# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_po2015_gaussian
_database_code_depnum_ccdc_archive 'CCDC 1046279'
_audit_update_record             
;
2015-01-29 deposited with the CCDC.
2015-02-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C93 H97 Al N10 O2 U'
_chemical_formula_weight         1651.82

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'

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'

_cell_length_a                   21.6483(2)
_cell_length_b                   15.4318(2)
_cell_length_c                   24.4807(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.5940(10)
_cell_angle_gamma                90.00
_cell_volume                     8086.50(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    31354
_cell_measurement_theta_min      3.3937
_cell_measurement_theta_max      76.1760

_exptl_crystal_description       Plate
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.1794
_exptl_crystal_size_mid          0.0864
_exptl_crystal_size_min          0.0167
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3384
_exptl_absorpt_coefficient_mu    6.182
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.481
_exptl_absorpt_correction_T_max  0.895
_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_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3147
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            96487
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.40
_diffrn_reflns_theta_max         76.37
_reflns_number_total             16582
_reflns_number_gt                13507
_reflns_threshold_expression     >2σ(I)

_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_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_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_structure_solution    SHELXS-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0510P)²+8.8560P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16582
_refine_ls_number_parameters     980
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.1025
_refine_ls_wR_factor_gt          0.0942
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 0.2845(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 . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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_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
_geom_angle_publ_flag
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_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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
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) . . . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        76.37
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         2.175
_refine_diff_density_min         -2.917
_refine_diff_density_rms         0.111
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_po3002_refinalized
_database_code_depnum_ccdc_archive 'CCDC 1046280'
_audit_update_record             
;
2015-01-29 deposited with the CCDC.
2015-02-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74 H88 Al N9 O3 U'
_chemical_formula_weight         1416.54

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'

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'

_cell_length_a                   12.5004(2)
_cell_length_b                   40.0423(6)
_cell_length_c                   14.2199(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.173(2)
_cell_angle_gamma                90.00
_cell_volume                     6869.57(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    33779
_cell_measurement_theta_min      3.0460
_cell_measurement_theta_max      30.3090

_exptl_crystal_description       block
_exptl_crystal_colour            'dark orange'
_exptl_crystal_size_max          0.3000
_exptl_crystal_size_mid          0.1187
_exptl_crystal_size_min          0.0895
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2896
_exptl_absorpt_coefficient_mu    2.429
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.648
_exptl_absorpt_correction_T_max  0.826

_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
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3147
_diffrn_reflns_number            140222
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0788
_diffrn_reflns_av_sigmaI/netI    0.1070
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.8074
_diffrn_reflns_theta_max         28.2810
_reflns_number_total             17029
_reflns_number_gt                14619
_reflns_threshold_expression     >2σ(I)

_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_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_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  MERCURY

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0462P)²+36.5530P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         17029
_refine_ls_number_parameters     812
_refine_ls_number_restraints     87
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1092
_refine_ls_wR_factor_gt          0.1029
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_restrained_S_all      0.958
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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_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
_geom_angle_publ_flag
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_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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
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) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.957
_refine_diff_density_min         -2.218
_refine_diff_density_rms         0.118


_vrf_PLAT222_po3002_refinalized  
;
PROBLEM: Large Non-Solvent H 
Uiso(max)/Uiso(min) .. 10.0 Ratio
RESPONSE: The disorder of the iso-butyl group 
regarding atoms C44 C45 C46 was refined over 
two positions with a ratio of 0.793:0.208
with isotropic similarity restraints which 
resulted in non-positive definite anisotropic 
displacement parameters. Therefore no further 
modelling was undertaken, hence the alert.
;

_vrf_PLAT411_po3002_refinalized  
;
PROBLEM: Short Inter H...H Contact H72 
.. H58D .. 1.51 Ang.
RESPONSE: The THF ligand was refined 
over two positions with a ratio of 
0.689:0.311(12) with equivalent 
distance and isotropic similarity 
restraints used on the carbon atoms. 
The minor component comes into close 
contact with the benzene solvent, although this was not modelled as 
disordered, hence the Alert.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p12124
_database_code_depnum_ccdc_archive 'CCDC 1046281'
_audit_update_record             
;
2015-01-29 deposited with the CCDC.
2015-02-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C94 H94 Li2 N18 O4 U2, 5(C6 H6)'
_chemical_formula_sum            'C124 H124 Li2 N18 O4 U2'
_chemical_formula_weight         2420.35

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'
Li Li -0.0003 0.0001 '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'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.963(5)
_cell_length_b                   14.243(5)
_cell_length_c                   17.926(5)
_cell_angle_alpha                99.705(5)
_cell_angle_beta                 90.311(5)
_cell_angle_gamma                114.231(5)
_cell_volume                     2736.0(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    21388
_cell_measurement_theta_min      2.9210
_cell_measurement_theta_max      29.9483

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.3746
_exptl_crystal_size_mid          0.1856
_exptl_crystal_size_min          0.1567
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1216
_exptl_absorpt_coefficient_mu    3.019
_exptl_absorpt_correction_T_min  0.85081
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
The crystal was twinned with a major and minor component (0.66:0.34).
The reflections were separated and integrated separately and the structure refined using a hklf 4 file.
;

_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1042
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21299
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0716
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.93
_diffrn_reflns_theta_max         27.50
_reflns_number_total             21299
_reflns_number_gt                16404
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_solution    SIR-92
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0510P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         21299
_refine_ls_number_parameters     661
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.0961
_refine_ls_wR_factor_gt          0.0903
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.7677(4) 0.3989(3) 0.5098(2) 0.0251(9) Uani 1 1 d . . .
H1 H 0.7951 0.3471 0.4885 0.030 Uiso 1 1 calc R . .
C2 C 0.8185(4) 0.4969(3) 0.4876(2) 0.0259(9) Uani 1 1 d . . .
C3 C 0.9143(4) 0.5312(4) 0.4422(2) 0.0336(11) Uani 1 1 d . . .
H3 H 0.9530 0.4908 0.4154 0.040 Uiso 1 1 calc R . .
C4 C 0.9428(4) 0.6357(4) 0.4433(2) 0.0343(11) Uani 1 1 d . . .
H4 H 1.0055 0.6814 0.4176 0.041 Uiso 1 1 calc R . .
C5 C 0.8617(4) 0.6614(3) 0.4896(2) 0.0272(10) Uani 1 1 d . . .
C6 C 0.8768(4) 0.7727(3) 0.5170(2) 0.0292(10) Uani 1 1 d . . .
C7 C 0.9295(5) 0.8384(4) 0.4549(3) 0.0456(14) Uani 1 1 d . . .
H7A H 0.9375 0.9100 0.4724 0.068 Uiso 1 1 calc R . .
H7B H 0.8740 0.8068 0.4084 0.068 Uiso 1 1 calc R . .
H7C H 1.0106 0.8401 0.4444 0.068 Uiso 1 1 calc R . .
C8 C 0.7597(4) 0.7817(3) 0.5412(3) 0.0363(12) Uani 1 1 d . . .
H8A H 0.7302 0.7444 0.5833 0.054 Uiso 1 1 calc R . .
H8B H 0.6968 0.7507 0.4982 0.054 Uiso 1 1 calc R . .
H8C H 0.7765 0.8557 0.5576 0.054 Uiso 1 1 calc R . .
C9 C 0.9703(4) 0.8149(3) 0.5858(2) 0.0287(10) Uani 1 1 d . . .
C10 C 1.0805(4) 0.9027(4) 0.6032(2) 0.0364(12) Uani 1 1 d . . .
H10 H 1.1179 0.9534 0.5722 0.044 Uiso 1 1 calc R . .
C11 C 1.1262(4) 0.9024(4) 0.6753(3) 0.0377(12) Uani 1 1 d . . .
H11 H 1.2011 0.9533 0.7020 0.045 Uiso 1 1 calc R . .
C12 C 1.0442(4) 0.8162(3) 0.7007(2) 0.0302(10) Uani 1 1 d . . .
C13 C 1.0477(4) 0.7853(3) 0.7718(2) 0.0295(10) Uani 1 1 d . . .
H13 H 1.1178 0.8260 0.8066 0.035 Uiso 1 1 calc R . .
C14 C 0.9747(4) 0.6867(3) 0.8663(2) 0.0276(10) Uani 1 1 d . . .
C15 C 1.0790(4) 0.6885(3) 0.8994(2) 0.0322(10) Uani 1 1 d . . .
H15 H 1.1511 0.7066 0.8727 0.039 Uiso 1 1 calc R . .
C16 C 1.0821(4) 0.6646(4) 0.9714(3) 0.0363(11) Uani 1 1 d . . .
C17 C 1.2001(5) 0.6677(4) 1.0052(3) 0.0507(14) Uani 1 1 d . . .
H17A H 1.2335 0.7254 1.0490 0.076 Uiso 1 1 calc R . .
H17B H 1.2601 0.6784 0.9670 0.076 Uiso 1 1 calc R . .
H17C H 1.1831 0.6012 1.0216 0.076 Uiso 1 1 calc R . .
C18 C 0.9773(4) 0.6378(3) 1.0102(2) 0.0342(12) Uani 1 1 d . . .
C19 C 0.9746(5) 0.6077(4) 1.0876(3) 0.0466(14) Uani 1 1 d . . .
H19A H 0.9981 0.5489 1.0843 0.070 Uiso 1 1 calc R . .
H19B H 0.8914 0.5871 1.1045 0.070 Uiso 1 1 calc R . .
H19C H 1.0326 0.6678 1.1242 0.070 Uiso 1 1 calc R . .
C20 C 0.8720(4) 0.6377(3) 0.9772(2) 0.0319(10) Uani 1 1 d . . .
H20 H 0.8001 0.6202 1.0041 0.038 Uiso 1 1 calc R . .
C21 C 0.8699(4) 0.6625(3) 0.9060(2) 0.0282(10) Uani 1 1 d . . .
C22 C 0.7095(4) 0.7139(3) 0.9058(2) 0.0318(10) Uani 1 1 d . . .
H22 H 0.7384 0.7455 0.9573 0.038 Uiso 1 1 calc R . .
C23 C 0.6071(4) 0.7265(3) 0.8750(2) 0.0298(10) Uani 1 1 d . . .
C24 C 0.5436(4) 0.7810(4) 0.9075(3) 0.0378(12) Uani 1 1 d . . .
H24 H 0.5589 0.8200 0.9578 0.045 Uiso 1 1 calc R . .
C25 C 0.4519(4) 0.7691(3) 0.8533(3) 0.0352(11) Uani 1 1 d . . .
H25 H 0.3936 0.7986 0.8604 0.042 Uiso 1 1 calc R . .
C26 C 0.4609(4) 0.7070(3) 0.7879(2) 0.0243(9) Uani 1 1 d . . .
C27 C 0.3877(4) 0.6646(3) 0.7120(2) 0.0245(9) Uani 1 1 d . . .
C28 C 0.2818(4) 0.6986(3) 0.7119(3) 0.0368(11) Uani 1 1 d . . .
H28A H 0.2267 0.6697 0.7505 0.055 Uiso 1 1 calc R . .
H28B H 0.2360 0.6726 0.6618 0.055 Uiso 1 1 calc R . .
H28C H 0.3150 0.7753 0.7234 0.055 Uiso 1 1 calc R . .
C29 C 0.4719(4) 0.7108(3) 0.6511(2) 0.0304(10) Uani 1 1 d . . .
H29A H 0.5003 0.7872 0.6612 0.046 Uiso 1 1 calc R . .
H29B H 0.4263 0.6815 0.6010 0.046 Uiso 1 1 calc R . .
H29C H 0.5429 0.6933 0.6522 0.046 Uiso 1 1 calc R . .
C30 C 0.3402(4) 0.5462(3) 0.7020(2) 0.0230(9) Uani 1 1 d . . .
C31 C 0.2426(4) 0.4845(3) 0.7399(2) 0.0304(10) Uani 1 1 d . . .
H31 H 0.1868 0.5060 0.7673 0.037 Uiso 1 1 calc R . .
C32 C 0.2432(4) 0.3867(3) 0.7297(2) 0.0301(10) Uani 1 1 d . . .
H32 H 0.1874 0.3274 0.7481 0.036 Uiso 1 1 calc R . .
C33 C 0.3417(4) 0.3919(3) 0.6870(2) 0.0228(9) Uani 1 1 d . . .
C34 C 0.3878(4) 0.3156(3) 0.6696(2) 0.0225(9) Uani 1 1 d . . .
H34 H 0.3434 0.2491 0.6830 0.027 Uiso 1 1 calc R . .
C35 C 0.5291(4) 0.2508(3) 0.6180(2) 0.0208(9) Uani 1 1 d . . .
C36 C 0.4758(4) 0.1531(3) 0.6390(2) 0.0285(10) Uani 1 1 d . . .
H36 H 0.4048 0.1368 0.6667 0.034 Uiso 1 1 calc R . .
C37 C 0.5224(4) 0.0794(3) 0.6211(3) 0.0335(11) Uani 1 1 d . . .
C38 C 0.4636(5) -0.0245(4) 0.6463(3) 0.0578(16) Uani 1 1 d . . .
H38A H 0.5217 -0.0307 0.6818 0.087 Uiso 1 1 calc R . .
H38B H 0.4412 -0.0813 0.6020 0.087 Uiso 1 1 calc R . .
H38C H 0.3895 -0.0292 0.6715 0.087 Uiso 1 1 calc R . .
C39 C 0.6266(4) 0.1018(3) 0.5798(2) 0.0309(11) Uani 1 1 d . . .
C40 C 0.6818(5) 0.0245(4) 0.5601(3) 0.0480(14) Uani 1 1 d . . .
H40A H 0.7578 0.0565 0.5354 0.072 Uiso 1 1 calc R . .
H40B H 0.6234 -0.0376 0.5254 0.072 Uiso 1 1 calc R . .
H40C H 0.7004 0.0040 0.6065 0.072 Uiso 1 1 calc R . .
C41 C 0.6800(4) 0.1994(3) 0.5593(2) 0.0291(10) Uani 1 1 d . . .
H41 H 0.7511 0.2153 0.5318 0.035 Uiso 1 1 calc R . .
C42 C 0.6340(4) 0.2750(3) 0.5772(2) 0.0206(9) Uani 1 1 d . . .
C43 C 0.1144(6) 0.8951(4) 0.1277(2) 0.102(3) Uani 1 1 d G . .
H43 H 0.1104 0.8527 0.0799 0.122 Uiso 1 1 calc R . .
C44 C 0.2165(5) 0.9894(4) 0.1513(3) 0.126(4) Uani 1 1 d G . .
H44 H 0.2823 1.0115 0.1197 0.151 Uiso 1 1 calc R . .
C45 C 0.2223(5) 1.0515(3) 0.2213(4) 0.116(3) Uani 1 1 d G . .
H45 H 0.2921 1.1160 0.2374 0.139 Uiso 1 1 calc R . .
C46 C 0.1260(6) 1.0192(4) 0.2676(2) 0.102(3) Uani 1 1 d G . .
H46 H 0.1300 1.0616 0.3154 0.123 Uiso 1 1 calc R . .
C47 C 0.0239(5) 0.9248(5) 0.2440(3) 0.094(2) Uani 1 1 d G . .
H47 H -0.0419 0.9028 0.2756 0.112 Uiso 1 1 calc R . .
C48 C 0.0181(4) 0.8628(3) 0.1740(3) 0.104(3) Uani 1 1 d G . .
H48 H -0.0517 0.7983 0.1579 0.124 Uiso 1 1 calc R . .
C49 C 0.4174(7) 0.0386(9) 0.8906(6) 0.173(7) Uani 1 1 d G . .
H49 H 0.4934 0.0333 0.8836 0.208 Uiso 1 1 calc R . .
C50 C 0.3905(10) 0.1089(7) 0.8571(3) 0.151(5) Uani 1 1 d G . .
H50 H 0.4482 0.1518 0.8273 0.182 Uiso 1 1 calc R . .
C51 C 0.2793(12) 0.1166(5) 0.8673(4) 0.132(4) Uani 1 1 d G . .
H51 H 0.2610 0.1647 0.8444 0.159 Uiso 1 1 calc R . .
C52 C 0.1949(6) 0.0540(9) 0.9109(5) 0.129(4) Uani 1 1 d G . .
H52 H 0.1189 0.0592 0.9179 0.155 Uiso 1 1 calc R . .
C53 C 0.2217(10) -0.0164(6) 0.9444(3) 0.128(4) Uani 1 1 d G . .
H53 H 0.1640 -0.0592 0.9742 0.153 Uiso 1 1 calc R . .
C54 C 0.3330(13) -0.0241(5) 0.9342(5) 0.140(5) Uani 1 1 d G . .
H54 H 0.3513 -0.0722 0.9571 0.168 Uiso 1 1 calc R . .
C55 C 0.4316(6) 0.5276(5) 0.9529(4) 0.0672(18) Uani 1 1 d . . .
H55 H 0.3843 0.5460 0.9203 0.081 Uiso 1 1 calc R . .
C56 C 0.4648(6) 0.4482(5) 0.9276(4) 0.0738(19) Uani 1 1 d . . .
H56 H 0.4409 0.4113 0.8767 0.089 Uiso 1 1 calc R . .
C57 C 0.4667(6) 0.5799(5) 1.0249(5) 0.0760(19) Uani 1 1 d . . .
H57 H 0.4447 0.6360 1.0433 0.091 Uiso 1 1 calc R . .
C58 C 0.8821(5) 0.4387(5) 0.7312(3) 0.0507(14) Uani 1 1 d . . .
H58 H 0.9470 0.4928 0.7127 0.061 Uiso 1 1 calc R . .
C59 C 0.8879(7) 0.3427(6) 0.7262(3) 0.078(2) Uani 1 1 d . . .
H59 H 0.9550 0.3313 0.7050 0.094 Uiso 1 1 calc R . .
C60 C 0.7965(8) 0.2666(5) 0.7519(4) 0.081(3) Uani 1 1 d . . .
H60 H 0.7987 0.2003 0.7495 0.098 Uiso 1 1 calc R . .
C61 C 0.7023(7) 0.2831(6) 0.7809(4) 0.085(2) Uani 1 1 d . . .
H61 H 0.6360 0.2286 0.7980 0.102 Uiso 1 1 calc R . .
C62 C 0.7035(5) 0.3826(5) 0.7856(3) 0.0589(16) Uani 1 1 d . . .
H62 H 0.6381 0.3952 0.8081 0.071 Uiso 1 1 calc R . .
N1 N 0.6847(3) 0.3762(2) 0.55846(18) 0.0197(7) Uani 1 1 d . . .
N2 N 0.4879(3) 0.3311(2) 0.63603(18) 0.0203(7) Uani 1 1 d . . .
N3 N 0.4021(3) 0.4912(2) 0.66924(17) 0.0198(7) Uani 1 1 d . . .
N4 N 0.5561(3) 0.6817(2) 0.80222(19) 0.0252(8) Uani 1 1 d . . .
H4A H 0.5810 0.6424 0.7695 0.030 Uiso 1 1 calc R . .
N5 N 0.7652(3) 0.6634(3) 0.86913(19) 0.0281(8) Uani 1 1 d . . .
N6 N 0.9626(3) 0.7063(3) 0.79182(19) 0.0292(8) Uani 1 1 d . . .
N7 N 0.9498(3) 0.7637(3) 0.64515(18) 0.0289(8) Uani 1 1 d . . .
H7 H 0.8852 0.7054 0.6475 0.035 Uiso 1 1 calc R . .
N8 N 0.7836(3) 0.5769(3) 0.51674(18) 0.0221(7) Uani 1 1 d . . .
N9 N 0.7913(4) 0.4596(3) 0.7603(2) 0.0371(10) Uani 1 1 d . . .
O1 O 0.4824(2) 0.40683(17) 0.49351(13) 0.0180(5) Uani 1 1 d . . .
O2 O 0.6803(3) 0.58666(18) 0.67048(14) 0.0222(6) Uani 1 1 d . . .
U1 U 0.580518(14) 0.499172(10) 0.582169(8) 0.01696(5) Uani 1 1 d . . .
Li1 Li 0.7814(6) 0.5992(5) 0.7570(4) 0.0248(15) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.301(5) . ?
C1 C2 1.404(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.377(6) . ?
C2 N8 1.392(5) . ?
C3 C4 1.381(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.400(6) . ?
C4 H4 0.9500 . ?
C5 N8 1.356(5) . ?
C5 C6 1.512(6) . ?
C6 C8 1.517(6) . ?
C6 C9 1.522(6) . ?
C6 C7 1.546(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 N7 1.356(5) . ?
C9 C10 1.381(6) . ?
C10 C11 1.402(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.372(6) . ?
C11 H11 0.9500 . ?
C12 N7 1.367(5) . ?
C12 C13 1.422(6) . ?
C13 N6 1.277(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.367(6) . ?
C14 C21 1.391(6) . ?
C14 N6 1.429(5) . ?
C14 Li1 2.739(8) . ?
C15 C16 1.393(6) . ?
C15 H15 0.9500 . ?
C16 C18 1.381(7) . ?
C16 C17 1.515(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C20 1.387(6) . ?
C18 C19 1.517(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.384(6) . ?
C20 H20 0.9500 . ?
C21 N5 1.418(5) . ?
C21 Li1 2.728(7) . ?
C22 N5 1.278(5) . ?
C22 C23 1.430(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.361(6) . ?
C23 N4 1.369(5) . ?
C24 C25 1.399(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.378(5) . ?
C25 H25 0.9500 . ?
C26 N4 1.362(5) . ?
C26 C27 1.503(5) . ?
C27 C30 1.521(5) . ?
C27 C28 1.531(6) . ?
C27 C29 1.532(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 N3 1.353(5) . ?
C30 C31 1.401(6) . ?
C31 C32 1.376(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.391(6) . ?
C32 H32 0.9500 . ?
C33 N3 1.393(5) . ?
C33 C34 1.400(5) . ?
C34 N2 1.297(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.392(5) . ?
C35 C42 1.403(6) . ?
C35 N2 1.413(5) . ?
C36 C37 1.373(6) . ?
C36 H36 0.9500 . ?
C37 C39 1.402(6) . ?
C37 C38 1.504(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C41 1.385(6) . ?
C39 C40 1.498(6) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.392(6) . ?
C41 H41 0.9500 . ?
C42 N1 1.416(5) . ?
C43 C44 1.3900 . ?
C43 C48 1.3900 . ?
C43 H43 0.9500 . ?
C44 C45 1.3900 . ?
C44 H44 0.9500 . ?
C45 C46 1.3900 . ?
C45 H45 0.9500 . ?
C46 C47 1.3900 . ?
C46 H46 0.9500 . ?
C47 C48 1.3900 . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.3900 . ?
C49 C54 1.3900 . ?
C49 H49 0.9500 . ?
C50 C51 1.3900 . ?
C50 H50 0.9500 . ?
C51 C52 1.3900 . ?
C51 H51 0.9500 . ?
C52 C53 1.3900 . ?
C52 H52 0.9500 . ?
C53 C54 1.3900 . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C57 1.345(8) . ?
C55 C56 1.355(9) . ?
C55 H55 0.9500 . ?
C56 C57 1.390(9) 2_667 ?
C56 H56 0.9500 . ?
C57 C56 1.390(9) 2_667 ?
C57 H57 0.9500 . ?
C58 N9 1.327(6) . ?
C58 C59 1.386(8) . ?
C58 H58 0.9500 . ?
C59 C60 1.335(10) . ?
C59 H59 0.9500 . ?
C60 C61 1.334(10) . ?
C60 H60 0.9500 . ?
C61 C62 1.399(9) . ?
C61 H61 0.9500 . ?
C62 N9 1.319(6) . ?
C62 H62 0.9500 . ?
N1 U1 2.520(3) . ?
N2 U1 2.550(3) . ?
N3 U1 2.628(3) . ?
N4 H4A 0.8800 . ?
N5 Li1 2.107(7) . ?
N6 Li1 2.090(8) . ?
N7 H7 0.8800 . ?
N8 U1 2.601(3) . ?
N9 Li1 2.049(7) . ?
O1 U1 1.908(2) . ?
O1 U1 2.372(2) 2_666 ?
O2 U1 1.891(2) . ?
O2 Li1 1.901(7) . ?
U1 O1 2.372(2) 2_666 ?
U1 U1 3.5199(9) 2_666 ?
U1 Li1 3.638(6) . ?

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
_geom_angle_publ_flag
N1 C1 C2 122.7(4) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C3 C2 N8 111.2(4) . . ?
C3 C2 C1 126.6(4) . . ?
N8 C2 C1 121.9(4) . . ?
C2 C3 C4 106.4(4) . . ?
C2 C3 H3 126.8 . . ?
C4 C3 H3 126.8 . . ?
C3 C4 C5 106.9(4) . . ?
C3 C4 H4 126.6 . . ?
C5 C4 H4 126.6 . . ?
N8 C5 C4 110.9(4) . . ?
N8 C5 C6 124.7(4) . . ?
C4 C5 C6 123.5(4) . . ?
C5 C6 C8 114.3(3) . . ?
C5 C6 C9 105.3(3) . . ?
C8 C6 C9 108.5(4) . . ?
C5 C6 C7 109.7(4) . . ?
C8 C6 C7 109.8(4) . . ?
C9 C6 C7 109.1(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 . . ?
N7 C9 C10 108.0(4) . . ?
N7 C9 C6 120.0(4) . . ?
C10 C9 C6 132.0(4) . . ?
C9 C10 C11 106.7(4) . . ?
C9 C10 H10 126.6 . . ?
C11 C10 H10 126.6 . . ?
C12 C11 C10 108.3(4) . . ?
C12 C11 H11 125.9 . . ?
C10 C11 H11 125.9 . . ?
N7 C12 C11 107.1(4) . . ?
N7 C12 C13 123.9(4) . . ?
C11 C12 C13 129.0(4) . . ?
N6 C13 C12 124.2(4) . . ?
N6 C13 H13 117.9 . . ?
C12 C13 H13 117.9 . . ?
C15 C14 C21 119.4(4) . . ?
C15 C14 N6 125.0(4) . . ?
C21 C14 N6 115.7(4) . . ?
C15 C14 Li1 150.6(4) . . ?
C21 C14 Li1 74.8(3) . . ?
N6 C14 Li1 48.6(2) . . ?
C14 C15 C16 121.5(4) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C18 C16 C15 119.4(4) . . ?
C18 C16 C17 121.3(4) . . ?
C15 C16 C17 119.3(5) . . ?
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 . . ?
C16 C18 C20 119.1(4) . . ?
C16 C18 C19 121.5(4) . . ?
C20 C18 C19 119.4(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C18 121.2(4) . . ?
C21 C20 H20 119.4 . . ?
C18 C20 H20 119.4 . . ?
C20 C21 C14 119.3(4) . . ?
C20 C21 N5 123.9(4) . . ?
C14 C21 N5 116.7(4) . . ?
C20 C21 Li1 148.5(3) . . ?
C14 C21 Li1 75.7(3) . . ?
N5 C21 Li1 49.6(2) . . ?
N5 C22 C23 124.9(4) . . ?
N5 C22 H22 117.6 . . ?
C23 C22 H22 117.6 . . ?
C24 C23 N4 107.7(4) . . ?
C24 C23 C22 130.0(4) . . ?
N4 C23 C22 122.3(4) . . ?
C23 C24 C25 107.7(4) . . ?
C23 C24 H24 126.2 . . ?
C25 C24 H24 126.2 . . ?
C26 C25 C24 107.9(4) . . ?
C26 C25 H25 126.0 . . ?
C24 C25 H25 126.0 . . ?
N4 C26 C25 106.9(4) . . ?
N4 C26 C27 120.0(3) . . ?
C25 C26 C27 133.1(4) . . ?
C26 C27 C30 105.2(3) . . ?
C26 C27 C28 109.8(3) . . ?
C30 C27 C28 111.4(3) . . ?
C26 C27 C29 108.6(3) . . ?
C30 C27 C29 113.5(3) . . ?
C28 C27 C29 108.2(4) . . ?
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 . . ?
N3 C30 C31 111.3(4) . . ?
N3 C30 C27 123.7(4) . . ?
C31 C30 C27 123.6(4) . . ?
C32 C31 C30 106.8(4) . . ?
C32 C31 H31 126.6 . . ?
C30 C31 H31 126.6 . . ?
C31 C32 C33 106.5(4) . . ?
C31 C32 H32 126.8 . . ?
C33 C32 H32 126.8 . . ?
C32 C33 N3 110.6(3) . . ?
C32 C33 C34 127.5(4) . . ?
N3 C33 C34 121.5(4) . . ?
N2 C34 C33 123.3(4) . . ?
N2 C34 H34 118.3 . . ?
C33 C34 H34 118.3 . . ?
C36 C35 C42 119.0(4) . . ?
C36 C35 N2 125.2(4) . . ?
C42 C35 N2 115.8(4) . . ?
C37 C36 C35 122.2(4) . . ?
C37 C36 H36 118.9 . . ?
C35 C36 H36 118.9 . . ?
C36 C37 C39 119.6(4) . . ?
C36 C37 C38 120.5(4) . . ?
C39 C37 C38 119.9(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 118.1(4) . . ?
C41 C39 C40 120.4(4) . . ?
C37 C39 C40 121.4(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 . . ?
C39 C41 C42 122.9(4) . . ?
C39 C41 H41 118.5 . . ?
C42 C41 H41 118.5 . . ?
C41 C42 C35 118.1(4) . . ?
C41 C42 N1 125.7(4) . . ?
C35 C42 N1 116.2(4) . . ?
C44 C43 C48 120.0 . . ?
C44 C43 H43 120.0 . . ?
C48 C43 H43 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C47 120.0 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C48 C47 C46 120.0 . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C48 C43 120.0 . . ?
C47 C48 H48 120.0 . . ?
C43 C48 H48 120.0 . . ?
C50 C49 C54 120.0 . . ?
C50 C49 H49 120.0 . . ?
C54 C49 H49 120.0 . . ?
C51 C50 C49 120.0 . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C50 C51 C52 120.0 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 C53 120.0 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C54 C53 C52 120.0 . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C54 C49 120.0 . . ?
C53 C54 H54 120.0 . . ?
C49 C54 H54 120.0 . . ?
C57 C55 C56 119.1(7) . . ?
C57 C55 H55 120.4 . . ?
C56 C55 H55 120.4 . . ?
C55 C56 C57 120.9(7) . 2_667 ?
C55 C56 H56 119.6 . . ?
C57 C56 H56 119.6 2_667 . ?
C55 C57 C56 120.0(7) . 2_667 ?
C55 C57 H57 120.0 . . ?
C56 C57 H57 120.0 2_667 . ?
N9 C58 C59 123.8(6) . . ?
N9 C58 H58 118.1 . . ?
C59 C58 H58 118.1 . . ?
C60 C59 C58 118.1(7) . . ?
C60 C59 H59 121.0 . . ?
C58 C59 H59 121.0 . . ?
C61 C60 C59 120.6(7) . . ?
C61 C60 H60 119.7 . . ?
C59 C60 H60 119.7 . . ?
C60 C61 C62 118.4(6) . . ?
C60 C61 H61 120.8 . . ?
C62 C61 H61 120.8 . . ?
N9 C62 C61 123.1(6) . . ?
N9 C62 H62 118.5 . . ?
C61 C62 H62 118.5 . . ?
C1 N1 C42 120.3(3) . . ?
C1 N1 U1 114.6(3) . . ?
C42 N1 U1 122.5(3) . . ?
C34 N2 C35 121.2(3) . . ?
C34 N2 U1 116.0(2) . . ?
C35 N2 U1 121.7(3) . . ?
C30 N3 C33 104.8(3) . . ?
C30 N3 U1 144.1(3) . . ?
C33 N3 U1 111.0(2) . . ?
C26 N4 C23 109.9(3) . . ?
C26 N4 H4A 125.0 . . ?
C23 N4 H4A 125.0 . . ?
C22 N5 C21 118.4(4) . . ?
C22 N5 Li1 140.5(3) . . ?
C21 N5 Li1 99.5(3) . . ?
C13 N6 C14 118.7(4) . . ?
C13 N6 Li1 139.7(3) . . ?
C14 N6 Li1 100.6(3) . . ?
C9 N7 C12 110.0(4) . . ?
C9 N7 H7 125.0 . . ?
C12 N7 H7 125.0 . . ?
C5 N8 C2 104.7(3) . . ?
C5 N8 U1 145.1(3) . . ?
C2 N8 U1 109.3(2) . . ?
C62 N9 C58 116.1(5) . . ?
C62 N9 Li1 122.3(5) . . ?
C58 N9 Li1 121.5(4) . . ?
U1 O1 U1 110.16(10) . 2_666 ?
U1 O2 Li1 147.2(2) . . ?
O2 U1 O1 177.68(10) . . ?
O2 U1 O1 112.34(9) . 2_666 ?
O1 U1 O1 69.84(10) . 2_666 ?
O2 U1 N1 97.21(11) . . ?
O1 U1 N1 80.55(10) . . ?
O1 U1 N1 135.04(9) 2_666 . ?
O2 U1 N2 97.12(11) . . ?
O1 U1 N2 81.35(10) . . ?
O1 U1 N2 139.22(10) 2_666 . ?
N1 U1 N2 62.83(10) . . ?
O2 U1 N8 83.28(12) . . ?
O1 U1 N8 96.35(11) . . ?
O1 U1 N8 82.71(10) 2_666 . ?
N1 U1 N8 67.44(11) . . ?
N2 U1 N8 129.93(10) . . ?
O2 U1 N3 82.61(12) . . ?
O1 U1 N3 98.32(11) . . ?
O1 U1 N3 89.19(10) 2_666 . ?
N1 U1 N3 128.99(10) . . ?
N2 U1 N3 66.59(10) . . ?
N8 U1 N3 159.65(10) . . ?
O2 U1 U1 142.93(7) . 2_666 ?
O1 U1 U1 39.25(7) . 2_666 ?
O1 U1 U1 30.59(5) 2_666 2_666 ?
N1 U1 U1 112.82(7) . 2_666 ?
N2 U1 U1 115.39(7) . 2_666 ?
N8 U1 U1 88.53(7) . 2_666 ?
N3 U1 U1 93.95(7) . 2_666 ?
O2 U1 Li1 16.43(12) . . ?
O1 U1 Li1 161.31(12) . . ?
O1 U1 Li1 128.62(11) 2_666 . ?
N1 U1 Li1 82.61(13) . . ?
N2 U1 Li1 83.79(13) . . ?
N8 U1 Li1 84.57(13) . . ?
N3 U1 Li1 86.03(13) . . ?
U1 U1 Li1 159.10(10) 2_666 . ?
O2 Li1 N9 110.7(3) . . ?
O2 Li1 N6 129.1(4) . . ?
N9 Li1 N6 101.5(3) . . ?
O2 Li1 N5 125.0(4) . . ?
N9 Li1 N5 107.0(3) . . ?
N6 Li1 N5 78.2(2) . . ?
O2 Li1 C21 155.5(4) . . ?
N9 Li1 C21 88.1(3) . . ?
N6 Li1 C21 57.60(19) . . ?
N5 Li1 C21 30.84(16) . . ?
O2 Li1 C14 158.8(3) . . ?
N9 Li1 C14 86.1(3) . . ?
N6 Li1 C14 30.85(15) . . ?
N5 Li1 C14 57.4(2) . . ?
C21 Li1 C14 29.48(14) . . ?
O2 Li1 U1 16.35(12) . . ?
N9 Li1 U1 94.3(2) . . ?
N6 Li1 U1 137.0(3) . . ?
N5 Li1 U1 134.4(3) . . ?
C21 Li1 U1 163.6(3) . . ?
C14 Li1 U1 166.8(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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 173.5(4) . . . . ?
N1 C1 C2 N8 0.4(6) . . . . ?
N8 C2 C3 C4 1.1(5) . . . . ?
C1 C2 C3 C4 -172.7(4) . . . . ?
C2 C3 C4 C5 -0.4(5) . . . . ?
C3 C4 C5 N8 -0.4(5) . . . . ?
C3 C4 C5 C6 168.6(4) . . . . ?
N8 C5 C6 C8 -33.5(6) . . . . ?
C4 C5 C6 C8 159.1(4) . . . . ?
N8 C5 C6 C9 85.5(5) . . . . ?
C4 C5 C6 C9 -81.9(5) . . . . ?
N8 C5 C6 C7 -157.2(4) . . . . ?
C4 C5 C6 C7 35.3(5) . . . . ?
C5 C6 C9 N7 -56.1(5) . . . . ?
C8 C6 C9 N7 66.6(5) . . . . ?
C7 C6 C9 N7 -173.8(4) . . . . ?
C5 C6 C9 C10 125.3(5) . . . . ?
C8 C6 C9 C10 -112.0(6) . . . . ?
C7 C6 C9 C10 7.6(7) . . . . ?
N7 C9 C10 C11 0.3(5) . . . . ?
C6 C9 C10 C11 179.0(5) . . . . ?
C9 C10 C11 C12 -0.4(6) . . . . ?
C10 C11 C12 N7 0.3(6) . . . . ?
C10 C11 C12 C13 -176.8(5) . . . . ?
N7 C12 C13 N6 -1.0(7) . . . . ?
C11 C12 C13 N6 175.7(5) . . . . ?
C21 C14 C15 C16 1.4(7) . . . . ?
N6 C14 C15 C16 -177.5(4) . . . . ?
Li1 C14 C15 C16 -111.3(7) . . . . ?
C14 C15 C16 C18 0.3(7) . . . . ?
C14 C15 C16 C17 179.9(4) . . . . ?
C15 C16 C18 C20 -1.4(7) . . . . ?
C17 C16 C18 C20 179.1(4) . . . . ?
C15 C16 C18 C19 178.0(4) . . . . ?
C17 C16 C18 C19 -1.5(7) . . . . ?
C16 C18 C20 C21 0.8(7) . . . . ?
C19 C18 C20 C21 -178.7(4) . . . . ?
C18 C20 C21 C14 0.9(7) . . . . ?
C18 C20 C21 N5 179.7(4) . . . . ?
C18 C20 C21 Li1 113.0(6) . . . . ?
C15 C14 C21 C20 -2.0(6) . . . . ?
N6 C14 C21 C20 177.0(4) . . . . ?
Li1 C14 C21 C20 150.0(4) . . . . ?
C15 C14 C21 N5 179.1(4) . . . . ?
N6 C14 C21 N5 -1.9(6) . . . . ?
Li1 C14 C21 N5 -28.8(3) . . . . ?
C15 C14 C21 Li1 -152.1(4) . . . . ?
N6 C14 C21 Li1 27.0(3) . . . . ?
N5 C22 C23 C24 -177.5(5) . . . . ?
N5 C22 C23 N4 1.9(7) . . . . ?
N4 C23 C24 C25 0.1(5) . . . . ?
C22 C23 C24 C25 179.6(5) . . . . ?
C23 C24 C25 C26 -0.1(5) . . . . ?
C24 C25 C26 N4 0.1(5) . . . . ?
C24 C25 C26 C27 178.2(4) . . . . ?
N4 C26 C27 C30 56.5(5) . . . . ?
C25 C26 C27 C30 -121.4(5) . . . . ?
N4 C26 C27 C28 176.5(4) . . . . ?
C25 C26 C27 C28 -1.4(7) . . . . ?
N4 C26 C27 C29 -65.4(5) . . . . ?
C25 C26 C27 C29 116.7(5) . . . . ?
C26 C27 C30 N3 -89.8(4) . . . . ?
C28 C27 C30 N3 151.3(4) . . . . ?
C29 C27 C30 N3 28.9(5) . . . . ?
C26 C27 C30 C31 75.6(5) . . . . ?
C28 C27 C30 C31 -43.3(5) . . . . ?
C29 C27 C30 C31 -165.7(4) . . . . ?
N3 C30 C31 C32 -0.5(5) . . . . ?
C27 C30 C31 C32 -167.5(4) . . . . ?
C30 C31 C32 C33 0.8(5) . . . . ?
C31 C32 C33 N3 -0.9(5) . . . . ?
C31 C32 C33 C34 172.2(4) . . . . ?
C32 C33 C34 N2 -172.6(4) . . . . ?
N3 C33 C34 N2 -0.2(6) . . . . ?
C42 C35 C36 C37 -0.1(7) . . . . ?
N2 C35 C36 C37 -178.4(4) . . . . ?
C35 C36 C37 C39 -0.5(7) . . . . ?
C35 C36 C37 C38 178.7(4) . . . . ?
C36 C37 C39 C41 0.8(7) . . . . ?
C38 C37 C39 C41 -178.4(4) . . . . ?
C36 C37 C39 C40 179.0(4) . . . . ?
C38 C37 C39 C40 -0.2(7) . . . . ?
C37 C39 C41 C42 -0.7(7) . . . . ?
C40 C39 C41 C42 -178.9(4) . . . . ?
C39 C41 C42 C35 0.2(6) . . . . ?
C39 C41 C42 N1 179.5(4) . . . . ?
C36 C35 C42 C41 0.2(6) . . . . ?
N2 C35 C42 C41 178.7(3) . . . . ?
C36 C35 C42 N1 -179.1(3) . . . . ?
N2 C35 C42 N1 -0.7(5) . . . . ?
C48 C43 C44 C45 0.0 . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
C46 C47 C48 C43 0.0 . . . . ?
C44 C43 C48 C47 0.0 . . . . ?
C54 C49 C50 C51 0.0 . . . . ?
C49 C50 C51 C52 0.0 . . . . ?
C50 C51 C52 C53 0.0 . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C52 C53 C54 C49 0.0 . . . . ?
C50 C49 C54 C53 0.0 . . . . ?
C57 C55 C56 C57 0.5(11) . . . 2_667 ?
C56 C55 C57 C56 -0.5(11) . . . 2_667 ?
N9 C58 C59 C60 0.2(9) . . . . ?
C58 C59 C60 C61 0.5(10) . . . . ?
C59 C60 C61 C62 -1.8(11) . . . . ?
C60 C61 C62 N9 2.5(10) . . . . ?
C2 C1 N1 C42 178.1(4) . . . . ?
C2 C1 N1 U1 16.0(5) . . . . ?
C41 C42 N1 C1 12.9(6) . . . . ?
C35 C42 N1 C1 -167.8(4) . . . . ?
C41 C42 N1 U1 173.5(3) . . . . ?
C35 C42 N1 U1 -7.2(5) . . . . ?
C33 C34 N2 C35 -178.4(4) . . . . ?
C33 C34 N2 U1 -10.0(5) . . . . ?
C36 C35 N2 C34 -5.8(6) . . . . ?
C42 C35 N2 C34 175.9(4) . . . . ?
C36 C35 N2 U1 -173.5(3) . . . . ?
C42 C35 N2 U1 8.1(5) . . . . ?
C31 C30 N3 C33 -0.1(4) . . . . ?
C27 C30 N3 C33 166.9(4) . . . . ?
C31 C30 N3 U1 175.7(3) . . . . ?
C27 C30 N3 U1 -17.3(7) . . . . ?
C32 C33 N3 C30 0.6(4) . . . . ?
C34 C33 N3 C30 -173.0(4) . . . . ?
C32 C33 N3 U1 -176.8(3) . . . . ?
C34 C33 N3 U1 9.7(4) . . . . ?
C25 C26 N4 C23 0.0(5) . . . . ?
C27 C26 N4 C23 -178.4(4) . . . . ?
C24 C23 N4 C26 0.0(5) . . . . ?
C22 C23 N4 C26 -179.6(4) . . . . ?
C23 C22 N5 C21 176.6(4) . . . . ?
C23 C22 N5 Li1 14.5(8) . . . . ?
C20 C21 N5 C22 50.5(6) . . . . ?
C14 C21 N5 C22 -130.7(4) . . . . ?
Li1 C21 N5 C22 -168.5(5) . . . . ?
C20 C21 N5 Li1 -141.0(4) . . . . ?
C14 C21 N5 Li1 37.8(4) . . . . ?
C12 C13 N6 C14 -177.0(4) . . . . ?
C12 C13 N6 Li1 -11.6(8) . . . . ?
C15 C14 N6 C13 -46.3(6) . . . . ?
C21 C14 N6 C13 134.7(4) . . . . ?
Li1 C14 N6 C13 170.5(5) . . . . ?
C15 C14 N6 Li1 143.3(4) . . . . ?
C21 C14 N6 Li1 -35.7(4) . . . . ?
C10 C9 N7 C12 -0.1(5) . . . . ?
C6 C9 N7 C12 -179.0(4) . . . . ?
C11 C12 N7 C9 -0.1(5) . . . . ?
C13 C12 N7 C9 177.2(4) . . . . ?
C4 C5 N8 C2 1.0(4) . . . . ?
C6 C5 N8 C2 -167.8(4) . . . . ?
C4 C5 N8 U1 -165.2(3) . . . . ?
C6 C5 N8 U1 25.9(7) . . . . ?
C3 C2 N8 C5 -1.3(4) . . . . ?
C1 C2 N8 C5 172.8(4) . . . . ?
C3 C2 N8 U1 170.4(3) . . . . ?
C1 C2 N8 U1 -15.5(4) . . . . ?
C61 C62 N9 C58 -1.7(8) . . . . ?
C61 C62 N9 Li1 173.1(5) . . . . ?
C59 C58 N9 C62 0.3(7) . . . . ?
C59 C58 N9 Li1 -174.5(5) . . . . ?
Li1 O2 U1 O1 -13(3) . . . . ?
Li1 O2 U1 O1 -172.8(5) . . . 2_666 ?
Li1 O2 U1 N1 -27.4(5) . . . . ?
Li1 O2 U1 N2 36.0(5) . . . . ?
Li1 O2 U1 N8 -93.6(5) . . . . ?
Li1 O2 U1 N3 101.1(5) . . . . ?
Li1 O2 U1 U1 -172.1(4) . . . 2_666 ?
U1 O1 U1 O2 -161(3) 2_666 . . . ?
U1 O1 U1 O1 0.0 2_666 . . 2_666 ?
U1 O1 U1 N1 -145.61(14) 2_666 . . . ?
U1 O1 U1 N2 150.67(14) 2_666 . . . ?
U1 O1 U1 N8 -79.81(13) 2_666 . . . ?
U1 O1 U1 N3 86.04(12) 2_666 . . . ?
U1 O1 U1 Li1 -171.6(4) 2_666 . . . ?
C1 N1 U1 O2 -96.1(3) . . . . ?
C42 N1 U1 O2 102.2(3) . . . . ?
C1 N1 U1 O1 84.5(3) . . . . ?
C42 N1 U1 O1 -77.2(3) . . . . ?
C1 N1 U1 O1 35.9(3) . . . 2_666 ?
C42 N1 U1 O1 -125.8(3) . . . 2_666 ?
C1 N1 U1 N2 169.6(3) . . . . ?
C42 N1 U1 N2 7.9(3) . . . . ?
C1 N1 U1 N8 -16.5(3) . . . . ?
C42 N1 U1 N8 -178.1(3) . . . . ?
C1 N1 U1 N3 177.6(2) . . . . ?
C42 N1 U1 N3 15.9(3) . . . . ?
C1 N1 U1 U1 61.7(3) . . . 2_666 ?
C42 N1 U1 U1 -100.0(3) . . . 2_666 ?
C1 N1 U1 Li1 -103.7(3) . . . . ?
C42 N1 U1 Li1 94.7(3) . . . . ?
C34 N2 U1 O2 88.9(3) . . . . ?
C35 N2 U1 O2 -102.7(3) . . . . ?
C34 N2 U1 O1 -92.8(3) . . . . ?
C35 N2 U1 O1 75.5(3) . . . . ?
C34 N2 U1 O1 -48.1(3) . . . 2_666 ?
C35 N2 U1 O1 120.3(3) . . . 2_666 ?
C34 N2 U1 N1 -176.6(3) . . . . ?
C35 N2 U1 N1 -8.2(2) . . . . ?
C34 N2 U1 N8 176.1(2) . . . . ?
C35 N2 U1 N8 -15.5(3) . . . . ?
C34 N2 U1 N3 10.2(3) . . . . ?
C35 N2 U1 N3 178.6(3) . . . . ?
C34 N2 U1 U1 -72.7(3) . . . 2_666 ?
C35 N2 U1 U1 95.6(3) . . . 2_666 ?
C34 N2 U1 Li1 98.6(3) . . . . ?
C35 N2 U1 Li1 -93.1(3) . . . . ?
C5 N8 U1 O2 -77.9(5) . . . . ?
C2 N8 U1 O2 116.3(2) . . . . ?
C5 N8 U1 O1 104.4(4) . . . . ?
C2 N8 U1 O1 -61.4(2) . . . . ?
C5 N8 U1 O1 35.8(4) . . . 2_666 ?
C2 N8 U1 O1 -130.1(2) . . . 2_666 ?
C5 N8 U1 N1 -178.6(5) . . . . ?
C2 N8 U1 N1 15.6(2) . . . . ?
C5 N8 U1 N2 -171.5(4) . . . . ?
C2 N8 U1 N2 22.6(3) . . . . ?
C5 N8 U1 N3 -31.5(6) . . . . ?
C2 N8 U1 N3 162.6(3) . . . . ?
C5 N8 U1 U1 65.9(4) . . . 2_666 ?
C2 N8 U1 U1 -100.0(2) . . . 2_666 ?
C5 N8 U1 Li1 -94.3(5) . . . . ?
C2 N8 U1 Li1 99.8(3) . . . . ?
C30 N3 U1 O2 73.6(4) . . . . ?
C33 N3 U1 O2 -110.8(3) . . . . ?
C30 N3 U1 O1 -108.6(4) . . . . ?
C33 N3 U1 O1 67.1(2) . . . . ?
C30 N3 U1 O1 -39.1(4) . . . 2_666 ?
C33 N3 U1 O1 136.6(2) . . . 2_666 ?
C30 N3 U1 N1 166.9(4) . . . . ?
C33 N3 U1 N1 -17.5(3) . . . . ?
C30 N3 U1 N2 174.7(4) . . . . ?
C33 N3 U1 N2 -9.7(2) . . . . ?
C30 N3 U1 N8 27.1(6) . . . . ?
C33 N3 U1 N8 -157.2(3) . . . . ?
C30 N3 U1 U1 -69.3(4) . . . 2_666 ?
C33 N3 U1 U1 106.3(2) . . . 2_666 ?
C30 N3 U1 Li1 89.7(4) . . . . ?
C33 N3 U1 Li1 -94.6(3) . . . . ?
U1 O2 Li1 N9 0.0(7) . . . . ?
U1 O2 Li1 N6 125.5(4) . . . . ?
U1 O2 Li1 N5 -130.2(4) . . . . ?
U1 O2 Li1 C21 -137.8(6) . . . . ?
U1 O2 Li1 C14 140.7(7) . . . . ?
C62 N9 Li1 O2 -80.4(5) . . . . ?
C58 N9 Li1 O2 94.1(5) . . . . ?
C62 N9 Li1 N6 139.8(4) . . . . ?
C58 N9 Li1 N6 -45.8(5) . . . . ?
C62 N9 Li1 N5 58.7(5) . . . . ?
C58 N9 Li1 N5 -126.8(4) . . . . ?
C62 N9 Li1 C21 83.4(4) . . . . ?
C58 N9 Li1 C21 -102.1(4) . . . . ?
C62 N9 Li1 C14 112.9(4) . . . . ?
C58 N9 Li1 C14 -72.7(4) . . . . ?
C62 N9 Li1 U1 -80.4(4) . . . . ?
C58 N9 Li1 U1 94.1(4) . . . . ?
C13 N6 Li1 O2 2.3(8) . . . . ?
C14 N6 Li1 O2 169.3(4) . . . . ?
C13 N6 Li1 N9 131.3(5) . . . . ?
C14 N6 Li1 N9 -61.7(4) . . . . ?
C13 N6 Li1 N5 -123.5(5) . . . . ?
C14 N6 Li1 N5 43.5(3) . . . . ?
C13 N6 Li1 C21 -148.5(6) . . . . ?
C14 N6 Li1 C21 18.5(3) . . . . ?
C13 N6 Li1 C14 -167.0(7) . . . . ?
C13 N6 Li1 U1 22.0(8) . . . . ?
C14 N6 Li1 U1 -171.0(4) . . . . ?
C22 N5 Li1 O2 -9.9(8) . . . . ?
C21 N5 Li1 O2 -173.9(4) . . . . ?
C22 N5 Li1 N9 -141.5(5) . . . . ?
C21 N5 Li1 N9 54.5(4) . . . . ?
C22 N5 Li1 N6 119.9(5) . . . . ?
C21 N5 Li1 N6 -44.1(3) . . . . ?
C22 N5 Li1 C21 164.1(7) . . . . ?
C22 N5 Li1 C14 144.7(6) . . . . ?
C21 N5 Li1 C14 -19.3(2) . . . . ?
C22 N5 Li1 U1 -27.4(8) . . . . ?
C21 N5 Li1 U1 168.6(3) . . . . ?
C20 C21 Li1 O2 103.0(10) . . . . ?
C14 C21 Li1 O2 -133.5(9) . . . . ?
N5 C21 Li1 O2 12.1(8) . . . . ?
C20 C21 Li1 N9 -38.0(7) . . . . ?
C14 C21 Li1 N9 85.6(3) . . . . ?
N5 C21 Li1 N9 -128.9(4) . . . . ?
C20 C21 Li1 N6 -142.9(7) . . . . ?
C14 C21 Li1 N6 -19.3(3) . . . . ?
N5 C21 Li1 N6 126.2(4) . . . . ?
C20 C21 Li1 N5 90.9(7) . . . . ?
C14 C21 Li1 N5 -145.6(4) . . . . ?
C20 C21 Li1 C14 -123.5(8) . . . . ?
N5 C21 Li1 C14 145.6(4) . . . . ?
C20 C21 Li1 U1 60.7(12) . . . . ?
C14 C21 Li1 U1 -175.7(9) . . . . ?
N5 C21 Li1 U1 -30.2(9) . . . . ?
C15 C14 Li1 O2 -112.9(11) . . . . ?
C21 C14 Li1 O2 123.5(10) . . . . ?
N6 C14 Li1 O2 -23.4(9) . . . . ?
C15 C14 Li1 N9 30.7(8) . . . . ?
C21 C14 Li1 N9 -92.9(3) . . . . ?
N6 C14 Li1 N9 120.2(4) . . . . ?
C15 C14 Li1 N6 -89.5(8) . . . . ?
C21 C14 Li1 N6 146.9(4) . . . . ?
C15 C14 Li1 N5 143.7(7) . . . . ?
C21 C14 Li1 N5 20.1(3) . . . . ?
N6 C14 Li1 N5 -126.8(4) . . . . ?
C15 C14 Li1 C21 123.6(8) . . . . ?
N6 C14 Li1 C21 -146.9(4) . . . . ?
C15 C14 Li1 U1 -61.7(14) . . . . ?
C21 C14 Li1 U1 174.7(11) . . . . ?
N6 C14 Li1 U1 27.8(11) . . . . ?
O1 U1 Li1 O2 178.4(4) . . . . ?
O1 U1 Li1 O2 8.5(6) 2_666 . . . ?
N1 U1 Li1 O2 152.6(5) . . . . ?
N2 U1 Li1 O2 -144.1(5) . . . . ?
N8 U1 Li1 O2 84.7(5) . . . . ?
N3 U1 Li1 O2 -77.3(5) . . . . ?
U1 U1 Li1 O2 13.4(7) 2_666 . . . ?
O2 U1 Li1 N9 180.0(7) . . . . ?
O1 U1 Li1 N9 -1.6(6) . . . . ?
O1 U1 Li1 N9 -171.53(19) 2_666 . . . ?
N1 U1 Li1 N9 -27.5(2) . . . . ?
N2 U1 Li1 N9 35.8(2) . . . . ?
N8 U1 Li1 N9 -95.4(2) . . . . ?
N3 U1 Li1 N9 102.7(2) . . . . ?
U1 U1 Li1 N9 -166.63(15) 2_666 . . . ?
O2 U1 Li1 N6 -68.1(5) . . . . ?
O1 U1 Li1 N6 110.3(5) . . . . ?
O1 U1 Li1 N6 -59.6(4) 2_666 . . . ?
N1 U1 Li1 N6 84.5(4) . . . . ?
N2 U1 Li1 N6 147.8(4) . . . . ?
N8 U1 Li1 N6 16.6(4) . . . . ?
N3 U1 Li1 N6 -145.3(4) . . . . ?
U1 U1 Li1 N6 -54.7(6) 2_666 . . . ?
O2 U1 Li1 N5 61.0(5) . . . . ?
O1 U1 Li1 N5 -120.6(4) . . . . ?
O1 U1 Li1 N5 69.5(4) 2_666 . . . ?
N1 U1 Li1 N5 -146.4(4) . . . . ?
N2 U1 Li1 N5 -83.1(4) . . . . ?
N8 U1 Li1 N5 145.7(4) . . . . ?
N3 U1 Li1 N5 -16.2(4) . . . . ?
U1 U1 Li1 N5 74.4(5) 2_666 . . . ?
O2 U1 Li1 C21 82.1(10) . . . . ?
O1 U1 Li1 C21 -99.4(9) . . . . ?
O1 U1 Li1 C21 90.6(9) 2_666 . . . ?
N1 U1 Li1 C21 -125.3(9) . . . . ?
N2 U1 Li1 C21 -62.0(9) . . . . ?
N8 U1 Li1 C21 166.8(9) . . . . ?
N3 U1 Li1 C21 4.9(9) . . . . ?
U1 U1 Li1 C21 95.5(9) 2_666 . . . ?
O2 U1 Li1 C14 -88.6(12) . . . . ?
O1 U1 Li1 C14 89.8(11) . . . . ?
O1 U1 Li1 C14 -80.1(11) 2_666 . . . ?
N1 U1 Li1 C14 64.0(11) . . . . ?
N2 U1 Li1 C14 127.3(11) . . . . ?
N8 U1 Li1 C14 -3.9(11) . . . . ?
N3 U1 Li1 C14 -165.9(11) . . . . ?
U1 U1 Li1 C14 -75.2(12) 2_666 . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         4.259
_refine_diff_density_min         -2.061
_refine_diff_density_rms         0.148
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p14024
_database_code_depnum_ccdc_archive 'CCDC 1046282'
_audit_update_record             
;
2015-01-29 deposited with the CCDC.
2015-02-23 downloaded from the CCDC.
;
_audit_creation_date             2014-08-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C59.39 H59.39 Li0.87 N11.48 O2 U, 5(C5 H5 N)'
_chemical_formula_sum            'C84.47 H84.47 Li0.87 N16.49 O2 U'
_chemical_formula_weight         1606.79
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C64 H64 Li1 N12 O2 U1'
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'
Li Li -0.0003 0.0001 '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'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   14.2782(5)
_cell_length_b                   24.4176(6)
_cell_length_c                   22.8717(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.634(3)
_cell_angle_gamma                90
_cell_volume                     7973.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18855
_cell_measurement_temperature    170.0
_cell_measurement_theta_max      29.0870
_cell_measurement_theta_min      3.7290
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.093
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3269
_exptl_crystal_size_max          0.9171
_exptl_crystal_size_mid          0.5792
_exptl_crystal_size_min          0.3542
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.0922
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            41408
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.020
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean 8.0521
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -90.00   21.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9205  -19.0000   60.0000 222

#__ type_ start__ end____ width___ exp.time_
  2 omega  -25.00   22.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9205  -99.0000    0.0000 94

#__ type_ start__ end____ width___ exp.time_
  3 omega  -89.00    1.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9205  -57.0000    0.0000 180

#__ type_ start__ end____ width___ exp.time_
  4 omega   34.00   98.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       21.6393  179.0000  150.0000 128

#__ type_ start__ end____ width___ exp.time_
  5 omega   32.00   98.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       21.6393 -179.0000    0.0000 132

#__ type_ start__ end____ width___ exp.time_
  6 omega    0.00   90.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       21.6393   57.0000  -90.0000 180

#__ type_ start__ end____ width___ exp.time_
  7 omega  -51.00   -1.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       21.6393  -38.0000  120.0000 100
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0488903000
_diffrn_orient_matrix_UB_12      -0.0050372000
_diffrn_orient_matrix_UB_13      0.0012450000
_diffrn_orient_matrix_UB_21      -0.0044907000
_diffrn_orient_matrix_UB_22      -0.0105102000
_diffrn_orient_matrix_UB_23      0.0287681000
_diffrn_orient_matrix_UB_31      -0.0074406000
_diffrn_orient_matrix_UB_32      -0.0265973000
_diffrn_orient_matrix_UB_33      -0.0115919000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                14162
_reflns_number_total             18020
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2008)'
_refine_diff_density_max         1.254
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.369(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     960
_refine_ls_number_reflns         18020
_refine_ls_number_restraints     76
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0513
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0431P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1026
_refine_special_details          
;
This structure has been modelled a disordered mix corresponding to the 
movement of U1A between two different sites. In the major component (U1A, 
occupancy approximately 87%) U1A is quite obviouly coordinatively saturated, 
the lithium site and various pyridine ligands were easily identified from a 
difference map. In the minor component (U1B, approximately 13%) there was no 
evidence whatsover from electron density maps to show the a corresponding 13% 
occupied O-Li(py)3 part of the structure. Although locating electron density 
pertaining to 13% of a lithium site is quite difficult to do, locating three 
13% occupied pyridine rings should be a much easier task yet there is no 
evidence at all in difference Fourier maps for the presence of this part of 
the compound. Oxo ligands were, however, easily identified as part of the 
minor component. The structure has thus been modelled with an apparently 
vacant U1B coordination site since there is no obvious chemically plasuible 
option indicated by electron density maps.

The structure was refined as an inversion twin.

#===============================================================================
The Following Improvement and Query ALERTS were generated - (Acta-Mode) <<<
#===============================================================================
     Format: alert-number_ALERT_alert-type_alert-level text

041_ALERT_1_C Calc. and Reported SumFormula    Strings  Differ     Please Check
068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...     Please Check
077_ALERT_4_C Unitcell contains non-integer number of atoms ..     Please Check

Consequence of disorder modelling as indicated above.

090_ALERT_3_C Poor Data / Parameter Ratio (Zmax > 18) ........       9.53 Note


220_ALERT_2_C Large Non-Solvent  C     Ueq(max)/Ueq(min) Range        3.6 Ratio
234_ALERT_4_C Large Hirshfeld Difference C55    --  C56     ..       0.24 Ang.
243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors of         N13 Check
243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors of         C63 Check
243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors of         N14 Check
243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors of         N15 Check
243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors of         N84 Check
243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors of         C1A Check
244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         C64 Check
244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         C67 Check
244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         C68 Check
244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         C73 Check
244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         C77 Check
244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         C80 Check
244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         C1B Check
244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         C85 Check
244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         C86 Check
250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....        2.7 Note
250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....        2.2 Note
342_ALERT_3_C Low Bond Precision on  C-C Bonds ...............     0.0176 Ang.

All of these are the result of many molecules of pyridine of crystallization
which show thermal motion higher than that of the atoms of the uranium complex.
This is perfectly normal for uncoordinated solvent molecules.

411_ALERT_2_C Short Inter H...H Contact  H50    ..  H69     ..       2.13 Ang.
411_ALERT_2_C Short Inter H...H Contact  H1A    ..  H59     ..       2.07 Ang.
411_ALERT_2_C Short Inter H...H Contact  H1B    ..  H17     ..       2.14 Ang.
413_ALERT_2_C Short Inter XH3 .. XHn     H42C   ..  H64     ..       2.05 Ang.

Noted.

#===============================================================================



;


_vrf_STRVA01_p14024              
;
PROBLEM:...
RESPONSE:... Please see the _refine_special_details section of the CIF for a
discussion of how this model was created and a response to some of the checkCIF
level C alerts.
;



_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C85-C86
 1.4 with sigma of 0.01
 U1B-O2B \\sim U1A-O2A
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C78, C79, C80, C81, C82, N16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N12, C58, C59, C60, C61, C62
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(H1)=Sof(H8)=Sof(U1B)=Sof(O2B)=1-FVAR(1)
 Sof(C43)=Sof(H43)=Sof(C44)=Sof(H44)=Sof(C45)=Sof(H45)=Sof(C46)=Sof(H46)=
 Sof(C47)=Sof(H47)=Sof(C48)=Sof(H48)=Sof(C49)=Sof(H49)=Sof(C50)=Sof(H50)=
 Sof(C51)=Sof(H51)=Sof(C52)=Sof(H52)=Sof(C53)=Sof(H53)=Sof(C54)=Sof(H54)=
 Sof(C55)=Sof(H55)=Sof(C56)=Sof(H56)=Sof(C57)=Sof(H57)=Sof(C58)=Sof(H58)=
 Sof(C59)=Sof(H59)=Sof(C60)=Sof(H60)=Sof(C61)=Sof(H61)=Sof(C62)=Sof(H62)=
 Sof(H4)=Sof(H5A)=Sof(N9)=Sof(N11)=Sof(N10)=Sof(N12)=Sof(O2A)=Sof(U1A)=Sof(Li1)=
 FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C7(H7), C12(H12), C14(H14), C16(H16), C17(H17),
 C23(H23), C24(H24), C26(H26), C28(H28), C33(H33), C35(H35), C37(H37), C38(H38),
  C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49),
 C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57),
  C58(H58), C59(H59), C60(H60), C61(H61), C62(H62), C68(H68), C69(H69),
 C70(H70), C71(H71), C72(H72), C83(H83), C1B(H1B), C1A(H1A), C86(H86), C85(H85),
  C82(H82), C81(H81), C80(H80), C79(H79), C78(H78), C77(H77), C76(H76),
 C75(H75), C74(H74), C73(H73), N1(H1), N4(H4), N5(H5A), N8(H8), C63(H63),
 C64(H64), C65(H65), C66(H66), C67(H67)
5.b Fitted hexagon refined as free rotating group:
 C83(C1B,C1A,C86,C85,N84), C82(C81,C80,C79,C78,N16), N13(C63,C64,C65,C66,C67)
5.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C41(H41A,H41B,H41C), C42(H42A,
 H42B,H42C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1634(6) 0.7406(3) 0.3745(4) 0.040(2) Uani 1 1 d . . . . .
C2 C 0.2474(7) 0.7467(4) 0.3451(5) 0.058(3) Uani 1 1 d . . . . .
H2 H 0.2609 0.7743 0.3171 0.069 Uiso 1 1 calc R . . . .
C3 C 0.3083(8) 0.7055(4) 0.3637(5) 0.064(3) Uani 1 1 d . . . . .
H3 H 0.3708 0.6996 0.3515 0.077 Uiso 1 1 calc R . . . .
C4 C 0.2581(6) 0.6745(4) 0.4041(4) 0.045(2) Uani 1 1 d . . . . .
C5 C 0.2869(6) 0.6311(4) 0.4409(4) 0.044(2) Uani 1 1 d . . . . .
H5 H 0.3486 0.6170 0.4373 0.053 Uiso 1 1 calc R . . . .
C6 C 0.2681(6) 0.5652(3) 0.5138(4) 0.041(2) Uani 1 1 d . . . . .
C7 C 0.3113(10) 0.5214(5) 0.4855(7) 0.047(4) Uani 1 1 d . . . . .
H7 H 0.3155 0.5204 0.4441 0.057 Uiso 1 1 calc R . . . .
C8 C 0.3493(7) 0.4779(4) 0.5207(5) 0.055(3) Uani 1 1 d . . . . .
C9 C 0.3998(13) 0.4299(6) 0.4910(9) 0.081(6) Uani 1 1 d . . . . .
H9A H 0.3874 0.4310 0.4488 0.121 Uiso 1 1 calc GR . . . .
H9B H 0.3767 0.3952 0.5070 0.121 Uiso 1 1 calc GR . . . .
H9C H 0.4673 0.4328 0.4984 0.121 Uiso 1 1 calc GR . . . .
C10 C 0.3382(7) 0.4784(4) 0.5813(5) 0.053(3) Uani 1 1 d . . . . .
C11 C 0.3782(10) 0.4330(4) 0.6196(5) 0.078(4) Uani 1 1 d . . . . .
H11A H 0.3421 0.3993 0.6132 0.118 Uiso 1 1 calc GR . . . .
H11B H 0.3745 0.4438 0.6607 0.118 Uiso 1 1 calc GR . . . .
H11C H 0.4438 0.4266 0.6094 0.118 Uiso 1 1 calc GR . . . .
C12 C 0.2919(7) 0.5224(4) 0.6063(5) 0.051(3) Uani 1 1 d . . . . .
H12 H 0.2845 0.5228 0.6476 0.062 Uiso 1 1 calc R . . . .
C13 C 0.2555(6) 0.5660(3) 0.5735(4) 0.043(2) Uani 1 1 d . . . . .
C14 C 0.2356(6) 0.6298(3) 0.6484(5) 0.045(2) Uani 1 1 d . . . . .
H14 H 0.2878 0.6137 0.6679 0.054 Uiso 1 1 calc R . . . .
C15 C 0.1876(6) 0.6741(3) 0.6756(4) 0.044(2) Uani 1 1 d . . . . .
C16 C 0.2025(7) 0.7001(4) 0.7278(5) 0.061(3) Uani 1 1 d . . . . .
H16 H 0.2490 0.6910 0.7562 0.074 Uiso 1 1 calc R . . . .
C17 C 0.1369(7) 0.7426(4) 0.7318(5) 0.063(3) Uani 1 1 d . . . . .
H17 H 0.1311 0.7678 0.7632 0.075 Uiso 1 1 calc R . . . .
C18 C 0.0829(6) 0.7411(3) 0.6823(4) 0.039(2) Uani 1 1 d . . . . .
C19 C 0.0007(7) 0.7765(3) 0.6636(4) 0.044(2) Uani 1 1 d . . . . .
C20 C -0.0136(7) 0.8230(4) 0.7080(5) 0.058(3) Uani 1 1 d . . . . .
H20A H -0.0269 0.8073 0.7465 0.087 Uiso 1 1 calc GR . . . .
H20B H -0.0663 0.8459 0.6953 0.087 Uiso 1 1 calc GR . . . .
H20C H 0.0434 0.8453 0.7105 0.087 Uiso 1 1 calc GR . . . .
C21 C 0.0174(9) 0.8006(4) 0.6016(5) 0.055(3) Uani 1 1 d . . . . .
H21A H 0.0715 0.8253 0.6030 0.083 Uiso 1 1 calc GR . . . .
H21B H -0.0382 0.8210 0.5888 0.083 Uiso 1 1 calc GR . . . .
H21C H 0.0295 0.7708 0.5741 0.083 Uiso 1 1 calc GR . . . .
C22 C -0.0868(6) 0.7422(3) 0.6616(4) 0.041(2) Uani 1 1 d . . . . .
C23 C -0.1650(7) 0.7431(4) 0.6970(5) 0.062(3) Uani 1 1 d . . . . .
H23 H -0.1755 0.7677 0.7285 0.074 Uiso 1 1 calc R . . . .
C24 C -0.2248(8) 0.7020(4) 0.6785(5) 0.067(3) Uani 1 1 d . . . . .
H24 H -0.2842 0.6937 0.6946 0.081 Uiso 1 1 calc R . . . .
C25 C -0.1832(7) 0.6751(4) 0.6327(4) 0.049(2) Uani 1 1 d . . . . .
C26 C -0.2143(7) 0.6309(4) 0.5972(4) 0.050(2) Uani 1 1 d . . . . .
H26 H -0.2736 0.6149 0.6048 0.060 Uiso 1 1 calc R . . . .
C27 C -0.1955(6) 0.5662(3) 0.5230(4) 0.039(2) Uani 1 1 d . . . . .
C28 C -0.2425(7) 0.5224(4) 0.5478(4) 0.050(3) Uani 1 1 d . . . . .
H28 H -0.2558 0.5233 0.5884 0.060 Uiso 1 1 calc R . . . .
C29 C -0.2710(7) 0.4770(4) 0.5149(5) 0.054(3) Uani 1 1 d . . . . .
C30 C -0.3199(9) 0.4300(4) 0.5452(6) 0.077(4) Uani 1 1 d . . . . .
H30A H -0.2810 0.3970 0.5429 0.115 Uiso 1 1 calc GR . . . .
H30B H -0.3805 0.4231 0.5260 0.115 Uiso 1 1 calc GR . . . .
H30C H -0.3299 0.4394 0.5863 0.115 Uiso 1 1 calc GR . . . .
C31 C -0.2557(7) 0.4772(4) 0.4546(5) 0.057(3) Uani 1 1 d . . . . .
C32 C -0.2883(14) 0.4320(7) 0.4165(8) 0.080(6) Uani 1 1 d . . . . .
H32A H -0.2628 0.3972 0.4310 0.119 Uiso 1 1 calc GR . . . .
H32B H -0.2669 0.4383 0.3765 0.119 Uiso 1 1 calc GR . . . .
H32C H -0.3569 0.4305 0.4167 0.119 Uiso 1 1 calc GR . . . .
C33 C -0.2083(10) 0.5207(5) 0.4281(7) 0.043(4) Uani 1 1 d . . . . .
H33 H -0.1975 0.5205 0.3872 0.051 Uiso 1 1 calc R . . . .
C34 C -0.1762(6) 0.5654(3) 0.4637(4) 0.038(2) Uani 1 1 d . . . . .
C35 C -0.1595(6) 0.6309(3) 0.3921(4) 0.040(2) Uani 1 1 d . . . . .
H35 H -0.2154 0.6169 0.3748 0.048 Uiso 1 1 calc R . . . .
C36 C -0.1115(6) 0.6763(3) 0.3645(4) 0.037(2) Uani 1 1 d . . . . .
C37 C -0.1390(6) 0.7071(4) 0.3154(4) 0.048(2) Uani 1 1 d . . . . .
H37 H -0.1918 0.7011 0.2906 0.058 Uiso 1 1 calc R . . . .
C38 C -0.0715(6) 0.7485(3) 0.3112(4) 0.044(2) Uani 1 1 d . . . . .
H38 H -0.0697 0.7764 0.2823 0.053 Uiso 1 1 calc R . . . .
C39 C -0.0086(6) 0.7413(3) 0.3562(4) 0.037(2) Uani 1 1 d . . . . .
C40 C 0.0768(6) 0.7754(3) 0.3725(4) 0.036(2) Uani 1 1 d . . . . .
C41 C 0.0609(7) 0.8009(3) 0.4334(4) 0.049(3) Uani 1 1 d . . . . .
H41A H 0.0499 0.7717 0.4619 0.074 Uiso 1 1 calc GR . . . .
H41B H 0.0063 0.8252 0.4317 0.074 Uiso 1 1 calc GR . . . .
H41C H 0.1164 0.8220 0.4452 0.074 Uiso 1 1 calc GR . . . .
C42 C 0.0886(9) 0.8224(4) 0.3281(5) 0.053(3) Uani 1 1 d . . . . .
H42A H 0.1466 0.8424 0.3368 0.079 Uiso 1 1 calc GR . . . .
H42B H 0.0352 0.8475 0.3307 0.079 Uiso 1 1 calc GR . . . .
H42C H 0.0914 0.8072 0.2885 0.079 Uiso 1 1 calc GR . . . .
C43 C 0.0363(8) 0.4995(3) 0.5106(5) 0.047(3) Uani 0.8696(14) 1 d . . P A 1
H43 H 0.0583 0.4935 0.4720 0.056 Uiso 0.8696(14) 1 calc R . P A 1
C44 C 0.0076(12) 0.4551(5) 0.5389(7) 0.086(5) Uani 0.8696(14) 1 d . . P A 1
H44 H 0.0071 0.4199 0.5212 0.103 Uiso 0.8696(14) 1 calc R . P A 1
C45 C -0.0220(11) 0.4634(5) 0.5967(6) 0.083(5) Uani 0.8696(14) 1 d . . P A 1
H45 H -0.0440 0.4335 0.6194 0.100 Uiso 0.8696(14) 1 calc R . P A 1
C46 C -0.0185(9) 0.5153(5) 0.6198(5) 0.059(3) Uani 0.8696(14) 1 d . . P A 1
H46 H -0.0358 0.5222 0.6591 0.070 Uiso 0.8696(14) 1 calc R . P A 1
C47 C 0.0115(10) 0.5576(5) 0.5833(7) 0.049(4) Uani 0.8696(14) 1 d . . P A 1
H47 H 0.0127 0.5939 0.5984 0.059 Uiso 0.8696(14) 1 calc R . P A 1
C48 C 0.0802(10) 0.6375(5) 0.2669(5) 0.060(3) Uani 0.8696(14) 1 d . . P A 1
H48 H 0.0547 0.6483 0.3034 0.072 Uiso 0.8696(14) 1 calc R . P A 1
C49 C 0.0916(11) 0.6773(5) 0.2248(6) 0.080(4) Uani 0.8696(14) 1 d . . P A 1
H49 H 0.0758 0.7143 0.2326 0.096 Uiso 0.8696(14) 1 calc R . P A 1
C50 C 0.1256(10) 0.6627(6) 0.1722(6) 0.077(4) Uani 0.8696(14) 1 d . . P A 1
H50 H 0.1335 0.6893 0.1424 0.092 Uiso 0.8696(14) 1 calc R . P A 1
C51 C 0.1482(11) 0.6099(7) 0.1626(7) 0.070(5) Uani 0.8696(14) 1 d . . P A 1
H51 H 0.1714 0.5985 0.1258 0.084 Uiso 0.8696(14) 1 calc R . P A 1
C52 C 0.1372(11) 0.5739(6) 0.2061(6) 0.086(5) Uani 0.8696(14) 1 d . . P A 1
H52 H 0.1550 0.5370 0.1992 0.103 Uiso 0.8696(14) 1 calc R . P A 1
C53 C 0.0442(10) 0.4304(5) 0.2733(6) 0.067(4) Uani 0.8696(14) 1 d . . P A 1
H53 H 0.0815 0.4453 0.2430 0.080 Uiso 0.8696(14) 1 calc R . P A 1
C54 C 0.0074(11) 0.3813(7) 0.2647(8) 0.070(5) Uani 0.8696(14) 1 d . . P A 1
H54 H 0.0198 0.3625 0.2293 0.084 Uiso 0.8696(14) 1 calc R . P A 1
C55 C -0.0447(12) 0.3586(7) 0.3029(10) 0.097(5) Uani 0.8696(14) 1 d . . P A 1
H55 H -0.0708 0.3233 0.2960 0.116 Uiso 0.8696(14) 1 calc R . P A 1
C56 C -0.0627(13) 0.3863(10) 0.3548(10) 0.117(7) Uani 0.8696(14) 1 d . . P A 1
H56 H -0.1007 0.3709 0.3844 0.140 Uiso 0.8696(14) 1 calc R . P A 1
C57 C -0.0216(11) 0.4385(8) 0.3612(7) 0.096(5) Uani 0.8696(14) 1 d . . P A 1
H57 H -0.0341 0.4585 0.3959 0.115 Uiso 0.8696(14) 1 calc R . P A 1
C58 C 0.3111(11) 0.5420(7) 0.3097(7) 0.087(4) Uani 0.8696(14) 1 d . . P A 1
H58 H 0.2956 0.5799 0.3092 0.104 Uiso 0.8696(14) 1 calc R . P A 1
C59 C 0.3992(14) 0.5276(10) 0.2942(9) 0.131(7) Uani 0.8696(14) 1 d . . P A 1
H59 H 0.4441 0.5545 0.2837 0.157 Uiso 0.8696(14) 1 calc R . P A 1
C60 C 0.4205(14) 0.4746(10) 0.2940(9) 0.126(6) Uani 0.8696(14) 1 d . . P A 1
H60 H 0.4804 0.4633 0.2809 0.151 Uiso 0.8696(14) 1 calc R . P A 1
C61 C 0.3571(12) 0.4356(8) 0.3126(8) 0.111(5) Uani 0.8696(14) 1 d . . P A 1
H61 H 0.3724 0.3979 0.3160 0.133 Uiso 0.8696(14) 1 calc R . P A 1
C62 C 0.2717(10) 0.4557(6) 0.3257(7) 0.085(5) Uani 0.8696(14) 1 d . . P A 1
H62 H 0.2248 0.4301 0.3365 0.103 Uiso 0.8696(14) 1 calc R . P A 1
C68 C 0.6629(12) 0.8386(7) 0.4685(8) 0.113(5) Uani 1 1 d . . . . .
H68 H 0.6129 0.8634 0.4606 0.136 Uiso 1 1 calc R . . . .
C69 C 0.6763(11) 0.8216(7) 0.5219(7) 0.111(6) Uani 1 1 d . . . . .
H69 H 0.6373 0.8337 0.5527 0.134 Uiso 1 1 calc R . . . .
C70 C 0.7460(11) 0.7868(7) 0.5321(6) 0.102(5) Uani 1 1 d . . . . .
H70 H 0.7567 0.7754 0.5713 0.123 Uiso 1 1 calc R . . . .
C71 C 0.8012(10) 0.7672(6) 0.4914(8) 0.091(4) Uani 1 1 d . . . . .
H71 H 0.8463 0.7398 0.5007 0.109 Uiso 1 1 calc R . . . .
C72 C 0.7930(13) 0.7859(8) 0.4381(9) 0.106(8) Uani 1 1 d . . . . .
H72 H 0.8365 0.7755 0.4090 0.127 Uiso 1 1 calc R . . . .
C83 C 0.5933(11) 0.6964(5) 0.4225(13) 0.205(15) Uani 1 1 d . . . . .
H83 H 0.6036 0.7336 0.4326 0.246 Uiso 1 1 calc R . . . .
C1B C 0.5619(12) 0.6828(8) 0.3666(11) 0.176(12) Uani 1 1 d G . . . .
H1B H 0.5509 0.7108 0.3385 0.212 Uiso 1 1 calc R . . . .
C1A C 0.5468(11) 0.6283(10) 0.3517(6) 0.184(12) Uani 1 1 d G . . . .
H1A H 0.5254 0.6190 0.3135 0.220 Uiso 1 1 calc R . . . .
C86 C 0.5629(9) 0.5873(6) 0.3928(8) 0.125(6) Uani 1 1 d DG . . . .
H86 H 0.5526 0.5501 0.3827 0.149 Uiso 1 1 calc R . . . .
C85 C 0.5942(8) 0.6009(8) 0.4487(7) 0.142(8) Uani 1 1 d DG . . . .
H85 H 0.6053 0.5729 0.4768 0.171 Uiso 1 1 calc R . . . .
N84 N 0.6094(9) 0.6554(10) 0.4636(8) 0.216(12) Uani 1 1 d G . . . .
C82 C 0.7803(13) 0.4778(5) 0.2476(6) 0.173(9) Uani 1 1 d . . . . .
H82 H 0.8018 0.4416 0.2551 0.208 Uiso 1 1 calc R . . . .
C81 C 0.8432(8) 0.5213(7) 0.2487(5) 0.157(7) Uani 1 1 d G . . . .
H81 H 0.9076 0.5148 0.2570 0.188 Uiso 1 1 calc R . . . .
C80 C 0.8117(10) 0.5742(6) 0.2377(6) 0.152(7) Uani 1 1 d G . . . .
H80 H 0.8547 0.6039 0.2384 0.183 Uiso 1 1 calc R . . . .
C79 C 0.7175(11) 0.5836(5) 0.2256(7) 0.183(9) Uani 1 1 d G . . . .
H79 H 0.6960 0.6198 0.2180 0.219 Uiso 1 1 calc R . . . .
C78 C 0.6547(8) 0.5402(8) 0.2245(6) 0.184(10) Uani 1 1 d G . . . .
H78 H 0.5903 0.5466 0.2162 0.221 Uiso 1 1 calc R . . . .
N16 N 0.6861(11) 0.4872(6) 0.2355(6) 0.187(7) Uani 1 1 d G . . . .
C77 C 0.4262(9) 0.8234(5) 0.5645(7) 0.084(4) Uani 1 1 d . . . . .
H77 H 0.4846 0.8416 0.5692 0.100 Uiso 1 1 calc R . . . .
C76 C 0.3976(16) 0.8068(9) 0.5129(9) 0.108(7) Uani 1 1 d . . . . .
H76 H 0.4321 0.8180 0.4797 0.129 Uiso 1 1 calc R . . . .
C75 C 0.3235(15) 0.7754(8) 0.5045(9) 0.103(7) Uani 1 1 d . . . . .
H75 H 0.3085 0.7616 0.4667 0.124 Uiso 1 1 calc R . . . .
C74 C 0.2683(9) 0.7631(5) 0.5521(9) 0.089(5) Uani 1 1 d . . . . .
H74 H 0.2143 0.7407 0.5476 0.106 Uiso 1 1 calc R . . . .
C73 C 0.2913(9) 0.7824(5) 0.6021(7) 0.089(4) Uani 1 1 d . . . . .
H73 H 0.2522 0.7747 0.6344 0.107 Uiso 1 1 calc R . . . .
N1 N 0.1700(5) 0.6961(3) 0.4103(3) 0.0405(18) Uani 1 1 d . . . . .
H1 H 0.1258 0.6836 0.4332 0.049 Uiso 0.1304(14) 1 calc R . P A 2
N2 N 0.2318(8) 0.6099(5) 0.4794(6) 0.041(3) Uani 1 1 d . . . . .
N3 N 0.2101(5) 0.6116(3) 0.5987(4) 0.045(2) Uani 1 1 d . . . . .
N4 N 0.1133(5) 0.6992(3) 0.6482(3) 0.0383(17) Uani 1 1 d . . . . .
H4 H 0.0891 0.6898 0.6141 0.046 Uiso 0.8696(14) 1 calc R . P A 1
N5 N -0.0987(5) 0.7001(3) 0.6238(3) 0.0390(17) Uani 1 1 d . . . . .
H5A H -0.0579 0.6902 0.5973 0.047 Uiso 0.8696(14) 1 calc R . P A 1
N6 N -0.1656(5) 0.6120(3) 0.5555(3) 0.0418(18) Uani 1 1 d . . . . .
N7 N -0.1278(8) 0.6094(4) 0.4391(5) 0.032(3) Uani 1 1 d . . . . .
N8 N -0.0314(5) 0.6967(2) 0.3881(3) 0.0350(16) Uani 1 1 d . . . . .
H8 H -0.0001 0.6834 0.4183 0.042 Uiso 0.1304(14) 1 calc R . P A 2
N9 N 0.0383(6) 0.5495(3) 0.5285(4) 0.038(2) Uani 0.8696(14) 1 d . . P A 1
N11 N 0.0329(7) 0.4612(4) 0.3222(4) 0.056(2) Uani 0.8696(14) 1 d . . P A 1
N13 N 0.4643(9) 0.6493(9) 0.5782(7) 0.219(13) Uani 1 1 d . . . . .
C63 C 0.4832(11) 0.6866(5) 0.6227(10) 0.205(14) Uani 1 1 d G . . . .
H63 H 0.4692 0.7243 0.6172 0.247 Uiso 1 1 calc R . . . .
C64 C 0.5226(11) 0.6688(6) 0.6751(8) 0.146(8) Uani 1 1 d G . . . .
H64 H 0.5355 0.6943 0.7055 0.175 Uiso 1 1 calc R . . . .
C65 C 0.5431(9) 0.6136(7) 0.6832(5) 0.121(6) Uani 1 1 d G . . . .
H65 H 0.5700 0.6014 0.7190 0.145 Uiso 1 1 calc R . . . .
C66 C 0.5241(8) 0.5763(4) 0.6387(7) 0.122(6) Uani 1 1 d G . . . .
H66 H 0.5381 0.5386 0.6442 0.146 Uiso 1 1 calc R . . . .
C67 C 0.4848(9) 0.5941(8) 0.5862(6) 0.118(7) Uani 1 1 d G . . . .
H67 H 0.4718 0.5686 0.5558 0.142 Uiso 1 1 calc R . . . .
N14 N 0.7170(17) 0.8225(8) 0.4242(8) 0.146(8) Uani 1 1 d . . . . .
N15 N 0.3704(11) 0.8140(5) 0.6114(7) 0.130(5) Uani 1 1 d . . . . .
N10 N 0.1021(8) 0.5865(4) 0.2600(5) 0.063(3) Uani 0.8696(14) 1 d . . P A 1
N12 N 0.2482(7) 0.5085(4) 0.3247(4) 0.058(2) Uani 0.8696(14) 1 d . . P A 1
O1 O 0.0387(4) 0.67841(19) 0.5226(3) 0.0395(14) Uani 1 1 d . . . . .
O2A O 0.0706(5) 0.5801(3) 0.3993(3) 0.0341(16) Uani 0.8696(14) 1 d . . P A 1
U1A U 0.05547(4) 0.63288(2) 0.45847(3) 0.02885(9) Uani 0.8696(14) 1 d . . P A 1
U1B U 0.01542(17) 0.63165(9) 0.57504(11) 0.0369(10) Uani 0.1304(14) 1 d . . P A
2
Li1 Li 0.1065(17) 0.5380(8) 0.3309(11) 0.043(6) Uani 0.8696(14) 1 d . . P A 1
O2B O 0.000(4) 0.5773(18) 0.632(2) 0.050(15) Uiso 0.1304(14) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.389(12) . ?
C1 C40 1.501(12) . ?
C1 N1 1.361(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.395(14) . ?
C3 H3 0.9500 . ?
C3 C4 1.397(12) . ?
C4 C5 1.412(12) . ?
C4 N1 1.373(11) . ?
C5 H5 0.9500 . ?
C5 N2 1.295(14) . ?
C6 C7 1.397(15) . ?
C6 C13 1.380(12) . ?
C6 N2 1.439(14) . ?
C7 H7 0.9500 . ?
C7 C8 1.435(17) . ?
C8 C9 1.539(16) . ?
C8 C10 1.397(14) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.519(13) . ?
C10 C12 1.388(12) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C13 1.401(12) . ?
C13 N3 1.414(11) . ?
C14 H14 0.9500 . ?
C14 C15 1.427(12) . ?
C14 N3 1.270(12) . ?
C15 C16 1.366(13) . ?
C15 N4 1.371(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.402(13) . ?
C17 H17 0.9500 . ?
C17 C18 1.363(14) . ?
C18 C19 1.515(12) . ?
C18 N4 1.360(10) . ?
C19 C20 1.539(12) . ?
C19 C21 1.556(14) . ?
C19 C22 1.505(13) . ?
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 C23 1.387(12) . ?
C22 N5 1.351(10) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(14) . ?
C24 H24 0.9500 . ?
C24 C25 1.376(12) . ?
C25 C26 1.419(12) . ?
C25 N5 1.370(11) . ?
C26 H26 0.9500 . ?
C26 N6 1.274(11) . ?
C27 C28 1.386(11) . ?
C27 C34 1.387(12) . ?
C27 N6 1.407(11) . ?
C28 H28 0.9500 . ?
C28 C29 1.398(13) . ?
C29 C30 1.516(12) . ?
C29 C31 1.399(14) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.480(19) . ?
C31 C33 1.399(15) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 0.9500 . ?
C33 C34 1.433(15) . ?
C34 N7 1.400(12) . ?
C35 H35 0.9500 . ?
C35 C36 1.452(11) . ?
C35 N7 1.274(15) . ?
C36 C37 1.403(12) . ?
C36 N8 1.354(10) . ?
C37 H37 0.9500 . ?
C37 C38 1.402(12) . ?
C38 H38 0.9500 . ?
C38 C39 1.370(12) . ?
C39 C40 1.519(12) . ?
C39 N8 1.354(9) . ?
C40 C41 1.544(11) . ?
C40 C42 1.544(12) . ?
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 H43 0.9500 . ?
C43 C44 1.330(14) . ?
C43 N9 1.289(11) . ?
C44 H44 0.9500 . ?
C44 C45 1.406(18) . ?
C45 H45 0.9500 . ?
C45 C46 1.375(17) . ?
C46 H46 0.9500 . ?
C46 C47 1.397(15) . ?
C47 H47 0.9500 . ?
C47 N9 1.329(17) . ?
C48 H48 0.9500 . ?
C48 C49 1.379(16) . ?
C48 N10 1.295(13) . ?
C49 H49 0.9500 . ?
C49 C50 1.350(17) . ?
C50 H50 0.9500 . ?
C50 C51 1.35(2) . ?
C51 H51 0.9500 . ?
C51 C52 1.34(2) . ?
C52 H52 0.9500 . ?
C52 N10 1.371(15) . ?
C53 H53 0.9500 . ?
C53 C54 1.323(19) . ?
C53 N11 1.359(14) . ?
C54 H54 0.9500 . ?
C54 C55 1.28(2) . ?
C55 H55 0.9500 . ?
C55 C56 1.39(3) . ?
C56 H56 0.9500 . ?
C56 C57 1.41(2) . ?
C57 H57 0.9500 . ?
C57 N11 1.314(18) . ?
C58 H58 0.9500 . ?
C58 C59 1.36(2) . ?
C58 N12 1.266(16) . ?
C59 H59 0.9500 . ?
C59 C60 1.33(3) . ?
C60 H60 0.9500 . ?
C60 C61 1.38(3) . ?
C61 H61 0.9500 . ?
C61 C62 1.351(19) . ?
C62 H62 0.9500 . ?
C62 N12 1.333(14) . ?
C68 H68 0.9500 . ?
C68 C69 1.304(19) . ?
C68 N14 1.34(2) . ?
C69 H69 0.9500 . ?
C69 C70 1.326(19) . ?
C70 H70 0.9500 . ?
C70 C71 1.317(17) . ?
C71 H71 0.9500 . ?
C71 C72 1.31(2) . ?
C72 H72 0.9500 . ?
C72 N14 1.44(3) . ?
C83 H83 0.9500 . ?
C83 C1B 1.3900 . ?
C83 N84 1.3900 . ?
C1B H1B 0.9500 . ?
C1B C1A 1.3900 . ?
C1A H1A 0.9500 . ?
C1A C86 1.3900 . ?
C86 H86 0.9500 . ?
C86 C85 1.3900 . ?
C85 H85 0.9500 . ?
C85 N84 1.3900 . ?
C82 H82 0.9500 . ?
C82 C81 1.3900 . ?
C82 N16 1.3900 . ?
C81 H81 0.9500 . ?
C81 C80 1.3900 . ?
C80 H80 0.9500 . ?
C80 C79 1.3900 . ?
C79 H79 0.9500 . ?
C79 C78 1.3900 . ?
C78 H78 0.9500 . ?
C78 N16 1.3900 . ?
C77 H77 0.9500 . ?
C77 C76 1.31(2) . ?
C77 N15 1.362(17) . ?
C76 H76 0.9500 . ?
C76 C75 1.32(3) . ?
C75 H75 0.9500 . ?
C75 C74 1.38(2) . ?
C74 H74 0.9500 . ?
C74 C73 1.278(19) . ?
C73 H73 0.9500 . ?
C73 N15 1.382(17) . ?
N1 H1 0.8800 . ?
N1 U1A 2.513(6) . ?
N2 U1A 2.618(12) . ?
N3 U1B 2.868(8) . ?
N4 H4 0.8800 . ?
N4 U1B 2.725(8) . ?
N5 H5A 0.8800 . ?
N5 U1B 2.595(7) . ?
N6 U1B 2.661(8) . ?
N7 U1A 2.710(11) . ?
N8 H8 0.8800 . ?
N8 U1A 2.551(7) . ?
N9 U1A 2.603(8) . ?
N11 Li1 2.16(2) . ?
N13 C63 1.3900 . ?
N13 C67 1.3900 . ?
C63 H63 0.9500 . ?
C63 C64 1.3900 . ?
C64 H64 0.9500 . ?
C64 C65 1.3900 . ?
C65 H65 0.9500 . ?
C65 C66 1.3900 . ?
C66 H66 0.9500 . ?
C66 C67 1.3900 . ?
C67 H67 0.9500 . ?
N10 Li1 2.01(3) . ?
N12 Li1 2.15(2) . ?
O1 U1A 1.858(5) . ?
O1 U1B 1.692(6) . ?
O2A U1A 1.884(6) . ?
O2A Li1 1.94(2) . ?
U1A Li1 3.802(19) . ?
U1B O2B 1.88(3) . ?

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
_geom_angle_publ_flag
C2 C1 C40 129.7(8) . . ?
N1 C1 C2 108.9(8) . . ?
N1 C1 C40 121.4(7) . . ?
C1 C2 H2 125.9 . . ?
C1 C2 C3 108.2(8) . . ?
C3 C2 H2 125.9 . . ?
C2 C3 H3 127.2 . . ?
C2 C3 C4 105.7(9) . . ?
C4 C3 H3 127.2 . . ?
C3 C4 C5 130.7(9) . . ?
N1 C4 C3 109.7(8) . . ?
N1 C4 C5 119.3(7) . . ?
C4 C5 H5 119.0 . . ?
N2 C5 C4 122.0(9) . . ?
N2 C5 H5 119.0 . . ?
C7 C6 N2 119.1(11) . . ?
C13 C6 C7 122.2(10) . . ?
C13 C6 N2 118.7(8) . . ?
C6 C7 H7 120.9 . . ?
C6 C7 C8 118.1(13) . . ?
C8 C7 H7 120.9 . . ?
C7 C8 C9 119.5(12) . . ?
C10 C8 C7 120.3(10) . . ?
C10 C8 C9 120.2(11) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 C11 121.3(9) . . ?
C12 C10 C8 118.4(9) . . ?
C12 C10 C11 120.3(10) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12 118.5 . . ?
C10 C12 C13 122.9(10) . . ?
C13 C12 H12 118.5 . . ?
C6 C13 C12 117.9(8) . . ?
C6 C13 N3 118.7(8) . . ?
C12 C13 N3 123.3(9) . . ?
C15 C14 H14 119.3 . . ?
N3 C14 H14 119.3 . . ?
N3 C14 C15 121.5(9) . . ?
C16 C15 C14 131.5(9) . . ?
C16 C15 N4 107.7(8) . . ?
N4 C15 C14 120.8(9) . . ?
C15 C16 H16 126.2 . . ?
C15 C16 C17 107.7(9) . . ?
C17 C16 H16 126.2 . . ?
C16 C17 H17 126.3 . . ?
C18 C17 C16 107.3(9) . . ?
C18 C17 H17 126.3 . . ?
C17 C18 C19 130.5(8) . . ?
N4 C18 C17 108.4(8) . . ?
N4 C18 C19 121.1(8) . . ?
C18 C19 C20 109.9(8) . . ?
C18 C19 C21 110.3(8) . . ?
C20 C19 C21 110.2(7) . . ?
C22 C19 C18 109.4(7) . . ?
C22 C19 C20 108.4(8) . . ?
C22 C19 C21 108.6(8) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C19 130.2(8) . . ?
N5 C22 C19 122.7(7) . . ?
N5 C22 C23 106.9(8) . . ?
C22 C23 H23 126.1 . . ?
C24 C23 C22 107.9(9) . . ?
C24 C23 H23 126.1 . . ?
C23 C24 H24 126.0 . . ?
C25 C24 C23 108.0(9) . . ?
C25 C24 H24 126.0 . . ?
C24 C25 C26 131.5(9) . . ?
N5 C25 C24 106.8(8) . . ?
N5 C25 C26 121.6(8) . . ?
C25 C26 H26 118.8 . . ?
N6 C26 C25 122.3(8) . . ?
N6 C26 H26 118.8 . . ?
C28 C27 C34 119.4(8) . . ?
C28 C27 N6 122.8(8) . . ?
C34 C27 N6 117.7(7) . . ?
C27 C28 H28 119.0 . . ?
C27 C28 C29 122.0(9) . . ?
C29 C28 H28 119.0 . . ?
C28 C29 C30 119.2(10) . . ?
C28 C29 C31 118.7(8) . . ?
C31 C29 C30 122.1(9) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 C32 121.7(10) . . ?
C33 C31 C29 120.7(10) . . ?
C33 C31 C32 117.5(12) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33 120.5 . . ?
C31 C33 C34 119.0(12) . . ?
C34 C33 H33 120.5 . . ?
C27 C34 C33 120.0(8) . . ?
C27 C34 N7 119.1(8) . . ?
N7 C34 C33 120.9(9) . . ?
C36 C35 H35 119.5 . . ?
N7 C35 H35 119.5 . . ?
N7 C35 C36 121.0(9) . . ?
C37 C36 C35 128.8(9) . . ?
N8 C36 C35 120.5(8) . . ?
N8 C36 C37 110.5(7) . . ?
C36 C37 H37 127.6 . . ?
C38 C37 C36 104.7(8) . . ?
C38 C37 H37 127.6 . . ?
C37 C38 H38 126.2 . . ?
C39 C38 C37 107.6(8) . . ?
C39 C38 H38 126.2 . . ?
C38 C39 C40 129.3(7) . . ?
N8 C39 C38 110.4(8) . . ?
N8 C39 C40 120.3(8) . . ?
C1 C40 C39 110.8(6) . . ?
C1 C40 C41 109.3(7) . . ?
C1 C40 C42 110.2(7) . . ?
C39 C40 C41 108.5(7) . . ?
C39 C40 C42 109.7(8) . . ?
C41 C40 C42 108.2(7) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 H43 115.7 . . ?
N9 C43 H43 115.7 . . ?
N9 C43 C44 128.5(11) . . ?
C43 C44 H44 122.0 . . ?
C43 C44 C45 116.0(12) . . ?
C45 C44 H44 122.0 . . ?
C44 C45 H45 120.6 . . ?
C46 C45 C44 118.9(11) . . ?
C46 C45 H45 120.6 . . ?
C45 C46 H46 121.2 . . ?
C45 C46 C47 117.6(12) . . ?
C47 C46 H46 121.2 . . ?
C46 C47 H47 118.5 . . ?
N9 C47 C46 123.1(13) . . ?
N9 C47 H47 118.5 . . ?
C49 C48 H48 117.9 . . ?
N10 C48 H48 117.9 . . ?
N10 C48 C49 124.2(11) . . ?
C48 C49 H49 120.6 . . ?
C50 C49 C48 118.9(12) . . ?
C50 C49 H49 120.6 . . ?
C49 C50 H50 120.4 . . ?
C51 C50 C49 119.2(13) . . ?
C51 C50 H50 120.4 . . ?
C50 C51 H51 120.8 . . ?
C52 C51 C50 118.4(13) . . ?
C52 C51 H51 120.8 . . ?
C51 C52 H52 117.7 . . ?
C51 C52 N10 124.6(13) . . ?
N10 C52 H52 117.7 . . ?
C54 C53 H53 117.5 . . ?
C54 C53 N11 125.0(13) . . ?
N11 C53 H53 117.5 . . ?
C53 C54 H54 119.2 . . ?
C55 C54 C53 121.6(16) . . ?
C55 C54 H54 119.2 . . ?
C54 C55 H55 120.5 . . ?
C54 C55 C56 119.0(16) . . ?
C56 C55 H55 120.5 . . ?
C55 C56 H56 121.7 . . ?
C55 C56 C57 116.6(15) . . ?
C57 C56 H56 121.7 . . ?
C56 C57 H57 118.0 . . ?
N11 C57 C56 124.1(14) . . ?
N11 C57 H57 118.0 . . ?
C59 C58 H58 117.7 . . ?
N12 C58 H58 117.8 . . ?
N12 C58 C59 124.5(18) . . ?
C58 C59 H59 121.1 . . ?
C60 C59 C58 118(2) . . ?
C60 C59 H59 121.1 . . ?
C59 C60 H60 119.4 . . ?
C59 C60 C61 121.2(19) . . ?
C61 C60 H60 119.4 . . ?
C60 C61 H61 122.8 . . ?
C62 C61 C60 114.5(18) . . ?
C62 C61 H61 122.8 . . ?
C61 C62 H62 117.4 . . ?
N12 C62 C61 125.1(16) . . ?
N12 C62 H62 117.4 . . ?
C69 C68 H68 118.9 . . ?
C69 C68 N14 122.3(17) . . ?
N14 C68 H68 118.9 . . ?
C68 C69 H69 120.9 . . ?
C68 C69 C70 118.2(13) . . ?
C70 C69 H69 120.9 . . ?
C69 C70 H70 117.9 . . ?
C71 C70 C69 124.2(16) . . ?
C71 C70 H70 117.9 . . ?
C70 C71 H71 120.5 . . ?
C72 C71 C70 118.9(16) . . ?
C72 C71 H71 120.5 . . ?
C71 C72 H72 120.6 . . ?
C71 C72 N14 118.8(15) . . ?
N14 C72 H72 120.6 . . ?
C1B C83 H83 120.0 . . ?
C1B C83 N84 120.0 . . ?
N84 C83 H83 120.0 . . ?
C83 C1B H1B 120.0 . . ?
C1A C1B C83 120.0 . . ?
C1A C1B H1B 120.0 . . ?
C1B C1A H1A 120.0 . . ?
C86 C1A C1B 120.0 . . ?
C86 C1A H1A 120.0 . . ?
C1A C86 H86 120.0 . . ?
C1A C86 C85 120.0 . . ?
C85 C86 H86 120.0 . . ?
C86 C85 H85 120.0 . . ?
N84 C85 C86 120.0 . . ?
N84 C85 H85 120.0 . . ?
C85 N84 C83 120.0 . . ?
C81 C82 H82 120.0 . . ?
C81 C82 N16 120.0 . . ?
N16 C82 H82 120.0 . . ?
C82 C81 H81 120.0 . . ?
C82 C81 C80 120.0 . . ?
C80 C81 H81 120.0 . . ?
C81 C80 H80 120.0 . . ?
C79 C80 C81 120.0 . . ?
C79 C80 H80 120.0 . . ?
C80 C79 H79 120.0 . . ?
C78 C79 C80 120.0 . . ?
C78 C79 H79 120.0 . . ?
C79 C78 H78 120.0 . . ?
C79 C78 N16 120.0 . . ?
N16 C78 H78 120.0 . . ?
C78 N16 C82 120.0 . . ?
C76 C77 H77 120.7 . . ?
C76 C77 N15 118.6(15) . . ?
N15 C77 H77 120.7 . . ?
C77 C76 H76 118.2 . . ?
C77 C76 C75 123.7(17) . . ?
C75 C76 H76 118.2 . . ?
C76 C75 H75 120.9 . . ?
C76 C75 C74 118.3(17) . . ?
C74 C75 H75 120.9 . . ?
C75 C74 H74 120.6 . . ?
C73 C74 C75 118.8(15) . . ?
C73 C74 H74 120.6 . . ?
C74 C73 H73 118.5 . . ?
C74 C73 N15 123.0(15) . . ?
N15 C73 H73 118.5 . . ?
C1 N1 C4 107.6(7) . . ?
C1 N1 H1 126.2 . . ?
C1 N1 U1A 135.5(6) . . ?
C4 N1 H1 126.2 . . ?
C4 N1 U1A 114.2(5) . . ?
C5 N2 C6 117.2(10) . . ?
C5 N2 U1A 112.4(9) . . ?
C6 N2 U1A 127.0(7) . . ?
C13 N3 U1B 120.3(6) . . ?
C14 N3 C13 120.8(8) . . ?
C14 N3 U1B 112.1(6) . . ?
C15 N4 H4 125.5 . . ?
C15 N4 U1B 113.5(5) . . ?
C18 N4 C15 108.9(8) . . ?
C18 N4 H4 125.5 . . ?
C18 N4 U1B 130.0(6) . . ?
C22 N5 C25 110.4(7) . . ?
C22 N5 H5A 124.8 . . ?
C22 N5 U1B 133.6(6) . . ?
C25 N5 H5A 124.8 . . ?
C25 N5 U1B 109.6(5) . . ?
C26 N6 C27 121.3(8) . . ?
C26 N6 U1B 110.2(6) . . ?
C27 N6 U1B 121.4(5) . . ?
C34 N7 U1A 125.2(8) . . ?
C35 N7 C34 118.8(10) . . ?
C35 N7 U1A 112.6(7) . . ?
C36 N8 C39 106.7(7) . . ?
C36 N8 H8 126.6 . . ?
C36 N8 U1A 115.5(5) . . ?
C39 N8 H8 126.6 . . ?
C39 N8 U1A 135.5(6) . . ?
C43 N9 C47 115.8(9) . . ?
C43 N9 U1A 123.2(7) . . ?
C47 N9 U1A 119.6(7) . . ?
C53 N11 Li1 119.7(11) . . ?
C57 N11 C53 113.7(12) . . ?
C57 N11 Li1 126.5(12) . . ?
C63 N13 C67 120.0 . . ?
N13 C63 H63 120.0 . . ?
C64 C63 N13 120.0 . . ?
C64 C63 H63 120.0 . . ?
C63 C64 H64 120.0 . . ?
C65 C64 C63 120.0 . . ?
C65 C64 H64 120.0 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 C64 120.0 . . ?
C66 C65 H65 120.0 . . ?
C65 C66 H66 120.0 . . ?
C65 C66 C67 120.0 . . ?
C67 C66 H66 120.0 . . ?
N13 C67 H67 120.0 . . ?
C66 C67 N13 120.0 . . ?
C66 C67 H67 120.0 . . ?
C68 N14 C72 117.2(18) . . ?
C77 N15 C73 117.2(14) . . ?
C48 N10 C52 114.7(11) . . ?
C48 N10 Li1 118.3(10) . . ?
C52 N10 Li1 125.8(10) . . ?
C58 N12 C62 116.8(13) . . ?
C58 N12 Li1 118.1(12) . . ?
C62 N12 Li1 124.1(11) . . ?
U1A O2A Li1 166.7(8) . . ?
N1 U1A N2 65.3(3) . . ?
N1 U1A N7 133.6(3) . . ?
N1 U1A N8 70.2(2) . . ?
N1 U1A N9 144.8(3) . . ?
N1 U1A Li1 84.6(4) . . ?
N2 U1A N7 155.41(17) . . ?
N2 U1A Li1 79.5(5) . . ?
N7 U1A Li1 86.5(4) . . ?
N8 U1A N2 134.9(3) . . ?
N8 U1A N7 64.2(3) . . ?
N8 U1A N9 144.8(3) . . ?
N8 U1A Li1 89.1(4) . . ?
N9 U1A N2 79.5(3) . . ?
N9 U1A N7 80.7(3) . . ?
N9 U1A Li1 90.9(4) . . ?
O1 U1A N1 93.9(2) . . ?
O1 U1A N2 96.7(3) . . ?
O1 U1A N7 97.1(3) . . ?
O1 U1A N8 93.8(2) . . ?
O1 U1A N9 88.2(2) . . ?
O1 U1A O2A 173.6(3) . . ?
O1 U1A Li1 176.1(4) . . ?
O2A U1A N1 91.4(3) . . ?
O2A U1A N2 82.3(3) . . ?
O2A U1A N7 81.7(3) . . ?
O2A U1A N8 91.3(3) . . ?
O2A U1A N9 85.4(3) . . ?
O2A U1A Li1 6.8(4) . . ?
N4 U1B N3 59.9(2) . . ?
N5 U1B N3 129.8(2) . . ?
N5 U1B N4 70.5(2) . . ?
N5 U1B N6 64.9(2) . . ?
N6 U1B N3 159.7(2) . . ?
N6 U1B N4 134.6(2) . . ?
O1 U1B N3 92.9(3) . . ?
O1 U1B N4 85.6(3) . . ?
O1 U1B N5 90.0(2) . . ?
O1 U1B N6 101.6(3) . . ?
O1 U1B O2B 175.0(18) . . ?
O2B U1B N3 82.4(18) . . ?
O2B U1B N4 93.6(18) . . ?
O2B U1B N5 94.4(18) . . ?
O2B U1B N6 82.5(18) . . ?
N11 Li1 U1A 120.2(9) . . ?
N10 Li1 N11 115.2(12) . . ?
N10 Li1 N12 99.5(11) . . ?
N10 Li1 U1A 104.8(7) . . ?
N12 Li1 N11 99.2(8) . . ?
N12 Li1 U1A 116.3(9) . . ?
O2A Li1 N11 113.7(12) . . ?
O2A Li1 N10 109.4(9) . . ?
O2A Li1 N12 119.1(12) . . ?
O2A Li1 U1A 6.6(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 0.7(13) . . . . ?
C2 C1 C40 C39 124.4(10) . . . . ?
C2 C1 C40 C41 -116.0(11) . . . . ?
C2 C1 C40 C42 2.8(14) . . . . ?
C2 C1 N1 C4 0.7(10) . . . . ?
C2 C1 N1 U1A -158.5(7) . . . . ?
C2 C3 C4 C5 -173.3(10) . . . . ?
C2 C3 C4 N1 -0.3(12) . . . . ?
C3 C4 C5 N2 174.3(12) . . . . ?
C3 C4 N1 C1 -0.3(11) . . . . ?
C3 C4 N1 U1A 163.9(7) . . . . ?
C4 C5 N2 C6 179.0(9) . . . . ?
C4 C5 N2 U1A 18.3(13) . . . . ?
C5 C4 N1 C1 173.7(8) . . . . ?
C5 C4 N1 U1A -22.2(11) . . . . ?
C6 C7 C8 C9 -178.3(12) . . . . ?
C6 C7 C8 C10 3.5(17) . . . . ?
C6 C13 N3 C14 -143.5(9) . . . . ?
C6 C13 N3 U1B 67.5(9) . . . . ?
C7 C6 C13 C12 3.2(15) . . . . ?
C7 C6 C13 N3 -179.3(10) . . . . ?
C7 C6 N2 C5 -49.4(16) . . . . ?
C7 C6 N2 U1A 108.0(11) . . . . ?
C7 C8 C10 C11 -179.7(12) . . . . ?
C7 C8 C10 C12 -1.5(16) . . . . ?
C8 C10 C12 C13 0.3(16) . . . . ?
C9 C8 C10 C11 2.2(17) . . . . ?
C9 C8 C10 C12 -179.7(12) . . . . ?
C10 C12 C13 C6 -1.1(15) . . . . ?
C10 C12 C13 N3 -178.5(9) . . . . ?
C11 C10 C12 C13 178.4(10) . . . . ?
C12 C13 N3 C14 33.9(14) . . . . ?
C12 C13 N3 U1B -115.2(9) . . . . ?
C13 C6 C7 C8 -4.4(17) . . . . ?
C13 C6 N2 C5 133.2(11) . . . . ?
C13 C6 N2 U1A -69.3(12) . . . . ?
C14 C15 C16 C17 177.4(10) . . . . ?
C14 C15 N4 C18 -177.6(8) . . . . ?
C14 C15 N4 U1B 29.5(10) . . . . ?
C15 C14 N3 C13 -176.9(8) . . . . ?
C15 C14 N3 U1B -25.5(10) . . . . ?
C15 C16 C17 C18 0.7(13) . . . . ?
C16 C15 N4 C18 1.0(10) . . . . ?
C16 C15 N4 U1B -151.9(7) . . . . ?
C16 C17 C18 C19 178.9(9) . . . . ?
C16 C17 C18 N4 0.0(12) . . . . ?
C17 C18 C19 C20 5.3(14) . . . . ?
C17 C18 C19 C21 127.0(11) . . . . ?
C17 C18 C19 C22 -113.6(11) . . . . ?
C17 C18 N4 C15 -0.6(10) . . . . ?
C17 C18 N4 U1B 146.4(7) . . . . ?
C18 C19 C22 C23 110.7(11) . . . . ?
C18 C19 C22 N5 -64.6(11) . . . . ?
C19 C18 N4 C15 -179.7(7) . . . . ?
C19 C18 N4 U1B -32.7(11) . . . . ?
C19 C22 C23 C24 -177.8(10) . . . . ?
C19 C22 N5 C25 178.1(8) . . . . ?
C19 C22 N5 U1B 30.3(12) . . . . ?
C20 C19 C22 C23 -9.1(14) . . . . ?
C20 C19 C22 N5 175.5(8) . . . . ?
C21 C19 C22 C23 -128.8(11) . . . . ?
C21 C19 C22 N5 55.9(11) . . . . ?
C22 C23 C24 C25 1.2(14) . . . . ?
C23 C22 N5 C25 1.8(11) . . . . ?
C23 C22 N5 U1B -146.0(7) . . . . ?
C23 C24 C25 C26 -178.6(11) . . . . ?
C23 C24 C25 N5 -0.1(13) . . . . ?
C24 C25 C26 N6 178.7(11) . . . . ?
C24 C25 N5 C22 -1.1(11) . . . . ?
C24 C25 N5 U1B 154.8(7) . . . . ?
C25 C26 N6 C27 176.4(9) . . . . ?
C25 C26 N6 U1B 25.5(12) . . . . ?
C26 C25 N5 C22 177.6(9) . . . . ?
C26 C25 N5 U1B -26.6(11) . . . . ?
C27 C28 C29 C30 178.5(10) . . . . ?
C27 C28 C29 C31 -3.4(16) . . . . ?
C27 C34 N7 C35 -131.9(10) . . . . ?
C27 C34 N7 U1A 70.3(11) . . . . ?
C28 C27 C34 C33 2.7(14) . . . . ?
C28 C27 C34 N7 -179.3(10) . . . . ?
C28 C27 N6 C26 -36.3(14) . . . . ?
C28 C27 N6 U1B 111.4(9) . . . . ?
C28 C29 C31 C32 -176.7(13) . . . . ?
C28 C29 C31 C33 3.5(16) . . . . ?
C29 C31 C33 C34 -0.6(19) . . . . ?
C30 C29 C31 C32 1.4(18) . . . . ?
C30 C29 C31 C33 -178.5(12) . . . . ?
C31 C33 C34 C27 -2.6(18) . . . . ?
C31 C33 C34 N7 179.5(11) . . . . ?
C32 C31 C33 C34 179.6(13) . . . . ?
C33 C34 N7 C35 46.0(15) . . . . ?
C33 C34 N7 U1A -111.7(11) . . . . ?
C34 C27 C28 C29 0.3(15) . . . . ?
C34 C27 N6 C26 144.0(9) . . . . ?
C34 C27 N6 U1B -68.3(9) . . . . ?
C35 C36 C37 C38 174.9(8) . . . . ?
C35 C36 N8 C39 -174.4(7) . . . . ?
C35 C36 N8 U1A 20.0(9) . . . . ?
C36 C35 N7 C34 -179.4(8) . . . . ?
C36 C35 N7 U1A -19.0(11) . . . . ?
C36 C37 C38 C39 -0.1(10) . . . . ?
C37 C36 N8 C39 2.2(9) . . . . ?
C37 C36 N8 U1A -163.4(6) . . . . ?
C37 C38 C39 C40 -178.6(8) . . . . ?
C37 C38 C39 N8 1.4(10) . . . . ?
C38 C39 C40 C1 -123.8(9) . . . . ?
C38 C39 C40 C41 116.1(10) . . . . ?
C38 C39 C40 C42 -1.9(13) . . . . ?
C38 C39 N8 C36 -2.2(9) . . . . ?
C38 C39 N8 U1A 159.1(6) . . . . ?
C40 C1 C2 C3 177.0(9) . . . . ?
C40 C1 N1 C4 -177.4(8) . . . . ?
C40 C1 N1 U1A 23.4(13) . . . . ?
C40 C39 N8 C36 177.8(7) . . . . ?
C40 C39 N8 U1A -20.9(12) . . . . ?
C43 C44 C45 C46 -1(2) . . . . ?
C44 C43 N9 C47 3(2) . . . . ?
C44 C43 N9 U1A -163.5(12) . . . . ?
C44 C45 C46 C47 2(2) . . . . ?
C45 C46 C47 N9 -2(2) . . . . ?
C46 C47 N9 C43 -0.8(19) . . . . ?
C46 C47 N9 U1A 166.0(11) . . . . ?
C48 C49 C50 C51 -1(2) . . . . ?
C49 C48 N10 C52 -1(2) . . . . ?
C49 C48 N10 Li1 167.2(14) . . . . ?
C49 C50 C51 C52 -1(2) . . . . ?
C50 C51 C52 N10 2(3) . . . . ?
C51 C52 N10 C48 -1(2) . . . . ?
C51 C52 N10 Li1 -167.8(15) . . . . ?
C53 C54 C55 C56 0(3) . . . . ?
C54 C53 N11 C57 -2(2) . . . . ?
C54 C53 N11 Li1 175.7(14) . . . . ?
C54 C55 C56 C57 0(3) . . . . ?
C55 C56 C57 N11 -1(3) . . . . ?
C56 C57 N11 C53 2(2) . . . . ?
C56 C57 N11 Li1 -175.3(15) . . . . ?
C58 C59 C60 C61 -4(3) . . . . ?
C59 C58 N12 C62 1(2) . . . . ?
C59 C58 N12 Li1 -168.0(16) . . . . ?
C59 C60 C61 C62 5(3) . . . . ?
C60 C61 C62 N12 -4(3) . . . . ?
C61 C62 N12 C58 1(2) . . . . ?
C61 C62 N12 Li1 168.8(15) . . . . ?
C68 C69 C70 C71 -2(3) . . . . ?
C69 C68 N14 C72 -1(3) . . . . ?
C69 C70 C71 C72 6(3) . . . . ?
C70 C71 C72 N14 -7(3) . . . . ?
C71 C72 N14 C68 5(3) . . . . ?
C83 C1B C1A C86 0.0 . . . . ?
C1B C83 N84 C85 0.0 . . . . ?
C1B C1A C86 C85 0.0 . . . . ?
C1A C86 C85 N84 0.0 . . . . ?
C86 C85 N84 C83 0.0 . . . . ?
N84 C83 C1B C1A 0.0 . . . . ?
C82 C81 C80 C79 0.0 . . . . ?
C81 C82 N16 C78 0.0 . . . . ?
C81 C80 C79 C78 0.0 . . . . ?
C80 C79 C78 N16 0.0 . . . . ?
C79 C78 N16 C82 0.0 . . . . ?
N16 C82 C81 C80 0.0 . . . . ?
C77 C76 C75 C74 6(3) . . . . ?
C76 C77 N15 C73 6(2) . . . . ?
C76 C75 C74 C73 0(3) . . . . ?
C75 C74 C73 N15 -2(2) . . . . ?
C74 C73 N15 C77 -1(2) . . . . ?
N1 C1 C2 C3 -0.9(12) . . . . ?
N1 C1 C40 C39 -57.9(11) . . . . ?
N1 C1 C40 C41 61.6(10) . . . . ?
N1 C1 C40 C42 -179.6(8) . . . . ?
N1 C4 C5 N2 1.9(15) . . . . ?
N2 C6 C7 C8 178.3(10) . . . . ?
N2 C6 C13 C12 -179.6(9) . . . . ?
N2 C6 C13 N3 -2.0(13) . . . . ?
N3 C14 C15 C16 -179.7(10) . . . . ?
N3 C14 C15 N4 -1.5(13) . . . . ?
N4 C15 C16 C17 -1.0(12) . . . . ?
N4 C18 C19 C20 -175.8(8) . . . . ?
N4 C18 C19 C21 -54.1(11) . . . . ?
N4 C18 C19 C22 65.3(10) . . . . ?
N5 C22 C23 C24 -1.8(12) . . . . ?
N5 C25 C26 N6 0.4(16) . . . . ?
N6 C27 C28 C29 -179.3(9) . . . . ?
N6 C27 C34 C33 -177.6(10) . . . . ?
N6 C27 C34 N7 0.3(13) . . . . ?
N7 C35 C36 C37 -175.4(10) . . . . ?
N7 C35 C36 N8 0.5(13) . . . . ?
N8 C36 C37 C38 -1.3(10) . . . . ?
N8 C39 C40 C1 56.1(10) . . . . ?
N8 C39 C40 C41 -63.9(9) . . . . ?
N8 C39 C40 C42 178.1(8) . . . . ?
N9 C43 C44 C45 -2(2) . . . . ?
N11 C53 C54 C55 1(3) . . . . ?
N13 C63 C64 C65 0.0 . . . . ?
C63 N13 C67 C66 0.0 . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 C67 0.0 . . . . ?
C65 C66 C67 N13 0.0 . . . . ?
C67 N13 C63 C64 0.0 . . . . ?
N14 C68 C69 C70 0(3) . . . . ?
N15 C77 C76 C75 -9(3) . . . . ?
N10 C48 C49 C50 2(2) . . . . ?
N12 C58 C59 C60 1(3) . . . . ?
Li1 O2A U1A N1 0(4) . . . . ?
Li1 O2A U1A N2 -65(4) . . . . ?
Li1 O2A U1A N7 134(4) . . . . ?
Li1 O2A U1A N8 71(4) . . . . ?
Li1 O2A U1A N9 -145(4) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2 0 -32 0.2490 -1.9286 0.0460 -32.0029 -0.1344 -0.9125 0.3841
2 0 32 0.2490 1.9286 -0.0460 32.0029 0.1344 0.9125 -0.3841
2 34 0 0.3053 2.0510 33.9204 0.0498 -0.0705 -0.3643 -0.9180
-2 -34 0 0.3053 -2.0510 -33.9204 -0.0498 0.0705 0.3643 0.9180
-18 -12 -3 0.1771 -18.0254 -11.8484 -3.0604 -0.8254 0.1174 0.4847
18 12 3 0.1771 18.0254 11.8484 3.0604 0.8254 -0.1174 -0.4847

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p13043
_database_code_depnum_ccdc_archive 'CCDC 1046283'
_audit_update_record             
;
2015-01-29 deposited with the CCDC.
2015-02-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H62 B0 N12 Na O2 U'
_chemical_formula_weight         1268.26

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'
Na Na 0.0362 0.0249 '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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C c'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   14.427(5)
_cell_length_b                   24.602(5)
_cell_length_c                   23.182(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.881(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     8227(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    11752
_cell_measurement_theta_min      3.4120
_cell_measurement_theta_max      28.4110

_exptl_crystal_description       hexagon
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.928
_exptl_crystal_size_mid          0.404
_exptl_crystal_size_min          0.234
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.024
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2548
_exptl_absorpt_coefficient_mu    2.016
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.53013
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1042
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            37697
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0926
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.11
_diffrn_reflns_theta_max         27.48
_reflns_number_total             17997
_reflns_number_gt                13051
_reflns_threshold_expression     >2σ(I)

_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_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_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    MERCURY
_computing_publication_material  ORTEP

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0972P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_number_reflns         17997
_refine_ls_number_parameters     581
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0646
_refine_ls_wR_factor_ref         0.1659
_refine_ls_wR_factor_gt          0.1538
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_restrained_S_all      0.991
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C39 C 0.1801(6) 0.2549(3) 0.2371(4) 0.040(2) Uani 1 1 d . . .
C38 C 0.2439(7) 0.2480(4) 0.2829(4) 0.055(3) Uani 1 1 d . . .
H38 H 0.2411 0.2210 0.3122 0.065 Uiso 1 1 calc R . .
C37 C 0.3111(7) 0.2871(5) 0.2778(4) 0.054(3) Uani 1 1 d . . .
H37 H 0.3641 0.2923 0.3020 0.065 Uiso 1 1 calc R . .
C36 C 0.2855(6) 0.3178(4) 0.2296(4) 0.042(2) Uani 1 1 d . . .
C35 C 0.3313(6) 0.3617(4) 0.2005(4) 0.042(2) Uani 1 1 d . . .
H35 H 0.3872 0.3759 0.2166 0.051 Uiso 1 1 calc R . .
C34 C 0.3518(6) 0.4277(4) 0.1302(4) 0.043(2) Uani 1 1 d . . .
C33 C 0.3790(12) 0.4702(7) 0.1618(7) 0.066(5) Uani 1 1 d . . .
H33 H 0.3665 0.4698 0.2019 0.079 Uiso 1 1 calc R . .
C31 C 0.4253(9) 0.5156(5) 0.1392(6) 0.077(4) Uani 1 1 d . . .
C32 C 0.4520(19) 0.5706(10) 0.1741(11) 0.160(12) Uani 1 1 d . . .
H32C H 0.4342 0.5668 0.2146 0.240 Uiso 1 1 calc R . .
H32B H 0.4191 0.6015 0.1568 0.240 Uiso 1 1 calc R . .
H32A H 0.5190 0.5768 0.1722 0.240 Uiso 1 1 calc R . .
C29 C 0.4459(8) 0.5148(5) 0.0819(6) 0.070(3) Uani 1 1 d . . .
C30 C 0.4926(11) 0.5654(6) 0.0519(7) 0.099(5) Uani 1 1 d . . .
H30A H 0.5014 0.5576 0.0109 0.148 Uiso 1 1 calc R . .
H30B H 0.5528 0.5727 0.0704 0.148 Uiso 1 1 calc R . .
H30C H 0.4525 0.5973 0.0559 0.148 Uiso 1 1 calc R . .
C28 C 0.4183(7) 0.4697(5) 0.0488(5) 0.066(3) Uani 1 1 d . . .
H28 H 0.4316 0.4690 0.0088 0.079 Uiso 1 1 calc R . .
C27 C 0.3724(6) 0.4261(4) 0.0730(4) 0.047(2) Uani 1 1 d . . .
C26 C 0.3879(7) 0.3626(4) -0.0005(5) 0.052(2) Uani 1 1 d . . .
H26 H 0.4464 0.3784 -0.0086 0.063 Uiso 1 1 calc R . .
C25 C 0.3550(7) 0.3185(5) -0.0358(4) 0.053(2) Uani 1 1 d . . .
C24 C 0.3922(8) 0.2918(5) -0.0824(5) 0.074(4) Uani 1 1 d . . .
H24 H 0.4496 0.2998 -0.1002 0.089 Uiso 1 1 calc R . .
C23 C 0.3311(8) 0.2516(5) -0.0983(5) 0.068(3) Uani 1 1 d . . .
H23 H 0.3392 0.2274 -0.1298 0.082 Uiso 1 1 calc R . .
C22 C 0.2570(6) 0.2513(4) -0.0624(3) 0.043(2) Uani 1 1 d . . .
C19 C 0.1708(7) 0.2184(3) -0.0626(4) 0.041(2) Uani 1 1 d . . .
C20 C 0.1551(11) 0.1928(7) 0.0015(5) 0.061(4) Uani 1 1 d . . .
H20A H 0.0985 0.1707 0.0012 0.091 Uiso 1 1 calc R . .
H20B H 0.1490 0.2223 0.0296 0.091 Uiso 1 1 calc R . .
H20C H 0.2083 0.1700 0.0123 0.091 Uiso 1 1 calc R . .
C21 C 0.1808(8) 0.1704(4) -0.1045(5) 0.063(3) Uani 1 1 d . . .
H21A H 0.1243 0.1483 -0.1041 0.094 Uiso 1 1 calc R . .
H21B H 0.2340 0.1480 -0.0926 0.094 Uiso 1 1 calc R . .
H21C H 0.1905 0.1842 -0.1436 0.094 Uiso 1 1 calc R . .
C18 C 0.0880(6) 0.2536(4) -0.0796(3) 0.039(2) Uani 1 1 d . . .
C17 C 0.0337(10) 0.2542(6) -0.1276(6) 0.080(4) Uani 1 1 d . . .
H17 H 0.0384 0.2298 -0.1593 0.096 Uiso 1 1 calc R . .
C16 C -0.0293(8) 0.2957(5) -0.1233(5) 0.068(3) Uani 1 1 d . . .
H16 H -0.0759 0.3048 -0.1510 0.082 Uiso 1 1 calc R . .
C15 C -0.0135(6) 0.3204(4) -0.0740(4) 0.043(2) Uani 1 1 d . . .
C14 C -0.0563(8) 0.3683(5) -0.0469(5) 0.064(3) Uani 1 1 d . . .
H14 H -0.1056 0.3860 -0.0670 0.076 Uiso 1 1 calc R . .
C13 C -0.0771(6) 0.4316(4) 0.0247(5) 0.048(2) Uani 1 1 d . . .
C12 C -0.1087(9) 0.4734(5) -0.0089(6) 0.076(4) Uani 1 1 d . . .
H12 H -0.0989 0.4736 -0.0493 0.091 Uiso 1 1 calc R . .
C10 C -0.1587(8) 0.5184(5) 0.0191(6) 0.069(3) Uani 1 1 d . . .
C11 C -0.1953(13) 0.5624(6) -0.0204(7) 0.112(6) Uani 1 1 d . . .
H11A H -0.1804 0.5534 -0.0604 0.168 Uiso 1 1 calc R . .
H11C H -0.1667 0.5972 -0.0099 0.168 Uiso 1 1 calc R . .
H11B H -0.2627 0.5651 -0.0166 0.168 Uiso 1 1 calc R . .
C8 C -0.1682(8) 0.5196(5) 0.0775(7) 0.073(4) Uani 1 1 d . . .
C9 C -0.2165(12) 0.5610(6) 0.1040(8) 0.087(6) Uani 1 1 d . . .
H9C H -0.2345 0.5883 0.0752 0.131 Uiso 1 1 calc R . .
H9A H -0.1770 0.5779 0.1337 0.131 Uiso 1 1 calc R . .
H9B H -0.2721 0.5462 0.1218 0.131 Uiso 1 1 calc R . .
C7 C -0.1306(10) 0.4771(5) 0.1081(7) 0.045(3) Uani 1 1 d U . .
H7 H -0.1342 0.4783 0.1490 0.054 Uiso 1 1 calc R . .
C6 C -0.0871(6) 0.4318(4) 0.0834(4) 0.044(2) Uani 1 1 d . . .
C5 C -0.1071(7) 0.3668(5) 0.1540(5) 0.057(3) Uani 1 1 d . . .
H5 H -0.1681 0.3806 0.1583 0.068 Uiso 1 1 calc R . .
C4 C -0.0797(7) 0.3231(5) 0.1904(4) 0.053(3) Uani 1 1 d . . .
C3 C -0.1288(8) 0.2943(6) 0.2306(5) 0.078(4) Uani 1 1 d . . .
H3 H -0.1899 0.3017 0.2431 0.093 Uiso 1 1 calc R . .
C2 C -0.0694(7) 0.2511(5) 0.2499(5) 0.059(3) Uani 1 1 d . . .
H2 H -0.0828 0.2240 0.2778 0.071 Uiso 1 1 calc R . .
C1 C 0.0115(7) 0.2572(4) 0.2193(4) 0.049(2) Uani 1 1 d . . .
C40 C 0.0977(6) 0.2207(3) 0.2214(4) 0.041(2) Uani 1 1 d . . .
C41 C 0.0804(12) 0.1795(8) 0.2690(7) 0.086(6) Uani 1 1 d . . .
H41A H 0.0266 0.1571 0.2586 0.129 Uiso 1 1 calc R . .
H41B H 0.0684 0.1987 0.3052 0.129 Uiso 1 1 calc R . .
H41C H 0.1350 0.1562 0.2740 0.129 Uiso 1 1 calc R . .
C42 C 0.1108(7) 0.1949(4) 0.1622(4) 0.053(2) Uani 1 1 d . . .
H42A H 0.1267 0.2232 0.1343 0.080 Uiso 1 1 calc R . .
H42B H 0.0532 0.1769 0.1499 0.080 Uiso 1 1 calc R . .
H42C H 0.1610 0.1681 0.1645 0.080 Uiso 1 1 calc R . .
C43 C 0.0888(7) 0.3556(4) 0.3277(4) 0.092(4) Uiso 1 1 d G . .
H43 H 0.1082 0.3455 0.2902 0.111 Uiso 1 1 calc R . .
N9 N 0.0722(7) 0.4099(4) 0.3405(4) 0.089(3) Uiso 1 1 d G . .
C44 C 0.0437(7) 0.4247(3) 0.3953(4) 0.112(5) Uiso 1 1 d G . .
H44 H 0.0324 0.4618 0.4040 0.135 Uiso 1 1 calc R . .
C45 C 0.0317(9) 0.3851(5) 0.4374(3) 0.103(5) Uiso 1 1 d G . .
H45 H 0.0123 0.3952 0.4748 0.124 Uiso 1 1 calc R . .
C46 C 0.0483(9) 0.3308(4) 0.4246(4) 0.110(5) Uiso 1 1 d G . .
H46 H 0.0401 0.3037 0.4533 0.132 Uiso 1 1 calc R . .
C47 C 0.0768(8) 0.3160(3) 0.3698(5) 0.121(6) Uiso 1 1 d G . .
H47 H 0.0881 0.2789 0.3610 0.145 Uiso 1 1 calc R . .
C48 C 0.1687(9) 0.4374(5) 0.0091(6) 0.069(4) Uani 1 1 d . . .
H48 H 0.1672 0.4018 -0.0068 0.083 Uiso 1 1 calc R . .
C49 C 0.1961(11) 0.4821(7) -0.0256(6) 0.093(5) Uani 1 1 d . . .
H49 H 0.2093 0.4776 -0.0653 0.111 Uiso 1 1 calc R . .
C50 C 0.2024(15) 0.5304(7) -0.0002(8) 0.122(7) Uani 1 1 d . . .
H50 H 0.2243 0.5605 -0.0217 0.147 Uiso 1 1 calc R . .
C51 C 0.1782(13) 0.5378(5) 0.0560(8) 0.108(6) Uani 1 1 d . . .
H51 H 0.1783 0.5731 0.0725 0.129 Uiso 1 1 calc R . .
C52 C 0.1545(10) 0.4948(5) 0.0869(5) 0.077(4) Uani 1 1 d . . .
H52 H 0.1441 0.5000 0.1269 0.092 Uiso 1 1 calc R . .
N13 N 0.1498(7) 0.5585(4) 0.2674(5) 0.105(4) Uiso 1 1 d G . .
C63 C 0.2032(8) 0.5856(5) 0.2271(4) 0.122(6) Uiso 1 1 d G . .
H63 H 0.2148 0.5693 0.1908 0.146 Uiso 1 1 calc R . .
C64 C 0.2396(9) 0.6366(5) 0.2399(5) 0.144(8) Uiso 1 1 d G . .
H64 H 0.2761 0.6551 0.2124 0.173 Uiso 1 1 calc R . .
C65 C 0.2226(9) 0.6605(4) 0.2930(6) 0.137(7) Uiso 1 1 d G . .
H65 H 0.2475 0.6953 0.3018 0.165 Uiso 1 1 calc R . .
C66 C 0.1692(9) 0.6334(4) 0.3333(4) 0.095(5) Uiso 1 1 d G . .
H66 H 0.1576 0.6498 0.3696 0.114 Uiso 1 1 calc R . .
C67 C 0.1328(8) 0.5824(4) 0.3205(4) 0.118(5) Uiso 1 1 d G . .
H67 H 0.0963 0.5639 0.3480 0.142 Uiso 1 1 calc R . .
N14 N -0.0736(9) 0.4994(8) 0.2774(6) 0.143(6) Uiso 1 1 d G . .
C69 C -0.1308(14) 0.4557(6) 0.2902(7) 0.172(9) Uiso 1 1 d G . .
H69 H -0.1078 0.4196 0.2875 0.206 Uiso 1 1 calc R . .
C70 C -0.2215(13) 0.4648(9) 0.3071(8) 0.232(14) Uiso 1 1 d G . .
H70 H -0.2606 0.4349 0.3158 0.278 Uiso 1 1 calc R . .
C71 C -0.2551(10) 0.5176(12) 0.3111(8) 0.31(2) Uiso 1 1 d G . .
H71 H -0.3172 0.5238 0.3226 0.369 Uiso 1 1 calc R . .
C72 C -0.1980(15) 0.5613(8) 0.2983(8) 0.205(12) Uiso 1 1 d G . .
H72 H -0.2210 0.5974 0.3011 0.246 Uiso 1 1 calc R . .
C73 C -0.1072(14) 0.5522(7) 0.2815(7) 0.184(10) Uiso 1 1 d G . .
H73 H -0.0682 0.5821 0.2727 0.221 Uiso 1 1 calc R . .
N8 N 0.2064(5) 0.2973(3) 0.2041(3) 0.0380(16) Uani 1 1 d . . .
N7 N 0.2991(9) 0.3822(6) 0.1538(5) 0.045(3) Uani 1 1 d . . .
N6 N 0.3424(6) 0.3808(3) 0.0402(4) 0.0492(19) Uani 1 1 d . . .
N5 N 0.2727(5) 0.2928(3) -0.0237(3) 0.0417(17) Uani 1 1 d . . .
H5A H 0.2357 0.3017 0.0046 0.050 Uiso 1 1 calc R . .
N4 N 0.0588(5) 0.2952(3) -0.0472(3) 0.0390(16) Uani 1 1 d . . .
H4A H 0.0830 0.3047 -0.0137 0.047 Uiso 1 1 calc R . .
N3 N -0.0318(5) 0.3864(3) 0.0002(3) 0.0423(17) Uani 1 1 d . . .
N2 N -0.0563(7) 0.3892(5) 0.1158(5) 0.035(3) Uani 1 1 d . . .
N1 N 0.0059(6) 0.3009(3) 0.1837(3) 0.0481(19) Uani 1 1 d . . .
N10 N 0.1443(7) 0.4454(4) 0.0660(4) 0.058(2) Uani 1 1 d . . .
O1 O 0.1373(4) 0.3156(2) 0.0709(2) 0.0351(13) Uani 1 1 d . . .
O2 O 0.1096(5) 0.4115(3) 0.1921(3) 0.0542(18) Uani 1 1 d . . .
U1 U 0.12264(3) 0.360398(10) 0.13379(3) 0.03697(9) Uani 1 1 d . . .
Na1A Na 0.1159(19) 0.4677(9) 0.2702(9) 0.087(4) Uani 0.385(18) 1 d P . .
Na1B Na 0.0632(13) 0.4677(6) 0.2564(6) 0.087(4) Uani 0.615(18) 1 d P . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C39 N8 1.353(11) . ?
C39 C38 1.404(13) . ?
C39 C40 1.497(12) . ?
C38 C37 1.374(15) . ?
C38 H38 0.9500 . ?
C37 C36 1.393(13) . ?
C37 H37 0.9500 . ?
C36 N8 1.373(11) . ?
C36 C35 1.439(13) . ?
C35 N7 1.276(15) . ?
C35 H35 0.9500 . ?
C34 C33 1.334(19) . ?
C34 C27 1.364(13) . ?
C34 N7 1.463(15) . ?
C33 C31 1.41(2) . ?
C33 H33 0.9500 . ?
C31 C29 1.367(18) . ?
C31 C32 1.62(2) . ?
C32 H32C 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32A 0.9800 . ?
C29 C28 1.404(16) . ?
C29 C30 1.581(16) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C28 C27 1.383(14) . ?
C28 H28 0.9500 . ?
C27 N6 1.415(12) . ?
C26 N6 1.242(13) . ?
C26 C25 1.436(15) . ?
C26 H26 0.9500 . ?
C25 N5 1.376(12) . ?
C25 C24 1.380(15) . ?
C24 C23 1.372(16) . ?
C24 H24 0.9500 . ?
C23 C22 1.365(14) . ?
C23 H23 0.9500 . ?
C22 N5 1.375(11) . ?
C22 C19 1.485(14) . ?
C19 C18 1.524(12) . ?
C19 C21 1.537(13) . ?
C19 C20 1.635(14) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C18 N4 1.339(11) . ?
C18 C17 1.352(14) . ?
C17 C16 1.371(17) . ?
C17 H17 0.9500 . ?
C16 C15 1.312(14) . ?
C16 H16 0.9500 . ?
C15 N4 1.356(11) . ?
C15 C14 1.475(15) . ?
C14 N3 1.226(14) . ?
C14 H14 0.9500 . ?
C13 C12 1.364(14) . ?
C13 C6 1.372(14) . ?
C13 N3 1.412(12) . ?
C12 C10 1.477(16) . ?
C12 H12 0.9500 . ?
C10 C8 1.363(18) . ?
C10 C11 1.509(16) . ?
C11 H11A 0.9800 . ?
C11 H11C 0.9800 . ?
C11 H11B 0.9800 . ?
C8 C7 1.370(18) . ?
C8 C9 1.384(19) . ?
C9 H9C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C7 C6 1.405(16) . ?
C7 H7 0.9500 . ?
C6 N2 1.359(14) . ?
C5 N2 1.283(16) . ?
C5 C4 1.419(15) . ?
C5 H5 0.9500 . ?
C4 N1 1.361(12) . ?
C4 C3 1.375(15) . ?
C3 C2 1.433(17) . ?
C3 H3 0.9500 . ?
C2 C1 1.384(13) . ?
C2 H2 0.9500 . ?
C1 N1 1.358(12) . ?
C1 C40 1.534(13) . ?
C40 C41 1.521(15) . ?
C40 C42 1.526(13) . ?
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 N9 1.3900 . ?
C43 C47 1.3900 . ?
C43 Na1A 3.09(3) . ?
C43 H43 0.9500 . ?
N9 C44 1.3900 . ?
N9 Na1A 2.26(2) . ?
N9 Na1B 2.415(16) . ?
C44 C45 1.3900 . ?
C44 H44 0.9500 . ?
C45 C46 1.3900 . ?
C45 H45 0.9500 . ?
C46 C47 1.3900 . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 N10 1.384(15) . ?
C48 C49 1.422(18) . ?
C48 H48 0.9500 . ?
C49 C50 1.33(2) . ?
C49 H49 0.9500 . ?
C50 C51 1.37(2) . ?
C50 H50 0.9500 . ?
C51 C52 1.327(16) . ?
C51 H51 0.9500 . ?
C52 N10 1.316(14) . ?
C52 H52 0.9500 . ?
N13 C63 1.3900 . ?
N13 C67 1.3900 . ?
N13 Na1A 2.29(3) . ?
N13 Na1B 2.571(17) . ?
C63 C64 1.3900 . ?
C63 H63 0.9500 . ?
C64 C65 1.3900 . ?
C64 H64 0.9500 . ?
C65 C66 1.3900 . ?
C65 H65 0.9500 . ?
C66 C67 1.3900 . ?
C66 H66 0.9500 . ?
C67 Na1A 3.06(3) . ?
C67 H67 0.9500 . ?
N14 C69 1.3900 . ?
N14 C73 1.3900 . ?
N14 Na1B 2.18(2) . ?
N14 Na1A 2.85(3) . ?
C69 C70 1.3900 . ?
C69 Na1B 2.93(3) . ?
C69 H69 0.9500 . ?
C70 C71 1.3900 . ?
C70 H70 0.9500 . ?
C71 C72 1.3900 . ?
C71 H71 0.9500 . ?
C72 C73 1.3900 . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
N8 U1 2.542(7) . ?
N7 U1 2.635(12) . ?
N5 H5A 0.8800 . ?
N4 H4A 0.8800 . ?
N2 U1 2.704(11) . ?
N1 U1 2.525(8) . ?
N10 U1 2.637(10) . ?
O1 U1 1.844(6) . ?
O2 U1 1.858(8) . ?
O2 Na1B 2.148(16) . ?
O2 Na1A 2.28(2) . ?
U1 Na1B 3.982(14) . ?
U1 Na1A 4.12(2) . ?
Na1A Na1B 0.82(2) . ?

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
_geom_angle_publ_flag
N8 C39 C38 109.6(8) . . ?
N8 C39 C40 121.7(7) . . ?
C38 C39 C40 128.6(8) . . ?
C37 C38 C39 107.7(8) . . ?
C37 C38 H38 126.1 . . ?
C39 C38 H38 126.1 . . ?
C38 C37 C36 105.7(8) . . ?
C38 C37 H37 127.1 . . ?
C36 C37 H37 127.1 . . ?
N8 C36 C37 110.8(8) . . ?
N8 C36 C35 117.2(8) . . ?
C37 C36 C35 131.7(9) . . ?
N7 C35 C36 122.1(9) . . ?
N7 C35 H35 119.0 . . ?
C36 C35 H35 119.0 . . ?
C33 C34 C27 119.3(11) . . ?
C33 C34 N7 123.0(11) . . ?
C27 C34 N7 117.7(9) . . ?
C34 C33 C31 123.7(15) . . ?
C34 C33 H33 118.1 . . ?
C31 C33 H33 118.1 . . ?
C29 C31 C33 117.6(12) . . ?
C29 C31 C32 116.4(13) . . ?
C33 C31 C32 126.0(15) . . ?
C31 C32 H32C 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32C C32 H32B 109.5 . . ?
C31 C32 H32A 109.5 . . ?
H32C C32 H32A 109.5 . . ?
H32B C32 H32A 109.5 . . ?
C31 C29 C28 118.6(10) . . ?
C31 C29 C30 121.1(12) . . ?
C28 C29 C30 120.1(12) . . ?
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 . . ?
C27 C28 C29 121.6(11) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 H28 119.2 . . ?
C34 C27 C28 119.1(10) . . ?
C34 C27 N6 118.4(8) . . ?
C28 C27 N6 122.5(10) . . ?
N6 C26 C25 122.1(9) . . ?
N6 C26 H26 119.0 . . ?
C25 C26 H26 119.0 . . ?
N5 C25 C24 106.8(9) . . ?
N5 C25 C26 120.6(9) . . ?
C24 C25 C26 132.5(10) . . ?
C23 C24 C25 107.3(10) . . ?
C23 C24 H24 126.4 . . ?
C25 C24 H24 126.4 . . ?
C22 C23 C24 110.2(10) . . ?
C22 C23 H23 124.9 . . ?
C24 C23 H23 124.9 . . ?
C23 C22 N5 105.8(9) . . ?
C23 C22 C19 131.6(9) . . ?
N5 C22 C19 122.5(8) . . ?
C22 C19 C18 110.1(7) . . ?
C22 C19 C21 109.6(8) . . ?
C18 C19 C21 110.8(7) . . ?
C22 C19 C20 109.6(8) . . ?
C18 C19 C20 109.5(8) . . ?
C21 C19 C20 107.2(9) . . ?
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 . . ?
N4 C18 C17 105.7(9) . . ?
N4 C18 C19 122.9(7) . . ?
C17 C18 C19 131.3(9) . . ?
C18 C17 C16 108.8(11) . . ?
C18 C17 H17 125.6 . . ?
C16 C17 H17 125.6 . . ?
C15 C16 C17 107.7(10) . . ?
C15 C16 H16 126.2 . . ?
C17 C16 H16 126.2 . . ?
C16 C15 N4 107.9(9) . . ?
C16 C15 C14 132.4(9) . . ?
N4 C15 C14 119.7(8) . . ?
N3 C14 C15 123.6(9) . . ?
N3 C14 H14 118.2 . . ?
C15 C14 H14 118.2 . . ?
C12 C13 C6 121.6(10) . . ?
C12 C13 N3 121.2(10) . . ?
C6 C13 N3 117.3(8) . . ?
C13 C12 C10 118.4(12) . . ?
C13 C12 H12 120.8 . . ?
C10 C12 H12 120.8 . . ?
C8 C10 C12 120.6(10) . . ?
C8 C10 C11 123.3(11) . . ?
C12 C10 C11 116.0(12) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11C C11 H11B 109.5 . . ?
C10 C8 C7 117.0(11) . . ?
C10 C8 C9 121.0(13) . . ?
C7 C8 C9 122.0(16) . . ?
C8 C9 H9C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
H9C C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9C C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C7 C6 124.8(14) . . ?
C8 C7 H7 117.6 . . ?
C6 C7 H7 117.6 . . ?
N2 C6 C13 120.5(9) . . ?
N2 C6 C7 122.0(11) . . ?
C13 C6 C7 117.5(10) . . ?
N2 C5 C4 125.5(10) . . ?
N2 C5 H5 117.3 . . ?
C4 C5 H5 117.3 . . ?
N1 C4 C3 110.4(10) . . ?
N1 C4 C5 118.7(9) . . ?
C3 C4 C5 130.6(10) . . ?
C4 C3 C2 106.4(10) . . ?
C4 C3 H3 126.8 . . ?
C2 C3 H3 126.8 . . ?
C1 C2 C3 105.3(9) . . ?
C1 C2 H2 127.4 . . ?
C3 C2 H2 127.4 . . ?
N1 C1 C2 110.8(9) . . ?
N1 C1 C40 121.6(8) . . ?
C2 C1 C40 127.6(9) . . ?
C39 C40 C41 109.7(9) . . ?
C39 C40 C42 110.0(8) . . ?
C41 C40 C42 113.6(10) . . ?
C39 C40 C1 108.6(7) . . ?
C41 C40 C1 105.7(10) . . ?
C42 C40 C1 109.0(7) . . ?
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 . . ?
N9 C43 C47 120.0 . . ?
N9 C43 Na1A 42.1(6) . . ?
C47 C43 Na1A 160.9(6) . . ?
N9 C43 H43 120.0 . . ?
C47 C43 H43 120.0 . . ?
Na1A C43 H43 78.3 . . ?
C43 N9 C44 120.0 . . ?
C43 N9 Na1A 113.6(8) . . ?
C44 N9 Na1A 125.8(8) . . ?
C43 N9 Na1B 113.7(6) . . ?
C44 N9 Na1B 124.9(6) . . ?
Na1A N9 Na1B 19.8(6) . . ?
C45 C44 N9 120.0 . . ?
C45 C44 H44 120.0 . . ?
N9 C44 H44 120.0 . . ?
C44 C45 C46 120.0 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 C47 120.0 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C46 C47 C43 120.0 . . ?
C46 C47 H47 120.0 . . ?
C43 C47 H47 120.0 . . ?
N10 C48 C49 120.4(13) . . ?
N10 C48 H48 119.8 . . ?
C49 C48 H48 119.8 . . ?
C50 C49 C48 117.4(14) . . ?
C50 C49 H49 121.3 . . ?
C48 C49 H49 121.3 . . ?
C49 C50 C51 121.6(13) . . ?
C49 C50 H50 119.2 . . ?
C51 C50 H50 119.2 . . ?
C52 C51 C50 118.8(13) . . ?
C52 C51 H51 120.6 . . ?
C50 C51 H51 120.6 . . ?
N10 C52 C51 124.4(13) . . ?
N10 C52 H52 117.8 . . ?
C51 C52 H52 117.8 . . ?
C63 N13 C67 120.0 . . ?
C63 N13 Na1A 127.5(8) . . ?
C67 N13 Na1A 110.3(8) . . ?
C63 N13 Na1B 128.6(7) . . ?
C67 N13 Na1B 111.3(7) . . ?
Na1A N13 Na1B 18.3(5) . . ?
N13 C63 C64 120.0 . . ?
N13 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
C65 C64 C63 120.0 . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C65 C66 120.0 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C67 C66 C65 120.0 . . ?
C67 C66 H66 120.0 . . ?
C65 C66 H66 120.0 . . ?
C66 C67 N13 120.0 . . ?
C66 C67 Na1A 160.2(7) . . ?
N13 C67 Na1A 44.5(6) . . ?
C66 C67 H67 120.0 . . ?
N13 C67 H67 120.0 . . ?
Na1A C67 H67 76.8 . . ?
C69 N14 C73 120.0 . . ?
C69 N14 Na1B 108.2(12) . . ?
C73 N14 Na1B 131.7(12) . . ?
C69 N14 Na1A 111.9(11) . . ?
C73 N14 Na1A 126.5(11) . . ?
Na1B N14 Na1A 11.0(6) . . ?
N14 C69 C70 120.0 . . ?
N14 C69 Na1B 45.0(8) . . ?
C70 C69 Na1B 164.9(8) . . ?
N14 C69 H69 120.0 . . ?
C70 C69 H69 120.0 . . ?
Na1B C69 H69 75.0 . . ?
C69 C70 C71 120.0 . . ?
C69 C70 H70 120.0 . . ?
C71 C70 H70 120.0 . . ?
C72 C71 C70 120.0 . . ?
C72 C71 H71 120.0 . . ?
C70 C71 H71 120.0 . . ?
C71 C72 C73 120.0 . . ?
C71 C72 H72 120.0 . . ?
C73 C72 H72 120.0 . . ?
C72 C73 N14 120.0 . . ?
C72 C73 H73 120.0 . . ?
N14 C73 H73 120.0 . . ?
C39 N8 C36 106.1(7) . . ?
C39 N8 U1 134.4(6) . . ?
C36 N8 U1 115.9(5) . . ?
C35 N7 C34 115.8(10) . . ?
C35 N7 U1 114.0(9) . . ?
C34 N7 U1 126.6(8) . . ?
C26 N6 C27 122.1(9) . . ?
C22 N5 C25 109.9(8) . . ?
C22 N5 H5A 125.0 . . ?
C25 N5 H5A 125.0 . . ?
C18 N4 C15 109.9(7) . . ?
C18 N4 H4A 125.1 . . ?
C15 N4 H4A 125.1 . . ?
C14 N3 C13 121.0(9) . . ?
C5 N2 C6 121.9(10) . . ?
C5 N2 U1 109.5(8) . . ?
C6 N2 U1 126.2(7) . . ?
C1 N1 C4 107.1(8) . . ?
C1 N1 U1 134.7(7) . . ?
C4 N1 U1 115.7(6) . . ?
C52 N10 C48 117.0(11) . . ?
C52 N10 U1 121.7(7) . . ?
C48 N10 U1 119.3(8) . . ?
U1 O2 Na1B 167.7(6) . . ?
U1 O2 Na1A 170.3(8) . . ?
Na1B O2 Na1A 21.1(6) . . ?
O1 U1 O2 174.2(3) . . ?
O1 U1 N1 95.8(2) . . ?
O2 U1 N1 89.0(3) . . ?
O1 U1 N8 94.8(2) . . ?
O2 U1 N8 89.9(3) . . ?
N1 U1 N8 70.5(2) . . ?
O1 U1 N7 98.0(3) . . ?
O2 U1 N7 80.9(4) . . ?
N1 U1 N7 133.4(3) . . ?
N8 U1 N7 64.1(3) . . ?
O1 U1 N10 89.2(3) . . ?
O2 U1 N10 85.0(3) . . ?
N1 U1 N10 144.9(3) . . ?
N8 U1 N10 143.7(3) . . ?
N7 U1 N10 79.6(4) . . ?
O1 U1 N2 99.0(3) . . ?
O2 U1 N2 80.1(3) . . ?
N1 U1 N2 65.2(3) . . ?
N8 U1 N2 134.6(3) . . ?
N7 U1 N2 153.0(2) . . ?
N10 U1 N2 79.7(3) . . ?
O1 U1 Na1B 171.9(3) . . ?
O2 U1 Na1B 6.6(4) . . ?
N1 U1 Na1B 84.5(3) . . ?
N8 U1 Na1B 93.0(3) . . ?
N7 U1 Na1B 87.6(4) . . ?
N10 U1 Na1B 85.9(3) . . ?
N2 U1 Na1B 73.8(4) . . ?
O1 U1 Na1A 174.0(4) . . ?
O2 U1 Na1A 5.4(4) . . ?
N1 U1 Na1A 89.8(4) . . ?
N8 U1 Na1A 85.2(4) . . ?
N7 U1 Na1A 76.6(5) . . ?
N10 U1 Na1A 87.4(4) . . ?
N2 U1 Na1A 85.2(4) . . ?
Na1B U1 Na1A 11.4(3) . . ?
Na1B Na1A N9 91(3) . . ?
Na1B Na1A O2 70(2) . . ?
N9 Na1A O2 100.5(10) . . ?
Na1B Na1A N13 101(3) . . ?
N9 Na1A N13 134.2(11) . . ?
O2 Na1A N13 125.2(10) . . ?
Na1B Na1A N14 31(2) . . ?
N9 Na1A N14 81.5(9) . . ?
O2 Na1A N14 100.7(10) . . ?
N13 Na1A N14 86.6(9) . . ?
Na1B Na1A C67 102(2) . . ?
N9 Na1A C67 109.1(8) . . ?
O2 Na1A C67 149.8(10) . . ?
N13 Na1A C67 25.2(3) . . ?
N14 Na1A C67 78.3(7) . . ?
Na1B Na1A C43 93(3) . . ?
N9 Na1A C43 24.3(3) . . ?
O2 Na1A C43 78.3(7) . . ?
N13 Na1A C43 155.8(10) . . ?
N14 Na1A C43 95.2(9) . . ?
C67 Na1A C43 131.9(8) . . ?
Na1B Na1A U1 75(2) . . ?
N9 Na1A U1 99.2(8) . . ?
O2 Na1A U1 4.4(4) . . ?
N13 Na1A U1 126.6(8) . . ?
N14 Na1A U1 104.7(8) . . ?
C67 Na1A U1 151.6(7) . . ?
C43 Na1A U1 76.3(5) . . ?
Na1A Na1B O2 89(2) . . ?
Na1A Na1B N14 138(3) . . ?
O2 Na1B N14 132.6(9) . . ?
Na1A Na1B N9 69(2) . . ?
O2 Na1B N9 99.6(7) . . ?
N14 Na1B N9 93.9(7) . . ?
Na1A Na1B N13 61(2) . . ?
O2 Na1B N13 118.2(7) . . ?
N14 Na1B N13 96.2(8) . . ?
N9 Na1B N13 114.3(7) . . ?
Na1A Na1B C69 141(2) . . ?
O2 Na1B C69 115.4(7) . . ?
N14 Na1B C69 26.7(4) . . ?
N9 Na1B C69 76.4(6) . . ?
N13 Na1B C69 121.7(7) . . ?
Na1A Na1B U1 94(2) . . ?
O2 Na1B U1 5.7(3) . . ?
N14 Na1B U1 126.9(7) . . ?
N9 Na1B U1 100.2(5) . . ?
N13 Na1B U1 122.5(6) . . ?
C69 Na1B U1 109.9(5) . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N8 C39 C38 C37 -0.1(12) . . . . ?
C40 C39 C38 C37 176.0(10) . . . . ?
C39 C38 C37 C36 1.3(12) . . . . ?
C38 C37 C36 N8 -2.0(12) . . . . ?
C38 C37 C36 C35 -175.2(10) . . . . ?
N8 C36 C35 N7 1.9(15) . . . . ?
C37 C36 C35 N7 174.7(12) . . . . ?
C27 C34 C33 C31 3(2) . . . . ?
N7 C34 C33 C31 -176.4(14) . . . . ?
C34 C33 C31 C29 -2(2) . . . . ?
C34 C33 C31 C32 174.3(18) . . . . ?
C33 C31 C29 C28 1(2) . . . . ?
C32 C31 C29 C28 -175.6(16) . . . . ?
C33 C31 C29 C30 176.4(14) . . . . ?
C32 C31 C29 C30 0(2) . . . . ?
C31 C29 C28 C27 -0.9(18) . . . . ?
C30 C29 C28 C27 -176.1(11) . . . . ?
C33 C34 C27 C28 -2.2(16) . . . . ?
N7 C34 C27 C28 177.0(10) . . . . ?
C33 C34 C27 N6 -179.7(12) . . . . ?
N7 C34 C27 N6 -0.5(14) . . . . ?
C29 C28 C27 C34 1.3(16) . . . . ?
C29 C28 C27 N6 178.7(10) . . . . ?
N6 C26 C25 N5 -3.2(16) . . . . ?
N6 C26 C25 C24 -179.9(12) . . . . ?
N5 C25 C24 C23 1.4(13) . . . . ?
C26 C25 C24 C23 178.4(12) . . . . ?
C25 C24 C23 C22 -1.2(15) . . . . ?
C24 C23 C22 N5 0.5(13) . . . . ?
C24 C23 C22 C19 176.6(10) . . . . ?
C23 C22 C19 C18 -109.2(12) . . . . ?
N5 C22 C19 C18 66.3(10) . . . . ?
C23 C22 C19 C21 12.9(14) . . . . ?
N5 C22 C19 C21 -171.6(8) . . . . ?
C23 C22 C19 C20 130.3(12) . . . . ?
N5 C22 C19 C20 -54.2(11) . . . . ?
C22 C19 C18 N4 -64.8(11) . . . . ?
C21 C19 C18 N4 173.8(9) . . . . ?
C20 C19 C18 N4 55.7(12) . . . . ?
C22 C19 C18 C17 110.3(12) . . . . ?
C21 C19 C18 C17 -11.1(15) . . . . ?
C20 C19 C18 C17 -129.2(12) . . . . ?
N4 C18 C17 C16 -1.2(14) . . . . ?
C19 C18 C17 C16 -176.9(11) . . . . ?
C18 C17 C16 C15 0.7(16) . . . . ?
C17 C16 C15 N4 0.2(14) . . . . ?
C17 C16 C15 C14 177.8(12) . . . . ?
C16 C15 C14 N3 -179.4(12) . . . . ?
N4 C15 C14 N3 -2.0(17) . . . . ?
C6 C13 C12 C10 -2.8(17) . . . . ?
N3 C13 C12 C10 177.7(10) . . . . ?
C13 C12 C10 C8 3.7(19) . . . . ?
C13 C12 C10 C11 -177.7(13) . . . . ?
C12 C10 C8 C7 -0.8(19) . . . . ?
C11 C10 C8 C7 -179.4(14) . . . . ?
C12 C10 C8 C9 -178.7(13) . . . . ?
C11 C10 C8 C9 3(2) . . . . ?
C10 C8 C7 C6 -3(2) . . . . ?
C9 C8 C7 C6 174.9(13) . . . . ?
C12 C13 C6 N2 178.9(11) . . . . ?
N3 C13 C6 N2 -1.6(14) . . . . ?
C12 C13 C6 C7 -0.6(15) . . . . ?
N3 C13 C6 C7 178.9(10) . . . . ?
C8 C7 C6 N2 -175.7(12) . . . . ?
C8 C7 C6 C13 3.8(19) . . . . ?
N2 C5 C4 N1 -2.7(17) . . . . ?
N2 C5 C4 C3 -176.6(13) . . . . ?
N1 C4 C3 C2 -0.3(14) . . . . ?
C5 C4 C3 C2 174.0(11) . . . . ?
C4 C3 C2 C1 -0.2(14) . . . . ?
C3 C2 C1 N1 0.7(13) . . . . ?
C3 C2 C1 C40 -177.8(10) . . . . ?
N8 C39 C40 C41 -175.1(11) . . . . ?
C38 C39 C40 C41 9.2(16) . . . . ?
N8 C39 C40 C42 59.3(11) . . . . ?
C38 C39 C40 C42 -116.4(11) . . . . ?
N8 C39 C40 C1 -60.0(11) . . . . ?
C38 C39 C40 C1 124.3(10) . . . . ?
N1 C1 C40 C39 58.2(11) . . . . ?
C2 C1 C40 C39 -123.5(11) . . . . ?
N1 C1 C40 C41 175.8(11) . . . . ?
C2 C1 C40 C41 -5.8(15) . . . . ?
N1 C1 C40 C42 -61.7(11) . . . . ?
C2 C1 C40 C42 116.6(11) . . . . ?
C47 C43 N9 C44 0.0 . . . . ?
Na1A C43 N9 C44 -171.6(10) . . . . ?
C47 C43 N9 Na1A 171.6(10) . . . . ?
C47 C43 N9 Na1B -166.7(8) . . . . ?
Na1A C43 N9 Na1B 21.7(6) . . . . ?
C43 N9 C44 C45 0.0 . . . . ?
Na1A N9 C44 C45 -170.5(11) . . . . ?
Na1B N9 C44 C45 165.1(8) . . . . ?
N9 C44 C45 C46 0.0 . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C45 C46 C47 C43 0.0 . . . . ?
N9 C43 C47 C46 0.0 . . . . ?
Na1A C43 C47 C46 17(2) . . . . ?
N10 C48 C49 C50 4(2) . . . . ?
C48 C49 C50 C51 -4(3) . . . . ?
C49 C50 C51 C52 5(3) . . . . ?
C50 C51 C52 N10 -6(3) . . . . ?
C67 N13 C63 C64 0.0 . . . . ?
Na1A N13 C63 C64 -161.2(11) . . . . ?
Na1B N13 C63 C64 175.6(10) . . . . ?
N13 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 C67 0.0 . . . . ?
C65 C66 C67 N13 0.0 . . . . ?
C65 C66 C67 Na1A 34.3(18) . . . . ?
C63 N13 C67 C66 0.0 . . . . ?
Na1A N13 C67 C66 164.2(10) . . . . ?
Na1B N13 C67 C66 -176.3(8) . . . . ?
C63 N13 C67 Na1A -164.2(10) . . . . ?
Na1B N13 C67 Na1A 19.5(6) . . . . ?
C73 N14 C69 C70 0.0 . . . . ?
Na1B N14 C69 C70 177.8(10) . . . . ?
Na1A N14 C69 C70 166.8(9) . . . . ?
C73 N14 C69 Na1B -177.8(10) . . . . ?
Na1A N14 C69 Na1B -11.0(6) . . . . ?
N14 C69 C70 C71 0.0 . . . . ?
Na1B C69 C70 C71 6(3) . . . . ?
C69 C70 C71 C72 0.0 . . . . ?
C70 C71 C72 C73 0.0 . . . . ?
C71 C72 C73 N14 0.0 . . . . ?
C69 N14 C73 C72 0.0 . . . . ?
Na1B N14 C73 C72 -177.3(12) . . . . ?
Na1A N14 C73 C72 -164.7(11) . . . . ?
C38 C39 N8 C36 -1.1(10) . . . . ?
C40 C39 N8 C36 -177.6(8) . . . . ?
C38 C39 N8 U1 -157.8(7) . . . . ?
C40 C39 N8 U1 25.8(13) . . . . ?
C37 C36 N8 C39 2.0(10) . . . . ?
C35 C36 N8 C39 176.2(8) . . . . ?
C37 C36 N8 U1 163.6(7) . . . . ?
C35 C36 N8 U1 -22.1(10) . . . . ?
C36 C35 N7 C34 178.3(9) . . . . ?
C36 C35 N7 U1 18.2(14) . . . . ?
C33 C34 N7 C35 -49.1(18) . . . . ?
C27 C34 N7 C35 131.7(11) . . . . ?
C33 C34 N7 U1 108.0(13) . . . . ?
C27 C34 N7 U1 -71.2(13) . . . . ?
C25 C26 N6 C27 -176.4(9) . . . . ?
C34 C27 N6 C26 -146.6(10) . . . . ?
C28 C27 N6 C26 35.9(16) . . . . ?
C23 C22 N5 C25 0.3(11) . . . . ?
C19 C22 N5 C25 -176.1(8) . . . . ?
C24 C25 N5 C22 -1.1(11) . . . . ?
C26 C25 N5 C22 -178.6(9) . . . . ?
C17 C18 N4 C15 1.4(11) . . . . ?
C19 C18 N4 C15 177.5(8) . . . . ?
C16 C15 N4 C18 -1.0(12) . . . . ?
C14 C15 N4 C18 -178.9(9) . . . . ?
C15 C14 N3 C13 -178.4(10) . . . . ?
C12 C13 N3 C14 -36.6(15) . . . . ?
C6 C13 N3 C14 143.9(11) . . . . ?
C4 C5 N2 C6 -178.6(11) . . . . ?
C4 C5 N2 U1 -15.2(14) . . . . ?
C13 C6 N2 C5 -131.6(12) . . . . ?
C7 C6 N2 C5 47.8(17) . . . . ?
C13 C6 N2 U1 67.8(13) . . . . ?
C7 C6 N2 U1 -112.7(11) . . . . ?
C2 C1 N1 C4 -0.9(11) . . . . ?
C40 C1 N1 C4 177.7(8) . . . . ?
C2 C1 N1 U1 159.5(7) . . . . ?
C40 C1 N1 U1 -22.0(14) . . . . ?
C3 C4 N1 C1 0.8(12) . . . . ?
C5 C4 N1 C1 -174.3(9) . . . . ?
C3 C4 N1 U1 -163.9(8) . . . . ?
C5 C4 N1 U1 21.0(12) . . . . ?
C51 C52 N10 C48 6(2) . . . . ?
C51 C52 N10 U1 170.3(13) . . . . ?
C49 C48 N10 C52 -4.9(18) . . . . ?
C49 C48 N10 U1 -169.3(10) . . . . ?
Na1B O2 U1 O1 99(3) . . . . ?
Na1A O2 U1 O1 -116(5) . . . . ?
Na1B O2 U1 N1 -47(3) . . . . ?
Na1A O2 U1 N1 98(4) . . . . ?
Na1B O2 U1 N8 -118(2) . . . . ?
Na1A O2 U1 N8 28(4) . . . . ?
Na1B O2 U1 N7 178(3) . . . . ?
Na1A O2 U1 N7 -36(4) . . . . ?
Na1B O2 U1 N10 98(2) . . . . ?
Na1A O2 U1 N10 -116(4) . . . . ?
Na1B O2 U1 N2 17(2) . . . . ?
Na1A O2 U1 N2 163(4) . . . . ?
Na1A O2 U1 Na1B 146(5) . . . . ?
Na1B O2 U1 Na1A -146(5) . . . . ?
C1 N1 U1 O1 84.2(9) . . . . ?
C4 N1 U1 O1 -116.6(7) . . . . ?
C1 N1 U1 O2 -99.0(9) . . . . ?
C4 N1 U1 O2 60.1(7) . . . . ?
C1 N1 U1 N8 -8.8(8) . . . . ?
C4 N1 U1 N8 150.4(7) . . . . ?
C1 N1 U1 N7 -22.5(11) . . . . ?
C4 N1 U1 N7 136.6(7) . . . . ?
C1 N1 U1 N10 -178.8(8) . . . . ?
C4 N1 U1 N10 -19.6(9) . . . . ?
C1 N1 U1 N2 -178.5(10) . . . . ?
C4 N1 U1 N2 -19.4(7) . . . . ?
C1 N1 U1 Na1B -103.9(9) . . . . ?
C4 N1 U1 Na1B 55.2(7) . . . . ?
C1 N1 U1 Na1A -93.7(9) . . . . ?
C4 N1 U1 Na1A 65.4(7) . . . . ?
C39 N8 U1 O1 -87.2(8) . . . . ?
C36 N8 U1 O1 117.8(6) . . . . ?
C39 N8 U1 O2 96.3(8) . . . . ?
C36 N8 U1 O2 -58.7(6) . . . . ?
C39 N8 U1 N1 7.3(8) . . . . ?
C36 N8 U1 N1 -147.7(7) . . . . ?
C39 N8 U1 N7 176.3(9) . . . . ?
C36 N8 U1 N7 21.3(6) . . . . ?
C39 N8 U1 N10 177.6(7) . . . . ?
C36 N8 U1 N10 22.6(8) . . . . ?
C39 N8 U1 N2 20.4(10) . . . . ?
C36 N8 U1 N2 -134.6(6) . . . . ?
C39 N8 U1 Na1B 90.5(8) . . . . ?
C36 N8 U1 Na1B -64.5(6) . . . . ?
C39 N8 U1 Na1A 98.8(9) . . . . ?
C36 N8 U1 Na1A -56.2(7) . . . . ?
C35 N7 U1 O1 -111.7(9) . . . . ?
C34 N7 U1 O1 90.9(10) . . . . ?
C35 N7 U1 O2 74.1(9) . . . . ?
C34 N7 U1 O2 -83.4(10) . . . . ?
C35 N7 U1 N1 -5.8(12) . . . . ?
C34 N7 U1 N1 -163.3(8) . . . . ?
C35 N7 U1 N8 -20.2(8) . . . . ?
C34 N7 U1 N8 -177.7(11) . . . . ?
C35 N7 U1 N10 160.6(10) . . . . ?
C34 N7 U1 N10 3.1(10) . . . . ?
C35 N7 U1 N2 119.9(10) . . . . ?
C34 N7 U1 N2 -37.6(18) . . . . ?
C35 N7 U1 Na1B 74.3(9) . . . . ?
C34 N7 U1 Na1B -83.1(10) . . . . ?
C35 N7 U1 Na1A 70.9(9) . . . . ?
C34 N7 U1 Na1A -86.6(10) . . . . ?
C52 N10 U1 O1 -170.1(10) . . . . ?
C48 N10 U1 O1 -6.5(9) . . . . ?
C52 N10 U1 O2 9.8(10) . . . . ?
C48 N10 U1 O2 173.4(8) . . . . ?
C52 N10 U1 N1 90.8(11) . . . . ?
C48 N10 U1 N1 -105.6(9) . . . . ?
C52 N10 U1 N8 -73.1(11) . . . . ?
C48 N10 U1 N8 90.5(9) . . . . ?
C52 N10 U1 N7 -71.9(10) . . . . ?
C48 N10 U1 N7 91.7(9) . . . . ?
C52 N10 U1 N2 90.6(10) . . . . ?
C48 N10 U1 N2 -105.8(9) . . . . ?
C52 N10 U1 Na1B 16.4(10) . . . . ?
C48 N10 U1 Na1B 180.0(9) . . . . ?
C52 N10 U1 Na1A 5.0(11) . . . . ?
C48 N10 U1 Na1A 168.6(9) . . . . ?
C5 N2 U1 O1 109.5(8) . . . . ?
C6 N2 U1 O1 -88.0(10) . . . . ?
C5 N2 U1 O2 -76.3(8) . . . . ?
C6 N2 U1 O2 86.2(10) . . . . ?
C5 N2 U1 N1 17.2(8) . . . . ?
C6 N2 U1 N1 179.7(11) . . . . ?
C5 N2 U1 N8 3.6(11) . . . . ?
C6 N2 U1 N8 166.1(8) . . . . ?
C5 N2 U1 N7 -122.3(10) . . . . ?
C6 N2 U1 N7 40.3(17) . . . . ?
C5 N2 U1 N10 -163.0(9) . . . . ?
C6 N2 U1 N10 -0.4(9) . . . . ?
C5 N2 U1 Na1B -74.3(8) . . . . ?
C6 N2 U1 Na1B 88.2(10) . . . . ?
C5 N2 U1 Na1A -74.8(9) . . . . ?
C6 N2 U1 Na1A 87.7(10) . . . . ?
C43 N9 Na1A Na1B 95(2) . . . . ?
C44 N9 Na1A Na1B -94(2) . . . . ?
C43 N9 Na1A O2 24.3(12) . . . . ?
C44 N9 Na1A O2 -164.7(7) . . . . ?
Na1B N9 Na1A O2 -70(2) . . . . ?
C43 N9 Na1A N13 -159.6(14) . . . . ?
C44 N9 Na1A N13 11(2) . . . . ?
Na1B N9 Na1A N13 106(3) . . . . ?
C43 N9 Na1A N14 123.7(7) . . . . ?
C44 N9 Na1A N14 -65.3(10) . . . . ?
Na1B N9 Na1A N14 29(2) . . . . ?
C43 N9 Na1A C67 -161.9(7) . . . . ?
C44 N9 Na1A C67 9.1(14) . . . . ?
Na1B N9 Na1A C67 104(3) . . . . ?
C44 N9 Na1A C43 171.0(10) . . . . ?
Na1B N9 Na1A C43 -95(2) . . . . ?
C43 N9 Na1A U1 20.1(9) . . . . ?
C44 N9 Na1A U1 -168.9(5) . . . . ?
Na1B N9 Na1A U1 -74(2) . . . . ?
U1 O2 Na1A Na1B -160(3) . . . . ?
U1 O2 Na1A N9 -73(5) . . . . ?
Na1B O2 Na1A N9 87(3) . . . . ?
U1 O2 Na1A N13 110(4) . . . . ?
Na1B O2 Na1A N13 -89(3) . . . . ?
U1 O2 Na1A N14 -156(4) . . . . ?
Na1B O2 Na1A N14 4.0(19) . . . . ?
U1 O2 Na1A C67 119(4) . . . . ?
Na1B O2 Na1A C67 -81(3) . . . . ?
U1 O2 Na1A C43 -63(4) . . . . ?
Na1B O2 Na1A C43 97(2) . . . . ?
Na1B O2 Na1A U1 160(3) . . . . ?
C63 N13 Na1A Na1B -101(3) . . . . ?
C67 N13 Na1A Na1B 97(2) . . . . ?
C63 N13 Na1A N9 157.5(13) . . . . ?
C67 N13 Na1A N9 -5(2) . . . . ?
Na1B N13 Na1A N9 -102(3) . . . . ?
C63 N13 Na1A O2 -27(2) . . . . ?
C67 N13 Na1A O2 170.1(12) . . . . ?
Na1B N13 Na1A O2 73(2) . . . . ?
C63 N13 Na1A N14 -127.9(8) . . . . ?
C67 N13 Na1A N14 69.4(8) . . . . ?
Na1B N13 Na1A N14 -27(2) . . . . ?
C63 N13 Na1A C67 162.7(10) . . . . ?
Na1B N13 Na1A C67 -97(2) . . . . ?
C63 N13 Na1A C43 137(3) . . . . ?
C67 N13 Na1A C43 -26(3) . . . . ?
Na1B N13 Na1A C43 -122(5) . . . . ?
C63 N13 Na1A U1 -22.1(17) . . . . ?
C67 N13 Na1A U1 175.2(8) . . . . ?
Na1B N13 Na1A U1 79(2) . . . . ?
C69 N14 Na1A Na1B 72(4) . . . . ?
C73 N14 Na1A Na1B -122(4) . . . . ?
C69 N14 Na1A N9 -34.2(10) . . . . ?
C73 N14 Na1A N9 131.5(9) . . . . ?
Na1B N14 Na1A N9 -107(4) . . . . ?
C69 N14 Na1A O2 64.9(10) . . . . ?
C73 N14 Na1A O2 -129.3(10) . . . . ?
Na1B N14 Na1A O2 -7(3) . . . . ?
C69 N14 Na1A N13 -169.9(8) . . . . ?
C73 N14 Na1A N13 -4.2(12) . . . . ?
Na1B N14 Na1A N13 118(4) . . . . ?
C69 N14 Na1A C67 -145.9(7) . . . . ?
C73 N14 Na1A C67 19.8(10) . . . . ?
Na1B N14 Na1A C67 142(4) . . . . ?
C69 N14 Na1A C43 -14.1(9) . . . . ?
C73 N14 Na1A C43 151.6(8) . . . . ?
Na1B N14 Na1A C43 -86(4) . . . . ?
C69 N14 Na1A U1 63.1(9) . . . . ?
C73 N14 Na1A U1 -131.1(9) . . . . ?
Na1B N14 Na1A U1 -9(4) . . . . ?
C66 C67 Na1A Na1B -133(3) . . . . ?
N13 C67 Na1A Na1B -89(2) . . . . ?
C66 C67 Na1A N9 132.0(17) . . . . ?
N13 C67 Na1A N9 176.1(15) . . . . ?
C66 C67 Na1A O2 -60(4) . . . . ?
N13 C67 Na1A O2 -16.2(19) . . . . ?
C66 C67 Na1A N13 -44(2) . . . . ?
C66 C67 Na1A N14 -151.5(18) . . . . ?
N13 C67 Na1A N14 -107.4(9) . . . . ?
C66 C67 Na1A C43 122.1(18) . . . . ?
N13 C67 Na1A C43 166.2(18) . . . . ?
C66 C67 Na1A U1 -52(3) . . . . ?
N13 C67 Na1A U1 -8.1(14) . . . . ?
N9 C43 Na1A Na1B -86(2) . . . . ?
C47 C43 Na1A Na1B -109(3) . . . . ?
C47 C43 Na1A N9 -23(3) . . . . ?
N9 C43 Na1A O2 -155.6(13) . . . . ?
C47 C43 Na1A O2 -178.4(16) . . . . ?
N9 C43 Na1A N13 38(3) . . . . ?
C47 C43 Na1A N13 15(5) . . . . ?
N9 C43 Na1A N14 -55.7(7) . . . . ?
C47 C43 Na1A N14 -78(2) . . . . ?
N9 C43 Na1A C67 23.2(9) . . . . ?
C47 C43 Na1A C67 0(3) . . . . ?
N9 C43 Na1A U1 -159.6(10) . . . . ?
C47 C43 Na1A U1 177.6(18) . . . . ?
O1 U1 Na1A Na1B 137(3) . . . . ?
O2 U1 Na1A Na1B 19(3) . . . . ?
N1 U1 Na1A Na1B -63(2) . . . . ?
N8 U1 Na1A Na1B -133(2) . . . . ?
N7 U1 Na1A Na1B 162(2) . . . . ?
N10 U1 Na1A Na1B 82(2) . . . . ?
N2 U1 Na1A Na1B 2(2) . . . . ?
O1 U1 Na1A N9 -134(3) . . . . ?
O2 U1 Na1A N9 107(5) . . . . ?
N1 U1 Na1A N9 25.7(8) . . . . ?
N8 U1 Na1A N9 -44.8(8) . . . . ?
N7 U1 Na1A N9 -109.3(9) . . . . ?
N10 U1 Na1A N9 170.7(8) . . . . ?
N2 U1 Na1A N9 90.8(8) . . . . ?
Na1B U1 Na1A N9 88(3) . . . . ?
O1 U1 Na1A O2 118(5) . . . . ?
N1 U1 Na1A O2 -82(4) . . . . ?
N8 U1 Na1A O2 -152(4) . . . . ?
N7 U1 Na1A O2 143(4) . . . . ?
N10 U1 Na1A O2 63(4) . . . . ?
N2 U1 Na1A O2 -17(4) . . . . ?
Na1B U1 Na1A O2 -19(3) . . . . ?
O1 U1 Na1A N13 45(4) . . . . ?
O2 U1 Na1A N13 -73(4) . . . . ?
N1 U1 Na1A N13 -154.6(12) . . . . ?
N8 U1 Na1A N13 134.9(12) . . . . ?
N7 U1 Na1A N13 70.4(12) . . . . ?
N10 U1 Na1A N13 -9.6(12) . . . . ?
N2 U1 Na1A N13 -89.5(12) . . . . ?
Na1B U1 Na1A N13 -92(3) . . . . ?
O1 U1 Na1A N14 142(3) . . . . ?
O2 U1 Na1A N14 24(4) . . . . ?
N1 U1 Na1A N14 -57.9(7) . . . . ?
N8 U1 Na1A N14 -128.3(7) . . . . ?
N7 U1 Na1A N14 167.2(8) . . . . ?
N10 U1 Na1A N14 87.2(7) . . . . ?
N2 U1 Na1A N14 7.3(7) . . . . ?
Na1B U1 Na1A N14 4.8(19) . . . . ?
O1 U1 Na1A C67 50(5) . . . . ?
O2 U1 Na1A C67 -69(4) . . . . ?
N1 U1 Na1A C67 -150.4(19) . . . . ?
N8 U1 Na1A C67 139.2(19) . . . . ?
N7 U1 Na1A C67 74.7(19) . . . . ?
N10 U1 Na1A C67 -5.3(19) . . . . ?
N2 U1 Na1A C67 -85.2(19) . . . . ?
Na1B U1 Na1A C67 -88(3) . . . . ?
O1 U1 Na1A C43 -126(3) . . . . ?
O2 U1 Na1A C43 116(5) . . . . ?
N1 U1 Na1A C43 34.0(5) . . . . ?
N8 U1 Na1A C43 -36.5(5) . . . . ?
N7 U1 Na1A C43 -101.0(6) . . . . ?
N10 U1 Na1A C43 179.1(5) . . . . ?
N2 U1 Na1A C43 99.1(5) . . . . ?
Na1B U1 Na1A C43 97(3) . . . . ?
N9 Na1A Na1B O2 -100.9(7) . . . . ?
N13 Na1A Na1B O2 123.7(10) . . . . ?
N14 Na1A Na1B O2 -172(4) . . . . ?
C67 Na1A Na1B O2 149.4(8) . . . . ?
C43 Na1A Na1B O2 -76.6(7) . . . . ?
U1 Na1A Na1B O2 -1.5(2) . . . . ?
N9 Na1A Na1B N14 71(4) . . . . ?
O2 Na1A Na1B N14 172(4) . . . . ?
N13 Na1A Na1B N14 -64(4) . . . . ?
C67 Na1A Na1B N14 -38(4) . . . . ?
C43 Na1A Na1B N14 96(3) . . . . ?
U1 Na1A Na1B N14 171(4) . . . . ?
O2 Na1A Na1B N9 100.9(7) . . . . ?
N13 Na1A Na1B N9 -135.5(15) . . . . ?
N14 Na1A Na1B N9 -71(4) . . . . ?
C67 Na1A Na1B N9 -109.8(13) . . . . ?
C43 Na1A Na1B N9 24.3(3) . . . . ?
U1 Na1A Na1B N9 99.3(7) . . . . ?
N9 Na1A Na1B N13 135.5(15) . . . . ?
O2 Na1A Na1B N13 -123.7(10) . . . . ?
N14 Na1A Na1B N13 64(4) . . . . ?
C67 Na1A Na1B N13 25.7(5) . . . . ?
C43 Na1A Na1B N13 159.7(15) . . . . ?
U1 Na1A Na1B N13 -125.2(9) . . . . ?
N9 Na1A Na1B C69 30(4) . . . . ?
O2 Na1A Na1B C69 131(4) . . . . ?
N13 Na1A Na1B C69 -106(3) . . . . ?
N14 Na1A Na1B C69 -42(2) . . . . ?
C67 Na1A Na1B C69 -80(4) . . . . ?
C43 Na1A Na1B C69 54(4) . . . . ?
U1 Na1A Na1B C69 129(4) . . . . ?
N9 Na1A Na1B U1 -99.3(7) . . . . ?
O2 Na1A Na1B U1 1.5(2) . . . . ?
N13 Na1A Na1B U1 125.2(9) . . . . ?
N14 Na1A Na1B U1 -171(4) . . . . ?
C67 Na1A Na1B U1 150.9(7) . . . . ?
C43 Na1A Na1B U1 -75.1(7) . . . . ?
U1 O2 Na1B Na1A 165(2) . . . . ?
U1 O2 Na1B N14 -8(3) . . . . ?
Na1A O2 Na1B N14 -173(3) . . . . ?
U1 O2 Na1B N9 96(3) . . . . ?
Na1A O2 Na1B N9 -69(2) . . . . ?
U1 O2 Na1B N13 -140(2) . . . . ?
Na1A O2 Na1B N13 56(2) . . . . ?
U1 O2 Na1B C69 17(3) . . . . ?
Na1A O2 Na1B C69 -148(3) . . . . ?
Na1A O2 Na1B U1 -165(2) . . . . ?
C69 N14 Na1B Na1A -112(4) . . . . ?
C73 N14 Na1B Na1A 66(4) . . . . ?
C69 N14 Na1B O2 58.0(13) . . . . ?
C73 N14 Na1B O2 -124.5(12) . . . . ?
Na1A N14 Na1B O2 170(5) . . . . ?
C69 N14 Na1B N9 -48.8(9) . . . . ?
C73 N14 Na1B N9 128.7(10) . . . . ?
Na1A N14 Na1B N9 63(4) . . . . ?
C69 N14 Na1B N13 -163.8(7) . . . . ?
C73 N14 Na1B N13 13.7(12) . . . . ?
Na1A N14 Na1B N13 -52(4) . . . . ?
C73 N14 Na1B C69 177.5(11) . . . . ?
Na1A N14 Na1B C69 112(4) . . . . ?
C69 N14 Na1B U1 57.0(10) . . . . ?
C73 N14 Na1B U1 -125.5(10) . . . . ?
Na1A N14 Na1B U1 169(5) . . . . ?
C43 N9 Na1B Na1A -94(2) . . . . ?
C44 N9 Na1B Na1A 100(2) . . . . ?
C43 N9 Na1B O2 -9.5(9) . . . . ?
C44 N9 Na1B O2 -175.5(6) . . . . ?
Na1A N9 Na1B O2 85(2) . . . . ?
C43 N9 Na1B N14 124.9(7) . . . . ?
C44 N9 Na1B N14 -41.1(10) . . . . ?
Na1A N9 Na1B N14 -141(3) . . . . ?
C43 N9 Na1B N13 -136.6(7) . . . . ?
C44 N9 Na1B N13 57.4(11) . . . . ?
Na1A N9 Na1B N13 -42(2) . . . . ?
C43 N9 Na1B C69 104.5(6) . . . . ?
C44 N9 Na1B C69 -61.5(7) . . . . ?
Na1A N9 Na1B C69 -161(3) . . . . ?
C43 N9 Na1B U1 -3.8(7) . . . . ?
C44 N9 Na1B U1 -169.7(5) . . . . ?
Na1A N9 Na1B U1 91(2) . . . . ?
C63 N13 Na1B Na1A 94(3) . . . . ?
C67 N13 Na1B Na1A -90(3) . . . . ?
C63 N13 Na1B O2 23.0(13) . . . . ?
C67 N13 Na1B O2 -161.1(7) . . . . ?
Na1A N13 Na1B O2 -71(3) . . . . ?
C63 N13 Na1B N14 -123.1(8) . . . . ?
C67 N13 Na1B N14 52.8(8) . . . . ?
Na1A N13 Na1B N14 143(3) . . . . ?
C63 N13 Na1B N9 139.8(8) . . . . ?
C67 N13 Na1B N9 -44.3(10) . . . . ?
Na1A N13 Na1B N9 46(2) . . . . ?
C63 N13 Na1B C69 -131.6(8) . . . . ?
C67 N13 Na1B C69 44.3(9) . . . . ?
Na1A N13 Na1B C69 135(3) . . . . ?
C63 N13 Na1B U1 18.7(12) . . . . ?
C67 N13 Na1B U1 -165.4(6) . . . . ?
Na1A N13 Na1B U1 -75(3) . . . . ?
N14 C69 Na1B Na1A 101(4) . . . . ?
C70 C69 Na1B Na1A 94(5) . . . . ?
N14 C69 Na1B O2 -136.3(11) . . . . ?
C70 C69 Na1B O2 -143(3) . . . . ?
C70 C69 Na1B N14 -7(3) . . . . ?
N14 C69 Na1B N9 129.4(9) . . . . ?
C70 C69 Na1B N9 122(3) . . . . ?
N14 C69 Na1B N13 19.0(9) . . . . ?
C70 C69 Na1B N13 12(3) . . . . ?
N14 C69 Na1B U1 -134.5(9) . . . . ?
C70 C69 Na1B U1 -142(3) . . . . ?
O1 U1 Na1B Na1A -150(2) . . . . ?
O2 U1 Na1B Na1A -15(2) . . . . ?
N1 U1 Na1B Na1A 117(2) . . . . ?
N8 U1 Na1B Na1A 47(2) . . . . ?
N7 U1 Na1B Na1A -17(2) . . . . ?
N10 U1 Na1B Na1A -97(2) . . . . ?
N2 U1 Na1B Na1A -177(2) . . . . ?
O1 U1 Na1B O2 -135(3) . . . . ?
N1 U1 Na1B O2 132(3) . . . . ?
N8 U1 Na1B O2 62(2) . . . . ?
N7 U1 Na1B O2 -2(3) . . . . ?
N10 U1 Na1B O2 -82(2) . . . . ?
N2 U1 Na1B O2 -162(3) . . . . ?
Na1A U1 Na1B O2 15(2) . . . . ?
O1 U1 Na1B N14 37(2) . . . . ?
O2 U1 Na1B N14 172(3) . . . . ?
N1 U1 Na1B N14 -55.6(9) . . . . ?
N8 U1 Na1B N14 -125.7(9) . . . . ?
N7 U1 Na1B N14 170.4(9) . . . . ?
N10 U1 Na1B N14 90.7(9) . . . . ?
N2 U1 Na1B N14 10.2(8) . . . . ?
Na1A U1 Na1B N14 -172(3) . . . . ?
O1 U1 Na1B N9 140.2(17) . . . . ?
O2 U1 Na1B N9 -85(3) . . . . ?
N1 U1 Na1B N9 47.2(6) . . . . ?
N8 U1 Na1B N9 -22.9(6) . . . . ?
N7 U1 Na1B N9 -86.8(6) . . . . ?
N10 U1 Na1B N9 -166.6(6) . . . . ?
N2 U1 Na1B N9 112.9(6) . . . . ?
Na1A U1 Na1B N9 -70(2) . . . . ?
O1 U1 Na1B N13 -92(2) . . . . ?
O2 U1 Na1B N13 43(2) . . . . ?
N1 U1 Na1B N13 174.8(7) . . . . ?
N8 U1 Na1B N13 104.7(7) . . . . ?
N7 U1 Na1B N13 40.8(7) . . . . ?
N10 U1 Na1B N13 -39.0(7) . . . . ?
N2 U1 Na1B N13 -119.5(8) . . . . ?
Na1A U1 Na1B N13 58(2) . . . . ?
O1 U1 Na1B C69 61(2) . . . . ?
O2 U1 Na1B C69 -164(3) . . . . ?
N1 U1 Na1B C69 -31.9(5) . . . . ?
N8 U1 Na1B C69 -102.0(5) . . . . ?
N7 U1 Na1B C69 -165.9(6) . . . . ?
N10 U1 Na1B C69 114.3(5) . . . . ?
N2 U1 Na1B C69 33.8(5) . . . . ?
Na1A U1 Na1B C69 -149(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         4.509
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.134

_vrf_PLAT201_p13043              
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) 
....... 18      
RESPONSE: The disorder of the Na was refined 
isotropically over two positions with a 
ratio of 0.387:0.613 with equal atomic 
displacement parameters regarding minor disorder 
modelling, hence the alert.
;

_vrf_PLAT241_p13043              
;
PROBLEM: Check High Ueq as Compared to 
Neighbors for C71
RESPONSE: The coordinating pyridine ligand was refined 
anisotropically yet gave no further improvement of the model 
but resulted in solvent disorder. Therefore no further 
anisotropic refinement was undertaken, hence the alert.
;

_vrf_PLAT602_p13043              
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure!
RESPONSE: Due to five strongly disordered pyridine 
solvent molecules the model was refined using SQUEEZE, 
leaving very large solvent accessible voids, hence the alert.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p12134
_database_code_depnum_ccdc_archive 'CCDC 1046284'
_audit_update_record             
;
2015-01-29 deposited with the CCDC.
2015-02-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C77 H76 K N15 O2 U'
_chemical_formula_weight         1520.66

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'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.6930(3)
_cell_length_b                   21.7419(5)
_cell_length_c                   24.2382(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7216.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    15985
_cell_measurement_theta_min      3.0855
_cell_measurement_theta_max      27.4246

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          1.2244
_exptl_crystal_size_mid          0.6915
_exptl_crystal_size_min          0.4865
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3080
_exptl_absorpt_coefficient_mu    2.364
_exptl_absorpt_correction_T_min  0.57080
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan


_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1042
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            46333
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0513
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.09
_diffrn_reflns_theta_max         27.48
_reflns_number_total             16376
_reflns_number_gt                14702
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;

_computing_structure_solution    'Shel XS 97'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0237P)²+3.0352P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.543(3)
_refine_ls_number_reflns         16376
_refine_ls_number_parameters     874
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0320
_refine_ls_wR_factor_ref         0.0611
_refine_ls_wR_factor_gt          0.0581
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000

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 -0.1613(2) 1.13027(17) 0.98517(15) 0.0211(8) Uani 1 1 d . . .
C2 C -0.1946(3) 1.18581(19) 0.96404(16) 0.0278(9) Uani 1 1 d . . .
H2 H -0.2486 1.2092 0.9768 0.033 Uiso 1 1 calc R . .
C3 C -0.1324(3) 1.20025(19) 0.92031(17) 0.0263(10) Uani 1 1 d . . .
H3 H -0.1361 1.2355 0.8972 0.032 Uiso 1 1 calc R . .
C4 C -0.0636(3) 1.15303(17) 0.91701(14) 0.0197(8) Uani 1 1 d . . .
C5 C 0.0223(3) 1.14576(16) 0.87811(13) 0.0222(7) Uani 1 1 d . . .
C6 C 0.0245(4) 1.19794(18) 0.83544(14) 0.0321(9) Uani 1 1 d . . .
H6A H 0.0298 1.2376 0.8545 0.048 Uiso 1 1 calc R . .
H6B H -0.0358 1.1971 0.8136 0.048 Uiso 1 1 calc R . .
H6C H 0.0808 1.1925 0.8110 0.048 Uiso 1 1 calc R . .
C7 C 0.0144(4) 1.08388(17) 0.84720(14) 0.0299(9) Uani 1 1 d . . .
H7A H 0.0688 1.0800 0.8212 0.045 Uiso 1 1 calc R . .
H7B H -0.0475 1.0824 0.8270 0.045 Uiso 1 1 calc R . .
H7C H 0.0167 1.0500 0.8738 0.045 Uiso 1 1 calc R . .
C8 C 0.1147(3) 1.14586(18) 0.91240(15) 0.0210(8) Uani 1 1 d . . .
C9 C 0.1916(3) 1.1882(2) 0.91265(18) 0.0310(10) Uani 1 1 d . . .
H9 H 0.1964 1.2243 0.8907 0.037 Uiso 1 1 calc R . .
C10 C 0.2596(3) 1.1677(2) 0.95115(18) 0.0357(11) Uani 1 1 d . . .
H10 H 0.3201 1.1865 0.9604 0.043 Uiso 1 1 calc R . .
C11 C 0.2206(3) 1.11351(18) 0.97353(16) 0.0251(9) Uani 1 1 d . . .
C12 C 0.2606(3) 1.07285(17) 1.01304(17) 0.0245(8) Uani 1 1 d . . .
H12 H 0.3234 1.0810 1.0280 0.029 Uiso 1 1 calc R . .
C13 C 0.2537(3) 0.98795(18) 1.07157(14) 0.0203(9) Uani 1 1 d . . .
C14 C 0.3023(3) 1.0121(2) 1.11730(16) 0.0257(10) Uani 1 1 d . . .
H14 H 0.3126 1.0552 1.1194 0.031 Uiso 1 1 calc R . .
C15 C 0.3361(3) 0.9751(2) 1.15992(15) 0.0282(9) Uani 1 1 d . . .
C16 C 0.3892(4) 1.0043(2) 1.20764(17) 0.0422(13) Uani 1 1 d . . .
H16A H 0.3514 0.9984 1.2416 0.063 Uiso 1 1 calc R . .
H16B H 0.3973 1.0484 1.2006 0.063 Uiso 1 1 calc R . .
H16C H 0.4536 0.9851 1.2118 0.063 Uiso 1 1 calc R . .
C17 C 0.3178(3) 0.9122(2) 1.15804(16) 0.0303(10) Uani 1 1 d . . .
C18 C 0.3479(4) 0.8711(2) 1.20549(18) 0.0468(13) Uani 1 1 d . . .
H18A H 0.4192 0.8671 1.2060 0.070 Uiso 1 1 calc R . .
H18B H 0.3183 0.8303 1.2008 0.070 Uiso 1 1 calc R . .
H18C H 0.3256 0.8891 1.2403 0.070 Uiso 1 1 calc R . .
C19 C 0.2718(3) 0.8874(2) 1.11219(15) 0.0251(9) Uani 1 1 d . . .
H19 H 0.2607 0.8443 1.1109 0.030 Uiso 1 1 calc R . .
C20 C 0.2412(3) 0.92359(18) 1.06791(15) 0.0213(9) Uani 1 1 d . . .
C21 C 0.2289(2) 0.85084(16) 0.99840(15) 0.0216(8) Uani 1 1 d . . .
H21 H 0.2816 0.8294 1.0152 0.026 Uiso 1 1 calc R . .
C22 C 0.1851(3) 0.82685(18) 0.94919(15) 0.0212(9) Uani 1 1 d . . .
C23 C 0.2084(3) 0.77633(19) 0.91753(16) 0.0259(9) Uani 1 1 d . . .
H23 H 0.2602 0.7482 0.9241 0.031 Uiso 1 1 calc R . .
C24 C 0.1410(3) 0.77430(18) 0.87345(16) 0.0251(9) Uani 1 1 d . . .
H24 H 0.1394 0.7444 0.8449 0.030 Uiso 1 1 calc R . .
C25 C 0.0780(3) 0.82346(17) 0.87929(14) 0.0200(8) Uani 1 1 d . . .
C26 C -0.0103(3) 0.84260(18) 0.84585(13) 0.0222(9) Uani 1 1 d . . .
C27 C -0.0018(3) 0.91111(18) 0.82907(13) 0.0292(11) Uani 1 1 d . . .
H27A H 0.0040 0.9366 0.8623 0.044 Uiso 1 1 calc R . .
H27B H -0.0602 0.9233 0.8084 0.044 Uiso 1 1 calc R . .
H27C H 0.0561 0.9168 0.8059 0.044 Uiso 1 1 calc R . .
C28 C -0.0160(3) 0.80340(19) 0.79344(14) 0.0340(10) Uani 1 1 d . . .
H28A H 0.0418 0.8110 0.7706 0.051 Uiso 1 1 calc R . .
H28B H -0.0749 0.8143 0.7726 0.051 Uiso 1 1 calc R . .
H28C H -0.0186 0.7598 0.8035 0.051 Uiso 1 1 calc R . .
C29 C -0.1018(3) 0.83207(18) 0.88009(14) 0.0216(9) Uani 1 1 d . . .
C30 C -0.1767(3) 0.79055(19) 0.87486(16) 0.0272(10) Uani 1 1 d . . .
H30 H -0.1841 0.7615 0.8459 0.033 Uiso 1 1 calc R . .
C31 C -0.2406(3) 0.79823(19) 0.91962(16) 0.0274(9) Uani 1 1 d . . .
H31 H -0.2986 0.7754 0.9263 0.033 Uiso 1 1 calc R . .
C32 C -0.2044(3) 0.84457(18) 0.95175(16) 0.0229(9) Uani 1 1 d . . .
C33 C -0.2415(3) 0.87271(16) 1.00105(15) 0.0231(8) Uani 1 1 d . . .
H33 H -0.3004 0.8581 1.0170 0.028 Uiso 1 1 calc R . .
C34 C -0.2289(3) 0.94256(19) 1.07312(15) 0.0218(9) Uani 1 1 d . . .
C35 C -0.2731(3) 0.9086(2) 1.11517(16) 0.0280(9) Uani 1 1 d . . .
H35 H -0.2856 0.8662 1.1093 0.034 Uiso 1 1 calc R . .
C36 C -0.2992(3) 0.9349(2) 1.16527(17) 0.0308(11) Uani 1 1 d . . .
C37 C -0.3427(4) 0.8960(2) 1.2108(2) 0.0526(15) Uani 1 1 d . . .
H37A H -0.3397 0.8525 1.2002 0.079 Uiso 1 1 calc R . .
H37B H -0.4109 0.9079 1.2167 0.079 Uiso 1 1 calc R . .
H37C H -0.3056 0.9023 1.2449 0.079 Uiso 1 1 calc R . .
C38 C -0.2824(3) 0.9979(2) 1.17354(17) 0.0292(11) Uani 1 1 d . . .
C39 C -0.3080(4) 1.0290(3) 1.22736(16) 0.0488(12) Uani 1 1 d . . .
H39A H -0.2673 1.0121 1.2570 0.073 Uiso 1 1 calc R . .
H39B H -0.3770 1.0217 1.2359 0.073 Uiso 1 1 calc R . .
H39C H -0.2963 1.0733 1.2241 0.073 Uiso 1 1 calc R . .
C40 C -0.2384(3) 1.0319(2) 1.13188(14) 0.0255(8) Uani 1 1 d . . .
H40 H -0.2269 1.0745 1.1375 0.031 Uiso 1 1 calc R . .
C41 C -0.2105(3) 1.00531(19) 1.08214(16) 0.0204(9) Uani 1 1 d . . .
C42 C -0.2016(3) 1.09274(18) 1.02735(15) 0.0219(8) Uani 1 1 d . . .
H42 H -0.2573 1.1068 1.0470 0.026 Uiso 1 1 calc R . .
C43 C 0.0003(3) 0.88938(18) 1.07858(16) 0.0276(10) Uani 1 1 d . . .
H43 H 0.0023 0.8752 1.0415 0.033 Uiso 1 1 calc R . .
C44 C -0.0133(4) 0.8471(2) 1.11952(19) 0.0473(13) Uani 1 1 d . . .
H44 H -0.0186 0.8045 1.1112 0.057 Uiso 1 1 calc R . .
C45 C -0.0190(5) 0.8676(3) 1.1729(2) 0.0743(19) Uani 1 1 d . . .
H45 H -0.0304 0.8395 1.2023 0.089 Uiso 1 1 calc R . .
C46 C -0.0081(6) 0.9296(3) 1.18332(17) 0.078(2) Uani 1 1 d . . .
H46 H -0.0110 0.9449 1.2200 0.093 Uiso 1 1 calc R . .
C47 C 0.0068(3) 0.9683(2) 1.14020(14) 0.0460(12) Uani 1 1 d . . .
H47 H 0.0147 1.0109 1.1478 0.055 Uiso 1 1 calc R . .
C48 C -0.0746(5) 1.1715(4) 1.1647(3) 0.0778(19) Uani 1 1 d U . .
H48 H -0.0562 1.1369 1.1432 0.093 Uiso 1 1 calc R . .
C49 C -0.0897(7) 1.1621(5) 1.2192(3) 0.129(3) Uani 1 1 d U . .
H49 H -0.0809 1.1229 1.2357 0.155 Uiso 1 1 calc R . .
C50 C -0.1184(9) 1.2126(7) 1.2492(5) 0.167(5) Uani 1 1 d U . .
H50 H -0.1319 1.2081 1.2875 0.200 Uiso 1 1 calc R . .
C51 C -0.1277(8) 1.2672(6) 1.2258(5) 0.155(5) Uani 1 1 d U . .
H51 H -0.1464 1.3022 1.2468 0.186 Uiso 1 1 calc R . .
C52 C -0.1095(5) 1.2718(4) 1.1705(4) 0.123(3) Uani 1 1 d U . .
H52 H -0.1160 1.3110 1.1536 0.148 Uiso 1 1 calc R . .
C53 C 0.1882(4) 1.1695(2) 1.1378(2) 0.0456(13) Uani 1 1 d . . .
H53 H 0.1851 1.1341 1.1149 0.055 Uiso 1 1 calc R . .
C54 C 0.2297(4) 1.1642(3) 1.1891(2) 0.0695(18) Uani 1 1 d . . .
H54 H 0.2563 1.1260 1.2008 0.083 Uiso 1 1 calc R . .
C55 C 0.2324(5) 1.2144(3) 1.2233(2) 0.076(2) Uani 1 1 d . . .
H55 H 0.2595 1.2116 1.2593 0.092 Uiso 1 1 calc R . .
C56 C 0.1949(4) 1.2686(3) 1.2041(2) 0.0620(16) Uani 1 1 d . . .
H56 H 0.1958 1.3046 1.2263 0.074 Uiso 1 1 calc R . .
C57 C 0.1560(4) 1.2699(2) 1.1521(2) 0.0470(13) Uani 1 1 d . . .
H57 H 0.1301 1.3077 1.1390 0.056 Uiso 1 1 calc R . .
C58 C 0.0416(4) 1.3850(3) 1.0263(2) 0.0575(15) Uani 1 1 d . . .
H58 H 0.0454 1.3801 1.0652 0.069 Uiso 1 1 calc R . .
C59 C 0.0570(4) 1.4423(2) 1.0049(3) 0.0635(16) Uani 1 1 d . . .
H59 H 0.0715 1.4762 1.0283 0.076 Uiso 1 1 calc R . .
C60 C 0.0511(4) 1.4497(3) 0.9495(3) 0.0654(19) Uani 1 1 d . . .
H60 H 0.0617 1.4890 0.9334 0.079 Uiso 1 1 calc R . .
C61 C 0.0300(4) 1.4006(3) 0.9171(2) 0.0594(14) Uani 1 1 d . . .
H61 H 0.0255 1.4045 0.8781 0.071 Uiso 1 1 calc R . .
C62 C 0.0155(4) 1.3456(2) 0.9425(2) 0.0507(12) Uani 1 1 d . . .
H62 H -0.0005 1.3114 0.9198 0.061 Uiso 1 1 calc R . .
C63 C 0.7287(4) 1.0633(2) 0.8694(2) 0.0438(13) Uani 1 1 d . . .
H63 H 0.7717 1.0961 0.8783 0.053 Uiso 1 1 calc R . .
C64 C 0.7543(4) 1.0055(3) 0.8844(2) 0.0489(15) Uani 1 1 d . . .
H64 H 0.8139 0.9985 0.9034 0.059 Uiso 1 1 calc R . .
C65 C 0.6934(4) 0.9569(2) 0.8719(2) 0.0541(15) Uani 1 1 d . . .
H65 H 0.7103 0.9159 0.8816 0.065 Uiso 1 1 calc R . .
C66 C 0.6079(4) 0.9695(3) 0.84518(19) 0.0582(15) Uani 1 1 d . . .
H66 H 0.5643 0.9374 0.8353 0.070 Uiso 1 1 calc R . .
C67 C 0.5863(4) 1.0300(3) 0.8328(2) 0.0627(15) Uani 1 1 d . . .
H67 H 0.5250 1.0389 0.8163 0.075 Uiso 1 1 calc R . .
C68 C 0.3282(4) 1.0358(3) 0.7990(2) 0.0547(14) Uani 1 1 d . . .
H68 H 0.3398 1.0728 0.7792 0.066 Uiso 1 1 calc R . .
C69 C 0.3560(5) 0.9834(3) 0.7781(2) 0.0674(18) Uani 1 1 d . . .
H69 H 0.3910 0.9830 0.7443 0.081 Uiso 1 1 calc R . .
C70 C 0.3362(4) 0.9299(3) 0.8034(2) 0.0611(17) Uani 1 1 d . . .
H70 H 0.3553 0.8924 0.7865 0.073 Uiso 1 1 calc R . .
C71 C 0.2895(4) 0.9289(3) 0.8523(2) 0.0571(16) Uani 1 1 d . . .
H71 H 0.2757 0.8908 0.8699 0.068 Uiso 1 1 calc R . .
C72 C 0.2622(4) 0.9832(3) 0.8764(2) 0.0542(15) Uani 1 1 d . . .
H72 H 0.2299 0.9832 0.9111 0.065 Uiso 1 1 calc R . .
C74 C 0.4760(5) 0.8467(3) 0.9382(2) 0.0643(15) Uani 1 1 d . . .
H74 H 0.4722 0.8541 0.8996 0.077 Uiso 1 1 calc R . .
C75 C 0.4679(5) 0.8963(3) 0.9726(3) 0.0631(17) Uani 1 1 d . . .
H75 H 0.4589 0.9365 0.9582 0.076 Uiso 1 1 calc R . .
C76 C 0.4730(5) 0.8864(3) 1.0279(2) 0.0572(14) Uani 1 1 d . . .
H76 H 0.4675 0.9199 1.0529 0.069 Uiso 1 1 calc R . .
C77 C 0.4861(4) 0.8282(3) 1.0472(2) 0.0492(13) Uani 1 1 d . . .
H77 H 0.4899 0.8203 1.0857 0.059 Uiso 1 1 calc R . .
C78 C 0.4934(3) 0.7818(2) 1.0102(2) 0.0509(13) Uani 1 1 d . . .
H78 H 0.5025 0.7414 1.0241 0.061 Uiso 1 1 calc R . .
N8 N -0.0799(2) 1.11034(14) 0.95686(12) 0.0203(7) Uani 1 1 d . . .
N1 N 0.1310(2) 1.10087(14) 0.94992(12) 0.0186(7) Uani 1 1 d . . .
N2 N 0.2127(2) 1.02449(15) 1.02917(11) 0.0197(7) Uani 1 1 d . . .
N3 N 0.1977(2) 0.90063(15) 1.01981(12) 0.0218(7) Uani 1 1 d . . .
N4 N 0.1060(2) 0.85483(15) 0.92547(12) 0.0202(7) Uani 1 1 d . . .
H4 H 0.0773 0.8882 0.9381 0.024 Uiso 1 1 calc R . .
N5 N -0.1194(2) 0.86480(15) 0.92737(12) 0.0184(7) Uani 1 1 d . . .
H5 H -0.0820 0.8944 0.9403 0.022 Uiso 1 1 calc R . .
N6 N -0.1957(2) 0.91732(15) 1.02354(12) 0.0234(7) Uani 1 1 d . . .
N7 N -0.1643(2) 1.03991(15) 1.03966(11) 0.0198(7) Uani 1 1 d . . .
N9 N 0.0110(2) 0.94981(14) 1.08788(11) 0.0251(7) Uani 1 1 d . . .
N10 N -0.0832(4) 1.2245(3) 1.1389(2) 0.0801(17) Uani 1 1 d U . .
N11 N 0.1525(3) 1.22183(19) 1.11900(16) 0.0401(10) Uani 1 1 d . . .
N12 N 0.0217(3) 1.33593(16) 0.99613(19) 0.0499(9) Uani 1 1 d . . .
N13 N 0.2820(4) 1.0381(3) 0.8497(2) 0.0848(17) Uani 1 1 d . . .
N14 N 0.4889(4) 0.7887(2) 0.95497(18) 0.0590(13) Uani 1 1 d . . .
N15 N 0.6467(4) 1.0764(2) 0.8428(2) 0.0632(14) Uani 1 1 d . . .
O2 O 0.03323(19) 1.08915(11) 1.06262(9) 0.0213(5) Uani 1 1 d . . .
O1 O 0.00850(16) 0.96822(11) 0.95573(8) 0.0198(5) Uani 1 1 d . . .
U1 U 0.022159(9) 1.031132(6) 1.007852(4) 0.01683(3) Uani 1 1 d . . .
K1 K 0.02117(9) 1.20792(4) 1.02987(4) 0.0400(2) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N8 1.380(4) . ?
C1 C2 1.388(5) . ?
C1 C42 1.419(5) . ?
C1 K1 3.205(4) . ?
C2 C3 1.395(6) . ?
C2 K1 3.392(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.395(5) . ?
C3 K1 3.391(4) . ?
C3 H3 0.9500 . ?
C4 N8 1.358(4) . ?
C4 C5 1.516(5) . ?
C4 K1 3.202(4) . ?
C5 C8 1.514(5) . ?
C5 C6 1.535(4) . ?
C5 C7 1.544(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N1 1.354(4) . ?
C8 C9 1.399(6) . ?
C8 K1 3.401(4) . ?
C9 C10 1.392(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.403(6) . ?
C10 H10 0.9500 . ?
C11 N1 1.381(5) . ?
C11 C12 1.414(5) . ?
C12 N2 1.299(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.395(5) . ?
C13 C20 1.412(6) . ?
C13 N2 1.415(4) . ?
C14 C15 1.388(6) . ?
C14 H14 0.9500 . ?
C15 C17 1.391(7) . ?
C15 C16 1.507(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.387(5) . ?
C17 C18 1.514(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.395(5) . ?
C19 H19 0.9500 . ?
C20 N3 1.401(4) . ?
C21 N3 1.274(4) . ?
C21 C22 1.434(5) . ?
C21 H21 0.9500 . ?
C22 N4 1.368(5) . ?
C22 C23 1.378(5) . ?
C23 C24 1.412(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.381(5) . ?
C24 H24 0.9500 . ?
C25 N4 1.365(4) . ?
C25 C26 1.515(6) . ?
C26 C29 1.520(6) . ?
C26 C28 1.532(4) . ?
C26 C27 1.549(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 N5 1.370(4) . ?
C29 C30 1.372(6) . ?
C30 C31 1.404(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.366(5) . ?
C31 H31 0.9500 . ?
C32 N5 1.378(5) . ?
C32 C33 1.435(5) . ?
C33 N6 1.277(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.396(5) . ?
C34 N6 1.397(5) . ?
C34 C41 1.404(5) . ?
C35 C36 1.389(5) . ?
C35 H35 0.9500 . ?
C36 C38 1.403(6) . ?
C36 C37 1.512(6) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C40 1.389(6) . ?
C38 C39 1.510(5) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.390(5) . ?
C40 H40 0.9500 . ?
C41 N7 1.424(5) . ?
C42 N7 1.292(5) . ?
C42 H42 0.9500 . ?
C43 N9 1.341(5) . ?
C43 C44 1.365(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.371(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.379(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.357(6) . ?
C46 H46 0.9500 . ?
C47 N9 1.332(4) . ?
C47 H47 0.9500 . ?
C48 N10 1.316(8) . ?
C48 C49 1.352(10) . ?
C48 H48 0.9500 . ?
C49 C50 1.375(13) . ?
C49 H49 0.9500 . ?
C50 C51 1.322(15) . ?
C50 H50 0.9500 . ?
C51 C52 1.369(14) . ?
C51 H51 0.9500 . ?
C52 N10 1.331(8) . ?
C52 H52 0.9500 . ?
C53 N11 1.319(6) . ?
C53 C54 1.371(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.371(8) . ?
C54 H54 0.9500 . ?
C55 C56 1.368(8) . ?
C55 H55 0.9500 . ?
C56 C57 1.369(7) . ?
C56 H56 0.9500 . ?
C57 N11 1.318(6) . ?
C57 H57 0.9500 . ?
C58 N12 1.321(6) . ?
C58 C59 1.367(7) . ?
C58 H58 0.9500 . ?
C59 C60 1.355(9) . ?
C59 H59 0.9500 . ?
C60 C61 1.357(8) . ?
C60 H60 0.9500 . ?
C61 C62 1.359(7) . ?
C61 H61 0.9500 . ?
C62 N12 1.320(6) . ?
C62 H62 0.9500 . ?
C63 N15 1.325(6) . ?
C63 C64 1.354(7) . ?
C63 H63 0.9500 . ?
C64 C65 1.380(7) . ?
C64 H64 0.9500 . ?
C65 C66 1.365(7) . ?
C65 H65 0.9500 . ?
C66 C67 1.381(8) . ?
C66 H66 0.9500 . ?
C67 N15 1.326(7) . ?
C67 H67 0.9500 . ?
C68 C69 1.304(8) . ?
C68 N13 1.383(7) . ?
C68 H68 0.9500 . ?
C69 C70 1.341(8) . ?
C69 H69 0.9500 . ?
C70 C71 1.347(7) . ?
C70 H70 0.9500 . ?
C71 C72 1.370(8) . ?
C71 H71 0.9500 . ?
C72 N13 1.386(8) . ?
C72 H72 0.9500 . ?
C74 N14 1.337(6) . ?
C74 C75 1.366(8) . ?
C74 H74 0.9500 . ?
C75 C76 1.359(7) . ?
C75 H75 0.9500 . ?
C76 C77 1.361(7) . ?
C76 H76 0.9500 . ?
C77 C78 1.354(7) . ?
C77 H77 0.9500 . ?
C78 N14 1.348(6) . ?
C78 H78 0.9500 . ?
N8 U1 2.539(3) . ?
N8 K1 3.090(3) . ?
N1 U1 2.548(3) . ?
N1 K1 3.381(3) . ?
N2 U1 2.664(3) . ?
N4 H4 0.8800 . ?
N5 H5 0.8800 . ?
N7 U1 2.674(3) . ?
N9 U1 2.629(3) . ?
N10 K1 3.027(6) . ?
N11 K1 2.827(4) . ?
N12 K1 2.901(4) . ?
O2 U1 1.837(2) . ?
O2 K1 2.707(3) . ?
O1 U1 1.871(2) . ?
U1 K1 3.8805(9) . ?

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
_geom_angle_publ_flag
N8 C1 C2 110.8(3) . . ?
N8 C1 C42 119.5(3) . . ?
C2 C1 C42 129.7(3) . . ?
N8 C1 K1 72.72(19) . . ?
C2 C1 K1 85.5(2) . . ?
C42 C1 K1 111.2(2) . . ?
C1 C2 C3 106.0(4) . . ?
C1 C2 K1 70.4(2) . . ?
C3 C2 K1 78.1(2) . . ?
C1 C2 H2 127.0 . . ?
C3 C2 H2 127.0 . . ?
K1 C2 H2 116.8 . . ?
C2 C3 C4 106.8(4) . . ?
C2 C3 K1 78.1(2) . . ?
C4 C3 K1 70.3(2) . . ?
C2 C3 H3 126.6 . . ?
C4 C3 H3 126.6 . . ?
K1 C3 H3 117.1 . . ?
N8 C4 C3 110.6(3) . . ?
N8 C4 C5 119.9(3) . . ?
C3 C4 C5 129.5(3) . . ?
N8 C4 K1 72.93(19) . . ?
C3 C4 K1 85.5(2) . . ?
C5 C4 K1 106.8(2) . . ?
C8 C5 C4 107.9(3) . . ?
C8 C5 C6 110.7(3) . . ?
C4 C5 C6 110.9(3) . . ?
C8 C5 C7 109.1(3) . . ?
C4 C5 C7 109.7(3) . . ?
C6 C5 C7 108.6(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C9 110.5(3) . . ?
N1 C8 C5 120.3(3) . . ?
C9 C8 C5 129.2(4) . . ?
N1 C8 K1 77.7(2) . . ?
C9 C8 K1 91.1(3) . . ?
C5 C8 K1 98.4(2) . . ?
C10 C9 C8 107.2(4) . . ?
C10 C9 H9 126.4 . . ?
C8 C9 H9 126.4 . . ?
C9 C10 C11 105.9(4) . . ?
C9 C10 H10 127.1 . . ?
C11 C10 H10 127.1 . . ?
N1 C11 C10 110.2(4) . . ?
N1 C11 C12 120.0(3) . . ?
C10 C11 C12 129.7(4) . . ?
N2 C12 C11 121.0(3) . . ?
N2 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C14 C13 C20 118.7(4) . . ?
C14 C13 N2 123.7(4) . . ?
C20 C13 N2 117.6(3) . . ?
C15 C14 C13 122.2(4) . . ?
C15 C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?
C14 C15 C17 119.0(4) . . ?
C14 C15 C16 119.2(4) . . ?
C17 C15 C16 121.8(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C17 C15 119.4(4) . . ?
C19 C17 C18 120.2(4) . . ?
C15 C17 C18 120.5(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 C20 122.2(4) . . ?
C17 C19 H19 118.9 . . ?
C20 C19 H19 118.9 . . ?
C19 C20 N3 124.5(4) . . ?
C19 C20 C13 118.3(4) . . ?
N3 C20 C13 117.2(3) . . ?
N3 C21 C22 120.5(3) . . ?
N3 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
N4 C22 C23 107.7(3) . . ?
N4 C22 C21 121.3(3) . . ?
C23 C22 C21 131.0(4) . . ?
C22 C23 C24 107.1(4) . . ?
C22 C23 H23 126.4 . . ?
C24 C23 H23 126.4 . . ?
C25 C24 C23 107.8(3) . . ?
C25 C24 H24 126.1 . . ?
C23 C24 H24 126.1 . . ?
N4 C25 C24 107.2(3) . . ?
N4 C25 C26 121.7(3) . . ?
C24 C25 C26 131.1(3) . . ?
C25 C26 C29 108.9(3) . . ?
C25 C26 C28 109.4(3) . . ?
C29 C26 C28 109.1(3) . . ?
C25 C26 C27 110.2(3) . . ?
C29 C26 C27 110.5(3) . . ?
C28 C26 C27 108.7(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N5 C29 C30 106.7(3) . . ?
N5 C29 C26 121.6(3) . . ?
C30 C29 C26 131.7(4) . . ?
C29 C30 C31 108.4(4) . . ?
C29 C30 H30 125.8 . . ?
C31 C30 H30 125.8 . . ?
C32 C31 C30 107.6(4) . . ?
C32 C31 H31 126.2 . . ?
C30 C31 H31 126.2 . . ?
C31 C32 N5 107.3(3) . . ?
C31 C32 C33 131.4(4) . . ?
N5 C32 C33 121.3(3) . . ?
N6 C33 C32 120.4(3) . . ?
N6 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C35 C34 N6 124.2(4) . . ?
C35 C34 C41 118.5(4) . . ?
N6 C34 C41 117.2(4) . . ?
C36 C35 C34 122.2(4) . . ?
C36 C35 H35 118.9 . . ?
C34 C35 H35 118.9 . . ?
C35 C36 C38 118.9(4) . . ?
C35 C36 C37 120.6(4) . . ?
C38 C36 C37 120.5(4) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C40 C38 C36 119.1(4) . . ?
C40 C38 C39 119.4(4) . . ?
C36 C38 C39 121.5(4) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 C41 122.0(5) . . ?
C38 C40 H40 119.0 . . ?
C41 C40 H40 119.0 . . ?
C40 C41 C34 119.3(4) . . ?
C40 C41 N7 122.0(4) . . ?
C34 C41 N7 118.7(4) . . ?
N7 C42 C1 121.6(3) . . ?
N7 C42 H42 119.2 . . ?
C1 C42 H42 119.2 . . ?
N9 C43 C44 123.5(4) . . ?
N9 C43 H43 118.2 . . ?
C44 C43 H43 118.2 . . ?
C43 C44 C45 118.4(5) . . ?
C43 C44 H44 120.8 . . ?
C45 C44 H44 120.8 . . ?
C44 C45 C46 118.9(4) . . ?
C44 C45 H45 120.6 . . ?
C46 C45 H45 120.6 . . ?
C47 C46 C45 118.8(4) . . ?
C47 C46 H46 120.6 . . ?
C45 C46 H46 120.6 . . ?
N9 C47 C46 123.6(5) . . ?
N9 C47 H47 118.2 . . ?
C46 C47 H47 118.2 . . ?
N10 C48 C49 125.6(8) . . ?
N10 C48 H48 117.2 . . ?
C49 C48 H48 117.2 . . ?
C48 C49 C50 116.1(10) . . ?
C48 C49 H49 121.9 . . ?
C50 C49 H49 121.9 . . ?
C51 C50 C49 121.2(11) . . ?
C51 C50 H50 119.4 . . ?
C49 C50 H50 119.4 . . ?
C50 C51 C52 117.9(10) . . ?
C50 C51 H51 121.0 . . ?
C52 C51 H51 121.0 . . ?
N10 C52 C51 123.8(10) . . ?
N10 C52 H52 118.1 . . ?
C51 C52 H52 118.1 . . ?
N11 C53 C54 122.7(5) . . ?
N11 C53 H53 118.7 . . ?
C54 C53 H53 118.7 . . ?
C53 C54 C55 119.5(6) . . ?
C53 C54 H54 120.3 . . ?
C55 C54 H54 120.3 . . ?
C56 C55 C54 118.0(5) . . ?
C56 C55 H55 121.0 . . ?
C54 C55 H55 121.0 . . ?
C55 C56 C57 118.5(5) . . ?
C55 C56 H56 120.7 . . ?
C57 C56 H56 120.7 . . ?
N11 C57 C56 123.9(5) . . ?
N11 C57 H57 118.1 . . ?
C56 C57 H57 118.1 . . ?
N12 C58 C59 123.9(5) . . ?
N12 C58 H58 118.1 . . ?
C59 C58 H58 118.1 . . ?
C60 C59 C58 118.4(5) . . ?
C60 C59 H59 120.8 . . ?
C58 C59 H59 120.8 . . ?
C59 C60 C61 119.5(5) . . ?
C59 C60 H60 120.3 . . ?
C61 C60 H60 120.3 . . ?
C60 C61 C62 117.5(5) . . ?
C60 C61 H61 121.2 . . ?
C62 C61 H61 121.2 . . ?
N12 C62 C61 125.2(5) . . ?
N12 C62 H62 117.4 . . ?
C61 C62 H62 117.4 . . ?
N15 C63 C64 123.4(5) . . ?
N15 C63 H63 118.3 . . ?
C64 C63 H63 118.3 . . ?
C63 C64 C65 119.6(5) . . ?
C63 C64 H64 120.2 . . ?
C65 C64 H64 120.2 . . ?
C66 C65 C64 117.9(5) . . ?
C66 C65 H65 121.0 . . ?
C64 C65 H65 121.0 . . ?
C65 C66 C67 118.6(5) . . ?
C65 C66 H66 120.7 . . ?
C67 C66 H66 120.7 . . ?
N15 C67 C66 123.4(5) . . ?
N15 C67 H67 118.3 . . ?
C66 C67 H67 118.3 . . ?
C69 C68 N13 120.7(6) . . ?
C69 C68 H68 119.7 . . ?
N13 C68 H68 119.7 . . ?
C68 C69 C70 121.4(5) . . ?
C68 C69 H69 119.3 . . ?
C70 C69 H69 119.3 . . ?
C69 C70 C71 120.8(6) . . ?
C69 C70 H70 119.6 . . ?
C71 C70 H70 119.6 . . ?
C70 C71 C72 119.4(6) . . ?
C70 C71 H71 120.3 . . ?
C72 C71 H71 120.3 . . ?
C71 C72 N13 119.3(5) . . ?
C71 C72 H72 120.3 . . ?
N13 C72 H72 120.3 . . ?
N14 C74 C75 124.7(5) . . ?
N14 C74 H74 117.7 . . ?
C75 C74 H74 117.7 . . ?
C76 C75 C74 118.3(6) . . ?
C76 C75 H75 120.9 . . ?
C74 C75 H75 120.9 . . ?
C75 C76 C77 119.5(6) . . ?
C75 C76 H76 120.3 . . ?
C77 C76 H76 120.3 . . ?
C78 C77 C76 118.4(5) . . ?
C78 C77 H77 120.8 . . ?
C76 C77 H77 120.8 . . ?
N14 C78 C77 124.9(5) . . ?
N14 C78 H78 117.6 . . ?
C77 C78 H78 117.6 . . ?
C4 N8 C1 105.8(3) . . ?
C4 N8 U1 136.0(2) . . ?
C1 N8 U1 114.6(2) . . ?
C4 N8 K1 82.2(2) . . ?
C1 N8 K1 82.0(2) . . ?
U1 N8 K1 86.59(8) . . ?
C8 N1 C11 106.3(3) . . ?
C8 N1 U1 134.8(2) . . ?
C11 N1 U1 114.2(2) . . ?
C8 N1 K1 79.3(2) . . ?
C11 N1 K1 91.2(2) . . ?
U1 N1 K1 80.43(8) . . ?
C12 N2 C13 118.2(3) . . ?
C12 N2 U1 113.1(2) . . ?
C13 N2 U1 124.0(2) . . ?
C21 N3 C20 120.0(3) . . ?
C25 N4 C22 110.1(3) . . ?
C25 N4 H4 124.9 . . ?
C22 N4 H4 124.9 . . ?
C29 N5 C32 110.0(3) . . ?
C29 N5 H5 125.0 . . ?
C32 N5 H5 125.0 . . ?
C33 N6 C34 120.4(3) . . ?
C42 N7 C41 117.5(3) . . ?
C42 N7 U1 112.0(2) . . ?
C41 N7 U1 126.5(2) . . ?
C47 N9 C43 116.8(3) . . ?
C47 N9 U1 120.2(3) . . ?
C43 N9 U1 122.8(2) . . ?
C48 N10 C52 115.4(7) . . ?
C48 N10 K1 105.5(4) . . ?
C52 N10 K1 136.2(6) . . ?
C57 N11 C53 117.4(4) . . ?
C57 N11 K1 124.9(3) . . ?
C53 N11 K1 114.1(3) . . ?
C62 N12 C58 115.5(4) . . ?
C62 N12 K1 115.5(3) . . ?
C58 N12 K1 128.2(4) . . ?
C68 N13 C72 118.3(6) . . ?
C74 N14 C78 114.3(5) . . ?
C63 N15 C67 116.9(5) . . ?
U1 O2 K1 115.98(10) . . ?
O2 U1 O1 176.15(10) . . ?
O2 U1 N8 86.07(10) . . ?
O1 U1 N8 96.44(10) . . ?
O2 U1 N1 86.64(10) . . ?
O1 U1 N1 96.97(10) . . ?
N8 U1 N1 69.50(9) . . ?
O2 U1 N9 86.18(9) . . ?
O1 U1 N9 90.04(9) . . ?
N8 U1 N9 141.58(10) . . ?
N1 U1 N9 147.23(10) . . ?
O2 U1 N2 79.41(11) . . ?
O1 U1 N2 100.91(10) . . ?
N8 U1 N2 132.09(10) . . ?
N1 U1 N2 64.31(9) . . ?
N9 U1 N2 82.95(10) . . ?
O2 U1 N7 79.72(10) . . ?
O1 U1 N7 98.71(9) . . ?
N8 U1 N7 64.31(10) . . ?
N1 U1 N7 132.44(10) . . ?
N9 U1 N7 77.29(10) . . ?
N2 U1 N7 152.03(8) . . ?
O2 U1 K1 38.83(7) . . ?
O1 U1 K1 144.73(7) . . ?
N8 U1 K1 52.64(7) . . ?
N1 U1 K1 59.22(7) . . ?
N9 U1 K1 124.37(6) . . ?
N2 U1 K1 91.74(7) . . ?
N7 U1 K1 83.47(7) . . ?
O2 K1 N11 80.74(10) . . ?
O2 K1 N12 176.28(11) . . ?
N11 K1 N12 96.38(13) . . ?
O2 K1 N10 83.48(14) . . ?
N11 K1 N10 67.66(13) . . ?
N12 K1 N10 97.64(16) . . ?
O2 K1 N8 62.62(8) . . ?
N11 K1 N8 142.74(11) . . ?
N12 K1 N8 119.90(11) . . ?
N10 K1 N8 111.77(13) . . ?
O2 K1 C4 85.24(8) . . ?
N11 K1 C4 157.41(12) . . ?
N12 K1 C4 96.76(11) . . ?
N10 K1 C4 128.28(13) . . ?
N8 K1 C4 24.84(8) . . ?
O2 K1 C1 69.15(9) . . ?
N11 K1 C1 144.17(11) . . ?
N12 K1 C1 114.34(11) . . ?
N10 K1 C1 89.43(13) . . ?
N8 K1 C1 25.24(8) . . ?
C4 K1 C1 39.84(10) . . ?
O2 K1 N1 58.95(7) . . ?
N11 K1 N1 103.23(11) . . ?
N12 K1 N1 119.85(10) . . ?
N10 K1 N1 142.43(14) . . ?
N8 K1 N1 53.00(7) . . ?
C4 K1 N1 54.20(9) . . ?
C1 K1 N1 77.90(8) . . ?
O2 K1 C3 102.74(9) . . ?
N11 K1 C3 176.39(12) . . ?
N12 K1 C3 80.10(12) . . ?
N10 K1 C3 113.41(13) . . ?
N8 K1 C3 40.55(9) . . ?
C4 K1 C3 24.22(10) . . ?
C1 K1 C3 39.27(10) . . ?
N1 K1 C3 78.05(9) . . ?
O2 K1 C2 93.20(9) . . ?
N11 K1 C2 158.23(11) . . ?
N12 K1 C2 90.32(11) . . ?
N10 K1 C2 90.96(12) . . ?
N8 K1 C2 40.82(9) . . ?
C4 K1 C2 39.60(10) . . ?
C1 K1 C2 24.09(9) . . ?
N1 K1 C2 91.15(9) . . ?
C3 K1 C2 23.74(10) . . ?
O2 K1 C8 81.03(8) . . ?
N11 K1 C8 116.27(11) . . ?
N12 K1 C8 98.26(11) . . ?
N10 K1 C8 163.00(15) . . ?
N8 K1 C8 54.32(9) . . ?
C4 K1 C8 43.42(9) . . ?
C1 K1 C8 78.56(9) . . ?
N1 K1 C8 23.03(8) . . ?
C3 K1 C8 63.80(10) . . ?
C2 K1 C8 82.99(10) . . ?
O2 K1 U1 25.19(5) . . ?
N11 K1 U1 102.06(9) . . ?
N12 K1 U1 155.72(9) . . ?
N10 K1 U1 103.88(13) . . ?
N8 K1 U1 40.77(6) . . ?
C4 K1 U1 60.97(7) . . ?
C1 K1 U1 55.56(6) . . ?
N1 K1 U1 40.34(5) . . ?
C3 K1 U1 81.13(7) . . ?
C2 K1 U1 78.34(7) . . ?
C8 K1 U1 59.38(7) . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N8 C1 C2 C3 1.1(4) . . . . ?
C42 C1 C2 C3 -175.2(4) . . . . ?
K1 C1 C2 C3 70.7(3) . . . . ?
N8 C1 C2 K1 -69.6(3) . . . . ?
C42 C1 C2 K1 114.0(4) . . . . ?
C1 C2 C3 C4 -0.4(4) . . . . ?
K1 C2 C3 C4 64.9(3) . . . . ?
C1 C2 C3 K1 -65.3(3) . . . . ?
C2 C3 C4 N8 -0.5(4) . . . . ?
K1 C3 C4 N8 69.9(3) . . . . ?
C2 C3 C4 C5 -178.4(4) . . . . ?
K1 C3 C4 C5 -108.1(4) . . . . ?
C2 C3 C4 K1 -70.3(3) . . . . ?
N8 C4 C5 C8 -60.5(4) . . . . ?
C3 C4 C5 C8 117.2(4) . . . . ?
K1 C4 C5 C8 19.1(3) . . . . ?
N8 C4 C5 C6 178.1(3) . . . . ?
C3 C4 C5 C6 -4.1(6) . . . . ?
K1 C4 C5 C6 -102.3(3) . . . . ?
N8 C4 C5 C7 58.2(4) . . . . ?
C3 C4 C5 C7 -124.1(4) . . . . ?
K1 C4 C5 C7 137.8(2) . . . . ?
C4 C5 C8 N1 63.2(4) . . . . ?
C6 C5 C8 N1 -175.3(3) . . . . ?
C7 C5 C8 N1 -55.9(4) . . . . ?
C4 C5 C8 C9 -115.6(4) . . . . ?
C6 C5 C8 C9 5.9(6) . . . . ?
C7 C5 C8 C9 125.3(4) . . . . ?
C4 C5 C8 K1 -17.3(3) . . . . ?
C6 C5 C8 K1 104.2(3) . . . . ?
C7 C5 C8 K1 -136.5(2) . . . . ?
N1 C8 C9 C10 1.5(5) . . . . ?
C5 C8 C9 C10 -179.6(4) . . . . ?
K1 C8 C9 C10 78.7(3) . . . . ?
C8 C9 C10 C11 -0.7(5) . . . . ?
C9 C10 C11 N1 -0.3(5) . . . . ?
C9 C10 C11 C12 177.8(4) . . . . ?
N1 C11 C12 N2 -2.5(6) . . . . ?
C10 C11 C12 N2 179.6(4) . . . . ?
C20 C13 C14 C15 -1.9(6) . . . . ?
N2 C13 C14 C15 175.7(4) . . . . ?
C13 C14 C15 C17 -2.4(6) . . . . ?
C13 C14 C15 C16 179.1(4) . . . . ?
C14 C15 C17 C19 4.0(6) . . . . ?
C16 C15 C17 C19 -177.7(4) . . . . ?
C14 C15 C17 C18 -176.1(4) . . . . ?
C16 C15 C17 C18 2.3(7) . . . . ?
C15 C17 C19 C20 -1.2(6) . . . . ?
C18 C17 C19 C20 178.9(4) . . . . ?
C17 C19 C20 N3 177.5(4) . . . . ?
C17 C19 C20 C13 -3.2(6) . . . . ?
C14 C13 C20 C19 4.6(6) . . . . ?
N2 C13 C20 C19 -173.2(3) . . . . ?
C14 C13 C20 N3 -176.0(3) . . . . ?
N2 C13 C20 N3 6.2(5) . . . . ?
N3 C21 C22 N4 -3.2(5) . . . . ?
N3 C21 C22 C23 176.7(4) . . . . ?
N4 C22 C23 C24 0.1(5) . . . . ?
C21 C22 C23 C24 -179.8(4) . . . . ?
C22 C23 C24 C25 -0.2(5) . . . . ?
C23 C24 C25 N4 0.1(4) . . . . ?
C23 C24 C25 C26 -177.1(4) . . . . ?
N4 C25 C26 C29 -67.2(4) . . . . ?
C24 C25 C26 C29 109.7(5) . . . . ?
N4 C25 C26 C28 173.6(3) . . . . ?
C24 C25 C26 C28 -9.4(6) . . . . ?
N4 C25 C26 C27 54.2(5) . . . . ?
C24 C25 C26 C27 -128.9(4) . . . . ?
C25 C26 C29 N5 65.5(4) . . . . ?
C28 C26 C29 N5 -175.2(3) . . . . ?
C27 C26 C29 N5 -55.7(5) . . . . ?
C25 C26 C29 C30 -110.7(5) . . . . ?
C28 C26 C29 C30 8.6(6) . . . . ?
C27 C26 C29 C30 128.1(4) . . . . ?
N5 C29 C30 C31 0.0(5) . . . . ?
C26 C29 C30 C31 176.6(4) . . . . ?
C29 C30 C31 C32 0.2(5) . . . . ?
C30 C31 C32 N5 -0.3(5) . . . . ?
C30 C31 C32 C33 177.6(4) . . . . ?
C31 C32 C33 N6 -178.0(4) . . . . ?
N5 C32 C33 N6 -0.2(5) . . . . ?
N6 C34 C35 C36 175.7(4) . . . . ?
C41 C34 C35 C36 0.1(6) . . . . ?
C34 C35 C36 C38 1.2(7) . . . . ?
C34 C35 C36 C37 -177.2(4) . . . . ?
C35 C36 C38 C40 -1.3(7) . . . . ?
C37 C36 C38 C40 177.1(4) . . . . ?
C35 C36 C38 C39 -179.2(4) . . . . ?
C37 C36 C38 C39 -0.8(7) . . . . ?
C36 C38 C40 C41 0.1(6) . . . . ?
C39 C38 C40 C41 178.0(4) . . . . ?
C38 C40 C41 C34 1.2(6) . . . . ?
C38 C40 C41 N7 -179.2(4) . . . . ?
C35 C34 C41 C40 -1.3(6) . . . . ?
N6 C34 C41 C40 -177.2(3) . . . . ?
C35 C34 C41 N7 179.1(3) . . . . ?
N6 C34 C41 N7 3.2(5) . . . . ?
N8 C1 C42 N7 -0.6(5) . . . . ?
C2 C1 C42 N7 175.4(4) . . . . ?
K1 C1 C42 N7 -82.2(4) . . . . ?
N9 C43 C44 C45 1.9(8) . . . . ?
C43 C44 C45 C46 -1.9(10) . . . . ?
C44 C45 C46 C47 0.8(11) . . . . ?
C45 C46 C47 N9 0.4(10) . . . . ?
N10 C48 C49 C50 1.5(14) . . . . ?
C48 C49 C50 C51 -1.9(19) . . . . ?
C49 C50 C51 C52 1(2) . . . . ?
C50 C51 C52 N10 0.1(18) . . . . ?
N11 C53 C54 C55 1.8(10) . . . . ?
C53 C54 C55 C56 -1.3(10) . . . . ?
C54 C55 C56 C57 0.5(10) . . . . ?
C55 C56 C57 N11 -0.1(9) . . . . ?
N12 C58 C59 C60 0.4(8) . . . . ?
C58 C59 C60 C61 0.2(8) . . . . ?
C59 C60 C61 C62 0.1(8) . . . . ?
C60 C61 C62 N12 -1.1(9) . . . . ?
N15 C63 C64 C65 0.0(9) . . . . ?
C63 C64 C65 C66 -0.9(9) . . . . ?
C64 C65 C66 C67 -1.0(8) . . . . ?
C65 C66 C67 N15 3.9(9) . . . . ?
N13 C68 C69 C70 3.7(10) . . . . ?
C68 C69 C70 C71 -2.2(10) . . . . ?
C69 C70 C71 C72 0.0(10) . . . . ?
C70 C71 C72 N13 0.7(9) . . . . ?
N14 C74 C75 C76 -0.1(12) . . . . ?
C74 C75 C76 C77 0.1(12) . . . . ?
C75 C76 C77 C78 -0.1(10) . . . . ?
C76 C77 C78 N14 0.0(9) . . . . ?
C3 C4 N8 C1 1.1(4) . . . . ?
C5 C4 N8 C1 179.3(3) . . . . ?
K1 C4 N8 C1 79.4(2) . . . . ?
C3 C4 N8 U1 -155.1(3) . . . . ?
C5 C4 N8 U1 23.1(5) . . . . ?
K1 C4 N8 U1 -76.8(3) . . . . ?
C3 C4 N8 K1 -78.3(3) . . . . ?
C5 C4 N8 K1 99.9(3) . . . . ?
C2 C1 N8 C4 -1.4(4) . . . . ?
C42 C1 N8 C4 175.4(3) . . . . ?
K1 C1 N8 C4 -79.6(2) . . . . ?
C2 C1 N8 U1 160.7(2) . . . . ?
C42 C1 N8 U1 -22.5(4) . . . . ?
K1 C1 N8 U1 82.53(16) . . . . ?
C2 C1 N8 K1 78.2(3) . . . . ?
C42 C1 N8 K1 -105.1(3) . . . . ?
C9 C8 N1 C11 -1.6(4) . . . . ?
C5 C8 N1 C11 179.4(3) . . . . ?
K1 C8 N1 C11 -88.1(2) . . . . ?
C9 C8 N1 U1 151.3(3) . . . . ?
C5 C8 N1 U1 -27.7(5) . . . . ?
K1 C8 N1 U1 64.8(3) . . . . ?
C9 C8 N1 K1 86.5(3) . . . . ?
C5 C8 N1 K1 -92.5(3) . . . . ?
C10 C11 N1 C8 1.2(4) . . . . ?
C12 C11 N1 C8 -177.1(3) . . . . ?
C10 C11 N1 U1 -158.1(3) . . . . ?
C12 C11 N1 U1 23.6(4) . . . . ?
C10 C11 N1 K1 -78.1(3) . . . . ?
C12 C11 N1 K1 103.6(3) . . . . ?
C11 C12 N2 C13 -175.7(3) . . . . ?
C11 C12 N2 U1 -18.9(4) . . . . ?
C14 C13 N2 C12 39.2(5) . . . . ?
C20 C13 N2 C12 -143.1(4) . . . . ?
C14 C13 N2 U1 -114.9(4) . . . . ?
C20 C13 N2 U1 62.8(4) . . . . ?
C22 C21 N3 C20 -180.0(3) . . . . ?
C19 C20 N3 C21 -39.7(6) . . . . ?
C13 C20 N3 C21 141.0(4) . . . . ?
C24 C25 N4 C22 -0.1(4) . . . . ?
C26 C25 N4 C22 177.5(3) . . . . ?
C23 C22 N4 C25 0.0(4) . . . . ?
C21 C22 N4 C25 179.9(3) . . . . ?
C30 C29 N5 C32 -0.2(4) . . . . ?
C26 C29 N5 C32 -177.3(3) . . . . ?
C31 C32 N5 C29 0.3(4) . . . . ?
C33 C32 N5 C29 -177.9(3) . . . . ?
C32 C33 N6 C34 -176.6(3) . . . . ?
C35 C34 N6 C33 34.8(6) . . . . ?
C41 C34 N6 C33 -149.5(4) . . . . ?
C1 C42 N7 C41 -179.3(3) . . . . ?
C1 C42 N7 U1 21.8(4) . . . . ?
C40 C41 N7 C42 -46.1(5) . . . . ?
C34 C41 N7 C42 133.4(4) . . . . ?
C40 C41 N7 U1 109.4(4) . . . . ?
C34 C41 N7 U1 -71.0(4) . . . . ?
C46 C47 N9 C43 -0.4(7) . . . . ?
C46 C47 N9 U1 173.7(5) . . . . ?
C44 C43 N9 C47 -0.7(6) . . . . ?
C44 C43 N9 U1 -174.7(3) . . . . ?
C49 C48 N10 C52 -0.3(11) . . . . ?
C49 C48 N10 K1 163.6(7) . . . . ?
C51 C52 N10 C48 -0.5(12) . . . . ?
C51 C52 N10 K1 -157.7(8) . . . . ?
C56 C57 N11 C53 0.4(8) . . . . ?
C56 C57 N11 K1 157.7(4) . . . . ?
C54 C53 N11 C57 -1.3(8) . . . . ?
C54 C53 N11 K1 -161.0(5) . . . . ?
C61 C62 N12 C58 1.6(9) . . . . ?
C61 C62 N12 K1 -168.9(5) . . . . ?
C59 C58 N12 C62 -1.2(8) . . . . ?
C59 C58 N12 K1 167.9(4) . . . . ?
C69 C68 N13 C72 -3.0(9) . . . . ?
C71 C72 N13 C68 0.7(9) . . . . ?
C75 C74 N14 C78 0.1(10) . . . . ?
C77 C78 N14 C74 0.0(9) . . . . ?
C64 C63 N15 C67 2.7(9) . . . . ?
C66 C67 N15 C63 -4.6(9) . . . . ?
K1 O2 U1 O1 -158.5(17) . . . . ?
K1 O2 U1 N8 -27.77(12) . . . . ?
K1 O2 U1 N1 41.88(13) . . . . ?
K1 O2 U1 N9 -170.11(13) . . . . ?
K1 O2 U1 N2 106.36(13) . . . . ?
K1 O2 U1 N7 -92.36(13) . . . . ?
C4 N8 U1 O2 96.7(3) . . . . ?
C1 N8 U1 O2 -58.1(3) . . . . ?
K1 N8 U1 O2 21.57(9) . . . . ?
C4 N8 U1 O1 -86.3(3) . . . . ?
C1 N8 U1 O1 119.0(2) . . . . ?
K1 N8 U1 O1 -161.37(8) . . . . ?
C4 N8 U1 N1 8.8(3) . . . . ?
C1 N8 U1 N1 -146.0(3) . . . . ?
K1 N8 U1 N1 -66.31(9) . . . . ?
C4 N8 U1 N9 175.5(3) . . . . ?
C1 N8 U1 N9 20.7(3) . . . . ?
K1 N8 U1 N9 100.38(14) . . . . ?
C4 N8 U1 N2 24.8(4) . . . . ?
C1 N8 U1 N2 -130.0(2) . . . . ?
K1 N8 U1 N2 -50.36(13) . . . . ?
C4 N8 U1 N7 177.2(4) . . . . ?
C1 N8 U1 N7 22.4(2) . . . . ?
K1 N8 U1 N7 102.04(10) . . . . ?
C4 N8 U1 K1 75.1(3) . . . . ?
C1 N8 U1 K1 -79.6(2) . . . . ?
C8 N1 U1 O2 -93.6(3) . . . . ?
C11 N1 U1 O2 57.8(3) . . . . ?
K1 N1 U1 O2 -29.15(9) . . . . ?
C8 N1 U1 O1 87.8(3) . . . . ?
C11 N1 U1 O1 -120.8(3) . . . . ?
K1 N1 U1 O1 152.20(8) . . . . ?
C8 N1 U1 N8 -6.5(3) . . . . ?
C11 N1 U1 N8 144.9(3) . . . . ?
K1 N1 U1 N8 57.90(8) . . . . ?
C8 N1 U1 N9 -171.2(3) . . . . ?
C11 N1 U1 N9 -19.8(3) . . . . ?
K1 N1 U1 N9 -106.78(16) . . . . ?
C8 N1 U1 N2 -173.4(4) . . . . ?
C11 N1 U1 N2 -22.0(2) . . . . ?
K1 N1 U1 N2 -109.01(10) . . . . ?
C8 N1 U1 N7 -20.8(4) . . . . ?
C11 N1 U1 N7 130.6(2) . . . . ?
K1 N1 U1 N7 43.63(13) . . . . ?
C8 N1 U1 K1 -64.4(3) . . . . ?
C11 N1 U1 K1 87.0(2) . . . . ?
C47 N9 U1 O2 5.9(3) . . . . ?
C43 N9 U1 O2 179.6(3) . . . . ?
C47 N9 U1 O1 -173.3(3) . . . . ?
C43 N9 U1 O1 0.4(3) . . . . ?
C47 N9 U1 N8 -72.9(4) . . . . ?
C43 N9 U1 N8 100.9(3) . . . . ?
C47 N9 U1 N1 83.7(4) . . . . ?
C43 N9 U1 N1 -102.6(3) . . . . ?
C47 N9 U1 N2 85.7(3) . . . . ?
C43 N9 U1 N2 -100.6(3) . . . . ?
C47 N9 U1 N7 -74.4(3) . . . . ?
C43 N9 U1 N7 99.3(3) . . . . ?
C47 N9 U1 K1 -1.6(4) . . . . ?
C43 N9 U1 K1 172.2(3) . . . . ?
C12 N2 U1 O2 -70.1(3) . . . . ?
C13 N2 U1 O2 85.1(3) . . . . ?
C12 N2 U1 O1 113.8(3) . . . . ?
C13 N2 U1 O1 -90.9(3) . . . . ?
C12 N2 U1 N8 4.7(3) . . . . ?
C13 N2 U1 N8 159.9(2) . . . . ?
C12 N2 U1 N1 21.3(2) . . . . ?
C13 N2 U1 N1 176.5(3) . . . . ?
C12 N2 U1 N9 -157.5(3) . . . . ?
C13 N2 U1 N9 -2.3(3) . . . . ?
C12 N2 U1 N7 -112.4(3) . . . . ?
C13 N2 U1 N7 42.8(4) . . . . ?
C12 N2 U1 K1 -33.1(3) . . . . ?
C13 N2 U1 K1 122.1(3) . . . . ?
C42 N7 U1 O2 67.8(2) . . . . ?
C41 N7 U1 O2 -88.8(3) . . . . ?
C42 N7 U1 O1 -115.7(2) . . . . ?
C41 N7 U1 O1 87.6(3) . . . . ?
C42 N7 U1 N8 -22.7(2) . . . . ?
C41 N7 U1 N8 -179.4(3) . . . . ?
C42 N7 U1 N1 -7.9(3) . . . . ?
C41 N7 U1 N1 -164.5(3) . . . . ?
C42 N7 U1 N9 156.2(2) . . . . ?
C41 N7 U1 N9 -0.4(3) . . . . ?
C42 N7 U1 N2 110.1(3) . . . . ?
C41 N7 U1 N2 -46.5(4) . . . . ?
C42 N7 U1 K1 28.8(2) . . . . ?
C41 N7 U1 K1 -127.9(3) . . . . ?
U1 O2 K1 N11 -147.52(15) . . . . ?
U1 O2 K1 N12 -108.1(17) . . . . ?
U1 O2 K1 N10 144.13(16) . . . . ?
U1 O2 K1 N8 25.48(12) . . . . ?
U1 O2 K1 C4 14.70(14) . . . . ?
U1 O2 K1 C1 52.25(13) . . . . ?
U1 O2 K1 N1 -35.88(11) . . . . ?
U1 O2 K1 C3 31.55(15) . . . . ?
U1 O2 K1 C2 53.53(14) . . . . ?
U1 O2 K1 C8 -28.85(13) . . . . ?
C57 N11 K1 O2 -145.7(4) . . . . ?
C53 N11 K1 O2 12.2(3) . . . . ?
C57 N11 K1 N12 36.7(4) . . . . ?
C53 N11 K1 N12 -165.4(3) . . . . ?
C57 N11 K1 N10 -59.0(4) . . . . ?
C53 N11 K1 N10 98.9(4) . . . . ?
C57 N11 K1 N8 -156.0(3) . . . . ?
C53 N11 K1 N8 1.9(4) . . . . ?
C57 N11 K1 C4 161.9(3) . . . . ?
C53 N11 K1 C4 -40.2(5) . . . . ?
C57 N11 K1 C1 -113.0(4) . . . . ?
C53 N11 K1 C1 44.9(4) . . . . ?
C57 N11 K1 N1 159.4(4) . . . . ?
C53 N11 K1 N1 -42.7(4) . . . . ?
C57 N11 K1 C3 49(2) . . . . ?
C53 N11 K1 C3 -153.1(18) . . . . ?
C57 N11 K1 C2 -70.5(5) . . . . ?
C53 N11 K1 C2 87.4(5) . . . . ?
C57 N11 K1 C8 139.2(4) . . . . ?
C53 N11 K1 C8 -62.9(4) . . . . ?
C57 N11 K1 U1 -159.2(4) . . . . ?
C53 N11 K1 U1 -1.3(4) . . . . ?
C62 N12 K1 O2 105.3(17) . . . . ?
C58 N12 K1 O2 -63.8(18) . . . . ?
C62 N12 K1 N11 144.4(4) . . . . ?
C58 N12 K1 N11 -24.7(4) . . . . ?
C62 N12 K1 N10 -147.4(4) . . . . ?
C58 N12 K1 N10 43.5(4) . . . . ?
C62 N12 K1 N8 -26.8(4) . . . . ?
C58 N12 K1 N8 164.1(4) . . . . ?
C62 N12 K1 C4 -17.2(4) . . . . ?
C58 N12 K1 C4 173.7(4) . . . . ?
C62 N12 K1 C1 -54.5(4) . . . . ?
C58 N12 K1 C1 136.4(4) . . . . ?
C62 N12 K1 N1 35.1(4) . . . . ?
C58 N12 K1 N1 -134.0(4) . . . . ?
C62 N12 K1 C3 -34.8(4) . . . . ?
C58 N12 K1 C3 156.0(4) . . . . ?
C62 N12 K1 C2 -56.4(4) . . . . ?
C58 N12 K1 C2 134.5(4) . . . . ?
C62 N12 K1 C8 26.6(4) . . . . ?
C58 N12 K1 C8 -142.5(4) . . . . ?
C62 N12 K1 U1 5.0(6) . . . . ?
C58 N12 K1 U1 -164.1(3) . . . . ?
C48 N10 K1 O2 7.2(4) . . . . ?
C52 N10 K1 O2 165.9(6) . . . . ?
C48 N10 K1 N11 -75.5(4) . . . . ?
C52 N10 K1 N11 83.3(6) . . . . ?
C48 N10 K1 N12 -169.3(4) . . . . ?
C52 N10 K1 N12 -10.5(6) . . . . ?
C48 N10 K1 N8 64.2(4) . . . . ?
C52 N10 K1 N8 -137.0(6) . . . . ?
C48 N10 K1 C4 85.8(4) . . . . ?
C52 N10 K1 C4 -115.4(6) . . . . ?
C48 N10 K1 C1 76.3(4) . . . . ?
C52 N10 K1 C1 -125.0(6) . . . . ?
C48 N10 K1 N1 7.2(5) . . . . ?
C52 N10 K1 N1 165.9(5) . . . . ?
C48 N10 K1 C3 108.3(4) . . . . ?
C52 N10 K1 C3 -93.0(6) . . . . ?
C48 N10 K1 C2 100.3(4) . . . . ?
C52 N10 K1 C2 -100.9(6) . . . . ?
C48 N10 K1 C8 31.6(7) . . . . ?
C52 N10 K1 C8 -169.7(5) . . . . ?
C48 N10 K1 U1 22.1(4) . . . . ?
C52 N10 K1 U1 -179.2(6) . . . . ?
C4 N8 K1 O2 -153.7(2) . . . . ?
C1 N8 K1 O2 99.1(2) . . . . ?
U1 N8 K1 O2 -16.28(7) . . . . ?
C4 N8 K1 N11 -142.2(2) . . . . ?
C1 N8 K1 N11 110.6(2) . . . . ?
U1 N8 K1 N11 -4.8(2) . . . . ?
C4 N8 K1 N12 23.2(2) . . . . ?
C1 N8 K1 N12 -84.0(2) . . . . ?
U1 N8 K1 N12 160.61(11) . . . . ?
C4 N8 K1 N10 136.5(2) . . . . ?
C1 N8 K1 N10 29.3(2) . . . . ?
U1 N8 K1 N10 -86.13(15) . . . . ?
C1 N8 K1 C4 -107.2(3) . . . . ?
U1 N8 K1 C4 137.4(2) . . . . ?
C4 N8 K1 C1 107.2(3) . . . . ?
U1 N8 K1 C1 -115.4(2) . . . . ?
C4 N8 K1 N1 -83.4(2) . . . . ?
C1 N8 K1 N1 169.4(2) . . . . ?
U1 N8 K1 N1 54.02(8) . . . . ?
C4 N8 K1 C3 35.5(2) . . . . ?
C1 N8 K1 C3 -71.7(2) . . . . ?
U1 N8 K1 C3 172.85(17) . . . . ?
C4 N8 K1 C2 72.2(2) . . . . ?
C1 N8 K1 C2 -35.0(2) . . . . ?
U1 N8 K1 C2 -150.37(16) . . . . ?
C4 N8 K1 C8 -54.7(2) . . . . ?
C1 N8 K1 C8 -161.9(2) . . . . ?
U1 N8 K1 C8 82.67(11) . . . . ?
C4 N8 K1 U1 -137.4(2) . . . . ?
C1 N8 K1 U1 115.4(2) . . . . ?
N8 C4 K1 O2 23.3(2) . . . . ?
C3 C4 K1 O2 136.4(2) . . . . ?
C5 C4 K1 O2 -93.6(2) . . . . ?
N8 C4 K1 N11 75.0(4) . . . . ?
C3 C4 K1 N11 -171.9(3) . . . . ?
C5 C4 K1 N11 -41.9(4) . . . . ?
N8 C4 K1 N12 -159.9(2) . . . . ?
C3 C4 K1 N12 -46.7(3) . . . . ?
C5 C4 K1 N12 83.3(2) . . . . ?
N8 C4 K1 N10 -54.6(3) . . . . ?
C3 C4 K1 N10 58.6(3) . . . . ?
C5 C4 K1 N10 -171.4(2) . . . . ?
C3 C4 K1 N8 113.2(3) . . . . ?
C5 C4 K1 N8 -116.9(3) . . . . ?
N8 C4 K1 C1 -39.48(19) . . . . ?
C3 C4 K1 C1 73.7(3) . . . . ?
C5 C4 K1 C1 -156.3(3) . . . . ?
N8 C4 K1 N1 78.0(2) . . . . ?
C3 C4 K1 N1 -168.9(3) . . . . ?
C5 C4 K1 N1 -38.90(19) . . . . ?
N8 C4 K1 C3 -113.2(3) . . . . ?
C5 C4 K1 C3 130.0(4) . . . . ?
N8 C4 K1 C2 -77.6(2) . . . . ?
C3 C4 K1 C2 35.6(2) . . . . ?
C5 C4 K1 C2 165.5(3) . . . . ?
N8 C4 K1 C8 105.2(3) . . . . ?
C3 C4 K1 C8 -141.6(3) . . . . ?
C5 C4 K1 C8 -11.61(18) . . . . ?
N8 C4 K1 U1 30.37(18) . . . . ?
C3 C4 K1 U1 143.5(3) . . . . ?
C5 C4 K1 U1 -86.5(2) . . . . ?
N8 C1 K1 O2 -69.75(19) . . . . ?
C2 C1 K1 O2 176.9(2) . . . . ?
C42 C1 K1 O2 45.8(2) . . . . ?
N8 C1 K1 N11 -104.5(3) . . . . ?
C2 C1 K1 N11 142.1(3) . . . . ?
C42 C1 K1 N11 11.1(4) . . . . ?
N8 C1 K1 N12 108.9(2) . . . . ?
C2 C1 K1 N12 -4.5(3) . . . . ?
C42 C1 K1 N12 -135.6(3) . . . . ?
N8 C1 K1 N10 -153.0(2) . . . . ?
C2 C1 K1 N10 93.6(3) . . . . ?
C42 C1 K1 N10 -37.4(3) . . . . ?
C2 C1 K1 N8 -113.4(3) . . . . ?
C42 C1 K1 N8 115.6(3) . . . . ?
N8 C1 K1 C4 38.79(19) . . . . ?
C2 C1 K1 C4 -74.6(3) . . . . ?
C42 C1 K1 C4 154.4(3) . . . . ?
N8 C1 K1 N1 -8.6(2) . . . . ?
C2 C1 K1 N1 -122.0(2) . . . . ?
C42 C1 K1 N1 107.0(3) . . . . ?
N8 C1 K1 C3 77.2(2) . . . . ?
C2 C1 K1 C3 -36.1(2) . . . . ?
C42 C1 K1 C3 -167.2(3) . . . . ?
N8 C1 K1 C2 113.4(3) . . . . ?
C42 C1 K1 C2 -131.1(4) . . . . ?
N8 C1 K1 C8 14.9(2) . . . . ?
C2 C1 K1 C8 -98.5(2) . . . . ?
C42 C1 K1 C8 130.5(3) . . . . ?
N8 C1 K1 U1 -45.66(17) . . . . ?
C2 C1 K1 U1 -159.0(3) . . . . ?
C42 C1 K1 U1 69.9(2) . . . . ?
C8 N1 K1 O2 162.0(2) . . . . ?
C11 N1 K1 O2 -91.6(2) . . . . ?
U1 N1 K1 O2 22.67(7) . . . . ?
C8 N1 K1 N11 -127.5(2) . . . . ?
C11 N1 K1 N11 -21.2(2) . . . . ?
U1 N1 K1 N11 93.13(10) . . . . ?
C8 N1 K1 N12 -22.1(2) . . . . ?
C11 N1 K1 N12 84.3(2) . . . . ?
U1 N1 K1 N12 -161.41(11) . . . . ?
C8 N1 K1 N10 162.0(2) . . . . ?
C11 N1 K1 N10 -91.6(3) . . . . ?
U1 N1 K1 N10 22.7(2) . . . . ?
C8 N1 K1 N8 84.6(2) . . . . ?
C11 N1 K1 N8 -169.0(2) . . . . ?
U1 N1 K1 N8 -54.72(9) . . . . ?
C8 N1 K1 C4 53.7(2) . . . . ?
C11 N1 K1 C4 160.0(2) . . . . ?
U1 N1 K1 C4 -85.68(11) . . . . ?
C8 N1 K1 C1 89.2(2) . . . . ?
C11 N1 K1 C1 -164.4(2) . . . . ?
U1 N1 K1 C1 -50.13(9) . . . . ?
C8 N1 K1 C3 49.0(2) . . . . ?
C11 N1 K1 C3 155.4(2) . . . . ?
U1 N1 K1 C3 -90.32(10) . . . . ?
C8 N1 K1 C2 68.9(2) . . . . ?
C11 N1 K1 C2 175.3(2) . . . . ?
U1 N1 K1 C2 -70.38(9) . . . . ?
C11 N1 K1 C8 106.4(3) . . . . ?
U1 N1 K1 C8 -139.3(2) . . . . ?
C8 N1 K1 U1 139.3(2) . . . . ?
C11 N1 K1 U1 -114.3(2) . . . . ?
C2 C3 K1 O2 68.2(3) . . . . ?
C4 C3 K1 O2 -44.8(3) . . . . ?
C2 C3 K1 N11 -126.7(18) . . . . ?
C4 C3 K1 N11 120.4(19) . . . . ?
C2 C3 K1 N12 -114.3(3) . . . . ?
C4 C3 K1 N12 132.8(3) . . . . ?
C2 C3 K1 N10 -20.2(3) . . . . ?
C4 C3 K1 N10 -133.1(3) . . . . ?
C2 C3 K1 N8 76.5(3) . . . . ?
C4 C3 K1 N8 -36.5(2) . . . . ?
C2 C3 K1 C4 112.9(4) . . . . ?
C2 C3 K1 C1 36.7(2) . . . . ?
C4 C3 K1 C1 -76.2(3) . . . . ?
C2 C3 K1 N1 122.1(3) . . . . ?
C4 C3 K1 N1 9.2(2) . . . . ?
C4 C3 K1 C2 -112.9(4) . . . . ?
C2 C3 K1 C8 141.3(3) . . . . ?
C4 C3 K1 C8 28.4(2) . . . . ?
C2 C3 K1 U1 81.2(2) . . . . ?
C4 C3 K1 U1 -31.7(2) . . . . ?
C1 C2 K1 O2 -2.9(2) . . . . ?
C3 C2 K1 O2 -114.9(2) . . . . ?
C1 C2 K1 N11 -75.8(4) . . . . ?
C3 C2 K1 N11 172.2(3) . . . . ?
C1 C2 K1 N12 175.9(2) . . . . ?
C3 C2 K1 N12 63.9(3) . . . . ?
C1 C2 K1 N10 -86.5(3) . . . . ?
C3 C2 K1 N10 161.5(3) . . . . ?
C1 C2 K1 N8 36.8(2) . . . . ?
C3 C2 K1 N8 -75.2(3) . . . . ?
C1 C2 K1 C4 75.7(2) . . . . ?
C3 C2 K1 C4 -36.3(2) . . . . ?
C3 C2 K1 C1 -112.0(4) . . . . ?
C1 C2 K1 N1 56.0(2) . . . . ?
C3 C2 K1 N1 -56.0(2) . . . . ?
C1 C2 K1 C3 112.0(4) . . . . ?
C1 C2 K1 C8 77.6(2) . . . . ?
C3 C2 K1 C8 -34.4(2) . . . . ?
C1 C2 K1 U1 17.5(2) . . . . ?
C3 C2 K1 U1 -94.5(2) . . . . ?
N1 C8 K1 O2 -15.5(2) . . . . ?
C9 C8 K1 O2 -126.3(3) . . . . ?
C5 C8 K1 O2 103.8(2) . . . . ?
N1 C8 K1 N11 59.4(2) . . . . ?
C9 C8 K1 N11 -51.3(3) . . . . ?
C5 C8 K1 N11 178.8(2) . . . . ?
N1 C8 K1 N12 160.8(2) . . . . ?
C9 C8 K1 N12 50.0(3) . . . . ?
C5 C8 K1 N12 -79.9(2) . . . . ?
N1 C8 K1 N10 -40.1(5) . . . . ?
C9 C8 K1 N10 -150.8(4) . . . . ?
C5 C8 K1 N10 79.3(5) . . . . ?
N1 C8 K1 N8 -78.2(2) . . . . ?
C9 C8 K1 N8 171.1(3) . . . . ?
C5 C8 K1 N8 41.18(19) . . . . ?
N1 C8 K1 C4 -108.1(3) . . . . ?
C9 C8 K1 C4 141.2(3) . . . . ?
C5 C8 K1 C4 11.25(18) . . . . ?
N1 C8 K1 C1 -85.9(2) . . . . ?
C9 C8 K1 C1 163.3(3) . . . . ?
C5 C8 K1 C1 33.4(2) . . . . ?
C9 C8 K1 N1 -110.7(3) . . . . ?
C5 C8 K1 N1 119.4(3) . . . . ?
N1 C8 K1 C3 -124.6(2) . . . . ?
C9 C8 K1 C3 124.7(3) . . . . ?
C5 C8 K1 C3 -5.2(2) . . . . ?
N1 C8 K1 C2 -109.9(2) . . . . ?
C9 C8 K1 C2 139.3(3) . . . . ?
C5 C8 K1 C2 9.4(2) . . . . ?
N1 C8 K1 U1 -29.36(18) . . . . ?
C9 C8 K1 U1 -140.1(3) . . . . ?
C5 C8 K1 U1 90.0(2) . . . . ?
O1 U1 K1 O2 177.56(19) . . . . ?
N8 U1 K1 O2 144.20(16) . . . . ?
N1 U1 K1 O2 -129.13(16) . . . . ?
N9 U1 K1 O2 11.98(16) . . . . ?
N2 U1 K1 O2 -70.67(15) . . . . ?
N7 U1 K1 O2 81.70(15) . . . . ?
O2 U1 K1 N11 32.82(15) . . . . ?
O1 U1 K1 N11 -149.62(15) . . . . ?
N8 U1 K1 N11 177.02(13) . . . . ?
N1 U1 K1 N11 -96.32(12) . . . . ?
N9 U1 K1 N11 44.80(13) . . . . ?
N2 U1 K1 N11 -37.85(10) . . . . ?
N7 U1 K1 N11 114.52(10) . . . . ?
O2 U1 K1 N12 171.4(3) . . . . ?
O1 U1 K1 N12 -11.1(3) . . . . ?
N8 U1 K1 N12 -44.4(2) . . . . ?
N1 U1 K1 N12 42.2(2) . . . . ?
N9 U1 K1 N12 -176.6(2) . . . . ?
N2 U1 K1 N12 100.7(2) . . . . ?
N7 U1 K1 N12 -106.9(2) . . . . ?
O2 U1 K1 N10 -36.84(17) . . . . ?
O1 U1 K1 N10 140.71(15) . . . . ?
N8 U1 K1 N10 107.36(14) . . . . ?
N1 U1 K1 N10 -165.98(13) . . . . ?
N9 U1 K1 N10 -24.87(14) . . . . ?
N2 U1 K1 N10 -107.51(12) . . . . ?
N7 U1 K1 N10 44.85(12) . . . . ?
O2 U1 K1 N8 -144.20(16) . . . . ?
O1 U1 K1 N8 33.35(15) . . . . ?
N1 U1 K1 N8 86.66(11) . . . . ?
N9 U1 K1 N8 -132.23(12) . . . . ?
N2 U1 K1 N8 145.13(11) . . . . ?
N7 U1 K1 N8 -62.51(10) . . . . ?
O2 U1 K1 C4 -163.19(16) . . . . ?
O1 U1 K1 C4 14.37(15) . . . . ?
N8 U1 K1 C4 -18.98(12) . . . . ?
N1 U1 K1 C4 67.68(11) . . . . ?
N9 U1 K1 C4 -151.21(12) . . . . ?
N2 U1 K1 C4 126.14(10) . . . . ?
N7 U1 K1 C4 -81.49(10) . . . . ?
O2 U1 K1 C1 -116.37(16) . . . . ?
O1 U1 K1 C1 61.19(15) . . . . ?
N8 U1 K1 C1 27.84(12) . . . . ?
N1 U1 K1 C1 114.50(11) . . . . ?
N9 U1 K1 C1 -104.39(12) . . . . ?
N2 U1 K1 C1 172.97(10) . . . . ?
N7 U1 K1 C1 -34.67(10) . . . . ?
O2 U1 K1 N1 129.13(16) . . . . ?
O1 U1 K1 N1 -53.31(14) . . . . ?
N8 U1 K1 N1 -86.66(10) . . . . ?
N9 U1 K1 N1 141.11(12) . . . . ?
N2 U1 K1 N1 58.47(10) . . . . ?
N7 U1 K1 N1 -149.17(10) . . . . ?
O2 U1 K1 C3 -148.90(15) . . . . ?
O1 U1 K1 C3 28.65(15) . . . . ?
N8 U1 K1 C3 -4.70(11) . . . . ?
N1 U1 K1 C3 81.96(11) . . . . ?
N9 U1 K1 C3 -136.93(12) . . . . ?
N2 U1 K1 C3 140.43(10) . . . . ?
N7 U1 K1 C3 -67.21(9) . . . . ?
O2 U1 K1 C2 -124.94(15) . . . . ?
O1 U1 K1 C2 52.62(14) . . . . ?
N8 U1 K1 C2 19.27(11) . . . . ?
N1 U1 K1 C2 105.93(11) . . . . ?
N9 U1 K1 C2 -112.96(11) . . . . ?
N2 U1 K1 C2 164.40(10) . . . . ?
N7 U1 K1 C2 -43.24(9) . . . . ?
O2 U1 K1 C8 146.37(15) . . . . ?
O1 U1 K1 C8 -36.08(15) . . . . ?
N8 U1 K1 C8 -69.43(11) . . . . ?
N1 U1 K1 C8 17.23(11) . . . . ?
N9 U1 K1 C8 158.34(12) . . . . ?
N2 U1 K1 C8 75.70(10) . . . . ?
N7 U1 K1 C8 -131.94(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.088
_refine_diff_density_min         -0.995
_refine_diff_density_rms         0.082
