# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H106 Li2 N5 O2 Sm, C7H8'
_chemical_formula_sum            'C75 H114 Li2 N5 O2 Sm'
_chemical_formula_weight         1281.94

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'
Sm Sm -0.1638 3.4418 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14

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                   22.578(5)
_cell_length_b                   13.985(3)
_cell_length_c                   23.894(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.690(5)
_cell_angle_gamma                90.00
_cell_volume                     7298(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    28238
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      28.0

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.70
_exptl_crystal_size_min          0.50
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2732
_exptl_absorpt_coefficient_mu    0.850
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5152
_exptl_absorpt_correction_T_max  0.6760
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.63
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            40598
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_av_unetI/netI     0.0899
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         27.56
_reflns_number_total             16410
_reflns_number_gt                9767
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CrystalStructure 3.7.0'

_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 > 2sigma(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)+(0.0984P)²+9.3751P] 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     SHELXL
_refine_ls_extinction_coef       0.0039(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         16410
_refine_ls_number_parameters     794
_refine_ls_number_restraints     348
_refine_ls_R_factor_all          0.1220
_refine_ls_R_factor_gt           0.0767
_refine_ls_wR_factor_ref         0.2460
_refine_ls_wR_factor_gt          0.1893
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.000
_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
Sm1 Sm 0.246328(14) 0.10696(2) 0.253161(13) 0.04931(16) Uani 1 1 d . E .
Li1 Li 0.1729(5) -0.0503(8) 0.3005(5) 0.067(3) Uani 1 1 d . E .
Li2 Li 0.3384(6) 0.2757(9) 0.2965(7) 0.081(4) Uani 1 1 d D . .
N1 N 0.2542(3) 0.0474(5) 0.1650(3) 0.0675(15) Uani 1 1 d D . .
H1N H 0.2899(17) 0.021(5) 0.174(3) 0.081 Uiso 1 1 d D . .
N2 N 0.1480(3) 0.0294(5) 0.2259(2) 0.0645(14) Uani 1 1 d D . .
H2N H 0.161(3) -0.009(4) 0.202(2) 0.077 Uiso 1 1 d D . .
N3 N 0.2549(3) 0.0110(4) 0.3398(2) 0.0582(13) Uani 1 1 d D . .
H3N H 0.236(3) 0.054(4) 0.356(3) 0.070 Uiso 1 1 d D . .
N4 N 0.3548(3) 0.1311(4) 0.2911(3) 0.0658(15) Uani 1 1 d D E .
H4N H 0.3283(12) 0.085(3) 0.293(2) 0.079 Uiso 1 1 d D . .
N5 N 0.2447(3) 0.2781(4) 0.2639(2) 0.0602(13) Uani 1 1 d D E .
H5N H 0.2101(18) 0.248(3) 0.2471(19) 0.072 Uiso 1 1 d D . .
O1 O 0.1310(2) -0.1460(4) 0.3301(2) 0.0813(15) Uani 1 1 d D . .
C1 C 0.2213(3) 0.0297(5) 0.1077(3) 0.0621(16) Uani 1 1 d . N .
C2 C 0.2306(4) -0.0554(6) 0.0775(3) 0.073(2) Uani 1 1 d . . .
C3 C 0.1946(5) -0.0687(7) 0.0214(4) 0.099(3) Uani 1 1 d . N .
H3 H 0.2000 -0.1252 0.0020 0.119 Uiso 1 1 calc R . .
C4 C 0.1522(5) -0.0047(8) -0.0067(4) 0.103(3) Uani 1 1 d . . .
H4 H 0.1299 -0.0153 -0.0451 0.124 Uiso 1 1 calc R N .
C5 C 0.1428(5) 0.0758(7) 0.0226(4) 0.096(3) Uani 1 1 d . N .
H5 H 0.1125 0.1194 0.0040 0.115 Uiso 1 1 calc R . .
C6 C 0.1765(4) 0.0959(5) 0.0795(3) 0.0692(19) Uani 1 1 d . . .
C7 C 0.2765(4) -0.1282(6) 0.1042(4) 0.095(3) Uani 1 1 d DU B .
H7 H 0.2768 -0.1270 0.1457 0.114 Uiso 1 1 calc R A 1
C8 C 0.2689(10) -0.2360(12) 0.0875(17) 0.104(7) Uani 0.50 1 d PDU B 1
H8A H 0.3038 -0.2716 0.1099 0.156 Uiso 0.50 1 calc PR B 1
H8B H 0.2665 -0.2432 0.0466 0.156 Uiso 0.50 1 calc PR B 1
H8C H 0.2317 -0.2603 0.0956 0.156 Uiso 0.50 1 calc PR B 1
C9 C 0.3434(12) -0.103(4) 0.1036(19) 0.122(10) Uani 0.50 1 d PDU B 1
H9A H 0.3707 -0.1536 0.1219 0.183 Uiso 0.50 1 calc PR B 1
H9B H 0.3553 -0.0434 0.1245 0.183 Uiso 0.50 1 calc PR B 1
H9C H 0.3460 -0.0950 0.0639 0.183 Uiso 0.50 1 calc PR B 1
C8A C 0.2473(9) -0.2292(11) 0.0906(15) 0.092(6) Uani 0.50 1 d PDU B 2
H8A1 H 0.2770 -0.2777 0.1079 0.137 Uiso 0.50 1 calc PR B 2
H8A2 H 0.2347 -0.2384 0.0490 0.137 Uiso 0.50 1 calc PR B 2
H8A3 H 0.2118 -0.2343 0.1064 0.137 Uiso 0.50 1 calc PR B 2
C9A C 0.3345(15) -0.117(3) 0.080(2) 0.129(12) Uani 0.50 1 d PDU B 2
H9A1 H 0.3647 -0.1647 0.0980 0.194 Uiso 0.50 1 calc PR B 2
H9A2 H 0.3516 -0.0537 0.0893 0.194 Uiso 0.50 1 calc PR B 2
H9A3 H 0.3231 -0.1261 0.0387 0.194 Uiso 0.50 1 calc PR B 2
C10 C 0.1660(4) 0.1907(5) 0.1057(3) 0.0712(19) Uani 1 1 d . N .
H10 H 0.1917 0.1910 0.1459 0.085 Uiso 1 1 calc R . .
C11 C 0.1005(4) 0.2073(7) 0.1087(4) 0.107(3) Uani 1 1 d . . .
H11A H 0.0736 0.2069 0.0699 0.161 Uiso 1 1 calc R N .
H11B H 0.0976 0.2687 0.1267 0.161 Uiso 1 1 calc R . .
H11C H 0.0883 0.1570 0.1314 0.161 Uiso 1 1 calc R . .
C12 C 0.1872(5) 0.2736(6) 0.0746(4) 0.099(3) Uani 1 1 d . . .
H12A H 0.2309 0.2683 0.0787 0.148 Uiso 1 1 calc R N .
H12B H 0.1784 0.3334 0.0914 0.148 Uiso 1 1 calc R . .
H12C H 0.1658 0.2719 0.0339 0.148 Uiso 1 1 calc R . .
C13 C 0.0843(3) 0.0244(5) 0.2166(3) 0.0601(16) Uani 1 1 d . E .
C14 C 0.0462(3) -0.0304(5) 0.1698(3) 0.0698(19) Uani 1 1 d . . .
C15 C -0.0164(4) -0.0339(7) 0.1647(4) 0.089(2) Uani 1 1 d . N .
H15 H -0.0412 -0.0693 0.1342 0.106 Uiso 1 1 calc R . .
C16 C -0.0434(4) 0.0126(7) 0.2023(5) 0.097(3) Uani 1 1 d . . .
H16 H -0.0857 0.0075 0.1986 0.117 Uiso 1 1 calc R N .
C17 C -0.0069(4) 0.0666(7) 0.2455(4) 0.088(3) Uani 1 1 d . N .
H17 H -0.0254 0.0994 0.2710 0.106 Uiso 1 1 calc R . .
C18 C 0.0553(3) 0.0751(6) 0.2534(3) 0.0700(18) Uani 1 1 d . . .
C19 C 0.0740(4) -0.0864(7) 0.1292(3) 0.083(2) Uani 1 1 d . N .
H19 H 0.1092 -0.0486 0.1238 0.099 Uiso 1 1 calc R . .
C20 C 0.0993(5) -0.1822(7) 0.1547(4) 0.105(3) Uani 1 1 d . . .
H20A H 0.1214 -0.1736 0.1949 0.157 Uiso 1 1 calc R N .
H20B H 0.1269 -0.2075 0.1331 0.157 Uiso 1 1 calc R . .
H20C H 0.0658 -0.2267 0.1524 0.157 Uiso 1 1 calc R . .
C21 C 0.0310(5) -0.1012(8) 0.0689(4) 0.114(4) Uani 1 1 d . . .
H21A H 0.0492 -0.1464 0.0474 0.171 Uiso 1 1 calc R N .
H21B H 0.0244 -0.0407 0.0485 0.171 Uiso 1 1 calc R . .
H21C H -0.0079 -0.1261 0.0727 0.171 Uiso 1 1 calc R . .
C22 C 0.0930(4) 0.1376(6) 0.3010(3) 0.076(2) Uani 1 1 d D D .
H22 H 0.1364 0.1219 0.3038 0.091 Uiso 1 1 calc R C 1
C23 C 0.086(2) 0.2463(11) 0.2881(13) 0.099(3) Uani 0.50 1 d PD D 1
H23A H 0.1116 0.2817 0.3200 0.148 Uiso 0.50 1 calc PR D 1
H23B H 0.0434 0.2647 0.2834 0.148 Uiso 0.50 1 calc PR D 1
H23C H 0.0980 0.2604 0.2529 0.148 Uiso 0.50 1 calc PR D 1
C24 C 0.0796(12) 0.1033(13) 0.3590(8) 0.099(3) Uani 0.50 1 d PD D 1
H24A H 0.1036 0.1411 0.3908 0.148 Uiso 0.50 1 calc PR D 1
H24B H 0.0906 0.0364 0.3653 0.148 Uiso 0.50 1 calc PR D 1
H24C H 0.0364 0.1113 0.3568 0.148 Uiso 0.50 1 calc PR D 1
C23A C 0.093(2) 0.2403(12) 0.2754(13) 0.099(3) Uani 0.50 1 d PD D 2
H23D H 0.1170 0.2825 0.3046 0.148 Uiso 0.50 1 calc PR D 2
H23E H 0.0509 0.2638 0.2637 0.148 Uiso 0.50 1 calc PR D 2
H23F H 0.1099 0.2385 0.2421 0.148 Uiso 0.50 1 calc PR D 2
C24A C 0.0712(11) 0.1471(15) 0.3582(7) 0.099(3) Uani 0.50 1 d PD D 2
H24D H 0.0994 0.1880 0.3852 0.148 Uiso 0.50 1 calc PR D 2
H24E H 0.0704 0.0843 0.3752 0.148 Uiso 0.50 1 calc PR D 2
H24F H 0.0305 0.1747 0.3494 0.148 Uiso 0.50 1 calc PR D 2
C25 C 0.2901(4) -0.0605(7) 0.3739(4) 0.0985(12) Uani 1 1 d . E .
C26 C 0.3026(5) -0.0610(7) 0.4356(4) 0.0985(12) Uani 1 1 d . . .
C27 C 0.3340(4) -0.1340(7) 0.4682(4) 0.0985(12) Uani 1 1 d . N .
H27 H 0.3425 -0.1314 0.5088 0.118 Uiso 1 1 calc R . .
C28 C 0.3531(4) -0.2105(7) 0.4420(4) 0.0985(12) Uani 1 1 d . . .
H28 H 0.3739 -0.2614 0.4642 0.118 Uiso 1 1 calc R N .
C29 C 0.3417(4) -0.2125(7) 0.3819(4) 0.0985(12) Uani 1 1 d . N .
H29 H 0.3540 -0.2662 0.3639 0.118 Uiso 1 1 calc R . .
C30 C 0.3127(5) -0.1376(7) 0.3478(4) 0.0985(12) Uani 1 1 d . . .
C31 C 0.2812(4) 0.0186(7) 0.4677(3) 0.084(2) Uani 1 1 d . N .
H31 H 0.2784 0.0761 0.4430 0.101 Uiso 1 1 calc R . .
C32 C 0.2166(4) 0.0006(7) 0.4741(5) 0.108(3) Uani 1 1 d . . .
H32A H 0.1903 -0.0186 0.4371 0.162 Uiso 1 1 calc R N .
H32B H 0.2007 0.0588 0.4871 0.162 Uiso 1 1 calc R . .
H32C H 0.2177 -0.0497 0.5023 0.162 Uiso 1 1 calc R . .
C33 C 0.3241(6) 0.0452(10) 0.5260(4) 0.147(5) Uani 1 1 d . . .
H33A H 0.3370 -0.0124 0.5484 0.220 Uiso 1 1 calc R N .
H33B H 0.3029 0.0870 0.5469 0.220 Uiso 1 1 calc R . .
H33C H 0.3598 0.0778 0.5197 0.220 Uiso 1 1 calc R . .
C34 C 0.3042(4) -0.1447(5) 0.2829(4) 0.080(2) Uani 1 1 d . N .
H34 H 0.2806 -0.0875 0.2657 0.096 Uiso 1 1 calc R . .
C35 C 0.2650(5) -0.2340(7) 0.2560(5) 0.119(4) Uani 1 1 d . . .
H35A H 0.2539 -0.2288 0.2142 0.178 Uiso 1 1 calc R N .
H35B H 0.2282 -0.2366 0.2698 0.178 Uiso 1 1 calc R . .
H35C H 0.2888 -0.2918 0.2675 0.178 Uiso 1 1 calc R . .
C36 C 0.3636(4) -0.1405(8) 0.2668(5) 0.111(3) Uani 1 1 d . . .
H36A H 0.3814 -0.0774 0.2755 0.167 Uiso 1 1 calc R N .
H36B H 0.3568 -0.1533 0.2258 0.167 Uiso 1 1 calc R . .
H36C H 0.3913 -0.1881 0.2887 0.167 Uiso 1 1 calc R . .
C37 C 0.0664(4) -0.1524(14) 0.3116(8) 0.095(3) Uani 0.50 1 d PD E 1
H37A H 0.0543 -0.1844 0.2740 0.114 Uiso 0.50 1 calc PR E 1
H37B H 0.0485 -0.0881 0.3074 0.114 Uiso 0.50 1 calc PR E 1
C38 C 0.0427(5) -0.2091(17) 0.3564(11) 0.095(3) Uani 0.50 1 d PD E 1
H38A H 0.0142 -0.2592 0.3376 0.114 Uiso 0.50 1 calc PR E 1
H38B H 0.0219 -0.1670 0.3780 0.114 Uiso 0.50 1 calc PR E 1
C39 C 0.1008(6) -0.2532(18) 0.3966(10) 0.095(3) Uani 0.50 1 d PD E 1
H39A H 0.1028 -0.2390 0.4372 0.114 Uiso 0.50 1 calc PR E 1
H39B H 0.1013 -0.3227 0.3916 0.114 Uiso 0.50 1 calc PR E 1
C40 C 0.1543(5) -0.2066(15) 0.3785(8) 0.095(3) Uani 0.50 1 d PD E 1
H40A H 0.1790 -0.1691 0.4107 0.114 Uiso 0.50 1 calc PR E 1
H40B H 0.1805 -0.2561 0.3684 0.114 Uiso 0.50 1 calc PR E 1
C37A C 0.0699(5) -0.1845(12) 0.3073(7) 0.095(3) Uani 0.50 1 d PD E 2
H37C H 0.0695 -0.2323 0.2772 0.114 Uiso 0.50 1 calc PR E 2
H37D H 0.0407 -0.1337 0.2912 0.114 Uiso 0.50 1 calc PR E 2
C38A C 0.0547(5) -0.2309(17) 0.3612(11) 0.095(3) Uani 0.50 1 d PD E 2
H38C H 0.0263 -0.2846 0.3502 0.114 Uiso 0.50 1 calc PR E 2
H38D H 0.0370 -0.1841 0.3829 0.114 Uiso 0.50 1 calc PR E 2
C39A C 0.1189(6) -0.2656(17) 0.3971(10) 0.095(3) Uani 0.50 1 d PD E 2
H39C H 0.1273 -0.2424 0.4371 0.114 Uiso 0.50 1 calc PR E 2
H39D H 0.1213 -0.3355 0.3975 0.114 Uiso 0.50 1 calc PR E 2
C40A C 0.1642(4) -0.2216(13) 0.3653(8) 0.095(3) Uani 0.50 1 d PD E 2
H40C H 0.2005 -0.1962 0.3931 0.114 Uiso 0.50 1 calc PR E 2
H40D H 0.1774 -0.2698 0.3412 0.114 Uiso 0.50 1 calc PR E 2
C41 C 0.4158(4) 0.1347(7) 0.2862(5) 0.0983(12) Uani 1 1 d . E .
C42 C 0.4287(4) 0.1821(8) 0.2384(5) 0.0983(12) Uani 1 1 d . . .
C43 C 0.4896(4) 0.1943(7) 0.2376(4) 0.0983(12) Uani 1 1 d . N .
H43 H 0.4984 0.2261 0.2060 0.118 Uiso 1 1 calc R . .
C44 C 0.5367(4) 0.1622(7) 0.2803(4) 0.0983(12) Uani 1 1 d . . .
H44 H 0.5771 0.1750 0.2789 0.118 Uiso 1 1 calc R N .
C45 C 0.5255(4) 0.1102(7) 0.3264(5) 0.0983(12) Uani 1 1 d . N .
H45 H 0.5583 0.0854 0.3553 0.118 Uiso 1 1 calc R . .
C46 C 0.4643(4) 0.0952(7) 0.3293(5) 0.0983(12) Uani 1 1 d . . .
C47 C 0.3769(5) 0.2197(6) 0.1878(4) 0.096(3) Uani 1 1 d D G .
H47 H 0.3371 0.2081 0.1970 0.116 Uiso 1 1 calc R F 1
C48 C 0.383(2) 0.3265(11) 0.178(3) 0.121(4) Uani 0.50 1 d PD G 1
H48A H 0.3788 0.3616 0.2116 0.181 Uiso 0.50 1 calc PR G 1
H48B H 0.3513 0.3465 0.1443 0.181 Uiso 0.50 1 calc PR G 1
H48C H 0.4229 0.3394 0.1712 0.181 Uiso 0.50 1 calc PR G 1
C49 C 0.380(2) 0.1572(15) 0.1370(9) 0.121(4) Uani 0.50 1 d PD G 1
H49A H 0.3764 0.0906 0.1467 0.181 Uiso 0.50 1 calc PR G 1
H49B H 0.4195 0.1670 0.1279 0.181 Uiso 0.50 1 calc PR G 1
H49C H 0.3475 0.1741 0.1036 0.181 Uiso 0.50 1 calc PR G 1
C48A C 0.370(2) 0.3284(11) 0.182(3) 0.121(4) Uani 0.50 1 d PD G 2
H48D H 0.3696 0.3555 0.2195 0.181 Uiso 0.50 1 calc PR G 2
H48E H 0.3328 0.3442 0.1539 0.181 Uiso 0.50 1 calc PR G 2
H48F H 0.4050 0.3545 0.1702 0.181 Uiso 0.50 1 calc PR G 2
C49A C 0.380(2) 0.1858(16) 0.1280(9) 0.121(4) Uani 0.50 1 d PD G 2
H49D H 0.3816 0.1166 0.1276 0.181 Uiso 0.50 1 calc PR G 2
H49E H 0.4159 0.2120 0.1189 0.181 Uiso 0.50 1 calc PR G 2
H49F H 0.3435 0.2074 0.0995 0.181 Uiso 0.50 1 calc PR G 2
C50 C 0.4539(4) 0.0391(7) 0.3797(4) 0.100(3) Uani 1 1 d D I .
H50 H 0.4124 0.0114 0.3659 0.120 Uiso 1 1 calc RD H 1
C51 C 0.4499(11) 0.1084(19) 0.4287(9) 0.116(4) Uani 0.50 1 d PD I 1
H51A H 0.4430 0.0724 0.4611 0.174 Uiso 0.50 1 calc PR I 1
H51B H 0.4162 0.1526 0.4148 0.174 Uiso 0.50 1 calc PR I 1
H51C H 0.4879 0.1438 0.4409 0.174 Uiso 0.50 1 calc PR I 1
C52 C 0.496(2) -0.047(2) 0.4035(12) 0.116(4) Uani 0.50 1 d PD I 1
H52A H 0.4836 -0.0757 0.4354 0.174 Uiso 0.50 1 calc PR I 1
H52B H 0.5382 -0.0241 0.4170 0.174 Uiso 0.50 1 calc PR I 1
H52C H 0.4939 -0.0933 0.3730 0.174 Uiso 0.50 1 calc PR I 1
C51A C 0.4752(11) 0.0998(19) 0.4355(9) 0.116(4) Uani 0.50 1 d PD I 2
H51D H 0.4685 0.0642 0.4682 0.174 Uiso 0.50 1 calc PR I 2
H51E H 0.4520 0.1589 0.4311 0.174 Uiso 0.50 1 calc PR I 2
H51F H 0.5184 0.1142 0.4420 0.174 Uiso 0.50 1 calc PR I 2
C52A C 0.493(2) -0.054(2) 0.3879(12) 0.116(4) Uani 0.50 1 d PD I 2
H52D H 0.4860 -0.0900 0.4203 0.174 Uiso 0.50 1 calc PR I 2
H52E H 0.5360 -0.0372 0.3956 0.174 Uiso 0.50 1 calc PR I 2
H52F H 0.4814 -0.0922 0.3530 0.174 Uiso 0.50 1 calc PR I 2
C53 C 0.2339(3) 0.3648(5) 0.2924(3) 0.0650(18) Uani 1 1 d . E .
C54 C 0.2129(4) 0.4479(5) 0.2607(3) 0.072(2) Uani 1 1 d . . .
C55 C 0.2099(4) 0.5333(5) 0.2908(4) 0.089(3) Uani 1 1 d . N .
H55 H 0.1971 0.5893 0.2694 0.107 Uiso 1 1 calc R . .
C56 C 0.2247(4) 0.5388(6) 0.3493(4) 0.091(3) Uani 1 1 d . . .
H56 H 0.2232 0.5973 0.3682 0.109 Uiso 1 1 calc R N .
C57 C 0.2423(4) 0.4550(6) 0.3803(4) 0.086(2) Uani 1 1 d . N .
H57 H 0.2517 0.4572 0.4209 0.104 Uiso 1 1 calc R . .
C58 C 0.2465(4) 0.3684(5) 0.3535(3) 0.0704(19) Uani 1 1 d . . .
C59 C 0.1924(4) 0.4500(5) 0.1950(4) 0.089(3) Uani 1 1 d D K .
H59 H 0.2006 0.3854 0.1818 0.107 Uiso 1 1 calc RD J 1
C60 C 0.1227(7) 0.4643(18) 0.1749(12) 0.109(4) Uani 0.50 1 d PD K 1
H60A H 0.1101 0.4650 0.1330 0.164 Uiso 0.50 1 calc PR K 1
H60B H 0.1118 0.5245 0.1898 0.164 Uiso 0.50 1 calc PR K 1
H60C H 0.1023 0.4123 0.1894 0.164 Uiso 0.50 1 calc PR K 1
C61 C 0.2229(10) 0.5210(17) 0.1615(11) 0.109(4) Uani 0.50 1 d PD K 1
H61A H 0.2051 0.5136 0.1203 0.164 Uiso 0.50 1 calc PR K 1
H61B H 0.2665 0.5083 0.1701 0.164 Uiso 0.50 1 calc PR K 1
H61C H 0.2162 0.5859 0.1729 0.164 Uiso 0.50 1 calc PR K 1
C60A C 0.1308(8) 0.5003(17) 0.1700(12) 0.109(4) Uani 0.50 1 d PD K 2
H60D H 0.1210 0.4981 0.1281 0.164 Uiso 0.50 1 calc PR K 2
H60E H 0.1336 0.5664 0.1827 0.164 Uiso 0.50 1 calc PR K 2
H60F H 0.0989 0.4681 0.1835 0.164 Uiso 0.50 1 calc PR K 2
C61A C 0.2462(8) 0.4994(18) 0.1760(11) 0.109(4) Uani 0.50 1 d PD K 2
H61D H 0.2366 0.5029 0.1342 0.164 Uiso 0.50 1 calc PR K 2
H61E H 0.2834 0.4626 0.1901 0.164 Uiso 0.50 1 calc PR K 2
H61F H 0.2522 0.5635 0.1921 0.164 Uiso 0.50 1 calc PR K 2
C62 C 0.2629(4) 0.2816(6) 0.3918(3) 0.085(2) Uani 1 1 d D M .
H62 H 0.2642 0.2236 0.3684 0.102 Uiso 1 1 calc R L 1
C63 C 0.2142(14) 0.272(5) 0.4254(16) 0.110(4) Uani 0.50 1 d PD M 1
H63A H 0.2230 0.2163 0.4504 0.166 Uiso 0.50 1 calc PR M 1
H63B H 0.1743 0.2647 0.3985 0.166 Uiso 0.50 1 calc PR M 1
H63C H 0.2143 0.3288 0.4488 0.166 Uiso 0.50 1 calc PR M 1
C64 C 0.3224(8) 0.294(2) 0.4378(8) 0.110(4) Uani 0.50 1 d PD M 1
H64A H 0.3310 0.2357 0.4608 0.166 Uiso 0.50 1 calc PR M 1
H64B H 0.3188 0.3470 0.4626 0.166 Uiso 0.50 1 calc PR M 1
H64C H 0.3554 0.3057 0.4195 0.166 Uiso 0.50 1 calc PR M 1
C63A C 0.2260(15) 0.269(5) 0.4359(15) 0.110(4) Uani 0.50 1 d PD M 2
H63D H 0.1827 0.2721 0.4167 0.166 Uiso 0.50 1 calc PR M 2
H63E H 0.2361 0.3202 0.4644 0.166 Uiso 0.50 1 calc PR M 2
H63F H 0.2355 0.2081 0.4550 0.166 Uiso 0.50 1 calc PR M 2
C64A C 0.3300(7) 0.273(2) 0.4189(9) 0.110(4) Uani 0.50 1 d PD M 2
H64D H 0.3378 0.2156 0.4425 0.166 Uiso 0.50 1 calc PR M 2
H64E H 0.3440 0.3285 0.4431 0.166 Uiso 0.50 1 calc PR M 2
H64F H 0.3519 0.2693 0.3889 0.166 Uiso 0.50 1 calc PR M 2
O2 O 0.3948(11) 0.3791(14) 0.3170(10) 0.088(5) Uani 0.50 1 d PDU N 1
C65 C 0.4588(12) 0.3679(14) 0.3377(18) 0.125(7) Uani 0.50 1 d PDU N 1
H65A H 0.4750 0.3320 0.3096 0.150 Uiso 0.50 1 calc PR N 1
H65B H 0.4683 0.3322 0.3742 0.150 Uiso 0.50 1 calc PR N 1
C66 C 0.4888(8) 0.4677(18) 0.3474(13) 0.139(8) Uani 0.50 1 d PDU N 1
H66A H 0.5083 0.4838 0.3163 0.166 Uiso 0.50 1 calc PR N 1
H66B H 0.5196 0.4709 0.3845 0.166 Uiso 0.50 1 calc PR N 1
C67 C 0.4340(11) 0.5362(13) 0.3467(12) 0.127(7) Uani 0.50 1 d PDU N 1
H67A H 0.4330 0.5539 0.3861 0.153 Uiso 0.50 1 calc PR N 1
H67B H 0.4367 0.5944 0.3247 0.153 Uiso 0.50 1 calc PR N 1
C68 C 0.3774(8) 0.4769(16) 0.3172(11) 0.107(6) Uani 0.50 1 d PDU N 1
H68A H 0.3456 0.4842 0.3382 0.128 Uiso 0.50 1 calc PR N 1
H68B H 0.3609 0.4993 0.2774 0.128 Uiso 0.50 1 calc PR N 1
O2A O 0.3959(11) 0.3702(14) 0.3353(9) 0.092(5) Uani 0.50 1 d PDU N 2
C65A C 0.4620(11) 0.3696(14) 0.3480(15) 0.110(6) Uani 0.50 1 d PDU N 2
H65C H 0.4765 0.3130 0.3313 0.132 Uiso 0.50 1 calc PR N 2
H65D H 0.4800 0.3698 0.3899 0.132 Uiso 0.50 1 calc PR N 2
C66A C 0.4792(8) 0.4627(17) 0.3199(10) 0.112(6) Uani 0.50 1 d PDU N 2
H66C H 0.5171 0.4907 0.3438 0.135 Uiso 0.50 1 calc PR N 2
H66D H 0.4845 0.4500 0.2811 0.135 Uiso 0.50 1 calc PR N 2
C67A C 0.4235(10) 0.5300(12) 0.3170(11) 0.126(7) Uani 0.50 1 d PDU N 2
H67C H 0.4361 0.5875 0.3405 0.151 Uiso 0.50 1 calc PR N 2
H67D H 0.4046 0.5493 0.2770 0.151 Uiso 0.50 1 calc PR N 2
C68A C 0.3790(9) 0.4689(18) 0.3416(11) 0.106(6) Uani 0.50 1 d PDU N 2
H68C H 0.3831 0.4842 0.3824 0.128 Uiso 0.50 1 calc PR N 2
H68D H 0.3366 0.4805 0.3200 0.128 Uiso 0.50 1 calc PR N 2
C69 C 0.505(2) 0.082(2) 0.0222(17) 0.190(11) Uani 0.50 1 d PGDU O -1
C70 C 0.555(2) 0.052(2) 0.0034(13) 0.164(9) Uani 0.50 1 d PGU O -1
H70 H 0.5865 0.0962 0.0023 0.196 Uiso 0.50 1 calc PR O -1
C71 C 0.560(2) -0.042(2) -0.0138(10) 0.159(9) Uani 0.50 1 d PGU O -1
H71 H 0.5938 -0.0616 -0.0265 0.190 Uiso 0.50 1 calc PR O -1
C72 C 0.513(2) -0.107(2) -0.0121(12) 0.181(12) Uani 0.50 1 d PGU O -1
H72 H 0.5164 -0.1704 -0.0238 0.217 Uiso 0.50 1 calc PR O -1
C73 C 0.463(2) -0.077(3) 0.0067(15) 0.214(15) Uani 0.50 1 d PGU O -1
H73 H 0.4316 -0.1213 0.0078 0.257 Uiso 0.50 1 calc PR O -1
C74 C 0.459(2) 0.017(3) 0.0239(18) 0.225(14) Uani 0.50 1 d PGU O -1
H74 H 0.4243 0.0365 0.0366 0.270 Uiso 0.50 1 calc PR O -1
C75 C 0.4891(19) 0.1853(19) 0.0323(17) 0.210(14) Uani 0.50 1 d PDU O -1
H75A H 0.5080 0.2029 0.0721 0.314 Uiso 0.50 1 calc PR O -1
H75B H 0.4450 0.1923 0.0247 0.314 Uiso 0.50 1 calc PR O -1
H75C H 0.5043 0.2267 0.0065 0.314 Uiso 0.50 1 calc PR O -1
C76 C 0.0159(11) -0.0445(13) 0.5084(11) 0.160(5) Uani 0.50 1 d PG P -1
C77 C 0.0518(9) 0.0312(16) 0.4984(9) 0.160(5) Uani 0.50 1 d PG P -1
H77 H 0.0937 0.0219 0.5015 0.192 Uiso 0.50 1 calc PR P -1
C78 C 0.0257(11) 0.1207(13) 0.4839(8) 0.160(5) Uani 0.50 1 d PG P -1
H78 H 0.0499 0.1719 0.4772 0.192 Uiso 0.50 1 calc PR P -1
C79 C -0.0364(12) 0.1345(12) 0.4793(8) 0.160(5) Uani 0.50 1 d PG P -1
H79 H -0.0540 0.1950 0.4695 0.192 Uiso 0.50 1 calc PR P -1
C80 C -0.0722(9) 0.0588(17) 0.4892(8) 0.160(5) Uani 0.50 1 d PG P -1
H80 H -0.1142 0.0681 0.4861 0.192 Uiso 0.50 1 calc PR P -1
C81 C -0.0461(11) -0.0308(14) 0.5038(9) 0.160(5) Uani 0.50 1 d PG P -1
H81 H -0.0704 -0.0820 0.5105 0.192 Uiso 0.50 1 calc PR P -1
C82 C 0.0643(16) -0.114(2) 0.5237(13) 0.160(5) Uani 0.50 1 d P P -1
H82A H 0.0773 -0.1324 0.4894 0.241 Uiso 0.50 1 calc PR P -1
H82B H 0.0495 -0.1705 0.5398 0.241 Uiso 0.50 1 calc PR P -1
H82C H 0.0987 -0.0872 0.5521 0.241 Uiso 0.50 1 calc PR P -1


_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
Sm1 N1 2.313(6) . ?
Sm1 N2 2.407(6) . ?
Sm1 N5 2.409(5) . ?
Sm1 N4 2.410(6) . ?
Sm1 N3 2.433(6) . ?
Sm1 Li1 3.133(11) . ?
Sm1 Li2 3.141(13) . ?
Li1 O1 1.878(12) . ?
Li1 N3 2.041(12) . ?
Li1 N2 2.055(13) . ?
Li1 C13 2.660(13) . ?
Li1 C25 2.783(15) . ?
Li2 O2 1.907(17) . ?
Li2 O2A 1.919(17) . ?
Li2 N5 2.061(15) . ?
Li2 N4 2.065(14) . ?
Li2 C53 2.649(15) . ?
Li2 C41 2.687(16) . ?
N1 C1 1.404(9) . ?
N2 C13 1.401(8) . ?
N3 C25 1.402(9) . ?
N4 C41 1.413(10) . ?
N5 C53 1.441(8) . ?
O1 C37 1.416(8) . ?
O1 C40 1.424(8) . ?
O1 C40A 1.438(9) . ?
O1 C37A 1.452(9) . ?
C1 C6 1.410(10) . ?
C1 C2 1.435(10) . ?
C2 C3 1.392(11) . ?
C2 C7 1.478(12) . ?
C3 C4 1.359(13) . ?
C4 C5 1.371(13) . ?
C5 C6 1.407(11) . ?
C6 C10 1.510(10) . ?
C7 C9 1.556(15) . ?
C7 C8 1.557(14) . ?
C7 C8A 1.558(14) . ?
C7 C9A 1.563(15) . ?
C10 C11 1.517(11) . ?
C10 C12 1.518(11) . ?
C13 C18 1.413(10) . ?
C13 C14 1.446(10) . ?
C14 C15 1.386(10) . ?
C14 C19 1.504(12) . ?
C15 C16 1.372(13) . ?
C16 C17 1.373(13) . ?
C17 C18 1.375(10) . ?
C18 C22 1.512(11) . ?
C19 C20 1.523(12) . ?
C19 C21 1.533(11) . ?
C22 C23 1.552(14) . ?
C22 C23A 1.560(14) . ?
C22 C24 1.567(14) . ?
C22 C24A 1.571(14) . ?
C25 C30 1.405(13) . ?
C25 C26 1.429(13) . ?
C26 C27 1.369(11) . ?
C26 C31 1.500(13) . ?
C27 C28 1.364(12) . ?
C28 C29 1.393(12) . ?
C29 C30 1.385(11) . ?
C30 C34 1.516(12) . ?
C31 C32 1.524(12) . ?
C31 C33 1.527(11) . ?
C34 C36 1.488(12) . ?
C34 C35 1.570(12) . ?
C37 C38 1.531(8) . ?
C38 C39 1.545(8) . ?
C39 C40 1.527(8) . ?
C37A C38A 1.557(9) . ?
C38A C39A 1.562(8) . ?
C39A C40A 1.550(8) . ?
C41 C42 1.413(13) . ?
C41 C46 1.413(13) . ?
C42 C43 1.389(11) . ?
C42 C47 1.546(13) . ?
C43 C44 1.349(12) . ?
C44 C45 1.396(13) . ?
C45 C46 1.417(12) . ?
C46 C50 1.505(13) . ?
C47 C49 1.514(15) . ?
C47 C49A 1.521(15) . ?
C47 C48 1.525(15) . ?
C47 C48A 1.530(15) . ?
C50 C51 1.539(15) . ?
C50 C52 1.549(15) . ?
C50 C51A 1.550(15) . ?
C50 C52A 1.556(15) . ?
C53 C54 1.403(9) . ?
C53 C58 1.414(10) . ?
C54 C55 1.404(10) . ?
C54 C59 1.521(11) . ?
C55 C56 1.353(12) . ?
C56 C57 1.389(12) . ?
C57 C58 1.385(10) . ?
C58 C62 1.510(11) . ?
C59 C60 1.537(15) . ?
C59 C60A 1.538(15) . ?
C59 C61 1.543(14) . ?
C59 C61A 1.561(14) . ?
C62 C64A 1.494(15) . ?
C62 C63A 1.510(14) . ?
C62 C64 1.513(15) . ?
C62 C63 1.523(14) . ?
O2 C65 1.413(9) . ?
O2 C68 1.424(8) . ?
C65 C66 1.543(9) . ?
C66 C67 1.562(9) . ?
C67 C68 1.536(9) . ?
O2A C65A 1.445(9) . ?
O2A C68A 1.450(9) . ?
C65A C66A 1.559(9) . ?
C66A C67A 1.558(9) . ?
C67A C68A 1.544(9) . ?
C69 C70 1.3900 . ?
C69 C74 1.3900 . ?
C69 C75 1.527(19) . ?
C70 C71 1.3900 . ?
C71 C72 1.3900 . ?
C72 C73 1.3900 . ?
C73 C74 1.3900 . ?
C76 C77 1.3900 . ?
C76 C81 1.3900 . ?
C76 C82 1.44(3) . ?
C77 C78 1.3900 . ?
C78 C79 1.3900 . ?
C79 C80 1.3900 . ?
C80 C81 1.3900 . ?

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 Sm1 N2 82.5(2) . . ?
N1 Sm1 N5 117.5(2) . . ?
N2 Sm1 N5 116.0(2) . . ?
N1 Sm1 N4 95.0(2) . . ?
N2 Sm1 N4 160.8(2) . . ?
N5 Sm1 N4 82.08(19) . . ?
N1 Sm1 N3 124.6(2) . . ?
N2 Sm1 N3 81.41(19) . . ?
N5 Sm1 N3 117.19(18) . . ?
N4 Sm1 N3 84.45(19) . . ?
N1 Sm1 Li1 104.2(3) . . ?
N2 Sm1 Li1 41.0(3) . . ?
N5 Sm1 Li1 129.4(3) . . ?
N4 Sm1 Li1 122.9(3) . . ?
N3 Sm1 Li1 40.6(2) . . ?
N1 Sm1 Li2 111.9(3) . . ?
N2 Sm1 Li2 156.3(3) . . ?
N5 Sm1 Li2 41.0(3) . . ?
N4 Sm1 Li2 41.1(3) . . ?
N3 Sm1 Li2 103.3(3) . . ?
Li1 Sm1 Li2 140.8(4) . . ?
O1 Li1 N3 127.7(7) . . ?
O1 Li1 N2 131.3(6) . . ?
N3 Li1 N2 100.8(5) . . ?
O1 Li1 C13 102.1(5) . . ?
N3 Li1 C13 127.1(5) . . ?
N2 Li1 C13 31.4(3) . . ?
O1 Li1 C25 102.4(5) . . ?
N3 Li1 C25 28.9(3) . . ?
N2 Li1 C25 125.6(5) . . ?
C13 Li1 C25 155.3(5) . . ?
O1 Li1 Sm1 178.4(6) . . ?
N3 Li1 Sm1 50.9(3) . . ?
N2 Li1 Sm1 50.2(3) . . ?
C13 Li1 Sm1 79.5(3) . . ?
C25 Li1 Sm1 76.0(3) . . ?
O2 Li2 O2A 13.5(12) . . ?
O2 Li2 N5 129.7(11) . . ?
O2A Li2 N5 132.4(11) . . ?
O2 Li2 N4 129.8(11) . . ?
O2A Li2 N4 126.5(11) . . ?
N5 Li2 N4 100.1(6) . . ?
O2 Li2 C53 100.5(10) . . ?
O2A Li2 C53 100.4(10) . . ?
N5 Li2 C53 32.7(3) . . ?
N4 Li2 C53 129.1(6) . . ?
O2 Li2 C41 99.9(10) . . ?
O2A Li2 C41 100.0(10) . . ?
N5 Li2 C41 127.4(6) . . ?
N4 Li2 C41 31.3(3) . . ?
C53 Li2 C41 159.4(6) . . ?
O2 Li2 Sm1 175.7(10) . . ?
O2A Li2 Sm1 170.6(9) . . ?
N5 Li2 Sm1 50.1(3) . . ?
N4 Li2 Sm1 50.1(3) . . ?
C53 Li2 Sm1 80.4(4) . . ?
C41 Li2 Sm1 79.1(4) . . ?
C1 N1 Sm1 143.9(5) . . ?
C13 N2 Li1 98.9(5) . . ?
C13 N2 Sm1 154.8(5) . . ?
Li1 N2 Sm1 88.8(4) . . ?
C25 N3 Li1 106.4(6) . . ?
C25 N3 Sm1 143.0(5) . . ?
Li1 N3 Sm1 88.4(4) . . ?
C41 N4 Li2 99.4(6) . . ?
C41 N4 Sm1 153.3(6) . . ?
Li2 N4 Sm1 88.8(4) . . ?
C53 N5 Li2 96.7(6) . . ?
C53 N5 Sm1 153.6(4) . . ?
Li2 N5 Sm1 88.9(4) . . ?
C37 O1 C40 110.8(5) . . ?
C37 O1 C40A 118.6(8) . . ?
C40 O1 C40A 19.3(15) . . ?
C37 O1 C37A 18.9(15) . . ?
C40 O1 C37A 101.8(9) . . ?
C40A O1 C37A 104.6(7) . . ?
C37 O1 Li1 120.4(6) . . ?
C40 O1 Li1 127.8(7) . . ?
C40A O1 Li1 120.4(6) . . ?
C37A O1 Li1 130.2(7) . . ?
N1 C1 C6 119.2(6) . . ?
N1 C1 C2 121.9(7) . . ?
C6 C1 C2 118.8(6) . . ?
C3 C2 C1 118.1(8) . . ?
C3 C2 C7 119.8(8) . . ?
C1 C2 C7 122.0(7) . . ?
C4 C3 C2 123.6(8) . . ?
C3 C4 C5 118.0(8) . . ?
C4 C5 C6 122.9(9) . . ?
C5 C6 C1 118.5(7) . . ?
C5 C6 C10 118.2(8) . . ?
C1 C6 C10 123.2(6) . . ?
C2 C7 C9 114(2) . . ?
C2 C7 C8 122.5(14) . . ?
C9 C7 C8 105.3(18) . . ?
C2 C7 C8A 108.7(12) . . ?
C9 C7 C8A 124.6(18) . . ?
C8 C7 C8A 19.3(7) . . ?
C2 C7 C9A 110(2) . . ?
C9 C7 C9A 21(2) . . ?
C8 C7 C9A 92.9(16) . . ?
C8A C7 C9A 111.3(16) . . ?
C6 C10 C11 114.4(7) . . ?
C6 C10 C12 111.4(6) . . ?
C11 C10 C12 109.8(7) . . ?
N2 C13 C18 119.7(6) . . ?
N2 C13 C14 122.4(6) . . ?
C18 C13 C14 117.9(6) . . ?
N2 C13 Li1 49.8(4) . . ?
C18 C13 Li1 96.1(5) . . ?
C14 C13 Li1 124.1(5) . . ?
C15 C14 C13 118.7(8) . . ?
C15 C14 C19 120.5(7) . . ?
C13 C14 C19 120.7(6) . . ?
C16 C15 C14 122.5(9) . . ?
C15 C16 C17 118.2(8) . . ?
C18 C17 C16 123.2(9) . . ?
C17 C18 C13 119.3(8) . . ?
C17 C18 C22 120.9(8) . . ?
C13 C18 C22 119.7(6) . . ?
C14 C19 C20 112.0(7) . . ?
C14 C19 C21 114.1(8) . . ?
C20 C19 C21 109.9(8) . . ?
C18 C22 C23 114.0(16) . . ?
C18 C22 C23A 107.0(15) . . ?
C23 C22 C23A 14.1(17) . . ?
C18 C22 C24 106.9(11) . . ?
C23 C22 C24 116.2(12) . . ?
C23A C22 C24 130.1(14) . . ?
C18 C22 C24A 117.5(11) . . ?
C23 C22 C24A 92.8(13) . . ?
C23A C22 C24A 106.9(13) . . ?
C24 C22 C24A 23.5(9) . . ?
N3 C25 C30 120.4(8) . . ?
N3 C25 C26 122.5(8) . . ?
C30 C25 C26 117.1(8) . . ?
N3 C25 Li1 44.7(4) . . ?
C30 C25 Li1 98.8(7) . . ?
C26 C25 Li1 123.9(7) . . ?
C27 C26 C25 121.9(9) . . ?
C27 C26 C31 116.8(9) . . ?
C25 C26 C31 121.3(7) . . ?
C28 C27 C26 120.2(9) . . ?
C27 C28 C29 119.5(8) . . ?
C30 C29 C28 121.8(9) . . ?
C29 C30 C25 119.4(9) . . ?
C29 C30 C34 118.1(8) . . ?
C25 C30 C34 122.5(7) . . ?
C26 C31 C32 111.7(8) . . ?
C26 C31 C33 115.7(9) . . ?
C32 C31 C33 110.6(8) . . ?
C36 C34 C30 111.9(8) . . ?
C36 C34 C35 112.1(8) . . ?
C30 C34 C35 112.4(8) . . ?
O1 C37 C38 109.3(5) . . ?
C37 C38 C39 104.4(5) . . ?
C40 C39 C38 105.2(5) . . ?
O1 C40 C39 109.1(5) . . ?
O1 C37A C38A 103.4(7) . . ?
C37A C38A C39A 102.4(5) . . ?
C40A C39A C38A 104.1(5) . . ?
O1 C40A C39A 105.5(6) . . ?
C42 C41 N4 119.3(8) . . ?
C42 C41 C46 119.6(8) . . ?
N4 C41 C46 121.1(8) . . ?
C42 C41 Li2 90.1(7) . . ?
N4 C41 Li2 49.3(5) . . ?
C46 C41 Li2 128.5(8) . . ?
C43 C42 C41 118.4(9) . . ?
C43 C42 C47 120.3(9) . . ?
C41 C42 C47 121.4(8) . . ?
C44 C43 C42 122.8(9) . . ?
C43 C44 C45 120.4(9) . . ?
C44 C45 C46 119.3(9) . . ?
C41 C46 C45 119.4(9) . . ?
C41 C46 C50 122.6(8) . . ?
C45 C46 C50 118.0(9) . . ?
C49 C47 C49A 17.1(14) . . ?
C49 C47 C48 114(2) . . ?
C49A C47 C48 98(2) . . ?
C49 C47 C48A 122(2) . . ?
C49A C47 C48A 105(2) . . ?
C48 C47 C48A 12(3) . . ?
C49 C47 C42 104.3(16) . . ?
C49A C47 C42 115.1(17) . . ?
C48 C47 C42 112(3) . . ?
C48A C47 C42 116(3) . . ?
C46 C50 C51 109.4(14) . . ?
C46 C50 C52 119.2(18) . . ?
C51 C50 C52 110.9(14) . . ?
C46 C50 C51A 109.0(14) . . ?
C51 C50 C51A 21.1(12) . . ?
C52 C50 C51A 94.5(17) . . ?
C46 C50 C52A 109.7(17) . . ?
C51 C50 C52A 124.8(17) . . ?
C52 C50 C52A 13.9(19) . . ?
C51A C50 C52A 107.8(15) . . ?
C54 C53 C58 118.7(6) . . ?
C54 C53 N5 121.0(6) . . ?
C58 C53 N5 120.2(6) . . ?
C54 C53 Li2 125.8(6) . . ?
C58 C53 Li2 92.0(6) . . ?
N5 C53 Li2 50.6(4) . . ?
C53 C54 C55 118.7(7) . . ?
C53 C54 C59 123.1(6) . . ?
C55 C54 C59 118.1(7) . . ?
C56 C55 C54 123.1(8) . . ?
C55 C56 C57 117.7(7) . . ?
C58 C57 C56 122.3(8) . . ?
C57 C58 C53 119.3(7) . . ?
C57 C58 C62 117.2(7) . . ?
C53 C58 C62 123.5(6) . . ?
C54 C59 C60 110.1(12) . . ?
C54 C59 C60A 114.7(12) . . ?
C60 C59 C60A 20.9(12) . . ?
C54 C59 C61 119.3(12) . . ?
C60 C59 C61 108.1(12) . . ?
C60A C59 C61 89.0(12) . . ?
C54 C59 C61A 104.6(11) . . ?
C60 C59 C61A 131.5(13) . . ?
C60A C59 C61A 112.3(11) . . ?
C61 C59 C61A 23.4(11) . . ?
C64A C62 C63A 111.5(16) . . ?
C64A C62 C58 113.2(12) . . ?
C63A C62 C58 115(2) . . ?
C64A C62 C64 22.9(13) . . ?
C63A C62 C64 93(2) . . ?
C58 C62 C64 112.9(12) . . ?
C64A C62 C63 123.6(19) . . ?
C63A C62 C63 12(3) . . ?
C58 C62 C63 107.0(19) . . ?
C64 C62 C63 104.7(19) . . ?
C65 O2 C68 111.3(5) . . ?
C65 O2 Li2 124.3(17) . . ?
C68 O2 Li2 124.3(16) . . ?
O2 C65 C66 108.9(6) . . ?
C65 C66 C67 103.6(6) . . ?
C68 C67 C66 103.8(6) . . ?
O2 C68 C67 108.8(6) . . ?
C65A O2A C68A 105.5(7) . . ?
C65A O2A Li2 129.3(17) . . ?
C68A O2A Li2 122.8(17) . . ?
O2A C65A C66A 105.2(7) . . ?
C67A C66A C65A 103.7(5) . . ?
C68A C67A C66A 104.1(5) . . ?
O2A C68A C67A 105.9(7) . . ?
C70 C69 C74 120.0 . . ?
C70 C69 C75 125(3) . . ?
C74 C69 C75 114(3) . . ?
C71 C70 C69 120.0 . . ?
C72 C71 C70 120.0 . . ?
C71 C72 C73 120.0 . . ?
C74 C73 C72 120.0 . . ?
C73 C74 C69 120.0 . . ?
C77 C76 C81 120.0 . . ?
C77 C76 C82 97.0(15) . . ?
C81 C76 C82 142.9(15) . . ?
C76 C77 C78 120.0 . . ?
C79 C78 C77 120.0 . . ?
C80 C79 C78 120.0 . . ?
C79 C80 C81 120.0 . . ?
C80 C81 C76 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        27.56
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         2.440
_refine_diff_density_min         -2.217
_refine_diff_density_rms         0.105
_database_code_depnum_ccdc_archive 'CCDC 977508'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H106 Li2 N5 Nd O2, C7H8'
_chemical_formula_sum            'C75 H114 Li2 N5 Nd O2'
_chemical_formula_weight         1275.83

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'
Nd Nd -0.1943 3.0179 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14

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                   22.608(5)
_cell_length_b                   13.933(3)
_cell_length_c                   23.885(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.512(5)
_cell_angle_gamma                90.00
_cell_volume                     7284(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    29986
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.9

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2724
_exptl_absorpt_coefficient_mu    0.758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6591
_exptl_absorpt_correction_T_max  0.8632
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.63
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36401
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_av_unetI/netI     0.1053
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         25.50
_reflns_number_total             13463
_reflns_number_gt                8783
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CrystalStructure 3.7.0'

_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 > 2sigma(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)+(0.1089P)²+16.6029P] 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     SHELXL
_refine_ls_extinction_coef       0.0039(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         13463
_refine_ls_number_parameters     695
_refine_ls_number_restraints     125
_refine_ls_R_factor_all          0.1542
_refine_ls_R_factor_gt           0.1026
_refine_ls_wR_factor_ref         0.2899
_refine_ls_wR_factor_gt          0.2371
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_restrained_S_all      1.148
_refine_ls_shift/su_max          0.000
_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
Nd1 Nd 0.74699(2) 0.10850(3) 0.25264(2) 0.0564(3) Uani 1 1 d . I .
Li1 Li 0.6716(9) -0.0509(14) 0.2992(8) 0.089(6) Uani 1 1 d . I .
Li2 Li 0.8404(9) 0.2750(10) 0.2955(9) 0.085(5) Uani 1 1 d D . .
N1 N 0.7565(4) 0.0446(7) 0.1633(4) 0.075(2) Uani 1 1 d D . .
H1N H 0.756(3) 0.099(3) 0.179(3) 0.089 Uiso 1 1 d D . .
N2 N 0.6470(3) 0.0269(6) 0.2254(4) 0.069(2) Uani 1 1 d D . .
H2N H 0.678(3) 0.039(7) 0.209(4) 0.083 Uiso 1 1 d D . .
N3 N 0.7552(3) 0.0102(6) 0.3394(3) 0.0622(19) Uani 1 1 d D . .
H3N H 0.743(4) 0.048(6) 0.365(3) 0.075 Uiso 1 1 d D . .
N4 N 0.7461(4) 0.2830(6) 0.2642(4) 0.075(2) Uani 1 1 d D I .
H4N H 0.754(4) 0.250(4) 0.2349(11) 0.090 Uiso 1 1 d D . .
N5 N 0.8576(4) 0.1326(6) 0.2914(4) 0.077(2) Uani 1 1 d D I .
H5N H 0.8277(11) 0.109(5) 0.306(3) 0.092 Uiso 1 1 d D . .
O1 O 0.6315(3) -0.1458(5) 0.3301(3) 0.088(2) Uani 1 1 d D . .
C1 C 0.7213(5) 0.0313(8) 0.1063(4) 0.069(3) Uani 1 1 d . R .
C2 C 0.7282(5) -0.0548(8) 0.0746(5) 0.075(3) Uani 1 1 d . . .
C3 C 0.6930(8) -0.0657(11) 0.0186(6) 0.106(4) Uani 1 1 d . R .
H3 H 0.6992 -0.1207 -0.0021 0.128 Uiso 1 1 calc R . .
C4 C 0.6493(8) -0.0005(12) -0.0089(6) 0.122(5) Uani 1 1 d . . .
H4 H 0.6263 -0.0097 -0.0472 0.146 Uiso 1 1 calc R R .
C5 C 0.6412(6) 0.0778(11) 0.0224(6) 0.104(4) Uani 1 1 d . R .
H5 H 0.6101 0.1215 0.0058 0.125 Uiso 1 1 calc R . .
C6 C 0.6767(5) 0.0965(8) 0.0779(5) 0.077(3) Uani 1 1 d . . .
C7 C 0.7765(5) -0.1285(9) 0.1017(6) 0.103(4) Uani 1 1 d DU B .
H7 H 0.7773 -0.1228 0.1432 0.123 Uiso 1 1 calc R A 1
C8 C 0.8440(9) -0.114(3) 0.1027(15) 0.099(9) Uani 0.50 1 d PDU B 1
H8A H 0.8676 -0.1683 0.1220 0.149 Uiso 0.50 1 calc PR B 1
H8B H 0.8588 -0.0556 0.1234 0.149 Uiso 0.50 1 calc PR B 1
H8C H 0.8483 -0.1098 0.0634 0.149 Uiso 0.50 1 calc PR B 1
C9 C 0.7666(19) -0.2371(16) 0.091(3) 0.106(13) Uani 0.50 1 d PDU B 1
H9A H 0.8024 -0.2716 0.1130 0.160 Uiso 0.50 1 calc PR B 1
H9B H 0.7600 -0.2509 0.0506 0.160 Uiso 0.50 1 calc PR B 1
H9C H 0.7312 -0.2574 0.1045 0.160 Uiso 0.50 1 calc PR B 1
C8A C 0.8289(12) -0.106(4) 0.0728(17) 0.130(14) Uani 0.50 1 d PDU B 2
H8A1 H 0.8626 -0.1497 0.0875 0.195 Uiso 0.50 1 calc PR B 2
H8A2 H 0.8425 -0.0405 0.0816 0.195 Uiso 0.50 1 calc PR B 2
H8A3 H 0.8143 -0.1138 0.0313 0.195 Uiso 0.50 1 calc PR B 2
C9A C 0.7460(18) -0.2253(18) 0.079(3) 0.102(11) Uani 0.50 1 d PDU B 2
H9A1 H 0.7736 -0.2776 0.0945 0.153 Uiso 0.50 1 calc PR B 2
H9A2 H 0.7368 -0.2262 0.0372 0.153 Uiso 0.50 1 calc PR B 2
H9A3 H 0.7085 -0.2327 0.0913 0.153 Uiso 0.50 1 calc PR B 2
C10 C 0.6681(5) 0.1923(9) 0.1060(4) 0.082(3) Uani 1 1 d . R .
H10 H 0.6936 0.1910 0.1463 0.099 Uiso 1 1 calc RD . .
C11 C 0.6015(6) 0.2100(10) 0.1086(6) 0.118(5) Uani 1 1 d . . .
H11A H 0.5990 0.2705 0.1280 0.178 Uiso 1 1 calc R R .
H11B H 0.5883 0.1583 0.1298 0.178 Uiso 1 1 calc R . .
H11C H 0.5753 0.2124 0.0696 0.178 Uiso 1 1 calc R . .
C12 C 0.6906(7) 0.2752(8) 0.0749(6) 0.109(5) Uani 1 1 d . . .
H12A H 0.7345 0.2704 0.0806 0.163 Uiso 1 1 calc R R .
H12B H 0.6806 0.3357 0.0903 0.163 Uiso 1 1 calc R . .
H12C H 0.6710 0.2720 0.0338 0.163 Uiso 1 1 calc R . .
C13 C 0.5833(4) 0.0232(7) 0.2161(4) 0.066(2) Uani 1 1 d . I .
C14 C 0.5454(4) -0.0297(8) 0.1698(4) 0.076(3) Uani 1 1 d . . .
C15 C 0.4823(5) -0.0350(9) 0.1644(5) 0.086(3) Uani 1 1 d . R .
H15 H 0.4577 -0.0709 0.1341 0.103 Uiso 1 1 calc R . .
C16 C 0.4557(5) 0.0117(10) 0.2029(7) 0.104(4) Uani 1 1 d . . .
H16 H 0.4136 0.0058 0.2000 0.124 Uiso 1 1 calc R R .
C17 C 0.4922(6) 0.0672(10) 0.2455(7) 0.100(4) Uani 1 1 d . R .
H17 H 0.4736 0.1024 0.2700 0.121 Uiso 1 1 calc R . .
C18 C 0.5554(5) 0.0741(7) 0.2542(5) 0.074(3) Uani 1 1 d . . .
C19 C 0.5740(5) -0.0857(10) 0.1290(5) 0.092(4) Uani 1 1 d . R .
H19 H 0.6089 -0.0471 0.1235 0.111 Uiso 1 1 calc R . .
C20 C 0.6001(6) -0.1824(10) 0.1545(6) 0.109(4) Uani 1 1 d . . .
H20A H 0.5668 -0.2257 0.1557 0.164 Uiso 1 1 calc R R .
H20B H 0.6253 -0.1727 0.1934 0.164 Uiso 1 1 calc R . .
H20C H 0.6246 -0.2100 0.1306 0.164 Uiso 1 1 calc R . .
C21 C 0.5315(7) -0.1010(10) 0.0694(5) 0.124(5) Uani 1 1 d . . .
H21A H 0.4964 -0.1382 0.0730 0.186 Uiso 1 1 calc R R .
H21B H 0.5531 -0.1353 0.0453 0.186 Uiso 1 1 calc R . .
H21C H 0.5180 -0.0393 0.0521 0.186 Uiso 1 1 calc R . .
C22 C 0.5915(5) 0.1382(8) 0.3022(5) 0.086(3) Uani 1 1 d D D .
H22 H 0.6350 0.1212 0.3071 0.104 Uiso 1 1 calc R C 1
C23 C 0.587(3) 0.2443(15) 0.2888(17) 0.101(4) Uani 0.50 1 d PD D 1
H23A H 0.6109 0.2799 0.3214 0.152 Uiso 0.50 1 calc PR D 1
H23B H 0.5442 0.2641 0.2817 0.152 Uiso 0.50 1 calc PR D 1
H23C H 0.6014 0.2570 0.2548 0.152 Uiso 0.50 1 calc PR D 1
C24 C 0.5755(17) 0.1079(17) 0.3588(10) 0.101(4) Uani 0.50 1 d PD D 1
H24A H 0.5981 0.1472 0.3905 0.152 Uiso 0.50 1 calc PR D 1
H24B H 0.5862 0.0410 0.3668 0.152 Uiso 0.50 1 calc PR D 1
H24C H 0.5320 0.1163 0.3547 0.152 Uiso 0.50 1 calc PR D 1
C23A C 0.594(3) 0.2365(16) 0.2757(17) 0.101(4) Uani 0.50 1 d PD D 2
H23D H 0.6174 0.2799 0.3050 0.152 Uiso 0.50 1 calc PR D 2
H23E H 0.5534 0.2611 0.2609 0.152 Uiso 0.50 1 calc PR D 2
H23F H 0.6144 0.2314 0.2443 0.152 Uiso 0.50 1 calc PR D 2
C24A C 0.5714(16) 0.1545(19) 0.3584(10) 0.101(4) Uani 0.50 1 d PD D 2
H24D H 0.6003 0.1967 0.3837 0.152 Uiso 0.50 1 calc PR D 2
H24E H 0.5700 0.0935 0.3776 0.152 Uiso 0.50 1 calc PR D 2
H24F H 0.5311 0.1836 0.3493 0.152 Uiso 0.50 1 calc PR D 2
C25 C 0.7909(6) -0.0627(10) 0.3740(6) 0.1017(16) Uani 1 1 d . R .
C26 C 0.8121(6) -0.1397(10) 0.3455(6) 0.1017(16) Uani 1 1 d . . .
C27 C 0.8433(6) -0.2136(9) 0.3790(5) 0.1017(16) Uani 1 1 d . R .
H27 H 0.8574 -0.2652 0.3605 0.122 Uiso 1 1 calc R . .
C28 C 0.8546(6) -0.2144(9) 0.4380(5) 0.1017(16) Uani 1 1 d . . .
H28 H 0.8757 -0.2662 0.4592 0.122 Uiso 1 1 calc R R .
C29 C 0.8351(6) -0.1393(9) 0.4660(6) 0.1017(16) Uani 1 1 d . R .
H29 H 0.8432 -0.1397 0.5066 0.122 Uiso 1 1 calc R . .
C30 C 0.8037(6) -0.0639(10) 0.4355(6) 0.1017(16) Uani 1 1 d . . .
C31 C 0.8039(4) -0.1428(7) 0.2812(5) 0.083(3) Uani 1 1 d D F .
H31 H 0.7825 -0.0833 0.2646 0.100 Uiso 1 1 calc R E 1
C32 C 0.8659(19) -0.145(3) 0.266(3) 0.104(4) Uani 0.50 1 d PD F 1
H32A H 0.8598 -0.1459 0.2247 0.155 Uiso 0.50 1 calc PR F 1
H32B H 0.8882 -0.2019 0.2829 0.155 Uiso 0.50 1 calc PR F 1
H32C H 0.8891 -0.0882 0.2821 0.155 Uiso 0.50 1 calc PR F 1
C33 C 0.7604(14) -0.229(2) 0.2592(18) 0.104(4) Uani 0.50 1 d PD F 1
H33A H 0.7532 -0.2344 0.2176 0.155 Uiso 0.50 1 calc PR F 1
H33B H 0.7218 -0.2188 0.2692 0.155 Uiso 0.50 1 calc PR F 1
H33C H 0.7790 -0.2878 0.2773 0.155 Uiso 0.50 1 calc PR F 1
C32A C 0.8636(19) -0.125(3) 0.264(3) 0.104(4) Uani 0.50 1 d PD F 2
H32D H 0.8558 -0.1272 0.2217 0.155 Uiso 0.50 1 calc PR F 2
H32E H 0.8930 -0.1745 0.2803 0.155 Uiso 0.50 1 calc PR F 2
H32F H 0.8798 -0.0627 0.2774 0.155 Uiso 0.50 1 calc PR F 2
C33A C 0.7754(14) -0.235(2) 0.2501(18) 0.104(4) Uani 0.50 1 d PD F 2
H33D H 0.7721 -0.2295 0.2089 0.155 Uiso 0.50 1 calc PR F 2
H33E H 0.7350 -0.2449 0.2564 0.155 Uiso 0.50 1 calc PR F 2
H33F H 0.8011 -0.2898 0.2653 0.155 Uiso 0.50 1 calc PR F 2
C34 C 0.7809(4) 0.0162(8) 0.4672(4) 0.081(3) Uani 1 1 d D H .
H34 H 0.7827 0.0756 0.4449 0.098 Uiso 1 1 calc R G 1
C35 C 0.7140(9) 0.000(5) 0.4659(14) 0.104(4) Uani 0.50 1 d PD H 1
H35A H 0.6997 0.0523 0.4861 0.155 Uiso 0.50 1 calc PR H 1
H35B H 0.7097 -0.0602 0.4846 0.155 Uiso 0.50 1 calc PR H 1
H35C H 0.6900 -0.0017 0.4260 0.155 Uiso 0.50 1 calc PR H 1
C36 C 0.8159(11) 0.037(3) 0.5301(8) 0.104(4) Uani 0.50 1 d PD H 1
H36A H 0.7966 0.0902 0.5449 0.155 Uiso 0.50 1 calc PR H 1
H36B H 0.8578 0.0536 0.5313 0.155 Uiso 0.50 1 calc PR H 1
H36C H 0.8152 -0.0194 0.5536 0.155 Uiso 0.50 1 calc PR H 1
C35A C 0.7206(10) -0.003(4) 0.4828(14) 0.104(4) Uani 0.50 1 d PD H 2
H35D H 0.7096 0.0519 0.5027 0.155 Uiso 0.50 1 calc PR H 2
H35E H 0.7251 -0.0591 0.5079 0.155 Uiso 0.50 1 calc PR H 2
H35F H 0.6889 -0.0154 0.4478 0.155 Uiso 0.50 1 calc PR H 2
C36A C 0.8345(10) 0.042(3) 0.5202(9) 0.104(4) Uani 0.50 1 d PD H 2
H36D H 0.8221 0.0937 0.5419 0.155 Uiso 0.50 1 calc PR H 2
H36E H 0.8697 0.0619 0.5068 0.155 Uiso 0.50 1 calc PR H 2
H36F H 0.8451 -0.0140 0.5449 0.155 Uiso 0.50 1 calc PR H 2
C37 C 0.5665(5) -0.1485(16) 0.3203(9) 0.096(4) Uani 0.50 1 d PD I 1
H37A H 0.5479 -0.1736 0.2816 0.116 Uiso 0.50 1 calc PR I 1
H37B H 0.5506 -0.0838 0.3233 0.116 Uiso 0.50 1 calc PR I 1
C38 C 0.5515(7) -0.214(2) 0.3666(12) 0.096(4) Uani 0.50 1 d PD I 1
H38A H 0.5174 -0.2571 0.3495 0.116 Uiso 0.50 1 calc PR I 1
H38B H 0.5409 -0.1764 0.3973 0.116 Uiso 0.50 1 calc PR I 1
C39 C 0.6113(10) -0.2727(15) 0.3907(11) 0.096(4) Uani 0.50 1 d PD I 1
H39A H 0.6259 -0.2647 0.4327 0.116 Uiso 0.50 1 calc PR I 1
H39B H 0.6047 -0.3411 0.3819 0.116 Uiso 0.50 1 calc PR I 1
C40 C 0.6573(7) -0.2302(13) 0.3597(10) 0.096(4) Uani 0.50 1 d PD I 1
H40A H 0.6957 -0.2147 0.3878 0.116 Uiso 0.50 1 calc PR I 1
H40B H 0.6660 -0.2768 0.3321 0.116 Uiso 0.50 1 calc PR I 1
C37A C 0.5718(6) -0.1828(17) 0.3036(6) 0.096(4) Uani 0.50 1 d PD I 2
H37C H 0.5744 -0.2316 0.2747 0.116 Uiso 0.50 1 calc PR I 2
H37D H 0.5450 -0.1310 0.2843 0.116 Uiso 0.50 1 calc PR I 2
C38A C 0.5466(7) -0.227(2) 0.3519(10) 0.096(4) Uani 0.50 1 d PD I 2
H38C H 0.5253 -0.2877 0.3391 0.116 Uiso 0.50 1 calc PR I 2
H38D H 0.5183 -0.1831 0.3639 0.116 Uiso 0.50 1 calc PR I 2
C39A C 0.6045(9) -0.2450(18) 0.4023(8) 0.096(4) Uani 0.50 1 d PD I 2
H39C H 0.6008 -0.2124 0.4377 0.116 Uiso 0.50 1 calc PR I 2
H39D H 0.6106 -0.3138 0.4104 0.116 Uiso 0.50 1 calc PR I 2
C40A C 0.6573(6) -0.2029(17) 0.3805(7) 0.096(4) Uani 0.50 1 d PD I 2
H40C H 0.6834 -0.1631 0.4106 0.116 Uiso 0.50 1 calc PR I 2
H40D H 0.6822 -0.2548 0.3707 0.116 Uiso 0.50 1 calc PR I 2
C41 C 0.7359(5) 0.3673(7) 0.2932(4) 0.067(3) Uani 1 1 d . I .
C42 C 0.7149(5) 0.4510(8) 0.2609(5) 0.084(3) Uani 1 1 d . . .
C43 C 0.7117(6) 0.5354(8) 0.2918(6) 0.099(4) Uani 1 1 d . R .
H43 H 0.6988 0.5922 0.2710 0.119 Uiso 1 1 calc R . .
C44 C 0.7269(7) 0.5389(9) 0.3517(7) 0.109(4) Uani 1 1 d . . .
H44 H 0.7264 0.5971 0.3715 0.130 Uiso 1 1 calc R R .
C45 C 0.7422(5) 0.4558(8) 0.3806(5) 0.081(3) Uani 1 1 d . R .
H45 H 0.7485 0.4567 0.4210 0.097 Uiso 1 1 calc R . .
C46 C 0.7492(5) 0.3695(7) 0.3546(5) 0.077(3) Uani 1 1 d . . .
C47 C 0.6943(6) 0.4532(7) 0.1955(5) 0.098(4) Uani 1 1 d D K .
H47 H 0.7014 0.3883 0.1817 0.117 Uiso 1 1 calc RD J 1
C48 C 0.7243(14) 0.5250(18) 0.1623(13) 0.117(5) Uani 0.50 1 d PD K 1
H48A H 0.7682 0.5160 0.1731 0.175 Uiso 0.50 1 calc PR K 1
H48B H 0.7146 0.5899 0.1718 0.175 Uiso 0.50 1 calc PR K 1
H48C H 0.7089 0.5144 0.1211 0.175 Uiso 0.50 1 calc PR K 1
C49 C 0.6255(9) 0.472(2) 0.1761(14) 0.117(5) Uani 0.50 1 d PD K 1
H49A H 0.6043 0.4271 0.1954 0.175 Uiso 0.50 1 calc PR K 1
H49B H 0.6116 0.4631 0.1346 0.175 Uiso 0.50 1 calc PR K 1
H49C H 0.6170 0.5370 0.1861 0.175 Uiso 0.50 1 calc PR K 1
C48A C 0.7514(11) 0.493(2) 0.1776(13) 0.117(5) Uani 0.50 1 d PD K 2
H48D H 0.7865 0.4530 0.1943 0.175 Uiso 0.50 1 calc PR K 2
H48E H 0.7594 0.5582 0.1916 0.175 Uiso 0.50 1 calc PR K 2
H48F H 0.7437 0.4923 0.1358 0.175 Uiso 0.50 1 calc PR K 2
C49A C 0.6378(11) 0.5153(19) 0.1720(14) 0.117(5) Uani 0.50 1 d PD K 2
H49D H 0.6272 0.5137 0.1301 0.175 Uiso 0.50 1 calc PR K 2
H49E H 0.6464 0.5809 0.1852 0.175 Uiso 0.50 1 calc PR K 2
H49F H 0.6039 0.4907 0.1859 0.175 Uiso 0.50 1 calc PR K 2
C50 C 0.7646(5) 0.2810(8) 0.3916(4) 0.085(3) Uani 1 1 d D M .
H50 H 0.7567 0.2255 0.3650 0.102 Uiso 1 1 calc R L 1
C51 C 0.8332(9) 0.281(3) 0.4205(11) 0.112(5) Uani 0.50 1 d PD M 1
H51A H 0.8434 0.2237 0.4443 0.168 Uiso 0.50 1 calc PR M 1
H51B H 0.8438 0.3374 0.4444 0.168 Uiso 0.50 1 calc PR M 1
H51C H 0.8559 0.2804 0.3910 0.168 Uiso 0.50 1 calc PR M 1
C52 C 0.7279(16) 0.263(4) 0.4365(17) 0.112(5) Uani 0.50 1 d PD M 1
H52A H 0.7419 0.2046 0.4575 0.168 Uiso 0.50 1 calc PR M 1
H52B H 0.6849 0.2574 0.4172 0.168 Uiso 0.50 1 calc PR M 1
H52C H 0.7336 0.3167 0.4634 0.168 Uiso 0.50 1 calc PR M 1
C51A C 0.8233(10) 0.289(3) 0.4407(10) 0.112(5) Uani 0.50 1 d PD M 2
H51D H 0.8301 0.2297 0.4624 0.168 Uiso 0.50 1 calc PR M 2
H51E H 0.8192 0.3415 0.4663 0.168 Uiso 0.50 1 calc PR M 2
H51F H 0.8577 0.3018 0.4243 0.168 Uiso 0.50 1 calc PR M 2
C52A C 0.7141(15) 0.273(5) 0.4243(18) 0.112(5) Uani 0.50 1 d PD M 2
H52D H 0.7214 0.2168 0.4491 0.168 Uiso 0.50 1 calc PR M 2
H52E H 0.6747 0.2669 0.3966 0.168 Uiso 0.50 1 calc PR M 2
H52F H 0.7143 0.3300 0.4476 0.168 Uiso 0.50 1 calc PR M 2
C53 C 0.9173(6) 0.1345(11) 0.2860(7) 0.119(2) Uani 1 1 d . I .
C54 C 0.9676(6) 0.0959(11) 0.3299(7) 0.119(2) Uani 1 1 d . . .
C55 C 1.0264(6) 0.1082(10) 0.3253(7) 0.119(2) Uani 1 1 d . R .
H55 H 1.0589 0.0817 0.3537 0.142 Uiso 1 1 calc R . .
C56 C 1.0383(6) 0.1574(11) 0.2811(7) 0.119(2) Uani 1 1 d . . .
H56 H 1.0792 0.1675 0.2805 0.142 Uiso 1 1 calc R R .
C57 C 0.9928(6) 0.1936(11) 0.2366(7) 0.119(2) Uani 1 1 d . R .
H57 H 1.0023 0.2264 0.2056 0.142 Uiso 1 1 calc R . .
C58 C 0.9315(6) 0.1802(12) 0.2388(7) 0.119(2) Uani 1 1 d . . .
C59 C 0.9544(5) 0.0403(10) 0.3804(6) 0.109(4) Uani 1 1 d D O .
H59 H 0.9120 0.0164 0.3663 0.131 Uiso 1 1 calc RD N 1
C60 C 0.992(3) -0.047(4) 0.4045(18) 0.133(6) Uani 0.50 1 d PD O 1
H60A H 0.9921 -0.0924 0.3734 0.199 Uiso 0.50 1 calc PR O 1
H60B H 0.9751 -0.0781 0.4333 0.199 Uiso 0.50 1 calc PR O 1
H60C H 1.0340 -0.0280 0.4223 0.199 Uiso 0.50 1 calc PR O 1
C61 C 0.9520(17) 0.114(3) 0.4274(13) 0.133(6) Uani 0.50 1 d PD O 1
H61A H 0.9279 0.1687 0.4100 0.199 Uiso 0.50 1 calc PR O 1
H61B H 0.9931 0.1345 0.4462 0.199 Uiso 0.50 1 calc PR O 1
H61C H 0.9334 0.0847 0.4557 0.199 Uiso 0.50 1 calc PR O 1
C60A C 0.995(3) -0.049(4) 0.3874(18) 0.133(6) Uani 0.50 1 d PD O 2
H60D H 0.9879 -0.0881 0.4190 0.199 Uiso 0.50 1 calc PR O 2
H60E H 1.0373 -0.0305 0.3958 0.199 Uiso 0.50 1 calc PR O 2
H60F H 0.9844 -0.0865 0.3519 0.199 Uiso 0.50 1 calc PR O 2
C61A C 0.9743(16) 0.099(3) 0.4369(13) 0.133(6) Uani 0.50 1 d PD O 2
H61D H 0.9500 0.1570 0.4335 0.199 Uiso 0.50 1 calc PR O 2
H61E H 1.0171 0.1157 0.4438 0.199 Uiso 0.50 1 calc PR O 2
H61F H 0.9681 0.0608 0.4690 0.199 Uiso 0.50 1 calc PR O 2
C62 C 0.8818(7) 0.2179(9) 0.1890(6) 0.113(5) Uani 1 1 d D Q .
H62 H 0.8418 0.2084 0.1981 0.135 Uiso 1 1 calc R P 1
C63 C 0.890(2) 0.3255(16) 0.178(3) 0.133(6) Uani 0.50 1 d PD Q 1
H63A H 0.8884 0.3620 0.2119 0.199 Uiso 0.50 1 calc PR Q 1
H63B H 0.8569 0.3464 0.1454 0.199 Uiso 0.50 1 calc PR Q 1
H63C H 0.9287 0.3357 0.1685 0.199 Uiso 0.50 1 calc PR Q 1
C64 C 0.883(4) 0.158(3) 0.1364(16) 0.133(6) Uani 0.50 1 d PD Q 1
H64A H 0.8517 0.1797 0.1034 0.199 Uiso 0.50 1 calc PR Q 1
H64B H 0.8762 0.0910 0.1441 0.199 Uiso 0.50 1 calc PR Q 1
H64C H 0.9229 0.1643 0.1280 0.199 Uiso 0.50 1 calc PR Q 1
C63A C 0.872(2) 0.3271(16) 0.180(3) 0.133(6) Uani 0.50 1 d PD Q 2
H63D H 0.8379 0.3385 0.1467 0.199 Uiso 0.50 1 calc PR Q 2
H63E H 0.9086 0.3561 0.1734 0.199 Uiso 0.50 1 calc PR Q 2
H63F H 0.8630 0.3552 0.2141 0.199 Uiso 0.50 1 calc PR Q 2
C64A C 0.886(4) 0.183(3) 0.1298(15) 0.133(6) Uani 0.50 1 d PD Q 2
H64D H 0.8532 0.2097 0.1001 0.199 Uiso 0.50 1 calc PR Q 2
H64E H 0.8838 0.1132 0.1285 0.199 Uiso 0.50 1 calc PR Q 2
H64F H 0.9251 0.2029 0.1231 0.199 Uiso 0.50 1 calc PR Q 2
O2 O 0.8973(9) 0.3739(13) 0.3275(8) 0.099(4) Uani 0.50 1 d PD R 1
C65 C 0.9629(10) 0.3687(11) 0.3415(11) 0.099(4) Uani 0.50 1 d PD R 1
H65A H 0.9762 0.3179 0.3191 0.119 Uiso 0.50 1 calc PR R 1
H65B H 0.9791 0.3549 0.3828 0.119 Uiso 0.50 1 calc PR R 1
C66 C 0.9858(7) 0.4676(14) 0.3263(11) 0.099(4) Uani 0.50 1 d PD R 1
H66A H 0.9942 0.4664 0.2880 0.119 Uiso 0.50 1 calc PR R 1
H66B H 1.0230 0.4869 0.3550 0.119 Uiso 0.50 1 calc PR R 1
C67 C 0.9319(9) 0.5368(10) 0.3272(11) 0.099(4) Uani 0.50 1 d PD R 1
H67A H 0.9438 0.5834 0.3588 0.119 Uiso 0.50 1 calc PR R 1
H67B H 0.9189 0.5716 0.2905 0.119 Uiso 0.50 1 calc PR R 1
C68 C 0.8805(7) 0.4708(16) 0.3364(11) 0.099(4) Uani 0.50 1 d PD R 1
H68A H 0.8755 0.4785 0.3758 0.119 Uiso 0.50 1 calc PR R 1
H68B H 0.8418 0.4871 0.3090 0.119 Uiso 0.50 1 calc PR R 1
O2A O 0.8976(12) 0.3772(17) 0.3225(16) 0.227(12) Uani 0.50 1 d PD R 2
C65A C 0.9613(14) 0.3637(15) 0.348(2) 0.227(12) Uani 0.50 1 d PD R 2
H65C H 0.9837 0.3571 0.3184 0.273 Uiso 0.50 1 calc PR R 2
H65D H 0.9676 0.3052 0.3720 0.273 Uiso 0.50 1 calc PR R 2
C66A C 0.9850(11) 0.4517(18) 0.3867(17) 0.227(12) Uani 0.50 1 d PD R 2
H66C H 1.0227 0.4764 0.3788 0.273 Uiso 0.50 1 calc PR R 2
H66D H 0.9930 0.4351 0.4278 0.273 Uiso 0.50 1 calc PR R 2
C67A C 0.9326(12) 0.5266(15) 0.3697(18) 0.227(12) Uani 0.50 1 d PD R 2
H67C H 0.9155 0.5410 0.4026 0.273 Uiso 0.50 1 calc PR R 2
H67D H 0.9473 0.5863 0.3562 0.273 Uiso 0.50 1 calc PR R 2
C68A C 0.8845(11) 0.4777(19) 0.3204(17) 0.227(12) Uani 0.50 1 d PD R 2
H68C H 0.8433 0.4887 0.3255 0.273 Uiso 0.50 1 calc PR R 2
H68D H 0.8864 0.5043 0.2829 0.273 Uiso 0.50 1 calc PR R 2
C69 C 0.990(3) 0.090(3) 0.008(3) 0.221(10) Uiso 0.50 1 d PGD S -1
C70 C 1.042(3) 0.056(3) -0.007(3) 0.221(10) Uiso 0.50 1 d PG S -1
H70 H 1.0738 0.0987 -0.0079 0.266 Uiso 0.50 1 calc PR S -1
C71 C 1.047(3) -0.040(4) -0.020(3) 0.221(10) Uiso 0.50 1 d PG S -1
H71 H 1.0818 -0.0631 -0.0296 0.266 Uiso 0.50 1 calc PR S -1
C72 C 0.999(3) -0.103(3) -0.018(2) 0.221(10) Uiso 0.50 1 d PG S -1
H72 H 1.0026 -0.1684 -0.0269 0.266 Uiso 0.50 1 calc PR S -1
C73 C 0.947(3) -0.069(4) -0.004(2) 0.221(10) Uiso 0.50 1 d PG S -1
H73 H 0.9152 -0.1120 -0.0026 0.266 Uiso 0.50 1 calc PR S -1
C74 C 0.942(3) 0.027(4) 0.009(2) 0.221(10) Uiso 0.50 1 d PG S -1
H74 H 0.9072 0.0498 0.0191 0.266 Uiso 0.50 1 calc PR S -1
C75 C 0.977(2) 0.190(3) 0.027(2) 0.221(10) Uiso 0.50 1 d PD S -1
H75A H 1.0046 0.2351 0.0157 0.332 Uiso 0.50 1 calc PR S -1
H75B H 0.9840 0.1905 0.0688 0.332 Uiso 0.50 1 calc PR S -1
H75C H 0.9353 0.2072 0.0092 0.332 Uiso 0.50 1 calc PR S -1
C76 C 0.5157(12) -0.0516(13) 0.5092(13) 0.136(4) Uiso 0.50 1 d PGD T -1
C77 C 0.5518(8) 0.0254(19) 0.5013(12) 0.136(4) Uiso 0.50 1 d PG T -1
H77 H 0.5940 0.0168 0.5059 0.163 Uiso 0.50 1 calc PR T -1
C78 C 0.5256(11) 0.1152(14) 0.4869(10) 0.136(4) Uiso 0.50 1 d PG T -1
H78 H 0.5501 0.1673 0.4816 0.163 Uiso 0.50 1 calc PR T -1
C79 C 0.4633(12) 0.1279(12) 0.4802(11) 0.136(4) Uiso 0.50 1 d PG T -1
H79 H 0.4455 0.1886 0.4704 0.163 Uiso 0.50 1 calc PR T -1
C80 C 0.4271(8) 0.0508(18) 0.4880(11) 0.136(4) Uiso 0.50 1 d PG T -1
H80 H 0.3849 0.0594 0.4835 0.163 Uiso 0.50 1 calc PR T -1
C81 C 0.4533(11) -0.0389(14) 0.5025(12) 0.136(4) Uiso 0.50 1 d PG T -1
H81 H 0.4289 -0.0910 0.5078 0.163 Uiso 0.50 1 calc PR T -1
C82 C 0.5675(13) -0.122(2) 0.5230(16) 0.136(4) Uiso 0.50 1 d PD T -1
H82A H 0.5992 -0.0990 0.5554 0.204 Uiso 0.50 1 calc PR T -1
H82B H 0.5841 -0.1304 0.4896 0.204 Uiso 0.50 1 calc PR T -1
H82C H 0.5526 -0.1838 0.5331 0.204 Uiso 0.50 1 calc PR T -1


_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
Nd1 N1 2.371(8) . ?
Nd1 N4 2.447(8) . ?
Nd1 N3 2.452(8) . ?
Nd1 N5 2.462(9) . ?
Nd1 N2 2.467(7) . ?
Nd1 Li2 3.132(17) . ?
Nd1 Li1 3.166(17) . ?
Nd1 H1N 1.81(9) . ?
Nd1 H2N 1.91(9) . ?
Nd1 H4N 2.03(6) . ?
Nd1 H5N 1.94(5) . ?
Li1 O1 1.858(18) . ?
Li1 N2 2.02(2) . ?
Li1 N3 2.07(2) . ?
Li1 C13 2.65(2) . ?
Li2 O2 1.91(2) . ?
Li2 O2A 1.92(2) . ?
Li2 N5 2.029(16) . ?
Li2 N4 2.08(2) . ?
Li2 C53 2.66(2) . ?
Li2 C41 2.68(2) . ?
Li2 H4N 2.14(9) . ?
N1 C1 1.406(12) . ?
N1 H1N 0.86(2) . ?
N2 C13 1.403(11) . ?
N2 H2N 0.90(2) . ?
N3 C25 1.425(13) . ?
N3 H3N 0.90(2) . ?
N4 C41 1.412(11) . ?
N4 H4N 0.89(2) . ?
N5 C53 1.387(14) . ?
N5 H5N 0.89(2) . ?
O1 C40 1.419(9) . ?
O1 C37 1.430(9) . ?
O1 C37A 1.436(9) . ?
O1 C40A 1.439(9) . ?
C1 C6 1.400(14) . ?
C1 C2 1.448(14) . ?
C2 C3 1.384(16) . ?
C2 C7 1.520(16) . ?
C3 C4 1.382(19) . ?
C3 H3 0.9400 . ?
C4 C5 1.360(18) . ?
C4 H4 0.9400 . ?
C5 C6 1.390(15) . ?
C5 H5 0.9400 . ?
C6 C10 1.530(15) . ?
C7 C8 1.534(18) . ?
C7 C9 1.540(18) . ?
C7 C8A 1.544(18) . ?
C7 C9A 1.548(18) . ?
C7 H7 0.9900 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C8A H8A1 0.9700 . ?
C8A H8A2 0.9700 . ?
C8A H8A3 0.9700 . ?
C9A H9A1 0.9700 . ?
C9A H9A2 0.9700 . ?
C9A H9A3 0.9700 . ?
C10 C12 1.529(15) . ?
C10 C11 1.541(15) . ?
C10 H10 0.9900 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C13 C18 1.420(14) . ?
C13 C14 1.424(14) . ?
C14 C15 1.401(14) . ?
C14 C19 1.513(16) . ?
C15 C16 1.381(17) . ?
C15 H15 0.9400 . ?
C16 C17 1.377(17) . ?
C16 H16 0.9400 . ?
C17 C18 1.395(15) . ?
C17 H17 0.9400 . ?
C18 C22 1.519(15) . ?
C19 C21 1.519(15) . ?
C19 C20 1.535(17) . ?
C19 H19 0.9900 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C22 C23 1.511(18) . ?
C22 C23A 1.518(18) . ?
C22 C24A 1.538(17) . ?
C22 C24 1.543(17) . ?
C22 H22 0.9900 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C23A H23D 0.9700 . ?
C23A H23E 0.9700 . ?
C23A H23F 0.9700 . ?
C24A H24D 0.9700 . ?
C24A H24E 0.9700 . ?
C24A H24F 0.9700 . ?
C25 C26 1.418(17) . ?
C25 C30 1.425(17) . ?
C26 C27 1.384(15) . ?
C26 C31 1.501(16) . ?
C27 C28 1.367(16) . ?
C27 H27 0.9400 . ?
C28 C29 1.374(16) . ?
C28 H28 0.9400 . ?
C29 C30 1.370(16) . ?
C29 H29 0.9400 . ?
C30 C34 1.509(16) . ?
C31 C32 1.531(18) . ?
C31 C32A 1.532(18) . ?
C31 C33A 1.547(18) . ?
C31 C33 1.558(18) . ?
C31 H31 0.9900 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H33C 0.9700 . ?
C32A H32D 0.9700 . ?
C32A H32E 0.9700 . ?
C32A H32F 0.9700 . ?
C33A H33D 0.9700 . ?
C33A H33E 0.9700 . ?
C33A H33F 0.9700 . ?
C34 C35 1.521(18) . ?
C34 C35A 1.525(18) . ?
C34 C36 1.540(17) . ?
C34 C36A 1.560(17) . ?
C34 H34 0.9900 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 H36C 0.9700 . ?
C35A H35D 0.9700 . ?
C35A H35E 0.9700 . ?
C35A H35F 0.9700 . ?
C36A H36D 0.9700 . ?
C36A H36E 0.9700 . ?
C36A H36F 0.9700 . ?
C37 C38 1.538(9) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C38 C39 1.559(9) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C39 C40 1.540(9) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C37A C38A 1.541(9) . ?
C37A H37C 0.9800 . ?
C37A H37D 0.9800 . ?
C38A C39A 1.559(9) . ?
C38A H38C 0.9800 . ?
C38A H38D 0.9800 . ?
C39A C40A 1.534(9) . ?
C39A H39C 0.9800 . ?
C39A H39D 0.9800 . ?
C40A H40C 0.9800 . ?
C40A H40D 0.9800 . ?
C41 C42 1.412(14) . ?
C41 C46 1.422(14) . ?
C42 C43 1.400(15) . ?
C42 C47 1.514(15) . ?
C43 C44 1.387(17) . ?
C43 H43 0.9400 . ?
C44 C45 1.348(16) . ?
C44 H44 0.9400 . ?
C45 C46 1.381(13) . ?
C45 H45 0.9400 . ?
C46 C50 1.506(14) . ?
C47 C49A 1.528(17) . ?
C47 C49 1.529(18) . ?
C47 C48 1.535(17) . ?
C47 C48A 1.559(17) . ?
C47 H47 0.9900 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 H48C 0.9700 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 H49C 0.9700 . ?
C48A H48D 0.9700 . ?
C48A H48E 0.9700 . ?
C48A H48F 0.9700 . ?
C49A H49D 0.9700 . ?
C49A H49E 0.9700 . ?
C49A H49F 0.9700 . ?
C50 C52 1.531(18) . ?
C50 C51 1.532(18) . ?
C50 C52A 1.539(18) . ?
C50 C51A 1.540(18) . ?
C50 H50 0.9900 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 H51C 0.9700 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 H52C 0.9700 . ?
C51A H51D 0.9700 . ?
C51A H51E 0.9700 . ?
C51A H51F 0.9700 . ?
C52A H52D 0.9700 . ?
C52A H52E 0.9700 . ?
C52A H52F 0.9700 . ?
C53 C58 1.401(19) . ?
C53 C54 1.443(19) . ?
C54 C55 1.371(16) . ?
C54 C59 1.525(18) . ?
C55 C56 1.342(18) . ?
C55 H55 0.9400 . ?
C56 C57 1.376(18) . ?
C56 H56 0.9400 . ?
C57 C58 1.412(16) . ?
C57 H57 0.9400 . ?
C58 C62 1.511(18) . ?
C59 C60 1.521(18) . ?
C59 C61 1.530(18) . ?
C59 C60A 1.530(18) . ?
C59 C61A 1.545(18) . ?
C59 H59 0.9900 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 H60C 0.9700 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 H61C 0.9700 . ?
C60A H60D 0.9700 . ?
C60A H60E 0.9700 . ?
C60A H60F 0.9700 . ?
C61A H61D 0.9700 . ?
C61A H61E 0.9700 . ?
C61A H61F 0.9700 . ?
C62 C64 1.517(18) . ?
C62 C64A 1.524(18) . ?
C62 C63 1.542(19) . ?
C62 C63A 1.546(18) . ?
C62 H62 0.9900 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 H63C 0.9700 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 H64C 0.9700 . ?
C63A H63D 0.9700 . ?
C63A H63E 0.9700 . ?
C63A H63F 0.9700 . ?
C64A H64D 0.9700 . ?
C64A H64E 0.9700 . ?
C64A H64F 0.9700 . ?
O2 C68 1.432(9) . ?
O2 C65 1.439(9) . ?
C65 C66 1.547(9) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C66 C67 1.557(9) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C67 C68 1.541(9) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
O2A C68A 1.430(9) . ?
O2A C65A 1.430(9) . ?
C65A C66A 1.542(9) . ?
C65A H65C 0.9800 . ?
C65A H65D 0.9800 . ?
C66A C67A 1.555(9) . ?
C66A H66C 0.9800 . ?
C66A H66D 0.9800 . ?
C67A C68A 1.546(9) . ?
C67A H67C 0.9800 . ?
C67A H67D 0.9800 . ?
C68A H68C 0.9800 . ?
C68A H68D 0.9800 . ?
C69 C70 1.3900 . ?
C69 C74 1.3900 . ?
C69 C75 1.51(2) . ?
C70 C71 1.3900 . ?
C70 H70 0.9400 . ?
C71 C72 1.3900 . ?
C71 H71 0.9400 . ?
C72 C73 1.3900 . ?
C72 H72 0.9400 . ?
C73 C74 1.3900 . ?
C73 H73 0.9400 . ?
C74 H74 0.9400 . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C75 H75C 0.9700 . ?
C76 C77 1.3900 . ?
C76 C81 1.3900 . ?
C76 C82 1.504(17) . ?
C77 C78 1.3900 . ?
C77 H77 0.9400 . ?
C78 C79 1.3900 . ?
C78 H78 0.9400 . ?
C79 C80 1.3900 . ?
C79 H79 0.9400 . ?
C80 C81 1.3900 . ?
C80 H80 0.9400 . ?
C81 H81 0.9400 . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C82 H82C 0.9700 . ?

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 Nd1 N4 118.7(3) . . ?
N1 Nd1 N3 123.1(3) . . ?
N4 Nd1 N3 117.4(3) . . ?
N1 Nd1 N5 94.4(3) . . ?
N4 Nd1 N5 81.9(3) . . ?
N3 Nd1 N5 84.5(3) . . ?
N1 Nd1 N2 82.7(3) . . ?
N4 Nd1 N2 117.0(3) . . ?
N3 Nd1 N2 80.5(3) . . ?
N5 Nd1 N2 159.9(3) . . ?
N1 Nd1 Li2 111.5(4) . . ?
N4 Nd1 Li2 41.5(4) . . ?
N3 Nd1 Li2 103.6(4) . . ?
N5 Nd1 Li2 40.3(4) . . ?
N2 Nd1 Li2 157.8(4) . . ?
N1 Nd1 Li1 103.3(4) . . ?
N4 Nd1 Li1 129.6(4) . . ?
N3 Nd1 Li1 40.9(4) . . ?
N5 Nd1 Li1 123.3(4) . . ?
N2 Nd1 Li1 39.8(4) . . ?
Li2 Nd1 Li1 141.6(5) . . ?
N1 Nd1 H1N 18.0(17) . . ?
N4 Nd1 H1N 100.7(16) . . ?
N3 Nd1 H1N 140.5(12) . . ?
N5 Nd1 H1N 91(2) . . ?
N2 Nd1 H1N 92(2) . . ?
Li2 Nd1 H1N 98(2) . . ?
Li1 Nd1 H1N 119(2) . . ?
N1 Nd1 H2N 64.1(15) . . ?
N4 Nd1 H2N 123(3) . . ?
N3 Nd1 H2N 93(2) . . ?
N5 Nd1 H2N 153(2) . . ?
N2 Nd1 H2N 18.8(15) . . ?
Li2 Nd1 H2N 161(3) . . ?
Li1 Nd1 H2N 53(2) . . ?
H1N Nd1 H2N 73(3) . . ?
N1 Nd1 H4N 98.4(7) . . ?
N4 Nd1 H4N 20.4(8) . . ?
N3 Nd1 H4N 136.5(8) . . ?
N5 Nd1 H4N 80(2) . . ?
N2 Nd1 H4N 121(2) . . ?
Li2 Nd1 H4N 43(2) . . ?
Li1 Nd1 H4N 146(2) . . ?
H1N Nd1 H4N 80.4(18) . . ?
H2N Nd1 H4N 119(4) . . ?
N1 Nd1 H5N 108(2) . . ?
N4 Nd1 H5N 88(2) . . ?
N3 Nd1 H5N 65.8(7) . . ?
N5 Nd1 H5N 19.2(9) . . ?
N2 Nd1 H5N 145.2(10) . . ?
Li2 Nd1 H5N 49(2) . . ?
Li1 Nd1 H5N 105.8(9) . . ?
H1N Nd1 H5N 108(3) . . ?
H2N Nd1 H5N 150(4) . . ?
H4N Nd1 H5N 91(3) . . ?
O1 Li1 N2 132.2(11) . . ?
O1 Li1 N3 125.9(11) . . ?
N2 Li1 N3 101.7(8) . . ?
O1 Li1 C13 102.9(9) . . ?
N2 Li1 C13 31.5(4) . . ?
N3 Li1 C13 128.0(9) . . ?
O1 Li1 Nd1 176.6(11) . . ?
N2 Li1 Nd1 51.2(4) . . ?
N3 Li1 Nd1 50.7(4) . . ?
C13 Li1 Nd1 80.5(5) . . ?
O2 Li2 O2A 3.9(16) . . ?
O2 Li2 N5 127.4(13) . . ?
O2A Li2 N5 128.3(14) . . ?
O2 Li2 N4 129.3(11) . . ?
O2A Li2 N4 128.7(12) . . ?
N5 Li2 N4 103.1(8) . . ?
O2 Li2 C53 100.2(11) . . ?
O2A Li2 C53 100.0(13) . . ?
N5 Li2 C53 30.8(4) . . ?
N4 Li2 C53 129.8(8) . . ?
O2 Li2 C41 99.4(10) . . ?
O2A Li2 C41 99.6(11) . . ?
N5 Li2 C41 130.3(9) . . ?
N4 Li2 C41 31.4(4) . . ?
C53 Li2 C41 160.3(8) . . ?
O2 Li2 Nd1 175.6(12) . . ?
O2A Li2 Nd1 179.5(16) . . ?
N5 Li2 Nd1 51.8(4) . . ?
N4 Li2 Nd1 51.3(4) . . ?
C53 Li2 Nd1 80.1(5) . . ?
C41 Li2 Nd1 80.2(5) . . ?
O2 Li2 H4N 142.6(16) . . ?
O2A Li2 H4N 140.2(19) . . ?
N5 Li2 H4N 87.7(11) . . ?
N4 Li2 H4N 24.4(8) . . ?
C53 Li2 H4N 108.9(9) . . ?
C41 Li2 H4N 54.3(7) . . ?
Nd1 Li2 H4N 40.1(13) . . ?
C1 N1 Nd1 139.8(6) . . ?
C1 N1 H1N 119(3) . . ?
Nd1 N1 H1N 41(7) . . ?
C13 N2 Li1 99.6(8) . . ?
C13 N2 Nd1 153.6(7) . . ?
Li1 N2 Nd1 89.1(6) . . ?
C13 N2 H2N 145(6) . . ?
Li1 N2 H2N 114(6) . . ?
Nd1 N2 H2N 43(6) . . ?
C25 N3 Li1 107.1(9) . . ?
C25 N3 Nd1 143.1(7) . . ?
Li1 N3 Nd1 88.3(6) . . ?
C25 N3 H3N 104(6) . . ?
Li1 N3 H3N 100(6) . . ?
Nd1 N3 H3N 106(6) . . ?
C41 N4 Li2 98.4(8) . . ?
C41 N4 Nd1 152.7(6) . . ?
Li2 N4 Nd1 87.2(5) . . ?
C41 N4 H4N 155(4) . . ?
Li2 N4 H4N 82(6) . . ?
Nd1 N4 H4N 53(4) . . ?
C53 N5 Li2 100.8(10) . . ?
C53 N5 Nd1 152.6(9) . . ?
Li2 N5 Nd1 87.9(6) . . ?
C53 N5 H5N 152.6(17) . . ?
Li2 N5 H5N 100(5) . . ?
Nd1 N5 H5N 46(3) . . ?
C40 O1 C37 109.7(6) . . ?
C40 O1 C37A 98.4(14) . . ?
C37 O1 C37A 26.4(15) . . ?
C40 O1 C40A 25.3(16) . . ?
C37 O1 C40A 107.8(10) . . ?
C37A O1 C40A 108.0(7) . . ?
C40 O1 Li1 127.3(10) . . ?
C37 O1 Li1 122.5(10) . . ?
C37A O1 Li1 125.3(10) . . ?
C40A O1 Li1 126.2(10) . . ?
C6 C1 N1 123.3(9) . . ?
C6 C1 C2 116.2(10) . . ?
N1 C1 C2 120.4(10) . . ?
C3 C2 C1 119.1(11) . . ?
C3 C2 C7 121.0(12) . . ?
C1 C2 C7 119.8(10) . . ?
C4 C3 C2 123.8(13) . . ?
C4 C3 H3 118.1 . . ?
C2 C3 H3 118.1 . . ?
C5 C4 C3 116.4(14) . . ?
C5 C4 H4 121.8 . . ?
C3 C4 H4 121.8 . . ?
C4 C5 C6 123.3(14) . . ?
C4 C5 H5 118.3 . . ?
C6 C5 H5 118.4 . . ?
C5 C6 C1 121.0(11) . . ?
C5 C6 C10 118.4(11) . . ?
C1 C6 C10 120.6(10) . . ?
C2 C7 C8 121.6(18) . . ?
C2 C7 C9 122.4(18) . . ?
C8 C7 C9 104(3) . . ?
C2 C7 C8A 102.8(19) . . ?
C8 C7 C8A 27.0(18) . . ?
C9 C7 C8A 103(4) . . ?
C2 C7 C9A 103.3(18) . . ?
C8 C7 C9A 118(3) . . ?
C9 C7 C9A 19(3) . . ?
C8A C7 C9A 110(3) . . ?
C2 C7 H7 101.8 . . ?
C8 C7 H7 101.8 . . ?
C9 C7 H7 101.8 . . ?
C8A C7 H7 127.3 . . ?
C9A C7 H7 108.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C8A H8A1 109.5 . . ?
C7 C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C7 C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
C7 C9A H9A1 109.5 . . ?
C7 C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C7 C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C12 C10 C6 110.5(9) . . ?
C12 C10 C11 110.3(10) . . ?
C6 C10 C11 113.0(10) . . ?
C12 C10 H10 107.6 . . ?
C6 C10 H10 107.6 . . ?
C11 C10 H10 107.6 . . ?
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 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 C18 118.8(9) . . ?
N2 C13 C14 122.5(9) . . ?
C18 C13 C14 118.7(9) . . ?
N2 C13 Li1 48.9(6) . . ?
C18 C13 Li1 94.9(8) . . ?
C14 C13 Li1 125.1(8) . . ?
C15 C14 C13 119.9(11) . . ?
C15 C14 C19 120.3(11) . . ?
C13 C14 C19 119.7(9) . . ?
C16 C15 C14 121.2(12) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C17 C16 C15 118.4(11) . . ?
C17 C16 H16 120.8 . . ?
C15 C16 H16 120.8 . . ?
C16 C17 C18 123.4(13) . . ?
C16 C17 H17 118.3 . . ?
C18 C17 H17 118.3 . . ?
C17 C18 C13 118.2(11) . . ?
C17 C18 C22 119.3(11) . . ?
C13 C18 C22 122.5(9) . . ?
C14 C19 C21 113.8(11) . . ?
C14 C19 C20 112.4(9) . . ?
C21 C19 C20 109.8(11) . . ?
C14 C19 H19 106.8 . . ?
C21 C19 H19 106.8 . . ?
C20 C19 H19 106.8 . . ?
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 . . ?
C23 C22 C23A 16(2) . . ?
C23 C22 C18 115(2) . . ?
C23A C22 C18 107(2) . . ?
C23 C22 C24A 91.0(17) . . ?
C23A C22 C24A 106.5(17) . . ?
C18 C22 C24A 121.7(15) . . ?
C23 C22 C24 115.6(16) . . ?
C23A C22 C24 131.0(19) . . ?
C18 C22 C24 107.5(14) . . ?
C24A C22 C24 24.6(13) . . ?
C23 C22 H22 106.1 . . ?
C23A C22 H22 96.8 . . ?
C18 C22 H22 106.1 . . ?
C24A C22 H22 115.9 . . ?
C24 C22 H22 106.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C23A H23D 109.5 . . ?
C22 C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
C22 C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C22 C24A H24D 109.5 . . ?
C22 C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C22 C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C26 C25 C30 118.7(11) . . ?
C26 C25 N3 118.1(11) . . ?
C30 C25 N3 123.1(11) . . ?
C27 C26 C25 118.1(12) . . ?
C27 C26 C31 119.0(12) . . ?
C25 C26 C31 122.9(10) . . ?
C28 C27 C26 122.5(13) . . ?
C28 C27 H27 118.7 . . ?
C26 C27 H27 118.7 . . ?
C27 C28 C29 119.8(12) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C30 C29 C28 120.8(13) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C25 120.1(13) . . ?
C29 C30 C34 119.8(12) . . ?
C25 C30 C34 120.0(11) . . ?
C26 C31 C32 111(3) . . ?
C26 C31 C32A 113(3) . . ?
C32 C31 C32A 11(3) . . ?
C26 C31 C33A 116.4(19) . . ?
C32 C31 C33A 100(3) . . ?
C32A C31 C33A 107(3) . . ?
C26 C31 C33 105.8(18) . . ?
C32 C31 C33 116(2) . . ?
C32A C31 C33 124(3) . . ?
C33A C31 C33 16.9(16) . . ?
C26 C31 H31 107.9 . . ?
C32 C31 H31 107.9 . . ?
C32A C31 H31 97.6 . . ?
C33A C31 H31 113.8 . . ?
C33 C31 H31 107.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C32A H32D 109.5 . . ?
C31 C32A H32E 109.5 . . ?
H32D C32A H32E 109.5 . . ?
C31 C32A H32F 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C31 C33A H33D 109.5 . . ?
C31 C33A H33E 109.5 . . ?
H33D C33A H33E 109.5 . . ?
C31 C33A H33F 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C30 C34 C35 110(2) . . ?
C30 C34 C35A 115(2) . . ?
C35 C34 C35A 15(2) . . ?
C30 C34 C36 118.1(17) . . ?
C35 C34 C36 108.2(17) . . ?
C35A C34 C36 93.8(17) . . ?
C30 C34 C36A 106.4(16) . . ?
C35 C34 C36A 128(2) . . ?
C35A C34 C36A 113.7(16) . . ?
C36 C34 C36A 19.9(12) . . ?
C30 C34 H34 106.6 . . ?
C35 C34 H34 106.6 . . ?
C35A C34 H34 116.1 . . ?
C36 C34 H34 106.6 . . ?
C36A C34 H34 96.7 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C35A H35D 109.5 . . ?
C34 C35A H35E 109.5 . . ?
H35D C35A H35E 109.5 . . ?
C34 C35A H35F 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C34 C36A H36D 109.5 . . ?
C34 C36A H36E 109.5 . . ?
H36D C36A H36E 109.5 . . ?
C34 C36A H36F 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
O1 C37 C38 107.5(6) . . ?
O1 C37 H37A 110.2 . . ?
C38 C37 H37A 110.2 . . ?
O1 C37 H37B 110.2 . . ?
C38 C37 H37B 110.2 . . ?
H37A C37 H37B 108.5 . . ?
C37 C38 C39 104.5(5) . . ?
C37 C38 H38A 110.9 . . ?
C39 C38 H38A 110.9 . . ?
C37 C38 H38B 110.9 . . ?
C39 C38 H38B 110.9 . . ?
H38A C38 H38B 108.9 . . ?
C40 C39 C38 104.4(5) . . ?
C40 C39 H39A 110.9 . . ?
C38 C39 H39A 110.9 . . ?
C40 C39 H39B 110.9 . . ?
C38 C39 H39B 110.9 . . ?
H39A C39 H39B 108.9 . . ?
O1 C40 C39 108.4(6) . . ?
O1 C40 H40A 110.0 . . ?
C39 C40 H40A 110.0 . . ?
O1 C40 H40B 110.0 . . ?
C39 C40 H40B 110.0 . . ?
H40A C40 H40B 108.4 . . ?
O1 C37A C38A 107.2(7) . . ?
O1 C37A H37C 110.3 . . ?
C38A C37A H37C 110.3 . . ?
O1 C37A H37D 110.3 . . ?
C38A C37A H37D 110.3 . . ?
H37C C37A H37D 108.5 . . ?
C37A C38A C39A 104.3(5) . . ?
C37A C38A H38C 110.9 . . ?
C39A C38A H38C 110.9 . . ?
C37A C38A H38D 110.9 . . ?
C39A C38A H38D 110.9 . . ?
H38C C38A H38D 108.9 . . ?
C40A C39A C38A 104.5(5) . . ?
C40A C39A H39C 110.8 . . ?
C38A C39A H39C 110.8 . . ?
C40A C39A H39D 110.8 . . ?
C38A C39A H39D 110.8 . . ?
H39C C39A H39D 108.9 . . ?
O1 C40A C39A 108.0(6) . . ?
O1 C40A H40C 110.1 . . ?
C39A C40A H40C 110.1 . . ?
O1 C40A H40D 110.1 . . ?
C39A C40A H40D 110.1 . . ?
H40C C40A H40D 108.4 . . ?
C42 C41 N4 119.5(9) . . ?
C42 C41 C46 120.1(9) . . ?
N4 C41 C46 120.4(9) . . ?
C42 C41 Li2 125.6(8) . . ?
N4 C41 Li2 50.1(6) . . ?
C46 C41 Li2 91.8(8) . . ?
C43 C42 C41 117.5(11) . . ?
C43 C42 C47 118.9(11) . . ?
C41 C42 C47 123.7(10) . . ?
C44 C43 C42 122.7(12) . . ?
C44 C43 H43 118.6 . . ?
C42 C43 H43 118.6 . . ?
C45 C44 C43 117.6(11) . . ?
C45 C44 H44 121.2 . . ?
C43 C44 H44 121.2 . . ?
C44 C45 C46 124.2(12) . . ?
C44 C45 H45 117.9 . . ?
C46 C45 H45 117.9 . . ?
C45 C46 C41 117.6(10) . . ?
C45 C46 C50 118.9(10) . . ?
C41 C46 C50 123.2(9) . . ?
C42 C47 C49A 113.8(15) . . ?
C42 C47 C49 110.1(15) . . ?
C49A C47 C49 25.8(13) . . ?
C42 C47 C48 119.0(16) . . ?
C49A C47 C48 83.0(15) . . ?
C49 C47 C48 106.3(16) . . ?
C42 C47 C48A 103.2(15) . . ?
C49A C47 C48A 111.8(15) . . ?
C49 C47 C48A 134.9(15) . . ?
C48 C47 C48A 28.9(12) . . ?
C42 C47 H47 107.0 . . ?
C49A C47 H47 125.8 . . ?
C49 C47 H47 107.0 . . ?
C48 C47 H47 107.0 . . ?
C48A C47 H47 91.0 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C48A H48D 109.5 . . ?
C47 C48A H48E 109.5 . . ?
H48D C48A H48E 109.5 . . ?
C47 C48A H48F 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
C47 C49A H49D 109.5 . . ?
C47 C49A H49E 109.5 . . ?
H49D C49A H49E 109.5 . . ?
C47 C49A H49F 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
C46 C50 C52 117(2) . . ?
C46 C50 C51 109.0(16) . . ?
C52 C50 C51 110.5(18) . . ?
C46 C50 C52A 105.5(18) . . ?
C52 C50 C52A 15(2) . . ?
C51 C50 C52A 125(2) . . ?
C46 C50 C51A 114.4(16) . . ?
C52 C50 C51A 90(2) . . ?
C51 C50 C51A 22.2(16) . . ?
C52A C50 C51A 103(2) . . ?
C46 C50 H50 106.5 . . ?
C52 C50 H50 106.5 . . ?
C51 C50 H50 106.5 . . ?
C52A C50 H50 103.5 . . ?
C51A C50 H50 121.9 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C51A H51D 109.5 . . ?
C50 C51A H51E 109.5 . . ?
H51D C51A H51E 109.5 . . ?
C50 C51A H51F 109.5 . . ?
H51D C51A H51F 109.5 . . ?
H51E C51A H51F 109.5 . . ?
C50 C52A H52D 109.5 . . ?
C50 C52A H52E 109.5 . . ?
H52D C52A H52E 109.5 . . ?
C50 C52A H52F 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 109.5 . . ?
N5 C53 C58 120.5(13) . . ?
N5 C53 C54 122.3(12) . . ?
C58 C53 C54 117.1(12) . . ?
N5 C53 Li2 48.4(7) . . ?
C58 C53 Li2 91.2(10) . . ?
C54 C53 Li2 128.6(12) . . ?
C55 C54 C53 120.0(14) . . ?
C55 C54 C59 120.7(13) . . ?
C53 C54 C59 119.3(11) . . ?
C56 C55 C54 121.0(15) . . ?
C56 C55 H55 119.5 . . ?
C54 C55 H55 119.5 . . ?
C55 C56 C57 122.5(13) . . ?
C55 C56 H56 118.7 . . ?
C57 C56 H56 118.7 . . ?
C56 C57 C58 118.2(14) . . ?
C56 C57 H57 120.9 . . ?
C58 C57 H57 120.9 . . ?
C53 C58 C57 121.0(14) . . ?
C53 C58 C62 121.0(11) . . ?
C57 C58 C62 117.9(13) . . ?
C60 C59 C54 120(2) . . ?
C60 C59 C61 112(2) . . ?
C54 C59 C61 107(2) . . ?
C60 C59 C60A 16(3) . . ?
C54 C59 C60A 106(2) . . ?
C61 C59 C60A 127(3) . . ?
C60 C59 C61A 95(3) . . ?
C54 C59 C61A 111(2) . . ?
C61 C59 C61A 20.2(16) . . ?
C60A C59 C61A 108(2) . . ?
C60 C59 H59 105.4 . . ?
C54 C59 H59 105.4 . . ?
C61 C59 H59 105.4 . . ?
C60A C59 H59 105.1 . . ?
C61A C59 H59 121.3 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C60A H60D 109.5 . . ?
C59 C60A H60E 109.5 . . ?
H60D C60A H60E 109.5 . . ?
C59 C60A H60F 109.5 . . ?
H60D C60A H60F 109.5 . . ?
H60E C60A H60F 109.5 . . ?
C59 C61A H61D 109.5 . . ?
C59 C61A H61E 109.5 . . ?
H61D C61A H61E 109.5 . . ?
C59 C61A H61F 109.5 . . ?
H61D C61A H61F 109.5 . . ?
H61E C61A H61F 109.5 . . ?
C58 C62 C64 107(3) . . ?
C58 C62 C64A 114(3) . . ?
C64 C62 C64A 15(3) . . ?
C58 C62 C63 112(3) . . ?
C64 C62 C63 111(3) . . ?
C64A C62 C63 96(3) . . ?
C58 C62 C63A 120(3) . . ?
C64 C62 C63A 117(3) . . ?
C64A C62 C63A 103(3) . . ?
C63 C62 C63A 16(3) . . ?
C58 C62 H62 108.7 . . ?
C64 C62 H62 108.7 . . ?
C64A C62 H62 116.1 . . ?
C63 C62 H62 108.7 . . ?
C63A C62 H62 93.1 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C63A H63D 109.5 . . ?
C62 C63A H63E 109.5 . . ?
H63D C63A H63E 109.5 . . ?
C62 C63A H63F 109.5 . . ?
H63D C63A H63F 109.5 . . ?
H63E C63A H63F 109.5 . . ?
C62 C64A H64D 109.5 . . ?
C62 C64A H64E 109.5 . . ?
H64D C64A H64E 109.5 . . ?
C62 C64A H64F 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?
C68 O2 C65 108.0(7) . . ?
C68 O2 Li2 124.3(16) . . ?
C65 O2 Li2 127.5(16) . . ?
O2 C65 C66 106.7(7) . . ?
O2 C65 H65A 110.4 . . ?
C66 C65 H65A 110.4 . . ?
O2 C65 H65B 110.4 . . ?
C66 C65 H65B 110.4 . . ?
H65A C65 H65B 108.6 . . ?
C65 C66 C67 103.9(5) . . ?
C65 C66 H66A 111.0 . . ?
C67 C66 H66A 111.0 . . ?
C65 C66 H66B 111.0 . . ?
C67 C66 H66B 111.0 . . ?
H66A C66 H66B 109.0 . . ?
C68 C67 C66 104.6(5) . . ?
C68 C67 H67A 110.8 . . ?
C66 C67 H67A 110.8 . . ?
C68 C67 H67B 110.8 . . ?
C66 C67 H67B 110.8 . . ?
H67A C67 H67B 108.9 . . ?
O2 C68 C67 107.7(6) . . ?
O2 C68 H68A 110.2 . . ?
C67 C68 H68A 110.2 . . ?
O2 C68 H68B 110.2 . . ?
C67 C68 H68B 110.2 . . ?
H68A C68 H68B 108.5 . . ?
C68A O2A C65A 108.8(8) . . ?
C68A O2A Li2 126.6(19) . . ?
C65A O2A Li2 124.6(19) . . ?
O2A C65A C66A 108.4(7) . . ?
O2A C65A H65C 110.0 . . ?
C66A C65A H65C 110.0 . . ?
O2A C65A H65D 110.0 . . ?
C66A C65A H65D 110.0 . . ?
H65C C65A H65D 108.4 . . ?
C65A C66A C67A 104.4(5) . . ?
C65A C66A H66C 110.9 . . ?
C67A C66A H66C 110.9 . . ?
C65A C66A H66D 110.9 . . ?
C67A C66A H66D 110.9 . . ?
H66C C66A H66D 108.9 . . ?
C68A C67A C66A 104.4(6) . . ?
C68A C67A H67C 110.9 . . ?
C66A C67A H67C 110.9 . . ?
C68A C67A H67D 110.9 . . ?
C66A C67A H67D 110.9 . . ?
H67C C67A H67D 108.9 . . ?
O2A C68A C67A 107.7(8) . . ?
O2A C68A H68C 110.2 . . ?
C67A C68A H68C 110.2 . . ?
O2A C68A H68D 110.2 . . ?
C67A C68A H68D 110.2 . . ?
H68C C68A H68D 108.5 . . ?
C70 C69 C74 120.0 . . ?
C70 C69 C75 128(4) . . ?
C74 C69 C75 112(4) . . ?
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 . . ?
C73 C72 C71 120.0 . . ?
C73 C72 H72 120.0 . . ?
C71 C72 H72 120.0 . . ?
C72 C73 C74 120.0 . . ?
C72 C73 H73 120.0 . . ?
C74 C73 H73 120.0 . . ?
C73 C74 C69 120.0 . . ?
C73 C74 H74 120.0 . . ?
C69 C74 H74 120.0 . . ?
C77 C76 C81 120.0 . . ?
C77 C76 C82 94.9(19) . . ?
C81 C76 C82 145.1(19) . . ?
C78 C77 C76 120.0 . . ?
C78 C77 H77 120.0 . . ?
C76 C77 H77 120.0 . . ?
C77 C78 C79 120.0 . . ?
C77 C78 H78 120.0 . . ?
C79 C78 H78 120.0 . . ?
C78 C79 C80 120.0 . . ?
C78 C79 H79 120.0 . . ?
C80 C79 H79 120.0 . . ?
C81 C80 C79 120.0 . . ?
C81 C80 H80 120.0 . . ?
C79 C80 H80 120.0 . . ?
C80 C81 C76 120.0 . . ?
C80 C81 H81 120.0 . . ?
C76 C81 H81 120.0 . . ?

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 Nd1 Li1 O1 114(17) . . . . ?
N4 Nd1 Li1 O1 -99(17) . . . . ?
N3 Nd1 Li1 O1 -12(17) . . . . ?
N5 Nd1 Li1 O1 10(17) . . . . ?
N2 Nd1 Li1 O1 175(18) . . . . ?
Li2 Nd1 Li1 O1 -41(18) . . . . ?
N1 Nd1 Li1 N2 -60.8(6) . . . . ?
N4 Nd1 Li1 N2 85.9(7) . . . . ?
N3 Nd1 Li1 N2 173.5(9) . . . . ?
N5 Nd1 Li1 N2 -165.3(4) . . . . ?
Li2 Nd1 Li1 N2 144.5(6) . . . . ?
N1 Nd1 Li1 N3 125.7(5) . . . . ?
N4 Nd1 Li1 N3 -87.7(7) . . . . ?
N5 Nd1 Li1 N3 21.2(7) . . . . ?
N2 Nd1 Li1 N3 -173.5(9) . . . . ?
Li2 Nd1 Li1 N3 -29.1(11) . . . . ?
N1 Nd1 Li1 C13 -73.8(5) . . . . ?
N4 Nd1 Li1 C13 72.9(6) . . . . ?
N3 Nd1 Li1 C13 160.6(9) . . . . ?
N5 Nd1 Li1 C13 -178.2(4) . . . . ?
N2 Nd1 Li1 C13 -13.0(4) . . . . ?
Li2 Nd1 Li1 C13 131.5(7) . . . . ?
N1 Nd1 Li2 O2 -151(14) . . . . ?
N4 Nd1 Li2 O2 99(15) . . . . ?
N3 Nd1 Li2 O2 -17(15) . . . . ?
N5 Nd1 Li2 O2 -81(14) . . . . ?
N2 Nd1 Li2 O2 82(15) . . . . ?
Li1 Nd1 Li2 O2 2(15) . . . . ?
N1 Nd1 Li2 O2A -165(100) . . . . ?
N4 Nd1 Li2 O2A 86(100) . . . . ?
N3 Nd1 Li2 O2A -30(100) . . . . ?
N5 Nd1 Li2 O2A -94(100) . . . . ?
N2 Nd1 Li2 O2A 68(100) . . . . ?
Li1 Nd1 Li2 O2A -11(100) . . . . ?
N1 Nd1 Li2 N5 -70.4(7) . . . . ?
N4 Nd1 Li2 N5 -179.8(10) . . . . ?
N3 Nd1 Li2 N5 64.0(6) . . . . ?
N2 Nd1 Li2 N5 162.5(8) . . . . ?
Li1 Nd1 Li2 N5 83.2(9) . . . . ?
N1 Nd1 Li2 N4 109.4(5) . . . . ?
N3 Nd1 Li2 N4 -116.2(5) . . . . ?
N5 Nd1 Li2 N4 179.8(10) . . . . ?
N2 Nd1 Li2 N4 -17.7(15) . . . . ?
Li1 Nd1 Li2 N4 -97.0(9) . . . . ?
N1 Nd1 Li2 C53 -57.1(6) . . . . ?
N4 Nd1 Li2 C53 -166.6(9) . . . . ?
N3 Nd1 Li2 C53 77.3(6) . . . . ?
N5 Nd1 Li2 C53 13.2(5) . . . . ?
N2 Nd1 Li2 C53 175.7(8) . . . . ?
Li1 Nd1 Li2 C53 96.4(9) . . . . ?
N1 Nd1 Li2 C41 123.3(5) . . . . ?
N4 Nd1 Li2 C41 13.8(4) . . . . ?
N3 Nd1 Li2 C41 -102.4(5) . . . . ?
N5 Nd1 Li2 C41 -166.4(9) . . . . ?
N2 Nd1 Li2 C41 -3.9(14) . . . . ?
Li1 Nd1 Li2 C41 -83.2(9) . . . . ?
N4 Nd1 N1 C1 -75.1(12) . . . . ?
N3 Nd1 N1 C1 115.5(11) . . . . ?
N5 Nd1 N1 C1 -158.2(11) . . . . ?
N2 Nd1 N1 C1 41.8(11) . . . . ?
Li2 Nd1 N1 C1 -120.5(11) . . . . ?
Li1 Nd1 N1 C1 76.0(12) . . . . ?
O1 Li1 N2 C13 25.5(17) . . . . ?
N3 Li1 N2 C13 -149.8(9) . . . . ?
Nd1 Li1 N2 C13 -154.9(7) . . . . ?
O1 Li1 N2 Nd1 -179.6(14) . . . . ?
N3 Li1 N2 Nd1 5.1(7) . . . . ?
C13 Li1 N2 Nd1 154.9(7) . . . . ?
N1 Nd1 N2 C13 -128.9(15) . . . . ?
N4 Nd1 N2 C13 -10.4(15) . . . . ?
N3 Nd1 N2 C13 105.7(15) . . . . ?
N5 Nd1 N2 C13 148.1(13) . . . . ?
Li2 Nd1 N2 C13 3(2) . . . . ?
Li1 Nd1 N2 C13 109.9(16) . . . . ?
N1 Nd1 N2 Li1 121.1(7) . . . . ?
N4 Nd1 N2 Li1 -120.3(6) . . . . ?
N3 Nd1 N2 Li1 -4.3(6) . . . . ?
N5 Nd1 N2 Li1 38.2(11) . . . . ?
Li2 Nd1 N2 Li1 -107.2(13) . . . . ?
O1 Li1 N3 C25 33.2(16) . . . . ?
N2 Li1 N3 C25 -151.0(9) . . . . ?
C13 Li1 N3 C25 -170.5(10) . . . . ?
Nd1 Li1 N3 C25 -145.9(8) . . . . ?
O1 Li1 N3 Nd1 179.1(12) . . . . ?
N2 Li1 N3 Nd1 -5.1(8) . . . . ?
C13 Li1 N3 Nd1 -24.6(10) . . . . ?
N1 Nd1 N3 C25 46.1(13) . . . . ?
N4 Nd1 N3 C25 -123.4(12) . . . . ?
N5 Nd1 N3 C25 -45.6(12) . . . . ?
N2 Nd1 N3 C25 120.9(12) . . . . ?
Li2 Nd1 N3 C25 -81.4(13) . . . . ?
Li1 Nd1 N3 C25 116.7(14) . . . . ?
N1 Nd1 N3 Li1 -70.6(7) . . . . ?
N4 Nd1 N3 Li1 119.8(6) . . . . ?
N5 Nd1 N3 Li1 -162.3(6) . . . . ?
N2 Nd1 N3 Li1 4.2(6) . . . . ?
Li2 Nd1 N3 Li1 161.9(7) . . . . ?
O2 Li2 N4 C41 -21.2(17) . . . . ?
O2A Li2 N4 C41 -26(2) . . . . ?
N5 Li2 N4 C41 153.4(9) . . . . ?
C53 Li2 N4 C41 170.5(11) . . . . ?
Nd1 Li2 N4 C41 153.2(7) . . . . ?
O2 Li2 N4 Nd1 -174.4(15) . . . . ?
O2A Li2 N4 Nd1 -179(2) . . . . ?
N5 Li2 N4 Nd1 0.2(8) . . . . ?
C53 Li2 N4 Nd1 17.4(12) . . . . ?
C41 Li2 N4 Nd1 -153.2(7) . . . . ?
N1 Nd1 N4 C41 166.3(15) . . . . ?
N3 Nd1 N4 C41 -23.7(17) . . . . ?
N5 Nd1 N4 C41 -103.1(16) . . . . ?
N2 Nd1 N4 C41 69.6(16) . . . . ?
Li2 Nd1 N4 C41 -103.0(18) . . . . ?
Li1 Nd1 N4 C41 23.9(18) . . . . ?
N1 Nd1 N4 Li2 -90.7(7) . . . . ?
N3 Nd1 N4 Li2 79.3(7) . . . . ?
N5 Nd1 N4 Li2 -0.1(6) . . . . ?
N2 Nd1 N4 Li2 172.6(6) . . . . ?
Li1 Nd1 N4 Li2 126.8(8) . . . . ?
O2 Li2 N5 C53 -31.7(18) . . . . ?
O2A Li2 N5 C53 -27(2) . . . . ?
N4 Li2 N5 C53 153.6(10) . . . . ?
C41 Li2 N5 C53 171.5(13) . . . . ?
Nd1 Li2 N5 C53 153.8(10) . . . . ?
O2 Li2 N5 Nd1 174.5(15) . . . . ?
O2A Li2 N5 Nd1 179(2) . . . . ?
N4 Li2 N5 Nd1 -0.2(8) . . . . ?
C53 Li2 N5 Nd1 -153.8(10) . . . . ?
C41 Li2 N5 Nd1 17.7(12) . . . . ?
N1 Nd1 N5 C53 8.8(18) . . . . ?
N4 Nd1 N5 C53 -109.6(18) . . . . ?
N3 Nd1 N5 C53 131.6(18) . . . . ?
N2 Nd1 N5 C53 90(2) . . . . ?
Li2 Nd1 N5 C53 -109.7(19) . . . . ?
Li1 Nd1 N5 C53 117.9(18) . . . . ?
N1 Nd1 N5 Li2 118.5(7) . . . . ?
N4 Nd1 N5 Li2 0.1(7) . . . . ?
N3 Nd1 N5 Li2 -118.6(7) . . . . ?
N2 Nd1 N5 Li2 -160.6(9) . . . . ?
Li1 Nd1 N5 Li2 -132.4(8) . . . . ?
N2 Li1 O1 C40 141.1(18) . . . . ?
N3 Li1 O1 C40 -45(2) . . . . ?
C13 Li1 O1 C40 154.4(16) . . . . ?
Nd1 Li1 O1 C40 -33(18) . . . . ?
N2 Li1 O1 C37 -31(2) . . . . ?
N3 Li1 O1 C37 143.7(16) . . . . ?
C13 Li1 O1 C37 -17.3(17) . . . . ?
Nd1 Li1 O1 C37 155(17) . . . . ?
N2 Li1 O1 C37A 1(2) . . . . ?
N3 Li1 O1 C37A 175.4(15) . . . . ?
C13 Li1 O1 C37A 14.5(18) . . . . ?
Nd1 Li1 O1 C37A -173(17) . . . . ?
N2 Li1 O1 C40A 172.8(16) . . . . ?
N3 Li1 O1 C40A -13(2) . . . . ?
C13 Li1 O1 C40A -173.9(14) . . . . ?
Nd1 Li1 O1 C40A -2(18) . . . . ?
Nd1 N1 C1 C6 34.9(16) . . . . ?
Nd1 N1 C1 C2 -142.5(9) . . . . ?
C6 C1 C2 C3 2.6(14) . . . . ?
N1 C1 C2 C3 -179.9(10) . . . . ?
C6 C1 C2 C7 178.8(9) . . . . ?
N1 C1 C2 C7 -3.7(14) . . . . ?
C1 C2 C3 C4 -2.6(19) . . . . ?
C7 C2 C3 C4 -178.8(12) . . . . ?
C2 C3 C4 C5 -1(2) . . . . ?
C3 C4 C5 C6 4(2) . . . . ?
C4 C5 C6 C1 -4(2) . . . . ?
C4 C5 C6 C10 173.2(13) . . . . ?
N1 C1 C6 C5 -177.0(10) . . . . ?
C2 C1 C6 C5 0.4(15) . . . . ?
N1 C1 C6 C10 6.1(15) . . . . ?
C2 C1 C6 C10 -176.5(9) . . . . ?
C3 C2 C7 C8 97(2) . . . . ?
C1 C2 C7 C8 -79(2) . . . . ?
C3 C2 C7 C9 -39(4) . . . . ?
C1 C2 C7 C9 145(4) . . . . ?
C3 C2 C7 C8A 76(2) . . . . ?
C1 C2 C7 C8A -100(2) . . . . ?
C3 C2 C7 C9A -39(3) . . . . ?
C1 C2 C7 C9A 145(3) . . . . ?
C5 C6 C10 C12 -68.2(14) . . . . ?
C1 C6 C10 C12 108.8(11) . . . . ?
C5 C6 C10 C11 55.9(14) . . . . ?
C1 C6 C10 C11 -127.1(11) . . . . ?
Li1 N2 C13 C18 69.5(10) . . . . ?
Nd1 N2 C13 C18 -38.1(19) . . . . ?
Li1 N2 C13 C14 -110.4(10) . . . . ?
Nd1 N2 C13 C14 142.0(12) . . . . ?
Nd1 N2 C13 Li1 -107.6(16) . . . . ?
O1 Li1 C13 N2 -160.9(12) . . . . ?
N3 Li1 C13 N2 38.7(11) . . . . ?
Nd1 Li1 C13 N2 19.6(6) . . . . ?
O1 Li1 C13 C18 74.5(10) . . . . ?
N2 Li1 C13 C18 -124.6(10) . . . . ?
N3 Li1 C13 C18 -85.9(12) . . . . ?
Nd1 Li1 C13 C18 -105.0(7) . . . . ?
O1 Li1 C13 C14 -55.9(12) . . . . ?
N2 Li1 C13 C14 105.0(11) . . . . ?
N3 Li1 C13 C14 143.7(11) . . . . ?
Nd1 Li1 C13 C14 124.6(8) . . . . ?
N2 C13 C14 C15 176.6(9) . . . . ?
C18 C13 C14 C15 -3.3(14) . . . . ?
Li1 C13 C14 C15 116.9(11) . . . . ?
N2 C13 C14 C19 0.8(14) . . . . ?
C18 C13 C14 C19 -179.1(9) . . . . ?
Li1 C13 C14 C19 -58.9(13) . . . . ?
C13 C14 C15 C16 1.0(16) . . . . ?
C19 C14 C15 C16 176.8(11) . . . . ?
C14 C15 C16 C17 2.6(19) . . . . ?
C15 C16 C17 C18 -4(2) . . . . ?
C16 C17 C18 C13 1.9(18) . . . . ?
C16 C17 C18 C22 179.4(11) . . . . ?
N2 C13 C18 C17 -178.0(9) . . . . ?
C14 C13 C18 C17 1.9(14) . . . . ?
Li1 C13 C18 C17 -132.8(10) . . . . ?
N2 C13 C18 C22 4.5(14) . . . . ?
C14 C13 C18 C22 -175.6(9) . . . . ?
Li1 C13 C18 C22 49.7(10) . . . . ?
C15 C14 C19 C21 29.8(15) . . . . ?
C13 C14 C19 C21 -154.4(10) . . . . ?
C15 C14 C19 C20 -95.7(12) . . . . ?
C13 C14 C19 C20 80.1(12) . . . . ?
C17 C18 C22 C23 -76(2) . . . . ?
C13 C18 C22 C23 101(2) . . . . ?
C17 C18 C22 C23A -91(2) . . . . ?
C13 C18 C22 C23A 87(2) . . . . ?
C17 C18 C22 C24A 32(2) . . . . ?
C13 C18 C22 C24A -151.0(16) . . . . ?
C17 C18 C22 C24 53.8(18) . . . . ?
C13 C18 C22 C24 -128.8(16) . . . . ?
Li1 N3 C25 C26 69.6(14) . . . . ?
Nd1 N3 C25 C26 -41(2) . . . . ?
Li1 N3 C25 C30 -107.4(14) . . . . ?
Nd1 N3 C25 C30 141.6(11) . . . . ?
C30 C25 C26 C27 1(2) . . . . ?
N3 C25 C26 C27 -175.9(11) . . . . ?
C30 C25 C26 C31 -176.7(12) . . . . ?
N3 C25 C26 C31 6(2) . . . . ?
C25 C26 C27 C28 0(2) . . . . ?
C31 C26 C27 C28 177.6(12) . . . . ?
C26 C27 C28 C29 -1(2) . . . . ?
C27 C28 C29 C30 1(2) . . . . ?
C28 C29 C30 C25 0(2) . . . . ?
C28 C29 C30 C34 178.0(12) . . . . ?
C26 C25 C30 C29 -1(2) . . . . ?
N3 C25 C30 C29 175.8(12) . . . . ?
C26 C25 C30 C34 -179.0(12) . . . . ?
N3 C25 C30 C34 -2(2) . . . . ?
C27 C26 C31 C32 -59(2) . . . . ?
C25 C26 C31 C32 118(2) . . . . ?
C27 C26 C31 C32A -71(2) . . . . ?
C25 C26 C31 C32A 107(2) . . . . ?
C27 C26 C31 C33A 53(2) . . . . ?
C25 C26 C31 C33A -128.7(19) . . . . ?
C27 C26 C31 C33 67(2) . . . . ?
C25 C26 C31 C33 -114.7(19) . . . . ?
C29 C30 C34 C35 -97(2) . . . . ?
C25 C30 C34 C35 80(2) . . . . ?
C29 C30 C34 C35A -82(2) . . . . ?
C25 C30 C34 C35A 96(2) . . . . ?
C29 C30 C34 C36 28(2) . . . . ?
C25 C30 C34 C36 -154.7(17) . . . . ?
C29 C30 C34 C36A 45(2) . . . . ?
C25 C30 C34 C36A -137.3(17) . . . . ?
C40 O1 C37 C38 25(2) . . . . ?
C37A O1 C37 C38 93(3) . . . . ?
C40A O1 C37 C38 -2(2) . . . . ?
Li1 O1 C37 C38 -162.3(16) . . . . ?
O1 C37 C38 C39 -17(3) . . . . ?
C37 C38 C39 C40 4(3) . . . . ?
C37 O1 C40 C39 -22(2) . . . . ?
C37A O1 C40 C39 -47(2) . . . . ?
C40A O1 C40 C39 68(3) . . . . ?
Li1 O1 C40 C39 165.4(15) . . . . ?
C38 C39 C40 O1 10(3) . . . . ?
C40 O1 C37A C38A 53(2) . . . . ?
C37 O1 C37A C38A -65(3) . . . . ?
C40A O1 C37A C38A 29(2) . . . . ?
Li1 O1 C37A C38A -158.0(17) . . . . ?
O1 C37A C38A C39A -20(3) . . . . ?
C37A C38A C39A C40A 4(3) . . . . ?
C40 O1 C40A C39A -97(3) . . . . ?
C37 O1 C40A C39A 1(2) . . . . ?
C37A O1 C40A C39A -27(2) . . . . ?
Li1 O1 C40A C39A 160.5(15) . . . . ?
C38A C39A C40A O1 13(3) . . . . ?
Li2 N4 C41 C42 113.4(11) . . . . ?
Nd1 N4 C41 C42 -146.3(13) . . . . ?
Li2 N4 C41 C46 -63.8(11) . . . . ?
Nd1 N4 C41 C46 36(2) . . . . ?
Nd1 N4 C41 Li2 100.3(17) . . . . ?
O2 Li2 C41 C42 62.4(14) . . . . ?
O2A Li2 C41 C42 58.5(18) . . . . ?
N5 Li2 C41 C42 -136.1(13) . . . . ?
N4 Li2 C41 C42 -101.1(12) . . . . ?
C53 Li2 C41 C42 -123(3) . . . . ?
Nd1 Li2 C41 C42 -122.0(10) . . . . ?
O2 Li2 C41 N4 163.5(13) . . . . ?
O2A Li2 C41 N4 159.6(17) . . . . ?
N5 Li2 C41 N4 -35.0(12) . . . . ?
C53 Li2 C41 N4 -22(3) . . . . ?
Nd1 Li2 C41 N4 -20.9(5) . . . . ?
O2 Li2 C41 C46 -67.2(11) . . . . ?
O2A Li2 C41 C46 -71.2(15) . . . . ?
N5 Li2 C41 C46 94.3(14) . . . . ?
N4 Li2 C41 C46 129.2(10) . . . . ?
C53 Li2 C41 C46 107(3) . . . . ?
Nd1 Li2 C41 C46 108.3(7) . . . . ?
N4 C41 C42 C43 -173.3(10) . . . . ?
C46 C41 C42 C43 3.9(16) . . . . ?
Li2 C41 C42 C43 -113.4(11) . . . . ?
N4 C41 C42 C47 8.4(16) . . . . ?
C46 C41 C42 C47 -174.3(10) . . . . ?
Li2 C41 C42 C47 68.4(15) . . . . ?
C41 C42 C43 C44 -1.5(18) . . . . ?
C47 C42 C43 C44 176.8(12) . . . . ?
C42 C43 C44 C45 -3(2) . . . . ?
C43 C44 C45 C46 6(2) . . . . ?
C44 C45 C46 C41 -3.8(18) . . . . ?
C44 C45 C46 C50 -178.1(12) . . . . ?
C42 C41 C46 C45 -1.5(16) . . . . ?
N4 C41 C46 C45 175.8(9) . . . . ?
Li2 C41 C46 C45 132.2(10) . . . . ?
C42 C41 C46 C50 172.5(10) . . . . ?
N4 C41 C46 C50 -10.3(16) . . . . ?
Li2 C41 C46 C50 -53.8(11) . . . . ?
C43 C42 C47 C49A -38.7(19) . . . . ?
C41 C42 C47 C49A 139.5(15) . . . . ?
C43 C42 C47 C49 -66.3(17) . . . . ?
C41 C42 C47 C49 111.9(16) . . . . ?
C43 C42 C47 C48 56.6(19) . . . . ?
C41 C42 C47 C48 -125.2(16) . . . . ?
C43 C42 C47 C48A 82.7(16) . . . . ?
C41 C42 C47 C48A -99.1(15) . . . . ?
C45 C46 C50 C52 46(3) . . . . ?
C41 C46 C50 C52 -128(3) . . . . ?
C45 C46 C50 C51 -80.4(17) . . . . ?
C41 C46 C50 C51 105.7(17) . . . . ?
C45 C46 C50 C52A 56(3) . . . . ?
C41 C46 C50 C52A -118(3) . . . . ?
C45 C46 C50 C51A -57.1(18) . . . . ?
C41 C46 C50 C51A 129.0(16) . . . . ?
Li2 N5 C53 C58 -60.5(17) . . . . ?
Nd1 N5 C53 C58 46(3) . . . . ?
Li2 N5 C53 C54 115.3(16) . . . . ?
Nd1 N5 C53 C54 -138.0(15) . . . . ?
Nd1 N5 C53 Li2 106.7(19) . . . . ?
O2 Li2 C53 N5 154.9(15) . . . . ?
O2A Li2 C53 N5 158.9(18) . . . . ?
N4 Li2 C53 N5 -34.3(13) . . . . ?
C41 Li2 C53 N5 -20(3) . . . . ?
Nd1 Li2 C53 N5 -20.6(8) . . . . ?
O2 Li2 C53 C58 -73.7(13) . . . . ?
O2A Li2 C53 C58 -69.7(17) . . . . ?
N5 Li2 C53 C58 131.4(15) . . . . ?
N4 Li2 C53 C58 97.1(15) . . . . ?
C41 Li2 C53 C58 112(3) . . . . ?
Nd1 Li2 C53 C58 110.8(10) . . . . ?
O2 Li2 C53 C54 53.2(16) . . . . ?
O2A Li2 C53 C54 57.1(19) . . . . ?
N5 Li2 C53 C54 -101.8(15) . . . . ?
N4 Li2 C53 C54 -136.0(14) . . . . ?
C41 Li2 C53 C54 -121(3) . . . . ?
Nd1 Li2 C53 C54 -122.4(12) . . . . ?
N5 C53 C54 C55 -173.4(14) . . . . ?
C58 C53 C54 C55 3(2) . . . . ?
Li2 C53 C54 C55 -113.4(15) . . . . ?
N5 C53 C54 C59 8(2) . . . . ?
C58 C53 C54 C59 -176.4(14) . . . . ?
Li2 C53 C54 C59 67.5(19) . . . . ?
C53 C54 C55 C56 1(3) . . . . ?
C59 C54 C55 C56 -179.7(15) . . . . ?
C54 C55 C56 C57 -4(3) . . . . ?
C55 C56 C57 C58 2(3) . . . . ?
N5 C53 C58 C57 171.7(14) . . . . ?
C54 C53 C58 C57 -4(2) . . . . ?
Li2 C53 C58 C57 131.0(15) . . . . ?
N5 C53 C58 C62 -8(2) . . . . ?
C54 C53 C58 C62 176.4(14) . . . . ?
Li2 C53 C58 C62 -48.2(16) . . . . ?
C56 C57 C58 C53 2(2) . . . . ?
C56 C57 C58 C62 -178.4(14) . . . . ?
C55 C54 C59 C60 -37(4) . . . . ?
C53 C54 C59 C60 142(3) . . . . ?
C55 C54 C59 C61 93(2) . . . . ?
C53 C54 C59 C61 -88(2) . . . . ?
C55 C54 C59 C60A -44(3) . . . . ?
C53 C54 C59 C60A 135(3) . . . . ?
C55 C54 C59 C61A 72(2) . . . . ?
C53 C54 C59 C61A -109.2(19) . . . . ?
C53 C58 C62 C64 -113(3) . . . . ?
C57 C58 C62 C64 68(3) . . . . ?
C53 C58 C62 C64A -127(3) . . . . ?
C57 C58 C62 C64A 54(3) . . . . ?
C53 C58 C62 C63 124(3) . . . . ?
C57 C58 C62 C63 -55(3) . . . . ?
C53 C58 C62 C63A 109(3) . . . . ?
C57 C58 C62 C63A -70(3) . . . . ?
O2A Li2 O2 C68 85(24) . . . . ?
N5 Li2 O2 C68 -170.7(16) . . . . ?
N4 Li2 O2 C68 3(3) . . . . ?
C53 Li2 O2 C68 173.5(16) . . . . ?
C41 Li2 O2 C68 -8.4(19) . . . . ?
Nd1 Li2 O2 C68 -93(14) . . . . ?
O2A Li2 O2 C65 -88(24) . . . . ?
N5 Li2 O2 C65 16(3) . . . . ?
N4 Li2 O2 C65 -170.9(17) . . . . ?
C53 Li2 O2 C65 0(2) . . . . ?
C41 Li2 O2 C65 178.1(17) . . . . ?
Nd1 Li2 O2 C65 93(15) . . . . ?
C68 O2 C65 C66 -32(2) . . . . ?
Li2 O2 C65 C66 142.8(18) . . . . ?
O2 C65 C66 C67 22(2) . . . . ?
C65 C66 C67 C68 -6(2) . . . . ?
C65 O2 C68 C67 28(2) . . . . ?
Li2 O2 C68 C67 -146.8(18) . . . . ?
C66 C67 C68 O2 -13(2) . . . . ?
O2 Li2 O2A C68A -107(25) . . . . ?
N5 Li2 O2A C68A 175(3) . . . . ?
N4 Li2 O2A C68A -6(4) . . . . ?
C53 Li2 O2A C68A 161(3) . . . . ?
C41 Li2 O2A C68A -20(3) . . . . ?
Nd1 Li2 O2A C68A -91(100) . . . . ?
O2 Li2 O2A C65A 73(24) . . . . ?
N5 Li2 O2A C65A -6(4) . . . . ?
N4 Li2 O2A C65A 174(3) . . . . ?
C53 Li2 O2A C65A -19(3) . . . . ?
C41 Li2 O2A C65A 160(3) . . . . ?
Nd1 Li2 O2A C65A 88(100) . . . . ?
C68A O2A C65A C66A 24(3) . . . . ?
Li2 O2A C65A C66A -156(3) . . . . ?
O2A C65A C66A C67A -12(4) . . . . ?
C65A C66A C67A C68A -3(4) . . . . ?
C65A O2A C68A C67A -26(3) . . . . ?
Li2 O2A C68A C67A 154(3) . . . . ?
C66A C67A C68A O2A 17(3) . . . . ?
C74 C69 C70 C71 0.0 . . . . ?
C75 C69 C70 C71 175(4) . . . . ?
C69 C70 C71 C72 0.0 . . . . ?
C70 C71 C72 C73 0.0 . . . . ?
C71 C72 C73 C74 0.0 . . . . ?
C72 C73 C74 C69 0.0 . . . . ?
C70 C69 C74 C73 0.0 . . . . ?
C75 C69 C74 C73 -176(4) . . . . ?
C81 C76 C77 C78 0.0 . . . . ?
C82 C76 C77 C78 180(3) . . . . ?
C76 C77 C78 C79 0.0 . . . . ?
C77 C78 C79 C80 0.0 . . . . ?
C78 C79 C80 C81 0.0 . . . . ?
C79 C80 C81 C76 0.0 . . . . ?
C77 C76 C81 C80 0.0 . . . . ?
C82 C76 C81 C80 -180(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.894
_refine_diff_density_min         -1.751
_refine_diff_density_rms         0.103
_database_code_depnum_ccdc_archive 'CCDC 977509'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H106 Li2 N5 O2 Y, C7H8'
_chemical_formula_sum            'C75 H114 Li2 N5 O2 Y'
_chemical_formula_weight         1220.50

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'
Y Y -2.7962 3.5667 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14

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                   22.679(3)
_cell_length_b                   13.8391(15)
_cell_length_c                   23.853(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.716(3)
_cell_angle_gamma                90.00
_cell_volume                     7206.7(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    26645
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2640
_exptl_absorpt_coefficient_mu    0.855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5479
_exptl_absorpt_correction_T_max  0.8476
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.63
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            35947
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_unetI/netI     0.1362
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         25.50
_reflns_number_total             13300
_reflns_number_gt                8306
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CrystalStructure 3.7.0'

_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 > 2sigma(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)+(0.1536P)²+6.0032P] 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         13300
_refine_ls_number_parameters     792
_refine_ls_number_restraints     344
_refine_ls_R_factor_all          0.1620
_refine_ls_R_factor_gt           0.1114
_refine_ls_wR_factor_ref         0.3152
_refine_ls_wR_factor_gt          0.2725
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.094
_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
Y1 Y 0.24801(2) 0.10649(4) 0.25514(2) 0.0511(2) Uani 1 1 d . E .
Li1 Li 0.1719(5) -0.0460(8) 0.2989(5) 0.069(3) Uani 1 1 d . E .
Li2 Li 0.3398(6) 0.2721(9) 0.2965(6) 0.081(3) Uani 1 1 d D . .
N1 N 0.2551(2) 0.0525(4) 0.1678(2) 0.0646(14) Uani 1 1 d D . .
H1N H 0.2910(16) 0.026(5) 0.174(3) 0.078 Uiso 1 1 d D . .
N2 N 0.1498(2) 0.0374(4) 0.2266(2) 0.0633(14) Uani 1 1 d D . .
H2N H 0.161(3) 0.004(4) 0.199(2) 0.076 Uiso 1 1 d D . .
N3 N 0.2557(2) 0.0094(4) 0.3396(2) 0.0566(13) Uani 1 1 d D . .
H3N H 0.264(3) 0.0705(18) 0.3385(7) 0.068 Uiso 1 1 d D . .
N4 N 0.3552(2) 0.1279(4) 0.2909(3) 0.0642(14) Uani 1 1 d D E .
H4N H 0.3262(8) 0.098(4) 0.303(2) 0.077 Uiso 1 1 d D . .
N5 N 0.2443(3) 0.2739(4) 0.2675(2) 0.0644(14) Uani 1 1 d D E .
H5N H 0.254(3) 0.245(3) 0.2379(10) 0.077 Uiso 1 1 d D . .
O1 O 0.13005(19) -0.1421(3) 0.3289(2) 0.0757(13) Uani 1 1 d D . .
C1 C 0.2206(3) 0.0333(5) 0.1095(3) 0.0610(16) Uani 1 1 d . N .
C2 C 0.2305(3) -0.0512(5) 0.0793(3) 0.0724(19) Uani 1 1 d . . .
C3 C 0.1947(5) -0.0651(7) 0.0227(4) 0.095(3) Uani 1 1 d . N .
H3 H 0.2013 -0.1206 0.0025 0.114 Uiso 1 1 calc R . .
C4 C 0.1499(5) -0.0011(7) -0.0050(4) 0.096(3) Uani 1 1 d . . .
H4 H 0.1260 -0.0129 -0.0432 0.115 Uiso 1 1 calc R N .
C5 C 0.1410(4) 0.0804(6) 0.0244(4) 0.089(2) Uani 1 1 d . N .
H5 H 0.1109 0.1250 0.0057 0.106 Uiso 1 1 calc R . .
C6 C 0.1749(3) 0.0984(5) 0.0803(3) 0.0675(17) Uani 1 1 d . . .
C7 C 0.2781(4) -0.1250(5) 0.1068(4) 0.087(2) Uani 1 1 d DU B .
H7 H 0.2809 -0.1231 0.1490 0.104 Uiso 1 1 calc R A 1
C8 C 0.2472(13) -0.2232(12) 0.085(2) 0.095(8) Uani 0.50 1 d PDU B 1
H8A H 0.2762 -0.2752 0.0983 0.143 Uiso 0.50 1 calc PR B 1
H8B H 0.2342 -0.2231 0.0425 0.143 Uiso 0.50 1 calc PR B 1
H8C H 0.2118 -0.2324 0.0997 0.143 Uiso 0.50 1 calc PR B 1
C9 C 0.3447(8) -0.116(2) 0.1028(15) 0.098(7) Uani 0.50 1 d PDU B 1
H9A H 0.3684 -0.1708 0.1222 0.147 Uiso 0.50 1 calc PR B 1
H9B H 0.3625 -0.0567 0.1215 0.147 Uiso 0.50 1 calc PR B 1
H9C H 0.3449 -0.1153 0.0622 0.147 Uiso 0.50 1 calc PR B 1
C8A C 0.2677(13) -0.2355(11) 0.0979(18) 0.086(7) Uani 0.50 1 d PDU B 2
H8A1 H 0.3049 -0.2697 0.1175 0.129 Uiso 0.50 1 calc PR B 2
H8A2 H 0.2570 -0.2503 0.0566 0.129 Uiso 0.50 1 calc PR B 2
H8A3 H 0.2347 -0.2556 0.1140 0.129 Uiso 0.50 1 calc PR B 2
C9A C 0.3316(10) -0.093(3) 0.0810(17) 0.124(10) Uani 0.50 1 d PDU B 2
H9A1 H 0.3662 -0.1362 0.0951 0.185 Uiso 0.50 1 calc PR B 2
H9A2 H 0.3437 -0.0276 0.0931 0.185 Uiso 0.50 1 calc PR B 2
H9A3 H 0.3179 -0.0962 0.0388 0.185 Uiso 0.50 1 calc PR B 2
C10 C 0.1657(3) 0.1963(5) 0.1070(3) 0.0711(18) Uani 1 1 d . N .
H10 H 0.1914 0.1972 0.1478 0.085 Uiso 1 1 calc R . .
C11 C 0.0986(4) 0.2129(7) 0.1076(4) 0.101(3) Uani 1 1 d . . .
H11A H 0.0727 0.2157 0.0679 0.152 Uiso 1 1 calc R N .
H11B H 0.0955 0.2734 0.1272 0.152 Uiso 1 1 calc R . .
H11C H 0.0853 0.1603 0.1281 0.152 Uiso 1 1 calc R . .
C12 C 0.1869(5) 0.2796(6) 0.0741(4) 0.099(3) Uani 1 1 d . . .
H12A H 0.2311 0.2769 0.0810 0.148 Uiso 1 1 calc R N .
H12B H 0.1756 0.3410 0.0879 0.148 Uiso 1 1 calc R . .
H12C H 0.1675 0.2734 0.0327 0.148 Uiso 1 1 calc R . .
C13 C 0.0855(3) 0.0336(5) 0.2178(3) 0.0613(16) Uani 1 1 d . E .
C14 C 0.0472(3) -0.0214(5) 0.1720(3) 0.0675(18) Uani 1 1 d . . .
C15 C -0.0153(3) -0.0261(6) 0.1663(4) 0.083(2) Uani 1 1 d . N .
H15 H -0.0404 -0.0635 0.1362 0.099 Uiso 1 1 calc R . .
C16 C -0.0414(4) 0.0229(7) 0.2039(5) 0.098(3) Uani 1 1 d . . .
H16 H -0.0838 0.0194 0.1994 0.118 Uiso 1 1 calc R N .
C17 C -0.0048(4) 0.0770(7) 0.2481(4) 0.090(2) Uani 1 1 d . N .
H17 H -0.0228 0.1098 0.2738 0.108 Uiso 1 1 calc R . .
C18 C 0.0589(3) 0.0848(5) 0.2561(3) 0.0692(18) Uani 1 1 d . . .
C19 C 0.0739(4) -0.0795(6) 0.1305(3) 0.083(2) Uani 1 1 d . N .
H19 H 0.1091 -0.0422 0.1249 0.100 Uiso 1 1 calc R . .
C20 C 0.0988(4) -0.1760(7) 0.1568(4) 0.106(3) Uani 1 1 d . . .
H20A H 0.1231 -0.1664 0.1967 0.158 Uiso 1 1 calc R N .
H20B H 0.1243 -0.2040 0.1343 0.158 Uiso 1 1 calc R . .
H20C H 0.0651 -0.2193 0.1562 0.158 Uiso 1 1 calc R . .
C21 C 0.0304(5) -0.0959(8) 0.0702(4) 0.112(3) Uani 1 1 d . . .
H21A H 0.0526 -0.1252 0.0451 0.168 Uiso 1 1 calc R N .
H21B H 0.0135 -0.0345 0.0539 0.168 Uiso 1 1 calc R . .
H21C H -0.0026 -0.1384 0.0734 0.168 Uiso 1 1 calc R . .
C22 C 0.0956(3) 0.1478(5) 0.3043(3) 0.076(2) Uani 1 1 d D D .
H22 H 0.1389 0.1346 0.3061 0.091 Uiso 1 1 calc R C 1
C23 C 0.0867(17) 0.2562(11) 0.2916(13) 0.095(3) Uani 0.50 1 d PD D 1
H23A H 0.1126 0.2926 0.3237 0.143 Uiso 0.50 1 calc PR D 1
H23B H 0.0442 0.2733 0.2870 0.143 Uiso 0.50 1 calc PR D 1
H23C H 0.0977 0.2714 0.2560 0.143 Uiso 0.50 1 calc PR D 1
C24 C 0.0878(10) 0.1151(14) 0.3640(7) 0.095(3) Uani 0.50 1 d PD D 1
H24A H 0.1129 0.1554 0.3945 0.143 Uiso 0.50 1 calc PR D 1
H24B H 0.1006 0.0482 0.3709 0.143 Uiso 0.50 1 calc PR D 1
H24C H 0.0452 0.1211 0.3639 0.143 Uiso 0.50 1 calc PR D 1
C23A C 0.0935(18) 0.2510(12) 0.2786(13) 0.095(3) Uani 0.50 1 d PD D 2
H23D H 0.1180 0.2942 0.3078 0.143 Uiso 0.50 1 calc PR D 2
H23E H 0.0514 0.2737 0.2670 0.143 Uiso 0.50 1 calc PR D 2
H23F H 0.1097 0.2499 0.2450 0.143 Uiso 0.50 1 calc PR D 2
C24A C 0.0711(10) 0.1528(15) 0.3593(7) 0.095(3) Uani 0.50 1 d PD D 2
H24D H 0.0979 0.1935 0.3884 0.143 Uiso 0.50 1 calc PR D 2
H24E H 0.0701 0.0883 0.3749 0.143 Uiso 0.50 1 calc PR D 2
H24F H 0.0301 0.1797 0.3487 0.143 Uiso 0.50 1 calc PR D 2
C25 C 0.2900(4) -0.0630(7) 0.3736(4) 0.0953(11) Uani 1 1 d . N .
C26 C 0.3028(4) -0.0632(7) 0.4359(4) 0.0953(11) Uani 1 1 d . . .
C27 C 0.3329(4) -0.1403(6) 0.4678(4) 0.0953(11) Uani 1 1 d . N .
H27 H 0.3404 -0.1406 0.5085 0.114 Uiso 1 1 calc R . .
C28 C 0.3523(4) -0.2173(6) 0.4401(4) 0.0953(11) Uani 1 1 d . . .
H28 H 0.3720 -0.2704 0.4619 0.114 Uiso 1 1 calc R N .
C29 C 0.3425(4) -0.2158(6) 0.3803(4) 0.0953(11) Uani 1 1 d . N .
H29 H 0.3559 -0.2684 0.3621 0.114 Uiso 1 1 calc R . .
C30 C 0.3136(4) -0.1396(7) 0.3465(4) 0.0953(11) Uani 1 1 d . . .
C31 C 0.2797(3) 0.0148(6) 0.4681(3) 0.0742(19) Uani 1 1 d . N .
H31 H 0.2759 0.0736 0.4438 0.089 Uiso 1 1 calc RD . .
C32 C 0.2163(4) -0.0067(7) 0.4736(4) 0.101(3) Uani 1 1 d . . .
H32A H 0.1886 -0.0165 0.4351 0.152 Uiso 1 1 calc R N .
H32B H 0.2021 0.0472 0.4924 0.152 Uiso 1 1 calc R . .
H32C H 0.2175 -0.0646 0.4968 0.152 Uiso 1 1 calc R . .
C33 C 0.3229(5) 0.0406(9) 0.5269(4) 0.131(4) Uani 1 1 d . . .
H33A H 0.3184 -0.0061 0.5558 0.197 Uiso 1 1 calc R N .
H33B H 0.3131 0.1046 0.5382 0.197 Uiso 1 1 calc R . .
H33C H 0.3648 0.0397 0.5241 0.197 Uiso 1 1 calc R . .
C34 C 0.3044(3) -0.1457(5) 0.2826(3) 0.0714(19) Uani 1 1 d . N .
H34 H 0.2824 -0.0865 0.2653 0.086 Uiso 1 1 calc R . .
C35 C 0.2640(5) -0.2323(8) 0.2556(5) 0.123(4) Uani 1 1 d . . .
H35A H 0.2467 -0.2211 0.2142 0.184 Uiso 1 1 calc R N .
H35B H 0.2312 -0.2396 0.2742 0.184 Uiso 1 1 calc R . .
H35C H 0.2887 -0.2905 0.2613 0.184 Uiso 1 1 calc R . .
C36 C 0.3649(4) -0.1472(8) 0.2668(4) 0.106(3) Uani 1 1 d . . .
H36A H 0.3873 -0.0880 0.2802 0.159 Uiso 1 1 calc R N .
H36B H 0.3572 -0.1523 0.2249 0.159 Uiso 1 1 calc R . .
H36C H 0.3890 -0.2022 0.2853 0.159 Uiso 1 1 calc R . .
C37 C 0.0650(4) -0.1447(11) 0.3212(7) 0.086(2) Uani 0.50 1 d PD E 1
H37A H 0.0442 -0.1694 0.2824 0.103 Uiso 0.50 1 calc PR E 1
H37B H 0.0496 -0.0796 0.3251 0.103 Uiso 0.50 1 calc PR E 1
C38 C 0.0531(5) -0.2115(18) 0.3683(9) 0.086(2) Uani 0.50 1 d PD E 1
H38A H 0.0191 -0.2557 0.3517 0.103 Uiso 0.50 1 calc PR E 1
H38B H 0.0433 -0.1738 0.3994 0.103 Uiso 0.50 1 calc PR E 1
C39 C 0.1140(7) -0.2682(11) 0.3919(7) 0.086(2) Uani 0.50 1 d PD E 1
H39A H 0.1313 -0.2567 0.4336 0.103 Uiso 0.50 1 calc PR E 1
H39B H 0.1074 -0.3378 0.3853 0.103 Uiso 0.50 1 calc PR E 1
C40 C 0.1565(5) -0.2281(10) 0.3567(7) 0.086(2) Uani 0.50 1 d PD E 1
H40A H 0.1972 -0.2146 0.3827 0.103 Uiso 0.50 1 calc PR E 1
H40B H 0.1609 -0.2755 0.3275 0.103 Uiso 0.50 1 calc PR E 1
C37A C 0.0681(4) -0.1752(12) 0.3037(5) 0.086(2) Uani 0.50 1 d PD E 2
H37C H 0.0673 -0.2266 0.2753 0.103 Uiso 0.50 1 calc PR E 2
H37D H 0.0421 -0.1219 0.2841 0.103 Uiso 0.50 1 calc PR E 2
C38A C 0.0456(5) -0.214(2) 0.3553(8) 0.086(2) Uani 0.50 1 d PD E 2
H38C H 0.0194 -0.2705 0.3437 0.103 Uiso 0.50 1 calc PR E 2
H38D H 0.0228 -0.1639 0.3698 0.103 Uiso 0.50 1 calc PR E 2
C39A C 0.1059(6) -0.2405(12) 0.4021(6) 0.086(2) Uani 0.50 1 d PD E 2
H39C H 0.1087 -0.2061 0.4387 0.103 Uiso 0.50 1 calc PR E 2
H39D H 0.1079 -0.3102 0.4098 0.103 Uiso 0.50 1 calc PR E 2
C40A C 0.1572(5) -0.2087(12) 0.3754(6) 0.086(2) Uani 0.50 1 d PD E 2
H40C H 0.1902 -0.1770 0.4049 0.103 Uiso 0.50 1 calc PR E 2
H40D H 0.1743 -0.2647 0.3602 0.103 Uiso 0.50 1 calc PR E 2
C41 C 0.4144(4) 0.1311(7) 0.2848(5) 0.1025(12) Uani 1 1 d . E .
C42 C 0.4264(4) 0.1811(7) 0.2369(4) 0.1025(12) Uani 1 1 d . . .
C43 C 0.4885(4) 0.1917(7) 0.2370(4) 0.1025(12) Uani 1 1 d . N .
H43 H 0.4973 0.2235 0.2053 0.123 Uiso 1 1 calc R . .
C44 C 0.5358(4) 0.1587(7) 0.2801(4) 0.1025(12) Uani 1 1 d . . .
H44 H 0.5765 0.1711 0.2798 0.123 Uiso 1 1 calc R N .
C45 C 0.5232(4) 0.1066(7) 0.3245(5) 0.1025(12) Uani 1 1 d . N .
H45 H 0.5562 0.0805 0.3533 0.123 Uiso 1 1 calc R . .
C46 C 0.4651(4) 0.0908(7) 0.3289(5) 0.1025(12) Uani 1 1 d . . .
C47 C 0.3772(4) 0.2214(6) 0.1878(4) 0.094(3) Uani 1 1 d D G .
H47 H 0.3376 0.2089 0.1966 0.113 Uiso 1 1 calc R F 1
C48 C 0.381(3) 0.3302(11) 0.179(3) 0.118(4) Uani 0.50 1 d PD G 1
H48A H 0.3770 0.3641 0.2129 0.178 Uiso 0.50 1 calc PR G 1
H48B H 0.3488 0.3499 0.1450 0.178 Uiso 0.50 1 calc PR G 1
H48C H 0.4207 0.3456 0.1723 0.178 Uiso 0.50 1 calc PR G 1
C49 C 0.377(2) 0.1650(16) 0.1331(10) 0.118(4) Uani 0.50 1 d PD G 1
H49A H 0.3727 0.0965 0.1401 0.178 Uiso 0.50 1 calc PR G 1
H49B H 0.4144 0.1766 0.1226 0.178 Uiso 0.50 1 calc PR G 1
H49C H 0.3421 0.1858 0.1015 0.178 Uiso 0.50 1 calc PR G 1
C48A C 0.373(3) 0.3320(10) 0.185(3) 0.118(4) Uani 0.50 1 d PD G 2
H48D H 0.3723 0.3571 0.2227 0.178 Uiso 0.50 1 calc PR G 2
H48E H 0.3360 0.3511 0.1559 0.178 Uiso 0.50 1 calc PR G 2
H48F H 0.4085 0.3577 0.1745 0.178 Uiso 0.50 1 calc PR G 2
C49A C 0.382(2) 0.1907(16) 0.1276(10) 0.118(4) Uani 0.50 1 d PD G 2
H49D H 0.3837 0.1208 0.1258 0.178 Uiso 0.50 1 calc PR G 2
H49E H 0.4186 0.2182 0.1207 0.178 Uiso 0.50 1 calc PR G 2
H49F H 0.3462 0.2137 0.0981 0.178 Uiso 0.50 1 calc PR G 2
C50 C 0.4547(4) 0.0323(6) 0.3789(4) 0.095(3) Uani 1 1 d D I .
H50 H 0.4125 0.0069 0.3641 0.114 Uiso 1 1 calc RD H 1
C51 C 0.4514(10) 0.101(2) 0.4280(10) 0.114(4) Uani 0.50 1 d PD I 1
H51A H 0.4444 0.0639 0.4602 0.171 Uiso 0.50 1 calc PR I 1
H51B H 0.4179 0.1460 0.4139 0.171 Uiso 0.50 1 calc PR I 1
H51C H 0.4896 0.1361 0.4410 0.171 Uiso 0.50 1 calc PR I 1
C52 C 0.493(2) -0.056(3) 0.4022(13) 0.114(4) Uani 0.50 1 d PD I 1
H52A H 0.4800 -0.0840 0.4339 0.171 Uiso 0.50 1 calc PR I 1
H52B H 0.5361 -0.0372 0.4162 0.171 Uiso 0.50 1 calc PR I 1
H52C H 0.4889 -0.1033 0.3713 0.171 Uiso 0.50 1 calc PR I 1
C51A C 0.4752(9) 0.095(2) 0.4340(10) 0.114(4) Uani 0.50 1 d PD I 2
H51D H 0.4687 0.0603 0.4670 0.171 Uiso 0.50 1 calc PR I 2
H51E H 0.4515 0.1546 0.4284 0.171 Uiso 0.50 1 calc PR I 2
H51F H 0.5183 0.1107 0.4413 0.171 Uiso 0.50 1 calc PR I 2
C52A C 0.494(2) -0.059(3) 0.3868(13) 0.114(4) Uani 0.50 1 d PD I 2
H52D H 0.4883 -0.0963 0.4191 0.171 Uiso 0.50 1 calc PR I 2
H52E H 0.5372 -0.0402 0.3950 0.171 Uiso 0.50 1 calc PR I 2
H52F H 0.4831 -0.0969 0.3515 0.171 Uiso 0.50 1 calc PR I 2
C53 C 0.2353(3) 0.3605(4) 0.2964(3) 0.0664(18) Uani 1 1 d . E .
C54 C 0.2135(4) 0.4458(5) 0.2637(3) 0.075(2) Uani 1 1 d . . .
C55 C 0.2118(4) 0.5327(5) 0.2938(4) 0.090(3) Uani 1 1 d . N .
H55 H 0.1992 0.5895 0.2723 0.108 Uiso 1 1 calc R . .
C56 C 0.2278(4) 0.5372(6) 0.3532(5) 0.095(3) Uani 1 1 d . . .
H56 H 0.2267 0.5962 0.3724 0.114 Uiso 1 1 calc R N .
C57 C 0.2455(4) 0.4536(5) 0.3844(4) 0.077(2) Uani 1 1 d . N .
H57 H 0.2550 0.4562 0.4252 0.093 Uiso 1 1 calc R . .
C58 C 0.2498(3) 0.3657(5) 0.3579(3) 0.0636(17) Uani 1 1 d . . .
C59 C 0.1920(4) 0.4487(5) 0.1980(3) 0.084(2) Uani 1 1 d D K .
H59 H 0.1989 0.3831 0.1845 0.101 Uiso 1 1 calc RD J 1
C60 C 0.1222(7) 0.4656(16) 0.1780(11) 0.100(3) Uani 0.50 1 d PD K 1
H60A H 0.1086 0.4665 0.1358 0.150 Uiso 0.50 1 calc PR K 1
H60B H 0.1126 0.5270 0.1931 0.150 Uiso 0.50 1 calc PR K 1
H60C H 0.1015 0.4139 0.1926 0.150 Uiso 0.50 1 calc PR K 1
C61 C 0.2235(9) 0.5191(15) 0.1650(10) 0.100(3) Uani 0.50 1 d PD K 1
H61A H 0.2056 0.5118 0.1234 0.150 Uiso 0.50 1 calc PR K 1
H61B H 0.2669 0.5048 0.1745 0.150 Uiso 0.50 1 calc PR K 1
H61C H 0.2176 0.5849 0.1764 0.150 Uiso 0.50 1 calc PR K 1
C60A C 0.1309(7) 0.4989(15) 0.1722(11) 0.100(3) Uani 0.50 1 d PD K 2
H60D H 0.1210 0.4967 0.1300 0.150 Uiso 0.50 1 calc PR K 2
H60E H 0.1336 0.5656 0.1850 0.150 Uiso 0.50 1 calc PR K 2
H60F H 0.0991 0.4662 0.1852 0.150 Uiso 0.50 1 calc PR K 2
C61A C 0.2448(8) 0.4962(16) 0.1787(10) 0.100(3) Uani 0.50 1 d PD K 2
H61D H 0.2343 0.4991 0.1365 0.150 Uiso 0.50 1 calc PR K 2
H61E H 0.2818 0.4583 0.1930 0.150 Uiso 0.50 1 calc PR K 2
H61F H 0.2516 0.5611 0.1945 0.150 Uiso 0.50 1 calc PR K 2
C62 C 0.2659(3) 0.2782(6) 0.3956(3) 0.077(2) Uani 1 1 d D M .
H62 H 0.2645 0.2187 0.3723 0.092 Uiso 1 1 calc R L 1
C63 C 0.2208(13) 0.274(3) 0.4330(13) 0.106(3) Uani 0.50 1 d PD M 1
H63A H 0.2296 0.2176 0.4582 0.159 Uiso 0.50 1 calc PR M 1
H63B H 0.1793 0.2693 0.4080 0.159 Uiso 0.50 1 calc PR M 1
H63C H 0.2248 0.3318 0.4566 0.159 Uiso 0.50 1 calc PR M 1
C64 C 0.3277(7) 0.2898(18) 0.4413(8) 0.106(3) Uani 0.50 1 d PD M 1
H64A H 0.3368 0.2316 0.4647 0.159 Uiso 0.50 1 calc PR M 1
H64B H 0.3259 0.3445 0.4662 0.159 Uiso 0.50 1 calc PR M 1
H64C H 0.3596 0.3006 0.4219 0.159 Uiso 0.50 1 calc PR M 1
C63A C 0.2341(14) 0.266(3) 0.4436(13) 0.106(3) Uani 0.50 1 d PD M 2
H63D H 0.1901 0.2677 0.4269 0.159 Uiso 0.50 1 calc PR M 2
H63E H 0.2464 0.3174 0.4719 0.159 Uiso 0.50 1 calc PR M 2
H63F H 0.2455 0.2039 0.4627 0.159 Uiso 0.50 1 calc PR M 2
C64A C 0.3341(6) 0.2653(18) 0.4220(8) 0.106(3) Uani 0.50 1 d PD M 2
H64D H 0.3414 0.2072 0.4456 0.159 Uiso 0.50 1 calc PR M 2
H64E H 0.3503 0.3208 0.4461 0.159 Uiso 0.50 1 calc PR M 2
H64F H 0.3543 0.2597 0.3911 0.159 Uiso 0.50 1 calc PR M 2
O2 O 0.3992(10) 0.3767(14) 0.3224(11) 0.100(5) Uani 0.50 1 d PDU N 1
C65 C 0.4636(12) 0.3627(14) 0.3447(15) 0.141(7) Uani 0.50 1 d PDU N 1
H65A H 0.4828 0.3596 0.3126 0.169 Uiso 0.50 1 calc PR N 1
H65B H 0.4718 0.3018 0.3664 0.169 Uiso 0.50 1 calc PR N 1
C66 C 0.4904(9) 0.4481(18) 0.3853(15) 0.203(9) Uani 0.50 1 d PDU N 1
H66A H 0.5270 0.4740 0.3763 0.243 Uiso 0.50 1 calc PR N 1
H66B H 0.5012 0.4280 0.4262 0.243 Uiso 0.50 1 calc PR N 1
C67 C 0.4382(11) 0.5242(13) 0.3726(14) 0.170(8) Uani 0.50 1 d PDU N 1
H67A H 0.4249 0.5374 0.4077 0.204 Uiso 0.50 1 calc PR N 1
H67B H 0.4516 0.5848 0.3588 0.204 Uiso 0.50 1 calc PR N 1
C68 C 0.3859(8) 0.4775(17) 0.3249(11) 0.116(6) Uani 0.50 1 d PDU N 1
H68A H 0.3467 0.4862 0.3342 0.139 Uiso 0.50 1 calc PR N 1
H68B H 0.3831 0.5080 0.2872 0.139 Uiso 0.50 1 calc PR N 1
O2A O 0.3964(9) 0.3695(13) 0.3351(10) 0.088(5) Uani 0.50 1 d PDU N 2
C65A C 0.4622(10) 0.3670(9) 0.3477(12) 0.114(6) Uani 0.50 1 d PDU N 2
H65C H 0.4753 0.3111 0.3288 0.136 Uiso 0.50 1 calc PR N 2
H65D H 0.4809 0.3626 0.3898 0.136 Uiso 0.50 1 calc PR N 2
C66A C 0.4812(6) 0.4626(9) 0.3233(8) 0.092(4) Uani 0.50 1 d PDU N 2
H66C H 0.4870 0.4528 0.2844 0.110 Uiso 0.50 1 calc PR N 2
H66D H 0.5192 0.4883 0.3491 0.110 Uiso 0.50 1 calc PR N 2
C67A C 0.4264(7) 0.5314(10) 0.3207(10) 0.102(5) Uani 0.50 1 d PDU N 2
H67C H 0.4393 0.5866 0.3468 0.123 Uiso 0.50 1 calc PR N 2
H67D H 0.4090 0.5554 0.2810 0.123 Uiso 0.50 1 calc PR N 2
C68A C 0.3795(7) 0.4688(16) 0.3405(12) 0.099(5) Uani 0.50 1 d PDU N 2
H68C H 0.3806 0.4835 0.3809 0.119 Uiso 0.50 1 calc PR N 2
H68D H 0.3380 0.4811 0.3158 0.119 Uiso 0.50 1 calc PR N 2
C69 C 0.502(3) 0.0778(19) 0.022(2) 0.221(12) Uani 0.50 1 d PGDU O -1
C70 C 0.550(3) 0.0482(16) 0.0008(17) 0.187(10) Uani 0.50 1 d PGU O -1
H70 H 0.5804 0.0929 -0.0025 0.224 Uiso 0.50 1 calc PR O -1
C71 C 0.554(3) -0.0475(18) -0.0155(15) 0.188(10) Uani 0.50 1 d PGU O -1
H71 H 0.5872 -0.0675 -0.0298 0.225 Uiso 0.50 1 calc PR O -1
C72 C 0.510(3) -0.1136(17) -0.0106(18) 0.214(13) Uani 0.50 1 d PGU O -1
H72 H 0.5126 -0.1783 -0.0216 0.257 Uiso 0.50 1 calc PR O -1
C73 C 0.461(3) -0.084(3) 0.011(2) 0.262(16) Uani 0.50 1 d PGU O -1
H73 H 0.4313 -0.1287 0.0138 0.314 Uiso 0.50 1 calc PR O -1
C74 C 0.457(3) 0.012(3) 0.027(2) 0.265(15) Uani 0.50 1 d PGU O -1
H74 H 0.4246 0.0317 0.0411 0.318 Uiso 0.50 1 calc PR O -1
C75 C 0.487(2) 0.184(2) 0.030(2) 0.276(19) Uani 0.50 1 d PDU O -1
H75A H 0.5201 0.2120 0.0611 0.414 Uiso 0.50 1 calc PR O -1
H75B H 0.4491 0.1886 0.0411 0.414 Uiso 0.50 1 calc PR O -1
H75C H 0.4838 0.2193 -0.0055 0.414 Uiso 0.50 1 calc PR O -1
C76 C 0.0160(10) -0.0464(12) 0.5096(10) 0.150(4) Uani 0.50 1 d PGD P -1
C77 C 0.0503(8) 0.0306(15) 0.4980(9) 0.150(4) Uani 0.50 1 d PG P -1
H77 H 0.0923 0.0227 0.5018 0.180 Uiso 0.50 1 calc PR P -1
C78 C 0.0223(10) 0.1192(12) 0.4808(7) 0.150(4) Uani 0.50 1 d PG P -1
H78 H 0.0455 0.1713 0.4730 0.180 Uiso 0.50 1 calc PR P -1
C79 C -0.0399(10) 0.1307(11) 0.4753(8) 0.150(4) Uani 0.50 1 d PG P -1
H79 H -0.0588 0.1907 0.4637 0.180 Uiso 0.50 1 calc PR P -1
C80 C -0.0741(8) 0.0537(15) 0.4869(8) 0.150(4) Uani 0.50 1 d PG P -1
H80 H -0.1162 0.0616 0.4831 0.180 Uiso 0.50 1 calc PR P -1
C81 C -0.0462(10) -0.0349(12) 0.5040(9) 0.150(4) Uani 0.50 1 d PG P -1
H81 H -0.0694 -0.0869 0.5118 0.180 Uiso 0.50 1 calc PR P -1
C82 C 0.0660(12) -0.1206(18) 0.5230(12) 0.150(4) Uani 0.50 1 d PD P -1
H82A H 0.0845 -0.1243 0.4909 0.225 Uiso 0.50 1 calc PR P -1
H82B H 0.0489 -0.1830 0.5285 0.225 Uiso 0.50 1 calc PR P -1
H82C H 0.0968 -0.1024 0.5582 0.225 Uiso 0.50 1 calc PR P -1


_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
Y1 N1 2.260(6) . ?
Y1 N5 2.340(5) . ?
Y1 N2 2.349(5) . ?
Y1 N4 2.367(5) . ?
Y1 N3 2.388(5) . ?
Y1 Li2 3.073(12) . ?
Y1 Li1 3.082(11) . ?
Y1 H2N 2.51(6) . ?
Y1 H3N 1.988(15) . ?
Y1 H4N 1.83(2) . ?
Y1 H5N 1.97(4) . ?
Li1 O1 1.884(11) . ?
Li1 N2 2.023(13) . ?
Li1 N3 2.035(13) . ?
Li1 C13 2.597(13) . ?
Li2 O2A 1.916(16) . ?
Li2 O2 1.959(16) . ?
Li2 N4 2.037(13) . ?
Li2 N5 2.087(15) . ?
Li2 C41 2.648(16) . ?
Li2 C53 2.666(15) . ?
Li2 H5N 2.09(6) . ?
N1 C1 1.424(8) . ?
N1 H1N 0.87(2) . ?
N2 C13 1.416(8) . ?
N2 H2N 0.90(2) . ?
N3 C25 1.387(9) . ?
N3 H3N 0.87(2) . ?
N4 C41 1.390(9) . ?
N4 H4N 0.89(2) . ?
N5 C53 1.425(8) . ?
N5 H5N 0.89(2) . ?
O1 C40 1.414(8) . ?
O1 C37 1.436(8) . ?
O1 C37A 1.444(8) . ?
O1 C40A 1.445(8) . ?
C1 C6 1.406(9) . ?
C1 C2 1.423(9) . ?
C2 C3 1.388(11) . ?
C2 C7 1.502(11) . ?
C3 C4 1.375(12) . ?
C3 H3 0.9400 . ?
C4 C5 1.371(12) . ?
C4 H4 0.9400 . ?
C5 C6 1.370(10) . ?
C5 H5 0.9400 . ?
C6 C10 1.535(10) . ?
C7 C9 1.542(14) . ?
C7 C8A 1.554(14) . ?
C7 C8 1.555(14) . ?
C7 C9A 1.563(15) . ?
C7 H7 0.9900 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C8A H8A1 0.9700 . ?
C8A H8A2 0.9700 . ?
C8A H8A3 0.9700 . ?
C9A H9A1 0.9700 . ?
C9A H9A2 0.9700 . ?
C9A H9A3 0.9700 . ?
C10 C11 1.544(10) . ?
C10 C12 1.544(10) . ?
C10 H10 0.9900 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C13 C18 1.414(10) . ?
C13 C14 1.419(9) . ?
C14 C15 1.389(10) . ?
C14 C19 1.522(11) . ?
C15 C16 1.380(12) . ?
C15 H15 0.9400 . ?
C16 C17 1.372(13) . ?
C16 H16 0.9400 . ?
C17 C18 1.410(10) . ?
C17 H17 0.9400 . ?
C18 C22 1.502(11) . ?
C19 C20 1.519(12) . ?
C19 C21 1.523(10) . ?
C19 H19 0.9900 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C22 C23 1.534(14) . ?
C22 C24 1.548(13) . ?
C22 C23A 1.551(14) . ?
C22 C24A 1.557(13) . ?
C22 H22 0.9900 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C23A H23D 0.9700 . ?
C23A H23E 0.9700 . ?
C23A H23F 0.9700 . ?
C24A H24D 0.9700 . ?
C24A H24E 0.9700 . ?
C24A H24F 0.9700 . ?
C25 C30 1.421(12) . ?
C25 C26 1.434(12) . ?
C26 C27 1.380(11) . ?
C26 C31 1.499(11) . ?
C27 C28 1.385(12) . ?
C27 H27 0.9400 . ?
C28 C29 1.383(11) . ?
C28 H28 0.9400 . ?
C29 C30 1.381(10) . ?
C29 H29 0.9400 . ?
C30 C34 1.483(11) . ?
C31 C32 1.507(10) . ?
C31 C33 1.520(11) . ?
C31 H31 0.9900 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H33C 0.9700 . ?
C34 C36 1.518(10) . ?
C34 C35 1.539(11) . ?
C34 H34 0.9900 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 H36C 0.9700 . ?
C37 C38 1.535(8) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C38 C39 1.555(9) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C39 C40 1.544(8) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C37A C38A 1.549(9) . ?
C37A H37C 0.9800 . ?
C37A H37D 0.9800 . ?
C38A C39A 1.558(8) . ?
C38A H38C 0.9800 . ?
C38A H38D 0.9800 . ?
C39A C40A 1.535(8) . ?
C39A H39C 0.9800 . ?
C39A H39D 0.9800 . ?
C40A H40C 0.9800 . ?
C40A H40D 0.9800 . ?
C41 C42 1.423(13) . ?
C41 C46 1.443(13) . ?
C42 C43 1.417(10) . ?
C42 C47 1.491(12) . ?
C43 C44 1.348(12) . ?
C43 H43 0.9400 . ?
C44 C45 1.375(12) . ?
C44 H44 0.9400 . ?
C45 C46 1.368(11) . ?
C45 H45 0.9400 . ?
C46 C50 1.512(12) . ?
C47 C49 1.517(14) . ?
C47 C49A 1.527(14) . ?
C47 C48 1.528(15) . ?
C47 C48A 1.534(14) . ?
C47 H47 0.9900 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 H48C 0.9700 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 H49C 0.9700 . ?
C48A H48D 0.9700 . ?
C48A H48E 0.9700 . ?
C48A H48F 0.9700 . ?
C49A H49D 0.9700 . ?
C49A H49E 0.9700 . ?
C49A H49F 0.9700 . ?
C50 C52 1.520(14) . ?
C50 C51 1.523(15) . ?
C50 C52A 1.529(15) . ?
C50 C51A 1.540(15) . ?
C50 H50 0.9900 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 H51C 0.9700 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 H52C 0.9700 . ?
C51A H51D 0.9700 . ?
C51A H51E 0.9700 . ?
C51A H51F 0.9700 . ?
C52A H52D 0.9700 . ?
C52A H52E 0.9700 . ?
C52A H52F 0.9700 . ?
C53 C58 1.417(10) . ?
C53 C54 1.426(10) . ?
C54 C55 1.406(10) . ?
C54 C59 1.512(11) . ?
C55 C56 1.365(12) . ?
C55 H55 0.9400 . ?
C56 C57 1.375(11) . ?
C56 H56 0.9400 . ?
C57 C58 1.385(9) . ?
C57 H57 0.9400 . ?
C58 C62 1.493(10) . ?
C59 C60A 1.523(14) . ?
C59 C61A 1.541(14) . ?
C59 C60 1.542(14) . ?
C59 C61 1.543(13) . ?
C59 H59 0.9900 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 H60C 0.9700 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 H61C 0.9700 . ?
C60A H60D 0.9700 . ?
C60A H60E 0.9700 . ?
C60A H60F 0.9700 . ?
C61A H61D 0.9700 . ?
C61A H61E 0.9700 . ?
C61A H61F 0.9700 . ?
C62 C64A 1.514(14) . ?
C62 C63A 1.519(14) . ?
C62 C63 1.530(14) . ?
C62 C64 1.534(14) . ?
C62 H62 0.9900 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 H63C 0.9700 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 H64C 0.9700 . ?
C63A H63D 0.9700 . ?
C63A H63E 0.9700 . ?
C63A H63F 0.9700 . ?
C64A H64D 0.9700 . ?
C64A H64E 0.9700 . ?
C64A H64F 0.9700 . ?
O2 C65 1.427(9) . ?
O2 C68 1.432(9) . ?
C65 C66 1.544(9) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C66 C67 1.553(9) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C67 C68 1.545(9) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
O2A C65A 1.441(9) . ?
O2A C68A 1.442(9) . ?
C65A C66A 1.553(9) . ?
C65A H65C 0.9800 . ?
C65A H65D 0.9800 . ?
C66A C67A 1.554(9) . ?
C66A H66C 0.9800 . ?
C66A H66D 0.9800 . ?
C67A C68A 1.542(9) . ?
C67A H67C 0.9800 . ?
C67A H67D 0.9800 . ?
C68A H68C 0.9800 . ?
C68A H68D 0.9800 . ?
C69 C70 1.3900 . ?
C69 C74 1.3900 . ?
C69 C75 1.534(19) . ?
C70 C71 1.3900 . ?
C70 H70 0.9400 . ?
C71 C72 1.3900 . ?
C71 H71 0.9400 . ?
C72 C73 1.3900 . ?
C72 H72 0.9400 . ?
C73 C74 1.3900 . ?
C73 H73 0.9400 . ?
C74 H74 0.9400 . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C75 H75C 0.9700 . ?
C76 C77 1.3900 . ?
C76 C81 1.3900 . ?
C76 C82 1.497(17) . ?
C77 C78 1.3900 . ?
C77 H77 0.9400 . ?
C78 C79 1.3900 . ?
C78 H78 0.9400 . ?
C79 C80 1.3900 . ?
C79 H79 0.9400 . ?
C80 C81 1.3900 . ?
C80 H80 0.9400 . ?
C81 H81 0.9400 . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C82 H82C 0.9700 . ?

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 Y1 N5 117.2(2) . . ?
N1 Y1 N2 84.06(19) . . ?
N5 Y1 N2 112.1(2) . . ?
N1 Y1 N4 92.9(2) . . ?
N5 Y1 N4 84.2(2) . . ?
N2 Y1 N4 163.0(2) . . ?
N1 Y1 N3 125.76(19) . . ?
N5 Y1 N3 116.62(19) . . ?
N2 Y1 N3 82.10(19) . . ?
N4 Y1 N3 86.16(18) . . ?
N1 Y1 Li2 109.4(3) . . ?
N5 Y1 Li2 42.7(3) . . ?
N2 Y1 Li2 154.6(3) . . ?
N4 Y1 Li2 41.5(3) . . ?
N3 Y1 Li2 105.1(3) . . ?
N1 Y1 Li1 105.8(3) . . ?
N5 Y1 Li1 126.4(3) . . ?
N2 Y1 Li1 41.0(3) . . ?
N4 Y1 Li1 125.3(3) . . ?
N3 Y1 Li1 41.3(3) . . ?
Li2 Y1 Li1 142.6(4) . . ?
N1 Y1 H2N 63.9(8) . . ?
N5 Y1 H2N 125.3(14) . . ?
N2 Y1 H2N 21.1(7) . . ?
N4 Y1 H2N 147.9(10) . . ?
N3 Y1 H2N 90.1(15) . . ?
Li2 Y1 H2N 163.9(16) . . ?
Li1 Y1 H2N 50.4(14) . . ?
N1 Y1 H3N 143.4(12) . . ?
N5 Y1 H3N 97.2(8) . . ?
N2 Y1 H3N 94.9(16) . . ?
N4 Y1 H3N 77.5(18) . . ?
N3 Y1 H3N 20.3(6) . . ?
Li2 Y1 H3N 86.8(11) . . ?
Li1 Y1 H3N 56.8(13) . . ?
H2N Y1 H3N 107.2(18) . . ?
N1 Y1 H4N 104.5(19) . . ?
N5 Y1 H4N 92.9(18) . . ?
N2 Y1 H4N 146.6(8) . . ?
N4 Y1 H4N 19.6(7) . . ?
N3 Y1 H4N 66.5(7) . . ?
Li2 Y1 H4N 52.7(14) . . ?
Li1 Y1 H4N 106.3(7) . . ?
H2N Y1 H4N 142(2) . . ?
H3N Y1 H4N 59(2) . . ?
N1 Y1 H5N 95.9(6) . . ?
N5 Y1 H5N 21.8(6) . . ?
N2 Y1 H5N 116.8(16) . . ?
N4 Y1 H5N 80.2(16) . . ?
N3 Y1 H5N 136.8(8) . . ?
Li2 Y1 H5N 42.4(15) . . ?
Li1 Y1 H5N 144.5(13) . . ?
H2N Y1 H5N 122(2) . . ?
H3N Y1 H5N 116.7(10) . . ?
H4N Y1 H5N 95(2) . . ?
O1 Li1 N2 133.8(7) . . ?
O1 Li1 N3 125.9(6) . . ?
N2 Li1 N3 100.1(5) . . ?
O1 Li1 C13 103.1(5) . . ?
N2 Li1 C13 32.8(3) . . ?
N3 Li1 C13 127.9(5) . . ?
O1 Li1 Y1 176.4(6) . . ?
N2 Li1 Y1 49.7(3) . . ?
N3 Li1 Y1 50.7(3) . . ?
C13 Li1 Y1 80.5(3) . . ?
O2A Li2 O2 10.0(13) . . ?
O2A Li2 N4 128.0(11) . . ?
O2 Li2 N4 128.9(11) . . ?
O2A Li2 N5 130.7(10) . . ?
O2 Li2 N5 131.2(11) . . ?
N4 Li2 N5 99.9(5) . . ?
O2A Li2 C41 101.8(9) . . ?
O2 Li2 C41 99.9(10) . . ?
N4 Li2 C41 31.2(3) . . ?
N5 Li2 C41 127.5(6) . . ?
O2A Li2 C53 99.1(9) . . ?
O2 Li2 C53 101.4(10) . . ?
N4 Li2 C53 128.2(6) . . ?
N5 Li2 C53 32.0(3) . . ?
C41 Li2 C53 158.7(6) . . ?
O2A Li2 Y1 170.4(9) . . ?
O2 Li2 Y1 179.1(11) . . ?
N4 Li2 Y1 50.3(3) . . ?
N5 Li2 Y1 49.5(3) . . ?
C41 Li2 Y1 79.2(4) . . ?
C53 Li2 Y1 79.5(4) . . ?
O2A Li2 H5N 145.6(13) . . ?
O2 Li2 H5N 140.8(14) . . ?
N4 Li2 H5N 85.7(8) . . ?
N5 Li2 H5N 24.6(6) . . ?
C41 Li2 H5N 107.5(7) . . ?
C53 Li2 H5N 54.5(6) . . ?
Y1 Li2 H5N 39.5(9) . . ?
C1 N1 Y1 143.6(4) . . ?
C1 N1 H1N 110(5) . . ?
Y1 N1 H1N 106(5) . . ?
C13 N2 Li1 96.5(5) . . ?
C13 N2 Y1 156.2(5) . . ?
Li1 N2 Y1 89.3(4) . . ?
C13 N2 H2N 111(4) . . ?
Li1 N2 H2N 106(5) . . ?
Y1 N2 H2N 89(4) . . ?
C25 N3 Li1 108.0(6) . . ?
C25 N3 Y1 143.2(5) . . ?
Li1 N3 Y1 88.0(4) . . ?
C25 N3 H3N 129(4) . . ?
Li1 N3 H3N 122(4) . . ?
Y1 N3 H3N 52.8(10) . . ?
C41 N4 Li2 99.4(6) . . ?
C41 N4 Y1 153.3(6) . . ?
Li2 N4 Y1 88.2(4) . . ?
C41 N4 H4N 150.2(19) . . ?
Li2 N4 H4N 107(4) . . ?
Y1 N4 H4N 43.9(18) . . ?
C53 N5 Li2 97.0(5) . . ?
C53 N5 Y1 155.3(4) . . ?
Li2 N5 Y1 87.7(4) . . ?
C53 N5 H5N 149(3) . . ?
Li2 N5 H5N 78(4) . . ?
Y1 N5 H5N 55(3) . . ?
C40 O1 C37 109.3(6) . . ?
C40 O1 C37A 99.8(10) . . ?
C37 O1 C37A 24.5(11) . . ?
C40 O1 C40A 20.9(12) . . ?
C37 O1 C40A 107.0(7) . . ?
C37A O1 C40A 106.4(6) . . ?
C40 O1 Li1 125.3(6) . . ?
C37 O1 Li1 125.1(6) . . ?
C37A O1 Li1 126.8(6) . . ?
C40A O1 Li1 126.0(6) . . ?
C6 C1 C2 118.2(6) . . ?
C6 C1 N1 120.0(6) . . ?
C2 C1 N1 121.8(6) . . ?
C3 C2 C1 118.3(8) . . ?
C3 C2 C7 119.5(7) . . ?
C1 C2 C7 122.1(7) . . ?
C4 C3 C2 122.7(8) . . ?
C4 C3 H3 118.6 . . ?
C2 C3 H3 118.6 . . ?
C5 C4 C3 118.4(8) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
C6 C5 C4 121.7(9) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C1 120.6(7) . . ?
C5 C6 C10 117.4(7) . . ?
C1 C6 C10 121.6(6) . . ?
C2 C7 C9 121.3(11) . . ?
C2 C7 C8A 123.0(12) . . ?
C9 C7 C8A 100.7(18) . . ?
C2 C7 C8 103.9(11) . . ?
C9 C7 C8 114(2) . . ?
C8A C7 C8 19.1(18) . . ?
C2 C7 C9A 100.3(11) . . ?
C9 C7 C9A 22.7(15) . . ?
C8A C7 C9A 109(2) . . ?
C8 C7 C9A 116(3) . . ?
C2 C7 H7 105.4 . . ?
C9 C7 H7 105.4 . . ?
C8A C7 H7 97.5 . . ?
C8 C7 H7 105.4 . . ?
C9A C7 H7 123.3 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C8A H8A1 109.5 . . ?
C7 C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C7 C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
C7 C9A H9A1 109.5 . . ?
C7 C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C7 C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C6 C10 C11 112.4(7) . . ?
C6 C10 C12 110.6(6) . . ?
C11 C10 C12 109.7(7) . . ?
C6 C10 H10 108.0 . . ?
C11 C10 H10 108.0 . . ?
C12 C10 H10 108.0 . . ?
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 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 N2 119.2(6) . . ?
C18 C13 C14 119.1(6) . . ?
N2 C13 C14 121.7(6) . . ?
C18 C13 Li1 95.7(5) . . ?
N2 C13 Li1 50.7(4) . . ?
C14 C13 Li1 121.8(5) . . ?
C15 C14 C13 119.8(7) . . ?
C15 C14 C19 119.1(7) . . ?
C13 C14 C19 121.0(6) . . ?
C16 C15 C14 121.3(8) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C17 C16 C15 119.4(7) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C18 122.1(8) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 H17 119.0 . . ?
C17 C18 C13 118.4(8) . . ?
C17 C18 C22 118.9(7) . . ?
C13 C18 C22 122.8(6) . . ?
C20 C19 C14 111.4(6) . . ?
C20 C19 C21 109.4(8) . . ?
C14 C19 C21 115.0(8) . . ?
C20 C19 H19 106.9 . . ?
C14 C19 H19 106.9 . . ?
C21 C19 H19 106.9 . . ?
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 . . ?
C18 C22 C23 113.6(15) . . ?
C18 C22 C24 111.0(10) . . ?
C23 C22 C24 115.2(11) . . ?
C18 C22 C23A 106.3(15) . . ?
C23 C22 C23A 14.4(14) . . ?
C24 C22 C23A 129.3(13) . . ?
C18 C22 C24A 114.9(11) . . ?
C23 C22 C24A 93.7(12) . . ?
C24 C22 C24A 23.7(8) . . ?
C23A C22 C24A 108.1(12) . . ?
C18 C22 H22 105.3 . . ?
C23 C22 H22 105.3 . . ?
C24 C22 H22 105.3 . . ?
C23A C22 H22 96.4 . . ?
C24A C22 H22 123.2 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C23A H23D 109.5 . . ?
C22 C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
C22 C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C22 C24A H24D 109.5 . . ?
C22 C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C22 C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
N3 C25 C30 119.6(8) . . ?
N3 C25 C26 122.1(8) . . ?
C30 C25 C26 118.3(7) . . ?
C27 C26 C25 120.3(9) . . ?
C27 C26 C31 117.6(8) . . ?
C25 C26 C31 121.9(7) . . ?
C26 C27 C28 120.4(8) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C29 C28 C27 119.8(8) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C30 C29 C28 122.2(9) . . ?
C30 C29 H29 118.9 . . ?
C28 C29 H29 118.9 . . ?
C29 C30 C25 118.8(8) . . ?
C29 C30 C34 118.0(8) . . ?
C25 C30 C34 123.1(7) . . ?
C26 C31 C32 112.1(7) . . ?
C26 C31 C33 114.5(8) . . ?
C32 C31 C33 111.0(7) . . ?
C26 C31 H31 106.2 . . ?
C32 C31 H31 106.2 . . ?
C33 C31 H31 106.2 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 C36 111.8(7) . . ?
C30 C34 C35 112.1(7) . . ?
C36 C34 C35 111.2(7) . . ?
C30 C34 H34 107.2 . . ?
C36 C34 H34 107.2 . . ?
C35 C34 H34 107.2 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O1 C37 C38 107.5(6) . . ?
O1 C37 H37A 110.2 . . ?
C38 C37 H37A 110.2 . . ?
O1 C37 H37B 110.2 . . ?
C38 C37 H37B 110.2 . . ?
H37A C37 H37B 108.5 . . ?
C37 C38 C39 104.6(5) . . ?
C37 C38 H38A 110.8 . . ?
C39 C38 H38A 110.8 . . ?
C37 C38 H38B 110.8 . . ?
C39 C38 H38B 110.8 . . ?
H38A C38 H38B 108.9 . . ?
C40 C39 C38 104.3(5) . . ?
C40 C39 H39A 110.9 . . ?
C38 C39 H39A 110.9 . . ?
C40 C39 H39B 110.9 . . ?
C38 C39 H39B 110.9 . . ?
H39A C39 H39B 108.9 . . ?
O1 C40 C39 108.0(5) . . ?
O1 C40 H40A 110.1 . . ?
C39 C40 H40A 110.1 . . ?
O1 C40 H40B 110.1 . . ?
C39 C40 H40B 110.1 . . ?
H40A C40 H40B 108.4 . . ?
O1 C37A C38A 105.7(6) . . ?
O1 C37A H37C 110.6 . . ?
C38A C37A H37C 110.6 . . ?
O1 C37A H37D 110.6 . . ?
C38A C37A H37D 110.6 . . ?
H37C C37A H37D 108.7 . . ?
C37A C38A C39A 103.8(5) . . ?
C37A C38A H38C 111.0 . . ?
C39A C38A H38C 111.0 . . ?
C37A C38A H38D 111.0 . . ?
C39A C38A H38D 111.0 . . ?
H38C C38A H38D 109.0 . . ?
C40A C39A C38A 104.5(5) . . ?
C40A C39A H39C 110.9 . . ?
C38A C39A H39C 110.9 . . ?
C40A C39A H39D 110.9 . . ?
C38A C39A H39D 110.9 . . ?
H39C C39A H39D 108.9 . . ?
O1 C40A C39A 106.7(6) . . ?
O1 C40A H40C 110.4 . . ?
C39A C40A H40C 110.4 . . ?
O1 C40A H40D 110.4 . . ?
C39A C40A H40D 110.4 . . ?
H40C C40A H40D 108.6 . . ?
N4 C41 C42 120.0(8) . . ?
N4 C41 C46 120.8(8) . . ?
C42 C41 C46 119.1(7) . . ?
N4 C41 Li2 49.4(5) . . ?
C42 C41 Li2 89.6(7) . . ?
C46 C41 Li2 127.9(8) . . ?
C43 C42 C41 117.1(9) . . ?
C43 C42 C47 119.6(8) . . ?
C41 C42 C47 123.3(7) . . ?
C44 C43 C42 123.4(9) . . ?
C44 C43 H43 118.3 . . ?
C42 C43 H43 118.3 . . ?
C43 C44 C45 118.5(8) . . ?
C43 C44 H44 120.7 . . ?
C45 C44 H44 120.7 . . ?
C46 C45 C44 123.3(9) . . ?
C46 C45 H45 118.4 . . ?
C44 C45 H45 118.4 . . ?
C45 C46 C41 118.4(9) . . ?
C45 C46 C50 120.3(9) . . ?
C41 C46 C50 121.2(7) . . ?
C42 C47 C49 108.3(18) . . ?
C42 C47 C49A 114.0(18) . . ?
C49 C47 C49A 15.4(15) . . ?
C42 C47 C48 115(3) . . ?
C49 C47 C48 112(2) . . ?
C49A C47 C48 97(2) . . ?
C42 C47 C48A 116(3) . . ?
C49 C47 C48A 119(3) . . ?
C49A C47 C48A 105(2) . . ?
C48 C47 C48A 10(3) . . ?
C42 C47 H47 107.2 . . ?
C49 C47 H47 107.2 . . ?
C49A C47 H47 116.7 . . ?
C48 C47 H47 107.2 . . ?
C48A C47 H47 97.8 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C48A H48D 109.5 . . ?
C47 C48A H48E 109.5 . . ?
H48D C48A H48E 109.5 . . ?
C47 C48A H48F 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
C47 C49A H49D 109.5 . . ?
C47 C49A H49E 109.5 . . ?
H49D C49A H49E 109.5 . . ?
C47 C49A H49F 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
C46 C50 C52 121.4(17) . . ?
C46 C50 C51 108.9(15) . . ?
C52 C50 C51 111.4(15) . . ?
C46 C50 C52A 109.0(16) . . ?
C52 C50 C52A 14(2) . . ?
C51 C50 C52A 124.5(19) . . ?
C46 C50 C51A 107.2(14) . . ?
C52 C50 C51A 98(2) . . ?
C51 C50 C51A 19.8(11) . . ?
C52A C50 C51A 109.2(17) . . ?
C46 C50 H50 104.5 . . ?
C52 C50 H50 104.5 . . ?
C51 C50 H50 104.5 . . ?
C52A C50 H50 103.4 . . ?
C51A C50 H50 123.0 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C51A H51D 109.5 . . ?
C50 C51A H51E 109.5 . . ?
H51D C51A H51E 109.5 . . ?
C50 C51A H51F 109.5 . . ?
H51D C51A H51F 109.5 . . ?
H51E C51A H51F 109.5 . . ?
C50 C52A H52D 109.5 . . ?
C50 C52A H52E 109.5 . . ?
H52D C52A H52E 109.5 . . ?
C50 C52A H52F 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 109.5 . . ?
C58 C53 N5 121.4(6) . . ?
C58 C53 C54 118.2(6) . . ?
N5 C53 C54 120.4(6) . . ?
C58 C53 Li2 93.7(5) . . ?
N5 C53 Li2 51.0(4) . . ?
C54 C53 Li2 123.8(5) . . ?
C55 C54 C53 118.9(7) . . ?
C55 C54 C59 117.4(7) . . ?
C53 C54 C59 123.7(6) . . ?
C56 C55 C54 122.1(7) . . ?
C56 C55 H55 118.9 . . ?
C54 C55 H55 118.9 . . ?
C55 C56 C57 118.7(7) . . ?
C55 C56 H56 120.7 . . ?
C57 C56 H56 120.7 . . ?
C56 C57 C58 122.6(8) . . ?
C56 C57 H57 118.7 . . ?
C58 C57 H57 118.7 . . ?
C57 C58 C53 119.4(7) . . ?
C57 C58 C62 118.3(7) . . ?
C53 C58 C62 122.2(6) . . ?
C54 C59 C60A 115.7(11) . . ?
C54 C59 C61A 105.2(10) . . ?
C60A C59 C61A 112.4(10) . . ?
C54 C59 C60 109.9(11) . . ?
C60A C59 C60 20.0(10) . . ?
C61A C59 C60 131.2(11) . . ?
C54 C59 C61 118.8(11) . . ?
C60A C59 C61 90.2(10) . . ?
C61A C59 C61 22.3(9) . . ?
C60 C59 C61 108.9(10) . . ?
C54 C59 H59 106.1 . . ?
C60A C59 H59 119.6 . . ?
C61A C59 H59 95.2 . . ?
C60 C59 H59 106.1 . . ?
C61 C59 H59 106.1 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C60A H60D 109.5 . . ?
C59 C60A H60E 109.5 . . ?
H60D C60A H60E 109.5 . . ?
C59 C60A H60F 109.5 . . ?
H60D C60A H60F 109.5 . . ?
H60E C60A H60F 109.5 . . ?
C59 C61A H61D 109.5 . . ?
C59 C61A H61E 109.5 . . ?
H61D C61A H61E 109.5 . . ?
C59 C61A H61F 109.5 . . ?
H61D C61A H61F 109.5 . . ?
H61E C61A H61F 109.5 . . ?
C58 C62 C64A 113.6(11) . . ?
C58 C62 C63A 117.3(15) . . ?
C64A C62 C63A 108.3(14) . . ?
C58 C62 C63 106.9(14) . . ?
C64A C62 C63 121.5(16) . . ?
C63A C62 C63 13(2) . . ?
C58 C62 C64 111.7(11) . . ?
C64A C62 C64 23.5(11) . . ?
C63A C62 C64 90.4(18) . . ?
C63 C62 C64 102.6(16) . . ?
C58 C62 H62 111.7 . . ?
C64A C62 H62 90.5 . . ?
C63A C62 H62 112.3 . . ?
C63 C62 H62 111.7 . . ?
C64 C62 H62 111.7 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C63A H63D 109.5 . . ?
C62 C63A H63E 109.5 . . ?
H63D C63A H63E 109.5 . . ?
C62 C63A H63F 109.5 . . ?
H63D C63A H63F 109.5 . . ?
H63E C63A H63F 109.5 . . ?
C62 C64A H64D 109.5 . . ?
C62 C64A H64E 109.5 . . ?
H64D C64A H64E 109.5 . . ?
C62 C64A H64F 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?
C65 O2 C68 108.8(7) . . ?
C65 O2 Li2 124.4(18) . . ?
C68 O2 Li2 126.7(17) . . ?
O2 C65 C66 108.7(7) . . ?
O2 C65 H65A 110.0 . . ?
C66 C65 H65A 110.0 . . ?
O2 C65 H65B 110.0 . . ?
C66 C65 H65B 110.0 . . ?
H65A C65 H65B 108.3 . . ?
C65 C66 C67 104.3(5) . . ?
C65 C66 H66A 110.9 . . ?
C67 C66 H66A 110.9 . . ?
C65 C66 H66B 110.9 . . ?
C67 C66 H66B 110.9 . . ?
H66A C66 H66B 108.9 . . ?
C68 C67 C66 104.6(5) . . ?
C68 C67 H67A 110.8 . . ?
C66 C67 H67A 110.8 . . ?
C68 C67 H67B 110.8 . . ?
C66 C67 H67B 110.8 . . ?
H67A C67 H67B 108.9 . . ?
O2 C68 C67 108.1(7) . . ?
O2 C68 H68A 110.1 . . ?
C67 C68 H68A 110.1 . . ?
O2 C68 H68B 110.1 . . ?
C67 C68 H68B 110.1 . . ?
H68A C68 H68B 108.4 . . ?
C65A O2A C68A 106.8(7) . . ?
C65A O2A Li2 127.2(15) . . ?
C68A O2A Li2 123.6(16) . . ?
O2A C65A C66A 106.2(7) . . ?
O2A C65A H65C 110.5 . . ?
C66A C65A H65C 110.5 . . ?
O2A C65A H65D 110.5 . . ?
C66A C65A H65D 110.5 . . ?
H65C C65A H65D 108.7 . . ?
C65A C66A C67A 103.7(5) . . ?
C65A C66A H66C 111.0 . . ?
C67A C66A H66C 111.0 . . ?
C65A C66A H66D 111.0 . . ?
C67A C66A H66D 111.0 . . ?
H66C C66A H66D 109.0 . . ?
C68A C67A C66A 104.7(5) . . ?
C68A C67A H67C 110.8 . . ?
C66A C67A H67C 110.8 . . ?
C68A C67A H67D 110.8 . . ?
C66A C67A H67D 110.8 . . ?
H67C C67A H67D 108.9 . . ?
O2A C68A C67A 106.7(7) . . ?
O2A C68A H68C 110.4 . . ?
C67A C68A H68C 110.4 . . ?
O2A C68A H68D 110.4 . . ?
C67A C68A H68D 110.4 . . ?
H68C C68A H68D 108.6 . . ?
C70 C69 C74 120.0 . . ?
C70 C69 C75 123(4) . . ?
C74 C69 C75 116(4) . . ?
C71 C70 C69 120.0 . . ?
C71 C70 H70 120.0 . . ?
C69 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 C74 120.0 . . ?
C72 C73 H73 120.0 . . ?
C74 C73 H73 120.0 . . ?
C73 C74 C69 120.0 . . ?
C73 C74 H74 120.0 . . ?
C69 C74 H74 120.0 . . ?
C77 C76 C81 120.0 . . ?
C77 C76 C82 97.8(14) . . ?
C81 C76 C82 142.1(14) . . ?
C78 C77 C76 120.0 . . ?
C78 C77 H77 120.0 . . ?
C76 C77 H77 120.0 . . ?
C77 C78 C79 120.0 . . ?
C77 C78 H78 120.0 . . ?
C79 C78 H78 120.0 . . ?
C80 C79 C78 120.0 . . ?
C80 C79 H79 120.0 . . ?
C78 C79 H79 120.0 . . ?
C81 C80 C79 120.0 . . ?
C81 C80 H80 120.0 . . ?
C79 C80 H80 120.0 . . ?
C80 C81 C76 120.0 . . ?
C80 C81 H81 120.0 . . ?
C76 C81 H81 120.0 . . ?

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 Y1 Li1 O1 104(10) . . . . ?
N5 Y1 Li1 O1 -113(10) . . . . ?
N2 Y1 Li1 O1 165(10) . . . . ?
N4 Y1 Li1 O1 -1(10) . . . . ?
N3 Y1 Li1 O1 -23(10) . . . . ?
Li2 Y1 Li1 O1 -55(10) . . . . ?
N1 Y1 Li1 N2 -60.8(4) . . . . ?
N5 Y1 Li1 N2 82.2(4) . . . . ?
N4 Y1 Li1 N2 -166.2(3) . . . . ?
N3 Y1 Li1 N2 172.5(6) . . . . ?
Li2 Y1 Li1 N2 139.6(5) . . . . ?
N1 Y1 Li1 N3 126.8(3) . . . . ?
N5 Y1 Li1 N3 -90.2(4) . . . . ?
N2 Y1 Li1 N3 -172.5(6) . . . . ?
N4 Y1 Li1 N3 21.4(5) . . . . ?
Li2 Y1 Li1 N3 -32.8(7) . . . . ?
N1 Y1 Li1 C13 -73.2(3) . . . . ?
N5 Y1 Li1 C13 69.8(4) . . . . ?
N2 Y1 Li1 C13 -12.5(3) . . . . ?
N4 Y1 Li1 C13 -178.6(2) . . . . ?
N3 Y1 Li1 C13 160.0(5) . . . . ?
Li2 Y1 Li1 C13 127.2(5) . . . . ?
N1 Y1 Li2 O2A -155(6) . . . . ?
N5 Y1 Li2 O2A 95(6) . . . . ?
N2 Y1 Li2 O2A 86(6) . . . . ?
N4 Y1 Li2 O2A -84(6) . . . . ?
N3 Y1 Li2 O2A -18(6) . . . . ?
Li1 Y1 Li2 O2A 4(6) . . . . ?
N1 Y1 Li2 O2 -36(74) . . . . ?
N5 Y1 Li2 O2 -145(75) . . . . ?
N2 Y1 Li2 O2 -155(74) . . . . ?
N4 Y1 Li2 O2 36(74) . . . . ?
N3 Y1 Li2 O2 102(74) . . . . ?
Li1 Y1 Li2 O2 123(74) . . . . ?
N1 Y1 Li2 N4 -71.6(4) . . . . ?
N5 Y1 Li2 N4 178.9(6) . . . . ?
N2 Y1 Li2 N4 169.4(5) . . . . ?
N3 Y1 Li2 N4 65.8(4) . . . . ?
Li1 Y1 Li2 N4 87.6(6) . . . . ?
N1 Y1 Li2 N5 109.5(4) . . . . ?
N2 Y1 Li2 N5 -9.5(9) . . . . ?
N4 Y1 Li2 N5 -178.9(6) . . . . ?
N3 Y1 Li2 N5 -113.1(4) . . . . ?
Li1 Y1 Li2 N5 -91.3(6) . . . . ?
N1 Y1 Li2 C41 -58.3(4) . . . . ?
N5 Y1 Li2 C41 -167.8(6) . . . . ?
N2 Y1 Li2 C41 -177.3(5) . . . . ?
N4 Y1 Li2 C41 13.3(3) . . . . ?
N3 Y1 Li2 C41 79.1(4) . . . . ?
Li1 Y1 Li2 C41 100.8(5) . . . . ?
N1 Y1 Li2 C53 122.3(3) . . . . ?
N5 Y1 Li2 C53 12.8(3) . . . . ?
N2 Y1 Li2 C53 3.4(9) . . . . ?
N4 Y1 Li2 C53 -166.1(6) . . . . ?
N3 Y1 Li2 C53 -100.2(3) . . . . ?
Li1 Y1 Li2 C53 -78.5(6) . . . . ?
N5 Y1 N1 C1 -80.2(8) . . . . ?
N2 Y1 N1 C1 31.6(8) . . . . ?
N4 Y1 N1 C1 -165.2(8) . . . . ?
N3 Y1 N1 C1 107.4(8) . . . . ?
Li2 Y1 N1 C1 -126.2(8) . . . . ?
Li1 Y1 N1 C1 66.8(8) . . . . ?
O1 Li1 N2 C13 24.4(10) . . . . ?
N3 Li1 N2 C13 -151.0(5) . . . . ?
Y1 Li1 N2 C13 -156.9(5) . . . . ?
O1 Li1 N2 Y1 -178.7(9) . . . . ?
N3 Li1 N2 Y1 5.9(5) . . . . ?
C13 Li1 N2 Y1 156.9(5) . . . . ?
N1 Y1 N2 C13 -133.0(11) . . . . ?
N5 Y1 N2 C13 -16.0(11) . . . . ?
N4 Y1 N2 C13 146.4(10) . . . . ?
N3 Y1 N2 C13 99.6(11) . . . . ?
Li2 Y1 N2 C13 -9.1(14) . . . . ?
Li1 Y1 N2 C13 104.6(12) . . . . ?
N1 Y1 N2 Li1 122.4(4) . . . . ?
N5 Y1 N2 Li1 -120.6(4) . . . . ?
N4 Y1 N2 Li1 41.8(8) . . . . ?
N3 Y1 N2 Li1 -5.0(4) . . . . ?
Li2 Y1 N2 Li1 -113.7(8) . . . . ?
O1 Li1 N3 C25 32.1(10) . . . . ?
N2 Li1 N3 C25 -152.0(6) . . . . ?
C13 Li1 N3 C25 -171.5(7) . . . . ?
Y1 Li1 N3 C25 -146.2(6) . . . . ?
O1 Li1 N3 Y1 178.3(7) . . . . ?
N2 Li1 N3 Y1 -5.8(4) . . . . ?
C13 Li1 N3 Y1 -25.3(7) . . . . ?
N1 Y1 N3 C25 46.2(9) . . . . ?
N5 Y1 N3 C25 -126.2(9) . . . . ?
N2 Y1 N3 C25 123.0(9) . . . . ?
N4 Y1 N3 C25 -44.6(9) . . . . ?
Li2 Y1 N3 C25 -81.9(9) . . . . ?
Li1 Y1 N3 C25 118.0(10) . . . . ?
N1 Y1 N3 Li1 -71.8(4) . . . . ?
N5 Y1 N3 Li1 115.8(4) . . . . ?
N2 Y1 N3 Li1 5.0(4) . . . . ?
N4 Y1 N3 Li1 -162.7(4) . . . . ?
Li2 Y1 N3 Li1 160.1(4) . . . . ?
O2A Li2 N4 C41 -37.9(13) . . . . ?
O2 Li2 N4 C41 -25.1(15) . . . . ?
N5 Li2 N4 C41 155.0(7) . . . . ?
C53 Li2 N4 C41 171.7(8) . . . . ?
Y1 Li2 N4 C41 154.2(6) . . . . ?
O2A Li2 N4 Y1 167.9(11) . . . . ?
O2 Li2 N4 Y1 -179.3(13) . . . . ?
N5 Li2 N4 Y1 0.8(5) . . . . ?
C41 Li2 N4 Y1 -154.2(6) . . . . ?
C53 Li2 N4 Y1 17.5(8) . . . . ?
N1 Y1 N4 C41 8.8(12) . . . . ?
N5 Y1 N4 C41 -108.3(12) . . . . ?
N2 Y1 N4 C41 88.1(14) . . . . ?
N3 Y1 N4 C41 134.5(12) . . . . ?
Li2 Y1 N4 C41 -107.5(13) . . . . ?
Li1 Y1 N4 C41 120.5(12) . . . . ?
N1 Y1 N4 Li2 116.3(4) . . . . ?
N5 Y1 N4 Li2 -0.7(4) . . . . ?
N2 Y1 N4 Li2 -164.4(7) . . . . ?
N3 Y1 N4 Li2 -118.0(4) . . . . ?
Li1 Y1 N4 Li2 -132.0(5) . . . . ?
O2A Li2 N5 C53 -11.8(13) . . . . ?
O2 Li2 N5 C53 -25.0(15) . . . . ?
N4 Li2 N5 C53 154.8(6) . . . . ?
C41 Li2 N5 C53 170.8(7) . . . . ?
Y1 Li2 N5 C53 155.7(5) . . . . ?
O2A Li2 N5 Y1 -167.4(12) . . . . ?
O2 Li2 N5 Y1 179.3(14) . . . . ?
N4 Li2 N5 Y1 -0.9(5) . . . . ?
C41 Li2 N5 Y1 15.1(7) . . . . ?
C53 Li2 N5 Y1 -155.7(5) . . . . ?
N1 Y1 N5 C53 168.5(11) . . . . ?
N2 Y1 N5 C53 73.8(12) . . . . ?
N4 Y1 N5 C53 -101.1(12) . . . . ?
N3 Y1 N5 C53 -18.4(12) . . . . ?
Li2 Y1 N5 C53 -101.8(13) . . . . ?
Li1 Y1 N5 C53 29.2(13) . . . . ?
N1 Y1 N5 Li2 -89.6(4) . . . . ?
N2 Y1 N5 Li2 175.6(4) . . . . ?
N4 Y1 N5 Li2 0.7(4) . . . . ?
N3 Y1 N5 Li2 83.5(4) . . . . ?
Li1 Y1 N5 Li2 131.0(5) . . . . ?
N2 Li1 O1 C40 140.7(12) . . . . ?
N3 Li1 O1 C40 -45.0(14) . . . . ?
C13 Li1 O1 C40 153.9(11) . . . . ?
Y1 Li1 O1 C40 -23(11) . . . . ?
N2 Li1 O1 C37 -31.7(15) . . . . ?
N3 Li1 O1 C37 142.7(11) . . . . ?
C13 Li1 O1 C37 -18.4(12) . . . . ?
Y1 Li1 O1 C37 164(10) . . . . ?
N2 Li1 O1 C37A -1.4(15) . . . . ?
N3 Li1 O1 C37A 172.9(10) . . . . ?
C13 Li1 O1 C37A 11.9(12) . . . . ?
Y1 Li1 O1 C37A -166(10) . . . . ?
N2 Li1 O1 C40A 166.4(11) . . . . ?
N3 Li1 O1 C40A -19.2(14) . . . . ?
C13 Li1 O1 C40A 179.7(10) . . . . ?
Y1 Li1 O1 C40A 2(11) . . . . ?
Y1 N1 C1 C6 41.5(11) . . . . ?
Y1 N1 C1 C2 -138.0(7) . . . . ?
C6 C1 C2 C3 0.0(10) . . . . ?
N1 C1 C2 C3 179.5(6) . . . . ?
C6 C1 C2 C7 -179.9(6) . . . . ?
N1 C1 C2 C7 -0.5(10) . . . . ?
C1 C2 C3 C4 -0.5(12) . . . . ?
C7 C2 C3 C4 179.4(8) . . . . ?
C2 C3 C4 C5 0.9(14) . . . . ?
C3 C4 C5 C6 -0.8(13) . . . . ?
C4 C5 C6 C1 0.3(12) . . . . ?
C4 C5 C6 C10 174.1(7) . . . . ?
C2 C1 C6 C5 0.1(10) . . . . ?
N1 C1 C6 C5 -179.4(7) . . . . ?
C2 C1 C6 C10 -173.5(6) . . . . ?
N1 C1 C6 C10 7.1(9) . . . . ?
C3 C2 C7 C9 92(2) . . . . ?
C1 C2 C7 C9 -89(2) . . . . ?
C3 C2 C7 C8A -39(2) . . . . ?
C1 C2 C7 C8A 141(2) . . . . ?
C3 C2 C7 C8 -38(2) . . . . ?
C1 C2 C7 C8 142(2) . . . . ?
C3 C2 C7 C9A 82(2) . . . . ?
C1 C2 C7 C9A -98.1(19) . . . . ?
C5 C6 C10 C11 58.0(9) . . . . ?
C1 C6 C10 C11 -128.2(7) . . . . ?
C5 C6 C10 C12 -65.0(9) . . . . ?
C1 C6 C10 C12 108.7(8) . . . . ?
Li1 N2 C13 C18 71.9(7) . . . . ?
Y1 N2 C13 C18 -31.2(14) . . . . ?
Li1 N2 C13 C14 -107.2(6) . . . . ?
Y1 N2 C13 C14 149.7(9) . . . . ?
Y1 N2 C13 Li1 -103.1(11) . . . . ?
O1 Li1 C13 C18 74.3(6) . . . . ?
N2 Li1 C13 C18 -123.5(7) . . . . ?
N3 Li1 C13 C18 -86.2(8) . . . . ?
Y1 Li1 C13 C18 -105.8(5) . . . . ?
O1 Li1 C13 N2 -162.2(8) . . . . ?
N3 Li1 C13 N2 37.3(7) . . . . ?
Y1 Li1 C13 N2 17.7(4) . . . . ?
O1 Li1 C13 C14 -55.2(8) . . . . ?
N2 Li1 C13 C14 106.9(7) . . . . ?
N3 Li1 C13 C14 144.2(7) . . . . ?
Y1 Li1 C13 C14 124.6(5) . . . . ?
C18 C13 C14 C15 -1.5(9) . . . . ?
N2 C13 C14 C15 177.6(6) . . . . ?
Li1 C13 C14 C15 117.1(7) . . . . ?
C18 C13 C14 C19 -178.7(6) . . . . ?
N2 C13 C14 C19 0.4(10) . . . . ?
Li1 C13 C14 C19 -60.1(8) . . . . ?
C13 C14 C15 C16 0.9(11) . . . . ?
C19 C14 C15 C16 178.1(7) . . . . ?
C14 C15 C16 C17 -0.4(13) . . . . ?
C15 C16 C17 C18 0.5(13) . . . . ?
C16 C17 C18 C13 -1.2(11) . . . . ?
C16 C17 C18 C22 178.1(7) . . . . ?
N2 C13 C18 C17 -177.5(6) . . . . ?
C14 C13 C18 C17 1.6(9) . . . . ?
Li1 C13 C18 C17 -129.8(6) . . . . ?
N2 C13 C18 C22 3.2(9) . . . . ?
C14 C13 C18 C22 -177.6(6) . . . . ?
Li1 C13 C18 C22 50.9(7) . . . . ?
C15 C14 C19 C20 -95.5(8) . . . . ?
C13 C14 C19 C20 81.6(9) . . . . ?
C15 C14 C19 C21 29.7(10) . . . . ?
C13 C14 C19 C21 -153.2(7) . . . . ?
C17 C18 C22 C23 -74.1(13) . . . . ?
C13 C18 C22 C23 105.2(13) . . . . ?
C17 C18 C22 C24 57.6(11) . . . . ?
C13 C18 C22 C24 -123.1(10) . . . . ?
C17 C18 C22 C23A -87.3(13) . . . . ?
C13 C18 C22 C23A 91.9(13) . . . . ?
C17 C18 C22 C24A 32.3(11) . . . . ?
C13 C18 C22 C24A -148.5(9) . . . . ?
Li1 N3 C25 C30 73.6(10) . . . . ?
Y1 N3 C25 C30 -38.3(14) . . . . ?
Li1 N3 C25 C26 -106.6(10) . . . . ?
Y1 N3 C25 C26 141.5(8) . . . . ?
N3 C25 C26 C27 174.9(8) . . . . ?
C30 C25 C26 C27 -5.3(15) . . . . ?
N3 C25 C26 C31 0.2(14) . . . . ?
C30 C25 C26 C31 -179.9(9) . . . . ?
C25 C26 C27 C28 1.4(15) . . . . ?
C31 C26 C27 C28 176.3(8) . . . . ?
C26 C27 C28 C29 1.4(14) . . . . ?
C27 C28 C29 C30 -0.2(15) . . . . ?
C28 C29 C30 C25 -3.8(15) . . . . ?
C28 C29 C30 C34 -179.0(8) . . . . ?
N3 C25 C30 C29 -173.8(8) . . . . ?
C26 C25 C30 C29 6.4(14) . . . . ?
N3 C25 C30 C34 1.2(14) . . . . ?
C26 C25 C30 C34 -178.6(8) . . . . ?
C27 C26 C31 C32 -87.7(10) . . . . ?
C25 C26 C31 C32 87.1(11) . . . . ?
C27 C26 C31 C33 39.9(12) . . . . ?
C25 C26 C31 C33 -145.3(10) . . . . ?
C29 C30 C34 C36 -64.2(11) . . . . ?
C25 C30 C34 C36 120.7(10) . . . . ?
C29 C30 C34 C35 61.4(11) . . . . ?
C25 C30 C34 C35 -113.7(10) . . . . ?
C40 O1 C37 C38 25.6(18) . . . . ?
C37A O1 C37 C38 96(2) . . . . ?
C40A O1 C37 C38 3.8(17) . . . . ?
Li1 O1 C37 C38 -160.9(13) . . . . ?
O1 C37 C38 C39 -15(2) . . . . ?
C37 C38 C39 C40 1(2) . . . . ?
C37 O1 C40 C39 -25.2(16) . . . . ?
C37A O1 C40 C39 -48.5(15) . . . . ?
C40A O1 C40 C39 62(2) . . . . ?
Li1 O1 C40 C39 161.4(10) . . . . ?
C38 C39 C40 O1 14(2) . . . . ?
C40 O1 C37A C38A 56.9(15) . . . . ?
C37 O1 C37A C38A -59(2) . . . . ?
C40A O1 C37A C38A 36.6(15) . . . . ?
Li1 O1 C37A C38A -153.7(12) . . . . ?
O1 C37A C38A C39A -24(2) . . . . ?
C37A C38A C39A C40A 4(2) . . . . ?
C40 O1 C40A C39A -108(3) . . . . ?
C37 O1 C40A C39A -8.6(16) . . . . ?
C37A O1 C40A C39A -34.2(14) . . . . ?
Li1 O1 C40A C39A 156.0(10) . . . . ?
C38A C39A C40A O1 17.7(19) . . . . ?
Li2 N4 C41 C42 -59.6(11) . . . . ?
Y1 N4 C41 C42 45.3(18) . . . . ?
Li2 N4 C41 C46 115.5(10) . . . . ?
Y1 N4 C41 C46 -139.6(10) . . . . ?
Y1 N4 C41 Li2 104.9(12) . . . . ?
O2A Li2 C41 N4 150.4(11) . . . . ?
O2 Li2 C41 N4 160.4(12) . . . . ?
N5 Li2 C41 N4 -31.6(8) . . . . ?
C53 Li2 C41 N4 -18.1(17) . . . . ?
Y1 Li2 C41 N4 -19.9(5) . . . . ?
O2A Li2 C41 C42 -78.0(10) . . . . ?
O2 Li2 C41 C42 -68.0(11) . . . . ?
N4 Li2 C41 C42 131.6(9) . . . . ?
N5 Li2 C41 C42 100.0(9) . . . . ?
C53 Li2 C41 C42 113.5(18) . . . . ?
Y1 Li2 C41 C42 111.7(6) . . . . ?
O2A Li2 C41 C46 49.5(12) . . . . ?
O2 Li2 C41 C46 59.6(13) . . . . ?
N4 Li2 C41 C46 -100.8(10) . . . . ?
N5 Li2 C41 C46 -132.4(9) . . . . ?
C53 Li2 C41 C46 -118.9(18) . . . . ?
Y1 Li2 C41 C46 -120.8(8) . . . . ?
N4 C41 C42 C43 172.5(9) . . . . ?
C46 C41 C42 C43 -2.7(15) . . . . ?
Li2 C41 C42 C43 131.6(9) . . . . ?
N4 C41 C42 C47 -7.7(15) . . . . ?
C46 C41 C42 C47 177.1(9) . . . . ?
Li2 C41 C42 C47 -48.6(10) . . . . ?
C41 C42 C43 C44 -1.2(16) . . . . ?
C47 C42 C43 C44 179.0(9) . . . . ?
C42 C43 C44 C45 4.3(16) . . . . ?
C43 C44 C45 C46 -3.6(16) . . . . ?
C44 C45 C46 C41 -0.2(16) . . . . ?
C44 C45 C46 C50 179.8(10) . . . . ?
N4 C41 C46 C45 -171.8(9) . . . . ?
C42 C41 C46 C45 3.4(16) . . . . ?
Li2 C41 C46 C45 -111.5(10) . . . . ?
N4 C41 C46 C50 8.2(15) . . . . ?
C42 C41 C46 C50 -176.6(9) . . . . ?
Li2 C41 C46 C50 68.5(12) . . . . ?
C43 C42 C47 C49 66.9(17) . . . . ?
C41 C42 C47 C49 -112.9(16) . . . . ?
C43 C42 C47 C49A 51.5(17) . . . . ?
C41 C42 C47 C49A -128.2(15) . . . . ?
C43 C42 C47 C48 -59(2) . . . . ?
C41 C42 C47 C48 121(2) . . . . ?
C43 C42 C47 C48A -70(2) . . . . ?
C41 C42 C47 C48A 110(2) . . . . ?
C45 C46 C50 C52 -38(3) . . . . ?
C41 C46 C50 C52 142(2) . . . . ?
C45 C46 C50 C51 93.2(13) . . . . ?
C41 C46 C50 C51 -86.8(13) . . . . ?
C45 C46 C50 C52A -46(2) . . . . ?
C41 C46 C50 C52A 134(2) . . . . ?
C45 C46 C50 C51A 72.5(13) . . . . ?
C41 C46 C50 C51A -107.6(12) . . . . ?
Li2 N5 C53 C58 -66.6(8) . . . . ?
Y1 N5 C53 C58 33.2(15) . . . . ?
Li2 N5 C53 C54 110.8(7) . . . . ?
Y1 N5 C53 C54 -149.3(9) . . . . ?
Y1 N5 C53 Li2 99.9(12) . . . . ?
O2A Li2 C53 C58 -60.8(9) . . . . ?
O2 Li2 C53 C58 -70.7(10) . . . . ?
N4 Li2 C53 C58 96.0(9) . . . . ?
N5 Li2 C53 C58 128.2(6) . . . . ?
C41 Li2 C53 C58 107.8(18) . . . . ?
Y1 Li2 C53 C58 109.6(4) . . . . ?
O2A Li2 C53 N5 171.0(10) . . . . ?
O2 Li2 C53 N5 161.1(11) . . . . ?
N4 Li2 C53 N5 -32.2(7) . . . . ?
C41 Li2 C53 N5 -20.4(17) . . . . ?
Y1 Li2 C53 N5 -18.6(4) . . . . ?
O2A Li2 C53 C54 67.1(11) . . . . ?
O2 Li2 C53 C54 57.1(12) . . . . ?
N4 Li2 C53 C54 -136.2(8) . . . . ?
N5 Li2 C53 C54 -103.9(8) . . . . ?
C41 Li2 C53 C54 -124.4(17) . . . . ?
Y1 Li2 C53 C54 -122.5(6) . . . . ?
C58 C53 C54 C55 4.7(11) . . . . ?
N5 C53 C54 C55 -172.8(7) . . . . ?
Li2 C53 C54 C55 -111.9(8) . . . . ?
C58 C53 C54 C59 -175.3(7) . . . . ?
N5 C53 C54 C59 7.1(11) . . . . ?
Li2 C53 C54 C59 68.1(10) . . . . ?
C53 C54 C55 C56 -2.8(13) . . . . ?
C59 C54 C55 C56 177.3(8) . . . . ?
C54 C55 C56 C57 -0.8(14) . . . . ?
C55 C56 C57 C58 2.4(13) . . . . ?
C56 C57 C58 C53 -0.4(12) . . . . ?
C56 C57 C58 C62 -176.4(7) . . . . ?
N5 C53 C58 C57 174.3(6) . . . . ?
C54 C53 C58 C57 -3.2(10) . . . . ?
Li2 C53 C58 C57 128.7(7) . . . . ?
N5 C53 C58 C62 -9.8(10) . . . . ?
C54 C53 C58 C62 172.7(6) . . . . ?
Li2 C53 C58 C62 -55.4(7) . . . . ?
C55 C54 C59 C60A -48.3(13) . . . . ?
C53 C54 C59 C60A 131.7(11) . . . . ?
C55 C54 C59 C61A 76.4(12) . . . . ?
C53 C54 C59 C61A -103.6(11) . . . . ?
C55 C54 C59 C60 -69.1(12) . . . . ?
C53 C54 C59 C60 110.9(11) . . . . ?
C55 C54 C59 C61 57.3(13) . . . . ?
C53 C54 C59 C61 -122.7(11) . . . . ?
C57 C58 C62 C64A -84.0(12) . . . . ?
C53 C58 C62 C64A 100.0(12) . . . . ?
C57 C58 C62 C63A 44(2) . . . . ?
C53 C58 C62 C63A -132(2) . . . . ?
C57 C58 C62 C63 53(2) . . . . ?
C53 C58 C62 C63 -123(2) . . . . ?
C57 C58 C62 C64 -58.6(11) . . . . ?
C53 C58 C62 C64 125.4(10) . . . . ?
O2A Li2 O2 C65 85(9) . . . . ?
N4 Li2 O2 C65 -4(3) . . . . ?
N5 Li2 O2 C65 176(2) . . . . ?
C41 Li2 O2 C65 -17(2) . . . . ?
C53 Li2 O2 C65 163(2) . . . . ?
Y1 Li2 O2 C65 -39(75) . . . . ?
O2A Li2 O2 C68 -92(9) . . . . ?
N4 Li2 O2 C68 179.3(17) . . . . ?
N5 Li2 O2 C68 -1(3) . . . . ?
C41 Li2 O2 C68 166(2) . . . . ?
C53 Li2 O2 C68 -14(2) . . . . ?
Y1 Li2 O2 C68 144(73) . . . . ?
C68 O2 C65 C66 23(3) . . . . ?
Li2 O2 C65 C66 -154(3) . . . . ?
O2 C65 C66 C67 -13(4) . . . . ?
C65 C66 C67 C68 -1(4) . . . . ?
C65 O2 C68 C67 -24(3) . . . . ?
Li2 O2 C68 C67 153(2) . . . . ?
C66 C67 C68 O2 15(3) . . . . ?
O2 Li2 O2A C65A -74(9) . . . . ?
N4 Li2 O2A C65A 25(2) . . . . ?
N5 Li2 O2A C65A -171.9(15) . . . . ?
C41 Li2 O2A C65A 6.0(19) . . . . ?
C53 Li2 O2A C65A -178.2(16) . . . . ?
Y1 Li2 O2A C65A 101(6) . . . . ?
O2 Li2 O2A C68A 86(9) . . . . ?
N4 Li2 O2A C68A -174.9(13) . . . . ?
N5 Li2 O2A C68A -12(2) . . . . ?
C41 Li2 O2A C68A 166.2(14) . . . . ?
C53 Li2 O2A C68A -18.0(17) . . . . ?
Y1 Li2 O2A C68A -99(6) . . . . ?
C68A O2A C65A C66A -35(2) . . . . ?
Li2 O2A C65A C66A 127.7(18) . . . . ?
O2A C65A C66A C67A 23(2) . . . . ?
C65A C66A C67A C68A -3(2) . . . . ?
C65A O2A C68A C67A 33(2) . . . . ?
Li2 O2A C68A C67A -130.4(19) . . . . ?
C66A C67A C68A O2A -18(2) . . . . ?
C74 C69 C70 C71 0.0 . . . . ?
C75 C69 C70 C71 -169(4) . . . . ?
C69 C70 C71 C72 0.0 . . . . ?
C70 C71 C72 C73 0.0 . . . . ?
C71 C72 C73 C74 0.0 . . . . ?
C72 C73 C74 C69 0.0 . . . . ?
C70 C69 C74 C73 0.0 . . . . ?
C75 C69 C74 C73 169(3) . . . . ?
C81 C76 C77 C78 0.0 . . . . ?
C82 C76 C77 C78 178(2) . . . . ?
C76 C77 C78 C79 0.0 . . . . ?
C77 C78 C79 C80 0.0 . . . . ?
C78 C79 C80 C81 0.0 . . . . ?
C79 C80 C81 C76 0.0 . . . . ?
C77 C76 C81 C80 0.0 . . . . ?
C82 C76 C81 C80 -177(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.005
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.074
_database_code_depnum_ccdc_archive 'CCDC 977510'
