# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

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

data_complex_Na1
_database_code_depnum_ccdc_archive 'CCDC 1911146'
loop_
_audit_author_name
_audit_author_address
'Guang Wu'
;UCSB
United States of America
;
_audit_update_record             
;
2019-04-18 deposited with the CCDC.	2019-06-04 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            'C52 H142 N7 Na O7 Si12 Th2'
_chemical_formula_weight         1801.87

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'
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'
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'
H H 0.0000 0.0000 '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                   12.391(14)
_cell_length_b                   23.18(2)
_cell_length_c                   29.92(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.96(3)
_cell_angle_gamma                90
_cell_volume                     8593(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    674
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      19.8

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_F_000             3672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    3.672
_shelx_estimated_absorpt_T_min   0.527
_shelx_estimated_absorpt_T_max   0.838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5196
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31666
_diffrn_reflns_av_unetI/netI     0.2616
_diffrn_reflns_av_R_equivalents  0.1747
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.111
_diffrn_reflns_theta_max         24.108
_diffrn_reflns_theta_full        24.108
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             13515
_reflns_number_gt                6493
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0218P)²+321.6902P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13515
_refine_ls_number_parameters     360
_refine_ls_number_restraints     787
_refine_ls_R_factor_all          0.2320
_refine_ls_R_factor_gt           0.1190
_refine_ls_wR_factor_ref         0.2259
_refine_ls_wR_factor_gt          0.1927
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.005
_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
C1 C 0.9234(11) 0.9262(10) 0.7413(9) 0.0337(12) Uani 1 1 d D . . . .
H1A H 0.9162 0.9102 0.7714 0.050 Uiso 1 1 calc R U . . .
H1B H 0.9697 0.9604 0.7425 0.050 Uiso 1 1 calc R U . . .
H1C H 0.9556 0.8972 0.7218 0.050 Uiso 1 1 calc R U . . .
C2 C 0.8092(19) 0.9944(9) 0.6699(6) 0.0337(12) Uani 1 1 d D . . . .
H2A H 0.8285 0.9710 0.6440 0.050 Uiso 1 1 calc R U . . .
H2B H 0.8678 1.0215 0.6769 0.050 Uiso 1 1 calc R U . . .
H2C H 0.7429 1.0161 0.6631 0.050 Uiso 1 1 calc R U . . .
C3 C 0.7242(18) 0.9954(9) 0.7605(7) 0.0337(12) Uani 1 1 d D . . . .
H3A H 0.6515 1.0061 0.7502 0.050 Uiso 1 1 calc R U . . .
H3B H 0.7684 1.0302 0.7641 0.050 Uiso 1 1 calc R U . . .
H3C H 0.7199 0.9754 0.7893 0.050 Uiso 1 1 calc R U . . .
C4 C 0.5866(18) 0.7840(6) 0.7276(9) 0.0337(12) Uani 1 1 d D . . . .
H4A H 0.5466 0.7892 0.6993 0.050 Uiso 1 1 calc R U . . .
H4B H 0.5384 0.7681 0.7501 0.050 Uiso 1 1 calc R U . . .
H4C H 0.6469 0.7574 0.7230 0.050 Uiso 1 1 calc R U . . .
C5 C 0.7196(16) 0.8444(11) 0.7998(5) 0.0337(12) Uani 1 1 d D . . . .
H5A H 0.7793 0.8177 0.7943 0.050 Uiso 1 1 calc R U . . .
H5B H 0.6730 0.8283 0.8228 0.050 Uiso 1 1 calc R U . . .
H5C H 0.7486 0.8815 0.8100 0.050 Uiso 1 1 calc R U . . .
C6 C 0.5181(14) 0.8967(9) 0.7639(9) 0.0337(12) Uani 1 1 d D . . . .
H6A H 0.4723 0.9041 0.7375 0.050 Uiso 1 1 calc R U . . .
H6B H 0.5407 0.9335 0.7772 0.050 Uiso 1 1 calc R U . . .
H6C H 0.4774 0.8744 0.7858 0.050 Uiso 1 1 calc R U . . .
C7 C 0.994(2) 0.8193(8) 0.6419(7) 0.0337(12) Uani 1 1 d D . . . .
H7A H 0.9490 0.8281 0.6676 0.050 Uiso 1 1 calc R U . . .
H7B H 1.0695 0.8160 0.6516 0.050 Uiso 1 1 calc R U . . .
H7C H 0.9703 0.7828 0.6284 0.050 Uiso 1 1 calc R U . . .
C8 C 1.0558(18) 0.8615(10) 0.5481(6) 0.0337(12) Uani 1 1 d D . . . .
H8A H 1.0148 0.8336 0.5300 0.050 Uiso 1 1 calc R U . . .
H8B H 1.1264 0.8452 0.5562 0.050 Uiso 1 1 calc R U . . .
H8C H 1.0658 0.8970 0.5308 0.050 Uiso 1 1 calc R U . . .
C9 C 1.0545(18) 0.9396(8) 0.6264(8) 0.0337(12) Uani 1 1 d D . . . .
H9A H 1.0535 0.9728 0.6061 0.050 Uiso 1 1 calc R U . . .
H9B H 1.1294 0.9281 0.6327 0.050 Uiso 1 1 calc R U . . .
H9C H 1.0196 0.9501 0.6544 0.050 Uiso 1 1 calc R U . . .
C10 C 0.817(2) 0.9036(10) 0.4898(5) 0.0337(12) Uani 1 1 d D . . . .
H10A H 0.8907 0.8925 0.4827 0.050 Uiso 1 1 calc R U . . .
H10B H 0.7893 0.9308 0.4672 0.050 Uiso 1 1 calc R U . . .
H10C H 0.7707 0.8692 0.4899 0.050 Uiso 1 1 calc R U . . .
C11 C 0.9056(16) 1.0027(7) 0.5454(9) 0.0337(12) Uani 1 1 d D . . . .
H11A H 0.8753 1.0321 0.5253 0.050 Uiso 1 1 calc R U . . .
H11B H 0.9770 0.9912 0.5350 0.050 Uiso 1 1 calc R U . . .
H11C H 0.9124 1.0185 0.5757 0.050 Uiso 1 1 calc R U . . .
C12 C 0.6779(11) 0.9705(10) 0.5527(9) 0.0337(12) Uani 1 1 d D . . . .
H12A H 0.6446 0.9772 0.5232 0.050 Uiso 1 1 calc R U . . .
H12B H 0.6843 1.0073 0.5687 0.050 Uiso 1 1 calc R U . . .
H12C H 0.6329 0.9440 0.5698 0.050 Uiso 1 1 calc R U . . .
C13 C 0.3734(11) 0.7879(9) 0.5507(9) 0.0337(12) Uani 1 1 d D . . . .
H13A H 0.3162 0.8171 0.5507 0.050 Uiso 1 1 calc R U . . .
H13B H 0.3693 0.7646 0.5779 0.050 Uiso 1 1 calc R U . . .
H13C H 0.3642 0.7629 0.5245 0.050 Uiso 1 1 calc R U . . .
C14 C 0.6138(15) 0.7700(8) 0.5364(9) 0.0337(12) Uani 1 1 d D . . . .
H14A H 0.6847 0.7887 0.5371 0.050 Uiso 1 1 calc R U . . .
H14B H 0.6002 0.7534 0.5067 0.050 Uiso 1 1 calc R U . . .
H14C H 0.6125 0.7393 0.5589 0.050 Uiso 1 1 calc R U . . .
C15 C 0.503(2) 0.8710(9) 0.4980(6) 0.0337(12) Uani 1 1 d D . . . .
H15A H 0.4640 0.9066 0.5045 0.050 Uiso 1 1 calc R U . . .
H15B H 0.4669 0.8504 0.4734 0.050 Uiso 1 1 calc R U . . .
H15C H 0.5773 0.8805 0.4893 0.050 Uiso 1 1 calc R U . . .
C16 C 0.5043(18) 0.9664(8) 0.6521(8) 0.0337(12) Uani 1 1 d D . . . .
H16A H 0.5467 0.9503 0.6771 0.050 Uiso 1 1 calc R U . . .
H16B H 0.4467 0.9908 0.6638 0.050 Uiso 1 1 calc R U . . .
H16C H 0.5513 0.9896 0.6332 0.050 Uiso 1 1 calc R U . . .
C17 C 0.3495(16) 0.8671(9) 0.6556(8) 0.0337(12) Uani 1 1 d D . . . .
H17A H 0.2948 0.8471 0.6374 0.050 Uiso 1 1 calc R U . . .
H17B H 0.3140 0.8947 0.6754 0.050 Uiso 1 1 calc R U . . .
H17C H 0.3900 0.8389 0.6736 0.050 Uiso 1 1 calc R U . . .
C18 C 0.3579(17) 0.9439(10) 0.5755(7) 0.0337(12) Uani 1 1 d D . . . .
H18A H 0.4042 0.9631 0.5538 0.050 Uiso 1 1 calc R U . . .
H18B H 0.3125 0.9726 0.5901 0.050 Uiso 1 1 calc R U . . .
H18C H 0.3121 0.9155 0.5601 0.050 Uiso 1 1 calc R U . . .
C19 C 0.9918(18) 0.5467(8) 0.6735(8) 0.0337(12) Uani 1 1 d D . . . .
H19A H 0.9686 0.5653 0.7012 0.050 Uiso 1 1 calc R U . . .
H19B H 1.0459 0.5171 0.6807 0.050 Uiso 1 1 calc R U . . .
H19C H 0.9294 0.5287 0.6586 0.050 Uiso 1 1 calc R U . . .
C20 C 1.1371(17) 0.5577(9) 0.5982(7) 0.0337(12) Uani 1 1 d D . . . .
H20A H 1.0920 0.5411 0.5743 0.050 Uiso 1 1 calc R U . . .
H20B H 1.1714 0.5265 0.6154 0.050 Uiso 1 1 calc R U . . .
H20C H 1.1929 0.5822 0.5852 0.050 Uiso 1 1 calc R U . . .
C21 C 1.1487(16) 0.6463(9) 0.6694(8) 0.0337(12) Uani 1 1 d D . . . .
H21A H 1.1791 0.6765 0.6504 0.050 Uiso 1 1 calc R U . . .
H21B H 1.2070 0.6216 0.6810 0.050 Uiso 1 1 calc R U . . .
H21C H 1.1111 0.6642 0.6944 0.050 Uiso 1 1 calc R U . . .
C22 C 0.994(2) 0.6183(9) 0.5113(6) 0.0337(12) Uani 1 1 d D . . . .
H22A H 1.0668 0.6012 0.5113 0.050 Uiso 1 1 calc R U . . .
H22B H 0.9803 0.6377 0.4827 0.050 Uiso 1 1 calc R U . . .
H22C H 0.9407 0.5878 0.5156 0.050 Uiso 1 1 calc R U . . .
C23 C 0.8784(15) 0.7233(9) 0.5388(9) 0.0337(12) Uani 1 1 d D . . . .
H23A H 0.8077 0.7045 0.5403 0.050 Uiso 1 1 calc R U . . .
H23B H 0.8918 0.7352 0.5079 0.050 Uiso 1 1 calc R U . . .
H23C H 0.8794 0.7574 0.5582 0.050 Uiso 1 1 calc R U . . .
C24 C 1.1177(12) 0.7105(9) 0.5593(9) 0.0337(12) Uani 1 1 d D . . . .
H24A H 1.1146 0.7421 0.5810 0.050 Uiso 1 1 calc R U . . .
H24B H 1.1327 0.7261 0.5297 0.050 Uiso 1 1 calc R U . . .
H24C H 1.1751 0.6835 0.5682 0.050 Uiso 1 1 calc R U . . .
C25 C 0.9716(13) 0.6300(10) 0.7805(9) 0.0337(12) Uani 1 1 d D . . . .
H25A H 0.9492 0.5940 0.7949 0.050 Uiso 1 1 calc R U . . .
H25B H 1.0079 0.6548 0.8026 0.050 Uiso 1 1 calc R U . . .
H25C H 1.0213 0.6211 0.7563 0.050 Uiso 1 1 calc R U . . .
C26 C 0.7692(18) 0.6870(10) 0.8068(6) 0.0337(12) Uani 1 1 d D . . . .
H26A H 0.7304 0.7232 0.8011 0.050 Uiso 1 1 calc R U . . .
H26B H 0.8172 0.6918 0.8329 0.050 Uiso 1 1 calc R U . . .
H26C H 0.7172 0.6562 0.8126 0.050 Uiso 1 1 calc R U . . .
C27 C 0.9057(18) 0.7347(7) 0.7315(8) 0.0337(12) Uani 1 1 d D . . . .
H27A H 0.8474 0.7627 0.7269 0.050 Uiso 1 1 calc R U . . .
H27B H 0.9378 0.7252 0.7027 0.050 Uiso 1 1 calc R U . . .
H27C H 0.9610 0.7512 0.7515 0.050 Uiso 1 1 calc R U . . .
C28 C 0.5705(11) 0.5906(10) 0.7535(9) 0.0337(12) Uani 1 1 d D . . . .
H28A H 0.5756 0.6239 0.7736 0.050 Uiso 1 1 calc R U . . .
H28B H 0.5397 0.5577 0.7695 0.050 Uiso 1 1 calc R U . . .
H28C H 0.5241 0.6002 0.7278 0.050 Uiso 1 1 calc R U . . .
C29 C 0.7721(18) 0.5290(9) 0.7802(7) 0.0337(12) Uani 1 1 d D . . . .
H29A H 0.8420 0.5141 0.7706 0.050 Uiso 1 1 calc R U . . .
H29B H 0.7251 0.4967 0.7881 0.050 Uiso 1 1 calc R U . . .
H29C H 0.7829 0.5540 0.8063 0.050 Uiso 1 1 calc R U . . .
C30 C 0.692(2) 0.5180(9) 0.6875(6) 0.0337(12) Uani 1 1 d D . . . .
H30A H 0.6445 0.4865 0.6971 0.050 Uiso 1 1 calc R U . . .
H30B H 0.7625 0.5023 0.6799 0.050 Uiso 1 1 calc R U . . .
H30C H 0.6596 0.5371 0.6613 0.050 Uiso 1 1 calc R U . . .
C31 C 0.498(2) 0.6856(7) 0.6447(7) 0.0337(12) Uani 1 1 d D . . . .
H31A H 0.4278 0.6835 0.6592 0.050 Uiso 1 1 calc R U . . .
H31B H 0.5017 0.7209 0.6269 0.050 Uiso 1 1 calc R U . . .
H31C H 0.5556 0.6859 0.6676 0.050 Uiso 1 1 calc R U . . .
C32 C 0.4446(18) 0.5622(8) 0.6375(8) 0.0337(12) Uani 1 1 d D . . . .
H32A H 0.4404 0.5280 0.6182 0.050 Uiso 1 1 calc R U . . .
H32B H 0.3715 0.5746 0.6450 0.050 Uiso 1 1 calc R U . . .
H32C H 0.4848 0.5526 0.6650 0.050 Uiso 1 1 calc R U . . .
C33 C 0.4340(17) 0.6341(10) 0.5555(6) 0.0337(12) Uani 1 1 d D . . . .
H33A H 0.4794 0.6525 0.5331 0.050 Uiso 1 1 calc R U . . .
H33B H 0.3727 0.6592 0.5621 0.050 Uiso 1 1 calc R U . . .
H33C H 0.4074 0.5971 0.5439 0.050 Uiso 1 1 calc R U . . .
C34 C 0.8090(12) 0.5225(10) 0.5721(9) 0.0337(12) Uani 1 1 d D . . . .
H34A H 0.8654 0.5518 0.5761 0.050 Uiso 1 1 calc R U . . .
H34B H 0.8284 0.4964 0.5478 0.050 Uiso 1 1 calc R U . . .
H34C H 0.8020 0.5004 0.5998 0.050 Uiso 1 1 calc R U . . .
C35 C 0.5850(16) 0.4952(7) 0.5560(9) 0.0337(12) Uani 1 1 d D . . . .
H35A H 0.5828 0.4769 0.5855 0.050 Uiso 1 1 calc R U . . .
H35B H 0.6109 0.4673 0.5340 0.050 Uiso 1 1 calc R U . . .
H35C H 0.5123 0.5081 0.5473 0.050 Uiso 1 1 calc R U . . .
C36 C 0.678(2) 0.5888(10) 0.5005(5) 0.0337(12) Uani 1 1 d D . . . .
H36A H 0.6163 0.6149 0.4965 0.050 Uiso 1 1 calc R U . . .
H36B H 0.6726 0.5573 0.4787 0.050 Uiso 1 1 calc R U . . .
H36C H 0.7451 0.6102 0.4960 0.050 Uiso 1 1 calc R U . . .
C37 C 0.9346(14) 0.1620(9) 0.5859(9) 0.040(2) Uani 1 1 d D . . . .
H37A H 0.9508 0.1321 0.5634 0.048 Uiso 1 1 calc R U . . .
H37B H 0.9244 0.1430 0.6151 0.048 Uiso 1 1 calc R U . . .
C38 C 1.0223(18) 0.2039(9) 0.5889(8) 0.040(2) Uani 1 1 d D . . . .
H38A H 1.0904 0.1845 0.5980 0.048 Uiso 1 1 calc R U . . .
H38B H 1.0330 0.2225 0.5595 0.048 Uiso 1 1 calc R U . . .
C39 C 1.0496(19) 0.2996(7) 0.6160(9) 0.040(2) Uani 1 1 d D . . . .
H39A H 1.0378 0.3147 0.5854 0.048 Uiso 1 1 calc R U . . .
H39B H 1.1281 0.2939 0.6210 0.048 Uiso 1 1 calc R U . . .
C40 C 1.0073(13) 0.3399(11) 0.6488(8) 0.040(2) Uani 1 1 d D . . . .
H40A H 1.0136 0.3236 0.6793 0.048 Uiso 1 1 calc R U . . .
H40B H 1.0470 0.3769 0.6479 0.048 Uiso 1 1 calc R U . . .
C41 C 0.838(2) 0.3864(10) 0.6642(7) 0.040(2) Uani 1 1 d D . . . .
H41A H 0.7648 0.3924 0.6509 0.048 Uiso 1 1 calc R U . . .
H41B H 0.8746 0.4242 0.6650 0.048 Uiso 1 1 calc R U . . .
C42 C 0.826(2) 0.3658(8) 0.7100(8) 0.040(2) Uani 1 1 d D . . . .
H42A H 0.8978 0.3590 0.7240 0.048 Uiso 1 1 calc R U . . .
H42B H 0.7872 0.3947 0.7280 0.048 Uiso 1 1 calc R U . . .
C43 C 0.763(2) 0.2837(9) 0.7497(7) 0.040(2) Uani 1 1 d D . . . .
H43A H 0.7250 0.3072 0.7721 0.048 Uiso 1 1 calc R U . . .
H43B H 0.8374 0.2760 0.7610 0.048 Uiso 1 1 calc R U . . .
C44 C 0.7059(18) 0.2295(9) 0.7415(8) 0.040(2) Uani 1 1 d D . . . .
H44A H 0.7028 0.2069 0.7696 0.048 Uiso 1 1 calc R U . . .
H44B H 0.6311 0.2376 0.7313 0.048 Uiso 1 1 calc R U . . .
C45 C 0.7151(19) 0.1403(7) 0.7031(9) 0.040(2) Uani 1 1 d D . . . .
H45A H 0.6848 0.1272 0.7318 0.048 Uiso 1 1 calc R U . . .
H45B H 0.7719 0.1128 0.6943 0.048 Uiso 1 1 calc R U . . .
C46 C 0.6302(18) 0.1421(11) 0.6688(6) 0.040(2) Uani 1 1 d D . . . .
H46A H 0.6050 0.1024 0.6625 0.048 Uiso 1 1 calc R U . . .
H46B H 0.5683 0.1645 0.6800 0.048 Uiso 1 1 calc R U . . .
C47 C 0.705(2) 0.1258(9) 0.5973(7) 0.040(2) Uani 1 1 d D . . . .
H47A H 0.6437 0.1016 0.5866 0.048 Uiso 1 1 calc R U . . .
H47B H 0.7593 0.1004 0.6117 0.048 Uiso 1 1 calc R U . . .
C48 C 0.7520(16) 0.1566(10) 0.5599(8) 0.040(2) Uani 1 1 d D . . . .
H48A H 0.7781 0.1282 0.5379 0.048 Uiso 1 1 calc R U . . .
H48B H 0.6954 0.1802 0.5451 0.048 Uiso 1 1 calc R U . . .
C49 C 0.461(2) 0.2582(13) 0.6068(9) 0.043(5) Uani 1 1 d . . . . .
H49A H 0.4236 0.2775 0.5818 0.064 Uiso 1 1 calc R U . . .
H49B H 0.4076 0.2461 0.6289 0.064 Uiso 1 1 calc R U . . .
H49C H 0.4992 0.2243 0.5958 0.064 Uiso 1 1 calc R U . . .
C50 C 0.5419(19) 0.3002(11) 0.6289(10) 0.038(5) Uani 1 1 d . . . . .
H50A H 0.5105 0.3395 0.6291 0.046 Uiso 1 1 calc R U . . .
H50B H 0.5555 0.2884 0.6603 0.046 Uiso 1 1 calc R U . . .
C51 C 0.6332(19) 0.3261(12) 0.5633(10) 0.038(5) Uani 1 1 d . . . . .
H51A H 0.5893 0.3616 0.5655 0.046 Uiso 1 1 calc R U . . .
H51B H 0.5944 0.2989 0.5431 0.046 Uiso 1 1 calc R U . . .
C52 C 0.7395(18) 0.3405(14) 0.5439(9) 0.043(5) Uani 1 1 d . . . . .
H52A H 0.7818 0.3051 0.5404 0.064 Uiso 1 1 calc R U . . .
H52B H 0.7783 0.3671 0.5639 0.064 Uiso 1 1 calc R U . . .
H52C H 0.7284 0.3588 0.5147 0.064 Uiso 1 1 calc R U . . .
N1 N 0.7483(17) 0.7525(8) 0.6368(7) 0.0193(3) Uani 1 1 d . . . . .
N2 N 0.7144(12) 0.8856(6) 0.7054(5) 0.026(3) Uani 1 1 d D . . . .
N3 N 0.8462(9) 0.8903(7) 0.5878(5) 0.026(3) Uani 1 1 d D . . . .
N4 N 0.5381(11) 0.8597(6) 0.5976(4) 0.026(3) Uani 1 1 d D . . . .
N5 N 0.9558(11) 0.6438(7) 0.6091(4) 0.028(3) Uani 1 1 d D . . . .
N6 N 0.7784(13) 0.6310(5) 0.7167(5) 0.028(3) Uani 1 1 d D . . . .
N7 N 0.6494(9) 0.6099(7) 0.5976(5) 0.028(3) Uani 1 1 d D . . . .
Na1 Na 0.7965(7) 0.2546(3) 0.6391(3) 0.028(3) Uani 1 1 d D . . . .
O1 O 0.6446(14) 0.3014(7) 0.6051(7) 0.037(5) Uani 1 1 d . . . . .
O2 O 0.8398(11) 0.1934(6) 0.5730(5) 0.035(2) Uani 1 1 d D . . . .
O3 O 0.9934(9) 0.2462(6) 0.6214(6) 0.035(2) Uani 1 1 d D . . . .
O4 O 0.8966(10) 0.3481(5) 0.6363(6) 0.035(2) Uani 1 1 d D . . . .
O5 O 0.7660(12) 0.3132(6) 0.7078(5) 0.035(2) Uani 1 1 d D . . . .
O6 O 0.7604(12) 0.1968(6) 0.7083(5) 0.035(2) Uani 1 1 d D . . . .
O7 O 0.6677(14) 0.1679(7) 0.6285(6) 0.039(5) Uani 1 1 d D . . . .
Si1 Si 0.7869(5) 0.9467(3) 0.7187(3) 0.0263(6) Uani 1 1 d D . . . .
Si2 Si 0.6397(5) 0.8550(3) 0.7471(3) 0.0263(6) Uani 1 1 d D . . . .
Si3 Si 0.9804(5) 0.8782(3) 0.5998(3) 0.0263(6) Uani 1 1 d D . . . .
Si4 Si 0.8147(5) 0.9385(3) 0.5459(3) 0.0263(6) Uani 1 1 d D . . . .
Si5 Si 0.5075(5) 0.8242(3) 0.5487(3) 0.0263(6) Uani 1 1 d D . . . .
Si6 Si 0.4437(5) 0.9065(3) 0.6184(3) 0.0263(6) Uani 1 1 d D . . . .
Si7 Si 1.0516(5) 0.6019(3) 0.6358(3) 0.0263(6) Uani 1 1 d D . . . .
Si8 Si 0.9857(5) 0.6717(3) 0.5577(2) 0.0263(6) Uani 1 1 d D . . . .
Si9 Si 0.8504(5) 0.6679(3) 0.7571(2) 0.0263(6) Uani 1 1 d D . . . .
Si10 Si 0.7080(5) 0.5713(3) 0.7339(3) 0.0263(6) Uani 1 1 d D . . . .
Si11 Si 0.5150(5) 0.6215(3) 0.6077(3) 0.0263(6) Uani 1 1 d D . . . .
Si12 Si 0.6780(5) 0.5584(3) 0.5582(3) 0.0263(6) Uani 1 1 d D . . . .
Th1 Th 0.71265(7) 0.84270(4) 0.63207(3) 0.0193(3) Uani 1 1 d . . . . .
Th2 Th 0.78112(7) 0.66341(4) 0.64020(3) 0.0208(3) Uani 1 1 d . . . . .


_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
C1 Si1 1.871(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 Si1 1.856(8) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 Si1 1.866(8) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 Si2 1.862(8) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 Si2 1.865(8) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 Si2 1.867(8) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 Si3 1.861(8) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 Si3 1.863(8) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 Si3 1.864(8) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 Si4 1.865(8) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 Si4 1.867(8) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 Si4 1.864(8) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 Si5 1.864(8) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 Si5 1.862(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 Si5 1.866(8) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 Si6 1.865(8) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 Si6 1.866(8) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 Si6 1.866(8) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 Si7 1.867(8) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 Si7 1.865(8) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 Si7 1.864(8) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 Si8 1.865(8) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 Si8 1.869(8) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 Si8 1.866(8) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 Si9 1.865(8) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 Si9 1.863(8) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 Si9 1.863(8) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 Si10 1.866(8) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 Si10 1.865(8) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 Si10 1.865(8) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 Si11 1.867(8) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 Si11 1.864(8) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 Si11 1.865(8) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 Si12 1.865(8) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 Si12 1.866(8) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 Si12 1.864(8) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 O2 1.428(10) . ?
C37 C38 1.460(15) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 O3 1.432(10) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 O3 1.430(10) . ?
C39 C40 1.459(15) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 O4 1.429(10) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 O4 1.429(10) . ?
C41 C42 1.459(15) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 O5 1.428(10) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 O5 1.429(10) . ?
C43 C44 1.462(15) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 O6 1.428(10) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 O6 1.432(10) . ?
C45 C46 1.457(15) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 O7 1.431(10) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 O7 1.431(10) . ?
C47 C48 1.458(15) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 O2 1.431(10) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.54(4) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 O1 1.47(3) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 O1 1.38(3) . ?
C51 C52 1.49(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
N1 Th2 2.106(19) . ?
N1 Th1 2.141(19) . ?
N2 Si2 1.718(8) . ?
N2 Si1 1.720(8) . ?
N2 Th1 2.409(13) . ?
N3 Si3 1.718(8) . ?
N3 Si4 1.720(8) . ?
N3 Th1 2.405(13) . ?
N4 Si5 1.716(8) . ?
N4 Si6 1.719(8) . ?
N4 Th1 2.413(13) . ?
N5 Si8 1.716(8) . ?
N5 Si7 1.722(8) . ?
N5 Th2 2.413(13) . ?
N6 Si9 1.718(8) . ?
N6 Si10 1.720(8) . ?
N6 Th2 2.410(14) . ?
N7 Si12 1.719(8) . ?
N7 Si11 1.718(8) . ?
N7 Th2 2.400(13) . ?
Na1 O1 2.39(2) . ?
Na1 O2 2.498(10) . ?
Na1 O4 2.499(10) . ?
Na1 O5 2.499(10) . ?
Na1 O3 2.512(11) . ?
Na1 O6 2.513(10) . ?
Na1 O7 2.583(19) . ?

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
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si3 C7 H7A 109.5 . . ?
Si3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si3 C8 H8A 109.5 . . ?
Si3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si3 C9 H9A 109.5 . . ?
Si3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si4 C10 H10A 109.5 . . ?
Si4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si4 C11 H11A 109.5 . . ?
Si4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si4 C12 H12A 109.5 . . ?
Si4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si5 C13 H13A 109.5 . . ?
Si5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si5 C14 H14A 109.5 . . ?
Si5 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si5 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si5 C15 H15A 109.5 . . ?
Si5 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si5 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si6 C16 H16A 109.5 . . ?
Si6 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si6 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si6 C17 H17A 109.5 . . ?
Si6 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si6 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si6 C18 H18A 109.5 . . ?
Si6 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si6 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si7 C19 H19A 109.5 . . ?
Si7 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si7 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si7 C20 H20A 109.5 . . ?
Si7 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si7 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si7 C21 H21A 109.5 . . ?
Si7 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si7 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si8 C22 H22A 109.5 . . ?
Si8 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si8 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si8 C23 H23A 109.5 . . ?
Si8 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si8 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si8 C24 H24A 109.5 . . ?
Si8 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si8 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si9 C25 H25A 109.5 . . ?
Si9 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si9 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si9 C26 H26A 109.5 . . ?
Si9 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si9 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si9 C27 H27A 109.5 . . ?
Si9 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si9 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si10 C28 H28A 109.5 . . ?
Si10 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si10 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si10 C29 H29A 109.5 . . ?
Si10 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si10 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si10 C30 H30A 109.5 . . ?
Si10 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si10 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si11 C31 H31A 109.5 . . ?
Si11 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si11 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si11 C32 H32A 109.5 . . ?
Si11 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si11 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si11 C33 H33A 109.5 . . ?
Si11 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si11 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si12 C34 H34A 109.5 . . ?
Si12 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si12 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si12 C35 H35A 109.5 . . ?
Si12 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si12 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si12 C36 H36A 109.5 . . ?
Si12 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si12 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O2 C37 C38 106.6(18) . . ?
O2 C37 H37A 110.4 . . ?
C38 C37 H37A 110.4 . . ?
O2 C37 H37B 110.4 . . ?
C38 C37 H37B 110.4 . . ?
H37A C37 H37B 108.6 . . ?
O3 C38 C37 107.6(18) . . ?
O3 C38 H38A 110.2 . . ?
C37 C38 H38A 110.2 . . ?
O3 C38 H38B 110.2 . . ?
C37 C38 H38B 110.2 . . ?
H38A C38 H38B 108.5 . . ?
O3 C39 C40 107.2(19) . . ?
O3 C39 H39A 110.3 . . ?
C40 C39 H39A 110.3 . . ?
O3 C39 H39B 110.3 . . ?
C40 C39 H39B 110.3 . . ?
H39A C39 H39B 108.5 . . ?
O4 C40 C39 105.3(18) . . ?
O4 C40 H40A 110.7 . . ?
C39 C40 H40A 110.7 . . ?
O4 C40 H40B 110.7 . . ?
C39 C40 H40B 110.7 . . ?
H40A C40 H40B 108.8 . . ?
O4 C41 C42 114(2) . . ?
O4 C41 H41A 108.8 . . ?
C42 C41 H41A 108.8 . . ?
O4 C41 H41B 108.8 . . ?
C42 C41 H41B 108.8 . . ?
H41A C41 H41B 107.7 . . ?
O5 C42 C41 107.2(19) . . ?
O5 C42 H42A 110.3 . . ?
C41 C42 H42A 110.3 . . ?
O5 C42 H42B 110.3 . . ?
C41 C42 H42B 110.3 . . ?
H42A C42 H42B 108.5 . . ?
O5 C43 C44 106.5(19) . . ?
O5 C43 H43A 110.4 . . ?
C44 C43 H43A 110.4 . . ?
O5 C43 H43B 110.4 . . ?
C44 C43 H43B 110.4 . . ?
H43A C43 H43B 108.6 . . ?
O6 C44 C43 109.7(19) . . ?
O6 C44 H44A 109.7 . . ?
C43 C44 H44A 109.7 . . ?
O6 C44 H44B 109.7 . . ?
C43 C44 H44B 109.7 . . ?
H44A C44 H44B 108.2 . . ?
O6 C45 C46 109.1(18) . . ?
O6 C45 H45A 109.9 . . ?
C46 C45 H45A 109.9 . . ?
O6 C45 H45B 109.9 . . ?
C46 C45 H45B 109.9 . . ?
H45A C45 H45B 108.3 . . ?
O7 C46 C45 111(2) . . ?
O7 C46 H46A 109.3 . . ?
C45 C46 H46A 109.3 . . ?
O7 C46 H46B 109.3 . . ?
C45 C46 H46B 109.3 . . ?
H46A C46 H46B 108.0 . . ?
O7 C47 C48 107.6(19) . . ?
O7 C47 H47A 110.2 . . ?
C48 C47 H47A 110.2 . . ?
O7 C47 H47B 110.2 . . ?
C48 C47 H47B 110.2 . . ?
H47A C47 H47B 108.5 . . ?
O2 C48 C47 113.3(19) . . ?
O2 C48 H48A 108.9 . . ?
C47 C48 H48A 108.9 . . ?
O2 C48 H48B 108.9 . . ?
C47 C48 H48B 108.9 . . ?
H48A C48 H48B 107.7 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O1 C50 C49 112(2) . . ?
O1 C50 H50A 109.3 . . ?
C49 C50 H50A 109.3 . . ?
O1 C50 H50B 109.3 . . ?
C49 C50 H50B 109.3 . . ?
H50A C50 H50B 107.9 . . ?
O1 C51 C52 112(2) . . ?
O1 C51 H51A 109.3 . . ?
C52 C51 H51A 109.3 . . ?
O1 C51 H51B 109.3 . . ?
C52 C51 H51B 109.3 . . ?
H51A C51 H51B 108.0 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Th2 N1 Th1 178.8(12) . . ?
Si2 N2 Si1 117.2(8) . . ?
Si2 N2 Th1 119.7(5) . . ?
Si1 N2 Th1 123.2(6) . . ?
Si3 N3 Si4 117.8(8) . . ?
Si3 N3 Th1 118.8(6) . . ?
Si4 N3 Th1 123.3(5) . . ?
Si5 N4 Si6 118.0(8) . . ?
Si5 N4 Th1 118.0(5) . . ?
Si6 N4 Th1 124.0(6) . . ?
Si8 N5 Si7 118.2(8) . . ?
Si8 N5 Th2 118.9(5) . . ?
Si7 N5 Th2 122.9(6) . . ?
Si9 N6 Si10 116.7(8) . . ?
Si9 N6 Th2 119.9(5) . . ?
Si10 N6 Th2 123.3(6) . . ?
Si12 N7 Si11 116.2(8) . . ?
Si12 N7 Th2 125.2(5) . . ?
Si11 N7 Th2 118.6(5) . . ?
O1 Na1 O2 95.7(6) . . ?
O1 Na1 O4 88.8(6) . . ?
O2 Na1 O4 110.7(6) . . ?
O1 Na1 O5 88.5(6) . . ?
O2 Na1 O5 175.7(7) . . ?
O4 Na1 O5 68.8(5) . . ?
O1 Na1 O3 135.1(7) . . ?
O2 Na1 O3 64.4(5) . . ?
O4 Na1 O3 64.9(5) . . ?
O5 Na1 O3 112.1(6) . . ?
O1 Na1 O6 116.3(7) . . ?
O2 Na1 O6 113.1(6) . . ?
O4 Na1 O6 125.8(6) . . ?
O5 Na1 O6 65.1(5) . . ?
O3 Na1 O6 108.6(6) . . ?
O1 Na1 O7 79.6(6) . . ?
O2 Na1 O7 66.5(5) . . ?
O4 Na1 O7 167.6(7) . . ?
O5 Na1 O7 115.0(6) . . ?
O3 Na1 O7 121.0(6) . . ?
O6 Na1 O7 64.4(5) . . ?
C51 O1 C50 111.8(19) . . ?
C51 O1 Na1 130.0(15) . . ?
C50 O1 Na1 118.0(15) . . ?
C37 O2 C48 112.9(17) . . ?
C37 O2 Na1 105.2(13) . . ?
C48 O2 Na1 112.5(13) . . ?
C39 O3 C38 112.8(16) . . ?
C39 O3 Na1 115.7(12) . . ?
C38 O3 Na1 116.8(12) . . ?
C41 O4 C40 115.3(17) . . ?
C41 O4 Na1 105.1(13) . . ?
C40 O4 Na1 110.5(13) . . ?
C42 O5 C43 112.9(16) . . ?
C42 O5 Na1 114.6(13) . . ?
C43 O5 Na1 117.9(13) . . ?
C44 O6 C45 111.7(17) . . ?
C44 O6 Na1 112.6(14) . . ?
C45 O6 Na1 118.2(15) . . ?
C47 O7 C46 112.2(18) . . ?
C47 O7 Na1 114.0(14) . . ?
C46 O7 Na1 115.4(14) . . ?
N2 Si1 C2 113.2(10) . . ?
N2 Si1 C3 115.6(10) . . ?
C2 Si1 C3 103.6(11) . . ?
N2 Si1 C1 109.9(10) . . ?
C2 Si1 C1 106.9(12) . . ?
C3 Si1 C1 107.1(12) . . ?
N2 Si2 C4 109.2(10) . . ?
N2 Si2 C5 112.6(10) . . ?
C4 Si2 C5 109.2(12) . . ?
N2 Si2 C6 115.4(11) . . ?
C4 Si2 C6 105.0(11) . . ?
C5 Si2 C6 105.1(12) . . ?
N3 Si3 C7 109.7(9) . . ?
N3 Si3 C8 110.9(11) . . ?
C7 Si3 C8 111.6(11) . . ?
N3 Si3 C9 115.7(10) . . ?
C7 Si3 C9 103.5(12) . . ?
C8 Si3 C9 105.2(12) . . ?
N3 Si4 C12 112.0(10) . . ?
N3 Si4 C10 111.6(11) . . ?
C12 Si4 C10 107.3(12) . . ?
N3 Si4 C11 113.2(10) . . ?
C12 Si4 C11 103.5(11) . . ?
C10 Si4 C11 108.8(12) . . ?
N4 Si5 C14 110.2(10) . . ?
N4 Si5 C13 112.0(11) . . ?
C14 Si5 C13 109.6(11) . . ?
N4 Si5 C15 114.7(11) . . ?
C14 Si5 C15 103.9(12) . . ?
C13 Si5 C15 106.0(12) . . ?
N4 Si6 C16 113.3(9) . . ?
N4 Si6 C18 115.2(10) . . ?
C16 Si6 C18 104.3(11) . . ?
N4 Si6 C17 110.1(10) . . ?
C16 Si6 C17 107.0(12) . . ?
C18 Si6 C17 106.4(12) . . ?
N5 Si7 C21 111.8(10) . . ?
N5 Si7 C20 115.1(10) . . ?
C21 Si7 C20 105.1(12) . . ?
N5 Si7 C19 112.9(9) . . ?
C21 Si7 C19 108.2(12) . . ?
C20 Si7 C19 102.9(11) . . ?
N5 Si8 C22 115.7(11) . . ?
N5 Si8 C24 111.1(11) . . ?
C22 Si8 C24 106.1(12) . . ?
N5 Si8 C23 110.5(10) . . ?
C22 Si8 C23 104.5(12) . . ?
C24 Si8 C23 108.6(11) . . ?
N6 Si9 C27 108.2(10) . . ?
N6 Si9 C26 113.6(10) . . ?
C27 Si9 C26 109.7(11) . . ?
N6 Si9 C25 115.8(11) . . ?
C27 Si9 C25 104.3(11) . . ?
C26 Si9 C25 104.8(12) . . ?
N6 Si10 C29 115.7(10) . . ?
N6 Si10 C30 111.1(10) . . ?
C29 Si10 C30 104.2(12) . . ?
N6 Si10 C28 111.8(10) . . ?
C29 Si10 C28 105.7(12) . . ?
C30 Si10 C28 107.8(12) . . ?
N7 Si11 C32 115.5(10) . . ?
N7 Si11 C33 112.8(11) . . ?
C32 Si11 C33 105.5(12) . . ?
N7 Si11 C31 110.4(9) . . ?
C32 Si11 C31 104.1(12) . . ?
C33 Si11 C31 108.0(12) . . ?
N7 Si12 C36 112.2(11) . . ?
N7 Si12 C34 110.2(10) . . ?
C36 Si12 C34 111.2(12) . . ?
N7 Si12 C35 115.8(10) . . ?
C36 Si12 C35 105.9(12) . . ?
C34 Si12 C35 101.1(11) . . ?
N1 Th1 N3 109.9(7) . . ?
N1 Th1 N2 110.1(7) . . ?
N3 Th1 N2 108.5(5) . . ?
N1 Th1 N4 111.7(7) . . ?
N3 Th1 N4 108.1(5) . . ?
N2 Th1 N4 108.4(5) . . ?
N1 Th2 N7 110.6(7) . . ?
N1 Th2 N6 110.2(7) . . ?
N7 Th2 N6 108.9(5) . . ?
N1 Th2 N5 109.8(7) . . ?
N7 Th2 N5 107.7(5) . . ?
N6 Th2 N5 109.6(5) . . ?

_refine_diff_density_max         3.831
_refine_diff_density_min         -2.354
_refine_diff_density_rms         0.250

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

data_complex_K1
_database_code_depnum_ccdc_archive 'CCDC 1911147'
loop_
_audit_author_name
_audit_author_address
'Guang Wu'
;UCSB
United States of America
;
_audit_update_record             
;
2019-04-18 deposited with the CCDC.	2019-06-04 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            'C56 H148 K N7 O8 Si12 Th2'
_chemical_formula_weight         1888.07

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'
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'
K K 0.2009 0.2494 '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'
H H 0.0000 0.0000 '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                   11.893(3)
_cell_length_b                   14.617(4)
_cell_length_c                   14.620(4)
_cell_angle_alpha                74.546(15)
_cell_angle_beta                 71.051(15)
_cell_angle_gamma                71.238(14)
_cell_volume                     2238.6(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    1777
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      18.6

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_F_000             964
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.569
_shelx_estimated_absorpt_T_min   0.617
_shelx_estimated_absorpt_T_max   multi-scan
_exptl_absorpt_correction_T_min  0.6592
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22425
_diffrn_reflns_av_unetI/netI     0.1496
_diffrn_reflns_av_R_equivalents  0.1055
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.496
_diffrn_reflns_theta_max         26.700
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9312
_reflns_number_gt                6812
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+56.9818P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9312
_refine_ls_number_parameters     422
_refine_ls_number_restraints     1344
_refine_ls_R_factor_all          0.1177
_refine_ls_R_factor_gt           0.0804
_refine_ls_wR_factor_ref         0.1950
_refine_ls_wR_factor_gt          0.1803
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.003
_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
Si1 Si 0.3179(6) 0.2594(5) 0.9972(5) 0.0171(15) Uani 0.5 1 d D . P A 1
Si2 Si 0.1848(6) 0.1330(4) 0.9699(5) 0.0158(15) Uani 0.5 1 d D . P A 1
C1 C 0.329(2) 0.1940(16) 1.1238(10) 0.0378(12) Uani 0.5 1 d D . P A 1
H1A H 0.2596 0.2268 1.1723 0.057 Uiso 0.5 1 calc R U P A 1
H1B H 0.4064 0.1952 1.1332 0.057 Uiso 0.5 1 calc R U P A 1
H1C H 0.3267 0.1258 1.1322 0.057 Uiso 0.5 1 calc R U P A 1
C2 C 0.4748(14) 0.2174(17) 0.9147(16) 0.0378(12) Uani 0.5 1 d D . P A 1
H2A H 0.4807 0.1568 0.8945 0.057 Uiso 0.5 1 calc R U P A 1
H2B H 0.5371 0.2049 0.9501 0.057 Uiso 0.5 1 calc R U P A 1
H2C H 0.4887 0.2684 0.8564 0.057 Uiso 0.5 1 calc R U P A 1
C3 C 0.298(2) 0.3918(8) 0.9956(17) 0.0378(12) Uani 0.5 1 d D . P A 1
H3A H 0.3081 0.4280 0.9278 0.057 Uiso 0.5 1 calc R U P A 1
H3B H 0.3603 0.3979 1.0227 0.057 Uiso 0.5 1 calc R U P A 1
H3C H 0.2159 0.4191 1.0356 0.057 Uiso 0.5 1 calc R U P A 1
C4 C 0.115(2) 0.130(2) 0.8735(14) 0.0378(12) Uani 0.5 1 d D . P A 1
H4A H 0.0375 0.1808 0.8768 0.057 Uiso 0.5 1 calc R U P A 1
H4B H 0.1002 0.0654 0.8845 0.057 Uiso 0.5 1 calc R U P A 1
H4C H 0.1721 0.1422 0.8085 0.057 Uiso 0.5 1 calc R U P A 1
C5 C 0.3326(14) 0.0351(16) 0.9555(18) 0.0378(12) Uani 0.5 1 d D . P A 1
H5A H 0.3887 0.0522 0.8915 0.057 Uiso 0.5 1 calc R U P A 1
H5B H 0.3165 -0.0277 0.9593 0.057 Uiso 0.5 1 calc R U P A 1
H5C H 0.3701 0.0293 1.0080 0.057 Uiso 0.5 1 calc R U P A 1
C6 C 0.0824(19) 0.090(2) 1.0902(11) 0.0378(12) Uani 0.5 1 d D . P A 1
H6A H 0.1151 0.0899 1.1438 0.057 Uiso 0.5 1 calc R U P A 1
H6B H 0.0786 0.0237 1.0923 0.057 Uiso 0.5 1 calc R U P A 1
H6C H -0.0005 0.1347 1.0976 0.057 Uiso 0.5 1 calc R U P A 1
Si11 Si 0.3288(6) 0.4133(5) 0.6814(5) 0.0219(16) Uani 0.5 1 d D . P B 1
Si12 Si 0.1242(6) 0.5926(5) 0.6921(5) 0.0181(15) Uani 0.5 1 d D . P B 1
C31 C 0.360(3) 0.444(2) 0.5443(8) 0.0378(12) Uani 0.5 1 d D . P B 1
H31A H 0.4014 0.3844 0.5166 0.057 Uiso 0.5 1 calc R U P B 1
H31B H 0.4124 0.4902 0.5183 0.057 Uiso 0.5 1 calc R U P B 1
H31C H 0.2818 0.4752 0.5262 0.057 Uiso 0.5 1 calc R U P B 1
C32 C 0.457(2) 0.4378(18) 0.7103(19) 0.0378(12) Uani 0.5 1 d D . P B 1
H32A H 0.4401 0.5082 0.7090 0.057 Uiso 0.5 1 calc R U P B 1
H32B H 0.5344 0.4166 0.6613 0.057 Uiso 0.5 1 calc R U P B 1
H32C H 0.4643 0.4013 0.7758 0.057 Uiso 0.5 1 calc R U P B 1
C33 C 0.350(3) 0.2777(9) 0.7134(19) 0.0378(12) Uani 0.5 1 d D . P B 1
H33A H 0.3254 0.2578 0.7851 0.057 Uiso 0.5 1 calc R U P B 1
H33B H 0.4370 0.2448 0.6883 0.057 Uiso 0.5 1 calc R U P B 1
H33C H 0.2995 0.2592 0.6838 0.057 Uiso 0.5 1 calc R U P B 1
C34 C 0.2225(19) 0.6797(16) 0.6604(18) 0.0378(12) Uani 0.5 1 d D . P B 1
H34A H 0.2269 0.6936 0.7210 0.057 Uiso 0.5 1 calc R U P B 1
H34B H 0.1868 0.7410 0.6206 0.057 Uiso 0.5 1 calc R U P B 1
H34C H 0.3055 0.6501 0.6231 0.057 Uiso 0.5 1 calc R U P B 1
C35 C -0.0227(14) 0.6477(18) 0.7786(15) 0.0378(12) Uani 0.5 1 d D . P B 1
H35A H -0.0908 0.6293 0.7706 0.057 Uiso 0.5 1 calc R U P B 1
H35B H -0.0380 0.7194 0.7641 0.057 Uiso 0.5 1 calc R U P B 1
H35C H -0.0161 0.6231 0.8464 0.057 Uiso 0.5 1 calc R U P B 1
C36 C 0.082(2) 0.603(2) 0.5763(12) 0.0378(12) Uani 0.5 1 d D . P B 1
H36A H 0.1557 0.6002 0.5208 0.057 Uiso 0.5 1 calc R U P B 1
H36B H 0.0210 0.6653 0.5648 0.057 Uiso 0.5 1 calc R U P B 1
H36C H 0.0474 0.5483 0.5827 0.057 Uiso 0.5 1 calc R U P B 1
Si7 Si -0.2033(6) 0.3236(5) 0.9671(4) 0.0148(14) Uani 0.5 1 d D . P C 1
Si8 Si -0.1146(6) 0.3746(5) 0.7524(4) 0.0156(15) Uani 0.5 1 d D . P C 1
C19 C -0.3659(13) 0.3950(16) 0.971(2) 0.0378(12) Uani 0.5 1 d D . P C 1
H19A H -0.3768 0.4626 0.9777 0.057 Uiso 0.5 1 calc R U P C 1
H19B H -0.4216 0.3643 1.0277 0.057 Uiso 0.5 1 calc R U P C 1
H19C H -0.3845 0.3956 0.9105 0.057 Uiso 0.5 1 calc R U P C 1
C20 C -0.175(2) 0.3345(17) 1.0815(14) 0.0378(12) Uani 0.5 1 d D . P C 1
H20A H -0.1000 0.2846 1.0928 0.057 Uiso 0.5 1 calc R U P C 1
H20B H -0.2448 0.3247 1.1375 0.057 Uiso 0.5 1 calc R U P C 1
H20C H -0.1637 0.4000 1.0741 0.057 Uiso 0.5 1 calc R U P C 1
C21 C -0.201(3) 0.1922(9) 0.982(2) 0.0378(12) Uani 0.5 1 d D . P C 1
H21A H -0.2203 0.1828 0.9254 0.057 Uiso 0.5 1 calc R U P C 1
H21B H -0.2623 0.1743 1.0424 0.057 Uiso 0.5 1 calc R U P C 1
H21C H -0.1191 0.1504 0.9860 0.057 Uiso 0.5 1 calc R U P C 1
C22 C -0.187(2) 0.2825(14) 0.743(2) 0.0378(12) Uani 0.5 1 d D . P C 1
H22A H -0.1448 0.2165 0.7702 0.057 Uiso 0.5 1 calc R U P C 1
H22B H -0.1810 0.2857 0.6735 0.057 Uiso 0.5 1 calc R U P C 1
H22C H -0.2742 0.2972 0.7795 0.057 Uiso 0.5 1 calc R U P C 1
C23 C 0.0355(14) 0.3591(17) 0.6567(17) 0.0378(12) Uani 0.5 1 d D . P C 1
H23A H 0.0668 0.4169 0.6441 0.057 Uiso 0.5 1 calc R U P C 1
H23B H 0.0238 0.3521 0.5958 0.057 Uiso 0.5 1 calc R U P C 1
H23C H 0.0948 0.3003 0.6798 0.057 Uiso 0.5 1 calc R U P C 1
C24 C -0.212(2) 0.4973(10) 0.710(2) 0.0378(12) Uani 0.5 1 d D . P C 1
H24A H -0.2910 0.5111 0.7593 0.057 Uiso 0.5 1 calc R U P C 1
H24B H -0.2270 0.4970 0.6476 0.057 Uiso 0.5 1 calc R U P C 1
H24C H -0.1698 0.5480 0.6996 0.057 Uiso 0.5 1 calc R U P C 1
Si3 Si 0.3288(7) 0.1815(6) 0.9120(7) 0.047(3) Uani 0.5 1 d D . P A 2
Si4 Si 0.1265(8) 0.1918(6) 1.0910(6) 0.041(2) Uani 0.5 1 d D . P A 2
C7 C 0.350(3) 0.2137(18) 0.7763(10) 0.0378(12) Uani 0.5 1 d D . P A 2
H7A H 0.2951 0.1875 0.7586 0.057 Uiso 0.5 1 calc R U P A 2
H7B H 0.4354 0.1853 0.7429 0.057 Uiso 0.5 1 calc R U P A 2
H7C H 0.3300 0.2853 0.7559 0.057 Uiso 0.5 1 calc R U P A 2
C8 C 0.459(2) 0.2082(19) 0.9352(19) 0.0378(12) Uani 0.5 1 d D . P A 2
H8A H 0.4679 0.2734 0.8985 0.057 Uiso 0.5 1 calc R U P A 2
H8B H 0.5355 0.1586 0.9137 0.057 Uiso 0.5 1 calc R U P A 2
H8C H 0.4430 0.2068 1.0057 0.057 Uiso 0.5 1 calc R U P A 2
C9 C 0.355(3) 0.0451(9) 0.9436(19) 0.0378(12) Uani 0.5 1 d D . P A 2
H9A H 0.4413 0.0145 0.9450 0.057 Uiso 0.5 1 calc R U P A 2
H9B H 0.3373 0.0220 0.8941 0.057 Uiso 0.5 1 calc R U P A 2
H9C H 0.3012 0.0271 1.0084 0.057 Uiso 0.5 1 calc R U P A 2
C10 C 0.226(2) 0.1635(18) 1.1764(17) 0.0378(12) Uani 0.5 1 d D . P A 2
H10A H 0.1893 0.1270 1.2398 0.057 Uiso 0.5 1 calc R U P A 2
H10B H 0.2335 0.2250 1.1861 0.057 Uiso 0.5 1 calc R U P A 2
H10C H 0.3081 0.1237 1.1479 0.057 Uiso 0.5 1 calc R U P A 2
C11 C -0.0211(15) 0.2765(15) 1.1469(19) 0.0378(12) Uani 0.5 1 d D . P A 2
H11A H -0.0136 0.3443 1.1261 0.057 Uiso 0.5 1 calc R U P A 2
H11B H -0.0392 0.2589 1.2187 0.057 Uiso 0.5 1 calc R U P A 2
H11C H -0.0879 0.2709 1.1251 0.057 Uiso 0.5 1 calc R U P A 2
C12 C 0.088(2) 0.0743(12) 1.102(2) 0.0378(12) Uani 0.5 1 d D . P A 2
H12A H 0.1108 0.0576 1.0367 0.057 Uiso 0.5 1 calc R U P A 2
H12B H -0.0004 0.0820 1.1314 0.057 Uiso 0.5 1 calc R U P A 2
H12C H 0.1339 0.0216 1.1441 0.057 Uiso 0.5 1 calc R U P A 2
Si5 Si -0.1162(8) 0.2528(5) 0.8750(7) 0.037(2) Uani 0.5 1 d D . P C 2
Si6 Si -0.2034(7) 0.4669(6) 0.8233(6) 0.036(2) Uani 0.5 1 d D . P C 2
C13 C 0.0355(14) 0.1591(17) 0.8585(18) 0.0378(12) Uani 0.5 1 d D . P C 2
H13A H 0.0871 0.1750 0.7920 0.057 Uiso 0.5 1 calc R U P C 2
H13B H 0.0225 0.0939 0.8681 0.057 Uiso 0.5 1 calc R U P C 2
H13C H 0.0765 0.1592 0.9068 0.057 Uiso 0.5 1 calc R U P C 2
C14 C -0.186(2) 0.244(2) 0.7810(14) 0.0378(12) Uani 0.5 1 d D . P C 2
H14A H -0.2723 0.2432 0.8115 0.057 Uiso 0.5 1 calc R U P C 2
H14B H -0.1410 0.1830 0.7550 0.057 Uiso 0.5 1 calc R U P C 2
H14C H -0.1810 0.3003 0.7272 0.057 Uiso 0.5 1 calc R U P C 2
C15 C -0.213(2) 0.206(2) 0.9966(11) 0.0378(12) Uani 0.5 1 d D . P C 2
H15A H -0.1740 0.1981 1.0484 0.057 Uiso 0.5 1 calc R U P C 2
H15B H -0.2225 0.1417 0.9951 0.057 Uiso 0.5 1 calc R U P C 2
H15C H -0.2947 0.2521 1.0099 0.057 Uiso 0.5 1 calc R U P C 2
C16 C -0.174(2) 0.5806(14) 0.8347(18) 0.0378(12) Uani 0.5 1 d D . P C 2
H16A H -0.1527 0.5700 0.8970 0.057 Uiso 0.5 1 calc R U P C 2
H16B H -0.2474 0.6352 0.8333 0.057 Uiso 0.5 1 calc R U P C 2
H16C H -0.1049 0.5964 0.7798 0.057 Uiso 0.5 1 calc R U P C 2
C17 C -0.3656(14) 0.4703(19) 0.8966(16) 0.0378(12) Uani 0.5 1 d D . P C 2
H17A H -0.3660 0.4159 0.9529 0.057 Uiso 0.5 1 calc R U P C 2
H17B H -0.4120 0.4640 0.8551 0.057 Uiso 0.5 1 calc R U P C 2
H17C H -0.4039 0.5328 0.9203 0.057 Uiso 0.5 1 calc R U P C 2
C18 C -0.204(2) 0.484(2) 0.6922(9) 0.0378(12) Uani 0.5 1 d D . P C 2
H18A H -0.1294 0.5027 0.6491 0.057 Uiso 0.5 1 calc R U P C 2
H18B H -0.2767 0.5349 0.6798 0.057 Uiso 0.5 1 calc R U P C 2
H18C H -0.2051 0.4216 0.6790 0.057 Uiso 0.5 1 calc R U P C 2
Si9 Si 0.1851(8) 0.4696(7) 0.6323(5) 0.036(2) Uani 0.5 1 d D . P B 2
Si10 Si 0.3181(7) 0.4969(6) 0.7591(6) 0.036(2) Uani 0.5 1 d D . P A 2
C25 C 0.115(2) 0.3734(14) 0.630(2) 0.0378(12) Uani 0.5 1 d D . P B 2
H25A H 0.1687 0.3082 0.6458 0.057 Uiso 0.5 1 calc R U P B 2
H25B H 0.1039 0.3820 0.5641 0.057 Uiso 0.5 1 calc R U P B 2
H25C H 0.0344 0.3794 0.6783 0.057 Uiso 0.5 1 calc R U P B 2
C26 C 0.3357(14) 0.4520(19) 0.5371(17) 0.0378(12) Uani 0.5 1 d D . P B 2
H26A H 0.3695 0.5082 0.5257 0.057 Uiso 0.5 1 calc R U P B 2
H26B H 0.3234 0.4471 0.4757 0.057 Uiso 0.5 1 calc R U P B 2
H26C H 0.3931 0.3916 0.5599 0.057 Uiso 0.5 1 calc R U P B 2
C27 C 0.087(2) 0.5896(11) 0.586(2) 0.0378(12) Uani 0.5 1 d D . P B 2
H27A H 0.0061 0.6029 0.6335 0.057 Uiso 0.5 1 calc R U P B 2
H27B H 0.0755 0.5869 0.5229 0.057 Uiso 0.5 1 calc R U P B 2
H27C H 0.1261 0.6420 0.5760 0.057 Uiso 0.5 1 calc R U P B 2
C28 C 0.330(2) 0.6237(10) 0.6939(16) 0.0378(12) Uani 0.5 1 d D . P A 2
H28A H 0.3229 0.6336 0.6267 0.057 Uiso 0.5 1 calc R U P A 2
H28B H 0.4092 0.6319 0.6917 0.057 Uiso 0.5 1 calc R U P A 2
H28C H 0.2631 0.6720 0.7291 0.057 Uiso 0.5 1 calc R U P A 2
C29 C 0.4746(15) 0.4149(16) 0.7154(17) 0.0378(12) Uani 0.5 1 d D . P A 2
H29A H 0.4916 0.3590 0.7680 0.057 Uiso 0.5 1 calc R U P A 2
H29B H 0.5366 0.4520 0.6972 0.057 Uiso 0.5 1 calc R U P A 2
H29C H 0.4775 0.3908 0.6579 0.057 Uiso 0.5 1 calc R U P A 2
C30 C 0.301(2) 0.4950(17) 0.8914(9) 0.0378(12) Uani 0.5 1 d D . P A 2
H30A H 0.2170 0.5313 0.9208 0.057 Uiso 0.5 1 calc R U P A 2
H30B H 0.3601 0.5257 0.8962 0.057 Uiso 0.5 1 calc R U P A 2
H30C H 0.3157 0.4268 0.9266 0.057 Uiso 0.5 1 calc R U P A 2
C59 C 0.367(4) 0.964(3) 0.319(2) 0.071(9) Uiso 0.5 1 d D . P D 3
H59A H 0.4363 0.9351 0.2675 0.086 Uiso 0.5 1 calc R U P D 3
H59B H 0.3577 1.0357 0.3068 0.086 Uiso 0.5 1 calc R U P D 3
C58 C 0.250(3) 0.944(3) 0.319(3) 0.063(8) Uiso 0.5 1 d D . P D 3
H58A H 0.2624 0.9102 0.2653 0.075 Uiso 0.5 1 calc R U P D 3
H58B H 0.1824 1.0052 0.3157 0.075 Uiso 0.5 1 calc R U P D 3
C57 C 0.225(4) 0.878(5) 0.419(3) 0.095(13) Uiso 0.5 1 d D . P D 3
H57A H 0.1969 0.8237 0.4134 0.114 Uiso 0.5 1 calc R U P D 3
H57B H 0.1591 0.9161 0.4662 0.114 Uiso 0.5 1 calc R U P D 3
C61 C 0.206(3) 0.914(3) 0.395(4) 0.063(8) Uiso 0.5 1 d D . P D 4
H61A H 0.1482 0.9556 0.4431 0.075 Uiso 0.5 1 calc R U P D 4
H61B H 0.1628 0.9185 0.3456 0.075 Uiso 0.5 1 calc R U P D 4
C62 C 0.316(4) 0.955(4) 0.344(3) 0.071(9) Uiso 0.5 1 d D . P D 4
H62A H 0.3625 0.9293 0.2825 0.086 Uiso 0.5 1 calc R U P D 4
H62B H 0.2915 1.0272 0.3293 0.086 Uiso 0.5 1 calc R U P D 4
C60 C 0.231(3) 0.809(3) 0.449(4) 0.095(13) Uiso 0.5 1 d D . P D 4
H60A H 0.1702 0.7950 0.5121 0.114 Uiso 0.5 1 calc R U P D 4
H60B H 0.2528 0.7583 0.4079 0.114 Uiso 0.5 1 calc R U P D 4
C55 C 0.5585(17) 0.7669(15) 0.6677(18) 0.087(9) Uani 1 1 d . . . . .
H55A H 0.6066 0.7178 0.7114 0.104 Uiso 1 1 calc R U . . .
H55B H 0.5370 0.7316 0.6292 0.104 Uiso 1 1 calc R U . . .
C54 C 0.7387(15) 0.7828(12) 0.5433(13) 0.046(4) Uani 1 1 d . . . . .
H54A H 0.7192 0.7487 0.5026 0.055 Uiso 1 1 calc R U . . .
H54B H 0.7887 0.7326 0.5851 0.055 Uiso 1 1 calc R U . . .
C53 C 0.8092(13) 0.8502(11) 0.4801(11) 0.033(4) Uani 1 1 d . . . . .
H53A H 0.8231 0.8885 0.5202 0.039 Uiso 1 1 calc R U . . .
H53B H 0.8904 0.8131 0.4451 0.039 Uiso 1 1 calc R U . . .
C52 C 0.8122(14) 0.9816(11) 0.3497(11) 0.032(4) Uani 1 1 d . . . . .
H52A H 0.8926 0.9469 0.3113 0.039 Uiso 1 1 calc R U . . .
H52B H 0.8271 1.0205 0.3886 0.039 Uiso 1 1 calc R U . . .
C51 C 0.7364(15) 1.0476(13) 0.2824(11) 0.043(4) Uani 1 1 d . . . . .
H51A H 0.7854 1.0893 0.2307 0.052 Uiso 1 1 calc R U . . .
H51B H 0.7134 1.0075 0.2499 0.052 Uiso 1 1 calc R U . . .
C50 C 0.557(2) 1.1736(16) 0.2717(16) 0.092(9) Uani 1 1 d . . . . .
H50A H 0.5355 1.1366 0.2353 0.110 Uiso 1 1 calc R U . . .
H50B H 0.6052 1.2182 0.2233 0.110 Uiso 1 1 calc R U . . .
C56 C 0.339(2) 0.8363(17) 0.457(2) 0.098(9) Uiso 1 1 d D . . . .
H56A H 0.3192 0.8224 0.5294 0.118 Uiso 1 1 calc R U . D 3
H56B H 0.3937 0.7768 0.4302 0.118 Uiso 1 1 calc R U . D 3
K002 K 0.5000 1.0000 0.5000 0.0368(12) Uani 1 2 d S . P D .
N1 N 0.0000 0.5000 1.0000 0.020(3) Uani 1 2 d S . P A .
N2 N 0.1897(7) 0.2484(6) 0.9726(6) 0.025(3) Uani 1 1 d D . . . .
N3 N -0.0960(8) 0.3666(5) 0.8663(5) 0.022(3) Uani 1 1 d D . . . .
N4 N 0.1889(7) 0.4738(6) 0.7476(6) 0.027(3) Uani 1 1 d D . . . .
O3 O 0.7476(9) 0.9136(7) 0.4125(7) 0.031(2) Uani 1 1 d . . . . .
O1 O 0.3883(15) 0.9202(10) 0.4145(10) 0.075(5) Uani 1 1 d D . . . .
O2 O 0.6300(10) 1.1072(8) 0.3338(8) 0.045(3) Uani 1 1 d . . . . .
O4 O 0.6284(10) 0.8311(8) 0.6039(9) 0.048(3) Uani 1 1 d . . . . .
Th01 Th 0.06907(5) 0.40095(4) 0.90025(4) 0.01678(14) Uani 1 1 d . . . . .


_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
Si1 N2 1.739(7) . ?
Si1 C3 1.868(8) . ?
Si1 C1 1.869(8) . ?
Si1 C2 1.874(8) . ?
Si1 Th01 3.503(6) . ?
Si2 N2 1.718(7) . ?
Si2 C6 1.866(8) . ?
Si2 C4 1.866(8) . ?
Si2 C5 1.867(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
Si11 N4 1.718(7) . ?
Si11 C33 1.863(8) . ?
Si11 C32 1.867(8) . ?
Si11 C31 1.871(8) . ?
Si12 N4 1.750(7) . ?
Si12 C34 1.870(8) . ?
Si12 C35 1.870(8) . ?
Si12 C36 1.873(8) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
Si7 N3 1.732(7) . ?
Si7 C20 1.867(8) . ?
Si7 C21 1.867(8) . ?
Si7 C19 1.868(8) . ?
Si8 N3 1.718(7) . ?
Si8 C23 1.866(8) . ?
Si8 C24 1.868(8) . ?
Si8 C22 1.872(8) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
Si3 N2 1.716(7) . ?
Si3 C7 1.865(8) . ?
Si3 C8 1.866(8) . ?
Si3 C9 1.868(8) . ?
Si4 N2 1.744(7) . ?
Si4 C11 1.868(8) . ?
Si4 C12 1.869(8) . ?
Si4 C10 1.872(8) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
Si5 N3 1.722(7) . ?
Si5 C15 1.869(8) . ?
Si5 C13 1.870(8) . ?
Si5 C14 1.872(8) . ?
Si6 N3 1.733(7) . ?
Si6 C16 1.866(8) . ?
Si6 C18 1.868(8) . ?
Si6 C17 1.870(8) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
Si9 N4 1.718(7) . ?
Si9 C27 1.864(8) . ?
Si9 C26 1.867(8) . ?
Si9 C25 1.868(8) . ?
Si10 N4 1.742(7) . ?
Si10 C30 1.871(8) . ?
Si10 C28 1.871(8) . ?
Si10 C29 1.874(8) . ?
Si10 Th01 3.486(8) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C59 O1 1.44(2) . ?
C59 C58 1.51(2) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C58 C57 1.51(2) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C57 C56 1.51(2) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C61 C60 1.51(2) . ?
C61 C62 1.51(2) . ?
C61 C56 1.96(5) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 O1 1.44(2) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C60 C56 1.51(2) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C55 O4 1.41(2) . ?
C55 C50 1.51(3) 2_676 ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C54 O4 1.410(19) . ?
C54 C53 1.44(2) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C53 O3 1.385(16) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C52 O3 1.403(17) . ?
C52 C51 1.49(2) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C51 O2 1.395(18) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C50 O2 1.42(2) . ?
C50 C55 1.51(3) 2_676 ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C56 O1 1.43(2) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
K002 O1 2.746(14) . ?
K002 O1 2.746(14) 2_676 ?
K002 O4 2.796(11) . ?
K002 O4 2.796(11) 2_676 ?
K002 O2 2.800(10) . ?
K002 O2 2.800(10) 2_676 ?
K002 O3 2.815(10) 2_676 ?
K002 O3 2.815(10) . ?
N1 Th01 2.1167(7) 2_567 ?
N1 Th01 2.1167(7) . ?
N2 Th01 2.412(8) . ?
N3 Th01 2.399(8) . ?
N4 Th01 2.406(9) . ?

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
N2 Si1 C3 108.5(9) . . ?
N2 Si1 C1 111.1(10) . . ?
C3 Si1 C1 105.8(5) . . ?
N2 Si1 C2 119.8(10) . . ?
C3 Si1 C2 105.4(5) . . ?
C1 Si1 C2 105.3(5) . . ?
N2 Si1 Th01 38.9(3) . . ?
C3 Si1 Th01 71.1(9) . . ?
C1 Si1 Th01 132.8(8) . . ?
C2 Si1 Th01 121.1(8) . . ?
N2 Si2 C6 106.9(10) . . ?
N2 Si2 C4 113.9(10) . . ?
C6 Si2 C4 106.0(5) . . ?
N2 Si2 C5 117.6(10) . . ?
C6 Si2 C5 106.0(5) . . ?
C4 Si2 C5 105.7(5) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N4 Si11 C33 111.3(10) . . ?
N4 Si11 C32 110.6(10) . . ?
C33 Si11 C32 106.3(5) . . ?
N4 Si11 C31 116.7(10) . . ?
C33 Si11 C31 105.7(5) . . ?
C32 Si11 C31 105.6(5) . . ?
N4 Si12 C34 114.2(9) . . ?
N4 Si12 C35 109.6(9) . . ?
C34 Si12 C35 105.7(5) . . ?
N4 Si12 C36 116.0(10) . . ?
C34 Si12 C36 105.3(5) . . ?
C35 Si12 C36 105.2(5) . . ?
Si11 C31 H31A 109.5 . . ?
Si11 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si11 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si11 C32 H32A 109.5 . . ?
Si11 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si11 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si11 C33 H33A 109.5 . . ?
Si11 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si11 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si12 C34 H34A 109.5 . . ?
Si12 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si12 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si12 C35 H35A 109.5 . . ?
Si12 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si12 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si12 C36 H36A 109.5 . . ?
Si12 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si12 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N3 Si7 C20 108.9(9) . . ?
N3 Si7 C21 115.8(10) . . ?
C20 Si7 C21 105.8(5) . . ?
N3 Si7 C19 113.9(9) . . ?
C20 Si7 C19 105.9(5) . . ?
C21 Si7 C19 105.8(5) . . ?
N3 Si8 C23 111.6(10) . . ?
N3 Si8 C24 111.8(10) . . ?
C23 Si8 C24 105.9(5) . . ?
N3 Si8 C22 115.8(10) . . ?
C23 Si8 C22 105.5(5) . . ?
C24 Si8 C22 105.5(5) . . ?
Si7 C19 H19A 109.5 . . ?
Si7 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si7 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si7 C20 H20A 109.5 . . ?
Si7 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si7 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si7 C21 H21A 109.5 . . ?
Si7 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si7 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si8 C22 H22A 109.5 . . ?
Si8 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si8 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si8 C23 H23A 109.5 . . ?
Si8 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si8 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si8 C24 H24A 109.5 . . ?
Si8 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si8 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 Si3 C7 111.1(10) . . ?
N2 Si3 C8 111.2(10) . . ?
C7 Si3 C8 106.2(5) . . ?
N2 Si3 C9 116.1(10) . . ?
C7 Si3 C9 105.7(5) . . ?
C8 Si3 C9 105.9(5) . . ?
N2 Si4 C11 109.4(10) . . ?
N2 Si4 C12 116.6(10) . . ?
C11 Si4 C12 105.6(5) . . ?
N2 Si4 C10 113.3(10) . . ?
C11 Si4 C10 105.7(5) . . ?
C12 Si4 C10 105.5(5) . . ?
Si3 C7 H7A 109.5 . . ?
Si3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si3 C8 H8A 109.5 . . ?
Si3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si3 C9 H9A 109.5 . . ?
Si3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si4 C10 H10A 109.5 . . ?
Si4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si4 C11 H11A 109.5 . . ?
Si4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si4 C12 H12A 109.5 . . ?
Si4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 Si5 C15 114.4(10) . . ?
N3 Si5 C13 110.1(10) . . ?
C15 Si5 C13 105.5(5) . . ?
N3 Si5 C14 115.2(10) . . ?
C15 Si5 C14 105.5(5) . . ?
C13 Si5 C14 105.3(5) . . ?
N3 Si6 C16 108.2(10) . . ?
N3 Si6 C18 117.0(10) . . ?
C16 Si6 C18 105.8(5) . . ?
N3 Si6 C17 113.5(10) . . ?
C16 Si6 C17 105.9(5) . . ?
C18 Si6 C17 105.7(5) . . ?
Si5 C13 H13A 109.5 . . ?
Si5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si5 C14 H14A 109.5 . . ?
Si5 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si5 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si5 C15 H15A 109.5 . . ?
Si5 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si5 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si6 C16 H16A 109.5 . . ?
Si6 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si6 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si6 C17 H17A 109.5 . . ?
Si6 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si6 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si6 C18 H18A 109.5 . . ?
Si6 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si6 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N4 Si9 C27 107.6(10) . . ?
N4 Si9 C26 116.4(10) . . ?
C27 Si9 C26 106.1(5) . . ?
N4 Si9 C25 114.2(10) . . ?
C27 Si9 C25 106.1(5) . . ?
C26 Si9 C25 105.8(5) . . ?
N4 Si10 C30 109.5(10) . . ?
N4 Si10 C28 110.4(10) . . ?
C30 Si10 C28 105.5(5) . . ?
N4 Si10 C29 119.9(10) . . ?
C30 Si10 C29 105.3(5) . . ?
C28 Si10 C29 105.1(5) . . ?
N4 Si10 Th01 39.3(3) . . ?
C30 Si10 Th01 71.9(9) . . ?
C28 Si10 Th01 132.6(8) . . ?
C29 Si10 Th01 121.5(8) . . ?
Si9 C25 H25A 109.5 . . ?
Si9 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si9 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si9 C26 H26A 109.5 . . ?
Si9 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si9 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si9 C27 H27A 109.5 . . ?
Si9 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si9 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si10 C28 H28A 109.5 . . ?
Si10 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si10 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si10 C29 H29A 109.5 . . ?
Si10 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si10 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si10 C30 H30A 109.5 . . ?
Si10 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si10 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O1 C59 C58 107(2) . . ?
O1 C59 H59A 110.2 . . ?
C58 C59 H59A 110.2 . . ?
O1 C59 H59B 110.2 . . ?
C58 C59 H59B 110.2 . . ?
H59A C59 H59B 108.5 . . ?
C59 C58 C57 99(3) . . ?
C59 C58 H58A 111.9 . . ?
C57 C58 H58A 111.9 . . ?
C59 C58 H58B 111.9 . . ?
C57 C58 H58B 111.9 . . ?
H58A C58 H58B 109.6 . . ?
C58 C57 C56 112(3) . . ?
C58 C57 H57A 109.2 . . ?
C56 C57 H57A 109.2 . . ?
C58 C57 H57B 109.2 . . ?
C56 C57 H57B 109.2 . . ?
H57A C57 H57B 107.9 . . ?
C60 C61 C62 116(3) . . ?
C60 C61 C56 49.5(14) . . ?
C62 C61 C56 71(2) . . ?
C60 C61 H61A 108.3 . . ?
C62 C61 H61A 108.3 . . ?
C56 C61 H61A 104.7 . . ?
C60 C61 H61B 108.3 . . ?
C62 C61 H61B 108.3 . . ?
C56 C61 H61B 145.9 . . ?
H61A C61 H61B 107.4 . . ?
O1 C62 C61 104(3) . . ?
O1 C62 H62A 111.0 . . ?
C61 C62 H62A 111.0 . . ?
O1 C62 H62B 111.0 . . ?
C61 C62 H62B 111.0 . . ?
H62A C62 H62B 109.0 . . ?
C56 C60 C61 81(3) . . ?
C56 C60 H60A 115.1 . . ?
C61 C60 H60A 115.1 . . ?
C56 C60 H60B 115.1 . . ?
C61 C60 H60B 115.1 . . ?
H60A C60 H60B 112.2 . . ?
O4 C55 C50 108.6(17) . 2_676 ?
O4 C55 H55A 110.0 . . ?
C50 C55 H55A 110.0 2_676 . ?
O4 C55 H55B 110.0 . . ?
C50 C55 H55B 110.0 2_676 . ?
H55A C55 H55B 108.4 . . ?
O4 C54 C53 111.8(14) . . ?
O4 C54 H54A 109.3 . . ?
C53 C54 H54A 109.3 . . ?
O4 C54 H54B 109.3 . . ?
C53 C54 H54B 109.3 . . ?
H54A C54 H54B 107.9 . . ?
O3 C53 C54 110.4(13) . . ?
O3 C53 H53A 109.6 . . ?
C54 C53 H53A 109.6 . . ?
O3 C53 H53B 109.6 . . ?
C54 C53 H53B 109.6 . . ?
H53A C53 H53B 108.1 . . ?
O3 C52 C51 108.0(13) . . ?
O3 C52 H52A 110.1 . . ?
C51 C52 H52A 110.1 . . ?
O3 C52 H52B 110.1 . . ?
C51 C52 H52B 110.1 . . ?
H52A C52 H52B 108.4 . . ?
O2 C51 C52 111.0(13) . . ?
O2 C51 H51A 109.4 . . ?
C52 C51 H51A 109.4 . . ?
O2 C51 H51B 109.4 . . ?
C52 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?
O2 C50 C55 110.1(18) . 2_676 ?
O2 C50 H50A 109.6 . . ?
C55 C50 H50A 109.6 2_676 . ?
O2 C50 H50B 109.6 . . ?
C55 C50 H50B 109.6 2_676 . ?
H50A C50 H50B 108.2 . . ?
O1 C56 C60 134(2) . . ?
O1 C56 C57 96(3) . . ?
O1 C56 C61 84.6(15) . . ?
C60 C56 C61 49.5(14) . . ?
O1 C56 H56A 112.5 . . ?
C57 C56 H56A 112.5 . . ?
O1 C56 H56B 112.5 . . ?
C57 C56 H56B 112.5 . . ?
H56A C56 H56B 110.0 . . ?
O1 K002 O1 180.0 . 2_676 ?
O1 K002 O4 101.2(4) . . ?
O1 K002 O4 78.8(4) 2_676 . ?
O1 K002 O4 78.8(4) . 2_676 ?
O1 K002 O4 101.2(4) 2_676 2_676 ?
O4 K002 O4 180.0 . 2_676 ?
O1 K002 O2 100.8(4) . . ?
O1 K002 O2 79.2(4) 2_676 . ?
O4 K002 O2 119.6(3) . . ?
O4 K002 O2 60.4(3) 2_676 . ?
O1 K002 O2 79.2(4) . 2_676 ?
O1 K002 O2 100.8(4) 2_676 2_676 ?
O4 K002 O2 60.4(3) . 2_676 ?
O4 K002 O2 119.6(3) 2_676 2_676 ?
O2 K002 O2 180.0 . 2_676 ?
O1 K002 O3 80.8(4) . 2_676 ?
O1 K002 O3 99.2(4) 2_676 2_676 ?
O4 K002 O3 119.4(3) . 2_676 ?
O4 K002 O3 60.6(3) 2_676 2_676 ?
O2 K002 O3 119.3(3) . 2_676 ?
O2 K002 O3 60.7(3) 2_676 2_676 ?
O1 K002 O3 99.2(4) . . ?
O1 K002 O3 80.8(4) 2_676 . ?
O4 K002 O3 60.6(3) . . ?
O4 K002 O3 119.4(3) 2_676 . ?
O2 K002 O3 60.7(3) . . ?
O2 K002 O3 119.3(3) 2_676 . ?
O3 K002 O3 180.0 2_676 . ?
Th01 N1 Th01 180.00(2) 2_567 . ?
Si2 N2 Si1 117.8(6) . . ?
Si3 N2 Si4 115.3(6) . . ?
Si3 N2 Th01 125.2(5) . . ?
Si2 N2 Th01 125.5(4) . . ?
Si1 N2 Th01 114.1(4) . . ?
Si4 N2 Th01 119.0(5) . . ?
Si8 N3 Si7 116.8(6) . . ?
Si5 N3 Si6 116.2(6) . . ?
Si8 N3 Th01 126.8(4) . . ?
Si5 N3 Th01 127.1(5) . . ?
Si7 N3 Th01 116.3(4) . . ?
Si6 N3 Th01 116.6(4) . . ?
Si9 N4 Si10 118.0(6) . . ?
Si11 N4 Si12 116.4(6) . . ?
Si11 N4 Th01 124.7(5) . . ?
Si9 N4 Th01 125.5(5) . . ?
Si10 N4 Th01 113.4(5) . . ?
Si12 N4 Th01 118.6(4) . . ?
C53 O3 C52 112.5(11) . . ?
C53 O3 K002 112.8(8) . . ?
C52 O3 K002 113.6(8) . . ?
C56 O1 C62 92(2) . . ?
C56 O1 C59 111(2) . . ?
C56 O1 K002 127.1(13) . . ?
C62 O1 K002 137(2) . . ?
C59 O1 K002 121.8(18) . . ?
C51 O2 C50 112.8(14) . . ?
C51 O2 K002 112.5(9) . . ?
C50 O2 K002 114.7(11) . . ?
C55 O4 C54 113.1(14) . . ?
C55 O4 K002 116.0(10) . . ?
C54 O4 K002 112.7(9) . . ?
N1 Th01 N3 110.82(18) . . ?
N1 Th01 N4 109.25(18) . . ?
N3 Th01 N4 107.9(2) . . ?
N1 Th01 N2 109.07(19) . . ?
N3 Th01 N2 108.1(2) . . ?
N4 Th01 N2 111.7(2) . . ?
N1 Th01 Si10 95.45(15) . . ?
N3 Th01 Si10 135.1(2) . . ?
N4 Th01 Si10 27.29(18) . . ?
N2 Th01 Si10 95.9(2) . . ?
N1 Th01 Si1 95.17(11) . . ?
N3 Th01 Si1 135.0(2) . . ?
N4 Th01 Si1 96.39(19) . . ?
N2 Th01 Si1 26.94(16) . . ?

_refine_diff_density_max         1.246
_refine_diff_density_min         -2.456
_refine_diff_density_rms         0.264

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

data_complex_2
_database_code_depnum_ccdc_archive 'CCDC 1911148'
loop_
_audit_author_name
_audit_author_address
'Guang Wu'
;UCSB
United States of America
;
_audit_update_record             
;
2019-04-18 deposited with the CCDC.	2019-06-04 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            'C18 H56 N4 Si6 Th'
_chemical_formula_weight         729.24

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'
N N 0.0061 0.0033 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c :H'
_space_group_name_Hall           '-R 3 2"c'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   18.497(6)
_cell_length_b                   18.497(6)
_cell_length_c                   16.973(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5029(3)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    895
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      17.4

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_F_000             2196
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    4.674
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6474
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8880
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_av_R_equivalents  0.1041
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.202
_diffrn_reflns_theta_max         24.449
_diffrn_reflns_theta_full        24.449
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             930
_reflns_number_gt                666
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0001P)²+716.2777P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         930
_refine_ls_number_parameters     70
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0714
_refine_ls_wR_factor_ref         0.1935
_refine_ls_wR_factor_gt          0.1843
_refine_ls_goodness_of_fit_ref   1.406
_refine_ls_restrained_S_all      1.377
_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
Si1 Si 0.5767(7) 0.1404(5) 0.4324(6) 0.021(2) Uani 0.5 1 d D . P . .
Si2 Si 0.6572(5) 0.1426(5) 0.3687(5) 0.016(2) Uani 0.5 1 d D . P . .
C1 C 0.4946(15) 0.1049(16) 0.5127(12) 0.027(6) Uani 0.5 1 d D . P A 1
C2 C 0.6811(14) 0.2046(16) 0.4834(14) 0.027(6) Uani 0.5 1 d D . P A 1
C3 C 0.5745(17) 0.0427(13) 0.3951(16) 0.030(10) Uani 0.5 1 d D . P A 1
C5 C 0.7255(15) 0.1575(16) 0.4576(13) 0.029(6) Uani 0.5 1 d D . P A 2
C4 C 0.6395(16) 0.0439(12) 0.3183(16) 0.029(6) Uani 0.5 1 d D . P A 2
H4A H 0.6328 0.0483 0.2615 0.044 Uiso 0.5 1 calc R U P A 2
H4B H 0.5891 -0.0040 0.3395 0.044 Uiso 0.5 1 calc R U P A 2
H4C H 0.6876 0.0364 0.3276 0.044 Uiso 0.5 1 calc R U P A 2
C6 C 0.5520(13) 0.1192(17) 0.4092(16) 0.029(6) Uani 0.5 1 d D . P A 2
Th1 Th 0.6667 0.3333 0.3333 0.0178(5) Uani 1 6 d DS T P A .
N1 N 0.6667 0.3333 0.465(3) 0.038(13) Uani 0.5001 3 d S T P . .
N2 N 0.5610(10) 0.1944(12) 0.3591(7) 0.017(6) Uani 0.5 1 d D . P A .


_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
Si1 C6 0.58(3) . ?
Si1 N2 1.708(12) . ?
Si1 C1 1.897(18) . ?
Si1 C3 1.897(17) . ?
Si1 C2 1.897(18) . ?
Si1 Th1 3.520(8) . ?
Si2 N2 1.714(12) 33_545 ?
Si2 C4 1.891(17) . ?
Si2 C6 1.898(18) . ?
Si2 C5 1.898(18) . ?
Si2 C2 2.19(3) . ?
Si2 Th1 3.496(8) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
Th1 N1 2.24(6) . ?
Th1 N1 2.24(6) 31_655 ?
Th1 N2 2.364(19) 32 ?
Th1 N2 2.364(19) 31_655 ?
Th1 N2 2.364(19) 2_655 ?
Th1 N2 2.364(19) 3_665 ?
Th1 N2 2.364(19) 33_545 ?
Th1 N2 2.364(19) . ?
Th1 Si2 3.496(8) 31_655 ?
Th1 Si2 3.496(8) 2_655 ?
Th1 Si2 3.496(8) 32 ?
N2 Si2 1.714(12) 32 ?

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
C6 Si1 N2 66(4) . . ?
N2 Si1 C1 112.7(7) . . ?
N2 Si1 C3 112.7(7) . . ?
C1 Si1 C3 106.1(7) . . ?
N2 Si1 C2 112.6(7) . . ?
C1 Si1 C2 106.1(7) . . ?
C3 Si1 C2 106.1(7) . . ?
C6 Si1 Th1 100(3) . . ?
N2 Si1 Th1 36.1(5) . . ?
C1 Si1 Th1 125.9(8) . . ?
C3 Si1 Th1 125.5(8) . . ?
C2 Si1 Th1 76.5(8) . . ?
N2 Si2 C4 113.0(7) 33_545 . ?
N2 Si2 C6 112.2(7) 33_545 . ?
C4 Si2 C6 106.4(7) . . ?
N2 Si2 C5 112.3(7) 33_545 . ?
C4 Si2 C5 106.4(7) . . ?
C6 Si2 C5 106.1(7) . . ?
N2 Si2 C2 100.2(8) 33_545 . ?
N2 Si2 Th1 37.0(6) 33_545 . ?
C4 Si2 Th1 142.6(8) . . ?
C6 Si2 Th1 79.7(9) . . ?
C5 Si2 Th1 107.2(8) . . ?
C2 Si2 Th1 74.3(7) . . ?
Si1 C2 Si2 52.4(6) . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si1 C6 Si2 74(2) . . ?
N1 Th1 N1 180.0 . 31_655 ?
N1 Th1 N2 100.7(3) . 32 ?
N1 Th1 N2 79.3(3) 31_655 32 ?
N1 Th1 N2 100.7(3) . 31_655 ?
N1 Th1 N2 79.3(3) 31_655 31_655 ?
N2 Th1 N2 116.66(19) 32 31_655 ?
N1 Th1 N2 79.3(3) . 2_655 ?
N1 Th1 N2 100.7(3) 31_655 2_655 ?
N2 Th1 N2 180.0 32 2_655 ?
N2 Th1 N2 63.34(19) 31_655 2_655 ?
N1 Th1 N2 79.3(3) . 3_665 ?
N1 Th1 N2 100.7(3) 31_655 3_665 ?
N2 Th1 N2 63.34(19) 32 3_665 ?
N2 Th1 N2 63.34(19) 31_655 3_665 ?
N2 Th1 N2 116.66(19) 2_655 3_665 ?
N1 Th1 N2 100.7(3) . 33_545 ?
N1 Th1 N2 79.3(3) 31_655 33_545 ?
N2 Th1 N2 116.66(19) 32 33_545 ?
N2 Th1 N2 116.66(19) 31_655 33_545 ?
N2 Th1 N2 63.34(19) 2_655 33_545 ?
N2 Th1 N2 180.0 3_665 33_545 ?
N1 Th1 N2 79.3(3) . . ?
N1 Th1 N2 100.7(3) 31_655 . ?
N2 Th1 N2 63.34(19) 32 . ?
N2 Th1 N2 180.0 31_655 . ?
N2 Th1 N2 116.66(19) 2_655 . ?
N2 Th1 N2 116.66(19) 3_665 . ?
N2 Th1 N2 63.34(19) 33_545 . ?
N1 Th1 Si2 99.89(15) . 31_655 ?
N1 Th1 Si2 80.12(15) 31_655 31_655 ?
N2 Th1 Si2 74.4(4) 32 31_655 ?
N2 Th1 Si2 43.5(4) 31_655 31_655 ?
N2 Th1 Si2 105.6(4) 2_655 31_655 ?
N2 Th1 Si2 25.86(19) 3_665 31_655 ?
N2 Th1 Si2 154.14(19) 33_545 31_655 ?
N2 Th1 Si2 136.5(4) . 31_655 ?
N1 Th1 Si2 80.11(15) . . ?
N1 Th1 Si2 99.88(15) 31_655 . ?
N2 Th1 Si2 105.6(4) 32 . ?
N2 Th1 Si2 136.5(4) 31_655 . ?
N2 Th1 Si2 74.4(4) 2_655 . ?
N2 Th1 Si2 154.14(19) 3_665 . ?
N2 Th1 Si2 25.86(19) 33_545 . ?
N2 Th1 Si2 43.5(4) . . ?
Si2 Th1 Si2 180.0 31_655 . ?
N1 Th1 Si2 80.11(15) . 2_655 ?
N1 Th1 Si2 99.89(15) 31_655 2_655 ?
N2 Th1 Si2 136.5(4) 32 2_655 ?
N2 Th1 Si2 25.86(19) 31_655 2_655 ?
N2 Th1 Si2 43.5(4) 2_655 2_655 ?
N2 Th1 Si2 74.4(4) 3_665 2_655 ?
N2 Th1 Si2 105.6(4) 33_545 2_655 ?
N2 Th1 Si2 154.14(19) . 2_655 ?
Si2 Th1 Si2 62.88(9) 31_655 2_655 ?
Si2 Th1 Si2 117.11(9) . 2_655 ?
N1 Th1 Si2 99.89(15) . 32 ?
N1 Th1 Si2 80.11(15) 31_655 32 ?
N2 Th1 Si2 43.5(4) 32 32 ?
N2 Th1 Si2 154.14(19) 31_655 32 ?
N2 Th1 Si2 136.5(4) 2_655 32 ?
N2 Th1 Si2 105.6(4) 3_665 32 ?
N2 Th1 Si2 74.4(4) 33_545 32 ?
N2 Th1 Si2 25.86(19) . 32 ?
Si2 Th1 Si2 117.12(9) 31_655 32 ?
Si2 Th1 Si2 62.89(9) . 32 ?
Si2 Th1 Si2 180.0 2_655 32 ?
Si1 N2 Si2 124.0(11) . 32 ?
Si1 N2 Th1 118.7(6) . . ?
Si2 N2 Th1 117.2(6) 32 . ?

_refine_diff_density_max         0.796
_refine_diff_density_min         -1.627
_refine_diff_density_rms         0.237

