# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_ali107_full
_database_code_depnum_ccdc_archive 'CCDC 2152017'
loop_
_audit_author_name
_audit_author_address
'Markus Zegke'
;University of Cologne
Germany
;
_audit_update_record             
;
2022-07-01 deposited with the CCDC.	2022-12-19 downloaded from the CCDC.
;
_audit_creation_date             2022-01-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H63 Li3 O7 Th1'
_chemical_formula_sum            'C28 H63 Li3 O7 Th'
_chemical_formula_weight         764.64
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 '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 -0.0004 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -3.8533 9.8403 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           160
_space_group_name_H-M_alt        'R 3 m'
_space_group_name_Hall           'R 3 -2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
'-y+1/3, -x+2/3, z+2/3'

_cell_length_a                   15.8313(7)
_cell_length_b                   15.8313(7)
_cell_length_c                   12.8361(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2786.1(3)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    7346
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.72
_cell_measurement_theta_min      2.77
_shelx_estimated_absorpt_T_max   0.371
_shelx_estimated_absorpt_T_min   0.300
_exptl_absorpt_coefficient_mu    3.519
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0964 before and 0.0677 after correction. The Ratio of minimum to maximum transmission is 0.6624. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1158
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3.00 1.00 3.00 0.1410
0.00 2.00 -3.00 0.0890
1.00 -3.00 3.00 0.1780
-2.00 1.00 2.00 0.1490
3.00 -2.00 -2.00 0.1980
1.00 -1.00 -2.00 0.1320
-2.00 2.00 3.00 0.1880
-1.00 1.00 -3.00 0.1110
1.00 -1.00 2.00 0.2120
2.00 -3.00 -1.00 0.1970
1.00 -2.00 -3.00 0.1490
1.00 1.00 3.00 0.1990
-2.00 1.00 -3.00 0.1310
-1.00 -1.00 -3.00 0.1470
1.00 -2.00 0.00 0.1920
1.00 0.00 1.00 0.1930
-1.00 -2.00 -1.00 0.2140
-3.00 1.00 -2.00 0.1790
-1.00 -3.00 0.00 0.2090
1.00 -3.00 1.00 0.1760
0.00 -2.00 1.00 0.1670
-3.00 -1.00 -2.00 0.1960
0.00 2.00 -1.00 0.1140
3.00 -2.00 0.00 0.2470
3.00 0.00 -1.00 0.2100

_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.358
_exptl_crystal_size_min          0.351
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0866
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22585
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         25.144
_diffrn_reflns_theta_min         2.765
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.991
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                2461
_reflns_number_total             2465
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.879
_refine_diff_density_min         -1.410
_refine_diff_density_rms         0.202
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.36(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         2465
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0437
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0783P)²+4.8265P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1072
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.64(4)
 0.36(4)
2. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C1) \\sim
Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C9) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C4, C5, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7, C8, C9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C3(0.5) H3A(0.5) H3B(0.5) H3C(0.5) H5B(0.5) H5C(0.5) C8(0.25)
 H8A(0.25) H8B(0.25) H8C(0.25) C9(0.25) H9A(0.25) H9B(0.25) H9C(0.25)
6.a Me refined with riding coordinates:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C)
6.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Th1 Th 0.000000 0.000000 0.01618(2) 0.01434(14) Uani 1 6 d S T P . .
O1 O -0.0700(3) 0.0700(3) -0.0669(6) 0.0104(10) Uani 1 2 d S TU P A .
O2 O 0.0607(3) 0.1215(6) 0.1518(9) 0.0238(17) Uani 1 2 d S T P B .
O3 O 0.000000 0.000000 0.3438(12) 0.033(4) Uani 1 6 d S T P B .
C1 C -0.1130(6) 0.1130(6) -0.1271(12) 0.017(2) Uani 1 2 d S TU P . .
C2 C -0.038(3) 0.199(3) -0.186(2) 0.071(11) Uani 1 1 d . . . . .
H2A H 0.011070 0.245514 -0.138118 0.107 Uiso 1 1 calc GR . . . .
H2B H -0.069909 0.230853 -0.222070 0.107 Uiso 1 1 calc GR . . . .
H2C H -0.007262 0.177853 -0.237894 0.107 Uiso 1 1 calc GR . . . .
C3 C -0.173(2) 0.138(2) -0.062(2) 0.050(9) Uani 0.5 1 d . U . A -1
H3A H -0.223494 0.139369 -0.105549 0.076 Uiso 0.5 1 calc GR . . A -1
H3B H -0.132125 0.202243 -0.030916 0.076 Uiso 0.5 1 calc GR . . A -1
H3C H -0.204153 0.089003 -0.007395 0.076 Uiso 0.5 1 calc GR . . A -1
C4 C 0.1088(8) 0.2176(15) 0.1733(14) 0.024(2) Uani 1 2 d S TU P . .
C5 C 0.1362(8) 0.2724(16) 0.0589(14) 0.060(7) Uani 1 2 d S TU P B 2
H5A H 0.171620 0.343241 0.069011 0.090 Uiso 1 2 calc RS T P B 2
H5B H 0.177163 0.253239 0.019853 0.090 Uiso 0.5 1 calc R . . B 2
H5C H 0.076076 0.253238 0.019853 0.090 Uiso 0.5 1 calc R . . B 2
C6 C 0.041(4) 0.231(4) 0.240(2) 0.073(10) Uani 1 1 d . U . C 2
H6A H 0.070537 0.300130 0.259262 0.110 Uiso 1 1 calc R . . C 2
H6B H -0.019803 0.211251 0.201584 0.110 Uiso 1 1 calc R . . C 2
H6C H 0.026800 0.191429 0.302762 0.110 Uiso 1 1 calc R . . C 2
C7 C 0.000000 0.000000 0.457(2) 0.040(5) Uani 1 6 d S TU P . .
C8 C 0.0501(15) 0.100(3) 0.535(4) 0.041(5) Uani 0.5 2 d S TU P D .
H8A H 0.039994 0.079989 0.607888 0.062 Uiso 0.5 2 calc RS T P . .
H8B H 0.120227 0.139368 0.520508 0.062 Uiso 0.25 1 calc R . . . .
H8C H 0.019140 0.139368 0.520508 0.062 Uiso 0.25 1 calc R . . . .
C9 C -0.089(4) -0.084(4) 0.534(3) 0.040(10) Uani 0.25 1 d . U . D -1
H9A H -0.071091 -0.067398 0.607529 0.061 Uiso 0.25 1 calc R . . D -1
H9B H -0.150498 -0.085773 0.520018 0.061 Uiso 0.25 1 calc R . . D -1
H9C H -0.096862 -0.148737 0.520018 0.061 Uiso 0.25 1 calc R . . D -1
Li1 Li -0.0512(10) 0.0512(10) 0.2488(19) 0.031(5) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Th1 O1 2.196(7) 2 ?
Th1 O1 2.196(7) 3 ?
Th1 O1 2.196(7) . ?
Th1 O2 2.409(9) 3 ?
Th1 O2 2.409(9) . ?
Th1 O2 2.409(9) 2 ?
O1 C1 1.410(18) . ?
O2 C4 1.35(2) . ?
O2 Li1 1.990(19) 4 ?
O2 Li1 1.990(19) 3 ?
O2 Li1 1.990(19) 6 ?
O2 Li1 1.990(19) . ?
O3 C7 1.45(3) . ?
O3 Li1 1.86(3) . ?
O3 Li1 1.86(3) 3 ?
O3 Li1 1.86(3) 4 ?
O3 Li1 1.86(3) 2 ?
O3 Li1 1.86(3) 5 ?
O3 Li1 1.86(3) 6 ?
C1 C2 1.49(4) . ?
C1 C2 1.49(4) 6 ?
C1 C3 1.46(3) . ?
C4 C5 1.65(2) . ?
C4 C6 1.47(4) . ?
C4 C6 1.47(4) 4 ?
C6 Li1 2.47(5) 6 ?
C7 C8 1.70(4) . ?
C7 C8 1.70(4) 2 ?
C7 C8 1.70(4) 3 ?
C7 C9 1.70(5) . ?

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
_geom_angle_publ_flag
O1 Th1 O1 98.4(3) 2 3 ?
O1 Th1 O1 98.4(3) 2 . ?
O1 Th1 O1 98.4(3) 3 . ?
O1 Th1 O2 92.8(3) 2 3 ?
O1 Th1 O2 162.8(3) 2 . ?
O1 Th1 O2 92.8(3) 3 3 ?
O1 Th1 O2 162.8(3) 3 2 ?
O1 Th1 O2 92.8(3) 3 . ?
O1 Th1 O2 162.8(3) . 3 ?
O1 Th1 O2 92.8(3) . 2 ?
O1 Th1 O2 92.8(3) 2 2 ?
O1 Th1 O2 92.8(3) . . ?
O2 Th1 O2 73.6(4) 3 2 ?
O2 Th1 O2 73.6(4) 3 . ?
O2 Th1 O2 73.6(4) . 2 ?
C1 O1 Th1 175.8(8) . . ?
C4 O2 Th1 145.6(11) . . ?
C4 O2 Li1 110.2(9) . . ?
C4 O2 Li1 110.2(9) . 4 ?
C4 O2 Li1 110.2(9) . 6 ?
C4 O2 Li1 110.2(9) . 3 ?
Li1 O2 Th1 96.8(6) . . ?
Li1 O2 Th1 96.8(6) 3 . ?
Li1 O2 Th1 96.8(6) 4 . ?
Li1 O2 Th1 96.8(6) 6 . ?
Li1 O2 Li1 75.4(17) 3 6 ?
Li1 O2 Li1 0.00(19) 6 . ?
Li1 O2 Li1 0.0(14) 4 3 ?
Li1 O2 Li1 75.4(17) 4 . ?
Li1 O2 Li1 75.4(17) 3 . ?
Li1 O2 Li1 75.4(17) 4 6 ?
C7 O3 Li1 130.9(9) . 5 ?
C7 O3 Li1 130.9(9) . . ?
C7 O3 Li1 130.9(9) . 2 ?
C7 O3 Li1 130.9(9) . 3 ?
C7 O3 Li1 130.9(9) . 6 ?
C7 O3 Li1 130.9(9) . 4 ?
Li1 O3 Li1 0(2) 4 3 ?
Li1 O3 Li1 81.7(13) 2 6 ?
Li1 O3 Li1 81.7(13) . 4 ?
Li1 O3 Li1 81.7(13) 5 4 ?
Li1 O3 Li1 81.7(13) 6 4 ?
Li1 O3 Li1 81.7(13) 2 4 ?
Li1 O3 Li1 81.7(13) 5 3 ?
Li1 O3 Li1 0(2) 5 2 ?
Li1 O3 Li1 81.7(13) . 3 ?
Li1 O3 Li1 81.7(13) 5 . ?
Li1 O3 Li1 81.7(13) 2 . ?
Li1 O3 Li1 81.7(13) 6 3 ?
Li1 O3 Li1 0.0(15) . 6 ?
Li1 O3 Li1 81.7(13) 2 3 ?
Li1 O3 Li1 81.7(13) 5 6 ?
O1 C1 C2 111.6(16) . 6 ?
O1 C1 C2 111.6(16) . . ?
O1 C1 C3 110.9(15) . . ?
C2 C1 C2 117(3) 6 . ?
C3 C1 C2 92(2) . 6 ?
C3 C1 C2 112(2) . . ?
O2 C4 C5 105.3(15) . . ?
O2 C4 C6 104(2) . . ?
O2 C4 C6 104(2) . 4 ?
C6 C4 C5 117.3(19) 4 . ?
C6 C4 C5 117.3(19) . . ?
C6 C4 C6 107(3) 4 . ?
C4 C6 Li1 85(2) . 6 ?
O3 C7 C8 126.0(17) . . ?
O3 C7 C8 126.0(17) . 3 ?
O3 C7 C8 126.0(17) . 2 ?
O3 C7 C9 125.9(16) . . ?
C8 C7 C8 89(2) 3 2 ?
C8 C7 C8 89(2) . 2 ?
C8 C7 C8 89(2) . 3 ?
C9 C7 C8 22(3) . 2 ?
C9 C7 C8 72(3) . 3 ?
C9 C7 C8 102(2) . . ?
O2 Li1 O2 92.9(11) 2 . ?
O2 Li1 C4 27.2(4) 2 2 ?
O2 Li1 C4 117.9(11) . 2 ?
O3 Li1 O2 101.1(11) . 2 ?
O3 Li1 O2 101.1(11) . . ?
O3 Li1 C4 104.7(7) . 2 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Th1 O2 C4 C5 0.000(5) . . . . ?
Th1 O2 C4 C6 -124.0(17) . . . 4 ?
Th1 O2 C4 C6 124.0(17) . . . . ?
O2 C4 C6 Li1 11.6(15) . . . 6 ?
C5 C4 C6 Li1 127.4(17) . . . 6 ?
C6 C4 C6 Li1 -98(3) 4 . . 6 ?
C7 O3 Li1 O2 -132.4(7) . . . 2 ?
C7 O3 Li1 O2 132.4(7) . . . . ?
C7 O3 Li1 C4 -104.7(8) . . . 2 ?
Li1 O2 C4 C5 -139.3(9) 6 . . . ?
Li1 O2 C4 C5 -139.3(9) . . . . ?
Li1 O2 C4 C5 139.3(9) 3 . . . ?
Li1 O2 C4 C5 139.3(9) 4 . . . ?
Li1 O2 C4 C6 -96.7(19) 3 . . . ?
Li1 O2 C4 C6 15(2) 3 . . 4 ?
Li1 O2 C4 C6 -15(2) . . . . ?
Li1 O2 C4 C6 -96.7(19) 4 . . . ?
Li1 O2 C4 C6 96.7(19) 6 . . 4 ?
Li1 O2 C4 C6 15(2) 4 . . 4 ?
Li1 O2 C4 C6 -15(2) 6 . . . ?
Li1 O2 C4 C6 96.7(19) . . . 4 ?
Li1 O3 C7 C8 -60.000(7) 6 . . . ?
Li1 O3 C7 C8 60.000(6) 3 . . . ?
Li1 O3 C7 C8 -60.000(8) 4 . . 3 ?
Li1 O3 C7 C8 -60.000(4) 5 . . 2 ?
Li1 O3 C7 C8 180.000(7) 6 . . 3 ?
Li1 O3 C7 C8 180.000(4) 4 . . 2 ?
Li1 O3 C7 C8 60.000(6) 4 . . . ?
Li1 O3 C7 C8 180.000(6) 2 . . . ?
Li1 O3 C7 C8 60.000(6) 6 . . 2 ?
Li1 O3 C7 C8 60.000(5) . . . 2 ?
Li1 O3 C7 C8 180.000(4) 3 . . 2 ?
Li1 O3 C7 C8 60.000(7) 5 . . 3 ?
Li1 O3 C7 C8 -60.000(8) 3 . . 3 ?
Li1 O3 C7 C8 -60.000(7) . . . . ?
Li1 O3 C7 C8 180.000(7) 5 . . . ?
Li1 O3 C7 C8 60.000(8) 2 . . 3 ?
Li1 O3 C7 C8 180.000(7) . . . 3 ?
Li1 O3 C7 C8 -60.000(5) 2 . . 2 ?
Li1 O3 C7 C9 -33(3) 2 . . . ?
Li1 O3 C7 C9 87(3) 6 . . . ?
Li1 O3 C7 C9 87(3) . . . . ?
Li1 O3 C7 C9 -153(3) 3 . . . ?
Li1 O3 C7 C9 -153(3) 4 . . . ?
Li1 O3 C7 C9 -33(3) 5 . . . ?
Li1 O3 Li1 O2 -6.2(12) 3 . . . ?
Li1 O3 Li1 O2 89.0(4) 3 . . 2 ?
Li1 O3 Li1 O2 6.2(12) 5 . . 2 ?
Li1 O3 Li1 O2 -89.0(4) 5 . . . ?
Li1 O3 Li1 O2 6.2(12) 2 . . 2 ?
Li1 O3 Li1 O2 -6.2(12) 4 . . . ?
Li1 O3 Li1 O2 89.0(4) 4 . . 2 ?
Li1 O3 Li1 O2 -41(76) 6 . . 2 ?
Li1 O3 Li1 O2 -89.0(4) 2 . . . ?
Li1 O3 Li1 O2 -137(76) 6 . . . ?
Li1 O3 Li1 C4 34.0(13) 5 . . 2 ?
Li1 O3 Li1 C4 -14(76) 6 . . 2 ?
Li1 O3 Li1 C4 34.0(13) 2 . . 2 ?
Li1 O3 Li1 C4 116.7(5) 3 . . 2 ?
Li1 O3 Li1 C4 116.7(5) 4 . . 2 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.64(4)
2 0.36(4)

_vrf_PLAT342_ali107_full         
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.052 Ang.  
RESPONSE: This is due to the high thermal 
motion and disorder of the t-butyl groups.
;
_vrf_PLAT973_ali107_full         
;
PROBLEM: Check Calcd Positive Resid. Density on       Th1       2.83 eA-3  
RESPONSE: This is a heavy atom effect and does not affect the structure.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ag_ali118_0m
_database_code_depnum_ccdc_archive 'CCDC 2152018'
loop_
_audit_author_name
_audit_author_address
'Markus Zegke'
;University of Cologne
Germany
;
_audit_update_record             
;
2022-12-13 deposited with the CCDC.	2022-12-19 downloaded from the CCDC.
;
_audit_creation_date             2022-12-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C28 H63 Na2.99 O7 Th1)'
_chemical_formula_sum            'C28 H63 Na2.99 O7 Th'
_chemical_formula_weight         812.49
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 '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'
Na Na 0.0218 0.0150 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -3.8533 9.8403 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_H-M_alt        'R 3'
_space_group_name_Hall           'R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   15.766(3)
_cell_length_b                   15.766(3)
_cell_length_c                   12.959(3)
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 90.00(3)
_cell_angle_gamma                120.00(3)
_cell_volume                     2789.8(12)
_cell_formula_units_Z            2.99997
_cell_measurement_reflns_used    3760
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.47
_cell_measurement_theta_min      2.66
_shelx_estimated_absorpt_T_max   0.719
_shelx_estimated_absorpt_T_min   0.164
_exptl_absorpt_coefficient_mu    3.533
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_correction_T_min  0.1658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1391 before and 0.0874 after correction. The Ratio of minimum to maximum transmission is 0.2220. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1230
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            42857
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         25.576
_diffrn_reflns_theta_min         2.039
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.994
_reflns_Friedel_fraction_full    0.986
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                4747
_reflns_number_total             4747
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.510
_refine_diff_density_min         -1.505
_refine_diff_density_rms         0.167
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.472(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         4747
_refine_ls_number_restraints     107
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0211
_refine_ls_restrained_S_all      1.133
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0424P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0529
_refine_ls_wR_factor_ref         0.0529
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.528(13)
 0.472(13)
2. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 O1_1-C1_1
 O1_2-C1_2
 with sigma of 0.02
 O1_1-C2_1 \\sim O1_1-C3_1 \\sim O1_1-C4_1
 O1_2-C2_2 \\sim O1_2-C3_2 \\sim O1_2-C4_2
 with sigma of 0.04
 C1_1-C2_1 \\sim C1_1-C3_1 \\sim C1_1-C4_1
 C1_2-C2_2 \\sim C1_2-C3_2 \\sim C1_2-C4_2
 with sigma of 0.02
 C2_1-C3_1 \\sim C3_1-C4_1 \\sim C4_1-C2_1
 C2_2-C3_2 \\sim C3_2-C4_2 \\sim C4_2-C2_2
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1A with sigma of 0.04 and sigma
for terminal atoms of 0.08
5. Rigid body (RIGU) restrains
 O1_1, C1_1, C2_1, C3_1, C4_1
 O1_2, C1_2, C2_2, C3_2, C4_2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: Na1(0.91)
7.a Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C2(H2A,
 H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Th01 Th 0.333333 0.666667 0.49939(2) 0.01136(5) Uani 1 3 d S TU P A .
Na1 Na 0.39868(19) 0.60133(19) 0.2577(2) 0.0287(4) Uani 0.91 1 d . U . A 1
O1 O 0.333333 0.666667 0.1542(6) 0.0350(14) Uani 1 3 d S TU P A 1
C1 C 0.333333 0.666667 0.0471(8) 0.0348(18) Uani 1 3 d S TU P A 1
C2 C 0.4356(7) 0.7170(15) -0.0057(9) 0.085(4) Uani 1 1 d . U . A 1
H2A H 0.440810 0.669861 -0.050780 0.128 Uiso 1 1 calc GR . . A 1
H2B H 0.486848 0.740119 0.047168 0.128 Uiso 1 1 calc GR . . A 1
H2C H 0.443719 0.772736 -0.046851 0.128 Uiso 1 1 calc GR . . A 1
Na2 Na 0.333333 0.666667 0.7491(11) 0.033(5) Uani 0.26(2) 3 d S TU P A .
O1_1 O 0.4619(3) 0.7312(3) 0.3696(4) 0.0266(7) Uani 1 1 d D U . . .
C1_1 C 0.5629(7) 0.7815(7) 0.3622(7) 0.0206(13) Uani 1 1 d D U . . .
C2_1 C 0.5991(9) 0.7237(14) 0.3035(14) 0.116(7) Uani 1 1 d D U . . .
H2A_1 H 0.646625 0.765754 0.251362 0.174 Uiso 1 1 calc GR . . A .
H2B_1 H 0.543768 0.668007 0.269532 0.174 Uiso 1 1 calc GR . . A .
H2C_1 H 0.630559 0.699746 0.351304 0.174 Uiso 1 1 calc GR . . A .
C3_1 C 0.6122(5) 0.8057(9) 0.4666(6) 0.062(3) Uani 1 1 d D U . . .
H3A_1 H 0.682878 0.833325 0.457678 0.092 Uiso 1 1 calc GR . . . .
H3B_1 H 0.585817 0.745984 0.508297 0.092 Uiso 1 1 calc GR . . . .
H3C_1 H 0.599772 0.853591 0.501568 0.092 Uiso 1 1 calc GR . . . .
C4_1 C 0.5999(9) 0.8769(10) 0.3067(15) 0.125(8) Uani 1 1 d D U . . .
H4A_1 H 0.671128 0.908676 0.299008 0.187 Uiso 1 1 calc GR . . . .
H4B_1 H 0.583271 0.919513 0.346358 0.187 Uiso 1 1 calc GR . . . .
H4C_1 H 0.569379 0.864895 0.238323 0.187 Uiso 1 1 calc GR . . . .
O1_2 O 0.4024(3) 0.5975(3) 0.5851(4) 0.0271(7) Uani 1 1 d D U . . .
C1_2 C 0.4426(9) 0.5572(9) 0.6533(8) 0.032(2) Uani 1 1 d D U . . .
C2_2 C 0.5200(6) 0.6391(6) 0.7201(6) 0.0485(18) Uani 1 1 d D U . . .
H2A_2 H 0.551725 0.612653 0.764326 0.073 Uiso 1 1 calc GR . . . .
H2B_2 H 0.488749 0.666768 0.763273 0.073 Uiso 1 1 calc GR . . . .
H2C_2 H 0.569201 0.690477 0.675747 0.073 Uiso 1 1 calc GR . . . .
C3_2 C 0.4900(10) 0.5113(10) 0.5883(10) 0.074(3) Uani 1 1 d D U . . .
H3A_2 H 0.517847 0.481887 0.633772 0.112 Uiso 1 1 calc GR . . . .
H3B_2 H 0.542054 0.561997 0.545716 0.112 Uiso 1 1 calc GR . . . .
H3C_2 H 0.440418 0.460658 0.543539 0.112 Uiso 1 1 calc GR . . . .
C4_2 C 0.3610(6) 0.4803(6) 0.7203(6) 0.0475(17) Uani 1 1 d D U . . .
H4A_2 H 0.387502 0.448632 0.764514 0.071 Uiso 1 1 calc GR . . . .
H4B_2 H 0.309498 0.431033 0.676099 0.071 Uiso 1 1 calc GR . . . .
H4C_2 H 0.333565 0.511777 0.763385 0.071 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Th01 Na1 3.605(3) 2_665 ?
Th01 Na1 3.605(3) . ?
Th01 Na1 3.605(3) 3_565 ?
Th01 Na2 3.237(15) . ?
Th01 O1_1 2.432(4) 2_665 ?
Th01 O1_1 2.432(4) . ?
Th01 O1_1 2.432(4) 3_565 ?
Th01 O1_2 2.191(4) 2_665 ?
Th01 O1_2 2.191(4) . ?
Th01 O1_2 2.191(4) 3_565 ?
Na1 Na1 3.090(5) 2_665 ?
Na1 Na1 3.090(5) 3_565 ?
Na1 O1 2.232(5) . ?
Na1 O1_1 2.286(5) 3_565 ?
Na1 O1_1 2.291(5) . ?
Na1 C1_1 3.041(10) 3_565 ?
Na1 C1_1 3.042(10) . ?
Na1 C2_1 2.822(13) . ?
Na1 C4_1 2.839(13) 3_565 ?
O1 C1 1.388(12) . ?
C1 C2 1.555(13) 3_565 ?
C1 C2 1.556(13) . ?
C1 C2 1.556(13) 2_665 ?
Na2 O1_2 2.843(12) 3_565 ?
Na2 O1_2 2.843(12) 2_665 ?
Na2 O1_2 2.843(12) . ?
O1_1 C1_1 1.382(10) . ?
C1_1 C2_1 1.501(12) . ?
C1_1 C3_1 1.511(11) . ?
C1_1 C4_1 1.497(12) . ?
O1_2 C1_2 1.410(12) . ?
C1_2 C2_2 1.527(13) . ?
C1_2 C3_2 1.526(13) . ?
C1_2 C4_2 1.523(13) . ?

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
_geom_angle_publ_flag
Na1 Th01 Na1 50.76(7) 3_565 2_665 ?
Na1 Th01 Na1 50.76(7) 3_565 . ?
Na1 Th01 Na1 50.76(7) 2_665 . ?
Na2 Th01 Na1 150.33(4) . 3_565 ?
Na2 Th01 Na1 150.33(4) . . ?
Na2 Th01 Na1 150.33(4) . 2_665 ?
O1_1 Th01 Na1 75.88(12) . 3_565 ?
O1_1 Th01 Na1 38.69(12) 3_565 . ?
O1_1 Th01 Na1 38.81(12) 2_665 2_665 ?
O1_1 Th01 Na1 38.81(12) 3_565 3_565 ?
O1_1 Th01 Na1 38.69(12) . 2_665 ?
O1_1 Th01 Na1 38.69(12) 2_665 3_565 ?
O1_1 Th01 Na1 75.88(12) 2_665 . ?
O1_1 Th01 Na1 75.88(12) 3_565 2_665 ?
O1_1 Th01 Na1 38.81(12) . . ?
O1_1 Th01 Na2 133.78(11) 2_665 . ?
O1_1 Th01 Na2 133.78(11) . . ?
O1_1 Th01 Na2 133.78(11) 3_565 . ?
O1_1 Th01 O1_1 77.40(16) 2_665 3_565 ?
O1_1 Th01 O1_1 77.40(16) . 3_565 ?
O1_1 Th01 O1_1 77.40(16) 2_665 . ?
O1_2 Th01 Na1 90.81(16) . . ?
O1_2 Th01 Na1 130.83(15) 2_665 . ?
O1_2 Th01 Na1 130.83(15) . 3_565 ?
O1_2 Th01 Na1 130.83(15) 3_565 2_665 ?
O1_2 Th01 Na1 130.85(15) 3_565 . ?
O1_2 Th01 Na1 130.85(15) 2_665 3_565 ?
O1_2 Th01 Na1 90.81(16) 3_565 3_565 ?
O1_2 Th01 Na1 90.81(16) 2_665 2_665 ?
O1_2 Th01 Na1 130.85(15) . 2_665 ?
O1_2 Th01 Na2 59.52(16) 2_665 . ?
O1_2 Th01 Na2 59.52(16) 3_565 . ?
O1_2 Th01 Na2 59.52(16) . . ?
O1_2 Th01 O1_1 92.2(2) 2_665 . ?
O1_2 Th01 O1_1 166.69(14) 2_665 3_565 ?
O1_2 Th01 O1_1 92.2(2) . 3_565 ?
O1_2 Th01 O1_1 166.69(14) 3_565 . ?
O1_2 Th01 O1_1 92.4(2) 3_565 3_565 ?
O1_2 Th01 O1_1 166.69(14) . 2_665 ?
O1_2 Th01 O1_1 92.4(2) . . ?
O1_2 Th01 O1_1 92.4(2) 2_665 2_665 ?
O1_2 Th01 O1_1 92.2(2) 3_565 2_665 ?
O1_2 Th01 O1_2 96.6(2) 3_565 . ?
O1_2 Th01 O1_2 96.6(2) 2_665 3_565 ?
O1_2 Th01 O1_2 96.6(2) 2_665 . ?
Na1 Na1 Th01 64.62(4) 3_565 . ?
Na1 Na1 Th01 64.62(4) 2_665 . ?
Na1 Na1 Na1 60.0 3_565 2_665 ?
O1 Na1 Th01 97.27(17) . . ?
O1 Na1 Na1 46.19(12) . 2_665 ?
O1 Na1 Na1 46.20(12) . 3_565 ?
O1 Na1 O1_1 93.75(19) . 3_565 ?
O1 Na1 O1_1 93.61(19) . . ?
O1 Na1 C1_1 102.1(2) . . ?
O1 Na1 C1_1 102.2(2) . 3_565 ?
O1 Na1 C2_1 115.4(5) . . ?
O1 Na1 C4_1 116.1(5) . 3_565 ?
O1_1 Na1 Th01 41.71(11) . . ?
O1_1 Na1 Th01 41.69(11) 3_565 . ?
O1_1 Na1 Na1 47.46(14) . 2_665 ?
O1_1 Na1 Na1 89.43(12) 3_565 2_665 ?
O1_1 Na1 Na1 89.34(12) . 3_565 ?
O1_1 Na1 Na1 47.59(14) 3_565 3_565 ?
O1_1 Na1 O1_1 83.3(2) 3_565 . ?
O1_1 Na1 C1_1 25.4(2) 3_565 3_565 ?
O1_1 Na1 C1_1 106.4(2) . 3_565 ?
O1_1 Na1 C1_1 25.4(2) . . ?
O1_1 Na1 C1_1 106.4(2) 3_565 . ?
O1_1 Na1 C2_1 54.4(2) . . ?
O1_1 Na1 C2_1 127.9(4) 3_565 . ?
O1_1 Na1 C4_1 54.1(2) 3_565 3_565 ?
O1_1 Na1 C4_1 127.3(4) . 3_565 ?
C1_1 Na1 Th01 65.03(18) 3_565 . ?
C1_1 Na1 Th01 65.02(18) . . ?
C1_1 Na1 Na1 59.5(2) . 2_665 ?
C1_1 Na1 Na1 112.62(19) 3_565 2_665 ?
C1_1 Na1 Na1 59.5(2) 3_565 3_565 ?
C1_1 Na1 Na1 112.60(19) . 3_565 ?
C1_1 Na1 C1_1 126.4(4) 3_565 . ?
C2_1 Na1 Th01 90.2(3) . . ?
C2_1 Na1 Na1 82.9(4) . 2_665 ?
C2_1 Na1 Na1 141.1(3) . 3_565 ?
C2_1 Na1 C1_1 29.4(2) . . ?
C2_1 Na1 C1_1 137.6(5) . 3_565 ?
C2_1 Na1 C4_1 128.1(6) . 3_565 ?
C4_1 Na1 Th01 89.7(3) 3_565 . ?
C4_1 Na1 Na1 141.2(3) 3_565 2_665 ?
C4_1 Na1 Na1 83.3(4) 3_565 3_565 ?
C4_1 Na1 C1_1 136.7(5) 3_565 . ?
C4_1 Na1 C1_1 29.3(2) 3_565 3_565 ?
Na1 O1 Na1 87.6(2) 2_665 . ?
Na1 O1 Na1 87.6(2) 3_565 . ?
Na1 O1 Na1 87.6(2) 2_665 3_565 ?
C1 O1 Na1 126.94(16) . 3_565 ?
C1 O1 Na1 126.94(16) . . ?
C1 O1 Na1 126.94(16) . 2_665 ?
O1 C1 C2 116.1(5) . . ?
O1 C1 C2 116.1(5) . 3_565 ?
O1 C1 C2 116.1(5) . 2_665 ?
C2 C1 C2 102.1(6) 2_665 . ?
C2 C1 C2 102.1(6) 2_665 3_565 ?
C2 C1 C2 102.1(6) 3_565 . ?
O1_2 Na2 Th01 41.6(2) . . ?
O1_2 Na2 Th01 41.6(2) 2_665 . ?
O1_2 Na2 Th01 41.6(2) 3_565 . ?
O1_2 Na2 O1_2 70.2(3) 3_565 2_665 ?
O1_2 Na2 O1_2 70.2(3) 3_565 . ?
O1_2 Na2 O1_2 70.2(3) 2_665 . ?
Na1 O1_1 Th01 99.62(16) 2_665 . ?
Na1 O1_1 Th01 99.48(16) . . ?
Na1 O1_1 Na1 85.0(2) 2_665 . ?
C1_1 O1_1 Th01 140.2(5) . . ?
C1_1 O1_1 Na1 109.5(5) . 2_665 ?
C1_1 O1_1 Na1 109.3(5) . . ?
Na1 C1_1 Na1 61.1(2) 2_665 . ?
O1_1 C1_1 Na1 45.3(4) . . ?
O1_1 C1_1 Na1 45.1(4) . 2_665 ?
O1_1 C1_1 C2_1 111.4(9) . . ?
O1_1 C1_1 C3_1 112.5(7) . . ?
O1_1 C1_1 C4_1 111.6(9) . . ?
C2_1 C1_1 Na1 67.2(6) . . ?
C2_1 C1_1 Na1 115.0(8) . 2_665 ?
C2_1 C1_1 C3_1 107.7(10) . . ?
C3_1 C1_1 Na1 136.4(7) . . ?
C3_1 C1_1 Na1 136.8(7) . 2_665 ?
C4_1 C1_1 Na1 67.9(6) . 2_665 ?
C4_1 C1_1 Na1 116.5(8) . . ?
C4_1 C1_1 C2_1 106.9(14) . . ?
C4_1 C1_1 C3_1 106.5(10) . . ?
C1_1 C2_1 Na1 83.5(6) . . ?
C1_1 C4_1 Na1 82.9(6) . 2_665 ?
Th01 O1_2 Na2 78.9(2) . . ?
C1_2 O1_2 Th01 171.7(6) . . ?
C1_2 O1_2 Na2 92.8(6) . . ?
O1_2 C1_2 C2_2 108.9(9) . . ?
O1_2 C1_2 C3_2 107.7(8) . . ?
O1_2 C1_2 C4_2 108.9(9) . . ?
C3_2 C1_2 C2_2 109.9(10) . . ?
C4_2 C1_2 C2_2 110.5(8) . . ?
C4_2 C1_2 C3_2 110.9(10) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.528(13)
2 0.472(13)

# start Validation Reply Form
_vrf_PLAT220_ag_ali118_0m        
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.1 Ratio 
RESPONSE: This is attributed to the
disorder and cannot be further modelled.
See SI for details.
;
_vrf_PLAT242_ag_ali118_0m        
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       C1_1 Check 
RESPONSE: This is attributed to the
disorder and cannot be further modelled.
See SI for details.
;
_vrf_PLAT412_ag_ali118_0m        
;
PROBLEM: Short Intra XH3 .. XHn     H2A      ..H2C      .       1.78 Ang.  
RESPONSE: This seems to be an inherent feature of this structure.
All H atoms have been modelled using AFIX 137.
See SI for further details regarding the disorder.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_lichtenberg_ali34_0m
_database_code_depnum_ccdc_archive 'CCDC 2152019'
loop_
_audit_author_name
_audit_author_address
'Markus Zegke'
;University of Cologne
Germany
;
_audit_update_record             
;
2022-07-01 deposited with the CCDC.	2022-12-19 downloaded from the CCDC.
;
_audit_creation_date             2022-02-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C28 H63 Li3 O7 U1)'
_chemical_formula_sum            'C28 H63 Li3 O7 U'
_chemical_formula_weight         770.61
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           160
_space_group_name_H-M_alt        'R 3 m'
_space_group_name_Hall           'R 3 -2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
'-y+1/3, -x+2/3, z+2/3'

_cell_length_a                   15.7163(6)
_cell_length_b                   15.7163(6)
_cell_length_c                   12.7595(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2729.4(2)
_cell_formula_units_Z            3.00006
_cell_measurement_reflns_used    9944
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.59
_shelx_estimated_absorpt_T_max   0.688
_shelx_estimated_absorpt_T_min   0.593
_exptl_absorpt_coefficient_mu    4.495
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5169
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0933 before and 0.0667 after correction. The Ratio of minimum to maximum transmission is 0.6935. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.365
_diffrn_reflns_theta_min         2.188
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.981
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                1385
_reflns_number_total             1385
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.315(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     77
_refine_ls_number_reflns         1385
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0101
_refine_ls_R_factor_gt           0.0101
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0124P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0239
_refine_ls_wR_factor_ref         0.0239
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.685(9)
 0.315(9)
2. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
3. Others
 Fixed Sof: H9B(0.5) H9C(0.5) H10B(0.5) H10C(0.5) H6B(0.5) H6C(0.5)
4.a Me refined with riding coordinates:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C8(H8A,H8B,H8C), C6(H6A,H6B,H6C),
 C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
U1 U 0.000000 0.000000 0.97527(2) 0.01210(6) Uani 1 6 d S T P . .
O3 O 0.06778(12) 0.1356(2) 1.0571(3) 0.0219(7) Uani 1 2 d S T P . .
O1 O 0.000000 0.000000 0.6481(4) 0.0288(12) Uani 1 6 d S T P . .
O2 O 0.1206(2) 0.06029(11) 0.8396(3) 0.0216(7) Uani 1 2 d S T P . .
C3 C 0.1098(5) 0.2195(10) 1.1184(8) 0.021(2) Uani 1 2 d S T P . .
C2 C 0.2223(9) 0.1112(5) 0.8218(9) 0.030(3) Uani 1 2 d S T P . .
C9 C 0.2745(4) 0.1372(2) 0.9336(4) 0.0486(16) Uani 1 2 d S T P . .
H9A H 0.345928 0.172964 0.924232 0.073 Uiso 1 2 calc RS T P . .
H9B H 0.254762 0.178294 0.972615 0.073 Uiso 0.5 1 calc R . . . .
H9C H 0.254762 0.076468 0.972615 0.073 Uiso 0.5 1 calc R . . . .
C10 C 0.1552(2) 0.3103(5) 1.0571(6) 0.068(2) Uani 1 2 d S T P . .
H10A H 0.183461 0.366922 1.104545 0.102 Uiso 1 2 calc RS T P . .
H10B H 0.207135 0.312445 1.012777 0.102 Uiso 0.5 1 calc R . . . .
H10C H 0.105309 0.312445 1.012777 0.102 Uiso 0.5 1 calc R . . . .
C8 C 0.2534(4) 0.2051(6) 0.7678(6) 0.070(2) Uani 1 1 d . . . . .
H8A H 0.324613 0.239196 0.756362 0.105 Uiso 1 1 calc R . . . .
H8B H 0.219691 0.192442 0.700192 0.105 Uiso 1 1 calc R . . . .
H8C H 0.236693 0.246215 0.811063 0.105 Uiso 1 1 calc R . . . .
C1 C 0.000000 0.000000 0.5370(5) 0.0307(17) Uani 1 6 d S T P . .
C6 C 0.0521(2) 0.1043(4) 0.4967(4) 0.0524(15) Uani 1 2 d S T P . .
H6A H 0.051853 0.103705 0.419900 0.079 Uiso 1 2 calc RS T P . .
H6B H 0.018280 0.138386 0.522025 0.079 Uiso 0.5 1 calc R . . . .
H6C H 0.120106 0.138386 0.522025 0.079 Uiso 0.5 1 calc R . . . .
C12 C 0.1869(5) 0.2154(5) 1.1927(4) 0.0495(15) Uani 1 1 d . . . . .
H12A H 0.217508 0.274309 1.236811 0.074 Uiso 1 1 calc R . . . .
H12B H 0.153946 0.156863 1.237177 0.074 Uiso 1 1 calc R . . . .
H12C H 0.237473 0.212419 1.150554 0.074 Uiso 1 1 calc R . . . .
Li1 Li 0.0523(3) -0.0523(3) 0.7469(6) 0.0295(16) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 U1 0.0000(6) 6 ?
U1 U1 0.0000(6) 4 ?
U1 U1 0.0000(6) 5 ?
U1 U1 0.0000(6) 2 ?
U1 U1 0.0000(6) 3 ?
U1 O3 2.120(3) 2 ?
U1 O3 2.120(3) . ?
U1 O3 2.120(3) 3 ?
U1 O2 2.385(3) 2 ?
U1 O2 2.385(3) . ?
U1 O2 2.385(3) 3 ?
U1 Li1 3.243(7) 3 ?
O3 C3 1.385(12) . ?
O1 C1 1.417(8) . ?
O1 Li1 1.901(8) 4 ?
O1 Li1 1.901(8) 6 ?
O1 Li1 1.901(8) 2 ?
O1 Li1 1.901(8) . ?
O1 Li1 1.901(8) 3 ?
O1 Li1 1.901(8) 5 ?
O2 C2 1.404(13) . ?
O2 Li1 1.945(6) 5 ?
O2 Li1 1.945(6) 6 ?
O2 Li1 1.945(6) . ?
O2 Li1 1.945(6) 2 ?
C3 C10 1.463(14) . ?
C3 C12 1.565(9) 4 ?
C3 C12 1.565(9) . ?
C2 C9 1.592(13) . ?
C2 C8 1.474(10) . ?
C2 C8 1.474(10) 5 ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C1 C6 1.509(6) . ?
C1 C6 1.509(6) 2 ?
C1 C6 1.509(6) 3 ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?

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
_geom_angle_publ_flag
O3 U1 O3 97.83(12) 3 2 ?
O3 U1 O3 97.83(12) . 3 ?
O3 U1 O3 97.83(12) . 2 ?
O3 U1 O2 93.33(11) 2 2 ?
O3 U1 O2 93.33(11) 3 . ?
O3 U1 O2 162.98(9) . 3 ?
O3 U1 O2 93.33(11) 2 3 ?
O3 U1 O2 93.32(11) 3 3 ?
O3 U1 O2 93.33(11) . . ?
O3 U1 O2 162.98(9) 2 . ?
O3 U1 O2 93.33(11) . 2 ?
O3 U1 O2 162.98(9) 3 2 ?
O3 U1 Li1 129.31(9) . 3 ?
O3 U1 Li1 129.31(9) 3 3 ?
O3 U1 Li1 93.49(17) 2 3 ?
O2 U1 O2 73.14(13) 2 3 ?
O2 U1 O2 73.14(13) . 3 ?
O2 U1 O2 73.14(13) 2 . ?
O2 U1 Li1 36.58(6) 3 3 ?
O2 U1 Li1 36.58(6) 2 3 ?
O2 U1 Li1 69.49(16) . 3 ?
C3 O3 U1 175.1(5) . 3 ?
C3 O3 U1 175.1(5) . 2 ?
C3 O3 U1 175.1(5) . 6 ?
C3 O3 U1 175.1(5) . 4 ?
C3 O3 U1 175.1(5) . 5 ?
C3 O3 U1 175.1(5) . . ?
C1 O1 Li1 131.5(3) . 5 ?
C1 O1 Li1 131.5(2) . . ?
C1 O1 Li1 131.5(3) . 2 ?
C1 O1 Li1 131.5(3) . 3 ?
C1 O1 Li1 131.5(3) . 4 ?
C1 O1 Li1 131.5(2) . 6 ?
Li1 O1 Li1 80.8(4) 5 3 ?
Li1 O1 Li1 80.8(4) 2 . ?
Li1 O1 Li1 80.8(4) 5 . ?
Li1 O1 Li1 80.8(4) . 3 ?
Li1 O1 Li1 80.8(4) 6 3 ?
Li1 O1 Li1 80.8(4) 5 6 ?
Li1 O1 Li1 80.8(4) 2 3 ?
Li1 O1 Li1 80.8(4) 5 4 ?
Li1 O1 Li1 80.8(4) 2 6 ?
Li1 O1 Li1 80.8(4) 2 4 ?
Li1 O1 Li1 80.8(4) 6 4 ?
Li1 O1 Li1 80.8(4) . 4 ?
C2 O2 U1 142.8(5) . 4 ?
C2 O2 U1 142.8(5) . 5 ?
C2 O2 U1 142.8(5) . . ?
C2 O2 U1 142.8(5) . 2 ?
C2 O2 U1 142.8(5) . 3 ?
C2 O2 U1 142.8(5) . 6 ?
C2 O2 Li1 111.9(4) . . ?
C2 O2 Li1 111.9(4) . 5 ?
C2 O2 Li1 111.9(4) . 6 ?
C2 O2 Li1 111.9(4) . 2 ?
Li1 O2 U1 96.46(19) 6 4 ?
Li1 O2 U1 96.46(19) 2 2 ?
Li1 O2 U1 96.46(19) 2 6 ?
Li1 O2 U1 96.46(19) 5 4 ?
Li1 O2 U1 96.46(19) 5 . ?
Li1 O2 U1 96.46(19) 6 6 ?
Li1 O2 U1 96.46(19) 2 5 ?
Li1 O2 U1 96.46(19) 6 2 ?
Li1 O2 U1 96.46(19) . 5 ?
Li1 O2 U1 96.46(19) . 2 ?
Li1 O2 U1 96.46(19) 5 5 ?
Li1 O2 U1 96.46(19) . 4 ?
Li1 O2 U1 96.46(19) 6 3 ?
Li1 O2 U1 96.46(19) . 3 ?
Li1 O2 U1 96.46(19) 5 3 ?
Li1 O2 U1 96.46(19) 6 . ?
Li1 O2 U1 96.46(19) 5 6 ?
Li1 O2 U1 96.46(19) 5 2 ?
Li1 O2 U1 96.46(19) . . ?
Li1 O2 U1 96.46(19) 2 4 ?
Li1 O2 U1 96.46(19) 6 5 ?
Li1 O2 U1 96.46(19) . 6 ?
Li1 O2 U1 96.46(19) 2 3 ?
Li1 O2 U1 96.46(19) 2 . ?
Li1 O2 Li1 78.6(5) . 5 ?
Li1 O2 Li1 78.6(5) 6 2 ?
Li1 O2 Li1 78.6(5) 6 5 ?
Li1 O2 Li1 78.6(5) . 2 ?
O3 C3 C10 113.3(7) . . ?
O3 C3 C12 108.2(7) . . ?
O3 C3 C12 108.2(7) . 4 ?
C10 C3 C12 110.8(7) . 4 ?
C10 C3 C12 110.8(7) . . ?
C12 C3 C12 105.3(8) . 4 ?
O2 C2 C9 107.2(8) . . ?
O2 C2 C8 111.0(6) . . ?
O2 C2 C8 111.0(6) . 5 ?
C8 C2 C9 106.9(6) . . ?
C8 C2 C9 106.9(6) 5 . ?
C8 C2 C8 113.5(11) 5 . ?
C2 C9 H9A 109.5 . . ?
C2 C9 H9B 109.5 . . ?
C2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 C10 H10A 109.5 . . ?
C3 C10 H10B 109.5 . . ?
C3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O1 C1 C6 109.9(3) . 2 ?
O1 C1 C6 109.9(3) . 3 ?
O1 C1 C6 109.9(3) . . ?
C6 C1 C6 109.0(3) . 2 ?
C6 C1 C6 109.0(3) 2 3 ?
C6 C1 C6 109.0(3) . 3 ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C12 H12A 109.5 . . ?
C3 C12 H12B 109.5 . . ?
C3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O1 Li1 O2 99.9(3) . 3 ?
O1 Li1 O2 99.9(3) . . ?
O1 Li1 C8 115.9(3) . 5 ?
O1 Li1 C8 115.9(3) . 3 ?
O2 Li1 O2 93.9(4) 3 . ?
O2 Li1 C8 57.66(19) . 5 ?
O2 Li1 C8 57.66(19) 3 3 ?
O2 Li1 C8 136.4(4) . 3 ?
O2 Li1 C8 136.4(4) 3 5 ?
C8 Li1 C8 119.1(5) 5 3 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O2 C2 C9 0.1(10) 6 . . . ?
U1 O2 C2 C9 0.1(10) 4 . . . ?
U1 O2 C2 C9 0.1(10) . . . . ?
U1 O2 C2 C9 0.1(10) 2 . . . ?
U1 O2 C2 C9 0.1(10) 5 . . . ?
U1 O2 C2 C9 0.1(10) 3 . . . ?
U1 O2 C2 C8 116.4(7) . . . 5 ?
U1 O2 C2 C8 116.4(7) 2 . . 5 ?
U1 O2 C2 C8 -116.4(7) . . . . ?
U1 O2 C2 C8 116.4(7) 5 . . 5 ?
U1 O2 C2 C8 -116.4(7) 4 . . . ?
U1 O2 C2 C8 -116.4(7) 3 . . . ?
U1 O2 C2 C8 -116.4(7) 5 . . . ?
U1 O2 C2 C8 -116.4(7) 6 . . . ?
U1 O2 C2 C8 -116.4(7) 2 . . . ?
U1 O2 C2 C8 116.4(7) 3 . . 5 ?
U1 O2 C2 C8 116.4(7) 6 . . 5 ?
U1 O2 C2 C8 116.4(7) 4 . . 5 ?
Li1 O1 C1 C6 0.000(2) 6 . . 3 ?
Li1 O1 C1 C6 -120.0(3) 5 . . 2 ?
Li1 O1 C1 C6 -120.0(3) 6 . . . ?
Li1 O1 C1 C6 0.000(1) 3 . . 2 ?
Li1 O1 C1 C6 -120.0(3) . . . . ?
Li1 O1 C1 C6 120.0(3) 2 . . 3 ?
Li1 O1 C1 C6 120.0(3) 3 . . . ?
Li1 O1 C1 C6 -120.0(3) 2 . . 2 ?
Li1 O1 C1 C6 0.000(1) 4 . . 2 ?
Li1 O1 C1 C6 120.0(3) 4 . . . ?
Li1 O1 C1 C6 120.0(3) 5 . . 3 ?
Li1 O1 C1 C6 -120.0(3) 3 . . 3 ?
Li1 O1 C1 C6 0.000(2) . . . 3 ?
Li1 O1 C1 C6 120.0(3) 6 . . 2 ?
Li1 O1 C1 C6 -120.0(3) 4 . . 3 ?
Li1 O1 C1 C6 120.0(3) . . . 2 ?
Li1 O1 C1 C6 0.000(1) 5 . . . ?
Li1 O1 C1 C6 0.000(1) 2 . . . ?
Li1 O2 C2 C9 -136.9(3) 6 . . . ?
Li1 O2 C2 C9 -136.9(3) . . . . ?
Li1 O2 C2 C9 136.9(3) 5 . . . ?
Li1 O2 C2 C9 136.9(3) 2 . . . ?
Li1 O2 C2 C8 20.5(9) 2 . . . ?
Li1 O2 C2 C8 -106.7(7) 5 . . 5 ?
Li1 O2 C2 C8 -20.5(9) . . . 5 ?
Li1 O2 C2 C8 -106.7(7) 2 . . 5 ?
Li1 O2 C2 C8 106.7(6) 6 . . . ?
Li1 O2 C2 C8 -20.5(9) 6 . . 5 ?
Li1 O2 C2 C8 106.7(6) . . . . ?
Li1 O2 C2 C8 20.5(9) 5 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.685(9)
2 0.315(9)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_ali158_fullp21c
_database_code_depnum_ccdc_archive 'CCDC 2152022'
loop_
_audit_author_name
_audit_author_address
'Markus Zegke'
;University of Cologne
Germany
;
_audit_update_record             
;
2022-07-01 deposited with the CCDC.	2022-12-19 downloaded from the CCDC.
;
_audit_creation_date             2022-02-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H60 O6 Rb2 Th'
_chemical_formula_sum            'C30 H60 O6 Rb2 Th'
_chemical_formula_weight         919.76
_chemical_melting_point          ?
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'
Th Th -7.2400 8.8979 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.7518(4)
_cell_length_b                   32.6111(15)
_cell_length_c                   12.7501(6)
_cell_angle_alpha                90
_cell_angle_beta                 107.336(2)
_cell_angle_gamma                90
_cell_volume                     3870.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9763
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.477
_cell_measurement_theta_min      2.275
_shelx_estimated_absorpt_T_max   0.424
_shelx_estimated_absorpt_T_min   0.250
_exptl_absorpt_coefficient_mu    6.384
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5175
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0911 before and 0.0650 after correction.
The Ratio of minimum to maximum transmission is 0.6936.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1808
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -2.00 -1.00 0.0780
0.00 2.00 1.00 0.0810
-1.00 -3.00 3.00 0.1180
1.00 2.00 1.00 0.0590
-2.00 -3.00 -3.00 0.0930
0.00 2.00 -3.00 0.0810
-1.00 -3.00 1.00 0.0990
0.00 -2.00 3.00 0.1050
-1.00 -2.00 0.00 0.0940
-1.00 -1.00 -1.00 0.1000
-2.00 3.00 -1.00 0.1220
-2.00 -3.00 2.00 0.1160
1.00 -2.00 0.00 0.1120
0.00 -3.00 1.00 0.1030
2.00 1.00 -3.00 0.0730
1.00 -1.00 -1.00 0.0840
0.00 3.00 -1.00 0.1110

_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.224
_exptl_crystal_size_min          0.162
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            76412
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.523
_diffrn_reflns_theta_min         2.088
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10244
_reflns_number_total             11788
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.669
_refine_diff_density_min         -1.084
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         11788
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0245
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+3.3230P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0460
_refine_ls_wR_factor_ref         0.0474
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30)
2.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,
 H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C),
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24C,H24A,H24B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Th1 Th 0.53982(2) 0.37371(2) 0.75386(2) 0.01103(2) Uani 1 1 d . . . . .
Rb1 Rb 0.17379(2) 0.38047(2) 0.78653(2) 0.02132(5) Uani 1 1 d . . . . .
Rb2 Rb 0.26758(3) 0.36547(2) 0.48218(2) 0.02429(5) Uani 1 1 d . . . . .
O1 O 0.33523(17) 0.32942(5) 0.69094(14) 0.0171(3) Uani 1 1 d . . . . .
O2 O 0.56263(17) 0.36579(5) 0.58048(14) 0.0181(3) Uani 1 1 d . . . . .
O3 O 0.33934(16) 0.41698(5) 0.66625(13) 0.0159(3) Uani 1 1 d . . . . .
O4 O 0.70017(17) 0.42415(5) 0.79559(14) 0.0186(3) Uani 1 1 d . . . . .
O5 O 0.46401(17) 0.38296(5) 0.90549(13) 0.0183(3) Uani 1 1 d . . . . .
O6 O 0.69264(17) 0.32358(5) 0.82709(14) 0.0185(3) Uani 1 1 d . . . . .
C1 C 0.3041(2) 0.28723(7) 0.6869(2) 0.0186(5) Uani 1 1 d . . . . .
C2 C 0.3466(3) 0.26950(8) 0.8031(2) 0.0289(6) Uani 1 1 d . . . . .
H2A H 0.449485 0.273916 0.838322 0.043 Uiso 1 1 calc R U . . .
H2B H 0.325956 0.240041 0.799540 0.043 Uiso 1 1 calc R U . . .
H2C H 0.291603 0.283189 0.845980 0.043 Uiso 1 1 calc R U . . .
C3 C 0.3865(3) 0.26506(8) 0.6185(3) 0.0321(6) Uani 1 1 d . . . . .
H3A H 0.352663 0.274723 0.542345 0.048 Uiso 1 1 calc R U . . .
H3B H 0.370251 0.235456 0.620529 0.048 Uiso 1 1 calc R U . . .
H3C H 0.489430 0.270820 0.648905 0.048 Uiso 1 1 calc R U . . .
C4 C 0.1423(3) 0.28053(8) 0.6336(2) 0.0291(6) Uani 1 1 d . . . . .
H4A H 0.088877 0.293981 0.678022 0.044 Uiso 1 1 calc R U . . .
H4B H 0.121357 0.251081 0.629278 0.044 Uiso 1 1 calc R U . . .
H4C H 0.113407 0.292264 0.559459 0.044 Uiso 1 1 calc R U . . .
C5 C 0.6450(3) 0.36183(7) 0.5075(2) 0.0191(5) Uani 1 1 d . . . . .
C6 C 0.5771(3) 0.32901(9) 0.4211(2) 0.0311(6) Uani 1 1 d . . . . .
H6A H 0.567781 0.303282 0.458097 0.047 Uiso 1 1 calc R U . . .
H6B H 0.638322 0.324620 0.373561 0.047 Uiso 1 1 calc R U . . .
H6C H 0.481862 0.338216 0.376584 0.047 Uiso 1 1 calc R U . . .
C7 C 0.6479(3) 0.40277(8) 0.4501(2) 0.0310(6) Uani 1 1 d . . . . .
H7A H 0.549741 0.410621 0.408459 0.047 Uiso 1 1 calc R U . . .
H7B H 0.706306 0.400103 0.399820 0.047 Uiso 1 1 calc R U . . .
H7C H 0.689465 0.423860 0.505118 0.047 Uiso 1 1 calc R U . . .
C8 C 0.7969(3) 0.34861(9) 0.5711(2) 0.0286(6) Uani 1 1 d . . . . .
H8A H 0.839512 0.368918 0.628141 0.043 Uiso 1 1 calc R U . . .
H8B H 0.855338 0.346539 0.520644 0.043 Uiso 1 1 calc R U . . .
H8C H 0.793702 0.321868 0.605325 0.043 Uiso 1 1 calc R U . . .
C9 C 0.3146(3) 0.45927(7) 0.6436(2) 0.0189(5) Uani 1 1 d . . . . .
C10 C 0.1605(3) 0.46585(8) 0.5691(2) 0.0283(6) Uani 1 1 d . . . . .
H10A H 0.147646 0.451628 0.499107 0.042 Uiso 1 1 calc R U . . .
H10B H 0.142943 0.495242 0.555465 0.042 Uiso 1 1 calc R U . . .
H10C H 0.092453 0.454883 0.605107 0.042 Uiso 1 1 calc R U . . .
C11 C 0.4189(3) 0.47528(8) 0.5847(3) 0.0293(6) Uani 1 1 d . . . . .
H11A H 0.517758 0.470582 0.630742 0.044 Uiso 1 1 calc R U . . .
H11B H 0.403245 0.504722 0.570888 0.044 Uiso 1 1 calc R U . . .
H11C H 0.402618 0.460812 0.514706 0.044 Uiso 1 1 calc R U . . .
C12 C 0.3344(3) 0.48297(8) 0.7509(2) 0.0272(6) Uani 1 1 d . . . . .
H12A H 0.264266 0.473324 0.786662 0.041 Uiso 1 1 calc R U . . .
H12B H 0.319915 0.512306 0.734827 0.041 Uiso 1 1 calc R U . . .
H12C H 0.431810 0.478418 0.799921 0.041 Uiso 1 1 calc R U . . .
C13 C 0.8131(3) 0.45234(7) 0.8279(2) 0.0209(5) Uani 1 1 d . . . . .
C14 C 0.8685(3) 0.46197(8) 0.7302(2) 0.0279(6) Uani 1 1 d . . . . .
H14A H 0.896455 0.436430 0.701602 0.042 Uiso 1 1 calc R U . . .
H14B H 0.951950 0.480186 0.754094 0.042 Uiso 1 1 calc R U . . .
H14C H 0.792528 0.475461 0.672367 0.042 Uiso 1 1 calc R U . . .
C15 C 0.7609(3) 0.49190(8) 0.8673(3) 0.0310(6) Uani 1 1 d . . . . .
H15A H 0.684210 0.503962 0.807223 0.047 Uiso 1 1 calc R U . . .
H15B H 0.841030 0.511297 0.890853 0.047 Uiso 1 1 calc R U . . .
H15C H 0.724132 0.485847 0.929271 0.047 Uiso 1 1 calc R U . . .
C16 C 0.9349(3) 0.43355(9) 0.9207(2) 0.0296(6) Uani 1 1 d . . . A -1
H16A H 0.964213 0.407401 0.896065 0.044 Uiso 1 1 calc R U . A -1
H16B H 0.901536 0.428854 0.984976 0.044 Uiso 1 1 calc R U . A -1
H16C H 1.017011 0.452366 0.940373 0.044 Uiso 1 1 calc R U . A -1
C17 C 0.4924(3) 0.38977(7) 1.0183(2) 0.0194(5) Uani 1 1 d . . . . .
C18 C 0.4540(4) 0.35123(9) 1.0707(2) 0.0348(7) Uani 1 1 d . . . . .
H18A H 0.350373 0.346347 1.042238 0.052 Uiso 1 1 calc R U . . .
H18B H 0.481212 0.354765 1.150577 0.052 Uiso 1 1 calc R U . . .
H18C H 0.505832 0.327757 1.052944 0.052 Uiso 1 1 calc R U . . .
C19 C 0.6513(3) 0.39974(10) 1.0690(2) 0.0333(6) Uani 1 1 d . . . . .
H19A H 0.709421 0.376490 1.058345 0.050 Uiso 1 1 calc R U . . .
H19B H 0.670762 0.404982 1.147753 0.050 Uiso 1 1 calc R U . . .
H19C H 0.675704 0.424133 1.033373 0.050 Uiso 1 1 calc R U . . .
C20 C 0.4043(3) 0.42623(8) 1.0376(2) 0.0276(6) Uani 1 1 d . . . . .
H20A H 0.427051 0.450522 1.000659 0.041 Uiso 1 1 calc R U . . .
H20B H 0.427663 0.431568 1.116573 0.041 Uiso 1 1 calc R U . . .
H20C H 0.301701 0.419970 1.007761 0.041 Uiso 1 1 calc R U . . .
C21 C 0.7961(2) 0.29452(7) 0.8804(2) 0.0180(4) Uani 1 1 d . . . . .
C22 C 0.7817(3) 0.25614(8) 0.8083(2) 0.0278(6) Uani 1 1 d . . . . .
H22A H 0.686717 0.243864 0.797171 0.042 Uiso 1 1 calc R U . . .
H22B H 0.856136 0.236279 0.844610 0.042 Uiso 1 1 calc R U . . .
H22C H 0.793127 0.263763 0.736996 0.042 Uiso 1 1 calc R U . . .
C23 C 0.7748(3) 0.28278(8) 0.9909(2) 0.0250(5) Uani 1 1 d . . . . .
H23A H 0.786804 0.307156 1.037729 0.037 Uiso 1 1 calc R U . . .
H23B H 0.845961 0.262060 1.027025 0.037 Uiso 1 1 calc R U . . .
H23C H 0.677925 0.271634 0.978557 0.037 Uiso 1 1 calc R U . . .
C24 C 0.9461(3) 0.31303(9) 0.8994(3) 0.0314(6) Uani 1 1 d . . . B -1
H24C H 0.958919 0.320798 0.828635 0.047 Uiso 1 1 calc R U . B -1
H24A H 1.019078 0.292740 0.935485 0.047 Uiso 1 1 calc R U . B -1
H24B H 0.956280 0.337365 0.946164 0.047 Uiso 1 1 calc R U . B -1
C25 C 0.0310(3) 0.33001(9) 0.2459(2) 0.0296(6) Uani 1 1 d . . . . .
H25 H 0.015624 0.301219 0.243812 0.036 Uiso 1 1 calc R U . . .
C26 C -0.0528(3) 0.35566(9) 0.2872(2) 0.0308(6) Uani 1 1 d . . . . .
H26 H -0.126399 0.344426 0.313309 0.037 Uiso 1 1 calc R U . . .
C27 C -0.0307(3) 0.39741(9) 0.2910(2) 0.0316(6) Uani 1 1 d . . . . .
H27 H -0.088496 0.414846 0.320135 0.038 Uiso 1 1 calc R U . . .
C28 C 0.0758(3) 0.41391(9) 0.2524(2) 0.0346(7) Uani 1 1 d . . . . .
H28 H 0.090826 0.442714 0.254470 0.042 Uiso 1 1 calc R U . . .
C29 C 0.1606(3) 0.38828(10) 0.2106(2) 0.0365(7) Uani 1 1 d . . . . .
H29 H 0.234101 0.399537 0.184381 0.044 Uiso 1 1 calc R U . . .
C30 C 0.1382(3) 0.34664(9) 0.2072(2) 0.0312(6) Uani 1 1 d . . . . .
H30 H 0.196096 0.329145 0.178347 0.037 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Th1 Rb2 3.6931(3) . ?
Th1 O1 2.3993(16) . ?
Th1 O2 2.3013(16) . ?
Th1 O3 2.3999(15) . ?
Th1 O4 2.2222(15) . ?
Th1 O5 2.2862(16) . ?
Th1 O6 2.2217(15) . ?
Rb1 O1 2.8069(16) . ?
Rb1 O3 2.8021(16) . ?
Rb1 O5 2.7854(16) . ?
Rb2 O1 2.8029(17) . ?
Rb2 O2 2.7750(16) . ?
Rb2 O3 2.8001(16) . ?
Rb2 C25 3.405(3) . ?
Rb2 C26 3.378(3) . ?
Rb2 C27 3.356(3) . ?
Rb2 C28 3.363(3) . ?
Rb2 C29 3.388(3) . ?
Rb2 C30 3.410(3) . ?
O1 C1 1.406(3) . ?
O2 C5 1.405(3) . ?
O3 C9 1.415(3) . ?
O4 C13 1.399(3) . ?
O5 C17 1.400(3) . ?
O6 C21 1.403(3) . ?
C1 C2 1.528(4) . ?
C1 C3 1.532(4) . ?
C1 C4 1.537(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.537(4) . ?
C5 C7 1.527(3) . ?
C5 C8 1.524(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.535(3) . ?
C9 C11 1.525(3) . ?
C9 C12 1.532(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.531(4) . ?
C13 C15 1.526(3) . ?
C13 C16 1.533(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.521(4) . ?
C17 C19 1.526(4) . ?
C17 C20 1.529(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.534(3) . ?
C21 C23 1.533(3) . ?
C21 C24 1.534(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C25 H25 0.9500 . ?
C25 C26 1.379(4) . ?
C25 C30 1.393(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.377(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.384(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.389(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.374(4) . ?
C30 H30 0.9500 . ?

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
_geom_angle_publ_flag
O1 Th1 Rb2 49.37(4) . . ?
O1 Th1 O3 73.59(5) . . ?
O2 Th1 Rb2 48.63(4) . . ?
O2 Th1 O1 85.42(6) . . ?
O2 Th1 O3 85.26(6) . . ?
O3 Th1 Rb2 49.30(4) . . ?
O4 Th1 Rb2 122.43(4) . . ?
O4 Th1 O1 168.93(6) . . ?
O4 Th1 O2 92.89(6) . . ?
O4 Th1 O3 95.38(6) . . ?
O4 Th1 O5 94.68(6) . . ?
O5 Th1 Rb2 118.66(4) . . ?
O5 Th1 O1 85.18(6) . . ?
O5 Th1 O2 167.23(6) . . ?
O5 Th1 O3 83.81(6) . . ?
O6 Th1 Rb2 123.05(4) . . ?
O6 Th1 O1 94.84(6) . . ?
O6 Th1 O2 94.38(6) . . ?
O6 Th1 O3 168.42(6) . . ?
O6 Th1 O4 96.20(6) . . ?
O6 Th1 O5 95.00(6) . . ?
O3 Rb1 O1 61.66(5) . . ?
O5 Rb1 O1 69.11(5) . . ?
O5 Rb1 O3 68.16(5) . . ?
O1 Rb2 Th1 40.52(3) . . ?
O1 Rb2 C25 127.12(6) . . ?
O1 Rb2 C26 124.29(6) . . ?
O1 Rb2 C27 136.69(6) . . ?
O1 Rb2 C28 159.50(7) . . ?
O1 Rb2 C29 167.50(6) . . ?
O1 Rb2 C30 144.22(6) . . ?
O2 Rb2 Th1 38.49(3) . . ?
O2 Rb2 O1 69.74(5) . . ?
O2 Rb2 O3 69.67(5) . . ?
O2 Rb2 C25 137.64(6) . . ?
O2 Rb2 C26 160.01(6) . . ?
O2 Rb2 C27 152.21(6) . . ?
O2 Rb2 C28 128.64(6) . . ?
O2 Rb2 C29 115.01(6) . . ?
O2 Rb2 C30 118.76(6) . . ?
O3 Rb2 Th1 40.53(3) . . ?
O3 Rb2 O1 61.73(4) . . ?
O3 Rb2 C25 151.59(6) . . ?
O3 Rb2 C26 128.23(6) . . ?
O3 Rb2 C27 111.63(6) . . ?
O3 Rb2 C28 112.56(6) . . ?
O3 Rb2 C29 130.46(6) . . ?
O3 Rb2 C30 153.31(6) . . ?
C25 Rb2 Th1 164.32(5) . . ?
C25 Rb2 C30 23.58(7) . . ?
C26 Rb2 Th1 161.04(5) . . ?
C26 Rb2 C25 23.45(7) . . ?
C26 Rb2 C29 48.18(7) . . ?
C26 Rb2 C30 41.30(7) . . ?
C27 Rb2 Th1 152.12(5) . . ?
C27 Rb2 C25 41.47(7) . . ?
C27 Rb2 C26 23.59(7) . . ?
C27 Rb2 C28 23.78(7) . . ?
C27 Rb2 C29 41.71(8) . . ?
C27 Rb2 C30 48.25(7) . . ?
C28 Rb2 Th1 147.21(5) . . ?
C28 Rb2 C25 48.27(7) . . ?
C28 Rb2 C26 41.51(7) . . ?
C28 Rb2 C29 23.75(8) . . ?
C28 Rb2 C30 41.37(7) . . ?
C29 Rb2 Th1 149.20(5) . . ?
C29 Rb2 C25 41.34(7) . . ?
C29 Rb2 C30 23.32(7) . . ?
C30 Rb2 Th1 156.91(5) . . ?
Th1 O1 Rb1 90.91(5) . . ?
Th1 O1 Rb2 90.11(5) . . ?
Rb2 O1 Rb1 99.19(5) . . ?
C1 O1 Th1 138.57(13) . . ?
C1 O1 Rb1 116.96(13) . . ?
C1 O1 Rb2 112.86(13) . . ?
Th1 O2 Rb2 92.88(5) . . ?
C5 O2 Th1 152.23(14) . . ?
C5 O2 Rb2 114.88(13) . . ?
Th1 O3 Rb1 91.01(5) . . ?
Th1 O3 Rb2 90.17(5) . . ?
Rb2 O3 Rb1 99.38(5) . . ?
C9 O3 Th1 137.21(14) . . ?
C9 O3 Rb1 115.76(12) . . ?
C9 O3 Rb2 115.41(13) . . ?
C13 O4 Th1 173.20(15) . . ?
Th1 O5 Rb1 93.89(5) . . ?
C17 O5 Th1 151.12(14) . . ?
C17 O5 Rb1 114.95(13) . . ?
C21 O6 Th1 174.80(15) . . ?
O1 C1 C2 110.0(2) . . ?
O1 C1 C3 109.8(2) . . ?
O1 C1 C4 109.69(19) . . ?
C2 C1 C3 109.7(2) . . ?
C2 C1 C4 108.7(2) . . ?
C3 C1 C4 109.0(2) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O2 C5 C6 109.2(2) . . ?
O2 C5 C7 109.46(19) . . ?
O2 C5 C8 109.3(2) . . ?
C7 C5 C6 109.3(2) . . ?
C8 C5 C6 109.1(2) . . ?
C8 C5 C7 110.4(2) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O3 C9 C10 109.8(2) . . ?
O3 C9 C11 109.61(18) . . ?
O3 C9 C12 109.94(19) . . ?
C11 C9 C10 108.7(2) . . ?
C11 C9 C12 110.0(2) . . ?
C12 C9 C10 108.8(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O4 C13 C14 109.4(2) . . ?
O4 C13 C15 110.04(19) . . ?
O4 C13 C16 109.0(2) . . ?
C14 C13 C16 109.2(2) . . ?
C15 C13 C14 109.1(2) . . ?
C15 C13 C16 110.0(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O5 C17 C18 108.7(2) . . ?
O5 C17 C19 109.5(2) . . ?
O5 C17 C20 109.9(2) . . ?
C18 C17 C19 110.0(2) . . ?
C18 C17 C20 110.4(2) . . ?
C19 C17 C20 108.4(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O6 C21 C22 109.7(2) . . ?
O6 C21 C23 109.81(19) . . ?
O6 C21 C24 108.97(19) . . ?
C23 C21 C22 109.5(2) . . ?
C23 C21 C24 109.7(2) . . ?
C24 C21 C22 109.1(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24C C24 H24A 109.5 . . ?
H24C C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Rb2 C25 H25 114.8 . . ?
C26 C25 Rb2 77.18(16) . . ?
C26 C25 H25 120.3 . . ?
C26 C25 C30 119.5(3) . . ?
C30 C25 Rb2 78.39(16) . . ?
C30 C25 H25 120.3 . . ?
Rb2 C26 H26 114.1 . . ?
C25 C26 Rb2 79.36(16) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 Rb2 77.29(16) . . ?
C27 C26 C25 120.6(3) . . ?
C27 C26 H26 119.7 . . ?
Rb2 C27 H27 112.9 . . ?
C26 C27 Rb2 79.12(16) . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.8(3) . . ?
C28 C27 Rb2 78.40(16) . . ?
C28 C27 H27 120.1 . . ?
Rb2 C28 H28 113.5 . . ?
C27 C28 Rb2 77.82(16) . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 119.9(3) . . ?
C29 C28 Rb2 79.13(17) . . ?
C29 C28 H28 120.0 . . ?
Rb2 C29 H29 114.2 . . ?
C28 C29 Rb2 77.12(17) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 Rb2 79.23(16) . . ?
C30 C29 C28 120.0(3) . . ?
C30 C29 H29 120.0 . . ?
Rb2 C30 H30 115.2 . . ?
C25 C30 Rb2 78.03(16) . . ?
C25 C30 H30 119.9 . . ?
C29 C30 Rb2 77.46(16) . . ?
C29 C30 C25 120.2(3) . . ?
C29 C30 H30 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Th1 O1 C1 C2 60.0(3) . . . . ?
Th1 O1 C1 C3 -60.7(3) . . . . ?
Th1 O1 C1 C4 179.57(17) . . . . ?
Th1 O2 C5 C6 138.7(3) . . . . ?
Th1 O2 C5 C7 -101.6(3) . . . . ?
Th1 O2 C5 C8 19.4(4) . . . . ?
Th1 O3 C9 C10 172.23(16) . . . . ?
Th1 O3 C9 C11 52.9(3) . . . . ?
Th1 O3 C9 C12 -68.1(3) . . . . ?
Th1 O5 C17 C18 -111.1(3) . . . . ?
Th1 O5 C17 C19 9.1(4) . . . . ?
Th1 O5 C17 C20 128.0(3) . . . . ?
Rb1 O1 C1 C2 -67.1(2) . . . . ?
Rb1 O1 C1 C3 172.16(16) . . . . ?
Rb1 O1 C1 C4 52.5(2) . . . . ?
Rb1 O3 C9 C10 -64.4(2) . . . . ?
Rb1 O3 C9 C11 176.27(16) . . . . ?
Rb1 O3 C9 C12 55.3(2) . . . . ?
Rb1 O5 C17 C18 72.1(2) . . . . ?
Rb1 O5 C17 C19 -167.69(16) . . . . ?
Rb1 O5 C17 C20 -48.8(2) . . . . ?
Rb2 O1 C1 C2 178.79(15) . . . . ?
Rb2 O1 C1 C3 58.0(2) . . . . ?
Rb2 O1 C1 C4 -61.7(2) . . . . ?
Rb2 O2 C5 C6 -42.4(2) . . . . ?
Rb2 O2 C5 C7 77.3(2) . . . . ?
Rb2 O2 C5 C8 -161.73(15) . . . . ?
Rb2 O3 C9 C10 51.0(2) . . . . ?
Rb2 O3 C9 C11 -68.3(2) . . . . ?
Rb2 O3 C9 C12 170.69(15) . . . . ?
Rb2 C25 C26 C27 68.2(2) . . . . ?
Rb2 C25 C30 C29 -67.7(3) . . . . ?
Rb2 C26 C27 C28 69.7(2) . . . . ?
Rb2 C27 C28 C29 69.7(3) . . . . ?
Rb2 C28 C29 C30 69.3(3) . . . . ?
Rb2 C29 C30 C25 68.0(2) . . . . ?
C25 C26 C27 Rb2 -69.3(3) . . . . ?
C25 C26 C27 C28 0.4(4) . . . . ?
C26 C25 C30 Rb2 67.9(2) . . . . ?
C26 C25 C30 C29 0.2(4) . . . . ?
C26 C27 C28 Rb2 -70.1(2) . . . . ?
C26 C27 C28 C29 -0.4(4) . . . . ?
C27 C28 C29 Rb2 -69.0(2) . . . . ?
C27 C28 C29 C30 0.3(4) . . . . ?
C28 C29 C30 Rb2 -68.2(3) . . . . ?
C28 C29 C30 C25 -0.2(4) . . . . ?
C30 C25 C26 Rb2 -68.5(2) . . . . ?
C30 C25 C26 C27 -0.3(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_ali281_full
_database_code_depnum_ccdc_archive 'CCDC 2152021'
loop_
_audit_author_name
_audit_author_address
'Andreas Lichtenberg'
;University of Cologne
Germany
;
_audit_update_record             
;
2022-11-03 deposited with the CCDC.	2022-12-19 downloaded from the CCDC.
;
_audit_creation_date             2022-09-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H60 K2 O6 Th'
_chemical_formula_sum            'C30 H60 K2 O6 Th'
_chemical_formula_weight         827.02
_chemical_melting_point          ?
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'
K K 0.2009 0.2494 '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'
Th Th -7.2400 8.8979 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   9.8098(4)
_cell_length_b                   16.1242(8)
_cell_length_c                   12.6502(7)
_cell_angle_alpha                90
_cell_angle_beta                 110.473(2)
_cell_angle_gamma                90
_cell_volume                     1874.56(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9635
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      30.361
_cell_measurement_theta_min      2.280
_shelx_estimated_absorpt_T_max   0.726
_shelx_estimated_absorpt_T_min   0.528
_exptl_absorpt_coefficient_mu    4.233
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0716 before and 0.0610 after correction. The Ratio of minimum to maximum transmission is 0.8701. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.173
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.081
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            123113
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.033
_diffrn_reflns_theta_min         2.133
_diffrn_ambient_temperature      103.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5291
_reflns_number_total             5668
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.818
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         5668
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0195
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0270P)²+0.8730P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0461
_refine_ls_wR_factor_ref         0.0474
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C7(0.5) H7A(0.5) H7B(0.5) H7C(0.5) H14B(0.5) H14C(0.5)
3.a Me refined with riding coordinates:
 C14(H14A,H14B,H14C)
3.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C16(H16), C17(H17)
3.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,
 H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Th1 Th 0.48376(2) 0.250000 0.75649(2) 0.01147(3) Uani 1 2 d S T P . .
K1 K 0.13169(7) 0.250000 0.78123(6) 0.02201(12) Uani 1 2 d S T P . .
K2 K 0.20817(7) 0.250000 0.48402(5) 0.02270(12) Uani 1 2 d S T P . .
O1 O 0.64239(15) 0.35272(9) 0.81530(12) 0.0199(3) Uani 1 1 d . . . . .
O2 O 0.4090(2) 0.250000 0.90894(16) 0.0187(4) Uani 1 2 d S T P B .
O3 O 0.27558(15) 0.16219(9) 0.67480(12) 0.0178(3) Uani 1 1 d . . . . .
O4 O 0.4932(2) 0.250000 0.57753(17) 0.0197(4) Uani 1 2 d S T P . .
C1 C 0.7539(2) 0.41180(13) 0.84825(19) 0.0233(4) Uani 1 1 d . . . . .
C2 C 0.7289(3) 0.47654(18) 0.7548(3) 0.0450(7) Uani 1 1 d . . . . .
H2A H 0.723755 0.448855 0.684519 0.068 Uiso 1 1 calc GR . . . .
H2B H 0.809516 0.516308 0.776556 0.068 Uiso 1 1 calc GR . . . .
H2C H 0.637354 0.505884 0.743427 0.068 Uiso 1 1 calc GR . . . .
C3 C 0.8996(2) 0.36757(16) 0.8688(2) 0.0326(5) Uani 1 1 d . . . A -1
H3A H 0.918376 0.328730 0.931872 0.049 Uiso 1 1 calc GR . . A -1
H3B H 0.977985 0.408684 0.886862 0.049 Uiso 1 1 calc GR . . A -1
H3C H 0.895310 0.337075 0.800676 0.049 Uiso 1 1 calc GR . . A -1
C4 C 0.7583(3) 0.45394(19) 0.9578(3) 0.0438(7) Uani 1 1 d . . . . .
H4A H 0.663948 0.479910 0.946640 0.066 Uiso 1 1 calc GR . . . .
H4B H 0.834560 0.496415 0.978829 0.066 Uiso 1 1 calc GR . . . .
H4C H 0.779171 0.412486 1.018032 0.066 Uiso 1 1 calc GR . . . .
C5 C 0.4377(3) 0.250000 1.0255(2) 0.0229(6) Uani 1 2 d S T P . .
C6 C 0.5288(8) 0.3235(3) 1.0777(3) 0.131(3) Uani 1 1 d . . . . .
H6A H 0.620086 0.321419 1.062520 0.196 Uiso 1 1 calc GR . . . .
H6B H 0.550121 0.322947 1.159373 0.196 Uiso 1 1 calc GR . . . .
H6C H 0.475950 0.374369 1.045424 0.196 Uiso 1 1 calc GR . . . .
C7 C 0.3087(6) 0.2145(6) 1.0497(5) 0.072(3) Uani 0.5 1 d . . . B -1
H7A H 0.226306 0.252897 1.022092 0.108 Uiso 0.5 1 calc GR . . B -1
H7B H 0.334583 0.206777 1.131212 0.108 Uiso 0.5 1 calc GR . . B -1
H7C H 0.281716 0.160994 1.011406 0.108 Uiso 0.5 1 calc GR . . B -1
C8 C 0.2386(2) 0.07750(12) 0.66165(17) 0.0194(4) Uani 1 1 d . . . . .
C9 C 0.3104(3) 0.03165(16) 0.7733(2) 0.0350(6) Uani 1 1 d . . . . .
H9A H 0.416406 0.036193 0.796075 0.052 Uiso 1 1 calc GR . . . .
H9B H 0.282172 -0.026945 0.763842 0.052 Uiso 1 1 calc GR . . . .
H9C H 0.278582 0.056343 0.831622 0.052 Uiso 1 1 calc GR . . . .
C10 C 0.0728(2) 0.06876(15) 0.6263(2) 0.0275(5) Uani 1 1 d . . . . .
H10A H 0.041504 0.088072 0.687622 0.041 Uiso 1 1 calc GR . . . .
H10B H 0.045485 0.010423 0.609962 0.041 Uiso 1 1 calc GR . . . .
H10C H 0.025562 0.102197 0.558616 0.041 Uiso 1 1 calc GR . . . .
C11 C 0.2872(3) 0.03993(15) 0.5698(2) 0.0318(5) Uani 1 1 d . . . . .
H11A H 0.237477 0.068228 0.498061 0.048 Uiso 1 1 calc GR . . . .
H11B H 0.262685 -0.019213 0.561877 0.048 Uiso 1 1 calc GR . . . .
H11C H 0.392623 0.046662 0.590584 0.048 Uiso 1 1 calc GR . . . .
C12 C 0.5629(3) 0.250000 0.4975(2) 0.0217(6) Uani 1 2 d S T P . .
C13 C 0.5179(3) 0.17239(18) 0.4239(2) 0.0376(6) Uani 1 1 d . . . . .
H13A H 0.547161 0.122874 0.471447 0.056 Uiso 1 1 calc GR . . . .
H13B H 0.565709 0.172348 0.367640 0.056 Uiso 1 1 calc GR . . . .
H13C H 0.412123 0.172225 0.385600 0.056 Uiso 1 1 calc GR . . . .
C14 C 0.7275(4) 0.250000 0.5590(3) 0.0409(9) Uani 1 2 d S T P . .
H14A H 0.776767 0.250000 0.503666 0.061 Uiso 0.5 1 calc RS T P C -1
H14B H 0.755694 0.299625 0.606433 0.061 Uiso 0.5 1 calc R . . C -1
H14C H 0.755694 0.200375 0.606433 0.061 Uiso 0.5 1 calc R . . C -1
C15 C 0.0608(3) 0.20705(15) 0.20933(19) 0.0282(5) Uani 1 1 d . . . . .
H15 H 0.119380 0.177623 0.175988 0.034 Uiso 1 1 calc R . . . .
C16 C -0.0248(3) 0.16385(16) 0.25806(19) 0.0298(5) Uani 1 1 d . . . . .
H16 H -0.025280 0.104934 0.257583 0.036 Uiso 1 1 calc R . . . .
C17 C -0.1094(3) 0.20689(17) 0.3074(2) 0.0318(5) Uani 1 1 d . . . . .
H17 H -0.167422 0.177451 0.341168 0.038 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Th1 O1 2.2155(14) 4_565 ?
Th1 O1 2.2156(14) . ?
Th1 O2 2.2903(19) . ?
Th1 O3 2.4015(14) . ?
Th1 O3 2.4014(14) 4_565 ?
Th1 O4 2.2977(19) . ?
K1 O2 2.634(2) . ?
K1 O3 2.6719(15) . ?
K1 O3 2.6719(15) 4_565 ?
K2 O3 2.6740(15) . ?
K2 O3 2.6739(15) 4_565 ?
K2 O4 2.627(2) . ?
K2 C15 3.336(2) 4_565 ?
K2 C15 3.336(2) . ?
O1 C1 1.399(2) . ?
O2 C5 1.402(3) . ?
O2 C5 1.402(3) 4_565 ?
O3 C8 1.408(2) . ?
O4 C12 1.406(3) 4_565 ?
O4 C12 1.406(3) . ?
C1 C2 1.531(3) . ?
C1 C3 1.536(3) . ?
C1 C4 1.530(3) . ?
C5 C5 0.000(7) 4_565 ?
C5 C6 1.491(5) 4_565 ?
C5 C6 1.491(5) . ?
C5 C7 1.514(6) 4_565 ?
C5 C7 1.514(6) . ?
C8 C9 1.531(3) . ?
C8 C10 1.535(3) . ?
C8 C11 1.527(3) . ?
C12 C12 0.000(7) 4_565 ?
C12 C13 1.529(3) 4_565 ?
C12 C13 1.529(3) . ?
C12 C14 1.528(5) . ?
C15 C15 1.385(5) 4_565 ?
C15 C16 1.390(3) . ?
C16 C17 1.386(4) . ?
C17 C17 1.390(5) 4_565 ?

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
_geom_angle_publ_flag
O1 Th1 O1 96.77(8) 4_565 . ?
O1 Th1 O2 96.39(5) 4_565 . ?
O1 Th1 O2 96.39(5) . . ?
O1 Th1 O3 95.48(5) 4_565 . ?
O1 Th1 O3 95.48(5) . 4_565 ?
O1 Th1 O3 167.68(5) 4_565 4_565 ?
O1 Th1 O3 167.68(5) . . ?
O1 Th1 O4 93.74(5) 4_565 . ?
O1 Th1 O4 93.74(5) . . ?
O2 Th1 O3 83.56(5) . . ?
O2 Th1 O3 83.56(5) . 4_565 ?
O2 Th1 O4 164.71(7) . . ?
O3 Th1 O3 72.25(7) 4_565 . ?
O4 Th1 O3 84.10(5) . . ?
O4 Th1 O3 84.10(5) . 4_565 ?
O2 K1 K2 94.69(5) . 4_565 ?
O2 K1 O3 72.22(5) . 4_565 ?
O2 K1 O3 72.22(5) . . ?
O3 K1 K2 40.22(3) 4_565 4_565 ?
O3 K1 K2 40.22(3) . 4_565 ?
O3 K1 O3 64.00(6) . 4_565 ?
O3 K2 O3 63.94(6) 4_565 . ?
O3 K2 C15 158.48(5) 4_565 . ?
O3 K2 C15 135.27(5) . . ?
O3 K2 C15 158.48(5) . 4_565 ?
O3 K2 C15 135.27(5) 4_565 4_565 ?
O4 K2 O3 72.86(5) . 4_565 ?
O4 K2 O3 72.86(5) . . ?
O4 K2 C15 118.30(6) . . ?
O4 K2 C15 118.30(6) . 4_565 ?
C15 K2 C15 23.96(8) . 4_565 ?
C1 O1 Th1 173.15(13) . . ?
Th1 O2 K1 92.85(7) . 4_565 ?
Th1 O2 K1 92.85(7) . . ?
C5 O2 Th1 151.71(19) . . ?
C5 O2 Th1 151.71(19) 4_565 . ?
C5 O2 K1 115.45(17) 4_565 4_565 ?
C5 O2 K1 115.45(17) 4_565 . ?
C5 O2 K1 115.45(17) . . ?
C5 O2 K1 115.45(17) . 4_565 ?
Th1 O3 K1 89.45(4) . 4_565 ?
Th1 O3 K1 89.45(4) . . ?
Th1 O3 K2 88.90(4) . . ?
Th1 O3 K2 88.90(4) . 4_565 ?
K1 O3 K2 99.60(5) 4_565 . ?
K1 O3 K2 99.60(5) 4_565 4_565 ?
K1 O3 K2 99.60(5) . . ?
K1 O3 K2 99.60(5) . 4_565 ?
C8 O3 Th1 140.18(12) . . ?
C8 O3 K1 114.44(11) . . ?
C8 O3 K1 114.44(11) . 4_565 ?
C8 O3 K2 115.77(11) . 4_565 ?
C8 O3 K2 115.77(11) . . ?
Th1 O4 K2 92.32(7) . . ?
Th1 O4 K2 92.32(7) . 4_565 ?
C12 O4 Th1 155.07(19) . . ?
C12 O4 Th1 155.07(19) 4_565 . ?
C12 O4 K2 112.62(17) 4_565 . ?
C12 O4 K2 112.62(17) 4_565 4_565 ?
C12 O4 K2 112.62(17) . 4_565 ?
C12 O4 K2 112.62(17) . . ?
O1 C1 C2 109.66(19) . . ?
O1 C1 C3 108.56(18) . . ?
O1 C1 C4 110.09(19) . . ?
C2 C1 C3 109.6(2) . . ?
C4 C1 C2 110.0(2) . . ?
C4 C1 C3 108.9(2) . . ?
O2 C5 C6 109.5(2) . . ?
O2 C5 C6 109.5(2) . 4_565 ?
O2 C5 C7 109.7(3) . 4_565 ?
O2 C5 C7 109.7(3) . . ?
C6 C5 K1 126.2(3) 4_565 4_565 ?
C6 C5 K1 126.2(2) . 4_565 ?
C6 C5 C6 105.2(6) 4_565 . ?
C6 C5 C7 128.6(4) 4_565 4_565 ?
C6 C5 C7 128.6(4) . . ?
C6 C5 C7 91.4(4) 4_565 . ?
C6 C5 C7 91.4(4) . 4_565 ?
C7 C5 K1 69.9(2) . 4_565 ?
C7 C5 K1 69.9(2) 4_565 4_565 ?
K1 C8 K2 71.13(4) 4_565 4_565 ?
O3 C8 C9 110.06(17) . . ?
O3 C8 C10 109.06(17) . . ?
O3 C8 C11 109.79(17) . . ?
C9 C8 K1 95.49(14) . 4_565 ?
C9 C8 K2 151.55(14) . 4_565 ?
C9 C8 C10 108.88(18) . . ?
C10 C8 K1 75.63(12) . 4_565 ?
C10 C8 K2 92.40(13) . 4_565 ?
C11 C8 K1 149.90(15) . 4_565 ?
C11 C8 K2 78.88(13) . 4_565 ?
C11 C8 C9 110.2(2) . . ?
C11 C8 C10 108.83(18) . . ?
C8 C10 K1 78.87(11) . 4_565 ?
O4 C12 K2 45.10(13) . 4_565 ?
O4 C12 C13 109.20(17) . . ?
O4 C12 C13 109.20(17) . 4_565 ?
O4 C12 C14 109.1(3) . . ?
C13 C12 K2 84.15(16) 4_565 4_565 ?
C13 C12 K2 84.15(16) . 4_565 ?
C13 C12 C13 109.8(3) 4_565 . ?
C14 C12 K2 154.2(2) . 4_565 ?
C14 C12 C13 109.77(18) . 4_565 ?
C14 C12 C13 109.77(18) . . ?
C15 C15 K2 78.02(4) 4_565 . ?
C15 C15 K2 78.02(4) 4_565 4_565 ?
C15 C15 C16 120.07(15) 4_565 . ?
C16 C15 K2 75.58(13) . . ?
C16 C15 K2 75.58(13) . 4_565 ?
C15 C16 K2 80.18(14) . 4_565 ?
C17 C16 K2 74.94(14) . 4_565 ?
C17 C16 C15 119.9(2) . . ?
C16 C17 K2 80.42(14) . 4_565 ?
C16 C17 C17 120.04(15) . 4_565 ?
C17 C17 K2 77.50(5) 4_565 4_565 ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT220_mo_ali281_full      
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.8 Ratio 
RESPONSE: The assignment has been checked and is correct.
;
_vrf_PLAT242_mo_ali281_full      
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         C5 Check 
RESPONSE: This alert is due to the terminal t-butyl group
and does not affect the structural model.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_lichtenberg_ali239_0m
_database_code_depnum_ccdc_archive 'CCDC 2152024'
loop_
_audit_author_name
_audit_author_address
'Markus Zegke'
;University of Cologne
Germany
;
_audit_update_record             
;
2022-08-17 deposited with the CCDC.	2022-12-19 downloaded from the CCDC.
;
_audit_creation_date             2022-08-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H63 K1.82 O5.82 U0.91, K0.18 O0.18 U0.09'
_chemical_formula_sum            'C30 H63 K2 O6 U'
_chemical_formula_weight         836.03
_chemical_melting_point          ?
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'
K K 0.2009 0.2494 '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'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   9.7346(5)
_cell_length_b                   16.0792(8)
_cell_length_c                   12.6082(7)
_cell_angle_alpha                90
_cell_angle_beta                 110.060(2)
_cell_angle_gamma                90
_cell_volume                     1853.77(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9849
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.347
_cell_measurement_theta_min      2.534
_shelx_estimated_absorpt_T_max   0.873
_shelx_estimated_absorpt_T_min   0.584
_exptl_absorpt_coefficient_mu    4.637
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_correction_T_min  0.5506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0974 before and 0.0760 after correction. The Ratio of minimum to maximum transmission is 0.7373. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             842
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0866
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            86597
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.393
_diffrn_reflns_theta_min         2.136
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6622
_reflns_number_total             8015
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.337
_refine_diff_density_min         -5.291
_refine_diff_density_rms         0.231
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         8015
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0466
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0640P)²+7.6625P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1274
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 U2B-K1B \\sim U2B-K2B
 with sigma of 0.001
 K2A-K1A \\sim K1B-K2B
 with sigma of 0.001
3. Rigid bond restraints
 U2B, K2B, K1B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
O2B \\sim O2B: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
Uanis(K2B) \\sim Ueq, Uanis(K1B) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(U2B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O2B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Rigid body (RIGU) restrains
 C1, C4, C3, C2, O1A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Fixed Sof: U1A(0.455) K1A(0.455) K2A(0.455) O2A(0.91) C2(0.5) H2A(0.5)
 H2B(0.5) H2C(0.5) C3(0.5) H3A(0.5) H3B(0.5) H3C(0.5) C4(0.5) H4A(0.5) H4B(0.5)
 H4C(0.5) U2B(0.045) K2B(0.045) K1B(0.045) O2B(0.09)
7.a Ternary CH refined with riding coordinates:
 C16(H16), C17(H17), C18(H18)
7.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C13(H13A,H13B,H13C), C14(H14A,
 H14B,H14C), C15(H15A,H15B,H15C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
U1A U 0.48099(2) 0.250000 0.75532(2) 0.00777(6) Uani 0.91 2 d S T P A 1
K1A K 0.12968(18) 0.250000 0.78040(14) 0.0244(3) Uani 0.91 2 d DS T P A 1
K2A K 0.20993(18) 0.250000 0.48565(12) 0.0237(3) Uani 0.91 2 d DS T P A 1
O1A O 0.4099(6) 0.250000 0.9063(4) 0.0293(10) Uani 1 2 d S TU P A 1
O2A O 0.2790(4) 0.1628(2) 0.6769(3) 0.0199(6) Uani 0.91 1 d . . . A 1
O3A O 0.4978(6) 0.250000 0.5822(4) 0.0289(11) Uani 1 2 d S T P A 1
O4 O 0.6395(4) 0.3501(2) 0.8154(3) 0.0290(7) Uani 1 1 d . . . A 1
C1 C 0.4351(10) 0.250000 1.0207(6) 0.0316(13) Uani 1 2 d S TU P A 1
C2 C 0.460(3) 0.1672(11) 1.0715(14) 0.068(4) Uani 0.5 1 d . U . A 1
H2A H 0.439730 0.168031 1.142503 0.102 Uiso 0.5 1 calc GR . . A 1
H2B H 0.561918 0.150942 1.086642 0.102 Uiso 0.5 1 calc GR . . A 1
H2C H 0.394913 0.127186 1.019545 0.102 Uiso 0.5 1 calc GR . . A 1
C3 C 0.3079(19) 0.2902(12) 1.0426(13) 0.068(4) Uani 0.5 1 d . U . A 1
H3A H 0.320009 0.350722 1.044871 0.101 Uiso 0.5 1 calc GR . . A 1
H3B H 0.303808 0.270706 1.115143 0.101 Uiso 0.5 1 calc GR . . A 1
H3C H 0.216877 0.275266 0.982112 0.101 Uiso 0.5 1 calc GR . . A 1
C4 C 0.564(2) 0.3111(13) 1.0736(13) 0.071(4) Uani 0.5 1 d . U . A 1
H4A H 0.645908 0.296108 1.048556 0.107 Uiso 0.5 1 calc GR . . A 1
H4B H 0.595989 0.307627 1.156101 0.107 Uiso 0.5 1 calc GR . . A 1
H4C H 0.532510 0.367940 1.049430 0.107 Uiso 0.5 1 calc GR . . A 1
C5 C 0.2405(6) 0.0787(3) 0.6628(4) 0.0250(9) Uani 1 1 d . . . A 1
C6 C 0.3096(7) 0.0324(4) 0.7738(5) 0.0396(14) Uani 1 1 d . . . A 1
H6A H 0.415673 0.040905 0.800972 0.059 Uiso 1 1 calc GR . . A 1
H6B H 0.288192 -0.027158 0.761870 0.059 Uiso 1 1 calc GR . . A 1
H6C H 0.269269 0.053552 0.829851 0.059 Uiso 1 1 calc GR . . A 1
C7 C 0.0729(6) 0.0697(4) 0.6257(5) 0.0376(12) Uani 1 1 d . . . A 1
H7A H 0.039758 0.087734 0.687185 0.056 Uiso 1 1 calc GR . . A 1
H7B H 0.045662 0.011375 0.607450 0.056 Uiso 1 1 calc GR . . A 1
H7C H 0.026648 0.104246 0.558905 0.056 Uiso 1 1 calc GR . . A 1
C8 C 0.2902(8) 0.0402(4) 0.5709(6) 0.0423(15) Uani 1 1 d . . . A 1
H8A H 0.233531 0.064324 0.497551 0.064 Uiso 1 1 calc GR . . A 1
H8B H 0.274481 -0.020039 0.568841 0.064 Uiso 1 1 calc GR . . A 1
H8C H 0.394324 0.051779 0.587629 0.064 Uiso 1 1 calc GR . . A 1
C9 C 0.5661(9) 0.250000 0.5018(6) 0.0289(14) Uani 1 2 d S T P A 1
C10 C 0.5215(9) 0.1730(5) 0.4276(6) 0.0492(17) Uani 1 1 d . . . A 1
H10A H 0.541404 0.123159 0.475250 0.074 Uiso 1 1 calc GR . . A 1
H10B H 0.577644 0.170430 0.376285 0.074 Uiso 1 1 calc GR . . A 1
H10C H 0.416899 0.175744 0.383454 0.074 Uiso 1 1 calc GR . . A 1
C12 C 0.7489(6) 0.4108(3) 0.8477(5) 0.0283(10) Uani 1 1 d . . . A 1
C13 C 0.7221(9) 0.4733(4) 0.7500(8) 0.058(2) Uani 1 1 d . . . A 1
H13A H 0.722425 0.443851 0.682069 0.087 Uiso 1 1 calc GR . . A 1
H13B H 0.799639 0.515377 0.770740 0.087 Uiso 1 1 calc GR . . A 1
H13C H 0.627170 0.500428 0.735151 0.087 Uiso 1 1 calc GR . . A 1
C14 C 0.8951(7) 0.3672(5) 0.8698(6) 0.0451(15) Uani 1 1 d . . . A 1
H14A H 0.913603 0.329228 0.933959 0.068 Uiso 1 1 calc GR . . A 1
H14B H 0.973334 0.408753 0.886942 0.068 Uiso 1 1 calc GR . . A 1
H14C H 0.892248 0.335620 0.802588 0.068 Uiso 1 1 calc GR . . A 1
C15 C 0.7496(8) 0.4537(5) 0.9545(8) 0.061(2) Uani 1 1 d . . . A 1
H15A H 0.651937 0.475880 0.943574 0.091 Uiso 1 1 calc GR . . A 1
H15B H 0.820604 0.499328 0.972336 0.091 Uiso 1 1 calc GR . . A 1
H15C H 0.776711 0.413647 1.016904 0.091 Uiso 1 1 calc GR . . A 1
C16 C 0.8923(6) 0.2066(4) 1.3063(5) 0.0351(12) Uani 1 1 d . . . B 1
H16 H 0.819762 0.175661 1.331444 0.042 Uiso 1 1 calc R . . B 1
C17 C 0.9796(6) 0.1640(4) 1.2585(5) 0.0344(11) Uani 1 1 d . . . B 1
H17 H 0.972897 0.102019 1.252496 0.041 Uiso 1 1 calc R . . B 1
C18 C 1.0672(6) 0.2066(4) 1.2107(4) 0.0325(11) Uani 1 1 d . . . B 1
H18 H 1.126032 0.175411 1.172525 0.039 Uiso 1 1 calc R . . B 1
C11 C 0.7303(11) 0.250000 0.5628(9) 0.058(3) Uani 1 2 d S T P A 1
H11A H 0.779437 0.229488 0.511865 0.086 Uiso 1 1 calc GR . . A 1
H11B H 0.754231 0.213771 0.629185 0.086 Uiso 1 1 calc GR . . A 1
H11C H 0.763344 0.306742 0.586773 0.086 Uiso 1 1 calc GR . . A 1
U2B U 0.5536(3) 0.250000 0.7366(2) 0.0189(4) Uani 0.09 2 d DS TU P C 2
K2B K 0.7746(19) 0.250000 1.0075(8) 0.033(4) Uani 0.09 2 d DS TU P C 2
K1B K 0.8952(15) 0.250000 0.7302(14) 0.053(6) Uani 0.09 2 d DS TU P C 2
O2B O 0.753(5) 0.335(3) 0.827(4) 0.034(9) Uani 0.09 1 d . U . C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1A O1A 2.238(5) . ?
U1A O2A 2.341(3) 4_565 ?
U1A O2A 2.341(3) . ?
U1A O3A 2.244(5) . ?
U1A O4 2.178(3) . ?
U1A O4 2.178(3) 4_565 ?
K1A O1A 2.644(6) . ?
K1A O2A 2.661(4) . ?
K1A O2A 2.661(4) 4_565 ?
K1A H3C 2.42(10) 4_565 ?
K1A H7A 2.872(11) 4_565 ?
K2A K2A 0.000(4) 4_565 ?
K2A O2A 2.668(4) 4_565 ?
K2A O2A 2.668(4) . ?
K2A O3A 2.645(6) . ?
K2A H8A 2.994(6) 4_565 ?
K2A H10C 2.99(5) 4_565 ?
K2A C16 3.219(6) 1_454 ?
K2A C16 3.219(6) 4_464 ?
K2A C17 3.277(5) 4_464 ?
K2A C17 3.277(5) 1_454 ?
K2A C18 3.336(5) 1_454 ?
K2A C18 3.336(5) 4_464 ?
O1A C1 1.378(9) 4_565 ?
O1A C1 1.378(9) . ?
O2A C5 1.398(5) . ?
O3A C9 1.390(8) 4_565 ?
O3A C9 1.390(8) . ?
O4 C12 1.398(6) . ?
C1 C1 0.000(19) 4_565 ?
C1 C2 1.461(16) . ?
C1 C2 1.461(16) 4_565 ?
C1 C3 1.504(16) 4_565 ?
C1 C3 1.504(16) . ?
C1 C4 1.554(17) . ?
C1 C4 1.554(17) 4_565 ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C3 1.56(3) 4_565 ?
C2 H4C 1.02(10) 4_565 ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.523(7) . ?
C5 C7 1.542(8) . ?
C5 C8 1.530(8) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C9 0.000(17) 4_565 ?
C9 C10 1.523(8) . ?
C9 C10 1.523(8) 4_565 ?
C9 C11 1.518(13) . ?
C9 C11 1.518(13) 4_565 ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 C13 1.541(9) . ?
C12 C14 1.524(8) . ?
C12 C15 1.511(9) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C16 1.395(13) 4_565 ?
C16 H16 1.0000 . ?
C16 C17 1.381(9) . ?
C17 H17 1.0000 . ?
C17 C18 1.383(8) . ?
C18 C18 1.395(11) 4_565 ?
C18 H18 1.0000 . ?
C11 H11A 0.9800 4_565 ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 4_565 ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 H11C 0.9800 4_565 ?
U2B O2B 2.33(5) 4_565 ?
U2B O2B 2.33(5) . ?
K2B O2B 2.61(5) 4_565 ?
K2B O2B 2.61(5) . ?
K1B K1B 0.00(3) 4_565 ?
K1B O2B 2.54(5) 4_565 ?
K1B O2B 2.54(5) . ?

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
_geom_angle_publ_flag
O1A U1A O2A 84.21(15) . . ?
O1A U1A O2A 84.21(15) . 4_565 ?
O1A U1A O3A 167.0(2) . . ?
O2A U1A O2A 73.62(18) 4_565 . ?
O3A U1A O2A 85.42(15) . . ?
O3A U1A O2A 85.42(14) . 4_565 ?
O4 U1A O1A 95.35(14) 4_565 . ?
O4 U1A O1A 95.35(14) . . ?
O4 U1A O2A 95.53(14) . 4_565 ?
O4 U1A O2A 169.14(14) 4_565 4_565 ?
O4 U1A O2A 169.14(14) . . ?
O4 U1A O2A 95.53(14) 4_565 . ?
O4 U1A O3A 93.37(14) . . ?
O4 U1A O3A 93.37(14) 4_565 . ?
O4 U1A O4 95.3(2) . 4_565 ?
K2A K1A H3C 148.7(9) 4_565 4_565 ?
K2A K1A H7A 75.7(9) 4_565 4_565 ?
O1A K1A K2A 93.84(12) . 4_565 ?
O1A K1A O2A 70.74(12) . . ?
O1A K1A O2A 70.74(13) . 4_565 ?
O1A K1A H3C 56.8(4) . 4_565 ?
O1A K1A H7A 110.6(3) . 4_565 ?
O2A K1A O2A 63.60(14) 4_565 . ?
O2A K1A H3C 111.9(16) . 4_565 ?
O2A K1A H3C 123.3(10) 4_565 4_565 ?
O2A K1A H7A 57.4(5) 4_565 4_565 ?
O2A K1A H7A 114.8(8) . 4_565 ?
H7A K1A H3C 122.0 4_565 4_565 ?
O2A K2A O2A 63.41(15) 4_565 . ?
O2A K2A H8A 55.9(5) 4_565 4_565 ?
O2A K2A H8A 119.2(6) . 4_565 ?
O2A K2A H10C 127.0(3) . 4_565 ?
O2A K2A H10C 100.5(4) 4_565 4_565 ?
O2A K2A C16 113.84(14) . 1_454 ?
O2A K2A C16 129.19(15) . 4_464 ?
O2A K2A C16 113.84(14) 4_565 4_464 ?
O2A K2A C16 129.20(15) 4_565 1_454 ?
O2A K2A C17 116.92(13) . 1_454 ?
O2A K2A C17 153.67(15) . 4_464 ?
O2A K2A C17 153.67(15) 4_565 1_454 ?
O2A K2A C17 116.92(13) 4_565 4_464 ?
O2A K2A C18 159.20(12) 4_565 1_454 ?
O2A K2A C18 135.65(12) 4_565 4_464 ?
O2A K2A C18 135.65(12) . 1_454 ?
O2A K2A C18 159.20(12) . 4_464 ?
O3A K2A O2A 71.66(12) . . ?
O3A K2A O2A 71.66(12) . 4_565 ?
O3A K2A H8A 85.8(10) . 4_565 ?
O3A K2A H10C 55.5(3) . 4_565 ?
O3A K2A C16 159.09(15) . 1_454 ?
O3A K2A C16 159.09(15) . 4_464 ?
O3A K2A C17 134.57(15) . 1_454 ?
O3A K2A C17 134.57(15) . 4_464 ?
O3A K2A C18 118.43(16) . 1_454 ?
O3A K2A C18 118.43(16) . 4_464 ?
H8A K2A H10C 64.6 4_565 4_565 ?
C16 K2A H8A 81.8(10) 4_464 4_565 ?
C16 K2A H8A 106.9(10) 1_454 4_565 ?
C16 K2A H10C 103.8(3) 4_464 4_565 ?
C16 K2A H10C 114.27(19) 1_454 4_565 ?
C16 K2A C17 24.53(15) 4_464 4_464 ?
C16 K2A C17 43.37(15) 1_454 4_464 ?
C16 K2A C17 24.53(15) 1_454 1_454 ?
C16 K2A C17 43.37(15) 4_464 1_454 ?
C16 K2A C18 42.92(15) 1_454 1_454 ?
C16 K2A C18 42.92(15) 4_464 4_464 ?
C16 K2A C18 50.08(15) 1_454 4_464 ?
C16 K2A C18 50.08(15) 4_464 1_454 ?
C17 K2A H8A 118.8(9) 1_454 4_565 ?
C17 K2A H8A 68.9(9) 4_464 4_565 ?
C17 K2A H10C 98.8(3) 1_454 4_565 ?
C17 K2A H10C 79.3(3) 4_464 4_565 ?
C17 K2A C17 49.9(2) 1_454 4_464 ?
C17 K2A C18 24.13(14) 4_464 4_464 ?
C17 K2A C18 42.59(14) 4_464 1_454 ?
C17 K2A C18 24.13(14) 1_454 1_454 ?
C17 K2A C18 42.59(14) 1_454 4_464 ?
C18 K2A H8A 80.9(7) 4_464 4_565 ?
C18 K2A H8A 105.0(6) 1_454 4_565 ?
C18 K2A H10C 74.8(3) 1_454 4_565 ?
C18 K2A H10C 64.55(19) 4_464 4_565 ?
C18 K2A C18 24.1(2) 1_454 4_464 ?
U1A O1A K1A 92.62(18) . . ?
U1A O1A K1A 92.62(18) . 4_565 ?
C1 O1A U1A 153.5(5) . . ?
C1 O1A U1A 153.5(5) 4_565 . ?
C1 O1A K1A 113.9(5) 4_565 4_565 ?
C1 O1A K1A 113.9(5) . 4_565 ?
C1 O1A K1A 113.9(5) 4_565 . ?
C1 O1A K1A 113.9(5) . . ?
U1A O2A K1A 89.89(11) . 4_565 ?
U1A O2A K1A 89.89(11) . . ?
U1A O2A K2A 88.94(11) . . ?
U1A O2A K2A 88.94(11) . 4_565 ?
K1A O2A K2A 98.95(13) . 4_565 ?
K1A O2A K2A 98.95(13) . . ?
K1A O2A K2A 98.95(13) 4_565 . ?
K1A O2A K2A 98.95(13) 4_565 4_565 ?
C5 O2A U1A 141.5(3) . . ?
C5 O2A K1A 113.9(3) . . ?
C5 O2A K1A 113.9(3) . 4_565 ?
C5 O2A K2A 114.8(3) . . ?
C5 O2A K2A 114.8(3) . 4_565 ?
U1A O3A K2A 91.62(18) . 4_565 ?
U1A O3A K2A 91.62(18) . . ?
C9 O3A U1A 157.3(5) 4_565 . ?
C9 O3A U1A 157.3(5) . . ?
C9 O3A K2A 111.1(5) 4_565 4_565 ?
C9 O3A K2A 111.1(5) 4_565 . ?
C9 O3A K2A 111.1(5) . 4_565 ?
C9 O3A K2A 111.1(5) . . ?
C12 O4 U1A 174.3(4) . . ?
O1A C1 C2 113.7(7) . . ?
O1A C1 C2 113.7(7) . 4_565 ?
O1A C1 C3 109.3(8) . 4_565 ?
O1A C1 C3 109.3(8) . . ?
O1A C1 C4 106.0(8) . 4_565 ?
O1A C1 C4 106.0(8) . . ?
C2 C1 K1A 110.5(10) . 4_565 ?
C2 C1 K1A 110.5(10) 4_565 4_565 ?
C2 C1 C2 131.3(16) 4_565 . ?
C2 C1 C3 63.3(11) 4_565 . ?
C2 C1 C3 109.5(13) . . ?
C2 C1 C3 63.3(12) . 4_565 ?
C2 C1 C3 109.5(13) 4_565 4_565 ?
C2 C1 C4 113.5(14) 4_565 4_565 ?
C2 C1 C4 113.5(14) . . ?
C3 C1 K1A 69.2(7) 4_565 4_565 ?
C3 C1 K1A 69.2(7) . 4_565 ?
C3 C1 C3 50.9(16) 4_565 . ?
C3 C1 C4 142.1(11) 4_565 . ?
C3 C1 C4 104.3(11) 4_565 4_565 ?
C3 C1 C4 142.1(11) . 4_565 ?
C3 C1 C4 104.3(11) . . ?
C4 C1 K1A 134.9(8) . 4_565 ?
C4 C1 K1A 134.9(8) 4_565 4_565 ?
C4 C1 C4 78.3(18) . 4_565 ?
C1 C2 H2A 109.5 4_565 . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2B 109.5 4_565 . ?
C1 C2 H2C 109.5 . . ?
C1 C2 H2C 109.5 4_565 . ?
C1 C2 C3 59.7(10) 4_565 4_565 ?
C1 C2 C3 59.7(10) . 4_565 ?
C1 C2 H3A 95(3) . 4_565 ?
C1 C2 H3A 95(3) 4_565 4_565 ?
C1 C2 H4B 92(4) . 4_565 ?
C1 C2 H4B 92(4) 4_565 4_565 ?
C1 C2 H4C 114(5) . 4_565 ?
C1 C2 H4C 114(5) 4_565 4_565 ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2A C2 H3A 73.9 . 4_565 ?
H2A C2 H4B 75.1 . 4_565 ?
H2A C2 H4C 129.4 . 4_565 ?
H2B C2 H2C 109.5 . . ?
H2B C2 H3A 151.7 . 4_565 ?
H2B C2 H4B 47.2 . 4_565 ?
H2C C2 H3A 46.5 . 4_565 ?
H2C C2 H4B 153.7 . 4_565 ?
H2C C2 H4C 78.5 . 4_565 ?
C3 C2 H2A 74.7 4_565 . ?
C3 C2 H2B 169.0 4_565 . ?
C3 C2 H2C 77.8 4_565 . ?
C3 C2 H4B 127(3) 4_565 4_565 ?
C3 C2 H4C 151(6) 4_565 4_565 ?
H4B C2 H3A 148.8 4_565 4_565 ?
H4B C2 H4C 79.1 4_565 4_565 ?
H4C C2 H3A 124.3 4_565 4_565 ?
K1A C3 H3A 104.2 4_565 . ?
K1A C3 H3B 115(3) 4_565 4_565 ?
K1A C3 H3B 135.4 4_565 . ?
C1 C3 K1A 85.0(7) . 4_565 ?
C1 C3 K1A 85.0(7) 4_565 4_565 ?
C1 C3 H3A 109.5 4_565 . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 92(3) . 4_565 ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3B 92(3) 4_565 4_565 ?
C1 C3 H3B 109.5 4_565 . ?
C1 C3 H3C 109.5 . . ?
C1 C3 H3C 89(3) . 4_565 ?
C1 C3 H3C 109.5 4_565 . ?
C1 C3 H3C 89(3) 4_565 4_565 ?
H3A C3 H3B 137.1 . 4_565 ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 143.1 . 4_565 ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 70.6 4_565 4_565 ?
H3B C3 H3C 109.5 . . ?
H3B C3 H3C 92.7 . 4_565 ?
H3C C3 H3B 97.0 . 4_565 ?
C1 C4 H2B 128(9) . 4_565 ?
C1 C4 H2B 128(9) 4_565 4_565 ?
C1 C4 H4A 109.5 4_565 . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 4_565 . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
C1 C4 H4C 109.5 4_565 . ?
H4A C4 H2B 115.2 . 4_565 ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H2B 78.8 . 4_565 ?
H4B C4 H4C 109.5 . . ?
K1A C5 K2A 71.13(10) 4_565 4_565 ?
O2A C5 C6 110.0(4) . . ?
O2A C5 C7 109.8(5) . . ?
O2A C5 C8 110.3(4) . . ?
C6 C5 K1A 95.7(3) . 4_565 ?
C6 C5 K2A 152.5(3) . 4_565 ?
C6 C5 C7 108.7(4) . . ?
C6 C5 C8 110.1(5) . . ?
C7 C5 K1A 75.7(3) . 4_565 ?
C7 C5 K2A 91.8(3) . 4_565 ?
C8 C5 K1A 150.4(4) . 4_565 ?
C8 C5 K2A 79.3(3) . 4_565 ?
C8 C5 C7 108.0(5) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
K1A C7 H7A 48.2 4_565 . ?
K1A C7 H7B 156.9 4_565 . ?
K1A C7 H7C 86.9 4_565 . ?
C5 C7 K1A 78.5(3) . 4_565 ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O3A C9 K2A 46.5(4) . 4_565 ?
O3A C9 C10 110.0(5) . 4_565 ?
O3A C9 C10 110.0(5) . . ?
O3A C9 C11 108.3(7) . 4_565 ?
O3A C9 C11 108.3(7) . . ?
C10 C9 K2A 83.9(4) 4_565 4_565 ?
C10 C9 K2A 83.9(4) . 4_565 ?
C10 C9 C10 108.9(8) 4_565 . ?
C11 C9 K2A 154.8(5) . 4_565 ?
C11 C9 K2A 154.8(5) 4_565 4_565 ?
C11 C9 C10 109.9(5) 4_565 4_565 ?
C11 C9 C10 109.9(5) . 4_565 ?
C11 C9 C10 109.9(5) 4_565 . ?
C11 C9 C10 109.9(5) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10A 109.5 4_565 . ?
C9 C10 H10B 109.5 4_565 . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 4_565 . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O4 C12 C13 108.6(5) . . ?
O4 C12 C14 107.6(5) . . ?
O4 C12 C15 110.4(5) . . ?
C14 C12 C13 109.7(6) . . ?
C15 C12 C13 111.3(6) . . ?
C15 C12 C14 109.2(5) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
K1A C14 H14A 88.5 1_655 . ?
K1A C14 H14B 83.8 1_655 . ?
C12 C14 K1A 151.3(4) . 1_655 ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
K2A C16 H16 119.9 1_656 . ?
C16 C16 K2A 77.49(11) 4_565 1_656 ?
C16 C16 H16 119.9 4_565 . ?
C17 C16 K2A 80.1(3) . 1_656 ?
C17 C16 C16 119.8(4) . 4_565 ?
C17 C16 H16 119.9 . . ?
K2A C17 H17 119.6 1_656 . ?
C16 C17 K2A 75.4(3) . 1_656 ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.6(6) . . ?
C18 C17 K2A 80.4(3) . 1_656 ?
C18 C17 H17 119.6 . . ?
K2A C18 H18 120.1 1_656 . ?
C17 C18 K2A 75.5(3) . 1_656 ?
C17 C18 C18 119.7(4) . 4_565 ?
C17 C18 H18 120.1 . . ?
C18 C18 K2A 77.93(10) 4_565 1_656 ?
C18 C18 H18 120.1 4_565 . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11A 109.5(8) . 4_565 ?
C9 C11 H11A 109.5(8) 4_565 4_565 ?
C9 C11 H11A 109.5 4_565 . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11B 109.5(11) . 4_565 ?
C9 C11 H11B 109.5(11) 4_565 4_565 ?
C9 C11 H11B 109.5 4_565 . ?
C9 C11 H11C 109.5(3) . 4_565 ?
C9 C11 H11C 109.5(3) 4_565 4_565 ?
C9 C11 H11C 109.5 . . ?
C9 C11 H11C 109.5 4_565 . ?
H11A C11 H11B 137.2 . 4_565 ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 72.9 . 4_565 ?
H11A C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 4_565 4_565 ?
H11B C11 H11A 109.5 4_565 4_565 ?
H11B C11 H11A 137.2 . 4_565 ?
H11B C11 H11B 72.9 . 4_565 ?
H11B C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 4_565 4_565 ?
H11C C11 H11A 72.9 . 4_565 ?
H11C C11 H11C 137.2 . 4_565 ?
O2B U2B O2B 72(2) 4_565 . ?
O2B K2B O2B 63(2) . 4_565 ?
H11A K1B H11C 37.8 4_565 4_565 ?
H11B K1B H11A 35.6 4_565 4_565 ?
H11B K1B H11C 50.2 4_565 4_565 ?
O2B K1B O2B 65(2) . 4_565 ?
U2B O2B K2B 85.5(15) . . ?
U2B O2B K1B 87.1(15) . . ?
K1B O2B K2B 104.0(16) . . ?
K1B O2B K2B 104.0(16) 4_565 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1A O1A C1 K1A 180.000(10) . . . 4_565 ?
U1A O1A C1 C1 0(100) . . . 4_565 ?
U1A O1A C1 C2 84.4(12) . . . 4_565 ?
U1A O1A C1 C2 -84.4(12) . . . . ?
U1A O1A C1 C3 152.9(9) . . . . ?
U1A O1A C1 C3 -152.9(9) . . . 4_565 ?
U1A O1A C1 C4 41.1(10) . . . . ?
U1A O1A C1 C4 -41.1(10) . . . 4_565 ?
U1A O2A C5 K1A 123.6(5) . . . 4_565 ?
U1A O2A C5 K2A -123.3(5) . . . 4_565 ?
U1A O2A C5 C6 46.2(7) . . . . ?
U1A O2A C5 C7 165.7(4) . . . . ?
U1A O2A C5 C8 -75.4(6) . . . . ?
U1A O3A C9 K2A 180.000(6) . . . 4_565 ?
U1A O3A C9 C9 0.0(13) . . . 4_565 ?
U1A O3A C9 C10 -120.1(5) . . . 4_565 ?
U1A O3A C9 C10 120.1(5) . . . . ?
U1A O3A C9 C11 0.000(5) . . . . ?
U1A O3A C9 C11 0.000(5) . . . 4_565 ?
K1A O1A C1 K1A 0.000(2) . . . 4_565 ?
K1A O1A C1 C1 0(4) . . . 4_565 ?
K1A O1A C1 C1 0(4) 4_565 . . 4_565 ?
K1A O1A C1 C2 -95.6(12) . . . 4_565 ?
K1A O1A C1 C2 95.6(12) 4_565 . . . ?
K1A O1A C1 C2 95.6(12) . . . . ?
K1A O1A C1 C2 -95.6(12) 4_565 . . 4_565 ?
K1A O1A C1 C3 27.1(9) . . . 4_565 ?
K1A O1A C1 C3 -27.1(9) 4_565 . . . ?
K1A O1A C1 C3 27.1(9) 4_565 . . 4_565 ?
K1A O1A C1 C3 -27.1(9) . . . . ?
K1A O1A C1 C4 138.9(10) 4_565 . . 4_565 ?
K1A O1A C1 C4 -138.9(10) 4_565 . . . ?
K1A O1A C1 C4 138.9(10) . . . 4_565 ?
K1A O1A C1 C4 -138.9(10) . . . . ?
K1A O2A C5 K1A 0.000(1) . . . 4_565 ?
K1A O2A C5 K2A 113.1(3) 4_565 . . 4_565 ?
K1A O2A C5 K2A 113.1(3) . . . 4_565 ?
K1A O2A C5 C6 -77.4(5) 4_565 . . . ?
K1A O2A C5 C6 -77.4(5) . . . . ?
K1A O2A C5 C7 42.2(5) . . . . ?
K1A O2A C5 C7 42.2(5) 4_565 . . . ?
K1A O2A C5 C8 161.0(4) . . . . ?
K1A O2A C5 C8 161.0(4) 4_565 . . . ?
K1A C1 C2 C1 0(100) 4_565 . . 4_565 ?
K1A C1 C2 C3 -52.3(9) 4_565 . . 4_565 ?
K1A C1 C3 C1 0(100) 4_565 . . 4_565 ?
K1A C1 C4 C1 0(100) 4_565 . . 4_565 ?
K2A O2A C5 K1A -113.1(3) 4_565 . . 4_565 ?
K2A O2A C5 K1A -113.1(3) . . . 4_565 ?
K2A O2A C5 K2A 0.000(1) . . . 4_565 ?
K2A O2A C5 C6 169.5(4) . . . . ?
K2A O2A C5 C6 169.5(4) 4_565 . . . ?
K2A O2A C5 C7 -70.9(4) . . . . ?
K2A O2A C5 C7 -70.9(4) 4_565 . . . ?
K2A O2A C5 C8 48.0(5) 4_565 . . . ?
K2A O2A C5 C8 48.0(5) . . . . ?
K2A O3A C9 K2A 0.000(1) . . . 4_565 ?
K2A O3A C9 C9 0(100) . . . 4_565 ?
K2A O3A C9 C9 0(100) 4_565 . . 4_565 ?
K2A O3A C9 C10 -59.9(5) . . . . ?
K2A O3A C9 C10 59.9(5) . . . 4_565 ?
K2A O3A C9 C10 -59.9(5) 4_565 . . . ?
K2A O3A C9 C10 59.9(5) 4_565 . . 4_565 ?
K2A O3A C9 C11 180.000(2) . . . 4_565 ?
K2A O3A C9 C11 180.000(2) 4_565 . . . ?
K2A O3A C9 C11 180.000(2) 4_565 . . 4_565 ?
K2A O3A C9 C11 180.000(2) . . . . ?
K2A C5 C7 K1A -70.01(11) 4_565 . . 4_565 ?
K2A C9 C10 C9 0(100) 4_565 . . 4_565 ?
K2A C9 C11 C9 0(100) 4_565 . . 4_565 ?
K2A C16 C17 C18 -69.2(5) 1_656 . . . ?
K2A C17 C18 C18 -66.7(2) 1_656 . . 4_565 ?
O1A C1 C2 C1 0(100) . . . 4_565 ?
O1A C1 C2 C3 -100.5(11) . . . 4_565 ?
O1A C1 C3 K1A 20.0(6) . . . 4_565 ?
O1A C1 C3 C1 0(100) . . . 4_565 ?
O1A C1 C4 C1 0(100) . . . 4_565 ?
O2A C5 C7 K1A -29.1(3) . . . 4_565 ?
O3A C9 C10 C9 0(100) . . . 4_565 ?
O3A C9 C11 C9 0(100) . . . 4_565 ?
O4 C12 C14 K1A 61.6(10) . . . 1_655 ?
C1 O1A C1 K1A 0(100) 4_565 . . 4_565 ?
C1 O1A C1 C2 0(100) 4_565 . . . ?
C1 O1A C1 C2 0(100) 4_565 . . 4_565 ?
C1 O1A C1 C3 0(100) 4_565 . . . ?
C1 O1A C1 C3 0(41) 4_565 . . 4_565 ?
C1 O1A C1 C4 0(100) 4_565 . . 4_565 ?
C1 O1A C1 C4 0(100) 4_565 . . . ?
C1 C1 C2 C3 0.0(11) 4_565 . . 4_565 ?
C1 C1 C3 K1A 0.0(11) 4_565 . . 4_565 ?
C2 C1 C2 C1 0(100) 4_565 . . 4_565 ?
C2 C1 C2 C3 93(2) 4_565 . . 4_565 ?
C2 C1 C3 K1A 127.5(10) 4_565 . . 4_565 ?
C2 C1 C3 K1A -105.2(10) . . . 4_565 ?
C2 C1 C3 C1 0(49) 4_565 . . 4_565 ?
C2 C1 C3 C1 0(100) . . . 4_565 ?
C2 C1 C4 C1 0(100) 4_565 . . 4_565 ?
C2 C1 C4 C1 0(100) . . . 4_565 ?
C3 C1 C2 C1 0(100) 4_565 . . 4_565 ?
C3 C1 C2 C1 0(100) . . . 4_565 ?
C3 C1 C2 C3 22.0(10) . . . 4_565 ?
C3 C1 C3 K1A -79.6(4) 4_565 . . 4_565 ?
C3 C1 C3 C1 0(100) 4_565 . . 4_565 ?
C3 C1 C4 C1 0(100) 4_565 . . 4_565 ?
C3 C1 C4 C1 0(100) . . . 4_565 ?
C4 C1 C2 C1 0(100) . . . 4_565 ?
C4 C1 C2 C1 0(100) 4_565 . . 4_565 ?
C4 C1 C2 C3 172.0(18) 4_565 . . 4_565 ?
C4 C1 C2 C3 138.1(13) . . . 4_565 ?
C4 C1 C3 K1A 133.0(8) . . . 4_565 ?
C4 C1 C3 K1A -137.7(18) 4_565 . . 4_565 ?
C4 C1 C3 C1 0(100) . . . 4_565 ?
C4 C1 C3 C1 0(100) 4_565 . . 4_565 ?
C4 C1 C4 C1 0(100) 4_565 . . 4_565 ?
C6 C5 C7 K1A 91.2(4) . . . 4_565 ?
C8 C5 C7 K1A -149.4(4) . . . 4_565 ?
C9 O3A C9 K2A 0(100) 4_565 . . 4_565 ?
C9 O3A C9 C10 0(100) 4_565 . . 4_565 ?
C9 O3A C9 C10 0(72) 4_565 . . . ?
C9 O3A C9 C11 0(100) 4_565 . . 4_565 ?
C9 O3A C9 C11 0(100) 4_565 . . . ?
C10 C9 C10 C9 0(100) 4_565 . . 4_565 ?
C10 C9 C11 C9 0(100) . . . 4_565 ?
C10 C9 C11 C9 0(58) 4_565 . . 4_565 ?
C13 C12 C14 K1A -56.4(11) . . . 1_655 ?
C15 C12 C14 K1A -178.5(8) . . . 1_655 ?
C16 C16 C17 K2A 69.3(2) 4_565 . . 1_656 ?
C16 C16 C17 C18 0.1(7) 4_565 . . . ?
C16 C17 C18 K2A 66.6(5) . . . 1_656 ?
C16 C17 C18 C18 -0.1(7) . . . 4_565 ?
C11 C9 C10 C9 0(100) . . . 4_565 ?
C11 C9 C10 C9 0(100) 4_565 . . 4_565 ?
C11 C9 C11 C9 0(100) 4_565 . . 4_565 ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT971_mo_lichtenberg_ali239_0m 
;
PROBLEM: Check Calcd Resid. Dens.  0.47Ang From K2B             3.79 eA-3  
RESPONSE: This is due to the heavy atoms 
and the disorder and cannot be further modelled.
;
_vrf_PLAT972_mo_lichtenberg_ali239_0m 
;
PROBLEM: Check Calcd Resid. Dens.  0.88Ang From U1A            -4.94 eA-3  
RESPONSE: This is due to the heavy atoms 
and the disorder and cannot be further modelled.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_ali148a_0m
_database_code_depnum_ccdc_archive 'CCDC 2152020'
loop_
_audit_author_name
_audit_author_address
'Markus Zegke'
;University of Cologne
Germany
;
_audit_update_record             
;
2022-12-13 deposited with the CCDC.	2022-12-19 downloaded from the CCDC.
;
_audit_creation_date             2022-12-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H60 Cs2 O6 Th'
_chemical_formula_sum            'C30 H60 Cs2 O6 Th'
_chemical_formula_weight         1014.64
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Cs Cs -0.3680 2.1192 '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'
Th Th -7.2400 8.8979 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           145
_space_group_name_H-M_alt        'P 32'
_space_group_name_Hall           'P 32'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'

_cell_length_a                   10.8690(9)
_cell_length_b                   10.8690(9)
_cell_length_c                   28.752(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2941.6(6)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    9448
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.96
_cell_measurement_theta_min      3.82
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.664
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6104
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1432 before and 0.0949 after correction. The Ratio of minimum to maximum transmission is 0.8182. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.245
_exptl_crystal_size_mid          0.204
_exptl_crystal_size_min          0.149
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            246697
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.318
_diffrn_reflns_theta_min         2.125
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.987
_reflns_Friedel_fraction_full    0.962
_reflns_Friedel_fraction_max     0.984
_reflns_number_gt                18551
_reflns_number_total             18792
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.209
_refine_diff_density_min         -4.000
_refine_diff_density_rms         0.244
_refine_ls_abs_structure_details 
;
 Flack x determined using 8976 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0031(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         18792
_refine_ls_number_restraints     580
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0377
_refine_ls_restrained_S_all      1.160
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0665P)²+1.0636P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.0979
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.4932(19)
 0.5068(19)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H4A,H4B,H4C} of C4, {H5A,H5B,H5C} of C5
 At 1.5 times of:
  {H5A,H5B,H5C} of C5, {H3A,H3B,H3C} of C3, {H4A,H4B,H4C} of C4, {H5A,H5B,
  H5C} of C5, {H5A,H5B,H5C} of C5, {H5A,H5B,H5C} of C5, {H3A,H3B,H3C} of C3,
  {H4A,H4B,H4C} of C4, {H3A,H3B,H3C} of C3, {H3A,H3B,H3C} of C3, {H3A,H3B,H3C}
  of C3, {H4A,H4B,H4C} of C4, {H3A,H3B,H3C} of C3, {H4A,H4B,H4C} of C4, {H5A,
  H5B,H5C} of C5, {H4A,H4B,H4C} of C4
3. Restrained distances
 C1_8-C2_8 \\sim C2_8-C3_8 \\sim C3_8-C4_8 \\sim C4_8-C5_8 \\sim C5_8-C6_8
\\sim C6_8-C1_8
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01
All non-hydrogen atoms have similar U: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.005 and
sigma for terminal atoms of 0.01
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.02
5. Same fragment restrains
{O1_3, C2_3, C3_3, C4_3, C5_3}
{O1_4, C2_4, C3_4, C4_4, C5_4}
{O1_5, C2_5, C3_5, C4_5, C5_5}
{O1_6, C2_6, C3_6, C4_6, C5_6}
{O1_7, C2_7, C3_7, C4_7, C5_7}
as
{O1_2, C2_2, C3_2, C4_2, C5_2} sigma for 1-2: 0.02 1-3: 0.04
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6)
6.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C3(H3A,H3B,H3C), C4(H4A,
 H4B,H4C), C5(H5A,H5B,H5C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C),
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C3(H3A,H3B,H3C), C4(H4A,H4B,
 H4C), C5(H5A,H5B,H5C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Th1_1 Th 0.78075(2) 0.67018(4) 0.47712(2) 0.03010(4) Uani 1 1 d . U . . .
Cs1_1 Cs 1.18117(8) 0.88514(11) 0.51679(2) 0.05632(18) Uani 1 1 d . U . . .
Cs2_1 Cs 0.97048(11) 0.45738(11) 0.44145(3) 0.0640(2) Uani 1 1 d . U . . .
O1_2 O 0.6948(8) 0.7564(8) 0.4234(3) 0.0453(14) Uani 1 1 d D U . . .
C2_2 C 0.6309(11) 0.8078(10) 0.3914(3) 0.0501(15) Uani 1 1 d D U . . .
C3_2 C 0.643(2) 0.9425(15) 0.4088(6) 0.076(4) Uani 1 1 d D U . . .
H3A_2 H 0.577986 0.963066 0.391347 0.115 Uiso 1 1 calc GR . . . .
H3B_2 H 0.740746 1.020364 0.404610 0.115 Uiso 1 1 calc GR . . . .
H3C_2 H 0.618345 0.932582 0.441910 0.115 Uiso 1 1 calc GR . . . .
C4_2 C 0.4738(14) 0.6936(18) 0.3836(6) 0.087(4) Uani 1 1 d D U . . .
H4A_2 H 0.469204 0.612932 0.366764 0.130 Uiso 1 1 calc GR . . . .
H4B_2 H 0.426716 0.734196 0.365227 0.130 Uiso 1 1 calc GR . . . .
H4C_2 H 0.426003 0.661272 0.413656 0.130 Uiso 1 1 calc GR . . . .
C5_2 C 0.6863(15) 0.8094(17) 0.3417(4) 0.068(3) Uani 1 1 d D U . . .
H5A_2 H 0.652789 0.711735 0.331463 0.102 Uiso 1 1 calc GR . . . .
H5B_2 H 0.790363 0.862665 0.341724 0.102 Uiso 1 1 calc GR . . . .
H5C_2 H 0.650672 0.854967 0.320401 0.102 Uiso 1 1 calc GR . . . .
O1_3 O 0.6959(10) 0.4523(9) 0.4414(3) 0.0454(15) Uani 1 1 d D U . . .
C2_3 C 0.5829(11) 0.3289(10) 0.4233(3) 0.0437(15) Uani 1 1 d D U . . .
C3_3 C 0.4643(14) 0.3589(15) 0.4101(5) 0.059(3) Uani 1 1 d D U . . .
H3A_3 H 0.407171 0.294695 0.384940 0.088 Uiso 1 1 calc GR . . . .
H3B_3 H 0.505871 0.457542 0.399538 0.088 Uiso 1 1 calc GR . . . .
H3C_3 H 0.403684 0.343716 0.437174 0.088 Uiso 1 1 calc GR . . . .
C4_3 C 0.5338(17) 0.2119(12) 0.4579(5) 0.064(3) Uani 1 1 d D U . . .
H4A_3 H 0.466530 0.121783 0.443027 0.096 Uiso 1 1 calc GR . . . .
H4B_3 H 0.486865 0.230598 0.483807 0.096 Uiso 1 1 calc GR . . . .
H4C_3 H 0.615521 0.206350 0.469566 0.096 Uiso 1 1 calc GR . . . .
C5_3 C 0.6379(12) 0.2882(11) 0.3789(3) 0.052(2) Uani 1 1 d D U . . .
H5A_3 H 0.670554 0.365096 0.356042 0.062 Uiso 1 1 calc GR . . . .
H5B_3 H 0.560694 0.200621 0.365508 0.062 Uiso 1 1 calc GR . . . .
H5C_3 H 0.716876 0.273434 0.387410 0.062 Uiso 1 1 calc GR . . . .
O1_4 O 0.5972(9) 0.5942(10) 0.5240(3) 0.057(2) Uani 1 1 d D U . . .
C2_4 C 0.4713(10) 0.5527(12) 0.5497(4) 0.063(2) Uani 1 1 d D U . . .
C3_4 C 0.3798(16) 0.3893(15) 0.5478(5) 0.089(5) Uani 1 1 d D U . . .
H3A_4 H 0.353983 0.351545 0.579412 0.133 Uiso 1 1 calc GR . . . .
H3B_4 H 0.434018 0.350283 0.532851 0.133 Uiso 1 1 calc GR . . . .
H3C_4 H 0.293371 0.362281 0.529778 0.133 Uiso 1 1 calc GR . . . .
C4_4 C 0.3974(12) 0.6253(16) 0.5305(5) 0.084(4) Uani 1 1 d D U . . .
H4A_4 H 0.466353 0.726001 0.525500 0.127 Uiso 1 1 calc GR . . . .
H4B_4 H 0.324596 0.616529 0.552544 0.127 Uiso 1 1 calc GR . . . .
H4C_4 H 0.352439 0.581262 0.500881 0.127 Uiso 1 1 calc GR . . . .
C5_4 C 0.5140(15) 0.5946(15) 0.6011(4) 0.079(4) Uani 1 1 d D U . . .
H5A_4 H 0.507359 0.679030 0.608566 0.119 Uiso 1 1 calc GR . . . .
H5B_4 H 0.611859 0.615359 0.605855 0.119 Uiso 1 1 calc GR . . . .
H5C_4 H 0.449965 0.515927 0.621351 0.119 Uiso 1 1 calc GR . . . .
O1_5 O 0.9113(7) 0.8888(8) 0.5125(2) 0.0354(10) Uani 1 1 d D U . . .
C2_5 C 0.9182(11) 1.0131(9) 0.5305(3) 0.0414(15) Uani 1 1 d D U . . .
C3_5 C 0.9922(16) 1.1348(10) 0.4949(3) 0.051(2) Uani 1 1 d D U . . .
H3A_5 H 1.081547 1.141563 0.484784 0.077 Uiso 1 1 calc GR . . . .
H3B_5 H 1.012084 1.224583 0.509268 0.077 Uiso 1 1 calc GR . . . .
H3C_5 H 0.929986 1.115348 0.467902 0.077 Uiso 1 1 calc GR . . . .
C4_5 C 0.9984(12) 1.0630(11) 0.5753(3) 0.0478(18) Uani 1 1 d D U . . .
H4A_5 H 0.993200 0.981830 0.591987 0.057 Uiso 1 1 calc GR . . . .
H4B_5 H 0.956481 1.107075 0.594545 0.057 Uiso 1 1 calc GR . . . .
H4C_5 H 1.097952 1.132666 0.568822 0.057 Uiso 1 1 calc GR . . . .
C5_5 C 0.7698(13) 0.9907(16) 0.5399(5) 0.061(3) Uani 1 1 d D U . . .
H5A_5 H 0.727714 0.998007 0.510651 0.091 Uiso 1 1 calc GR . . . .
H5B_5 H 0.776801 1.063407 0.561653 0.091 Uiso 1 1 calc GR . . . .
H5C_5 H 0.709816 0.896322 0.553484 0.091 Uiso 1 1 calc GR . . . .
O1_6 O 0.9917(8) 0.7385(8) 0.4334(2) 0.0367(12) Uani 1 1 d D U . . .
C2_6 C 1.0546(11) 0.8064(11) 0.3911(3) 0.0504(16) Uani 1 1 d D U . . .
C3_6 C 1.0732(15) 0.9549(12) 0.3897(4) 0.059(3) Uani 1 1 d D U . . .
H3A_6 H 1.164018 1.020508 0.374891 0.089 Uiso 1 1 calc GR . . . .
H3B_6 H 1.072085 0.986935 0.421476 0.089 Uiso 1 1 calc GR . . . .
H3C_6 H 0.995355 0.952864 0.371834 0.089 Uiso 1 1 calc GR . . . .
C4_6 C 0.9636(13) 0.7117(12) 0.3526(3) 0.0534(19) Uani 1 1 d D U . . .
H4A_6 H 0.998021 0.760382 0.322741 0.080 Uiso 1 1 calc GR . . . .
H4B_6 H 0.865111 0.688822 0.357396 0.080 Uiso 1 1 calc GR . . . .
H4C_6 H 0.968085 0.623846 0.352574 0.080 Uiso 1 1 calc GR . . . .
C5_6 C 1.2012(13) 0.8188(15) 0.3830(4) 0.064(2) Uani 1 1 d D U . . .
H5A_6 H 1.188162 0.724591 0.376255 0.096 Uiso 1 1 calc GR . . . .
H5B_6 H 1.259773 0.857506 0.410907 0.096 Uiso 1 1 calc GR . . . .
H5C_6 H 1.248534 0.882182 0.356564 0.096 Uiso 1 1 calc GR . . . .
O1_7 O 0.9173(11) 0.5998(10) 0.5226(3) 0.0514(19) Uani 1 1 d D U . . .
C2_7 C 0.8916(14) 0.5413(13) 0.5684(4) 0.065(2) Uani 1 1 d D U . . .
C3_7 C 0.7528(16) 0.3953(14) 0.5679(4) 0.073(4) Uani 1 1 d D U . . .
H3A_7 H 0.672488 0.408747 0.560193 0.109 Uiso 1 1 calc GR . . . .
H3B_7 H 0.737660 0.351126 0.598662 0.109 Uiso 1 1 calc GR . . . .
H3C_7 H 0.760553 0.333784 0.544595 0.109 Uiso 1 1 calc GR . . . .
C4_7 C 0.8844(17) 0.6368(15) 0.6044(4) 0.067(3) Uani 1 1 d D U . . .
H4A_7 H 0.856665 0.700654 0.589728 0.100 Uiso 1 1 calc GR . . . .
H4B_7 H 0.977793 0.693054 0.619079 0.100 Uiso 1 1 calc GR . . . .
H4C_7 H 0.814120 0.579359 0.628124 0.100 Uiso 1 1 calc GR . . . .
C5_7 C 1.004(2) 0.503(2) 0.5797(7) 0.092(5) Uani 1 1 d D U . . .
H5A_7 H 0.973303 0.406710 0.568754 0.139 Uiso 1 1 calc GR . . . .
H5B_7 H 1.018754 0.507768 0.613472 0.139 Uiso 1 1 calc GR . . . .
H5C_7 H 1.093297 0.570370 0.564373 0.139 Uiso 1 1 calc GR . . . .
C1_8 C 0.9369(18) 0.3780(16) 0.2852(6) 0.076(3) Uani 1 1 d D U . . .
H1_8 H 0.865314 0.385985 0.268791 0.091 Uiso 1 1 calc R . . . .
C2_8 C 0.9051(16) 0.2493(15) 0.3066(7) 0.073(2) Uani 1 1 d D U . . .
H2_8 H 0.816691 0.164430 0.302507 0.088 Uiso 1 1 calc R . . . .
C3_8 C 1.0155(15) 0.2560(16) 0.3348(5) 0.069(2) Uani 1 1 d D U . . .
H3_8 H 0.998405 0.174426 0.352055 0.083 Uiso 1 1 calc R . . . .
C4_8 C 1.1465(16) 0.3772(16) 0.3380(6) 0.072(2) Uani 1 1 d D U . . .
H4_8 H 1.218496 0.377980 0.356877 0.087 Uiso 1 1 calc R . . . .
C5_8 C 1.1727(17) 0.4950(16) 0.3142(6) 0.078(3) Uani 1 1 d D U . . .
H5_8 H 1.262663 0.579287 0.316176 0.094 Uiso 1 1 calc R . . . .
C6_8 C 1.0699(17) 0.490(2) 0.2881(6) 0.080(3) Uani 1 1 d D U . . .
H6_8 H 1.091498 0.571873 0.270034 0.096 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Th1_1 Cs1_1 3.9412(8) . ?
Th1_1 Cs2_1 3.9273(9) . ?
Th1_1 O1_2 2.238(7) . ?
Th1_1 O1_3 2.309(8) . ?
Th1_1 O1_4 2.199(7) . ?
Th1_1 O1_5 2.307(7) . ?
Th1_1 O1_6 2.384(7) . ?
Th1_1 O1_7 2.373(8) . ?
Cs1_1 Cs2_1 4.5723(10) . ?
Cs1_1 O1_5 2.956(7) . ?
Cs1_1 C2_5 3.773(10) . ?
Cs1_1 C4_5 3.789(10) . ?
Cs1_1 O1_6 3.040(7) . ?
Cs1_1 C2_6 3.810(9) . ?
Cs1_1 O1_7 2.996(10) . ?
Cs1_1 C2_7 3.783(12) . ?
Cs1_1 C4_7 3.916(14) . ?
Cs1_1 C1_8 3.849(19) 3_775 ?
Cs1_1 C6_8 3.843(18) 3_775 ?
Cs2_1 O1_3 2.957(9) . ?
Cs2_1 C2_3 3.753(11) . ?
Cs2_1 C5_3 3.610(12) . ?
Cs2_1 O1_6 2.956(7) . ?
Cs2_1 C2_6 3.722(11) . ?
Cs2_1 C4_6 3.791(12) . ?
Cs2_1 C5_6 3.834(14) . ?
Cs2_1 O1_7 3.012(11) . ?
Cs2_1 C4_8 3.865(16) . ?
O1_2 C2_2 1.425(9) . ?
C2_2 C3_2 1.488(13) . ?
C2_2 C4_2 1.545(15) . ?
C2_2 C5_2 1.549(13) . ?
O1_3 C2_3 1.389(11) . ?
C2_3 C3_3 1.528(13) . ?
C2_3 C4_3 1.487(14) . ?
C2_3 C5_3 1.564(11) . ?
O1_4 C2_4 1.416(10) . ?
C2_4 C3_4 1.543(14) . ?
C2_4 C4_4 1.485(16) . ?
C2_4 C5_4 1.547(14) . ?
O1_5 C2_5 1.414(10) . ?
C2_5 C3_5 1.544(12) . ?
C2_5 C4_5 1.496(12) . ?
C2_5 C5_5 1.530(14) . ?
O1_6 C2_6 1.411(10) . ?
C2_6 C3_6 1.524(13) . ?
C2_6 C4_6 1.497(12) . ?
C2_6 C5_6 1.548(13) . ?
O1_7 C2_7 1.427(11) . ?
C2_7 C3_7 1.548(14) . ?
C2_7 C4_7 1.497(15) . ?
C2_7 C5_7 1.510(15) . ?
C1_8 C2_8 1.404(15) . ?
C1_8 C6_8 1.350(16) . ?
C2_8 C3_8 1.419(15) . ?
C3_8 C4_8 1.377(16) . ?
C4_8 C5_8 1.349(15) . ?
C5_8 C6_8 1.326(16) . ?

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
_geom_angle_publ_flag
Cs2_1 Th1_1 Cs1_1 71.054(15) . . ?
O1_2 Th1_1 Cs1_1 121.3(2) . . ?
O1_2 Th1_1 Cs2_1 121.2(2) . . ?
O1_2 Th1_1 O1_3 94.9(3) . . ?
O1_2 Th1_1 O1_5 92.5(3) . . ?
O1_2 Th1_1 O1_6 92.5(3) . . ?
O1_2 Th1_1 O1_7 167.0(3) . . ?
O1_3 Th1_1 Cs1_1 119.5(2) . . ?
O1_3 Th1_1 Cs2_1 48.5(2) . . ?
O1_3 Th1_1 O1_6 85.0(3) . . ?
O1_3 Th1_1 O1_7 84.7(3) . . ?
O1_4 Th1_1 Cs1_1 124.8(3) . . ?
O1_4 Th1_1 Cs2_1 125.7(3) . . ?
O1_4 Th1_1 O1_2 95.2(3) . . ?
O1_4 Th1_1 O1_3 93.8(3) . . ?
O1_4 Th1_1 O1_5 95.2(3) . . ?
O1_4 Th1_1 O1_6 172.3(3) . . ?
O1_4 Th1_1 O1_7 97.9(4) . . ?
O1_5 Th1_1 Cs1_1 48.21(18) . . ?
O1_5 Th1_1 Cs2_1 119.22(18) . . ?
O1_5 Th1_1 O1_3 167.74(18) . . ?
O1_5 Th1_1 O1_6 84.9(3) . . ?
O1_5 Th1_1 O1_7 85.8(3) . . ?
O1_6 Th1_1 Cs1_1 50.42(18) . . ?
O1_6 Th1_1 Cs2_1 48.66(17) . . ?
O1_7 Th1_1 Cs1_1 49.3(2) . . ?
O1_7 Th1_1 Cs2_1 50.0(3) . . ?
O1_7 Th1_1 O1_6 74.45(19) . . ?
Th1_1 Cs1_1 Cs2_1 54.331(17) . . ?
O1_5 Cs1_1 Th1_1 35.58(14) . . ?
O1_5 Cs1_1 Cs2_1 89.88(14) . . ?
O1_5 Cs1_1 C2_5 19.90(17) . . ?
O1_5 Cs1_1 C4_5 40.08(19) . . ?
O1_5 Cs1_1 O1_6 63.73(18) . . ?
O1_5 Cs1_1 C2_6 73.39(19) . . ?
O1_5 Cs1_1 O1_7 64.7(3) . . ?
O1_5 Cs1_1 C2_7 71.8(2) . . ?
O1_5 Cs1_1 C4_7 63.6(3) . . ?
O1_5 Cs1_1 C1_8 120.6(3) . 3_775 ?
O1_5 Cs1_1 C6_8 130.1(3) . 3_775 ?
C2_5 Cs1_1 Th1_1 55.48(14) . . ?
C2_5 Cs1_1 Cs2_1 109.75(14) . . ?
C2_5 Cs1_1 C4_5 22.83(18) . . ?
C2_5 Cs1_1 C2_6 85.8(2) . . ?
C2_5 Cs1_1 C2_7 85.0(3) . . ?
C2_5 Cs1_1 C4_7 70.8(3) . . ?
C2_5 Cs1_1 C1_8 103.7(3) . 3_775 ?
C2_5 Cs1_1 C6_8 117.4(3) . 3_775 ?
C4_5 Cs1_1 Th1_1 74.08(16) . . ?
C4_5 Cs1_1 Cs2_1 127.26(17) . . ?
C4_5 Cs1_1 C2_6 108.3(2) . . ?
C4_5 Cs1_1 C4_7 66.7(3) . . ?
C4_5 Cs1_1 C1_8 81.2(3) . 3_775 ?
C4_5 Cs1_1 C6_8 94.7(3) . 3_775 ?
O1_6 Cs1_1 Th1_1 37.18(13) . . ?
O1_6 Cs1_1 Cs2_1 39.64(13) . . ?
O1_6 Cs1_1 C2_5 80.6(2) . . ?
O1_6 Cs1_1 C4_5 103.1(2) . . ?
O1_6 Cs1_1 C2_6 20.01(18) . . ?
O1_6 Cs1_1 C2_7 77.3(2) . . ?
O1_6 Cs1_1 C4_7 92.1(2) . . ?
O1_6 Cs1_1 C1_8 175.7(3) . 3_775 ?
O1_6 Cs1_1 C6_8 157.1(3) . 3_775 ?
C2_6 Cs1_1 Th1_1 54.86(14) . . ?
C2_6 Cs1_1 Cs2_1 51.76(16) . . ?
C2_6 Cs1_1 C4_7 112.0(2) . . ?
C2_6 Cs1_1 C1_8 157.8(3) . 3_775 ?
C2_6 Cs1_1 C6_8 156.4(3) . 3_775 ?
O1_7 Cs1_1 Th1_1 36.94(15) . . ?
O1_7 Cs1_1 Cs2_1 40.6(2) . . ?
O1_7 Cs1_1 C2_5 82.3(2) . . ?
O1_7 Cs1_1 C4_5 91.6(3) . . ?
O1_7 Cs1_1 O1_6 56.95(17) . . ?
O1_7 Cs1_1 C2_6 76.7(2) . . ?
O1_7 Cs1_1 C2_7 20.4(2) . . ?
O1_7 Cs1_1 C4_7 38.6(2) . . ?
O1_7 Cs1_1 C1_8 124.1(3) . 3_775 ?
O1_7 Cs1_1 C6_8 108.9(3) . 3_775 ?
C2_7 Cs1_1 Th1_1 53.21(16) . . ?
C2_7 Cs1_1 Cs2_1 55.59(19) . . ?
C2_7 Cs1_1 C4_5 86.6(3) . . ?
C2_7 Cs1_1 C2_6 97.0(2) . . ?
C2_7 Cs1_1 C4_7 22.3(2) . . ?
C2_7 Cs1_1 C1_8 103.7(3) . 3_775 ?
C2_7 Cs1_1 C6_8 89.7(3) . 3_775 ?
C4_7 Cs1_1 Th1_1 59.52(19) . . ?
C4_7 Cs1_1 Cs2_1 77.46(18) . . ?
C1_8 Cs1_1 Th1_1 146.5(2) 3_775 . ?
C1_8 Cs1_1 Cs2_1 137.7(2) 3_775 . ?
C1_8 Cs1_1 C4_7 90.1(3) 3_775 . ?
C6_8 Cs1_1 Th1_1 141.1(3) 3_775 . ?
C6_8 Cs1_1 Cs2_1 117.6(2) 3_775 . ?
C6_8 Cs1_1 C4_7 81.7(3) 3_775 . ?
C6_8 Cs1_1 C1_8 20.2(2) 3_775 3_775 ?
Th1_1 Cs2_1 Cs1_1 54.615(17) . . ?
O1_3 Cs2_1 Th1_1 35.81(15) . . ?
O1_3 Cs2_1 Cs1_1 90.41(15) . . ?
O1_3 Cs2_1 C2_3 19.67(18) . . ?
O1_3 Cs2_1 C5_3 41.0(2) . . ?
O1_3 Cs2_1 C2_6 75.5(2) . . ?
O1_3 Cs2_1 C4_6 68.0(3) . . ?
O1_3 Cs2_1 C5_6 99.0(3) . . ?
O1_3 Cs2_1 O1_7 63.8(2) . . ?
O1_3 Cs2_1 C4_8 127.1(3) . . ?
C2_3 Cs2_1 Th1_1 55.47(13) . . ?
C2_3 Cs2_1 Cs1_1 110.03(13) . . ?
C2_3 Cs2_1 C4_6 75.5(3) . . ?
C2_3 Cs2_1 C5_6 111.0(3) . . ?
C2_3 Cs2_1 C4_8 113.5(3) . . ?
C5_3 Cs2_1 Th1_1 75.11(16) . . ?
C5_3 Cs2_1 Cs1_1 128.22(17) . . ?
C5_3 Cs2_1 C2_3 24.42(18) . . ?
C5_3 Cs2_1 C2_6 89.9(3) . . ?
C5_3 Cs2_1 C4_6 69.9(3) . . ?
C5_3 Cs2_1 C5_6 106.2(3) . . ?
C5_3 Cs2_1 C4_8 89.1(3) . . ?
O1_6 Cs2_1 Th1_1 37.26(14) . . ?
O1_6 Cs2_1 Cs1_1 41.00(14) . . ?
O1_6 Cs2_1 O1_3 64.9(2) . . ?
O1_6 Cs2_1 C2_3 82.3(2) . . ?
O1_6 Cs2_1 C5_3 91.6(2) . . ?
O1_6 Cs2_1 C2_6 20.58(16) . . ?
O1_6 Cs2_1 C4_6 38.16(18) . . ?
O1_6 Cs2_1 C5_6 40.0(2) . . ?
O1_6 Cs2_1 O1_7 57.65(16) . . ?
O1_6 Cs2_1 C4_8 112.4(3) . . ?
C2_6 Cs2_1 Th1_1 55.61(14) . . ?
C2_6 Cs2_1 Cs1_1 53.51(14) . . ?
C2_6 Cs2_1 C2_3 89.0(2) . . ?
C2_6 Cs2_1 C4_6 22.95(19) . . ?
C2_6 Cs2_1 C5_6 23.6(2) . . ?
C2_6 Cs2_1 C4_8 91.9(3) . . ?
C4_6 Cs2_1 Th1_1 62.55(16) . . ?
C4_6 Cs2_1 Cs1_1 76.13(15) . . ?
C4_6 Cs2_1 C5_6 36.7(3) . . ?
C4_6 Cs2_1 C4_8 80.7(3) . . ?
C5_6 Cs2_1 Th1_1 77.19(16) . . ?
C5_6 Cs2_1 Cs1_1 55.08(18) . . ?
C5_6 Cs2_1 C4_8 75.5(3) . . ?
O1_7 Cs2_1 Th1_1 37.13(15) . . ?
O1_7 Cs2_1 Cs1_1 40.32(19) . . ?
O1_7 Cs2_1 C2_3 80.3(2) . . ?
O1_7 Cs2_1 C5_3 104.3(2) . . ?
O1_7 Cs2_1 C2_6 77.89(19) . . ?
O1_7 Cs2_1 C4_6 93.9(2) . . ?
O1_7 Cs2_1 C5_6 90.5(2) . . ?
O1_7 Cs2_1 C4_8 163.0(3) . . ?
C4_8 Cs2_1 Th1_1 143.0(2) . . ?
C4_8 Cs2_1 Cs1_1 122.8(2) . . ?
C2_2 O1_2 Th1_1 175.7(7) . . ?
O1_2 C2_2 C3_2 110.4(9) . . ?
O1_2 C2_2 C4_2 109.8(9) . . ?
O1_2 C2_2 C5_2 109.7(8) . . ?
C3_2 C2_2 C4_2 111.0(12) . . ?
C3_2 C2_2 C5_2 117.1(11) . . ?
C4_2 C2_2 C5_2 98.1(10) . . ?
Th1_1 O1_3 Cs2_1 95.7(3) . . ?
C2_3 O1_3 Th1_1 149.7(7) . . ?
C2_3 O1_3 Cs2_1 114.6(6) . . ?
O1_3 C2_3 Cs2_1 45.8(5) . . ?
O1_3 C2_3 C3_3 108.7(8) . . ?
O1_3 C2_3 C4_3 110.0(9) . . ?
O1_3 C2_3 C5_3 107.4(8) . . ?
C3_3 C2_3 Cs2_1 149.9(7) . . ?
C3_3 C2_3 C5_3 109.9(9) . . ?
C4_3 C2_3 Cs2_1 94.7(8) . . ?
C4_3 C2_3 C3_3 111.6(11) . . ?
C4_3 C2_3 C5_3 109.2(10) . . ?
C5_3 C2_3 Cs2_1 72.7(6) . . ?
C2_3 C5_3 Cs2_1 82.9(5) . . ?
C2_4 O1_4 Th1_1 172.1(9) . . ?
O1_4 C2_4 C3_4 108.2(9) . . ?
O1_4 C2_4 C4_4 109.3(10) . . ?
O1_4 C2_4 C5_4 107.6(9) . . ?
C3_4 C2_4 C5_4 107.4(11) . . ?
C4_4 C2_4 C3_4 113.0(12) . . ?
C4_4 C2_4 C5_4 111.1(10) . . ?
Th1_1 O1_5 Cs1_1 96.2(2) . . ?
C2_5 O1_5 Th1_1 149.1(6) . . ?
C2_5 O1_5 Cs1_1 114.7(5) . . ?
O1_5 C2_5 Cs1_1 45.4(4) . . ?
O1_5 C2_5 C3_5 109.3(8) . . ?
O1_5 C2_5 C4_5 113.9(8) . . ?
O1_5 C2_5 C5_5 111.4(8) . . ?
C3_5 C2_5 Cs1_1 94.6(7) . . ?
C4_5 C2_5 Cs1_1 79.2(6) . . ?
C4_5 C2_5 C3_5 107.6(8) . . ?
C4_5 C2_5 C5_5 106.4(9) . . ?
C5_5 C2_5 Cs1_1 153.2(7) . . ?
C5_5 C2_5 C3_5 108.0(10) . . ?
C2_5 C4_5 Cs1_1 78.0(5) . . ?
Th1_1 O1_6 Cs1_1 92.40(19) . . ?
Th1_1 O1_6 Cs2_1 94.1(2) . . ?
Cs2_1 O1_6 Cs1_1 99.4(2) . . ?
C2_6 O1_6 Th1_1 139.2(6) . . ?
C2_6 O1_6 Cs1_1 112.5(6) . . ?
C2_6 O1_6 Cs2_1 112.0(5) . . ?
Cs2_1 C2_6 Cs1_1 74.73(19) . . ?
O1_6 C2_6 Cs1_1 47.5(4) . . ?
O1_6 C2_6 Cs2_1 47.4(4) . . ?
O1_6 C2_6 C3_6 110.4(8) . . ?
O1_6 C2_6 C4_6 107.3(8) . . ?
O1_6 C2_6 C5_6 112.6(9) . . ?
C3_6 C2_6 Cs1_1 86.8(6) . . ?
C3_6 C2_6 Cs2_1 157.6(6) . . ?
C3_6 C2_6 C5_6 108.5(10) . . ?
C4_6 C2_6 Cs1_1 153.5(6) . . ?
C4_6 C2_6 Cs2_1 81.1(6) . . ?
C4_6 C2_6 C3_6 113.7(10) . . ?
C4_6 C2_6 C5_6 104.3(8) . . ?
C5_6 C2_6 Cs1_1 83.3(6) . . ?
C5_6 C2_6 Cs2_1 82.2(7) . . ?
C2_6 C4_6 Cs2_1 75.9(6) . . ?
C2_6 C5_6 Cs2_1 74.2(6) . . ?
Th1_1 O1_7 Cs1_1 93.7(3) . . ?
Th1_1 O1_7 Cs2_1 92.9(3) . . ?
Cs1_1 O1_7 Cs2_1 99.1(3) . . ?
C2_7 O1_7 Th1_1 129.6(8) . . ?
C2_7 O1_7 Cs1_1 112.7(7) . . ?
C2_7 O1_7 Cs2_1 122.0(7) . . ?
O1_7 C2_7 Cs1_1 46.9(5) . . ?
O1_7 C2_7 C3_7 108.8(9) . . ?
O1_7 C2_7 C4_7 113.3(10) . . ?
O1_7 C2_7 C5_7 108.5(12) . . ?
C3_7 C2_7 Cs1_1 155.7(6) . . ?
C4_7 C2_7 Cs1_1 83.8(7) . . ?
C4_7 C2_7 C3_7 110.8(12) . . ?
C4_7 C2_7 C5_7 111.8(12) . . ?
C5_7 C2_7 Cs1_1 88.1(9) . . ?
C5_7 C2_7 C3_7 103.2(13) . . ?
C2_7 C4_7 Cs1_1 73.9(7) . . ?
C2_8 C1_8 Cs1_1 90.3(12) . 2_754 ?
C6_8 C1_8 Cs1_1 79.7(11) . 2_754 ?
C6_8 C1_8 C2_8 119.5(16) . . ?
C1_8 C2_8 C3_8 114.8(12) . . ?
C4_8 C3_8 C2_8 122.0(14) . . ?
C3_8 C4_8 Cs2_1 82.8(9) . . ?
C5_8 C4_8 Cs2_1 94.0(10) . . ?
C5_8 C4_8 C3_8 120.1(14) . . ?
C6_8 C5_8 C4_8 118.4(13) . . ?
C1_8 C6_8 Cs1_1 80.1(11) . 2_754 ?
C5_8 C6_8 Cs1_1 97.4(12) . 2_754 ?
C5_8 C6_8 C1_8 124.8(17) . . ?

