# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_m_b
_database_code_depnum_ccdc_archive 'CCDC 1826642'
loop_
_audit_author_name
_audit_author_address
'Sean Vilanova' 'University of Missouri - Columbia'

_audit_update_record             
;
2018-02-28 deposited with the CCDC.	2020-05-21 downloaded from the CCDC.
;
# publcif _publ_body_element loop end
_audit_creation_date             2017-09-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.06.18 svn.r2945 for OlexSys, GUI svn.r4846)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H59 N2 P Si2 U'
_chemical_formula_sum            'C35 H59 N2 P Si2 U'
_chemical_formula_weight         833.02
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   20.0922(13)
_cell_length_b                   11.4805(6)
_cell_length_c                   18.3590(11)
_cell_angle_alpha                90
_cell_angle_beta                 120.155(3)
_cell_angle_gamma                90
_cell_volume                     3661.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9848
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.567
_exptl_absorpt_correction_T_max  0.5633
_exptl_absorpt_correction_T_min  0.4544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0901 before and 0.0692 after correction.
The Ratio of minimum to maximum transmission is 0.8067.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_special_details           ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         2.345
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                6935
_reflns_number_total             7456
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.149(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         7456
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0224
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0392
_refine_ls_wR_factor_ref         0.0404
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C28(H28), C26(H26)
2.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C23(H23A,H23B,H23C), C16(H16A,H16B,H16C), C20(H20A,H20B,
 H20C), C9(H9A,H9B,H9C), C34(H34A,H34B,H34C), C33(H33A,H33B,H33C), C32(H32A,
 H32B,H32C), C6(H6A,H6B,H6C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C7(H7A,
 H7B,H7C), C10(H10A,H10B,H10C), C35(H35A,H35B,H35C), C21(H21A,H21B,H21C),
 C30(H30A,H30B,H30C), C22(H22A,H22B,H22C), C8(H8A,H8B,H8C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.44122(2) 0.72889(2) 0.50131(2) 0.01138(5) Uani 1 1 d . . . . .
P1 P 0.59390(9) 0.74022(12) 0.50940(9) 0.0162(3) Uani 1 1 d . . . . .
Si1 Si 0.54208(9) 0.49062(13) 0.45305(10) 0.0192(4) Uani 1 1 d . . . . .
Si2 Si 0.55470(9) 0.99464(13) 0.50744(10) 0.0176(4) Uani 1 1 d . . . . .
C15 C 0.2783(3) 0.7465(4) 0.4258(4) 0.0169(13) Uani 1 1 d . . . . .
C4 C 0.5440(4) 0.6609(7) 0.6664(5) 0.0189(19) Uani 1 1 d . . . . .
N2 N 0.5292(2) 0.8492(4) 0.4969(3) 0.0152(10) Uani 1 1 d . . . . .
C12 C 0.3240(4) 0.6974(7) 0.3378(5) 0.0171(18) Uani 1 1 d . . . . .
C11 C 0.2936(3) 0.6510(5) 0.3871(3) 0.0161(12) Uani 1 1 d . . . . .
C18 C 0.3413(4) 0.9090(6) 0.2948(4) 0.0285(18) Uani 1 1 d . . . . .
H18A H 0.3847 0.9591 0.3319 0.043 Uiso 1 1 calc GR . . . .
H18B H 0.2948 0.9566 0.2635 0.043 Uiso 1 1 calc GR . . . .
H18C H 0.3525 0.8690 0.2551 0.043 Uiso 1 1 calc GR . . . .
C1 C 0.4181(3) 0.6499(5) 0.6313(3) 0.0198(13) Uani 1 1 d . . . . .
C23 C 0.5549(3) 0.4808(5) 0.3593(3) 0.0240(14) Uani 1 1 d . . . . .
H23A H 0.5111 0.5180 0.3109 0.036 Uiso 1 1 calc GR . . . .
H23B H 0.5577 0.3988 0.3463 0.036 Uiso 1 1 calc GR . . . .
H23C H 0.6026 0.5205 0.3714 0.036 Uiso 1 1 calc GR . . . .
C16 C 0.2718(3) 0.5268(5) 0.3885(4) 0.0264(14) Uani 1 1 d . . . . .
H16A H 0.2603 0.4887 0.3356 0.040 Uiso 1 1 calc GR . . . .
H16B H 0.2262 0.5239 0.3948 0.040 Uiso 1 1 calc GR . . . .
H16C H 0.3146 0.4862 0.4359 0.040 Uiso 1 1 calc GR . . . .
C13 C 0.3283(3) 0.8194(5) 0.3474(4) 0.0176(12) Uani 1 1 d . . . . .
C2 C 0.4415(3) 0.7671(5) 0.6514(4) 0.0219(13) Uani 1 1 d . . . . .
C20 C 0.2276(4) 0.7441(5) 0.4631(4) 0.0303(16) Uani 1 1 d . . . . .
H20A H 0.2185 0.6632 0.4727 0.046 Uiso 1 1 calc GR . . . .
H20B H 0.1784 0.7815 0.4245 0.046 Uiso 1 1 calc GR . . . .
H20C H 0.2525 0.7861 0.5169 0.046 Uiso 1 1 calc GR . . . .
C9 C 0.6268(3) 0.6244(6) 0.6988(4) 0.0395(18) Uani 1 1 d . . . . .
H9A H 0.6316 0.5400 0.7084 0.059 Uiso 1 1 calc GR . . . .
H9B H 0.6605 0.6648 0.7518 0.059 Uiso 1 1 calc GR . . . .
H9C H 0.6418 0.6446 0.6571 0.059 Uiso 1 1 calc GR . . . .
C5 C 0.4806(3) 0.5851(5) 0.6390(3) 0.0232(14) Uani 1 1 d . . . . .
N1 N 0.5245(2) 0.6309(4) 0.4734(3) 0.0153(10) Uani 1 1 d . . . . .
C34 C 0.5463(3) 1.0591(5) 0.4092(4) 0.0271(14) Uani 1 1 d . . . . .
H34A H 0.5772 1.0133 0.3920 0.041 Uiso 1 1 calc GR . . . .
H34B H 0.5650 1.1396 0.4202 0.041 Uiso 1 1 calc GR . . . .
H34C H 0.4923 1.0579 0.3641 0.041 Uiso 1 1 calc GR . . . .
C33 C 0.6574(3) 1.0181(5) 0.5895(4) 0.0291(15) Uani 1 1 d . . . . .
H33A H 0.6653 0.9945 0.6446 0.044 Uiso 1 1 calc GR . . . .
H33B H 0.6704 1.1007 0.5912 0.044 Uiso 1 1 calc GR . . . .
H33C H 0.6906 0.9714 0.5760 0.044 Uiso 1 1 calc GR . . . .
C32 C 0.4958(3) 0.7914(5) 0.2998(4) 0.0221(13) Uani 1 1 d . . . . .
H32A H 0.4823 0.8667 0.2708 0.033 Uiso 1 1 calc GR . . . .
H32B H 0.4797 0.7900 0.3421 0.033 Uiso 1 1 calc GR . . . .
H32C H 0.4695 0.7289 0.2588 0.033 Uiso 1 1 calc GR . . . .
C6 C 0.3475(4) 0.5949(6) 0.6255(4) 0.0422(19) Uani 1 1 d . . . . .
H6A H 0.3122 0.6560 0.6227 0.063 Uiso 1 1 calc GR . . . .
H6B H 0.3626 0.5464 0.6754 0.063 Uiso 1 1 calc GR . . . .
H6C H 0.3217 0.5465 0.5748 0.063 Uiso 1 1 calc GR . . . .
C17 C 0.3372(3) 0.6282(5) 0.2764(4) 0.0271(14) Uani 1 1 d . . . . .
H17A H 0.3911 0.6032 0.3039 0.041 Uiso 1 1 calc GR . . . .
H17B H 0.3255 0.6768 0.2275 0.041 Uiso 1 1 calc GR . . . .
H17C H 0.3036 0.5596 0.2579 0.041 Uiso 1 1 calc GR . . . .
C19 C 0.2866(3) 0.9699(5) 0.4225(4) 0.0292(15) Uani 1 1 d . . . . .
H19A H 0.3022 0.9759 0.4823 0.044 Uiso 1 1 calc GR . . . .
H19B H 0.2315 0.9866 0.3879 0.044 Uiso 1 1 calc GR . . . .
H19C H 0.3158 1.0262 0.4095 0.044 Uiso 1 1 calc GR . . . .
C7 C 0.3972(4) 0.8656(6) 0.6620(4) 0.0371(17) Uani 1 1 d . . . . .
H7A H 0.4234 0.9396 0.6666 0.056 Uiso 1 1 calc GR . . . .
H7B H 0.3945 0.8530 0.7132 0.056 Uiso 1 1 calc GR . . . .
H7C H 0.3450 0.8683 0.6131 0.056 Uiso 1 1 calc GR . . . .
C27 C 0.6930(4) 0.7559(4) 0.3249(4) 0.0197(13) Uani 1 1 d . . . . .
C10 C 0.4833(4) 0.4549(5) 0.6335(4) 0.0430(19) Uani 1 1 d . . . . .
H10A H 0.4326 0.4259 0.5910 0.065 Uiso 1 1 calc GR . . . .
H10B H 0.4978 0.4206 0.6884 0.065 Uiso 1 1 calc GR . . . .
H10C H 0.5214 0.4332 0.6175 0.065 Uiso 1 1 calc GR . . . .
C35 C 0.4903(3) 1.0808(5) 0.5331(4) 0.0287(15) Uani 1 1 d . . . . .
H35A H 0.4401 1.0912 0.4820 0.043 Uiso 1 1 calc GR . . . .
H35B H 0.5134 1.1571 0.5552 0.043 Uiso 1 1 calc GR . . . .
H35C H 0.4835 1.0392 0.5756 0.043 Uiso 1 1 calc GR . . . .
C28 C 0.6146(3) 0.7729(4) 0.2922(4) 0.0200(13) Uani 1 1 d . . . . .
H28 H 0.5829 0.7843 0.2332 0.024 Uiso 1 1 calc R . . . .
C25 C 0.7070(3) 0.7430(4) 0.4649(4) 0.0170(12) Uani 1 1 d . . . . .
C21 C 0.4574(3) 0.3962(5) 0.4264(4) 0.0293(15) Uani 1 1 d . . . . .
H21A H 0.4146 0.4180 0.3709 0.044 Uiso 1 1 calc GR . . . .
H21B H 0.4420 0.4065 0.4688 0.044 Uiso 1 1 calc GR . . . .
H21C H 0.4711 0.3146 0.4255 0.044 Uiso 1 1 calc GR . . . .
C30 C 0.7630(3) 0.7269(5) 0.5579(4) 0.0273(14) Uani 1 1 d . . . . .
H30A H 0.7591 0.7933 0.5892 0.041 Uiso 1 1 calc GR . . . .
H30B H 0.8155 0.7221 0.5675 0.041 Uiso 1 1 calc GR . . . .
H30C H 0.7506 0.6550 0.5773 0.041 Uiso 1 1 calc GR . . . .
C24 C 0.6259(3) 0.7572(4) 0.4296(4) 0.0175(13) Uani 1 1 d . . . . .
C14 C 0.3024(3) 0.8492(5) 0.4040(3) 0.0163(12) Uani 1 1 d . . . . .
C22 C 0.6295(4) 0.4239(6) 0.5439(4) 0.0357(17) Uani 1 1 d . . . . .
H22A H 0.6352 0.3434 0.5300 0.054 Uiso 1 1 calc GR . . . .
H22B H 0.6239 0.4244 0.5939 0.054 Uiso 1 1 calc GR . . . .
H22C H 0.6752 0.4688 0.5553 0.054 Uiso 1 1 calc GR . . . .
C29 C 0.5803(3) 0.7739(5) 0.3417(3) 0.0166(12) Uani 1 1 d . . . . .
C3 C 0.5200(4) 0.7743(6) 0.6734(3) 0.0237(14) Uani 1 1 d . . . . .
C8 C 0.5732(4) 0.8755(7) 0.7139(4) 0.041(2) Uani 1 1 d . . . . .
H8A H 0.6110 0.8780 0.6950 0.061 Uiso 1 1 calc GR . . . .
H8B H 0.6001 0.8666 0.7753 0.061 Uiso 1 1 calc GR . . . .
H8C H 0.5435 0.9480 0.6979 0.061 Uiso 1 1 calc GR . . . .
C26 C 0.7379(3) 0.7432(4) 0.4121(4) 0.0192(13) Uani 1 1 d . . . . .
H26 H 0.7920 0.7343 0.4364 0.023 Uiso 1 1 calc R . . . .
C31 C 0.7283(4) 0.7487(5) 0.2703(4) 0.0312(16) Uani 1 1 d . . . . .
H31A H 0.7173 0.6722 0.2429 0.047 Uiso 1 1 calc GR . . . .
H31B H 0.7841 0.7593 0.3048 0.047 Uiso 1 1 calc GR . . . .
H31C H 0.7066 0.8098 0.2273 0.047 Uiso 1 1 calc GR . . . .


_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 C15 2.849(5) . ?
U1 C4 2.787(7) . ?
U1 N2 2.277(4) . ?
U1 C12 2.754(8) . ?
U1 C11 2.782(5) . ?
U1 C1 2.801(5) . ?
U1 C13 2.788(5) . ?
U1 C2 2.789(6) . ?
U1 C5 2.781(5) . ?
U1 N1 2.277(4) . ?
U1 C14 2.806(5) . ?
U1 C3 2.781(5) . ?
P1 N2 1.734(4) . ?
P1 N1 1.741(4) . ?
P1 C24 1.883(6) . ?
Si1 C23 1.868(5) . ?
Si1 N1 1.730(4) . ?
Si1 C21 1.863(6) . ?
Si1 C22 1.874(6) . ?
Si2 N2 1.728(4) . ?
Si2 C34 1.877(6) . ?
Si2 C33 1.865(6) . ?
Si2 C35 1.868(6) . ?
C15 C11 1.422(7) . ?
C15 C20 1.487(8) . ?
C15 C14 1.406(7) . ?
C4 C9 1.518(9) . ?
C4 C5 1.411(9) . ?
C4 C3 1.417(10) . ?
C12 C11 1.425(10) . ?
C12 C13 1.409(10) . ?
C12 C17 1.508(9) . ?
C11 C16 1.496(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C13 1.520(8) . ?
C1 C2 1.412(8) . ?
C1 C5 1.405(8) . ?
C1 C6 1.507(8) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C13 C14 1.418(8) . ?
C2 C7 1.510(8) . ?
C2 C3 1.422(9) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C5 C10 1.501(8) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 C29 1.485(8) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C14 1.499(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C27 C28 1.389(8) . ?
C27 C26 1.395(8) . ?
C27 C31 1.493(8) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C28 H28 0.9500 . ?
C28 C29 1.389(8) . ?
C25 C30 1.511(8) . ?
C25 C24 1.427(8) . ?
C25 C26 1.391(8) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C24 C29 1.413(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C3 C8 1.499(9) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C26 H26 0.9500 . ?
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
C4 U1 C15 126.27(19) . . ?
C4 U1 C1 48.15(18) . . ?
C4 U1 C13 171.0(2) . . ?
C4 U1 C2 48.5(2) . . ?
C4 U1 C14 141.89(19) . . ?
N2 U1 C15 131.49(15) . . ?
N2 U1 C4 92.50(18) . . ?
N2 U1 C12 107.2(2) . . ?
N2 U1 C11 136.15(16) . . ?
N2 U1 C1 133.68(16) . . ?
N2 U1 C13 89.38(16) . . ?
N2 U1 C2 108.87(16) . . ?
N2 U1 C5 121.40(17) . . ?
N2 U1 N1 67.69(16) . . ?
N2 U1 C14 102.72(15) . . ?
N2 U1 C3 85.25(17) . . ?
C12 U1 C15 48.3(2) . . ?
C12 U1 C4 155.4(2) . . ?
C12 U1 C11 29.8(2) . . ?
C12 U1 C1 118.0(2) . . ?
C12 U1 C13 29.4(2) . . ?
C12 U1 C2 132.4(2) . . ?
C12 U1 C5 127.6(2) . . ?
C12 U1 C14 48.56(18) . . ?
C12 U1 C3 161.8(2) . . ?
C11 U1 C15 29.22(15) . . ?
C11 U1 C4 131.01(19) . . ?
C11 U1 C1 88.14(16) . . ?
C11 U1 C13 48.65(16) . . ?
C11 U1 C2 105.51(17) . . ?
C11 U1 C14 48.40(16) . . ?
C1 U1 C15 78.20(16) . . ?
C1 U1 C14 99.45(16) . . ?
C13 U1 C15 47.87(16) . . ?
C13 U1 C1 125.81(17) . . ?
C13 U1 C2 122.67(17) . . ?
C13 U1 C14 29.37(16) . . ?
C2 U1 C15 84.31(17) . . ?
C2 U1 C1 29.26(16) . . ?
C2 U1 C14 93.42(16) . . ?
C5 U1 C15 102.54(17) . . ?
C5 U1 C4 29.36(19) . . ?
C5 U1 C11 101.70(17) . . ?
C5 U1 C1 29.16(16) . . ?
C5 U1 C13 149.06(17) . . ?
C5 U1 C2 48.43(16) . . ?
C5 U1 C14 127.51(17) . . ?
C5 U1 C3 48.62(17) . . ?
N1 U1 C15 136.06(15) . . ?
N1 U1 C4 83.06(19) . . ?
N1 U1 C12 90.75(19) . . ?
N1 U1 C11 107.29(16) . . ?
N1 U1 C1 119.13(16) . . ?
N1 U1 C13 105.78(16) . . ?
N1 U1 C2 131.54(16) . . ?
N1 U1 C5 90.31(16) . . ?
N1 U1 C14 135.04(16) . . ?
N1 U1 C3 106.53(17) . . ?
C14 U1 C15 28.78(15) . . ?
C3 U1 C15 113.49(18) . . ?
C3 U1 C4 29.5(2) . . ?
C3 U1 C11 134.36(18) . . ?
C3 U1 C1 48.43(17) . . ?
C3 U1 C13 142.26(18) . . ?
C3 U1 C2 29.57(18) . . ?
C3 U1 C14 116.60(17) . . ?
N2 P1 U1 49.06(14) . . ?
N2 P1 N1 93.8(2) . . ?
N2 P1 C24 110.4(2) . . ?
N1 P1 U1 49.10(14) . . ?
N1 P1 C24 107.5(2) . . ?
C24 P1 U1 135.00(19) . . ?
C23 Si1 C22 107.1(3) . . ?
N1 Si1 C23 113.2(2) . . ?
N1 Si1 C21 109.9(2) . . ?
N1 Si1 C22 113.0(3) . . ?
C21 Si1 C23 104.7(3) . . ?
C21 Si1 C22 108.6(3) . . ?
N2 Si2 C34 113.3(2) . . ?
N2 Si2 C33 112.0(2) . . ?
N2 Si2 C35 109.6(2) . . ?
C33 Si2 C34 104.4(3) . . ?
C33 Si2 C35 110.2(3) . . ?
C35 Si2 C34 107.1(3) . . ?
C11 C15 U1 72.8(3) . . ?
C11 C15 C20 125.9(5) . . ?
C20 C15 U1 131.3(4) . . ?
C14 C15 U1 73.9(3) . . ?
C14 C15 C11 108.2(5) . . ?
C14 C15 C20 124.1(5) . . ?
C9 C4 U1 124.9(4) . . ?
C5 C4 U1 75.1(4) . . ?
C5 C4 C9 125.8(7) . . ?
C5 C4 C3 108.2(6) . . ?
C3 C4 U1 75.0(4) . . ?
C3 C4 C9 125.1(7) . . ?
P1 N2 U1 95.81(19) . . ?
Si2 N2 U1 140.7(2) . . ?
Si2 N2 P1 121.5(2) . . ?
C11 C12 U1 76.2(4) . . ?
C11 C12 C17 124.8(7) . . ?
C13 C12 U1 76.6(4) . . ?
C13 C12 C11 108.2(6) . . ?
C13 C12 C17 126.4(7) . . ?
C17 C12 U1 120.6(4) . . ?
C15 C11 U1 78.0(3) . . ?
C15 C11 C12 107.3(5) . . ?
C15 C11 C16 126.1(5) . . ?
C12 C11 U1 74.0(4) . . ?
C12 C11 C16 126.1(6) . . ?
C16 C11 U1 120.3(3) . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
C2 C1 U1 74.9(3) . . ?
C2 C1 C6 126.6(6) . . ?
C5 C1 U1 74.6(3) . . ?
C5 C1 C2 108.4(5) . . ?
C5 C1 C6 123.2(6) . . ?
C6 C1 U1 129.0(4) . . ?
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 . . ?
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 C13 U1 74.0(4) . . ?
C12 C13 C18 127.8(6) . . ?
C12 C13 C14 108.0(5) . . ?
C18 C13 U1 125.7(4) . . ?
C14 C13 U1 76.0(3) . . ?
C14 C13 C18 123.0(6) . . ?
C1 C2 U1 75.9(3) . . ?
C1 C2 C7 127.4(6) . . ?
C1 C2 C3 107.8(5) . . ?
C7 C2 U1 122.4(4) . . ?
C3 C2 U1 74.9(3) . . ?
C3 C2 C7 124.2(6) . . ?
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 . . ?
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 . . ?
C4 C5 U1 75.6(4) . . ?
C4 C5 C10 125.5(6) . . ?
C1 C5 U1 76.2(3) . . ?
C1 C5 C4 108.1(6) . . ?
C1 C5 C10 125.6(6) . . ?
C10 C5 U1 122.2(4) . . ?
P1 N1 U1 95.62(19) . . ?
Si1 N1 U1 139.6(2) . . ?
Si1 N1 P1 122.8(3) . . ?
Si2 C34 H34A 109.5 . . ?
Si2 C34 H34B 109.5 . . ?
Si2 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si2 C33 H33A 109.5 . . ?
Si2 C33 H33B 109.5 . . ?
Si2 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
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 . . ?
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 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 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 . . ?
C28 C27 C26 116.7(5) . . ?
C28 C27 C31 122.4(6) . . ?
C26 C27 C31 120.9(6) . . ?
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 . . ?
Si2 C35 H35A 109.5 . . ?
Si2 C35 H35B 109.5 . . ?
Si2 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C27 C28 H28 118.4 . . ?
C29 C28 C27 123.1(5) . . ?
C29 C28 H28 118.4 . . ?
C24 C25 C30 124.0(5) . . ?
C26 C25 C30 116.6(5) . . ?
C26 C25 C24 119.4(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 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C25 C24 P1 113.1(4) . . ?
C29 C24 P1 128.6(4) . . ?
C29 C24 C25 118.2(5) . . ?
C15 C14 U1 77.3(3) . . ?
C15 C14 C13 108.2(5) . . ?
C15 C14 C19 124.6(5) . . ?
C13 C14 U1 74.6(3) . . ?
C13 C14 C19 125.9(5) . . ?
C19 C14 U1 124.5(3) . . ?
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 . . ?
C28 C29 C32 118.4(5) . . ?
C28 C29 C24 119.7(5) . . ?
C24 C29 C32 121.9(5) . . ?
C4 C3 U1 75.5(4) . . ?
C4 C3 C2 107.5(6) . . ?
C4 C3 C8 124.5(6) . . ?
C2 C3 U1 75.5(3) . . ?
C2 C3 C8 126.8(6) . . ?
C8 C3 U1 124.5(4) . . ?
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 . . ?
C27 C26 H26 118.6 . . ?
C25 C26 C27 122.8(5) . . ?
C25 C26 H26 118.6 . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31B 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
U1 P1 N2 Si2 167.0(4) . . . . ?
U1 P1 N1 Si1 -166.8(4) . . . . ?
U1 P1 C24 C25 -172.7(3) . . . . ?
U1 P1 C24 C29 2.9(6) . . . . ?
U1 C15 C11 C12 -68.8(4) . . . . ?
U1 C15 C11 C16 118.9(5) . . . . ?
U1 C15 C14 C13 68.9(4) . . . . ?
U1 C15 C14 C19 -123.4(5) . . . . ?
U1 C4 C5 C1 -70.0(4) . . . . ?
U1 C4 C5 C10 119.5(6) . . . . ?
U1 C4 C3 C2 69.3(4) . . . . ?
U1 C4 C3 C8 -122.1(6) . . . . ?
U1 C12 C11 C15 71.5(4) . . . . ?
U1 C12 C11 C16 -116.1(5) . . . . ?
U1 C12 C13 C18 123.1(6) . . . . ?
U1 C12 C13 C14 -69.0(4) . . . . ?
U1 C1 C2 C7 120.2(6) . . . . ?
U1 C1 C2 C3 -68.7(4) . . . . ?
U1 C1 C5 C4 69.5(4) . . . . ?
U1 C1 C5 C10 -120.0(6) . . . . ?
U1 C13 C14 C15 -70.7(4) . . . . ?
U1 C13 C14 C19 121.8(5) . . . . ?
U1 C2 C3 C4 -69.3(4) . . . . ?
U1 C2 C3 C8 122.4(6) . . . . ?
P1 C24 C29 C32 5.7(8) . . . . ?
P1 C24 C29 C28 -173.5(4) . . . . ?
N2 P1 N1 U1 -22.2(2) . . . . ?
N2 P1 N1 Si1 171.0(3) . . . . ?
N2 P1 C24 C25 135.3(4) . . . . ?
N2 P1 C24 C29 -49.1(5) . . . . ?
C12 C13 C14 U1 67.6(4) . . . . ?
C12 C13 C14 C15 -3.1(6) . . . . ?
C12 C13 C14 C19 -170.6(5) . . . . ?
C11 C15 C14 U1 -65.2(4) . . . . ?
C11 C15 C14 C13 3.7(6) . . . . ?
C11 C15 C14 C19 171.4(5) . . . . ?
C11 C12 C13 U1 70.3(5) . . . . ?
C11 C12 C13 C18 -166.6(6) . . . . ?
C11 C12 C13 C14 1.3(7) . . . . ?
C18 C13 C14 U1 -123.8(5) . . . . ?
C18 C13 C14 C15 165.5(5) . . . . ?
C18 C13 C14 C19 -2.0(8) . . . . ?
C1 C2 C3 U1 69.4(4) . . . . ?
C1 C2 C3 C4 0.0(7) . . . . ?
C1 C2 C3 C8 -168.2(6) . . . . ?
C23 Si1 N1 U1 131.4(3) . . . . ?
C23 Si1 N1 P1 -69.2(4) . . . . ?
C13 C12 C11 U1 -70.6(5) . . . . ?
C13 C12 C11 C15 0.9(7) . . . . ?
C13 C12 C11 C16 173.2(5) . . . . ?
C2 C1 C5 U1 -67.9(4) . . . . ?
C2 C1 C5 C4 1.6(6) . . . . ?
C2 C1 C5 C10 172.1(5) . . . . ?
C20 C15 C11 U1 -129.0(5) . . . . ?
C20 C15 C11 C12 162.2(6) . . . . ?
C20 C15 C11 C16 -10.1(9) . . . . ?
C20 C15 C14 U1 129.4(5) . . . . ?
C20 C15 C14 C13 -161.7(5) . . . . ?
C20 C15 C14 C19 6.0(8) . . . . ?
C9 C4 C5 U1 -122.5(7) . . . . ?
C9 C4 C5 C1 167.6(6) . . . . ?
C9 C4 C5 C10 -2.9(10) . . . . ?
C9 C4 C3 U1 122.3(7) . . . . ?
C9 C4 C3 C2 -168.3(6) . . . . ?
C9 C4 C3 C8 0.2(10) . . . . ?
C5 C4 C3 U1 -68.4(5) . . . . ?
C5 C4 C3 C2 1.0(7) . . . . ?
C5 C4 C3 C8 169.5(6) . . . . ?
C5 C1 C2 U1 67.7(4) . . . . ?
C5 C1 C2 C7 -172.1(6) . . . . ?
C5 C1 C2 C3 -1.0(6) . . . . ?
N1 P1 N2 U1 22.2(2) . . . . ?
N1 P1 N2 Si2 -170.8(3) . . . . ?
N1 P1 C24 C25 -123.6(4) . . . . ?
N1 P1 C24 C29 51.9(5) . . . . ?
C34 Si2 N2 U1 -117.7(4) . . . . ?
C34 Si2 N2 P1 83.0(3) . . . . ?
C33 Si2 N2 U1 124.5(4) . . . . ?
C33 Si2 N2 P1 -34.7(4) . . . . ?
C6 C1 C2 U1 -127.7(6) . . . . ?
C6 C1 C2 C7 -7.4(9) . . . . ?
C6 C1 C2 C3 163.6(5) . . . . ?
C6 C1 C5 U1 126.9(5) . . . . ?
C6 C1 C5 C4 -163.6(6) . . . . ?
C6 C1 C5 C10 6.9(9) . . . . ?
C17 C12 C11 U1 117.8(7) . . . . ?
C17 C12 C11 C15 -170.6(6) . . . . ?
C17 C12 C11 C16 1.7(10) . . . . ?
C17 C12 C13 U1 -118.3(7) . . . . ?
C17 C12 C13 C18 4.8(10) . . . . ?
C17 C12 C13 C14 172.7(6) . . . . ?
C7 C2 C3 U1 -119.2(6) . . . . ?
C7 C2 C3 C4 171.4(6) . . . . ?
C7 C2 C3 C8 3.2(10) . . . . ?
C27 C28 C29 C32 -179.3(5) . . . . ?
C27 C28 C29 C24 0.0(8) . . . . ?
C35 Si2 N2 U1 1.8(5) . . . . ?
C35 Si2 N2 P1 -157.4(3) . . . . ?
C28 C27 C26 C25 2.2(7) . . . . ?
C25 C24 C29 C32 -179.0(5) . . . . ?
C25 C24 C29 C28 1.8(7) . . . . ?
C21 Si1 N1 U1 14.9(4) . . . . ?
C21 Si1 N1 P1 174.3(3) . . . . ?
C30 C25 C24 P1 -5.2(6) . . . . ?
C30 C25 C24 C29 178.7(5) . . . . ?
C30 C25 C26 C27 179.3(5) . . . . ?
C24 P1 N2 U1 132.5(2) . . . . ?
C24 P1 N2 Si2 -60.5(3) . . . . ?
C24 P1 N1 U1 -135.0(2) . . . . ?
C24 P1 N1 Si1 58.2(3) . . . . ?
C24 C25 C26 C27 -0.5(7) . . . . ?
C14 C15 C11 U1 66.0(4) . . . . ?
C14 C15 C11 C12 -2.8(6) . . . . ?
C14 C15 C11 C16 -175.2(5) . . . . ?
C22 Si1 N1 U1 -106.6(4) . . . . ?
C22 Si1 N1 P1 52.8(4) . . . . ?
C3 C4 C5 U1 68.3(5) . . . . ?
C3 C4 C5 C1 -1.6(7) . . . . ?
C3 C4 C5 C10 -172.1(5) . . . . ?
C26 C27 C28 C29 -2.0(8) . . . . ?
C26 C25 C24 P1 174.5(4) . . . . ?
C26 C25 C24 C29 -1.6(7) . . . . ?
C31 C27 C28 C29 176.6(5) . . . . ?
C31 C27 C26 C25 -176.4(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_m2_a
_database_code_depnum_ccdc_archive 'CCDC 1995730'
loop_
_audit_author_name
_audit_author_address
'Steven Kelley'
;University of Missouri
United States of America
;
_audit_update_record             
;
2020-04-08 deposited with the CCDC.	2020-05-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT924_m2_a                
;
PROBLEM: The Reported and Calculated Rho(min) Differ by .       6.41 eA-3
RESPONSE: Possibly an unusually large difference caused by the major difference map peaks and holes
;
_vrf_PLAT934_m2_a                
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..         11 Check
RESPONSE: These outliers may be due to unmodeled twinning rather than a true measurement error and have not been omitted
;
_vrf_PLAT971_m2_a                
;
PROBLEM: Check Calcd Resid. Dens.  0.81A   From C32            12.35 eA-3
RESPONSE: Major difference map peaks and holes are caused by the alternate position of a uranium atom due to supercell/twinning
;
_vrf_PLAT972_m2_a                
;
PROBLEM: Check Calcd Resid. Dens.  2.10A   From C6             -8.92 eA-3
RESPONSE: Major difference map peaks and holes are caused by the alternate position of a uranium atom due to supercell/twinning
;
_vrf_PLAT097_m2_a                
;
PROBLEM: Large Reported Max.  (Positive) Residual Density      11.86 eA-3
RESPONSE: Major difference map peaks and holes are caused by the alternate position of a uranium atom due to supercell/twinning
;
_vrf_PLAT201_m2_a                
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          1 Report
RESPONSE: This atom overlaps with a major peak corresponding to an alternate U atom position and can only be refined isotropically
;
_vrf_PLAT342_m2_a                
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02072 Ang.
RESPONSE: Likely due to a large number of rejections caused by high Rint
;
_vrf_PLAT971_m2_a_2              
;
PROBLEM: Check Calcd Resid. Dens.  0.56A   From C32             2.89 eA-3
RESPONSE: Major difference map peaks and holes are caused by the alternate position of a uranium atom due to supercell/twinning
;
# Added during the CSD deposition process: Wednesday 08 April 2020 04:05 PM
# end Validation Reply Form

_audit_creation_date             2019-05-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
Bis(pentamethylcyclopentadienyl)-P-trimethylsilyl-P-methylphosphimido-trimethylsilylimidouranium(VI)
_chemical_formula_moiety         'C35 H58 N2 P Si2 U'
_chemical_formula_sum            'C35 H58 N2 P Si2 U'
_chemical_formula_weight         832.01
_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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.8231(11)
_cell_length_b                   11.2078(13)
_cell_length_c                   19.039(3)
_cell_angle_alpha                82.061(4)
_cell_angle_beta                 76.900(6)
_cell_angle_gamma                65.055(4)
_cell_volume                     1849.0(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9332
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.591
_shelx_estimated_absorpt_T_min   0.480
_exptl_absorpt_coefficient_mu    4.522
_exptl_absorpt_correction_T_max  0.5633
_exptl_absorpt_correction_T_min  0.3992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1229 before and 0.0790 after correction. The Ratio of minimum to maximum transmission is 0.7087. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             834
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            101517
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.754
_diffrn_reflns_theta_min         2.241
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8560
_reflns_number_total             9335
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         11.865
_refine_diff_density_min         -8.609
_refine_diff_density_rms         0.395
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.238
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         9335
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0715
_refine_ls_restrained_S_all      1.238
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0413P)²+109.0689P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2212
_refine_ls_wR_factor_ref         0.2235
_refine_special_details          
'Some severe difference map artifacts caused by unmodeled twinning related to a pseudo-monoclinic supercell'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C29(H29)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C17(H17A,H17B,H17C), C10(H10A,H10B,H10C),
 C16(H16A,H16B,H16C), C6(H6A,H6B,H6C), C18(H18A,H18B,H18C), C9(H9A,H9B,H9C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,
 H23C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C33(H33A,H33B,H33C), C26(H26A,
 H26B,H26C), C25(H25A,H25B,H25C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.47348(5) 0.71287(4) 0.18642(2) 0.00972(13) Uani 1 1 d . . . . .
P1 P 0.3500(4) 0.5811(3) 0.36127(18) 0.0190(6) Uani 1 1 d . . . . .
Si2 Si 0.1313(4) 1.0270(3) 0.2022(2) 0.0198(7) Uani 1 1 d . . . . .
Si1 Si 0.3467(5) 0.3783(4) 0.3805(2) 0.0253(8) Uani 1 1 d . . . . .
N1 N 0.4027(12) 0.6191(10) 0.2745(6) 0.0152(19) Uani 1 1 d . . . . .
N2 N 0.2955(12) 0.8803(10) 0.1867(6) 0.017(2) Uani 1 1 d . . . . .
C3 C 0.7731(13) 0.6605(12) 0.1955(7) 0.015(2) Uani 1 1 d . . . . .
C2 C 0.6932(14) 0.6644(13) 0.2676(7) 0.017(2) Uani 1 1 d . . . . .
C4 C 0.7149(15) 0.7892(13) 0.1628(7) 0.018(2) Uani 1 1 d . . . . .
C1 C 0.5855(14) 0.7992(13) 0.2799(7) 0.018(2) Uani 1 1 d . . . . .
C7 C 0.7342(16) 0.5535(14) 0.3233(7) 0.024(3) Uani 1 1 d . . . . .
H7A H 0.643192 0.562185 0.360077 0.036 Uiso 1 1 calc GR . . . .
H7B H 0.812833 0.556143 0.346097 0.036 Uiso 1 1 calc GR . . . .
H7C H 0.773488 0.469409 0.300236 0.036 Uiso 1 1 calc GR . . . .
C5 C 0.6008(14) 0.8745(12) 0.2152(7) 0.017(2) Uani 1 1 d . . . . .
C13 C 0.6173(14) 0.5918(12) 0.0531(6) 0.015(2) Uani 1 1 d . . . . .
C12 C 0.5868(16) 0.4931(13) 0.1006(7) 0.020(2) Uani 1 1 d . . . . .
C11 C 0.4242(14) 0.5334(12) 0.1200(6) 0.016(2) Uani 1 1 d . . . . .
C8 C 0.9132(14) 0.5424(14) 0.1640(8) 0.023(3) Uani 1 1 d . . . . .
H8A H 0.890930 0.463627 0.173266 0.034 Uiso 1 1 calc GR . . . .
H8B H 0.999074 0.528947 0.186713 0.034 Uiso 1 1 calc GR . . . .
H8C H 0.939926 0.558449 0.111860 0.034 Uiso 1 1 calc GR . . . .
C17 C 0.7006(15) 0.3628(13) 0.1243(8) 0.022(3) Uani 1 1 d . . . . .
H17A H 0.798251 0.340063 0.090396 0.033 Uiso 1 1 calc GR . . . .
H17B H 0.662388 0.294576 0.125310 0.033 Uiso 1 1 calc GR . . . .
H17C H 0.715484 0.368644 0.172709 0.033 Uiso 1 1 calc GR . . . .
C15 C 0.3575(15) 0.6583(12) 0.0838(6) 0.016(2) Uani 1 1 d . . . . .
C14 C 0.4750(15) 0.6945(13) 0.0444(6) 0.018(2) Uani 1 1 d . . . . .
C10 C 0.5225(16) 1.0220(14) 0.2063(8) 0.025(3) Uani 1 1 d . . . . .
H10A H 0.494294 1.046331 0.158559 0.037 Uiso 1 1 calc GR . . . .
H10B H 0.592021 1.061367 0.210933 0.037 Uiso 1 1 calc GR . . . .
H10C H 0.430314 1.054353 0.243692 0.037 Uiso 1 1 calc GR . . . .
C16 C 0.3492(15) 0.4464(13) 0.1621(8) 0.021(3) Uani 1 1 d . . . . .
H16A H 0.378954 0.421978 0.209572 0.032 Uiso 1 1 calc GR . . . .
H16B H 0.381718 0.366691 0.135894 0.032 Uiso 1 1 calc GR . . . .
H16C H 0.237856 0.493926 0.168395 0.032 Uiso 1 1 calc GR . . . .
C6 C 0.4856(16) 0.8463(15) 0.3507(7) 0.024(3) Uani 1 1 d . . . . .
H6A H 0.455587 0.941295 0.352128 0.036 Uiso 1 1 calc GR . . . .
H6B H 0.541532 0.800201 0.389728 0.036 Uiso 1 1 calc GR . . . .
H6C H 0.394073 0.828471 0.356804 0.036 Uiso 1 1 calc GR . . . .
C18 C 0.7695(15) 0.5769(14) 0.0086(7) 0.022(3) Uani 1 1 d . . . . .
H18A H 0.765243 0.663522 -0.011440 0.034 Uiso 1 1 calc GR . . . .
H18B H 0.795463 0.518914 -0.030835 0.034 Uiso 1 1 calc GR . . . .
H18C H 0.847508 0.538593 0.038982 0.034 Uiso 1 1 calc GR . . . .
C9 C 0.7718(17) 0.8383(15) 0.0902(7) 0.024(3) Uani 1 1 d . . . . .
H9A H 0.860510 0.765992 0.065527 0.036 Uiso 1 1 calc GR . . . .
H9B H 0.801521 0.909196 0.095697 0.036 Uiso 1 1 calc GR . . . .
H9C H 0.690683 0.871999 0.061534 0.036 Uiso 1 1 calc GR . . . .
C19 C 0.4519(17) 0.8173(14) -0.0039(8) 0.025(3) Uani 1 1 d . . . . .
H19A H 0.370378 0.893376 0.021237 0.038 Uiso 1 1 calc GR . . . .
H19B H 0.423357 0.807626 -0.048232 0.038 Uiso 1 1 calc GR . . . .
H19C H 0.546998 0.830851 -0.016199 0.038 Uiso 1 1 calc GR . . . .
C31 C -0.1108(16) 0.8364(14) 0.3851(8) 0.025(3) Uani 1 1 d . . . . .
C27 C 0.1524(16) 0.6969(13) 0.3963(7) 0.020(3) Uani 1 1 d . . . . .
C20 C 0.1910(15) 0.7315(13) 0.0801(7) 0.022(3) Uani 1 1 d . . . . .
H20A H 0.129856 0.701059 0.120518 0.032 Uiso 1 1 calc GR . . . .
H20B H 0.173229 0.715165 0.034441 0.032 Uiso 1 1 calc GR . . . .
H20C H 0.161423 0.826121 0.082977 0.032 Uiso 1 1 calc GR . . . .
C21 C 0.0886(19) 1.0738(16) 0.2974(8) 0.032(3) Uani 1 1 d . . . . .
H21A H 0.056543 1.010464 0.329695 0.049 Uiso 1 1 calc GR . . . .
H21B H 0.006274 1.162180 0.302949 0.049 Uiso 1 1 calc GR . . . .
H21C H 0.180368 1.073380 0.309755 0.049 Uiso 1 1 calc GR . . . .
C28 C 0.1231(19) 0.7473(15) 0.4651(7) 0.027(3) Uani 1 1 d . . . . .
C23 C 0.1570(19) 1.1625(15) 0.1395(10) 0.036(4) Uani 1 1 d . . . . .
H23A H 0.198570 1.209121 0.162718 0.054 Uiso 1 1 calc GR . . . .
H23B H 0.058068 1.224134 0.127888 0.054 Uiso 1 1 calc GR . . . .
H23C H 0.227943 1.125325 0.095073 0.054 Uiso 1 1 calc GR . . . .
C22 C -0.0437(16) 1.0174(15) 0.1843(10) 0.031(3) Uani 1 1 d . . . . .
H22A H -0.029716 1.003224 0.133044 0.046 Uiso 1 1 calc GR . . . .
H22B H -0.132502 1.099879 0.197022 0.046 Uiso 1 1 calc GR . . . .
H22C H -0.060437 0.943916 0.213564 0.046 Uiso 1 1 calc GR . . . .
C24 C 0.537(2) 0.2621(17) 0.3374(10) 0.039(4) Uani 1 1 d . . . . .
H24A H 0.553306 0.282876 0.285218 0.058 Uiso 1 1 calc GR . . . .
H24B H 0.543819 0.171835 0.346359 0.058 Uiso 1 1 calc GR . . . .
H24C H 0.616360 0.270043 0.357610 0.058 Uiso 1 1 calc GR . . . .
C30 C -0.1383(19) 0.8867(15) 0.4530(8) 0.031(3) Uani 1 1 d . . . . .
C33 C 0.243(2) 0.6997(19) 0.5121(8) 0.038(4) Uani 1 1 d . . . . .
H33A H 0.251105 0.613807 0.535232 0.057 Uiso 1 1 calc GR . . . .
H33B H 0.212874 0.763151 0.549211 0.057 Uiso 1 1 calc GR . . . .
H33C H 0.341374 0.691381 0.482297 0.057 Uiso 1 1 calc GR . . . .
C26 C 0.319(2) 0.3542(18) 0.4802(9) 0.039(4) Uani 1 1 d . . . . .
H26A H 0.399858 0.364634 0.497263 0.058 Uiso 1 1 calc GR . . . .
H26B H 0.322581 0.265567 0.494218 0.058 Uiso 1 1 calc GR . . . .
H26C H 0.219158 0.419784 0.501684 0.058 Uiso 1 1 calc GR . . . .
C29 C -0.021(2) 0.8394(16) 0.4906(8) 0.034(4) Uani 1 1 d . . . . .
H29 H -0.039586 0.872088 0.536881 0.041 Uiso 1 1 calc R . . . .
C25 C 0.191(2) 0.350(2) 0.3531(10) 0.043(4) Uani 1 1 d . . . . .
H25A H 0.097900 0.382975 0.389629 0.064 Uiso 1 1 calc GR . . . .
H25B H 0.223471 0.254961 0.348946 0.064 Uiso 1 1 calc GR . . . .
H25C H 0.172030 0.395798 0.306458 0.064 Uiso 1 1 calc GR . . . .
C34 C -0.293(2) 0.9886(17) 0.4826(10) 0.045(5) Uani 1 1 d . . . . .
H34A H -0.297637 1.076572 0.465533 0.067 Uiso 1 1 calc GR . . . .
H34B H -0.310326 0.981861 0.535466 0.067 Uiso 1 1 calc GR . . . .
H34C H -0.371828 0.973755 0.466055 0.067 Uiso 1 1 calc GR . . . .
C35 C 0.0574(15) 0.6894(15) 0.2847(7) 0.022(3) Uani 1 1 d . . . . .
H35A H -0.042280 0.706978 0.273683 0.033 Uiso 1 1 calc GR . . . .
H35B H 0.114959 0.594151 0.290970 0.033 Uiso 1 1 calc GR . . . .
H35C H 0.114441 0.725052 0.244937 0.033 Uiso 1 1 calc GR . . . .
C32 C 0.0358(16) 0.7499(14) 0.3487(8) 0.024(3) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 N1 2.001(10) . ?
U1 N2 1.952(10) . ?
U1 C3 2.789(11) . ?
U1 C2 2.763(12) . ?
U1 C4 2.771(12) . ?
U1 C1 2.752(12) . ?
U1 C5 2.764(12) . ?
U1 C13 2.826(11) . ?
U1 C12 2.820(13) . ?
U1 C11 2.771(12) . ?
U1 C15 2.723(12) . ?
U1 C14 2.736(12) . ?
P1 Si1 2.266(5) . ?
P1 N1 1.667(11) . ?
P1 C27 1.850(14) . ?
Si2 N2 1.753(11) . ?
Si2 C21 1.864(15) . ?
Si2 C23 1.865(16) . ?
Si2 C22 1.875(15) . ?
Si1 C24 1.850(18) . ?
Si1 C26 1.852(17) . ?
Si1 C25 1.876(17) . ?
C3 C2 1.415(17) . ?
C3 C4 1.419(18) . ?
C3 C8 1.522(17) . ?
C2 C1 1.446(18) . ?
C2 C7 1.497(18) . ?
C4 C5 1.420(17) . ?
C4 C9 1.492(18) . ?
C1 C5 1.410(18) . ?
C1 C6 1.490(17) . ?
C5 C10 1.504(19) . ?
C13 C12 1.418(18) . ?
C13 C14 1.415(18) . ?
C13 C18 1.495(17) . ?
C12 C11 1.435(18) . ?
C12 C17 1.502(18) . ?
C11 C15 1.423(17) . ?
C11 C16 1.504(18) . ?
C15 C14 1.407(18) . ?
C15 C20 1.502(18) . ?
C14 C19 1.508(18) . ?
C31 C30 1.41(2) . ?
C31 C32 1.432(19) . ?
C27 C28 1.418(19) . ?
C27 C32 1.495(19) . ?
C28 C33 1.51(2) . ?
C28 C29 1.38(2) . ?
C30 C29 1.37(3) . ?
C30 C34 1.50(2) . ?
C35 C32 1.406(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 U1 C3 103.9(4) . . ?
N1 U1 C2 78.6(4) . . ?
N1 U1 C4 127.4(4) . . ?
N1 U1 C1 84.4(4) . . ?
N1 U1 C5 113.6(4) . . ?
N1 U1 C13 122.6(4) . . ?
N1 U1 C12 93.5(4) . . ?
N1 U1 C11 81.0(4) . . ?
N1 U1 C15 102.1(4) . . ?
N1 U1 C14 129.7(4) . . ?
N2 U1 N1 101.1(4) . . ?
N2 U1 C3 130.1(4) . . ?
N2 U1 C2 122.3(4) . . ?
N2 U1 C4 103.2(4) . . ?
N2 U1 C1 92.0(4) . . ?
N2 U1 C5 81.5(4) . . ?
N2 U1 C13 117.7(4) . . ?
N2 U1 C12 131.6(4) . . ?
N2 U1 C11 107.9(4) . . ?
N2 U1 C15 83.0(4) . . ?
N2 U1 C14 88.9(4) . . ?
C3 U1 C13 82.6(3) . . ?
C3 U1 C12 89.0(4) . . ?
C2 U1 C3 29.5(4) . . ?
C2 U1 C4 49.0(4) . . ?
C2 U1 C5 49.3(4) . . ?
C2 U1 C13 109.0(4) . . ?
C2 U1 C12 105.6(4) . . ?
C2 U1 C11 128.3(4) . . ?
C4 U1 C3 29.6(4) . . ?
C4 U1 C13 84.4(4) . . ?
C4 U1 C12 103.5(4) . . ?
C1 U1 C3 49.2(4) . . ?
C1 U1 C2 30.4(4) . . ?
C1 U1 C4 49.1(4) . . ?
C1 U1 C5 29.6(4) . . ?
C1 U1 C13 130.6(4) . . ?
C1 U1 C12 135.5(4) . . ?
C1 U1 C11 157.2(4) . . ?
C5 U1 C3 48.9(4) . . ?
C5 U1 C4 29.7(4) . . ?
C5 U1 C13 112.6(4) . . ?
C5 U1 C12 133.2(4) . . ?
C5 U1 C11 161.4(4) . . ?
C12 U1 C13 29.1(4) . . ?
C11 U1 C3 118.1(4) . . ?
C11 U1 C4 132.0(4) . . ?
C11 U1 C13 48.9(4) . . ?
C11 U1 C12 29.7(4) . . ?
C15 U1 C3 131.3(4) . . ?
C15 U1 C2 154.3(4) . . ?
C15 U1 C4 126.6(4) . . ?
C15 U1 C1 172.4(4) . . ?
C15 U1 C5 143.2(4) . . ?
C15 U1 C13 48.7(4) . . ?
C15 U1 C12 48.8(4) . . ?
C15 U1 C11 30.0(4) . . ?
C15 U1 C14 29.9(4) . . ?
C14 U1 C3 106.4(4) . . ?
C14 U1 C2 135.4(4) . . ?
C14 U1 C4 96.7(4) . . ?
C14 U1 C1 144.9(4) . . ?
C14 U1 C5 116.6(4) . . ?
C14 U1 C13 29.4(4) . . ?
C14 U1 C12 48.5(4) . . ?
C14 U1 C11 49.4(4) . . ?
N1 P1 Si1 113.3(4) . . ?
N1 P1 C27 110.3(6) . . ?
C27 P1 Si1 105.3(4) . . ?
N2 Si2 C21 110.9(7) . . ?
N2 Si2 C23 110.1(6) . . ?
N2 Si2 C22 113.4(6) . . ?
C21 Si2 C23 109.7(8) . . ?
C21 Si2 C22 107.3(8) . . ?
C23 Si2 C22 105.2(8) . . ?
C24 Si1 P1 106.2(6) . . ?
C24 Si1 C26 111.2(9) . . ?
C24 Si1 C25 110.8(10) . . ?
C26 Si1 P1 102.9(6) . . ?
C26 Si1 C25 106.1(8) . . ?
C25 Si1 P1 119.3(6) . . ?
P1 N1 U1 160.1(6) . . ?
Si2 N2 U1 170.8(7) . . ?
C2 C3 U1 74.2(7) . . ?
C2 C3 C4 108.2(11) . . ?
C2 C3 C8 124.4(12) . . ?
C4 C3 U1 74.5(7) . . ?
C4 C3 C8 126.7(12) . . ?
C8 C3 U1 124.6(8) . . ?
C3 C2 U1 76.3(7) . . ?
C3 C2 C1 107.5(11) . . ?
C3 C2 C7 124.9(12) . . ?
C1 C2 U1 74.4(7) . . ?
C1 C2 C7 126.8(12) . . ?
C7 C2 U1 123.4(9) . . ?
C3 C4 U1 75.9(7) . . ?
C3 C4 C5 108.2(11) . . ?
C3 C4 C9 128.6(12) . . ?
C5 C4 U1 74.9(7) . . ?
C5 C4 C9 122.7(12) . . ?
C9 C4 U1 121.7(8) . . ?
C2 C1 U1 75.2(7) . . ?
C2 C1 C6 124.3(12) . . ?
C5 C1 U1 75.7(7) . . ?
C5 C1 C2 107.7(11) . . ?
C5 C1 C6 127.9(12) . . ?
C6 C1 U1 118.0(8) . . ?
C4 C5 U1 75.4(7) . . ?
C4 C5 C10 126.0(12) . . ?
C1 C5 U1 74.7(7) . . ?
C1 C5 C4 108.3(11) . . ?
C1 C5 C10 125.4(12) . . ?
C10 C5 U1 121.4(8) . . ?
C12 C13 U1 75.2(7) . . ?
C12 C13 C18 125.6(12) . . ?
C14 C13 U1 71.8(7) . . ?
C14 C13 C12 107.6(11) . . ?
C14 C13 C18 125.7(12) . . ?
C18 C13 U1 128.3(8) . . ?
C13 C12 U1 75.7(7) . . ?
C13 C12 C11 108.5(11) . . ?
C13 C12 C17 127.6(12) . . ?
C11 C12 U1 73.3(7) . . ?
C11 C12 C17 123.8(12) . . ?
C17 C12 U1 120.2(9) . . ?
C12 C11 U1 77.0(7) . . ?
C12 C11 C16 123.7(12) . . ?
C15 C11 U1 73.1(7) . . ?
C15 C11 C12 106.5(11) . . ?
C15 C11 C16 129.3(12) . . ?
C16 C11 U1 121.8(8) . . ?
C11 C15 U1 76.9(7) . . ?
C11 C15 C20 125.8(12) . . ?
C14 C15 U1 75.6(7) . . ?
C14 C15 C11 108.8(11) . . ?
C14 C15 C20 125.0(12) . . ?
C20 C15 U1 120.1(8) . . ?
C13 C14 U1 78.8(7) . . ?
C13 C14 C19 126.1(12) . . ?
C15 C14 U1 74.6(7) . . ?
C15 C14 C13 108.6(11) . . ?
C15 C14 C19 125.2(12) . . ?
C19 C14 U1 117.1(8) . . ?
C30 C31 C32 124.6(14) . . ?
C28 C27 P1 117.5(11) . . ?
C28 C27 C32 121.6(13) . . ?
C32 C27 P1 120.2(10) . . ?
C27 C28 C33 122.1(15) . . ?
C29 C28 C27 118.7(15) . . ?
C29 C28 C33 119.1(14) . . ?
C31 C30 C34 120.1(17) . . ?
C29 C30 C31 118.0(14) . . ?
C29 C30 C34 121.9(15) . . ?
C30 C29 C28 123.7(14) . . ?
C31 C32 C27 112.5(12) . . ?
C35 C32 C31 123.3(13) . . ?
C35 C32 C27 121.5(13) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: diethyl ether'
####################################################################### 
# 
# 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_pr_6043_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1826643'
loop_
_audit_author_name
_audit_author_address
'Sean Vilanova' 'University of Missouri - Columbia'
_audit_update_record             
;
2018-02-28 deposited with the CCDC.	2020-05-21 downloaded from the CCDC.
;
_audit_creation_date             2018-01-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C33 H56 N P Si2 U'
_chemical_formula_sum            'C33 H56 N P Si2 U'
_chemical_formula_weight         791.96
_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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.6409(6)
_cell_length_b                   16.5027(9)
_cell_length_c                   20.4856(11)
_cell_angle_alpha                85.363(2)
_cell_angle_beta                 89.696(2)
_cell_angle_gamma                85.317(2)
_cell_volume                     3573.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9917
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.545
_shelx_estimated_absorpt_T_min   0.364
_exptl_absorpt_coefficient_mu    4.675
_exptl_absorpt_correction_T_max  0.5634
_exptl_absorpt_correction_T_min  0.4445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0844 before and 0.0578 after correction. The Ratio of minimum to maximum transmission is 0.7890. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'dark yellow'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.271
_exptl_crystal_size_mid          0.226
_exptl_crystal_size_min          0.148
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_unetI/netI     0.0759
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            53696
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.463
_diffrn_reflns_theta_min         2.263
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13437
_reflns_number_total             17966
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.106
_refine_diff_density_min         -1.001
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     719
_refine_ls_number_reflns         17966
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0391
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0246P)²+1.0720P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0736
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C27B(H27B), C24B(H24B), C23B(H23B), C27A(H27), C23A(H23), C26A(H26),
 C26B(H26B), C25B(H25B), C24A(H24), C25A(H25)
2.b Idealised Me refined as rotating group:
 C21A(H21A,H21B,H21C), C21B(H21D,H21E,H21F), C6B(H6BA,H6BB,H6BC), C6A(H8A,H8B,
 H8C), C17B(H17D,H17E,H17F), C18A(H19A,H19B,H19C), C16B(H16D,H16E,H16F),
 C32B(H32D,H32E,H32F), C7B(H7BA,H7BB,H7BC), C33B(H33D,H33E,H33F), C28A(H32A,
 H32B,H32C), C8B(H8BA,H8BB,H8BC), C31B(H31D,H31E,H31F), C16A(H17A,H17B,H17C),
 C17A(H18A,H18B,H18C), C28B(H28D,H28E,H28F), C9B(H9BA,H9BB,H9BC), C33A(H30A,
 H30B,H30C), C29B(H29D,H29E,H29F), C8A(H10A,H10B,H10C), C31A(H29A,H29B,H29C),
 C32A(H28A,H28B,H28C), C19A(H20A,H20B,H20C), C30A(H31A,H31B,H31C), C10A(H7A,H7B,
 H7C), C10B(H10D,H10E,H10F), C7A(H9A,H9B,H9C), C9A(H6A,H6B,H6C), C20B(H20D,H20E,
 H20F), C30B(H30D,H30E,H30F), C20A(H16A,H16B,H16C), C19B(H19D,H19E,H19F),
 C29A(H33A,H33B,H33C), C18B(H18D,H18E,H18F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1B U 0.17567(2) 0.24227(2) 0.12200(2) 0.01236(4) Uani 1 1 d . . . . .
U1A U -0.27891(2) 0.22004(2) 0.52258(2) 0.01169(4) Uani 1 1 d . . . . .
P1A P -0.09517(10) 0.29030(6) 0.65684(5) 0.0123(2) Uani 1 1 d . . . . .
P1B P 0.38679(10) 0.26735(7) -0.02093(5) 0.0145(2) Uani 1 1 d . . . . .
Si2A Si 0.11671(11) 0.25413(8) 0.65065(6) 0.0191(3) Uani 1 1 d . . . . .
Si1A Si -0.13341(12) 0.42554(7) 0.67590(6) 0.0185(3) Uani 1 1 d . . . . .
Si2B Si 0.33012(11) 0.37973(7) -0.09088(6) 0.0177(3) Uani 1 1 d . . . . .
Si1B Si 0.59666(12) 0.25436(8) 0.00997(6) 0.0219(3) Uani 1 1 d . . . . .
C2B C 0.1087(4) 0.4064(2) 0.1312(2) 0.0169(9) Uani 1 1 d . . . . .
C21A C -0.2239(4) 0.0743(2) 0.5558(2) 0.0184(10) Uani 1 1 d . . . . .
H21A H -0.1351 0.0602 0.5456 0.028 Uiso 1 1 calc GR . . . .
H21B H -0.2772 0.0410 0.5320 0.028 Uiso 1 1 calc GR . . . .
H21C H -0.2376 0.0640 0.6030 0.028 Uiso 1 1 calc GR . . . .
C21B C -0.0182(3) 0.2531(2) 0.05170(18) 0.0096(8) Uani 1 1 d . . . . .
H21D H -0.0366 0.3099 0.0341 0.014 Uiso 1 1 calc GR . . . .
H21E H -0.0897 0.2356 0.0780 0.014 Uiso 1 1 calc GR . . . .
H21F H -0.0041 0.2182 0.0154 0.014 Uiso 1 1 calc GR . . . .
C6B C -0.1199(4) 0.3746(3) 0.1677(2) 0.0310(12) Uani 1 1 d . . . . .
H6BA H -0.1438 0.3824 0.1213 0.047 Uiso 1 1 calc GR . . . .
H6BB H -0.1554 0.4213 0.1904 0.047 Uiso 1 1 calc GR . . . .
H6BC H -0.1525 0.3245 0.1875 0.047 Uiso 1 1 calc GR . . . .
N1B N 0.2955(3) 0.26194(19) 0.04164(16) 0.0153(8) Uani 1 1 d . . . . .
C6A C -0.4499(4) 0.2738(3) 0.6779(2) 0.0267(11) Uani 1 1 d . . . . .
H8A H -0.4420 0.2241 0.7077 0.040 Uiso 1 1 calc GR . . . .
H8B H -0.5197 0.3106 0.6923 0.040 Uiso 1 1 calc GR . . . .
H8C H -0.3713 0.3009 0.6783 0.040 Uiso 1 1 calc GR . . . .
C4B C 0.2188(4) 0.3441(2) 0.2198(2) 0.0172(9) Uani 1 1 d . . . . .
C2A C -0.4968(4) 0.3077(2) 0.5538(2) 0.0167(9) Uani 1 1 d . . . . .
C11A C -0.1664(4) 0.1577(3) 0.4086(2) 0.0175(9) Uani 1 1 d . . . . .
C3B C 0.2300(4) 0.3921(2) 0.1598(2) 0.0158(9) Uani 1 1 d . . . . .
C11B C 0.2665(4) 0.0806(2) 0.1185(2) 0.0185(10) Uani 1 1 d . . . . .
C3A C -0.5351(4) 0.2646(3) 0.5018(2) 0.0164(9) Uani 1 1 d . . . . .
C15B C 0.2984(4) 0.1013(2) 0.1822(2) 0.0196(10) Uani 1 1 d . . . . .
C5A C -0.4949(4) 0.1728(3) 0.5909(2) 0.0161(9) Uani 1 1 d . . . . .
C1A C -0.4757(4) 0.2521(3) 0.6095(2) 0.0173(9) Uani 1 1 d . . . . .
C13B C 0.0841(4) 0.0982(3) 0.1779(2) 0.0229(10) Uani 1 1 d . . . . .
C13A C -0.1293(4) 0.2886(3) 0.4289(2) 0.0181(10) Uani 1 1 d . . . . .
C14A C -0.2460(4) 0.2920(3) 0.3950(2) 0.0196(10) Uani 1 1 d . . . . .
N1A N -0.1697(3) 0.26559(19) 0.59478(16) 0.0129(7) Uani 1 1 d . . . . .
C4A C -0.5326(4) 0.1807(3) 0.5239(2) 0.0169(9) Uani 1 1 d . . . . .
C27B C 0.2493(4) 0.1558(3) -0.0790(2) 0.0206(10) Uani 1 1 d . . . . .
H27B H 0.1861 0.1707 -0.0483 0.025 Uiso 1 1 calc R . . . .
C12A C -0.0799(4) 0.2059(3) 0.4364(2) 0.0188(10) Uani 1 1 d . . . . .
C1B C 0.0222(4) 0.3680(2) 0.1735(2) 0.0181(10) Uani 1 1 d . . . . .
C5B C 0.0899(4) 0.3303(2) 0.2283(2) 0.0181(10) Uani 1 1 d . . . . .
C24B C 0.4322(4) 0.1122(3) -0.1684(2) 0.0217(10) Uani 1 1 d . . . . .
H24B H 0.4956 0.0969 -0.1989 0.026 Uiso 1 1 calc R . . . .
C23B C 0.4544(4) 0.1683(2) -0.1243(2) 0.0193(10) Uani 1 1 d . . . . .
H23B H 0.5327 0.1922 -0.1251 0.023 Uiso 1 1 calc R . . . .
C17B C 0.0576(5) 0.0523(3) 0.0607(2) 0.0301(12) Uani 1 1 d . . . . .
H17D H -0.0263 0.0816 0.0594 0.045 Uiso 1 1 calc GR . . . .
H17E H 0.0494 -0.0065 0.0676 0.045 Uiso 1 1 calc GR . . . .
H17F H 0.1008 0.0641 0.0190 0.045 Uiso 1 1 calc GR . . . .
C22B C 0.3640(4) 0.1901(2) -0.0788(2) 0.0162(9) Uani 1 1 d . . . . .
C18A C -0.0637(5) 0.3607(3) 0.4457(2) 0.0322(12) Uani 1 1 d . . . . .
H19A H -0.1122 0.4109 0.4285 0.048 Uiso 1 1 calc GR . . . .
H19B H 0.0207 0.3583 0.4262 0.048 Uiso 1 1 calc GR . . . .
H19C H -0.0565 0.3604 0.4934 0.048 Uiso 1 1 calc GR . . . .
C12B C 0.1335(4) 0.0795(2) 0.1161(2) 0.0192(10) Uani 1 1 d . . . . .
C16B C 0.3594(4) 0.0557(3) 0.0673(2) 0.0267(11) Uani 1 1 d . . . . .
H16D H 0.3142 0.0449 0.0278 0.040 Uiso 1 1 calc GR . . . .
H16E H 0.4104 0.0062 0.0839 0.040 Uiso 1 1 calc GR . . . .
H16F H 0.4145 0.0997 0.0568 0.040 Uiso 1 1 calc GR . . . .
C15A C -0.2693(4) 0.2105(3) 0.3829(2) 0.0178(9) Uani 1 1 d . . . . .
C32B C 0.4207(4) 0.3784(3) -0.1691(2) 0.0254(11) Uani 1 1 d . . . . .
H32D H 0.5096 0.3849 -0.1603 0.038 Uiso 1 1 calc GR . . . .
H32E H 0.3867 0.4234 -0.1998 0.038 Uiso 1 1 calc GR . . . .
H32F H 0.4132 0.3264 -0.1881 0.038 Uiso 1 1 calc GR . . . .
C27A C -0.1802(4) 0.1556(3) 0.7281(2) 0.0214(10) Uani 1 1 d . . . . .
H27 H -0.1985 0.1382 0.6863 0.026 Uiso 1 1 calc R . . . .
C22A C -0.1312(4) 0.2299(2) 0.7324(2) 0.0149(9) Uani 1 1 d . . . . .
C23A C -0.1034(4) 0.2539(3) 0.7944(2) 0.0218(10) Uani 1 1 d . . . . .
H23 H -0.0697 0.3049 0.7981 0.026 Uiso 1 1 calc R . . . .
C7B C 0.0773(4) 0.4577(3) 0.0684(2) 0.0256(11) Uani 1 1 d . . . . .
H7BA H 0.1247 0.4344 0.0323 0.038 Uiso 1 1 calc GR . . . .
H7BB H 0.1000 0.5134 0.0724 0.038 Uiso 1 1 calc GR . . . .
H7BC H -0.0133 0.4586 0.0597 0.038 Uiso 1 1 calc GR . . . .
C33B C 0.1595(4) 0.3702(3) -0.1053(2) 0.0234(11) Uani 1 1 d . . . . .
H33D H 0.1501 0.3274 -0.1350 0.035 Uiso 1 1 calc GR . . . .
H33E H 0.1204 0.4222 -0.1251 0.035 Uiso 1 1 calc GR . . . .
H33F H 0.1182 0.3561 -0.0635 0.035 Uiso 1 1 calc GR . . . .
C14B C 0.1859(4) 0.1101(2) 0.2188(2) 0.0210(10) Uani 1 1 d . . . . .
C28A C -0.1606(4) 0.4799(3) 0.5933(2) 0.0277(11) Uani 1 1 d . . . . .
H32A H -0.0819 0.4768 0.5682 0.041 Uiso 1 1 calc GR . . . .
H32B H -0.1886 0.5372 0.5980 0.041 Uiso 1 1 calc GR . . . .
H32C H -0.2254 0.4544 0.5703 0.041 Uiso 1 1 calc GR . . . .
C8B C 0.3462(4) 0.4292(3) 0.1329(2) 0.0255(11) Uani 1 1 d . . . . .
H8BA H 0.4154 0.4171 0.1644 0.038 Uiso 1 1 calc GR . . . .
H8BB H 0.3286 0.4885 0.1252 0.038 Uiso 1 1 calc GR . . . .
H8BC H 0.3700 0.4063 0.0915 0.038 Uiso 1 1 calc GR . . . .
C26A C -0.2029(4) 0.1061(3) 0.7845(2) 0.0280(11) Uani 1 1 d . . . . .
H26 H -0.2369 0.0551 0.7811 0.034 Uiso 1 1 calc R . . . .
C31B C 0.3569(4) 0.4754(3) -0.0533(2) 0.0232(10) Uani 1 1 d . . . . .
H31D H 0.3132 0.4762 -0.0111 0.035 Uiso 1 1 calc GR . . . .
H31E H 0.3243 0.5223 -0.0824 0.035 Uiso 1 1 calc GR . . . .
H31F H 0.4475 0.4782 -0.0464 0.035 Uiso 1 1 calc GR . . . .
C16A C -0.1480(5) 0.0680(3) 0.3996(2) 0.0290(12) Uani 1 1 d . . . . .
H17A H -0.0843 0.0420 0.4306 0.044 Uiso 1 1 calc GR . . . .
H17B H -0.1198 0.0603 0.3547 0.044 Uiso 1 1 calc GR . . . .
H17C H -0.2279 0.0433 0.4075 0.044 Uiso 1 1 calc GR . . . .
C17A C 0.0478(4) 0.1751(3) 0.4633(2) 0.0268(11) Uani 1 1 d . . . . .
H18A H 0.0671 0.2055 0.5007 0.040 Uiso 1 1 calc GR . . . .
H18B H 0.1116 0.1829 0.4292 0.040 Uiso 1 1 calc GR . . . .
H18C H 0.0479 0.1170 0.4776 0.040 Uiso 1 1 calc GR . . . .
C28B C 0.6812(4) 0.3269(3) -0.0448(2) 0.0276(11) Uani 1 1 d . . . . .
H28D H 0.6827 0.3094 -0.0894 0.041 Uiso 1 1 calc GR . . . .
H28E H 0.7678 0.3280 -0.0290 0.041 Uiso 1 1 calc GR . . . .
H28F H 0.6377 0.3816 -0.0448 0.041 Uiso 1 1 calc GR . . . .
C9B C 0.3232(4) 0.3214(3) 0.2688(2) 0.0293(12) Uani 1 1 d . . . . .
H9BA H 0.3065 0.2707 0.2945 0.044 Uiso 1 1 calc GR . . . .
H9BB H 0.3276 0.3652 0.2981 0.044 Uiso 1 1 calc GR . . . .
H9BC H 0.4036 0.3135 0.2457 0.044 Uiso 1 1 calc GR . . . .
C33A C 0.1244(4) 0.1443(3) 0.6365(2) 0.0310(12) Uani 1 1 d . . . . .
H30A H 0.1219 0.1119 0.6787 0.047 Uiso 1 1 calc GR . . . .
H30B H 0.2030 0.1291 0.6138 0.047 Uiso 1 1 calc GR . . . .
H30C H 0.0524 0.1339 0.6097 0.047 Uiso 1 1 calc GR . . . .
C26B C 0.2263(5) 0.0999(3) -0.1233(2) 0.0270(11) Uani 1 1 d . . . . .
H26B H 0.1477 0.0763 -0.1229 0.032 Uiso 1 1 calc R . . . .
C25B C 0.3179(4) 0.0784(3) -0.1682(2) 0.0259(11) Uani 1 1 d . . . . .
H25B H 0.3021 0.0403 -0.1990 0.031 Uiso 1 1 calc R . . . .
C29B C 0.5969(4) 0.2820(3) 0.0968(2) 0.0331(12) Uani 1 1 d . . . . .
H29D H 0.5887 0.3415 0.0975 0.050 Uiso 1 1 calc GR . . . .
H29E H 0.6762 0.2599 0.1179 0.050 Uiso 1 1 calc GR . . . .
H29F H 0.5260 0.2590 0.1203 0.050 Uiso 1 1 calc GR . . . .
C8A C -0.5941(4) 0.3030(3) 0.4386(2) 0.0315(12) Uani 1 1 d . . . . .
H10A H -0.5638 0.3572 0.4286 0.047 Uiso 1 1 calc GR . . . .
H10B H -0.6861 0.3083 0.4432 0.047 Uiso 1 1 calc GR . . . .
H10C H -0.5708 0.2686 0.4029 0.047 Uiso 1 1 calc GR . . . .
C31A C 0.1824(4) 0.3203(3) 0.5838(2) 0.0313(12) Uani 1 1 d . . . . .
H29A H 0.1324 0.3190 0.5439 0.047 Uiso 1 1 calc GR . . . .
H29B H 0.2700 0.3005 0.5756 0.047 Uiso 1 1 calc GR . . . .
H29C H 0.1797 0.3764 0.5966 0.047 Uiso 1 1 calc GR . . . .
C32A C 0.1997(4) 0.2664(3) 0.7288(2) 0.0270(11) Uani 1 1 d . . . . .
H28A H 0.1936 0.3241 0.7374 0.040 Uiso 1 1 calc GR . . . .
H28B H 0.2886 0.2465 0.7253 0.040 Uiso 1 1 calc GR . . . .
H28C H 0.1604 0.2349 0.7649 0.040 Uiso 1 1 calc GR . . . .
C19A C -0.3189(5) 0.3696(3) 0.3680(2) 0.0326(12) Uani 1 1 d . . . . .
H20A H -0.3943 0.3562 0.3452 0.049 Uiso 1 1 calc GR . . . .
H20B H -0.2657 0.4000 0.3373 0.049 Uiso 1 1 calc GR . . . .
H20C H -0.3441 0.4031 0.4040 0.049 Uiso 1 1 calc GR . . . .
C30A C 0.0052(4) 0.4636(3) 0.7159(2) 0.0299(12) Uani 1 1 d . . . . .
H31A H 0.0232 0.4314 0.7576 0.045 Uiso 1 1 calc GR . . . .
H31B H -0.0137 0.5210 0.7239 0.045 Uiso 1 1 calc GR . . . .
H31C H 0.0788 0.4583 0.6871 0.045 Uiso 1 1 calc GR . . . .
C10A C -0.4950(4) 0.0961(3) 0.6360(2) 0.0281(11) Uani 1 1 d . . . . .
H7A H -0.4741 0.0486 0.6111 0.042 Uiso 1 1 calc GR . . . .
H7B H -0.5787 0.0924 0.6557 0.042 Uiso 1 1 calc GR . . . .
H7C H -0.4322 0.0974 0.6707 0.042 Uiso 1 1 calc GR . . . .
C24A C -0.1244(4) 0.2041(3) 0.8504(2) 0.0284(12) Uani 1 1 d . . . . .
H24 H -0.1033 0.2201 0.8922 0.034 Uiso 1 1 calc R . . . .
C10B C 0.0274(5) 0.2956(3) 0.2896(2) 0.0337(13) Uani 1 1 d . . . . .
H10D H -0.0201 0.2499 0.2790 0.051 Uiso 1 1 calc GR . . . .
H10E H -0.0302 0.3380 0.3070 0.051 Uiso 1 1 calc GR . . . .
H10F H 0.0920 0.2763 0.3224 0.051 Uiso 1 1 calc GR . . . .
C7A C -0.4972(4) 0.3993(3) 0.5538(2) 0.0288(12) Uani 1 1 d . . . . .
H9A H -0.4531 0.4129 0.5928 0.043 Uiso 1 1 calc GR . . . .
H9B H -0.5844 0.4235 0.5541 0.043 Uiso 1 1 calc GR . . . .
H9C H -0.4544 0.4208 0.5144 0.043 Uiso 1 1 calc GR . . . .
C9A C -0.5735(4) 0.1130(3) 0.4864(2) 0.0323(12) Uani 1 1 d . . . . .
H6A H -0.6072 0.1355 0.4437 0.048 Uiso 1 1 calc GR . . . .
H6B H -0.6389 0.0852 0.5111 0.048 Uiso 1 1 calc GR . . . .
H6C H -0.5010 0.0738 0.4799 0.048 Uiso 1 1 calc GR . . . .
C20B C 0.4299(4) 0.1027(3) 0.2085(2) 0.0313(12) Uani 1 1 d . . . . .
H20D H 0.4905 0.1001 0.1724 0.047 Uiso 1 1 calc GR . . . .
H20E H 0.4482 0.0557 0.2404 0.047 Uiso 1 1 calc GR . . . .
H20F H 0.4367 0.1532 0.2300 0.047 Uiso 1 1 calc GR . . . .
C30B C 0.6657(4) 0.1472(3) 0.0084(2) 0.0302(12) Uani 1 1 d . . . . .
H30D H 0.6289 0.1131 0.0438 0.045 Uiso 1 1 calc GR . . . .
H30E H 0.7572 0.1453 0.0145 0.045 Uiso 1 1 calc GR . . . .
H30F H 0.6472 0.1268 -0.0338 0.045 Uiso 1 1 calc GR . . . .
C20A C -0.3708(4) 0.1851(3) 0.3408(2) 0.0339(13) Uani 1 1 d . . . . .
H16A H -0.4141 0.1417 0.3647 0.051 Uiso 1 1 calc GR . . . .
H16B H -0.3335 0.1650 0.3007 0.051 Uiso 1 1 calc GR . . . .
H16C H -0.4315 0.2320 0.3294 0.051 Uiso 1 1 calc GR . . . .
C19B C 0.1820(5) 0.1123(3) 0.2930(2) 0.0343(13) Uani 1 1 d . . . . .
H19D H 0.2349 0.1541 0.3061 0.051 Uiso 1 1 calc GR . . . .
H19E H 0.2137 0.0589 0.3137 0.051 Uiso 1 1 calc GR . . . .
H19F H 0.0950 0.1251 0.3070 0.051 Uiso 1 1 calc GR . . . .
C29A C -0.2737(5) 0.4408(3) 0.7293(2) 0.0314(12) Uani 1 1 d . . . . .
H33A H -0.3504 0.4372 0.7038 0.047 Uiso 1 1 calc GR . . . .
H33B H -0.2755 0.4948 0.7462 0.047 Uiso 1 1 calc GR . . . .
H33C H -0.2692 0.3987 0.7659 0.047 Uiso 1 1 calc GR . . . .
C25A C -0.1764(5) 0.1306(3) 0.8450(2) 0.0316(12) Uani 1 1 d . . . . .
H25 H -0.1938 0.0971 0.8834 0.038 Uiso 1 1 calc R . . . .
C18B C -0.0529(5) 0.0954(3) 0.1977(3) 0.0380(13) Uani 1 1 d . . . . .
H18D H -0.0718 0.1320 0.2325 0.057 Uiso 1 1 calc GR . . . .
H18E H -0.0685 0.0395 0.2138 0.057 Uiso 1 1 calc GR . . . .
H18F H -0.1070 0.1127 0.1598 0.057 Uiso 1 1 calc GR . . . .


_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
U1B C2B 2.766(4) . ?
U1B C21B 2.508(4) . ?
U1B N1B 2.098(3) . ?
U1B C4B 2.781(4) . ?
U1B C3B 2.756(4) . ?
U1B C11B 2.769(4) . ?
U1B C15B 2.774(4) . ?
U1B C13B 2.800(4) . ?
U1B C1B 2.805(4) . ?
U1B C5B 2.822(4) . ?
U1B C12B 2.772(4) . ?
U1B C14B 2.823(4) . ?
U1A C21A 2.469(4) . ?
U1A C2A 2.732(4) . ?
U1A C11A 2.846(4) . ?
U1A C3A 2.791(4) . ?
U1A C5A 2.817(4) . ?
U1A C1A 2.786(4) . ?
U1A C13A 2.722(4) . ?
U1A C14A 2.813(4) . ?
U1A N1A 2.108(3) . ?
U1A C4A 2.827(4) . ?
U1A C12A 2.757(4) . ?
U1A C15A 2.879(4) . ?
P1A Si2A 2.2902(16) . ?
P1A Si1A 2.3000(15) . ?
P1A N1A 1.600(3) . ?
P1A C22A 1.829(4) . ?
P1B Si2B 2.2919(16) . ?
P1B Si1B 2.3127(16) . ?
P1B N1B 1.605(3) . ?
P1B C22B 1.841(4) . ?
Si2A C33A 1.854(5) . ?
Si2A C31A 1.852(5) . ?
Si2A C32A 1.866(4) . ?
Si1A C28A 1.863(5) . ?
Si1A C30A 1.867(4) . ?
Si1A C29A 1.858(5) . ?
Si2B C32B 1.865(4) . ?
Si2B C33B 1.862(4) . ?
Si2B C31B 1.855(4) . ?
Si1B C28B 1.857(4) . ?
Si1B C29B 1.871(5) . ?
Si1B C30B 1.861(4) . ?
C2B C3B 1.414(6) . ?
C2B C1B 1.413(6) . ?
C2B C7B 1.505(6) . ?
C6B C1B 1.512(6) . ?
C6A C1A 1.508(6) . ?
C4B C3B 1.419(6) . ?
C4B C5B 1.416(6) . ?
C4B C9B 1.505(5) . ?
C2A C3A 1.407(6) . ?
C2A C1A 1.412(6) . ?
C2A C7A 1.511(6) . ?
C11A C12A 1.416(6) . ?
C11A C15A 1.419(6) . ?
C11A C16A 1.503(6) . ?
C3B C8B 1.506(6) . ?
C11B C15B 1.425(6) . ?
C11B C12B 1.418(6) . ?
C11B C16B 1.496(6) . ?
C3A C4A 1.419(6) . ?
C3A C8A 1.512(6) . ?
C15B C14B 1.413(6) . ?
C15B C20B 1.505(6) . ?
C5A C1A 1.422(6) . ?
C5A C4A 1.425(6) . ?
C5A C10A 1.505(6) . ?
C13B C12B 1.415(6) . ?
C13B C14B 1.410(6) . ?
C13B C18B 1.514(6) . ?
C13A C14A 1.420(6) . ?
C13A C12A 1.418(6) . ?
C13A C18A 1.493(6) . ?
C14A C15A 1.428(6) . ?
C14A C19A 1.510(6) . ?
C4A C9A 1.501(6) . ?
C27B C22B 1.387(6) . ?
C27B C26B 1.382(6) . ?
C12A C17A 1.502(6) . ?
C1B C5B 1.411(6) . ?
C5B C10B 1.511(6) . ?
C24B C23B 1.380(6) . ?
C24B C25B 1.379(6) . ?
C23B C22B 1.382(6) . ?
C17B C12B 1.516(6) . ?
C15A C20A 1.493(6) . ?
C27A C22A 1.380(6) . ?
C27A C26A 1.394(6) . ?
C22A C23A 1.400(6) . ?
C23A C24A 1.384(6) . ?
C14B C19B 1.523(6) . ?
C26A C25A 1.372(6) . ?
C26B C25B 1.381(6) . ?
C24A C25A 1.385(6) . ?

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
C2B U1B C4B 48.79(12) . . ?
C2B U1B C11B 174.04(12) . . ?
C2B U1B C15B 145.77(12) . . ?
C2B U1B C13B 134.19(13) . . ?
C2B U1B C1B 29.37(12) . . ?
C2B U1B C5B 48.18(12) . . ?
C2B U1B C12B 155.79(13) . . ?
C2B U1B C14B 130.46(12) . . ?
C21B U1B C2B 82.48(12) . . ?
C21B U1B C4B 124.99(12) . . ?
C21B U1B C3B 111.74(12) . . ?
C21B U1B C11B 103.35(12) . . ?
C21B U1B C15B 127.26(12) . . ?
C21B U1B C13B 85.01(13) . . ?
C21B U1B C1B 76.67(12) . . ?
C21B U1B C5B 101.46(12) . . ?
C21B U1B C12B 78.58(12) . . ?
C21B U1B C14B 113.68(13) . . ?
N1B U1B C2B 94.22(12) . . ?
N1B U1B C21B 93.17(12) . . ?
N1B U1B C4B 111.55(13) . . ?
N1B U1B C3B 87.71(12) . . ?
N1B U1B C11B 84.30(13) . . ?
N1B U1B C15B 99.79(13) . . ?
N1B U1B C13B 130.43(13) . . ?
N1B U1B C1B 122.95(12) . . ?
N1B U1B C5B 136.07(12) . . ?
N1B U1B C12B 101.71(13) . . ?
N1B U1B C14B 128.72(13) . . ?
C4B U1B C13B 109.59(13) . . ?
C4B U1B C1B 48.47(12) . . ?
C4B U1B C5B 29.26(12) . . ?
C4B U1B C14B 88.43(12) . . ?
C3B U1B C2B 29.69(12) . . ?
C3B U1B C4B 29.69(12) . . ?
C3B U1B C11B 144.36(12) . . ?
C3B U1B C15B 119.61(12) . . ?
C3B U1B C13B 138.60(13) . . ?
C3B U1B C1B 48.64(12) . . ?
C3B U1B C5B 48.39(12) . . ?
C3B U1B C12B 165.85(12) . . ?
C3B U1B C14B 117.65(12) . . ?
C11B U1B C4B 126.53(12) . . ?
C11B U1B C15B 29.81(12) . . ?
C11B U1B C13B 48.70(13) . . ?
C11B U1B C1B 152.75(13) . . ?
C11B U1B C5B 130.45(12) . . ?
C11B U1B C12B 29.65(12) . . ?
C11B U1B C14B 48.48(12) . . ?
C15B U1B C4B 96.98(12) . . ?
C15B U1B C13B 48.46(13) . . ?
C15B U1B C1B 131.15(13) . . ?
C15B U1B C5B 103.38(13) . . ?
C15B U1B C14B 29.22(12) . . ?
C13B U1B C1B 104.82(13) . . ?
C13B U1B C5B 92.28(13) . . ?
C13B U1B C14B 29.05(12) . . ?
C1B U1B C5B 29.03(11) . . ?
C1B U1B C14B 105.92(13) . . ?
C5B U1B C14B 82.30(12) . . ?
C12B U1B C4B 136.39(12) . . ?
C12B U1B C15B 48.79(12) . . ?
C12B U1B C13B 29.41(12) . . ?
C12B U1B C1B 129.43(13) . . ?
C12B U1B C5B 121.63(13) . . ?
C12B U1B C14B 48.20(12) . . ?
C21A U1A C2A 125.60(13) . . ?
C21A U1A C11A 76.03(13) . . ?
C21A U1A C3A 115.54(13) . . ?
C21A U1A C5A 76.90(13) . . ?
C21A U1A C1A 99.77(13) . . ?
C21A U1A C13A 115.72(13) . . ?
C21A U1A C14A 123.87(13) . . ?
C21A U1A C4A 86.34(13) . . ?
C21A U1A C12A 85.76(13) . . ?
C21A U1A C15A 98.07(13) . . ?
C2A U1A C11A 137.31(12) . . ?
C2A U1A C3A 29.50(12) . . ?
C2A U1A C5A 48.76(12) . . ?
C2A U1A C1A 29.62(12) . . ?
C2A U1A C14A 98.70(12) . . ?
C2A U1A C4A 48.64(12) . . ?
C2A U1A C12A 146.37(13) . . ?
C2A U1A C15A 108.99(12) . . ?
C11A U1A C15A 28.69(11) . . ?
C3A U1A C11A 110.64(12) . . ?
C3A U1A C5A 48.30(12) . . ?
C3A U1A C14A 85.43(12) . . ?
C3A U1A C4A 29.25(12) . . ?
C3A U1A C15A 84.71(12) . . ?
C5A U1A C11A 128.89(12) . . ?
C5A U1A C4A 29.26(11) . . ?
C5A U1A C15A 118.72(12) . . ?
C1A U1A C11A 155.03(12) . . ?
C1A U1A C3A 48.39(12) . . ?
C1A U1A C5A 29.40(12) . . ?
C1A U1A C14A 128.26(12) . . ?
C1A U1A C4A 48.35(12) . . ?
C1A U1A C15A 132.99(12) . . ?
C13A U1A C2A 117.62(13) . . ?
C13A U1A C11A 48.68(12) . . ?
C13A U1A C3A 113.08(13) . . ?
C13A U1A C5A 161.21(12) . . ?
C13A U1A C1A 144.32(13) . . ?
C13A U1A C14A 29.67(12) . . ?
C13A U1A C4A 133.39(12) . . ?
C13A U1A C12A 29.98(12) . . ?
C13A U1A C15A 48.39(12) . . ?
C14A U1A C11A 48.00(12) . . ?
C14A U1A C5A 131.98(12) . . ?
C14A U1A C4A 103.75(12) . . ?
C14A U1A C15A 29.02(12) . . ?
N1A U1A C21A 96.07(13) . . ?
N1A U1A C2A 94.67(12) . . ?
N1A U1A C11A 121.44(12) . . ?
N1A U1A C3A 124.17(12) . . ?
N1A U1A C5A 103.83(12) . . ?
N1A U1A C1A 83.32(12) . . ?
N1A U1A C13A 89.14(12) . . ?
N1A U1A C14A 114.51(13) . . ?
N1A U1A C4A 131.00(12) . . ?
N1A U1A C12A 93.41(12) . . ?
N1A U1A C15A 137.15(12) . . ?
C4A U1A C11A 106.68(12) . . ?
C4A U1A C15A 90.21(12) . . ?
C12A U1A C11A 29.22(12) . . ?
C12A U1A C3A 131.44(12) . . ?
C12A U1A C5A 156.60(13) . . ?
C12A U1A C1A 173.82(12) . . ?
C12A U1A C14A 48.65(12) . . ?
C12A U1A C4A 135.48(12) . . ?
C12A U1A C15A 47.95(12) . . ?
Si2A P1A Si1A 111.20(6) . . ?
N1A P1A Si2A 111.94(13) . . ?
N1A P1A Si1A 113.32(13) . . ?
N1A P1A C22A 112.82(18) . . ?
C22A P1A Si2A 99.28(13) . . ?
C22A P1A Si1A 107.36(13) . . ?
Si2B P1B Si1B 114.55(6) . . ?
N1B P1B Si2B 111.58(13) . . ?
N1B P1B Si1B 111.37(13) . . ?
N1B P1B C22B 113.68(19) . . ?
C22B P1B Si2B 97.03(14) . . ?
C22B P1B Si1B 107.89(14) . . ?
C33A Si2A P1A 103.55(15) . . ?
C33A Si2A C32A 109.0(2) . . ?
C31A Si2A P1A 107.91(15) . . ?
C31A Si2A C33A 115.0(2) . . ?
C31A Si2A C32A 109.4(2) . . ?
C32A Si2A P1A 111.99(16) . . ?
C28A Si1A P1A 104.93(15) . . ?
C28A Si1A C30A 110.1(2) . . ?
C30A Si1A P1A 110.98(15) . . ?
C29A Si1A P1A 110.80(15) . . ?
C29A Si1A C28A 111.2(2) . . ?
C29A Si1A C30A 108.8(2) . . ?
C32B Si2B P1B 111.71(16) . . ?
C33B Si2B P1B 102.86(15) . . ?
C33B Si2B C32B 111.0(2) . . ?
C31B Si2B P1B 111.31(15) . . ?
C31B Si2B C32B 108.1(2) . . ?
C31B Si2B C33B 111.9(2) . . ?
C28B Si1B P1B 107.83(15) . . ?
C28B Si1B C29B 111.5(2) . . ?
C28B Si1B C30B 112.6(2) . . ?
C29B Si1B P1B 105.15(16) . . ?
C30B Si1B P1B 111.48(15) . . ?
C30B Si1B C29B 108.1(2) . . ?
C3B C2B U1B 74.8(2) . . ?
C3B C2B C7B 125.4(4) . . ?
C1B C2B U1B 76.9(2) . . ?
C1B C2B C3B 108.2(4) . . ?
C1B C2B C7B 126.3(4) . . ?
C7B C2B U1B 117.1(3) . . ?
P1B N1B U1B 174.2(2) . . ?
C3B C4B U1B 74.2(2) . . ?
C3B C4B C9B 125.4(4) . . ?
C5B C4B U1B 77.0(2) . . ?
C5B C4B C3B 107.6(4) . . ?
C5B C4B C9B 126.7(4) . . ?
C9B C4B U1B 120.4(3) . . ?
C3A C2A U1A 77.6(2) . . ?
C3A C2A C1A 108.4(4) . . ?
C3A C2A C7A 126.1(4) . . ?
C1A C2A U1A 77.3(2) . . ?
C1A C2A C7A 125.0(4) . . ?
C7A C2A U1A 118.8(3) . . ?
C12A C11A U1A 71.9(2) . . ?
C12A C11A C15A 108.0(4) . . ?
C12A C11A C16A 127.1(4) . . ?
C15A C11A U1A 77.0(2) . . ?
C15A C11A C16A 124.6(4) . . ?
C16A C11A U1A 122.9(3) . . ?
C2B C3B U1B 75.5(2) . . ?
C2B C3B C4B 107.9(4) . . ?
C2B C3B C8B 124.6(4) . . ?
C4B C3B U1B 76.1(2) . . ?
C4B C3B C8B 127.2(4) . . ?
C8B C3B U1B 119.0(3) . . ?
C15B C11B U1B 75.3(2) . . ?
C15B C11B C16B 125.1(4) . . ?
C12B C11B U1B 75.3(2) . . ?
C12B C11B C15B 107.3(4) . . ?
C12B C11B C16B 127.3(4) . . ?
C16B C11B U1B 120.5(3) . . ?
C2A C3A U1A 72.9(2) . . ?
C2A C3A C4A 108.3(4) . . ?
C2A C3A C8A 125.2(4) . . ?
C4A C3A U1A 76.8(2) . . ?
C4A C3A C8A 125.4(4) . . ?
C8A C3A U1A 125.8(3) . . ?
C11B C15B U1B 74.9(2) . . ?
C11B C15B C20B 125.8(4) . . ?
C14B C15B U1B 77.3(2) . . ?
C14B C15B C11B 108.0(4) . . ?
C14B C15B C20B 125.8(4) . . ?
C20B C15B U1B 120.1(3) . . ?
C1A C5A U1A 74.1(2) . . ?
C1A C5A C4A 107.7(4) . . ?
C1A C5A C10A 126.3(4) . . ?
C4A C5A U1A 75.8(2) . . ?
C4A C5A C10A 125.5(4) . . ?
C10A C5A U1A 123.0(3) . . ?
C6A C1A U1A 121.0(3) . . ?
C2A C1A U1A 73.1(2) . . ?
C2A C1A C6A 125.9(4) . . ?
C2A C1A C5A 108.0(4) . . ?
C5A C1A U1A 76.5(2) . . ?
C5A C1A C6A 125.8(4) . . ?
C12B C13B U1B 74.2(2) . . ?
C12B C13B C18B 125.0(4) . . ?
C14B C13B U1B 76.4(2) . . ?
C14B C13B C12B 108.0(4) . . ?
C14B C13B C18B 126.7(4) . . ?
C18B C13B U1B 121.1(3) . . ?
C14A C13A U1A 78.7(2) . . ?
C14A C13A C18A 125.4(4) . . ?
C12A C13A U1A 76.4(2) . . ?
C12A C13A C14A 108.0(4) . . ?
C12A C13A C18A 126.3(4) . . ?
C18A C13A U1A 117.2(3) . . ?
C13A C14A U1A 71.6(2) . . ?
C13A C14A C15A 107.7(4) . . ?
C13A C14A C19A 124.6(4) . . ?
C15A C14A U1A 78.1(2) . . ?
C15A C14A C19A 127.0(4) . . ?
C19A C14A U1A 123.5(3) . . ?
P1A N1A U1A 171.6(2) . . ?
C3A C4A U1A 74.0(2) . . ?
C3A C4A C5A 107.6(4) . . ?
C3A C4A C9A 126.9(4) . . ?
C5A C4A U1A 75.0(2) . . ?
C5A C4A C9A 125.3(4) . . ?
C9A C4A U1A 121.2(3) . . ?
C26B C27B C22B 120.6(4) . . ?
C11A C12A U1A 78.8(2) . . ?
C11A C12A C13A 108.4(4) . . ?
C11A C12A C17A 125.3(4) . . ?
C13A C12A U1A 73.6(2) . . ?
C13A C12A C17A 126.1(4) . . ?
C17A C12A U1A 118.3(3) . . ?
C2B C1B U1B 73.8(2) . . ?
C2B C1B C6B 127.3(4) . . ?
C6B C1B U1B 122.5(3) . . ?
C5B C1B U1B 76.1(2) . . ?
C5B C1B C2B 107.8(4) . . ?
C5B C1B C6B 124.3(4) . . ?
C4B C5B U1B 73.8(2) . . ?
C4B C5B C10B 127.3(4) . . ?
C1B C5B U1B 74.8(2) . . ?
C1B C5B C4B 108.5(4) . . ?
C1B C5B C10B 123.3(4) . . ?
C10B C5B U1B 125.9(3) . . ?
C25B C24B C23B 119.9(4) . . ?
C24B C23B C22B 120.8(4) . . ?
C27B C22B P1B 118.6(3) . . ?
C23B C22B P1B 122.4(3) . . ?
C23B C22B C27B 118.9(4) . . ?
C11B C12B U1B 75.1(2) . . ?
C11B C12B C17B 126.3(4) . . ?
C13B C12B U1B 76.4(2) . . ?
C13B C12B C11B 108.3(4) . . ?
C13B C12B C17B 124.9(4) . . ?
C17B C12B U1B 120.8(3) . . ?
C11A C15A U1A 74.3(2) . . ?
C11A C15A C14A 107.9(4) . . ?
C11A C15A C20A 124.4(4) . . ?
C14A C15A U1A 72.9(2) . . ?
C14A C15A C20A 126.8(4) . . ?
C20A C15A U1A 126.5(3) . . ?
C22A C27A C26A 120.3(4) . . ?
C27A C22A P1A 118.7(3) . . ?
C27A C22A C23A 118.8(4) . . ?
C23A C22A P1A 122.4(3) . . ?
C24A C23A C22A 120.7(4) . . ?
C15B C14B U1B 73.4(2) . . ?
C15B C14B C19B 123.9(4) . . ?
C13B C14B U1B 74.6(2) . . ?
C13B C14B C15B 108.3(4) . . ?
C13B C14B C19B 126.4(4) . . ?
C19B C14B U1B 128.5(3) . . ?
C25A C26A C27A 120.3(4) . . ?
C25B C26B C27B 119.8(4) . . ?
C24B C25B C26B 120.0(4) . . ?
C23A C24A C25A 119.6(4) . . ?
C26A C25A C24A 120.2(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
