# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_Complex_2
_database_code_depnum_ccdc_archive 'CCDC 1518260'
_audit_update_record             
;
2017-01-09 deposited with the CCDC.
2017-01-12 downloaded from the CCDC.
;


#=====================================================================
# start Validation Reply Form

_vrf_PLAT910_Complex_2           
;
RESPONSE: 
Data completeness is 99.6%, which is enough 
to guarantee a very good data refinement.
;

_vrf_CHEMW03_Complex_2           
;
RESPONSE: 
In each unit cell, two severely disordered 
n-hexane molecules were removed by PLATON's 
SQUEEZE subroutine so it does not include 
in the structure model and _atom_site_* section 
of cif file. But the reported formula includes
 the solvents, which causes the discrepancy 
between calculated molecular weight and 
reported molecular weight.
;

_vrf_FORMU01_Complex_2           
;
RESPONSE: 
In each unit cell, two severely disordered
 n-hexane molecules were removed by PLATON's 
SQUEEZE subroutine so it does not include 
in the structure model and _atom_site_* 
section of cif file. But the reported formula
 includes the solvents, which causes the 
atom counts discrepancy.
;

_vrf_CELLZ01_Complex_2           
;
RESPONSE: 
In each unit cell, two severely disordered 
n-hexane molecules were removed by PLATON's 
SQUEEZE subroutine so it does not include 
in the structure model and _atom_site_* 
section of cif file. But the reported 
formula includes the solvents, which 
causes the formula discrepancy between 
the one calculated from atom_site data 
and the reported one.
;

_vrf_PLAT041_Complex_2           
;
RESPONSE: 
In each unit cell, two severely disordered
 n-hexane molecules were removed by PLATON's 
SQUEEZE subroutine so it does not include 
in the structure model and _atom_site_* 
section of cif file. But the reported formula
 includes the solvents, which causes the 
discrepancy between the calculated SumFormula 
and the reported SumFormula.
;

_vrf_PLAT042_Complex_2           
;
RESPONSE: 
In each unit cell, two severely disordered 
n-hexane molecules were removed by PLATON's 
SQUEEZE subroutine so it does not include 
in the structure model and _atom_site_* 
section of cif file. But the reported formula
 includes the solvents, which causes the 
discrepancy between the calculated 
MoietyFormula and the reported MoietyFormula.
;

_vrf_PLAT068_Complex_2           
;
RESPONSE: 
In each unit cell, two severely disordered
 n-hexane molecules were removed by PLATON's
 SQUEEZE subroutine so it does not include 
in the structure model and _atom_site_* 
section of cif file. The reported F000 
counts these two n-hexane molecules while 
the calculated F000 does not, which causes
 the discrepancy between these two.
;

_vrf_PLAT605_Complex_2           
;
RESPONSE: 
In each unit cell, two severely disordered
 n-hexane molecules were removed by PLATON's
 SQUEEZE subroutine, which left solvent accessible
 voids. 
;

_vrf_PLAT933_Complex_2           
;
RESPONSE: 
Reflections 1 1 2 and 0 2 2 are omitted 
during refinement since they are truncated
 by the beam stop.
;

_vrf_PLAT906_Complex_2           
;
RESPONSE:  The K value is large only for 
weak reflections with Fc/Fcmax 
lower than 0.021.
;
# end Validation Reply Form 
#=====================================================================


_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C70 H90 Cs5 Li3 O12'
_chemical_formula_sum            'C70 H90 Cs5 Li3 O12'
_chemical_formula_weight         1808.78

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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9515(7)
_cell_length_b                   15.5550(12)
_cell_length_c                   23.2268(17)
_cell_angle_alpha                85.201(2)
_cell_angle_beta                 82.849(2)
_cell_angle_gamma                85.634(2)
_cell_volume                     3547.1(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9064
_cell_measurement_theta_min      2.88
_cell_measurement_theta_max      30.52

_exptl_crystal_description       rod
_exptl_crystal_colour            black
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_F_000             1780
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.262
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    2.603
_shelx_estimated_absorpt_T_min   0.549
_shelx_estimated_absorpt_T_max   0.839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7160
_exptl_absorpt_correction_T_max  0.8351
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for 
absorption correction. Krause, L., 
Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            76943
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.841
_diffrn_reflns_theta_max         26.453
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             14578
_reflns_number_gt                10270
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;

_computing_data_collection       'APEX2 v.2016.1-0 (Bruker AXS Inc., 2016)'
_computing_cell_refinement       'SAINT V.8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V.8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Xshell v.6.3.1 (Bruker AXS Inc., 2016)'
_computing_publication_material  'APEX2 v.2016.1-0 (Bruker AXS Inc., 2016)'


_refine_special_details          
;
reflections 1 1 2 and 0 2 2 are omitted during 
refinement since they are truncated by the beam stop
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0681P)²+37.8363P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14578
_refine_ls_number_parameters     1017
_refine_ls_number_restraints     1451
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0740
_refine_ls_wR_factor_ref         0.1872
_refine_ls_wR_factor_gt          0.1673
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      0.985
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Cs1 Cs 0.52863(8) 0.35491(7) 0.92735(3) 0.0835(3) Uani 1 1 d . . . . .
Cs2 Cs 0.75451(7) 0.43124(4) 0.66233(3) 0.05332(18) Uani 1 1 d . . . . .
Cs3 Cs 1.01986(6) 0.21001(6) 0.74598(3) 0.0653(2) Uani 1 1 d . . . . .
Cs4 Cs 0.75895(9) -0.00745(5) 0.82513(3) 0.0706(2) Uani 1 1 d . . . . .
Cs5 Cs 0.66249(6) 0.09698(4) 0.55278(2) 0.04312(16) Uani 1 1 d . . . . .
Li1 Li 0.3945(15) 0.3183(10) 0.7067(7) 0.045(4) Uani 1 1 d . . . . .
Li2 Li 0.6446(14) 0.2146(10) 0.7444(6) 0.040(3) Uani 1 1 d . . . . .
Li3 Li 0.3968(16) 0.1128(11) 0.7817(7) 0.048(4) Uani 1 1 d . . . . .
C1 C 0.8764(9) 0.3517(7) 0.8469(4) 0.047(2) Uani 1 1 d . U . . .
H1 H 0.947530 0.388306 0.849105 0.056 Uiso 1 1 calc R U . . .
C2 C 0.5503(8) 0.3341(6) 0.7895(3) 0.0352(16) Uani 1 1 d . U . . .
C3 C 0.6873(8) 0.2345(6) 0.8369(4) 0.0382(17) Uani 1 1 d . U . . .
C4 C 0.6828(8) 0.3157(6) 0.8056(4) 0.0357(16) Uani 1 1 d . U . . .
C5 C 0.7714(9) 0.3829(6) 0.8123(4) 0.0436(18) Uani 1 1 d . U . . .
C6 C 0.7804(9) 0.2075(6) 0.8779(4) 0.0427(18) Uani 1 1 d . U . . .
C7 C 0.2697(9) 0.3441(6) 0.7935(4) 0.0453(19) Uani 1 1 d . U . . .
H7 H 0.175066 0.349186 0.790410 0.054 Uiso 1 1 calc R U . . .
C8 C 0.5581(8) 0.2011(6) 0.8396(3) 0.0367(16) Uani 1 1 d . U . . .
C9 C 0.2793(9) 0.1912(6) 0.8509(4) 0.0447(19) Uani 1 1 d . U . . .
H9 H 0.185122 0.182775 0.853850 0.054 Uiso 1 1 calc R U . . .
C10 C 0.4904(9) 0.4183(6) 0.7758(4) 0.0420(18) Uani 1 1 d . U . . .
C11 C 0.5069(10) 0.1363(6) 0.8819(4) 0.0440(19) Uani 1 1 d . U . . .
C12 C 0.3284(8) 0.2645(6) 0.8165(4) 0.0396(17) Uani 1 1 d . U . . .
C13 C 0.4743(8) 0.2623(5) 0.8101(3) 0.0342(16) Uani 1 1 d . U . . .
C14 C 0.3655(10) 0.1282(6) 0.8820(4) 0.048(2) Uani 1 1 d . U . . .
H14 H 0.325603 0.079749 0.903199 0.058 Uiso 1 1 calc R U . . .
C15 C 0.8808(9) 0.2695(7) 0.8781(4) 0.047(2) Uani 1 1 d . U . . .
H15 H 0.954018 0.254423 0.900407 0.057 Uiso 1 1 calc R U . . .
C16 C 0.5837(11) 0.4830(7) 0.7772(5) 0.054(2) Uani 1 1 d . U . . .
H16 H 0.555943 0.540962 0.765581 0.064 Uiso 1 1 calc R U . . .
C17 C 0.7326(10) 0.1410(6) 0.9181(4) 0.050(2) Uani 1 1 d . U . . .
H17 H 0.790802 0.117293 0.945654 0.060 Uiso 1 1 calc R U . . .
C18 C 0.3496(9) 0.4184(6) 0.7745(4) 0.0459(19) Uani 1 1 d . U . . .
H18 H 0.303531 0.470081 0.760246 0.055 Uiso 1 1 calc R U . . .
C19 C 0.7150(10) 0.4665(6) 0.7949(4) 0.051(2) Uani 1 1 d . U . . .
H19 H 0.768949 0.514329 0.795094 0.061 Uiso 1 1 calc R U . . .
C20 C 0.6032(11) 0.1063(6) 0.9206(4) 0.051(2) Uani 1 1 d . U . . .
H20 H 0.580384 0.061126 0.949407 0.061 Uiso 1 1 calc R U . . .
C21 C 0.7360(8) 0.1989(6) 0.6506(4) 0.0406(17) Uani 1 1 d . U . . .
C22 C 0.5996(8) 0.2323(6) 0.6493(3) 0.0355(16) Uani 1 1 d . U . . .
C23 C 0.5551(9) 0.2960(6) 0.6066(4) 0.0405(18) Uani 1 1 d . U . . .
C24 C 0.5155(8) 0.1697(5) 0.6782(3) 0.0332(15) Uani 1 1 d . U . . .
C25 C 0.5988(8) 0.0982(5) 0.6975(4) 0.0351(16) Uani 1 1 d . U . . .
C26 C 0.5539(10) 0.0133(6) 0.7103(4) 0.0435(19) Uani 1 1 d . U . . .
C27 C 0.4105(9) 0.3028(6) 0.6079(4) 0.0424(18) Uani 1 1 d . U . . .
H27 H 0.369748 0.350429 0.586545 0.051 Uiso 1 1 calc R U . . .
C28 C 0.8428(10) 0.0508(7) 0.6726(4) 0.052(2) Uani 1 1 d . U . . .
C29 C 0.9612(9) 0.1651(8) 0.6074(5) 0.059(2) Uani 1 1 d . U . . .
H29 H 1.043064 0.181303 0.584925 0.071 Uiso 1 1 calc R U . . .
C30 C 0.8452(9) 0.2259(7) 0.6088(4) 0.049(2) Uani 1 1 d . U . . .
C31 C 0.3242(9) 0.0860(6) 0.6960(4) 0.0423(18) Uani 1 1 d . U . . .
H31 H 0.229004 0.080482 0.700387 0.051 Uiso 1 1 calc R U . . .
C32 C 0.3229(9) 0.2399(6) 0.6404(4) 0.0400(18) Uani 1 1 d . U . . .
H32 H 0.227626 0.248575 0.639414 0.048 Uiso 1 1 calc R U . . .
C33 C 0.7995(11) -0.0336(7) 0.6882(5) 0.061(2) Uani 1 1 d . U . . .
H33 H 0.866322 -0.080623 0.686853 0.073 Uiso 1 1 calc R U . . .
C34 C 0.7354(8) 0.1165(6) 0.6805(4) 0.0410(17) Uani 1 1 d . U . . .
C35 C 0.4113(10) 0.0116(6) 0.7127(4) 0.0456(19) Uani 1 1 d . U . . .
H35 H 0.370708 -0.040874 0.725949 0.055 Uiso 1 1 calc R U . . .
C36 C 0.9602(10) 0.0827(8) 0.6376(5) 0.060(2) Uani 1 1 d . U . . .
H36 H 1.041570 0.046395 0.634552 0.073 Uiso 1 1 calc R U . . .
C37 C 0.3737(8) 0.1666(6) 0.6734(4) 0.0374(17) Uani 1 1 d . U . . .
C38 C 0.8021(11) 0.2909(7) 0.5680(4) 0.056(2) Uani 1 1 d . U . . .
H38 H 0.869199 0.313734 0.539231 0.068 Uiso 1 1 calc R U . . .
C39 C 0.6646(11) 0.3254(7) 0.5664(4) 0.052(2) Uani 1 1 d . U . . .
H39 H 0.645898 0.369710 0.537249 0.062 Uiso 1 1 calc R U . . .
C40 C 0.6636(12) -0.0520(6) 0.7057(5) 0.057(2) Uani 1 1 d . U . . .
H40 H 0.643496 -0.110647 0.714925 0.068 Uiso 1 1 calc R U . . .
O1 O 0.2244(17) 0.3857(12) 0.9799(7) 0.073(5) Uani 0.694(17) 1 d D U P A 1
O2 O 0.4099(15) 0.4306(14) 1.0557(9) 0.079(4) Uani 0.694(17) 1 d D U P A 1
O3 O 0.6605(16) 0.3298(16) 1.0442(8) 0.063(5) Uani 0.694(17) 1 d D U P A 1
C41 C 0.145(3) 0.390(3) 0.9339(13) 0.078(10) Uani 0.694(17) 1 d D U P A 1
H41A H 0.162669 0.337619 0.913117 0.117 Uiso 0.694(17) 1 calc R U P A 1
H41B H 0.167035 0.440641 0.907054 0.117 Uiso 0.694(17) 1 calc R U P A 1
H41C H 0.048429 0.396090 0.949369 0.117 Uiso 0.694(17) 1 calc R U P A 1
C42 C 0.1877(19) 0.434(2) 1.0256(10) 0.071(5) Uani 0.694(17) 1 d D U P A 1
H42A H 0.095523 0.419068 1.042408 0.085 Uiso 0.694(17) 1 calc R U P A 1
H42B H 0.179324 0.495267 1.009556 0.085 Uiso 0.694(17) 1 calc R U P A 1
C43 C 0.2646(16) 0.4321(17) 1.0711(8) 0.088(5) Uani 0.694(17) 1 d D U P A 1
H43A H 0.243622 0.380219 1.097448 0.106 Uiso 0.694(17) 1 calc R U P A 1
H43B H 0.235864 0.483347 1.093307 0.106 Uiso 0.694(17) 1 calc R U P A 1
C44 C 0.4635(16) 0.3823(11) 1.1015(7) 0.069(4) Uani 0.694(17) 1 d D U P A 1
H44A H 0.432684 0.322834 1.104458 0.083 Uiso 0.694(17) 1 calc R U P A 1
H44B H 0.430548 0.408608 1.138436 0.083 Uiso 0.694(17) 1 calc R U P A 1
C45 C 0.615(2) 0.3790(17) 1.0919(9) 0.065(5) Uani 0.694(17) 1 d D U P A 1
H45A H 0.645905 0.438336 1.084020 0.078 Uiso 0.694(17) 1 calc R U P A 1
H45B H 0.652722 0.352391 1.127204 0.078 Uiso 0.694(17) 1 calc R U P A 1
C46 C 0.801(2) 0.308(3) 1.0393(18) 0.071(10) Uani 0.694(17) 1 d D U P A 1
H46A H 0.828511 0.277586 1.004006 0.106 Uiso 0.694(17) 1 calc R U P A 1
H46B H 0.822697 0.270367 1.073396 0.106 Uiso 0.694(17) 1 calc R U P A 1
H46C H 0.849917 0.360741 1.037163 0.106 Uiso 0.694(17) 1 calc R U P A 1
O1X O 0.233(3) 0.423(2) 0.9676(12) 0.047(7) Uani 0.306(17) 1 d D U P A 2
O2X O 0.407(3) 0.416(3) 1.057(2) 0.081(8) Uani 0.306(17) 1 d D U P A 2
O3X O 0.671(4) 0.340(4) 1.030(2) 0.070(10) Uani 0.306(17) 1 d D U P A 2
C41X C 0.139(7) 0.375(6) 0.945(2) 0.049(12) Uani 0.306(17) 1 d D U P A 2
H41D H 0.175237 0.361109 0.904924 0.073 Uiso 0.306(17) 1 calc R U P A 2
H41E H 0.052460 0.408592 0.944008 0.073 Uiso 0.306(17) 1 calc R U P A 2
H41F H 0.125887 0.320707 0.969023 0.073 Uiso 0.306(17) 1 calc R U P A 2
C42X C 0.198(3) 0.446(5) 1.0235(19) 0.066(7) Uani 0.306(17) 1 d D U P A 2
H42C H 0.169394 0.393730 1.048148 0.080 Uiso 0.306(17) 1 calc R U P A 2
H42D H 0.118817 0.488129 1.023947 0.080 Uiso 0.306(17) 1 calc R U P A 2
C43X C 0.300(3) 0.481(2) 1.0490(13) 0.057(6) Uani 0.306(17) 1 d D U P A 2
H43C H 0.262122 0.502423 1.087107 0.068 Uiso 0.306(17) 1 calc R U P A 2
H43D H 0.335877 0.530718 1.023639 0.068 Uiso 0.306(17) 1 calc R U P A 2
C44X C 0.520(3) 0.440(2) 1.0791(18) 0.081(7) Uani 0.306(17) 1 d D U P A 2
H44C H 0.492315 0.464167 1.117134 0.097 Uiso 0.306(17) 1 calc R U P A 2
H44D H 0.565391 0.484227 1.052282 0.097 Uiso 0.306(17) 1 calc R U P A 2
C45X C 0.615(4) 0.361(4) 1.0865(19) 0.068(8) Uani 0.306(17) 1 d D U P A 2
H45C H 0.687307 0.373875 1.109493 0.081 Uiso 0.306(17) 1 calc R U P A 2
H45D H 0.565034 0.312937 1.107073 0.081 Uiso 0.306(17) 1 calc R U P A 2
C46X C 0.795(6) 0.290(6) 1.032(4) 0.057(13) Uani 0.306(17) 1 d D U P A 2
H46D H 0.824805 0.268310 0.993862 0.085 Uiso 0.306(17) 1 calc R U P A 2
H46E H 0.782024 0.240790 1.061206 0.085 Uiso 0.306(17) 1 calc R U P A 2
H46F H 0.863593 0.325513 1.042759 0.085 Uiso 0.306(17) 1 calc R U P A 2
O12 O 1.0271(14) -0.0832(10) 0.8848(8) 0.087(4) Uani 0.625(10) 1 d D U P B 1
O13 O 0.7683(12) -0.1183(8) 0.9444(5) 0.069(3) Uani 0.625(10) 1 d D U P B 1
O14 O 0.5691(13) -0.1523(8) 0.8755(5) 0.061(3) Uani 0.625(10) 1 d D U P B 1
C59 C 1.116(3) -0.021(2) 0.8584(15) 0.129(11) Uani 0.625(10) 1 d D U P B 1
H59A H 1.203430 -0.049483 0.843817 0.194 Uiso 0.625(10) 1 calc R U P B 1
H59B H 1.130994 0.019408 0.887104 0.194 Uiso 0.625(10) 1 calc R U P B 1
H59C H 1.076371 0.011771 0.825899 0.194 Uiso 0.625(10) 1 calc R U P B 1
C60 C 0.991(2) -0.0823(16) 0.9439(9) 0.089(5) Uani 0.625(10) 1 d D U P B 1
H60A H 0.954238 -0.023211 0.952709 0.107 Uiso 0.625(10) 1 calc R U P B 1
H60B H 1.073022 -0.095436 0.963750 0.107 Uiso 0.625(10) 1 calc R U P B 1
C61 C 0.894(2) -0.1407(17) 0.9674(10) 0.086(5) Uani 0.625(10) 1 d D U P B 1
H61A H 0.879505 -0.139570 1.010294 0.103 Uiso 0.625(10) 1 calc R U P B 1
H61B H 0.926995 -0.200065 0.957901 0.103 Uiso 0.625(10) 1 calc R U P B 1
C62 C 0.666(2) -0.1737(15) 0.9632(8) 0.071(5) Uani 0.625(10) 1 d D U P B 1
H62A H 0.646042 -0.175478 1.006137 0.085 Uiso 0.625(10) 1 calc R U P B 1
H62B H 0.695525 -0.232949 0.952269 0.085 Uiso 0.625(10) 1 calc R U P B 1
C63 C 0.541(2) -0.1424(17) 0.9359(7) 0.070(5) Uani 0.625(10) 1 d D U P B 1
H63A H 0.463722 -0.176662 0.952903 0.084 Uiso 0.625(10) 1 calc R U P B 1
H63B H 0.516790 -0.080923 0.942880 0.084 Uiso 0.625(10) 1 calc R U P B 1
C64 C 0.4529(17) -0.1267(14) 0.8470(8) 0.076(6) Uani 0.625(10) 1 d D U P B 1
H64A H 0.474952 -0.132544 0.805107 0.115 Uiso 0.625(10) 1 calc R U P B 1
H64B H 0.424231 -0.066356 0.853680 0.115 Uiso 0.625(10) 1 calc R U P B 1
H64C H 0.379197 -0.163638 0.862428 0.115 Uiso 0.625(10) 1 calc R U P B 1
O12X O 1.027(2) 0.0053(13) 0.8216(9) 0.079(6) Uani 0.375(10) 1 d D U P B 2
O13X O 0.8859(18) -0.0810(12) 0.9224(9) 0.069(5) Uani 0.375(10) 1 d D U P B 2
O14X O 0.648(2) -0.1552(15) 0.9103(10) 0.085(6) Uani 0.375(10) 1 d D U P B 2
C59X C 1.089(3) -0.057(2) 0.7837(13) 0.089(10) Uani 0.375(10) 1 d D U P B 2
H59D H 1.080200 -0.035941 0.743333 0.134 Uiso 0.375(10) 1 calc R U P B 2
H59E H 1.045077 -0.111520 0.792803 0.134 Uiso 0.375(10) 1 calc R U P B 2
H59F H 1.185666 -0.066559 0.788832 0.134 Uiso 0.375(10) 1 calc R U P B 2
C60X C 1.065(3) -0.002(2) 0.8768(12) 0.082(7) Uani 0.375(10) 1 d D U P B 2
H60C H 1.029299 0.051354 0.895585 0.098 Uiso 0.375(10) 1 calc R U P B 2
H60D H 1.165545 -0.001751 0.872592 0.098 Uiso 0.375(10) 1 calc R U P B 2
C61X C 1.029(3) -0.072(3) 0.9159(16) 0.077(7) Uani 0.375(10) 1 d D U P B 2
H61C H 1.057445 -0.064326 0.954304 0.093 Uiso 0.375(10) 1 calc R U P B 2
H61D H 1.076490 -0.126043 0.901635 0.093 Uiso 0.375(10) 1 calc R U P B 2
C62X C 0.842(3) -0.152(2) 0.9573(15) 0.078(6) Uani 0.375(10) 1 d D U P B 2
H62C H 0.876256 -0.153530 0.995607 0.094 Uiso 0.375(10) 1 calc R U P B 2
H62D H 0.877118 -0.206035 0.938956 0.094 Uiso 0.375(10) 1 calc R U P B 2
C63X C 0.690(3) -0.148(3) 0.9655(13) 0.086(7) Uani 0.375(10) 1 d D U P B 2
H63C H 0.656446 -0.195239 0.993346 0.104 Uiso 0.375(10) 1 calc R U P B 2
H63D H 0.653458 -0.091930 0.980708 0.104 Uiso 0.375(10) 1 calc R U P B 2
C64X C 0.507(3) -0.141(3) 0.909(2) 0.095(11) Uani 0.375(10) 1 d D U P B 2
H64D H 0.483958 -0.153120 0.871024 0.142 Uiso 0.375(10) 1 calc R U P B 2
H64E H 0.480051 -0.079945 0.915821 0.142 Uiso 0.375(10) 1 calc R U P B 2
H64F H 0.459469 -0.178207 0.939579 0.142 Uiso 0.375(10) 1 calc R U P B 2
O4 O 1.0333(9) 0.5126(6) 0.6446(4) 0.066(3) Uani 0.799(11) 1 d D U P C 1
O5 O 0.8582(9) 0.5582(7) 0.5582(5) 0.060(3) Uani 0.799(11) 1 d D U P C 1
O6 O 0.5826(10) 0.5842(9) 0.6075(5) 0.055(3) Uani 0.799(11) 1 d D U P C 1
C47 C 1.1004(18) 0.4448(13) 0.6772(8) 0.089(6) Uani 0.799(11) 1 d D U P C 1
H47A H 1.050590 0.436531 0.716140 0.133 Uiso 0.799(11) 1 calc R U P C 1
H47B H 1.192884 0.459826 0.680387 0.133 Uiso 0.799(11) 1 calc R U P C 1
H47C H 1.104013 0.391217 0.657449 0.133 Uiso 0.799(11) 1 calc R U P C 1
C48 C 1.0768(14) 0.5121(12) 0.5850(7) 0.074(4) Uani 0.799(11) 1 d D U P C 1
H48A H 1.065320 0.454790 0.571275 0.089 Uiso 0.799(11) 1 calc R U P C 1
H48B H 1.174030 0.523770 0.577217 0.089 Uiso 0.799(11) 1 calc R U P C 1
C49 C 0.9946(13) 0.5795(11) 0.5543(7) 0.080(4) Uani 0.799(11) 1 d D U P C 1
H49A H 0.998342 0.635276 0.571488 0.096 Uiso 0.799(11) 1 calc R U P C 1
H49B H 1.032832 0.586374 0.512885 0.096 Uiso 0.799(11) 1 calc R U P C 1
C50 C 0.7686(14) 0.6259(9) 0.5397(7) 0.064(4) Uani 0.799(11) 1 d D U P C 1
H50A H 0.794639 0.643003 0.497992 0.077 Uiso 0.799(11) 1 calc R U P C 1
H50B H 0.774121 0.676665 0.562096 0.077 Uiso 0.799(11) 1 calc R U P C 1
C51 C 0.6270(13) 0.5980(8) 0.5484(5) 0.051(3) Uani 0.799(11) 1 d D U P C 1
H51A H 0.566131 0.642969 0.530406 0.061 Uiso 0.799(11) 1 calc R U P C 1
H51B H 0.623465 0.543926 0.529076 0.061 Uiso 0.799(11) 1 calc R U P C 1
C52 C 0.4515(14) 0.5530(10) 0.6182(8) 0.061(4) Uani 0.799(11) 1 d D U P C 1
H52A H 0.425864 0.543415 0.660204 0.092 Uiso 0.799(11) 1 calc R U P C 1
H52B H 0.451470 0.498402 0.599961 0.092 Uiso 0.799(11) 1 calc R U P C 1
H52C H 0.386230 0.595553 0.601685 0.092 Uiso 0.799(11) 1 calc R U P C 1
O4X O 1.019(3) 0.437(2) 0.6661(14) 0.061(8) Uani 0.201(11) 1 d D U P C 2
O5X O 0.904(3) 0.531(3) 0.5727(17) 0.069(8) Uani 0.201(11) 1 d D U P C 2
O6X O 0.628(3) 0.591(4) 0.5985(19) 0.068(9) Uani 0.201(11) 1 d D U P C 2
C47X C 1.057(6) 0.490(3) 0.7077(18) 0.063(12) Uani 0.201(11) 1 d D U P C 2
H47D H 1.041338 0.460610 0.746666 0.094 Uiso 0.201(11) 1 calc R U P C 2
H47E H 1.003298 0.545331 0.706390 0.094 Uiso 0.201(11) 1 calc R U P C 2
H47F H 1.153818 0.500306 0.698560 0.094 Uiso 0.201(11) 1 calc R U P C 2
C48X C 1.090(4) 0.452(3) 0.6111(16) 0.071(9) Uani 0.201(11) 1 d D U P C 2
H48C H 1.078319 0.404615 0.586707 0.085 Uiso 0.201(11) 1 calc R U P C 2
H48D H 1.188043 0.453344 0.614580 0.085 Uiso 0.201(11) 1 calc R U P C 2
C49X C 1.040(4) 0.536(3) 0.583(3) 0.075(8) Uani 0.201(11) 1 d D U P C 2
H49C H 1.046697 0.582677 0.608418 0.090 Uiso 0.201(11) 1 calc R U P C 2
H49D H 1.097561 0.548399 0.545636 0.090 Uiso 0.201(11) 1 calc R U P C 2
C50X C 0.846(4) 0.609(3) 0.549(3) 0.071(8) Uani 0.201(11) 1 d D U P C 2
H50C H 0.894932 0.623656 0.509804 0.085 Uiso 0.201(11) 1 calc R U P C 2
H50D H 0.853087 0.655823 0.573754 0.085 Uiso 0.201(11) 1 calc R U P C 2
C51X C 0.700(4) 0.600(4) 0.5428(19) 0.068(8) Uani 0.201(11) 1 d D U P C 2
H51C H 0.662650 0.651456 0.520717 0.081 Uiso 0.201(11) 1 calc R U P C 2
H51D H 0.690604 0.548398 0.521361 0.081 Uiso 0.201(11) 1 calc R U P C 2
C52X C 0.490(4) 0.581(5) 0.594(3) 0.078(14) Uani 0.201(11) 1 d D U P C 2
H52D H 0.436690 0.586301 0.632085 0.117 Uiso 0.201(11) 1 calc R U P C 2
H52E H 0.479998 0.523740 0.580675 0.117 Uiso 0.201(11) 1 calc R U P C 2
H52F H 0.456843 0.625749 0.565945 0.117 Uiso 0.201(11) 1 calc R U P C 2
O7 O 0.3948(6) 0.0765(4) 0.4950(3) 0.0444(14) Uani 1 1 d D . . . .
O8 O 0.5913(7) 0.1811(5) 0.4308(3) 0.0562(17) Uani 1 1 d D . . . .
O9 O 0.8668(7) 0.1205(6) 0.4329(4) 0.067(2) Uani 1 1 d D . . . .
C53 C 0.3098(10) 0.0602(7) 0.5485(4) 0.054(2) Uani 1 1 d D . . . .
H53A H 0.340398 0.004994 0.567788 0.081 Uiso 1 1 calc R U . . .
H53B H 0.215815 0.057698 0.540613 0.081 Uiso 1 1 calc R U . . .
H53C H 0.315024 0.106828 0.573918 0.081 Uiso 1 1 calc R U . . .
C54 C 0.3648(10) 0.1585(6) 0.4686(5) 0.056(3) Uani 1 1 d D . . . .
H54A H 0.373174 0.203288 0.495590 0.067 Uiso 1 1 calc R U . . .
H54B H 0.270534 0.163120 0.458605 0.067 Uiso 1 1 calc R U . . .
C55 C 0.4617(11) 0.1721(7) 0.4148(5) 0.061(3) Uani 1 1 d D . . . .
H55A H 0.464590 0.122127 0.390821 0.073 Uiso 1 1 calc R U . . .
H55B H 0.431792 0.224708 0.391502 0.073 Uiso 1 1 calc R U . . .
C56 C 0.6915(12) 0.1903(9) 0.3828(5) 0.074(3) Uani 1 1 d D . . . .
H56A H 0.667822 0.242336 0.357576 0.088 Uiso 1 1 calc R U . . .
H56B H 0.696634 0.139307 0.359685 0.088 Uiso 1 1 calc R U . . .
C57 C 0.8258(11) 0.1987(9) 0.4037(5) 0.075(4) Uani 1 1 d D . . . .
H57A H 0.894102 0.213161 0.370258 0.089 Uiso 1 1 calc R U . . .
H57B H 0.818149 0.245752 0.430358 0.089 Uiso 1 1 calc R U . . .
C58 C 0.9976(11) 0.1231(10) 0.4495(6) 0.082(4) Uani 1 1 d D . . . .
H58A H 1.026511 0.066229 0.466965 0.122 Uiso 1 1 calc R U . . .
H58B H 0.996147 0.166428 0.477935 0.122 Uiso 1 1 calc R U . . .
H58C H 1.061372 0.138539 0.415186 0.122 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
Cs1 O3X 2.91(4) . ?
Cs1 O1X 3.11(3) . ?
Cs1 C4 3.128(8) . ?
Cs1 C3 3.129(8) . ?
Cs1 O1 3.137(18) . ?
Cs1 O3 3.143(18) . ?
Cs1 C44X 3.19(4) 2_667 ?
Cs1 C2 3.224(8) . ?
Cs1 C8 3.244(8) . ?
Cs1 O2X 3.28(4) . ?
Cs1 C43X 3.29(3) 2_667 ?
Cs1 C13 3.305(8) . ?
Cs1 H43D 2.71(3) 2_667 ?
Cs1 H44D 2.66(3) 2_667 ?
Cs2 O4X 2.65(3) . ?
Cs2 O5X 2.83(3) . ?
Cs2 O6X 3.05(5) . ?
Cs2 O6 3.102(12) . ?
Cs2 O4 3.103(10) . ?
Cs2 C16 3.112(10) . ?
Cs2 O5 3.116(10) . ?
Cs2 C39 3.132(10) . ?
Cs2 C19 3.144(10) . ?
Cs2 C38 3.190(10) . ?
Cs2 C23 3.431(9) . ?
Cs2 C10 3.488(9) . ?
Cs3 C15 3.378(9) . ?
Cs3 C1 3.456(9) . ?
Cs3 C36 3.464(10) . ?
Cs3 C29 3.478(10) . ?
Cs3 C31 3.585(9) 1_655 ?
Cs3 C6 3.640(9) . ?
Cs3 C32 3.675(9) 1_655 ?
Cs3 C7 3.689(10) 1_655 ?
Cs3 C3 3.710(8) . ?
Cs3 C9 3.745(9) 1_655 ?
Cs3 C37 3.748(8) 1_655 ?
Cs3 C4 3.776(8) . ?
Cs4 O12X 2.68(2) . ?
Cs4 O13X 2.839(18) . ?
Cs4 O14X 3.08(2) . ?
Cs4 O14 3.110(13) . ?
Cs4 C20 3.136(10) . ?
Cs4 O13 3.146(12) . ?
Cs4 C40 3.186(10) . ?
Cs4 C33 3.211(11) . ?
Cs4 O12 3.256(16) . ?
Cs4 C17 3.266(10) . ?
Cs4 C11 3.442(9) . ?
Cs4 C26 3.534(9) . ?
Cs5 C21 3.066(8) . ?
Cs5 O7 3.120(6) 2_656 ?
Cs5 O8 3.158(7) . ?
Cs5 O7 3.177(6) . ?
Cs5 C22 3.177(8) . ?
Cs5 C34 3.183(8) . ?
Cs5 O9 3.249(8) . ?
Cs5 C30 3.256(9) . ?
Cs5 C24 3.338(7) . ?
Cs5 C25 3.343(8) . ?
Cs5 C38 3.478(10) . ?
Cs5 C23 3.479(9) . ?
Li1 C32 2.255(17) . ?
Li1 C7 2.281(18) . ?
Li1 C18 2.287(17) . ?
Li1 C27 2.312(18) . ?
Li1 C37 2.575(17) . ?
Li1 C24 2.620(16) . ?
Li1 C10 2.633(17) . ?
Li1 C22 2.634(16) . ?
Li1 C12 2.635(19) . ?
Li1 C2 2.654(17) . ?
Li1 C13 2.680(18) . ?
Li1 C23 2.683(18) . ?
Li2 C13 2.260(15) . ?
Li2 C8 2.270(16) . ?
Li2 C34 2.276(16) . ?
Li2 C21 2.279(16) . ?
Li2 C4 2.290(16) . ?
Li2 C25 2.291(16) . ?
Li2 C2 2.292(16) . ?
Li2 C3 2.293(16) . ?
Li2 C22 2.297(16) . ?
Li2 C24 2.304(16) . ?
Li3 C9 2.254(18) . ?
Li3 C31 2.281(18) . ?
Li3 C35 2.323(18) . ?
Li3 C14 2.341(18) . ?
Li3 C12 2.573(18) . ?
Li3 C37 2.617(18) . ?
Li3 C25 2.636(18) . ?
Li3 C26 2.647(19) . ?
Li3 C24 2.656(18) . ?
Li3 C13 2.664(18) . ?
Li3 C8 2.731(18) . ?
Li3 C11 2.755(18) . ?
C1 C15 1.417(14) . ?
C1 C5 1.427(13) . ?
C1 H1 0.9500 . ?
C2 C13 1.413(12) . ?
C2 C4 1.418(11) . ?
C2 C10 1.425(12) . ?
C3 C4 1.405(12) . ?
C3 C8 1.415(12) . ?
C3 C6 1.426(12) . ?
C4 C5 1.447(12) . ?
C5 C19 1.424(14) . ?
C6 C17 1.403(14) . ?
C6 C15 1.441(14) . ?
C7 C12 1.420(13) . ?
C7 C18 1.460(14) . ?
C7 H7 0.9500 . ?
C8 C13 1.409(12) . ?
C8 C11 1.424(13) . ?
C9 C12 1.418(13) . ?
C9 C14 1.459(14) . ?
C9 H9 0.9500 . ?
C10 C18 1.405(13) . ?
C10 C16 1.425(14) . ?
C11 C20 1.420(13) . ?
C11 C14 1.422(13) . ?
C12 C13 1.439(11) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C19 1.417(14) . ?
C16 H16 0.9500 . ?
C17 C20 1.426(14) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C34 1.405(13) . ?
C21 C22 1.419(12) . ?
C21 C30 1.427(12) . ?
C22 C24 1.405(12) . ?
C22 C23 1.428(12) . ?
C23 C39 1.421(13) . ?
C23 C27 1.431(13) . ?
C24 C25 1.412(11) . ?
C24 C37 1.434(11) . ?
C25 C34 1.411(12) . ?
C25 C26 1.424(12) . ?
C26 C35 1.415(13) . ?
C26 C40 1.433(13) . ?
C27 C32 1.459(13) . ?
C27 H27 0.9500 . ?
C28 C33 1.417(16) . ?
C28 C34 1.428(13) . ?
C28 C36 1.435(15) . ?
C29 C36 1.408(17) . ?
C29 C30 1.434(15) . ?
C29 H29 0.9500 . ?
C30 C38 1.409(15) . ?
C31 C37 1.418(13) . ?
C31 C35 1.448(13) . ?
C31 H31 0.9500 . ?
C32 C37 1.416(12) . ?
C32 H32 0.9500 . ?
C33 C40 1.407(16) . ?
C33 H33 0.9500 . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C38 C39 1.435(15) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
O1 C42 1.352(15) . ?
O1 C41 1.40(2) . ?
O2 C44 1.39(2) . ?
O2 C43 1.445(19) . ?
O3 C46 1.407(18) . ?
O3 C45 1.409(16) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.377(19) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.49(2) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
O1X C42X 1.371(19) . ?
O1X C41X 1.41(2) . ?
O2X C44X 1.38(2) . ?
O2X C43X 1.44(2) . ?
O3X C46X 1.41(2) . ?
O3X C45X 1.41(2) . ?
C41X H41D 0.9800 . ?
C41X H41E 0.9800 . ?
C41X H41F 0.9800 . ?
C42X C43X 1.41(2) . ?
C42X H42C 0.9900 . ?
C42X H42D 0.9900 . ?
C43X H43C 0.9900 . ?
C43X H43D 0.9900 . ?
C44X C45X 1.49(3) . ?
C44X H44C 0.9900 . ?
C44X H44D 0.9900 . ?
C45X H45C 0.9900 . ?
C45X H45D 0.9900 . ?
C46X H46D 0.9800 . ?
C46X H46E 0.9800 . ?
C46X H46F 0.9800 . ?
O12 C60 1.378(18) . ?
O12 C59 1.42(2) . ?
O13 C62 1.391(19) . ?
O13 C61 1.425(18) . ?
O14 C63 1.416(16) . ?
O14 C64 1.418(17) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.40(2) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.50(2) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
O12X C60X 1.38(2) . ?
O12X C59X 1.42(2) . ?
O13X C62X 1.39(2) . ?
O13X C61X 1.43(2) . ?
O14X C64X 1.41(2) . ?
O14X C63X 1.41(2) . ?
C59X H59D 0.9800 . ?
C59X H59E 0.9800 . ?
C59X H59F 0.9800 . ?
C60X C61X 1.40(2) . ?
C60X H60C 0.9900 . ?
C60X H60D 0.9900 . ?
C61X H61C 0.9900 . ?
C61X H61D 0.9900 . ?
C62X C63X 1.50(3) . ?
C62X H62C 0.9900 . ?
C62X H62D 0.9900 . ?
C63X H63C 0.9900 . ?
C63X H63D 0.9900 . ?
C64X H64D 0.9800 . ?
C64X H64E 0.9800 . ?
C64X H64F 0.9800 . ?
O4 C48 1.398(15) . ?
O4 C47 1.420(14) . ?
O5 C50 1.402(14) . ?
O5 C49 1.411(14) . ?
O6 C51 1.394(13) . ?
O6 C52 1.413(13) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.472(17) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.492(15) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
O4X C48X 1.39(2) . ?
O4X C47X 1.424(19) . ?
O5X C50X 1.40(2) . ?
O5X C49X 1.41(2) . ?
O6X C51X 1.40(2) . ?
O6X C52X 1.410(19) . ?
C47X H47D 0.9800 . ?
C47X H47E 0.9800 . ?
C47X H47F 0.9800 . ?
C48X C49X 1.48(2) . ?
C48X H48C 0.9900 . ?
C48X H48D 0.9900 . ?
C49X H49C 0.9900 . ?
C49X H49D 0.9900 . ?
C50X C51X 1.49(2) . ?
C50X H50C 0.9900 . ?
C50X H50D 0.9900 . ?
C51X H51C 0.9900 . ?
C51X H51D 0.9900 . ?
C52X H52D 0.9800 . ?
C52X H52E 0.9800 . ?
C52X H52F 0.9800 . ?
O7 C54 1.397(11) . ?
O7 C53 1.429(10) . ?
O8 C56 1.406(12) . ?
O8 C55 1.407(11) . ?
O9 C57 1.399(13) . ?
O9 C58 1.408(12) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.490(14) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.495(14) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 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
O3X Cs1 O1X 106.3(8) . . ?
O3X Cs1 C4 120.7(7) . . ?
O1X Cs1 C4 132.9(5) . . ?
O3X Cs1 C3 108.0(7) . . ?
O1X Cs1 C3 139.7(5) . . ?
C4 Cs1 C3 25.9(2) . . ?
C4 Cs1 O1 136.1(3) . . ?
C3 Cs1 O1 135.4(3) . . ?
C4 Cs1 O3 124.1(3) . . ?
C3 Cs1 O3 109.6(3) . . ?
O1 Cs1 O3 98.6(4) . . ?
C4 Cs1 C44X 104.4(8) . 2_667 ?
C3 Cs1 C44X 130.0(8) . 2_667 ?
O1 Cs1 C44X 76.4(8) . 2_667 ?
O3 Cs1 C44X 98.1(8) . 2_667 ?
O3X Cs1 C2 146.4(7) . . ?
O1X Cs1 C2 107.3(5) . . ?
C4 Cs1 C2 25.7(2) . . ?
C3 Cs1 C2 42.2(2) . . ?
O1 Cs1 C2 110.6(3) . . ?
O3 Cs1 C2 149.6(3) . . ?
C44X Cs1 C2 97.0(8) 2_667 . ?
O3X Cs1 C8 121.1(10) . . ?
O1X Cs1 C8 115.3(5) . . ?
C4 Cs1 C8 41.9(2) . . ?
C3 Cs1 C8 25.6(2) . . ?
O1 Cs1 C8 109.9(3) . . ?
O3 Cs1 C8 120.5(4) . . ?
C44X Cs1 C8 138.3(7) 2_667 . ?
C2 Cs1 C8 41.4(2) . . ?
O3X Cs1 O2X 53.5(6) . . ?
O1X Cs1 O2X 53.0(5) . . ?
C4 Cs1 O2X 170.7(8) . . ?
C3 Cs1 O2X 156.6(7) . . ?
C44X Cs1 O2X 70.8(12) 2_667 . ?
C2 Cs1 O2X 159.6(5) . . ?
C8 Cs1 O2X 146.1(10) . . ?
C4 Cs1 C43X 97.8(6) . 2_667 ?
C3 Cs1 C43X 113.1(6) . 2_667 ?
O1 Cs1 C43X 109.6(6) . 2_667 ?
O3 Cs1 C43X 66.3(7) . 2_667 ?
C2 Cs1 C43X 109.7(6) . 2_667 ?
C8 Cs1 C43X 137.9(6) . 2_667 ?
O3X Cs1 C13 145.9(9) . . ?
O1X Cs1 C13 99.0(5) . . ?
C4 Cs1 C13 41.4(2) . . ?
C3 Cs1 C13 41.5(2) . . ?
O1 Cs1 C13 97.6(3) . . ?
O3 Cs1 C13 145.2(4) . . ?
C44X Cs1 C13 115.5(7) 2_667 . ?
C2 Cs1 C13 24.9(2) . . ?
C8 Cs1 C13 24.8(2) . . ?
O2X Cs1 C13 147.7(7) . . ?
C43X Cs1 C13 134.6(6) 2_667 . ?
C4 Cs1 H43D 109.4(7) . 2_667 ?
C3 Cs1 H43D 119.6(7) . 2_667 ?
O1 Cs1 H43D 105.0(7) . 2_667 ?
O3 Cs1 H43D 51.5(9) . 2_667 ?
C2 Cs1 H43D 124.5(8) . 2_667 ?
C8 Cs1 H43D 145.1(7) . 2_667 ?
C13 Cs1 H43D 149.0(8) . 2_667 ?
C4 Cs1 H44D 120.0(10) . 2_667 ?
C3 Cs1 H44D 145.9(10) . 2_667 ?
O1 Cs1 H44D 61.8(9) . 2_667 ?
O3 Cs1 H44D 92.3(9) . 2_667 ?
C2 Cs1 H44D 108.8(9) . 2_667 ?
C8 Cs1 H44D 147.3(8) . 2_667 ?
C13 Cs1 H44D 122.5(8) . 2_667 ?
O4X Cs2 O5X 61.9(7) . . ?
O4X Cs2 O6X 113.5(11) . . ?
O5X Cs2 O6X 57.7(8) . . ?
O6 Cs2 O4 98.6(3) . . ?
O4X Cs2 C16 112.3(7) . . ?
O5X Cs2 C16 131.2(9) . . ?
O6X Cs2 C16 89.2(9) . . ?
O6 Cs2 C16 83.1(3) . . ?
O4 Cs2 C16 111.4(3) . . ?
O6 Cs2 O5 54.6(2) . . ?
O4 Cs2 O5 54.1(2) . . ?
C16 Cs2 O5 125.9(3) . . ?
O4X Cs2 C39 117.3(8) . . ?
O5X Cs2 C39 88.3(9) . . ?
O6X Cs2 C39 86.4(12) . . ?
O6 Cs2 C39 85.0(3) . . ?
O4 Cs2 C39 120.8(3) . . ?
C16 Cs2 C39 127.5(3) . . ?
O5 Cs2 C39 84.7(3) . . ?
O4X Cs2 C19 87.1(7) . . ?
O5X Cs2 C19 125.3(9) . . ?
O6X Cs2 C19 106.2(10) . . ?
O6 Cs2 C19 102.6(3) . . ?
O4 Cs2 C19 91.2(3) . . ?
C16 Cs2 C19 26.2(3) . . ?
O5 Cs2 C19 126.8(3) . . ?
C39 Cs2 C19 146.0(3) . . ?
O4X Cs2 C38 92.2(8) . . ?
O5X Cs2 C38 82.0(9) . . ?
O6X Cs2 C38 104.2(11) . . ?
O6 Cs2 C38 105.6(3) . . ?
O4 Cs2 C38 101.0(3) . . ?
C16 Cs2 C38 144.8(3) . . ?
O5 Cs2 C38 84.0(3) . . ?
C39 Cs2 C38 26.2(3) . . ?
C19 Cs2 C38 147.1(3) . . ?
O4X Cs2 C23 135.0(7) . . ?
O5X Cs2 C23 111.4(9) . . ?
O6X Cs2 C23 92.2(12) . . ?
O6 Cs2 C23 87.3(3) . . ?
O4 Cs2 C23 144.6(2) . . ?
C16 Cs2 C23 103.9(2) . . ?
O5 Cs2 C23 105.7(2) . . ?
C39 Cs2 C23 24.5(2) . . ?
C19 Cs2 C23 121.8(2) . . ?
C38 Cs2 C23 44.3(2) . . ?
O4X Cs2 C10 129.7(7) . . ?
O5X Cs2 C10 149.5(8) . . ?
O6X Cs2 C10 95.0(7) . . ?
O6 Cs2 C10 86.8(2) . . ?
O4 Cs2 C10 134.6(2) . . ?
C16 Cs2 C10 24.1(2) . . ?
O5 Cs2 C10 139.7(2) . . ?
C39 Cs2 C10 104.5(2) . . ?
C19 Cs2 C10 44.2(2) . . ?
C38 Cs2 C10 121.0(2) . . ?
C23 Cs2 C10 80.3(2) . . ?
C15 Cs3 C1 23.9(2) . . ?
C15 Cs3 C36 140.8(2) . . ?
C1 Cs3 C36 145.6(2) . . ?
C15 Cs3 C29 146.4(2) . . ?
C1 Cs3 C29 135.7(2) . . ?
C36 Cs3 C29 23.4(3) . . ?
C15 Cs3 C31 133.6(2) . 1_655 ?
C1 Cs3 C31 144.5(2) . 1_655 ?
C36 Cs3 C31 69.7(2) . 1_655 ?
C29 Cs3 C31 77.5(2) . 1_655 ?
C15 Cs3 C6 23.3(2) . . ?
C1 Cs3 C6 41.5(2) . . ?
C36 Cs3 C6 117.6(2) . . ?
C29 Cs3 C6 127.8(2) . . ?
C31 Cs3 C6 135.8(2) 1_655 . ?
C15 Cs3 C32 140.7(2) . 1_655 ?
C1 Cs3 C32 126.8(2) . 1_655 ?
C36 Cs3 C32 78.5(2) . 1_655 ?
C29 Cs3 C32 68.8(2) . 1_655 ?
C31 Cs3 C32 42.3(2) 1_655 1_655 ?
C6 Cs3 C32 163.23(19) . 1_655 ?
C15 Cs3 C7 75.1(2) . 1_655 ?
C1 Cs3 C7 67.1(2) . 1_655 ?
C36 Cs3 C7 144.0(2) . 1_655 ?
C29 Cs3 C7 130.8(2) . 1_655 ?
C31 Cs3 C7 81.23(19) 1_655 1_655 ?
C6 Cs3 C7 97.9(2) . 1_655 ?
C32 Cs3 C7 65.61(19) 1_655 1_655 ?
C15 Cs3 C3 38.7(2) . . ?
C1 Cs3 C3 45.1(2) . . ?
C36 Cs3 C3 104.3(2) . . ?
C29 Cs3 C3 108.2(2) . . ?
C31 Cs3 C3 152.0(2) 1_655 . ?
C6 Cs3 C3 22.35(18) . . ?
C32 Cs3 C3 165.6(2) 1_655 . ?
C7 Cs3 C3 111.21(19) 1_655 . ?
C15 Cs3 C9 69.0(2) . 1_655 ?
C1 Cs3 C9 78.6(2) . 1_655 ?
C36 Cs3 C9 132.7(2) . 1_655 ?
C29 Cs3 C9 144.1(2) . 1_655 ?
C31 Cs3 C9 66.8(2) 1_655 1_655 ?
C6 Cs3 C9 83.47(19) . 1_655 ?
C32 Cs3 C9 81.72(19) 1_655 1_655 ?
C7 Cs3 C9 41.4(2) 1_655 1_655 ?
C3 Cs3 C9 105.27(18) . 1_655 ?
C15 Cs3 C37 135.44(19) . 1_655 ?
C1 Cs3 C37 133.5(2) . 1_655 ?
C36 Cs3 C37 79.2(2) . 1_655 ?
C29 Cs3 C37 78.1(2) . 1_655 ?
C31 Cs3 C37 22.2(2) 1_655 1_655 ?
C6 Cs3 C37 149.41(18) . 1_655 ?
C32 Cs3 C37 21.97(19) 1_655 1_655 ?
C7 Cs3 C37 66.46(18) 1_655 1_655 ?
C3 Cs3 C37 171.52(18) . 1_655 ?
C9 Cs3 C37 67.37(18) 1_655 1_655 ?
C15 Cs3 C4 45.0(2) . . ?
C1 Cs3 C4 38.07(19) . . ?
C36 Cs3 C4 107.6(2) . . ?
C29 Cs3 C4 102.4(2) . . ?
C31 Cs3 C4 173.3(2) 1_655 . ?
C6 Cs3 C4 39.44(19) . . ?
C32 Cs3 C4 144.0(2) 1_655 . ?
C7 Cs3 C4 103.44(18) 1_655 . ?
C3 Cs3 C4 21.61(19) . . ?
C9 Cs3 C4 113.49(18) 1_655 . ?
C37 Cs3 C4 164.57(19) 1_655 . ?
O12X Cs4 O13X 62.4(5) . . ?
O12X Cs4 O14X 113.7(6) . . ?
O13X Cs4 O14X 55.5(5) . . ?
O12X Cs4 C20 109.8(5) . . ?
O13X Cs4 C20 81.2(5) . . ?
O14X Cs4 C20 82.1(5) . . ?
O14 Cs4 C20 86.8(3) . . ?
O14 Cs4 O13 53.3(3) . . ?
C20 Cs4 O13 73.9(3) . . ?
O12X Cs4 C40 114.6(5) . . ?
O13X Cs4 C40 143.0(4) . . ?
O14X Cs4 C40 102.1(5) . . ?
O14 Cs4 C40 82.2(3) . . ?
C20 Cs4 C40 128.5(3) . . ?
O13 Cs4 C40 131.0(3) . . ?
O12X Cs4 C33 89.6(5) . . ?
O13X Cs4 C33 134.9(5) . . ?
O14X Cs4 C33 118.7(5) . . ?
O14 Cs4 C33 102.8(3) . . ?
C20 Cs4 C33 143.7(2) . . ?
O13 Cs4 C33 139.3(3) . . ?
C40 Cs4 C33 25.4(3) . . ?
O14 Cs4 O12 97.8(3) . . ?
C20 Cs4 O12 102.4(3) . . ?
O13 Cs4 O12 52.6(3) . . ?
C40 Cs4 O12 128.8(3) . . ?
C33 Cs4 O12 110.7(3) . . ?
O12X Cs4 C17 84.8(5) . . ?
O13X Cs4 C17 73.4(4) . . ?
O14X Cs4 C17 97.4(5) . . ?
O14 Cs4 C17 108.4(3) . . ?
C20 Cs4 C17 25.6(3) . . ?
O13 Cs4 C17 77.7(3) . . ?
C40 Cs4 C17 143.1(2) . . ?
C33 Cs4 C17 142.4(3) . . ?
O12 Cs4 C17 85.7(3) . . ?
O12X Cs4 C11 126.3(5) . . ?
O13X Cs4 C11 104.9(4) . . ?
O14X Cs4 C11 91.1(4) . . ?
O14 Cs4 C11 86.5(3) . . ?
C20 Cs4 C11 24.4(2) . . ?
O13 Cs4 C11 93.3(3) . . ?
C40 Cs4 C11 104.5(2) . . ?
C33 Cs4 C11 120.2(2) . . ?
O12 Cs4 C11 126.6(3) . . ?
C17 Cs4 C11 43.7(2) . . ?
O12X Cs4 C26 129.6(5) . . ?
O13X Cs4 C26 160.1(4) . . ?
O14X Cs4 C26 106.0(4) . . ?
O14 Cs4 C26 83.8(3) . . ?
C20 Cs4 C26 105.0(2) . . ?
O13 Cs4 C26 137.0(3) . . ?
C40 Cs4 C26 23.9(2) . . ?
C33 Cs4 C26 43.2(2) . . ?
O12 Cs4 C26 152.5(3) . . ?
C17 Cs4 C26 119.9(2) . . ?
C11 Cs4 C26 80.8(2) . . ?
C21 Cs5 O7 150.9(2) . 2_656 ?
C21 Cs5 O8 124.4(2) . . ?
O7 Cs5 O8 84.64(17) 2_656 . ?
C21 Cs5 O7 135.58(19) . . ?
O7 Cs5 O7 58.18(19) 2_656 . ?
O8 Cs5 O7 53.21(16) . . ?
C21 Cs5 C22 26.2(2) . . ?
O7 Cs5 C22 149.64(19) 2_656 . ?
O8 Cs5 C22 110.8(2) . . ?
O7 Cs5 C22 109.45(18) . . ?
C21 Cs5 C34 25.9(2) . . ?
O7 Cs5 C34 125.0(2) 2_656 . ?
O8 Cs5 C34 150.2(2) . . ?
O7 Cs5 C34 136.26(19) . . ?
C22 Cs5 C34 42.2(2) . . ?
C21 Cs5 O9 113.5(2) . . ?
O7 Cs5 O9 84.21(18) 2_656 . ?
O8 Cs5 O9 52.50(19) . . ?
O7 Cs5 O9 97.25(17) . . ?
C22 Cs5 O9 126.1(2) . . ?
C34 Cs5 O9 126.1(2) . . ?
C21 Cs5 C30 25.9(2) . . ?
O7 Cs5 C30 154.6(2) 2_656 . ?
O8 Cs5 C30 109.1(2) . . ?
O7 Cs5 C30 147.0(2) . . ?
C22 Cs5 C30 45.8(2) . . ?
C34 Cs5 C30 45.5(2) . . ?
O9 Cs5 C30 87.6(2) . . ?
C21 Cs5 C24 41.4(2) . . ?
O7 Cs5 C24 124.97(18) 2_656 . ?
O8 Cs5 C24 122.3(2) . . ?
O7 Cs5 C24 98.08(17) . . ?
C22 Cs5 C24 24.8(2) . . ?
C34 Cs5 C24 40.9(2) . . ?
O9 Cs5 C24 150.8(2) . . ?
C30 Cs5 C24 66.3(2) . . ?
C21 Cs5 C25 41.3(2) . . ?
O7 Cs5 C25 113.77(18) 2_656 . ?
O8 Cs5 C25 146.63(19) . . ?
O7 Cs5 C25 111.64(18) . . ?
C22 Cs5 C25 40.9(2) . . ?
C34 Cs5 C25 24.8(2) . . ?
O9 Cs5 C25 150.86(19) . . ?
C30 Cs5 C25 66.2(2) . . ?
C24 Cs5 C25 24.4(2) . . ?
C21 Cs5 C38 41.5(2) . . ?
O7 Cs5 C38 162.0(2) 2_656 . ?
O8 Cs5 C38 86.1(2) . . ?
O7 Cs5 C38 125.9(2) . . ?
C22 Cs5 C38 48.4(2) . . ?
C34 Cs5 C38 66.2(2) . . ?
O9 Cs5 C38 77.9(2) . . ?
C30 Cs5 C38 23.9(3) . . ?
C24 Cs5 C38 73.0(2) . . ?
C25 Cs5 C38 82.0(2) . . ?
C21 Cs5 C23 44.7(2) . . ?
O7 Cs5 C23 151.74(19) 2_656 . ?
O8 Cs5 C23 86.5(2) . . ?
O7 Cs5 C23 95.38(18) . . ?
C22 Cs5 C23 24.2(2) . . ?
C34 Cs5 C23 65.8(2) . . ?
O9 Cs5 C23 111.1(2) . . ?
C30 Cs5 C23 53.0(2) . . ?
C24 Cs5 C23 42.7(2) . . ?
C25 Cs5 C23 63.9(2) . . ?
C38 Cs5 C23 42.3(2) . . ?
C32 Li1 C7 123.2(8) . . ?
C32 Li1 C18 149.9(8) . . ?
C7 Li1 C18 37.3(4) . . ?
C32 Li1 C27 37.2(4) . . ?
C7 Li1 C27 151.1(8) . . ?
C18 Li1 C27 142.7(8) . . ?
C32 Li1 C37 33.3(4) . . ?
C7 Li1 C37 114.0(7) . . ?
C18 Li1 C37 151.0(8) . . ?
C27 Li1 C37 61.9(5) . . ?
C32 Li1 C24 57.4(4) . . ?
C7 Li1 C24 125.9(7) . . ?
C18 Li1 C24 147.9(8) . . ?
C27 Li1 C24 67.5(5) . . ?
C37 Li1 C24 32.0(3) . . ?
C32 Li1 C10 174.6(8) . . ?
C7 Li1 C10 61.5(5) . . ?
C18 Li1 C10 32.2(4) . . ?
C27 Li1 C10 137.4(8) . . ?
C37 Li1 C10 149.7(7) . . ?
C24 Li1 C10 123.1(6) . . ?
C32 Li1 C22 68.8(5) . . ?
C7 Li1 C22 148.5(8) . . ?
C18 Li1 C22 141.0(7) . . ?
C27 Li1 C22 56.9(4) . . ?
C37 Li1 C22 57.9(4) . . ?
C24 Li1 C22 31.0(3) . . ?
C10 Li1 C22 108.8(6) . . ?
C32 Li1 C12 115.8(7) . . ?
C7 Li1 C12 32.6(4) . . ?
C18 Li1 C12 61.2(5) . . ?
C27 Li1 C12 152.5(7) . . ?
C37 Li1 C12 91.5(6) . . ?
C24 Li1 C12 94.3(6) . . ?
C10 Li1 C12 69.6(5) . . ?
C22 Li1 C12 116.7(6) . . ?
C32 Li1 C2 150.7(7) . . ?
C7 Li1 C2 67.9(5) . . ?
C18 Li1 C2 56.2(4) . . ?
C27 Li1 C2 140.6(7) . . ?
C37 Li1 C2 118.5(6) . . ?
C24 Li1 C2 93.7(5) . . ?
C10 Li1 C2 31.3(3) . . ?
C22 Li1 C2 88.8(5) . . ?
C12 Li1 C2 56.9(4) . . ?
C32 Li1 C13 128.1(7) . . ?
C7 Li1 C13 56.5(5) . . ?
C18 Li1 C13 66.8(5) . . ?
C27 Li1 C13 148.1(7) . . ?
C37 Li1 C13 95.4(6) . . ?
C24 Li1 C13 81.5(5) . . ?
C10 Li1 C13 56.1(4) . . ?
C22 Li1 C13 92.6(5) . . ?
C12 Li1 C13 31.4(3) . . ?
C2 Li1 C13 30.7(3) . . ?
C32 Li1 C23 61.2(5) . . ?
C7 Li1 C23 175.6(8) . . ?
C18 Li1 C23 138.8(8) . . ?
C27 Li1 C23 32.2(4) . . ?
C37 Li1 C23 69.7(4) . . ?
C24 Li1 C23 55.9(4) . . ?
C10 Li1 C23 114.1(6) . . ?
C22 Li1 C23 31.1(3) . . ?
C12 Li1 C23 147.8(7) . . ?
C2 Li1 C23 108.5(6) . . ?
C13 Li1 C23 121.8(6) . . ?
C13 Li2 C8 36.2(4) . . ?
C13 Li2 C34 150.6(8) . . ?
C8 Li2 C34 132.7(8) . . ?
C13 Li2 C21 150.9(8) . . ?
C8 Li2 C21 168.6(8) . . ?
C34 Li2 C21 35.9(4) . . ?
C13 Li2 C4 60.1(4) . . ?
C8 Li2 C4 60.0(5) . . ?
C34 Li2 C4 147.4(7) . . ?
C21 Li2 C4 129.1(8) . . ?
C13 Li2 C25 114.9(7) . . ?
C8 Li2 C25 110.7(7) . . ?
C34 Li2 C25 36.0(4) . . ?
C21 Li2 C25 59.7(5) . . ?
C4 Li2 C25 170.1(8) . . ?
C13 Li2 C2 36.1(4) . . ?
C8 Li2 C2 60.2(4) . . ?
C34 Li2 C2 166.7(8) . . ?
C21 Li2 C2 131.1(8) . . ?
C4 Li2 C2 36.1(3) . . ?
C25 Li2 C2 144.5(7) . . ?
C13 Li2 C3 60.2(4) . . ?
C8 Li2 C3 36.1(4) . . ?
C34 Li2 C3 131.5(7) . . ?
C21 Li2 C3 146.0(7) . . ?
C4 Li2 C3 35.7(4) . . ?
C25 Li2 C3 134.8(8) . . ?
C2 Li2 C3 59.9(4) . . ?
C13 Li2 C22 114.9(7) . . ?
C8 Li2 C22 146.8(7) . . ?
C34 Li2 C22 60.1(5) . . ?
C21 Li2 C22 36.1(4) . . ?
C4 Li2 C22 129.8(7) . . ?
C25 Li2 C22 59.7(5) . . ?
C2 Li2 C22 107.5(7) . . ?
C3 Li2 C22 165.4(8) . . ?
C13 Li2 C24 98.5(6) . . ?
C8 Li2 C24 117.0(7) . . ?
C34 Li2 C24 59.8(4) . . ?
C21 Li2 C24 59.6(4) . . ?
C4 Li2 C24 149.2(7) . . ?
C25 Li2 C24 35.8(4) . . ?
C2 Li2 C24 113.7(6) . . ?
C3 Li2 C24 153.1(8) . . ?
C22 Li2 C24 35.6(4) . . ?
C9 Li3 C31 125.8(8) . . ?
C9 Li3 C35 152.0(8) . . ?
C31 Li3 C35 36.6(4) . . ?
C9 Li3 C14 37.0(4) . . ?
C31 Li3 C14 153.3(8) . . ?
C35 Li3 C14 143.1(8) . . ?
C9 Li3 C12 33.4(4) . . ?
C31 Li3 C12 115.6(7) . . ?
C35 Li3 C12 151.9(8) . . ?
C14 Li3 C12 61.9(5) . . ?
C9 Li3 C37 117.0(7) . . ?
C31 Li3 C37 32.8(4) . . ?
C35 Li3 C37 61.1(5) . . ?
C14 Li3 C37 153.2(8) . . ?
C12 Li3 C37 92.0(6) . . ?
C9 Li3 C25 149.3(8) . . ?
C31 Li3 C25 67.8(5) . . ?
C35 Li3 C25 56.4(5) . . ?
C14 Li3 C25 138.5(7) . . ?
C12 Li3 C25 117.6(7) . . ?
C37 Li3 C25 57.1(4) . . ?
C9 Li3 C26 173.0(8) . . ?
C31 Li3 C26 61.0(5) . . ?
C35 Li3 C26 32.2(4) . . ?
C14 Li3 C26 136.2(8) . . ?
C12 Li3 C26 148.9(7) . . ?
C37 Li3 C26 69.6(5) . . ?
C25 Li3 C26 31.3(3) . . ?
C9 Li3 C24 127.8(8) . . ?
C31 Li3 C24 56.6(5) . . ?
C35 Li3 C24 66.9(5) . . ?
C14 Li3 C24 146.7(8) . . ?
C12 Li3 C24 94.9(6) . . ?
C37 Li3 C24 31.5(3) . . ?
C25 Li3 C24 30.9(3) . . ?
C26 Li3 C24 56.3(4) . . ?
C9 Li3 C13 56.7(5) . . ?
C31 Li3 C13 127.0(7) . . ?
C35 Li3 C13 147.4(8) . . ?
C14 Li3 C13 66.6(5) . . ?
C12 Li3 C13 31.8(3) . . ?
C37 Li3 C13 94.8(6) . . ?
C25 Li3 C13 92.8(6) . . ?
C26 Li3 C13 122.0(7) . . ?
C24 Li3 C13 81.1(5) . . ?
C9 Li3 C8 66.7(5) . . ?
C31 Li3 C8 148.9(8) . . ?
C35 Li3 C8 140.8(8) . . ?
C14 Li3 C8 55.0(4) . . ?
C12 Li3 C8 56.7(4) . . ?
C37 Li3 C8 117.2(6) . . ?
C25 Li3 C8 88.7(5) . . ?
C26 Li3 C8 108.6(6) . . ?
C24 Li3 C8 92.8(6) . . ?
C13 Li3 C8 30.3(3) . . ?
C9 Li3 C11 59.6(5) . . ?
C31 Li3 C11 174.6(8) . . ?
C35 Li3 C11 138.7(8) . . ?
C14 Li3 C11 31.1(4) . . ?
C12 Li3 C11 68.7(5) . . ?
C37 Li3 C11 147.2(7) . . ?
C25 Li3 C11 107.5(6) . . ?
C26 Li3 C11 113.6(6) . . ?
C24 Li3 C11 120.9(6) . . ?
C13 Li3 C11 54.8(4) . . ?
C8 Li3 C11 30.1(3) . . ?
C15 C1 C5 123.9(8) . . ?
C15 C1 Cs3 75.0(5) . . ?
C5 C1 Cs3 92.7(5) . . ?
C15 C1 Cs1 79.3(5) . . ?
C5 C1 Cs1 65.8(5) . . ?
Cs3 C1 Cs1 127.6(3) . . ?
C15 C1 H1 118.1 . . ?
C5 C1 H1 118.1 . . ?
Cs3 C1 H1 103.0 . . ?
Cs1 C1 H1 129.3 . . ?
C13 C2 C4 107.4(7) . . ?
C13 C2 C10 123.5(8) . . ?
C4 C2 C10 125.2(8) . . ?
C13 C2 Li2 70.7(6) . . ?
C4 C2 Li2 71.9(6) . . ?
C10 C2 Li2 140.2(7) . . ?
C13 C2 Li1 75.7(6) . . ?
C4 C2 Li1 143.8(6) . . ?
C10 C2 Li1 73.6(6) . . ?
Li2 C2 Li1 75.6(5) . . ?
C13 C2 Cs1 80.7(5) . . ?
C4 C2 Cs1 73.3(4) . . ?
C10 C2 Cs1 94.8(5) . . ?
Li2 C2 Cs1 124.9(5) . . ?
Li1 C2 Cs1 140.7(4) . . ?
C13 C2 Cs2 143.7(5) . . ?
C4 C2 Cs2 79.1(5) . . ?
C10 C2 Cs2 71.9(5) . . ?
Li2 C2 Cs2 78.1(4) . . ?
Li1 C2 Cs2 79.0(4) . . ?
Cs1 C2 Cs2 133.9(3) . . ?
C4 C3 C8 107.9(7) . . ?
C4 C3 C6 124.5(8) . . ?
C8 C3 C6 123.0(8) . . ?
C4 C3 Li2 72.0(6) . . ?
C8 C3 Li2 71.1(6) . . ?
C6 C3 Li2 141.7(7) . . ?
C4 C3 Cs1 77.0(5) . . ?
C8 C3 Cs1 81.7(5) . . ?
C6 C3 Cs1 89.2(5) . . ?
Li2 C3 Cs1 129.1(5) . . ?
C4 C3 Cs3 81.8(5) . . ?
C8 C3 Cs3 136.8(5) . . ?
C6 C3 Cs3 76.1(5) . . ?
Li2 C3 Cs3 72.6(4) . . ?
Cs1 C3 Cs3 140.6(3) . . ?
C4 C3 Cs4 144.9(5) . . ?
C8 C3 Cs4 74.9(5) . . ?
C6 C3 Cs4 74.5(5) . . ?
Li2 C3 Cs4 76.3(4) . . ?
Cs1 C3 Cs4 136.7(3) . . ?
Cs3 C3 Cs4 74.47(15) . . ?
C3 C4 C2 108.4(7) . . ?
C3 C4 C5 123.5(8) . . ?
C2 C4 C5 122.6(8) . . ?
C3 C4 Li2 72.3(6) . . ?
C2 C4 Li2 72.0(6) . . ?
C5 C4 Li2 142.9(7) . . ?
C3 C4 Cs1 77.1(5) . . ?
C2 C4 Cs1 80.9(4) . . ?
C5 C4 Cs1 87.8(5) . . ?
Li2 C4 Cs1 129.3(5) . . ?
C3 C4 Cs2 145.0(5) . . ?
C2 C4 Cs2 78.5(5) . . ?
C5 C4 Cs2 73.0(5) . . ?
Li2 C4 Cs2 77.9(4) . . ?
Cs1 C4 Cs2 137.5(3) . . ?
C3 C4 Cs3 76.6(5) . . ?
C2 C4 Cs3 139.1(5) . . ?
C5 C4 Cs3 80.0(5) . . ?
Li2 C4 Cs3 71.2(4) . . ?
Cs1 C4 Cs3 137.7(3) . . ?
Cs2 C4 Cs3 76.81(15) . . ?
C19 C5 C1 134.4(9) . . ?
C19 C5 C4 112.0(8) . . ?
C1 C5 C4 111.6(9) . . ?
C19 C5 Cs1 93.2(6) . . ?
C1 C5 Cs1 91.7(5) . . ?
C4 C5 Cs1 67.0(4) . . ?
C19 C5 Cs2 63.0(5) . . ?
C1 C5 Cs2 134.9(6) . . ?
C4 C5 Cs2 83.9(5) . . ?
Cs1 C5 Cs2 132.4(3) . . ?
C19 C5 Cs3 137.6(6) . . ?
C1 C5 Cs3 65.2(5) . . ?
C4 C5 Cs3 78.0(5) . . ?
Cs1 C5 Cs3 127.0(3) . . ?
Cs2 C5 Cs3 78.14(17) . . ?
C17 C6 C3 112.3(8) . . ?
C17 C6 C15 133.5(8) . . ?
C3 C6 C15 111.6(9) . . ?
C17 C6 Cs1 93.3(5) . . ?
C3 C6 Cs1 66.2(4) . . ?
C15 C6 Cs1 90.7(5) . . ?
C17 C6 Cs3 133.2(6) . . ?
C3 C6 Cs3 81.6(5) . . ?
C15 C6 Cs3 68.1(5) . . ?
Cs1 C6 Cs3 131.7(3) . . ?
C17 C6 Cs4 61.7(5) . . ?
C3 C6 Cs4 83.6(5) . . ?
C15 C6 Cs4 138.3(6) . . ?
Cs1 C6 Cs4 130.2(3) . . ?
Cs3 C6 Cs4 76.71(16) . . ?
C12 C7 C18 122.3(8) . . ?
C12 C7 Li1 87.5(6) . . ?
C18 C7 Li1 71.6(6) . . ?
C12 C7 Cs3 85.0(5) . 1_455 ?
C18 C7 Cs3 142.1(6) . 1_455 ?
Li1 C7 Cs3 85.3(5) . 1_455 ?
C12 C7 H7 118.8 . . ?
C18 C7 H7 118.8 . . ?
Li1 C7 H7 111.8 . . ?
C13 C8 C3 107.9(8) . . ?
C13 C8 C11 123.4(8) . . ?
C3 C8 C11 124.8(8) . . ?
C13 C8 Li2 71.5(6) . . ?
C3 C8 Li2 72.8(6) . . ?
C11 C8 Li2 139.2(7) . . ?
C13 C8 Li3 72.3(6) . . ?
C3 C8 Li3 144.5(7) . . ?
C11 C8 Li3 75.9(6) . . ?
Li2 C8 Li3 73.9(6) . . ?
C13 C8 Cs1 80.0(5) . . ?
C3 C8 Cs1 72.7(5) . . ?
C11 C8 Cs1 95.8(5) . . ?
Li2 C8 Cs1 124.9(5) . . ?
Li3 C8 Cs1 138.9(5) . . ?
C13 C8 Cs4 142.9(5) . . ?
C3 C8 Cs4 83.4(5) . . ?
C11 C8 Cs4 68.6(5) . . ?
Li2 C8 Cs4 78.9(4) . . ?
Li3 C8 Cs4 78.4(4) . . ?
Cs1 C8 Cs4 136.5(3) . . ?
C12 C9 C14 123.6(8) . . ?
C12 C9 Li3 85.8(7) . . ?
C14 C9 Li3 74.8(7) . . ?
C12 C9 Cs3 82.8(5) . 1_455 ?
C14 C9 Cs3 142.4(6) . 1_455 ?
Li3 C9 Cs3 82.0(5) . 1_455 ?
C12 C9 H9 118.2 . . ?
C14 C9 H9 118.2 . . ?
Li3 C9 H9 110.8 . . ?
Cs3 C9 H9 45.1 1_455 . ?
C18 C10 C16 135.1(9) . . ?
C18 C10 C2 112.3(8) . . ?
C16 C10 C2 111.3(8) . . ?
C18 C10 Li1 60.2(6) . . ?
C16 C10 Li1 143.5(8) . . ?
C2 C10 Li1 75.2(6) . . ?
C18 C10 Cs2 130.3(6) . . ?
C16 C10 Cs2 63.0(5) . . ?
C2 C10 Cs2 85.2(5) . . ?
Li1 C10 Cs2 82.6(4) . . ?
C18 C10 Cs1 103.1(6) . . ?
C16 C10 Cs1 88.5(6) . . ?
C2 C10 Cs1 62.2(4) . . ?
Li1 C10 Cs1 123.5(5) . . ?
Cs2 C10 Cs1 125.5(3) . . ?
C20 C11 C14 134.4(9) . . ?
C20 C11 C8 111.9(8) . . ?
C14 C11 C8 112.5(8) . . ?
C20 C11 Li3 147.3(8) . . ?
C14 C11 Li3 58.2(6) . . ?
C8 C11 Li3 74.0(6) . . ?
C20 C11 Cs4 65.7(5) . . ?
C14 C11 Cs4 124.7(6) . . ?
C8 C11 Cs4 88.7(5) . . ?
Li3 C11 Cs4 82.8(4) . . ?
C20 C11 Cs1 88.1(6) . . ?
C14 C11 Cs1 104.3(6) . . ?
C8 C11 Cs1 61.5(4) . . ?
Li3 C11 Cs1 120.4(5) . . ?
Cs4 C11 Cs1 130.0(3) . . ?
C9 C12 C7 135.6(8) . . ?
C9 C12 C13 111.5(8) . . ?
C7 C12 C13 112.2(8) . . ?
C9 C12 Li3 60.9(6) . . ?
C7 C12 Li3 137.3(7) . . ?
C13 C12 Li3 77.6(6) . . ?
C9 C12 Li1 140.5(7) . . ?
C7 C12 Li1 59.9(6) . . ?
C13 C12 Li1 76.0(6) . . ?
Li3 C12 Li1 84.8(5) . . ?
C9 C12 Cs3 75.7(5) . 1_455 ?
C7 C12 Cs3 73.4(5) . 1_455 ?
C13 C12 Cs3 144.6(5) . 1_455 ?
Li3 C12 Cs3 76.6(4) . 1_455 ?
Li1 C12 Cs3 77.9(4) . 1_455 ?
C9 C12 Cs1 98.9(5) . . ?
C7 C12 Cs1 98.3(5) . . ?
C13 C12 Cs1 57.1(4) . . ?
Li3 C12 Cs1 119.6(4) . . ?
Li1 C12 Cs1 115.8(4) . . ?
Cs3 C12 Cs1 158.3(2) 1_455 . ?
C8 C13 C2 108.4(7) . . ?
C8 C13 C12 124.7(8) . . ?
C2 C13 C12 124.1(8) . . ?
C8 C13 Li2 72.3(6) . . ?
C2 C13 Li2 73.1(6) . . ?
C12 C13 Li2 135.8(7) . . ?
C8 C13 Li3 77.5(6) . . ?
C2 C13 Li3 144.1(7) . . ?
C12 C13 Li3 70.6(6) . . ?
Li2 C13 Li3 75.4(6) . . ?
C8 C13 Li1 145.3(6) . . ?
C2 C13 Li1 73.6(6) . . ?
C12 C13 Li1 72.6(6) . . ?
Li2 C13 Li1 75.5(5) . . ?
Li3 C13 Li1 82.1(5) . . ?
C8 C13 Cs1 75.2(4) . . ?
C2 C13 Cs1 74.3(4) . . ?
C12 C13 Cs1 101.5(5) . . ?
Li2 C13 Cs1 122.7(5) . . ?
Li3 C13 Cs1 139.1(5) . . ?
Li1 C13 Cs1 135.3(4) . . ?
C11 C14 C9 122.6(8) . . ?
C11 C14 Li3 90.7(7) . . ?
C9 C14 Li3 68.2(6) . . ?
C11 C14 H14 118.7 . . ?
C9 C14 H14 118.7 . . ?
Li3 C14 H14 111.9 . . ?
C1 C15 C6 123.7(8) . . ?
C1 C15 Cs3 81.1(5) . . ?
C6 C15 Cs3 88.6(5) . . ?
C1 C15 Cs1 78.8(5) . . ?
C6 C15 Cs1 66.5(5) . . ?
Cs3 C15 Cs1 130.0(3) . . ?
C1 C15 H15 118.1 . . ?
C6 C15 H15 118.1 . . ?
Cs3 C15 H15 100.9 . . ?
Cs1 C15 H15 128.9 . . ?
C19 C16 C10 124.3(9) . . ?
C19 C16 Cs2 78.2(6) . . ?
C10 C16 Cs2 92.9(6) . . ?
C19 C16 Cs1 74.9(6) . . ?
C10 C16 Cs1 69.9(5) . . ?
Cs2 C16 Cs1 130.0(3) . . ?
C19 C16 H16 117.8 . . ?
C10 C16 H16 117.8 . . ?
Cs2 C16 H16 99.5 . . ?
Cs1 C16 H16 130.3 . . ?
C6 C17 C20 124.9(8) . . ?
C6 C17 Cs4 96.0(6) . . ?
C20 C17 Cs4 72.1(5) . . ?
C6 C17 Cs1 64.9(5) . . ?
C20 C17 Cs1 84.2(6) . . ?
Cs4 C17 Cs1 132.7(3) . . ?
C6 C17 H17 117.5 . . ?
C20 C17 H17 117.5 . . ?
Cs4 C17 H17 102.7 . . ?
Cs1 C17 H17 124.6 . . ?
C10 C18 C7 124.1(8) . . ?
C10 C18 Li1 87.6(7) . . ?
C7 C18 Li1 71.2(6) . . ?
C10 C18 H18 117.9 . . ?
C7 C18 H18 117.9 . . ?
Li1 C18 H18 112.9 . . ?
C16 C19 C5 124.2(9) . . ?
C16 C19 Cs2 75.7(6) . . ?
C5 C19 Cs2 93.2(6) . . ?
C16 C19 Cs1 83.8(6) . . ?
C5 C19 Cs1 64.5(5) . . ?
Cs2 C19 Cs1 133.0(3) . . ?
C16 C19 H19 117.9 . . ?
C5 C19 H19 117.9 . . ?
Cs2 C19 H19 101.8 . . ?
Cs1 C19 H19 125.1 . . ?
C11 C20 C17 123.0(9) . . ?
C11 C20 Cs4 90.0(6) . . ?
C17 C20 Cs4 82.3(6) . . ?
C11 C20 Cs1 70.5(5) . . ?
C17 C20 Cs1 74.5(5) . . ?
Cs4 C20 Cs1 132.8(3) . . ?
C11 C20 H20 118.5 . . ?
C17 C20 H20 118.5 . . ?
Cs4 C20 H20 98.1 . . ?
Cs1 C20 H20 129.1 . . ?
C34 C21 C22 108.4(7) . . ?
C34 C21 C30 123.3(9) . . ?
C22 C21 C30 123.3(9) . . ?
C34 C21 Li2 71.9(6) . . ?
C22 C21 Li2 72.6(6) . . ?
C30 C21 Li2 141.5(7) . . ?
C34 C21 Cs5 81.7(5) . . ?
C22 C21 Cs5 81.3(5) . . ?
C30 C21 Cs5 84.5(5) . . ?
Li2 C21 Cs5 134.0(5) . . ?
C34 C21 Cs2 145.9(6) . . ?
C22 C21 Cs2 76.5(5) . . ?
C30 C21 Cs2 73.5(5) . . ?
Li2 C21 Cs2 77.9(4) . . ?
Cs5 C21 Cs2 131.9(3) . . ?
C34 C21 Cs3 78.9(5) . . ?
C22 C21 Cs3 137.5(5) . . ?
C30 C21 Cs3 78.2(5) . . ?
Li2 C21 Cs3 70.3(4) . . ?
Cs5 C21 Cs3 140.6(3) . . ?
Cs2 C21 Cs3 76.18(16) . . ?
C24 C22 C21 107.5(8) . . ?
C24 C22 C23 122.7(8) . . ?
C21 C22 C23 124.6(8) . . ?
C24 C22 Li2 72.5(6) . . ?
C21 C22 Li2 71.3(6) . . ?
C23 C22 Li2 142.1(7) . . ?
C24 C22 Li1 73.9(6) . . ?
C21 C22 Li1 144.6(7) . . ?
C23 C22 Li1 76.3(6) . . ?
Li2 C22 Li1 75.9(5) . . ?
C24 C22 Cs5 84.1(5) . . ?
C21 C22 Cs5 72.5(5) . . ?
C23 C22 Cs5 89.8(5) . . ?
Li2 C22 Cs5 127.7(5) . . ?
Li1 C22 Cs5 141.0(4) . . ?
C24 C22 Cs2 145.2(5) . . ?
C21 C22 Cs2 81.0(5) . . ?
C23 C22 Cs2 71.3(5) . . ?
Li2 C22 Cs2 79.0(4) . . ?
Li1 C22 Cs2 80.1(4) . . ?
Cs5 C22 Cs2 130.0(3) . . ?
C39 C23 C22 112.1(8) . . ?
C39 C23 C27 134.4(9) . . ?
C22 C23 C27 112.2(8) . . ?
C39 C23 Li1 147.5(7) . . ?
C22 C23 Li1 72.5(6) . . ?
C27 C23 Li1 59.5(6) . . ?
C39 C23 Cs2 65.9(5) . . ?
C22 C23 Cs2 85.5(5) . . ?
C27 C23 Cs2 127.9(6) . . ?
Li1 C23 Cs2 83.0(4) . . ?
C39 C23 Cs5 83.0(6) . . ?
C22 C23 Cs5 66.0(5) . . ?
C27 C23 Cs5 105.7(5) . . ?
Li1 C23 Cs5 125.1(4) . . ?
Cs2 C23 Cs5 125.9(3) . . ?
C22 C24 C25 108.3(7) . . ?
C22 C24 C37 125.2(8) . . ?
C25 C24 C37 124.0(8) . . ?
C22 C24 Li2 71.9(6) . . ?
C25 C24 Li2 71.6(6) . . ?
C37 C24 Li2 136.6(6) . . ?
C22 C24 Li1 75.0(6) . . ?
C25 C24 Li1 144.2(7) . . ?
C37 C24 Li1 72.2(6) . . ?
Li2 C24 Li1 76.1(5) . . ?
C22 C24 Li3 143.8(6) . . ?
C25 C24 Li3 73.7(6) . . ?
C37 C24 Li3 72.7(6) . . ?
Li2 C24 Li3 74.9(5) . . ?
Li1 C24 Li3 83.4(6) . . ?
C22 C24 Cs5 71.2(4) . . ?
C25 C24 Cs5 78.0(4) . . ?
C37 C24 Cs5 102.7(5) . . ?
Li2 C24 Cs5 120.6(4) . . ?
Li1 C24 Cs5 133.4(5) . . ?
Li3 C24 Cs5 140.8(5) . . ?
C34 C25 C24 108.1(8) . . ?
C34 C25 C26 124.0(8) . . ?
C24 C25 C26 123.7(8) . . ?
C34 C25 Li2 71.4(6) . . ?
C24 C25 Li2 72.6(6) . . ?
C26 C25 Li2 140.0(7) . . ?
C34 C25 Li3 143.6(7) . . ?
C24 C25 Li3 75.3(6) . . ?
C26 C25 Li3 74.8(6) . . ?
Li2 C25 Li3 75.5(5) . . ?
C34 C25 Cs5 71.2(5) . . ?
C24 C25 Cs5 77.6(5) . . ?
C26 C25 Cs5 99.0(5) . . ?
Li2 C25 Cs5 120.9(5) . . ?
Li3 C25 Cs5 141.7(4) . . ?
C34 C25 Cs4 79.7(5) . . ?
C24 C25 Cs4 144.4(5) . . ?
C26 C25 Cs4 70.6(5) . . ?
Li2 C25 Cs4 77.7(4) . . ?
Li3 C25 Cs4 78.7(4) . . ?
Cs5 C25 Cs4 135.9(2) . . ?
C35 C26 C25 112.3(8) . . ?
C35 C26 C40 133.6(9) . . ?
C25 C26 C40 112.4(9) . . ?
C35 C26 Li3 61.2(6) . . ?
C25 C26 Li3 73.9(6) . . ?
C40 C26 Li3 145.2(8) . . ?
C35 C26 Cs4 129.4(6) . . ?
C25 C26 Cs4 87.0(5) . . ?
C40 C26 Cs4 64.3(5) . . ?
Li3 C26 Cs4 82.5(4) . . ?
C35 C26 Cs5 103.3(6) . . ?
C25 C26 Cs5 59.5(5) . . ?
C40 C26 Cs5 89.4(6) . . ?
Li3 C26 Cs5 120.4(5) . . ?
Cs4 C26 Cs5 126.1(3) . . ?
C23 C27 C32 123.1(8) . . ?
C23 C27 Li1 88.3(6) . . ?
C32 C27 Li1 69.2(6) . . ?
C23 C27 H27 118.5 . . ?
C32 C27 H27 118.5 . . ?
Li1 C27 H27 113.7 . . ?
C33 C28 C34 112.9(9) . . ?
C33 C28 C36 132.9(10) . . ?
C34 C28 C36 112.0(10) . . ?
C33 C28 Cs5 97.3(6) . . ?
C34 C28 Cs5 65.7(5) . . ?
C36 C28 Cs5 88.5(6) . . ?
C33 C28 Cs4 63.1(6) . . ?
C34 C28 Cs4 85.3(6) . . ?
C36 C28 Cs4 134.5(6) . . ?
Cs5 C28 Cs4 135.9(3) . . ?
C33 C28 Cs3 134.8(7) . . ?
C34 C28 Cs3 80.5(5) . . ?
C36 C28 Cs3 66.5(5) . . ?
Cs5 C28 Cs3 126.4(3) . . ?
Cs4 C28 Cs3 76.14(18) . . ?
C36 C29 C30 123.4(9) . . ?
C36 C29 Cs3 77.7(6) . . ?
C30 C29 Cs3 91.5(5) . . ?
C36 C29 Cs5 83.2(6) . . ?
C30 C29 Cs5 63.4(5) . . ?
Cs3 C29 Cs5 131.7(3) . . ?
C36 C29 H29 118.3 . . ?
C30 C29 H29 118.3 . . ?
Cs3 C29 H29 101.3 . . ?
Cs5 C29 H29 126.7 . . ?
C38 C30 C21 112.1(9) . . ?
C38 C30 C29 132.4(9) . . ?
C21 C30 C29 112.4(10) . . ?
C38 C30 Cs5 86.9(6) . . ?
C21 C30 Cs5 69.6(5) . . ?
C29 C30 Cs5 93.4(6) . . ?
C38 C30 Cs2 64.3(5) . . ?
C21 C30 Cs2 83.8(5) . . ?
C29 C30 Cs2 136.5(6) . . ?
Cs5 C30 Cs2 129.8(3) . . ?
C38 C30 Cs3 137.8(6) . . ?
C21 C30 Cs3 80.3(5) . . ?
C29 C30 Cs3 66.3(5) . . ?
Cs5 C30 Cs3 133.8(3) . . ?
Cs2 C30 Cs3 78.06(17) . . ?
C37 C31 C35 123.4(8) . . ?
C37 C31 Li3 86.8(7) . . ?
C35 C31 Li3 73.3(6) . . ?
C37 C31 Cs3 85.4(5) . 1_455 ?
C35 C31 Cs3 141.9(6) . 1_455 ?
Li3 C31 Cs3 85.4(5) . 1_455 ?
C37 C31 H31 118.3 . . ?
C35 C31 H31 118.3 . . ?
Li3 C31 H31 111.3 . . ?
C37 C32 C27 122.8(8) . . ?
C37 C32 Li1 85.9(6) . . ?
C27 C32 Li1 73.5(6) . . ?
C37 C32 Cs3 81.9(5) . 1_455 ?
C27 C32 Cs3 145.4(6) . 1_455 ?
Li1 C32 Cs3 86.0(5) . 1_455 ?
C37 C32 H32 118.6 . . ?
C27 C32 H32 118.6 . . ?
Li1 C32 H32 111.8 . . ?
C40 C33 C28 124.0(9) . . ?
C40 C33 Cs4 76.3(6) . . ?
C28 C33 Cs4 93.7(6) . . ?
C40 C33 H33 118.0 . . ?
C28 C33 H33 118.0 . . ?
Cs4 C33 H33 100.5 . . ?
C21 C34 C25 107.7(7) . . ?
C21 C34 C28 124.1(9) . . ?
C25 C34 C28 123.0(9) . . ?
C21 C34 Li2 72.1(6) . . ?
C25 C34 Li2 72.6(6) . . ?
C28 C34 Li2 141.2(7) . . ?
C21 C34 Cs5 72.4(5) . . ?
C25 C34 Cs5 83.9(5) . . ?
C28 C34 Cs5 90.2(5) . . ?
Li2 C34 Cs5 128.3(5) . . ?
C21 C34 Cs4 145.0(6) . . ?
C25 C34 Cs4 78.6(5) . . ?
C28 C34 Cs4 72.4(6) . . ?
Li2 C34 Cs4 77.5(4) . . ?
Cs5 C34 Cs4 142.2(3) . . ?
C21 C34 Cs3 79.9(5) . . ?
C25 C34 Cs3 137.7(5) . . ?
C28 C34 Cs3 77.8(5) . . ?
Li2 C34 Cs3 70.6(4) . . ?
Cs5 C34 Cs3 136.1(3) . . ?
Cs4 C34 Cs3 73.86(15) . . ?
C26 C35 C31 123.3(8) . . ?
C26 C35 Li3 86.6(7) . . ?
C31 C35 Li3 70.1(6) . . ?
C26 C35 H35 118.4 . . ?
C31 C35 H35 118.4 . . ?
Li3 C35 H35 114.9 . . ?
C29 C36 C28 123.5(9) . . ?
C29 C36 Cs3 78.8(6) . . ?
C28 C36 Cs3 91.2(6) . . ?
C29 C36 Cs5 74.8(6) . . ?
C28 C36 Cs5 69.0(5) . . ?
Cs3 C36 Cs5 128.5(3) . . ?
C29 C36 H36 118.3 . . ?
C28 C36 H36 118.3 . . ?
Cs3 C36 H36 100.5 . . ?
Cs5 C36 H36 130.9 . . ?
C32 C37 C31 135.5(8) . . ?
C32 C37 C24 111.9(8) . . ?
C31 C37 C24 111.9(8) . . ?
C32 C37 Li1 60.9(6) . . ?
C31 C37 Li1 139.5(7) . . ?
C24 C37 Li1 75.7(6) . . ?
C32 C37 Li3 139.8(7) . . ?
C31 C37 Li3 60.5(6) . . ?
C24 C37 Li3 75.8(6) . . ?
Li1 C37 Li3 85.1(6) . . ?
C32 C37 Cs3 76.1(5) . 1_455 ?
C31 C37 Cs3 72.4(5) . 1_455 ?
C24 C37 Cs3 145.5(5) . 1_455 ?
Li1 C37 Cs3 80.3(4) . 1_455 ?
Li3 C37 Cs3 77.8(4) . 1_455 ?
C32 C37 Cs5 95.7(5) . . ?
C31 C37 Cs5 102.0(5) . . ?
C24 C37 Cs5 56.3(4) . . ?
Li1 C37 Cs5 113.7(4) . . ?
Li3 C37 Cs5 118.6(4) . . ?
Cs3 C37 Cs5 158.2(2) 1_455 . ?
C30 C38 C39 125.0(9) . . ?
C30 C38 Cs2 92.2(6) . . ?
C39 C38 Cs2 74.6(6) . . ?
C30 C38 Cs5 69.2(5) . . ?
C39 C38 Cs5 82.9(6) . . ?
Cs2 C38 Cs5 134.7(3) . . ?
C30 C38 H38 117.5 . . ?
C39 C38 H38 117.5 . . ?
Cs2 C38 H38 104.2 . . ?
Cs5 C38 H38 121.2 . . ?
C23 C39 C38 122.8(9) . . ?
C23 C39 Cs2 89.6(6) . . ?
C38 C39 Cs2 79.1(6) . . ?
C23 C39 Cs5 73.9(5) . . ?
C38 C39 Cs5 73.7(6) . . ?
Cs2 C39 Cs5 132.2(3) . . ?
C23 C39 H39 118.6 . . ?
C38 C39 H39 118.6 . . ?
Cs2 C39 H39 101.8 . . ?
Cs5 C39 H39 125.7 . . ?
C33 C40 C26 123.3(10) . . ?
C33 C40 Cs4 78.3(6) . . ?
C26 C40 Cs4 91.8(6) . . ?
C33 C40 H40 118.3 . . ?
C26 C40 H40 118.3 . . ?
Cs4 C40 H40 100.4 . . ?
C42 O1 C41 120(2) . . ?
C42 O1 Cs1 121.9(10) . . ?
C41 O1 Cs1 107.7(17) . . ?
C44 O2 C43 104.8(18) . . ?
C44 O2 Cs1 111.9(10) . . ?
C43 O2 Cs1 116.2(9) . . ?
C44 O2 Cs1 105.3(11) . 2_667 ?
C43 O2 Cs1 101.1(14) . 2_667 ?
Cs1 O2 Cs1 116.3(7) . 2_667 ?
C46 O3 C45 112.8(16) . . ?
C46 O3 Cs1 116.4(15) . . ?
C45 O3 Cs1 122.4(10) . . ?
O1 C41 H41A 109.5 . . ?
O1 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O1 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O1 C42 C43 121.7(18) . . ?
O1 C42 H42A 106.9 . . ?
C43 C42 H42A 106.9 . . ?
O1 C42 H42B 106.9 . . ?
C43 C42 H42B 106.9 . . ?
H42A C42 H42B 106.7 . . ?
C42 C43 O2 116.1(16) . . ?
C42 C43 H43A 108.3 . . ?
O2 C43 H43A 108.3 . . ?
C42 C43 H43B 108.3 . . ?
O2 C43 H43B 108.3 . . ?
H43A C43 H43B 107.4 . . ?
O2 C44 C45 110.1(15) . . ?
O2 C44 H44A 109.6 . . ?
C45 C44 H44A 109.6 . . ?
O2 C44 H44B 109.6 . . ?
C45 C44 H44B 109.6 . . ?
H44A C44 H44B 108.2 . . ?
O3 C45 C44 108.8(16) . . ?
O3 C45 H45A 109.9 . . ?
C44 C45 H45A 109.9 . . ?
O3 C45 H45B 109.9 . . ?
C44 C45 H45B 109.9 . . ?
H45A C45 H45B 108.3 . . ?
O3 C46 H46A 109.5 . . ?
O3 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
O3 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C42X O1X C41X 117(3) . . ?
C42X O1X Cs1 119.7(16) . . ?
C41X O1X Cs1 110(3) . . ?
C44X O2X C43X 117(3) . . ?
C44X O2X Cs1 104(3) . . ?
C43X O2X Cs1 107(2) . . ?
Cs1 O2X Cs1 111.7(15) . 2_667 ?
C46X O3X C45X 111(2) . . ?
C46X O3X Cs1 122(3) . . ?
C45X O3X Cs1 125.9(16) . . ?
O1X C41X H41D 109.5 . . ?
O1X C41X H41E 109.5 . . ?
H41D C41X H41E 109.5 . . ?
O1X C41X H41F 109.5 . . ?
H41D C41X H41F 109.5 . . ?
H41E C41X H41F 109.5 . . ?
O1X C42X C43X 116(3) . . ?
O1X C42X H42C 108.2 . . ?
C43X C42X H42C 108.2 . . ?
O1X C42X H42D 108.2 . . ?
C43X C42X H42D 108.2 . . ?
H42C C42X H42D 107.4 . . ?
C42X C43X O2X 109(3) . . ?
C42X C43X H43C 109.9 . . ?
O2X C43X H43C 109.9 . . ?
Cs1 C43X H43C 71.8 2_667 . ?
C42X C43X H43D 109.9 . . ?
O2X C43X H43D 109.9 . . ?
Cs1 C43X H43D 47.0 2_667 . ?
H43C C43X H43D 108.3 . . ?
O2X C44X C45X 108(2) . . ?
O2X C44X H44C 110.0 . . ?
C45X C44X H44C 110.0 . . ?
Cs1 C44X H44C 65.2 2_667 . ?
O2X C44X H44D 110.0 . . ?
C45X C44X H44D 110.0 . . ?
Cs1 C44X H44D 50.0 2_667 . ?
H44C C44X H44D 108.4 . . ?
O3X C45X C44X 107(3) . . ?
C44X C45X Cs1 76.9(16) . . ?
O3X C45X H45C 110.3 . . ?
C44X C45X H45C 110.3 . . ?
Cs1 C45X H45C 142.9 . . ?
O3X C45X H45D 110.3 . . ?
C44X C45X H45D 110.3 . . ?
Cs1 C45X H45D 102.1 . . ?
H45C C45X H45D 108.6 . . ?
O3X C46X H46D 109.5 . . ?
O3X C46X H46E 109.5 . . ?
H46D C46X H46E 109.5 . . ?
O3X C46X H46F 109.5 . . ?
H46D C46X H46F 109.5 . . ?
H46E C46X H46F 109.5 . . ?
C60 O12 C59 117.0(19) . . ?
C60 O12 Cs4 105.7(13) . . ?
C59 O12 Cs4 97.6(16) . . ?
C62 O13 C61 115.2(14) . . ?
C62 O13 Cs4 119.0(10) . . ?
C61 O13 Cs4 121.0(11) . . ?
C63 O14 C64 110.6(13) . . ?
C63 O14 Cs4 106.2(12) . . ?
C64 O14 Cs4 100.5(10) . . ?
O12 C59 H59A 109.5 . . ?
O12 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
O12 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O12 C60 C61 115.0(18) . . ?
O12 C60 H60A 108.5 . . ?
C61 C60 H60A 108.5 . . ?
O12 C60 H60B 108.5 . . ?
C61 C60 H60B 108.5 . . ?
H60A C60 H60B 107.5 . . ?
C60 C61 O13 110.2(17) . . ?
C60 C61 H61A 109.6 . . ?
O13 C61 H61A 109.6 . . ?
C60 C61 H61B 109.6 . . ?
O13 C61 H61B 109.6 . . ?
H61A C61 H61B 108.1 . . ?
O13 C62 C63 109.4(16) . . ?
O13 C62 H62A 109.8 . . ?
C63 C62 H62A 109.8 . . ?
O13 C62 H62B 109.8 . . ?
C63 C62 H62B 109.8 . . ?
H62A C62 H62B 108.2 . . ?
O14 C63 C62 107.5(16) . . ?
O14 C63 H63A 110.2 . . ?
C62 C63 H63A 110.2 . . ?
O14 C63 H63B 110.2 . . ?
C62 C63 H63B 110.2 . . ?
H63A C63 H63B 108.5 . . ?
O14 C64 H64A 109.5 . . ?
O14 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
O14 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C60X O12X C59X 116(2) . . ?
C60X O12X Cs4 111.1(16) . . ?
C59X O12X Cs4 105.9(18) . . ?
C62X O13X C61X 115.3(18) . . ?
C62X O13X Cs4 124.0(15) . . ?
C61X O13X Cs4 113.4(14) . . ?
C64X O14X C63X 114(2) . . ?
C64X O14X Cs4 102(2) . . ?
C63X O14X Cs4 109.1(18) . . ?
O12X C59X H59D 109.5 . . ?
O12X C59X H59E 109.5 . . ?
H59D C59X H59E 109.5 . . ?
O12X C59X H59F 109.5 . . ?
H59D C59X H59F 109.5 . . ?
H59E C59X H59F 109.5 . . ?
O12X C60X C61X 120(2) . . ?
O12X C60X H60C 107.2 . . ?
C61X C60X H60C 107.2 . . ?
O12X C60X H60D 107.2 . . ?
C61X C60X H60D 107.2 . . ?
H60C C60X H60D 106.9 . . ?
C60X C61X O13X 111(2) . . ?
C60X C61X H61C 109.3 . . ?
O13X C61X H61C 109.3 . . ?
C60X C61X H61D 109.3 . . ?
O13X C61X H61D 109.3 . . ?
H61C C61X H61D 108.0 . . ?
O13X C62X C63X 109(2) . . ?
O13X C62X H62C 109.8 . . ?
C63X C62X H62C 109.8 . . ?
O13X C62X H62D 109.8 . . ?
C63X C62X H62D 109.8 . . ?
H62C C62X H62D 108.3 . . ?
O14X C63X C62X 107(2) . . ?
O14X C63X H63C 110.4 . . ?
C62X C63X H63C 110.4 . . ?
O14X C63X H63D 110.4 . . ?
C62X C63X H63D 110.4 . . ?
H63C C63X H63D 108.6 . . ?
O14X C64X H64D 109.5 . . ?
O14X C64X H64E 109.5 . . ?
H64D C64X H64E 109.5 . . ?
O14X C64X H64F 109.5 . . ?
H64D C64X H64F 109.5 . . ?
H64E C64X H64F 109.5 . . ?
C48 O4 C47 111.8(12) . . ?
C48 O4 Cs2 105.4(8) . . ?
C47 O4 Cs2 95.1(10) . . ?
C50 O5 C49 114.4(10) . . ?
C50 O5 Cs2 118.4(7) . . ?
C49 O5 Cs2 117.0(7) . . ?
C51 O6 C52 112.7(10) . . ?
C51 O6 Cs2 110.0(8) . . ?
C52 O6 Cs2 101.1(9) . . ?
O4 C47 H47A 109.5 . . ?
O4 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
O4 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O4 C48 C49 108.1(13) . . ?
O4 C48 H48A 110.1 . . ?
C49 C48 H48A 110.1 . . ?
O4 C48 H48B 110.1 . . ?
C49 C48 H48B 110.1 . . ?
H48A C48 H48B 108.4 . . ?
O5 C49 C48 111.2(12) . . ?
O5 C49 H49A 109.4 . . ?
C48 C49 H49A 109.4 . . ?
O5 C49 H49B 109.4 . . ?
C48 C49 H49B 109.4 . . ?
H49A C49 H49B 108.0 . . ?
O5 C50 C51 110.0(10) . . ?
O5 C50 H50A 109.7 . . ?
C51 C50 H50A 109.7 . . ?
O5 C50 H50B 109.7 . . ?
C51 C50 H50B 109.7 . . ?
H50A C50 H50B 108.2 . . ?
O6 C51 C50 110.4(11) . . ?
O6 C51 H51A 109.6 . . ?
C50 C51 H51A 109.6 . . ?
O6 C51 H51B 109.6 . . ?
C50 C51 H51B 109.6 . . ?
H51A C51 H51B 108.1 . . ?
O6 C52 H52A 109.5 . . ?
O6 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
O6 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C48X O4X C47X 113(3) . . ?
C48X O4X Cs2 112(2) . . ?
C47X O4X Cs2 116(3) . . ?
C50X O5X C49X 114(2) . . ?
C50X O5X Cs2 120(2) . . ?
C49X O5X Cs2 112(2) . . ?
C51X O6X C52X 110(3) . . ?
C51X O6X Cs2 107(3) . . ?
C52X O6X Cs2 111(5) . . ?
O4X C47X H47D 109.5 . . ?
O4X C47X H47E 109.5 . . ?
H47D C47X H47E 109.5 . . ?
O4X C47X H47F 109.5 . . ?
H47D C47X H47F 109.5 . . ?
H47E C47X H47F 109.5 . . ?
O4X C48X C49X 110(3) . . ?
O4X C48X H48C 109.6 . . ?
C49X C48X H48C 109.6 . . ?
O4X C48X H48D 109.6 . . ?
C49X C48X H48D 109.6 . . ?
H48C C48X H48D 108.1 . . ?
O5X C49X C48X 110(3) . . ?
O5X C49X H49C 109.7 . . ?
C48X C49X H49C 109.7 . . ?
O5X C49X H49D 109.7 . . ?
C48X C49X H49D 109.7 . . ?
H49C C49X H49D 108.2 . . ?
O5X C50X C51X 111(2) . . ?
O5X C50X H50C 109.5 . . ?
C51X C50X H50C 109.5 . . ?
O5X C50X H50D 109.5 . . ?
C51X C50X H50D 109.5 . . ?
H50C C50X H50D 108.1 . . ?
O6X C51X C50X 109(2) . . ?
O6X C51X H51C 109.9 . . ?
C50X C51X H51C 109.9 . . ?
O6X C51X H51D 109.9 . . ?
C50X C51X H51D 109.9 . . ?
H51C C51X H51D 108.3 . . ?
O6X C52X H52D 109.5 . . ?
O6X C52X H52E 109.5 . . ?
H52D C52X H52E 109.5 . . ?
O6X C52X H52F 109.5 . . ?
H52D C52X H52F 109.5 . . ?
H52E C52X H52F 109.5 . . ?
C54 O7 C53 112.0(7) . . ?
C54 O7 Cs5 124.7(6) . 2_656 ?
C53 O7 Cs5 93.3(5) . 2_656 ?
C54 O7 Cs5 104.2(5) . . ?
C53 O7 Cs5 95.8(5) . . ?
Cs5 O7 Cs5 121.82(19) 2_656 . ?
C56 O8 C55 113.1(8) . . ?
C56 O8 Cs5 121.5(6) . . ?
C55 O8 Cs5 118.9(5) . . ?
C57 O9 C58 111.3(9) . . ?
C57 O9 Cs5 107.2(6) . . ?
C58 O9 Cs5 106.2(7) . . ?
O7 C53 H53A 109.5 . . ?
O7 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
O7 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O7 C54 C55 108.7(8) . . ?
O7 C54 H54A 110.0 . . ?
C55 C54 H54A 110.0 . . ?
O7 C54 H54B 110.0 . . ?
C55 C54 H54B 110.0 . . ?
H54A C54 H54B 108.3 . . ?
O8 C55 C54 108.8(8) . . ?
O8 C55 H55A 109.9 . . ?
C54 C55 H55A 109.9 . . ?
O8 C55 H55B 109.9 . . ?
C54 C55 H55B 109.9 . . ?
H55A C55 H55B 108.3 . . ?
O8 C56 C57 109.5(9) . . ?
O8 C56 H56A 109.8 . . ?
C57 C56 H56A 109.8 . . ?
O8 C56 H56B 109.8 . . ?
C57 C56 H56B 109.8 . . ?
H56A C56 H56B 108.2 . . ?
O9 C57 C56 109.3(9) . . ?
O9 C57 H57A 109.8 . . ?
C56 C57 H57A 109.8 . . ?
O9 C57 H57B 109.8 . . ?
C56 C57 H57B 109.8 . . ?
H57A C57 H57B 108.3 . . ?
O9 C58 H58A 109.5 . . ?
O9 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
O9 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?

_refine_diff_density_max         3.994
_refine_diff_density_min         -2.830
_refine_diff_density_rms         0.160



