#------------------------------------------------------------------------------
#$Date: 2016-03-22 21:44:41 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179024 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/22/4122214.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_4122214
loop_
_publ_author_name
'Arnold, Polly L.'
'Stevens, Charlotte J.'
'Farnaby, Joy H.'
'Gardiner, Michael G.'
'Nichol, Gary S.'
'Love, Jason B.'
_publ_section_title
;
 New Chemistry from an Old Reagent: Mono- and Dinuclear Macrocyclic
 Uranium(III) Complexes from [U(BH4)3(THF)2].
;
_journal_issue                   29
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10218
_journal_page_last               10221
_journal_paper_doi               10.1021/ja504835a
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C88 H90 B3 N14 Na1 U2, 3(C5 H5 N1)'
_chemical_formula_sum            'C103 H105 B3 N17 Na U2'
_chemical_formula_weight         2112.52
_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                103.397(2)
_cell_angle_beta                 101.111(2)
_cell_angle_gamma                99.360(2)
_cell_formula_units_Z            2
_cell_length_a                   11.6073(2)
_cell_length_b                   16.4500(3)
_cell_length_c                   26.2923(6)
_cell_measurement_reflns_used    13257
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      26.9660
_cell_measurement_theta_min      3.4020
_cell_volume                     4677.75(18)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_molecular_graphics    ORTEP
_computing_publication_material  MERCURY
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SUPERFLIP
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 16.1042
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω 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  0.0549
_diffrn_reflns_av_sigmaI/netI    0.0643
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            68401
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    3.520
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            BROWN
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.6357
_exptl_crystal_size_mid          0.1992
_exptl_crystal_size_min          0.0232
_refine_diff_density_max         2.344
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1172
_refine_ls_number_reflns         19119
_refine_ls_number_restraints     180
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0333P)²+6.0556P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0922
_reflns_number_gt                13698
_reflns_number_total             19119
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ja504835a_si_002.cif
_cod_data_source_block           '[Na(py)4][(UBH4)2(u-BH4)L(A)(py)2]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'TRICLINIC' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4122212--4122215.cif.
;
_cod_original_cell_volume        4677.74(16)
_cod_database_code               4122214
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8876(5) 0.0758(4) 0.2307(2) 0.0363(14) Uani 1 1 d . . .
H1 H 0.9634 0.0652 0.2261 0.044 Uiso 1 1 calc R . .
C2 C 0.7904(5) 0.0509(4) 0.1851(2) 0.0337(13) Uani 1 1 d . . .
C3 C 0.7901(6) 0.0180(5) 0.1311(3) 0.057(2) Uani 1 1 d . . .
H3 H 0.8567 0.0042 0.1176 0.069 Uiso 1 1 calc R . .
C4 C 0.6766(6) 0.0092(4) 0.1014(2) 0.0508(18) Uani 1 1 d . . .
H4 H 0.6496 -0.0116 0.0634 0.061 Uiso 1 1 calc R . .
C5 C 0.6067(5) 0.0366(4) 0.1374(2) 0.0315(13) Uani 1 1 d . . .
C6 C 0.4737(5) 0.0354(3) 0.1229(2) 0.0303(13) Uani 1 1 d . . .
C7 C 0.4018(5) -0.0511(4) 0.1267(2) 0.0407(15) Uani 1 1 d . . .
H7A H 0.4256 -0.0545 0.1642 0.049 Uiso 1 1 calc R . .
H7B H 0.3152 -0.0502 0.1190 0.049 Uiso 1 1 calc R . .
C8 C 0.4181(7) -0.1321(4) 0.0893(3) 0.0598(19) Uani 1 1 d . . .
H8A H 0.3698 -0.1823 0.0951 0.090 Uiso 1 1 calc R . .
H8B H 0.5031 -0.1350 0.0971 0.090 Uiso 1 1 calc R . .
H8C H 0.3918 -0.1310 0.0518 0.090 Uiso 1 1 calc R . .
C9 C 0.4363(5) 0.0423(4) 0.0646(2) 0.0400(15) Uani 1 1 d . . .
H9A H 0.4571 -0.0054 0.0399 0.048 Uiso 1 1 calc R . .
H9B H 0.3480 0.0359 0.0545 0.048 Uiso 1 1 calc R . .
C10 C 0.4968(6) 0.1273(4) 0.0569(2) 0.0521(17) Uani 1 1 d . . .
H10A H 0.4695 0.1278 0.0193 0.078 Uiso 1 1 calc R . .
H10B H 0.5843 0.1336 0.0659 0.078 Uiso 1 1 calc R . .
H10C H 0.4751 0.1749 0.0806 0.078 Uiso 1 1 calc R . .
C11 C 0.4320(5) 0.1055(3) 0.1594(2) 0.0303(13) Uani 1 1 d . . .
C12 C 0.3343(5) 0.1414(4) 0.1444(2) 0.0435(16) Uani 1 1 d . . .
H12 H 0.2859 0.1303 0.1090 0.052 Uiso 1 1 calc R . .
C13 C 0.3207(5) 0.1957(4) 0.1902(2) 0.0442(16) Uani 1 1 d . . .
H13 H 0.2618 0.2294 0.1924 0.053 Uiso 1 1 calc R . .
C14 C 0.4103(5) 0.1917(4) 0.2329(2) 0.0315(13) Uani 1 1 d . . .
C15 C 0.4347(5) 0.2339(4) 0.2878(2) 0.0315(13) Uani 1 1 d . . .
H15 H 0.3865 0.2723 0.2998 0.038 Uiso 1 1 calc R . .
C16 C 0.5399(4) 0.2673(3) 0.3783(2) 0.0273(12) Uani 1 1 d . . .
C17 C 0.5172(5) 0.2223(4) 0.4143(2) 0.0344(13) Uani 1 1 d . . .
H17 H 0.4892 0.1619 0.4023 0.041 Uiso 1 1 calc R . .
C18 C 0.5354(5) 0.2653(4) 0.4694(2) 0.0415(15) Uani 1 1 d . . .
H18 H 0.5193 0.2331 0.4939 0.050 Uiso 1 1 calc R . .
C19 C 0.5751(5) 0.3511(4) 0.4880(2) 0.0380(14) Uani 1 1 d . . .
H19 H 0.5851 0.3785 0.5251 0.046 Uiso 1 1 calc R . .
C20 C 0.6018(5) 0.4006(4) 0.4523(2) 0.0299(13) Uani 1 1 d . . .
C21 C 0.5848(4) 0.3583(3) 0.3960(2) 0.0271(12) Uani 1 1 d . . .
C22 C 0.6146(4) 0.4069(3) 0.3618(2) 0.0267(12) Uani 1 1 d . . .
H22 H 0.6041 0.3787 0.3248 0.032 Uiso 1 1 calc R . .
C23 C 0.6461(5) 0.4883(4) 0.4700(2) 0.0364(14) Uani 1 1 d . . .
H23 H 0.6560 0.5163 0.5070 0.044 Uiso 1 1 calc R . .
C24 C 0.6767(5) 0.5371(4) 0.4362(2) 0.0311(13) Uani 1 1 d . . .
C25 C 0.6592(4) 0.4948(3) 0.3795(2) 0.0273(12) Uani 1 1 d . . .
C26 C 0.7248(5) 0.6268(4) 0.4544(2) 0.0446(16) Uani 1 1 d . . .
H26 H 0.7339 0.6560 0.4911 0.053 Uiso 1 1 calc R . .
C27 C 0.7573(6) 0.6709(4) 0.4208(3) 0.0482(17) Uani 1 1 d . . .
H27 H 0.7914 0.7306 0.4342 0.058 Uiso 1 1 calc R . .
C28 C 0.7417(5) 0.6303(4) 0.3657(2) 0.0410(15) Uani 1 1 d . . .
H28 H 0.7655 0.6630 0.3426 0.049 Uiso 1 1 calc R . .
C29 C 0.6932(5) 0.5448(4) 0.3449(2) 0.0318(13) Uani 1 1 d . . .
C30 C 0.5746(5) 0.4786(3) 0.2576(2) 0.0331(13) Uani 1 1 d . . .
H30 H 0.5076 0.4815 0.2732 0.040 Uiso 1 1 calc R . .
C31 C 0.5526(5) 0.4438(4) 0.2015(2) 0.0360(14) Uani 1 1 d . . .
C32 C 0.4445(5) 0.4011(4) 0.1645(3) 0.0504(17) Uani 1 1 d . . .
H32 H 0.3670 0.3920 0.1717 0.060 Uiso 1 1 calc R . .
C33 C 0.4716(6) 0.3746(4) 0.1155(2) 0.0466(16) Uani 1 1 d . . .
H33 H 0.4164 0.3427 0.0825 0.056 Uiso 1 1 calc R . .
C34 C 0.5952(5) 0.4032(4) 0.1232(2) 0.0326(13) Uani 1 1 d . . .
C35 C 0.6698(5) 0.3907(4) 0.0814(2) 0.0337(13) Uani 1 1 d . . .
C36 C 0.5907(6) 0.3388(4) 0.0253(2) 0.0460(16) Uani 1 1 d . . .
H36A H 0.6444 0.3197 0.0021 0.055 Uiso 1 1 calc R . .
H36B H 0.5410 0.2869 0.0294 0.055 Uiso 1 1 calc R . .
C37 C 0.5081(7) 0.3842(5) -0.0036(3) 0.064(2) Uani 1 1 d . . .
H37A H 0.4624 0.3454 -0.0385 0.096 Uiso 1 1 calc R . .
H37B H 0.5558 0.4347 -0.0094 0.096 Uiso 1 1 calc R . .
H37C H 0.4523 0.4021 0.0182 0.096 Uiso 1 1 calc R . .
C38 C 0.7324(6) 0.4794(4) 0.0794(2) 0.0461(16) Uani 1 1 d . . .
H38A H 0.6702 0.5111 0.0691 0.055 Uiso 1 1 calc R . .
H38B H 0.7812 0.5116 0.1159 0.055 Uiso 1 1 calc R . .
C39 C 0.8137(7) 0.4760(5) 0.0399(3) 0.074(2) Uani 1 1 d . . .
H39A H 0.8506 0.5344 0.0407 0.112 Uiso 1 1 calc R . .
H39B H 0.7657 0.4455 0.0035 0.112 Uiso 1 1 calc R . .
H39C H 0.8768 0.4459 0.0503 0.112 Uiso 1 1 calc R . .
C40 C 0.7667(5) 0.3431(4) 0.0992(2) 0.0344(13) Uani 1 1 d . . .
C41 C 0.7897(6) 0.2678(4) 0.0706(3) 0.0515(17) Uani 1 1 d . . .
H41 H 0.7460 0.2342 0.0356 0.062 Uiso 1 1 calc R . .
C42 C 0.8876(6) 0.2506(4) 0.1021(3) 0.0549(19) Uani 1 1 d . . .
H42 H 0.9238 0.2030 0.0934 0.066 Uiso 1 1 calc R . .
C43 C 0.9223(5) 0.3170(4) 0.1492(2) 0.0374(14) Uani 1 1 d . . .
C44 C 1.0185(5) 0.3325(4) 0.1944(2) 0.0384(14) Uani 1 1 d . . .
H44 H 1.0735 0.2955 0.1933 0.046 Uiso 1 1 calc R . .
C45 C 1.1361(5) 0.4064(4) 0.2803(2) 0.0296(12) Uani 1 1 d . . .
C46 C 1.2220(5) 0.4806(4) 0.2945(2) 0.0400(15) Uani 1 1 d . . .
H46 H 1.2150 0.5208 0.2740 0.048 Uiso 1 1 calc R . .
C47 C 1.3209(5) 0.4985(4) 0.3392(2) 0.0405(15) Uani 1 1 d . . .
H47 H 1.3795 0.5503 0.3480 0.049 Uiso 1 1 calc R . .
C48 C 1.3335(5) 0.4443(4) 0.3694(2) 0.0347(14) Uani 1 1 d . . .
H48 H 1.4007 0.4582 0.3993 0.042 Uiso 1 1 calc R . .
C49 C 1.2476(5) 0.3656(4) 0.3573(2) 0.0283(12) Uani 1 1 d . . .
C50 C 1.1469(4) 0.3450(3) 0.3111(2) 0.0263(12) Uani 1 1 d . . .
C51 C 1.2589(5) 0.3071(4) 0.3873(2) 0.0306(13) Uani 1 1 d . . .
H51 H 1.3268 0.3200 0.4168 0.037 Uiso 1 1 calc R . .
C52 C 1.0624(4) 0.2683(3) 0.2995(2) 0.0266(12) Uani 1 1 d . . .
H52 H 0.9953 0.2547 0.2695 0.032 Uiso 1 1 calc R . .
C53 C 1.1764(5) 0.2308(4) 0.3765(2) 0.0310(13) Uani 1 1 d . . .
C54 C 1.0746(4) 0.2110(3) 0.3310(2) 0.0281(12) Uani 1 1 d . . .
C55 C 1.1889(5) 0.1724(4) 0.4085(2) 0.0421(15) Uani 1 1 d . . .
H55 H 1.2572 0.1844 0.4377 0.050 Uiso 1 1 calc R . .
C56 C 1.1043(6) 0.1005(4) 0.3975(3) 0.0484(17) Uani 1 1 d . . .
H56 H 1.1128 0.0625 0.4196 0.058 Uiso 1 1 calc R . .
C57 C 1.0019(5) 0.0799(4) 0.3533(3) 0.0420(15) Uani 1 1 d . . .
H57 H 0.9435 0.0285 0.3464 0.050 Uiso 1 1 calc R . .
C58 C 0.9864(5) 0.1322(3) 0.3211(2) 0.0301(13) Uani 1 1 d . . .
C59 C 0.7667(6) 0.1404(4) 0.4196(2) 0.0512(17) Uani 1 1 d . . .
H59 H 0.7022 0.0916 0.4089 0.061 Uiso 1 1 calc R . .
C60 C 0.8394(7) 0.1607(6) 0.4702(3) 0.071(2) Uani 1 1 d . . .
H60 H 0.8224 0.1285 0.4946 0.085 Uiso 1 1 calc R . .
C61 C 0.9342(8) 0.2259(6) 0.4851(3) 0.073(2) Uani 1 1 d . . .
H61 H 0.9882 0.2387 0.5194 0.088 Uiso 1 1 calc R . .
C62 C 0.9529(6) 0.2736(5) 0.4509(3) 0.060(2) Uani 1 1 d . . .
H62 H 1.0202 0.3204 0.4607 0.072 Uiso 1 1 calc R . .
C63 C 0.8725(6) 0.2534(4) 0.4013(2) 0.0434(15) Uani 1 1 d . . .
H63 H 0.8831 0.2898 0.3785 0.052 Uiso 1 1 calc R . .
C64 C 0.9505(6) 0.4703(4) 0.3779(2) 0.0509(17) Uani 1 1 d U . .
H64 H 0.8936 0.4172 0.3651 0.061 Uiso 1 1 calc R . .
C65 C 1.0116(8) 0.4956(6) 0.4303(3) 0.079(2) Uani 1 1 d U . .
H65 H 0.9898 0.4637 0.4542 0.095 Uiso 1 1 calc R . .
C66 C 1.0995(8) 0.5630(7) 0.4486(3) 0.083(3) Uani 1 1 d U . .
H66 H 1.1473 0.5775 0.4844 0.099 Uiso 1 1 calc R . .
C67 C 1.1199(7) 0.6099(6) 0.4161(3) 0.080(3) Uani 1 1 d U . .
H67 H 1.1832 0.6596 0.4286 0.096 Uiso 1 1 calc R . .
C68 C 1.0520(6) 0.5891(5) 0.3643(3) 0.062(2) Uani 1 1 d U . .
H68 H 1.0653 0.6268 0.3426 0.074 Uiso 1 1 calc R . .
C69 C 1.1089(7) 0.5500(5) 0.1369(3) 0.067(2) Uani 1 1 d . . .
H69 H 1.0405 0.5183 0.1439 0.081 Uiso 1 1 calc R . .
C70 C 1.2003(7) 0.5113(5) 0.1303(3) 0.074(2) Uani 1 1 d . . .
H70 H 1.1960 0.4543 0.1328 0.089 Uiso 1 1 calc R . .
C71 C 1.2996(8) 0.5553(6) 0.1201(3) 0.076(2) Uani 1 1 d . . .
H71 H 1.3661 0.5298 0.1158 0.091 Uiso 1 1 calc R . .
C72 C 1.3013(7) 0.6368(5) 0.1162(3) 0.069(2) Uani 1 1 d . . .
H72 H 1.3678 0.6688 0.1080 0.083 Uiso 1 1 calc R . .
C73 C 1.2046(7) 0.6710(5) 0.1243(3) 0.068(2) Uani 1 1 d . . .
H73 H 1.2077 0.7284 0.1228 0.081 Uiso 1 1 calc R . .
C74 C 0.6819(7) 0.6803(5) 0.1844(3) 0.060(2) Uani 1 1 d . . .
H74 H 0.6898 0.6225 0.1787 0.071 Uiso 1 1 calc R . .
C75 C 0.5853(7) 0.7010(5) 0.2022(3) 0.064(2) Uani 1 1 d . . .
H75 H 0.5289 0.6595 0.2098 0.077 Uiso 1 1 calc R . .
C76 C 0.5719(7) 0.7852(5) 0.2089(3) 0.071(2) Uani 1 1 d . . .
H76 H 0.5047 0.8022 0.2205 0.086 Uiso 1 1 calc R . .
C77 C 0.6553(7) 0.8420(5) 0.1988(3) 0.061(2) Uani 1 1 d . . .
H77 H 0.6481 0.8997 0.2028 0.073 Uiso 1 1 calc R . .
C78 C 0.7506(6) 0.8149(5) 0.1825(3) 0.061(2) Uani 1 1 d . . .
H78 H 0.8104 0.8561 0.1766 0.073 Uiso 1 1 calc R . .
C79 C 0.8210(9) 0.7778(7) 0.0504(4) 0.100(3) Uani 1 1 d . . .
H79 H 0.7819 0.8031 0.0766 0.120 Uiso 1 1 calc R . .
C80 C 0.7881(9) 0.7845(7) -0.0013(4) 0.099(3) Uani 1 1 d . . .
H80 H 0.7287 0.8157 -0.0101 0.119 Uiso 1 1 calc R . .
C81 C 0.8385(10) 0.7478(8) -0.0388(5) 0.119(4) Uani 1 1 d . . .
H81 H 0.8179 0.7536 -0.0743 0.143 Uiso 1 1 calc R . .
C82 C 0.9171(11) 0.7033(7) -0.0259(4) 0.109(3) Uani 1 1 d . . .
H82 H 0.9489 0.6724 -0.0531 0.131 Uiso 1 1 calc R . .
C83 C 0.9536(8) 0.7003(6) 0.0246(4) 0.092(3) Uani 1 1 d . . .
H83 H 1.0161 0.6712 0.0326 0.111 Uiso 1 1 calc R . .
C84 C 1.1071(9) 0.9164(6) 0.1797(4) 0.100(3) Uani 1 1 d U . .
H84 H 1.0743 0.9071 0.1423 0.120 Uiso 1 1 calc R . .
C85 C 1.1802(11) 0.9939(7) 0.2079(5) 0.114(4) Uani 1 1 d U . .
H85 H 1.1978 1.0367 0.1900 0.137 Uiso 1 1 calc R . .
C86 C 1.2267(10) 1.0098(8) 0.2603(6) 0.120(4) Uani 1 1 d U . .
H86 H 1.2757 1.0638 0.2811 0.144 Uiso 1 1 calc R . .
C87 C 1.2023(12) 0.9488(8) 0.2814(6) 0.157(5) Uani 1 1 d U . .
H87 H 1.2387 0.9564 0.3183 0.188 Uiso 1 1 calc R . .
C88 C 1.1276(11) 0.8747(7) 0.2535(5) 0.141(5) Uani 1 1 d U . .
H88 H 1.1073 0.8339 0.2725 0.169 Uiso 1 1 calc R . .
C89 C 0.1010(12) 0.0766(6) 0.5667(4) 0.089(3) Uani 1 1 d . . .
H89 H 0.1049 0.0424 0.5329 0.107 Uiso 1 1 calc R . .
C90 C 0.1967(9) 0.0982(6) 0.6058(5) 0.088(3) Uani 1 1 d . . .
H90 H 0.2677 0.0796 0.6002 0.106 Uiso 1 1 calc R . .
C91 C 0.1951(11) 0.1467(7) 0.6541(4) 0.100(4) Uani 1 1 d . . .
H91 H 0.2633 0.1613 0.6837 0.120 Uiso 1 1 calc R . .
C92 C 0.0935(15) 0.1740(6) 0.6595(5) 0.107(4) Uani 1 1 d . . .
H92 H 0.0898 0.2102 0.6928 0.129 Uiso 1 1 calc R . .
C93 C -0.0033(11) 0.1492(8) 0.6169(7) 0.106(4) Uani 1 1 d . . .
H93 H -0.0748 0.1686 0.6206 0.127 Uiso 1 1 calc R . .
C94 C 0.3696(14) 0.7707(7) 0.3898(5) 0.155(6) Uani 1 1 d D . .
H94 H 0.3647 0.7925 0.4259 0.186 Uiso 1 1 calc R . .
C95 C 0.4704(11) 0.7525(6) 0.3809(5) 0.109(4) Uani 1 1 d D . .
H95 H 0.5394 0.7624 0.4095 0.131 Uiso 1 1 calc R . .
C96 C 0.4722(11) 0.7189(6) 0.3288(6) 0.108(4) Uani 1 1 d D . .
H96 H 0.5437 0.7058 0.3198 0.129 Uiso 1 1 calc R . .
C97 C 0.3747(16) 0.7052(8) 0.2918(5) 0.145(6) Uani 1 1 d D . .
H97 H 0.3711 0.6793 0.2551 0.174 Uiso 1 1 calc R . .
C98 C 0.2840(14) 0.7279(10) 0.3065(10) 0.193(10) Uani 1 1 d D . .
H98 H 0.2138 0.7182 0.2786 0.231 Uiso 1 1 calc R . .
C99 C 0.4053(17) 1.0105(8) 0.4695(10) 0.157(6) Uani 1 1 d D . .
H99 H 0.3375 1.0177 0.4456 0.189 Uiso 1 1 calc R A 1
C100 C 0.5974(16) 0.9839(7) 0.4809(11) 0.148(7) Uani 1 1 d D . .
H100 H 0.6650 0.9727 0.4673 0.178 Uiso 1 1 calc R B 1
C102 C 1.0012(12) 0.0266(11) 0.0524(5) 0.208(10) Uani 1 1 d D . .
H102 H 0.9988 0.0467 0.0891 0.250 Uiso 1 1 calc R C 1
C103 C 0.9220(13) 0.0130(10) -0.0399(7) 0.179(7) Uani 1 1 d D . .
H103 H 0.8640 0.0242 -0.0667 0.214 Uiso 1 1 calc R D 1
B1 B 0.5642(7) -0.0118(5) 0.3034(3) 0.0396(17) Uani 1 1 d D . .
B2 B 0.9510(6) 0.6203(5) 0.2374(3) 0.0407(18) Uani 1 1 d D . .
B3 B 0.7562(6) 0.2973(4) 0.2610(3) 0.0279(13) Uani 1 1 d D . .
N1 N 0.8793(4) 0.1123(3) 0.27827(18) 0.0284(10) Uani 1 1 d . . .
N2 N 0.6756(4) 0.0623(3) 0.18831(17) 0.0282(10) Uani 1 1 d . . .
N3 N 0.4776(4) 0.1348(3) 0.21346(16) 0.0273(10) Uani 1 1 d . . .
N4 N 0.5216(4) 0.2221(3) 0.32289(16) 0.0248(10) Uani 1 1 d . . .
N5 N 0.6820(4) 0.5071(3) 0.28908(17) 0.0281(10) Uani 1 1 d . . .
N6 N 0.6462(4) 0.4447(3) 0.17571(17) 0.0298(10) Uani 1 1 d . . .
N7 N 0.8469(4) 0.3743(3) 0.14754(17) 0.0319(11) Uani 1 1 d . . .
N8 N 1.0357(4) 0.3944(3) 0.23717(17) 0.0293(10) Uani 1 1 d . . .
N9 N 0.7821(4) 0.1865(3) 0.38411(18) 0.0346(11) Uani 1 1 d . . .
N10 N 0.9668(4) 0.5164(3) 0.34347(17) 0.0292(10) Uani 1 1 d U . .
N11 N 1.1072(5) 0.6304(4) 0.1341(2) 0.0615(16) Uani 1 1 d . . .
N12 N 0.7658(5) 0.7352(4) 0.1744(3) 0.0642(17) Uani 1 1 d . . .
N13 N 0.9073(7) 0.7361(5) 0.0648(3) 0.082(2) Uani 1 1 d . . .
N14 N 1.0801(6) 0.8544(4) 0.2016(3) 0.0752(19) Uani 1 1 d U . .
N15 N -0.0001(9) 0.0989(7) 0.5708(4) 0.105(3) Uani 1 1 d . . .
N16 N 0.2757(16) 0.7598(8) 0.3511(7) 0.163(6) Uani 1 1 d D . .
N17 N 0.501(2) 0.9947(8) 0.4509(6) 0.153(5) Uani 0.50 1 d PD E 1
N18 N 0.9228(10) 0.0401(8) 0.0135(7) 0.165(6) Uani 0.50 1 d PD F 1
C101 C 0.501(2) 0.9947(8) 0.4509(6) 0.153(5) Uani 0.50 1 d PD E 2
H101 H 0.4992 0.9912 0.4142 0.183 Uiso 0.50 1 calc PR E 2
C104 C 0.9228(10) 0.0401(8) 0.0135(7) 0.165(6) Uani 0.50 1 d PD F 2
H104 H 0.8636 0.0704 0.0230 0.198 Uiso 0.50 1 calc PR F 2
U1 U 0.658484(17) 0.131060(13) 0.280046(8) 0.02545(6) Uani 1 1 d D . .
U2 U 0.844552(17) 0.460831(13) 0.238725(7) 0.02652(6) Uani 1 1 d D . .
Na1 Na 0.9538(2) 0.70991(17) 0.15324(11) 0.0578(7) Uani 1 1 d . . .
H1A H 0.526(3) -0.019(3) 0.2629(11) 0.040(4) Uiso 1 1 d D . .
H1B H 0.658(2) -0.004(3) 0.3093(16) 0.040(4) Uiso 1 1 d D . .
H1C H 0.548(3) 0.044(2) 0.3276(14) 0.040(4) Uiso 1 1 d D . .
H1D H 0.529(3) -0.064(2) 0.3160(16) 0.040(4) Uiso 1 1 d D . .
H2A H 0.897(3) 0.587(2) 0.1978(11) 0.040(4) Uiso 1 1 d D . .
H2B H 1.019(3) 0.585(2) 0.2466(16) 0.040(4) Uiso 1 1 d D . .
H2C H 0.896(3) 0.619(3) 0.2660(14) 0.040(4) Uiso 1 1 d D . .
H2D H 0.989(3) 0.6862(17) 0.2418(16) 0.040(4) Uiso 1 1 d D . .
H3A H 0.749(3) 0.2344(16) 0.2347(11) 0.040(4) Uiso 1 1 d D . .
H3B H 0.732(3) 0.2889(12) 0.2979(11) 0.040(4) Uiso 1 1 d D . .
H3C H 0.6986(19) 0.3327(17) 0.2421(14) 0.040(4) Uiso 1 1 d D . .
H3D H 0.850(2) 0.3303(16) 0.2717(14) 0.040(4) Uiso 1 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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 C1 C2 123.5(5) .
N1 C1 H1 118.2 .
C2 C1 H1 118.2 .
N2 C2 C3 108.9(5) .
N2 C2 C1 122.1(5) .
C3 C2 C1 128.9(5) .
C4 C3 C2 107.4(5) .
C4 C3 H3 126.3 .
C2 C3 H3 126.3 .
C3 C4 C5 107.5(5) .
C3 C4 H4 126.3 .
C5 C4 H4 126.3 .
N2 C5 C4 109.6(5) .
N2 C5 C6 124.0(4) .
C4 C5 C6 126.3(5) .
C5 C6 C11 115.7(4) .
C5 C6 C9 109.8(4) .
C11 C6 C9 107.8(4) .
C5 C6 C7 108.8(4) .
C11 C6 C7 105.6(4) .
C9 C6 C7 108.9(5) .
C8 C7 C6 116.1(5) .
C8 C7 H7A 108.3 .
C6 C7 H7A 108.3 .
C8 C7 H7B 108.3 .
C6 C7 H7B 108.3 .
H7A C7 H7B 107.4 .
C7 C8 H8A 109.5 .
C7 C8 H8B 109.5 .
H8A C8 H8B 109.5 .
C7 C8 H8C 109.5 .
H8A C8 H8C 109.5 .
H8B C8 H8C 109.5 .
C10 C9 C6 113.4(5) .
C10 C9 H9A 108.9 .
C6 C9 H9A 108.9 .
C10 C9 H9B 108.9 .
C6 C9 H9B 108.9 .
H9A C9 H9B 107.7 .
C9 C10 H10A 109.5 .
C9 C10 H10B 109.5 .
H10A C10 H10B 109.5 .
C9 C10 H10C 109.5 .
H10A C10 H10C 109.5 .
H10B C10 H10C 109.5 .
N3 C11 C12 109.7(5) .
N3 C11 C6 123.7(4) .
C12 C11 C6 126.1(5) .
C13 C12 C11 107.6(5) .
C13 C12 H12 126.2 .
C11 C12 H12 126.2 .
C12 C13 C14 106.8(5) .
C12 C13 H13 126.6 .
C14 C13 H13 126.6 .
N3 C14 C13 109.2(5) .
N3 C14 C15 121.2(5) .
C13 C14 C15 129.6(5) .
N4 C15 C14 121.9(5) .
N4 C15 H15 119.0 .
C14 C15 H15 119.0 .
C17 C16 N4 119.1(5) .
C17 C16 C21 120.5(5) .
N4 C16 C21 120.4(5) .
C16 C17 C18 120.3(6) .
C16 C17 H17 119.9 .
C18 C17 H17 119.9 .
C19 C18 C17 121.6(6) .
C19 C18 H18 119.2 .
C17 C18 H18 119.2 .
C18 C19 C20 120.3(5) .
C18 C19 H19 119.8 .
C20 C19 H19 119.8 .
C23 C20 C19 122.2(5) .
C23 C20 C21 118.6(5) .
C19 C20 C21 119.2(5) .
C22 C21 C16 123.1(5) .
C22 C21 C20 118.8(5) .
C16 C21 C20 118.1(5) .
C21 C22 C25 122.7(5) .
C21 C22 H22 118.6 .
C25 C22 H22 118.6 .
C20 C23 C24 123.0(5) .
C20 C23 H23 118.5 .
C24 C23 H23 118.5 .
C23 C24 C26 123.2(5) .
C23 C24 C25 118.6(5) .
C26 C24 C25 118.2(5) .
C22 C25 C29 123.1(5) .
C22 C25 C24 118.3(5) .
C29 C25 C24 118.6(5) .
C27 C26 C24 121.3(6) .
C27 C26 H26 119.4 .
C24 C26 H26 119.4 .
C26 C27 C28 120.9(6) .
C26 C27 H27 119.5 .
C28 C27 H27 119.5 .
C29 C28 C27 121.3(6) .
C29 C28 H28 119.4 .
C27 C28 H28 119.4 .
C28 C29 N5 118.6(5) .
C28 C29 C25 119.7(5) .
N5 C29 C25 121.6(5) .
N5 C30 C31 123.4(5) .
N5 C30 H30 118.3 .
C31 C30 H30 118.3 .
N6 C31 C32 109.8(5) .
N6 C31 C30 121.0(5) .
C32 C31 C30 129.1(6) .
C33 C32 C31 106.7(6) .
C33 C32 H32 126.6 .
C31 C32 H32 126.6 .
C32 C33 C34 107.2(5) .
C32 C33 H33 126.4 .
C34 C33 H33 126.4 .
N6 C34 C33 110.3(5) .
N6 C34 C35 121.7(5) .
C33 C34 C35 127.9(5) .
C34 C35 C40 108.9(4) .
C34 C35 C38 108.4(5) .
C40 C35 C38 108.4(5) .
C34 C35 C36 111.3(5) .
C40 C35 C36 109.4(5) .
C38 C35 C36 110.4(5) .
C37 C36 C35 116.6(5) .
C37 C36 H36A 108.1 .
C35 C36 H36A 108.1 .
C37 C36 H36B 108.1 .
C35 C36 H36B 108.1 .
H36A C36 H36B 107.3 .
C36 C37 H37A 109.5 .
C36 C37 H37B 109.5 .
H37A C37 H37B 109.5 .
C36 C37 H37C 109.5 .
H37A C37 H37C 109.5 .
H37B C37 H37C 109.5 .
C39 C38 C35 113.8(5) .
C39 C38 H38A 108.8 .
C35 C38 H38A 108.8 .
C39 C38 H38B 108.8 .
C35 C38 H38B 108.8 .
H38A C38 H38B 107.7 .
C38 C39 H39A 109.5 .
C38 C39 H39B 109.5 .
H39A C39 H39B 109.5 .
C38 C39 H39C 109.5 .
H39A C39 H39C 109.5 .
H39B C39 H39C 109.5 .
N7 C40 C41 110.4(5) .
N7 C40 C35 121.3(5) .
C41 C40 C35 128.2(5) .
C42 C41 C40 107.7(6) .
C42 C41 H41 126.2 .
C40 C41 H41 126.2 .
C41 C42 C43 106.0(5) .
C41 C42 H42 127.0 .
C43 C42 H42 127.0 .
C42 C43 N7 110.4(5) .
C42 C43 C44 129.8(6) .
N7 C43 C44 119.8(5) .
N8 C44 C43 123.1(5) .
N8 C44 H44 118.4 .
C43 C44 H44 118.4 .
C46 C45 N8 118.6(5) .
C46 C45 C50 119.6(5) .
N8 C45 C50 121.8(5) .
C45 C46 C47 121.2(5) .
C45 C46 H46 119.4 .
C47 C46 H46 119.4 .
C48 C47 C46 121.3(6) .
C48 C47 H47 119.3 .
C46 C47 H47 119.3 .
C47 C48 C49 120.9(5) .
C47 C48 H48 119.6 .
C49 C48 H48 119.6 .
C51 C49 C48 122.5(5) .
C51 C49 C50 118.7(5) .
C48 C49 C50 118.8(5) .
C52 C50 C45 123.0(5) .
C52 C50 C49 118.8(5) .
C45 C50 C49 118.1(5) .
C53 C51 C49 123.4(5) .
C53 C51 H51 118.3 .
C49 C51 H51 118.3 .
C50 C52 C54 121.4(5) .
C50 C52 H52 119.3 .
C54 C52 H52 119.3 .
C51 C53 C55 122.3(5) .
C51 C53 C54 117.9(5) .
C55 C53 C54 119.8(5) .
C52 C54 C53 119.8(5) .
C52 C54 C58 122.7(5) .
C53 C54 C58 117.5(5) .
C56 C55 C53 120.1(5) .
C56 C55 H55 119.9 .
C53 C55 H55 119.9 .
C55 C56 C57 121.2(6) .
C55 C56 H56 119.4 .
C57 C56 H56 119.4 .
C58 C57 C56 121.1(6) .
C58 C57 H57 119.4 .
C56 C57 H57 119.4 .
C57 C58 N1 120.2(5) .
C57 C58 C54 120.2(5) .
N1 C58 C54 119.6(5) .
N9 C59 C60 123.1(7) .
N9 C59 H59 118.5 .
C60 C59 H59 118.5 .
C61 C60 C59 119.6(8) .
C61 C60 H60 120.2 .
C59 C60 H60 120.2 .
C60 C61 C62 119.2(7) .
C60 C61 H61 120.4 .
C62 C61 H61 120.4 .
C61 C62 C63 118.9(7) .
C61 C62 H62 120.6 .
C63 C62 H62 120.6 .
N9 C63 C62 123.3(6) .
N9 C63 H63 118.3 .
C62 C63 H63 118.3 .
N10 C64 C65 122.9(7) .
N10 C64 H64 118.5 .
C65 C64 H64 118.5 .
C66 C65 C64 121.2(9) .
C66 C65 H65 119.4 .
C64 C65 H65 119.4 .
C65 C66 C67 117.8(8) .
C65 C66 H66 121.1 .
C67 C66 H66 121.1 .
C66 C67 C68 121.4(8) .
C66 C67 H67 119.3 .
C68 C67 H67 119.3 .
N10 C68 C67 121.5(7) .
N10 C68 H68 119.2 .
C67 C68 H68 119.2 .
N11 C69 C70 124.6(7) .
N11 C69 H69 117.7 .
C70 C69 H69 117.7 .
C69 C70 C71 118.9(8) .
C69 C70 H70 120.6 .
C71 C70 H70 120.6 .
C70 C71 C72 118.6(7) .
C70 C71 H71 120.7 .
C72 C71 H71 120.7 .
C71 C72 C73 118.1(7) .
C71 C72 H72 121.0 .
C73 C72 H72 121.0 .
N11 C73 C72 124.9(7) .
N11 C73 H73 117.5 .
C72 C73 H73 117.5 .
N12 C74 C75 124.6(7) .
N12 C74 H74 117.7 .
C75 C74 H74 117.7 .
C74 C75 C76 117.6(7) .
C74 C75 H75 121.2 .
C76 C75 H75 121.2 .
C77 C76 C75 119.0(7) .
C77 C76 H76 120.5 .
C75 C76 H76 120.5 .
C76 C77 C78 118.5(7) .
C76 C77 H77 120.8 .
C78 C77 H77 120.8 .
N12 C78 C77 124.7(7) .
N12 C78 H78 117.6 .
C77 C78 H78 117.6 .
N13 C79 C80 121.5(9) .
N13 C79 H79 119.3 .
C80 C79 H79 119.3 .
C81 C80 C79 120.5(10) .
C81 C80 H80 119.8 .
C79 C80 H80 119.8 .
C82 C81 C80 118.4(11) .
C82 C81 H81 120.8 .
C80 C81 H81 120.8 .
C81 C82 C83 121.3(12) .
C81 C82 H82 119.4 .
C83 C82 H82 119.4 .
C82 C83 N13 123.7(9) .
C82 C83 H83 118.1 .
N13 C83 H83 118.1 .
N14 C84 C85 123.2(11) .
N14 C84 H84 118.4 .
C85 C84 H84 118.4 .
C86 C85 C84 120.2(11) .
C86 C85 H85 119.9 .
C84 C85 H85 119.9 .
C87 C86 C85 116.5(13) .
C87 C86 H86 121.7 .
C85 C86 H86 121.7 .
C86 C87 C88 122.2(14) .
C86 C87 H87 118.9 .
C88 C87 H87 118.9 .
N14 C88 C87 124.2(11) .
N14 C88 H88 117.9 .
C87 C88 H88 117.9 .
C90 C89 N15 124.3(10) .
C90 C89 H89 117.9 .
N15 C89 H89 117.9 .
C89 C90 C91 119.8(11) .
C89 C90 H90 120.1 .
C91 C90 H90 120.1 .
C90 C91 C92 117.9(10) .
C90 C91 H91 121.0 .
C92 C91 H91 121.1 .
C91 C92 C93 119.2(11) .
C91 C92 H92 120.4 .
C93 C92 H92 120.4 .
N15 C93 C92 121.3(11) .
N15 C93 H93 119.3 .
C92 C93 H93 119.3 .
C95 C94 N16 122.2(14) .
C95 C94 H94 118.9 .
N16 C94 H94 118.9 .
C94 C95 C96 116.9(12) .
C94 C95 H95 121.5 .
C96 C95 H95 121.5 .
C97 C96 C95 118.7(12) .
C97 C96 H96 120.6 .
C95 C96 H96 120.6 .
C98 C97 C96 117.2(16) .
C98 C97 H97 121.4 .
C96 C97 H97 121.4 .
C97 C98 N16 128(2) .
C97 C98 H98 115.8 .
N16 C98 H98 115.8 .
C100 C99 N17 121.6(16) 2_676
C100 C99 H99 119.2 2_676
N17 C99 H99 119.2 .
C99 C100 N17 115.4(16) 2_676
C99 C100 H100 122.3 2_676
N17 C100 H100 122.3 .
C103 C102 N18 118.0(14) 2_755
C103 C102 H102 121.0 2_755
N18 C102 H102 121.0 .
C102 C103 N18 118.4(15) 2_755
C102 C103 H103 120.8 2_755
N18 C103 H103 120.8 .
U1 B1 H1A 73(2) .
U1 B1 H1B 69(2) .
H1A B1 H1B 109(2) .
U1 B1 H1C 67(2) .
H1A B1 H1C 110(2) .
H1B B1 H1C 107(2) .
U1 B1 H1D 175(2) .
H1A B1 H1D 112(2) .
H1B B1 H1D 110(2) .
H1C B1 H1D 109(2) .
U2 B2 Na1 134.2(3) .
U2 B2 H2A 72(2) .
Na1 B2 H2A 63(2) .
U2 B2 H2B 70(2) .
Na1 B2 H2B 121(2) .
H2A B2 H2B 107(2) .
U2 B2 H2C 65(2) .
Na1 B2 H2C 132(2) .
H2A B2 H2C 109(2) .
H2B B2 H2C 107(2) .
U2 B2 H2D 172(2) .
Na1 B2 H2D 52(2) .
H2A B2 H2D 114(2) .
H2B B2 H2D 112(2) .
H2C B2 H2D 107(2) .
U2 B3 U1 177.8(3) .
U2 B3 H3A 125.1(10) .
U1 B3 H3A 54.2(10) .
U2 B3 H3B 126.7(10) .
U1 B3 H3B 54.2(10) .
H3A B3 H3B 108.0(16) .
U2 B3 H3C 56.1(10) .
U1 B3 H3C 121.9(10) .
H3A B3 H3C 112(2) .
H3B B3 H3C 110(2) .
U2 B3 H3D 55.5(10) .
U1 B3 H3D 126.5(10) .
H3A B3 H3D 107(2) .
H3B B3 H3D 108(2) .
H3C B3 H3D 111.6(17) .
C1 N1 C58 116.9(4) .
C1 N1 U1 112.0(4) .
C58 N1 U1 131.1(3) .
C5 N2 C2 106.7(4) .
C5 N2 U1 138.5(3) .
C2 N2 U1 114.5(3) .
C11 N3 C14 106.7(4) .
C11 N3 U1 137.5(3) .
C14 N3 U1 114.9(3) .
C15 N4 C16 118.3(4) .
C15 N4 U1 113.7(3) .
C16 N4 U1 127.5(3) .
C30 N5 C29 118.4(4) .
C30 N5 U2 110.9(3) .
C29 N5 U2 129.9(3) .
C34 N6 C31 105.9(5) .
C34 N6 U2 135.1(3) .
C31 N6 U2 112.4(3) .
C40 N7 C43 105.6(4) .
C40 N7 U2 135.6(3) .
C43 N7 U2 113.1(3) .
C44 N8 C45 119.4(5) .
C44 N8 U2 111.4(4) .
C45 N8 U2 127.7(3) .
C63 N9 C59 115.7(5) .
C63 N9 U1 121.6(4) .
C59 N9 U1 122.0(4) .
C64 N10 C68 114.7(5) .
C64 N10 U2 121.4(4) .
C68 N10 U2 123.8(4) .
C73 N11 C69 114.8(6) .
C73 N11 Na1 118.1(5) .
C69 N11 Na1 126.8(5) .
C74 N12 C78 115.6(6) .
C74 N12 Na1 127.3(5) .
C78 N12 Na1 116.7(5) .
C83 N13 C79 114.5(8) .
C83 N13 Na1 122.4(6) .
C79 N13 Na1 122.5(6) .
C88 N14 C84 113.4(9) .
C88 N14 Na1 120.9(6) .
C84 N14 Na1 125.6(7) .
C89 N15 C93 117.5(10) .
C98 N16 C94 116.5(19) .
C100 N17 C99 123.0(15) .
C102 N18 C103 123.6(11) .
N2 U1 N3 70.86(13) .
N2 U1 N4 137.32(13) .
N3 U1 N4 67.18(13) .
N2 U1 N1 67.87(13) .
N3 U1 N1 136.26(13) .
N4 U1 N1 147.44(13) .
N2 U1 B1 97.34(18) .
N3 U1 B1 96.85(19) .
N4 U1 B1 94.98(18) .
N1 U1 B1 102.07(18) .
N2 U1 N9 142.81(13) .
N3 U1 N9 145.67(13) .
N4 U1 N9 78.51(13) .
N1 U1 N9 75.13(13) .
B1 U1 N9 86.49(19) .
N2 U1 B3 86.85(16) .
N3 U1 B3 83.14(16) .
N4 U1 B3 80.92(15) .
N1 U1 B3 80.80(15) .
B1 U1 B3 175.57(19) .
N9 U1 B3 91.04(17) .
N2 U1 H1A 79.4(7) .
N3 U1 H1A 77.7(7) .
N4 U1 H1A 98.7(9) .
N1 U1 H1A 107.7(9) .
B1 U1 H1A 22.8(6) .
N9 U1 H1A 109.3(6) .
B3 U1 H1A 159.3(6) .
N2 U1 H1B 93.2(9) .
N3 U1 H1B 117.1(7) .
N4 U1 H1B 112.4(8) .
N1 U1 H1B 79.4(6) .
B1 U1 H1B 23.1(6) .
N9 U1 H1B 76.1(9) .
B3 U1 H1B 158.6(6) .
H1A U1 H1B 39.3(10) .
N2 U1 H1C 118.9(7) .
N3 U1 H1C 95.5(9) .
N4 U1 H1C 73.3(7) .
N1 U1 H1C 116.7(8) .
B1 U1 H1C 23.2(6) .
N9 U1 H1C 74.6(9) .
B3 U1 H1C 152.4(6) .
H1A U1 H1C 39.8(10) .
H1B U1 H1C 39.8(10) .
N2 U1 H3A 66.5(6) .
N3 U1 H3A 79.5(8) .
N4 U1 H3A 98.1(7) .
N1 U1 H3A 71.4(8) .
B1 U1 H3A 163.8(6) .
N9 U1 H3A 105.5(7) .
B3 U1 H3A 20.6(6) .
H1A U1 H3A 143.6(9) .
H1B U1 H3A 149.0(10) .
H1C U1 H3A 171.2(10) .
N2 U1 H3B 107.7(6) .
N3 U1 H3B 90.4(8) .
N4 U1 H3B 65.9(7) .
N1 U1 H3B 88.7(8) .
B1 U1 H3B 155.0(6) .
N9 U1 H3B 74.4(7) .
B3 U1 H3B 20.8(6) .
H1A U1 H3B 163.6(12) .
H1B U1 H3B 150.1(11) .
H1C U1 H3B 132.4(9) .
H3A U1 H3B 41.3(11) .
N7 U2 N6 71.23(14) .
N7 U2 N5 136.84(14) .
N6 U2 N5 67.43(13) .
N7 U2 N8 66.34(14) .
N6 U2 N8 136.85(14) .
N5 U2 N8 149.26(13) .
N7 U2 N10 144.21(13) .
N6 U2 N10 143.95(13) .
N5 U2 N10 76.60(13) .
N8 U2 N10 77.87(13) .
N7 U2 B2 101.21(18) .
N6 U2 B2 99.00(17) .
N5 U2 B2 96.92(18) .
N8 U2 B2 96.48(18) .
N10 U2 B2 82.58(17) .
N7 U2 B3 86.93(16) .
N6 U2 B3 90.07(16) .
N5 U2 B3 81.36(15) .
N8 U2 B3 80.39(15) .
N10 U2 B3 86.81(16) .
B2 U2 B3 169.4(2) .
N7 U2 H2A 82.5(7) .
N6 U2 H2A 80.3(7) .
N5 U2 H2A 102.0(9) .
N8 U2 H2A 101.2(9) .
N10 U2 H2A 105.7(6) .
B2 U2 H2A 23.1(6) .
B3 U2 H2A 167.5(6) .
N7 U2 H2B 96.7(9) .
N6 U2 H2B 119.5(7) .
N5 U2 H2B 113.8(8) .
N8 U2 H2B 73.9(6) .
N10 U2 H2B 72.8(9) .
B2 U2 H2B 23.2(6) .
B3 U2 H2B 149.9(6) .
H2A U2 H2B 39.2(10) .
N7 U2 H2C 122.7(7) .
N6 U2 H2C 96.5(9) .
N5 U2 H2C 74.6(6) .
N8 U2 H2C 112.5(8) .
N10 U2 H2C 70.9(9) .
B2 U2 H2C 23.4(6) .
B3 U2 H2C 150.2(7) .
H2A U2 H2C 40.3(10) .
H2B U2 H2C 40.4(10) .
N7 U2 H3C 86.0(9) .
N6 U2 H3C 70.0(6) .
N5 U2 H3C 68.9(8) .
N8 U2 H3C 99.1(7) .
N10 U2 H3C 99.7(8) .
B2 U2 H3C 164.4(7) .
B3 U2 H3C 20.9(6) .
H2A U2 H3C 150.2(9) .
H2B U2 H3C 170.5(9) .
H2C U2 H3C 143.5(10) .
N7 U2 H3D 88.9(8) .
N6 U2 H3D 110.4(6) .
N5 U2 H3D 94.0(8) .
N8 U2 H3D 62.3(7) .
N10 U2 H3D 73.6(8) .
B2 U2 H3D 150.6(7) .
B3 U2 H3D 20.9(6) .
H2A U2 H3D 163.4(11) .
H2B U2 H3D 129.0(9) .
H2C U2 H3D 144.3(12) .
H3C U2 H3D 41.8(11) .
N12 Na1 N11 157.8(2) .
N12 Na1 N13 94.8(2) .
N11 Na1 N13 94.9(2) .
N12 Na1 N14 97.7(2) .
N11 Na1 N14 100.9(2) .
N13 Na1 N14 96.4(3) .
N12 Na1 B2 81.3(2) .
N11 Na1 B2 82.6(2) .
N13 Na1 B2 159.4(3) .
N14 Na1 B2 104.1(2) .
N12 Na1 H2A 78.1(9) .
N11 Na1 H2A 81.3(9) .
N13 Na1 H2A 138.1(6) .
N14 Na1 H2A 125.4(6) .
B2 Na1 H2A 21.3(6) .
N12 Na1 H2D 81.8(9) .
N11 Na1 H2D 88.3(9) .
N13 Na1 H2D 176.6(9) .
N14 Na1 H2D 83.9(7) .
B2 Na1 H2D 20.4(6) .
H2A Na1 H2D 41.5(10) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.285(7) .
C1 C2 1.408(7) .
C1 H1 0.9500 .
C2 N2 1.391(6) .
C2 C3 1.395(8) .
C3 C4 1.362(8) .
C3 H3 0.9500 .
C4 C5 1.404(7) .
C4 H4 0.9500 .
C5 N2 1.351(6) .
C5 C6 1.514(7) .
C6 C11 1.528(7) .
C6 C9 1.546(7) .
C6 C7 1.563(8) .
C7 C8 1.523(8) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 C10 1.534(8) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 N3 1.357(6) .
C11 C12 1.393(7) .
C12 C13 1.376(8) .
C12 H12 0.9500 .
C13 C14 1.396(7) .
C13 H13 0.9500 .
C14 N3 1.384(6) .
C14 C15 1.401(7) .
C15 N4 1.302(6) .
C15 H15 0.9500 .
C16 C17 1.369(7) .
C16 N4 1.430(6) .
C16 C21 1.435(7) .
C17 C18 1.415(8) .
C17 H17 0.9500 .
C18 C19 1.351(8) .
C18 H18 0.9500 .
C19 C20 1.423(8) .
C19 H19 0.9500 .
C20 C23 1.384(8) .
C20 C21 1.442(7) .
C21 C22 1.389(7) .
C22 C25 1.389(7) .
C22 H22 0.9500 .
C23 C24 1.385(8) .
C23 H23 0.9500 .
C24 C26 1.422(8) .
C24 C25 1.452(7) .
C25 C29 1.427(7) .
C26 C27 1.336(9) .
C26 H26 0.9500 .
C27 C28 1.411(8) .
C27 H27 0.9500 .
C28 C29 1.364(8) .
C28 H28 0.9500 .
C29 N5 1.426(7) .
C30 N5 1.300(7) .
C30 C31 1.408(7) .
C30 H30 0.9500 .
C31 N6 1.386(7) .
C31 C32 1.393(8) .
C32 C33 1.374(8) .
C32 H32 0.9500 .
C33 C34 1.395(8) .
C33 H33 0.9500 .
C34 N6 1.357(6) .
C34 C35 1.522(7) .
C35 C40 1.532(7) .
C35 C38 1.538(8) .
C35 C36 1.545(7) .
C36 C37 1.507(8) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 C39 1.529(9) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 N7 1.354(7) .
C40 C41 1.387(8) .
C41 C42 1.383(8) .
C41 H41 0.9500 .
C42 C43 1.387(8) .
C42 H42 0.9500 .
C43 N7 1.389(7) .
C43 C44 1.408(8) .
C44 N8 1.288(7) .
C44 H44 0.9500 .
C45 C46 1.368(8) .
C45 N8 1.413(6) .
C45 C50 1.440(7) .
C46 C47 1.413(8) .
C46 H46 0.9500 .
C47 C48 1.330(8) .
C47 H47 0.9500 .
C48 C49 1.428(8) .
C48 H48 0.9500 .
C49 C51 1.386(7) .
C49 C50 1.446(7) .
C50 C52 1.397(7) .
C51 C53 1.383(7) .
C51 H51 0.9500 .
C52 C54 1.399(7) .
C52 H52 0.9500 .
C53 C55 1.423(7) .
C53 C54 1.442(7) .
C54 C58 1.450(7) .
C55 C56 1.342(8) .
C55 H55 0.9500 .
C56 C57 1.426(8) .
C56 H56 0.9500 .
C57 C58 1.347(7) .
C57 H57 0.9500 .
C58 N1 1.442(6) .
C59 N9 1.352(7) .
C59 C60 1.363(8) .
C59 H59 0.9500 .
C60 C61 1.331(10) .
C60 H60 0.9500 .
C61 C62 1.350(10) .
C61 H61 0.9500 .
C62 C63 1.382(8) .
C62 H62 0.9500 .
C63 N9 1.315(7) .
C63 H63 0.9500 .
C64 N10 1.329(7) .
C64 C65 1.357(9) .
C64 H64 0.9500 .
C65 C66 1.302(11) .
C65 H65 0.9500 .
C66 C67 1.308(11) .
C66 H66 0.9500 .
C67 C68 1.369(9) .
C67 H67 0.9500 .
C68 N10 1.345(8) .
C68 H68 0.9500 .
C69 N11 1.343(9) .
C69 C70 1.342(9) .
C69 H69 0.9500 .
C70 C71 1.365(10) .
C70 H70 0.9500 .
C71 C72 1.365(10) .
C71 H71 0.9500 .
C72 C73 1.366(9) .
C72 H72 0.9500 .
C73 N11 1.318(9) .
C73 H73 0.9500 .
C74 N12 1.325(9) .
C74 C75 1.358(9) .
C74 H74 0.9500 .
C75 C76 1.394(10) .
C75 H75 0.9500 .
C76 C77 1.341(10) .
C76 H76 0.9500 .
C77 C78 1.364(9) .
C77 H77 0.9500 .
C78 N12 1.325(8) .
C78 H78 0.9500 .
C79 N13 1.346(10) .
C79 C80 1.376(12) .
C79 H79 0.9500 .
C80 C81 1.318(13) .
C80 H80 0.9500 .
C81 C82 1.302(13) .
C81 H81 0.9500 .
C82 C83 1.328(12) .
C82 H82 0.9500 .
C83 N13 1.337(10) .
C83 H83 0.9500 .
C84 N14 1.307(10) .
C84 C85 1.366(14) .
C84 H84 0.9500 .
C85 C86 1.326(15) .
C85 H85 0.9500 .
C86 C87 1.273(15) .
C86 H86 0.9500 .
C87 C88 1.331(14) .
C87 H87 0.9500 .
C88 N14 1.312(11) .
C88 H88 0.9500 .
C89 C90 1.296(12) .
C89 N15 1.301(12) .
C89 H89 0.9500 .
C90 C91 1.340(13) .
C90 H90 0.9500 .
C91 C92 1.349(14) .
C91 H91 0.9500 .
C92 C93 1.355(15) .
C92 H92 0.9500 .
C93 N15 1.312(14) .
C93 H93 0.9500 .
C94 C95 1.304(15) .
C94 N16 1.296(18) .
C94 H94 0.9500 .
C95 C96 1.358(14) .
C95 H95 0.9500 .
C96 C97 1.292(15) .
C96 H96 0.9500 .
C97 C98 1.271(14) .
C97 H97 0.9500 .
C98 N16 1.20(2) .
C98 H98 0.9500 .
C99 C100 1.29(2) 2_676
C99 N17 1.340(17) .
C99 H99 0.9500 .
C100 C99 1.29(2) 2_676
C100 N17 1.298(18) .
C100 H100 0.9500 .
C102 C103 1.237(14) 2_755
C102 N18 1.318(16) .
C102 H102 0.9500 .
C103 C102 1.237(14) 2_755
C103 N18 1.369(17) .
C103 H103 0.9500 .
B1 U1 2.680(7) .
B1 H1A 1.04(2) .
B1 H1B 1.05(2) .
B1 H1C 1.06(2) .
B1 H1D 1.04(2) .
B2 U2 2.723(8) .
B2 Na1 2.931(7) .
B2 H2A 1.07(3) .
B2 H2B 1.08(3) .
B2 H2C 1.08(3) .
B2 H2D 1.07(3) .
B3 U2 2.948(6) .
B3 U1 2.977(6) .
B3 H3A 1.08(3) .
B3 H3B 1.10(3) .
B3 H3C 1.08(3) .
B3 H3D 1.08(3) .
N1 U1 2.638(4) .
N2 U1 2.476(4) .
N3 U1 2.480(4) .
N4 U1 2.592(4) .
N5 U2 2.618(4) .
N6 U2 2.499(4) .
N7 U2 2.496(4) .
N8 U2 2.630(4) .
N9 U1 2.698(4) .
N10 U2 2.709(4) .
N11 Na1 2.436(6) .
N12 Na1 2.428(6) .
N13 Na1 2.437(7) .
N14 Na1 2.482(7) .
U1 H1A 2.57(4) .
U1 H1B 2.51(4) .
U1 H1C 2.47(4) .
U1 H3A 2.502(18) .
U1 H3B 2.500(18) .
U2 H2A 2.59(4) .
U2 H2B 2.57(4) .
U2 H2C 2.47(4) .
U2 H3C 2.511(18) .
U2 H3D 2.500(18) .
Na1 H2A 2.62(4) .
Na1 H2D 2.42(4) .
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
N1 C1 C2 N2 -1.5(9) .
N1 C1 C2 C3 173.8(6) .
N2 C2 C3 C4 0.1(8) .
C1 C2 C3 C4 -175.8(6) .
C2 C3 C4 C5 -0.2(8) .
C3 C4 C5 N2 0.3(8) .
C3 C4 C5 C6 -177.6(6) .
N2 C5 C6 C11 32.8(8) .
C4 C5 C6 C11 -149.6(6) .
N2 C5 C6 C9 155.0(5) .
C4 C5 C6 C9 -27.3(8) .
N2 C5 C6 C7 -85.8(6) .
C4 C5 C6 C7 91.8(7) .
C5 C6 C7 C8 -60.9(6) .
C11 C6 C7 C8 174.3(5) .
C9 C6 C7 C8 58.7(7) .
C5 C6 C9 C10 -64.0(6) .
C11 C6 C9 C10 62.8(6) .
C7 C6 C9 C10 177.0(5) .
C5 C6 C11 N3 -37.0(8) .
C9 C6 C11 N3 -160.3(5) .
C7 C6 C11 N3 83.4(6) .
C5 C6 C11 C12 151.2(6) .
C9 C6 C11 C12 27.9(8) .
C7 C6 C11 C12 -88.5(7) .
N3 C11 C12 C13 1.3(7) .
C6 C11 C12 C13 174.1(6) .
C11 C12 C13 C14 -0.5(7) .
C12 C13 C14 N3 -0.5(7) .
C12 C13 C14 C15 -179.3(6) .
N3 C14 C15 N4 0.4(9) .
C13 C14 C15 N4 179.0(6) .
N4 C16 C17 C18 179.5(5) .
C21 C16 C17 C18 1.3(8) .
C16 C17 C18 C19 0.1(8) .
C17 C18 C19 C20 -1.1(9) .
C18 C19 C20 C23 -178.0(5) .
C18 C19 C20 C21 0.7(8) .
C17 C16 C21 C22 177.0(5) .
N4 C16 C21 C22 -1.2(7) .
C17 C16 C21 C20 -1.7(7) .
N4 C16 C21 C20 -179.9(4) .
C23 C20 C21 C22 0.7(7) .
C19 C20 C21 C22 -178.1(5) .
C23 C20 C21 C16 179.4(5) .
C19 C20 C21 C16 0.7(7) .
C16 C21 C22 C25 -179.3(5) .
C20 C21 C22 C25 -0.6(7) .
C19 C20 C23 C24 177.6(5) .
C21 C20 C23 C24 -1.1(8) .
C20 C23 C24 C26 -178.6(5) .
C20 C23 C24 C25 1.4(8) .
C21 C22 C25 C29 178.2(5) .
C21 C22 C25 C24 0.9(7) .
C23 C24 C25 C22 -1.2(7) .
C26 C24 C25 C22 178.7(5) .
C23 C24 C25 C29 -178.7(5) .
C26 C24 C25 C29 1.3(7) .
C23 C24 C26 C27 177.5(6) .
C25 C24 C26 C27 -2.5(8) .
C24 C26 C27 C28 1.9(10) .
C26 C27 C28 C29 0.0(10) .
C27 C28 C29 N5 -178.8(5) .
C27 C28 C29 C25 -1.1(9) .
C22 C25 C29 C28 -176.8(5) .
C24 C25 C29 C28 0.5(7) .
C22 C25 C29 N5 0.7(8) .
C24 C25 C29 N5 178.0(4) .
N5 C30 C31 N6 -5.7(8) .
N5 C30 C31 C32 170.4(6) .
N6 C31 C32 C33 0.6(7) .
C30 C31 C32 C33 -175.9(6) .
C31 C32 C33 C34 -1.3(7) .
C32 C33 C34 N6 1.6(7) .
C32 C33 C34 C35 -179.8(5) .
N6 C34 C35 C40 57.3(7) .
C33 C34 C35 C40 -121.2(6) .
N6 C34 C35 C38 -60.4(6) .
C33 C34 C35 C38 121.1(6) .
N6 C34 C35 C36 178.0(5) .
C33 C34 C35 C36 -0.5(8) .
C34 C35 C36 C37 72.3(7) .
C40 C35 C36 C37 -167.3(6) .
C38 C35 C36 C37 -48.1(8) .
C34 C35 C38 C39 178.3(5) .
C40 C35 C38 C39 60.3(6) .
C36 C35 C38 C39 -59.5(7) .
C34 C35 C40 N7 -57.0(7) .
C38 C35 C40 N7 60.7(7) .
C36 C35 C40 N7 -178.8(5) .
C34 C35 C40 C41 125.2(6) .
C38 C35 C40 C41 -117.1(7) .
C36 C35 C40 C41 3.4(9) .
N7 C40 C41 C42 0.4(8) .
C35 C40 C41 C42 178.4(6) .
C40 C41 C42 C43 -0.6(8) .
C41 C42 C43 N7 0.7(8) .
C41 C42 C43 C44 -178.2(6) .
C42 C43 C44 N8 -175.3(6) .
N7 C43 C44 N8 5.8(9) .
N8 C45 C46 C47 176.3(5) .
C50 C45 C46 C47 -0.5(8) .
C45 C46 C47 C48 -0.6(9) .
C46 C47 C48 C49 0.4(9) .
C47 C48 C49 C51 179.0(5) .
C47 C48 C49 C50 0.8(8) .
C46 C45 C50 C52 179.4(5) .
N8 C45 C50 C52 2.6(8) .
C46 C45 C50 C49 1.7(7) .
N8 C45 C50 C49 -175.0(4) .
C51 C49 C50 C52 2.2(7) .
C48 C49 C50 C52 -179.6(5) .
C51 C49 C50 C45 179.9(4) .
C48 C49 C50 C45 -1.9(7) .
C48 C49 C51 C53 179.6(5) .
C50 C49 C51 C53 -2.2(8) .
C45 C50 C52 C54 -178.6(5) .
C49 C50 C52 C54 -1.0(7) .
C49 C51 C53 C55 -178.9(5) .
C49 C51 C53 C54 0.9(8) .
C50 C52 C54 C53 -0.3(7) .
C50 C52 C54 C58 177.9(5) .
C51 C53 C54 C52 0.4(7) .
C55 C53 C54 C52 -179.8(5) .
C51 C53 C54 C58 -178.0(5) .
C55 C53 C54 C58 1.9(7) .
C51 C53 C55 C56 177.7(6) .
C54 C53 C55 C56 -2.1(9) .
C53 C55 C56 C57 1.2(10) .
C55 C56 C57 C58 -0.2(10) .
C56 C57 C58 N1 -176.9(5) .
C56 C57 C58 C54 -0.1(9) .
C52 C54 C58 C57 -179.1(5) .
C53 C54 C58 C57 -0.8(8) .
C52 C54 C58 N1 -2.2(8) .
C53 C54 C58 N1 176.1(4) .
N9 C59 C60 C61 -3.7(12) .
C59 C60 C61 C62 3.6(12) .
C60 C61 C62 C63 0.2(12) .
C61 C62 C63 N9 -4.3(10) .
N10 C64 C65 C66 -7.4(13) .
C64 C65 C66 C67 6.2(14) .
C65 C66 C67 C68 -0.4(14) .
C66 C67 C68 N10 -4.6(13) .
N11 C69 C70 C71 -0.1(13) .
C69 C70 C71 C72 -0.8(13) .
C70 C71 C72 C73 1.9(13) .
C71 C72 C73 N11 -2.2(13) .
N12 C74 C75 C76 1.9(12) .
C74 C75 C76 C77 -1.4(12) .
C75 C76 C77 C78 -0.4(12) .
C76 C77 C78 N12 2.1(12) .
N13 C79 C80 C81 2.0(18) .
C79 C80 C81 C82 1.9(19) .
C80 C81 C82 C83 -5.5(19) .
C81 C82 C83 N13 5.4(19) .
N14 C84 C85 C86 -0.7(17) .
C84 C85 C86 C87 2(2) .
C85 C86 C87 C88 -4(2) .
C86 C87 C88 N14 6(3) .
N15 C89 C90 C91 -0.2(15) .
C89 C90 C91 C92 -2.4(14) .
C90 C91 C92 C93 2.3(15) .
C91 C92 C93 N15 0.3(16) .
N16 C94 C95 C96 -2.0(6) .
C94 C95 C96 C97 -1.5(6) .
C95 C96 C97 C98 3.0(12) .
C96 C97 C98 N16 -1.1(19) .
C2 C1 N1 C58 178.6(5) .
C2 C1 N1 U1 1.3(7) .
C57 C58 N1 C1 -98.8(6) .
C54 C58 N1 C1 84.3(6) .
C57 C58 N1 U1 77.9(6) .
C54 C58 N1 U1 -99.0(5) .
C4 C5 N2 C2 -0.3(6) .
C6 C5 N2 C2 177.7(5) .
C4 C5 N2 U1 173.7(4) .
C6 C5 N2 U1 -8.4(9) .
C3 C2 N2 C5 0.1(7) .
C1 C2 N2 C5 176.3(5) .
C3 C2 N2 U1 -175.4(4) .
C1 C2 N2 U1 0.7(7) .
C12 C11 N3 C14 -1.6(6) .
C6 C11 N3 C14 -174.6(5) .
C12 C11 N3 U1 -169.7(4) .
C6 C11 N3 U1 17.3(9) .
C13 C14 N3 C11 1.3(6) .
C15 C14 N3 C11 -179.8(5) .
C13 C14 N3 U1 172.5(4) .
C15 C14 N3 U1 -8.6(7) .
C14 C15 N4 C16 -179.6(5) .
C14 C15 N4 U1 7.7(7) .
C17 C16 N4 C15 112.2(6) .
C21 C16 N4 C15 -69.6(6) .
C17 C16 N4 U1 -76.1(6) .
C21 C16 N4 U1 102.1(5) .
C31 C30 N5 C29 177.0(5) .
C31 C30 N5 U2 -12.3(6) .
C28 C29 N5 C30 -112.8(6) .
C25 C29 N5 C30 69.6(7) .
C28 C29 N5 U2 78.5(6) .
C25 C29 N5 U2 -99.1(5) .
C33 C34 N6 C31 -1.2(6) .
C35 C34 N6 C31 -179.9(5) .
C33 C34 N6 U2 146.7(4) .
C35 C34 N6 U2 -32.1(8) .
C32 C31 N6 C34 0.4(6) .
C30 C31 N6 C34 177.2(5) .
C32 C31 N6 U2 -155.7(4) .
C30 C31 N6 U2 21.2(6) .
C41 C40 N7 C43 0.1(7) .
C35 C40 N7 C43 -178.1(5) .
C41 C40 N7 U2 -150.1(5) .
C35 C40 N7 U2 31.7(8) .
C42 C43 N7 C40 -0.5(7) .
C44 C43 N7 C40 178.6(5) .
C42 C43 N7 U2 157.3(4) .
C44 C43 N7 U2 -23.7(7) .
C43 C44 N8 C45 -178.7(5) .
C43 C44 N8 U2 14.2(7) .
C46 C45 N8 C44 116.7(6) .
C50 C45 N8 C44 -66.5(7) .
C46 C45 N8 U2 -78.5(6) .
C50 C45 N8 U2 98.3(5) .
C62 C63 N9 C59 4.2(9) .
C62 C63 N9 U1 -166.5(5) .
C60 C59 N9 C63 -0.2(9) .
C60 C59 N9 U1 170.5(5) .
C65 C64 N10 C68 2.3(10) .
C65 C64 N10 U2 178.9(6) .
C67 C68 N10 C64 3.5(10) .
C67 C68 N10 U2 -173.1(6) .
C72 C73 N11 C69 1.2(12) .
C72 C73 N11 Na1 175.9(6) .
C70 C69 N11 C73 0.0(12) .
C70 C69 N11 Na1 -174.1(6) .
C75 C74 N12 C78 -0.4(12) .
C75 C74 N12 Na1 171.8(6) .
C77 C78 N12 C74 -1.7(12) .
C77 C78 N12 Na1 -174.7(6) .
C82 C83 N13 C79 -1.4(15) .
C82 C83 N13 Na1 169.9(8) .
C80 C79 N13 C83 -2.2(15) .
C80 C79 N13 Na1 -173.5(8) .
C87 C88 N14 C84 -4.1(19) .
C87 C88 N14 Na1 175.5(12) .
C85 C84 N14 C88 1.6(15) .
C85 C84 N14 Na1 -177.9(7) .
C90 C89 N15 C93 2.8(15) .
C92 C93 N15 C89 -2.8(16) .
C97 C98 N16 C94 -2.3(19) .
C95 C94 N16 C98 3.8(13) .
C99 C100 N17 C99 -0.1(3) 2_676
C100 C99 N17 C100 0.1(4) 2_676
C103 C102 N18 C103 -0.2(4) 2_755
C102 C103 N18 C102 0.2(4) 2_755
C5 N2 U1 N3 -8.5(5) .
C2 N2 U1 N3 165.1(4) .
C5 N2 U1 N4 -19.3(6) .
C2 N2 U1 N4 154.3(3) .
C5 N2 U1 N1 -173.6(6) .
C2 N2 U1 N1 -0.1(3) .
C5 N2 U1 B1 86.3(6) .
C2 N2 U1 B1 -100.1(4) .
C5 N2 U1 N9 -179.9(5) .
C2 N2 U1 N9 -6.3(5) .
C5 N2 U1 B3 -92.3(6) .
C2 N2 U1 B3 81.3(4) .
C11 N3 U1 N2 3.7(5) .
C14 N3 U1 N2 -163.7(4) .
C11 N3 U1 N4 175.8(6) .
C14 N3 U1 N4 8.3(3) .
C11 N3 U1 N1 23.8(6) .
C14 N3 U1 N1 -143.6(3) .
C11 N3 U1 B1 -91.7(5) .
C14 N3 U1 B1 100.9(4) .
C11 N3 U1 N9 174.5(5) .
C14 N3 U1 N9 7.1(5) .
C11 N3 U1 B3 92.8(5) .
C14 N3 U1 B3 -74.7(4) .
C15 N4 U1 N2 2.8(5) .
C16 N4 U1 N2 -169.2(4) .
C15 N4 U1 N3 -8.3(4) .
C16 N4 U1 N3 179.7(4) .
C15 N4 U1 N1 134.6(4) .
C16 N4 U1 N1 -37.4(5) .
C15 N4 U1 B1 -103.7(4) .
C16 N4 U1 B1 84.4(4) .
C15 N4 U1 N9 170.9(4) .
C16 N4 U1 N9 -1.0(4) .
C15 N4 U1 B3 78.0(4) .
C16 N4 U1 B3 -94.0(4) .
C1 N1 U1 N2 -0.6(4) .
C58 N1 U1 N2 -177.4(5) .
C1 N1 U1 N3 -21.1(5) .
C58 N1 U1 N3 162.1(4) .
C1 N1 U1 N4 -147.5(4) .
C58 N1 U1 N4 35.6(5) .
C1 N1 U1 B1 92.5(4) .
C58 N1 U1 B1 -84.3(4) .
C1 N1 U1 N9 175.5(4) .
C58 N1 U1 N9 -1.3(4) .
C1 N1 U1 B3 -91.0(4) .
C58 N1 U1 B3 92.2(4) .
C63 N9 U1 N2 69.2(5) .
C59 N9 U1 N2 -100.9(5) .
C63 N9 U1 N3 -96.3(5) .
C59 N9 U1 N3 93.6(5) .
C63 N9 U1 N4 -97.5(4) .
C59 N9 U1 N4 92.4(4) .
C63 N9 U1 N1 63.2(4) .
C59 N9 U1 N1 -106.9(4) .
C63 N9 U1 B1 166.7(4) .
C59 N9 U1 B1 -3.4(4) .
C63 N9 U1 B3 -17.0(4) .
C59 N9 U1 B3 172.9(4) .
U2 B3 U1 N2 65(6) .
U2 B3 U1 N3 -6(6) .
U2 B3 U1 N4 -74(6) .
U2 B3 U1 N1 133(6) .
U2 B3 U1 B1 -96(7) .
U2 B3 U1 N9 -152(6) .
C40 N7 U2 N6 -2.7(5) .
C43 N7 U2 N6 -151.3(4) .
C40 N7 U2 N5 14.5(6) .
C43 N7 U2 N5 -134.1(4) .
C40 N7 U2 N8 169.2(6) .
C43 N7 U2 N8 20.6(4) .
C40 N7 U2 N10 168.6(5) .
C43 N7 U2 N10 20.0(5) .
C40 N7 U2 B2 -98.5(5) .
C43 N7 U2 B2 112.9(4) .
C40 N7 U2 B3 88.4(5) .
C43 N7 U2 B3 -60.2(4) .
C34 N6 U2 N7 2.7(5) .
C31 N6 U2 N7 149.1(4) .
C34 N6 U2 N5 -164.6(5) .
C31 N6 U2 N5 -18.3(3) .
C34 N6 U2 N8 -8.1(6) .
C31 N6 U2 N8 138.3(3) .
C34 N6 U2 N10 -168.7(4) .
C31 N6 U2 N10 -22.3(5) .
C34 N6 U2 B2 101.6(5) .
C31 N6 U2 B2 -112.1(4) .
C34 N6 U2 B3 -84.0(5) .
C31 N6 U2 B3 62.4(4) .
C30 N5 U2 N7 -1.8(4) .
C29 N5 U2 N7 167.5(4) .
C30 N5 U2 N6 15.9(3) .
C29 N5 U2 N6 -174.8(5) .
C30 N5 U2 N8 -132.0(4) .
C29 N5 U2 N8 37.4(6) .
C30 N5 U2 N10 -166.6(4) .
C29 N5 U2 N10 2.8(4) .
C30 N5 U2 B2 112.8(4) .
C29 N5 U2 B2 -77.9(4) .
C30 N5 U2 B3 -77.9(4) .
C29 N5 U2 B3 91.5(4) .
C44 N8 U2 N7 -18.1(4) .
C45 N8 U2 N7 176.1(5) .
C44 N8 U2 N6 -7.0(5) .
C45 N8 U2 N6 -172.8(4) .
C44 N8 U2 N5 127.1(4) .
C45 N8 U2 N5 -38.7(6) .
C44 N8 U2 N10 161.5(4) .
C45 N8 U2 N10 -4.3(4) .
C44 N8 U2 B2 -117.6(4) .
C45 N8 U2 B2 76.7(4) .
C44 N8 U2 B3 72.7(4) .
C45 N8 U2 B3 -93.1(4) .
C64 N10 U2 N7 -88.1(5) .
C68 N10 U2 N7 88.2(5) .
C64 N10 U2 N6 77.9(5) .
C68 N10 U2 N6 -105.8(5) .
C64 N10 U2 N5 74.0(4) .
C68 N10 U2 N5 -109.7(5) .
C64 N10 U2 N8 -88.7(4) .
C68 N10 U2 N8 87.6(5) .
C64 N10 U2 B2 173.0(5) .
C68 N10 U2 B2 -10.7(5) .
C64 N10 U2 B3 -7.9(4) .
C68 N10 U2 B3 168.5(5) .
Na1 B2 U2 N7 33.1(4) .
Na1 B2 U2 N6 -39.4(4) .
Na1 B2 U2 N5 -107.6(3) .
Na1 B2 U2 N8 100.2(4) .
Na1 B2 U2 N10 177.0(4) .
Na1 B2 U2 B3 172.4(8) .
U1 B3 U2 N7 -63(6) .
U1 B3 U2 N6 8(6) .
U1 B3 U2 N5 75(6) .
U1 B3 U2 N8 -130(6) .
U1 B3 U2 N10 152(6) .
U1 B3 U2 B2 156(6) .
C74 N12 Na1 N11 3.4(11) .
C78 N12 Na1 N11 175.5(6) .
C74 N12 Na1 N13 119.1(7) .
C78 N12 Na1 N13 -68.8(6) .
C74 N12 Na1 N14 -143.8(7) .
C78 N12 Na1 N14 28.3(6) .
C74 N12 Na1 B2 -40.6(7) .
C78 N12 Na1 B2 131.5(6) .
C73 N11 Na1 N12 179.4(6) .
C69 N11 Na1 N12 -6.7(11) .
C73 N11 Na1 N13 63.7(6) .
C69 N11 Na1 N13 -122.4(6) .
C73 N11 Na1 N14 -33.8(6) .
C69 N11 Na1 N14 140.1(6) .
C73 N11 Na1 B2 -136.9(6) .
C69 N11 Na1 B2 37.1(6) .
C83 N13 Na1 N12 -152.8(8) .
C79 N13 Na1 N12 17.9(8) .
C83 N13 Na1 N11 7.3(8) .
C79 N13 Na1 N11 177.9(8) .
C83 N13 Na1 N14 108.9(8) .
C79 N13 Na1 N14 -80.5(8) .
C83 N13 Na1 B2 -74.7(11) .
C79 N13 Na1 B2 95.9(10) .
C88 N14 Na1 N12 82.8(9) .
C84 N14 Na1 N12 -97.7(7) .
C88 N14 Na1 N11 -85.1(9) .
C84 N14 Na1 N11 94.4(7) .
C88 N14 Na1 N13 178.6(9) .
C84 N14 Na1 N13 -1.9(7) .
C88 N14 Na1 B2 -0.1(9) .
C84 N14 Na1 B2 179.4(7) .
U2 B2 Na1 N12 83.1(4) .
U2 B2 Na1 N11 -81.6(4) .
U2 B2 Na1 N13 2.6(9) .
U2 B2 Na1 N14 178.9(3) .
