#------------------------------------------------------------------------------
#$Date: 2025-08-21 16:09:30 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301850 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/65/7046528.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_7046528
loop_
_publ_author_name
'Kaiser, Maximillian'
'Klett, Jan'
_publ_section_title
;
 The hetero-cubane structures of the heavy alkali metal tert-amyloxides
 [MOCMe₂Et]₄ (M = K, Rb, Cs).
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12582
_journal_page_last               12586
_journal_paper_doi               10.1039/c8dt01545g
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C5 H11 O Rb'
_chemical_formula_weight         172.61
_chemical_properties_physical    Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'I -2ya'
_space_group_name_H-M_alt        'I 1 a 1'
_symmetry_space_group_name_Hall  'I -2ya'
_symmetry_space_group_name_H-M   'I 1 a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-05-30 deposited with the CCDC.
2018-05-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.48(2)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   19.509(16)
_cell_length_b                   8.686(6)
_cell_length_c                   20.161(17)
_cell_measurement_reflns_used    1528
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      19.0342
_cell_measurement_theta_min      2.2571
_cell_volume                     3058(4)
_computing_cell_refinement       APEX2
_computing_data_collection       APEX2
_computing_data_reduction        APEX2
_computing_molecular_graphics    ShelXP
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    ShelXS
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker smart'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_av_unetI/netI     0.1368
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            12649
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.928
_diffrn_reflns_theta_min         2.257
_exptl_absorpt_coefficient_mu    6.381
_exptl_absorpt_correction_T_max  1.1588
_exptl_absorpt_correction_T_min  0.8336
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_description       needle
_exptl_crystal_F_000             1376
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: n-hexane'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.50(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.715
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         5571
_refine_ls_number_restraints     1123
_refine_ls_restrained_S_all      0.751
_refine_ls_R_factor_all          0.1737
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0423P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0818
_refine_ls_wR_factor_ref         0.1045
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                1683
_reflns_number_total             5571
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt01545g2.cif
_cod_data_source_block           JKM42
_cod_depositor_comments
'Adding full bibliography for 7046525--7046528.cif.'
_cod_database_code               7046528
_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.
;
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z'
'x+1/2, y+1/2, z+1/2'
'x+1, -y+1/2, z+1/2'
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
Rb1 Rb 0.17187(11) 0.8845(3) 0.05511(11) 0.1008(12) Uani 1 1 d D U . . .
Rb2 Rb 0.03602(14) 0.5605(3) 0.06831(13) 0.1101(12) Uani 1 1 d D U . . .
Rb3 Rb 0.11781(12) 0.8839(3) 0.22136(11) 0.1034(12) Uani 1 1 d D U . . .
Rb4 Rb 0.25311(13) 0.5582(3) 0.20701(13) 0.1074(12) Uani 1 1 d D U . . .
O1 O 0.1176(6) 0.5647(10) 0.2209(5) 0.103(4) Uani 1 1 d D U . . .
O2 O 0.2547(5) 0.8732(11) 0.2098(5) 0.093(4) Uani 1 1 d D U . . .
O3 O 0.1699(6) 0.5679(11) 0.0532(5) 0.107(5) Uani 1 1 d D U . . .
O4 O 0.0382(6) 0.8801(11) 0.0702(6) 0.113(5) Uani 1 1 d D U . . .
C10 C 0.1137(11) 0.471(2) 0.2759(10) 0.1075(8) Uani 0.51 1 d D U P A 1
C11 C 0.1923(10) 0.446(3) 0.3423(10) 0.102(7) Uani 0.51 1 d D U P A 1
H11A H 0.2270 0.4004 0.3255 0.152 Uiso 0.51 1 calc R U P A 1
H11B H 0.1869 0.3787 0.3780 0.152 Uiso 0.51 1 calc R U P A 1
H11C H 0.2126 0.5448 0.3655 0.152 Uiso 0.51 1 calc R U P A 1
C12 C 0.0760(16) 0.3127(18) 0.2400(14) 0.100(9) Uani 0.51 1 d D U P A 1
H12A H 0.0255 0.3310 0.1998 0.150 Uiso 0.51 1 calc R U P A 1
H12B H 0.0717 0.2481 0.2771 0.150 Uiso 0.51 1 calc R U P A 1
H12C H 0.1077 0.2617 0.2208 0.150 Uiso 0.51 1 calc R U P A 1
C13 C 0.0601(12) 0.547(3) 0.3053(12) 0.1075(8) Uani 0.51 1 d D U P A 1
H13A H 0.0538 0.4765 0.3401 0.129 Uiso 0.51 1 calc R U P A 1
H13B H 0.0847 0.6409 0.3326 0.129 Uiso 0.51 1 calc R U P A 1
C14 C -0.0137(14) 0.586(4) 0.248(2) 0.1075(8) Uani 0.51 1 d D U P A 1
H14A H -0.0438 0.6342 0.2698 0.161 Uiso 0.51 1 calc R U P A 1
H14B H -0.0393 0.4932 0.2220 0.161 Uiso 0.51 1 calc R U P A 1
H14C H -0.0081 0.6567 0.2136 0.161 Uiso 0.51 1 calc R U P A 1
C10A C 0.0865(11) 0.481(3) 0.2614(11) 0.1075(8) Uiso 0.49 1 d D U P A 3
C11A C -0.0009(10) 0.498(3) 0.2313(15) 0.1075(8) Uiso 0.49 1 d D U P A 3
H11D H -0.0141 0.6062 0.2291 0.161 Uiso 0.49 1 calc R U P A 3
H11E H -0.0175 0.4444 0.2638 0.161 Uiso 0.49 1 calc R U P A 3
H11F H -0.0261 0.4539 0.1820 0.161 Uiso 0.49 1 calc R U P A 3
C12A C 0.1043(19) 0.305(2) 0.2608(19) 0.136(19) Uiso 0.49 1 d D . P A 3
H12D H 0.1592 0.2902 0.2826 0.204 Uiso 0.49 1 calc R U P A 3
H12E H 0.0811 0.2682 0.2101 0.204 Uiso 0.49 1 calc R U P A 3
H12F H 0.0834 0.2493 0.2892 0.204 Uiso 0.49 1 calc R U P A 3
C13A C 0.1250(14) 0.534(4) 0.3448(9) 0.1075(8) Uiso 0.49 1 d D U P A 3
H13C H 0.1092 0.6392 0.3485 0.129 Uiso 0.49 1 calc R U P A 3
H13D H 0.1079 0.4665 0.3735 0.129 Uiso 0.49 1 calc R U P A 3
C14A C 0.2052(12) 0.527(3) 0.3743(13) 0.099(11) Uiso 0.49 1 d D . P A 3
H14D H 0.2280 0.5697 0.4240 0.149 Uiso 0.49 1 calc R U P A 3
H14E H 0.2217 0.5863 0.3432 0.149 Uiso 0.49 1 calc R U P A 3
H14F H 0.2212 0.4208 0.3760 0.149 Uiso 0.49 1 calc R U P A 3
C20A C 0.3241(13) 0.945(3) 0.2552(15) 0.2169(13) Uiso 0.38 1 d D U P A 1
C21A C 0.340(3) 1.090(4) 0.220(3) 0.26(4) Uiso 0.38 1 d D . P A 1
H21A H 0.3227 1.0719 0.1672 0.394 Uiso 0.38 1 calc R U P A 1
H21B H 0.3940 1.1122 0.2433 0.394 Uiso 0.38 1 calc R U P A 1
H21C H 0.3118 1.1765 0.2262 0.394 Uiso 0.38 1 calc R U P A 1
C22A C 0.3935(12) 0.834(5) 0.276(2) 0.18(2) Uiso 0.38 1 d D . P A 1
H22A H 0.3989 0.8076 0.2319 0.276 Uiso 0.38 1 calc R U P A 1
H22B H 0.3849 0.7408 0.2979 0.276 Uiso 0.38 1 calc R U P A 1
H22C H 0.4399 0.8838 0.3115 0.276 Uiso 0.38 1 calc R U P A 1
C23A C 0.322(2) 0.997(7) 0.3286(19) 0.2169(13) Uiso 0.38 1 d D U P A 1
H23A H 0.2977 1.0984 0.3213 0.260 Uiso 0.38 1 calc R U P A 1
H23B H 0.2905 0.9240 0.3405 0.260 Uiso 0.38 1 calc R U P A 1
C24A C 0.396(2) 1.004(7) 0.3882(18) 0.2170(13) Uiso 0.38 1 d D U P A 1
H24D H 0.3915 1.0127 0.4343 0.325 Uiso 0.38 1 calc R U P A 1
H24E H 0.4225 1.0923 0.3823 0.325 Uiso 0.38 1 calc R U P A 1
H24F H 0.4235 0.9106 0.3892 0.325 Uiso 0.38 1 calc R U P A 1
C20 C 0.3179(12) 0.973(2) 0.2433(11) 0.2169(13) Uiso 0.62 1 d D U P A 3
C21 C 0.2961(14) 1.1350(18) 0.2065(14) 0.108(11) Uiso 0.62 1 d D . P A 3
H21D H 0.2917 1.1302 0.1567 0.163 Uiso 0.62 1 calc R U P A 3
H21E H 0.3354 1.2087 0.2356 0.163 Uiso 0.62 1 calc R U P A 3
H21F H 0.2475 1.1669 0.2044 0.163 Uiso 0.62 1 calc R U P A 3
C22 C 0.3896(10) 0.914(3) 0.2370(14) 0.133(10) Uiso 0.62 1 d D . P A 3
H22D H 0.3792 0.9113 0.1853 0.199 Uiso 0.62 1 calc R U P A 3
H22E H 0.4020 0.8110 0.2576 0.199 Uiso 0.62 1 calc R U P A 3
H22F H 0.4324 0.9820 0.2641 0.199 Uiso 0.62 1 calc R U P A 3
C23 C 0.3382(17) 0.999(3) 0.3259(10) 0.2170(13) Uiso 0.62 1 d D U P A 3
H23C H 0.3840 1.0637 0.3479 0.260 Uiso 0.62 1 calc R U P A 3
H23D H 0.2962 1.0562 0.3286 0.260 Uiso 0.62 1 calc R U P A 3
C24 C 0.351(3) 0.868(4) 0.3680(17) 0.2170(13) Uiso 0.62 1 d D U P A 3
H24A H 0.3401 0.8877 0.4095 0.325 Uiso 0.62 1 calc R U P A 3
H24B H 0.4045 0.8374 0.3864 0.325 Uiso 0.62 1 calc R U P A 3
H24C H 0.3185 0.7856 0.3379 0.325 Uiso 0.62 1 calc R U P A 3
C30 C 0.1819(9) 0.4730(15) 0.0028(8) 0.125(5) Uani 1 1 d D U . . .
C31 C 0.1488(12) 0.546(2) -0.0756(7) 0.195(8) Uani 1 1 d D U . . .
H31A H 0.0941 0.5610 -0.0942 0.293 Uiso 1 1 calc R U . . .
H31B H 0.1585 0.4784 -0.1088 0.293 Uiso 1 1 calc R U . . .
H31C H 0.1732 0.6448 -0.0729 0.293 Uiso 1 1 calc R U . . .
C32 C 0.1463(11) 0.3136(13) 0.0003(10) 0.154(7) Uani 1 1 d D U . . .
H32A H 0.0937 0.3259 -0.0081 0.231 Uiso 1 1 calc R U . . .
H32B H 0.1752 0.2610 0.0470 0.231 Uiso 1 1 calc R U . . .
H32C H 0.1477 0.2535 -0.0397 0.231 Uiso 1 1 calc R U . . .
C33 C 0.2686(9) 0.4450(19) 0.0275(12) 0.192(8) Uani 1 1 d D U . . .
H33A H 0.2878 0.3746 0.0699 0.230 Uiso 1 1 calc R U . . .
H33B H 0.2742 0.3931 -0.0130 0.230 Uiso 1 1 calc R U . . .
C34 C 0.3158(12) 0.578(3) 0.0476(16) 0.200(11) Uani 1 1 d D U . . .
H34A H 0.3645 0.5533 0.0480 0.301 Uiso 1 1 calc R U . . .
H34B H 0.3243 0.6117 0.0965 0.301 Uiso 1 1 calc R U . . .
H34C H 0.2908 0.6590 0.0119 0.301 Uiso 1 1 calc R U . . .
C40 C -0.0287(10) 0.976(2) 0.0379(10) 0.126(6) Uani 0.62 1 d D U P A 1
C41 C -0.0046(12) 1.1399(16) 0.0252(14) 0.115(8) Uani 0.62 1 d D U P A 1
H41A H 0.0207 1.1332 -0.0065 0.172 Uiso 0.62 1 calc R U P A 1
H41B H 0.0301 1.1844 0.0725 0.172 Uiso 0.62 1 calc R U P A 1
H41C H -0.0498 1.2043 0.0018 0.172 Uiso 0.62 1 calc R U P A 1
C42 C -0.0722(13) 0.984(3) 0.0856(13) 0.187(10) Uani 0.62 1 d D U P A 1
H42A H -0.0891 0.8816 0.0908 0.280 Uiso 0.62 1 calc R U P A 1
H42B H -0.1163 1.0509 0.0618 0.280 Uiso 0.62 1 calc R U P A 1
H42C H -0.0386 1.0246 0.1342 0.280 Uiso 0.62 1 calc R U P A 1
C43 C -0.0841(11) 0.910(3) -0.0393(10) 0.1760(15) Uani 0.62 1 d D U P A 1
H43A H -0.1022 0.8076 -0.0337 0.211 Uiso 0.62 1 calc R U P A 1
H43B H -0.1286 0.9775 -0.0635 0.211 Uiso 0.62 1 calc R U P A 1
C44 C -0.044(2) 0.899(4) -0.0835(15) 0.1760(15) Uani 0.62 1 d D U P A 1
H44A H -0.0775 0.8592 -0.1321 0.264 Uiso 0.62 1 calc R U P A 1
H44B H 0.0000 0.8310 -0.0596 0.264 Uiso 0.62 1 calc R U P A 1
H44C H -0.0258 1.0008 -0.0887 0.264 Uiso 0.62 1 calc R U P A 1
C40A C -0.0237(10) 0.963(2) 0.0210(10) 0.023(6) Uiso 0.38 1 d D . P A 3
C41A C -0.024(2) 1.131(2) 0.048(2) 0.11(2) Uiso 0.38 1 d D . P A 3
H41D H -0.0249 1.1289 0.0961 0.159 Uiso 0.38 1 calc R U P A 3
H41E H -0.0687 1.1852 0.0128 0.159 Uiso 0.38 1 calc R U P A 3
H41F H 0.0220 1.1843 0.0534 0.159 Uiso 0.38 1 calc R U P A 3
C42A C -0.0199(19) 0.978(4) -0.0544(11) 0.105(13) Uiso 0.38 1 d D . P A 3
H42D H 0.0275 1.0279 -0.0466 0.158 Uiso 0.38 1 calc R U P A 3
H42E H -0.0630 1.0382 -0.0885 0.158 Uiso 0.38 1 calc R U P A 3
H42F H -0.0219 0.8759 -0.0751 0.158 Uiso 0.38 1 calc R U P A 3
C43A C -0.0993(10) 0.884(4) 0.009(2) 0.1760(15) Uiso 0.38 1 d D U P A 3
H43C H -0.1111 0.8031 -0.0281 0.211 Uiso 0.38 1 calc R U P A 3
H43D H -0.0911 0.8335 0.0558 0.211 Uiso 0.38 1 calc R U P A 3
C44A C -0.1625(14) 0.978(5) -0.012(3) 0.1760(15) Uiso 0.38 1 d D U P A 3
H44D H -0.2057 0.9190 -0.0149 0.264 Uiso 0.38 1 calc R U P A 3
H44E H -0.1748 1.0214 -0.0608 0.264 Uiso 0.38 1 calc R U P A 3
H44F H -0.1514 1.0611 0.0233 0.264 Uiso 0.38 1 calc R U P A 3
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'
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'
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
O3 Rb1 O4 88.9(3) . .
O3 Rb1 O2 88.7(3) . .
O4 Rb1 O2 88.9(3) . .
O3 Rb1 C40A 100.3(4) . .
O4 Rb1 C40A 19.4(4) . .
O2 Rb1 C40A 104.7(4) . .
O3 Rb1 C21 127.4(4) . .
O4 Rb1 C21 102.9(5) . .
O2 Rb1 C21 41.6(3) . .
C40A Rb1 C21 107.2(5) . .
O3 Rb1 C20 103.0(4) . .
O4 Rb1 C20 103.0(4) . .
O2 Rb1 C20 20.0(3) . .
C40A Rb1 C20 115.0(5) . .
C21 Rb1 C20 24.5(3) . .
O3 Rb1 Rb3 90.2(2) . .
O4 Rb1 Rb3 44.0(2) . .
O2 Rb1 Rb3 45.0(2) . .
C40A Rb1 Rb3 60.2(3) . .
C21 Rb1 Rb3 67.6(4) . .
C20 Rb1 Rb3 59.9(3) . .
O3 Rb1 Rb4 44.9(2) . .
O4 Rb1 Rb4 88.7(2) . .
O2 Rb1 Rb4 43.9(2) . .
C40A Rb1 Rb4 107.8(3) . .
C21 Rb1 Rb4 83.8(3) . .
C20 Rb1 Rb4 59.4(3) . .
Rb3 Rb1 Rb4 60.40(8) . .
O3 Rb1 Rb2 44.3(2) . .
O4 Rb1 Rb2 44.6(2) . .
O2 Rb1 Rb2 88.4(2) . .
C40A Rb1 Rb2 57.7(3) . .
C21 Rb1 Rb2 125.6(4) . .
C20 Rb1 Rb2 108.3(3) . .
Rb3 Rb1 Rb2 59.99(8) . .
Rb4 Rb1 Rb2 59.10(7) . .
O3 Rb2 O1 91.1(3) . .
O3 Rb2 O4 88.2(3) . .
O1 Rb2 O4 88.5(3) . .
O3 Rb2 C24A 103.4(9) . 3_444
O1 Rb2 C24A 163.8(10) . 3_444
O4 Rb2 C24A 99.0(10) . 3_444
O3 Rb2 C10A 107.8(4) . .
O1 Rb2 C10A 20.3(3) . .
O4 Rb2 C10A 100.3(4) . .
O3 Rb2 C43A 121.7(5) . .
O1 Rb2 C43A 108.9(7) . .
O4 Rb2 C43A 40.9(4) . .
C10A Rb2 C43A 107.7(8) . .
O3 Rb2 C40A 98.9(3) . .
O1 Rb2 C40A 103.6(4) . .
O4 Rb2 C40A 18.8(3) . .
C10A Rb2 C40A 111.2(5) . .
C43A Rb2 C40A 24.3(3) . .
O3 Rb2 C32 40.5(3) . .
O1 Rb2 C32 106.2(4) . .
O4 Rb2 C32 125.2(3) . .
C24A Rb2 C32 81.3(9) 3_444 .
C10A Rb2 C32 111.3(4) . .
C43A Rb2 C32 140.8(8) . .
C40A Rb2 C32 128.6(4) . .
O3 Rb2 C30 18.7(2) . .
O1 Rb2 C30 104.3(3) . .
O4 Rb2 C30 101.6(3) . .
C24A Rb2 C30 88.4(9) 3_444 .
C10A Rb2 C30 117.3(4) . .
C43A Rb2 C30 126.6(6) . .
C40A Rb2 C30 107.9(4) . .
C32 Rb2 C30 24.0(2) . .
O3 Rb2 Rb4 45.6(2) . .
O1 Rb2 Rb4 45.5(2) . .
O4 Rb2 Rb4 89.5(2) . .
C24A Rb2 Rb4 147.9(9) 3_444 .
C10A Rb2 Rb4 62.7(3) . .
C43A Rb2 Rb4 129.1(5) . .
C40A Rb2 Rb4 108.0(3) . .
C32 Rb2 Rb4 68.8(3) . .
C30 Rb2 Rb4 59.6(2) . .
O3 Rb2 Rb3 89.8(2) . .
O1 Rb2 Rb3 44.6(2) . .
O4 Rb2 Rb3 43.9(2) . .
C24A Rb2 Rb3 140.7(9) 3_444 .
C10A Rb2 Rb3 58.3(4) . .
C43A Rb2 Rb3 72.0(6) . .
C40A Rb2 Rb3 59.8(3) . .
C32 Rb2 Rb3 127.0(3) . .
C30 Rb2 Rb3 108.5(2) . .
Rb4 Rb2 Rb3 60.76(8) . .
O3 Rb2 Rb1 44.04(19) . .
O1 Rb2 Rb1 89.7(2) . .
O4 Rb2 Rb1 44.2(2) . .
C24A Rb2 Rb1 105.7(10) 3_444 .
C10A Rb2 Rb1 109.7(3) . .
C43A Rb2 Rb1 80.8(3) . .
C40A Rb2 Rb1 56.6(3) . .
C32 Rb2 Rb1 82.5(2) . .
C30 Rb2 Rb1 58.6(2) . .
Rb4 Rb2 Rb1 60.38(8) . .
Rb3 Rb2 Rb1 59.78(6) . .
O4 Rb3 O1 89.1(3) . .
O4 Rb3 O2 89.8(3) . .
O1 Rb3 O2 88.1(3) . .
O4 Rb3 C40 20.8(3) . .
O1 Rb3 C40 102.6(4) . .
O2 Rb3 C40 105.8(4) . .
O4 Rb3 C10A 99.5(4) . .
O1 Rb3 C10A 19.2(3) . .
O2 Rb3 C10A 104.2(4) . .
O4 Rb3 C23A 125.5(7) . .
O1 Rb3 C23A 105.4(10) . .
O2 Rb3 C23A 40.5(5) . .
C40 Rb3 C23A 133.7(10) . .
O4 Rb3 Rb1 44.5(2) . .
O1 Rb3 Rb1 89.9(2) . .
O2 Rb3 Rb1 45.4(2) . .
C40 Rb3 Rb1 61.2(3) . .
C10A Rb3 Rb1 108.7(3) . .
C23A Rb3 Rb1 82.6(6) . .
O4 Rb3 Rb2 44.7(2) . .
O1 Rb3 Rb2 44.4(2) . .
O2 Rb3 Rb2 88.8(2) . .
C40 Rb3 Rb2 59.8(3) . .
C10A Rb3 Rb2 56.6(3) . .
C23A Rb3 Rb2 126.7(6) . .
Rb1 Rb3 Rb2 60.23(8) . .
O4 Rb3 Rb4 88.6(2) . .
O1 Rb3 Rb4 44.5(2) . .
O2 Rb3 Rb4 43.6(2) . .
C40 Rb3 Rb4 109.3(3) . .
C10A Rb3 Rb4 61.4(3) . .
C23A Rb3 Rb4 69.9(7) . .
Rb1 Rb3 Rb4 59.96(8) . .
Rb2 Rb3 Rb4 59.03(6) . .
O2 Rb4 O1 88.9(3) . .
O2 Rb4 O3 89.3(3) . .
O1 Rb4 O3 90.2(3) . .
O2 Rb4 C22A 45.1(5) . .
O1 Rb4 C22A 124.6(7) . .
O3 Rb4 C22A 113.2(9) . .
O2 Rb4 C20A 20.2(4) . .
O1 Rb4 C20A 102.9(5) . .
O3 Rb4 C20A 103.6(5) . .
C22A Rb4 C20A 25.5(3) . .
O2 Rb4 C10 101.8(4) . .
O1 Rb4 C10 20.1(3) . .
O3 Rb4 C10 105.5(4) . .
C22A Rb4 C10 126.0(8) . .
C20A Rb4 C10 110.8(6) . .
O2 Rb4 Rb2 90.5(2) . .
O1 Rb4 Rb2 45.1(2) . .
O3 Rb4 Rb2 45.1(2) . .
C22A Rb4 Rb2 134.7(6) . .
C20A Rb4 Rb2 110.7(4) . .
C10 Rb4 Rb2 61.2(3) . .
O2 Rb4 Rb1 45.2(2) . .
O1 Rb4 Rb1 89.6(2) . .
O3 Rb4 Rb1 44.1(2) . .
C22A Rb4 Rb1 77.6(7) . .
C20A Rb4 Rb1 60.8(5) . .
C10 Rb4 Rb1 109.6(3) . .
Rb2 Rb4 Rb1 60.53(8) . .
O2 Rb4 Rb3 44.6(2) . .
O1 Rb4 Rb3 44.33(19) . .
O3 Rb4 Rb3 89.0(2) . .
C22A Rb4 Rb3 84.8(5) . .
C20A Rb4 Rb3 60.2(4) . .
C10 Rb4 Rb3 59.1(3) . .
Rb2 Rb4 Rb3 60.21(8) . .
Rb1 Rb4 Rb3 59.64(6) . .
C10 O1 Rb2 131.6(9) . .
C10A O1 Rb2 117.0(9) . .
C10 O1 Rb3 125.3(9) . .
C10A O1 Rb3 120.6(10) . .
Rb2 O1 Rb3 90.9(3) . .
C10 O1 Rb4 117.2(9) . .
C10A O1 Rb4 136.0(10) . .
Rb2 O1 Rb4 89.4(3) . .
Rb3 O1 Rb4 91.2(3) . .
C20A O2 Rb4 117.3(13) . .
C20 O2 Rb4 128.8(10) . .
C20A O2 Rb3 127.9(13) . .
C20 O2 Rb3 127.2(10) . .
Rb4 O2 Rb3 91.9(3) . .
C20A O2 Rb1 128.5(14) . .
C20 O2 Rb1 117.3(10) . .
Rb4 O2 Rb1 91.0(3) . .
Rb3 O2 Rb1 89.6(3) . .
C30 O3 Rb1 126.2(7) . .
C30 O3 Rb2 122.4(8) . .
Rb1 O3 Rb2 91.7(3) . .
C30 O3 Rb4 125.7(8) . .
Rb1 O3 Rb4 91.0(3) . .
Rb2 O3 Rb4 89.2(3) . .
C40A O4 Rb3 132.7(10) . .
C40 O4 Rb3 116.6(9) . .
C40A O4 Rb1 118.9(9) . .
C40 O4 Rb1 131.0(9) . .
Rb3 O4 Rb1 91.6(3) . .
C40A O4 Rb2 120.7(9) . .
C40 O4 Rb2 124.6(9) . .
Rb3 O4 Rb2 91.4(3) . .
Rb1 O4 Rb2 91.2(3) . .
O1 C10 C11 112.5(13) . .
O1 C10 C13 109.5(13) . .
C11 C10 C13 107.8(13) . .
O1 C10 C12 108.7(13) . .
C11 C10 C12 111.1(13) . .
C13 C10 C12 107.0(12) . .
O1 C10 Rb4 42.7(7) . .
C11 C10 Rb4 74.7(10) . .
C13 C10 Rb4 142.8(12) . .
C12 C10 Rb4 106.3(11) . .
C14 C13 C10 113.5(17) . .
O1 C10A C11A 114.1(14) . .
O1 C10A C12A 109.9(14) . .
C11A C10A C12A 107.3(13) . .
O1 C10A C13A 110.3(13) . .
C11A C10A C13A 108.2(13) . .
C12A C10A C13A 106.8(13) . .
O1 C10A Rb2 42.7(7) . .
C11A C10A Rb2 80.6(10) . .
C12A C10A Rb2 97.5(12) . .
C13A C10A Rb2 149.8(13) . .
O1 C10A Rb3 40.2(8) . .
C11A C10A Rb3 95.0(11) . .
C12A C10A Rb3 149.4(13) . .
C13A C10A Rb3 85.1(12) . .
Rb2 C10A Rb3 65.1(3) . .
C14A C13A C10A 110.6(15) . .
O2 C20A C21A 113.2(15) . .
O2 C20A C22A 111.7(15) . .
C21A C20A C22A 107.7(14) . .
O2 C20A C23A 108.6(15) . .
C21A C20A C23A 107.4(14) . .
C22A C20A C23A 108.0(14) . .
O2 C20A Rb4 42.5(10) . .
C21A C20A Rb4 140.1(19) . .
C22A C20A Rb4 71.2(13) . .
C23A C20A Rb4 110.6(18) . .
C20A C22A Rb4 83.3(12) . .
C24A C23A C20A 111.7(19) . .
C24A C23A Rb3 159(4) . .
C20A C23A Rb3 81.3(11) . .
O2 C20 C23 110.8(14) . .
O2 C20 C22 112.5(14) . .
C23 C20 C22 109.3(14) . .
O2 C20 C21 109.5(13) . .
C23 C20 C21 105.5(13) . .
C22 C20 C21 109.1(13) . .
O2 C20 Rb1 42.7(7) . .
C23 C20 Rb1 148.4(13) . .
C22 C20 Rb1 99.1(11) . .
C21 C20 Rb1 77.1(9) . .
C20 C21 Rb1 78.4(9) . .
C24 C23 C20 115.7(18) . .
O3 C30 C32 109.5(9) . .
O3 C30 C31 111.6(11) . .
C32 C30 C31 111.0(11) . .
O3 C30 C33 111.6(10) . .
C32 C30 C33 106.2(11) . .
C31 C30 C33 106.8(10) . .
O3 C30 Rb2 38.9(6) . .
C32 C30 Rb2 77.9(7) . .
C31 C30 Rb2 104.0(9) . .
C33 C30 Rb2 144.6(9) . .
C30 C32 Rb2 78.1(7) . .
C34 C33 C30 116.1(14) . .
O4 C40 C42 112.7(13) . .
O4 C40 C43 109.0(12) . .
C42 C40 C43 108.2(13) . .
O4 C40 C41 109.0(12) . .
C42 C40 C41 110.5(13) . .
C43 C40 C41 107.3(12) . .
O4 C40 Rb3 42.6(7) . .
C42 C40 Rb3 77.1(10) . .
C43 C40 Rb3 145.4(12) . .
C41 C40 Rb3 102.2(10) . .
C44 C43 C40 108.4(15) . .
O4 C40A C43A 110.5(13) . .
O4 C40A C42A 109.8(13) . .
C43A C40A C42A 110.1(14) . .
O4 C40A C41A 111.9(14) . .
C43A C40A C41A 108.4(13) . .
C42A C40A C41A 106.0(13) . .
O4 C40A Rb1 41.8(7) . .
C43A C40A Rb1 142.9(12) . .
C42A C40A Rb1 72.4(12) . .
C41A C40A Rb1 106.0(15) . .
O4 C40A Rb2 40.6(7) . .
C43A C40A Rb2 77.8(11) . .
C42A C40A Rb2 100.6(13) . .
C41A C40A Rb2 148.1(14) . .
Rb1 C40A Rb2 65.6(3) . .
C44A C43A C40A 116(2) . .
C44A C43A Rb2 165.9(18) . .
C40A C43A Rb2 77.9(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rb1 O3 2.751(9) .
Rb1 O4 2.758(11) .
Rb1 O2 2.802(10) .
Rb1 C40A 3.626(18) .
Rb1 C21 3.65(2) .
Rb1 C20 3.67(2) .
Rb1 Rb3 3.937(3) .
Rb1 Rb4 3.949(4) .
Rb1 Rb2 3.955(4) .
Rb2 O3 2.762(11) .
Rb2 O1 2.763(10) .
Rb2 O4 2.776(10) .
Rb2 C24A 3.47(3) 3_444
Rb2 C10A 3.631(19) .
Rb2 C43A 3.67(3) .
Rb2 C40A 3.67(2) .
Rb2 C32 3.707(16) .
Rb2 C30 3.711(15) .
Rb2 Rb4 3.898(3) .
Rb2 Rb3 3.945(4) .
Rb3 O4 2.735(11) .
Rb3 O1 2.772(9) .
Rb3 O2 2.785(10) .
Rb3 C40 3.613(18) .
Rb3 C10A 3.70(2) .
Rb3 C23A 3.71(3) .
Rb3 Rb4 3.967(4) .
Rb4 O2 2.737(10) .
Rb4 O1 2.780(10) .
Rb4 O3 2.788(10) .
Rb4 C22A 3.43(4) .
Rb4 C20A 3.60(3) .
Rb4 C10 3.644(18) .
O1 C10 1.406(16) .
O1 C10A 1.415(16) .
O2 C20A 1.399(18) .
O2 C20 1.410(17) .
O3 C30 1.406(11) .
O4 C40A 1.37(2) .
O4 C40 1.434(16) .
C10 C11 1.536(15) .
C10 C13 1.560(15) .
C10 C12 1.574(16) .
C13 C14 1.427(19) .
C10A C11A 1.540(15) .
C10A C12A 1.569(16) .
C10A C13A 1.571(15) .
C13A C14A 1.405(19) .
C20A C21A 1.542(17) .
C20A C22A 1.561(17) .
C20A C23A 1.567(17) .
C23A C24A 1.41(2) .
C20 C23 1.546(15) .
C20 C22 1.549(16) .
C20 C21 1.556(16) .
C23 C24 1.38(2) .
C30 C32 1.539(12) .
C30 C31 1.553(14) .
C30 C33 1.556(14) .
C33 C34 1.416(16) .
C40 C42 1.542(15) .
C40 C43 1.556(15) .
C40 C41 1.558(15) .
C43 C44 1.43(2) .
C40A C43A 1.548(16) .
C40A C42A 1.561(16) .
C40A C41A 1.565(16) .
C43A C44A 1.38(2) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139172842
