 0.8899(11) 0.7544(11) -0.8288(8) 0.061(5) Uani 1 1 d . . . . .
O3 O 0.6773(9) 0.5732(9) -0.7646(7) 0.052(4) Uani 1 1 d . . . . .
O4 O 0.7187(11) 0.7160(12) -0.7070(9) 0.071(6) Uani 1 1 d . . . . .
O5 O 0.9174(12) 0.6959(11) -0.6661(7) 0.063(5) Uani 1 1 d . . . . .
O6 O 0.7857(11) 0.5453(11) -0.7038(8) 0.060(5) Uani 1 1 d . . . . .
O7 O 0.9185(12) 0.6389(13) -0.7765(8) 0.069(6) Uani 1 1 d . . . . .
O8 O 0.8518(11) 0.8175(11) -0.7788(7) 0.069(5) Uani 1 1 d . . . . .
O9 O 0.7250(9) 0.6653(11) -0.8237(8) 0.061(5) Uani 1 1 d . . . . .
O10 O 0.8152(11) 0.5914(12) -0.8218(7) 0.062(5) Uani 1 1 d . . . . .
O11 O 0.9575(10) 0.7867(10) -0.7191(8) 0.066(5) Uani 1 1 d . . . . .
N5 N 0.8771(13) 0.5973(13) -0.8108(8) 0.055(6) Uani 1 1 d . U . . .
O13 O 0.7443(12) 0.6029(11) -0.6586(9) 0.069(5) Uani 1 1 d . . . . .
N4 N 0.7503(13) 0.5463(12) -0.6611(9) 0.062(7) Uani 1 1 d . . . . .
O16 O 0.9843(14) 1.0770(11) -1.3026(7) 0.077(6) Uani 1 1 d . . . . .
O17 O 1.0172(10) 0.9251(9) -1.4626(5) 0.045(4) Uani 1 1 d . U . . .
N3 N 0.9730(12) 0.7604(16) -0.6789(10) 0.066(7) Uani 1 1 d . . . . .
O19 O 0.9152(14) 0.8687(14) -0.8478(9) 0.085(7) Uani 1 1 d . U . . .
N7 N 0.8870(10) 0.8120(9) -0.8204(7) 0.037(4) Uani 1 1 d . U . . .
N1 N 1.0850(15) 0.9425(13) -1.4526(10) 0.063(6) Uani 1 1 d . . . . .
N2 N 0.6718(11) 0.6029(12) -0.8061(8) 0.045(5) Uani 1 1 d . U . . .
O24 O 0.7316(14) 0.7901(14) -0.6406(9) 0.088(7) Uani 1 1 d . . . . .
N6 N 0.7572(14) 0.7617(12) -0.6719(9) 0.055(6) Uani 1 1 d . U . . .
O26 O 0.6139(9) 0.5709(11) -0.8345(10) 0.076(6) Uani 1 1 d . U . . .
O27 O 0.8884(14) 1.0897(15) -1.2862(10) 0.097(8) Uani 1 1 d . . . . .
O28 O 0.7248(13) 0.4977(9) -0.6294(8) 0.080(7) Uani 1 1 d . . . . .
N10 N 0.9188(13) 1.0633(14) -1.3099(11) 0.066(7) Uani 1 1 d . U . . .
O30 O 1.0287(12) 0.7839(19) -0.6558(9) 0.105(10) Uani 1 1 d . . . . .
O31 O 0.9022(16) 0.5614(13) -0.8388(10) 0.093(8) Uani 1 1 d . . . . .
O32 O 1.1225(11) 0.9207(12) -1.4812(8) 0.075(6) Uani 1 1 d . U . . .
N9 N 0.666667 1.333333 -1.3486(12) 0.060(9) Uani 1 3 d S TU P . .
N8 N 0.8520(12) 1.2057(11) -0.9727(9) 0.059(5) Uani 1 1 d . . . . .
O91 O 0.689(4) 1.035(4) -0.944(3) 0.10(2) Uani 0.3333 1 d . U P . .
O91B O 0.771(3) 1.114(3) -1.091(2) 0.072(14) Uani 0.3333 1 d . U P A .
O91A O 0.897(3) 1.065(3) -0.997(2) 0.074(14) Uani 0.3333 1 d . U P . .
C35 C 0.7857(12) 1.0723(11) -1.0097(10) 0.050(5) Uani 1 1 d . . . . .
H35A H 0.763409 1.019967 -1.021948 0.060 Uiso 1 1 calc R U . . .
C36 C 0.7770(17) 1.179(2) -0.963(2) 0.14(2) Uani 1 1 d . . . . .
H36A H 0.759605 1.207722 -0.983473 0.173 Uiso 1 1 calc R U . . .
H36B H 0.768923 1.183851 -0.925487 0.173 Uiso 1 1 calc R U . . .
C39 C 0.882(2) 1.1659(15) -0.9451(12) 0.085(11) Uani 1 1 d . . . . .
H39A H 0.865166 1.156819 -0.908166 0.102 Uiso 1 1 calc R U . . .
H39B H 0.936430 1.192640 -0.946286 0.102 Uiso 1 1 calc R U . . .
C40 C 0.8573(17) 1.2031(15) -1.0336(10) 0.066(6) Uani 1 1 d . U . . .
H40A H 0.834534 1.230385 -1.049135 0.079 Uiso 1 1 calc R U . . .
H40B H 0.910255 1.229505 -1.043572 0.079 Uiso 1 1 calc R U . . .
C46 C 0.728(2) 1.0850(16) -0.9819(13) 0.090(11) Uani 1 1 d . . . . .
C47 C 0.848(3) 1.0918(19) -0.9772(12) 0.15(2) Uani 1 1 d . U . . .
C48 C 0.8218(14) 1.1283(14) -1.0570(12) 0.071(8) Uani 1 1 d . . . . .
C49 C 0.893(2) 1.2880(14) -0.9578(16) 0.100(12) Uani 1 1 d . . . . .
H49A H 0.945809 1.309235 -0.963956 0.150 Uiso 1 1 calc R U . . .
H49B H 0.874081 1.314159 -0.979310 0.150 Uiso 1 1 calc R U . . .
H49C H 0.884039 1.293266 -0.920808 0.150 Uiso 1 1 calc R U . . .
C37 C 0.719(3) 1.308(3) -1.3325(13) 0.117(16) Uani 1 1 d . . . . .
H37A H 0.769254 1.344390 -1.344537 0.140 Uiso 1 1 calc R U . . .
H37B H 0.704020 1.259864 -1.348624 0.140 Uiso 1 1 calc R U . . .
C38 C 0.666667 1.333333 -1.2473(13) 0.052(9) Uani 1 3 d S T P A .
H38A H 0.666668 1.333333 -1.208149 0.062 Uiso 1 3 calc R U P . .
C41 C 0.666667 1.333333 -1.4145(15) 0.089(18) Uani 1 3 d S T P . .
H41A H 0.634060 1.351020 -1.427272 0.134 Uiso 1 1 d R U . . .
C59 C 0.717(2) 1.3014(19) -1.2685(14) 0.101(12) Uani 1 1 d . . . . .
O20 O 1.1136(12) 0.9800(12) -1.4118(8) 0.067(5) Uani 1 1 d . . . . .
O92A O 0.666(3) 1.046(3) -1.171(2) 0.061(12) Uani 0.3333 1 d . U P A .
O92 O 0.659(3) 1.118(3) -1.1839(19) 0.058(11) Uani 0.3333 1 d . U P A .
O92B O 0.647(4) 1.066(4) -1.222(3) 0.087(18) Uani 0.3333 1 d . U P A 4
C84 C 0.500(4) 1.031(4) -1.084(3) 0.22(3) Uani 1 1 d . U . . .
C85 C 0.572(3) 0.993(2) -1.1959(16) 0.120(14) Uani 1 1 d . U . . .
C86 C 0.598(3) 1.046(3) -1.137(2) 0.126(14) Uani 1 1 d . U . . .
C87 C 0.483(2) 1.032(3) -1.1716(18) 0.107(12) Uani 1 1 d . U . . .
C88 C 0.568(3) 1.0831(15) -1.185(2) 0.15(2) Uani 1 1 d . U . . .
C89 C 0.472(4) 0.943(4) -1.195(3) 0.17(2) Uani 1 1 d . U . . .
C90 C 0.539(3) 0.984(3) -1.1069(19) 0.129(15) Uani 1 1 d . U . . .
C91 C 0.456(3) 1.057(3) -1.191(2) 0.145(18) Uani 1 1 d . U . . .
O41 O 0.8871(11) 1.0173(13) -1.3513(7) 0.065(5) Uani 1 1 d . . . . .
C82 C 0.968(3) 1.028(3) -1.1552(19) 0.114(14) Uani 1 1 d . U . . .
C97 C 0.956(3) 1.015(3) -1.099(2) 0.137(15) Uani 1 1 d . U . . .
O96 O 0.696(3) 1.233(3) -1.247(2) 0.068(14) Uani 0.3333 1 d . . P A .
C9 C 0.479(3) 0.906(6) -1.160(3) 0.24(4) Uani 1 1 d . U . . .
C99 C 0.982(4) 1.087(3) -1.171(2) 0.16(2) Uani 1 1 d . . . . .
O88 O 0.956(3) 0.993(3) -1.0346(18) 0.061(12) Uani 0.3333 1 d . U P . .
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'
H H 0.0000 0.0000 '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'
La La -0.2871 2.4523 '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
_geom_angle_publ_flag
O2 La2 O13 178.0(7) . . ?
O2 La2 O1 112.0(6) . . ?
O13 La2 O1 69.6(6) . . ?
O2 La2 O11 69.7(6) . . ?
O13 La2 O11 112.3(6) . . ?
O1 La2 O11 66.2(7) . . ?
O2 La2 O4 113.8(6) . . ?
O13 La2 O4 66.2(6) . . ?
O1 La2 O4 48.3(6) . . ?
O11 La2 O4 111.1(6) . . ?
O2 La2 O10 66.5(6) . . ?
O13 La2 O10 111.9(6) . . ?
O1 La2 O10 178.4(7) . . ?
O11 La2 O10 112.4(6) . . ?
O4 La2 O10 132.6(6) . . ?
O2 La2 O3 111.5(6) . . ?
O13 La2 O3 66.6(6) . . ?
O1 La2 O3 112.6(6) . . ?
O11 La2 O3 178.7(7) . . ?
O4 La2 O3 68.0(7) . . ?
O10 La2 O3 68.7(6) . . ?
O2 La2 O5 110.8(6) . . ?
O13 La2 O5 70.8(7) . . ?
O1 La2 O5 67.9(6) . . ?
O11 La2 O5 46.2(6) . . ?
O4 La2 O5 111.4(7) . . ?
O10 La2 O5 111.9(5) . . ?
O3 La2 O5 133.0(6) . . ?
O2 La2 O8 49.1(6) . . ?
O13 La2 O8 131.9(6) . . ?
O1 La2 O8 67.1(6) . . ?
O11 La2 O8 67.2(7) . . ?
O4 La2 O8 69.8(7) . . ?
O10 La2 O8 111.8(6) . . ?
O3 La2 O8 113.0(5) . . ?
O5 La2 O8 109.7(6) . . ?
O2 La2 O6 132.6(5) . . ?
O13 La2 O6 46.5(5) . . ?
O1 La2 O6 111.2(5) . . ?
O11 La2 O6 112.4(6) . . ?
O4 La2 O6 109.1(6) . . ?
O10 La2 O6 70.0(6) . . ?
O3 La2 O6 67.4(6) . . ?
O5 La2 O6 69.4(6) . . ?
O8 La2 O6 178.2(6) . . ?
O2 La2 O9 66.8(6) . . ?
O13 La2 O9 111.6(6) . . ?
O1 La2 O9 114.5(6) . . ?
O11 La2 O9 132.4(6) . . ?
O4 La2 O9 71.5(7) . . ?
O10 La2 O9 65.7(6) . . ?
O3 La2 O9 48.4(5) . . ?
O5 La2 O9 177.0(7) . . ?
O8 La2 O9 70.3(6) . . ?
O6 La2 O9 110.8(6) . . ?
O2 La2 O7 68.7(6) . . ?
O13 La2 O7 111.2(6) . . ?
O1 La2 O7 131.9(6) . . ?
O11 La2 O7 70.2(7) . . ?
O4 La2 O7 177.4(8) . . ?
O10 La2 O7 47.3(6) . . ?
O3 La2 O7 110.7(6) . . ?
O5 La2 O7 67.7(6) . . ?
O8 La2 O7 112.9(6) . . ?
O6 La2 O7 68.3(6) . . ?
O9 La2 O7 109.5(6) . . ?
O41 La1 O41 111.8(4) . 3_675 ?
O41 La1 O41 111.8(4) . 2_765 ?
O41 La1 O41 111.8(4) 3_675 2_765 ?
O41 La1 O16 112.9(6) . 3_675 ?
O41 La1 O16 47.5(7) 3_675 3_675 ?
O41 La1 O16 68.2(7) 2_765 3_675 ?
O41 La1 O16 68.2(7) . 2_765 ?
O41 La1 O16 112.9(6) 3_675 2_765 ?
O41 La1 O16 47.5(7) 2_765 2_765 ?
O16 La1 O16 70.0(7) 3_675 2_765 ?
O41 La1 O16 47.5(7) . . ?
O41 La1 O16 68.2(7) 3_675 . ?
O41 La1 O16 112.9(6) 2_765 . ?
O16 La1 O16 70.0(7) 3_675 . ?
O16 La1 O16 70.0(7) 2_765 . ?
O41 La1 O20 67.1(7) . 3_675 ?
O41 La1 O20 178.9(7) 3_675 3_675 ?
O41 La1 O20 68.7(7) 2_765 3_675 ?
O16 La1 O20 132.6(7) 3_675 3_675 ?
O16 La1 O20 66.6(6) 2_765 3_675 ?
O16 La1 O20 110.7(7) . 3_675 ?
O41 La1 O20 68.7(7) . 2_765 ?
O41 La1 O20 67.1(7) 3_675 2_765 ?
O41 La1 O20 178.9(7) 2_765 2_765 ?
O16 La1 O20 110.7(7) 3_675 2_765 ?
O16 La1 O20 132.6(7) 2_765 2_765 ?
O16 La1 O20 66.6(6) . 2_765 ?
O20 La1 O20 112.4(4) 3_675 2_765 ?
O41 La1 O20 178.9(7) . . ?
O41 La1 O20 68.7(7) 3_675 . ?
O41 La1 O20 67.1(7) 2_765 . ?
O16 La1 O20 66.6(6) 3_675 . ?
O16 La1 O20 110.7(7) 2_765 . ?
O16 La1 O20 132.6(7) . . ?
O20 La1 O20 112.4(4) 3_675 . ?
O20 La1 O20 112.4(4) 2_765 . ?
O41 La1 O17 132.7(6) . . ?
O41 La1 O17 111.1(6) 3_675 . ?
O41 La1 O17 68.1(6) 2_765 . ?
O16 La1 O17 110.3(5) 3_675 . ?
O16 La1 O17 111.1(6) 2_765 . ?
O16 La1 O17 178.9(6) . . ?
O20 La1 O17 70.0(6) 3_675 . ?
O20 La1 O17 112.4(5) 2_765 . ?
O20 La1 O17 47.3(5) . . ?
O41 La1 O17 68.1(6) . 3_675 ?
O41 La1 O17 132.7(6) 3_675 3_675 ?
O41 La1 O17 111.1(6) 2_765 3_675 ?
O16 La1 O17 178.9(6) 3_675 3_675 ?
O16 La1 O17 110.2(5) 2_765 3_675 ?
O16 La1 O17 111.1(6) . 3_675 ?
O20 La1 O17 47.3(5) 3_675 3_675 ?
O20 La1 O17 70.0(6) 2_765 3_675 ?
O20 La1 O17 112.4(5) . 3_675 ?
O17 La1 O17 68.7(5) . 3_675 ?
O41 La1 O17 111.1(6) . 2_765 ?
O41 La1 O17 68.1(6) 3_675 2_765 ?
O41 La1 O17 132.7(6) 2_765 2_765 ?
O16 La1 O17 111.1(6) 3_675 2_765 ?
O16 La1 O17 178.9(6) 2_765 2_765 ?
O16 La1 O17 110.3(5) . 2_765 ?
O20 La1 O17 112.4(5) 3_675 2_765 ?
O20 La1 O17 47.3(5) 2_765 2_765 ?
O20 La1 O17 70.0(6) . 2_765 ?
O17 La1 O17 68.7(5) . 2_765 ?
O17 La1 O17 68.7(5) 3_675 2_765 ?
O88 Rb1 O88 28.9(16) 3_675 2_765 ?
O88 Rb1 O88 28.9(16) 3_675 . ?
O88 Rb1 O88 28.9(16) 2_765 . ?
O88 Rb1 O19 117.1(11) 3_675 2_765 ?
O88 Rb1 O19 122.1(11) 2_765 2_765 ?
O88 Rb1 O19 145.4(10) . 2_765 ?
O88 Rb1 O19 122.1(11) 3_675 3_675 ?
O88 Rb1 O19 145.4(10) 2_765 3_675 ?
O88 Rb1 O19 117.1(11) . 3_675 ?
O19 Rb1 O19 84.5(7) 2_765 3_675 ?
O88 Rb1 O19 145.4(11) 3_675 . ?
O88 Rb1 O19 117.1(11) 2_765 . ?
O88 Rb1 O19 122.1(11) . . ?
O19 Rb1 O19 84.5(7) 2_765 . ?
O19 Rb1 O19 84.5(7) 3_675 . ?
O88 Rb1 O28 57.7(10) 3_675 7_554 ?
O88 Rb1 O28 86.6(11) 2_765 7_554 ?
O88 Rb1 O28 72.6(11) . 7_554 ?
O19 Rb1 O28 93.3(6) 2_765 7_554 ?
O19 Rb1 O28 68.7(6) 3_675 7_554 ?
O19 Rb1 O28 153.3(7) . 7_554 ?
O88 Rb1 O28 86.6(11) 3_675 8_654 ?
O88 Rb1 O28 72.6(11) 2_765 8_654 ?
O88 Rb1 O28 57.7(10) . 8_654 ?
O19 Rb1 O28 153.3(7) 2_765 8_654 ?
O19 Rb1 O28 93.3(6) 3_675 8_654 ?
O19 Rb1 O28 68.7(6) . 8_654 ?
O28 Rb1 O28 110.8(4) 7_554 8_654 ?
O88 Rb1 O28 72.6(11) 3_675 9_664 ?
O88 Rb1 O28 57.7(10) 2_765 9_664 ?
O88 Rb1 O28 86.6(11) . 9_664 ?
O19 Rb1 O28 68.7(6) 2_765 9_664 ?
O19 Rb1 O28 153.3(7) 3_675 9_664 ?
O19 Rb1 O28 93.3(6) . 9_664 ?
O28 Rb1 O28 110.8(4) 7_554 9_664 ?
O28 Rb1 O28 110.8(4) 8_654 9_664 ?
O88 Rb1 O91A 59.9(14) 3_675 . ?
O88 Rb1 O91A 73.9(14) 2_765 . ?
O88 Rb1 O91A 45.2(14) . . ?
O19 Rb1 O91A 144.3(10) 2_765 . ?
O19 Rb1 O91A 71.9(11) 3_675 . ?
O19 Rb1 O91A 118.3(10) . . ?
O28 Rb1 O91A 53.7(10) 7_554 . ?
O28 Rb1 O91A 57.2(10) 8_654 . ?
O28 Rb1 O91A 130.8(11) 9_664 . ?
O88 Rb1 O91A 73.9(14) 3_675 2_765 ?
O88 Rb1 O91A 45.2(14) 2_765 2_765 ?
O88 Rb1 O91A 59.9(14) . 2_765 ?
O19 Rb1 O91A 118.3(10) 2_765 2_765 ?
O19 Rb1 O91A 144.3(10) 3_675 2_765 ?
O19 Rb1 O91A 71.9(11) . 2_765 ?
O28 Rb1 O91A 130.8(11) 7_554 2_765 ?
O28 Rb1 O91A 53.7(10) 8_654 2_765 ?
O28 Rb1 O91A 57.2(10) 9_664 2_765 ?
O91A Rb1 O91A 95.8(13) . 2_765 ?
O88 Rb1 O91A 45.2(14) 3_675 3_675 ?
O88 Rb1 O91A 59.9(15) 2_765 3_675 ?
O88 Rb1 O91A 73.9(14) . 3_675 ?
O19 Rb1 O91A 71.9(11) 2_765 3_675 ?
O19 Rb1 O91A 118.3(10) 3_675 3_675 ?
O19 Rb1 O91A 144.3(10) . 3_675 ?
O28 Rb1 O91A 57.2(10) 7_554 3_675 ?
O28 Rb1 O91A 130.8(11) 8_654 3_675 ?
O28 Rb1 O91A 53.7(10) 9_664 3_675 ?
O91A Rb1 O91A 95.8(13) . 3_675 ?
O91A Rb1 O91A 95.8(13) 2_765 3_675 ?
O92B Rb2 O92 27.2(15) . . ?
O92B Rb2 O92A 29.0(15) . . ?
O92 Rb2 O92A 31.1(13) . . ?
O92 Rb2 O24 118.3(11) . 5_664 ?
O92A Rb2 O24 147.5(11) . 5_664 ?
O92B Rb2 O27 120.2(15) . . ?
O92 Rb2 O27 146.0(11) . . ?
O92A Rb2 O27 119.0(11) . . ?
O24 Rb2 O27 83.9(7) 5_664 . ?
O92 Rb2 O26 121.3(10) . 7_554 ?
O92A Rb2 O26 118.3(11) . 7_554 ?
O24 Rb2 O26 84.7(7) 5_664 7_554 ?
O27 Rb2 O26 83.7(7) . 7_554 ?
O92 Rb2 O31 83.6(11) . 8_654 ?
O92A Rb2 O31 52.9(11) . 8_654 ?
O24 Rb2 O31 156.7(8) 5_664 8_654 ?
O27 Rb2 O31 72.9(7) . 8_654 ?
O26 Rb2 O31 90.2(6) 7_554 8_654 ?
O92 Rb2 O30 72.9(10) . 4_454 ?
O92A Rb2 O30 83.9(11) . 4_454 ?
O24 Rb2 O30 71.6(8) 5_664 4_454 ?
O27 Rb2 O30 92.8(8) . 4_454 ?
O26 Rb2 O30 156.3(8) 7_554 4_454 ?
O31 Rb2 O30 111.3(8) 8_654 4_454 ?
O92B Rb2 O32 84.6(14) . 4_455 ?
O92 Rb2 O32 57.5(10) . 4_455 ?
O92A Rb2 O32 77.2(11) . 4_455 ?
O24 Rb2 O32 91.7(6) 5_664 4_455 ?
O27 Rb2 O32 153.4(7) . 4_455 ?
O26 Rb2 O32 69.7(6) 7_554 4_455 ?
O31 Rb2 O32 107.8(7) 8_654 4_455 ?
O30 Rb2 O32 110.8(7) 4_454 4_455 ?
O92 Rb2 O91 75.4(15) . 9_564 ?
O92A Rb2 O91 57.9(15) . 9_564 ?
O24 Rb2 O91 117.2(13) 5_664 9_564 ?
O27 Rb2 O91 71.4(13) . 9_564 ?
O26 Rb2 O91 143.8(13) 7_554 9_564 ?
O31 Rb2 O91 57.9(13) 8_654 9_564 ?
O30 Rb2 O91 53.9(13) 4_454 9_564 ?
O32 Rb2 O91 132.5(13) 4_455 9_564 ?
O92B Rb2 O96 59.3(16) . . ?
O92 Rb2 O96 48.1(14) . . ?
O92A Rb2 O96 78.4(13) . . ?
O24 Rb2 O96 70.3(11) 5_664 . ?
O27 Rb2 O96 143.7(11) . . ?
O26 Rb2 O96 117.4(10) 7_554 . ?
O31 Rb2 O96 131.3(11) 8_654 . ?
O30 Rb2 O96 55.5(10) 4_454 . ?
O32 Rb2 O96 55.5(10) 4_455 . ?
O91 Rb2 O96 97.7(15) 9_564 . ?
O92B Rb2 O91B 76.3(16) . . ?
O92 Rb2 O91B 60.5(13) . . ?
O92A Rb2 O91B 49.1(13) . . ?
O24 Rb2 O91B 142.6(10) 5_664 . ?
O27 Rb2 O91B 118.0(11) . . ?
O26 Rb2 O91B 69.3(10) 7_554 . ?
O31 Rb2 O91B 53.3(11) 8_654 . ?
O30 Rb2 O91B 131.5(10) 4_454 . ?
O32 Rb2 O91B 54.7(10) 4_455 . ?
O91 Rb2 O91B 99.1(15) 9_564 . ?
O96 Rb2 O91B 97.6(13) . . ?
N6 O1 La2 97.3(14) . . ?
N7 O2 La2 97.5(14) . . ?
N2 O3 La2 95.4(12) . . ?
N6 O4 La2 99.2(16) . . ?
N3 O5 La2 99.8(15) . . ?
N4 O6 La2 97.9(13) . . ?
N5 O7 La2 94.1(15) . . ?
N7 O8 La2 92.3(13) . . ?
N2 O9 La2 93.4(13) . . ?
N5 O10 La2 95.2(13) . . ?
N3 O11 La2 103.0(15) . . ?
O7 N5 O10 123(2) . . ?
O7 N5 O31 117(3) . . ?
O10 N5 O31 120(2) . . ?
O7 N5 La2 62.5(14) . . ?
O10 N5 La2 60.8(11) . . ?
O31 N5 La2 179(2) . . ?
N4 O13 La2 103.1(16) . . ?
O28 N4 O13 124(3) . . ?
O28 N4 O6 124(3) . . ?
O13 N4 O6 112(2) . . ?
N10 O16 La1 101.1(19) . . ?
N1 O17 La1 97.3(13) . . ?
O30 N3 O11 129(3) . . ?
O30 N3 O5 119(3) . . ?
O11 N3 O5 111(2) . . ?
N7 O19 Rb1 171(2) . . ?
O19 N7 O2 126(2) . . ?
O19 N7 O8 113(2) . . ?
O2 N7 O8 121.0(19) . . ?
O19 N7 La2 174.4(17) . . ?
O2 N7 La2 58.8(12) . . ?
O8 N7 La2 62.3(12) . . ?
O20 N1 O17 117(2) . . ?
O20 N1 O32 120(3) . . ?
O17 N1 O32 123(3) . . ?
O3 N2 O26 121(2) . . ?
O3 N2 O9 122.8(19) . . ?
O26 N2 O9 116(2) . . ?
O3 N2 La2 60.8(11) . . ?
O26 N2 La2 176.3(17) . . ?
O9 N2 La2 62.1(11) . . ?
N6 O24 Rb2 176(2) . 9_565 ?
O24 N6 O4 123(3) . . ?
O24 N6 O1 121(2) . . ?
O4 N6 O1 115(2) . . ?
N2 O26 Rb2 175.3(19) . 4_445 ?
N10 O27 Rb2 177(2) . . ?
N4 O28 Rb1 154(2) . 4_445 ?
O27 N10 O16 126(3) . . ?
O27 N10 O41 123(3) . . ?
O16 N10 O41 111(2) . . ?
N3 O30 Rb2 160(2) . 7_545 ?
N5 O31 Rb2 159(2) . 6_565 ?
N1 O32 Rb2 153.6(19) . 7_544 ?
C37 N9 C37 112.6(15) 3_575 2_775 ?
C37 N9 C37 112.6(15) 3_575 . ?
C37 N9 C37 112.6(16) 2_775 . ?
C37 N9 C41 106.2(18) 3_575 . ?
C37 N9 C41 106.2(18) 2_775 . ?
C37 N9 C41 106.2(18) . . ?
C36 N8 C39 114(3) . . ?
C36 N8 C49 107(3) . . ?
C39 N8 C49 112(2) . . ?
C36 N8 C40 104(3) . . ?
C39 N8 C40 114(2) . . ?
C49 N8 C40 106(2) . . ?
C46 O91 Rb2 128(4) . 5_665 ?
C48 O91B Rb2 125(4) . . ?
C47 O91A Rb1 129(4) . . ?
C47 C35 C46 111(3) . . ?
C47 C35 C48 102(2) . . ?
C46 C35 C48 111(2) . . ?
N8 C36 C46 108(2) . . ?
N8 C39 C47 101(3) . . ?
C48 C40 N8 116(2) . . ?
O91 C46 C35 114(4) . . ?
O91 C46 C36 117(4) . . ?
C35 C46 C36 104(2) . . ?
C35 C47 O91A 114(3) . . ?
C35 C47 C39 119(4) . . ?
O91A C47 C39 119(4) . . ?
O91B C48 C40 116(3) . . ?
O91B C48 C35 108(3) . . ?
C40 C48 C35 106(2) . . ?
N9 C37 C59 109(3) . . ?
C59 C38 C59 109.2(17) 3_575 2_775 ?
C59 C38 C59 109.2(17) 3_575 . ?
C59 C38 C59 109.2(17) 2_775 . ?
O96 C59 C38 111(3) . . ?
O96 C59 C37 118(4) . . ?
C38 C59 C37 107(3) . . ?
N1 O20 La1 98.5(15) . . ?
O92B O92A O92 53(3) . . ?
O92B O92A C86 97(4) . . ?
O92 O92A C86 69(3) . . ?
O92B O92A C85 61(3) . . ?
O92 O92A C85 86(3) . . ?
C86 O92A C85 62(3) . . ?
O92B O92A Rb2 69(3) . . ?
O92 O92A Rb2 74(2) . . ?
C86 O92A Rb2 141(3) . . ?
C85 O92A Rb2 128(3) . . ?
O92B O92 O92A 59(4) . . ?
O92B O92 C88 86(4) . . ?
O92A O92 C88 102(3) . . ?
O92B O92 C86 92(4) . . ?
O92A O92 C86 57(3) . . ?
C88 O92 C86 59(3) . . ?
O92B O92 Rb2 71(3) . . ?
O92A O92 Rb2 75(2) . . ?
C88 O92 Rb2 154(3) . . ?
C86 O92 Rb2 131(3) . . ?
O92 O92B O92A 68(4) . . ?
O92 O92B C85 99(5) . . ?
O92A O92B C85 70(4) . . ?
O92 O92B Rb2 82(4) . . ?
O92A O92B Rb2 82(3) . . ?
C85 O92B Rb2 149(4) . . ?
O92B C85 C86 85(3) . . ?
O92B C85 O92A 50(3) . . ?
C86 C85 O92A 55(3) . . ?
O92B C85 C89 144(4) . . ?
C86 C85 C89 104(3) . . ?
O92A C85 C89 158(3) . . ?
O92B C85 C88 69(3) . . ?
C86 C85 C88 55(2) . . ?
O92A C85 C88 85(3) . . ?
C89 C85 C88 87(3) . . ?
C90 C86 O92A 128(4) . . ?
C90 C86 C88 116(4) . . ?
O92A C86 C88 98(4) . . ?
C90 C86 C85 92(4) . . ?
O92A C86 C85 64(3) . . ?
C88 C86 C85 68(3) . . ?
C90 C86 O92 170(4) . . ?
O92A C86 O92 54(3) . . ?
C88 C86 O92 55(3) . . ?
C85 C86 O92 80(3) . . ?
C91 C87 C88 105(5) . . ?
C91 C87 C89 121(6) . . ?
C88 C87 C89 98(4) . . ?
C87 C88 O92 160(4) . . ?
C87 C88 C86 94(3) . . ?
O92 C88 C86 66(3) . . ?
C87 C88 C85 88(3) . . ?
O92 C88 C85 80(3) . . ?
C86 C88 C85 58(2) . . ?
C9 C89 C85 84(5) . . ?
C9 C89 C87 114(7) . . ?
C85 C89 C87 84(3) . . ?
C86 C90 C84 96(4) . . ?
C86 C90 C9 105(4) . . ?
C84 C90 C9 116(5) . . ?
N10 O41 La1 100.0(13) . . ?
C99 C82 C97 117(5) . . ?
C99 C82 C82 104(6) . 3_675 ?
C97 C82 C82 95(3) . 3_675 ?
C99 C82 C82 155(5) . 2_765 ?
C97 C82 C82 85(3) . 2_765 ?
C82 C82 C82 59.999(15) 3_675 2_765 ?
C82 C97 O88 167(4) . . ?
C82 C97 C97 93(2) . 2_765 ?
O88 C97 C97 75(2) . 2_765 ?
C82 C97 C97 83(3) . 3_675 ?
O88 C97 C97 86(2) . 3_675 ?
C97 C97 C97 60.003(17) 2_765 3_675 ?
C59 O96 Rb2 128(3) . . ?
C89 C9 C90 101(8) . . ?
O88 O88 O88 59.997(7) 3_675 2_765 ?
O88 O88 C97 87(3) 3_675 . ?
O88 O88 C97 102(2) 2_765 . ?
O88 O88 Rb1 75.5(8) 3_675 . ?
O88 O88 Rb1 75.5(8) 2_765 . ?
C97 O88 Rb1 162(3) . . ?
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
La2 O2 2.61(2) . ?
La2 O13 2.62(2) . ?
La2 O1 2.63(2) . ?
La2 O11 2.633(17) . ?
La2 O4 2.647(17) . ?
La2 O10 2.668(17) . ?
La2 O3 2.676(16) . ?
La2 O5 2.684(17) . ?
La2 O8 2.69(2) . ?
La2 O6 2.68(2) . ?
La2 O9 2.701(16) . ?
La2 O7 2.71(2) . ?
La1 O41 2.619(15) . ?
La1 O41 2.619(16) 3_675 ?
La1 O41 2.619(16) 2_765 ?
La1 O16 2.653(17) 3_675 ?
La1 O16 2.653(17) 2_765 ?
La1 O16 2.653(17) . ?
La1 O20 2.661(18) 3_675 ?
La1 O20 2.661(18) 2_765 ?
La1 O20 2.661(18) . ?
La1 O17 2.663(13) . ?
La1 O17 2.663(13) 3_675 ?
La1 O17 2.663(13) 2_765 ?
Rb1 O88 2.89(4) 3_675 ?
Rb1 O88 2.89(4) 2_765 ?
Rb1 O88 2.89(4) . ?
Rb1 O19 3.04(2) 2_765 ?
Rb1 O19 3.04(2) 3_675 ?
Rb1 O19 3.04(2) . ?
Rb1 O28 3.106(16) 7_554 ?
Rb1 O28 3.106(16) 8_654 ?
Rb1 O28 3.107(16) 9_664 ?
Rb1 O91A 3.51(6) . ?
Rb1 O91A 3.51(6) 2_765 ?
Rb1 O91A 3.51(6) 3_675 ?
Rb2 O92B 2.78(6) . ?
Rb2 O92 2.92(5) . ?
Rb2 O92A 2.95(5) . ?
Rb2 O24 2.948(18) 5_664 ?
Rb2 O27 2.958(18) . ?
Rb2 O26 2.984(18) 7_554 ?
Rb2 O31 3.03(2) 8_654 ?
Rb2 O30 3.053(19) 4_454 ?
Rb2 O32 3.06(2) 4_455 ?
Rb2 O91 3.38(7) 9_564 ?
Rb2 O96 3.39(5) . ?
Rb2 O91B 3.54(5) . ?
O1 N6 1.32(3) . ?
O2 N7 1.23(2) . ?
O3 N2 1.24(3) . ?
O4 N6 1.24(3) . ?
O5 N3 1.28(3) . ?
O6 N4 1.30(3) . ?
O7 N5 1.21(3) . ?
O8 N7 1.30(3) . ?
O9 N2 1.27(3) . ?
O10 N5 1.24(3) . ?
O11 N3 1.26(3) . ?
N5 O31 1.29(3) . ?
O13 N4 1.23(3) . ?
N4 O28 1.17(3) . ?
O16 N10 1.24(3) . ?
O17 N1 1.27(3) . ?
N3 O30 1.15(3) . ?
O19 N7 1.22(3) . ?
N1 O20 1.23(3) . ?
N1 O32 1.28(3) . ?
N2 O26 1.25(2) . ?
O24 N6 1.24(3) . ?
O27 N10 1.17(3) . ?
N10 O41 1.33(3) . ?
N9 C37 1.45(3) 3_575 ?
N9 C37 1.45(3) 2_775 ?
N9 C37 1.45(3) . ?
N9 C41 1.65(5) . ?
N8 C36 1.37(4) . ?
N8 C39 1.42(3) . ?
N8 C49 1.50(3) . ?
N8 C40 1.53(3) . ?
O91 C46 1.34(7) . ?
O91B C48 1.26(5) . ?
O91A C47 1.45(7) . ?
C35 C47 1.39(6) . ?
C35 C46 1.50(4) . ?
C35 C48 1.55(3) . ?
C36 C46 1.73(5) . ?
C39 C47 1.54(4) . ?
C40 C48 1.45(4) . ?
C37 C59 1.61(5) . ?
C38 C59 1.57(5) 3_575 ?
C38 C59 1.57(5) 2_775 ?
C38 C59 1.57(5) . ?
C59 O96 1.36(6) . ?
O92A O92B 1.44(8) . ?
O92A O92 1.57(7) . ?
O92A C86 1.62(6) . ?
O92A C85 1.78(7) . ?
O92 O92B 1.35(7) . ?
O92 C88 1.63(7) . ?
O92 C86 1.80(7) . ?
O92B C85 1.65(7) . ?
C84 C90 1.62(8) . ?
C85 C86 1.75(5) . ?
C85 C89 1.78(8) . ?
C85 C88 1.91(6) . ?
C86 C90 1.45(6) . ?
C86 C88 1.69(6) . ?
C87 C91 1.04(6) . ?
C87 C88 1.56(6) . ?
C87 C89 1.81(7) . ?
C89 C9 1.22(8) . ?
C90 C9 1.97(9) . ?
C82 C99 1.16(6) . ?
C82 C97 1.43(6) . ?
C82 C82 1.84(7) 3_675 ?
C82 C82 1.84(7) 2_765 ?
C97 O88 1.67(6) . ?
C97 C97 1.88(7) 2_765 ?
C97 C97 1.88(7) 3_675 ?
O88 O88 1.44(8) 3_675 ?
O88 O88 1.44(8) 2_765 ?
