#------------------------------------------------------------------------------
#$Date: 2019-12-24 02:11:00 +0200 (Tue, 24 Dec 2019) $
#$Revision: 245532 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/38/4133854.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_4133854
loop_
_publ_author_name
'Shi, Chao'
'Ye, Le'
'Gong, Zhi-Xin'
'Ma, Jia-Jun'
'Wang, Qin-Wen'
'Jiang, Jia-Ying'
'Hua, Miao-Miao'
'Wang, Chang-Feng'
'Yu, Hui'
'Zhang, Yi'
'Ye, Heng-Yun'
_publ_section_title
;
 Two-Dimensional Organic-Inorganic Hybrid Rare-Earth Double Perovskite
 Ferroelectrics.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b11697
_journal_year                    2019
_chemical_absolute_configuration syn
_chemical_formula_sum            'C28 H56 Ce N12 O28 Rb'
_chemical_formula_weight         1234.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 112.070(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.0193(5)
_cell_length_b                   20.1871(7)
_cell_length_c                   12.6227(6)
_cell_measurement_reflns_used    9745
_cell_measurement_temperature    335(2)
_cell_measurement_theta_max      31.2090
_cell_measurement_theta_min      2.0080
_cell_volume                     2366.0(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      335(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.830
_diffrn_measurement_device_type  'RIGAKU SYNERGY'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.830
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            32181
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.756
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.867
_diffrn_reflns_theta_min         2.012
_exptl_absorpt_coefficient_mu    2.088
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81643
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1254
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.452
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details
;
 Flack x determined using 3117 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.016(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         12287
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0307P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0927
_reflns_Friedel_coverage         0.778
_reflns_Friedel_fraction_full    0.962
_reflns_Friedel_fraction_max     0.679
_reflns_number_gt                8795
_reflns_number_total             12287
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b11697_si_003.cif
_cod_data_source_block           (R3HQ)4RbCe(NO3)8-T335K
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_absolute_configuration' value 'SYN' was changed
to 'syn' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4133854
_shelx_shelxl_version_number     2014/7
_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+1/2, -z'
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
Ce01 Ce 0.99589(4) 0.50953(2) -0.00927(3) 0.02825(9) Uani 1 1 d . .
Rb02 Rb 0.49668(8) 0.75819(8) -0.00993(8) 0.04461(16) Uani 1 1 d . .
N003 N 1.2017(10) 0.3998(4) -0.0229(9) 0.051(3) Uani 1 1 d . .
O28 O 1.1837(6) 0.5458(3) 0.1918(4) 0.0554(14) Uani 1 1 d . .
O27 O 1.1052(5) 0.4239(3) -0.1129(4) 0.0505(12) Uani 1 1 d . .
O26 O 0.9006(6) 0.3877(2) -0.0047(4) 0.0531(13) Uani 1 1 d . .
C008 C 1.4560(10) 0.5425(5) 0.8311(8) 0.059(3) Uani 1 1 d . .
H00A H 1.5602 0.5457 0.8610 0.071 Uiso 1 1 calc R U
H00B H 1.4215 0.5629 0.8856 0.071 Uiso 1 1 calc R U
N009 N 0.8511(6) 0.5051(5) -0.2744(4) 0.0492(14) Uani 1 1 d . .
C00A C 1.4249(13) 0.4747(6) 0.6281(11) 0.072(3) Uani 1 1 d . .
H00C H 1.5154 0.4509 0.6595 0.087 Uiso 1 1 calc R U
H00D H 1.3771 0.4614 0.5488 0.087 Uiso 1 1 calc R U
O25 O 0.7161(10) 0.6666(4) -0.0024(9) 0.091(3) Uani 1 1 d . .
O4 O 0.6729(6) 0.2033(3) 0.4972(5) 0.083(2) Uani 1 1 d . .
H4C H 0.7093 0.1760 0.4642 0.100 Uiso 1 1 d R U
N10 N 0.7024(8) 0.7939(3) 0.2697(6) 0.0524(18) Uani 1 1 d . .
C00F C 0.6912(9) 0.2465(5) 0.6762(8) 0.058(3) Uani 1 1 d . .
H00E H 0.5889 0.2384 0.6599 0.070 Uiso 1 1 calc R U
O24 O 0.7583(5) 0.4645(3) 0.0077(4) 0.0521(13) Uani 1 1 d . .
O23 O 1.1960(7) 0.5063(5) 0.3549(4) 0.104(2) Uani 1 1 d . .
C00I C 0.5623(10) 0.5555(4) 0.3790(8) 0.051(2) Uani 1 1 d . .
H00F H 0.6096 0.5627 0.4607 0.061 Uiso 1 1 calc R U
H00G H 0.4649 0.5726 0.3547 0.061 Uiso 1 1 calc R U
N00J N 1.2009(10) 0.6168(4) -0.0299(7) 0.042(2) Uani 1 1 d . .
C00K C 1.3934(8) 0.5780(4) 0.7174(7) 0.048(2) Uani 1 1 d . .
H00H H 1.4178 0.6252 0.7278 0.058 Uiso 1 1 calc R U
O22 O 0.7345(7) 0.7434(3) 0.2294(6) 0.0706(18) Uani 1 1 d . .
O21 O 0.7900(5) 0.5952(3) -0.0945(5) 0.0527(13) Uani 1 1 d . .
O20 O 0.5753(6) 0.8113(3) 0.2383(6) 0.0804(19) Uani 1 1 d . .
N00P N 0.9546(6) 0.2695(4) 0.7205(6) 0.0555(18) Uani 1 1 d . .
H00O H 1.0567 0.2776 0.7361 0.067 Uiso 1 1 calc R U
N00Q N 0.2914(9) 0.8020(3) -0.2842(6) 0.0603(18) Uani 1 1 d . .
N00R N 0.7874(10) 0.4038(4) 0.0072(8) 0.048(2) Uani 1 1 d . .
O19 O 0.7958(6) 0.4963(4) -0.3774(4) 0.079(2) Uani 1 1 d . .
N00T N 1.1395(6) 0.5094(5) 0.2508(4) 0.0530(14) Uani 1 1 d . U
N00U N 0.7950(11) 0.6201(4) 0.0006(10) 0.057(3) Uani 1 1 d . .
N00W N 1.3323(7) 0.4567(3) 0.6933(5) 0.0498(17) Uani 1 1 d . .
H00P H 1.3100 0.4093 0.6840 0.060 Uiso 1 1 calc R U
C00X C 0.5543(9) 0.5031(6) 0.1634(6) 0.075(3) Uani 1 1 d . .
H00I H 0.4538 0.4899 0.1329 0.090 Uiso 1 1 calc R U
H00J H 0.5964 0.4918 0.1080 0.090 Uiso 1 1 calc R U
C00Y C 0.9353(9) 0.2592(8) 0.8303(7) 0.081(3) Uani 1 1 d . .
H00K H 0.9595 0.2995 0.8754 0.097 Uiso 1 1 calc R U
H00L H 0.9989 0.2243 0.8737 0.097 Uiso 1 1 calc R U
C00Z C 0.9075(10) 0.2082(6) 0.6491(10) 0.078(4) Uani 1 1 d . .
H00M H 0.9608 0.1704 0.6916 0.093 Uiso 1 1 calc R U
H00N H 0.9286 0.2128 0.5805 0.093 Uiso 1 1 calc R U
C010 C 0.7808(11) 0.2406(6) 0.8064(8) 0.090(4) Uani 1 1 d . .
H01A H 0.7412 0.2697 0.8483 0.109 Uiso 1 1 calc R U
H01B H 0.7763 0.1955 0.8314 0.109 Uiso 1 1 calc R U
O18 O 1.2835(9) 0.6584(4) -0.0354(9) 0.079(3) Uani 1 1 d . .
C013 C 0.8702(13) 0.3252(5) 0.6568(10) 0.080(4) Uani 1 1 d . .
H01C H 0.8775 0.3280 0.5824 0.096 Uiso 1 1 calc R U
H01D H 0.9068 0.3661 0.6976 0.096 Uiso 1 1 calc R U
O17 O 0.9543(6) 0.5430(3) -0.2267(4) 0.0529(13) Uani 1 1 d . .
O16 O 0.2702(8) 0.7465(3) -0.2561(7) 0.086(2) Uani 1 1 d . .
O15 O 0.7070(10) 0.3630(5) 0.0253(10) 0.103(4) Uani 1 1 d . .
C018 C 0.1210(13) 0.2057(7) 0.3592(14) 0.132(7) Uani 1 1 d . .
H01E H 0.0608 0.1702 0.3141 0.158 Uiso 1 1 calc R U
H01F H 0.1286 0.2004 0.4376 0.158 Uiso 1 1 calc R U
O14 O 1.2798(10) 0.3559(4) -0.0337(9) 0.092(3) Uani 1 1 d . .
O13 O 1.0815(6) 0.6312(3) -0.0245(5) 0.0548(13) Uani 1 1 d . .
O3 O 0.3729(8) 0.1956(4) 0.4631(8) 0.137(3) Uani 1 1 d . .
H3C H 0.4573 0.1981 0.4622 0.164 Uiso 1 1 d R U
C01C C 1.4116(11) 0.4713(5) 0.8147(8) 0.071(3) Uani 1 1 d . .
H01G H 1.4964 0.4433 0.8440 0.086 Uiso 1 1 calc R U
H01H H 1.3512 0.4615 0.8574 0.086 Uiso 1 1 calc R U
O12 O 1.0342(5) 0.4715(3) 0.1985(4) 0.0555(14) Uani 1 1 d . U
C01E C 1.1970(8) 0.4950(4) 0.6498(8) 0.064(3) Uani 1 1 d . .
H01I H 1.1346 0.4811 0.6887 0.077 Uiso 1 1 calc R U
H01J H 1.1473 0.4867 0.5687 0.077 Uiso 1 1 calc R U
N01F N 0.0554(8) 0.2691(5) 0.3156(7) 0.077(2) Uani 1 1 d . .
H01W H -0.0356 0.2733 0.3273 0.092 Uiso 1 1 calc R U
O11 O 1.2131(6) 0.4238(3) 0.0708(5) 0.0545(14) Uani 1 1 d . .
C01H C 0.6437(8) 0.5910(4) 0.3163(7) 0.055(2) Uani 1 1 d . .
H01K H 0.6468 0.6386 0.3317 0.066 Uiso 1 1 calc R U
C01I C 0.2675(13) 0.2011(6) 0.3543(12) 0.083(4) Uani 1 1 d . .
H01L H 0.2712 0.1617 0.3101 0.100 Uiso 1 1 calc R U
C01K C 1.4539(12) 0.5474(5) 0.6336(9) 0.058(3) Uani 1 1 d . .
H01M H 1.4080 0.5670 0.5585 0.070 Uiso 1 1 calc R U
H01N H 1.5567 0.5554 0.6597 0.070 Uiso 1 1 calc R U
O10 O 0.8831(6) 0.5963(3) 0.0890(4) 0.0582(14) Uani 1 1 d . .
C01N C 0.156(2) 0.3243(7) 0.3769(13) 0.131(6) Uani 1 1 d . .
H01O H 0.1089 0.3665 0.3502 0.158 Uiso 1 1 calc R U
H01P H 0.1761 0.3211 0.4582 0.158 Uiso 1 1 calc R U
C01O C 0.2902(11) 0.2616(8) 0.2932(11) 0.095(3) Uani 1 1 d . .
H01Q H 0.3817 0.2578 0.2823 0.114 Uiso 1 1 calc R U
N01P N 0.6331(7) 0.4682(3) 0.2745(5) 0.0535(16) Uani 1 1 d . .
H01X H 0.6298 0.4204 0.2606 0.064 Uiso 1 1 calc R U
O9 O 0.4111(6) 0.8288(3) -0.2381(6) 0.0788(19) Uani 1 1 d . .
C01T C 0.5588(11) 0.4827(5) 0.3530(9) 0.057(3) Uani 1 1 d . .
H01R H 0.6048 0.4583 0.4236 0.069 Uiso 1 1 calc R U
H01S H 0.4595 0.4681 0.3187 0.069 Uiso 1 1 calc R U
O8 O 1.2301(5) 0.5559(3) -0.0266(4) 0.0525(13) Uani 1 1 d . .
C01V C 0.0300(13) 0.2778(7) 0.1981(9) 0.107(5) Uani 1 1 d . .
H01T H -0.0025 0.3227 0.1754 0.128 Uiso 1 1 calc R U
H01U H -0.0454 0.2478 0.1527 0.128 Uiso 1 1 calc R U
O2 O 1.1712(5) 0.6057(3) 0.5672(5) 0.0669(16) Uani 1 1 d . .
H2C H 1.0822 0.5962 0.5349 0.080 Uiso 1 1 d R U
O7 O 0.8063(5) 0.4704(3) -0.2093(4) 0.0506(13) Uani 1 1 d . .
C01Z C 1.2303(8) 0.5694(4) 0.6701(6) 0.0431(17) Uani 1 1 d . .
H01V H 1.1914 0.5861 0.7255 0.052 Uiso 1 1 calc R U
C020 C 0.7849(8) 0.4895(4) 0.3246(9) 0.070(3) Uani 1 1 d . .
H02A H 0.8318 0.4799 0.2716 0.084 Uiso 1 1 calc R U
H02B H 0.8345 0.4651 0.3946 0.084 Uiso 1 1 calc R U
C022 C 0.7489(9) 0.1966(4) 0.6167(8) 0.054(2) Uani 1 1 d . .
H02C H 0.7336 0.1520 0.6405 0.065 Uiso 1 1 calc R U
C023 C 0.5673(10) 0.5780(5) 0.1876(7) 0.073(3) Uani 1 1 d . .
H02D H 0.6213 0.5984 0.1467 0.087 Uiso 1 1 calc R U
H02E H 0.4721 0.5977 0.1607 0.087 Uiso 1 1 calc R U
C3 C 0.7950(8) 0.5639(4) 0.3505(7) 0.056(2) Uani 1 1 d . .
H3A H 0.8404 0.5854 0.3030 0.067 Uiso 1 1 calc R U
O6 O 0.1918(7) 0.8337(3) -0.3561(6) 0.095(2) Uani 1 1 d . .
O5 O 0.8003(6) 0.8294(3) 0.3366(5) 0.0708(17) Uani 1 1 d . .
C11 C 0.1639(14) 0.2648(9) 0.1756(10) 0.122(4) Uani 1 1 d . .
H11A H 0.1797 0.3001 0.1294 0.146 Uiso 1 1 calc R U
H11B H 0.1556 0.2233 0.1350 0.146 Uiso 1 1 calc R U
O1 O 0.8812(6) 0.5761(3) 0.4662(5) 0.0725(17) Uani 1 1 d . .
H1C H 0.8524 0.5523 0.5092 0.087 Uiso 1 1 d R U
C6 C 0.7135(12) 0.3156(5) 0.6422(11) 0.075(4) Uani 1 1 d . .
H6A H 0.6882 0.3473 0.6893 0.090 Uiso 1 1 calc R U
H6B H 0.6515 0.3233 0.5630 0.090 Uiso 1 1 calc R U
C0AA C 0.2904(18) 0.3214(8) 0.3575(17) 0.136(7) Uani 1 1 d . .
H0AA H 0.2992 0.3601 0.3151 0.163 Uiso 1 1 calc R U
H0AB H 0.3715 0.3208 0.4302 0.163 Uiso 1 1 calc R U
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'
Ce Ce -0.2486 2.6331 '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'
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
O21 Ce01 O8 109.00(18) . .
O21 Ce01 O12 113.90(18) . .
O8 Ce01 O12 113.01(15) . .
O21 Ce01 O24 70.23(16) . .
O8 Ce01 O24 179.2(2) . .
O12 Ce01 O24 67.30(15) . .
O21 Ce01 O13 65.04(18) . .
O8 Ce01 O13 48.05(17) . .
O12 Ce01 O13 114.66(17) . .
O24 Ce01 O13 131.16(18) . .
O21 Ce01 O28 112.52(19) . .
O8 Ce01 O28 69.01(17) . .
O12 Ce01 O28 48.18(15) . .
O24 Ce01 O28 111.02(17) . .
O13 Ce01 O28 71.10(17) . .
O21 Ce01 O10 48.49(17) . .
O8 Ce01 O10 111.04(19) . .
O12 Ce01 O10 69.56(17) . .
O24 Ce01 O10 68.32(17) . .
O13 Ce01 O10 67.85(18) . .
O28 Ce01 O10 68.81(18) . .
O21 Ce01 O27 130.07(17) . .
O8 Ce01 O27 68.90(16) . .
O12 Ce01 O27 111.85(17) . .
O24 Ce01 O27 111.72(18) . .
O13 Ce01 O27 111.55(17) . .
O28 Ce01 O27 112.36(17) . .
O10 Ce01 O27 178.55(17) . .
O21 Ce01 O7 68.25(16) . .
O8 Ce01 O7 111.88(16) . .
O12 Ce01 O7 130.58(17) . .
O24 Ce01 O7 68.10(16) . .
O13 Ce01 O7 110.23(16) . .
O28 Ce01 O7 178.66(19) . .
O10 Ce01 O7 111.50(17) . .
O27 Ce01 O7 67.35(15) . .
O21 Ce01 O26 113.03(17) . .
O8 Ce01 O26 132.69(19) . .
O12 Ce01 O26 67.92(16) . .
O24 Ce01 O26 48.09(17) . .
O13 Ce01 O26 177.14(17) . .
O28 Ce01 O26 111.75(17) . .
O10 Ce01 O26 112.68(18) . .
O27 Ce01 O26 67.85(18) . .
O7 Ce01 O26 66.92(16) . .
O21 Ce01 O11 177.1(2) . .
O8 Ce01 O11 68.46(16) . .
O12 Ce01 O11 68.79(18) . .
O24 Ce01 O11 112.31(18) . .
O13 Ce01 O11 113.04(17) . .
O28 Ce01 O11 68.22(17) . .
O10 Ce01 O11 133.40(17) . .
O27 Ce01 O11 48.02(16) . .
O7 Ce01 O11 111.06(17) . .
O26 Ce01 O11 68.79(17) . .
O21 Ce01 O17 67.48(17) . .
O8 Ce01 O17 68.01(16) . .
O12 Ce01 O17 177.44(19) . .
O24 Ce01 O17 111.72(16) . .
O13 Ce01 O17 67.82(16) . .
O28 Ce01 O17 133.71(18) . .
O10 Ce01 O17 112.46(18) . .
O27 Ce01 O17 66.13(15) . .
O7 Ce01 O17 47.50(15) . .
O26 Ce01 O17 109.61(16) . .
O11 Ce01 O17 109.88(17) . .
O25 Rb02 O18 94.6(3) . 1_455
O25 Rb02 O14 84.4(2) . 2_755
O18 Rb02 O14 175.7(4) 1_455 2_755
O25 Rb02 O15 173.2(3) . 2_655
O18 Rb02 O15 91.68(17) 1_455 2_655
O14 Rb02 O15 89.5(4) 2_755 2_655
O25 Rb02 O9 106.0(3) . .
O18 Rb02 O9 106.9(2) 1_455 .
O14 Rb02 O9 77.4(2) 2_755 .
O15 Rb02 O9 69.6(3) 2_655 .
O25 Rb02 O22 66.5(2) . .
O18 Rb02 O22 108.2(2) 1_455 .
O14 Rb02 O22 67.6(2) 2_755 .
O15 Rb02 O22 113.8(3) 2_655 .
O9 Rb02 O22 144.61(18) . .
O25 Rb02 O16 104.5(3) . .
O18 Rb02 O16 66.3(2) 1_455 .
O14 Rb02 O16 118.0(2) 2_755 .
O15 Rb02 O16 75.9(3) 2_655 .
O9 Rb02 O16 40.81(17) . .
O22 Rb02 O16 169.59(18) . .
O25 Rb02 O20 106.8(2) . .
O18 Rb02 O20 104.5(2) 1_455 .
O14 Rb02 O20 71.8(2) 2_755 .
O15 Rb02 O20 73.8(3) 2_655 .
O9 Rb02 O20 131.8(2) . .
O22 Rb02 O20 40.35(16) . .
O16 Rb02 O20 148.04(18) . .
O25 Rb02 N00Q 111.4(3) . .
O18 Rb02 N00Q 85.9(2) 1_455 .
O14 Rb02 N00Q 98.4(2) 2_755 .
O15 Rb02 N00Q 66.5(3) 2_655 .
O9 Rb02 N00Q 21.19(15) . .
O22 Rb02 N00Q 165.80(19) . .
O16 Rb02 N00Q 20.84(16) . .
O20 Rb02 N00Q 139.30(19) . .
O25 Rb02 N10 86.8(3) . .
O18 Rb02 N10 113.4(2) 1_455 .
O14 Rb02 N10 62.3(2) 2_755 .
O15 Rb02 N10 93.0(3) 2_655 .
O9 Rb02 N10 136.44(19) . .
O22 Rb02 N10 20.98(14) . .
O16 Rb02 N10 168.74(17) . .
O20 Rb02 N10 21.06(15) . .
N00Q Rb02 N10 152.9(2) . .
O14 N003 O11 123.7(10) . .
O14 N003 O27 118.6(10) . .
O11 N003 O27 117.7(8) . .
N00T O28 Ce01 97.3(4) . .
N003 O27 Ce01 97.2(5) . .
N00R O26 Ce01 96.5(5) . .
C01C C008 C00K 109.1(8) . .
C01C C008 H00A 109.9 . .
C00K C008 H00A 109.9 . .
C01C C008 H00B 109.9 . .
C00K C008 H00B 109.9 . .
H00A C008 H00B 108.3 . .
O19 N009 O17 124.5(7) . .
O19 N009 O7 118.4(8) . .
O17 N009 O7 117.0(5) . .
C01K C00A N00W 111.3(9) . .
C01K C00A H00C 109.4 . .
N00W C00A H00C 109.4 . .
C01K C00A H00D 109.4 . .
N00W C00A H00D 109.4 . .
H00C C00A H00D 108.0 . .
N00U O25 Rb02 170.1(7) . .
C022 O4 H4C 107.5 . .
O22 N10 O20 120.1(8) . .
O22 N10 O5 119.4(8) . .
O20 N10 O5 120.3(7) . .
O22 N10 Rb02 63.3(5) . .
O20 N10 Rb02 65.2(4) . .
O5 N10 Rb02 146.1(5) . .
C022 C00F C6 110.8(8) . .
C022 C00F C010 107.5(8) . .
C6 C00F C010 106.6(9) . .
C022 C00F H00E 110.6 . .
C6 C00F H00E 110.6 . .
C010 C00F H00E 110.6 . .
N00R O24 Ce01 96.8(5) . .
C01T C00I C01H 108.7(8) . .
C01T C00I H00F 109.9 . .
C01H C00I H00F 109.9 . .
C01T C00I H00G 109.9 . .
C01H C00I H00G 109.9 . .
H00F C00I H00G 108.3 . .
O18 N00J O13 122.2(7) . .
O18 N00J O8 121.9(9) . .
O13 N00J O8 115.9(8) . .
C008 C00K C01Z 108.7(7) . .
C008 C00K C01K 109.4(8) . .
C01Z C00K C01K 109.1(7) . .
C008 C00K H00H 109.9 . .
C01Z C00K H00H 109.9 . .
C01K C00K H00H 109.9 . .
N10 O22 Rb02 95.7(5) . .
N00U O21 Ce01 97.3(5) . .
N10 O20 Rb02 93.7(5) . .
C013 N00P C00Y 111.8(9) . .
C013 N00P C00Z 108.6(7) . .
C00Y N00P C00Z 108.9(9) . .
C013 N00P H00O 109.2 . .
C00Y N00P H00O 109.2 . .
C00Z N00P H00O 109.2 . .
O16 N00Q O9 120.5(8) . .
O16 N00Q O6 120.4(8) . .
O9 N00Q O6 119.1(7) . .
O16 N00Q Rb02 64.6(5) . .
O9 N00Q Rb02 62.0(4) . .
O6 N00Q Rb02 152.4(6) . .
O15 N00R O26 122.6(8) . .
O15 N00R O24 118.7(9) . .
O26 N00R O24 118.6(8) . .
O23 N00T O28 123.4(8) . .
O23 N00T O12 119.1(8) . .
O28 N00T O12 117.4(5) . .
O25 N00U O10 124.4(10) . .
O25 N00U O21 118.3(9) . .
O10 N00U O21 117.3(8) . .
C01C N00W C01E 110.1(7) . .
C01C N00W C00A 108.7(8) . .
C01E N00W C00A 109.9(7) . .
C01C N00W H00P 109.3 . .
C01E N00W H00P 109.3 . .
C00A N00W H00P 109.3 . .
N01P C00X C023 107.4(6) . .
N01P C00X H00I 110.2 . .
C023 C00X H00I 110.2 . .
N01P C00X H00J 110.2 . .
C023 C00X H00J 110.2 . .
H00I C00X H00J 108.5 . .
N00P C00Y C010 109.4(7) . .
N00P C00Y H00K 109.8 . .
C010 C00Y H00K 109.8 . .
N00P C00Y H00L 109.8 . .
C010 C00Y H00L 109.8 . .
H00K C00Y H00L 108.2 . .
N00P C00Z C022 110.7(8) . .
N00P C00Z H00M 109.5 . .
C022 C00Z H00M 109.5 . .
N00P C00Z H00N 109.5 . .
C022 C00Z H00N 109.5 . .
H00M C00Z H00N 108.1 . .
C00Y C010 C00F 109.5(8) . .
C00Y C010 H01A 109.8 . .
C00F C010 H01A 109.8 . .
C00Y C010 H01B 109.8 . .
C00F C010 H01B 109.8 . .
H01A C010 H01B 108.2 . .
N00J O18 Rb02 170.9(8) . 1_655
N00P C013 C6 109.1(9) . .
N00P C013 H01C 109.9 . .
C6 C013 H01C 109.9 . .
N00P C013 H01D 109.9 . .
C6 C013 H01D 109.9 . .
H01C C013 H01D 108.3 . .
N009 O17 Ce01 96.9(4) . .
N00Q O16 Rb02 94.5(5) . .
N00R O15 Rb02 165.8(8) . 2_645
N01F C018 C01I 110.6(9) . .
N01F C018 H01E 109.5 . .
C01I C018 H01E 109.5 . .
N01F C018 H01F 109.5 . .
C01I C018 H01F 109.5 . .
H01E C018 H01F 108.1 . .
N003 O14 Rb02 163.7(8) . 2_745
N00J O13 Ce01 97.5(5) . .
C01I O3 H3C 111.9 . .
N00W C01C C008 110.7(8) . .
N00W C01C H01G 109.5 . .
C008 C01C H01G 109.5 . .
N00W C01C H01H 109.5 . .
C008 C01C H01H 109.5 . .
H01G C01C H01H 108.1 . .
N00T O12 Ce01 97.2(4) . .
N00W C01E C01Z 109.7(6) . .
N00W C01E H01I 109.7 . .
C01Z C01E H01I 109.7 . .
N00W C01E H01J 109.7 . .
C01Z C01E H01J 109.7 . .
H01I C01E H01J 108.2 . .
C01V N01F C018 112.6(11) . .
C01V N01F C01N 105.6(11) . .
C018 N01F C01N 109.8(9) . .
C01V N01F H01W 109.6 . .
C018 N01F H01W 109.6 . .
C01N N01F H01W 109.6 . .
N003 O11 Ce01 97.0(5) . .
C00I C01H C3 111.0(7) . .
C00I C01H C023 108.7(7) . .
C3 C01H C023 106.8(7) . .
C00I C01H H01K 110.1 . .
C3 C01H H01K 110.1 . .
C023 C01H H01K 110.1 . .
O3 C01I C018 111.0(13) . .
O3 C01I C01O 111.5(10) . .
C018 C01I C01O 108.1(9) . .
O3 C01I H01L 108.7 . .
C018 C01I H01L 108.7 . .
C01O C01I H01L 108.7 . .
C00A C01K C00K 107.9(9) . .
C00A C01K H01M 110.1 . .
C00K C01K H01M 110.1 . .
C00A C01K H01N 110.1 . .
C00K C01K H01N 110.1 . .
H01M C01K H01N 108.4 . .
N00U O10 Ce01 97.0(6) . .
C0AA C01N N01F 111.3(12) . .
C0AA C01N H01O 109.4 . .
N01F C01N H01O 109.4 . .
C0AA C01N H01P 109.4 . .
N01F C01N H01P 109.4 . .
H01O C01N H01P 108.0 . .
C0AA C01O C01I 110.8(12) . .
C0AA C01O C11 109.2(13) . .
C01I C01O C11 107.3(11) . .
C0AA C01O H01Q 109.8 . .
C01I C01O H01Q 109.8 . .
C11 C01O H01Q 109.8 . .
C01T N01P C020 110.7(7) . .
C01T N01P C00X 108.3(7) . .
C020 N01P C00X 111.0(7) . .
C01T N01P H01X 108.9 . .
C020 N01P H01X 108.9 . .
C00X N01P H01X 108.9 . .
N00Q O9 Rb02 96.8(5) . .
N01P C01T C00I 111.4(7) . .
N01P C01T H01R 109.4 . .
C00I C01T H01R 109.4 . .
N01P C01T H01S 109.4 . .
C00I C01T H01S 109.4 . .
H01R C01T H01S 108.0 . .
N00J O8 Ce01 98.5(5) . .
N01F C01V C11 110.9(9) . .
N01F C01V H01T 109.5 . .
C11 C01V H01T 109.5 . .
N01F C01V H01U 109.5 . .
C11 C01V H01U 109.5 . .
H01T C01V H01U 108.1 . .
C01Z O2 H2C 109.0 . .
N009 O7 Ce01 98.6(4) . .
O2 C01Z C00K 108.6(6) . .
O2 C01Z C01E 111.3(6) . .
C00K C01Z C01E 108.0(6) . .
O2 C01Z H01V 109.6 . .
C00K C01Z H01V 109.6 . .
C01E C01Z H01V 109.6 . .
N01P C020 C3 110.6(7) . .
N01P C020 H02A 109.5 . .
C3 C020 H02A 109.5 . .
N01P C020 H02B 109.5 . .
C3 C020 H02B 109.5 . .
H02A C020 H02B 108.1 . .
O4 C022 C00F 108.4(7) . .
O4 C022 C00Z 111.4(9) . .
C00F C022 C00Z 109.1(7) . .
O4 C022 H02C 109.3 . .
C00F C022 H02C 109.3 . .
C00Z C022 H02C 109.3 . .
C01H C023 C00X 110.4(7) . .
C01H C023 H02D 109.6 . .
C00X C023 H02D 109.6 . .
C01H C023 H02E 109.6 . .
C00X C023 H02E 109.6 . .
H02D C023 H02E 108.1 . .
O1 C3 C01H 113.0(7) . .
O1 C3 C020 111.0(8) . .
C01H C3 C020 108.3(7) . .
O1 C3 H3A 108.1 . .
C01H C3 H3A 108.1 . .
C020 C3 H3A 108.1 . .
C01V C11 C01O 107.1(10) . .
C01V C11 H11A 110.3 . .
C01O C11 H11A 110.3 . .
C01V C11 H11B 110.3 . .
C01O C11 H11B 110.3 . .
H11A C11 H11B 108.6 . .
C3 O1 H1C 109.7 . .
C00F C6 C013 109.9(9) . .
C00F C6 H6A 109.7 . .
C013 C6 H6A 109.7 . .
C00F C6 H6B 109.7 . .
C013 C6 H6B 109.7 . .
H6A C6 H6B 108.2 . .
C01O C0AA C01N 108.6(12) . .
C01O C0AA H0AA 110.0 . .
C01N C0AA H0AA 110.0 . .
C01O C0AA H0AB 110.0 . .
C01N C0AA H0AB 110.0 . .
H0AA C0AA H0AB 108.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce01 O21 2.596(5) .
Ce01 O8 2.611(5) .
Ce01 O12 2.618(5) .
Ce01 O24 2.631(5) .
Ce01 O13 2.632(5) .
Ce01 O28 2.633(5) .
Ce01 O10 2.634(5) .
Ce01 O27 2.641(5) .
Ce01 O7 2.646(5) .
Ce01 O26 2.647(5) .
Ce01 O11 2.664(5) .
Ce01 O17 2.703(5) .
Rb02 O25 2.847(8) .
Rb02 O18 2.864(8) 1_455
Rb02 O14 2.878(8) 2_755
Rb02 O15 2.894(8) 2_655
Rb02 O9 3.034(6) .
Rb02 O22 3.079(6) .
Rb02 O16 3.092(7) .
Rb02 O20 3.120(7) .
Rb02 N00Q 3.412(7) .
Rb02 N10 3.429(8) .
N003 O14 1.223(10) .
N003 O11 1.244(11) .
N003 O27 1.279(10) .
O28 N00T 1.240(8) .
O26 N00R 1.242(11) .
C008 C01C 1.496(11) .
C008 C00K 1.513(11) .
C008 H00A 0.9700 .
C008 H00B 0.9700 .
N009 O19 1.220(7) .
N009 O17 1.245(8) .
N009 O7 1.283(8) .
C00A C01K 1.492(12) .
C00A N00W 1.498(14) .
C00A H00C 0.9700 .
C00A H00D 0.9700 .
O25 N00U 1.219(9) .
O4 C022 1.417(10) .
O4 H4C 0.8517 .
N10 O22 1.234(8) .
N10 O20 1.235(9) .
N10 O5 1.253(8) .
C00F C022 1.496(12) .
C00F C6 1.501(15) .
C00F C010 1.553(13) .
C00F H00E 0.9800 .
O24 N00R 1.260(10) .
O23 N00T 1.222(6) .
C00I C01T 1.503(12) .
C00I C01H 1.513(13) .
C00I H00F 0.9700 .
C00I H00G 0.9700 .
N00J O18 1.200(9) .
N00J O13 1.258(10) .
N00J O8 1.261(9) .
C00K C01Z 1.524(10) .
C00K C01K 1.533(13) .
C00K H00H 0.9800 .
O21 N00U 1.285(12) .
N00P C013 1.455(12) .
N00P C00Y 1.485(12) .
N00P C00Z 1.498(11) .
N00P H00O 0.9800 .
N00Q O16 1.218(9) .
N00Q O9 1.242(8) .
N00Q O6 1.245(9) .
N00R O15 1.232(9) .
N00T O12 1.269(8) .
N00U O10 1.230(11) .
N00W C01C 1.468(11) .
N00W C01E 1.476(9) .
N00W H00P 0.9800 .
C00X N01P 1.501(10) .
C00X C023 1.539(14) .
C00X H00I 0.9700 .
C00X H00J 0.9700 .
C00Y C010 1.509(12) .
C00Y H00K 0.9700 .
C00Y H00L 0.9700 .
C00Z C022 1.504(13) .
C00Z H00M 0.9700 .
C00Z H00N 0.9700 .
C010 H01A 0.9700 .
C010 H01B 0.9700 .
O18 Rb02 2.864(8) 1_655
C013 C6 1.523(14) .
C013 H01C 0.9700 .
C013 H01D 0.9700 .
O15 Rb02 2.894(8) 2_645
C018 N01F 1.450(14) .
C018 C01I 1.494(17) .
C018 H01E 0.9700 .
C018 H01F 0.9700 .
O14 Rb02 2.878(8) 2_745
O3 C01I 1.387(13) .
O3 H3C 0.8510 .
C01C H01G 0.9700 .
C01C H01H 0.9700 .
C01E C01Z 1.539(11) .
C01E H01I 0.9700 .
C01E H01J 0.9700 .
N01F C01V 1.418(13) .
N01F C01N 1.505(15) .
N01F H01W 0.9800 .
C01H C3 1.513(11) .
C01H C023 1.535(11) .
C01H H01K 0.9800 .
C01I C01O 1.506(17) .
C01I H01L 0.9800 .
C01K H01M 0.9700 .
C01K H01N 0.9700 .
C01N C0AA 1.46(2) .
C01N H01O 0.9700 .
C01N H01P 0.9700 .
C01O C0AA 1.45(2) .
C01O C11 1.549(15) .
C01O H01Q 0.9800 .
N01P C01T 1.475(12) .
N01P C020 1.476(9) .
N01P H01X 0.9800 .
C01T H01R 0.9700 .
C01T H01S 0.9700 .
C01V C11 1.495(15) .
C01V H01T 0.9700 .
C01V H01U 0.9700 .
O2 C01Z 1.413(8) .
O2 H2C 0.8512 .
C01Z H01V 0.9800 .
C020 C3 1.532(12) .
C020 H02A 0.9700 .
C020 H02B 0.9700 .
C022 H02C 0.9800 .
C023 H02D 0.9700 .
C023 H02E 0.9700 .
C3 O1 1.411(9) .
C3 H3A 0.9800 .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
O1 H1C 0.8521 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C0AA H0AA 0.9700 .
C0AA H0AB 0.9700 .
