#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:58:14 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180282 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/68/7116856.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_7116856
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            'C93 H97 Al N10 O2 U'
_chemical_formula_weight         1651.82
_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
_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                 98.5940(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.6483(2)
_cell_length_b                   15.4318(2)
_cell_length_c                   24.4807(2)
_cell_measurement_reflns_used    31354
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      76.1760
_cell_measurement_theta_min      3.3937
_cell_volume                     8086.50(15)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.3147
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            96487
_diffrn_reflns_theta_full        76.37
_diffrn_reflns_theta_max         76.37
_diffrn_reflns_theta_min         3.40
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.182
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_correction_T_min  0.481
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3384
_exptl_crystal_size_max          0.1794
_exptl_crystal_size_mid          0.0864
_exptl_crystal_size_min          0.0167
_refine_diff_density_max         2.175
_refine_diff_density_min         -2.917
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     980
_refine_ls_number_reflns         16582
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0510P)²+8.8560P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.1025
_reflns_number_gt                13507
_reflns_number_total             16582
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c5cc00867k2.cif
_cod_data_source_block           po2015_gaussian
_cod_original_cell_volume        8086.50(14)
_cod_database_code               7116856
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
C1 C 0.2845(2) 1.2323(3) 0.14635(18) 0.0290(9) Uani 1 1 d .
H1 H 0.2598 1.2826 0.1373 0.035 Uiso 1 1 calc R
C2 C 0.3504(2) 1.2394(3) 0.15240(18) 0.0299(10) Uani 1 1 d .
C3 C 0.3874(2) 1.3096(3) 0.14158(19) 0.0308(10) Uani 1 1 d .
H3 H 0.3734 1.3658 0.1295 0.037 Uiso 1 1 calc R
C4 C 0.4489(2) 1.2806(3) 0.15198(18) 0.0305(10) Uani 1 1 d .
H4 H 0.4851 1.3134 0.1482 0.037 Uiso 1 1 calc R
C5 C 0.44745(19) 1.1945(3) 0.16906(17) 0.0271(9) Uani 1 1 d .
C6 C 0.50165(18) 1.1329(3) 0.18330(18) 0.0279(9) Uani 1 1 d .
C7 C 0.5635(2) 1.1840(3) 0.1911(2) 0.0345(11) Uani 1 1 d .
H7A H 0.5670 1.2165 0.1573 0.052 Uiso 1 1 calc R
H7B H 0.5986 1.1436 0.1989 0.052 Uiso 1 1 calc R
H7C H 0.5641 1.2244 0.2221 0.052 Uiso 1 1 calc R
C8 C 0.5027(2) 1.0678(3) 0.13552(19) 0.0327(10) Uani 1 1 d .
H8A H 0.4638 1.0342 0.1303 0.049 Uiso 1 1 calc R
H8B H 0.5383 1.0285 0.1445 0.049 Uiso 1 1 calc R
H8C H 0.5066 1.0994 0.1015 0.049 Uiso 1 1 calc R
C9 C 0.49644(18) 1.0820(3) 0.23520(18) 0.0255(9) Uani 1 1 d .
C10 C 0.54131(19) 1.0714(3) 0.28261(19) 0.0298(10) Uani 1 1 d .
H10 H 0.5814 1.0977 0.2892 0.036 Uiso 1 1 calc R
C11 C 0.5160(2) 1.0154(3) 0.31816(19) 0.0315(10) Uani 1 1 d .
H11 H 0.5353 0.9963 0.3535 0.038 Uiso 1 1 calc R
C12 C 0.45664(19) 0.9930(3) 0.29109(18) 0.0271(9) Uani 1 1 d .
C13 C 0.41135(19) 0.9360(3) 0.30733(19) 0.0284(9) Uani 1 1 d .
H13 H 0.4191 0.9083 0.3424 0.034 Uiso 1 1 calc R
C14 C 0.31385(18) 0.8668(3) 0.29291(17) 0.0254(9) Uani 1 1 d .
C15 C 0.29290(19) 0.8794(3) 0.34374(18) 0.0305(10) Uani 1 1 d .
H15 H 0.3146 0.9188 0.3696 0.037 Uiso 1 1 calc R
C16 C 0.2411(2) 0.8355(3) 0.35737(18) 0.0300(10) Uani 1 1 d .
C17 C 0.2163(2) 0.8570(4) 0.4102(2) 0.0411(12) Uani 1 1 d .
H17A H 0.2401 0.9055 0.4287 0.062 Uiso 1 1 calc R
H17B H 0.2206 0.8063 0.4346 0.062 Uiso 1 1 calc R
H17C H 0.1721 0.8731 0.4017 0.062 Uiso 1 1 calc R
C18 C 0.1505(2) 0.7325(4) 0.3294(2) 0.0398(12) Uani 1 1 d .
H18A H 0.1169 0.7756 0.3246 0.060 Uiso 1 1 calc R
H18B H 0.1551 0.7090 0.3670 0.060 Uiso 1 1 calc R
H18C H 0.1403 0.6854 0.3027 0.060 Uiso 1 1 calc R
C19 C 0.21096(19) 0.7747(3) 0.3201(2) 0.0324(10) Uani 1 1 d .
C20 C 0.23428(19) 0.7580(3) 0.27106(19) 0.0303(10) Uani 1 1 d .
H20 H 0.2152 0.7143 0.2469 0.036 Uiso 1 1 calc R
C21 C 0.28516(19) 0.8039(3) 0.25666(18) 0.0283(9) Uani 1 1 d .
C22 C 0.30585(19) 0.7236(3) 0.18047(18) 0.0283(9) Uani 1 1 d .
H22 H 0.2977 0.6719 0.1993 0.034 Uiso 1 1 calc R
C23 C 0.31945(19) 0.7194(3) 0.12460(18) 0.0278(9) Uani 1 1 d .
C24 C 0.3228(2) 0.6518(3) 0.0890(2) 0.0333(10) Uani 1 1 d .
H24 H 0.3175 0.5922 0.0971 0.040 Uiso 1 1 calc R
C25 C 0.3355(2) 0.6859(3) 0.0383(2) 0.0337(10) Uani 1 1 d .
H25 H 0.3399 0.6536 0.0061 0.040 Uiso 1 1 calc R
C26 C 0.34020(18) 0.7750(3) 0.04412(17) 0.0254(9) Uani 1 1 d .
C27 C 0.34925(19) 0.8449(3) 0.00293(18) 0.0267(9) Uani 1 1 d .
C28 C 0.39965(19) 0.9104(3) 0.02740(19) 0.0317(10) Uani 1 1 d .
H28A H 0.3877 0.9364 0.0608 0.048 Uiso 1 1 calc R
H28B H 0.4035 0.9559 0.0002 0.048 Uiso 1 1 calc R
H28C H 0.4398 0.8805 0.0367 0.048 Uiso 1 1 calc R
C29 C 0.3697(2) 0.8038(3) -0.04875(18) 0.0331(10) Uani 1 1 d .
H29A H 0.4091 0.7725 -0.0383 0.050 Uiso 1 1 calc R
H29B H 0.3756 0.8494 -0.0754 0.050 Uiso 1 1 calc R
H29C H 0.3374 0.7634 -0.0656 0.050 Uiso 1 1 calc R
C30 C 0.28695(19) 0.8899(3) -0.01354(18) 0.0279(9) Uani 1 1 d .
C31 C 0.2448(2) 0.8851(3) -0.06152(19) 0.0313(10) Uani 1 1 d .
H31 H 0.2499 0.8529 -0.0936 0.038 Uiso 1 1 calc R
C32 C 0.1927(2) 0.9364(3) -0.0544(2) 0.0322(10) Uani 1 1 d .
H32 H 0.1564 0.9453 -0.0808 0.039 Uiso 1 1 calc R
C33 C 0.20406(19) 0.9714(3) -0.00196(19) 0.0283(9) Uani 1 1 d .
C34 C 0.16840(19) 1.0302(3) 0.02638(19) 0.0286(10) Uani 1 1 d .
H34 H 0.1291 1.0513 0.0089 0.034 Uiso 1 1 calc R
C35 C 0.15593(19) 1.1083(3) 0.10654(18) 0.0280(9) Uani 1 1 d .
C36 C 0.09038(19) 1.1100(3) 0.1016(2) 0.0328(10) Uani 1 1 d .
H36 H 0.0666 1.0745 0.0745 0.039 Uiso 1 1 calc R
C37 C 0.0596(2) 1.1617(3) 0.1348(2) 0.0360(11) Uani 1 1 d .
C38 C -0.0110(2) 1.1602(4) 0.1290(2) 0.0455(13) Uani 1 1 d .
H38A H -0.0277 1.1226 0.0981 0.068 Uiso 1 1 calc R
H38B H -0.0272 1.2191 0.1221 0.068 Uiso 1 1 calc R
H38C H -0.0237 1.1380 0.1632 0.068 Uiso 1 1 calc R
C39 C 0.0944(2) 1.2145(3) 0.1749(2) 0.0336(10) Uani 1 1 d .
C40 C 0.0635(2) 1.2698(4) 0.2140(2) 0.0464(13) Uani 1 1 d .
H40A H 0.0951 1.3050 0.2366 0.070 Uiso 1 1 calc R
H40B H 0.0426 1.2324 0.2379 0.070 Uiso 1 1 calc R
H40C H 0.0326 1.3079 0.1926 0.070 Uiso 1 1 calc R
C41 C 0.1594(2) 1.2137(3) 0.17977(19) 0.0320(10) Uani 1 1 d .
H41 H 0.1830 1.2500 0.2065 0.038 Uiso 1 1 calc R
C42 C 0.19058(18) 1.1613(3) 0.14664(18) 0.0279(9) Uani 1 1 d .
C43 C 0.1932(2) 0.9948(4) 0.2489(2) 0.0365(11) Uani 1 1 d .
H43 H 0.2125 1.0348 0.2756 0.044 Uiso 1 1 calc R
C44 C 0.1369(2) 0.9589(4) 0.2566(2) 0.0439(13) Uani 1 1 d .
H44 H 0.1183 0.9734 0.2882 0.053 Uiso 1 1 calc R
C45 C 0.1077(2) 0.9012(4) 0.2175(2) 0.0438(13) Uani 1 1 d .
H45 H 0.0690 0.8752 0.2218 0.053 Uiso 1 1 calc R
C46 C 0.1366(2) 0.8826(4) 0.1721(2) 0.0408(12) Uani 1 1 d .
H46 H 0.1174 0.8444 0.1442 0.049 Uiso 1 1 calc R
C47 C 0.1936(2) 0.9204(3) 0.1679(2) 0.0334(10) Uani 1 1 d .
H47 H 0.2134 0.9061 0.1370 0.040 Uiso 1 1 calc R
C48 C 0.2617(2) 1.2634(4) 0.3146(2) 0.0430(13) Uani 1 1 d .
H48A H 0.2663 1.2986 0.2821 0.064 Uiso 1 1 calc R
H48B H 0.2651 1.3007 0.3473 0.064 Uiso 1 1 calc R
H48C H 0.2208 1.2350 0.3090 0.064 Uiso 1 1 calc R
C49 C 0.3381(2) 1.1097(4) 0.3948(2) 0.0425(12) Uani 1 1 d .
H49A H 0.2984 1.0823 0.3994 0.064 Uiso 1 1 calc R
H49B H 0.3511 1.1490 0.4258 0.064 Uiso 1 1 calc R
H49C H 0.3700 1.0648 0.3939 0.064 Uiso 1 1 calc R
C50 C 0.4124(2) 1.3019(3) 0.28905(19) 0.0347(11) Uani 1 1 d .
H50 H 0.3757 1.3197 0.2655 0.042 Uiso 1 1 calc R
C51 C 0.4667(2) 1.3473(3) 0.2872(2) 0.0360(11) Uani 1 1 d .
H51 H 0.4674 1.3953 0.2630 0.043 Uiso 1 1 calc R
C52 C 0.5202(2) 1.3218(3) 0.3213(2) 0.0360(11) Uani 1 1 d .
H52 H 0.5583 1.3525 0.3215 0.043 Uiso 1 1 calc R
C53 C 0.5174(2) 1.2505(3) 0.3555(2) 0.0378(11) Uani 1 1 d .
H53 H 0.5537 1.2308 0.3788 0.045 Uiso 1 1 calc R
C54 C 0.4609(2) 1.2088(3) 0.3549(2) 0.0331(10) Uani 1 1 d .
H54 H 0.4589 1.1603 0.3786 0.040 Uiso 1 1 calc R
C55 C 0.1583(3) 0.7413(4) 0.0447(3) 0.0545(16) Uani 1 1 d .
H55 H 0.1976 0.7686 0.0448 0.065 Uiso 1 1 calc R
C56 C 0.1480(3) 0.6904(5) 0.0885(3) 0.0635(18) Uani 1 1 d .
H56 H 0.1802 0.6826 0.1189 0.076 Uiso 1 1 calc R
C57 C 0.0910(4) 0.6507(5) 0.0884(3) 0.074(2) Uani 1 1 d .
H57 H 0.0840 0.6155 0.1187 0.089 Uiso 1 1 calc R
C58 C 0.0443(3) 0.6618(5) 0.0444(4) 0.074(2) Uani 1 1 d .
H58 H 0.0049 0.6346 0.0443 0.089 Uiso 1 1 calc R
C59 C 0.0546(3) 0.7122(5) 0.0005(3) 0.069(2) Uani 1 1 d .
H59 H 0.0225 0.7194 -0.0301 0.083 Uiso 1 1 calc R
C60 C 0.1117(3) 0.7526(4) 0.0010(3) 0.0562(16) Uani 1 1 d .
H60 H 0.1186 0.7883 -0.0291 0.067 Uiso 1 1 calc R
C61 C 0.9343(3) 0.4939(5) 0.0949(3) 0.0604(17) Uani 1 1 d .
H61 H 0.9161 0.4652 0.0621 0.072 Uiso 1 1 calc R
C62 C 0.9113(3) 0.5724(5) 0.1095(3) 0.0664(19) Uani 1 1 d .
H62 H 0.8771 0.5984 0.0864 0.080 Uiso 1 1 calc R
C63 C 0.9374(4) 0.6132(5) 0.1572(3) 0.072(2) Uani 1 1 d .
H63 H 0.9211 0.6674 0.1669 0.087 Uiso 1 1 calc R
C64 C 0.9872(3) 0.5764(5) 0.1915(3) 0.0633(17) Uani 1 1 d .
H64 H 1.0054 0.6052 0.2243 0.076 Uiso 1 1 calc R
C65 C 1.0100(3) 0.4976(5) 0.1774(3) 0.0594(17) Uani 1 1 d .
H65 H 1.0434 0.4707 0.2009 0.071 Uiso 1 1 calc R
C66 C 0.9838(3) 0.4578(5) 0.1286(3) 0.0623(17) Uani 1 1 d .
H66 H 1.0006 0.4044 0.1183 0.075 Uiso 1 1 calc R
C67 C 0.2502(3) 0.4686(4) 0.1783(3) 0.0474(13) Uani 1 1 d .
H67 H 0.2521 0.4504 0.1415 0.057 Uiso 1 1 calc R
C68 C 0.3037(3) 0.4755(4) 0.2153(3) 0.0487(14) Uani 1 1 d .
H68 H 0.3427 0.4615 0.2040 0.058 Uiso 1 1 calc R
C69 C 0.3021(3) 0.5020(4) 0.2679(3) 0.0542(15) Uani 1 1 d .
H69 H 0.3398 0.5071 0.2931 0.065 Uiso 1 1 calc R
C70 C 0.2449(4) 0.5220(4) 0.2850(3) 0.069(2) Uani 1 1 d .
H70 H 0.2432 0.5407 0.3217 0.083 Uiso 1 1 calc R
C71 C 0.1903(3) 0.5137(5) 0.2467(3) 0.0598(17) Uani 1 1 d .
H71 H 0.1509 0.5260 0.2574 0.072 Uiso 1 1 calc R
C72 C 0.1940(3) 0.4879(4) 0.1941(3) 0.0546(15) Uani 1 1 d .
H72 H 0.1569 0.4833 0.1680 0.065 Uiso 1 1 calc R
C73 C 0.3578(3) 0.4045(4) 0.4175(2) 0.0432(13) Uani 1 1 d .
H73 H 0.3483 0.4294 0.3817 0.052 Uiso 1 1 calc R
C74 C 0.4172(2) 0.3762(4) 0.4362(2) 0.0403(12) Uani 1 1 d .
H74 H 0.4490 0.3819 0.4135 0.048 Uiso 1 1 calc R
C75 C 0.4308(2) 0.3393(4) 0.4881(2) 0.0433(13) Uani 1 1 d .
H75 H 0.4718 0.3189 0.5010 0.052 Uiso 1 1 calc R
C76 C 0.3845(2) 0.3321(4) 0.5214(2) 0.0450(13) Uani 1 1 d .
H76 H 0.3939 0.3075 0.5573 0.054 Uiso 1 1 calc R
C77 C 0.3251(2) 0.3607(4) 0.5025(2) 0.0431(13) Uani 1 1 d .
H77 H 0.2932 0.3557 0.5251 0.052 Uiso 1 1 calc R
C78 C 0.3117(2) 0.3969(4) 0.4504(2) 0.0424(12) Uani 1 1 d .
H78 H 0.2706 0.4166 0.4373 0.051 Uiso 1 1 calc R
C79 C 0.4680(3) 0.4271(5) 0.0154(3) 0.0691(19) Uani 1 1 d .
H79 H 0.4461 0.3775 0.0251 0.083 Uiso 1 1 calc R
C80 C 0.4469(3) 0.5102(6) 0.0245(3) 0.069(2) Uani 1 1 d .
H80 H 0.4110 0.5179 0.0419 0.083 Uiso 1 1 calc R
C81 C 0.4780(3) 0.5810(5) 0.0082(3) 0.068(2) Uani 1 1 d .
H81 H 0.4620 0.6373 0.0134 0.082 Uiso 1 1 calc R
C82 C 0.1914(3) 0.1988(4) 0.5282(2) 0.0471(13) Uani 1 1 d .
H82 H 0.1927 0.2603 0.5284 0.056 Uiso 1 1 calc R
C83 C 0.2392(3) 0.1517(4) 0.5102(2) 0.0482(14) Uani 1 1 d .
H83 H 0.2731 0.1809 0.4977 0.058 Uiso 1 1 calc R
C84 C 0.2371(3) 0.0618(4) 0.5106(2) 0.0516(15) Uani 1 1 d .
H84 H 0.2699 0.0292 0.4988 0.062 Uiso 1 1 calc R
C85 C 0.1875(3) 0.0199(4) 0.5282(2) 0.0544(15) Uani 1 1 d .
H85 H 0.1862 -0.0416 0.5284 0.065 Uiso 1 1 calc R
C86 C 0.1396(3) 0.0672(4) 0.5455(2) 0.0529(15) Uani 1 1 d .
H86 H 0.1051 0.0382 0.5572 0.064 Uiso 1 1 calc R
C87 C 0.1420(3) 0.1558(4) 0.5457(2) 0.0491(14) Uani 1 1 d .
H87 H 0.1094 0.1881 0.5581 0.059 Uiso 1 1 calc R
C88 C 0.1261(3) 0.1199(4) 0.8579(3) 0.0515(14) Uani 1 1 d .
H88 H 0.1598 0.1169 0.8372 0.062 Uiso 1 1 calc R
C89 C 0.0751(3) 0.0659(4) 0.8449(3) 0.0520(15) Uani 1 1 d .
H89 H 0.0741 0.0253 0.8156 0.062 Uiso 1 1 calc R
C90 C 0.0256(2) 0.0707(4) 0.8745(3) 0.0520(15) Uani 1 1 d .
H90 H -0.0093 0.0333 0.8657 0.062 Uiso 1 1 calc R
C91 C 0.0270(3) 0.1300(5) 0.9170(3) 0.0573(16) Uani 1 1 d .
H91 H -0.0071 0.1338 0.9372 0.069 Uiso 1 1 calc R
C92 C 0.0780(3) 0.1835(4) 0.9298(3) 0.0573(16) Uani 1 1 d .
H92 H 0.0788 0.2245 0.9589 0.069 Uiso 1 1 calc R
C93 C 0.1280(3) 0.1783(4) 0.9008(3) 0.0513(14) Uani 1 1 d .
H93 H 0.1634 0.2145 0.9104 0.062 Uiso 1 1 calc R
N7 N 0.25686(16) 1.1594(3) 0.15277(15) 0.0287(8) Uani 1 1 d .
N8 N 0.38714(16) 1.1684(3) 0.16948(15) 0.0288(8) Uani 1 1 d .
N1 N 0.44437(16) 1.0346(2) 0.23996(14) 0.0257(8) Uani 1 1 d .
N2 N 0.35931(15) 0.9213(3) 0.27466(15) 0.0270(8) Uani 1 1 d .
N3 N 0.30481(16) 0.7967(3) 0.20454(15) 0.0281(8) Uani 1 1 d .
N4 N 0.33046(16) 0.7941(3) 0.09669(15) 0.0262(8) Uani 1 1 d .
H100 H 0.331(2) 0.842(4) 0.109(2) 0.039 Uiso 1 1 d .
N5 N 0.26184(16) 0.9418(3) 0.02234(16) 0.0270(8) Uani 1 1 d .
H101 H 0.277(3) 0.956(3) 0.054(2) 0.040 Uiso 1 1 d .
N6 N 0.19046(16) 1.0540(3) 0.07585(16) 0.0289(8) Uani 1 1 d .
N9 N 0.22226(16) 0.9762(3) 0.20534(16) 0.0297(8) Uani 1 1 d .
N10 N 0.40857(16) 1.2339(3) 0.32235(15) 0.0292(8) Uani 1 1 d .
O2 O 0.32040(13) 1.1068(2) 0.26635(12) 0.0298(7) Uani 1 1 d .
O1 O 0.33610(13) 0.9753(2) 0.13723(13) 0.0294(7) Uani 1 1 d .
U1 U 0.332583(6) 1.041308(9) 0.200096(5) 0.02312(5) Uani 1 1 d .
Al1 Al 0.32777(6) 1.17533(10) 0.32534(6) 0.0300(3) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 '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
N7 C1 C2 122.1(4) . .
N7 C1 H1 119.0 . .
C2 C1 H1 119.0 . .
N8 C2 C3 110.6(4) . .
N8 C2 C1 119.7(4) . .
C3 C2 C1 129.7(4) . .
C4 C3 C2 106.1(4) . .
C4 C3 H3 127.0 . .
C2 C3 H3 127.0 . .
C3 C4 C5 107.3(4) . .
C3 C4 H4 126.3 . .
C5 C4 H4 126.3 . .
N8 C5 C4 110.2(4) . .
N8 C5 C6 121.6(4) . .
C4 C5 C6 128.2(4) . .
C5 C6 C9 111.6(3) . .
C5 C6 C7 109.7(4) . .
C9 C6 C7 109.5(4) . .
C5 C6 C8 109.5(4) . .
C9 C6 C8 108.0(4) . .
C7 C6 C8 108.4(3) . .
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 . .
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 . .
N1 C9 C10 110.2(4) . .
N1 C9 C6 121.1(4) . .
C10 C9 C6 128.6(4) . .
C11 C10 C9 107.4(4) . .
C11 C10 H10 126.3 . .
C9 C10 H10 126.3 . .
C10 C11 C12 106.0(4) . .
C10 C11 H11 127.0 . .
C12 C11 H11 127.0 . .
N1 C12 C11 110.5(4) . .
N1 C12 C13 119.3(4) . .
C11 C12 C13 130.2(4) . .
N2 C13 C12 120.5(4) . .
N2 C13 H13 119.7 . .
C12 C13 H13 119.7 . .
C21 C14 C15 119.3(4) . .
C21 C14 N2 118.4(4) . .
C15 C14 N2 122.0(4) . .
C16 C15 C14 121.7(4) . .
C16 C15 H15 119.2 . .
C14 C15 H15 119.2 . .
C15 C16 C19 118.8(4) . .
C15 C16 C17 120.1(4) . .
C19 C16 C17 121.0(4) . .
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 . .
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 . .
C20 C19 C16 119.5(4) . .
C20 C19 C18 118.9(4) . .
C16 C19 C18 121.3(4) . .
C19 C20 C21 121.5(4) . .
C19 C20 H20 119.2 . .
C21 C20 H20 119.2 . .
C14 C21 C20 119.0(4) . .
C14 C21 N3 117.7(4) . .
C20 C21 N3 123.0(4) . .
N3 C22 C23 119.8(4) . .
N3 C22 H22 120.1 . .
C23 C22 H22 120.1 . .
C24 C23 N4 107.0(4) . .
C24 C23 C22 132.5(5) . .
N4 C23 C22 120.5(4) . .
C23 C24 C25 108.1(4) . .
C23 C24 H24 126.0 . .
C25 C24 H24 126.0 . .
C26 C25 C24 107.6(4) . .
C26 C25 H25 126.2 . .
C24 C25 H25 126.2 . .
N4 C26 C25 106.9(4) . .
N4 C26 C27 121.9(4) . .
C25 C26 C27 131.0(4) . .
C26 C27 C30 107.8(3) . .
C26 C27 C29 109.7(4) . .
C30 C27 C29 108.9(4) . .
C26 C27 C28 111.4(4) . .
C30 C27 C28 110.7(4) . .
C29 C27 C28 108.4(3) . .
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 . .
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 . .
N5 C30 C31 107.7(4) . .
N5 C30 C27 121.5(4) . .
C31 C30 C27 130.7(4) . .
C30 C31 C32 107.7(4) . .
C30 C31 H31 126.1 . .
C32 C31 H31 126.1 . .
C33 C32 C31 107.5(4) . .
C33 C32 H32 126.3 . .
C31 C32 H32 126.3 . .
C32 C33 N5 107.2(4) . .
C32 C33 C34 131.5(4) . .
N5 C33 C34 121.3(4) . .
N6 C34 C33 119.0(4) . .
N6 C34 H34 120.5 . .
C33 C34 H34 120.5 . .
C42 C35 C36 118.4(4) . .
C42 C35 N6 116.6(4) . .
C36 C35 N6 124.9(4) . .
C37 C36 C35 122.0(4) . .
C37 C36 H36 119.0 . .
C35 C36 H36 119.0 . .
C36 C37 C39 119.4(4) . .
C36 C37 C38 120.4(5) . .
C39 C37 C38 120.2(4) . .
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 . .
C41 C39 C37 119.0(4) . .
C41 C39 C40 119.2(5) . .
C37 C39 C40 121.8(4) . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C42 C41 C39 121.8(4) . .
C42 C41 H41 119.1 . .
C39 C41 H41 119.1 . .
C41 C42 C35 119.4(4) . .
C41 C42 N7 121.5(4) . .
C35 C42 N7 119.1(4) . .
N9 C43 C44 123.4(5) . .
N9 C43 H43 118.3 . .
C44 C43 H43 118.3 . .
C43 C44 C45 118.9(5) . .
C43 C44 H44 120.5 . .
C45 C44 H44 120.5 . .
C46 C45 C44 118.3(5) . .
C46 C45 H45 120.9 . .
C44 C45 H45 120.9 . .
C45 C46 C47 119.2(5) . .
C45 C46 H46 120.4 . .
C47 C46 H46 120.4 . .
N9 C47 C46 123.2(5) . .
N9 C47 H47 118.4 . .
C46 C47 H47 118.4 . .
Al1 C48 H48A 109.5 . .
Al1 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
Al1 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
Al1 C49 H49A 109.5 . .
Al1 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
Al1 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
N10 C50 C51 123.3(4) . .
N10 C50 H50 118.3 . .
C51 C50 H50 118.3 . .
C50 C51 C52 118.7(5) . .
C50 C51 H51 120.7 . .
C52 C51 H51 120.7 . .
C51 C52 C53 118.8(4) . .
C51 C52 H52 120.6 . .
C53 C52 H52 120.6 . .
C54 C53 C52 118.8(4) . .
C54 C53 H53 120.6 . .
C52 C53 H53 120.6 . .
N10 C54 C53 122.7(5) . .
N10 C54 H54 118.7 . .
C53 C54 H54 118.7 . .
C60 C55 C56 119.8(6) . .
C60 C55 H55 120.1 . .
C56 C55 H55 120.1 . .
C55 C56 C57 120.2(7) . .
C55 C56 H56 119.9 . .
C57 C56 H56 119.9 . .
C58 C57 C56 120.0(7) . .
C58 C57 H57 120.0 . .
C56 C57 H57 120.0 . .
C59 C58 C57 119.9(6) . .
C59 C58 H58 120.1 . .
C57 C58 H58 120.1 . .
C58 C59 C60 119.9(7) . .
C58 C59 H59 120.0 . .
C60 C59 H59 120.0 . .
C55 C60 C59 120.2(6) . .
C55 C60 H60 119.9 . .
C59 C60 H60 119.9 . .
C66 C61 C62 118.9(7) . .
C66 C61 H61 120.5 . .
C62 C61 H61 120.5 . .
C63 C62 C61 120.3(7) . .
C63 C62 H62 119.9 . .
C61 C62 H62 119.9 . .
C62 C63 C64 120.8(7) . .
C62 C63 H63 119.6 . .
C64 C63 H63 119.6 . .
C65 C64 C63 119.1(7) . .
C65 C64 H64 120.4 . .
C63 C64 H64 120.4 . .
C64 C65 C66 119.4(7) . .
C64 C65 H65 120.3 . .
C66 C65 H65 120.3 . .
C61 C66 C65 121.4(7) . .
C61 C66 H66 119.3 . .
C65 C66 H66 119.3 . .
C68 C67 C72 120.0(6) . .
C68 C67 H67 120.0 . .
C72 C67 H67 120.0 . .
C69 C68 C67 121.0(6) . .
C69 C68 H68 119.5 . .
C67 C68 H68 119.5 . .
C68 C69 C70 120.0(6) . .
C68 C69 H69 120.0 . .
C70 C69 H69 120.0 . .
C69 C70 C71 118.4(6) . .
C69 C70 H70 120.8 . .
C71 C70 H70 120.8 . .
C72 C71 C70 119.9(6) . .
C72 C71 H71 120.1 . .
C70 C71 H71 120.1 . .
C71 C72 C67 120.8(6) . .
C71 C72 H72 119.6 . .
C67 C72 H72 119.6 . .
C74 C73 C78 120.2(5) . .
C74 C73 H73 119.9 . .
C78 C73 H73 119.9 . .
C73 C74 C75 119.8(5) . .
C73 C74 H74 120.1 . .
C75 C74 H74 120.1 . .
C74 C75 C76 120.0(5) . .
C74 C75 H75 120.0 . .
C76 C75 H75 120.0 . .
C77 C76 C75 119.9(5) . .
C77 C76 H76 120.1 . .
C75 C76 H76 120.1 . .
C76 C77 C78 119.9(5) . .
C76 C77 H77 120.0 . .
C78 C77 H77 120.0 . .
C73 C78 C77 120.2(5) . .
C73 C78 H78 119.9 . .
C77 C78 H78 119.9 . .
C81 C79 C80 117.9(8) 3_665 .
C81 C79 H79 121.0 3_665 .
C80 C79 H79 121.0 . .
C81 C80 C79 120.1(7) . .
C81 C80 H80 120.0 . .
C79 C80 H80 120.0 . .
C80 C81 C79 122.0(7) . 3_665
C80 C81 H81 119.0 . .
C79 C81 H81 119.0 3_665 .
C87 C82 C83 119.7(6) . .
C87 C82 H82 120.1 . .
C83 C82 H82 120.1 . .
C82 C83 C84 119.6(6) . .
C82 C83 H83 120.2 . .
C84 C83 H83 120.2 . .
C85 C84 C83 120.0(6) . .
C85 C84 H84 120.0 . .
C83 C84 H84 120.0 . .
C84 C85 C86 120.2(6) . .
C84 C85 H85 119.9 . .
C86 C85 H85 119.9 . .
C87 C86 C85 119.8(6) . .
C87 C86 H86 120.1 . .
C85 C86 H86 120.1 . .
C86 C87 C82 120.7(6) . .
C86 C87 H87 119.6 . .
C82 C87 H87 119.6 . .
C93 C88 C89 120.1(6) . .
C93 C88 H88 120.0 . .
C89 C88 H88 120.0 . .
C88 C89 C90 120.1(6) . .
C88 C89 H89 119.9 . .
C90 C89 H89 119.9 . .
C91 C90 C89 119.9(6) . .
C91 C90 H90 120.1 . .
C89 C90 H90 120.1 . .
C92 C91 C90 119.7(6) . .
C92 C91 H91 120.1 . .
C90 C91 H91 120.1 . .
C91 C92 C93 120.6(6) . .
C91 C92 H92 119.7 . .
C93 C92 H92 119.7 . .
C88 C93 C92 119.5(6) . .
C88 C93 H93 120.2 . .
C92 C93 H93 120.2 . .
C1 N7 C42 116.5(4) . .
C1 N7 U1 113.0(3) . .
C42 N7 U1 128.3(3) . .
C5 N8 C2 105.8(4) . .
C5 N8 U1 137.6(3) . .
C2 N8 U1 116.3(3) . .
C9 N1 C12 105.9(3) . .
C9 N1 U1 135.8(3) . .
C12 N1 U1 114.6(3) . .
C13 N2 C14 119.3(4) . .
C13 N2 U1 112.8(3) . .
C14 N2 U1 123.5(3) . .
C22 N3 C21 121.1(4) . .
C26 N4 C23 110.4(4) . .
C26 N4 H100 124(4) . .
C23 N4 H100 125(4) . .
C30 N5 C33 109.9(4) . .
C30 N5 H101 128(4) . .
C33 N5 H101 122(4) . .
C34 N6 C35 121.2(4) . .
C47 N9 C43 117.0(4) . .
C47 N9 U1 123.2(3) . .
C43 N9 U1 119.7(3) . .
C50 N10 C54 117.7(4) . .
C50 N10 Al1 121.0(3) . .
C54 N10 Al1 121.2(3) . .
Al1 O2 U1 166.20(18) . .
O1 U1 O2 174.33(12) . .
O1 U1 N8 95.95(13) . .
O2 U1 N8 88.34(13) . .
O1 U1 N1 98.36(12) . .
O2 U1 N1 86.54(12) . .
N8 U1 N1 70.60(12) . .
O1 U1 N7 96.67(12) . .
O2 U1 N7 81.59(12) . .
N8 U1 N7 66.80(11) . .
N1 U1 N7 135.95(12) . .
O1 U1 N2 99.12(13) . .
O2 U1 N2 80.23(12) . .
N8 U1 N2 135.49(11) . .
N1 U1 N2 65.91(11) . .
N7 U1 N2 150.30(11) . .
O1 U1 N9 88.90(12) . .
O2 U1 N9 85.46(12) . .
N8 U1 N9 143.59(12) . .
N1 U1 N9 144.37(12) . .
N7 U1 N9 76.80(11) . .
N2 U1 N9 78.52(11) . .
O2 Al1 C48 109.16(19) . .
O2 Al1 C49 112.4(2) . .
C48 Al1 C49 117.4(2) . .
O2 Al1 N10 102.36(15) . .
C48 Al1 N10 108.0(2) . .
C49 Al1 N10 106.29(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N7 1.295(6) .
C1 C2 1.415(6) .
C1 H1 0.9500 .
C2 N8 1.382(6) .
C2 C3 1.397(6) .
C3 C4 1.390(6) .
C3 H3 0.9500 .
C4 C5 1.396(7) .
C4 H4 0.9500 .
C5 N8 1.368(5) .
C5 C6 1.509(6) .
C6 C9 1.512(6) .
C6 C7 1.540(6) .
C6 C8 1.545(6) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 N1 1.363(5) .
C9 C10 1.407(6) .
C10 C11 1.396(7) .
C10 H10 0.9500 .
C11 C12 1.399(6) .
C11 H11 0.9500 .
C12 N1 1.397(6) .
C12 C13 1.418(6) .
C13 N2 1.301(6) .
C13 H13 0.9500 .
C14 C21 1.396(6) .
C14 C15 1.400(6) .
C14 N2 1.416(5) .
C15 C16 1.393(6) .
C15 H15 0.9500 .
C16 C19 1.400(7) .
C16 C17 1.509(6) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C19 1.510(6) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.394(6) .
C20 C21 1.399(6) .
C20 H20 0.9500 .
C21 N3 1.409(5) .
C22 N3 1.275(6) .
C22 C23 1.443(6) .
C22 H22 0.9500 .
C23 C24 1.368(6) .
C23 N4 1.379(6) .
C24 C25 1.413(7) .
C24 H24 0.9500 .
C25 C26 1.384(7) .
C25 H25 0.9500 .
C26 N4 1.367(5) .
C26 C27 1.510(6) .
C27 C30 1.517(6) .
C27 C29 1.538(6) .
C27 C28 1.541(6) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 N5 1.361(6) .
C30 C31 1.377(6) .
C31 C32 1.411(6) .
C31 H31 0.9500 .
C32 C33 1.379(6) .
C32 H32 0.9500 .
C33 N5 1.380(5) .
C33 C34 1.436(6) .
C34 N6 1.287(6) .
C34 H34 0.9500 .
C35 C42 1.405(6) .
C35 C36 1.406(6) .
C35 N6 1.411(5) .
C36 C37 1.380(7) .
C36 H36 0.9500 .
C37 C39 1.404(7) .
C37 C38 1.514(6) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 C41 1.393(6) .
C39 C40 1.512(7) .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 C42 1.390(6) .
C41 H41 0.9500 .
C42 N7 1.421(5) .
C43 N9 1.346(6) .
C43 C44 1.379(7) .
C43 H43 0.9500 .
C44 C45 1.388(8) .
C44 H44 0.9500 .
C45 C46 1.383(7) .
C45 H45 0.9500 .
C46 C47 1.383(6) .
C46 H46 0.9500 .
C47 N9 1.340(6) .
C47 H47 0.9500 .
C48 Al1 1.962(5) .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 Al1 1.964(5) .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 N10 1.339(6) .
C50 C51 1.376(6) .
C50 H50 0.9500 .
C51 C52 1.380(7) .
C51 H51 0.9500 .
C52 C53 1.389(7) .
C52 H52 0.9500 .
C53 C54 1.381(6) .
C53 H53 0.9500 .
C54 N10 1.341(6) .
C54 H54 0.9500 .
C55 C60 1.367(9) .
C55 C56 1.374(9) .
C55 H55 0.9500 .
C56 C57 1.376(10) .
C56 H56 0.9500 .
C57 C58 1.374(11) .
C57 H57 0.9500 .
C58 C59 1.370(10) .
C58 H58 0.9500 .
C59 C60 1.384(8) .
C59 H59 0.9500 .
C60 H60 0.9500 .
C61 C66 1.369(9) .
C61 C62 1.378(10) .
C61 H61 0.9500 .
C62 C63 1.373(10) .
C62 H62 0.9500 .
C63 C64 1.386(10) .
C63 H63 0.9500 .
C64 C65 1.375(10) .
C64 H64 0.9500 .
C65 C66 1.388(9) .
C65 H65 0.9500 .
C66 H66 0.9500 .
C67 C68 1.363(8) .
C67 C72 1.365(8) .
C67 H67 0.9500 .
C68 C69 1.357(9) .
C68 H68 0.9500 .
C69 C70 1.399(10) .
C69 H69 0.9500 .
C70 C71 1.399(10) .
C70 H70 0.9500 .
C71 C72 1.362(9) .
C71 H71 0.9500 .
C72 H72 0.9500 .
C73 C74 1.371(7) .
C73 C78 1.379(7) .
C73 H73 0.9500 .
C74 C75 1.385(7) .
C74 H74 0.9500 .
C75 C76 1.388(7) .
C75 H75 0.9500 .
C76 C77 1.373(7) .
C76 H76 0.9500 .
C77 C78 1.381(8) .
C77 H77 0.9500 .
C78 H78 0.9500 .
C79 C81 1.384(10) 3_665
C79 C80 1.389(10) .
C79 H79 0.9500 .
C80 C81 1.373(11) .
C80 H80 0.9500 .
C81 C79 1.384(10) 3_665
C81 H81 0.9500 .
C82 C87 1.381(8) .
C82 C83 1.387(8) .
C82 H82 0.9500 .
C83 C84 1.389(9) .
C83 H83 0.9500 .
C84 C85 1.375(9) .
C84 H84 0.9500 .
C85 C86 1.387(9) .
C85 H85 0.9500 .
C86 C87 1.368(9) .
C86 H86 0.9500 .
C87 H87 0.9500 .
C88 C93 1.380(9) .
C88 C89 1.381(8) .
C88 H88 0.9500 .
C89 C90 1.383(8) .
C89 H89 0.9500 .
C90 C91 1.382(9) .
C90 H90 0.9500 .
C91 C92 1.377(8) .
C91 H91 0.9500 .
C92 C93 1.383(8) .
C92 H92 0.9500 .
C93 H93 0.9500 .
N7 U1 2.604(4) .
N8 U1 2.463(4) .
N1 U1 2.473(3) .
N2 U1 2.604(4) .
N4 H100 0.79(6) .
N5 H101 0.82(6) .
N9 U1 2.612(4) .
N10 Al1 1.980(4) .
O2 Al1 1.777(3) .
O2 U1 1.962(3) .
O1 U1 1.856(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
N7 C1 C2 N8 -4.7(7) . .
N7 C1 C2 C3 172.6(5) . .
N8 C2 C3 C4 0.4(5) . .
C1 C2 C3 C4 -177.1(5) . .
C2 C3 C4 C5 -0.4(5) . .
C3 C4 C5 N8 0.2(5) . .
C3 C4 C5 C6 177.6(4) . .
N8 C5 C6 C9 -46.8(6) . .
C4 C5 C6 C9 136.1(5) . .
N8 C5 C6 C7 -168.3(4) . .
C4 C5 C6 C7 14.5(6) . .
N8 C5 C6 C8 72.8(5) . .
C4 C5 C6 C8 -104.3(5) . .
C5 C6 C9 N1 54.9(6) . .
C7 C6 C9 N1 176.6(4) . .
C8 C6 C9 N1 -65.4(5) . .
C5 C6 C9 C10 -128.3(5) . .
C7 C6 C9 C10 -6.7(6) . .
C8 C6 C9 C10 111.3(5) . .
N1 C9 C10 C11 0.0(5) . .
C6 C9 C10 C11 -177.0(4) . .
C9 C10 C11 C12 0.4(5) . .
C10 C11 C12 N1 -0.6(5) . .
C10 C11 C12 C13 177.8(5) . .
N1 C12 C13 N2 1.2(7) . .
C11 C12 C13 N2 -177.1(5) . .
C21 C14 C15 C16 -5.0(7) . .
N2 C14 C15 C16 168.9(4) . .
C14 C15 C16 C19 2.8(7) . .
C14 C15 C16 C17 -174.3(4) . .
C15 C16 C19 C20 1.5(7) . .
C17 C16 C19 C20 178.5(4) . .
C15 C16 C19 C18 -173.1(4) . .
C17 C16 C19 C18 3.9(7) . .
C16 C19 C20 C21 -3.6(7) . .
C18 C19 C20 C21 171.2(4) . .
C15 C14 C21 C20 2.9(6) . .
N2 C14 C21 C20 -171.2(4) . .
C15 C14 C21 N3 176.2(4) . .
N2 C14 C21 N3 2.0(6) . .
C19 C20 C21 C14 1.3(7) . .
C19 C20 C21 N3 -171.5(4) . .
N3 C22 C23 C24 -178.9(4) . .
N3 C22 C23 N4 -0.9(6) . .
N4 C23 C24 C25 -0.6(5) . .
C22 C23 C24 C25 177.6(4) . .
C23 C24 C25 C26 0.5(5) . .
C24 C25 C26 N4 -0.2(5) . .
C24 C25 C26 C27 -175.8(4) . .
N4 C26 C27 C30 -70.8(5) . .
C25 C26 C27 C30 104.3(5) . .
N4 C26 C27 C29 170.8(4) . .
C25 C26 C27 C29 -14.1(6) . .
N4 C26 C27 C28 50.8(5) . .
C25 C26 C27 C28 -134.2(5) . .
C26 C27 C30 N5 70.3(5) . .
C29 C27 C30 N5 -170.8(4) . .
C28 C27 C30 N5 -51.7(5) . .
C26 C27 C30 C31 -105.8(5) . .
C29 C27 C30 C31 13.1(7) . .
C28 C27 C30 C31 132.2(5) . .
N5 C30 C31 C32 0.4(5) . .
C27 C30 C31 C32 176.9(5) . .
C30 C31 C32 C33 -0.2(6) . .
C31 C32 C33 N5 -0.1(5) . .
C31 C32 C33 C34 177.6(5) . .
C32 C33 C34 N6 -179.0(5) . .
N5 C33 C34 N6 -1.6(7) . .
C42 C35 C36 C37 -0.1(7) . .
N6 C35 C36 C37 176.7(5) . .
C35 C36 C37 C39 0.1(8) . .
C35 C36 C37 C38 -178.7(5) . .
C36 C37 C39 C41 0.4(7) . .
C38 C37 C39 C41 179.2(5) . .
C36 C37 C39 C40 -177.6(5) . .
C38 C37 C39 C40 1.2(8) . .
C37 C39 C41 C42 -0.9(7) . .
C40 C39 C41 C42 177.2(5) . .
C39 C41 C42 C35 0.8(7) . .
C39 C41 C42 N7 -178.5(4) . .
C36 C35 C42 C41 -0.3(7) . .
N6 C35 C42 C41 -177.4(4) . .
C36 C35 C42 N7 179.0(4) . .
N6 C35 C42 N7 1.9(6) . .
N9 C43 C44 C45 -0.8(8) . .
C43 C44 C45 C46 -0.3(8) . .
C44 C45 C46 C47 1.3(8) . .
C45 C46 C47 N9 -1.4(8) . .
N10 C50 C51 C52 0.0(8) . .
C50 C51 C52 C53 1.1(7) . .
C51 C52 C53 C54 -1.3(7) . .
C52 C53 C54 N10 0.6(8) . .
C60 C55 C56 C57 0.2(10) . .
C55 C56 C57 C58 0.0(11) . .
C56 C57 C58 C59 0.3(12) . .
C57 C58 C59 C60 -0.8(12) . .
C56 C55 C60 C59 -0.7(10) . .
C58 C59 C60 C55 1.0(11) . .
C66 C61 C62 C63 -0.5(11) . .
C61 C62 C63 C64 0.0(11) . .
C62 C63 C64 C65 -0.6(11) . .
C63 C64 C65 C66 1.7(10) . .
C62 C61 C66 C65 1.6(10) . .
C64 C65 C66 C61 -2.2(10) . .
C72 C67 C68 C69 -0.5(9) . .
C67 C68 C69 C70 0.6(10) . .
C68 C69 C70 C71 0.1(10) . .
C69 C70 C71 C72 -0.9(11) . .
C70 C71 C72 C67 1.1(11) . .
C68 C67 C72 C71 -0.4(10) . .
C78 C73 C74 C75 0.5(9) . .
C73 C74 C75 C76 -0.9(9) . .
C74 C75 C76 C77 0.8(9) . .
C75 C76 C77 C78 -0.3(9) . .
C74 C73 C78 C77 0.0(9) . .
C76 C77 C78 C73 -0.1(9) . .
C81 C79 C80 C81 2.4(11) 3_665 .
C79 C80 C81 C79 -2.5(12) . 3_665
C87 C82 C83 C84 -0.7(9) . .
C82 C83 C84 C85 0.8(9) . .
C83 C84 C85 C86 0.0(9) . .
C84 C85 C86 C87 -0.8(9) . .
C85 C86 C87 C82 0.8(9) . .
C83 C82 C87 C86 -0.1(9) . .
C93 C88 C89 C90 0.7(9) . .
C88 C89 C90 C91 0.3(9) . .
C89 C90 C91 C92 -0.5(9) . .
C90 C91 C92 C93 -0.3(10) . .
C89 C88 C93 C92 -1.5(9) . .
C91 C92 C93 C88 1.3(9) . .
C2 C1 N7 C42 178.8(4) . .
C2 C1 N7 U1 14.0(5) . .
C41 C42 N7 C1 -58.9(6) . .
C35 C42 N7 C1 121.8(5) . .
C41 C42 N7 U1 103.1(5) . .
C35 C42 N7 U1 -76.2(5) . .
C4 C5 N8 C2 0.0(5) . .
C6 C5 N8 C2 -177.6(4) . .
C4 C5 N8 U1 -172.3(3) . .
C6 C5 N8 U1 10.1(7) . .
C3 C2 N8 C5 -0.2(5) . .
C1 C2 N8 C5 177.5(4) . .
C3 C2 N8 U1 174.0(3) . .
C1 C2 N8 U1 -8.3(5) . .
C10 C9 N1 C12 -0.3(5) . .
C6 C9 N1 C12 176.9(4) . .
C10 C9 N1 U1 155.9(3) . .
C6 C9 N1 U1 -26.8(6) . .
C11 C12 N1 C9 0.6(5) . .
C13 C12 N1 C9 -178.0(4) . .
C11 C12 N1 U1 -161.4(3) . .
C13 C12 N1 U1 20.0(5) . .
C12 C13 N2 C14 -177.4(4) . .
C12 C13 N2 U1 -20.3(5) . .
C21 C14 N2 C13 -134.9(4) . .
C15 C14 N2 C13 51.1(6) . .
C21 C14 N2 U1 70.5(5) . .
C15 C14 N2 U1 -103.4(4) . .
C23 C22 N3 C21 173.1(4) . .
C14 C21 N3 C22 146.4(4) . .
C20 C21 N3 C22 -40.6(6) . .
C25 C26 N4 C23 -0.1(5) . .
C27 C26 N4 C23 176.0(4) . .
C24 C23 N4 C26 0.5(5) . .
C22 C23 N4 C26 -178.0(4) . .
C31 C30 N5 C33 -0.5(5) . .
C27 C30 N5 C33 -177.3(4) . .
C32 C33 N5 C30 0.3(5) . .
C34 C33 N5 C30 -177.6(4) . .
C33 C34 N6 C35 -176.8(4) . .
C42 C35 N6 C34 -152.1(4) . .
C36 C35 N6 C34 31.0(7) . .
C46 C47 N9 C43 0.4(7) . .
C46 C47 N9 U1 176.7(4) . .
C44 C43 N9 C47 0.8(7) . .
C44 C43 N9 U1 -175.7(4) . .
C51 C50 N10 C54 -0.8(7) . .
C51 C50 N10 Al1 177.0(4) . .
C53 C54 N10 C50 0.5(7) . .
C53 C54 N10 Al1 -177.3(4) . .
Al1 O2 U1 O1 -177.6(10) . .
Al1 O2 U1 N8 -38.3(8) . .
Al1 O2 U1 N1 32.4(8) . .
Al1 O2 U1 N7 -105.1(8) . .
Al1 O2 U1 N2 98.5(8) . .
Al1 O2 U1 N9 177.6(9) . .
C5 N8 U1 O1 -83.2(4) . .
C2 N8 U1 O1 105.0(3) . .
C5 N8 U1 O2 100.5(4) . .
C2 N8 U1 O2 -71.3(3) . .
C5 N8 U1 N1 13.5(4) . .
C2 N8 U1 N1 -158.2(3) . .
C5 N8 U1 N7 -178.0(5) . .
C2 N8 U1 N7 10.3(3) . .
C5 N8 U1 N2 26.2(5) . .
C2 N8 U1 N2 -145.5(3) . .
C5 N8 U1 N9 -179.5(4) . .
C2 N8 U1 N9 8.8(4) . .
C9 N1 U1 O1 88.5(4) . .
C12 N1 U1 O1 -116.7(3) . .
C9 N1 U1 O2 -94.3(4) . .
C12 N1 U1 O2 60.4(3) . .
C9 N1 U1 N8 -4.9(4) . .
C12 N1 U1 N8 149.9(3) . .
C9 N1 U1 N7 -20.2(5) . .
C12 N1 U1 N7 134.6(3) . .
C9 N1 U1 N2 -175.2(4) . .
C12 N1 U1 N2 -20.4(3) . .
C9 N1 U1 N9 -171.6(4) . .
C12 N1 U1 N9 -16.8(4) . .
C1 N7 U1 O1 -106.1(3) . .
C42 N7 U1 O1 91.3(4) . .
C1 N7 U1 O2 79.3(3) . .
C42 N7 U1 O2 -83.3(4) . .
C1 N7 U1 N8 -12.5(3) . .
C42 N7 U1 N8 -175.1(4) . .
C1 N7 U1 N1 3.2(4) . .
C42 N7 U1 N1 -159.3(3) . .
C1 N7 U1 N2 132.1(3) . .
C42 N7 U1 N2 -30.5(5) . .
C1 N7 U1 N9 166.6(3) . .
C42 N7 U1 N9 4.0(3) . .
C13 N2 U1 O1 116.4(3) . .
C14 N2 U1 O1 -87.6(3) . .
C13 N2 U1 O2 -69.3(3) . .
C14 N2 U1 O2 86.7(3) . .
C13 N2 U1 N8 8.2(4) . .
C14 N2 U1 N8 164.2(3) . .
C13 N2 U1 N1 21.3(3) . .
C14 N2 U1 N1 177.3(4) . .
C13 N2 U1 N7 -122.3(3) . .
C14 N2 U1 N7 33.7(5) . .
C13 N2 U1 N9 -156.6(3) . .
C14 N2 U1 N9 -0.6(3) . .
C47 N9 U1 O1 -1.9(4) . .
C43 N9 U1 O1 174.4(4) . .
C47 N9 U1 O2 177.6(4) . .
C43 N9 U1 O2 -6.1(3) . .
C47 N9 U1 N8 96.6(4) . .
C43 N9 U1 N8 -87.1(4) . .
C47 N9 U1 N1 -104.8(4) . .
C43 N9 U1 N1 71.5(4) . .
C47 N9 U1 N7 95.2(4) . .
C43 N9 U1 N7 -88.5(4) . .
C47 N9 U1 N2 -101.4(4) . .
C43 N9 U1 N2 74.8(3) . .
U1 O2 Al1 C48 120.1(8) . .
U1 O2 Al1 C49 -107.8(8) . .
U1 O2 Al1 N10 5.8(9) . .
C50 N10 Al1 O2 80.9(4) . .
C54 N10 Al1 O2 -101.4(4) . .
C50 N10 Al1 C48 -34.2(4) . .
C54 N10 Al1 C48 143.4(4) . .
C50 N10 Al1 C49 -161.0(4) . .
C54 N10 Al1 C49 16.7(4) . .
