#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/44/4314462.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_4314462
loop_
_publ_author_name
'William J. Evans'
'Elizabeth Montalvo'
'Joseph W. Ziller'
'Antonio G. DiPasquale'
'Arnold L. Rheingold'
_publ_section_title
;
 Uranium Metallocene Complexes of the
 1,3,4,6,7,8-Hexahydro-2H-pyrimido[1,2-a]pyrimidinato Ligand, (hpp)-
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              222
_journal_page_last               228
_journal_paper_doi               10.1021/ic901790t
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C27 H42 N6 U'
_chemical_formula_weight         688.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 94.8080(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3246(6)
_cell_length_b                   20.1621(11)
_cell_length_c                   11.8247(6)
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.39
_cell_volume                     2690.4(2)
_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      153(2)
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.933
_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  0.0170
_diffrn_reflns_av_sigmaI/netI    0.0127
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            30519
_diffrn_reflns_theta_full        28.50
_diffrn_reflns_theta_max         28.50
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    6.059
_exptl_absorpt_correction_T_max  0.4257
_exptl_absorpt_correction_T_min  0.2637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.367
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         6354
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0178
_refine_ls_R_factor_gt           0.0154
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0251P)²+1.4838P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0390
_refine_ls_wR_factor_ref         0.0401
_reflns_number_gt                5889
_reflns_number_total             6354
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901790t_si_002_2.cif
_cod_data_source_block           em30
_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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'difmap & geom' was changed to
'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               4314462
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.218610(5) 0.133984(3) 0.785770(5) 0.01470(3) Uani 1 1 d . . .
N1 N 0.17732(15) 0.16159(9) 0.59521(14) 0.0223(3) Uani 1 1 d . . .
N2 N 0.28686(14) 0.07030(8) 0.63129(13) 0.0187(3) Uani 1 1 d . . .
N3 N 0.24890(16) 0.10478(9) 0.43912(14) 0.0248(4) Uani 1 1 d . . .
N4 N 0.10008(16) 0.22678(9) 0.79948(17) 0.0287(4) Uani 1 1 d . . .
N5 N 0.06422(17) 0.27995(9) 0.82475(16) 0.0308(4) Uani 1 1 d . . .
N6 N 0.0304(3) 0.33131(13) 0.8496(2) 0.0590(7) Uani 1 1 d . . .
C1 C 0.43972(17) 0.18698(10) 0.76563(17) 0.0201(4) Uani 1 1 d . . .
C2 C 0.46335(18) 0.13397(9) 0.84262(18) 0.0199(4) Uani 1 1 d . . .
C3 C 0.41453(18) 0.15028(10) 0.94541(17) 0.0214(4) Uani 1 1 d . . .
C4 C 0.35757(18) 0.21248(10) 0.93143(17) 0.0222(4) Uani 1 1 d . . .
C5 C 0.37491(18) 0.23570(10) 0.82044(17) 0.0215(4) Uani 1 1 d . . .
C6 C 0.48515(19) 0.19338(12) 0.65011(18) 0.0282(4) Uani 1 1 d . . .
H6A H 0.4307 0.2210 0.6017 0.042 Uiso 1 1 calc R . .
H6B H 0.4905 0.1493 0.6160 0.042 Uiso 1 1 calc R . .
H6C H 0.5638 0.2140 0.6574 0.042 Uiso 1 1 calc R . .
C7 C 0.5427(2) 0.07541(12) 0.8258(2) 0.0298(5) Uani 1 1 d . . .
C8 C 0.4422(2) 0.11401(14) 1.0555(2) 0.0337(5) Uani 1 1 d . . .
C9 C 0.2993(2) 0.24901(14) 1.0223(2) 0.0348(5) Uani 1 1 d . . .
C10 C 0.3400(2) 0.30195(11) 0.7700(2) 0.0320(5) Uani 1 1 d . . .
C11 C 0.07153(17) 0.02625(9) 0.76769(16) 0.0194(4) Uani 1 1 d . . .
C12 C 0.15348(18) 0.01179(9) 0.86263(17) 0.0199(4) Uani 1 1 d . . .
C13 C 0.12772(18) 0.05479(10) 0.95194(16) 0.0227(4) Uani 1 1 d . . .
C14 C 0.03372(18) 0.09653(10) 0.91216(17) 0.0238(4) Uani 1 1 d . . .
C15 C -0.00099(17) 0.07945(10) 0.79812(18) 0.0215(4) Uani 1 1 d . . .
C16 C 0.0546(2) -0.01118(12) 0.65810(19) 0.0277(5) Uani 1 1 d . . .
C17 C 0.2485(2) -0.04030(11) 0.8698(2) 0.0292(5) Uani 1 1 d . . .
C18 C 0.1746(2) 0.04876(14) 1.07422(19) 0.0338(5) Uani 1 1 d . . .
C19 C -0.0257(2) 0.14562(13) 0.9838(2) 0.0401(6) Uani 1 1 d . . .
H19A H -0.0619 0.1222 1.0448 0.060 Uiso 1 1 calc R . .
H19B H -0.0871 0.1695 0.9367 0.060 Uiso 1 1 calc R . .
H19C H 0.0332 0.1773 1.0169 0.060 Uiso 1 1 calc R . .
C20 C -0.1029(2) 0.10862(13) 0.7252(2) 0.0337(5) Uani 1 1 d . . .
C21 C 0.23836(17) 0.11175(10) 0.55185(16) 0.0197(4) Uani 1 1 d . . .
C22 C 0.35805(19) 0.01571(11) 0.59423(18) 0.0249(4) Uani 1 1 d . . .
C23 C 0.3102(2) -0.00945(11) 0.47812(19) 0.0278(4) Uani 1 1 d . . .
C24 C 0.3080(2) 0.04713(12) 0.39442(19) 0.0291(5) Uani 1 1 d . . .
C25 C 0.2123(2) 0.15715(13) 0.35805(19) 0.0318(5) Uani 1 1 d . . .
C26 C 0.1891(2) 0.22141(13) 0.4173(2) 0.0345(5) Uani 1 1 d . . .
C27 C 0.1149(2) 0.20753(12) 0.5167(2) 0.0312(5) Uani 1 1 d . . .
H7A H 0.617(3) 0.0787(18) 0.871(3) 0.066(10) Uiso 1 1 d . . .
H7B H 0.566(3) 0.0740(17) 0.753(3) 0.062(10) Uiso 1 1 d . . .
H7C H 0.511(4) 0.037(2) 0.840(3) 0.082(13) Uiso 1 1 d . . .
H8A H 0.388(3) 0.1262(13) 1.109(3) 0.038(8) Uiso 1 1 d . . .
H8B H 0.523(3) 0.1244(14) 1.086(3) 0.047(9) Uiso 1 1 d . . .
H8C H 0.436(3) 0.0682(16) 1.051(2) 0.046(8) Uiso 1 1 d . . .
H9A H 0.242(3) 0.2214(17) 1.057(3) 0.059(9) Uiso 1 1 d . . .
H9B H 0.349(3) 0.2614(17) 1.079(3) 0.058(10) Uiso 1 1 d . . .
H9C H 0.260(3) 0.2868(19) 0.996(3) 0.067(11) Uiso 1 1 d . . .
H10A H 0.290(3) 0.3253(15) 0.814(3) 0.044(8) Uiso 1 1 d . . .
H10B H 0.298(3) 0.2976(16) 0.696(3) 0.049(9) Uiso 1 1 d . . .
H10C H 0.407(3) 0.3287(17) 0.764(3) 0.055(9) Uiso 1 1 d . . .
H16A H 0.045(2) 0.0165(13) 0.594(2) 0.029(6) Uiso 1 1 d . . .
H16B H 0.117(3) -0.0404(14) 0.649(2) 0.037(7) Uiso 1 1 d . . .
H16C H -0.019(3) -0.0362(14) 0.651(2) 0.043(8) Uiso 1 1 d . . .
H17A H 0.249(3) -0.066(2) 0.811(3) 0.070(11) Uiso 1 1 d . . .
H17B H 0.244(3) -0.0709(18) 0.932(3) 0.067(10) Uiso 1 1 d . . .
H17C H 0.327(3) -0.0225(16) 0.884(3) 0.052(9) Uiso 1 1 d . . .
H18A H 0.186(3) 0.0897(16) 1.105(3) 0.045(8) Uiso 1 1 d . . .
H18B H 0.245(2) 0.0242(13) 1.084(2) 0.032(7) Uiso 1 1 d . . .
H18C H 0.117(3) 0.0262(17) 1.115(3) 0.066(10) Uiso 1 1 d . . .
H20A H -0.090(3) 0.1054(16) 0.644(3) 0.050(8) Uiso 1 1 d . . .
H20B H -0.118(3) 0.1520(17) 0.746(3) 0.057(10) Uiso 1 1 d . . .
H20C H -0.178(3) 0.0826(16) 0.733(3) 0.052(9) Uiso 1 1 d . . .
H22A H 0.441(2) 0.0326(11) 0.5882(19) 0.023(6) Uiso 1 1 d . . .
H22B H 0.359(2) -0.0193(13) 0.650(2) 0.031(6) Uiso 1 1 d . . .
H23A H 0.229(2) -0.0273(12) 0.481(2) 0.027(6) Uiso 1 1 d . . .
H23B H 0.357(2) -0.0459(13) 0.452(2) 0.031(6) Uiso 1 1 d . . .
H24A H 0.262(2) 0.0360(14) 0.322(2) 0.039(7) Uiso 1 1 d . . .
H24B H 0.387(2) 0.0612(13) 0.377(2) 0.033(7) Uiso 1 1 d . . .
H25A H 0.142(3) 0.1414(12) 0.312(3) 0.032(7) Uiso 1 1 d . . .
H26B H 0.276(2) 0.1665(14) 0.309(2) 0.036(7) Uiso 1 1 d . . .
H26A H 0.149(2) 0.2514(14) 0.367(2) 0.037(7) Uiso 1 1 d . . .
H25B H 0.264(3) 0.2433(14) 0.447(2) 0.039(8) Uiso 1 1 d . . .
H27A H 0.099(2) 0.2479(12) 0.557(2) 0.024(6) Uiso 1 1 d . . .
H27B H 0.039(3) 0.1898(14) 0.493(2) 0.040(7) Uiso 1 1 d . . .
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'
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 110.4 . . ?
Cnt1 U1 N2 99.3 . . ?
Cnt1 U1 N4 98.1 . . ?
Cnt1 U1 C21 106.0 . . ?
Cnt2 U1 N1 114.1 . . ?
Cnt2 U1 N2 100.0 . . ?
Cnt2 U1 N4 96.2 . . ?
Cnt2 U1 C21 110.0 . . ?
Cnt1 U1 Cnt2 135.1 . . ?
N4 U1 N1 78.71(6) . . ?
N4 U1 N2 135.01(6) . . ?
N1 U1 N2 56.35(6) . . ?
N4 U1 C5 75.75(6) . . ?
N1 U1 C5 92.35(6) . . ?
N2 U1 C5 105.66(6) . . ?
N4 U1 C15 77.64(6) . . ?
N1 U1 C15 92.18(6) . . ?
N2 U1 C15 100.19(6) . . ?
C5 U1 C15 151.55(6) . . ?
N4 U1 C11 107.11(6) . . ?
N1 U1 C11 92.44(6) . . ?
N2 U1 C11 75.51(6) . . ?
C5 U1 C11 174.83(6) . . ?
C15 U1 C11 30.00(6) . . ?
N4 U1 C4 78.17(6) . . ?
N1 U1 C4 121.91(6) . . ?
N2 U1 C4 125.48(6) . . ?
C5 U1 C4 30.23(6) . . ?
C15 U1 C4 132.56(6) . . ?
C11 U1 C4 145.35(6) . . ?
N4 U1 C12 121.86(6) . . ?
N1 U1 C12 119.76(6) . . ?
N2 U1 C12 83.41(6) . . ?
C5 U1 C12 144.70(6) . . ?
C15 U1 C12 49.56(6) . . ?
C11 U1 C12 30.14(6) . . ?
C4 U1 C12 117.79(6) . . ?
N4 U1 C1 103.26(6) . . ?
N1 U1 C1 86.21(6) . . ?
N2 U1 C1 77.85(6) . . ?
C5 U1 C1 29.99(6) . . ?
C15 U1 C1 177.94(6) . . ?
C11 U1 C1 148.71(6) . . ?
C4 U1 C1 49.49(6) . . ?
C12 U1 C1 130.41(6) . . ?
N4 U1 C14 73.41(6) . . ?
N1 U1 C14 119.09(6) . . ?
N2 U1 C14 124.52(6) . . ?
C5 U1 C14 129.42(6) . . ?
C15 U1 C14 29.74(6) . . ?
C11 U1 C14 49.03(6) . . ?
C4 U1 C14 103.78(6) . . ?
C12 U1 C14 48.92(6) . . ?
C1 U1 C14 152.25(6) . . ?
N4 U1 C13 99.35(7) . . ?
N1 U1 C13 139.52(6) . . ?
N2 U1 C13 112.87(6) . . ?
C5 U1 C13 126.78(6) . . ?
C15 U1 C13 48.88(6) . . ?
C11 U1 C13 48.95(6) . . ?
C4 U1 C13 96.55(6) . . ?
C12 U1 C13 29.58(6) . . ?
C1 U1 C13 132.40(6) . . ?
C14 U1 C13 29.25(6) . . ?
N4 U1 C2 123.49(6) . . ?
N1 U1 C2 110.30(6) . . ?
N2 U1 C2 78.93(6) . . ?
C5 U1 C2 49.00(6) . . ?
C15 U1 C2 151.00(6) . . ?
C11 U1 C2 127.12(6) . . ?
C4 U1 C2 48.92(6) . . ?
C12 U1 C2 102.03(6) . . ?
C1 U1 C2 29.54(6) . . ?
C14 U1 C2 130.34(6) . . ?
C13 U1 C2 104.30(6) . . ?
N4 U1 C3 106.75(7) . . ?
N1 U1 C3 134.83(6) . . ?
N2 U1 C3 106.61(6) . . ?
C5 U1 C3 48.90(6) . . ?
C15 U1 C3 132.98(6) . . ?
C11 U1 C3 125.94(6) . . ?
C4 U1 C3 29.49(6) . . ?
C12 U1 C3 95.82(6) . . ?
C1 U1 C3 48.66(6) . . ?
C14 U1 C3 105.00(6) . . ?
C13 U1 C3 84.90(6) . . ?
C2 U1 C3 29.25(6) . . ?
N4 U1 C21 106.87(6) . . ?
N1 U1 C21 28.16(6) . . ?
N2 U1 C21 28.22(6) . . ?
C5 U1 C21 99.39(6) . . ?
C15 U1 C21 97.77(6) . . ?
C11 U1 C21 83.99(6) . . ?
C4 U1 C21 128.19(6) . . ?
C12 U1 C21 103.10(6) . . ?
C1 U1 C21 80.20(6) . . ?
C14 U1 C21 127.44(6) . . ?
C13 U1 C21 131.36(6) . . ?
C2 U1 C21 94.42(6) . . ?
C3 U1 C21 123.55(6) . . ?
C21 N1 C27 118.07(17) . . ?
C21 N1 U1 97.03(12) . . ?
C27 N1 U1 144.89(14) . . ?
C21 N2 C22 117.78(16) . . ?
C21 N2 U1 93.45(12) . . ?
C22 N2 U1 148.47(13) . . ?
C21 N3 C24 121.25(18) . . ?
C21 N3 C25 121.75(19) . . ?
C24 N3 C25 116.75(18) . . ?
N5 N4 U1 162.67(17) . . ?
N6 N5 N4 179.5(3) . . ?
C2 C1 C5 107.88(17) . . ?
C2 C1 C6 126.03(19) . . ?
C5 C1 C6 125.86(18) . . ?
C2 C1 U1 77.02(11) . . ?
C5 C1 U1 73.70(11) . . ?
C6 C1 U1 119.65(13) . . ?
C1 C2 C3 108.09(17) . . ?
C1 C2 C7 126.2(2) . . ?
C3 C2 C7 125.11(19) . . ?
C1 C2 U1 73.44(11) . . ?
C3 C2 U1 75.87(11) . . ?
C7 C2 U1 123.93(14) . . ?
C4 C3 C2 108.23(17) . . ?
C4 C3 C8 126.4(2) . . ?
C2 C3 C8 124.2(2) . . ?
C4 C3 U1 72.44(11) . . ?
C2 C3 U1 74.88(11) . . ?
C8 C3 U1 128.36(14) . . ?
C3 C4 C5 107.63(17) . . ?
C3 C4 C9 125.1(2) . . ?
C5 C4 C9 127.0(2) . . ?
C3 C4 U1 78.07(11) . . ?
C5 C4 U1 74.11(11) . . ?
C9 C4 U1 118.06(15) . . ?
C1 C5 C4 108.12(17) . . ?
C1 C5 C10 124.4(2) . . ?
C4 C5 C10 127.4(2) . . ?
C1 C5 U1 76.31(11) . . ?
C4 C5 U1 75.66(11) . . ?
C10 C5 U1 117.69(14) . . ?
C15 C11 C12 107.95(17) . . ?
C15 C11 C16 124.53(19) . . ?
C12 C11 C16 127.28(19) . . ?
C15 C11 U1 74.98(10) . . ?
C12 C11 U1 75.45(10) . . ?
C16 C11 U1 120.04(13) . . ?
C13 C12 C11 107.52(18) . . ?
C13 C12 C17 125.3(2) . . ?
C11 C12 C17 127.17(19) . . ?
C13 C12 U1 77.03(11) . . ?
C11 C12 U1 74.41(10) . . ?
C17 C12 U1 115.81(13) . . ?
C14 C13 C12 108.33(17) . . ?
C14 C13 C18 124.5(2) . . ?
C12 C13 C18 126.2(2) . . ?
C14 C13 U1 74.69(11) . . ?
C12 C13 U1 73.39(11) . . ?
C18 C13 U1 126.99(14) . . ?
C13 C14 C15 108.36(17) . . ?
C13 C14 C19 124.7(2) . . ?
C15 C14 C19 126.7(2) . . ?
C13 C14 U1 76.06(11) . . ?
C15 C14 U1 73.45(11) . . ?
C19 C14 U1 121.27(14) . . ?
C14 C15 C11 107.81(18) . . ?
C14 C15 C20 126.2(2) . . ?
C11 C15 C20 125.8(2) . . ?
C14 C15 U1 76.81(11) . . ?
C11 C15 U1 75.02(11) . . ?
C20 C15 U1 118.07(14) . . ?
N2 C21 N1 113.09(17) . . ?
N2 C21 N3 124.04(18) . . ?
N1 C21 N3 122.87(18) . . ?
N2 C21 U1 58.33(10) . . ?
N1 C21 U1 54.82(10) . . ?
N3 C21 U1 176.81(15) . . ?
N2 C22 C23 111.11(17) . . ?
C24 C23 C22 108.97(18) . . ?
N3 C24 C23 110.28(17) . . ?
N3 C25 C26 111.53(18) . . ?
C25 C26 C27 109.2(2) . . ?
N1 C27 C26 109.84(19) . . ?
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 2.486 . ?
U1 Cnt2 2.481 . ?
U1 N4 2.3162(18) . ?
U1 N1 2.3300(17) . ?
U1 N2 2.4124(15) . ?
U1 C5 2.7176(19) . ?
U1 C15 2.7342(18) . ?
U1 C11 2.7346(18) . ?
U1 C4 2.7374(19) . ?
U1 C12 2.7480(18) . ?
U1 C1 2.7510(18) . ?
U1 C14 2.7771(19) . ?
U1 C13 2.7944(19) . ?
U1 C2 2.797(2) . ?
U1 C3 2.809(2) . ?
U1 C21 2.8294(19) . ?
N1 C21 1.345(3) . ?
N1 C27 1.452(3) . ?
N2 C21 1.340(3) . ?
N2 C22 1.453(2) . ?
N3 C21 1.356(3) . ?
N3 C24 1.462(3) . ?
N3 C25 1.462(3) . ?
N4 N5 1.193(3) . ?
N5 N6 1.151(3) . ?
C1 C2 1.415(3) . ?
C1 C5 1.415(3) . ?
C1 C6 1.505(3) . ?
C2 C3 1.416(3) . ?
C2 C7 1.507(3) . ?
C3 C4 1.414(3) . ?
C3 C8 1.503(3) . ?
C4 C5 1.422(3) . ?
C4 C9 1.500(3) . ?
C5 C10 1.502(3) . ?
C11 C15 1.416(3) . ?
C11 C12 1.425(3) . ?
C11 C16 1.498(3) . ?
C12 C13 1.416(3) . ?
C12 C17 1.501(3) . ?
C13 C14 1.407(3) . ?
C13 C18 1.503(3) . ?
C14 C15 1.415(3) . ?
C14 C19 1.498(3) . ?
C15 C20 1.501(3) . ?
C22 C23 1.520(3) . ?
C23 C24 1.509(3) . ?
C25 C26 1.507(4) . ?
C26 C27 1.527(3) . ?
