#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:02:33 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257295 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/81/1558114.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1558114
loop_
_publ_author_name
'Ward, Robert J.'
'Rungthanaphatsophon, Pokpong'
'Rosal, Iker del'
'Kelley, Steven P.'
'Maron, Laurent'
'Walensky, Justin R.'
_publ_section_title
;
 Divergent uranium- versus phosphorus-based reduction of Me3SiN3 with
 steric modification of phosphido ligands
;
_journal_issue                   22
_journal_name_full               'Chemical Science'
_journal_page_first              5830
_journal_page_last               5835
_journal_paper_doi               10.1039/D0SC02261F
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'C35 H59 N2 P Si2 U'
_chemical_formula_sum            'C35 H59 N2 P Si2 U'
_chemical_formula_weight         833.02
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-09-21
_audit_creation_method
;
Olex2 1.2
(compiled 2014.06.18 svn.r2945 for OlexSys, GUI svn.r4846)
;
_audit_update_record
;
2018-02-28 deposited with the CCDC.	2020-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 120.155(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.0922(13)
_cell_length_b                   11.4805(6)
_cell_length_c                   18.3590(11)
_cell_measurement_reflns_used    9848
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.34
_cell_volume                     3661.7(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_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_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_standards_number         0
_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_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
_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_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_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0224
_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
_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_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02261f2.cif
_cod_data_source_block           final_m_b
_cod_depositor_comments
;Adding full bibliography for 1558114--1558116.cif.

 Adding full bibliography for 1558114--1558116.cif.
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               1558114
_shelxl_version_number           2014-3
_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.
;
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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 . . . .
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'
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_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_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) . . . . ?
