# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2015

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1051779'
_audit_update_record             
;
2015-04-16 deposited with the CCDC.
2015-04-22 downloaded from the CCDC.
;
_audit_creation_date             2015-03-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 1
;
_chemical_formula_moiety         '0.5(C68 H120 N2 Si4 U2)'
_chemical_formula_sum            'C34 H60 N Si2 U'
_chemical_formula_weight         777.04
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P b c 21'
_space_group_name_Hall           'P 2c -2b'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y+1/2, z'
'x, -y+1/2, z+1/2'

_cell_length_a                   12.54240(10)
_cell_length_b                   22.7691(3)
_cell_length_c                   24.9695(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7130.77(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    11478
_cell_measurement_theta_min      3.9570
_cell_measurement_theta_max      61.0560
_shelx_estimated_absorpt_T_max   0.654
_shelx_estimated_absorpt_T_min   0.489
_exptl_absorpt_coefficient_mu    4.641
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3128
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            96143
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         1.624
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         3
_diffrn_standards_interval_count 120
_diffrn_standards_interval_time  0
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.954
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                14154
_reflns_number_total             15976
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies
Version 1.171.37.31 
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies
Version 1.171.37.31 
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies
Version 1.171.37.31 
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXL (Sheldrick, 2008)'
_refine_diff_density_max         0.869
_refine_diff_density_min         -1.895
_refine_diff_density_rms         0.414
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.267(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.223
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         15976
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0334
_refine_ls_restrained_S_all      1.223
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0524P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0982
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.733(7) 0.267(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C23(H23), C82(H82), C26(H26), C70(H70), C67(H67), C32(H32), C79(H79),
 C29(H29), C73(H73), C20(H20), C76(H76), C17(H17)
3.b Me refined with riding coordinates:
 C27(H27A,H27B,H27C), C25(H25A,H25B,H25C), C72(H72A,H72B,H72C), C5(H5A,H5B,
 H5C), C83(H83A,H83B,H83C), C71(H71A,H71B,H71C), C22(H22A,H22B,H22C), C58(H58A,
 H58B,H58C), C31(H31A,H31B,H31C), C80(H80A,H80B,H80C), C55(H55A,H55B,H55C),
 C21(H21A,H21B,H21C), C24(H24A,H24B,H24C), C19(H19A,H19B,H19C), C77(H77A,H77B,
 H77C), C75(H75A,H75B,H75C), C69(H69A,H69B,H69C), C78(H78A,H78B,H78C), C34(H34A,
 H34B,H34C), C30(H30A,H30B,H30C), C6(H6A,H6B,H6C), C33(H33A,H33B,H33C), C7(H7A,
 H7B,H7C), C28(H28A,H28B,H28C), C18(H18A,H18B,H18C), C8(H8A,H8B,H8C), C68(H68A,
 H68B,H68C), C74(H74A,H74B,H74C), C81(H81A,H81B,H81C), C57(H57A,H57B,H57C),
 C56(H56A,H56B,H56C), C84(H84A,H84B,H84C)
3.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C14(H14), C60(H60), C15(H15), C13(H13), C61(H61), C11(H11),
 C63(H63), C65(H65), C64(H64), C66(H66), C16(H16)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.14054(3) 0.72585(2) 0.27949(2) 0.02374(9) Uani 1 1 d . . . . .
U51 U -0.18339(3) 0.73262(2) 0.22034(2) 0.02310(9) Uani 1 1 d . . . . .
Si1 Si 0.1989(2) 0.84971(12) 0.41733(11) 0.0346(6) Uani 1 1 d . . . . .
Si6 Si -0.2296(2) 0.84853(12) 0.07147(11) 0.0339(6) Uani 1 1 d . . . . .
C51 C -0.1228(8) 0.7820(4) 0.3174(4) 0.026(2) Uani 1 1 d . . . . .
C3 C 0.1897(9) 0.7658(5) 0.1709(4) 0.034(3) Uani 1 1 d . . . . .
Si2 Si 0.2538(2) 0.55859(11) 0.35563(10) 0.0299(6) Uani 1 1 d . . . . .
Si3 Si -0.3245(2) 0.56886(12) 0.15287(11) 0.0307(6) Uani 1 1 d . . . . .
C10 C 0.1737(10) 0.7335(4) 0.3869(4) 0.032(2) Uani 1 1 d . . . . .
H10 H 0.1311 0.7390 0.4180 0.038 Uiso 1 1 calc R . . . .
C23 C 0.3090(9) 0.8349(5) 0.4681(5) 0.043(3) Uani 1 1 d . . . . .
H23 H 0.3066 0.8675 0.4950 0.052 Uiso 1 1 calc R . . . .
N1 N 0.0175(6) 0.7387(3) 0.1925(3) 0.0250(17) Uani 1 1 d . . . . .
N51 N -0.0583(7) 0.7325(3) 0.3080(3) 0.0280(18) Uani 1 1 d . . . . .
C14 C 0.3512(6) 0.7087(4) 0.2742(5) 0.031(2) Uani 1 1 d . . . . .
H14 H 0.4001 0.7024 0.2457 0.037 Uiso 1 1 calc R . . . .
C82 C -0.3567(9) 0.8382(5) 0.0294(5) 0.049(3) Uani 1 1 d . . . . .
H82 H -0.3541 0.8685 0.0004 0.059 Uiso 1 1 calc R . . . .
C26 C 0.2219(10) 0.5032(5) 0.3009(4) 0.044(3) Uani 1 1 d . . . . .
H26 H 0.2271 0.4638 0.3185 0.053 Uiso 1 1 calc R . . . .
C62 C -0.2439(8) 0.7941(4) 0.1281(4) 0.030(2) Uani 1 1 d . . . . .
C27 C 0.1057(9) 0.5080(4) 0.2810(5) 0.050(3) Uani 1 1 d . . . . .
H27A H 0.0574 0.5095 0.3119 0.075 Uiso 1 1 calc R . . . .
H27B H 0.0975 0.5438 0.2596 0.075 Uiso 1 1 calc R . . . .
H27C H 0.0884 0.4736 0.2590 0.075 Uiso 1 1 calc R . . . .
C25 C 0.2958(13) 0.7781(6) 0.4987(6) 0.060(4) Uani 1 1 d . . . . .
H25A H 0.2251 0.7771 0.5153 0.090 Uiso 1 1 calc R . . . .
H25B H 0.3030 0.7448 0.4740 0.090 Uiso 1 1 calc R . . . .
H25C H 0.3507 0.7754 0.5265 0.090 Uiso 1 1 calc R . . . .
C60 C -0.2363(8) 0.6776(4) 0.1298(4) 0.029(2) Uani 1 1 d . . . . .
H60 H -0.1954 0.6496 0.1105 0.035 Uiso 1 1 calc R . . . .
C2 C 0.1793(8) 0.7019(5) 0.1661(4) 0.035(2) Uani 1 1 d . . . . .
C72 C -0.1358(9) 0.5091(4) 0.1931(4) 0.039(2) Uani 1 1 d . . . . .
H72A H -0.1271 0.5433 0.2164 0.059 Uiso 1 1 calc R . . . .
H72B H -0.1769 0.4788 0.2118 0.059 Uiso 1 1 calc R . . . .
H72C H -0.0655 0.4934 0.1836 0.059 Uiso 1 1 calc R . . . .
C54 C -0.1241(8) 0.6842(4) 0.3184(4) 0.028(2) Uani 1 1 d . . . . .
C5 C 0.0250(9) 0.6302(4) 0.1727(4) 0.040(2) Uani 1 1 d . . . . .
H5A H -0.0492 0.6327 0.1847 0.060 Uiso 1 1 calc R . . . .
H5B H 0.0270 0.6182 0.1351 0.060 Uiso 1 1 calc R . . . .
H5C H 0.0632 0.6012 0.1945 0.060 Uiso 1 1 calc R . . . .
C1 C 0.0768(8) 0.6884(4) 0.1787(3) 0.028(2) Uani 1 1 d . . . . .
C53 C -0.2267(8) 0.7025(5) 0.3336(4) 0.033(2) Uani 1 1 d . . . . .
C83 C -0.3642(14) 0.7796(6) 0.0019(7) 0.077(5) Uani 1 1 d . . . . .
H83A H -0.2985 0.7722 -0.0182 0.116 Uiso 1 1 calc R . . . .
H83B H -0.3739 0.7486 0.0288 0.116 Uiso 1 1 calc R . . . .
H83C H -0.4250 0.7796 -0.0227 0.116 Uiso 1 1 calc R . . . .
C15 C 0.3401(8) 0.7676(4) 0.2861(5) 0.033(2) Uani 1 1 d . . . . .
H15 H 0.3839 0.7915 0.2640 0.040 Uiso 1 1 calc R . . . .
C13 C 0.3086(7) 0.6556(5) 0.2934(4) 0.031(2) Uani 1 1 d . . . . .
H13 H 0.3321 0.6229 0.2729 0.037 Uiso 1 1 calc R . . . .
C61 C -0.2144(9) 0.7353(4) 0.1117(4) 0.028(2) Uani 1 1 d . . . . .
H61 H -0.1691 0.7355 0.0813 0.034 Uiso 1 1 calc R . . . .
C71 C -0.2062(11) 0.4722(5) 0.1069(5) 0.056(3) Uani 1 1 d . . . . .
H71A H -0.2438 0.4822 0.0737 0.084 Uiso 1 1 calc R . . . .
H71B H -0.1353 0.4569 0.0983 0.084 Uiso 1 1 calc R . . . .
H71C H -0.2467 0.4423 0.1265 0.084 Uiso 1 1 calc R . . . .
C22 C 0.2396(12) 0.9730(5) 0.4230(5) 0.062(3) Uani 1 1 d . . . . .
H22A H 0.2898 0.9618 0.4513 0.093 Uiso 1 1 calc R . . . .
H22B H 0.2663 1.0079 0.4044 0.093 Uiso 1 1 calc R . . . .
H22C H 0.1699 0.9816 0.4389 0.093 Uiso 1 1 calc R . . . .
C11 C 0.1818(8) 0.6737(4) 0.3737(4) 0.027(2) Uani 1 1 d . . . . .
H11 H 0.1373 0.6504 0.3960 0.033 Uiso 1 1 calc R . . . .
C70 C -0.1952(8) 0.5274(4) 0.1417(4) 0.031(2) Uani 1 1 d . . . . .
H70 H -0.1466 0.5547 0.1220 0.038 Uiso 1 1 calc R . . . .
C58 C -0.0803(9) 0.6229(4) 0.3188(4) 0.036(2) Uani 1 1 d . . . . .
H58A H -0.1377 0.5951 0.3268 0.055 Uiso 1 1 calc R . . . .
H58B H -0.0498 0.6139 0.2836 0.055 Uiso 1 1 calc R . . . .
H58C H -0.0247 0.6198 0.3462 0.055 Uiso 1 1 calc R . . . .
C31 C 0.1992(10) 0.5688(6) 0.4683(5) 0.052(3) Uani 1 1 d . . . . .
H31A H 0.2105 0.6110 0.4631 0.078 Uiso 1 1 calc R . . . .
H31B H 0.1444 0.5627 0.4958 0.078 Uiso 1 1 calc R . . . .
H31C H 0.2660 0.5505 0.4799 0.078 Uiso 1 1 calc R . . . .
C67 C -0.4043(9) 0.5662(5) 0.0878(4) 0.045(3) Uani 1 1 d . . . . .
H67 H -0.4201 0.5240 0.0803 0.054 Uiso 1 1 calc R . . . .
C80 C -0.1384(11) 0.9489(6) 0.1270(6) 0.063(4) Uani 1 1 d . . . . .
H80A H -0.1186 0.9194 0.1537 0.094 Uiso 1 1 calc R . . . .
H80B H -0.0792 0.9545 0.1019 0.094 Uiso 1 1 calc R . . . .
H80C H -0.1544 0.9862 0.1449 0.094 Uiso 1 1 calc R . . . .
C59 C -0.3028(7) 0.6492(4) 0.1691(4) 0.029(2) Uani 1 1 d . . . . .
C55 C -0.0748(10) 0.8428(4) 0.3158(4) 0.043(3) Uani 1 1 d . . . . .
H55A H -0.0005 0.8403 0.3037 0.064 Uiso 1 1 calc R . . . .
H55B H -0.1154 0.8674 0.2909 0.064 Uiso 1 1 calc R . . . .
H55C H -0.0772 0.8602 0.3516 0.064 Uiso 1 1 calc R . . . .
C21 C 0.1519(10) 0.9390(5) 0.3396(5) 0.053(3) Uani 1 1 d . . . . .
H21A H 0.1463 0.9059 0.3146 0.079 Uiso 1 1 calc R . . . .
H21B H 0.0816 0.9474 0.3549 0.079 Uiso 1 1 calc R . . . .
H21C H 0.1780 0.9737 0.3204 0.079 Uiso 1 1 calc R . . . .
C24 C 0.4162(10) 0.8368(6) 0.4426(5) 0.061(4) Uani 1 1 d . . . . .
H24A H 0.4242 0.8738 0.4229 0.092 Uiso 1 1 calc R . . . .
H24B H 0.4713 0.8343 0.4703 0.092 Uiso 1 1 calc R . . . .
H24C H 0.4236 0.8037 0.4178 0.092 Uiso 1 1 calc R . . . .
C63 C -0.3031(8) 0.8147(4) 0.1726(4) 0.033(2) Uani 1 1 d . . . . .
H63 H -0.2977 0.8561 0.1762 0.040 Uiso 1 1 calc R . . . .
C19 C 0.0774(11) 0.8848(6) 0.5103(5) 0.064(4) Uani 1 1 d . . . . .
H19A H 0.1296 0.9169 0.5103 0.096 Uiso 1 1 calc R . . . .
H19B H 0.0081 0.8998 0.5222 0.096 Uiso 1 1 calc R . . . .
H19C H 0.1013 0.8538 0.5346 0.096 Uiso 1 1 calc R . . . .
C12 C 0.2384(7) 0.6382(4) 0.3360(4) 0.0275(19) Uani 1 1 d . . . . .
C77 C -0.0004(9) 0.8259(5) 0.0543(4) 0.045(3) Uani 1 1 d . . . . .
H77A H -0.0052 0.8000 0.0855 0.068 Uiso 1 1 calc R . . . .
H77B H 0.0511 0.8098 0.0287 0.068 Uiso 1 1 calc R . . . .
H77C H 0.0230 0.8650 0.0657 0.068 Uiso 1 1 calc R . . . .
C32 C 0.4019(9) 0.5508(5) 0.3722(5) 0.044(3) Uani 1 1 d . . . . .
H32 H 0.4395 0.5575 0.3374 0.053 Uiso 1 1 calc R . . . .
C75 C -0.3631(11) 0.5268(6) 0.2613(5) 0.062(4) Uani 1 1 d . . . . .
H75A H -0.3399 0.5657 0.2733 0.093 Uiso 1 1 calc R . . . .
H75B H -0.4173 0.5116 0.2860 0.093 Uiso 1 1 calc R . . . .
H75C H -0.3019 0.5000 0.2608 0.093 Uiso 1 1 calc R . . . .
C69 C -0.3439(11) 0.5910(5) 0.0379(4) 0.053(3) Uani 1 1 d . . . . .
H69A H -0.2750 0.5710 0.0344 0.080 Uiso 1 1 calc R . . . .
H69B H -0.3867 0.5841 0.0057 0.080 Uiso 1 1 calc R . . . .
H69C H -0.3323 0.6332 0.0425 0.080 Uiso 1 1 calc R . . . .
C78 C -0.1015(10) 0.8722(6) -0.0226(5) 0.059(3) Uani 1 1 d . . . . .
H78A H -0.1711 0.8755 -0.0401 0.089 Uiso 1 1 calc R . . . .
H78B H -0.0777 0.9111 -0.0109 0.089 Uiso 1 1 calc R . . . .
H78C H -0.0496 0.8559 -0.0479 0.089 Uiso 1 1 calc R . . . .
C34 C 0.4358(11) 0.4895(5) 0.3896(6) 0.064(4) Uani 1 1 d . . . . .
H34A H 0.4057 0.4604 0.3650 0.096 Uiso 1 1 calc R . . . .
H34B H 0.5138 0.4867 0.3891 0.096 Uiso 1 1 calc R . . . .
H34C H 0.4097 0.4819 0.4260 0.096 Uiso 1 1 calc R . . . .
C79 C -0.2356(11) 0.9283(4) 0.0967(4) 0.048(3) Uani 1 1 d . . . . .
H79 H -0.2946 0.9287 0.1236 0.058 Uiso 1 1 calc R . . . .
C29 C 0.1624(8) 0.5408(5) 0.4151(4) 0.036(2) Uani 1 1 d . . . . .
H29 H 0.0910 0.5579 0.4066 0.044 Uiso 1 1 calc R . . . .
C9 C 0.2117(8) 0.7885(4) 0.3668(4) 0.031(2) Uani 1 1 d . . . . .
C30 C 0.1455(10) 0.4749(5) 0.4245(5) 0.055(3) Uani 1 1 d . . . . .
H30A H 0.1221 0.4563 0.3911 0.083 Uiso 1 1 calc R . . . .
H30B H 0.2125 0.4570 0.4363 0.083 Uiso 1 1 calc R . . . .
H30C H 0.0909 0.4692 0.4521 0.083 Uiso 1 1 calc R . . . .
C6 C 0.2631(9) 0.6620(5) 0.1452(4) 0.045(3) Uani 1 1 d . . . . .
H6A H 0.3293 0.6840 0.1399 0.067 Uiso 1 1 calc R . . . .
H6B H 0.2754 0.6302 0.1709 0.067 Uiso 1 1 calc R . . . .
H6C H 0.2398 0.6453 0.1109 0.067 Uiso 1 1 calc R . . . .
C33 C 0.4478(10) 0.5970(6) 0.4100(5) 0.055(3) Uani 1 1 d . . . . .
H33A H 0.4253 0.6362 0.3983 0.082 Uiso 1 1 calc R . . . .
H33B H 0.4218 0.5899 0.4464 0.082 Uiso 1 1 calc R . . . .
H33C H 0.5258 0.5947 0.4096 0.082 Uiso 1 1 calc R . . . .
C7 C 0.2805(10) 0.8033(6) 0.1555(5) 0.055(3) Uani 1 1 d . . . . .
H7A H 0.3417 0.7786 0.1461 0.083 Uiso 1 1 calc R . . . .
H7B H 0.2606 0.8274 0.1245 0.083 Uiso 1 1 calc R . . . .
H7C H 0.2997 0.8289 0.1855 0.083 Uiso 1 1 calc R . . . .
C28 C 0.2989(11) 0.5007(6) 0.2531(6) 0.070(4) Uani 1 1 d . . . . .
H28A H 0.3723 0.4976 0.2663 0.105 Uiso 1 1 calc R . . . .
H28B H 0.2822 0.4663 0.2310 0.105 Uiso 1 1 calc R . . . .
H28C H 0.2913 0.5364 0.2317 0.105 Uiso 1 1 calc R . . . .
C73 C -0.4105(9) 0.5314(4) 0.2049(4) 0.044(3) Uani 1 1 d . . . . .
H73 H -0.4769 0.5554 0.2082 0.053 Uiso 1 1 calc R . . . .
C18 C -0.0162(10) 0.8090(5) 0.4538(5) 0.057(3) Uani 1 1 d . . . . .
H18A H -0.0256 0.7917 0.4181 0.085 Uiso 1 1 calc R . . . .
H18B H 0.0087 0.7788 0.4787 0.085 Uiso 1 1 calc R . . . .
H18C H -0.0845 0.8248 0.4663 0.085 Uiso 1 1 calc R . . . .
C8 C 0.0542(10) 0.8482(5) 0.1929(4) 0.047(3) Uani 1 1 d . . . . .
H8A H 0.1158 0.8741 0.1875 0.070 Uiso 1 1 calc R . . . .
H8B H -0.0007 0.8573 0.1663 0.070 Uiso 1 1 calc R . . . .
H8C H 0.0253 0.8543 0.2289 0.070 Uiso 1 1 calc R . . . .
C20 C 0.2288(10) 0.9235(4) 0.3840(5) 0.045(3) Uani 1 1 d . . . . .
H20 H 0.3002 0.9191 0.3667 0.054 Uiso 1 1 calc R . . . .
C76 C -0.1109(9) 0.8306(5) 0.0273(4) 0.041(2) Uani 1 1 d . . . . .
H76 H -0.1258 0.7906 0.0124 0.049 Uiso 1 1 calc R . . . .
C68 C -0.5118(10) 0.5979(6) 0.0927(6) 0.066(4) Uani 1 1 d . . . . .
H68A H -0.5504 0.5828 0.1239 0.098 Uiso 1 1 calc R . . . .
H68B H -0.4996 0.6401 0.0971 0.098 Uiso 1 1 calc R . . . .
H68C H -0.5539 0.5910 0.0603 0.098 Uiso 1 1 calc R . . . .
C17 C 0.0663(10) 0.8587(5) 0.4508(4) 0.048(3) Uani 1 1 d . . . . .
H17 H 0.0300 0.8905 0.4300 0.058 Uiso 1 1 calc R . . . .
C74 C -0.4462(13) 0.4692(5) 0.1875(7) 0.080(5) Uani 1 1 d . . . . .
H74A H -0.4768 0.4710 0.1514 0.119 Uiso 1 1 calc R . . . .
H74B H -0.3844 0.4428 0.1874 0.119 Uiso 1 1 calc R . . . .
H74C H -0.4998 0.4544 0.2126 0.119 Uiso 1 1 calc R . . . .
C4 C 0.0886(9) 0.7851(4) 0.1869(4) 0.031(2) Uani 1 1 d . . . . .
C81 C -0.2681(14) 0.9732(6) 0.0550(6) 0.077(4) Uani 1 1 d . . . . .
H81A H -0.3313 0.9591 0.0357 0.115 Uiso 1 1 calc R . . . .
H81B H -0.2847 1.0105 0.0726 0.115 Uiso 1 1 calc R . . . .
H81C H -0.2095 0.9789 0.0296 0.115 Uiso 1 1 calc R . . . .
C65 C -0.3975(8) 0.7312(3) 0.2261(5) 0.031(2) Uani 1 1 d . . . . .
H65 H -0.4493 0.7303 0.2539 0.037 Uiso 1 1 calc R . . . .
C64 C -0.3685(7) 0.7899(5) 0.2132(5) 0.033(2) Uani 1 1 d . . . . .
H64 H -0.3989 0.8183 0.2365 0.040 Uiso 1 1 calc R . . . .
C66 C -0.3710(7) 0.6745(4) 0.2092(4) 0.030(2) Uani 1 1 d . . . . .
H66 H -0.4072 0.6453 0.2294 0.037 Uiso 1 1 calc R . . . .
C57 C -0.3185(9) 0.6646(6) 0.3529(4) 0.044(3) Uani 1 1 d . . . . .
H57A H -0.3803 0.6896 0.3606 0.066 Uiso 1 1 calc R . . . .
H57B H -0.3372 0.6361 0.3250 0.066 Uiso 1 1 calc R . . . .
H57C H -0.2973 0.6437 0.3855 0.066 Uiso 1 1 calc R . . . .
C56 C -0.3133(9) 0.8057(5) 0.3505(4) 0.045(3) Uani 1 1 d . . . . .
H56A H -0.3767 0.7819 0.3581 0.067 Uiso 1 1 calc R . . . .
H56B H -0.2914 0.8264 0.3831 0.067 Uiso 1 1 calc R . . . .
H56C H -0.3299 0.8343 0.3224 0.067 Uiso 1 1 calc R . . . .
C52 C -0.2246(9) 0.7665(4) 0.3320(4) 0.033(2) Uani 1 1 d . . . . .
C16 C 0.2803(8) 0.8012(4) 0.3227(4) 0.034(2) Uani 1 1 d . . . . .
H16 H 0.2874 0.8422 0.3166 0.040 Uiso 1 1 calc R . . . .
C84 C -0.4591(10) 0.8492(8) 0.0605(6) 0.075(4) Uani 1 1 d . . . . .
H84A H -0.4549 0.8873 0.0785 0.112 Uiso 1 1 calc R . . . .
H84B H -0.5198 0.8491 0.0358 0.112 Uiso 1 1 calc R . . . .
H84C H -0.4687 0.8181 0.0873 0.112 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 C10 2.720(10) . ?
U1 N1 2.680(8) . ?
U1 N51 2.598(9) . ?
U1 C14 2.674(8) . ?
U1 C1 2.775(9) . ?
U1 C15 2.683(9) . ?
U1 C13 2.668(9) . ?
U1 C11 2.686(9) . ?
U1 C12 2.735(9) . ?
U1 C9 2.754(10) . ?
U1 C4 2.755(9) . ?
U1 C16 2.680(10) . ?
U51 C51 2.778(9) . ?
U51 N1 2.617(8) . ?
U51 N51 2.692(8) . ?
U51 C62 2.800(9) . ?
U51 C60 2.668(9) . ?
U51 C54 2.786(9) . ?
U51 C61 2.740(10) . ?
U51 C59 2.736(9) . ?
U51 C63 2.677(9) . ?
U51 C65 2.690(10) . ?
U51 C64 2.668(10) . ?
U51 C66 2.715(10) . ?
Si1 C23 1.904(11) . ?
Si1 C9 1.886(11) . ?
Si1 C20 1.912(11) . ?
Si1 C17 1.873(12) . ?
Si6 C82 1.924(11) . ?
Si6 C62 1.889(10) . ?
Si6 C79 1.924(11) . ?
Si6 C76 1.897(11) . ?
C51 N51 1.407(12) . ?
C51 C55 1.511(14) . ?
C51 C52 1.374(16) . ?
C3 C2 1.465(16) . ?
C3 C7 1.476(15) . ?
C3 C4 1.400(16) . ?
Si2 C26 1.903(11) . ?
Si2 C12 1.888(9) . ?
Si2 C32 1.911(11) . ?
Si2 C29 1.918(10) . ?
Si3 C70 1.897(10) . ?
Si3 C67 1.909(11) . ?
Si3 C59 1.894(10) . ?
Si3 C73 1.892(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.405(13) . ?
C10 C9 1.430(14) . ?
C23 H23 1.0000 . ?
C23 C25 1.512(17) . ?
C23 C24 1.488(17) . ?
N1 C1 1.408(12) . ?
N1 C4 1.389(12) . ?
N51 C54 1.398(12) . ?
C14 H14 0.9500 . ?
C14 C15 1.381(14) . ?
C14 C13 1.405(14) . ?
C82 H82 1.0000 . ?
C82 C83 1.505(18) . ?
C82 C84 1.522(18) . ?
C26 H26 1.0000 . ?
C26 C27 1.544(17) . ?
C26 C28 1.536(16) . ?
C62 C61 1.449(13) . ?
C62 C63 1.414(14) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C60 H60 0.9500 . ?
C60 C61 1.416(13) . ?
C60 C59 1.440(13) . ?
C2 C1 1.358(14) . ?
C2 C6 1.485(15) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C72 C70 1.540(13) . ?
C54 C53 1.405(15) . ?
C54 C58 1.500(13) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 C1 1.485(13) . ?
C53 C57 1.516(15) . ?
C53 C52 1.458(16) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C16 1.408(15) . ?
C13 H13 0.9500 . ?
C13 C12 1.438(13) . ?
C61 H61 0.9500 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C71 C70 1.534(15) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C20 1.495(16) . ?
C11 H11 0.9500 . ?
C11 C12 1.429(13) . ?
C70 H70 1.0000 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 C29 1.546(15) . ?
C67 H67 1.0000 . ?
C67 C69 1.562(17) . ?
C67 C68 1.534(16) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C80 C79 1.509(17) . ?
C59 C66 1.438(13) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C20 1.512(16) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C63 H63 0.9500 . ?
C63 C64 1.422(15) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C17 1.605(15) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C77 C76 1.544(15) . ?
C32 H32 1.0000 . ?
C32 C34 1.524(15) . ?
C32 C33 1.526(15) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C75 C73 1.533(17) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C78 C76 1.570(14) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C79 H79 1.0000 . ?
C79 C81 1.515(16) . ?
C29 H29 1.0000 . ?
C29 C30 1.535(15) . ?
C9 C16 1.427(15) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C73 H73 1.0000 . ?
C73 C74 1.547(15) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C17 1.536(17) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 C4 1.509(15) . ?
C20 H20 1.0000 . ?
C76 H76 1.0000 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C17 H17 1.0000 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C65 H65 0.9500 . ?
C65 C64 1.421(13) . ?
C65 C66 1.399(12) . ?
C64 H64 0.9500 . ?
C66 H66 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C56 C52 1.500(14) . ?
C16 H16 0.9500 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 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
C10 U1 C1 163.4(3) . . ?
C10 U1 C12 57.9(3) . . ?
C10 U1 C9 30.3(3) . . ?
C10 U1 C4 146.4(3) . . ?
N1 U1 C10 151.7(3) . . ?
N1 U1 C1 29.8(2) . . ?
N1 U1 C15 123.3(3) . . ?
N1 U1 C11 150.3(3) . . ?
N1 U1 C12 139.1(2) . . ?
N1 U1 C9 140.5(3) . . ?
N1 U1 C4 29.6(3) . . ?
N51 U1 C10 82.7(3) . . ?
N51 U1 N1 70.3(2) . . ?
N51 U1 C14 166.1(3) . . ?
N51 U1 C1 89.4(3) . . ?
N51 U1 C15 149.1(3) . . ?
N51 U1 C13 139.3(3) . . ?
N51 U1 C11 88.3(3) . . ?
N51 U1 C12 109.4(3) . . ?
N51 U1 C9 93.7(3) . . ?
N51 U1 C4 88.5(3) . . ?
N51 U1 C16 118.7(3) . . ?
C14 U1 C10 84.7(4) . . ?
C14 U1 N1 123.0(3) . . ?
C14 U1 C1 101.2(3) . . ?
C14 U1 C15 29.9(3) . . ?
C14 U1 C11 77.8(3) . . ?
C14 U1 C12 58.4(3) . . ?
C14 U1 C9 78.2(3) . . ?
C14 U1 C4 105.3(3) . . ?
C14 U1 C16 57.8(3) . . ?
C15 U1 C10 76.9(4) . . ?
C15 U1 C1 115.7(3) . . ?
C15 U1 C11 85.6(3) . . ?
C15 U1 C12 78.9(3) . . ?
C15 U1 C9 57.7(3) . . ?
C15 U1 C4 95.7(3) . . ?
C13 U1 C10 77.8(3) . . ?
C13 U1 N1 128.7(3) . . ?
C13 U1 C14 30.5(3) . . ?
C13 U1 C1 99.3(3) . . ?
C13 U1 C15 57.8(3) . . ?
C13 U1 C11 57.9(3) . . ?
C13 U1 C12 30.8(3) . . ?
C13 U1 C9 87.2(3) . . ?
C13 U1 C4 126.1(3) . . ?
C13 U1 C16 79.3(3) . . ?
C11 U1 C10 30.1(3) . . ?
C11 U1 C1 135.6(3) . . ?
C11 U1 C12 30.5(3) . . ?
C11 U1 C9 58.2(3) . . ?
C11 U1 C4 175.8(3) . . ?
C12 U1 C1 111.9(3) . . ?
C12 U1 C9 79.8(3) . . ?
C12 U1 C4 153.7(3) . . ?
C9 U1 C1 166.0(3) . . ?
C4 U1 C1 47.2(3) . . ?
C4 U1 C9 119.2(3) . . ?
C16 U1 C10 57.4(3) . . ?
C16 U1 N1 129.3(3) . . ?
C16 U1 C1 138.6(3) . . ?
C16 U1 C15 30.4(3) . . ?
C16 U1 C11 78.7(3) . . ?
C16 U1 C12 88.0(3) . . ?
C16 U1 C9 30.4(3) . . ?
C16 U1 C4 100.3(3) . . ?
C51 U51 C62 126.1(3) . . ?
C51 U51 C54 47.2(3) . . ?
N1 U51 C51 86.9(3) . . ?
N1 U51 N51 69.8(2) . . ?
N1 U51 C62 90.9(3) . . ?
N1 U51 C60 92.3(3) . . ?
N1 U51 C54 89.8(3) . . ?
N1 U51 C61 82.7(3) . . ?
N1 U51 C59 116.1(2) . . ?
N1 U51 C63 112.6(3) . . ?
N1 U51 C65 167.4(3) . . ?
N1 U51 C64 142.6(3) . . ?
N1 U51 C66 146.5(3) . . ?
N51 U51 C51 29.8(3) . . ?
N51 U51 C62 145.8(3) . . ?
N51 U51 C54 29.5(3) . . ?
N51 U51 C61 152.5(3) . . ?
N51 U51 C59 134.3(2) . . ?
N51 U51 C66 126.0(3) . . ?
C60 U51 C51 175.8(3) . . ?
C60 U51 N51 146.4(3) . . ?
C60 U51 C62 58.1(3) . . ?
C60 U51 C54 128.7(3) . . ?
C60 U51 C61 30.3(3) . . ?
C60 U51 C59 30.9(3) . . ?
C60 U51 C63 79.1(3) . . ?
C60 U51 C65 78.0(3) . . ?
C60 U51 C64 87.5(3) . . ?
C60 U51 C66 57.9(3) . . ?
C54 U51 C62 173.2(3) . . ?
C61 U51 C51 153.3(3) . . ?
C61 U51 C62 30.3(3) . . ?
C61 U51 C54 156.4(3) . . ?
C59 U51 C51 147.0(3) . . ?
C59 U51 C62 79.3(3) . . ?
C59 U51 C54 106.4(3) . . ?
C59 U51 C61 58.3(3) . . ?
C63 U51 C51 105.1(3) . . ?
C63 U51 N51 133.6(2) . . ?
C63 U51 C62 29.8(3) . . ?
C63 U51 C54 144.8(3) . . ?
C63 U51 C61 57.6(3) . . ?
C63 U51 C59 88.2(3) . . ?
C63 U51 C65 58.1(3) . . ?
C63 U51 C66 79.0(3) . . ?
C65 U51 C51 103.4(3) . . ?
C65 U51 N51 122.6(3) . . ?
C65 U51 C62 77.2(3) . . ?
C65 U51 C54 102.4(3) . . ?
C65 U51 C61 84.9(3) . . ?
C65 U51 C59 58.0(3) . . ?
C65 U51 C66 30.0(3) . . ?
C64 U51 C51 95.6(3) . . ?
C64 U51 N51 124.2(3) . . ?
C64 U51 C62 57.6(3) . . ?
C64 U51 C54 118.9(3) . . ?
C64 U51 C61 78.4(3) . . ?
C64 U51 C59 80.3(3) . . ?
C64 U51 C63 30.9(3) . . ?
C64 U51 C65 30.8(3) . . ?
C64 U51 C66 58.5(3) . . ?
C66 U51 C51 121.6(3) . . ?
C66 U51 C62 85.7(3) . . ?
C66 U51 C54 97.4(3) . . ?
C66 U51 C61 77.7(3) . . ?
C66 U51 C59 30.6(3) . . ?
C23 Si1 C20 107.6(5) . . ?
C9 Si1 C23 104.7(5) . . ?
C9 Si1 C20 110.0(5) . . ?
C17 Si1 C23 111.5(5) . . ?
C17 Si1 C9 117.1(5) . . ?
C17 Si1 C20 105.8(5) . . ?
C62 Si6 C82 104.5(5) . . ?
C62 Si6 C79 111.7(5) . . ?
C62 Si6 C76 111.6(4) . . ?
C79 Si6 C82 105.1(5) . . ?
C76 Si6 C82 107.8(5) . . ?
C76 Si6 C79 115.1(5) . . ?
N51 C51 U51 71.8(5) . . ?
N51 C51 C55 120.0(9) . . ?
C55 C51 U51 117.2(6) . . ?
C52 C51 U51 82.7(6) . . ?
C52 C51 N51 111.8(9) . . ?
C52 C51 C55 127.9(9) . . ?
C2 C3 U1 75.4(5) . . ?
C2 C3 C7 128.5(11) . . ?
C7 C3 U1 125.8(8) . . ?
C4 C3 U1 69.1(6) . . ?
C4 C3 C2 104.7(9) . . ?
C4 C3 C7 126.3(10) . . ?
C26 Si2 C32 107.4(5) . . ?
C26 Si2 C29 106.8(5) . . ?
C12 Si2 C26 115.4(4) . . ?
C12 Si2 C32 104.1(4) . . ?
C12 Si2 C29 110.0(4) . . ?
C32 Si2 C29 113.2(5) . . ?
C70 Si3 C67 107.9(4) . . ?
C59 Si3 C70 112.9(4) . . ?
C59 Si3 C67 106.7(4) . . ?
C73 Si3 C70 111.3(5) . . ?
C73 Si3 C67 105.8(5) . . ?
C73 Si3 C59 111.8(4) . . ?
U1 C10 H10 136.6 . . ?
C11 C10 U1 73.6(6) . . ?
C11 C10 H10 111.0 . . ?
C11 C10 C9 137.9(11) . . ?
C9 C10 U1 76.2(6) . . ?
C9 C10 H10 111.0 . . ?
Si1 C23 H23 107.0 . . ?
C25 C23 Si1 114.1(8) . . ?
C25 C23 H23 107.0 . . ?
C24 C23 Si1 111.4(9) . . ?
C24 C23 H23 107.0 . . ?
C24 C23 C25 109.9(11) . . ?
U51 N1 U1 109.5(3) . . ?
C1 N1 U1 78.8(5) . . ?
C1 N1 U51 122.1(6) . . ?
C4 N1 U1 78.2(5) . . ?
C4 N1 U51 133.3(6) . . ?
C4 N1 C1 104.7(8) . . ?
U1 N51 U51 109.7(3) . . ?
C51 N51 U1 130.1(6) . . ?
C51 N51 U51 78.5(5) . . ?
C54 N51 U1 124.9(6) . . ?
C54 N51 U51 79.0(5) . . ?
C54 N51 C51 105.0(9) . . ?
U1 C14 H14 134.2 . . ?
C15 C14 U1 75.4(5) . . ?
C15 C14 H14 111.8 . . ?
C15 C14 C13 136.4(10) . . ?
C13 C14 U1 74.5(5) . . ?
C13 C14 H14 111.8 . . ?
Si6 C82 H82 106.5 . . ?
C83 C82 Si6 114.1(9) . . ?
C83 C82 H82 106.5 . . ?
C83 C82 C84 109.0(12) . . ?
C84 C82 Si6 113.6(8) . . ?
C84 C82 H82 106.5 . . ?
Si2 C26 H26 105.4 . . ?
C27 C26 Si2 112.5(7) . . ?
C27 C26 H26 105.4 . . ?
C28 C26 Si2 116.7(8) . . ?
C28 C26 H26 105.4 . . ?
C28 C26 C27 110.3(10) . . ?
Si6 C62 U51 156.7(5) . . ?
C61 C62 U51 72.6(5) . . ?
C61 C62 Si6 111.7(7) . . ?
C63 C62 U51 70.3(5) . . ?
C63 C62 Si6 114.9(7) . . ?
C63 C62 C61 131.4(9) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
U51 C60 H60 127.6 . . ?
C61 C60 U51 77.7(5) . . ?
C61 C60 H60 110.9 . . ?
C61 C60 C59 138.2(9) . . ?
C59 C60 U51 77.2(5) . . ?
C59 C60 H60 110.9 . . ?
C3 C2 U1 75.5(6) . . ?
C3 C2 C6 125.0(9) . . ?
C1 C2 U1 70.2(5) . . ?
C1 C2 C3 106.8(10) . . ?
C1 C2 C6 127.8(10) . . ?
C6 C2 U1 125.0(7) . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
N51 C54 U51 71.5(5) . . ?
N51 C54 C53 111.0(9) . . ?
N51 C54 C58 121.0(9) . . ?
C53 C54 U51 82.9(6) . . ?
C53 C54 C58 127.5(9) . . ?
C58 C54 U51 118.1(6) . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
N1 C1 U1 71.3(5) . . ?
N1 C1 C5 121.3(9) . . ?
C2 C1 U1 82.4(6) . . ?
C2 C1 N1 111.9(9) . . ?
C2 C1 C5 126.3(9) . . ?
C5 C1 U1 119.4(6) . . ?
C54 C53 U51 69.0(5) . . ?
C54 C53 C57 127.8(10) . . ?
C54 C53 C52 105.7(8) . . ?
C57 C53 U51 125.0(7) . . ?
C52 C53 U51 74.8(5) . . ?
C52 C53 C57 126.2(10) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
U1 C15 H15 135.0 . . ?
C14 C15 U1 74.7(5) . . ?
C14 C15 H15 112.0 . . ?
C14 C15 C16 136.1(9) . . ?
C16 C15 U1 74.6(6) . . ?
C16 C15 H15 112.0 . . ?
U1 C13 H13 130.2 . . ?
C14 C13 U1 75.0(5) . . ?
C14 C13 H13 111.9 . . ?
C14 C13 C12 136.2(10) . . ?
C12 C13 U1 77.2(5) . . ?
C12 C13 H13 111.9 . . ?
U51 C61 H61 135.1 . . ?
C62 C61 U51 77.1(5) . . ?
C62 C61 H61 112.0 . . ?
C60 C61 U51 72.0(5) . . ?
C60 C61 C62 135.9(10) . . ?
C60 C61 H61 112.0 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
U1 C11 H11 130.3 . . ?
C10 C11 U1 76.3(6) . . ?
C10 C11 H11 111.2 . . ?
C10 C11 C12 137.5(9) . . ?
C12 C11 U1 76.6(5) . . ?
C12 C11 H11 111.2 . . ?
Si3 C70 H70 106.5 . . ?
C72 C70 Si3 115.2(7) . . ?
C72 C70 H70 106.5 . . ?
C71 C70 Si3 114.4(7) . . ?
C71 C70 C72 107.1(8) . . ?
C71 C70 H70 106.5 . . ?
C54 C58 H58A 109.5 . . ?
C54 C58 H58B 109.5 . . ?
C54 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
Si3 C67 H67 107.1 . . ?
C69 C67 Si3 114.4(8) . . ?
C69 C67 H67 107.1 . . ?
C68 C67 Si3 112.2(8) . . ?
C68 C67 H67 107.1 . . ?
C68 C67 C69 108.7(10) . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
Si3 C59 U51 148.1(5) . . ?
C60 C59 U51 71.9(5) . . ?
C60 C59 Si3 111.8(7) . . ?
C66 C59 U51 73.9(5) . . ?
C66 C59 Si3 116.7(7) . . ?
C66 C59 C60 129.8(9) . . ?
C51 C55 H55A 109.5 . . ?
C51 C55 H55B 109.5 . . ?
C51 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
U51 C63 H63 127.6 . . ?
C62 C63 U51 79.9(6) . . ?
C62 C63 H63 111.5 . . ?
C62 C63 C64 137.0(9) . . ?
C64 C63 U51 74.2(6) . . ?
C64 C63 H63 111.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
Si2 C12 U1 151.7(5) . . ?
C13 C12 U1 72.0(5) . . ?
C13 C12 Si2 113.2(7) . . ?
C11 C12 U1 72.8(5) . . ?
C11 C12 Si2 115.0(7) . . ?
C11 C12 C13 129.6(9) . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
Si2 C32 H32 104.8 . . ?
C34 C32 Si2 114.7(8) . . ?
C34 C32 H32 104.8 . . ?
C33 C32 Si2 115.9(8) . . ?
C33 C32 H32 104.8 . . ?
C33 C32 C34 110.5(10) . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si6 C79 H79 104.9 . . ?
C80 C79 Si6 115.2(9) . . ?
C80 C79 H79 104.9 . . ?
C80 C79 C81 110.6(11) . . ?
C81 C79 Si6 114.9(9) . . ?
C81 C79 H79 104.9 . . ?
Si2 C29 H29 106.8 . . ?
C31 C29 Si2 113.6(7) . . ?
C31 C29 H29 106.8 . . ?
C30 C29 Si2 114.1(8) . . ?
C30 C29 C31 108.2(9) . . ?
C30 C29 H29 106.8 . . ?
Si1 C9 U1 152.2(5) . . ?
C10 C9 U1 73.5(6) . . ?
C10 C9 Si1 112.6(8) . . ?
C10 C9 C16 130.4(10) . . ?
C16 C9 U1 71.9(5) . . ?
C16 C9 Si1 114.7(7) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si3 C73 H73 106.5 . . ?
C75 C73 Si3 116.2(8) . . ?
C75 C73 H73 106.5 . . ?
C75 C73 C74 108.0(10) . . ?
C74 C73 Si3 112.6(8) . . ?
C74 C73 H73 106.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
Si1 C20 H20 106.0 . . ?
C22 C20 Si1 113.4(8) . . ?
C22 C20 C21 111.1(10) . . ?
C22 C20 H20 106.0 . . ?
C21 C20 Si1 113.5(8) . . ?
C21 C20 H20 106.0 . . ?
Si6 C76 H76 105.5 . . ?
C77 C76 Si6 117.7(7) . . ?
C77 C76 C78 108.6(9) . . ?
C77 C76 H76 105.5 . . ?
C78 C76 Si6 113.0(8) . . ?
C78 C76 H76 105.5 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
Si1 C17 H17 104.6 . . ?
C19 C17 Si1 112.1(8) . . ?
C19 C17 H17 104.6 . . ?
C18 C17 Si1 122.6(8) . . ?
C18 C17 C19 106.7(10) . . ?
C18 C17 H17 104.6 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C3 C4 U1 82.6(6) . . ?
C3 C4 C8 125.9(10) . . ?
N1 C4 U1 72.2(5) . . ?
N1 C4 C3 111.9(9) . . ?
N1 C4 C8 122.0(10) . . ?
C8 C4 U1 116.7(7) . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
U51 C65 H65 136.2 . . ?
C64 C65 U51 73.8(6) . . ?
C64 C65 H65 111.2 . . ?
C66 C65 U51 76.0(6) . . ?
C66 C65 H65 111.2 . . ?
C66 C65 C64 137.6(11) . . ?
U51 C64 H64 129.9 . . ?
C63 C64 U51 74.9(5) . . ?
C63 C64 H64 113.5 . . ?
C65 C64 U51 75.5(6) . . ?
C65 C64 C63 133.1(10) . . ?
C65 C64 H64 113.5 . . ?
U51 C66 H66 134.6 . . ?
C59 C66 U51 75.5(5) . . ?
C59 C66 H66 112.0 . . ?
C65 C66 U51 74.0(6) . . ?
C65 C66 C59 136.1(10) . . ?
C65 C66 H66 112.0 . . ?
C53 C57 H57A 109.5 . . ?
C53 C57 H57B 109.5 . . ?
C53 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C52 C56 H56A 109.5 . . ?
C52 C56 H56B 109.5 . . ?
C52 C56 H56C 109.5 . . ?
C51 C52 U51 69.6(6) . . ?
C51 C52 C53 106.4(9) . . ?
C51 C52 C56 128.2(10) . . ?
C53 C52 U51 76.5(5) . . ?
C53 C52 C56 124.9(10) . . ?
C56 C52 U51 125.3(7) . . ?
U1 C16 H16 128.6 . . ?
C15 C16 U1 74.9(6) . . ?
C15 C16 C9 135.4(9) . . ?
C15 C16 H16 112.3 . . ?
C9 C16 U1 77.7(6) . . ?
C9 C16 H16 112.3 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 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
U1 C3 C2 C1 63.7(7) . . . . ?
U1 C3 C2 C6 -122.8(10) . . . . ?
U1 C3 C4 N1 -67.4(7) . . . . ?
U1 C3 C4 C8 117.8(10) . . . . ?
U1 C10 C11 C12 51.7(12) . . . . ?
U1 C10 C9 Si1 151.1(6) . . . . ?
U1 C10 C9 C16 -47.4(10) . . . . ?
U1 N1 C1 C2 -73.3(7) . . . . ?
U1 N1 C1 C5 113.6(8) . . . . ?
U1 N1 C4 C3 74.1(8) . . . . ?
U1 N1 C4 C8 -110.9(9) . . . . ?
U1 N51 C54 U51 -106.4(5) . . . . ?
U1 N51 C54 C53 179.1(6) . . . . ?
U1 N51 C54 C58 5.8(12) . . . . ?
U1 C14 C15 C16 47.1(13) . . . . ?
U1 C14 C13 C12 -52.2(11) . . . . ?
U1 C2 C1 N1 66.3(6) . . . . ?
U1 C2 C1 C5 -121.1(9) . . . . ?
U1 C15 C16 C9 54.0(12) . . . . ?
U1 C13 C12 Si2 150.2(5) . . . . ?
U1 C13 C12 C11 -47.9(9) . . . . ?
U1 C11 C12 Si2 -150.8(6) . . . . ?
U1 C11 C12 C13 47.6(9) . . . . ?
U1 C9 C16 C15 -53.0(12) . . . . ?
U51 C51 N51 U1 106.1(6) . . . . ?
U51 C51 N51 C54 -75.1(6) . . . . ?
U51 C51 C52 C53 68.4(7) . . . . ?
U51 C51 C52 C56 -119.5(11) . . . . ?
U51 N1 C1 U1 -106.1(5) . . . . ?
U51 N1 C1 C2 -179.4(6) . . . . ?
U51 N1 C1 C5 7.5(11) . . . . ?
U51 N1 C4 U1 105.8(6) . . . . ?
U51 N1 C4 C3 179.8(7) . . . . ?
U51 N1 C4 C8 -5.2(13) . . . . ?
U51 N51 C54 C53 -74.4(7) . . . . ?
U51 N51 C54 C58 112.2(8) . . . . ?
U51 C62 C61 C60 46.3(12) . . . . ?
U51 C62 C63 C64 -53.4(12) . . . . ?
U51 C60 C61 C62 -47.8(12) . . . . ?
U51 C60 C59 Si3 -146.3(5) . . . . ?
U51 C60 C59 C66 49.3(10) . . . . ?
U51 C54 C53 C57 118.7(10) . . . . ?
U51 C54 C53 C52 -66.5(7) . . . . ?
U51 C53 C52 C51 -63.7(7) . . . . ?
U51 C53 C52 C56 123.9(11) . . . . ?
U51 C59 C66 C65 47.3(12) . . . . ?
U51 C63 C64 C65 -52.6(11) . . . . ?
U51 C65 C64 C63 52.4(11) . . . . ?
U51 C65 C66 C59 -47.8(12) . . . . ?
Si1 C9 C16 U1 -150.9(6) . . . . ?
Si1 C9 C16 C15 156.1(11) . . . . ?
Si6 C62 C61 U51 155.6(6) . . . . ?
Si6 C62 C61 C60 -158.1(10) . . . . ?
Si6 C62 C63 U51 -155.4(6) . . . . ?
Si6 C62 C63 C64 151.2(11) . . . . ?
C51 N51 C54 U51 74.8(6) . . . . ?
C51 N51 C54 C53 0.3(11) . . . . ?
C51 N51 C54 C58 -173.0(8) . . . . ?
C3 C2 C1 U1 -67.3(7) . . . . ?
C3 C2 C1 N1 -1.0(11) . . . . ?
C3 C2 C1 C5 171.6(9) . . . . ?
Si3 C59 C66 U51 147.6(6) . . . . ?
Si3 C59 C66 C65 -165.1(10) . . . . ?
C10 C11 C12 U1 -51.6(12) . . . . ?
C10 C11 C12 Si2 157.6(11) . . . . ?
C10 C11 C12 C13 -4.1(19) . . . . ?
C10 C9 C16 U1 47.9(10) . . . . ?
C10 C9 C16 C15 -5(2) . . . . ?
C23 Si1 C9 U1 171.6(11) . . . . ?
C23 Si1 C9 C10 74.2(9) . . . . ?
C23 Si1 C9 C16 -90.4(8) . . . . ?
C23 Si1 C17 C19 29.4(10) . . . . ?
C23 Si1 C17 C18 -99.5(10) . . . . ?
N51 C51 C52 U51 -67.0(7) . . . . ?
N51 C51 C52 C53 1.5(11) . . . . ?
N51 C51 C52 C56 173.5(10) . . . . ?
N51 C54 C53 U51 67.0(6) . . . . ?
N51 C54 C53 C57 -174.2(9) . . . . ?
N51 C54 C53 C52 0.5(11) . . . . ?
C14 C15 C16 U1 -47.2(13) . . . . ?
C14 C15 C16 C9 7(2) . . . . ?
C14 C13 C12 U1 51.5(11) . . . . ?
C14 C13 C12 Si2 -158.3(10) . . . . ?
C14 C13 C12 C11 3.7(18) . . . . ?
C82 Si6 C62 U51 176.8(12) . . . . ?
C82 Si6 C62 C61 80.5(8) . . . . ?
C82 Si6 C62 C63 -85.3(8) . . . . ?
C82 Si6 C76 C77 -170.5(8) . . . . ?
C82 Si6 C76 C78 61.6(9) . . . . ?
C26 Si2 C12 U1 33.0(12) . . . . ?
C26 Si2 C12 C13 -62.0(9) . . . . ?
C26 Si2 C12 C11 133.3(7) . . . . ?
C62 Si6 C76 C77 -56.2(9) . . . . ?
C62 Si6 C76 C78 175.8(8) . . . . ?
C62 C63 C64 U51 55.2(12) . . . . ?
C62 C63 C64 C65 3(2) . . . . ?
C60 C59 C66 U51 -48.6(10) . . . . ?
C60 C59 C66 C65 -1.3(19) . . . . ?
C2 C3 C4 U1 67.7(7) . . . . ?
C2 C3 C4 N1 0.3(11) . . . . ?
C2 C3 C4 C8 -174.5(9) . . . . ?
C54 C53 C52 U51 62.5(6) . . . . ?
C54 C53 C52 C51 -1.2(11) . . . . ?
C54 C53 C52 C56 -173.6(10) . . . . ?
C1 N1 C4 U1 -75.0(5) . . . . ?
C1 N1 C4 C3 -0.9(10) . . . . ?
C1 N1 C4 C8 174.1(9) . . . . ?
C15 C14 C13 U1 48.0(12) . . . . ?
C15 C14 C13 C12 -4(2) . . . . ?
C13 C14 C15 U1 -47.7(12) . . . . ?
C13 C14 C15 C16 -1(2) . . . . ?
C61 C62 C63 U51 42.3(11) . . . . ?
C61 C62 C63 C64 -11(2) . . . . ?
C61 C60 C59 U51 -54.3(12) . . . . ?
C61 C60 C59 Si3 159.4(11) . . . . ?
C61 C60 C59 C66 -5.0(19) . . . . ?
C11 C10 C9 U1 45.0(13) . . . . ?
C11 C10 C9 Si1 -163.8(12) . . . . ?
C11 C10 C9 C16 -2(2) . . . . ?
C70 Si3 C59 U51 -37.7(10) . . . . ?
C70 Si3 C59 C60 52.8(8) . . . . ?
C70 Si3 C59 C66 -140.5(7) . . . . ?
C70 Si3 C73 C75 62.1(9) . . . . ?
C70 Si3 C73 C74 -63.1(11) . . . . ?
C58 C54 C53 U51 -120.2(10) . . . . ?
C58 C54 C53 C57 -1.5(17) . . . . ?
C58 C54 C53 C52 173.3(9) . . . . ?
C67 Si3 C70 C72 -162.8(8) . . . . ?
C67 Si3 C70 C71 -38.0(9) . . . . ?
C67 Si3 C59 U51 -156.1(8) . . . . ?
C67 Si3 C59 C60 -65.5(8) . . . . ?
C67 Si3 C59 C66 101.1(8) . . . . ?
C67 Si3 C73 C75 179.1(8) . . . . ?
C67 Si3 C73 C74 53.8(11) . . . . ?
C59 Si3 C70 C72 79.5(8) . . . . ?
C59 Si3 C70 C71 -155.7(8) . . . . ?
C59 Si3 C73 C75 -65.2(9) . . . . ?
C59 Si3 C73 C74 169.6(9) . . . . ?
C59 C60 C61 U51 54.2(12) . . . . ?
C59 C60 C61 C62 6(2) . . . . ?
C55 C51 N51 U1 -5.3(13) . . . . ?
C55 C51 N51 U51 -111.4(8) . . . . ?
C55 C51 N51 C54 173.5(8) . . . . ?
C55 C51 C52 U51 118.9(11) . . . . ?
C55 C51 C52 C53 -172.6(10) . . . . ?
C55 C51 C52 C56 -0.6(19) . . . . ?
C63 C62 C61 U51 -41.6(10) . . . . ?
C63 C62 C61 C60 5(2) . . . . ?
C32 Si2 C12 U1 150.5(9) . . . . ?
C32 Si2 C12 C13 55.5(8) . . . . ?
C32 Si2 C12 C11 -109.2(7) . . . . ?
C79 Si6 C62 U51 -70.0(14) . . . . ?
C79 Si6 C62 C61 -166.3(8) . . . . ?
C79 Si6 C62 C63 27.8(9) . . . . ?
C79 Si6 C76 C77 72.5(9) . . . . ?
C79 Si6 C76 C78 -55.4(9) . . . . ?
C29 Si2 C12 U1 -87.9(10) . . . . ?
C29 Si2 C12 C13 177.1(7) . . . . ?
C29 Si2 C12 C11 12.4(8) . . . . ?
C9 Si1 C17 C19 149.8(8) . . . . ?
C9 Si1 C17 C18 20.9(11) . . . . ?
C9 C10 C11 U1 -45.7(13) . . . . ?
C9 C10 C11 C12 6(2) . . . . ?
C6 C2 C1 U1 119.5(11) . . . . ?
C6 C2 C1 N1 -174.3(10) . . . . ?
C6 C2 C1 C5 -1.6(17) . . . . ?
C7 C3 C2 U1 124.5(12) . . . . ?
C7 C3 C2 C1 -171.8(11) . . . . ?
C7 C3 C2 C6 1.6(17) . . . . ?
C7 C3 C4 U1 -119.8(11) . . . . ?
C7 C3 C4 N1 172.8(10) . . . . ?
C7 C3 C4 C8 -2.0(18) . . . . ?
C73 Si3 C70 C72 -47.2(9) . . . . ?
C73 Si3 C70 C71 77.6(8) . . . . ?
C73 Si3 C59 U51 88.7(9) . . . . ?
C73 Si3 C59 C60 179.3(7) . . . . ?
C73 Si3 C59 C66 -14.1(9) . . . . ?
C20 Si1 C9 U1 -73.0(12) . . . . ?
C20 Si1 C9 C10 -170.5(8) . . . . ?
C20 Si1 C9 C16 24.9(9) . . . . ?
C20 Si1 C17 C19 -87.3(9) . . . . ?
C20 Si1 C17 C18 143.8(9) . . . . ?
C76 Si6 C62 U51 60.5(14) . . . . ?
C76 Si6 C62 C61 -35.8(9) . . . . ?
C76 Si6 C62 C63 158.4(7) . . . . ?
C17 Si1 C9 U1 47.7(13) . . . . ?
C17 Si1 C9 C10 -49.8(9) . . . . ?
C17 Si1 C9 C16 145.6(8) . . . . ?
C4 C3 C2 U1 -63.3(7) . . . . ?
C4 C3 C2 C1 0.4(11) . . . . ?
C4 C3 C2 C6 173.9(10) . . . . ?
C4 N1 C1 U1 74.5(6) . . . . ?
C4 N1 C1 C2 1.2(10) . . . . ?
C4 N1 C1 C5 -171.9(8) . . . . ?
C64 C65 C66 U51 45.5(13) . . . . ?
C64 C65 C66 C59 -2(2) . . . . ?
C66 C65 C64 U51 -46.1(14) . . . . ?
C66 C65 C64 C63 6(2) . . . . ?
C57 C53 C52 U51 -122.6(10) . . . . ?
C57 C53 C52 C51 173.7(10) . . . . ?
C57 C53 C52 C56 1.3(16) . . . . ?
C52 C51 N51 U1 -179.9(7) . . . . ?
C52 C51 N51 U51 74.0(8) . . . . ?
C52 C51 N51 C54 -1.1(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.733(7)
2 0.267(7)

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

data_1THF
_database_code_depnum_ccdc_archive 'CCDC 1051780'
_audit_update_record             
;
2015-04-16 deposited with the CCDC.
2015-04-22 downloaded from the CCDC.
;

_audit_creation_date             2015-02-27T13:49:27-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 1.THF
;
_chemical_formula_moiety         'C38  H68  N1 O1 Si2 U1'
_chemical_formula_sum            'C38 H68 N O Si2 U'
_chemical_formula_weight         849.14
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P121/n1
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.8517(2)
_cell_length_b                   14.9317(2)
_cell_length_c                   22.2479(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.366(2)
_cell_angle_gamma                90
_cell_volume                     3936.00(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    11478
_cell_measurement_theta_min      3.9570
_cell_measurement_theta_max      61.0560
_cell_measurement_wavelength     1.54184

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1724


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    12.386
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.4839
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.371
_shelx_estimated_absorpt_T_max   0.79
_exptl_absorpt_process_details   
;
'CrysAlisPro, Agilent Technologies 1.171.36.32'
;

_exptl_special_details           
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
;

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       '/w scans'
_diffrn_standards_number         3
_diffrn_standards_interval_count 120
_diffrn_standards_interval_time  0
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_number            21216
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.565
_diffrn_reflns_theta_max         61.153
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 0.845
_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.845
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.845
_diffrn_reflns_point_group_measured_fraction_max 0.995
_reflns_number_total             6020
_reflns_number_gt                5389
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_reflns_reduction_process 
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_computing_structure_solution    'ShelXS (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Data could not be obtained in high resolution
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0902P)²+29.9826P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6020
_refine_ls_number_parameters     388
_refine_ls_number_restraints     6
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0539
_refine_ls_wR_factor_ref         0.1539
_refine_ls_wR_factor_gt          0.1503
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         6.613
_refine_diff_density_min         -2.035
_refine_diff_density_rms         0.217

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 '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'
U U -4.3638 13.409 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.94884(2) 0.15170(2) 0.76414(2) 0.02140(16) Uani 1 d . .
Si1 Si 0.7339(2) 0.17944(18) 0.60338(10) 0.0259(5) Uani 1 d . .
Si2 Si 0.7285(2) 0.19228(17) 0.91591(10) 0.0274(5) Uani 1 d . .
C2 C 0.7376(7) 0.1971(6) 0.7279(4) 0.0206(18) Uani 1 d . .
H2 H 0.7011 0.2481 0.7108 0.025 Uiso 1 calc . .
C29 C 1.1379(8) 0.0303(7) 0.7791(5) 0.035(2) Uani 1 d . .
C1 C 0.7770(7) 0.1392(6) 0.6821(4) 0.0214(19) Uani 1 d . .
C38 C 1.0764(9) 0.3806(8) 0.7811(6) 0.046(3) Uani 1 d . .
H38A H 1.1459 0.3473 0.7716 0.055 Uiso 1 calc . .
H38B H 1.0788 0.397 0.8243 0.055 Uiso 1 calc . .
O1 O 0.9764(6) 0.3279(5) 0.7663(3) 0.0343(16) Uani 1 d . .
N1 N 1.1634(7) 0.1830(6) 0.7772(4) 0.0352(19) Uani 1 d . .
C4 C 0.7684(8) 0.1465(5) 0.8412(4) 0.0198(19) Uani 1 d . .
C27 C 1.1582(11) 0.1499(9) 0.7191(5) 0.050(4) Uani 1 d . .
C5 C 0.8224(8) 0.0599(6) 0.8405(4) 0.026(2) Uani 1 d . .
H5 H 0.8421 0.0402 0.88 0.032 Uiso 1 calc . .
C3 C 0.7368(7) 0.2006(6) 0.7911(4) 0.0251(19) Uani 1 d . .
H3 H 0.7059 0.2558 0.8042 0.03 Uiso 1 calc . .
C8 C 0.8268(8) 0.0529(6) 0.6868(4) 0.0245(19) Uani 1 d . .
H8 H 0.8454 0.0292 0.6487 0.029 Uiso 1 calc . .
C6 C 0.8540(8) -0.0040(6) 0.7966(4) 0.0237(18) Uani 1 d . .
H6 H 0.8807 -0.0583 0.8141 0.028 Uiso 1 calc . .
C28 C 1.1409(8) 0.0549(8) 0.7190(5) 0.037(2) Uani 1 d . .
C21 C 0.7623(10) 0.1083(7) 0.9786(4) 0.037(2) Uani 1 d . .
H21 H 0.7428 0.0483 0.9613 0.045 Uiso 1 calc . .
C7 C 0.8551(7) -0.0057(6) 0.7338(4) 0.0250(19) Uani 1 d . .
H7 H 0.8821 -0.0613 0.7192 0.03 Uiso 1 calc . .
C37 C 1.0635(9) 0.4624(8) 0.7421(6) 0.054(3) Uani 1 d . .
H37A H 1.0938 0.4514 0.7017 0.065 Uiso 1 calc . .
H37B H 1.1036 0.5141 0.7605 0.065 Uiso 1 calc . .
C24 C 0.7965(10) 0.3055(7) 0.9298(4) 0.037(2) Uani 1 d . .
H24 H 0.7644 0.347 0.8985 0.045 Uiso 1 calc . .
C35 C 0.8860(9) 0.3923(7) 0.7634(5) 0.036(2) Uani 1 d . .
H35A H 0.8558 0.4027 0.8039 0.043 Uiso 1 calc . .
H35B H 0.8239 0.3704 0.7366 0.043 Uiso 1 calc . .
C36 C 0.9363(9) 0.4797(7) 0.7381(5) 0.039(2) Uani 1 d . .
H36A H 0.9107 0.4899 0.696 0.047 Uiso 1 calc . .
H36B H 0.9154 0.532 0.7628 0.047 Uiso 1 calc . .
C22 C 0.8858(11) 0.1021(8) 0.9971(5) 0.046(3) Uani 1 d . .
H22A H 0.9315 0.0961 0.9612 0.07 Uiso 1 calc . .
H22B H 0.8977 0.0498 1.0231 0.07 Uiso 1 calc . .
H22C H 0.9082 0.1565 1.0191 0.07 Uiso 1 calc . .
C25 C 0.7666(14) 0.3457(7) 0.9912(5) 0.051(3) Uani 1 d . .
H25A H 0.6845 0.3458 0.9954 0.077 Uiso 1 calc . .
H25B H 0.7951 0.4072 0.994 0.077 Uiso 1 calc . .
H25C H 0.8013 0.3095 1.0235 0.077 Uiso 1 calc . .
C9 C 0.8021(10) 0.1065(7) 0.5443(4) 0.039(2) Uani 1 d . .
H9 H 0.788 0.0433 0.5568 0.046 Uiso 1 calc . .
C30 C 1.1501(8) 0.1072(8) 0.8131(4) 0.038(3) Uani 1 d . .
C23 C 0.6879(13) 0.1182(9) 1.0343(5) 0.055(3) Uani 1 d . .
H23A H 0.6084 0.1215 1.0214 0.083 Uiso 1 calc . .
H23B H 0.7089 0.173 1.0561 0.083 Uiso 1 calc . .
H23C H 0.6993 0.0663 1.0608 0.083 Uiso 1 calc . .
C15 C 0.5752(10) 0.1669(9) 0.5926(5) 0.043(3) Uani 1 d . .
H15 H 0.5558 0.1896 0.5513 0.052 Uiso 1 calc . .
C26 C 0.9247(11) 0.3055(8) 0.9222(5) 0.045(3) Uani 1 d . .
H26A H 0.9425 0.2808 0.8828 0.067 Uiso 1 calc . .
H26B H 0.9604 0.2688 0.9538 0.067 Uiso 1 calc . .
H26C H 0.9532 0.367 0.9252 0.067 Uiso 1 calc . .
C31 C 1.1748(11) 0.2111(9) 0.6673(6) 0.051(3) Uani 1 d . .
H31A H 1.1849 0.2725 0.682 0.077 Uiso 1 calc . .
H31B H 1.1085 0.2085 0.6402 0.077 Uiso 1 calc . .
H31C H 1.2419 0.1926 0.6456 0.077 Uiso 1 calc . .
C32 C 1.1430(11) -0.0030(10) 0.6647(6) 0.056(3) Uani 1 d . .
H32A H 1.1447 0.0346 0.6287 0.083 Uiso 1 calc . .
H32B H 1.0754 -0.0407 0.6632 0.083 Uiso 1 calc . .
H32C H 1.2104 -0.041 0.6665 0.083 Uiso 1 calc . .
C12 C 0.7675(10) 0.3034(7) 0.5938(5) 0.041(3) Uani 1 d . .
H12 H 0.7256 0.3358 0.6257 0.049 Uiso 1 calc . .
C18 C 0.5694(9) 0.2091(8) 0.9163(5) 0.044(3) Uani 1 d . .
H18 H 0.5508 0.2223 0.959 0.052 Uiso 1 calc . .
C34 C 1.1600(11) 0.1161(9) 0.8806(5) 0.051(3) Uani 1 d . .
H34A H 1.1684 0.1795 0.8913 0.077 Uiso 1 calc . .
H34B H 1.2261 0.0827 0.8954 0.077 Uiso 1 calc . .
H34C H 1.0919 0.092 0.8988 0.077 Uiso 1 calc . .
C10 C 0.9318(13) 0.1165(10) 0.5423(6) 0.063(4) Uani 1 d . .
H10A H 0.9643 0.1104 0.583 0.095 Uiso 1 calc . .
H10B H 0.9507 0.1756 0.5262 0.095 Uiso 1 calc . .
H10C H 0.9626 0.0698 0.5164 0.095 Uiso 1 calc . .
C11 C 0.7487(15) 0.1159(10) 0.4811(5) 0.065(4) Uani 1 d . .
H11A H 0.6667 0.1092 0.4833 0.097 Uiso 1 calc . .
H11B H 0.7789 0.0694 0.4549 0.097 Uiso 1 calc . .
H11C H 0.7665 0.175 0.4648 0.097 Uiso 1 calc . .
C33 C 1.1315(10) -0.0641(8) 0.8026(6) 0.053(3) Uani 1 d . .
H33A H 1.1305 -0.063 0.8467 0.08 Uiso 1 calc . .
H33B H 1.1975 -0.0979 0.7896 0.08 Uiso 1 calc . .
H33C H 1.0626 -0.0928 0.7869 0.08 Uiso 1 calc . .
C14 C 0.7241(19) 0.3404(9) 0.5341(7) 0.081(5) Uani 1 d . .
H14A H 0.6444 0.3244 0.5282 0.122 Uiso 1 calc . .
H14B H 0.768 0.3148 0.5014 0.122 Uiso 1 calc . .
H14C H 0.7321 0.4057 0.534 0.122 Uiso 1 calc . .
C13 C 0.8906(15) 0.3271(10) 0.6033(7) 0.068(4) Uani 1 d . .
H13A H 0.9177 0.3034 0.6421 0.102 Uiso 1 calc . .
H13B H 0.8994 0.3924 0.603 0.102 Uiso 1 calc . .
H13C H 0.9347 0.3008 0.571 0.102 Uiso 1 calc . .
C17 C 0.5403(12) 0.0660(11) 0.5939(7) 0.069(4) Uani 1 d . .
H17A H 0.5859 0.0322 0.5656 0.104 Uiso 1 calc . .
H17B H 0.4603 0.0603 0.5824 0.104 Uiso 1 calc . .
H17C H 0.5527 0.0422 0.6345 0.104 Uiso 1 calc . .
C20 C 0.5219(12) 0.2884(12) 0.8791(6) 0.068(4) Uani 1 d . .
H20A H 0.5631 0.3432 0.8901 0.103 Uiso 1 calc . .
H20B H 0.4417 0.2962 0.8874 0.103 Uiso 1 calc . .
H20C H 0.5308 0.2761 0.8362 0.103 Uiso 1 calc . .
C16 C 0.5071(12) 0.2212(14) 0.6357(6) 0.080(5) Uani 1 d . .
H16A H 0.5308 0.284 0.6341 0.12 Uiso 1 calc . .
H16B H 0.5193 0.1981 0.6766 0.12 Uiso 1 calc . .
H16C H 0.4268 0.2167 0.6245 0.12 Uiso 1 calc . .
C19 C 0.5079(13) 0.1254(13) 0.9005(9) 0.082(5) Uani 1 d . .
H19A H 0.5392 0.0756 0.9242 0.123 Uiso 1 calc . .
H19B H 0.5161 0.1127 0.8576 0.123 Uiso 1 calc . .
H19C H 0.4277 0.1326 0.9092 0.123 Uiso 1 calc . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 N1 2.595(8) . ?
U1 O1 2.651(7) . ?
U1 C8 2.666(8) . ?
U1 C5 2.671(9) . ?
U1 C7 2.679(9) . ?
U1 C30 2.683(9) . ?
U1 C6 2.688(9) . ?
U1 C27 2.697(12) . ?
U1 C3 2.698(9) . ?
U1 C2 2.699(8) . ?
U1 C1 2.708(8) . ?
U1 C4 2.774(9) . ?
Si1 C15 1.900(12) . ?
Si1 C9 1.901(10) . ?
Si1 C12 1.907(11) . ?
Si1 C1 1.910(9) . ?
Si2 C4 1.868(9) . ?
Si2 C24 1.895(11) . ?
Si2 C18 1.902(11) . ?
Si2 C21 1.911(10) . ?
C2 C3 1.409(13) . ?
C2 C1 1.422(13) . ?
C2 H2 0.95 . ?
C29 C30 1.380(16) . ?
C29 C28 1.388(15) . ?
C29 C33 1.507(16) . ?
C1 C8 1.420(13) . ?
C38 O1 1.454(14) . ?
C38 C37 1.505(17) . ?
C38 H38A 0.99 . ?
C38 H38B 0.99 . ?
O1 C35 1.440(12) . ?
N1 C27 1.383(15) . ?
N1 C30 1.398(15) . ?
C4 C3 1.419(13) . ?
C4 C5 1.444(13) . ?
C27 C28 1.433(18) . ?
C27 C31 1.488(17) . ?
C5 C6 1.421(13) . ?
C5 H5 0.95 . ?
C3 H3 0.95 . ?
C8 C7 1.398(13) . ?
C8 H8 0.95 . ?
C6 C7 1.398(13) . ?
C6 H6 0.95 . ?
C28 C32 1.486(16) . ?
C21 C22 1.514(17) . ?
C21 C23 1.546(15) . ?
C21 H21 1 . ?
C7 H7 0.95 . ?
C37 C36 1.529(15) . ?
C37 H37A 0.99 . ?
C37 H37B 0.99 . ?
C24 C26 1.533(17) . ?
C24 C25 1.542(15) . ?
C24 H24 1 . ?
C35 C36 1.547(15) . ?
C35 H35A 0.99 . ?
C35 H35B 0.99 . ?
C36 H36A 0.99 . ?
C36 H36B 0.99 . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C9 C11 1.534(16) . ?
C9 C10 1.546(19) . ?
C9 H9 1 . ?
C30 C34 1.508(15) . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C15 C16 1.505(19) . ?
C15 C17 1.563(19) . ?
C15 H15 1 . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C12 C13 1.51(2) . ?
C12 C14 1.517(17) . ?
C12 H12 1 . ?
C18 C19 1.49(2) . ?
C18 C20 1.543(18) . ?
C18 H18 1 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?

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
N1 U1 O1 72.5(3) . . ?
N1 U1 C8 133.4(3) . . ?
O1 U1 C8 128.7(3) . . ?
N1 U1 C5 125.8(3) . . ?
O1 U1 C5 124.6(3) . . ?
C8 U1 C5 79.8(3) . . ?
N1 U1 C7 125.9(3) . . ?
O1 U1 C7 157.7(3) . . ?
C8 U1 C7 30.3(3) . . ?
C5 U1 C7 58.3(3) . . ?
N1 U1 C30 30.7(3) . . ?
O1 U1 C30 97.5(3) . . ?
C8 U1 C30 126.1(3) . . ?
C5 U1 C30 97.0(3) . . ?
C7 U1 C30 104.1(3) . . ?
N1 U1 C6 122.7(3) . . ?
O1 U1 C6 154.8(2) . . ?
C8 U1 C6 58.1(3) . . ?
C5 U1 C6 30.7(3) . . ?
C7 U1 C6 30.2(3) . . ?
C30 U1 C6 92.9(3) . . ?
N1 U1 C27 30.2(3) . . ?
O1 U1 C27 84.4(3) . . ?
C8 U1 C27 104.2(3) . . ?
C5 U1 C27 140.0(3) . . ?
C7 U1 C27 106.1(4) . . ?
C30 U1 C27 48.1(3) . . ?
C6 U1 C27 119.0(4) . . ?
N1 U1 C3 147.3(3) . . ?
O1 U1 C3 80.9(3) . . ?
C8 U1 C3 78.4(3) . . ?
C5 U1 C3 57.2(3) . . ?
C7 U1 C3 84.9(3) . . ?
C30 U1 C3 143.2(3) . . ?
C6 U1 C3 77.1(3) . . ?
C27 U1 C3 162.7(3) . . ?
N1 U1 C2 152.6(3) . . ?
O1 U1 C2 82.5(2) . . ?
C8 U1 C2 57.4(3) . . ?
C5 U1 C2 77.8(3) . . ?
C7 U1 C2 76.6(3) . . ?
C30 U1 C2 173.4(3) . . ?
C6 U1 C2 84.6(3) . . ?
C27 U1 C2 138.3(3) . . ?
C3 U1 C2 30.3(3) . . ?
N1 U1 C1 143.8(3) . . ?
O1 U1 C1 99.8(2) . . ?
C8 U1 C1 30.6(3) . . ?
C5 U1 C1 88.2(3) . . ?
C7 U1 C1 58.0(3) . . ?
C30 U1 C1 154.7(3) . . ?
C6 U1 C1 79.0(3) . . ?
C27 U1 C1 115.6(3) . . ?
C3 U1 C1 58.6(3) . . ?
C2 U1 C1 30.5(3) . . ?
N1 U1 C4 134.7(3) . . ?
O1 U1 C4 96.5(2) . . ?
C8 U1 C4 88.2(3) . . ?
C5 U1 C4 30.7(3) . . ?
C7 U1 C4 79.0(2) . . ?
C30 U1 C4 115.7(3) . . ?
C6 U1 C4 58.4(2) . . ?
C27 U1 C4 163.4(3) . . ?
C3 U1 C4 30.0(3) . . ?
C2 U1 C4 57.9(3) . . ?
C1 U1 C4 80.6(3) . . ?
C15 Si1 C9 107.0(5) . . ?
C15 Si1 C12 106.9(5) . . ?
C9 Si1 C12 112.7(5) . . ?
C15 Si1 C1 109.1(4) . . ?
C9 Si1 C1 110.2(4) . . ?
C12 Si1 C1 110.8(4) . . ?
C4 Si2 C24 110.8(4) . . ?
C4 Si2 C18 109.0(4) . . ?
C24 Si2 C18 107.4(5) . . ?
C4 Si2 C21 110.9(4) . . ?
C24 Si2 C21 112.7(5) . . ?
C18 Si2 C21 105.9(5) . . ?
C3 C2 C1 138.4(8) . . ?
C3 C2 U1 74.8(5) . . ?
C1 C2 U1 75.1(5) . . ?
C3 C2 H2 110.8 . . ?
C1 C2 H2 110.8 . . ?
U1 C2 H2 136.9 . . ?
C30 C29 C28 107.7(10) . . ?
C30 C29 C33 126.4(10) . . ?
C28 C29 C33 125.8(10) . . ?
C30 C29 U1 67.3(6) . . ?
C28 C29 U1 76.2(6) . . ?
C33 C29 U1 125.5(7) . . ?
C8 C1 C2 129.9(8) . . ?
C8 C1 Si1 117.0(6) . . ?
C2 C1 Si1 112.4(6) . . ?
C8 C1 U1 73.0(5) . . ?
C2 C1 U1 74.4(5) . . ?
Si1 C1 U1 141.0(4) . . ?
O1 C38 C37 103.8(9) . . ?
O1 C38 H38A 111 . . ?
C37 C38 H38A 111 . . ?
O1 C38 H38B 111 . . ?
C37 C38 H38B 111 . . ?
H38A C38 H38B 109 . . ?
C35 O1 C38 104.5(8) . . ?
C35 O1 U1 124.8(6) . . ?
C38 O1 U1 129.8(6) . . ?
C27 N1 C30 103.9(9) . . ?
C27 N1 U1 79.0(6) . . ?
C30 N1 U1 78.1(5) . . ?
C3 C4 C5 127.6(8) . . ?
C3 C4 Si2 115.0(6) . . ?
C5 C4 Si2 117.3(6) . . ?
C3 C4 U1 72.0(5) . . ?
C5 C4 U1 70.7(5) . . ?
Si2 C4 U1 139.0(4) . . ?
N1 C27 C28 111.1(10) . . ?
N1 C27 C31 120.0(12) . . ?
C28 C27 C31 128.9(11) . . ?
N1 C27 U1 70.8(6) . . ?
C28 C27 U1 83.0(7) . . ?
C31 C27 U1 114.9(8) . . ?
C6 C5 C4 137.1(8) . . ?
C6 C5 U1 75.3(5) . . ?
C4 C5 U1 78.6(5) . . ?
C6 C5 H5 111.4 . . ?
C4 C5 H5 111.4 . . ?
U1 C5 H5 128.1 . . ?
C2 C3 C4 139.1(9) . . ?
C2 C3 U1 74.9(5) . . ?
C4 C3 U1 78.0(5) . . ?
C2 C3 H3 110.5 . . ?
C4 C3 H3 110.5 . . ?
U1 C3 H3 132.1 . . ?
C7 C8 C1 135.7(8) . . ?
C7 C8 U1 75.4(5) . . ?
C1 C8 U1 76.3(5) . . ?
C7 C8 H8 112.2 . . ?
C1 C8 H8 112.2 . . ?
U1 C8 H8 130.4 . . ?
C7 C6 C5 135.1(8) . . ?
C7 C6 U1 74.5(5) . . ?
C5 C6 U1 73.9(5) . . ?
C7 C6 H6 112.5 . . ?
C5 C6 H6 112.5 . . ?
U1 C6 H6 135.3 . . ?
C29 C28 C27 105.5(9) . . ?
C29 C28 C32 129.1(11) . . ?
C27 C28 C32 124.9(10) . . ?
C29 C28 U1 76.1(6) . . ?
C27 C28 U1 67.6(6) . . ?
C32 C28 U1 126.9(7) . . ?
C22 C21 C23 110.7(10) . . ?
C22 C21 Si2 115.0(8) . . ?
C23 C21 Si2 114.2(8) . . ?
C22 C21 H21 105.3 . . ?
C23 C21 H21 105.3 . . ?
Si2 C21 H21 105.3 . . ?
C8 C7 C6 136.7(8) . . ?
C8 C7 U1 74.3(5) . . ?
C6 C7 U1 75.3(5) . . ?
C8 C7 H7 111.6 . . ?
C6 C7 H7 111.6 . . ?
U1 C7 H7 135.3 . . ?
C38 C37 C36 104.9(9) . . ?
C38 C37 H37A 110.8 . . ?
C36 C37 H37A 110.8 . . ?
C38 C37 H37B 110.8 . . ?
C36 C37 H37B 110.8 . . ?
H37A C37 H37B 108.8 . . ?
C26 C24 C25 110.3(10) . . ?
C26 C24 Si2 113.6(7) . . ?
C25 C24 Si2 112.7(8) . . ?
C26 C24 H24 106.6 . . ?
C25 C24 H24 106.6 . . ?
Si2 C24 H24 106.6 . . ?
O1 C35 C36 106.7(8) . . ?
O1 C35 H35A 110.4 . . ?
C36 C35 H35A 110.4 . . ?
O1 C35 H35B 110.4 . . ?
C36 C35 H35B 110.4 . . ?
H35A C35 H35B 108.6 . . ?
C37 C36 C35 103.0(8) . . ?
C37 C36 H36A 111.2 . . ?
C35 C36 H36A 111.2 . . ?
C37 C36 H36B 111.2 . . ?
C35 C36 H36B 111.2 . . ?
H36A C36 H36B 109.1 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C11 C9 C10 110.7(11) . . ?
C11 C9 Si1 114.1(8) . . ?
C10 C9 Si1 113.9(8) . . ?
C11 C9 H9 105.8 . . ?
C10 C9 H9 105.8 . . ?
Si1 C9 H9 105.8 . . ?
C29 C30 N1 111.8(9) . . ?
C29 C30 C34 128.6(11) . . ?
N1 C30 C34 119.4(10) . . ?
C29 C30 U1 84.4(6) . . ?
N1 C30 U1 71.2(5) . . ?
C34 C30 U1 115.4(7) . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C16 C15 C17 111.1(13) . . ?
C16 C15 Si1 114.2(9) . . ?
C17 C15 Si1 110.8(9) . . ?
C16 C15 H15 106.8 . . ?
C17 C15 H15 106.8 . . ?
Si1 C15 H15 106.8 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C13 C12 C14 110.1(12) . . ?
C13 C12 Si1 114.5(9) . . ?
C14 C12 Si1 112.5(8) . . ?
C13 C12 H12 106.4 . . ?
C14 C12 H12 106.4 . . ?
Si1 C12 H12 106.4 . . ?
C19 C18 C20 110.3(13) . . ?
C19 C18 Si2 111.6(9) . . ?
C20 C18 Si2 116.6(9) . . ?
C19 C18 H18 105.8 . . ?
C20 C18 H18 105.8 . . ?
Si2 C18 H18 105.8 . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?



# END of CIF
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2THF
_database_code_depnum_ccdc_archive 'CCDC 1051781'
_audit_update_record             
;
2015-04-16 deposited with the CCDC.
2015-04-22 downloaded from the CCDC.
;
_audit_creation_date             2015-03-02
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            2THF
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H68 O P Si2 U'
_chemical_formula_sum            'C38 H68 O P Si2 U'
_chemical_formula_weight         866.10
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C38 H68 O1 P1 Si2 U1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.8847(7)
_cell_length_b                   14.9475(8)
_cell_length_c                   22.5236(14)
_cell_angle_alpha                90
_cell_angle_beta                 89.568(5)
_cell_angle_gamma                90
_cell_volume                     4001.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9724
_cell_measurement_temperature    173
_cell_measurement_theta_max      28.7710
_cell_measurement_theta_min      3.6600
_shelx_estimated_absorpt_T_max   0.787
_shelx_estimated_absorpt_T_min   0.181
_exptl_absorpt_coefficient_mu    4.183
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1756
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.872
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            34897
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.872
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.374
_diffrn_reflns_theta_min         3.429
_diffrn_ambient_temperature      173
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1033
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -46.00   55.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.1295   19.0000 -120.0000 101

#__ type_ start__ end____ width___ exp.time_
  2 omega  -88.00  -49.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.1295 -178.0000  -60.0000 39

#__ type_ start__ end____ width___ exp.time_
  3 omega  -53.00    6.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.1295  -77.0000 -150.0000 59

#__ type_ start__ end____ width___ exp.time_
  4 omega  -26.00   53.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.1295   38.0000  120.0000 79

#__ type_ start__ end____ width___ exp.time_
  5 omega  -79.00    1.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.1295  -57.0000  -60.0000 80

#__ type_ start__ end____ width___ exp.time_
  6 omega  -26.00   -1.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       16.7545  105.0000  171.0000 25

#__ type_ start__ end____ width___ exp.time_
  7 omega   27.00   56.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       16.7545  -99.0000  120.0000 29
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0515873000
_diffrn_orient_matrix_UB_12      -0.0014749000
_diffrn_orient_matrix_UB_13      0.0159227000
_diffrn_orient_matrix_UB_21      -0.0276183000
_diffrn_orient_matrix_UB_22      -0.0151540000
_diffrn_orient_matrix_UB_23      -0.0259925000
_diffrn_orient_matrix_UB_31      0.0110264000
_diffrn_orient_matrix_UB_32      -0.0449511000
_diffrn_orient_matrix_UB_33      0.0082602000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Mo/Ka
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7914
_reflns_number_total             9625
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.051
_refine_diff_density_min         -0.965
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         9625
_refine_ls_number_restraints     615
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0298
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0287P)²+2.1311P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0700
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 P1, C30, C29, C28, C27, C34, C33, C32, C31
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 P1A, C30A, C29A, C28A, C27A, C34A, C33A, C32A, C31A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
P1 \\sim C30 \\sim C29 \\sim C28 \\sim C27 \\sim C34 \\sim C33 \\sim C32 \\sim
C31: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
P1A \\sim C30A \\sim C29A \\sim C28A \\sim C27A \\sim C34A \\sim C33A \\sim
C32A \\sim C31A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
Uanis(C35) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
4. Rigid body (RIGU) restrains
 P1A, C30A, C29A, C28A, C27A, C34A, C33A, C32A, C31A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P1, C27, C28, C29, C30, C31, C32, C33, C34
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13, C14, C15, C16, C17,
 C18, C19, C20, C21, C22, C23, C24, C25, C26, C35, C36, C37, C38, O1, Si1, Si2,
 U1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(P1A)=Sof(C30A)=Sof(C29A)=Sof(C28A)=Sof(C27A)=Sof(C34A)=Sof(H34A)=
 Sof(H34B)=Sof(H34C)=Sof(C33A)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C32A)=
 Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C31A)=Sof(H31A)=Sof(H31B)=Sof(H31C)=1-FVAR(1)
 Sof(P1)=Sof(C27)=Sof(C28)=Sof(C29)=Sof(C30)=Sof(C31)=Sof(H31D)=Sof(H31E)=
 Sof(H31F)=Sof(C32)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C33)=Sof(H33D)=Sof(H33E)=
 Sof(H33F)=Sof(C34)=Sof(H34D)=Sof(H34E)=Sof(H34F)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C12(H12), C15(H15),
 C18(H18), C21(H21), C24(H24)
6.b Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B)
6.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,
 H20B,H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C),
 C26(H26A,H26B,H26C), C31(H31D,H31E,H31F), C32(H32D,H32E,H32F), C33(H33D,H33E,
 H33F), C34(H34D,H34E,H34F), C34A(H34A,H34B,H34C), C33A(H33A,H33B,H33C),
 C32A(H32A,H32B,H32C), C31A(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7155(3) 0.6645(2) 0.65834(14) 0.0249(7) Uani 1 1 d . U . . .
C2 C 0.7501(3) 0.7192(2) 0.70690(14) 0.0233(6) Uani 1 1 d . U . . .
H2 H 0.7455 0.7834 0.6948 0.028 Uiso 1 1 calc R . . . .
C3 C 0.7530(3) 0.7143(2) 0.76963(14) 0.0237(7) Uani 1 1 d . U . . .
H3 H 0.7489 0.7766 0.7857 0.028 Uiso 1 1 calc R . . . .
C4 C 0.7199(3) 0.6533(2) 0.81607(14) 0.0237(7) Uani 1 1 d . U . . .
C5 C 0.6740(3) 0.5656(2) 0.81154(14) 0.0259(7) Uani 1 1 d . U . . .
H5 H 0.6328 0.5490 0.8488 0.031 Uiso 1 1 calc R . . . .
C6 C 0.6459(3) 0.5067(2) 0.76463(15) 0.0265(7) Uani 1 1 d . U . . .
H6 H 0.5894 0.4619 0.7789 0.032 Uiso 1 1 calc R . . . .
C7 C 0.6442(3) 0.5114(2) 0.70187(15) 0.0268(7) Uani 1 1 d . U . . .
H7 H 0.5869 0.4688 0.6860 0.032 Uiso 1 1 calc R . . . .
C8 C 0.6710(3) 0.5765(2) 0.65836(15) 0.0263(7) Uani 1 1 d . U . . .
H8 H 0.6272 0.5654 0.6213 0.032 Uiso 1 1 calc R . . . .
C9 C 0.9098(3) 0.7366(2) 0.57975(16) 0.0347(8) Uani 1 1 d . U . . .
H9 H 0.9272 0.7505 0.5372 0.042 Uiso 1 1 calc R . . . .
C10 C 0.9547(4) 0.8168(3) 0.61587(19) 0.0494(11) Uani 1 1 d . U . . .
H10A H 0.9489 0.8033 0.6584 0.074 Uiso 1 1 calc GR . . . .
H10B H 0.9101 0.8701 0.6069 0.074 Uiso 1 1 calc GR . . . .
H10C H 1.0336 0.8277 0.6052 0.074 Uiso 1 1 calc GR . . . .
C11 C 0.9775(4) 0.6525(3) 0.5943(2) 0.0572(12) Uani 1 1 d . U . . .
H11A H 1.0575 0.6635 0.5862 0.086 Uiso 1 1 calc GR . . . .
H11B H 0.9513 0.6027 0.5697 0.086 Uiso 1 1 calc GR . . . .
H11C H 0.9671 0.6374 0.6363 0.086 Uiso 1 1 calc GR . . . .
C12 C 0.7226(3) 0.6321(3) 0.52083(16) 0.0368(8) Uani 1 1 d . U . . .
H12 H 0.7460 0.5722 0.5362 0.044 Uiso 1 1 calc R . . . .
C13 C 0.7929(4) 0.6473(3) 0.46341(19) 0.0542(12) Uani 1 1 d . U . . .
H13A H 0.7733 0.6017 0.4340 0.081 Uiso 1 1 calc GR . . . .
H13B H 0.8732 0.6429 0.4726 0.081 Uiso 1 1 calc GR . . . .
H13C H 0.7766 0.7068 0.4474 0.081 Uiso 1 1 calc GR . . . .
C14 C 0.5983(4) 0.6227(3) 0.50477(18) 0.0476(10) Uani 1 1 d . U . . .
H14A H 0.5738 0.6761 0.4832 0.071 Uiso 1 1 calc GR . . . .
H14B H 0.5533 0.6162 0.5412 0.071 Uiso 1 1 calc GR . . . .
H14C H 0.5881 0.5697 0.4797 0.071 Uiso 1 1 calc GR . . . .
C15 C 0.6777(3) 0.8259(2) 0.57268(16) 0.0344(8) Uani 1 1 d . U . . .
H15 H 0.7097 0.8680 0.6026 0.041 Uiso 1 1 calc R . . . .
C16 C 0.7010(4) 0.8681(3) 0.51105(18) 0.0521(11) Uani 1 1 d . U . . .
H16A H 0.6711 0.8290 0.4800 0.078 Uiso 1 1 calc GR . . . .
H16B H 0.7823 0.8753 0.5053 0.078 Uiso 1 1 calc GR . . . .
H16C H 0.6643 0.9267 0.5088 0.078 Uiso 1 1 calc GR . . . .
C17 C 0.5513(4) 0.8215(3) 0.5851(2) 0.0456(10) Uani 1 1 d . U . . .
H17A H 0.5202 0.8822 0.5857 0.068 Uiso 1 1 calc GR . . . .
H17B H 0.5379 0.7928 0.6236 0.068 Uiso 1 1 calc GR . . . .
H17C H 0.5147 0.7867 0.5538 0.068 Uiso 1 1 calc GR . . . .
C18 C 0.9184(3) 0.6781(2) 0.90062(17) 0.0354(8) Uani 1 1 d . U . . .
H18 H 0.9384 0.6993 0.9413 0.042 Uiso 1 1 calc R . . . .
C19 C 0.9865(4) 0.7356(3) 0.8564(2) 0.0615(13) Uani 1 1 d . U . . .
H19A H 1.0670 0.7295 0.8647 0.092 Uiso 1 1 calc GR . . . .
H19B H 0.9643 0.7984 0.8606 0.092 Uiso 1 1 calc GR . . . .
H19C H 0.9716 0.7154 0.8158 0.092 Uiso 1 1 calc GR . . . .
C20 C 0.9554(4) 0.5797(3) 0.8966(2) 0.0582(12) Uani 1 1 d . U . . .
H20A H 0.9318 0.5547 0.8584 0.087 Uiso 1 1 calc GR . . . .
H20B H 0.9204 0.5457 0.9290 0.087 Uiso 1 1 calc GR . . . .
H20C H 1.0374 0.5760 0.8998 0.087 Uiso 1 1 calc GR . . . .
C21 C 0.6949(3) 0.6157(3) 0.95153(16) 0.0382(9) Uani 1 1 d . U . . .
H21 H 0.7165 0.5535 0.9399 0.046 Uiso 1 1 calc R . . . .
C22 C 0.7423(5) 0.6292(3) 1.01412(18) 0.0647(14) Uani 1 1 d . U . . .
H22A H 0.7220 0.6890 1.0286 0.097 Uiso 1 1 calc GR . . . .
H22B H 0.8244 0.6234 1.0128 0.097 Uiso 1 1 calc GR . . . .
H22C H 0.7108 0.5839 1.0409 0.097 Uiso 1 1 calc GR . . . .
C23 C 0.5661(4) 0.6163(3) 0.9538(2) 0.0576(12) Uani 1 1 d . U . . .
H23A H 0.5393 0.5634 0.9753 0.086 Uiso 1 1 calc GR . . . .
H23B H 0.5366 0.6155 0.9133 0.086 Uiso 1 1 calc GR . . . .
H23C H 0.5400 0.6704 0.9743 0.086 Uiso 1 1 calc GR . . . .
C24 C 0.7262(3) 0.8146(2) 0.90530(16) 0.0381(9) Uani 1 1 d . U . . .
H24 H 0.7571 0.8473 0.8700 0.046 Uiso 1 1 calc R . . . .
C25 C 0.7829(6) 0.8550(3) 0.9596(3) 0.0786(18) Uani 1 1 d . U . . .
H25A H 0.7638 0.9187 0.9624 0.118 Uiso 1 1 calc GR . . . .
H25B H 0.8646 0.8483 0.9558 0.118 Uiso 1 1 calc GR . . . .
H25C H 0.7566 0.8240 0.9954 0.118 Uiso 1 1 calc GR . . . .
C26 C 0.6010(5) 0.8346(3) 0.9074(3) 0.0724(15) Uani 1 1 d . U . . .
H26A H 0.5677 0.8076 0.9431 0.109 Uiso 1 1 calc GR . . . .
H26B H 0.5650 0.8098 0.8720 0.109 Uiso 1 1 calc GR . . . .
H26C H 0.5895 0.8995 0.9085 0.109 Uiso 1 1 calc GR . . . .
P1 P 0.30605(12) 0.68005(11) 0.78460(7) 0.0356(4) Uani 0.797(4) 1 d . U P A 1
C27 C 0.3483(8) 0.5681(5) 0.7877(3) 0.0322(17) Uani 0.797(4) 1 d . U P A 1
C28 C 0.3647(8) 0.5303(5) 0.7316(3) 0.0370(17) Uani 0.797(4) 1 d . U P A 1
C29 C 0.3469(12) 0.5924(7) 0.6838(7) 0.0354(19) Uani 0.797(4) 1 d . U P A 1
C30 C 0.3006(10) 0.6976(6) 0.7122(5) 0.0286(17) Uani 0.797(4) 1 d . U P A 1
C31 C 0.3531(9) 0.5161(7) 0.8461(4) 0.065(3) Uani 0.797(4) 1 d . U P A 1
H31D H 0.3464 0.5579 0.8795 0.098 Uiso 0.797(4) 1 calc GR . P A 1
H31E H 0.4250 0.4842 0.8485 0.098 Uiso 0.797(4) 1 calc GR . P A 1
H31F H 0.2911 0.4730 0.8478 0.098 Uiso 0.797(4) 1 calc GR . P A 1
C32 C 0.3830(8) 0.4323(5) 0.7220(4) 0.069(3) Uani 0.797(4) 1 d . U P A 1
H32D H 0.4291 0.4083 0.7542 0.104 Uiso 0.797(4) 1 calc GR . P A 1
H32E H 0.4218 0.4230 0.6840 0.104 Uiso 0.797(4) 1 calc GR . P A 1
H32F H 0.3102 0.4016 0.7216 0.104 Uiso 0.797(4) 1 calc GR . P A 1
C33 C 0.3487(13) 0.5684(7) 0.6193(4) 0.067(3) Uani 0.797(4) 1 d . U P A 1
H33D H 0.4055 0.5220 0.6122 0.100 Uiso 0.797(4) 1 calc GR . P A 1
H33E H 0.3672 0.6216 0.5957 0.100 Uiso 0.797(4) 1 calc GR . P A 1
H33F H 0.2746 0.5459 0.6078 0.100 Uiso 0.797(4) 1 calc GR . P A 1
C34 C 0.2792(5) 0.7546(4) 0.6658(3) 0.0621(17) Uani 0.797(4) 1 d . U P A 1
H34D H 0.2093 0.7875 0.6737 0.093 Uiso 0.797(4) 1 calc GR . P A 1
H34E H 0.2714 0.7200 0.6291 0.093 Uiso 0.797(4) 1 calc GR . P A 1
H34F H 0.3416 0.7970 0.6614 0.093 Uiso 0.797(4) 1 calc GR . P A 1
C35 C 0.4179(4) 0.8898(3) 0.7718(3) 0.0908(19) Uani 1 1 d . U . . .
H35A H 0.3537 0.8761 0.7456 0.109 Uiso 1 1 calc R . . . .
H35B H 0.3979 0.8707 0.8126 0.109 Uiso 1 1 calc R . . . .
C36 C 0.4403(4) 0.9844(3) 0.7709(3) 0.0791(18) Uani 1 1 d . U . . .
H36A H 0.4081 1.0134 0.8067 0.095 Uiso 1 1 calc R . . . .
H36B H 0.4069 1.0123 0.7353 0.095 Uiso 1 1 calc R . . . .
C37 C 0.5644(3) 0.9943(2) 0.7698(2) 0.0458(10) Uani 1 1 d . U . . .
H37A H 0.5945 1.0009 0.8104 0.055 Uiso 1 1 calc R . . . .
H37B H 0.5874 1.0467 0.7458 0.055 Uiso 1 1 calc R . . . .
C38 C 0.6038(3) 0.9083(2) 0.74159(18) 0.0395(9) Uani 1 1 d . U . . .
H38A H 0.6166 0.9170 0.6985 0.047 Uiso 1 1 calc R . . . .
H38B H 0.6753 0.8885 0.7597 0.047 Uiso 1 1 calc R . . . .
O1 O 0.5168(2) 0.84212(14) 0.75161(13) 0.0375(6) Uani 1 1 d . U . . .
Si1 Si 0.75313(8) 0.71514(6) 0.58334(4) 0.0267(2) Uani 1 1 d . U . . .
Si2 Si 0.76120(8) 0.69140(6) 0.89333(4) 0.0263(2) Uani 1 1 d . U . . .
U1 U 0.54216(2) 0.66235(2) 0.73988(2) 0.02277(5) Uani 1 1 d . U . . .
P1A P 0.3188(12) 0.6757(8) 0.7044(5) 0.041(2) Uani 0.203(4) 1 d . U P A 2
C30A C 0.339(6) 0.608(4) 0.682(3) 0.039(7) Uani 0.203(4) 1 d . U P A 2
C29A C 0.367(3) 0.536(3) 0.7134(12) 0.031(4) Uani 0.203(4) 1 d . U P A 2
C28A C 0.357(4) 0.555(3) 0.7738(17) 0.034(5) Uani 0.203(4) 1 d . U P A 2
C27A C 0.324(3) 0.643(2) 0.7838(12) 0.056(7) Uani 0.203(4) 1 d . U P A 2
C34A C 0.342(5) 0.598(2) 0.6116(16) 0.038(6) Uani 0.203(4) 1 d . U P A 2
H34A H 0.3485 0.6570 0.5933 0.057 Uiso 0.203(4) 1 calc GR . P A 2
H34B H 0.2723 0.5691 0.5983 0.057 Uiso 0.203(4) 1 calc GR . P A 2
H34C H 0.4065 0.5609 0.5998 0.057 Uiso 0.203(4) 1 calc GR . P A 2
C33A C 0.378(3) 0.435(2) 0.6943(11) 0.035(5) Uani 0.203(4) 1 d . U P A 2
H33A H 0.3029 0.4086 0.6922 0.053 Uiso 0.203(4) 1 calc GR . P A 2
H33B H 0.4229 0.4031 0.7237 0.053 Uiso 0.203(4) 1 calc GR . P A 2
H33C H 0.4149 0.4317 0.6554 0.053 Uiso 0.203(4) 1 calc GR . P A 2
C32A C 0.360(4) 0.497(3) 0.8271(12) 0.038(5) Uani 0.203(4) 1 d . U P A 2
H32A H 0.3595 0.4337 0.8148 0.058 Uiso 0.203(4) 1 calc GR . P A 2
H32B H 0.2938 0.5087 0.8520 0.058 Uiso 0.203(4) 1 calc GR . P A 2
H32C H 0.4284 0.5090 0.8496 0.058 Uiso 0.203(4) 1 calc GR . P A 2
C31A C 0.3006(18) 0.6998(15) 0.8411(9) 0.051(5) Uani 0.203(4) 1 d . U P A 2
H31A H 0.3720 0.7221 0.8567 0.076 Uiso 0.203(4) 1 calc GR . P A 2
H31B H 0.2634 0.6624 0.8711 0.076 Uiso 0.203(4) 1 calc GR . P A 2
H31C H 0.2519 0.7504 0.8312 0.076 Uiso 0.203(4) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.428(4) . ?
C1 C8 1.419(4) . ?
C1 Si1 1.901(3) . ?
C1 U1 2.750(3) . ?
C2 H2 1.0000 . ?
C2 C3 1.415(4) . ?
C2 U1 2.712(3) . ?
C3 H3 1.0000 . ?
C3 C4 1.440(4) . ?
C3 U1 2.713(3) . ?
C4 C5 1.424(4) . ?
C4 Si2 1.899(3) . ?
C4 U1 2.735(3) . ?
C5 H5 1.0000 . ?
C5 C6 1.417(4) . ?
C5 U1 2.681(3) . ?
C6 H6 1.0000 . ?
C6 C7 1.415(5) . ?
C6 U1 2.693(3) . ?
C7 H7 1.0000 . ?
C7 C8 1.415(4) . ?
C7 U1 2.697(3) . ?
C8 H8 1.0000 . ?
C8 U1 2.706(3) . ?
C9 H9 1.0000 . ?
C9 C10 1.546(5) . ?
C9 C11 1.529(5) . ?
C9 Si1 1.891(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12 1.0000 . ?
C12 C13 1.551(5) . ?
C12 C14 1.530(5) . ?
C12 Si1 1.914(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.548(5) . ?
C15 C17 1.527(6) . ?
C15 Si1 1.898(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 1.0000 . ?
C18 C19 1.541(6) . ?
C18 C20 1.537(5) . ?
C18 Si2 1.887(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 1.0000 . ?
C21 C22 1.536(5) . ?
C21 C23 1.531(6) . ?
C21 Si2 1.898(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.525(6) . ?
C24 C26 1.518(7) . ?
C24 Si2 1.907(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
P1 C27 1.748(8) . ?
P1 C30 1.653(11) . ?
P1 U1 2.9859(15) . ?
C27 C28 1.395(9) . ?
C27 C31 1.531(10) . ?
C27 U1 2.901(9) . ?
C28 C29 1.439(13) . ?
C28 C32 1.496(10) . ?
C28 U1 2.896(9) . ?
C29 C30 1.782(16) . ?
C29 C33 1.496(16) . ?
C29 U1 2.849(15) . ?
C30 C34 1.375(12) . ?
C30 U1 2.989(12) . ?
C31 H31D 0.9800 . ?
C31 H31E 0.9800 . ?
C31 H31F 0.9800 . ?
C32 H32D 0.9800 . ?
C32 H32E 0.9800 . ?
C32 H32F 0.9800 . ?
C33 H33D 0.9800 . ?
C33 H33E 0.9800 . ?
C33 H33F 0.9800 . ?
C34 H34D 0.9800 . ?
C34 H34E 0.9800 . ?
C34 H34F 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.438(7) . ?
C35 O1 1.445(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.481(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.508(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 O1 1.448(4) . ?
O1 U1 2.717(2) . ?
U1 P1A 2.785(15) . ?
U1 C28A 2.83(4) . ?
U1 C27A 2.78(3) . ?
P1A C30A 1.16(6) . ?
P1A C29A 2.17(4) . ?
P1A C27A 1.86(3) . ?
C30A C29A 1.33(5) . ?
C30A C34A 1.59(7) . ?
C29A C28A 1.39(4) . ?
C29A C33A 1.58(4) . ?
C28A C27A 1.39(4) . ?
C28A C32A 1.48(5) . ?
C27A C31A 1.57(3) . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 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
C2 C1 Si1 112.7(2) . . ?
C2 C1 U1 73.39(18) . . ?
C8 C1 C2 129.8(3) . . ?
C8 C1 Si1 117.0(2) . . ?
C8 C1 U1 73.23(18) . . ?
Si1 C1 U1 140.18(16) . . ?
C1 C2 H2 108.9 . . ?
C1 C2 U1 76.30(18) . . ?
C3 C2 C1 138.1(3) . . ?
C3 C2 H2 108.9 . . ?
C3 C2 U1 74.90(17) . . ?
U1 C2 H2 108.9 . . ?
C2 C3 H3 108.2 . . ?
C2 C3 C4 138.5(3) . . ?
C2 C3 U1 74.85(18) . . ?
C4 C3 H3 108.2 . . ?
C4 C3 U1 75.54(18) . . ?
U1 C3 H3 108.2 . . ?
C3 C4 Si2 113.9(2) . . ?
C3 C4 U1 73.82(18) . . ?
C5 C4 C3 129.3(3) . . ?
C5 C4 Si2 116.3(2) . . ?
C5 C4 U1 72.68(18) . . ?
Si2 C4 U1 140.02(15) . . ?
C4 C5 H5 110.8 . . ?
C4 C5 U1 76.85(18) . . ?
C6 C5 C4 135.9(3) . . ?
C6 C5 H5 110.8 . . ?
C6 C5 U1 75.15(18) . . ?
U1 C5 H5 110.8 . . ?
C5 C6 H6 109.8 . . ?
C5 C6 U1 74.28(17) . . ?
C7 C6 C5 136.0(3) . . ?
C7 C6 H6 109.8 . . ?
C7 C6 U1 74.97(18) . . ?
U1 C6 H6 109.8 . . ?
C6 C7 H7 109.9 . . ?
C6 C7 U1 74.58(18) . . ?
C8 C7 C6 136.1(3) . . ?
C8 C7 H7 109.9 . . ?
C8 C7 U1 75.15(18) . . ?
U1 C7 H7 109.9 . . ?
C1 C8 H8 110.4 . . ?
C1 C8 U1 76.64(18) . . ?
C7 C8 C1 136.0(3) . . ?
C7 C8 H8 110.4 . . ?
C7 C8 U1 74.49(18) . . ?
U1 C8 H8 110.4 . . ?
C10 C9 H9 105.8 . . ?
C10 C9 Si1 116.9(3) . . ?
C11 C9 H9 105.8 . . ?
C11 C9 C10 109.9(4) . . ?
C11 C9 Si1 111.8(3) . . ?
Si1 C9 H9 105.8 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 H12 105.7 . . ?
C13 C12 Si1 114.5(3) . . ?
C14 C12 H12 105.7 . . ?
C14 C12 C13 109.3(3) . . ?
C14 C12 Si1 115.0(3) . . ?
Si1 C12 H12 105.7 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 H15 106.4 . . ?
C16 C15 Si1 112.8(3) . . ?
C17 C15 H15 106.4 . . ?
C17 C15 C16 110.5(3) . . ?
C17 C15 Si1 113.9(2) . . ?
Si1 C15 H15 106.4 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 H18 106.7 . . ?
C19 C18 Si2 113.6(3) . . ?
C20 C18 H18 106.7 . . ?
C20 C18 C19 110.3(4) . . ?
C20 C18 Si2 112.2(3) . . ?
Si2 C18 H18 106.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 H21 105.6 . . ?
C22 C21 Si2 113.7(3) . . ?
C23 C21 H21 105.6 . . ?
C23 C21 C22 110.0(3) . . ?
C23 C21 Si2 115.4(3) . . ?
Si2 C21 H21 105.6 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 H24 106.4 . . ?
C25 C24 Si2 113.5(3) . . ?
C26 C24 H24 106.4 . . ?
C26 C24 C25 109.6(4) . . ?
C26 C24 Si2 114.1(3) . . ?
Si2 C24 H24 106.4 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 P1 U1 70.1(3) . . ?
C30 P1 C27 101.8(4) . . ?
C30 P1 U1 74.1(4) . . ?
P1 C27 U1 75.4(3) . . ?
C28 C27 P1 113.0(6) . . ?
C28 C27 C31 124.5(7) . . ?
C28 C27 U1 75.9(4) . . ?
C31 C27 P1 122.2(5) . . ?
C31 C27 U1 122.0(6) . . ?
C27 C28 C29 113.2(8) . . ?
C27 C28 C32 123.2(6) . . ?
C27 C28 U1 76.3(5) . . ?
C29 C28 C32 123.0(8) . . ?
C29 C28 U1 73.7(6) . . ?
C32 C28 U1 124.8(6) . . ?
C28 C29 C30 110.3(11) . . ?
C28 C29 C33 124.8(9) . . ?
C28 C29 U1 77.3(7) . . ?
C30 C29 U1 76.6(7) . . ?
C33 C29 C30 124.2(9) . . ?
C33 C29 U1 120.8(9) . . ?
P1 C30 C29 101.5(7) . . ?
P1 C30 U1 73.8(4) . . ?
C29 C30 U1 68.0(6) . . ?
C34 C30 P1 149.0(7) . . ?
C34 C30 C29 109.4(9) . . ?
C34 C30 U1 116.8(7) . . ?
C27 C31 H31D 109.5 . . ?
C27 C31 H31E 109.5 . . ?
C27 C31 H31F 109.5 . . ?
H31D C31 H31E 109.5 . . ?
H31D C31 H31F 109.5 . . ?
H31E C31 H31F 109.5 . . ?
C28 C32 H32D 109.5 . . ?
C28 C32 H32E 109.5 . . ?
C28 C32 H32F 109.5 . . ?
H32D C32 H32E 109.5 . . ?
H32D C32 H32F 109.5 . . ?
H32E C32 H32F 109.5 . . ?
C29 C33 H33D 109.5 . . ?
C29 C33 H33E 109.5 . . ?
C29 C33 H33F 109.5 . . ?
H33D C33 H33E 109.5 . . ?
H33D C33 H33F 109.5 . . ?
H33E C33 H33F 109.5 . . ?
C30 C34 H34D 109.5 . . ?
C30 C34 H34E 109.5 . . ?
C30 C34 H34F 109.5 . . ?
H34D C34 H34E 109.5 . . ?
H34D C34 H34F 109.5 . . ?
H34E C34 H34F 109.5 . . ?
H35A C35 H35B 108.3 . . ?
C36 C35 H35A 109.8 . . ?
C36 C35 H35B 109.8 . . ?
C36 C35 O1 109.3(4) . . ?
O1 C35 H35A 109.8 . . ?
O1 C35 H35B 109.8 . . ?
C35 C36 H36A 110.4 . . ?
C35 C36 H36B 110.4 . . ?
C35 C36 C37 106.4(4) . . ?
H36A C36 H36B 108.6 . . ?
C37 C36 H36A 110.4 . . ?
C37 C36 H36B 110.4 . . ?
C36 C37 H37A 111.1 . . ?
C36 C37 H37B 111.1 . . ?
C36 C37 C38 103.2(3) . . ?
H37A C37 H37B 109.1 . . ?
C38 C37 H37A 111.1 . . ?
C38 C37 H37B 111.1 . . ?
C37 C38 H38A 110.3 . . ?
C37 C38 H38B 110.3 . . ?
H38A C38 H38B 108.5 . . ?
O1 C38 C37 107.3(3) . . ?
O1 C38 H38A 110.3 . . ?
O1 C38 H38B 110.3 . . ?
C35 O1 C38 106.9(3) . . ?
C35 O1 U1 127.4(3) . . ?
C38 O1 U1 125.6(2) . . ?
C1 Si1 C12 110.54(15) . . ?
C9 Si1 C1 109.30(16) . . ?
C9 Si1 C12 105.70(16) . . ?
C9 Si1 C15 108.23(17) . . ?
C15 Si1 C1 110.56(15) . . ?
C15 Si1 C12 112.34(17) . . ?
C4 Si2 C24 111.19(15) . . ?
C18 Si2 C4 108.11(16) . . ?
C18 Si2 C21 106.44(17) . . ?
C18 Si2 C24 107.74(17) . . ?
C21 Si2 C4 110.22(15) . . ?
C21 Si2 C24 112.89(17) . . ?
C1 U1 P1A 121.2(3) . . ?
C1 U1 C28A 139.9(7) . . ?
C1 U1 C27A 158.4(6) . . ?
C2 U1 C1 30.31(9) . . ?
C2 U1 C3 30.25(9) . . ?
C2 U1 C4 58.70(9) . . ?
C2 U1 O1 79.46(9) . . ?
C2 U1 P1A 140.1(3) . . ?
C2 U1 C28A 163.4(7) . . ?
C2 U1 C27A 167.1(7) . . ?
C3 U1 C1 58.17(10) . . ?
C3 U1 C4 30.65(9) . . ?
C3 U1 O1 78.16(8) . . ?
C3 U1 P1A 159.2(3) . . ?
C3 U1 C28A 144.6(8) . . ?
C3 U1 C27A 143.4(6) . . ?
C4 U1 C1 80.86(10) . . ?
C4 U1 P1A 157.8(3) . . ?
C4 U1 C28A 113.9(8) . . ?
C4 U1 C27A 119.6(6) . . ?
C5 U1 C1 88.29(10) . . ?
C5 U1 C2 78.36(10) . . ?
C5 U1 C3 57.35(9) . . ?
C5 U1 C4 30.47(9) . . ?
C5 U1 C6 30.58(10) . . ?
C5 U1 C7 58.44(10) . . ?
C5 U1 C8 79.76(10) . . ?
C5 U1 O1 122.67(9) . . ?
C5 U1 P1A 140.7(3) . . ?
C5 U1 C28A 89.2(8) . . ?
C5 U1 C27A 106.1(6) . . ?
C6 U1 C1 78.85(9) . . ?
C6 U1 C2 84.81(10) . . ?
C6 U1 C3 76.76(10) . . ?
C6 U1 C4 58.03(9) . . ?
C6 U1 C7 30.45(10) . . ?
C6 U1 C8 58.20(10) . . ?
C6 U1 O1 152.24(9) . . ?
C6 U1 P1A 124.1(3) . . ?
C6 U1 C28A 78.9(8) . . ?
C6 U1 C27A 105.2(7) . . ?
C7 U1 C1 57.67(9) . . ?
C7 U1 C2 76.61(9) . . ?
C7 U1 C3 84.48(10) . . ?
C7 U1 C4 79.07(10) . . ?
C7 U1 C8 30.36(9) . . ?
C7 U1 O1 155.14(9) . . ?
C7 U1 P1A 113.3(2) . . ?
C7 U1 C28A 87.5(7) . . ?
C7 U1 C27A 116.1(7) . . ?
C8 U1 C1 30.13(9) . . ?
C8 U1 C2 56.83(9) . . ?
C8 U1 C3 77.54(10) . . ?
C8 U1 C4 88.08(10) . . ?
C8 U1 O1 126.66(9) . . ?
C8 U1 P1A 112.0(2) . . ?
C8 U1 C28A 110.4(7) . . ?
C8 U1 C27A 135.4(6) . . ?
O1 U1 C1 97.78(9) . . ?
O1 U1 C4 94.21(8) . . ?
O1 U1 P1A 81.5(2) . . ?
O1 U1 C28A 116.9(7) . . ?
O1 U1 C27A 88.1(7) . . ?
P1A U1 C28A 51.5(9) . . ?
C27A U1 P1A 38.9(6) . . ?
C27A U1 C28A 28.8(9) . . ?
C30A P1A U1 82(4) . . ?
C30A P1A C29A 32(3) . . ?
C30A P1A C27A 101(3) . . ?
C29A P1A U1 69.6(11) . . ?
C27A P1A U1 70.5(11) . . ?
C27A P1A C29A 69.2(12) . . ?
P1A C30A U1 74(4) . . ?
P1A C30A C29A 121(6) . . ?
P1A C30A C34A 122(4) . . ?
C29A C30A U1 77(3) . . ?
C29A C30A C34A 117(4) . . ?
C34A C30A U1 118(4) . . ?
P1A C29A U1 65.4(11) . . ?
C30A C29A U1 77(3) . . ?
C30A C29A P1A 27(3) . . ?
C30A C29A C28A 110(4) . . ?
C30A C29A C33A 130(4) . . ?
C28A C29A U1 74(2) . . ?
C28A C29A P1A 83(2) . . ?
C28A C29A C33A 117(3) . . ?
C33A C29A U1 129(2) . . ?
C33A C29A P1A 156(2) . . ?
C29A C28A U1 78(2) . . ?
C29A C28A C27A 111(3) . . ?
C29A C28A C32A 133(3) . . ?
C27A C28A U1 74(2) . . ?
C27A C28A C32A 116(3) . . ?
C32A C28A U1 122(3) . . ?
P1A C27A U1 70.5(11) . . ?
C28A C27A U1 77(2) . . ?
C28A C27A P1A 96(2) . . ?
C28A C27A C31A 134(3) . . ?
C31A C27A U1 113.1(18) . . ?
C31A C27A P1A 130(2) . . ?
C30A C34A H34A 109.5 . . ?
C30A C34A H34B 109.5 . . ?
C30A C34A H34C 109.5 . . ?
H34A C34A H34B 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C29A C33A H33A 109.5 . . ?
C29A C33A H33B 109.5 . . ?
C29A C33A H33C 109.5 . . ?
H33A C33A H33B 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C28A C32A H32A 109.5 . . ?
C28A C32A H32B 109.5 . . ?
C28A C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C27A C31A H31A 109.5 . . ?
C27A C31A H31B 109.5 . . ?
C27A C31A H31C 109.5 . . ?
H31A C31A H31B 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 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
C1 C2 C3 C4 -2.3(7) . . . . ?
C1 C2 C3 U1 -48.1(4) . . . . ?
C2 C1 C8 C7 0.1(6) . . . . ?
C2 C1 C8 U1 50.2(3) . . . . ?
C2 C3 C4 C5 4.7(6) . . . . ?
C2 C3 C4 Si2 176.3(3) . . . . ?
C2 C3 C4 U1 -45.6(4) . . . . ?
C3 C4 C5 C6 1.0(6) . . . . ?
C3 C4 C5 U1 -50.7(3) . . . . ?
C3 C4 Si2 C18 -72.5(3) . . . . ?
C3 C4 Si2 C21 171.5(2) . . . . ?
C3 C4 Si2 C24 45.6(3) . . . . ?
C4 C5 C6 C7 -5.1(7) . . . . ?
C4 C5 C6 U1 -52.3(4) . . . . ?
C5 C4 Si2 C18 100.2(3) . . . . ?
C5 C4 Si2 C21 -15.7(3) . . . . ?
C5 C4 Si2 C24 -141.7(3) . . . . ?
C5 C6 C7 C8 0.9(7) . . . . ?
C5 C6 C7 U1 -47.0(4) . . . . ?
C6 C7 C8 C1 3.0(7) . . . . ?
C6 C7 C8 U1 -47.7(4) . . . . ?
C8 C1 C2 C3 -2.5(7) . . . . ?
C8 C1 C2 U1 -50.2(3) . . . . ?
C10 C9 Si1 C1 -74.2(3) . . . . ?
C10 C9 Si1 C12 166.8(3) . . . . ?
C10 C9 Si1 C15 46.2(3) . . . . ?
C11 C9 Si1 C1 53.6(3) . . . . ?
C11 C9 Si1 C12 -65.4(3) . . . . ?
C11 C9 Si1 C15 174.1(3) . . . . ?
C16 C15 Si1 C1 -177.4(3) . . . . ?
C16 C15 Si1 C9 63.0(3) . . . . ?
C16 C15 Si1 C12 -53.4(3) . . . . ?
C17 C15 Si1 C1 -50.4(3) . . . . ?
C17 C15 Si1 C9 -170.1(3) . . . . ?
C17 C15 Si1 C12 73.6(3) . . . . ?
C19 C18 Si2 C4 61.8(3) . . . . ?
C19 C18 Si2 C21 -179.8(3) . . . . ?
C19 C18 Si2 C24 -58.5(3) . . . . ?
C20 C18 Si2 C4 -64.2(3) . . . . ?
C20 C18 Si2 C21 54.2(3) . . . . ?
C20 C18 Si2 C24 175.5(3) . . . . ?
C22 C21 Si2 C4 168.2(3) . . . . ?
C22 C21 Si2 C18 51.2(4) . . . . ?
C22 C21 Si2 C24 -66.8(4) . . . . ?
C23 C21 Si2 C4 -63.3(3) . . . . ?
C23 C21 Si2 C18 179.7(3) . . . . ?
C23 C21 Si2 C24 61.7(3) . . . . ?
P1 C27 C28 C29 1.9(10) . . . . ?
P1 C27 C28 C32 -170.0(7) . . . . ?
P1 C27 C28 U1 67.1(5) . . . . ?
C27 P1 C30 C29 -2.3(9) . . . . ?
C27 P1 C30 C34 179.5(18) . . . . ?
C27 P1 C30 U1 -65.1(4) . . . . ?
C27 C28 C29 C30 -3.6(12) . . . . ?
C27 C28 C29 C33 -174.4(12) . . . . ?
C27 C28 C29 U1 66.7(7) . . . . ?
C28 C29 C30 P1 3.7(12) . . . . ?
C28 C29 C30 C34 -177.3(9) . . . . ?
C28 C29 C30 U1 70.8(8) . . . . ?
C30 P1 C27 C28 0.6(8) . . . . ?
C30 P1 C27 C31 -173.0(8) . . . . ?
C30 P1 C27 U1 68.0(5) . . . . ?
C31 C27 C28 C29 175.4(10) . . . . ?
C31 C27 C28 C32 3.5(14) . . . . ?
C31 C27 C28 U1 -119.4(9) . . . . ?
C32 C28 C29 C30 168.4(9) . . . . ?
C32 C28 C29 C33 -2.4(18) . . . . ?
C32 C28 C29 U1 -121.3(8) . . . . ?
C33 C29 C30 P1 174.6(11) . . . . ?
C33 C29 C30 C34 -6.4(17) . . . . ?
C33 C29 C30 U1 -118.4(13) . . . . ?
C35 C36 C37 C38 25.9(6) . . . . ?
C36 C35 O1 C38 3.5(6) . . . . ?
C36 C35 O1 U1 -179.6(4) . . . . ?
C36 C37 C38 O1 -24.1(5) . . . . ?
C37 C38 O1 C35 13.2(5) . . . . ?
C37 C38 O1 U1 -163.8(3) . . . . ?
O1 C35 C36 C37 -18.9(7) . . . . ?
Si1 C1 C2 C3 -174.2(3) . . . . ?
Si1 C1 C2 U1 138.08(19) . . . . ?
Si1 C1 C8 C7 171.6(3) . . . . ?
Si1 C1 C8 U1 -138.3(2) . . . . ?
Si2 C4 C5 C6 -170.4(3) . . . . ?
Si2 C4 C5 U1 137.8(2) . . . . ?
U1 C1 C2 C3 47.7(4) . . . . ?
U1 C1 C8 C7 -50.1(4) . . . . ?
U1 C2 C3 C4 45.8(4) . . . . ?
U1 C3 C4 C5 50.3(3) . . . . ?
U1 C3 C4 Si2 -138.08(19) . . . . ?
U1 C4 C5 C6 51.8(4) . . . . ?
U1 C4 Si2 C18 -165.6(2) . . . . ?
U1 C4 Si2 C21 78.4(3) . . . . ?
U1 C4 Si2 C24 -47.5(3) . . . . ?
U1 C5 C6 C7 47.2(4) . . . . ?
U1 C6 C7 C8 47.9(4) . . . . ?
U1 C7 C8 C1 50.7(4) . . . . ?
U1 P1 C27 C28 -67.4(6) . . . . ?
U1 P1 C27 C31 118.9(8) . . . . ?
U1 P1 C30 C29 62.7(7) . . . . ?
U1 P1 C30 C34 -115.4(19) . . . . ?
U1 C27 C28 C29 -65.2(8) . . . . ?
U1 C27 C28 C32 122.9(8) . . . . ?
U1 C28 C29 C30 -70.3(9) . . . . ?
U1 C28 C29 C33 118.9(14) . . . . ?
U1 C29 C30 P1 -67.1(6) . . . . ?
U1 C29 C30 C34 111.9(8) . . . . ?
U1 P1A C30A C29A 63(6) . . . . ?
U1 P1A C30A C34A -113(6) . . . . ?
U1 P1A C27A C28A -74(2) . . . . ?
U1 P1A C27A C31A 104(3) . . . . ?
U1 C30A C29A P1A 61(6) . . . . ?
U1 C30A C29A C28A 67(3) . . . . ?
U1 C30A C29A C33A -130(4) . . . . ?
U1 C29A C28A C27A 67(3) . . . . ?
U1 C29A C28A C32A -122(5) . . . . ?
U1 C28A C27A P1A 68.4(13) . . . . ?
U1 C28A C27A C31A -110(4) . . . . ?
P1A C30A C29A U1 -61(6) . . . . ?
P1A C30A C29A C28A 6(8) . . . . ?
P1A C30A C29A C33A 168(5) . . . . ?
P1A C29A C28A U1 -66.2(10) . . . . ?
P1A C29A C28A C27A 1(3) . . . . ?
P1A C29A C28A C32A 171(4) . . . . ?
C30A P1A C27A U1 78(4) . . . . ?
C30A P1A C27A C28A 4(4) . . . . ?
C30A P1A C27A C31A -178(4) . . . . ?
C30A C29A C28A U1 -69(4) . . . . ?
C30A C29A C28A C27A -2(5) . . . . ?
C30A C29A C28A C32A 169(5) . . . . ?
C29A P1A C30A U1 -63(6) . . . . ?
C29A P1A C30A C34A -176(11) . . . . ?
C29A P1A C27A U1 74.8(12) . . . . ?
C29A P1A C27A C28A 1(2) . . . . ?
C29A P1A C27A C31A 179(3) . . . . ?
C29A C28A C27A U1 -69(3) . . . . ?
C29A C28A C27A P1A -1(3) . . . . ?
C29A C28A C27A C31A -179(3) . . . . ?
C27A P1A C30A U1 -68.5(15) . . . . ?
C27A P1A C30A C29A -6(7) . . . . ?
C27A P1A C30A C34A 178(5) . . . . ?
C34A C30A C29A U1 115(5) . . . . ?
C34A C30A C29A P1A 176(11) . . . . ?
C34A C30A C29A C28A -178(5) . . . . ?
C34A C30A C29A C33A -15(8) . . . . ?
C33A C29A C28A U1 126(3) . . . . ?
C33A C29A C28A C27A -167(3) . . . . ?
C33A C29A C28A C32A 3(6) . . . . ?
C32A C28A C27A U1 118(3) . . . . ?
C32A C28A C27A P1A -173(3) . . . . ?
C32A C28A C27A C31A 8(6) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3THF
_database_code_depnum_ccdc_archive 'CCDC 1051782'
_audit_update_record             
;
2015-04-16 deposited with the CCDC.
2015-04-22 downloaded from the CCDC.
;

_audit_creation_date             2015-02-09T19:33:24-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 3.THF
;
_chemical_formula_moiety         'C38 H68 As O Si2 U'
_chemical_formula_sum            'C38 H68 As O Si2 U'
_chemical_formula_weight         910.05
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.9699(2)
_cell_length_b                   14.9384(2)
_cell_length_c                   22.3338(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.5380(10)
_cell_angle_gamma                90
_cell_volume                     3993.36(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    33370
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.48
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       rod
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1828
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.468
_exptl_absorpt_correction_T_max  0.8259

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'fine-focus sealed tube'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_ub_11      0.048531
_diffrn_orient_matrix_ub_12      0.054201
_diffrn_orient_matrix_ub_13      -0.003505
_diffrn_orient_matrix_ub_21      0.063874
_diffrn_orient_matrix_ub_22      -0.038693
_diffrn_orient_matrix_ub_23      -0.012454
_diffrn_orient_matrix_ub_31      -0.023344
_diffrn_orient_matrix_ub_32      0.006809
_diffrn_orient_matrix_ub_33      -0.042867
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.0971
_diffrn_reflns_number            53555
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.64
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             9140
_reflns_number_gt                6831
_reflns_threshold_expression     >2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Atom C1 in the arsolyl ring is non positive definate 
due to disorder between this atom and As1. 
This has been modelled by keeping C1 isotropic.
;
_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)+(0.0593P)²+0.0437P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9140
_refine_ls_number_parameters     383
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_ref         0.1146
_refine_ls_wR_factor_gt          0.0909
_refine_ls_goodness_of_fit_ref   1.12
_refine_ls_restrained_S_all      1.12
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.293
_refine_diff_density_min         -2.728
_refine_diff_density_rms         0.421

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'

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 0.3061(4) 0.8107(3) 0.7952(2) 0.0180(11) Uiso 1 1 d . . .
C2 C 0.3410(5) 0.9009(4) 0.8171(3) 0.0325(14) Uani 1 1 d . . .
C3 C 0.3612(5) 0.9660(4) 0.7714(3) 0.0300(14) Uani 1 1 d . . .
C4 C 0.3489(5) 0.9359(4) 0.7139(3) 0.0302(14) Uani 1 1 d . . .
C5 C 0.2719(6) 0.7430(5) 0.8350(3) 0.051(2) Uani 1 1 d . . .
H5A H 0.2521 0.6891 0.8123 0.076 Uiso 1 1 calc R . .
H5B H 0.2069 0.7636 0.8575 0.076 Uiso 1 1 calc R . .
H5C H 0.3332 0.7291 0.863 0.076 Uiso 1 1 calc R . .
C6 C 0.3431(5) 0.9234(5) 0.8828(3) 0.0492(19) Uani 1 1 d . . .
H6A H 0.3274 0.8693 0.9061 0.074 Uiso 1 1 calc R . .
H6B H 0.2863 0.9688 0.8911 0.074 Uiso 1 1 calc R . .
H6C H 0.417 0.9466 0.8939 0.074 Uiso 1 1 calc R . .
C7 C 0.3784(5) 1.0646(4) 0.7877(4) 0.051(2) Uani 1 1 d . . .
H7A H 0.3851 1.0705 0.8312 0.076 Uiso 1 1 calc R . .
H7B H 0.3145 1.0997 0.7732 0.076 Uiso 1 1 calc R . .
H7C H 0.4468 1.0866 0.7689 0.076 Uiso 1 1 calc R . .
C8 C 0.3562(5) 0.9929(4) 0.6587(3) 0.0495(19) Uani 1 1 d . . .
H8A H 0.3447 0.9555 0.6231 0.074 Uiso 1 1 calc R . .
H8B H 0.4301 1.021 0.6571 0.074 Uiso 1 1 calc R . .
H8C H 0.2985 1.0394 0.6599 0.074 Uiso 1 1 calc R . .
C9 C 0.7166(4) 0.8461(3) 0.6862(2) 0.0206(12) Uani 1 1 d . . .
C10 C 0.7482(4) 0.7844(3) 0.7325(2) 0.0209(12) Uani 1 1 d . . .
H10 H 0.779 0.7313 0.7161 0.025 Uiso 1 1 calc R . .
C11 C 0.7464(4) 0.7805(4) 0.7962(2) 0.0212(12) Uani 1 1 d . . .
H11 H 0.7774 0.7257 0.81 0.025 Uiso 1 1 calc R . .
C12 C 0.7122(4) 0.8340(3) 0.8451(2) 0.0208(12) Uani 1 1 d . . .
C13 C 0.6650(4) 0.9212(3) 0.8451(2) 0.0226(12) Uani 1 1 d . . .
H13 H 0.6462 0.9406 0.8843 0.027 Uiso 1 1 calc R . .
C14 C 0.6389(4) 0.9866(3) 0.8010(2) 0.0229(12) Uani 1 1 d . . .
H14 H 0.6127 1.0406 0.8182 0.028 Uiso 1 1 calc R . .
C15 C 0.6422(4) 0.9914(3) 0.7384(2) 0.0221(12) Uani 1 1 d . . .
H15 H 0.6184 1.0483 0.7242 0.027 Uiso 1 1 calc R . .
C16 C 0.6710(4) 0.9348(3) 0.6914(2) 0.0213(12) Uani 1 1 d . . .
H16 H 0.6571 0.9613 0.6534 0.026 Uiso 1 1 calc R . .
C17 C 0.7181(5) 0.6854(4) 0.5971(3) 0.0293(14) Uani 1 1 d . . .
H17 H 0.7466 0.6526 0.6331 0.035 Uiso 1 1 calc R . .
C18 C 0.7755(7) 0.6428(5) 0.5429(3) 0.057(2) Uani 1 1 d . . .
H18A H 0.8561 0.6539 0.5454 0.086 Uiso 1 1 calc R . .
H18B H 0.7454 0.6692 0.506 0.086 Uiso 1 1 calc R . .
H18C H 0.7616 0.5782 0.5428 0.086 Uiso 1 1 calc R . .
C19 C 0.5936(6) 0.6673(4) 0.5937(4) 0.054(2) Uani 1 1 d . . .
H19A H 0.5571 0.6943 0.6284 0.081 Uiso 1 1 calc R . .
H19B H 0.5805 0.6025 0.5938 0.081 Uiso 1 1 calc R . .
H19C H 0.5628 0.6933 0.5569 0.081 Uiso 1 1 calc R . .
C20 C 0.9141(5) 0.8194(4) 0.6016(3) 0.0293(14) Uani 1 1 d . . .
H20 H 0.933 0.7982 0.5604 0.035 Uiso 1 1 calc R . .
C21 C 0.9813(5) 0.7613(5) 0.6448(3) 0.0462(18) Uani 1 1 d . . .
H21A H 0.9561 0.6991 0.6415 0.069 Uiso 1 1 calc R . .
H21B H 0.9702 0.7826 0.6859 0.069 Uiso 1 1 calc R . .
H21C H 1.0607 0.7649 0.6349 0.069 Uiso 1 1 calc R . .
C22 C 0.9528(6) 0.9165(4) 0.6054(3) 0.0477(18) Uani 1 1 d . . .
H22A H 0.9093 0.9529 0.5771 0.072 Uiso 1 1 calc R . .
H22B H 1.0322 0.92 0.5954 0.072 Uiso 1 1 calc R . .
H22C H 0.9417 0.9389 0.6462 0.072 Uiso 1 1 calc R . .
C23 C 0.6909(5) 0.8851(4) 0.5502(3) 0.0314(14) Uani 1 1 d . . .
H23 H 0.7136 0.9472 0.5618 0.038 Uiso 1 1 calc R . .
C24 C 0.5638(6) 0.8854(5) 0.5481(3) 0.0477(18) Uani 1 1 d . . .
H24A H 0.5348 0.8949 0.5885 0.072 Uiso 1 1 calc R . .
H24B H 0.5369 0.8278 0.5327 0.072 Uiso 1 1 calc R . .
H24C H 0.5377 0.9336 0.5217 0.072 Uiso 1 1 calc R . .
C25 C 0.7368(7) 0.8701(5) 0.4870(3) 0.058(2) Uani 1 1 d . . .
H25A H 0.8186 0.871 0.4885 0.087 Uiso 1 1 calc R . .
H25B H 0.7099 0.9178 0.4604 0.087 Uiso 1 1 calc R . .
H25C H 0.7111 0.812 0.4718 0.087 Uiso 1 1 calc R . .
C26 C 0.6736(5) 0.6708(4) 0.9296(3) 0.0286(14) Uani 1 1 d . . .
H26 H 0.7064 0.6294 0.8993 0.034 Uiso 1 1 calc R . .
C27 C 0.5481(5) 0.6742(4) 0.9164(3) 0.0382(16) Uani 1 1 d . . .
H27A H 0.5352 0.7013 0.877 0.057 Uiso 1 1 calc R . .
H27B H 0.5111 0.7101 0.9471 0.057 Uiso 1 1 calc R . .
H27C H 0.5176 0.6133 0.9166 0.057 Uiso 1 1 calc R . .
C28 C 0.6958(6) 0.6275(4) 0.9912(3) 0.0445(17) Uani 1 1 d . . .
H28A H 0.7765 0.6251 0.9989 0.067 Uiso 1 1 calc R . .
H28B H 0.6652 0.5667 0.9915 0.067 Uiso 1 1 calc R . .
H28C H 0.6599 0.6632 1.0224 0.067 Uiso 1 1 calc R . .
C29 C 0.9036(5) 0.7622(4) 0.9246(3) 0.0302(14) Uani 1 1 d . . .
H29 H 0.9199 0.7473 0.9675 0.036 Uiso 1 1 calc R . .
C30 C 0.9506(6) 0.6832(5) 0.8878(3) 0.0454(18) Uani 1 1 d . . .
H30A H 0.9088 0.6286 0.8971 0.068 Uiso 1 1 calc R . .
H30B H 1.0296 0.6744 0.898 0.068 Uiso 1 1 calc R . .
H30C H 0.9431 0.6966 0.845 0.068 Uiso 1 1 calc R . .
C31 C 0.9693(6) 0.8476(4) 0.9119(4) 0.0488(19) Uani 1 1 d . . .
H31A H 0.9397 0.8968 0.9361 0.073 Uiso 1 1 calc R . .
H31B H 0.9621 0.8627 0.8693 0.073 Uiso 1 1 calc R . .
H31C H 1.0482 0.8381 0.9221 0.073 Uiso 1 1 calc R . .
C32 C 0.7147(5) 0.8640(4) 0.9836(2) 0.0272(13) Uani 1 1 d . . .
H32 H 0.7378 0.9244 0.969 0.033 Uiso 1 1 calc R . .
C33 C 0.5902(5) 0.8717(4) 0.9992(3) 0.0372(15) Uani 1 1 d . . .
H33A H 0.5467 0.8833 0.9627 0.056 Uiso 1 1 calc R . .
H33B H 0.5797 0.921 1.0275 0.056 Uiso 1 1 calc R . .
H33C H 0.565 0.8156 1.0174 0.056 Uiso 1 1 calc R . .
C34 C 0.7818(6) 0.8473(4) 1.0425(3) 0.0447(18) Uani 1 1 d . . .
H34A H 0.8615 0.8424 1.0335 0.067 Uiso 1 1 calc R . .
H34B H 0.7562 0.7916 1.0611 0.067 Uiso 1 1 calc R . .
H34C H 0.7699 0.8974 1.0701 0.067 Uiso 1 1 calc R . .
C35 C 0.6058(5) 0.5889(4) 0.7588(3) 0.0304(14) Uani 1 1 d . . .
H35A H 0.6193 0.577 0.8019 0.036 Uiso 1 1 calc R . .
H35B H 0.6761 0.6108 0.741 0.036 Uiso 1 1 calc R . .
C36 C 0.5675(5) 0.5049(4) 0.7276(3) 0.0374(16) Uani 1 1 d . . .
H36A H 0.592 0.4508 0.7497 0.045 Uiso 1 1 calc R . .
H36B H 0.5963 0.502 0.6862 0.045 Uiso 1 1 calc R . .
C37 C 0.4415(6) 0.5136(5) 0.7277(4) 0.070(3) Uani 1 1 d . . .
H37A H 0.4094 0.4916 0.6894 0.084 Uiso 1 1 calc R . .
H37B H 0.4094 0.4785 0.7609 0.084 Uiso 1 1 calc R . .
C38 C 0.4185(6) 0.6050(5) 0.7351(5) 0.094(4) Uani 1 1 d . . .
H38A H 0.3618 0.6125 0.7667 0.113 Uiso 1 1 calc R . .
H38B H 0.3869 0.6293 0.6973 0.113 Uiso 1 1 calc R . .
As1 As 0.30141(5) 0.81494(4) 0.71043(3) 0.03471(17) Uani 1 1 d . . .
O1 O 0.5181(3) 0.6548(2) 0.7513(2) 0.0326(10) Uani 1 1 d . . .
Si1 Si 0.75648(13) 0.80775(10) 0.60871(7) 0.0219(3) Uani 1 1 d . . .
Si2 Si 0.74720(13) 0.78210(10) 0.92010(7) 0.0223(3) Uani 1 1 d . . .
U1 U 0.539529(16) 0.835920(13) 0.761804(9) 0.01898(8) Uani 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 C2 1.491(8) . ?
C1 C5 1.410(8) . ?
C1 As1 1.895(5) . ?
C1 U1 2.923(5) . ?
C2 C3 1.432(8) . ?
C2 C6 1.505(9) . ?
C2 U1 2.858(6) . ?
C3 C4 1.367(8) . ?
C3 C7 1.531(8) . ?
C3 U1 2.895(5) . ?
C4 C8 1.502(8) . ?
C4 As1 1.895(6) . ?
C4 U1 2.921(5) . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 C10 1.433(7) . ?
C9 C16 1.437(7) . ?
C9 Si1 1.889(6) . ?
C9 U1 2.727(5) . ?
C10 H10 0.95 . ?
C10 C11 1.425(7) . ?
C10 U1 2.700(5) . ?
C11 H11 0.95 . ?
C11 C12 1.417(7) . ?
C11 U1 2.715(5) . ?
C12 C13 1.421(7) . ?
C12 Si2 1.889(6) . ?
C12 U1 2.768(5) . ?
C13 H13 0.95 . ?
C13 C14 1.420(7) . ?
C13 U1 2.700(5) . ?
C14 H14 0.95 . ?
C14 C15 1.400(7) . ?
C14 U1 2.688(5) . ?
C15 H15 0.95 . ?
C15 C16 1.395(7) . ?
C15 U1 2.681(5) . ?
C16 H16 0.95 . ?
C16 U1 2.679(5) . ?
C17 H17 1 . ?
C17 C18 1.534(9) . ?
C17 C19 1.515(9) . ?
C17 Si1 1.902(6) . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 H20 1 . ?
C20 C21 1.522(8) . ?
C20 C22 1.524(8) . ?
C20 Si1 1.903(6) . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C23 H23 1 . ?
C23 C24 1.522(9) . ?
C23 C25 1.535(9) . ?
C23 Si1 1.907(6) . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 H26 1 . ?
C26 C27 1.529(9) . ?
C26 C28 1.540(8) . ?
C26 Si2 1.895(6) . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 H29 1 . ?
C29 C30 1.548(8) . ?
C29 C31 1.526(8) . ?
C29 Si2 1.897(6) . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 H32 1 . ?
C32 C33 1.538(8) . ?
C32 C34 1.556(8) . ?
C32 Si2 1.915(6) . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C35 H35A 0.99 . ?
C35 H35B 0.99 . ?
C35 C36 1.505(8) . ?
C35 O1 1.448(7) . ?
C36 H36A 0.99 . ?
C36 H36B 0.99 . ?
C36 C37 1.514(8) . ?
C37 H37A 0.99 . ?
C37 H37B 0.99 . ?
C37 C38 1.403(10) . ?
C38 H38A 0.99 . ?
C38 H38B 0.99 . ?
C38 O1 1.449(8) . ?
As1 U1 3.0786(6) . ?
O1 U1 2.728(4) . ?

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
C2 C1 As1 107.6(4) . . ?
C2 C1 U1 72.7(3) . . ?
C5 C1 C2 121.6(5) . . ?
C5 C1 As1 130.4(5) . . ?
C5 C1 U1 122.5(4) . . ?
As1 C1 U1 76.11(16) . . ?
C1 C2 C6 121.5(6) . . ?
C1 C2 U1 77.5(3) . . ?
C3 C2 C1 115.4(5) . . ?
C3 C2 C6 122.8(6) . . ?
C3 C2 U1 77.0(3) . . ?
C6 C2 U1 119.4(4) . . ?
C2 C3 C7 120.5(6) . . ?
C2 C3 U1 74.2(3) . . ?
C4 C3 C2 115.4(5) . . ?
C4 C3 C7 123.6(6) . . ?
C4 C3 U1 77.5(3) . . ?
C7 C3 U1 124.4(4) . . ?
C3 C4 C8 125.3(6) . . ?
C3 C4 As1 112.4(4) . . ?
C3 C4 U1 75.4(3) . . ?
C8 C4 As1 121.8(5) . . ?
C8 C4 U1 122.7(4) . . ?
As1 C4 U1 76.17(17) . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C16 129.2(5) . . ?
C10 C9 Si1 113.5(4) . . ?
C10 C9 U1 73.7(3) . . ?
C16 C9 Si1 116.9(4) . . ?
C16 C9 U1 72.8(3) . . ?
Si1 C9 U1 139.0(3) . . ?
C9 C10 H10 111.1 . . ?
C9 C10 U1 75.7(3) . . ?
C11 C10 C9 137.7(5) . . ?
C11 C10 H10 111.1 . . ?
C11 C10 U1 75.3(3) . . ?
U1 C10 H10 134 . . ?
C10 C11 H11 110.5 . . ?
C10 C11 U1 74.2(3) . . ?
C12 C11 C10 139.0(5) . . ?
C12 C11 H11 110.5 . . ?
C12 C11 U1 77.1(3) . . ?
U1 C11 H11 135 . . ?
C11 C12 C13 129.4(5) . . ?
C11 C12 Si2 112.9(4) . . ?
C11 C12 U1 73.0(3) . . ?
C13 C12 Si2 117.5(4) . . ?
C13 C12 U1 72.3(3) . . ?
Si2 C12 U1 139.3(3) . . ?
C12 C13 H13 112.2 . . ?
C12 C13 U1 77.6(3) . . ?
C14 C13 C12 135.7(5) . . ?
C14 C13 H13 112.2 . . ?
C14 C13 U1 74.3(3) . . ?
U1 C13 H13 130.1 . . ?
C13 C14 H14 111.9 . . ?
C13 C14 U1 75.2(3) . . ?
C15 C14 C13 136.1(5) . . ?
C15 C14 H14 111.9 . . ?
C15 C14 U1 74.6(3) . . ?
U1 C14 H14 134.2 . . ?
C14 C15 H15 111.6 . . ?
C14 C15 U1 75.1(3) . . ?
C16 C15 C14 136.8(5) . . ?
C16 C15 H15 111.6 . . ?
C16 C15 U1 74.8(3) . . ?
U1 C15 H15 134.8 . . ?
C9 C16 H16 112.1 . . ?
C9 C16 U1 76.4(3) . . ?
C15 C16 C9 135.8(5) . . ?
C15 C16 H16 112.1 . . ?
C15 C16 U1 75.0(3) . . ?
U1 C16 H16 130.9 . . ?
C18 C17 H17 106.3 . . ?
C18 C17 Si1 113.4(4) . . ?
C19 C17 H17 106.3 . . ?
C19 C17 C18 109.6(6) . . ?
C19 C17 Si1 114.5(4) . . ?
Si1 C17 H17 106.3 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 H20 106.3 . . ?
C21 C20 C22 110.4(5) . . ?
C21 C20 Si1 114.4(4) . . ?
C22 C20 H20 106.3 . . ?
C22 C20 Si1 112.5(4) . . ?
Si1 C20 H20 106.3 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 H23 105.9 . . ?
C24 C23 C25 109.7(6) . . ?
C24 C23 Si1 115.4(4) . . ?
C25 C23 H23 105.9 . . ?
C25 C23 Si1 113.1(4) . . ?
Si1 C23 H23 105.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 H26 106.3 . . ?
C27 C26 C28 110.3(5) . . ?
C27 C26 Si2 113.9(4) . . ?
C28 C26 H26 106.3 . . ?
C28 C26 Si2 113.1(4) . . ?
Si2 C26 H26 106.3 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 H29 105.6 . . ?
C30 C29 Si2 117.0(4) . . ?
C31 C29 H29 105.6 . . ?
C31 C29 C30 110.3(6) . . ?
C31 C29 Si2 111.7(4) . . ?
Si2 C29 H29 105.6 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 H32 106.1 . . ?
C33 C32 C34 108.3(5) . . ?
C33 C32 Si2 114.8(4) . . ?
C34 C32 H32 106.1 . . ?
C34 C32 Si2 114.7(4) . . ?
Si2 C32 H32 106.1 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
H35A C35 H35B 108.5 . . ?
C36 C35 H35A 110.3 . . ?
C36 C35 H35B 110.3 . . ?
O1 C35 H35A 110.3 . . ?
O1 C35 H35B 110.3 . . ?
O1 C35 C36 107.2(5) . . ?
C35 C36 H36A 111.1 . . ?
C35 C36 H36B 111.1 . . ?
C35 C36 C37 103.1(5) . . ?
H36A C36 H36B 109.1 . . ?
C37 C36 H36A 111.1 . . ?
C37 C36 H36B 111.1 . . ?
C36 C37 H37A 110.5 . . ?
C36 C37 H37B 110.5 . . ?
H37A C37 H37B 108.7 . . ?
C38 C37 C36 106.3(6) . . ?
C38 C37 H37A 110.5 . . ?
C38 C37 H37B 110.5 . . ?
C37 C38 H38A 109.3 . . ?
C37 C38 H38B 109.3 . . ?
C37 C38 O1 111.5(6) . . ?
H38A C38 H38B 108 . . ?
O1 C38 H38A 109.3 . . ?
O1 C38 H38B 109.3 . . ?
C1 As1 C4 89.1(2) . . ?
C1 As1 U1 67.19(16) . . ?
C4 As1 U1 67.12(17) . . ?
C35 O1 C38 105.9(5) . . ?
C35 O1 U1 126.7(3) . . ?
C38 O1 U1 127.4(4) . . ?
C9 Si1 C17 110.8(2) . . ?
C9 Si1 C20 107.9(3) . . ?
C9 Si1 C23 109.8(2) . . ?
C17 Si1 C20 108.4(3) . . ?
C17 Si1 C23 113.0(3) . . ?
C20 Si1 C23 106.8(3) . . ?
C12 Si2 C26 111.1(3) . . ?
C12 Si2 C29 108.8(3) . . ?
C12 Si2 C32 110.5(2) . . ?
C26 Si2 C29 108.4(3) . . ?
C26 Si2 C32 112.3(3) . . ?
C29 Si2 C32 105.5(3) . . ?
C2 U1 C3 28.82(17) . . ?
C2 U1 C4 48.32(17) . . ?
C3 U1 C4 27.18(16) . . ?
C9 U1 C2 154.54(17) . . ?
C9 U1 C3 125.87(16) . . ?
C9 U1 C4 110.70(16) . . ?
C9 U1 C12 80.62(16) . . ?
C9 U1 O1 94.32(13) . . ?
C10 U1 C2 167.52(17) . . ?
C10 U1 C3 153.28(16) . . ?
C10 U1 C4 141.05(16) . . ?
C10 U1 C9 30.61(15) . . ?
C10 U1 C11 30.51(15) . . ?
C10 U1 C12 58.24(16) . . ?
C10 U1 O1 77.48(14) . . ?
C11 U1 C2 137.84(17) . . ?
C11 U1 C3 148.73(17) . . ?
C11 U1 C4 165.14(16) . . ?
C11 U1 C9 58.66(16) . . ?
C11 U1 C12 29.94(15) . . ?
C11 U1 O1 78.87(14) . . ?
C12 U1 C2 109.38(16) . . ?
C12 U1 C3 120.25(16) . . ?
C12 U1 C4 145.82(16) . . ?
C13 U1 C2 90.08(17) . . ?
C13 U1 C3 92.19(17) . . ?
C13 U1 C4 116.02(17) . . ?
C13 U1 C9 88.27(16) . . ?
C13 U1 C10 77.99(16) . . ?
C13 U1 C11 56.57(16) . . ?
C13 U1 C12 30.09(15) . . ?
C13 U1 O1 125.37(15) . . ?
C14 U1 C2 86.70(17) . . ?
C14 U1 C3 74.85(16) . . ?
C14 U1 C4 91.90(16) . . ?
C14 U1 C9 79.07(16) . . ?
C14 U1 C10 84.83(16) . . ?
C14 U1 C11 76.31(16) . . ?
C14 U1 C12 57.64(15) . . ?
C14 U1 C13 30.57(15) . . ?
C14 U1 O1 154.09(15) . . ?
C15 U1 C2 100.04(17) . . ?
C15 U1 C3 76.85(16) . . ?
C15 U1 C4 81.00(16) . . ?
C15 U1 C9 58.03(15) . . ?
C15 U1 C10 76.88(16) . . ?
C15 U1 C11 84.31(16) . . ?
C15 U1 C12 78.45(16) . . ?
C15 U1 C13 58.17(16) . . ?
C15 U1 C14 30.23(16) . . ?
C15 U1 O1 152.31(14) . . ?
C16 U1 C2 124.19(17) . . ?
C16 U1 C3 96.37(16) . . ?
C16 U1 C4 87.96(16) . . ?
C16 U1 C9 30.82(15) . . ?
C16 U1 C10 57.63(16) . . ?
C16 U1 C11 78.15(16) . . ?
C16 U1 C12 87.79(16) . . ?
C16 U1 C13 79.54(16) . . ?
C16 U1 C14 57.92(16) . . ?
C16 U1 C15 30.16(15) . . ?
C16 U1 O1 123.47(14) . . ?
O1 U1 C2 107.21(16) . . ?
O1 U1 C3 127.08(14) . . ?
O1 U1 C4 113.75(15) . . ?
O1 U1 C12 96.69(14) . . ?


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

data_4
_database_code_depnum_ccdc_archive 'CCDC 1051783'
_audit_update_record             
;
2015-04-16 deposited with the CCDC.
2015-04-22 downloaded from the CCDC.
;
_audit_creation_date             2015-03-02
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            4
_chemical_name_systematic        4
_chemical_formula_moiety         'C70 H120 N2 O5 Si4 U2'
_chemical_formula_sum            'C70 H120 N2 O5 Si4 U2'
_chemical_formula_weight         1658.09
_chemical_melting_point          ?
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'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.9610(9)
_cell_length_b                   14.6337(10)
_cell_length_c                   22.2106(16)
_cell_angle_alpha                97.035(6)
_cell_angle_beta                 97.053(6)
_cell_angle_gamma                102.983(7)
_cell_volume                     4024.5(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    39042
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.4
_shelx_estimated_absorpt_T_max   0.960
_shelx_estimated_absorpt_T_min   0.761
_exptl_absorpt_coefficient_mu    4.121
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1668
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_av_unetI/netI     0.0952
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            47825
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.562
_diffrn_reflns_theta_min         2.430
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.976
_diffrn_detector                 CCD
_diffrn_measurement_device       
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed Tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11223
_reflns_number_total             18150
_diffrn_standards_number         3
_diffrn_standards_interval_count 120
_diffrn_standards_interval_time  0
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 20112)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 20112)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 20112)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXL (Sheldrick, 2008)'
_refine_diff_density_max         4.017
_refine_diff_density_min         -2.642
_refine_diff_density_rms         0.194
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     750
_refine_ls_number_reflns         18150
_refine_ls_number_restraints     1119
_refine_ls_R_factor_all          0.1155
_refine_ls_R_factor_gt           0.0703
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1107P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1751
_refine_ls_wR_factor_ref         0.1944
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C12) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C13) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C16) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C17) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C18) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C27) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(C28) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C29) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C31) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C32) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C35) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C37) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C39) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C40) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(C41) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C42) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C43) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C44) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C53) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(C54) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C57) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C58) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
3. Rigid body (RIGU) restrains
 U2, C1, N1, O2, O3, C2, C5, U1, C3, C6, C4, C9, O1, O4, C47, C49, C50, C46,
 C48, C52, C51, C45, O5, C25, C20, C26, C24, C23, C21, C19, C22, C7, H6A, H6B,
 H6C, C8, H9A, H9B, H9C, C10, H47, H49, H50, H46, Si4, H52, H51, Si3, H25, H20,
 H26, H24, H23, H21, Si1, Si2, H7A, H7B, H7C, H8A, H8B, H8C, N2, C62, C65, C68,
 C53, C56, C59, C27, C30, C33, C36, C39, C42, C11, C14, H62, C63, C64, H65, C66,
  C67, H68, C69, C70, H53, C54, C55, H56, C57, C58, H59, C60, C61, H27, C28,
 C29, H30, C31, C32, H33, C34, C35, H36, C37, C38, H39, C40, C41, H42, C43, C44,
  C12, C15, C13, C18, H63A, H63B, H63C, H64A, H64B, H64C, H66A, H66B, H66C,
 H67A, H67B, H67C, H69A, H69B, H69C, H70A, H70B, H70C, H54A, H54B, H54C, H55A,
 H55B, H55C, H57A, H57B, H57C, H58A, H58B, H58C, H60A, H60B, H60C, H61A, H61B,
 H61C, H28A, H28B, H28C, H29A, H29B, H29C, H31A, H31B, H31C, H32A, H32B, H32C,
 H34A, H34B, H34C, H35A, H35B, H35C, H37A, H37B, H37C, H38A, H38B, H38C, H40A,
 H40B, H40C, H41A, H41B, H41C, H43A, H43B, H43C, H44A, H44B, H44C, C16, H15A,
 H15B, H15C, C17, H18A, H18B, H18C, H16A, H16B, H16C, H17A, H17B, H17C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Ternary CH refined with riding coordinates:
 C27(H27), C30(H30), C33(H33), C36(H36), C39(H39), C42(H42), C53(H53),
 C56(H56), C59(H59), C62(H62), C65(H65), C68(H68)
4.b Me refined with riding coordinates:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C15(H15A,H15B,H15C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,
 H34B,H34C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C),
 C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C44(H44A,H44B,H44C), C54(H54A,H54B,
 H54C), C55(H55A,H55B,H55C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C60(H60A,
 H60B,H60C), C61(H61A,H61B,H61C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C),
 C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C69(H69A,H69B,H69C), C70(H70A,H70B,
 H70C)
4.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26), C46(H46),
 C47(H47), C49(H49), C50(H50), C51(H51), C52(H52)
4.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C43(H43A,H43B,H43C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0450(6) 0.9047(6) 0.7655(4) 0.0345(18) Uani 1 1 d . U . . .
C2 C 0.2143(7) 0.8993(7) 0.8281(5) 0.047(2) Uani 1 1 d . U . . .
C3 C 0.3097(7) 0.9641(8) 0.8488(5) 0.047(2) Uani 1 1 d . U . . .
C4 C 0.3047(7) 1.0488(8) 0.8281(5) 0.054(2) Uani 1 1 d . U . . .
C5 C 0.2039(7) 1.0396(7) 0.7951(5) 0.044(2) Uani 1 1 d . U . . .
C6 C 0.1762(10) 0.8014(8) 0.8409(6) 0.071(3) Uani 1 1 d . U . . .
H6A H 0.2337 0.7842 0.8666 0.106 Uiso 1 1 calc GR U . . .
H6B H 0.1555 0.7572 0.8021 0.106 Uiso 1 1 calc GR U . . .
H6C H 0.1141 0.7979 0.8624 0.106 Uiso 1 1 calc GR U . . .
C7 C 0.4051(9) 0.9445(10) 0.8884(6) 0.071(3) Uani 1 1 d . U . . .
H7A H 0.4640 1.0019 0.8973 0.107 Uiso 1 1 calc R U . . .
H7B H 0.3837 0.9264 0.9269 0.107 Uiso 1 1 calc R U . . .
H7C H 0.4287 0.8927 0.8662 0.107 Uiso 1 1 calc R U . . .
C8 C 0.3963(11) 1.1349(11) 0.8378(8) 0.096(5) Uani 1 1 d . U . . .
H8A H 0.4583 1.1229 0.8627 0.144 Uiso 1 1 calc R U . . .
H8B H 0.4151 1.1492 0.7980 0.144 Uiso 1 1 calc R U . . .
H8C H 0.3755 1.1891 0.8592 0.144 Uiso 1 1 calc R U . . .
C9 C 0.1632(9) 1.1058(8) 0.7590(6) 0.063(3) Uani 1 1 d . U . . .
H9A H 0.0880 1.0779 0.7413 0.094 Uiso 1 1 calc R U . . .
H9B H 0.1690 1.1658 0.7858 0.094 Uiso 1 1 calc R U . . .
H9C H 0.2057 1.1179 0.7259 0.094 Uiso 1 1 calc R U . . .
C10 C -0.2027(8) 0.7689(8) 0.8306(5) 0.049(2) Uani 1 1 d . U . . .
C11 C -0.1949(10) 0.6581(8) 0.9051(5) 0.060(2) Uani 1 1 d . U . . .
C12 C -0.2513(12) 0.6360(11) 0.9521(7) 0.083(3) Uani 1 1 d . U . . .
C13 C -0.3114(14) 0.7034(13) 0.9614(8) 0.103(4) Uani 1 1 d . U . . .
C14 C -0.2965(11) 0.7686(12) 0.9218(7) 0.084(4) Uani 1 1 d . U . . .
C15 C -0.1124(11) 0.6166(9) 0.8846(5) 0.070(3) Uani 1 1 d . U . . .
H15A H -0.0865 0.6463 0.8503 0.105 Uiso 1 1 calc R U . . .
H15B H -0.0528 0.6268 0.9184 0.105 Uiso 1 1 calc R U . . .
H15C H -0.1414 0.5483 0.8711 0.105 Uiso 1 1 calc R U . . .
C16 C -0.2431(14) 0.5603(12) 0.9909(8) 0.107(5) Uani 1 1 d . U . . .
H16A H -0.2927 0.5606 1.0208 0.160 Uiso 1 1 calc R U . . .
H16B H -0.2616 0.4982 0.9647 0.160 Uiso 1 1 calc R U . . .
H16C H -0.1697 0.5726 1.0126 0.160 Uiso 1 1 calc R U . . .
C17 C -0.3805(18) 0.7120(18) 1.0134(9) 0.151(7) Uani 1 1 d . U . . .
H17A H -0.3813 0.6590 1.0365 0.226 Uiso 1 1 calc R U . . .
H17B H -0.3497 0.7721 1.0411 0.226 Uiso 1 1 calc R U . . .
H17C H -0.4538 0.7104 0.9953 0.226 Uiso 1 1 calc R U . . .
C18 C -0.3437(14) 0.8472(14) 0.9116(8) 0.106(5) Uani 1 1 d . U . . .
H18A H -0.3128 0.8783 0.8791 0.159 Uiso 1 1 calc R U . . .
H18B H -0.4214 0.8235 0.8993 0.159 Uiso 1 1 calc R U . . .
H18C H -0.3290 0.8930 0.9496 0.159 Uiso 1 1 calc R U . . .
C19 C -0.3977(8) 0.9594(8) 0.6900(5) 0.048(2) Uani 1 1 d . U . . .
C20 C -0.3858(8) 0.9908(8) 0.7534(5) 0.053(2) Uani 1 1 d . U . . .
H20 H -0.4503 0.9662 0.7684 0.063 Uiso 1 1 calc R U . . .
C21 C -0.3075(8) 1.0482(8) 0.8025(5) 0.052(2) Uani 1 1 d . U . . .
H21 H -0.3302 1.0453 0.8414 0.062 Uiso 1 1 calc R U . . .
C22 C -0.2033(8) 1.1086(8) 0.8065(5) 0.051(2) Uani 1 1 d . U . . .
C23 C -0.1382(8) 1.1283(8) 0.7614(5) 0.048(2) Uani 1 1 d . U . . .
H23 H -0.0711 1.1704 0.7786 0.058 Uiso 1 1 calc R U . . .
C24 C -0.1451(9) 1.1028(7) 0.6977(5) 0.049(2) Uani 1 1 d . U . . .
H24 H -0.0827 1.1332 0.6829 0.059 Uiso 1 1 calc R U . . .
C25 C -0.2220(9) 1.0432(8) 0.6506(5) 0.050(2) Uani 1 1 d . U . . .
H25 H -0.1988 1.0431 0.6116 0.060 Uiso 1 1 calc R U . . .
C26 C -0.3274(8) 0.9822(8) 0.6472(5) 0.049(2) Uani 1 1 d . U . . .
H26 H -0.3563 0.9499 0.6068 0.059 Uiso 1 1 calc R U . . .
C27 C -0.5229(10) 0.7914(12) 0.5859(6) 0.081(4) Uani 1 1 d . U . . .
H27 H -0.4802 0.8308 0.5595 0.098 Uiso 1 1 calc R U . . .
C28 C -0.4587(10) 0.7209(11) 0.6010(7) 0.087(4) Uani 1 1 d . U . . .
H28A H -0.3905 0.7544 0.6267 0.130 Uiso 1 1 calc R U . . .
H28B H -0.4991 0.6748 0.6233 0.130 Uiso 1 1 calc R U . . .
H28C H -0.4448 0.6876 0.5630 0.130 Uiso 1 1 calc R U . . .
C29 C -0.6329(13) 0.7490(16) 0.5455(9) 0.135(7) Uani 1 1 d . U . . .
H29A H -0.6684 0.8000 0.5382 0.203 Uiso 1 1 calc R U . . .
H29B H -0.6230 0.7164 0.5062 0.203 Uiso 1 1 calc R U . . .
H29C H -0.6774 0.7036 0.5665 0.203 Uiso 1 1 calc R U . . .
C30 C -0.6034(12) 0.8230(11) 0.7127(6) 0.081(3) Uani 1 1 d . U . . .
H30 H -0.6002 0.8766 0.7460 0.098 Uiso 1 1 calc R U . . .
C31 C -0.7269(14) 0.7798(14) 0.6886(8) 0.115(5) Uani 1 1 d . U . . .
H31A H -0.7569 0.8262 0.6686 0.173 Uiso 1 1 calc R U . . .
H31B H -0.7363 0.7220 0.6590 0.173 Uiso 1 1 calc R U . . .
H31C H -0.7640 0.7643 0.7233 0.173 Uiso 1 1 calc R U . . .
C32 C -0.5538(17) 0.7543(14) 0.7437(8) 0.121(6) Uani 1 1 d . U . . .
H32A H -0.4775 0.7831 0.7581 0.182 Uiso 1 1 calc R U . . .
H32B H -0.5897 0.7386 0.7788 0.182 Uiso 1 1 calc R U . . .
H32C H -0.5619 0.6963 0.7146 0.182 Uiso 1 1 calc R U . . .
C33 C -0.6178(9) 0.9545(10) 0.6207(6) 0.073(3) Uani 1 1 d . U . . .
H33 H -0.6889 0.9123 0.6010 0.088 Uiso 1 1 calc R U . . .
C34 C -0.6374(10) 1.0279(10) 0.6725(7) 0.087(4) Uani 1 1 d . U . . .
H34A H -0.6677 0.9946 0.7043 0.130 Uiso 1 1 calc R U . . .
H34B H -0.5692 1.0728 0.6905 0.130 Uiso 1 1 calc R U . . .
H34C H -0.6874 1.0625 0.6551 0.130 Uiso 1 1 calc R U . . .
C35 C -0.5705(12) 1.0116(13) 0.5727(8) 0.106(5) Uani 1 1 d . U . . .
H35A H -0.5568 0.9681 0.5390 0.159 Uiso 1 1 calc R U . . .
H35B H -0.6214 1.0464 0.5565 0.159 Uiso 1 1 calc R U . . .
H35C H -0.5031 1.0567 0.5918 0.159 Uiso 1 1 calc R U . . .
C36 C -0.0710(14) 1.2958(10) 0.8844(6) 0.086(4) Uani 1 1 d . U . . .
H36 H -0.0038 1.2945 0.8668 0.103 Uiso 1 1 calc R U . . .
C37 C -0.135(2) 1.3448(14) 0.8408(9) 0.151(7) Uani 1 1 d . U . . .
H37A H -0.1593 1.3038 0.8009 0.227 Uiso 1 1 calc R U . . .
H37B H -0.1975 1.3564 0.8585 0.227 Uiso 1 1 calc R U . . .
H37C H -0.0894 1.4054 0.8353 0.227 Uiso 1 1 calc R U . . .
C38 C -0.0339(15) 1.3632(12) 0.9473(7) 0.104(5) Uani 1 1 d . U . . .
H38A H 0.0071 1.3335 0.9758 0.155 Uiso 1 1 calc R U . . .
H38B H 0.0113 1.4237 0.9412 0.155 Uiso 1 1 calc R U . . .
H38C H -0.0969 1.3747 0.9645 0.155 Uiso 1 1 calc R U . . .
C39 C -0.0115(15) 1.1061(12) 0.9019(9) 0.102(4) Uani 1 1 d . U . . .
H39 H 0.0123 1.0978 0.8608 0.123 Uiso 1 1 calc R U . . .
C40 C -0.0439(19) 1.0066(14) 0.9155(10) 0.147(8) Uani 1 1 d . U . . .
H40A H -0.1086 0.9716 0.8871 0.220 Uiso 1 1 calc R U . . .
H40B H 0.0143 0.9750 0.9104 0.220 Uiso 1 1 calc R U . . .
H40C H -0.0584 1.0083 0.9578 0.220 Uiso 1 1 calc R U . . .
C41 C 0.0800(16) 1.1601(15) 0.9404(10) 0.133(7) Uani 1 1 d . U . . .
H41A H 0.0976 1.2242 0.9296 0.200 Uiso 1 1 calc R U . . .
H41B H 0.0671 1.1639 0.9831 0.200 Uiso 1 1 calc R U . . .
H41C H 0.1398 1.1305 0.9356 0.200 Uiso 1 1 calc R U . . .
C42 C -0.2282(17) 1.1390(17) 0.9414(9) 0.128(5) Uani 1 1 d . U . . .
H42 H -0.2606 1.0695 0.9287 0.153 Uiso 1 1 calc R U . . .
C43 C -0.1602(18) 1.1469(17) 1.0103(9) 0.150(7) Uani 1 1 d . U . . .
H43A H -0.1944 1.0946 1.0303 0.225 Uiso 1 1 calc GR U . . .
H43B H -0.1591 1.2076 1.0348 0.225 Uiso 1 1 calc GR U . . .
H43C H -0.0866 1.1432 1.0066 0.225 Uiso 1 1 calc GR U . . .
C44 C -0.3115(17) 1.1767(17) 0.9427(9) 0.151(7) Uani 1 1 d . U . . .
H44A H -0.3493 1.1703 0.9008 0.226 Uiso 1 1 calc R U . . .
H44B H -0.3601 1.1437 0.9679 0.226 Uiso 1 1 calc R U . . .
H44C H -0.2869 1.2441 0.9603 0.226 Uiso 1 1 calc R U . . .
C45 C -0.2498(9) 0.5183(7) 0.6645(5) 0.053(2) Uani 1 1 d . U . . .
C46 C -0.2670(9) 0.5660(7) 0.6138(5) 0.052(2) Uani 1 1 d . U . . .
H46 H -0.3414 0.5560 0.5993 0.062 Uiso 1 1 calc R U . . .
C47 C -0.2044(8) 0.6242(7) 0.5788(5) 0.045(2) Uani 1 1 d . U . . .
H47 H -0.2475 0.6405 0.5460 0.054 Uiso 1 1 calc R U . . .
C48 C -0.0927(8) 0.6650(6) 0.5799(5) 0.0413(18) Uani 1 1 d . U . . .
C49 C -0.0008(8) 0.6544(6) 0.6192(4) 0.0409(19) Uani 1 1 d . U . . .
H49 H 0.0643 0.6870 0.6078 0.049 Uiso 1 1 calc R U . . .
C50 C 0.0184(8) 0.6086(6) 0.6702(4) 0.0431(19) Uani 1 1 d . U . . .
H50 H 0.0926 0.6196 0.6854 0.052 Uiso 1 1 calc R U . . .
C51 C -0.0456(9) 0.5511(7) 0.7033(5) 0.051(2) Uani 1 1 d . U . . .
H51 H -0.0044 0.5302 0.7348 0.062 Uiso 1 1 calc R U . . .
C52 C -0.1555(9) 0.5163(7) 0.7018(5) 0.054(2) Uani 1 1 d . U . . .
H52 H -0.1701 0.4823 0.7348 0.065 Uiso 1 1 calc R U . . .
C53 C -0.4967(11) 0.4414(11) 0.6382(6) 0.083(4) Uani 1 1 d . U . . .
H53 H -0.4966 0.5093 0.6360 0.099 Uiso 1 1 calc R U . . .
C54 C -0.5978(13) 0.3968(12) 0.6635(7) 0.104(5) Uani 1 1 d . U . . .
H54A H -0.5943 0.4279 0.7056 0.155 Uiso 1 1 calc R U . . .
H54B H -0.6611 0.4049 0.6377 0.155 Uiso 1 1 calc R U . . .
H54C H -0.6027 0.3290 0.6634 0.155 Uiso 1 1 calc R U . . .
C55 C -0.5048(14) 0.3906(12) 0.5716(7) 0.107(5) Uani 1 1 d . U . . .
H55A H -0.4408 0.4181 0.5545 0.161 Uiso 1 1 calc R U . . .
H55B H -0.5102 0.3228 0.5720 0.161 Uiso 1 1 calc R U . . .
H55C H -0.5686 0.3987 0.5463 0.161 Uiso 1 1 calc R U . . .
C56 C -0.3738(13) 0.4844(13) 0.7695(7) 0.091(4) Uani 1 1 d . U . . .
H56 H -0.2965 0.5068 0.7881 0.109 Uiso 1 1 calc R U . . .
C57 C -0.4146(12) 0.5753(12) 0.7727(7) 0.093(4) Uani 1 1 d . U . . .
H57A H -0.3811 0.6154 0.7447 0.140 Uiso 1 1 calc R U . . .
H57B H -0.4926 0.5586 0.7606 0.140 Uiso 1 1 calc R U . . .
H57C H -0.3961 0.6099 0.8147 0.140 Uiso 1 1 calc R U . . .
C58 C -0.4205(16) 0.4221(16) 0.8100(9) 0.134(6) Uani 1 1 d . U . . .
H58A H -0.3925 0.3651 0.8067 0.201 Uiso 1 1 calc R U . . .
H58B H -0.4021 0.4551 0.8524 0.201 Uiso 1 1 calc R U . . .
H58C H -0.4986 0.4039 0.7983 0.201 Uiso 1 1 calc R U . . .
C59 C -0.3303(16) 0.3144(10) 0.6872(9) 0.105(5) Uani 1 1 d . U . . .
H59 H -0.2739 0.3221 0.7237 0.126 Uiso 1 1 calc R U . . .
C60 C -0.4240(18) 0.2398(12) 0.6956(11) 0.148(8) Uani 1 1 d . U . . .
H60A H -0.4527 0.2613 0.7321 0.222 Uiso 1 1 calc R U . . .
H60B H -0.4795 0.2278 0.6594 0.222 Uiso 1 1 calc R U . . .
H60C H -0.4015 0.1813 0.7007 0.222 Uiso 1 1 calc R U . . .
C61 C -0.2878(18) 0.2866(11) 0.6362(10) 0.124(6) Uani 1 1 d . U . . .
H61A H -0.2263 0.3369 0.6317 0.186 Uiso 1 1 calc R U . . .
H61B H -0.2644 0.2284 0.6410 0.186 Uiso 1 1 calc R U . . .
H61C H -0.3424 0.2748 0.5996 0.186 Uiso 1 1 calc R U . . .
C62 C -0.0250(9) 0.6531(7) 0.4514(5) 0.049(2) Uani 1 1 d . U . . .
H62 H -0.0107 0.6895 0.4168 0.059 Uiso 1 1 calc R U . . .
C63 C -0.1226(10) 0.5696(7) 0.4277(6) 0.063(3) Uani 1 1 d . U . . .
H63A H -0.1853 0.5940 0.4155 0.095 Uiso 1 1 calc R U . . .
H63B H -0.1081 0.5306 0.3921 0.095 Uiso 1 1 calc R U . . .
H63C H -0.1367 0.5310 0.4602 0.095 Uiso 1 1 calc R U . . .
C64 C 0.0756(10) 0.6178(8) 0.4711(6) 0.061(3) Uani 1 1 d . U . . .
H64A H 0.1366 0.6724 0.4860 0.091 Uiso 1 1 calc R U . . .
H64B H 0.0628 0.5795 0.5039 0.091 Uiso 1 1 calc R U . . .
H64C H 0.0914 0.5790 0.4358 0.091 Uiso 1 1 calc R U . . .
C65 C -0.1810(8) 0.7733(7) 0.4801(5) 0.043(2) Uani 1 1 d . U . . .
H65 H -0.2403 0.7143 0.4691 0.052 Uiso 1 1 calc R U . . .
C66 C -0.2208(8) 0.8426(8) 0.5246(5) 0.050(2) Uani 1 1 d . U . . .
H66A H -0.2298 0.8166 0.5628 0.075 Uiso 1 1 calc R U . . .
H66B H -0.1682 0.9040 0.5337 0.075 Uiso 1 1 calc R U . . .
H66C H -0.2896 0.8510 0.5055 0.075 Uiso 1 1 calc R U . . .
C67 C -0.1669(9) 0.8138(7) 0.4206(5) 0.049(2) Uani 1 1 d . U . . .
H67A H -0.1417 0.7698 0.3923 0.074 Uiso 1 1 calc R U . . .
H67B H -0.2358 0.8223 0.4015 0.074 Uiso 1 1 calc R U . . .
H67C H -0.1143 0.8753 0.4297 0.074 Uiso 1 1 calc R U . . .
C68 C 0.0653(7) 0.8362(6) 0.5449(4) 0.0379(19) Uani 1 1 d . U . . .
H68 H 0.1229 0.8060 0.5609 0.045 Uiso 1 1 calc R U . . .
C69 C 0.1087(9) 0.8912(8) 0.4952(5) 0.051(2) Uani 1 1 d . U . . .
H69A H 0.1172 0.8465 0.4607 0.077 Uiso 1 1 calc R U . . .
H69B H 0.0583 0.9278 0.4810 0.077 Uiso 1 1 calc R U . . .
H69C H 0.1783 0.9346 0.5123 0.077 Uiso 1 1 calc R U . . .
C70 C 0.0518(8) 0.9067(7) 0.5996(5) 0.045(2) Uani 1 1 d . U . . .
H70A H 0.0241 0.8714 0.6313 0.068 Uiso 1 1 calc R U . . .
H70B H 0.1214 0.9500 0.6167 0.068 Uiso 1 1 calc R U . . .
H70C H 0.0014 0.9432 0.5854 0.068 Uiso 1 1 calc R U . . .
N1 N 0.1483(5) 0.9453(5) 0.7949(4) 0.0394(16) Uani 1 1 d . U . . .
N2 N -0.2246(7) 0.7377(6) 0.8850(4) 0.0547(19) Uani 1 1 d . U . . .
O1 O -0.2017(5) 0.8119(5) 0.6875(3) 0.0434(14) Uani 1 1 d . U . . .
O2 O 0.0200(5) 0.8166(4) 0.7465(3) 0.0430(15) Uani 1 1 d . U . . .
O3 O -0.0189(4) 0.9586(4) 0.7600(3) 0.0361(13) Uani 1 1 d . U . . .
O4 O -0.1635(6) 0.7172(5) 0.7951(3) 0.0502(16) Uani 1 1 d . U . . .
O5 O -0.2223(6) 0.8449(6) 0.8193(4) 0.064(2) Uani 1 1 d . U . . .
Si1 Si -0.5332(2) 0.8792(3) 0.65277(13) 0.0542(8) Uani 1 1 d . U . . .
Si2 Si -0.1358(3) 1.1689(3) 0.88696(15) 0.0683(10) Uani 1 1 d . U . . .
Si3 Si -0.3711(3) 0.4397(2) 0.68722(17) 0.0699(10) Uani 1 1 d . U . . .
Si4 Si -0.0576(2) 0.73555(17) 0.51511(12) 0.0378(6) Uani 1 1 d . U . . .
U1 U -0.20529(3) 0.93998(3) 0.73985(2) 0.03909(12) Uani 1 1 d . U . . .
U2 U -0.13019(3) 0.69939(2) 0.69420(2) 0.03949(12) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.381(10) . ?
C1 O2 1.262(10) . ?
C1 O3 1.270(10) . ?
C2 C3 1.366(13) . ?
C2 C6 1.482(16) . ?
C2 N1 1.397(12) . ?
C3 C4 1.387(16) . ?
C3 C7 1.528(14) . ?
C4 C5 1.386(13) . ?
C4 C8 1.498(15) . ?
C5 C9 1.475(15) . ?
C5 N1 1.406(12) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 N2 1.381(14) . ?
C10 O4 1.256(12) . ?
C10 O5 1.243(12) . ?
C11 C12 1.375(18) . ?
C11 C15 1.438(18) . ?
C11 N2 1.411(15) . ?
C12 C13 1.40(2) . ?
C12 C16 1.50(2) . ?
C13 C14 1.37(2) . ?
C13 C17 1.55(2) . ?
C14 C18 1.45(2) . ?
C14 N2 1.425(16) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.406(13) . ?
C19 C26 1.415(14) . ?
C19 Si1 1.903(11) . ?
C19 U1 2.692(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.430(14) . ?
C20 U1 2.649(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.424(15) . ?
C21 U1 2.655(10) . ?
C22 C23 1.404(14) . ?
C22 Si2 1.903(12) . ?
C22 U1 2.711(11) . ?
C23 H23 0.9500 . ?
C23 C24 1.404(14) . ?
C23 U1 2.660(11) . ?
C24 H24 0.9500 . ?
C24 C25 1.407(15) . ?
C24 U1 2.655(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.442(16) . ?
C25 U1 2.652(10) . ?
C26 H26 0.9500 . ?
C26 U1 2.660(10) . ?
C27 H27 1.0000 . ?
C27 C28 1.506(19) . ?
C27 C29 1.541(18) . ?
C27 Si1 1.880(12) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 1.0000 . ?
C30 C31 1.58(2) . ?
C30 C32 1.50(2) . ?
C30 Si1 1.873(14) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 1.0000 . ?
C33 C34 1.558(19) . ?
C33 C35 1.54(2) . ?
C33 Si1 1.863(12) . ?
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 H36 1.0000 . ?
C36 C37 1.54(2) . ?
C36 C38 1.564(18) . ?
C36 Si2 1.869(16) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39 1.0000 . ?
C39 C40 1.50(2) . ?
C39 C41 1.39(2) . ?
C39 Si2 2.039(18) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42 1.0000 . ?
C42 C43 1.65(3) . ?
C42 C44 1.32(3) . ?
C42 Si2 1.827(19) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.417(15) . ?
C45 C52 1.397(15) . ?
C45 Si3 1.890(12) . ?
C45 U2 2.709(9) . ?
C46 H46 0.9500 . ?
C46 C47 1.413(14) . ?
C46 U2 2.638(10) . ?
C47 H47 0.9500 . ?
C47 C48 1.433(13) . ?
C47 U2 2.634(10) . ?
C48 C49 1.436(13) . ?
C48 Si4 1.913(10) . ?
C48 U2 2.651(10) . ?
C49 H49 0.9500 . ?
C49 C50 1.409(13) . ?
C49 U2 2.634(10) . ?
C50 H50 0.9500 . ?
C50 C51 1.387(14) . ?
C50 U2 2.644(10) . ?
C51 H51 0.9500 . ?
C51 C52 1.396(15) . ?
C51 U2 2.660(10) . ?
C52 H52 0.9500 . ?
C52 U2 2.654(10) . ?
C53 H53 1.0000 . ?
C53 C54 1.532(19) . ?
C53 C55 1.552(19) . ?
C53 Si3 1.852(15) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56 1.0000 . ?
C56 C57 1.54(2) . ?
C56 C58 1.45(2) . ?
C56 Si3 1.872(15) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59 1.0000 . ?
C59 C60 1.49(2) . ?
C59 C61 1.38(2) . ?
C59 Si3 2.018(17) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62 1.0000 . ?
C62 C63 1.534(15) . ?
C62 C64 1.542(14) . ?
C62 Si4 1.895(10) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65 1.0000 . ?
C65 C66 1.543(14) . ?
C65 C67 1.529(14) . ?
C65 Si4 1.915(10) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68 1.0000 . ?
C68 C69 1.532(14) . ?
C68 C70 1.547(12) . ?
C68 Si4 1.896(9) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
O1 U1 2.094(7) . ?
O1 U2 2.074(6) . ?
O2 U2 2.353(6) . ?
O3 U1 2.350(5) . ?
O4 U2 2.329(7) . ?
O5 U1 2.379(7) . ?
U1 U2 3.9087(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 C1 N1 117.8(7) . . ?
O2 C1 O3 124.5(8) . . ?
O3 C1 N1 117.7(8) . . ?
C3 C2 C6 130.0(10) . . ?
C3 C2 N1 107.0(9) . . ?
N1 C2 C6 122.8(9) . . ?
C2 C3 C4 108.7(9) . . ?
C2 C3 C7 124.7(11) . . ?
C4 C3 C7 126.5(10) . . ?
C3 C4 C8 124.6(11) . . ?
C5 C4 C3 109.5(9) . . ?
C5 C4 C8 125.8(12) . . ?
C4 C5 C9 129.9(9) . . ?
C4 C5 N1 105.3(9) . . ?
N1 C5 C9 124.3(9) . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O4 C10 N2 116.7(10) . . ?
O5 C10 N2 119.5(10) . . ?
O5 C10 O4 123.8(10) . . ?
C12 C11 C15 127.4(12) . . ?
C12 C11 N2 106.7(13) . . ?
N2 C11 C15 125.5(10) . . ?
C11 C12 C13 107.3(13) . . ?
C11 C12 C16 127.2(16) . . ?
C13 C12 C16 125.2(15) . . ?
C12 C13 C17 125.8(16) . . ?
C14 C13 C12 112.2(15) . . ?
C14 C13 C17 121.8(17) . . ?
C13 C14 C18 132.8(14) . . ?
C13 C14 N2 103.4(14) . . ?
N2 C14 C18 123.6(12) . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C26 130.6(11) . . ?
C20 C19 Si1 116.3(8) . . ?
C20 C19 U1 73.1(5) . . ?
C26 C19 Si1 113.0(8) . . ?
C26 C19 U1 73.4(5) . . ?
Si1 C19 U1 137.8(5) . . ?
C19 C20 H20 109.9 . . ?
C19 C20 C21 140.1(10) . . ?
C19 C20 U1 76.4(5) . . ?
C21 C20 H20 109.9 . . ?
C21 C20 U1 74.6(5) . . ?
U1 C20 H20 137.2 . . ?
C20 C21 H21 112.6 . . ?
C20 C21 U1 74.1(6) . . ?
C22 C21 C20 134.9(10) . . ?
C22 C21 H21 112.6 . . ?
C22 C21 U1 76.8(6) . . ?
U1 C21 H21 130.8 . . ?
C21 C22 Si2 115.7(8) . . ?
C21 C22 U1 72.5(6) . . ?
C23 C22 C21 131.0(10) . . ?
C23 C22 Si2 113.2(8) . . ?
C23 C22 U1 72.9(6) . . ?
Si2 C22 U1 132.6(5) . . ?
C22 C23 H23 111.3 . . ?
C22 C23 C24 137.4(11) . . ?
C22 C23 U1 76.9(7) . . ?
C24 C23 H23 111.3 . . ?
C24 C23 U1 74.5(6) . . ?
U1 C23 H23 133.0 . . ?
C23 C24 H24 112.2 . . ?
C23 C24 C25 135.7(10) . . ?
C23 C24 U1 74.9(6) . . ?
C25 C24 H24 112.2 . . ?
C25 C24 U1 74.5(6) . . ?
U1 C24 H24 134.3 . . ?
C24 C25 H25 112.3 . . ?
C24 C25 C26 135.3(10) . . ?
C24 C25 U1 74.7(6) . . ?
C26 C25 H25 112.3 . . ?
C26 C25 U1 74.5(6) . . ?
U1 C25 H25 134.2 . . ?
C19 C26 C25 134.9(10) . . ?
C19 C26 H26 112.6 . . ?
C19 C26 U1 75.9(6) . . ?
C25 C26 H26 112.6 . . ?
C25 C26 U1 74.0(6) . . ?
U1 C26 H26 132.6 . . ?
C28 C27 H27 104.4 . . ?
C28 C27 C29 115.5(14) . . ?
C28 C27 Si1 115.5(9) . . ?
C29 C27 H27 104.4 . . ?
C29 C27 Si1 111.1(9) . . ?
Si1 C27 H27 104.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 H30 105.2 . . ?
C31 C30 Si1 111.6(10) . . ?
C32 C30 H30 105.2 . . ?
C32 C30 C31 111.4(15) . . ?
C32 C30 Si1 117.1(13) . . ?
Si1 C30 H30 105.2 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 H33 108.2 . . ?
C34 C33 Si1 111.0(9) . . ?
C35 C33 H33 108.2 . . ?
C35 C33 C34 106.6(13) . . ?
C35 C33 Si1 114.5(9) . . ?
Si1 C33 H33 108.2 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 H36 105.3 . . ?
C37 C36 C38 108.0(13) . . ?
C37 C36 Si2 115.0(13) . . ?
C38 C36 H36 105.3 . . ?
C38 C36 Si2 116.8(11) . . ?
Si2 C36 H36 105.3 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 H39 103.8 . . ?
C40 C39 Si2 114.2(15) . . ?
C41 C39 H39 103.8 . . ?
C41 C39 C40 112.7(16) . . ?
C41 C39 Si2 116.7(13) . . ?
Si2 C39 H39 103.8 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 H42 104.2 . . ?
C43 C42 Si2 109.8(14) . . ?
C44 C42 H42 104.2 . . ?
C44 C42 C43 112.5(17) . . ?
C44 C42 Si2 120.2(19) . . ?
Si2 C42 H42 104.2 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 Si3 117.5(8) . . ?
C46 C45 U2 71.9(6) . . ?
C52 C45 C46 131.1(11) . . ?
C52 C45 Si3 111.3(8) . . ?
C52 C45 U2 72.8(6) . . ?
Si3 C45 U2 138.9(6) . . ?
C45 C46 H46 111.2 . . ?
C45 C46 U2 77.4(6) . . ?
C47 C46 C45 137.7(10) . . ?
C47 C46 H46 111.2 . . ?
C47 C46 U2 74.3(5) . . ?
U2 C46 H46 132.6 . . ?
C46 C47 H47 111.8 . . ?
C46 C47 C48 136.5(10) . . ?
C46 C47 U2 74.6(6) . . ?
C48 C47 H47 111.8 . . ?
C48 C47 U2 75.0(6) . . ?
U2 C47 H47 135.0 . . ?
C47 C48 C49 130.1(9) . . ?
C47 C48 Si4 115.9(7) . . ?
C47 C48 U2 73.6(6) . . ?
C49 C48 Si4 113.8(7) . . ?
C49 C48 U2 73.6(6) . . ?
Si4 C48 U2 137.7(4) . . ?
C48 C49 H49 111.6 . . ?
C48 C49 U2 74.9(6) . . ?
C50 C49 C48 136.8(10) . . ?
C50 C49 H49 111.6 . . ?
C50 C49 U2 74.9(6) . . ?
U2 C49 H49 135.0 . . ?
C49 C50 H50 112.5 . . ?
C49 C50 U2 74.1(6) . . ?
C51 C50 C49 135.1(10) . . ?
C51 C50 H50 112.5 . . ?
C51 C50 U2 75.5(6) . . ?
U2 C50 H50 133.3 . . ?
C50 C51 H51 112.1 . . ?
C50 C51 C52 135.8(10) . . ?
C50 C51 U2 74.2(6) . . ?
C52 C51 H51 112.1 . . ?
C52 C51 U2 74.6(6) . . ?
U2 C51 H51 135.8 . . ?
C45 C52 H52 111.6 . . ?
C45 C52 U2 77.1(6) . . ?
C51 C52 C45 136.8(11) . . ?
C51 C52 H52 111.6 . . ?
C51 C52 U2 75.0(6) . . ?
U2 C52 H52 131.0 . . ?
C54 C53 H53 107.7 . . ?
C54 C53 C55 108.2(11) . . ?
C54 C53 Si3 113.3(10) . . ?
C55 C53 H53 107.7 . . ?
C55 C53 Si3 112.2(12) . . ?
Si3 C53 H53 107.7 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 H56 104.2 . . ?
C57 C56 Si3 108.6(10) . . ?
C58 C56 H56 104.2 . . ?
C58 C56 C57 112.0(15) . . ?
C58 C56 Si3 121.7(15) . . ?
Si3 C56 H56 104.2 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 H59 107.2 . . ?
C60 C59 Si3 109.8(14) . . ?
C61 C59 H59 107.2 . . ?
C61 C59 C60 111.1(17) . . ?
C61 C59 Si3 114.0(13) . . ?
Si3 C59 H59 107.2 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C62 H62 107.6 . . ?
C63 C62 C64 111.1(8) . . ?
C63 C62 Si4 109.6(8) . . ?
C64 C62 H62 107.6 . . ?
C64 C62 Si4 112.9(7) . . ?
Si4 C62 H62 107.6 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 H65 106.4 . . ?
C66 C65 Si4 114.4(7) . . ?
C67 C65 H65 106.4 . . ?
C67 C65 C66 109.5(8) . . ?
C67 C65 Si4 113.3(7) . . ?
Si4 C65 H65 106.4 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C69 C68 H68 106.1 . . ?
C69 C68 C70 109.6(8) . . ?
C69 C68 Si4 114.0(7) . . ?
C70 C68 H68 106.1 . . ?
C70 C68 Si4 114.3(6) . . ?
Si4 C68 H68 106.1 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C1 N1 C2 125.7(8) . . ?
C1 N1 C5 124.7(8) . . ?
C2 N1 C5 109.5(8) . . ?
C10 N2 C11 123.8(10) . . ?
C10 N2 C14 124.9(10) . . ?
C11 N2 C14 110.3(10) . . ?
U2 O1 U1 139.4(3) . . ?
C1 O2 U2 138.5(5) . . ?
C1 O3 U1 136.7(5) . . ?
C10 O4 U2 139.8(7) . . ?
C10 O5 U1 137.9(7) . . ?
C27 Si1 C19 112.7(5) . . ?
C30 Si1 C19 109.7(6) . . ?
C30 Si1 C27 113.6(7) . . ?
C33 Si1 C19 108.2(6) . . ?
C33 Si1 C27 105.8(7) . . ?
C33 Si1 C30 106.4(7) . . ?
C22 Si2 C39 102.3(6) . . ?
C36 Si2 C22 109.1(6) . . ?
C36 Si2 C39 104.9(7) . . ?
C42 Si2 C22 109.3(8) . . ?
C42 Si2 C36 120.2(9) . . ?
C42 Si2 C39 109.6(10) . . ?
C45 Si3 C59 102.8(7) . . ?
C53 Si3 C45 111.9(6) . . ?
C53 Si3 C56 110.9(7) . . ?
C53 Si3 C59 118.0(8) . . ?
C56 Si3 C45 106.7(7) . . ?
C56 Si3 C59 105.6(8) . . ?
C48 Si4 C65 109.7(4) . . ?
C62 Si4 C48 108.1(4) . . ?
C62 Si4 C65 105.8(4) . . ?
C62 Si4 C68 108.7(5) . . ?
C68 Si4 C48 109.2(4) . . ?
C68 Si4 C65 115.1(4) . . ?
C19 U1 C22 81.2(3) . . ?
C19 U1 U2 118.1(2) . . ?
C20 U1 C19 30.5(3) . . ?
C20 U1 C21 31.3(3) . . ?
C20 U1 C22 58.9(3) . . ?
C20 U1 C23 78.3(3) . . ?
C20 U1 C24 86.0(3) . . ?
C20 U1 C25 78.3(3) . . ?
C20 U1 C26 57.7(3) . . ?
C20 U1 U2 135.0(3) . . ?
C21 U1 C19 59.8(3) . . ?
C21 U1 C22 30.7(3) . . ?
C21 U1 C23 57.9(3) . . ?
C21 U1 C26 80.3(3) . . ?
C21 U1 U2 152.5(3) . . ?
C22 U1 U2 159.3(2) . . ?
C23 U1 C19 88.4(3) . . ?
C23 U1 C22 30.3(3) . . ?
C23 U1 U2 146.4(2) . . ?
C24 U1 C19 80.1(3) . . ?
C24 U1 C21 78.9(3) . . ?
C24 U1 C22 58.3(3) . . ?
C24 U1 C23 30.6(3) . . ?
C24 U1 C26 59.4(4) . . ?
C24 U1 U2 128.7(2) . . ?
C25 U1 C19 59.1(3) . . ?
C25 U1 C21 87.7(3) . . ?
C25 U1 C22 79.9(3) . . ?
C25 U1 C23 58.7(3) . . ?
C25 U1 C24 30.7(3) . . ?
C25 U1 C26 31.5(3) . . ?
C25 U1 U2 115.6(2) . . ?
C26 U1 C19 30.7(3) . . ?
C26 U1 C22 89.1(3) . . ?
C26 U1 C23 80.5(3) . . ?
C26 U1 U2 111.3(2) . . ?
O1 U1 C19 100.0(3) . . ?
O1 U1 C20 122.8(3) . . ?
O1 U1 C21 151.2(3) . . ?
O1 U1 C22 178.0(3) . . ?
O1 U1 C23 147.9(3) . . ?
O1 U1 C24 120.2(3) . . ?
O1 U1 C25 99.4(3) . . ?
O1 U1 C26 91.2(3) . . ?
O1 U1 O3 83.2(2) . . ?
O1 U1 O5 82.7(3) . . ?
O1 U1 U2 20.22(17) . . ?
O3 U1 C19 160.4(3) . . ?
O3 U1 C20 153.8(3) . . ?
O3 U1 C21 123.0(3) . . ?
O3 U1 C22 95.1(3) . . ?
O3 U1 C23 79.3(3) . . ?
O3 U1 C24 81.6(3) . . ?
O3 U1 C25 101.3(3) . . ?
O3 U1 C26 130.8(3) . . ?
O3 U1 O5 88.4(2) . . ?
O3 U1 U2 69.19(14) . . ?
O5 U1 C19 111.1(3) . . ?
O5 U1 C20 92.5(3) . . ?
O5 U1 C21 86.1(3) . . ?
O5 U1 C22 98.4(3) . . ?
O5 U1 C23 123.2(3) . . ?
O5 U1 C24 153.3(3) . . ?
O5 U1 C25 170.2(3) . . ?
O5 U1 C26 139.4(3) . . ?
O5 U1 U2 68.71(18) . . ?
C45 U2 U1 132.2(3) . . ?
C46 U2 C45 30.7(3) . . ?
C46 U2 C48 59.9(3) . . ?
C46 U2 C50 87.2(3) . . ?
C46 U2 C51 78.4(3) . . ?
C46 U2 C52 57.9(3) . . ?
C46 U2 U1 118.8(2) . . ?
C47 U2 C45 59.2(3) . . ?
C47 U2 C46 31.1(3) . . ?
C47 U2 C48 31.5(3) . . ?
C47 U2 C49 59.2(3) . . ?
C47 U2 C50 79.9(3) . . ?
C47 U2 C51 87.3(3) . . ?
C47 U2 C52 79.5(3) . . ?
C47 U2 U1 112.6(2) . . ?
C48 U2 C45 81.5(3) . . ?
C48 U2 C51 80.7(3) . . ?
C48 U2 C52 89.3(3) . . ?
C48 U2 U1 115.9(2) . . ?
C49 U2 C45 88.1(3) . . ?
C49 U2 C46 79.9(3) . . ?
C49 U2 C48 31.5(3) . . ?
C49 U2 C50 31.0(3) . . ?
C49 U2 C51 58.4(3) . . ?
C49 U2 C52 79.6(3) . . ?
C49 U2 U1 130.72(19) . . ?
C50 U2 C45 79.2(3) . . ?
C50 U2 C48 59.9(3) . . ?
C50 U2 C51 30.3(3) . . ?
C50 U2 C52 58.3(3) . . ?
C50 U2 U1 148.6(2) . . ?
C51 U2 C45 57.8(3) . . ?
C51 U2 U1 160.1(2) . . ?
C52 U2 C45 30.2(3) . . ?
C52 U2 C51 30.5(3) . . ?
C52 U2 U1 149.6(3) . . ?
O1 U2 C45 120.2(3) . . ?
O1 U2 C46 100.2(3) . . ?
O1 U2 C47 92.4(3) . . ?
O1 U2 C48 100.1(3) . . ?
O1 U2 C49 123.1(3) . . ?
O1 U2 C50 151.6(3) . . ?
O1 U2 C51 177.8(3) . . ?
O1 U2 C52 147.4(3) . . ?
O1 U2 O2 84.7(2) . . ?
O1 U2 O4 83.9(3) . . ?
O1 U2 U1 20.42(18) . . ?
O2 U2 C45 153.0(3) . . ?
O2 U2 C46 165.3(3) . . ?
O2 U2 C47 135.8(3) . . ?
O2 U2 C48 105.7(3) . . ?
O2 U2 C49 85.9(3) . . ?
O2 U2 C50 82.2(2) . . ?
O2 U2 C51 97.0(3) . . ?
O2 U2 C52 122.9(3) . . ?
O2 U2 U1 68.70(14) . . ?
O4 U2 C45 94.8(3) . . ?
O4 U2 C46 117.6(3) . . ?
O4 U2 C47 147.2(3) . . ?
O4 U2 C48 175.5(2) . . ?
O4 U2 C49 146.4(3) . . ?
O4 U2 C50 117.0(3) . . ?
O4 U2 C51 95.2(3) . . ?
O4 U2 C52 86.2(3) . . ?
O4 U2 O2 76.5(2) . . ?
O4 U2 U1 68.56(17) . . ?

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
C2 C3 C4 C5 1.8(13) . . . . ?
C2 C3 C4 C8 -175.7(12) . . . . ?
C3 C2 N1 C1 179.3(9) . . . . ?
C3 C2 N1 C5 0.1(11) . . . . ?
C3 C4 C5 C9 -173.1(10) . . . . ?
C3 C4 C5 N1 -1.7(12) . . . . ?
C4 C5 N1 C1 -178.2(9) . . . . ?
C4 C5 N1 C2 1.0(11) . . . . ?
C6 C2 C3 C4 -175.2(12) . . . . ?
C6 C2 C3 C7 4.9(19) . . . . ?
C6 C2 N1 C1 -6.1(16) . . . . ?
C6 C2 N1 C5 174.6(10) . . . . ?
C7 C3 C4 C5 -178.2(10) . . . . ?
C7 C3 C4 C8 4.2(19) . . . . ?
C8 C4 C5 C9 4(2) . . . . ?
C8 C4 C5 N1 175.8(12) . . . . ?
C9 C5 N1 C1 -6.2(15) . . . . ?
C9 C5 N1 C2 173.0(10) . . . . ?
C11 C12 C13 C14 0(2) . . . . ?
C11 C12 C13 C17 -174.7(18) . . . . ?
C12 C11 N2 C10 -165.9(10) . . . . ?
C12 C11 N2 C14 2.9(14) . . . . ?
C12 C13 C14 C18 176.4(18) . . . . ?
C12 C13 C14 N2 1(2) . . . . ?
C13 C14 N2 C10 166.1(12) . . . . ?
C13 C14 N2 C11 -2.6(16) . . . . ?
C15 C11 C12 C13 171.4(13) . . . . ?
C15 C11 C12 C16 -3(2) . . . . ?
C15 C11 N2 C10 20.6(17) . . . . ?
C15 C11 N2 C14 -170.6(12) . . . . ?
C16 C12 C13 C14 174.8(15) . . . . ?
C16 C12 C13 C17 0(3) . . . . ?
C17 C13 C14 C18 -8(3) . . . . ?
C17 C13 C14 N2 176.6(17) . . . . ?
C18 C14 N2 C10 -10(2) . . . . ?
C18 C14 N2 C11 -178.2(14) . . . . ?
C19 C20 C21 C22 7(2) . . . . ?
C19 C20 C21 U1 -44.8(14) . . . . ?
C20 C19 C26 C25 -0.3(19) . . . . ?
C20 C19 C26 U1 49.1(10) . . . . ?
C20 C21 C22 C23 -4(2) . . . . ?
C20 C21 C22 Si2 179.6(10) . . . . ?
C20 C21 C22 U1 -51.0(12) . . . . ?
C21 C22 C23 C24 2(2) . . . . ?
C21 C22 C23 U1 -46.7(11) . . . . ?
C22 C23 C24 C25 -2(2) . . . . ?
C22 C23 C24 U1 -49.4(12) . . . . ?
C23 C24 C25 C26 0(2) . . . . ?
C23 C24 C25 U1 -48.0(11) . . . . ?
C24 C25 C26 C19 2(2) . . . . ?
C24 C25 C26 U1 -48.0(11) . . . . ?
C26 C19 C20 C21 -5(2) . . . . ?
C26 C19 C20 U1 -49.2(10) . . . . ?
C28 C27 Si1 C19 62.9(13) . . . . ?
C28 C27 Si1 C30 -62.7(13) . . . . ?
C28 C27 Si1 C33 -179.0(11) . . . . ?
C29 C27 Si1 C19 -163.0(13) . . . . ?
C29 C27 Si1 C30 71.4(15) . . . . ?
C29 C27 Si1 C33 -44.9(15) . . . . ?
C31 C30 Si1 C19 163.9(11) . . . . ?
C31 C30 Si1 C27 -69.0(13) . . . . ?
C31 C30 Si1 C33 47.0(13) . . . . ?
C32 C30 Si1 C19 -66.0(13) . . . . ?
C32 C30 Si1 C27 61.1(13) . . . . ?
C32 C30 Si1 C33 177.1(12) . . . . ?
C34 C33 Si1 C19 -61.7(10) . . . . ?
C34 C33 Si1 C27 177.3(10) . . . . ?
C34 C33 Si1 C30 56.1(11) . . . . ?
C35 C33 Si1 C19 59.0(13) . . . . ?
C35 C33 Si1 C27 -62.0(13) . . . . ?
C35 C33 Si1 C30 176.9(12) . . . . ?
C37 C36 Si2 C22 38.4(15) . . . . ?
C37 C36 Si2 C39 147.4(14) . . . . ?
C37 C36 Si2 C42 -88.8(16) . . . . ?
C38 C36 Si2 C22 166.5(11) . . . . ?
C38 C36 Si2 C39 -84.5(13) . . . . ?
C38 C36 Si2 C42 39.3(16) . . . . ?
C43 C42 Si2 C22 154.5(13) . . . . ?
C43 C42 Si2 C36 -78.4(17) . . . . ?
C43 C42 Si2 C39 43.1(17) . . . . ?
C44 C42 Si2 C22 -73(2) . . . . ?
C44 C42 Si2 C36 54(2) . . . . ?
C44 C42 Si2 C39 175.9(17) . . . . ?
C45 C46 C47 C48 -3(2) . . . . ?
C45 C46 C47 U2 -49.8(13) . . . . ?
C46 C45 C52 C51 -5(2) . . . . ?
C46 C45 C52 U2 45.3(12) . . . . ?
C46 C45 Si3 C53 -1.5(11) . . . . ?
C46 C45 Si3 C56 -123.0(9) . . . . ?
C46 C45 Si3 C59 126.1(10) . . . . ?
C46 C47 C48 C49 4(2) . . . . ?
C46 C47 C48 Si4 177.4(10) . . . . ?
C46 C47 C48 U2 -47.0(12) . . . . ?
C47 C48 C49 C50 -3.7(19) . . . . ?
C47 C48 C49 U2 -50.7(10) . . . . ?
C48 C49 C50 C51 2(2) . . . . ?
C48 C49 C50 U2 -47.1(11) . . . . ?
C49 C50 C51 C52 -2(2) . . . . ?
C49 C50 C51 U2 -48.8(11) . . . . ?
C50 C51 C52 C45 5(2) . . . . ?
C50 C51 C52 U2 -46.4(12) . . . . ?
C52 C45 C46 C47 3(2) . . . . ?
C52 C45 C46 U2 -45.6(12) . . . . ?
C52 C45 Si3 C53 -179.9(9) . . . . ?
C52 C45 Si3 C56 58.6(10) . . . . ?
C52 C45 Si3 C59 -52.3(10) . . . . ?
C54 C53 Si3 C45 -167.4(11) . . . . ?
C54 C53 Si3 C56 -48.3(14) . . . . ?
C54 C53 Si3 C59 73.7(14) . . . . ?
C55 C53 Si3 C45 69.8(11) . . . . ?
C55 C53 Si3 C56 -171.1(10) . . . . ?
C55 C53 Si3 C59 -49.2(12) . . . . ?
C57 C56 Si3 C45 76.3(12) . . . . ?
C57 C56 Si3 C53 -45.8(13) . . . . ?
C57 C56 Si3 C59 -174.8(11) . . . . ?
C58 C56 Si3 C45 -151.4(13) . . . . ?
C58 C56 Si3 C53 86.5(15) . . . . ?
C58 C56 Si3 C59 -42.4(16) . . . . ?
C63 C62 Si4 C48 60.2(8) . . . . ?
C63 C62 Si4 C65 -57.3(8) . . . . ?
C63 C62 Si4 C68 178.6(7) . . . . ?
C64 C62 Si4 C48 -64.4(9) . . . . ?
C64 C62 Si4 C65 178.2(8) . . . . ?
C64 C62 Si4 C68 54.1(9) . . . . ?
C69 C68 Si4 C48 173.5(7) . . . . ?
C69 C68 Si4 C62 55.8(8) . . . . ?
C69 C68 Si4 C65 -62.6(8) . . . . ?
C70 C68 Si4 C48 -59.3(8) . . . . ?
C70 C68 Si4 C62 -177.1(7) . . . . ?
C70 C68 Si4 C65 64.5(8) . . . . ?
N1 C1 O2 U2 -179.4(6) . . . . ?
N1 C1 O3 U1 -161.6(6) . . . . ?
N1 C2 C3 C4 -1.2(12) . . . . ?
N1 C2 C3 C7 178.9(9) . . . . ?
N2 C10 O4 U2 166.9(6) . . . . ?
N2 C10 O5 U1 179.2(7) . . . . ?
N2 C11 C12 C13 -1.9(16) . . . . ?
N2 C11 C12 C16 -176.3(13) . . . . ?
O2 C1 N1 C2 -28.2(14) . . . . ?
O2 C1 N1 C5 150.9(9) . . . . ?
O2 C1 O3 U1 17.6(15) . . . . ?
O3 C1 N1 C2 151.0(9) . . . . ?
O3 C1 N1 C5 -29.9(13) . . . . ?
O3 C1 O2 U2 1.4(16) . . . . ?
O4 C10 N2 C11 7.1(15) . . . . ?
O4 C10 N2 C14 -160.2(11) . . . . ?
O4 C10 O5 U1 -0.7(18) . . . . ?
O5 C10 N2 C11 -172.9(10) . . . . ?
O5 C10 N2 C14 19.9(17) . . . . ?
O5 C10 O4 U2 -13.2(17) . . . . ?
Si1 C19 C20 C21 179.8(12) . . . . ?
Si1 C19 C20 U1 135.5(6) . . . . ?
Si1 C19 C26 C25 175.2(9) . . . . ?
Si1 C19 C26 U1 -135.5(6) . . . . ?
Si2 C22 C23 C24 178.4(10) . . . . ?
Si2 C22 C23 U1 129.7(6) . . . . ?
Si3 C45 C46 C47 -174.8(11) . . . . ?
Si3 C45 C46 U2 136.3(7) . . . . ?
Si3 C45 C52 C51 172.7(11) . . . . ?
Si3 C45 C52 U2 -136.5(6) . . . . ?
Si4 C48 C49 C50 -177.4(9) . . . . ?
Si4 C48 C49 U2 135.5(6) . . . . ?
U1 C19 C20 C21 44.4(14) . . . . ?
U1 C19 C26 C25 -49.3(11) . . . . ?
U1 C20 C21 C22 51.8(12) . . . . ?
U1 C21 C22 C23 46.8(11) . . . . ?
U1 C21 C22 Si2 -129.5(6) . . . . ?
U1 C22 C23 C24 48.7(12) . . . . ?
U1 C23 C24 C25 47.9(11) . . . . ?
U1 C24 C25 C26 48.0(11) . . . . ?
U1 C25 C26 C19 50.0(11) . . . . ?
U2 C45 C46 C47 48.9(13) . . . . ?
U2 C45 C52 C51 -50.7(13) . . . . ?
U2 C45 Si3 C53 92.2(9) . . . . ?
U2 C45 Si3 C56 -29.3(10) . . . . ?
U2 C45 Si3 C59 -140.2(9) . . . . ?
U2 C46 C47 C48 47.1(12) . . . . ?
U2 C47 C48 C49 50.7(10) . . . . ?
U2 C47 C48 Si4 -135.6(6) . . . . ?
U2 C48 C49 C50 47.1(11) . . . . ?
U2 C49 C50 C51 49.2(11) . . . . ?
U2 C50 C51 C52 46.5(13) . . . . ?
U2 C51 C52 C45 51.4(13) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.500 0.000 635.6 10.2 ?
2 0.333 0.888 0.450 7.2 0.5 ?
3 0.667 0.113 0.550 7.2 0.0 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Heat-sensitive, Oxygen-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 1051784'
_audit_update_record             
;
2015-04-16 deposited with the CCDC.
2015-04-22 downloaded from the CCDC.
;

_audit_creation_date             2015-02-27T14:00:38-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 5
;
_chemical_formula_moiety         'C100  H200  Si4  P2  U2'
_chemical_formula_sum            'C70 H120 O5 P2 Si4 U2'
_chemical_formula_weight         1692.01

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
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                   22.3131(4)
_cell_length_b                   15.0442(3)
_cell_length_c                   22.7699(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.8260(10)
_cell_angle_gamma                90
_cell_volume                     7589.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0
_cell_measurement_wavelength     1.54184

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3400
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.6407
_exptl_absorpt_correction_T_max  0.7062

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_ub_11      -0.384504E-1
_diffrn_orient_matrix_ub_12      -0.218263E-1
_diffrn_orient_matrix_ub_13      0.134421E-1
_diffrn_orient_matrix_ub_21      -0.115797E-1
_diffrn_orient_matrix_ub_22      0.625364E-1
_diffrn_orient_matrix_ub_23      0.83787E-2
_diffrn_orient_matrix_ub_31      -0.206105E-1
_diffrn_orient_matrix_ub_32      0.55834E-2
_diffrn_orient_matrix_ub_33      -0.412977E-1
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.0778
_diffrn_reflns_av_unetI/netI     0.0861
_diffrn_reflns_number            68512
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.439
_diffrn_reflns_theta_max         27.492
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.988
_reflns_number_total             17201
_reflns_number_gt                11799
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_reflns_reduction_process 
;
        Scaled and merged with Sortav
        R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
        R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#


_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0106P)²+28.6623P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         17201
_refine_ls_number_parameters     780
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_ref         0.0816
_refine_ls_wR_factor_gt          0.0717
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.232
_refine_diff_density_min         -0.83
_refine_diff_density_rms         0.147

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.29182(2) 0.32602(2) 0.21132(2) 0.02462(6) Uani 1 d . .
U2 U 0.21909(2) 0.56383(2) 0.19216(2) 0.02397(6) Uani 1 d . .
P1 P 0.08932(7) 0.32423(10) 0.08980(7) 0.0305(4) Uani 1 d . .
P2 P 0.37877(7) 0.51650(11) 0.05827(8) 0.0361(4) Uani 1 d . .
Si1 Si 0.18503(7) 0.21655(10) 0.33836(8) 0.0295(4) Uani 1 d . .
Si2 Si 0.37123(7) 0.11581(10) 0.11875(8) 0.0295(4) Uani 1 d . .
Si3 Si 0.33340(7) 0.71431(11) 0.31643(8) 0.0282(4) Uani 1 d . .
Si4 Si 0.11770(7) 0.74095(10) 0.06577(8) 0.0294(4) Uani 1 d . .
O1 O 0.26079(15) 0.4517(2) 0.23357(16) 0.0236(9) Uani 1 d . .
O2 O 0.20438(16) 0.3270(2) 0.14300(18) 0.0316(10) Uani 1 d . .
O3 O 0.15550(16) 0.4565(2) 0.14115(18) 0.0304(10) Uani 1 d . .
O4 O 0.33965(17) 0.4097(2) 0.14070(19) 0.0333(10) Uani 1 d . .
O5 O 0.28511(17) 0.5340(2) 0.12191(18) 0.0322(10) Uani 1 d . .
C1 C 0.1579(3) 0.3742(4) 0.1309(3) 0.0284(14) Uani 1 d . .
C2 C 0.0291(2) 0.3496(4) 0.1335(3) 0.0301(14) Uani 1 d . .
C3 C 0.0065(3) 0.2729(4) 0.1519(3) 0.0411(17) Uani 1 d . .
C4 C 0.0409(3) 0.1930(4) 0.1389(3) 0.0434(18) Uani 1 d . .
C5 C 0.0896(3) 0.2087(4) 0.1119(3) 0.0415(18) Uani 1 d . .
C6 C 0.0055(3) 0.4409(4) 0.1424(3) 0.0420(17) Uani 1 d . .
H6A H 0.0395 0.4818 0.1521 0.063 Uiso 1 calc . .
H6B H -0.0196 0.4401 0.1748 0.063 Uiso 1 calc . .
H6C H -0.0186 0.4608 0.106 0.063 Uiso 1 calc . .
C7 C -0.0500(3) 0.2669(5) 0.1820(3) 0.062(2) Uani 1 d . .
H7A H -0.0781 0.2249 0.1605 0.093 Uiso 1 calc . .
H7B H -0.0689 0.3256 0.1823 0.093 Uiso 1 calc . .
H7C H -0.0396 0.2462 0.2227 0.093 Uiso 1 calc . .
C8 C 0.0198(4) 0.1006(5) 0.1540(4) 0.071(3) Uani 1 d . .
H8A H 0.013 0.0988 0.1958 0.106 Uiso 1 calc . .
H8B H 0.0507 0.0569 0.147 0.106 Uiso 1 calc . .
H8C H -0.0179 0.0866 0.1291 0.106 Uiso 1 calc . .
C9 C 0.1345(3) 0.1442(4) 0.0920(4) 0.064(2) Uani 1 d . .
H9A H 0.1737 0.1736 0.0924 0.097 Uiso 1 calc . .
H9B H 0.1205 0.1239 0.0518 0.097 Uiso 1 calc . .
H9C H 0.1385 0.0931 0.1189 0.097 Uiso 1 calc . .
C10 C 0.3301(2) 0.4834(4) 0.1149(3) 0.0264(13) Uani 1 d . .
C11 C 0.3885(3) 0.6348(4) 0.0674(3) 0.0312(14) Uani 1 d . .
C12 C 0.4474(3) 0.6522(4) 0.0825(3) 0.0334(15) Uani 1 d . .
C13 C 0.4859(3) 0.5725(4) 0.0947(3) 0.0410(17) Uani 1 d . .
C14 C 0.4558(3) 0.4951(4) 0.0897(3) 0.0436(18) Uani 1 d . .
C15 C 0.3383(3) 0.7007(4) 0.0564(3) 0.0474(18) Uani 1 d . .
H15A H 0.3095 0.6805 0.0232 0.071 Uiso 1 calc . .
H15B H 0.3547 0.7586 0.0469 0.071 Uiso 1 calc . .
H15C H 0.3177 0.7061 0.092 0.071 Uiso 1 calc . .
C16 C 0.4739(3) 0.7442(4) 0.0889(3) 0.0502(19) Uani 1 d . .
H16A H 0.5049 0.751 0.0621 0.075 Uiso 1 calc . .
H16B H 0.4922 0.7532 0.1298 0.075 Uiso 1 calc . .
H16C H 0.442 0.7883 0.0791 0.075 Uiso 1 calc . .
C17 C 0.5534(3) 0.5815(5) 0.1109(4) 0.067(2) Uani 1 d . .
H17A H 0.5616 0.6181 0.1465 0.101 Uiso 1 calc . .
H17B H 0.5711 0.6096 0.0782 0.101 Uiso 1 calc . .
H17C H 0.5712 0.5224 0.1184 0.101 Uiso 1 calc . .
C18 C 0.4810(3) 0.4030(5) 0.0980(4) 0.078(3) Uani 1 d . .
H18A H 0.4588 0.3703 0.1257 0.117 Uiso 1 calc . .
H18B H 0.5238 0.4063 0.1139 0.117 Uiso 1 calc . .
H18C H 0.4771 0.3721 0.0598 0.117 Uiso 1 calc . .
C19 C 0.3476(2) 0.1688(3) 0.1881(3) 0.0267(13) Uani 1 d . .
C20 C 0.2890(2) 0.1484(3) 0.2011(3) 0.0259(13) Uani 1 d . .
H20 H 0.2702 0.1076 0.1729 0.031 Uiso 1 d . .
C21 C 0.2503(2) 0.1706(3) 0.2436(3) 0.0272(13) Uani 1 d . .
H21 H 0.2118 0.1434 0.2355 0.033 Uiso 1 d . .
C22 C 0.2540(3) 0.2234(4) 0.2958(3) 0.0281(14) Uani 1 d . .
C23 C 0.3017(2) 0.2775(4) 0.3236(3) 0.0294(14) Uani 1 d . .
H23 H 0.2908 0.3048 0.3584 0.035 Uiso 1 d . .
C24 C 0.3604(3) 0.3006(4) 0.3125(3) 0.0322(15) Uani 1 d . .
H24 H 0.3796 0.3395 0.3417 0.039 Uiso 1 d . .
C25 C 0.3978(2) 0.2798(4) 0.2689(3) 0.0296(15) Uani 1 d . .
H25 H 0.4359 0.3087 0.2756 0.036 Uiso 1 d . .
C26 C 0.3921(2) 0.2265(3) 0.2174(3) 0.0264(13) Uani 1 d . .
H26 H 0.4268 0.2297 0.1971 0.032 Uiso 1 d . .
C27 C 0.4499(3) 0.0691(4) 0.1375(3) 0.0405(17) Uani 1 d . .
H27 H 0.4777 0.1215 0.1395 0.049 Uiso 1 calc . .
C28 C 0.4707(3) 0.0070(5) 0.0895(4) 0.065(2) Uani 1 d . .
H28A H 0.4659 0.0375 0.0512 0.097 Uiso 1 calc . .
H28B H 0.4461 -0.0472 0.0868 0.097 Uiso 1 calc . .
H28C H 0.5132 -0.0088 0.1001 0.097 Uiso 1 calc . .
C29 C 0.4612(3) 0.0242(4) 0.1982(3) 0.054(2) Uani 1 d . .
H29A H 0.4539 0.0669 0.229 0.08 Uiso 1 calc . .
H29B H 0.5031 0.0036 0.2049 0.08 Uiso 1 calc . .
H29C H 0.4339 -0.0266 0.1994 0.08 Uiso 1 calc . .
C30 C 0.3150(3) 0.0266(4) 0.0901(3) 0.0336(15) Uani 1 d . .
H30 H 0.274 0.0534 0.0899 0.04 Uiso 1 calc . .
C31 C 0.3200(3) -0.0034(5) 0.0263(3) 0.0490(19) Uani 1 d . .
H31A H 0.3144 0.048 -0.0003 0.074 Uiso 1 calc . .
H31B H 0.2888 -0.0478 0.0143 0.074 Uiso 1 calc . .
H31C H 0.3599 -0.0294 0.0241 0.074 Uiso 1 calc . .
C32 C 0.3172(3) -0.0544(4) 0.1314(3) 0.0486(19) Uani 1 d . .
H32A H 0.311 -0.035 0.1714 0.073 Uiso 1 calc . .
H32B H 0.3566 -0.0835 0.1326 0.073 Uiso 1 calc . .
H32C H 0.2854 -0.0965 0.1167 0.073 Uiso 1 calc . .
C33 C 0.3710(3) 0.2101(4) 0.0634(3) 0.0435(17) Uani 1 d . .
H33 H 0.3903 0.2615 0.0862 0.052 Uiso 1 calc . .
C34 C 0.4073(4) 0.1978(5) 0.0106(4) 0.070(2) Uani 1 d . .
H34A H 0.4499 0.1881 0.0252 0.106 Uiso 1 calc . .
H34B H 0.4034 0.2512 -0.0142 0.106 Uiso 1 calc . .
H34C H 0.3917 0.1463 -0.0127 0.106 Uiso 1 calc . .
C35 C 0.3072(3) 0.2395(5) 0.0427(3) 0.060(2) Uani 1 d . .
H35A H 0.2848 0.2462 0.0769 0.09 Uiso 1 calc . .
H35B H 0.2874 0.1949 0.0157 0.09 Uiso 1 calc . .
H35C H 0.3081 0.2966 0.022 0.09 Uiso 1 calc . .
C36 C 0.2164(3) 0.1777(4) 0.4147(3) 0.0385(16) Uani 1 d . .
H36 H 0.2431 0.2269 0.4318 0.046 Uiso 1 calc . .
C37 C 0.2575(3) 0.0953(4) 0.4151(3) 0.0498(19) Uani 1 d . .
H37A H 0.2865 0.1037 0.3865 0.075 Uiso 1 calc . .
H37B H 0.2328 0.0426 0.4043 0.075 Uiso 1 calc . .
H37C H 0.2792 0.0872 0.4547 0.075 Uiso 1 calc . .
C38 C 0.1689(3) 0.1650(5) 0.4577(3) 0.058(2) Uani 1 d . .
H38A H 0.1444 0.219 0.4583 0.087 Uiso 1 calc . .
H38B H 0.1892 0.1534 0.4975 0.087 Uiso 1 calc . .
H38C H 0.1428 0.1146 0.4447 0.087 Uiso 1 calc . .
C39 C 0.1257(3) 0.1390(4) 0.2996(3) 0.0356(15) Uani 1 d . .
H39 H 0.1204 0.1567 0.2569 0.043 Uiso 1 calc . .
C40 C 0.1437(3) 0.0395(4) 0.3013(3) 0.0447(18) Uani 1 d . .
H40A H 0.1847 0.0332 0.2905 0.067 Uiso 1 calc . .
H40B H 0.1154 0.0062 0.2733 0.067 Uiso 1 calc . .
H40C H 0.1422 0.0162 0.3413 0.067 Uiso 1 calc . .
C41 C 0.0639(3) 0.1497(4) 0.3217(3) 0.0479(19) Uani 1 d . .
H41A H 0.0498 0.2109 0.315 0.072 Uiso 1 calc . .
H41B H 0.0674 0.1362 0.364 0.072 Uiso 1 calc . .
H41C H 0.0351 0.1087 0.3001 0.072 Uiso 1 calc . .
C42 C 0.1457(3) 0.3270(4) 0.3464(3) 0.0343(15) Uani 1 d . .
H42 H 0.1106 0.3141 0.3686 0.041 Uiso 1 calc . .
C43 C 0.1189(3) 0.3648(4) 0.2862(3) 0.0405(17) Uani 1 d . .
H43A H 0.0941 0.3193 0.2642 0.061 Uiso 1 calc . .
H43B H 0.1517 0.3825 0.2636 0.061 Uiso 1 calc . .
H43C H 0.0939 0.4167 0.2925 0.061 Uiso 1 calc . .
C44 C 0.1830(3) 0.3995(4) 0.3818(3) 0.0484(19) Uani 1 d . .
H44A H 0.1997 0.3756 0.4203 0.073 Uiso 1 calc . .
H44B H 0.157 0.4505 0.3876 0.073 Uiso 1 calc . .
H44C H 0.2161 0.4185 0.3599 0.073 Uiso 1 calc . .
C45 C 0.2596(2) 0.6913(3) 0.2694(3) 0.0271(13) Uani 1 d . .
C46 C 0.2561(2) 0.7304(3) 0.2119(3) 0.0260(14) Uani 1 d . .
H46 H 0.2924 0.7608 0.2065 0.031 Uiso 1 d . .
C47 C 0.2132(2) 0.7356(3) 0.1609(3) 0.0257(13) Uani 1 d . .
H47 H 0.228 0.7693 0.1304 0.031 Uiso 1 d . .
C48 C 0.1537(2) 0.7046(3) 0.1424(3) 0.0251(13) Uani 1 d . .
C49 C 0.1149(2) 0.6524(3) 0.1728(3) 0.0276(14) Uani 1 d . .
H49 H 0.0784 0.6395 0.1483 0.033 Uiso 1 d . .
C50 C 0.1158(2) 0.6142(4) 0.2287(3) 0.0289(14) Uani 1 d . .
H50 H 0.0791 0.5846 0.2336 0.035 Uiso 1 d . .
C51 C 0.1573(2) 0.6095(4) 0.2797(3) 0.0287(14) Uani 1 d . .
H51 H 0.142 0.5775 0.3106 0.034 Uiso 1 d . .
C52 C 0.2164(2) 0.6406(3) 0.2960(3) 0.0275(14) Uani 1 d . .
H52 H 0.2316 0.6232 0.335 0.033 Uiso 1 d . .
C53 C 0.3286(3) 0.8322(4) 0.3456(3) 0.0391(16) Uani 1 d . .
H53 H 0.3683 0.8459 0.3691 0.047 Uiso 1 calc . .
C54 C 0.2803(4) 0.8373(4) 0.3880(3) 0.059(2) Uani 1 d . .
H54A H 0.2876 0.7906 0.418 0.089 Uiso 1 calc . .
H54B H 0.2403 0.829 0.3657 0.089 Uiso 1 calc . .
H54C H 0.2821 0.8956 0.4073 0.089 Uiso 1 calc . .
C55 C 0.3168(3) 0.9051(4) 0.2987(3) 0.053(2) Uani 1 d . .
H55A H 0.349 0.9045 0.2729 0.08 Uiso 1 calc . .
H55B H 0.316 0.9631 0.3182 0.08 Uiso 1 calc . .
H55C H 0.2779 0.8943 0.2751 0.08 Uiso 1 calc . .
C56 C 0.4010(3) 0.6934(4) 0.2739(3) 0.0398(17) Uani 1 d . .
H56 H 0.4335 0.6707 0.3042 0.048 Uiso 1 calc . .
C57 C 0.4284(3) 0.7736(5) 0.2469(3) 0.053(2) Uani 1 d . .
H57A H 0.4411 0.8171 0.278 0.079 Uiso 1 calc . .
H57B H 0.3984 0.8007 0.2173 0.079 Uiso 1 calc . .
H57C H 0.4635 0.7549 0.2278 0.079 Uiso 1 calc . .
C58 C 0.3906(3) 0.6189(4) 0.2283(3) 0.0481(19) Uani 1 d . .
H58A H 0.37 0.5692 0.2452 0.072 Uiso 1 calc . .
H58B H 0.4296 0.5987 0.2174 0.072 Uiso 1 calc . .
H58C H 0.3657 0.641 0.193 0.072 Uiso 1 calc . .
C59 C 0.3453(3) 0.6382(4) 0.3832(3) 0.0315(15) Uani 1 d . .
H59 H 0.3085 0.6424 0.4041 0.038 Uiso 1 calc . .
C60 C 0.3994(3) 0.6692(4) 0.4267(3) 0.0392(16) Uani 1 d . .
H60A H 0.3922 0.73 0.4397 0.059 Uiso 1 calc . .
H60B H 0.4361 0.6677 0.4071 0.059 Uiso 1 calc . .
H60C H 0.4042 0.6295 0.4611 0.059 Uiso 1 calc . .
C61 C 0.3535(3) 0.5392(4) 0.3670(3) 0.0424(17) Uani 1 d . .
H61A H 0.3185 0.5194 0.3402 0.064 Uiso 1 calc . .
H61B H 0.357 0.5031 0.4031 0.064 Uiso 1 calc . .
H61C H 0.3902 0.5326 0.3476 0.064 Uiso 1 calc . .
C62 C 0.1652(3) 0.8293(4) 0.0333(3) 0.0334(15) Uani 1 d . .
H62 H 0.2081 0.8091 0.0413 0.04 Uiso 1 calc . .
C63 C 0.1621(3) 0.9189(4) 0.0634(3) 0.0464(18) Uani 1 d . .
H63A H 0.1712 0.9114 0.1063 0.07 Uiso 1 calc . .
H63B H 0.1214 0.9437 0.0543 0.07 Uiso 1 calc . .
H63C H 0.1916 0.9594 0.0492 0.07 Uiso 1 calc . .
C64 C 0.1517(3) 0.8402(5) -0.0347(3) 0.053(2) Uani 1 d . .
H64A H 0.1568 0.7829 -0.054 0.079 Uiso 1 calc . .
H64B H 0.1796 0.8837 -0.0485 0.079 Uiso 1 calc . .
H64C H 0.1101 0.861 -0.0448 0.079 Uiso 1 calc . .
C65 C 0.0404(3) 0.7848(4) 0.0781(3) 0.0381(16) Uani 1 d . .
H65 H 0.0162 0.7312 0.0861 0.046 Uiso 1 calc . .
C66 C 0.0388(3) 0.8449(4) 0.1319(3) 0.0487(19) Uani 1 d . .
H66A H 0.0559 0.8131 0.1676 0.073 Uiso 1 calc . .
H66B H -0.003 0.8616 0.1356 0.073 Uiso 1 calc . .
H66C H 0.0626 0.8986 0.1271 0.073 Uiso 1 calc . .
C67 C 0.0061(3) 0.8284(5) 0.0227(3) 0.061(2) Uani 1 d . .
H67A H 0.0072 0.7889 -0.0114 0.092 Uiso 1 calc . .
H67B H 0.0253 0.8851 0.015 0.092 Uiso 1 calc . .
H67C H -0.0359 0.839 0.0294 0.092 Uiso 1 calc . .
C68 C 0.1079(3) 0.6465(4) 0.0104(3) 0.0423(18) Uani 1 d . .
H68 H 0.091 0.6733 -0.0282 0.051 Uiso 1 calc . .
C69 C 0.1688(3) 0.6059(5) 0.0008(3) 0.055(2) Uani 1 d . .
H69A H 0.1956 0.6527 -0.0108 0.083 Uiso 1 calc . .
H69B H 0.1628 0.561 -0.0305 0.083 Uiso 1 calc . .
H69C H 0.1869 0.578 0.0376 0.083 Uiso 1 calc . .
C70 C 0.0640(3) 0.5746(4) 0.0241(3) 0.054(2) Uani 1 d . .
H70A H 0.025 0.6017 0.0294 0.081 Uiso 1 calc . .
H70B H 0.08 0.5437 0.0606 0.081 Uiso 1 calc . .
H70C H 0.0586 0.532 -0.0086 0.081 Uiso 1 calc . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 2.096(3) . ?
U1 O2 2.346(4) . ?
U1 O4 2.391(4) . ?
U1 C24 2.638(6) . ?
U1 C23 2.643(6) . ?
U1 C21 2.651(5) . ?
U1 C25 2.657(5) . ?
U1 C22 2.680(6) . ?
U1 C26 2.682(5) . ?
U1 C20 2.683(5) . ?
U1 C19 2.753(5) . ?
U1 U2 3.9313(3) . ?
U2 O1 2.096(3) . ?
U2 O5 2.343(4) . ?
U2 O3 2.362(3) . ?
U2 C52 2.638(6) . ?
U2 C51 2.645(6) . ?
U2 C50 2.652(5) . ?
U2 C46 2.660(5) . ?
U2 C49 2.671(5) . ?
U2 C47 2.680(5) . ?
U2 C45 2.684(5) . ?
U2 C48 2.741(5) . ?
P1 C2 1.806(6) . ?
P1 C5 1.810(6) . ?
P1 C1 1.855(6) . ?
P2 C11 1.802(6) . ?
P2 C14 1.811(6) . ?
P2 C10 1.850(6) . ?
Si1 C36 1.889(6) . ?
Si1 C42 1.898(6) . ?
Si1 C39 1.901(6) . ?
Si1 C22 1.916(6) . ?
Si2 C27 1.892(6) . ?
Si2 C33 1.898(7) . ?
Si2 C30 1.899(6) . ?
Si2 C19 1.899(6) . ?
Si3 C45 1.887(6) . ?
Si3 C59 1.897(6) . ?
Si3 C53 1.902(6) . ?
Si3 C56 1.912(7) . ?
Si4 C68 1.895(6) . ?
Si4 C65 1.899(6) . ?
Si4 C62 1.904(6) . ?
Si4 C48 1.911(6) . ?
O2 C1 1.260(6) . ?
O3 C1 1.262(6) . ?
O4 C10 1.260(6) . ?
O5 C10 1.286(6) . ?
C2 C3 1.347(8) . ?
C2 C6 1.492(8) . ?
C3 C4 1.475(9) . ?
C3 C7 1.506(9) . ?
C4 C5 1.331(9) . ?
C4 C8 1.520(9) . ?
C5 C9 1.502(9) . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C11 C12 1.345(8) . ?
C11 C15 1.494(8) . ?
C12 C13 1.482(8) . ?
C12 C16 1.506(8) . ?
C13 C14 1.343(8) . ?
C13 C17 1.512(8) . ?
C14 C18 1.500(9) . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 C20 1.408(7) . ?
C19 C26 1.425(7) . ?
C20 C21 1.413(8) . ?
C20 H20 0.9498 . ?
C21 C22 1.423(8) . ?
C21 H21 0.9499 . ?
C22 C23 1.426(8) . ?
C23 C24 1.408(8) . ?
C23 H23 0.9499 . ?
C24 C25 1.405(8) . ?
C24 H24 0.9498 . ?
C25 C26 1.413(8) . ?
C25 H25 0.9499 . ?
C26 H26 0.9497 . ?
C27 C29 1.531(9) . ?
C27 C28 1.552(9) . ?
C27 H27 1 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 C31 1.538(8) . ?
C30 C32 1.538(8) . ?
C30 H30 1 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 C35 1.512(9) . ?
C33 C34 1.537(10) . ?
C33 H33 1 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C36 C38 1.537(9) . ?
C36 C37 1.541(8) . ?
C36 H36 1 . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C39 C41 1.531(8) . ?
C39 C40 1.548(8) . ?
C39 H39 1 . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C41 H41A 0.98 . ?
C41 H41B 0.98 . ?
C41 H41C 0.98 . ?
C42 C43 1.536(8) . ?
C42 C44 1.541(8) . ?
C42 H42 1 . ?
C43 H43A 0.98 . ?
C43 H43B 0.98 . ?
C43 H43C 0.98 . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
C45 C52 1.419(8) . ?
C45 C46 1.429(8) . ?
C46 C47 1.417(7) . ?
C46 H46 0.95 . ?
C47 C48 1.424(7) . ?
C47 H47 0.9501 . ?
C48 C49 1.410(8) . ?
C49 C50 1.395(8) . ?
C49 H49 0.95 . ?
C50 C51 1.396(8) . ?
C50 H50 0.9501 . ?
C51 C52 1.408(7) . ?
C51 H51 0.9502 . ?
C52 H52 0.95 . ?
C53 C55 1.529(9) . ?
C53 C54 1.533(9) . ?
C53 H53 1 . ?
C54 H54A 0.98 . ?
C54 H54B 0.98 . ?
C54 H54C 0.98 . ?
C55 H55A 0.98 . ?
C55 H55B 0.98 . ?
C55 H55C 0.98 . ?
C56 C57 1.516(9) . ?
C56 C58 1.527(9) . ?
C56 H56 1 . ?
C57 H57A 0.98 . ?
C57 H57B 0.98 . ?
C57 H57C 0.98 . ?
C58 H58A 0.98 . ?
C58 H58B 0.98 . ?
C58 H58C 0.98 . ?
C59 C60 1.540(7) . ?
C59 C61 1.550(8) . ?
C59 H59 1 . ?
C60 H60A 0.98 . ?
C60 H60B 0.98 . ?
C60 H60C 0.98 . ?
C61 H61A 0.98 . ?
C61 H61B 0.98 . ?
C61 H61C 0.98 . ?
C62 C63 1.519(8) . ?
C62 C64 1.551(8) . ?
C62 H62 1 . ?
C63 H63A 0.98 . ?
C63 H63B 0.98 . ?
C63 H63C 0.98 . ?
C64 H64A 0.98 . ?
C64 H64B 0.98 . ?
C64 H64C 0.98 . ?
C65 C66 1.527(9) . ?
C65 C67 1.541(8) . ?
C65 H65 1 . ?
C66 H66A 0.98 . ?
C66 H66B 0.98 . ?
C66 H66C 0.98 . ?
C67 H67A 0.98 . ?
C67 H67B 0.98 . ?
C67 H67C 0.98 . ?
C68 C70 1.517(9) . ?
C68 C69 1.528(9) . ?
C68 H68 1 . ?
C69 H69A 0.98 . ?
C69 H69B 0.98 . ?
C69 H69C 0.98 . ?
C70 H70A 0.98 . ?
C70 H70B 0.98 . ?
C70 H70C 0.98 . ?

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 83.21(13) . . ?
O1 U1 O4 82.77(13) . . ?
O2 U1 O4 87.31(14) . . ?
O1 U1 C24 95.40(15) . . ?
O2 U1 C24 158.50(17) . . ?
O4 U1 C24 113.87(17) . . ?
O1 U1 C23 90.41(16) . . ?
O2 U1 C23 127.60(16) . . ?
O4 U1 C23 143.47(16) . . ?
C24 U1 C23 30.92(17) . . ?
O1 U1 C21 126.29(16) . . ?
O2 U1 C21 84.22(15) . . ?
O4 U1 C21 148.19(16) . . ?
C24 U1 C21 79.35(17) . . ?
C23 U1 C21 58.63(17) . . ?
O1 U1 C25 114.63(15) . . ?
O2 U1 C25 161.86(15) . . ?
O4 U1 C25 91.58(16) . . ?
C24 U1 C25 30.76(18) . . ?
C23 U1 C25 58.89(18) . . ?
C21 U1 C25 87.26(17) . . ?
O1 U1 C22 101.81(16) . . ?
O2 U1 C22 99.89(15) . . ?
O4 U1 C22 171.82(14) . . ?
C24 U1 C22 59.27(18) . . ?
C23 U1 C22 31.07(16) . . ?
C21 U1 C22 30.96(17) . . ?
C25 U1 C22 80.36(18) . . ?
O1 U1 C26 142.03(14) . . ?
O2 U1 C26 131.39(15) . . ?
O4 U1 C26 83.84(15) . . ?
C24 U1 C26 58.63(18) . . ?
C23 U1 C26 79.78(18) . . ?
C21 U1 C26 79.07(17) . . ?
C25 U1 C26 30.70(16) . . ?
C22 U1 C26 88.46(17) . . ?
O1 U1 C20 156.13(16) . . ?
O2 U1 C20 86.58(14) . . ?
O4 U1 C20 118.31(16) . . ?
C24 U1 C20 86.32(17) . . ?
C23 U1 C20 78.86(17) . . ?
C21 U1 C20 30.70(17) . . ?
C25 U1 C20 78.01(16) . . ?
C22 U1 C20 58.82(18) . . ?
C26 U1 C20 57.26(16) . . ?
O1 U1 C19 172.38(14) . . ?
O2 U1 C19 103.75(14) . . ?
O4 U1 C19 94.33(15) . . ?
C24 U1 C19 79.29(17) . . ?
C23 U1 C19 87.75(17) . . ?
C21 U1 C19 58.43(17) . . ?
C25 U1 C19 58.26(16) . . ?
C22 U1 C19 80.27(17) . . ?
C26 U1 C19 30.36(15) . . ?
C20 U1 C19 29.98(16) . . ?
O1 U1 U2 20.31(10) . . ?
O2 U1 U2 67.71(9) . . ?
O4 U1 U2 69.97(9) . . ?
C24 U1 U2 114.72(12) . . ?
C23 U1 U2 110.15(12) . . ?
C21 U1 U2 132.85(12) . . ?
C25 U1 U2 128.63(12) . . ?
C22 U1 U2 116.28(12) . . ?
C26 U1 U2 147.62(11) . . ?
C20 U1 U2 153.12(11) . . ?
C19 U1 U2 161.93(12) . . ?
O1 U2 O5 82.62(14) . . ?
O1 U2 O3 83.07(12) . . ?
O5 U2 O3 85.59(13) . . ?
O1 U2 C52 90.32(15) . . ?
O5 U2 C52 141.13(15) . . ?
O3 U2 C52 131.59(16) . . ?
O1 U2 C51 96.51(16) . . ?
O5 U2 C51 172.03(15) . . ?
O3 U2 C51 102.20(15) . . ?
C52 U2 C51 30.92(16) . . ?
O1 U2 C50 116.39(16) . . ?
O5 U2 C50 155.41(16) . . ?
O3 U2 C50 81.74(15) . . ?
C52 U2 C50 58.69(17) . . ?
C51 U2 C50 30.56(17) . . ?
O1 U2 C46 124.75(14) . . ?
O5 U2 C46 95.03(16) . . ?
O3 U2 C46 152.09(14) . . ?
C52 U2 C46 58.38(18) . . ?
C51 U2 C46 78.91(17) . . ?
C50 U2 C46 86.67(17) . . ?
O1 U2 C49 143.81(16) . . ?
O5 U2 C49 126.06(16) . . ?
O3 U2 C49 78.46(14) . . ?
C52 U2 C49 79.47(17) . . ?
C51 U2 C49 58.19(18) . . ?
C50 U2 C49 30.39(17) . . ?
C46 U2 C49 78.74(16) . . ?
O1 U2 C47 154.29(15) . . ?
O5 U2 C47 91.06(16) . . ?
O3 U2 C47 121.42(14) . . ?
C52 U2 C47 79.04(17) . . ?
C51 U2 C47 86.34(17) . . ?
C50 U2 C47 77.93(18) . . ?
C46 U2 C47 30.77(16) . . ?
C49 U2 C47 57.36(16) . . ?
O1 U2 C45 100.57(15) . . ?
O5 U2 C45 113.19(16) . . ?
O3 U2 C45 161.13(16) . . ?
C52 U2 C45 30.92(17) . . ?
C51 U2 C45 59.11(17) . . ?
C50 U2 C45 80.08(17) . . ?
C46 U2 C45 31.01(17) . . ?
C49 U2 C45 88.31(16) . . ?
C47 U2 C45 59.14(17) . . ?
O1 U2 C48 173.99(15) . . ?
O5 U2 C48 102.28(16) . . ?
O3 U2 C48 93.77(14) . . ?
C52 U2 C48 87.97(17) . . ?
C51 U2 C48 79.12(17) . . ?
C50 U2 C48 57.94(17) . . ?
C46 U2 C48 58.76(15) . . ?
C49 U2 C48 30.18(16) . . ?
C47 U2 C48 30.44(15) . . ?
C45 U2 C48 80.81(16) . . ?
O1 U2 U1 20.31(10) . . ?
O5 U2 U1 67.47(9) . . ?
O3 U2 U1 69.40(8) . . ?
C52 U2 U1 110.62(12) . . ?
C51 U2 U1 113.45(12) . . ?
C50 U2 U1 125.99(12) . . ?
C46 U2 U1 136.27(11) . . ?
C49 U2 U1 144.31(11) . . ?
C47 U2 U1 156.03(12) . . ?
C45 U2 U1 118.35(11) . . ?
C48 U2 U1 160.37(11) . . ?
C2 P1 C5 91.6(3) . . ?
C2 P1 C1 105.1(3) . . ?
C5 P1 C1 105.9(3) . . ?
C11 P2 C14 92.0(3) . . ?
C11 P2 C10 105.0(3) . . ?
C14 P2 C10 106.5(3) . . ?
C36 Si1 C42 107.9(3) . . ?
C36 Si1 C39 113.5(3) . . ?
C42 Si1 C39 106.1(3) . . ?
C36 Si1 C22 104.5(3) . . ?
C42 Si1 C22 114.2(3) . . ?
C39 Si1 C22 110.8(3) . . ?
C27 Si2 C33 110.9(3) . . ?
C27 Si2 C30 111.9(3) . . ?
C33 Si2 C30 110.5(3) . . ?
C27 Si2 C19 108.0(3) . . ?
C33 Si2 C19 105.1(3) . . ?
C30 Si2 C19 110.2(3) . . ?
C45 Si3 C59 112.0(3) . . ?
C45 Si3 C53 106.8(3) . . ?
C59 Si3 C53 107.0(3) . . ?
C45 Si3 C56 111.7(3) . . ?
C59 Si3 C56 105.2(3) . . ?
C53 Si3 C56 114.2(3) . . ?
C68 Si4 C65 108.9(3) . . ?
C68 Si4 C62 106.9(3) . . ?
C65 Si4 C62 111.9(3) . . ?
C68 Si4 C48 113.3(3) . . ?
C65 Si4 C48 104.8(3) . . ?
C62 Si4 C48 111.2(2) . . ?
U1 O1 U2 139.38(19) . . ?
C1 O2 U1 138.3(4) . . ?
C1 O3 U2 136.5(3) . . ?
C10 O4 U1 135.4(4) . . ?
C10 O5 U2 139.6(4) . . ?
O2 C1 O3 124.3(5) . . ?
O2 C1 P1 119.4(4) . . ?
O3 C1 P1 116.1(4) . . ?
C3 C2 C6 126.6(6) . . ?
C3 C2 P1 108.7(5) . . ?
C6 C2 P1 124.5(5) . . ?
C2 C3 C4 114.4(6) . . ?
C2 C3 C7 123.9(6) . . ?
C4 C3 C7 121.7(6) . . ?
C5 C4 C3 114.9(6) . . ?
C5 C4 C8 124.0(7) . . ?
C3 C4 C8 121.1(7) . . ?
C4 C5 C9 129.4(6) . . ?
C4 C5 P1 108.9(5) . . ?
C9 C5 P1 121.1(6) . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O4 C10 O5 123.7(5) . . ?
O4 C10 P2 118.8(4) . . ?
O5 C10 P2 117.3(4) . . ?
C12 C11 C15 127.2(5) . . ?
C12 C11 P2 108.8(4) . . ?
C15 C11 P2 123.9(4) . . ?
C11 C12 C13 114.8(5) . . ?
C11 C12 C16 124.4(6) . . ?
C13 C12 C16 120.8(5) . . ?
C14 C13 C12 114.3(5) . . ?
C14 C13 C17 124.9(6) . . ?
C12 C13 C17 120.8(6) . . ?
C13 C14 C18 127.9(6) . . ?
C13 C14 P2 108.8(5) . . ?
C18 C14 P2 122.6(5) . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C26 130.3(6) . . ?
C20 C19 Si2 116.1(4) . . ?
C26 C19 Si2 113.5(4) . . ?
C20 C19 U1 72.3(3) . . ?
C26 C19 U1 72.1(3) . . ?
Si2 C19 U1 134.2(3) . . ?
C19 C20 C21 138.7(5) . . ?
C19 C20 U1 77.8(3) . . ?
C21 C20 U1 73.4(3) . . ?
C19 C20 H20 110.2 . . ?
C21 C20 H20 111.1 . . ?
U1 C20 H20 134.9 . . ?
C20 C21 C22 136.4(5) . . ?
C20 C21 U1 75.9(3) . . ?
C22 C21 U1 75.6(3) . . ?
C20 C21 H21 112.2 . . ?
C22 C21 H21 111.4 . . ?
U1 C21 H21 131.6 . . ?
C21 C22 C23 130.9(6) . . ?
C21 C22 Si1 114.9(4) . . ?
C23 C22 Si1 114.1(4) . . ?
C21 C22 U1 73.4(3) . . ?
C23 C22 U1 73.0(3) . . ?
Si1 C22 U1 137.2(3) . . ?
C24 C23 C22 136.2(6) . . ?
C24 C23 U1 74.3(4) . . ?
C22 C23 U1 75.9(3) . . ?
C24 C23 H23 112.3 . . ?
C22 C23 H23 111.5 . . ?
U1 C23 H23 133.5 . . ?
C25 C24 C23 135.7(6) . . ?
C25 C24 U1 75.3(3) . . ?
C23 C24 U1 74.7(3) . . ?
C25 C24 H24 112.2 . . ?
C23 C24 H24 112.1 . . ?
U1 C24 H24 133.5 . . ?
C24 C25 C26 135.2(5) . . ?
C24 C25 U1 73.9(3) . . ?
C26 C25 U1 75.7(3) . . ?
C24 C25 H25 112.3 . . ?
C26 C25 H25 112.5 . . ?
U1 C25 H25 133.3 . . ?
C25 C26 C19 136.3(6) . . ?
C25 C26 U1 73.6(3) . . ?
C19 C26 U1 77.6(3) . . ?
C25 C26 H26 112.3 . . ?
C19 C26 H26 111.4 . . ?
U1 C26 H26 132.1 . . ?
C29 C27 C28 109.8(6) . . ?
C29 C27 Si2 114.6(5) . . ?
C28 C27 Si2 114.3(5) . . ?
C29 C27 H27 105.8 . . ?
C28 C27 H27 105.8 . . ?
Si2 C27 H27 105.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C32 110.2(5) . . ?
C31 C30 Si2 114.4(4) . . ?
C32 C30 Si2 112.2(4) . . ?
C31 C30 H30 106.5 . . ?
C32 C30 H30 106.5 . . ?
Si2 C30 H30 106.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 C33 C34 110.8(6) . . ?
C35 C33 Si2 110.7(5) . . ?
C34 C33 Si2 118.0(5) . . ?
C35 C33 H33 105.4 . . ?
C34 C33 H33 105.4 . . ?
Si2 C33 H33 105.4 . . ?
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 . . ?
C38 C36 C37 110.6(5) . . ?
C38 C36 Si1 114.6(4) . . ?
C37 C36 Si1 114.1(5) . . ?
C38 C36 H36 105.5 . . ?
C37 C36 H36 105.5 . . ?
Si1 C36 H36 105.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C41 C39 C40 109.5(5) . . ?
C41 C39 Si1 112.8(4) . . ?
C40 C39 Si1 114.7(4) . . ?
C41 C39 H39 106.5 . . ?
C40 C39 H39 106.5 . . ?
Si1 C39 H39 106.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C44 109.4(5) . . ?
C43 C42 Si1 112.0(4) . . ?
C44 C42 Si1 116.3(4) . . ?
C43 C42 H42 106.2 . . ?
C44 C42 H42 106.2 . . ?
Si1 C42 H42 106.2 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C52 C45 C46 130.3(5) . . ?
C52 C45 Si3 116.6(4) . . ?
C46 C45 Si3 113.2(4) . . ?
C52 C45 U2 72.7(3) . . ?
C46 C45 U2 73.5(3) . . ?
Si3 C45 U2 134.9(3) . . ?
C47 C46 C45 137.0(5) . . ?
C47 C46 U2 75.4(3) . . ?
C45 C46 U2 75.4(3) . . ?
C47 C46 H46 111.7 . . ?
C45 C46 H46 111.3 . . ?
U2 C46 H46 133.2 . . ?
C46 C47 C48 137.8(6) . . ?
C46 C47 U2 73.8(3) . . ?
C48 C47 U2 77.2(3) . . ?
C46 C47 H47 111.6 . . ?
C48 C47 H47 110.6 . . ?
U2 C47 H47 134.2 . . ?
C49 C48 C47 129.9(5) . . ?
C49 C48 Si4 113.1(4) . . ?
C47 C48 Si4 116.9(4) . . ?
C49 C48 U2 72.2(3) . . ?
C47 C48 U2 72.4(3) . . ?
Si4 C48 U2 138.1(3) . . ?
C50 C49 C48 137.3(5) . . ?
C50 C49 U2 74.1(3) . . ?
C48 C49 U2 77.7(3) . . ?
C50 C49 H49 111.7 . . ?
C48 C49 H49 111 . . ?
U2 C49 H49 131.5 . . ?
C49 C50 C51 135.7(5) . . ?
C49 C50 U2 75.6(3) . . ?
C51 C50 U2 74.5(3) . . ?
C49 C50 H50 112.3 . . ?
C51 C50 H50 112 . . ?
U2 C50 H50 134.1 . . ?
C50 C51 C52 135.2(6) . . ?
C50 C51 U2 75.0(3) . . ?
C52 C51 U2 74.3(3) . . ?
C50 C51 H51 112.5 . . ?
C52 C51 H51 112.4 . . ?
U2 C51 H51 133.9 . . ?
C51 C52 C45 136.8(6) . . ?
C51 C52 U2 74.8(3) . . ?
C45 C52 U2 76.3(3) . . ?
C51 C52 H52 112 . . ?
C45 C52 H52 111.3 . . ?
U2 C52 H52 132.4 . . ?
C55 C53 C54 109.1(6) . . ?
C55 C53 Si3 115.9(5) . . ?
C54 C53 Si3 109.8(4) . . ?
C55 C53 H53 107.2 . . ?
C54 C53 H53 107.2 . . ?
Si3 C53 H53 107.2 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 C58 110.1(6) . . ?
C57 C56 Si3 117.1(5) . . ?
C58 C56 Si3 113.6(4) . . ?
C57 C56 H56 104.9 . . ?
C58 C56 H56 104.9 . . ?
Si3 C56 H56 104.9 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 C61 109.8(5) . . ?
C60 C59 Si3 111.0(4) . . ?
C61 C59 Si3 113.5(4) . . ?
C60 C59 H59 107.4 . . ?
C61 C59 H59 107.4 . . ?
Si3 C59 H59 107.4 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C62 C64 110.1(5) . . ?
C63 C62 Si4 112.7(5) . . ?
C64 C62 Si4 114.3(4) . . ?
C63 C62 H62 106.4 . . ?
C64 C62 H62 106.4 . . ?
Si4 C62 H62 106.4 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 C67 110.4(5) . . ?
C66 C65 Si4 115.6(4) . . ?
C67 C65 Si4 113.4(5) . . ?
C66 C65 H65 105.5 . . ?
C67 C65 H65 105.5 . . ?
Si4 C65 H65 105.5 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C70 C68 C69 110.6(5) . . ?
C70 C68 Si4 115.1(5) . . ?
C69 C68 Si4 111.1(4) . . ?
C70 C68 H68 106.5 . . ?
C69 C68 H68 106.5 . . ?
Si4 C68 H68 106.5 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 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
U1 O2 C1 O3 27.5(10) . . . . ?
U1 O2 C1 P1 -157.8(3) . . . . ?
U2 O3 C1 O2 -8.3(10) . . . . ?
U2 O3 C1 P1 176.8(3) . . . . ?
C2 P1 C1 O2 128.0(5) . . . . ?
C5 P1 C1 O2 31.9(6) . . . . ?
C2 P1 C1 O3 -56.8(5) . . . . ?
C5 P1 C1 O3 -152.9(5) . . . . ?
C5 P1 C2 C3 -10.7(5) . . . . ?
C1 P1 C2 C3 -117.6(4) . . . . ?
C5 P1 C2 C6 174.3(5) . . . . ?
C1 P1 C2 C6 67.4(5) . . . . ?
C6 C2 C3 C4 -177.5(6) . . . . ?
P1 C2 C3 C4 7.6(7) . . . . ?
C6 C2 C3 C7 4.0(10) . . . . ?
P1 C2 C3 C7 -170.9(5) . . . . ?
C2 C3 C4 C5 1.1(9) . . . . ?
C7 C3 C4 C5 179.7(6) . . . . ?
C2 C3 C4 C8 -177.0(6) . . . . ?
C7 C3 C4 C8 1.5(10) . . . . ?
C3 C4 C5 C9 -179.7(6) . . . . ?
C8 C4 C5 C9 -1.6(12) . . . . ?
C3 C4 C5 P1 -9.3(7) . . . . ?
C8 C4 C5 P1 168.8(5) . . . . ?
C2 P1 C5 C4 11.4(5) . . . . ?
C1 P1 C5 C4 117.5(5) . . . . ?
C2 P1 C5 C9 -177.2(5) . . . . ?
C1 P1 C5 C9 -71.1(6) . . . . ?
U1 O4 C10 O5 -1.9(9) . . . . ?
U1 O4 C10 P2 -175.7(2) . . . . ?
U2 O5 C10 O4 25.3(9) . . . . ?
U2 O5 C10 P2 -160.8(3) . . . . ?
C11 P2 C10 O4 -143.3(4) . . . . ?
C14 P2 C10 O4 -46.6(5) . . . . ?
C11 P2 C10 O5 42.5(5) . . . . ?
C14 P2 C10 O5 139.2(4) . . . . ?
C14 P2 C11 C12 10.1(5) . . . . ?
C10 P2 C11 C12 117.8(5) . . . . ?
C14 P2 C11 C15 -172.6(6) . . . . ?
C10 P2 C11 C15 -64.9(6) . . . . ?
C15 C11 C12 C13 175.6(6) . . . . ?
P2 C11 C12 C13 -7.2(7) . . . . ?
C15 C11 C12 C16 -2.6(11) . . . . ?
P2 C11 C12 C16 174.6(5) . . . . ?
C11 C12 C13 C14 -1.0(9) . . . . ?
C16 C12 C13 C14 177.2(7) . . . . ?
C11 C12 C13 C17 178.5(6) . . . . ?
C16 C12 C13 C17 -3.2(10) . . . . ?
C12 C13 C14 C18 178.9(8) . . . . ?
C17 C13 C14 C18 -0.7(13) . . . . ?
C12 C13 C14 P2 8.7(8) . . . . ?
C17 C13 C14 P2 -170.9(6) . . . . ?
C11 P2 C14 C13 -10.7(6) . . . . ?
C10 P2 C14 C13 -117.0(5) . . . . ?
C11 P2 C14 C18 178.5(7) . . . . ?
C10 P2 C14 C18 72.2(7) . . . . ?
C27 Si2 C19 C20 -134.1(4) . . . . ?
C33 Si2 C19 C20 107.4(4) . . . . ?
C30 Si2 C19 C20 -11.6(5) . . . . ?
C27 Si2 C19 C26 48.3(5) . . . . ?
C33 Si2 C19 C26 -70.1(4) . . . . ?
C30 Si2 C19 C26 170.8(4) . . . . ?
C27 Si2 C19 U1 135.7(3) . . . . ?
C33 Si2 C19 U1 17.3(4) . . . . ?
C30 Si2 C19 U1 -101.8(4) . . . . ?
C26 C19 C20 C21 -0.5(11) . . . . ?
Si2 C19 C20 C21 -177.5(6) . . . . ?
U1 C19 C20 C21 -46.4(7) . . . . ?
C26 C19 C20 U1 45.9(6) . . . . ?
Si2 C19 C20 U1 -131.1(3) . . . . ?
C19 C20 C21 C22 -3.0(12) . . . . ?
U1 C20 C21 C22 -50.6(6) . . . . ?
C19 C20 C21 U1 47.6(7) . . . . ?
C20 C21 C22 C23 2.1(11) . . . . ?
U1 C21 C22 C23 -48.6(6) . . . . ?
C20 C21 C22 Si1 -174.4(5) . . . . ?
U1 C21 C22 Si1 134.9(3) . . . . ?
C20 C21 C22 U1 50.6(6) . . . . ?
C21 C22 C23 C24 0.3(11) . . . . ?
Si1 C22 C23 C24 176.9(6) . . . . ?
U1 C22 C23 C24 -48.4(7) . . . . ?
C21 C22 C23 U1 48.7(6) . . . . ?
Si1 C22 C23 U1 -134.8(3) . . . . ?
C22 C23 C24 C25 -0.2(12) . . . . ?
U1 C23 C24 C25 -49.1(7) . . . . ?
C22 C23 C24 U1 48.8(7) . . . . ?
C23 C24 C25 C26 -0.1(12) . . . . ?
U1 C24 C25 C26 -49.0(6) . . . . ?
C23 C24 C25 U1 48.9(7) . . . . ?
C24 C25 C26 C19 -2.4(11) . . . . ?
U1 C25 C26 C19 -50.8(6) . . . . ?
C24 C25 C26 U1 48.4(6) . . . . ?
C20 C19 C26 C25 3.6(11) . . . . ?
Si2 C19 C26 C25 -179.3(5) . . . . ?
U1 C19 C26 C25 49.6(6) . . . . ?
C20 C19 C26 U1 -46.0(6) . . . . ?
Si2 C19 C26 U1 131.1(3) . . . . ?
C33 Si2 C27 C29 154.7(4) . . . . ?
C30 Si2 C27 C29 -81.4(5) . . . . ?
C19 Si2 C27 C29 40.1(5) . . . . ?
C33 Si2 C27 C28 -77.3(6) . . . . ?
C30 Si2 C27 C28 46.6(6) . . . . ?
C19 Si2 C27 C28 168.1(5) . . . . ?
C27 Si2 C30 C31 -75.0(5) . . . . ?
C33 Si2 C30 C31 49.1(5) . . . . ?
C19 Si2 C30 C31 164.8(4) . . . . ?
C27 Si2 C30 C32 51.5(5) . . . . ?
C33 Si2 C30 C32 175.6(5) . . . . ?
C19 Si2 C30 C32 -68.7(5) . . . . ?
C27 Si2 C33 C35 172.9(5) . . . . ?
C30 Si2 C33 C35 48.3(6) . . . . ?
C19 Si2 C33 C35 -70.6(5) . . . . ?
C27 Si2 C33 C34 43.8(6) . . . . ?
C30 Si2 C33 C34 -80.9(6) . . . . ?
C19 Si2 C33 C34 160.3(5) . . . . ?
C42 Si1 C36 C38 59.3(5) . . . . ?
C39 Si1 C36 C38 -58.0(6) . . . . ?
C22 Si1 C36 C38 -178.8(5) . . . . ?
C42 Si1 C36 C37 -171.8(5) . . . . ?
C39 Si1 C36 C37 70.9(5) . . . . ?
C22 Si1 C36 C37 -49.9(5) . . . . ?
C36 Si1 C42 C43 179.5(4) . . . . ?
C39 Si1 C42 C43 -58.5(5) . . . . ?
C22 Si1 C42 C43 63.8(5) . . . . ?
C36 Si1 C42 C44 52.7(6) . . . . ?
C39 Si1 C42 C44 174.7(5) . . . . ?
C22 Si1 C42 C44 -63.0(6) . . . . ?
C59 Si3 C45 C52 16.4(5) . . . . ?
C53 Si3 C45 C52 -100.4(5) . . . . ?
C56 Si3 C45 C52 134.1(4) . . . . ?
C59 Si3 C45 C46 -164.9(4) . . . . ?
C53 Si3 C45 C46 78.4(5) . . . . ?
C56 Si3 C45 C46 -47.1(5) . . . . ?
C59 Si3 C45 U2 -75.3(5) . . . . ?
C53 Si3 C45 U2 167.9(4) . . . . ?
C56 Si3 C45 U2 42.4(5) . . . . ?
C52 C45 C46 C47 -0.4(11) . . . . ?
Si3 C45 C46 C47 -178.9(5) . . . . ?
U2 C45 C46 C47 48.7(7) . . . . ?
C52 C45 C46 U2 -49.0(6) . . . . ?
Si3 C45 C46 U2 132.4(3) . . . . ?
C45 C46 C47 C48 -0.4(12) . . . . ?
U2 C46 C47 C48 48.3(7) . . . . ?
C45 C46 C47 U2 -48.7(7) . . . . ?
C46 C47 C48 C49 -0.5(11) . . . . ?
U2 C47 C48 C49 46.8(6) . . . . ?
C46 C47 C48 Si4 177.0(5) . . . . ?
U2 C47 C48 Si4 -135.6(3) . . . . ?
C46 C47 C48 U2 -47.4(6) . . . . ?
C47 C48 C49 C50 2.4(11) . . . . ?
Si4 C48 C49 C50 -175.2(6) . . . . ?
U2 C48 C49 C50 49.3(7) . . . . ?
C47 C48 C49 U2 -46.9(6) . . . . ?
Si4 C48 C49 U2 135.4(3) . . . . ?
C48 C49 C50 C51 -1.7(12) . . . . ?
U2 C49 C50 C51 48.7(7) . . . . ?
C48 C49 C50 U2 -50.4(7) . . . . ?
C49 C50 C51 C52 -1.0(12) . . . . ?
U2 C50 C51 C52 48.0(6) . . . . ?
C49 C50 C51 U2 -49.0(7) . . . . ?
C50 C51 C52 C45 1.5(12) . . . . ?
U2 C51 C52 C45 49.8(7) . . . . ?
C50 C51 C52 U2 -48.3(7) . . . . ?
C46 C45 C52 C51 0.0(11) . . . . ?
Si3 C45 C52 C51 178.5(5) . . . . ?
U2 C45 C52 C51 -49.3(7) . . . . ?
C46 C45 C52 U2 49.3(6) . . . . ?
Si3 C45 C52 U2 -132.2(3) . . . . ?
C45 Si3 C59 C60 -169.5(4) . . . . ?
C53 Si3 C59 C60 -52.8(5) . . . . ?
C56 Si3 C59 C60 69.0(5) . . . . ?
C45 Si3 C59 C61 66.3(5) . . . . ?
C53 Si3 C59 C61 -177.0(4) . . . . ?
C56 Si3 C59 C61 -55.2(5) . . . . ?
C68 Si4 C65 C66 165.6(5) . . . . ?
C62 Si4 C65 C66 -76.5(5) . . . . ?
C48 Si4 C65 C66 44.1(5) . . . . ?
C68 Si4 C65 C67 -65.4(5) . . . . ?
C62 Si4 C65 C67 52.5(5) . . . . ?
C48 Si4 C65 C67 173.1(4) . . . . ?
C65 Si4 C68 C70 -50.9(5) . . . . ?
C62 Si4 C68 C70 -171.9(5) . . . . ?
C48 Si4 C68 C70 65.3(5) . . . . ?
C65 Si4 C68 C69 -177.5(5) . . . . ?
C62 Si4 C68 C69 61.5(5) . . . . ?
C48 Si4 C68 C69 -61.4(6) . . . . ?



# END of CIF
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
