#------------------------------------------------------------------------------
#$Date: 2016-03-21 19:18:39 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178844 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/98/4109843.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_4109843
loop_
_publ_author_name
'Stosh A. Kozimor'
'Bart M. Bartlett'
'Jeffrey D. Rinehart'
'Jeffrey R. Long'
_publ_section_title
;
 Magnetic Exchange Coupling in Chloride-Bridged 5f-3d Heterometallic
 Complexes Generated via Insertion into a Uranium(IV) Dimethylpyrazolate
 Dimer
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10672
_journal_page_last               10674
_journal_paper_doi               10.1021/ja0725044
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C29 H37.33 N10.67 U1.33'
_chemical_formula_weight         852.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.531(2)
_cell_angle_beta                 96.811(2)
_cell_angle_gamma                114.129(2)
_cell_formula_units_Z            3
_cell_length_a                   11.7663(13)
_cell_length_b                   11.9389(13)
_cell_length_c                   19.363(2)
_cell_measurement_reflns_used    1733
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      20.31
_cell_measurement_theta_min      2.23
_cell_volume                     2456.4(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0954
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14468
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.06
_exptl_absorpt_coefficient_mu    6.632
_exptl_absorpt_correction_T_max  0.6539
_exptl_absorpt_correction_T_min  0.4793
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_meas      0
_exptl_crystal_description       rod
_exptl_crystal_F_000             1226
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.549
_refine_diff_density_min         -0.975
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         8552
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0441
_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)+(0.0201P)²+0.0637P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.0992
_reflns_number_gt                5928
_reflns_number_total             8552
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0725044si20070410_071842.cif
_cod_data_source_block           sak18a
_cod_database_code               4109843
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
U1 U 0.57304(3) 0.33408(3) 0.281945(16) 0.02070(11) Uani 1 1 d .
U2 U 0.25152(3) 0.08757(3) 0.181716(16) 0.02038(11) Uani 1 1 d .
N2 N 0.5036(7) 0.1536(7) 0.1949(3) 0.0241(18) Uani 1 1 d .
N1 N 0.4809(8) 0.2421(7) 0.1578(4) 0.0290(19) Uani 1 1 d .
N3 N 0.3390(7) 0.1767(6) 0.3042(4) 0.0217(17) Uani 1 1 d .
N4 N 0.3312(7) 0.2754(6) 0.2692(4) 0.0222(17) Uani 1 1 d .
N5 N 0.6125(7) 0.3117(7) 0.4022(4) 0.0257(18) Uani 1 1 d .
N6 N 0.6052(7) 0.2058(7) 0.3694(4) 0.0266(18) Uani 1 1 d .
N9 N 0.7929(7) 0.4139(7) 0.2972(4) 0.0273(18) Uani 1 1 d .
N10 N 0.7588(7) 0.4018(6) 0.2265(4) 0.0260(18) Uani 1 1 d .
N7 N 0.5664(7) 0.5206(7) 0.2454(4) 0.0290(19) Uani 1 1 d .
N8 N 0.5925(7) 0.5332(6) 0.3177(4) 0.0282(18) Uani 1 1 d .
N12 N 0.2003(7) 0.2058(7) 0.0960(4) 0.0257(18) Uani 1 1 d .
N11 N 0.1974(7) 0.1007(7) 0.0620(4) 0.0263(18) Uani 1 1 d .
N14 N 0.2502(7) -0.1053(7) 0.1452(4) 0.0232(17) Uani 1 1 d .
N13 N 0.2776(7) -0.0928(7) 0.2161(4) 0.0271(18) Uani 1 1 d .
N15 N 0.0556(7) -0.0312(7) 0.2121(4) 0.0291(19) Uani 1 1 d .
N16 N 0.0634(7) 0.0844(7) 0.2187(4) 0.0269(18) Uani 1 1 d .
C1 C 0.5091(9) 0.2317(9) 0.0927(5) 0.028(2) Uani 1 1 d .
C2 C 0.5481(10) 0.1372(10) 0.0872(5) 0.043(3) Uani 1 1 d .
H2A H 0.5723 0.1098 0.0472 0.052 Uiso 1 1 calc R
C3 C 0.5445(9) 0.0913(8) 0.1520(5) 0.029(2) Uani 1 1 d .
C4 C 0.4964(10) 0.3147(10) 0.0395(5) 0.045(3) Uani 1 1 d .
H4A H 0.4662 0.3719 0.0596 0.068 Uiso 1 1 calc R
H4B H 0.4361 0.2656 -0.0008 0.068 Uiso 1 1 calc R
H4C H 0.5784 0.3614 0.0245 0.068 Uiso 1 1 calc R
C5 C 0.5758(11) -0.0132(10) 0.1764(6) 0.049(3) Uani 1 1 d .
H5A H 0.5637 -0.0233 0.2255 0.073 Uiso 1 1 calc R
H5B H 0.6636 0.0054 0.1717 0.073 Uiso 1 1 calc R
H5C H 0.5204 -0.0895 0.1480 0.073 Uiso 1 1 calc R
C6 C 0.3023(8) 0.1808(8) 0.3678(4) 0.022(2) Uani 1 1 d .
C7 C 0.2725(8) 0.2818(8) 0.3746(4) 0.025(2) Uani 1 1 d .
H7A H 0.2459 0.3079 0.4141 0.030 Uiso 1 1 calc R
C8 C 0.2891(8) 0.3363(8) 0.3125(5) 0.026(2) Uani 1 1 d .
C10 C 0.2692(9) 0.4460(8) 0.2891(5) 0.031(2) Uani 1 1 d .
H10A H 0.2890 0.4596 0.2415 0.047 Uiso 1 1 calc R
H10B H 0.3242 0.5187 0.3205 0.047 Uiso 1 1 calc R
H10C H 0.1812 0.4315 0.2901 0.047 Uiso 1 1 calc R
C9 C 0.3038(10) 0.0889(9) 0.4178(5) 0.038(3) Uani 1 1 d .
H9A H 0.3296 0.0297 0.3961 0.058 Uiso 1 1 calc R
H9B H 0.2194 0.0453 0.4306 0.058 Uiso 1 1 calc R
H9C H 0.3633 0.1311 0.4598 0.058 Uiso 1 1 calc R
C11 C 0.5600(9) 0.6235(9) 0.2242(5) 0.035(2) Uani 1 1 d .
C12 C 0.5845(9) 0.7062(8) 0.2828(5) 0.034(2) Uani 1 1 d .
H12A H 0.5875 0.7869 0.2829 0.040 Uiso 1 1 calc R
C13 C 0.6033(9) 0.6470(8) 0.3397(5) 0.031(2) Uani 1 1 d .
C14 C 0.5374(11) 0.6405(11) 0.1489(5) 0.052(3) Uani 1 1 d .
H14A H 0.5237 0.5651 0.1211 0.078 Uiso 1 1 calc R
H14B H 0.6107 0.7094 0.1363 0.078 Uiso 1 1 calc R
H14C H 0.4629 0.6581 0.1396 0.078 Uiso 1 1 calc R
C15 C 0.6349(11) 0.6907(10) 0.4143(5) 0.052(3) Uani 1 1 d .
H15A H 0.6431 0.6260 0.4418 0.078 Uiso 1 1 calc R
H15B H 0.5680 0.7108 0.4289 0.078 Uiso 1 1 calc R
H15C H 0.7146 0.7643 0.4218 0.078 Uiso 1 1 calc R
C16 C 0.6545(9) 0.3118(9) 0.4698(5) 0.031(2) Uani 1 1 d .
C17 C 0.6730(10) 0.2082(9) 0.4809(5) 0.038(3) Uani 1 1 d .
H17A H 0.7019 0.1858 0.5240 0.046 Uiso 1 1 calc R
C18 C 0.6405(9) 0.1413(9) 0.4157(5) 0.033(2) Uani 1 1 d .
C19 C 0.6771(12) 0.4207(10) 0.5208(5) 0.052(3) Uani 1 1 d .
H19A H 0.6546 0.4810 0.4961 0.078 Uiso 1 1 calc R
H19B H 0.7660 0.4594 0.5410 0.078 Uiso 1 1 calc R
H19C H 0.6251 0.3918 0.5581 0.078 Uiso 1 1 calc R
C20 C 0.6427(11) 0.0214(10) 0.3957(6) 0.054(3) Uani 1 1 d .
H20A H 0.6143 0.0002 0.3455 0.080 Uiso 1 1 calc R
H20B H 0.5866 -0.0427 0.4217 0.080 Uiso 1 1 calc R
H20C H 0.7286 0.0275 0.4067 0.080 Uiso 1 1 calc R
C21 C 0.9177(10) 0.4715(9) 0.3106(5) 0.036(2) Uani 1 1 d .
C22 C 0.9678(9) 0.4946(8) 0.2502(5) 0.031(2) Uani 1 1 d .
H22A H 1.0544 0.5322 0.2450 0.037 Uiso 1 1 calc R
C23 C 0.8658(10) 0.4515(9) 0.1977(5) 0.031(2) Uani 1 1 d .
C24 C 0.9815(11) 0.4946(12) 0.3872(6) 0.061(4) Uani 1 1 d .
H24A H 0.9169 0.4672 0.4182 0.091 Uiso 1 1 calc R
H24B H 1.0343 0.5828 0.3981 0.091 Uiso 1 1 calc R
H24C H 1.0338 0.4485 0.3940 0.091 Uiso 1 1 calc R
C25 C 0.8618(11) 0.4533(11) 0.1203(5) 0.055(3) Uani 1 1 d .
H25A H 0.7740 0.4162 0.0979 0.082 Uiso 1 1 calc R
H25B H 0.9064 0.4064 0.1041 0.082 Uiso 1 1 calc R
H25C H 0.9022 0.5386 0.1083 0.082 Uiso 1 1 calc R
C26 C 0.2783(9) -0.1981(9) 0.2401(5) 0.031(2) Uani 1 1 d .
C27 C 0.2524(9) -0.2806(9) 0.1821(5) 0.032(2) Uani 1 1 d .
H27A H 0.2489 -0.3615 0.1817 0.038 Uiso 1 1 calc R
C28 C 0.2325(9) -0.2191(8) 0.1244(5) 0.030(2) Uani 1 1 d .
C29 C 0.3011(10) -0.2118(9) 0.3153(5) 0.038(3) Uani 1 1 d .
H29A H 0.3167 -0.1347 0.3420 0.057 Uiso 1 1 calc R
H29B H 0.3745 -0.2309 0.3252 0.057 Uiso 1 1 calc R
H29C H 0.2271 -0.2787 0.3288 0.057 Uiso 1 1 calc R
C30 C 0.1989(12) -0.2639(9) 0.0474(5) 0.050(3) Uani 1 1 d .
H30A H 0.1910 -0.1989 0.0201 0.075 Uiso 1 1 calc R
H30B H 0.1188 -0.3372 0.0400 0.075 Uiso 1 1 calc R
H30C H 0.2652 -0.2847 0.0325 0.075 Uiso 1 1 calc R
C31 C -0.0550(10) -0.1123(9) 0.2300(5) 0.035(2) Uani 1 1 d .
C32 C -0.1167(9) -0.0414(9) 0.2504(5) 0.030(2) Uani 1 1 d .
H32A H -0.1955 -0.0708 0.2674 0.036 Uiso 1 1 calc R
C33 C -0.0420(8) 0.0790(8) 0.2413(4) 0.023(2) Uani 1 1 d .
C34 C -0.0883(11) -0.2457(9) 0.2299(6) 0.052(3) Uani 1 1 d .
H34A H -0.0235 -0.2642 0.2113 0.078 Uiso 1 1 calc R
H34B H -0.1696 -0.2913 0.2008 0.078 Uiso 1 1 calc R
H34C H -0.0940 -0.2701 0.2778 0.078 Uiso 1 1 calc R
C35 C -0.0639(11) 0.1923(9) 0.2552(6) 0.052(3) Uani 1 1 d .
H35A H 0.0069 0.2646 0.2433 0.078 Uiso 1 1 calc R
H35B H -0.0710 0.2018 0.3047 0.078 Uiso 1 1 calc R
H35C H -0.1418 0.1844 0.2267 0.078 Uiso 1 1 calc R
C36 C 0.1614(10) 0.1011(9) -0.0076(5) 0.035(3) Uani 1 1 d .
C37 C 0.1415(9) 0.2060(10) -0.0175(5) 0.037(3) Uani 1 1 d .
H37A H 0.1148 0.2298 -0.0607 0.045 Uiso 1 1 calc R
C38 C 0.1678(9) 0.2698(9) 0.0469(5) 0.033(2) Uani 1 1 d .
C39 C 0.1467(10) -0.0031(10) -0.0581(5) 0.046(3) Uani 1 1 d .
H39A H 0.1697 -0.0627 -0.0330 0.069 Uiso 1 1 calc R
H39B H 0.2017 0.0291 -0.0937 0.069 Uiso 1 1 calc R
H39C H 0.0590 -0.0436 -0.0805 0.069 Uiso 1 1 calc R
C40 C 0.1631(13) 0.3896(10) 0.0685(6) 0.059(4) Uani 1 1 d .
H40A H 0.1876 0.4078 0.1190 0.089 Uiso 1 1 calc R
H40B H 0.0773 0.3832 0.0558 0.089 Uiso 1 1 calc R
H40C H 0.2211 0.4559 0.0445 0.089 Uiso 1 1 calc R
C42 C 1.0185(14) 0.0005(15) 0.5618(7) 0.077(4) Uiso 1 1 d .
C45 C 1.000(4) 0.183(4) 0.525(2) 0.080(12) Uiso 0.50 1 d P
C46 C 0.991(4) 0.179(4) 0.496(2) 0.091(14) Uiso 0.50 1 d P
C43 C 1.017(2) 0.099(2) 0.5698(13) 0.057(7) Uiso 0.50 1 d P
C41 C 1.018(3) -0.094(3) 0.5559(16) 0.080(9) Uiso 0.50 1 d P
C44 C 1.002(2) 0.090(2) 0.5043(15) 0.060(7) Uiso 0.50 1 d P
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
N9 U1 N5 80.1(3) . .
N9 U1 N8 87.9(3) . .
N5 U1 N8 85.8(3) . .
N9 U1 N7 94.0(3) . .
N5 U1 N7 119.7(2) . .
N8 U1 N7 34.0(2) . .
N9 U1 N10 33.5(2) . .
N5 U1 N10 113.1(3) . .
N8 U1 N10 96.3(2) . .
N7 U1 N10 83.2(3) . .
N9 U1 N6 80.5(3) . .
N5 U1 N6 33.2(2) . .
N8 U1 N6 118.9(2) . .
N7 U1 N6 152.8(2) . .
N10 U1 N6 104.6(3) . .
N9 U1 N2 104.5(2) . .
N5 U1 N2 120.3(2) . .
N8 U1 N2 152.4(2) . .
N7 U1 N2 119.2(2) . .
N10 U1 N2 82.4(2) . .
N6 U1 N2 87.8(2) . .
N9 U1 N1 111.0(2) . .
N5 U1 N1 150.9(3) . .
N8 U1 N1 120.4(2) . .
N7 U1 N1 87.2(2) . .
N10 U1 N1 78.9(2) . .
N6 U1 N1 119.7(2) . .
N2 U1 N1 32.1(2) . .
N9 U1 N4 172.2(2) . .
N5 U1 N4 99.7(2) . .
N8 U1 N4 84.3(2) . .
N7 U1 N4 79.2(2) . .
N10 U1 N4 147.2(2) . .
N6 U1 N4 103.7(2) . .
N2 U1 N4 82.3(2) . .
N1 U1 N4 72.8(2) . .
N9 U1 N3 154.8(2) . .
N5 U1 N3 79.8(2) . .
N8 U1 N3 105.5(2) . .
N7 U1 N3 109.1(2) . .
N10 U1 N3 155.7(2) . .
N6 U1 N3 74.3(2) . .
N2 U1 N3 73.3(2) . .
N1 U1 N3 80.8(2) . .
N4 U1 N3 30.5(2) . .
N9 U1 U2 147.32(17) . .
N5 U1 U2 115.54(18) . .
N8 U1 U2 120.25(18) . .
N7 U1 U2 101.11(18) . .
N10 U1 U2 119.82(17) . .
N6 U1 U2 97.39(18) . .
N2 U1 U2 42.89(17) . .
N1 U1 U2 42.15(18) . .
N4 U1 U2 39.44(14) . .
N3 U1 U2 38.64(14) . .
N15 U2 N11 100.8(3) . .
N15 U2 N14 84.6(2) . .
N11 U2 N14 85.0(2) . .
N15 U2 N12 101.5(3) . .
N11 U2 N12 34.0(2) . .
N14 U2 N12 119.0(2) . .
N15 U2 N16 33.2(2) . .
N11 U2 N16 97.0(2) . .
N14 U2 N16 117.2(2) . .
N12 U2 N16 80.5(2) . .
N15 U2 N13 78.5(3) . .
N11 U2 N13 118.1(2) . .
N14 U2 N13 33.1(2) . .
N12 U2 N13 152.0(2) . .
N16 U2 N13 109.1(2) . .
N15 U2 N3 92.3(2) . .
N11 U2 N3 153.6(2) . .
N14 U2 N3 119.3(2) . .
N12 U2 N3 120.9(2) . .
N16 U2 N3 81.6(2) . .
N13 U2 N3 86.9(2) . .
N15 U2 N4 102.3(2) . .
N11 U2 N4 121.5(2) . .
N14 U2 N4 149.9(2) . .
N12 U2 N4 88.6(2) . .
N16 U2 N4 76.5(2) . .
N13 U2 N4 118.9(2) . .
N3 U2 N4 32.4(2) . .
N15 U2 N1 173.9(2) . .
N11 U2 N1 82.9(2) . .
N14 U2 N1 100.6(2) . .
N12 U2 N1 78.8(2) . .
N16 U2 N1 142.1(2) . .
N13 U2 N1 104.1(2) . .
N3 U2 N1 82.4(2) . .
N4 U2 N1 71.6(2) . .
N15 U2 N2 150.6(2) . .
N11 U2 N2 103.2(2) . .
N14 U2 N2 80.8(2) . .
N12 U2 N2 107.9(2) . .
N16 U2 N2 154.2(2) . .
N13 U2 N2 75.3(2) . .
N3 U2 N2 73.2(2) . .
N4 U2 N2 79.3(2) . .
N1 U2 N2 29.8(2) . .
N15 U2 U1 135.21(19) . .
N11 U2 U1 119.36(19) . .
N14 U2 U1 116.05(17) . .
N12 U2 U1 101.40(17) . .
N16 U2 U1 116.69(16) . .
N13 U2 U1 97.50(18) . .
N3 U2 U1 42.94(16) . .
N4 U2 U1 40.77(16) . .
N1 U2 U1 39.44(15) . .
N2 U2 U1 38.55(14) . .
C3 N2 N1 108.0(7) . .
C3 N2 U1 144.0(6) . .
N1 N2 U1 75.8(4) . .
C3 N2 U2 117.1(6) . .
N1 N2 U2 73.5(5) . .
U1 N2 U2 98.6(2) . .
C1 N1 N2 107.0(7) . .
C1 N1 U1 144.2(6) . .
N2 N1 U1 72.1(4) . .
C1 N1 U2 116.5(6) . .
N2 N1 U2 76.6(5) . .
U1 N1 U2 98.4(2) . .
C6 N3 N4 107.9(7) . .
C6 N3 U2 140.9(6) . .
N4 N3 U2 75.9(4) . .
C6 N3 U1 119.8(5) . .
N4 N3 U1 70.7(4) . .
U2 N3 U1 98.4(2) . .
C8 N4 N3 107.0(7) . .
C8 N4 U2 141.1(6) . .
N3 N4 U2 71.7(4) . .
C8 N4 U1 118.4(5) . .
N3 N4 U1 78.8(4) . .
U2 N4 U1 99.8(2) . .
C16 N5 N6 106.6(7) . .
C16 N5 U1 170.6(7) . .
N6 N5 U1 75.3(4) . .
C18 N6 N5 109.7(7) . .
C18 N6 U1 171.5(7) . .
N5 N6 U1 71.5(4) . .
C21 N9 N10 108.2(8) . .
C21 N9 U1 172.6(7) . .
N10 N9 U1 75.5(5) . .
C23 N10 N9 107.1(7) . .
C23 N10 U1 174.3(6) . .
N9 N10 U1 71.0(4) . .
C11 N7 N8 108.2(7) . .
C11 N7 U1 178.6(7) . .
N8 N7 U1 72.5(4) . .
C13 N8 N7 107.6(7) . .
C13 N8 U1 178.8(7) . .
N7 N8 U1 73.5(4) . .
C38 N12 N11 107.3(7) . .
C38 N12 U2 178.2(7) . .
N11 N12 U2 71.8(4) . .
C36 N11 N12 108.2(7) . .
C36 N11 U2 176.6(7) . .
N12 N11 U2 74.2(4) . .
C28 N14 N13 107.0(7) . .
C28 N14 U2 172.2(6) . .
N13 N14 U2 74.0(4) . .
C26 N13 N14 110.4(7) . .
C26 N13 U2 172.1(6) . .
N14 N13 U2 72.9(4) . .
N16 N15 C31 110.4(8) . .
N16 N15 U2 76.4(5) . .
C31 N15 U2 173.1(7) . .
C33 N16 N15 107.8(7) . .
C33 N16 U2 177.6(6) . .
N15 N16 U2 70.4(5) . .
N1 C1 C2 109.8(8) . .
N1 C1 C4 120.9(8) . .
C2 C1 C4 129.3(9) . .
C3 C2 C1 105.6(8) . .
N2 C3 C2 109.5(8) . .
N2 C3 C5 121.2(8) . .
C2 C3 C5 129.3(9) . .
N3 C6 C7 108.8(7) . .
N3 C6 C9 120.3(8) . .
C7 C6 C9 130.8(8) . .
C8 C7 C6 106.2(8) . .
N4 C8 C7 110.0(8) . .
N4 C8 C10 119.6(8) . .
C7 C8 C10 130.4(8) . .
N7 C11 C12 108.9(9) . .
N7 C11 C14 121.4(9) . .
C12 C11 C14 129.6(9) . .
C13 C12 C11 106.1(8) . .
N8 C13 C12 109.1(8) . .
N8 C13 C15 121.1(9) . .
C12 C13 C15 129.8(9) . .
N5 C16 C17 110.4(9) . .
N5 C16 C19 119.9(9) . .
C17 C16 C19 129.7(9) . .
C16 C17 C18 105.7(9) . .
N6 C18 C17 107.6(9) . .
N6 C18 C20 122.4(9) . .
C17 C18 C20 130.1(9) . .
N9 C21 C22 110.3(9) . .
N9 C21 C24 118.8(9) . .
C22 C21 C24 130.8(10) . .
C21 C22 C23 105.2(9) . .
N10 C23 C22 109.2(8) . .
N10 C23 C25 120.8(9) . .
C22 C23 C25 130.0(9) . .
N13 C26 C27 107.1(8) . .
N13 C26 C29 121.9(8) . .
C27 C26 C29 131.0(9) . .
C26 C27 C28 105.5(8) . .
N14 C28 C27 109.9(8) . .
N14 C28 C30 120.7(8) . .
C27 C28 C30 129.4(8) . .
N15 C31 C32 105.8(8) . .
N15 C31 C34 122.6(9) . .
C32 C31 C34 131.5(10) . .
C33 C32 C31 107.0(9) . .
N16 C33 C32 108.9(7) . .
N16 C33 C35 122.0(8) . .
C32 C33 C35 129.0(9) . .
N11 C36 C37 107.9(8) . .
N11 C36 C39 120.8(9) . .
C37 C36 C39 131.3(9) . .
C38 C37 C36 107.2(9) . .
N12 C38 C37 109.3(8) . .
N12 C38 C40 119.4(8) . .
C37 C38 C40 131.3(9) . .
C41 C42 C43 178(3) . .
C41 C42 C44 47.3(18) . 2_756
C43 C42 C44 134(2) . 2_756
C41 C42 C44 131(2) . .
C43 C42 C44 50.4(15) . .
C44 C42 C44 83.9(17) 2_756 .
C46 C45 C44 71(7) . .
C46 C45 C43 128(8) . .
C44 C45 C43 57(2) . .
C46 C45 C41 32(7) . 2_756
C44 C45 C41 39(2) . 2_756
C43 C45 C41 96(3) . 2_756
C45 C46 C44 81(8) . .
C45 C46 C41 136(9) . 2_756
C44 C46 C41 55(3) . 2_756
C45 C46 C43 38(7) . .
C44 C46 C43 43(2) . .
C41 C46 C43 98(3) 2_756 .
C42 C43 C44 83(2) . .
C42 C43 C45 135(3) . .
C44 C43 C45 52(2) . .
C42 C43 C46 121(2) . .
C44 C43 C46 38.3(18) . .
C45 C43 C46 14(2) . .
C42 C41 C44 88(3) . 2_756
C42 C41 C46 140(4) . 2_756
C44 C41 C46 52(2) 2_756 2_756
C42 C41 C45 127(3) . 2_756
C44 C41 C45 40(2) 2_756 2_756
C46 C41 C45 12(3) 2_756 2_756
C46 C44 C41 73(3) . 2_756
C46 C44 C45 28(3) . .
C41 C44 C45 101(3) 2_756 .
C46 C44 C43 98(3) . .
C41 C44 C43 171(3) 2_756 .
C45 C44 C43 71(3) . .
C46 C44 C42 118(3) . 2_756
C41 C44 C42 45.1(19) 2_756 2_756
C45 C44 C42 146(3) . 2_756
C43 C44 C42 143(3) . 2_756
C46 C44 C42 145(3) . .
C41 C44 C42 141(3) 2_756 .
C45 C44 C42 118(3) . .
C43 C44 C42 47.0(15) . .
C42 C44 C42 96.1(17) 2_756 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 N9 2.341(8) .
U1 N5 2.364(7) .
U1 N8 2.370(7) .
U1 N7 2.383(7) .
U1 N10 2.397(7) .
U1 N6 2.412(7) .
U1 N2 2.489(7) .
U1 N1 2.536(7) .
U1 N4 2.616(7) .
U1 N3 2.719(7) .
U1 U2 3.9485(5) .
U2 N15 2.317(8) .
U2 N11 2.356(7) .
U2 N14 2.384(7) .
U2 N12 2.386(7) .
U2 N16 2.391(8) .
U2 N13 2.397(7) .
U2 N3 2.492(7) .
U2 N4 2.546(7) .
U2 N1 2.679(8) .
U2 N2 2.717(7) .
N2 C3 1.353(11) .
N2 N1 1.389(10) .
N1 C1 1.355(11) .
N3 C6 1.358(10) .
N3 N4 1.406(9) .
N4 C8 1.355(11) .
N5 C16 1.342(11) .
N5 N6 1.365(9) .
N6 C18 1.334(11) .
N9 C21 1.330(12) .
N9 N10 1.367(10) .
N10 C23 1.349(11) .
N7 C11 1.334(11) .
N7 N8 1.388(10) .
N8 C13 1.362(11) .
N12 C38 1.350(11) .
N12 N11 1.388(9) .
N11 C36 1.366(11) .
N14 C28 1.331(11) .
N14 N13 1.362(9) .
N13 C26 1.355(11) .
N15 N16 1.346(9) .
N15 C31 1.358(12) .
N16 C33 1.342(11) .
C1 C2 1.387(13) .
C1 C4 1.485(13) .
C2 C3 1.380(13) .
C3 C5 1.511(13) .
C6 C7 1.395(12) .
C6 C9 1.487(12) .
C7 C8 1.379(12) .
C8 C10 1.494(12) .
C11 C12 1.405(13) .
C11 C14 1.485(13) .
C12 C13 1.368(13) .
C13 C15 1.474(13) .
C16 C17 1.359(13) .
C16 C19 1.525(13) .
C17 C18 1.400(13) .
C18 C20 1.485(13) .
C21 C22 1.356(13) .
C21 C24 1.545(14) .
C22 C23 1.384(13) .
C23 C25 1.494(13) .
C26 C27 1.392(12) .
C26 C29 1.476(12) .
C27 C28 1.402(12) .
C28 C30 1.519(13) .
C31 C32 1.398(13) .
C31 C34 1.476(12) .
C32 C33 1.374(12) .
C33 C35 1.500(12) .
C36 C37 1.379(13) .
C36 C39 1.500(13) .
C37 C38 1.377(13) .
C38 C40 1.504(13) .
C42 C41 1.12(3) .
C42 C43 1.19(2) .
C42 C44 1.59(3) 2_756
C42 C44 1.62(3) .
C45 C46 0.55(6) .
C45 C44 1.18(4) .
C45 C43 1.41(4) .
C45 C41 1.81(5) 2_756
C46 C44 1.13(4) .
C46 C41 1.37(5) 2_756
C46 C43 1.81(5) .
C43 C44 1.25(3) .
C41 C44 1.17(3) 2_756
C41 C46 1.37(5) 2_756
C41 C45 1.81(5) 2_756
C44 C41 1.17(3) 2_756
C44 C42 1.59(3) 2_756
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
N9 U1 U2 N15 141.3(4) . .
N5 U1 U2 N15 28.2(3) . .
N8 U1 U2 N15 -72.4(3) . .
N7 U1 U2 N15 -102.7(3) . .
N10 U1 U2 N15 168.9(3) . .
N6 U1 U2 N15 57.3(3) . .
N2 U1 U2 N15 136.1(4) . .
N1 U1 U2 N15 -175.7(3) . .
N4 U1 U2 N15 -45.3(4) . .
N3 U1 U2 N15 4.1(3) . .
N9 U1 U2 N11 -68.1(4) . .
N5 U1 U2 N11 178.8(3) . .
N8 U1 U2 N11 78.2(3) . .
N7 U1 U2 N11 47.9(3) . .
N10 U1 U2 N11 -40.5(3) . .
N6 U1 U2 N11 -152.1(3) . .
N2 U1 U2 N11 -73.4(3) . .
N1 U1 U2 N11 -25.1(3) . .
N4 U1 U2 N11 105.3(3) . .
N3 U1 U2 N11 154.7(3) . .
N9 U1 U2 N14 31.3(4) . .
N5 U1 U2 N14 -81.9(3) . .
N8 U1 U2 N14 177.5(3) . .
N7 U1 U2 N14 147.3(3) . .
N10 U1 U2 N14 58.9(3) . .
N6 U1 U2 N14 -52.7(2) . .
N2 U1 U2 N14 26.0(3) . .
N1 U1 U2 N14 74.3(3) . .
N4 U1 U2 N14 -155.3(3) . .
N3 U1 U2 N14 -106.0(3) . .
N9 U1 U2 N12 -99.2(4) . .
N5 U1 U2 N12 147.7(3) . .
N8 U1 U2 N12 47.1(3) . .
N7 U1 U2 N12 16.9(3) . .
N10 U1 U2 N12 -71.6(3) . .
N6 U1 U2 N12 176.9(2) . .
N2 U1 U2 N12 -104.4(3) . .
N1 U1 U2 N12 -56.2(3) . .
N4 U1 U2 N12 74.3(3) . .
N3 U1 U2 N12 123.6(3) . .
N9 U1 U2 N16 175.9(4) . .
N5 U1 U2 N16 62.7(3) . .
N8 U1 U2 N16 -37.9(3) . .
N7 U1 U2 N16 -68.1(3) . .
N10 U1 U2 N16 -156.5(3) . .
N6 U1 U2 N16 91.9(3) . .
N2 U1 U2 N16 170.6(3) . .
N1 U1 U2 N16 -141.1(3) . .
N4 U1 U2 N16 -10.7(3) . .
N3 U1 U2 N16 38.6(3) . .
N9 U1 U2 N13 60.1(4) . .
N5 U1 U2 N13 -53.0(3) . .
N8 U1 U2 N13 -153.6(3) . .
N7 U1 U2 N13 176.1(3) . .
N10 U1 U2 N13 87.7(3) . .
N6 U1 U2 N13 -23.9(2) . .
N2 U1 U2 N13 54.9(3) . .
N1 U1 U2 N13 103.1(3) . .
N4 U1 U2 N13 -126.5(3) . .
N3 U1 U2 N13 -77.1(3) . .
N9 U1 U2 N3 137.2(4) . .
N5 U1 U2 N3 24.1(3) . .
N8 U1 U2 N3 -76.5(3) . .
N7 U1 U2 N3 -106.7(3) . .
N10 U1 U2 N3 164.8(3) . .
N6 U1 U2 N3 53.3(3) . .
N2 U1 U2 N3 132.0(3) . .
N1 U1 U2 N3 -179.8(4) . .
N4 U1 U2 N3 -49.3(3) . .
N9 U1 U2 N4 -173.5(4) . .
N5 U1 U2 N4 73.4(3) . .
N8 U1 U2 N4 -27.2(3) . .
N7 U1 U2 N4 -57.4(3) . .
N10 U1 U2 N4 -145.9(3) . .
N6 U1 U2 N4 102.6(3) . .
N2 U1 U2 N4 -178.7(4) . .
N1 U1 U2 N4 -130.4(3) . .
N3 U1 U2 N4 49.3(3) . .
N9 U1 U2 N1 -43.0(4) . .
N5 U1 U2 N1 -156.1(3) . .
N8 U1 U2 N1 103.3(3) . .
N7 U1 U2 N1 73.0(3) . .
N10 U1 U2 N1 -15.4(3) . .
N6 U1 U2 N1 -127.0(3) . .
N2 U1 U2 N1 -48.3(3) . .
N4 U1 U2 N1 130.4(3) . .
N3 U1 U2 N1 179.8(4) . .
N9 U1 U2 N2 5.2(4) . .
N5 U1 U2 N2 -107.9(3) . .
N8 U1 U2 N2 151.5(3) . .
N7 U1 U2 N2 121.3(3) . .
N10 U1 U2 N2 32.8(3) . .
N6 U1 U2 N2 -78.7(3) . .
N1 U1 U2 N2 48.3(3) . .
N4 U1 U2 N2 178.7(4) . .
N3 U1 U2 N2 -132.0(3) . .
N9 U1 N2 C3 -5.3(11) . .
N5 U1 N2 C3 -92.2(11) . .
N8 U1 N2 C3 109.2(11) . .
N7 U1 N2 C3 97.9(11) . .
N10 U1 N2 C3 20.1(10) . .
N6 U1 N2 C3 -84.9(11) . .
N1 U1 N2 C3 101.3(12) . .
N4 U1 N2 C3 171.0(11) . .
N3 U1 N2 C3 -159.2(11) . .
U2 U1 N2 C3 171.8(12) . .
N9 U1 N2 N1 -106.6(5) . .
N5 U1 N2 N1 166.5(4) . .
N8 U1 N2 N1 7.9(8) . .
N7 U1 N2 N1 -3.4(5) . .
N10 U1 N2 N1 -81.2(5) . .
N6 U1 N2 N1 173.8(5) . .
N4 U1 N2 N1 69.7(4) . .
N3 U1 N2 N1 99.5(5) . .
U2 U1 N2 N1 70.5(4) . .
N9 U1 N2 U2 -177.1(2) . .
N5 U1 N2 U2 96.0(3) . .
N8 U1 N2 U2 -62.6(6) . .
N7 U1 N2 U2 -73.9(3) . .
N10 U1 N2 U2 -151.7(3) . .
N6 U1 N2 U2 103.3(3) . .
N1 U1 N2 U2 -70.5(4) . .
N4 U1 N2 U2 -0.8(2) . .
N3 U1 N2 U2 29.0(2) . .
N15 U2 N2 C3 90.1(8) . .
N11 U2 N2 C3 -53.6(7) . .
N14 U2 N2 C3 28.9(6) . .
N12 U2 N2 C3 -88.7(7) . .
N16 U2 N2 C3 165.9(6) . .
N13 U2 N2 C3 62.4(7) . .
N3 U2 N2 C3 153.5(7) . .
N4 U2 N2 C3 -173.7(7) . .
N1 U2 N2 C3 -102.2(8) . .
U1 U2 N2 C3 -174.6(8) . .
N15 U2 N2 N1 -167.7(5) . .
N11 U2 N2 N1 48.6(4) . .
N14 U2 N2 N1 131.1(4) . .
N12 U2 N2 N1 13.5(5) . .
N16 U2 N2 N1 -91.9(6) . .
N13 U2 N2 N1 164.6(4) . .
N3 U2 N2 N1 -104.3(4) . .
N4 U2 N2 N1 -71.5(4) . .
U1 U2 N2 N1 -72.4(4) . .
N15 U2 N2 U1 -95.3(5) . .
N11 U2 N2 U1 121.0(2) . .
N14 U2 N2 U1 -156.5(3) . .
N12 U2 N2 U1 85.9(3) . .
N16 U2 N2 U1 -19.5(6) . .
N13 U2 N2 U1 -123.1(3) . .
N3 U2 N2 U1 -31.9(2) . .
N4 U2 N2 U1 0.9(2) . .
N1 U2 N2 U1 72.4(4) . .
C3 N2 N1 C1 -0.2(10) . .
U1 N2 N1 C1 142.4(7) . .
U2 N2 N1 C1 -114.0(7) . .
C3 N2 N1 U1 -142.6(7) . .
U2 N2 N1 U1 103.57(17) . .
C3 N2 N1 U2 113.8(7) . .
U1 N2 N1 U2 -103.57(17) . .
N9 U1 N1 C1 -10.6(11) . .
N5 U1 N1 C1 -118.9(10) . .
N8 U1 N1 C1 89.8(10) . .
N7 U1 N1 C1 82.6(10) . .
N10 U1 N1 C1 -1.0(10) . .
N6 U1 N1 C1 -101.6(10) . .
N2 U1 N1 C1 -94.5(11) . .
N4 U1 N1 C1 162.2(11) . .
N3 U1 N1 C1 -167.6(10) . .
U2 U1 N1 C1 -167.4(12) . .
N9 U1 N1 N2 83.8(5) . .
N5 U1 N1 N2 -24.4(8) . .
N8 U1 N1 N2 -175.8(4) . .
N7 U1 N1 N2 177.1(5) . .
N10 U1 N1 N2 93.5(5) . .
N6 U1 N1 N2 -7.1(5) . .
N4 U1 N1 N2 -103.4(5) . .
N3 U1 N1 N2 -73.1(4) . .
U2 U1 N1 N2 -72.9(4) . .
N9 U1 N1 U2 156.8(2) . .
N5 U1 N1 U2 48.5(6) . .
N8 U1 N1 U2 -102.8(3) . .
N7 U1 N1 U2 -110.0(3) . .
N10 U1 N1 U2 166.4(3) . .
N6 U1 N1 U2 65.8(3) . .
N2 U1 N1 U2 72.9(4) . .
N4 U1 N1 U2 -30.4(2) . .
N3 U1 N1 U2 -0.2(2) . .
N15 U2 N1 C1 -158(2) . .
N11 U2 N1 C1 -30.1(6) . .
N14 U2 N1 C1 53.4(6) . .
N12 U2 N1 C1 -64.3(6) . .
N16 U2 N1 C1 -122.4(6) . .
N13 U2 N1 C1 87.2(6) . .
N3 U2 N1 C1 172.0(6) . .
N4 U2 N1 C1 -156.6(7) . .
N2 U2 N1 C1 102.6(7) . .
U1 U2 N1 C1 171.8(8) . .
N15 U2 N1 N2 99(2) . .
N11 U2 N1 N2 -132.6(4) . .
N14 U2 N1 N2 -49.1(4) . .
N12 U2 N1 N2 -166.9(4) . .
N16 U2 N1 N2 135.1(4) . .
N13 U2 N1 N2 -15.4(4) . .
N3 U2 N1 N2 69.4(4) . .
N4 U2 N1 N2 100.8(4) . .
U1 U2 N1 N2 69.2(4) . .
N15 U2 N1 U1 30(2) . .
N11 U2 N1 U1 158.1(3) . .
N14 U2 N1 U1 -118.4(2) . .
N12 U2 N1 U1 123.9(3) . .
N16 U2 N1 U1 65.8(4) . .
N13 U2 N1 U1 -84.6(3) . .
N3 U2 N1 U1 0.2(2) . .
N4 U2 N1 U1 31.6(2) . .
N2 U2 N1 U1 -69.2(4) . .
N15 U2 N3 C6 -8.4(9) . .
N11 U2 N3 C6 111.8(10) . .
N14 U2 N3 C6 -93.5(9) . .
N12 U2 N3 C6 96.6(9) . .
N16 U2 N3 C6 23.1(9) . .
N13 U2 N3 C6 -86.7(9) . .
N4 U2 N3 C6 101.2(10) . .
N1 U2 N3 C6 168.6(9) . .
N2 U2 N3 C6 -162.3(9) . .
U1 U2 N3 C6 168.7(10) . .
N15 U2 N3 N4 -109.6(4) . .
N11 U2 N3 N4 10.6(8) . .
N14 U2 N3 N4 165.4(4) . .
N12 U2 N3 N4 -4.6(5) . .
N16 U2 N3 N4 -78.1(4) . .
N13 U2 N3 N4 172.1(4) . .
N1 U2 N3 N4 67.4(4) . .
N2 U2 N3 N4 96.5(4) . .
U1 U2 N3 N4 67.6(4) . .
N15 U2 N3 U1 -177.1(2) . .
N11 U2 N3 U1 -57.0(6) . .
N14 U2 N3 U1 97.8(3) . .
N12 U2 N3 U1 -72.2(3) . .
N16 U2 N3 U1 -145.7(3) . .
N13 U2 N3 U1 104.5(3) . .
N4 U2 N3 U1 -67.6(4) . .
N1 U2 N3 U1 -0.2(2) . .
N2 U2 N3 U1 28.9(2) . .
N9 U1 N3 C6 67.6(9) . .
N5 U1 N3 C6 30.1(6) . .
N8 U1 N3 C6 -52.5(7) . .
N7 U1 N3 C6 -87.9(6) . .
N10 U1 N3 C6 154.7(6) . .
N6 U1 N3 C6 63.8(6) . .
N2 U1 N3 C6 156.3(7) . .
N1 U1 N3 C6 -171.7(6) . .
N4 U1 N3 C6 -100.1(7) . .
U2 U1 N3 C6 -171.9(8) . .
N9 U1 N3 N4 167.7(5) . .
N5 U1 N3 N4 130.2(4) . .
N8 U1 N3 N4 47.6(4) . .
N7 U1 N3 N4 12.1(4) . .
N10 U1 N3 N4 -105.2(6) . .
N6 U1 N3 N4 163.8(4) . .
N2 U1 N3 N4 -103.7(4) . .
N1 U1 N3 N4 -71.6(4) . .
U2 U1 N3 N4 -71.8(4) . .
N9 U1 N3 U2 -120.5(5) . .
N5 U1 N3 U2 -158.0(3) . .
N8 U1 N3 U2 119.3(2) . .
N7 U1 N3 U2 83.9(3) . .
N10 U1 N3 U2 -33.5(6) . .
N6 U1 N3 U2 -124.4(3) . .
N2 U1 N3 U2 -31.9(2) . .
N1 U1 N3 U2 0.2(2) . .
N4 U1 N3 U2 71.8(4) . .
C6 N3 N4 C8 -0.4(9) . .
U2 N3 N4 C8 139.1(6) . .
U1 N3 N4 C8 -116.5(6) . .
C6 N3 N4 U2 -139.5(6) . .
U1 N3 N4 U2 104.35(18) . .
C6 N3 N4 U1 116.2(6) . .
U2 N3 N4 U1 -104.35(18) . .
N15 U2 N4 C8 -20.1(10) . .
N11 U2 N4 C8 90.9(10) . .
N14 U2 N4 C8 -120.7(9) . .
N12 U2 N4 C8 81.5(10) . .
N16 U2 N4 C8 1.0(9) . .
N13 U2 N4 C8 -103.6(9) . .
N3 U2 N4 C8 -94.6(10) . .
N1 U2 N4 C8 160.1(10) . .
N2 U2 N4 C8 -170.1(10) . .
U1 U2 N4 C8 -169.2(11) . .
N15 U2 N4 N3 74.5(4) . .
N11 U2 N4 N3 -174.5(4) . .
N14 U2 N4 N3 -26.1(7) . .
N12 U2 N4 N3 176.0(4) . .
N16 U2 N4 N3 95.5(4) . .
N13 U2 N4 N3 -9.0(5) . .
N1 U2 N4 N3 -105.3(4) . .
N2 U2 N4 N3 -75.5(4) . .
U1 U2 N4 N3 -74.7(4) . .
N15 U2 N4 U1 149.2(2) . .
N11 U2 N4 U1 -99.8(3) . .
N14 U2 N4 U1 48.6(5) . .
N12 U2 N4 U1 -109.3(3) . .
N16 U2 N4 U1 170.2(3) . .
N13 U2 N4 U1 65.6(3) . .
N3 U2 N4 U1 74.7(4) . .
N1 U2 N4 U1 -30.6(2) . .
N2 U2 N4 U1 -0.8(2) . .
N9 U1 N4 C8 -35(2) . .
N5 U1 N4 C8 53.7(7) . .
N8 U1 N4 C8 -31.0(6) . .
N7 U1 N4 C8 -65.0(6) . .
N10 U1 N4 C8 -123.8(7) . .
N6 U1 N4 C8 87.4(7) . .
N2 U1 N4 C8 173.2(7) . .
N1 U1 N4 C8 -155.3(7) . .
N3 U1 N4 C8 103.4(8) . .
U2 U1 N4 C8 172.3(8) . .
N9 U1 N4 N3 -138.1(16) . .
N5 U1 N4 N3 -49.7(4) . .
N8 U1 N4 N3 -134.4(4) . .
N7 U1 N4 N3 -168.3(4) . .
N10 U1 N4 N3 132.9(5) . .
N6 U1 N4 N3 -16.0(4) . .
N2 U1 N4 N3 69.9(4) . .
N1 U1 N4 N3 101.3(4) . .
U2 U1 N4 N3 69.0(4) . .
N9 U1 N4 U2 153.0(16) . .
N5 U1 N4 U2 -118.7(2) . .
N8 U1 N4 U2 156.6(3) . .
N7 U1 N4 U2 122.7(3) . .
N10 U1 N4 U2 63.9(5) . .
N6 U1 N4 U2 -85.0(3) . .
N2 U1 N4 U2 0.9(2) . .
N1 U1 N4 U2 32.3(2) . .
N3 U1 N4 U2 -69.0(4) . .
N9 U1 N5 C16 16(4) . .
N8 U1 N5 C16 -73(4) . .
N7 U1 N5 C16 -73(4) . .
N10 U1 N5 C16 22(4) . .
N6 U1 N5 C16 103(4) . .
N2 U1 N5 C16 117(4) . .
N1 U1 N5 C16 131(4) . .
N4 U1 N5 C16 -156(4) . .
N3 U1 N5 C16 -180(100) . .
U2 U1 N5 C16 165(4) . .
N9 U1 N5 N6 -87.8(5) . .
N8 U1 N5 N6 -176.4(5) . .
N7 U1 N5 N6 -176.8(4) . .
N10 U1 N5 N6 -81.4(5) . .
N2 U1 N5 N6 13.4(6) . .
N1 U1 N5 N6 28.1(8) . .
N4 U1 N5 N6 100.1(5) . .
N3 U1 N5 N6 77.0(5) . .
U2 U1 N5 N6 62.0(5) . .
C16 N5 N6 C18 0.7(10) . .
U1 N5 N6 C18 171.1(7) . .
C16 N5 N6 U1 -170.4(7) . .
N9 U1 N6 C18 -13(4) . .
N5 U1 N6 C18 -100(5) . .
N8 U1 N6 C18 -95(4) . .
N7 U1 N6 C18 -93(4) . .
N10 U1 N6 C18 10(4) . .
N2 U1 N6 C18 92(4) . .
N1 U1 N6 C18 96(4) . .
N4 U1 N6 C18 174(4) . .
N3 U1 N6 C18 165(4) . .
U2 U1 N6 C18 134(4) . .
N9 U1 N6 N5 86.4(5) . .
N8 U1 N6 N5 4.1(6) . .
N7 U1 N6 N5 6.1(8) . .
N10 U1 N6 N5 109.9(5) . .
N2 U1 N6 N5 -168.5(5) . .
N1 U1 N6 N5 -164.7(4) . .
N4 U1 N6 N5 -86.9(5) . .
N3 U1 N6 N5 -95.3(5) . .
U2 U1 N6 N5 -126.6(4) . .
N5 U1 N9 C21 -70(5) . .
N8 U1 N9 C21 16(5) . .
N7 U1 N9 C21 49(5) . .
N10 U1 N9 C21 121(5) . .
N6 U1 N9 C21 -104(5) . .
N2 U1 N9 C21 171(5) . .
N1 U1 N9 C21 138(5) . .
N4 U1 N9 C21 20(6) . .
N3 U1 N9 C21 -107(5) . .
U2 U1 N9 C21 167(5) . .
N5 U1 N9 N10 169.3(5) . .
N8 U1 N9 N10 -104.6(4) . .
N7 U1 N9 N10 -71.2(4) . .
N6 U1 N9 N10 135.6(4) . .
N2 U1 N9 N10 50.4(5) . .
N1 U1 N9 N10 17.3(5) . .
N4 U1 N9 N10 -101.0(17) . .
N3 U1 N9 N10 131.9(5) . .
U2 U1 N9 N10 46.7(6) . .
C21 N9 N10 C23 1.0(9) . .
U1 N9 N10 C23 174.3(6) . .
C21 N9 N10 U1 -173.3(7) . .
N9 U1 N10 C23 -71(7) . .
N5 U1 N10 C23 -82(7) . .
N8 U1 N10 C23 6(7) . .
N7 U1 N10 C23 37(7) . .
N6 U1 N10 C23 -116(7) . .
N2 U1 N10 C23 158(7) . .
N1 U1 N10 C23 125(7) . .
N4 U1 N10 C23 95(7) . .
N3 U1 N10 C23 159(6) . .
U2 U1 N10 C23 136(7) . .
N5 U1 N10 N9 -11.4(5) . .
N8 U1 N10 N9 76.6(4) . .
N7 U1 N10 N9 108.0(4) . .
N6 U1 N10 N9 -45.5(5) . .
N2 U1 N10 N9 -131.2(5) . .
N1 U1 N10 N9 -163.6(5) . .
N4 U1 N10 N9 165.8(4) . .
N3 U1 N10 N9 -129.7(6) . .
U2 U1 N10 N9 -153.1(4) . .
N9 U1 N7 C11 157(29) . .
N5 U1 N7 C11 -122(29) . .
N8 U1 N7 C11 -123(29) . .
N10 U1 N7 C11 125(29) . .
N6 U1 N7 C11 -126(29) . .
N2 U1 N7 C11 48(29) . .
N1 U1 N7 C11 46(29) . .
N4 U1 N7 C11 -27(29) . .
N3 U1 N7 C11 -33(29) . .
U2 U1 N7 C11 6(29) . .
N9 U1 N7 N8 -80.2(5) . .
N5 U1 N7 N8 0.7(6) . .
N10 U1 N7 N8 -112.0(5) . .
N6 U1 N7 N8 -3.1(8) . .
N2 U1 N7 N8 170.7(4) . .
N1 U1 N7 N8 168.9(5) . .
N4 U1 N7 N8 95.9(5) . .
N3 U1 N7 N8 89.6(5) . .
U2 U1 N7 N8 128.9(4) . .
C11 N7 N8 C13 -0.8(10) . .
U1 N7 N8 C13 -179.6(7) . .
C11 N7 N8 U1 178.8(7) . .
N9 U1 N8 C13 -97(32) . .
N5 U1 N8 C13 -17(32) . .
N7 U1 N8 C13 163(32) . .
N10 U1 N8 C13 -129(32) . .
N6 U1 N8 C13 -19(32) . .
N2 U1 N8 C13 145(31) . .
N1 U1 N8 C13 150(31) . .
N4 U1 N8 C13 84(32) . .
N3 U1 N8 C13 62(32) . .
U2 U1 N8 C13 101(31) . .
N9 U1 N8 N7 100.4(5) . .
N5 U1 N8 N7 -179.4(5) . .
N10 U1 N8 N7 67.9(5) . .
N6 U1 N8 N7 178.4(4) . .
N2 U1 N8 N7 -17.8(8) . .
N1 U1 N8 N7 -12.9(6) . .
N4 U1 N8 N7 -79.1(5) . .
N3 U1 N8 N7 -101.2(5) . .
U2 U1 N8 N7 -62.2(5) . .
N15 U2 N12 C38 -31(21) . .
N11 U2 N12 C38 61(21) . .
N14 U2 N12 C38 59(21) . .
N16 U2 N12 C38 -57(21) . .
N13 U2 N12 C38 56(21) . .
N3 U2 N12 C38 -131(21) . .
N4 U2 N12 C38 -133(21) . .
N1 U2 N12 C38 155(21) . .
N2 U2 N12 C38 148(21) . .
U1 U2 N12 C38 -172(21) . .
N15 U2 N12 N11 -92.2(5) . .
N14 U2 N12 N11 -2.1(5) . .
N16 U2 N12 N11 -118.0(5) . .
N13 U2 N12 N11 -5.0(8) . .
N3 U2 N12 N11 167.9(4) . .
N4 U2 N12 N11 165.5(5) . .
N1 U2 N12 N11 94.0(5) . .
N2 U2 N12 N11 87.2(5) . .
U1 U2 N12 N11 126.5(4) . .
C38 N12 N11 C36 -0.8(10) . .
U2 N12 N11 C36 177.6(7) . .
C38 N12 N11 U2 -178.3(7) . .
N15 U2 N11 C36 -42(12) . .
N14 U2 N11 C36 42(12) . .
N12 U2 N11 C36 -137(12) . .
N16 U2 N11 C36 -75(12) . .
N13 U2 N11 C36 41(12) . .
N3 U2 N11 C36 -160(12) . .
N4 U2 N11 C36 -154(12) . .
N1 U2 N11 C36 143(12) . .
N2 U2 N11 C36 121(12) . .
U1 U2 N11 C36 159(12) . .
N15 U2 N11 N12 94.7(5) . .
N14 U2 N11 N12 178.2(5) . .
N16 U2 N11 N12 61.3(5) . .
N13 U2 N11 N12 177.3(4) . .
N3 U2 N11 N12 -23.7(8) . .
N4 U2 N11 N12 -17.1(5) . .
N1 U2 N11 N12 -80.4(5) . .
N2 U2 N11 N12 -102.5(5) . .
U1 U2 N11 N12 -64.7(5) . .
N15 U2 N14 C28 21(5) . .
N11 U2 N14 C28 -80(5) . .
N12 U2 N14 C28 -79(5) . .
N16 U2 N14 C28 15(5) . .
N13 U2 N14 C28 99(5) . .
N3 U2 N14 C28 111(5) . .
N4 U2 N14 C28 127(4) . .
N1 U2 N14 C28 -162(5) . .
N2 U2 N14 C28 176(5) . .
U1 U2 N14 C28 160(4) . .
N15 U2 N14 N13 -77.2(5) . .
N11 U2 N14 N13 -178.6(5) . .
N12 U2 N14 N13 -177.4(4) . .
N16 U2 N14 N13 -83.3(5) . .
N3 U2 N14 N13 12.4(5) . .
N4 U2 N14 N13 28.1(7) . .
N1 U2 N14 N13 99.6(5) . .
N2 U2 N14 N13 77.2(5) . .
U1 U2 N14 N13 61.1(5) . .
C28 N14 N13 C26 0.6(10) . .
U2 N14 N13 C26 172.5(7) . .
C28 N14 N13 U2 -171.9(7) . .
N15 U2 N13 C26 -18(5) . .
N11 U2 N13 C26 -115(5) . .
N14 U2 N13 C26 -116(5) . .
N12 U2 N13 C26 -111(5) . .
N16 U2 N13 C26 -5(5) . .
N3 U2 N13 C26 75(5) . .
N4 U2 N13 C26 80(5) . .
N1 U2 N13 C26 156(5) . .
N2 U2 N13 C26 148(5) . .
U1 U2 N13 C26 116(5) . .
N15 U2 N13 N14 97.8(5) . .
N11 U2 N13 N14 1.6(5) . .
N12 U2 N13 N14 4.8(8) . .
N16 U2 N13 N14 110.8(4) . .
N3 U2 N13 N14 -169.2(5) . .
N4 U2 N13 N14 -164.4(4) . .
N1 U2 N13 N14 -87.9(5) . .
N2 U2 N13 N14 -95.7(4) . .
U1 U2 N13 N14 -127.5(4) . .
N11 U2 N15 N16 -86.3(4) . .
N14 U2 N15 N16 -170.1(5) . .
N12 U2 N15 N16 -51.6(5) . .
N13 U2 N15 N16 157.0(5) . .
N3 U2 N15 N16 70.7(4) . .
N4 U2 N15 N16 39.6(5) . .
N1 U2 N15 N16 41(2) . .
N2 U2 N15 N16 129.7(5) . .
U1 U2 N15 N16 67.9(5) . .
N11 U2 N15 C31 104(6) . .
N14 U2 N15 C31 20(6) . .
N12 U2 N15 C31 139(6) . .
N16 U2 N15 C31 -169(6) . .
N13 U2 N15 C31 -12(6) . .
N3 U2 N15 C31 -99(6) . .
N4 U2 N15 C31 -130(6) . .
N1 U2 N15 C31 -128(5) . .
N2 U2 N15 C31 -40(6) . .
U1 U2 N15 C31 -102(6) . .
C31 N15 N16 C33 0.3(10) . .
U2 N15 N16 C33 -178.3(6) . .
C31 N15 N16 U2 178.7(7) . .
N15 U2 N16 C33 41(15) . .
N11 U2 N16 C33 140(15) . .
N14 U2 N16 C33 53(15) . .
N12 U2 N16 C33 170(15) . .
N13 U2 N16 C33 18(15) . .
N3 U2 N16 C33 -66(15) . .
N4 U2 N16 C33 -99(15) . .
N1 U2 N16 C33 -132(15) . .
N2 U2 N16 C33 -78(15) . .
U1 U2 N16 C33 -92(15) . .
N11 U2 N16 N15 99.0(5) . .
N14 U2 N16 N15 11.1(5) . .
N12 U2 N16 N15 128.9(5) . .
N13 U2 N16 N15 -23.9(5) . .
N3 U2 N16 N15 -107.6(5) . .
N4 U2 N16 N15 -140.2(5) . .
N1 U2 N16 N15 -173.5(4) . .
N2 U2 N16 N15 -119.6(6) . .
U1 U2 N16 N15 -133.1(4) . .
N2 N1 C1 C2 0.7(11) . .
U1 N1 C1 C2 83.5(12) . .
U2 N1 C1 C2 -82.6(9) . .
N2 N1 C1 C4 -179.3(8) . .
U1 N1 C1 C4 -96.5(12) . .
U2 N1 C1 C4 97.4(9) . .
N1 C1 C2 C3 -0.9(12) . .
C4 C1 C2 C3 179.1(10) . .
N1 N2 C3 C2 -0.3(11) . .
U1 N2 C3 C2 -90.9(12) . .
U2 N2 C3 C2 80.0(9) . .
N1 N2 C3 C5 -179.1(9) . .
U1 N2 C3 C5 90.3(13) . .
U2 N2 C3 C5 -98.8(9) . .
C1 C2 C3 N2 0.7(12) . .
C1 C2 C3 C5 179.4(10) . .
N4 N3 C6 C7 -0.8(9) . .
U2 N3 C6 C7 -90.3(10) . .
U1 N3 C6 C7 76.8(8) . .
N4 N3 C6 C9 -178.5(8) . .
U2 N3 C6 C9 92.0(11) . .
U1 N3 C6 C9 -100.9(8) . .
N3 C6 C7 C8 1.6(10) . .
C9 C6 C7 C8 179.0(9) . .
N3 N4 C8 C7 1.4(10) . .
U2 N4 C8 C7 83.1(11) . .
U1 N4 C8 C7 -84.9(8) . .
N3 N4 C8 C10 -179.1(7) . .
U2 N4 C8 C10 -97.4(11) . .
U1 N4 C8 C10 94.7(8) . .
C6 C7 C8 N4 -1.8(10) . .
C6 C7 C8 C10 178.7(9) . .
N8 N7 C11 C12 1.2(11) . .
U1 N7 C11 C12 124(29) . .
N8 N7 C11 C14 178.0(9) . .
U1 N7 C11 C14 -59(29) . .
N7 C11 C12 C13 -1.2(11) . .
C14 C11 C12 C13 -177.5(10) . .
N7 N8 C13 C12 0.1(10) . .
U1 N8 C13 C12 -163(31) . .
N7 N8 C13 C15 -178.1(9) . .
U1 N8 C13 C15 19(32) . .
C11 C12 C13 N8 0.7(11) . .
C11 C12 C13 C15 178.6(10) . .
N6 N5 C16 C17 -0.6(11) . .
U1 N5 C16 C17 -101(4) . .
N6 N5 C16 C19 178.1(9) . .
U1 N5 C16 C19 77(4) . .
N5 C16 C17 C18 0.3(12) . .
C19 C16 C17 C18 -178.3(11) . .
N5 N6 C18 C17 -0.5(11) . .
U1 N6 C18 C17 96(4) . .
N5 N6 C18 C20 -179.9(9) . .
U1 N6 C18 C20 -83(5) . .
C16 C17 C18 N6 0.2(12) . .
C16 C17 C18 C20 179.5(11) . .
N10 N9 C21 C22 -1.9(10) . .
U1 N9 C21 C22 -121(5) . .
N10 N9 C21 C24 -178.7(8) . .
U1 N9 C21 C24 62(6) . .
N9 C21 C22 C23 2.1(11) . .
C24 C21 C22 C23 178.3(11) . .
N9 N10 C23 C22 0.3(10) . .
U1 N10 C23 C22 70(7) . .
N9 N10 C23 C25 -180.0(9) . .
U1 N10 C23 C25 -111(7) . .
C21 C22 C23 N10 -1.4(10) . .
C21 C22 C23 C25 178.9(10) . .
N14 N13 C26 C27 1.0(10) . .
U2 N13 C26 C27 115(4) . .
N14 N13 C26 C29 -177.9(8) . .
U2 N13 C26 C29 -64(5) . .
N13 C26 C27 C28 -2.0(11) . .
C29 C26 C27 C28 176.7(10) . .
N13 N14 C28 C27 -1.9(10) . .
U2 N14 C28 C27 -98(5) . .
N13 N14 C28 C30 179.5(9) . .
U2 N14 C28 C30 83(5) . .
C26 C27 C28 N14 2.4(11) . .
C26 C27 C28 C30 -179.0(10) . .
N16 N15 C31 C32 -1.6(10) . .
U2 N15 C31 C32 167(5) . .
N16 N15 C31 C34 -178.2(9) . .
U2 N15 C31 C34 -9(6) . .
N15 C31 C32 C33 2.2(11) . .
C34 C31 C32 C33 178.4(11) . .
N15 N16 C33 C32 1.1(10) . .
U2 N16 C33 C32 -40(15) . .
N15 N16 C33 C35 179.1(9) . .
U2 N16 C33 C35 138(14) . .
C31 C32 C33 N16 -2.1(10) . .
C31 C32 C33 C35 -179.9(10) . .
N12 N11 C36 C37 0.0(11) . .
U2 N11 C36 C37 136(12) . .
N12 N11 C36 C39 -178.6(9) . .
U2 N11 C36 C39 -43(12) . .
N11 C36 C37 C38 0.8(12) . .
C39 C36 C37 C38 179.2(11) . .
N11 N12 C38 C37 1.3(11) . .
U2 N12 C38 C37 -59(21) . .
N11 N12 C38 C40 -179.8(9) . .
U2 N12 C38 C40 119(21) . .
C36 C37 C38 N12 -1.3(12) . .
C36 C37 C38 C40 180.0(11) . .
C43 C45 C46 C44 -3(9) . .
C41 C45 C46 C44 0(10) 2_756 .
C44 C45 C46 C41 0(10) . 2_756
C43 C45 C46 C41 -3(18) . 2_756
C44 C45 C46 C43 3(9) . .
C41 C45 C46 C43 3(18) 2_756 .
C41 C42 C43 C44 -139(79) . .
C44 C42 C43 C44 -5(4) 2_756 .
C41 C42 C43 C45 -137(78) . .
C44 C42 C43 C45 -2(5) 2_756 .
C44 C42 C43 C45 3(3) . .
C41 C42 C43 C46 -137(78) . .
C44 C42 C43 C46 -2(4) 2_756 .
C44 C42 C43 C46 3(2) . .
C46 C45 C43 C42 0(13) . .
C44 C45 C43 C42 -3(4) . .
C41 C45 C43 C42 -1(4) 2_756 .
C46 C45 C43 C44 3(10) . .
C41 C45 C43 C44 2(2) 2_756 .
C44 C45 C43 C46 -3(10) . .
C41 C45 C43 C46 -2(10) 2_756 .
C45 C46 C43 C42 -180(11) . .
C44 C46 C43 C42 -4(3) . .
C41 C46 C43 C42 -2(4) 2_756 .
C45 C46 C43 C44 -176(13) . .
C41 C46 C43 C44 2(3) 2_756 .
C44 C46 C43 C45 176(13) . .
C41 C46 C43 C45 178(13) 2_756 .
C43 C42 C41 C44 136(78) . 2_756
C44 C42 C41 C44 -2(4) . 2_756
C43 C42 C41 C46 141(76) . 2_756
C44 C42 C41 C46 5(4) 2_756 2_756
C44 C42 C41 C46 3(7) . 2_756
C43 C42 C41 C45 140(78) . 2_756
C44 C42 C41 C45 3(2) 2_756 2_756
C44 C42 C41 C45 1(5) . 2_756
C45 C46 C44 C41 180(8) . 2_756
C43 C46 C44 C41 177(3) . 2_756
C41 C46 C44 C45 -180(8) 2_756 .
C43 C46 C44 C45 -3(8) . .
C45 C46 C44 C43 3(8) . .
C41 C46 C44 C43 -177(3) 2_756 .
C45 C46 C44 C42 177(7) . 2_756
C41 C46 C44 C42 -3(3) 2_756 2_756
C43 C46 C44 C42 174(4) . 2_756
C45 C46 C44 C42 7(11) . .
C41 C46 C44 C42 -173(6) 2_756 .
C43 C46 C44 C42 5(4) . .
C43 C45 C44 C46 177(8) . .
C41 C45 C44 C46 0(8) 2_756 .
C46 C45 C44 C41 0(8) . 2_756
C43 C45 C44 C41 177(3) . 2_756
C46 C45 C44 C43 -177(8) . .
C41 C45 C44 C43 -177(3) 2_756 .
C46 C45 C44 C42 -5(11) . 2_756
C43 C45 C44 C42 172(5) . 2_756
C41 C45 C44 C42 -5(4) 2_756 2_756
C46 C45 C44 C42 -175(7) . .
C43 C45 C44 C42 2(2) . .
C41 C45 C44 C42 -175(4) 2_756 .
C42 C43 C44 C46 176(3) . .
C45 C43 C44 C46 -1(4) . .
C42 C43 C44 C41 159(21) . 2_756
C45 C43 C44 C41 -19(21) . 2_756
C46 C43 C44 C41 -17(21) . 2_756
C42 C43 C44 C45 178(3) . .
C46 C43 C44 C45 1(4) . .
C42 C43 C44 C42 5(5) . 2_756
C45 C43 C44 C42 -172(5) . 2_756
C46 C43 C44 C42 -171(6) . 2_756
C45 C43 C44 C42 -178(3) . .
C46 C43 C44 C42 -176(3) . .
C41 C42 C44 C46 172(6) . .
C43 C42 C44 C46 -6(5) . .
C44 C42 C44 C46 170(6) 2_756 .
C41 C42 C44 C41 3(7) . 2_756
C43 C42 C44 C41 -175(5) . 2_756
C44 C42 C44 C41 2(4) 2_756 2_756
C41 C42 C44 C45 176(3) . .
C43 C42 C44 C45 -2(3) . .
C44 C42 C44 C45 174(4) 2_756 .
C41 C42 C44 C43 178(3) . .
C44 C42 C44 C43 177(3) 2_756 .
C41 C42 C44 C42 2(3) . 2_756
C43 C42 C44 C42 -177(3) . 2_756
C44 C42 C44 C42 0.000(2) 2_756 2_756
