#------------------------------------------------------------------------------
#$Date: 2017-03-04 03:39:05 +0200 (Sat, 04 Mar 2017) $
#$Revision: 192896 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/53/4345341.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_4345341
loop_
_publ_author_name
'Tatebe, Caleb J.'
'Zeller, Matthias'
'Bart, Suzanne C.'
_publ_section_title
;
 [2π+2π] Cycloaddition of Isocyanates to Uranium(IV) Imido Complexes for
 the Synthesis of U(IV) κ(2)-Ureato Compounds.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1956
_journal_page_last               1965
_journal_paper_doi               10.1021/acs.inorgchem.6b02547
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C42 H59 B2 N13 U, C4 H10 O'
_chemical_formula_sum            'C46 H69 B2 N13 O U'
_chemical_formula_weight         1079.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     patt
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 115.484(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.0622(4)
_cell_length_b                   20.1994(12)
_cell_length_c                   17.3817(9)
_cell_measurement_reflns_used    24929
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.778
_cell_measurement_theta_min      2.499
_cell_volume                     5090.8(4)
_computing_cell_refinement       'HKL3000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'Nonius Collect (Nonius, 1998)'
_computing_data_reduction        'HKL3000 (Otwinowski & Minor, 1997)'
_computing_structure_refinement
;  
SHELXL-2014/7 (Sheldrick, 2014), 
SHELXLE Rev714 (Hübschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.830
_diffrn_measurement_device_type  'Nonius Kappa CCD diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_unetI/netI     0.0744
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.830
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24929
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.830
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.778
_diffrn_reflns_theta_min         2.499
_diffrn_source                   'fine focus X-ray tube'
_exptl_absorpt_coefficient_mu    3.235
_exptl_absorpt_correction_T_max  0.511
_exptl_absorpt_correction_T_min  0.259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_description       needle
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.240
_refine_diff_density_max         2.202
_refine_diff_density_min         -2.781
_refine_diff_density_rms         0.208
_refine_ls_extinction_coef       0.00175(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         6602
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0385P)²+66.2343P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1390
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4833
_reflns_number_total             6602
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b02547_si_004.cif
_cod_data_source_block           cjt76_pl
_cod_database_code               4345341
_shelx_shelxl_version_number     2014/7
_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_min   0.247
_shelx_estimated_absorpt_t_max   0.511
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.0000 0.03893(2) 0.2500 0.03038(14) Uani 1 2 d S T P . .
N1 N 0.1535(4) -0.0765(3) 0.3970(3) 0.0355(12) Uani 1 1 d . . . . .
N2 N 0.0594(4) -0.0700(3) 0.3465(3) 0.0339(12) Uani 1 1 d . . . . .
N3 N 0.2277(4) -0.0107(3) 0.3161(4) 0.0402(14) Uani 1 1 d . . . . .
N4 N 0.1517(4) 0.0122(3) 0.2449(3) 0.0369(13) Uani 1 1 d . . . . .
N5 N 0.2051(4) 0.0407(3) 0.4394(3) 0.0357(12) Uani 1 1 d . . . . .
N6 N 0.1189(4) 0.0683(3) 0.4092(3) 0.0363(13) Uani 1 1 d . . . . .
N7 N 0.0000 0.1381(4) 0.2500 0.0333(17) Uani 1 2 d S T P . .
C1 C 0.2662(6) -0.1550(5) 0.5025(6) 0.062(2) Uani 1 1 d . . . . .
H1A H 0.3048 -0.1627 0.4725 0.092 Uiso 1 1 calc R U . . .
H1B H 0.2622 -0.1959 0.5312 0.092 Uiso 1 1 calc R U . . .
H1C H 0.2934 -0.1199 0.5449 0.092 Uiso 1 1 calc R U . . .
C2 C 0.1705(5) -0.1345(4) 0.4392(5) 0.0451(18) Uani 1 1 d . . . . .
C3 C 0.0889(5) -0.1669(4) 0.4172(5) 0.0463(18) Uani 1 1 d . . . . .
H3 H 0.0803 -0.2090 0.4372 0.056 Uiso 1 1 calc R U . . .
C4 C 0.0205(5) -0.1258(4) 0.3594(4) 0.0380(15) Uani 1 1 d . . . . .
C5 C -0.0802(5) -0.1396(4) 0.3164(5) 0.0457(18) Uani 1 1 d . . . . .
H5A H -0.1020 -0.1350 0.2546 0.068 Uiso 1 1 calc R U . . .
H5B H -0.1129 -0.1081 0.3364 0.068 Uiso 1 1 calc R U . . .
H5C H -0.0919 -0.1848 0.3297 0.068 Uiso 1 1 calc R U . . .
C6 C 0.3912(6) -0.0447(6) 0.3587(6) 0.078(4) Uani 1 1 d . . . . .
H6A H 0.4332 -0.0464 0.3313 0.118 Uiso 1 1 calc R U . . .
H6B H 0.3846 -0.0892 0.3780 0.118 Uiso 1 1 calc R U . . .
H6C H 0.4162 -0.0147 0.4078 0.118 Uiso 1 1 calc R U . . .
C7 C 0.2987(5) -0.0201(5) 0.2962(5) 0.052(2) Uani 1 1 d . . . . .
C8 C 0.2696(5) -0.0050(5) 0.2118(5) 0.055(2) Uani 1 1 d . . . . .
H8 H 0.3052 -0.0075 0.1801 0.066 Uiso 1 1 calc R U . . .
C9 C 0.1784(5) 0.0145(4) 0.1812(5) 0.0438(17) Uani 1 1 d . . . . .
C10 C 0.1122(6) 0.0332(5) 0.0925(5) 0.057(2) Uani 1 1 d . . . . .
H10A H 0.1169 0.0013 0.0521 0.086 Uiso 1 1 calc R U . . .
H10B H 0.1271 0.0776 0.0794 0.086 Uiso 1 1 calc R U . . .
H10C H 0.0492 0.0329 0.0879 0.086 Uiso 1 1 calc R U . . .
C11 C 0.3656(5) 0.0591(5) 0.5521(5) 0.061(2) Uani 1 1 d . . . . .
H11A H 0.3731 0.0155 0.5790 0.091 Uiso 1 1 calc R U . . .
H11B H 0.3975 0.0926 0.5958 0.091 Uiso 1 1 calc R U . . .
H11C H 0.3920 0.0583 0.5107 0.091 Uiso 1 1 calc R U . . .
C12 C 0.2653(5) 0.0758(4) 0.5075(4) 0.0443(18) Uani 1 1 d . . . . .
C13 C 0.2167(5) 0.1257(4) 0.5221(4) 0.0461(18) Uani 1 1 d . . . . .
H13 H 0.2403 0.1577 0.5664 0.055 Uiso 1 1 calc R U . . .
C14 C 0.1266(5) 0.1210(4) 0.4602(4) 0.0407(16) Uani 1 1 d . . . . .
C15 C 0.0485(6) 0.1649(4) 0.4488(5) 0.052(2) Uani 1 1 d . . . . .
H15A H 0.0648 0.2108 0.4435 0.078 Uiso 1 1 calc R U . . .
H15B H 0.0345 0.1608 0.4982 0.078 Uiso 1 1 calc R U . . .
H15C H -0.0058 0.1520 0.3971 0.078 Uiso 1 1 calc R U . . .
C16 C 0.0000 0.2063(6) 0.2500 0.042(2) Uani 1 2 d S T P . .
C17 C -0.0758(5) 0.2412(4) 0.2520(4) 0.0372(15) Uani 1 1 d . . . . .
C18 C -0.0745(6) 0.3099(4) 0.2506(4) 0.0471(18) Uani 1 1 d . . . . .
H18 H -0.1255 0.3341 0.2500 0.057 Uiso 1 1 calc R U . . .
C19 C 0.0000 0.3435(6) 0.2500 0.052(3) Uani 1 2 d S T P . .
H19 H 0.0000 0.3906 0.2500 0.063 Uiso 1 2 calc R U P . .
C20 C -0.1566(5) 0.2048(4) 0.2549(5) 0.0475(18) Uani 1 1 d . . . . .
H20 H -0.1357 0.1585 0.2738 0.057 Uiso 1 1 calc R U . . .
C21 C -0.2380(6) 0.2003(5) 0.1668(6) 0.061(2) Uani 1 1 d . . . . .
H21A H -0.2646 0.2444 0.1488 0.091 Uiso 1 1 calc R U . . .
H21B H -0.2849 0.1705 0.1694 0.091 Uiso 1 1 calc R U . . .
H21C H -0.2166 0.1830 0.1258 0.091 Uiso 1 1 calc R U . . .
C22 C -0.1896(7) 0.2340(6) 0.3181(6) 0.069(3) Uani 1 1 d . . . . .
H22A H -0.2173 0.2775 0.2979 0.103 Uiso 1 1 calc R U . . .
H22B H -0.1371 0.2386 0.3740 0.103 Uiso 1 1 calc R U . . .
H22C H -0.2357 0.2045 0.3228 0.103 Uiso 1 1 calc R U . . .
B1 B 0.2249(5) -0.0234(4) 0.4031(5) 0.0402(19) Uani 1 1 d . . . . .
O1 O 0.507(3) 0.1428(16) 0.1871(19) 0.157(7) Uani 0.5 1 d D U P A -1
C23 C 0.521(3) 0.126(2) 0.113(2) 0.148(8) Uani 0.5 1 d D U P A -1
H23A H 0.4775 0.0893 0.0866 0.178 Uiso 0.5 1 calc R U P A -1
H23B H 0.5833 0.1060 0.1366 0.178 Uiso 0.5 1 calc R U P A -1
C24 C 0.517(3) 0.1648(18) 0.042(3) 0.176(11) Uani 0.5 1 d D U P A -1
H24A H 0.5303 0.1364 0.0030 0.264 Uiso 0.5 1 calc R U P A -1
H24B H 0.4550 0.1837 0.0117 0.264 Uiso 0.5 1 calc R U P A -1
H24C H 0.5624 0.2006 0.0625 0.264 Uiso 0.5 1 calc R U P A -1
C25 C 0.501(6) 0.1296(15) 0.264(3) 0.141(7) Uani 0.5 1 d D U P A -1
H25A H 0.5564 0.1026 0.2965 0.169 Uiso 0.5 1 calc R U P A -1
H25B H 0.4483 0.0985 0.2463 0.169 Uiso 0.5 1 calc R U P A -1
C26 C 0.491(3) 0.1700(15) 0.329(3) 0.126(9) Uani 0.5 1 d D U P A -1
H26A H 0.4891 0.1412 0.3732 0.190 Uiso 0.5 1 calc R U P A -1
H26B H 0.5441 0.2000 0.3539 0.190 Uiso 0.5 1 calc R U P A -1
H26C H 0.4342 0.1958 0.3029 0.190 Uiso 0.5 1 calc R U P A -1
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'
B B 0.0013 0.0007 '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'
O O 0.0106 0.0060 '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
N7 U1 N4 102.29(14) . .
N7 U1 N4 102.29(14) . 2
N4 U1 N4 155.4(3) . 2
N7 U1 N6 77.14(13) . 2
N4 U1 N6 106.36(18) . 2
N4 U1 N6 79.23(17) 2 2
N7 U1 N6 77.14(13) . .
N4 U1 N6 79.23(17) . .
N4 U1 N6 106.36(18) 2 .
N6 U1 N6 154.3(3) 2 .
N7 U1 N2 145.15(12) . .
N4 U1 N2 76.03(18) . .
N4 U1 N2 83.80(17) 2 .
N6 U1 N2 137.32(17) 2 .
N6 U1 N2 68.29(17) . .
N7 U1 N2 145.15(12) . 2
N4 U1 N2 83.80(17) . 2
N4 U1 N2 76.03(18) 2 2
N6 U1 N2 68.29(17) 2 2
N6 U1 N2 137.32(17) . 2
N2 U1 N2 69.7(2) . 2
C2 N1 N2 109.7(6) . .
C2 N1 B1 126.7(6) . .
N2 N1 B1 123.5(6) . .
C4 N2 N1 105.7(5) . .
C4 N2 U1 136.2(4) . .
N1 N2 U1 118.1(4) . .
C7 N3 N4 109.7(6) . .
C7 N3 B1 127.8(6) . .
N4 N3 B1 122.5(5) . .
C9 N4 N3 105.8(6) . .
C9 N4 U1 132.2(5) . .
N3 N4 U1 122.0(4) . .
C12 N5 N6 110.1(6) . .
C12 N5 B1 127.1(6) . .
N6 N5 B1 122.7(5) . .
C14 N6 N5 106.0(5) . .
C14 N6 U1 132.5(4) . .
N5 N6 U1 117.5(4) . .
C16 N7 U1 180.0 . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N1 C2 C3 108.6(6) . .
N1 C2 C1 122.7(7) . .
C3 C2 C1 128.7(8) . .
C2 C3 C4 106.3(7) . .
C2 C3 H3 126.9 . .
C4 C3 H3 126.9 . .
N2 C4 C3 109.7(6) . .
N2 C4 C5 123.5(6) . .
C3 C4 C5 126.8(7) . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C7 C6 H6A 109.5 . .
C7 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C7 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
N3 C7 C8 108.0(7) . .
N3 C7 C6 123.2(8) . .
C8 C7 C6 128.8(7) . .
C7 C8 C9 107.0(7) . .
C7 C8 H8 126.5 . .
C9 C8 H8 126.5 . .
N4 C9 C8 109.5(7) . .
N4 C9 C10 121.2(7) . .
C8 C9 C10 129.2(7) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C12 C11 H11A 109.5 . .
C12 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C12 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
N5 C12 C13 107.3(6) . .
N5 C12 C11 122.4(7) . .
C13 C12 C11 130.2(7) . .
C12 C13 C14 107.1(6) . .
C12 C13 H13 126.4 . .
C14 C13 H13 126.4 . .
N6 C14 C13 109.4(6) . .
N6 C14 C15 123.3(7) . .
C13 C14 C15 127.3(7) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N7 C16 C17 119.8(5) . .
N7 C16 C17 119.8(5) . 2
C17 C16 C17 120.4(10) . 2
C18 C17 C16 118.5(8) . .
C18 C17 C20 120.4(7) . .
C16 C17 C20 121.1(7) . .
C19 C18 C17 120.7(8) . .
C19 C18 H18 119.6 . .
C17 C18 H18 119.6 . .
C18 C19 C18 121.1(11) . 2
C18 C19 H19 119.5 . .
C18 C19 H19 119.5 2 .
C17 C20 C22 113.9(7) . .
C17 C20 C21 111.9(6) . .
C22 C20 C21 109.3(7) . .
C17 C20 H20 107.1 . .
C22 C20 H20 107.1 . .
C21 C20 H20 107.1 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
N5 B1 N1 109.7(6) . .
N5 B1 N3 111.1(6) . .
N1 B1 N3 112.4(6) . .
C25 O1 C23 155(4) . .
O1 C23 C24 133(4) . .
O1 C23 H23A 104.1 . .
C24 C23 H23A 104.1 . .
O1 C23 H23B 104.1 . .
C24 C23 H23B 104.1 . .
H23A C23 H23B 105.5 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
O1 C25 C26 135(3) . .
O1 C25 H25A 103.4 . .
C26 C25 H25A 103.4 . .
O1 C25 H25B 103.4 . .
C26 C25 H25B 103.4 . .
H25A C25 H25B 105.2 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 N7 2.003(7) .
U1 N4 2.533(6) .
U1 N4 2.533(6) 2
U1 N6 2.666(5) 2
U1 N6 2.666(5) .
U1 N2 2.681(6) .
U1 N2 2.681(6) 2
N1 C2 1.346(9) .
N1 N2 1.390(7) .
N1 B1 1.541(11) .
N2 C4 1.354(9) .
N3 C7 1.340(9) .
N3 N4 1.391(8) .
N3 B1 1.555(10) .
N4 C9 1.350(9) .
N5 C12 1.362(9) .
N5 N6 1.370(8) .
N5 B1 1.532(10) .
N6 C14 1.357(9) .
N7 C16 1.377(13) .
C1 C2 1.512(10) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C3 1.365(11) .
C3 C4 1.398(10) .
C3 H3 0.9500 .
C4 C5 1.487(10) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 C7 1.499(12) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 C8 1.369(12) .
C8 C9 1.383(11) .
C8 H8 0.9500 .
C9 C10 1.497(11) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.495(11) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 C13 1.363(11) .
C13 C14 1.386(10) .
C13 H13 0.9500 .
C14 C15 1.478(10) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C17 1.420(9) .
C16 C17 1.420(9) 2
C17 C18 1.388(11) .
C17 C20 1.513(11) .
C18 C19 1.380(10) .
C18 H18 0.9500 .
C19 C18 1.380(10) 2
C19 H19 0.9500 .
C20 C22 1.528(11) .
C20 C21 1.529(11) .
C20 H20 1.0000 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
O1 C25 1.406(19) .
O1 C23 1.433(19) .
C23 C24 1.44(3) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C26 1.45(3) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C2 N1 N2 C4 -0.2(7) . .
B1 N1 N2 C4 -179.1(6) . .
C2 N1 N2 U1 -178.6(4) . .
B1 N1 N2 U1 2.5(8) . .
C7 N3 N4 C9 1.6(8) . .
B1 N3 N4 C9 -177.4(7) . .
C7 N3 N4 U1 -179.3(5) . .
B1 N3 N4 U1 1.7(8) . .
C12 N5 N6 C14 -0.4(8) . .
B1 N5 N6 C14 175.6(6) . .
C12 N5 N6 U1 160.1(5) . .
B1 N5 N6 U1 -23.9(8) . .
N2 N1 C2 C3 0.2(8) . .
B1 N1 C2 C3 179.1(7) . .
N2 N1 C2 C1 -177.3(7) . .
B1 N1 C2 C1 1.6(12) . .
N1 C2 C3 C4 -0.2(9) . .
C1 C2 C3 C4 177.2(8) . .
N1 N2 C4 C3 0.1(8) . .
U1 N2 C4 C3 178.1(5) . .
N1 N2 C4 C5 -179.3(7) . .
U1 N2 C4 C5 -1.3(11) . .
C2 C3 C4 N2 0.1(9) . .
C2 C3 C4 C5 179.4(7) . .
N4 N3 C7 C8 -1.3(9) . .
B1 N3 C7 C8 177.6(7) . .
N4 N3 C7 C6 -179.9(8) . .
B1 N3 C7 C6 -1.0(14) . .
N3 C7 C8 C9 0.5(10) . .
C6 C7 C8 C9 179.0(10) . .
N3 N4 C9 C8 -1.2(9) . .
U1 N4 C9 C8 179.8(5) . .
N3 N4 C9 C10 176.2(7) . .
U1 N4 C9 C10 -2.7(11) . .
C7 C8 C9 N4 0.5(10) . .
C7 C8 C9 C10 -176.7(9) . .
N6 N5 C12 C13 1.2(9) . .
B1 N5 C12 C13 -174.6(7) . .
N6 N5 C12 C11 -177.5(7) . .
B1 N5 C12 C11 6.7(12) . .
N5 C12 C13 C14 -1.5(9) . .
C11 C12 C13 C14 177.1(9) . .
N5 N6 C14 C13 -0.5(8) . .
U1 N6 C14 C13 -156.8(5) . .
N5 N6 C14 C15 179.7(7) . .
U1 N6 C14 C15 23.5(11) . .
C12 C13 C14 N6 1.2(9) . .
C12 C13 C14 C15 -179.0(8) . .
N7 C16 C17 C18 -179.0(4) . .
C17 C16 C17 C18 1.0(4) 2 .
N7 C16 C17 C20 0.5(7) . .
C17 C16 C17 C20 -179.5(7) 2 .
C16 C17 C18 C19 -2.1(9) . .
C20 C17 C18 C19 178.4(5) . .
C17 C18 C19 C18 1.1(5) . 2
C18 C17 C20 C22 -44.2(9) . .
C16 C17 C20 C22 136.3(6) . .
C18 C17 C20 C21 80.4(9) . .
C16 C17 C20 C21 -99.1(8) . .
C12 N5 B1 N1 126.7(7) . .
N6 N5 B1 N1 -48.6(8) . .
C12 N5 B1 N3 -108.5(8) . .
N6 N5 B1 N3 76.2(8) . .
C2 N1 B1 N5 -116.7(7) . .
N2 N1 B1 N5 62.1(8) . .
C2 N1 B1 N3 119.2(7) . .
N2 N1 B1 N3 -62.0(8) . .
C7 N3 B1 N5 119.0(8) . .
N4 N3 B1 N5 -62.2(8) . .
C7 N3 B1 N1 -117.7(8) . .
N4 N3 B1 N1 61.1(9) . .
C25 O1 C23 C24 177(8) . .
C23 O1 C25 C26 173(6) . .
