# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2

_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H48 N2 P2 Si2'
_chemical_formula_sum            'C44 H48 N2 P2 Si2'
_chemical_formula_weight         722.96

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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  '-P 1'

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

_cell_length_a                   11.3423(7)
_cell_length_b                   19.2758(12)
_cell_length_c                   19.5602(12)
_cell_angle_alpha                100.383(2)
_cell_angle_beta                 104.904(2)
_cell_angle_gamma                90.477(2)
_cell_volume                     4058.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9795
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      27.49

_exptl_crystal_description       column
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1536
_exptl_absorpt_coefficient_mu    0.199
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.543
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            36220
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_av_sigmaI/netI    0.064
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.10
_diffrn_reflns_theta_max         27.55
_reflns_number_total             18335
_reflns_number_gt                14217
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_cell_refinement       'Bruker SAINT version 6.36A (Bruker, 2000)'
_computing_data_reduction        'Bruker SAINT; SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  
'enCIFer(Allen et al., 2004); PLATON (Spek, 2009)'

_refine_special_details          
;  
;

_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)+(0.068P)²+3.834P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   'geom, Me from difmap'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         18335
_refine_ls_number_parameters     913
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0705
_refine_ls_wR_factor_ref         0.164
_refine_ls_wR_factor_gt          0.154
_refine_ls_goodness_of_fit_ref   1.11
_refine_ls_restrained_S_all      1.11
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7020(2) 0.34593(14) 0.25640(14) 0.0149(5) Uani 1 1 d . . .
P1 P 0.73636(6) 0.31050(4) 0.17045(4) 0.01351(14) Uani 1 1 d . . .
C2 C 0.5951(2) 0.26088(14) 0.11554(15) 0.0164(5) Uani 1 1 d . . .
C3 C 0.5355(3) 0.21078(15) 0.13967(16) 0.0192(6) Uani 1 1 d . . .
H3A H 0.5688 0.2008 0.1864 0.023 Uiso 1 1 calc R . .
C4 C 0.4278(3) 0.17504(16) 0.09619(16) 0.0218(6) Uani 1 1 d . . .
H4A H 0.3889 0.1401 0.1128 0.026 Uiso 1 1 calc R . .
C5 C 0.3771(3) 0.19039(16) 0.02863(16) 0.0225(6) Uani 1 1 d . . .
H5A H 0.3030 0.1664 -0.0009 0.027 Uiso 1 1 calc R . .
C6 C 0.4348(3) 0.24092(15) 0.00429(15) 0.0193(6) Uani 1 1 d . . .
H6A H 0.3999 0.2517 -0.0419 0.023 Uiso 1 1 calc R . .
C7 C 0.5440(2) 0.27593(15) 0.04740(15) 0.0185(6) Uani 1 1 d . . .
H7A H 0.5836 0.3102 0.0303 0.022 Uiso 1 1 calc R . .
C8 C 0.8424(2) 0.24112(14) 0.18630(14) 0.0152(5) Uani 1 1 d . . .
C9 C 0.8219(2) 0.18350(15) 0.21681(15) 0.0176(6) Uani 1 1 d . . .
H9A H 0.7529 0.1816 0.2356 0.021 Uiso 1 1 calc R . .
C10 C 0.9008(3) 0.12922(15) 0.21995(16) 0.0208(6) Uani 1 1 d . . .
H10A H 0.8849 0.0900 0.2402 0.025 Uiso 1 1 calc R . .
C11 C 1.0034(3) 0.13159(16) 0.19362(16) 0.0219(6) Uani 1 1 d . . .
H11A H 1.0567 0.0938 0.1951 0.026 Uiso 1 1 calc R . .
C12 C 1.0271(3) 0.18935(16) 0.16526(16) 0.0205(6) Uani 1 1 d . . .
H12A H 1.0980 0.1917 0.1482 0.025 Uiso 1 1 calc R . .
C13 C 0.9476(2) 0.24406(16) 0.16151(15) 0.0181(6) Uani 1 1 d . . .
H13A H 0.9648 0.2836 0.1421 0.022 Uiso 1 1 calc R . .
N1 N 0.7835(2) 0.36739(12) 0.13670(12) 0.0167(5) Uani 1 1 d . . .
Si1 Si 0.82785(7) 0.38550(4) 0.06557(4) 0.01999(17) Uani 1 1 d . . .
C26 C 0.7180(3) 0.44480(18) 0.01976(19) 0.0306(7) Uani 1 1 d . . .
H26A H 0.7126 0.4873 0.0545 0.046 Uiso 1 1 calc R . .
H26B H 0.6372 0.4200 0.0003 0.046 Uiso 1 1 calc R . .
H26C H 0.7464 0.4582 -0.0196 0.046 Uiso 1 1 calc R . .
C27 C 0.9812(3) 0.43304(18) 0.09549(19) 0.0290(7) Uani 1 1 d . . .
H27A H 0.9792 0.4762 0.1303 0.044 Uiso 1 1 calc R . .
H27B H 1.0033 0.4454 0.0537 0.044 Uiso 1 1 calc R . .
H27C H 1.0419 0.4026 0.1182 0.044 Uiso 1 1 calc R . .
C28 C 0.8357(3) 0.30548(17) -0.00346(17) 0.0276(7) Uani 1 1 d . . .
H28A H 0.9050 0.2784 0.0161 0.041 Uiso 1 1 calc R . .
H28B H 0.8465 0.3204 -0.0469 0.041 Uiso 1 1 calc R . .
H28C H 0.7598 0.2759 -0.0156 0.041 Uiso 1 1 calc R . .
P2 P 0.81751(6) 0.34522(4) 0.34105(4) 0.01516(15) Uani 1 1 d . . .
C14 C 0.8148(2) 0.43208(16) 0.39617(16) 0.0212(6) Uani 1 1 d . . .
C15 C 0.8034(3) 0.49390(16) 0.36801(18) 0.0262(7) Uani 1 1 d . . .
H15A H 0.7894 0.4912 0.3176 0.031 Uiso 1 1 calc R . .
C16 C 0.8123(3) 0.55957(18) 0.4131(2) 0.0367(9) Uani 1 1 d . . .
H16A H 0.8052 0.6015 0.3936 0.044 Uiso 1 1 calc R . .
C17 C 0.8316(3) 0.5633(2) 0.4863(2) 0.0449(11) Uani 1 1 d . . .
H17A H 0.8382 0.6080 0.5173 0.054 Uiso 1 1 calc R . .
C18 C 0.8415(3) 0.5026(2) 0.5147(2) 0.0401(10) Uani 1 1 d . . .
H18A H 0.8539 0.5056 0.5651 0.048 Uiso 1 1 calc R . .
C19 C 0.8333(3) 0.4368(2) 0.46980(17) 0.0301(7) Uani 1 1 d . . .
H19A H 0.8403 0.3950 0.4897 0.036 Uiso 1 1 calc R . .
C20 C 0.9653(2) 0.35086(15) 0.32125(14) 0.0158(5) Uani 1 1 d . . .
C21 C 1.0467(3) 0.29939(15) 0.34119(15) 0.0186(6) Uani 1 1 d . . .
H21A H 1.0219 0.2621 0.3612 0.022 Uiso 1 1 calc R . .
C22 C 1.1639(3) 0.30277(17) 0.33177(16) 0.0236(6) Uani 1 1 d . . .
H22A H 1.2193 0.2681 0.3458 0.028 Uiso 1 1 calc R . .
C23 C 1.1998(3) 0.35636(17) 0.30210(16) 0.0235(6) Uani 1 1 d . . .
H23A H 1.2800 0.3585 0.2959 0.028 Uiso 1 1 calc R . .
C24 C 1.1193(3) 0.40708(17) 0.28134(16) 0.0238(6) Uani 1 1 d . . .
H24A H 1.1442 0.4437 0.2605 0.029 Uiso 1 1 calc R . .
C25 C 1.0021(3) 0.40446(16) 0.29094(15) 0.0193(6) Uani 1 1 d . . .
H25A H 0.9471 0.4393 0.2768 0.023 Uiso 1 1 calc R . .
N2 N 0.8006(2) 0.28112(14) 0.37485(13) 0.0217(5) Uani 1 1 d . . .
Si2 Si 0.83235(8) 0.23220(5) 0.43972(5) 0.02414(19) Uani 1 1 d . . .
C29 C 0.8302(4) 0.13713(19) 0.3971(2) 0.0427(9) Uani 1 1 d . . .
H29A H 0.7517 0.1234 0.3614 0.064 Uiso 1 1 calc R . .
H29B H 0.8412 0.1080 0.4342 0.064 Uiso 1 1 calc R . .
H29C H 0.8966 0.1302 0.3733 0.064 Uiso 1 1 calc R . .
C30 C 0.7153(3) 0.2407(2) 0.49216(19) 0.0350(8) Uani 1 1 d . . .
H30A H 0.7126 0.2903 0.5140 0.052 Uiso 1 1 calc R . .
H30B H 0.7369 0.2125 0.5301 0.052 Uiso 1 1 calc R . .
H30C H 0.6350 0.2236 0.4599 0.052 Uiso 1 1 calc R . .
C31 C 0.9860(3) 0.2568(2) 0.50489(19) 0.0376(9) Uani 1 1 d . . .
H31A H 0.9947 0.3081 0.5218 0.056 Uiso 1 1 calc R . .
H31B H 1.0501 0.2420 0.4809 0.056 Uiso 1 1 calc R . .
H31C H 0.9935 0.2332 0.5461 0.056 Uiso 1 1 calc R . .
C32 C 0.5913(2) 0.37242(15) 0.25624(15) 0.0182(6) Uani 1 1 d . . .
C33 C 0.5441(2) 0.39275(16) 0.32177(15) 0.0202(6) Uani 1 1 d . . .
C34 C 0.5410(3) 0.34509(18) 0.36687(16) 0.0243(7) Uani 1 1 d . . .
H34A H 0.5746 0.3003 0.3587 0.029 Uiso 1 1 calc R . .
C35 C 0.4882(3) 0.3634(2) 0.42440(17) 0.0307(8) Uani 1 1 d . . .
H35A H 0.4851 0.3308 0.4550 0.037 Uiso 1 1 calc R . .
C36 C 0.4409(3) 0.4284(2) 0.43687(18) 0.0341(8) Uani 1 1 d . . .
H36A H 0.4065 0.4408 0.4766 0.041 Uiso 1 1 calc R . .
C37 C 0.4430(3) 0.47595(19) 0.39192(19) 0.0327(8) Uani 1 1 d . . .
H37A H 0.4100 0.5208 0.4008 0.039 Uiso 1 1 calc R . .
C38 C 0.4933(3) 0.45813(17) 0.33393(18) 0.0267(7) Uani 1 1 d . . .
H38A H 0.4932 0.4904 0.3025 0.032 Uiso 1 1 calc R . .
C39 C 0.5006(2) 0.38498(15) 0.19022(15) 0.0186(6) Uani 1 1 d . . .
C40 C 0.3838(3) 0.34987(16) 0.17002(16) 0.0222(6) Uani 1 1 d . . .
H40A H 0.3640 0.3185 0.1983 0.027 Uiso 1 1 calc R . .
C41 C 0.2981(3) 0.36102(17) 0.10915(17) 0.0268(7) Uani 1 1 d . . .
H41A H 0.2206 0.3359 0.0946 0.032 Uiso 1 1 calc R . .
C42 C 0.3248(3) 0.40850(17) 0.06939(18) 0.0295(7) Uani 1 1 d . . .
H42A H 0.2653 0.4164 0.0278 0.035 Uiso 1 1 calc R . .
C43 C 0.4383(3) 0.44477(17) 0.09002(18) 0.0278(7) Uani 1 1 d . . .
H43A H 0.4559 0.4781 0.0631 0.033 Uiso 1 1 calc R . .
C44 C 0.5261(3) 0.43251(16) 0.14980(17) 0.0225(6) Uani 1 1 d . . .
H44A H 0.6042 0.4568 0.1632 0.027 Uiso 1 1 calc R . .
C45 C 1.3277(2) 0.86360(14) 0.22726(14) 0.0156(5) Uani 1 1 d . . .
P3 P 1.23599(6) 0.94002(4) 0.21231(4) 0.01417(15) Uani 1 1 d . . .
C46 C 1.0781(2) 0.90738(15) 0.19547(15) 0.0173(6) Uani 1 1 d . . .
C47 C 1.0015(3) 0.95059(16) 0.22700(17) 0.0216(6) Uani 1 1 d . . .
H47A H 1.0337 0.9925 0.2608 0.026 Uiso 1 1 calc R . .
C48 C 0.8760(3) 0.93145(18) 0.20828(19) 0.0287(7) Uani 1 1 d . . .
H48A H 0.8227 0.9607 0.2294 0.034 Uiso 1 1 calc R . .
C49 C 0.8299(3) 0.87063(19) 0.15951(19) 0.0314(8) Uani 1 1 d . . .
H49A H 0.7446 0.8587 0.1464 0.038 Uiso 1 1 calc R . .
C50 C 0.9060(3) 0.82663(18) 0.12918(18) 0.0275(7) Uani 1 1 d . . .
H50A H 0.8736 0.7841 0.0964 0.033 Uiso 1 1 calc R . .
C51 C 1.0308(3) 0.84507(16) 0.14707(16) 0.0218(6) Uani 1 1 d . . .
H51A H 1.0836 0.8152 0.1263 0.026 Uiso 1 1 calc R . .
C52 C 1.2294(2) 0.95398(15) 0.12165(14) 0.0150(5) Uani 1 1 d . . .
C53 C 1.2165(3) 0.89911(16) 0.06212(16) 0.0216(6) Uani 1 1 d . . .
H53A H 1.2251 0.8518 0.0693 0.026 Uiso 1 1 calc R . .
C54 C 1.1913(3) 0.91285(17) -0.00695(16) 0.0258(7) Uani 1 1 d . . .
H54A H 1.1849 0.8751 -0.0466 0.031 Uiso 1 1 calc R . .
C55 C 1.1755(3) 0.98140(17) -0.01860(17) 0.0253(7) Uani 1 1 d . . .
H55A H 1.1559 0.9907 -0.0662 0.030 Uiso 1 1 calc R . .
C56 C 1.1883(3) 1.03611(17) 0.03952(17) 0.0247(6) Uani 1 1 d . . .
H56A H 1.1773 1.0832 0.0318 0.030 Uiso 1 1 calc R . .
C57 C 1.2172(2) 1.02269(16) 0.10939(16) 0.0202(6) Uani 1 1 d . . .
H57A H 1.2288 1.0609 0.1491 0.024 Uiso 1 1 calc R . .
N3 N 1.2695(2) 1.00686(13) 0.27041(13) 0.0194(5) Uani 1 1 d . . .
Si3 Si 1.32210(7) 1.07975(4) 0.33250(4) 0.01866(17) Uani 1 1 d . . .
C70 C 1.4556(3) 1.06429(18) 0.40688(17) 0.0287(7) Uani 1 1 d . . .
H70A H 1.4309 1.0292 0.4318 0.043 Uiso 1 1 calc R . .
H70B H 1.4830 1.1087 0.4411 0.043 Uiso 1 1 calc R . .
H70C H 1.5226 1.0469 0.3865 0.043 Uiso 1 1 calc R . .
C71 C 1.3734(3) 1.15126(16) 0.29129(18) 0.0270(7) Uani 1 1 d . . .
H71A H 1.3030 1.1659 0.2572 0.041 Uiso 1 1 calc R . .
H71B H 1.4342 1.1334 0.2659 0.041 Uiso 1 1 calc R . .
H71C H 1.4097 1.1918 0.3293 0.041 Uiso 1 1 calc R . .
C72 C 1.2002(3) 1.11508(16) 0.37559(16) 0.0243(6) Uani 1 1 d . . .
H72A H 1.1324 1.1288 0.3391 0.036 Uiso 1 1 calc R . .
H72B H 1.2338 1.1564 0.4132 0.036 Uiso 1 1 calc R . .
H72C H 1.1706 1.0785 0.3970 0.036 Uiso 1 1 calc R . .
P4 P 1.28217(6) 0.79937(4) 0.27712(4) 0.01602(15) Uani 1 1 d . . .
C58 C 1.4259(3) 0.78570(16) 0.34044(15) 0.0198(6) Uani 1 1 d . . .
C59 C 1.4489(3) 0.71714(17) 0.35063(17) 0.0255(7) Uani 1 1 d . . .
H59A H 1.3908 0.6796 0.3249 0.031 Uiso 1 1 calc R . .
C60 C 1.5566(3) 0.70293(19) 0.39829(19) 0.0338(8) Uani 1 1 d . . .
H60A H 1.5715 0.6560 0.4053 0.041 Uiso 1 1 calc R . .
C61 C 1.6415(3) 0.7578(2) 0.43535(18) 0.0359(8) Uani 1 1 d . . .
H61A H 1.7150 0.7484 0.4678 0.043 Uiso 1 1 calc R . .
C62 C 1.6197(3) 0.8258(2) 0.42523(18) 0.0342(8) Uani 1 1 d . . .
H62A H 1.6783 0.8632 0.4509 0.041 Uiso 1 1 calc R . .
C63 C 1.5130(3) 0.84023(18) 0.37784(16) 0.0256(7) Uani 1 1 d . . .
H63A H 1.4990 0.8873 0.3708 0.031 Uiso 1 1 calc R . .
C64 C 1.1942(3) 0.84823(15) 0.33439(15) 0.0186(6) Uani 1 1 d . . .
C65 C 1.2432(3) 0.90485(16) 0.39028(17) 0.0248(6) Uani 1 1 d . . .
H65A H 1.3265 0.9203 0.3998 0.030 Uiso 1 1 calc R . .
C66 C 1.1713(3) 0.93882(18) 0.43214(18) 0.0304(7) Uani 1 1 d . . .
H66A H 1.2054 0.9771 0.4704 0.036 Uiso 1 1 calc R . .
C67 C 1.0492(3) 0.91664(18) 0.41784(19) 0.0322(8) Uani 1 1 d . . .
H67A H 0.9994 0.9405 0.4458 0.039 Uiso 1 1 calc R . .
C68 C 1.0002(3) 0.86060(18) 0.36372(18) 0.0279(7) Uani 1 1 d . . .
H68A H 0.9169 0.8453 0.3547 0.033 Uiso 1 1 calc R . .
C69 C 1.0719(3) 0.82591(16) 0.32179(16) 0.0224(6) Uani 1 1 d . . .
H69A H 1.0374 0.7869 0.2844 0.027 Uiso 1 1 calc R . .
N4 N 1.2124(2) 0.73192(13) 0.22947(13) 0.0197(5) Uani 1 1 d . . .
Si4 Si 1.14237(8) 0.65202(4) 0.22182(5) 0.02286(19) Uani 1 1 d . . .
C73 C 1.1192(4) 0.6339(2) 0.3088(2) 0.0418(9) Uani 1 1 d . . .
H73A H 1.1985 0.6363 0.3443 0.063 Uiso 1 1 calc R . .
H73B H 1.0794 0.5867 0.3006 0.063 Uiso 1 1 calc R . .
H73C H 1.0675 0.6693 0.3270 0.063 Uiso 1 1 calc R . .
C74 C 0.9873(3) 0.64563(19) 0.1566(2) 0.0377(9) Uani 1 1 d . . .
H74A H 0.9962 0.6493 0.1088 0.057 Uiso 1 1 calc R . .
H74B H 0.9392 0.6841 0.1730 0.057 Uiso 1 1 calc R . .
H74C H 0.9455 0.6001 0.1539 0.057 Uiso 1 1 calc R . .
C75 C 1.2341(3) 0.58029(17) 0.1877(2) 0.0309(7) Uani 1 1 d . . .
H75A H 1.2444 0.5868 0.1410 0.046 Uiso 1 1 calc R . .
H75B H 1.1916 0.5343 0.1822 0.046 Uiso 1 1 calc R . .
H75C H 1.3145 0.5821 0.2221 0.046 Uiso 1 1 calc R . .
C76 C 1.4320(2) 0.85588(15) 0.20458(15) 0.0166(5) Uani 1 1 d . . .
C77 C 1.5023(3) 0.79092(15) 0.20304(15) 0.0183(6) Uani 1 1 d . . .
C78 C 1.4467(3) 0.72492(15) 0.16686(16) 0.0208(6) Uani 1 1 d . . .
H78A H 1.3613 0.7206 0.1448 0.025 Uiso 1 1 calc R . .
C79 C 1.5150(3) 0.66570(17) 0.16290(18) 0.0272(7) Uani 1 1 d . . .
H79A H 1.4765 0.6211 0.1376 0.033 Uiso 1 1 calc R . .
C80 C 1.6395(3) 0.67153(18) 0.1959(2) 0.0332(8) Uani 1 1 d . . .
H80A H 1.6861 0.6309 0.1935 0.040 Uiso 1 1 calc R . .
C81 C 1.6957(3) 0.73639(17) 0.2323(2) 0.0312(7) Uani 1 1 d . . .
H81A H 1.7807 0.7401 0.2555 0.037 Uiso 1 1 calc R . .
C82 C 1.6288(3) 0.79593(17) 0.23503(17) 0.0249(7) Uani 1 1 d . . .
H82A H 1.6687 0.8406 0.2587 0.030 Uiso 1 1 calc R . .
C83 C 1.4875(2) 0.91390(15) 0.17953(15) 0.0171(6) Uani 1 1 d . . .
C84 C 1.5022(3) 0.90385(16) 0.10946(16) 0.0205(6) Uani 1 1 d . . .
H84A H 1.4769 0.8598 0.0777 0.025 Uiso 1 1 calc R . .
C85 C 1.5535(3) 0.95780(17) 0.08636(17) 0.0236(6) Uani 1 1 d . . .
H85A H 1.5605 0.9511 0.0383 0.028 Uiso 1 1 calc R . .
C86 C 1.5943(3) 1.02126(16) 0.13269(18) 0.0247(7) Uani 1 1 d . . .
H86A H 1.6291 1.0582 0.1165 0.030 Uiso 1 1 calc R . .
C87 C 1.5844(3) 1.03079(16) 0.20283(18) 0.0242(6) Uani 1 1 d . . .
H87A H 1.6150 1.0738 0.2353 0.029 Uiso 1 1 calc R . .
C88 C 1.5300(2) 0.97791(16) 0.22596(16) 0.0202(6) Uani 1 1 d . . .
H88A H 1.5217 0.9854 0.2738 0.024 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
C1 C32 1.359(4) . ?
C1 P2 1.831(3) . ?
C1 P1 1.837(3) . ?
P1 N1 1.535(2) . ?
P1 C8 1.821(3) . ?
P1 C2 1.831(3) . ?
C2 C3 1.389(4) . ?
C2 C7 1.393(4) . ?
C3 C4 1.390(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.385(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.386(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.394(4) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C9 1.396(4) . ?
C8 C13 1.403(4) . ?
C9 C10 1.382(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.392(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.383(4) . ?
C11 H11A 0.9500 . ?
C12 C13 1.393(4) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
N1 Si1 1.686(2) . ?
Si1 C27 1.861(3) . ?
Si1 C26 1.866(3) . ?
Si1 C28 1.877(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
P2 N2 1.535(3) . ?
P2 C20 1.821(3) . ?
P2 C14 1.826(3) . ?
C14 C19 1.387(4) . ?
C14 C15 1.394(5) . ?
C15 C16 1.393(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.379(6) . ?
C16 H16A 0.9500 . ?
C17 C18 1.377(6) . ?
C17 H17A 0.9500 . ?
C18 C19 1.395(5) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C20 C25 1.391(4) . ?
C20 C21 1.400(4) . ?
C21 C22 1.390(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.379(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.387(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.392(4) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
N2 Si2 1.682(3) . ?
Si2 C30 1.866(3) . ?
Si2 C29 1.869(4) . ?
Si2 C31 1.874(3) . ?
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 C39 1.489(4) . ?
C32 C33 1.503(4) . ?
C33 C34 1.389(4) . ?
C33 C38 1.397(4) . ?
C34 C35 1.399(4) . ?
C34 H34A 0.9500 . ?
C35 C36 1.372(5) . ?
C35 H35A 0.9500 . ?
C36 C37 1.384(5) . ?
C36 H36A 0.9500 . ?
C37 C38 1.387(4) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
C39 C44 1.387(4) . ?
C39 C40 1.410(4) . ?
C40 C41 1.381(4) . ?
C40 H40A 0.9500 . ?
C41 C42 1.381(5) . ?
C41 H41A 0.9500 . ?
C42 C43 1.388(5) . ?
C42 H42A 0.9500 . ?
C43 C44 1.385(4) . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9500 . ?
C45 C76 1.367(4) . ?
C45 P3 1.834(3) . ?
C45 P4 1.853(3) . ?
P3 N3 1.529(2) . ?
P3 C46 1.821(3) . ?
P3 C52 1.824(3) . ?
C46 C47 1.389(4) . ?
C46 C51 1.395(4) . ?
C47 C48 1.405(4) . ?
C47 H47A 0.9500 . ?
C48 C49 1.374(5) . ?
C48 H48A 0.9500 . ?
C49 C50 1.382(5) . ?
C49 H49A 0.9500 . ?
C50 C51 1.394(4) . ?
C50 H50A 0.9500 . ?
C51 H51A 0.9500 . ?
C52 C57 1.390(4) . ?
C52 C53 1.401(4) . ?
C53 C54 1.382(4) . ?
C53 H53A 0.9500 . ?
C54 C55 1.386(5) . ?
C54 H54A 0.9500 . ?
C55 C56 1.381(4) . ?
C55 H55A 0.9500 . ?
C56 C57 1.393(4) . ?
C56 H56A 0.9500 . ?
C57 H57A 0.9500 . ?
N3 Si3 1.674(2) . ?
Si3 C72 1.869(3) . ?
Si3 C71 1.875(3) . ?
Si3 C70 1.879(3) . ?
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 . ?
P4 N4 1.534(2) . ?
P4 C64 1.830(3) . ?
P4 C58 1.830(3) . ?
C58 C59 1.389(4) . ?
C58 C63 1.396(4) . ?
C59 C60 1.396(4) . ?
C59 H59A 0.9500 . ?
C60 C61 1.385(5) . ?
C60 H60A 0.9500 . ?
C61 C62 1.376(5) . ?
C61 H61A 0.9500 . ?
C62 C63 1.387(4) . ?
C62 H62A 0.9500 . ?
C63 H63A 0.9500 . ?
C64 C65 1.394(4) . ?
C64 C69 1.395(4) . ?
C65 C66 1.387(4) . ?
C65 H65A 0.9500 . ?
C66 C67 1.388(5) . ?
C66 H66A 0.9500 . ?
C67 C68 1.368(5) . ?
C67 H67A 0.9500 . ?
C68 C69 1.391(4) . ?
C68 H68A 0.9500 . ?
C69 H69A 0.9500 . ?
N4 Si4 1.691(2) . ?
Si4 C75 1.867(3) . ?
Si4 C74 1.877(4) . ?
Si4 C73 1.879(4) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C77 1.490(4) . ?
C76 C83 1.494(4) . ?
C77 C78 1.396(4) . ?
C77 C82 1.405(4) . ?
C78 C79 1.387(4) . ?
C78 H78A 0.9500 . ?
C79 C80 1.388(5) . ?
C79 H79A 0.9500 . ?
C80 C81 1.382(5) . ?
C80 H80A 0.9500 . ?
C81 C82 1.381(4) . ?
C81 H81A 0.9500 . ?
C82 H82A 0.9500 . ?
C83 C88 1.393(4) . ?
C83 C84 1.402(4) . ?
C84 C85 1.385(4) . ?
C84 H84A 0.9500 . ?
C85 C86 1.381(4) . ?
C85 H85A 0.9500 . ?
C86 C87 1.385(5) . ?
C86 H86A 0.9500 . ?
C87 C88 1.387(4) . ?
C87 H87A 0.9500 . ?
C88 H88A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C32 C1 P2 121.0(2) . . ?
C32 C1 P1 119.5(2) . . ?
P2 C1 P1 119.49(15) . . ?
N1 P1 C8 112.98(13) . . ?
N1 P1 C2 115.34(13) . . ?
C8 P1 C2 102.73(12) . . ?
N1 P1 C1 113.35(13) . . ?
C8 P1 C1 107.30(12) . . ?
C2 P1 C1 104.12(12) . . ?
C3 C2 C7 119.0(3) . . ?
C3 C2 P1 122.9(2) . . ?
C7 C2 P1 118.0(2) . . ?
C2 C3 C4 120.7(3) . . ?
C2 C3 H3A 119.6 . . ?
C4 C3 H3A 119.6 . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C4 C5 C6 119.8(3) . . ?
C4 C5 H5A 120.1 . . ?
C6 C5 H5A 120.1 . . ?
C5 C6 C7 120.2(3) . . ?
C5 C6 H6A 119.9 . . ?
C7 C6 H6A 119.9 . . ?
C2 C7 C6 120.2(3) . . ?
C2 C7 H7A 119.9 . . ?
C6 C7 H7A 119.9 . . ?
C9 C8 C13 118.5(3) . . ?
C9 C8 P1 124.4(2) . . ?
C13 C8 P1 116.9(2) . . ?
C10 C9 C8 120.8(3) . . ?
C10 C9 H9A 119.6 . . ?
C8 C9 H9A 119.6 . . ?
C9 C10 C11 120.4(3) . . ?
C9 C10 H10A 119.8 . . ?
C11 C10 H10A 119.8 . . ?
C12 C11 C10 119.5(3) . . ?
C12 C11 H11A 120.2 . . ?
C10 C11 H11A 120.2 . . ?
C11 C12 C13 120.4(3) . . ?
C11 C12 H12A 119.8 . . ?
C13 C12 H12A 119.8 . . ?
C12 C13 C8 120.3(3) . . ?
C12 C13 H13A 119.8 . . ?
C8 C13 H13A 119.8 . . ?
P1 N1 Si1 146.45(16) . . ?
N1 Si1 C27 110.74(14) . . ?
N1 Si1 C26 109.12(14) . . ?
C27 Si1 C26 107.36(16) . . ?
N1 Si1 C28 114.18(14) . . ?
C27 Si1 C28 107.50(15) . . ?
C26 Si1 C28 107.69(16) . . ?
Si1 C26 H26A 109.5 . . ?
Si1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si1 C28 H28A 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N2 P2 C20 113.14(13) . . ?
N2 P2 C14 116.44(14) . . ?
C20 P2 C14 101.85(13) . . ?
N2 P2 C1 113.10(13) . . ?
C20 P2 C1 106.31(12) . . ?
C14 P2 C1 104.83(13) . . ?
C19 C14 C15 119.0(3) . . ?
C19 C14 P2 118.2(3) . . ?
C15 C14 P2 122.7(2) . . ?
C16 C15 C14 120.6(3) . . ?
C16 C15 H15A 119.7 . . ?
C14 C15 H15A 119.7 . . ?
C17 C16 C15 119.6(4) . . ?
C17 C16 H16A 120.2 . . ?
C15 C16 H16A 120.2 . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17A 119.8 . . ?
C16 C17 H17A 119.8 . . ?
C17 C18 C19 120.3(4) . . ?
C17 C18 H18A 119.9 . . ?
C19 C18 H18A 119.9 . . ?
C14 C19 C18 120.1(4) . . ?
C14 C19 H19A 119.9 . . ?
C18 C19 H19A 119.9 . . ?
C25 C20 C21 119.4(2) . . ?
C25 C20 P2 123.8(2) . . ?
C21 C20 P2 116.8(2) . . ?
C22 C21 C20 120.1(3) . . ?
C22 C21 H21A 120.0 . . ?
C20 C21 H21A 120.0 . . ?
C23 C22 C21 120.2(3) . . ?
C23 C22 H22A 119.9 . . ?
C21 C22 H22A 119.9 . . ?
C22 C23 C24 120.2(3) . . ?
C22 C23 H23A 119.9 . . ?
C24 C23 H23A 119.9 . . ?
C23 C24 C25 120.1(3) . . ?
C23 C24 H24A 119.9 . . ?
C25 C24 H24A 119.9 . . ?
C20 C25 C24 120.1(3) . . ?
C20 C25 H25A 120.0 . . ?
C24 C25 H25A 120.0 . . ?
P2 N2 Si2 154.60(18) . . ?
N2 Si2 C30 111.16(15) . . ?
N2 Si2 C29 109.10(15) . . ?
C30 Si2 C29 107.63(18) . . ?
N2 Si2 C31 112.99(15) . . ?
C30 Si2 C31 107.89(17) . . ?
C29 Si2 C31 107.89(19) . . ?
Si2 C29 H29A 109.5 . . ?
Si2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si2 C30 H30A 109.5 . . ?
Si2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si2 C31 H31A 109.5 . . ?
Si2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C1 C32 C39 123.8(3) . . ?
C1 C32 C33 125.0(3) . . ?
C39 C32 C33 111.2(2) . . ?
C34 C33 C38 119.7(3) . . ?
C34 C33 C32 120.8(3) . . ?
C38 C33 C32 119.4(3) . . ?
C33 C34 C35 119.6(3) . . ?
C33 C34 H34A 120.2 . . ?
C35 C34 H34A 120.2 . . ?
C36 C35 C34 120.3(3) . . ?
C36 C35 H35A 119.8 . . ?
C34 C35 H35A 119.8 . . ?
C35 C36 C37 120.3(3) . . ?
C35 C36 H36A 119.8 . . ?
C37 C36 H36A 119.8 . . ?
C36 C37 C38 120.0(3) . . ?
C36 C37 H37A 120.0 . . ?
C38 C37 H37A 120.0 . . ?
C37 C38 C33 120.0(3) . . ?
C37 C38 H38A 120.0 . . ?
C33 C38 H38A 120.0 . . ?
C44 C39 C40 119.1(3) . . ?
C44 C39 C32 121.8(3) . . ?
C40 C39 C32 119.1(3) . . ?
C41 C40 C39 120.0(3) . . ?
C41 C40 H40A 120.0 . . ?
C39 C40 H40A 120.0 . . ?
C42 C41 C40 120.2(3) . . ?
C42 C41 H41A 119.9 . . ?
C40 C41 H41A 119.9 . . ?
C41 C42 C43 120.1(3) . . ?
C41 C42 H42A 119.9 . . ?
C43 C42 H42A 119.9 . . ?
C44 C43 C42 120.1(3) . . ?
C44 C43 H43A 119.9 . . ?
C42 C43 H43A 119.9 . . ?
C43 C44 C39 120.4(3) . . ?
C43 C44 H44A 119.8 . . ?
C39 C44 H44A 119.8 . . ?
C76 C45 P3 120.1(2) . . ?
C76 C45 P4 120.3(2) . . ?
P3 C45 P4 119.59(14) . . ?
N3 P3 C46 112.92(13) . . ?
N3 P3 C52 114.24(13) . . ?
C46 P3 C52 97.89(12) . . ?
N3 P3 C45 117.05(13) . . ?
C46 P3 C45 105.30(13) . . ?
C52 P3 C45 107.41(12) . . ?
C47 C46 C51 120.2(3) . . ?
C47 C46 P3 117.4(2) . . ?
C51 C46 P3 122.0(2) . . ?
C46 C47 C48 119.2(3) . . ?
C46 C47 H47A 120.4 . . ?
C48 C47 H47A 120.4 . . ?
C49 C48 C47 120.2(3) . . ?
C49 C48 H48A 119.9 . . ?
C47 C48 H48A 119.9 . . ?
C48 C49 C50 120.9(3) . . ?
C48 C49 H49A 119.6 . . ?
C50 C49 H49A 119.6 . . ?
C49 C50 C51 119.5(3) . . ?
C49 C50 H50A 120.2 . . ?
C51 C50 H50A 120.2 . . ?
C50 C51 C46 120.0(3) . . ?
C50 C51 H51A 120.0 . . ?
C46 C51 H51A 120.0 . . ?
C57 C52 C53 118.2(3) . . ?
C57 C52 P3 117.2(2) . . ?
C53 C52 P3 123.8(2) . . ?
C54 C53 C52 120.9(3) . . ?
C54 C53 H53A 119.5 . . ?
C52 C53 H53A 119.5 . . ?
C53 C54 C55 120.3(3) . . ?
C53 C54 H54A 119.9 . . ?
C55 C54 H54A 119.9 . . ?
C56 C55 C54 119.5(3) . . ?
C56 C55 H55A 120.3 . . ?
C54 C55 H55A 120.3 . . ?
C55 C56 C57 120.4(3) . . ?
C55 C56 H56A 119.8 . . ?
C57 C56 H56A 119.8 . . ?
C52 C57 C56 120.7(3) . . ?
C52 C57 H57A 119.7 . . ?
C56 C57 H57A 119.7 . . ?
P3 N3 Si3 173.52(17) . . ?
N3 Si3 C72 110.77(13) . . ?
N3 Si3 C71 111.19(14) . . ?
C72 Si3 C71 107.53(14) . . ?
N3 Si3 C70 113.13(14) . . ?
C72 Si3 C70 107.00(14) . . ?
C71 Si3 C70 106.95(15) . . ?
Si3 C70 H70A 109.5 . . ?
Si3 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
Si3 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
Si3 C71 H71A 109.5 . . ?
Si3 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
Si3 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
Si3 C72 H72A 109.5 . . ?
Si3 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
Si3 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N4 P4 C64 112.49(13) . . ?
N4 P4 C58 115.27(14) . . ?
C64 P4 C58 104.03(13) . . ?
N4 P4 C45 114.78(13) . . ?
C64 P4 C45 105.73(13) . . ?
C58 P4 C45 103.40(13) . . ?
C59 C58 C63 119.0(3) . . ?
C59 C58 P4 117.6(2) . . ?
C63 C58 P4 123.4(2) . . ?
C58 C59 C60 120.6(3) . . ?
C58 C59 H59A 119.7 . . ?
C60 C59 H59A 119.7 . . ?
C61 C60 C59 119.6(3) . . ?
C61 C60 H60A 120.2 . . ?
C59 C60 H60A 120.2 . . ?
C62 C61 C60 120.2(3) . . ?
C62 C61 H61A 119.9 . . ?
C60 C61 H61A 119.9 . . ?
C61 C62 C63 120.5(3) . . ?
C61 C62 H62A 119.8 . . ?
C63 C62 H62A 119.8 . . ?
C62 C63 C58 120.1(3) . . ?
C62 C63 H63A 119.9 . . ?
C58 C63 H63A 119.9 . . ?
C65 C64 C69 118.8(3) . . ?
C65 C64 P4 123.8(2) . . ?
C69 C64 P4 117.4(2) . . ?
C66 C65 C64 120.6(3) . . ?
C66 C65 H65A 119.7 . . ?
C64 C65 H65A 119.7 . . ?
C65 C66 C67 119.7(3) . . ?
C65 C66 H66A 120.1 . . ?
C67 C66 H66A 120.1 . . ?
C68 C67 C66 120.3(3) . . ?
C68 C67 H67A 119.8 . . ?
C66 C67 H67A 119.8 . . ?
C67 C68 C69 120.3(3) . . ?
C67 C68 H68A 119.8 . . ?
C69 C68 H68A 119.8 . . ?
C68 C69 C64 120.2(3) . . ?
C68 C69 H69A 119.9 . . ?
C64 C69 H69A 119.9 . . ?
P4 N4 Si4 149.60(17) . . ?
N4 Si4 C75 110.17(14) . . ?
N4 Si4 C74 109.66(15) . . ?
C75 Si4 C74 108.66(16) . . ?
N4 Si4 C73 113.88(15) . . ?
C75 Si4 C73 107.32(17) . . ?
C74 Si4 C73 106.97(19) . . ?
Si4 C73 H73A 109.5 . . ?
Si4 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
Si4 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
Si4 C74 H74A 109.5 . . ?
Si4 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
Si4 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
Si4 C75 H75A 109.5 . . ?
Si4 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
Si4 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C45 C76 C77 124.6(3) . . ?
C45 C76 C83 122.0(2) . . ?
C77 C76 C83 113.4(2) . . ?
C78 C77 C82 118.5(3) . . ?
C78 C77 C76 121.5(3) . . ?
C82 C77 C76 119.9(3) . . ?
C79 C78 C77 120.6(3) . . ?
C79 C78 H78A 119.7 . . ?
C77 C78 H78A 119.7 . . ?
C78 C79 C80 120.0(3) . . ?
C78 C79 H79A 120.0 . . ?
C80 C79 H79A 120.0 . . ?
C81 C80 C79 120.1(3) . . ?
C81 C80 H80A 120.0 . . ?
C79 C80 H80A 120.0 . . ?
C82 C81 C80 120.3(3) . . ?
C82 C81 H81A 119.9 . . ?
C80 C81 H81A 119.9 . . ?
C81 C82 C77 120.5(3) . . ?
C81 C82 H82A 119.8 . . ?
C77 C82 H82A 119.8 . . ?
C88 C83 C84 118.7(3) . . ?
C88 C83 C76 120.8(3) . . ?
C84 C83 C76 120.4(3) . . ?
C85 C84 C83 120.3(3) . . ?
C85 C84 H84A 119.9 . . ?
C83 C84 H84A 119.9 . . ?
C86 C85 C84 120.5(3) . . ?
C86 C85 H85A 119.8 . . ?
C84 C85 H85A 119.8 . . ?
C85 C86 C87 119.7(3) . . ?
C85 C86 H86A 120.2 . . ?
C87 C86 H86A 120.2 . . ?
C86 C87 C88 120.4(3) . . ?
C86 C87 H87A 119.8 . . ?
C88 C87 H87A 119.8 . . ?
C87 C88 C83 120.5(3) . . ?
C87 C88 H88A 119.8 . . ?
C83 C88 H88A 119.8 . . ?

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
C32 C1 P1 N1 84.6(2) . . . . ?
P2 C1 P1 N1 -95.24(18) . . . . ?
C32 C1 P1 C8 -149.9(2) . . . . ?
P2 C1 P1 C8 30.21(19) . . . . ?
C32 C1 P1 C2 -41.5(3) . . . . ?
P2 C1 P1 C2 138.65(16) . . . . ?
N1 P1 C2 C3 -175.7(2) . . . . ?
C8 P1 C2 C3 60.9(3) . . . . ?
C1 P1 C2 C3 -50.9(3) . . . . ?
N1 P1 C2 C7 2.4(3) . . . . ?
C8 P1 C2 C7 -121.0(2) . . . . ?
C1 P1 C2 C7 127.2(2) . . . . ?
C7 C2 C3 C4 1.2(4) . . . . ?
P1 C2 C3 C4 179.3(2) . . . . ?
C2 C3 C4 C5 -1.5(4) . . . . ?
C3 C4 C5 C6 0.7(4) . . . . ?
C4 C5 C6 C7 0.4(4) . . . . ?
C3 C2 C7 C6 -0.2(4) . . . . ?
P1 C2 C7 C6 -178.3(2) . . . . ?
C5 C6 C7 C2 -0.7(4) . . . . ?
N1 P1 C8 C9 179.6(2) . . . . ?
C2 P1 C8 C9 -55.5(3) . . . . ?
C1 P1 C8 C9 53.9(3) . . . . ?
N1 P1 C8 C13 -4.8(3) . . . . ?
C2 P1 C8 C13 120.1(2) . . . . ?
C1 P1 C8 C13 -130.5(2) . . . . ?
C13 C8 C9 C10 -2.5(4) . . . . ?
P1 C8 C9 C10 173.0(2) . . . . ?
C8 C9 C10 C11 0.9(4) . . . . ?
C9 C10 C11 C12 1.1(4) . . . . ?
C10 C11 C12 C13 -1.5(4) . . . . ?
C11 C12 C13 C8 -0.2(4) . . . . ?
C9 C8 C13 C12 2.1(4) . . . . ?
P1 C8 C13 C12 -173.7(2) . . . . ?
C8 P1 N1 Si1 61.6(3) . . . . ?
C2 P1 N1 Si1 -56.2(3) . . . . ?
C1 P1 N1 Si1 -176.1(3) . . . . ?
P1 N1 Si1 C27 -127.2(3) . . . . ?
P1 N1 Si1 C26 114.8(3) . . . . ?
P1 N1 Si1 C28 -5.7(3) . . . . ?
C32 C1 P2 N2 84.1(3) . . . . ?
P1 C1 P2 N2 -96.05(18) . . . . ?
C32 C1 P2 C20 -151.2(2) . . . . ?
P1 C1 P2 C20 28.7(2) . . . . ?
C32 C1 P2 C14 -43.8(3) . . . . ?
P1 C1 P2 C14 136.08(16) . . . . ?
N2 P2 C14 C19 18.3(3) . . . . ?
C20 P2 C14 C19 -105.3(2) . . . . ?
C1 P2 C14 C19 144.1(2) . . . . ?
N2 P2 C14 C15 -166.3(2) . . . . ?
C20 P2 C14 C15 70.2(3) . . . . ?
C1 P2 C14 C15 -40.5(3) . . . . ?
C19 C14 C15 C16 1.0(4) . . . . ?
P2 C14 C15 C16 -174.4(2) . . . . ?
C14 C15 C16 C17 -0.5(5) . . . . ?
C15 C16 C17 C18 -0.3(5) . . . . ?
C16 C17 C18 C19 0.7(5) . . . . ?
C15 C14 C19 C18 -0.7(4) . . . . ?
P2 C14 C19 C18 175.0(2) . . . . ?
C17 C18 C19 C14 -0.2(5) . . . . ?
N2 P2 C20 C25 -179.6(2) . . . . ?
C14 P2 C20 C25 -53.8(3) . . . . ?
C1 P2 C20 C25 55.7(3) . . . . ?
N2 P2 C20 C21 -2.5(3) . . . . ?
C14 P2 C20 C21 123.2(2) . . . . ?
C1 P2 C20 C21 -127.2(2) . . . . ?
C25 C20 C21 C22 1.1(4) . . . . ?
P2 C20 C21 C22 -176.1(2) . . . . ?
C20 C21 C22 C23 -0.7(4) . . . . ?
C21 C22 C23 C24 -0.1(4) . . . . ?
C22 C23 C24 C25 0.6(4) . . . . ?
C21 C20 C25 C24 -0.7(4) . . . . ?
P2 C20 C25 C24 176.3(2) . . . . ?
C23 C24 C25 C20 -0.1(4) . . . . ?
C20 P2 N2 Si2 65.1(4) . . . . ?
C14 P2 N2 Si2 -52.4(4) . . . . ?
C1 P2 N2 Si2 -174.0(4) . . . . ?
P2 N2 Si2 C30 103.6(4) . . . . ?
P2 N2 Si2 C29 -137.8(4) . . . . ?
P2 N2 Si2 C31 -17.8(5) . . . . ?
P2 C1 C32 C39 170.2(2) . . . . ?
P1 C1 C32 C39 -9.7(4) . . . . ?
P2 C1 C32 C33 -9.9(4) . . . . ?
P1 C1 C32 C33 170.3(2) . . . . ?
C1 C32 C33 C34 -53.6(4) . . . . ?
C39 C32 C33 C34 126.3(3) . . . . ?
C1 C32 C33 C38 131.8(3) . . . . ?
C39 C32 C33 C38 -48.3(3) . . . . ?
C38 C33 C34 C35 -0.6(4) . . . . ?
C32 C33 C34 C35 -175.2(3) . . . . ?
C33 C34 C35 C36 -0.8(4) . . . . ?
C34 C35 C36 C37 1.1(5) . . . . ?
C35 C36 C37 C38 -0.1(5) . . . . ?
C36 C37 C38 C33 -1.3(5) . . . . ?
C34 C33 C38 C37 1.7(4) . . . . ?
C32 C33 C38 C37 176.3(3) . . . . ?
C1 C32 C39 C44 -62.3(4) . . . . ?
C33 C32 C39 C44 117.8(3) . . . . ?
C1 C32 C39 C40 120.5(3) . . . . ?
C33 C32 C39 C40 -59.4(3) . . . . ?
C44 C39 C40 C41 2.4(4) . . . . ?
C32 C39 C40 C41 179.7(3) . . . . ?
C39 C40 C41 C42 -2.4(4) . . . . ?
C40 C41 C42 C43 0.6(5) . . . . ?
C41 C42 C43 C44 1.2(5) . . . . ?
C42 C43 C44 C39 -1.2(5) . . . . ?
C40 C39 C44 C43 -0.6(4) . . . . ?
C32 C39 C44 C43 -177.8(3) . . . . ?
C76 C45 P3 N3 -88.2(3) . . . . ?
P4 C45 P3 N3 88.82(18) . . . . ?
C76 C45 P3 C46 145.4(2) . . . . ?
P4 C45 P3 C46 -37.56(19) . . . . ?
C76 C45 P3 C52 41.8(3) . . . . ?
P4 C45 P3 C52 -141.15(15) . . . . ?
N3 P3 C46 C47 9.8(3) . . . . ?
C52 P3 C46 C47 -110.8(2) . . . . ?
C45 P3 C46 C47 138.7(2) . . . . ?
N3 P3 C46 C51 -176.8(2) . . . . ?
C52 P3 C46 C51 62.7(3) . . . . ?
C45 P3 C46 C51 -47.9(3) . . . . ?
C51 C46 C47 C48 -1.4(4) . . . . ?
P3 C46 C47 C48 172.2(2) . . . . ?
C46 C47 C48 C49 0.1(5) . . . . ?
C47 C48 C49 C50 1.3(5) . . . . ?
C48 C49 C50 C51 -1.5(5) . . . . ?
C49 C50 C51 C46 0.3(5) . . . . ?
C47 C46 C51 C50 1.2(4) . . . . ?
P3 C46 C51 C50 -172.1(2) . . . . ?
N3 P3 C52 C57 -19.3(3) . . . . ?
C46 P3 C52 C57 100.3(2) . . . . ?
C45 P3 C52 C57 -150.9(2) . . . . ?
N3 P3 C52 C53 171.2(2) . . . . ?
C46 P3 C52 C53 -69.2(2) . . . . ?
C45 P3 C52 C53 39.6(3) . . . . ?
C57 C52 C53 C54 -0.5(4) . . . . ?
P3 C52 C53 C54 168.9(2) . . . . ?
C52 C53 C54 C55 -1.6(4) . . . . ?
C53 C54 C55 C56 1.8(5) . . . . ?
C54 C55 C56 C57 0.2(4) . . . . ?
C53 C52 C57 C56 2.4(4) . . . . ?
P3 C52 C57 C56 -167.7(2) . . . . ?
C55 C56 C57 C52 -2.3(4) . . . . ?
C76 C45 P4 N4 -83.4(2) . . . . ?
P3 C45 P4 N4 99.55(18) . . . . ?
C76 C45 P4 C64 152.0(2) . . . . ?
P3 C45 P4 C64 -25.03(19) . . . . ?
C76 C45 P4 C58 43.0(3) . . . . ?
P3 C45 P4 C58 -134.06(16) . . . . ?
N4 P4 C58 C59 -12.1(3) . . . . ?
C64 P4 C58 C59 111.5(2) . . . . ?
C45 P4 C58 C59 -138.2(2) . . . . ?
N4 P4 C58 C63 167.1(2) . . . . ?
C64 P4 C58 C63 -69.2(3) . . . . ?
C45 P4 C58 C63 41.0(3) . . . . ?
C63 C58 C59 C60 0.9(5) . . . . ?
P4 C58 C59 C60 -179.8(2) . . . . ?
C58 C59 C60 C61 -0.4(5) . . . . ?
C59 C60 C61 C62 0.0(5) . . . . ?
C60 C61 C62 C63 -0.1(5) . . . . ?
C61 C62 C63 C58 0.6(5) . . . . ?
C59 C58 C63 C62 -1.0(5) . . . . ?
P4 C58 C63 C62 179.8(2) . . . . ?
N4 P4 C64 C65 169.6(2) . . . . ?
C58 P4 C64 C65 44.2(3) . . . . ?
C45 P4 C64 C65 -64.4(3) . . . . ?
N4 P4 C64 C69 -8.9(3) . . . . ?
C58 P4 C64 C69 -134.4(2) . . . . ?
C45 P4 C64 C69 117.1(2) . . . . ?
C69 C64 C65 C66 -0.6(5) . . . . ?
P4 C64 C65 C66 -179.1(2) . . . . ?
C64 C65 C66 C67 -0.6(5) . . . . ?
C65 C66 C67 C68 1.4(5) . . . . ?
C66 C67 C68 C69 -0.9(5) . . . . ?
C67 C68 C69 C64 -0.3(5) . . . . ?
C65 C64 C69 C68 1.1(4) . . . . ?
P4 C64 C69 C68 179.7(2) . . . . ?
C64 P4 N4 Si4 -60.4(4) . . . . ?
C58 P4 N4 Si4 58.7(4) . . . . ?
C45 P4 N4 Si4 178.7(3) . . . . ?
P4 N4 Si4 C75 -110.2(3) . . . . ?
P4 N4 Si4 C74 130.2(3) . . . . ?
P4 N4 Si4 C73 10.4(4) . . . . ?
P3 C45 C76 C77 -169.7(2) . . . . ?
P4 C45 C76 C77 13.3(4) . . . . ?
P3 C45 C76 C83 11.2(4) . . . . ?
P4 C45 C76 C83 -165.8(2) . . . . ?
C45 C76 C77 C78 54.7(4) . . . . ?
C83 C76 C77 C78 -126.2(3) . . . . ?
C45 C76 C77 C82 -128.9(3) . . . . ?
C83 C76 C77 C82 50.2(4) . . . . ?
C82 C77 C78 C79 0.2(4) . . . . ?
C76 C77 C78 C79 176.7(3) . . . . ?
C77 C78 C79 C80 0.9(5) . . . . ?
C78 C79 C80 C81 -0.5(5) . . . . ?
C79 C80 C81 C82 -1.0(5) . . . . ?
C80 C81 C82 C77 2.2(5) . . . . ?
C78 C77 C82 C81 -1.7(5) . . . . ?
C76 C77 C82 C81 -178.2(3) . . . . ?
C45 C76 C83 C88 62.3(4) . . . . ?
C77 C76 C83 C88 -116.9(3) . . . . ?
C45 C76 C83 C84 -120.2(3) . . . . ?
C77 C76 C83 C84 60.6(3) . . . . ?
C88 C83 C84 C85 -2.6(4) . . . . ?
C76 C83 C84 C85 179.8(3) . . . . ?
C83 C84 C85 C86 2.1(4) . . . . ?
C84 C85 C86 C87 0.3(4) . . . . ?
C85 C86 C87 C88 -2.1(4) . . . . ?
C86 C87 C88 C83 1.6(4) . . . . ?
C84 C83 C88 C87 0.8(4) . . . . ?
C76 C83 C88 C87 178.3(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        27.55
_diffrn_measured_fraction_theta_full 0.979

_refine_diff_density_max         1.19
_refine_diff_density_min         -0.50
_refine_diff_density_rms         0.08
_database_code_depnum_ccdc_archive 'CCDC 993178'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_3

_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H104 Cl4 N4 O2 P4 Si4 U2, 2 C7 H8'
_chemical_formula_sum            'C98 H120 Cl4 N4 O2 P4 Si4 U2'
_chemical_formula_weight         2240.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 '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

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

_cell_length_a                   12.6232(3)
_cell_length_b                   14.1448(3)
_cell_length_c                   14.8645(3)
_cell_angle_alpha                104.9723(18)
_cell_angle_beta                 91.5936(17)
_cell_angle_gamma                106.7706(17)
_cell_volume                     2439.86(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    15978
_cell_measurement_theta_min      3.39
_cell_measurement_theta_max      74.3

_exptl_crystal_description       Plate
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1120
_exptl_absorpt_coefficient_mu    11.744
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.27
_exptl_absorpt_correction_T_max  0.77
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3613
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            16881
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.40
_diffrn_reflns_theta_max         67.50
_reflns_number_total             8769
_reflns_number_gt                8413
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  
'enCIFer (Allen et al., 2004); PLATON (Spek, 2009)'

_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)+(0.0256P)²+11.1868P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   'geom, Me from difmap'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8769
_refine_ls_number_parameters     542
_refine_ls_number_restraints     453
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0252
_refine_ls_wR_factor_ref         0.0702
_refine_ls_wR_factor_gt          0.0605
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_restrained_S_all      1.128
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.578667(11) 0.668749(10) 0.587237(9) 0.01226(5) Uani 1 1 d U . .
Cl1 Cl 0.59818(8) 0.51481(7) 0.42758(7) 0.01690(19) Uani 1 1 d U . .
Cl2 Cl 0.44840(9) 0.71881(8) 0.47960(8) 0.0228(2) Uani 1 1 d U . .
N1 N 0.7416(3) 0.7690(3) 0.5321(2) 0.0142(7) Uani 1 1 d U . .
N2 N 0.4816(3) 0.7335(3) 0.7159(2) 0.0163(7) Uani 1 1 d U . .
P1 P 0.77765(8) 0.86071(8) 0.62916(7) 0.0131(2) Uani 1 1 d U . .
P2 P 0.58590(9) 0.83461(8) 0.76424(7) 0.0152(2) Uani 1 1 d U . .
Si1 Si 0.78825(10) 0.76453(9) 0.42249(8) 0.0160(2) Uani 1 1 d U . .
Si2 Si 0.35158(10) 0.69133(9) 0.75371(9) 0.0200(2) Uani 1 1 d U . .
O1 O 0.6748(3) 0.5822(2) 0.6696(2) 0.0202(6) Uani 1 1 d U . .
C1 C 0.6893(4) 0.8156(3) 0.7011(3) 0.0157(8) Uani 1 1 d U . .
C2 C 0.7707(4) 0.9820(3) 0.6126(3) 0.0155(8) Uani 1 1 d U . .
C3 C 0.6782(4) 0.9797(3) 0.5570(3) 0.0185(9) Uani 1 1 d U . .
H3A H 0.6230 0.9161 0.5280 0.022 Uiso 1 1 calc R . .
C4 C 0.6667(4) 1.0709(4) 0.5441(3) 0.0218(9) Uani 1 1 d U . .
H4A H 0.6036 1.0695 0.5068 0.026 Uiso 1 1 calc R . .
C5 C 0.7482(4) 1.1638(3) 0.5863(4) 0.0239(9) Uani 1 1 d U . .
H5A H 0.7409 1.2257 0.5770 0.029 Uiso 1 1 calc R . .
C6 C 0.8396(4) 1.1668(4) 0.6414(4) 0.0261(10) Uani 1 1 d U . .
H6A H 0.8950 1.2305 0.6699 0.031 Uiso 1 1 calc R . .
C7 C 0.8505(4) 1.0754(4) 0.6554(3) 0.0217(9) Uani 1 1 d U . .
H7A H 0.9127 1.0775 0.6942 0.026 Uiso 1 1 calc R . .
C8 C 0.9218(4) 0.8881(3) 0.6759(3) 0.0177(8) Uani 1 1 d U . .
C9 C 1.0007(4) 0.8604(4) 0.6209(3) 0.0222(9) Uani 1 1 d U . .
H9A H 0.9798 0.8251 0.5563 0.027 Uiso 1 1 calc R . .
C10 C 1.1106(4) 0.8838(4) 0.6593(4) 0.0298(10) Uani 1 1 d U . .
H10A H 1.1636 0.8634 0.6210 0.036 Uiso 1 1 calc R . .
C11 C 1.1420(4) 0.9356(4) 0.7513(4) 0.0338(11) Uani 1 1 d U . .
H11A H 1.2171 0.9522 0.7768 0.041 Uiso 1 1 calc R . .
C12 C 1.0657(5) 0.9639(5) 0.8075(4) 0.0376(12) Uani 1 1 d U . .
H12A H 1.0878 1.0002 0.8717 0.045 Uiso 1 1 calc R . .
C13 C 0.9547(4) 0.9392(4) 0.7698(4) 0.0314(11) Uani 1 1 d U . .
H13A H 0.9016 0.9577 0.8091 0.038 Uiso 1 1 calc R . .
C14 C 0.6160(4) 0.8415(4) 0.8868(3) 0.0206(9) Uani 1 1 d U . .
C15 C 0.6562(5) 0.7654(4) 0.9037(4) 0.0319(11) Uani 1 1 d U . .
H15A H 0.6736 0.7183 0.8527 0.038 Uiso 1 1 calc R . .
C16 C 0.6714(5) 0.7569(5) 0.9937(4) 0.0369(12) Uani 1 1 d U . .
H16A H 0.6971 0.7033 1.0039 0.044 Uiso 1 1 calc R . .
C17 C 0.6490(5) 0.8272(4) 1.0681(3) 0.0330(11) Uani 1 1 d U . .
H17A H 0.6608 0.8230 1.1301 0.040 Uiso 1 1 calc R . .
C18 C 0.6091(4) 0.9042(4) 1.0526(3) 0.0268(10) Uani 1 1 d U . .
H18A H 0.5924 0.9516 1.1040 0.032 Uiso 1 1 calc R . .
C19 C 0.5937(4) 0.9121(4) 0.9628(3) 0.0244(10) Uani 1 1 d U . .
H19A H 0.5678 0.9657 0.9527 0.029 Uiso 1 1 calc R . .
C20 C 0.5581(4) 0.9535(3) 0.7638(3) 0.0181(8) Uani 1 1 d U . .
C21 C 0.4645(4) 0.9522(4) 0.7089(3) 0.0197(9) Uani 1 1 d U . .
H21A H 0.4108 0.8886 0.6769 0.024 Uiso 1 1 calc R . .
C22 C 0.4509(4) 1.0435(4) 0.7016(3) 0.0227(9) Uani 1 1 d U . .
H22A H 0.3868 1.0424 0.6657 0.027 Uiso 1 1 calc R . .
C23 C 0.5302(4) 1.1376(4) 0.7463(3) 0.0239(9) Uani 1 1 d U . .
H23A H 0.5205 1.2000 0.7404 0.029 Uiso 1 1 calc R . .
C24 C 0.6233(4) 1.1391(4) 0.7995(3) 0.0239(9) Uani 1 1 d U . .
H24A H 0.6776 1.2028 0.8300 0.029 Uiso 1 1 calc R . .
C25 C 0.6373(4) 1.0479(4) 0.8081(3) 0.0233(9) Uani 1 1 d U . .
H25A H 0.7013 1.0496 0.8445 0.028 Uiso 1 1 calc R . .
C26 C 0.8652(4) 0.6671(4) 0.3893(3) 0.0229(9) Uani 1 1 d U . .
H26A H 0.8166 0.5994 0.3902 0.034 Uiso 1 1 calc R . .
H26B H 0.9316 0.6871 0.4341 0.034 Uiso 1 1 calc R . .
H26C H 0.8876 0.6639 0.3262 0.034 Uiso 1 1 calc R . .
C27 C 0.8800(4) 0.8919(4) 0.4150(3) 0.0240(10) Uani 1 1 d U . .
H27A H 0.8402 0.9431 0.4314 0.036 Uiso 1 1 calc R . .
H27B H 0.9002 0.8858 0.3510 0.036 Uiso 1 1 calc R . .
H27C H 0.9477 0.9136 0.4587 0.036 Uiso 1 1 calc R . .
C28 C 0.6690(4) 0.7295(4) 0.3308(3) 0.0239(10) Uani 1 1 d U . .
H28A H 0.6205 0.6600 0.3260 0.036 Uiso 1 1 calc R . .
H28B H 0.6972 0.7317 0.2704 0.036 Uiso 1 1 calc R . .
H28C H 0.6265 0.7784 0.3478 0.036 Uiso 1 1 calc R . .
C29 C 0.3401(5) 0.5806(4) 0.8032(4) 0.0301(11) Uani 1 1 d U . .
H29A H 0.3417 0.5205 0.7531 0.045 Uiso 1 1 calc R . .
H29B H 0.2699 0.5644 0.8310 0.045 Uiso 1 1 calc R . .
H29C H 0.4026 0.5985 0.8514 0.045 Uiso 1 1 calc R . .
C30 C 0.2413(4) 0.6562(4) 0.6542(4) 0.0299(11) Uani 1 1 d U . .
H30A H 0.2592 0.6100 0.5994 0.045 Uiso 1 1 calc R . .
H30B H 0.2376 0.7186 0.6389 0.045 Uiso 1 1 calc R . .
H30C H 0.1693 0.6215 0.6720 0.045 Uiso 1 1 calc R . .
C31 C 0.3225(4) 0.7930(4) 0.8513(4) 0.0309(11) Uani 1 1 d U . .
H31A H 0.3344 0.8564 0.8323 0.046 Uiso 1 1 calc R . .
H31B H 0.3727 0.8066 0.9077 0.046 Uiso 1 1 calc R . .
H31C H 0.2452 0.7689 0.8645 0.046 Uiso 1 1 calc R . .
C32 C 0.7369(4) 0.5551(4) 0.7168(3) 0.0224(9) Uani 1 1 d U . .
C33 C 0.8554(4) 0.5637(4) 0.6921(4) 0.0267(10) Uani 1 1 d U . .
C34 C 0.8870(5) 0.4675(5) 0.6929(4) 0.0413(13) Uani 1 1 d U . .
H34A H 0.8366 0.4078 0.6463 0.062 Uiso 1 1 calc R . .
H34B H 0.8811 0.4564 0.7552 0.062 Uiso 1 1 calc R . .
H34C H 0.9637 0.4764 0.6777 0.062 Uiso 1 1 calc R . .
C35 C 0.9352(4) 0.6611(5) 0.7623(4) 0.0349(12) Uani 1 1 d U . .
H35A H 0.9069 0.7195 0.7664 0.052 Uiso 1 1 calc R . .
H35B H 1.0094 0.6760 0.7408 0.052 Uiso 1 1 calc R . .
H35C H 0.9399 0.6492 0.8242 0.052 Uiso 1 1 calc R . .
C36 C 0.8646(5) 0.5794(4) 0.5940(4) 0.0301(11) Uani 1 1 d U . .
H36A H 0.8116 0.5208 0.5483 0.045 Uiso 1 1 calc R . .
H36B H 0.9404 0.5849 0.5777 0.045 Uiso 1 1 calc R . .
H36C H 0.8477 0.6427 0.5934 0.045 Uiso 1 1 calc R . .
C37 C 0.6921(4) 0.5143(4) 0.7950(3) 0.0245(9) Uani 1 1 d U . .
C38 C 0.5777(4) 0.4709(4) 0.7880(4) 0.0335(11) Uani 1 1 d U . .
H38A H 0.5322 0.4694 0.7354 0.040 Uiso 1 1 calc R . .
C39 C 0.5289(5) 0.4294(5) 0.8582(4) 0.0423(13) Uani 1 1 d U . .
H39A H 0.4506 0.3982 0.8519 0.051 Uiso 1 1 calc R . .
C40 C 0.5922(5) 0.4331(4) 0.9353(4) 0.0354(12) Uani 1 1 d U . .
H40A H 0.5585 0.4034 0.9820 0.042 Uiso 1 1 calc R . .
C41 C 0.7059(5) 0.4803(5) 0.9453(4) 0.0370(12) Uani 1 1 d U . .
H41A H 0.7496 0.4855 1.0004 0.044 Uiso 1 1 calc R . .
C42 C 0.7569(5) 0.5201(5) 0.8761(4) 0.0363(12) Uani 1 1 d U . .
H42A H 0.8353 0.5512 0.8833 0.044 Uiso 1 1 calc R . .
C43 C 0.9264(7) 1.1337(7) 1.0025(5) 0.0648(18) Uani 1 1 d U . .
H43A H 0.9403 1.0716 0.9644 0.097 Uiso 1 1 calc R . .
H43B H 0.8465 1.1194 1.0083 0.097 Uiso 1 1 calc R . .
H43C H 0.9674 1.1546 1.0650 0.097 Uiso 1 1 calc R . .
C44 C 0.9646(6) 1.2190(6) 0.9562(5) 0.0531(14) Uani 1 1 d U . .
C45 C 0.9068(7) 1.2887(8) 0.9627(6) 0.0714(19) Uani 1 1 d U . .
H45A H 0.8415 1.2820 0.9939 0.086 Uiso 1 1 calc R . .
C46 C 0.9458(8) 1.3693(8) 0.9229(7) 0.079(2) Uani 1 1 d U . .
H46A H 0.9090 1.4203 0.9307 0.095 Uiso 1 1 calc R . .
C47 C 1.0368(6) 1.3774(7) 0.8720(5) 0.0637(17) Uani 1 1 d U . .
H47A H 1.0600 1.4306 0.8420 0.076 Uiso 1 1 calc R . .
C48 C 1.0909(6) 1.3074(7) 0.8665(5) 0.0592(16) Uani 1 1 d U . .
H48A H 1.1552 1.3124 0.8340 0.071 Uiso 1 1 calc R . .
C49 C 1.0545(6) 1.2291(7) 0.9069(5) 0.0611(17) Uani 1 1 d U . .
H49A H 1.0935 1.1798 0.9005 0.073 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 C1 2.346(4) . ?
U1 N2 2.423(3) . ?
U1 N1 2.433(3) . ?
U1 O1 2.453(3) . ?
U1 Cl2 2.6223(10) . ?
U1 Cl1 2.8470(10) 2_666 ?
U1 Cl1 2.8471(9) . ?
Cl1 U1 2.8470(10) 2_666 ?
N1 P1 1.621(4) . ?
N1 Si1 1.740(4) . ?
N2 P2 1.621(4) . ?
N2 Si2 1.739(4) . ?
P1 C1 1.675(4) . ?
P1 C2 1.821(4) . ?
P1 C8 1.824(4) . ?
P2 C1 1.672(4) . ?
P2 C20 1.816(4) . ?
P2 C14 1.823(5) . ?
Si1 C28 1.865(5) . ?
Si1 C27 1.873(5) . ?
Si1 C26 1.880(5) . ?
Si2 C30 1.865(5) . ?
Si2 C29 1.867(5) . ?
Si2 C31 1.888(5) . ?
O1 C32 1.239(6) . ?
C2 C7 1.389(6) . ?
C2 C3 1.399(6) . ?
C3 C4 1.399(6) . ?
C4 C5 1.391(7) . ?
C5 C6 1.381(7) . ?
C6 C7 1.404(7) . ?
C8 C13 1.384(7) . ?
C8 C9 1.385(6) . ?
C9 C10 1.398(7) . ?
C10 C11 1.360(8) . ?
C11 C12 1.372(8) . ?
C12 C13 1.404(7) . ?
C14 C15 1.388(7) . ?
C14 C19 1.397(6) . ?
C15 C16 1.386(7) . ?
C16 C17 1.380(8) . ?
C17 C18 1.390(7) . ?
C18 C19 1.381(7) . ?
C20 C25 1.398(7) . ?
C20 C21 1.411(6) . ?
C21 C22 1.382(7) . ?
C22 C23 1.397(7) . ?
C23 C24 1.390(7) . ?
C24 C25 1.389(7) . ?
C32 C37 1.483(7) . ?
C32 C33 1.528(7) . ?
C33 C34 1.528(7) . ?
C33 C36 1.533(7) . ?
C33 C35 1.549(7) . ?
C37 C38 1.386(7) . ?
C37 C42 1.409(7) . ?
C38 C39 1.398(8) . ?
C39 C40 1.360(8) . ?
C40 C41 1.383(8) . ?
C41 C42 1.384(8) . ?
C43 C44 1.507(11) . ?
C44 C49 1.362(10) . ?
C44 C45 1.372(11) . ?
C45 C46 1.391(12) . ?
C46 C47 1.386(11) . ?
C47 C48 1.344(11) . ?
C48 C49 1.366(11) . ?

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
C1 U1 N2 65.59(14) . . ?
C1 U1 N1 65.37(13) . . ?
N2 U1 N1 126.11(12) . . ?
C1 U1 O1 82.37(12) . . ?
N2 U1 O1 97.04(11) . . ?
N1 U1 O1 97.34(11) . . ?
C1 U1 Cl2 110.40(10) . . ?
N2 U1 Cl2 86.83(9) . . ?
N1 U1 Cl2 90.22(9) . . ?
O1 U1 Cl2 167.05(8) . . ?
C1 U1 Cl1 140.17(10) . 2_666 ?
N2 U1 Cl1 81.20(9) . 2_666 ?
N1 U1 Cl1 152.49(8) . 2_666 ?
O1 U1 Cl1 80.48(8) . 2_666 ?
Cl2 U1 Cl1 87.95(3) . 2_666 ?
C1 U1 Cl1 140.56(11) . . ?
N2 U1 Cl1 152.62(9) . . ?
N1 U1 Cl1 80.83(8) . . ?
O1 U1 Cl1 82.44(7) . . ?
Cl2 U1 Cl1 88.44(3) . . ?
Cl1 U1 Cl1 71.69(3) 2_666 . ?
U1 Cl1 U1 108.31(3) 2_666 . ?
P1 N1 Si1 129.9(2) . . ?
P1 N1 U1 94.54(15) . . ?
Si1 N1 U1 134.04(18) . . ?
P2 N2 Si2 129.4(2) . . ?
P2 N2 U1 94.47(16) . . ?
Si2 N2 U1 136.01(19) . . ?
N1 P1 C1 103.2(2) . . ?
N1 P1 C2 111.62(19) . . ?
C1 P1 C2 114.1(2) . . ?
N1 P1 C8 112.73(19) . . ?
C1 P1 C8 111.1(2) . . ?
C2 P1 C8 104.4(2) . . ?
N2 P2 C1 103.4(2) . . ?
N2 P2 C20 112.8(2) . . ?
C1 P2 C20 112.6(2) . . ?
N2 P2 C14 109.6(2) . . ?
C1 P2 C14 112.2(2) . . ?
C20 P2 C14 106.3(2) . . ?
N1 Si1 C28 110.7(2) . . ?
N1 Si1 C27 113.1(2) . . ?
C28 Si1 C27 104.6(2) . . ?
N1 Si1 C26 111.14(19) . . ?
C28 Si1 C26 108.3(2) . . ?
C27 Si1 C26 108.9(2) . . ?
N2 Si2 C30 109.3(2) . . ?
N2 Si2 C29 111.6(2) . . ?
C30 Si2 C29 110.8(3) . . ?
N2 Si2 C31 112.7(2) . . ?
C30 Si2 C31 107.3(2) . . ?
C29 Si2 C31 105.0(2) . . ?
C32 O1 U1 168.9(3) . . ?
P2 C1 P1 144.6(3) . . ?
P2 C1 U1 95.90(19) . . ?
P1 C1 U1 96.30(19) . . ?
C7 C2 C3 119.6(4) . . ?
C7 C2 P1 122.7(3) . . ?
C3 C2 P1 117.6(3) . . ?
C2 C3 C4 120.2(4) . . ?
C5 C4 C3 119.6(4) . . ?
C6 C5 C4 120.6(4) . . ?
C5 C6 C7 119.8(4) . . ?
C2 C7 C6 120.2(4) . . ?
C13 C8 C9 118.2(4) . . ?
C13 C8 P1 119.2(4) . . ?
C9 C8 P1 122.6(4) . . ?
C8 C9 C10 120.8(5) . . ?
C11 C10 C9 120.2(5) . . ?
C10 C11 C12 120.2(5) . . ?
C11 C12 C13 119.8(5) . . ?
C8 C13 C12 120.6(5) . . ?
C15 C14 C19 118.8(4) . . ?
C15 C14 P2 116.3(4) . . ?
C19 C14 P2 124.7(4) . . ?
C16 C15 C14 121.3(5) . . ?
C17 C16 C15 119.3(5) . . ?
C16 C17 C18 120.2(5) . . ?
C19 C18 C17 120.3(5) . . ?
C18 C19 C14 120.1(5) . . ?
C25 C20 C21 119.0(4) . . ?
C25 C20 P2 119.8(3) . . ?
C21 C20 P2 120.7(3) . . ?
C22 C21 C20 119.9(4) . . ?
C21 C22 C23 120.8(4) . . ?
C24 C23 C22 119.4(4) . . ?
C25 C24 C23 120.3(4) . . ?
C24 C25 C20 120.6(4) . . ?
O1 C32 C37 118.2(4) . . ?
O1 C32 C33 119.2(4) . . ?
C37 C32 C33 122.6(4) . . ?
C32 C33 C34 112.0(4) . . ?
C32 C33 C36 109.1(4) . . ?
C34 C33 C36 108.7(4) . . ?
C32 C33 C35 107.9(4) . . ?
C34 C33 C35 111.6(5) . . ?
C36 C33 C35 107.5(4) . . ?
C38 C37 C42 118.6(5) . . ?
C38 C37 C32 116.7(4) . . ?
C42 C37 C32 124.7(5) . . ?
C37 C38 C39 120.3(5) . . ?
C40 C39 C38 120.8(5) . . ?
C39 C40 C41 119.5(5) . . ?
C40 C41 C42 121.0(5) . . ?
C41 C42 C37 119.7(5) . . ?
C49 C44 C45 118.3(8) . . ?
C49 C44 C43 122.2(7) . . ?
C45 C44 C43 119.5(7) . . ?
C44 C45 C46 118.7(7) . . ?
C47 C46 C45 121.9(8) . . ?
C48 C47 C46 117.6(8) . . ?
C47 C48 C49 120.8(7) . . ?
C44 C49 C48 122.5(7) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        67.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.098
_refine_diff_density_min         -1.512
_refine_diff_density_rms         0.132
_database_code_depnum_ccdc_archive 'CCDC 993179'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_4

_refine_special_details          
; 
The coordinated and lattice THF molecules are both disordered over
two positions which was refined with two-part models. Relatively 
high thermal parameters for the lattice coumarin fragment are 
suggestive of disorder but no chemically sensible model could be
refined. 
;

_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H51 Cl2 N2 O3 P2 Si2 U, C9 H7 O2, C4 H8 O'
_chemical_formula_sum            'C57 H66 Cl2 N2 O6 P2 Si2 U'
_chemical_formula_weight         1302.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 '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

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

_cell_length_a                   11.4333(7)
_cell_length_b                   15.4909(10)
_cell_length_c                   17.4776(11)
_cell_angle_alpha                68.404(2)
_cell_angle_beta                 76.718(2)
_cell_angle_gamma                79.423(2)
_cell_volume                     2784.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    13674
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      27.52

_exptl_crystal_description       Column
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1308
_exptl_absorpt_coefficient_mu    3.162
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            20423
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.04
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9734
_reflns_number_gt                8844
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_cell_refinement       'Bruker SAINT version 6.36A (Bruker, 2000)'
_computing_data_reduction        'Bruker SAINT; SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  
'enCIFer(Allen et al., 2004); PLATON (Spek, 2009)'

_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)+(0.0627P)²+6.1682P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   'geom, Me from difmap'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9734
_refine_ls_number_parameters     690
_refine_ls_number_restraints     840
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_ref         0.1014
_refine_ls_wR_factor_gt          0.0986
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.063
_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 0.572970(15) 0.756198(12) 0.516823(10) 0.02306(7) Uani 1 1 d U . .
Cl1 Cl 0.59946(12) 0.68688(9) 0.39462(8) 0.0367(3) Uani 1 1 d U A .
Cl2 Cl 0.34217(12) 0.81930(11) 0.53525(10) 0.0422(3) Uani 1 1 d U A .
N1 N 0.7706(4) 0.6688(3) 0.8537(3) 0.0279(9) Uani 1 1 d U . .
N2 N 0.5760(4) 0.6293(3) 0.6465(3) 0.0278(8) Uani 1 1 d U A .
P1 P 0.83535(11) 0.69776(9) 0.76176(7) 0.0231(3) Uani 1 1 d U . .
P2 P 0.60809(11) 0.64595(9) 0.72506(8) 0.0246(3) Uani 1 1 d U . .
Si1 Si 0.78985(13) 0.65536(11) 0.95088(9) 0.0314(3) Uani 1 1 d U . .
Si2 Si 0.51971(14) 0.52839(10) 0.65021(9) 0.0340(3) Uani 1 1 d U . .
O1 O 0.7606(3) 0.7572(3) 0.4896(2) 0.0325(8) Uani 1 1 d U A .
O2 O 0.5972(3) 0.8230(2) 0.6035(2) 0.0245(7) Uani 1 1 d U A .
C1 C 0.7231(4) 0.7241(3) 0.6949(3) 0.0226(9) Uani 1 1 d U A .
C2 C 0.4748(4) 0.6937(3) 0.7814(3) 0.0285(10) Uani 1 1 d U A .
C3 C 0.4848(5) 0.7370(4) 0.8367(3) 0.0304(10) Uani 1 1 d U . .
H3A H 0.5624 0.7435 0.8435 0.036 Uiso 1 1 calc R A .
C4 C 0.3825(5) 0.7704(4) 0.8816(3) 0.0371(12) Uani 1 1 d U A .
H4A H 0.3897 0.8005 0.9185 0.044 Uiso 1 1 calc R . .
C5 C 0.2685(5) 0.7595(5) 0.8724(4) 0.0459(14) Uani 1 1 d U . .
H5A H 0.1978 0.7815 0.9038 0.055 Uiso 1 1 calc R A .
C6 C 0.2586(5) 0.7165(5) 0.8172(3) 0.0453(14) Uani 1 1 d U A .
H6A H 0.1810 0.7088 0.8113 0.054 Uiso 1 1 calc R . .
C7 C 0.3605(5) 0.6852(4) 0.7714(3) 0.0353(11) Uani 1 1 d U . .
H7A H 0.3530 0.6576 0.7326 0.042 Uiso 1 1 calc R A .
C8 C 0.6603(4) 0.5352(3) 0.7961(3) 0.0278(10) Uani 1 1 d U A .
C9 C 0.7519(5) 0.4789(4) 0.7641(3) 0.0318(11) Uani 1 1 d U . .
H9A H 0.7895 0.5013 0.7070 0.038 Uiso 1 1 calc R A .
C10 C 0.7891(5) 0.3895(4) 0.8155(4) 0.0380(12) Uani 1 1 d U A .
H10A H 0.8520 0.3510 0.7937 0.046 Uiso 1 1 calc R . .
C11 C 0.7337(6) 0.3573(4) 0.8983(4) 0.0436(13) Uani 1 1 d U . .
H11A H 0.7590 0.2966 0.9334 0.052 Uiso 1 1 calc R A .
C12 C 0.6422(6) 0.4125(4) 0.9303(4) 0.0439(13) Uani 1 1 d U A .
H12A H 0.6042 0.3892 0.9871 0.053 Uiso 1 1 calc R . .
C13 C 0.6050(5) 0.5019(4) 0.8804(3) 0.0341(11) Uani 1 1 d U . .
H13A H 0.5428 0.5401 0.9030 0.041 Uiso 1 1 calc R A .
C14 C 0.9106(4) 0.8021(3) 0.7306(3) 0.0254(9) Uani 1 1 d U . .
C15 C 0.8465(5) 0.8749(4) 0.7567(3) 0.0325(11) Uani 1 1 d U . .
H15A H 0.7670 0.8688 0.7884 0.039 Uiso 1 1 calc R . .
C16 C 0.8986(5) 0.9560(4) 0.7363(4) 0.0395(12) Uani 1 1 d U . .
H16A H 0.8543 1.0061 0.7533 0.047 Uiso 1 1 calc R . .
C17 C 1.0155(5) 0.9647(4) 0.6913(4) 0.0378(12) Uani 1 1 d U . .
H17A H 1.0510 1.0205 0.6776 0.045 Uiso 1 1 calc R . .
C18 C 1.0797(5) 0.8922(4) 0.6667(3) 0.0331(11) Uani 1 1 d U . .
H18A H 1.1602 0.8977 0.6367 0.040 Uiso 1 1 calc R . .
C19 C 1.0277(4) 0.8111(4) 0.6854(3) 0.0261(10) Uani 1 1 d U . .
H19A H 1.0720 0.7617 0.6675 0.031 Uiso 1 1 calc R . .
C20 C 0.9502(4) 0.6093(3) 0.7363(3) 0.0266(10) Uani 1 1 d U . .
C21 C 0.9866(5) 0.6072(4) 0.6555(3) 0.0312(10) Uani 1 1 d U . .
H21A H 0.9532 0.6544 0.6110 0.037 Uiso 1 1 calc R . .
C22 C 1.0709(5) 0.5370(4) 0.6395(4) 0.0362(11) Uani 1 1 d U . .
H22A H 1.0949 0.5363 0.5839 0.043 Uiso 1 1 calc R . .
C23 C 1.1211(5) 0.4675(4) 0.7037(4) 0.0393(12) Uani 1 1 d U . .
H23A H 1.1788 0.4191 0.6925 0.047 Uiso 1 1 calc R . .
C24 C 1.0857(5) 0.4697(4) 0.7839(4) 0.0420(13) Uani 1 1 d U . .
H24A H 1.1195 0.4224 0.8283 0.050 Uiso 1 1 calc R . .
C25 C 1.0013(5) 0.5403(4) 0.8006(3) 0.0345(11) Uani 1 1 d U . .
H25A H 0.9783 0.5414 0.8560 0.041 Uiso 1 1 calc R . .
C26 C 0.6683(6) 0.7293(5) 0.9961(4) 0.0482(15) Uani 1 1 d U . .
H26A H 0.5893 0.7123 0.9971 0.072 Uiso 1 1 calc R . .
H26B H 0.6739 0.7952 0.9618 0.072 Uiso 1 1 calc R . .
H26C H 0.6774 0.7195 1.0532 0.072 Uiso 1 1 calc R . .
C27 C 0.7774(6) 0.5316(4) 1.0227(3) 0.0458(14) Uani 1 1 d U . .
H27A H 0.6951 0.5164 1.0304 0.069 Uiso 1 1 calc R . .
H27B H 0.7958 0.5244 1.0770 0.069 Uiso 1 1 calc R . .
H27C H 0.8350 0.4894 0.9983 0.069 Uiso 1 1 calc R . .
C28 C 0.9402(5) 0.6873(5) 0.9522(4) 0.0456(15) Uani 1 1 d U . .
H28A H 0.9476 0.7527 0.9170 0.068 Uiso 1 1 calc R . .
H28B H 1.0053 0.6470 0.9306 0.068 Uiso 1 1 calc R . .
H28C H 0.9459 0.6789 1.0096 0.068 Uiso 1 1 calc R . .
C29 C 0.6421(6) 0.4574(4) 0.6041(4) 0.0502(15) Uani 1 1 d U A .
H29A H 0.7005 0.4284 0.6420 0.075 Uiso 1 1 calc R . .
H29B H 0.6828 0.4974 0.5503 0.075 Uiso 1 1 calc R . .
H29C H 0.6082 0.4087 0.5955 0.075 Uiso 1 1 calc R . .
C30 C 0.4486(6) 0.4517(4) 0.7558(4) 0.0467(15) Uani 1 1 d U A .
H30A H 0.5119 0.4165 0.7883 0.070 Uiso 1 1 calc R . .
H30B H 0.4030 0.4081 0.7489 0.070 Uiso 1 1 calc R . .
H30C H 0.3937 0.4905 0.7852 0.070 Uiso 1 1 calc R . .
C31 C 0.3970(5) 0.5722(4) 0.5864(4) 0.0399(13) Uani 1 1 d U A .
H31A H 0.4282 0.6150 0.5310 0.060 Uiso 1 1 calc R . .
H31B H 0.3296 0.6053 0.6143 0.060 Uiso 1 1 calc R . .
H31C H 0.3688 0.5193 0.5805 0.060 Uiso 1 1 calc R . .
C32 C 0.7010(4) 0.8055(3) 0.6320(3) 0.0237(9) Uani 1 1 d U . .
C33 C 0.7766(5) 0.8837(4) 0.5881(3) 0.0300(10) Uani 1 1 d U A .
H33A H 0.7534 0.9369 0.6051 0.036 Uiso 1 1 calc R . .
C34 C 0.8729(5) 0.8884(4) 0.5278(3) 0.0368(11) Uani 1 1 d U . .
H34A H 0.9055 0.9466 0.5058 0.044 Uiso 1 1 calc R A .
C35 C 0.9374(5) 0.8195(4) 0.4893(3) 0.0393(12) Uani 1 1 d U A .
C36 C 1.0640(5) 0.8161(5) 0.4666(4) 0.0527(15) Uani 1 1 d U . .
H36A H 1.1043 0.8588 0.4759 0.063 Uiso 1 1 calc R A .
C37 C 1.1307(6) 0.7527(7) 0.4314(4) 0.0672(18) Uani 1 1 d U A .
H37A H 1.2164 0.7502 0.4186 0.081 Uiso 1 1 calc R . .
C38 C 1.0732(6) 0.6924(7) 0.4144(5) 0.0678(18) Uani 1 1 d U . .
H38A H 1.1194 0.6492 0.3892 0.081 Uiso 1 1 calc R A .
C39 C 0.9492(5) 0.6946(5) 0.4340(4) 0.0512(14) Uani 1 1 d U A .
H39A H 0.9099 0.6533 0.4219 0.061 Uiso 1 1 calc R . .
C40 C 0.8813(5) 0.7577(4) 0.4717(3) 0.0364(11) Uani 1 1 d U . .
O3 O 0.5789(4) 0.9042(3) 0.4035(2) 0.0463(9) Uani 0.804(13) 1 d PDU A 1
C41 C 0.5069(7) 0.9294(5) 0.3363(4) 0.0655(15) Uani 0.804(13) 1 d PDU A 1
H41A H 0.4197 0.9281 0.3603 0.079 Uiso 0.804(13) 1 calc PR A 1
H41B H 0.5308 0.8847 0.3055 0.079 Uiso 0.804(13) 1 calc PR A 1
C42 C 0.5322(7) 1.0274(4) 0.2778(4) 0.0580(14) Uani 0.804(13) 1 d PDU A 1
H42A H 0.5542 1.0298 0.2190 0.070 Uiso 0.804(13) 1 calc PR A 1
H42B H 0.4607 1.0731 0.2832 0.070 Uiso 0.804(13) 1 calc PR A 1
C43 C 0.6361(8) 1.0470(5) 0.3057(4) 0.0432(17) Uani 0.804(13) 1 d PDU A 1
H43A H 0.6306 1.1139 0.2988 0.052 Uiso 0.804(13) 1 calc PR A 1
H43B H 0.7144 1.0290 0.2740 0.052 Uiso 0.804(13) 1 calc PR A 1
C44 C 0.6221(10) 0.9869(5) 0.3968(5) 0.0485(18) Uani 0.804(13) 1 d PDU A 1
H44A H 0.7008 0.9724 0.4160 0.058 Uiso 0.804(13) 1 calc PR A 1
H44B H 0.5639 1.0196 0.4314 0.058 Uiso 0.804(13) 1 calc PR A 1
O3A O 0.5789(4) 0.9042(3) 0.4035(2) 0.0463(9) Uani 0.196(13) 1 d PDU A 2
C41A C 0.5069(7) 0.9294(5) 0.3363(4) 0.0655(15) Uani 0.196(13) 1 d PDU A 2
H41C H 0.4197 0.9281 0.3603 0.079 Uiso 0.196(13) 1 calc PR A 2
H41D H 0.5308 0.8847 0.3055 0.079 Uiso 0.196(13) 1 calc PR A 2
C42A C 0.5322(7) 1.0274(4) 0.2778(4) 0.0580(14) Uani 0.196(13) 1 d PDU A 2
H42C H 0.4909 1.0763 0.3017 0.070 Uiso 0.196(13) 1 calc PR A 2
H42D H 0.5129 1.0418 0.2217 0.070 Uiso 0.196(13) 1 calc PR A 2
C43A C 0.6706(12) 1.010(2) 0.2781(13) 0.050(3) Uani 0.196(13) 1 d PDU A 2
H43C H 0.7117 0.9666 0.2480 0.060 Uiso 0.196(13) 1 calc PR A 2
H43D H 0.7084 1.0690 0.2531 0.060 Uiso 0.196(13) 1 calc PR A 2
C44A C 0.673(3) 0.965(2) 0.3732(14) 0.045(3) Uani 0.196(13) 1 d PDU A 2
H44C H 0.7528 0.9298 0.3834 0.054 Uiso 0.196(13) 1 calc PR A 2
H44D H 0.6558 1.0136 0.4001 0.054 Uiso 0.196(13) 1 calc PR A 2
O4 O 0.7226(13) 0.0701(11) 1.0272(10) 0.220(5) Uani 1 1 d U . .
O5 O 0.8664(11) 0.1199(9) 0.9211(9) 0.184(3) Uani 1 1 d U . .
C45 C 0.830(2) 0.0870(16) 1.0047(17) 0.188(4) Uani 1 1 d U . .
C46 C 0.910(2) 0.0749(15) 1.0590(14) 0.186(4) Uani 1 1 d U . .
H46A H 0.8843 0.0501 1.1178 0.223 Uiso 1 1 calc R . .
C47 C 1.0262(18) 0.0991(12) 1.0266(11) 0.163(4) Uani 1 1 d U . .
H47A H 1.0815 0.0931 1.0618 0.195 Uiso 1 1 calc R . .
C48 C 1.0601(10) 0.1343(7) 0.9352(5) 0.145(3) Uani 1 1 d GU . .
C49 C 1.1774(9) 0.1571(7) 0.9010(6) 0.147(3) Uani 1 1 d GU . .
H49A H 1.2315 0.1529 0.9364 0.177 Uiso 1 1 calc R . .
C50 C 1.2157(8) 0.1860(7) 0.8148(6) 0.142(3) Uani 1 1 d GU . .
H50A H 1.2959 0.2016 0.7914 0.171 Uiso 1 1 calc R . .
C51 C 1.1366(10) 0.1922(7) 0.7629(5) 0.145(4) Uani 1 1 d GU . .
H51A H 1.1627 0.2119 0.7040 0.174 Uiso 1 1 calc R . .
C52 C 1.0192(9) 0.1694(7) 0.7971(6) 0.140(3) Uani 1 1 d GU . .
H52A H 0.9651 0.1736 0.7617 0.168 Uiso 1 1 calc R . .
C53 C 0.9810(8) 0.1405(7) 0.8833(7) 0.147(3) Uani 1 1 d GU . .
O6 O 0.3646(8) 0.8198(5) 0.2286(5) 0.124(2) Uani 0.549(13) 1 d PDU B 1
C54 C 0.469(2) 0.8085(14) 0.1667(12) 0.124(4) Uani 0.549(13) 1 d PDU B 1
H54A H 0.4584 0.7603 0.1448 0.149 Uiso 0.549(13) 1 calc PR B 1
H54B H 0.5425 0.7881 0.1922 0.149 Uiso 0.549(13) 1 calc PR B 1
C55 C 0.482(2) 0.9024(11) 0.0954(13) 0.111(4) Uani 0.549(13) 1 d PDU B 1
H55A H 0.4682 0.8977 0.0431 0.133 Uiso 0.549(13) 1 calc PR B 1
H55B H 0.5636 0.9208 0.0856 0.133 Uiso 0.549(13) 1 calc PR B 1
C56 C 0.386(3) 0.9758(12) 0.1214(8) 0.101(3) Uani 0.549(13) 1 d PDU B 1
H56A H 0.4198 1.0338 0.1122 0.121 Uiso 0.549(13) 1 calc PR B 1
H56B H 0.3150 0.9909 0.0930 0.121 Uiso 0.549(13) 1 calc PR B 1
C57 C 0.3556(10) 0.9186(5) 0.2131(6) 0.098(2) Uani 0.549(13) 1 d PDU B 1
H57A H 0.4114 0.9299 0.2434 0.118 Uiso 0.549(13) 1 calc PR B 1
H57B H 0.2724 0.9399 0.2358 0.118 Uiso 0.549(13) 1 calc PR B 1
O6A O 0.3646(8) 0.8198(5) 0.2286(5) 0.124(2) Uani 0.451(13) 1 d PDU B 2
C54A C 0.420(3) 0.8082(18) 0.1484(9) 0.116(3) Uani 0.451(13) 1 d PDU B 2
H54C H 0.4011 0.7487 0.1476 0.139 Uiso 0.451(13) 1 calc PR B 2
H54D H 0.5090 0.8062 0.1401 0.139 Uiso 0.451(13) 1 calc PR B 2
C55A C 0.370(3) 0.8908(16) 0.0778(15) 0.113(4) Uani 0.451(13) 1 d PDU B 2
H55C H 0.2840 0.8906 0.0772 0.136 Uiso 0.451(13) 1 calc PR B 2
H55D H 0.4200 0.8988 0.0217 0.136 Uiso 0.451(13) 1 calc PR B 2
C56A C 0.392(4) 0.9591(17) 0.1183(8) 0.106(3) Uani 0.451(13) 1 d PDU B 2
H56C H 0.4790 0.9691 0.1037 0.128 Uiso 0.451(13) 1 calc PR B 2
H56D H 0.3446 1.0202 0.0966 0.128 Uiso 0.451(13) 1 calc PR B 2
C57A C 0.3556(10) 0.9186(5) 0.2131(6) 0.098(2) Uani 0.451(13) 1 d PDU B 2
H57C H 0.4113 0.9326 0.2418 0.118 Uiso 0.451(13) 1 calc PR B 2
H57D H 0.2720 0.9432 0.2318 0.118 Uiso 0.451(13) 1 calc PR B 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 O1 2.089(3) . ?
U1 O2 2.213(3) . ?
U1 N2 2.394(4) . ?
U1 O3 2.416(4) . ?
U1 Cl2 2.6299(13) . ?
U1 Cl1 2.6604(13) . ?
N1 P1 1.541(4) . ?
N1 Si1 1.695(4) . ?
N2 P2 1.616(4) . ?
N2 Si2 1.772(4) . ?
P1 C14 1.816(5) . ?
P1 C20 1.822(5) . ?
P1 C1 1.823(5) . ?
P2 C8 1.800(5) . ?
P2 C1 1.808(5) . ?
P2 C2 1.809(5) . ?
Si1 C26 1.856(6) . ?
Si1 C27 1.875(6) . ?
Si1 C28 1.881(6) . ?
Si2 C29 1.840(7) . ?
Si2 C31 1.867(5) . ?
Si2 C30 1.879(6) . ?
O1 C40 1.344(6) . ?
O2 C32 1.335(6) . ?
C1 C32 1.361(7) . ?
C2 C7 1.392(7) . ?
C2 C3 1.399(8) . ?
C3 C4 1.379(8) . ?
C4 C5 1.396(8) . ?
C5 C6 1.392(10) . ?
C6 C7 1.373(8) . ?
C8 C9 1.388(8) . ?
C8 C13 1.402(7) . ?
C9 C10 1.397(7) . ?
C10 C11 1.380(9) . ?
C11 C12 1.376(9) . ?
C12 C13 1.387(8) . ?
C14 C15 1.392(7) . ?
C14 C19 1.392(7) . ?
C15 C16 1.382(8) . ?
C16 C17 1.388(8) . ?
C17 C18 1.377(8) . ?
C18 C19 1.385(7) . ?
C20 C21 1.387(7) . ?
C20 C25 1.391(7) . ?
C21 C22 1.380(8) . ?
C22 C23 1.388(8) . ?
C23 C24 1.378(9) . ?
C24 C25 1.390(8) . ?
C32 C33 1.482(7) . ?
C33 C34 1.330(8) . ?
C34 C35 1.465(9) . ?
C35 C40 1.399(8) . ?
C35 C36 1.406(8) . ?
C36 C37 1.371(11) . ?
C37 C38 1.382(12) . ?
C38 C39 1.377(9) . ?
C39 C40 1.398(9) . ?
O3 C44 1.413(6) . ?
O3 C41 1.483(5) . ?
C41 C42 1.521(6) . ?
C42 C43 1.500(7) . ?
C43 C44 1.507(7) . ?
C43A C44A 1.552(10) . ?
O4 C45 1.25(2) . ?
O5 C45 1.35(2) . ?
O5 C53 1.362(14) . ?
C45 C46 1.41(3) . ?
C46 C47 1.38(2) . ?
C47 C48 1.467(18) . ?
C48 C49 1.3900 . ?
C48 C53 1.3900 . ?
C49 C50 1.3900 . ?
C50 C51 1.3900 . ?
C51 C52 1.3900 . ?
C52 C53 1.3900 . ?
O6 C57 1.441(6) . ?
O6 C54 1.446(9) . ?
C54 C55 1.534(10) . ?
C55 C56 1.548(10) . ?
C56 C57 1.511(10) . ?
C54A C55A 1.542(10) . ?
C55A C56A 1.554(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 U1 O2 79.52(13) . . ?
O1 U1 N2 93.87(14) . . ?
O2 U1 N2 76.44(13) . . ?
O1 U1 O3 82.84(15) . . ?
O2 U1 O3 90.65(12) . . ?
N2 U1 O3 167.06(13) . . ?
O1 U1 Cl2 159.40(11) . . ?
O2 U1 Cl2 89.16(9) . . ?
N2 U1 Cl2 100.19(11) . . ?
O3 U1 Cl2 80.11(12) . . ?
O1 U1 Cl1 86.71(10) . . ?
O2 U1 Cl1 165.66(9) . . ?
N2 U1 Cl1 108.75(11) . . ?
O3 U1 Cl1 83.63(10) . . ?
Cl2 U1 Cl1 102.72(4) . . ?
P1 N1 Si1 142.0(3) . . ?
P2 N2 Si2 125.6(2) . . ?
P2 N2 U1 119.6(2) . . ?
Si2 N2 U1 114.10(19) . . ?
N1 P1 C14 112.5(2) . . ?
N1 P1 C20 114.7(2) . . ?
C14 P1 C20 106.0(2) . . ?
N1 P1 C1 108.7(2) . . ?
C14 P1 C1 107.1(2) . . ?
C20 P1 C1 107.5(2) . . ?
N2 P2 C8 108.8(2) . . ?
N2 P2 C1 113.1(2) . . ?
C8 P2 C1 108.6(2) . . ?
N2 P2 C2 110.6(2) . . ?
C8 P2 C2 107.5(2) . . ?
C1 P2 C2 108.0(2) . . ?
N1 Si1 C26 109.5(3) . . ?
N1 Si1 C27 111.1(2) . . ?
C26 Si1 C27 106.7(3) . . ?
N1 Si1 C28 113.0(2) . . ?
C26 Si1 C28 108.6(3) . . ?
C27 Si1 C28 107.7(3) . . ?
N2 Si2 C29 109.2(3) . . ?
N2 Si2 C31 105.7(2) . . ?
C29 Si2 C31 110.5(3) . . ?
N2 Si2 C30 116.7(2) . . ?
C29 Si2 C30 108.8(3) . . ?
C31 Si2 C30 105.8(3) . . ?
C40 O1 U1 179.7(4) . . ?
C32 O2 U1 120.5(3) . . ?
C32 C1 P2 113.6(3) . . ?
C32 C1 P1 127.0(4) . . ?
P2 C1 P1 118.3(3) . . ?
C7 C2 C3 119.3(5) . . ?
C7 C2 P2 119.8(4) . . ?
C3 C2 P2 120.8(4) . . ?
C4 C3 C2 120.4(5) . . ?
C3 C4 C5 119.7(6) . . ?
C6 C5 C4 119.9(5) . . ?
C7 C6 C5 120.2(5) . . ?
C6 C7 C2 120.4(6) . . ?
C9 C8 C13 119.7(5) . . ?
C9 C8 P2 118.1(4) . . ?
C13 C8 P2 122.0(4) . . ?
C8 C9 C10 120.2(5) . . ?
C11 C10 C9 119.6(5) . . ?
C12 C11 C10 120.5(5) . . ?
C11 C12 C13 120.7(5) . . ?
C12 C13 C8 119.3(5) . . ?
C15 C14 C19 119.6(5) . . ?
C15 C14 P1 116.6(4) . . ?
C19 C14 P1 123.8(4) . . ?
C16 C15 C14 119.9(5) . . ?
C15 C16 C17 120.3(5) . . ?
C18 C17 C16 119.8(5) . . ?
C17 C18 C19 120.4(5) . . ?
C18 C19 C14 120.0(5) . . ?
C21 C20 C25 118.9(5) . . ?
C21 C20 P1 122.5(4) . . ?
C25 C20 P1 118.6(4) . . ?
C22 C21 C20 120.5(5) . . ?
C21 C22 C23 120.7(5) . . ?
C24 C23 C22 119.0(5) . . ?
C23 C24 C25 120.7(5) . . ?
C24 C25 C20 120.2(5) . . ?
O2 C32 C1 119.3(4) . . ?
O2 C32 C33 111.5(4) . . ?
C1 C32 C33 129.2(4) . . ?
C34 C33 C32 127.9(5) . . ?
C33 C34 C35 131.2(5) . . ?
C40 C35 C36 117.2(6) . . ?
C40 C35 C34 124.3(5) . . ?
C36 C35 C34 118.4(6) . . ?
C37 C36 C35 121.8(7) . . ?
C36 C37 C38 119.9(6) . . ?
C39 C38 C37 120.4(7) . . ?
C38 C39 C40 119.7(7) . . ?
O1 C40 C39 117.5(5) . . ?
O1 C40 C35 121.5(5) . . ?
C39 C40 C35 121.0(5) . . ?
C44 O3 C41 106.9(5) . . ?
C44 O3 U1 129.4(3) . . ?
C41 O3 U1 122.1(3) . . ?
O3 C41 C42 107.0(4) . . ?
C43 C42 C41 104.3(5) . . ?
C42 C43 C44 103.3(6) . . ?
O3 C44 C43 106.5(5) . . ?
C45 O5 C53 123.8(18) . . ?
O4 C45 O5 114(3) . . ?
O4 C45 C46 125(3) . . ?
O5 C45 C46 121(2) . . ?
C47 C46 C45 120(2) . . ?
C46 C47 C48 116.8(18) . . ?
C49 C48 C53 120.0 . . ?
C49 C48 C47 117.9(11) . . ?
C53 C48 C47 122.0(11) . . ?
C50 C49 C48 120.0 . . ?
C49 C50 C51 120.0 . . ?
C52 C51 C50 120.0 . . ?
C51 C52 C53 120.0 . . ?
O5 C53 C52 123.2(10) . . ?
O5 C53 C48 116.7(10) . . ?
C52 C53 C48 120.0 . . ?
C57 O6 C54 101.1(11) . . ?
O6 C54 C55 108.5(13) . . ?
C54 C55 C56 107.5(14) . . ?
C57 C56 C55 97.1(12) . . ?
O6 C57 C56 113.2(11) . . ?
C54A C55A C56A 89.3(19) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         2.232
_refine_diff_density_min         -1.101
_refine_diff_density_rms         0.131

_vrf_PLAT411_4                   
;
PROBLEM: Short Inter H...H Contact H16A .. H57B .. 1.54 Ang.
RESPONSE: Result of disorder model not being recognised by cifchk.
;
_database_code_depnum_ccdc_archive 'CCDC 993180'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_5

_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H108 Cl4 Li2 N4 O8 P4 Si4 U'
_chemical_formula_sum            'C84 H108 Cl4 Li2 N4 O8 P4 Si4 U'
_chemical_formula_weight         1931.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Li Li -0.0003 0.0001 '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

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

_cell_length_a                   10.4952(10)
_cell_length_b                   11.0542(10)
_cell_length_c                   20.4225(19)
_cell_angle_alpha                90.2620(10)
_cell_angle_beta                 99.5620(10)
_cell_angle_gamma                98.0780(10)
_cell_volume                     2312.3(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    13958
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      27.57

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             986
_exptl_absorpt_coefficient_mu    2.044
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      90(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 SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            20036
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0626
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.02
_diffrn_reflns_theta_max         27.57
_reflns_number_total             10402
_reflns_number_gt                10141
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_cell_refinement       'Bruker SAINT version 6.36A (Bruker, 2000)'
_computing_data_reduction        'Bruker SAINT; SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  
'enCIFer(Allen et al., 2004); PLATON (Spek, 2009)'

_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)+(0.0000P)²+20.8918P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10402
_refine_ls_number_parameters     505
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0629
_refine_ls_wR_factor_ref         0.1417
_refine_ls_wR_factor_gt          0.1405
_refine_ls_goodness_of_fit_ref   1.250
_refine_ls_restrained_S_all      1.250
_refine_ls_shift/su_max          0.000
_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 0.0000 0.0000 0.0000 0.01023(8) Uani 1 2 d S . .
O1 O 0.0755(5) 0.0546(4) 0.0801(2) 0.0233(10) Uani 1 1 d . . .
Cl1 Cl -0.20318(15) 0.12040(14) 0.00959(8) 0.0207(3) Uani 1 1 d . . .
Cl2 Cl -0.11893(16) -0.19551(14) 0.05180(8) 0.0237(3) Uani 1 1 d . . .
C1 C -0.1625(6) 0.2665(5) -0.2629(3) 0.0181(12) Uani 1 1 d . . .
P1 P -0.17503(15) 0.13915(14) -0.31846(8) 0.0168(3) Uani 1 1 d . . .
C2 C -0.3240(6) 0.0365(5) -0.3135(3) 0.0172(12) Uani 1 1 d . . .
C3 C -0.4400(6) 0.0827(6) -0.3100(3) 0.0221(13) Uani 1 1 d . . .
H3 H -0.4387 0.1683 -0.3044 0.027 Uiso 1 1 calc R . .
C4 C -0.5570(6) 0.0045(6) -0.3146(3) 0.0230(13) Uani 1 1 d . . .
H4 H -0.6355 0.0363 -0.3117 0.028 Uiso 1 1 calc R . .
C5 C -0.5587(7) -0.1196(6) -0.3235(3) 0.0237(14) Uani 1 1 d . . .
H5 H -0.6391 -0.1728 -0.3273 0.028 Uiso 1 1 calc R . .
C6 C -0.4457(7) -0.1675(6) -0.3269(4) 0.0258(14) Uani 1 1 d . . .
H6 H -0.4479 -0.2532 -0.3324 0.031 Uiso 1 1 calc R . .
C7 C -0.3274(7) -0.0890(6) -0.3223(3) 0.0242(14) Uani 1 1 d . . .
H7 H -0.2493 -0.1214 -0.3252 0.029 Uiso 1 1 calc R . .
C8 C -0.0455(6) 0.0495(5) -0.2905(3) 0.0164(12) Uani 1 1 d . . .
C9 C 0.0078(6) -0.0087(6) -0.3377(3) 0.0199(12) Uani 1 1 d . . .
H9 H -0.0211 0.0026 -0.3836 0.024 Uiso 1 1 calc R . .
C10 C 0.1031(6) -0.0833(6) -0.3185(3) 0.0215(13) Uani 1 1 d . . .
H10 H 0.1382 -0.1241 -0.3509 0.026 Uiso 1 1 calc R . .
C11 C 0.1463(6) -0.0973(6) -0.2512(3) 0.0221(13) Uani 1 1 d . . .
H11 H 0.2108 -0.1486 -0.2377 0.027 Uiso 1 1 calc R . .
C12 C 0.0964(6) -0.0374(6) -0.2036(3) 0.0203(13) Uani 1 1 d . . .
H12 H 0.1279 -0.0462 -0.1578 0.024 Uiso 1 1 calc R . .
C13 C -0.0004(6) 0.0361(6) -0.2232(3) 0.0198(12) Uani 1 1 d . . .
H13 H -0.0354 0.0768 -0.1907 0.024 Uiso 1 1 calc R . .
N1 N -0.1652(5) 0.1861(5) -0.3897(3) 0.0183(10) Uani 1 1 d . . .
Si1 Si -0.24316(18) 0.16649(17) -0.46934(9) 0.0208(4) Uani 1 1 d . . .
C26 C -0.4230(7) 0.1699(7) -0.4786(4) 0.0297(16) Uani 1 1 d . . .
H26A H -0.4386 0.2466 -0.4592 0.045 Uiso 1 1 calc R . .
H26B H -0.4632 0.1007 -0.4557 0.045 Uiso 1 1 calc R . .
H26C H -0.4614 0.1641 -0.5259 0.045 Uiso 1 1 calc R . .
C27 C -0.2198(8) 0.0187(7) -0.5072(4) 0.0315(16) Uani 1 1 d . . .
H27A H -0.2571 -0.0494 -0.4826 0.047 Uiso 1 1 calc R . .
H27B H -0.1264 0.0160 -0.5054 0.047 Uiso 1 1 calc R . .
H27C H -0.2637 0.0120 -0.5536 0.047 Uiso 1 1 calc R . .
C28 C -0.1714(8) 0.2954(7) -0.5176(4) 0.0342(17) Uani 1 1 d . . .
H28A H -0.1829 0.3736 -0.4981 0.051 Uiso 1 1 calc R . .
H28B H -0.2157 0.2880 -0.5639 0.051 Uiso 1 1 calc R . .
H28C H -0.0781 0.2920 -0.5159 0.051 Uiso 1 1 calc R . .
P2 P -0.06768(16) 0.39750(14) -0.28648(8) 0.0178(3) Uani 1 1 d . . .
C14 C -0.1610(6) 0.4927(6) -0.3413(3) 0.0203(13) Uani 1 1 d . . .
C15 C -0.0988(7) 0.6012(6) -0.3643(3) 0.0252(14) Uani 1 1 d . . .
H15 H -0.0080 0.6258 -0.3499 0.030 Uiso 1 1 calc R . .
C16 C -0.1696(8) 0.6727(6) -0.4082(3) 0.0275(15) Uani 1 1 d . . .
H16 H -0.1268 0.7456 -0.4239 0.033 Uiso 1 1 calc R . .
C17 C -0.3019(7) 0.6382(7) -0.4293(3) 0.0286(15) Uani 1 1 d . . .
H17 H -0.3503 0.6884 -0.4584 0.034 Uiso 1 1 calc R . .
C18 C -0.3644(7) 0.5296(7) -0.4076(4) 0.0286(15) Uani 1 1 d . . .
H18 H -0.4548 0.5043 -0.4230 0.034 Uiso 1 1 calc R . .
C19 C -0.2938(7) 0.4589(6) -0.3636(3) 0.0232(13) Uani 1 1 d . . .
H19 H -0.3369 0.3857 -0.3483 0.028 Uiso 1 1 calc R . .
C20 C 0.0182(6) 0.4847(6) -0.2144(3) 0.0193(12) Uani 1 1 d . . .
C21 C 0.0033(7) 0.6053(6) -0.2010(3) 0.0234(13) Uani 1 1 d . . .
H21 H -0.0546 0.6463 -0.2308 0.028 Uiso 1 1 calc R . .
C22 C 0.0744(8) 0.6646(6) -0.1436(3) 0.0275(15) Uani 1 1 d . . .
H22 H 0.0617 0.7454 -0.1332 0.033 Uiso 1 1 calc R . .
C23 C 0.1634(7) 0.6078(6) -0.1012(3) 0.0270(15) Uani 1 1 d . . .
H23 H 0.2147 0.6507 -0.0632 0.032 Uiso 1 1 calc R . .
C24 C 0.1772(7) 0.4870(6) -0.1148(3) 0.0233(13) Uani 1 1 d . . .
H24 H 0.2372 0.4471 -0.0857 0.028 Uiso 1 1 calc R . .
C25 C 0.1043(6) 0.4254(6) -0.1702(3) 0.0211(13) Uani 1 1 d . . .
H25 H 0.1124 0.3424 -0.1786 0.025 Uiso 1 1 calc R . .
N2 N 0.0457(5) 0.3597(5) -0.3259(3) 0.0182(10) Uani 1 1 d D . .
H2N H -0.001(6) 0.315(6) -0.361(2) 0.022 Uiso 1 1 d D . .
Si2 Si 0.21692(18) 0.37929(17) -0.31684(10) 0.0234(4) Uani 1 1 d . . .
C29 C 0.2459(8) 0.3316(9) -0.3998(4) 0.041(2) Uani 1 1 d . . .
H29A H 0.2055 0.3832 -0.4338 0.062 Uiso 1 1 calc R . .
H29B H 0.2075 0.2460 -0.4094 0.062 Uiso 1 1 calc R . .
H29C H 0.3400 0.3403 -0.4001 0.062 Uiso 1 1 calc R . .
C30 C 0.2954(7) 0.2786(7) -0.2541(4) 0.0305(16) Uani 1 1 d . . .
H30A H 0.2581 0.1931 -0.2650 0.046 Uiso 1 1 calc R . .
H30B H 0.2797 0.3007 -0.2099 0.046 Uiso 1 1 calc R . .
H30C H 0.3896 0.2890 -0.2544 0.046 Uiso 1 1 calc R . .
C31 C 0.2877(7) 0.5424(7) -0.2967(4) 0.0345(17) Uani 1 1 d . . .
H31A H 0.2459 0.5948 -0.3298 0.052 Uiso 1 1 calc R . .
H31B H 0.3818 0.5530 -0.2973 0.052 Uiso 1 1 calc R . .
H31C H 0.2725 0.5651 -0.2525 0.052 Uiso 1 1 calc R . .
C32 C -0.2081(6) 0.2574(6) -0.2013(3) 0.0179(12) Uani 1 1 d . . .
O2 O -0.2411(4) 0.1552(4) -0.1763(2) 0.0201(9) Uani 1 1 d . . .
C33 C -0.2235(6) 0.3698(5) -0.1639(3) 0.0171(12) Uani 1 1 d . . .
C34 C -0.3084(7) 0.4498(6) -0.1925(3) 0.0241(14) Uani 1 1 d . . .
H34 H -0.3565 0.4331 -0.2360 0.029 Uiso 1 1 calc R . .
C35 C -0.3220(7) 0.5536(6) -0.1571(4) 0.0267(14) Uani 1 1 d . . .
H35 H -0.3810 0.6066 -0.1761 0.032 Uiso 1 1 calc R . .
C36 C -0.2510(7) 0.5798(6) -0.0950(4) 0.0276(15) Uani 1 1 d . . .
H36 H -0.2591 0.6520 -0.0716 0.033 Uiso 1 1 calc R . .
C37 C -0.1669(7) 0.5007(6) -0.0659(3) 0.0227(13) Uani 1 1 d . . .
H37 H -0.1170 0.5198 -0.0230 0.027 Uiso 1 1 calc R . .
C38 C -0.1558(6) 0.3951(6) -0.0992(3) 0.0201(12) Uani 1 1 d . . .
H38 H -0.1021 0.3393 -0.0782 0.024 Uiso 1 1 calc R . .
Li1 Li -0.3172(11) 0.1173(11) -0.1010(6) 0.024(2) Uani 1 1 d . . .
O3 O -0.4823(4) 0.1881(4) -0.0947(2) 0.0233(10) Uani 1 1 d . . .
O4 O -0.4327(4) -0.0414(4) -0.1059(2) 0.0236(10) Uani 1 1 d . . .
C39 C -0.4879(8) 0.2952(7) -0.0570(4) 0.0362(18) Uani 1 1 d . . .
H39A H -0.5785 0.3109 -0.0619 0.054 Uiso 1 1 calc R . .
H39B H -0.4343 0.3650 -0.0731 0.054 Uiso 1 1 calc R . .
H39C H -0.4546 0.2834 -0.0101 0.054 Uiso 1 1 calc R . .
C40 C -0.5797(7) 0.0890(6) -0.0835(4) 0.0279(15) Uani 1 1 d . . .
H40A H -0.6681 0.1119 -0.0966 0.033 Uiso 1 1 calc R . .
H40B H -0.5679 0.0689 -0.0359 0.033 Uiso 1 1 calc R . .
C41 C -0.5640(7) -0.0186(6) -0.1247(3) 0.0253(14) Uani 1 1 d . . .
H41A H -0.6258 -0.0909 -0.1164 0.030 Uiso 1 1 calc R . .
H41B H -0.5816 -0.0005 -0.1725 0.030 Uiso 1 1 calc R . .
C42 C -0.4067(8) -0.1456(7) -0.1393(4) 0.0339(17) Uani 1 1 d . . .
H42A H -0.4750 -0.2145 -0.1361 0.051 Uiso 1 1 calc R . .
H42B H -0.3218 -0.1667 -0.1188 0.051 Uiso 1 1 calc R . .
H42C H -0.4054 -0.1276 -0.1862 0.051 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 O1 1.759(5) 2 ?
U1 O1 1.759(5) . ?
U1 Cl2 2.6551(15) 2 ?
U1 Cl2 2.6551(15) . ?
U1 Cl1 2.7001(15) 2 ?
U1 Cl1 2.7001(15) . ?
Cl1 Li1 2.372(12) . ?
C1 C32 1.416(9) . ?
C1 P2 1.755(6) . ?
C1 P1 1.782(6) . ?
P1 N1 1.562(5) . ?
P1 C8 1.812(6) . ?
P1 C2 1.816(6) . ?
C2 C7 1.393(9) . ?
C2 C3 1.397(9) . ?
C3 C4 1.388(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.378(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.400(9) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.390(9) . ?
C8 C13 1.392(8) . ?
C9 C10 1.393(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.390(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.397(9) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
N1 Si1 1.693(5) . ?
Si1 C27 1.869(8) . ?
Si1 C26 1.871(7) . ?
Si1 C28 1.878(8) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
P2 N2 1.641(6) . ?
P2 C20 1.792(6) . ?
P2 C14 1.805(7) . ?
C14 C19 1.389(9) . ?
C14 C15 1.405(9) . ?
C15 C16 1.389(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.395(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(9) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.395(9) . ?
C20 C25 1.400(9) . ?
C21 C22 1.388(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.385(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.395(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.374(9) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
N2 Si2 1.758(6) . ?
N2 H2N 0.907(10) . ?
Si2 C29 1.858(8) . ?
Si2 C30 1.865(8) . ?
Si2 C31 1.867(8) . ?
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 O2 1.269(8) . ?
C32 C33 1.498(8) . ?
O2 Li1 1.870(12) . ?
C33 C38 1.399(9) . ?
C33 C34 1.404(9) . ?
C34 C35 1.390(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.367(10) . ?
C35 H35 0.9500 . ?
C36 C37 1.394(9) . ?
C36 H36 0.9500 . ?
C37 C38 1.377(9) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
Li1 O4 1.979(12) . ?
Li1 O3 2.021(13) . ?
O3 C39 1.423(9) . ?
O3 C40 1.437(8) . ?
O4 C42 1.418(8) . ?
O4 C41 1.426(8) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.496(10) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 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
O1 U1 O1 180.0(3) 2 . ?
O1 U1 Cl2 90.04(15) 2 2 ?
O1 U1 Cl2 89.96(15) . 2 ?
O1 U1 Cl2 89.96(15) 2 . ?
O1 U1 Cl2 90.04(15) . . ?
Cl2 U1 Cl2 180.00(7) 2 . ?
O1 U1 Cl1 89.88(15) 2 2 ?
O1 U1 Cl1 90.12(15) . 2 ?
Cl2 U1 Cl1 90.09(5) 2 2 ?
Cl2 U1 Cl1 89.91(5) . 2 ?
O1 U1 Cl1 90.12(15) 2 . ?
O1 U1 Cl1 89.88(15) . . ?
Cl2 U1 Cl1 89.91(5) 2 . ?
Cl2 U1 Cl1 90.09(5) . . ?
Cl1 U1 Cl1 180.00(8) 2 . ?
Li1 Cl1 U1 103.8(3) . . ?
C32 C1 P2 123.5(5) . . ?
C32 C1 P1 123.0(5) . . ?
P2 C1 P1 112.9(3) . . ?
N1 P1 C1 109.3(3) . . ?
N1 P1 C8 110.3(3) . . ?
C1 P1 C8 109.7(3) . . ?
N1 P1 C2 114.0(3) . . ?
C1 P1 C2 109.1(3) . . ?
C8 P1 C2 104.4(3) . . ?
C7 C2 C3 119.2(6) . . ?
C7 C2 P1 119.8(5) . . ?
C3 C2 P1 120.5(5) . . ?
C4 C3 C2 120.4(6) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 119.6(6) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C6 C5 C4 121.1(6) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 119.5(6) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C2 C7 C6 120.2(6) . . ?
C2 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C9 C8 C13 119.7(6) . . ?
C9 C8 P1 118.7(5) . . ?
C13 C8 P1 121.6(5) . . ?
C8 C9 C10 120.7(6) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 119.1(6) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C12 C11 C10 120.8(6) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C13 119.8(6) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C8 C13 C12 119.9(6) . . ?
C8 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
P1 N1 Si1 141.3(4) . . ?
N1 Si1 C27 111.9(3) . . ?
N1 Si1 C26 113.4(3) . . ?
C27 Si1 C26 107.4(3) . . ?
N1 Si1 C28 107.2(3) . . ?
C27 Si1 C28 108.7(4) . . ?
C26 Si1 C28 108.1(4) . . ?
Si1 C26 H26A 109.5 . . ?
Si1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si1 C28 H28A 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N2 P2 C1 110.7(3) . . ?
N2 P2 C20 105.5(3) . . ?
C1 P2 C20 110.2(3) . . ?
N2 P2 C14 106.6(3) . . ?
C1 P2 C14 113.4(3) . . ?
C20 P2 C14 110.1(3) . . ?
C19 C14 C15 118.5(6) . . ?
C19 C14 P2 121.3(5) . . ?
C15 C14 P2 120.1(5) . . ?
C16 C15 C14 120.3(7) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C17 C16 C15 120.3(7) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 120.0(7) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 119.6(7) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C14 121.3(6) . . ?
C18 C19 H19 119.3 . . ?
C14 C19 H19 119.3 . . ?
C21 C20 C25 119.9(6) . . ?
C21 C20 P2 123.7(5) . . ?
C25 C20 P2 116.4(5) . . ?
C22 C21 C20 119.1(6) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C23 C22 C21 121.1(6) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 119.4(6) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C25 C24 C23 120.3(6) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C20 120.1(6) . . ?
C24 C25 H25 119.9 . . ?
C20 C25 H25 119.9 . . ?
P2 N2 Si2 138.9(3) . . ?
P2 N2 H2N 103(5) . . ?
Si2 N2 H2N 118(5) . . ?
N2 Si2 C29 103.1(3) . . ?
N2 Si2 C30 113.8(3) . . ?
C29 Si2 C30 107.9(4) . . ?
N2 Si2 C31 111.0(3) . . ?
C29 Si2 C31 110.9(4) . . ?
C30 Si2 C31 109.9(4) . . ?
Si2 C29 H29A 109.5 . . ?
Si2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si2 C30 H30A 109.5 . . ?
Si2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si2 C31 H31A 109.5 . . ?
Si2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O2 C32 C1 122.3(6) . . ?
O2 C32 C33 117.1(5) . . ?
C1 C32 C33 120.6(5) . . ?
C32 O2 Li1 130.9(6) . . ?
C38 C33 C34 118.9(6) . . ?
C38 C33 C32 120.4(6) . . ?
C34 C33 C32 120.6(6) . . ?
C35 C34 C33 120.0(6) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C36 C35 C34 120.4(7) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C37 120.2(6) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C38 C37 C36 120.3(6) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C37 C38 C33 120.2(6) . . ?
C37 C38 H38 119.9 . . ?
C33 C38 H38 119.9 . . ?
O2 Li1 O4 115.4(6) . . ?
O2 Li1 O3 116.6(6) . . ?
O4 Li1 O3 84.0(5) . . ?
O2 Li1 Cl1 125.5(6) . . ?
O4 Li1 Cl1 101.6(5) . . ?
O3 Li1 Cl1 105.3(5) . . ?
C39 O3 C40 112.0(5) . . ?
C39 O3 Li1 124.8(5) . . ?
C40 O3 Li1 107.6(5) . . ?
C42 O4 C41 112.7(5) . . ?
C42 O4 Li1 122.1(6) . . ?
C41 O4 Li1 107.8(5) . . ?
O3 C39 H39A 109.5 . . ?
O3 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O3 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O3 C40 C41 107.4(6) . . ?
O3 C40 H40A 110.2 . . ?
C41 C40 H40A 110.2 . . ?
O3 C40 H40B 110.2 . . ?
C41 C40 H40B 110.2 . . ?
H40A C40 H40B 108.5 . . ?
O4 C41 C40 107.0(6) . . ?
O4 C41 H41A 110.3 . . ?
C40 C41 H41A 110.3 . . ?
O4 C41 H41B 110.3 . . ?
C40 C41 H41B 110.3 . . ?
H41A C41 H41B 108.6 . . ?
O4 C42 H42A 109.5 . . ?
O4 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O4 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 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
O1 U1 Cl1 Li1 -13.9(3) 2 . . . ?
O1 U1 Cl1 Li1 166.1(3) . . . . ?
Cl2 U1 Cl1 Li1 76.1(3) 2 . . . ?
Cl2 U1 Cl1 Li1 -103.9(3) . . . . ?
Cl1 U1 Cl1 Li1 -156(100) 2 . . . ?
C32 C1 P1 N1 159.3(5) . . . . ?
P2 C1 P1 N1 -29.5(4) . . . . ?
C32 C1 P1 C8 -79.8(6) . . . . ?
P2 C1 P1 C8 91.5(4) . . . . ?
C32 C1 P1 C2 33.9(6) . . . . ?
P2 C1 P1 C2 -154.8(3) . . . . ?
N1 P1 C2 C7 90.5(6) . . . . ?
C1 P1 C2 C7 -147.0(5) . . . . ?
C8 P1 C2 C7 -29.9(6) . . . . ?
N1 P1 C2 C3 -80.8(6) . . . . ?
C1 P1 C2 C3 41.7(6) . . . . ?
C8 P1 C2 C3 158.9(5) . . . . ?
C7 C2 C3 C4 0.5(10) . . . . ?
P1 C2 C3 C4 171.9(5) . . . . ?
C2 C3 C4 C5 -0.7(10) . . . . ?
C3 C4 C5 C6 0.9(10) . . . . ?
C4 C5 C6 C7 -0.9(11) . . . . ?
C3 C2 C7 C6 -0.6(10) . . . . ?
P1 C2 C7 C6 -171.9(5) . . . . ?
C5 C6 C7 C2 0.7(11) . . . . ?
N1 P1 C8 C9 -25.9(6) . . . . ?
C1 P1 C8 C9 -146.3(5) . . . . ?
C2 P1 C8 C9 96.9(5) . . . . ?
N1 P1 C8 C13 155.3(5) . . . . ?
C1 P1 C8 C13 34.9(6) . . . . ?
C2 P1 C8 C13 -81.9(5) . . . . ?
C13 C8 C9 C10 1.9(9) . . . . ?
P1 C8 C9 C10 -176.9(5) . . . . ?
C8 C9 C10 C11 -1.1(9) . . . . ?
C9 C10 C11 C12 -0.5(10) . . . . ?
C10 C11 C12 C13 1.3(9) . . . . ?
C9 C8 C13 C12 -1.1(9) . . . . ?
P1 C8 C13 C12 177.7(5) . . . . ?
C11 C12 C13 C8 -0.5(9) . . . . ?
C1 P1 N1 Si1 -128.8(6) . . . . ?
C8 P1 N1 Si1 110.6(6) . . . . ?
C2 P1 N1 Si1 -6.4(7) . . . . ?
P1 N1 Si1 C27 -73.6(6) . . . . ?
P1 N1 Si1 C26 48.1(7) . . . . ?
P1 N1 Si1 C28 167.3(6) . . . . ?
C32 C1 P2 N2 140.9(5) . . . . ?
P1 C1 P2 N2 -30.3(4) . . . . ?
C32 C1 P2 C20 24.5(6) . . . . ?
P1 C1 P2 C20 -146.7(3) . . . . ?
C32 C1 P2 C14 -99.4(6) . . . . ?
P1 C1 P2 C14 89.4(4) . . . . ?
N2 P2 C14 C19 119.3(6) . . . . ?
C1 P2 C14 C19 -2.7(7) . . . . ?
C20 P2 C14 C19 -126.7(6) . . . . ?
N2 P2 C14 C15 -58.2(6) . . . . ?
C1 P2 C14 C15 179.8(5) . . . . ?
C20 P2 C14 C15 55.8(6) . . . . ?
C19 C14 C15 C16 0.3(10) . . . . ?
P2 C14 C15 C16 177.9(5) . . . . ?
C14 C15 C16 C17 0.5(11) . . . . ?
C15 C16 C17 C18 -1.6(11) . . . . ?
C16 C17 C18 C19 1.9(11) . . . . ?
C17 C18 C19 C14 -1.1(11) . . . . ?
C15 C14 C19 C18 0.0(10) . . . . ?
P2 C14 C19 C18 -177.5(5) . . . . ?
N2 P2 C20 C21 120.2(6) . . . . ?
C1 P2 C20 C21 -120.3(6) . . . . ?
C14 P2 C20 C21 5.5(7) . . . . ?
N2 P2 C20 C25 -59.7(5) . . . . ?
C1 P2 C20 C25 59.9(6) . . . . ?
C14 P2 C20 C25 -174.4(5) . . . . ?
C25 C20 C21 C22 -0.3(10) . . . . ?
P2 C20 C21 C22 179.8(5) . . . . ?
C20 C21 C22 C23 2.9(11) . . . . ?
C21 C22 C23 C24 -3.2(11) . . . . ?
C22 C23 C24 C25 0.8(11) . . . . ?
C23 C24 C25 C20 1.7(10) . . . . ?
C21 C20 C25 C24 -2.0(10) . . . . ?
P2 C20 C25 C24 177.9(5) . . . . ?
C1 P2 N2 Si2 -118.6(5) . . . . ?
C20 P2 N2 Si2 0.6(6) . . . . ?
C14 P2 N2 Si2 117.7(5) . . . . ?
P2 N2 Si2 C29 -166.8(5) . . . . ?
P2 N2 Si2 C30 76.6(6) . . . . ?
P2 N2 Si2 C31 -48.0(6) . . . . ?
P2 C1 C32 O2 -158.3(5) . . . . ?
P1 C1 C32 O2 12.0(9) . . . . ?
P2 C1 C32 C33 23.8(8) . . . . ?
P1 C1 C32 C33 -165.9(5) . . . . ?
C1 C32 O2 Li1 -173.8(6) . . . . ?
C33 C32 O2 Li1 4.1(10) . . . . ?
O2 C32 C33 C38 60.6(8) . . . . ?
C1 C32 C33 C38 -121.4(7) . . . . ?
O2 C32 C33 C34 -117.8(7) . . . . ?
C1 C32 C33 C34 60.2(8) . . . . ?
C38 C33 C34 C35 1.4(10) . . . . ?
C32 C33 C34 C35 179.8(6) . . . . ?
C33 C34 C35 C36 1.4(11) . . . . ?
C34 C35 C36 C37 -1.7(11) . . . . ?
C35 C36 C37 C38 -0.7(11) . . . . ?
C36 C37 C38 C33 3.5(10) . . . . ?
C34 C33 C38 C37 -3.8(9) . . . . ?
C32 C33 C38 C37 177.8(6) . . . . ?
C32 O2 Li1 O4 148.8(6) . . . . ?
C32 O2 Li1 O3 52.6(10) . . . . ?
C32 O2 Li1 Cl1 -83.4(9) . . . . ?
U1 Cl1 Li1 O2 -46.8(7) . . . . ?
U1 Cl1 Li1 O4 86.4(4) . . . . ?
U1 Cl1 Li1 O3 173.3(4) . . . . ?
O2 Li1 O3 C39 -98.6(8) . . . . ?
O4 Li1 O3 C39 145.9(6) . . . . ?
Cl1 Li1 O3 C39 45.5(8) . . . . ?
O2 Li1 O3 C40 127.1(6) . . . . ?
O4 Li1 O3 C40 11.6(6) . . . . ?
Cl1 Li1 O3 C40 -88.8(6) . . . . ?
O2 Li1 O4 C42 35.2(10) . . . . ?
O3 Li1 O4 C42 151.9(5) . . . . ?
Cl1 Li1 O4 C42 -103.7(6) . . . . ?
O2 Li1 O4 C41 -97.5(7) . . . . ?
O3 Li1 O4 C41 19.2(6) . . . . ?
Cl1 Li1 O4 C41 123.6(5) . . . . ?
C39 O3 C40 C41 -179.3(6) . . . . ?
Li1 O3 C40 C41 -38.7(7) . . . . ?
C42 O4 C41 C40 177.2(6) . . . . ?
Li1 O4 C41 C40 -45.2(7) . . . . ?
O3 C40 C41 O4 56.4(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        27.57
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         3.953
_refine_diff_density_min         -2.418
_refine_diff_density_rms         0.172
_database_code_depnum_ccdc_archive 'CCDC 993181'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_6

_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H20 Cl2 F2 N4 U'
_chemical_formula_sum            'C20 H20 Cl2 F2 N4 U'
_chemical_formula_weight         663.33

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'
F F 0.0171 0.0103 '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'
N N 0.0061 0.0033 '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   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'


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

_cell_length_a                   18.116(4)
_cell_length_b                   9.6551(19)
_cell_length_c                   15.002(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 124.27(3)
_cell_angle_gamma                90.00
_cell_volume                     2168.6(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    7412
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      27.48

_exptl_crystal_description       column
_exptl_crystal_colour            blue-green
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.032
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1248
_exptl_absorpt_coefficient_mu    7.762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.419
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            7693
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_av_sigmaI/netI    0.019
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.55
_diffrn_reflns_theta_max         25.00
_reflns_number_total             1914
_reflns_number_gt                1884
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_cell_refinement       'Bruker SAINT version 6.36A (Bruker, 2000)'
_computing_data_reduction        'Bruker SAINT; SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  
'enCIFer (Allen et al., 2004); PLATON (Spek, 2009)'

_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)+(0.013P)²+5.874P] 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         1914
_refine_ls_number_parameters     132
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0151
_refine_ls_R_factor_gt           0.0148
_refine_ls_wR_factor_ref         0.0361
_refine_ls_wR_factor_gt          0.0360
_refine_ls_goodness_of_fit_ref   1.10
_refine_ls_restrained_S_all      1.10
_refine_ls_shift/su_max          0.000
_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 0.0000 0.857500(14) 0.2500 0.01632(6) Uani 1 2 d S . .
Cl1 Cl -0.10824(4) 0.77239(7) 0.04356(5) 0.02207(15) Uani 1 1 d . . .
F1 F 0.09701(10) 0.92532(16) 0.21881(12) 0.0211(3) Uani 1 1 d . . .
N1 N -0.07275(16) 1.0843(2) 0.13259(18) 0.0209(5) Uani 1 1 d . . .
N2 N -0.08834(16) 0.6347(2) 0.25527(19) 0.0186(5) Uani 1 1 d . . .
C1 C -0.0693(2) 1.1083(3) 0.0468(2) 0.0248(6) Uani 1 1 d . . .
H1A H -0.0419 1.0408 0.0284 0.030 Uiso 1 1 calc R . .
C2 C -0.1034(2) 1.2262(3) -0.0160(2) 0.0261(6) Uani 1 1 d . . .
H2A H -0.0996 1.2389 -0.0761 0.031 Uiso 1 1 calc R . .
C3 C -0.1431(2) 1.3248(3) 0.0102(2) 0.0259(6) Uani 1 1 d . . .
H3A H -0.1672 1.4069 -0.0315 0.031 Uiso 1 1 calc R . .
C4 C -0.14719(19) 1.3022(3) 0.0984(2) 0.0251(6) Uani 1 1 d . . .
H4A H -0.1738 1.3689 0.1185 0.030 Uiso 1 1 calc R . .
C5 C -0.11207(19) 1.1814(3) 0.1568(2) 0.0224(6) Uani 1 1 d . . .
H5A H -0.1158 1.1661 0.2167 0.027 Uiso 1 1 calc R . .
C6 C -0.05069(19) 0.5337(3) 0.3295(2) 0.0204(6) Uani 1 1 d . . .
H6A H 0.0125 0.5252 0.3719 0.024 Uiso 1 1 calc R . .
C7 C -0.0993(2) 0.4415(3) 0.3475(2) 0.0238(6) Uani 1 1 d . . .
H7A H -0.0700 0.3708 0.4003 0.029 Uiso 1 1 calc R . .
C8 C -0.1914(2) 0.4536(3) 0.2873(2) 0.0243(6) Uani 1 1 d . . .
H8A H -0.2262 0.3935 0.2998 0.029 Uiso 1 1 calc R . .
C9 C -0.23187(19) 0.5555(3) 0.2084(2) 0.0228(6) Uani 1 1 d . . .
H9A H -0.2950 0.5653 0.1648 0.027 Uiso 1 1 calc R . .
C10 C -0.17834(19) 0.6422(3) 0.1947(2) 0.0193(6) Uani 1 1 d . . .
H10A H -0.2064 0.7107 0.1398 0.023 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 F1 2.1592(17) . ?
U1 N1 2.649(2) . ?
U1 Cl1 2.6969(12) . ?
U1 N2 2.709(2) . ?
N1 C1 1.343(4) . ?
N1 C5 1.345(4) . ?
N2 C6 1.343(3) . ?
N2 C10 1.349(4) . ?
C1 C2 1.382(4) . ?
C1 H1A 0.9500 . ?
C2 C3 1.377(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.384(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.380(4) . ?
C4 H4A 0.9500 . ?
C5 H5A 0.9500 . ?
C6 C7 1.381(4) . ?
C6 H6A 0.9500 . ?
C7 C8 1.384(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.388(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.381(4) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 U1 F1 144.69(8) . 2 ?
F1 U1 N1 74.49(7) . 2 ?
F1 U1 N1 76.48(7) . . ?
N1 U1 N1 68.53(10) 2 . ?
F1 U1 Cl1 89.87(5) . . ?
F1 U1 Cl1 100.78(5) 2 . ?
N1 U1 Cl1 141.55(5) 2 . ?
N1 U1 Cl1 73.77(6) . . ?
F1 U1 Cl1 100.78(5) . 2 ?
Cl1 U1 Cl1 144.52(3) . 2 ?
F1 U1 N2 70.62(6) . 2 ?
Cl1 U1 N2 77.53(6) . 2 ?
Cl1 U1 N2 74.45(5) . . ?
F1 U1 N2 144.44(6) . . ?
F1 U1 N2 70.62(6) 2 . ?
N1 U1 N2 135.88(7) 2 . ?
N1 U1 N2 126.50(7) . . ?
N2 U1 N2 74.85(10) 2 . ?
C1 N1 C5 117.1(3) . . ?
C1 N1 U1 120.39(19) . . ?
C5 N1 U1 122.49(18) . . ?
C6 N2 C10 117.0(2) . . ?
C6 N2 U1 124.67(18) . . ?
C10 N2 U1 116.59(17) . . ?
N1 C1 C2 123.5(3) . . ?
N1 C1 H1A 118.3 . . ?
C2 C1 H1A 118.3 . . ?
C3 C2 C1 118.7(3) . . ?
C3 C2 H2A 120.7 . . ?
C1 C2 H2A 120.7 . . ?
C2 C3 C4 118.8(3) . . ?
C2 C3 H3A 120.6 . . ?
C4 C3 H3A 120.6 . . ?
C5 C4 C3 119.1(3) . . ?
C5 C4 H4A 120.4 . . ?
C3 C4 H4A 120.4 . . ?
N1 C5 C4 122.8(3) . . ?
N1 C5 H5A 118.6 . . ?
C4 C5 H5A 118.6 . . ?
N2 C6 C7 123.2(3) . . ?
N2 C6 H6A 118.4 . . ?
C7 C6 H6A 118.4 . . ?
C6 C7 C8 119.0(3) . . ?
C6 C7 H7A 120.5 . . ?
C8 C7 H7A 120.5 . . ?
C7 C8 C9 118.7(3) . . ?
C7 C8 H8A 120.7 . . ?
C9 C8 H8A 120.7 . . ?
C10 C9 C8 118.6(3) . . ?
C10 C9 H9A 120.7 . . ?
C8 C9 H9A 120.7 . . ?
N2 C10 C9 123.4(3) . . ?
N2 C10 H10A 118.3 . . ?
C9 C10 H10A 118.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F1 U1 N1 C1 41.9(2) . . . . ?
F1 U1 N1 C1 -158.4(2) 2 . . . ?
N1 U1 N1 C1 120.3(3) 2 . . . ?
Cl1 U1 N1 C1 -52.0(2) . . . . ?
Cl1 U1 N1 C1 132.26(19) 2 . . . ?
N2 U1 N1 C1 -0.5(3) 2 . . . ?
N2 U1 N1 C1 -107.7(2) . . . . ?
F1 U1 N1 C5 -136.2(2) . . . . ?
F1 U1 N1 C5 23.5(2) 2 . . . ?
N1 U1 N1 C5 -57.82(19) 2 . . . ?
Cl1 U1 N1 C5 129.9(2) . . . . ?
Cl1 U1 N1 C5 -45.9(3) 2 . . . ?
N2 U1 N1 C5 -178.66(19) 2 . . . ?
N2 U1 N1 C5 74.1(2) . . . . ?
F1 U1 N2 C6 70.8(2) . . . . ?
F1 U1 N2 C6 -114.7(2) 2 . . . ?
N1 U1 N2 C6 -70.7(2) 2 . . . ?
N1 U1 N2 C6 -166.91(19) . . . . ?
Cl1 U1 N2 C6 137.6(2) . . . . ?
Cl1 U1 N2 C6 -20.4(2) 2 . . . ?
N2 U1 N2 C6 56.64(19) 2 . . . ?
F1 U1 N2 C10 -124.71(19) . . . . ?
F1 U1 N2 C10 49.82(19) 2 . . . ?
N1 U1 N2 C10 93.9(2) 2 . . . ?
N1 U1 N2 C10 -2.4(2) . . . . ?
Cl1 U1 N2 C10 -57.85(19) . . . . ?
Cl1 U1 N2 C10 144.1(2) 2 . . . ?
N2 U1 N2 C10 -138.8(2) 2 . . . ?
C5 N1 C1 C2 0.2(4) . . . . ?
U1 N1 C1 C2 -178.0(2) . . . . ?
N1 C1 C2 C3 0.1(5) . . . . ?
C1 C2 C3 C4 0.0(4) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C1 N1 C5 C4 -0.6(4) . . . . ?
U1 N1 C5 C4 177.5(2) . . . . ?
C3 C4 C5 N1 0.8(4) . . . . ?
C10 N2 C6 C7 -1.5(4) . . . . ?
U1 N2 C6 C7 163.0(2) . . . . ?
N2 C6 C7 C8 -0.8(4) . . . . ?
C6 C7 C8 C9 2.1(4) . . . . ?
C7 C8 C9 C10 -1.3(4) . . . . ?
C6 N2 C10 C9 2.4(4) . . . . ?
U1 N2 C10 C9 -163.3(2) . . . . ?
C8 C9 C10 N2 -1.1(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998

_refine_diff_density_max         0.84
_refine_diff_density_min         -0.36
_refine_diff_density_rms         0.09
_database_code_depnum_ccdc_archive 'CCDC 993182'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_7

_refine_special_details          
; 
Highly disordered lattice solvent molecules (110 electrons per unit cell)
were accounted for using the PLATON SQUEEZE procedure (P. v.d. Sluis &
A.L. Spek, Acta Cryst. 1990, A46, 194-201). The total volume of the void
was 388 Å**3, equating to 3 molecules of THF per unit cell. 
Although solvent atoms were not included in the refinement model they 
are included in the formulae and in the calculation of the formula 
weight, density, mu, F(000), etc. 
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H99 Cl4 Li2 N3 O7.50 P2 Si2 U'
_chemical_formula_sum            'C62 H99 Cl4 Li2 N3 O7.50 P2 Si2 U'
_chemical_formula_weight         1518.27

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'
P P 0.1023 0.0942 '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'
Si Si 0.0817 0.0704 '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'
Li Li -0.0003 0.0001 '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

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

_cell_length_a                   12.9867(8)
_cell_length_b                   14.3960(9)
_cell_length_c                   20.5254(13)
_cell_angle_alpha                84.5290(10)
_cell_angle_beta                 79.2790(10)
_cell_angle_gamma                68.5980(10)
_cell_volume                     3508.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    16794
_cell_measurement_theta_min      2.12
_cell_measurement_theta_max      27.26

_exptl_crystal_description       Plate
_exptl_crystal_colour            Green
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1552
_exptl_absorpt_coefficient_mu    2.595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.31
_exptl_absorpt_correction_T_max  0.43
_exptl_absorpt_process_details   'SADABS 2007/2'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART1000 CCD area detector'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 8.192
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        0
_diffrn_reflns_number            30701
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.85
_diffrn_reflns_theta_max         27.28
_reflns_number_total             15392
_reflns_number_gt                13241
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_cell_refinement       'Bruker SAINT version 6.36A (Bruker, 2002)'
_computing_data_reduction        'Bruker SAINT; SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    ' ? '
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    ' ? '
_computing_publication_material  'enCIFer(Allen et al.,2004);PLATON(Spek,2003)'

_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)+(0.0326P)²+3.9645P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    geom
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15392
_refine_ls_number_parameters     839
_refine_ls_number_restraints     956
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0320
_refine_ls_wR_factor_ref         0.0755
_refine_ls_wR_factor_gt          0.0725
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.044
_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 1.848441(10) -0.187369(9) 1.725964(6) 0.01913(4) Uani 1 1 d U . .
Cl1 Cl 1.83754(9) -0.36825(6) 1.72692(5) 0.0399(2) Uani 1 1 d U . .
Cl2 Cl 1.99969(7) -0.26974(7) 1.80429(4) 0.0345(2) Uani 1 1 d U . .
Cl3 Cl 2.01655(7) -0.21556(8) 1.62445(4) 0.0403(2) Uani 1 1 d U . .
Cl4 Cl 1.49174(9) 0.33169(8) 1.73581(5) 0.0528(3) Uani 1 1 d U . .
C1 C 1.6859(2) -0.0116(2) 1.73094(14) 0.0143(5) Uani 1 1 d U . .
N1 N 1.7135(2) -0.1497(2) 1.64619(14) 0.0250(6) Uani 1 1 d U . .
N2 N 1.7100(2) -0.16092(19) 1.82524(12) 0.0179(5) Uani 1 1 d U . .
P1 P 1.64618(6) -0.03372(6) 1.65903(4) 0.01596(15) Uani 1 1 d U . .
P2 P 1.63976(6) -0.04461(6) 1.81243(4) 0.01410(15) Uani 1 1 d U . .
Si1 Si 1.71684(12) -0.22159(8) 1.58124(6) 0.0481(3) Uani 1 1 d U . .
Si2 Si 1.67853(8) -0.24108(7) 1.88867(5) 0.02328(19) Uani 1 1 d U . .
C2 C 1.6859(2) 0.0401(2) 1.58932(15) 0.0185(6) Uani 1 1 d U . .
C3 C 1.7980(3) 0.0103(3) 1.55960(16) 0.0319(8) Uani 1 1 d U . .
H3A H 1.8525 -0.0437 1.5787 0.038 Uiso 1 1 calc R . .
C4 C 1.8307(3) 0.0584(3) 1.50256(17) 0.0370(9) Uani 1 1 d U . .
H4A H 1.9077 0.0382 1.4834 0.044 Uiso 1 1 calc R . .
C5 C 1.7527(3) 0.1357(3) 1.47316(17) 0.0322(8) Uani 1 1 d U . .
H5A H 1.7754 0.1675 1.4334 0.039 Uiso 1 1 calc R . .
C6 C 1.6416(3) 0.1661(3) 1.50207(18) 0.0325(8) Uani 1 1 d U . .
H6A H 1.5875 0.2194 1.4822 0.039 Uiso 1 1 calc R . .
C7 C 1.6081(3) 0.1194(3) 1.56012(17) 0.0258(7) Uani 1 1 d U . .
H7A H 1.5315 0.1419 1.5801 0.031 Uiso 1 1 calc R . .
C8 C 1.4950(3) 0.0118(2) 1.66776(15) 0.0198(6) Uani 1 1 d U . .
C9 C 1.4380(3) 0.1024(3) 1.69879(15) 0.0222(7) Uani 1 1 d U . .
H9A H 1.4788 0.1360 1.7147 0.027 Uiso 1 1 calc R . .
C10 C 1.3220(3) 0.1441(3) 1.70672(17) 0.0335(8) Uani 1 1 d U . .
H10A H 1.2831 0.2061 1.7278 0.040 Uiso 1 1 calc R . .
C11 C 1.2636(3) 0.0939(4) 1.68346(19) 0.0406(10) Uani 1 1 d U . .
H11A H 1.1840 0.1214 1.6896 0.049 Uiso 1 1 calc R . .
C12 C 1.3186(3) 0.0052(3) 1.65179(19) 0.0381(9) Uani 1 1 d U . .
H12A H 1.2777 -0.0277 1.6353 0.046 Uiso 1 1 calc R . .
C13 C 1.4351(3) -0.0361(3) 1.64410(17) 0.0287(7) Uani 1 1 d U . .
H13A H 1.4737 -0.0977 1.6225 0.034 Uiso 1 1 calc R . .
C14 C 1.6594(3) -0.1431(3) 1.50930(19) 0.0381(9) Uani 1 1 d U . .
H14A H 1.7078 -0.1056 1.4897 0.057 Uiso 1 1 calc R . .
H14B H 1.5836 -0.0964 1.5245 0.057 Uiso 1 1 calc R . .
H14C H 1.6566 -0.1861 1.4759 0.057 Uiso 1 1 calc R . .
C15 C 1.8616(5) -0.3034(4) 1.5483(3) 0.100(2) Uani 1 1 d U . .
H15A H 1.9050 -0.2621 1.5274 0.149 Uiso 1 1 calc R . .
H15B H 1.8591 -0.3471 1.5153 0.149 Uiso 1 1 calc R . .
H15C H 1.8970 -0.3440 1.5847 0.149 Uiso 1 1 calc R . .
C16 C 1.6355(6) -0.3035(4) 1.6106(3) 0.090(2) Uani 1 1 d U . .
H16A H 1.6694 -0.3496 1.6455 0.134 Uiso 1 1 calc R . .
H16B H 1.6357 -0.3418 1.5735 0.134 Uiso 1 1 calc R . .
H16C H 1.5581 -0.2628 1.6284 0.134 Uiso 1 1 calc R . .
C17 C 1.4907(2) -0.0234(2) 1.83168(15) 0.0176(6) Uani 1 1 d U . .
C18 C 1.4163(3) 0.0487(2) 1.87578(15) 0.0214(6) Uani 1 1 d U . .
H18A H 1.4425 0.0914 1.8952 0.026 Uiso 1 1 calc R . .
C19 C 1.3047(3) 0.0581(3) 1.89122(17) 0.0268(7) Uani 1 1 d U . .
H19A H 1.2547 0.1068 1.9216 0.032 Uiso 1 1 calc R . .
C20 C 1.2659(3) -0.0024(3) 1.86285(17) 0.0292(8) Uani 1 1 d U . .
H20A H 1.1889 0.0053 1.8730 0.035 Uiso 1 1 calc R . .
C21 C 1.3387(3) -0.0748(3) 1.81940(17) 0.0274(7) Uani 1 1 d U . .
H21A H 1.3117 -0.1169 1.7999 0.033 Uiso 1 1 calc R . .
C22 C 1.4509(3) -0.0858(2) 1.80441(16) 0.0207(6) Uani 1 1 d U . .
H22A H 1.5011 -0.1363 1.7753 0.025 Uiso 1 1 calc R . .
C23 C 1.6635(2) 0.0382(2) 1.86371(14) 0.0168(6) Uani 1 1 d U . .
C24 C 1.6159(3) 0.1406(2) 1.85195(15) 0.0199(6) Uani 1 1 d U . .
H24A H 1.5724 0.1654 1.8174 0.024 Uiso 1 1 calc R . .
C25 C 1.6321(3) 0.2068(3) 1.89084(17) 0.0292(7) Uani 1 1 d U . .
H25A H 1.6004 0.2767 1.8827 0.035 Uiso 1 1 calc R . .
C26 C 1.6948(3) 0.1696(3) 1.94152(17) 0.0308(8) Uani 1 1 d U . .
H26A H 1.7041 0.2145 1.9690 0.037 Uiso 1 1 calc R . .
C27 C 1.7436(3) 0.0684(3) 1.95251(16) 0.0264(7) Uani 1 1 d U . .
H27A H 1.7881 0.0439 1.9866 0.032 Uiso 1 1 calc R . .
C28 C 1.7282(3) 0.0016(2) 1.91366(15) 0.0203(6) Uani 1 1 d U . .
H28A H 1.7616 -0.0683 1.9213 0.024 Uiso 1 1 calc R . .
C29 C 1.5933(3) -0.1724(3) 1.96495(18) 0.0340(8) Uani 1 1 d U . .
H29A H 1.6360 -0.1389 1.9820 0.051 Uiso 1 1 calc R . .
H29B H 1.5760 -0.2197 1.9988 0.051 Uiso 1 1 calc R . .
H29C H 1.5234 -0.1225 1.9540 0.051 Uiso 1 1 calc R . .
C30 C 1.8092(3) -0.3365(3) 1.9123(2) 0.0362(9) Uani 1 1 d U . .
H30A H 1.8502 -0.3035 1.9313 0.054 Uiso 1 1 calc R . .
H30B H 1.8563 -0.3723 1.8728 0.054 Uiso 1 1 calc R . .
H30C H 1.7897 -0.3840 1.9451 0.054 Uiso 1 1 calc R . .
C31 C 1.5972(4) -0.3104(3) 1.8627(2) 0.0395(10) Uani 1 1 d U . .
H31A H 1.5173 -0.2692 1.8696 0.059 Uiso 1 1 calc R . .
H31B H 1.6087 -0.3727 1.8892 0.059 Uiso 1 1 calc R . .
H31C H 1.6229 -0.3258 1.8156 0.059 Uiso 1 1 calc R . .
C32 C 1.7714(2) 0.0389(2) 1.72232(14) 0.0163(6) Uani 1 1 d U A .
N3 N 1.8706(2) -0.0269(2) 1.73312(12) 0.0192(5) Uani 1 1 d U . .
O1 O 1.74708(18) 0.12864(16) 1.70570(11) 0.0205(5) Uani 1 1 d U . .
C33 C 1.9639(3) 0.0123(3) 1.73014(16) 0.0263(7) Uani 1 1 d U . .
C34 C 1.9319(3) 0.0908(3) 1.78287(17) 0.0303(8) Uani 1 1 d U . .
H34A H 1.9138 0.0617 1.8267 0.045 Uiso 1 1 calc R . .
H34B H 1.8665 0.1480 1.7731 0.045 Uiso 1 1 calc R . .
H34C H 1.9949 0.1130 1.7825 0.045 Uiso 1 1 calc R . .
C35 C 2.0680(3) -0.0721(3) 1.74550(19) 0.0365(9) Uani 1 1 d U . .
H35A H 2.0521 -0.1006 1.7899 0.055 Uiso 1 1 calc R . .
H35B H 2.1288 -0.0465 1.7440 0.055 Uiso 1 1 calc R . .
H35C H 2.0906 -0.1239 1.7126 0.055 Uiso 1 1 calc R . .
C36 C 1.9903(3) 0.0532(3) 1.65965(17) 0.0343(9) Uani 1 1 d U . .
H36A H 2.0106 0.0002 1.6279 0.051 Uiso 1 1 calc R . .
H36B H 2.0529 0.0767 1.6570 0.051 Uiso 1 1 calc R . .
H36C H 1.9241 0.1088 1.6491 0.051 Uiso 1 1 calc R . .
Li1 Li 1.6827(6) 0.2655(5) 1.6932(3) 0.0352(13) Uani 1 1 d U A .
O2 O 1.7039(3) 0.3144(2) 1.60058(14) 0.0556(8) Uani 1 1 d U . .
C37 C 1.8094(5) 0.3086(4) 1.5609(2) 0.0585(12) Uani 1 1 d U A .
H37A H 1.8344 0.2545 1.5288 0.070 Uiso 1 1 calc R . .
H37B H 1.8673 0.2949 1.5894 0.070 Uiso 1 1 calc R . .
C38 C 1.7907(7) 0.4072(5) 1.5254(3) 0.0937(18) Uani 1 1 d U . .
H38A H 1.8421 0.4010 1.4826 0.112 Uiso 1 1 calc R A .
H38B H 1.7996 0.4559 1.5528 0.112 Uiso 1 1 calc R . .
C39 C 1.6717(6) 0.4355(5) 1.5154(3) 0.0822(16) Uani 1 1 d U A .
H39A H 1.6360 0.5086 1.5089 0.099 Uiso 1 1 calc R . .
H39B H 1.6664 0.4017 1.4771 0.099 Uiso 1 1 calc R . .
C40 C 1.6205(6) 0.3997(4) 1.5787(3) 0.0834(18) Uani 1 1 d U A .
H40A H 1.5934 0.4522 1.6121 0.100 Uiso 1 1 calc R . .
H40B H 1.5561 0.3826 1.5717 0.100 Uiso 1 1 calc R . .
O3 O 1.7543(3) 0.3434(2) 1.73412(15) 0.0516(8) Uani 1 1 d U . .
C41 C 1.8677(5) 0.3407(4) 1.7183(2) 0.0574(12) Uani 1 1 d U A .
H41A H 1.8745 0.3913 1.6832 0.069 Uiso 1 1 calc R . .
H41B H 1.9193 0.2740 1.7030 0.069 Uiso 1 1 calc R . .
C42 C 1.8939(6) 0.3641(4) 1.7830(3) 0.0796(16) Uani 1 1 d U . .
H42A H 1.9429 0.3028 1.8035 0.095 Uiso 1 1 calc R A .
H42B H 1.9318 0.4136 1.7750 0.095 Uiso 1 1 calc R . .
C43 C 1.7827(7) 0.4056(4) 1.8268(3) 0.0946(19) Uani 1 1 d U A .
H43A H 1.7732 0.4700 1.8450 0.114 Uiso 1 1 calc R . .
H43B H 1.7745 0.3584 1.8641 0.114 Uiso 1 1 calc R . .
C44 C 1.6997(6) 0.4195(4) 1.7815(3) 0.0708(14) Uani 1 1 d U A .
H44A H 1.6301 0.4119 1.8064 0.085 Uiso 1 1 calc R . .
H44B H 1.6805 0.4864 1.7593 0.085 Uiso 1 1 calc R . .
Li2 Li 1.3041(10) 0.4358(9) 1.7279(6) 0.0242(18) Uani 0.496(3) 1 d PU A 1
O4 O 1.2880(7) 0.5673(6) 1.7462(4) 0.0296(13) Uani 0.496(3) 1 d PDU A 1
C45 C 1.2923(13) 0.6457(10) 1.6969(6) 0.0352(18) Uani 0.496(3) 1 d PDU A 1
H45A H 1.2200 0.6766 1.6803 0.042 Uiso 0.496(3) 1 calc PR A 1
H45B H 1.3526 0.6188 1.6589 0.042 Uiso 0.496(3) 1 calc PR A 1
C46 C 1.3163(8) 0.7218(6) 1.7332(5) 0.0463(16) Uani 0.496(3) 1 d PDU A 1
H46A H 1.3594 0.7568 1.7024 0.056 Uiso 0.496(3) 1 calc PR A 1
H46B H 1.2459 0.7717 1.7549 0.056 Uiso 0.496(3) 1 calc PR A 1
C47 C 1.3847(9) 0.6575(7) 1.7838(6) 0.052(2) Uani 0.496(3) 1 d PDU A 1
H47A H 1.3813 0.6967 1.8218 0.062 Uiso 0.496(3) 1 calc PR A 1
H47B H 1.4639 0.6236 1.7638 0.062 Uiso 0.496(3) 1 calc PR A 1
C48 C 1.3241(7) 0.5829(6) 1.8045(4) 0.0387(15) Uani 0.496(3) 1 d PDU A 1
H48A H 1.3755 0.5194 1.8212 0.046 Uiso 0.496(3) 1 calc PR A 1
H48B H 1.2590 0.6105 1.8399 0.046 Uiso 0.496(3) 1 calc PR A 1
O5 O 1.2503(4) 0.4505(4) 1.6441(2) 0.0233(10) Uani 0.496(3) 1 d PDU A 1
C49 C 1.1327(5) 0.5146(5) 1.6472(4) 0.0288(14) Uani 0.496(3) 1 d PDU A 1
H49A H 1.1264 0.5788 1.6231 0.035 Uiso 0.496(3) 1 calc PR A 1
H49B H 1.0962 0.5285 1.6939 0.035 Uiso 0.496(3) 1 calc PR A 1
C50 C 1.0770(6) 0.4573(5) 1.6145(4) 0.0249(14) Uani 0.496(3) 1 d PDU A 1
H50A H 0.9995 0.4684 1.6373 0.030 Uiso 0.496(3) 1 calc PR A 1
H50B H 1.0762 0.4764 1.5669 0.030 Uiso 0.496(3) 1 calc PR A 1
C51 C 1.1549(5) 0.3488(5) 1.6240(4) 0.0251(13) Uani 0.496(3) 1 d PDU A 1
H51A H 1.1385 0.3226 1.6696 0.030 Uiso 0.496(3) 1 calc PR A 1
H51B H 1.1495 0.3045 1.5918 0.030 Uiso 0.496(3) 1 calc PR A 1
C52 C 1.2696(6) 0.3607(5) 1.6108(3) 0.0241(13) Uani 0.496(3) 1 d PDU A 1
H52A H 1.3265 0.3027 1.6292 0.029 Uiso 0.496(3) 1 calc PR A 1
H52B H 1.2950 0.3676 1.5626 0.029 Uiso 0.496(3) 1 calc PR A 1
O6 O 1.2013(4) 0.3990(3) 1.8000(2) 0.0264(11) Uani 0.496(3) 1 d PDU A 1
C53 C 1.2362(7) 0.3113(5) 1.8420(3) 0.0342(15) Uani 0.496(3) 1 d PDU A 1
H53A H 1.3148 0.2688 1.8261 0.041 Uiso 0.496(3) 1 calc PR A 1
H53B H 1.1875 0.2717 1.8434 0.041 Uiso 0.496(3) 1 calc PR A 1
C54 C 1.2247(10) 0.3516(7) 1.9103(4) 0.055(2) Uani 0.496(3) 1 d PDU A 1
H54A H 1.2930 0.3640 1.9150 0.066 Uiso 0.496(3) 1 calc PR A 1
H54B H 1.2107 0.3045 1.9461 0.066 Uiso 0.496(3) 1 calc PR A 1
C55 C 1.1236(9) 0.4495(8) 1.9120(4) 0.050(2) Uani 0.496(3) 1 d PDU A 1
H55A H 1.1397 0.5042 1.9287 0.060 Uiso 0.496(3) 1 calc PR A 1
H55B H 1.0566 0.4419 1.9405 0.060 Uiso 0.496(3) 1 calc PR A 1
C56 C 1.1060(6) 0.4701(5) 1.8394(3) 0.0325(15) Uani 0.496(3) 1 d PDU A 1
H56A H 1.0357 0.4619 1.8338 0.039 Uiso 0.496(3) 1 calc PR A 1
H56B H 1.1010 0.5391 1.8254 0.039 Uiso 0.496(3) 1 calc PR A 1
Li2A Li 1.3298(10) 0.4474(9) 1.7640(6) 0.0273(18) Uani 0.504(3) 1 d PU A 2
O4A O 1.3100(6) 0.5843(6) 1.7577(4) 0.0315(14) Uani 0.504(3) 1 d PDU A 2
C45A C 1.2757(13) 0.6461(11) 1.7005(7) 0.038(2) Uani 0.504(3) 1 d PDU A 2
H45C H 1.1974 0.6929 1.7113 0.046 Uiso 0.504(3) 1 calc PR A 2
H45D H 1.2806 0.6045 1.6635 0.046 Uiso 0.504(3) 1 calc PR A 2
C46A C 1.3554(7) 0.7034(7) 1.6815(4) 0.0439(17) Uani 0.504(3) 1 d PDU A 2
H46C H 1.3156 0.7753 1.6899 0.053 Uiso 0.504(3) 1 calc PR A 2
H46D H 1.3890 0.6955 1.6340 0.053 Uiso 0.504(3) 1 calc PR A 2
C47A C 1.4459(7) 0.6576(6) 1.7255(4) 0.0409(16) Uani 0.504(3) 1 d PDU A 2
H47C H 1.4719 0.7086 1.7386 0.049 Uiso 0.504(3) 1 calc PR A 2
H47D H 1.5109 0.6033 1.7029 0.049 Uiso 0.504(3) 1 calc PR A 2
C48A C 1.3831(8) 0.6170(7) 1.7857(4) 0.0430(18) Uani 0.504(3) 1 d PDU A 2
H48C H 1.4359 0.5608 1.8083 0.052 Uiso 0.504(3) 1 calc PR A 2
H48D H 1.3400 0.6700 1.8180 0.052 Uiso 0.504(3) 1 calc PR A 2
O5A O 1.2412(4) 0.4254(4) 1.7055(2) 0.0295(11) Uani 0.504(3) 1 d PDU A 2
C49A C 1.1207(5) 0.4653(6) 1.7127(3) 0.0363(16) Uani 0.504(3) 1 d PDU A 2
H49C H 1.0904 0.5314 1.7332 0.044 Uiso 0.504(3) 1 calc PR A 2
H49D H 1.0880 0.4199 1.7407 0.044 Uiso 0.504(3) 1 calc PR A 2
C50A C 1.0938(6) 0.4745(7) 1.6426(4) 0.0350(16) Uani 0.504(3) 1 d PDU A 2
H50C H 1.0891 0.5405 1.6217 0.042 Uiso 0.504(3) 1 calc PR A 2
H50D H 1.0226 0.4640 1.6425 0.042 Uiso 0.504(3) 1 calc PR A 2
C51A C 1.1945(6) 0.3903(6) 1.6074(4) 0.0319(14) Uani 0.504(3) 1 d PDU A 2
H51C H 1.1857 0.3247 1.6170 0.038 Uiso 0.504(3) 1 calc PR A 2
H51D H 1.2061 0.4029 1.5588 0.038 Uiso 0.504(3) 1 calc PR A 2
C52A C 1.2896(6) 0.3964(7) 1.6382(3) 0.0307(15) Uani 0.504(3) 1 d PDU A 2
H52C H 1.3515 0.3309 1.6372 0.037 Uiso 0.504(3) 1 calc PR A 2
H52D H 1.3192 0.4466 1.6139 0.037 Uiso 0.504(3) 1 calc PR A 2
O6A O 1.2722(4) 0.4307(3) 1.8554(2) 0.0314(11) Uani 0.504(3) 1 d PDU A 2
C53A C 1.2790(6) 0.3330(5) 1.8815(4) 0.0386(17) Uani 0.504(3) 1 d PDU A 2
H53C H 1.3112 0.3181 1.9230 0.046 Uiso 0.504(3) 1 calc PR A 2
H53D H 1.3261 0.2815 1.8489 0.046 Uiso 0.504(3) 1 calc PR A 2
C54A C 1.1588(6) 0.3360(6) 1.8946(5) 0.0439(17) Uani 0.504(3) 1 d PDU A 2
H54C H 1.1458 0.2968 1.9355 0.053 Uiso 0.504(3) 1 calc PR A 2
H54D H 1.1432 0.3075 1.8571 0.053 Uiso 0.504(3) 1 calc PR A 2
C55A C 1.0828(7) 0.4454(6) 1.9023(5) 0.041(2) Uani 0.504(3) 1 d PDU A 2
H55C H 1.0351 0.4571 1.9466 0.049 Uiso 0.504(3) 1 calc PR A 2
H55D H 1.0348 0.4685 1.8675 0.049 Uiso 0.504(3) 1 calc PR A 2
C56A C 1.1717(6) 0.4960(6) 1.8939(4) 0.0406(17) Uani 0.504(3) 1 d PDU A 2
H56C H 1.1447 0.5618 1.8708 0.049 Uiso 0.504(3) 1 calc PR A 2
H56D H 1.1867 0.5060 1.9378 0.049 Uiso 0.504(3) 1 calc PR A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 N2 2.411(3) . ?
U1 N3 2.451(3) . ?
U1 N1 2.500(3) . ?
U1 C1 2.634(3) . ?
U1 Cl2 2.6382(8) . ?
U1 Cl1 2.6569(10) . ?
U1 Cl3 2.6635(9) . ?
Cl4 Li2A 2.169(12) . ?
Cl4 Li1 2.335(7) . ?
Cl4 Li2 2.376(12) . ?
C1 C32 1.512(4) . ?
C1 P1 1.743(3) . ?
C1 P2 1.751(3) . ?
N1 P1 1.598(3) . ?
N1 Si1 1.749(3) . ?
N2 P2 1.611(3) . ?
N2 Si2 1.747(3) . ?
P1 C8 1.808(3) . ?
P1 C2 1.810(3) . ?
P2 C23 1.803(3) . ?
P2 C17 1.818(3) . ?
Si1 C16 1.846(6) . ?
Si1 C15 1.855(6) . ?
Si1 C14 1.868(4) . ?
Si2 C31 1.865(4) . ?
Si2 C30 1.865(4) . ?
Si2 C29 1.872(4) . ?
C2 C7 1.392(5) . ?
C2 C3 1.393(4) . ?
C3 C4 1.381(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.380(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.376(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.388(5) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C13 1.384(5) . ?
C8 C9 1.391(5) . ?
C9 C10 1.387(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.389(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.372(6) . ?
C11 H11A 0.9500 . ?
C12 C13 1.392(5) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C22 1.389(4) . ?
C17 C18 1.397(4) . ?
C18 C19 1.384(4) . ?
C18 H18A 0.9500 . ?
C19 C20 1.370(5) . ?
C19 H19A 0.9500 . ?
C20 C21 1.386(5) . ?
C20 H20A 0.9500 . ?
C21 C22 1.385(4) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C23 C28 1.389(4) . ?
C23 C24 1.392(4) . ?
C24 C25 1.393(5) . ?
C24 H24A 0.9500 . ?
C25 C26 1.387(5) . ?
C25 H25A 0.9500 . ?
C26 C27 1.375(5) . ?
C26 H26A 0.9500 . ?
C27 C28 1.396(5) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
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 O1 1.242(4) . ?
C32 N3 1.334(4) . ?
N3 C33 1.501(4) . ?
O1 Li1 1.852(7) . ?
C33 C35 1.514(5) . ?
C33 C34 1.531(5) . ?
C33 C36 1.535(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
Li1 O2 1.968(7) . ?
Li1 O3 2.014(7) . ?
O2 C40 1.410(6) . ?
O2 C37 1.436(6) . ?
C37 C38 1.491(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.496(9) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.481(7) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
O3 C44 1.424(6) . ?
O3 C41 1.435(6) . ?
C41 C42 1.527(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.497(10) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.500(9) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
Li2 O4 1.893(13) . ?
Li2 O5 1.939(13) . ?
Li2 O6 1.971(13) . ?
O4 C48 1.428(7) . ?
O4 C45 1.453(8) . ?
C45 C46 1.531(9) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.513(8) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.535(8) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
O5 C52 1.441(6) . ?
O5 C49 1.461(6) . ?
C49 C50 1.541(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.538(7) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.533(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
O6 C53 1.436(6) . ?
O6 C56 1.447(6) . ?
C53 C54 1.529(8) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.534(8) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.534(8) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
Li2A O4A 1.887(14) . ?
Li2A O6A 1.913(13) . ?
Li2A O5A 1.928(13) . ?
O4A C48A 1.427(8) . ?
O4A C45A 1.441(8) . ?
C45A C46A 1.522(9) . ?
C45A H45C 0.9900 . ?
C45A H45D 0.9900 . ?
C46A C47A 1.532(8) . ?
C46A H46C 0.9900 . ?
C46A H46D 0.9900 . ?
C47A C48A 1.539(8) . ?
C47A H47C 0.9900 . ?
C47A H47D 0.9900 . ?
C48A H48C 0.9900 . ?
C48A H48D 0.9900 . ?
O5A C49A 1.440(6) . ?
O5A C52A 1.441(7) . ?
C49A C50A 1.525(8) . ?
C49A H49C 0.9900 . ?
C49A H49D 0.9900 . ?
C50A C51A 1.536(7) . ?
C50A H50C 0.9900 . ?
C50A H50D 0.9900 . ?
C51A C52A 1.520(8) . ?
C51A H51C 0.9900 . ?
C51A H51D 0.9900 . ?
C52A H52C 0.9900 . ?
C52A H52D 0.9900 . ?
O6A C53A 1.434(7) . ?
O6A C56A 1.440(7) . ?
C53A C54A 1.518(8) . ?
C53A H53C 0.9900 . ?
C53A H53D 0.9900 . ?
C54A C55A 1.528(8) . ?
C54A H54C 0.9900 . ?
C54A H54D 0.9900 . ?
C55A C56A 1.553(8) . ?
C55A H55C 0.9900 . ?
C55A H55D 0.9900 . ?
C56A H56C 0.9900 . ?
C56A H56D 0.9900 . ?

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 N3 92.91(8) . . ?
N2 U1 N1 96.19(9) . . ?
N3 U1 N1 103.20(9) . . ?
N2 U1 C1 65.11(9) . . ?
N3 U1 C1 54.55(8) . . ?
N1 U1 C1 62.02(9) . . ?
N2 U1 Cl2 86.58(6) . . ?
N3 U1 Cl2 89.38(6) . . ?
N1 U1 Cl2 166.92(7) . . ?
C1 U1 Cl2 130.07(7) . . ?
N2 U1 Cl1 86.19(7) . . ?
N3 U1 Cl1 174.44(6) . . ?
N1 U1 Cl1 82.35(7) . . ?
C1 U1 Cl1 129.41(7) . . ?
Cl2 U1 Cl1 85.09(3) . . ?
N2 U1 Cl3 173.83(6) . . ?
N3 U1 Cl3 84.14(6) . . ?
N1 U1 Cl3 89.77(7) . . ?
C1 U1 Cl3 116.83(7) . . ?
Cl2 U1 Cl3 87.97(3) . . ?
Cl1 U1 Cl3 96.22(4) . . ?
Li2A Cl4 Li1 156.7(4) . . ?
Li2A Cl4 Li2 22.7(4) . . ?
Li1 Cl4 Li2 152.4(3) . . ?
C32 C1 P1 116.9(2) . . ?
C32 C1 P2 116.2(2) . . ?
P1 C1 P2 126.83(17) . . ?
C32 C1 U1 89.98(17) . . ?
P1 C1 U1 91.41(12) . . ?
P2 C1 U1 87.23(11) . . ?
P1 N1 Si1 129.55(17) . . ?
P1 N1 U1 100.08(12) . . ?
Si1 N1 U1 128.62(14) . . ?
P2 N2 Si2 127.94(16) . . ?
P2 N2 U1 98.51(12) . . ?
Si2 N2 U1 133.15(13) . . ?
N1 P1 C1 104.77(14) . . ?
N1 P1 C8 118.37(16) . . ?
C1 P1 C8 109.82(14) . . ?
N1 P1 C2 109.75(15) . . ?
C1 P1 C2 111.14(14) . . ?
C8 P1 C2 103.08(14) . . ?
N2 P2 C1 108.01(14) . . ?
N2 P2 C23 113.82(14) . . ?
C1 P2 C23 105.00(14) . . ?
N2 P2 C17 109.41(14) . . ?
C1 P2 C17 114.68(14) . . ?
C23 P2 C17 106.01(14) . . ?
N1 Si1 C16 110.1(2) . . ?
N1 Si1 C15 112.06(19) . . ?
C16 Si1 C15 107.1(3) . . ?
N1 Si1 C14 112.31(16) . . ?
C16 Si1 C14 108.8(2) . . ?
C15 Si1 C14 106.2(2) . . ?
N2 Si2 C31 111.65(16) . . ?
N2 Si2 C30 110.91(16) . . ?
C31 Si2 C30 106.83(19) . . ?
N2 Si2 C29 112.10(15) . . ?
C31 Si2 C29 107.16(19) . . ?
C30 Si2 C29 107.93(18) . . ?
C7 C2 C3 118.3(3) . . ?
C7 C2 P1 122.9(2) . . ?
C3 C2 P1 118.5(3) . . ?
C4 C3 C2 120.6(3) . . ?
C4 C3 H3A 119.7 . . ?
C2 C3 H3A 119.7 . . ?
C5 C4 C3 120.7(3) . . ?
C5 C4 H4A 119.7 . . ?
C3 C4 H4A 119.7 . . ?
C6 C5 C4 119.4(3) . . ?
C6 C5 H5A 120.3 . . ?
C4 C5 H5A 120.3 . . ?
C5 C6 C7 120.4(3) . . ?
C5 C6 H6A 119.8 . . ?
C7 C6 H6A 119.8 . . ?
C6 C7 C2 120.6(3) . . ?
C6 C7 H7A 119.7 . . ?
C2 C7 H7A 119.7 . . ?
C13 C8 C9 119.5(3) . . ?
C13 C8 P1 124.2(3) . . ?
C9 C8 P1 116.3(2) . . ?
C10 C9 C8 120.5(3) . . ?
C10 C9 H9A 119.8 . . ?
C8 C9 H9A 119.8 . . ?
C9 C10 C11 119.1(4) . . ?
C9 C10 H10A 120.5 . . ?
C11 C10 H10A 120.5 . . ?
C12 C11 C10 121.2(3) . . ?
C12 C11 H11A 119.4 . . ?
C10 C11 H11A 119.4 . . ?
C11 C12 C13 119.4(4) . . ?
C11 C12 H12A 120.3 . . ?
C13 C12 H12A 120.3 . . ?
C8 C13 C12 120.5(4) . . ?
C8 C13 H13A 119.8 . . ?
C12 C13 H13A 119.8 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 119.0(3) . . ?
C22 C17 P2 118.2(2) . . ?
C18 C17 P2 122.7(2) . . ?
C19 C18 C17 120.2(3) . . ?
C19 C18 H18A 119.9 . . ?
C17 C18 H18A 119.9 . . ?
C20 C19 C18 120.3(3) . . ?
C20 C19 H19A 119.8 . . ?
C18 C19 H19A 119.8 . . ?
C19 C20 C21 120.2(3) . . ?
C19 C20 H20A 119.9 . . ?
C21 C20 H20A 119.9 . . ?
C22 C21 C20 119.9(3) . . ?
C22 C21 H21A 120.0 . . ?
C20 C21 H21A 120.0 . . ?
C21 C22 C17 120.4(3) . . ?
C21 C22 H22A 119.8 . . ?
C17 C22 H22A 119.8 . . ?
C28 C23 C24 120.1(3) . . ?
C28 C23 P2 121.4(2) . . ?
C24 C23 P2 118.5(2) . . ?
C23 C24 C25 120.0(3) . . ?
C23 C24 H24A 120.0 . . ?
C25 C24 H24A 120.0 . . ?
C26 C25 C24 119.4(3) . . ?
C26 C25 H25A 120.3 . . ?
C24 C25 H25A 120.3 . . ?
C27 C26 C25 120.8(3) . . ?
C27 C26 H26A 119.6 . . ?
C25 C26 H26A 119.6 . . ?
C26 C27 C28 120.2(3) . . ?
C26 C27 H27A 119.9 . . ?
C28 C27 H27A 119.9 . . ?
C23 C28 C27 119.5(3) . . ?
C23 C28 H28A 120.3 . . ?
C27 C28 H28A 120.3 . . ?
Si2 C29 H29A 109.5 . . ?
Si2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si2 C30 H30A 109.5 . . ?
Si2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si2 C31 H31A 109.5 . . ?
Si2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O1 C32 N3 128.3(3) . . ?
O1 C32 C1 121.6(3) . . ?
N3 C32 C1 110.1(3) . . ?
C32 N3 C33 117.1(3) . . ?
C32 N3 U1 102.65(19) . . ?
C33 N3 U1 138.3(2) . . ?
C32 O1 Li1 167.8(3) . . ?
N3 C33 C35 109.4(3) . . ?
N3 C33 C34 109.9(3) . . ?
C35 C33 C34 107.5(3) . . ?
N3 C33 C36 109.1(3) . . ?
C35 C33 C36 108.3(3) . . ?
C34 C33 C36 112.6(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O1 Li1 O2 114.9(3) . . ?
O1 Li1 O3 113.6(4) . . ?
O2 Li1 O3 99.2(3) . . ?
O1 Li1 Cl4 114.2(3) . . ?
O2 Li1 Cl4 107.8(3) . . ?
O3 Li1 Cl4 105.5(3) . . ?
C40 O2 C37 107.7(4) . . ?
C40 O2 Li1 119.7(4) . . ?
C37 O2 Li1 125.5(4) . . ?
O2 C37 C38 106.4(5) . . ?
O2 C37 H37A 110.4 . . ?
C38 C37 H37A 110.4 . . ?
O2 C37 H37B 110.4 . . ?
C38 C37 H37B 110.4 . . ?
H37A C37 H37B 108.6 . . ?
C37 C38 C39 101.1(5) . . ?
C37 C38 H38A 111.6 . . ?
C39 C38 H38A 111.6 . . ?
C37 C38 H38B 111.6 . . ?
C39 C38 H38B 111.6 . . ?
H38A C38 H38B 109.4 . . ?
C40 C39 C38 101.9(5) . . ?
C40 C39 H39A 111.4 . . ?
C38 C39 H39A 111.4 . . ?
C40 C39 H39B 111.4 . . ?
C38 C39 H39B 111.4 . . ?
H39A C39 H39B 109.3 . . ?
O2 C40 C39 107.3(5) . . ?
O2 C40 H40A 110.2 . . ?
C39 C40 H40A 110.2 . . ?
O2 C40 H40B 110.2 . . ?
C39 C40 H40B 110.2 . . ?
H40A C40 H40B 108.5 . . ?
C44 O3 C41 105.1(4) . . ?
C44 O3 Li1 126.7(4) . . ?
C41 O3 Li1 128.0(3) . . ?
O3 C41 C42 104.8(5) . . ?
O3 C41 H41A 110.8 . . ?
C42 C41 H41A 110.8 . . ?
O3 C41 H41B 110.8 . . ?
C42 C41 H41B 110.8 . . ?
H41A C41 H41B 108.9 . . ?
C43 C42 C41 105.4(5) . . ?
C43 C42 H42A 110.7 . . ?
C41 C42 H42A 110.7 . . ?
C43 C42 H42B 110.7 . . ?
C41 C42 H42B 110.7 . . ?
H42A C42 H42B 108.8 . . ?
C42 C43 C44 103.7(5) . . ?
C42 C43 H43A 111.0 . . ?
C44 C43 H43A 111.0 . . ?
C42 C43 H43B 111.0 . . ?
C44 C43 H43B 111.0 . . ?
H43A C43 H43B 109.0 . . ?
O3 C44 C43 105.1(5) . . ?
O3 C44 H44A 110.7 . . ?
C43 C44 H44A 110.7 . . ?
O3 C44 H44B 110.7 . . ?
C43 C44 H44B 110.7 . . ?
H44A C44 H44B 108.8 . . ?
O4 Li2 O5 103.9(6) . . ?
O4 Li2 O6 104.8(6) . . ?
O5 Li2 O6 110.5(6) . . ?
O4 Li2 Cl4 107.5(6) . . ?
O5 Li2 Cl4 119.6(6) . . ?
O6 Li2 Cl4 109.3(5) . . ?
C48 O4 C45 109.8(7) . . ?
C48 O4 Li2 118.6(7) . . ?
C45 O4 Li2 125.5(8) . . ?
O4 C45 C46 104.9(8) . . ?
O4 C45 H45A 110.8 . . ?
C46 C45 H45A 110.8 . . ?
O4 C45 H45B 110.8 . . ?
C46 C45 H45B 110.8 . . ?
H45A C45 H45B 108.8 . . ?
C47 C46 C45 102.8(8) . . ?
C47 C46 H46A 111.2 . . ?
C45 C46 H46A 111.2 . . ?
C47 C46 H46B 111.2 . . ?
C45 C46 H46B 111.2 . . ?
H46A C46 H46B 109.1 . . ?
C46 C47 C48 100.6(7) . . ?
C46 C47 H47A 111.6 . . ?
C48 C47 H47A 111.6 . . ?
C46 C47 H47B 111.6 . . ?
C48 C47 H47B 111.6 . . ?
H47A C47 H47B 109.4 . . ?
O4 C48 C47 105.9(7) . . ?
O4 C48 H48A 110.5 . . ?
C47 C48 H48A 110.5 . . ?
O4 C48 H48B 110.5 . . ?
C47 C48 H48B 110.5 . . ?
H48A C48 H48B 108.7 . . ?
C52 O5 C49 108.9(5) . . ?
C52 O5 Li2 117.4(5) . . ?
C49 O5 Li2 113.5(5) . . ?
O5 C49 C50 106.4(5) . . ?
O5 C49 H49A 110.4 . . ?
C50 C49 H49A 110.4 . . ?
O5 C49 H49B 110.4 . . ?
C50 C49 H49B 110.4 . . ?
H49A C49 H49B 108.6 . . ?
C51 C50 C49 101.4(5) . . ?
C51 C50 H50A 111.5 . . ?
C49 C50 H50A 111.5 . . ?
C51 C50 H50B 111.5 . . ?
C49 C50 H50B 111.5 . . ?
H50A C50 H50B 109.3 . . ?
C52 C51 C50 100.9(5) . . ?
C52 C51 H51A 111.6 . . ?
C50 C51 H51A 111.6 . . ?
C52 C51 H51B 111.6 . . ?
C50 C51 H51B 111.6 . . ?
H51A C51 H51B 109.4 . . ?
O5 C52 C51 103.9(5) . . ?
O5 C52 H52A 111.0 . . ?
C51 C52 H52A 111.0 . . ?
O5 C52 H52B 111.0 . . ?
C51 C52 H52B 111.0 . . ?
H52A C52 H52B 109.0 . . ?
C53 O6 C56 105.7(5) . . ?
C53 O6 Li2 123.3(5) . . ?
C56 O6 Li2 124.3(5) . . ?
O6 C53 C54 104.3(6) . . ?
O6 C53 H53A 110.9 . . ?
C54 C53 H53A 110.9 . . ?
O6 C53 H53B 110.9 . . ?
C54 C53 H53B 110.9 . . ?
H53A C53 H53B 108.9 . . ?
C53 C54 C55 103.7(7) . . ?
C53 C54 H54A 111.0 . . ?
C55 C54 H54A 111.0 . . ?
C53 C54 H54B 111.0 . . ?
C55 C54 H54B 111.0 . . ?
H54A C54 H54B 109.0 . . ?
C54 C55 C56 104.0(7) . . ?
C54 C55 H55A 111.0 . . ?
C56 C55 H55A 111.0 . . ?
C54 C55 H55B 111.0 . . ?
C56 C55 H55B 111.0 . . ?
H55A C55 H55B 109.0 . . ?
O6 C56 C55 107.0(6) . . ?
O6 C56 H56A 110.3 . . ?
C55 C56 H56A 110.3 . . ?
O6 C56 H56B 110.3 . . ?
C55 C56 H56B 110.3 . . ?
H56A C56 H56B 108.6 . . ?
O4A Li2A O6A 102.1(7) . . ?
O4A Li2A O5A 107.7(6) . . ?
O6A Li2A O5A 112.2(6) . . ?
O4A Li2A Cl4 122.3(6) . . ?
O6A Li2A Cl4 110.6(6) . . ?
O5A Li2A Cl4 102.1(6) . . ?
C48A O4A C45A 110.1(7) . . ?
C48A O4A Li2A 118.9(7) . . ?
C45A O4A Li2A 122.3(8) . . ?
O4A C45A C46A 106.2(8) . . ?
O4A C45A H45C 110.5 . . ?
C46A C45A H45C 110.5 . . ?
O4A C45A H45D 110.5 . . ?
C46A C45A H45D 110.5 . . ?
H45C C45A H45D 108.7 . . ?
C45A C46A C47A 105.2(7) . . ?
C45A C46A H46C 110.7 . . ?
C47A C46A H46C 110.7 . . ?
C45A C46A H46D 110.7 . . ?
C47A C46A H46D 110.7 . . ?
H46C C46A H46D 108.8 . . ?
C46A C47A C48A 102.1(6) . . ?
C46A C47A H47C 111.3 . . ?
C48A C47A H47C 111.3 . . ?
C46A C47A H47D 111.3 . . ?
C48A C47A H47D 111.3 . . ?
H47C C47A H47D 109.2 . . ?
O4A C48A C47A 103.8(7) . . ?
O4A C48A H48C 111.0 . . ?
C47A C48A H48C 111.0 . . ?
O4A C48A H48D 111.0 . . ?
C47A C48A H48D 111.0 . . ?
H48C C48A H48D 109.0 . . ?
C49A O5A C52A 110.3(5) . . ?
C49A O5A Li2A 125.9(5) . . ?
C52A O5A Li2A 120.6(5) . . ?
O5A C49A C50A 105.7(5) . . ?
O5A C49A H49C 110.6 . . ?
C50A C49A H49C 110.6 . . ?
O5A C49A H49D 110.6 . . ?
C50A C49A H49D 110.6 . . ?
H49C C49A H49D 108.7 . . ?
C49A C50A C51A 102.2(5) . . ?
C49A C50A H50C 111.3 . . ?
C51A C50A H50C 111.3 . . ?
C49A C50A H50D 111.3 . . ?
C51A C50A H50D 111.3 . . ?
H50C C50A H50D 109.2 . . ?
C52A C51A C50A 101.3(6) . . ?
C52A C51A H51C 111.5 . . ?
C50A C51A H51C 111.5 . . ?
C52A C51A H51D 111.5 . . ?
C50A C51A H51D 111.5 . . ?
H51C C51A H51D 109.3 . . ?
O5A C52A C51A 105.4(5) . . ?
O5A C52A H52C 110.7 . . ?
C51A C52A H52C 110.7 . . ?
O5A C52A H52D 110.7 . . ?
C51A C52A H52D 110.7 . . ?
H52C C52A H52D 108.8 . . ?
C53A O6A C56A 103.7(6) . . ?
C53A O6A Li2A 119.3(6) . . ?
C56A O6A Li2A 127.5(6) . . ?
O6A C53A C54A 105.0(6) . . ?
O6A C53A H53C 110.7 . . ?
C54A C53A H53C 110.7 . . ?
O6A C53A H53D 110.7 . . ?
C54A C53A H53D 110.7 . . ?
H53C C53A H53D 108.8 . . ?
C53A C54A C55A 107.2(7) . . ?
C53A C54A H54C 110.3 . . ?
C55A C54A H54C 110.3 . . ?
C53A C54A H54D 110.3 . . ?
C55A C54A H54D 110.3 . . ?
H54C C54A H54D 108.5 . . ?
C54A C55A C56A 100.4(6) . . ?
C54A C55A H55C 111.7 . . ?
C56A C55A H55C 111.7 . . ?
C54A C55A H55D 111.7 . . ?
C56A C55A H55D 111.7 . . ?
H55C C55A H55D 109.5 . . ?
O6A C56A C55A 107.2(6) . . ?
O6A C56A H56C 110.3 . . ?
C55A C56A H56C 110.3 . . ?
O6A C56A H56D 110.3 . . ?
C55A C56A H56D 110.3 . . ?
H56C C56A H56D 108.5 . . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         1.327
_refine_diff_density_min         -1.547
_refine_diff_density_rms         0.097

_vrf_PLAT601_7                   
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of . 386 Ang3
RESPONSE: This has been accounted for using the Platon Squeeze procedure.
;
_database_code_depnum_ccdc_archive 'CCDC 993183'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_8

_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H76 Cl3 Li N4 O2 P2 Si2 U'
_chemical_formula_sum            'C52 H76 Cl3 Li N4 O2 P2 Si2 U'
_chemical_formula_weight         1258.61

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
P P 0.1023 0.0942 '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'
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  '-P 2ybc  '
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                   13.0517(11)
_cell_length_b                   22.8985(19)
_cell_length_c                   18.7017(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.2210(10)
_cell_angle_gamma                90.00
_cell_volume                     5556.4(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9609
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      27.47

_exptl_crystal_description       COLUMN
_exptl_crystal_colour            GREEN
_exptl_crystal_size_min          0.04
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_max          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2544
_exptl_absorpt_coefficient_mu    3.208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.334
_exptl_absorpt_correction_T_max  0.4305
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            47662
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_sigmaI/netI    0.0649
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.02
_diffrn_reflns_theta_max         27.48
_reflns_number_total             12698
_reflns_number_gt                9362
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_cell_refinement       'Bruker SAINT version 6.36A (Bruker, 2000)'
_computing_data_reduction        'Bruker SAINT; SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  
'enCIFer(Allen et al., 2004); PLATON (Spek, 2009)'

_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)+(0.0396P)²+8.7718P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   'geom, Me from difmap'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12698
_refine_ls_number_parameters     610
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_ref         0.0986
_refine_ls_wR_factor_gt          0.0870
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.841811(14) 0.602063(8) 0.237050(9) 0.01577(6) Uani 1 1 d . . .
Cl1 Cl 0.88937(9) 0.54125(6) 0.11748(6) 0.0221(3) Uani 1 1 d . . .
Cl2 Cl 1.04981(9) 0.58045(6) 0.27208(7) 0.0220(3) Uani 1 1 d . . .
Cl3 Cl 0.89830(10) 0.70111(6) 0.18022(7) 0.0252(3) Uani 1 1 d . . .
C1 C 0.6812(4) 0.5739(2) 0.3110(3) 0.0169(10) Uani 1 1 d . . .
P1 P 0.59778(9) 0.59719(6) 0.23580(6) 0.0157(2) Uani 1 1 d . . .
C2 C 0.4837(4) 0.6343(2) 0.2591(2) 0.0182(10) Uani 1 1 d . . .
C3 C 0.4169(4) 0.6044(3) 0.3011(3) 0.0232(11) Uani 1 1 d . . .
H3 H 0.4364 0.5674 0.3212 0.028 Uiso 1 1 calc R . .
C4 C 0.3230(4) 0.6287(3) 0.3134(3) 0.0287(13) Uani 1 1 d . . .
H4 H 0.2779 0.6077 0.3407 0.034 Uiso 1 1 calc R . .
C5 C 0.2946(4) 0.6832(3) 0.2862(3) 0.0322(14) Uani 1 1 d . . .
H5 H 0.2298 0.6995 0.2940 0.039 Uiso 1 1 calc R . .
C6 C 0.3617(4) 0.7139(3) 0.2474(3) 0.0282(13) Uani 1 1 d . . .
H6 H 0.3433 0.7517 0.2295 0.034 Uiso 1 1 calc R . .
C7 C 0.4553(4) 0.6897(2) 0.2344(3) 0.0230(11) Uani 1 1 d . . .
H7 H 0.5008 0.7115 0.2083 0.028 Uiso 1 1 calc R . .
C8 C 0.5437(4) 0.5342(2) 0.1836(3) 0.0195(11) Uani 1 1 d . . .
C9 C 0.4388(4) 0.5233(2) 0.1705(3) 0.0242(12) Uani 1 1 d . . .
H9 H 0.3914 0.5462 0.1936 0.029 Uiso 1 1 calc R . .
C10 C 0.4027(4) 0.4790(3) 0.1236(3) 0.0267(12) Uani 1 1 d . . .
H10 H 0.3306 0.4721 0.1145 0.032 Uiso 1 1 calc R . .
C11 C 0.4701(4) 0.4449(3) 0.0903(3) 0.0287(13) Uani 1 1 d . . .
H11 H 0.4451 0.4142 0.0591 0.034 Uiso 1 1 calc R . .
C12 C 0.5748(4) 0.4559(3) 0.1027(3) 0.0291(13) Uani 1 1 d . . .
H12 H 0.6217 0.4325 0.0798 0.035 Uiso 1 1 calc R . .
C13 C 0.6116(4) 0.5007(2) 0.1483(3) 0.0248(12) Uani 1 1 d . . .
H13 H 0.6835 0.5085 0.1554 0.030 Uiso 1 1 calc R . .
N1 N 0.6689(3) 0.63325(19) 0.1865(2) 0.0174(9) Uani 1 1 d . . .
Si1 Si 0.63413(11) 0.66671(6) 0.10232(7) 0.0186(3) Uani 1 1 d . . .
C26 C 0.6496(4) 0.7473(2) 0.1092(3) 0.0258(12) Uani 1 1 d . . .
H26A H 0.6104 0.7621 0.1472 0.039 Uiso 1 1 calc R . .
H26B H 0.6238 0.7653 0.0632 0.039 Uiso 1 1 calc R . .
H26C H 0.7227 0.7569 0.1208 0.039 Uiso 1 1 calc R . .
C27 C 0.4984(4) 0.6494(3) 0.0654(3) 0.0237(12) Uani 1 1 d . . .
H27A H 0.4889 0.6070 0.0636 0.036 Uiso 1 1 calc R . .
H27C H 0.4845 0.6657 0.0169 0.036 Uiso 1 1 calc R . .
H27B H 0.4506 0.6666 0.0966 0.036 Uiso 1 1 calc R . .
C28 C 0.7173(4) 0.6405(2) 0.0339(3) 0.0210(11) Uani 1 1 d . . .
H28C H 0.7898 0.6484 0.0508 0.032 Uiso 1 1 calc R . .
H28B H 0.6986 0.6610 -0.0116 0.032 Uiso 1 1 calc R . .
H28A H 0.7074 0.5985 0.0266 0.032 Uiso 1 1 calc R . .
P2 P 0.73519(10) 0.62376(6) 0.37545(7) 0.0158(3) Uani 1 1 d . . .
C14 C 0.6492(4) 0.6852(2) 0.3806(3) 0.0184(10) Uani 1 1 d . . .
C15 C 0.6711(4) 0.7371(2) 0.3461(3) 0.0218(11) Uani 1 1 d . . .
H15 H 0.7322 0.7404 0.3229 0.026 Uiso 1 1 calc R . .
C16 C 0.6034(4) 0.7840(2) 0.3456(3) 0.0238(12) Uani 1 1 d . . .
H16 H 0.6182 0.8190 0.3217 0.029 Uiso 1 1 calc R . .
C17 C 0.5147(4) 0.7802(2) 0.3797(3) 0.0251(12) Uani 1 1 d . . .
H17 H 0.4694 0.8126 0.3798 0.030 Uiso 1 1 calc R . .
C18 C 0.4927(4) 0.7287(2) 0.4136(3) 0.0246(12) Uani 1 1 d . . .
H18 H 0.4319 0.7260 0.4372 0.029 Uiso 1 1 calc R . .
C19 C 0.5578(4) 0.6810(2) 0.4138(3) 0.0202(11) Uani 1 1 d . . .
H19 H 0.5409 0.6456 0.4362 0.024 Uiso 1 1 calc R . .
C20 C 0.7585(4) 0.5890(2) 0.4628(3) 0.0180(10) Uani 1 1 d . . .
C21 C 0.7210(4) 0.6089(2) 0.5254(3) 0.0225(11) Uani 1 1 d . . .
H21 H 0.6753 0.6413 0.5234 0.027 Uiso 1 1 calc R . .
C22 C 0.7503(4) 0.5813(3) 0.5909(3) 0.0297(13) Uani 1 1 d . . .
H22 H 0.7248 0.5953 0.6334 0.036 Uiso 1 1 calc R . .
C23 C 0.8161(4) 0.5339(3) 0.5946(3) 0.0288(13) Uani 1 1 d . . .
H23 H 0.8339 0.5146 0.6392 0.035 Uiso 1 1 calc R . .
C24 C 0.8561(4) 0.5146(3) 0.5332(3) 0.0274(13) Uani 1 1 d . . .
H24 H 0.9025 0.4825 0.5356 0.033 Uiso 1 1 calc R . .
C25 C 0.8280(4) 0.5423(2) 0.4680(3) 0.0224(11) Uani 1 1 d . . .
H25 H 0.8564 0.5293 0.4261 0.027 Uiso 1 1 calc R . .
N2 N 0.8447(3) 0.64611(19) 0.3523(2) 0.0179(9) Uani 1 1 d . . .
Si2 Si 0.93916(11) 0.68473(6) 0.40732(7) 0.0191(3) Uani 1 1 d . . .
C29 C 1.0361(4) 0.6357(2) 0.4546(3) 0.0247(12) Uani 1 1 d . . .
H29C H 1.0870 0.6588 0.4848 0.037 Uiso 1 1 calc R . .
H29B H 1.0707 0.6136 0.4193 0.037 Uiso 1 1 calc R . .
H29A H 1.0020 0.6085 0.4849 0.037 Uiso 1 1 calc R . .
C30 C 1.0084(4) 0.7348(3) 0.3508(3) 0.0273(12) Uani 1 1 d . . .
H30C H 1.0600 0.7571 0.3816 0.041 Uiso 1 1 calc R . .
H30B H 0.9591 0.7617 0.3250 0.041 Uiso 1 1 calc R . .
H30A H 1.0428 0.7119 0.3161 0.041 Uiso 1 1 calc R . .
C31 C 0.8816(4) 0.7290(2) 0.4768(3) 0.0261(12) Uani 1 1 d . . .
H31A H 0.8419 0.7034 0.5055 0.039 Uiso 1 1 calc R . .
H31B H 0.8360 0.7588 0.4530 0.039 Uiso 1 1 calc R . .
H31C H 0.9367 0.7479 0.5082 0.039 Uiso 1 1 calc R . .
C32 C 0.7220(4) 0.5114(2) 0.3137(3) 0.0172(10) Uani 1 1 d . . .
N3 N 0.6856(3) 0.46684(19) 0.3428(2) 0.0204(9) Uani 1 1 d . . .
C33 C 0.5895(4) 0.4693(3) 0.3756(3) 0.0280(13) Uani 1 1 d . . .
H33 H 0.5622 0.5101 0.3740 0.034 Uiso 1 1 calc R . .
C34 C 0.6074(5) 0.4479(3) 0.4535(3) 0.0336(14) Uani 1 1 d . . .
H34B H 0.6591 0.4733 0.4809 0.040 Uiso 1 1 calc R . .
H34A H 0.5422 0.4511 0.4759 0.040 Uiso 1 1 calc R . .
C35 C 0.6448(5) 0.3851(3) 0.4584(3) 0.0315(14) Uani 1 1 d . . .
H35A H 0.7131 0.3825 0.4403 0.038 Uiso 1 1 calc R . .
H35B H 0.6526 0.3726 0.5094 0.038 Uiso 1 1 calc R . .
C36 C 0.5703(5) 0.3446(3) 0.4152(3) 0.0300(13) Uani 1 1 d . . .
H36B H 0.5047 0.3432 0.4371 0.036 Uiso 1 1 calc R . .
H36A H 0.5994 0.3046 0.4163 0.036 Uiso 1 1 calc R . .
C37 C 0.5494(5) 0.3650(3) 0.3373(3) 0.0396(17) Uani 1 1 d . . .
H37A H 0.4962 0.3397 0.3113 0.048 Uiso 1 1 calc R . .
H37B H 0.6132 0.3614 0.3134 0.048 Uiso 1 1 calc R . .
C38 C 0.5127(4) 0.4284(3) 0.3332(3) 0.0397(17) Uani 1 1 d . . .
H38A H 0.5032 0.4410 0.2822 0.048 Uiso 1 1 calc R . .
H38B H 0.4452 0.4313 0.3525 0.048 Uiso 1 1 calc R . .
N4 N 0.8109(3) 0.51027(18) 0.2792(2) 0.0159(8) Uani 1 1 d . . .
C39 C 0.8663(4) 0.4544(2) 0.2728(3) 0.0187(10) Uani 1 1 d . . .
H39 H 0.9267 0.4635 0.2460 0.022 Uiso 1 1 calc R . .
C40 C 0.8019(4) 0.4091(2) 0.2271(3) 0.0229(11) Uani 1 1 d . . .
H40A H 0.7351 0.4040 0.2469 0.027 Uiso 1 1 calc R . .
H40B H 0.7872 0.4243 0.1775 0.027 Uiso 1 1 calc R . .
C41 C 0.8542(5) 0.3497(2) 0.2242(3) 0.0262(12) Uani 1 1 d . . .
H41B H 0.9132 0.3530 0.1954 0.031 Uiso 1 1 calc R . .
H41A H 0.8048 0.3214 0.1999 0.031 Uiso 1 1 calc R . .
C42 C 0.8925(4) 0.3267(2) 0.2989(3) 0.0257(12) Uani 1 1 d . . .
H42A H 0.8331 0.3195 0.3265 0.031 Uiso 1 1 calc R . .
H42B H 0.9292 0.2893 0.2946 0.031 Uiso 1 1 calc R . .
C43 C 0.9648(4) 0.3709(2) 0.3386(3) 0.0244(12) Uani 1 1 d . . .
H43B H 1.0257 0.3766 0.3120 0.029 Uiso 1 1 calc R . .
H43A H 0.9893 0.3556 0.3870 0.029 Uiso 1 1 calc R . .
C44 C 0.9114(4) 0.4298(2) 0.3463(3) 0.0234(11) Uani 1 1 d . . .
H44B H 0.9616 0.4580 0.3700 0.028 Uiso 1 1 calc R . .
H44A H 0.8552 0.4249 0.3774 0.028 Uiso 1 1 calc R . .
Li1 Li 1.0708(7) 0.5585(4) 0.1514(5) 0.025(2) Uani 1 1 d . . .
O1 O 1.1350(3) 0.61126(18) 0.0910(2) 0.0330(10) Uani 1 1 d . . .
C45 C 1.1223(5) 0.6739(3) 0.0964(4) 0.0426(16) Uani 1 1 d . . .
H45B H 1.1349 0.6866 0.1471 0.051 Uiso 1 1 calc R . .
H45A H 1.0515 0.6855 0.0772 0.051 Uiso 1 1 calc R . .
C46 C 1.2002(5) 0.7012(3) 0.0524(4) 0.0411(16) Uani 1 1 d . . .
H46B H 1.2668 0.7081 0.0819 0.049 Uiso 1 1 calc R . .
H46A H 1.1746 0.7385 0.0305 0.049 Uiso 1 1 calc R . .
C47 C 1.2103(5) 0.6549(3) -0.0047(3) 0.0364(15) Uani 1 1 d . . .
H47A H 1.1548 0.6587 -0.0449 0.044 Uiso 1 1 calc R . .
H47B H 1.2779 0.6576 -0.0239 0.044 Uiso 1 1 calc R . .
C48 C 1.2009(5) 0.5987(3) 0.0348(3) 0.0366(14) Uani 1 1 d . . .
H48A H 1.1695 0.5682 0.0019 0.044 Uiso 1 1 calc R . .
H48B H 1.2695 0.5850 0.0561 0.044 Uiso 1 1 calc R . .
O2 O 1.1386(3) 0.48471(16) 0.13959(19) 0.0246(8) Uani 1 1 d . . .
C49 C 1.1607(5) 0.4437(3) 0.1980(3) 0.0308(13) Uani 1 1 d . . .
H49A H 1.1095 0.4473 0.2332 0.037 Uiso 1 1 calc R . .
H49B H 1.2304 0.4506 0.2231 0.037 Uiso 1 1 calc R . .
C50 C 1.1540(5) 0.3835(3) 0.1623(4) 0.0394(16) Uani 1 1 d . . .
H50B H 1.2218 0.3710 0.1485 0.047 Uiso 1 1 calc R . .
H50A H 1.1284 0.3537 0.1944 0.047 Uiso 1 1 calc R . .
C51 C 1.0774(5) 0.3939(3) 0.0965(3) 0.0419(16) Uani 1 1 d . . .
H51B H 1.0856 0.3647 0.0585 0.050 Uiso 1 1 calc R . .
H51A H 1.0056 0.3926 0.1090 0.050 Uiso 1 1 calc R . .
C52 C 1.1049(4) 0.4531(3) 0.0735(3) 0.0293(13) Uani 1 1 d . . .
H52B H 1.1610 0.4512 0.0420 0.035 Uiso 1 1 calc R . .
H52A H 1.0444 0.4725 0.0470 0.035 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 2.296(4) . ?
U1 N2 2.376(4) . ?
U1 N1 2.456(4) . ?
U1 Cl3 2.6433(13) . ?
U1 C1 2.712(5) . ?
U1 Cl1 2.7615(12) . ?
U1 Cl2 2.7674(12) . ?
Cl1 Li1 2.416(9) . ?
Cl2 Li1 2.357(9) . ?
C1 C32 1.525(7) . ?
C1 P2 1.753(5) . ?
C1 P1 1.765(5) . ?
P1 N1 1.606(4) . ?
P1 C2 1.807(5) . ?
P1 C8 1.838(5) . ?
C2 C7 1.388(7) . ?
C2 C3 1.413(7) . ?
C3 C4 1.388(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.386(7) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.388(7) . ?
C8 C13 1.393(7) . ?
C9 C10 1.389(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.374(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.386(7) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
N1 Si1 1.766(4) . ?
Si1 C26 1.859(6) . ?
Si1 C28 1.865(5) . ?
Si1 C27 1.873(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27C 0.9800 . ?
C27 H27B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28A 0.9800 . ?
P2 N2 1.621(4) . ?
P2 C14 1.809(5) . ?
P2 C20 1.814(5) . ?
C14 C15 1.399(7) . ?
C14 C19 1.405(7) . ?
C15 C16 1.389(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.383(7) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.393(7) . ?
C20 C25 1.398(7) . ?
C21 C22 1.393(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.383(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.384(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(7) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
N2 Si2 1.756(4) . ?
Si2 C29 1.844(5) . ?
Si2 C30 1.858(6) . ?
Si2 C31 1.868(6) . ?
C29 H29C 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29A 0.9800 . ?
C30 H30C 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30A 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 N3 1.273(6) . ?
C32 N4 1.388(6) . ?
N3 C33 1.455(7) . ?
C33 C38 1.528(8) . ?
C33 C34 1.532(8) . ?
C33 H33 1.0000 . ?
C34 C35 1.519(9) . ?
C34 H34B 0.9900 . ?
C34 H34A 0.9900 . ?
C35 C36 1.513(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.526(8) . ?
C36 H36B 0.9900 . ?
C36 H36A 0.9900 . ?
C37 C38 1.528(10) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
N4 C39 1.482(6) . ?
C39 C40 1.535(7) . ?
C39 C44 1.543(7) . ?
C39 H39 1.0000 . ?
C40 C41 1.525(7) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.525(7) . ?
C41 H41B 0.9900 . ?
C41 H41A 0.9900 . ?
C42 C43 1.521(8) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.531(7) . ?
C43 H43B 0.9900 . ?
C43 H43A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 H44A 0.9900 . ?
Li1 O1 1.908(10) . ?
Li1 O2 1.931(10) . ?
O1 C45 1.448(8) . ?
O1 C48 1.458(7) . ?
C45 C46 1.511(9) . ?
C45 H45B 0.9900 . ?
C45 H45A 0.9900 . ?
C46 C47 1.520(9) . ?
C46 H46B 0.9900 . ?
C46 H46A 0.9900 . ?
C47 C48 1.495(8) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
O2 C49 1.445(7) . ?
O2 C52 1.459(6) . ?
C49 C50 1.531(9) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.518(9) . ?
C50 H50B 0.9900 . ?
C50 H50A 0.9900 . ?
C51 C52 1.477(9) . ?
C51 H51B 0.9900 . ?
C51 H51A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 H52A 0.9900 . ?

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 N2 93.65(14) . . ?
N4 U1 N1 102.11(14) . . ?
N2 U1 N1 98.59(14) . . ?
N4 U1 Cl3 172.15(10) . . ?
N2 U1 Cl3 91.30(11) . . ?
N1 U1 Cl3 83.14(10) . . ?
N4 U1 C1 55.43(15) . . ?
N2 U1 C1 64.91(14) . . ?
N1 U1 C1 62.38(14) . . ?
Cl3 U1 C1 132.39(11) . . ?
N4 U1 Cl1 83.07(10) . . ?
N2 U1 Cl1 164.93(10) . . ?
N1 U1 Cl1 96.48(10) . . ?
Cl3 U1 Cl1 90.58(4) . . ?
C1 U1 Cl1 123.15(11) . . ?
N4 U1 Cl2 87.68(10) . . ?
N2 U1 Cl2 86.69(10) . . ?
N1 U1 Cl2 168.48(10) . . ?
Cl3 U1 Cl2 86.53(4) . . ?
C1 U1 Cl2 129.02(11) . . ?
Cl1 U1 Cl2 78.50(4) . . ?
Li1 Cl1 U1 90.3(2) . . ?
Li1 Cl2 U1 91.4(2) . . ?
C32 C1 P2 118.4(3) . . ?
C32 C1 P1 119.6(3) . . ?
P2 C1 P1 121.2(3) . . ?
C32 C1 U1 87.3(3) . . ?
P2 C1 U1 85.40(19) . . ?
P1 C1 U1 88.04(19) . . ?
N1 P1 C1 105.5(2) . . ?
N1 P1 C2 116.1(2) . . ?
C1 P1 C2 113.8(2) . . ?
N1 P1 C8 108.1(2) . . ?
C1 P1 C8 110.7(2) . . ?
C2 P1 C8 102.6(2) . . ?
C7 C2 C3 118.0(5) . . ?
C7 C2 P1 123.2(4) . . ?
C3 C2 P1 118.8(4) . . ?
C4 C3 C2 120.5(5) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C5 C4 C3 120.4(6) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 119.4(5) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C7 C6 C5 120.5(6) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C2 121.0(5) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
C9 C8 C13 118.8(5) . . ?
C9 C8 P1 123.4(4) . . ?
C13 C8 P1 117.2(4) . . ?
C8 C9 C10 120.3(5) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C9 120.6(5) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 119.4(5) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C11 C12 C13 120.5(5) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C8 120.3(5) . . ?
C12 C13 H13 119.9 . . ?
C8 C13 H13 119.9 . . ?
P1 N1 Si1 128.8(2) . . ?
P1 N1 U1 101.18(19) . . ?
Si1 N1 U1 127.3(2) . . ?
N1 Si1 C26 110.7(2) . . ?
N1 Si1 C28 111.1(2) . . ?
C26 Si1 C28 107.4(3) . . ?
N1 Si1 C27 112.2(2) . . ?
C26 Si1 C27 109.0(3) . . ?
C28 Si1 C27 106.1(2) . . ?
Si1 C26 H26A 109.5 . . ?
Si1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27C C27 H27B 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
H28C C28 H28B 109.5 . . ?
Si1 C28 H28A 109.5 . . ?
H28C C28 H28A 109.5 . . ?
H28B C28 H28A 109.5 . . ?
N2 P2 C1 108.8(2) . . ?
N2 P2 C14 109.8(2) . . ?
C1 P2 C14 109.8(2) . . ?
N2 P2 C20 108.2(2) . . ?
C1 P2 C20 110.4(2) . . ?
C14 P2 C20 109.7(2) . . ?
C15 C14 C19 119.2(5) . . ?
C15 C14 P2 118.5(4) . . ?
C19 C14 P2 122.2(4) . . ?
C16 C15 C14 119.8(5) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C17 C16 C15 120.9(5) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 119.4(5) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C19 C18 C17 121.0(5) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C14 119.8(5) . . ?
C18 C19 H19 120.1 . . ?
C14 C19 H19 120.1 . . ?
C21 C20 C25 118.5(5) . . ?
C21 C20 P2 125.0(4) . . ?
C25 C20 P2 116.2(4) . . ?
C20 C21 C22 120.1(5) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 120.6(5) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 119.8(5) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C23 C24 C25 119.7(5) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C20 121.1(5) . . ?
C24 C25 H25 119.4 . . ?
C20 C25 H25 119.4 . . ?
P2 N2 Si2 125.8(3) . . ?
P2 N2 U1 100.39(19) . . ?
Si2 N2 U1 133.4(2) . . ?
N2 Si2 C29 112.1(2) . . ?
N2 Si2 C30 109.3(2) . . ?
C29 Si2 C30 107.3(3) . . ?
N2 Si2 C31 111.8(2) . . ?
C29 Si2 C31 107.7(2) . . ?
C30 Si2 C31 108.6(3) . . ?
Si2 C29 H29C 109.5 . . ?
Si2 C29 H29B 109.5 . . ?
H29C C29 H29B 109.5 . . ?
Si2 C29 H29A 109.5 . . ?
H29C C29 H29A 109.5 . . ?
H29B C29 H29A 109.5 . . ?
Si2 C30 H30C 109.5 . . ?
Si2 C30 H30B 109.5 . . ?
H30C C30 H30B 109.5 . . ?
Si2 C30 H30A 109.5 . . ?
H30C C30 H30A 109.5 . . ?
H30B C30 H30A 109.5 . . ?
Si2 C31 H31A 109.5 . . ?
Si2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N3 C32 N4 123.6(5) . . ?
N3 C32 C1 128.4(5) . . ?
N4 C32 C1 108.0(4) . . ?
C32 N3 C33 121.9(5) . . ?
N3 C33 C38 107.7(5) . . ?
N3 C33 C34 109.9(5) . . ?
C38 C33 C34 108.8(5) . . ?
N3 C33 H33 110.1 . . ?
C38 C33 H33 110.1 . . ?
C34 C33 H33 110.1 . . ?
C35 C34 C33 112.0(5) . . ?
C35 C34 H34B 109.2 . . ?
C33 C34 H34B 109.2 . . ?
C35 C34 H34A 109.2 . . ?
C33 C34 H34A 109.2 . . ?
H34B C34 H34A 107.9 . . ?
C36 C35 C34 111.4(5) . . ?
C36 C35 H35A 109.3 . . ?
C34 C35 H35A 109.3 . . ?
C36 C35 H35B 109.3 . . ?
C34 C35 H35B 109.3 . . ?
H35A C35 H35B 108.0 . . ?
C35 C36 C37 111.1(5) . . ?
C35 C36 H36B 109.4 . . ?
C37 C36 H36B 109.4 . . ?
C35 C36 H36A 109.4 . . ?
C37 C36 H36A 109.4 . . ?
H36B C36 H36A 108.0 . . ?
C36 C37 C38 111.2(5) . . ?
C36 C37 H37A 109.4 . . ?
C38 C37 H37A 109.4 . . ?
C36 C37 H37B 109.4 . . ?
C38 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
C33 C38 C37 111.8(5) . . ?
C33 C38 H38A 109.3 . . ?
C37 C38 H38A 109.3 . . ?
C33 C38 H38B 109.3 . . ?
C37 C38 H38B 109.3 . . ?
H38A C38 H38B 107.9 . . ?
C32 N4 C39 119.6(4) . . ?
C32 N4 U1 109.2(3) . . ?
C39 N4 U1 131.1(3) . . ?
N4 C39 C40 112.7(4) . . ?
N4 C39 C44 112.7(4) . . ?
C40 C39 C44 112.5(4) . . ?
N4 C39 H39 106.1 . . ?
C40 C39 H39 106.1 . . ?
C44 C39 H39 106.1 . . ?
C41 C40 C39 113.6(4) . . ?
C41 C40 H40A 108.8 . . ?
C39 C40 H40A 108.8 . . ?
C41 C40 H40B 108.8 . . ?
C39 C40 H40B 108.8 . . ?
H40A C40 H40B 107.7 . . ?
C40 C41 C42 112.3(4) . . ?
C40 C41 H41B 109.1 . . ?
C42 C41 H41B 109.1 . . ?
C40 C41 H41A 109.1 . . ?
C42 C41 H41A 109.1 . . ?
H41B C41 H41A 107.9 . . ?
C43 C42 C41 110.0(4) . . ?
C43 C42 H42A 109.7 . . ?
C41 C42 H42A 109.7 . . ?
C43 C42 H42B 109.7 . . ?
C41 C42 H42B 109.7 . . ?
H42A C42 H42B 108.2 . . ?
C42 C43 C44 111.5(4) . . ?
C42 C43 H43B 109.3 . . ?
C44 C43 H43B 109.3 . . ?
C42 C43 H43A 109.3 . . ?
C44 C43 H43A 109.3 . . ?
H43B C43 H43A 108.0 . . ?
C43 C44 C39 111.7(4) . . ?
C43 C44 H44B 109.3 . . ?
C39 C44 H44B 109.3 . . ?
C43 C44 H44A 109.3 . . ?
C39 C44 H44A 109.3 . . ?
H44B C44 H44A 107.9 . . ?
O1 Li1 O2 104.5(5) . . ?
O1 Li1 Cl2 122.4(5) . . ?
O2 Li1 Cl2 113.4(4) . . ?
O1 Li1 Cl1 115.4(4) . . ?
O2 Li1 Cl1 106.0(4) . . ?
Cl2 Li1 Cl1 94.2(3) . . ?
C45 O1 C48 109.0(4) . . ?
C45 O1 Li1 121.7(4) . . ?
C48 O1 Li1 129.3(5) . . ?
O1 C45 C46 106.5(5) . . ?
O1 C45 H45B 110.4 . . ?
C46 C45 H45B 110.4 . . ?
O1 C45 H45A 110.4 . . ?
C46 C45 H45A 110.4 . . ?
H45B C45 H45A 108.6 . . ?
C45 C46 C47 102.0(5) . . ?
C45 C46 H46B 111.4 . . ?
C47 C46 H46B 111.4 . . ?
C45 C46 H46A 111.4 . . ?
C47 C46 H46A 111.4 . . ?
H46B C46 H46A 109.2 . . ?
C48 C47 C46 103.6(5) . . ?
C48 C47 H47A 111.0 . . ?
C46 C47 H47A 111.0 . . ?
C48 C47 H47B 111.0 . . ?
C46 C47 H47B 111.0 . . ?
H47A C47 H47B 109.0 . . ?
O1 C48 C47 105.9(5) . . ?
O1 C48 H48A 110.6 . . ?
C47 C48 H48A 110.6 . . ?
O1 C48 H48B 110.6 . . ?
C47 C48 H48B 110.6 . . ?
H48A C48 H48B 108.7 . . ?
C49 O2 C52 109.6(4) . . ?
C49 O2 Li1 122.6(4) . . ?
C52 O2 Li1 115.6(4) . . ?
O2 C49 C50 105.0(5) . . ?
O2 C49 H49A 110.8 . . ?
C50 C49 H49A 110.8 . . ?
O2 C49 H49B 110.8 . . ?
C50 C49 H49B 110.8 . . ?
H49A C49 H49B 108.8 . . ?
C51 C50 C49 102.3(5) . . ?
C51 C50 H50B 111.3 . . ?
C49 C50 H50B 111.3 . . ?
C51 C50 H50A 111.3 . . ?
C49 C50 H50A 111.3 . . ?
H50B C50 H50A 109.2 . . ?
C52 C51 C50 102.8(5) . . ?
C52 C51 H51B 111.2 . . ?
C50 C51 H51B 111.2 . . ?
C52 C51 H51A 111.2 . . ?
C50 C51 H51A 111.2 . . ?
H51B C51 H51A 109.1 . . ?
O2 C52 C51 105.6(5) . . ?
O2 C52 H52B 110.6 . . ?
C51 C52 H52B 110.6 . . ?
O2 C52 H52A 110.6 . . ?
C51 C52 H52A 110.6 . . ?
H52B C52 H52A 108.7 . . ?

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 Cl1 Li1 -105.4(2) . . . . ?
N2 U1 Cl1 Li1 -27.2(5) . . . . ?
N1 U1 Cl1 Li1 153.1(2) . . . . ?
Cl3 U1 Cl1 Li1 69.9(2) . . . . ?
C1 U1 Cl1 Li1 -145.8(3) . . . . ?
Cl2 U1 Cl1 Li1 -16.4(2) . . . . ?
N4 U1 Cl2 Li1 100.2(3) . . . . ?
N2 U1 Cl2 Li1 -166.0(3) . . . . ?
N1 U1 Cl2 Li1 -48.2(6) . . . . ?
Cl3 U1 Cl2 Li1 -74.5(2) . . . . ?
C1 U1 Cl2 Li1 140.4(3) . . . . ?
Cl1 U1 Cl2 Li1 16.8(2) . . . . ?
N4 U1 C1 C32 -0.5(2) . . . . ?
N2 U1 C1 C32 -114.6(3) . . . . ?
N1 U1 C1 C32 129.9(3) . . . . ?
Cl3 U1 C1 C32 178.56(19) . . . . ?
Cl1 U1 C1 C32 50.8(3) . . . . ?
Cl2 U1 C1 C32 -52.1(3) . . . . ?
N4 U1 C1 P2 118.2(2) . . . . ?
N2 U1 C1 P2 4.12(16) . . . . ?
N1 U1 C1 P2 -111.4(2) . . . . ?
Cl3 U1 C1 P2 -62.7(2) . . . . ?
Cl1 U1 C1 P2 169.52(10) . . . . ?
Cl2 U1 C1 P2 66.6(2) . . . . ?
N4 U1 C1 P1 -120.3(2) . . . . ?
N2 U1 C1 P1 125.6(2) . . . . ?
N1 U1 C1 P1 10.11(16) . . . . ?
Cl3 U1 C1 P1 58.8(2) . . . . ?
Cl1 U1 C1 P1 -69.0(2) . . . . ?
Cl2 U1 C1 P1 -171.83(9) . . . . ?
C32 C1 P1 N1 -100.1(4) . . . . ?
P2 C1 P1 N1 69.1(3) . . . . ?
U1 C1 P1 N1 -14.3(2) . . . . ?
C32 C1 P1 C2 131.5(4) . . . . ?
P2 C1 P1 C2 -59.3(4) . . . . ?
U1 C1 P1 C2 -142.7(2) . . . . ?
C32 C1 P1 C8 16.7(5) . . . . ?
P2 C1 P1 C8 -174.1(3) . . . . ?
U1 C1 P1 C8 102.5(2) . . . . ?
N1 P1 C2 C7 2.3(5) . . . . ?
C1 P1 C2 C7 125.1(4) . . . . ?
C8 P1 C2 C7 -115.3(4) . . . . ?
N1 P1 C2 C3 178.7(4) . . . . ?
C1 P1 C2 C3 -58.5(5) . . . . ?
C8 P1 C2 C3 61.1(4) . . . . ?
C7 C2 C3 C4 3.8(7) . . . . ?
P1 C2 C3 C4 -172.8(4) . . . . ?
C2 C3 C4 C5 -1.7(8) . . . . ?
C3 C4 C5 C6 -1.0(8) . . . . ?
C4 C5 C6 C7 1.4(8) . . . . ?
C5 C6 C7 C2 0.9(8) . . . . ?
C3 C2 C7 C6 -3.4(7) . . . . ?
P1 C2 C7 C6 173.0(4) . . . . ?
N1 P1 C8 C9 -123.7(4) . . . . ?
C1 P1 C8 C9 121.1(4) . . . . ?
C2 P1 C8 C9 -0.6(5) . . . . ?
N1 P1 C8 C13 47.7(5) . . . . ?
C1 P1 C8 C13 -67.4(5) . . . . ?
C2 P1 C8 C13 170.9(4) . . . . ?
C13 C8 C9 C10 1.0(8) . . . . ?
P1 C8 C9 C10 172.3(4) . . . . ?
C8 C9 C10 C11 0.8(8) . . . . ?
C9 C10 C11 C12 -1.3(9) . . . . ?
C10 C11 C12 C13 0.0(9) . . . . ?
C11 C12 C13 C8 1.7(9) . . . . ?
C9 C8 C13 C12 -2.2(8) . . . . ?
P1 C8 C13 C12 -174.1(4) . . . . ?
C1 P1 N1 Si1 178.1(3) . . . . ?
C2 P1 N1 Si1 -54.9(4) . . . . ?
C8 P1 N1 Si1 59.6(4) . . . . ?
C1 P1 N1 U1 16.1(2) . . . . ?
C2 P1 N1 U1 143.13(19) . . . . ?
C8 P1 N1 U1 -102.4(2) . . . . ?
N4 U1 N1 P1 28.6(2) . . . . ?
N2 U1 N1 P1 -67.1(2) . . . . ?
Cl3 U1 N1 P1 -157.36(19) . . . . ?
C1 U1 N1 P1 -11.34(17) . . . . ?
Cl1 U1 N1 P1 112.84(17) . . . . ?
Cl2 U1 N1 P1 176.3(3) . . . . ?
N4 U1 N1 Si1 -133.8(3) . . . . ?
N2 U1 N1 Si1 130.6(3) . . . . ?
Cl3 U1 N1 Si1 40.3(2) . . . . ?
C1 U1 N1 Si1 -173.7(3) . . . . ?
Cl1 U1 N1 Si1 -49.5(3) . . . . ?
Cl2 U1 N1 Si1 13.9(7) . . . . ?
P1 N1 Si1 C26 115.5(4) . . . . ?
U1 N1 Si1 C26 -86.9(3) . . . . ?
P1 N1 Si1 C28 -125.2(3) . . . . ?
U1 N1 Si1 C28 32.4(3) . . . . ?
P1 N1 Si1 C27 -6.6(4) . . . . ?
U1 N1 Si1 C27 151.0(3) . . . . ?
C32 C1 P2 N2 78.7(4) . . . . ?
P1 C1 P2 N2 -90.7(3) . . . . ?
U1 C1 P2 N2 -5.8(2) . . . . ?
C32 C1 P2 C14 -161.1(4) . . . . ?
P1 C1 P2 C14 29.5(4) . . . . ?
U1 C1 P2 C14 114.4(2) . . . . ?
C32 C1 P2 C20 -40.0(5) . . . . ?
P1 C1 P2 C20 150.6(3) . . . . ?
U1 C1 P2 C20 -124.5(2) . . . . ?
N2 P2 C14 C15 18.3(5) . . . . ?
C1 P2 C14 C15 -101.3(4) . . . . ?
C20 P2 C14 C15 137.2(4) . . . . ?
N2 P2 C14 C19 -166.3(4) . . . . ?
C1 P2 C14 C19 74.1(4) . . . . ?
C20 P2 C14 C19 -47.4(5) . . . . ?
C19 C14 C15 C16 0.8(7) . . . . ?
P2 C14 C15 C16 176.4(4) . . . . ?
C14 C15 C16 C17 0.7(8) . . . . ?
C15 C16 C17 C18 -1.0(8) . . . . ?
C16 C17 C18 C19 -0.2(8) . . . . ?
C17 C18 C19 C14 1.7(8) . . . . ?
C15 C14 C19 C18 -2.0(7) . . . . ?
P2 C14 C19 C18 -177.3(4) . . . . ?
N2 P2 C20 C21 116.1(5) . . . . ?
C1 P2 C20 C21 -124.9(5) . . . . ?
C14 P2 C20 C21 -3.7(5) . . . . ?
N2 P2 C20 C25 -57.1(4) . . . . ?
C1 P2 C20 C25 61.9(4) . . . . ?
C14 P2 C20 C25 -177.0(4) . . . . ?
C25 C20 C21 C22 -1.9(8) . . . . ?
P2 C20 C21 C22 -175.0(4) . . . . ?
C20 C21 C22 C23 -0.4(8) . . . . ?
C21 C22 C23 C24 2.1(9) . . . . ?
C22 C23 C24 C25 -1.3(9) . . . . ?
C23 C24 C25 C20 -1.0(8) . . . . ?
C21 C20 C25 C24 2.6(8) . . . . ?
P2 C20 C25 C24 176.3(4) . . . . ?
C1 P2 N2 Si2 -166.7(3) . . . . ?
C14 P2 N2 Si2 73.1(3) . . . . ?
C20 P2 N2 Si2 -46.7(4) . . . . ?
C1 P2 N2 U1 6.7(3) . . . . ?
C14 P2 N2 U1 -113.5(2) . . . . ?
C20 P2 N2 U1 126.7(2) . . . . ?
N4 U1 N2 P2 -53.4(2) . . . . ?
N1 U1 N2 P2 49.4(2) . . . . ?
Cl3 U1 N2 P2 132.69(17) . . . . ?
C1 U1 N2 P2 -4.52(17) . . . . ?
Cl1 U1 N2 P2 -130.2(3) . . . . ?
Cl2 U1 N2 P2 -140.86(18) . . . . ?
N4 U1 N2 Si2 119.2(3) . . . . ?
N1 U1 N2 Si2 -137.9(3) . . . . ?
Cl3 U1 N2 Si2 -54.7(3) . . . . ?
C1 U1 N2 Si2 168.1(4) . . . . ?
Cl1 U1 N2 Si2 42.4(6) . . . . ?
Cl2 U1 N2 Si2 31.8(3) . . . . ?
P2 N2 Si2 C29 92.9(4) . . . . ?
U1 N2 Si2 C29 -78.1(4) . . . . ?
P2 N2 Si2 C30 -148.2(3) . . . . ?
U1 N2 Si2 C30 40.7(4) . . . . ?
P2 N2 Si2 C31 -28.0(4) . . . . ?
U1 N2 Si2 C31 160.9(3) . . . . ?
P2 C1 C32 N3 96.3(6) . . . . ?
P1 C1 C32 N3 -94.2(6) . . . . ?
U1 C1 C32 N3 179.6(5) . . . . ?
P2 C1 C32 N4 -82.6(4) . . . . ?
P1 C1 C32 N4 87.0(4) . . . . ?
U1 C1 C32 N4 0.8(3) . . . . ?
N4 C32 N3 C33 -177.1(5) . . . . ?
C1 C32 N3 C33 4.3(8) . . . . ?
C32 N3 C33 C38 116.6(5) . . . . ?
C32 N3 C33 C34 -125.0(5) . . . . ?
N3 C33 C34 C35 -60.9(6) . . . . ?
C38 C33 C34 C35 56.8(6) . . . . ?
C33 C34 C35 C36 -56.8(6) . . . . ?
C34 C35 C36 C37 54.6(7) . . . . ?
C35 C36 C37 C38 -54.4(7) . . . . ?
N3 C33 C38 C37 62.6(6) . . . . ?
C34 C33 C38 C37 -56.5(7) . . . . ?
C36 C37 C38 C33 56.2(7) . . . . ?
N3 C32 N4 C39 2.1(7) . . . . ?
C1 C32 N4 C39 -179.0(4) . . . . ?
N3 C32 N4 U1 -179.8(4) . . . . ?
C1 C32 N4 U1 -1.0(4) . . . . ?
N2 U1 N4 C32 56.6(3) . . . . ?
N1 U1 N4 C32 -43.0(3) . . . . ?
Cl3 U1 N4 C32 -174.4(6) . . . . ?
C1 U1 N4 C32 0.6(3) . . . . ?
Cl1 U1 N4 C32 -138.2(3) . . . . ?
Cl2 U1 N4 C32 143.1(3) . . . . ?
N2 U1 N4 C39 -125.7(4) . . . . ?
N1 U1 N4 C39 134.7(4) . . . . ?
Cl3 U1 N4 C39 3.3(10) . . . . ?
C1 U1 N4 C39 178.4(4) . . . . ?
Cl1 U1 N4 C39 39.6(4) . . . . ?
Cl2 U1 N4 C39 -39.1(4) . . . . ?
C32 N4 C39 C40 63.8(5) . . . . ?
U1 N4 C39 C40 -113.8(4) . . . . ?
C32 N4 C39 C44 -64.8(6) . . . . ?
U1 N4 C39 C44 117.6(4) . . . . ?
N4 C39 C40 C41 -175.8(4) . . . . ?
C44 C39 C40 C41 -47.1(6) . . . . ?
C39 C40 C41 C42 50.9(6) . . . . ?
C40 C41 C42 C43 -56.2(6) . . . . ?
C41 C42 C43 C44 59.0(6) . . . . ?
C42 C43 C44 C39 -55.9(6) . . . . ?
N4 C39 C44 C43 177.9(4) . . . . ?
C40 C39 C44 C43 49.2(6) . . . . ?
U1 Cl2 Li1 O1 104.9(5) . . . . ?
U1 Cl2 Li1 O2 -128.4(4) . . . . ?
U1 Cl2 Li1 Cl1 -19.0(3) . . . . ?
U1 Cl1 Li1 O1 -110.0(4) . . . . ?
U1 Cl1 Li1 O2 134.9(4) . . . . ?
U1 Cl1 Li1 Cl2 19.0(3) . . . . ?
O2 Li1 O1 C45 -166.2(5) . . . . ?
Cl2 Li1 O1 C45 -35.6(8) . . . . ?
Cl1 Li1 O1 C45 77.9(6) . . . . ?
O2 Li1 O1 C48 14.0(8) . . . . ?
Cl2 Li1 O1 C48 144.6(5) . . . . ?
Cl1 Li1 O1 C48 -101.9(6) . . . . ?
C48 O1 C45 C46 -11.6(7) . . . . ?
Li1 O1 C45 C46 168.6(5) . . . . ?
O1 C45 C46 C47 29.4(7) . . . . ?
C45 C46 C47 C48 -35.8(7) . . . . ?
C45 O1 C48 C47 -11.6(7) . . . . ?
Li1 O1 C48 C47 168.3(5) . . . . ?
C46 C47 C48 O1 29.8(6) . . . . ?
O1 Li1 O2 C49 143.8(5) . . . . ?
Cl2 Li1 O2 C49 8.2(7) . . . . ?
Cl1 Li1 O2 C49 -93.8(5) . . . . ?
O1 Li1 O2 C52 -77.9(5) . . . . ?
Cl2 Li1 O2 C52 146.4(4) . . . . ?
Cl1 Li1 O2 C52 44.4(5) . . . . ?
C52 O2 C49 C50 8.1(6) . . . . ?
Li1 O2 C49 C50 148.5(5) . . . . ?
O2 C49 C50 C51 -28.5(6) . . . . ?
C49 C50 C51 C52 38.1(6) . . . . ?
C49 O2 C52 C51 16.3(6) . . . . ?
Li1 O2 C52 C51 -127.1(5) . . . . ?
C50 C51 C52 O2 -33.9(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.825
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.144

#=== End
_database_code_depnum_ccdc_archive 'CCDC 993184'
