#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:26:29 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180039 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/33/7033342.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_7033342
loop_
_publ_author_name
'Diaconescu, Paula L.'
'Cummins, Christopher C.'
_publ_section_title
;
 Radical anionic versus neutral 2,2'-bipyridyl coordination in uranium
 complexes supported by amide and ketimide ligands.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2676
_journal_page_last               2683
_journal_paper_doi               10.1039/c4dt02422b
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         '2(C64 H80 N5 U), 2(C5 H12), C5 H10'
_chemical_formula_sum            'C143 H194 N10 U2'
_chemical_formula_weight         2529.14
_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
_audit_update_record
;
2014-06-19 deposited with the CCDC.
2014-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                96.427(2)
_cell_angle_beta                 103.920(2)
_cell_angle_gamma                112.905(2)
_cell_formula_units_Z            1
_cell_length_a                   12.7236(15)
_cell_length_b                   13.1198(16)
_cell_length_c                   21.535(3)
_cell_measurement_temperature    187(2)
_cell_volume                     3128.1(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      187(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0703
_diffrn_reflns_av_sigmaI/netI    0.0659
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12729
_diffrn_reflns_theta_full        23.30
_diffrn_reflns_theta_max         23.30
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    2.639
_exptl_absorpt_correction_T_max  0.9491
_exptl_absorpt_correction_T_min  0.8368
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Twinabs (Bruker)'
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1306
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.583
_refine_diff_density_min         -2.615
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     692
_refine_ls_number_reflns         8818
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0625
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0962P)²+12.2591P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1523
_refine_ls_wR_factor_ref         0.1569
_reflns_number_gt                8048
_reflns_number_total             8818
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02422b2.cif
_cod_data_source_block           2-bipy
_cod_depositor_comments
'Adding full bibliography for 7033341--7033344.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7033342
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
U U 0.41467(3) 0.26257(3) 0.235540(15) 0.02034(14) Uani 1 1 d .
N1 N 0.2386(6) 0.1411(6) 0.2440(3) 0.0241(16) Uani 1 1 d .
C1S C -0.0398(14) 0.6645(18) 0.0462(8) 0.103(4) Uani 1 1 d D
H1SA H -0.0213 0.7455 0.0533 0.154 Uiso 1 1 calc R
H1SB H 0.0157 0.6524 0.0816 0.154 Uiso 1 1 calc R
H1SC H -0.1224 0.6209 0.0460 0.154 Uiso 1 1 calc R
C2S C -0.0279(15) 0.6287(17) -0.0136(8) 0.103(4) Uani 1 1 d D
H2SA H 0.0537 0.6759 -0.0149 0.123 Uiso 1 1 calc R
H2SB H -0.0868 0.6368 -0.0498 0.123 Uiso 1 1 calc R
N2 N 0.5188(6) 0.1689(6) 0.2018(4) 0.0252(16) Uani 1 1 d .
C3S C -0.049(3) 0.507(4) -0.0219(18) 0.103(4) Uani 0.50 1 d P
N3 N 0.5475(7) 0.3935(6) 0.3279(4) 0.0269(17) Uani 1 1 d .
N4 N 0.3902(7) 0.3305(6) 0.1327(4) 0.0285(17) Uani 1 1 d .
N5 N 0.3208(7) 0.3979(6) 0.2315(3) 0.0260(16) Uani 1 1 d .
C5S C 1.035(2) 0.685(2) 0.3012(15) 0.165(12) Uani 1 1 d .
H5SA H 1.0383 0.6135 0.3071 0.247 Uiso 1 1 calc R
H5SB H 1.1147 0.7420 0.3046 0.247 Uiso 1 1 calc R
H5SC H 0.9790 0.6729 0.2578 0.247 Uiso 1 1 calc R
C6S C 0.992(2) 0.726(2) 0.3525(13) 0.136(9) Uani 1 1 d .
H6SA H 1.0535 0.7449 0.3956 0.163 Uiso 1 1 calc R
H6SB H 0.9180 0.6628 0.3531 0.163 Uiso 1 1 calc R
C7S C 0.9665(13) 0.8308(14) 0.3453(8) 0.079(4) Uani 1 1 d .
H7SA H 1.0398 0.8924 0.3423 0.095 Uiso 1 1 calc R
H7SB H 0.9027 0.8104 0.3031 0.095 Uiso 1 1 calc R
C8S C 0.9300(16) 0.8760(19) 0.3973(9) 0.101(6) Uani 1 1 d .
H8SA H 0.8586 0.8142 0.4019 0.121 Uiso 1 1 calc R
H8SB H 0.9954 0.9010 0.4394 0.121 Uiso 1 1 calc R
C9S C 0.9016(17) 0.9713(18) 0.3857(10) 0.108(6) Uani 1 1 d .
H9SA H 0.8791 0.9977 0.4226 0.162 Uiso 1 1 calc R
H9SB H 0.8347 0.9466 0.3450 0.162 Uiso 1 1 calc R
H9SC H 0.9721 1.0334 0.3816 0.162 Uiso 1 1 calc R
C11 C 0.2520(7) 0.1085(7) 0.3060(4) 0.0234(19) Uani 1 1 d .
C12 C 0.2364(8) 0.1663(8) 0.3600(4) 0.027(2) Uani 1 1 d .
H12A H 0.2114 0.2250 0.3547 0.033 Uiso 1 1 calc R
C13 C 0.2572(8) 0.1385(8) 0.4207(5) 0.034(2) Uani 1 1 d .
C14 C 0.2978(9) 0.0543(8) 0.4282(5) 0.035(2) Uani 1 1 d .
H14A H 0.3130 0.0356 0.4697 0.042 Uiso 1 1 calc R
C15 C 0.3163(9) -0.0018(8) 0.3774(5) 0.034(2) Uani 1 1 d .
C16 C 0.2922(8) 0.0243(8) 0.3164(5) 0.030(2) Uani 1 1 d .
H16A H 0.3032 -0.0158 0.2808 0.036 Uiso 1 1 calc R
C17 C 0.1119(8) 0.0905(8) 0.1999(4) 0.0254(19) Uani 1 1 d .
C18 C 0.0300(8) 0.1258(9) 0.2307(5) 0.032(2) Uani 1 1 d .
H18A H 0.0635 0.2097 0.2426 0.039 Uiso 1 1 calc R
H18B H 0.0273 0.0977 0.2713 0.039 Uiso 1 1 calc R
C19 C 0.0567(8) -0.0408(8) 0.1829(5) 0.034(2) Uani 1 1 d .
H19A H 0.0544 -0.0689 0.2235 0.040 Uiso 1 1 calc R
H19B H 0.1073 -0.0665 0.1630 0.040 Uiso 1 1 calc R
C21 C 0.6479(9) 0.2305(8) 0.2197(5) 0.035(2) Uani 1 1 d .
C22 C 0.6993(9) 0.2986(8) 0.1800(6) 0.044(3) Uani 1 1 d .
H22A H 0.6472 0.3050 0.1424 0.053 Uiso 1 1 calc R
C23 C 0.8213(11) 0.3572(10) 0.1920(8) 0.062(4) Uani 1 1 d .
C24 C 0.8951(11) 0.3457(11) 0.2479(8) 0.065(4) Uani 1 1 d .
H24A H 0.9796 0.3838 0.2573 0.078 Uiso 1 1 calc R
C25 C 0.8484(10) 0.2794(11) 0.2912(6) 0.051(2) Uani 1 1 d .
C26 C 0.7221(9) 0.2220(10) 0.2718(6) 0.051(2) Uani 1 1 d .
H26A H 0.6873 0.1733 0.2980 0.061 Uiso 1 1 calc R
C27 C 0.4703(8) 0.0483(8) 0.1639(4) 0.0256(19) Uani 1 1 d .
C28 C 0.4855(8) -0.0312(7) 0.2084(4) 0.0261(19) Uani 1 1 d .
H28A H 0.4495 -0.0244 0.2437 0.031 Uiso 1 1 calc R
H28B H 0.5720 -0.0087 0.2293 0.031 Uiso 1 1 calc R
C29 C 0.4852(9) -0.1669(8) 0.1167(5) 0.036(2) Uani 1 1 d .
H29A H 0.4467 -0.2464 0.0907 0.044 Uiso 1 1 calc R
H29B H 0.5710 -0.1465 0.1383 0.044 Uiso 1 1 calc R
C31 C 0.5838(8) 0.5001(8) 0.3088(4) 0.029(2) Uani 1 1 d .
C32 C 0.6285(8) 0.5123(7) 0.2561(4) 0.027(2) Uani 1 1 d .
H32A H 0.6483 0.4550 0.2385 0.033 Uiso 1 1 calc R
C33 C 0.6455(8) 0.6067(8) 0.2280(5) 0.032(2) Uani 1 1 d .
C34 C 0.6237(8) 0.6934(8) 0.2561(4) 0.031(2) Uani 1 1 d .
H34A H 0.6365 0.7585 0.2381 0.038 Uiso 1 1 calc R
C35 C 0.5820(8) 0.6856(8) 0.3122(4) 0.030(2) Uani 1 1 d .
C36 C 0.5623(8) 0.5911(8) 0.3373(4) 0.030(2) Uani 1 1 d .
H36A H 0.5338 0.5858 0.3743 0.036 Uiso 1 1 calc R
C37 C 0.6096(8) 0.3880(8) 0.3943(4) 0.027(2) Uani 1 1 d .
C38 C 0.5658(9) 0.2630(8) 0.3972(4) 0.031(2) Uani 1 1 d .
H38A H 0.5796 0.2212 0.3611 0.037 Uiso 1 1 calc R
H38B H 0.4784 0.2295 0.3907 0.037 Uiso 1 1 calc R
C39 C 0.5849(9) 0.4490(9) 0.4508(5) 0.037(2) Uani 1 1 d .
H39A H 0.6132 0.5307 0.4506 0.044 Uiso 1 1 calc R
H39B H 0.4974 0.4165 0.4439 0.044 Uiso 1 1 calc R
C41 C 0.3515(8) 0.4159(8) 0.1271(4) 0.030(2) Uani 1 1 d .
C42 C 0.3475(9) 0.4595(9) 0.0700(5) 0.040(2) Uani 1 1 d .
H42A H 0.3253 0.5205 0.0673 0.047 Uiso 1 1 calc R
C43 C 0.3744(9) 0.4170(10) 0.0193(5) 0.045(3) Uani 1 1 d .
H43A H 0.3711 0.4475 -0.0187 0.054 Uiso 1 1 calc R
C44 C 0.4074(10) 0.3266(10) 0.0234(5) 0.046(3) Uani 1 1 d .
H44A H 0.4238 0.2931 -0.0124 0.056 Uiso 1 1 calc R
C45 C 0.4153(9) 0.2882(8) 0.0799(5) 0.036(2) Uani 1 1 d .
H45A H 0.4398 0.2286 0.0828 0.044 Uiso 1 1 calc R
C51 C 0.3178(7) 0.4535(7) 0.1804(4) 0.027(2) Uani 1 1 d .
C52 C 0.2799(9) 0.5420(8) 0.1840(5) 0.035(2) Uani 1 1 d .
H52A H 0.2808 0.5830 0.1503 0.042 Uiso 1 1 calc R
C53 C 0.2423(9) 0.5690(8) 0.2347(5) 0.037(2) Uani 1 1 d .
H53A H 0.2141 0.6262 0.2355 0.044 Uiso 1 1 calc R
C54 C 0.2457(8) 0.5115(8) 0.2860(5) 0.033(2) Uani 1 1 d .
H54A H 0.2212 0.5293 0.3225 0.040 Uiso 1 1 calc R
C55 C 0.2857(8) 0.4287(9) 0.2811(5) 0.034(2) Uani 1 1 d .
H55A H 0.2887 0.3902 0.3159 0.041 Uiso 1 1 calc R
C110 C 0.1120(8) 0.1326(9) 0.1357(4) 0.033(2) Uani 1 1 d .
H11A H 0.1622 0.1086 0.1146 0.040 Uiso 1 1 calc R
H11B H 0.1471 0.2167 0.1461 0.040 Uiso 1 1 calc R
C111 C -0.0988(9) 0.0767(10) 0.1821(5) 0.044(3) Uani 1 1 d .
H11C H -0.1497 0.1013 0.2031 0.053 Uiso 1 1 calc R
C112 C -0.0723(9) -0.0906(9) 0.1340(5) 0.045(3) Uani 1 1 d .
H11D H -0.1068 -0.1755 0.1236 0.054 Uiso 1 1 calc R
C113 C -0.0183(9) 0.0833(10) 0.0875(5) 0.040(2) Uani 1 1 d .
H11E H -0.0170 0.1113 0.0462 0.048 Uiso 1 1 calc R
C114 C -0.1521(9) -0.0523(11) 0.1650(6) 0.054(3) Uani 1 1 d .
H11F H -0.2342 -0.0837 0.1337 0.065 Uiso 1 1 calc R
H11G H -0.1571 -0.0812 0.2053 0.065 Uiso 1 1 calc R
C115 C -0.0699(9) -0.0493(11) 0.0711(5) 0.052(3) Uani 1 1 d .
H11H H -0.1521 -0.0829 0.0396 0.062 Uiso 1 1 calc R
H11I H -0.0191 -0.0734 0.0505 0.062 Uiso 1 1 calc R
C116 C -0.0958(9) 0.1205(11) 0.1200(5) 0.050(3) Uani 1 1 d .
H11J H -0.0623 0.2046 0.1310 0.060 Uiso 1 1 calc R
H11K H -0.1783 0.0902 0.0893 0.060 Uiso 1 1 calc R
C131 C 0.2373(11) 0.2003(10) 0.4773(5) 0.049(3) Uani 1 1 d .
H13A H 0.1569 0.1976 0.4633 0.074 Uiso 1 1 calc R
H13B H 0.2976 0.2797 0.4910 0.074 Uiso 1 1 calc R
H13C H 0.2447 0.1636 0.5143 0.074 Uiso 1 1 calc R
C151 C 0.3665(13) -0.0878(11) 0.3887(6) 0.061(3) Uani 1 1 d .
H15A H 0.3442 -0.1213 0.4247 0.091 Uiso 1 1 calc R
H15B H 0.4542 -0.0501 0.4001 0.091 Uiso 1 1 calc R
H15C H 0.3337 -0.1479 0.3485 0.091 Uiso 1 1 calc R
C210 C 0.5309(9) 0.0359(8) 0.1108(5) 0.031(2) Uani 1 1 d .
H21A H 0.5232 0.0865 0.0810 0.038 Uiso 1 1 calc R
H21B H 0.6175 0.0597 0.1323 0.038 Uiso 1 1 calc R
C211 C 0.4245(9) -0.1561(8) 0.1687(5) 0.034(2) Uani 1 1 d .
H21C H 0.4334 -0.2066 0.1990 0.041 Uiso 1 1 calc R
C212 C 0.3360(7) 0.0097(8) 0.1292(4) 0.027(2) Uani 1 1 d .
H21D H 0.3260 0.0602 0.0997 0.033 Uiso 1 1 calc R
H21E H 0.2954 0.0157 0.1624 0.033 Uiso 1 1 calc R
C213 C 0.2776(9) -0.1144(8) 0.0888(5) 0.035(2) Uani 1 1 d .
H21F H 0.1904 -0.1377 0.0665 0.043 Uiso 1 1 calc R
C214 C 0.4737(9) -0.0867(8) 0.0709(4) 0.031(2) Uani 1 1 d .
H21G H 0.5136 -0.0927 0.0368 0.038 Uiso 1 1 calc R
C215 C 0.2909(9) -0.1919(8) 0.1349(5) 0.036(2) Uani 1 1 d .
H21H H 0.2526 -0.2718 0.1096 0.043 Uiso 1 1 calc R
H21I H 0.2507 -0.1863 0.1683 0.043 Uiso 1 1 calc R
C216 C 0.3389(9) -0.1226(8) 0.0374(5) 0.038(2) Uani 1 1 d .
H21J H 0.3292 -0.0726 0.0075 0.046 Uiso 1 1 calc R
H21K H 0.3010 -0.2017 0.0110 0.046 Uiso 1 1 calc R
C231 C 0.8748(14) 0.4261(12) 0.1474(9) 0.089(5) Uani 1 1 d .
H23A H 0.8110 0.4153 0.1077 0.133 Uiso 1 1 calc R
H23B H 0.9321 0.4014 0.1352 0.133 Uiso 1 1 calc R
H23C H 0.9164 0.5067 0.1700 0.133 Uiso 1 1 calc R
C251 C 0.9301(12) 0.2657(16) 0.3489(8) 0.089(6) Uani 1 1 d .
H25A H 0.8946 0.1874 0.3540 0.133 Uiso 1 1 calc R
H25B H 0.9415 0.3182 0.3888 0.133 Uiso 1 1 calc R
H25C H 1.0079 0.2827 0.3419 0.133 Uiso 1 1 calc R
C310 C 0.7474(8) 0.4400(10) 0.4070(5) 0.038(2) Uani 1 1 d .
H31A H 0.7655 0.4011 0.3717 0.046 Uiso 1 1 calc R
H31B H 0.7775 0.5216 0.4062 0.046 Uiso 1 1 calc R
C311 C 0.6312(10) 0.2487(10) 0.4634(5) 0.045(3) Uani 1 1 d .
H31C H 0.6009 0.1660 0.4635 0.054 Uiso 1 1 calc R
C312 C 0.6490(10) 0.4360(9) 0.5178(5) 0.039(2) Uani 1 1 d .
H31D H 0.6320 0.4764 0.5536 0.047 Uiso 1 1 calc R
C313 C 0.8115(9) 0.4270(11) 0.4743(6) 0.051(3) Uani 1 1 d .
H31E H 0.9000 0.4606 0.4816 0.061 Uiso 1 1 calc R
C314 C 0.6049(9) 0.3105(10) 0.5188(5) 0.043(3) Uani 1 1 d .
H31F H 0.5176 0.2763 0.5125 0.051 Uiso 1 1 calc R
H31G H 0.6462 0.3022 0.5619 0.051 Uiso 1 1 calc R
C315 C 0.7653(10) 0.2989(11) 0.4740(5) 0.048(3) Uani 1 1 d .
H31H H 0.7821 0.2593 0.4384 0.058 Uiso 1 1 calc R
H31I H 0.8070 0.2890 0.5164 0.058 Uiso 1 1 calc R
C316 C 0.7860(10) 0.4882(10) 0.5286(5) 0.051(3) Uani 1 1 d .
H31J H 0.8158 0.5700 0.5286 0.061 Uiso 1 1 calc R
H31K H 0.8281 0.4809 0.5718 0.061 Uiso 1 1 calc R
C331 C 0.6859(10) 0.6118(10) 0.1679(5) 0.046(3) Uani 1 1 d .
H33A H 0.6461 0.6473 0.1389 0.069 Uiso 1 1 calc R
H33B H 0.6650 0.5346 0.1446 0.069 Uiso 1 1 calc R
H33C H 0.7731 0.6568 0.1811 0.069 Uiso 1 1 calc R
C351 C 0.5575(10) 0.7817(9) 0.3414(5) 0.042(3) Uani 1 1 d .
H35A H 0.4774 0.7503 0.3467 0.063 Uiso 1 1 calc R
H35B H 0.5613 0.8339 0.3119 0.063 Uiso 1 1 calc R
H35C H 0.6178 0.8228 0.3843 0.063 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N1 U N3 116.8(2) .
N1 U N2 112.0(3) .
N3 U N2 104.6(3) .
N1 U N4 112.5(2) .
N3 U N4 116.5(2) .
N2 U N4 90.9(3) .
N1 U N5 84.0(2) .
N3 U N5 82.7(2) .
N2 U N5 155.4(3) .
N4 U N5 65.2(2) .
N1 U C31 131.8(3) .
N3 U C31 27.7(3) .
N2 U C31 110.1(3) .
N4 U C31 89.0(2) .
N5 U C31 66.2(2) .
C11 N1 C17 114.0(7) .
C11 N1 U 112.4(5) .
C17 N1 U 133.6(5) .
C2S C1S H1SA 109.5 .
C2S C1S H1SB 109.5 .
H1SA C1S H1SB 109.5 .
C2S C1S H1SC 109.5 .
H1SA C1S H1SC 109.5 .
H1SB C1S H1SC 109.5 .
C1S C2S C3S 109(2) .
C1S C2S H2SA 109.9 .
C3S C2S H2SA 109.9 .
C1S C2S H2SB 109.9 .
C3S C2S H2SB 109.9 .
H2SA C2S H2SB 108.3 .
C21 N2 C27 113.8(6) .
C21 N2 U 117.8(5) .
C27 N2 U 128.4(5) .
C3S C3S C2S 112(4) 2_565
C31 N3 C37 119.6(7) .
C31 N3 U 105.2(5) .
C37 N3 U 134.6(6) .
C45 N4 C41 117.4(8) .
C45 N4 U 122.2(6) .
C41 N4 U 120.4(6) .
C55 N5 C51 118.3(8) .
C55 N5 U 121.6(6) .
C51 N5 U 119.7(6) .
C6S C5S H5SA 109.5 .
C6S C5S H5SB 109.5 .
H5SA C5S H5SB 109.5 .
C6S C5S H5SC 109.5 .
H5SA C5S H5SC 109.5 .
H5SB C5S H5SC 109.5 .
C5S C6S C7S 116(2) .
C5S C6S H6SA 108.3 .
C7S C6S H6SA 108.3 .
C5S C6S H6SB 108.3 .
C7S C6S H6SB 108.3 .
H6SA C6S H6SB 107.4 .
C8S C7S C6S 117.0(17) .
C8S C7S H7SA 108.0 .
C6S C7S H7SA 108.0 .
C8S C7S H7SB 108.0 .
C6S C7S H7SB 108.0 .
H7SA C7S H7SB 107.3 .
C9S C8S C7S 114.0(16) .
C9S C8S H8SA 108.8 .
C7S C8S H8SA 108.8 .
C9S C8S H8SB 108.8 .
C7S C8S H8SB 108.8 .
H8SA C8S H8SB 107.7 .
C8S C9S H9SA 109.5 .
C8S C9S H9SB 109.5 .
H9SA C9S H9SB 109.5 .
C8S C9S H9SC 109.5 .
H9SA C9S H9SC 109.5 .
H9SB C9S H9SC 109.5 .
C16 C11 C12 117.6(8) .
C16 C11 N1 120.3(8) .
C12 C11 N1 121.8(8) .
C13 C12 C11 121.1(9) .
C13 C12 H12A 119.5 .
C11 C12 H12A 119.5 .
C12 C13 C14 118.6(9) .
C12 C13 C131 119.8(9) .
C14 C13 C131 121.5(9) .
C15 C14 C13 122.0(9) .
C15 C14 H14A 119.0 .
C13 C14 H14A 119.0 .
C14 C15 C16 119.0(9) .
C14 C15 C151 120.1(9) .
C16 C15 C151 120.9(9) .
C15 C16 C11 121.7(9) .
C15 C16 H16A 119.2 .
C11 C16 H16A 119.2 .
N1 C17 C18 112.5(7) .
N1 C17 C110 107.9(7) .
C18 C17 C110 108.4(8) .
N1 C17 C19 111.6(7) .
C18 C17 C19 107.4(7) .
C110 C17 C19 108.9(7) .
C17 C18 C111 110.9(8) .
C17 C18 H18A 109.5 .
C111 C18 H18A 109.5 .
C17 C18 H18B 109.5 .
C111 C18 H18B 109.5 .
H18A C18 H18B 108.1 .
C17 C19 C112 110.3(8) .
C17 C19 H19A 109.6 .
C112 C19 H19A 109.6 .
C17 C19 H19B 109.6 .
C112 C19 H19B 109.6 .
H19A C19 H19B 108.1 .
C26 C21 C22 117.2(10) .
C26 C21 N2 122.9(10) .
C22 C21 N2 119.8(10) .
C23 C22 C21 123.8(13) .
C23 C22 H22A 118.1 .
C21 C22 H22A 118.1 .
C22 C23 C24 116.4(13) .
C22 C23 C231 123.1(15) .
C24 C23 C231 120.5(12) .
C23 C24 C25 122.6(11) .
C23 C24 H24A 118.7 .
C25 C24 H24A 118.7 .
C26 C25 C24 114.7(12) .
C26 C25 C251 124.1(13) .
C24 C25 C251 120.9(12) .
C21 C26 C25 125.1(13) .
C21 C26 H26A 117.4 .
C25 C26 H26A 117.4 .
N2 C27 C28 112.3(7) .
N2 C27 C212 106.7(7) .
C28 C27 C212 109.4(7) .
N2 C27 C210 113.1(7) .
C28 C27 C210 107.0(7) .
C212 C27 C210 108.3(7) .
C27 C28 C211 110.8(7) .
C27 C28 H28A 109.5 .
C211 C28 H28A 109.5 .
C27 C28 H28B 109.5 .
C211 C28 H28B 109.5 .
H28A C28 H28B 108.1 .
C211 C29 C214 109.2(7) .
C211 C29 H29A 109.8 .
C214 C29 H29A 109.8 .
C211 C29 H29B 109.8 .
C214 C29 H29B 109.8 .
H29A C29 H29B 108.3 .
C32 C31 C36 117.9(8) .
C32 C31 N3 119.6(8) .
C36 C31 N3 122.1(8) .
C32 C31 U 87.9(5) .
C36 C31 U 130.9(6) .
N3 C31 U 47.1(4) .
C31 C32 C33 122.0(9) .
C31 C32 H32A 119.0 .
C33 C32 H32A 119.0 .
C34 C33 C32 119.0(8) .
C34 C33 C331 121.1(9) .
C32 C33 C331 119.9(9) .
C33 C34 C35 120.3(9) .
C33 C34 H34A 119.8 .
C35 C34 H34A 119.8 .
C36 C35 C34 119.6(9) .
C36 C35 C351 121.4(9) .
C34 C35 C351 119.0(9) .
C35 C36 C31 121.0(9) .
C35 C36 H36A 119.5 .
C31 C36 H36A 119.5 .
N3 C37 C38 107.9(7) .
N3 C37 C39 114.3(7) .
C38 C37 C39 107.4(7) .
N3 C37 C310 110.4(7) .
C38 C37 C310 108.5(8) .
C39 C37 C310 108.1(8) .
C37 C38 C311 111.6(8) .
C37 C38 H38A 109.3 .
C311 C38 H38A 109.3 .
C37 C38 H38B 109.3 .
C311 C38 H38B 109.3 .
H38A C38 H38B 108.0 .
C312 C39 C37 111.0(8) .
C312 C39 H39A 109.4 .
C37 C39 H39A 109.4 .
C312 C39 H39B 109.4 .
C37 C39 H39B 109.4 .
H39A C39 H39B 108.0 .
N4 C41 C42 119.3(9) .
N4 C41 C51 116.8(8) .
C42 C41 C51 123.9(9) .
C43 C42 C41 121.8(10) .
C43 C42 H42A 119.1 .
C41 C42 H42A 119.1 .
C42 C43 C44 119.1(9) .
C42 C43 H43A 120.5 .
C44 C43 H43A 120.5 .
C45 C44 C43 118.5(10) .
C45 C44 H44A 120.8 .
C43 C44 H44A 120.8 .
C44 C45 N4 123.9(10) .
C44 C45 H45A 118.1 .
N4 C45 H45A 118.1 .
N5 C51 C41 116.9(8) .
N5 C51 C52 118.6(8) .
C41 C51 C52 124.5(8) .
C53 C52 C51 121.3(9) .
C53 C52 H52A 119.4 .
C51 C52 H52A 119.4 .
C52 C53 C54 119.3(9) .
C52 C53 H53A 120.3 .
C54 C53 H53A 120.3 .
C55 C54 C53 117.2(9) .
C55 C54 H54A 121.4 .
C53 C54 H54A 121.4 .
N5 C55 C54 125.2(9) .
N5 C55 H55A 117.4 .
C54 C55 H55A 117.4 .
C17 C110 C113 110.6(8) .
C17 C110 H11A 109.5 .
C113 C110 H11A 109.5 .
C17 C110 H11B 109.5 .
C113 C110 H11B 109.5 .
H11A C110 H11B 108.1 .
C116 C111 C114 109.7(10) .
C116 C111 C18 109.8(9) .
C114 C111 C18 109.7(9) .
C116 C111 H11C 109.2 .
C114 C111 H11C 109.2 .
C18 C111 H11C 109.2 .
C115 C112 C114 108.9(10) .
C115 C112 C19 110.2(8) .
C114 C112 C19 109.9(8) .
C115 C112 H11D 109.3 .
C114 C112 H11D 109.3 .
C19 C112 H11D 109.3 .
C116 C113 C110 109.6(8) .
C116 C113 C115 109.9(9) .
C110 C113 C115 108.2(8) .
C116 C113 H11E 109.7 .
C110 C113 H11E 109.7 .
C115 C113 H11E 109.7 .
C111 C114 C112 109.4(9) .
C111 C114 H11F 109.8 .
C112 C114 H11F 109.8 .
C111 C114 H11G 109.8 .
C112 C114 H11G 109.8 .
H11F C114 H11G 108.2 .
C112 C115 C113 109.1(9) .
C112 C115 H11H 109.9 .
C113 C115 H11H 109.9 .
C112 C115 H11I 109.9 .
C113 C115 H11I 109.9 .
H11H C115 H11I 108.3 .
C111 C116 C113 109.6(9) .
C111 C116 H11J 109.8 .
C113 C116 H11J 109.8 .
C111 C116 H11K 109.8 .
C113 C116 H11K 109.8 .
H11J C116 H11K 108.2 .
C13 C131 H13A 109.5 .
C13 C131 H13B 109.5 .
H13A C131 H13B 109.5 .
C13 C131 H13C 109.5 .
H13A C131 H13C 109.5 .
H13B C131 H13C 109.5 .
C15 C151 H15A 109.5 .
C15 C151 H15B 109.5 .
H15A C151 H15B 109.5 .
C15 C151 H15C 109.5 .
H15A C151 H15C 109.5 .
H15B C151 H15C 109.5 .
C214 C210 C27 111.2(8) .
C214 C210 H21A 109.4 .
C27 C210 H21A 109.4 .
C214 C210 H21B 109.4 .
C27 C210 H21B 109.4 .
H21A C210 H21B 108.0 .
C29 C211 C215 109.4(8) .
C29 C211 C28 109.1(8) .
C215 C211 C28 110.3(7) .
C29 C211 H21C 109.3 .
C215 C211 H21C 109.3 .
C28 C211 H21C 109.3 .
C27 C212 C213 110.7(7) .
C27 C212 H21D 109.5 .
C213 C212 H21D 109.5 .
C27 C212 H21E 109.5 .
C213 C212 H21E 109.5 .
H21D C212 H21E 108.1 .
C216 C213 C215 110.1(8) .
C216 C213 C212 109.3(8) .
C215 C213 C212 109.2(8) .
C216 C213 H21F 109.4 .
C215 C213 H21F 109.4 .
C212 C213 H21F 109.4 .
C210 C214 C216 108.9(8) .
C210 C214 C29 110.1(7) .
C216 C214 C29 108.1(8) .
C210 C214 H21G 109.9 .
C216 C214 H21G 109.9 .
C29 C214 H21G 109.9 .
C213 C215 C211 109.2(8) .
C213 C215 H21H 109.8 .
C211 C215 H21H 109.8 .
C213 C215 H21I 109.8 .
C211 C215 H21I 109.8 .
H21H C215 H21I 108.3 .
C213 C216 C214 110.2(8) .
C213 C216 H21J 109.6 .
C214 C216 H21J 109.6 .
C213 C216 H21K 109.6 .
C214 C216 H21K 109.6 .
H21J C216 H21K 108.1 .
C23 C231 H23A 109.5 .
C23 C231 H23B 109.5 .
H23A C231 H23B 109.5 .
C23 C231 H23C 109.5 .
H23A C231 H23C 109.5 .
H23B C231 H23C 109.5 .
C25 C251 H25A 109.5 .
C25 C251 H25B 109.5 .
H25A C251 H25B 109.5 .
C25 C251 H25C 109.5 .
H25A C251 H25C 109.5 .
H25B C251 H25C 109.5 .
C313 C310 C37 110.4(8) .
C313 C310 H31A 109.6 .
C37 C310 H31A 109.6 .
C313 C310 H31B 109.6 .
C37 C310 H31B 109.6 .
H31A C310 H31B 108.1 .
C315 C311 C38 110.1(9) .
C315 C311 C314 109.9(9) .
C38 C311 C314 108.6(8) .
C315 C311 H31C 109.4 .
C38 C311 H31C 109.4 .
C314 C311 H31C 109.4 .
C314 C312 C39 109.8(8) .
C314 C312 C316 109.1(9) .
C39 C312 C316 109.2(9) .
C314 C312 H31D 109.6 .
C39 C312 H31D 109.6 .
C316 C312 H31D 109.6 .
C316 C313 C310 109.8(9) .
C316 C313 C315 110.2(10) .
C310 C313 C315 108.8(9) .
C316 C313 H31E 109.3 .
C310 C313 H31E 109.3 .
C315 C313 H31E 109.3 .
C312 C314 C311 109.3(8) .
C312 C314 H31F 109.8 .
C311 C314 H31F 109.8 .
C312 C314 H31G 109.8 .
C311 C314 H31G 109.8 .
H31F C314 H31G 108.3 .
C311 C315 C313 109.0(9) .
C311 C315 H31H 109.9 .
C313 C315 H31H 109.9 .
C311 C315 H31I 109.9 .
C313 C315 H31I 109.9 .
H31H C315 H31I 108.3 .
C313 C316 C312 109.5(8) .
C313 C316 H31J 109.8 .
C312 C316 H31J 109.8 .
C313 C316 H31K 109.8 .
C312 C316 H31K 109.8 .
H31J C316 H31K 108.2 .
C33 C331 H33A 109.5 .
C33 C331 H33B 109.5 .
H33A C331 H33B 109.5 .
C33 C331 H33C 109.5 .
H33A C331 H33C 109.5 .
H33B C331 H33C 109.5 .
C35 C351 H35A 109.5 .
C35 C351 H35B 109.5 .
H35A C351 H35B 109.5 .
C35 C351 H35C 109.5 .
H35A C351 H35C 109.5 .
H35B C351 H35C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U N1 2.253(7) .
U N3 2.263(8) .
U N2 2.307(7) .
U N4 2.474(7) .
U N5 2.494(7) .
U C31 2.979(9) .
N1 C11 1.438(11) .
N1 C17 1.494(11) .
C1S C2S 1.384(16) .
C1S H1SA 0.9800 .
C1S H1SB 0.9800 .
C1S H1SC 0.9800 .
C2S C3S 1.50(5) .
C2S H2SA 0.9900 .
C2S H2SB 0.9900 .
N2 C21 1.446(12) .
N2 C27 1.503(11) .
C3S C3S 1.45(7) 2_565
N3 C31 1.434(12) .
N3 C37 1.483(11) .
N4 C45 1.370(12) .
N4 C41 1.394(12) .
N5 C55 1.335(12) .
N5 C51 1.387(11) .
C5S C6S 1.48(3) .
C5S H5SA 0.9800 .
C5S H5SB 0.9800 .
C5S H5SC 0.9800 .
C6S C7S 1.55(3) .
C6S H6SA 0.9900 .
C6S H6SB 0.9900 .
C7S C8S 1.46(2) .
C7S H7SA 0.9900 .
C7S H7SB 0.9900 .
C8S C9S 1.46(3) .
C8S H8SA 0.9900 .
C8S H8SB 0.9900 .
C9S H9SA 0.9800 .
C9S H9SB 0.9800 .
C9S H9SC 0.9800 .
C11 C16 1.406(13) .
C11 C12 1.412(12) .
C12 C13 1.389(13) .
C12 H12A 0.9500 .
C13 C14 1.398(14) .
C13 C131 1.515(14) .
C14 C15 1.369(14) .
C14 H14A 0.9500 .
C15 C16 1.387(14) .
C15 C151 1.513(14) .
C16 H16A 0.9500 .
C17 C18 1.542(12) .
C17 C110 1.544(12) .
C17 C19 1.545(13) .
C18 C111 1.549(13) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C112 1.552(14) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C21 C26 1.327(16) .
C21 C22 1.395(15) .
C22 C23 1.378(16) .
C22 H22A 0.9500 .
C23 C24 1.40(2) .
C23 C231 1.50(2) .
C24 C25 1.423(19) .
C24 H24A 0.9500 .
C25 C26 1.411(16) .
C25 C251 1.494(19) .
C26 H26A 0.9500 .
C27 C28 1.529(12) .
C27 C212 1.537(12) .
C27 C210 1.552(12) .
C28 C211 1.547(13) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C211 1.529(14) .
C29 C214 1.545(14) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C31 C32 1.384(13) .
C31 C36 1.432(13) .
C32 C33 1.404(13) .
C32 H32A 0.9500 .
C33 C34 1.383(14) .
C33 C331 1.500(14) .
C34 C35 1.430(13) .
C34 H34A 0.9500 .
C35 C36 1.366(13) .
C35 C351 1.518(13) .
C36 H36A 0.9500 .
C37 C38 1.528(13) .
C37 C39 1.542(13) .
C37 C310 1.553(12) .
C38 C311 1.540(13) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C312 1.540(13) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C41 C42 1.411(13) .
C41 C51 1.421(13) .
C42 C43 1.346(15) .
C42 H42A 0.9500 .
C43 C44 1.409(16) .
C43 H43A 0.9500 .
C44 C45 1.365(14) .
C44 H44A 0.9500 .
C45 H45A 0.9500 .
C51 C52 1.422(13) .
C52 C53 1.356(14) .
C52 H52A 0.9500 .
C53 C54 1.409(14) .
C53 H53A 0.9500 .
C54 C55 1.371(14) .
C54 H54A 0.9500 .
C55 H55A 0.9500 .
C110 C113 1.560(13) .
C110 H11A 0.9900 .
C110 H11B 0.9900 .
C111 C116 1.516(16) .
C111 C114 1.519(17) .
C111 H11C 1.0000 .
C112 C115 1.518(16) .
C112 C114 1.541(15) .
C112 H11D 1.0000 .
C113 C116 1.527(15) .
C113 C115 1.564(17) .
C113 H11E 1.0000 .
C114 H11F 0.9900 .
C114 H11G 0.9900 .
C115 H11H 0.9900 .
C115 H11I 0.9900 .
C116 H11J 0.9900 .
C116 H11K 0.9900 .
C131 H13A 0.9800 .
C131 H13B 0.9800 .
C131 H13C 0.9800 .
C151 H15A 0.9800 .
C151 H15B 0.9800 .
C151 H15C 0.9800 .
C210 C214 1.528(13) .
C210 H21A 0.9900 .
C210 H21B 0.9900 .
C211 C215 1.531(14) .
C211 H21C 1.0000 .
C212 C213 1.546(13) .
C212 H21D 0.9900 .
C212 H21E 0.9900 .
C213 C216 1.516(14) .
C213 C215 1.526(14) .
C213 H21F 1.0000 .
C214 C216 1.543(14) .
C214 H21G 1.0000 .
C215 H21H 0.9900 .
C215 H21I 0.9900 .
C216 H21J 0.9900 .
C216 H21K 0.9900 .
C231 H23A 0.9800 .
C231 H23B 0.9800 .
C231 H23C 0.9800 .
C251 H25A 0.9800 .
C251 H25B 0.9800 .
C251 H25C 0.9800 .
C310 C313 1.546(14) .
C310 H31A 0.9900 .
C310 H31B 0.9900 .
C311 C315 1.518(15) .
C311 C314 1.542(16) .
C311 H31C 1.0000 .
C312 C314 1.524(15) .
C312 C316 1.549(16) .
C312 H31D 1.0000 .
C313 C316 1.514(17) .
C313 C315 1.548(17) .
C313 H31E 1.0000 .
C314 H31F 0.9900 .
C314 H31G 0.9900 .
C315 H31H 0.9900 .
C315 H31I 0.9900 .
C316 H31J 0.9900 .
C316 H31K 0.9900 .
C331 H33A 0.9800 .
C331 H33B 0.9800 .
C331 H33C 0.9800 .
C351 H35A 0.9800 .
C351 H35B 0.9800 .
C351 H35C 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_4
N3 U N1 C11 -36.8(6) .
N2 U N1 C11 83.8(6) .
N4 U N1 C11 -175.5(5) .
N5 U N1 C11 -115.5(6) .
C31 U N1 C11 -65.3(7) .
N3 U N1 C17 141.1(7) .
N2 U N1 C17 -98.2(7) .
N4 U N1 C17 2.5(8) .
N5 U N1 C17 62.5(7) .
C31 U N1 C17 112.7(7) .
N1 U N2 C21 -154.6(6) .
N3 U N2 C21 -27.2(7) .
N4 U N2 C21 90.6(7) .
N5 U N2 C21 77.6(9) .
C31 U N2 C21 1.3(7) .
N1 U N2 C27 23.7(8) .
N3 U N2 C27 151.2(7) .
N4 U N2 C27 -91.1(7) .
N5 U N2 C27 -104.0(8) .
C31 U N2 C27 179.6(6) .
C1S C2S C3S C3S -71(4) 2_565
N1 U N3 C31 -130.1(5) .
N2 U N3 C31 105.4(6) .
N4 U N3 C31 6.9(6) .
N5 U N3 C31 -50.7(5) .
N1 U N3 C37 59.3(8) .
N2 U N3 C37 -65.2(8) .
N4 U N3 C37 -163.7(7) .
N5 U N3 C37 138.7(8) .
C31 U N3 C37 -170.6(11) .
N1 U N4 C45 -102.3(7) .
N3 U N4 C45 118.9(7) .
N2 U N4 C45 12.0(7) .
N5 U N4 C45 -173.8(8) .
C31 U N4 C45 122.1(7) .
N1 U N4 C41 78.8(7) .
N3 U N4 C41 -60.0(7) .
N2 U N4 C41 -166.9(6) .
N5 U N4 C41 7.2(6) .
C31 U N4 C41 -56.8(6) .
N1 U N5 C55 60.8(7) .
N3 U N5 C55 -57.2(7) .
N2 U N5 C55 -166.7(7) .
N4 U N5 C55 179.1(8) .
C31 U N5 C55 -80.4(7) .
N1 U N5 C51 -127.1(6) .
N3 U N5 C51 114.8(6) .
N2 U N5 C51 5.4(10) .
N4 U N5 C51 -8.9(6) .
C31 U N5 C51 91.7(6) .
C5S C6S C7S C8S -177.2(19) .
C6S C7S C8S C9S -177.2(17) .
C17 N1 C11 C16 101.6(9) .
U N1 C11 C16 -80.0(9) .
C17 N1 C11 C12 -84.4(10) .
U N1 C11 C12 94.0(8) .
C16 C11 C12 C13 -1.7(13) .
N1 C11 C12 C13 -175.8(8) .
C11 C12 C13 C14 2.1(13) .
C11 C12 C13 C131 -178.8(9) .
C12 C13 C14 C15 -0.7(14) .
C131 C13 C14 C15 -179.8(10) .
C13 C14 C15 C16 -1.1(15) .
C13 C14 C15 C151 176.8(10) .
C14 C15 C16 C11 1.5(14) .
C151 C15 C16 C11 -176.4(10) .
C12 C11 C16 C15 -0.1(13) .
N1 C11 C16 C15 174.1(8) .
C11 N1 C17 C18 60.6(10) .
U N1 C17 C18 -117.4(8) .
C11 N1 C17 C110 -179.9(7) .
U N1 C17 C110 2.2(11) .
C11 N1 C17 C19 -60.3(9) .
U N1 C17 C19 121.8(7) .
N1 C17 C18 C111 177.1(8) .
C110 C17 C18 C111 57.8(10) .
C19 C17 C18 C111 -59.8(10) .
N1 C17 C19 C112 -176.9(7) .
C18 C17 C19 C112 59.3(9) .
C110 C17 C19 C112 -57.9(9) .
C27 N2 C21 C26 -82.0(11) .
U N2 C21 C26 96.5(10) .
C27 N2 C21 C22 95.1(10) .
U N2 C21 C22 -86.3(9) .
C26 C21 C22 C23 -0.4(15) .
N2 C21 C22 C23 -177.8(9) .
C21 C22 C23 C24 -0.1(16) .
C21 C22 C23 C231 177.5(11) .
C22 C23 C24 C25 -1.2(18) .
C231 C23 C24 C25 -178.8(11) .
C23 C24 C25 C26 2.8(17) .
C23 C24 C25 C251 177.6(12) .
C22 C21 C26 C25 2.3(16) .
N2 C21 C26 C25 179.6(9) .
C24 C25 C26 C21 -3.4(16) .
C251 C25 C26 C21 -178.1(11) .
C21 N2 C27 C28 79.1(9) .
U N2 C27 C28 -99.3(8) .
C21 N2 C27 C212 -161.1(8) .
U N2 C27 C212 20.5(10) .
C21 N2 C27 C210 -42.1(10) .
U N2 C27 C210 139.5(6) .
N2 C27 C28 C211 174.9(7) .
C212 C27 C28 C211 56.6(9) .
C210 C27 C28 C211 -60.5(9) .
C37 N3 C31 C32 118.2(9) .
U N3 C31 C32 -54.2(9) .
C37 N3 C31 C36 -69.4(11) .
U N3 C31 C36 118.3(8) .
C37 N3 C31 U 172.3(9) .
N1 U C31 C32 -158.6(5) .
N3 U C31 C32 135.1(9) .
N2 U C31 C32 51.9(6) .
N4 U C31 C32 -38.7(6) .
N5 U C31 C32 -101.9(6) .
N1 U C31 C36 -32.6(10) .
N3 U C31 C36 -98.8(10) .
N2 U C31 C36 177.9(8) .
N4 U C31 C36 87.3(8) .
N5 U C31 C36 24.1(8) .
N1 U C31 N3 66.2(6) .
N2 U C31 N3 -83.3(6) .
N4 U C31 N3 -173.8(6) .
N5 U C31 N3 123.0(6) .
C36 C31 C32 C33 -4.2(13) .
N3 C31 C32 C33 168.6(8) .
U C31 C32 C33 132.1(8) .
C31 C32 C33 C34 4.0(14) .
C31 C32 C33 C331 -175.7(9) .
C32 C33 C34 C35 -1.4(14) .
C331 C33 C34 C35 178.2(9) .
C33 C34 C35 C36 -0.8(13) .
C33 C34 C35 C351 -179.2(9) .
C34 C35 C36 C31 0.6(14) .
C351 C35 C36 C31 178.9(9) .
C32 C31 C36 C35 1.9(14) .
N3 C31 C36 C35 -170.7(8) .
U C31 C36 C35 -112.0(9) .
C31 N3 C37 C38 -171.7(8) .
U N3 C37 C38 -2.1(11) .
C31 N3 C37 C39 69.0(10) .
U N3 C37 C39 -121.5(8) .
C31 N3 C37 C310 -53.2(11) .
U N3 C37 C310 116.4(8) .
N3 C37 C38 C311 176.8(8) .
C39 C37 C38 C311 -59.6(10) .
C310 C37 C38 C311 57.1(10) .
N3 C37 C39 C312 178.1(8) .
C38 C37 C39 C312 58.4(10) .
C310 C37 C39 C312 -58.5(11) .
C45 N4 C41 C42 -4.0(12) .
U N4 C41 C42 174.9(7) .
C45 N4 C41 C51 175.8(8) .
U N4 C41 C51 -5.2(10) .
N4 C41 C42 C43 3.4(15) .
C51 C41 C42 C43 -176.4(9) .
C41 C42 C43 C44 -0.1(16) .
C42 C43 C44 C45 -2.4(16) .
C43 C44 C45 N4 1.7(17) .
C41 N4 C45 C44 1.6(14) .
U N4 C45 C44 -177.4(8) .
C55 N5 C51 C41 -177.7(8) .
U N5 C51 C41 9.9(10) .
C55 N5 C51 C52 1.3(12) .
U N5 C51 C52 -171.0(6) .
N4 C41 C51 N5 -3.1(12) .
C42 C41 C51 N5 176.7(8) .
N4 C41 C51 C52 177.9(8) .
C42 C41 C51 C52 -2.3(14) .
N5 C51 C52 C53 -2.8(13) .
C41 C51 C52 C53 176.1(9) .
C51 C52 C53 C54 2.6(14) .
C52 C53 C54 C55 -1.0(14) .
C51 N5 C55 C54 0.3(14) .
U N5 C55 C54 172.5(7) .
C53 C54 C55 N5 -0.5(15) .
N1 C17 C110 C113 -179.6(7) .
C18 C17 C110 C113 -57.5(10) .
C19 C17 C110 C113 59.1(10) .
C17 C18 C111 C116 -59.9(12) .
C17 C18 C111 C114 60.8(11) .
C17 C19 C112 C115 59.9(11) .
C17 C19 C112 C114 -60.0(11) .
C17 C110 C113 C116 59.4(11) .
C17 C110 C113 C115 -60.4(10) .
C116 C111 C114 C112 61.7(11) .
C18 C111 C114 C112 -59.1(12) .
C115 C112 C114 C111 -61.6(11) .
C19 C112 C114 C111 59.1(12) .
C114 C112 C115 C113 59.6(10) .
C19 C112 C115 C113 -60.9(11) .
C116 C113 C115 C112 -58.8(11) .
C110 C113 C115 C112 60.8(10) .
C114 C111 C116 C113 -60.3(11) .
C18 C111 C116 C113 60.4(12) .
C110 C113 C116 C111 -60.1(12) .
C115 C113 C116 C111 58.6(11) .
N2 C27 C210 C214 -176.5(7) .
C28 C27 C210 C214 59.3(9) .
C212 C27 C210 C214 -58.5(9) .
C214 C29 C211 C215 61.5(10) .
C214 C29 C211 C28 -59.2(10) .
C27 C28 C211 C29 62.2(9) .
C27 C28 C211 C215 -58.0(10) .
N2 C27 C212 C213 -179.8(7) .
C28 C27 C212 C213 -58.1(10) .
C210 C27 C212 C213 58.1(10) .
C27 C212 C213 C216 -60.0(10) .
C27 C212 C213 C215 60.4(10) .
C27 C210 C214 C216 59.2(10) .
C27 C210 C214 C29 -59.2(10) .
C211 C29 C214 C210 58.4(10) .
C211 C29 C214 C216 -60.4(10) .
C216 C213 C215 C211 59.5(10) .
C212 C213 C215 C211 -60.4(10) .
C29 C211 C215 C213 -60.4(10) .
C28 C211 C215 C213 59.5(10) .
C215 C213 C216 C214 -59.8(10) .
C212 C213 C216 C214 60.1(10) .
C210 C214 C216 C213 -59.9(10) .
C29 C214 C216 C213 59.7(10) .
N3 C37 C310 C313 -176.2(8) .
C38 C37 C310 C313 -58.0(11) .
C39 C37 C310 C313 58.1(11) .
C37 C38 C311 C315 -59.3(11) .
C37 C38 C311 C314 61.0(11) .
C37 C39 C312 C314 -59.8(11) .
C37 C39 C312 C316 59.7(11) .
C37 C310 C313 C316 -60.3(12) .
C37 C310 C313 C315 60.4(11) .
C39 C312 C314 C311 59.5(11) .
C316 C312 C314 C311 -60.2(10) .
C315 C311 C314 C312 60.9(11) .
C38 C311 C314 C312 -59.5(11) .
C38 C311 C315 C313 60.1(12) .
C314 C311 C315 C313 -59.5(11) .
C316 C313 C315 C311 59.5(11) .
C310 C313 C315 C311 -61.0(11) .
C310 C313 C316 C312 60.3(12) .
C315 C313 C316 C312 -59.5(11) .
C314 C312 C316 C313 60.1(11) .
C39 C312 C316 C313 -59.9(11) .
