#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:50:11 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178965 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/94/4119445.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_4119445
loop_
_publ_author_name
'Polly L. Arnold'
'Emmalina Hollis'
'Gary S. Nichol'
'Jason B. Love'
'Jean-Christophe Griveau'
'Roberto Caciuffo'
'Nicola Magnani'
'Laurent Maron'
'Ludovic Castro'
'Ahmed Yahia'
'Samuel O. Odoh'
'Georg Schreckenbach'
_publ_section_title
;
 Oxo-Functionalization and Reduction of the Uranyl Ion through
 Lanthanide-Element Bond Homolysis: Synthetic, Structural, and Bonding
 Analysis of a Series of Singly Reduced Uranyl-Rare Earth 5f1-4fn
 Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3841
_journal_page_last               3854
_journal_paper_doi               10.1021/ja308993g
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C114 H110 N22 O4 Sc2 U2'
_chemical_formula_sum            'C114 H110 N22 O4 Sc2 U2'
_chemical_formula_weight         2418.22
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 110.428(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            2
_cell_length_a                   17.446(5)
_cell_length_b                   15.118(5)
_cell_length_c                   20.619(5)
_cell_measurement_reflns_used    17628
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      26.6725
_cell_measurement_theta_min      2.8271
_cell_volume                     5096(3)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_molecular_graphics    'ORTEP (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 16.1042
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            43773
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    3.362
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.886
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_description       block
_exptl_crystal_F_000             2412
_exptl_crystal_size_max          0.2107
_exptl_crystal_size_mid          0.1934
_exptl_crystal_size_min          0.0918
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     657
_refine_ls_number_reflns         10790
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0265
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0224P)²+4.1667P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0538
_refine_ls_wR_factor_ref         0.0588
_reflns_number_gt                8880
_reflns_number_total             10790
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ja308993g_si_008.cif
_cod_data_source_block           p11148redo
_cod_database_code               4119445
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
U1 U 0.954759(7) 0.413678(7) 0.028585(6) 0.01580(4) Uani 1 1 d .
Sc1 Sc 0.73548(4) 0.33978(4) 0.02506(3) 0.01907(13) Uani 1 1 d .
C1 C 0.94526(19) 0.4534(2) 0.18299(16) 0.0241(7) Uani 1 1 d .
H1 H 0.9235 0.4733 0.2167 0.029 Uiso 1 1 calc R
O2 O 1.06078(12) 0.45016(13) 0.02732(11) 0.0185(4) Uani 1 1 d .
N4 N 0.88655(15) 0.35735(16) -0.09410(13) 0.0186(6) Uani 1 1 d .
N3 N 0.98832(16) 0.25811(16) 0.01183(13) 0.0214(6) Uani 1 1 d .
N1 N 0.93317(15) 0.50105(16) 0.12746(13) 0.0196(6) Uani 1 1 d .
C5 C 1.0545(2) 0.2646(2) 0.16647(17) 0.0248(7) Uani 1 1 d .
C16 C 0.7756(2) 0.5222(2) -0.22829(16) 0.0243(7) Uani 1 1 d .
N2 N 1.01493(16) 0.34121(16) 0.14233(13) 0.0207(6) Uani 1 1 d .
N5 N 0.71824(16) 0.33409(16) -0.09929(13) 0.0215(6) Uani 1 1 d .
C41 C 0.8843(2) 0.6526(2) 0.09642(16) 0.0227(7) Uani 1 1 d .
H41 H 0.9365 0.6676 0.0948 0.027 Uiso 1 1 calc R
N8 N 0.76755(16) 0.45383(17) 0.11494(14) 0.0229(6) Uani 1 1 d .
C42 C 0.87052(19) 0.5661(2) 0.11194(16) 0.0215(7) Uani 1 1 d .
C44 C 0.6212(4) 0.5974(3) -0.0788(2) 0.0589(14) Uani 1 1 d .
H44 H 0.6429 0.6511 -0.0889 0.071 Uiso 1 1 calc R
N9 N 0.64479(19) 0.45205(19) -0.02966(15) 0.0312(7) Uani 1 1 d .
N7 N 0.67688(16) 0.30476(17) 0.10371(14) 0.0234(6) Uani 1 1 d .
C13 C 0.88954(19) 0.2729(2) -0.10322(17) 0.0218(7) Uani 1 1 d .
H13 H 0.8545 0.2465 -0.1448 0.026 Uiso 1 1 calc R
O1 O 0.84514(12) 0.38648(13) 0.02378(11) 0.0202(5) Uani 1 1 d .
C46 C 0.5097(3) 0.5086(4) -0.0811(3) 0.0663(14) Uani 1 1 d .
H46 H 0.4525 0.4995 -0.0933 0.080 Uiso 1 1 calc R
C15 C 0.8365(2) 0.4704(2) -0.18309(16) 0.0222(7) Uani 1 1 d .
H15 H 0.8912 0.4785 -0.1814 0.027 Uiso 1 1 calc R
C50 C 0.8927(3) 0.0598(3) 0.1261(4) 0.0721(18) Uani 1 1 d .
H50 H 0.9193 0.0058 0.1445 0.087 Uiso 1 1 calc R
C14 C 0.82123(19) 0.40732(19) -0.14019(15) 0.0190(6) Uani 1 1 d .
N10 N 0.81408(18) 0.21648(18) 0.07243(17) 0.0325(7) Uani 1 1 d .
C12 C 0.9449(2) 0.21980(19) -0.05123(17) 0.0226(7) Uani 1 1 d .
C20 C 0.6803(2) 0.4515(2) -0.18543(16) 0.0250(7) Uani 1 1 d .
H20 H 0.6258 0.4458 -0.1859 0.030 Uiso 1 1 calc R
C34 C 0.7405(2) 0.4350(2) 0.16470(17) 0.0283(8) Uani 1 1 d .
H34 H 0.7493 0.4751 0.2021 0.034 Uiso 1 1 calc R
C40 C 0.8246(2) 0.7184(2) 0.08310(16) 0.0245(7) Uani 1 1 d .
N6 N 0.64087(16) 0.23754(17) -0.02690(14) 0.0236(6) Uani 1 1 d .
C21 C 0.7408(2) 0.39655(19) -0.14142(16) 0.0210(7) Uani 1 1 d .
C17 C 0.7955(2) 0.5853(2) -0.27656(18) 0.0342(8) Uani 1 1 d .
H17A H 0.7680 0.5660 -0.3245 0.051 Uiso 1 1 calc R
H17B H 0.8548 0.5862 -0.2661 0.051 Uiso 1 1 calc R
H17C H 0.7767 0.6448 -0.2705 0.051 Uiso 1 1 calc R
C10 C 1.0219(2) 0.1139(2) 0.01487(19) 0.0286(8) Uani 1 1 d .
H10 H 1.0473 0.0587 0.0314 0.034 Uiso 1 1 calc R
C35 C 0.7921(2) 0.5434(2) 0.11126(17) 0.0235(7) Uani 1 1 d .
C37 C 0.7481(2) 0.6964(2) 0.08636(18) 0.0276(8) Uani 1 1 d .
C4 C 1.0547(2) 0.2471(2) 0.23329(17) 0.0299(8) Uani 1 1 d .
H4 H 1.0789 0.1975 0.2612 0.036 Uiso 1 1 calc R
C45 C 0.5390(4) 0.5868(4) -0.0964(3) 0.0720(17) Uani 1 1 d .
H45 H 0.5025 0.6330 -0.1189 0.086 Uiso 1 1 calc R
C39 C 0.8429(2) 0.8112(2) 0.06689(19) 0.0356(9) Uani 1 1 d .
H39A H 0.8982 0.8138 0.0650 0.053 Uiso 1 1 calc R
H39B H 0.8392 0.8513 0.1030 0.053 Uiso 1 1 calc R
H39C H 0.8032 0.8292 0.0221 0.053 Uiso 1 1 calc R
C36 C 0.7333(2) 0.6100(2) 0.09994(18) 0.0282(8) Uani 1 1 d .
H36 H 0.6811 0.5952 0.1017 0.034 Uiso 1 1 calc R
C9 C 1.03506(19) 0.1933(2) 0.05176(17) 0.0226(7) Uani 1 1 d .
C6 C 1.0948(2) 0.2120(2) 0.12415(17) 0.0266(8) Uani 1 1 d .
C26 C 0.5891(2) 0.1830(2) -0.00851(18) 0.0269(8) Uani 1 1 d .
C3 C 1.0130(2) 0.3154(2) 0.25099(17) 0.0302(8) Uani 1 1 d .
H3 H 1.0024 0.3215 0.2930 0.036 Uiso 1 1 calc R
C27 C 0.6000(2) 0.1596(2) 0.06503(18) 0.0260(7) Uani 1 1 d .
C19 C 0.6962(2) 0.5136(2) -0.22817(17) 0.0265(7) Uani 1 1 d .
C32 C 0.6707(3) 0.3167(3) 0.2122(2) 0.0481(11) Uani 1 1 d .
H32 H 0.6773 0.3386 0.2570 0.058 Uiso 1 1 calc R
C22 C 0.6552(2) 0.2862(2) -0.13253(17) 0.0260(7) Uani 1 1 d .
H22 H 0.6358 0.2861 -0.1817 0.031 Uiso 1 1 calc R
C11 C 0.9645(2) 0.1304(2) -0.05072(19) 0.0285(8) Uani 1 1 d .
H11 H 0.9432 0.0892 -0.0874 0.034 Uiso 1 1 calc R
C31 C 0.6317(3) 0.2394(3) 0.1820(2) 0.0485(11) Uani 1 1 d .
H31 H 0.6068 0.1976 0.2028 0.058 Uiso 1 1 calc R
C33 C 0.6982(2) 0.3558(2) 0.16305(18) 0.0286(8) Uani 1 1 d .
C30 C 0.6357(2) 0.2341(2) 0.11589(17) 0.0271(7) Uani 1 1 d .
C2 C 0.9893(2) 0.3740(2) 0.19439(16) 0.0231(7) Uani 1 1 d .
C47 C 0.5641(3) 0.4434(3) -0.0478(2) 0.0462(10) Uani 1 1 d .
H47 H 0.5430 0.3895 -0.0372 0.055 Uiso 1 1 calc R
C43 C 0.6733(3) 0.5282(2) -0.04558(18) 0.0387(9) Uani 1 1 d .
H43 H 0.7306 0.5354 -0.0340 0.046 Uiso 1 1 calc R
C38 C 0.6795(2) 0.7637(2) 0.0705(2) 0.0402(9) Uani 1 1 d .
H38A H 0.6315 0.7362 0.0764 0.060 Uiso 1 1 calc R
H38B H 0.6653 0.7844 0.0227 0.060 Uiso 1 1 calc R
H38C H 0.6974 0.8140 0.1022 0.060 Uiso 1 1 calc R
C23 C 0.6147(2) 0.2345(2) -0.09809(17) 0.0301(8) Uani 1 1 d .
C51 C 0.8866(3) 0.1255(3) 0.1691(3) 0.0659(16) Uani 1 1 d .
H51 H 0.9095 0.1185 0.2179 0.079 Uiso 1 1 calc R
C24 C 0.5472(3) 0.1802(3) -0.1243(2) 0.0467(11) Uani 1 1 d .
H24 H 0.5176 0.1678 -0.1717 0.056 Uiso 1 1 calc R
C7 C 1.1666(2) 0.2668(2) 0.11774(18) 0.0316(8) Uani 1 1 d .
H7A H 1.1464 0.3244 0.0970 0.047 Uiso 1 1 calc R
H7B H 1.1911 0.2351 0.0884 0.047 Uiso 1 1 calc R
H7C H 1.2079 0.2756 0.1638 0.047 Uiso 1 1 calc R
C25 C 0.5317(2) 0.1476(3) -0.0674(2) 0.0452(11) Uani 1 1 d .
H25 H 0.4891 0.1078 -0.0686 0.054 Uiso 1 1 calc R
C8 C 1.1291(2) 0.1246(2) 0.1613(2) 0.0407(10) Uani 1 1 d .
H8A H 1.1681 0.1373 0.2077 0.061 Uiso 1 1 calc R
H8B H 1.1569 0.0921 0.1348 0.061 Uiso 1 1 calc R
H8C H 1.0842 0.0886 0.1652 0.061 Uiso 1 1 calc R
C49 C 0.8603(3) 0.0723(3) 0.0562(3) 0.0676(17) Uani 1 1 d .
H49 H 0.8643 0.0271 0.0255 0.081 Uiso 1 1 calc R
C29 C 0.6569(2) 0.0779(2) 0.0868(2) 0.0369(9) Uani 1 1 d .
H29A H 0.6322 0.0281 0.0562 0.055 Uiso 1 1 calc R
H29B H 0.6643 0.0620 0.1347 0.055 Uiso 1 1 calc R
H29C H 0.7101 0.0920 0.0833 0.055 Uiso 1 1 calc R
C48 C 0.8215(3) 0.1515(3) 0.0304(3) 0.0489(12) Uani 1 1 d .
H48 H 0.7996 0.1601 -0.0182 0.059 Uiso 1 1 calc R
C18 C 0.6279(2) 0.5715(2) -0.2725(2) 0.0401(9) Uani 1 1 d .
H18A H 0.5765 0.5537 -0.2670 0.060 Uiso 1 1 calc R
H18B H 0.6229 0.5652 -0.3211 0.060 Uiso 1 1 calc R
H18C H 0.6398 0.6334 -0.2582 0.060 Uiso 1 1 calc R
C52 C 0.8461(2) 0.2037(3) 0.1403(2) 0.0467(11) Uani 1 1 d .
H52 H 0.8413 0.2492 0.1704 0.056 Uiso 1 1 calc R
C28 C 0.5173(2) 0.1329(3) 0.0699(2) 0.0411(10) Uani 1 1 d .
H28A H 0.4799 0.1836 0.0575 0.062 Uiso 1 1 calc R
H28B H 0.5251 0.1142 0.1173 0.062 Uiso 1 1 calc R
H28C H 0.4940 0.0840 0.0379 0.062 Uiso 1 1 calc R
N200 N 0.3590(4) 0.1693(4) 0.1275(4) 0.0993(19) Uani 1 1 d .
C200 C 0.3407(4) 0.0854(5) 0.1095(4) 0.097(2) Uani 1 1 d .
H200 H 0.3139 0.0715 0.0620 0.117 Uiso 1 1 calc R
C204 C 0.3982(5) 0.1865(5) 0.1939(5) 0.100(2) Uani 1 1 d .
H204 H 0.4126 0.2460 0.2076 0.120 Uiso 1 1 calc R
C201 C 0.3588(5) 0.0190(5) 0.1565(5) 0.108(2) Uani 1 1 d .
H201 H 0.3432 -0.0402 0.1425 0.130 Uiso 1 1 calc R
C203 C 0.4184(5) 0.1232(6) 0.2424(4) 0.118(3) Uani 1 1 d .
H203 H 0.4459 0.1381 0.2896 0.141 Uiso 1 1 calc R
C202 C 0.3995(5) 0.0386(6) 0.2238(5) 0.126(3) Uani 1 1 d .
H202 H 0.4146 -0.0070 0.2576 0.151 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 '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
O1 U1 O2 174.56(8) . .
O1 U1 O2 102.80(8) . 3_765
O2 U1 O2 71.86(9) . 3_765
O1 U1 N2 92.27(9) . .
O2 U1 N2 92.74(8) . .
O2 U1 N2 143.20(8) 3_765 .
O1 U1 N3 93.96(9) . .
O2 U1 N3 89.72(8) . .
O2 U1 N3 139.71(8) 3_765 .
N2 U1 N3 70.61(8) . .
O1 U1 N4 76.42(8) . .
O2 U1 N4 101.52(8) . .
O2 U1 N4 82.54(8) 3_765 .
N2 U1 N4 134.00(8) . .
N3 U1 N4 66.03(8) . .
O1 U1 N1 74.45(8) . .
O2 U1 N1 105.64(8) . .
O2 U1 N1 85.08(8) 3_765 .
N2 U1 N1 66.72(8) . .
N3 U1 N1 135.01(8) . .
N4 U1 N1 144.82(8) . .
O1 U1 U1 134.93(6) . 3_765
O2 U1 U1 39.71(6) . 3_765
O2 U1 U1 32.15(5) 3_765 3_765
N2 U1 U1 124.41(6) . 3_765
N3 U1 U1 120.67(6) . 3_765
N4 U1 U1 91.40(6) . 3_765
N1 U1 U1 95.35(6) . 3_765
O1 Sc1 N6 140.05(9) . .
O1 Sc1 N7 138.44(9) . .
N6 Sc1 N7 74.90(10) . .
O1 Sc1 N10 82.23(9) . .
N6 Sc1 N10 82.85(10) . .
N7 Sc1 N10 81.87(10) . .
O1 Sc1 N9 102.85(10) . .
N6 Sc1 N9 90.49(10) . .
N7 Sc1 N9 96.75(10) . .
N10 Sc1 N9 173.33(11) . .
O1 Sc1 N8 78.43(8) . .
N6 Sc1 N8 141.51(9) . .
N7 Sc1 N8 70.32(9) . .
N10 Sc1 N8 107.58(11) . .
N9 Sc1 N8 77.90(10) . .
O1 Sc1 N5 77.00(8) . .
N6 Sc1 N5 71.23(9) . .
N7 Sc1 N5 144.33(9) . .
N10 Sc1 N5 104.39(10) . .
N9 Sc1 N5 72.96(9) . .
N8 Sc1 N5 136.14(9) . .
N1 C1 C2 122.1(3) . .
N1 C1 H1 119.0 . .
C2 C1 H1 119.0 . .
U1 O2 U1 108.14(9) . 3_765
C13 N4 C14 119.4(3) . .
C13 N4 U1 116.6(2) . .
C14 N4 U1 118.44(18) . .
C9 N3 C12 106.5(2) . .
C9 N3 U1 136.4(2) . .
C12 N3 U1 116.76(19) . .
C1 N1 C42 117.1(3) . .
C1 N1 U1 112.9(2) . .
C42 N1 U1 119.48(19) . .
N2 C5 C4 110.5(3) . .
N2 C5 C6 121.0(3) . .
C4 C5 C6 128.4(3) . .
C15 C16 C19 118.5(3) . .
C15 C16 C17 120.2(3) . .
C19 C16 C17 121.3(3) . .
C5 N2 C2 106.3(3) . .
C5 N2 U1 136.4(2) . .
C2 N2 U1 115.54(19) . .
C22 N5 C21 114.3(3) . .
C22 N5 Sc1 109.9(2) . .
C21 N5 Sc1 130.32(19) . .
C42 C41 C40 122.6(3) . .
C42 C41 H41 118.7 . .
C40 C41 H41 118.7 . .
C34 N8 C35 116.5(3) . .
C34 N8 Sc1 113.1(2) . .
C35 N8 Sc1 128.3(2) . .
C41 C42 C35 118.4(3) . .
C41 C42 N1 121.5(3) . .
C35 C42 N1 120.1(3) . .
C45 C44 C43 119.2(4) . .
C45 C44 H44 120.4 . .
C43 C44 H44 120.4 . .
C47 N9 C43 117.5(3) . .
C47 N9 Sc1 122.6(3) . .
C43 N9 Sc1 119.9(3) . .
C30 N7 C33 105.7(3) . .
C30 N7 Sc1 135.8(2) . .
C33 N7 Sc1 117.0(2) . .
N4 C13 C12 120.1(3) . .
N4 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
U1 O1 Sc1 171.45(12) . .
C45 C46 C47 119.1(5) . .
C45 C46 H46 120.4 . .
C47 C46 H46 120.4 . .
C16 C15 C14 122.9(3) . .
C16 C15 H15 118.6 . .
C14 C15 H15 118.6 . .
C51 C50 C49 119.2(4) . .
C51 C50 H50 120.4 . .
C49 C50 H50 120.4 . .
C15 C14 C21 118.8(3) . .
C15 C14 N4 120.3(3) . .
C21 C14 N4 120.9(3) . .
C52 N10 C48 118.2(3) . .
C52 N10 Sc1 122.0(3) . .
C48 N10 Sc1 119.5(3) . .
N3 C12 C11 110.3(3) . .
N3 C12 C13 118.7(3) . .
C11 C12 C13 131.0(3) . .
C19 C20 C21 122.9(3) . .
C19 C20 H20 118.6 . .
C21 C20 H20 118.6 . .
N8 C34 C33 120.0(3) . .
N8 C34 H34 120.0 . .
C33 C34 H34 120.0 . .
C41 C40 C37 118.7(3) . .
C41 C40 C39 120.5(3) . .
C37 C40 C39 120.8(3) . .
C26 N6 C23 105.7(3) . .
C26 N6 Sc1 136.8(2) . .
C23 N6 Sc1 116.5(2) . .
C20 C21 C14 117.8(3) . .
C20 C21 N5 118.7(3) . .
C14 C21 N5 123.5(3) . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C11 C10 C9 107.4(3) . .
C11 C10 H10 126.3 . .
C9 C10 H10 126.3 . .
C36 C35 C42 118.7(3) . .
C36 C35 N8 118.4(3) . .
C42 C35 N8 122.7(3) . .
C36 C37 C40 119.0(3) . .
C36 C37 C38 119.2(3) . .
C40 C37 C38 121.7(3) . .
C3 C4 C5 107.3(3) . .
C3 C4 H4 126.4 . .
C5 C4 H4 126.4 . .
C44 C45 C46 119.0(4) . .
C44 C45 H45 120.5 . .
C46 C45 H45 120.5 . .
C40 C39 H39A 109.5 . .
C40 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C40 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C37 C36 C35 122.5(3) . .
C37 C36 H36 118.8 . .
C35 C36 H36 118.8 . .
N3 C9 C10 109.9(3) . .
N3 C9 C6 121.5(3) . .
C10 C9 C6 128.4(3) . .
C9 C6 C5 111.4(3) . .
C9 C6 C8 110.1(3) . .
C5 C6 C8 109.9(3) . .
C9 C6 C7 108.3(3) . .
C5 C6 C7 108.7(3) . .
C8 C6 C7 108.4(3) . .
N6 C26 C25 109.6(3) . .
N6 C26 C27 123.9(3) . .
C25 C26 C27 126.3(3) . .
C4 C3 C2 106.3(3) . .
C4 C3 H3 126.9 . .
C2 C3 H3 126.9 . .
C26 C27 C30 113.6(3) . .
C26 C27 C28 109.7(3) . .
C30 C27 C28 108.6(3) . .
C26 C27 C29 108.8(3) . .
C30 C27 C29 109.0(3) . .
C28 C27 C29 107.0(3) . .
C20 C19 C16 119.1(3) . .
C20 C19 C18 119.4(3) . .
C16 C19 C18 121.5(3) . .
C31 C32 C33 105.7(3) . .
C31 C32 H32 127.2 . .
C33 C32 H32 127.2 . .
N5 C22 C23 121.9(3) . .
N5 C22 H22 119.0 . .
C23 C22 H22 119.0 . .
C12 C11 C10 105.8(3) . .
C12 C11 H11 127.1 . .
C10 C11 H11 127.1 . .
C32 C31 C30 107.7(3) . .
C32 C31 H31 126.1 . .
C30 C31 H31 126.1 . .
N7 C33 C32 110.6(3) . .
N7 C33 C34 118.4(3) . .
C32 C33 C34 131.0(3) . .
N7 C30 C31 110.2(3) . .
N7 C30 C27 124.9(3) . .
C31 C30 C27 124.9(3) . .
N2 C2 C1 118.8(3) . .
N2 C2 C3 109.6(3) . .
C1 C2 C3 131.6(3) . .
N9 C47 C46 123.2(4) . .
N9 C47 H47 118.4 . .
C46 C47 H47 118.4 . .
N9 C43 C44 122.0(4) . .
N9 C43 H43 119.0 . .
C44 C43 H43 119.0 . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
N6 C23 C24 110.9(3) . .
N6 C23 C22 118.9(3) . .
C24 C23 C22 130.1(3) . .
C50 C51 C52 119.0(5) . .
C50 C51 H51 120.5 . .
C52 C51 H51 120.5 . .
C23 C24 C25 105.8(3) . .
C23 C24 H24 127.1 . .
C25 C24 H24 127.1 . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C26 C25 C24 108.1(3) . .
C26 C25 H25 126.0 . .
C24 C25 H25 126.0 . .
C6 C8 H8A 109.5 . .
C6 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C6 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C50 C49 C48 119.4(5) . .
C50 C49 H49 120.3 . .
C48 C49 H49 120.3 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
N10 C48 C49 121.8(5) . .
N10 C48 H48 119.1 . .
C49 C48 H48 119.1 . .
C19 C18 H18A 109.5 . .
C19 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C19 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N10 C52 C51 122.3(5) . .
N10 C52 H52 118.8 . .
C51 C52 H52 118.8 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C204 N200 C200 117.6(7) . .
N200 C200 C201 122.3(8) . .
N200 C200 H200 118.9 . .
C201 C200 H200 118.9 . .
N200 C204 C203 122.5(7) . .
N200 C204 H204 118.7 . .
C203 C204 H204 118.7 . .
C202 C201 C200 118.6(7) . .
C202 C201 H201 120.7 . .
C200 C201 H201 120.7 . .
C204 C203 C202 119.6(8) . .
C204 C203 H203 120.2 . .
C202 C203 H203 120.2 . .
C203 C202 C201 119.3(7) . .
C203 C202 H202 120.3 . .
C201 C202 H202 120.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O1 1.925(2) .
U1 O2 1.939(2) .
U1 O2 2.328(2) 3_765
U1 N2 2.467(3) .
U1 N3 2.477(3) .
U1 N4 2.537(3) .
U1 N1 2.565(2) .
U1 U1 3.4630(7) 3_765
Sc1 O1 2.048(2) .
Sc1 N6 2.242(3) .
Sc1 N7 2.261(3) .
Sc1 N10 2.318(3) .
Sc1 N9 2.326(3) .
Sc1 N8 2.449(3) .
Sc1 N5 2.477(3) .
C1 N1 1.306(4) .
C1 C2 1.401(5) .
C1 H1 0.9500 .
O2 U1 2.328(2) 3_765
N4 C13 1.294(4) .
N4 C14 1.420(4) .
N3 C9 1.354(4) .
N3 C12 1.383(4) .
N1 C42 1.422(4) .
C5 N2 1.351(4) .
C5 C4 1.402(4) .
C5 C6 1.521(5) .
C16 C15 1.386(4) .
C16 C19 1.392(5) .
C16 C17 1.505(4) .
N2 C2 1.390(4) .
N5 C22 1.295(4) .
N5 C21 1.428(4) .
C41 C42 1.386(4) .
C41 C40 1.397(4) .
C41 H41 0.9500 .
N8 C34 1.302(4) .
N8 C35 1.430(4) .
C42 C35 1.406(4) .
C44 C45 1.360(7) .
C44 C43 1.399(6) .
C44 H44 0.9500 .
N9 C47 1.331(5) .
N9 C43 1.339(5) .
N7 C30 1.359(4) .
N7 C33 1.383(4) .
C13 C12 1.416(4) .
C13 H13 0.9500 .
C46 C45 1.367(7) .
C46 C47 1.374(6) .
C46 H46 0.9500 .
C15 C14 1.389(4) .
C15 H15 0.9500 .
C50 C51 1.360(8) .
C50 C49 1.365(8) .
C50 H50 0.9500 .
C14 C21 1.403(4) .
N10 C52 1.327(5) .
N10 C48 1.346(5) .
C12 C11 1.393(4) .
C20 C19 1.381(4) .
C20 C21 1.400(4) .
C20 H20 0.9500 .
C34 C33 1.401(5) .
C34 H34 0.9500 .
C40 C37 1.399(5) .
C40 C39 1.503(5) .
N6 C26 1.370(4) .
N6 C23 1.377(4) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C10 C11 1.396(5) .
C10 C9 1.397(4) .
C10 H10 0.9500 .
C35 C36 1.398(5) .
C37 C36 1.379(5) .
C37 C38 1.517(5) .
C4 C3 1.383(5) .
C4 H4 0.9500 .
C45 H45 0.9500 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C36 H36 0.9500 .
C9 C6 1.519(5) .
C6 C8 1.541(4) .
C6 C7 1.546(5) .
C26 C25 1.384(5) .
C26 C27 1.503(5) .
C3 C2 1.407(4) .
C3 H3 0.9500 .
C27 C30 1.516(5) .
C27 C28 1.535(5) .
C27 C29 1.549(5) .
C19 C18 1.504(4) .
C32 C31 1.386(5) .
C32 C33 1.395(5) .
C32 H32 0.9500 .
C22 C23 1.401(4) .
C22 H22 0.9500 .
C11 H11 0.9500 .
C31 C30 1.392(5) .
C31 H31 0.9500 .
C47 H47 0.9500 .
C43 H43 0.9500 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C23 C24 1.381(5) .
C51 C52 1.398(6) .
C51 H51 0.9500 .
C24 C25 1.384(5) .
C24 H24 0.9500 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C25 H25 0.9500 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C49 C48 1.387(6) .
C49 H49 0.9500 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C48 H48 0.9500 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C52 H52 0.9500 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
N200 C204 1.325(8) .
N200 C200 1.329(8) .
C200 C201 1.355(8) .
C200 H200 0.9500 .
C204 C203 1.339(9) .
C204 H204 0.9500 .
C201 C202 1.353(10) .
C201 H201 0.9500 .
C203 C202 1.343(10) .
C203 H203 0.9500 .
C202 H202 0.9500 .
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
O1 U1 O2 U1 10.9(9) . 3_765
O2 U1 O2 U1 0.0 3_765 3_765
N2 U1 O2 U1 -145.89(9) . 3_765
N3 U1 O2 U1 143.54(9) . 3_765
N4 U1 O2 U1 78.10(10) . 3_765
N1 U1 O2 U1 -79.31(10) . 3_765
O1 U1 N4 C13 -88.5(2) . .
O2 U1 N4 C13 96.7(2) . .
O2 U1 N4 C13 166.4(2) 3_765 .
N2 U1 N4 C13 -8.6(3) . .
N3 U1 N4 C13 12.2(2) . .
N1 U1 N4 C13 -123.2(2) . .
U1 U1 N4 C13 135.4(2) 3_765 .
O1 U1 N4 C14 65.1(2) . .
O2 U1 N4 C14 -109.7(2) . .
O2 U1 N4 C14 -40.1(2) 3_765 .
N2 U1 N4 C14 144.9(2) . .
N3 U1 N4 C14 165.8(2) . .
N1 U1 N4 C14 30.3(3) . .
U1 U1 N4 C14 -71.0(2) 3_765 .
O1 U1 N3 C9 -107.2(3) . .
O2 U1 N3 C9 76.8(3) . .
O2 U1 N3 C9 137.7(3) 3_765 .
N2 U1 N3 C9 -16.2(3) . .
N4 U1 N3 C9 179.6(3) . .
N1 U1 N3 C9 -35.3(3) . .
U1 U1 N3 C9 103.0(3) 3_765 .
O1 U1 N3 C12 64.9(2) . .
O2 U1 N3 C12 -111.0(2) . .
O2 U1 N3 C12 -50.2(3) 3_765 .
N2 U1 N3 C12 156.0(2) . .
N4 U1 N3 C12 -8.3(2) . .
N1 U1 N3 C12 136.8(2) . .
U1 U1 N3 C12 -84.8(2) 3_765 .
C2 C1 N1 C42 163.4(3) . .
C2 C1 N1 U1 18.7(4) . .
O1 U1 N1 C1 82.6(2) . .
O2 U1 N1 C1 -103.1(2) . .
O2 U1 N1 C1 -172.7(2) 3_765 .
N2 U1 N1 C1 -16.9(2) . .
N3 U1 N1 C1 2.8(3) . .
N4 U1 N1 C1 117.7(2) . .
U1 U1 N1 C1 -142.2(2) 3_765 .
O1 U1 N1 C42 -61.2(2) . .
O2 U1 N1 C42 113.1(2) . .
O2 U1 N1 C42 43.5(2) 3_765 .
N2 U1 N1 C42 -160.7(2) . .
N3 U1 N1 C42 -141.0(2) . .
N4 U1 N1 C42 -26.1(3) . .
U1 U1 N1 C42 74.1(2) 3_765 .
C4 C5 N2 C2 0.2(4) . .
C6 C5 N2 C2 -177.1(3) . .
C4 C5 N2 U1 -163.5(2) . .
C6 C5 N2 U1 19.3(5) . .
O1 U1 N2 C5 105.0(3) . .
O2 U1 N2 C5 -77.2(3) . .
O2 U1 N2 C5 -140.0(3) 3_765 .
N3 U1 N2 C5 11.6(3) . .
N4 U1 N2 C5 31.7(3) . .
N1 U1 N2 C5 177.0(3) . .
U1 U1 N2 C5 -102.9(3) 3_765 .
O1 U1 N2 C2 -57.6(2) . .
O2 U1 N2 C2 120.2(2) . .
O2 U1 N2 C2 57.4(3) 3_765 .
N3 U1 N2 C2 -151.0(2) . .
N4 U1 N2 C2 -130.9(2) . .
N1 U1 N2 C2 14.4(2) . .
U1 U1 N2 C2 94.5(2) 3_765 .
O1 Sc1 N5 C22 165.6(2) . .
N6 Sc1 N5 C22 10.2(2) . .
N7 Sc1 N5 C22 -8.9(3) . .
N10 Sc1 N5 C22 87.3(2) . .
N9 Sc1 N5 C22 -86.4(2) . .
N8 Sc1 N5 C22 -136.9(2) . .
O1 Sc1 N5 C21 -42.5(3) . .
N6 Sc1 N5 C21 162.0(3) . .
N7 Sc1 N5 C21 143.0(2) . .
N10 Sc1 N5 C21 -120.9(3) . .
N9 Sc1 N5 C21 65.5(3) . .
N8 Sc1 N5 C21 15.0(3) . .
O1 Sc1 N8 C34 -147.7(2) . .
N6 Sc1 N8 C34 31.0(3) . .
N7 Sc1 N8 C34 4.4(2) . .
N10 Sc1 N8 C34 -69.8(2) . .
N9 Sc1 N8 C34 106.2(2) . .
N5 Sc1 N8 C34 155.3(2) . .
O1 Sc1 N8 C35 49.3(3) . .
N6 Sc1 N8 C35 -131.9(2) . .
N7 Sc1 N8 C35 -158.5(3) . .
N10 Sc1 N8 C35 127.2(3) . .
N9 Sc1 N8 C35 -56.7(3) . .
N5 Sc1 N8 C35 -7.7(3) . .
C40 C41 C42 C35 2.8(5) . .
C40 C41 C42 N1 -178.0(3) . .
C1 N1 C42 C41 130.8(3) . .
U1 N1 C42 C41 -86.8(3) . .
C1 N1 C42 C35 -49.9(4) . .
U1 N1 C42 C35 92.4(3) . .
O1 Sc1 N9 C47 171.1(3) . .
N6 Sc1 N9 C47 29.0(3) . .
N7 Sc1 N9 C47 -45.8(3) . .
N10 Sc1 N9 C47 31.8(11) . .
N8 Sc1 N9 C47 -114.0(3) . .
N5 Sc1 N9 C47 99.2(3) . .
O1 Sc1 N9 C43 -7.2(3) . .
N6 Sc1 N9 C43 -149.3(3) . .
N7 Sc1 N9 C43 135.9(3) . .
N10 Sc1 N9 C43 -146.5(9) . .
N8 Sc1 N9 C43 67.7(3) . .
N5 Sc1 N9 C43 -79.1(3) . .
O1 Sc1 N7 C30 -129.4(3) . .
N6 Sc1 N7 C30 23.8(3) . .
N10 Sc1 N7 C30 -60.9(3) . .
N9 Sc1 N7 C30 112.5(3) . .
N8 Sc1 N7 C30 -172.9(3) . .
N5 Sc1 N7 C30 42.5(4) . .
O1 Sc1 N7 C33 34.8(3) . .
N6 Sc1 N7 C33 -172.0(3) . .
N10 Sc1 N7 C33 103.3(2) . .
N9 Sc1 N7 C33 -83.3(2) . .
N8 Sc1 N7 C33 -8.7(2) . .
N5 Sc1 N7 C33 -153.3(2) . .
C14 N4 C13 C12 -168.4(3) . .
U1 N4 C13 C12 -15.1(4) . .
O2 U1 O1 Sc1 164.0(7) . .
O2 U1 O1 Sc1 174.6(8) 3_765 .
N2 U1 O1 Sc1 -39.2(8) . .
N3 U1 O1 Sc1 31.5(8) . .
N4 U1 O1 Sc1 95.7(8) . .
N1 U1 O1 Sc1 -104.3(8) . .
U1 U1 O1 Sc1 173.8(7) 3_765 .
N6 Sc1 O1 U1 -69.3(8) . .
N7 Sc1 O1 U1 68.0(8) . .
N10 Sc1 O1 U1 -0.3(8) . .
N9 Sc1 O1 U1 -175.9(8) . .
N8 Sc1 O1 U1 109.5(8) . .
N5 Sc1 O1 U1 -107.1(8) . .
C19 C16 C15 C14 3.4(5) . .
C17 C16 C15 C14 -176.1(3) . .
C16 C15 C14 C21 -1.4(5) . .
C16 C15 C14 N4 -178.9(3) . .
C13 N4 C14 C15 -114.4(3) . .
U1 N4 C14 C15 92.8(3) . .
C13 N4 C14 C21 68.1(4) . .
U1 N4 C14 C21 -84.7(3) . .
O1 Sc1 N10 C52 95.8(3) . .
N6 Sc1 N10 C52 -121.4(3) . .
N7 Sc1 N10 C52 -45.7(3) . .
N9 Sc1 N10 C52 -124.2(9) . .
N8 Sc1 N10 C52 20.6(3) . .
N5 Sc1 N10 C52 170.1(3) . .
O1 Sc1 N10 C48 -90.6(3) . .
N6 Sc1 N10 C48 52.2(3) . .
N7 Sc1 N10 C48 127.9(3) . .
N9 Sc1 N10 C48 49.4(10) . .
N8 Sc1 N10 C48 -165.8(3) . .
N5 Sc1 N10 C48 -16.3(3) . .
C9 N3 C12 C11 0.1(4) . .
U1 N3 C12 C11 -174.2(2) . .
C9 N3 C12 C13 179.1(3) . .
U1 N3 C12 C13 4.7(4) . .
N4 C13 C12 N3 7.3(5) . .
N4 C13 C12 C11 -174.0(3) . .
C35 N8 C34 C33 165.4(3) . .
Sc1 N8 C34 C33 0.4(4) . .
C42 C41 C40 C37 0.8(5) . .
C42 C41 C40 C39 179.7(3) . .
O1 Sc1 N6 C26 145.1(3) . .
N7 Sc1 N6 C26 -7.1(3) . .
N10 Sc1 N6 C26 76.4(3) . .
N9 Sc1 N6 C26 -104.0(3) . .
N8 Sc1 N6 C26 -33.0(4) . .
N5 Sc1 N6 C26 -175.7(3) . .
O1 Sc1 N6 C23 -48.4(3) . .
N7 Sc1 N6 C23 159.4(3) . .
N10 Sc1 N6 C23 -117.2(2) . .
N9 Sc1 N6 C23 62.5(2) . .
N8 Sc1 N6 C23 133.5(2) . .
N5 Sc1 N6 C23 -9.3(2) . .
C19 C20 C21 C14 1.5(5) . .
C19 C20 C21 N5 -179.8(3) . .
C15 C14 C21 C20 -1.0(4) . .
N4 C14 C21 C20 176.5(3) . .
C15 C14 C21 N5 -179.6(3) . .
N4 C14 C21 N5 -2.1(4) . .
C22 N5 C21 C20 49.6(4) . .
Sc1 N5 C21 C20 -101.3(3) . .
C22 N5 C21 C14 -131.8(3) . .
Sc1 N5 C21 C14 77.3(4) . .
C41 C42 C35 C36 -4.6(5) . .
N1 C42 C35 C36 176.2(3) . .
C41 C42 C35 N8 169.2(3) . .
N1 C42 C35 N8 -10.1(5) . .
C34 N8 C35 C36 -62.0(4) . .
Sc1 N8 C35 C36 100.5(3) . .
C34 N8 C35 C42 124.3(4) . .
Sc1 N8 C35 C42 -73.3(4) . .
C41 C40 C37 C36 -2.5(5) . .
C39 C40 C37 C36 178.6(3) . .
C41 C40 C37 C38 -178.2(3) . .
C39 C40 C37 C38 2.9(5) . .
N2 C5 C4 C3 0.4(4) . .
C6 C5 C4 C3 177.5(3) . .
C43 C44 C45 C46 -0.1(7) . .
C47 C46 C45 C44 0.7(7) . .
C40 C37 C36 C35 0.6(5) . .
C38 C37 C36 C35 176.5(3) . .
C42 C35 C36 C37 3.0(5) . .
N8 C35 C36 C37 -171.1(3) . .
C12 N3 C9 C10 -0.1(4) . .
U1 N3 C9 C10 172.6(2) . .
C12 N3 C9 C6 176.9(3) . .
U1 N3 C9 C6 -10.4(5) . .
C11 C10 C9 N3 0.0(4) . .
C11 C10 C9 C6 -176.7(3) . .
N3 C9 C6 C5 48.9(4) . .
C10 C9 C6 C5 -134.7(3) . .
N3 C9 C6 C8 171.1(3) . .
C10 C9 C6 C8 -12.5(5) . .
N3 C9 C6 C7 -70.5(4) . .
C10 C9 C6 C7 105.8(4) . .
N2 C5 C6 C9 -53.3(4) . .
C4 C5 C6 C9 130.0(3) . .
N2 C5 C6 C8 -175.5(3) . .
C4 C5 C6 C8 7.7(5) . .
N2 C5 C6 C7 66.0(4) . .
C4 C5 C6 C7 -110.7(4) . .
C23 N6 C26 C25 -0.5(4) . .
Sc1 N6 C26 C25 166.9(3) . .
C23 N6 C26 C27 174.0(3) . .
Sc1 N6 C26 C27 -18.6(5) . .
C5 C4 C3 C2 -0.9(4) . .
N6 C26 C27 C30 34.2(5) . .
C25 C26 C27 C30 -152.2(4) . .
N6 C26 C27 C28 155.9(3) . .
C25 C26 C27 C28 -30.6(5) . .
N6 C26 C27 C29 -87.4(4) . .
C25 C26 C27 C29 86.2(4) . .
C21 C20 C19 C16 0.4(5) . .
C21 C20 C19 C18 -178.5(3) . .
C15 C16 C19 C20 -2.8(5) . .
C17 C16 C19 C20 176.7(3) . .
C15 C16 C19 C18 176.1(3) . .
C17 C16 C19 C18 -4.4(5) . .
C21 N5 C22 C23 -167.1(3) . .
Sc1 N5 C22 C23 -10.3(4) . .
N3 C12 C11 C10 -0.1(4) . .
C13 C12 C11 C10 -178.9(3) . .
C9 C10 C11 C12 0.0(4) . .
C33 C32 C31 C30 -0.7(5) . .
C30 N7 C33 C32 0.3(4) . .
Sc1 N7 C33 C32 -168.4(3) . .
C30 N7 C33 C34 -178.7(3) . .
Sc1 N7 C33 C34 12.7(4) . .
C31 C32 C33 N7 0.2(5) . .
C31 C32 C33 C34 179.1(4) . .
N8 C34 C33 N7 -8.5(5) . .
N8 C34 C33 C32 172.8(4) . .
C33 N7 C30 C31 -0.7(4) . .
Sc1 N7 C30 C31 164.7(3) . .
C33 N7 C30 C27 179.9(3) . .
Sc1 N7 C30 C27 -14.7(5) . .
C32 C31 C30 N7 0.9(5) . .
C32 C31 C30 C27 -179.8(4) . .
C26 C27 C30 N7 -18.9(5) . .
C28 C27 C30 N7 -141.2(3) . .
C29 C27 C30 N7 102.5(4) . .
C26 C27 C30 C31 161.8(4) . .
C28 C27 C30 C31 39.5(5) . .
C29 C27 C30 C31 -76.8(4) . .
C5 N2 C2 C1 -179.3(3) . .
U1 N2 C2 C1 -11.7(4) . .
C5 N2 C2 C3 -0.7(4) . .
U1 N2 C2 C3 166.8(2) . .
N1 C1 C2 N2 -5.5(5) . .
N1 C1 C2 C3 176.3(3) . .
C4 C3 C2 N2 1.0(4) . .
C4 C3 C2 C1 179.3(3) . .
C43 N9 C47 C46 -0.6(6) . .
Sc1 N9 C47 C46 -179.0(3) . .
C45 C46 C47 N9 -0.3(7) . .
C47 N9 C43 C44 1.2(5) . .
Sc1 N9 C43 C44 179.7(3) . .
C45 C44 C43 N9 -0.9(6) . .
C26 N6 C23 C24 0.8(4) . .
Sc1 N6 C23 C24 -169.6(3) . .
C26 N6 C23 C22 178.5(3) . .
Sc1 N6 C23 C22 8.0(4) . .
N5 C22 C23 N6 2.6(5) . .
N5 C22 C23 C24 179.7(4) . .
C49 C50 C51 C52 1.0(7) . .
N6 C23 C24 C25 -0.8(5) . .
C22 C23 C24 C25 -178.1(4) . .
N6 C26 C25 C24 0.1(5) . .
C27 C26 C25 C24 -174.3(4) . .
C23 C24 C25 C26 0.4(5) . .
C51 C50 C49 C48 -0.3(7) . .
C52 N10 C48 C49 0.9(6) . .
Sc1 N10 C48 C49 -172.9(3) . .
C50 C49 C48 N10 -0.7(7) . .
C48 N10 C52 C51 -0.2(6) . .
Sc1 N10 C52 C51 173.5(3) . .
C50 C51 C52 N10 -0.8(6) . .
C204 N200 C200 C201 1.8(10) . .
C200 N200 C204 C203 -1.0(11) . .
N200 C200 C201 C202 -2.4(11) . .
N200 C204 C203 C202 0.9(12) . .
C204 C203 C202 C201 -1.4(13) . .
C200 C201 C202 C203 2.2(13) . .
