#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/84/1518449.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_1518449
loop_
_publ_author_name
'Filatov, Alexander S.'
'Spisak, Sarah N.'
'Zabula, Alexander V.'
'McNeely, James'
'Rogachev, Andrey Yu.'
'Petrukhina, Marina A.'
_publ_section_title
;
 Self-assembly of tetrareduced corannulene with mixed Li--Rb clusters:
 dynamic transformations, unique structures and record7Li NMR shifts
;
_journal_issue                   3
_journal_name_full               'Chem. Sci.'
_journal_page_first              1959
_journal_paper_doi               10.1039/C4SC03485F
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C64 H76 Li3 O12 Rb5, 0.5 (C4 H8 O)'
_chemical_formula_sum            'C66 H80 Li3 O12.5 Rb5'
_chemical_formula_weight         1521.47
_chemical_name_systematic
; 
  bis(m6-h5:h6:h6:h6:h6:h6-Corannulene)-
-bis(diglyme)-bis(diglyme)-
-tetra-lithium-tetra-rubidium- tetrahydrofuran solvate

 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-10-31 deposited with the CCDC.
2014-12-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.416(3)
_cell_angle_beta                 93.102(3)
_cell_angle_gamma                94.532(4)
_cell_formula_units_Z            2
_cell_length_a                   10.064(3)
_cell_length_b                   15.270(4)
_cell_length_c                   22.129(6)
_cell_measurement_reflns_used    2009
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.95
_cell_measurement_theta_min      2.19
_cell_volume                     3384.9(16)
_computing_cell_refinement       'SAINT Ver. 6.22  (Bruker-AXS, 2003)'
_computing_data_collection       'SMART Ver. 5.622 (Bruker-AXS, 2003)'
_computing_data_reduction        'SAINT Ver. 6.22'
_computing_molecular_graphics    'SHELXTL Ver. 6.14'
_computing_publication_material  'SHELXTL Ver. 6.14'
_computing_structure_refinement  'SHELXTL Ver. 6.14'
_computing_structure_solution    'SHELXTL Ver. 6.14 (Bruker-AXS, 2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '0.30° ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0815
_diffrn_reflns_av_sigmaI/netI    0.1528
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24628
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    3.647
_exptl_absorpt_correction_T_max  0.8679
_exptl_absorpt_correction_T_min  0.5147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS  (Bruker-AXS, 2003)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1540
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.165
_refine_diff_density_min         -0.917
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     809
_refine_ls_number_reflns         12230
_refine_ls_number_restraints     100
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.1703
_refine_ls_R_factor_gt           0.0977
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0102P)²+78.5731P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2150
_refine_ls_wR_factor_ref         0.2399
_reflns_number_gt                6761
_reflns_number_total             12230
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c4sc03485f2.cif
_cod_data_source_block           Li3Rb3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 1518448--1518449.cif.
;
_cod_original_cell_volume        3385.1(15)
_cod_original_sg_symbol_Hall     '-P 1        '
_cod_original_sg_symbol_H-M      'P -1        '
_cod_original_formula_sum        'C66 H80 Li3 O12.50 Rb5'
_cod_database_code               1518449
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Rb1 Rb 0.30075(14) 0.96442(9) 0.17357(6) 0.0329(4) Uani 1 1 d .
Rb2 Rb 0.25621(14) 0.55424(9) 0.33267(6) 0.0328(3) Uani 1 1 d .
Rb3 Rb 0.57554(14) 0.78935(10) 0.24286(6) 0.0355(4) Uani 1 1 d .
Rb4 Rb 0.14621(14) 0.88488(9) 0.45189(6) 0.0338(4) Uani 1 1 d .
Rb5 Rb 0.16121(14) 0.61355(10) 0.05391(6) 0.0383(4) Uani 1 1 d .
Li1 Li 0.177(2) 0.7663(15) 0.2522(10) 0.036(6) Uani 1 1 d U
Li2 Li -0.055(2) 0.8698(16) 0.2101(9) 0.031(5) Uani 1 1 d .
Li3 Li -0.078(2) 0.6696(16) 0.2878(10) 0.031(5) Uani 1 1 d .
C1 C 0.1781(15) 0.8552(9) 0.0677(6) 0.037(4) Uani 1 1 d .
H1 H 0.1639 0.8971 0.0370 0.045 Uiso 1 1 calc R
C2 C 0.3037(15) 0.8205(9) 0.0733(6) 0.036(4) Uani 1 1 d .
H2 H 0.3676 0.8400 0.0452 0.043 Uiso 1 1 calc R
C3 C 0.3429(13) 0.7588(9) 0.1172(6) 0.030(3) Uani 1 1 d .
C4 C 0.4386(13) 0.6949(10) 0.1186(6) 0.032(3) Uani 1 1 d .
H4 H 0.5168 0.7070 0.0970 0.038 Uiso 1 1 calc R
C5 C 0.4253(13) 0.6141(10) 0.1502(6) 0.034(4) Uani 1 1 d .
H5 H 0.4968 0.5771 0.1502 0.041 Uiso 1 1 calc R
C6 C 0.3087(13) 0.5854(10) 0.1822(5) 0.031(3) Uani 1 1 d .
C7 C 0.2496(14) 0.5036(10) 0.1978(6) 0.036(4) Uani 1 1 d .
H7 H 0.3025 0.4548 0.1973 0.044 Uiso 1 1 calc R
C8 C 0.1124(14) 0.4881(9) 0.2149(6) 0.033(3) Uani 1 1 d .
H8 H 0.0803 0.4303 0.2253 0.040 Uiso 1 1 calc R
C9 C 0.0229(13) 0.5575(9) 0.2168(5) 0.027(3) Uani 1 1 d .
C10 C -0.1186(14) 0.5606(9) 0.2188(5) 0.032(3) Uani 1 1 d .
H10 H -0.1687 0.5109 0.2338 0.039 Uiso 1 1 calc R
C11 C -0.1896(13) 0.6348(8) 0.1992(5) 0.026(3) Uani 1 1 d .
H11 H -0.2832 0.6330 0.2035 0.031 Uiso 1 1 calc R
C12 C -0.1237(13) 0.7107(9) 0.1738(5) 0.028(3) Uani 1 1 d .
C13 C -0.1630(14) 0.7832(9) 0.1376(5) 0.030(3) Uani 1 1 d .
H13 H -0.2547 0.7944 0.1345 0.036 Uiso 1 1 calc R
C14 C -0.0686(14) 0.8400(9) 0.1057(5) 0.032(3) Uani 1 1 d .
H14 H -0.1026 0.8868 0.0832 0.038 Uiso 1 1 calc R
C15 C 0.0709(14) 0.8309(9) 0.1054(6) 0.031(3) Uani 1 1 d .
C16 C 0.1104(12) 0.7694(8) 0.1517(5) 0.022(3) Uani 1 1 d .
C17 C 0.2349(12) 0.7365(9) 0.1575(5) 0.025(3) Uani 1 1 d .
C18 C 0.2216(12) 0.6562(9) 0.1876(5) 0.023(3) Uani 1 1 d .
C19 C 0.0871(12) 0.6394(8) 0.2017(5) 0.020(3) Uani 1 1 d U
C20 C 0.0171(12) 0.7117(8) 0.1796(5) 0.018(3) Uani 1 1 d U
C21 C 0.2091(14) 1.0414(10) 0.2894(6) 0.034(3) Uani 1 1 d .
H21 H 0.1955 1.1000 0.2780 0.040 Uiso 1 1 calc R
C22 C 0.3428(15) 1.0216(10) 0.3091(6) 0.037(4) Uani 1 1 d .
H22 H 0.4117 1.0679 0.3110 0.045 Uiso 1 1 calc R
C23 C 0.3753(13) 0.9353(9) 0.3259(6) 0.032(3) Uani 1 1 d .
C24 C 0.4869(13) 0.9028(10) 0.3612(6) 0.030(3) Uani 1 1 d .
H24 H 0.5692 0.9380 0.3649 0.037 Uiso 1 1 calc R
C25 C 0.4768(14) 0.8203(10) 0.3904(6) 0.035(4) Uani 1 1 d .
H25 H 0.5547 0.8023 0.4114 0.042 Uiso 1 1 calc R
C26 C 0.3573(13) 0.7618(9) 0.3904(5) 0.028(3) Uani 1 1 d .
C27 C 0.3048(13) 0.6996(9) 0.4311(6) 0.031(3) Uani 1 1 d .
H27 H 0.3659 0.6765 0.4598 0.037 Uiso 1 1 calc R
C28 C 0.1683(14) 0.6684(8) 0.4329(5) 0.029(3) Uani 1 1 d .
H28 H 0.1437 0.6259 0.4623 0.035 Uiso 1 1 calc R
C29 C 0.0628(14) 0.6995(9) 0.3910(5) 0.028(3) Uani 1 1 d .
C30 C -0.0790(14) 0.6966(9) 0.3903(5) 0.034(4) Uani 1 1 d .
H30 H -0.1254 0.6522 0.4127 0.041 Uiso 1 1 calc R
C31 C -0.1566(13) 0.7593(9) 0.3566(6) 0.027(3) Uani 1 1 d .
H31 H -0.2510 0.7538 0.3579 0.032 Uiso 1 1 calc R
C32 C -0.0969(13) 0.8273(9) 0.3222(5) 0.028(3) Uani 1 1 d .
C33 C -0.1354(13) 0.9106(9) 0.2995(5) 0.029(3) Uani 1 1 d U
H33 H -0.2278 0.9197 0.2972 0.035 Uiso 1 1 calc R
C34 C -0.0433(14) 0.9816(9) 0.2798(5) 0.033(3) Uani 1 1 d .
H34 H -0.0789 1.0318 0.2621 0.039 Uiso 1 1 calc R
C35 C 0.0982(14) 0.9793(9) 0.2860(5) 0.028(3) Uani 1 1 d .
C36 C 0.1337(12) 0.8912(8) 0.3006(5) 0.022(3) Uani 1 1 d U
C37 C 0.2664(12) 0.8708(9) 0.3191(5) 0.023(3) Uani 1 1 d .
C38 C 0.2542(13) 0.7885(9) 0.3484(5) 0.026(3) Uani 1 1 d .
C39 C 0.1179(12) 0.7587(8) 0.3484(5) 0.021(3) Uani 1 1 d .
C40 C 0.0455(13) 0.8235(9) 0.3181(5) 0.025(3) Uani 1 1 d .
C41 C 0.0563(18) 1.0851(11) 0.0974(9) 0.066(5) Uani 1 1 d .
H41A H 0.0133 1.1253 0.0696 0.099 Uiso 1 1 calc R
H41B H 0.0203 1.0898 0.1375 0.099 Uiso 1 1 calc R
H41C H 0.0387 1.0247 0.0821 0.099 Uiso 1 1 calc R
C42 C 0.251(2) 1.1133(11) 0.0450(7) 0.058(5) Uani 1 1 d .
H42A H 0.2150 1.1620 0.0218 0.070 Uiso 1 1 calc R
H42B H 0.2283 1.0581 0.0218 0.070 Uiso 1 1 calc R
C43 C 0.3991(16) 1.1291(10) 0.0531(7) 0.044(4) Uani 1 1 d .
H43A H 0.4378 1.1391 0.0133 0.053 Uiso 1 1 calc R
H43B H 0.4228 1.1820 0.0788 0.053 Uiso 1 1 calc R
C44 C 0.5930(15) 1.0581(12) 0.0856(7) 0.053(5) Uani 1 1 d .
H44A H 0.6289 1.1125 0.1073 0.064 Uiso 1 1 calc R
H44B H 0.6279 1.0590 0.0446 0.064 Uiso 1 1 calc R
C45 C 0.6365(16) 0.9797(11) 0.1191(7) 0.047(4) Uani 1 1 d .
H45A H 0.6067 0.9262 0.0949 0.056 Uiso 1 1 calc R
H45B H 0.7353 0.9837 0.1229 0.056 Uiso 1 1 calc R
C46 C 0.6322(16) 1.0430(12) 0.2163(8) 0.059(5) Uani 1 1 d .
H46A H 0.7288 1.0546 0.2136 0.089 Uiso 1 1 calc R
H46B H 0.6124 1.0294 0.2583 0.089 Uiso 1 1 calc R
H46C H 0.5874 1.0949 0.2034 0.089 Uiso 1 1 calc R
C47 C 0.589(2) 0.5740(11) 0.3186(7) 0.065(5) Uani 1 1 d .
H47A H 0.5664 0.6288 0.3374 0.098 Uiso 1 1 calc R
H47B H 0.5627 0.5740 0.2753 0.098 Uiso 1 1 calc R
H47C H 0.6855 0.5692 0.3239 0.098 Uiso 1 1 calc R
C48 C 0.5683(14) 0.4975(11) 0.4067(7) 0.046(4) Uani 1 1 d .
H48A H 0.5561 0.5524 0.4291 0.055 Uiso 1 1 calc R
H48B H 0.6644 0.4875 0.4096 0.055 Uiso 1 1 calc R
C49 C 0.4903(15) 0.4227(11) 0.4340(6) 0.046(4) Uani 1 1 d .
H49A H 0.4953 0.3686 0.4096 0.055 Uiso 1 1 calc R
H49B H 0.5268 0.4123 0.4755 0.055 Uiso 1 1 calc R
C50 C 0.2680(15) 0.3716(10) 0.4514(7) 0.042(4) Uani 1 1 d .
H50A H 0.2931 0.3522 0.4928 0.051 Uiso 1 1 calc R
H50B H 0.2747 0.3219 0.4231 0.051 Uiso 1 1 calc R
C51 C 0.1282(15) 0.3982(10) 0.4489(6) 0.040(4) Uani 1 1 d .
H51A H 0.0680 0.3514 0.4658 0.048 Uiso 1 1 calc R
H51B H 0.1236 0.4526 0.4730 0.048 Uiso 1 1 calc R
C52 C -0.0428(17) 0.4394(12) 0.3815(7) 0.057(5) Uani 1 1 d .
H52A H -0.1056 0.3918 0.3944 0.085 Uiso 1 1 calc R
H52B H -0.0644 0.4533 0.3391 0.085 Uiso 1 1 calc R
H52C H -0.0493 0.4916 0.4069 0.085 Uiso 1 1 calc R
C53 C 0.4758(15) 0.8767(13) 0.5446(7) 0.062(5) Uani 1 1 d .
H53A H 0.5339 0.8940 0.5803 0.093 Uiso 1 1 calc R
H53B H 0.4932 0.9185 0.5120 0.093 Uiso 1 1 calc R
H53C H 0.4939 0.8177 0.5312 0.093 Uiso 1 1 calc R
C54 C 0.2998(15) 0.8065(13) 0.5952(7) 0.059(5) Uani 1 1 d .
H54A H 0.3689 0.7984 0.6278 0.070 Uiso 1 1 calc R
H54B H 0.2875 0.7519 0.5705 0.070 Uiso 1 1 calc R
C55 C 0.1737(16) 0.8230(13) 0.6219(7) 0.057(5) Uani 1 1 d .
H55A H 0.1495 0.7762 0.6510 0.068 Uiso 1 1 calc R
H55B H 0.1834 0.8800 0.6440 0.068 Uiso 1 1 calc R
C56 C -0.0538(15) 0.8423(10) 0.5950(7) 0.042(4) Uani 1 1 d .
H56A H -0.0435 0.8964 0.6203 0.050 Uiso 1 1 calc R
H56B H -0.0875 0.7932 0.6204 0.050 Uiso 1 1 calc R
C57 C -0.1514(13) 0.8538(9) 0.5435(6) 0.034(3) Uani 1 1 d .
H57A H -0.1575 0.8016 0.5163 0.040 Uiso 1 1 calc R
H57B H -0.2409 0.8604 0.5586 0.040 Uiso 1 1 calc R
C58 C -0.1905(15) 0.9389(11) 0.4561(6) 0.043(4) Uani 1 1 d .
H58A H -0.1839 0.8878 0.4297 0.065 Uiso 1 1 calc R
H58B H -0.1602 0.9925 0.4352 0.065 Uiso 1 1 calc R
H58C H -0.2836 0.9421 0.4663 0.065 Uiso 1 1 calc R
C59 C -0.1479(14) 0.5392(10) 0.0663(6) 0.038(4) Uani 1 1 d .
H59A H -0.1213 0.5907 0.0929 0.045 Uiso 1 1 calc R
H59B H -0.0933 0.4910 0.0796 0.045 Uiso 1 1 calc R
C60 C -0.1595(16) 0.6450(10) -0.0141(7) 0.045(4) Uani 1 1 d .
H60A H -0.1329 0.6901 0.0176 0.054 Uiso 1 1 calc R
H60B H -0.2577 0.6420 -0.0211 0.054 Uiso 1 1 calc R
C61 C -0.0950(16) 0.6684(10) -0.0701(7) 0.045(4) Uani 1 1 d .
H61A H -0.1114 0.6195 -0.0998 0.055 Uiso 1 1 calc R
H61B H -0.1328 0.7211 -0.0878 0.055 Uiso 1 1 calc R
C62 C 0.120(2) 0.6996(13) -0.1087(10) 0.086(7) Uani 1 1 d .
H62A H 0.1140 0.6456 -0.1332 0.129 Uiso 1 1 calc R
H62B H 0.2129 0.7160 -0.0957 0.129 Uiso 1 1 calc R
H62C H 0.0845 0.7470 -0.1329 0.129 Uiso 1 1 calc R
C63 C 0.2919(14) 0.4886(10) -0.0740(6) 0.040(4) Uani 1 1 d .
H63A H 0.3474 0.4400 -0.0626 0.049 Uiso 1 1 calc R
H63B H 0.3054 0.5029 -0.1169 0.049 Uiso 1 1 calc R
C64 C 0.4633(15) 0.5984(11) -0.0478(7) 0.049(4) Uani 1 1 d .
H64A H 0.5254 0.5526 -0.0413 0.074 Uiso 1 1 calc R
H64B H 0.4891 0.6479 -0.0201 0.074 Uiso 1 1 calc R
H64C H 0.4661 0.6186 -0.0897 0.074 Uiso 1 1 calc R
O1 O 0.1939(10) 1.1073(7) 0.1018(4) 0.046(3) Uani 1 1 d .
O2 O 0.4519(11) 1.0541(7) 0.0812(4) 0.049(3) Uani 1 1 d .
O3 O 0.5859(10) 0.9706(6) 0.1784(4) 0.034(2) Uani 1 1 d .
O4 O 0.5243(9) 0.5057(8) 0.3448(4) 0.046(3) Uani 1 1 d .
O5 O 0.3559(10) 0.4441(7) 0.4354(4) 0.040(2) Uani 1 1 d .
O6 O 0.0886(9) 0.4127(6) 0.3874(4) 0.037(2) Uani 1 1 d .
O7 O 0.3419(10) 0.8766(7) 0.5591(5) 0.048(3) Uani 1 1 d .
O8 O 0.0705(9) 0.8246(6) 0.5739(4) 0.038(2) Uani 1 1 d .
O9 O -0.1079(9) 0.9304(6) 0.5110(4) 0.032(2) Uani 1 1 d .
O10 O -0.1189(9) 0.5616(6) 0.0050(4) 0.036(2) Uani 1 1 d .
O11 O 0.0434(11) 0.6858(8) -0.0572(5) 0.059(3) Uani 1 1 d .
O12 O 0.3313(9) 0.5635(7) -0.0368(4) 0.041(3) Uani 1 1 d .
O13 O 0.514(3) 0.2591(17) 0.1824(11) 0.073(5) Uani 0.50 1 d PU
C66 C 0.426(3) 0.288(2) 0.2700(15) 0.053(6) Uani 0.50 1 d PU
H66A H 0.4227 0.2389 0.2992 0.064 Uiso 0.50 1 calc PR
H66B H 0.3723 0.3346 0.2840 0.064 Uiso 0.50 1 calc PR
C65 C 0.551(4) 0.318(3) 0.2617(17) 0.065(6) Uani 0.50 1 d PU
H65A H 0.5478 0.3828 0.2595 0.077 Uiso 0.50 1 calc PR
H65B H 0.6007 0.3076 0.3006 0.077 Uiso 0.50 1 calc PR
C67 C 0.386(3) 0.260(2) 0.2153(15) 0.057(6) Uani 0.50 1 d PU
H67A H 0.3259 0.3009 0.1957 0.069 Uiso 0.50 1 calc PR
H67B H 0.3397 0.2008 0.2161 0.069 Uiso 0.50 1 calc PR
C68 C 0.626(4) 0.301(2) 0.2239(16) 0.062(6) Uani 0.50 1 d PU
H68A H 0.6912 0.2593 0.2380 0.074 Uiso 0.50 1 calc PR
H68B H 0.6724 0.3538 0.2065 0.074 Uiso 0.50 1 calc PR
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'
Li Li -0.0003 0.0001 '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 O2 59.1(3) . .
O3 Rb1 O1 113.0(3) . .
O2 Rb1 O1 58.1(3) . .
O3 Rb1 C1 111.7(3) . .
O2 Rb1 C1 83.3(3) . .
O1 Rb1 C1 81.9(3) . .
O3 Rb1 C21 109.7(3) . .
O2 Rb1 C21 127.9(4) . .
O1 Rb1 C21 91.4(3) . .
C1 Rb1 C21 137.4(4) . .
O3 Rb1 C2 86.9(3) . .
O2 Rb1 C2 77.1(3) . .
O1 Rb1 C2 100.1(3) . .
C1 Rb1 C2 26.5(4) . .
C21 Rb1 C2 154.4(4) . .
O3 Rb1 C22 83.9(3) . .
O2 Rb1 C22 121.1(4) . .
O1 Rb1 C22 110.0(3) . .
C1 Rb1 C22 155.6(4) . .
C21 Rb1 C22 27.2(4) . .
C2 Rb1 C22 149.8(4) . .
O3 Rb1 C15 132.2(3) . .
O2 Rb1 C15 107.7(3) . .
O1 Rb1 C15 87.7(3) . .
C1 Rb1 C15 25.9(3) . .
C21 Rb1 C15 112.4(4) . .
C2 Rb1 C15 46.2(4) . .
C22 Rb1 C15 130.5(4) . .
O3 Rb1 C35 129.0(3) . .
O2 Rb1 C35 147.7(3) . .
O1 Rb1 C35 95.7(3) . .
C1 Rb1 C35 113.5(4) . .
C21 Rb1 C35 25.0(3) . .
C2 Rb1 C35 130.0(4) . .
C22 Rb1 C35 46.0(3) . .
C15 Rb1 C35 87.9(3) . .
O3 Rb1 C16 121.0(3) . .
O2 Rb1 C16 124.6(3) . .
O1 Rb1 C16 112.1(3) . .
C1 Rb1 C16 42.7(3) . .
C21 Rb1 C16 105.1(3) . .
C2 Rb1 C16 49.4(3) . .
C22 Rb1 C16 113.4(3) . .
C15 Rb1 C16 25.0(3) . .
C35 Rb1 C16 80.7(3) . .
O3 Rb1 C3 80.1(3) . .
O2 Rb1 C3 93.8(3) . .
O1 Rb1 C3 124.4(3) . .
C1 Rb1 C3 45.3(4) . .
C21 Rb1 C3 136.8(4) . .
C2 Rb1 C3 24.4(3) . .
C22 Rb1 C3 125.3(4) . .
C15 Rb1 C3 53.7(3) . .
C35 Rb1 C3 117.9(3) . .
C16 Rb1 C3 43.0(3) . .
O3 Rb1 C23 78.1(3) . .
O2 Rb1 C23 131.4(3) . .
O1 Rb1 C23 134.3(3) . .
C1 Rb1 C23 137.4(4) . .
C21 Rb1 C23 45.3(3) . .
C2 Rb1 C23 125.3(4) . .
C22 Rb1 C23 24.5(3) . .
C15 Rb1 C23 118.4(3) . .
C35 Rb1 C23 52.7(3) . .
C16 Rb1 C23 95.8(3) . .
C3 Rb1 C23 100.9(3) . .
O4 Rb2 O6 106.6(3) . .
O4 Rb2 O5 57.2(3) . .
O6 Rb2 O5 57.0(3) . .
O4 Rb2 C28 116.2(3) . .
O6 Rb2 C28 85.0(3) . .
O5 Rb2 C28 84.0(3) . .
O4 Rb2 C8 112.7(3) . .
O6 Rb2 C8 84.2(3) . .
O5 Rb2 C8 126.8(3) . .
C28 Rb2 C8 131.1(4) . .
O4 Rb2 C7 88.9(3) . .
O6 Rb2 C7 104.4(3) . .
O5 Rb2 C7 125.3(3) . .
C28 Rb2 C7 149.9(4) . .
C8 Rb2 C7 27.5(4) . .
O4 Rb2 C27 93.3(3) . .
O6 Rb2 C27 105.4(3) . .
O5 Rb2 C27 81.3(3) . .
C28 Rb2 C27 26.8(3) . .
C8 Rb2 C27 148.8(4) . .
C7 Rb2 C27 148.0(4) . .
O4 Rb2 C29 139.5(3) . .
O6 Rb2 C29 88.5(3) . .
O5 Rb2 C29 107.5(3) . .
C28 Rb2 C29 26.1(3) . .
C8 Rb2 C29 106.0(3) . .
C7 Rb2 C29 124.2(3) . .
C27 Rb2 C29 46.3(3) . .
O4 Rb2 C9 134.9(3) . .
O6 Rb2 C9 88.7(3) . .
O5 Rb2 C9 143.4(3) . .
C28 Rb2 C9 107.1(3) . .
C8 Rb2 C9 25.3(3) . .
C7 Rb2 C9 46.0(3) . .
C27 Rb2 C9 123.8(3) . .
C29 Rb2 C9 81.3(3) . .
O4 Rb2 C6 86.7(3) . .
O6 Rb2 C6 127.9(3) . .
O5 Rb2 C6 138.5(3) . .
C28 Rb2 C6 134.3(3) . .
C8 Rb2 C6 45.3(3) . .
C7 Rb2 C6 24.0(3) . .
C27 Rb2 C6 124.3(4) . .
C29 Rb2 C6 113.7(3) . .
C9 Rb2 C6 52.5(3) . .
O4 Rb2 C26 90.5(3) . .
O6 Rb2 C26 128.7(3) . .
O5 Rb2 C26 99.7(3) . .
C28 Rb2 C26 45.0(3) . .
C8 Rb2 C26 133.5(3) . .
C7 Rb2 C26 124.4(4) . .
C27 Rb2 C26 23.9(3) . .
C29 Rb2 C26 52.9(3) . .
C9 Rb2 C26 112.9(3) . .
C6 Rb2 C26 100.5(3) . .
O4 Rb2 C39 132.0(3) . .
O6 Rb2 C39 110.8(3) . .
O5 Rb2 C39 125.4(3) . .
C28 Rb2 C39 41.7(3) . .
C8 Rb2 C39 100.2(3) . .
C7 Rb2 C39 109.2(3) . .
C27 Rb2 C39 48.6(3) . .
C29 Rb2 C39 23.5(3) . .
C9 Rb2 C39 75.4(3) . .
C6 Rb2 C39 93.2(3) . .
C26 Rb2 C39 42.4(3) . .
O3 Rb3 C24 84.3(3) . .
C4 Rb3 C24 139.1(3) . .
O3 Rb3 C33 72.9(3) . 1_655
C4 Rb3 C33 142.0(3) . 1_655
C24 Rb3 C33 73.9(3) . 1_655
O3 Rb3 C25 108.1(3) . .
C4 Rb3 C25 135.6(3) . .
C24 Rb3 C25 23.8(3) . .
C33 Rb3 C25 82.4(3) 1_655 .
O3 Rb3 C3 75.1(3) . .
C4 Rb3 C3 23.7(3) . .
C24 Rb3 C3 117.7(3) . .
C33 Rb3 C3 144.6(3) 1_655 .
C25 Rb3 C3 122.3(3) . .
O3 Rb3 C5 113.3(3) . .
C4 Rb3 C5 23.6(3) . .
C24 Rb3 C5 135.6(3) . .
C33 Rb3 C5 148.9(3) 1_655 .
C25 Rb3 C5 120.9(3) . .
C3 Rb3 C5 41.6(3) . .
O3 Rb3 C13 74.4(3) . 1_655
C4 Rb3 C13 73.4(3) . 1_655
C24 Rb3 C13 141.6(3) . 1_655
C33 Rb3 C13 69.5(3) 1_655 1_655
C25 Rb3 C13 149.9(3) . 1_655
C3 Rb3 C13 87.6(3) . 1_655
C5 Rb3 C13 82.6(3) . 1_655
O3 Rb3 C11 117.4(3) . 1_655
C4 Rb3 C11 75.2(3) . 1_655
C24 Rb3 C11 142.1(3) . 1_655
C33 Rb3 C11 83.1(3) 1_655 1_655
C25 Rb3 C11 125.0(3) . 1_655
C3 Rb3 C11 98.6(3) . 1_655
C5 Rb3 C11 66.8(3) . 1_655
C13 Rb3 C11 43.0(3) 1_655 1_655
O3 Rb3 C31 116.2(3) . 1_655
C4 Rb3 C31 139.6(3) . 1_655
C24 Rb3 C31 77.1(3) . 1_655
C33 Rb3 C31 43.4(3) 1_655 1_655
C25 Rb3 C31 67.7(3) . 1_655
C3 Rb3 C31 163.2(3) . 1_655
C5 Rb3 C31 122.5(3) . 1_655
C13 Rb3 C31 84.0(3) 1_655 1_655
C11 Rb3 C31 65.6(3) 1_655 1_655
O3 Rb3 C32 95.4(3) . 1_655
C4 Rb3 C32 139.5(3) . 1_655
C24 Rb3 C32 81.3(3) . 1_655
C33 Rb3 C32 23.2(3) 1_655 1_655
C25 Rb3 C32 80.4(3) . 1_655
C3 Rb3 C32 157.0(3) . 1_655
C5 Rb3 C32 132.9(3) . 1_655
C13 Rb3 C32 69.5(3) 1_655 1_655
C11 Rb3 C32 66.8(3) 1_655 1_655
C31 Rb3 C32 22.2(3) 1_655 1_655
O3 Rb3 C23 71.8(3) . .
C4 Rb3 C23 117.6(3) . .
C24 Rb3 C23 23.4(3) . .
C33 Rb3 C23 89.3(3) 1_655 .
C25 Rb3 C23 41.0(3) . .
C3 Rb3 C23 94.9(3) . .
C5 Rb3 C23 121.7(3) . .
C13 Rb3 C23 144.2(3) 1_655 .
C11 Rb3 C23 165.3(3) 1_655 .
C31 Rb3 C23 100.4(3) 1_655 .
C32 Rb3 C23 102.0(3) 1_655 .
C39 Rb4 O8 119.5(3) . .
C39 Rb4 O9 143.9(3) . 2_576
O8 Rb4 O9 89.4(2) . 2_576
C39 Rb4 O7 125.1(3) . .
O8 Rb4 O7 56.2(3) . .
O9 Rb4 O7 88.1(3) 2_576 .
C39 Rb4 C38 27.3(3) . .
O8 Rb4 C38 131.2(3) . .
O9 Rb4 C38 138.8(3) 2_576 .
O7 Rb4 C38 107.6(3) . .
C39 Rb4 O9 117.9(3) . .
O8 Rb4 O9 55.8(2) . .
O9 Rb4 O9 58.9(3) 2_576 .
O7 Rb4 O9 102.4(3) . .
C38 Rb4 O9 144.8(3) . .
C39 Rb4 C29 26.5(3) . .
O8 Rb4 C29 93.1(3) . .
O9 Rb4 C29 155.7(3) 2_576 .
O7 Rb4 C29 113.3(3) . .
C38 Rb4 C29 47.7(4) . .
O9 Rb4 C29 103.2(3) . .
C39 Rb4 C40 26.5(3) . .
O8 Rb4 C40 133.0(3) . .
O9 Rb4 C40 117.7(3) 2_576 .
O7 Rb4 C40 150.0(3) . .
C38 Rb4 C40 43.0(3) . .
O9 Rb4 C40 104.1(3) . .
C29 Rb4 C40 46.5(3) . .
C39 Rb4 C37 43.2(3) . .
O8 Rb4 C37 156.8(3) . .
O9 Rb4 C37 113.1(3) 2_576 .
O7 Rb4 C37 116.4(3) . .
C38 Rb4 C37 25.8(3) . .
O9 Rb4 C37 140.5(3) . .
C29 Rb4 C37 68.9(3) . .
C40 Rb4 C37 41.5(3) . .
C39 Rb4 C26 47.4(3) . .
O8 Rb4 C26 113.2(3) . .
O9 Rb4 C26 143.0(3) 2_576 .
O7 Rb4 C26 81.8(3) . .
C38 Rb4 C26 26.0(3) . .
O9 Rb4 C26 158.1(3) . .
C29 Rb4 C26 56.3(3) . .
C40 Rb4 C26 68.4(3) . .
C37 Rb4 C26 44.9(3) . .
C39 Rb4 C36 42.0(3) . .
O8 Rb4 C36 157.1(3) . .
O9 Rb4 C36 103.8(3) 2_576 .
O7 Rb4 C36 141.2(3) . .
C38 Rb4 C36 41.8(3) . .
O9 Rb4 C36 115.5(3) . .
C29 Rb4 C36 67.2(3) . .
C40 Rb4 C36 24.2(3) . .
C37 Rb4 C36 25.1(3) . .
C26 Rb4 C36 66.4(3) . .
C39 Rb4 C58 166.9(4) . 2_576
O8 Rb4 C58 73.4(3) . 2_576
O9 Rb4 C58 25.6(3) 2_576 2_576
O7 Rb4 C58 62.6(3) . 2_576
C38 Rb4 C58 145.5(4) . 2_576
O9 Rb4 C58 66.3(3) . 2_576
C29 Rb4 C58 165.9(4) . 2_576
C40 Rb4 C58 142.7(3) . 2_576
C37 Rb4 C58 125.2(3) . 2_576
C26 Rb4 C58 132.3(4) . 2_576
C36 Rb4 C58 125.0(3) . 2_576
O12 Rb5 O11 76.5(3) . .
O12 Rb5 O10 59.3(3) . 2_565
O11 Rb5 O10 87.6(3) . 2_565
O12 Rb5 C17 126.7(3) . .
O11 Rb5 C17 117.8(4) . .
O10 Rb5 C17 154.4(3) 2_565 .
O12 Rb5 O10 105.8(2) . .
O11 Rb5 O10 56.6(3) . .
O10 Rb5 O10 64.3(3) 2_565 .
C17 Rb5 O10 125.3(3) . .
O12 Rb5 C18 130.5(3) . .
O11 Rb5 C18 141.8(4) . .
O10 Rb5 C18 127.9(3) 2_565 .
C17 Rb5 C18 26.9(3) . .
O10 Rb5 C18 121.2(3) . .
O12 Rb5 C3 99.7(3) . .
O11 Rb5 C3 108.0(3) . .
O10 Rb5 C3 150.9(3) 2_565 .
C17 Rb5 C3 28.1(3) . .
O10 Rb5 C3 144.7(3) . .
C18 Rb5 C3 48.7(4) . .
O12 Rb5 C6 107.8(3) . .
O11 Rb5 C6 165.7(4) . .
O10 Rb5 C6 106.4(3) 2_565 .
C17 Rb5 C6 48.4(4) . .
O10 Rb5 C6 131.9(3) . .
C18 Rb5 C6 26.9(3) . .
C3 Rb5 C6 58.2(4) . .
O12 Rb5 C4 82.8(3) . .
O11 Rb5 C4 122.8(3) . .
O10 Rb5 C4 125.1(3) 2_565 .
C17 Rb5 C4 45.2(3) . .
O10 Rb5 C4 170.3(3) . .
C18 Rb5 C4 52.2(3) . .
C3 Rb5 C4 26.1(3) . .
C6 Rb5 C4 46.4(4) . .
O12 Rb5 C16 144.2(3) . .
O11 Rb5 C16 100.3(3) . .
O10 Rb5 C16 156.3(3) 2_565 .
C17 Rb5 C16 24.9(3) . .
O10 Rb5 C16 101.4(3) . .
C18 Rb5 C16 41.5(3) . .
C3 Rb5 C16 46.6(3) . .
C6 Rb5 C16 68.0(3) . .
C4 Rb5 C16 68.9(3) . .
O12 Rb5 C5 86.8(3) . .
O11 Rb5 C5 146.9(3) . .
O10 Rb5 C5 108.4(3) 2_565 .
C17 Rb5 C5 52.3(3) . .
O10 Rb5 C5 156.5(3) . .
C18 Rb5 C5 43.8(3) . .
C3 Rb5 C5 46.5(4) . .
C6 Rb5 C5 25.6(3) . .
C4 Rb5 C5 25.1(3) . .
C16 Rb5 C5 76.9(3) . .
O12 Rb5 C59 42.4(3) . 2_565
O11 Rb5 C59 68.9(3) . 2_565
O10 Rb5 C59 23.8(3) 2_565 2_565
C17 Rb5 C59 167.6(3) . 2_565
O10 Rb5 C59 67.0(3) . 2_565
C18 Rb5 C59 149.1(4) . 2_565
C3 Rb5 C59 142.1(3) . 2_565
C6 Rb5 C59 123.7(4) . 2_565
C4 Rb5 C59 122.5(3) . 2_565
C16 Rb5 C59 167.1(3) . 2_565
C5 Rb5 C59 116.1(3) . 2_565
C38 Li1 C40 61.1(8) . .
C38 Li1 C39 36.7(6) . .
C40 Li1 C39 37.1(6) . .
C38 Li1 C17 144.5(13) . .
C40 Li1 C17 152.6(13) . .
C39 Li1 C17 165.5(13) . .
C38 Li1 C36 61.0(8) . .
C40 Li1 C36 35.6(6) . .
C39 Li1 C36 61.0(8) . .
C17 Li1 C36 133.5(12) . .
C38 Li1 C37 36.7(6) . .
C40 Li1 C37 60.8(8) . .
C39 Li1 C37 61.4(7) . .
C17 Li1 C37 129.6(12) . .
C36 Li1 C37 36.9(6) . .
C38 Li1 C18 127.8(12) . .
C40 Li1 C18 150.7(12) . .
C39 Li1 C18 129.6(12) . .
C17 Li1 C18 35.9(6) . .
C36 Li1 C18 169.3(12) . .
C37 Li1 C18 145.4(12) . .
C38 Li1 C16 169.8(13) . .
C40 Li1 C16 117.3(11) . .
C39 Li1 C16 147.7(13) . .
C17 Li1 C16 35.5(6) . .
C36 Li1 C16 111.2(11) . .
C37 Li1 C16 133.1(12) . .
C18 Li1 C16 59.1(7) . .
C38 Li1 C20 152.2(12) . .
C40 Li1 C20 99.8(10) . .
C39 Li1 C20 115.9(11) . .
C17 Li1 C20 59.7(7) . .
C36 Li1 C20 116.1(11) . .
C37 Li1 C20 152.6(13) . .
C18 Li1 C20 59.6(7) . .
C16 Li1 C20 35.6(5) . .
C38 Li1 C19 131.0(12) . .
C40 Li1 C19 115.5(11) . .
C39 Li1 C19 108.1(10) . .
C17 Li1 C19 59.6(7) . .
C36 Li1 C19 146.1(12) . .
C37 Li1 C19 167.6(12) . .
C18 Li1 C19 35.6(5) . .
C16 Li1 C19 59.2(7) . .
C20 Li1 C19 35.9(5) . .
C38 Li1 Li3 93.2(9) . .
C40 Li1 Li3 58.2(8) . .
C39 Li1 Li3 57.4(7) . .
C17 Li1 Li3 114.7(10) . .
C36 Li1 Li3 92.9(10) . .
C37 Li1 Li3 115.2(10) . .
C18 Li1 Li3 92.6(9) . .
C16 Li1 Li3 93.9(9) . .
C20 Li1 Li3 59.1(7) . .
C19 Li1 Li3 58.1(7) . .
C38 Li1 Li2 116.3(11) . .
C40 Li1 Li2 58.5(7) . .
C39 Li1 Li2 94.3(9) . .
C17 Li1 Li2 94.1(9) . .
C36 Li1 Li2 58.8(8) . .
C37 Li1 Li2 94.6(10) . .
C18 Li1 Li2 114.6(10) . .
C16 Li1 Li2 59.5(7) . .
C20 Li1 Li2 58.0(7) . .
C19 Li1 Li2 92.7(9) . .
Li3 Li1 Li2 71.2(8) . .
C13 Li2 C33 127.1(11) . .
C13 Li2 C34 152.9(12) . .
C33 Li2 C34 37.2(6) . .
C13 Li2 C14 36.8(6) . .
C33 Li2 C14 155.0(12) . .
C34 Li2 C14 143.0(12) . .
C13 Li2 C12 33.8(6) . .
C33 Li2 C12 116.2(10) . .
C34 Li2 C12 152.9(11) . .
C14 Li2 C12 61.7(7) . .
C13 Li2 C32 116.7(11) . .
C33 Li2 C32 33.4(5) . .
C34 Li2 C32 62.8(7) . .
C14 Li2 C32 152.4(12) . .
C12 Li2 C32 91.1(8) . .
C13 Li2 C40 128.2(11) . .
C33 Li2 C40 56.3(6) . .
C34 Li2 C40 67.3(7) . .
C14 Li2 C40 145.6(11) . .
C12 Li2 C40 94.7(8) . .
C32 Li2 C40 31.8(5) . .
C13 Li2 C20 56.1(7) . .
C33 Li2 C20 127.3(10) . .
C34 Li2 C20 147.9(11) . .
C14 Li2 C20 65.4(7) . .
C12 Li2 C20 31.2(5) . .
C32 Li2 C20 94.3(8) . .
C40 Li2 C20 81.5(7) . .
C13 Li2 C36 148.9(11) . .
C33 Li2 C36 66.6(7) . .
C34 Li2 C36 56.1(7) . .
C14 Li2 C36 138.1(10) . .
C12 Li2 C36 116.8(9) . .
C32 Li2 C36 56.6(6) . .
C40 Li2 C36 29.8(4) . .
C20 Li2 C36 93.0(8) . .
C13 Li2 C35 172.3(11) . .
C33 Li2 C35 60.5(7) . .
C34 Li2 C35 31.9(5) . .
C14 Li2 C35 135.8(10) . .
C12 Li2 C35 148.1(10) . .
C32 Li2 C35 70.3(7) . .
C40 Li2 C35 55.8(6) . .
C20 Li2 C35 121.9(9) . .
C36 Li2 C35 31.3(5) . .
C13 Li2 C16 67.2(7) . .
C33 Li2 C16 147.7(11) . .
C34 Li2 C16 139.3(11) . .
C14 Li2 C16 54.9(6) . .
C12 Li2 C16 56.8(6) . .
C32 Li2 C16 115.8(9) . .
C40 Li2 C16 91.7(8) . .
C20 Li2 C16 30.2(4) . .
C36 Li2 C16 88.0(7) . .
C35 Li2 C16 107.4(8) . .
C13 Li2 C15 59.8(7) . .
C33 Li2 C15 173.2(11) . .
C34 Li2 C15 137.0(11) . .
C14 Li2 C15 30.7(5) . .
C12 Li2 C15 69.1(7) . .
C32 Li2 C15 146.4(10) . .
C40 Li2 C15 120.2(9) . .
C20 Li2 C15 54.7(6) . .
C36 Li2 C15 107.4(8) . .
C35 Li2 C15 112.7(9) . .
C16 Li2 C15 30.6(4) . .
C11 Li3 C10 37.5(6) . .
C11 Li3 C31 122.1(11) . .
C10 Li3 C31 148.7(12) . .
C11 Li3 C30 149.6(12) . .
C10 Li3 C30 141.5(12) . .
C31 Li3 C30 37.5(6) . .
C11 Li3 C32 113.5(10) . .
C10 Li3 C32 150.9(11) . .
C31 Li3 C32 33.4(5) . .
C30 Li3 C32 62.5(7) . .
C11 Li3 C39 149.6(11) . .
C10 Li3 C39 141.6(11) . .
C31 Li3 C39 69.3(7) . .
C30 Li3 C39 57.2(7) . .
C32 Li3 C39 58.5(6) . .
C11 Li3 C9 62.4(7) . .
C10 Li3 C9 33.2(5) . .
C31 Li3 C9 174.6(11) . .
C30 Li3 C9 137.1(11) . .
C32 Li3 C9 149.8(11) . .
C39 Li3 C9 108.5(9) . .
C11 Li3 C12 32.8(5) . .
C10 Li3 C12 61.3(7) . .
C31 Li3 C12 115.7(10) . .
C30 Li3 C12 152.9(11) . .
C32 Li3 C12 91.6(8) . .
C39 Li3 C12 117.5(10) . .
C9 Li3 C12 69.7(7) . .
C11 Li3 C40 126.1(11) . .
C10 Li3 C40 148.5(11) . .
C31 Li3 C40 57.9(7) . .
C30 Li3 C40 68.3(7) . .
C32 Li3 C40 32.4(5) . .
C39 Li3 C40 31.6(5) . .
C9 Li3 C40 122.9(9) . .
C12 Li3 C40 94.5(9) . .
C11 Li3 C29 175.7(12) . .
C10 Li3 C29 138.3(11) . .
C31 Li3 C29 61.9(7) . .
C30 Li3 C29 32.6(5) . .
C32 Li3 C29 70.7(7) . .
C39 Li3 C29 31.3(5) . .
C9 Li3 C29 113.6(9) . .
C12 Li3 C29 148.8(11) . .
C40 Li3 C29 56.8(6) . .
C11 Li3 C19 68.5(7) . .
C10 Li3 C19 56.8(6) . .
C31 Li3 C19 151.2(12) . .
C30 Li3 C19 141.4(11) . .
C32 Li3 C19 118.8(10) . .
C39 Li3 C19 89.3(8) . .
C9 Li3 C19 31.1(4) . .
C12 Li3 C19 56.7(6) . .
C40 Li3 C19 93.8(8) . .
C29 Li3 C19 108.9(9) . .
C11 Li3 C20 56.5(6) . .
C10 Li3 C20 67.2(7) . .
C31 Li3 C20 128.1(11) . .
C30 Li3 C20 149.4(12) . .
C32 Li3 C20 95.5(9) . .
C39 Li3 C20 93.7(8) . .
C9 Li3 C20 56.3(6) . .
C12 Li3 C20 30.8(4) . .
C40 Li3 C20 81.8(8) . .
C29 Li3 C20 123.1(10) . .
C19 Li3 C20 31.0(4) . .
C2 C1 C15 123.9(13) . .
C2 C1 Rb1 80.7(8) . .
C15 C1 Rb1 86.5(8) . .
C2 C1 H1 118.1 . .
C15 C1 H1 118.1 . .
Rb1 C1 H1 103.7 . .
C1 C2 C3 125.5(13) . .
C1 C2 Rb1 72.9(8) . .
C3 C2 Rb1 90.5(8) . .
C1 C2 H2 117.2 . .
C3 C2 H2 117.2 . .
Rb1 C2 H2 108.2 . .
C2 C3 C4 133.3(13) . .
C2 C3 C17 110.7(12) . .
C4 C3 C17 112.0(12) . .
C2 C3 Rb5 90.9(8) . .
C4 C3 Rb5 83.9(8) . .
C17 C3 Rb5 73.4(7) . .
C2 C3 Rb1 65.1(7) . .
C4 C3 Rb1 140.3(9) . .
C17 C3 Rb1 80.4(7) . .
Rb5 C3 Rb1 135.2(4) . .
C2 C3 Rb3 129.2(9) . .
C4 C3 Rb3 67.8(7) . .
C17 C3 Rb3 90.7(7) . .
Rb5 C3 Rb3 139.8(5) . .
Rb1 C3 Rb3 74.7(3) . .
C5 C4 C3 124.6(12) . .
C5 C4 Rb5 81.1(7) . .
C3 C4 Rb5 70.0(7) . .
C5 C4 Rb3 88.9(8) . .
C3 C4 Rb3 88.4(8) . .
Rb5 C4 Rb3 144.1(4) . .
C5 C4 H4 117.7 . .
C3 C4 H4 117.7 . .
Rb5 C4 H4 122.3 . .
Rb3 C4 H4 92.8 . .
C4 C5 C6 123.4(12) . .
C4 C5 Rb5 73.8(7) . .
C6 C5 Rb5 72.0(7) . .
C4 C5 Rb3 67.5(7) . .
C6 C5 Rb3 102.7(8) . .
Rb5 C5 Rb3 128.6(4) . .
C4 C5 H5 118.3 . .
C6 C5 H5 118.3 . .
Rb5 C5 H5 128.4 . .
Rb3 C5 H5 99.9 . .
C7 C6 C5 134.3(13) . .
C7 C6 C18 113.4(12) . .
C5 C6 C18 110.9(13) . .
C7 C6 Rb5 101.1(8) . .
C5 C6 Rb5 82.5(7) . .
C18 C6 Rb5 71.3(6) . .
C7 C6 Rb2 63.5(7) . .
C5 C6 Rb2 132.9(8) . .
C18 C6 Rb2 84.3(7) . .
Rb5 C6 Rb2 143.3(4) . .
C6 C7 C8 124.3(13) . .
C6 C7 Rb2 92.6(8) . .
C8 C7 Rb2 74.9(7) . .
C6 C7 H7 117.9 . .
C8 C7 H7 117.9 . .
Rb2 C7 H7 103.4 . .
C9 C8 C7 122.4(13) . .
C9 C8 Rb2 90.9(7) . .
C7 C8 Rb2 77.6(8) . .
C9 C8 H8 118.8 . .
C7 C8 H8 118.8 . .
Rb2 C8 H8 101.9 . .
C19 C9 C10 112.3(12) . .
C19 C9 C8 111.5(11) . .
C10 C9 C8 134.9(13) . .
C19 C9 Li3 76.1(9) . .
C10 C9 Li3 59.3(9) . .
C8 C9 Li3 144.2(10) . .
C19 C9 Rb2 86.5(7) . .
C10 C9 Rb2 129.1(8) . .
C8 C9 Rb2 63.8(7) . .
Li3 C9 Rb2 82.5(6) . .
C9 C10 C11 123.8(13) . .
C9 C10 Li3 87.5(10) . .
C11 C10 Li3 71.1(9) . .
C9 C10 H10 118.1 . .
C11 C10 H10 118.1 . .
Li3 C10 H10 113.0 . .
C12 C11 C10 122.0(12) . .
C12 C11 Li3 88.6(10) . .
C10 C11 Li3 71.4(9) . .
C12 C11 Rb3 83.2(8) . 1_455
C10 C11 Rb3 144.6(8) . 1_455
Li3 C11 Rb3 86.3(7) . 1_455
C12 C11 H11 119.0 . .
C10 C11 H11 119.0 . .
Li3 C11 H11 110.7 . .
C20 C12 C11 113.2(12) . .
C20 C12 C13 110.3(12) . .
C11 C12 C13 136.1(12) . .
C20 C12 Li2 77.8(9) . .
C11 C12 Li2 135.5(9) . .
C13 C12 Li2 60.2(8) . .
C20 C12 Li3 76.9(8) . .
C11 C12 Li3 58.6(8) . .
C13 C12 Li3 140.1(10) . .
Li2 C12 Li3 84.9(8) . .
C20 C12 Rb3 144.4(8) . 1_455
C11 C12 Rb3 74.6(7) . 1_455
C13 C12 Rb3 73.8(7) . 1_455
Li2 C12 Rb3 74.2(6) . 1_455
Li3 C12 Rb3 79.0(6) . 1_455
C12 C13 C14 122.7(12) . .
C12 C13 Li2 86.1(9) . .
C14 C13 Li2 75.3(9) . .
C12 C13 Rb3 83.7(8) . 1_455
C14 C13 Rb3 141.9(9) . 1_455
Li2 C13 Rb3 80.5(6) . 1_455
C12 C13 H13 118.6 . .
C14 C13 H13 118.6 . .
Li2 C13 H13 109.6 . .
C15 C14 C13 125.1(12) . .
C15 C14 Li2 92.0(10) . .
C13 C14 Li2 67.9(9) . .
C15 C14 H14 117.4 . .
C13 C14 H14 117.4 . .
Li2 C14 H14 111.8 . .
C14 C15 C1 137.8(13) . .
C14 C15 C16 110.1(12) . .
C1 C15 C16 111.3(12) . .
C14 C15 Li2 57.3(8) . .
C1 C15 Li2 146.0(10) . .
C16 C15 Li2 72.4(8) . .
C14 C15 Rb1 124.8(9) . .
C1 C15 Rb1 67.6(7) . .
C16 C15 Rb1 84.1(7) . .
Li2 C15 Rb1 79.6(6) . .
C17 C16 C20 109.0(11) . .
C17 C16 C15 124.6(12) . .
C20 C16 C15 122.4(11) . .
C17 C16 Li1 70.9(9) . .
C20 C16 Li1 73.1(9) . .
C15 C16 Li1 140.5(10) . .
C17 C16 Li2 142.2(9) . .
C20 C16 Li2 72.8(8) . .
C15 C16 Li2 77.0(9) . .
Li1 C16 Li2 74.0(8) . .
C17 C16 Rb5 64.7(6) . .
C20 C16 Rb5 89.9(7) . .
C15 C16 Rb5 94.3(7) . .
Li1 C16 Rb5 123.6(8) . .
Li2 C16 Rb5 151.2(7) . .
C17 C16 Rb1 81.5(7) . .
C20 C16 Rb1 142.3(7) . .
C15 C16 Rb1 71.0(7) . .
Li1 C16 Rb1 76.9(7) . .
Li2 C16 Rb1 77.4(6) . .
Rb5 C16 Rb1 126.1(4) . .
C16 C17 C18 108.3(11) . .
C16 C17 C3 123.9(12) . .
C18 C17 C3 122.6(12) . .
C16 C17 Li1 73.6(9) . .
C18 C17 Li1 73.2(9) . .
C3 C17 Li1 139.8(11) . .
C16 C17 Rb5 90.4(7) . .
C18 C17 Rb5 79.2(7) . .
C3 C17 Rb5 78.5(7) . .
Li1 C17 Rb5 141.2(8) . .
C16 C17 Rb1 75.4(7) . .
C18 C17 Rb1 145.8(8) . .
C3 C17 Rb1 75.2(7) . .
Li1 C17 Rb1 75.7(7) . .
Rb5 C17 Rb1 135.0(4) . .
C17 C18 C19 108.5(11) . .
C17 C18 C6 125.3(11) . .
C19 C18 C6 121.3(12) . .
C17 C18 Li1 70.9(9) . .
C19 C18 Li1 73.8(9) . .
C6 C18 Li1 141.3(10) . .
C17 C18 Rb5 74.0(7) . .
C19 C18 Rb5 93.0(7) . .
C6 C18 Rb5 81.8(7) . .
Li1 C18 Rb5 135.7(8) . .
C17 C18 Rb2 143.9(8) . .
C19 C18 Rb2 78.5(7) . .
C6 C18 Rb2 71.9(7) . .
Li1 C18 Rb2 77.7(7) . .
Rb5 C18 Rb2 142.0(4) . .
C18 C19 C9 126.8(12) . .
C18 C19 C20 107.1(11) . .
C9 C19 C20 123.4(11) . .
C18 C19 Li1 70.6(9) . .
C9 C19 Li1 137.4(10) . .
C20 C19 Li1 71.6(9) . .
C18 C19 Li3 140.9(9) . .
C9 C19 Li3 72.8(9) . .
C20 C19 Li3 75.7(8) . .
Li1 C19 Li3 73.8(8) . .
C18 C19 Rb2 78.8(7) . .
C9 C19 Rb2 70.4(7) . .
C20 C19 Rb2 143.8(7) . .
Li1 C19 Rb2 77.4(6) . .
Li3 C19 Rb2 78.1(6) . .
C16 C20 C12 127.2(12) . .
C16 C20 C19 107.1(10) . .
C12 C20 C19 123.8(11) . .
C16 C20 Li1 71.3(9) . .
C12 C20 Li1 134.0(10) . .
C19 C20 Li1 72.5(9) . .
C16 C20 Li2 77.0(8) . .
C12 C20 Li2 71.0(9) . .
C19 C20 Li2 143.3(9) . .
Li1 C20 Li2 74.7(8) . .
C16 C20 Li3 142.5(9) . .
C12 C20 Li3 72.3(8) . .
C19 C20 Li3 73.2(8) . .
Li1 C20 Li3 73.3(8) . .
Li2 C20 Li3 82.1(7) . .
C35 C21 C22 124.1(13) . .
C35 C21 Rb1 89.0(8) . .
C22 C21 Rb1 79.7(7) . .
C35 C21 H21 118.0 . .
C22 C21 H21 118.0 . .
Rb1 C21 H21 102.1 . .
C23 C22 C21 122.7(13) . .
C23 C22 Rb1 91.1(8) . .
C21 C22 Rb1 73.1(7) . .
C23 C22 H22 118.6 . .
C21 C22 H22 118.6 . .
Rb1 C22 H22 106.4 . .
C37 C23 C22 113.9(13) . .
C37 C23 C24 111.5(12) . .
C22 C23 C24 132.8(13) . .
C37 C23 Rb1 82.4(7) . .
C22 C23 Rb1 64.4(7) . .
C24 C23 Rb1 134.9(8) . .
C37 C23 Rb3 88.7(8) . .
C22 C23 Rb3 127.1(9) . .
C24 C23 Rb3 65.2(7) . .
Rb1 C23 Rb3 72.9(2) . .
C25 C24 C23 122.1(12) . .
C25 C24 Rb3 84.9(8) . .
C23 C24 Rb3 91.5(7) . .
C25 C24 H24 118.9 . .
C23 C24 H24 118.9 . .
Rb3 C24 H24 93.7 . .
C24 C25 C26 124.8(12) . .
C24 C25 Rb3 71.3(7) . .
C26 C25 Rb3 101.3(8) . .
C24 C25 H25 117.6 . .
C26 C25 H25 117.6 . .
Rb3 C25 H25 97.8 . .
C27 C26 C25 134.6(12) . .
C27 C26 C38 110.9(12) . .
C25 C26 C38 112.1(12) . .
C27 C26 Rb4 82.3(7) . .
C25 C26 Rb4 102.2(8) . .
C38 C26 Rb4 66.3(7) . .
C27 C26 Rb2 63.0(7) . .
C25 C26 Rb2 136.0(9) . .
C38 C26 Rb2 83.2(8) . .
Rb4 C26 Rb2 121.4(4) . .
C26 C27 C28 125.6(12) . .
C26 C27 Rb2 93.1(8) . .
C28 C27 Rb2 74.0(7) . .
C26 C27 Rb4 73.5(7) . .
C28 C27 Rb4 76.2(7) . .
Rb2 C27 Rb4 130.3(4) . .
C26 C27 H27 117.2 . .
C28 C27 H27 117.2 . .
Rb2 C27 H27 104.0 . .
Rb4 C27 H27 124.8 . .
C27 C28 C29 122.7(12) . .
C27 C28 Rb2 79.2(7) . .
C29 C28 Rb2 89.7(7) . .
C27 C28 Rb4 79.5(7) . .
C29 C28 Rb4 69.6(7) . .
Rb2 C28 Rb4 134.7(4) . .
C27 C28 H28 118.7 . .
C29 C28 H28 118.7 . .
Rb2 C28 H28 101.6 . .
Rb4 C28 H28 123.6 . .
C39 C29 C30 112.9(12) . .
C39 C29 C28 111.0(12) . .
C30 C29 C28 134.8(12) . .
C39 C29 Li3 73.1(9) . .
C30 C29 Li3 60.7(8) . .
C28 C29 Li3 145.6(10) . .
C39 C29 Rb4 69.3(7) . .
C30 C29 Rb4 101.8(8) . .
C28 C29 Rb4 84.4(7) . .
Li3 C29 Rb4 126.5(7) . .
C39 C29 Rb2 85.4(7) . .
C30 C29 Rb2 128.9(9) . .
C28 C29 Rb2 64.2(6) . .
Li3 C29 Rb2 82.7(6) . .
Rb4 C29 Rb2 129.2(4) . .
C29 C30 C31 122.8(12) . .
C29 C30 Li3 86.7(9) . .
C31 C30 Li3 69.5(9) . .
C29 C30 Rb4 56.2(7) . .
C31 C30 Rb4 88.7(8) . .
Li3 C30 Rb4 116.7(8) . .
C29 C30 H30 118.6 . .
C31 C30 H30 118.6 . .
Li3 C30 H30 115.2 . .
Rb4 C30 H30 127.2 . .
C32 C31 C30 122.7(12) . .
C32 C31 Li3 84.6(10) . .
C30 C31 Li3 73.0(9) . .
C32 C31 Rb3 79.2(8) . 1_455
C30 C31 Rb3 146.6(9) . 1_455
Li3 C31 Rb3 85.8(7) . 1_455
C32 C31 H31 118.6 . .
C30 C31 H31 118.6 . .
Li3 C31 H31 113.8 . .
Rb3 C31 H31 47.6 1_455 .
C31 C32 C33 135.6(13) . .
C31 C32 C40 113.6(12) . .
C33 C32 C40 109.4(11) . .
C31 C32 Li3 62.0(8) . .
C33 C32 Li3 141.1(10) . .
C40 C32 Li3 77.2(9) . .
C31 C32 Li2 141.2(11) . .
C33 C32 Li2 60.3(8) . .
C40 C32 Li2 76.1(8) . .
Li3 C32 Li2 85.9(8) . .
C31 C32 Rb3 78.6(8) . 1_455
C33 C32 Rb3 72.1(7) . 1_455
C40 C32 Rb3 145.7(8) . 1_455
Li3 C32 Rb3 81.8(6) . 1_455
Li2 C32 Rb3 75.5(6) . 1_455
C31 C32 Rb4 89.4(7) . .
C33 C32 Rb4 104.9(8) . .
C40 C32 Rb4 57.4(6) . .
Li3 C32 Rb4 110.0(6) . .
Li2 C32 Rb4 123.8(7) . .
Rb3 C32 Rb4 156.8(4) 1_455 .
C32 C33 C34 124.9(12) . .
C32 C33 Li2 86.3(10) . .
C34 C33 Li2 71.7(9) . .
C32 C33 Rb3 84.7(8) . 1_455
C34 C33 Rb3 138.1(8) . 1_455
Li2 C33 Rb3 82.9(7) . 1_455
C32 C33 H33 117.6 . .
C34 C33 H33 117.6 . .
Li2 C33 H33 114.2 . .
Rb3 C33 H33 45.2 1_455 .
C35 C34 C33 122.9(13) . .
C35 C34 Li2 90.2(10) . .
C33 C34 Li2 71.1(9) . .
C35 C34 H34 118.5 . .
C33 C34 H34 118.5 . .
Li2 C34 H34 109.6 . .
C21 C35 C34 136.2(13) . .
C21 C35 C36 112.6(12) . .
C34 C35 C36 110.6(12) . .
C21 C35 Li2 143.7(10) . .
C34 C35 Li2 57.9(8) . .
C36 C35 Li2 74.0(8) . .
C21 C35 Rb1 66.0(7) . .
C34 C35 Rb1 125.9(8) . .
C36 C35 Rb1 84.8(7) . .
Li2 C35 Rb1 79.7(5) . .
C40 C36 C37 108.4(11) . .
C40 C36 C35 124.9(12) . .
C37 C36 C35 123.5(12) . .
C40 C36 Li1 71.2(9) . .
C37 C36 Li1 71.7(9) . .
C35 C36 Li1 139.0(10) . .
C40 C36 Li2 74.3(8) . .
C37 C36 Li2 143.3(9) . .
C35 C36 Li2 74.7(9) . .
Li1 C36 Li2 75.1(8) . .
C40 C36 Rb4 71.5(6) . .
C37 C36 Rb4 73.8(6) . .
C35 C36 Rb4 104.8(7) . .
Li1 C36 Rb4 116.3(7) . .
Li2 C36 Rb4 136.9(6) . .
C40 C36 Rb1 140.3(8) . .
C37 C36 Rb1 80.5(7) . .
C35 C36 Rb1 70.8(7) . .
Li1 C36 Rb1 75.7(7) . .
Li2 C36 Rb1 76.6(5) . .
Rb4 C36 Rb1 145.3(4) . .
C23 C37 C38 126.6(12) . .
C23 C37 C36 123.0(12) . .
C38 C37 C36 106.6(11) . .
C23 C37 Li1 140.2(11) . .
C38 C37 Li1 70.5(9) . .
C36 C37 Li1 71.5(9) . .
C23 C37 Rb4 99.8(8) . .
C38 C37 Rb4 67.7(6) . .
C36 C37 Rb4 81.2(7) . .
Li1 C37 Rb4 119.8(8) . .
C23 C37 Rb1 74.3(7) . .
C38 C37 Rb1 141.5(8) . .
C36 C37 Rb1 76.1(7) . .
Li1 C37 Rb1 74.4(7) . .
Rb4 C37 Rb1 147.4(4) . .
C39 C38 C37 109.0(11) . .
C39 C38 C26 125.2(12) . .
C37 C38 C26 121.4(12) . .
C39 C38 Li1 71.8(9) . .
C37 C38 Li1 72.8(9) . .
C26 C38 Li1 140.5(11) . .
C39 C38 Rb4 74.7(6) . .
C37 C38 Rb4 86.5(7) . .
C26 C38 Rb4 87.7(7) . .
Li1 C38 Rb4 131.5(8) . .
C39 C38 Rb2 76.5(7) . .
C37 C38 Rb2 146.5(8) . .
C26 C38 Rb2 73.3(8) . .
Li1 C38 Rb2 78.2(7) . .
Rb4 C38 Rb2 125.9(4) . .
C38 C39 C29 124.4(11) . .
C38 C39 C40 106.7(11) . .
C29 C39 C40 123.9(12) . .
C38 C39 Li1 71.5(9) . .
C29 C39 Li1 142.1(11) . .
C40 C39 Li1 71.3(9) . .
C38 C39 Li3 144.6(9) . .
C29 C39 Li3 75.6(9) . .
C40 C39 Li3 75.3(9) . .
Li1 C39 Li3 76.1(8) . .
C38 C39 Rb4 78.1(7) . .
C29 C39 Rb4 84.3(7) . .
C40 C39 Rb4 85.3(7) . .
Li1 C39 Rb4 133.6(8) . .
Li3 C39 Rb4 136.6(7) . .
C38 C39 Rb2 80.7(7) . .
C29 C39 Rb2 71.1(7) . .
C40 C39 Rb2 145.0(8) . .
Li1 C39 Rb2 79.3(7) . .
Li3 C39 Rb2 79.6(6) . .
Rb4 C39 Rb2 129.4(4) . .
C36 C40 C39 109.3(11) . .
C36 C40 C32 125.9(12) . .
C39 C40 C32 122.5(12) . .
C36 C40 Li1 73.2(9) . .
C39 C40 Li1 71.6(9) . .
C32 C40 Li1 135.3(11) . .
C36 C40 Li3 145.7(10) . .
C39 C40 Li3 73.1(9) . .
C32 C40 Li3 70.4(9) . .
Li1 C40 Li3 75.6(8) . .
C36 C40 Li2 75.9(9) . .
C39 C40 Li2 143.4(10) . .
C32 C40 Li2 72.1(8) . .
Li1 C40 Li2 75.9(8) . .
Li3 C40 Li2 83.1(8) . .
C36 C40 Rb4 84.3(7) . .
C39 C40 Rb4 68.2(6) . .
C32 C40 Rb4 100.1(7) . .
Li1 C40 Rb4 123.3(8) . .
Li3 C40 Rb4 125.5(6) . .
Li2 C40 Rb4 147.0(7) . .
O1 C41 H41A 109.5 . .
O1 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
O1 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
O1 C42 C43 110.5(13) . .
O1 C42 H42A 109.5 . .
C43 C42 H42A 109.5 . .
O1 C42 H42B 109.5 . .
C43 C42 H42B 109.5 . .
H42A C42 H42B 108.1 . .
O2 C43 C42 109.0(13) . .
O2 C43 H43A 109.9 . .
C42 C43 H43A 109.9 . .
O2 C43 H43B 109.9 . .
C42 C43 H43B 109.9 . .
H43A C43 H43B 108.3 . .
O2 C44 C45 109.2(13) . .
O2 C44 H44A 109.8 . .
C45 C44 H44A 109.8 . .
O2 C44 H44B 109.8 . .
C45 C44 H44B 109.8 . .
H44A C44 H44B 108.3 . .
O3 C45 C44 114.0(13) . .
O3 C45 H45A 108.8 . .
C44 C45 H45A 108.8 . .
O3 C45 H45B 108.8 . .
C44 C45 H45B 108.8 . .
H45A C45 H45B 107.6 . .
O3 C46 H46A 109.5 . .
O3 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
O3 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
O4 C47 H47A 109.5 . .
O4 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
O4 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
O4 C48 C49 109.6(12) . .
O4 C48 H48A 109.8 . .
C49 C48 H48A 109.8 . .
O4 C48 H48B 109.8 . .
C49 C48 H48B 109.8 . .
H48A C48 H48B 108.2 . .
O5 C49 C48 107.9(12) . .
O5 C49 H49A 110.1 . .
C48 C49 H49A 110.1 . .
O5 C49 H49B 110.1 . .
C48 C49 H49B 110.1 . .
H49A C49 H49B 108.4 . .
O5 C50 C51 109.4(12) . .
O5 C50 H50A 109.8 . .
C51 C50 H50A 109.8 . .
O5 C50 H50B 109.8 . .
C51 C50 H50B 109.8 . .
H50A C50 H50B 108.3 . .
O6 C51 C50 108.2(11) . .
O6 C51 H51A 110.1 . .
C50 C51 H51A 110.1 . .
O6 C51 H51B 110.1 . .
C50 C51 H51B 110.1 . .
H51A C51 H51B 108.4 . .
O6 C52 H52A 109.5 . .
O6 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
O6 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
O7 C53 H53A 109.5 . .
O7 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
O7 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
O7 C54 C55 110.4(14) . .
O7 C54 H54A 109.6 . .
C55 C54 H54A 109.6 . .
O7 C54 H54B 109.6 . .
C55 C54 H54B 109.6 . .
H54A C54 H54B 108.1 . .
O8 C55 C54 108.7(12) . .
O8 C55 H55A 109.9 . .
C54 C55 H55A 109.9 . .
O8 C55 H55B 109.9 . .
C54 C55 H55B 109.9 . .
H55A C55 H55B 108.3 . .
O8 C56 C57 110.6(11) . .
O8 C56 H56A 109.5 . .
C57 C56 H56A 109.5 . .
O8 C56 H56B 109.5 . .
C57 C56 H56B 109.5 . .
H56A C56 H56B 108.1 . .
O9 C57 C56 108.6(11) . .
O9 C57 H57A 110.0 . .
C56 C57 H57A 110.0 . .
O9 C57 H57B 110.0 . .
C56 C57 H57B 110.0 . .
H57A C57 H57B 108.3 . .
O9 C58 H58A 109.5 . .
O9 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
O9 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
O10 C59 C63 113.6(11) . 2_565
O10 C59 Rb5 55.8(6) . 2_565
C63 C59 Rb5 87.3(8) 2_565 2_565
O10 C59 H59A 108.9 . .
C63 C59 H59A 108.9 2_565 .
Rb5 C59 H59A 162.1 2_565 .
O10 C59 H59B 108.9 . .
C63 C59 H59B 108.9 2_565 .
Rb5 C59 H59B 72.8 2_565 .
H59A C59 H59B 107.7 . .
O10 C60 C61 108.4(12) . .
O10 C60 H60A 110.0 . .
C61 C60 H60A 110.0 . .
O10 C60 H60B 110.0 . .
C61 C60 H60B 110.0 . .
H60A C60 H60B 108.4 . .
O11 C61 C60 109.1(13) . .
O11 C61 H61A 109.9 . .
C60 C61 H61A 109.9 . .
O11 C61 H61B 109.9 . .
C60 C61 H61B 109.9 . .
H61A C61 H61B 108.3 . .
O11 C62 H62A 109.5 . .
O11 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
O11 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
O12 C63 C59 109.7(11) . 2_565
O12 C63 H63A 109.7 . .
C59 C63 H63A 109.7 2_565 .
O12 C63 H63B 109.7 . .
C59 C63 H63B 109.7 2_565 .
H63A C63 H63B 108.2 . .
O12 C64 H64A 109.5 . .
O12 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
O12 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C41 O1 C42 113.3(14) . .
C41 O1 Rb1 103.9(9) . .
C42 O1 Rb1 110.8(9) . .
C44 O2 C43 113.9(12) . .
C44 O2 Rb1 119.7(8) . .
C43 O2 Rb1 118.3(8) . .
C46 O3 C45 111.4(11) . .
C46 O3 Rb1 106.3(8) . .
C45 O3 Rb1 111.4(8) . .
C46 O3 Rb3 114.4(8) . .
C45 O3 Rb3 120.5(8) . .
Rb1 O3 Rb3 90.0(2) . .
C47 O4 C48 111.9(12) . .
C47 O4 Rb2 100.8(10) . .
C48 O4 Rb2 111.8(8) . .
C49 O5 C50 112.7(11) . .
C49 O5 Rb2 116.2(8) . .
C50 O5 Rb2 115.8(8) . .
C52 O6 C51 111.5(11) . .
C52 O6 Rb2 105.2(9) . .
C51 O6 Rb2 112.7(8) . .
C54 O7 C53 113.6(13) . .
C54 O7 Rb4 108.8(9) . .
C53 O7 Rb4 114.7(9) . .
C56 O8 C55 112.9(11) . .
C56 O8 Rb4 120.0(8) . .
C55 O8 Rb4 118.8(8) . .
C57 O9 C58 110.9(10) . .
C57 O9 Rb4 125.0(7) . 2_576
C58 O9 Rb4 91.1(7) . 2_576
C57 O9 Rb4 105.5(7) . .
C58 O9 Rb4 97.7(7) . .
Rb4 O9 Rb4 121.1(3) 2_576 .
C60 O10 C59 114.7(11) . .
C60 O10 Rb5 130.9(8) . 2_565
C59 O10 Rb5 100.4(7) . 2_565
C60 O10 Rb5 100.4(8) . .
C59 O10 Rb5 86.4(7) . .
Rb5 O10 Rb5 115.7(3) 2_565 .
C61 O11 C62 114.7(14) . .
C61 O11 Rb5 118.2(8) . .
C62 O11 Rb5 120.7(11) . .
C63 O12 C64 111.5(11) . .
C63 O12 Rb5 119.4(8) . .
C64 O12 Rb5 128.7(8) . .
C68 O13 C67 107(2) . .
C67 C66 C65 101(3) . .
C67 C66 H66A 111.5 . .
C65 C66 H66A 111.5 . .
C67 C66 H66B 111.5 . .
C65 C66 H66B 111.5 . .
H66A C66 H66B 109.3 . .
C68 C65 C66 131(4) . .
C68 C65 H65A 104.6 . .
C66 C65 H65A 104.6 . .
C68 C65 H65B 104.6 . .
C66 C65 H65B 104.6 . .
H65A C65 H65B 105.7 . .
C66 C67 O13 104(3) . .
C66 C67 H67A 110.9 . .
O13 C67 H67A 110.9 . .
C66 C67 H67B 110.9 . .
O13 C67 H67B 110.9 . .
H67A C67 H67B 109.0 . .
C65 C68 O13 93(3) . .
C65 C68 H68A 113.1 . .
O13 C68 H68A 113.1 . .
C65 C68 H68B 113.1 . .
O13 C68 H68B 113.1 . .
H68A C68 H68B 110.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rb1 O3 2.860(10) .
Rb1 O2 2.901(10) .
Rb1 O1 2.946(10) .
Rb1 C1 3.017(13) .
Rb1 C21 3.031(13) .
Rb1 C2 3.115(14) .
Rb1 C22 3.116(13) .
Rb1 C15 3.258(13) .
Rb1 C35 3.318(12) .
Rb1 C16 3.428(12) .
Rb1 C3 3.435(14) .
Rb1 C23 3.453(14) .
Rb2 O4 2.853(10) .
Rb2 O6 2.944(9) .
Rb2 O5 3.013(9) .
Rb2 C28 3.025(12) .
Rb2 C8 3.038(13) .
Rb2 C7 3.073(13) .
Rb2 C27 3.091(13) .
Rb2 C29 3.360(13) .
Rb2 C9 3.385(12) .
Rb2 C6 3.431(13) .
Rb2 C26 3.465(14) .
Rb3 O3 3.120(9) .
Rb3 C4 3.280(12) .
Rb3 C24 3.330(13) .
Rb3 C33 3.490(13) 1_655
Rb4 O8 2.978(9) .
Rb4 O9 2.992(9) 2_576
Rb4 O7 3.010(10) .
Rb4 C38 3.012(12) .
Rb4 O9 3.060(9) .
Rb4 C29 3.159(13) .
Rb4 C40 3.187(11) .
Rb4 C37 3.250(12) .
Rb4 C26 3.287(13) .
Rb4 C36 3.345(11) .
Rb4 C58 3.349(14) 2_576
Rb5 O12 2.846(9) .
Rb5 O11 2.933(12) .
Rb5 O10 2.957(9) 2_565
Rb5 C17 2.978(12) .
Rb5 O10 3.009(9) .
Rb5 C18 3.043(11) .
Rb5 C3 3.044(13) .
Rb5 C6 3.179(12) .
Rb5 C4 3.222(13) .
Rb5 C16 3.293(11) .
Rb5 C5 3.314(12) .
Li1 C38 2.24(3) .
Li1 C40 2.24(3) .
Li1 C39 2.24(3) .
Li1 C17 2.26(3) .
Li1 C36 2.26(3) .
Li1 C37 2.27(3) .
Li1 C18 2.29(3) .
Li1 C16 2.29(3) .
Li1 C20 2.31(3) .
Li1 C19 2.33(3) .
Li1 Li3 3.00(3) .
Li1 Li2 3.04(3) .
Li2 C13 2.25(3) .
Li2 C33 2.28(2) .
Li2 C34 2.29(3) .
Li2 C14 2.34(2) .
Li2 C12 2.58(3) .
Li2 C32 2.62(2) .
Li2 C40 2.67(2) .
Li2 C20 2.67(3) .
Li2 C36 2.69(2) .
Li2 C35 2.70(3) .
Li2 C16 2.72(3) .
Li2 C15 2.78(3) .
Li3 C11 2.25(2) .
Li3 C10 2.25(3) .
Li3 C31 2.26(2) .
Li3 C30 2.30(2) .
Li3 C32 2.55(3) .
Li3 C39 2.61(3) .
Li3 C9 2.61(3) .
Li3 C12 2.63(2) .
Li3 C40 2.63(3) .
Li3 C29 2.64(3) .
Li3 C19 2.66(2) .
Li3 C20 2.69(2) .
C1 C2 1.41(2) .
C1 C15 1.427(19) .
C1 H1 0.9500 .
C2 C3 1.422(19) .
C2 H2 0.9500 .
C3 C4 1.424(19) .
C3 C17 1.464(17) .
C4 C5 1.42(2) .
C4 H4 0.9500 .
C5 C6 1.443(19) .
C5 H5 0.9500 .
C6 C7 1.395(19) .
C6 C18 1.452(18) .
C7 C8 1.454(19) .
C7 H7 0.9500 .
C8 C9 1.446(18) .
C8 H8 0.9500 .
C9 C19 1.412(17) .
C9 C10 1.432(18) .
C10 C11 1.444(19) .
C10 H10 0.9500 .
C11 C12 1.423(18) .
C11 H11 0.9500 .
C12 C20 1.415(17) .
C12 C13 1.440(18) .
C13 C14 1.451(19) .
C13 H13 0.9500 .
C14 C15 1.422(19) .
C14 H14 0.9500 .
C15 C16 1.455(18) .
C16 C17 1.387(17) .
C16 C20 1.408(16) .
C17 C18 1.399(18) .
C18 C19 1.410(16) .
C19 C20 1.430(16) .
C21 C35 1.405(19) .
C21 C22 1.447(19) .
C21 H21 0.9500 .
C22 C23 1.430(19) .
C22 H22 0.9500 .
C23 C37 1.415(17) .
C23 C24 1.455(18) .
C24 C25 1.418(19) .
C24 H24 0.9500 .
C25 C26 1.441(19) .
C25 H25 0.9500 .
C26 C27 1.405(19) .
C26 C38 1.441(17) .
C27 C28 1.421(19) .
C27 H27 0.9500 .
C28 C29 1.481(17) .
C28 H28 0.9500 .
C29 C39 1.415(17) .
C29 C30 1.424(19) .
C30 C31 1.465(19) .
C30 H30 0.9500 .
C31 C32 1.408(18) .
C31 H31 0.9500 .
C32 C33 1.444(18) .
C32 C40 1.446(18) .
C33 C34 1.455(19) .
C33 H33 0.9500 .
C34 C35 1.427(19) .
C34 H34 0.9500 .
C35 C36 1.453(18) .
C36 C40 1.379(17) .
C36 C37 1.434(17) .
C37 C38 1.418(18) .
C38 C39 1.411(17) .
C39 C40 1.426(17) .
C41 O1 1.397(19) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 O1 1.411(17) .
C42 C43 1.49(2) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 O2 1.432(17) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 O2 1.415(17) .
C44 C45 1.49(2) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 O3 1.437(16) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 O3 1.417(19) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 O4 1.339(18) .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 O4 1.426(16) .
C48 C49 1.49(2) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 O5 1.418(17) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 O5 1.421(17) .
C50 C51 1.49(2) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 O6 1.420(15) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 O6 1.414(17) .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 O7 1.402(17) .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 O7 1.39(2) .
C54 C55 1.47(2) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 O8 1.447(17) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 O8 1.404(16) .
C56 C57 1.484(19) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C57 O9 1.429(15) .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C58 O9 1.447(15) .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 O10 1.442(15) .
C59 C63 1.497(19) 2_565
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C60 O10 1.428(16) .
C60 C61 1.46(2) .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C61 O11 1.410(18) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 O11 1.416(19) .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 O12 1.421(16) .
C63 C59 1.497(19) 2_565
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 O12 1.426(16) .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
O9 Rb4 2.992(9) 2_576
O10 Rb5 2.957(9) 2_565
O13 C68 1.51(4) .
O13 C67 1.51(4) .
C66 C67 1.31(4) .
C66 C65 1.33(4) .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C65 C68 1.20(4) .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C67 H67A 0.9900 .
C67 H67B 0.9900 .
C68 H68A 0.9900 .
C68 H68B 0.9900 .
