#------------------------------------------------------------------------------
#$Date: 2019-12-24 02:08:39 +0200 (Tue, 24 Dec 2019) $
#$Revision: 245530 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/38/4133836.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_4133836
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 N12 O28 Rb Sm'
_chemical_formula_weight         1244.66
_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-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 111.977(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.9791(5)
_cell_length_b                   20.0918(8)
_cell_length_c                   12.5204(6)
_cell_measurement_reflns_used    9623
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.1700
_cell_measurement_theta_min      2.0170
_cell_volume                     2327.9(2)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.846
_diffrn_measurement_device_type  'rigaku synergy'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0789
_diffrn_reflns_av_unetI/netI     0.0958
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.846
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31019
_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.736
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.829
_diffrn_reflns_theta_min         2.026
_exptl_absorpt_coefficient_mu    2.406
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31414
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_description       block
_exptl_crystal_F_000             1262
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.081
_refine_diff_density_min         -1.220
_refine_diff_density_rms         0.164
_refine_ls_abs_structure_details
;
 Flack x determined using 2795 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.004(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         11737
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0514
_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)+(0.0406P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1122
_reflns_Friedel_coverage         0.698
_reflns_Friedel_fraction_full    0.908
_reflns_Friedel_fraction_max     0.621
_reflns_number_gt                8368
_reflns_number_total             11737
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b11697_si_004.cif
_cod_data_source_block           (R3HQ)4RbSm(NO3)8-T293K
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4133836
_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'
'-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
Sm01 Sm 0.99578(4) 0.50979(2) -0.00948(3) 0.02431(10) Uani 1 1 d . .
Rb2 Rb 0.49655(9) 0.75789(11) -0.01044(9) 0.03581(19) Uani 1 1 d . .
N003 N 1.1988(13) 0.4026(5) -0.0222(10) 0.043(3) Uani 1 1 d . .
O28 O 1.1830(7) 0.5463(3) 0.1870(4) 0.0449(15) Uani 1 1 d . .
O27 O 1.1012(6) 0.4258(3) -0.1140(4) 0.0412(14) Uani 1 1 d . .
O26 O 0.9017(7) 0.3895(3) -0.0057(5) 0.0392(14) Uani 1 1 d . .
C008 C 1.4580(12) 0.5431(6) 0.8314(9) 0.048(3) Uani 1 1 d . .
H00A H 1.425515 0.563602 0.887673 0.057 Uiso 1 1 calc R U
H00B H 1.562518 0.546345 0.859737 0.057 Uiso 1 1 calc R U
N009 N 0.8511(6) 0.5068(6) -0.2719(4) 0.0378(14) Uani 1 1 d . .
C00A C 1.4268(17) 0.4754(8) 0.6256(13) 0.066(4) Uani 1 1 d . .
H00C H 1.518063 0.451840 0.657054 0.079 Uiso 1 1 calc R U
H00D H 1.379346 0.462712 0.545386 0.079 Uiso 1 1 calc R U
O25 O 0.7168(12) 0.6655(5) 0.0006(10) 0.068(3) Uani 1 1 d . .
O4 O 0.6743(7) 0.2054(4) 0.4956(5) 0.0625(19) Uani 1 1 d . .
H4C H 0.710768 0.178062 0.462585 0.075 Uiso 1 1 d R U
N10 N 0.6983(9) 0.7933(4) 0.2664(7) 0.042(2) Uani 1 1 d . .
C00F C 0.6922(10) 0.2460(5) 0.6780(8) 0.045(3) Uani 1 1 d . .
H00E H 0.590235 0.236822 0.662788 0.054 Uiso 1 1 calc R U
O24 O 0.7614(6) 0.4679(3) 0.0081(5) 0.0393(13) Uani 1 1 d . .
O23 O 1.1958(7) 0.5077(6) 0.3521(4) 0.078(2) Uani 1 1 d . .
C00I C 0.5611(12) 0.5561(5) 0.3781(9) 0.039(2) Uani 1 1 d . .
H00F H 0.463151 0.573203 0.352358 0.046 Uiso 1 1 calc R U
H00G H 0.607213 0.564328 0.460203 0.046 Uiso 1 1 calc R U
N00J N 1.1990(11) 0.6159(5) -0.0317(7) 0.030(2) Uani 1 1 d . .
C00K C 1.3930(9) 0.5791(5) 0.7181(7) 0.038(2) Uani 1 1 d . .
H00H H 1.417955 0.626456 0.728674 0.045 Uiso 1 1 calc R U
O22 O 0.7334(8) 0.7431(3) 0.2283(6) 0.057(2) Uani 1 1 d . .
O21 O 0.7926(6) 0.5934(3) -0.0937(5) 0.0398(14) Uani 1 1 d . .
O20 O 0.5725(7) 0.8113(4) 0.2369(6) 0.0637(19) Uani 1 1 d . .
N00P N 0.9563(7) 0.2694(4) 0.7211(6) 0.0452(19) Uani 1 1 d . .
H00O H 1.058658 0.277528 0.736371 0.054 Uiso 1 1 calc R U
N00Q N 0.2906(9) 0.8020(4) -0.2844(7) 0.050(2) Uani 1 1 d . .
N00R N 0.7878(12) 0.4064(5) 0.0061(9) 0.038(3) Uani 1 1 d . .
O19 O 0.7952(7) 0.4979(5) -0.3775(4) 0.061(2) Uani 1 1 d . .
N00T N 1.1381(7) 0.5103(6) 0.2472(4) 0.0411(14) Uani 1 1 d . .
N00U N 0.7988(13) 0.6194(5) 0.0019(11) 0.044(3) Uani 1 1 d . .
N00W N 1.3323(9) 0.4567(4) 0.6917(6) 0.0402(18) Uani 1 1 d . .
H00P H 1.309382 0.409087 0.681530 0.048 Uiso 1 1 calc R U
C00X C 0.5506(10) 0.5041(7) 0.1610(6) 0.056(3) Uani 1 1 d . .
H00I H 0.449537 0.491275 0.130418 0.067 Uiso 1 1 calc R U
H00J H 0.592361 0.492879 0.104703 0.067 Uiso 1 1 calc R U
C00Y C 0.9369(11) 0.2595(9) 0.8330(8) 0.062(3) Uani 1 1 d . .
H00K H 0.959239 0.300239 0.877725 0.075 Uiso 1 1 calc R U
H00L H 1.001090 0.224713 0.877508 0.075 Uiso 1 1 calc R U
C00Z C 0.9092(12) 0.2074(6) 0.6512(11) 0.062(4) Uani 1 1 d . .
H00M H 0.960416 0.169523 0.696014 0.075 Uiso 1 1 calc R U
H00N H 0.933215 0.210556 0.583096 0.075 Uiso 1 1 calc R U
C010 C 0.7817(13) 0.2400(6) 0.8057(8) 0.072(4) Uani 1 1 d . .
H01A H 0.740758 0.268394 0.848365 0.087 Uiso 1 1 calc R U
H01B H 0.777967 0.194422 0.830161 0.087 Uiso 1 1 calc R U
O18 O 1.2812(11) 0.6574(4) -0.0395(8) 0.055(3) Uani 1 1 d . .
C013 C 0.8708(15) 0.3257(7) 0.6567(12) 0.070(4) Uani 1 1 d . .
H01C H 0.879003 0.328801 0.582108 0.084 Uiso 1 1 calc R U
H01D H 0.907350 0.366770 0.698266 0.084 Uiso 1 1 calc R U
O17 O 0.9550(6) 0.5437(3) -0.2253(5) 0.0429(14) Uani 1 1 d . .
O16 O 0.2679(9) 0.7450(3) -0.2587(7) 0.065(2) Uani 1 1 d . .
O15 O 0.7071(13) 0.3652(6) 0.0233(11) 0.085(4) Uani 1 1 d . .
C018 C 0.1230(16) 0.2080(7) 0.3647(14) 0.090(6) Uani 1 1 d . .
H01E H 0.061066 0.171638 0.323777 0.107 Uiso 1 1 calc R U
H01F H 0.136423 0.204697 0.445314 0.107 Uiso 1 1 calc R U
O14 O 1.2776(13) 0.3572(6) -0.0326(10) 0.079(4) Uani 1 1 d . .
O13 O 1.0798(7) 0.6298(3) -0.0237(5) 0.0438(14) Uani 1 1 d . .
O3 O 0.3770(9) 0.1985(5) 0.4653(7) 0.095(3) Uani 1 1 d . .
H3C H 0.461312 0.200998 0.464403 0.115 Uiso 1 1 d R U
C01C C 1.4132(14) 0.4709(6) 0.8159(9) 0.065(4) Uani 1 1 d . .
H01G H 1.498145 0.442776 0.845138 0.078 Uiso 1 1 calc R U
H01H H 1.352609 0.461288 0.859166 0.078 Uiso 1 1 calc R U
O12 O 1.0316(6) 0.4720(3) 0.1945(4) 0.0405(14) Uani 1 1 d . .
C01E C 1.1966(9) 0.4958(4) 0.6500(9) 0.052(3) Uani 1 1 d . .
H01I H 1.134800 0.481742 0.689945 0.063 Uiso 1 1 calc R U
H01J H 1.145437 0.487999 0.568260 0.063 Uiso 1 1 calc R U
N01F N 0.0545(9) 0.2709(6) 0.3186(7) 0.061(3) Uani 1 1 d . .
H01W H -0.035757 0.274934 0.332147 0.073 Uiso 1 1 calc R U
O11 O 1.2094(7) 0.4254(3) 0.0703(5) 0.0438(15) Uani 1 1 d . .
C01H C 0.6436(9) 0.5916(5) 0.3151(7) 0.043(2) Uani 1 1 d . .
H01K H 0.647793 0.639432 0.331121 0.051 Uiso 1 1 calc R U
C01I C 0.2686(13) 0.2022(6) 0.3526(11) 0.056(4) Uani 1 1 d . .
H01L H 0.270503 0.161308 0.310488 0.068 Uiso 1 1 calc R U
C01K C 1.4532(13) 0.5484(6) 0.6340(11) 0.046(3) Uani 1 1 d . .
H01M H 1.407079 0.568635 0.558723 0.055 Uiso 1 1 calc R U
H01N H 1.556152 0.557011 0.660261 0.055 Uiso 1 1 calc R U
O10 O 0.8883(7) 0.5952(3) 0.0910(5) 0.0449(15) Uani 1 1 d . .
C01N C 0.155(2) 0.3279(8) 0.3784(13) 0.099(6) Uani 1 1 d . .
H01O H 0.106406 0.370074 0.351492 0.119 Uiso 1 1 calc R U
H01P H 0.178906 0.325179 0.460860 0.119 Uiso 1 1 calc R U
C01O C 0.2873(11) 0.2613(8) 0.2853(10) 0.064(3) Uani 1 1 d . .
H01Q H 0.377008 0.257403 0.270995 0.076 Uiso 1 1 calc R U
N01P N 0.6299(8) 0.4685(4) 0.2731(6) 0.0428(17) Uani 1 1 d . .
H01X H 0.625791 0.420499 0.258046 0.051 Uiso 1 1 calc R U
O9 O 0.4113(7) 0.8287(3) -0.2396(6) 0.0593(18) Uani 1 1 d . .
C01T C 0.5577(15) 0.4822(6) 0.3552(11) 0.054(3) Uani 1 1 d . .
H01R H 0.607030 0.458519 0.426711 0.065 Uiso 1 1 calc R U
H01S H 0.458429 0.466801 0.323035 0.065 Uiso 1 1 calc R U
O8 O 1.2263(6) 0.5533(3) -0.0283(4) 0.0389(13) Uani 1 1 d . .
C01V C 0.0238(13) 0.2771(8) 0.1967(9) 0.083(5) Uani 1 1 d . .
H01T H -0.011184 0.321605 0.171245 0.100 Uiso 1 1 calc R U
H01U H -0.051451 0.245742 0.154598 0.100 Uiso 1 1 calc R U
O2 O 1.1708(6) 0.6074(3) 0.5673(5) 0.0529(16) Uani 1 1 d . .
H2C H 1.081806 0.597941 0.535091 0.064 Uiso 1 1 d R U
O7 O 0.8065(6) 0.4714(3) -0.2061(4) 0.0379(13) Uani 1 1 d . .
C01Z C 1.2315(9) 0.5709(5) 0.6717(7) 0.0362(19) Uani 1 1 d . .
H01V H 1.192948 0.587642 0.727988 0.043 Uiso 1 1 calc R U
C020 C 0.7853(10) 0.4896(5) 0.3214(10) 0.057(3) Uani 1 1 d . .
H02A H 0.829584 0.480868 0.265769 0.068 Uiso 1 1 calc R U
H02B H 0.837272 0.464492 0.390704 0.068 Uiso 1 1 calc R U
C022 C 0.7500(10) 0.1970(5) 0.6158(9) 0.041(2) Uani 1 1 d . .
H02C H 0.732795 0.151844 0.637349 0.049 Uiso 1 1 calc R U
C023 C 0.5650(11) 0.5789(6) 0.1862(7) 0.059(3) Uani 1 1 d . .
H02D H 0.618170 0.599491 0.144062 0.070 Uiso 1 1 calc R U
H02E H 0.469663 0.598951 0.160440 0.070 Uiso 1 1 calc R U
C3 C 0.7941(10) 0.5637(5) 0.3492(7) 0.041(2) Uani 1 1 d . .
H3A H 0.839899 0.585750 0.301734 0.049 Uiso 1 1 calc R U
O6 O 0.1898(8) 0.8337(4) -0.3579(6) 0.072(2) Uani 1 1 d . .
O5 O 0.7971(7) 0.8289(3) 0.3370(5) 0.0564(17) Uani 1 1 d . .
C11 C 0.1564(14) 0.2637(10) 0.1713(9) 0.087(4) Uani 1 1 d . .
H11A H 0.169333 0.298536 0.122405 0.104 Uiso 1 1 calc R U
H11B H 0.146612 0.221560 0.131146 0.104 Uiso 1 1 calc R U
O1 O 0.8824(7) 0.5762(3) 0.4677(5) 0.0541(17) Uani 1 1 d . .
H1C H 0.853544 0.552357 0.510600 0.065 Uiso 1 1 d R U
C6 C 0.7105(14) 0.3164(7) 0.6405(13) 0.063(4) Uani 1 1 d . .
H6A H 0.683567 0.348558 0.686672 0.076 Uiso 1 1 calc R U
H6B H 0.648825 0.322958 0.560329 0.076 Uiso 1 1 calc R U
C0AA C 0.2887(18) 0.3241(8) 0.3528(15) 0.094(5) Uani 1 1 d . .
H0AA H 0.372587 0.323963 0.424310 0.112 Uiso 1 1 calc R U
H0AB H 0.294940 0.362790 0.308557 0.112 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'
Sm Sm -0.1638 3.4418 '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 Sm01 O8 110.0(2) . .
O21 Sm01 O12 113.75(19) . .
O8 Sm01 O12 113.57(17) . .
O21 Sm01 O24 69.00(18) . .
O8 Sm01 O24 179.0(2) . .
O12 Sm01 O24 66.97(17) . .
O21 Sm01 O28 112.9(2) . .
O8 Sm01 O28 68.53(18) . .
O12 Sm01 O28 49.56(17) . .
O24 Sm01 O28 111.67(18) . .
O21 Sm01 O13 65.3(2) . .
O8 Sm01 O13 49.19(19) . .
O12 Sm01 O13 114.77(19) . .
O24 Sm01 O13 129.9(2) . .
O28 Sm01 O13 70.21(19) . .
O21 Sm01 O10 49.51(18) . .
O8 Sm01 O10 111.7(2) . .
O12 Sm01 O10 68.90(18) . .
O24 Sm01 O10 67.64(19) . .
O28 Sm01 O10 68.4(2) . .
O13 Sm01 O10 67.6(2) . .
O21 Sm01 O27 129.34(17) . .
O8 Sm01 O27 68.02(18) . .
O12 Sm01 O27 112.32(19) . .
O24 Sm01 O27 112.6(2) . .
O28 Sm01 O27 112.4(2) . .
O13 Sm01 O27 111.73(19) . .
O10 Sm01 O27 178.77(19) . .
O21 Sm01 O7 67.56(18) . .
O8 Sm01 O7 112.03(17) . .
O12 Sm01 O7 129.67(19) . .
O24 Sm01 O7 67.78(17) . .
O28 Sm01 O7 179.2(2) . .
O13 Sm01 O7 110.61(18) . .
O10 Sm01 O7 111.80(19) . .
O27 Sm01 O7 67.41(18) . .
O21 Sm01 O26 112.65(19) . .
O8 Sm01 O26 131.6(2) . .
O12 Sm01 O26 67.78(17) . .
O24 Sm01 O26 49.30(19) . .
O28 Sm01 O26 112.65(18) . .
O13 Sm01 O26 177.12(18) . .
O10 Sm01 O26 112.94(19) . .
O27 Sm01 O26 67.7(2) . .
O7 Sm01 O26 66.53(17) . .
O21 Sm01 O11 177.4(2) . .
O8 Sm01 O11 67.84(19) . .
O12 Sm01 O11 68.69(19) . .
O24 Sm01 O11 113.1(2) . .
O28 Sm01 O11 67.9(2) . .
O13 Sm01 O11 113.2(2) . .
O10 Sm01 O11 132.27(18) . .
O27 Sm01 O11 48.85(17) . .
O7 Sm01 O11 111.7(2) . .
O26 Sm01 O11 68.8(2) . .
O21 Sm01 O17 67.32(19) . .
O8 Sm01 O17 67.66(18) . .
O12 Sm01 O17 177.5(2) . .
O24 Sm01 O17 111.83(17) . .
O28 Sm01 O17 132.5(2) . .
O13 Sm01 O17 67.75(18) . .
O10 Sm01 O17 112.9(2) . .
O27 Sm01 O17 65.86(17) . .
O7 Sm01 O17 48.26(17) . .
O26 Sm01 O17 109.71(18) . .
O11 Sm01 O17 110.28(19) . .
O25 Rb2 O18 94.3(4) . 1_455
O25 Rb2 O14 84.7(2) . 2_755
O18 Rb2 O14 176.7(4) 1_455 2_755
O25 Rb2 O15 173.3(4) . 2_655
O18 Rb2 O15 92.3(2) 1_455 2_655
O14 Rb2 O15 88.8(5) 2_755 2_655
O25 Rb2 O9 106.9(3) . .
O18 Rb2 O9 106.2(2) 1_455 .
O14 Rb2 O9 77.1(3) 2_755 .
O15 Rb2 O9 70.0(3) 2_655 .
O25 Rb2 O22 65.6(3) . .
O18 Rb2 O22 108.9(2) 1_455 .
O14 Rb2 O22 67.8(3) 2_755 .
O15 Rb2 O22 113.2(3) 2_655 .
O9 Rb2 O22 144.5(2) . .
O25 Rb2 O20 106.4(3) . .
O18 Rb2 O20 105.2(2) 1_455 .
O14 Rb2 O20 72.2(3) 2_755 .
O15 Rb2 O20 72.8(3) 2_655 .
O9 Rb2 O20 131.6(2) . .
O22 Rb2 O20 40.84(18) . .
O25 Rb2 O16 105.1(3) . .
O18 Rb2 O16 65.1(2) 1_455 .
O14 Rb2 O16 118.1(3) 2_755 .
O15 Rb2 O16 76.8(3) 2_655 .
O9 Rb2 O16 41.29(18) . .
O22 Rb2 O16 169.2(2) . .
O20 Rb2 O16 147.7(2) . .
O25 Rb2 N10 86.2(3) . .
O18 Rb2 N10 114.2(2) 1_455 .
O14 Rb2 N10 62.7(3) 2_755 .
O15 Rb2 N10 92.1(3) 2_655 .
O9 Rb2 N10 136.4(2) . .
O22 Rb2 N10 21.22(16) . .
O20 Rb2 N10 21.27(17) . .
O16 Rb2 N10 168.7(2) . .
O25 Rb2 N00Q 112.7(3) . .
O18 Rb2 N00Q 85.1(2) 1_455 .
O14 Rb2 N00Q 98.2(3) 2_755 .
O15 Rb2 N00Q 66.8(3) 2_655 .
O9 Rb2 N00Q 21.38(17) . .
O22 Rb2 N00Q 165.9(2) . .
O20 Rb2 N00Q 138.7(2) . .
O16 Rb2 N00Q 21.32(17) . .
N10 Rb2 N00Q 152.6(2) . .
O11 N003 O14 123.0(11) . .
O11 N003 O27 119.0(10) . .
O14 N003 O27 118.0(12) . .
N00T O28 Sm01 96.6(5) . .
N003 O27 Sm01 95.7(6) . .
N00R O26 Sm01 95.8(6) . .
C00K C008 C01C 109.7(9) . .
C00K C008 H00A 109.7 . .
C01C C008 H00A 109.7 . .
C00K C008 H00B 109.7 . .
C01C C008 H00B 109.7 . .
H00A C008 H00B 108.2 . .
O17 N009 O19 123.8(8) . .
O17 N009 O7 117.5(5) . .
O19 N009 O7 118.5(9) . .
C01K C00A N00W 109.6(11) . .
C01K C00A H00C 109.7 . .
N00W C00A H00C 109.7 . .
C01K C00A H00D 109.7 . .
N00W C00A H00D 109.7 . .
H00C C00A H00D 108.2 . .
N00U O25 Rb2 171.9(9) . .
C022 O4 H4C 106.6 . .
O20 N10 O22 122.5(9) . .
O20 N10 O5 119.1(8) . .
O22 N10 O5 118.4(8) . .
O20 N10 Rb2 66.5(5) . .
O22 N10 Rb2 64.7(5) . .
O5 N10 Rb2 147.6(6) . .
C022 C00F C6 109.6(9) . .
C022 C00F C010 107.9(9) . .
C6 C00F C010 107.9(9) . .
C022 C00F H00E 110.4 . .
C6 C00F H00E 110.4 . .
C010 C00F H00E 110.4 . .
N00R O24 Sm01 96.6(6) . .
C01H C00I C01T 109.9(10) . .
C01H C00I H00F 109.7 . .
C01T C00I H00F 109.7 . .
C01H C00I H00G 109.7 . .
C01T C00I H00G 109.7 . .
H00F C00I H00G 108.2 . .
O18 N00J O13 123.1(9) . .
O18 N00J O8 122.7(9) . .
O13 N00J O8 114.1(9) . .
C01Z C00K C008 109.4(8) . .
C01Z C00K C01K 109.4(8) . .
C008 C00K C01K 108.3(8) . .
C01Z C00K H00H 109.9 . .
C008 C00K H00H 109.9 . .
C01K C00K H00H 109.9 . .
N10 O22 Rb2 94.1(6) . .
N00U O21 Sm01 97.4(6) . .
N10 O20 Rb2 92.3(5) . .
C013 N00P C00Z 109.4(8) . .
C013 N00P C00Y 111.4(10) . .
C00Z N00P C00Y 108.3(10) . .
C013 N00P H00O 109.2 . .
C00Z N00P H00O 109.2 . .
C00Y N00P H00O 109.2 . .
O16 N00Q O9 121.6(9) . .
O16 N00Q O6 119.1(9) . .
O9 N00Q O6 119.3(8) . .
O16 N00Q Rb2 66.1(5) . .
O9 N00Q Rb2 62.5(5) . .
O6 N00Q Rb2 153.0(7) . .
O15 N00R O26 121.6(10) . .
O15 N00R O24 119.9(10) . .
O26 N00R O24 118.3(9) . .
O15 N00R Sm01 174.0(8) . .
O26 N00R Sm01 59.7(5) . .
O24 N00R Sm01 58.6(5) . .
O23 N00T O28 123.0(9) . .
O23 N00T O12 119.6(9) . .
O28 N00T O12 117.2(5) . .
O23 N00T Sm01 177.3(10) . .
O28 N00T Sm01 59.0(3) . .
O12 N00T Sm01 58.3(3) . .
O25 N00U O10 124.0(11) . .
O25 N00U O21 119.5(10) . .
O10 N00U O21 116.5(10) . .
O25 N00U Sm01 176.6(9) . .
O10 N00U Sm01 59.2(6) . .
O21 N00U Sm01 57.3(5) . .
C01E N00W C01C 109.5(8) . .
C01E N00W C00A 110.4(8) . .
C01C N00W C00A 108.6(9) . .
C01E N00W H00P 109.5 . .
C01C N00W H00P 109.5 . .
C00A N00W H00P 109.5 . .
N01P C00X C023 107.3(7) . .
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 107.7(7) . .
N00P C00Y H00K 110.2 . .
C010 C00Y H00K 110.2 . .
N00P C00Y H00L 110.2 . .
C010 C00Y H00L 110.2 . .
H00K C00Y H00L 108.5 . .
N00P C00Z C022 110.9(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 111.6(9) . .
C00Y C010 H01A 109.3 . .
C00F C010 H01A 109.3 . .
C00Y C010 H01B 109.3 . .
C00F C010 H01B 109.3 . .
H01A C010 H01B 108.0 . .
N00J O18 Rb2 168.9(8) . 1_655
N00P C013 C6 109.8(11) . .
N00P C013 H01C 109.7 . .
C6 C013 H01C 109.7 . .
N00P C013 H01D 109.7 . .
C6 C013 H01D 109.7 . .
H01C C013 H01D 108.2 . .
N009 O17 Sm01 96.2(4) . .
N00Q O16 Rb2 92.6(6) . .
N00R O15 Rb2 166.9(10) . 2_645
N01F C018 C01I 110.7(10) . .
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 Rb2 164.2(10) . 2_745
N00J O13 Sm01 98.0(6) . .
C01I O3 H3C 111.9 . .
N00W C01C C008 109.8(9) . .
N00W C01C H01G 109.7 . .
C008 C01C H01G 109.7 . .
N00W C01C H01H 109.7 . .
C008 C01C H01H 109.7 . .
H01G C01C H01H 108.2 . .
N00T O12 Sm01 96.6(4) . .
N00W C01E C01Z 109.8(7) . .
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 112.1(12) . .
C01V N01F C01N 107.2(11) . .
C018 N01F C01N 109.6(9) . .
C01V N01F H01W 109.3 . .
C018 N01F H01W 109.3 . .
C01N N01F H01W 109.3 . .
N003 O11 Sm01 96.4(6) . .
C3 C01H C00I 110.9(8) . .
C3 C01H C023 107.5(8) . .
C00I C01H C023 107.9(8) . .
C3 C01H H01K 110.2 . .
C00I C01H H01K 110.2 . .
C023 C01H H01K 110.2 . .
O3 C01I C01O 112.9(10) . .
O3 C01I C018 107.7(12) . .
C01O C01I C018 108.5(10) . .
O3 C01I H01L 109.2 . .
C01O C01I H01L 109.2 . .
C018 C01I H01L 109.2 . .
C00A C01K C00K 110.1(12) . .
C00A C01K H01M 109.6 . .
C00K C01K H01M 109.6 . .
C00A C01K H01N 109.6 . .
C00K C01K H01N 109.6 . .
H01M C01K H01N 108.2 . .
N00U O10 Sm01 96.5(6) . .
C0AA C01N N01F 109.5(12) . .
C0AA C01N H01O 109.8 . .
N01F C01N H01O 109.8 . .
C0AA C01N H01P 109.8 . .
N01F C01N H01P 109.8 . .
H01O C01N H01P 108.2 . .
C0AA C01O C01I 108.7(10) . .
C0AA C01O C11 108.7(13) . .
C01I C01O C11 107.7(11) . .
C0AA C01O H01Q 110.5 . .
C01I C01O H01Q 110.5 . .
C11 C01O H01Q 110.5 . .
C01T N01P C020 111.4(8) . .
C01T N01P C00X 109.5(8) . .
C020 N01P C00X 110.1(8) . .
C01T N01P H01X 108.6 . .
C020 N01P H01X 108.6 . .
C00X N01P H01X 108.6 . .
N00Q O9 Rb2 96.1(5) . .
N01P C01T C00I 109.4(9) . .
N01P C01T H01R 109.8 . .
C00I C01T H01R 109.8 . .
N01P C01T H01S 109.8 . .
C00I C01T H01S 109.8 . .
H01R C01T H01S 108.2 . .
N00J O8 Sm01 98.7(6) . .
N01F C01V C11 110.7(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 109.4 . .
N009 O7 Sm01 98.0(4) . .
O2 C01Z C00K 109.0(7) . .
O2 C01Z C01E 110.5(7) . .
C00K C01Z C01E 108.2(7) . .
O2 C01Z H01V 109.7 . .
C00K C01Z H01V 109.7 . .
C01E C01Z H01V 109.7 . .
N01P C020 C3 109.4(7) . .
N01P C020 H02A 109.8 . .
C3 C020 H02A 109.8 . .
N01P C020 H02B 109.8 . .
C3 C020 H02B 109.8 . .
H02A C020 H02B 108.3 . .
O4 C022 C00F 108.6(8) . .
O4 C022 C00Z 112.5(10) . .
C00F C022 C00Z 109.1(8) . .
O4 C022 H02C 108.9 . .
C00F C022 H02C 108.9 . .
C00Z C022 H02C 108.9 . .
C01H C023 C00X 110.6(7) . .
C01H C023 H02D 109.5 . .
C00X C023 H02D 109.5 . .
C01H C023 H02E 109.5 . .
C00X C023 H02E 109.5 . .
H02D C023 H02E 108.1 . .
O1 C3 C01H 112.9(8) . .
O1 C3 C020 111.5(9) . .
C01H C3 C020 109.4(8) . .
O1 C3 H3A 107.6 . .
C01H C3 H3A 107.6 . .
C020 C3 H3A 107.6 . .
C01V C11 C01O 108.7(9) . .
C01V C11 H11A 110.0 . .
C01O C11 H11A 110.0 . .
C01V C11 H11B 110.0 . .
C01O C11 H11B 110.0 . .
H11A C11 H11B 108.3 . .
C3 O1 H1C 109.6 . .
C00F C6 C013 108.0(10) . .
C00F C6 H6A 110.1 . .
C013 C6 H6A 110.1 . .
C00F C6 H6B 110.1 . .
C013 C6 H6B 110.1 . .
H6A C6 H6B 108.4 . .
C01N C0AA C01O 109.9(12) . .
C01N C0AA H0AA 109.7 . .
C01O C0AA H0AA 109.7 . .
C01N C0AA H0AB 109.7 . .
C01O C0AA H0AB 109.7 . .
H0AA C0AA H0AB 108.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm01 O21 2.539(6) .
Sm01 O8 2.552(6) .
Sm01 O12 2.558(5) .
Sm01 O24 2.572(6) .
Sm01 O28 2.577(5) .
Sm01 O13 2.581(6) .
Sm01 O10 2.586(6) .
Sm01 O27 2.589(6) .
Sm01 O7 2.597(5) .
Sm01 O26 2.599(6) .
Sm01 O11 2.613(6) .
Sm01 O17 2.667(5) .
Rb2 O25 2.841(9) .
Rb2 O18 2.870(9) 1_455
Rb2 O14 2.905(11) 2_755
Rb2 O15 2.926(11) 2_655
Rb2 O9 3.025(7) .
Rb2 O22 3.053(7) .
Rb2 O20 3.091(7) .
Rb2 O16 3.103(8) .
Rb2 N10 3.369(8) .
Rb2 N00Q 3.391(8) .
N003 O11 1.212(13) .
N003 O14 1.244(12) .
N003 O27 1.284(12) .
O28 N00T 1.243(10) .
O26 N00R 1.247(13) .
C008 C00K 1.506(12) .
C008 C01C 1.509(13) .
C008 H00A 0.9700 .
C008 H00B 0.9700 .
N009 O17 1.230(10) .
N009 O19 1.240(7) .
N009 O7 1.288(9) .
C00A C01K 1.488(14) .
C00A N00W 1.517(17) .
C00A H00C 0.9700 .
C00A H00D 0.9700 .
O25 N00U 1.231(11) .
O4 C022 1.418(11) .
O4 H4C 0.8466 .
N10 O20 1.223(10) .
N10 O22 1.222(9) .
N10 O5 1.270(10) .
C00F C022 1.498(13) .
C00F C6 1.523(18) .
C00F C010 1.516(13) .
C00F H00E 0.9800 .
O24 N00R 1.265(12) .
O23 N00T 1.223(7) .
C00I C01H 1.515(14) .
C00I C01T 1.511(14) .
C00I H00F 0.9700 .
C00I H00G 0.9700 .
N00J O18 1.200(11) .
N00J O13 1.261(12) .
N00J O8 1.285(11) .
C00K C01Z 1.503(11) .
C00K C01K 1.523(15) .
C00K H00H 0.9800 .
O21 N00U 1.286(13) .
N00P C013 1.464(15) .
N00P C00Z 1.494(13) .
N00P C00Y 1.498(12) .
N00P H00O 0.9800 .
N00Q O16 1.234(10) .
N00Q O9 1.243(10) .
N00Q O6 1.253(10) .
N00R O15 1.229(11) .
N00T O12 1.278(10) .
N00U O10 1.238(12) .
N00W C01E 1.482(11) .
N00W C01C 1.487(12) .
N00W H00P 0.9800 .
C00X N01P 1.509(11) .
C00X C023 1.531(16) .
C00X H00I 0.9700 .
C00X H00J 0.9700 .
C00Y C010 1.508(15) .
C00Y H00K 0.9700 .
C00Y H00L 0.9700 .
C00Z C022 1.496(14) .
C00Z H00M 0.9700 .
C00Z H00N 0.9700 .
C010 H01A 0.9700 .
C010 H01B 0.9700 .
C013 C6 1.547(17) .
C013 H01C 0.9700 .
C013 H01D 0.9700 .
C018 N01F 1.451(16) .
C018 C01I 1.520(19) .
C018 H01E 0.9700 .
C018 H01F 0.9700 .
O3 C01I 1.423(13) .
O3 H3C 0.8476 .
C01C H01G 0.9700 .
C01C H01H 0.9700 .
C01E C01Z 1.550(13) .
C01E H01I 0.9700 .
C01E H01J 0.9700 .
N01F C01V 1.445(13) .
N01F C01N 1.519(17) .
N01F H01W 0.9800 .
C01H C3 1.507(13) .
C01H C023 1.529(11) .
C01H H01K 0.9800 .
C01I C01O 1.508(17) .
C01I H01L 0.9800 .
C01K H01M 0.9700 .
C01K H01N 0.9700 .
C01N C0AA 1.49(2) .
C01N H01O 0.9700 .
C01N H01P 0.9700 .
C01O C0AA 1.52(2) .
C01O C11 1.533(15) .
C01O H01Q 0.9800 .
N01P C01T 1.485(15) .
N01P C020 1.500(11) .
N01P H01X 0.9800 .
C01T H01R 0.9700 .
C01T H01S 0.9700 .
C01V C11 1.497(16) .
C01V H01T 0.9700 .
C01V H01U 0.9700 .
O2 C01Z 1.421(9) .
O2 H2C 0.8483 .
C01Z H01V 0.9800 .
C020 C3 1.524(14) .
C020 H02A 0.9700 .
C020 H02B 0.9700 .
C022 H02C 0.9800 .
C023 H02D 0.9700 .
C023 H02E 0.9700 .
C3 O1 1.436(9) .
C3 H3A 0.9800 .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
O1 H1C 0.8465 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C0AA H0AA 0.9700 .
C0AA H0AB 0.9700 .
