#------------------------------------------------------------------------------
#$Date: 2023-08-30 01:52:39 +0300 (Wed, 30 Aug 2023) $
#$Revision: 285897 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/38/7713809.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_7713809
loop_
_publ_author_name
'Li, Tongyu'
'Wang, Dongwei'
'Heng, Yi'
'Hou, Guohua'
'Zi, Guofu'
'Walter, Marc D.'
_publ_section_title
;
 Reactivity of a Lewis base supported uranium terminal imido metallocene
 towards small molecules
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02165C
_journal_year                    2023
_chemical_formula_moiety         'C35 H65 I N Si6 U'
_chemical_formula_sum            'C35 H65 I N Si6 U'
_chemical_formula_weight         1033.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-12-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-06-29 deposited with the CCDC.	2023-08-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.701(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2421(3)
_cell_length_b                   17.3258(3)
_cell_length_c                   24.2585(6)
_cell_measurement_reflns_used    6718
_cell_measurement_temperature    99.97(19)
_cell_measurement_theta_max      27.3260
_cell_measurement_theta_min      3.4770
_cell_volume                     4609.41(19)
_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)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.97(19)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6254
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.866
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     28.00  72.25   0.75    1.62    --   12.53   0.00 120.00   59
  2  ω    -52.00 -16.00   0.75    1.62    --   12.53   0.00 120.00   48
  3  ω    -42.00  -6.00   0.75    3.00    --  -11.04 -77.00 -90.00   48
  4  ω     -7.00  84.50   0.75    3.00    --   12.53  57.00 150.00  122
  5  ω     29.00  58.25   0.75    3.00    --   12.53-165.00 -26.00   39
  6  ω     74.00 100.25   0.75    3.00    --   12.53 178.00  30.00   35
  7  ω    -15.00  12.00   0.75    3.00    --  -11.04 -99.00-180.00   36
  8  ω      3.00  37.50   0.75    3.00    --   12.53  57.00  60.00   46
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0082542000
_diffrn_orient_matrix_UB_12      0.0118954000
_diffrn_orient_matrix_UB_13      0.0285655000
_diffrn_orient_matrix_UB_21      -0.0511581000
_diffrn_orient_matrix_UB_22      0.0248355000
_diffrn_orient_matrix_UB_23      -0.0075367000
_diffrn_orient_matrix_UB_31      -0.0386863000
_diffrn_orient_matrix_UB_32      -0.0303013000
_diffrn_orient_matrix_UB_33      0.0050498000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0944
_diffrn_reflns_av_unetI/netI     0.1271
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.866
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            39104
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.866
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.867
_diffrn_reflns_theta_min         3.229
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.370
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65974
_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    1.489
_exptl_crystal_description       block
_exptl_crystal_F_000             2044
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.853
_refine_diff_density_min         -1.105
_refine_diff_density_rms         0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         11494
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0538
_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)+(0.0127P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0951
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7220
_reflns_number_total             11494
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02165c2.cif
_cod_data_source_block           compound14
_cod_original_cell_volume        4609.43(19)
_cod_database_code               7713809
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C1H1N1U1I1Si1
_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   0.560
_shelx_estimated_absorpt_t_min   0.475
_diffrn_oxdiff_digest_frames
;
0137c7d91497a6d38afb4fb688c36d17e500459ffa9
;
_diffrn_oxdiff_digest_hkl
;
015d841b27f02e89dc3a8e8b6e897e0cc9df7b
;
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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. Uiso/Uaniso restraints and constraints
Uanis(C7) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C35)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C29) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C7)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C31) = Uanis(C29)
Uanis(C32) = Uanis(C31) = Uanis(C33) = Uanis(C30) = Uanis(C34) = Uanis(C29)
Uanis(C29) = Uanis(C30) = Uanis(C31) = Uanis(C32) = Uanis(C33) = Uanis(C34)
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C17(H17), C19(H19), C30(H30), C31(H31), C33(H33), C34(H34)
3.b 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), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C35(H35A,H35B,H35C)
;
_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 1.598
_oxdiff_exptl_absorpt_empirical_full_min 0.798
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.43694(2) 0.24868(2) 0.62756(2) 0.01276(7) Uani 1 1 d . . . . .
I1 I 0.24052(4) 0.30405(2) 0.68250(2) 0.02167(11) Uani 1 1 d . . . . .
Si1 Si 0.40557(17) 0.04305(9) 0.70064(9) 0.0217(5) Uani 1 1 d . . . . .
Si2 Si 0.49455(19) 0.21598(10) 0.80794(8) 0.0257(5) Uani 1 1 d . . . . .
Si3 Si 0.83544(17) 0.20687(11) 0.67277(9) 0.0266(5) Uani 1 1 d . . . . .
Si4 Si 0.54356(19) 0.47439(10) 0.64314(9) 0.0256(5) Uani 1 1 d . . . . .
Si5 Si 0.22030(17) 0.43476(10) 0.54279(8) 0.0200(4) Uani 1 1 d . . . . .
Si6 Si 0.56052(19) 0.22324(10) 0.48178(8) 0.0242(5) Uani 1 1 d . . . . .
N1 N 0.3368(6) 0.1637(4) 0.5784(3) 0.0494(19) Uani 1 1 d . U . . .
C1 C 0.5085(5) 0.1293(3) 0.7011(3) 0.0140(14) Uani 1 1 d . . . . .
C2 C 0.5286(5) 0.1964(3) 0.7369(3) 0.0160(14) Uani 1 1 d . . . . .
C3 C 0.6242(6) 0.2382(3) 0.7213(3) 0.0173(15) Uani 1 1 d . . . . .
H3 H 0.6527 0.2856 0.7368 0.021 Uiso 1 1 calc R . . . .
C4 C 0.6721(5) 0.1987(3) 0.6790(3) 0.0155(14) Uani 1 1 d . . . . .
C5 C 0.5963(6) 0.1329(3) 0.6671(3) 0.0144(14) Uani 1 1 d . . . . .
H5 H 0.6033 0.0961 0.6401 0.017 Uiso 1 1 calc R . . . .
C6 C 0.4570(7) -0.0119(4) 0.7680(3) 0.039(2) Uani 1 1 d . . . . .
H6A H 0.5376 -0.0317 0.7700 0.058 Uiso 1 1 calc GR . . . .
H6B H 0.4020 -0.0539 0.7691 0.058 Uiso 1 1 calc GR . . . .
H6C H 0.4578 0.0218 0.7995 0.058 Uiso 1 1 calc GR . . . .
C7 C 0.2417(6) 0.0694(4) 0.6914(3) 0.0271(17) Uani 1 1 d . U . . .
H7A H 0.2333 0.1082 0.7186 0.041 Uiso 1 1 calc GR . . . .
H7B H 0.1957 0.0245 0.6970 0.041 Uiso 1 1 calc GR . . . .
H7C H 0.2117 0.0892 0.6540 0.041 Uiso 1 1 calc GR . . . .
C8 C 0.4248(7) -0.0224(4) 0.6420(3) 0.042(2) Uani 1 1 d . . . . .
H8A H 0.3925 0.0021 0.6063 0.063 Uiso 1 1 calc GR . . . .
H8B H 0.3819 -0.0698 0.6442 0.063 Uiso 1 1 calc GR . . . .
H8C H 0.5099 -0.0331 0.6453 0.063 Uiso 1 1 calc GR . . . .
C9 C 0.3444(7) 0.1856(4) 0.8206(3) 0.037(2) Uani 1 1 d . . . . .
H9A H 0.2812 0.2170 0.7984 0.055 Uiso 1 1 calc GR . . . .
H9B H 0.3443 0.1916 0.8599 0.055 Uiso 1 1 calc GR . . . .
H9C H 0.3299 0.1325 0.8100 0.055 Uiso 1 1 calc GR . . . .
C10 C 0.6170(7) 0.1621(4) 0.8579(3) 0.039(2) Uani 1 1 d . . . . .
H10A H 0.6077 0.1078 0.8504 0.058 Uiso 1 1 calc GR . . . .
H10B H 0.6107 0.1722 0.8960 0.058 Uiso 1 1 calc GR . . . .
H10C H 0.6953 0.1786 0.8528 0.058 Uiso 1 1 calc GR . . . .
C11 C 0.5156(8) 0.3212(4) 0.8250(3) 0.045(2) Uani 1 1 d . . . . .
H11A H 0.5923 0.3381 0.8182 0.067 Uiso 1 1 calc GR . . . .
H11B H 0.5145 0.3294 0.8641 0.067 Uiso 1 1 calc GR . . . .
H11C H 0.4507 0.3501 0.8016 0.067 Uiso 1 1 calc GR . . . .
C12 C 0.8844(6) 0.1087(4) 0.6555(3) 0.040(2) Uani 1 1 d . . . . .
H12A H 0.8630 0.0718 0.6812 0.059 Uiso 1 1 calc GR . . . .
H12B H 0.9711 0.1082 0.6589 0.059 Uiso 1 1 calc GR . . . .
H12C H 0.8443 0.0955 0.6175 0.059 Uiso 1 1 calc GR . . . .
C13 C 0.9239(7) 0.2356(5) 0.7438(3) 0.048(2) Uani 1 1 d . . . . .
H13A H 0.9040 0.2878 0.7516 0.072 Uiso 1 1 calc GR . . . .
H13B H 1.0096 0.2320 0.7448 0.072 Uiso 1 1 calc GR . . . .
H13C H 0.9040 0.2019 0.7719 0.072 Uiso 1 1 calc GR . . . .
C14 C 0.8738(6) 0.2757(4) 0.6211(3) 0.043(2) Uani 1 1 d . . . . .
H14A H 0.8307 0.2618 0.5838 0.064 Uiso 1 1 calc GR . . . .
H14B H 0.9600 0.2742 0.6230 0.064 Uiso 1 1 calc GR . . . .
H14C H 0.8507 0.3269 0.6298 0.064 Uiso 1 1 calc GR . . . .
C15 C 0.4866(5) 0.3934(3) 0.5930(3) 0.0151(14) Uani 1 1 d . . . . .
C16 C 0.3665(6) 0.3765(3) 0.5594(3) 0.0198(16) Uani 1 1 d . . . . .
C17 C 0.3789(6) 0.3153(3) 0.5230(3) 0.0158(14) Uani 1 1 d . . . . .
H17 H 0.3144 0.2933 0.4971 0.019 Uiso 1 1 calc R . . . .
C18 C 0.5033(6) 0.2910(3) 0.5307(3) 0.0159(14) Uani 1 1 d . . . . .
C19 C 0.5675(6) 0.3413(3) 0.5742(3) 0.0181(15) Uani 1 1 d . . . . .
H19 H 0.6514 0.3400 0.5884 0.022 Uiso 1 1 calc R . . . .
C20 C 0.7095(6) 0.4603(4) 0.6726(3) 0.034(2) Uani 1 1 d . . . . .
H20A H 0.7229 0.4103 0.6899 0.052 Uiso 1 1 calc GR . . . .
H20B H 0.7385 0.4994 0.7003 0.052 Uiso 1 1 calc GR . . . .
H20C H 0.7528 0.4640 0.6427 0.052 Uiso 1 1 calc GR . . . .
C21 C 0.4690(7) 0.4808(4) 0.7042(3) 0.035(2) Uani 1 1 d . . . . .
H21A H 0.3821 0.4798 0.6909 0.053 Uiso 1 1 calc GR . . . .
H21B H 0.4925 0.5280 0.7243 0.053 Uiso 1 1 calc GR . . . .
H21C H 0.4939 0.4378 0.7291 0.053 Uiso 1 1 calc GR . . . .
C22 C 0.5212(7) 0.5670(3) 0.6022(3) 0.037(2) Uani 1 1 d . . . . .
H22A H 0.5566 0.5625 0.5698 0.055 Uiso 1 1 calc GR . . . .
H22B H 0.5600 0.6084 0.6258 0.055 Uiso 1 1 calc GR . . . .
H22C H 0.4356 0.5775 0.5901 0.055 Uiso 1 1 calc GR . . . .
C23 C 0.1914(7) 0.5010(3) 0.5993(3) 0.0325(19) Uani 1 1 d . . . . .
H23A H 0.1868 0.4715 0.6323 0.049 Uiso 1 1 calc GR . . . .
H23B H 0.1158 0.5278 0.5860 0.049 Uiso 1 1 calc GR . . . .
H23C H 0.2567 0.5377 0.6087 0.049 Uiso 1 1 calc GR . . . .
C24 C 0.0872(6) 0.3689(4) 0.5214(3) 0.0282(17) Uani 1 1 d . . . . .
H24A H 0.1064 0.3293 0.4970 0.042 Uiso 1 1 calc GR . . . .
H24B H 0.0180 0.3978 0.5016 0.042 Uiso 1 1 calc GR . . . .
H24C H 0.0685 0.3457 0.5544 0.042 Uiso 1 1 calc GR . . . .
C25 C 0.2336(6) 0.4948(3) 0.4801(3) 0.0268(17) Uani 1 1 d . . . . .
H25A H 0.3052 0.5266 0.4897 0.040 Uiso 1 1 calc GR . . . .
H25B H 0.1628 0.5271 0.4694 0.040 Uiso 1 1 calc GR . . . .
H25C H 0.2395 0.4616 0.4491 0.040 Uiso 1 1 calc GR . . . .
C26 C 0.6132(7) 0.1281(3) 0.5156(3) 0.0276(18) Uani 1 1 d . . . . .
H26A H 0.6725 0.1368 0.5500 0.041 Uiso 1 1 calc GR . . . .
H26B H 0.6491 0.0980 0.4902 0.041 Uiso 1 1 calc GR . . . .
H26C H 0.5448 0.1008 0.5237 0.041 Uiso 1 1 calc GR . . . .
C27 C 0.4329(7) 0.2065(4) 0.4196(3) 0.036(2) Uani 1 1 d . . . . .
H27A H 0.3660 0.1826 0.4318 0.054 Uiso 1 1 calc GR . . . .
H27B H 0.4600 0.1733 0.3931 0.054 Uiso 1 1 calc GR . . . .
H27C H 0.4068 0.2550 0.4018 0.054 Uiso 1 1 calc GR . . . .
C28 C 0.6914(7) 0.2685(4) 0.4577(3) 0.039(2) Uani 1 1 d . . . . .
H28A H 0.6621 0.3105 0.4325 0.059 Uiso 1 1 calc GR . . . .
H28B H 0.7295 0.2307 0.4383 0.059 Uiso 1 1 calc GR . . . .
H28C H 0.7496 0.2876 0.4898 0.059 Uiso 1 1 calc GR . . . .
C29 C 0.2436(8) 0.1354(4) 0.5416(3) 0.0396(9) Uani 1 1 d . U . . .
C30 C 0.1218(7) 0.1621(4) 0.5445(3) 0.0396(9) Uani 1 1 d . . . . .
H30 H 0.1138 0.1969 0.5726 0.048 Uiso 1 1 calc R . . . .
C31 C 0.0179(8) 0.1371(4) 0.5068(3) 0.0396(9) Uani 1 1 d . . . . .
H31 H -0.0579 0.1553 0.5102 0.048 Uiso 1 1 calc R . . . .
C32 C 0.0245(8) 0.0861(4) 0.4646(3) 0.0396(9) Uani 1 1 d . . . . .
C33 C 0.1374(7) 0.0609(4) 0.4610(3) 0.0396(9) Uani 1 1 d . . . . .
H33 H 0.1440 0.0258 0.4327 0.048 Uiso 1 1 calc R . . . .
C34 C 0.2433(8) 0.0858(4) 0.4980(3) 0.0396(9) Uani 1 1 d . . . . .
H34 H 0.3178 0.0675 0.4928 0.048 Uiso 1 1 calc R . . . .
C35 C -0.0896(9) 0.0586(5) 0.4238(4) 0.083(4) Uani 1 1 d . U . . .
H35A H -0.1274 0.0185 0.4412 0.125 Uiso 1 1 calc GR . . . .
H35B H -0.0683 0.0390 0.3902 0.125 Uiso 1 1 calc GR . . . .
H35C H -0.1453 0.1010 0.4140 0.125 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 U1 I1 97.2(2) . . ?
N1 U1 C1 83.2(2) . . ?
N1 U1 C2 111.1(2) . . ?
N1 U1 C3 130.7(2) . . ?
N1 U1 C4 112.2(2) . . ?
N1 U1 C5 84.9(2) . . ?
N1 U1 C15 126.7(2) . . ?
N1 U1 C16 100.2(2) . . ?
N1 U1 C17 77.1(2) . . ?
N1 U1 C18 84.9(2) . . ?
N1 U1 C19 115.6(2) . . ?
C1 U1 I1 95.32(14) . . ?
C1 U1 C2 30.26(16) . . ?
C1 U1 C3 49.25(16) . . ?
C1 U1 C4 50.34(17) . . ?
C1 U1 C15 147.29(17) . . ?
C1 U1 C16 176.03(18) . . ?
C2 U1 I1 80.43(13) . . ?
C2 U1 C4 50.03(19) . . ?
C3 U1 I1 99.18(14) . . ?
C3 U1 C2 29.66(17) . . ?
C3 U1 C4 29.91(18) . . ?
C3 U1 C16 127.83(17) . . ?
C4 U1 I1 128.32(13) . . ?
C5 U1 I1 125.14(14) . . ?
C5 U1 C1 30.16(18) . . ?
C5 U1 C2 49.10(18) . . ?
C5 U1 C3 48.17(17) . . ?
C5 U1 C4 29.66(16) . . ?
C5 U1 C15 128.33(18) . . ?
C5 U1 C16 151.5(2) . . ?
C5 U1 C17 130.03(19) . . ?
C15 U1 I1 93.62(13) . . ?
C15 U1 C2 122.20(17) . . ?
C15 U1 C3 98.26(17) . . ?
C15 U1 C4 100.57(17) . . ?
C15 U1 C16 30.37(17) . . ?
C16 U1 I1 82.34(14) . . ?
C16 U1 C2 145.79(18) . . ?
C16 U1 C4 129.07(18) . . ?
C17 U1 I1 103.32(13) . . ?
C17 U1 C1 154.29(18) . . ?
C17 U1 C2 170.77(18) . . ?
C17 U1 C3 141.31(19) . . ?
C17 U1 C4 123.63(19) . . ?
C17 U1 C15 49.65(18) . . ?
C17 U1 C16 29.63(18) . . ?
C18 U1 I1 132.19(12) . . ?
C18 U1 C1 132.11(18) . . ?
C18 U1 C2 143.00(18) . . ?
C18 U1 C3 115.33(19) . . ?
C18 U1 C4 93.28(18) . . ?
C18 U1 C5 102.66(18) . . ?
C18 U1 C15 51.34(18) . . ?
C18 U1 C16 50.65(18) . . ?
C18 U1 C17 30.49(17) . . ?
C19 U1 I1 124.06(13) . . ?
C19 U1 C1 130.64(18) . . ?
C19 U1 C2 121.78(18) . . ?
C19 U1 C3 92.18(18) . . ?
C19 U1 C4 80.65(18) . . ?
C19 U1 C5 102.86(19) . . ?
C19 U1 C15 30.43(18) . . ?
C19 U1 C16 49.57(18) . . ?
C19 U1 C17 49.13(18) . . ?
C19 U1 C18 30.75(17) . . ?
C6 Si1 C1 109.0(3) . . ?
C7 Si1 C1 113.3(3) . . ?
C7 Si1 C6 109.7(3) . . ?
C7 Si1 C8 109.5(3) . . ?
C8 Si1 C1 108.1(3) . . ?
C8 Si1 C6 107.0(4) . . ?
C9 Si2 C2 118.5(3) . . ?
C9 Si2 C10 108.5(3) . . ?
C9 Si2 C11 108.3(4) . . ?
C10 Si2 C2 103.6(3) . . ?
C10 Si2 C11 107.7(3) . . ?
C11 Si2 C2 109.8(3) . . ?
C12 Si3 C4 106.9(3) . . ?
C13 Si3 C4 106.1(3) . . ?
C13 Si3 C12 109.2(4) . . ?
C14 Si3 C4 118.7(3) . . ?
C14 Si3 C12 108.2(4) . . ?
C14 Si3 C13 107.4(4) . . ?
C20 Si4 C15 108.7(3) . . ?
C20 Si4 C22 108.8(3) . . ?
C21 Si4 C15 114.3(3) . . ?
C21 Si4 C20 106.9(3) . . ?
C21 Si4 C22 109.9(3) . . ?
C22 Si4 C15 108.1(3) . . ?
C23 Si5 C16 116.9(3) . . ?
C23 Si5 C25 108.1(3) . . ?
C24 Si5 C16 109.9(3) . . ?
C24 Si5 C23 108.8(3) . . ?
C24 Si5 C25 108.4(3) . . ?
C25 Si5 C16 104.4(3) . . ?
C26 Si6 C18 113.0(3) . . ?
C27 Si6 C18 107.4(3) . . ?
C27 Si6 C26 109.3(3) . . ?
C27 Si6 C28 109.3(4) . . ?
C28 Si6 C18 109.7(3) . . ?
C28 Si6 C26 108.1(3) . . ?
C29 N1 U1 155.6(6) . . ?
Si1 C1 U1 120.2(3) . . ?
C2 C1 U1 76.5(3) . . ?
C2 C1 Si1 131.1(5) . . ?
C5 C1 U1 74.4(3) . . ?
C5 C1 Si1 122.4(4) . . ?
C5 C1 C2 106.1(5) . . ?
Si2 C2 U1 135.2(3) . . ?
C1 C2 U1 73.2(3) . . ?
C1 C2 Si2 131.6(5) . . ?
C3 C2 U1 73.9(3) . . ?
C3 C2 Si2 118.2(4) . . ?
C3 C2 C1 106.3(6) . . ?
U1 C3 H3 114.1 . . ?
C2 C3 U1 76.4(3) . . ?
C2 C3 H3 124.0 . . ?
C2 C3 C4 112.0(5) . . ?
C4 C3 U1 77.2(3) . . ?
C4 C3 H3 124.0 . . ?
Si3 C4 U1 141.6(3) . . ?
C3 C4 U1 72.9(3) . . ?
C3 C4 Si3 123.3(4) . . ?
C5 C4 U1 72.0(3) . . ?
C5 C4 Si3 126.7(5) . . ?
C5 C4 C3 103.1(6) . . ?
U1 C5 H5 114.0 . . ?
C1 C5 U1 75.5(3) . . ?
C1 C5 H5 123.8 . . ?
C4 C5 U1 78.3(3) . . ?
C4 C5 C1 112.4(5) . . ?
C4 C5 H5 123.8 . . ?
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 H12A 109.5 . . ?
Si3 C12 H12B 109.5 . . ?
Si3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si3 C13 H13A 109.5 . . ?
Si3 C13 H13B 109.5 . . ?
Si3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si3 C14 H14A 109.5 . . ?
Si3 C14 H14B 109.5 . . ?
Si3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si4 C15 U1 123.3(3) . . ?
C16 C15 U1 76.1(3) . . ?
C16 C15 Si4 131.3(5) . . ?
C19 C15 U1 72.9(3) . . ?
C19 C15 Si4 122.0(4) . . ?
C19 C15 C16 105.9(5) . . ?
Si5 C16 U1 132.3(3) . . ?
C15 C16 U1 73.6(3) . . ?
C15 C16 Si5 132.2(4) . . ?
C17 C16 U1 73.6(3) . . ?
C17 C16 Si5 117.9(5) . . ?
C17 C16 C15 107.3(5) . . ?
U1 C17 H17 116.5 . . ?
C16 C17 U1 76.8(4) . . ?
C16 C17 H17 124.2 . . ?
C16 C17 C18 111.5(5) . . ?
C18 C17 U1 74.2(3) . . ?
C18 C17 H17 124.2 . . ?
Si6 C18 U1 125.0(3) . . ?
C17 C18 U1 75.3(4) . . ?
C17 C18 Si6 124.0(5) . . ?
C17 C18 C19 103.7(5) . . ?
C19 C18 U1 73.6(4) . . ?
C19 C18 Si6 131.1(5) . . ?
U1 C19 H19 115.1 . . ?
C15 C19 U1 76.7(4) . . ?
C15 C19 C18 111.5(5) . . ?
C15 C19 H19 124.2 . . ?
C18 C19 U1 75.7(3) . . ?
C18 C19 H19 124.2 . . ?
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 . . ?
Si5 C23 H23A 109.5 . . ?
Si5 C23 H23B 109.5 . . ?
Si5 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si5 C24 H24A 109.5 . . ?
Si5 C24 H24B 109.5 . . ?
Si5 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si5 C25 H25A 109.5 . . ?
Si5 C25 H25B 109.5 . . ?
Si5 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si6 C26 H26A 109.5 . . ?
Si6 C26 H26B 109.5 . . ?
Si6 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si6 C27 H27A 109.5 . . ?
Si6 C27 H27B 109.5 . . ?
Si6 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si6 C28 H28A 109.5 . . ?
Si6 C28 H28B 109.5 . . ?
Si6 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N1 C29 C30 117.7(7) . . ?
N1 C29 C34 129.0(9) . . ?
C34 C29 C30 113.3(7) . . ?
C29 C30 H30 119.0 . . ?
C31 C30 C29 122.1(7) . . ?
C31 C30 H30 119.0 . . ?
C30 C31 H31 119.3 . . ?
C32 C31 C30 121.3(8) . . ?
C32 C31 H31 119.3 . . ?
C31 C32 C35 121.0(8) . . ?
C33 C32 C31 117.5(8) . . ?
C33 C32 C35 121.5(8) . . ?
C32 C33 H33 118.9 . . ?
C32 C33 C34 122.3(8) . . ?
C34 C33 H33 118.9 . . ?
C29 C34 C33 123.6(8) . . ?
C29 C34 H34 118.2 . . ?
C33 C34 H34 118.2 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 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 I1 2.9777(5) . ?
U1 N1 2.066(7) . ?
U1 C1 2.734(6) . ?
U1 C2 2.778(6) . ?
U1 C3 2.745(6) . ?
U1 C4 2.801(6) . ?
U1 C5 2.720(5) . ?
U1 C15 2.740(6) . ?
U1 C16 2.773(6) . ?
U1 C17 2.733(6) . ?
U1 C18 2.718(6) . ?
U1 C19 2.690(6) . ?
Si1 C1 1.889(6) . ?
Si1 C6 1.870(7) . ?
Si1 C7 1.863(6) . ?
Si1 C8 1.868(7) . ?
Si2 C2 1.877(7) . ?
Si2 C9 1.857(7) . ?
Si2 C10 1.871(7) . ?
Si2 C11 1.873(7) . ?
Si3 C4 1.881(7) . ?
Si3 C12 1.864(7) . ?
Si3 C13 1.859(7) . ?
Si3 C14 1.848(7) . ?
Si4 C15 1.875(6) . ?
Si4 C20 1.861(7) . ?
Si4 C21 1.859(8) . ?
Si4 C22 1.874(6) . ?
Si5 C16 1.895(6) . ?
Si5 C23 1.871(7) . ?
Si5 C24 1.862(6) . ?
Si5 C25 1.876(7) . ?
Si6 C18 1.881(6) . ?
Si6 C26 1.878(6) . ?
Si6 C27 1.862(7) . ?
Si6 C28 1.871(8) . ?
N1 C29 1.313(9) . ?
C1 C2 1.439(8) . ?
C1 C5 1.419(9) . ?
C2 C3 1.414(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.432(9) . ?
C4 C5 1.415(8) . ?
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 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.444(8) . ?
C15 C19 1.426(8) . ?
C16 C17 1.408(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.433(8) . ?
C18 C19 1.434(8) . ?
C19 H19 0.9300 . ?
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 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.462(11) . ?
C29 C34 1.360(10) . ?
C30 H30 0.9300 . ?
C30 C31 1.387(9) . ?
C31 H31 0.9300 . ?
C31 C32 1.365(10) . ?
C32 C33 1.364(11) . ?
C32 C35 1.515(10) . ?
C33 H33 0.9300 . ?
C33 C34 1.393(10) . ?
C34 H34 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
