#------------------------------------------------------------------------------
#$Date: 2021-10-06 18:38:01 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269716 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/78/7707889.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_7707889
loop_
_publ_author_name
'Wang, Shichun'
'Heng, Yi'
'Li, Tongyu'
'Hou, Guohua'
'Zi, Guofu'
'Walter, Marc D.'
_publ_section_title
;
 Synthesis and reactivity of the uranium phosphinidene metallocene
 [η⁵-1,3-(Me₃Si)₂C₅H₃]₂U(P-2,4,6-ⁱPr₃C₆H₂)(OPMe₃):
 influence of the coordinated Lewis base.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12502
_journal_page_last               12516
_journal_paper_doi               10.1039/d1dt02149d
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C47 H79 N O P2 Si4 U'
_chemical_formula_sum            'C47 H79 N O P2 Si4 U'
_chemical_formula_weight         1086.44
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-11-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-06-12 deposited with the CCDC.	2021-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                101.5020(10)
_cell_angle_beta                 101.4470(10)
_cell_angle_gamma                98.3560(10)
_cell_formula_units_Z            2
_cell_length_a                   11.5160(2)
_cell_length_b                   14.2653(2)
_cell_length_c                   17.15030(10)
_cell_measurement_reflns_used    28423
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.3730
_cell_measurement_theta_min      3.6710
_cell_volume                     2655.32(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00  28.00   0.50    0.05    --   46.95 -21.00 -10.00  110
  2  ω     29.00  61.00   0.50    0.05    --   46.95 -57.00 -60.00   64
  3  ω     29.00  95.00   0.50    0.05    --   46.95-125.00-150.00  132
  4  ω     70.00  95.00   0.50    0.05    --   46.95-125.00 -30.00   50
  5  ω     41.00  67.00   0.50    0.05    --  104.75-125.00-150.00   52
  6  ω     44.00  70.00   0.50    0.05    --  104.75 -94.00-120.00   52
  7  ω     75.00 101.00   0.50    0.05    --  104.75 -94.00-120.00   52
  8  ω     90.00 117.00   0.50    0.05    --  104.75-125.00-150.00   54
  9  ω     77.00 103.00   0.50    0.05    --  104.75 -94.00   0.00   52
 10  ω     35.00  61.00   0.50    0.05    --  104.75 -94.00   0.00   52
 11  ω     32.00 102.00   0.50    0.05    --  104.75 -77.00 -60.00  140
 12  ω     33.00  69.00   0.50    0.05    --  104.75 -61.00-180.00   72
 13  ω     40.00  65.00   0.50    0.05    --  104.75 -61.00-120.00   50
 14  ω     44.00 117.00   0.50    0.05    --  104.75-125.00 -30.00  146
 15  ω     41.00 108.00   0.50    0.05    --  104.75 -94.00  90.00  134
 16  ω     43.00 119.00   0.50    0.05    --   46.95  21.00 155.00  152
 17  ω     92.00 178.00   0.50    0.05    --  104.75  21.00 155.00  172
 18  ω     99.00 174.00   0.50    0.05    --  104.75  45.00  60.00  150
 19  ω    137.00 163.00   0.50    0.05    --  104.75  45.00   0.00   52
 20  ω     32.00 103.00   0.50    0.05    --  104.75 -77.00   0.00  142
 21  ω     37.00  63.00   0.50    0.05    --  104.75 -61.00   0.00   52
 22  ω     35.00  72.00   0.50    0.05    --  104.75 -61.00 120.00   74
 23  ω     44.00  73.00   0.50    0.05    --  104.75 -61.00 150.00   58
 24  ω    -20.00  23.00   0.50    0.05    --   46.95 -57.00 -60.00   86
 25  ω    -24.00  62.00   0.50    0.05    --   46.95 -57.00-120.00  172
 26  ω    -16.00  24.00   0.50    0.05    --  -46.95  21.00 155.00   80
 27  ω   -117.00 -77.00   0.50    0.05    --  -46.95-125.00 -30.00   80
 28  ω   -120.00 -41.00   0.50    0.05    --  -46.95 -21.00 -10.00  158
 29  ω    -67.00 -32.00   0.50    0.05    -- -102.00  61.00 150.00   70
 30  ω    -71.00 -29.00   0.50    0.05    -- -102.00 125.00  60.00   84
 31  ω    -55.00 -30.00   0.50    0.05    -- -102.00 125.00 150.00   50
 32  ω   -115.00 -81.00   0.50    0.05    -- -102.00 125.00  60.00   68
 33  ω   -117.00 -75.00   0.50    0.05    -- -102.00 125.00 150.00   84
 34  ω   -175.00 -91.00   0.50    0.05    -- -102.00 -21.00 -10.00  168
 35  ω   -152.00 -89.00   0.50    0.05    -- -102.00 -45.00-120.00  126
 36  ω    -68.00 -43.00   0.50    0.05    -- -102.00  61.00-180.00   50
 37  ω    -95.00 -69.00   0.50    0.05    -- -102.00 125.00-150.00   52
 38  ω    -56.00 -31.00   0.50    0.05    -- -102.00 125.00-150.00   50
 39  ω   -116.00 -80.00   0.50    0.05    -- -102.00 125.00 -60.00   72
 40  ω   -168.00 -95.00   0.50    0.05    -- -102.00 -15.00 -60.00  146
 41  ω   -169.00 -93.00   0.50    0.05    -- -102.00 -45.00  60.00  152
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1214840000
_diffrn_orient_matrix_UB_12      -0.0346863000
_diffrn_orient_matrix_UB_13      0.0077613000
_diffrn_orient_matrix_UB_21      -0.0555188000
_diffrn_orient_matrix_UB_22      -0.0912340000
_diffrn_orient_matrix_UB_23      0.0249070000
_diffrn_orient_matrix_UB_31      -0.0388090000
_diffrn_orient_matrix_UB_32      -0.0555541000
_diffrn_orient_matrix_UB_33      -0.0906185000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35134
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.387
_diffrn_reflns_theta_min         3.222
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    10.273
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_description       block
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.329
_refine_diff_density_min         -2.110
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         10732
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0343P)²+3.2640P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0693
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10433
_reflns_number_total             10732
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02149d2.cif
_cod_data_source_block           compound11
_cod_depositor_comments
'Adding full bibliography for 7707884--7707891.cif.'
_cod_database_code               7707889
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C1H1N1O1P1U1Si1
_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.
;
_shelx_estimated_absorpt_t_max   0.308
_shelx_estimated_absorpt_t_min   0.233
_diffrn_oxdiff_digest_frames
;
019ca7d7a06fe2384d09abbc8d446d2e41038122970
;
_diffrn_oxdiff_digest_hkl
;
01eabe9461eca126c9f52e95adc8d7b31ac5bc
;
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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. Restrained distances
 C33-C39 \\sim C33-C39A
 with sigma of 0.02
 C39-C40 \\sim C39A-C40A
 with sigma of 0.02
 C39-C41 \\sim C39A-C41A
 with sigma of 0.02
 C33-C40 \\sim C33-C40A
 with sigma of 0.04
 C33-C41 \\sim C33-C41A
 with sigma of 0.04
 C40-C41 \\sim C40A-C41A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C41A \\sim C40 \\sim C40A \\sim C41: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C39 \\sim C39A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
4. Others
 Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(H40D)=Sof(H40E)=Sof(H40F)=Sof(C41A)=
 Sof(H41D)=Sof(H41E)=Sof(H41F)=1-FVAR(1)
 Sof(C39)=Sof(H39)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=Sof(C41)=Sof(H41A)=
 Sof(H41B)=Sof(H41C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C36(H36), C39(H39), C42(H42), C39A(H39A)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C13(H13), C15(H15), C16(H16), C25(H25), C26(H26),
 C27(H27), C28(H28), C29(H29), C32(H32), C34(H34)
5.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C41(H41A,
 H41B,H41C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C),
 C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C40A(H40D,H40E,H40F), C41A(H41D,H41E,
 H41F)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.175
_oxdiff_exptl_absorpt_empirical_full_min 0.669
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.20849(2) 0.36504(2) 0.70751(2) 0.01280(4) Uani 1 1 d . . . . .
P1 P 0.51667(8) 0.22895(6) 0.78157(5) 0.01762(17) Uani 1 1 d . . . . .
P2 P -0.12431(8) 0.24990(7) 0.67827(6) 0.02101(18) Uani 1 1 d . . . . .
Si1 Si 0.51665(8) 0.52097(7) 0.66161(6) 0.02019(19) Uani 1 1 d . . . . .
Si2 Si 0.17140(8) 0.16811(7) 0.48735(5) 0.01794(18) Uani 1 1 d . . . . .
Si3 Si 0.06824(9) 0.61354(7) 0.72320(6) 0.02134(19) Uani 1 1 d . . . . .
Si4 Si 0.22605(9) 0.37267(7) 0.94870(6) 0.01952(19) Uani 1 1 d . . . . .
O1 O 0.0030(2) 0.28974(18) 0.67414(15) 0.0221(5) Uani 1 1 d . . . . .
N1 N 0.2928(3) 0.2612(2) 0.74833(17) 0.0172(6) Uani 1 1 d . . . . .
C1 C 0.3669(3) 0.4374(3) 0.6198(2) 0.0174(7) Uani 1 1 d . . . . .
C2 C 0.3480(3) 0.3340(2) 0.5957(2) 0.0174(7) Uani 1 1 d . . . . .
H2 H 0.4066 0.2973 0.6081 0.021 Uiso 1 1 calc R . . . .
C3 C 0.2275(3) 0.2942(2) 0.5502(2) 0.0175(7) Uani 1 1 d . . . . .
C4 C 0.1706(3) 0.3759(2) 0.5457(2) 0.0175(7) Uani 1 1 d . . . . .
H4 H 0.0908 0.3727 0.5194 0.021 Uiso 1 1 calc R . . . .
C5 C 0.2537(3) 0.4620(3) 0.5870(2) 0.0187(7) Uani 1 1 d . . . . .
H5 H 0.2380 0.5249 0.5923 0.022 Uiso 1 1 calc R . . . .
C6 C 0.5013(4) 0.6478(3) 0.6536(3) 0.0293(8) Uani 1 1 d . . . . .
H6A H 0.4662 0.6474 0.5978 0.044 Uiso 1 1 calc GR . . . .
H6B H 0.5795 0.6895 0.6710 0.044 Uiso 1 1 calc GR . . . .
H6C H 0.4502 0.6715 0.6879 0.044 Uiso 1 1 calc GR . . . .
C7 C 0.5906(3) 0.5231(3) 0.7692(2) 0.0279(8) Uani 1 1 d . . . . .
H7A H 0.5516 0.5597 0.8060 0.042 Uiso 1 1 calc GR . . . .
H7B H 0.6743 0.5532 0.7807 0.042 Uiso 1 1 calc GR . . . .
H7C H 0.5842 0.4577 0.7762 0.042 Uiso 1 1 calc GR . . . .
C8 C 0.6202(4) 0.4774(4) 0.5966(3) 0.0355(10) Uani 1 1 d . . . . .
H8A H 0.6256 0.4113 0.5982 0.053 Uiso 1 1 calc GR . . . .
H8B H 0.6990 0.5180 0.6172 0.053 Uiso 1 1 calc GR . . . .
H8C H 0.5891 0.4807 0.5412 0.053 Uiso 1 1 calc GR . . . .
C9 C 0.2617(4) 0.0840(3) 0.5307(2) 0.0240(7) Uani 1 1 d . . . . .
H9A H 0.3457 0.1062 0.5337 0.036 Uiso 1 1 calc GR . . . .
H9B H 0.2354 0.0194 0.4962 0.036 Uiso 1 1 calc GR . . . .
H9C H 0.2505 0.0832 0.5846 0.036 Uiso 1 1 calc GR . . . .
C10 C 0.1914(4) 0.1690(3) 0.3813(2) 0.0254(8) Uani 1 1 d . . . . .
H10A H 0.1416 0.2096 0.3581 0.038 Uiso 1 1 calc GR . . . .
H10B H 0.1684 0.1038 0.3477 0.038 Uiso 1 1 calc GR . . . .
H10C H 0.2745 0.1940 0.3839 0.038 Uiso 1 1 calc GR . . . .
C11 C 0.0075(3) 0.1283(3) 0.4813(2) 0.0260(8) Uani 1 1 d . . . . .
H11A H -0.0035 0.1224 0.5343 0.039 Uiso 1 1 calc GR . . . .
H11B H -0.0221 0.0663 0.4429 0.039 Uiso 1 1 calc GR . . . .
H11C H -0.0362 0.1756 0.4635 0.039 Uiso 1 1 calc GR . . . .
C12 C 0.1655(3) 0.5458(2) 0.7818(2) 0.0178(7) Uani 1 1 d . . . . .
C13 C 0.1266(3) 0.4810(3) 0.8289(2) 0.0187(7) Uani 1 1 d . . . . .
H13 H 0.0468 0.4628 0.8316 0.022 Uiso 1 1 calc R . . . .
C14 C 0.2252(3) 0.4480(3) 0.8712(2) 0.0181(7) Uani 1 1 d . . . . .
C15 C 0.3291(3) 0.4940(3) 0.8500(2) 0.0185(7) Uani 1 1 d . . . . .
H15 H 0.4079 0.4861 0.8684 0.022 Uiso 1 1 calc R . . . .
C16 C 0.2930(3) 0.5533(2) 0.7965(2) 0.0181(7) Uani 1 1 d . . . . .
H16 H 0.3442 0.5913 0.7743 0.022 Uiso 1 1 calc R . . . .
C17 C -0.0319(4) 0.5315(3) 0.6271(2) 0.0296(8) Uani 1 1 d . . . . .
H17A H 0.0152 0.5155 0.5878 0.044 Uiso 1 1 calc GR . . . .
H17B H -0.0936 0.5640 0.6052 0.044 Uiso 1 1 calc GR . . . .
H17C H -0.0686 0.4728 0.6391 0.044 Uiso 1 1 calc GR . . . .
C18 C -0.0314(4) 0.6639(3) 0.7885(3) 0.0360(10) Uani 1 1 d . . . . .
H18A H -0.0791 0.6114 0.8023 0.054 Uiso 1 1 calc GR . . . .
H18B H -0.0837 0.6981 0.7589 0.054 Uiso 1 1 calc GR . . . .
H18C H 0.0176 0.7079 0.8376 0.054 Uiso 1 1 calc GR . . . .
C19 C 0.1640(4) 0.7140(3) 0.6975(3) 0.0311(9) Uani 1 1 d . . . . .
H19A H 0.2185 0.7539 0.7466 0.047 Uiso 1 1 calc GR . . . .
H19B H 0.1136 0.7530 0.6724 0.047 Uiso 1 1 calc GR . . . .
H19C H 0.2094 0.6871 0.6602 0.047 Uiso 1 1 calc GR . . . .
C20 C 0.1764(4) 0.4408(3) 1.0376(2) 0.0285(8) Uani 1 1 d . . . . .
H20A H 0.2336 0.5004 1.0630 0.043 Uiso 1 1 calc GR . . . .
H20B H 0.1719 0.4015 1.0767 0.043 Uiso 1 1 calc GR . . . .
H20C H 0.0984 0.4555 1.0187 0.043 Uiso 1 1 calc GR . . . .
C21 C 0.1163(4) 0.2544(3) 0.9063(2) 0.0272(8) Uani 1 1 d . . . . .
H21A H 0.0358 0.2669 0.8934 0.041 Uiso 1 1 calc GR . . . .
H21B H 0.1221 0.2155 0.9461 0.041 Uiso 1 1 calc GR . . . .
H21C H 0.1346 0.2200 0.8575 0.041 Uiso 1 1 calc GR . . . .
C22 C 0.3830(3) 0.3528(3) 0.9818(2) 0.0253(8) Uani 1 1 d . . . . .
H22A H 0.4080 0.3199 0.9352 0.038 Uiso 1 1 calc GR . . . .
H22B H 0.3854 0.3136 1.0213 0.038 Uiso 1 1 calc GR . . . .
H22C H 0.4364 0.4145 1.0058 0.038 Uiso 1 1 calc GR . . . .
C23 C 0.3619(3) 0.2023(2) 0.7753(2) 0.0173(7) Uani 1 1 d . . . . .
C24 C 0.2989(3) 0.1152(2) 0.7975(2) 0.0177(7) Uani 1 1 d . . . . .
C25 C 0.1871(3) 0.0641(3) 0.7486(2) 0.0231(7) Uani 1 1 d . . . . .
H25 H 0.1529 0.0837 0.7021 0.028 Uiso 1 1 calc R . . . .
C26 C 0.1266(3) -0.0157(3) 0.7688(2) 0.0280(8) Uani 1 1 d . . . . .
H26 H 0.0526 -0.0499 0.7354 0.034 Uiso 1 1 calc R . . . .
C27 C 0.1758(4) -0.0447(3) 0.8384(2) 0.0290(8) Uani 1 1 d . . . . .
H27 H 0.1350 -0.0982 0.8518 0.035 Uiso 1 1 calc R . . . .
C28 C 0.2856(4) 0.0059(3) 0.8880(2) 0.0253(8) Uani 1 1 d . . . . .
H28 H 0.3185 -0.0133 0.9350 0.030 Uiso 1 1 calc R . . . .
C29 C 0.3469(3) 0.0852(3) 0.8678(2) 0.0207(7) Uani 1 1 d . . . . .
H29 H 0.4209 0.1188 0.9014 0.025 Uiso 1 1 calc R . . . .
C30 C 0.5854(3) 0.1290(3) 0.8148(2) 0.0178(7) Uani 1 1 d . . . . .
C31 C 0.5664(3) 0.0346(3) 0.7629(2) 0.0206(7) Uani 1 1 d . . . . .
C32 C 0.6321(4) -0.0328(3) 0.7867(2) 0.0298(9) Uani 1 1 d . . . . .
H32 H 0.6185 -0.0944 0.7520 0.036 Uiso 1 1 calc R . . . .
C33 C 0.7180(4) -0.0121(3) 0.8608(3) 0.0395(11) Uani 1 1 d D . . . .
C34 C 0.7346(4) 0.0795(3) 0.9117(2) 0.0302(9) Uani 1 1 d . . . . .
H34 H 0.7906 0.0947 0.9618 0.036 Uiso 1 1 calc R . . . .
C35 C 0.6704(3) 0.1500(3) 0.8907(2) 0.0208(7) Uani 1 1 d . . . . .
C36 C 0.4737(3) 0.0032(3) 0.6807(2) 0.0203(7) Uani 1 1 d . . . . .
H36 H 0.4291 0.0560 0.6753 0.024 Uiso 1 1 calc R . . . .
C37 C 0.3827(3) -0.0889(3) 0.6766(2) 0.0250(8) Uani 1 1 d . . . . .
H37A H 0.4227 -0.1435 0.6748 0.037 Uiso 1 1 calc GR . . . .
H37B H 0.3187 -0.1012 0.6284 0.037 Uiso 1 1 calc GR . . . .
H37C H 0.3497 -0.0794 0.7242 0.037 Uiso 1 1 calc GR . . . .
C38 C 0.5345(4) -0.0143(3) 0.6093(2) 0.0300(8) Uani 1 1 d . . . . .
H38A H 0.5854 0.0452 0.6091 0.045 Uiso 1 1 calc GR . . . .
H38B H 0.4740 -0.0358 0.5588 0.045 Uiso 1 1 calc GR . . . .
H38C H 0.5824 -0.0633 0.6150 0.045 Uiso 1 1 calc GR . . . .
C39 C 0.8058(10) -0.0871(7) 0.8703(6) 0.027(3) Uani 0.472(12) 1 d D U P A 1
H39 H 0.8307 -0.1067 0.8190 0.032 Uiso 0.472(12) 1 calc R . P A 1
C40 C 0.7250(15) -0.1757(10) 0.8854(14) 0.031(4) Uani 0.472(12) 1 d D U P A 1
H40A H 0.7010 -0.1564 0.9358 0.047 Uiso 0.472(12) 1 calc GR . P A 1
H40B H 0.7697 -0.2272 0.8888 0.047 Uiso 0.472(12) 1 calc GR . P A 1
H40C H 0.6546 -0.1983 0.8411 0.047 Uiso 0.472(12) 1 calc GR . P A 1
C41 C 0.9154(8) -0.0499(7) 0.9398(6) 0.035(3) Uani 0.472(12) 1 d D U P A 1
H41A H 0.9632 0.0062 0.9308 0.052 Uiso 0.472(12) 1 calc GR . P A 1
H41B H 0.9625 -0.0999 0.9429 0.052 Uiso 0.472(12) 1 calc GR . P A 1
H41C H 0.8908 -0.0322 0.9902 0.052 Uiso 0.472(12) 1 calc GR . P A 1
C42 C 0.6906(3) 0.2457(3) 0.9550(2) 0.0248(8) Uani 1 1 d . . . . .
H42 H 0.6391 0.2871 0.9319 0.030 Uiso 1 1 calc R . . . .
C43 C 0.6535(4) 0.2286(3) 1.0328(3) 0.0350(9) Uani 1 1 d . . . . .
H43A H 0.5732 0.1905 1.0185 0.052 Uiso 1 1 calc GR . . . .
H43B H 0.6555 0.2902 1.0685 0.052 Uiso 1 1 calc GR . . . .
H43C H 0.7085 0.1945 1.0602 0.052 Uiso 1 1 calc GR . . . .
C44 C 0.8208(4) 0.3014(3) 0.9775(3) 0.0333(9) Uani 1 1 d . . . . .
H44A H 0.8737 0.2617 0.9989 0.050 Uiso 1 1 calc GR . . . .
H44B H 0.8285 0.3604 1.0180 0.050 Uiso 1 1 calc GR . . . .
H44C H 0.8419 0.3170 0.9295 0.050 Uiso 1 1 calc GR . . . .
C45 C -0.2279(3) 0.2305(3) 0.5811(2) 0.0295(8) Uani 1 1 d . . . . .
H45A H -0.2209 0.2896 0.5622 0.044 Uiso 1 1 calc GR . . . .
H45B H -0.3088 0.2120 0.5867 0.044 Uiso 1 1 calc GR . . . .
H45C H -0.2095 0.1796 0.5424 0.044 Uiso 1 1 calc GR . . . .
C46 C -0.1788(3) 0.3312(3) 0.7490(2) 0.0304(9) Uani 1 1 d . . . . .
H46A H -0.1290 0.3408 0.8030 0.046 Uiso 1 1 calc GR . . . .
H46B H -0.2605 0.3041 0.7482 0.046 Uiso 1 1 calc GR . . . .
H46C H -0.1763 0.3926 0.7339 0.046 Uiso 1 1 calc GR . . . .
C47 C -0.1337(4) 0.1364(3) 0.7080(3) 0.0333(9) Uani 1 1 d . . . . .
H47A H -0.1178 0.0878 0.6661 0.050 Uiso 1 1 calc GR . . . .
H47B H -0.2132 0.1166 0.7157 0.050 Uiso 1 1 calc GR . . . .
H47C H -0.0752 0.1440 0.7584 0.050 Uiso 1 1 calc GR . . . .
C39A C 0.7745(8) -0.0903(6) 0.8965(6) 0.024(2) Uani 0.528(12) 1 d D U P A 2
H39A H 0.7934 -0.0701 0.9564 0.028 Uiso 0.528(12) 1 calc R . P A 2
C40A C 0.6964(18) -0.1926(11) 0.8688(16) 0.057(6) Uani 0.528(12) 1 d D U P A 2
H40D H 0.6199 -0.1908 0.8828 0.085 Uiso 0.528(12) 1 calc GR . P A 2
H40E H 0.7365 -0.2361 0.8955 0.085 Uiso 0.528(12) 1 calc GR . P A 2
H40F H 0.6836 -0.2151 0.8106 0.085 Uiso 0.528(12) 1 calc GR . P A 2
C41A C 0.8913(9) -0.0858(7) 0.8681(6) 0.042(3) Uani 0.528(12) 1 d D U P A 2
H41D H 0.8734 -0.1101 0.8098 0.063 Uiso 0.528(12) 1 calc GR . P A 2
H41E H 0.9403 -0.1250 0.8941 0.063 Uiso 0.528(12) 1 calc GR . P A 2
H41F H 0.9340 -0.0195 0.8823 0.063 Uiso 0.528(12) 1 calc GR . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 '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
O1 U1 C1 134.59(9) . . ?
O1 U1 C2 120.74(9) . . ?
O1 U1 C3 91.22(9) . . ?
O1 U1 C4 85.52(9) . . ?
O1 U1 C5 109.27(9) . . ?
O1 U1 C12 93.56(9) . . ?
O1 U1 C13 79.61(9) . . ?
O1 U1 C14 97.18(9) . . ?
O1 U1 C15 126.03(9) . . ?
O1 U1 C16 123.07(9) . . ?
N1 U1 O1 102.51(10) . . ?
N1 U1 C1 101.25(11) . . ?
N1 U1 C2 80.54(10) . . ?
N1 U1 C3 91.59(10) . . ?
N1 U1 C4 121.56(11) . . ?
N1 U1 C5 128.37(11) . . ?
N1 U1 C12 134.84(11) . . ?
N1 U1 C13 112.94(10) . . ?
N1 U1 C14 86.27(11) . . ?
N1 U1 C15 88.18(11) . . ?
N1 U1 C16 116.35(11) . . ?
C1 U1 C12 96.35(10) . . ?
C1 U1 C13 124.33(10) . . ?
C2 U1 C1 29.71(10) . . ?
C2 U1 C3 29.98(9) . . ?
C2 U1 C4 48.56(9) . . ?
C2 U1 C5 48.37(10) . . ?
C2 U1 C12 125.94(10) . . ?
C2 U1 C13 153.81(10) . . ?
C2 U1 C14 141.66(10) . . ?
C3 U1 C1 49.96(10) . . ?
C3 U1 C4 29.98(10) . . ?
C3 U1 C5 49.21(10) . . ?
C3 U1 C12 130.38(10) . . ?
C3 U1 C13 155.08(10) . . ?
C3 U1 C14 171.59(10) . . ?
C4 U1 C1 49.09(10) . . ?
C4 U1 C5 29.24(10) . . ?
C4 U1 C12 101.36(10) . . ?
C4 U1 C13 125.39(10) . . ?
C4 U1 C14 150.93(10) . . ?
C5 U1 C1 29.73(10) . . ?
C5 U1 C12 82.98(10) . . ?
C5 U1 C13 112.05(10) . . ?
C13 U1 C12 29.49(10) . . ?
C14 U1 C1 122.54(10) . . ?
C14 U1 C5 127.17(10) . . ?
C14 U1 C12 49.66(10) . . ?
C14 U1 C13 29.40(10) . . ?
C15 U1 C1 92.73(10) . . ?
C15 U1 C2 113.16(10) . . ?
C15 U1 C3 141.84(10) . . ?
C15 U1 C4 132.73(10) . . ?
C15 U1 C5 103.69(10) . . ?
C15 U1 C12 49.48(10) . . ?
C15 U1 C13 48.39(10) . . ?
C15 U1 C14 30.06(10) . . ?
C15 U1 C16 29.97(10) . . ?
C16 U1 C1 77.77(10) . . ?
C16 U1 C2 105.97(10) . . ?
C16 U1 C3 125.30(10) . . ?
C16 U1 C4 105.22(10) . . ?
C16 U1 C5 77.95(10) . . ?
C16 U1 C12 29.76(10) . . ?
C16 U1 C13 48.24(10) . . ?
C16 U1 C14 49.49(10) . . ?
C23 P1 C30 108.39(16) . . ?
O1 P2 C45 111.14(17) . . ?
O1 P2 C46 112.37(17) . . ?
O1 P2 C47 111.50(17) . . ?
C46 P2 C45 106.1(2) . . ?
C46 P2 C47 107.5(2) . . ?
C47 P2 C45 107.9(2) . . ?
C1 Si1 C6 109.66(17) . . ?
C1 Si1 C8 107.15(18) . . ?
C6 Si1 C8 108.8(2) . . ?
C7 Si1 C1 115.17(16) . . ?
C7 Si1 C6 109.20(19) . . ?
C7 Si1 C8 106.61(19) . . ?
C3 Si2 C9 109.77(16) . . ?
C3 Si2 C10 106.98(16) . . ?
C3 Si2 C11 110.88(16) . . ?
C9 Si2 C10 109.75(17) . . ?
C11 Si2 C9 110.89(18) . . ?
C11 Si2 C10 108.48(18) . . ?
C12 Si3 C17 111.49(17) . . ?
C12 Si3 C18 108.07(17) . . ?
C17 Si3 C18 107.6(2) . . ?
C19 Si3 C12 109.75(17) . . ?
C19 Si3 C17 109.63(19) . . ?
C19 Si3 C18 110.3(2) . . ?
C14 Si4 C20 108.33(16) . . ?
C14 Si4 C21 111.22(17) . . ?
C21 Si4 C20 107.18(19) . . ?
C22 Si4 C14 108.04(17) . . ?
C22 Si4 C20 110.60(18) . . ?
C22 Si4 C21 111.44(18) . . ?
P2 O1 U1 164.01(16) . . ?
C23 N1 U1 171.9(3) . . ?
Si1 C1 U1 127.66(15) . . ?
C2 C1 U1 73.21(19) . . ?
C2 C1 Si1 125.5(3) . . ?
C2 C1 C5 105.3(3) . . ?
C5 C1 U1 75.11(19) . . ?
C5 C1 Si1 127.6(3) . . ?
U1 C2 H2 115.1 . . ?
C1 C2 U1 77.08(19) . . ?
C1 C2 H2 124.5 . . ?
C3 C2 U1 75.12(19) . . ?
C3 C2 C1 110.9(3) . . ?
C3 C2 H2 124.5 . . ?
Si2 C3 U1 126.98(16) . . ?
C2 C3 U1 74.90(19) . . ?
C2 C3 Si2 125.9(3) . . ?
C2 C3 C4 105.4(3) . . ?
C4 C3 U1 75.51(19) . . ?
C4 C3 Si2 126.7(3) . . ?
U1 C4 H4 115.5 . . ?
C3 C4 U1 74.52(19) . . ?
C3 C4 H4 125.3 . . ?
C5 C4 U1 76.70(19) . . ?
C5 C4 C3 109.4(3) . . ?
C5 C4 H4 125.3 . . ?
U1 C5 H5 117.2 . . ?
C1 C5 U1 75.15(19) . . ?
C1 C5 H5 125.6 . . ?
C4 C5 U1 74.05(19) . . ?
C4 C5 C1 108.9(3) . . ?
C4 C5 H5 125.6 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si3 C12 U1 121.42(15) . . ?
C13 C12 U1 75.23(19) . . ?
C13 C12 Si3 125.6(3) . . ?
C16 C12 U1 72.86(19) . . ?
C16 C12 Si3 128.9(3) . . ?
C16 C12 C13 105.3(3) . . ?
U1 C13 H13 117.4 . . ?
C12 C13 U1 75.28(19) . . ?
C12 C13 H13 124.4 . . ?
C14 C13 U1 74.56(19) . . ?
C14 C13 C12 111.1(3) . . ?
C14 C13 H13 124.4 . . ?
Si4 C14 U1 121.63(16) . . ?
C13 C14 U1 76.04(19) . . ?
C13 C14 Si4 128.4(3) . . ?
C13 C14 C15 105.5(3) . . ?
C15 C14 U1 72.75(19) . . ?
C15 C14 Si4 125.7(3) . . ?
U1 C15 H15 113.7 . . ?
C14 C15 U1 77.19(19) . . ?
C14 C15 H15 125.6 . . ?
C16 C15 U1 75.74(19) . . ?
C16 C15 C14 108.9(3) . . ?
C16 C15 H15 125.6 . . ?
U1 C16 H16 115.0 . . ?
C12 C16 U1 77.38(19) . . ?
C12 C16 H16 125.4 . . ?
C15 C16 U1 74.28(19) . . ?
C15 C16 C12 109.2(3) . . ?
C15 C16 H16 125.4 . . ?
Si3 C17 H17A 109.5 . . ?
Si3 C17 H17B 109.5 . . ?
Si3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si3 C18 H18A 109.5 . . ?
Si3 C18 H18B 109.5 . . ?
Si3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si3 C19 H19A 109.5 . . ?
Si3 C19 H19B 109.5 . . ?
Si3 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si4 C20 H20A 109.5 . . ?
Si4 C20 H20B 109.5 . . ?
Si4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si4 C21 H21A 109.5 . . ?
Si4 C21 H21B 109.5 . . ?
Si4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si4 C22 H22A 109.5 . . ?
Si4 C22 H22B 109.5 . . ?
Si4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 P1 119.1(3) . . ?
N1 C23 C24 116.4(3) . . ?
C24 C23 P1 124.5(3) . . ?
C25 C24 C23 119.6(3) . . ?
C25 C24 C29 118.5(3) . . ?
C29 C24 C23 121.9(3) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.5(3) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.2(4) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0(3) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0(3) . . ?
C29 C28 H28 120.0 . . ?
C24 C29 H29 119.6 . . ?
C28 C29 C24 120.8(3) . . ?
C28 C29 H29 119.6 . . ?
C31 C30 P1 122.4(3) . . ?
C35 C30 P1 119.2(3) . . ?
C35 C30 C31 118.0(3) . . ?
C30 C31 C36 122.3(3) . . ?
C32 C31 C30 119.8(3) . . ?
C32 C31 C36 117.8(3) . . ?
C31 C32 H32 118.7 . . ?
C31 C32 C33 122.5(4) . . ?
C33 C32 H32 118.7 . . ?
C32 C33 C39 116.1(5) . . ?
C32 C33 C39A 123.5(5) . . ?
C34 C33 C32 117.4(4) . . ?
C34 C33 C39 125.2(5) . . ?
C34 C33 C39A 117.8(5) . . ?
C33 C34 H34 118.9 . . ?
C33 C34 C35 122.3(4) . . ?
C35 C34 H34 118.9 . . ?
C30 C35 C42 122.8(3) . . ?
C34 C35 C30 120.0(3) . . ?
C34 C35 C42 117.0(3) . . ?
C31 C36 H36 108.1 . . ?
C31 C36 C37 111.2(3) . . ?
C37 C36 H36 108.1 . . ?
C38 C36 C31 111.5(3) . . ?
C38 C36 H36 108.1 . . ?
C38 C36 C37 109.8(3) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C33 C39 H39 109.6 . . ?
C40 C39 C33 103.4(9) . . ?
C40 C39 H39 109.6 . . ?
C41 C39 C33 114.3(7) . . ?
C41 C39 H39 109.6 . . ?
C41 C39 C40 110.2(10) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C35 C42 H42 107.6 . . ?
C35 C42 C43 111.4(3) . . ?
C43 C42 H42 107.6 . . ?
C44 C42 C35 112.9(3) . . ?
C44 C42 H42 107.6 . . ?
C44 C42 C43 109.3(3) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
P2 C45 H45A 109.5 . . ?
P2 C45 H45B 109.5 . . ?
P2 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
P2 C46 H46A 109.5 . . ?
P2 C46 H46B 109.5 . . ?
P2 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
P2 C47 H47A 109.5 . . ?
P2 C47 H47B 109.5 . . ?
P2 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C33 C39A H39A 109.1 . . ?
C40A C39A C33 114.8(9) . . ?
C40A C39A H39A 109.1 . . ?
C41A C39A C33 102.4(7) . . ?
C41A C39A H39A 109.1 . . ?
C41A C39A C40A 112.1(12) . . ?
C39A C40A H40D 109.5 . . ?
C39A C40A H40E 109.5 . . ?
C39A C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C39A C41A H41D 109.5 . . ?
C39A C41A H41E 109.5 . . ?
C39A C41A H41F 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 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 O1 2.358(2) . ?
U1 N1 2.046(3) . ?
U1 C1 2.796(3) . ?
U1 C2 2.746(3) . ?
U1 C3 2.749(3) . ?
U1 C4 2.762(3) . ?
U1 C5 2.796(3) . ?
U1 C12 2.797(3) . ?
U1 C13 2.797(3) . ?
U1 C14 2.778(3) . ?
U1 C15 2.721(3) . ?
U1 C16 2.739(3) . ?
P1 C23 1.744(4) . ?
P1 C30 1.859(3) . ?
P2 O1 1.514(2) . ?
P2 C45 1.790(4) . ?
P2 C46 1.778(4) . ?
P2 C47 1.787(4) . ?
Si1 C1 1.866(3) . ?
Si1 C6 1.873(4) . ?
Si1 C7 1.864(4) . ?
Si1 C8 1.875(4) . ?
Si2 C3 1.852(4) . ?
Si2 C9 1.867(4) . ?
Si2 C10 1.881(4) . ?
Si2 C11 1.866(4) . ?
Si3 C12 1.859(4) . ?
Si3 C17 1.871(4) . ?
Si3 C18 1.874(4) . ?
Si3 C19 1.857(4) . ?
Si4 C14 1.867(4) . ?
Si4 C20 1.874(4) . ?
Si4 C21 1.871(4) . ?
Si4 C22 1.864(4) . ?
N1 C23 1.326(4) . ?
C1 C2 1.422(5) . ?
C1 C5 1.435(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.422(5) . ?
C3 C4 1.425(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.403(5) . ?
C5 H5 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.424(5) . ?
C12 C16 1.423(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.415(5) . ?
C14 C15 1.427(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.412(5) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.500(5) . ?
C24 C25 1.395(5) . ?
C24 C29 1.397(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.388(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.383(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.381(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.386(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.419(5) . ?
C30 C35 1.412(5) . ?
C31 C32 1.382(5) . ?
C31 C36 1.530(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.396(6) . ?
C33 C34 1.383(6) . ?
C33 C39 1.585(9) . ?
C33 C39A 1.539(8) . ?
C34 H34 0.9300 . ?
C34 C35 1.393(5) . ?
C35 C42 1.530(5) . ?
C36 H36 0.9800 . ?
C36 C37 1.537(5) . ?
C36 C38 1.523(5) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39 0.9800 . ?
C39 C40 1.554(14) . ?
C39 C41 1.501(12) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42 0.9800 . ?
C42 C43 1.532(6) . ?
C42 C44 1.526(6) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C39A H39A 0.9800 . ?
C39A C40A 1.529(14) . ?
C39A C41A 1.516(11) . ?
C40A H40D 0.9600 . ?
C40A H40E 0.9600 . ?
C40A H40F 0.9600 . ?
C41A H41D 0.9600 . ?
C41A H41E 0.9600 . ?
C41A H41F 0.9600 . ?
