#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:58:14 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180282 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/68/7116858.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7116858
loop_
_publ_author_name
'Markus Zegke'
'Gary S. Nichol'
'Polly L. Arnold'
'Jason B. Love'
_publ_section_title
;
 Catalytic one-electron reduction of uranyl(VI) to Group 1 uranyl(V)
 complexes via Al(III) coordination
;
_journal_name_full               Chem.Commun.
_journal_page_first              5876
_journal_paper_doi               10.1039/C5cc00867K
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C94 H94 Li2 N18 O4 U2, 5(C6 H6)'
_chemical_formula_sum            'C124 H124 Li2 N18 O4 U2'
_chemical_formula_weight         2420.35
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-29 deposited with the CCDC.
2015-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                99.705(5)
_cell_angle_beta                 90.311(5)
_cell_angle_gamma                114.231(5)
_cell_formula_units_Z            1
_cell_length_a                   11.963(5)
_cell_length_b                   14.243(5)
_cell_length_c                   17.926(5)
_cell_measurement_reflns_used    21388
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      29.9483
_cell_measurement_theta_min      2.9210
_cell_volume                     2736.0(17)
_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_collection
;
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_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 16.1042
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0716
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21299
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    3.019
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85081
_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_crystal_colour            Red
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.3746
_exptl_crystal_size_mid          0.1856
_exptl_crystal_size_min          0.1567
_refine_diff_density_max         4.259
_refine_diff_density_min         -2.061
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         21299
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0510P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0961
_reflns_number_gt                16404
_reflns_number_total             21299
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c5cc00867k2.cif
_cod_data_source_block           p12124
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7116858
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
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 .
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 C1 C2 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_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 C1 C2 C3 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 .
