#------------------------------------------------------------------------------
#$Date: 2021-10-06 18:38:01 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269716 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/78/7707887.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_7707887
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         'C48 H78 N2 O P2 Si4 U, C6 H6'
_chemical_formula_sum            'C54 H84 N2 O P2 Si4 U'
_chemical_formula_weight         1189.56
_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             2020-12-08
_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                90.1150(10)
_cell_angle_beta                 106.883(2)
_cell_angle_gamma                103.328(2)
_cell_formula_units_Z            4
_cell_length_a                   15.2105(4)
_cell_length_b                   18.7372(4)
_cell_length_c                   22.0699(2)
_cell_measurement_reflns_used    26371
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.2740
_cell_measurement_theta_min      3.6600
_cell_volume                     5840.7(2)
_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 0.997
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     36.00 112.00   0.50    0.62    --   46.95  21.00  82.00  152
  2  ω     92.00 177.00   0.50    0.80    --  104.75  30.00  90.00  170
  3  ω     94.00 167.00   0.50    0.80    --  104.75  21.00  82.00  146
  4  ω     94.00 178.00   0.50    0.80    --  104.75  15.00   0.00  168
  5  ω    125.00 169.00   0.50    0.80    --  104.75  30.00-180.00   88
  6  ω     93.00 118.00   0.50    0.80    --  104.75  30.00-180.00   50
  7  ω    -23.00   2.00   0.50    0.62    --  -46.95  21.00  82.00   50
  8  ω    -59.00 -32.00   0.50    0.80    -- -102.00  61.00 150.00   54
  9  ω    -68.00 -29.00   0.50    0.80    -- -102.00  61.00 -60.00   78
 10  ω    -40.00   3.00   0.50    0.62    --  -46.95  37.00  90.00   86
 11  ω    -20.00  28.00   0.50    0.62    --   46.95 -19.00  60.00   96
 12  ω     -3.00  27.00   0.50    0.62    --   46.95 -19.00 120.00   60
 13  ω    -27.00  -1.00   0.50    0.62    --   46.95 -19.00 150.00   52
 14  ω    -10.00  29.00   0.50    0.62    --   46.95 -21.00 -84.00   78
 15  ω    -23.00  62.00   0.50    0.62    --   46.95 -57.00-180.00  170
 16  ω     34.00 104.00   0.50    0.80    --  104.75 -94.00 -60.00  140
 17  ω     32.00  96.00   0.50    0.80    --  104.75-125.00   0.00  128
 18  ω     38.00  64.00   0.50    0.80    --  104.75-125.00 -60.00   52
 19  ω     67.00  94.00   0.50    0.80    --  104.75 -94.00 -90.00   54
 20  ω     65.00 116.00   0.50    0.80    --  104.75-125.00 -60.00  102
 21  ω     35.00  98.00   0.50    0.80    --  104.75 -94.00   0.00  126
 22  ω     76.00 103.00   0.50    0.80    --  104.75 -94.00 120.00   54
 23  ω     16.00  93.00   0.50    0.62    --   46.95-125.00 -30.00  154
 24  ω     40.00 105.00   0.50    0.80    --  104.75 -94.00-180.00  130
 25  ω     36.00 107.00   0.50    0.80    --  104.75 -77.00-180.00  142
 26  ω     36.00  61.00   0.50    0.80    --  104.75 -61.00 -60.00   50
 27  ω     36.00 104.00   0.50    0.80    --  104.75 -77.00   0.00  136
 28  ω     34.00  81.00   0.50    0.80    --  104.75 -77.00  90.00   94
 29  ω     33.00  58.00   0.50    0.80    --  104.75 -61.00  60.00   50
 30  ω     36.00  67.00   0.50    0.80    --  104.75 -61.00   0.00   62
 31  ω     34.00  67.00   0.50    0.80    --  104.75 -61.00-180.00   66
 32  ω   -111.00 -71.00   0.50    0.62    --  -46.95-125.00   0.00   80
 33  ω   -103.00 -77.00   0.50    0.80    -- -102.00-125.00   0.00   52
 34  ω   -166.00-122.00   0.50    0.80    -- -102.00-125.00   0.00   88
 35  ω   -153.00 -85.00   0.50    0.80    -- -102.00 -94.00 -90.00  136
 36  ω   -130.00 -94.00   0.50    0.80    -- -102.00 -45.00-120.00   72
 37  ω   -137.00-111.00   0.50    0.80    -- -102.00 -21.00 -84.00   52
 38  ω   -114.00 -34.00   0.50    0.62    --  -46.95 -21.00 -84.00  160
 39  ω   -165.00 -89.00   0.50    0.80    -- -102.00 -30.00 150.00  152
 40  ω   -117.00 -88.00   0.50    0.80    -- -102.00 125.00   0.00   58
 41  ω   -117.00 -70.00   0.50    0.80    -- -102.00 125.00  60.00   94
 42  ω    -71.00 -30.00   0.50    0.80    -- -102.00 125.00 120.00   82
 43  ω   -117.00 -74.00   0.50    0.80    -- -102.00 125.00 120.00   86
 44  ω    -57.00 -30.00   0.50    0.80    -- -102.00 125.00-180.00   54
 45  ω   -117.00 -91.00   0.50    0.80    -- -102.00 125.00-180.00   52
;
_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      -0.0949664000
_diffrn_orient_matrix_UB_12      0.0226126000
_diffrn_orient_matrix_UB_13      -0.0198416000
_diffrn_orient_matrix_UB_21      -0.0531819000
_diffrn_orient_matrix_UB_22      -0.0806375000
_diffrn_orient_matrix_UB_23      -0.0000384000
_diffrn_orient_matrix_UB_31      0.0070849000
_diffrn_orient_matrix_UB_32      0.0128477000
_diffrn_orient_matrix_UB_33      0.0704065000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            23549
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.545
_diffrn_reflns_theta_min         3.327
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    9.396
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42757
_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    1.353
_exptl_crystal_description       block
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         7.224
_refine_diff_density_min         -3.169
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1194
_refine_ls_number_reflns         23549
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0620
_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)+(0.0914P)²+47.2795P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1647
_refine_ls_wR_factor_ref         0.1701
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20457
_reflns_number_total             23549
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02149d2.cif
_cod_data_source_block           compound13
_cod_depositor_comments
'Adding full bibliography for 7707884--7707891.cif.'
_cod_database_code               7707887
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C1H1O1Si1P1U1
_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   0.834
_shelx_estimated_absorpt_t_min   0.453
_diffrn_oxdiff_digest_frames
;
01e89900c0c2f49c2b4590e7076968f90004256f949
;
_diffrn_oxdiff_digest_hkl
;
0170babb066adac4363617eef194daca8f427a
;
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.767(2)
 0.233(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C79) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4.a Ternary CH refined with riding coordinates:
 C37(H37), C40(H40), C43(H43), C85(H85), C88(H88), C91(H91)
4.b Secondary CH2 refined with riding coordinates:
 C46(H46A,H46B), C94(H94A,H94B)
4.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C2(H2), C4(H4), C5(H5), C13(H13), C15(H15), C16(H16), C25(H25),
 C26(H26), C27(H27), C28(H28), C33(H33), C35(H35), N3(H3), C50(H50), C52(H52),
 C53(H53), C61(H61), C63(H63), C64(H64), C73(H73), C74(H74), C75(H75), C76(H76),
  C81(H81), C83(H83), C97(H97), C98(H98), C99(H99), C100(H100), C101(H101),
 C102(H102), C103(H103), C104(H104), C105(H105), C106(H106), C107(H107),
 C108(H108)
4.d 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), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C42(H42A,
 H42B,H42C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C),
 C48(H48A,H48B,H48C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,
 H56C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C65(H65A,
 H65B,H65C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C),
 C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C86(H86A,H86B,H86C), C87(H87A,H87B,
 H87C), C89(H89A,H89B,H89C), C90(H90A,H90B,H90C), C92(H92A,H92B,H92C), C93(H93A,
 H93B,H93C), C95(H95A,H95B,H95C), C96(H96A,H96B,H96C)
;
_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 2.103
_oxdiff_exptl_absorpt_empirical_full_min 0.720
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 0.28034(2) 0.64988(2) 0.69337(2) 0.01874(8) Uani 1 1 d . . . . .
P1 P 0.59968(15) 0.71252(12) 0.73117(10) 0.0255(4) Uani 1 1 d . . . . .
P2 P 0.46652(14) 0.80842(11) 0.66651(10) 0.0245(4) Uani 1 1 d . . . . .
Si1 Si 0.39026(17) 0.52584(13) 0.58950(10) 0.0249(4) Uani 1 1 d . . . . .
Si2 Si 0.01831(16) 0.49353(13) 0.62047(11) 0.0282(5) Uani 1 1 d . . . . .
Si3 Si 0.13164(16) 0.80313(13) 0.60753(11) 0.0268(5) Uani 1 1 d . . . . .
Si4 Si 0.32532(16) 0.74765(13) 0.86821(10) 0.0244(4) Uani 1 1 d . . . . .
O1 O 0.3813(4) 0.7456(3) 0.6610(3) 0.0218(11) Uani 1 1 d . . . . .
N1 N 0.2999(5) 0.5695(4) 0.7699(3) 0.0217(13) Uani 1 1 d . . . . .
H1 H 0.2599 0.5371 0.7823 0.026 Uiso 1 1 calc R . . . .
N2 N 0.4339(5) 0.6401(4) 0.7521(3) 0.0223(14) Uani 1 1 d . . . . .
C1 C 0.2858(6) 0.5558(5) 0.5977(4) 0.0245(17) Uani 1 1 d . . . . .
C2 C 0.2175(6) 0.5135(5) 0.6250(4) 0.0265(17) Uani 1 1 d . . . . .
H2 H 0.2256 0.4728 0.6483 0.032 Uiso 1 1 calc R . . . .
C3 C 0.1353(6) 0.5423(5) 0.6117(4) 0.0241(16) Uani 1 1 d . . . . .
C4 C 0.1535(6) 0.6043(5) 0.5749(4) 0.0241(16) Uani 1 1 d . . . . .
H4 H 0.1127 0.6346 0.5592 0.029 Uiso 1 1 calc R . . . .
C5 C 0.2434(6) 0.6115(5) 0.5665(4) 0.0258(17) Uani 1 1 d . . . . .
H5 H 0.2710 0.6472 0.5439 0.031 Uiso 1 1 calc R . . . .
C6 C 0.4773(7) 0.6028(6) 0.5698(4) 0.035(2) Uani 1 1 d . . . . .
H6A H 0.5081 0.6372 0.6062 0.053 Uiso 1 1 calc GR . . . .
H6B H 0.4449 0.6271 0.5352 0.053 Uiso 1 1 calc GR . . . .
H6C H 0.5237 0.5836 0.5579 0.053 Uiso 1 1 calc GR . . . .
C7 C 0.4486(6) 0.4877(5) 0.6641(4) 0.0320(19) Uani 1 1 d . . . . .
H7A H 0.4046 0.4462 0.6726 0.048 Uiso 1 1 calc GR . . . .
H7B H 0.4686 0.5248 0.6987 0.048 Uiso 1 1 calc GR . . . .
H7C H 0.5026 0.4726 0.6596 0.048 Uiso 1 1 calc GR . . . .
C8 C 0.3451(7) 0.4517(5) 0.5223(4) 0.0327(19) Uani 1 1 d . . . . .
H8A H 0.3323 0.4739 0.4825 0.049 Uiso 1 1 calc GR . . . .
H8B H 0.2879 0.4192 0.5254 0.049 Uiso 1 1 calc GR . . . .
H8C H 0.3920 0.4243 0.5248 0.049 Uiso 1 1 calc GR . . . .
C9 C -0.0736(6) 0.5326(5) 0.5654(4) 0.0322(19) Uani 1 1 d . . . . .
H9A H -0.0685 0.5292 0.5232 0.048 Uiso 1 1 calc GR . . . .
H9B H -0.0646 0.5832 0.5789 0.048 Uiso 1 1 calc GR . . . .
H9C H -0.1352 0.5054 0.5658 0.048 Uiso 1 1 calc GR . . . .
C10 C 0.0006(7) 0.3934(5) 0.5964(5) 0.037(2) Uani 1 1 d . . . . .
H10A H 0.0486 0.3741 0.6252 0.056 Uiso 1 1 calc GR . . . .
H10B H 0.0049 0.3886 0.5541 0.056 Uiso 1 1 calc GR . . . .
H10C H -0.0607 0.3666 0.5977 0.056 Uiso 1 1 calc GR . . . .
C11 C 0.0085(7) 0.4981(6) 0.7030(4) 0.036(2) Uani 1 1 d . . . . .
H11A H -0.0041 0.5443 0.7118 0.055 Uiso 1 1 calc GR . . . .
H11B H 0.0668 0.4938 0.7328 0.055 Uiso 1 1 calc GR . . . .
H11C H -0.0422 0.4586 0.7066 0.055 Uiso 1 1 calc GR . . . .
C12 C 0.1683(6) 0.7533(5) 0.6799(4) 0.0260(17) Uani 1 1 d . . . . .
C13 C 0.2492(6) 0.7795(5) 0.7349(4) 0.0233(16) Uani 1 1 d . . . . .
H13 H 0.2966 0.8219 0.7376 0.028 Uiso 1 1 calc R . . . .
C14 C 0.2461(6) 0.7311(5) 0.7846(4) 0.0244(17) Uani 1 1 d . . . . .
C15 C 0.1620(6) 0.6751(5) 0.7599(4) 0.0264(17) Uani 1 1 d . . . . .
H15 H 0.1412 0.6352 0.7814 0.032 Uiso 1 1 calc R . . . .
C16 C 0.1150(6) 0.6890(5) 0.6980(4) 0.0238(16) Uani 1 1 d . . . . .
H16 H 0.0575 0.6603 0.6726 0.029 Uiso 1 1 calc R . . . .
C17 C 0.1429(8) 0.9007(6) 0.6328(5) 0.044(2) Uani 1 1 d . . . . .
H17A H 0.1198 0.9263 0.5962 0.066 Uiso 1 1 calc GR . . . .
H17B H 0.2082 0.9238 0.6536 0.066 Uiso 1 1 calc GR . . . .
H17C H 0.1065 0.9021 0.6615 0.066 Uiso 1 1 calc GR . . . .
C18 C 0.2025(6) 0.8019(6) 0.5509(4) 0.033(2) Uani 1 1 d . . . . .
H18A H 0.1895 0.7527 0.5324 0.049 Uiso 1 1 calc GR . . . .
H18B H 0.2687 0.8183 0.5733 0.049 Uiso 1 1 calc GR . . . .
H18C H 0.1855 0.8340 0.5179 0.049 Uiso 1 1 calc GR . . . .
C19 C 0.0040(7) 0.7600(6) 0.5636(5) 0.041(2) Uani 1 1 d . . . . .
H19A H -0.0331 0.7555 0.5925 0.062 Uiso 1 1 calc GR . . . .
H19B H -0.0012 0.7122 0.5452 0.062 Uiso 1 1 calc GR . . . .
H19C H -0.0187 0.7904 0.5305 0.062 Uiso 1 1 calc GR . . . .
C20 C 0.3002(7) 0.8281(6) 0.9045(4) 0.034(2) Uani 1 1 d . . . . .
H20A H 0.3263 0.8305 0.9498 0.051 Uiso 1 1 calc GR . . . .
H20B H 0.2330 0.8225 0.8935 0.051 Uiso 1 1 calc GR . . . .
H20C H 0.3284 0.8725 0.8887 0.051 Uiso 1 1 calc GR . . . .
C21 C 0.4534(7) 0.7729(6) 0.8742(4) 0.035(2) Uani 1 1 d . . . . .
H21A H 0.4656 0.8134 0.8488 0.053 Uiso 1 1 calc GR . . . .
H21B H 0.4706 0.7315 0.8592 0.053 Uiso 1 1 calc GR . . . .
H21C H 0.4901 0.7868 0.9177 0.053 Uiso 1 1 calc GR . . . .
C22 C 0.2994(7) 0.6642(6) 0.9127(4) 0.036(2) Uani 1 1 d . . . . .
H22A H 0.3189 0.6248 0.8965 0.054 Uiso 1 1 calc GR . . . .
H22B H 0.2326 0.6496 0.9075 0.054 Uiso 1 1 calc GR . . . .
H22C H 0.3333 0.6754 0.9570 0.054 Uiso 1 1 calc GR . . . .
C23 C 0.3979(6) 0.5901(4) 0.7901(4) 0.0226(16) Uani 1 1 d . . . . .
C24 C 0.4705(6) 0.5748(4) 0.8395(4) 0.0241(16) Uani 1 1 d . . . . .
C25 C 0.4720(6) 0.5310(5) 0.8921(4) 0.0274(17) Uani 1 1 d . . . . .
H25 H 0.4156 0.5049 0.8982 0.033 Uiso 1 1 calc R . . . .
C26 C 0.5568(7) 0.5276(5) 0.9337(4) 0.0293(18) Uani 1 1 d . . . . .
H26 H 0.5579 0.5003 0.9689 0.035 Uiso 1 1 calc R . . . .
C27 C 0.6440(7) 0.5656(5) 0.9239(4) 0.0304(19) Uani 1 1 d . . . . .
H27 H 0.7009 0.5607 0.9519 0.036 Uiso 1 1 calc R . . . .
C28 C 0.6458(6) 0.6094(5) 0.8739(4) 0.0293(18) Uani 1 1 d . . . . .
H28 H 0.7033 0.6337 0.8684 0.035 Uiso 1 1 calc R . . . .
C29 C 0.5586(6) 0.6172(4) 0.8306(4) 0.0230(16) Uani 1 1 d . . . . .
C30 C 0.5335(5) 0.6580(4) 0.7779(4) 0.0205(15) Uani 1 1 d . . . . .
C31 C 0.7258(6) 0.7348(5) 0.7812(3) 0.0272(18) Uani 1 1 d . . . . .
C32 C 0.7867(7) 0.7073(5) 0.7546(4) 0.0302(19) Uani 1 1 d . . . . .
C33 C 0.8839(7) 0.7260(5) 0.7864(5) 0.033(2) Uani 1 1 d . . . . .
H33 H 0.9247 0.7089 0.7689 0.040 Uiso 1 1 calc R . . . .
C34 C 0.9206(6) 0.7688(6) 0.8427(4) 0.033(2) Uani 1 1 d . . . . .
C35 C 0.8606(6) 0.7945(5) 0.8693(4) 0.0281(18) Uani 1 1 d . . . . .
H35 H 0.8859 0.8236 0.9074 0.034 Uiso 1 1 calc R . . . .
C36 C 0.7629(6) 0.7775(4) 0.8400(4) 0.0245(17) Uani 1 1 d . . . . .
C37 C 0.7517(7) 0.6596(6) 0.6922(5) 0.036(2) Uani 1 1 d . . . . .
H37 H 0.7004 0.6780 0.6638 0.043 Uiso 1 1 calc R . . . .
C38 C 0.7089(7) 0.5800(6) 0.7040(5) 0.043(2) Uani 1 1 d . . . . .
H38A H 0.7589 0.5576 0.7259 0.064 Uiso 1 1 calc GR . . . .
H38B H 0.6740 0.5526 0.6642 0.064 Uiso 1 1 calc GR . . . .
H38C H 0.6673 0.5801 0.7294 0.064 Uiso 1 1 calc GR . . . .
C39 C 0.8254(8) 0.6606(7) 0.6577(6) 0.053(3) Uani 1 1 d . . . . .
H39A H 0.8758 0.6412 0.6837 0.079 Uiso 1 1 calc GR . . . .
H39B H 0.8505 0.7102 0.6493 0.079 Uiso 1 1 calc GR . . . .
H39C H 0.7964 0.6309 0.6183 0.079 Uiso 1 1 calc GR . . . .
C40 C 1.0270(6) 0.7858(5) 0.8758(5) 0.035(2) Uani 1 1 d . . . . .
H40 H 1.0586 0.7952 0.8428 0.042 Uiso 1 1 calc R . . . .
C41 C 1.0550(7) 0.7204(6) 0.9087(5) 0.044(2) Uani 1 1 d . . . . .
H41A H 1.0376 0.6792 0.8781 0.066 Uiso 1 1 calc GR . . . .
H41B H 1.0232 0.7082 0.9403 0.066 Uiso 1 1 calc GR . . . .
H41C H 1.1223 0.7322 0.9285 0.066 Uiso 1 1 calc GR . . . .
C42 C 1.0645(7) 0.8543(6) 0.9230(6) 0.045(3) Uani 1 1 d . . . . .
H42A H 1.0368 0.8462 0.9570 0.068 Uiso 1 1 calc GR . . . .
H42B H 1.0480 0.8960 0.9015 0.068 Uiso 1 1 calc GR . . . .
H42C H 1.1321 0.8634 0.9397 0.068 Uiso 1 1 calc GR . . . .
C43 C 0.7018(6) 0.8057(5) 0.8732(4) 0.0293(18) Uani 1 1 d . . . . .
H43 H 0.6353 0.7823 0.8513 0.035 Uiso 1 1 calc R . . . .
C44 C 0.7167(7) 0.8893(6) 0.8689(5) 0.040(2) Uani 1 1 d . . . . .
H44A H 0.7135 0.9010 0.8261 0.060 Uiso 1 1 calc GR . . . .
H44B H 0.7777 0.9136 0.8969 0.060 Uiso 1 1 calc GR . . . .
H44C H 0.6683 0.9054 0.8810 0.060 Uiso 1 1 calc GR . . . .
C45 C 0.7229(7) 0.7897(6) 0.9433(4) 0.035(2) Uani 1 1 d . . . . .
H45A H 0.7857 0.8167 0.9663 0.053 Uiso 1 1 calc GR . . . .
H45B H 0.7180 0.7381 0.9471 0.053 Uiso 1 1 calc GR . . . .
H45C H 0.6780 0.8045 0.9605 0.053 Uiso 1 1 calc GR . . . .
C46 C 0.5668(6) 0.8020(5) 0.7325(4) 0.0273(17) Uani 1 1 d . . . . .
H46A H 0.5523 0.8091 0.7718 0.033 Uiso 1 1 calc R . . . .
H46B H 0.6207 0.8413 0.7321 0.033 Uiso 1 1 calc R . . . .
C47 C 0.4981(7) 0.8128(5) 0.5949(4) 0.035(2) Uani 1 1 d . . . . .
H47A H 0.4454 0.8188 0.5604 0.052 Uiso 1 1 calc GR . . . .
H47B H 0.5147 0.7681 0.5866 0.052 Uiso 1 1 calc GR . . . .
H47C H 0.5511 0.8538 0.5989 0.052 Uiso 1 1 calc GR . . . .
C48 C 0.4461(7) 0.8953(5) 0.6832(5) 0.033(2) Uani 1 1 d . . . . .
H48A H 0.4407 0.8979 0.7253 0.050 Uiso 1 1 calc GR . . . .
H48B H 0.3886 0.9009 0.6531 0.050 Uiso 1 1 calc GR . . . .
H48C H 0.4981 0.9339 0.6800 0.050 Uiso 1 1 calc GR . . . .
U2 U 0.28724(2) 0.77421(2) 0.19772(2) 0.01890(8) Uani 1 1 d . . . . .
P3 P 0.60340(14) 0.82103(12) 0.23603(9) 0.0228(4) Uani 1 1 d . . . . .
P4 P 0.46604(14) 0.67479(11) 0.17574(10) 0.0228(4) Uani 1 1 d . . . . .
Si5 Si 0.32115(16) 0.68894(13) 0.37031(10) 0.0231(4) Uani 1 1 d . . . . .
Si6 Si 0.12307(17) 0.57026(13) 0.10865(11) 0.0274(5) Uani 1 1 d . . . . .
Si7 Si 0.04175(18) 0.84982(15) 0.12088(11) 0.0325(5) Uani 1 1 d . . . . .
Si8 Si 0.41640(17) 0.93427(13) 0.09527(10) 0.0257(5) Uani 1 1 d . . . . .
O2 O 0.3842(4) 0.7107(3) 0.1695(3) 0.0222(11) Uani 1 1 d . . . . .
N3 N 0.3098(5) 0.8603(4) 0.2769(3) 0.0234(14) Uani 1 1 d . . . . .
H3 H 0.2708 0.8786 0.2898 0.028 Uiso 1 1 calc R . . . .
N4 N 0.4414(5) 0.8372(3) 0.2576(3) 0.0197(13) Uani 1 1 d . . . . .
C49 C 0.2451(6) 0.6818(4) 0.2870(4) 0.0223(16) Uani 1 1 d . . . . .
C50 C 0.2427(6) 0.6328(4) 0.2363(4) 0.0244(16) Uani 1 1 d . . . . .
H50 H 0.2860 0.6043 0.2385 0.029 Uiso 1 1 calc R . . . .
C51 C 0.1641(6) 0.6340(5) 0.1819(4) 0.0276(18) Uani 1 1 d . . . . .
C52 C 0.1158(6) 0.6824(5) 0.1997(4) 0.0259(17) Uani 1 1 d . . . . .
H52 H 0.0614 0.6939 0.1739 0.031 Uiso 1 1 calc R . . . .
C53 C 0.1631(6) 0.7105(5) 0.2630(4) 0.0255(17) Uani 1 1 d . . . . .
H53 H 0.1440 0.7428 0.2857 0.031 Uiso 1 1 calc R . . . .
C54 C 0.2808(7) 0.5993(5) 0.4025(4) 0.037(2) Uani 1 1 d . . . . .
H54A H 0.2152 0.5919 0.4000 0.056 Uiso 1 1 calc GR . . . .
H54B H 0.3178 0.5999 0.4460 0.056 Uiso 1 1 calc GR . . . .
H54C H 0.2887 0.5601 0.3781 0.056 Uiso 1 1 calc GR . . . .
C55 C 0.3054(7) 0.7655(5) 0.4176(4) 0.034(2) Uani 1 1 d . . . . .
H55A H 0.3416 0.8116 0.4093 0.051 Uiso 1 1 calc GR . . . .
H55B H 0.3270 0.7582 0.4621 0.051 Uiso 1 1 calc GR . . . .
H55C H 0.2397 0.7660 0.4059 0.051 Uiso 1 1 calc GR . . . .
C56 C 0.4494(7) 0.7023(6) 0.3760(5) 0.038(2) Uani 1 1 d . . . . .
H56A H 0.4567 0.6640 0.3503 0.056 Uiso 1 1 calc GR . . . .
H56B H 0.4854 0.7005 0.4194 0.056 Uiso 1 1 calc GR . . . .
H56C H 0.4718 0.7492 0.3613 0.056 Uiso 1 1 calc GR . . . .
C57 C -0.0008(7) 0.5751(7) 0.0649(5) 0.047(3) Uani 1 1 d . . . . .
H57A H -0.0010 0.6244 0.0533 0.071 Uiso 1 1 calc GR . . . .
H57B H -0.0406 0.5613 0.0918 0.071 Uiso 1 1 calc GR . . . .
H57C H -0.0242 0.5421 0.0273 0.071 Uiso 1 1 calc GR . . . .
C58 C 0.1266(10) 0.4752(6) 0.1348(5) 0.055(3) Uani 1 1 d . . . . .
H58A H 0.1910 0.4734 0.1550 0.082 Uiso 1 1 calc GR . . . .
H58B H 0.0999 0.4402 0.0985 0.082 Uiso 1 1 calc GR . . . .
H58C H 0.0907 0.4634 0.1643 0.082 Uiso 1 1 calc GR . . . .
C59 C 0.1973(7) 0.5907(5) 0.0533(4) 0.0329(19) Uani 1 1 d . . . . .
H59A H 0.1940 0.6378 0.0370 0.049 Uiso 1 1 calc GR . . . .
H59B H 0.1740 0.5535 0.0188 0.049 Uiso 1 1 calc GR . . . .
H59C H 0.2618 0.5914 0.0759 0.049 Uiso 1 1 calc GR . . . .
C60 C 0.1545(6) 0.8357(5) 0.1137(4) 0.0273(18) Uani 1 1 d . . . . .
C61 C 0.2408(6) 0.8903(5) 0.1287(4) 0.0281(18) Uani 1 1 d . . . . .
H61 H 0.2524 0.9344 0.1524 0.034 Uiso 1 1 calc R . . . .
C62 C 0.3077(6) 0.8693(5) 0.1031(4) 0.0245(16) Uani 1 1 d . . . . .
C63 C 0.2614(6) 0.7995(5) 0.0711(4) 0.0232(16) Uani 1 1 d . . . . .
H63 H 0.2875 0.7720 0.0491 0.028 Uiso 1 1 calc R . . . .
C64 C 0.1699(6) 0.7778(5) 0.0774(4) 0.0251(17) Uani 1 1 d . . . . .
H64 H 0.1264 0.7336 0.0609 0.030 Uiso 1 1 calc R . . . .
C65 C 0.0289(8) 0.9404(7) 0.0879(5) 0.046(3) Uani 1 1 d . . . . .
H65A H 0.0786 0.9793 0.1138 0.069 Uiso 1 1 calc GR . . . .
H65B H -0.0313 0.9482 0.0878 0.069 Uiso 1 1 calc GR . . . .
H65C H 0.0330 0.9401 0.0453 0.069 Uiso 1 1 calc GR . . . .
C66 C 0.0392(7) 0.8543(6) 0.2049(4) 0.036(2) Uani 1 1 d . . . . .
H66A H 0.0995 0.8818 0.2316 0.054 Uiso 1 1 calc GR . . . .
H66B H 0.0260 0.8054 0.2185 0.054 Uiso 1 1 calc GR . . . .
H66C H -0.0092 0.8780 0.2078 0.054 Uiso 1 1 calc GR . . . .
C67 C -0.0577(7) 0.7755(6) 0.0733(5) 0.041(2) Uani 1 1 d . . . . .
H67A H -0.0548 0.7299 0.0926 0.062 Uiso 1 1 calc GR . . . .
H67B H -0.0531 0.7710 0.0310 0.062 Uiso 1 1 calc GR . . . .
H67C H -0.1166 0.7870 0.0715 0.062 Uiso 1 1 calc GR . . . .
C68 C 0.3781(8) 0.9934(5) 0.0301(4) 0.037(2) Uani 1 1 d . . . . .
H68A H 0.3588 0.9654 -0.0100 0.055 Uiso 1 1 calc GR . . . .
H68B H 0.4297 1.0346 0.0314 0.055 Uiso 1 1 calc GR . . . .
H68C H 0.3258 1.0108 0.0352 0.055 Uiso 1 1 calc GR . . . .
C69 C 0.4767(7) 0.9939(5) 0.1701(4) 0.036(2) Uani 1 1 d . . . . .
H69A H 0.4326 1.0175 0.1805 0.054 Uiso 1 1 calc GR . . . .
H69B H 0.5288 1.0306 0.1646 0.054 Uiso 1 1 calc GR . . . .
H69C H 0.4997 0.9644 0.2038 0.054 Uiso 1 1 calc GR . . . .
C70 C 0.4968(6) 0.8834(5) 0.0748(4) 0.0308(19) Uani 1 1 d . . . . .
H70A H 0.5157 0.8518 0.1078 0.046 Uiso 1 1 calc GR . . . .
H70B H 0.5519 0.9178 0.0707 0.046 Uiso 1 1 calc GR . . . .
H70C H 0.4644 0.8543 0.0354 0.046 Uiso 1 1 calc GR . . . .
C71 C 0.4067(6) 0.8733(4) 0.2974(4) 0.0223(16) Uani 1 1 d . . . . .
C72 C 0.4816(6) 0.9123(4) 0.3480(4) 0.0232(16) Uani 1 1 d . . . . .
C73 C 0.4845(6) 0.9554(5) 0.4026(4) 0.0265(17) Uani 1 1 d . . . . .
H73 H 0.4288 0.9599 0.4101 0.032 Uiso 1 1 calc R . . . .
C74 C 0.5703(7) 0.9895(5) 0.4435(4) 0.0298(18) Uani 1 1 d . . . . .
H74 H 0.5728 1.0169 0.4794 0.036 Uiso 1 1 calc R . . . .
C75 C 0.6557(7) 0.9842(5) 0.4325(4) 0.0315(19) Uani 1 1 d . . . . .
H75 H 0.7131 1.0099 0.4604 0.038 Uiso 1 1 calc R . . . .
C76 C 0.6558(6) 0.9418(5) 0.3816(4) 0.0279(18) Uani 1 1 d . . . . .
H76 H 0.7128 0.9391 0.3752 0.033 Uiso 1 1 calc R . . . .
C77 C 0.5688(6) 0.9023(5) 0.3389(4) 0.0243(16) Uani 1 1 d . . . . .
C78 C 0.5411(5) 0.8550(4) 0.2838(4) 0.0203(15) Uani 1 1 d . . . . .
C79 C 0.7307(6) 0.8474(4) 0.2809(4) 0.0223(16) Uani 1 1 d . U . . .
C80 C 0.7887(6) 0.9006(5) 0.2546(4) 0.0248(16) Uani 1 1 d . . . . .
C81 C 0.8852(6) 0.9248(5) 0.2863(4) 0.0258(17) Uani 1 1 d . . . . .
H81 H 0.9224 0.9596 0.2683 0.031 Uiso 1 1 calc R . . . .
C82 C 0.9278(6) 0.8989(5) 0.3434(4) 0.0257(17) Uani 1 1 d . . . . .
C83 C 0.8707(6) 0.8482(5) 0.3704(4) 0.0279(18) Uani 1 1 d . . . . .
H83 H 0.8982 0.8305 0.4089 0.033 Uiso 1 1 calc R . . . .
C84 C 0.7734(6) 0.8231(5) 0.3415(4) 0.0257(17) Uani 1 1 d . . . . .
C85 C 0.7494(6) 0.9331(5) 0.1920(4) 0.0302(19) Uani 1 1 d . . . . .
H85 H 0.6879 0.9002 0.1699 0.036 Uiso 1 1 calc R . . . .
C86 C 0.7322(11) 1.0063(8) 0.2040(6) 0.062(4) Uani 1 1 d . . . . .
H86A H 0.7917 1.0420 0.2190 0.093 Uiso 1 1 calc GR . . . .
H86B H 0.6994 1.0032 0.2354 0.093 Uiso 1 1 calc GR . . . .
H86C H 0.6945 1.0208 0.1653 0.093 Uiso 1 1 calc GR . . . .
C87 C 0.8110(9) 0.9385(8) 0.1481(5) 0.052(3) Uani 1 1 d . . . . .
H87A H 0.8257 0.8920 0.1437 0.078 Uiso 1 1 calc GR . . . .
H87B H 0.8685 0.9756 0.1657 0.078 Uiso 1 1 calc GR . . . .
H87C H 0.7775 0.9513 0.1072 0.078 Uiso 1 1 calc GR . . . .
C88 C 1.0333(6) 0.9247(6) 0.3751(4) 0.032(2) Uani 1 1 d . . . . .
H88 H 1.0600 0.9599 0.3485 0.038 Uiso 1 1 calc R . . . .
C89 C 1.0527(7) 0.9644(6) 0.4403(5) 0.042(2) Uani 1 1 d . . . . .
H89A H 1.0257 1.0064 0.4350 0.063 Uiso 1 1 calc GR . . . .
H89B H 1.1198 0.9803 0.4601 0.063 Uiso 1 1 calc GR . . . .
H89C H 1.0248 0.9314 0.4665 0.063 Uiso 1 1 calc GR . . . .
C90 C 1.0828(7) 0.8625(6) 0.3826(5) 0.040(2) Uani 1 1 d . . . . .
H90A H 1.0622 0.8298 0.4118 0.061 Uiso 1 1 calc GR . . . .
H90B H 1.1500 0.8822 0.3985 0.061 Uiso 1 1 calc GR . . . .
H90C H 1.0676 0.8361 0.3421 0.061 Uiso 1 1 calc GR . . . .
C91 C 0.7194(7) 0.7685(5) 0.3768(4) 0.0300(19) Uani 1 1 d . . . . .
H91 H 0.6516 0.7633 0.3563 0.036 Uiso 1 1 calc R . . . .
C92 C 0.7404(7) 0.7912(6) 0.4468(4) 0.036(2) Uani 1 1 d . . . . .
H92A H 0.8056 0.7936 0.4686 0.054 Uiso 1 1 calc GR . . . .
H92B H 0.7007 0.7558 0.4650 0.054 Uiso 1 1 calc GR . . . .
H92C H 0.7279 0.8387 0.4510 0.054 Uiso 1 1 calc GR . . . .
C93 C 0.7405(7) 0.6922(5) 0.3706(5) 0.038(2) Uani 1 1 d . . . . .
H93A H 0.7323 0.6793 0.3268 0.057 Uiso 1 1 calc GR . . . .
H93B H 0.6979 0.6559 0.3859 0.057 Uiso 1 1 calc GR . . . .
H93C H 0.8046 0.6941 0.3952 0.057 Uiso 1 1 calc GR . . . .
C94 C 0.5703(6) 0.7191(5) 0.2393(4) 0.0244(16) Uani 1 1 d . . . . .
H94A H 0.6229 0.6992 0.2370 0.029 Uiso 1 1 calc R . . . .
H94B H 0.5590 0.7079 0.2796 0.029 Uiso 1 1 calc R . . . .
C95 C 0.4372(6) 0.5800(5) 0.1930(4) 0.0289(18) Uani 1 1 d . . . . .
H95A H 0.4263 0.5771 0.2337 0.043 Uiso 1 1 calc GR . . . .
H95B H 0.4887 0.5584 0.1935 0.043 Uiso 1 1 calc GR . . . .
H95C H 0.3811 0.5540 0.1610 0.043 Uiso 1 1 calc GR . . . .
C96 C 0.4945(6) 0.6766(5) 0.1027(4) 0.0274(17) Uani 1 1 d . . . . .
H96A H 0.5474 0.6552 0.1073 0.041 Uiso 1 1 calc GR . . . .
H96B H 0.5104 0.7266 0.0920 0.041 Uiso 1 1 calc GR . . . .
H96C H 0.4409 0.6490 0.0697 0.041 Uiso 1 1 calc GR . . . .
C97 C 0.7701(8) 0.6010(7) 0.1080(5) 0.048(3) Uani 1 1 d . . . . .
H97 H 0.7538 0.5639 0.0758 0.058 Uiso 1 1 calc R . . . .
C98 C 0.8367(8) 0.5988(6) 0.1652(5) 0.046(3) Uani 1 1 d . . . . .
H98 H 0.8668 0.5603 0.1711 0.056 Uiso 1 1 calc R . . . .
C99 C 0.8596(8) 0.6525(7) 0.2140(5) 0.051(3) Uani 1 1 d . . . . .
H99 H 0.9044 0.6500 0.2525 0.062 Uiso 1 1 calc R . . . .
C100 C 0.8146(8) 0.7107(7) 0.2050(6) 0.050(3) Uani 1 1 d . . . . .
H100 H 0.8285 0.7469 0.2375 0.060 Uiso 1 1 calc R . . . .
C101 C 0.7500(8) 0.7136(8) 0.1476(7) 0.057(3) Uani 1 1 d . . . . .
H101 H 0.7203 0.7524 0.1408 0.069 Uiso 1 1 calc R . . . .
C102 C 0.7287(8) 0.6588(8) 0.0996(6) 0.055(3) Uani 1 1 d . . . . .
H102 H 0.6851 0.6616 0.0608 0.066 Uiso 1 1 calc R . . . .
C103 C 0.2617(9) 0.0407(8) 0.3427(11) 0.082(6) Uani 1 1 d . . . . .
H103 H 0.3065 0.0128 0.3541 0.098 Uiso 1 1 calc R . . . .
C104 C 0.2456(11) 0.0846(9) 0.3903(6) 0.074(5) Uani 1 1 d . . . . .
H104 H 0.2816 0.0871 0.4326 0.088 Uiso 1 1 calc R . . . .
C105 C 0.1774(12) 0.1224(8) 0.3725(7) 0.070(4) Uani 1 1 d . . . . .
H105 H 0.1655 0.1501 0.4028 0.084 Uiso 1 1 calc R . . . .
C106 C 0.1264(11) 0.1198(8) 0.3106(8) 0.071(4) Uani 1 1 d . . . . .
H106 H 0.0789 0.1452 0.2987 0.085 Uiso 1 1 calc R . . . .
C107 C 0.1449(11) 0.0795(9) 0.2652(6) 0.068(4) Uani 1 1 d . . . . .
H107 H 0.1109 0.0795 0.2227 0.082 Uiso 1 1 calc R . . . .
C108 C 0.2107(11) 0.0406(8) 0.2813(8) 0.066(4) Uani 1 1 d . . . . .
H108 H 0.2215 0.0134 0.2500 0.079 Uiso 1 1 calc R . . . .
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 N2 76.0(2) . . ?
O1 U1 C1 89.8(2) . . ?
O1 U1 C2 119.5(2) . . ?
O1 U1 C3 125.0(2) . . ?
O1 U1 C4 96.7(2) . . ?
O1 U1 C5 76.7(2) . . ?
O1 U1 C13 73.9(2) . . ?
O1 U1 C14 97.5(2) . . ?
O1 U1 C15 122.2(2) . . ?
O1 U1 C23 105.4(2) . . ?
N1 U1 O1 135.0(2) . . ?
N1 U1 N2 59.4(2) . . ?
N1 U1 C1 95.4(2) . . ?
N1 U1 C2 76.6(2) . . ?
N1 U1 C3 90.5(2) . . ?
N1 U1 C4 120.3(2) . . ?
N1 U1 C5 123.6(2) . . ?
N1 U1 C13 112.7(2) . . ?
N1 U1 C14 83.1(2) . . ?
N1 U1 C15 77.6(2) . . ?
N1 U1 C23 29.7(2) . . ?
N2 U1 C1 88.8(2) . . ?
N2 U1 C2 98.7(2) . . ?
N2 U1 C3 127.9(2) . . ?
N2 U1 C4 138.1(2) . . ?
N2 U1 C5 111.0(2) . . ?
N2 U1 C13 109.0(2) . . ?
N2 U1 C14 97.9(2) . . ?
N2 U1 C15 117.9(2) . . ?
N2 U1 C23 29.9(2) . . ?
C1 U1 C2 29.9(2) . . ?
C1 U1 C3 50.0(2) . . ?
C1 U1 C13 151.5(2) . . ?
C2 U1 C3 29.7(2) . . ?
C4 U1 C1 49.6(2) . . ?
C4 U1 C2 48.7(2) . . ?
C4 U1 C3 30.1(2) . . ?
C4 U1 C13 108.3(2) . . ?
C4 U1 C14 124.0(2) . . ?
C4 U1 C23 137.8(2) . . ?
C5 U1 C1 29.9(2) . . ?
C5 U1 C2 48.5(2) . . ?
C5 U1 C3 49.3(2) . . ?
C5 U1 C4 29.7(2) . . ?
C5 U1 C13 121.8(2) . . ?
C5 U1 C14 147.8(2) . . ?
C5 U1 C23 123.6(2) . . ?
C13 U1 C2 151.8(2) . . ?
C13 U1 C3 122.2(2) . . ?
C14 U1 C1 171.1(3) . . ?
C14 U1 C2 142.1(2) . . ?
C14 U1 C3 121.1(2) . . ?
C14 U1 C13 29.9(2) . . ?
C14 U1 C23 88.7(2) . . ?
C15 U1 C1 141.2(2) . . ?
C15 U1 C2 113.3(2) . . ?
C15 U1 C3 91.6(2) . . ?
C15 U1 C4 101.1(2) . . ?
C15 U1 C5 130.4(3) . . ?
C15 U1 C13 48.4(2) . . ?
C15 U1 C14 29.9(2) . . ?
C15 U1 C23 96.9(2) . . ?
C23 U1 C1 94.4(2) . . ?
C23 U1 C2 89.1(2) . . ?
C23 U1 C3 112.5(2) . . ?
C23 U1 C13 112.2(2) . . ?
C30 P1 C31 105.9(4) . . ?
C30 P1 C46 103.0(4) . . ?
C46 P1 C31 103.0(4) . . ?
O1 P2 C46 112.1(4) . . ?
O1 P2 C47 110.8(4) . . ?
O1 P2 C48 112.4(4) . . ?
C47 P2 C46 110.0(4) . . ?
C47 P2 C48 107.6(4) . . ?
C48 P2 C46 103.5(4) . . ?
C1 Si1 C6 111.8(4) . . ?
C1 Si1 C7 109.9(4) . . ?
C1 Si1 C8 106.9(4) . . ?
C6 Si1 C8 108.7(4) . . ?
C7 Si1 C6 109.8(4) . . ?
C7 Si1 C8 109.6(4) . . ?
C3 Si2 C10 106.6(4) . . ?
C3 Si2 C11 115.3(4) . . ?
C9 Si2 C3 107.4(4) . . ?
C9 Si2 C10 110.4(4) . . ?
C9 Si2 C11 110.2(4) . . ?
C11 Si2 C10 106.8(5) . . ?
C12 Si3 C17 108.4(4) . . ?
C12 Si3 C18 114.3(4) . . ?
C12 Si3 C19 108.9(4) . . ?
C17 Si3 C18 108.6(5) . . ?
C17 Si3 C19 108.8(5) . . ?
C18 Si3 C19 107.7(5) . . ?
C14 Si4 C20 106.9(4) . . ?
C14 Si4 C22 109.8(4) . . ?
C20 Si4 C22 110.4(4) . . ?
C21 Si4 C14 113.3(4) . . ?
C21 Si4 C20 106.7(4) . . ?
C21 Si4 C22 109.7(5) . . ?
P2 O1 U1 158.2(3) . . ?
U1 N1 H1 132.0 . . ?
C23 N1 U1 96.1(5) . . ?
C23 N1 H1 132.0 . . ?
C23 N2 U1 91.7(5) . . ?
C23 N2 C30 107.1(6) . . ?
C30 N2 U1 159.9(5) . . ?
Si1 C1 U1 127.4(4) . . ?
C2 C1 U1 75.1(5) . . ?
C2 C1 Si1 124.0(6) . . ?
C5 C1 U1 73.9(5) . . ?
C5 C1 Si1 129.0(6) . . ?
C5 C1 C2 105.3(7) . . ?
U1 C2 H2 116.5 . . ?
C1 C2 U1 75.0(5) . . ?
C1 C2 H2 124.7 . . ?
C3 C2 U1 75.6(5) . . ?
C3 C2 C1 110.6(7) . . ?
C3 C2 H2 124.7 . . ?
Si2 C3 U1 129.5(4) . . ?
C2 C3 U1 74.7(5) . . ?
C2 C3 Si2 125.5(6) . . ?
C2 C3 C4 105.6(7) . . ?
C4 C3 U1 73.5(5) . . ?
C4 C3 Si2 126.9(6) . . ?
U1 C4 H4 115.0 . . ?
C3 C4 U1 76.4(5) . . ?
C3 C4 H4 125.7 . . ?
C5 C4 U1 75.0(5) . . ?
C5 C4 C3 108.7(7) . . ?
C5 C4 H4 125.7 . . ?
U1 C5 H5 115.4 . . ?
C1 C5 U1 76.2(5) . . ?
C1 C5 H5 125.1 . . ?
C4 C5 U1 75.3(5) . . ?
C4 C5 C1 109.8(7) . . ?
C4 C5 H5 125.1 . . ?
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 125.1(4) . . ?
C13 C12 U1 73.4(5) . . ?
C13 C12 Si3 126.6(7) . . ?
C16 C12 U1 74.7(5) . . ?
C16 C12 Si3 127.6(6) . . ?
C16 C12 C13 104.9(7) . . ?
U1 C13 H13 116.1 . . ?
C12 C13 U1 76.7(5) . . ?
C12 C13 H13 124.8 . . ?
C14 C13 U1 74.1(5) . . ?
C14 C13 C12 110.3(8) . . ?
C14 C13 H13 124.8 . . ?
Si4 C14 U1 122.2(4) . . ?
C13 C14 U1 76.0(4) . . ?
C13 C14 Si4 126.4(7) . . ?
C15 C14 U1 74.6(5) . . ?
C15 C14 Si4 127.5(6) . . ?
C15 C14 C13 105.3(7) . . ?
U1 C15 H15 113.7 . . ?
C14 C15 U1 75.5(5) . . ?
C14 C15 H15 125.2 . . ?
C16 C15 U1 77.7(5) . . ?
C16 C15 C14 109.6(7) . . ?
C16 C15 H15 125.2 . . ?
U1 C16 H16 117.5 . . ?
C12 C16 U1 76.2(5) . . ?
C12 C16 H16 125.1 . . ?
C15 C16 U1 73.0(5) . . ?
C15 C16 C12 109.8(7) . . ?
C15 C16 H16 125.1 . . ?
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 U1 54.2(4) . . ?
N1 C23 C24 136.7(7) . . ?
N2 C23 U1 58.4(4) . . ?
N2 C23 N1 112.3(7) . . ?
N2 C23 C24 110.9(7) . . ?
C24 C23 U1 167.7(6) . . ?
C23 C24 C25 133.4(8) . . ?
C23 C24 C29 105.9(7) . . ?
C25 C24 C29 120.6(8) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 C24 119.4(8) . . ?
C26 C25 H25 120.3 . . ?
C25 C26 H26 119.5 . . ?
C25 C26 C27 120.9(8) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 119.2 . . ?
C28 C27 C26 121.6(8) . . ?
C28 C27 H27 119.2 . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.5(8) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 C24 117.9(7) . . ?
C30 C29 C24 106.8(7) . . ?
C30 C29 C28 135.3(8) . . ?
N2 C30 P1 116.4(5) . . ?
C29 C30 P1 133.4(6) . . ?
C29 C30 N2 109.1(7) . . ?
C32 C31 P1 114.2(6) . . ?
C32 C31 C36 120.2(8) . . ?
C36 C31 P1 125.5(6) . . ?
C31 C32 C37 123.1(8) . . ?
C33 C32 C31 118.4(8) . . ?
C33 C32 C37 118.4(8) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 C32 121.7(8) . . ?
C34 C33 H33 119.2 . . ?
C33 C34 C35 119.8(8) . . ?
C33 C34 C40 119.2(8) . . ?
C35 C34 C40 121.0(9) . . ?
C34 C35 H35 119.4 . . ?
C34 C35 C36 121.3(8) . . ?
C36 C35 H35 119.4 . . ?
C31 C36 C43 123.4(8) . . ?
C35 C36 C31 118.6(8) . . ?
C35 C36 C43 118.0(8) . . ?
C32 C37 H37 107.3 . . ?
C32 C37 C38 109.4(8) . . ?
C38 C37 H37 107.3 . . ?
C39 C37 C32 115.4(8) . . ?
C39 C37 H37 107.3 . . ?
C39 C37 C38 109.9(9) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C34 C40 H40 107.1 . . ?
C34 C40 C42 114.1(8) . . ?
C41 C40 C34 111.1(8) . . ?
C41 C40 H40 107.1 . . ?
C41 C40 C42 109.9(8) . . ?
C42 C40 H40 107.1 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C36 C43 H43 108.5 . . ?
C36 C43 C44 109.6(7) . . ?
C36 C43 C45 113.4(7) . . ?
C44 C43 H43 108.5 . . ?
C45 C43 H43 108.5 . . ?
C45 C43 C44 108.3(8) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
P1 C46 H46A 108.9 . . ?
P1 C46 H46B 108.9 . . ?
P2 C46 P1 113.4(4) . . ?
P2 C46 H46A 108.9 . . ?
P2 C46 H46B 108.9 . . ?
H46A C46 H46B 107.7 . . ?
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 . . ?
P2 C48 H48A 109.5 . . ?
P2 C48 H48B 109.5 . . ?
P2 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O2 U2 N4 75.8(2) . . ?
O2 U2 C49 96.0(2) . . ?
O2 U2 C50 73.2(2) . . ?
O2 U2 C52 112.4(2) . . ?
O2 U2 C53 121.5(2) . . ?
O2 U2 C60 125.3(2) . . ?
O2 U2 C61 119.0(2) . . ?
O2 U2 C63 76.9(2) . . ?
O2 U2 C64 96.9(2) . . ?
O2 U2 C71 104.8(2) . . ?
N3 U2 O2 134.0(2) . . ?
N3 U2 N4 59.5(2) . . ?
N3 U2 C49 81.4(2) . . ?
N3 U2 C50 111.3(2) . . ?
N3 U2 C52 100.6(2) . . ?
N3 U2 C53 75.6(3) . . ?
N3 U2 C60 91.9(2) . . ?
N3 U2 C61 79.0(2) . . ?
N3 U2 C63 125.7(2) . . ?
N3 U2 C64 122.0(2) . . ?
N3 U2 C71 29.5(2) . . ?
N4 U2 C49 98.3(2) . . ?
N4 U2 C50 110.5(2) . . ?
N4 U2 C52 146.5(2) . . ?
N4 U2 C53 117.8(2) . . ?
N4 U2 C60 126.0(2) . . ?
N4 U2 C61 96.9(2) . . ?
N4 U2 C63 109.2(2) . . ?
N4 U2 C64 136.1(2) . . ?
N4 U2 C71 30.1(2) . . ?
C49 U2 C50 30.0(2) . . ?
C49 U2 C52 49.6(2) . . ?
C49 U2 C53 30.2(2) . . ?
C49 U2 C60 123.3(2) . . ?
C49 U2 C61 144.4(2) . . ?
C49 U2 C63 148.5(2) . . ?
C49 U2 C64 125.6(2) . . ?
C49 U2 C71 87.6(2) . . ?
C50 U2 C52 48.2(2) . . ?
C50 U2 C60 122.8(3) . . ?
C53 U2 C50 48.4(3) . . ?
C53 U2 C52 29.4(2) . . ?
C53 U2 C60 93.5(2) . . ?
C53 U2 C61 115.2(2) . . ?
C53 U2 C63 132.2(2) . . ?
C53 U2 C71 95.5(2) . . ?
C60 U2 C52 77.3(3) . . ?
C61 U2 C50 152.4(3) . . ?
C61 U2 C52 105.7(3) . . ?
C61 U2 C60 29.6(3) . . ?
C61 U2 C71 89.6(3) . . ?
C63 U2 C50 121.4(2) . . ?
C63 U2 C52 104.3(2) . . ?
C63 U2 C60 49.4(2) . . ?
C63 U2 C61 48.1(2) . . ?
C63 U2 C71 123.9(2) . . ?
C64 U2 C50 108.4(3) . . ?
C64 U2 C52 76.7(2) . . ?
C64 U2 C53 103.1(2) . . ?
C64 U2 C60 30.3(2) . . ?
C64 U2 C61 48.5(3) . . ?
C64 U2 C63 29.5(2) . . ?
C64 U2 C71 138.1(2) . . ?
C71 U2 C50 112.0(2) . . ?
C71 U2 C52 124.3(2) . . ?
C71 U2 C60 112.5(2) . . ?
C78 P3 C79 107.0(4) . . ?
C78 P3 C94 104.2(4) . . ?
C79 P3 C94 103.9(4) . . ?
O2 P4 C94 112.4(4) . . ?
O2 P4 C95 112.0(4) . . ?
O2 P4 C96 109.7(4) . . ?
C95 P4 C94 106.0(4) . . ?
C96 P4 C94 109.4(4) . . ?
C96 P4 C95 107.1(4) . . ?
C49 Si5 C54 105.7(4) . . ?
C49 Si5 C55 110.8(4) . . ?
C49 Si5 C56 112.2(4) . . ?
C54 Si5 C55 109.6(5) . . ?
C54 Si5 C56 108.6(5) . . ?
C55 Si5 C56 109.8(5) . . ?
C51 Si6 C57 107.6(4) . . ?
C51 Si6 C58 107.3(5) . . ?
C51 Si6 C59 115.1(4) . . ?
C57 Si6 C58 111.1(6) . . ?
C57 Si6 C59 108.6(5) . . ?
C59 Si6 C58 107.2(5) . . ?
C60 Si7 C65 106.8(4) . . ?
C60 Si7 C66 112.9(4) . . ?
C60 Si7 C67 109.6(4) . . ?
C66 Si7 C65 108.1(5) . . ?
C67 Si7 C65 109.4(5) . . ?
C67 Si7 C66 110.0(5) . . ?
C68 Si8 C62 107.4(4) . . ?
C68 Si8 C70 109.0(4) . . ?
C69 Si8 C62 109.5(4) . . ?
C69 Si8 C68 108.4(4) . . ?
C69 Si8 C70 111.4(5) . . ?
C70 Si8 C62 110.9(4) . . ?
P4 O2 U2 159.7(3) . . ?
U2 N3 H3 132.0 . . ?
C71 N3 U2 96.0(5) . . ?
C71 N3 H3 132.0 . . ?
C71 N4 U2 91.8(5) . . ?
C71 N4 C78 106.5(6) . . ?
C78 N4 U2 160.5(5) . . ?
Si5 C49 U2 123.7(4) . . ?
C50 C49 U2 76.4(4) . . ?
C50 C49 Si5 126.4(6) . . ?
C50 C49 C53 104.8(7) . . ?
C53 C49 U2 75.5(4) . . ?
C53 C49 Si5 127.3(6) . . ?
U2 C50 H50 117.1 . . ?
C49 C50 U2 73.6(4) . . ?
C49 C50 H50 124.9 . . ?
C49 C50 C51 110.2(7) . . ?
C51 C50 U2 76.2(5) . . ?
C51 C50 H50 124.9 . . ?
Si6 C51 U2 125.2(4) . . ?
C50 C51 U2 74.1(5) . . ?
C50 C51 Si6 125.5(7) . . ?
C52 C51 U2 74.6(5) . . ?
C52 C51 Si6 127.5(7) . . ?
C52 C51 C50 106.1(7) . . ?
U2 C52 H52 116.1 . . ?
C51 C52 U2 76.2(5) . . ?
C51 C52 H52 125.4 . . ?
C53 C52 U2 74.2(5) . . ?
C53 C52 C51 109.1(7) . . ?
C53 C52 H52 125.4 . . ?
U2 C53 H53 116.0 . . ?
C49 C53 U2 74.3(4) . . ?
C49 C53 H53 125.2 . . ?
C52 C53 U2 76.4(5) . . ?
C52 C53 C49 109.6(7) . . ?
C52 C53 H53 125.2 . . ?
Si5 C54 H54A 109.5 . . ?
Si5 C54 H54B 109.5 . . ?
Si5 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si5 C55 H55A 109.5 . . ?
Si5 C55 H55B 109.5 . . ?
Si5 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si5 C56 H56A 109.5 . . ?
Si5 C56 H56B 109.5 . . ?
Si5 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si6 C57 H57A 109.5 . . ?
Si6 C57 H57B 109.5 . . ?
Si6 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Si6 C58 H58A 109.5 . . ?
Si6 C58 H58B 109.5 . . ?
Si6 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si6 C59 H59A 109.5 . . ?
Si6 C59 H59B 109.5 . . ?
Si6 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Si7 C60 U2 128.9(4) . . ?
C61 C60 U2 74.5(5) . . ?
C61 C60 Si7 125.0(7) . . ?
C61 C60 C64 104.4(7) . . ?
C64 C60 U2 73.5(5) . . ?
C64 C60 Si7 128.7(7) . . ?
U2 C61 H61 115.5 . . ?
C60 C61 U2 75.9(5) . . ?
C60 C61 H61 124.2 . . ?
C60 C61 C62 111.7(8) . . ?
C62 C61 U2 76.0(5) . . ?
C62 C61 H61 124.2 . . ?
Si8 C62 U2 129.4(4) . . ?
C61 C62 U2 74.3(5) . . ?
C61 C62 Si8 124.1(7) . . ?
C63 C62 U2 74.4(5) . . ?
C63 C62 Si8 128.4(6) . . ?
C63 C62 C61 105.4(7) . . ?
U2 C63 H63 116.0 . . ?
C62 C63 U2 76.2(4) . . ?
C62 C63 H63 125.1 . . ?
C64 C63 U2 74.5(4) . . ?
C64 C63 C62 109.8(7) . . ?
C64 C63 H63 125.1 . . ?
U2 C64 H64 114.4 . . ?
C60 C64 U2 76.2(5) . . ?
C60 C64 H64 125.6 . . ?
C63 C64 U2 75.9(5) . . ?
C63 C64 C60 108.9(8) . . ?
C63 C64 H64 125.6 . . ?
Si7 C65 H65A 109.5 . . ?
Si7 C65 H65B 109.5 . . ?
Si7 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
Si7 C66 H66A 109.5 . . ?
Si7 C66 H66B 109.5 . . ?
Si7 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
Si7 C67 H67A 109.5 . . ?
Si7 C67 H67B 109.5 . . ?
Si7 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
Si8 C68 H68A 109.5 . . ?
Si8 C68 H68B 109.5 . . ?
Si8 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
Si8 C69 H69A 109.5 . . ?
Si8 C69 H69B 109.5 . . ?
Si8 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
Si8 C70 H70A 109.5 . . ?
Si8 C70 H70B 109.5 . . ?
Si8 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N3 C71 U2 54.6(4) . . ?
N3 C71 N4 112.3(7) . . ?
N3 C71 C72 137.8(7) . . ?
N4 C71 U2 58.1(4) . . ?
N4 C71 C72 110.0(7) . . ?
C72 C71 U2 166.3(6) . . ?
C71 C72 C73 132.4(8) . . ?
C71 C72 C77 107.6(7) . . ?
C73 C72 C77 120.0(7) . . ?
C72 C73 H73 120.6 . . ?
C74 C73 C72 118.8(8) . . ?
C74 C73 H73 120.6 . . ?
C73 C74 H74 119.3 . . ?
C73 C74 C75 121.4(8) . . ?
C75 C74 H74 119.3 . . ?
C74 C75 H75 119.3 . . ?
C76 C75 C74 121.5(8) . . ?
C76 C75 H75 119.3 . . ?
C75 C76 H76 120.2 . . ?
C75 C76 C77 119.7(8) . . ?
C77 C76 H76 120.2 . . ?
C76 C77 C72 118.3(7) . . ?
C78 C77 C72 105.6(7) . . ?
C78 C77 C76 135.9(8) . . ?
N4 C78 P3 114.7(5) . . ?
C77 C78 P3 134.6(6) . . ?
C77 C78 N4 110.3(7) . . ?
C80 C79 P3 116.1(6) . . ?
C80 C79 C84 117.9(7) . . ?
C84 C79 P3 125.8(6) . . ?
C79 C80 C85 122.2(7) . . ?
C81 C80 C79 119.8(7) . . ?
C81 C80 C85 118.0(7) . . ?
C80 C81 H81 118.7 . . ?
C82 C81 C80 122.5(8) . . ?
C82 C81 H81 118.7 . . ?
C81 C82 C83 117.9(8) . . ?
C81 C82 C88 120.9(8) . . ?
C83 C82 C88 121.2(8) . . ?
C82 C83 H83 119.0 . . ?
C82 C83 C84 122.0(8) . . ?
C84 C83 H83 119.0 . . ?
C79 C84 C91 123.9(8) . . ?
C83 C84 C79 119.6(8) . . ?
C83 C84 C91 116.4(8) . . ?
C80 C85 H85 107.3 . . ?
C86 C85 C80 110.5(8) . . ?
C86 C85 H85 107.3 . . ?
C86 C85 C87 110.5(10) . . ?
C87 C85 C80 113.7(8) . . ?
C87 C85 H85 107.3 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C82 C88 H88 108.1 . . ?
C82 C88 C89 110.1(7) . . ?
C89 C88 H88 108.1 . . ?
C90 C88 C82 112.6(8) . . ?
C90 C88 H88 108.1 . . ?
C90 C88 C89 109.7(8) . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C88 C90 H90A 109.5 . . ?
C88 C90 H90B 109.5 . . ?
C88 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C84 C91 H91 107.8 . . ?
C84 C91 C92 114.5(8) . . ?
C84 C91 C93 109.6(7) . . ?
C92 C91 H91 107.8 . . ?
C92 C91 C93 109.1(8) . . ?
C93 C91 H91 107.8 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
P3 C94 H94A 109.0 . . ?
P3 C94 H94B 109.0 . . ?
P4 C94 P3 112.9(4) . . ?
P4 C94 H94A 109.0 . . ?
P4 C94 H94B 109.0 . . ?
H94A C94 H94B 107.8 . . ?
P4 C95 H95A 109.5 . . ?
P4 C95 H95B 109.5 . . ?
P4 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
P4 C96 H96A 109.5 . . ?
P4 C96 H96B 109.5 . . ?
P4 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C98 C97 H97 120.8 . . ?
C102 C97 H97 120.8 . . ?
C102 C97 C98 118.4(12) . . ?
C97 C98 H98 119.3 . . ?
C97 C98 C99 121.4(11) . . ?
C99 C98 H98 119.3 . . ?
C98 C99 H99 120.4 . . ?
C98 C99 C100 119.2(11) . . ?
C100 C99 H99 120.4 . . ?
C99 C100 H100 120.4 . . ?
C101 C100 C99 119.2(12) . . ?
C101 C100 H100 120.4 . . ?
C100 C101 H101 120.0 . . ?
C100 C101 C102 119.9(12) . . ?
C102 C101 H101 120.0 . . ?
C97 C102 C101 121.7(12) . . ?
C97 C102 H102 119.1 . . ?
C101 C102 H102 119.1 . . ?
C104 C103 H103 120.5 . . ?
C108 C103 H103 120.5 . . ?
C108 C103 C104 119.0(13) . . ?
C103 C104 H104 120.5 . . ?
C105 C104 C103 119.0(13) . . ?
C105 C104 H104 120.5 . . ?
C104 C105 H105 119.9 . . ?
C104 C105 C106 120.3(14) . . ?
C106 C105 H105 119.9 . . ?
C105 C106 H106 120.0 . . ?
C105 C106 C107 120.0(14) . . ?
C107 C106 H106 120.0 . . ?
C106 C107 H107 119.4 . . ?
C108 C107 C106 121.2(14) . . ?
C108 C107 H107 119.4 . . ?
C103 C108 H108 119.8 . . ?
C107 C108 C103 120.4(14) . . ?
C107 C108 H108 119.8 . . ?
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 2.336(5) . ?
U1 N1 2.267(6) . ?
U1 N2 2.369(7) . ?
U1 C1 2.780(8) . ?
U1 C2 2.783(9) . ?
U1 C3 2.793(8) . ?
U1 C4 2.755(8) . ?
U1 C5 2.751(8) . ?
U1 C13 2.781(8) . ?
U1 C14 2.757(8) . ?
U1 C15 2.746(8) . ?
U1 C23 2.779(8) . ?
P1 C30 1.804(8) . ?
P1 C31 1.864(8) . ?
P1 C46 1.859(9) . ?
P2 O1 1.511(6) . ?
P2 C46 1.805(9) . ?
P2 C47 1.777(9) . ?
P2 C48 1.783(10) . ?
Si1 C1 1.858(9) . ?
Si1 C6 1.865(10) . ?
Si1 C7 1.859(9) . ?
Si1 C8 1.887(9) . ?
Si2 C3 1.868(8) . ?
Si2 C9 1.858(10) . ?
Si2 C10 1.885(10) . ?
Si2 C11 1.873(9) . ?
Si3 C12 1.861(9) . ?
Si3 C17 1.864(11) . ?
Si3 C18 1.876(9) . ?
Si3 C19 1.882(10) . ?
Si4 C14 1.867(8) . ?
Si4 C20 1.870(10) . ?
Si4 C21 1.860(10) . ?
Si4 C22 1.875(10) . ?
N1 H1 0.8600 . ?
N1 C23 1.385(10) . ?
N2 C23 1.384(10) . ?
N2 C30 1.412(10) . ?
C1 C2 1.435(11) . ?
C1 C5 1.426(12) . ?
C2 H2 0.9300 . ?
C2 C3 1.428(12) . ?
C3 C4 1.440(12) . ?
C4 H4 0.9300 . ?
C4 C5 1.409(12) . ?
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 1.443(11) . ?
C12 C16 1.417(12) . ?
C13 H13 0.9300 . ?
C13 C14 1.430(11) . ?
C14 C15 1.417(12) . ?
C15 H15 0.9300 . ?
C15 C16 1.402(12) . ?
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 1.393(12) . ?
C24 C25 1.421(11) . ?
C24 C29 1.460(11) . ?
C25 H25 0.9300 . ?
C25 C26 1.363(13) . ?
C26 H26 0.9300 . ?
C26 C27 1.431(13) . ?
C27 H27 0.9300 . ?
C27 C28 1.379(12) . ?
C28 H28 0.9300 . ?
C28 C29 1.431(12) . ?
C29 C30 1.400(11) . ?
C31 C32 1.415(12) . ?
C31 C36 1.416(11) . ?
C32 C33 1.399(13) . ?
C32 C37 1.526(12) . ?
C33 H33 0.9300 . ?
C33 C34 1.374(14) . ?
C34 C35 1.387(13) . ?
C34 C40 1.525(12) . ?
C35 H35 0.9300 . ?
C35 C36 1.397(12) . ?
C36 C43 1.515(11) . ?
C37 H37 0.9800 . ?
C37 C38 1.539(15) . ?
C37 C39 1.525(13) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40 0.9800 . ?
C40 C41 1.507(14) . ?
C40 C42 1.539(14) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43 0.9800 . ?
C43 C44 1.537(14) . ?
C43 C45 1.531(12) . ?
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 0.9700 . ?
C46 H46B 0.9700 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
U2 O2 2.307(5) . ?
U2 N3 2.272(7) . ?
U2 N4 2.356(7) . ?
U2 C49 2.743(7) . ?
U2 C50 2.779(8) . ?
U2 C52 2.786(8) . ?
U2 C53 2.759(8) . ?
U2 C60 2.783(8) . ?
U2 C61 2.765(9) . ?
U2 C63 2.765(8) . ?
U2 C64 2.747(8) . ?
U2 C71 2.774(8) . ?
P3 C78 1.808(8) . ?
P3 C79 1.849(8) . ?
P3 C94 1.866(9) . ?
P4 O2 1.519(6) . ?
P4 C94 1.807(8) . ?
P4 C95 1.797(9) . ?
P4 C96 1.784(8) . ?
Si5 C49 1.852(8) . ?
Si5 C54 1.867(9) . ?
Si5 C55 1.872(9) . ?
Si5 C56 1.875(10) . ?
Si6 C51 1.868(8) . ?
Si6 C57 1.874(10) . ?
Si6 C58 1.881(11) . ?
Si6 C59 1.875(9) . ?
Si7 C60 1.845(9) . ?
Si7 C65 1.878(11) . ?
Si7 C66 1.869(9) . ?
Si7 C67 1.852(11) . ?
Si8 C62 1.867(9) . ?
Si8 C68 1.859(9) . ?
Si8 C69 1.859(9) . ?
Si8 C70 1.862(9) . ?
N3 H3 0.8600 . ?
N3 C71 1.373(11) . ?
N4 C71 1.392(10) . ?
N4 C78 1.415(10) . ?
C49 C50 1.432(11) . ?
C49 C53 1.432(11) . ?
C50 H50 0.9300 . ?
C50 C51 1.433(12) . ?
C51 C52 1.411(12) . ?
C52 H52 0.9300 . ?
C52 C53 1.408(11) . ?
C53 H53 0.9300 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 C61 1.416(13) . ?
C60 C64 1.447(11) . ?
C61 H61 0.9300 . ?
C61 C62 1.424(11) . ?
C62 C63 1.409(12) . ?
C63 H63 0.9300 . ?
C63 C64 1.405(12) . ?
C64 H64 0.9300 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 C72 1.398(11) . ?
C72 C73 1.435(11) . ?
C72 C77 1.449(12) . ?
C73 H73 0.9300 . ?
C73 C74 1.362(12) . ?
C74 H74 0.9300 . ?
C74 C75 1.414(13) . ?
C75 H75 0.9300 . ?
C75 C76 1.376(13) . ?
C76 H76 0.9300 . ?
C76 C77 1.417(12) . ?
C77 C78 1.404(11) . ?
C79 C80 1.415(11) . ?
C79 C84 1.433(11) . ?
C80 C81 1.395(12) . ?
C80 C85 1.526(11) . ?
C81 H81 0.9300 . ?
C81 C82 1.385(12) . ?
C82 C83 1.391(12) . ?
C82 C88 1.512(11) . ?
C83 H83 0.9300 . ?
C83 C84 1.395(12) . ?
C84 C91 1.522(11) . ?
C85 H85 0.9800 . ?
C85 C86 1.491(15) . ?
C85 C87 1.521(13) . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 0.9600 . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C88 H88 0.9800 . ?
C88 C89 1.536(13) . ?
C88 C90 1.511(14) . ?
C89 H89A 0.9600 . ?
C89 H89B 0.9600 . ?
C89 H89C 0.9600 . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C91 H91 0.9800 . ?
C91 C92 1.523(12) . ?
C91 C93 1.550(14) . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
C97 H97 0.9300 . ?
C97 C98 1.378(16) . ?
C97 C102 1.359(18) . ?
C98 H98 0.9300 . ?
C98 C99 1.382(17) . ?
C99 H99 0.9300 . ?
C99 C100 1.401(18) . ?
C100 H100 0.9300 . ?
C100 C101 1.369(17) . ?
C101 H101 0.9300 . ?
C101 C102 1.388(19) . ?
C102 H102 0.9300 . ?
C103 H103 0.9300 . ?
C103 C104 1.44(2) . ?
C103 C108 1.35(2) . ?
C104 H104 0.9300 . ?
C104 C105 1.35(2) . ?
C105 H105 0.9300 . ?
C105 C106 1.35(2) . ?
C106 H106 0.9300 . ?
C106 C107 1.38(2) . ?
C107 H107 0.9300 . ?
C107 C108 1.34(2) . ?
C108 H108 0.9300 . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.767(2)
2 0.233(2)
