# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_jcw35
_database_code_depnum_ccdc_archive 'CCDC 2068541'
loop_
_audit_author_name
_audit_author_address
'Joseph W. ZIller'
;University of California Irvine
United States of America
;
_audit_update_record             
;
2021-03-07 deposited with the CCDC.	2021-05-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57 H111 Na O12 Si6 Th'
_chemical_formula_weight         1412.02

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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'

_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                   13.8938(13)
_cell_length_b                   14.4588(13)
_cell_length_c                   18.3420(17)
_cell_angle_alpha                74.4602(14)
_cell_angle_beta                 84.1350(14)
_cell_angle_gamma                83.5214(14)
_cell_volume                     3517.3(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    9908
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      25.63

_exptl_crystal_description       irregular
_exptl_crystal_colour            red
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    not_measured
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_F_000             1468
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.289
_exptl_crystal_size_mid          0.258
_exptl_crystal_size_min          0.153
_exptl_absorpt_coefficient_mu    2.280
_shelx_estimated_absorpt_T_min   0.559
_shelx_estimated_absorpt_T_max   0.722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5424
_exptl_absorpt_correction_T_max  0.6465
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_absorpt_special_details   
; 
Reflections not merged 
42680 Corrected reflections written to file jcw35s.hkl 
Estimated minimum and maximum transmission:  0.5424  0.6465 
The ratio (0.8390) of these values is more reliable than their absolute values 
Additional spherical absorption correction applied with mu*r =  0.3000 
Lambda/2 correction factor = 0.00150 
;
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39152
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.156
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12873
_reflns_number_gt                10989
_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. 
  
 _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       'Bruker APEX2 2014.11-0, 2014'
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;          
A red crystal of approximate dimensions 0.153 x 0.258 x 0.289 mm was mounted 
in a cryoloop and transferred to a Bruker SMART APEX II diffractometer.  The 
APEX2 program package was used to determine the unit-cell parameters and for 
data collection (30 sec/frame scan time).  The raw frame data was processed 
using SAINT and SADABS to yield the reflection data file.  Subsequent 
calculations were carried out using the SHELXTL program package.  There were 
no systematic absences nor any diffraction symmetry other than the Friedel 
condition.  The centrosymmetric triclinic space group P-1 was assigned and later 
determined to be correct.

The structure was solved by direct methods and refined on F2 by full-matrix 
least-squares techniques.  The analytical scattering factors for neutral atoms 
were used throughout the analysis. Hydrogen atoms were included using a riding 
model.  Disordered atoms were included using multiple components, partial 
site-occupancy-factors, thermal (EADP) and geometric restraints (DFIX).

Least-squares analysis yielded wR2 = 0.1218 and Goof = 1.044 for 598 variables 
refined against 12873 data (0.80 Å), R1 = 0.0479 for those 10989 data 
with I > 2.0sigma(I).
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0628P)²+10.9936P] 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         12873
_refine_ls_number_parameters     598
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1218
_refine_ls_wR_factor_gt          0.1153
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form 
_vrf_PLAT201_jcw35               
; 
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......30 Report 
RESPONSE: ...The 18-Crown-6 rings were not well defined.  It was deemed best to 
refine those rings as isotropic.  Disordered atoms were included using isotropic 
thermal parameters. 
;
_vrf_PLAT241_jcw35               
; 
PROBLEM: High   ?MainMol? Ueq as Compared to Neighbors of C37 Check 
RESPONSE: ... Several atoms in the 18-Crown-6 rings exhibited high thermal motion. 
;
# end Validation Reply Form 

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 0.26895(2) 0.79096(2) 0.31406(2) 0.02280(8) Uani 1 1 d . . . . .
Si1 Si 0.03784(13) 0.76899(16) 0.48753(10) 0.0425(5) Uani 1 1 d . . . . .
Si2 Si 0.32582(15) 1.03780(14) 0.38050(11) 0.0400(4) Uani 1 1 d . . . . .
Si3 Si 0.58098(13) 0.76894(16) 0.29525(11) 0.0441(5) Uani 1 1 d . . . . .
Si4 Si 0.31514(14) 0.48401(13) 0.40460(11) 0.0429(5) Uani 1 1 d . . . . .
Si5 Si 0.31290(14) 0.97002(12) 0.08579(9) 0.0342(4) Uani 1 1 d . . . . .
Si6 Si 0.03811(13) 0.70049(13) 0.22210(10) 0.0333(4) Uani 1 1 d . . . . .
C1 C 0.1587(4) 0.8086(5) 0.4481(3) 0.0335(14) Uani 1 1 d . . . . .
C2 C 0.1786(4) 0.9030(4) 0.4058(3) 0.0306(14) Uani 1 1 d . . . . .
H2A H 0.1308 0.9505 0.3818 0.037 Uiso 1 1 calc R U . . .
C3 C 0.2794(5) 0.9185(5) 0.4034(3) 0.0340(14) Uani 1 1 d . . . . .
C4 C 0.3215(5) 0.8278(5) 0.4467(3) 0.0341(14) Uani 1 1 d . . . . .
H4A H 0.3883 0.8136 0.4559 0.041 Uiso 1 1 calc R U . . .
C5 C 0.2511(4) 0.7640(5) 0.4731(3) 0.0318(14) Uani 1 1 d . . . . .
H5A H 0.2623 0.6998 0.5034 0.038 Uiso 1 1 calc R U . . .
C6 C 0.0023(6) 0.8126(7) 0.5752(4) 0.071(3) Uani 1 1 d . . . . .
H6A H -0.0606 0.7902 0.5978 0.106 Uiso 1 1 calc R U . . .
H6B H -0.0024 0.8832 0.5616 0.106 Uiso 1 1 calc R U . . .
H6C H 0.0516 0.7872 0.6118 0.106 Uiso 1 1 calc R U . . .
C7 C 0.0385(6) 0.6350(6) 0.5141(4) 0.058(2) Uani 1 1 d . . . . .
H7A H -0.0279 0.6170 0.5296 0.086 Uiso 1 1 calc R U . . .
H7B H 0.0798 0.6072 0.5562 0.086 Uiso 1 1 calc R U . . .
H7C H 0.0639 0.6104 0.4703 0.086 Uiso 1 1 calc R U . . .
C8 C -0.0597(5) 0.8277(7) 0.4217(4) 0.056(2) Uani 1 1 d . . . . .
H8A H -0.1228 0.8067 0.4453 0.084 Uiso 1 1 calc R U . . .
H8B H -0.0458 0.8090 0.3738 0.084 Uiso 1 1 calc R U . . .
H8C H -0.0612 0.8979 0.4116 0.084 Uiso 1 1 calc R U . . .
C9 C 0.4558(6) 1.0416(6) 0.3438(6) 0.073(3) Uani 1 1 d . . . . .
H9A H 0.4719 1.1087 0.3273 0.109 Uiso 1 1 calc R U . . .
H9B H 0.4668 1.0127 0.3007 0.109 Uiso 1 1 calc R U . . .
H9C H 0.4971 1.0053 0.3841 0.109 Uiso 1 1 calc R U . . .
C10 C 0.3103(9) 1.0819(6) 0.4687(5) 0.078(3) Uani 1 1 d . . . . .
H10A H 0.3220 1.1502 0.4556 0.117 Uiso 1 1 calc R U . . .
H10B H 0.3568 1.0446 0.5046 0.117 Uiso 1 1 calc R U . . .
H10C H 0.2440 1.0740 0.4919 0.117 Uiso 1 1 calc R U . . .
C11 C 0.2509(6) 1.1264(5) 0.3105(4) 0.0482(18) Uani 1 1 d . . . . .
H11A H 0.2658 1.1918 0.3081 0.072 Uiso 1 1 calc R U . . .
H11B H 0.1818 1.1199 0.3262 0.072 Uiso 1 1 calc R U . . .
H11C H 0.2655 1.1141 0.2604 0.072 Uiso 1 1 calc R U . . .
C12 C 0.4633(4) 0.7187(5) 0.3002(4) 0.0348(15) Uani 1 1 d . . . . .
C13 C 0.4191(4) 0.6554(4) 0.3659(4) 0.0336(14) Uani 1 1 d . . . . .
H13A H 0.4326 0.6506 0.4166 0.040 Uiso 1 1 calc R U . . .
C14 C 0.3523(4) 0.6004(4) 0.3453(3) 0.0327(14) Uani 1 1 d . . . . .
C15 C 0.3567(4) 0.6308(4) 0.2647(4) 0.0326(14) Uani 1 1 d . . . . .
H15A H 0.3204 0.6069 0.2336 0.039 Uiso 1 1 calc R U . . .
C16 C 0.4219(4) 0.7007(5) 0.2380(3) 0.0338(15) Uani 1 1 d . . . . .
H16A H 0.4367 0.7317 0.1861 0.041 Uiso 1 1 calc R U . . .
C17 C 0.6792(6) 0.6746(8) 0.2815(5) 0.075(3) Uani 1 1 d . . . . .
H17A H 0.7426 0.6996 0.2785 0.112 Uiso 1 1 calc R U . . .
H17B H 0.6717 0.6574 0.2344 0.112 Uiso 1 1 calc R U . . .
H17C H 0.6748 0.6174 0.3244 0.112 Uiso 1 1 calc R U . . .
C18 C 0.5962(6) 0.8767(7) 0.2126(5) 0.066(3) Uani 1 1 d . . . . .
H18A H 0.6561 0.9049 0.2156 0.099 Uiso 1 1 calc R U . . .
H18B H 0.5406 0.9246 0.2137 0.099 Uiso 1 1 calc R U . . .
H18C H 0.5998 0.8569 0.1652 0.099 Uiso 1 1 calc R U . . .
C19 C 0.6016(5) 0.7969(6) 0.3857(4) 0.0524(19) Uani 1 1 d . . . . .
H19A H 0.6676 0.8160 0.3829 0.079 Uiso 1 1 calc R U . . .
H19B H 0.5934 0.7397 0.4281 0.079 Uiso 1 1 calc R U . . .
H19C H 0.5546 0.8498 0.3937 0.079 Uiso 1 1 calc R U . . .
C20 C 0.2870(7) 0.4837(6) 0.5061(4) 0.070(3) Uani 1 1 d . . . . .
H20A H 0.2732 0.4188 0.5358 0.105 Uiso 1 1 calc R U . . .
H20B H 0.2302 0.5291 0.5107 0.105 Uiso 1 1 calc R U . . .
H20C H 0.3429 0.5031 0.5252 0.105 Uiso 1 1 calc R U . . .
C21 C 0.2112(6) 0.4424(6) 0.3671(6) 0.067(3) Uani 1 1 d . . . . .
H21A H 0.1968 0.3785 0.3986 0.101 Uiso 1 1 calc R U . . .
H21B H 0.2289 0.4390 0.3147 0.101 Uiso 1 1 calc R U . . .
H21C H 0.1536 0.4881 0.3684 0.101 Uiso 1 1 calc R U . . .
C22 C 0.4220(5) 0.3929(5) 0.4006(4) 0.0489(19) Uani 1 1 d . . . . .
H22A H 0.4041 0.3287 0.4289 0.073 Uiso 1 1 calc R U . . .
H22B H 0.4765 0.4094 0.4232 0.073 Uiso 1 1 calc R U . . .
H22C H 0.4410 0.3931 0.3476 0.073 Uiso 1 1 calc R U . . .
C23 C 0.2350(4) 0.9027(4) 0.1656(3) 0.0289(13) Uani 1 1 d . . . . .
C24 C 0.2056(4) 0.8096(4) 0.1725(3) 0.0288(13) Uani 1 1 d . . . . .
H24A H 0.2383 0.7644 0.1471 0.035 Uiso 1 1 calc R U . . .
C25 C 0.1191(4) 0.7928(4) 0.2236(3) 0.0291(13) Uani 1 1 d . . . . .
C26 C 0.0970(4) 0.8798(4) 0.2467(3) 0.0294(13) Uani 1 1 d . . . . .
H26A H 0.0431 0.8921 0.2801 0.035 Uiso 1 1 calc R U . . .
C27 C 0.1656(4) 0.9442(4) 0.2132(3) 0.0274(13) Uani 1 1 d . . . . .
H27A H 0.1662 1.0065 0.2209 0.033 Uiso 1 1 calc R U . . .
C28 C 0.3544(6) 1.0771(5) 0.1086(4) 0.0511(19) Uani 1 1 d . . . . .
H28A H 0.3968 1.1108 0.0660 0.077 Uiso 1 1 calc R U . . .
H28B H 0.3903 1.0557 0.1543 0.077 Uiso 1 1 calc R U . . .
H28C H 0.2978 1.1209 0.1174 0.077 Uiso 1 1 calc R U . . .
C29 C 0.2392(6) 1.0142(5) 0.0008(4) 0.0477(18) Uani 1 1 d . . . . .
H29A H 0.2777 1.0542 -0.0411 0.072 Uiso 1 1 calc R U . . .
H29B H 0.1803 1.0524 0.0137 0.072 Uiso 1 1 calc R U . . .
H29C H 0.2212 0.9589 -0.0145 0.072 Uiso 1 1 calc R U . . .
C30 C 0.4186(5) 0.8931(5) 0.0552(4) 0.0402(16) Uani 1 1 d . . . . .
H30A H 0.4458 0.9265 0.0048 0.060 Uiso 1 1 calc R U . . .
H30B H 0.3969 0.8317 0.0532 0.060 Uiso 1 1 calc R U . . .
H30C H 0.4685 0.8808 0.0916 0.060 Uiso 1 1 calc R U . . .
C31 C -0.0643(6) 0.7613(6) 0.1616(5) 0.057(2) Uani 1 1 d . . . . .
H31A H -0.1040 0.7126 0.1552 0.086 Uiso 1 1 calc R U . . .
H31B H -0.0376 0.7971 0.1118 0.086 Uiso 1 1 calc R U . . .
H31C H -0.1046 0.8060 0.1864 0.086 Uiso 1 1 calc R U . . .
C32 C 0.1072(6) 0.6110(6) 0.1749(5) 0.055(2) Uani 1 1 d . . . . .
H32A H 0.0624 0.5686 0.1654 0.083 Uiso 1 1 calc R U . . .
H32B H 0.1563 0.5724 0.2080 0.083 Uiso 1 1 calc R U . . .
H32C H 0.1393 0.6451 0.1267 0.083 Uiso 1 1 calc R U . . .
C33 C -0.0216(5) 0.6358(5) 0.3143(4) 0.0423(16) Uani 1 1 d . . . . .
H33A H -0.0594 0.5867 0.3062 0.063 Uiso 1 1 calc R U . . .
H33B H -0.0649 0.6818 0.3357 0.063 Uiso 1 1 calc R U . . .
H33C H 0.0281 0.6049 0.3495 0.063 Uiso 1 1 calc R U . . .
Na1 Na 0.82850(17) 0.25684(19) 0.18481(14) 0.0370(6) Uani 1 1 d . . . . .
O1 O 0.7628(3) 0.3991(4) 0.2420(3) 0.0434(11) Uani 1 1 d . . . . .
O2 O 0.7124(3) 0.2171(3) 0.3014(3) 0.0449(12) Uani 1 1 d . . . . .
O3 O 0.8306(6) 0.0760(4) 0.2618(3) 0.087(2) Uani 1 1 d . . . . .
O4 O 0.8717(4) 0.1285(4) 0.1094(3) 0.0541(14) Uani 1 1 d . . . . .
O5 O 1.0074(4) 0.2503(4) 0.1192(3) 0.0530(13) Uani 1 1 d . . . . .
O6 O 0.9542(3) 0.3303(3) 0.2360(3) 0.0388(10) Uani 1 1 d . . . . .
C34 C 0.6654(5) 0.3840(5) 0.2693(4) 0.0443(17) Uiso 1 1 d . . . . .
H34A H 0.6274 0.3855 0.2261 0.053 Uiso 1 1 calc R U . . .
H34B H 0.6374 0.4375 0.2914 0.053 Uiso 1 1 calc R U . . .
C35 C 0.6553(5) 0.2895(5) 0.3286(4) 0.0432(16) Uiso 1 1 d . . . . .
H35A H 0.6780 0.2930 0.3772 0.052 Uiso 1 1 calc R U . . .
H35B H 0.5864 0.2750 0.3374 0.052 Uiso 1 1 calc R U . . .
C36 C 0.7235(5) 0.1270(5) 0.3553(4) 0.0439(17) Uiso 1 1 d . . . . .
H36A H 0.6606 0.1134 0.3847 0.053 Uiso 1 1 calc R U . . .
H36B H 0.7711 0.1299 0.3911 0.053 Uiso 1 1 calc R U . . .
C37 C 0.7563(10) 0.0489(10) 0.3202(8) 0.117(4) Uiso 1 1 d . . . . .
H37A H 0.7810 -0.0082 0.3591 0.140 Uiso 1 1 calc R U . . .
H37B H 0.7008 0.0309 0.2987 0.140 Uiso 1 1 calc R U . . .
C38 C 0.8373(7) 0.0111(7) 0.2206(6) 0.075(3) Uiso 1 1 d . . . . .
H38A H 0.7718 0.0053 0.2065 0.090 Uiso 1 1 calc R U . . .
H38B H 0.8616 -0.0526 0.2521 0.090 Uiso 1 1 calc R U . . .
C39 C 0.8994(8) 0.0362(8) 0.1545(6) 0.081(3) Uiso 1 1 d . . . . .
H39A H 0.9666 0.0343 0.1686 0.097 Uiso 1 1 calc R U . . .
H39B H 0.8986 -0.0116 0.1247 0.097 Uiso 1 1 calc R U . . .
C40 C 0.9416(6) 0.1602(6) 0.0489(5) 0.054(2) Uiso 1 1 d . . . . .
H40A H 0.9133 0.2186 0.0131 0.065 Uiso 1 1 calc R U . . .
H40B H 0.9577 0.1096 0.0213 0.065 Uiso 1 1 calc R U . . .
C41 C 1.0328(7) 0.1828(7) 0.0746(5) 0.069(2) Uiso 1 1 d . . . . .
H41A H 1.0666 0.1232 0.1052 0.083 Uiso 1 1 calc R U . . .
H41B H 1.0769 0.2106 0.0301 0.083 Uiso 1 1 calc R U . . .
C42 C 1.0751(6) 0.2476(6) 0.1713(5) 0.057(2) Uiso 1 1 d . . . . .
H42A H 1.1414 0.2496 0.1456 0.068 Uiso 1 1 calc R U . . .
H42B H 1.0731 0.1871 0.2122 0.068 Uiso 1 1 calc R U . . .
C43 C 1.0513(5) 0.3320(5) 0.2038(4) 0.0470(17) Uiso 1 1 d . . . . .
H43A H 1.0960 0.3289 0.2433 0.056 Uiso 1 1 calc R U . . .
H43B H 1.0588 0.3925 0.1636 0.056 Uiso 1 1 calc R U . . .
C44 C 0.9238(5) 0.4118(5) 0.2641(4) 0.0406(16) Uiso 1 1 d . . . . .
H44A H 0.9261 0.4712 0.2221 0.049 Uiso 1 1 calc R U . . .
H44B H 0.9677 0.4156 0.3023 0.049 Uiso 1 1 calc R U . . .
C45 C 0.8221(5) 0.4029(5) 0.2996(4) 0.0409(16) Uiso 1 1 d . . . . .
H45A H 0.8194 0.3435 0.3418 0.049 Uiso 1 1 calc R U . . .
H45B H 0.7995 0.4590 0.3201 0.049 Uiso 1 1 calc R U . . .
O7 O 0.8303(9) 0.3892(8) 0.0585(7) 0.060 Uiso 0.6 1 d D U P A 1
O8 O 0.7887(8) 0.6068(7) 0.0217(5) 0.060 Uiso 0.6 1 d D U P A 1
O9 O 0.5912(6) 0.6128(7) 0.0534(6) 0.060 Uiso 0.6 1 d D U P A 1
O10 O 0.3800(7) 0.4990(7) 0.1405(6) 0.060 Uiso 0.6 1 d D U P A 1
O11 O 0.4713(6) 0.2943(6) 0.1343(5) 0.060 Uiso 0.6 1 d D U P A 1
O12 O 0.6826(8) 0.2771(9) 0.1176(6) 0.060 Uiso 0.6 1 d D U P A 1
C46 C 0.8935(11) 0.4631(9) 0.0366(9) 0.060 Uiso 0.6 1 d D U P A 1
H46A H 0.9004 0.4846 -0.0195 0.072 Uiso 0.6 1 calc R U P A 1
H46B H 0.9584 0.4365 0.0541 0.072 Uiso 0.6 1 calc R U P A 1
C47 C 0.8610(11) 0.5486(9) 0.0668(9) 0.060 Uiso 0.6 1 d D U P A 1
H47A H 0.8343 0.5271 0.1201 0.072 Uiso 0.6 1 calc R U P A 1
H47B H 0.9168 0.5861 0.0653 0.072 Uiso 0.6 1 calc R U P A 1
C48 C 0.7529(8) 0.6821(9) 0.0561(8) 0.060 Uiso 0.6 1 d D U P A 1
H48A H 0.7609 0.7457 0.0200 0.072 Uiso 0.6 1 calc R U P A 1
H48B H 0.7882 0.6775 0.1014 0.072 Uiso 0.6 1 calc R U P A 1
C49 C 0.6517(8) 0.6698(10) 0.0775(8) 0.060 Uiso 0.6 1 d D U P A 1
H49A H 0.6470 0.6472 0.1335 0.072 Uiso 0.6 1 calc R U P A 1
H49B H 0.6185 0.7357 0.0651 0.072 Uiso 0.6 1 calc R U P A 1
C50 C 0.5151(10) 0.5831(10) 0.1085(7) 0.060 Uiso 0.6 1 d D U P A 1
H50A H 0.4648 0.6378 0.1065 0.072 Uiso 0.6 1 calc R U P A 1
H50B H 0.5406 0.5654 0.1593 0.072 Uiso 0.6 1 calc R U P A 1
C51 C 0.4701(8) 0.5006(9) 0.0982(8) 0.060 Uiso 0.6 1 d D U P A 1
H51A H 0.4612 0.5088 0.0439 0.072 Uiso 0.6 1 calc R U P A 1
H51B H 0.5112 0.4399 0.1170 0.072 Uiso 0.6 1 calc R U P A 1
C52 C 0.3444(11) 0.4085(7) 0.1713(8) 0.060 Uiso 0.6 1 d D U P A 1
H52A H 0.2728 0.4199 0.1706 0.072 Uiso 0.6 1 calc R U P A 1
H52B H 0.3585 0.3897 0.2254 0.072 Uiso 0.6 1 calc R U P A 1
C53 C 0.3717(7) 0.3221(9) 0.1435(8) 0.060 Uiso 0.6 1 d D U P A 1
H53A H 0.3406 0.2676 0.1792 0.072 Uiso 0.6 1 calc R U P A 1
H53B H 0.3441 0.3328 0.0940 0.072 Uiso 0.6 1 calc R U P A 1
C54 C 0.5220(8) 0.2076(8) 0.1323(9) 0.060 Uiso 0.6 1 d D U P A 1
H54A H 0.5083 0.1930 0.0848 0.072 Uiso 0.6 1 calc R U P A 1
H54B H 0.4943 0.1575 0.1748 0.072 Uiso 0.6 1 calc R U P A 1
C55 C 0.6276(8) 0.1958(10) 0.1362(10) 0.060 Uiso 0.6 1 d D U P A 1
H55A H 0.6407 0.1592 0.1887 0.072 Uiso 0.6 1 calc R U P A 1
H55B H 0.6545 0.1542 0.1027 0.072 Uiso 0.6 1 calc R U P A 1
C56 C 0.6957(14) 0.3152(11) 0.0385(7) 0.060 Uiso 0.6 1 d D U P A 1
H56A H 0.6323 0.3272 0.0159 0.072 Uiso 0.6 1 calc R U P A 1
H56B H 0.7379 0.2691 0.0154 0.072 Uiso 0.6 1 calc R U P A 1
C57 C 0.7422(11) 0.4078(10) 0.0241(12) 0.060 Uiso 0.6 1 d D U P A 1
H57A H 0.7540 0.4357 -0.0312 0.072 Uiso 0.6 1 calc R U P A 1
H57B H 0.6985 0.4547 0.0453 0.072 Uiso 0.6 1 calc R U P A 1
O7B O 0.8222(13) 0.3700(12) 0.0525(11) 0.060 Uiso 0.4 1 d D U P A 2
O8B O 0.7946(11) 0.6025(10) -0.0050(8) 0.060 Uiso 0.4 1 d D U P A 2
O9B O 0.6055(9) 0.6020(9) 0.1010(8) 0.060 Uiso 0.4 1 d D U P A 2
O10B O 0.3914(10) 0.4758(10) 0.1186(8) 0.060 Uiso 0.4 1 d D U P A 2
O11B O 0.4773(9) 0.3008(9) 0.1985(8) 0.060 Uiso 0.4 1 d D U P A 2
O12B O 0.6607(12) 0.2777(13) 0.1293(9) 0.060 Uiso 0.4 1 d D U P A 2
C46B C 0.8831(16) 0.4466(13) 0.0242(14) 0.060 Uiso 0.4 1 d D U P A 2
H46C H 0.8863 0.4644 -0.0320 0.072 Uiso 0.4 1 calc R U P A 2
H46D H 0.9496 0.4236 0.0398 0.072 Uiso 0.4 1 calc R U P A 2
C47B C 0.8489(18) 0.5341(13) 0.0514(12) 0.060 Uiso 0.4 1 d D U P A 2
H47C H 0.8074 0.5157 0.0993 0.072 Uiso 0.4 1 calc R U P A 2
H47D H 0.9054 0.5635 0.0616 0.072 Uiso 0.4 1 calc R U P A 2
C48B C 0.7403(12) 0.6861(12) 0.0125(13) 0.060 Uiso 0.4 1 d D U P A 2
H48C H 0.7423 0.7386 -0.0350 0.072 Uiso 0.4 1 calc R U P A 2
H48D H 0.7776 0.7053 0.0484 0.072 Uiso 0.4 1 calc R U P A 2
C49B C 0.6372(12) 0.6868(12) 0.0444(11) 0.060 Uiso 0.4 1 d D U P A 2
H49C H 0.6237 0.7423 0.0671 0.072 Uiso 0.4 1 calc R U P A 2
H49D H 0.5956 0.6996 0.0014 0.072 Uiso 0.4 1 calc R U P A 2
C50B C 0.5104(12) 0.5914(15) 0.0811(11) 0.060 Uiso 0.4 1 d D U P A 2
H50C H 0.5133 0.5829 0.0291 0.072 Uiso 0.4 1 calc R U P A 2
H50D H 0.4650 0.6485 0.0841 0.072 Uiso 0.4 1 calc R U P A 2
C51B C 0.4791(12) 0.5026(13) 0.1390(12) 0.060 Uiso 0.4 1 d D U P A 2
H51C H 0.5309 0.4491 0.1414 0.072 Uiso 0.4 1 calc R U P A 2
H51D H 0.4681 0.5155 0.1897 0.072 Uiso 0.4 1 calc R U P A 2
C52B C 0.3343(14) 0.3968(12) 0.1425(11) 0.060 Uiso 0.4 1 d D U P A 2
H52C H 0.3302 0.3688 0.0993 0.072 Uiso 0.4 1 calc R U P A 2
H52D H 0.2676 0.4197 0.1584 0.072 Uiso 0.4 1 calc R U P A 2
C53B C 0.3749(10) 0.3201(14) 0.2070(11) 0.060 Uiso 0.4 1 d D U P A 2
H53C H 0.3575 0.3400 0.2546 0.072 Uiso 0.4 1 calc R U P A 2
H53D H 0.3443 0.2599 0.2118 0.072 Uiso 0.4 1 calc R U P A 2
C54B C 0.5025(12) 0.2210(12) 0.1729(12) 0.060 Uiso 0.4 1 d D U P A 2
H54C H 0.4671 0.2282 0.1273 0.072 Uiso 0.4 1 calc R U P A 2
H54D H 0.4785 0.1652 0.2122 0.072 Uiso 0.4 1 calc R U P A 2
C55B C 0.6060(12) 0.1964(15) 0.1533(14) 0.060 Uiso 0.4 1 d D U P A 2
H55C H 0.6344 0.1511 0.1982 0.072 Uiso 0.4 1 calc R U P A 2
H55D H 0.6114 0.1629 0.1123 0.072 Uiso 0.4 1 calc R U P A 2
C56B C 0.677(2) 0.2996(17) 0.0493(10) 0.060 Uiso 0.4 1 d D U P A 2
H56C H 0.6146 0.3097 0.0256 0.072 Uiso 0.4 1 calc R U P A 2
H56D H 0.7172 0.2458 0.0341 0.072 Uiso 0.4 1 calc R U P A 2
C57B C 0.7296(15) 0.3905(15) 0.0239(19) 0.060 Uiso 0.4 1 d D U P A 2
H57C H 0.7361 0.4122 -0.0322 0.072 Uiso 0.4 1 calc R U P A 2
H57D H 0.6923 0.4426 0.0433 0.072 Uiso 0.4 1 calc R U P A 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
Th1 Cnt1 2.527 . ?
Th1 Cnt2 2.521 . ?
Th1 Cnt3 2.531 . ?
Th1 C13 2.754(6) . ?
Th1 C2 2.757(6) . ?
Th1 C24 2.761(6) . ?
Th1 C25 2.785(6) . ?
Th1 C12 2.796(6) . ?
Th1 C14 2.798(6) . ?
Th1 C3 2.800(6) . ?
Th1 C4 2.807(6) . ?
Th1 C16 2.813(6) . ?
Th1 C15 2.816(6) . ?
Th1 C1 2.818(6) . ?
Th1 C26 2.818(6) . ?
Th1 C23 2.826(6) . ?
Th1 C5 2.826(6) . ?
Th1 C27 2.832(5) . ?
Si1 C1 1.849(7) . ?
Si1 C7 1.866(9) . ?
Si1 C6 1.881(8) . ?
Si1 C8 1.882(8) . ?
Si2 C3 1.837(7) . ?
Si2 C11 1.861(7) . ?
Si2 C9 1.863(9) . ?
Si2 C10 1.877(8) . ?
Si3 C12 1.847(7) . ?
Si3 C17 1.865(9) . ?
Si3 C19 1.866(8) . ?
Si3 C18 1.875(8) . ?
Si4 C14 1.839(6) . ?
Si4 C20 1.861(8) . ?
Si4 C22 1.879(7) . ?
Si4 C21 1.882(9) . ?
Si5 C23 1.846(6) . ?
Si5 C28 1.871(7) . ?
Si5 C30 1.872(7) . ?
Si5 C29 1.879(7) . ?
Si6 C25 1.848(6) . ?
Si6 C33 1.861(7) . ?
Si6 C32 1.869(7) . ?
Si6 C31 1.883(8) . ?
C1 C2 1.419(9) . ?
C1 C5 1.431(9) . ?
C2 C3 1.438(9) . ?
C3 C4 1.434(9) . ?
C4 C5 1.383(9) . ?
C12 C16 1.423(9) . ?
C12 C13 1.433(8) . ?
C13 C14 1.426(9) . ?
C14 C15 1.423(9) . ?
C15 C16 1.390(9) . ?
C23 C24 1.421(9) . ?
C23 C27 1.426(8) . ?
C24 C25 1.447(8) . ?
C25 C26 1.424(8) . ?
C26 C27 1.388(9) . ?
Na1 O12 2.429(13) . ?
Na1 O6 2.519(5) . ?
Na1 O2 2.520(5) . ?
Na1 O7B 2.541(19) . ?
Na1 O7 2.579(13) . ?
Na1 O4 2.583(5) . ?
Na1 O1 2.589(5) . ?
Na1 O12B 2.593(19) . ?
Na1 O3 2.617(6) . ?
Na1 O5 2.652(6) . ?
O1 C34 1.414(8) . ?
O1 C45 1.421(8) . ?
O2 C35 1.410(8) . ?
O2 C36 1.412(8) . ?
O3 C38 1.344(11) . ?
O3 C37 1.415(14) . ?
O4 C39 1.403(11) . ?
O4 C40 1.410(9) . ?
O5 C42 1.398(9) . ?
O5 C41 1.427(10) . ?
O6 C44 1.414(8) . ?
O6 C43 1.417(8) . ?
C34 C35 1.512(10) . ?
C36 C37 1.452(14) . ?
C38 C39 1.403(13) . ?
C40 C41 1.494(12) . ?
C42 C43 1.488(10) . ?
C44 C45 1.498(9) . ?
O7 C57 1.401(9) . ?
O7 C46 1.409(9) . ?
O8 C47 1.417(9) . ?
O8 C48 1.419(9) . ?
O9 C50 1.405(9) . ?
O9 C49 1.417(9) . ?
O10 C52 1.403(9) . ?
O10 C51 1.403(9) . ?
O11 C54 1.375(9) . ?
O11 C53 1.402(9) . ?
O12 C56 1.407(9) . ?
O12 C55 1.419(9) . ?
C46 C47 1.492(9) . ?
C48 C49 1.438(9) . ?
C50 C51 1.470(9) . ?
C52 C53 1.470(9) . ?
C54 C55 1.466(9) . ?
C56 C57 1.500(9) . ?
O7B C57B 1.410(10) . ?
O7B C46B 1.422(10) . ?
O8B C47B 1.436(10) . ?
O8B C48B 1.445(9) . ?
O9B C50B 1.441(10) . ?
O9B C49B 1.457(9) . ?
O10B C52B 1.412(9) . ?
O10B C51B 1.433(9) . ?
O11B C54B 1.357(9) . ?
O11B C53B 1.419(9) . ?
O12B C56B 1.416(10) . ?
O12B C55B 1.417(10) . ?
C46B C47B 1.494(10) . ?
C48B C49B 1.490(10) . ?
C50B C51B 1.505(10) . ?
C52B C53B 1.496(10) . ?
C54B C55B 1.474(10) . ?
C56B C57B 1.515(10) . ?

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
Cnt1 Th1 Cnt2 120.0 . . ?
Cnt1 Th1 Cnt3 120.1 . . ?
Cnt2 Th1 Cnt3 119.9 . . ?
C13 Th1 C2 119.76(19) . . ?
C13 Th1 C24 119.82(18) . . ?
C2 Th1 C24 120.39(18) . . ?
C13 Th1 C25 132.53(19) . . ?
C2 Th1 C25 100.30(18) . . ?
C24 Th1 C25 30.25(17) . . ?
C13 Th1 C12 29.91(17) . . ?
C2 Th1 C12 129.99(19) . . ?
C24 Th1 C12 103.46(18) . . ?
C25 Th1 C12 129.15(19) . . ?
C13 Th1 C14 29.77(19) . . ?
C2 Th1 C14 132.55(18) . . ?
C24 Th1 C14 100.00(18) . . ?
C25 Th1 C14 103.92(19) . . ?
C12 Th1 C14 49.89(18) . . ?
C13 Th1 C3 100.29(19) . . ?
C2 Th1 C3 29.98(18) . . ?
C24 Th1 C3 134.49(18) . . ?
C25 Th1 C3 126.04(18) . . ?
C12 Th1 C3 101.4(2) . . ?
C14 Th1 C3 125.06(19) . . ?
C13 Th1 C4 73.42(19) . . ?
C2 Th1 C4 47.72(18) . . ?
C24 Th1 C4 164.05(18) . . ?
C25 Th1 C4 146.59(17) . . ?
C12 Th1 C4 84.08(19) . . ?
C14 Th1 C4 95.60(19) . . ?
C3 Th1 C4 29.63(18) . . ?
C13 Th1 C16 47.83(18) . . ?
C2 Th1 C16 158.3(2) . . ?
C24 Th1 C16 75.38(18) . . ?
C25 Th1 C16 99.76(18) . . ?
C12 Th1 C16 29.39(19) . . ?
C14 Th1 C16 48.49(17) . . ?
C3 Th1 C16 128.39(19) . . ?
C4 Th1 C16 113.43(19) . . ?
C13 Th1 C15 47.7(2) . . ?
C2 Th1 C15 161.57(18) . . ?
C24 Th1 C15 73.37(18) . . ?
C25 Th1 C15 86.64(18) . . ?
C12 Th1 C15 48.4(2) . . ?
C14 Th1 C15 29.36(18) . . ?
C3 Th1 C15 147.32(19) . . ?
C4 Th1 C15 120.96(19) . . ?
C16 Th1 C15 28.59(18) . . ?
C13 Th1 C1 103.48(18) . . ?
C2 Th1 C1 29.48(18) . . ?
C24 Th1 C1 128.61(18) . . ?
C25 Th1 C1 99.60(18) . . ?
C12 Th1 C1 127.16(18) . . ?
C14 Th1 C1 105.69(18) . . ?
C3 Th1 C1 49.97(19) . . ?
C4 Th1 C1 48.42(19) . . ?
C16 Th1 C1 151.05(18) . . ?
C15 Th1 C1 132.80(18) . . ?
C13 Th1 C26 161.63(19) . . ?
C2 Th1 C26 73.76(18) . . ?
C24 Th1 C26 47.90(17) . . ?
C25 Th1 C26 29.44(17) . . ?
C12 Th1 C26 150.04(18) . . ?
C14 Th1 C26 132.04(19) . . ?
C3 Th1 C26 96.87(18) . . ?
C4 Th1 C26 121.46(17) . . ?
C16 Th1 C26 123.27(18) . . ?
C15 Th1 C26 115.73(18) . . ?
C1 Th1 C26 82.68(17) . . ?
C13 Th1 C23 130.38(17) . . ?
C2 Th1 C23 103.93(18) . . ?
C24 Th1 C23 29.43(18) . . ?
C25 Th1 C23 49.76(17) . . ?
C12 Th1 C23 103.23(17) . . ?
C14 Th1 C23 122.89(18) . . ?
C3 Th1 C23 107.53(18) . . ?
C4 Th1 C23 135.54(19) . . ?
C16 Th1 C23 83.00(17) . . ?
C15 Th1 C23 93.61(18) . . ?
C1 Th1 C23 125.93(17) . . ?
C26 Th1 C23 48.13(17) . . ?
C13 Th1 C5 75.48(18) . . ?
C2 Th1 C5 47.42(18) . . ?
C24 Th1 C5 156.24(18) . . ?
C25 Th1 C5 125.99(17) . . ?
C12 Th1 C5 97.81(18) . . ?
C14 Th1 C5 85.61(18) . . ?
C3 Th1 C5 48.52(18) . . ?
C4 Th1 C5 28.42(18) . . ?
C16 Th1 C5 123.16(18) . . ?
C15 Th1 C5 114.96(18) . . ?
C1 Th1 C5 29.38(18) . . ?
C26 Th1 C5 112.05(17) . . ?
C23 Th1 C5 151.34(18) . . ?
C13 Th1 C27 158.50(17) . . ?
C2 Th1 C27 76.00(17) . . ?
C24 Th1 C27 47.63(17) . . ?
C25 Th1 C27 48.46(18) . . ?
C12 Th1 C27 129.01(17) . . ?
C14 Th1 C27 147.58(18) . . ?
C3 Th1 C27 87.30(18) . . ?
C4 Th1 C27 116.82(18) . . ?
C16 Th1 C27 112.13(17) . . ?
C15 Th1 C27 120.21(17) . . ?
C1 Th1 C27 96.81(17) . . ?
C26 Th1 C27 28.43(17) . . ?
C23 Th1 C27 29.19(16) . . ?
C5 Th1 C27 123.00(17) . . ?
C1 Si1 C7 111.8(3) . . ?
C1 Si1 C6 108.5(4) . . ?
C7 Si1 C6 108.5(4) . . ?
C1 Si1 C8 111.9(3) . . ?
C7 Si1 C8 111.3(4) . . ?
C6 Si1 C8 104.4(4) . . ?
C3 Si2 C11 110.4(3) . . ?
C3 Si2 C9 115.2(3) . . ?
C11 Si2 C9 108.6(4) . . ?
C3 Si2 C10 108.2(3) . . ?
C11 Si2 C10 105.8(4) . . ?
C9 Si2 C10 108.2(5) . . ?
C12 Si3 C17 107.8(4) . . ?
C12 Si3 C19 112.1(3) . . ?
C17 Si3 C19 106.2(4) . . ?
C12 Si3 C18 112.6(3) . . ?
C17 Si3 C18 106.9(4) . . ?
C19 Si3 C18 110.9(4) . . ?
C14 Si4 C20 112.7(3) . . ?
C14 Si4 C22 106.5(3) . . ?
C20 Si4 C22 107.0(4) . . ?
C14 Si4 C21 112.6(3) . . ?
C20 Si4 C21 110.6(5) . . ?
C22 Si4 C21 106.9(4) . . ?
C23 Si5 C28 110.9(3) . . ?
C23 Si5 C30 113.2(3) . . ?
C28 Si5 C30 111.0(3) . . ?
C23 Si5 C29 108.2(3) . . ?
C28 Si5 C29 108.3(4) . . ?
C30 Si5 C29 105.0(3) . . ?
C25 Si6 C33 117.5(3) . . ?
C25 Si6 C32 108.7(3) . . ?
C33 Si6 C32 109.5(3) . . ?
C25 Si6 C31 108.1(3) . . ?
C33 Si6 C31 105.3(4) . . ?
C32 Si6 C31 107.3(4) . . ?
C2 C1 C5 104.0(5) . . ?
C2 C1 Si1 126.1(5) . . ?
C5 C1 Si1 127.1(5) . . ?
C2 C1 Th1 72.9(3) . . ?
C5 C1 Th1 75.6(3) . . ?
Si1 C1 Th1 130.6(3) . . ?
C1 C2 C3 112.3(5) . . ?
C1 C2 Th1 77.6(3) . . ?
C3 C2 Th1 76.7(3) . . ?
C4 C3 C2 103.3(6) . . ?
C4 C3 Si2 129.0(5) . . ?
C2 C3 Si2 124.3(5) . . ?
C4 C3 Th1 75.5(4) . . ?
C2 C3 Th1 73.4(3) . . ?
Si2 C3 Th1 131.4(3) . . ?
C5 C4 C3 110.3(6) . . ?
C5 C4 Th1 76.5(4) . . ?
C3 C4 Th1 74.9(3) . . ?
C4 C5 C1 110.1(6) . . ?
C4 C5 Th1 75.0(3) . . ?
C1 C5 Th1 75.0(3) . . ?
C16 C12 C13 104.5(6) . . ?
C16 C12 Si3 125.4(5) . . ?
C13 C12 Si3 125.4(5) . . ?
C16 C12 Th1 76.0(3) . . ?
C13 C12 Th1 73.4(3) . . ?
Si3 C12 Th1 134.4(3) . . ?
C14 C13 C12 111.2(6) . . ?
C14 C13 Th1 76.8(3) . . ?
C12 C13 Th1 76.7(3) . . ?
C15 C14 C13 104.5(5) . . ?
C15 C14 Si4 125.9(5) . . ?
C13 C14 Si4 124.5(5) . . ?
C15 C14 Th1 76.0(3) . . ?
C13 C14 Th1 73.4(3) . . ?
Si4 C14 Th1 135.0(3) . . ?
C16 C15 C14 110.0(6) . . ?
C16 C15 Th1 75.6(3) . . ?
C14 C15 Th1 74.6(3) . . ?
C15 C16 C12 109.8(6) . . ?
C15 C16 Th1 75.8(3) . . ?
C12 C16 Th1 74.6(3) . . ?
C24 C23 C27 105.1(5) . . ?
C24 C23 Si5 125.2(4) . . ?
C27 C23 Si5 125.7(5) . . ?
C24 C23 Th1 72.8(3) . . ?
C27 C23 Th1 75.6(3) . . ?
Si5 C23 Th1 133.9(3) . . ?
C23 C24 C25 110.8(5) . . ?
C23 C24 Th1 77.8(3) . . ?
C25 C24 Th1 75.8(3) . . ?
C26 C25 C24 104.2(5) . . ?
C26 C25 Si6 129.3(4) . . ?
C24 C25 Si6 122.2(4) . . ?
C26 C25 Th1 76.6(3) . . ?
C24 C25 Th1 74.0(3) . . ?
Si6 C25 Th1 132.2(3) . . ?
C27 C26 C25 110.1(5) . . ?
C27 C26 Th1 76.3(3) . . ?
C25 C26 Th1 74.0(3) . . ?
C26 C27 C23 109.8(5) . . ?
C26 C27 Th1 75.2(3) . . ?
C23 C27 Th1 75.2(3) . . ?
O12 Na1 O6 149.4(3) . . ?
O12 Na1 O2 83.8(3) . . ?
O6 Na1 O2 99.38(17) . . ?
O6 Na1 O7B 99.9(3) . . ?
O2 Na1 O7B 135.8(4) . . ?
O12 Na1 O7 65.6(3) . . ?
O6 Na1 O7 92.7(3) . . ?
O2 Na1 O7 135.1(3) . . ?
O12 Na1 O4 79.8(3) . . ?
O6 Na1 O4 123.22(19) . . ?
O2 Na1 O4 118.0(2) . . ?
O7B Na1 O4 82.5(4) . . ?
O7 Na1 O4 89.2(3) . . ?
O12 Na1 O1 90.4(3) . . ?
O6 Na1 O1 64.70(16) . . ?
O2 Na1 O1 63.96(16) . . ?
O7B Na1 O1 89.6(4) . . ?
O7 Na1 O1 83.4(3) . . ?
O4 Na1 O1 169.57(19) . . ?
O6 Na1 O12B 148.1(4) . . ?
O2 Na1 O12B 76.8(3) . . ?
O7B Na1 O12B 66.0(5) . . ?
O4 Na1 O12B 84.7(4) . . ?
O1 Na1 O12B 85.9(4) . . ?
O12 Na1 O3 101.7(3) . . ?
O6 Na1 O3 106.8(2) . . ?
O2 Na1 O3 62.85(17) . . ?
O7B Na1 O3 144.0(4) . . ?
O7 Na1 O3 151.6(3) . . ?
O4 Na1 O3 62.88(18) . . ?
O1 Na1 O3 123.42(18) . . ?
O12B Na1 O3 99.5(4) . . ?
O12 Na1 O5 124.0(3) . . ?
O6 Na1 O5 62.89(16) . . ?
O2 Na1 O5 150.22(18) . . ?
O7B Na1 O5 73.3(4) . . ?
O7 Na1 O5 72.5(3) . . ?
O4 Na1 O5 63.88(18) . . ?
O1 Na1 O5 120.20(18) . . ?
O12B Na1 O5 131.2(4) . . ?
O3 Na1 O5 97.9(2) . . ?
C34 O1 C45 113.1(5) . . ?
C34 O1 Na1 106.6(4) . . ?
C45 O1 Na1 109.7(4) . . ?
C35 O2 C36 114.6(5) . . ?
C35 O2 Na1 121.8(4) . . ?
C36 O2 Na1 120.6(4) . . ?
C38 O3 C37 106.2(9) . . ?
C38 O3 Na1 116.0(5) . . ?
C37 O3 Na1 118.4(7) . . ?
C39 O4 C40 112.1(7) . . ?
C39 O4 Na1 113.9(5) . . ?
C40 O4 Na1 110.4(5) . . ?
C42 O5 C41 113.7(6) . . ?
C42 O5 Na1 110.3(4) . . ?
C41 O5 Na1 117.7(5) . . ?
C44 O6 C43 112.1(5) . . ?
C44 O6 Na1 118.0(4) . . ?
C43 O6 Na1 121.3(4) . . ?
O1 C34 C35 113.1(6) . . ?
O2 C35 C34 107.6(6) . . ?
O2 C36 C37 112.3(8) . . ?
O3 C37 C36 111.2(10) . . ?
O3 C38 C39 112.5(9) . . ?
O4 C39 C38 111.8(9) . . ?
O4 C40 C41 113.0(7) . . ?
O5 C41 C40 108.2(7) . . ?
O5 C42 C43 108.9(6) . . ?
O6 C43 C42 108.6(6) . . ?
O6 C44 C45 108.8(6) . . ?
O1 C45 C44 107.2(5) . . ?
C57 O7 C46 116.2(12) . . ?
C57 O7 Na1 114.2(10) . . ?
C46 O7 Na1 125.6(10) . . ?
C47 O8 C48 107.4(10) . . ?
C50 O9 C49 111.3(10) . . ?
C52 O10 C51 116.8(10) . . ?
C54 O11 C53 132.5(10) . . ?
C56 O12 C55 111.4(11) . . ?
C56 O12 Na1 114.9(9) . . ?
C55 O12 Na1 115.2(9) . . ?
O7 C46 C47 114.2(12) . . ?
O8 C47 C46 109.0(11) . . ?
O8 C48 C49 106.0(11) . . ?
O9 C49 C48 128.5(11) . . ?
O9 C50 C51 113.1(10) . . ?
O10 C51 C50 105.8(9) . . ?
O10 C52 C53 126.0(11) . . ?
O11 C53 C52 117.0(11) . . ?
O11 C54 C55 119.8(11) . . ?
O12 C55 C54 120.9(12) . . ?
O12 C56 C57 107.9(13) . . ?
O7 C57 C56 109.0(12) . . ?
C57B O7B C46B 113.3(17) . . ?
C57B O7B Na1 115.3(15) . . ?
C46B O7B Na1 123.4(14) . . ?
C47B O8B C48B 120.4(15) . . ?
C50B O9B C49B 104.8(13) . . ?
C52B O10B C51B 137.1(15) . . ?
C54B O11B C53B 111.5(15) . . ?
C56B O12B C55B 108.2(16) . . ?
C56B O12B Na1 107.4(14) . . ?
C55B O12B Na1 115.5(14) . . ?
O7B C46B C47B 113.3(17) . . ?
O8B C47B C46B 109.7(16) . . ?
O8B C48B C49B 123.3(17) . . ?
O9B C49B C48B 119.1(16) . . ?
O9B C50B C51B 104.4(12) . . ?
O10B C51B C50B 109.7(13) . . ?
O10B C52B C53B 112.3(16) . . ?
O11B C53B C52B 113.7(15) . . ?
O11B C54B C55B 118.6(16) . . ?
O12B C55B C54B 113.4(17) . . ?
O12B C56B C57B 108(2) . . ?
O7B C57B C56B 108.2(18) . . ?

_refine_diff_density_max         2.464
_refine_diff_density_min         -2.311
_refine_diff_density_rms         0.130



####################################################################### 
# 
# 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_rrl39
_database_code_depnum_ccdc_archive 'CCDC 2068544'
loop_
_audit_author_name
_audit_author_address
'Joseph W. ZIller'
;University of California Irvine
United States of America
;
_audit_update_record             
;
2021-03-07 deposited with the CCDC.	2021-05-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H45 K O6 Si2'
_chemical_formula_weight         512.87

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'
Si Si 0.0817 0.0704 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.737(4)
_cell_length_b                   18.571(4)
_cell_length_c                   16.803(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.149(3)
_cell_angle_gamma                90
_cell_volume                     5847(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    88(2)
_cell_measurement_reflns_used    9980
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      27.44

_exptl_crystal_description       irregular
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    not_measured
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_F_000             2224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.191
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.129
_exptl_absorpt_coefficient_mu    0.295
_shelx_estimated_absorpt_T_min   0.946
_shelx_estimated_absorpt_T_max   0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7190
_exptl_absorpt_correction_T_max  0.8016
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_absorpt_special_details   
; 
Reflections not merged 
51435 Corrected reflections written to file rrl39s.hkl 
Estimated minimum and maximum transmission:  0.7190  0.8016 
The ratio (0.8970) of these values is more reliable than their absolute values 
Additional spherical absorption correction applied with mu*r =  0.1500 
Lambda/2 correction factor = 0.00150 
;
_diffrn_ambient_temperature      88(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51430
_diffrn_reflns_av_unetI/netI     0.0863
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.212
_diffrn_reflns_theta_max         29.206
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14783
_reflns_number_gt                10223
_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. 
  
 _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       'Bruker APEX2 2014.11-0, 2014'
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
A blue crystal of approximate dimensions 0.129 x 0.144 x 0.191 mm was
mounted in a cryoloop and transferred to a Bruker SMART APEX II 
diffractometer.  The APEX2 program package was used to determine the 
unit-cell parameters and for data collection (180 sec/frame scan time 
for a hemisphere of diffraction data).  The raw frame data was processed 
using SAINT and SADABS to yield the reflection data file.  Subsequent 
calculations were carried out using the SHELXTL program.  The diffraction 
symmetry was 2/m and the systematic absences were consistent with the 
monoclinic space group P21/c that was later determined to be correct.

The structure was solved by direct methods and refined on F2 by full-matrix 
least-squares techniques.  The analytical scattering factors for neutral 
atoms were used throughout the analysis. Hydrogen atoms were included using 
a riding model.  There were two molecules of the formula-unit present (Z = 8).  
C(41) and C(42) were disordered and included using multiple components with 
partial site-occupancy factors.

Least-squares analysis yielded wR2 = 0.0996 and Goof = 1.010 for 608 
variables refined against 14783 data (0.73 Å), R1 = 0.0500 for those 10223 
data with I > 2.0sigma(I).  The structure was refined as a two-component 
twin (BASF = 0.43).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0367P)²+1.4417P] 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         14783
_refine_ls_number_parameters     608
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_ref         0.0996
_refine_ls_wR_factor_gt          0.0872
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_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
K1 K 0.85373(3) -0.12283(3) 0.94771(4) 0.01868(13) Uani 1 1 d . . . . .
Si1 Si 0.94563(4) -0.35097(4) 0.96624(5) 0.02295(18) Uani 1 1 d . . . . .
Si2 Si 0.70912(4) -0.21098(4) 0.79686(5) 0.02007(17) Uani 1 1 d . . . . .
O1 O 0.84197(10) 0.02294(9) 0.87017(11) 0.0224(4) Uani 1 1 d . . . . .
O2 O 0.92546(10) -0.08493(9) 0.80386(11) 0.0230(4) Uani 1 1 d . . . . .
O3 O 1.00269(10) -0.12240(10) 0.94314(11) 0.0231(4) Uani 1 1 d . . . . .
O4 O 0.94402(11) -0.09828(9) 1.09516(11) 0.0247(5) Uani 1 1 d . . . . .
O5 O 0.79559(11) -0.08626(10) 1.10154(11) 0.0261(5) Uani 1 1 d . . . . .
O6 O 0.73024(10) -0.03355(9) 0.96212(11) 0.0246(4) Uani 1 1 d . . . . .
C1 C 0.86406(15) -0.29851(12) 0.94469(17) 0.0210(6) Uani 1 1 d . . . . .
C2 C 0.83626(15) -0.27808(12) 0.86932(16) 0.0192(6) Uani 1 1 d . . . . .
H2 H 0.8608 -0.2839 0.8203 0.023 Uiso 1 1 calc R U . . .
C3 C 0.76704(15) -0.24788(13) 0.87673(16) 0.0191(6) Uani 1 1 d . . . . .
C4 C 0.75238(14) -0.24974(13) 0.95986(16) 0.0198(6) Uani 1 1 d . . . . .
H4 H 0.7097 -0.2331 0.9841 0.024 Uiso 1 1 calc R U . . .
C5 C 0.81035(14) -0.27969(13) 1.00018(17) 0.0184(6) Uani 1 1 d . . . . .
H5 H 0.8134 -0.2864 1.0561 0.022 Uiso 1 1 calc R U . . .
C6 C 0.95787(18) -0.36261(15) 1.07656(17) 0.0327(8) Uani 1 1 d . . . . .
H6A H 0.9613 -0.3152 1.1019 0.049 Uiso 1 1 calc R U . . .
H6B H 1.0017 -0.3898 1.0868 0.049 Uiso 1 1 calc R U . . .
H6C H 0.9170 -0.3889 1.0984 0.049 Uiso 1 1 calc R U . . .
C7 C 0.94230(17) -0.44308(14) 0.91955(18) 0.0304(7) Uani 1 1 d . . . . .
H7A H 0.9050 -0.4718 0.9453 0.046 Uiso 1 1 calc R U . . .
H7B H 0.9886 -0.4669 0.9264 0.046 Uiso 1 1 calc R U . . .
H7C H 0.9316 -0.4385 0.8627 0.046 Uiso 1 1 calc R U . . .
C8 C 1.02800(17) -0.30833(17) 0.9252(2) 0.0418(9) Uani 1 1 d . . . . .
H8A H 1.0241 -0.3051 0.8671 0.063 Uiso 1 1 calc R U . . .
H8B H 1.0697 -0.3376 0.9393 0.063 Uiso 1 1 calc R U . . .
H8C H 1.0335 -0.2599 0.9475 0.063 Uiso 1 1 calc R U . . .
C9 C 0.61568(17) -0.2051(2) 0.8337(2) 0.0479(10) Uani 1 1 d . . . . .
H9A H 0.6028 -0.2503 0.8601 0.072 Uiso 1 1 calc R U . . .
H9B H 0.5833 -0.1966 0.7887 0.072 Uiso 1 1 calc R U . . .
H9C H 0.6118 -0.1652 0.8717 0.072 Uiso 1 1 calc R U . . .
C10 C 0.73692(18) -0.11889(15) 0.7636(2) 0.0413(9) Uani 1 1 d . . . . .
H10A H 0.7329 -0.0851 0.8082 0.062 Uiso 1 1 calc R U . . .
H10B H 0.7059 -0.1030 0.7199 0.062 Uiso 1 1 calc R U . . .
H10C H 0.7865 -0.1203 0.7452 0.062 Uiso 1 1 calc R U . . .
C11 C 0.71036(18) -0.26799(15) 0.70518(18) 0.0382(8) Uani 1 1 d . . . . .
H11A H 0.7597 -0.2741 0.6872 0.057 Uiso 1 1 calc R U . . .
H11B H 0.6823 -0.2445 0.6632 0.057 Uiso 1 1 calc R U . . .
H11C H 0.6897 -0.3152 0.7171 0.057 Uiso 1 1 calc R U . . .
C12 C 0.86597(16) 0.02666(14) 0.78988(17) 0.0261(6) Uani 1 1 d . . . . .
H12A H 0.8712 0.0776 0.7735 0.031 Uiso 1 1 calc R U . . .
H12B H 0.8308 0.0034 0.7542 0.031 Uiso 1 1 calc R U . . .
C13 C 0.93598(15) -0.01093(13) 0.78405(18) 0.0265(7) Uani 1 1 d . . . . .
H13A H 0.9550 -0.0067 0.7293 0.032 Uiso 1 1 calc R U . . .
H13B H 0.9708 0.0112 0.8212 0.032 Uiso 1 1 calc R U . . .
C14 C 0.99002(15) -0.12586(15) 0.80246(18) 0.0275(7) Uani 1 1 d . . . . .
H14A H 1.0151 -0.1165 0.7517 0.033 Uiso 1 1 calc R U . . .
H14B H 0.9780 -0.1777 0.8043 0.033 Uiso 1 1 calc R U . . .
C15 C 1.03996(16) -0.10827(15) 0.87123(18) 0.0269(7) Uani 1 1 d . . . . .
H15A H 1.0834 -0.1384 0.8682 0.032 Uiso 1 1 calc R U . . .
H15B H 1.0544 -0.0570 0.8690 0.032 Uiso 1 1 calc R U . . .
C16 C 1.04589(16) -0.10934(15) 1.01203(18) 0.0269(7) Uani 1 1 d . . . . .
H16A H 1.0543 -0.0570 1.0185 0.032 Uiso 1 1 calc R U . . .
H16B H 1.0927 -0.1335 1.0063 0.032 Uiso 1 1 calc R U . . .
C17 C 1.00716(17) -0.13847(15) 1.08305(18) 0.0283(7) Uani 1 1 d . . . . .
H17A H 0.9951 -0.1898 1.0743 0.034 Uiso 1 1 calc R U . . .
H17B H 1.0381 -0.1352 1.1308 0.034 Uiso 1 1 calc R U . . .
C18 C 0.90380(18) -0.12643(16) 1.16033(18) 0.0322(8) Uani 1 1 d . . . . .
H18A H 0.9332 -0.1260 1.2094 0.039 Uiso 1 1 calc R U . . .
H18B H 0.8897 -0.1768 1.1491 0.039 Uiso 1 1 calc R U . . .
C19 C 0.83896(17) -0.08096(15) 1.17157(17) 0.0305(7) Uani 1 1 d . . . . .
H19A H 0.8118 -0.0978 1.2185 0.037 Uiso 1 1 calc R U . . .
H19B H 0.8530 -0.0302 1.1806 0.037 Uiso 1 1 calc R U . . .
C20 C 0.73034(17) -0.04751(15) 1.10704(18) 0.0309(8) Uani 1 1 d . . . . .
H20A H 0.7402 0.0039 1.1180 0.037 Uiso 1 1 calc R U . . .
H20B H 0.7012 -0.0669 1.1512 0.037 Uiso 1 1 calc R U . . .
C21 C 0.69037(16) -0.05485(15) 1.02961(18) 0.0301(7) Uani 1 1 d . . . . .
H21A H 0.6757 -0.1057 1.0229 0.036 Uiso 1 1 calc R U . . .
H21B H 0.6465 -0.0253 1.0323 0.036 Uiso 1 1 calc R U . . .
C22 C 0.74939(16) 0.04144(14) 0.96211(18) 0.0261(7) Uani 1 1 d . . . . .
H22A H 0.7870 0.0506 1.0023 0.031 Uiso 1 1 calc R U . . .
H22B H 0.7073 0.0713 0.9755 0.031 Uiso 1 1 calc R U . . .
C23 C 0.77586(16) 0.06027(14) 0.88142(18) 0.0264(7) Uani 1 1 d . . . . .
H23A H 0.7408 0.0454 0.8404 0.032 Uiso 1 1 calc R U . . .
H23B H 0.7833 0.1129 0.8771 0.032 Uiso 1 1 calc R U . . .
K2 K 0.64524(3) 0.37678(3) 0.94891(3) 0.01965(13) Uani 1 1 d . . . . .
Si3 Si 0.78965(4) 0.30589(4) 0.78677(5) 0.02148(17) Uani 1 1 d . . . . .
Si4 Si 0.55329(5) 0.14999(4) 0.92828(5) 0.02305(18) Uani 1 1 d . . . . .
O7 O 0.49857(12) 0.38459(10) 0.91192(13) 0.0333(5) Uani 1 1 d . . . . .
O8 O 0.59782(10) 0.43538(10) 0.79996(12) 0.0269(5) Uani 1 1 d . . . . .
O9 O 0.67498(10) 0.52724(9) 0.90239(11) 0.0240(4) Uani 1 1 d . . . . .
O10 O 0.76375(12) 0.45898(12) 1.01354(13) 0.0407(6) Uani 1 1 d . . . . .
O11 O 0.67989(15) 0.37544(15) 1.11174(14) 0.0625(8) Uani 1 1 d . . . . .
O12 O 0.53471(13) 0.38905(11) 1.07549(13) 0.0397(6) Uani 1 1 d . . . . .
C24 C 0.73090(15) 0.26383(13) 0.85980(16) 0.0195(6) Uani 1 1 d . . . . .
C25 C 0.66141(15) 0.23611(12) 0.84663(16) 0.0206(6) Uani 1 1 d . . . . .
H25 H 0.6365 0.2384 0.7974 0.025 Uiso 1 1 calc R U . . .
C26 C 0.63422(15) 0.20463(13) 0.91680(16) 0.0202(6) Uani 1 1 d . . . . .
C27 C 0.68898(16) 0.21453(13) 0.97564(17) 0.0230(7) Uani 1 1 d . . . . .
H27 H 0.6862 0.1996 1.0296 0.028 Uiso 1 1 calc R U . . .
C28 C 0.74692(15) 0.24953(14) 0.94109(17) 0.0216(6) Uani 1 1 d . . . . .
H28 H 0.7901 0.2618 0.9675 0.026 Uiso 1 1 calc R U . . .
C29 C 0.87107(17) 0.24906(16) 0.7730(2) 0.0421(9) Uani 1 1 d . . . . .
H29A H 0.8980 0.2471 0.8230 0.063 Uiso 1 1 calc R U . . .
H29B H 0.9011 0.2701 0.7313 0.063 Uiso 1 1 calc R U . . .
H29C H 0.8568 0.2003 0.7574 0.063 Uiso 1 1 calc R U . . .
C30 C 0.82171(18) 0.39654(15) 0.8200(2) 0.0382(8) Uani 1 1 d . . . . .
H30A H 0.7808 0.4288 0.8266 0.057 Uiso 1 1 calc R U . . .
H30B H 0.8542 0.4164 0.7800 0.057 Uiso 1 1 calc R U . . .
H30C H 0.8470 0.3918 0.8709 0.057 Uiso 1 1 calc R U . . .
C31 C 0.74154(18) 0.31749(18) 0.68925(19) 0.0423(9) Uani 1 1 d . . . . .
H31A H 0.7235 0.2707 0.6711 0.063 Uiso 1 1 calc R U . . .
H31B H 0.7746 0.3369 0.6495 0.063 Uiso 1 1 calc R U . . .
H31C H 0.7015 0.3508 0.6962 0.063 Uiso 1 1 calc R U . . .
C32 C 0.47282(16) 0.19307(17) 0.8817(2) 0.0389(8) Uani 1 1 d . . . . .
H32A H 0.4646 0.2403 0.9061 0.058 Uiso 1 1 calc R U . . .
H32B H 0.4310 0.1624 0.8902 0.058 Uiso 1 1 calc R U . . .
H32C H 0.4808 0.1990 0.8244 0.058 Uiso 1 1 calc R U . . .
C33 C 0.53759(18) 0.13226(15) 1.03677(18) 0.0349(8) Uani 1 1 d . . . . .
H33A H 0.4945 0.1029 1.0430 0.052 Uiso 1 1 calc R U . . .
H33B H 0.5314 0.1781 1.0648 0.052 Uiso 1 1 calc R U . . .
H33C H 0.5786 0.1065 1.0591 0.052 Uiso 1 1 calc R U . . .
C34 C 0.55997(17) 0.05863(14) 0.87930(17) 0.0284(7) Uani 1 1 d . . . . .
H34A H 0.5641 0.0647 0.8216 0.043 Uiso 1 1 calc R U . . .
H34B H 0.5171 0.0305 0.8913 0.043 Uiso 1 1 calc R U . . .
H34C H 0.6021 0.0333 0.8996 0.043 Uiso 1 1 calc R U . . .
C35 C 0.47450(17) 0.40840(17) 0.8364(2) 0.0375(8) Uani 1 1 d . . . . .
H35A H 0.4605 0.4598 0.8391 0.045 Uiso 1 1 calc R U . . .
H35B H 0.4323 0.3801 0.8195 0.045 Uiso 1 1 calc R U . . .
C36 C 0.53385(17) 0.39881(16) 0.7776(2) 0.0345(8) Uani 1 1 d . . . . .
H36A H 0.5442 0.3468 0.7721 0.041 Uiso 1 1 calc R U . . .
H36B H 0.5179 0.4169 0.7251 0.041 Uiso 1 1 calc R U . . .
C37 C 0.59201(16) 0.51188(14) 0.79631(19) 0.0288(7) Uani 1 1 d . . . . .
H37A H 0.5535 0.5286 0.8321 0.035 Uiso 1 1 calc R U . . .
H37B H 0.5802 0.5271 0.7414 0.035 Uiso 1 1 calc R U . . .
C38 C 0.66163(16) 0.54398(14) 0.82132(17) 0.0282(7) Uani 1 1 d . . . . .
H38A H 0.7005 0.5246 0.7878 0.034 Uiso 1 1 calc R U . . .
H38B H 0.6602 0.5969 0.8142 0.034 Uiso 1 1 calc R U . . .
C39 C 0.74141(16) 0.55834(15) 0.92911(19) 0.0315(8) Uani 1 1 d . . . . .
H39A H 0.7386 0.6115 0.9265 0.038 Uiso 1 1 calc R U . . .
H39B H 0.7809 0.5423 0.8943 0.038 Uiso 1 1 calc R U . . .
C40 C 0.75521(17) 0.53506(17) 1.01233(19) 0.0387(8) Uani 1 1 d . . . . .
H40A H 0.7990 0.5586 1.0328 0.046 Uiso 1 1 calc R U . . .
H40B H 0.7147 0.5492 1.0467 0.046 Uiso 1 1 calc R U . . .
C41 C 0.7915(4) 0.4179(4) 1.0785(4) 0.0339(17) Uani 0.55 1 d . . P A 1
H41A H 0.8370 0.4391 1.0972 0.041 Uiso 0.55 1 calc R U P A 1
H41B H 0.8009 0.3678 1.0612 0.041 Uiso 0.55 1 calc R U P A 1
C41B C 0.7822(5) 0.4520(4) 1.1012(5) 0.0335(19) Uani 0.45 1 d . . P A 2
H41C H 0.8336 0.4610 1.1108 0.040 Uiso 0.45 1 calc R U P A 2
H41D H 0.7537 0.4856 1.1339 0.040 Uiso 0.45 1 calc R U P A 2
C42 C 0.7375(3) 0.4182(3) 1.1451(3) 0.0318(15) Uani 0.55 1 d . . P A 1
H42A H 0.7572 0.3958 1.1939 0.038 Uiso 0.55 1 calc R U P A 1
H42B H 0.7215 0.4678 1.1574 0.038 Uiso 0.55 1 calc R U P A 1
C42B C 0.7635(4) 0.3774(4) 1.1178(5) 0.0319(16) Uani 0.45 1 d . . P A 2
H42C H 0.7797 0.3632 1.1716 0.038 Uiso 0.45 1 calc R U P A 2
H42D H 0.7853 0.3447 1.0782 0.038 Uiso 0.45 1 calc R U P A 2
C43 C 0.6300(3) 0.38700(17) 1.1702(2) 0.0600(13) Uani 1 1 d . . . . .
H43A H 0.6230 0.4393 1.1784 0.072 Uiso 1 1 calc R U . . .
H43B H 0.6464 0.3656 1.2210 0.072 Uiso 1 1 calc R U . . .
C44 C 0.5627(2) 0.35334(18) 1.1448(2) 0.0533(12) Uani 1 1 d . . . . .
H44A H 0.5710 0.3019 1.1326 0.064 Uiso 1 1 calc R U . . .
H44B H 0.5275 0.3562 1.1885 0.064 Uiso 1 1 calc R U . . .
C45 C 0.4713(2) 0.35643(17) 1.0462(2) 0.0488(11) Uani 1 1 d . . . . .
H45A H 0.4336 0.3591 1.0873 0.059 Uiso 1 1 calc R U . . .
H45B H 0.4804 0.3050 1.0344 0.059 Uiso 1 1 calc R U . . .
C46 C 0.44650(19) 0.39431(16) 0.9719(2) 0.0441(9) Uani 1 1 d . . . . .
H46A H 0.4002 0.3741 0.9541 0.053 Uiso 1 1 calc R U . . .
H46B H 0.4399 0.4463 0.9827 0.053 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
K1 Cnt1 2.904 . ?
K1 O3 2.792(2) . ?
K1 O2 2.857(2) . ?
K1 O6 2.8574(19) . ?
K1 O5 2.889(2) . ?
K1 O1 3.0122(18) . ?
K1 O4 3.031(2) . ?
K1 C4 3.034(3) . ?
K1 C3 3.073(3) . ?
K1 C5 3.151(3) . ?
K1 C2 3.186(2) . ?
K1 C1 3.269(2) . ?
Si1 C1 1.848(3) . ?
Si1 C8 1.868(3) . ?
Si1 C6 1.880(3) . ?
Si1 C7 1.883(3) . ?
Si2 C3 1.855(3) . ?
Si2 C9 1.862(3) . ?
Si2 C11 1.870(3) . ?
Si2 C10 1.874(3) . ?
O1 C12 1.425(3) . ?
O1 C23 1.432(3) . ?
O2 C13 1.428(3) . ?
O2 C14 1.429(3) . ?
O3 C15 1.422(3) . ?
O3 C16 1.431(3) . ?
O4 C17 1.414(4) . ?
O4 C18 1.430(3) . ?
O5 C20 1.422(3) . ?
O5 C19 1.432(3) . ?
O6 C21 1.416(3) . ?
O6 C22 1.438(3) . ?
C1 C5 1.417(4) . ?
C1 C2 1.420(4) . ?
C2 C3 1.419(4) . ?
C3 C4 1.425(4) . ?
C4 C5 1.394(4) . ?
C12 C13 1.489(4) . ?
C14 C15 1.521(4) . ?
C16 C17 1.499(4) . ?
C18 C19 1.492(4) . ?
C20 C21 1.506(4) . ?
C22 C23 1.487(4) . ?
K2 Cnt2 2.884 . ?
K2 O11 2.810(2) . ?
K2 O7 2.820(2) . ?
K2 O8 2.868(2) . ?
K2 O10 2.903(2) . ?
K2 O9 2.9549(19) . ?
K2 O12 2.981(2) . ?
K2 C24 3.038(3) . ?
K2 C28 3.039(3) . ?
K2 C25 3.142(2) . ?
K2 C27 3.154(3) . ?
K2 C26 3.249(2) . ?
Si3 C24 1.826(3) . ?
Si3 C29 1.870(3) . ?
Si3 C30 1.872(3) . ?
Si3 C31 1.881(3) . ?
Si4 C26 1.835(3) . ?
Si4 C32 1.876(3) . ?
Si4 C33 1.876(3) . ?
Si4 C34 1.890(3) . ?
O7 C46 1.416(4) . ?
O7 C35 1.417(4) . ?
O8 C37 1.426(3) . ?
O8 C36 1.427(3) . ?
O9 C38 1.419(3) . ?
O9 C39 1.443(3) . ?
O10 C40 1.422(4) . ?
O10 C41 1.429(7) . ?
O10 C41B 1.517(8) . ?
O11 C43 1.374(5) . ?
O11 C42 1.452(6) . ?
O11 C42B 1.570(8) . ?
O12 C45 1.421(4) . ?
O12 C44 1.438(4) . ?
C24 C25 1.417(4) . ?
C24 C28 1.423(4) . ?
C25 C26 1.412(4) . ?
C26 C27 1.435(4) . ?
C27 C28 1.393(4) . ?
C35 C36 1.499(4) . ?
C37 C38 1.493(4) . ?
C39 C40 1.486(4) . ?
C41 C42 1.510(9) . ?
C41B C42B 1.455(10) . ?
C43 C44 1.470(6) . ?
C45 C46 1.506(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
Cnt1 K1 O1 141.6 . . ?
Cnt1 K1 O2 107.0 . . ?
Cnt1 K1 O3 107.9 . . ?
Cnt1 K1 O4 113.4 . . ?
Cnt1 K1 O5 101.3 . . ?
Cnt1 K1 O6 108.0 . . ?
O3 K1 O2 60.23(6) . . ?
O3 K1 O6 144.13(6) . . ?
O2 K1 O6 108.15(6) . . ?
O3 K1 O5 113.78(6) . . ?
O2 K1 O5 151.46(5) . . ?
O6 K1 O5 58.69(6) . . ?
O3 K1 O1 93.30(6) . . ?
O2 K1 O1 56.40(5) . . ?
O6 K1 O1 57.10(5) . . ?
O5 K1 O1 98.53(5) . . ?
O3 K1 O4 57.74(6) . . ?
O2 K1 O4 113.06(6) . . ?
O6 K1 O4 107.09(6) . . ?
O5 K1 O4 56.23(6) . . ?
O1 K1 O4 104.98(5) . . ?
O3 K1 C4 129.04(7) . . ?
O2 K1 C4 122.98(7) . . ?
O6 K1 C4 86.45(6) . . ?
O5 K1 C4 83.39(7) . . ?
O1 K1 C4 133.02(7) . . ?
O4 K1 C4 114.20(7) . . ?
O3 K1 C3 121.26(7) . . ?
O2 K1 C3 96.15(7) . . ?
O6 K1 C3 92.53(6) . . ?
O5 K1 C3 108.95(7) . . ?
O1 K1 C3 118.25(6) . . ?
O4 K1 C3 136.41(6) . . ?
C4 K1 C3 26.97(7) . . ?
O3 K1 C5 105.60(6) . . ?
O2 K1 C5 125.93(6) . . ?
O6 K1 C5 107.65(6) . . ?
O5 K1 C5 82.46(6) . . ?
O1 K1 C5 158.96(6) . . ?
O4 K1 C5 93.11(6) . . ?
C4 K1 C5 25.97(7) . . ?
C3 K1 C5 43.40(7) . . ?
O3 K1 C2 95.33(7) . . ?
O2 K1 C2 85.48(6) . . ?
O6 K1 C2 118.54(6) . . ?
O5 K1 C2 122.97(6) . . ?
O1 K1 C2 128.84(6) . . ?
O4 K1 C2 122.04(6) . . ?
C4 K1 C2 42.38(7) . . ?
C3 K1 C2 26.12(7) . . ?
C5 K1 C2 41.65(7) . . ?
O3 K1 C1 86.75(7) . . ?
O2 K1 C1 101.82(6) . . ?
O6 K1 C1 128.94(6) . . ?
O5 K1 C1 105.73(6) . . ?
O1 K1 C1 153.46(6) . . ?
O4 K1 C1 97.46(6) . . ?
C4 K1 C1 42.50(7) . . ?
C3 K1 C1 43.19(7) . . ?
C5 K1 C1 25.43(7) . . ?
C2 K1 C1 25.37(7) . . ?
C1 Si1 C8 112.82(13) . . ?
C1 Si1 C6 110.65(14) . . ?
C8 Si1 C6 108.31(16) . . ?
C1 Si1 C7 111.77(13) . . ?
C8 Si1 C7 104.93(15) . . ?
C6 Si1 C7 108.07(13) . . ?
C3 Si2 C9 109.28(14) . . ?
C3 Si2 C11 112.24(13) . . ?
C9 Si2 C11 108.74(17) . . ?
C3 Si2 C10 112.99(13) . . ?
C9 Si2 C10 107.92(16) . . ?
C11 Si2 C10 105.48(15) . . ?
C12 O1 C23 112.1(2) . . ?
C12 O1 K1 115.48(14) . . ?
C23 O1 K1 116.11(15) . . ?
C13 O2 C14 113.0(2) . . ?
C13 O2 K1 120.00(15) . . ?
C14 O2 K1 106.44(15) . . ?
C15 O3 C16 112.2(2) . . ?
C15 O3 K1 121.14(16) . . ?
C16 O3 K1 122.78(16) . . ?
C17 O4 C18 111.1(2) . . ?
C17 O4 K1 105.57(15) . . ?
C18 O4 K1 106.08(16) . . ?
C20 O5 C19 113.5(2) . . ?
C20 O5 K1 120.24(16) . . ?
C19 O5 K1 122.48(16) . . ?
C21 O6 C22 113.8(2) . . ?
C21 O6 K1 109.56(15) . . ?
C22 O6 K1 111.09(15) . . ?
C5 C1 C2 105.2(2) . . ?
C5 C1 Si1 126.1(2) . . ?
C2 C1 Si1 128.1(2) . . ?
C5 C1 K1 72.64(13) . . ?
C2 C1 K1 74.07(13) . . ?
Si1 C1 K1 124.91(12) . . ?
C3 C2 C1 111.1(2) . . ?
C3 C2 K1 72.48(14) . . ?
C1 C2 K1 80.56(14) . . ?
C2 C3 C4 104.8(2) . . ?
C2 C3 Si2 128.0(2) . . ?
C4 C3 Si2 127.2(2) . . ?
C2 C3 K1 81.40(15) . . ?
C4 C3 K1 74.98(14) . . ?
Si2 C3 K1 108.01(10) . . ?
C5 C4 C3 109.5(2) . . ?
C5 C4 K1 81.71(15) . . ?
C3 C4 K1 78.05(15) . . ?
C4 C5 C1 109.4(2) . . ?
C4 C5 K1 72.33(14) . . ?
C1 C5 K1 81.94(14) . . ?
O1 C12 C13 108.7(2) . . ?
O2 C13 C12 108.3(2) . . ?
O2 C14 C15 113.1(2) . . ?
O2 C14 K1 50.76(12) . . ?
C15 C14 K1 85.19(16) . . ?
O3 C15 C14 107.7(2) . . ?
O3 C16 C17 108.0(2) . . ?
O4 C17 C16 109.3(2) . . ?
O4 C18 C19 108.7(2) . . ?
O5 C19 C18 108.5(2) . . ?
O5 C20 C21 108.9(2) . . ?
O6 C21 C20 113.9(2) . . ?
O6 C22 C23 108.2(2) . . ?
O1 C23 C22 107.3(2) . . ?
Cnt2 K2 O7 107.1 . . ?
Cnt2 K2 O8 103.7 . . ?
Cnt2 K2 O9 138.6 . . ?
Cnt2 K2 O10 109.8 . . ?
Cnt2 K2 O11 98.8 . . ?
Cnt2 K2 O12 117.0 . . ?
O11 K2 O7 115.95(8) . . ?
O11 K2 O8 157.39(8) . . ?
O7 K2 O8 59.24(6) . . ?
O11 K2 O10 57.72(7) . . ?
O7 K2 O10 143.08(6) . . ?
O8 K2 O10 111.21(6) . . ?
O11 K2 O9 102.87(7) . . ?
O7 K2 O9 94.44(6) . . ?
O8 K2 O9 57.90(5) . . ?
O10 K2 O9 57.12(6) . . ?
O11 K2 O12 57.67(8) . . ?
O7 K2 O12 58.32(7) . . ?
O8 K2 O12 112.29(6) . . ?
O10 K2 O12 103.00(7) . . ?
O9 K2 O12 104.37(6) . . ?
O11 K2 C24 110.65(9) . . ?
O7 K2 C24 116.28(7) . . ?
O8 K2 C24 89.70(7) . . ?
O10 K2 C24 98.22(7) . . ?
O9 K2 C24 114.98(7) . . ?
O12 K2 C24 140.65(6) . . ?
O11 K2 C28 83.80(9) . . ?
O7 K2 C28 129.89(7) . . ?
O8 K2 C28 116.76(7) . . ?
O10 K2 C28 86.91(7) . . ?
O9 K2 C28 127.25(7) . . ?
O12 K2 C28 121.81(7) . . ?
C24 K2 C28 27.08(7) . . ?
O11 K2 C25 120.18(8) . . ?
O7 K2 C25 91.00(7) . . ?
O8 K2 C25 82.43(6) . . ?
O10 K2 C25 124.55(7) . . ?
O9 K2 C25 128.53(7) . . ?
O12 K2 C25 121.46(7) . . ?
C24 K2 C25 26.44(7) . . ?
C28 K2 C25 42.98(7) . . ?
O11 K2 C27 78.09(8) . . ?
O7 K2 C27 109.47(7) . . ?
O8 K2 C27 124.50(6) . . ?
O10 K2 C27 104.53(7) . . ?
O9 K2 C27 153.11(7) . . ?
O12 K2 C27 98.75(7) . . ?
C24 K2 C27 43.39(7) . . ?
C28 K2 C27 25.92(7) . . ?
C25 K2 C27 42.13(7) . . ?
O11 K2 C26 99.64(8) . . ?
O7 K2 C26 87.28(7) . . ?
O8 K2 C26 102.07(6) . . ?
O10 K2 C26 128.89(7) . . ?
O9 K2 C26 153.97(6) . . ?
O12 K2 C26 98.61(6) . . ?
C24 K2 C26 43.29(7) . . ?
C28 K2 C26 42.86(7) . . ?
C25 K2 C26 25.46(7) . . ?
C27 K2 C26 25.84(7) . . ?
C24 Si3 C29 109.60(13) . . ?
C24 Si3 C30 112.17(13) . . ?
C29 Si3 C30 106.46(15) . . ?
C24 Si3 C31 110.25(14) . . ?
C29 Si3 C31 110.24(16) . . ?
C30 Si3 C31 108.05(15) . . ?
C26 Si4 C32 112.56(13) . . ?
C26 Si4 C33 109.32(14) . . ?
C32 Si4 C33 110.63(15) . . ?
C26 Si4 C34 113.26(13) . . ?
C32 Si4 C34 104.78(15) . . ?
C33 Si4 C34 106.04(13) . . ?
C46 O7 C35 112.3(2) . . ?
C46 O7 K2 121.5(2) . . ?
C35 O7 K2 121.42(18) . . ?
C37 O8 C36 113.5(2) . . ?
C37 O8 K2 116.03(16) . . ?
C36 O8 K2 107.87(17) . . ?
C38 O9 C39 111.2(2) . . ?
C38 O9 K2 115.37(14) . . ?
C39 O9 K2 117.34(15) . . ?
C40 O10 C41 125.6(3) . . ?
C40 O10 C41B 97.1(4) . . ?
C40 O10 K2 115.55(17) . . ?
C41 O10 K2 106.4(3) . . ?
C41B O10 K2 119.3(3) . . ?
C43 O11 C42 98.4(3) . . ?
C43 O11 C42B 129.1(4) . . ?
C43 O11 K2 122.6(2) . . ?
C42 O11 K2 122.7(3) . . ?
C42B O11 K2 106.9(3) . . ?
C45 O12 C44 112.7(3) . . ?
C45 O12 K2 107.62(18) . . ?
C44 O12 K2 106.87(19) . . ?
C25 C24 C28 105.9(2) . . ?
C25 C24 Si3 127.3(2) . . ?
C28 C24 Si3 126.8(2) . . ?
C25 C24 K2 80.88(15) . . ?
C28 C24 K2 76.48(15) . . ?
Si3 C24 K2 110.86(10) . . ?
C26 C25 C24 110.7(2) . . ?
C26 C25 K2 81.49(15) . . ?
C24 C25 K2 72.68(14) . . ?
C25 C26 C27 105.3(2) . . ?
C25 C26 Si4 128.1(2) . . ?
C27 C26 Si4 126.0(2) . . ?
C25 C26 K2 73.04(13) . . ?
C27 C26 K2 73.40(13) . . ?
Si4 C26 K2 125.37(12) . . ?
C28 C27 C26 109.2(2) . . ?
C28 C27 K2 72.39(14) . . ?
C26 C27 K2 80.76(14) . . ?
C27 C28 C24 108.9(2) . . ?
C27 C28 K2 81.69(16) . . ?
C24 C28 K2 76.44(15) . . ?
O7 C35 C36 108.5(2) . . ?
O8 C36 C35 113.2(2) . . ?
O8 C37 C38 108.6(2) . . ?
O9 C38 C37 109.5(2) . . ?
O9 C39 C40 108.9(2) . . ?
O10 C40 C39 108.8(2) . . ?
O10 C41 C42 108.7(5) . . ?
C42B C41B O10 102.3(6) . . ?
O11 C42 C41 102.2(4) . . ?
C41B C42B O11 104.5(6) . . ?
O11 C43 C44 108.1(3) . . ?
O12 C44 C43 110.5(3) . . ?
O12 C45 C46 110.1(3) . . ?
O7 C46 C45 108.6(3) . . ?

_refine_diff_density_max         0.442
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.074



####################################################################### 
# 
# 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_jcw48
_database_code_depnum_ccdc_archive 'CCDC 2068542'
loop_
_audit_author_name
_audit_author_address
'Joseph W. ZIller'
;University of California Irvine
United States of America
;
_audit_update_record             
;
2021-03-07 deposited with the CCDC.	2021-05-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H99 Cs N2 O6 Si6 Th'
_chemical_formula_weight         1369.81

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'
N N 0.0061 0.0033 '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'
Si Si 0.0817 0.0704 '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'
Th Th -7.2400 8.8979 '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                   12.1953(8)
_cell_length_b                   12.7501(8)
_cell_length_c                   22.2212(14)
_cell_angle_alpha                100.6711(10)
_cell_angle_beta                 104.3758(9)
_cell_angle_gamma                95.7421(10)
_cell_volume                     3250.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    9868
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      28.31

_exptl_crystal_description       irregular
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    not_measured
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_F_000             1392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.182
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.082
_exptl_absorpt_coefficient_mu    2.998
_shelx_estimated_absorpt_T_min   0.611
_shelx_estimated_absorpt_T_max   0.791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5186
_exptl_absorpt_correction_T_max  0.6471
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_absorpt_special_details   
; 
Reflections not merged 
43962 Corrected reflections written to file jcw48s.hkl 
Estimated minimum and maximum transmission:  0.5186  0.6471 
The ratio (0.8014) of these values is more reliable than their absolute values 
Additional spherical absorption correction applied with mu*r =  0.3000 
Lambda/2 correction factor = 0.00150 
;
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43962
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.645
_diffrn_reflns_theta_max         28.322
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             16125
_reflns_number_gt                13147
_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. 
  
 _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       'Bruker APEX2 2014.11-0, 2014'
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
A blue crystal of approximate dimensions 0.082 x 0.110 x 0.182 mm was 
mounted in a cryoloop and transferred to a Bruker SMART APEX II 
diffractometer.  The APEX2 program package was used to determine the 
unit-cell parameters and for data collection (120 sec/frame scan time).  
The raw frame data was processed using SAINT and SADABS to yield the 
reflection data file.  Subsequent calculations were carried out using 
the SHELXTL program package.  There were no systematic absences nor any 
diffraction symmetry other than the Friedel condition.  The centrosymmetric 
triclinic space group P-1 was assigned and later determined to be correct.

The structure was solved by direct methods and refined on F2 by 
full-matrix least-squares techniques.  The analytical scattering factors 
for neutral atoms were used throughout the analysis. Hydrogen atoms were 
included using a riding model.

Least-squares analysis yielded wR2 = 0.0866 and Goof = 1.024 for 622 
variables refined against 16125 data (0.75 Å), R1 = 0.0382 for those 13147 
data with I > 2.0sigma(I).
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²+8.7843P] 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         16125
_refine_ls_number_parameters     622
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.0866
_refine_ls_wR_factor_gt          0.0809
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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
Th1 Th 0.64300(2) 0.83510(2) 0.25340(2) 0.01153(4) Uani 1 1 d . . . . .
Si1 Si 0.81479(10) 0.83582(10) 0.10370(6) 0.0180(2) Uani 1 1 d . . . . .
Si2 Si 0.98437(10) 0.88717(10) 0.37116(6) 0.0185(3) Uani 1 1 d . . . . .
Si3 Si 0.42503(10) 0.96121(10) 0.11625(6) 0.0172(2) Uani 1 1 d . . . . .
Si4 Si 0.56914(10) 1.10920(10) 0.38281(6) 0.0209(3) Uani 1 1 d . . . . .
Si5 Si 0.43055(10) 0.54103(9) 0.14298(6) 0.0159(2) Uani 1 1 d . . . . .
Si6 Si 0.63017(11) 0.71056(10) 0.41203(6) 0.0202(3) Uani 1 1 d . . . . .
C1 C 0.8075(3) 0.8134(3) 0.1824(2) 0.0161(8) Uani 1 1 d . . . . .
C2 C 0.8604(3) 0.8877(3) 0.2414(2) 0.0159(8) Uani 1 1 d . . . . .
H2A H 0.8819 0.9629 0.2456 0.019 Uiso 1 1 calc R U . . .
C3 C 0.8772(3) 0.8341(3) 0.2938(2) 0.0165(9) Uani 1 1 d . . . . .
C4 C 0.8311(3) 0.7228(3) 0.2643(2) 0.0166(9) Uani 1 1 d . . . . .
H4A H 0.8289 0.6658 0.2863 0.020 Uiso 1 1 calc R U . . .
C5 C 0.7899(3) 0.7112(3) 0.1984(2) 0.0168(9) Uani 1 1 d . . . . .
H5A H 0.7556 0.6452 0.1689 0.020 Uiso 1 1 calc R U . . .
C6 C 0.9694(4) 0.8391(4) 0.1028(3) 0.0328(12) Uani 1 1 d . . . . .
H6A H 0.9788 0.8576 0.0633 0.049 Uiso 1 1 calc R U . . .
H6B H 0.9918 0.7680 0.1054 0.049 Uiso 1 1 calc R U . . .
H6C H 1.0180 0.8934 0.1393 0.049 Uiso 1 1 calc R U . . .
C7 C 0.7236(5) 0.7245(4) 0.0377(2) 0.0310(12) Uani 1 1 d . . . . .
H7A H 0.7333 0.7365 -0.0031 0.047 Uiso 1 1 calc R U . . .
H7B H 0.6430 0.7237 0.0374 0.047 Uiso 1 1 calc R U . . .
H7C H 0.7467 0.6551 0.0442 0.047 Uiso 1 1 calc R U . . .
C8 C 0.7846(4) 0.9706(4) 0.0885(2) 0.0242(10) Uani 1 1 d . . . . .
H8A H 0.7948 0.9768 0.0468 0.036 Uiso 1 1 calc R U . . .
H8B H 0.8376 1.0276 0.1216 0.036 Uiso 1 1 calc R U . . .
H8C H 0.7056 0.9782 0.0889 0.036 Uiso 1 1 calc R U . . .
C9 C 0.9606(4) 1.0205(4) 0.4120(2) 0.0280(11) Uani 1 1 d . . . . .
H9A H 1.0282 1.0531 0.4475 0.042 Uiso 1 1 calc R U . . .
H9B H 0.8935 1.0107 0.4284 0.042 Uiso 1 1 calc R U . . .
H9C H 0.9474 1.0680 0.3818 0.042 Uiso 1 1 calc R U . . .
C10 C 0.9926(4) 0.7855(4) 0.4220(2) 0.0291(11) Uani 1 1 d . . . . .
H10A H 1.0582 0.8101 0.4597 0.044 Uiso 1 1 calc R U . . .
H10B H 1.0018 0.7161 0.3978 0.044 Uiso 1 1 calc R U . . .
H10C H 0.9220 0.7768 0.4354 0.044 Uiso 1 1 calc R U . . .
C11 C 1.1290(4) 0.9112(4) 0.3562(3) 0.0298(11) Uani 1 1 d . . . . .
H11A H 1.1860 0.9468 0.3962 0.045 Uiso 1 1 calc R U . . .
H11B H 1.1260 0.9573 0.3253 0.045 Uiso 1 1 calc R U . . .
H11C H 1.1503 0.8419 0.3393 0.045 Uiso 1 1 calc R U . . .
C12 C 0.5303(3) 0.9806(3) 0.1946(2) 0.0157(8) Uani 1 1 d . . . . .
C13 C 0.4973(3) 0.9870(3) 0.2529(2) 0.0155(8) Uani 1 1 d . . . . .
H13A H 0.4232 0.9602 0.2551 0.019 Uiso 1 1 calc R U . . .
C14 C 0.5895(4) 1.0386(3) 0.3066(2) 0.0175(9) Uani 1 1 d . . . . .
C15 C 0.6823(4) 1.0647(3) 0.2811(2) 0.0178(9) Uani 1 1 d . . . . .
H15A H 0.7566 1.1000 0.3056 0.021 Uiso 1 1 calc R U . . .
C16 C 0.6483(4) 1.0309(3) 0.2153(2) 0.0168(9) Uani 1 1 d . . . . .
H16A H 0.6957 1.0398 0.1880 0.020 Uiso 1 1 calc R U . . .
C17 C 0.4102(4) 1.0992(4) 0.1006(2) 0.0263(10) Uani 1 1 d . . . . .
H17A H 0.3453 1.0939 0.0633 0.039 Uiso 1 1 calc R U . . .
H17B H 0.4806 1.1303 0.0926 0.039 Uiso 1 1 calc R U . . .
H17C H 0.3969 1.1454 0.1377 0.039 Uiso 1 1 calc R U . . .
C18 C 0.2827(4) 0.8954(4) 0.1197(2) 0.0225(10) Uani 1 1 d . . . . .
H18A H 0.2226 0.9038 0.0832 0.034 Uiso 1 1 calc R U . . .
H18B H 0.2667 0.9296 0.1593 0.034 Uiso 1 1 calc R U . . .
H18C H 0.2846 0.8184 0.1186 0.034 Uiso 1 1 calc R U . . .
C19 C 0.4582(4) 0.8799(4) 0.0458(2) 0.0275(11) Uani 1 1 d . . . . .
H19A H 0.3934 0.8715 0.0081 0.041 Uiso 1 1 calc R U . . .
H19B H 0.4719 0.8085 0.0537 0.041 Uiso 1 1 calc R U . . .
H19C H 0.5268 0.9169 0.0388 0.041 Uiso 1 1 calc R U . . .
C20 C 0.7057(4) 1.1519(5) 0.4479(2) 0.0359(13) Uani 1 1 d . . . . .
H20A H 0.6940 1.2061 0.4823 0.054 Uiso 1 1 calc R U . . .
H20B H 0.7655 1.1831 0.4311 0.054 Uiso 1 1 calc R U . . .
H20C H 0.7292 1.0891 0.4643 0.054 Uiso 1 1 calc R U . . .
C21 C 0.5089(5) 1.2354(4) 0.3675(3) 0.0331(12) Uani 1 1 d . . . . .
H21A H 0.4913 1.2727 0.4059 0.050 Uiso 1 1 calc R U . . .
H21B H 0.4387 1.2159 0.3323 0.050 Uiso 1 1 calc R U . . .
H21C H 0.5653 1.2832 0.3565 0.050 Uiso 1 1 calc R U . . .
C22 C 0.4612(4) 1.0301(4) 0.4102(2) 0.0291(11) Uani 1 1 d . . . . .
H22A H 0.4443 1.0756 0.4464 0.044 Uiso 1 1 calc R U . . .
H22B H 0.4918 0.9671 0.4232 0.044 Uiso 1 1 calc R U . . .
H22C H 0.3907 1.0059 0.3754 0.044 Uiso 1 1 calc R U . . .
C23 C 0.4835(3) 0.6451(3) 0.2177(2) 0.0155(8) Uani 1 1 d . . . . .
C24 C 0.5697(3) 0.6381(3) 0.2732(2) 0.0164(9) Uani 1 1 d . . . . .
H24A H 0.6246 0.5902 0.2733 0.020 Uiso 1 1 calc R U . . .
C25 C 0.5629(4) 0.7125(3) 0.3287(2) 0.0179(9) Uani 1 1 d . . . . .
C26 C 0.4686(3) 0.7660(3) 0.3049(2) 0.0171(9) Uani 1 1 d . . . . .
H26A H 0.4414 0.8207 0.3300 0.021 Uiso 1 1 calc R U . . .
C27 C 0.4226(3) 0.7263(3) 0.2396(2) 0.0159(8) Uani 1 1 d . . . . .
H27A H 0.3598 0.7501 0.2137 0.019 Uiso 1 1 calc R U . . .
C28 C 0.5421(4) 0.5014(4) 0.1036(2) 0.0258(10) Uani 1 1 d . . . . .
H28A H 0.5090 0.4390 0.0682 0.039 Uiso 1 1 calc R U . . .
H28B H 0.6053 0.4824 0.1345 0.039 Uiso 1 1 calc R U . . .
H28C H 0.5707 0.5619 0.0873 0.039 Uiso 1 1 calc R U . . .
C29 C 0.3148(4) 0.5847(4) 0.0854(2) 0.0291(11) Uani 1 1 d . . . . .
H29A H 0.2848 0.5268 0.0471 0.044 Uiso 1 1 calc R U . . .
H29B H 0.3458 0.6496 0.0737 0.044 Uiso 1 1 calc R U . . .
H29C H 0.2530 0.6007 0.1049 0.044 Uiso 1 1 calc R U . . .
C30 C 0.3644(4) 0.4165(4) 0.1628(2) 0.0255(10) Uani 1 1 d . . . . .
H30A H 0.3448 0.3567 0.1253 0.038 Uiso 1 1 calc R U . . .
H30B H 0.2948 0.4307 0.1754 0.038 Uiso 1 1 calc R U . . .
H30C H 0.4191 0.3972 0.1979 0.038 Uiso 1 1 calc R U . . .
C31 C 0.5188(5) 0.6655(5) 0.4503(3) 0.0410(14) Uani 1 1 d . . . . .
H31A H 0.5558 0.6602 0.4939 0.062 Uiso 1 1 calc R U . . .
H31B H 0.4768 0.5946 0.4258 0.062 Uiso 1 1 calc R U . . .
H31C H 0.4653 0.7179 0.4511 0.062 Uiso 1 1 calc R U . . .
C32 C 0.7271(4) 0.6064(4) 0.4117(2) 0.0302(11) Uani 1 1 d . . . . .
H32A H 0.7758 0.6129 0.4550 0.045 Uiso 1 1 calc R U . . .
H32B H 0.7752 0.6172 0.3834 0.045 Uiso 1 1 calc R U . . .
H32C H 0.6812 0.5343 0.3967 0.045 Uiso 1 1 calc R U . . .
C33 C 0.7084(4) 0.8428(4) 0.4629(2) 0.0271(11) Uani 1 1 d . . . . .
H33A H 0.7446 0.8332 0.5058 0.041 Uiso 1 1 calc R U . . .
H33B H 0.6544 0.8944 0.4654 0.041 Uiso 1 1 calc R U . . .
H33C H 0.7674 0.8703 0.4444 0.041 Uiso 1 1 calc R U . . .
Cs1 Cs 0.00910(2) 0.36625(2) 0.23631(2) 0.02551(7) Uani 1 1 d . . . . .
O1 O -0.2370(3) 0.3554(2) 0.17898(15) 0.0228(7) Uani 1 1 d . . . . .
O2 O -0.1526(3) 0.3362(3) 0.31249(16) 0.0274(7) Uani 1 1 d . . . . .
O3 O 0.0571(3) 0.1849(3) 0.14862(15) 0.0237(7) Uani 1 1 d . . . . .
O4 O 0.1757(3) 0.2289(3) 0.28495(16) 0.0261(7) Uani 1 1 d . . . . .
O5 O 0.0812(3) 0.5370(3) 0.17592(17) 0.0288(8) Uani 1 1 d . . . . .
O6 O 0.1337(3) 0.5736(3) 0.31676(16) 0.0290(8) Uani 1 1 d . . . . .
N1 N -0.0817(3) 0.3438(3) 0.09183(18) 0.0211(8) Uani 1 1 d . . . . .
N2 N 0.1007(4) 0.3884(3) 0.38070(19) 0.0291(10) Uani 1 1 d . . . . .
C34 C -0.2047(4) 0.3508(4) 0.0767(2) 0.0262(10) Uani 1 1 d . . . . .
H34A H -0.2398 0.3182 0.0309 0.031 Uiso 1 1 calc R U . . .
H34B H -0.2143 0.4279 0.0838 0.031 Uiso 1 1 calc R U . . .
C35 C -0.2682(4) 0.2951(4) 0.1155(2) 0.0233(10) Uani 1 1 d . . . . .
H35A H -0.3518 0.2890 0.0969 0.028 Uiso 1 1 calc R U . . .
H35B H -0.2489 0.2213 0.1146 0.028 Uiso 1 1 calc R U . . .
C36 C -0.3034(4) 0.3145(4) 0.2165(2) 0.0284(11) Uani 1 1 d . . . . .
H36A H -0.3013 0.2362 0.2128 0.034 Uiso 1 1 calc R U . . .
H36B H -0.3841 0.3248 0.2007 0.034 Uiso 1 1 calc R U . . .
C37 C -0.2561(4) 0.3730(4) 0.2848(3) 0.0309(11) Uani 1 1 d . . . . .
H37A H -0.2408 0.4517 0.2873 0.037 Uiso 1 1 calc R U . . .
H37B H -0.3129 0.3600 0.3086 0.037 Uiso 1 1 calc R U . . .
C38 C -0.1056(5) 0.3888(5) 0.3779(3) 0.0359(13) Uani 1 1 d . . . . .
H38A H -0.1608 0.3731 0.4023 0.043 Uiso 1 1 calc R U . . .
H38B H -0.0916 0.4680 0.3818 0.043 Uiso 1 1 calc R U . . .
C39 C 0.0057(5) 0.3498(5) 0.4050(2) 0.0365(13) Uani 1 1 d . . . . .
H39A H 0.0280 0.3742 0.4519 0.044 Uiso 1 1 calc R U . . .
H39B H -0.0071 0.2699 0.3947 0.044 Uiso 1 1 calc R U . . .
C40 C -0.0632(5) 0.2376(4) 0.0598(2) 0.0294(11) Uani 1 1 d . . . . .
H40A H -0.0714 0.2379 0.0144 0.035 Uiso 1 1 calc R U . . .
H40B H -0.1241 0.1818 0.0617 0.035 Uiso 1 1 calc R U . . .
C41 C 0.0516(4) 0.2062(4) 0.0875(2) 0.0287(11) Uani 1 1 d . . . . .
H41A H 0.0628 0.1411 0.0590 0.034 Uiso 1 1 calc R U . . .
H41B H 0.1134 0.2655 0.0910 0.034 Uiso 1 1 calc R U . . .
C42 C 0.1628(4) 0.1524(4) 0.1763(2) 0.0275(11) Uani 1 1 d . . . . .
H42A H 0.2268 0.2104 0.1813 0.033 Uiso 1 1 calc R U . . .
H42B H 0.1738 0.0868 0.1482 0.033 Uiso 1 1 calc R U . . .
C43 C 0.1625(4) 0.1294(4) 0.2402(2) 0.0286(11) Uani 1 1 d . . . . .
H43A H 0.0896 0.0842 0.2369 0.034 Uiso 1 1 calc R U . . .
H43B H 0.2261 0.0895 0.2546 0.034 Uiso 1 1 calc R U . . .
C44 C 0.1687(5) 0.2138(4) 0.3456(2) 0.0330(12) Uani 1 1 d . . . . .
H44A H 0.2252 0.1678 0.3615 0.040 Uiso 1 1 calc R U . . .
H44B H 0.0913 0.1769 0.3421 0.040 Uiso 1 1 calc R U . . .
C45 C 0.1925(5) 0.3213(4) 0.3914(3) 0.0363(13) Uani 1 1 d . . . . .
H45A H 0.2060 0.3089 0.4351 0.044 Uiso 1 1 calc R U . . .
H45B H 0.2639 0.3622 0.3887 0.044 Uiso 1 1 calc R U . . .
C46 C -0.0196(4) 0.4312(4) 0.0727(2) 0.0276(11) Uani 1 1 d . . . . .
H46A H -0.0636 0.4378 0.0300 0.033 Uiso 1 1 calc R U . . .
H46B H 0.0553 0.4113 0.0691 0.033 Uiso 1 1 calc R U . . .
C47 C 0.0008(4) 0.5397(4) 0.1179(3) 0.0306(11) Uani 1 1 d . . . . .
H47A H 0.0306 0.5965 0.0987 0.037 Uiso 1 1 calc R U . . .
H47B H -0.0722 0.5567 0.1262 0.037 Uiso 1 1 calc R U . . .
C48 C 0.1102(4) 0.6387(4) 0.2206(3) 0.0301(12) Uani 1 1 d . . . . .
H48A H 0.0401 0.6621 0.2300 0.036 Uiso 1 1 calc R U . . .
H48B H 0.1454 0.6941 0.2023 0.036 Uiso 1 1 calc R U . . .
C49 C 0.1922(4) 0.6272(4) 0.2802(3) 0.0342(13) Uani 1 1 d . . . . .
H49A H 0.2514 0.5852 0.2694 0.041 Uiso 1 1 calc R U . . .
H49B H 0.2310 0.6995 0.3056 0.041 Uiso 1 1 calc R U . . .
C50 C 0.2105(5) 0.5604(5) 0.3738(3) 0.0405(14) Uani 1 1 d . . . . .
H50A H 0.2495 0.6321 0.4002 0.049 Uiso 1 1 calc R U . . .
H50B H 0.2696 0.5183 0.3631 0.049 Uiso 1 1 calc R U . . .
C51 C 0.1461(5) 0.5030(4) 0.4104(2) 0.0383(14) Uani 1 1 d . . . . .
H51A H 0.1975 0.5074 0.4533 0.046 Uiso 1 1 calc R U . . .
H51B H 0.0814 0.5413 0.4160 0.046 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 Cnt1 2.534 . ?
Th1 Cnt2 2.522 . ?
Th1 Cnt3 2.507 . ?
Th1 C24 2.731(4) . ?
Th1 C12 2.749(4) . ?
Th1 C13 2.756(4) . ?
Th1 C2 2.759(4) . ?
Th1 C25 2.769(4) . ?
Th1 C3 2.776(4) . ?
Th1 C16 2.782(4) . ?
Th1 C26 2.795(4) . ?
Th1 C23 2.804(4) . ?
Th1 C4 2.807(4) . ?
Th1 C27 2.816(4) . ?
Th1 C15 2.843(4) . ?
Th1 C1 2.848(4) . ?
Th1 C5 2.853(4) . ?
Th1 C14 2.854(4) . ?
Si1 C1 1.844(4) . ?
Si1 C8 1.867(5) . ?
Si1 C7 1.872(5) . ?
Si1 C6 1.887(5) . ?
Si2 C3 1.843(4) . ?
Si2 C9 1.860(5) . ?
Si2 C10 1.866(5) . ?
Si2 C11 1.880(5) . ?
Si3 C12 1.846(4) . ?
Si3 C19 1.867(5) . ?
Si3 C17 1.873(5) . ?
Si3 C18 1.876(5) . ?
Si4 C14 1.851(4) . ?
Si4 C22 1.866(5) . ?
Si4 C20 1.868(5) . ?
Si4 C21 1.887(5) . ?
Si5 C23 1.847(4) . ?
Si5 C28 1.853(5) . ?
Si5 C29 1.862(5) . ?
Si5 C30 1.883(5) . ?
Si6 C25 1.837(5) . ?
Si6 C33 1.862(5) . ?
Si6 C32 1.865(5) . ?
Si6 C31 1.870(5) . ?
C1 C5 1.424(6) . ?
C1 C2 1.425(6) . ?
C2 C3 1.438(6) . ?
C3 C4 1.439(6) . ?
C4 C5 1.398(6) . ?
C12 C16 1.438(6) . ?
C12 C13 1.440(6) . ?
C13 C14 1.421(6) . ?
C14 C15 1.423(6) . ?
C15 C16 1.389(6) . ?
C23 C27 1.418(6) . ?
C23 C24 1.432(6) . ?
C24 C25 1.435(6) . ?
C25 C26 1.433(6) . ?
C26 C27 1.392(6) . ?
Cs1 O6 2.931(3) . ?
Cs1 O5 2.933(3) . ?
Cs1 O1 2.933(3) . ?
Cs1 O2 2.941(3) . ?
Cs1 O3 2.942(3) . ?
Cs1 O4 2.947(3) . ?
Cs1 N2 3.073(4) . ?
Cs1 N1 3.073(4) . ?
O1 C35 1.414(5) . ?
O1 C36 1.426(5) . ?
O2 C37 1.426(6) . ?
O2 C38 1.429(6) . ?
O3 C42 1.420(5) . ?
O3 C41 1.421(6) . ?
O4 C44 1.418(6) . ?
O4 C43 1.427(6) . ?
O5 C47 1.421(6) . ?
O5 C48 1.431(6) . ?
O6 C49 1.425(6) . ?
O6 C50 1.426(6) . ?
N1 C34 1.469(6) . ?
N1 C46 1.471(6) . ?
N1 C40 1.474(6) . ?
N2 C39 1.473(7) . ?
N2 C51 1.475(7) . ?
N2 C45 1.476(6) . ?
C34 C35 1.515(7) . ?
C36 C37 1.501(7) . ?
C38 C39 1.514(7) . ?
C40 C41 1.508(7) . ?
C42 C43 1.501(7) . ?
C44 C45 1.502(7) . ?
C46 C47 1.508(7) . ?
C48 C49 1.490(8) . ?
C50 C51 1.497(8) . ?

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
Cnt1 Th1 Cnt2 119.7 . . ?
Cnt1 Th1 Cnt3 122.7 . . ?
Cnt2 Th1 Cnt3 117.6 . . ?
C24 Th1 C12 132.66(12) . . ?
C24 Th1 C13 117.94(12) . . ?
C12 Th1 C13 30.33(12) . . ?
C24 Th1 C2 121.81(13) . . ?
C12 Th1 C2 100.86(13) . . ?
C13 Th1 C2 120.14(13) . . ?
C24 Th1 C25 30.24(13) . . ?
C12 Th1 C25 126.02(13) . . ?
C13 Th1 C25 99.55(13) . . ?
C2 Th1 C25 131.41(13) . . ?
C24 Th1 C3 98.37(12) . . ?
C12 Th1 C3 128.34(13) . . ?
C13 Th1 C3 136.89(12) . . ?
C2 Th1 C3 30.11(13) . . ?
C25 Th1 C3 101.48(13) . . ?
C24 Th1 C16 162.80(12) . . ?
C12 Th1 C16 30.15(12) . . ?
C13 Th1 C16 48.30(12) . . ?
C2 Th1 C16 73.40(12) . . ?
C25 Th1 C16 145.92(13) . . ?
C3 Th1 C16 98.59(12) . . ?
C24 Th1 C26 48.13(13) . . ?
C12 Th1 C26 96.27(13) . . ?
C13 Th1 C26 71.84(13) . . ?
C2 Th1 C26 159.78(13) . . ?
C25 Th1 C26 29.85(12) . . ?
C3 Th1 C26 129.90(13) . . ?
C16 Th1 C26 120.12(12) . . ?
C24 Th1 C23 29.96(12) . . ?
C12 Th1 C23 104.84(12) . . ?
C13 Th1 C23 100.12(12) . . ?
C2 Th1 C23 134.52(12) . . ?
C25 Th1 C23 50.35(12) . . ?
C3 Th1 C23 122.23(12) . . ?
C16 Th1 C23 133.93(12) . . ?
C26 Th1 C23 48.49(12) . . ?
C24 Th1 C4 73.85(12) . . ?
C12 Th1 C4 145.38(12) . . ?
C13 Th1 C4 166.64(12) . . ?
C2 Th1 C4 48.05(12) . . ?
C25 Th1 C4 88.25(13) . . ?
C3 Th1 C4 29.87(12) . . ?
C16 Th1 C4 121.28(12) . . ?
C26 Th1 C4 117.51(13) . . ?
C23 Th1 C4 93.21(12) . . ?
C24 Th1 C27 47.97(12) . . ?
C12 Th1 C27 85.41(12) . . ?
C13 Th1 C27 72.52(12) . . ?
C2 Th1 C27 163.09(12) . . ?
C25 Th1 C27 49.06(12) . . ?
C3 Th1 C27 146.21(12) . . ?
C16 Th1 C27 115.19(12) . . ?
C26 Th1 C27 28.73(12) . . ?
C23 Th1 C27 29.22(12) . . ?
C4 Th1 C27 120.43(12) . . ?
C24 Th1 C15 154.28(13) . . ?
C12 Th1 C15 48.83(12) . . ?
C13 Th1 C15 47.46(12) . . ?
C2 Th1 C15 75.59(12) . . ?
C25 Th1 C15 124.23(13) . . ?
C3 Th1 C15 89.87(12) . . ?
C16 Th1 C15 28.57(12) . . ?
C26 Th1 C15 108.78(12) . . ?
C23 Th1 C15 147.57(12) . . ?
C4 Th1 C15 119.20(12) . . ?
C27 Th1 C15 119.24(12) . . ?
C24 Th1 C1 109.50(12) . . ?
C12 Th1 C1 97.55(12) . . ?
C13 Th1 C1 126.27(12) . . ?
C2 Th1 C1 29.39(12) . . ?
C25 Th1 C1 133.90(13) . . ?
C3 Th1 C1 49.70(12) . . ?
C16 Th1 C1 79.73(12) . . ?
C26 Th1 C1 156.69(12) . . ?
C23 Th1 C1 109.48(12) . . ?
C4 Th1 C1 48.11(12) . . ?
C27 Th1 C1 134.72(12) . . ?
C15 Th1 C1 94.44(12) . . ?
C24 Th1 C5 80.91(12) . . ?
C12 Th1 C5 121.91(12) . . ?
C13 Th1 C5 152.24(13) . . ?
C2 Th1 C5 47.54(12) . . ?
C25 Th1 C5 105.45(13) . . ?
C3 Th1 C5 48.73(12) . . ?
C16 Th1 C5 108.50(12) . . ?
C26 Th1 C5 128.95(12) . . ?
C23 Th1 C5 86.98(12) . . ?
C4 Th1 C5 28.59(12) . . ?
C27 Th1 C5 115.91(12) . . ?
C15 Th1 C5 121.64(12) . . ?
C1 Th1 C5 28.93(12) . . ?
C24 Th1 C14 126.84(13) . . ?
C12 Th1 C14 49.87(12) . . ?
C13 Th1 C14 29.28(12) . . ?
C2 Th1 C14 103.15(12) . . ?
C25 Th1 C14 98.67(13) . . ?
C3 Th1 C14 109.92(12) . . ?
C16 Th1 C14 48.25(13) . . ?
C26 Th1 C14 79.88(12) . . ?
C23 Th1 C14 122.13(12) . . ?
C4 Th1 C14 139.06(12) . . ?
C27 Th1 C14 92.92(12) . . ?
C15 Th1 C14 28.92(12) . . ?
C1 Th1 C14 123.25(12) . . ?
C5 Th1 C14 150.32(12) . . ?
C1 Si1 C8 115.2(2) . . ?
C1 Si1 C7 111.6(2) . . ?
C8 Si1 C7 110.8(2) . . ?
C1 Si1 C6 106.6(2) . . ?
C8 Si1 C6 102.7(2) . . ?
C7 Si1 C6 109.3(2) . . ?
C3 Si2 C9 112.4(2) . . ?
C3 Si2 C10 110.8(2) . . ?
C9 Si2 C10 112.7(2) . . ?
C3 Si2 C11 108.2(2) . . ?
C9 Si2 C11 105.8(2) . . ?
C10 Si2 C11 106.6(2) . . ?
C12 Si3 C19 117.8(2) . . ?
C12 Si3 C17 106.6(2) . . ?
C19 Si3 C17 107.2(2) . . ?
C12 Si3 C18 109.5(2) . . ?
C19 Si3 C18 106.8(2) . . ?
C17 Si3 C18 108.7(2) . . ?
C14 Si4 C22 113.0(2) . . ?
C14 Si4 C20 113.2(2) . . ?
C22 Si4 C20 110.0(3) . . ?
C14 Si4 C21 106.7(2) . . ?
C22 Si4 C21 106.0(2) . . ?
C20 Si4 C21 107.5(3) . . ?
C23 Si5 C28 114.9(2) . . ?
C23 Si5 C29 110.7(2) . . ?
C28 Si5 C29 109.1(2) . . ?
C23 Si5 C30 107.5(2) . . ?
C28 Si5 C30 107.4(2) . . ?
C29 Si5 C30 106.8(2) . . ?
C25 Si6 C33 115.2(2) . . ?
C25 Si6 C32 107.3(2) . . ?
C33 Si6 C32 111.0(2) . . ?
C25 Si6 C31 109.9(2) . . ?
C33 Si6 C31 106.4(2) . . ?
C32 Si6 C31 106.7(3) . . ?
C5 C1 C2 105.2(4) . . ?
C5 C1 Si1 125.8(3) . . ?
C2 C1 Si1 124.9(3) . . ?
C5 C1 Th1 75.7(2) . . ?
C2 C1 Th1 71.8(2) . . ?
Si1 C1 Th1 134.8(2) . . ?
C1 C2 C3 111.4(4) . . ?
C1 C2 Th1 78.8(2) . . ?
C3 C2 Th1 75.6(2) . . ?
C2 C3 C4 104.0(4) . . ?
C2 C3 Si2 124.2(3) . . ?
C4 C3 Si2 127.4(3) . . ?
C2 C3 Th1 74.3(2) . . ?
C4 C3 Th1 76.3(2) . . ?
Si2 C3 Th1 132.5(2) . . ?
C5 C4 C3 109.9(4) . . ?
C5 C4 Th1 77.5(2) . . ?
C3 C4 Th1 73.9(2) . . ?
C4 C5 C1 109.5(4) . . ?
C4 C5 Th1 73.9(2) . . ?
C1 C5 Th1 75.3(2) . . ?
C16 C12 C13 103.8(4) . . ?
C16 C12 Si3 129.6(3) . . ?
C13 C12 Si3 122.6(3) . . ?
C16 C12 Th1 76.2(2) . . ?
C13 C12 Th1 75.1(2) . . ?
Si3 C12 Th1 130.75(19) . . ?
C14 C13 C12 111.4(4) . . ?
C14 C13 Th1 79.2(2) . . ?
C12 C13 Th1 74.5(2) . . ?
C13 C14 C15 104.9(4) . . ?
C13 C14 Si4 123.3(3) . . ?
C15 C14 Si4 126.2(3) . . ?
C13 C14 Th1 71.6(2) . . ?
C15 C14 Th1 75.1(2) . . ?
Si4 C14 Th1 138.6(2) . . ?
C16 C15 C14 110.1(4) . . ?
C16 C15 Th1 73.3(2) . . ?
C14 C15 Th1 76.0(2) . . ?
C15 C16 C12 109.8(4) . . ?
C15 C16 Th1 78.2(2) . . ?
C12 C16 Th1 73.7(2) . . ?
C27 C23 C24 104.7(4) . . ?
C27 C23 Si5 125.6(3) . . ?
C24 C23 Si5 126.4(3) . . ?
C27 C23 Th1 75.9(2) . . ?
C24 C23 Th1 72.2(2) . . ?
Si5 C23 Th1 132.6(2) . . ?
C23 C24 C25 111.6(4) . . ?
C23 C24 Th1 77.8(2) . . ?
C25 C24 Th1 76.3(2) . . ?
C26 C25 C24 103.6(4) . . ?
C26 C25 Si6 127.4(3) . . ?
C24 C25 Si6 126.8(3) . . ?
C26 C25 Th1 76.1(2) . . ?
C24 C25 Th1 73.4(2) . . ?
Si6 C25 Th1 127.8(2) . . ?
C27 C26 C25 110.3(4) . . ?
C27 C26 Th1 76.5(2) . . ?
C25 C26 Th1 74.1(2) . . ?
C26 C27 C23 109.8(4) . . ?
C26 C27 Th1 74.8(2) . . ?
C23 C27 Th1 74.9(2) . . ?
O6 Cs1 O5 60.88(10) . . ?
O6 Cs1 O1 117.03(9) . . ?
O5 Cs1 O1 95.39(9) . . ?
O6 Cs1 O2 95.79(9) . . ?
O5 Cs1 O2 135.79(9) . . ?
O1 Cs1 O2 60.38(9) . . ?
O6 Cs1 O3 137.09(9) . . ?
O5 Cs1 O3 96.65(9) . . ?
O1 Cs1 O3 100.03(9) . . ?
O2 Cs1 O3 122.23(9) . . ?
O6 Cs1 O4 97.59(9) . . ?
O5 Cs1 O4 119.05(9) . . ?
O1 Cs1 O4 140.46(9) . . ?
O2 Cs1 O4 99.77(9) . . ?
O3 Cs1 O4 59.79(9) . . ?
O6 Cs1 N2 60.24(11) . . ?
O5 Cs1 N2 120.16(11) . . ?
O1 Cs1 N2 119.84(10) . . ?
O2 Cs1 N2 60.42(11) . . ?
O3 Cs1 N2 119.56(10) . . ?
O4 Cs1 N2 60.60(10) . . ?
O6 Cs1 N1 119.77(10) . . ?
O5 Cs1 N1 59.81(10) . . ?
O1 Cs1 N1 60.35(9) . . ?
O2 Cs1 N1 119.75(10) . . ?
O3 Cs1 N1 60.28(9) . . ?
O4 Cs1 N1 119.22(9) . . ?
N2 Cs1 N1 179.80(11) . . ?
C35 O1 C36 112.5(3) . . ?
C35 O1 Cs1 110.0(2) . . ?
C36 O1 Cs1 111.6(3) . . ?
C37 O2 C38 111.7(4) . . ?
C37 O2 Cs1 108.7(3) . . ?
C38 O2 Cs1 112.3(3) . . ?
C42 O3 C41 112.3(4) . . ?
C42 O3 Cs1 110.8(3) . . ?
C41 O3 Cs1 112.9(3) . . ?
C44 O4 C43 112.8(4) . . ?
C44 O4 Cs1 110.5(3) . . ?
C43 O4 Cs1 111.3(3) . . ?
C47 O5 C48 113.1(4) . . ?
C47 O5 Cs1 113.1(3) . . ?
C48 O5 Cs1 110.0(3) . . ?
C49 O6 C50 111.6(4) . . ?
C49 O6 Cs1 108.2(3) . . ?
C50 O6 Cs1 112.0(3) . . ?
C34 N1 C46 110.3(4) . . ?
C34 N1 C40 110.0(4) . . ?
C46 N1 C40 110.5(4) . . ?
C34 N1 Cs1 108.5(3) . . ?
C46 N1 Cs1 109.1(3) . . ?
C40 N1 Cs1 108.3(3) . . ?
C39 N2 C51 111.0(4) . . ?
C39 N2 C45 110.6(4) . . ?
C51 N2 C45 110.6(4) . . ?
C39 N2 Cs1 108.3(3) . . ?
C51 N2 Cs1 108.6(3) . . ?
C45 N2 Cs1 107.6(3) . . ?
N1 C34 C35 114.0(4) . . ?
N1 C34 Cs1 50.0(2) . . ?
C35 C34 Cs1 73.3(2) . . ?
O1 C35 C34 109.5(4) . . ?
O1 C35 Cs1 48.72(19) . . ?
C34 C35 Cs1 83.4(3) . . ?
O1 C36 C37 109.6(4) . . ?
O1 C36 Cs1 47.4(2) . . ?
C37 C36 Cs1 76.6(3) . . ?
O2 C37 C36 109.9(4) . . ?
O2 C37 Cs1 49.6(2) . . ?
C36 C37 Cs1 79.9(3) . . ?
O2 C38 C39 110.0(4) . . ?
O2 C38 Cs1 46.9(2) . . ?
C39 C38 Cs1 81.3(3) . . ?
N2 C39 C38 113.8(4) . . ?
N2 C39 Cs1 50.1(2) . . ?
C38 C39 Cs1 75.5(3) . . ?
N1 C40 C41 114.8(4) . . ?
N1 C40 Cs1 50.1(2) . . ?
C41 C40 Cs1 75.8(3) . . ?
O3 C41 C40 109.9(4) . . ?
O3 C41 Cs1 46.6(2) . . ?
C40 C41 Cs1 81.1(3) . . ?
O3 C42 C43 109.7(4) . . ?
O3 C42 Cs1 48.2(2) . . ?
C43 C42 Cs1 79.0(2) . . ?
O4 C43 C42 109.3(4) . . ?
O4 C43 Cs1 47.7(2) . . ?
C42 C43 Cs1 77.6(2) . . ?
O4 C44 C45 109.7(4) . . ?
O4 C44 Cs1 48.4(2) . . ?
C45 C44 Cs1 82.2(3) . . ?
N2 C45 C44 114.9(4) . . ?
N2 C45 Cs1 50.6(2) . . ?
C44 C45 Cs1 74.7(3) . . ?
N1 C46 C47 114.2(4) . . ?
N1 C46 Cs1 49.6(2) . . ?
C47 C46 Cs1 75.1(3) . . ?
O5 C47 C46 109.3(4) . . ?
O5 C47 Cs1 46.4(2) . . ?
C46 C47 Cs1 81.8(3) . . ?
O5 C48 C49 109.1(4) . . ?
O5 C48 Cs1 48.6(2) . . ?
C49 C48 Cs1 76.8(3) . . ?
O6 C49 C48 110.5(4) . . ?
O6 C49 Cs1 50.0(2) . . ?
C48 C49 Cs1 79.7(3) . . ?
O6 C50 C51 110.0(4) . . ?
O6 C50 Cs1 47.2(2) . . ?
C51 C50 Cs1 82.3(3) . . ?
N2 C51 C50 114.8(4) . . ?
N2 C51 Cs1 49.9(2) . . ?
C50 C51 Cs1 74.7(3) . . ?

_refine_diff_density_max         1.613
_refine_diff_density_min         -2.543
_refine_diff_density_rms         0.147



####################################################################### 
# 
# 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_nrr6
_database_code_depnum_ccdc_archive 'CCDC 2068543'
loop_
_audit_author_name
_audit_author_address
'Joseph W. ZIller'
;University of California Irvine
United States of America
;
_audit_update_record             
;
2021-03-07 deposited with the CCDC.	2021-05-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H99 N2 O6 Rb Si6 Th'
_chemical_formula_weight         1322.37

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'
N N 0.0061 0.0033 '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'
Si Si 0.0817 0.0704 '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'

_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                   12.1971(13)
_cell_length_b                   12.7473(13)
_cell_length_c                   22.242(2)
_cell_angle_alpha                100.6648(13)
_cell_angle_beta                 104.4725(13)
_cell_angle_gamma                95.7340(13)
_cell_volume                     3251.6(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    88(2)
_cell_measurement_reflns_used    9753
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      28.97

_exptl_crystal_description       irregular
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    not_measured
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_F_000             1356
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.435
_exptl_crystal_size_mid          0.316
_exptl_crystal_size_min          0.296
_exptl_absorpt_coefficient_mu    3.189
_shelx_estimated_absorpt_T_min   0.338
_shelx_estimated_absorpt_T_max   0.452
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.2845
_exptl_absorpt_correction_T_max  0.4085
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_absorpt_special_details   
; 
Reflections not merged 
40057 Corrected reflections written to file nrr6s.hkl 
Estimated minimum and maximum transmission:  0.2845  0.4085 
The ratio (0.6965) of these values is more reliable than their absolute values 
Additional spherical absorption correction applied with mu*r =  0.2500 
Lambda/2 correction factor = 0.00150 
;
_diffrn_ambient_temperature      88(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40057
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.645
_diffrn_reflns_theta_max         29.044
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15844
_reflns_number_gt                14524
_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. 
  
 _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       'Bruker APEX2 2014.11-0, 2014'
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
A blue crystal of approximate dimensions 0.296 x 0.316 x 0.435 mm was mounted 
in a cryoloop and transferred to a Bruker SMART APEX II diffractometer.  The 
APEX2 program package was used to determine the unit-cell parameters and for 
data collection (10 sec/frame scan time).  The raw frame data was processed 
using SAINT and SADABS to yield the reflection data file.  Subsequent 
calculations were carried out using the SHELXTL program package.  There were 
no systematic absences nor any diffraction symmetry other than the Friedel 
condition.  The centrosymmetric triclinic space group P-1 was assigned and 
later determined to be correct.

The structure was solved by direct methods and refined on F2 by full-matrix 
least-squares techniques.  The analytical scattering factors for neutral atoms 
were used throughout the analysis.  Hydrogen atoms were included using a 
riding model.

Least-squares analysis yielded wR2 = 0.0475 and Goof = 1.019 for 622 variables 
refined against 15844 data (0.73 Å), R1 = 0.0212 for those 14524 data 
with I > 2.0sigma(I).
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0227P)²+1.2964P] 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         15844
_refine_ls_number_parameters     622
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0212
_refine_ls_wR_factor_ref         0.0475
_refine_ls_wR_factor_gt          0.0462
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.007
_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
Th1 Th 0.35675(2) 0.16505(2) 0.74631(2) 0.01062(2) Uani 1 1 d . . . . .
Si1 Si 0.01506(5) 0.11270(5) 0.62839(3) 0.01648(11) Uani 1 1 d . . . . .
Si2 Si 0.18611(5) 0.16548(5) 0.89653(3) 0.01626(11) Uani 1 1 d . . . . .
Si3 Si 0.36932(5) 0.29039(5) 0.58765(3) 0.01749(12) Uani 1 1 d . . . . .
Si4 Si 0.57042(5) 0.45934(4) 0.85693(3) 0.01455(11) Uani 1 1 d . . . . .
Si5 Si 0.43045(5) -0.10939(5) 0.61669(3) 0.01807(12) Uani 1 1 d . . . . .
Si6 Si 0.57458(5) 0.03816(4) 0.88352(3) 0.01549(11) Uani 1 1 d . . . . .
C1 C 0.12227(16) 0.16615(16) 0.70606(9) 0.0151(4) Uani 1 1 d . . . . .
C2 C 0.13939(16) 0.11250(16) 0.75848(9) 0.0143(4) Uani 1 1 d . . . . .
H2A H 0.1030 0.0370 0.7552 0.017 Uiso 1 1 calc R U . . .
C3 C 0.19283(16) 0.18762(16) 0.81759(9) 0.0146(4) Uani 1 1 d . . . . .
C4 C 0.20988(16) 0.28969(16) 0.80108(9) 0.0149(4) Uani 1 1 d . . . . .
H4A H 0.2359 0.3606 0.8323 0.018 Uiso 1 1 calc R U . . .
C5 C 0.16816(16) 0.27763(16) 0.73511(9) 0.0144(4) Uani 1 1 d . . . . .
H5A H 0.1580 0.3388 0.7128 0.017 Uiso 1 1 calc R U . . .
C6 C -0.13013(18) 0.08859(19) 0.64315(11) 0.0264(5) Uani 1 1 d . . . . .
H6A H -0.1275 0.0417 0.6736 0.040 Uiso 1 1 calc R U . . .
H6B H -0.1873 0.0537 0.6030 0.040 Uiso 1 1 calc R U . . .
H6C H -0.1511 0.1578 0.6605 0.040 Uiso 1 1 calc R U . . .
C7 C 0.04023(19) -0.02082(18) 0.58687(11) 0.0242(5) Uani 1 1 d . . . . .
H7A H 0.1091 -0.0104 0.5722 0.036 Uiso 1 1 calc R U . . .
H7B H -0.0260 -0.0523 0.5503 0.036 Uiso 1 1 calc R U . . .
H7C H 0.0508 -0.0696 0.6164 0.036 Uiso 1 1 calc R U . . .
C8 C 0.00633(19) 0.21444(19) 0.57741(10) 0.0254(5) Uani 1 1 d . . . . .
H8A H 0.0768 0.2232 0.5640 0.038 Uiso 1 1 calc R U . . .
H8B H -0.0029 0.2839 0.6017 0.038 Uiso 1 1 calc R U . . .
H8C H -0.0595 0.1897 0.5398 0.038 Uiso 1 1 calc R U . . .
C9 C 0.2780(2) 0.27622(18) 0.96235(10) 0.0277(5) Uani 1 1 d . . . . .
H9A H 0.2579 0.3461 0.9548 0.041 Uiso 1 1 calc R U . . .
H9B H 0.3587 0.2743 0.9639 0.041 Uiso 1 1 calc R U . . .
H9C H 0.2654 0.2664 1.0029 0.041 Uiso 1 1 calc R U . . .
C10 C 0.0324(2) 0.1644(2) 0.89850(12) 0.0302(5) Uani 1 1 d . . . . .
H10A H 0.0121 0.2368 0.8983 0.045 Uiso 1 1 calc R U . . .
H10B H 0.0229 0.1428 0.9372 0.045 Uiso 1 1 calc R U . . .
H10C H -0.0178 0.1130 0.8611 0.045 Uiso 1 1 calc R U . . .
C11 C 0.21575(19) 0.02944(17) 0.91132(10) 0.0215(4) Uani 1 1 d . . . . .
H11A H 0.2960 0.0232 0.9133 0.032 Uiso 1 1 calc R U . . .
H11B H 0.1656 -0.0272 0.8766 0.032 Uiso 1 1 calc R U . . .
H11C H 0.2012 0.0213 0.9517 0.032 Uiso 1 1 calc R U . . .
C12 C 0.43712(16) 0.28737(16) 0.67105(9) 0.0159(4) Uani 1 1 d . . . . .
C13 C 0.43017(16) 0.36287(16) 0.72674(9) 0.0140(4) Uani 1 1 d . . . . .
H13A H 0.3831 0.4227 0.7251 0.017 Uiso 1 1 calc R U . . .
C14 C 0.51675(16) 0.35533(16) 0.78210(9) 0.0150(4) Uani 1 1 d . . . . .
C15 C 0.57786(16) 0.27314(16) 0.75997(9) 0.0149(4) Uani 1 1 d . . . . .
H15A H 0.6505 0.2556 0.7859 0.018 Uiso 1 1 calc R U . . .
C16 C 0.53140(16) 0.23310(16) 0.69438(9) 0.0156(4) Uani 1 1 d . . . . .
H16A H 0.5669 0.1839 0.6669 0.019 Uiso 1 1 calc R U . . .
C17 C 0.4814(2) 0.3366(2) 0.54963(11) 0.0343(6) Uani 1 1 d . . . . .
H17A H 0.5367 0.2858 0.5502 0.051 Uiso 1 1 calc R U . . .
H17B H 0.5213 0.4086 0.5733 0.051 Uiso 1 1 calc R U . . .
H17C H 0.4447 0.3396 0.5055 0.051 Uiso 1 1 calc R U . . .
C18 C 0.29132(19) 0.15723(18) 0.53617(10) 0.0234(5) Uani 1 1 d . . . . .
H18A H 0.3445 0.1045 0.5363 0.035 Uiso 1 1 calc R U . . .
H18B H 0.2600 0.1658 0.4926 0.035 Uiso 1 1 calc R U . . .
H18C H 0.2286 0.1318 0.5527 0.035 Uiso 1 1 calc R U . . .
C19 C 0.2721(2) 0.39517(18) 0.58839(10) 0.0247(5) Uani 1 1 d . . . . .
H19A H 0.2213 0.3819 0.6150 0.037 Uiso 1 1 calc R U . . .
H19B H 0.2260 0.3915 0.5449 0.037 Uiso 1 1 calc R U . . .
H19C H 0.3181 0.4670 0.6057 0.037 Uiso 1 1 calc R U . . .
C20 C 0.68573(19) 0.41468(18) 0.91496(11) 0.0259(5) Uani 1 1 d . . . . .
H20A H 0.6541 0.3500 0.9265 0.039 Uiso 1 1 calc R U . . .
H20B H 0.7160 0.4725 0.9532 0.039 Uiso 1 1 calc R U . . .
H20C H 0.7476 0.3981 0.8956 0.039 Uiso 1 1 calc R U . . .
C21 C 0.45757(18) 0.49815(18) 0.89654(10) 0.0219(4) Uani 1 1 d . . . . .
H21A H 0.4299 0.4376 0.9131 0.033 Uiso 1 1 calc R U . . .
H21B H 0.3937 0.5162 0.8656 0.033 Uiso 1 1 calc R U . . .
H21C H 0.4900 0.5610 0.9317 0.033 Uiso 1 1 calc R U . . .
C22 C 0.63626(19) 0.58383(17) 0.83721(11) 0.0226(5) Uani 1 1 d . . . . .
H22A H 0.5818 0.6026 0.8018 0.034 Uiso 1 1 calc R U . . .
H22B H 0.7063 0.5700 0.8251 0.034 Uiso 1 1 calc R U . . .
H22C H 0.6551 0.6438 0.8745 0.034 Uiso 1 1 calc R U . . .
C23 C 0.40952(17) -0.03914(16) 0.69276(9) 0.0159(4) Uani 1 1 d . . . . .
C24 C 0.50228(16) 0.01299(16) 0.74696(9) 0.0148(4) Uani 1 1 d . . . . .
H24A H 0.5834 0.0285 0.7454 0.018 Uiso 1 1 calc R U . . .
C25 C 0.46925(16) 0.01967(16) 0.80513(9) 0.0152(4) Uani 1 1 d . . . . .
C26 C 0.35099(17) -0.03094(15) 0.78440(10) 0.0150(4) Uani 1 1 d . . . . .
H26A H 0.3059 -0.0517 0.8134 0.018 Uiso 1 1 calc R U . . .
C27 C 0.31629(17) -0.06536(16) 0.71800(10) 0.0158(4) Uani 1 1 d . . . . .
H27A H 0.2416 -0.1110 0.6929 0.019 Uiso 1 1 calc R U . . .
C28 C 0.4893(2) -0.23611(19) 0.63150(12) 0.0285(5) Uani 1 1 d . . . . .
H28A H 0.5582 -0.2175 0.6676 0.043 Uiso 1 1 calc R U . . .
H28B H 0.5088 -0.2722 0.5935 0.043 Uiso 1 1 calc R U . . .
H28C H 0.4316 -0.2846 0.6411 0.043 Uiso 1 1 calc R U . . .
C29 C 0.29410(19) -0.1509(2) 0.55121(11) 0.0296(5) Uani 1 1 d . . . . .
H29A H 0.2685 -0.0868 0.5370 0.044 Uiso 1 1 calc R U . . .
H29B H 0.2352 -0.1866 0.5668 0.044 Uiso 1 1 calc R U . . .
H29C H 0.3071 -0.2010 0.5155 0.044 Uiso 1 1 calc R U . . .
C30 C 0.53966(19) -0.03023(19) 0.59015(10) 0.0248(5) Uani 1 1 d . . . . .
H30A H 0.5091 0.0323 0.5764 0.037 Uiso 1 1 calc R U . . .
H30B H 0.5580 -0.0761 0.5546 0.037 Uiso 1 1 calc R U . . .
H30C H 0.6093 -0.0053 0.6255 0.037 Uiso 1 1 calc R U . . .
C31 C 0.58928(19) -0.10017(18) 0.89939(11) 0.0244(5) Uani 1 1 d . . . . .
H31A H 0.6024 -0.1467 0.8623 0.037 Uiso 1 1 calc R U . . .
H31B H 0.5189 -0.1312 0.9075 0.037 Uiso 1 1 calc R U . . .
H31C H 0.6542 -0.0949 0.9367 0.037 Uiso 1 1 calc R U . . .
C32 C 0.54215(19) 0.11987(19) 0.95411(10) 0.0249(5) Uani 1 1 d . . . . .
H32A H 0.5297 0.1916 0.9466 0.037 Uiso 1 1 calc R U . . .
H32B H 0.6068 0.1272 0.9919 0.037 Uiso 1 1 calc R U . . .
H32C H 0.4730 0.0836 0.9609 0.037 Uiso 1 1 calc R U . . .
C33 C 0.71715(17) 0.10335(17) 0.88024(10) 0.0205(4) Uani 1 1 d . . . . .
H33A H 0.7158 0.1805 0.8816 0.031 Uiso 1 1 calc R U . . .
H33B H 0.7330 0.0692 0.8407 0.031 Uiso 1 1 calc R U . . .
H33C H 0.7772 0.0944 0.9167 0.031 Uiso 1 1 calc R U . . .
Rb1 Rb 0.99123(2) 0.63415(2) 0.76453(2) 0.01763(4) Uani 1 1 d . . . . .
O1 O 0.92297(13) 0.46691(12) 0.82386(7) 0.0231(3) Uani 1 1 d . . . . .
O2 O 0.86744(13) 0.43161(13) 0.68559(7) 0.0246(3) Uani 1 1 d . . . . .
O3 O 0.94319(12) 0.81154(12) 0.85061(7) 0.0212(3) Uani 1 1 d . . . . .
O4 O 0.82960(13) 0.77041(12) 0.71651(7) 0.0223(3) Uani 1 1 d . . . . .
O5 O 1.23282(12) 0.64712(11) 0.82091(7) 0.0184(3) Uani 1 1 d . . . . .
O6 O 1.14868(13) 0.66194(12) 0.68925(7) 0.0228(3) Uani 1 1 d . . . . .
N1 N 1.08175(15) 0.65789(14) 0.90812(8) 0.0188(4) Uani 1 1 d . . . . .
N2 N 0.89958(16) 0.61243(16) 0.62102(9) 0.0256(4) Uani 1 1 d . . . . .
C34 C 1.0194(2) 0.57147(18) 0.92772(11) 0.0248(5) Uani 1 1 d . . . . .
H34A H 0.9445 0.5917 0.9309 0.030 Uiso 1 1 calc R U . . .
H34B H 1.0633 0.5656 0.9706 0.030 Uiso 1 1 calc R U . . .
C35 C 0.9992(2) 0.46275(18) 0.88314(11) 0.0254(5) Uani 1 1 d . . . . .
H35A H 1.0728 0.4438 0.8767 0.030 Uiso 1 1 calc R U . . .
H35B H 0.9655 0.4068 0.9016 0.030 Uiso 1 1 calc R U . . .
C36 C 0.89099(19) 0.36345(17) 0.78065(11) 0.0254(5) Uani 1 1 d . . . . .
H36A H 0.8548 0.3105 0.8000 0.031 Uiso 1 1 calc R U . . .
H36B H 0.9598 0.3372 0.7711 0.031 Uiso 1 1 calc R U . . .
C37 C 0.80857(19) 0.37465(18) 0.72069(12) 0.0277(5) Uani 1 1 d . . . . .
H37A H 0.7720 0.3022 0.6945 0.033 Uiso 1 1 calc R U . . .
H37B H 0.7477 0.4143 0.7312 0.033 Uiso 1 1 calc R U . . .
C38 C 0.7917(2) 0.4396(2) 0.62694(12) 0.0332(6) Uani 1 1 d . . . . .
H38A H 0.7294 0.4792 0.6354 0.040 Uiso 1 1 calc R U . . .
H38B H 0.7567 0.3664 0.6013 0.040 Uiso 1 1 calc R U . . .
C39 C 0.8561(2) 0.4976(2) 0.59099(11) 0.0329(6) Uani 1 1 d . . . . .
H39A H 0.9218 0.4604 0.5860 0.040 Uiso 1 1 calc R U . . .
H39B H 0.8053 0.4928 0.5479 0.040 Uiso 1 1 calc R U . . .
C40 C 1.06560(19) 0.76454(18) 0.94059(10) 0.0233(5) Uani 1 1 d . . . . .
H40A H 1.1267 0.8197 0.9383 0.028 Uiso 1 1 calc R U . . .
H40B H 1.0745 0.7644 0.9861 0.028 Uiso 1 1 calc R U . . .
C41 C 0.9506(2) 0.79658(19) 0.91319(10) 0.0242(5) Uani 1 1 d . . . . .
H41A H 0.8884 0.7395 0.9120 0.029 Uiso 1 1 calc R U . . .
H41B H 0.9419 0.8644 0.9403 0.029 Uiso 1 1 calc R U . . .
C42 C 0.83818(19) 0.84787(18) 0.82408(11) 0.0241(5) Uani 1 1 d . . . . .
H42A H 0.8304 0.9145 0.8526 0.029 Uiso 1 1 calc R U . . .
H42B H 0.7725 0.7919 0.8196 0.029 Uiso 1 1 calc R U . . .
C43 C 0.8382(2) 0.87004(18) 0.75991(11) 0.0246(5) Uani 1 1 d . . . . .
H43A H 0.7726 0.9072 0.7444 0.030 Uiso 1 1 calc R U . . .
H43B H 0.9098 0.9176 0.7633 0.030 Uiso 1 1 calc R U . . .
C44 C 0.8281(2) 0.78580(19) 0.65426(11) 0.0271(5) Uani 1 1 d . . . . .
H44A H 0.9027 0.8254 0.6552 0.032 Uiso 1 1 calc R U . . .
H44B H 0.7675 0.8289 0.6397 0.032 Uiso 1 1 calc R U . . .
C45 C 0.8052(2) 0.6770(2) 0.60938(11) 0.0306(5) Uani 1 1 d . . . . .
H45A H 0.7349 0.6354 0.6129 0.037 Uiso 1 1 calc R U . . .
H45B H 0.7903 0.6878 0.5653 0.037 Uiso 1 1 calc R U . . .
C46 C 1.20545(18) 0.65014(18) 0.92361(10) 0.0216(4) Uani 1 1 d . . . . .
H46A H 1.2147 0.5729 0.9162 0.026 Uiso 1 1 calc R U . . .
H46B H 1.2406 0.6822 0.9694 0.026 Uiso 1 1 calc R U . . .
C47 C 1.26898(18) 0.70580(17) 0.88548(10) 0.0200(4) Uani 1 1 d . . . . .
H47A H 1.2527 0.7808 0.8879 0.024 Uiso 1 1 calc R U . . .
H47B H 1.3525 0.7085 0.9028 0.024 Uiso 1 1 calc R U . . .
C48 C 1.30246(18) 0.68522(18) 0.78415(11) 0.0235(5) Uani 1 1 d . . . . .
H48A H 1.3820 0.6720 0.8003 0.028 Uiso 1 1 calc R U . . .
H48B H 1.3037 0.7639 0.7878 0.028 Uiso 1 1 calc R U . . .
C49 C 1.25476(19) 0.6273(2) 0.71602(11) 0.0267(5) Uani 1 1 d . . . . .
H49A H 1.3101 0.6427 0.6918 0.032 Uiso 1 1 calc R U . . .
H49B H 1.2420 0.5484 0.7132 0.032 Uiso 1 1 calc R U . . .
C50 C 1.1056(2) 0.6148(2) 0.62312(11) 0.0297(5) Uani 1 1 d . . . . .
H50A H 1.0936 0.5350 0.6165 0.036 Uiso 1 1 calc R U . . .
H50B H 1.1618 0.6359 0.6005 0.036 Uiso 1 1 calc R U . . .
C51 C 0.9934(2) 0.6530(2) 0.59694(11) 0.0304(5) Uani 1 1 d . . . . .
H51A H 1.0052 0.7330 0.6078 0.036 Uiso 1 1 calc R U . . .
H51B H 0.9705 0.6297 0.5500 0.036 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 Cnt1 2.536 . ?
Th1 Cnt2 2.509 . ?
Th1 Cnt3 2.522 . ?
Th1 C13 2.739(2) . ?
Th1 C25 2.7453(19) . ?
Th1 C24 2.7556(19) . ?
Th1 C2 2.7607(19) . ?
Th1 C12 2.770(2) . ?
Th1 C1 2.7774(19) . ?
Th1 C26 2.7825(19) . ?
Th1 C16 2.8029(19) . ?
Th1 C14 2.8087(19) . ?
Th1 C5 2.8139(19) . ?
Th1 C15 2.8208(19) . ?
Th1 C3 2.8502(19) . ?
Th1 C27 2.853(2) . ?
Th1 C4 2.8567(19) . ?
Th1 C23 2.860(2) . ?
Si1 C1 1.848(2) . ?
Si1 C8 1.868(2) . ?
Si1 C7 1.873(2) . ?
Si1 C6 1.886(2) . ?
Si2 C3 1.849(2) . ?
Si2 C9 1.868(2) . ?
Si2 C11 1.877(2) . ?
Si2 C10 1.885(2) . ?
Si3 C12 1.842(2) . ?
Si3 C19 1.873(2) . ?
Si3 C18 1.874(2) . ?
Si3 C17 1.880(2) . ?
Si4 C14 1.850(2) . ?
Si4 C20 1.869(2) . ?
Si4 C21 1.870(2) . ?
Si4 C22 1.880(2) . ?
Si5 C23 1.852(2) . ?
Si5 C30 1.867(2) . ?
Si5 C29 1.870(2) . ?
Si5 C28 1.882(2) . ?
Si6 C25 1.848(2) . ?
Si6 C32 1.869(2) . ?
Si6 C33 1.875(2) . ?
Si6 C31 1.878(2) . ?
C1 C5 1.439(3) . ?
C1 C2 1.440(3) . ?
C2 C3 1.432(3) . ?
C3 C4 1.426(3) . ?
C4 C5 1.401(3) . ?
C12 C16 1.437(3) . ?
C12 C13 1.447(3) . ?
C13 C14 1.434(3) . ?
C14 C15 1.430(3) . ?
C15 C16 1.401(3) . ?
C23 C27 1.426(3) . ?
C23 C24 1.431(3) . ?
C24 C25 1.439(3) . ?
C25 C26 1.443(3) . ?
C26 C27 1.401(3) . ?
Rb1 O1 2.8662(15) . ?
Rb1 O2 2.8717(15) . ?
Rb1 O5 2.8743(14) . ?
Rb1 O6 2.8822(15) . ?
Rb1 O3 2.8890(15) . ?
Rb1 O4 2.8918(15) . ?
Rb1 N1 3.0535(17) . ?
Rb1 N2 3.0564(19) . ?
O1 C35 1.424(3) . ?
O1 C36 1.434(3) . ?
O2 C38 1.425(3) . ?
O2 C37 1.428(3) . ?
O3 C41 1.421(3) . ?
O3 C42 1.430(3) . ?
O4 C43 1.423(3) . ?
O4 C44 1.430(3) . ?
O5 C47 1.427(2) . ?
O5 C48 1.428(2) . ?
O6 C50 1.423(3) . ?
O6 C49 1.432(3) . ?
N1 C34 1.469(3) . ?
N1 C40 1.473(3) . ?
N1 C46 1.479(3) . ?
N2 C51 1.468(3) . ?
N2 C39 1.475(3) . ?
N2 C45 1.480(3) . ?
C34 C35 1.505(3) . ?
C36 C37 1.496(3) . ?
C38 C39 1.490(4) . ?
C40 C41 1.511(3) . ?
C42 C43 1.506(3) . ?
C44 C45 1.506(3) . ?
C46 C47 1.505(3) . ?
C48 C49 1.497(3) . ?
C50 C51 1.514(3) . ?

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
Cnt1 Th1 Cnt2 122.7 . . ?
Cnt1 Th1 Cnt3 119.7 . . ?
Cnt2 Th1 Cnt3 117.6 . . ?
C13 Th1 C25 132.68(6) . . ?
C13 Th1 C24 118.07(6) . . ?
C25 Th1 C24 30.32(6) . . ?
C13 Th1 C2 121.78(6) . . ?
C25 Th1 C2 100.74(6) . . ?
C24 Th1 C2 120.05(6) . . ?
C13 Th1 C12 30.46(6) . . ?
C25 Th1 C12 125.95(6) . . ?
C24 Th1 C12 99.49(6) . . ?
C2 Th1 C12 131.61(6) . . ?
C13 Th1 C1 98.38(6) . . ?
C25 Th1 C1 128.26(6) . . ?
C24 Th1 C1 136.88(6) . . ?
C2 Th1 C1 30.13(6) . . ?
C12 Th1 C1 101.64(6) . . ?
C13 Th1 C26 162.92(6) . . ?
C25 Th1 C26 30.24(6) . . ?
C24 Th1 C26 48.36(6) . . ?
C2 Th1 C26 73.21(6) . . ?
C12 Th1 C26 145.89(6) . . ?
C1 Th1 C26 98.43(6) . . ?
C13 Th1 C16 48.53(6) . . ?
C25 Th1 C16 96.17(6) . . ?
C24 Th1 C16 71.67(6) . . ?
C2 Th1 C16 159.86(6) . . ?
C12 Th1 C16 29.87(6) . . ?
C1 Th1 C16 129.99(6) . . ?
C26 Th1 C16 120.00(6) . . ?
C13 Th1 C14 29.92(6) . . ?
C25 Th1 C14 104.82(6) . . ?
C24 Th1 C14 100.12(6) . . ?
C2 Th1 C14 134.53(6) . . ?
C12 Th1 C14 50.36(6) . . ?
C1 Th1 C14 122.26(6) . . ?
C26 Th1 C14 134.01(6) . . ?
C16 Th1 C14 48.79(6) . . ?
C13 Th1 C5 73.75(6) . . ?
C25 Th1 C5 145.41(6) . . ?
C24 Th1 C5 166.59(6) . . ?
C2 Th1 C5 48.14(6) . . ?
C12 Th1 C5 88.29(6) . . ?
C1 Th1 C5 29.82(6) . . ?
C26 Th1 C5 121.20(6) . . ?
C16 Th1 C5 117.63(6) . . ?
C14 Th1 C5 93.26(6) . . ?
C13 Th1 C15 48.20(6) . . ?
C25 Th1 C15 85.26(6) . . ?
C24 Th1 C15 72.33(6) . . ?
C2 Th1 C15 163.26(6) . . ?
C12 Th1 C15 49.05(6) . . ?
C1 Th1 C15 146.42(6) . . ?
C26 Th1 C15 115.13(6) . . ?
C16 Th1 C15 28.86(6) . . ?
C14 Th1 C15 29.42(6) . . ?
C5 Th1 C15 120.65(6) . . ?
C13 Th1 C3 109.19(6) . . ?
C25 Th1 C3 97.55(6) . . ?
C24 Th1 C3 126.30(6) . . ?
C2 Th1 C3 29.52(5) . . ?
C12 Th1 C3 133.89(6) . . ?
C1 Th1 C3 49.73(6) . . ?
C26 Th1 C3 79.79(6) . . ?
C16 Th1 C3 156.80(6) . . ?
C14 Th1 C3 109.28(6) . . ?
C5 Th1 C3 48.17(6) . . ?
C15 Th1 C3 134.68(6) . . ?
C13 Th1 C27 154.35(6) . . ?
C25 Th1 C27 49.12(6) . . ?
C24 Th1 C27 47.64(6) . . ?
C2 Th1 C27 75.44(6) . . ?
C12 Th1 C27 124.05(6) . . ?
C1 Th1 C27 89.64(6) . . ?
C26 Th1 C27 28.76(6) . . ?
C16 Th1 C27 108.51(6) . . ?
C14 Th1 C27 147.75(6) . . ?
C5 Th1 C27 118.97(6) . . ?
C15 Th1 C27 119.18(6) . . ?
C3 Th1 C27 94.61(6) . . ?
C13 Th1 C4 80.63(6) . . ?
C25 Th1 C4 122.02(6) . . ?
C24 Th1 C4 152.34(6) . . ?
C2 Th1 C4 47.63(6) . . ?
C12 Th1 C4 105.39(6) . . ?
C1 Th1 C4 48.65(6) . . ?
C26 Th1 C4 108.58(6) . . ?
C16 Th1 C4 129.09(6) . . ?
C14 Th1 C4 86.90(6) . . ?
C5 Th1 C4 28.60(6) . . ?
C15 Th1 C4 116.04(6) . . ?
C3 Th1 C4 28.93(6) . . ?
C27 Th1 C4 121.70(6) . . ?
C13 Th1 C23 127.02(6) . . ?
C25 Th1 C23 50.02(6) . . ?
C24 Th1 C23 29.44(5) . . ?
C2 Th1 C23 103.04(6) . . ?
C12 Th1 C23 98.57(6) . . ?
C1 Th1 C23 109.80(6) . . ?
C26 Th1 C23 48.32(6) . . ?
C16 Th1 C23 79.64(6) . . ?
C14 Th1 C23 122.22(6) . . ?
C5 Th1 C23 138.83(6) . . ?
C15 Th1 C23 92.81(6) . . ?
C3 Th1 C23 123.39(6) . . ?
C27 Th1 C23 28.91(5) . . ?
C4 Th1 C23 150.35(6) . . ?
C1 Si1 C8 110.90(10) . . ?
C1 Si1 C7 112.46(10) . . ?
C8 Si1 C7 112.23(11) . . ?
C1 Si1 C6 108.11(10) . . ?
C8 Si1 C6 106.35(11) . . ?
C7 Si1 C6 106.42(10) . . ?
C3 Si2 C9 111.74(10) . . ?
C3 Si2 C11 114.91(9) . . ?
C9 Si2 C11 111.04(10) . . ?
C3 Si2 C10 106.88(10) . . ?
C9 Si2 C10 108.62(12) . . ?
C11 Si2 C10 103.03(11) . . ?
C12 Si3 C19 107.34(10) . . ?
C12 Si3 C18 114.96(10) . . ?
C19 Si3 C18 111.38(10) . . ?
C12 Si3 C17 109.78(10) . . ?
C19 Si3 C17 106.66(12) . . ?
C18 Si3 C17 106.43(11) . . ?
C14 Si4 C20 110.80(10) . . ?
C14 Si4 C21 114.44(9) . . ?
C20 Si4 C21 108.68(11) . . ?
C14 Si4 C22 107.51(9) . . ?
C20 Si4 C22 107.34(11) . . ?
C21 Si4 C22 107.80(10) . . ?
C23 Si5 C30 112.94(10) . . ?
C23 Si5 C29 113.14(10) . . ?
C30 Si5 C29 110.06(11) . . ?
C23 Si5 C28 106.83(10) . . ?
C30 Si5 C28 105.97(11) . . ?
C29 Si5 C28 107.44(11) . . ?
C25 Si6 C32 117.87(10) . . ?
C25 Si6 C33 109.48(10) . . ?
C32 Si6 C33 106.61(10) . . ?
C25 Si6 C31 106.99(10) . . ?
C32 Si6 C31 107.11(11) . . ?
C33 Si6 C31 108.47(10) . . ?
C5 C1 C2 104.38(17) . . ?
C5 C1 Si1 127.10(15) . . ?
C2 C1 Si1 124.23(15) . . ?
C5 C1 Th1 76.50(11) . . ?
C2 C1 Th1 74.29(10) . . ?
Si1 C1 Th1 132.21(9) . . ?
C3 C2 C1 111.03(17) . . ?
C3 C2 Th1 78.71(11) . . ?
C1 C2 Th1 75.58(11) . . ?
C4 C3 C2 105.17(17) . . ?
C4 C3 Si2 126.10(15) . . ?
C2 C3 Si2 124.74(15) . . ?
C4 C3 Th1 75.79(11) . . ?
C2 C3 Th1 71.77(10) . . ?
Si2 C3 Th1 134.76(9) . . ?
C5 C4 C3 109.74(17) . . ?
C5 C4 Th1 74.01(11) . . ?
C3 C4 Th1 75.28(11) . . ?
C4 C5 C1 109.69(17) . . ?
C4 C5 Th1 77.40(11) . . ?
C1 C5 Th1 73.69(11) . . ?
C16 C12 C13 104.37(16) . . ?
C16 C12 Si3 127.27(15) . . ?
C13 C12 Si3 126.14(15) . . ?
C16 C12 Th1 76.32(11) . . ?
C13 C12 Th1 73.56(11) . . ?
Si3 C12 Th1 127.91(9) . . ?
C14 C13 C12 110.98(17) . . ?
C14 C13 Th1 77.75(11) . . ?
C12 C13 Th1 75.98(11) . . ?
C15 C14 C13 104.98(17) . . ?
C15 C14 Si4 125.52(15) . . ?
C13 C14 Si4 126.21(15) . . ?
C15 C14 Th1 75.76(11) . . ?
C13 C14 Th1 72.34(11) . . ?
Si4 C14 Th1 132.60(9) . . ?
C16 C15 C14 109.90(17) . . ?
C16 C15 Th1 74.86(11) . . ?
C14 C15 Th1 74.82(11) . . ?
C15 C16 C12 109.77(17) . . ?
C15 C16 Th1 76.28(11) . . ?
C12 C16 Th1 73.82(11) . . ?
C27 C23 C24 105.04(17) . . ?
C27 C23 Si5 126.28(15) . . ?
C24 C23 Si5 123.24(14) . . ?
C27 C23 Th1 75.26(11) . . ?
C24 C23 Th1 71.24(11) . . ?
Si5 C23 Th1 138.55(10) . . ?
C23 C24 C25 111.52(17) . . ?
C23 C24 Th1 79.32(11) . . ?
C25 C24 Th1 74.44(11) . . ?
C24 C25 C26 103.87(17) . . ?
C24 C25 Si6 122.62(14) . . ?
C26 C25 Si6 129.28(15) . . ?
C24 C25 Th1 75.24(11) . . ?
C26 C25 Th1 76.30(11) . . ?
Si6 C25 Th1 131.11(9) . . ?
C27 C26 C25 109.94(17) . . ?
C27 C26 Th1 78.40(11) . . ?
C25 C26 Th1 73.45(11) . . ?
C26 C27 C23 109.63(17) . . ?
C26 C27 Th1 72.84(11) . . ?
C23 C27 Th1 75.83(11) . . ?
O1 Rb1 O2 61.10(4) . . ?
O1 Rb1 O5 95.33(4) . . ?
O2 Rb1 O5 117.99(4) . . ?
O1 Rb1 O6 135.12(4) . . ?
O2 Rb1 O6 95.55(4) . . ?
O5 Rb1 O6 60.48(4) . . ?
O1 Rb1 O3 96.57(4) . . ?
O2 Rb1 O3 136.43(4) . . ?
O5 Rb1 O3 99.82(4) . . ?
O6 Rb1 O3 122.98(4) . . ?
O1 Rb1 O4 120.16(4) . . ?
O2 Rb1 O4 97.57(4) . . ?
O5 Rb1 O4 139.35(4) . . ?
O6 Rb1 O4 99.32(4) . . ?
O3 Rb1 O4 59.79(4) . . ?
O1 Rb1 N1 59.84(5) . . ?
O2 Rb1 N1 120.20(5) . . ?
O5 Rb1 N1 60.40(4) . . ?
O6 Rb1 N1 120.02(5) . . ?
O3 Rb1 N1 59.96(4) . . ?
O4 Rb1 N1 119.09(4) . . ?
O1 Rb1 N2 120.45(5) . . ?
O2 Rb1 N2 60.17(5) . . ?
O5 Rb1 N2 119.91(5) . . ?
O6 Rb1 N2 60.19(5) . . ?
O3 Rb1 N2 119.48(5) . . ?
O4 Rb1 N2 60.36(5) . . ?
N1 Rb1 N2 179.43(5) . . ?
C35 O1 C36 112.31(17) . . ?
C35 O1 Rb1 115.76(12) . . ?
C36 O1 Rb1 112.11(12) . . ?
C38 O2 C37 111.11(17) . . ?
C38 O2 Rb1 114.71(13) . . ?
C37 O2 Rb1 110.12(12) . . ?
C41 O3 C42 111.21(16) . . ?
C41 O3 Rb1 115.91(12) . . ?
C42 O3 Rb1 112.69(12) . . ?
C43 O4 C44 111.87(17) . . ?
C43 O4 Rb1 113.56(12) . . ?
C44 O4 Rb1 114.19(12) . . ?
C47 O5 C48 111.66(16) . . ?
C47 O5 Rb1 112.71(11) . . ?
C48 O5 Rb1 113.69(11) . . ?
C50 O6 C49 111.15(17) . . ?
C50 O6 Rb1 115.59(13) . . ?
C49 O6 Rb1 110.58(12) . . ?
C34 N1 C40 110.42(17) . . ?
C34 N1 C46 110.20(17) . . ?
C40 N1 C46 109.25(17) . . ?
C34 N1 Rb1 109.23(12) . . ?
C40 N1 Rb1 109.09(12) . . ?
C46 N1 Rb1 108.61(12) . . ?
C51 N2 C39 110.90(19) . . ?
C51 N2 C45 110.51(19) . . ?
C39 N2 C45 109.86(19) . . ?
C51 N2 Rb1 108.43(13) . . ?
C39 N2 Rb1 108.67(13) . . ?
C45 N2 Rb1 108.40(13) . . ?
N1 C34 C35 113.95(18) . . ?
O1 C35 C34 108.94(18) . . ?
O1 C35 Rb1 44.03(9) . . ?
C34 C35 Rb1 81.67(12) . . ?
O1 C36 C37 108.68(18) . . ?
O1 C36 Rb1 46.58(9) . . ?
C37 C36 Rb1 76.80(12) . . ?
O2 C37 C36 109.94(17) . . ?
O2 C37 Rb1 48.15(9) . . ?
C36 C37 Rb1 79.47(12) . . ?
O2 C38 C39 109.77(19) . . ?
O2 C38 Rb1 44.81(10) . . ?
C39 C38 Rb1 82.10(13) . . ?
N2 C39 C38 114.5(2) . . ?
N1 C40 C41 114.17(18) . . ?
O3 C41 C40 109.26(17) . . ?
O3 C41 Rb1 44.07(9) . . ?
C40 C41 Rb1 80.80(11) . . ?
O3 C42 C43 109.13(17) . . ?
O3 C42 Rb1 46.33(9) . . ?
C43 C42 Rb1 78.73(12) . . ?
O4 C43 C42 109.05(18) . . ?
O4 C43 Rb1 45.79(9) . . ?
C42 C43 Rb1 77.73(12) . . ?
O4 C44 C45 108.91(19) . . ?
O4 C44 Rb1 45.25(9) . . ?
C45 C44 Rb1 81.38(12) . . ?
N2 C45 C44 114.33(19) . . ?
N1 C46 C47 113.85(17) . . ?
O5 C47 C46 108.76(16) . . ?
O5 C47 Rb1 46.26(9) . . ?
C46 C47 Rb1 83.05(11) . . ?
O5 C48 C49 109.25(18) . . ?
O5 C48 Rb1 45.54(9) . . ?
C49 C48 Rb1 76.49(12) . . ?
O6 C49 C48 109.76(18) . . ?
O6 C49 Rb1 47.82(9) . . ?
C48 C49 Rb1 79.96(12) . . ?
O6 C50 C51 109.36(18) . . ?
O6 C50 Rb1 44.25(10) . . ?
C51 C50 Rb1 80.64(12) . . ?
N2 C51 C50 113.90(19) . . ?

_refine_diff_density_max         1.117
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.078



