# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_ch0801
_database_code_depnum_ccdc_archive 'CCDC 747048'
_audit_update_record             
;
2015-08-26 deposited with the CCDC.
2015-09-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
 C96 H125 N4 O3 B Si U, C24 H20 B, 0.5(C5 H12), C H2 Cl2
;
_chemical_formula_sum            'C99.50 H133 B Cl2 N4 O3 Si U'
_chemical_formula_weight         1780.93

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'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  -P1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.1844(7)
_cell_length_b                   17.476(3)
_cell_length_c                   19.116(3)
_cell_angle_alpha                94.215(13)
_cell_angle_beta                 95.920(6)
_cell_angle_gamma                111.501(5)
_cell_volume                     4967.3(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    159
_cell_measurement_theta_min      6.00
_cell_measurement_theta_max      20.00

_exptl_crystal_description       block
_exptl_crystal_colour            'dark brown'
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1854
_exptl_absorpt_coefficient_mu    1.746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.648
_exptl_absorpt_correction_T_max  0.730
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       
;
 ω-rotations with 1.90 ° and 199 sec per frame
;
_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            104736
_diffrn_reflns_av_R_equivalents  0.1335
_diffrn_reflns_av_sigmaI/netI    0.1170
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.48
_diffrn_reflns_theta_max         27.00
_reflns_number_total             21620
_reflns_number_gt                15299
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Bruker-Nonius, 2002)'
_computing_cell_refinement       'EVALCCD (Duisenberg, 2003)'
_computing_data_reduction        'EVALCCD (Duisenberg, 2003)'
_computing_structure_solution    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_refinement  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'SHELXTL 6.12 (Bruker AXS, 2002)'

_refine_special_details          SQUEEZE

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0607P)²+0.0000P] 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         21620
_refine_ls_number_parameters     1036
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0560
_refine_ls_wR_factor_ref         0.1246
_refine_ls_wR_factor_gt          0.1133
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_restrained_S_all      0.987
_refine_ls_shift/su_max          0.004
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.669717(13) 0.836490(12) 0.724589(11) 0.02013(6) Uani 1 1 d . . .
Si1 Si 0.44030(10) 0.74090(10) 0.63065(9) 0.0319(4) Uani 1 1 d . . .
O1 O 0.6341(2) 0.7219(2) 0.76554(18) 0.0250(8) Uani 1 1 d . . .
O2 O 0.7141(2) 0.8437(2) 0.62304(18) 0.0243(8) Uani 1 1 d . . .
O3 O 0.6335(2) 0.9284(2) 0.77546(18) 0.0251(8) Uani 1 1 d . . .
N1 N 0.8131(2) 0.7987(2) 0.7449(2) 0.0209(9) Uani 1 1 d . . .
N2 N 0.8211(3) 0.9632(2) 0.7303(2) 0.0220(9) Uani 1 1 d . . .
N3 N 0.7628(3) 0.8866(2) 0.8536(2) 0.0229(9) Uani 1 1 d . . .
N4 N 0.5507(3) 0.7946(2) 0.6743(2) 0.0244(9) Uani 1 1 d . . .
C1 C 0.8797(3) 0.8503(3) 0.7031(3) 0.0258(12) Uani 1 1 d . . .
H1A H 0.8560 0.8348 0.6520 0.031 Uiso 1 1 calc R . .
H1B H 0.9354 0.8390 0.7114 0.031 Uiso 1 1 calc R . .
C2 C 0.9019(3) 0.9429(3) 0.7224(3) 0.0278(12) Uani 1 1 d . . .
H2A H 0.9436 0.9622 0.7674 0.033 Uiso 1 1 calc R . .
H2B H 0.9331 0.9735 0.6851 0.033 Uiso 1 1 calc R . .
C3 C 0.8360(3) 1.0167(3) 0.7995(3) 0.0252(11) Uani 1 1 d . . .
H3A H 0.8932 1.0650 0.8029 0.030 Uiso 1 1 calc R . .
H3B H 0.7871 1.0378 0.8006 0.030 Uiso 1 1 calc R . .
C4 C 0.8388(3) 0.9698(3) 0.8621(3) 0.0257(11) Uani 1 1 d . . .
H4A H 0.8965 0.9618 0.8684 0.031 Uiso 1 1 calc R . .
H4B H 0.8360 1.0031 0.9053 0.031 Uiso 1 1 calc R . .
C5 C 0.7971(3) 0.8223(3) 0.8731(3) 0.0229(11) Uani 1 1 d . . .
H5A H 0.7459 0.7701 0.8755 0.027 Uiso 1 1 calc R . .
H5B H 0.8333 0.8401 0.9206 0.027 Uiso 1 1 calc R . .
C6 C 0.8544(3) 0.8066(3) 0.8200(3) 0.0257(12) Uani 1 1 d . . .
H6A H 0.9137 0.8528 0.8278 0.031 Uiso 1 1 calc R . .
H6B H 0.8641 0.7552 0.8283 0.031 Uiso 1 1 calc R . .
C7 C 0.7794(3) 0.7112(3) 0.7108(3) 0.0272(12) Uani 1 1 d . . .
H7A H 0.8314 0.6983 0.6991 0.033 Uiso 1 1 calc R . .
H7B H 0.7410 0.7067 0.6656 0.033 Uiso 1 1 calc R . .
C8 C 0.7269(3) 0.6470(3) 0.7542(3) 0.0262(12) Uani 1 1 d . . .
C9 C 0.6496(3) 0.6516(3) 0.7783(3) 0.0228(11) Uani 1 1 d . . .
C10 C 0.5955(3) 0.5885(3) 0.8139(3) 0.0221(11) Uani 1 1 d . . .
C11 C 0.6258(3) 0.5242(3) 0.8251(3) 0.0296(12) Uani 1 1 d . . .
H11A H 0.5902 0.4809 0.8491 0.036 Uiso 1 1 calc R . .
C12 C 0.7022(3) 0.5182(3) 0.8043(3) 0.0295(12) Uani 1 1 d . . .
C13 C 0.7524(4) 0.5820(3) 0.7673(3) 0.0304(13) Uani 1 1 d . . .
H13A H 0.8052 0.5802 0.7509 0.037 Uiso 1 1 calc R . .
C14 C 0.5045(3) 0.5803(3) 0.8378(3) 0.0253(11) Uani 1 1 d . . .
C15 C 0.3380(4) 0.4865(4) 0.8170(4) 0.0457(17) Uani 1 1 d . . .
H15A H 0.2927 0.4361 0.7876 0.055 Uiso 1 1 calc R . .
C16 C 0.3801(4) 0.6365(4) 0.8503(3) 0.0373(14) Uani 1 1 d . . .
H16A H 0.3627 0.6851 0.8435 0.045 Uiso 1 1 calc R . .
C17 C 0.4095(4) 0.5491(4) 0.9391(3) 0.0458(16) Uani 1 1 d . . .
H17A H 0.4110 0.5397 0.9901 0.055 Uiso 1 1 calc R . .
C18 C 0.4320(4) 0.5030(4) 0.7943(3) 0.0397(15) Uani 1 1 d . . .
H18A H 0.4481 0.4542 0.8007 0.048 Uiso 1 1 calc R . .
H18B H 0.4297 0.5106 0.7434 0.048 Uiso 1 1 calc R . .
C19 C 0.4748(4) 0.6532(3) 0.8300(3) 0.0346(13) Uani 1 1 d . . .
H19A H 0.4754 0.6656 0.7804 0.041 Uiso 1 1 calc R . .
H19B H 0.5185 0.7027 0.8605 0.041 Uiso 1 1 calc R . .
C20 C 0.5045(4) 0.5674(4) 0.9171(3) 0.0426(15) Uani 1 1 d . . .
H20A H 0.5484 0.6177 0.9464 0.051 Uiso 1 1 calc R . .
H20B H 0.5231 0.5205 0.9259 0.051 Uiso 1 1 calc R . .
C21 C 0.3139(4) 0.5596(4) 0.8052(4) 0.0488(17) Uani 1 1 d . . .
H21A H 0.2529 0.5489 0.8171 0.059 Uiso 1 1 calc R . .
H21B H 0.3136 0.5683 0.7546 0.059 Uiso 1 1 calc R . .
C22 C 0.3438(5) 0.4716(4) 0.8938(4) 0.0532(18) Uani 1 1 d . . .
H22A H 0.3638 0.4250 0.8996 0.064 Uiso 1 1 calc R . .
H22B H 0.2838 0.4566 0.9092 0.064 Uiso 1 1 calc R . .
C23 C 0.3840(4) 0.6208(4) 0.9290(3) 0.0456(16) Uani 1 1 d . . .
H23A H 0.4283 0.6707 0.9586 0.055 Uiso 1 1 calc R . .
H23B H 0.3247 0.6104 0.9443 0.055 Uiso 1 1 calc R . .
C24 C 0.7286(4) 0.4448(4) 0.8197(4) 0.0404(15) Uani 1 1 d . . .
C25 C 0.7217(5) 0.4285(4) 0.8975(4) 0.0578(19) Uani 1 1 d . . .
H25A H 0.7614 0.4781 0.9290 0.087 Uiso 1 1 calc R . .
H25B H 0.7397 0.3819 0.9066 0.087 Uiso 1 1 calc R . .
H25C H 0.6597 0.4151 0.9065 0.087 Uiso 1 1 calc R . .
C26 C 0.6658(4) 0.3682(4) 0.7709(4) 0.0519(18) Uani 1 1 d . . .
H26A H 0.6043 0.3545 0.7814 0.078 Uiso 1 1 calc R . .
H26B H 0.6843 0.3216 0.7786 0.078 Uiso 1 1 calc R . .
H26C H 0.6685 0.3792 0.7215 0.078 Uiso 1 1 calc R . .
C27 C 0.8258(4) 0.4601(4) 0.8065(5) 0.061(2) Uani 1 1 d . . .
H27A H 0.8670 0.5114 0.8349 0.091 Uiso 1 1 calc R . .
H27B H 0.8304 0.4648 0.7562 0.091 Uiso 1 1 calc R . .
H27C H 0.8414 0.4136 0.8202 0.091 Uiso 1 1 calc R . .
C28 C 0.8004(4) 1.0091(3) 0.6737(3) 0.0275(12) Uani 1 1 d . . .
H28A H 0.8441 1.0671 0.6830 0.033 Uiso 1 1 calc R . .
H28B H 0.7402 1.0102 0.6769 0.033 Uiso 1 1 calc R . .
C29 C 0.8018(3) 0.9759(3) 0.5989(3) 0.0260(11) Uani 1 1 d . . .
C30 C 0.7548(3) 0.8923(3) 0.5742(3) 0.0218(11) Uani 1 1 d . . .
C31 C 0.7539(3) 0.8626(3) 0.5034(3) 0.0255(11) Uani 1 1 d . . .
C32 C 0.7985(3) 0.9213(3) 0.4602(3) 0.0251(11) Uani 1 1 d . . .
H32A H 0.7987 0.9024 0.4124 0.030 Uiso 1 1 calc R . .
C33 C 0.8425(3) 1.0054(3) 0.4827(3) 0.0254(11) Uani 1 1 d . . .
C34 C 0.8431(3) 1.0311(3) 0.5534(3) 0.0249(11) Uani 1 1 d . . .
H34A H 0.8726 1.0881 0.5708 0.030 Uiso 1 1 calc R . .
C35 C 0.7078(3) 0.7705(3) 0.4733(3) 0.0255(11) Uani 1 1 d . . .
C36 C 0.5633(4) 0.6438(4) 0.4585(3) 0.0399(15) Uani 1 1 d . . .
H36A H 0.4996 0.6231 0.4679 0.048 Uiso 1 1 calc R . .
C37 C 0.6632(4) 0.6633(3) 0.3655(3) 0.0349(14) Uani 1 1 d . . .
H37A H 0.6649 0.6552 0.3134 0.042 Uiso 1 1 calc R . .
C38 C 0.7106(4) 0.6275(3) 0.4819(3) 0.0353(14) Uani 1 1 d . . .
H38A H 0.7429 0.5960 0.5068 0.042 Uiso 1 1 calc R . .
C39 C 0.7095(4) 0.7560(3) 0.3921(3) 0.0311(13) Uani 1 1 d . . .
H39A H 0.6783 0.7873 0.3668 0.037 Uiso 1 1 calc R . .
H39B H 0.7724 0.7763 0.3823 0.037 Uiso 1 1 calc R . .
C40 C 0.6080(3) 0.7367(3) 0.4853(3) 0.0288(12) Uani 1 1 d . . .
H40A H 0.6042 0.7456 0.5364 0.035 Uiso 1 1 calc R . .
H40B H 0.5760 0.7672 0.4597 0.035 Uiso 1 1 calc R . .
C41 C 0.7570(4) 0.7202(3) 0.5090(3) 0.0294(12) Uani 1 1 d . . .
H41A H 0.7581 0.7283 0.5610 0.035 Uiso 1 1 calc R . .
H41B H 0.8198 0.7404 0.4991 0.035 Uiso 1 1 calc R . .
C42 C 0.5649(4) 0.6316(4) 0.3786(3) 0.0403(15) Uani 1 1 d . . .
H42A H 0.5330 0.6628 0.3538 0.048 Uiso 1 1 calc R . .
H42B H 0.5347 0.5722 0.3601 0.048 Uiso 1 1 calc R . .
C43 C 0.7123(4) 0.6147(3) 0.4026(3) 0.0429(16) Uani 1 1 d . . .
H43A H 0.6827 0.5550 0.3848 0.052 Uiso 1 1 calc R . .
H43B H 0.7751 0.6341 0.3927 0.052 Uiso 1 1 calc R . .
C44 C 0.6122(4) 0.5965(3) 0.4973(3) 0.0397(15) Uani 1 1 d . . .
H44A H 0.5820 0.5364 0.4812 0.048 Uiso 1 1 calc R . .
H44B H 0.6110 0.6053 0.5489 0.048 Uiso 1 1 calc R . .
C45 C 0.8888(4) 1.0691(3) 0.4336(3) 0.0313(13) Uani 1 1 d . . .
C46 C 0.8828(4) 1.0280(4) 0.3585(3) 0.0513(18) Uani 1 1 d . . .
H46A H 0.8199 0.9944 0.3401 0.077 Uiso 1 1 calc R . .
H46B H 0.9177 0.9924 0.3598 0.077 Uiso 1 1 calc R . .
H46C H 0.9069 1.0708 0.3275 0.077 Uiso 1 1 calc R . .
C47 C 0.9890(4) 1.1141(4) 0.4626(3) 0.0554(19) Uani 1 1 d . . .
H47A H 0.9952 1.1384 0.5117 0.083 Uiso 1 1 calc R . .
H47B H 1.0165 1.1581 0.4336 0.083 Uiso 1 1 calc R . .
H47C H 1.0189 1.0745 0.4610 0.083 Uiso 1 1 calc R . .
C48 C 0.8441(5) 1.1320(4) 0.4298(4) 0.060(2) Uani 1 1 d . . .
H48A H 0.7800 1.1032 0.4126 0.090 Uiso 1 1 calc R . .
H48B H 0.8718 1.1717 0.3974 0.090 Uiso 1 1 calc R . .
H48C H 0.8517 1.1615 0.4771 0.090 Uiso 1 1 calc R . .
C49 C 0.6952(3) 0.8889(3) 0.9017(3) 0.0253(11) Uani 1 1 d . . .
H49A H 0.6411 0.8375 0.8892 0.030 Uiso 1 1 calc R . .
H49B H 0.7208 0.8889 0.9510 0.030 Uiso 1 1 calc R . .
C50 C 0.6671(3) 0.9611(3) 0.8992(3) 0.0255(11) Uani 1 1 d . . .
C51 C 0.6302(3) 0.9763(3) 0.8351(3) 0.0230(11) Uani 1 1 d . . .
C52 C 0.5939(3) 1.0382(3) 0.8321(3) 0.0283(12) Uani 1 1 d . . .
C53 C 0.6012(4) 1.0847(3) 0.8964(3) 0.0331(13) Uani 1 1 d . . .
H53A H 0.5776 1.1271 0.8960 0.040 Uiso 1 1 calc R . .
C54 C 0.6405(3) 1.0736(3) 0.9611(3) 0.0260(12) Uani 1 1 d . . .
C55 C 0.6725(3) 1.0100(3) 0.9610(3) 0.0299(12) Uani 1 1 d . . .
H55A H 0.6988 0.9998 1.0043 0.036 Uiso 1 1 calc R . .
C56 C 0.5477(4) 1.0533(3) 0.7635(3) 0.0292(13) Uani 1 1 d . . .
C57 C 0.4265(5) 0.9868(4) 0.6586(4) 0.0517(18) Uani 1 1 d . . .
H57A H 0.3776 0.9337 0.6367 0.062 Uiso 1 1 calc R . .
C58 C 0.4623(6) 1.1339(5) 0.7054(4) 0.065(2) Uani 1 1 d . . .
H58A H 0.4369 1.1772 0.7148 0.078 Uiso 1 1 calc R . .
C59 C 0.5706(6) 1.0976(5) 0.6408(4) 0.066(2) Uani 1 1 d . . .
H59A H 0.6156 1.1168 0.6074 0.079 Uiso 1 1 calc R . .
C60 C 0.4713(4) 0.9738(4) 0.7283(3) 0.0437(15) Uani 1 1 d . . .
H60A H 0.4952 0.9299 0.7195 0.052 Uiso 1 1 calc R . .
H60B H 0.4260 0.9549 0.7608 0.052 Uiso 1 1 calc R . .
C61 C 0.5080(5) 1.1204(4) 0.7759(3) 0.0527(18) Uani 1 1 d . . .
H61A H 0.5564 1.1731 0.7974 0.063 Uiso 1 1 calc R . .
H61B H 0.4635 1.1032 0.8092 0.063 Uiso 1 1 calc R . .
C62 C 0.3873(5) 1.0536(5) 0.6726(4) 0.066(2) Uani 1 1 d . . .
H62A H 0.3578 1.0623 0.6276 0.079 Uiso 1 1 calc R . .
H62B H 0.3419 1.0355 0.7051 0.079 Uiso 1 1 calc R . .
C63 C 0.6160(4) 1.0837(4) 0.7113(3) 0.0477(17) Uani 1 1 d . . .
H63A H 0.6430 1.0422 0.7019 0.057 Uiso 1 1 calc R . .
H63B H 0.6647 1.1362 0.7329 0.057 Uiso 1 1 calc R . .
C64 C 0.4957(5) 1.0163(5) 0.6086(4) 0.061(2) Uani 1 1 d . . .
H64A H 0.4665 1.0242 0.5631 0.073 Uiso 1 1 calc R . .
H64B H 0.5213 0.9738 0.5989 0.073 Uiso 1 1 calc R . .
C65 C 0.5289(6) 1.1614(5) 0.6549(4) 0.073(2) Uani 1 1 d . . .
H65A H 0.5766 1.2152 0.6749 0.088 Uiso 1 1 calc R . .
H65B H 0.4989 1.1693 0.6098 0.088 Uiso 1 1 calc R . .
C66 C 0.6470(4) 1.1309(4) 1.0278(3) 0.0360(14) Uani 1 1 d . . .
C67 C 0.5570(4) 1.1355(5) 1.0361(4) 0.057(2) Uani 1 1 d . . .
H67A H 0.5329 1.1508 0.9925 0.085 Uiso 1 1 calc R . .
H67B H 0.5642 1.1772 1.0758 0.085 Uiso 1 1 calc R . .
H67C H 0.5155 1.0814 1.0453 0.085 Uiso 1 1 calc R . .
C68 C 0.6759(7) 1.0999(6) 1.0951(4) 0.094(3) Uani 1 1 d . . .
H68A H 0.7364 1.1000 1.0942 0.141 Uiso 1 1 calc R . .
H68B H 0.6340 1.0434 1.0977 0.141 Uiso 1 1 calc R . .
H68C H 0.6759 1.1363 1.1366 0.141 Uiso 1 1 calc R . .
C69 C 0.7152(5) 1.2156(5) 1.0238(5) 0.090(3) Uani 1 1 d . . .
H69A H 0.6966 1.2379 0.9820 0.135 Uiso 1 1 calc R . .
H69B H 0.7736 1.2120 1.0201 0.135 Uiso 1 1 calc R . .
H69C H 0.7197 1.2523 1.0665 0.135 Uiso 1 1 calc R . .
C70 C 0.4263(4) 0.6307(4) 0.6119(4) 0.0483(17) Uani 1 1 d . . .
H70A H 0.4344 0.6085 0.6567 0.072 Uiso 1 1 calc R . .
H70B H 0.4712 0.6268 0.5826 0.072 Uiso 1 1 calc R . .
H70C H 0.3661 0.5986 0.5867 0.072 Uiso 1 1 calc R . .
C71 C 0.4229(5) 0.7843(5) 0.5472(3) 0.0540(18) Uani 1 1 d . . .
H71A H 0.4695 0.7847 0.5182 0.081 Uiso 1 1 calc R . .
H71B H 0.4261 0.8411 0.5583 0.081 Uiso 1 1 calc R . .
H71C H 0.3638 0.7502 0.5209 0.081 Uiso 1 1 calc R . .
C72 C 0.3583(4) 0.7503(4) 0.6893(4) 0.0503(18) Uani 1 1 d . . .
H72A H 0.3799 0.7470 0.7383 0.075 Uiso 1 1 calc R . .
H72B H 0.3000 0.7052 0.6741 0.075 Uiso 1 1 calc R . .
H72C H 0.3519 0.8036 0.6861 0.075 Uiso 1 1 calc R . .
B1 B 0.1598(4) 0.1905(4) 0.8700(3) 0.0289(14) Uani 1 1 d . . .
C73 C 0.1315(3) 0.0902(3) 0.8736(3) 0.0298(12) Uani 1 1 d . . .
C74 C 0.1600(4) 0.0433(4) 0.8263(3) 0.0379(14) Uani 1 1 d . . .
H74A H 0.1932 0.0704 0.7910 0.046 Uiso 1 1 calc R . .
C75 C 0.1432(4) -0.0390(4) 0.8277(3) 0.0436(15) Uani 1 1 d . . .
H75A H 0.1634 -0.0677 0.7935 0.052 Uiso 1 1 calc R . .
C76 C 0.0963(4) -0.0810(4) 0.8797(3) 0.0396(15) Uani 1 1 d . . .
H76A H 0.0831 -0.1385 0.8808 0.048 Uiso 1 1 calc R . .
C77 C 0.0699(4) -0.0375(4) 0.9289(3) 0.0420(15) Uani 1 1 d . . .
H77A H 0.0407 -0.0638 0.9662 0.050 Uiso 1 1 calc R . .
C78 C 0.0857(4) 0.0457(3) 0.9242(3) 0.0345(13) Uani 1 1 d . . .
H78A H 0.0639 0.0737 0.9577 0.041 Uiso 1 1 calc R . .
C79 C 0.1265(4) 0.2331(3) 0.9354(3) 0.0365(14) Uani 1 1 d . . .
C80 C 0.0356(4) 0.2099(4) 0.9413(3) 0.0443(16) Uani 1 1 d . . .
H80A H -0.0069 0.1685 0.9068 0.053 Uiso 1 1 calc R . .
C81 C 0.0046(6) 0.2446(5) 0.9954(4) 0.060(2) Uani 1 1 d . . .
H81A H -0.0582 0.2266 0.9964 0.072 Uiso 1 1 calc R . .
C82 C 0.0609(7) 0.3033(5) 1.0467(4) 0.067(2) Uani 1 1 d . . .
H82A H 0.0391 0.3245 1.0848 0.080 Uiso 1 1 calc R . .
C83 C 0.1501(6) 0.3306(4) 1.0416(3) 0.058(2) Uani 1 1 d . . .
H83A H 0.1907 0.3744 1.0752 0.070 Uiso 1 1 calc R . .
C84 C 0.1840(5) 0.2964(4) 0.9884(3) 0.0459(16) Uani 1 1 d . . .
H84A H 0.2470 0.3159 0.9879 0.055 Uiso 1 1 calc R . .
C85 C 0.2697(4) 0.2264(3) 0.8736(3) 0.0349(13) Uani 1 1 d . . .
C86 C 0.3206(4) 0.2168(4) 0.9333(4) 0.0555(19) Uani 1 1 d . . .
H86A H 0.2911 0.1933 0.9715 0.067 Uiso 1 1 calc R . .
C87 C 0.4130(4) 0.2406(5) 0.9388(4) 0.060(2) Uani 1 1 d . . .
H87A H 0.4460 0.2348 0.9807 0.071 Uiso 1 1 calc R . .
C88 C 0.4562(4) 0.2726(4) 0.8835(4) 0.0491(17) Uani 1 1 d . . .
H88A H 0.5193 0.2878 0.8866 0.059 Uiso 1 1 calc R . .
C89 C 0.4090(4) 0.2826(3) 0.8239(3) 0.0388(14) Uani 1 1 d . . .
H89A H 0.4390 0.3055 0.7857 0.047 Uiso 1 1 calc R . .
C90 C 0.3161(4) 0.2589(3) 0.8197(3) 0.0317(13) Uani 1 1 d . . .
H90A H 0.2837 0.2655 0.7778 0.038 Uiso 1 1 calc R . .
C91 C 0.1163(3) 0.2112(3) 0.7966(3) 0.0321(13) Uani 1 1 d . . .
C92 C 0.1257(4) 0.2921(4) 0.7877(3) 0.0412(15) Uani 1 1 d . . .
H92A H 0.1536 0.3338 0.8268 0.049 Uiso 1 1 calc R . .
C93 C 0.0965(4) 0.3152(4) 0.7247(4) 0.0489(17) Uani 1 1 d . . .
H93A H 0.1037 0.3712 0.7220 0.059 Uiso 1 1 calc R . .
C94 C 0.0573(4) 0.2572(5) 0.6662(4) 0.0491(17) Uani 1 1 d . . .
H94A H 0.0381 0.2725 0.6226 0.059 Uiso 1 1 calc R . .
C95 C 0.0468(4) 0.1764(4) 0.6731(3) 0.0468(17) Uani 1 1 d . . .
H95A H 0.0194 0.1352 0.6336 0.056 Uiso 1 1 calc R . .
C96 C 0.0753(4) 0.1539(4) 0.7366(3) 0.0366(14) Uani 1 1 d . . .
H96A H 0.0666 0.0974 0.7393 0.044 Uiso 1 1 calc R . .
C100 C 0.8955(5) 0.2584(6) 0.7870(6) 0.088(3) Uani 1 1 d . . .
H10A H 0.9323 0.2241 0.7837 0.105 Uiso 1 1 calc R . .
H10B H 0.9364 0.3160 0.8048 0.105 Uiso 1 1 calc R . .
Cl11 Cl 0.81992(14) 0.22113(15) 0.84716(15) 0.0886(7) Uani 1 1 d . . .
Cl12 Cl 0.84038(19) 0.2565(2) 0.7024(2) 0.1216(11) Uani 1 1 d . . .
C201 C 0.074(2) 0.5198(18) 0.8439(14) 0.189(8) Uani 0.50 1 d PDU . .
H20C H 0.1346 0.5454 0.8309 0.284 Uiso 0.50 1 calc PR . .
H20D H 0.0539 0.5633 0.8608 0.284 Uiso 0.50 1 calc PR . .
H20E H 0.0330 0.4858 0.8024 0.284 Uiso 0.50 1 calc PR . .
C202 C 0.0765(16) 0.4674(17) 0.9004(12) 0.150(6) Uani 0.50 1 d PDU . .
H20F H 0.1320 0.4981 0.9337 0.180 Uiso 0.50 1 calc PR . .
H20G H 0.0838 0.4177 0.8781 0.180 Uiso 0.50 1 calc PR . .
C203 C 0.0025(17) 0.4374(13) 0.9440(11) 0.161(5) Uani 0.50 1 d PDU . .
H20H H 0.0077 0.3900 0.9669 0.193 Uiso 0.50 1 calc PR . .
H20I H -0.0552 0.4165 0.9121 0.193 Uiso 0.50 1 calc PR . .
C204 C 0.0000 0.5000 1.0000 0.162(5) Uani 1 2 d SDU . .
H20J H -0.0058 0.5464 0.9759 0.195 Uiso 0.50 1 calc PR . .
H20K H 0.0594 0.5220 1.0297 0.195 Uiso 0.50 1 calc PR . .
C205 C -0.0722(14) 0.4771(17) 1.0515(11) 0.151(7) Uani 0.50 1 d PDU . .
H20L H -0.0617 0.5255 1.0856 0.226 Uiso 0.50 1 calc PR . .
H20M H -0.0681 0.4316 1.0769 0.226 Uiso 0.50 1 calc PR . .
H20N H -0.1321 0.4598 1.0243 0.226 Uiso 0.50 1 calc PR . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 N4 1.911(4) . ?
U1 O1 2.106(3) . ?
U1 O3 2.108(3) . ?
U1 O2 2.135(3) . ?
U1 N2 2.618(4) . ?
U1 N1 2.636(4) . ?
U1 N3 2.659(4) . ?
Si1 N4 1.766(4) . ?
Si1 C71 1.856(7) . ?
Si1 C70 1.859(6) . ?
Si1 C72 1.867(7) . ?
O1 C9 1.374(6) . ?
O2 C30 1.365(6) . ?
O3 C51 1.382(6) . ?
N1 C1 1.478(6) . ?
N1 C7 1.493(6) . ?
N1 C6 1.494(6) . ?
N2 C28 1.476(6) . ?
N2 C2 1.494(6) . ?
N2 C3 1.506(6) . ?
N3 C5 1.480(6) . ?
N3 C4 1.505(6) . ?
N3 C49 1.511(6) . ?
C1 C2 1.531(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.505(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.517(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.502(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C13 1.373(7) . ?
C8 C9 1.404(7) . ?
C9 C10 1.405(7) . ?
C10 C11 1.401(7) . ?
C10 C14 1.546(7) . ?
C11 C12 1.375(7) . ?
C11 H11A 0.9500 . ?
C12 C13 1.406(7) . ?
C12 C24 1.531(7) . ?
C13 H13A 0.9500 . ?
C14 C19 1.530(7) . ?
C14 C18 1.538(7) . ?
C14 C20 1.548(8) . ?
C15 C21 1.491(9) . ?
C15 C22 1.509(9) . ?
C15 C18 1.556(8) . ?
C15 H15A 1.0000 . ?
C16 C21 1.510(8) . ?
C16 C23 1.548(9) . ?
C16 C19 1.549(7) . ?
C16 H16A 1.0000 . ?
C17 C23 1.476(8) . ?
C17 C22 1.516(9) . ?
C17 C20 1.561(8) . ?
C17 H17A 1.0000 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C26 1.522(8) . ?
C24 C25 1.544(9) . ?
C24 C27 1.547(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 C29 1.508(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C34 1.380(7) . ?
C29 C30 1.395(7) . ?
C30 C31 1.410(7) . ?
C31 C32 1.399(7) . ?
C31 C35 1.541(7) . ?
C32 C33 1.388(7) . ?
C32 H32A 0.9500 . ?
C33 C34 1.390(7) . ?
C33 C45 1.540(7) . ?
C34 H34A 0.9500 . ?
C35 C41 1.537(7) . ?
C35 C40 1.552(7) . ?
C35 C39 1.558(7) . ?
C36 C44 1.520(9) . ?
C36 C42 1.532(8) . ?
C36 C40 1.537(7) . ?
C36 H36A 1.0000 . ?
C37 C43 1.525(9) . ?
C37 C39 1.534(7) . ?
C37 C42 1.534(8) . ?
C37 H37A 1.0000 . ?
C38 C43 1.521(8) . ?
C38 C41 1.537(7) . ?
C38 C44 1.551(8) . ?
C38 H38A 1.0000 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C48 1.523(9) . ?
C45 C46 1.536(8) . ?
C45 C47 1.539(8) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.492(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C55 1.380(7) . ?
C50 C51 1.394(7) . ?
C51 C52 1.410(7) . ?
C52 C53 1.391(7) . ?
C52 C56 1.531(7) . ?
C53 C54 1.393(8) . ?
C53 H53A 0.9500 . ?
C54 C55 1.389(7) . ?
C54 C66 1.531(7) . ?
C55 H55A 0.9500 . ?
C56 C60 1.531(8) . ?
C56 C63 1.541(8) . ?
C56 C61 1.544(8) . ?
C57 C64 1.516(10) . ?
C57 C60 1.523(8) . ?
C57 C62 1.540(9) . ?
C57 H57A 1.0000 . ?
C58 C65 1.492(12) . ?
C58 C62 1.516(10) . ?
C58 C61 1.544(9) . ?
C58 H58A 1.0000 . ?
C59 C65 1.522(10) . ?
C59 C64 1.523(10) . ?
C59 C63 1.547(9) . ?
C59 H59A 1.0000 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C69 1.501(9) . ?
C66 C67 1.512(8) . ?
C66 C68 1.527(10) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
B1 C91 1.628(8) . ?
B1 C79 1.645(9) . ?
B1 C85 1.647(8) . ?
B1 C73 1.651(8) . ?
C73 C78 1.387(7) . ?
C73 C74 1.400(8) . ?
C74 C75 1.365(8) . ?
C74 H74A 0.9500 . ?
C75 C76 1.399(8) . ?
C75 H75A 0.9500 . ?
C76 C77 1.364(8) . ?
C76 H76A 0.9500 . ?
C77 C78 1.391(8) . ?
C77 H77A 0.9500 . ?
C78 H78A 0.9500 . ?
C79 C80 1.393(8) . ?
C79 C84 1.415(8) . ?
C80 C81 1.390(9) . ?
C80 H80A 0.9500 . ?
C81 C82 1.351(10) . ?
C81 H81A 0.9500 . ?
C82 C83 1.362(11) . ?
C82 H82A 0.9500 . ?
C83 C84 1.399(9) . ?
C83 H83A 0.9500 . ?
C84 H84A 0.9500 . ?
C85 C90 1.371(8) . ?
C85 C86 1.394(8) . ?
C86 C87 1.387(9) . ?
C86 H86A 0.9500 . ?
C87 C88 1.368(10) . ?
C87 H87A 0.9500 . ?
C88 C89 1.363(9) . ?
C88 H88A 0.9500 . ?
C89 C90 1.398(8) . ?
C89 H89A 0.9500 . ?
C90 H90A 0.9500 . ?
C91 C92 1.391(8) . ?
C91 C96 1.395(7) . ?
C92 C93 1.388(9) . ?
C92 H92A 0.9500 . ?
C93 C94 1.377(9) . ?
C93 H93A 0.9500 . ?
C94 C95 1.376(9) . ?
C94 H94A 0.9500 . ?
C95 C96 1.389(8) . ?
C95 H95A 0.9500 . ?
C96 H96A 0.9500 . ?
C100 Cl11 1.749(9) . ?
C100 Cl12 1.758(10) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C201 C202 1.473(17) . ?
C201 H20C 0.9800 . ?
C201 H20D 0.9800 . ?
C201 H20E 0.9800 . ?
C202 C203 1.487(16) . ?
C202 H20F 0.9900 . ?
C202 H20G 0.9900 . ?
C203 C204 1.488(15) . ?
C203 H20H 0.9900 . ?
C203 H20I 0.9900 . ?
C204 C205 1.565(15) . ?
C204 H20J 0.9900 . ?
C204 H20K 0.9900 . ?
C205 H20L 0.9800 . ?
C205 H20M 0.9800 . ?
C205 H20N 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 U1 O1 86.37(15) . . ?
N4 U1 O3 85.82(15) . . ?
O1 U1 O3 117.52(13) . . ?
N4 U1 O2 86.29(15) . . ?
O1 U1 O2 117.83(13) . . ?
O3 U1 O2 123.31(13) . . ?
N4 U1 N2 139.42(15) . . ?
O1 U1 N2 133.56(13) . . ?
O3 U1 N2 81.14(13) . . ?
O2 U1 N2 69.82(12) . . ?
N4 U1 N1 141.12(15) . . ?
O1 U1 N1 71.27(12) . . ?
O3 U1 N1 132.55(12) . . ?
O2 U1 N1 77.32(13) . . ?
N2 U1 N1 66.11(12) . . ?
N4 U1 N3 143.05(15) . . ?
O1 U1 N3 80.39(13) . . ?
O3 U1 N3 70.53(12) . . ?
O2 U1 N3 130.32(12) . . ?
N2 U1 N3 65.86(12) . . ?
N1 U1 N3 65.20(12) . . ?
N4 Si1 C71 110.4(3) . . ?
N4 Si1 C70 106.7(3) . . ?
C71 Si1 C70 110.7(3) . . ?
N4 Si1 C72 109.8(3) . . ?
C71 Si1 C72 109.1(3) . . ?
C70 Si1 C72 110.2(3) . . ?
C9 O1 U1 151.0(3) . . ?
C30 O2 U1 148.0(3) . . ?
C51 O3 U1 152.2(3) . . ?
C1 N1 C7 107.9(4) . . ?
C1 N1 C6 110.4(4) . . ?
C7 N1 C6 111.5(4) . . ?
C1 N1 U1 107.6(3) . . ?
C7 N1 U1 102.5(3) . . ?
C6 N1 U1 116.5(3) . . ?
C28 N2 C2 113.1(4) . . ?
C28 N2 C3 107.0(4) . . ?
C2 N2 C3 109.9(4) . . ?
C28 N2 U1 102.5(3) . . ?
C2 N2 U1 115.9(3) . . ?
C3 N2 U1 107.9(3) . . ?
C5 N3 C4 110.1(4) . . ?
C5 N3 C49 108.4(4) . . ?
C4 N3 C49 109.8(4) . . ?
C5 N3 U1 107.7(3) . . ?
C4 N3 U1 115.4(3) . . ?
C49 N3 U1 105.2(3) . . ?
Si1 N4 U1 171.3(3) . . ?
N1 C1 C2 112.1(4) . . ?
N1 C1 H1A 109.2 . . ?
C2 C1 H1A 109.2 . . ?
N1 C1 H1B 109.2 . . ?
C2 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
N2 C2 C1 113.4(4) . . ?
N2 C2 H2A 108.9 . . ?
C1 C2 H2A 108.9 . . ?
N2 C2 H2B 108.9 . . ?
C1 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
C4 C3 N2 111.9(4) . . ?
C4 C3 H3A 109.2 . . ?
N2 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
N2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
N3 C4 C3 112.5(4) . . ?
N3 C4 H4A 109.1 . . ?
C3 C4 H4A 109.1 . . ?
N3 C4 H4B 109.1 . . ?
C3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
N3 C5 C6 111.6(4) . . ?
N3 C5 H5A 109.3 . . ?
C6 C5 H5A 109.3 . . ?
N3 C5 H5B 109.3 . . ?
C6 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
N1 C6 C5 113.0(4) . . ?
N1 C6 H6A 109.0 . . ?
C5 C6 H6A 109.0 . . ?
N1 C6 H6B 109.0 . . ?
C5 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
N1 C7 C8 115.5(4) . . ?
N1 C7 H7A 108.4 . . ?
C8 C7 H7A 108.4 . . ?
N1 C7 H7B 108.4 . . ?
C8 C7 H7B 108.4 . . ?
H7A C7 H7B 107.5 . . ?
C13 C8 C9 120.5(5) . . ?
C13 C8 C7 119.7(5) . . ?
C9 C8 C7 119.7(4) . . ?
O1 C9 C8 114.9(4) . . ?
O1 C9 C10 124.6(4) . . ?
C8 C9 C10 120.5(4) . . ?
C11 C10 C9 115.6(4) . . ?
C11 C10 C14 117.3(4) . . ?
C9 C10 C14 126.9(4) . . ?
C12 C11 C10 125.9(5) . . ?
C12 C11 H11A 117.1 . . ?
C10 C11 H11A 117.1 . . ?
C11 C12 C13 115.9(5) . . ?
C11 C12 C24 121.2(5) . . ?
C13 C12 C24 122.9(5) . . ?
C8 C13 C12 121.5(5) . . ?
C8 C13 H13A 119.3 . . ?
C12 C13 H13A 119.3 . . ?
C19 C14 C18 107.8(4) . . ?
C19 C14 C10 117.1(4) . . ?
C18 C14 C10 107.6(4) . . ?
C19 C14 C20 105.2(4) . . ?
C18 C14 C20 107.9(5) . . ?
C10 C14 C20 111.0(4) . . ?
C21 C15 C22 112.6(5) . . ?
C21 C15 C18 108.5(5) . . ?
C22 C15 C18 107.4(6) . . ?
C21 C15 H15A 109.4 . . ?
C22 C15 H15A 109.4 . . ?
C18 C15 H15A 109.4 . . ?
C21 C16 C23 109.2(5) . . ?
C21 C16 C19 108.9(5) . . ?
C23 C16 C19 106.8(5) . . ?
C21 C16 H16A 110.6 . . ?
C23 C16 H16A 110.6 . . ?
C19 C16 H16A 110.6 . . ?
C23 C17 C22 111.1(6) . . ?
C23 C17 C20 109.1(5) . . ?
C22 C17 C20 108.4(5) . . ?
C23 C17 H17A 109.4 . . ?
C22 C17 H17A 109.4 . . ?
C20 C17 H17A 109.4 . . ?
C14 C18 C15 111.6(5) . . ?
C14 C18 H18A 109.3 . . ?
C15 C18 H18A 109.3 . . ?
C14 C18 H18B 109.3 . . ?
C15 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
C14 C19 C16 113.1(4) . . ?
C14 C19 H19A 109.0 . . ?
C16 C19 H19A 109.0 . . ?
C14 C19 H19B 109.0 . . ?
C16 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C14 C20 C17 111.0(5) . . ?
C14 C20 H20A 109.4 . . ?
C17 C20 H20A 109.4 . . ?
C14 C20 H20B 109.4 . . ?
C17 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C15 C21 C16 110.7(5) . . ?
C15 C21 H21A 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C15 C21 H21B 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C15 C22 C17 109.7(5) . . ?
C15 C22 H22A 109.7 . . ?
C17 C22 H22A 109.7 . . ?
C15 C22 H22B 109.7 . . ?
C17 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C17 C23 C16 110.8(5) . . ?
C17 C23 H23A 109.5 . . ?
C16 C23 H23A 109.5 . . ?
C17 C23 H23B 109.5 . . ?
C16 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C26 C24 C12 108.9(5) . . ?
C26 C24 C25 109.4(5) . . ?
C12 C24 C25 110.6(5) . . ?
C26 C24 C27 108.1(5) . . ?
C12 C24 C27 112.0(5) . . ?
C25 C24 C27 107.7(6) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N2 C28 C29 116.4(4) . . ?
N2 C28 H28A 108.2 . . ?
C29 C28 H28A 108.2 . . ?
N2 C28 H28B 108.2 . . ?
C29 C28 H28B 108.2 . . ?
H28A C28 H28B 107.4 . . ?
C34 C29 C30 120.4(5) . . ?
C34 C29 C28 118.6(5) . . ?
C30 C29 C28 120.7(5) . . ?
O2 C30 C29 115.6(4) . . ?
O2 C30 C31 124.2(4) . . ?
C29 C30 C31 120.1(5) . . ?
C32 C31 C30 116.7(5) . . ?
C32 C31 C35 120.2(4) . . ?
C30 C31 C35 123.1(5) . . ?
C33 C32 C31 124.3(5) . . ?
C33 C32 H32A 117.8 . . ?
C31 C32 H32A 117.8 . . ?
C32 C33 C34 116.6(5) . . ?
C32 C33 C45 123.3(5) . . ?
C34 C33 C45 120.0(5) . . ?
C29 C34 C33 121.7(5) . . ?
C29 C34 H34A 119.1 . . ?
C33 C34 H34A 119.1 . . ?
C41 C35 C31 109.8(4) . . ?
C41 C35 C40 110.1(4) . . ?
C31 C35 C40 110.3(4) . . ?
C41 C35 C39 106.9(4) . . ?
C31 C35 C39 112.4(4) . . ?
C40 C35 C39 107.2(4) . . ?
C44 C36 C42 110.8(5) . . ?
C44 C36 C40 110.0(5) . . ?
C42 C36 C40 109.0(5) . . ?
C44 C36 H36A 109.0 . . ?
C42 C36 H36A 109.0 . . ?
C40 C36 H36A 109.0 . . ?
C43 C37 C39 110.2(5) . . ?
C43 C37 C42 110.3(5) . . ?
C39 C37 C42 110.2(5) . . ?
C43 C37 H37A 108.7 . . ?
C39 C37 H37A 108.7 . . ?
C42 C37 H37A 108.7 . . ?
C43 C38 C41 109.4(5) . . ?
C43 C38 C44 109.8(5) . . ?
C41 C38 C44 109.1(4) . . ?
C43 C38 H38A 109.5 . . ?
C41 C38 H38A 109.5 . . ?
C44 C38 H38A 109.5 . . ?
C37 C39 C35 109.8(4) . . ?
C37 C39 H39A 109.7 . . ?
C35 C39 H39A 109.7 . . ?
C37 C39 H39B 109.7 . . ?
C35 C39 H39B 109.7 . . ?
H39A C39 H39B 108.2 . . ?
C36 C40 C35 110.3(4) . . ?
C36 C40 H40A 109.6 . . ?
C35 C40 H40A 109.6 . . ?
C36 C40 H40B 109.6 . . ?
C35 C40 H40B 109.6 . . ?
H40A C40 H40B 108.1 . . ?
C35 C41 C38 111.0(4) . . ?
C35 C41 H41A 109.4 . . ?
C38 C41 H41A 109.4 . . ?
C35 C41 H41B 109.4 . . ?
C38 C41 H41B 109.4 . . ?
H41A C41 H41B 108.0 . . ?
C36 C42 C37 108.1(5) . . ?
C36 C42 H42A 110.1 . . ?
C37 C42 H42A 110.1 . . ?
C36 C42 H42B 110.1 . . ?
C37 C42 H42B 110.1 . . ?
H42A C42 H42B 108.4 . . ?
C38 C43 C37 108.9(5) . . ?
C38 C43 H43A 109.9 . . ?
C37 C43 H43A 109.9 . . ?
C38 C43 H43B 109.9 . . ?
C37 C43 H43B 109.9 . . ?
H43A C43 H43B 108.3 . . ?
C36 C44 C38 109.2(5) . . ?
C36 C44 H44A 109.8 . . ?
C38 C44 H44A 109.8 . . ?
C36 C44 H44B 109.8 . . ?
C38 C44 H44B 109.8 . . ?
H44A C44 H44B 108.3 . . ?
C48 C45 C46 109.0(5) . . ?
C48 C45 C47 109.4(5) . . ?
C46 C45 C47 107.4(5) . . ?
C48 C45 C33 108.9(5) . . ?
C46 C45 C33 111.9(5) . . ?
C47 C45 C33 110.2(5) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 N3 115.5(4) . . ?
C50 C49 H49A 108.4 . . ?
N3 C49 H49A 108.4 . . ?
C50 C49 H49B 108.4 . . ?
N3 C49 H49B 108.4 . . ?
H49A C49 H49B 107.5 . . ?
C55 C50 C51 119.9(5) . . ?
C55 C50 C49 120.1(5) . . ?
C51 C50 C49 120.0(5) . . ?
O3 C51 C50 115.8(4) . . ?
O3 C51 C52 122.9(5) . . ?
C50 C51 C52 121.3(5) . . ?
C53 C52 C51 115.7(5) . . ?
C53 C52 C56 121.3(5) . . ?
C51 C52 C56 123.0(5) . . ?
C52 C53 C54 124.8(5) . . ?
C52 C53 H53A 117.6 . . ?
C54 C53 H53A 117.6 . . ?
C55 C54 C53 116.8(5) . . ?
C55 C54 C66 123.5(5) . . ?
C53 C54 C66 119.7(5) . . ?
C50 C55 C54 121.5(5) . . ?
C50 C55 H55A 119.3 . . ?
C54 C55 H55A 119.3 . . ?
C52 C56 C60 111.0(5) . . ?
C52 C56 C63 109.9(4) . . ?
C60 C56 C63 108.7(5) . . ?
C52 C56 C61 112.4(4) . . ?
C60 C56 C61 107.8(5) . . ?
C63 C56 C61 106.9(5) . . ?
C64 C57 C60 109.5(6) . . ?
C64 C57 C62 108.6(6) . . ?
C60 C57 C62 109.2(6) . . ?
C64 C57 H57A 109.8 . . ?
C60 C57 H57A 109.8 . . ?
C62 C57 H57A 109.8 . . ?
C65 C58 C62 109.1(6) . . ?
C65 C58 C61 110.2(7) . . ?
C62 C58 C61 109.8(6) . . ?
C65 C58 H58A 109.3 . . ?
C62 C58 H58A 109.3 . . ?
C61 C58 H58A 109.3 . . ?
C65 C59 C64 108.1(7) . . ?
C65 C59 C63 109.8(6) . . ?
C64 C59 C63 108.7(6) . . ?
C65 C59 H59A 110.1 . . ?
C64 C59 H59A 110.1 . . ?
C63 C59 H59A 110.1 . . ?
C57 C60 C56 111.8(5) . . ?
C57 C60 H60A 109.3 . . ?
C56 C60 H60A 109.3 . . ?
C57 C60 H60B 109.3 . . ?
C56 C60 H60B 109.3 . . ?
H60A C60 H60B 107.9 . . ?
C56 C61 C58 110.8(5) . . ?
C56 C61 H61A 109.5 . . ?
C58 C61 H61A 109.5 . . ?
C56 C61 H61B 109.5 . . ?
C58 C61 H61B 109.5 . . ?
H61A C61 H61B 108.1 . . ?
C58 C62 C57 109.2(5) . . ?
C58 C62 H62A 109.8 . . ?
C57 C62 H62A 109.8 . . ?
C58 C62 H62B 109.8 . . ?
C57 C62 H62B 109.8 . . ?
H62A C62 H62B 108.3 . . ?
C56 C63 C59 111.0(5) . . ?
C56 C63 H63A 109.4 . . ?
C59 C63 H63A 109.4 . . ?
C56 C63 H63B 109.4 . . ?
C59 C63 H63B 109.4 . . ?
H63A C63 H63B 108.0 . . ?
C57 C64 C59 110.6(6) . . ?
C57 C64 H64A 109.5 . . ?
C59 C64 H64A 109.5 . . ?
C57 C64 H64B 109.5 . . ?
C59 C64 H64B 109.5 . . ?
H64A C64 H64B 108.1 . . ?
C58 C65 C59 110.6(6) . . ?
C58 C65 H65A 109.5 . . ?
C59 C65 H65A 109.5 . . ?
C58 C65 H65B 109.5 . . ?
C59 C65 H65B 109.5 . . ?
H65A C65 H65B 108.1 . . ?
C69 C66 C67 110.3(6) . . ?
C69 C66 C68 108.0(7) . . ?
C67 C66 C68 106.1(6) . . ?
C69 C66 C54 109.3(5) . . ?
C67 C66 C54 111.0(5) . . ?
C68 C66 C54 112.0(5) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
Si1 C70 H70A 109.5 . . ?
Si1 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
Si1 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
Si1 C71 H71A 109.5 . . ?
Si1 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
Si1 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
Si1 C72 H72A 109.5 . . ?
Si1 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
Si1 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C91 B1 C79 107.0(5) . . ?
C91 B1 C85 109.0(5) . . ?
C79 B1 C85 112.9(4) . . ?
C91 B1 C73 112.9(4) . . ?
C79 B1 C73 111.0(4) . . ?
C85 B1 C73 104.1(5) . . ?
C78 C73 C74 113.6(5) . . ?
C78 C73 B1 126.0(5) . . ?
C74 C73 B1 120.2(5) . . ?
C75 C74 C73 124.0(6) . . ?
C75 C74 H74A 118.0 . . ?
C73 C74 H74A 118.0 . . ?
C74 C75 C76 119.9(6) . . ?
C74 C75 H75A 120.0 . . ?
C76 C75 H75A 120.0 . . ?
C77 C76 C75 118.5(6) . . ?
C77 C76 H76A 120.8 . . ?
C75 C76 H76A 120.8 . . ?
C76 C77 C78 119.8(6) . . ?
C76 C77 H77A 120.1 . . ?
C78 C77 H77A 120.1 . . ?
C73 C78 C77 124.1(6) . . ?
C73 C78 H78A 117.9 . . ?
C77 C78 H78A 117.9 . . ?
C80 C79 C84 114.1(6) . . ?
C80 C79 B1 121.0(5) . . ?
C84 C79 B1 124.9(5) . . ?
C81 C80 C79 122.8(7) . . ?
C81 C80 H80A 118.6 . . ?
C79 C80 H80A 118.6 . . ?
C82 C81 C80 122.1(8) . . ?
C82 C81 H81A 118.9 . . ?
C80 C81 H81A 118.9 . . ?
C81 C82 C83 117.3(7) . . ?
C81 C82 H82A 121.4 . . ?
C83 C82 H82A 121.4 . . ?
C82 C83 C84 122.2(7) . . ?
C82 C83 H83A 118.9 . . ?
C84 C83 H83A 118.9 . . ?
C83 C84 C79 121.4(7) . . ?
C83 C84 H84A 119.3 . . ?
C79 C84 H84A 119.3 . . ?
C90 C85 C86 116.0(5) . . ?
C90 C85 B1 125.3(5) . . ?
C86 C85 B1 118.5(5) . . ?
C87 C86 C85 122.2(6) . . ?
C87 C86 H86A 118.9 . . ?
C85 C86 H86A 118.9 . . ?
C88 C87 C86 119.7(6) . . ?
C88 C87 H87A 120.2 . . ?
C86 C87 H87A 120.2 . . ?
C89 C88 C87 120.2(6) . . ?
C89 C88 H88A 119.9 . . ?
C87 C88 H88A 119.9 . . ?
C88 C89 C90 119.2(6) . . ?
C88 C89 H89A 120.4 . . ?
C90 C89 H89A 120.4 . . ?
C85 C90 C89 122.7(6) . . ?
C85 C90 H90A 118.6 . . ?
C89 C90 H90A 118.6 . . ?
C92 C91 C96 114.7(6) . . ?
C92 C91 B1 120.4(5) . . ?
C96 C91 B1 124.7(5) . . ?
C93 C92 C91 123.5(6) . . ?
C93 C92 H92A 118.3 . . ?
C91 C92 H92A 118.3 . . ?
C94 C93 C92 120.4(6) . . ?
C94 C93 H93A 119.8 . . ?
C92 C93 H93A 119.8 . . ?
C95 C94 C93 117.7(6) . . ?
C95 C94 H94A 121.1 . . ?
C93 C94 H94A 121.1 . . ?
C94 C95 C96 121.4(6) . . ?
C94 C95 H95A 119.3 . . ?
C96 C95 H95A 119.3 . . ?
C95 C96 C91 122.3(6) . . ?
C95 C96 H96A 118.8 . . ?
C91 C96 H96A 118.8 . . ?
Cl11 C100 Cl12 111.9(5) . . ?
Cl11 C100 H10A 109.2 . . ?
Cl12 C100 H10A 109.2 . . ?
Cl11 C100 H10B 109.2 . . ?
Cl12 C100 H10B 109.2 . . ?
H10A C100 H10B 107.9 . . ?
C202 C201 H20C 109.5 . . ?
C202 C201 H20D 109.5 . . ?
H20C C201 H20D 109.5 . . ?
C202 C201 H20E 109.5 . . ?
H20C C201 H20E 109.5 . . ?
H20D C201 H20E 109.5 . . ?
C201 C202 C203 122.3(18) . . ?
C201 C202 H20F 106.7 . . ?
C203 C202 H20F 106.7 . . ?
C201 C202 H20G 106.7 . . ?
C203 C202 H20G 106.7 . . ?
H20F C202 H20G 106.6 . . ?
C202 C203 C204 115.4(16) . . ?
C202 C203 H20H 108.4 . . ?
C204 C203 H20H 108.4 . . ?
C202 C203 H20I 108.4 . . ?
C204 C203 H20I 108.4 . . ?
H20H C203 H20I 107.5 . . ?
C203 C204 C205 121.4(11) . . ?
C203 C204 H20J 107.0 . . ?
C205 C204 H20J 107.0 . . ?
C203 C204 H20K 107.0 . . ?
C205 C204 H20K 107.0 . . ?
H20J C204 H20K 106.7 . . ?
C204 C205 H20L 109.5 . . ?
C204 C205 H20M 109.5 . . ?
H20L C205 H20M 109.5 . . ?
C204 C205 H20N 109.5 . . ?
H20L C205 H20N 109.5 . . ?
H20M C205 H20N 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.648
_refine_diff_density_min         -0.964
_refine_diff_density_rms         0.123

# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.500 0.500 789.3 2.5
_platon_squeeze_details          
;
 Spek, A.L. (2003), J.Appl.Cryst. 36, 7-13
;





#===END OF DATA FOR 3-Ad


# start Validation Reply Form
_vrf_PLAT413_ch0801              
;
PROBLEM: Short Inter XH3 .. XHn     H20C   ..  H21A    ..       1.94 Ang.  
RESPONSE: This apparent short contact is between a methyl hydrogen atom
of a disordered n-pentane and a hydrogen of one of the adamatyl groups.
Both hydrogen atoms were geometrically positioned.
;
_vrf_PLAT910_ch0801              
;
PROBLEM: Missing # of FCF Reflection(s) Below Th(Min) ...         49 Report
RESPONSE: The data collection strategy used was intended to collect fully 
complete data to 2TH= 54deg. Please refer to the completeness statistics.

;
# end Validation Reply Form

#===END OF ALL DATA 




_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-pentane, dichloromethane, acetonitrile'
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
####################################################################### 
# 
# 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_bk1020
_database_code_depnum_ccdc_archive 'CCDC 894627'
_audit_update_record             
;
2015-08-26 deposited with the CCDC.
2015-09-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C72 H105 N4 O3 Si U, F6 Sb, 2.5(C7 H8), 0.5(C6 H14)'
_chemical_formula_sum            'C92.50 H132 F6 N4 O3 Sb Si U'
_chemical_formula_weight         1849.89

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'
F F 0.0171 0.0103 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c
_symmetry_space_group_name_Hall  -P2ybc


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.293(4)
_cell_length_b                   16.638(3)
_cell_length_c                   28.095(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.198(11)
_cell_angle_gamma                90.00
_cell_volume                     8847(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    273
_cell_measurement_theta_min      6.00
_cell_measurement_theta_max      20.00

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3800
_exptl_absorpt_coefficient_mu    2.209
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.686
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       
;
 φ- and ω-rotations with 1.10 ° and 165 sec per frame
;
_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            139819
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         3.16
_diffrn_reflns_theta_max         27.10
_reflns_number_total             19494
_reflns_number_gt                15137
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Bruker-Nonius, 2002)'
_computing_cell_refinement       'EVALCCD (Duisenberg, 2003)'
_computing_data_reduction        'EVALCCD (Duisenberg, 2003)'
_computing_structure_solution    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_refinement  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'SHELXTL 6.12 (Bruker AXS, 2002)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 An apparent short intermolecular H...H. contact is due to disorder of the 
 involved methyl group C68.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0375P)²+33.6290P] 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         19494
_refine_ls_number_parameters     1170
_refine_ls_number_restraints     616
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0480
_refine_ls_wR_factor_ref         0.1136
_refine_ls_wR_factor_gt          0.1038
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.093
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.242189(8) 0.358579(11) 0.164851(6) 0.02430(5) Uani 1 1 d . C .
Si1 Si 0.05507(7) 0.35625(9) 0.17329(5) 0.0304(3) Uani 1 1 d . C .
O1 O 0.24177(17) 0.2321(2) 0.17471(12) 0.0328(8) Uani 1 1 d . . .
O2 O 0.21050(16) 0.40158(19) 0.09246(11) 0.0260(7) Uani 1 1 d . . .
O3 O 0.25141(16) 0.4432(2) 0.22338(11) 0.0285(7) Uani 1 1 d . . .
N1 N 0.3353(2) 0.2894(2) 0.12082(13) 0.0273(8) Uani 1 1 d . . .
N2 N 0.33998(19) 0.4553(2) 0.14701(13) 0.0261(8) Uani 1 1 d . . .
N3 N 0.3633(2) 0.3368(3) 0.22051(14) 0.0318(9) Uani 1 1 d . . .
N4 N 0.1436(2) 0.3541(3) 0.16779(15) 0.0327(9) Uani 1 1 d . . .
C1 C 0.3571(3) 0.3491(3) 0.08681(16) 0.0312(11) Uani 1 1 d . C .
H1A H 0.3160 0.3617 0.0608 0.037 Uiso 1 1 calc R . .
H1B H 0.3942 0.3250 0.0714 0.037 Uiso 1 1 calc R . .
C2 C 0.3851(2) 0.4264(3) 0.11241(17) 0.0315(11) Uani 1 1 d . C .
H2A H 0.4338 0.4172 0.1305 0.038 Uiso 1 1 calc R . .
H2B H 0.3870 0.4686 0.0879 0.038 Uiso 1 1 calc R . .
C3 C 0.3862(2) 0.4772(3) 0.19430(17) 0.0329(11) Uani 1 1 d . C .
H3A H 0.3584 0.5084 0.2141 0.039 Uiso 1 1 calc R . .
H3B H 0.4255 0.5116 0.1883 0.039 Uiso 1 1 calc R . .
C4 C 0.4161(2) 0.4024(3) 0.22202(18) 0.0361(12) Uani 1 1 d . C .
H4A H 0.4562 0.3822 0.2082 0.043 Uiso 1 1 calc R . .
H4B H 0.4346 0.4171 0.2563 0.043 Uiso 1 1 calc R . .
C5 C 0.3928(3) 0.2590(3) 0.20734(17) 0.0340(11) Uani 1 1 d . C .
H5A H 0.3618 0.2145 0.2138 0.041 Uiso 1 1 calc R . .
H5B H 0.4400 0.2506 0.2279 0.041 Uiso 1 1 calc R . .
C6 C 0.3991(3) 0.2570(3) 0.15446(17) 0.0327(11) Uani 1 1 d . C .
H6A H 0.4410 0.2887 0.1504 0.039 Uiso 1 1 calc R . .
H6B H 0.4070 0.2008 0.1452 0.039 Uiso 1 1 calc R . .
C7 C 0.2955(3) 0.2249(3) 0.08941(18) 0.0367(12) Uani 1 1 d . C .
H7A H 0.3242 0.2081 0.0655 0.044 Uiso 1 1 calc R . .
H7B H 0.2513 0.2487 0.0710 0.044 Uiso 1 1 calc R . .
C8 C 0.2764(3) 0.1507(3) 0.11479(18) 0.0372(12) Uani 1 1 d . . .
C9 C 0.2479(3) 0.1568(3) 0.15704(18) 0.0353(12) Uani 1 1 d . C .
C10 C 0.2281(3) 0.0861(3) 0.1798(2) 0.0396(12) Uani 1 1 d . . .
C11 C 0.2324(3) 0.0142(4) 0.1551(2) 0.0499(15) Uani 1 1 d . C .
H11A H 0.2171 -0.0333 0.1687 0.060 Uiso 1 1 calc R . .
C12 C 0.2575(4) 0.0067(4) 0.1118(2) 0.0542(16) Uani 1 1 d . . .
C13 C 0.2801(3) 0.0772(4) 0.0932(2) 0.0491(15) Uani 1 1 d . C .
H13A H 0.2989 0.0744 0.0643 0.059 Uiso 1 1 calc R . .
C14 C 0.2040(3) 0.0878(3) 0.2289(2) 0.0447(14) Uani 1 1 d . C .
C15 C 0.1654(4) 0.0085(4) 0.2968(3) 0.064(2) Uani 1 1 d . C .
H15A H 0.1539 -0.0466 0.3073 0.077 Uiso 1 1 calc R . .
C16 C 0.1188(4) 0.1467(4) 0.2774(3) 0.068(2) Uani 1 1 d . C .
H16A H 0.0765 0.1823 0.2755 0.082 Uiso 1 1 calc R . .
C17 C 0.2438(4) 0.1268(4) 0.3183(2) 0.0570(17) Uani 1 1 d . C .
H17A H 0.2838 0.1496 0.3425 0.068 Uiso 1 1 calc R . .
C18 C 0.1856(4) 0.0034(4) 0.2459(3) 0.0590(18) Uani 1 1 d . . .
H18A H 0.2268 -0.0328 0.2474 0.071 Uiso 1 1 calc R C .
H18B H 0.1456 -0.0194 0.2222 0.071 Uiso 1 1 calc R . .
C19 C 0.1379(3) 0.1415(4) 0.2265(3) 0.0574(18) Uani 1 1 d . . .
H19A H 0.0977 0.1185 0.2031 0.069 Uiso 1 1 calc R C .
H19B H 0.1475 0.1959 0.2151 0.069 Uiso 1 1 calc R . .
C20 C 0.2647(3) 0.1198(4) 0.2679(2) 0.0481(15) Uani 1 1 d . . .
H20A H 0.2791 0.1734 0.2579 0.058 Uiso 1 1 calc R C .
H20B H 0.3058 0.0833 0.2704 0.058 Uiso 1 1 calc R . .
C21 C 0.0997(4) 0.0626(5) 0.2928(3) 0.078(2) Uani 1 1 d . . .
H21A H 0.0603 0.0404 0.2684 0.093 Uiso 1 1 calc R C .
H21B H 0.0844 0.0652 0.3244 0.093 Uiso 1 1 calc R . .
C22 C 0.2256(4) 0.0425(5) 0.3334(3) 0.067(2) Uani 1 1 d . . .
H22A H 0.2675 0.0073 0.3358 0.080 Uiso 1 1 calc R C .
H22B H 0.2123 0.0447 0.3657 0.080 Uiso 1 1 calc R . .
C23 C 0.1785(4) 0.1818(5) 0.3133(3) 0.066(2) Uani 1 1 d . . .
H23A H 0.1645 0.1875 0.3452 0.079 Uiso 1 1 calc R C .
H23B H 0.1901 0.2359 0.3024 0.079 Uiso 1 1 calc R . .
C24 C 0.2579(5) -0.0733(4) 0.0848(2) 0.081(3) Uani 1 1 d D C .
C25 C 0.2365(6) -0.1440(4) 0.1114(3) 0.097(3) Uani 1 1 d D . .
H25A H 0.1867 -0.1388 0.1138 0.145 Uiso 1 1 calc R C .
H25B H 0.2658 -0.1462 0.1440 0.145 Uiso 1 1 calc R . .
H25C H 0.2431 -0.1934 0.0938 0.145 Uiso 1 1 calc R . .
C26 C 0.2149(6) -0.0665(6) 0.0346(3) 0.115(3) Uani 1 1 d DU . .
H26A H 0.1654 -0.0568 0.0362 0.172 Uiso 1 1 calc R C .
H26B H 0.2187 -0.1165 0.0168 0.172 Uiso 1 1 calc R . .
H26C H 0.2326 -0.0217 0.0177 0.172 Uiso 1 1 calc R . .
C27 C 0.3375(6) -0.0899(4) 0.0785(3) 0.095(3) Uani 1 1 d D . .
H27A H 0.3685 -0.0927 0.1105 0.143 Uiso 1 1 calc R C .
H27B H 0.3531 -0.0462 0.0597 0.143 Uiso 1 1 calc R . .
H27C H 0.3395 -0.1409 0.0614 0.143 Uiso 1 1 calc R . .
C28 C 0.2972(2) 0.5277(3) 0.12757(16) 0.0291(10) Uani 1 1 d . C .
H28A H 0.3288 0.5751 0.1319 0.035 Uiso 1 1 calc R . .
H28B H 0.2609 0.5365 0.1475 0.035 Uiso 1 1 calc R . .
C29 C 0.2607(2) 0.5241(3) 0.07502(16) 0.0275(10) Uani 1 1 d . . .
C30 C 0.2139(2) 0.4611(3) 0.05926(16) 0.0261(10) Uani 1 1 d . C .
C31 C 0.1735(2) 0.4601(3) 0.01137(16) 0.0281(10) Uani 1 1 d . . .
C32 C 0.1843(3) 0.5248(3) -0.01811(16) 0.0301(10) Uani 1 1 d . C .
H32A H 0.1582 0.5255 -0.0505 0.036 Uiso 1 1 calc R . .
C33 C 0.2306(3) 0.5882(3) -0.00347(17) 0.0328(11) Uani 1 1 d . . .
C34 C 0.2690(3) 0.5863(3) 0.04413(16) 0.0304(10) Uani 1 1 d . C .
H34A H 0.3013 0.6285 0.0554 0.037 Uiso 1 1 calc R . .
C35 C 0.1192(3) 0.3941(3) -0.00765(16) 0.0318(11) Uani 1 1 d . C .
C36 C 0.0091(4) 0.3234(6) 0.0080(2) 0.074(2) Uani 1 1 d . C .
H36A H -0.0248 0.3195 0.0306 0.089 Uiso 1 1 calc R . .
C37 C 0.0205(4) 0.3491(4) -0.0763(2) 0.0612(19) Uani 1 1 d . C .
H37A H -0.0058 0.3640 -0.1094 0.073 Uiso 1 1 calc R . .
C38 C 0.0969(4) 0.2462(5) -0.0276(3) 0.073(2) Uani 1 1 d . C .
H38A H 0.1201 0.1926 -0.0285 0.088 Uiso 1 1 calc R . .
C39 C 0.0762(3) 0.4144(4) -0.0586(2) 0.0535(16) Uani 1 1 d . . .
H39A H 0.0524 0.4669 -0.0575 0.064 Uiso 1 1 calc R C .
H39B H 0.1087 0.4190 -0.0818 0.064 Uiso 1 1 calc R . .
C40 C 0.0647(3) 0.3885(4) 0.0258(2) 0.0516(16) Uani 1 1 d . . .
H40A H 0.0893 0.3757 0.0593 0.062 Uiso 1 1 calc R C .
H40B H 0.0409 0.4411 0.0266 0.062 Uiso 1 1 calc R . .
C41 C 0.1536(3) 0.3134(4) -0.0108(3) 0.0570(17) Uani 1 1 d . . .
H41A H 0.1819 0.2991 0.0214 0.068 Uiso 1 1 calc R C .
H41B H 0.1860 0.3166 -0.0340 0.068 Uiso 1 1 calc R . .
C42 C -0.0306(4) 0.3449(5) -0.0429(3) 0.076(2) Uani 1 1 d . . .
H42A H -0.0670 0.3037 -0.0545 0.092 Uiso 1 1 calc R C .
H42B H -0.0545 0.3974 -0.0422 0.092 Uiso 1 1 calc R . .
C43 C 0.0567(4) 0.2705(5) -0.0794(2) 0.075(2) Uani 1 1 d . . .
H43A H 0.0905 0.2752 -0.1016 0.089 Uiso 1 1 calc R C .
H43B H 0.0215 0.2287 -0.0923 0.089 Uiso 1 1 calc R . .
C44 C 0.0468(5) 0.2449(5) 0.0068(2) 0.075(3) Uani 1 1 d . . .
H44A H 0.0733 0.2324 0.0398 0.091 Uiso 1 1 calc R C .
H44B H 0.0116 0.2018 -0.0028 0.091 Uiso 1 1 calc R . .
C45 C 0.2375(3) 0.6587(3) -0.03811(17) 0.0370(12) Uani 1 1 d . A .
C46 C 0.2495(8) 0.6284(6) -0.0868(3) 0.061(4) Uani 0.658(15) 1 d P A 1
H46A H 0.2918 0.5945 -0.0819 0.092 Uiso 0.658(15) 1 calc PR A 1
H46B H 0.2559 0.6742 -0.1074 0.092 Uiso 0.658(15) 1 calc PR A 1
H46C H 0.2085 0.5968 -0.1025 0.092 Uiso 0.658(15) 1 calc PR A 1
C47 C 0.3020(6) 0.7152(6) -0.0172(4) 0.055(3) Uani 0.658(15) 1 d P A 1
H47A H 0.2945 0.7399 0.0130 0.082 Uiso 0.658(15) 1 calc PR A 1
H47B H 0.3060 0.7574 -0.0409 0.082 Uiso 0.658(15) 1 calc PR A 1
H47C H 0.3456 0.6835 -0.0108 0.082 Uiso 0.658(15) 1 calc PR A 1
C48 C 0.1717(6) 0.7097(7) -0.0445(5) 0.064(4) Uani 0.658(15) 1 d P A 1
H48A H 0.1659 0.7306 -0.0129 0.096 Uiso 0.658(15) 1 calc PR A 1
H48B H 0.1305 0.6770 -0.0585 0.096 Uiso 0.658(15) 1 calc PR A 1
H48C H 0.1759 0.7547 -0.0663 0.096 Uiso 0.658(15) 1 calc PR A 1
C48A C 0.1865(14) 0.6449(12) -0.0899(6) 0.056(7) Uani 0.342(15) 1 d P A 2
H48D H 0.1372 0.6448 -0.0859 0.084 Uiso 0.342(15) 1 calc PR A 2
H48E H 0.1976 0.5933 -0.1034 0.084 Uiso 0.342(15) 1 calc PR A 2
H48F H 0.1936 0.6884 -0.1121 0.084 Uiso 0.342(15) 1 calc PR A 2
C46A C 0.3112(13) 0.6583(19) -0.0460(10) 0.086(11) Uani 0.342(15) 1 d P A 2
H46D H 0.3439 0.6606 -0.0146 0.130 Uiso 0.342(15) 1 calc PR A 2
H46E H 0.3189 0.7050 -0.0656 0.130 Uiso 0.342(15) 1 calc PR A 2
H46F H 0.3197 0.6089 -0.0630 0.130 Uiso 0.342(15) 1 calc PR A 2
C47A C 0.2117(19) 0.7316(11) -0.0193(7) 0.073(10) Uani 0.342(15) 1 d P A 2
H47D H 0.2413 0.7446 0.0123 0.110 Uiso 0.342(15) 1 calc PR A 2
H47E H 0.1628 0.7237 -0.0154 0.110 Uiso 0.342(15) 1 calc PR A 2
H47F H 0.2136 0.7760 -0.0420 0.110 Uiso 0.342(15) 1 calc PR A 2
C49 C 0.3394(3) 0.3267(4) 0.26855(18) 0.0448(14) Uani 1 1 d . C .
H49A H 0.3739 0.2924 0.2901 0.054 Uiso 1 1 calc R B 1
H49B H 0.2932 0.2989 0.2628 0.054 Uiso 1 1 calc R B 1
C50 C 0.3321(7) 0.4103(7) 0.2952(4) 0.039(2) Uani 0.647(7) 1 d PDU C 1
C51 C 0.2810(13) 0.4656(10) 0.2719(5) 0.035(2) Uani 0.647(7) 1 d PDU C 1
C52 C 0.2699(7) 0.5384(7) 0.2946(4) 0.039(2) Uani 0.647(7) 1 d PDU C 1
C53 C 0.3110(5) 0.5505(6) 0.3414(3) 0.046(2) Uani 0.647(7) 1 d PDU C 1
H53A H 0.3039 0.5988 0.3578 0.055 Uiso 0.647(7) 1 calc PR C 1
C54 C 0.3618(6) 0.4963(7) 0.3654(3) 0.053(2) Uani 0.647(7) 1 d PDU C 1
C55 C 0.3724(6) 0.4266(7) 0.3411(3) 0.048(2) Uani 0.647(7) 1 d PDU C 1
H55A H 0.4075 0.3894 0.3558 0.058 Uiso 0.647(7) 1 calc PR C 1
C50A C 0.3203(14) 0.3881(14) 0.2926(7) 0.039(3) Uani 0.353(7) 1 d PDU C 2
C51A C 0.279(2) 0.451(2) 0.2684(8) 0.036(3) Uani 0.353(7) 1 d PDU C 2
C52A C 0.2595(14) 0.5163(14) 0.2946(7) 0.041(3) Uani 0.353(7) 1 d PDU C 2
C53A C 0.2837(10) 0.5130(12) 0.3453(6) 0.047(3) Uani 0.353(7) 1 d PDU C 2
H53B H 0.2698 0.5551 0.3642 0.056 Uiso 0.353(7) 1 calc PR C 2
C54A C 0.3267(10) 0.4523(11) 0.3700(5) 0.049(3) Uani 0.353(7) 1 d PDU C 2
C55A C 0.3446(10) 0.3896(12) 0.3427(6) 0.045(3) Uani 0.353(7) 1 d PDU C 2
H55B H 0.3736 0.3472 0.3581 0.054 Uiso 0.353(7) 1 calc PR C 2
C56 C 0.2182(3) 0.5988(3) 0.27072(18) 0.0359(12) Uani 1 1 d . . .
C57 C 0.1004(3) 0.6347(4) 0.2182(2) 0.0493(15) Uani 1 1 d . . .
H57A H 0.0541 0.6123 0.2012 0.059 Uiso 1 1 calc R C .
C58 C 0.1579(3) 0.7319(4) 0.2809(2) 0.0557(17) Uani 1 1 d . . .
H58A H 0.1492 0.7729 0.3050 0.067 Uiso 1 1 calc R C .
C59 C 0.2081(4) 0.7083(4) 0.2071(2) 0.0562(16) Uani 1 1 d . . .
H59A H 0.2326 0.7340 0.1827 0.067 Uiso 1 1 calc R C .
C60 C 0.1457(3) 0.5665(3) 0.2451(2) 0.0396(12) Uani 1 1 d . C .
H60A H 0.1524 0.5241 0.2218 0.048 Uiso 1 1 calc R . .
H60B H 0.1210 0.5424 0.2694 0.048 Uiso 1 1 calc R . .
C61 C 0.2045(3) 0.6641(4) 0.3074(2) 0.0545(17) Uani 1 1 d . C .
H61A H 0.1808 0.6395 0.3320 0.065 Uiso 1 1 calc R . .
H61B H 0.2501 0.6868 0.3243 0.065 Uiso 1 1 calc R . .
C62 C 0.0874(3) 0.6970(4) 0.2552(3) 0.0585(17) Uani 1 1 d . C .
H62A H 0.0630 0.6715 0.2793 0.070 Uiso 1 1 calc R . .
H62B H 0.0568 0.7404 0.2387 0.070 Uiso 1 1 calc R . .
C63 C 0.2541(3) 0.6411(4) 0.2333(2) 0.0446(13) Uani 1 1 d . C .
H63A H 0.2998 0.6638 0.2500 0.054 Uiso 1 1 calc R . .
H63B H 0.2638 0.6013 0.2093 0.054 Uiso 1 1 calc R . .
C64 C 0.1377(4) 0.6725(4) 0.1813(2) 0.0554(17) Uani 1 1 d . C .
H64A H 0.1077 0.7153 0.1635 0.067 Uiso 1 1 calc R . .
H64B H 0.1462 0.6314 0.1576 0.067 Uiso 1 1 calc R . .
C65 C 0.1944(4) 0.7713(4) 0.2441(3) 0.069(2) Uani 1 1 d . C .
H65A H 0.2398 0.7950 0.2607 0.083 Uiso 1 1 calc R . .
H65B H 0.1645 0.8150 0.2273 0.083 Uiso 1 1 calc R . .
C66 C 0.4011(7) 0.5071(8) 0.4173(4) 0.088(3) Uani 0.647(7) 1 d PDU C 1
C67 C 0.3795(8) 0.5780(8) 0.4417(4) 0.085(4) Uani 0.647(7) 1 d PDU C 1
H67A H 0.3900 0.6266 0.4248 0.127 Uiso 0.647(7) 1 calc PR C 1
H67B H 0.4053 0.5794 0.4754 0.127 Uiso 0.647(7) 1 calc PR C 1
H67C H 0.3286 0.5753 0.4413 0.127 Uiso 0.647(7) 1 calc PR C 1
C68 C 0.4745(7) 0.4911(12) 0.4215(6) 0.113(5) Uani 0.647(7) 1 d PDU C 1
H68A H 0.4955 0.5319 0.4035 0.170 Uiso 0.647(7) 1 calc PR C 1
H68B H 0.4808 0.4378 0.4081 0.170 Uiso 0.647(7) 1 calc PR C 1
H68C H 0.4977 0.4925 0.4558 0.170 Uiso 0.647(7) 1 calc PR C 1
C69 C 0.3830(12) 0.4284(10) 0.4497(5) 0.123(5) Uani 0.647(7) 1 d PDU C 1
H69A H 0.4080 0.4342 0.4834 0.184 Uiso 0.647(7) 1 calc PR C 1
H69B H 0.3984 0.3789 0.4359 0.184 Uiso 0.647(7) 1 calc PR C 1
H69C H 0.3320 0.4259 0.4487 0.184 Uiso 0.647(7) 1 calc PR C 1
C66A C 0.3429(15) 0.4450(17) 0.4262(9) 0.087(4) Uani 0.353(7) 1 d PU C 2
C67A C 0.3479(14) 0.5312(16) 0.4485(8) 0.077(5) Uani 0.353(7) 1 d PU C 2
H67D H 0.3005 0.5542 0.4449 0.116 Uiso 0.353(7) 1 calc PR C 2
H67E H 0.3769 0.5652 0.4317 0.116 Uiso 0.353(7) 1 calc PR C 2
H67F H 0.3697 0.5282 0.4830 0.116 Uiso 0.353(7) 1 calc PR C 2
C68A C 0.2896(16) 0.3799(18) 0.4447(9) 0.101(7) Uani 0.353(7) 1 d PU C 2
H68D H 0.2407 0.3986 0.4354 0.151 Uiso 0.353(7) 1 calc PR C 2
H68E H 0.3020 0.3748 0.4801 0.151 Uiso 0.353(7) 1 calc PR C 2
H68F H 0.2944 0.3275 0.4298 0.151 Uiso 0.353(7) 1 calc PR C 2
C69A C 0.4419(18) 0.434(2) 0.4384(10) 0.108(6) Uani 0.353(7) 1 d PU C 2
H69D H 0.4545 0.3802 0.4291 0.162 Uiso 0.353(7) 1 calc PR C 2
H69E H 0.4606 0.4426 0.4731 0.162 Uiso 0.353(7) 1 calc PR C 2
H69F H 0.4622 0.4743 0.4195 0.162 Uiso 0.353(7) 1 calc PR C 2
C70 C 0.0093(3) 0.2650(4) 0.1448(2) 0.0449(14) Uani 1 1 d . . .
H70A H 0.0170 0.2600 0.1115 0.067 Uiso 1 1 calc R C .
H70B H -0.0414 0.2694 0.1445 0.067 Uiso 1 1 calc R . .
H70C H 0.0282 0.2174 0.1635 0.067 Uiso 1 1 calc R . .
C71 C 0.0142(3) 0.4462(4) 0.1406(2) 0.0490(15) Uani 1 1 d . . .
H71A H 0.0380 0.4946 0.1555 0.074 Uiso 1 1 calc R C .
H71B H -0.0359 0.4484 0.1424 0.074 Uiso 1 1 calc R . .
H71C H 0.0190 0.4433 0.1065 0.074 Uiso 1 1 calc R . .
C72 C 0.0519(3) 0.3634(4) 0.2389(2) 0.0475(14) Uani 1 1 d . . .
H72A H 0.0777 0.4113 0.2528 0.071 Uiso 1 1 calc R C .
H72B H 0.0738 0.3154 0.2558 0.071 Uiso 1 1 calc R . .
H72C H 0.0026 0.3671 0.2428 0.071 Uiso 1 1 calc R . .
Sb1 Sb 0.47044(3) 0.79156(3) 0.64247(2) 0.07641(17) Uani 1 1 d . . .
F11 F 0.4867(3) 0.6882(3) 0.6683(2) 0.116(2) Uani 1 1 d . . .
F12 F 0.4713(4) 0.8294(4) 0.7043(2) 0.140(3) Uani 1 1 d . . .
F13 F 0.4552(2) 0.8962(3) 0.61889(16) 0.0825(13) Uani 1 1 d . . .
F14 F 0.4629(5) 0.7504(5) 0.5802(3) 0.159(3) Uani 1 1 d U . .
F15 F 0.5650(3) 0.8047(4) 0.6485(3) 0.129(2) Uani 1 1 d U . .
F16 F 0.3730(3) 0.7766(3) 0.6366(3) 0.135(2) Uani 1 1 d . . .
C101 C 0.1117(9) -0.0292(9) -0.0945(5) 0.147(4) Uani 1 1 d DU . .
H101 H 0.1578 -0.0514 -0.0860 0.176 Uiso 1 1 calc R . .
C102 C 0.0563(9) -0.0653(10) -0.0802(6) 0.166(4) Uani 1 1 d U . .
H102 H 0.0651 -0.1135 -0.0618 0.199 Uiso 1 1 calc R . .
C103 C -0.0138(9) -0.0362(10) -0.0907(6) 0.178(4) Uani 1 1 d U . .
H103 H -0.0512 -0.0583 -0.0773 0.213 Uiso 1 1 calc R . .
C104 C -0.0218(9) 0.0266(10) -0.1218(5) 0.159(4) Uani 1 1 d U . .
H104 H -0.0682 0.0460 -0.1339 0.191 Uiso 1 1 calc R . .
C105 C 0.0335(8) 0.0636(9) -0.1367(5) 0.135(3) Uani 1 1 d DU . .
H105 H 0.0252 0.1077 -0.1585 0.162 Uiso 1 1 calc R . .
C106 C 0.1007(9) 0.0366(9) -0.1201(5) 0.133(3) Uani 1 1 d DU . .
C107 C 0.1632(10) 0.0871(11) -0.1249(6) 0.202(6) Uani 1 1 d DU . .
H10A H 0.1472 0.1344 -0.1448 0.303 Uiso 1 1 calc R . .
H10B H 0.1955 0.0555 -0.1405 0.303 Uiso 1 1 calc R . .
H10C H 0.1877 0.1043 -0.0927 0.303 Uiso 1 1 calc R . .
C201 C 0.3992(5) 0.8901(8) 0.2413(4) 0.101(4) Uani 0.629(9) 1 d PGU D 1
H201 H 0.3942 0.8761 0.2080 0.122 Uiso 0.629(9) 1 calc PR D 1
C202 C 0.3909(5) 0.8317(6) 0.2752(5) 0.112(3) Uani 0.629(9) 1 d PGU D 1
H202 H 0.3802 0.7779 0.2650 0.134 Uiso 0.629(9) 1 calc PR D 1
C203 C 0.3982(6) 0.8521(8) 0.3239(5) 0.117(3) Uani 0.629(9) 1 d PGU D 1
H203 H 0.3925 0.8122 0.3470 0.140 Uiso 0.629(9) 1 calc PR D 1
C204 C 0.4138(5) 0.9308(9) 0.3387(4) 0.112(3) Uani 0.629(9) 1 d PGU D 1
H204 H 0.4187 0.9447 0.3720 0.135 Uiso 0.629(9) 1 calc PR D 1
C205 C 0.4221(5) 0.9892(6) 0.3049(5) 0.103(3) Uani 0.629(9) 1 d PGU D 1
H205 H 0.4328 1.0430 0.3150 0.124 Uiso 0.629(9) 1 calc PR D 1
C206 C 0.4148(5) 0.9688(7) 0.2562(4) 0.099(4) Uani 0.629(9) 1 d PGU D 1
C207 C 0.4274(8) 1.0245(11) 0.2161(6) 0.113(5) Uani 0.629(9) 1 d PU D 1
H20C H 0.4186 0.9955 0.1851 0.169 Uiso 0.629(9) 1 calc PR D 1
H20D H 0.4764 1.0435 0.2231 0.169 Uiso 0.629(9) 1 calc PR D 1
H20E H 0.3953 1.0706 0.2139 0.169 Uiso 0.629(9) 1 calc PR D 1
C211 C 0.4112(10) 0.9386(10) 0.3281(9) 0.112(4) Uani 0.380(9) 1 d PGU E 2
H211 H 0.4113 0.9957 0.3280 0.135 Uiso 0.380(9) 1 calc PR E 2
C212 C 0.4211(8) 0.8972(14) 0.3719(7) 0.114(4) Uani 0.380(9) 1 d PGU E 2
H212 H 0.4279 0.9259 0.4016 0.137 Uiso 0.380(9) 1 calc PR E 2
C213 C 0.4209(8) 0.8136(14) 0.3721(7) 0.116(4) Uani 0.380(9) 1 d PGU E 2
H213 H 0.4276 0.7853 0.4020 0.139 Uiso 0.380(9) 1 calc PR E 2
C214 C 0.4108(8) 0.7715(10) 0.3286(9) 0.116(4) Uani 0.380(9) 1 d PGU E 2
H214 H 0.4107 0.7144 0.3287 0.139 Uiso 0.380(9) 1 calc PR E 2
C215 C 0.4009(9) 0.8130(13) 0.2848(7) 0.113(4) Uani 0.380(9) 1 d PGU E 2
H215 H 0.3940 0.7842 0.2550 0.135 Uiso 0.380(9) 1 calc PR E 2
C216 C 0.4011(9) 0.8965(13) 0.2846(7) 0.108(3) Uani 0.380(9) 1 d PGU E 2
C217 C 0.3999(17) 0.945(2) 0.2445(12) 0.112(6) Uani 0.380(9) 1 d PU E 2
H21C H 0.4005 1.0017 0.2544 0.168 Uiso 0.380(9) 1 calc PR E 2
H21D H 0.3568 0.9344 0.2204 0.168 Uiso 0.380(9) 1 calc PR E 2
H21E H 0.4413 0.9338 0.2303 0.168 Uiso 0.380(9) 1 calc PR E 2
C301 C 0.4368(12) 0.6666(19) 0.3769(10) 0.237(11) Uani 0.491(8) 1 d PGU F 2
H301 H 0.3988 0.6811 0.3515 0.284 Uiso 0.491(8) 1 calc PR F 2
C302 C 0.4525(14) 0.7133(14) 0.4186(13) 0.244(11) Uani 0.491(8) 1 d PGU F 2
H302 H 0.4251 0.7597 0.4217 0.293 Uiso 0.491(8) 1 calc PR F 2
C303 C 0.5081(17) 0.6920(18) 0.4557(9) 0.246(11) Uani 0.491(8) 1 d PGU F 2
H303 H 0.5188 0.7240 0.4842 0.295 Uiso 0.491(8) 1 calc PR F 2
C304 C 0.5482(13) 0.6241(19) 0.4511(10) 0.246(11) Uani 0.491(8) 1 d PGU F 2
H304 H 0.5863 0.6096 0.4765 0.295 Uiso 0.491(8) 1 calc PR F 2
C305 C 0.5326(15) 0.5773(14) 0.4094(13) 0.240(11) Uani 0.491(8) 1 d PGU F 2
H305 H 0.5600 0.5309 0.4063 0.288 Uiso 0.491(8) 1 calc PR F 2
C306 C 0.4769(16) 0.5986(18) 0.3723(9) 0.233(10) Uani 0.491(8) 1 d PGU F 2
C307 C 0.466(2) 0.557(2) 0.3203(15) 0.247(13) Uani 0.491(8) 1 d PU F 2
H30A H 0.4249 0.5797 0.2989 0.371 Uiso 0.491(8) 1 calc PR F 2
H30B H 0.4595 0.4989 0.3237 0.371 Uiso 0.491(8) 1 calc PR F 2
H30C H 0.5084 0.5661 0.3062 0.371 Uiso 0.491(8) 1 calc PR F 2
C401 C 0.4592(6) 0.994(2) 0.4928(8) 0.321(13) Uani 1 1 d DU . .
H40C H 0.4450 0.9595 0.4638 0.385 Uiso 1 1 calc R . .
H40D H 0.4379 0.9741 0.5199 0.385 Uiso 1 1 calc R . .
C402 C 0.4467(14) 1.076(2) 0.4830(8) 0.325(13) Uani 1 1 d DU . .
H40E H 0.4781 1.0933 0.4610 0.390 Uiso 1 1 calc R . .
H40F H 0.4615 1.1055 0.5139 0.390 Uiso 1 1 calc R . .
C403 C 0.3705(13) 1.1028(19) 0.4604(6) 0.330(13) Uani 1 1 d DU . .
H40G H 0.3701 1.1607 0.4539 0.495 Uiso 1 1 calc R . .
H40H H 0.3390 1.0910 0.4830 0.495 Uiso 1 1 calc R . .
H40I H 0.3542 1.0738 0.4299 0.495 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 N4 1.921(4) . ?
U1 O1 2.122(3) . ?
U1 O2 2.131(3) . ?
U1 O3 2.146(3) . ?
U1 N3 2.572(4) . ?
U1 N2 2.602(4) . ?
U1 N1 2.636(4) . ?
Si1 N4 1.745(4) . ?
Si1 C71 1.851(6) . ?
Si1 C70 1.857(6) . ?
Si1 C72 1.860(6) . ?
O1 C9 1.362(6) . ?
O2 C30 1.370(5) . ?
O3 C51A 1.28(2) . ?
O3 C51 1.422(11) . ?
N1 C1 1.493(6) . ?
N1 C6 1.499(6) . ?
N1 C7 1.503(6) . ?
N2 C3 1.494(6) . ?
N2 C28 1.502(6) . ?
N2 C2 1.504(6) . ?
N3 C4 1.488(7) . ?
N3 C5 1.490(6) . ?
N3 C49 1.517(6) . ?
C1 C2 1.521(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.522(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.514(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.506(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C13 1.374(8) . ?
C8 C9 1.405(7) . ?
C9 C10 1.426(7) . ?
C10 C11 1.393(8) . ?
C10 C14 1.539(8) . ?
C11 C12 1.398(9) . ?
C11 H11A 0.9500 . ?
C12 C13 1.389(8) . ?
C12 C24 1.533(9) . ?
C13 H13A 0.9500 . ?
C14 C20 1.537(9) . ?
C14 C18 1.546(8) . ?
C14 C19 1.548(8) . ?
C15 C22 1.504(11) . ?
C15 C21 1.542(9) . ?
C15 C18 1.558(9) . ?
C15 H15A 1.0000 . ?
C16 C23 1.494(11) . ?
C16 C21 1.530(9) . ?
C16 C19 1.549(10) . ?
C16 H16A 1.0000 . ?
C17 C22 1.526(10) . ?
C17 C23 1.540(9) . ?
C17 C20 1.550(8) . ?
C17 H17A 1.0000 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.493(9) . ?
C24 C26 1.496(10) . ?
C24 C27 1.605(12) . ?
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 C29 1.508(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C34 1.380(7) . ?
C29 C30 1.398(6) . ?
C30 C31 1.418(6) . ?
C31 C32 1.398(7) . ?
C31 C35 1.541(6) . ?
C32 C33 1.392(7) . ?
C32 H32A 0.9500 . ?
C33 C34 1.398(7) . ?
C33 C45 1.546(7) . ?
C34 H34A 0.9500 . ?
C35 C41 1.508(8) . ?
C35 C40 1.544(7) . ?
C35 C39 1.546(7) . ?
C36 C44 1.497(12) . ?
C36 C42 1.529(10) . ?
C36 C40 1.538(9) . ?
C36 H36A 1.0000 . ?
C37 C42 1.488(10) . ?
C37 C43 1.495(11) . ?
C37 C39 1.541(8) . ?
C37 H37A 1.0000 . ?
C38 C44 1.495(11) . ?
C38 C43 1.562(10) . ?
C38 C41 1.573(9) . ?
C38 H38A 1.0000 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C47A 1.45(2) . ?
C45 C46A 1.48(2) . ?
C45 C48 1.509(12) . ?
C45 C46 1.518(10) . ?
C45 C47 1.579(10) . ?
C45 C48A 1.608(18) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48A H48D 0.9800 . ?
C48A H48E 0.9800 . ?
C48A H48F 0.9800 . ?
C46A H46D 0.9800 . ?
C46A H46E 0.9800 . ?
C46A H46F 0.9800 . ?
C47A H47D 0.9800 . ?
C47A H47E 0.9800 . ?
C47A H47F 0.9800 . ?
C49 C50A 1.32(2) . ?
C49 C50 1.599(12) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C55 1.397(10) . ?
C50 C51 1.413(10) . ?
C51 C52 1.404(11) . ?
C52 C53 1.412(10) . ?
C52 C56 1.482(12) . ?
C53 C54 1.404(11) . ?
C53 H53A 0.9500 . ?
C54 C55 1.380(12) . ?
C54 C66 1.520(13) . ?
C55 H55A 0.9500 . ?
C50A C55A 1.397(15) . ?
C50A C51A 1.411(15) . ?
C51A C52A 1.402(16) . ?
C52A C53A 1.411(15) . ?
C52A C56 1.66(2) . ?
C53A C54A 1.401(15) . ?
C53A H53B 0.9500 . ?
C54A C55A 1.378(16) . ?
C54A C66A 1.55(3) . ?
C55A H55B 0.9500 . ?
C56 C63 1.537(8) . ?
C56 C60 1.539(7) . ?
C56 C61 1.555(7) . ?
C57 C64 1.508(10) . ?
C57 C62 1.524(8) . ?
C57 C60 1.539(8) . ?
C57 H57A 1.0000 . ?
C58 C65 1.509(10) . ?
C58 C62 1.524(9) . ?
C58 C61 1.541(9) . ?
C58 H58A 1.0000 . ?
C59 C63 1.524(9) . ?
C59 C64 1.530(9) . ?
C59 C65 1.535(9) . ?
C59 H59A 1.0000 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C68 1.423(15) . ?
C66 C67 1.465(13) . ?
C66 C69 1.669(17) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C66A C67A 1.56(3) . ?
C66A C68A 1.65(4) . ?
C66A C69A 1.88(4) . ?
C67A H67D 0.9800 . ?
C67A H67E 0.9800 . ?
C67A H67F 0.9800 . ?
C68A H68D 0.9800 . ?
C68A H68E 0.9800 . ?
C68A H68F 0.9800 . ?
C69A H69D 0.9800 . ?
C69A H69E 0.9800 . ?
C69A H69F 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
Sb1 F15 1.812(6) . ?
Sb1 F12 1.845(6) . ?
Sb1 F14 1.858(7) . ?
Sb1 F13 1.866(4) . ?
Sb1 F11 1.869(4) . ?
Sb1 F16 1.873(6) . ?
C101 C106 1.305(17) . ?
C101 C102 1.354(18) . ?
C101 H101 0.9500 . ?
C102 C103 1.41(2) . ?
C102 H102 0.9500 . ?
C103 C104 1.352(18) . ?
C103 H103 0.9500 . ?
C104 C105 1.366(18) . ?
C104 H104 0.9500 . ?
C105 C106 1.367(17) . ?
C105 H105 0.9500 . ?
C106 C107 1.496(19) . ?
C107 H10A 0.9800 . ?
C107 H10B 0.9800 . ?
C107 H10C 0.9800 . ?
C201 C202 1.3900 . ?
C201 C206 1.3900 . ?
C201 H201 0.9500 . ?
C202 C203 1.3900 . ?
C202 H202 0.9500 . ?
C203 C204 1.3900 . ?
C203 H203 0.9500 . ?
C204 C205 1.3900 . ?
C204 H204 0.9500 . ?
C205 C206 1.3900 . ?
C205 H205 0.9500 . ?
C206 C207 1.52(2) . ?
C207 H20C 0.9800 . ?
C207 H20D 0.9800 . ?
C207 H20E 0.9800 . ?
C211 C212 1.3900 . ?
C211 C216 1.3900 . ?
C211 H211 0.9500 . ?
C212 C213 1.3900 . ?
C212 H212 0.9500 . ?
C213 C214 1.3900 . ?
C213 H213 0.9500 . ?
C214 C215 1.3900 . ?
C214 H214 0.9500 . ?
C215 C216 1.3900 . ?
C215 H215 0.9500 . ?
C216 C217 1.38(4) . ?
C217 H21C 0.9800 . ?
C217 H21D 0.9800 . ?
C217 H21E 0.9800 . ?
C301 C302 1.3900 . ?
C301 C306 1.3900 . ?
C301 H301 0.9500 . ?
C302 C303 1.3900 . ?
C302 H302 0.9500 . ?
C303 C304 1.3900 . ?
C303 H303 0.9500 . ?
C304 C305 1.3900 . ?
C304 H304 0.9500 . ?
C305 C306 1.3900 . ?
C305 H305 0.9500 . ?
C306 C307 1.60(4) . ?
C307 H30A 0.9800 . ?
C307 H30B 0.9800 . ?
C307 H30C 0.9800 . ?
C401 C402 1.40(4) . ?
C401 C401 1.56(2) 3_676 ?
C401 H40C 0.9900 . ?
C401 H40D 0.9900 . ?
C402 C403 1.55(4) . ?
C402 H40E 0.9900 . ?
C402 H40F 0.9900 . ?
C403 H40G 0.9800 . ?
C403 H40H 0.9800 . ?
C403 H40I 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 U1 O1 85.84(15) . . ?
N4 U1 O2 87.19(14) . . ?
O1 U1 O2 116.73(12) . . ?
N4 U1 O3 85.86(15) . . ?
O1 U1 O3 123.53(12) . . ?
O2 U1 O3 118.49(12) . . ?
N4 U1 N3 139.32(15) . . ?
O1 U1 N3 78.87(13) . . ?
O2 U1 N3 133.32(12) . . ?
O3 U1 N3 72.31(12) . . ?
N4 U1 N2 142.47(15) . . ?
O1 U1 N2 131.28(12) . . ?
O2 U1 N2 72.11(11) . . ?
O3 U1 N2 77.66(12) . . ?
N3 U1 N2 66.25(13) . . ?
N4 U1 N1 140.75(16) . . ?
O1 U1 N1 69.45(12) . . ?
O2 U1 N1 78.10(12) . . ?
O3 U1 N1 133.11(12) . . ?
N3 U1 N1 66.57(12) . . ?
N2 U1 N1 66.01(12) . . ?
N4 Si1 C71 107.6(2) . . ?
N4 Si1 C70 109.7(2) . . ?
C71 Si1 C70 109.1(3) . . ?
N4 Si1 C72 108.1(2) . . ?
C71 Si1 C72 110.4(3) . . ?
C70 Si1 C72 112.0(3) . . ?
C9 O1 U1 149.6(3) . . ?
C30 O2 U1 148.2(3) . . ?
C51A O3 U1 141.5(11) . . ?
C51 O3 U1 149.9(5) . . ?
C1 N1 C6 110.2(4) . . ?
C1 N1 C7 105.9(3) . . ?
C6 N1 C7 112.1(4) . . ?
C1 N1 U1 108.2(3) . . ?
C6 N1 U1 114.4(3) . . ?
C7 N1 U1 105.7(3) . . ?
C3 N2 C28 108.6(4) . . ?
C3 N2 C2 109.4(4) . . ?
C28 N2 C2 111.6(4) . . ?
C3 N2 U1 108.0(3) . . ?
C28 N2 U1 101.5(2) . . ?
C2 N2 U1 117.3(3) . . ?
C4 N3 C5 110.5(4) . . ?
C4 N3 C49 112.3(4) . . ?
C5 N3 C49 108.8(4) . . ?
C4 N3 U1 116.8(3) . . ?
C5 N3 U1 108.5(3) . . ?
C49 N3 U1 99.2(3) . . ?
Si1 N4 U1 175.8(3) . . ?
N1 C1 C2 112.2(4) . . ?
N1 C1 H1A 109.2 . . ?
C2 C1 H1A 109.2 . . ?
N1 C1 H1B 109.2 . . ?
C2 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
N2 C2 C1 112.3(4) . . ?
N2 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
N2 C2 H2B 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.9 . . ?
N2 C3 C4 110.9(4) . . ?
N2 C3 H3A 109.5 . . ?
C4 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 108.0 . . ?
N3 C4 C3 113.3(4) . . ?
N3 C4 H4A 108.9 . . ?
C3 C4 H4A 108.9 . . ?
N3 C4 H4B 108.9 . . ?
C3 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
N3 C5 C6 111.7(4) . . ?
N3 C5 H5A 109.3 . . ?
C6 C5 H5A 109.3 . . ?
N3 C5 H5B 109.3 . . ?
C6 C5 H5B 109.3 . . ?
H5A C5 H5B 107.9 . . ?
N1 C6 C5 113.5(4) . . ?
N1 C6 H6A 108.9 . . ?
C5 C6 H6A 108.9 . . ?
N1 C6 H6B 108.9 . . ?
C5 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
N1 C7 C8 116.9(4) . . ?
N1 C7 H7A 108.1 . . ?
C8 C7 H7A 108.1 . . ?
N1 C7 H7B 108.1 . . ?
C8 C7 H7B 108.1 . . ?
H7A C7 H7B 107.3 . . ?
C13 C8 C9 120.0(5) . . ?
C13 C8 C7 118.8(5) . . ?
C9 C8 C7 120.9(5) . . ?
O1 C9 C8 116.7(4) . . ?
O1 C9 C10 123.1(5) . . ?
C8 C9 C10 120.1(5) . . ?
C11 C10 C9 116.0(5) . . ?
C11 C10 C14 121.3(5) . . ?
C9 C10 C14 122.7(5) . . ?
C10 C11 C12 125.0(5) . . ?
C10 C11 H11A 117.5 . . ?
C12 C11 H11A 117.5 . . ?
C13 C12 C11 116.1(6) . . ?
C13 C12 C24 120.9(6) . . ?
C11 C12 C24 122.9(6) . . ?
C8 C13 C12 122.5(6) . . ?
C8 C13 H13A 118.8 . . ?
C12 C13 H13A 118.8 . . ?
C20 C14 C10 108.9(4) . . ?
C20 C14 C18 106.5(5) . . ?
C10 C14 C18 112.8(5) . . ?
C20 C14 C19 109.8(5) . . ?
C10 C14 C19 111.2(5) . . ?
C18 C14 C19 107.6(5) . . ?
C22 C15 C21 110.2(7) . . ?
C22 C15 C18 110.5(5) . . ?
C21 C15 C18 108.2(6) . . ?
C22 C15 H15A 109.3 . . ?
C21 C15 H15A 109.3 . . ?
C18 C15 H15A 109.3 . . ?
C23 C16 C21 111.4(6) . . ?
C23 C16 C19 110.8(5) . . ?
C21 C16 C19 108.8(7) . . ?
C23 C16 H16A 108.6 . . ?
C21 C16 H16A 108.6 . . ?
C19 C16 H16A 108.6 . . ?
C22 C17 C23 110.1(6) . . ?
C22 C17 C20 107.4(6) . . ?
C23 C17 C20 108.4(5) . . ?
C22 C17 H17A 110.3 . . ?
C23 C17 H17A 110.3 . . ?
C20 C17 H17A 110.3 . . ?
C14 C18 C15 110.3(6) . . ?
C14 C18 H18A 109.6 . . ?
C15 C18 H18A 109.6 . . ?
C14 C18 H18B 109.6 . . ?
C15 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
C14 C19 C16 109.5(5) . . ?
C14 C19 H19A 109.8 . . ?
C16 C19 H19A 109.8 . . ?
C14 C19 H19B 109.8 . . ?
C16 C19 H19B 109.8 . . ?
H19A C19 H19B 108.2 . . ?
C14 C20 C17 112.3(5) . . ?
C14 C20 H20A 109.1 . . ?
C17 C20 H20A 109.1 . . ?
C14 C20 H20B 109.1 . . ?
C17 C20 H20B 109.1 . . ?
H20A C20 H20B 107.9 . . ?
C16 C21 C15 108.4(5) . . ?
C16 C21 H21A 110.0 . . ?
C15 C21 H21A 110.0 . . ?
C16 C21 H21B 110.0 . . ?
C15 C21 H21B 110.0 . . ?
H21A C21 H21B 108.4 . . ?
C15 C22 C17 110.1(6) . . ?
C15 C22 H22A 109.6 . . ?
C17 C22 H22A 109.6 . . ?
C15 C22 H22B 109.6 . . ?
C17 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
C16 C23 C17 109.8(6) . . ?
C16 C23 H23A 109.7 . . ?
C17 C23 H23A 109.7 . . ?
C16 C23 H23B 109.7 . . ?
C17 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
C25 C24 C26 112.0(7) . . ?
C25 C24 C12 114.1(6) . . ?
C26 C24 C12 110.3(7) . . ?
C25 C24 C27 106.4(7) . . ?
C26 C24 C27 106.0(8) . . ?
C12 C24 C27 107.5(6) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N2 C28 C29 116.3(4) . . ?
N2 C28 H28A 108.2 . . ?
C29 C28 H28A 108.2 . . ?
N2 C28 H28B 108.2 . . ?
C29 C28 H28B 108.2 . . ?
H28A C28 H28B 107.4 . . ?
C34 C29 C30 120.7(4) . . ?
C34 C29 C28 119.7(4) . . ?
C30 C29 C28 119.4(4) . . ?
O2 C30 C29 116.1(4) . . ?
O2 C30 C31 123.2(4) . . ?
C29 C30 C31 120.8(4) . . ?
C32 C31 C30 115.8(4) . . ?
C32 C31 C35 120.9(4) . . ?
C30 C31 C35 123.3(4) . . ?
C33 C32 C31 124.7(4) . . ?
C33 C32 H32A 117.6 . . ?
C31 C32 H32A 117.6 . . ?
C32 C33 C34 117.1(4) . . ?
C32 C33 C45 121.2(4) . . ?
C34 C33 C45 121.7(4) . . ?
C29 C34 C33 120.9(4) . . ?
C29 C34 H34A 119.5 . . ?
C33 C34 H34A 119.5 . . ?
C41 C35 C31 112.2(4) . . ?
C41 C35 C40 110.0(5) . . ?
C31 C35 C40 109.2(4) . . ?
C41 C35 C39 107.7(5) . . ?
C31 C35 C39 111.8(4) . . ?
C40 C35 C39 105.8(5) . . ?
C44 C36 C42 110.0(7) . . ?
C44 C36 C40 108.1(6) . . ?
C42 C36 C40 109.3(6) . . ?
C44 C36 H36A 109.8 . . ?
C42 C36 H36A 109.8 . . ?
C40 C36 H36A 109.8 . . ?
C42 C37 C43 111.7(6) . . ?
C42 C37 C39 109.6(6) . . ?
C43 C37 C39 109.3(6) . . ?
C42 C37 H37A 108.7 . . ?
C43 C37 H37A 108.7 . . ?
C39 C37 H37A 108.7 . . ?
C44 C38 C43 109.9(7) . . ?
C44 C38 C41 108.3(6) . . ?
C43 C38 C41 106.7(6) . . ?
C44 C38 H38A 110.6 . . ?
C43 C38 H38A 110.6 . . ?
C41 C38 H38A 110.6 . . ?
C37 C39 C35 111.0(5) . . ?
C37 C39 H39A 109.4 . . ?
C35 C39 H39A 109.4 . . ?
C37 C39 H39B 109.4 . . ?
C35 C39 H39B 109.4 . . ?
H39A C39 H39B 108.0 . . ?
C36 C40 C35 110.9(5) . . ?
C36 C40 H40A 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 108.0 . . ?
C35 C41 C38 111.2(5) . . ?
C35 C41 H41A 109.4 . . ?
C38 C41 H41A 109.4 . . ?
C35 C41 H41B 109.4 . . ?
C38 C41 H41B 109.4 . . ?
H41A C41 H41B 108.0 . . ?
C37 C42 C36 109.2(6) . . ?
C37 C42 H42A 109.8 . . ?
C36 C42 H42A 109.8 . . ?
C37 C42 H42B 109.8 . . ?
C36 C42 H42B 109.8 . . ?
H42A C42 H42B 108.3 . . ?
C37 C43 C38 109.0(5) . . ?
C37 C43 H43A 109.9 . . ?
C38 C43 H43A 109.9 . . ?
C37 C43 H43B 109.9 . . ?
C38 C43 H43B 109.9 . . ?
H43A C43 H43B 108.3 . . ?
C38 C44 C36 112.3(6) . . ?
C38 C44 H44A 109.1 . . ?
C36 C44 H44A 109.1 . . ?
C38 C44 H44B 109.1 . . ?
C36 C44 H44B 109.1 . . ?
H44A C44 H44B 107.9 . . ?
C47A C45 C46A 117.8(17) . . ?
C46A C45 C48 142.7(11) . . ?
C47A C45 C46 136.9(9) . . ?
C46A C45 C46 62.9(13) . . ?
C48 C45 C46 110.6(8) . . ?
C47A C45 C33 109.1(8) . . ?
C46A C45 C33 107.0(10) . . ?
C48 C45 C33 109.1(6) . . ?
C46 C45 C33 111.2(5) . . ?
C47A C45 C47 70.6(13) . . ?
C46A C45 C47 49.3(13) . . ?
C48 C45 C47 107.1(7) . . ?
C46 C45 C47 106.6(7) . . ?
C33 C45 C47 112.1(5) . . ?
C47A C45 C48A 104.9(14) . . ?
C46A C45 C48A 107.5(14) . . ?
C48 C45 C48A 67.6(11) . . ?
C46 C45 C48A 46.4(9) . . ?
C33 C45 C48A 110.5(7) . . ?
C47 C45 C48A 136.1(8) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
C45 C48A H48D 109.5 . . ?
C45 C48A H48E 109.5 . . ?
H48D C48A H48E 109.5 . . ?
C45 C48A H48F 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
C45 C46A H46D 109.5 . . ?
C45 C46A H46E 109.5 . . ?
H46D C46A H46E 109.5 . . ?
C45 C46A H46F 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
C45 C47A H47D 109.5 . . ?
C45 C47A H47E 109.5 . . ?
H47D C47A H47E 109.5 . . ?
C45 C47A H47F 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
C50A C49 N3 122.3(12) . . ?
N3 C49 C50 113.0(6) . . ?
C50A C49 H49A 110.8 . . ?
N3 C49 H49A 109.0 . . ?
C50 C49 H49A 109.0 . . ?
C50A C49 H49B 96.6 . . ?
N3 C49 H49B 109.0 . . ?
C50 C49 H49B 109.0 . . ?
H49A C49 H49B 107.8 . . ?
C55 C50 C51 121.0(8) . . ?
C55 C50 C49 121.1(8) . . ?
C51 C50 C49 117.8(8) . . ?
C52 C51 C50 120.4(9) . . ?
C52 C51 O3 126.4(9) . . ?
C50 C51 O3 112.8(8) . . ?
C51 C52 C53 116.0(8) . . ?
C51 C52 C56 121.9(8) . . ?
C53 C52 C56 122.1(8) . . ?
C54 C53 C52 124.7(8) . . ?
C54 C53 H53A 117.7 . . ?
C52 C53 H53A 117.7 . . ?
C55 C54 C53 117.4(7) . . ?
C55 C54 C66 118.6(8) . . ?
C53 C54 C66 123.9(8) . . ?
C54 C55 C50 120.5(8) . . ?
C54 C55 H55A 119.7 . . ?
C50 C55 H55A 119.7 . . ?
C49 C50A C55A 117.3(15) . . ?
C49 C50A C51A 121.3(15) . . ?
C55A C50A C51A 121.4(15) . . ?
O3 C51A C52A 119.8(17) . . ?
O3 C51A C50A 119.0(17) . . ?
C52A C51A C50A 120.4(16) . . ?
C51A C52A C53A 115.5(14) . . ?
C51A C52A C56 125.5(14) . . ?
C53A C52A C56 118.7(15) . . ?
C54A C53A C52A 125.2(14) . . ?
C54A C53A H53B 117.4 . . ?
C52A C53A H53B 117.4 . . ?
C55A C54A C53A 117.3(12) . . ?
C55A C54A C66A 118.9(15) . . ?
C53A C54A C66A 122.8(15) . . ?
C54A C55A C50A 120.1(14) . . ?
C54A C55A H55B 119.9 . . ?
C50A C55A H55B 119.9 . . ?
C52 C56 C63 105.5(7) . . ?
C52 C56 C60 116.5(6) . . ?
C63 C56 C60 109.2(4) . . ?
C52 C56 C61 111.1(6) . . ?
C63 C56 C61 106.8(5) . . ?
C60 C56 C61 107.3(4) . . ?
C63 C56 C52A 114.2(11) . . ?
C60 C56 C52A 102.8(10) . . ?
C61 C56 C52A 116.1(8) . . ?
C64 C57 C62 110.5(5) . . ?
C64 C57 C60 110.2(5) . . ?
C62 C57 C60 108.6(5) . . ?
C64 C57 H57A 109.2 . . ?
C62 C57 H57A 109.2 . . ?
C60 C57 H57A 109.2 . . ?
C65 C58 C62 109.6(6) . . ?
C65 C58 C61 110.0(6) . . ?
C62 C58 C61 109.5(6) . . ?
C65 C58 H58A 109.3 . . ?
C62 C58 H58A 109.3 . . ?
C61 C58 H58A 109.3 . . ?
C63 C59 C64 108.9(5) . . ?
C63 C59 C65 109.4(6) . . ?
C64 C59 C65 109.4(6) . . ?
C63 C59 H59A 109.7 . . ?
C64 C59 H59A 109.7 . . ?
C65 C59 H59A 109.7 . . ?
C57 C60 C56 110.5(4) . . ?
C57 C60 H60A 109.6 . . ?
C56 C60 H60A 109.6 . . ?
C57 C60 H60B 109.6 . . ?
C56 C60 H60B 109.6 . . ?
H60A C60 H60B 108.1 . . ?
C58 C61 C56 110.5(5) . . ?
C58 C61 H61A 109.6 . . ?
C56 C61 H61A 109.6 . . ?
C58 C61 H61B 109.6 . . ?
C56 C61 H61B 109.6 . . ?
H61A C61 H61B 108.1 . . ?
C57 C62 C58 109.3(5) . . ?
C57 C62 H62A 109.8 . . ?
C58 C62 H62A 109.8 . . ?
C57 C62 H62B 109.8 . . ?
C58 C62 H62B 109.8 . . ?
H62A C62 H62B 108.3 . . ?
C59 C63 C56 111.7(5) . . ?
C59 C63 H63A 109.3 . . ?
C56 C63 H63A 109.3 . . ?
C59 C63 H63B 109.3 . . ?
C56 C63 H63B 109.3 . . ?
H63A C63 H63B 107.9 . . ?
C57 C64 C59 109.6(5) . . ?
C57 C64 H64A 109.8 . . ?
C59 C64 H64A 109.8 . . ?
C57 C64 H64B 109.8 . . ?
C59 C64 H64B 109.8 . . ?
H64A C64 H64B 108.2 . . ?
C58 C65 C59 109.4(5) . . ?
C58 C65 H65A 109.8 . . ?
C59 C65 H65A 109.8 . . ?
C58 C65 H65B 109.8 . . ?
C59 C65 H65B 109.8 . . ?
H65A C65 H65B 108.2 . . ?
C68 C66 C67 118.8(12) . . ?
C68 C66 C54 111.1(10) . . ?
C67 C66 C54 114.2(9) . . ?
C68 C66 C69 96.8(12) . . ?
C67 C66 C69 105.6(12) . . ?
C54 C66 C69 108.2(11) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C54A C66A C67A 109(2) . . ?
C54A C66A C68A 111(2) . . ?
C67A C66A C68A 118(2) . . ?
C54A C66A C69A 100.9(19) . . ?
C67A C66A C69A 92(2) . . ?
C68A C66A C69A 124(2) . . ?
C66A C67A H67D 109.5 . . ?
C66A C67A H67E 109.5 . . ?
H67D C67A H67E 109.5 . . ?
C66A C67A H67F 109.5 . . ?
H67D C67A H67F 109.5 . . ?
H67E C67A H67F 109.5 . . ?
C66A C68A H68D 109.5 . . ?
C66A C68A H68E 109.5 . . ?
H68D C68A H68E 109.5 . . ?
C66A C68A H68F 109.5 . . ?
H68D C68A H68F 109.5 . . ?
H68E C68A H68F 109.5 . . ?
C66A C69A H69D 109.5 . . ?
C66A C69A H69E 109.5 . . ?
H69D C69A H69E 109.5 . . ?
C66A C69A H69F 109.5 . . ?
H69D C69A H69F 109.5 . . ?
H69E C69A H69F 109.5 . . ?
Si1 C70 H70A 109.5 . . ?
Si1 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
Si1 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
Si1 C71 H71A 109.5 . . ?
Si1 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
Si1 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
Si1 C72 H72A 109.5 . . ?
Si1 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
Si1 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
F15 Sb1 F12 92.6(4) . . ?
F15 Sb1 F14 91.5(4) . . ?
F12 Sb1 F14 175.8(4) . . ?
F15 Sb1 F13 90.4(2) . . ?
F12 Sb1 F13 89.3(2) . . ?
F14 Sb1 F13 91.8(3) . . ?
F15 Sb1 F11 89.1(2) . . ?
F12 Sb1 F11 88.7(3) . . ?
F14 Sb1 F11 90.2(3) . . ?
F13 Sb1 F11 177.9(3) . . ?
F15 Sb1 F16 179.2(3) . . ?
F12 Sb1 F16 87.4(4) . . ?
F14 Sb1 F16 88.5(4) . . ?
F13 Sb1 F16 90.4(2) . . ?
F11 Sb1 F16 90.1(2) . . ?
C106 C101 C102 118.9(17) . . ?
C106 C101 H101 120.6 . . ?
C102 C101 H101 120.6 . . ?
C101 C102 C103 124.4(17) . . ?
C101 C102 H102 117.8 . . ?
C103 C102 H102 117.8 . . ?
C104 C103 C102 112.6(18) . . ?
C104 C103 H103 123.7 . . ?
C102 C103 H103 123.7 . . ?
C103 C104 C105 123.3(17) . . ?
C103 C104 H104 118.3 . . ?
C105 C104 H104 118.3 . . ?
C104 C105 C106 119.6(15) . . ?
C104 C105 H105 120.2 . . ?
C106 C105 H105 120.2 . . ?
C101 C106 C105 120.4(16) . . ?
C101 C106 C107 118.3(17) . . ?
C105 C106 C107 120.9(15) . . ?
C106 C107 H10A 109.5 . . ?
C106 C107 H10B 109.5 . . ?
H10A C107 H10B 109.5 . . ?
C106 C107 H10C 109.5 . . ?
H10A C107 H10C 109.5 . . ?
H10B C107 H10C 109.5 . . ?
C202 C201 C206 120.0 . . ?
C202 C201 H201 120.0 . . ?
C206 C201 H201 120.0 . . ?
C201 C202 C203 120.0 . . ?
C201 C202 H202 120.0 . . ?
C203 C202 H202 120.0 . . ?
C204 C203 C202 120.0 . . ?
C204 C203 H203 120.0 . . ?
C202 C203 H203 120.0 . . ?
C203 C204 C205 120.0 . . ?
C203 C204 H204 120.0 . . ?
C205 C204 H204 120.0 . . ?
C206 C205 C204 120.0 . . ?
C206 C205 H205 120.0 . . ?
C204 C205 H205 120.0 . . ?
C205 C206 C201 120.0 . . ?
C205 C206 C207 125.7(11) . . ?
C201 C206 C207 114.2(11) . . ?
C206 C207 H20C 109.5 . . ?
C206 C207 H20D 109.5 . . ?
H20C C207 H20D 109.5 . . ?
C206 C207 H20E 109.5 . . ?
H20C C207 H20E 109.5 . . ?
H20D C207 H20E 109.5 . . ?
C212 C211 C216 120.0 . . ?
C212 C211 H211 120.0 . . ?
C216 C211 H211 120.0 . . ?
C211 C212 C213 120.0 . . ?
C211 C212 H212 120.0 . . ?
C213 C212 H212 120.0 . . ?
C212 C213 C214 120.0 . . ?
C212 C213 H213 120.0 . . ?
C214 C213 H213 120.0 . . ?
C215 C214 C213 120.0 . . ?
C215 C214 H214 120.0 . . ?
C213 C214 H214 120.0 . . ?
C214 C215 C216 120.0 . . ?
C214 C215 H215 120.0 . . ?
C216 C215 H215 120.0 . . ?
C217 C216 C215 126(2) . . ?
C217 C216 C211 114(2) . . ?
C215 C216 C211 120.0 . . ?
C216 C217 H21C 109.5 . . ?
C216 C217 H21D 109.5 . . ?
H21C C217 H21D 109.5 . . ?
C216 C217 H21E 109.5 . . ?
H21C C217 H21E 109.5 . . ?
H21D C217 H21E 109.5 . . ?
C302 C301 C306 120.0 . . ?
C302 C301 H301 120.0 . . ?
C306 C301 H301 120.0 . . ?
C301 C302 C303 120.0 . . ?
C301 C302 H302 120.0 . . ?
C303 C302 H302 120.0 . . ?
C302 C303 C304 120.0 . . ?
C302 C303 H303 120.0 . . ?
C304 C303 H303 120.0 . . ?
C303 C304 C305 120.0 . . ?
C303 C304 H304 120.0 . . ?
C305 C304 H304 120.0 . . ?
C304 C305 C306 120.0 . . ?
C304 C305 H305 120.0 . . ?
C306 C305 H305 120.0 . . ?
C305 C306 C301 120.0 . . ?
C305 C306 C307 121(3) . . ?
C301 C306 C307 118(3) . . ?
C306 C307 H30A 109.5 . . ?
C306 C307 H30B 109.5 . . ?
H30A C307 H30B 109.5 . . ?
C306 C307 H30C 109.5 . . ?
H30A C307 H30C 109.5 . . ?
H30B C307 H30C 109.5 . . ?
C402 C401 C401 93(3) . 3_676 ?
C402 C401 H40C 113.1 . . ?
C401 C401 H40C 113.1 3_676 . ?
C402 C401 H40D 113.1 . . ?
C401 C401 H40D 113.1 3_676 . ?
H40C C401 H40D 110.5 . . ?
C401 C402 C403 118(3) . . ?
C401 C402 H40E 107.7 . . ?
C403 C402 H40E 107.7 . . ?
C401 C402 H40F 107.7 . . ?
C403 C402 H40F 107.7 . . ?
H40E C402 H40F 107.1 . . ?
C402 C403 H40G 109.5 . . ?
C402 C403 H40H 109.5 . . ?
H40G C403 H40H 109.5 . . ?
C402 C403 H40I 109.5 . . ?
H40G C403 H40I 109.5 . . ?
H40H C403 H40I 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 U1 O1 C9 113.3(6) . . . . ?
O2 U1 O1 C9 28.5(6) . . . . ?
O3 U1 O1 C9 -164.5(6) . . . . ?
N3 U1 O1 C9 -104.6(6) . . . . ?
N2 U1 O1 C9 -60.6(6) . . . . ?
N1 U1 O1 C9 -35.7(6) . . . . ?
N4 U1 O2 C30 121.7(6) . . . . ?
O1 U1 O2 C30 -154.4(5) . . . . ?
O3 U1 O2 C30 38.0(6) . . . . ?
N3 U1 O2 C30 -54.1(6) . . . . ?
N2 U1 O2 C30 -26.5(5) . . . . ?
N1 U1 O2 C30 -94.9(5) . . . . ?
N4 U1 O3 C51A 113(4) . . . . ?
O1 U1 O3 C51A 31(4) . . . . ?
O2 U1 O3 C51A -162(4) . . . . ?
N3 U1 O3 C51A -32(4) . . . . ?
N2 U1 O3 C51A -101(4) . . . . ?
N1 U1 O3 C51A -61(4) . . . . ?
N4 U1 O3 C51 120(2) . . . . ?
O1 U1 O3 C51 37(2) . . . . ?
O2 U1 O3 C51 -156(2) . . . . ?
N3 U1 O3 C51 -26(2) . . . . ?
N2 U1 O3 C51 -94(2) . . . . ?
N1 U1 O3 C51 -55(2) . . . . ?
N4 U1 N1 C1 110.9(3) . . . . ?
O1 U1 N1 C1 165.4(3) . . . . ?
O2 U1 N1 C1 40.6(3) . . . . ?
O3 U1 N1 C1 -77.4(3) . . . . ?
N3 U1 N1 C1 -108.2(3) . . . . ?
N2 U1 N1 C1 -34.9(3) . . . . ?
N4 U1 N1 C6 -125.9(3) . . . . ?
O1 U1 N1 C6 -71.5(3) . . . . ?
O2 U1 N1 C6 163.8(3) . . . . ?
O3 U1 N1 C6 45.7(4) . . . . ?
N3 U1 N1 C6 15.0(3) . . . . ?
N2 U1 N1 C6 88.3(3) . . . . ?
N4 U1 N1 C7 -2.2(4) . . . . ?
O1 U1 N1 C7 52.3(3) . . . . ?
O2 U1 N1 C7 -72.5(3) . . . . ?
O3 U1 N1 C7 169.5(3) . . . . ?
N3 U1 N1 C7 138.7(3) . . . . ?
N2 U1 N1 C7 -148.0(3) . . . . ?
N4 U1 N2 C3 105.0(3) . . . . ?
O1 U1 N2 C3 -85.1(3) . . . . ?
O2 U1 N2 C3 164.7(3) . . . . ?
O3 U1 N2 C3 39.0(3) . . . . ?
N3 U1 N2 C3 -36.9(3) . . . . ?
N1 U1 N2 C3 -110.6(3) . . . . ?
N4 U1 N2 C28 -9.0(4) . . . . ?
O1 U1 N2 C28 160.9(2) . . . . ?
O2 U1 N2 C28 50.7(2) . . . . ?
O3 U1 N2 C28 -75.0(2) . . . . ?
N3 U1 N2 C28 -150.9(3) . . . . ?
N1 U1 N2 C28 135.3(3) . . . . ?
N4 U1 N2 C2 -130.8(3) . . . . ?
O1 U1 N2 C2 39.1(4) . . . . ?
O2 U1 N2 C2 -71.1(3) . . . . ?
O3 U1 N2 C2 163.2(3) . . . . ?
N3 U1 N2 C2 87.3(3) . . . . ?
N1 U1 N2 C2 13.5(3) . . . . ?
N4 U1 N3 C4 -128.7(3) . . . . ?
O1 U1 N3 C4 161.3(3) . . . . ?
O2 U1 N3 C4 44.9(4) . . . . ?
O3 U1 N3 C4 -67.9(3) . . . . ?
N2 U1 N3 C4 16.1(3) . . . . ?
N1 U1 N3 C4 89.1(3) . . . . ?
N4 U1 N3 C5 105.6(3) . . . . ?
O1 U1 N3 C5 35.6(3) . . . . ?
O2 U1 N3 C5 -80.8(3) . . . . ?
O3 U1 N3 C5 166.4(3) . . . . ?
N2 U1 N3 C5 -109.6(3) . . . . ?
N1 U1 N3 C5 -36.6(3) . . . . ?
N4 U1 N3 C49 -7.9(4) . . . . ?
O1 U1 N3 C49 -77.8(3) . . . . ?
O2 U1 N3 C49 165.8(3) . . . . ?
O3 U1 N3 C49 53.0(3) . . . . ?
N2 U1 N3 C49 137.0(3) . . . . ?
N1 U1 N3 C49 -150.1(3) . . . . ?
C6 N1 C1 C2 -70.1(5) . . . . ?
C7 N1 C1 C2 168.5(4) . . . . ?
U1 N1 C1 C2 55.6(4) . . . . ?
C3 N2 C2 C1 133.1(4) . . . . ?
C28 N2 C2 C1 -106.7(4) . . . . ?
U1 N2 C2 C1 9.7(5) . . . . ?
N1 C1 C2 N2 -44.2(5) . . . . ?
C28 N2 C3 C4 165.2(4) . . . . ?
C2 N2 C3 C4 -72.8(5) . . . . ?
U1 N2 C3 C4 55.9(4) . . . . ?
C5 N3 C4 C3 131.6(4) . . . . ?
C49 N3 C4 C3 -106.7(5) . . . . ?
U1 N3 C4 C3 6.9(5) . . . . ?
N2 C3 C4 N3 -42.5(5) . . . . ?
C4 N3 C5 C6 -71.9(5) . . . . ?
C49 N3 C5 C6 164.4(4) . . . . ?
U1 N3 C5 C6 57.4(4) . . . . ?
C1 N1 C6 C5 130.8(4) . . . . ?
C7 N1 C6 C5 -111.6(5) . . . . ?
U1 N1 C6 C5 8.6(5) . . . . ?
N3 C5 C6 N1 -44.2(6) . . . . ?
C1 N1 C7 C8 171.4(4) . . . . ?
C6 N1 C7 C8 51.3(6) . . . . ?
U1 N1 C7 C8 -73.9(5) . . . . ?
N1 C7 C8 C13 -141.7(5) . . . . ?
N1 C7 C8 C9 45.2(7) . . . . ?
U1 O1 C9 C8 14.1(9) . . . . ?
U1 O1 C9 C10 -167.1(4) . . . . ?
C13 C8 C9 O1 -176.0(5) . . . . ?
C7 C8 C9 O1 -3.0(7) . . . . ?
C13 C8 C9 C10 5.1(8) . . . . ?
C7 C8 C9 C10 178.1(5) . . . . ?
O1 C9 C10 C11 175.1(5) . . . . ?
C8 C9 C10 C11 -6.1(8) . . . . ?
O1 C9 C10 C14 -5.4(8) . . . . ?
C8 C9 C10 C14 173.5(5) . . . . ?
C9 C10 C11 C12 3.3(9) . . . . ?
C14 C10 C11 C12 -176.2(6) . . . . ?
C10 C11 C12 C13 0.6(10) . . . . ?
C10 C11 C12 C24 -177.0(7) . . . . ?
C9 C8 C13 C12 -1.0(9) . . . . ?
C7 C8 C13 C12 -174.1(6) . . . . ?
C11 C12 C13 C8 -1.9(10) . . . . ?
C24 C12 C13 C8 175.8(7) . . . . ?
C11 C10 C14 C20 117.6(6) . . . . ?
C9 C10 C14 C20 -61.9(6) . . . . ?
C11 C10 C14 C18 -0.3(8) . . . . ?
C9 C10 C14 C18 -179.9(5) . . . . ?
C11 C10 C14 C19 -121.3(6) . . . . ?
C9 C10 C14 C19 59.2(7) . . . . ?
C20 C14 C18 C15 57.7(6) . . . . ?
C10 C14 C18 C15 177.0(5) . . . . ?
C19 C14 C18 C15 -60.0(7) . . . . ?
C22 C15 C18 C14 -59.5(7) . . . . ?
C21 C15 C18 C14 61.3(8) . . . . ?
C20 C14 C19 C16 -55.1(6) . . . . ?
C10 C14 C19 C16 -175.7(5) . . . . ?
C18 C14 C19 C16 60.3(7) . . . . ?
C23 C16 C19 C14 59.8(7) . . . . ?
C21 C16 C19 C14 -62.9(7) . . . . ?
C10 C14 C20 C17 177.6(5) . . . . ?
C18 C14 C20 C17 -60.5(6) . . . . ?
C19 C14 C20 C17 55.7(6) . . . . ?
C22 C17 C20 C14 61.7(7) . . . . ?
C23 C17 C20 C14 -57.2(7) . . . . ?
C23 C16 C21 C15 -59.2(8) . . . . ?
C19 C16 C21 C15 63.1(8) . . . . ?
C22 C15 C21 C16 59.0(8) . . . . ?
C18 C15 C21 C16 -61.9(9) . . . . ?
C21 C15 C22 C17 -59.5(7) . . . . ?
C18 C15 C22 C17 60.1(7) . . . . ?
C23 C17 C22 C15 58.1(7) . . . . ?
C20 C17 C22 C15 -59.7(7) . . . . ?
C21 C16 C23 C17 58.7(7) . . . . ?
C19 C16 C23 C17 -62.4(7) . . . . ?
C22 C17 C23 C16 -57.4(7) . . . . ?
C20 C17 C23 C16 59.9(7) . . . . ?
C13 C12 C24 C25 176.1(8) . . . . ?
C11 C12 C24 C25 -6.4(12) . . . . ?
C13 C12 C24 C26 -56.7(11) . . . . ?
C11 C12 C24 C26 120.8(8) . . . . ?
C13 C12 C24 C27 58.4(8) . . . . ?
C11 C12 C24 C27 -124.1(7) . . . . ?
C3 N2 C28 C29 165.7(4) . . . . ?
C2 N2 C28 C29 45.0(5) . . . . ?
U1 N2 C28 C29 -80.7(4) . . . . ?
N2 C28 C29 C34 -128.8(5) . . . . ?
N2 C28 C29 C30 56.8(6) . . . . ?
U1 O2 C30 C29 5.6(8) . . . . ?
U1 O2 C30 C31 -175.0(4) . . . . ?
C34 C29 C30 O2 178.9(4) . . . . ?
C28 C29 C30 O2 -6.8(6) . . . . ?
C34 C29 C30 C31 -0.6(7) . . . . ?
C28 C29 C30 C31 173.7(4) . . . . ?
O2 C30 C31 C32 -178.8(4) . . . . ?
C29 C30 C31 C32 0.6(7) . . . . ?
O2 C30 C31 C35 2.8(7) . . . . ?
C29 C30 C31 C35 -177.8(4) . . . . ?
C30 C31 C32 C33 -0.5(7) . . . . ?
C35 C31 C32 C33 178.0(5) . . . . ?
C31 C32 C33 C34 0.3(8) . . . . ?
C31 C32 C33 C45 -178.1(5) . . . . ?
C30 C29 C34 C33 0.4(7) . . . . ?
C28 C29 C34 C33 -173.9(5) . . . . ?
C32 C33 C34 C29 -0.3(7) . . . . ?
C45 C33 C34 C29 178.1(5) . . . . ?
C32 C31 C35 C41 115.2(6) . . . . ?
C30 C31 C35 C41 -66.4(6) . . . . ?
C32 C31 C35 C40 -122.6(5) . . . . ?
C30 C31 C35 C40 55.8(6) . . . . ?
C32 C31 C35 C39 -5.9(7) . . . . ?
C30 C31 C35 C39 172.5(5) . . . . ?
C42 C37 C39 C35 61.9(8) . . . . ?
C43 C37 C39 C35 -60.8(7) . . . . ?
C41 C35 C39 C37 58.3(7) . . . . ?
C31 C35 C39 C37 -178.0(5) . . . . ?
C40 C35 C39 C37 -59.3(7) . . . . ?
C44 C36 C40 C35 58.6(7) . . . . ?
C42 C36 C40 C35 -61.1(9) . . . . ?
C41 C35 C40 C36 -56.7(7) . . . . ?
C31 C35 C40 C36 179.8(5) . . . . ?
C39 C35 C40 C36 59.3(7) . . . . ?
C31 C35 C41 C38 177.0(5) . . . . ?
C40 C35 C41 C38 55.2(7) . . . . ?
C39 C35 C41 C38 -59.6(7) . . . . ?
C44 C38 C41 C35 -56.7(8) . . . . ?
C43 C38 C41 C35 61.6(8) . . . . ?
C43 C37 C42 C36 60.8(8) . . . . ?
C39 C37 C42 C36 -60.5(8) . . . . ?
C44 C36 C42 C37 -58.2(8) . . . . ?
C40 C36 C42 C37 60.4(9) . . . . ?
C42 C37 C43 C38 -59.2(7) . . . . ?
C39 C37 C43 C38 62.4(7) . . . . ?
C44 C38 C43 C37 55.4(8) . . . . ?
C41 C38 C43 C37 -61.9(8) . . . . ?
C43 C38 C44 C36 -55.7(8) . . . . ?
C41 C38 C44 C36 60.5(8) . . . . ?
C42 C36 C44 C38 57.3(8) . . . . ?
C40 C36 C44 C38 -62.0(7) . . . . ?
C32 C33 C45 C47A 113.8(15) . . . . ?
C34 C33 C45 C47A -64.5(16) . . . . ?
C32 C33 C45 C46A -117.7(15) . . . . ?
C34 C33 C45 C46A 64.0(15) . . . . ?
C32 C33 C45 C48 71.5(9) . . . . ?
C34 C33 C45 C48 -106.8(8) . . . . ?
C32 C33 C45 C46 -50.8(9) . . . . ?
C34 C33 C45 C46 130.9(8) . . . . ?
C32 C33 C45 C47 -170.0(7) . . . . ?
C34 C33 C45 C47 11.7(8) . . . . ?
C32 C33 C45 C48A -1.0(13) . . . . ?
C34 C33 C45 C48A -179.3(12) . . . . ?
C4 N3 C49 C50A 47.5(14) . . . . ?
C5 N3 C49 C50A 170.2(13) . . . . ?
U1 N3 C49 C50A -76.5(13) . . . . ?
C4 N3 C49 C50 37.4(7) . . . . ?
C5 N3 C49 C50 160.1(6) . . . . ?
U1 N3 C49 C50 -86.7(6) . . . . ?
C50A C49 C50 C55 102(5) . . . . ?
N3 C49 C50 C55 -119.4(11) . . . . ?
C50A C49 C50 C51 -74(5) . . . . ?
N3 C49 C50 C51 63.6(15) . . . . ?
C55 C50 C51 C52 0(3) . . . . ?
C49 C50 C51 C52 177.1(16) . . . . ?
C55 C50 C51 O3 172.9(15) . . . . ?
C49 C50 C51 O3 -10(2) . . . . ?
C51A O3 C51 C52 -158(23) . . . . ?
U1 O3 C51 C52 177.0(8) . . . . ?
C51A O3 C51 C50 30(19) . . . . ?
U1 O3 C51 C50 5(4) . . . . ?
C50 C51 C52 C53 -2(3) . . . . ?
O3 C51 C52 C53 -173(2) . . . . ?
C50 C51 C52 C56 178.3(16) . . . . ?
O3 C51 C52 C56 7(3) . . . . ?
C51 C52 C53 C54 1(2) . . . . ?
C56 C52 C53 C54 -178.7(11) . . . . ?
C52 C53 C54 C55 0.6(19) . . . . ?
C52 C53 C54 C66 -174.7(13) . . . . ?
C53 C54 C55 C50 -2.2(18) . . . . ?
C66 C54 C55 C50 173.4(12) . . . . ?
C51 C50 C55 C54 2(2) . . . . ?
C49 C50 C55 C54 -175.0(11) . . . . ?
N3 C49 C50A C55A -137.1(18) . . . . ?
C50 C49 C50A C55A -90(5) . . . . ?
N3 C49 C50A C51A 41(3) . . . . ?
C50 C49 C50A C51A 87(6) . . . . ?
C51 O3 C51A C52A 32(17) . . . . ?
U1 O3 C51A C52A -168.5(15) . . . . ?
C51 O3 C51A C50A -159(24) . . . . ?
U1 O3 C51A C50A 1(7) . . . . ?
C49 C50A C51A O3 10(5) . . . . ?
C55A C50A C51A O3 -172(4) . . . . ?
C49 C50A C51A C52A -180(3) . . . . ?
C55A C50A C51A C52A -2(5) . . . . ?
O3 C51A C52A C53A 170(4) . . . . ?
C50A C51A C52A C53A 0(5) . . . . ?
O3 C51A C52A C56 -17(6) . . . . ?
C50A C51A C52A C56 174(3) . . . . ?
C51A C52A C53A C54A 2(4) . . . . ?
C56 C52A C53A C54A -172(2) . . . . ?
C52A C53A C54A C55A -2(4) . . . . ?
C52A C53A C54A C66A -171(2) . . . . ?
C53A C54A C55A C50A 0(3) . . . . ?
C66A C54A C55A C50A 169(2) . . . . ?
C49 C50A C55A C54A 180(2) . . . . ?
C51A C50A C55A C54A 2(4) . . . . ?
C51 C52 C56 C63 -76.9(15) . . . . ?
C53 C52 C56 C63 103.0(12) . . . . ?
C51 C52 C56 C60 44.4(17) . . . . ?
C53 C52 C56 C60 -135.7(10) . . . . ?
C51 C52 C56 C61 167.6(14) . . . . ?
C53 C52 C56 C61 -12.5(14) . . . . ?
C51 C52 C56 C52A 54(5) . . . . ?
C53 C52 C56 C52A -126(6) . . . . ?
C51A C52A C56 C52 -106(6) . . . . ?
C53A C52A C56 C52 68(4) . . . . ?
C51A C52A C56 C63 -53(3) . . . . ?
C53A C52A C56 C63 121(2) . . . . ?
C51A C52A C56 C60 66(3) . . . . ?
C53A C52A C56 C60 -121(2) . . . . ?
C51A C52A C56 C61 -178(3) . . . . ?
C53A C52A C56 C61 -4(3) . . . . ?
C64 C57 C60 C56 58.7(6) . . . . ?
C62 C57 C60 C56 -62.4(6) . . . . ?
C52 C56 C60 C57 -174.8(7) . . . . ?
C63 C56 C60 C57 -55.4(6) . . . . ?
C61 C56 C60 C57 60.0(6) . . . . ?
C52A C56 C60 C57 -177.1(10) . . . . ?
C65 C58 C61 C56 -60.7(7) . . . . ?
C62 C58 C61 C56 59.7(7) . . . . ?
C52 C56 C61 C58 173.1(8) . . . . ?
C63 C56 C61 C58 58.5(6) . . . . ?
C60 C56 C61 C58 -58.5(7) . . . . ?
C52A C56 C61 C58 -172.8(12) . . . . ?
C64 C57 C62 C58 -59.4(7) . . . . ?
C60 C57 C62 C58 61.5(7) . . . . ?
C65 C58 C62 C57 60.0(7) . . . . ?
C61 C58 C62 C57 -60.7(7) . . . . ?
C64 C59 C63 C56 -59.2(6) . . . . ?
C65 C59 C63 C56 60.4(6) . . . . ?
C52 C56 C63 C59 -177.5(6) . . . . ?
C60 C56 C63 C59 56.6(6) . . . . ?
C61 C56 C63 C59 -59.1(6) . . . . ?
C52A C56 C63 C59 171.1(9) . . . . ?
C62 C57 C64 C59 58.9(6) . . . . ?
C60 C57 C64 C59 -61.0(6) . . . . ?
C63 C59 C64 C57 60.7(7) . . . . ?
C65 C59 C64 C57 -58.8(7) . . . . ?
C62 C58 C65 C59 -60.6(7) . . . . ?
C61 C58 C65 C59 59.8(7) . . . . ?
C63 C59 C65 C58 -59.3(7) . . . . ?
C64 C59 C65 C58 59.9(7) . . . . ?
C55 C54 C66 C68 49.6(19) . . . . ?
C53 C54 C66 C68 -135.1(15) . . . . ?
C55 C54 C66 C67 -172.7(13) . . . . ?
C53 C54 C66 C67 3(2) . . . . ?
C55 C54 C66 C69 -55.5(16) . . . . ?
C53 C54 C66 C69 119.8(14) . . . . ?
C55A C54A C66A C67A 157(2) . . . . ?
C53A C54A C66A C67A -35(3) . . . . ?
C55A C54A C66A C68A -72(3) . . . . ?
C53A C54A C66A C68A 97(3) . . . . ?
C55A C54A C66A C69A 61(3) . . . . ?
C53A C54A C66A C69A -131(2) . . . . ?
C106 C101 C102 C103 -1(3) . . . . ?
C101 C102 C103 C104 8(3) . . . . ?
C102 C103 C104 C105 -7(3) . . . . ?
C103 C104 C105 C106 0(2) . . . . ?
C102 C101 C106 C105 -7(2) . . . . ?
C102 C101 C106 C107 164.6(14) . . . . ?
C104 C105 C106 C101 8(2) . . . . ?
C104 C105 C106 C107 -164.1(14) . . . . ?
C206 C201 C202 C203 0.0 . . . . ?
C201 C202 C203 C204 0.0 . . . . ?
C202 C203 C204 C205 0.0 . . . . ?
C203 C204 C205 C206 0.0 . . . . ?
C204 C205 C206 C201 0.0 . . . . ?
C204 C205 C206 C207 -175.5(11) . . . . ?
C202 C201 C206 C205 0.0 . . . . ?
C202 C201 C206 C207 176.0(10) . . . . ?
C216 C211 C212 C213 0.0 . . . . ?
C211 C212 C213 C214 0.0 . . . . ?
C212 C213 C214 C215 0.0 . . . . ?
C213 C214 C215 C216 0.0 . . . . ?
C214 C215 C216 C217 172(2) . . . . ?
C214 C215 C216 C211 0.0 . . . . ?
C212 C211 C216 C217 -173.2(19) . . . . ?
C212 C211 C216 C215 0.0 . . . . ?
C306 C301 C302 C303 0.0 . . . . ?
C301 C302 C303 C304 0.0 . . . . ?
C302 C303 C304 C305 0.0 . . . . ?
C303 C304 C305 C306 0.0 . . . . ?
C304 C305 C306 C301 0.0 . . . . ?
C304 C305 C306 C307 168(3) . . . . ?
C302 C301 C306 C305 0.0 . . . . ?
C302 C301 C306 C307 -169(2) . . . . ?
C401 C401 C402 C403 173.3(15) 3_676 . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.10
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.967
_refine_diff_density_min         -1.816
_refine_diff_density_rms         0.108





# start Validation Reply Form
_vrf_PLAT413_bk1020              
;
PROBLEM: Short Inter XH3 .. XHn     H10C   ..  H68D    ..       1.17 Ang.  
RESPONSE: This apparent short contact is between a hydrogen of a methyl 
group of a disordered part of the ligand and a hydrogen of a methyl group
of a toluene solvent molecule. Both were positioned using AFIX 33.
;
_vrf_PLAT250_bk1020              
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        4.4 Note  
RESPONSE: These come from solvent molecules that show high displacement 
parameters. Where possible, disorder was modeled using split positions.
SIMU and ISOR restraints were also applied.
;
_vrf_PLAT411_bk1020              
;
PROBLEM: Short Inter H...H Contact  H40C   ..  H212    ..       1.80 Ang.  
RESPONSE: This apparent short contact is between a hydrogen of a disordered 
toluene and a n-hexane solvate molecule.
;
_vrf_PLAT910_bk1020              
;
PROBLEM: Missing # of FCF Reflection(s) Below Th(Min) ...         32 Report
RESPONSE: The data collection strategy used was intended to collect fully 
complete data to 2TH= 54.2deg. Please refer to the completeness statistics.

;
_vrf_PLAT934_bk1020              
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers ....          4 Check 
RESPONSE: These differences cannot be attributed to systematic effects.
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene, n-hexane'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Heat-sensitive, Oxygen-sensitive'
####################################################################### 
# 
# 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_bk1014
_database_code_depnum_ccdc_archive 'CCDC 894628'
_audit_update_record             
;
2015-08-26 deposited with the CCDC.
2015-09-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
; 
 2(C54 H87 N4 O3 Si U), C12 H30 Na O6, 3(C4 H10 O2), 3(F6 Sb)
;
_chemical_formula_sum            'C132 H234 F18 N8 Na O18 Sb3 Si2 U2'
_chemical_formula_weight         3483.75

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   R3
_symmetry_space_group_name_Hall  R3

_chemical_absolute_configuration ad


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   14.9276(14)
_cell_length_b                   14.9276(14)
_cell_length_c                   63.398(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     12234(3)
_cell_formula_units_Z            3
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9959
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      23.69

_exptl_crystal_description       plate
_exptl_crystal_colour            'violet brown'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5292
_exptl_absorpt_coefficient_mu    2.563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.619
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2008'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'ImuS micro-focus tube'
_diffrn_radiation_monochromator  'Quazar focussing montel optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 83.33
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            65892
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_av_sigmaI/netI    0.0705
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -81
_diffrn_reflns_limit_l_max       81
_diffrn_reflns_theta_min         2.73
_diffrn_reflns_theta_max         27.09
_reflns_number_total             12037
_reflns_number_gt                10156
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_refinement  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'SHELXTL 6.12 (Bruker AXS, 2002)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0220P)²+0.0000P] 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_abs_structure_details 
;
 Flack H D (1983), Acta Cryst. A39, 876-881
 6017 Friedel pairs used in the refinement of Flack parameter
;
_refine_ls_abs_structure_Flack   0.000(4)
_refine_ls_number_reflns         12037
_refine_ls_number_parameters     721
_refine_ls_number_restraints     274
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0734
_refine_ls_wR_factor_gt          0.0679
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.010
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.3333 0.6667 0.278728(4) 0.02097(9) Uani 1 3 d S . .
Si1 Si 0.3333 0.6667 0.22096(5) 0.0533(10) Uani 1 3 d S . .
O1 O 0.2076(3) 0.6958(3) 0.27566(5) 0.0278(8) Uani 1 1 d . . .
N1 N 0.2097(3) 0.5830(3) 0.31100(6) 0.0191(9) Uani 1 1 d . . .
N2 N 0.3333 0.6667 0.24859(15) 0.035(3) Uani 1 3 d S . .
C1 C 0.2114(4) 0.6550(4) 0.32766(7) 0.0221(10) Uani 1 1 d . . .
H1A H 0.2425 0.6458 0.3407 0.026 Uiso 1 1 calc R . .
H1B H 0.1396 0.6374 0.3309 0.026 Uiso 1 1 calc R . .
C2 C 0.2723(4) 0.7664(4) 0.32076(8) 0.0211(11) Uani 1 1 d . . .
H2A H 0.2313 0.7806 0.3104 0.025 Uiso 1 1 calc R . .
H2B H 0.2855 0.8120 0.3331 0.025 Uiso 1 1 calc R . .
C3 C 0.1057(4) 0.5245(4) 0.30071(8) 0.0225(11) Uani 1 1 d . . .
H3A H 0.0582 0.4686 0.3103 0.027 Uiso 1 1 calc R . .
H3B H 0.1124 0.4915 0.2877 0.027 Uiso 1 1 calc R . .
C4 C 0.0581(4) 0.5895(4) 0.29504(8) 0.0241(11) Uani 1 1 d . . .
C5 C 0.1103(4) 0.6721(4) 0.28139(8) 0.0273(12) Uani 1 1 d . . .
C6 C 0.0629(4) 0.7295(4) 0.27460(9) 0.0338(13) Uani 1 1 d . . .
C7 C -0.0333(4) 0.7005(4) 0.28285(9) 0.0354(13) Uani 1 1 d . . .
H7A H -0.0669 0.7367 0.2782 0.042 Uiso 1 1 calc R . .
C8 C -0.0843(4) 0.6214(4) 0.29748(9) 0.0308(12) Uani 1 1 d . A .
C9 C -0.0375(4) 0.5652(4) 0.30333(8) 0.0277(11) Uani 1 1 d . . .
H9A H -0.0709 0.5097 0.3131 0.033 Uiso 1 1 calc R . .
C10 C 0.1138(6) 0.8183(6) 0.25795(11) 0.0493(18) Uani 1 1 d . . .
C11 C 0.0462(7) 0.8664(7) 0.25393(15) 0.090(3) Uani 1 1 d U . .
H11A H 0.0320 0.8897 0.2673 0.136 Uiso 1 1 calc R . .
H11B H -0.0192 0.8148 0.2475 0.136 Uiso 1 1 calc R . .
H11C H 0.0822 0.9255 0.2444 0.136 Uiso 1 1 calc R . .
C12 C 0.1236(8) 0.7705(7) 0.23732(12) 0.083(3) Uani 1 1 d . . .
H12A H 0.1736 0.7468 0.2392 0.124 Uiso 1 1 calc R . .
H12B H 0.1473 0.8224 0.2261 0.124 Uiso 1 1 calc R . .
H12C H 0.0561 0.7116 0.2335 0.124 Uiso 1 1 calc R . .
C13 C 0.2170(6) 0.9032(6) 0.26534(14) 0.069(3) Uani 1 1 d . . .
H13A H 0.2113 0.9209 0.2800 0.104 Uiso 1 1 calc R . .
H13B H 0.2393 0.9643 0.2564 0.104 Uiso 1 1 calc R . .
H13C H 0.2678 0.8800 0.2645 0.104 Uiso 1 1 calc R . .
C14 C -0.1914(5) 0.5948(6) 0.30641(12) 0.0410(17) Uani 1 1 d . . .
C15 C -0.2296(7) 0.5139(7) 0.32482(17) 0.049(3) Uani 0.768(9) 1 d PU A 1
H15A H -0.1805 0.5417 0.3366 0.073 Uiso 0.768(9) 1 calc PR A 1
H15B H -0.2344 0.4496 0.3198 0.073 Uiso 0.768(9) 1 calc PR A 1
H15C H -0.2978 0.5000 0.3296 0.073 Uiso 0.768(9) 1 calc PR A 1
C16 C -0.2738(6) 0.5446(8) 0.28828(15) 0.054(3) Uani 0.768(9) 1 d PU A 1
H16A H -0.3412 0.5319 0.2934 0.081 Uiso 0.768(9) 1 calc PR A 1
H16B H -0.2793 0.4790 0.2840 0.081 Uiso 0.768(9) 1 calc PR A 1
H16C H -0.2524 0.5917 0.2762 0.081 Uiso 0.768(9) 1 calc PR A 1
C17 C -0.1932(7) 0.6888(7) 0.31454(16) 0.046(2) Uani 0.768(9) 1 d PU A 1
H17A H -0.1404 0.7224 0.3255 0.069 Uiso 0.768(9) 1 calc PR A 1
H17B H -0.2615 0.6678 0.3205 0.069 Uiso 0.768(9) 1 calc PR A 1
H17C H -0.1790 0.7374 0.3029 0.069 Uiso 0.768(9) 1 calc PR A 1
C15A C -0.153(2) 0.635(2) 0.3312(5) 0.050(6) Uani 0.232(9) 1 d PU A 2
H15D H -0.0975 0.7072 0.3310 0.075 Uiso 0.232(9) 1 calc PR A 2
H15E H -0.1286 0.5919 0.3377 0.075 Uiso 0.232(9) 1 calc PR A 2
H15F H -0.2120 0.6292 0.3393 0.075 Uiso 0.232(9) 1 calc PR A 2
C16A C -0.251(2) 0.503(3) 0.3075(7) 0.057(7) Uani 0.232(9) 1 d PU A 2
H16D H -0.3159 0.4906 0.3140 0.086 Uiso 0.232(9) 1 calc PR A 2
H16E H -0.2208 0.4700 0.3160 0.086 Uiso 0.232(9) 1 calc PR A 2
H16F H -0.2655 0.4730 0.2932 0.086 Uiso 0.232(9) 1 calc PR A 2
C17A C -0.218(2) 0.677(2) 0.2982(5) 0.045(7) Uani 0.232(9) 1 d PU A 2
H17D H -0.1655 0.7457 0.3031 0.068 Uiso 0.232(9) 1 calc PR A 2
H17E H -0.2860 0.6610 0.3036 0.068 Uiso 0.232(9) 1 calc PR A 2
H17F H -0.2194 0.6758 0.2827 0.068 Uiso 0.232(9) 1 calc PR A 2
C18 C 0.3784(6) 0.8014(7) 0.21189(12) 0.068(2) Uani 1 1 d . . .
H18A H 0.3311 0.8240 0.2171 0.102 Uiso 1 1 calc R . .
H18B H 0.3798 0.8035 0.1964 0.102 Uiso 1 1 calc R . .
H18C H 0.4481 0.8476 0.2174 0.102 Uiso 1 1 calc R . .
U2 U -0.3333 0.3333 0.465906(4) 0.02129(9) Uani 1 3 d S . .
Si2 Si -0.3333 0.3333 0.52376(5) 0.0540(10) Uani 1 3 d S . .
O2 O -0.2077(3) 0.4881(3) 0.46889(5) 0.0289(8) Uani 1 1 d . . .
N3 N -0.2097(3) 0.3735(3) 0.43358(6) 0.0191(9) Uani 1 1 d . . .
N4 N -0.3333 0.3333 0.49615(15) 0.039(3) Uani 1 3 d S . .
C19 C -0.2115(4) 0.4438(4) 0.41697(7) 0.0218(10) Uani 1 1 d . . .
H19A H -0.2432 0.4034 0.4040 0.026 Uiso 1 1 calc R . .
H19B H -0.1397 0.4976 0.4136 0.026 Uiso 1 1 calc R . .
C20 C -0.2719(4) 0.4955(4) 0.42397(8) 0.0211(11) Uani 1 1 d . . .
H20A H -0.2310 0.5500 0.4345 0.025 Uiso 1 1 calc R . .
H20B H -0.2847 0.5285 0.4117 0.025 Uiso 1 1 calc R . .
C21 C -0.1057(4) 0.4180(4) 0.44399(8) 0.0236(11) Uani 1 1 d . . .
H21A H -0.0582 0.4092 0.4344 0.028 Uiso 1 1 calc R . .
H21B H -0.1130 0.3785 0.4571 0.028 Uiso 1 1 calc R . .
C22 C -0.0585(4) 0.5310(4) 0.44946(8) 0.0233(11) Uani 1 1 d . . .
C23 C -0.1105(4) 0.5616(4) 0.46317(8) 0.0291(12) Uani 1 1 d . . .
C24 C -0.0630(5) 0.6663(4) 0.47001(9) 0.0339(13) Uani 1 1 d . . .
C25 C 0.0332(4) 0.7334(4) 0.46169(9) 0.0366(14) Uani 1 1 d . . .
H25A H 0.0667 0.8032 0.4664 0.044 Uiso 1 1 calc R . .
C26 C 0.0846(4) 0.7065(4) 0.44698(9) 0.0305(12) Uani 1 1 d . B .
C27 C 0.0372(4) 0.6027(4) 0.44113(8) 0.0263(11) Uani 1 1 d . . .
H27A H 0.0706 0.5807 0.4314 0.032 Uiso 1 1 calc R . .
C28 C -0.1142(6) 0.7040(6) 0.48671(11) 0.0499(18) Uani 1 1 d . . .
C29 C -0.0457(7) 0.8200(6) 0.49072(15) 0.091(3) Uani 1 1 d U . .
H29A H -0.0801 0.8430 0.5007 0.136 Uiso 1 1 calc R . .
H29B H -0.0339 0.8577 0.4774 0.136 Uiso 1 1 calc R . .
H29C H 0.0207 0.8337 0.4966 0.136 Uiso 1 1 calc R . .
C30 C -0.1227(8) 0.6481(8) 0.50737(12) 0.081(3) Uani 1 1 d . . .
H30A H -0.1482 0.6753 0.5185 0.122 Uiso 1 1 calc R . .
H30B H -0.0544 0.6592 0.5113 0.122 Uiso 1 1 calc R . .
H30C H -0.1708 0.5739 0.5056 0.122 Uiso 1 1 calc R . .
C31 C -0.2167(6) 0.6849(7) 0.47946(14) 0.069(3) Uani 1 1 d . . .
H31A H -0.2411 0.7203 0.4889 0.103 Uiso 1 1 calc R . .
H31B H -0.2661 0.6104 0.4796 0.103 Uiso 1 1 calc R . .
H31C H -0.2107 0.7113 0.4651 0.103 Uiso 1 1 calc R . .
C32 C 0.1900(5) 0.7865(5) 0.43796(12) 0.0440(17) Uani 1 1 d . . .
C33 C 0.2292(7) 0.7428(7) 0.41996(17) 0.053(3) Uani 0.767(9) 1 d PU B 1
H33A H 0.1806 0.7204 0.4081 0.079 Uiso 0.767(9) 1 calc PR B 1
H33B H 0.2341 0.6838 0.4253 0.079 Uiso 0.767(9) 1 calc PR B 1
H33C H 0.2976 0.7970 0.4152 0.079 Uiso 0.767(9) 1 calc PR B 1
C34 C 0.1930(7) 0.8816(6) 0.43008(16) 0.049(2) Uani 0.767(9) 1 d PU B 1
H34A H 0.1387 0.8629 0.4195 0.073 Uiso 0.767(9) 1 calc PR B 1
H34B H 0.2607 0.9273 0.4237 0.073 Uiso 0.767(9) 1 calc PR B 1
H34C H 0.1817 0.9173 0.4419 0.073 Uiso 0.767(9) 1 calc PR B 1
C35 C 0.2734(6) 0.8186(8) 0.45647(16) 0.055(3) Uani 0.767(9) 1 d PU B 1
H35A H 0.2514 0.8432 0.4687 0.082 Uiso 0.767(9) 1 calc PR B 1
H35B H 0.3407 0.8738 0.4515 0.082 Uiso 0.767(9) 1 calc PR B 1
H35C H 0.2792 0.7584 0.4606 0.082 Uiso 0.767(9) 1 calc PR B 1
C33A C 0.155(3) 0.789(2) 0.4138(5) 0.052(7) Uani 0.233(9) 1 d PU B 2
H33D H 0.1216 0.8308 0.4130 0.078 Uiso 0.233(9) 1 calc PR B 2
H33E H 0.1070 0.7184 0.4091 0.078 Uiso 0.233(9) 1 calc PR B 2
H33F H 0.2165 0.8194 0.4047 0.078 Uiso 0.233(9) 1 calc PR B 2
C34A C 0.220(3) 0.895(2) 0.4464(5) 0.059(8) Uani 0.233(9) 1 d PU B 2
H34D H 0.1681 0.9133 0.4418 0.089 Uiso 0.233(9) 1 calc PR B 2
H34E H 0.2878 0.9463 0.4409 0.089 Uiso 0.233(9) 1 calc PR B 2
H34F H 0.2221 0.8949 0.4619 0.089 Uiso 0.233(9) 1 calc PR B 2
C35A C 0.260(2) 0.759(3) 0.4459(7) 0.069(8) Uani 0.233(9) 1 d PU B 2
H35D H 0.3284 0.8212 0.4475 0.103 Uiso 0.233(9) 1 calc PR B 2
H35E H 0.2657 0.7111 0.4361 0.103 Uiso 0.233(9) 1 calc PR B 2
H35F H 0.2363 0.7254 0.4596 0.103 Uiso 0.233(9) 1 calc PR B 2
C36 C -0.4235(7) 0.1991(7) 0.53283(12) 0.073(3) Uani 1 1 d . . .
H36A H -0.4929 0.1762 0.5273 0.109 Uiso 1 1 calc R . .
H36B H -0.4258 0.1974 0.5483 0.109 Uiso 1 1 calc R . .
H36C H -0.3993 0.1529 0.5277 0.109 Uiso 1 1 calc R . .
Sb1 Sb 0.89931(3) 0.23268(3) 0.038967(6) 0.02732(9) Uani 1 1 d . . .
F11 F 0.9733(4) 0.1638(4) 0.04108(5) 0.0672(13) Uani 1 1 d . C .
F12 F 0.8299(4) 0.3067(4) 0.03686(6) 0.0680(13) Uani 1 1 d . C .
F13 F 1.0277(10) 0.3473(11) 0.0434(3) 0.073(4) Uani 0.528(19) 1 d PU C 1
F14 F 0.8706(14) 0.2165(13) 0.0671(2) 0.057(4) Uani 0.528(19) 1 d PU C 1
F15 F 0.7708(9) 0.1181(9) 0.0331(3) 0.081(4) Uani 0.528(19) 1 d PU C 1
F16 F 0.9296(15) 0.2505(17) 0.0094(3) 0.070(5) Uani 0.528(19) 1 d PU C 1
F13A F 1.0122(13) 0.3607(12) 0.0334(3) 0.071(4) Uani 0.472(19) 1 d PU C 2
F14A F 0.9189(16) 0.2636(15) 0.0687(3) 0.057(4) Uani 0.472(19) 1 d PU C 2
F15A F 0.7906(11) 0.1043(11) 0.0463(3) 0.087(5) Uani 0.472(19) 1 d PU C 2
F16A F 0.8819(14) 0.2031(15) 0.0112(3) 0.053(4) Uani 0.472(19) 1 d PU C 2
Na1 Na 0.0000 1.0000 0.37216(11) 0.0453(9) Uani 1 3 d S . .
C101 C -0.0948(7) 0.8107(7) 0.41060(14) 0.078(3) Uani 1 1 d D . .
H10A H -0.0811 0.7626 0.4186 0.117 Uiso 1 1 calc R . .
H10B H -0.1667 0.7747 0.4057 0.117 Uiso 1 1 calc R . .
H10C H -0.0832 0.8686 0.4197 0.117 Uiso 1 1 calc R . .
O102 O -0.0283(4) 0.8483(4) 0.39326(8) 0.0613(13) Uani 1 1 d D . .
C103 C -0.0419(7) 0.7629(6) 0.38097(13) 0.075(2) Uani 1 1 d D . .
H10D H -0.1119 0.7273 0.3746 0.090 Uiso 1 1 calc R . .
H10E H -0.0343 0.7128 0.3899 0.090 Uiso 1 1 calc R . .
C104 C 0.0400(7) 0.8043(6) 0.36378(13) 0.073(2) Uani 1 1 d D . .
H10F H 0.1098 0.8382 0.3702 0.087 Uiso 1 1 calc R . .
H10G H 0.0325 0.7466 0.3548 0.087 Uiso 1 1 calc R . .
O105 O 0.0284(4) 0.8767(4) 0.35129(8) 0.0606(13) Uani 1 1 d D . .
C106 C 0.0949(6) 0.9061(7) 0.33346(14) 0.071(3) Uani 1 1 d D . .
H10H H 0.0796 0.8444 0.3253 0.107 Uiso 1 1 calc R . .
H10I H 0.1670 0.9404 0.3382 0.107 Uiso 1 1 calc R . .
H10J H 0.0840 0.9538 0.3246 0.107 Uiso 1 1 calc R . .
C201 C 0.5557(17) 0.4763(18) 0.2454(3) 0.159(6) Uani 0.698(8) 1 d PDU D 1
H20C H 0.5645 0.4669 0.2604 0.238 Uiso 0.698(8) 1 calc PR D 1
H20D H 0.5084 0.5034 0.2438 0.238 Uiso 0.698(8) 1 calc PR D 1
H20E H 0.6230 0.5252 0.2393 0.238 Uiso 0.698(8) 1 calc PR D 1
O202 O 0.5174(15) 0.3871(15) 0.2357(3) 0.205(5) Uani 0.698(8) 1 d PDU D 1
C203 C 0.512(2) 0.393(2) 0.2125(3) 0.206(5) Uani 0.698(8) 1 d PDU D 1
H20F H 0.5824 0.4361 0.2069 0.247 Uiso 0.698(8) 1 calc PR D 1
H20G H 0.4716 0.4275 0.2090 0.247 Uiso 0.698(8) 1 calc PR D 1
C204 C 0.459(2) 0.282(2) 0.2012(4) 0.205(5) Uani 0.698(8) 1 d PDU D 1
H20H H 0.4944 0.2454 0.2063 0.246 Uiso 0.698(8) 1 calc PR D 1
H20I H 0.3864 0.2424 0.2062 0.246 Uiso 0.698(8) 1 calc PR D 1
O205 O 0.4561(17) 0.2756(17) 0.1786(3) 0.210(5) Uani 0.698(8) 1 d PDU D 1
C206 C 0.404(2) 0.1859(19) 0.1669(4) 0.175(6) Uani 0.698(8) 1 d PDU D 1
H20J H 0.4243 0.2010 0.1521 0.263 Uiso 0.698(8) 1 calc PR D 1
H20K H 0.3297 0.1577 0.1683 0.263 Uiso 0.698(8) 1 calc PR D 1
H20L H 0.4227 0.1352 0.1722 0.263 Uiso 0.698(8) 1 calc PR D 1
C211 C 0.635(4) 0.512(5) 0.2165(7) 0.209(9) Uani 0.302(8) 1 d PDU D 2
H21C H 0.6689 0.5586 0.2284 0.313 Uiso 0.302(8) 1 calc PR D 2
H21D H 0.6144 0.4408 0.2207 0.313 Uiso 0.302(8) 1 calc PR D 2
H21E H 0.5744 0.5155 0.2122 0.313 Uiso 0.302(8) 1 calc PR D 2
O212 O 0.703(3) 0.540(3) 0.2001(7) 0.210(6) Uani 0.302(8) 1 d PDU D 2
C213 C 0.658(4) 0.520(3) 0.1794(7) 0.210(6) Uani 0.302(8) 1 d PDU D 2
H21F H 0.7107 0.5679 0.1692 0.252 Uiso 0.302(8) 1 calc PR D 2
H21G H 0.5998 0.5333 0.1793 0.252 Uiso 0.302(8) 1 calc PR D 2
C214 C 0.619(3) 0.406(3) 0.1720(8) 0.211(6) Uani 0.302(8) 1 d PDU D 2
H21H H 0.6473 0.4083 0.1578 0.253 Uiso 0.302(8) 1 calc PR D 2
H21I H 0.6475 0.3745 0.1817 0.253 Uiso 0.302(8) 1 calc PR D 2
O215 O 0.509(3) 0.338(3) 0.1711(7) 0.211(5) Uani 0.302(8) 1 d PDU D 2
C216 C 0.456(4) 0.234(4) 0.1651(12) 0.193(6) Uani 0.302(8) 1 d PDU D 2
H21J H 0.4272 0.1904 0.1777 0.290 Uiso 0.302(8) 1 calc PR D 2
H21K H 0.5047 0.2167 0.1582 0.290 Uiso 0.302(8) 1 calc PR D 2
H21L H 0.4004 0.2210 0.1553 0.290 Uiso 0.302(8) 1 calc PR D 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
U1 N2 1.911(9) . ?
U1 O1 2.137(3) . ?
U1 O1 2.137(4) 3_565 ?
U1 O1 2.137(3) 2_665 ?
U1 N1 2.617(4) 3_565 ?
U1 N1 2.617(4) . ?
U1 N1 2.617(4) 2_665 ?
Si1 N2 1.752(10) . ?
Si1 C18 1.864(8) . ?
Si1 C18 1.864(8) 2_665 ?
Si1 C18 1.864(8) 3_565 ?
O1 C5 1.361(6) . ?
N1 C3 1.497(6) . ?
N1 C1 1.498(6) . ?
N1 C2 1.499(6) 2_665 ?
C1 C2 1.507(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N1 1.499(6) 3_565 ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.504(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.384(7) . ?
C4 C9 1.388(7) . ?
C5 C6 1.423(7) . ?
C6 C7 1.380(8) . ?
C6 C10 1.562(8) . ?
C7 C8 1.391(8) . ?
C7 H7A 0.9500 . ?
C8 C9 1.384(7) . ?
C8 C14 1.549(8) . ?
C9 H9A 0.9500 . ?
C10 C13 1.499(10) . ?
C10 C11 1.524(10) . ?
C10 C12 1.532(11) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C16A 1.21(3) . ?
C14 C17 1.509(10) . ?
C14 C17A 1.56(3) . ?
C14 C15 1.567(12) . ?
C14 C16 1.573(11) . ?
C14 C15A 1.68(3) . ?
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 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
U2 N4 1.917(9) . ?
U2 O2 2.134(4) 3_455 ?
U2 O2 2.134(4) . ?
U2 O2 2.134(4) 2_565 ?
U2 N3 2.619(4) . ?
U2 N3 2.619(4) 3_455 ?
U2 N3 2.619(4) 2_565 ?
Si2 N4 1.750(10) . ?
Si2 C36 1.861(8) 2_565 ?
Si2 C36 1.861(8) . ?
Si2 C36 1.861(8) 3_455 ?
O2 C23 1.360(6) . ?
N3 C19 1.496(6) . ?
N3 C21 1.502(6) . ?
N3 C20 1.507(6) 3_455 ?
C19 C20 1.517(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 N3 1.507(6) 2_565 ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.508(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.385(7) . ?
C22 C27 1.392(7) . ?
C23 C24 1.423(7) . ?
C24 C25 1.381(8) . ?
C24 C28 1.566(8) . ?
C25 C26 1.389(8) . ?
C25 H25A 0.9500 . ?
C26 C27 1.394(7) . ?
C26 C32 1.533(9) . ?
C27 H27A 0.9500 . ?
C28 C31 1.482(10) . ?
C28 C30 1.524(11) . ?
C28 C29 1.529(10) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C35A 1.40(4) . ?
C32 C34 1.483(11) . ?
C32 C34A 1.55(3) . ?
C32 C33 1.566(12) . ?
C32 C35 1.600(11) . ?
C32 C33A 1.62(3) . ?
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 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
Sb1 F16A 1.805(16) . ?
Sb1 F14 1.819(15) . ?
Sb1 F13A 1.843(15) . ?
Sb1 F13 1.844(12) . ?
Sb1 F15A 1.847(12) . ?
Sb1 F11 1.852(3) . ?
Sb1 F12 1.860(3) . ?
Sb1 F15 1.862(10) . ?
Sb1 F16 1.917(15) . ?
Sb1 F14A 1.930(15) . ?
Na1 O105 2.469(6) . ?
Na1 O105 2.469(6) 2_675 ?
Na1 O105 2.469(6) 3_465 ?
Na1 O102 2.478(6) 2_675 ?
Na1 O102 2.478(6) . ?
Na1 O102 2.478(6) 3_465 ?
C101 O102 1.397(8) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
O102 C103 1.419(9) . ?
C103 C104 1.520(9) . ?
C103 H10D 0.9900 . ?
C103 H10E 0.9900 . ?
C104 O105 1.419(8) . ?
C104 H10F 0.9900 . ?
C104 H10G 0.9900 . ?
O105 C106 1.421(8) . ?
C106 H10H 0.9800 . ?
C106 H10I 0.9800 . ?
C106 H10J 0.9800 . ?
C201 O202 1.311(16) . ?
C201 H20C 0.9800 . ?
C201 H20D 0.9800 . ?
C201 H20E 0.9800 . ?
O202 C203 1.475(16) . ?
C203 C204 1.605(17) . ?
C203 H20F 0.9900 . ?
C203 H20G 0.9900 . ?
C204 O205 1.434(16) . ?
C204 H20H 0.9900 . ?
C204 H20I 0.9900 . ?
O205 C206 1.377(17) . ?
C206 H20J 0.9800 . ?
C206 H20K 0.9800 . ?
C206 H20L 0.9800 . ?
C211 O212 1.360(19) . ?
C211 H21C 0.9800 . ?
C211 H21D 0.9800 . ?
C211 H21E 0.9800 . ?
O212 C213 1.433(19) . ?
C213 C214 1.57(2) . ?
C213 H21F 0.9900 . ?
C213 H21G 0.9900 . ?
C214 O215 1.432(19) . ?
C214 H21H 0.9900 . ?
C214 H21I 0.9900 . ?
O215 C216 1.402(19) . ?
C216 H21J 0.9800 . ?
C216 H21K 0.9800 . ?
C216 H21L 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 U1 O1 84.77(9) . . ?
N2 U1 O1 84.77(9) . 3_565 ?
O1 U1 O1 119.18(3) . 3_565 ?
N2 U1 O1 84.77(9) . 2_665 ?
O1 U1 O1 119.18(3) . 2_665 ?
O1 U1 O1 119.18(3) 3_565 2_665 ?
N2 U1 N1 141.43(9) . 3_565 ?
O1 U1 N1 80.87(13) . 3_565 ?
O1 U1 N1 71.74(13) 3_565 3_565 ?
O1 U1 N1 133.29(13) 2_665 3_565 ?
N2 U1 N1 141.43(9) . . ?
O1 U1 N1 71.74(13) . . ?
O1 U1 N1 133.29(13) 3_565 . ?
O1 U1 N1 80.87(13) 2_665 . ?
N1 U1 N1 65.36(14) 3_565 . ?
N2 U1 N1 141.43(9) . 2_665 ?
O1 U1 N1 133.29(13) . 2_665 ?
O1 U1 N1 80.87(13) 3_565 2_665 ?
O1 U1 N1 71.74(12) 2_665 2_665 ?
N1 U1 N1 65.36(14) 3_565 2_665 ?
N1 U1 N1 65.36(14) . 2_665 ?
N2 Si1 C18 108.0(3) . . ?
N2 Si1 C18 108.0(3) . 2_665 ?
C18 Si1 C18 110.9(3) . 2_665 ?
N2 Si1 C18 108.0(3) . 3_565 ?
C18 Si1 C18 110.9(3) . 3_565 ?
C18 Si1 C18 110.9(3) 2_665 3_565 ?
C5 O1 U1 148.7(3) . . ?
C3 N1 C1 111.5(4) . . ?
C3 N1 C2 107.9(4) . 2_665 ?
C1 N1 C2 109.6(4) . 2_665 ?
C3 N1 U1 102.4(3) . . ?
C1 N1 U1 117.0(3) . . ?
C2 N1 U1 107.9(3) 2_665 . ?
Si1 N2 U1 180.000(1) . . ?
N1 C1 C2 111.8(4) . . ?
N1 C1 H1A 109.3 . . ?
C2 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
C2 C1 H1B 109.3 . . ?
H1A C1 H1B 107.9 . . ?
N1 C2 C1 111.3(4) 3_565 . ?
N1 C2 H2A 109.4 3_565 . ?
C1 C2 H2A 109.4 . . ?
N1 C2 H2B 109.4 3_565 . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
N1 C3 C4 114.5(4) . . ?
N1 C3 H3A 108.6 . . ?
C4 C3 H3A 108.6 . . ?
N1 C3 H3B 108.6 . . ?
C4 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
C5 C4 C9 121.1(5) . . ?
C5 C4 C3 119.1(5) . . ?
C9 C4 C3 119.8(4) . . ?
O1 C5 C4 116.8(4) . . ?
O1 C5 C6 123.3(5) . . ?
C4 C5 C6 119.9(5) . . ?
C7 C6 C5 116.7(5) . . ?
C7 C6 C10 120.7(5) . . ?
C5 C6 C10 122.6(5) . . ?
C6 C7 C8 124.1(5) . . ?
C6 C7 H7A 117.9 . . ?
C8 C7 H7A 117.9 . . ?
C9 C8 C7 117.7(5) . . ?
C9 C8 C14 121.1(5) . . ?
C7 C8 C14 121.2(5) . . ?
C8 C9 C4 120.3(5) . . ?
C8 C9 H9A 119.8 . . ?
C4 C9 H9A 119.8 . . ?
C13 C10 C11 107.2(7) . . ?
C13 C10 C12 111.4(7) . . ?
C11 C10 C12 108.5(6) . . ?
C13 C10 C6 111.4(5) . . ?
C11 C10 C6 110.9(6) . . ?
C12 C10 C6 107.5(6) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C16A C14 C17 133.7(17) . . ?
C16A C14 C8 113.1(16) . . ?
C17 C14 C8 112.5(6) . . ?
C16A C14 C17A 125(2) . . ?
C8 C14 C17A 108.3(12) . . ?
C17 C14 C15 107.0(7) . . ?
C8 C14 C15 113.6(6) . . ?
C17A C14 C15 135.9(12) . . ?
C17 C14 C16 108.6(6) . . ?
C8 C14 C16 108.5(6) . . ?
C17A C14 C16 71.5(13) . . ?
C15 C14 C16 106.3(7) . . ?
C16A C14 C15A 106(2) . . ?
C17 C14 C15A 60.5(10) . . ?
C8 C14 C15A 97.4(11) . . ?
C17A C14 C15A 101.9(16) . . ?
C15 C14 C15A 60.3(11) . . ?
C16 C14 C15A 154.0(12) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
C14 C15A H15D 109.5 . . ?
C14 C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C14 C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C14 C16A H16D 109.5 . . ?
C14 C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C14 C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C14 C17A H17D 109.5 . . ?
C14 C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
C14 C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N4 U2 O2 84.91(9) . 3_455 ?
N4 U2 O2 84.91(9) . . ?
O2 U2 O2 119.22(3) 3_455 . ?
N4 U2 O2 84.91(9) . 2_565 ?
O2 U2 O2 119.22(3) 3_455 2_565 ?
O2 U2 O2 119.22(3) . 2_565 ?
N4 U2 N3 141.50(9) . . ?
O2 U2 N3 80.85(13) 3_455 . ?
O2 U2 N3 71.60(13) . . ?
O2 U2 N3 133.07(13) 2_565 . ?
N4 U2 N3 141.50(9) . 3_455 ?
O2 U2 N3 71.60(13) 3_455 3_455 ?
O2 U2 N3 133.07(13) . 3_455 ?
O2 U2 N3 80.85(13) 2_565 3_455 ?
N3 U2 N3 65.25(14) . 3_455 ?
N4 U2 N3 141.50(9) . 2_565 ?
O2 U2 N3 133.07(13) 3_455 2_565 ?
O2 U2 N3 80.85(13) . 2_565 ?
O2 U2 N3 71.60(12) 2_565 2_565 ?
N3 U2 N3 65.25(14) . 2_565 ?
N3 U2 N3 65.25(14) 3_455 2_565 ?
N4 Si2 C36 108.0(3) . 2_565 ?
N4 Si2 C36 108.0(3) . . ?
C36 Si2 C36 110.9(3) 2_565 . ?
N4 Si2 C36 108.0(3) . 3_455 ?
C36 Si2 C36 110.9(3) 2_565 3_455 ?
C36 Si2 C36 110.9(3) . 3_455 ?
C23 O2 U2 148.8(3) . . ?
C19 N3 C21 112.1(4) . . ?
C19 N3 C20 110.3(4) . 3_455 ?
C21 N3 C20 106.7(4) . 3_455 ?
C19 N3 U2 117.0(3) . . ?
C21 N3 U2 102.2(3) . . ?
C20 N3 U2 107.8(3) 3_455 . ?
Si2 N4 U2 180.0 . . ?
N3 C19 C20 112.0(4) . . ?
N3 C19 H19A 109.2 . . ?
C20 C19 H19A 109.2 . . ?
N3 C19 H19B 109.2 . . ?
C20 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
N3 C20 C19 110.1(4) 2_565 . ?
N3 C20 H20A 109.6 2_565 . ?
C19 C20 H20A 109.6 . . ?
N3 C20 H20B 109.6 2_565 . ?
C19 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
N3 C21 C22 113.4(4) . . ?
N3 C21 H21A 108.9 . . ?
C22 C21 H21A 108.9 . . ?
N3 C21 H21B 108.9 . . ?
C22 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C23 C22 C27 120.9(5) . . ?
C23 C22 C21 119.2(5) . . ?
C27 C22 C21 119.9(4) . . ?
O2 C23 C22 116.7(4) . . ?
O2 C23 C24 123.3(5) . . ?
C22 C23 C24 120.0(5) . . ?
C25 C24 C23 116.5(5) . . ?
C25 C24 C28 121.0(5) . . ?
C23 C24 C28 122.4(5) . . ?
C24 C25 C26 124.9(5) . . ?
C24 C25 H25A 117.6 . . ?
C26 C25 H25A 117.6 . . ?
C25 C26 C27 116.9(5) . . ?
C25 C26 C32 121.7(5) . . ?
C27 C26 C32 121.3(5) . . ?
C22 C27 C26 120.6(5) . . ?
C22 C27 H27A 119.7 . . ?
C26 C27 H27A 119.7 . . ?
C31 C28 C30 111.5(7) . . ?
C31 C28 C29 108.1(7) . . ?
C30 C28 C29 107.6(7) . . ?
C31 C28 C24 111.3(5) . . ?
C30 C28 C24 107.8(6) . . ?
C29 C28 C24 110.5(6) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C35A C32 C34 137.2(15) . . ?
C35A C32 C26 105.4(14) . . ?
C34 C32 C26 113.5(6) . . ?
C35A C32 C34A 109(2) . . ?
C26 C32 C34A 109.4(14) . . ?
C35A C32 C33 69.3(18) . . ?
C34 C32 C33 108.3(7) . . ?
C26 C32 C33 113.5(6) . . ?
C34A C32 C33 135.9(14) . . ?
C34 C32 C35 108.3(7) . . ?
C26 C32 C35 107.5(6) . . ?
C34A C32 C35 70.1(14) . . ?
C33 C32 C35 105.2(7) . . ?
C35A C32 C33A 130(2) . . ?
C34 C32 C33A 61.2(10) . . ?
C26 C32 C33A 98.9(11) . . ?
C34A C32 C33A 103.3(17) . . ?
C33 C32 C33A 60.8(12) . . ?
C35 C32 C33A 153.5(12) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
C32 C33A H33D 109.5 . . ?
C32 C33A H33E 109.5 . . ?
H33D C33A H33E 109.5 . . ?
C32 C33A H33F 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C32 C34A H34D 109.5 . . ?
C32 C34A H34E 109.5 . . ?
H34D C34A H34E 109.5 . . ?
C32 C34A H34F 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C32 C35A H35D 109.5 . . ?
C32 C35A H35E 109.5 . . ?
H35D C35A H35E 109.5 . . ?
C32 C35A H35F 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
Si2 C36 H36A 109.5 . . ?
Si2 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si2 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
F16A Sb1 F14 158.2(5) . . ?
F16A Sb1 F13A 90.7(7) . . ?
F14 Sb1 F13A 110.9(6) . . ?
F16A Sb1 F13 109.4(6) . . ?
F14 Sb1 F13 92.3(6) . . ?
F13A Sb1 F13 23.1(4) . . ?
F16A Sb1 F15A 92.6(7) . . ?
F14 Sb1 F15A 65.9(6) . . ?
F13A Sb1 F15A 176.0(6) . . ?
F13 Sb1 F15A 153.0(6) . . ?
F16A Sb1 F11 89.3(6) . . ?
F14 Sb1 F11 91.3(5) . . ?
F13A Sb1 F11 95.7(6) . . ?
F13 Sb1 F11 82.7(5) . . ?
F15A Sb1 F11 82.2(5) . . ?
F16A Sb1 F12 91.2(6) . . ?
F14 Sb1 F12 89.1(5) . . ?
F13A Sb1 F12 82.1(6) . . ?
F13 Sb1 F12 95.1(5) . . ?
F15A Sb1 F12 100.0(5) . . ?
F11 Sb1 F12 177.7(2) . . ?
F16A Sb1 F15 67.8(6) . . ?
F14 Sb1 F15 90.5(6) . . ?
F13A Sb1 F15 154.5(6) . . ?
F13 Sb1 F15 177.2(6) . . ?
F15A Sb1 F15 29.5(4) . . ?
F11 Sb1 F15 97.5(5) . . ?
F12 Sb1 F15 84.7(5) . . ?
F16A Sb1 F16 22.0(6) . . ?
F14 Sb1 F16 179.6(7) . . ?
F13A Sb1 F16 68.9(7) . . ?
F13 Sb1 F16 87.6(7) . . ?
F15A Sb1 F16 114.4(7) . . ?
F11 Sb1 F16 89.0(6) . . ?
F12 Sb1 F16 90.6(6) . . ?
F15 Sb1 F16 89.6(6) . . ?
F16A Sb1 F14A 179.3(8) . . ?
F14 Sb1 F14A 21.9(5) . . ?
F13A Sb1 F14A 89.3(7) . . ?
F13 Sb1 F14A 70.4(7) . . ?
F15A Sb1 F14A 87.3(7) . . ?
F11 Sb1 F14A 90.0(6) . . ?
F12 Sb1 F14A 89.5(6) . . ?
F15 Sb1 F14A 112.3(6) . . ?
F16 Sb1 F14A 158.0(6) . . ?
O105 Na1 O105 94.0(2) . 2_675 ?
O105 Na1 O105 94.0(2) . 3_465 ?
O105 Na1 O105 94.0(2) 2_675 3_465 ?
O105 Na1 O102 114.20(16) . 2_675 ?
O105 Na1 O102 67.82(15) 2_675 2_675 ?
O105 Na1 O102 146.67(14) 3_465 2_675 ?
O105 Na1 O102 67.82(15) . . ?
O105 Na1 O102 146.67(15) 2_675 . ?
O105 Na1 O102 114.20(16) 3_465 . ?
O102 Na1 O102 93.6(2) 2_675 . ?
O105 Na1 O102 146.67(15) . 3_465 ?
O105 Na1 O102 114.20(16) 2_675 3_465 ?
O105 Na1 O102 67.82(15) 3_465 3_465 ?
O102 Na1 O102 93.6(2) 2_675 3_465 ?
O102 Na1 O102 93.6(2) . 3_465 ?
O102 C101 H10A 109.5 . . ?
O102 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
O102 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C101 O102 C103 108.5(6) . . ?
C101 O102 Na1 123.6(5) . . ?
C103 O102 Na1 114.0(4) . . ?
O102 C103 C104 107.7(6) . . ?
O102 C103 H10D 110.2 . . ?
C104 C103 H10D 110.2 . . ?
O102 C103 H10E 110.2 . . ?
C104 C103 H10E 110.2 . . ?
H10D C103 H10E 108.5 . . ?
O105 C104 C103 109.2(6) . . ?
O105 C104 H10F 109.8 . . ?
C103 C104 H10F 109.8 . . ?
O105 C104 H10G 109.8 . . ?
C103 C104 H10G 109.8 . . ?
H10F C104 H10G 108.3 . . ?
C104 O105 C106 110.2(6) . . ?
C104 O105 Na1 113.6(4) . . ?
C106 O105 Na1 123.3(5) . . ?
O105 C106 H10H 109.5 . . ?
O105 C106 H10I 109.5 . . ?
H10H C106 H10I 109.5 . . ?
O105 C106 H10J 109.5 . . ?
H10H C106 H10J 109.5 . . ?
H10I C106 H10J 109.5 . . ?
O202 C201 H20C 109.5 . . ?
O202 C201 H20D 109.5 . . ?
H20C C201 H20D 109.5 . . ?
O202 C201 H20E 109.5 . . ?
H20C C201 H20E 109.5 . . ?
H20D C201 H20E 109.5 . . ?
C201 O202 C203 114.7(18) . . ?
O202 C203 C204 113.6(18) . . ?
O202 C203 H20F 108.9 . . ?
C204 C203 H20F 108.9 . . ?
O202 C203 H20G 108.9 . . ?
C204 C203 H20G 108.9 . . ?
H20F C203 H20G 107.7 . . ?
O205 C204 C203 120.1(19) . . ?
O205 C204 H20H 107.3 . . ?
C203 C204 H20H 107.3 . . ?
O205 C204 H20I 107.3 . . ?
C203 C204 H20I 107.3 . . ?
H20H C204 H20I 106.9 . . ?
C206 O205 C204 126(2) . . ?
O205 C206 H20J 109.5 . . ?
O205 C206 H20K 109.5 . . ?
H20J C206 H20K 109.5 . . ?
O205 C206 H20L 109.5 . . ?
H20J C206 H20L 109.5 . . ?
H20K C206 H20L 109.5 . . ?
O212 C211 H21C 109.5 . . ?
O212 C211 H21D 109.5 . . ?
H21C C211 H21D 109.5 . . ?
O212 C211 H21E 109.5 . . ?
H21C C211 H21E 109.5 . . ?
H21D C211 H21E 109.5 . . ?
C211 O212 C213 116(3) . . ?
O212 C213 C214 113(3) . . ?
O212 C213 H21F 109.0 . . ?
C214 C213 H21F 109.0 . . ?
O212 C213 H21G 109.0 . . ?
C214 C213 H21G 109.0 . . ?
H21F C213 H21G 107.8 . . ?
O215 C214 C213 117(3) . . ?
O215 C214 H21H 108.0 . . ?
C213 C214 H21H 108.0 . . ?
O215 C214 H21I 108.0 . . ?
C213 C214 H21I 108.0 . . ?
H21H C214 H21I 107.3 . . ?
C216 O215 C214 127(3) . . ?
O215 C216 H21J 109.5 . . ?
O215 C216 H21K 109.5 . . ?
H21J C216 H21K 109.5 . . ?
O215 C216 H21L 109.5 . . ?
H21J C216 H21L 109.5 . . ?
H21K C216 H21L 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 U1 O1 C5 131.7(6) . . . . ?
O1 U1 O1 C5 -147.2(5) 3_565 . . . ?
O1 U1 O1 C5 50.7(7) 2_665 . . . ?
N1 U1 O1 C5 -84.2(6) 3_565 . . . ?
N1 U1 O1 C5 -17.2(6) . . . . ?
N1 U1 O1 C5 -41.2(7) 2_665 . . . ?
N2 U1 N1 C3 -6.8(4) . . . . ?
O1 U1 N1 C3 48.6(3) . . . . ?
O1 U1 N1 C3 161.8(3) 3_565 . . . ?
O1 U1 N1 C3 -76.4(3) 2_665 . . . ?
N1 U1 N1 C3 136.7(4) 3_565 . . . ?
N1 U1 N1 C3 -150.4(4) 2_665 . . . ?
N2 U1 N1 C1 -129.1(3) . . . . ?
O1 U1 N1 C1 -73.7(3) . . . . ?
O1 U1 N1 C1 39.6(4) 3_565 . . . ?
O1 U1 N1 C1 161.4(3) 2_665 . . . ?
N1 U1 N1 C1 14.5(3) 3_565 . . . ?
N1 U1 N1 C1 87.4(3) 2_665 . . . ?
N2 U1 N1 C2 106.9(3) . . . 2_665 ?
O1 U1 N1 C2 162.3(3) . . . 2_665 ?
O1 U1 N1 C2 -84.4(3) 3_565 . . 2_665 ?
O1 U1 N1 C2 37.4(3) 2_665 . . 2_665 ?
N1 U1 N1 C2 -109.5(3) 3_565 . . 2_665 ?
N1 U1 N1 C2 -36.6(3) 2_665 . . 2_665 ?
C3 N1 C1 C2 -107.4(5) . . . . ?
C2 N1 C1 C2 133.2(4) 2_665 . . . ?
U1 N1 C1 C2 10.1(5) . . . . ?
N1 C1 C2 N1 -46.0(5) . . . 3_565 ?
C1 N1 C3 C4 44.7(5) . . . . ?
C2 N1 C3 C4 165.1(4) 2_665 . . . ?
U1 N1 C3 C4 -81.2(4) . . . . ?
N1 C3 C4 C5 59.3(6) . . . . ?
N1 C3 C4 C9 -121.5(5) . . . . ?
U1 O1 C5 C4 -3.6(9) . . . . ?
U1 O1 C5 C6 174.3(4) . . . . ?
C9 C4 C5 O1 174.0(4) . . . . ?
C3 C4 C5 O1 -6.8(7) . . . . ?
C9 C4 C5 C6 -4.0(8) . . . . ?
C3 C4 C5 C6 175.2(5) . . . . ?
O1 C5 C6 C7 -175.7(5) . . . . ?
C4 C5 C6 C7 2.2(8) . . . . ?
O1 C5 C6 C10 6.7(8) . . . . ?
C4 C5 C6 C10 -175.4(5) . . . . ?
C5 C6 C7 C8 1.5(8) . . . . ?
C10 C6 C7 C8 179.1(6) . . . . ?
C6 C7 C8 C9 -3.3(9) . . . . ?
C6 C7 C8 C14 178.6(6) . . . . ?
C7 C8 C9 C4 1.4(8) . . . . ?
C14 C8 C9 C4 179.4(5) . . . . ?
C5 C4 C9 C8 2.2(8) . . . . ?
C3 C4 C9 C8 -177.0(5) . . . . ?
C7 C6 C10 C13 122.4(7) . . . . ?
C5 C6 C10 C13 -60.1(9) . . . . ?
C7 C6 C10 C11 3.1(9) . . . . ?
C5 C6 C10 C11 -179.5(6) . . . . ?
C7 C6 C10 C12 -115.3(7) . . . . ?
C5 C6 C10 C12 62.1(8) . . . . ?
C9 C8 C14 C16A -41(2) . . . . ?
C7 C8 C14 C16A 137(2) . . . . ?
C9 C8 C14 C17 131.5(7) . . . . ?
C7 C8 C14 C17 -50.5(9) . . . . ?
C9 C8 C14 C17A 175.6(14) . . . . ?
C7 C8 C14 C17A -6.4(15) . . . . ?
C9 C8 C14 C15 9.7(9) . . . . ?
C7 C8 C14 C15 -172.3(7) . . . . ?
C9 C8 C14 C16 -108.3(7) . . . . ?
C7 C8 C14 C16 69.7(8) . . . . ?
C9 C8 C14 C15A 70.5(12) . . . . ?
C7 C8 C14 C15A -111.5(11) . . . . ?
N4 U2 O2 C23 131.6(6) . . . . ?
O2 U2 O2 C23 50.3(7) 3_455 . . . ?
O2 U2 O2 C23 -147.2(6) 2_565 . . . ?
N3 U2 O2 C23 -17.5(6) . . . . ?
N3 U2 O2 C23 -41.3(7) 3_455 . . . ?
N3 U2 O2 C23 -84.3(6) 2_565 . . . ?
N4 U2 N3 C19 -129.0(3) . . . . ?
O2 U2 N3 C19 161.3(3) 3_455 . . . ?
O2 U2 N3 C19 -73.6(3) . . . . ?
O2 U2 N3 C19 39.6(4) 2_565 . . . ?
N3 U2 N3 C19 87.5(3) 3_455 . . . ?
N3 U2 N3 C19 14.6(3) 2_565 . . . ?
N4 U2 N3 C21 -6.1(4) . . . . ?
O2 U2 N3 C21 -75.8(3) 3_455 . . . ?
O2 U2 N3 C21 49.3(3) . . . . ?
O2 U2 N3 C21 162.4(3) 2_565 . . . ?
N3 U2 N3 C21 -149.7(4) 3_455 . . . ?
N3 U2 N3 C21 137.5(4) 2_565 . . . ?
N4 U2 N3 C20 106.1(3) . . . 3_455 ?
O2 U2 N3 C20 36.4(3) 3_455 . . 3_455 ?
O2 U2 N3 C20 161.5(3) . . . 3_455 ?
O2 U2 N3 C20 -85.4(3) 2_565 . . 3_455 ?
N3 U2 N3 C20 -37.5(3) 3_455 . . 3_455 ?
N3 U2 N3 C20 -110.3(3) 2_565 . . 3_455 ?
C21 N3 C19 C20 -107.0(5) . . . . ?
C20 N3 C19 C20 134.3(4) 3_455 . . . ?
U2 N3 C19 C20 10.6(5) . . . . ?
N3 C19 C20 N3 -46.8(5) . . . 2_565 ?
C19 N3 C21 C22 44.2(5) . . . . ?
C20 N3 C21 C22 165.0(4) 3_455 . . . ?
U2 N3 C21 C22 -81.9(4) . . . . ?
N3 C21 C22 C23 60.3(6) . . . . ?
N3 C21 C22 C27 -121.2(5) . . . . ?
U2 O2 C23 C22 -3.2(9) . . . . ?
U2 O2 C23 C24 174.7(4) . . . . ?
C27 C22 C23 O2 173.9(4) . . . . ?
C21 C22 C23 O2 -7.6(7) . . . . ?
C27 C22 C23 C24 -4.2(8) . . . . ?
C21 C22 C23 C24 174.4(5) . . . . ?
O2 C23 C24 C25 -175.6(5) . . . . ?
C22 C23 C24 C25 2.3(8) . . . . ?
O2 C23 C24 C28 6.6(9) . . . . ?
C22 C23 C24 C28 -175.5(6) . . . . ?
C23 C24 C25 C26 1.6(9) . . . . ?
C28 C24 C25 C26 179.4(6) . . . . ?
C24 C25 C26 C27 -3.5(9) . . . . ?
C24 C25 C26 C32 178.0(6) . . . . ?
C23 C22 C27 C26 2.2(8) . . . . ?
C21 C22 C27 C26 -176.3(5) . . . . ?
C25 C26 C27 C22 1.5(8) . . . . ?
C32 C26 C27 C22 -180.0(5) . . . . ?
C25 C24 C28 C31 122.8(7) . . . . ?
C23 C24 C28 C31 -59.4(9) . . . . ?
C25 C24 C28 C30 -114.6(7) . . . . ?
C23 C24 C28 C30 63.1(8) . . . . ?
C25 C24 C28 C29 2.7(9) . . . . ?
C23 C24 C28 C29 -179.5(7) . . . . ?
C25 C26 C32 C35A 112.1(19) . . . . ?
C27 C26 C32 C35A -66.3(19) . . . . ?
C25 C26 C32 C34 -49.8(9) . . . . ?
C27 C26 C32 C34 131.8(7) . . . . ?
C25 C26 C32 C34A -4.5(16) . . . . ?
C27 C26 C32 C34A 177.0(15) . . . . ?
C25 C26 C32 C33 -174.1(7) . . . . ?
C27 C26 C32 C33 7.5(9) . . . . ?
C25 C26 C32 C35 70.0(8) . . . . ?
C27 C26 C32 C35 -108.4(7) . . . . ?
C25 C26 C32 C33A -112.1(12) . . . . ?
C27 C26 C32 C33A 69.4(12) . . . . ?
O105 Na1 O102 C101 -152.5(6) . . . . ?
O105 Na1 O102 C101 146.4(7) 2_675 . . . ?
O105 Na1 O102 C101 -68.3(7) 3_465 . . . ?
O102 Na1 O102 C101 92.8(5) 2_675 . . . ?
O102 Na1 O102 C101 -1.0(7) 3_465 . . . ?
O105 Na1 O102 C103 -17.0(5) . . . . ?
O105 Na1 O102 C103 -78.0(7) 2_675 . . . ?
O105 Na1 O102 C103 67.2(5) 3_465 . . . ?
O102 Na1 O102 C103 -131.7(5) 2_675 . . . ?
O102 Na1 O102 C103 134.5(5) 3_465 . . . ?
C101 O102 C103 C104 -173.1(7) . . . . ?
Na1 O102 C103 C104 44.8(8) . . . . ?
O102 C103 C104 O105 -59.2(9) . . . . ?
C103 C104 O105 C106 -172.2(7) . . . . ?
C103 C104 O105 Na1 44.6(8) . . . . ?
O105 Na1 O105 C104 135.4(5) 2_675 . . . ?
O105 Na1 O105 C104 -130.4(6) 3_465 . . . ?
O102 Na1 O105 C104 67.9(5) 2_675 . . . ?
O102 Na1 O105 C104 -15.8(5) . . . . ?
O102 Na1 O105 C104 -76.0(8) 3_465 . . . ?
O105 Na1 O105 C106 -2.3(6) 2_675 . . . ?
O105 Na1 O105 C106 91.9(5) 3_465 . . . ?
O102 Na1 O105 C106 -69.8(7) 2_675 . . . ?
O102 Na1 O105 C106 -153.5(6) . . . . ?
O102 Na1 O105 C106 146.3(7) 3_465 . . . ?
C201 O202 C203 C204 -177(2) . . . . ?
O202 C203 C204 O205 -174(2) . . . . ?
C203 C204 O205 C206 -173(3) . . . . ?
C211 O212 C213 C214 -83(6) . . . . ?
O212 C213 C214 O215 108(5) . . . . ?
C213 C214 O215 C216 -179(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.09
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.783
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.094







# start Validation Reply Form
_vrf_PLAT113_bk1014              
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New Space group.        R32 Check 
RESPONSE: A structure solution in space group R32 was attempted but did not 
lead to satisfactory results.
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dimethoxyethane, n-hexane'
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
