#------------------------------------------------------------------------------
#$Date: 2017-03-04 15:08:47 +0200 (Sat, 04 Mar 2017) $
#$Revision: 193415 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/51/4345186.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_4345186
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_sum            'C61 H72 B2 N14 O U'
_chemical_formula_weight         1276.97
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 118.130(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.5218(5)
_cell_length_b                   18.3754(5)
_cell_length_c                   18.9777(7)
_cell_measurement_reflns_used    43396
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.156
_cell_measurement_theta_min      6.788
_cell_volume                     5696.0(3)
_computing_cell_refinement       'HKL3000 (Otwinowski & Minor, 1997)'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type
'Rigaku Rapid II curved image plate diffractometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0889
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            43396
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.156
_diffrn_reflns_theta_min         6.788
_diffrn_source                   'microfocus X-ray tube'
_exptl_absorpt_coefficient_mu    8.451
_exptl_absorpt_correction_T_max  0.406
_exptl_absorpt_correction_T_min  0.291
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_description       plate
_exptl_crystal_F_000             2584
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.130
_refine_diff_density_max         2.358
_refine_diff_density_min         -2.198
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.218
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         5408
_refine_ls_number_restraints     142
_refine_ls_restrained_S_all      1.206
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0464
_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)+129.2842P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1187
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5380
_reflns_number_total             5408
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b02547_si_005.cif
_cod_data_source_block           CT996b
_cod_depositor_comments
'Adding full bibliography for 4345183--4345186.cif.'
_cod_original_cell_volume        5696.1(3)
_cod_database_code               4345186
_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   0.270
_shelx_estimated_absorpt_t_max   0.406
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 0.35009(2) 0.2500 0.02015(11) Uani 1 2 d S T P . .
O1 O 0.0000 0.1276(4) 0.2500 0.0386(18) Uani 1 2 d S T P . .
N1 N 0.1439(3) 0.3918(3) 0.3025(3) 0.0270(13) Uani 1 1 d . . . . .
N2 N 0.1747(4) 0.4040(3) 0.2509(4) 0.0290(13) Uani 1 1 d . . . . .
N3 N -0.0025(3) 0.4684(3) 0.1688(4) 0.0264(12) Uani 1 1 d . . . . .
N4 N 0.0552(3) 0.4704(3) 0.1414(4) 0.0276(13) Uani 1 1 d . . . . .
N5 N 0.0013(4) 0.3167(3) 0.1193(4) 0.0262(12) Uani 1 1 d . . . . .
N6 N 0.0739(4) 0.3385(3) 0.1201(4) 0.0290(13) Uani 1 1 d . . . . .
C1 C 0.1954(5) 0.3947(5) 0.4495(4) 0.0354(18) Uani 1 1 d . . . . .
H1A H 0.1389 0.3796 0.4331 0.053 Uiso 1 1 calc R U . . .
H1B H 0.2059 0.4417 0.4770 0.053 Uiso 1 1 calc R U . . .
H1C H 0.2333 0.3582 0.4858 0.053 Uiso 1 1 calc R U . . .
C2 C 0.2076(4) 0.4016(4) 0.3778(4) 0.0298(16) Uani 1 1 d . . . . .
C3 C 0.2767(4) 0.4200(4) 0.3728(4) 0.0318(16) Uani 1 1 d . . . . .
H3 H 0.3293 0.4296 0.4162 0.038 Uiso 1 1 calc R U . . .
C4 C 0.2556(4) 0.4218(4) 0.2930(5) 0.0351(18) Uani 1 1 d . . . . .
C5 C 0.3079(5) 0.4389(6) 0.2540(5) 0.048(2) Uani 1 1 d . . . . .
H5A H 0.3006 0.4009 0.2148 0.072 Uiso 1 1 calc R U . . .
H5B H 0.3656 0.4407 0.2947 0.072 Uiso 1 1 calc R U . . .
H5C H 0.2917 0.4861 0.2269 0.072 Uiso 1 1 calc R U . . .
C6 C -0.1097(5) 0.5556(4) 0.1656(5) 0.0387(18) Uani 1 1 d . . . . .
H6A H -0.1050 0.6078 0.1776 0.058 Uiso 1 1 calc R U . . .
H6B H -0.1053 0.5283 0.2118 0.058 Uiso 1 1 calc R U . . .
H6C H -0.1627 0.5457 0.1192 0.058 Uiso 1 1 calc R U . . .
C7 C -0.0421(5) 0.5328(4) 0.1477(5) 0.0327(17) Uani 1 1 d . . . . .
C8 C -0.0106(5) 0.5748(4) 0.1090(5) 0.042(2) Uani 1 1 d . . . . .
H8 H -0.0274 0.6227 0.0892 0.050 Uiso 1 1 calc R U . . .
C9 C 0.0501(5) 0.5345(5) 0.1041(5) 0.0400(19) Uani 1 1 d . . . . .
C10 C 0.1013(5) 0.5534(6) 0.0648(6) 0.053(3) Uani 1 1 d . . . . .
H10A H 0.0962 0.5151 0.0268 0.080 Uiso 1 1 calc R U . . .
H10B H 0.1588 0.5579 0.1056 0.080 Uiso 1 1 calc R U . . .
H10C H 0.0826 0.5998 0.0363 0.080 Uiso 1 1 calc R U . . .
C11 C -0.1044(5) 0.2216(4) 0.0491(5) 0.0375(18) Uani 1 1 d . . . . .
H11A H -0.1371 0.2138 -0.0086 0.056 Uiso 1 1 calc R U . . .
H11B H -0.1365 0.2497 0.0685 0.056 Uiso 1 1 calc R U . . .
H11C H -0.0896 0.1745 0.0764 0.056 Uiso 1 1 calc R U . . .
C12 C -0.0290(5) 0.2623(4) 0.0655(4) 0.0304(16) Uani 1 1 d . . . . .
C13 C 0.0219(5) 0.2499(4) 0.0311(5) 0.0383(19) Uani 1 1 d . . . . .
H13 H 0.0136 0.2152 -0.0091 0.046 Uiso 1 1 calc R U . . .
C14 C 0.0864(5) 0.2977(4) 0.0668(5) 0.0346(18) Uani 1 1 d . . . . .
C15 C 0.1611(6) 0.3046(6) 0.0574(6) 0.055(2) Uani 1 1 d . . . . .
H15A H 0.1625 0.2652 0.0233 0.082 Uiso 1 1 calc R U . . .
H15B H 0.2097 0.3015 0.1100 0.082 Uiso 1 1 calc R U . . .
H15C H 0.1607 0.3516 0.0329 0.082 Uiso 1 1 calc R U . . .
C16 C 0.0000 0.1946(6) 0.2500 0.029(2) Uani 1 2 d DS TU P A .
N7A N 0.0681(8) 0.2394(9) 0.2642(10) 0.0200(16) Uani 0.5 1 d D U P A 1
C17A C 0.1399(10) 0.2120(19) 0.2659(18) 0.029(3) Uani 0.5 1 d D U P A 1
C18A C 0.1380(12) 0.1625(18) 0.2087(17) 0.031(4) Uani 0.5 1 d D U P A 1
H18A H 0.0869 0.1431 0.1703 0.037 Uiso 0.5 1 calc R U P A 1
C19A C 0.2094(11) 0.1413(12) 0.2068(13) 0.034(4) Uani 0.5 1 d D U P A 1
H19A H 0.2063 0.1064 0.1685 0.040 Uiso 0.5 1 calc R U P A 1
C20A C 0.2844(11) 0.1701(9) 0.2596(11) 0.037(3) Uani 0.5 1 d D U P A 1
H20A H 0.3326 0.1570 0.2569 0.045 Uiso 0.5 1 calc R U P A 1
C21A C 0.2874(10) 0.2184(9) 0.3163(11) 0.038(3) Uani 0.5 1 d D U P A 1
H21A H 0.3387 0.2381 0.3538 0.045 Uiso 0.5 1 calc R U P A 1
C22A C 0.2161(10) 0.2392(11) 0.3200(12) 0.033(3) Uani 0.5 1 d D U P A 1
H22A H 0.2201 0.2724 0.3601 0.039 Uiso 0.5 1 calc R U P A 1
N7B N 0.0681(8) 0.2393(9) 0.2767(10) 0.0200(16) Uani 0.5 1 d D . P A 2
C17B C 0.1348(10) 0.2062(19) 0.2732(18) 0.029(3) Uani 0.5 1 d D . P A 2
C18B C 0.1270(12) 0.1558(18) 0.2144(17) 0.031(4) Uani 0.5 1 d D . P A 2
H18B H 0.0742 0.1411 0.1748 0.037 Uiso 0.5 1 calc R U P A 2
C19B C 0.1969(11) 0.1272(12) 0.2138(13) 0.034(4) Uani 0.5 1 d D . P A 2
H19B H 0.1908 0.0942 0.1728 0.040 Uiso 0.5 1 calc R U P A 2
C20B C 0.2742(11) 0.1461(9) 0.2717(11) 0.037(3) Uani 0.5 1 d D . P A 2
H20B H 0.3210 0.1261 0.2708 0.045 Uiso 0.5 1 calc R U P A 2
C21B C 0.2833(10) 0.1944(9) 0.3313(11) 0.038(3) Uani 0.5 1 d D . P A 2
H21B H 0.3365 0.2077 0.3714 0.045 Uiso 0.5 1 calc R U P A 2
C22B C 0.2134(10) 0.2238(11) 0.3323(12) 0.033(3) Uani 0.5 1 d D . P A 2
H22B H 0.2201 0.2561 0.3740 0.039 Uiso 0.5 1 calc R U P A 2
C23 C 0.3825(6) 0.4988(5) 0.1218(6) 0.048(2) Uani 1 1 d . . . . .
H23 H 0.3752 0.5268 0.1600 0.058 Uiso 1 1 calc R U . . .
C24 C 0.3195(6) 0.4565(5) 0.0690(6) 0.056(3) Uani 1 1 d . . . . .
H24 H 0.2694 0.4549 0.0714 0.067 Uiso 1 1 calc R U . . .
C25 C 0.3282(7) 0.4170(5) 0.0135(7) 0.066(3) Uani 1 1 d . . . . .
H25 H 0.2842 0.3879 -0.0234 0.079 Uiso 1 1 calc R U . . .
C26 C 0.4008(8) 0.4190(6) 0.0108(6) 0.083(5) Uani 1 1 d . . . . .
H26 H 0.4069 0.3907 -0.0280 0.099 Uiso 1 1 calc R U . . .
C27 C 0.4660(7) 0.4620(7) 0.0641(7) 0.073(4) Uani 1 1 d . . . . .
H27 H 0.5159 0.4638 0.0614 0.088 Uiso 1 1 calc R U . . .
C28 C 0.4563(6) 0.5018(6) 0.1209(6) 0.055(2) Uani 1 1 d . . . . .
H28 H 0.4999 0.5308 0.1586 0.065 Uiso 1 1 calc R U . . .
C29 C 0.4628(10) 0.2512(9) 0.3048(9) 0.068(5) Uani 0.5 1 d G U P B -1
H29 H 0.4450 0.2337 0.3411 0.082 Uiso 0.5 1 calc R U P B -1
C30 C 0.4060(9) 0.2660(10) 0.2261(10) 0.073(6) Uani 0.5 1 d G U P B -1
H30 H 0.3493 0.2586 0.2086 0.087 Uiso 0.5 1 calc R U P B -1
C31 C 0.4321(11) 0.2916(10) 0.1729(8) 0.074(6) Uani 0.5 1 d G U P B -1
H31 H 0.3932 0.3017 0.1191 0.088 Uiso 0.5 1 calc R U P B -1
C32 C 0.5150(12) 0.3024(11) 0.1985(10) 0.091(8) Uani 0.5 1 d G U P B -1
H32 H 0.5328 0.3199 0.1622 0.109 Uiso 0.5 1 calc R U P B -1
C33 C 0.5719(9) 0.2877(11) 0.2773(11) 0.088(10) Uani 0.5 1 d G U P B -1
H33 H 0.6286 0.2951 0.2947 0.106 Uiso 0.5 1 calc R U P B -1
C34 C 0.5458(9) 0.2621(9) 0.3304(9) 0.064(6) Uani 0.5 1 d G U P B -1
H34 H 0.5846 0.2520 0.3842 0.077 Uiso 0.5 1 calc R U P B -1
B1 B 0.1189(5) 0.4102(5) 0.1585(5) 0.0282(17) Uani 1 1 d . . . . .
H1 H 0.1537 0.4241 0.1334 0.034 Uiso 1 1 calc R U . . .
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'
B B 0.0090 0.0039 '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'
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
N7B U1 N7B 57.5(5) . 2
N7A U1 N7A 59.4(5) . 2
N7B U1 N1 79.2(3) . .
N7B U1 N1 136.7(3) 2 .
N7A U1 N1 78.7(3) . .
N7A U1 N1 137.1(3) 2 .
N7B U1 N1 136.7(3) . 2
N7B U1 N1 79.2(3) 2 2
N7A U1 N1 137.0(3) . 2
N7A U1 N1 78.7(3) 2 2
N1 U1 N1 144.1(3) . 2
N7B U1 N5 80.3(4) . 2
N7B U1 N5 75.5(4) 2 2
N7A U1 N5 86.0(4) . 2
N7A U1 N5 69.8(4) 2 2
N1 U1 N5 100.52(18) . 2
N1 U1 N5 87.99(19) 2 2
N7B U1 N5 75.5(4) . .
N7B U1 N5 80.3(4) 2 .
N7A U1 N5 69.8(4) . .
N7A U1 N5 86.0(4) 2 .
N1 U1 N5 87.99(19) . .
N1 U1 N5 100.52(18) 2 .
N5 U1 N5 152.4(3) 2 .
N7B U1 N3 137.1(4) . 2
N7B U1 N3 134.8(4) 2 2
N7A U1 N3 141.6(4) . 2
N7A U1 N3 129.8(4) 2 2
N1 U1 N3 78.01(18) . 2
N1 U1 N3 72.66(18) 2 2
N5 U1 N3 68.89(18) 2 2
N5 U1 N3 138.75(18) . 2
N7B U1 N3 134.8(4) . .
N7B U1 N3 137.1(4) 2 .
N7A U1 N3 129.8(4) . .
N7A U1 N3 141.6(4) 2 .
N1 U1 N3 72.66(18) . .
N1 U1 N3 78.02(18) 2 .
N5 U1 N3 138.75(18) 2 .
N5 U1 N3 68.89(18) . .
N3 U1 N3 69.9(3) 2 .
N7B U1 C16 28.7(3) . .
N7B U1 C16 28.7(3) 2 .
N7A U1 C16 29.7(3) . .
N7A U1 C16 29.7(3) 2 .
N1 U1 C16 107.97(13) . .
N1 U1 C16 107.96(13) 2 .
N5 U1 C16 76.18(13) 2 .
N5 U1 C16 76.17(13) . .
N3 U1 C16 145.05(13) 2 .
N3 U1 C16 145.05(13) . .
N2 N1 C2 106.2(6) . .
N2 N1 U1 119.6(4) . .
C2 N1 U1 133.9(5) . .
C4 N2 N1 109.5(6) . .
C4 N2 B1 127.1(6) . .
N1 N2 B1 122.5(6) . .
C7 N3 N4 105.7(6) . .
C7 N3 U1 138.5(5) . .
N4 N3 U1 115.7(4) . .
C9 N4 N3 110.1(6) . .
C9 N4 B1 126.4(6) . .
N3 N4 B1 123.3(6) . .
C12 N5 N6 106.0(6) . .
C12 N5 U1 136.0(5) . .
N6 N5 U1 111.7(4) . .
C14 N6 N5 109.5(6) . .
C14 N6 B1 125.2(6) . .
N5 N6 B1 123.4(6) . .
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 109.6(7) . .
N1 C2 C1 121.0(6) . .
C3 C2 C1 129.4(7) . .
C2 C3 C4 107.0(6) . .
C2 C3 H3 126.5 . .
C4 C3 H3 126.5 . .
N2 C4 C3 107.7(6) . .
N2 C4 C5 123.0(7) . .
C3 C4 C5 129.3(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 110.1(7) . .
N3 C7 C6 124.8(7) . .
C8 C7 C6 125.0(7) . .
C7 C8 C9 107.5(7) . .
C7 C8 H8 126.3 . .
C9 C8 H8 126.3 . .
N4 C9 C8 106.6(7) . .
N4 C9 C10 124.0(8) . .
C8 C9 C10 129.4(8) . .
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 110.1(7) . .
N5 C12 C11 123.3(7) . .
C13 C12 C11 126.6(7) . .
C14 C13 C12 106.7(7) . .
C14 C13 H13 126.7 . .
C12 C13 H13 126.7 . .
N6 C14 C13 107.7(7) . .
N6 C14 C15 122.5(8) . .
C13 C14 C15 129.7(8) . .
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 . .
O1 C16 N7B 126.3(8) . .
O1 C16 N7B 126.3(8) . 2
N7B C16 N7B 107.3(16) . 2
O1 C16 N7A 125.4(8) . .
O1 C16 N7A 125.4(8) . 2
N7A C16 N7A 109.2(15) . 2
O1 C16 U1 180.0 . .
N7B C16 U1 53.7(8) . .
N7B C16 U1 53.7(8) 2 .
N7A C16 U1 54.6(8) . .
N7A C16 U1 54.6(8) 2 .
C17A N7A C16 122.7(17) . .
C17A N7A U1 140.0(17) . .
C16 N7A U1 95.7(8) . .
C22A C17A C18A 116.8(13) . .
C22A C17A N7A 120.4(14) . .
C18A C17A N7A 122.4(14) . .
C19A C18A C17A 121.5(14) . .
C19A C18A H18A 119.3 . .
C17A C18A H18A 119.3 . .
C20A C19A C18A 121.1(14) . .
C20A C19A H19A 119.5 . .
C18A C19A H19A 119.5 . .
C21A C20A C19A 118.2(14) . .
C21A C20A H20A 120.9 . .
C19A C20A H20A 120.9 . .
C20A C21A C22A 121.4(14) . .
C20A C21A H21A 119.3 . .
C22A C21A H21A 119.3 . .
C17A C22A C21A 121.0(13) . .
C17A C22A H22A 119.5 . .
C21A C22A H22A 119.5 . .
C16 N7B C17B 113.2(15) . .
C16 N7B U1 97.6(8) . .
C17B N7B U1 140.2(19) . .
C22B C17B C18B 117.9(13) . .
C22B C17B N7B 118.1(13) . .
C18B C17B N7B 124.0(14) . .
C19B C18B C17B 120.3(14) . .
C19B C18B H18B 119.8 . .
C17B C18B H18B 119.8 . .
C20B C19B C18B 121.0(14) . .
C20B C19B H19B 119.5 . .
C18B C19B H19B 119.5 . .
C19B C20B C21B 119.7(14) . .
C19B C20B H20B 120.2 . .
C21B C20B H20B 120.2 . .
C20B C21B C22B 119.8(14) . .
C20B C21B H21B 120.1 . .
C22B C21B H21B 120.1 . .
C17B C22B C21B 121.2(13) . .
C17B C22B H22B 119.4 . .
C21B C22B H22B 119.4 . .
C24 C23 C28 121.6(9) . .
C24 C23 H23 119.2 . .
C28 C23 H23 119.2 . .
C25 C24 C23 120.2(10) . .
C25 C24 H24 119.9 . .
C23 C24 H24 119.9 . .
C24 C25 C26 119.7(10) . .
C24 C25 H25 120.1 . .
C26 C25 H25 120.1 . .
C25 C26 C27 121.0(10) . .
C25 C26 H26 119.5 . .
C27 C26 H26 119.5 . .
C28 C27 C26 118.6(11) . .
C28 C27 H27 120.7 . .
C26 C27 H27 120.7 . .
C23 C28 C27 118.9(10) . .
C23 C28 H28 120.6 . .
C27 C28 H28 120.6 . .
C30 C29 C34 120.0 . .
C30 C29 H29 120.0 . .
C34 C29 H29 120.0 . .
C31 C30 C29 120.0 . .
C31 C30 H30 120.0 . .
C29 C30 H30 120.0 . .
C30 C31 C32 120.0 . .
C30 C31 H31 120.0 . .
C32 C31 H31 120.0 . .
C33 C32 C31 120.0 . .
C33 C32 H32 120.0 . .
C31 C32 H32 120.0 . .
C32 C33 C34 120.0 . .
C32 C33 H33 120.0 . .
C34 C33 H33 120.0 . .
C33 C34 C29 120.0 . .
C33 C34 H34 120.0 . .
C29 C34 H34 120.0 . .
N4 B1 N6 109.0(6) . .
N4 B1 N2 109.0(6) . .
N6 B1 N2 113.0(6) . .
N4 B1 H1 108.6 . .
N6 B1 H1 108.6 . .
N2 B1 H1 108.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 N7B 2.321(17) .
U1 N7B 2.321(17) 2
U1 N7A 2.340(17) .
U1 N7A 2.340(17) 2
U1 N1 2.485(6) .
U1 N1 2.485(6) 2
U1 N5 2.565(6) 2
U1 N5 2.565(6) .
U1 N3 2.651(6) 2
U1 N3 2.651(6) .
U1 C16 2.857(11) .
O1 C16 1.231(13) .
N1 N2 1.366(8) .
N1 C2 1.369(9) .
N2 C4 1.365(9) .
N2 B1 1.563(10) .
N3 C7 1.351(9) .
N3 N4 1.392(8) .
N4 C9 1.354(9) .
N4 B1 1.537(10) .
N5 C12 1.348(9) .
N5 N6 1.396(8) .
N6 C14 1.363(9) .
N6 B1 1.546(11) .
C1 C2 1.488(10) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C3 1.370(10) .
C3 C4 1.373(11) .
C3 H3 0.9500 .
C4 C5 1.504(10) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 C7 1.503(11) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 C8 1.370(11) .
C8 C9 1.387(12) .
C8 H8 0.9500 .
C9 C10 1.497(11) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.481(11) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 C13 1.395(11) .
C13 C14 1.375(12) .
C13 H13 0.9500 .
C14 C15 1.483(11) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 N7B 1.386(12) .
C16 N7B 1.386(12) 2
C16 N7A 1.422(12) .
C16 N7A 1.422(12) 2
N7A C17A 1.409(13) .
C17A C22A 1.389(15) .
C17A C18A 1.404(14) .
C18A C19A 1.395(15) .
C18A H18A 0.9500 .
C19A C20A 1.380(16) .
C19A H19A 0.9500 .
C20A C21A 1.375(16) .
C20A H20A 0.9500 .
C21A C22A 1.409(15) .
C21A H21A 0.9500 .
C22A H22A 0.9500 .
N7B C17B 1.406(13) .
C17B C22B 1.394(15) .
C17B C18B 1.405(14) .
C18B C19B 1.401(15) .
C18B H18B 0.9500 .
C19B C20B 1.377(16) .
C19B H19B 0.9500 .
C20B C21B 1.382(16) .
C20B H20B 0.9500 .
C21B C22B 1.411(15) .
C21B H21B 0.9500 .
C22B H22B 0.9500 .
C23 C24 1.367(13) .
C23 C28 1.376(12) .
C23 H23 0.9500 .
C24 C25 1.349(15) .
C24 H24 0.9500 .
C25 C26 1.371(18) .
C25 H25 0.9500 .
C26 C27 1.398(17) .
C26 H26 0.9500 .
C27 C28 1.382(14) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 C30 1.3900 .
C29 C34 1.3900 .
C29 H29 0.9500 .
C30 C31 1.3900 .
C30 H30 0.9500 .
C31 C32 1.3900 .
C31 H31 0.9500 .
C32 C33 1.3900 .
C32 H32 0.9500 .
C33 C34 1.3900 .
C33 H33 0.9500 .
C34 H34 0.9500 .
B1 H1 1.0000 .
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
C2 N1 N2 C4 -0.7(8) .
U1 N1 N2 C4 -176.1(5) .
C2 N1 N2 B1 -170.2(7) .
U1 N1 N2 B1 14.4(8) .
C7 N3 N4 C9 -0.4(8) .
U1 N3 N4 C9 -177.4(5) .
C7 N3 N4 B1 174.9(7) .
U1 N3 N4 B1 -2.0(8) .
C12 N5 N6 C14 0.4(7) .
U1 N5 N6 C14 157.1(5) .
C12 N5 N6 B1 165.7(6) .
U1 N5 N6 B1 -37.6(7) .
N2 N1 C2 C3 0.3(8) .
U1 N1 C2 C3 174.8(5) .
N2 N1 C2 C1 178.2(7) .
U1 N1 C2 C1 -7.3(11) .
N1 C2 C3 C4 0.1(9) .
C1 C2 C3 C4 -177.5(8) .
N1 N2 C4 C3 0.8(9) .
B1 N2 C4 C3 169.7(7) .
N1 N2 C4 C5 -179.7(8) .
B1 N2 C4 C5 -10.8(13) .
C2 C3 C4 N2 -0.6(9) .
C2 C3 C4 C5 180.0(9) .
N4 N3 C7 C8 -0.5(9) .
U1 N3 C7 C8 175.3(6) .
N4 N3 C7 C6 -179.4(7) .
U1 N3 C7 C6 -3.5(12) .
N3 C7 C8 C9 1.3(10) .
C6 C7 C8 C9 -179.9(8) .
N3 N4 C9 C8 1.2(9) .
B1 N4 C9 C8 -174.0(7) .
N3 N4 C9 C10 -177.6(8) .
B1 N4 C9 C10 7.2(13) .
C7 C8 C9 N4 -1.5(10) .
C7 C8 C9 C10 177.2(9) .
N6 N5 C12 C13 -1.0(8) .
U1 N5 C12 C13 -149.1(6) .
N6 N5 C12 C11 177.3(6) .
U1 N5 C12 C11 29.1(11) .
N5 C12 C13 C14 1.3(9) .
C11 C12 C13 C14 -176.9(7) .
N5 N6 C14 C13 0.4(8) .
B1 N6 C14 C13 -164.6(6) .
N5 N6 C14 C15 -176.1(7) .
B1 N6 C14 C15 19.0(11) .
C12 C13 C14 N6 -1.0(9) .
C12 C13 C14 C15 175.1(8) .
O1 C16 N7A C17A 12(2) .
N7A C16 N7A C17A -168(2) 2
U1 C16 N7A C17A -168(2) .
O1 C16 N7A U1 180.000(0) .
N7A C16 N7A U1 0.002(1) 2
C16 N7A C17A C22A -143(2) .
U1 N7A C17A C22A 56(4) .
C16 N7A C17A C18A 44(4) .
U1 N7A C17A C18A -117(3) .
C22A C17A C18A C19A 1(5) .
N7A C17A C18A C19A 174(3) .
C17A C18A C19A C20A -2(4) .
C18A C19A C20A C21A 2(3) .
C19A C20A C21A C22A -1(3) .
C18A C17A C22A C21A 1(4) .
N7A C17A C22A C21A -173(3) .
C20A C21A C22A C17A 0(3) .
O1 C16 N7B C17B 26(2) .
N7B C16 N7B C17B -154(2) 2
U1 C16 N7B C17B -154(2) .
O1 C16 N7B U1 180.000(0) .
N7B C16 N7B U1 0.002(1) 2
C16 N7B C17B C22B -146(2) .
U1 N7B C17B C22B 76(4) .
C16 N7B C17B C18B 33(4) .
U1 N7B C17B C18B -104(3) .
C22B C17B C18B C19B -3(5) .
N7B C17B C18B C19B 178(3) .
C17B C18B C19B C20B 2(4) .
C18B C19B C20B C21B 0(3) .
C19B C20B C21B C22B 0(3) .
C18B C17B C22B C21B 3(4) .
N7B C17B C22B C21B -178(3) .
C20B C21B C22B C17B -1(3) .
C28 C23 C24 C25 -0.9(16) .
C23 C24 C25 C26 0.6(16) .
C24 C25 C26 C27 -0.6(18) .
C25 C26 C27 C28 1.0(18) .
C24 C23 C28 C27 1.2(16) .
C26 C27 C28 C23 -1.2(17) .
C34 C29 C30 C31 0.0 .
C29 C30 C31 C32 0.0 .
C30 C31 C32 C33 0.0 .
C31 C32 C33 C34 0.0 .
C32 C33 C34 C29 0.0 .
C30 C29 C34 C33 0.0 .
C9 N4 B1 N6 -122.8(8) .
N3 N4 B1 N6 62.6(8) .
C9 N4 B1 N2 113.4(8) .
N3 N4 B1 N2 -61.1(8) .
C14 N6 B1 N4 124.1(7) .
N5 N6 B1 N4 -38.8(8) .
C14 N6 B1 N2 -114.5(7) .
N5 N6 B1 N2 82.5(8) .
C4 N2 B1 N4 -111.5(8) .
N1 N2 B1 N4 56.1(9) .
C4 N2 B1 N6 127.2(8) .
N1 N2 B1 N6 -65.2(9) .
