#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/84/1518448.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_1518448
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         'C60 H60 Li4 O5 Rb4'
_chemical_formula_sum            'C60 H60 Li4 O5 Rb4'
_chemical_formula_weight         1230.72
_chemical_name_systematic
; 
  bis(m6-h1:h5:h6:h6:h6:h6-Corannulene)-
-(tetrahydrofuran-O,O)-bis(tetrahydrofuran-O,O,O)-
-tetra-lithium-tetra-rubidium 

;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.166(7)
_cell_length_b                   13.519(7)
_cell_length_c                   25.901(13)
_cell_measurement_reflns_used    1506
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.28
_cell_measurement_theta_min      2.84
_cell_volume                     4960(4)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1667
_diffrn_reflns_av_sigmaI/netI    0.1038
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            17450
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    3.975
_exptl_absorpt_correction_T_max  0.8900
_exptl_absorpt_correction_T_min  0.6469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS  (Bruker-AXS, 2003)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.624
_refine_diff_density_min         -1.396
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         2347
_refine_ls_number_restraints     142
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.1516
_refine_ls_R_factor_gt           0.0846
_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)+(0.0879P)²+114.3836P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1934
_refine_ls_wR_factor_ref         0.2331
_reflns_number_gt                1372
_reflns_number_total             2347
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c4sc03485f2.cif
_cod_data_source_block           Li4Rb2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_sg_symbol_Hall     '-C 2c 2     '
_cod_original_sg_symbol_H-M      'C m c m     '
_cod_database_code               1518448
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Rb1 Rb 0.5000 0.11745(12) 0.43377(5) 0.0359(5) Uani 1 2 d S .
Rb2 Rb 0.28842(13) 0.29806(14) 0.2500 0.0501(6) Uani 1 2 d S .
Li1 Li 0.3679(19) 0.007(2) 0.2500 0.038(7) Uani 1 2 d S .
Li2 Li 0.5000 0.167(3) 0.2500 0.034(9) Uani 1 4 d S .
Li3 Li 0.5000 -0.159(3) 0.2500 0.058(13) Uani 1 4 d S .
C1 C 0.4527(6) 0.3590(11) 0.3773(6) 0.074(4) Uani 1 1 d DU .
H1 H 0.4227 0.4159 0.3912 0.089 Uiso 1 1 calc R .
C2 C 0.3918(11) 0.2813(10) 0.3584(5) 0.056(3) Uani 1 1 d U .
C3 C 0.3003(11) 0.2419(11) 0.3662(5) 0.063(3) Uani 1 1 d U .
H3 H 0.2559 0.2848 0.3821 0.076 Uiso 1 1 calc R .
C4 C 0.2684(10) 0.1508(11) 0.3537(5) 0.065(3) Uani 1 1 d U .
H4 H 0.2036 0.1362 0.3592 0.077 Uiso 1 1 calc R .
C5 C 0.3275(8) 0.0756(10) 0.3328(4) 0.042(2) Uani 1 1 d U .
C6 C 0.3240(9) -0.0294(10) 0.3298(5) 0.050(3) Uani 1 1 d U .
H6 H 0.2643 -0.0610 0.3326 0.060 Uiso 1 1 calc R .
C7 C 0.4060(9) -0.0896(9) 0.3227(4) 0.047(3) Uani 1 1 d U .
H7 H 0.3969 -0.1590 0.3199 0.056 Uiso 1 1 calc R .
C8 C 0.5000 -0.0533(11) 0.3195(5) 0.032(3) Uani 1 2 d SU .
C9 C 0.5000 0.0531(10) 0.3155(5) 0.017(3) Uani 1 2 d SU .
C10 C 0.4211(7) 0.1121(8) 0.3215(4) 0.025(2) Uani 1 1 d U .
C11 C 0.4501(8) 0.2092(7) 0.3308(3) 0.031(3) Uani 1 1 d . .
O1 O 0.5000 -0.3025(12) 0.2500 0.062(6) Uani 1 4 d S .
O2 O 0.5000 0.2369(8) 0.5225(4) 0.046(3) Uani 1 2 d S .
O3 O 0.3725(7) 0.0000 0.5000 0.031(2) Uani 1 2 d S .
C12 C 0.5805(13) -0.3625(13) 0.2500 0.045(5) Uani 1 2 d S .
H12A H 0.6192 -0.3487 0.2810 0.054 Uiso 0.50 1 calc PR .
H12B H 0.6192 -0.3487 0.2190 0.054 Uiso 0.50 1 calc PR .
C13 C 0.5508(14) -0.4646(15) 0.2500 0.075(7) Uani 1 2 d S .
H13A H 0.5751 -0.4989 0.2190 0.090 Uiso 0.50 1 calc PR .
H13B H 0.5751 -0.4989 0.2810 0.090 Uiso 0.50 1 calc PR .
C14 C 0.428(2) 0.3166(16) 0.5172(9) 0.056(8) Uani 0.50 1 d P 1
H14A H 0.4255 0.3404 0.4810 0.067 Uiso 0.50 1 calc PR 1
H14B H 0.3650 0.2918 0.5271 0.067 Uiso 0.50 1 calc PR 1
C15 C 0.458(2) 0.3971(16) 0.5521(9) 0.054(8) Uani 0.50 1 d P 1
H15A H 0.4037 0.4378 0.5633 0.065 Uiso 0.50 1 calc PR 1
H15B H 0.5058 0.4403 0.5356 0.065 Uiso 0.50 1 calc PR 1
C16 C 0.5000 0.3391(12) 0.5969(6) 0.036(4) Uani 1 2 d S 1
H16A H 0.5699 0.3392 0.5980 0.043 Uiso 0.50 1 calc PR 1
H16B H 0.4727 0.3558 0.6310 0.043 Uiso 0.50 1 calc PR 1
C17 C 0.4572(16) 0.2482(16) 0.5718(8) 0.041(6) Uani 0.50 1 d P 1
H17A H 0.4692 0.1890 0.5933 0.049 Uiso 0.50 1 calc PR 1
H17B H 0.3881 0.2566 0.5680 0.049 Uiso 0.50 1 calc PR 1
C18 C 0.3123(8) 0.0576(10) 0.5325(4) 0.046(3) Uani 1 1 d . -1
H18A H 0.3497 0.1066 0.5522 0.056 Uiso 1 1 calc R -1
H18B H 0.2786 0.0144 0.5573 0.056 Uiso 1 1 calc R -1
C19 C 0.2442(15) 0.1082(15) 0.4983(7) 0.028(5) Uani 0.50 1 d P -1
H19A H 0.2739 0.1630 0.4788 0.034 Uiso 0.50 1 calc PR -1
H19B H 0.1888 0.1332 0.5176 0.034 Uiso 0.50 1 calc PR -1
C20 C 0.2195(14) 0.0226(16) 0.4642(7) 0.030(5) Uani 0.50 1 d P -1
H20A H 0.2480 0.0181 0.4294 0.036 Uiso 0.50 1 calc PR -1
H20B H 0.1593 -0.0129 0.4698 0.036 Uiso 0.50 1 calc PR -1
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
O2 Rb1 O3 80.44(19) . 9_656
O2 Rb1 O3 80.44(19) . .
O3 Rb1 O3 75.4(3) 9_656 .
O2 Rb1 C11 119.1(3) . 12_655
O3 Rb1 C11 126.1(3) 9_656 12_655
O3 Rb1 C11 151.1(2) . 12_655
O2 Rb1 C11 119.1(3) . .
O3 Rb1 C11 151.1(2) 9_656 .
O3 Rb1 C11 126.1(3) . .
C11 Rb1 C11 27.0(4) 12_655 .
O2 Rb1 C10 141.0(3) . 12_655
O3 Rb1 C10 108.0(2) 9_656 12_655
O3 Rb1 C10 138.48(19) . 12_655
C11 Rb1 C10 26.2(3) 12_655 12_655
C11 Rb1 C10 43.2(3) . 12_655
O2 Rb1 C10 141.0(3) . .
O3 Rb1 C10 138.48(19) 9_656 .
O3 Rb1 C10 108.0(2) . .
C11 Rb1 C10 43.2(3) 12_655 .
C11 Rb1 C10 26.2(3) . .
C10 Rb1 C10 42.1(4) 12_655 .
O2 Rb1 C9 160.7(3) . .
O3 Rb1 C9 114.32(18) 9_656 .
O3 Rb1 C9 114.32(19) . .
C11 Rb1 C9 42.6(3) 12_655 .
C11 Rb1 C9 42.6(3) . .
C10 Rb1 C9 25.3(2) 12_655 .
C10 Rb1 C9 25.3(2) . .
O2 Rb1 C2 95.6(3) . .
O3 Rb1 C2 168.6(3) 9_656 .
O3 Rb1 C2 114.6(3) . .
C11 Rb1 C2 47.0(3) 12_655 .
C11 Rb1 C2 26.1(3) . .
C10 Rb1 C2 68.5(3) 12_655 .
C10 Rb1 C2 45.8(3) . .
C9 Rb1 C2 67.5(3) . .
O2 Rb1 C2 95.6(3) . 12_655
O3 Rb1 C2 114.6(3) 9_656 12_655
O3 Rb1 C2 168.6(3) . 12_655
C11 Rb1 C2 26.1(3) 12_655 12_655
C11 Rb1 C2 47.0(3) . 12_655
C10 Rb1 C2 45.8(3) 12_655 12_655
C10 Rb1 C2 68.5(3) . 12_655
C9 Rb1 C2 67.5(3) . 12_655
C2 Rb1 C2 54.9(5) . 12_655
O2 Rb1 C14 22.9(4) . 12_655
O3 Rb1 C14 83.1(5) 9_656 12_655
O3 Rb1 C14 103.1(4) . 12_655
C11 Rb1 C14 99.0(4) 12_655 12_655
C11 Rb1 C14 106.8(5) . 12_655
C10 Rb1 C14 118.4(4) 12_655 12_655
C10 Rb1 C14 132.8(5) . 12_655
C9 Rb1 C14 141.4(4) . 12_655
C2 Rb1 C14 89.1(5) . 12_655
C2 Rb1 C14 74.0(4) 12_655 12_655
O2 Rb1 C5 132.9(2) . .
O3 Rb1 C5 138.4(2) 9_656 .
O3 Rb1 C5 85.6(2) . .
C11 Rb1 C5 65.5(3) 12_655 .
C11 Rb1 C5 43.1(3) . .
C10 Rb1 C5 64.2(3) 12_655 .
C10 Rb1 C5 23.2(3) . .
C9 Rb1 C5 42.53(19) . .
C2 Rb1 C5 50.9(3) . .
C2 Rb1 C5 89.5(3) 12_655 .
C14 Rb1 C5 137.8(5) 12_655 .
C3 Rb2 C3 151.0(6) . 10_556
C3 Rb2 C2 144.5(4) . 10_556
C3 Rb2 C2 26.0(4) 10_556 10_556
C3 Rb2 C2 26.0(4) . .
C3 Rb2 C2 144.5(4) 10_556 .
C2 Rb2 C2 124.3(5) 10_556 .
C3 Rb2 C11 42.7(3) . .
C3 Rb2 C11 118.9(3) 10_556 .
C2 Rb2 C11 102.3(3) 10_556 .
C2 Rb2 C11 25.9(3) . .
C3 Rb2 C11 118.9(3) . 10_556
C3 Rb2 C11 42.7(3) 10_556 10_556
C2 Rb2 C11 25.9(3) 10_556 10_556
C2 Rb2 C11 102.3(3) . 10_556
C11 Rb2 C11 77.9(3) . 10_556
C3 Rb2 C4 23.7(4) . .
C3 Rb2 C4 129.4(4) 10_556 .
C2 Rb2 C4 134.8(3) 10_556 .
C2 Rb2 C4 44.6(4) . .
C11 Rb2 C4 48.7(3) . .
C11 Rb2 C4 110.3(3) 10_556 .
C3 Rb2 C4 129.4(4) . 10_556
C3 Rb2 C4 23.7(4) 10_556 10_556
C2 Rb2 C4 44.6(4) 10_556 10_556
C2 Rb2 C4 134.8(3) . 10_556
C11 Rb2 C4 110.3(3) . 10_556
C11 Rb2 C4 48.7(3) 10_556 10_556
C4 Rb2 C4 106.4(5) . 10_556
C3 Rb2 Li2 80.2(3) . .
C3 Rb2 Li2 80.2(3) 10_556 .
C2 Rb2 Li2 64.3(3) 10_556 .
C2 Rb2 Li2 64.3(3) . .
C11 Rb2 Li2 39.06(17) . .
C11 Rb2 Li2 39.06(17) 10_556 .
C4 Rb2 Li2 76.8(4) . .
C4 Rb2 Li2 76.8(4) 10_556 .
C3 Rb2 C6 67.4(3) . 16
C3 Rb2 C6 139.4(3) 10_556 16
C2 Rb2 C6 141.2(3) 10_556 16
C2 Rb2 C6 74.7(3) . 16
C11 Rb2 C6 100.5(3) . 16
C11 Rb2 C6 157.7(3) 10_556 16
C4 Rb2 C6 83.4(3) . 16
C4 Rb2 C6 146.1(3) 10_556 16
Li2 Rb2 C6 137.0(3) . 16
C3 Rb2 C6 139.4(3) . 7
C3 Rb2 C6 67.4(3) 10_556 7
C2 Rb2 C6 74.7(3) 10_556 7
C2 Rb2 C6 141.2(3) . 7
C11 Rb2 C6 157.7(3) . 7
C11 Rb2 C6 100.5(3) 10_556 7
C4 Rb2 C6 146.1(3) . 7
C4 Rb2 C6 83.4(3) 10_556 7
Li2 Rb2 C6 137.0(3) . 7
C6 Rb2 C6 72.4(4) 16 7
C3 Rb2 Li1 103.0(3) . 7
C3 Rb2 Li1 103.0(3) 10_556 7
C2 Rb2 Li1 109.9(3) 10_556 7
C2 Rb2 Li1 109.9(3) . 7
C11 Rb2 Li1 135.1(3) . 7
C11 Rb2 Li1 135.1(3) 10_556 7
C4 Rb2 Li1 114.5(3) . 7
C4 Rb2 Li1 114.5(3) 10_556 7
Li2 Rb2 Li1 158.7(7) . 7
C6 Rb2 Li1 36.3(2) 16 7
C6 Rb2 Li1 36.3(2) 7 7
C6 Li1 C6 137.9(14) 10_556 .
C6 Li1 C7 36.3(5) 10_556 10_556
C6 Li1 C7 133.4(14) . 10_556
C6 Li1 C7 133.4(14) 10_556 .
C6 Li1 C7 36.3(5) . .
C7 Li1 C7 106.1(13) 10_556 .
C6 Li1 C5 35.6(5) 10_556 10_556
C6 Li1 C5 148.3(14) . 10_556
C7 Li1 C5 63.6(4) 10_556 10_556
C7 Li1 C5 168.9(13) . 10_556
C6 Li1 C5 148.3(14) 10_556 .
C6 Li1 C5 35.6(5) . .
C7 Li1 C5 168.9(13) 10_556 .
C7 Li1 C5 63.6(4) . .
C5 Li1 C5 126.2(13) 10_556 .
C6 Li1 C10 157.0(13) 10_556 .
C6 Li1 C10 60.7(4) . .
C7 Li1 C10 148.8(13) 10_556 .
C7 Li1 C10 69.3(4) . .
C5 Li1 C10 121.6(12) 10_556 .
C5 Li1 C10 34.6(4) . .
C6 Li1 C10 60.7(4) 10_556 10_556
C6 Li1 C10 157.0(13) . 10_556
C7 Li1 C10 69.3(4) 10_556 10_556
C7 Li1 C10 148.8(13) . 10_556
C5 Li1 C10 34.6(4) 10_556 10_556
C5 Li1 C10 121.6(12) . 10_556
C10 Li1 C10 98.2(11) . 10_556
C6 Li1 C9 69.3(5) 10_556 10_556
C6 Li1 C9 149.8(11) . 10_556
C7 Li1 C9 56.4(5) 10_556 10_556
C7 Li1 C9 119.3(11) . 10_556
C5 Li1 C9 59.8(5) 10_556 10_556
C5 Li1 C9 131.4(12) . 10_556
C10 Li1 C9 97.7(10) . 10_556
C10 Li1 C9 31.6(4) 10_556 10_556
C6 Li1 C9 149.8(11) 10_556 .
C6 Li1 C9 69.3(5) . .
C7 Li1 C9 119.3(11) 10_556 .
C7 Li1 C9 56.4(5) . .
C5 Li1 C9 131.4(12) 10_556 .
C5 Li1 C9 59.8(5) . .
C10 Li1 C9 31.6(4) . .
C10 Li1 C9 97.7(10) 10_556 .
C9 Li1 C9 81.4(9) 10_556 .
C6 Li1 C8 60.6(5) 10_556 10_556
C6 Li1 C8 138.0(13) . 10_556
C7 Li1 C8 31.5(5) 10_556 10_556
C7 Li1 C8 101.8(11) . 10_556
C5 Li1 C8 71.9(5) 10_556 10_556
C5 Li1 C8 150.3(11) . 10_556
C10 Li1 C8 117.5(11) . 10_556
C10 Li1 C8 57.5(5) 10_556 10_556
C9 Li1 C8 31.3(5) 10_556 10_556
C9 Li1 C8 90.5(9) . 10_556
C6 Li1 C8 138.0(13) 10_556 .
C6 Li1 C8 60.6(5) . .
C7 Li1 C8 101.8(11) 10_556 .
C7 Li1 C8 31.5(5) . .
C5 Li1 C8 150.3(11) 10_556 .
C5 Li1 C8 71.9(5) . .
C10 Li1 C8 57.5(5) . .
C10 Li1 C8 117.5(11) 10_556 .
C9 Li1 C8 90.5(9) 10_556 .
C9 Li1 C8 31.3(5) . .
C8 Li1 C8 82.8(9) 10_556 .
C11 Li2 C11 151.1(19) 12_655 10_556
C11 Li2 C11 133.1(12) 12_655 3_655
C11 Li2 C11 36.1(6) 10_556 3_655
C11 Li2 C11 36.1(6) 12_655 .
C11 Li2 C11 133.1(12) 10_556 .
C11 Li2 C11 151.1(19) 3_655 .
C11 Li2 C10 59.3(4) 12_655 .
C11 Li2 C10 132.3(4) 10_556 .
C11 Li2 C10 167.3(7) 3_655 .
C11 Li2 C10 35.6(3) . .
C11 Li2 C10 167.3(7) 12_655 10_556
C11 Li2 C10 35.6(3) 10_556 10_556
C11 Li2 C10 59.3(4) 3_655 10_556
C11 Li2 C10 132.3(4) . 10_556
C10 Li2 C10 108.1(10) . 10_556
C11 Li2 C10 35.6(3) 12_655 12_655
C11 Li2 C10 167.3(7) 10_556 12_655
C11 Li2 C10 132.3(4) 3_655 12_655
C11 Li2 C10 59.3(4) . 12_655
C10 Li2 C10 58.5(6) . 12_655
C10 Li2 C10 142.1(18) 10_556 12_655
C11 Li2 C10 132.3(4) 12_655 3_655
C11 Li2 C10 59.3(4) 10_556 3_655
C11 Li2 C10 35.6(3) 3_655 3_655
C11 Li2 C10 167.3(7) . 3_655
C10 Li2 C10 142.1(18) . 3_655
C10 Li2 C10 58.5(6) 10_556 3_655
C10 Li2 C10 108.1(10) 12_655 3_655
C11 Li2 C9 147.9(14) 12_655 10_556
C11 Li2 C9 59.2(4) 10_556 10_556
C11 Li2 C9 59.2(4) 3_655 10_556
C11 Li2 C9 147.9(14) . 10_556
C10 Li2 C9 112.4(14) . 10_556
C10 Li2 C9 35.1(4) 10_556 10_556
C10 Li2 C9 112.4(14) 12_655 10_556
C10 Li2 C9 35.1(4) 3_655 10_556
C11 Li2 C9 59.2(4) 12_655 .
C11 Li2 C9 147.9(14) 10_556 .
C11 Li2 C9 147.9(14) 3_655 .
C11 Li2 C9 59.2(4) . .
C10 Li2 C9 35.1(4) . .
C10 Li2 C9 112.4(14) 10_556 .
C10 Li2 C9 35.1(4) 12_655 .
C10 Li2 C9 112.4(14) 3_655 .
C9 Li2 C9 95.6(15) 10_556 .
C11 Li2 Li1 113.1(7) 12_655 .
C11 Li2 Li1 89.2(6) 10_556 .
C11 Li2 Li1 113.1(7) 3_655 .
C11 Li2 Li1 89.2(6) . .
C10 Li2 Li1 55.6(6) . .
C10 Li2 Li1 55.6(6) 10_556 .
C10 Li2 Li1 94.3(11) 12_655 .
C10 Li2 Li1 94.3(11) 3_655 .
C9 Li2 Li1 59.5(8) 10_556 .
C9 Li2 Li1 59.5(8) . .
C11 Li2 Li1 89.2(6) 12_655 3_655
C11 Li2 Li1 113.1(7) 10_556 3_655
C11 Li2 Li1 89.2(6) 3_655 3_655
C11 Li2 Li1 113.1(7) . 3_655
C10 Li2 Li1 94.3(11) . 3_655
C10 Li2 Li1 94.3(11) 10_556 3_655
C10 Li2 Li1 55.6(6) 12_655 3_655
C10 Li2 Li1 55.6(6) 3_655 3_655
C9 Li2 Li1 59.5(8) 10_556 3_655
C9 Li2 Li1 59.5(8) . 3_655
Li1 Li2 Li1 81.8(15) . 3_655
O1 Li3 C8 128.4(10) . 10_556
O1 Li3 C8 128.4(10) . .
C8 Li3 C8 103(2) 10_556 .
O1 Li3 C7 112.0(10) . 12_655
C8 Li3 C7 111.1(17) 10_556 12_655
C8 Li3 C7 34.3(4) . 12_655
O1 Li3 C7 112.0(10) . 10_556
C8 Li3 C7 34.3(4) 10_556 10_556
C8 Li3 C7 111.1(17) . 10_556
C7 Li3 C7 136(2) 12_655 10_556
O1 Li3 C7 112.0(10) . 3_655
C8 Li3 C7 34.3(4) 10_556 3_655
C8 Li3 C7 111.1(17) . 3_655
C7 Li3 C7 98.3(11) 12_655 3_655
C7 Li3 C7 64.8(8) 10_556 3_655
O1 Li3 C7 112.0(10) . .
C8 Li3 C7 111.1(17) 10_556 .
C8 Li3 C7 34.3(4) . .
C7 Li3 C7 64.8(8) 12_655 .
C7 Li3 C7 98.3(11) 10_556 .
C7 Li3 C7 136(2) 3_655 .
O1 Li3 Li1 140.1(8) . .
C8 Li3 Li1 61.6(9) 10_556 .
C8 Li3 Li1 61.6(9) . .
C7 Li3 Li1 93.2(13) 12_655 .
C7 Li3 Li1 50.9(7) 10_556 .
C7 Li3 Li1 93.2(13) 3_655 .
C7 Li3 Li1 50.9(7) . .
O1 Li3 Li1 140.1(8) . 3_655
C8 Li3 Li1 61.6(9) 10_556 3_655
C8 Li3 Li1 61.6(9) . 3_655
C7 Li3 Li1 50.9(7) 12_655 3_655
C7 Li3 Li1 93.2(13) 10_556 3_655
C7 Li3 Li1 50.9(7) 3_655 3_655
C7 Li3 Li1 93.2(13) . 3_655
Li1 Li3 Li1 79.7(16) . 3_655
O1 Li3 Rb2 81.8(6) . 7_545
C8 Li3 Rb2 95.1(3) 10_556 7_545
C8 Li3 Rb2 95.1(3) . 7_545
C7 Li3 Rb2 125.7(4) 12_655 7_545
C7 Li3 Rb2 61.5(3) 10_556 7_545
C7 Li3 Rb2 125.7(4) 3_655 7_545
C7 Li3 Rb2 61.5(3) . 7_545
Li1 Li3 Rb2 58.3(5) . 7_545
Li1 Li3 Rb2 138.0(13) 3_655 7_545
O1 Li3 Rb2 81.8(6) . 5_545
C8 Li3 Rb2 95.1(3) 10_556 5_545
C8 Li3 Rb2 95.1(3) . 5_545
C7 Li3 Rb2 61.5(3) 12_655 5_545
C7 Li3 Rb2 125.7(4) 10_556 5_545
C7 Li3 Rb2 61.5(3) 3_655 5_545
C7 Li3 Rb2 125.7(4) . 5_545
Li1 Li3 Rb2 138.0(13) . 5_545
Li1 Li3 Rb2 58.3(5) 3_655 5_545
Rb2 Li3 Rb2 163.7(13) 7_545 5_545
C1 C1 C2 126.7(7) 12_655 .
C1 C1 Rb1 79.40(14) 12_655 .
C2 C1 Rb1 66.1(7) . .
C1 C1 H1 116.7 12_655 .
C2 C1 H1 116.7 . .
Rb1 C1 H1 131.1 . .
C3 C2 C1 140.5(13) . .
C3 C2 C11 109.6(12) . .
C1 C2 C11 108.2(12) . .
C3 C2 Rb2 74.4(8) . .
C1 C2 Rb2 121.6(9) . .
C11 C2 Rb2 82.9(7) . .
C3 C2 Rb1 95.0(8) . .
C1 C2 Rb1 90.5(8) . .
C11 C2 Rb1 65.4(6) . .
Rb2 C2 Rb1 141.2(4) . .
C4 C3 C2 127.9(14) . .
C4 C3 Rb2 88.5(9) . .
C2 C3 Rb2 79.6(8) . .
C4 C3 Rb1 87.4(9) . .
C2 C3 Rb1 62.7(7) . .
Rb2 C3 Rb1 127.3(4) . .
C4 C3 H3 116.0 . .
C2 C3 H3 116.0 . .
Rb2 C3 H3 103.6 . .
Rb1 C3 H3 125.0 . .
C3 C4 C5 123.0(14) . .
C3 C4 Rb2 67.8(8) . .
C5 C4 Rb2 93.9(8) . .
C3 C4 H4 118.5 . .
C5 C4 H4 118.5 . .
Rb2 C4 H4 108.9 . .
C6 C5 C4 135.4(12) . .
C6 C5 C10 111.2(11) . .
C4 C5 C10 111.9(12) . .
C6 C5 Li1 64.8(9) . .
C4 C5 Li1 139.0(11) . .
C10 C5 Li1 74.5(9) . .
C6 C5 Rb1 102.7(8) . .
C4 C5 Rb1 90.6(8) . .
C10 C5 Rb1 58.2(5) . .
Li1 C5 Rb1 122.9(7) . .
C6 C5 Rb2 140.0(8) . .
C4 C5 Rb2 63.7(7) . .
C10 C5 Rb2 75.3(6) . .
Li1 C5 Rb2 80.4(7) . .
Rb1 C5 Rb2 112.9(3) . .
C5 C6 C7 123.1(11) . .
C5 C6 Li1 79.6(10) . .
C7 C6 Li1 77.2(10) . .
C5 C6 Rb2 135.6(8) . 7_545
C7 C6 Rb2 85.1(7) . 7_545
Li1 C6 Rb2 74.1(7) . 7_545
C5 C6 H6 118.4 . .
C7 C6 H6 118.4 . .
Li1 C6 H6 115.0 . .
Rb2 C6 H6 48.7 7_545 .
C8 C7 C6 124.9(12) . .
C8 C7 Li1 88.6(10) . .
C6 C7 Li1 66.5(9) . .
C8 C7 Li3 65.4(10) . .
C6 C7 Li3 138.2(10) . .
Li1 C7 Li3 74.1(10) . .
C8 C7 Rb2 144.8(9) . 7_545
C6 C7 Rb2 72.0(7) . 7_545
Li1 C7 Rb2 69.4(7) . 7_545
Li3 C7 Rb2 81.9(5) . 7_545
C8 C7 H7 117.6 . .
C6 C7 H7 117.6 . .
Li1 C7 H7 117.2 . .
Li3 C7 H7 69.2 . .
Rb2 C7 H7 56.7 7_545 .
C7 C8 C7 139.0(16) . 12_655
C7 C8 C9 110.4(8) . .
C7 C8 C9 110.4(8) 12_655 .
C7 C8 Li3 80.3(8) . .
C7 C8 Li3 80.3(8) 12_655 .
C9 C8 Li3 124.3(13) . .
C7 C8 Li1 59.9(8) . .
C7 C8 Li1 141.8(10) 12_655 .
C9 C8 Li1 69.7(8) . .
Li3 C8 Li1 70.6(9) . .
C7 C8 Li1 141.8(10) . 3_655
C7 C8 Li1 59.9(8) 12_655 3_655
C9 C8 Li1 69.7(8) . 3_655
Li3 C8 Li1 70.6(9) . 3_655
Li1 C8 Li1 86.9(10) . 3_655
C10 C9 C10 108.1(12) . 12_655
C10 C9 C8 124.5(6) . .
C10 C9 C8 124.5(6) 12_655 .
C10 C9 Li2 72.3(7) . .
C10 C9 Li2 72.3(7) 12_655 .
C8 C9 Li2 136.3(12) . .
C10 C9 Li1 68.2(8) . .
C10 C9 Li1 142.5(10) 12_655 .
C8 C9 Li1 78.9(8) . .
Li2 C9 Li1 71.2(7) . .
C10 C9 Li1 142.5(10) . 3_655
C10 C9 Li1 68.2(8) 12_655 3_655
C8 C9 Li1 78.9(8) . 3_655
Li2 C9 Li1 71.2(7) . 3_655
Li1 C9 Li1 92.0(10) . 3_655
C10 C9 Rb1 74.6(6) . .
C10 C9 Rb1 74.6(6) 12_655 .
C8 C9 Rb1 101.8(8) . .
Li2 C9 Rb1 121.9(8) . .
Li1 C9 Rb1 133.8(5) . .
Li1 C9 Rb1 133.8(5) 3_655 .
C9 C10 C11 108.9(9) . .
C9 C10 C5 124.7(10) . .
C11 C10 C5 123.8(10) . .
C9 C10 Li2 72.6(9) . .
C11 C10 Li2 71.9(10) . .
C5 C10 Li2 136.3(7) . .
C9 C10 Li1 80.2(9) . .
C11 C10 Li1 139.8(9) . .
C5 C10 Li1 70.9(8) . .
Li2 C10 Li1 74.1(9) . .
C9 C10 Rb1 80.1(6) . .
C11 C10 Rb1 73.3(5) . .
C5 C10 Rb1 98.6(6) . .
Li2 C10 Rb1 124.9(5) . .
Li1 C10 Rb1 146.0(7) . .
C9 C10 Rb2 139.2(7) . .
C11 C10 Rb2 65.8(5) . .
C5 C10 Rb2 82.2(6) . .
Li2 C10 Rb2 67.4(6) . .
Li1 C10 Rb2 81.7(7) . .
Rb1 C10 Rb2 130.0(3) . .
C10 C11 C11 107.1(6) . 12_655
C10 C11 C2 122.9(11) . .
C11 C11 C2 124.4(7) 12_655 .
C10 C11 Li2 72.5(10) . .
C11 C11 Li2 71.9(3) 12_655 .
C2 C11 Li2 142.1(10) . .
C10 C11 Rb1 80.5(5) . .
C11 C11 Rb1 76.5(2) 12_655 .
C2 C11 Rb1 88.5(6) . .
Li2 C11 Rb1 129.3(8) . .
C10 C11 Rb2 91.7(6) . .
C11 C11 Rb2 133.51(19) 12_655 .
C2 C11 Rb2 71.2(6) . .
Li2 C11 Rb2 74.1(5) . .
Rb1 C11 Rb2 149.7(4) . .
C12 O1 C12 109.1(18) 3_655 .
C12 O1 Li3 125.4(9) 3_655 .
C12 O1 Li3 125.4(9) . .
C17 O2 C17 50(2) 12_655 .
C17 O2 C14 73.4(14) 12_655 12_655
C17 O2 C14 107.3(14) . 12_655
C17 O2 C14 107.3(14) 12_655 .
C17 O2 C14 73.4(14) . .
C14 O2 C14 86(2) 12_655 .
C17 O2 Rb1 142.8(10) 12_655 .
C17 O2 Rb1 142.8(11) . .
C14 O2 Rb1 109.9(10) 12_655 .
C14 O2 Rb1 109.9(10) . .
C18 O3 C18 106.7(12) 4_556 .
C18 O3 Rb1 108.4(5) 4_556 .
C18 O3 Rb1 114.5(5) . .
C18 O3 Rb1 114.5(5) 4_556 9_656
C18 O3 Rb1 108.4(5) . 9_656
Rb1 O3 Rb1 104.6(3) . 9_656
O1 C12 C13 108.5(16) . .
O1 C12 Rb2 108.2(10) . 5_545
C13 C12 Rb2 143.3(12) . 5_545
O1 C12 H12A 110.0 . .
C13 C12 H12A 110.0 . .
Rb2 C12 H12A 56.1 5_545 .
O1 C12 H12B 110.0 . .
C13 C12 H12B 110.0 . .
Rb2 C12 H12B 56.1 5_545 .
H12A C12 H12B 108.4 . .
C13 C13 C12 106.9(11) 3_655 .
C13 C13 H13A 110.3 3_655 .
C12 C13 H13A 110.3 . .
C13 C13 H13B 110.3 3_655 .
C12 C13 H13B 110.3 . .
H13A C13 H13B 108.6 . .
C15 C14 O2 106(2) . .
C15 C14 C14 73.4(16) . 12_655
O2 C14 C14 46.9(12) . 12_655
C15 C14 H14A 110.5 . .
O2 C14 H14A 110.5 . .
C14 C14 H14A 92.2 12_655 .
C15 C14 H14B 110.5 . .
O2 C14 H14B 110.5 . .
C14 C14 H14B 154.8 12_655 .
H14A C14 H14B 108.7 . .
C14 C15 C16 101.5(17) . .
C14 C15 H15A 111.5 . .
C16 C15 H15A 111.5 . .
C14 C15 H15B 111.5 . .
C16 C15 H15B 111.5 . .
H15A C15 H15B 109.3 . .
C17 C16 C15 86.2(13) . .
C17 C16 H16A 114.3 . .
C15 C16 H16A 114.3 . .
C17 C16 H16B 114.3 . .
C15 C16 H16B 114.3 . .
H16A C16 H16B 111.4 . .
O2 C17 C16 107.6(15) . .
O2 C17 H17A 110.2 . .
C16 C17 H17A 110.2 . .
O2 C17 H17B 110.2 . .
C16 C17 H17B 110.2 . .
H17A C17 H17B 108.5 . .
O3 C18 C19 106.8(10) . .
O3 C18 C20 76.8(8) . .
O3 C18 Rb1 45.4(4) . .
C19 C18 Rb1 87.4(9) . .
C20 C18 Rb1 85.6(6) . .
O3 C18 H18A 110.4 . .
C19 C18 H18A 110.4 . .
C20 C18 H18A 148.9 . .
Rb1 C18 H18A 80.1 . .
O3 C18 H18B 110.4 . .
C19 C18 H18B 110.4 . .
C20 C18 H18B 96.0 . .
Rb1 C18 H18B 154.7 . .
H18A C18 H18B 108.6 . .
C18 C19 C20 98.5(15) . .
C18 C19 H19A 112.1 . .
C20 C19 H19A 112.1 . .
C18 C19 H19B 112.1 . .
C20 C19 H19B 112.1 . .
H19A C19 H19B 109.7 . .
C19 C20 H20A 119.4 . .
C18 C20 H20A 119.4 . .
C19 C20 H20B 119.4 . .
C18 C20 H20B 119.4 . .
H20A C20 H20B 117.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rb1 O2 2.809(10) .
Rb1 O3 2.954(6) 9_656
Rb1 O3 2.954(6) .
Rb1 C11 3.025(9) 12_655
Rb1 C11 3.026(9) .
Rb1 C10 3.115(10) 12_655
Rb1 C10 3.115(10) .
Rb1 C9 3.184(12) .
Rb1 C2 3.327(13) .
Rb1 C2 3.327(13) 12_655
Rb2 C3 3.108(14) .
Rb2 C3 3.108(14) 10_556
Rb2 C2 3.174(13) 10_556
Rb2 C2 3.174(13) .
Rb2 C11 3.326(10) .
Rb2 C11 3.327(10) 10_556
Rb2 C4 3.356(14) .
Rb2 C4 3.356(14) 10_556
Rb2 Li2 3.482(19) .
Rb2 C6 3.499(12) 16
Rb2 C6 3.499(12) 7
Li1 C6 2.213(15) 10_556
Li1 C6 2.213(15) .
Li1 C7 2.35(2) 10_556
Li1 C7 2.35(2) .
Li1 C5 2.405(17) 10_556
Li1 C5 2.405(17) .
Li1 C10 2.45(2) .
Li1 C10 2.45(2) 10_556
Li1 C9 2.60(2) 10_556
Li1 C9 2.60(2) .
Li1 C8 2.72(2) 10_556
Li1 C8 2.72(2) .
Li2 C11 2.281(13) 12_655
Li2 C11 2.281(13) 10_556
Li2 C11 2.281(13) 3_655
Li2 C11 2.281(13) .
Li2 C10 2.288(15) .
Li2 C10 2.288(15) 10_556
Li2 C10 2.288(15) 12_655
Li2 C10 2.288(15) 3_655
Li2 C9 2.29(3) 10_556
Li2 C9 2.29(3) .
Li2 Li1 2.86(4) 3_655
Li3 O1 1.95(5) .
Li3 C8 2.29(3) 10_556
Li3 C8 2.29(3) .
Li3 C7 2.49(2) 12_655
Li3 C7 2.49(2) 10_556
Li3 C7 2.49(2) 3_655
Li3 C7 2.49(2) .
Li3 Li1 2.92(5) 3_655
C1 C1 1.339(18) 12_655
C1 C2 1.447(18) .
C1 H1 0.9500 .
C2 C3 1.42(2) .
C2 C11 1.464(16) .
C3 C4 1.35(2) .
C3 H3 0.9500 .
C4 C5 1.424(18) .
C4 H4 0.9500 .
C5 C6 1.422(17) .
C5 C10 1.444(15) .
C6 C7 1.431(18) .
C6 Rb2 3.500(12) 7_545
C6 H6 0.9500 .
C7 C8 1.422(13) .
C7 H7 0.9500 .
C8 C7 1.422(13) 12_655
C8 C9 1.442(19) .
C8 Li1 2.72(2) 3_655
C9 C10 1.382(12) .
C9 C10 1.382(12) 12_655
C9 Li1 2.60(2) 3_655
C10 C11 1.396(14) .
C11 C11 1.41(2) 12_655
O1 C12 1.399(18) 3_655
O1 C12 1.399(18) .
O2 C17 1.42(2) 12_655
O2 C17 1.42(2) .
O2 C14 1.49(2) 12_655
O2 C14 1.49(2) .
O3 C18 1.429(12) 4_556
O3 C18 1.429(12) .
O3 Rb1 2.954(6) 9_656
C12 C13 1.44(3) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C13 1.44(4) 3_655
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.48(3) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.52(3) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.52(3) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.48(2) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.50(3) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
