# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_PR4115A
_database_code_depnum_ccdc_archive 'CCDC 1828732'
_audit_update_record             
;
2018-03-09 deposited with the CCDC.
2018-05-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C36 H58 O P Si U'
_chemical_formula_sum            'C36 H58 O P Si U'
_chemical_melting_point          ?

_exptl_crystal_description       Needle
_exptl_crystal_colour            Red
_diffrn_ambient_temperature      150(2)
_chemical_formula_weight         803.91

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_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'

_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.
;

_cell_length_a                   9.6794(5)
_cell_length_b                   20.3019(12)
_cell_length_c                   18.3009(11)
_cell_angle_alpha                90
_cell_angle_beta                 97.346(2)
_cell_angle_gamma                90
_cell_volume                     3566.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9866
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      28.3
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_F_000             1612
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    4.654
_shelx_estimated_absorpt_T_min   0.389
_shelx_estimated_absorpt_T_max   0.801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_process_details   
;
 Data were corrected for decay and absorption using the program SADABS 
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 Göttingen, Germany).
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IMuS microfocus Mo tube'

_diffrn_measurement_device_type  'Bruker VENTURE CMOS area detector'
_diffrn_measurement_method       'shutterless omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            74141
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.347
_diffrn_reflns_theta_max         28.368
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8893
_reflns_number_gt                7381
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'SMART (Bruker, 1998)'
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-III (Burnett & Johnson, 1996)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_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)+(0.0028P)²+8.3740P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8893
_refine_ls_number_parameters     377
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0282
_refine_ls_wR_factor_ref         0.0505
_refine_ls_wR_factor_gt          0.0465
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.44482(2) 0.21417(2) 0.64225(2) 0.01665(3) Uani 1 1 d . . . . .
P1 P 0.38364(9) 0.34241(4) 0.69873(5) 0.02421(18) Uani 1 1 d . . . . .
Si1 Si 0.40876(11) 0.37591(5) 0.81454(5) 0.0310(2) Uani 1 1 d . . . . .
O1 O 0.2684(2) 0.16970(11) 0.71924(13) 0.0270(5) Uani 1 1 d . . . . .
C1 C 0.3667(3) 0.26367(15) 0.50118(17) 0.0204(7) Uani 1 1 d . . . . .
C32 C 0.4244(5) 0.30125(19) 0.8762(2) 0.0445(10) Uani 1 1 d . . . . .
H32A H 0.3791 0.3101 0.9201 0.067 Uiso 1 1 calc R U . . .
H32B H 0.5231 0.2912 0.8910 0.067 Uiso 1 1 calc R U . . .
H32C H 0.3792 0.2636 0.8495 0.067 Uiso 1 1 calc R U . . .
C33 C 0.1471(4) 0.20447(18) 0.7405(2) 0.0347(8) Uani 1 1 d . . . . .
H33A H 0.0873 0.2211 0.6965 0.042 Uiso 1 1 calc R U . . .
H33B H 0.1767 0.2421 0.7732 0.042 Uiso 1 1 calc R U . . .
C34 C 0.0701(4) 0.1540(2) 0.7805(2) 0.0386(9) Uani 1 1 d . . . . .
H34A H -0.0313 0.1628 0.7739 0.046 Uiso 1 1 calc R U . . .
H34B H 0.1046 0.1534 0.8338 0.046 Uiso 1 1 calc R U . . .
C35 C 0.1024(4) 0.08994(19) 0.7441(2) 0.0387(9) Uani 1 1 d . . . . .
H35A H 0.0915 0.0518 0.7766 0.046 Uiso 1 1 calc R U . . .
H35B H 0.0420 0.0837 0.6967 0.046 Uiso 1 1 calc R U . . .
C36 C 0.2527(4) 0.09934(17) 0.7323(2) 0.0357(9) Uani 1 1 d . . . . .
H36A H 0.3158 0.0852 0.7764 0.043 Uiso 1 1 calc R U . . .
H36B H 0.2744 0.0735 0.6894 0.043 Uiso 1 1 calc R U . . .
C2 C 0.2399(3) 0.24490(15) 0.52634(16) 0.0174(6) Uani 1 1 d . . . . .
C3 C 0.2381(3) 0.17540(16) 0.53115(17) 0.0214(7) Uani 1 1 d . . . . .
C4 C 0.3624(3) 0.15103(16) 0.50804(18) 0.0240(7) Uani 1 1 d . . . . .
C5 C 0.4421(3) 0.20548(17) 0.48912(16) 0.0231(7) Uani 1 1 d . . . . .
C6 C 0.4097(4) 0.33176(17) 0.48079(19) 0.0284(8) Uani 1 1 d . . . . .
H6A H 0.3942 0.3368 0.4271 0.043 Uiso 1 1 calc R U . . .
H6B H 0.5087 0.3383 0.4984 0.043 Uiso 1 1 calc R U . . .
H6C H 0.3543 0.3645 0.5036 0.043 Uiso 1 1 calc R U . . .
C7 C 0.1216(3) 0.29022(17) 0.53720(17) 0.0242(7) Uani 1 1 d . . . . .
H7A H 0.1541 0.3360 0.5379 0.036 Uiso 1 1 calc R U . . .
H7B H 0.0875 0.2800 0.5841 0.036 Uiso 1 1 calc R U . . .
H7C H 0.0460 0.2843 0.4967 0.036 Uiso 1 1 calc R U . . .
C8 C 0.1174(4) 0.13396(18) 0.5484(2) 0.0314(8) Uani 1 1 d . . . . .
H8A H 0.0567 0.1240 0.5027 0.047 Uiso 1 1 calc R U . . .
H8B H 0.0645 0.1581 0.5819 0.047 Uiso 1 1 calc R U . . .
H8C H 0.1525 0.0928 0.5718 0.047 Uiso 1 1 calc R U . . .
C9 C 0.3911(4) 0.07872(17) 0.4957(2) 0.0394(10) Uani 1 1 d . . . . .
H9A H 0.4137 0.0567 0.5434 0.059 Uiso 1 1 calc R U . . .
H9B H 0.4698 0.0745 0.4672 0.059 Uiso 1 1 calc R U . . .
H9C H 0.3084 0.0582 0.4685 0.059 Uiso 1 1 calc R U . . .
C10 C 0.5676(4) 0.2044(2) 0.44836(19) 0.0362(9) Uani 1 1 d . . . . .
H10A H 0.6056 0.1596 0.4491 0.054 Uiso 1 1 calc R U . . .
H10B H 0.6385 0.2345 0.4722 0.054 Uiso 1 1 calc R U . . .
H10C H 0.5404 0.2182 0.3973 0.054 Uiso 1 1 calc R U . . .
C11 C 0.7296(3) 0.20987(17) 0.66491(19) 0.0278(7) Uani 1 1 d . . . . .
C12 C 0.6939(3) 0.14394(17) 0.64436(19) 0.0270(7) Uani 1 1 d . . . . .
C13 C 0.6320(3) 0.11526(17) 0.7026(2) 0.0291(8) Uani 1 1 d . . . . .
C14 C 0.6336(3) 0.16240(17) 0.76015(19) 0.0290(8) Uani 1 1 d . . . . .
C15 C 0.6948(3) 0.22062(17) 0.73670(19) 0.0283(7) Uani 1 1 d . . . . .
C16 C 0.7969(4) 0.25993(19) 0.6202(2) 0.0393(10) Uani 1 1 d . . . . .
H16A H 0.7287 0.2939 0.6027 0.059 Uiso 1 1 calc R U . . .
H16B H 0.8300 0.2382 0.5779 0.059 Uiso 1 1 calc R U . . .
H16C H 0.8758 0.2803 0.6509 0.059 Uiso 1 1 calc R U . . .
C17 C 0.7425(4) 0.10524(19) 0.5817(2) 0.0369(9) Uani 1 1 d . . . . .
H17A H 0.8220 0.0776 0.6008 0.055 Uiso 1 1 calc R U . . .
H17B H 0.7705 0.1358 0.5448 0.055 Uiso 1 1 calc R U . . .
H17C H 0.6664 0.0773 0.5590 0.055 Uiso 1 1 calc R U . . .
C18 C 0.5957(4) 0.04354(17) 0.7077(2) 0.0381(9) Uani 1 1 d . . . . .
H18A H 0.5420 0.0294 0.6613 0.057 Uiso 1 1 calc R U . . .
H18B H 0.5400 0.0370 0.7482 0.057 Uiso 1 1 calc R U . . .
H18C H 0.6814 0.0175 0.7168 0.057 Uiso 1 1 calc R U . . .
C19 C 0.5950(4) 0.1486(2) 0.8356(2) 0.0449(10) Uani 1 1 d . . . . .
H19A H 0.6422 0.1802 0.8709 0.067 Uiso 1 1 calc R U . . .
H19B H 0.6237 0.1037 0.8505 0.067 Uiso 1 1 calc R U . . .
H19C H 0.4940 0.1528 0.8348 0.067 Uiso 1 1 calc R U . . .
C20 C 0.7385(4) 0.28047(19) 0.7829(2) 0.0410(9) Uani 1 1 d . . . . .
H20A H 0.8400 0.2849 0.7879 0.061 Uiso 1 1 calc R U . . .
H20B H 0.7086 0.2755 0.8317 0.061 Uiso 1 1 calc R U . . .
H20C H 0.6951 0.3199 0.7589 0.061 Uiso 1 1 calc R U . . .
C21 C 0.3236(3) 0.41934(14) 0.64928(16) 0.0190(6) Uani 1 1 d . . . . .
C22 C 0.4190(3) 0.45965(15) 0.61770(17) 0.0222(7) Uani 1 1 d . . . . .
C23 C 0.3718(3) 0.51535(16) 0.57755(17) 0.0240(7) Uani 1 1 d . . . . .
H23 H 0.4371 0.5418 0.5563 0.029 Uiso 1 1 calc R U . . .
C24 C 0.2323(4) 0.53351(16) 0.56754(18) 0.0267(7) Uani 1 1 d . . . . .
C25 C 0.1394(3) 0.49408(15) 0.59963(17) 0.0235(7) Uani 1 1 d . . . . .
H25 H 0.0437 0.5059 0.5938 0.028 Uiso 1 1 calc R U . . .
C26 C 0.1819(3) 0.43772(15) 0.64018(17) 0.0230(7) Uani 1 1 d . . . . .
C27 C 0.5737(3) 0.44608(18) 0.6278(2) 0.0310(8) Uani 1 1 d . . . . .
H27A H 0.6213 0.4799 0.6021 0.046 Uiso 1 1 calc R U . . .
H27B H 0.5911 0.4027 0.6075 0.046 Uiso 1 1 calc R U . . .
H27C H 0.6090 0.4469 0.6804 0.046 Uiso 1 1 calc R U . . .
C28 C 0.1816(4) 0.59445(18) 0.5248(2) 0.0363(9) Uani 1 1 d . . . . .
H28A H 0.0797 0.5937 0.5151 0.055 Uiso 1 1 calc R U . . .
H28B H 0.2206 0.5954 0.4780 0.055 Uiso 1 1 calc R U . . .
H28C H 0.2116 0.6337 0.5537 0.055 Uiso 1 1 calc R U . . .
C29 C 0.0689(4) 0.39993(16) 0.67225(19) 0.0287(8) Uani 1 1 d . . . . .
H29A H 0.0343 0.4263 0.7109 0.043 Uiso 1 1 calc R U . . .
H29B H 0.1072 0.3584 0.6934 0.043 Uiso 1 1 calc R U . . .
H29C H -0.0078 0.3906 0.6333 0.043 Uiso 1 1 calc R U . . .
C30 C 0.2555(5) 0.4249(2) 0.8377(2) 0.0444(10) Uani 1 1 d . . . . .
H30A H 0.2770 0.4436 0.8872 0.067 Uiso 1 1 calc R U . . .
H30B H 0.1740 0.3960 0.8362 0.067 Uiso 1 1 calc R U . . .
H30C H 0.2355 0.4605 0.8018 0.067 Uiso 1 1 calc R U . . .
C31 C 0.5630(4) 0.4314(2) 0.8408(2) 0.0443(10) Uani 1 1 d . . . . .
H31A H 0.5617 0.4673 0.8050 0.066 Uiso 1 1 calc R U . . .
H31B H 0.6492 0.4060 0.8410 0.066 Uiso 1 1 calc R U . . .
H31C H 0.5585 0.4496 0.8900 0.066 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O1 2.516(2) . ?
U1 C11 2.736(3) . ?
U1 C3 2.778(3) . ?
U1 C1 2.784(3) . ?
U1 C2 2.784(3) . ?
U1 C15 2.791(3) . ?
U1 C4 2.795(3) . ?
U1 C12 2.797(3) . ?
U1 C5 2.805(3) . ?
U1 C13 2.833(3) . ?
U1 C14 2.844(3) . ?
U1 P1 2.8902(9) . ?
P1 C21 1.860(3) . ?
P1 Si1 2.2096(13) . ?
Si1 C30 1.879(4) . ?
Si1 C31 1.882(4) . ?
Si1 C32 1.884(4) . ?
O1 C36 1.459(4) . ?
O1 C33 1.464(4) . ?
C1 C2 1.417(4) . ?
C1 C5 1.420(4) . ?
C1 C6 1.504(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.511(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.512(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.509(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C2 C3 1.414(4) . ?
C2 C7 1.502(4) . ?
C3 C4 1.415(4) . ?
C3 C8 1.506(4) . ?
C4 C5 1.416(5) . ?
C4 C9 1.516(4) . ?
C5 C10 1.505(4) . ?
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 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C15 1.414(5) . ?
C11 C12 1.421(5) . ?
C11 C16 1.504(5) . ?
C12 C13 1.414(5) . ?
C12 C17 1.513(5) . ?
C13 C14 1.421(5) . ?
C13 C18 1.504(5) . ?
C14 C15 1.413(5) . ?
C14 C19 1.503(5) . ?
C15 C20 1.509(5) . ?
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 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C26 1.411(4) . ?
C21 C22 1.411(4) . ?
C22 C23 1.394(4) . ?
C22 C27 1.510(5) . ?
C23 C24 1.389(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(5) . ?
C24 C28 1.512(4) . ?
C25 C26 1.397(4) . ?
C25 H25 0.9500 . ?
C26 C29 1.514(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 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
O1 U1 C11 130.27(9) . . ?
O1 U1 C3 80.29(9) . . ?
C11 U1 C3 135.99(10) . . ?
O1 U1 C1 121.71(8) . . ?
C11 U1 C1 107.52(10) . . ?
C3 U1 C1 48.59(9) . . ?
O1 U1 C2 92.21(8) . . ?
C11 U1 C2 136.78(10) . . ?
C3 U1 C2 29.46(9) . . ?
C1 U1 C2 29.50(9) . . ?
O1 U1 C15 105.47(9) . . ?
C11 U1 C15 29.64(10) . . ?
C3 U1 C15 162.33(10) . . ?
C1 U1 C15 131.96(10) . . ?
C2 U1 C15 159.78(10) . . ?
O1 U1 C4 100.94(9) . . ?
C11 U1 C4 106.69(10) . . ?
C3 U1 C4 29.41(9) . . ?
C1 U1 C4 48.50(9) . . ?
C2 U1 C4 48.52(9) . . ?
C15 U1 C4 133.88(10) . . ?
O1 U1 C12 117.06(9) . . ?
C11 U1 C12 29.73(10) . . ?
C3 U1 C12 113.86(10) . . ?
C1 U1 C12 109.16(10) . . ?
C2 U1 C12 130.83(10) . . ?
C15 U1 C12 48.54(10) . . ?
C4 U1 C12 85.81(10) . . ?
O1 U1 C5 128.06(9) . . ?
C11 U1 C5 91.72(10) . . ?
C3 U1 C5 48.46(9) . . ?
C1 U1 C5 29.45(9) . . ?
C2 U1 C5 48.54(9) . . ?
C15 U1 C5 121.23(10) . . ?
C4 U1 C5 29.29(10) . . ?
C12 U1 C5 83.09(10) . . ?
O1 U1 C13 88.47(9) . . ?
C11 U1 C13 48.43(10) . . ?
C3 U1 C13 116.72(10) . . ?
C1 U1 C13 134.59(10) . . ?
C2 U1 C13 144.50(10) . . ?
C15 U1 C13 48.02(10) . . ?
C4 U1 C13 96.55(10) . . ?
C12 U1 C13 29.08(10) . . ?
C5 U1 C13 105.61(10) . . ?
O1 U1 C14 81.88(9) . . ?
C11 U1 C14 48.41(10) . . ?
C3 U1 C14 141.56(10) . . ?
C1 U1 C14 155.36(10) . . ?
C2 U1 C14 170.75(10) . . ?
C15 U1 C14 29.03(10) . . ?
C4 U1 C14 125.49(10) . . ?
C12 U1 C14 48.10(10) . . ?
C5 U1 C14 131.13(10) . . ?
C13 U1 C14 29.00(10) . . ?
O1 U1 P1 86.46(5) . . ?
C11 U1 P1 102.89(8) . . ?
C3 U1 P1 110.83(7) . . ?
C1 U1 P1 87.86(7) . . ?
C2 U1 P1 84.95(6) . . ?
C15 U1 P1 86.41(7) . . ?
C4 U1 P1 132.76(7) . . ?
C12 U1 P1 132.06(7) . . ?
C5 U1 P1 115.96(7) . . ?
C13 U1 P1 130.48(8) . . ?
C14 U1 P1 101.70(8) . . ?
C21 P1 Si1 101.38(10) . . ?
C21 P1 U1 130.38(10) . . ?
Si1 P1 U1 128.16(4) . . ?
C30 Si1 C31 104.47(19) . . ?
C30 Si1 C32 107.2(2) . . ?
C31 Si1 C32 109.15(19) . . ?
C30 Si1 P1 112.72(14) . . ?
C31 Si1 P1 114.52(14) . . ?
C32 Si1 P1 108.50(14) . . ?
C36 O1 C33 108.9(3) . . ?
C36 O1 U1 122.4(2) . . ?
C33 O1 U1 126.89(19) . . ?
C2 C1 C5 108.1(3) . . ?
C2 C1 C6 127.3(3) . . ?
C5 C1 C6 124.2(3) . . ?
C2 C1 U1 75.25(17) . . ?
C5 C1 U1 76.10(17) . . ?
C6 C1 U1 120.7(2) . . ?
Si1 C32 H32A 109.5 . . ?
Si1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O1 C33 C34 105.3(3) . . ?
O1 C33 H33A 110.7 . . ?
C34 C33 H33A 110.7 . . ?
O1 C33 H33B 110.7 . . ?
C34 C33 H33B 110.7 . . ?
H33A C33 H33B 108.8 . . ?
C33 C34 C35 103.1(3) . . ?
C33 C34 H34A 111.1 . . ?
C35 C34 H34A 111.1 . . ?
C33 C34 H34B 111.1 . . ?
C35 C34 H34B 111.1 . . ?
H34A C34 H34B 109.1 . . ?
C36 C35 C34 102.2(3) . . ?
C36 C35 H35A 111.3 . . ?
C34 C35 H35A 111.3 . . ?
C36 C35 H35B 111.3 . . ?
C34 C35 H35B 111.3 . . ?
H35A C35 H35B 109.2 . . ?
O1 C36 C35 105.6(3) . . ?
O1 C36 H36A 110.6 . . ?
C35 C36 H36A 110.6 . . ?
O1 C36 H36B 110.6 . . ?
C35 C36 H36B 110.6 . . ?
H36A C36 H36B 108.7 . . ?
C3 C2 C1 107.8(3) . . ?
C3 C2 C7 126.0(3) . . ?
C1 C2 C7 125.8(3) . . ?
C3 C2 U1 75.04(18) . . ?
C1 C2 U1 75.25(17) . . ?
C7 C2 U1 121.17(19) . . ?
C2 C3 C4 108.2(3) . . ?
C2 C3 C8 125.9(3) . . ?
C4 C3 C8 125.4(3) . . ?
C2 C3 U1 75.50(18) . . ?
C4 C3 U1 75.97(18) . . ?
C8 C3 U1 120.7(2) . . ?
C3 C4 C5 108.1(3) . . ?
C3 C4 C9 124.2(3) . . ?
C5 C4 C9 127.1(3) . . ?
C3 C4 U1 74.62(18) . . ?
C5 C4 U1 75.74(18) . . ?
C9 C4 U1 122.5(2) . . ?
C4 C5 C1 107.8(3) . . ?
C4 C5 C10 127.5(3) . . ?
C1 C5 C10 123.6(3) . . ?
C4 C5 U1 74.97(18) . . ?
C1 C5 U1 74.45(17) . . ?
C10 C5 U1 126.2(2) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C15 C11 C12 108.2(3) . . ?
C15 C11 C16 124.9(3) . . ?
C12 C11 C16 126.9(3) . . ?
C15 C11 U1 77.34(18) . . ?
C12 C11 U1 77.54(18) . . ?
C16 C11 U1 113.2(2) . . ?
C13 C12 C11 107.5(3) . . ?
C13 C12 C17 124.1(3) . . ?
C11 C12 C17 127.0(3) . . ?
C13 C12 U1 76.85(18) . . ?
C11 C12 U1 72.73(17) . . ?
C17 C12 U1 127.2(2) . . ?
C12 C13 C14 108.4(3) . . ?
C12 C13 C18 124.8(3) . . ?
C14 C13 C18 126.0(3) . . ?
C12 C13 U1 74.07(18) . . ?
C14 C13 U1 75.95(18) . . ?
C18 C13 U1 124.6(2) . . ?
C15 C14 C13 107.7(3) . . ?
C15 C14 C19 126.7(3) . . ?
C13 C14 C19 125.1(3) . . ?
C15 C14 U1 73.39(18) . . ?
C13 C14 U1 75.05(18) . . ?
C19 C14 U1 123.7(2) . . ?
C14 C15 C11 108.2(3) . . ?
C14 C15 C20 127.0(3) . . ?
C11 C15 C20 124.1(3) . . ?
C14 C15 U1 77.59(18) . . ?
C11 C15 U1 73.02(17) . . ?
C20 C15 U1 122.9(2) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 118.4(3) . . ?
C26 C21 P1 121.2(2) . . ?
C22 C21 P1 120.4(2) . . ?
C23 C22 C21 119.9(3) . . ?
C23 C22 C27 117.8(3) . . ?
C21 C22 C27 122.3(3) . . ?
C24 C23 C22 122.2(3) . . ?
C24 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
C25 C24 C23 117.5(3) . . ?
C25 C24 C28 120.4(3) . . ?
C23 C24 C28 122.1(3) . . ?
C24 C25 C26 122.3(3) . . ?
C24 C25 H25 118.8 . . ?
C26 C25 H25 118.8 . . ?
C25 C26 C21 119.7(3) . . ?
C25 C26 C29 116.3(3) . . ?
C21 C26 C29 124.0(3) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si1 C30 H30A 109.5 . . ?
Si1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si1 C31 H31A 109.5 . . ?
Si1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 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
C36 O1 C33 C34 10.4(4) . . . . ?
U1 O1 C33 C34 175.2(2) . . . . ?
O1 C33 C34 C35 -30.4(4) . . . . ?
C33 C34 C35 C36 38.3(4) . . . . ?
C33 O1 C36 C35 13.9(4) . . . . ?
U1 O1 C36 C35 -151.7(2) . . . . ?
C34 C35 C36 O1 -32.4(4) . . . . ?
C5 C1 C2 C3 1.1(4) . . . . ?
C6 C1 C2 C3 173.8(3) . . . . ?
U1 C1 C2 C3 -68.6(2) . . . . ?
C5 C1 C2 C7 -172.3(3) . . . . ?
C6 C1 C2 C7 0.4(5) . . . . ?
U1 C1 C2 C7 118.0(3) . . . . ?
C5 C1 C2 U1 69.7(2) . . . . ?
C6 C1 C2 U1 -117.6(3) . . . . ?
C1 C2 C3 C4 -0.8(4) . . . . ?
C7 C2 C3 C4 172.5(3) . . . . ?
U1 C2 C3 C4 -69.6(2) . . . . ?
C1 C2 C3 C8 -173.6(3) . . . . ?
C7 C2 C3 C8 -0.3(5) . . . . ?
U1 C2 C3 C8 117.6(3) . . . . ?
C1 C2 C3 U1 68.7(2) . . . . ?
C7 C2 C3 U1 -117.9(3) . . . . ?
C2 C3 C4 C5 0.3(4) . . . . ?
C8 C3 C4 C5 173.1(3) . . . . ?
U1 C3 C4 C5 -69.0(2) . . . . ?
C2 C3 C4 C9 -171.6(3) . . . . ?
C8 C3 C4 C9 1.2(5) . . . . ?
U1 C3 C4 C9 119.2(3) . . . . ?
C2 C3 C4 U1 69.3(2) . . . . ?
C8 C3 C4 U1 -117.9(3) . . . . ?
C3 C4 C5 C1 0.4(3) . . . . ?
C9 C4 C5 C1 171.9(3) . . . . ?
U1 C4 C5 C1 -67.8(2) . . . . ?
C3 C4 C5 C10 -167.3(3) . . . . ?
C9 C4 C5 C10 4.2(5) . . . . ?
U1 C4 C5 C10 124.4(3) . . . . ?
C3 C4 C5 U1 68.2(2) . . . . ?
C9 C4 C5 U1 -120.2(3) . . . . ?
C2 C1 C5 C4 -0.9(3) . . . . ?
C6 C1 C5 C4 -173.9(3) . . . . ?
U1 C1 C5 C4 68.2(2) . . . . ?
C2 C1 C5 C10 167.4(3) . . . . ?
C6 C1 C5 C10 -5.6(5) . . . . ?
U1 C1 C5 C10 -123.5(3) . . . . ?
C2 C1 C5 U1 -69.1(2) . . . . ?
C6 C1 C5 U1 117.9(3) . . . . ?
C15 C11 C12 C13 2.3(3) . . . . ?
C16 C11 C12 C13 -179.5(3) . . . . ?
U1 C11 C12 C13 -69.7(2) . . . . ?
C15 C11 C12 C17 -164.0(3) . . . . ?
C16 C11 C12 C17 14.2(5) . . . . ?
U1 C11 C12 C17 124.0(3) . . . . ?
C15 C11 C12 U1 72.0(2) . . . . ?
C16 C11 C12 U1 -109.8(3) . . . . ?
C11 C12 C13 C14 -2.0(4) . . . . ?
C17 C12 C13 C14 164.9(3) . . . . ?
U1 C12 C13 C14 -68.8(2) . . . . ?
C11 C12 C13 C18 -171.8(3) . . . . ?
C17 C12 C13 C18 -4.9(5) . . . . ?
U1 C12 C13 C18 121.4(3) . . . . ?
C11 C12 C13 U1 66.8(2) . . . . ?
C17 C12 C13 U1 -126.3(3) . . . . ?
C12 C13 C14 C15 0.9(4) . . . . ?
C18 C13 C14 C15 170.5(3) . . . . ?
U1 C13 C14 C15 -66.7(2) . . . . ?
C12 C13 C14 C19 -171.4(3) . . . . ?
C18 C13 C14 C19 -1.8(5) . . . . ?
U1 C13 C14 C19 121.0(3) . . . . ?
C12 C13 C14 U1 67.6(2) . . . . ?
C18 C13 C14 U1 -122.8(3) . . . . ?
C13 C14 C15 C11 0.6(4) . . . . ?
C19 C14 C15 C11 172.7(3) . . . . ?
U1 C14 C15 C11 -67.2(2) . . . . ?
C13 C14 C15 C20 -170.1(3) . . . . ?
C19 C14 C15 C20 2.0(6) . . . . ?
U1 C14 C15 C20 122.0(3) . . . . ?
C13 C14 C15 U1 67.8(2) . . . . ?
C19 C14 C15 U1 -120.0(4) . . . . ?
C12 C11 C15 C14 -1.8(4) . . . . ?
C16 C11 C15 C14 179.9(3) . . . . ?
U1 C11 C15 C14 70.3(2) . . . . ?
C12 C11 C15 C20 169.2(3) . . . . ?
C16 C11 C15 C20 -9.0(5) . . . . ?
U1 C11 C15 C20 -118.6(3) . . . . ?
C12 C11 C15 U1 -72.1(2) . . . . ?
C16 C11 C15 U1 109.6(3) . . . . ?
Si1 P1 C21 C26 -84.2(2) . . . . ?
U1 P1 C21 C26 98.9(3) . . . . ?
Si1 P1 C21 C22 97.9(2) . . . . ?
U1 P1 C21 C22 -78.9(3) . . . . ?
C26 C21 C22 C23 -1.2(4) . . . . ?
P1 C21 C22 C23 176.7(2) . . . . ?
C26 C21 C22 C27 176.7(3) . . . . ?
P1 C21 C22 C27 -5.4(4) . . . . ?
C21 C22 C23 C24 0.5(5) . . . . ?
C27 C22 C23 C24 -177.5(3) . . . . ?
C22 C23 C24 C25 0.4(5) . . . . ?
C22 C23 C24 C28 179.2(3) . . . . ?
C23 C24 C25 C26 -0.5(5) . . . . ?
C28 C24 C25 C26 -179.4(3) . . . . ?
C24 C25 C26 C21 -0.2(5) . . . . ?
C24 C25 C26 C29 179.6(3) . . . . ?
C22 C21 C26 C25 1.0(4) . . . . ?
P1 C21 C26 C25 -176.8(2) . . . . ?
C22 C21 C26 C29 -178.8(3) . . . . ?
P1 C21 C26 C29 3.4(4) . . . . ?

_refine_diff_density_max         1.076
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.119

_diffrn_standards_decay_%        0.0

####################################################################### 
# 
# 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_final_a
_database_code_depnum_ccdc_archive 'CCDC 1829165'
_audit_update_record             
;
2018-03-12 deposited with the CCDC.
2018-05-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT213_final_a             
;
PROBLEM: Atom C16             has ADP max/min Ratio .....        4.6 prolat
RESPONSE: Large ADPs are associated with disorder of the Cp* ligands
;
_vrf_PLAT220_final_a             
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        6.9 Ratio
RESPONSE: The presence of disordered Cp* ligands leads to large ADP range for the main moiety
;
_vrf_PLAT412_final_a             
;
PROBLEM: Short Intra XH3 .. XHn     H16A     ..H38B             1.71 Ang.
RESPONSE: These contacts are associated with methyl groups on disordered Cp* ligands and do not necessarily imply these contacts exist in the crystal.
;
# Added during the CSD deposition process: Monday 12 March 2018 08:02 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C78 H117 N6 U3, 0.5(C5)'
_chemical_formula_sum            'C80.50 H117 N6 U3'
_chemical_formula_weight         1882.88

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'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   18.8226(9)
_cell_length_b                   23.0418(10)
_cell_length_c                   19.0030(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8241.7(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9765
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      28.25

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_F_000             3672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.206
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.059
_exptl_absorpt_coefficient_mu    5.922
_shelx_estimated_absorpt_T_min   0.375
_shelx_estimated_absorpt_T_max   0.721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4120
_exptl_absorpt_correction_T_max  0.5633
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            121252
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.319
_diffrn_reflns_theta_max         28.362
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             20577
_reflns_number_gt                17059
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.942
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          
; 
 Refined as a 2-component inversion twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0322P)²+18.4954P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.440(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         20577
_refine_ls_number_parameters     914
_refine_ls_number_restraints     1390
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.0793
_refine_ls_wR_factor_gt          0.0714
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      0.981
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.48158(2) 0.88783(2) 0.4149(3) 0.01922(7) Uani 1 1 d . . . . .
U2 U 0.62595(2) 0.73297(2) 0.6489(3) 0.02689(8) Uani 1 1 d . . . . .
U3 U 0.38205(2) 0.62862(2) 0.4578(3) 0.02761(9) Uani 1 1 d . . . . .
C61 C 0.3998(6) 0.5503(5) 0.5576(7) 0.039(3) Uani 1 1 d . . . . .
C66 C 0.3875(6) 0.8703(5) 0.3193(7) 0.037(2) Uani 1 1 d . . . . .
C71 C 0.6987(5) 0.8294(4) 0.6409(7) 0.035(2) Uani 1 1 d . . . . .
N4 N 0.5402(4) 0.8371(4) 0.5203(5) 0.0281(18) Uani 1 1 d . . . . .
N5 N 0.4231(4) 0.7310(3) 0.4200(6) 0.0299(17) Uani 1 1 d . . . . .
N6 N 0.5256(5) 0.6790(4) 0.5817(6) 0.039(2) Uani 1 1 d . . . . .
C1S C 0.0704(14) 0.6650(14) 0.5585(15) 0.060 Uani 0.5 1 d . . P . .
C5S C 0.062(2) 0.8045(16) 0.395(2) 0.102 Uani 0.5 1 d . . P . .
C4S C 0.059(4) 0.792(2) 0.450(3) 0.184 Uani 0.5 1 d . . P . .
C3S C 0.045(3) 0.752(3) 0.511(4) 0.192 Uani 0.5 1 d . . P . .
C2S C 0.048(3) 0.703(3) 0.534(3) 0.161 Uani 0.5 1 d . . P . .
C1 C 0.4056(5) 0.9384(4) 0.5226(6) 0.0275(19) Uani 1 1 d . . . . .
C2 C 0.3570(5) 0.9402(4) 0.4656(6) 0.029(2) Uani 1 1 d . . . . .
C3 C 0.3831(4) 0.9813(4) 0.4163(7) 0.0270(18) Uani 1 1 d . . . . .
C4 C 0.4464(5) 1.0048(4) 0.4432(6) 0.028(2) Uani 1 1 d . . . . .
C5 C 0.4607(5) 0.9779(4) 0.5083(6) 0.0273(19) Uani 1 1 d . . . . .
C6 C 0.3959(5) 0.9042(5) 0.5899(6) 0.033(2) Uani 1 1 d . . . . .
H6A H 0.362020 0.872542 0.581863 0.049 Uiso 1 1 calc R U . . .
H6B H 0.377580 0.929871 0.626836 0.049 Uiso 1 1 calc R U . . .
H6C H 0.441633 0.887998 0.604721 0.049 Uiso 1 1 calc R U . . .
C7 C 0.2864(5) 0.9098(4) 0.4613(7) 0.037(2) Uani 1 1 d . . . . .
H7A H 0.283321 0.888331 0.416894 0.056 Uiso 1 1 calc R U . . .
H7B H 0.248058 0.938530 0.463447 0.056 Uiso 1 1 calc R U . . .
H7C H 0.281793 0.882723 0.500820 0.056 Uiso 1 1 calc R U . . .
C8 C 0.3450(6) 1.0039(5) 0.3520(7) 0.038(3) Uani 1 1 d . . . . .
H8A H 0.307511 0.976551 0.338446 0.058 Uiso 1 1 calc R U . . .
H8B H 0.378846 1.008097 0.313216 0.058 Uiso 1 1 calc R U . . .
H8C H 0.323739 1.041722 0.362718 0.058 Uiso 1 1 calc R U . . .
C9 C 0.4805(5) 1.0596(4) 0.4157(8) 0.037(2) Uani 1 1 d . . . . .
H9A H 0.525495 1.066323 0.440269 0.055 Uiso 1 1 calc R U . . .
H9B H 0.448554 1.092546 0.423746 0.055 Uiso 1 1 calc R U . . .
H9C H 0.489470 1.055555 0.365113 0.055 Uiso 1 1 calc R U . . .
C10 C 0.5219(6) 0.9925(5) 0.5567(6) 0.038(2) Uani 1 1 d . . . . .
H10A H 0.565144 0.998152 0.528838 0.057 Uiso 1 1 calc R U . . .
H10B H 0.529142 0.960579 0.590033 0.057 Uiso 1 1 calc R U . . .
H10C H 0.511019 1.028161 0.582634 0.057 Uiso 1 1 calc R U . . .
C11 C 0.5967(10) 0.7236(6) 0.7928(7) 0.066(3) Uani 1 1 d . . . . .
C12 C 0.6153(8) 0.7823(6) 0.7835(7) 0.058(3) Uani 1 1 d . . . . .
C13 C 0.5607(7) 0.8086(5) 0.7421(6) 0.039(2) Uani 1 1 d . . . . .
C14 C 0.5075(7) 0.7655(5) 0.7282(7) 0.041(2) Uani 1 1 d . . . . .
C15 C 0.5323(9) 0.7125(5) 0.7582(7) 0.056(3) Uani 1 1 d . . . . .
C16 C 0.6339(13) 0.6836(8) 0.8443(9) 0.130(9) Uani 1 1 d . . . . .
H16A H 0.684117 0.694335 0.847666 0.195 Uiso 1 1 calc R U . . .
H16B H 0.629846 0.643413 0.827917 0.195 Uiso 1 1 calc R U . . .
H16C H 0.611595 0.687181 0.890758 0.195 Uiso 1 1 calc R U . . .
C17 C 0.6772(8) 0.8147(7) 0.8168(8) 0.078(5) Uani 1 1 d . . . . .
H17A H 0.678261 0.854628 0.798930 0.117 Uiso 1 1 calc R U . . .
H17B H 0.721772 0.795157 0.804831 0.117 Uiso 1 1 calc R U . . .
H17C H 0.671295 0.815335 0.868028 0.117 Uiso 1 1 calc R U . . .
C18 C 0.5529(7) 0.8718(5) 0.7248(7) 0.041(3) Uani 1 1 d . . . . .
H18A H 0.598078 0.891716 0.733612 0.061 Uiso 1 1 calc R U . . .
H18B H 0.515770 0.888859 0.754433 0.061 Uiso 1 1 calc R U . . .
H18C H 0.539914 0.876088 0.675184 0.061 Uiso 1 1 calc R U . . .
C19 C 0.4375(6) 0.7734(5) 0.6915(8) 0.050(3) Uani 1 1 d . . . . .
H19A H 0.417828 0.811557 0.703386 0.076 Uiso 1 1 calc R U . . .
H19B H 0.404477 0.743018 0.706632 0.076 Uiso 1 1 calc R U . . .
H19C H 0.444593 0.770863 0.640501 0.076 Uiso 1 1 calc R U . . .
C20 C 0.4901(10) 0.6567(6) 0.7599(8) 0.082(5) Uani 1 1 d . . . . .
H20A H 0.463038 0.652711 0.716109 0.122 Uiso 1 1 calc R U . . .
H20B H 0.457269 0.657391 0.799938 0.122 Uiso 1 1 calc R U . . .
H20C H 0.522611 0.623693 0.764815 0.122 Uiso 1 1 calc R U . . .
C21 C 0.6241(5) 0.8832(4) 0.3802(6) 0.0266(19) Uani 1 1 d . . . . .
C22 C 0.5981(5) 0.9361(4) 0.3493(6) 0.0285(19) Uani 1 1 d . . . . .
C23 C 0.5522(6) 0.9208(5) 0.2946(6) 0.033(2) Uani 1 1 d . . . . .
C24 C 0.5492(6) 0.8587(5) 0.2905(6) 0.037(2) Uani 1 1 d . . . . .
C25 C 0.5943(6) 0.8359(5) 0.3446(6) 0.035(2) Uani 1 1 d . . . . .
C26 C 0.6808(5) 0.8802(5) 0.4356(6) 0.044(3) Uani 1 1 d . . . . .
H26A H 0.720467 0.905527 0.422236 0.065 Uiso 1 1 calc R U . . .
H26B H 0.697834 0.840176 0.439862 0.065 Uiso 1 1 calc R U . . .
H26C H 0.661270 0.893036 0.480758 0.065 Uiso 1 1 calc R U . . .
C27 C 0.6285(5) 0.9949(5) 0.3649(7) 0.039(3) Uani 1 1 d . . . . .
H27A H 0.626493 1.002223 0.415619 0.058 Uiso 1 1 calc R U . . .
H27B H 0.600912 1.024615 0.340036 0.058 Uiso 1 1 calc R U . . .
H27C H 0.678054 0.996373 0.349034 0.058 Uiso 1 1 calc R U . . .
C28 C 0.5176(6) 0.9618(6) 0.2432(7) 0.046(3) Uani 1 1 d . . . . .
H28A H 0.467525 0.951322 0.237341 0.069 Uiso 1 1 calc R U . . .
H28B H 0.541882 0.959296 0.197666 0.069 Uiso 1 1 calc R U . . .
H28C H 0.521000 1.001621 0.261152 0.069 Uiso 1 1 calc R U . . .
C29 C 0.5154(8) 0.8231(6) 0.2332(7) 0.063(4) Uani 1 1 d . . . . .
H29A H 0.484252 0.847914 0.204877 0.094 Uiso 1 1 calc R U . . .
H29B H 0.487505 0.791710 0.254247 0.094 Uiso 1 1 calc R U . . .
H29C H 0.552536 0.806560 0.203073 0.094 Uiso 1 1 calc R U . . .
C30 C 0.6087(7) 0.7739(5) 0.3593(8) 0.054(4) Uani 1 1 d . . . . .
H30A H 0.576562 0.749666 0.331319 0.082 Uiso 1 1 calc R U . . .
H30B H 0.601101 0.766052 0.409463 0.082 Uiso 1 1 calc R U . . .
H30C H 0.658026 0.764817 0.346927 0.082 Uiso 1 1 calc R U . . .
C41 C 0.4305(7) 0.6102(5) 0.3213(6) 0.045(2) Uani 1 1 d . . . . .
C42 C 0.3752(7) 0.5716(6) 0.3290(8) 0.056(3) Uani 1 1 d . . . . .
C43 C 0.3934(8) 0.5283(5) 0.3773(8) 0.057(3) Uani 1 1 d . . . . .
C44 C 0.4640(7) 0.5405(4) 0.4001(7) 0.047(3) Uani 1 1 d . . . . .
C45 C 0.4864(6) 0.5913(5) 0.3644(6) 0.039(2) Uani 1 1 d . . . . .
C46 C 0.4338(9) 0.6595(6) 0.2705(7) 0.064(4) Uani 1 1 d . . . . .
H46A H 0.479017 0.679988 0.275974 0.096 Uiso 1 1 calc R U . . .
H46B H 0.429976 0.644464 0.222336 0.096 Uiso 1 1 calc R U . . .
H46C H 0.394423 0.686260 0.279638 0.096 Uiso 1 1 calc R U . . .
C47 C 0.3102(9) 0.5696(9) 0.2801(10) 0.100(7) Uani 1 1 d . . . . .
H47A H 0.279124 0.537515 0.294055 0.150 Uiso 1 1 calc R U . . .
H47B H 0.325982 0.563787 0.231419 0.150 Uiso 1 1 calc R U . . .
H47C H 0.284070 0.606301 0.283489 0.150 Uiso 1 1 calc R U . . .
C48 C 0.3493(11) 0.4748(6) 0.4003(13) 0.107(7) Uani 1 1 d . . . . .
H48A H 0.374667 0.454027 0.437642 0.160 Uiso 1 1 calc R U . . .
H48B H 0.342470 0.448953 0.359942 0.160 Uiso 1 1 calc R U . . .
H48C H 0.302986 0.487649 0.417917 0.160 Uiso 1 1 calc R U . . .
C49 C 0.5111(8) 0.5013(7) 0.4446(8) 0.073(4) Uani 1 1 d . . . . .
H49A H 0.482411 0.470013 0.464898 0.109 Uiso 1 1 calc R U . . .
H49B H 0.532782 0.524041 0.482537 0.109 Uiso 1 1 calc R U . . .
H49C H 0.548546 0.484586 0.415012 0.109 Uiso 1 1 calc R U . . .
C50 C 0.5587(7) 0.6190(6) 0.3696(7) 0.051(3) Uani 1 1 d . . . . .
H50A H 0.592915 0.590678 0.387793 0.077 Uiso 1 1 calc R U . . .
H50B H 0.556416 0.652367 0.401581 0.077 Uiso 1 1 calc R U . . .
H50C H 0.573834 0.632107 0.322898 0.077 Uiso 1 1 calc R U . . .
C51 C 0.2552(5) 0.6857(5) 0.4490(8) 0.050(3) Uani 1 1 d . . . . .
C52 C 0.2833(5) 0.7020(5) 0.5157(8) 0.042(2) Uani 1 1 d . . . . .
C53 C 0.2795(6) 0.6521(5) 0.5587(8) 0.048(3) Uani 1 1 d . . . . .
C54 C 0.2492(6) 0.6065(5) 0.5198(9) 0.059(3) Uani 1 1 d . . . . .
C55 C 0.2335(6) 0.6274(6) 0.4524(10) 0.066(3) Uani 1 1 d . . . . .
C56 C 0.2457(8) 0.7263(6) 0.3863(9) 0.074(5) Uani 1 1 d . . . . .
H56A H 0.291624 0.743586 0.373958 0.112 Uiso 1 1 calc R U . . .
H56B H 0.212058 0.757160 0.398660 0.112 Uiso 1 1 calc R U . . .
H56C H 0.227351 0.704354 0.346097 0.112 Uiso 1 1 calc R U . . .
C57 C 0.3059(7) 0.7612(5) 0.5384(8) 0.051(3) Uani 1 1 d . . . . .
H57A H 0.333842 0.779352 0.500895 0.077 Uiso 1 1 calc R U . . .
H57B H 0.334973 0.758160 0.581086 0.077 Uiso 1 1 calc R U . . .
H57C H 0.263839 0.784854 0.548222 0.077 Uiso 1 1 calc R U . . .
C58 C 0.3001(8) 0.6511(6) 0.6369(8) 0.070(4) Uani 1 1 d . . . . .
H58A H 0.304353 0.610826 0.652879 0.105 Uiso 1 1 calc R U . . .
H58B H 0.263430 0.670946 0.664499 0.105 Uiso 1 1 calc R U . . .
H58C H 0.345705 0.670991 0.643265 0.105 Uiso 1 1 calc R U . . .
C59 C 0.2264(7) 0.5481(6) 0.5480(11) 0.084(6) Uani 1 1 d . . . . .
H59A H 0.254728 0.538463 0.589634 0.126 Uiso 1 1 calc R U . . .
H59B H 0.233646 0.518407 0.511757 0.126 Uiso 1 1 calc R U . . .
H59C H 0.175985 0.549506 0.560831 0.126 Uiso 1 1 calc R U . . .
C60 C 0.1859(8) 0.5969(7) 0.3993(12) 0.101(6) Uani 1 1 d . . . . .
H60A H 0.195349 0.612277 0.352080 0.151 Uiso 1 1 calc R U . . .
H60B H 0.136026 0.603705 0.411506 0.151 Uiso 1 1 calc R U . . .
H60C H 0.195703 0.555156 0.399986 0.151 Uiso 1 1 calc R U . . .
N1 N 0.4091(5) 0.5195(4) 0.6035(6) 0.048(3) Uani 1 1 d . . . . .
C62 C 0.4232(7) 0.4811(6) 0.6637(8) 0.061(3) Uani 1 1 d . . . . .
C63 C 0.4006(7) 0.4210(6) 0.6407(9) 0.071(4) Uani 1 1 d . . . . .
H63A H 0.410735 0.393108 0.678337 0.107 Uiso 1 1 calc R U . . .
H63B H 0.426820 0.409936 0.598200 0.107 Uiso 1 1 calc R U . . .
H63C H 0.349507 0.420911 0.630613 0.107 Uiso 1 1 calc R U . . .
C64 C 0.3811(9) 0.5039(7) 0.7244(9) 0.091(6) Uani 1 1 d . . . . .
H64A H 0.390423 0.480080 0.766124 0.137 Uiso 1 1 calc R U . . .
H64B H 0.330344 0.502271 0.712956 0.137 Uiso 1 1 calc R U . . .
H64C H 0.394828 0.544129 0.733850 0.137 Uiso 1 1 calc R U . . .
C65 C 0.5018(8) 0.4848(6) 0.6788(9) 0.068(4) Uani 1 1 d . . . . .
H65A H 0.513577 0.459109 0.718138 0.102 Uiso 1 1 calc R U . . .
H65B H 0.514269 0.524846 0.690965 0.102 Uiso 1 1 calc R U . . .
H65C H 0.528455 0.472859 0.636917 0.102 Uiso 1 1 calc R U . . .
N2 N 0.3478(6) 0.8602(4) 0.2752(7) 0.057(3) Uani 1 1 d . . . . .
C67 C 0.2978(11) 0.8472(6) 0.2189(10) 0.094(5) Uani 1 1 d . . . . .
C68 C 0.3056(14) 0.7824(7) 0.2054(11) 0.145(10) Uani 1 1 d . . . . .
H68A H 0.264954 0.768520 0.177923 0.218 Uiso 1 1 calc R U . . .
H68B H 0.307345 0.761712 0.250455 0.218 Uiso 1 1 calc R U . . .
H68C H 0.349574 0.775178 0.179209 0.218 Uiso 1 1 calc R U . . .
C69 C 0.2255(10) 0.8631(10) 0.2434(14) 0.146(8) Uani 1 1 d . . . . .
H69A H 0.191069 0.855432 0.205851 0.219 Uiso 1 1 calc R U . . .
H69B H 0.224426 0.904369 0.255644 0.219 Uiso 1 1 calc R U . . .
H69C H 0.213321 0.839880 0.284913 0.219 Uiso 1 1 calc R U . . .
C70 C 0.3228(12) 0.8819(7) 0.1534(10) 0.112(7) Uani 1 1 d . . . . .
H70A H 0.286587 0.879384 0.116447 0.168 Uiso 1 1 calc R U . . .
H70B H 0.367537 0.865609 0.136044 0.168 Uiso 1 1 calc R U . . .
H70C H 0.329933 0.922638 0.166428 0.168 Uiso 1 1 calc R U . . .
N3 N 0.7310(5) 0.8714(4) 0.6352(6) 0.036(2) Uani 1 1 d . . . . .
C72 C 0.7735(6) 0.9244(5) 0.6313(6) 0.039(2) Uani 1 1 d . . . . .
C73 C 0.7916(8) 0.9401(6) 0.7061(7) 0.063(4) Uani 1 1 d . . . . .
H73A H 0.821119 0.975127 0.706555 0.095 Uiso 1 1 calc R U . . .
H73B H 0.817784 0.908010 0.727959 0.095 Uiso 1 1 calc R U . . .
H73C H 0.747799 0.947265 0.732566 0.095 Uiso 1 1 calc R U . . .
C74 C 0.8367(8) 0.9134(6) 0.5867(8) 0.065(4) Uani 1 1 d . . . . .
H74A H 0.863937 0.949421 0.581479 0.098 Uiso 1 1 calc R U . . .
H74B H 0.821408 0.899784 0.540307 0.098 Uiso 1 1 calc R U . . .
H74C H 0.866563 0.883812 0.608985 0.098 Uiso 1 1 calc R U . . .
C75 C 0.7267(9) 0.9708(6) 0.5971(11) 0.095(6) Uani 1 1 d . . . . .
H75A H 0.749776 1.008745 0.601254 0.142 Uiso 1 1 calc R U . . .
H75B H 0.680492 0.971912 0.620950 0.142 Uiso 1 1 calc R U . . .
H75C H 0.719686 0.961412 0.547310 0.142 Uiso 1 1 calc R U . . .
C76 C 0.5675(5) 0.8063(4) 0.5589(6) 0.0209(18) Uani 1 1 d . . . . .
C77 C 0.4408(4) 0.7790(4) 0.4132(6) 0.0225(17) Uani 1 1 d . . . . .
C78 C 0.4810(5) 0.6609(4) 0.5458(6) 0.027(2) Uani 1 1 d . . . . .
C35 C 0.7060(6) 0.6321(5) 0.6494(8) 0.046(2) Uani 1 1 d . . . . .
C31 C 0.7692(8) 0.7081(7) 0.6515(11) 0.032(3) Uani 0.6 1 d . . P A 1
C32 C 0.7482(9) 0.7029(8) 0.5786(10) 0.034(3) Uani 0.6 1 d . . P A 1
C33 C 0.7412(9) 0.6628(7) 0.6904(10) 0.034(3) Uani 0.6 1 d . . P A 1
C34 C 0.7035(9) 0.6521(9) 0.5761(11) 0.039(3) Uani 0.6 1 d . . P A 1
C36 C 0.8261(10) 0.7487(9) 0.6749(11) 0.042(4) Uani 0.6 1 d . . P A 1
H36A H 0.836041 0.776694 0.637409 0.063 Uiso 0.6 1 calc R U P B 1
H36B H 0.810280 0.769418 0.717179 0.063 Uiso 0.6 1 calc R U P C 1
H36C H 0.869258 0.726666 0.685679 0.063 Uiso 0.6 1 calc R U P D 1
C37 C 0.7717(11) 0.7352(10) 0.5185(11) 0.054(5) Uani 0.6 1 d . . P A 1
H37A H 0.801406 0.767678 0.534037 0.082 Uiso 0.6 1 calc R U P E 1
H37B H 0.799390 0.709814 0.487503 0.082 Uiso 0.6 1 calc R U P F 1
H37C H 0.730394 0.750154 0.492889 0.082 Uiso 0.6 1 calc R U P G 1
C38 C 0.7652(10) 0.6504(9) 0.7646(11) 0.041(4) Uani 0.6 1 d . . P A 1
H38A H 0.792165 0.683614 0.782597 0.061 Uiso 0.6 1 calc R U P H 1
H38B H 0.723551 0.643799 0.794530 0.061 Uiso 0.6 1 calc R U P I 1
H38C H 0.795351 0.615764 0.764887 0.061 Uiso 0.6 1 calc R U P J 1
C39 C 0.6772(13) 0.6261(11) 0.5113(13) 0.069(7) Uani 0.6 1 d . . P A 1
H39A H 0.648053 0.592183 0.522639 0.104 Uiso 0.6 1 calc R U P K 1
H39B H 0.648487 0.654596 0.485695 0.104 Uiso 0.6 1 calc R U P L 1
H39C H 0.717527 0.614171 0.482070 0.104 Uiso 0.6 1 calc R U P M 1
C40 C 0.6593(12) 0.5742(9) 0.6681(15) 0.067(7) Uani 0.6 1 d . . P A 1
H40A H 0.637302 0.559138 0.625014 0.100 Uiso 0.6 1 calc R U P N 1
H40B H 0.690426 0.544441 0.688305 0.100 Uiso 0.6 1 calc R U P O 1
H40C H 0.622119 0.584199 0.702102 0.100 Uiso 0.6 1 calc R U P P 1
C31' C 0.7661(12) 0.6858(9) 0.6530(16) 0.032(4) Uani 0.4 1 d . . P A 2
C32' C 0.7638(13) 0.7077(10) 0.5896(16) 0.032(5) Uani 0.4 1 d . . P A 2
C33' C 0.7177(13) 0.6787(10) 0.5437(14) 0.030(4) Uani 0.4 1 d . . P A 2
C34' C 0.6857(13) 0.6335(10) 0.5888(16) 0.031(4) Uani 0.4 1 d . . P A 2
C36' C 0.8102(17) 0.7046(12) 0.7138(17) 0.049(7) Uani 0.4 1 d . . P A 2
H36D H 0.800290 0.679693 0.754402 0.073 Uiso 0.4 1 calc R U P A 2
H36E H 0.860618 0.701648 0.701367 0.073 Uiso 0.4 1 calc R U P A 2
H36F H 0.798832 0.744958 0.725634 0.073 Uiso 0.4 1 calc R U P A 2
C37' C 0.8171(15) 0.7519(13) 0.561(2) 0.055(8) Uani 0.4 1 d . . P A 2
H37D H 0.804416 0.761874 0.512240 0.082 Uiso 0.4 1 calc R U P A 2
H37E H 0.816035 0.787011 0.589897 0.082 Uiso 0.4 1 calc R U P A 2
H37F H 0.864926 0.735152 0.561738 0.082 Uiso 0.4 1 calc R U P A 2
C38' C 0.7029(16) 0.6875(12) 0.4663(16) 0.045(6) Uani 0.4 1 d . . P A 2
H38D H 0.667339 0.659362 0.450569 0.067 Uiso 0.4 1 calc R U P A 2
H38E H 0.684998 0.726970 0.458682 0.067 Uiso 0.4 1 calc R U P A 2
H38F H 0.746910 0.682069 0.439518 0.067 Uiso 0.4 1 calc R U P A 2
C39' C 0.6380(14) 0.5848(11) 0.5579(17) 0.041(7) Uani 0.4 1 d . . P A 2
H39D H 0.627237 0.593487 0.508610 0.062 Uiso 0.4 1 calc R U P A 2
H39E H 0.663063 0.547585 0.560909 0.062 Uiso 0.4 1 calc R U P A 2
H39F H 0.593704 0.582564 0.584857 0.062 Uiso 0.4 1 calc R U P A 2
C40' C 0.7082(16) 0.5928(12) 0.7113(18) 0.052(8) Uani 0.4 1 d . . P A 2
H40D H 0.731498 0.612626 0.750671 0.078 Uiso 0.4 1 calc R U P A 2
H40E H 0.659652 0.582227 0.724800 0.078 Uiso 0.4 1 calc R U P A 2
H40F H 0.734894 0.557687 0.699258 0.078 Uiso 0.4 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 C66 2.569(11) . ?
U1 N4 2.569(8) . ?
U1 C77 2.621(8) . ?
U1 C23 2.751(10) . ?
U1 C1 2.754(9) . ?
U1 C22 2.757(10) . ?
U1 C5 2.759(9) . ?
U1 C21 2.765(9) . ?
U1 C24 2.768(10) . ?
U1 C25 2.777(10) . ?
U1 C2 2.808(9) . ?
U1 C4 2.826(9) . ?
U2 N6 2.598(10) . ?
U2 C71 2.615(11) . ?
U2 C76 2.644(9) . ?
U2 C34 2.742(17) . ?
U2 C32 2.749(17) . ?
U2 C31 2.756(15) . ?
U2 C15 2.764(13) . ?
U2 C35 2.769(10) . ?
U2 C13 2.771(11) . ?
U2 C14 2.794(11) . ?
U2 C11 2.797(13) . ?
U2 C34' 2.80(2) . ?
U3 N5 2.585(8) . ?
U3 C78 2.610(11) . ?
U3 C61 2.638(11) . ?
U3 C51 2.732(10) . ?
U3 C52 2.743(11) . ?
U3 C44 2.775(11) . ?
U3 C53 2.773(12) . ?
U3 C42 2.780(12) . ?
U3 C43 2.781(11) . ?
U3 C41 2.782(11) . ?
U3 C45 2.783(11) . ?
U3 C55 2.798(12) . ?
C61 N1 1.138(14) . ?
C66 N2 1.147(14) . ?
C71 N3 1.147(13) . ?
N4 C76 1.142(11) . ?
N5 C77 1.163(10) . ?
N6 C78 1.160(13) . ?
C1S C2S 1.08(5) . ?
C5S C4S 1.08(5) . ?
C4S C3S 1.51(8) . ?
C3S C2S 1.21(6) . ?
C1 C5 1.408(14) . ?
C1 C2 1.419(14) . ?
C1 C6 1.514(14) . ?
C2 C3 1.419(13) . ?
C2 C7 1.505(13) . ?
C3 C4 1.405(13) . ?
C3 C8 1.510(14) . ?
C4 C5 1.408(13) . ?
C4 C9 1.511(13) . ?
C5 C10 1.511(14) . ?
C11 C15 1.40(2) . ?
C11 C12 1.41(2) . ?
C11 C16 1.516(18) . ?
C12 C13 1.429(16) . ?
C12 C17 1.52(2) . ?
C13 C14 1.434(17) . ?
C13 C18 1.501(15) . ?
C14 C15 1.426(16) . ?
C14 C19 1.502(17) . ?
C15 C20 1.51(2) . ?
C21 C25 1.399(14) . ?
C21 C22 1.439(14) . ?
C21 C26 1.501(14) . ?
C22 C23 1.398(14) . ?
C22 C27 1.500(14) . ?
C23 C24 1.435(15) . ?
C23 C28 1.507(15) . ?
C24 C25 1.433(16) . ?
C24 C29 1.504(16) . ?
C25 C30 1.482(15) . ?
C41 C42 1.376(18) . ?
C41 C45 1.402(16) . ?
C41 C46 1.493(17) . ?
C42 C43 1.398(19) . ?
C42 C47 1.538(18) . ?
C43 C44 1.426(18) . ?
C43 C48 1.55(2) . ?
C44 C45 1.416(17) . ?
C44 C49 1.524(16) . ?
C45 C50 1.507(17) . ?
C51 C55 1.406(16) . ?
C51 C52 1.425(18) . ?
C51 C56 1.525(18) . ?
C52 C53 1.412(15) . ?
C52 C57 1.492(16) . ?
C53 C54 1.405(19) . ?
C53 C58 1.54(2) . ?
C54 C55 1.40(2) . ?
C54 C59 1.511(17) . ?
C55 C60 1.52(2) . ?
N1 C62 1.471(15) . ?
C62 C64 1.494(19) . ?
C62 C65 1.51(2) . ?
C62 C63 1.52(2) . ?
N2 C67 1.457(16) . ?
C67 C69 1.48(3) . ?
C67 C68 1.52(2) . ?
C67 C70 1.55(3) . ?
N3 C72 1.463(13) . ?
C72 C74 1.483(17) . ?
C72 C73 1.506(16) . ?
C72 C75 1.529(17) . ?
C35 C34' 1.21(3) . ?
C35 C33 1.24(2) . ?
C35 C34 1.47(2) . ?
C35 C40' 1.49(3) . ?
C35 C40 1.64(2) . ?
C35 C31' 1.68(3) . ?
C31 C33 1.38(2) . ?
C31 C32 1.45(2) . ?
C31 C36 1.49(2) . ?
C32 C37 1.43(3) . ?
C32 C34 1.44(3) . ?
C33 C38 1.51(2) . ?
C34 C39 1.45(3) . ?
C31' C32' 1.31(4) . ?
C31' C36' 1.49(4) . ?
C32' C33' 1.40(4) . ?
C32' C37' 1.53(4) . ?
C33' C34' 1.48(4) . ?
C33' C38' 1.51(4) . ?
C34' C39' 1.55(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C66 U1 N4 140.9(3) . . ?
C66 U1 C77 68.9(3) . . ?
N4 U1 C77 72.5(3) . . ?
C66 U1 C23 77.8(3) . . ?
N4 U1 C23 124.5(3) . . ?
C77 U1 C23 113.3(3) . . ?
C66 U1 C1 103.5(3) . . ?
N4 U1 C1 80.6(3) . . ?
C77 U1 C1 105.1(3) . . ?
C23 U1 C1 138.7(3) . . ?
C66 U1 C22 107.0(3) . . ?
N4 U1 C22 101.2(3) . . ?
C77 U1 C22 127.8(3) . . ?
C23 U1 C22 29.4(3) . . ?
C1 U1 C22 125.3(3) . . ?
C66 U1 C5 118.3(3) . . ?
N4 U1 C5 84.4(3) . . ?
C77 U1 C5 133.3(3) . . ?
C23 U1 C5 113.3(3) . . ?
C1 U1 C5 29.6(3) . . ?
C22 U1 C5 95.7(3) . . ?
C66 U1 C21 119.6(3) . . ?
N4 U1 C21 75.6(3) . . ?
C77 U1 C21 104.1(3) . . ?
C23 U1 C21 49.0(3) . . ?
C1 U1 C21 134.2(3) . . ?
C22 U1 C21 30.2(3) . . ?
C5 U1 C21 108.7(3) . . ?
C66 U1 C24 71.1(4) . . ?
N4 U1 C24 111.0(3) . . ?
C77 U1 C24 83.8(3) . . ?
C23 U1 C24 30.1(3) . . ?
C1 U1 C24 167.4(3) . . ?
C22 U1 C24 49.2(3) . . ?
C5 U1 C24 142.9(3) . . ?
C21 U1 C24 48.7(3) . . ?
C66 U1 C25 96.9(4) . . ?
N4 U1 C25 81.4(3) . . ?
C77 U1 C25 78.8(3) . . ?
C23 U1 C25 49.5(3) . . ?
C1 U1 C25 159.3(3) . . ?
C22 U1 C25 49.4(3) . . ?
C5 U1 C25 137.9(3) . . ?
C21 U1 C25 29.2(3) . . ?
C24 U1 C25 29.9(3) . . ?
C66 U1 C2 74.6(3) . . ?
N4 U1 C2 106.7(3) . . ?
C77 U1 C2 99.8(3) . . ?
C23 U1 C2 124.7(3) . . ?
C1 U1 C2 29.5(3) . . ?
C22 U1 C2 130.2(3) . . ?
C5 U1 C2 48.5(3) . . ?
C21 U1 C2 155.4(3) . . ?
C24 U1 C2 141.4(3) . . ?
C25 U1 C2 171.1(3) . . ?
C66 U1 C4 97.1(3) . . ?
N4 U1 C4 112.7(3) . . ?
C77 U1 C4 147.7(3) . . ?
C23 U1 C4 90.5(3) . . ?
C1 U1 C4 48.2(3) . . ?
C22 U1 C4 83.5(3) . . ?
C5 U1 C4 29.2(3) . . ?
C21 U1 C4 108.0(3) . . ?
C24 U1 C4 120.1(3) . . ?
C25 U1 C4 132.9(3) . . ?
C2 U1 C4 47.9(3) . . ?
N6 U2 C71 139.4(3) . . ?
N6 U2 C76 71.6(3) . . ?
C71 U2 C76 68.7(3) . . ?
N6 U2 C34 79.2(4) . . ?
C71 U2 C34 105.6(5) . . ?
C76 U2 C34 109.2(4) . . ?
N6 U2 C32 104.4(4) . . ?
C71 U2 C32 75.4(5) . . ?
C76 U2 C32 101.2(4) . . ?
C34 U2 C32 30.4(6) . . ?
N6 U2 C31 128.3(4) . . ?
C71 U2 C31 70.5(4) . . ?
C76 U2 C31 123.5(4) . . ?
C34 U2 C31 49.2(5) . . ?
C32 U2 C31 30.4(5) . . ?
N6 U2 C15 79.9(4) . . ?
C71 U2 C15 121.5(4) . . ?
C76 U2 C15 109.2(4) . . ?
C34 U2 C15 127.1(5) . . ?
C32 U2 C15 148.8(5) . . ?
C31 U2 C15 125.1(5) . . ?
N6 U2 C35 89.8(3) . . ?
C71 U2 C35 115.4(3) . . ?
C76 U2 C35 139.9(3) . . ?
C34 U2 C35 30.9(5) . . ?
C32 U2 C35 48.3(5) . . ?
C31 U2 C35 45.0(4) . . ?
C15 U2 C35 101.6(4) . . ?
N6 U2 C13 107.0(3) . . ?
C71 U2 C13 74.7(4) . . ?
C76 U2 C13 80.1(3) . . ?
C34 U2 C13 170.3(4) . . ?
C32 U2 C13 147.2(5) . . ?
C31 U2 C13 123.6(4) . . ?
C15 U2 C13 49.0(4) . . ?
C35 U2 C13 140.0(4) . . ?
N6 U2 C14 79.3(3) . . ?
C71 U2 C14 102.8(3) . . ?
C76 U2 C14 81.1(3) . . ?
C34 U2 C14 151.6(5) . . ?
C32 U2 C14 176.1(4) . . ?
C31 U2 C14 145.8(5) . . ?
C15 U2 C14 29.7(3) . . ?
C35 U2 C14 131.1(4) . . ?
C13 U2 C14 29.9(3) . . ?
N6 U2 C11 107.5(4) . . ?
C71 U2 C11 103.0(4) . . ?
C76 U2 C11 126.9(3) . . ?
C34 U2 C11 123.1(5) . . ?
C32 U2 C11 128.3(5) . . ?
C31 U2 C11 99.2(5) . . ?
C15 U2 C11 29.2(5) . . ?
C35 U2 C11 92.2(4) . . ?
C13 U2 C11 48.4(3) . . ?
C14 U2 C11 48.4(4) . . ?
N6 U2 C34' 72.5(6) . . ?
C71 U2 C34' 117.5(6) . . ?
C76 U2 C34' 115.2(6) . . ?
C15 U2 C34' 115.0(6) . . ?
C35 U2 C34' 25.2(6) . . ?
C13 U2 C34' 162.6(6) . . ?
C14 U2 C34' 139.6(6) . . ?
C11 U2 C34' 114.5(6) . . ?
N5 U3 C78 72.8(3) . . ?
N5 U3 C61 141.8(3) . . ?
C78 U3 C61 69.1(3) . . ?
N5 U3 C51 78.7(3) . . ?
C78 U3 C51 121.7(4) . . ?
C61 U3 C51 119.0(4) . . ?
N5 U3 C52 75.6(3) . . ?
C78 U3 C52 92.9(4) . . ?
C61 U3 C52 102.6(4) . . ?
C51 U3 C52 30.2(4) . . ?
N5 U3 C44 113.0(3) . . ?
C78 U3 C44 93.7(3) . . ?
C61 U3 C44 73.4(4) . . ?
C51 U3 C44 144.5(4) . . ?
C52 U3 C44 170.4(4) . . ?
N5 U3 C53 102.9(3) . . ?
C78 U3 C53 89.9(4) . . ?
C61 U3 C53 74.0(4) . . ?
C51 U3 C53 48.7(4) . . ?
C52 U3 C53 29.7(3) . . ?
C44 U3 C53 143.4(4) . . ?
N5 U3 C42 101.5(4) . . ?
C78 U3 C42 137.0(4) . . ?
C61 U3 C42 108.4(4) . . ?
C51 U3 C42 97.7(4) . . ?
C52 U3 C42 127.8(4) . . ?
C44 U3 C42 48.1(4) . . ?
C53 U3 C42 131.9(4) . . ?
N5 U3 C43 125.6(4) . . ?
C78 U3 C43 122.3(4) . . ?
C61 U3 C43 79.5(4) . . ?
C51 U3 C43 115.7(4) . . ?
C52 U3 C43 141.7(4) . . ?
C44 U3 C43 29.7(4) . . ?
C53 U3 C43 126.6(4) . . ?
C42 U3 C43 29.1(4) . . ?
N5 U3 C41 77.4(3) . . ?
C78 U3 C41 114.0(3) . . ?
C61 U3 C41 121.6(4) . . ?
C51 U3 C41 107.7(4) . . ?
C52 U3 C41 133.7(4) . . ?
C44 U3 C41 48.5(3) . . ?
C53 U3 C41 154.5(4) . . ?
C42 U3 C41 28.6(4) . . ?
C43 U3 C41 48.3(4) . . ?
N5 U3 C45 83.9(3) . . ?
C78 U3 C45 89.6(3) . . ?
C61 U3 C45 99.0(3) . . ?
C51 U3 C45 136.6(4) . . ?
C52 U3 C45 157.6(3) . . ?
C44 U3 C45 29.5(3) . . ?
C53 U3 C45 172.7(3) . . ?
C42 U3 C45 47.6(4) . . ?
C43 U3 C45 48.5(4) . . ?
C41 U3 C45 29.2(3) . . ?
N5 U3 C55 107.3(3) . . ?
C78 U3 C55 137.7(4) . . ?
C61 U3 C55 98.4(4) . . ?
C51 U3 C55 29.4(3) . . ?
C52 U3 C55 49.0(4) . . ?
C44 U3 C55 122.2(4) . . ?
C53 U3 C55 48.1(5) . . ?
C42 U3 C55 85.2(5) . . ?
C43 U3 C55 92.7(4) . . ?
C41 U3 C55 107.0(5) . . ?
C45 U3 C55 132.7(4) . . ?
N1 C61 U3 175.4(10) . . ?
N2 C66 U1 176.3(11) . . ?
N3 C71 U2 177.8(10) . . ?
C76 N4 U1 167.6(8) . . ?
C77 N5 U3 170.1(9) . . ?
C78 N6 U2 171.3(9) . . ?
C5S C4S C3S 157(7) . . ?
C2S C3S C4S 146(8) . . ?
C1S C2S C3S 159(8) . . ?
C5 C1 C2 108.0(9) . . ?
C5 C1 C6 126.1(9) . . ?
C2 C1 C6 125.7(9) . . ?
C5 C1 U1 75.4(5) . . ?
C2 C1 U1 77.3(6) . . ?
C6 C1 U1 118.1(6) . . ?
C1 C2 C3 107.5(8) . . ?
C1 C2 C7 126.6(9) . . ?
C3 C2 C7 125.6(9) . . ?
C1 C2 U1 73.1(5) . . ?
C3 C2 U1 76.8(5) . . ?
C7 C2 U1 121.3(7) . . ?
C4 C3 C2 108.1(9) . . ?
C4 C3 C8 124.4(9) . . ?
C2 C3 C8 126.8(8) . . ?
C4 C3 U1 75.1(5) . . ?
C2 C3 U1 74.2(5) . . ?
C8 C3 U1 124.4(7) . . ?
C3 C4 C5 108.2(9) . . ?
C3 C4 C9 123.8(9) . . ?
C5 C4 C9 126.2(10) . . ?
C3 C4 U1 76.2(5) . . ?
C5 C4 U1 72.8(5) . . ?
C9 C4 U1 129.2(7) . . ?
C4 C5 C1 108.2(9) . . ?
C4 C5 C10 125.7(9) . . ?
C1 C5 C10 126.0(9) . . ?
C4 C5 U1 78.1(5) . . ?
C1 C5 U1 75.0(5) . . ?
C10 C5 U1 116.8(6) . . ?
C15 C11 C12 109.4(11) . . ?
C15 C11 C16 126.2(16) . . ?
C12 C11 C16 123.4(16) . . ?
C15 C11 U2 74.1(7) . . ?
C12 C11 U2 75.8(8) . . ?
C16 C11 U2 126.0(11) . . ?
C11 C12 C13 107.3(13) . . ?
C11 C12 C17 127.6(12) . . ?
C13 C12 C17 124.8(12) . . ?
C11 C12 U2 75.1(7) . . ?
C13 C12 U2 73.8(6) . . ?
C17 C12 U2 121.5(10) . . ?
C12 C13 C14 108.1(11) . . ?
C12 C13 C18 127.0(11) . . ?
C14 C13 C18 124.3(10) . . ?
C12 C13 U2 76.5(7) . . ?
C14 C13 U2 75.9(6) . . ?
C18 C13 U2 120.9(7) . . ?
C15 C14 C13 106.9(12) . . ?
C15 C14 C19 125.2(12) . . ?
C13 C14 C19 127.9(10) . . ?
C15 C14 U2 74.0(7) . . ?
C13 C14 U2 74.2(6) . . ?
C19 C14 U2 118.8(7) . . ?
C11 C15 C14 108.3(12) . . ?
C11 C15 C20 126.8(13) . . ?
C14 C15 C20 124.4(15) . . ?
C11 C15 U2 76.7(8) . . ?
C14 C15 U2 76.3(7) . . ?
C20 C15 U2 119.8(8) . . ?
C25 C21 C22 109.1(9) . . ?
C25 C21 C26 126.1(10) . . ?
C22 C21 C26 124.4(9) . . ?
C25 C21 U1 75.9(6) . . ?
C22 C21 U1 74.6(5) . . ?
C26 C21 U1 121.7(6) . . ?
C23 C22 C21 107.4(9) . . ?
C23 C22 C27 127.6(10) . . ?
C21 C22 C27 123.8(9) . . ?
C23 C22 U1 75.0(6) . . ?
C21 C22 U1 75.2(5) . . ?
C27 C22 U1 125.4(7) . . ?
C22 C23 C24 108.5(10) . . ?
C22 C23 C28 126.2(10) . . ?
C24 C23 C28 125.1(10) . . ?
C22 C23 U1 75.5(6) . . ?
C24 C23 U1 75.6(6) . . ?
C28 C23 U1 120.2(7) . . ?
C25 C24 C23 107.6(9) . . ?
C25 C24 C29 124.9(11) . . ?
C23 C24 C29 126.8(11) . . ?
C25 C24 U1 75.4(6) . . ?
C23 C24 U1 74.3(6) . . ?
C29 C24 U1 123.8(8) . . ?
C21 C25 C24 107.4(9) . . ?
C21 C25 C30 125.9(11) . . ?
C24 C25 C30 126.6(11) . . ?
C21 C25 U1 74.9(5) . . ?
C24 C25 U1 74.7(6) . . ?
C30 C25 U1 117.7(7) . . ?
C42 C41 C45 107.7(11) . . ?
C42 C41 C46 126.2(12) . . ?
C45 C41 C46 125.7(13) . . ?
C42 C41 U3 75.6(8) . . ?
C45 C41 U3 75.5(7) . . ?
C46 C41 U3 120.1(8) . . ?
C41 C42 C43 110.2(11) . . ?
C41 C42 C47 123.9(14) . . ?
C43 C42 C47 124.7(14) . . ?
C41 C42 U3 75.7(7) . . ?
C43 C42 U3 75.5(7) . . ?
C47 C42 U3 125.7(10) . . ?
C42 C43 C44 106.6(11) . . ?
C42 C43 C48 128.5(14) . . ?
C44 C43 C48 124.8(14) . . ?
C42 C43 U3 75.4(7) . . ?
C44 C43 U3 74.9(6) . . ?
C48 C43 U3 117.7(10) . . ?
C45 C44 C43 107.2(10) . . ?
C45 C44 C49 125.6(12) . . ?
C43 C44 C49 126.5(12) . . ?
C45 C44 U3 75.6(6) . . ?
C43 C44 U3 75.4(7) . . ?
C49 C44 U3 122.6(8) . . ?
C41 C45 C44 108.2(11) . . ?
C41 C45 C50 125.7(12) . . ?
C44 C45 C50 126.1(11) . . ?
C41 C45 U3 75.4(7) . . ?
C44 C45 U3 74.9(7) . . ?
C50 C45 U3 117.7(7) . . ?
C55 C51 C52 108.6(12) . . ?
C55 C51 C56 126.0(14) . . ?
C52 C51 C56 125.3(11) . . ?
C55 C51 U3 77.9(7) . . ?
C52 C51 U3 75.3(6) . . ?
C56 C51 U3 116.4(8) . . ?
C53 C52 C51 106.4(11) . . ?
C53 C52 C57 126.3(13) . . ?
C51 C52 C57 127.1(11) . . ?
C53 C52 U3 76.4(6) . . ?
C51 C52 U3 74.5(7) . . ?
C57 C52 U3 119.1(7) . . ?
C54 C53 C52 109.0(13) . . ?
C54 C53 C58 126.9(12) . . ?
C52 C53 C58 123.9(13) . . ?
C54 C53 U3 76.9(7) . . ?
C52 C53 U3 74.0(7) . . ?
C58 C53 U3 119.4(8) . . ?
C55 C54 C53 108.1(11) . . ?
C55 C54 C59 124.8(14) . . ?
C53 C54 C59 126.5(15) . . ?
C55 C54 U3 75.0(7) . . ?
C53 C54 U3 73.9(7) . . ?
C59 C54 U3 124.2(8) . . ?
C54 C55 C51 108.0(13) . . ?
C54 C55 C60 124.9(13) . . ?
C51 C55 C60 125.6(15) . . ?
C54 C55 U3 76.1(7) . . ?
C51 C55 U3 72.7(6) . . ?
C60 C55 U3 128.2(11) . . ?
C61 N1 C62 177.8(14) . . ?
N1 C62 C64 107.1(10) . . ?
N1 C62 C65 106.9(10) . . ?
C64 C62 C65 110.8(14) . . ?
N1 C62 C63 105.9(12) . . ?
C64 C62 C63 113.2(12) . . ?
C65 C62 C63 112.4(11) . . ?
C66 N2 C67 179.6(19) . . ?
N2 C67 C69 108.1(17) . . ?
N2 C67 C68 105.2(12) . . ?
C69 C67 C68 112.6(18) . . ?
N2 C67 C70 106.6(13) . . ?
C69 C67 C70 113.8(16) . . ?
C68 C67 C70 110.0(19) . . ?
C71 N3 C72 177.2(11) . . ?
N3 C72 C74 108.9(9) . . ?
N3 C72 C73 106.1(9) . . ?
C74 C72 C73 113.5(11) . . ?
N3 C72 C75 106.9(9) . . ?
C74 C72 C75 109.9(13) . . ?
C73 C72 C75 111.4(12) . . ?
N4 C76 U2 177.8(8) . . ?
N5 C77 U1 173.0(9) . . ?
N6 C78 U3 174.7(9) . . ?
C33 C35 C34 115.7(15) . . ?
C34' C35 C40' 141(2) . . ?
C33 C35 C40 127.9(16) . . ?
C34 C35 C40 116.3(15) . . ?
C34' C35 C31' 103.5(18) . . ?
C40' C35 C31' 113.4(18) . . ?
C34' C35 U2 78.7(12) . . ?
C33 C35 U2 79.3(9) . . ?
C34 C35 U2 73.5(8) . . ?
C40' C35 U2 122.0(15) . . ?
C40 C35 U2 113.1(9) . . ?
C31' C35 U2 75.5(8) . . ?
C33 C31 C32 110.2(16) . . ?
C33 C31 C36 125.9(16) . . ?
C32 C31 C36 122.4(17) . . ?
C33 C31 U2 78.1(10) . . ?
C32 C31 U2 74.5(9) . . ?
C36 C31 U2 125.3(11) . . ?
C37 C32 C34 125.1(17) . . ?
C37 C32 C31 129.5(18) . . ?
C34 C32 C31 105.0(15) . . ?
C37 C32 U2 121.0(12) . . ?
C34 C32 U2 74.5(10) . . ?
C31 C32 U2 75.1(9) . . ?
C35 C33 C31 107.2(15) . . ?
C35 C33 C38 129.6(17) . . ?
C31 C33 C38 122.0(17) . . ?
C35 C33 U2 75.0(9) . . ?
C31 C33 U2 73.2(9) . . ?
C38 C33 U2 126.9(11) . . ?
C32 C34 C39 124(2) . . ?
C32 C34 C35 101.8(14) . . ?
C39 C34 C35 133(2) . . ?
C32 C34 U2 75.1(10) . . ?
C39 C34 U2 121.7(12) . . ?
C35 C34 U2 75.6(8) . . ?
C32' C31' C36' 128(2) . . ?
C32' C31' C35 103(2) . . ?
C36' C31' C35 129(2) . . ?
C32' C31' U2 78.3(14) . . ?
C36' C31' U2 115.2(17) . . ?
C35 C31' U2 69.9(8) . . ?
C31' C32' C33' 114(2) . . ?
C31' C32' C37' 124(3) . . ?
C33' C32' C37' 120(3) . . ?
C31' C32' U2 75.4(15) . . ?
C33' C32' U2 77.5(14) . . ?
C37' C32' U2 126.5(17) . . ?
C32' C33' C34' 103(2) . . ?
C32' C33' C38' 131(2) . . ?
C34' C33' C38' 126(2) . . ?
C32' C33' U2 74.6(14) . . ?
C34' C33' U2 70.4(13) . . ?
C38' C33' U2 120.0(15) . . ?
C35 C34' C33' 116(2) . . ?
C35 C34' C39' 121(2) . . ?
C33' C34' C39' 122(2) . . ?
C35 C34' U2 76.1(13) . . ?
C33' C34' U2 79.8(13) . . ?
C39' C34' U2 121.0(16) . . ?

_refine_diff_density_max         2.194
_refine_diff_density_min         -1.208
_refine_diff_density_rms         0.147


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Pentane'
####################################################################### 
# 
# 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_pr4143
_database_code_depnum_ccdc_archive 'CCDC 1828736'
_audit_update_record             
;
2018-03-09 deposited with the CCDC.
2018-05-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT412_pr4143              
;
PROBLEM: Short Intra XH3 .. XHn     H21C     ..H20F             1.66 Ang.
RESPONSE: Disorder of the ligands causes an interaction between two unrelated hydrogen atoms
;
_vrf_PLAT220_pr4143              
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        8.9 Ratio
RESPONSE: Disorder of the ligands 
;
_vrf_PLAT242_pr4143              
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Si1 Check
RESPONSE: Disorder of the ligands 
;
_vrf_PLAT242_pr4143_2            
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Si2 Check
RESPONSE: Disorder of the ligands 
;
# Added during the CSD deposition process: Friday 09 March 2018 10:52 PM
# end Validation Reply Form

_audit_creation_date             2018-03-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C26 H48 N2 Si2 U'
_chemical_formula_sum            'C26 H48 N2 Si2 U'
_chemical_formula_weight         682.87
_chemical_absolute_configuration ad
_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'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'

_cell_length_a                   13.2573(14)
_cell_length_b                   14.8359(16)
_cell_length_c                   15.4478(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3038.3(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.45
_exptl_absorpt_coefficient_mu    5.436
_exptl_absorpt_correction_T_max  0.3343
_exptl_absorpt_correction_T_min  0.1999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1289 before and 0.0495 after correction. The Ratio of minimum to maximum transmission is 0.5980. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24124
_diffrn_reflns_theta_full        28.24
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         2.45
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                7236
_reflns_number_total             7482
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.005
_refine_diff_density_min         -0.974
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.019(9)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         7482
_refine_ls_number_restraints     312
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0250
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0301P)²+4.0732P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0628
_refine_ls_wR_factor_ref         0.0636
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(C14') \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3. Others
 Sof(C1')=Sof(C2')=Sof(C3')=Sof(C4')=Sof(C5')=Sof(C6')=Sof(H6'A)=Sof(H6'B)=
 Sof(H6'C)=Sof(C7')=Sof(H7'A)=Sof(H7'B)=Sof(H7'C)=Sof(C8')=Sof(H8'A)=Sof(H8'B)=
 Sof(H8'C)=Sof(C9')=Sof(H9'A)=Sof(H9'B)=Sof(H9'C)=Sof(C10')=Sof(H10D)=Sof(H10E)=
 Sof(H10F)=1-FVAR(1)
 Sof(C1)=Sof(C2)=Sof(C3)=Sof(C4)=Sof(C5)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=
 Sof(H9A)=Sof(H9B)=Sof(H9C)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(1)
 Sof(C11')=Sof(C12')=Sof(C13')=Sof(C14')=Sof(C15')=Sof(C16')=Sof(H16D)=
 Sof(H16E)=Sof(H16F)=Sof(C17')=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C18')=
 Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(C19')=Sof(H19D)=Sof(H19E)=Sof(H19F)=
 Sof(C20')=Sof(H20D)=Sof(H20E)=Sof(H20F)=1-FVAR(2)
 Sof(C11)=Sof(C12)=Sof(C13)=Sof(C14)=Sof(C15)=Sof(C16)=Sof(H16A)=Sof(H16B)=
 Sof(H16C)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C18)=Sof(H18A)=Sof(H18B)=
 Sof(H18C)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C20)=Sof(H20A)=Sof(H20B)=
 Sof(H20C)=FVAR(2)
4.a Me refined with riding coordinates:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C6'(H6'A,H6'B,H6'C), C7'(H7'A,H7'B,H7'C), C8'(H8'A,H8'B,H8'C),
 C9'(H9'A,H9'B,H9'C), C10'(H10D,H10E,H10F), C16'(H16D,H16E,H16F), C17'(H17D,
 H17E,H17F), C18'(H18D,H18E,H18F), C19'(H19D,H19E,H19F), C20'(H20D,H20E,H20F)
4.b Cp* refined as free rotating group:
 C1(C2,C3,C4,C5,C6,C7,C8,C9,C10), C11(C12,C13,C14,C15,C16,C17,C18,C19,C20),
 C1'(C2',C3',C4',C5',C6',C7',C8',C9',C10'), C11'(C12',C13',C14',C15',C16',C17',
 C18',C19',C20')
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
U1 U 0.280483(10) 0.760648(9) 0.702077(9) 0.02150(5) Uani 1 d . . . .
Si1 Si 0.41280(13) 0.74247(12) 0.90946(10) 0.0474(4) Uani 1 d . . . .
Si2 Si 0.14815(16) 0.54584(11) 0.73655(13) 0.0533(4) Uani 1 d . . . .
N1 N 0.3565(3) 0.7632(3) 0.8100(3) 0.0364(9) Uani 1 d A . . .
N2 N 0.2069(3) 0.6469(3) 0.7133(3) 0.0344(9) Uani 1 d A . . .
C1 C 0.4231(4) 0.6582(3) 0.6183(3) 0.042(2) Uani 0.687(10) d A 1 . .
C2 C 0.3493(3) 0.6767(4) 0.5540(3) 0.045(2) Uani 0.687(10) d A 1 G .
C3 C 0.3549(4) 0.7698(4) 0.5334(3) 0.051(3) Uani 0.687(10) d A 1 G .
C4 C 0.4321(4) 0.8089(3) 0.5849(3) 0.047(3) Uani 0.687(10) d A 1 G .
C5 C 0.4742(3) 0.7399(4) 0.6373(3) 0.046(2) Uani 0.687(10) d A 1 G .
C6 C 0.4436(7) 0.5676(4) 0.6591(5) 0.104(6) Uani 0.687(10) d A 1 G .
H6A H 0.4982 0.5734 0.7015 0.155 Uiso 0.687(10) calc A 1 R .
H6B H 0.4633 0.5244 0.6142 0.155 Uiso 0.687(10) calc A 1 R .
H6C H 0.3825 0.5461 0.6882 0.155 Uiso 0.687(10) calc A 1 R .
C7 C 0.2776(5) 0.6091(6) 0.5146(6) 0.131(7) Uani 0.687(10) d A 1 G .
H7A H 0.2347 0.6394 0.4719 0.196 Uiso 0.687(10) calc A 1 R .
H7B H 0.2354 0.5829 0.5602 0.196 Uiso 0.687(10) calc A 1 R .
H7C H 0.3162 0.5613 0.4861 0.196 Uiso 0.687(10) calc A 1 R .
C8 C 0.2901(6) 0.8187(7) 0.4681(4) 0.145(7) Uani 0.687(10) d A 1 G .
H8A H 0.2428 0.7761 0.4416 0.217 Uiso 0.687(10) calc A 1 R .
H8B H 0.3331 0.8450 0.4232 0.217 Uiso 0.687(10) calc A 1 R .
H8C H 0.2523 0.8666 0.4973 0.217 Uiso 0.687(10) calc A 1 R .
C9 C 0.4638(7) 0.9066(3) 0.5840(6) 0.119(7) Uani 0.687(10) d A 1 G .
H9A H 0.5186 0.9157 0.6256 0.179 Uiso 0.687(10) calc A 1 R .
H9B H 0.4062 0.9446 0.5999 0.179 Uiso 0.687(10) calc A 1 R .
H9C H 0.4870 0.9229 0.5258 0.179 Uiso 0.687(10) calc A 1 R .
C10 C 0.5586(4) 0.7514(7) 0.7020(4) 0.111(6) Uani 0.687(10) d A 1 G .
H10A H 0.5732 0.6933 0.7294 0.166 Uiso 0.687(10) calc A 1 R .
H10B H 0.5383 0.7951 0.7463 0.166 Uiso 0.687(10) calc A 1 R .
H10C H 0.6191 0.7734 0.6722 0.166 Uiso 0.687(10) calc A 1 R .
C11 C 0.1253(3) 0.8475(3) 0.7784(2) 0.0289(19) Uani 0.684(8) d A 1 . .
C12 C 0.0866(3) 0.8306(3) 0.6943(3) 0.0322(19) Uani 0.684(8) d A 1 G .
C13 C 0.1355(3) 0.8899(3) 0.6356(2) 0.036(2) Uani 0.684(8) d A 1 G .
C14 C 0.2045(3) 0.9435(2) 0.6835(3) 0.0339(19) Uani 0.684(8) d A 1 G .
C15 C 0.1982(3) 0.9173(3) 0.7718(2) 0.0288(18) Uani 0.684(8) d A 1 G .
C16 C 0.0944(5) 0.7997(4) 0.8605(3) 0.072(4) Uani 0.684(8) d A 1 G .
H16A H 0.1326 0.8243 0.9095 0.109 Uiso 0.684(8) calc A 1 R .
H16B H 0.1085 0.7352 0.8549 0.109 Uiso 0.684(8) calc A 1 R .
H16C H 0.0221 0.8087 0.8705 0.109 Uiso 0.684(8) calc A 1 R .
C17 C 0.0073(4) 0.7616(4) 0.6712(5) 0.088(4) Uani 0.684(8) d A 1 G .
H17A H -0.0058 0.7637 0.6088 0.132 Uiso 0.684(8) calc A 1 R .
H17B H -0.0551 0.7749 0.7028 0.132 Uiso 0.684(8) calc A 1 R .
H17C H 0.0313 0.7013 0.6872 0.132 Uiso 0.684(8) calc A 1 R .
C18 C 0.1174(5) 0.8951(5) 0.5393(2) 0.092(5) Uani 0.684(8) d A 1 G .
H18A H 0.1609 0.9416 0.5141 0.138 Uiso 0.684(8) calc A 1 R .
H18B H 0.0466 0.9103 0.5284 0.138 Uiso 0.684(8) calc A 1 R .
H18C H 0.1329 0.8367 0.5128 0.138 Uiso 0.684(8) calc A 1 R .
C19 C 0.2725(4) 1.0157(3) 0.6470(4) 0.089(4) Uani 0.684(8) d A 1 G .
H19A H 0.2621 1.0203 0.5844 0.133 Uiso 0.684(8) calc A 1 R .
H19B H 0.3430 1.0000 0.6587 0.133 Uiso 0.684(8) calc A 1 R .
H19C H 0.2567 1.0736 0.6743 0.133 Uiso 0.684(8) calc A 1 R .
C20 C 0.2583(5) 0.9568(4) 0.8456(3) 0.084(4) Uani 0.684(8) d A 1 G .
H20A H 0.3032 1.0039 0.8234 0.126 Uiso 0.684(8) calc A 1 R .
H20B H 0.2986 0.9092 0.8728 0.126 Uiso 0.684(8) calc A 1 R .
H20C H 0.2123 0.9828 0.8884 0.126 Uiso 0.684(8) calc A 1 R .
C21 C 0.3191(9) 0.7448(12) 0.9988(6) 0.150(5) Uani 1 d A . . .
H21A H 0.3532 0.7329 1.0539 0.225 Uiso 1 calc . . R .
H21B H 0.2677 0.6985 0.9887 0.225 Uiso 1 calc . . R .
H21C H 0.2869 0.8043 1.0010 0.225 Uiso 1 calc . . R .
C22 C 0.4673(12) 0.6319(7) 0.9127(7) 0.130(5) Uani 1 d A . . .
H22A H 0.4985 0.6220 0.9694 0.195 Uiso 1 calc . . R .
H22B H 0.5187 0.6267 0.8674 0.195 Uiso 1 calc . . R .
H22C H 0.4146 0.5868 0.9031 0.195 Uiso 1 calc . . R .
C23 C 0.5051(11) 0.8297(9) 0.9336(10) 0.178(7) Uani 1 d A . . .
H23A H 0.5364 0.8174 0.9898 0.267 Uiso 1 calc . . R .
H23B H 0.4715 0.8886 0.9354 0.267 Uiso 1 calc . . R .
H23C H 0.5572 0.8302 0.8885 0.267 Uiso 1 calc . . R .
C24 C 0.0720(10) 0.5539(8) 0.8355(9) 0.152(6) Uani 1 d A . . .
H24A H 0.0397 0.4956 0.8470 0.229 Uiso 1 calc . . R .
H24B H 0.0201 0.6002 0.8281 0.229 Uiso 1 calc . . R .
H24C H 0.1156 0.5700 0.8844 0.229 Uiso 1 calc . . R .
C25 C 0.2366(9) 0.4517(6) 0.7534(8) 0.112(4) Uani 1 d A . . .
H25A H 0.1986 0.3966 0.7663 0.168 Uiso 1 calc . . R .
H25B H 0.2814 0.4657 0.8020 0.168 Uiso 1 calc . . R .
H25C H 0.2768 0.4426 0.7009 0.168 Uiso 1 calc . . R .
C26 C 0.0587(11) 0.5182(8) 0.6483(9) 0.158(6) Uani 1 d A . . .
H26A H 0.0251 0.4609 0.6611 0.236 Uiso 1 calc . . R .
H26B H 0.0956 0.5130 0.5935 0.236 Uiso 1 calc . . R .
H26C H 0.0081 0.5661 0.6435 0.236 Uiso 1 calc . . R .
C1' C 0.4582(7) 0.6965(7) 0.6336(6) 0.035(5) Uani 0.313(10) d A 2 . .
C2' C 0.3813(9) 0.6571(6) 0.5820(7) 0.043(5) Uani 0.313(10) d A 2 G .
C3' C 0.3383(7) 0.7262(9) 0.5301(6) 0.036(4) Uani 0.313(10) d A 2 G .
C4' C 0.3886(8) 0.8082(6) 0.5497(7) 0.036(5) Uani 0.313(10) d A 2 G .
C5' C 0.4627(6) 0.7898(7) 0.6137(7) 0.035(4) Uani 0.313(10) d A 2 G .
C6' C 0.5237(12) 0.6477(13) 0.6984(10) 0.120(12) Uani 0.313(10) d A 2 G .
H6'A H 0.5705 0.6905 0.7251 0.181 Uiso 0.313(10) calc A 2 R .
H6'B H 0.5619 0.6002 0.6688 0.181 Uiso 0.313(10) calc A 2 R .
H6'C H 0.4810 0.6206 0.7432 0.181 Uiso 0.313(10) calc A 2 R .
C7' C 0.3507(15) 0.5591(7) 0.5822(13) 0.123(12) Uani 0.313(10) d A 2 G .
H7'A H 0.2959 0.5499 0.5406 0.184 Uiso 0.313(10) calc A 2 R .
H7'B H 0.3277 0.5421 0.6402 0.184 Uiso 0.313(10) calc A 2 R .
H7'C H 0.4086 0.5218 0.5658 0.184 Uiso 0.313(10) calc A 2 R .
C8' C 0.2539(10) 0.7144(15) 0.4654(9) 0.135(14) Uani 0.313(10) d A 2 G .
H8'A H 0.2386 0.7726 0.4385 0.203 Uiso 0.313(10) calc A 2 R .
H8'B H 0.1938 0.6917 0.4951 0.203 Uiso 0.313(10) calc A 2 R .
H8'C H 0.2747 0.6713 0.4208 0.203 Uiso 0.313(10) calc A 2 R .
C9' C 0.3671(15) 0.8989(9) 0.5095(11) 0.125(13) Uani 0.313(10) d A 2 G .
H9'A H 0.3124 0.8929 0.4672 0.188 Uiso 0.313(10) calc A 2 R .
H9'B H 0.4279 0.9212 0.4804 0.188 Uiso 0.313(10) calc A 2 R .
H9'C H 0.3470 0.9415 0.5548 0.188 Uiso 0.313(10) calc A 2 R .
C10' C 0.5338(11) 0.8577(11) 0.6535(11) 0.091(9) Uani 0.313(10) d A 2 G .
H10D H 0.5771 0.8274 0.6958 0.137 Uiso 0.313(10) calc A 2 R .
H10E H 0.4947 0.9050 0.6824 0.137 Uiso 0.313(10) calc A 2 R .
H10F H 0.5756 0.8846 0.6080 0.137 Uiso 0.313(10) calc A 2 R .
C11' C 0.0921(5) 0.8246(5) 0.7545(5) 0.026(4) Uani 0.316(8) d A 2 . .
C12' C 0.1012(6) 0.8488(6) 0.6659(5) 0.020(3) Uani 0.316(8) d A 2 G .
C13' C 0.1776(7) 0.9156(6) 0.6591(5) 0.026(4) Uani 0.316(8) d A 2 G .
C14' C 0.2156(6) 0.9326(5) 0.7434(6) 0.020(3) Uani 0.316(8) d A 2 G U
C15' C 0.1628(6) 0.8764(6) 0.8024(4) 0.024(3) Uani 0.316(8) d A 2 G .
C16' C 0.0199(9) 0.7559(8) 0.7913(9) 0.072(6) Uani 0.316(8) d A 2 G .
H16D H -0.0205 0.7300 0.7444 0.108 Uiso 0.316(8) calc A 2 R .
H16E H -0.0247 0.7852 0.8334 0.108 Uiso 0.316(8) calc A 2 R .
H16F H 0.0582 0.7080 0.8202 0.108 Uiso 0.316(8) calc A 2 R .
C17' C 0.0404(9) 0.8104(9) 0.5921(7) 0.069(7) Uani 0.316(8) d A 2 G .
H17D H -0.0071 0.7655 0.6145 0.104 Uiso 0.316(8) calc A 2 R .
H17E H 0.0859 0.7817 0.5503 0.104 Uiso 0.316(8) calc A 2 R .
H17F H 0.0030 0.8589 0.5635 0.104 Uiso 0.316(8) calc A 2 R .
C18' C 0.2122(12) 0.9605(9) 0.5766(6) 0.129(13) Uani 0.316(8) d A 2 G .
H18D H 0.2657 1.0040 0.5899 0.194 Uiso 0.316(8) calc A 2 R .
H18E H 0.1552 0.9920 0.5498 0.194 Uiso 0.316(8) calc A 2 R .
H18F H 0.2381 0.9148 0.5366 0.194 Uiso 0.316(8) calc A 2 R .
C19' C 0.2978(9) 0.9989(8) 0.7663(9) 0.085(8) Uani 0.316(8) d A 2 G .
H19D H 0.3215 1.0290 0.7136 0.128 Uiso 0.316(8) calc A 2 R .
H19E H 0.3541 0.9668 0.7935 0.128 Uiso 0.316(8) calc A 2 R .
H19F H 0.2712 1.0440 0.8067 0.128 Uiso 0.316(8) calc A 2 R .
C20' C 0.1790(10) 0.8724(10) 0.8991(4) 0.085(8) Uani 0.316(8) d A 2 G .
H20D H 0.1329 0.8281 0.9244 0.127 Uiso 0.316(8) calc A 2 R .
H20E H 0.1659 0.9319 0.9243 0.127 Uiso 0.316(8) calc A 2 R .
H20F H 0.2488 0.8547 0.9111 0.127 Uiso 0.316(8) calc A 2 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 N1 1.948(4) . ?
U1 N2 1.956(4) . ?
U1 C1 2.750(4) . ?
U1 C2 2.760(4) . ?
U1 C5 2.774(4) . ?
U1 C11 2.699(3) . ?
U1 C12 2.775(4) . ?
U1 C1' 2.752(9) . ?
U1 C2' 2.755(9) . ?
U1 C12' 2.770(7) . ?
U1 C13' 2.755(9) . ?
U1 C14' 2.767(8) . ?
Si1 N1 1.736(4) . ?
Si1 C21 1.858(11) . ?
Si1 C22 1.793(9) . ?
Si1 C23 1.820(11) . ?
Si2 N2 1.728(4) . ?
Si2 C24 1.836(11) . ?
Si2 C25 1.842(9) . ?
Si2 C26 1.853(12) . ?
C1 C2 1.4200 . ?
C1 C5 1.4200 . ?
C1 C6 1.5095 . ?
C2 C3 1.4200 . ?
C2 C7 1.5095 . ?
C3 C4 1.4200 . ?
C3 C8 1.5095 . ?
C4 C5 1.4200 . ?
C4 C9 1.5095 . ?
C5 C10 1.5095 . ?
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 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.4200 . ?
C11 C15 1.4200 . ?
C11 C16 1.5095 . ?
C12 C13 1.4200 . ?
C12 C17 1.5095 . ?
C13 C14 1.4200 . ?
C13 C18 1.5095 . ?
C14 C15 1.4200 . ?
C14 C19 1.5095 . ?
C15 C20 1.5095 . ?
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 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C1' C2' 1.4200 . ?
C1' C5' 1.4200 . ?
C1' C6' 1.5095 . ?
C2' C3' 1.4200 . ?
C2' C7' 1.5095 . ?
C3' C4' 1.4200 . ?
C3' C8' 1.5095 . ?
C4' C5' 1.4200 . ?
C4' C9' 1.5095 . ?
C5' C10' 1.5095 . ?
C6' H6'A 0.9800 . ?
C6' H6'B 0.9800 . ?
C6' H6'C 0.9800 . ?
C7' H7'A 0.9800 . ?
C7' H7'B 0.9800 . ?
C7' H7'C 0.9800 . ?
C8' H8'A 0.9800 . ?
C8' H8'B 0.9800 . ?
C8' H8'C 0.9800 . ?
C9' H9'A 0.9800 . ?
C9' H9'B 0.9800 . ?
C9' H9'C 0.9800 . ?
C10' H10D 0.9800 . ?
C10' H10E 0.9800 . ?
C10' H10F 0.9800 . ?
C11' C12' 1.4200 . ?
C11' C15' 1.4200 . ?
C11' C16' 1.5095 . ?
C12' C13' 1.4200 . ?
C12' C17' 1.5095 . ?
C13' C14' 1.4200 . ?
C13' C18' 1.5095 . ?
C14' C15' 1.4200 . ?
C14' C19' 1.5095 . ?
C15' C20' 1.5095 . ?
C16' H16D 0.9800 . ?
C16' H16E 0.9800 . ?
C16' H16F 0.9800 . ?
C17' H17D 0.9800 . ?
C17' H17E 0.9800 . ?
C17' H17F 0.9800 . ?
C18' H18D 0.9800 . ?
C18' H18E 0.9800 . ?
C18' H18F 0.9800 . ?
C19' H19D 0.9800 . ?
C19' H19E 0.9800 . ?
C19' H19F 0.9800 . ?
C20' H20D 0.9800 . ?
C20' H20E 0.9800 . ?
C20' H20F 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
N1 U1 N2 101.47(18) . . ?
N1 U1 C1 93.30(16) . . ?
N1 U1 C2 123.12(16) . . ?
N1 U1 C5 80.29(15) . . ?
N1 U1 C11 90.66(14) . . ?
N1 U1 C12 120.62(14) . . ?
N1 U1 C1' 83.8(2) . . ?
N1 U1 C2' 109.6(3) . . ?
N1 U1 C12' 127.40(19) . . ?
N1 U1 C13' 116.5(2) . . ?
N1 U1 C14' 86.9(2) . . ?
N2 U1 C1 84.71(16) . . ?
N2 U1 C2 81.31(16) . . ?
N2 U1 C5 113.45(17) . . ?
N2 U1 C11 89.61(15) . . ?
N2 U1 C12 82.21(14) . . ?
N2 U1 C1' 99.4(3) . . ?
N2 U1 C2' 79.7(2) . . ?
N2 U1 C12' 89.9(2) . . ?
N2 U1 C13' 119.6(2) . . ?
N2 U1 C14' 128.3(2) . . ?
C1 U1 C2 29.9 . . ?
C1 U1 C5 29.8 . . ?
C1 U1 C12 145.41(14) . . ?
C1 U1 C1' 16.1(2) . . ?
C1 U1 C2' 16.5(2) . . ?
C1 U1 C12' 139.13(19) . . ?
C1 U1 C13' 133.50(18) . . ?
C1 U1 C14' 146.30(19) . . ?
C2 U1 C5 49.06(5) . . ?
C2 U1 C12 116.06(13) . . ?
C2 U1 C12' 109.27(19) . . ?
C2 U1 C14' 135.3(2) . . ?
C5 U1 C12 152.11(14) . . ?
C11 U1 C1 173.62(15) . . ?
C11 U1 C2 146.08(13) . . ?
C11 U1 C5 156.41(14) . . ?
C11 U1 C12 30.0 . . ?
C11 U1 C1' 170.2(3) . . ?
C11 U1 C2' 158.5(3) . . ?
C11 U1 C12' 37.67(15) . . ?
C11 U1 C13' 47.88(15) . . ?
C11 U1 C14' 38.93(16) . . ?
C1' U1 C2 40.7(2) . . ?
C1' U1 C5 14.1(2) . . ?
C1' U1 C12 154.9(2) . . ?
C1' U1 C2' 29.88(9) . . ?
C1' U1 C12' 145.1(3) . . ?
C1' U1 C13' 128.3(3) . . ?
C1' U1 C14' 132.3(3) . . ?
C2' U1 C2 14.0(2) . . ?
C2' U1 C5 41.0(2) . . ?
C2' U1 C12 129.0(3) . . ?
C2' U1 C12' 123.0(3) . . ?
C2' U1 C14' 145.1(3) . . ?
C12' U1 C5 140.7(2) . . ?
C12' U1 C12 11.39(18) . . ?
C13' U1 C2 109.9(2) . . ?
C13' U1 C5 117.7(2) . . ?
C13' U1 C12 38.61(17) . . ?
C13' U1 C2' 122.9(3) . . ?
C13' U1 C12' 29.79(8) . . ?
C13' U1 C14' 29.80(8) . . ?
C14' U1 C5 118.2(2) . . ?
C14' U1 C12 51.50(16) . . ?
C14' U1 C12' 49.03(11) . . ?
N1 Si1 C21 111.6(3) . . ?
N1 Si1 C22 111.1(4) . . ?
N1 Si1 C23 110.1(4) . . ?
C22 Si1 C21 105.4(7) . . ?
C22 Si1 C23 111.9(7) . . ?
C23 Si1 C21 106.5(8) . . ?
N2 Si2 C24 111.4(4) . . ?
N2 Si2 C25 113.6(4) . . ?
N2 Si2 C26 109.1(4) . . ?
C24 Si2 C25 106.3(6) . . ?
C24 Si2 C26 106.0(7) . . ?
C25 Si2 C26 110.1(6) . . ?
Si1 N1 U1 167.5(3) . . ?
Si2 N2 U1 172.6(3) . . ?
C2 C1 U1 75.46(14) . . ?
C2 C1 C6 126.0 . . ?
C5 C1 U1 76.04(14) . . ?
C5 C1 C2 108.0 . . ?
C5 C1 C6 126.0 . . ?
C6 C1 U1 114.76(14) . . ?
C1 C2 U1 74.67(14) . . ?
C1 C2 C7 126.0 . . ?
C3 C2 U1 76.35(14) . . ?
C3 C2 C1 108.0 . . ?
C3 C2 C7 126.0 . . ?
C7 C2 U1 115.19(13) . . ?
C2 C3 U1 74.01(13) . . ?
C2 C3 C4 108.0 . . ?
C2 C3 C8 126.0 . . ?
C4 C3 U1 75.61(13) . . ?
C4 C3 C8 126.0 . . ?
C8 C3 U1 116.47(13) . . ?
C3 C4 U1 74.95(14) . . ?
C3 C4 C9 126.0 . . ?
C5 C4 U1 74.28(14) . . ?
C5 C4 C3 108.0 . . ?
C5 C4 C9 126.0 . . ?
C9 C4 U1 116.83(12) . . ?
C1 C5 U1 74.18(13) . . ?
C1 C5 C4 108.0 . . ?
C1 C5 C10 126.0 . . ?
C4 C5 U1 76.20(14) . . ?
C4 C5 C10 126.0 . . ?
C10 C5 U1 115.78(13) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 U1 77.94(13) . . ?
C12 C11 C15 108.0 . . ?
C12 C11 C16 126.0 . . ?
C15 C11 U1 78.36(12) . . ?
C15 C11 C16 126.0 . . ?
C16 C11 U1 110.45(12) . . ?
C11 C12 U1 72.04(12) . . ?
C11 C12 C13 108.0 . . ?
C11 C12 C17 126.0 . . ?
C13 C12 U1 80.57(12) . . ?
C13 C12 C17 126.0 . . ?
C17 C12 U1 113.68(11) . . ?
C12 C13 U1 70.57(11) . . ?
C12 C13 C18 126.0 . . ?
C14 C13 U1 76.09(11) . . ?
C14 C13 C12 108.0 . . ?
C14 C13 C18 126.0 . . ?
C18 C13 U1 119.17(11) . . ?
C13 C14 U1 75.63(12) . . ?
C13 C14 C15 108.0 . . ?
C13 C14 C19 126.0 . . ?
C15 C14 U1 70.77(11) . . ?
C15 C14 C19 126.0 . . ?
C19 C14 U1 119.43(11) . . ?
C11 C15 U1 71.68(12) . . ?
C11 C15 C14 108.0 . . ?
C11 C15 C20 126.0 . . ?
C14 C15 U1 80.45(12) . . ?
C14 C15 C20 126.0 . . ?
C20 C15 U1 114.11(12) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si2 C24 H24A 109.5 . . ?
Si2 C24 H24B 109.5 . . ?
Si2 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si2 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
Si2 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C2' C1' U1 75.1(3) . . ?
C2' C1' C5' 108.0 . . ?
C2' C1' C6' 126.0 . . ?
C5' C1' U1 77.4(3) . . ?
C5' C1' C6' 126.0 . . ?
C6' C1' U1 113.8(3) . . ?
C1' C2' U1 75.0(3) . . ?
C1' C2' C3' 108.0 . . ?
C1' C2' C7' 126.0 . . ?
C3' C2' U1 77.5(3) . . ?
C3' C2' C7' 126.0 . . ?
C7' C2' U1 113.9(3) . . ?
C2' C3' U1 73.0(3) . . ?
C2' C3' C8' 126.0 . . ?
C4' C3' U1 76.7(3) . . ?
C4' C3' C2' 108.0 . . ?
C4' C3' C8' 126.0 . . ?
C8' C3' U1 116.4(3) . . ?
C3' C4' U1 74.2(3) . . ?
C3' C4' C5' 108.0 . . ?
C3' C4' C9' 126.0 . . ?
C5' C4' U1 74.0(3) . . ?
C5' C4' C9' 126.0 . . ?
C9' C4' U1 117.8(3) . . ?
C1' C5' U1 73.0(3) . . ?
C1' C5' C4' 108.0 . . ?
C1' C5' C10' 126.0 . . ?
C4' C5' U1 76.9(3) . . ?
C4' C5' C10' 126.0 . . ?
C10' C5' U1 116.2(3) . . ?
C1' C6' H6'A 109.5 . . ?
C1' C6' H6'B 109.5 . . ?
C1' C6' H6'C 109.5 . . ?
H6'A C6' H6'B 109.5 . . ?
H6'A C6' H6'C 109.5 . . ?
H6'B C6' H6'C 109.5 . . ?
C2' C7' H7'A 109.5 . . ?
C2' C7' H7'B 109.5 . . ?
C2' C7' H7'C 109.5 . . ?
H7'A C7' H7'B 109.5 . . ?
H7'A C7' H7'C 109.5 . . ?
H7'B C7' H7'C 109.5 . . ?
C3' C8' H8'A 109.5 . . ?
C3' C8' H8'B 109.5 . . ?
C3' C8' H8'C 109.5 . . ?
H8'A C8' H8'B 109.5 . . ?
H8'A C8' H8'C 109.5 . . ?
H8'B C8' H8'C 109.5 . . ?
C4' C9' H9'A 109.5 . . ?
C4' C9' H9'B 109.5 . . ?
C4' C9' H9'C 109.5 . . ?
H9'A C9' H9'B 109.5 . . ?
H9'A C9' H9'C 109.5 . . ?
H9'B C9' H9'C 109.5 . . ?
C5' C10' H10D 109.5 . . ?
C5' C10' H10E 109.5 . . ?
C5' C10' H10F 109.5 . . ?
H10D C10' H10E 109.5 . . ?
H10D C10' H10F 109.5 . . ?
H10E C10' H10F 109.5 . . ?
C12' C11' U1 74.4(3) . . ?
C12' C11' C15' 108.0 . . ?
C12' C11' C16' 126.0 . . ?
C15' C11' U1 75.2(3) . . ?
C15' C11' C16' 126.0 . . ?
C16' C11' U1 116.5(3) . . ?
C11' C12' U1 76.1(3) . . ?
C11' C12' C13' 108.0 . . ?
C11' C12' C17' 126.0 . . ?
C13' C12' U1 74.5(3) . . ?
C13' C12' C17' 126.0 . . ?
C17' C12' U1 115.6(2) . . ?
C12' C13' U1 75.7(3) . . ?
C12' C13' C14' 108.0 . . ?
C12' C13' C18' 126.0 . . ?
C14' C13' U1 75.6(3) . . ?
C14' C13' C18' 126.0 . . ?
C18' C13' U1 114.9(3) . . ?
C13' C14' U1 74.6(3) . . ?
C13' C14' C19' 126.0 . . ?
C15' C14' U1 76.1(3) . . ?
C15' C14' C13' 108.0 . . ?
C15' C14' C19' 126.0 . . ?
C19' C14' U1 115.5(2) . . ?
C11' C15' U1 75.3(3) . . ?
C11' C15' C20' 126.0 . . ?
C14' C15' U1 74.3(3) . . ?
C14' C15' C11' 108.0 . . ?
C14' C15' C20' 126.0 . . ?
C20' C15' U1 116.5(3) . . ?
C11' C16' H16D 109.5 . . ?
C11' C16' H16E 109.5 . . ?
C11' C16' H16F 109.5 . . ?
H16D C16' H16E 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
C12' C17' H17D 109.5 . . ?
C12' C17' H17E 109.5 . . ?
C12' C17' H17F 109.5 . . ?
H17D C17' H17E 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
C13' C18' H18D 109.5 . . ?
C13' C18' H18E 109.5 . . ?
C13' C18' H18F 109.5 . . ?
H18D C18' H18E 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
C14' C19' H19D 109.5 . . ?
C14' C19' H19E 109.5 . . ?
C14' C19' H19F 109.5 . . ?
H19D C19' H19E 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
C15' C20' H20D 109.5 . . ?
C15' C20' H20E 109.5 . . ?
C15' C20' H20F 109.5 . . ?
H20D C20' H20E 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 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 C1 C2 C3 69.73(14) . . . . ?
U1 C1 C2 C7 -110.27(14) . . . . ?
U1 C1 C5 C4 -69.34(14) . . . . ?
U1 C1 C5 C10 110.66(14) . . . . ?
U1 C2 C3 C4 68.59(13) . . . . ?
U1 C2 C3 C8 -111.41(13) . . . . ?
U1 C3 C4 C5 67.52(13) . . . . ?
U1 C3 C4 C9 -112.48(13) . . . . ?
U1 C4 C5 C1 67.97(14) . . . . ?
U1 C4 C5 C10 -112.03(14) . . . . ?
U1 C11 C12 C13 -73.36(12) . . . . ?
U1 C11 C12 C17 106.64(12) . . . . ?
U1 C11 C15 C14 73.06(12) . . . . ?
U1 C11 C15 C20 -106.94(12) . . . . ?
U1 C12 C13 C14 -67.50(12) . . . . ?
U1 C12 C13 C18 112.50(12) . . . . ?
U1 C13 C14 C15 -63.85(11) . . . . ?
U1 C13 C14 C19 116.15(11) . . . . ?
U1 C14 C15 C11 -67.06(12) . . . . ?
U1 C14 C15 C20 112.94(12) . . . . ?
U1 C1' C2' C3' 71.1(3) . . . . ?
U1 C1' C2' C7' -108.9(3) . . . . ?
U1 C1' C5' C4' -69.6(3) . . . . ?
U1 C1' C5' C10' 110.4(3) . . . . ?
U1 C2' C3' C4' 69.4(3) . . . . ?
U1 C2' C3' C8' -110.6(3) . . . . ?
U1 C3' C4' C5' 66.9(3) . . . . ?
U1 C3' C4' C9' -113.1(3) . . . . ?
U1 C4' C5' C1' 67.0(3) . . . . ?
U1 C4' C5' C10' -113.0(3) . . . . ?
U1 C11' C12' C13' -68.3(3) . . . . ?
U1 C11' C12' C17' 111.7(3) . . . . ?
U1 C11' C15' C14' 67.7(3) . . . . ?
U1 C11' C15' C20' -112.3(3) . . . . ?
U1 C12' C13' C14' -69.3(3) . . . . ?
U1 C12' C13' C18' 110.7(3) . . . . ?
U1 C13' C14' C15' -69.4(3) . . . . ?
U1 C13' C14' C19' 110.6(3) . . . . ?
U1 C14' C15' C11' -68.4(3) . . . . ?
U1 C14' C15' C20' 111.6(3) . . . . ?
N1 U1 C1 C2 -177.0(3) . . . . ?
N1 U1 C1 C5 -63.9(2) . . . . ?
N1 U1 C1 C6 59.7(2) . . . . ?
N1 U1 C2 C1 3.6(3) . . . . ?
N1 U1 C2 C3 -109.8(3) . . . . ?
N1 U1 C2 C7 126.5(3) . . . . ?
N1 U1 C3 C2 91.7(3) . . . . ?
N1 U1 C3 C4 -22.2(3) . . . . ?
N1 U1 C3 C8 -145.6(3) . . . . ?
N1 U1 C4 C3 162.4(2) . . . . ?
N1 U1 C4 C5 48.3(2) . . . . ?
N1 U1 C4 C9 -74.5(2) . . . . ?
N1 U1 C5 C1 114.6(3) . . . . ?
N1 U1 C5 C4 -131.8(3) . . . . ?
N1 U1 C5 C10 -8.2(3) . . . . ?
N1 U1 C11 C12 -176.44(19) . . . . ?
N1 U1 C11 C15 72.05(19) . . . . ?
N1 U1 C11 C16 -52.26(18) . . . . ?
N1 U1 C12 C11 4.1(2) . . . . ?
N1 U1 C12 C13 116.7(2) . . . . ?
N1 U1 C12 C17 -118.0(2) . . . . ?
N1 U1 C13 C12 -83.1(2) . . . . ?
N1 U1 C13 C14 32.0(2) . . . . ?
N1 U1 C13 C18 155.7(2) . . . . ?
N1 U1 C14 C13 -154.95(19) . . . . ?
N1 U1 C14 C15 -39.66(19) . . . . ?
N1 U1 C14 C19 81.54(18) . . . . ?
N1 U1 C15 C11 -106.00(19) . . . . ?
N1 U1 C15 C14 141.31(19) . . . . ?
N1 U1 C15 C20 16.02(19) . . . . ?
N1 U1 C1' C2' 150.0(5) . . . . ?
N1 U1 C1' C5' -97.2(4) . . . . ?
N1 U1 C1' C6' 26.8(4) . . . . ?
N1 U1 C2' C1' -31.8(4) . . . . ?
N1 U1 C2' C3' -144.6(5) . . . . ?
N1 U1 C2' C7' 91.3(4) . . . . ?
N1 U1 C3' C2' 47.3(6) . . . . ?
N1 U1 C3' C4' -66.5(6) . . . . ?
N1 U1 C3' C8' 169.6(6) . . . . ?
N1 U1 C4' C3' 130.7(5) . . . . ?
N1 U1 C4' C5' 16.1(5) . . . . ?
N1 U1 C4' C9' -106.6(5) . . . . ?
N1 U1 C5' C1' 80.7(4) . . . . ?
N1 U1 C5' C4' -165.6(4) . . . . ?
N1 U1 C5' C10' -41.6(4) . . . . ?
N1 U1 C11' C12' 152.0(3) . . . . ?
N1 U1 C11' C15' 38.1(3) . . . . ?
N1 U1 C11' C16' -85.1(3) . . . . ?
N1 U1 C12' C11' -35.3(4) . . . . ?
N1 U1 C12' C13' 78.2(4) . . . . ?
N1 U1 C12' C17' -158.8(4) . . . . ?
N1 U1 C13' C12' -119.6(3) . . . . ?
N1 U1 C13' C14' -6.4(3) . . . . ?
N1 U1 C13' C18' 117.0(3) . . . . ?
N1 U1 C14' C13' 174.3(3) . . . . ?
N1 U1 C14' C15' -72.2(3) . . . . ?
N1 U1 C14' C19' 51.3(3) . . . . ?
N1 U1 C15' C11' -142.0(3) . . . . ?
N1 U1 C15' C14' 104.1(3) . . . . ?
N1 U1 C15' C20' -18.8(3) . . . . ?
N2 U1 N1 Si1 4.0(12) . . . . ?
N2 U1 C1 C2 81.8(3) . . . . ?
N2 U1 C1 C5 -165.1(2) . . . . ?
N2 U1 C1 C6 -41.6(3) . . . . ?
N2 U1 C2 C1 -94.5(3) . . . . ?
N2 U1 C2 C3 152.1(3) . . . . ?
N2 U1 C2 C7 28.5(2) . . . . ?
N2 U1 C3 C2 -29.0(2) . . . . ?
N2 U1 C3 C4 -142.9(2) . . . . ?
N2 U1 C3 C8 93.7(2) . . . . ?
N2 U1 C4 C3 48.2(3) . . . . ?
N2 U1 C4 C5 -65.9(3) . . . . ?
N2 U1 C4 C9 171.3(3) . . . . ?
N2 U1 C5 C1 16.2(3) . . . . ?
N2 U1 C5 C4 129.8(3) . . . . ?
N2 U1 C5 C10 -106.6(3) . . . . ?
N2 U1 C11 C12 -74.98(18) . . . . ?
N2 U1 C11 C15 173.51(18) . . . . ?
N2 U1 C11 C16 49.20(18) . . . . ?
N2 U1 C12 C11 102.89(19) . . . . ?
N2 U1 C12 C13 -144.58(19) . . . . ?
N2 U1 C12 C17 -19.29(19) . . . . ?
N2 U1 C13 C12 36.62(19) . . . . ?
N2 U1 C13 C14 151.77(19) . . . . ?
N2 U1 C13 C18 -84.51(19) . . . . ?
N2 U1 C14 C13 -36.4(2) . . . . ?
N2 U1 C14 C15 78.9(2) . . . . ?
N2 U1 C14 C19 -159.9(2) . . . . ?
N2 U1 C15 C11 -7.4(2) . . . . ?
N2 U1 C15 C14 -120.1(2) . . . . ?
N2 U1 C15 C20 114.6(2) . . . . ?
N2 U1 C1' C2' 49.4(4) . . . . ?
N2 U1 C1' C5' 162.1(4) . . . . ?
N2 U1 C1' C6' -73.8(4) . . . . ?
N2 U1 C2' C1' -130.4(5) . . . . ?
N2 U1 C2' C3' 116.8(5) . . . . ?
N2 U1 C2' C7' -7.3(4) . . . . ?
N2 U1 C3' C2' -61.6(4) . . . . ?
N2 U1 C3' C4' -175.5(4) . . . . ?
N2 U1 C3' C8' 60.7(4) . . . . ?
N2 U1 C4' C3' 5.4(5) . . . . ?
N2 U1 C4' C5' -109.2(5) . . . . ?
N2 U1 C4' C9' 128.1(5) . . . . ?
N2 U1 C5' C1' -22.3(5) . . . . ?
N2 U1 C5' C4' 91.4(5) . . . . ?
N2 U1 C5' C10' -144.7(5) . . . . ?
N2 U1 C11' C12' -108.3(3) . . . . ?
N2 U1 C11' C15' 137.7(3) . . . . ?
N2 U1 C11' C16' 14.5(3) . . . . ?
N2 U1 C12' C11' 69.1(3) . . . . ?
N2 U1 C12' C13' -177.4(3) . . . . ?
N2 U1 C12' C17' -54.5(3) . . . . ?
N2 U1 C13' C12' 3.0(3) . . . . ?
N2 U1 C13' C14' 116.3(3) . . . . ?
N2 U1 C13' C18' -120.4(3) . . . . ?
N2 U1 C14' C13' -83.5(4) . . . . ?
N2 U1 C14' C15' 29.9(4) . . . . ?
N2 U1 C14' C19' 153.5(4) . . . . ?
N2 U1 C15' C11' -42.5(3) . . . . ?
N2 U1 C15' C14' -156.4(3) . . . . ?
N2 U1 C15' C20' 80.7(3) . . . . ?
C1 U1 N1 Si1 -81.3(12) . . . . ?
C1 U1 C2 C3 -113.35(6) . . . . ?
C1 U1 C2 C7 123.00(5) . . . . ?
C1 U1 C3 C2 37.3 . . . . ?
C1 U1 C3 C4 -76.63(6) . . . . ?
C1 U1 C3 C8 160.0 . . . . ?
C1 U1 C4 C3 76.93(6) . . . . ?
C1 U1 C4 C5 -37.2 . . . . ?
C1 U1 C4 C9 -160.0 . . . . ?
C1 U1 C5 C4 113.60(6) . . . . ?
C1 U1 C5 C10 -122.79(5) . . . . ?
C1 U1 C12 C11 171.6(2) . . . . ?
C1 U1 C12 C13 -75.8(2) . . . . ?
C1 U1 C12 C17 49.5(2) . . . . ?
C1 U1 C13 C12 133.31(18) . . . . ?
C1 U1 C13 C14 -111.54(18) . . . . ?
C1 U1 C13 C18 12.19(19) . . . . ?
C1 U1 C14 C13 95.3(2) . . . . ?
C1 U1 C14 C15 -149.4(2) . . . . ?
C1 U1 C14 C19 -28.2(2) . . . . ?
C1 U1 C15 C11 174.5(3) . . . . ?
C1 U1 C15 C14 61.9(3) . . . . ?
C1 U1 C15 C20 -63.4(3) . . . . ?
C1 U1 C1' C2' 24.4(8) . . . . ?
C1 U1 C1' C5' 137.1(7) . . . . ?
C1 U1 C1' C6' -98.8(8) . . . . ?
C1 U1 C2' C1' -23.8(7) . . . . ?
C1 U1 C2' C3' -136.6(7) . . . . ?
C1 U1 C2' C7' 99.3(7) . . . . ?
C1 U1 C3' C2' 16.6(3) . . . . ?
C1 U1 C3' C4' -97.2(3) . . . . ?
C1 U1 C3' C8' 138.9(3) . . . . ?
C1 U1 C4' C3' 57.5(3) . . . . ?
C1 U1 C4' C5' -57.1(3) . . . . ?
C1 U1 C4' C9' -179.8(3) . . . . ?
C1 U1 C5' C1' -16.2(3) . . . . ?
C1 U1 C5' C4' 97.6(3) . . . . ?
C1 U1 C5' C10' -138.5(3) . . . . ?
C1 U1 C11' C12' -68.8(5) . . . . ?
C1 U1 C11' C15' 177.2(5) . . . . ?
C1 U1 C11' C16' 54.0(5) . . . . ?
C1 U1 C12' C11' 150.8(3) . . . . ?
C1 U1 C12' C13' -95.7(3) . . . . ?
C1 U1 C12' C17' 27.3(3) . . . . ?
C1 U1 C13' C12' 116.2(3) . . . . ?
C1 U1 C13' C14' -130.6(3) . . . . ?
C1 U1 C13' C18' -7.2(3) . . . . ?
C1 U1 C14' C13' 83.0(3) . . . . ?
C1 U1 C14' C15' -163.5(3) . . . . ?
C1 U1 C14' C19' -40.0(3) . . . . ?
C1 C2 C3 U1 -68.59(13) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C8 180.0 . . . . ?
C2 U1 N1 Si1 -83.0(12) . . . . ?
C2 U1 C1 C5 113.17(6) . . . . ?
C2 U1 C1 C6 -123.30(5) . . . . ?
C2 U1 C3 C4 -113.92(6) . . . . ?
C2 U1 C3 C8 122.71(6) . . . . ?
C2 U1 C4 C3 36.9 . . . . ?
C2 U1 C4 C5 -77.17(6) . . . . ?
C2 U1 C4 C9 160.0 . . . . ?
C2 U1 C5 C1 -37.3 . . . . ?
C2 U1 C5 C4 76.29(7) . . . . ?
C2 U1 C5 C10 -160.1 . . . . ?
C2 U1 C11 C12 -1.3(3) . . . . ?
C2 U1 C11 C15 -112.8(3) . . . . ?
C2 U1 C11 C16 122.9(3) . . . . ?
C2 U1 C12 C11 179.19(18) . . . . ?
C2 U1 C12 C13 -68.28(18) . . . . ?
C2 U1 C12 C17 57.02(18) . . . . ?
C2 U1 C13 C12 121.09(16) . . . . ?
C2 U1 C13 C14 -123.76(16) . . . . ?
C2 U1 C13 C18 -0.04(16) . . . . ?
C2 U1 C14 C13 65.42(16) . . . . ?
C2 U1 C14 C15 -179.29(16) . . . . ?
C2 U1 C14 C19 -58.10(16) . . . . ?
C2 U1 C15 C11 113.8(3) . . . . ?
C2 U1 C15 C14 1.1(3) . . . . ?
C2 U1 C15 C20 -124.2(2) . . . . ?
C2 U1 C1' C2' -15.4(3) . . . . ?
C2 U1 C1' C5' 97.3(3) . . . . ?
C2 U1 C1' C6' -138.6(3) . . . . ?
C2 U1 C2' C1' 134.1(8) . . . . ?
C2 U1 C2' C3' 21.3(8) . . . . ?
C2 U1 C2' C7' -102.8(8) . . . . ?
C2 U1 C3' C2' -17.2(7) . . . . ?
C2 U1 C3' C4' -131.1(7) . . . . ?
C2 U1 C3' C8' 105.1(7) . . . . ?
C2 U1 C4' C3' 19.4(3) . . . . ?
C2 U1 C4' C5' -95.1(3) . . . . ?
C2 U1 C4' C9' 142.2(3) . . . . ?
C2 U1 C5' C1' -55.4(3) . . . . ?
C2 U1 C5' C4' 58.3(3) . . . . ?
C2 U1 C5' C10' -177.7(3) . . . . ?
C2 U1 C11' C12' -40.9(3) . . . . ?
C2 U1 C11' C15' -154.9(3) . . . . ?
C2 U1 C11' C16' 81.9(3) . . . . ?
C2 U1 C12' C11' 149.8(3) . . . . ?
C2 U1 C12' C13' -96.6(3) . . . . ?
C2 U1 C12' C17' 26.3(3) . . . . ?
C2 U1 C13' C12' 94.2(3) . . . . ?
C2 U1 C13' C14' -152.5(3) . . . . ?
C2 U1 C13' C18' -29.2(2) . . . . ?
C2 U1 C14' C13' 38.0(3) . . . . ?
C2 U1 C14' C15' 151.5(3) . . . . ?
C2 U1 C14' C19' -84.9(3) . . . . ?
C2 U1 C15' C11' 53.0(7) . . . . ?
C2 U1 C15' C14' -60.9(7) . . . . ?
C2 U1 C15' C20' 176.3(6) . . . . ?
C2 C1 C5 U1 69.34(14) . . . . ?
C2 C1 C5 C4 0.0 . . . . ?
C2 C1 C5 C10 180.0 . . . . ?
C2 C3 C4 U1 -67.52(13) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C3 C4 C9 180.0 . . . . ?
C3 C4 C5 U1 -67.97(13) . . . . ?
C3 C4 C5 C1 0.0 . . . . ?
C3 C4 C5 C10 180.0 . . . . ?
C5 U1 N1 Si1 -108.2(12) . . . . ?
C5 U1 C1 C2 -113.17(6) . . . . ?
C5 U1 C1 C6 123.53(5) . . . . ?
C5 U1 C2 C1 37.2 . . . . ?
C5 U1 C2 C3 -76.15(6) . . . . ?
C5 U1 C2 C7 160.2 . . . . ?
C5 U1 C3 C2 77.18(6) . . . . ?
C5 U1 C3 C4 -36.7 . . . . ?
C5 U1 C3 C8 -160.1 . . . . ?
C5 U1 C4 C3 114.09(6) . . . . ?
C5 U1 C4 C9 -122.81(6) . . . . ?
C5 U1 C11 C12 116.8(4) . . . . ?
C5 U1 C11 C15 5.3(4) . . . . ?
C5 U1 C11 C16 -119.0(3) . . . . ?
C5 U1 C12 C11 -130.2(3) . . . . ?
C5 U1 C12 C13 -17.7(3) . . . . ?
C5 U1 C12 C17 107.6(3) . . . . ?
C5 U1 C13 C12 170.11(17) . . . . ?
C5 U1 C13 C14 -74.74(17) . . . . ?
C5 U1 C13 C18 48.99(17) . . . . ?
C5 U1 C14 C13 119.75(15) . . . . ?
C5 U1 C14 C15 -124.96(15) . . . . ?
C5 U1 C14 C19 -3.77(15) . . . . ?
C5 U1 C15 C11 -177.35(17) . . . . ?
C5 U1 C15 C14 69.95(17) . . . . ?
C5 U1 C15 C20 -55.34(17) . . . . ?
C5 U1 C1' C2' -135.3(8) . . . . ?
C5 U1 C1' C5' -22.5(8) . . . . ?
C5 U1 C1' C6' 101.5(8) . . . . ?
C5 U1 C2' C1' 15.2(3) . . . . ?
C5 U1 C2' C3' -97.6(3) . . . . ?
C5 U1 C2' C7' 138.3(3) . . . . ?
C5 U1 C3' C2' 55.5(3) . . . . ?
C5 U1 C3' C4' -58.3(3) . . . . ?
C5 U1 C3' C8' 177.8(3) . . . . ?
C5 U1 C4' C3' 95.5(3) . . . . ?
C5 U1 C4' C5' -19.1(3) . . . . ?
C5 U1 C4' C9' -141.8(3) . . . . ?
C5 U1 C5' C1' 18.4(7) . . . . ?
C5 U1 C5' C4' 132.1(7) . . . . ?
C5 U1 C5' C10' -104.0(7) . . . . ?
C5 U1 C11' C12' 53.8(10) . . . . ?
C5 U1 C11' C15' -60.1(10) . . . . ?
C5 U1 C11' C16' 176.7(9) . . . . ?
C5 U1 C12' C11' -162.2(3) . . . . ?
C5 U1 C12' C13' -48.6(3) . . . . ?
C5 U1 C12' C17' 74.3(3) . . . . ?
C5 U1 C13' C12' 147.6(2) . . . . ?
C5 U1 C13' C14' -99.2(2) . . . . ?
C5 U1 C13' C18' 24.2(2) . . . . ?
C5 U1 C14' C13' 97.0(3) . . . . ?
C5 U1 C14' C15' -149.5(3) . . . . ?
C5 U1 C14' C19' -25.9(3) . . . . ?
C5 U1 C15' C11' 160.3(4) . . . . ?
C5 U1 C15' C14' 46.4(3) . . . . ?
C5 U1 C15' C20' -76.4(3) . . . . ?
C5 C1 C2 U1 -69.73(14) . . . . ?
C5 C1 C2 C3 0.0 . . . . ?
C5 C1 C2 C7 180.0 . . . . ?
C6 C1 C2 U1 110.27(14) . . . . ?
C6 C1 C2 C3 180.0 . . . . ?
C6 C1 C2 C7 0.0 . . . . ?
C6 C1 C5 U1 -110.66(14) . . . . ?
C6 C1 C5 C4 180.0 . . . . ?
C6 C1 C5 C10 0.0 . . . . ?
C7 C2 C3 U1 111.41(13) . . . . ?
C7 C2 C3 C4 180.0 . . . . ?
C7 C2 C3 C8 0.0 . . . . ?
C8 C3 C4 U1 112.48(13) . . . . ?
C8 C3 C4 C5 180.0 . . . . ?
C8 C3 C4 C9 0.0 . . . . ?
C9 C4 C5 U1 112.03(13) . . . . ?
C9 C4 C5 C1 180.0 . . . . ?
C9 C4 C5 C10 0.0 . . . . ?
C11 U1 N1 Si1 93.7(12) . . . . ?
C11 U1 C2 C1 -170.6(2) . . . . ?
C11 U1 C2 C3 76.0(2) . . . . ?
C11 U1 C2 C7 -47.7(2) . . . . ?
C11 U1 C3 C2 -134.27(19) . . . . ?
C11 U1 C3 C4 111.82(19) . . . . ?
C11 U1 C3 C8 -11.56(19) . . . . ?
C11 U1 C4 C3 -96.26(19) . . . . ?
C11 U1 C4 C5 149.7(2) . . . . ?
C11 U1 C4 C9 26.8(2) . . . . ?
C11 U1 C5 C1 -176.7(3) . . . . ?
C11 U1 C5 C4 -63.1(3) . . . . ?
C11 U1 C5 C10 60.6(3) . . . . ?
C11 U1 C12 C13 112.5 . . . . ?
C11 U1 C12 C17 -122.2 . . . . ?
C11 U1 C13 C12 -38.3 . . . . ?
C11 U1 C13 C14 76.87(6) . . . . ?
C11 U1 C13 C18 -159.4 . . . . ?
C11 U1 C14 C13 -77.12(6) . . . . ?
C11 U1 C14 C15 38.2 . . . . ?
C11 U1 C14 C19 159.4 . . . . ?
C11 U1 C15 C14 -112.7 . . . . ?
C11 U1 C15 C20 122.0 . . . . ?
C11 U1 C2' C1' 168.4(6) . . . . ?
C11 U1 C2' C3' 55.6(6) . . . . ?
C11 U1 C2' C7' -68.5(6) . . . . ?
C11 U1 C3' C2' -154.7(4) . . . . ?
C11 U1 C3' C4' 91.5(4) . . . . ?
C11 U1 C3' C8' -32.4(4) . . . . ?
C11 U1 C4' C3' -114.9(4) . . . . ?
C11 U1 C4' C5' 130.6(3) . . . . ?
C11 U1 C4' C9' 7.9(4) . . . . ?
C11 U1 C5' C1' 169.4(4) . . . . ?
C11 U1 C5' C4' -76.9(4) . . . . ?
C11 U1 C5' C10' 47.0(4) . . . . ?
C11 U1 C11' C12' 116.7(6) . . . . ?
C11 U1 C11' C15' 2.7(6) . . . . ?
C11 U1 C11' C16' -120.5(6) . . . . ?
C11 U1 C12' C11' -20.5(3) . . . . ?
C11 U1 C12' C13' 93.1(3) . . . . ?
C11 U1 C12' C17' -144.0(3) . . . . ?
C11 U1 C13' C12' -55.4(2) . . . . ?
C11 U1 C13' C14' 57.9(2) . . . . ?
C11 U1 C13' C18' -178.8(2) . . . . ?
C11 U1 C14' C13' -90.8(2) . . . . ?
C11 U1 C14' C15' 22.7(2) . . . . ?
C11 U1 C14' C19' 146.2(3) . . . . ?
C11 U1 C15' C11' -2.4(6) . . . . ?
C11 U1 C15' C14' -116.3(6) . . . . ?
C11 U1 C15' C20' 120.9(6) . . . . ?
C11 C12 C13 U1 67.50(12) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C11 C12 C13 C18 180.0 . . . . ?
C12 U1 N1 Si1 91.7(12) . . . . ?
C12 U1 C1 C2 13.7(3) . . . . ?
C12 U1 C1 C5 126.9(3) . . . . ?
C12 U1 C1 C6 -109.6(3) . . . . ?
C12 U1 C2 C1 -171.4(2) . . . . ?
C12 U1 C2 C3 75.3(2) . . . . ?
C12 U1 C2 C7 -48.4(2) . . . . ?
C12 U1 C3 C2 -115.6(2) . . . . ?
C12 U1 C3 C4 130.5(2) . . . . ?
C12 U1 C3 C8 7.1(2) . . . . ?
C12 U1 C4 C3 -60.6(2) . . . . ?
C12 U1 C4 C5 -174.7(2) . . . . ?
C12 U1 C4 C9 62.5(2) . . . . ?
C12 U1 C5 C1 -104.0(4) . . . . ?
C12 U1 C5 C4 9.6(4) . . . . ?
C12 U1 C5 C10 133.2(4) . . . . ?
C12 U1 C11 C15 -111.5 . . . . ?
C12 U1 C11 C16 124.2 . . . . ?
C12 U1 C13 C14 115.15(6) . . . . ?
C12 U1 C13 C18 -121.13(5) . . . . ?
C12 U1 C14 C13 -36.3 . . . . ?
C12 U1 C14 C15 79.04(6) . . . . ?
C12 U1 C14 C19 -159.8 . . . . ?
C12 U1 C15 C11 38.2 . . . . ?
C12 U1 C15 C14 -74.48(5) . . . . ?
C12 U1 C15 C20 160.2 . . . . ?
C12 U1 C1' C2' -42.2(9) . . . . ?
C12 U1 C1' C5' 70.5(9) . . . . ?
C12 U1 C1' C6' -165.4(9) . . . . ?
C12 U1 C2' C1' 158.5(4) . . . . ?
C12 U1 C2' C3' 45.7(4) . . . . ?
C12 U1 C2' C7' -78.3(4) . . . . ?
C12 U1 C3' C2' -144.6(4) . . . . ?
C12 U1 C3' C4' 101.6(4) . . . . ?
C12 U1 C3' C8' -22.3(4) . . . . ?
C12 U1 C4' C3' -88.0(4) . . . . ?
C12 U1 C4' C5' 157.5(4) . . . . ?
C12 U1 C4' C9' 34.8(4) . . . . ?
C12 U1 C5' C1' -144.9(5) . . . . ?
C12 U1 C5' C4' -31.2(5) . . . . ?
C12 U1 C5' C10' 92.7(5) . . . . ?
C12 U1 C11' C12' -12.6(5) . . . . ?
C12 U1 C11' C15' -126.5(5) . . . . ?
C12 U1 C11' C16' 110.3(5) . . . . ?
C12 U1 C12' C11' 21.5(8) . . . . ?
C12 U1 C12' C13' 135.0(8) . . . . ?
C12 U1 C12' C17' -102.1(8) . . . . ?
C12 U1 C13' C12' -12.9(3) . . . . ?
C12 U1 C13' C14' 100.3(2) . . . . ?
C12 U1 C13' C18' -136.3(3) . . . . ?
C12 U1 C14' C13' -51.7(2) . . . . ?
C12 U1 C14' C15' 61.8(2) . . . . ?
C12 U1 C14' C19' -174.6(2) . . . . ?
C12 U1 C15' C11' 22.8(3) . . . . ?
C12 U1 C15' C14' -91.2(3) . . . . ?
C12 U1 C15' C20' 146.0(3) . . . . ?
C12 C11 C15 U1 -73.06(12) . . . . ?
C12 C11 C15 C14 0.0 . . . . ?
C12 C11 C15 C20 180.0 . . . . ?
C12 C13 C14 U1 63.85(11) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C12 C13 C14 C19 180.0 . . . . ?
C13 C14 C15 U1 67.06(12) . . . . ?
C13 C14 C15 C11 0.0 . . . . ?
C13 C14 C15 C20 180.0 . . . . ?
C15 C11 C12 U1 73.36(12) . . . . ?
C15 C11 C12 C13 0.0 . . . . ?
C15 C11 C12 C17 180.0 . . . . ?
C16 C11 C12 U1 -106.64(12) . . . . ?
C16 C11 C12 C13 180.0 . . . . ?
C16 C11 C12 C17 0.0 . . . . ?
C16 C11 C15 U1 106.94(12) . . . . ?
C16 C11 C15 C14 180.0 . . . . ?
C16 C11 C15 C20 0.0 . . . . ?
C17 C12 C13 U1 -112.50(12) . . . . ?
C17 C12 C13 C14 180.0 . . . . ?
C17 C12 C13 C18 0.0 . . . . ?
C18 C13 C14 U1 -116.15(11) . . . . ?
C18 C13 C14 C15 180.0 . . . . ?
C18 C13 C14 C19 0.0 . . . . ?
C19 C14 C15 U1 -112.94(12) . . . . ?
C19 C14 C15 C11 180.0 . . . . ?
C19 C14 C15 C20 0.0 . . . . ?
C21 Si1 N1 U1 -70.0(13) . . . . ?
C22 Si1 N1 U1 47.3(13) . . . . ?
C23 Si1 N1 U1 171.9(13) . . . . ?
C1' U1 N1 Si1 -94.3(12) . . . . ?
C1' U1 C1 C2 -123.0(7) . . . . ?
C1' U1 C1 C5 -9.8(7) . . . . ?
C1' U1 C1 C6 113.7(7) . . . . ?
C1' U1 C2 C1 20.9(3) . . . . ?
C1' U1 C2 C3 -92.4(3) . . . . ?
C1' U1 C2 C7 143.9(3) . . . . ?
C1' U1 C3 C2 58.5(3) . . . . ?
C1' U1 C3 C4 -55.4(3) . . . . ?
C1' U1 C3 C8 -178.7(3) . . . . ?
C1' U1 C4 C3 95.6(3) . . . . ?
C1' U1 C4 C5 -18.5(3) . . . . ?
C1' U1 C4 C9 -141.3(3) . . . . ?
C1' U1 C5 C1 11.2(8) . . . . ?
C1' U1 C5 C4 124.8(8) . . . . ?
C1' U1 C5 C10 -111.6(8) . . . . ?
C1' U1 C12 C11 -161.7(6) . . . . ?
C1' U1 C12 C13 -49.2(6) . . . . ?
C1' U1 C12 C17 76.1(6) . . . . ?
C1' U1 C13 C12 154.7(4) . . . . ?
C1' U1 C13 C14 -90.1(4) . . . . ?
C1' U1 C13 C18 33.6(4) . . . . ?
C1' U1 C14 C13 112.5(3) . . . . ?
C1' U1 C14 C15 -132.2(3) . . . . ?
C1' U1 C14 C19 -11.0(3) . . . . ?
C1' U1 C15 C11 -175.6(3) . . . . ?
C1' U1 C15 C14 71.7(3) . . . . ?
C1' U1 C15 C20 -53.6(3) . . . . ?
C1' U1 C2' C3' -112.79(12) . . . . ?
C1' U1 C2' C7' 123.14(11) . . . . ?
C1' U1 C3' C2' 37.65(10) . . . . ?
C1' U1 C3' C4' -76.18(14) . . . . ?
C1' U1 C3' C8' 160.0 . . . . ?
C1' U1 C4' C3' 77.40(15) . . . . ?
C1' U1 C4' C5' -37.13(10) . . . . ?
C1' U1 C4' C9' -159.83(6) . . . . ?
C1' U1 C5' C4' 113.76(13) . . . . ?
C1' U1 C5' C10' -122.32(13) . . . . ?
C1' U1 C12' C11' 175.4(5) . . . . ?
C1' U1 C12' C13' -71.1(5) . . . . ?
C1' U1 C12' C17' 51.8(5) . . . . ?
C1' U1 C13' C12' 136.4(4) . . . . ?
C1' U1 C13' C14' -110.3(4) . . . . ?
C1' U1 C13' C18' 13.0(4) . . . . ?
C1' U1 C14' C13' 95.6(4) . . . . ?
C1' U1 C14' C15' -151.0(4) . . . . ?
C1' U1 C14' C19' -27.4(4) . . . . ?
C1' U1 C15' C11' 171.3(6) . . . . ?
C1' U1 C15' C14' 57.4(6) . . . . ?
C1' U1 C15' C20' -65.4(6) . . . . ?
C1' C2' C3' U1 -69.4(3) . . . . ?
C1' C2' C3' C4' 0.0 . . . . ?
C1' C2' C3' C8' 180.0 . . . . ?
C2' U1 N1 Si1 -79.0(12) . . . . ?
C2' U1 C1 C2 10.5(7) . . . . ?
C2' U1 C1 C5 123.7(7) . . . . ?
C2' U1 C1 C6 -112.8(7) . . . . ?
C2' U1 C2 C1 -12.4(8) . . . . ?
C2' U1 C2 C3 -125.7(8) . . . . ?
C2' U1 C2 C7 110.6(8) . . . . ?
C2' U1 C3 C2 18.0(3) . . . . ?
C2' U1 C3 C4 -95.9(3) . . . . ?
C2' U1 C3 C8 140.7(3) . . . . ?
C2' U1 C4 C3 55.3(3) . . . . ?
C2' U1 C4 C5 -58.8(3) . . . . ?
C2' U1 C4 C9 178.4(3) . . . . ?
C2' U1 C5 C1 -21.1(3) . . . . ?
C2' U1 C5 C4 92.5(3) . . . . ?
C2' U1 C5 C10 -143.8(3) . . . . ?
C2' U1 C11 C12 -15.4(6) . . . . ?
C2' U1 C11 C15 -126.9(6) . . . . ?
C2' U1 C11 C16 108.8(6) . . . . ?
C2' U1 C12 C11 172.8(3) . . . . ?
C2' U1 C12 C13 -74.7(3) . . . . ?
C2' U1 C12 C17 50.6(3) . . . . ?
C2' U1 C13 C12 122.8(2) . . . . ?
C2' U1 C13 C14 -122.0(2) . . . . ?
C2' U1 C13 C18 1.7(2) . . . . ?
C2' U1 C14 C13 75.0(3) . . . . ?
C2' U1 C14 C15 -169.7(3) . . . . ?
C2' U1 C14 C19 -48.5(3) . . . . ?
C2' U1 C15 C11 133.1(7) . . . . ?
C2' U1 C15 C14 20.4(7) . . . . ?
C2' U1 C15 C20 -104.9(7) . . . . ?
C2' U1 C1' C5' 112.75(13) . . . . ?
C2' U1 C1' C6' -123.21(12) . . . . ?
C2' U1 C3' C4' -113.83(13) . . . . ?
C2' U1 C3' C8' 122.30(13) . . . . ?
C2' U1 C4' C3' 37.07(10) . . . . ?
C2' U1 C4' C5' -77.45(16) . . . . ?
C2' U1 C4' C9' 159.84(5) . . . . ?
C2' U1 C5' C1' -37.66(10) . . . . ?
C2' U1 C5' C4' 76.10(15) . . . . ?
C2' U1 C5' C10' -160.0 . . . . ?
C2' U1 C11' C12' -53.5(5) . . . . ?
C2' U1 C11' C15' -167.5(5) . . . . ?
C2' U1 C11' C16' 69.3(5) . . . . ?
C2' U1 C12' C11' 146.7(3) . . . . ?
C2' U1 C12' C13' -99.8(3) . . . . ?
C2' U1 C12' C17' 23.1(3) . . . . ?
C2' U1 C13' C12' 100.0(3) . . . . ?
C2' U1 C13' C14' -146.7(3) . . . . ?
C2' U1 C13' C18' -23.4(3) . . . . ?
C2' U1 C14' C13' 53.6(5) . . . . ?
C2' U1 C14' C15' 167.1(5) . . . . ?
C2' U1 C14' C19' -69.3(5) . . . . ?
C2' C1' C5' U1 69.6(3) . . . . ?
C2' C1' C5' C4' 0.0 . . . . ?
C2' C1' C5' C10' 180.0 . . . . ?
C2' C3' C4' U1 -66.9(3) . . . . ?
C2' C3' C4' C5' 0.0 . . . . ?
C2' C3' C4' C9' 180.0 . . . . ?
C3' C4' C5' U1 -67.0(3) . . . . ?
C3' C4' C5' C1' 0.0 . . . . ?
C3' C4' C5' C10' 180.0 . . . . ?
C5' C1' C2' U1 -71.1(3) . . . . ?
C5' C1' C2' C3' 0.0 . . . . ?
C5' C1' C2' C7' 180.0 . . . . ?
C6' C1' C2' U1 108.9(3) . . . . ?
C6' C1' C2' C3' 180.0 . . . . ?
C6' C1' C2' C7' 0.0 . . . . ?
C6' C1' C5' U1 -110.4(3) . . . . ?
C6' C1' C5' C4' 180.0 . . . . ?
C6' C1' C5' C10' 0.0 . . . . ?
C7' C2' C3' U1 110.6(3) . . . . ?
C7' C2' C3' C4' 180.0 . . . . ?
C7' C2' C3' C8' 0.0 . . . . ?
C8' C3' C4' U1 113.1(3) . . . . ?
C8' C3' C4' C5' 180.0 . . . . ?
C8' C3' C4' C9' 0.0 . . . . ?
C9' C4' C5' U1 113.0(3) . . . . ?
C9' C4' C5' C1' 180.0 . . . . ?
C9' C4' C5' C10' 0.0 . . . . ?
C11' C12' C13' U1 69.3(3) . . . . ?
C11' C12' C13' C14' 0.0 . . . . ?
C11' C12' C13' C18' 180.0 . . . . ?
C12' U1 N1 Si1 102.7(12) . . . . ?
C12' U1 C1 C2 -1.9(4) . . . . ?
C12' U1 C1 C5 111.3(4) . . . . ?
C12' U1 C1 C6 -125.2(4) . . . . ?
C12' U1 C2 C1 178.7(3) . . . . ?
C12' U1 C2 C3 65.4(3) . . . . ?
C12' U1 C2 C7 -58.3(3) . . . . ?
C12' U1 C3 C2 -120.5(3) . . . . ?
C12' U1 C3 C4 125.6(3) . . . . ?
C12' U1 C3 C8 2.2(3) . . . . ?
C12' U1 C4 C3 -60.4(3) . . . . ?
C12' U1 C4 C5 -174.5(3) . . . . ?
C12' U1 C4 C9 62.7(3) . . . . ?
C12' U1 C5 C1 -105.5(4) . . . . ?
C12' U1 C5 C4 8.1(4) . . . . ?
C12' U1 C5 C10 131.7(4) . . . . ?
C12' U1 C11 C12 15.3(3) . . . . ?
C12' U1 C11 C15 -96.2(3) . . . . ?
C12' U1 C11 C16 139.5(3) . . . . ?
C12' U1 C12 C11 -125.3(8) . . . . ?
C12' U1 C12 C13 -12.8(8) . . . . ?
C12' U1 C12 C17 112.5(8) . . . . ?
C12' U1 C13 C12 8.2(5) . . . . ?
C12' U1 C13 C14 123.3(5) . . . . ?
C12' U1 C13 C18 -112.9(5) . . . . ?
C12' U1 C14 C13 -23.2(2) . . . . ?
C12' U1 C14 C15 92.1(2) . . . . ?
C12' U1 C14 C19 -146.7(2) . . . . ?
C12' U1 C15 C11 53.3(2) . . . . ?
C12' U1 C15 C14 -59.4(2) . . . . ?
C12' U1 C15 C20 175.3(2) . . . . ?
C12' U1 C1' C2' -54.0(8) . . . . ?
C12' U1 C1' C5' 58.7(8) . . . . ?
C12' U1 C1' C6' -177.2(8) . . . . ?
C12' U1 C2' C1' 146.5(5) . . . . ?
C12' U1 C2' C3' 33.7(5) . . . . ?
C12' U1 C2' C7' -90.3(5) . . . . ?
C12' U1 C3' C2' -152.0(4) . . . . ?
C12' U1 C3' C4' 94.2(4) . . . . ?
C12' U1 C3' C8' -29.7(4) . . . . ?
C12' U1 C4' C3' -90.0(4) . . . . ?
C12' U1 C4' C5' 155.5(4) . . . . ?
C12' U1 C4' C9' 32.8(4) . . . . ?
C12' U1 C5' C1' -143.6(5) . . . . ?
C12' U1 C5' C4' -29.8(5) . . . . ?
C12' U1 C5' C10' 94.1(5) . . . . ?
C12' U1 C11' C15' -113.95(12) . . . . ?
C12' U1 C11' C16' 122.85(12) . . . . ?
C12' U1 C13' C14' 113.25(11) . . . . ?
C12' U1 C13' C18' -123.40(10) . . . . ?
C12' U1 C14' C13' -37.19(8) . . . . ?
C12' U1 C14' C15' 76.28(12) . . . . ?
C12' U1 C14' C19' -160.2 . . . . ?
C12' U1 C15' C11' 36.83(8) . . . . ?
C12' U1 C15' C14' -77.08(14) . . . . ?
C12' U1 C15' C20' 160.1 . . . . ?
C12' C11' C15' U1 -67.7(3) . . . . ?
C12' C11' C15' C14' 0.0 . . . . ?
C12' C11' C15' C20' 180.0 . . . . ?
C12' C13' C14' U1 69.4(3) . . . . ?
C12' C13' C14' C15' 0.0 . . . . ?
C12' C13' C14' C19' 180.0 . . . . ?
C13' U1 N1 Si1 135.6(11) . . . . ?
C13' U1 C1 C2 -44.8(4) . . . . ?
C13' U1 C1 C5 68.3(4) . . . . ?
C13' U1 C1 C6 -168.1(4) . . . . ?
C13' U1 C2 C1 147.0(3) . . . . ?
C13' U1 C2 C3 33.7(3) . . . . ?
C13' U1 C2 C7 -90.0(3) . . . . ?
C13' U1 C3 C2 -148.4(3) . . . . ?
C13' U1 C3 C4 97.7(3) . . . . ?
C13' U1 C3 C8 -25.7(3) . . . . ?
C13' U1 C4 C3 -80.8(3) . . . . ?
C13' U1 C4 C5 165.1(3) . . . . ?
C13' U1 C4 C9 42.3(3) . . . . ?
C13' U1 C5 C1 -130.4(3) . . . . ?
C13' U1 C5 C4 -16.8(3) . . . . ?
C13' U1 C5 C10 106.8(3) . . . . ?
C13' U1 C11 C12 57.3(2) . . . . ?
C13' U1 C11 C15 -54.2(2) . . . . ?
C13' U1 C11 C16 -178.6(2) . . . . ?
C13' U1 C12 C11 -91.1(3) . . . . ?
C13' U1 C12 C13 21.5(3) . . . . ?
C13' U1 C12 C17 146.8(3) . . . . ?
C13' U1 C13 C12 -120.0(6) . . . . ?
C13' U1 C13 C14 -4.8(6) . . . . ?
C13' U1 C13 C18 118.9(6) . . . . ?
C13' U1 C14 C13 5.6(7) . . . . ?
C13' U1 C14 C15 120.9(7) . . . . ?
C13' U1 C14 C19 -117.9(7) . . . . ?
C13' U1 C15 C11 93.9(3) . . . . ?
C13' U1 C15 C14 -18.8(3) . . . . ?
C13' U1 C15 C20 -144.1(3) . . . . ?
C13' U1 C1' C2' -90.8(6) . . . . ?
C13' U1 C1' C5' 21.9(6) . . . . ?
C13' U1 C1' C6' 146.0(6) . . . . ?
C13' U1 C2' C1' 110.9(5) . . . . ?
C13' U1 C2' C3' -1.9(6) . . . . ?
C13' U1 C2' C7' -126.0(5) . . . . ?
C13' U1 C3' C2' 178.4(5) . . . . ?
C13' U1 C3' C4' 64.6(4) . . . . ?
C13' U1 C3' C8' -59.3(4) . . . . ?
C13' U1 C4' C3' -114.1(5) . . . . ?
C13' U1 C4' C5' 131.4(5) . . . . ?
C13' U1 C4' C9' 8.7(5) . . . . ?
C13' U1 C5' C1' -162.7(5) . . . . ?
C13' U1 C5' C4' -48.9(4) . . . . ?
C13' U1 C5' C10' 75.0(5) . . . . ?
C13' U1 C11' C12' 37.16(8) . . . . ?
C13' U1 C11' C15' -76.78(12) . . . . ?
C13' U1 C11' C16' 160.0 . . . . ?
C13' U1 C12' C11' -113.52(11) . . . . ?
C13' U1 C12' C17' 122.93(11) . . . . ?
C13' U1 C14' C15' 113.48(10) . . . . ?
C13' U1 C14' C19' -122.97(10) . . . . ?
C13' U1 C15' C11' 76.73(12) . . . . ?
C13' U1 C15' C14' -37.19(8) . . . . ?
C13' U1 C15' C20' -160.0 . . . . ?
C13' C14' C15' U1 68.4(3) . . . . ?
C13' C14' C15' C11' 0.0 . . . . ?
C13' C14' C15' C20' 180.0 . . . . ?
C14' U1 N1 Si1 132.5(12) . . . . ?
C14' U1 C1 C2 -87.7(5) . . . . ?
C14' U1 C1 C5 25.5(5) . . . . ?
C14' U1 C1 C6 149.0(5) . . . . ?
C14' U1 C2 C1 128.0(3) . . . . ?
C14' U1 C2 C3 14.7(3) . . . . ?
C14' U1 C2 C7 -109.0(3) . . . . ?
C14' U1 C3 C2 -169.3(2) . . . . ?
C14' U1 C3 C4 76.8(3) . . . . ?
C14' U1 C3 C8 -46.6(2) . . . . ?
C14' U1 C4 C3 -109.4(3) . . . . ?
C14' U1 C4 C5 136.5(3) . . . . ?
C14' U1 C4 C9 13.7(3) . . . . ?
C14' U1 C5 C1 -164.3(3) . . . . ?
C14' U1 C5 C4 -50.7(3) . . . . ?
C14' U1 C5 C10 72.9(3) . . . . ?
C14' U1 C11 C12 99.3(3) . . . . ?
C14' U1 C11 C15 -12.2(3) . . . . ?
C14' U1 C11 C16 -136.5(3) . . . . ?
C14' U1 C12 C11 -52.4(2) . . . . ?
C14' U1 C12 C13 60.1(2) . . . . ?
C14' U1 C12 C17 -174.6(2) . . . . ?
C14' U1 C13 C12 -93.5(2) . . . . ?
C14' U1 C13 C14 21.7(2) . . . . ?
C14' U1 C13 C18 145.4(2) . . . . ?
C14' U1 C14 C13 -129.7(5) . . . . ?
C14' U1 C14 C15 -14.4(5) . . . . ?
C14' U1 C14 C19 106.8(5) . . . . ?
C14' U1 C15 C11 137.3(9) . . . . ?
C14' U1 C15 C14 24.6(9) . . . . ?
C14' U1 C15 C20 -100.7(9) . . . . ?
C14' U1 C1' C2' -129.9(6) . . . . ?
C14' U1 C1' C5' -17.2(6) . . . . ?
C14' U1 C1' C6' 106.9(6) . . . . ?
C14' U1 C2' C1' 82.4(8) . . . . ?
C14' U1 C2' C3' -30.4(8) . . . . ?
C14' U1 C2' C7' -154.5(7) . . . . ?
C14' U1 C3' C2' 160.9(5) . . . . ?
C14' U1 C3' C4' 47.0(4) . . . . ?
C14' U1 C3' C8' -76.8(4) . . . . ?
C14' U1 C4' C3' -139.4(4) . . . . ?
C14' U1 C4' C5' 106.0(4) . . . . ?
C14' U1 C4' C9' -16.7(4) . . . . ?
C14' U1 C5' C1' 167.0(4) . . . . ?
C14' U1 C5' C4' -79.2(4) . . . . ?
C14' U1 C5' C10' 44.7(4) . . . . ?
C14' U1 C11' C12' 77.08(13) . . . . ?
C14' U1 C11' C15' -36.87(8) . . . . ?
C14' U1 C11' C16' -160.1 . . . . ?
C14' U1 C12' C11' -76.31(12) . . . . ?
C14' U1 C12' C13' 37.21(8) . . . . ?
C14' U1 C12' C17' 160.1 . . . . ?
C14' U1 C13' C12' -113.25(11) . . . . ?
C14' U1 C13' C18' 123.35(10) . . . . ?
C14' U1 C15' C11' 113.92(12) . . . . ?
C14' U1 C15' C20' -122.83(12) . . . . ?
C15' C11' C12' U1 68.3(3) . . . . ?
C15' C11' C12' C13' 0.0 . . . . ?
C15' C11' C12' C17' 180.0 . . . . ?
C16' C11' C12' U1 -111.7(3) . . . . ?
C16' C11' C12' C13' 180.0 . . . . ?
C16' C11' C12' C17' 0.0 . . . . ?
C16' C11' C15' U1 112.3(3) . . . . ?
C16' C11' C15' C14' 180.0 . . . . ?
C16' C11' C15' C20' 0.0 . . . . ?
C17' C12' C13' U1 -110.7(3) . . . . ?
C17' C12' C13' C14' 180.0 . . . . ?
C17' C12' C13' C18' 0.0 . . . . ?
C18' C13' C14' U1 -110.6(3) . . . . ?
C18' C13' C14' C15' 180.0 . . . . ?
C18' C13' C14' C19' 0.0 . . . . ?
C19' C14' C15' U1 -111.6(3) . . . . ?
C19' C14' C15' C11' 180.0 . . . . ?
C19' C14' C15' C20' 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
