#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:58:14 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180282 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/68/7116857.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_7116857
loop_
_publ_author_name
'Markus Zegke'
'Gary S. Nichol'
'Polly L. Arnold'
'Jason B. Love'
_publ_section_title
;
 Catalytic one-electron reduction of uranyl(VI) to Group 1 uranyl(V)
 complexes via Al(III) coordination
;
_journal_name_full               Chem.Commun.
_journal_page_first              5876
_journal_paper_doi               10.1039/C5cc00867K
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C74 H88 Al N9 O3 U'
_chemical_formula_weight         1416.54
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-29 deposited with the CCDC.
2015-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.173(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5004(2)
_cell_length_b                   40.0423(6)
_cell_length_c                   14.2199(2)
_cell_measurement_reflns_used    33779
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.3090
_cell_measurement_theta_min      3.0460
_cell_volume                     6869.57(19)
_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    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.3147
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0788
_diffrn_reflns_av_sigmaI/netI    0.1070
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            140222
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.2810
_diffrn_reflns_theta_min         2.8074
_exptl_absorpt_coefficient_mu    2.429
_exptl_absorpt_correction_T_max  0.826
_exptl_absorpt_correction_T_min  0.648
_exptl_absorpt_correction_type   gaussian
_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)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
;
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2896
_exptl_crystal_size_max          0.3000
_exptl_crystal_size_mid          0.1187
_exptl_crystal_size_min          0.0895
_refine_diff_density_max         1.957
_refine_diff_density_min         -2.218
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     812
_refine_ls_number_reflns         17029
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0461
_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)+(0.0462P)²+36.5530P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1092
_reflns_number_gt                14619
_reflns_number_total             17029
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c5cc00867k2.cif
_cod_data_source_block           po3002_refinalized
_cod_original_cell_volume        6869.57(18)
_cod_database_code               7116857
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1078(3) 0.14267(10) 0.5537(3) 0.0175(8) Uani 1 1 d . . .
C2 C 0.0560(4) 0.12077(11) 0.6051(3) 0.0215(9) Uani 1 1 d . . .
H2 H 0.0079 0.1267 0.6442 0.026 Uiso 1 1 calc R . .
C3 C 0.0888(4) 0.08842(11) 0.5875(3) 0.0229(9) Uani 1 1 d . . .
H3 H 0.0671 0.0681 0.6117 0.028 Uiso 1 1 calc R . .
C4 C 0.1602(3) 0.09210(11) 0.5270(3) 0.0191(8) Uani 1 1 d . . .
C5 C 0.2238(3) 0.06772(11) 0.4933(3) 0.0188(8) Uani 1 1 d . . .
H5 H 0.2166 0.0449 0.5086 0.023 Uiso 1 1 calc R . .
C6 C 0.3514(3) 0.05020(10) 0.4094(3) 0.0176(8) Uani 1 1 d . . .
C7 C 0.2972(4) 0.02274(11) 0.3568(3) 0.0207(8) Uani 1 1 d . . .
H7 H 0.2190 0.0211 0.3443 0.025 Uiso 1 1 calc R . .
C8 C 0.3547(4) -0.00236(11) 0.3222(3) 0.0217(9) Uani 1 1 d . . .
C9 C 0.2910(4) -0.02950(12) 0.2571(4) 0.0294(10) Uani 1 1 d . . .
H9A H 0.2114 -0.0264 0.2496 0.044 Uiso 1 1 calc R . .
H9B H 0.3138 -0.0514 0.2865 0.044 Uiso 1 1 calc R . .
H9C H 0.3064 -0.0283 0.1931 0.044 Uiso 1 1 calc R . .
C10 C 0.4710(4) -0.00079(11) 0.3453(3) 0.0217(9) Uani 1 1 d . . .
C11 C 0.5378(4) -0.02817(12) 0.3161(4) 0.0296(10) Uani 1 1 d . . .
H11A H 0.4879 -0.0454 0.2802 0.044 Uiso 1 1 calc R . .
H11B H 0.5874 -0.0380 0.3745 0.044 Uiso 1 1 calc R . .
H11C H 0.5819 -0.0190 0.2745 0.044 Uiso 1 1 calc R . .
C12 C 0.5242(4) 0.02656(10) 0.3974(3) 0.0202(8) Uani 1 1 d . . .
H12 H 0.6027 0.0278 0.4120 0.024 Uiso 1 1 calc R . .
C13 C 0.4662(3) 0.05237(10) 0.4292(3) 0.0173(8) Uani 1 1 d . . .
C14 C 0.6154(3) 0.07997(10) 0.5327(3) 0.0189(8) Uani 1 1 d . . .
H14 H 0.6536 0.0592 0.5434 0.023 Uiso 1 1 calc R . .
C15 C 0.6693(3) 0.10978(10) 0.5787(3) 0.0166(8) Uani 1 1 d . . .
C16 C 0.7718(3) 0.11430(11) 0.6431(3) 0.0191(8) Uani 1 1 d . . .
H16 H 0.8256 0.0974 0.6666 0.023 Uiso 1 1 calc R . .
C17 C 0.7825(3) 0.14833(11) 0.6679(3) 0.0184(8) Uani 1 1 d . . .
H17 H 0.8450 0.1585 0.7111 0.022 Uiso 1 1 calc R . .
C18 C 0.6856(3) 0.16442(10) 0.6182(3) 0.0168(8) Uani 1 1 d . . .
C19 C 0.6528(3) 0.20082(10) 0.6183(3) 0.0169(8) Uani 1 1 d . . .
C20 C 0.7426(4) 0.21946(11) 0.6945(3) 0.0232(9) Uani 1 1 d . . .
H20A H 0.7223 0.2431 0.6953 0.035 Uiso 1 1 calc R . .
H20B H 0.8137 0.2175 0.6779 0.035 Uiso 1 1 calc R . .
H20C H 0.7493 0.2097 0.7589 0.035 Uiso 1 1 calc R . .
C21 C 0.5413(4) 0.20370(11) 0.6454(3) 0.0210(9) Uani 1 1 d . . .
H21A H 0.5202 0.2273 0.6456 0.031 Uiso 1 1 calc R . .
H21B H 0.5490 0.1941 0.7103 0.031 Uiso 1 1 calc R . .
H21C H 0.4839 0.1915 0.5975 0.031 Uiso 1 1 calc R . .
C22 C 0.6430(3) 0.21620(10) 0.5188(3) 0.0171(8) Uani 1 1 d . . .
C23 C 0.7090(4) 0.24006(11) 0.4914(3) 0.0213(9) Uani 1 1 d . . .
H23 H 0.7721 0.2505 0.5328 0.026 Uiso 1 1 calc R . .
C24 C 0.6656(4) 0.24599(11) 0.3912(3) 0.0240(9) Uani 1 1 d . . .
H24 H 0.6937 0.2613 0.3527 0.029 Uiso 1 1 calc R . .
C25 C 0.5745(3) 0.22546(10) 0.3590(3) 0.0182(8) Uani 1 1 d . . .
C26 C 0.5049(3) 0.22004(10) 0.2632(3) 0.0181(8) Uani 1 1 d . . .
H26 H 0.5113 0.2342 0.2114 0.022 Uiso 1 1 calc R . .
C27 C 0.3713(3) 0.18899(10) 0.1514(3) 0.0174(8) Uani 1 1 d . . .
C28 C 0.4116(3) 0.19152(10) 0.0686(3) 0.0176(8) Uani 1 1 d . . .
H28 H 0.4849 0.1995 0.0759 0.021 Uiso 1 1 calc R . .
C29 C 0.3480(4) 0.18280(11) -0.0238(3) 0.0203(8) Uani 1 1 d . . .
C30 C 0.3947(4) 0.18802(14) -0.1109(3) 0.0293(10) Uani 1 1 d . . .
H30A H 0.3402 0.1807 -0.1702 0.044 Uiso 1 1 calc R . .
H30B H 0.4628 0.1750 -0.1023 0.044 Uiso 1 1 calc R . .
H30C H 0.4112 0.2118 -0.1164 0.044 Uiso 1 1 calc R . .
C31 C 0.1697(4) 0.15882(14) -0.1319(3) 0.0316(11) Uani 1 1 d . . .
H31A H 0.0989 0.1505 -0.1239 0.047 Uiso 1 1 calc R . .
H31B H 0.2072 0.1410 -0.1583 0.047 Uiso 1 1 calc R . .
H31C H 0.1561 0.1778 -0.1768 0.047 Uiso 1 1 calc R . .
C32 C 0.2417(3) 0.16977(11) -0.0344(3) 0.0191(8) Uani 1 1 d . . .
C33 C 0.2006(3) 0.16734(10) 0.0479(3) 0.0192(8) Uani 1 1 d . . .
H33 H 0.1281 0.1588 0.0409 0.023 Uiso 1 1 calc R . .
C34 C 0.2640(3) 0.17720(10) 0.1404(3) 0.0174(8) Uani 1 1 d . . .
C35 C 0.1290(3) 0.19444(10) 0.2149(3) 0.0178(8) Uani 1 1 d . . .
H35 H 0.0951 0.2052 0.1549 0.021 Uiso 1 1 calc R . .
C36 C 0.0810(3) 0.19770(10) 0.2937(3) 0.0176(8) Uani 1 1 d . . .
C37 C -0.0104(4) 0.21661(12) 0.3015(3) 0.0256(10) Uani 1 1 d . . .
H37 H -0.0582 0.2295 0.2517 0.031 Uiso 1 1 calc R . .
C38 C -0.0172(4) 0.21275(11) 0.3974(3) 0.0239(9) Uani 1 1 d . . .
H38 H -0.0711 0.2224 0.4254 0.029 Uiso 1 1 calc R . .
C39 C 0.0702(3) 0.19203(10) 0.4444(3) 0.0189(8) Uani 1 1 d . . .
C40 C 0.1027(3) 0.18042(11) 0.5499(3) 0.0186(8) Uani 1 1 d . . .
C41 C 0.2179(4) 0.19440(12) 0.6019(3) 0.0243(9) Uani 1 1 d . . .
H41A H 0.2157 0.2189 0.6000 0.036 Uiso 1 1 calc R . .
H41B H 0.2727 0.1864 0.5689 0.036 Uiso 1 1 calc R . .
H41C H 0.2386 0.1869 0.6698 0.036 Uiso 1 1 calc R . .
C42 C 0.0174(4) 0.19346(12) 0.6015(3) 0.0264(10) Uani 1 1 d . . .
H42A H 0.0152 0.2179 0.5983 0.040 Uiso 1 1 calc R . .
H42B H 0.0386 0.1863 0.6698 0.040 Uiso 1 1 calc R . .
H42C H -0.0559 0.1845 0.5692 0.040 Uiso 1 1 calc R . .
C43 C -0.0128(4) 0.05042(12) 0.2815(4) 0.0292(10) Uani 1 1 d . . .
H43A H 0.0453 0.0361 0.2668 0.035 Uiso 1 1 calc R . .
H43B H 0.0058 0.0530 0.3532 0.035 Uiso 1 1 calc R . .
C44 C -0.1221(5) 0.03107(15) 0.2509(6) 0.0533(18) Uani 1 1 d . . .
H44 H -0.1494 0.0323 0.1783 0.064 Uiso 1 1 calc R . .
C45 C -0.1062(7) -0.00575(18) 0.2791(9) 0.103(4) Uani 1 1 d . . .
H45A H -0.0489 -0.0154 0.2516 0.154 Uiso 1 1 calc R . .
H45B H -0.1761 -0.0177 0.2535 0.154 Uiso 1 1 calc R . .
H45C H -0.0833 -0.0078 0.3502 0.154 Uiso 1 1 calc R . .
C46 C -0.2092(8) 0.0450(3) 0.2924(11) 0.134(5) Uani 1 1 d . . .
H46A H -0.2213 0.0685 0.2739 0.201 Uiso 1 1 calc R . .
H46B H -0.1858 0.0431 0.3636 0.201 Uiso 1 1 calc R . .
H46C H -0.2782 0.0325 0.2674 0.201 Uiso 1 1 calc R . .
C47 C -0.0448(4) 0.09914(12) 0.0822(3) 0.0264(10) Uani 1 1 d . . .
H47A H -0.1218 0.0907 0.0606 0.032 Uiso 1 1 calc R . .
H47B H -0.0479 0.1233 0.0675 0.032 Uiso 1 1 calc R . .
C48 C 0.0455(8) 0.04626(18) 0.0402(6) 0.077(3) Uani 1 1 d . . .
H48A H 0.0870 0.0372 -0.0038 0.115 Uiso 1 1 calc R . .
H48B H -0.0236 0.0337 0.0321 0.115 Uiso 1 1 calc R . .
H48C H 0.0903 0.0443 0.1077 0.115 Uiso 1 1 calc R . .
C49 C 0.0189(5) 0.08286(14) 0.0162(4) 0.0408(13) Uani 1 1 d . . .
H49 H 0.0911 0.0950 0.0267 0.049 Uiso 1 1 calc R . .
C50 C -0.0417(6) 0.08631(19) -0.0917(4) 0.0570(18) Uani 1 1 d . . .
H50A H -0.0581 0.1099 -0.1073 0.085 Uiso 1 1 calc R . .
H50B H -0.1112 0.0736 -0.1054 0.085 Uiso 1 1 calc R . .
H50C H 0.0052 0.0776 -0.1316 0.085 Uiso 1 1 calc R . .
C51 C -0.1032(4) 0.12233(12) 0.3666(3) 0.0249(9) Uani 1 1 d . . .
H51 H -0.0502 0.1084 0.4087 0.030 Uiso 1 1 calc R . .
C52 C -0.1789(4) 0.13935(13) 0.4043(4) 0.0309(11) Uani 1 1 d . . .
H52 H -0.1783 0.1370 0.4709 0.037 Uiso 1 1 calc R . .
C53 C -0.2550(5) 0.15974(14) 0.3435(4) 0.0386(13) Uani 1 1 d . . .
H53 H -0.3082 0.1716 0.3675 0.046 Uiso 1 1 calc R . .
C54 C -0.2534(5) 0.16290(15) 0.2470(4) 0.0428(14) Uani 1 1 d . . .
H54 H -0.3055 0.1768 0.2038 0.051 Uiso 1 1 calc R . .
C55 C -0.1753(4) 0.14556(13) 0.2149(4) 0.0329(11) Uani 1 1 d . . .
H55 H -0.1729 0.1483 0.1491 0.040 Uiso 1 1 calc R . .
C56A C 0.3192(5) 0.09075(16) 0.1859(4) 0.0415(12) Uani 0.689(12) 1 d PDU A 1
H56A H 0.2426 0.0982 0.1549 0.050 Uiso 0.689(12) 1 calc PR A 1
H56B H 0.3172 0.0673 0.2077 0.050 Uiso 0.689(12) 1 calc PR A 1
C57A C 0.3930(6) 0.0942(2) 0.1156(5) 0.0394(17) Uani 0.689(12) 1 d PDU A 1
H57A H 0.3719 0.1140 0.0730 0.047 Uiso 0.689(12) 1 calc PR A 1
H57B H 0.3887 0.0740 0.0746 0.047 Uiso 0.689(12) 1 calc PR A 1
C58A C 0.5112(8) 0.0984(3) 0.1860(7) 0.057(2) Uani 0.689(12) 1 d PDU A 1
H58A H 0.5470 0.0765 0.2055 0.069 Uiso 0.689(12) 1 calc PR A 1
H58B H 0.5595 0.1121 0.1562 0.069 Uiso 0.689(12) 1 calc PR A 1
C59A C 0.4849(4) 0.11638(12) 0.2726(4) 0.0314(10) Uani 0.689(12) 1 d PDU A 1
H59A H 0.5299 0.1069 0.3347 0.038 Uiso 0.689(12) 1 calc PR A 1
H59B H 0.5021 0.1405 0.2710 0.038 Uiso 0.689(12) 1 calc PR A 1
C56B C 0.3192(5) 0.09075(16) 0.1859(4) 0.0415(12) Uani 0.311(12) 1 d PD A 2
H56C H 0.2784 0.1049 0.1312 0.050 Uiso 0.311(12) 1 calc PR A 2
H56D H 0.2641 0.0766 0.2060 0.050 Uiso 0.311(12) 1 calc PR A 2
C57B C 0.5026(17) 0.0887(4) 0.2010(14) 0.049(3) Uani 0.311(12) 1 d PDU A 2
H57C H 0.5598 0.0731 0.2375 0.058 Uiso 0.311(12) 1 calc PR A 2
H57D H 0.5322 0.0994 0.1503 0.058 Uiso 0.311(12) 1 calc PR A 2
C58B C 0.3978(12) 0.0681(4) 0.1492(13) 0.044(3) Uani 0.311(12) 1 d PDU A 2
H58C H 0.3832 0.0681 0.0774 0.053 Uiso 0.311(12) 1 calc PR A 2
H58D H 0.3995 0.0449 0.1740 0.053 Uiso 0.311(12) 1 calc PR A 2
C59B C 0.4849(4) 0.11638(12) 0.2726(4) 0.0314(10) Uani 0.311(12) 1 d PD A 2
H59C H 0.5308 0.1124 0.3398 0.038 Uiso 0.311(12) 1 calc PR A 2
H59D H 0.5005 0.1389 0.2509 0.038 Uiso 0.311(12) 1 calc PR A 2
C60 C 0.3590(4) 0.10574(13) 0.7535(4) 0.0340(11) Uani 1 1 d . . .
H60 H 0.2852 0.1081 0.7142 0.041 Uiso 1 1 calc R . .
C61 C 0.4467(5) 0.11782(12) 0.7219(4) 0.0323(11) Uani 1 1 d . . .
H61 H 0.4334 0.1271 0.6584 0.039 Uiso 1 1 calc R . .
C62 C 0.5523(4) 0.11661(12) 0.7801(4) 0.0315(11) Uani 1 1 d . . .
H62 H 0.6111 0.1262 0.7584 0.038 Uiso 1 1 calc R . .
C63 C 0.5739(5) 0.10166(18) 0.8691(5) 0.0494(15) Uani 1 1 d . . .
H63 H 0.6476 0.1009 0.9095 0.059 Uiso 1 1 calc R . .
C64 C 0.4879(6) 0.0875(2) 0.9008(5) 0.065(2) Uani 1 1 d . . .
H64 H 0.5028 0.0761 0.9615 0.078 Uiso 1 1 calc R . .
C65 C 0.3799(6) 0.09026(19) 0.8430(5) 0.0568(18) Uani 1 1 d . . .
H65 H 0.3203 0.0814 0.8651 0.068 Uiso 1 1 calc R . .
C66 C 0.7053(4) 0.19099(16) 0.9451(4) 0.0426(14) Uani 1 1 d . . .
H66 H 0.6358 0.1809 0.9426 0.051 Uiso 1 1 calc R . .
C67 C 0.7166(5) 0.22531(16) 0.9532(5) 0.0473(15) Uani 1 1 d . . .
H67 H 0.6545 0.2387 0.9549 0.057 Uiso 1 1 calc R . .
C68 C 0.8180(5) 0.24012(15) 0.9589(4) 0.0412(13) Uani 1 1 d . . .
H68 H 0.8261 0.2637 0.9646 0.049 Uiso 1 1 calc R . .
C69 C 0.9080(4) 0.22018(13) 0.9562(4) 0.0311(11) Uani 1 1 d . . .
H69 H 0.9784 0.2301 0.9617 0.037 Uiso 1 1 calc R . .
C70 C 0.8955(4) 0.18618(13) 0.9458(4) 0.0317(11) Uani 1 1 d . . .
H70 H 0.9570 0.1728 0.9421 0.038 Uiso 1 1 calc R . .
C71 C 0.7947(4) 0.17128(14) 0.9406(4) 0.0342(11) Uani 1 1 d . . .
H71 H 0.7867 0.1477 0.9341 0.041 Uiso 1 1 calc R . .
C72 C 0.5437(17) -0.0075(4) -0.0761(11) 0.149(6) Uani 1 1 d D . .
H72 H 0.5723 -0.0129 -0.1299 0.178 Uiso 1 1 calc R . .
C73 C 0.6155(10) 0.0013(3) 0.0116(14) 0.111(4) Uani 1 1 d D . .
H73 H 0.6933 0.0023 0.0195 0.134 Uiso 1 1 calc R . .
C74 C 0.5699(16) 0.0087(3) 0.0866(10) 0.144(6) Uani 1 1 d D . .
H74 H 0.6175 0.0149 0.1479 0.173 Uiso 1 1 calc R . .
N1 N 0.1718(3) 0.12535(9) 0.5064(3) 0.0169(7) Uani 1 1 d . . .
N2 N 0.2917(3) 0.07595(8) 0.4419(3) 0.0175(7) Uani 1 1 d . . .
N3 N 0.5169(3) 0.08120(8) 0.4776(3) 0.0181(7) Uani 1 1 d . . .
N4 N 0.6184(3) 0.14056(8) 0.5641(2) 0.0162(7) Uani 1 1 d . . .
H4 H 0.5520 0.1443 0.5254 0.019 Uiso 1 1 calc R . .
N5 N 0.5620(3) 0.20739(8) 0.4375(2) 0.0159(7) Uani 1 1 d . . .
H5A H 0.5099 0.1925 0.4358 0.019 Uiso 1 1 calc R . .
N6 N 0.4338(3) 0.19630(9) 0.2464(2) 0.0180(7) Uani 1 1 d . . .
N7 N 0.2187(3) 0.17695(8) 0.2225(2) 0.0159(7) Uani 1 1 d . . .
N8 N 0.1307(3) 0.18269(9) 0.3819(2) 0.0163(7) Uani 1 1 d . . .
N9 N -0.1021(3) 0.12482(9) 0.2722(3) 0.0212(7) Uani 1 1 d . . .
O1 O 0.3848(2) 0.15687(7) 0.4464(2) 0.0169(6) Uani 1 1 d . . .
O2 O 0.1315(2) 0.11337(7) 0.2845(2) 0.0179(6) Uani 1 1 d . . .
O3 O 0.3704(3) 0.11175(9) 0.2649(2) 0.0285(7) Uani 1 1 d U . .
Al1 Al 0.00101(10) 0.09494(3) 0.22618(9) 0.0186(3) Uani 1 1 d . . .
U1 U 0.257869(12) 0.136550(4) 0.370915(10) 0.01393(5) Uani 1 1 d . A .
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'
Al Al 0.0645 0.0514 '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
N1 C1 C2 110.5(4) . .
N1 C1 C40 121.0(4) . .
C2 C1 C40 128.5(4) . .
C3 C2 C1 106.7(4) . .
C3 C2 H2 126.6 . .
C1 C2 H2 126.6 . .
C4 C3 C2 106.0(4) . .
C4 C3 H3 127.0 . .
C2 C3 H3 127.0 . .
N1 C4 C3 110.6(4) . .
N1 C4 C5 119.5(4) . .
C3 C4 C5 129.7(4) . .
N2 C5 C4 121.5(4) . .
N2 C5 H5 119.3 . .
C4 C5 H5 119.3 . .
C13 C6 C7 119.1(4) . .
C13 C6 N2 119.4(4) . .
C7 C6 N2 121.5(4) . .
C8 C7 C6 122.1(4) . .
C8 C7 H7 119.0 . .
C6 C7 H7 119.0 . .
C7 C8 C10 118.8(4) . .
C7 C8 C9 119.7(4) . .
C10 C8 C9 121.5(4) . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C12 C10 C8 118.7(4) . .
C12 C10 C11 120.0(4) . .
C8 C10 C11 121.3(4) . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 C13 122.5(4) . .
C10 C12 H12 118.8 . .
C13 C12 H12 118.8 . .
C6 C13 C12 118.8(4) . .
C6 C13 N3 117.3(4) . .
C12 C13 N3 123.9(4) . .
N3 C14 C15 120.6(4) . .
N3 C14 H14 119.7 . .
C15 C14 H14 119.7 . .
N4 C15 C16 107.2(3) . .
N4 C15 C14 122.0(4) . .
C16 C15 C14 130.8(4) . .
C15 C16 C17 107.8(4) . .
C15 C16 H16 126.1 . .
C17 C16 H16 126.1 . .
C18 C17 C16 108.0(4) . .
C18 C17 H17 126.0 . .
C16 C17 H17 126.0 . .
N4 C18 C17 106.7(4) . .
N4 C18 C19 123.2(4) . .
C17 C18 C19 130.2(4) . .
C18 C19 C22 110.2(3) . .
C18 C19 C20 108.7(3) . .
C22 C19 C20 109.0(3) . .
C18 C19 C21 109.5(3) . .
C22 C19 C21 110.1(3) . .
C20 C19 C21 109.2(3) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
N5 C22 C23 107.7(4) . .
N5 C22 C19 122.9(4) . .
C23 C22 C19 129.3(4) . .
C22 C23 C24 107.6(4) . .
C22 C23 H23 126.2 . .
C24 C23 H23 126.2 . .
C25 C24 C23 107.6(4) . .
C25 C24 H24 126.2 . .
C23 C24 H24 126.2 . .
N5 C25 C24 107.6(4) . .
N5 C25 C26 121.6(4) . .
C24 C25 C26 130.6(4) . .
N6 C26 C25 120.8(4) . .
N6 C26 H26 119.6 . .
C25 C26 H26 119.6 . .
C34 C27 C28 118.6(4) . .
C34 C27 N6 117.1(4) . .
C28 C27 N6 124.2(4) . .
C29 C28 C27 122.3(4) . .
C29 C28 H28 118.8 . .
C27 C28 H28 118.8 . .
C28 C29 C32 119.1(4) . .
C28 C29 C30 119.4(4) . .
C32 C29 C30 121.5(4) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C32 C31 H31A 109.5 . .
C32 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C32 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C29 C32 C33 118.9(4) . .
C29 C32 C31 122.0(4) . .
C33 C32 C31 119.1(4) . .
C32 C33 C34 121.6(4) . .
C32 C33 H33 119.2 . .
C34 C33 H33 119.2 . .
C27 C34 C33 119.4(4) . .
C27 C34 N7 119.2(4) . .
C33 C34 N7 121.3(4) . .
N7 C35 C36 121.3(4) . .
N7 C35 H35 119.3 . .
C36 C35 H35 119.3 . .
N8 C36 C37 110.1(4) . .
N8 C36 C35 119.9(4) . .
C37 C36 C35 129.8(4) . .
C38 C37 C36 106.1(4) . .
C38 C37 H37 126.9 . .
C36 C37 H37 126.9 . .
C39 C38 C37 107.0(4) . .
C39 C38 H38 126.5 . .
C37 C38 H38 126.5 . .
N8 C39 C38 110.5(4) . .
N8 C39 C40 120.6(4) . .
C38 C39 C40 128.9(4) . .
C1 C40 C39 109.8(3) . .
C1 C40 C42 110.5(3) . .
C39 C40 C42 109.1(3) . .
C1 C40 C41 108.7(3) . .
C39 C40 C41 109.7(3) . .
C42 C40 C41 109.0(4) . .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C40 C42 H42A 109.5 . .
C40 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C40 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C44 C43 Al1 120.5(4) . .
C44 C43 H43A 107.2 . .
Al1 C43 H43A 107.2 . .
C44 C43 H43B 107.2 . .
Al1 C43 H43B 107.2 . .
H43A C43 H43B 106.8 . .
C46 C44 C45 108.5(7) . .
C46 C44 C43 113.1(6) . .
C45 C44 C43 111.6(5) . .
C46 C44 H44 107.8 . .
C45 C44 H44 107.8 . .
C43 C44 H44 107.8 . .
C44 C45 H45A 109.5 . .
C44 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C44 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C44 C46 H46A 109.5 . .
C44 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C44 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C49 C47 Al1 122.8(4) . .
C49 C47 H47A 106.6 . .
Al1 C47 H47A 106.6 . .
C49 C47 H47B 106.6 . .
Al1 C47 H47B 106.6 . .
H47A C47 H47B 106.6 . .
C49 C48 H48A 109.5 . .
C49 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C49 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C48 C49 C47 113.1(5) . .
C48 C49 C50 109.5(5) . .
C47 C49 C50 112.1(5) . .
C48 C49 H49 107.3 . .
C47 C49 H49 107.3 . .
C50 C49 H49 107.3 . .
C49 C50 H50A 109.5 . .
C49 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C49 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
N9 C51 C52 122.3(4) . .
N9 C51 H51 118.8 . .
C52 C51 H51 118.8 . .
C53 C52 C51 118.7(5) . .
C53 C52 H52 120.6 . .
C51 C52 H52 120.6 . .
C52 C53 C54 119.4(5) . .
C52 C53 H53 120.3 . .
C54 C53 H53 120.3 . .
C55 C54 C53 118.7(5) . .
C55 C54 H54 120.6 . .
C53 C54 H54 120.6 . .
N9 C55 C54 122.9(5) . .
N9 C55 H55 118.5 . .
C54 C55 H55 118.5 . .
O3 C56A C57A 103.8(5) . .
O3 C56A H56A 111.0 . .
C57A C56A H56A 111.0 . .
O3 C56A H56B 111.0 . .
C57A C56A H56B 111.0 . .
H56A C56A H56B 109.0 . .
C56A C57A C58A 102.8(6) . .
C56A C57A H57A 111.2 . .
C58A C57A H57A 111.2 . .
C56A C57A H57B 111.2 . .
C58A C57A H57B 111.2 . .
H57A C57A H57B 109.1 . .
C59A C58A C57A 101.5(6) . .
C59A C58A H58A 111.5 . .
C57A C58A H58A 111.5 . .
C59A C58A H58B 111.5 . .
C57A C58A H58B 111.5 . .
H58A C58A H58B 109.3 . .
O3 C59A C58A 107.5(5) . .
O3 C59A H59A 110.2 . .
C58A C59A H59A 110.2 . .
O3 C59A H59B 110.2 . .
C58A C59A H59B 110.2 . .
H59A C59A H59B 108.5 . .
C58B C57B H57C 108.3 . .
C58B C57B H57D 108.3 . .
H57C C57B H57D 107.4 . .
C57B C58B H58C 113.0 . .
C57B C58B H58D 113.0 . .
H58C C58B H58D 110.4 . .
C61 C60 C65 119.0(5) . .
C61 C60 H60 120.5 . .
C65 C60 H60 120.5 . .
C62 C61 C60 121.1(5) . .
C62 C61 H61 119.5 . .
C60 C61 H61 119.5 . .
C61 C62 C63 120.4(5) . .
C61 C62 H62 119.8 . .
C63 C62 H62 119.8 . .
C62 C63 C64 119.9(6) . .
C62 C63 H63 120.1 . .
C64 C63 H63 120.1 . .
C65 C64 C63 119.3(6) . .
C65 C64 H64 120.3 . .
C63 C64 H64 120.3 . .
C60 C65 C64 120.1(6) . .
C60 C65 H65 119.9 . .
C64 C65 H65 119.9 . .
C71 C66 C67 120.3(5) . .
C71 C66 H66 119.8 . .
C67 C66 H66 119.8 . .
C66 C67 C68 120.2(5) . .
C66 C67 H67 119.9 . .
C68 C67 H67 119.9 . .
C67 C68 C69 119.2(5) . .
C67 C68 H68 120.4 . .
C69 C68 H68 120.4 . .
C70 C69 C68 120.2(5) . .
C70 C69 H69 119.9 . .
C68 C69 H69 119.9 . .
C69 C70 C71 120.7(5) . .
C69 C70 H70 119.7 . .
C71 C70 H70 119.7 . .
C70 C71 C66 119.3(5) . .
C70 C71 H71 120.4 . .
C66 C71 H71 120.4 . .
C73 C72 C74 120.7(13) . 3_655
C73 C72 H72 119.6 . .
C74 C72 H72 119.6 3_655 .
C74 C73 C72 117.1(12) . .
C74 C73 H73 121.4 . .
C72 C73 H73 121.4 . .
C73 C74 C72 122.1(12) . 3_655
C73 C74 H74 118.9 . .
C72 C74 H74 118.9 3_655 .
C1 N1 C4 106.1(3) . .
C1 N1 U1 136.2(3) . .
C4 N1 U1 115.5(3) . .
C5 N2 C6 118.4(4) . .
C5 N2 U1 112.8(3) . .
C6 N2 U1 126.4(3) . .
C14 N3 C13 120.5(4) . .
C18 N4 C15 110.4(3) . .
C18 N4 H4 124.8 . .
C15 N4 H4 124.8 . .
C22 N5 C25 109.5(3) . .
C22 N5 H5A 125.3 . .
C25 N5 H5A 125.3 . .
C26 N6 C27 121.3(4) . .
C35 N7 C34 116.5(3) . .
C35 N7 U1 112.1(3) . .
C34 N7 U1 129.7(3) . .
C39 N8 C36 106.2(3) . .
C39 N8 U1 136.4(3) . .
C36 N8 U1 114.3(3) . .
C55 N9 C51 117.8(4) . .
C55 N9 Al1 124.7(3) . .
C51 N9 Al1 117.3(3) . .
Al1 O2 U1 167.03(18) . .
C56A O3 C59A 112.1(4) . .
C56A O3 U1 120.1(3) . .
C59A O3 U1 127.7(3) . .
O2 Al1 C43 110.66(18) . .
O2 Al1 C47 115.22(18) . .
C43 Al1 C47 117.1(2) . .
O2 Al1 N9 101.00(15) . .
C43 Al1 N9 106.3(2) . .
C47 Al1 N9 104.57(18) . .
O1 U1 O2 175.09(12) . .
O1 U1 N8 95.90(12) . .
O2 U1 N8 88.15(11) . .
O1 U1 N1 96.27(12) . .
O2 U1 N1 87.68(11) . .
N8 U1 N1 70.67(11) . .
O1 U1 O3 89.54(12) . .
O2 U1 O3 85.55(11) . .
N8 U1 O3 143.35(11) . .
N1 U1 O3 144.78(11) . .
O1 U1 N7 98.47(11) . .
O2 U1 N7 80.59(11) . .
N8 U1 N7 66.33(11) . .
N1 U1 N7 135.62(11) . .
O3 U1 N7 77.02(11) . .
O1 U1 N2 98.97(12) . .
O2 U1 N2 79.94(11) . .
N8 U1 N2 135.30(11) . .
N1 U1 N2 65.96(11) . .
O3 U1 N2 78.83(11) . .
N7 U1 N2 149.93(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.363(5) .
C1 C2 1.403(6) .
C1 C40 1.513(6) .
C2 C3 1.401(6) .
C2 H2 0.9500 .
C3 C4 1.399(6) .
C3 H3 0.9500 .
C4 N1 1.379(5) .
C4 C5 1.420(6) .
C5 N2 1.299(5) .
C5 H5 0.9500 .
C6 C13 1.391(6) .
C6 C7 1.400(6) .
C6 N2 1.419(5) .
C7 C8 1.398(6) .
C7 H7 0.9500 .
C8 C10 1.405(6) .
C8 C9 1.512(6) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C12 1.390(6) .
C10 C11 1.501(6) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 C13 1.403(6) .
C12 H12 0.9500 .
C13 N3 1.407(5) .
C14 N3 1.276(5) .
C14 C15 1.440(6) .
C14 H14 0.9500 .
C15 N4 1.378(5) .
C15 C16 1.378(6) .
C16 C17 1.405(6) .
C16 H16 0.9500 .
C17 C18 1.392(6) .
C17 H17 0.9500 .
C18 N4 1.368(5) .
C18 C19 1.514(6) .
C19 C22 1.518(6) .
C19 C20 1.534(6) .
C19 C21 1.545(6) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 N5 1.369(5) .
C22 C23 1.382(6) .
C23 C24 1.406(6) .
C23 H23 0.9500 .
C24 C25 1.381(6) .
C24 H24 0.9500 .
C25 N5 1.374(5) .
C25 C26 1.427(6) .
C26 N6 1.281(5) .
C26 H26 0.9500 .
C27 C34 1.392(6) .
C27 C28 1.400(6) .
C27 N6 1.402(5) .
C28 C29 1.391(6) .
C28 H28 0.9500 .
C29 C32 1.399(6) .
C29 C30 1.514(6) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.507(6) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 C33 1.399(6) .
C33 C34 1.404(6) .
C33 H33 0.9500 .
C34 N7 1.424(5) .
C35 N7 1.303(5) .
C35 C36 1.408(6) .
C35 H35 0.9500 .
C36 N8 1.383(5) .
C36 C37 1.400(6) .
C37 C38 1.397(6) .
C37 H37 0.9500 .
C38 C39 1.395(6) .
C38 H38 0.9500 .
C39 N8 1.362(5) .
C39 C40 1.521(6) .
C40 C42 1.534(6) .
C40 C41 1.542(6) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 C44 1.531(7) .
C43 Al1 1.974(5) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 C46 1.477(12) .
C44 C45 1.527(9) .
C44 H44 1.0000 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 C49 1.526(7) .
C47 Al1 1.984(5) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 C49 1.522(9) .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 C50 1.530(8) .
C49 H49 1.0000 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 N9 1.350(6) .
C51 C52 1.382(7) .
C51 H51 0.9500 .
C52 C53 1.374(8) .
C52 H52 0.9500 .
C53 C54 1.384(8) .
C53 H53 0.9500 .
C54 C55 1.370(7) .
C54 H54 0.9500 .
C55 N9 1.342(6) .
C55 H55 0.9500 .
C56A O3 1.414(6) .
C56A C57A 1.534(7) .
C56A H56A 0.9900 .
C56A H56B 0.9900 .
C57A C58A 1.562(8) .
C57A H57A 0.9900 .
C57A H57B 0.9900 .
C58A C59A 1.534(8) .
C58A H58A 0.9900 .
C58A H58B 0.9900 .
C59A O3 1.419(6) .
C59A H59A 0.9900 .
C59A H59B 0.9900 .
C57B C58B 1.561(10) .
C57B H57C 0.9900 .
C57B H57D 0.9900 .
C58B H58C 0.9900 .
C58B H58D 0.9900 .
C60 C61 1.377(7) .
C60 C65 1.377(9) .
C60 H60 0.9500 .
C61 C62 1.362(7) .
C61 H61 0.9500 .
C62 C63 1.363(8) .
C62 H62 0.9500 .
C63 C64 1.391(9) .
C63 H63 0.9500 .
C64 C65 1.389(10) .
C64 H64 0.9500 .
C65 H65 0.9500 .
C66 C71 1.383(8) .
C66 C67 1.383(9) .
C66 H66 0.9500 .
C67 C68 1.383(9) .
C67 H67 0.9500 .
C68 C69 1.387(8) .
C68 H68 0.9500 .
C69 C70 1.374(7) .
C69 H69 0.9500 .
C70 C71 1.379(7) .
C70 H70 0.9500 .
C71 H71 0.9500 .
C72 C73 1.378(9) .
C72 C74 1.390(7) 3_655
C72 H72 0.9500 .
C73 C74 1.366(9) .
C73 H73 0.9500 .
C74 C72 1.390(7) 3_655
C74 H74 0.9500 .
N1 U1 2.481(3) .
N2 U1 2.620(3) .
N4 H4 0.8800 .
N5 H5A 0.8800 .
N7 U1 2.602(3) .
N8 U1 2.469(3) .
N9 Al1 1.991(4) .
O1 U1 1.855(3) .
O2 Al1 1.785(3) .
O2 U1 1.962(3) .
O3 U1 2.520(3) .
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
N1 C1 C2 C3 -0.7(5) . .
C40 C1 C2 C3 -178.3(4) . .
C1 C2 C3 C4 0.6(5) . .
C2 C3 C4 N1 -0.4(5) . .
C2 C3 C4 C5 174.5(4) . .
N1 C4 C5 N2 -1.1(6) . .
C3 C4 C5 N2 -175.6(4) . .
C13 C6 C7 C8 -1.1(6) . .
N2 C6 C7 C8 178.3(4) . .
C6 C7 C8 C10 3.4(6) . .
C6 C7 C8 C9 -173.7(4) . .
C7 C8 C10 C12 -3.4(6) . .
C9 C8 C10 C12 173.7(4) . .
C7 C8 C10 C11 175.8(4) . .
C9 C8 C10 C11 -7.2(7) . .
C8 C10 C12 C13 1.1(7) . .
C11 C10 C12 C13 -178.0(4) . .
C7 C6 C13 C12 -1.3(6) . .
N2 C6 C13 C12 179.4(4) . .
C7 C6 C13 N3 176.7(4) . .
N2 C6 C13 N3 -2.6(6) . .
C10 C12 C13 C6 1.2(6) . .
C10 C12 C13 N3 -176.6(4) . .
N3 C14 C15 N4 -1.2(6) . .
N3 C14 C15 C16 177.0(4) . .
N4 C15 C16 C17 0.2(5) . .
C14 C15 C16 C17 -178.2(4) . .
C15 C16 C17 C18 0.2(5) . .
C16 C17 C18 N4 -0.4(5) . .
C16 C17 C18 C19 179.8(4) . .
N4 C18 C19 C22 -66.2(5) . .
C17 C18 C19 C22 113.5(5) . .
N4 C18 C19 C20 174.4(4) . .
C17 C18 C19 C20 -5.9(6) . .
N4 C18 C19 C21 55.1(5) . .
C17 C18 C19 C21 -125.2(5) . .
C18 C19 C22 N5 67.9(5) . .
C20 C19 C22 N5 -172.8(4) . .
C21 C19 C22 N5 -53.0(5) . .
C18 C19 C22 C23 -111.4(5) . .
C20 C19 C22 C23 7.9(6) . .
C21 C19 C22 C23 127.7(5) . .
N5 C22 C23 C24 0.6(5) . .
C19 C22 C23 C24 -180.0(4) . .
C22 C23 C24 C25 -0.5(5) . .
C23 C24 C25 N5 0.2(5) . .
C23 C24 C25 C26 -175.6(4) . .
N5 C25 C26 N6 -5.4(6) . .
C24 C25 C26 N6 169.9(4) . .
C34 C27 C28 C29 0.2(6) . .
N6 C27 C28 C29 177.5(4) . .
C27 C28 C29 C32 -2.6(6) . .
C27 C28 C29 C30 176.6(4) . .
C28 C29 C32 C33 2.9(6) . .
C30 C29 C32 C33 -176.3(4) . .
C28 C29 C32 C31 -178.1(4) . .
C30 C29 C32 C31 2.7(7) . .
C29 C32 C33 C34 -0.9(6) . .
C31 C32 C33 C34 -179.9(4) . .
C28 C27 C34 C33 1.8(6) . .
N6 C27 C34 C33 -175.7(4) . .
C28 C27 C34 N7 -175.1(4) . .
N6 C27 C34 N7 7.4(6) . .
C32 C33 C34 C27 -1.5(6) . .
C32 C33 C34 N7 175.4(4) . .
N7 C35 C36 N8 1.3(6) . .
N7 C35 C36 C37 176.1(4) . .
N8 C36 C37 C38 -0.5(5) . .
C35 C36 C37 C38 -175.7(4) . .
C36 C37 C38 C39 0.5(5) . .
C37 C38 C39 N8 -0.3(5) . .
C37 C38 C39 C40 178.6(4) . .
N1 C1 C40 C39 54.6(5) . .
C2 C1 C40 C39 -128.0(4) . .
N1 C1 C40 C42 175.1(4) . .
C2 C1 C40 C42 -7.5(6) . .
N1 C1 C40 C41 -65.3(5) . .
C2 C1 C40 C41 112.1(5) . .
N8 C39 C40 C1 -56.3(5) . .
C38 C39 C40 C1 124.9(5) . .
N8 C39 C40 C42 -177.6(4) . .
C38 C39 C40 C42 3.6(6) . .
N8 C39 C40 C41 63.0(5) . .
C38 C39 C40 C41 -115.8(5) . .
Al1 C43 C44 C46 -73.1(9) . .
Al1 C43 C44 C45 164.1(6) . .
Al1 C47 C49 C48 48.5(7) . .
Al1 C47 C49 C50 172.9(4) . .
N9 C51 C52 C53 -0.6(8) . .
C51 C52 C53 C54 -0.5(8) . .
C52 C53 C54 C55 -0.2(9) . .
C53 C54 C55 N9 2.0(9) . .
O3 C56A C57A C58A 34.4(7) . .
C56A C57A C58A C59A -31.3(8) . .
C57A C58A C59A O3 17.8(8) . .
C65 C60 C61 C62 -4.3(8) . .
C60 C61 C62 C63 3.7(8) . .
C61 C62 C63 C64 0.1(10) . .
C62 C63 C64 C65 -3.1(12) . .
C61 C60 C65 C64 1.2(10) . .
C63 C64 C65 C60 2.4(12) . .
C71 C66 C67 C68 -1.3(10) . .
C66 C67 C68 C69 0.1(9) . .
C67 C68 C69 C70 1.5(8) . .
C68 C69 C70 C71 -1.9(8) . .
C69 C70 C71 C66 0.6(8) . .
C67 C66 C71 C70 0.9(9) . .
C74 C72 C73 C74 0(2) 3_655 .
C72 C73 C74 C72 0(2) . 3_655
C2 C1 N1 C4 0.4(5) . .
C40 C1 N1 C4 178.3(4) . .
C2 C1 N1 U1 162.3(3) . .
C40 C1 N1 U1 -19.9(6) . .
C3 C4 N1 C1 0.0(5) . .
C5 C4 N1 C1 -175.5(4) . .
C3 C4 N1 U1 -166.2(3) . .
C5 C4 N1 U1 18.4(5) . .
C4 C5 N2 C6 -179.1(4) . .
C4 C5 N2 U1 -15.4(5) . .
C13 C6 N2 C5 -126.9(4) . .
C7 C6 N2 C5 53.8(6) . .
C13 C6 N2 U1 71.9(5) . .
C7 C6 N2 U1 -107.4(4) . .
C15 C14 N3 C13 177.0(4) . .
C6 C13 N3 C14 150.8(4) . .
C12 C13 N3 C14 -31.3(6) . .
C17 C18 N4 C15 0.6(5) . .
C19 C18 N4 C15 -179.7(4) . .
C16 C15 N4 C18 -0.5(5) . .
C14 C15 N4 C18 178.1(4) . .
C23 C22 N5 C25 -0.5(5) . .
C19 C22 N5 C25 180.0(4) . .
C24 C25 N5 C22 0.2(5) . .
C26 C25 N5 C22 176.5(4) . .
C25 C26 N6 C27 -174.7(4) . .
C34 C27 N6 C26 -146.9(4) . .
C28 C27 N6 C26 35.8(6) . .
C36 C35 N7 C34 -176.0(4) . .
C36 C35 N7 U1 17.4(5) . .
C27 C34 N7 C35 120.2(4) . .
C33 C34 N7 C35 -56.6(5) . .
C27 C34 N7 U1 -75.9(5) . .
C33 C34 N7 U1 107.2(4) . .
C38 C39 N8 C36 0.0(5) . .
C40 C39 N8 C36 -179.0(4) . .
C38 C39 N8 U1 -157.7(3) . .
C40 C39 N8 U1 23.3(6) . .
C37 C36 N8 C39 0.3(5) . .
C35 C36 N8 C39 176.1(4) . .
C37 C36 N8 U1 163.6(3) . .
C35 C36 N8 U1 -20.6(5) . .
C54 C55 N9 C51 -3.0(8) . .
C54 C55 N9 Al1 172.3(5) . .
C52 C51 N9 C55 2.3(7) . .
C52 C51 N9 Al1 -173.5(4) . .
C57A C56A O3 C59A -24.5(6) . .
C57A C56A O3 U1 154.8(4) . .
C58A C59A O3 C56A 3.9(7) . .
C58A C59A O3 U1 -175.3(5) . .
U1 O2 Al1 C43 -82.8(8) . .
U1 O2 Al1 C47 141.4(8) . .
U1 O2 Al1 N9 29.4(8) . .
C44 C43 Al1 O2 173.6(5) . .
C44 C43 Al1 C47 -51.5(6) . .
C44 C43 Al1 N9 64.8(5) . .
C49 C47 Al1 O2 64.3(5) . .
C49 C47 Al1 C43 -68.5(5) . .
C49 C47 Al1 N9 174.2(4) . .
C55 N9 Al1 O2 112.8(4) . .
C51 N9 Al1 O2 -71.8(3) . .
C55 N9 Al1 C43 -131.7(4) . .
C51 N9 Al1 C43 43.8(4) . .
C55 N9 Al1 C47 -7.1(4) . .
C51 N9 Al1 C47 168.3(3) . .
Al1 O2 U1 O1 168.2(11) . .
Al1 O2 U1 N8 -46.2(8) . .
Al1 O2 U1 N1 24.5(8) . .
Al1 O2 U1 O3 169.9(8) . .
Al1 O2 U1 N7 -112.5(8) . .
Al1 O2 U1 N2 90.5(8) . .
C39 N8 U1 O1 -87.1(4) . .
C36 N8 U1 O1 116.5(3) . .
C39 N8 U1 O2 95.7(4) . .
C36 N8 U1 O2 -60.7(3) . .
C39 N8 U1 N1 7.5(4) . .
C36 N8 U1 N1 -148.9(3) . .
C39 N8 U1 O3 175.7(3) . .
C36 N8 U1 O3 19.3(4) . .
C39 N8 U1 N7 176.2(4) . .
C36 N8 U1 N7 19.8(3) . .
C39 N8 U1 N2 22.0(5) . .
C36 N8 U1 N2 -134.4(3) . .
C1 N1 U1 O1 84.7(4) . .
C4 N1 U1 O1 -114.7(3) . .
C1 N1 U1 O2 -98.2(4) . .
C4 N1 U1 O2 62.4(3) . .
C1 N1 U1 N8 -9.4(4) . .
C4 N1 U1 N8 151.2(3) . .
C1 N1 U1 O3 -177.2(3) . .
C4 N1 U1 O3 -16.6(4) . .
C1 N1 U1 N7 -24.2(5) . .
C4 N1 U1 N7 136.4(3) . .
C1 N1 U1 N2 -178.3(4) . .
C4 N1 U1 N2 -17.7(3) . .
C56A O3 U1 O1 178.8(4) . .
C59A O3 U1 O1 -2.0(4) . .
C56A O3 U1 O2 -1.1(4) . .
C59A O3 U1 O2 178.1(4) . .
C56A O3 U1 N8 -82.0(4) . .
C59A O3 U1 N8 97.2(4) . .
C56A O3 U1 N1 78.5(4) . .
C59A O3 U1 N1 -102.3(4) . .
C56A O3 U1 N7 -82.4(4) . .
C59A O3 U1 N7 96.8(4) . .
C56A O3 U1 N2 79.5(4) . .
C59A O3 U1 N2 -101.3(4) . .
C35 N7 U1 O1 -112.1(3) . .
C34 N7 U1 O1 83.5(3) . .
C35 N7 U1 O2 72.8(3) . .
C34 N7 U1 O2 -91.6(3) . .
C35 N7 U1 N8 -19.3(3) . .
C34 N7 U1 N8 176.3(4) . .
C35 N7 U1 N1 -4.0(3) . .
C34 N7 U1 N1 -168.4(3) . .
C35 N7 U1 O3 160.3(3) . .
C34 N7 U1 O3 -4.1(3) . .
C35 N7 U1 N2 123.0(3) . .
C34 N7 U1 N2 -41.4(4) . .
C5 N2 U1 O1 110.0(3) . .
C6 N2 U1 O1 -88.0(3) . .
C5 N2 U1 O2 -74.9(3) . .
C6 N2 U1 O2 87.2(3) . .
C5 N2 U1 N8 2.1(4) . .
C6 N2 U1 N8 164.1(3) . .
C5 N2 U1 N1 17.1(3) . .
C6 N2 U1 N1 179.1(3) . .
C5 N2 U1 O3 -162.3(3) . .
C6 N2 U1 O3 -0.2(3) . .
C5 N2 U1 N7 -125.2(3) . .
C6 N2 U1 N7 36.8(4) . .
