#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:02:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179228 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/48/4314831.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_4314831
loop_
_publ_author_name
'William J. Evans'
'Justin R. Walensky'
'Joseph W. Ziller'
_publ_section_title
;
 Reaction Chemistry of the U3+ Metallocene Amidinate
 (C5Me5)2[iPrNC(Me)NiPr]U Including the Isolation of a Uranium Complex of
 a Monodentate Acetate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1743
_journal_page_last               1749
_journal_paper_doi               10.1021/ic902141f
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C34 H52 N2 S U'
_chemical_formula_weight         758.87
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.2320(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5156(6)
_cell_length_b                   17.1703(9)
_cell_length_c                   16.0926(8)
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      31.23
_cell_measurement_theta_min      4.26
_cell_volume                     3181.9(3)
_computing_cell_refinement       'Bruker SMART APEX2/SAINT'
_computing_data_collection       'Bruker SMART APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'phi and omega'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            41574
_diffrn_reflns_theta_full        29.57
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         4.17
_diffrn_standards_decay_%        '< 1.0'
_exptl_absorpt_coefficient_mu    5.191
_exptl_absorpt_correction_T_max  0.4551
_exptl_absorpt_correction_T_min  0.3947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular cube'
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.836
_refine_diff_density_min         -1.795
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         8900
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0119P)²+13.9994P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0605
_refine_ls_wR_factor_ref         0.0622
_reflns_number_gt                8011
_reflns_number_total             8900
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902141f_si_002_3.cif
_cod_data_source_block           jrw27
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4314831
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.797990(10) 0.047087(7) 0.742057(7) 0.01490(3) Uani 1 1 d . . .
S1 S 0.73137(9) -0.10771(5) 0.74322(6) 0.02876(19) Uani 1 1 d . A .
N1 N 0.7041(2) 0.17694(16) 0.73273(17) 0.0197(5) Uani 1 1 d . A .
N2 N 0.5946(2) 0.07017(16) 0.73261(18) 0.0198(5) Uani 1 1 d . A .
C1 C 0.7692(3) 0.0859(2) 0.90621(19) 0.0220(7) Uani 1 1 d . A .
C2 C 0.8853(3) 0.1075(2) 0.8873(2) 0.0265(7) Uani 1 1 d . A .
C3 C 0.9505(3) 0.0375(3) 0.8784(2) 0.0317(9) Uani 1 1 d . A .
C4 C 0.8757(4) -0.0261(2) 0.8896(2) 0.0303(8) Uani 1 1 d . A .
C5 C 0.7629(3) 0.0032(2) 0.9073(2) 0.0255(7) Uani 1 1 d . A .
C6 C 0.6715(3) 0.1382(2) 0.9340(2) 0.0270(7) Uani 1 1 d . . .
H6A H 0.6327 0.1149 0.9820 0.041 Uiso 1 1 calc R A .
H6B H 0.6155 0.1445 0.8884 0.041 Uiso 1 1 calc R . .
H6C H 0.7029 0.1892 0.9495 0.041 Uiso 1 1 calc R . .
C7 C 0.9351(4) 0.1887(3) 0.8868(3) 0.0374(9) Uani 1 1 d . . .
H7A H 1.0092 0.1890 0.9170 0.056 Uiso 1 1 calc R A .
H7B H 0.8807 0.2244 0.9138 0.056 Uiso 1 1 calc R . .
H7C H 0.9478 0.2054 0.8293 0.056 Uiso 1 1 calc R . .
C8 C 1.0812(4) 0.0306(4) 0.8790(3) 0.0517(15) Uani 1 1 d . . .
H8A H 1.1079 0.0164 0.9348 0.078 Uiso 1 1 calc R A .
H8B H 1.1156 0.0806 0.8631 0.078 Uiso 1 1 calc R . .
H8C H 1.1051 -0.0096 0.8394 0.078 Uiso 1 1 calc R . .
C9 C 0.9147(5) -0.1096(3) 0.8981(3) 0.0474(13) Uani 1 1 d . . .
H9A H 0.9597 -0.1157 0.9495 0.071 Uiso 1 1 calc R A .
H9B H 0.9631 -0.1236 0.8504 0.071 Uiso 1 1 calc R . .
H9C H 0.8465 -0.1437 0.8998 0.071 Uiso 1 1 calc R . .
C10 C 0.6604(4) -0.0431(2) 0.9355(2) 0.0352(9) Uani 1 1 d . . .
H10A H 0.6643 -0.0502 0.9958 0.053 Uiso 1 1 calc R A .
H10B H 0.6610 -0.0941 0.9082 0.053 Uiso 1 1 calc R . .
H10C H 0.5888 -0.0154 0.9208 0.053 Uiso 1 1 calc R . .
C11 C 0.8449(5) 0.0855(4) 0.5798(4) 0.0129(12) Uiso 0.558(5) 1 d P A 1
C12 C 0.8629(6) 0.0041(4) 0.5836(4) 0.0177(12) Uiso 0.558(5) 1 d P A 1
C13 C 0.9607(6) -0.0122(4) 0.6331(4) 0.0217(12) Uiso 0.558(5) 1 d P A 1
C14 C 1.0082(6) 0.0594(5) 0.6582(4) 0.0228(13) Uiso 0.558(5) 1 d P A 1
C15 C 0.9368(7) 0.1203(4) 0.6264(5) 0.0197(17) Uiso 0.558(5) 1 d P A 1
C16 C 0.7530(5) 0.1225(4) 0.5277(4) 0.0230(13) Uiso 0.558(5) 1 d P A 1
H16A H 0.7341 0.0884 0.4807 0.035 Uiso 0.558(5) 1 calc PR A 1
H16B H 0.7811 0.1727 0.5068 0.035 Uiso 0.558(5) 1 calc PR A 1
H16C H 0.6833 0.1309 0.5613 0.035 Uiso 0.558(5) 1 calc PR A 1
C17 C 0.8023(6) -0.0543(4) 0.5273(4) 0.0293(14) Uiso 0.558(5) 1 d P A 1
H17A H 0.8295 -0.0475 0.4701 0.044 Uiso 0.558(5) 1 calc PR A 1
H17B H 0.7182 -0.0458 0.5293 0.044 Uiso 0.558(5) 1 calc PR A 1
H17C H 0.8201 -0.1073 0.5461 0.044 Uiso 0.558(5) 1 calc PR A 1
C18 C 1.0138(7) -0.0916(4) 0.6482(5) 0.0351(17) Uiso 0.558(5) 1 d P A 1
H18A H 1.0597 -0.1070 0.5998 0.053 Uiso 0.558(5) 1 calc PR A 1
H18B H 0.9518 -0.1298 0.6573 0.053 Uiso 0.558(5) 1 calc PR A 1
H18C H 1.0641 -0.0894 0.6974 0.053 Uiso 0.558(5) 1 calc PR A 1
C19 C 1.1276(7) 0.0759(5) 0.6920(5) 0.0423(19) Uiso 0.558(5) 1 d P A 1
H19A H 1.1792 0.0905 0.6462 0.063 Uiso 0.558(5) 1 calc PR A 1
H19B H 1.1580 0.0293 0.7196 0.063 Uiso 0.558(5) 1 calc PR A 1
H19C H 1.1235 0.1188 0.7320 0.063 Uiso 0.558(5) 1 calc PR A 1
C20 C 0.9713(6) 0.2052(4) 0.6226(4) 0.0281(14) Uiso 0.558(5) 1 d P A 1
H20A H 1.0351 0.2117 0.5830 0.042 Uiso 0.558(5) 1 calc PR A 1
H20B H 0.9967 0.2225 0.6778 0.042 Uiso 0.558(5) 1 calc PR A 1
H20C H 0.9046 0.2364 0.6045 0.042 Uiso 0.558(5) 1 calc PR A 1
C11B C 0.8509(8) 0.0604(6) 0.5758(5) 0.023(2) Uiso 0.442(5) 1 d P A 2
C12B C 0.9049(8) -0.0084(5) 0.5977(5) 0.0196(15) Uiso 0.442(5) 1 d P A 2
C13B C 0.9980(7) 0.0102(5) 0.6504(5) 0.0168(14) Uiso 0.442(5) 1 d P A 2
C14B C 1.0059(6) 0.0911(5) 0.6583(4) 0.0150(14) Uiso 0.442(5) 1 d P A 2
C15B C 0.9148(9) 0.1240(6) 0.6120(6) 0.022(2) Uiso 0.442(5) 1 d P A 2
C16B C 0.7478(10) 0.0726(7) 0.5169(7) 0.045(3) Uiso 0.442(5) 1 d P A 2
H16D H 0.7763 0.0822 0.4606 0.068 Uiso 0.442(5) 1 calc PR A 2
H16E H 0.7022 0.1175 0.5356 0.068 Uiso 0.442(5) 1 calc PR A 2
H16F H 0.6987 0.0260 0.5170 0.068 Uiso 0.442(5) 1 calc PR A 2
C17B C 0.8904(9) -0.0863(6) 0.5566(6) 0.039(2) Uiso 0.442(5) 1 d P A 2
H17D H 0.9464 -0.0913 0.5112 0.059 Uiso 0.442(5) 1 calc PR A 2
H17E H 0.8114 -0.0909 0.5344 0.059 Uiso 0.442(5) 1 calc PR A 2
H17F H 0.9041 -0.1277 0.5975 0.059 Uiso 0.442(5) 1 calc PR A 2
C18B C 1.0852(8) -0.0508(6) 0.6787(6) 0.036(2) Uiso 0.442(5) 1 d P A 2
H18D H 1.1139 -0.0795 0.6303 0.054 Uiso 0.442(5) 1 calc PR A 2
H18E H 1.0474 -0.0871 0.7170 0.054 Uiso 0.442(5) 1 calc PR A 2
H18F H 1.1503 -0.0252 0.7069 0.054 Uiso 0.442(5) 1 calc PR A 2
C19B C 1.1079(8) 0.1375(6) 0.6933(6) 0.034(2) Uiso 0.442(5) 1 d P A 2
H19D H 1.1549 0.1577 0.6475 0.051 Uiso 0.442(5) 1 calc PR A 2
H19E H 1.1558 0.1036 0.7284 0.051 Uiso 0.442(5) 1 calc PR A 2
H19F H 1.0785 0.1810 0.7265 0.051 Uiso 0.442(5) 1 calc PR A 2
C20B C 0.9134(10) 0.2081(7) 0.5861(7) 0.046(3) Uiso 0.442(5) 1 d P A 2
H20D H 0.9722 0.2167 0.5433 0.069 Uiso 0.442(5) 1 calc PR A 2
H20E H 0.9305 0.2410 0.6344 0.069 Uiso 0.442(5) 1 calc PR A 2
H20F H 0.8366 0.2214 0.5639 0.069 Uiso 0.442(5) 1 calc PR A 2
C21 C 0.5974(3) 0.1485(2) 0.7268(2) 0.0209(6) Uani 1 1 d . A .
C22 C 0.4903(4) 0.1980(3) 0.7150(3) 0.0392(10) Uani 1 1 d . . .
H22A H 0.5073 0.2517 0.7317 0.059 Uiso 1 1 calc R A .
H22B H 0.4272 0.1773 0.7492 0.059 Uiso 1 1 calc R . .
H22C H 0.4670 0.1970 0.6564 0.059 Uiso 1 1 calc R . .
C23 C 0.7302(4) 0.2616(2) 0.7297(2) 0.0281(8) Uani 1 1 d . . .
H23A H 0.8168 0.2655 0.7305 0.034 Uiso 1 1 calc R A .
C24 C 0.6892(4) 0.3074(2) 0.8051(3) 0.0359(9) Uani 1 1 d . A .
H24A H 0.7226 0.2846 0.8557 0.054 Uiso 1 1 calc R . .
H24B H 0.6043 0.3054 0.8081 0.054 Uiso 1 1 calc R . .
H24C H 0.7144 0.3617 0.8002 0.054 Uiso 1 1 calc R . .
C25 C 0.6910(5) 0.3035(3) 0.6495(3) 0.0502(13) Uani 1 1 d . A .
H25A H 0.6908 0.2664 0.6032 0.075 Uiso 1 1 calc R . .
H25B H 0.7447 0.3462 0.6373 0.075 Uiso 1 1 calc R . .
H25C H 0.6126 0.3244 0.6571 0.075 Uiso 1 1 calc R . .
C26 C 0.4878(3) 0.0231(2) 0.7284(2) 0.0256(7) Uani 1 1 d . . .
H26A H 0.5143 -0.0322 0.7336 0.031 Uiso 1 1 calc R A .
C27 C 0.4034(4) 0.0356(3) 0.8006(3) 0.0442(11) Uani 1 1 d . A .
H27A H 0.4468 0.0370 0.8531 0.066 Uiso 1 1 calc R . .
H27B H 0.3472 -0.0072 0.8021 0.066 Uiso 1 1 calc R . .
H27C H 0.3621 0.0850 0.7929 0.066 Uiso 1 1 calc R . .
C28 C 0.4247(3) 0.0274(2) 0.6450(2) 0.0295(8) Uani 1 1 d . A .
H28A H 0.4814 0.0253 0.5998 0.044 Uiso 1 1 calc R . .
H28B H 0.3811 0.0764 0.6416 0.044 Uiso 1 1 calc R . .
H28C H 0.3708 -0.0165 0.6400 0.044 Uiso 1 1 calc R . .
C29 C 0.6844(4) -0.1628(3) 0.6570(3) 0.0443(4) Uani 1 1 d . . .
C30 C 0.7347(4) -0.2344(3) 0.6420(3) 0.0443(4) Uani 1 1 d . A .
H30A H 0.7939 -0.2526 0.6784 0.053 Uiso 1 1 calc R . .
C31 C 0.7011(4) -0.2805(3) 0.5752(3) 0.0443(4) Uani 1 1 d . . .
H31A H 0.7399 -0.3284 0.5649 0.053 Uiso 1 1 calc R A .
C32 C 0.6117(4) -0.2571(3) 0.5239(3) 0.0443(4) Uani 1 1 d . A .
H32A H 0.5873 -0.2891 0.4788 0.053 Uiso 1 1 calc R . .
C33 C 0.5596(4) -0.1885(3) 0.5384(3) 0.0443(4) Uani 1 1 d . . .
H33A H 0.4975 -0.1721 0.5035 0.053 Uiso 1 1 calc R A .
C34 C 0.5955(4) -0.1411(3) 0.6040(3) 0.0443(4) Uani 1 1 d . A .
H34A H 0.5578 -0.0926 0.6125 0.053 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
Cnt1 U1 N1 101.1 . . ?
Cnt1 U1 N2 107.1 . . ?
Cnt1 U1 S1 91.2 . . ?
Cnt2 U1 N1 100.1 . . ?
Cnt2 U1 N2 122.3 . . ?
Cnt2 U1 S1 102.4 . . ?
Cnt1 U1 Cnt2 129.7 . . ?
N2 U1 N1 54.41(10) . . ?
N2 U1 C2 110.40(10) . . ?
N1 U1 C2 82.54(10) . . ?
N2 U1 C1 84.16(10) . . ?
N1 U1 C1 77.65(10) . . ?
C2 U1 C1 30.02(11) . . ?
N2 U1 C11 95.55(14) . . ?
N1 U1 C11 79.32(16) . . ?
C2 U1 C11 130.23(16) . . ?
C1 U1 C11 151.75(17) . . ?
N2 U1 C11B 98.4(2) . . ?
N1 U1 C11B 88.0(2) . . ?
C2 U1 C11B 135.6(2) . . ?
C1 U1 C11B 160.4(2) . . ?
C11 U1 C11B 9.2(2) . . ?
N2 U1 C12 104.81(17) . . ?
N1 U1 C12 107.69(16) . . ?
C2 U1 C12 142.02(16) . . ?
C1 U1 C12 171.02(17) . . ?
C11 U1 C12 29.73(18) . . ?
C11B U1 C12 20.6(2) . . ?
N2 U1 C15 116.98(19) . . ?
N1 U1 C15 78.69(18) . . ?
C2 U1 C15 101.02(19) . . ?
C1 U1 C15 127.65(18) . . ?
C11 U1 C15 30.0(2) . . ?
C11B U1 C15 34.6(3) . . ?
C12 U1 C15 48.7(2) . . ?
N2 U1 C13 133.63(17) . . ?
N1 U1 C13 126.03(15) . . ?
C2 U1 C13 115.62(18) . . ?
C1 U1 C13 141.64(17) . . ?
C11 U1 C13 49.41(19) . . ?
C11B U1 C13 42.4(2) . . ?
C12 U1 C13 29.45(18) . . ?
C15 U1 C13 49.0(2) . . ?
N2 U1 S1 83.54(7) . . ?
N1 U1 S1 137.95(7) . . ?
C2 U1 S1 117.25(9) . . ?
C1 U1 S1 101.06(8) . . ?
C11 U1 S1 106.99(15) . . ?
C11B U1 S1 98.5(2) . . ?
C12 U1 S1 79.95(13) . . ?
C15 U1 S1 127.09(16) . . ?
C13 U1 S1 80.76(15) . . ?
N2 U1 C14 144.48(16) . . ?
N1 U1 C14 106.40(18) . . ?
C2 U1 C14 93.90(16) . . ?
C1 U1 C14 123.83(16) . . ?
C11 U1 C14 49.21(18) . . ?
C11B U1 C14 47.7(2) . . ?
C12 U1 C14 48.19(19) . . ?
C15 U1 C14 29.8(2) . . ?
C13 U1 C14 29.3(2) . . ?
S1 U1 C14 108.52(17) . . ?
N2 U1 C5 87.68(10) . . ?
N1 U1 C5 103.58(10) . . ?
C2 U1 C5 49.10(12) . . ?
C1 U1 C5 29.70(10) . . ?
C11 U1 C5 176.57(15) . . ?
C11B U1 C5 168.4(2) . . ?
C12 U1 C5 147.95(15) . . ?
C15 U1 C5 148.26(19) . . ?
C13 U1 C5 127.25(15) . . ?
S1 U1 C5 72.15(8) . . ?
C14 U1 C5 127.66(16) . . ?
N2 U1 C12B 116.1(2) . . ?
N1 U1 C12B 116.64(19) . . ?
C2 U1 C12B 132.4(2) . . ?
C1 U1 C12B 159.4(2) . . ?
C11 U1 C12B 37.3(2) . . ?
C11B U1 C12B 28.8(3) . . ?
C12 U1 C12B 11.84(17) . . ?
C15 U1 C12B 48.5(2) . . ?
C13 U1 C12B 17.7(2) . . ?
S1 U1 C12B 78.55(16) . . ?
C14 U1 C12B 40.3(2) . . ?
C5 U1 C12B 139.8(2) . . ?
N2 U1 C3 132.19(10) . . ?
N1 U1 C3 111.77(11) . . ?
C2 U1 C3 29.70(11) . . ?
C1 U1 C3 48.74(10) . . ?
C11 U1 C3 129.14(15) . . ?
C11B U1 C3 128.5(2) . . ?
C12 U1 C3 122.34(17) . . ?
C15 U1 C3 101.0(2) . . ?
C13 U1 C3 92.90(17) . . ?
S1 U1 C3 96.36(10) . . ?
C14 U1 C3 80.85(16) . . ?
C5 U1 C3 48.21(12) . . ?
C12B U1 C3 110.6(2) . . ?
N2 U1 C13B 144.28(18) . . ?
N1 U1 C13B 121.87(17) . . ?
C2 U1 C13B 103.53(19) . . ?
C1 U1 C13B 131.43(18) . . ?
C11 U1 C13B 52.5(2) . . ?
C11B U1 C13B 47.5(2) . . ?
C12 U1 C13B 39.6(2) . . ?
C15 U1 C13B 43.2(2) . . ?
C13 U1 C13B 13.13(16) . . ?
S1 U1 C13B 90.86(17) . . ?
C14 U1 C13B 17.7(2) . . ?
C5 U1 C13B 124.09(17) . . ?
C12B U1 C13B 28.9(2) . . ?
C3 U1 C13B 83.44(18) . . ?
N2 U1 C15B 110.3(2) . . ?
N1 U1 C15B 75.1(2) . . ?
C2 U1 C15B 106.3(2) . . ?
C1 U1 C15B 131.3(2) . . ?
C11 U1 C15B 24.1(2) . . ?
C11B U1 C15B 29.9(3) . . ?
C12 U1 C15B 46.2(2) . . ?
C15 U1 C15B 7.1(2) . . ?
C13 U1 C15B 51.4(2) . . ?
S1 U1 C15B 126.0(2) . . ?
C14 U1 C15B 35.6(3) . . ?
C5 U1 C15B 154.6(2) . . ?
C12B U1 C15B 48.1(3) . . ?
C3 U1 C15B 108.0(2) . . ?
C13B U1 C15B 47.3(3) . . ?
N2 U1 C4 115.82(11) . . ?
N1 U1 C4 125.88(10) . . ?
C2 U1 C4 48.65(12) . . ?
C1 U1 C4 48.64(10) . . ?
C11 U1 C4 147.26(15) . . ?
C11B U1 C4 141.4(2) . . ?
C12 U1 C4 124.79(17) . . ?
C15 U1 C4 125.9(2) . . ?
C13 U1 C4 98.98(16) . . ?
S1 U1 C4 69.77(9) . . ?
C14 U1 C4 99.66(17) . . ?
C5 U1 C4 29.32(11) . . ?
C12B U1 C4 114.0(2) . . ?
C3 U1 C4 28.81(13) . . ?
C13B U1 C4 94.78(17) . . ?
C15B U1 C4 132.9(2) . . ?
N2 U1 C14B 138.85(17) . . ?
N1 U1 C14B 95.73(19) . . ?
C2 U1 C14B 89.84(17) . . ?
C1 U1 C14B 119.68(17) . . ?
C11 U1 C14B 47.10(19) . . ?
C11B U1 C14B 48.0(2) . . ?
C12 U1 C14B 53.4(2) . . ?
C15 U1 C14B 21.9(2) . . ?
C13 U1 C14B 39.3(2) . . ?
S1 U1 C14B 119.39(18) . . ?
C14 U1 C14B 11.01(16) . . ?
C5 U1 C14B 130.22(17) . . ?
C12B U1 C14B 47.6(2) . . ?
C3 U1 C14B 82.04(17) . . ?
C13B U1 C14B 28.5(2) . . ?
C15B U1 C14B 28.6(3) . . ?
C4 U1 C14B 104.54(18) . . ?
N2 U1 C21 27.37(10) . . ?
N1 U1 C21 27.06(9) . . ?
C2 U1 C21 97.69(10) . . ?
C1 U1 C21 80.59(9) . . ?
C11 U1 C21 86.30(15) . . ?
C11B U1 C21 92.7(2) . . ?
C12 U1 C21 107.50(16) . . ?
C15 U1 C21 97.63(18) . . ?
C13 U1 C21 135.08(15) . . ?
S1 U1 C21 110.88(7) . . ?
C14 U1 C21 127.36(17) . . ?
C5 U1 C21 97.12(10) . . ?
C12B U1 C21 119.1(2) . . ?
C3 U1 C21 126.58(10) . . ?
C13B U1 C21 138.06(16) . . ?
C15B U1 C21 92.2(2) . . ?
C4 U1 C21 125.91(10) . . ?
C14B U1 C21 118.04(19) . . ?
C29 S1 U1 126.46(18) . . ?
C21 N1 C23 123.1(3) . . ?
C21 N1 U1 94.4(2) . . ?
C23 N1 U1 142.4(2) . . ?
C21 N2 C26 124.4(3) . . ?
C21 N2 U1 98.4(2) . . ?
C26 N2 U1 137.1(2) . . ?
C5 C1 C2 108.1(3) . . ?
C5 C1 C6 123.6(3) . . ?
C2 C1 C6 127.7(3) . . ?
C5 C1 U1 77.05(19) . . ?
C2 C1 U1 74.90(19) . . ?
C6 C1 U1 121.5(2) . . ?
C1 C2 C3 107.3(3) . . ?
C1 C2 C7 126.9(4) . . ?
C3 C2 C7 125.4(4) . . ?
C1 C2 U1 75.08(19) . . ?
C3 C2 U1 77.7(2) . . ?
C7 C2 U1 118.9(2) . . ?
C4 C3 C2 108.7(3) . . ?
C4 C3 C8 123.4(4) . . ?
C2 C3 C8 126.2(4) . . ?
C4 C3 U1 76.4(2) . . ?
C2 C3 U1 72.59(19) . . ?
C8 C3 U1 129.0(2) . . ?
C3 C4 C5 108.1(3) . . ?
C3 C4 C9 124.7(4) . . ?
C5 C4 C9 126.2(4) . . ?
C3 C4 U1 74.8(2) . . ?
C5 C4 U1 73.97(19) . . ?
C9 C4 U1 126.2(2) . . ?
C1 C5 C4 107.7(4) . . ?
C1 C5 C10 125.1(3) . . ?
C4 C5 C10 126.4(4) . . ?
C1 C5 U1 73.25(19) . . ?
C4 C5 U1 76.7(2) . . ?
C10 C5 U1 123.3(2) . . ?
C12 C11 C15 106.4(6) . . ?
C12 C11 C16 123.4(6) . . ?
C15 C11 C16 129.8(7) . . ?
C12 C11 U1 75.6(3) . . ?
C15 C11 U1 75.5(4) . . ?
C16 C11 U1 119.6(4) . . ?
C13 C12 C11 109.7(5) . . ?
C13 C12 C17 124.9(6) . . ?
C11 C12 C17 124.0(6) . . ?
C13 C12 U1 75.5(3) . . ?
C11 C12 U1 74.7(3) . . ?
C17 C12 U1 127.0(4) . . ?
C14 C13 C12 107.5(6) . . ?
C14 C13 C18 125.8(7) . . ?
C12 C13 C18 126.3(7) . . ?
C14 C13 U1 76.1(4) . . ?
C12 C13 U1 75.1(3) . . ?
C18 C13 U1 120.2(4) . . ?
C13 C14 C15 108.4(6) . . ?
C13 C14 C19 128.7(7) . . ?
C15 C14 C19 121.1(7) . . ?
C13 C14 U1 74.6(4) . . ?
C15 C14 U1 74.2(4) . . ?
C19 C14 U1 129.4(5) . . ?
C14 C15 C11 107.9(6) . . ?
C14 C15 C20 124.8(7) . . ?
C11 C15 C20 125.2(7) . . ?
C14 C15 U1 76.0(4) . . ?
C11 C15 U1 74.5(4) . . ?
C20 C15 U1 128.2(5) . . ?
C12B C11B C15B 108.5(8) . . ?
C12B C11B C16B 128.5(10) . . ?
C15B C11B C16B 122.7(10) . . ?
C12B C11B U1 77.4(5) . . ?
C15B C11B U1 77.6(5) . . ?
C16B C11B U1 116.0(6) . . ?
C11B C12B C13B 107.5(7) . . ?
C11B C12B C17B 127.0(9) . . ?
C13B C12B C17B 123.6(9) . . ?
C11B C12B U1 73.8(5) . . ?
C13B C12B U1 76.0(4) . . ?
C17B C12B U1 128.3(6) . . ?
C14B C13B C12B 109.4(7) . . ?
C14B C13B C18B 128.0(8) . . ?
C12B C13B C18B 121.8(8) . . ?
C14B C13B U1 77.4(4) . . ?
C12B C13B U1 75.1(4) . . ?
C18B C13B U1 122.6(5) . . ?
C13B C14B C15B 107.7(7) . . ?
C13B C14B C19B 127.1(8) . . ?
C15B C14B C19B 124.0(8) . . ?
C13B C14B U1 74.0(4) . . ?
C15B C14B U1 74.3(5) . . ?
C19B C14B U1 127.6(5) . . ?
C14B C15B C11B 106.8(8) . . ?
C14B C15B C20B 122.8(9) . . ?
C11B C15B C20B 127.8(10) . . ?
C14B C15B U1 77.0(5) . . ?
C11B C15B U1 72.5(5) . . ?
C20B C15B U1 130.6(7) . . ?
N1 C21 N2 112.7(3) . . ?
N1 C21 C22 124.0(3) . . ?
N2 C21 C22 123.4(3) . . ?
N1 C21 U1 58.52(17) . . ?
N2 C21 U1 54.21(17) . . ?
C22 C21 U1 176.6(3) . . ?
N1 C23 C24 114.5(3) . . ?
N1 C23 C25 115.1(3) . . ?
C24 C23 C25 109.6(3) . . ?
N2 C26 C28 114.1(3) . . ?
N2 C26 C27 114.8(3) . . ?
C28 C26 C27 111.0(3) . . ?
C34 C29 C30 116.3(4) . . ?
C34 C29 S1 124.5(4) . . ?
C30 C29 S1 119.2(4) . . ?
C29 C30 C31 121.8(5) . . ?
C32 C31 C30 120.2(5) . . ?
C33 C32 C31 119.0(4) . . ?
C32 C33 C34 120.8(5) . . ?
C29 C34 C33 121.8(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 Cnt1 2.510 . ?
U1 Cnt2 2.515 . ?
U1 N2 2.380(3) . ?
U1 N1 2.482(3) . ?
U1 C2 2.743(3) . ?
U1 C1 2.746(3) . ?
U1 C11 2.749(6) . ?
U1 C11B 2.756(9) . ?
U1 C12 2.761(6) . ?
U1 C15 2.761(8) . ?
U1 C13 2.766(6) . ?
U1 S1 2.7665(9) . ?
U1 C14 2.784(7) . ?
U1 C5 2.794(3) . ?
U1 C12B 2.801(8) . ?
U1 C3 2.809(3) . ?
U1 C13B 2.812(7) . ?
U1 C15B 2.821(10) . ?
U1 C4 2.830(3) . ?
U1 C14B 2.855(7) . ?
U1 C21 2.902(3) . ?
S1 C29 1.762(5) . ?
N1 C21 1.324(4) . ?
N1 C23 1.486(4) . ?
N2 C21 1.349(4) . ?
N2 C26 1.472(4) . ?
C1 C5 1.421(5) . ?
C1 C2 1.422(5) . ?
C1 C6 1.508(5) . ?
C2 C3 1.425(5) . ?
C2 C7 1.508(6) . ?
C3 C4 1.403(6) . ?
C3 C8 1.510(6) . ?
C4 C5 1.424(5) . ?
C4 C9 1.507(5) . ?
C5 C10 1.495(6) . ?
C11 C12 1.414(9) . ?
C11 C15 1.426(10) . ?
C11 C16 1.491(8) . ?
C12 C13 1.405(9) . ?
C12 C17 1.519(9) . ?
C13 C14 1.403(10) . ?
C13 C18 1.513(10) . ?
C14 C15 1.424(10) . ?
C14 C19 1.504(11) . ?
C15 C20 1.513(10) . ?
C11B C12B 1.380(13) . ?
C11B C15B 1.439(14) . ?
C11B C16B 1.531(14) . ?
C12B C13B 1.401(11) . ?
C12B C17B 1.501(13) . ?
C13B C14B 1.397(10) . ?
C13B C18B 1.520(12) . ?
C14B C15B 1.404(13) . ?
C14B C19B 1.525(12) . ?
C15B C20B 1.502(15) . ?
C21 C22 1.508(5) . ?
C23 C24 1.523(5) . ?
C23 C25 1.543(6) . ?
C26 C28 1.526(5) . ?
C26 C27 1.534(5) . ?
C29 C34 1.380(6) . ?
C29 C30 1.380(6) . ?
C30 C31 1.389(6) . ?
C31 C32 1.377(6) . ?
C32 C33 1.343(6) . ?
C33 C34 1.395(6) . ?
