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

#######################################################################
#
#                 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.
#
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#  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
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# 
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_Complex3Cy

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H77 Li2 N3 O4'
_chemical_formula_sum            'C49 H77 Li2 N3 O4'
_chemical_formula_weight         786.02

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

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

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

_cell_length_a                   11.3020(5)
_cell_length_b                   12.6719(6)
_cell_length_c                   17.2731(8)
_cell_angle_alpha                91.2700(10)
_cell_angle_beta                 103.5970(10)
_cell_angle_gamma                99.0700(10)
_cell_volume                     2369.89(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9899
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      27.70

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             860
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9766
_exptl_absorpt_correction_T_max  0.9865
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            41380
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.63
_diffrn_reflns_theta_max         28.10
_reflns_number_total             11426
_reflns_number_gt                7201
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0815P)²+1.4045P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11426
_refine_ls_number_parameters     531
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1103
_refine_ls_R_factor_gt           0.0633
_refine_ls_wR_factor_ref         0.1879
_refine_ls_wR_factor_gt          0.1578
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_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
C1 C 0.82606(17) 0.67959(14) 0.21659(11) 0.0256(4) Uani 1 1 d . . .
C2 C 0.98608(17) 0.64551(15) 0.31766(11) 0.0257(4) Uani 1 1 d . . .
H2 H 1.0355 0.6063 0.3547 0.031 Uiso 1 1 calc R . .
C3 C 1.01149(16) 0.75359(14) 0.30610(10) 0.0225(4) Uani 1 1 d . . .
C4 C 0.81287(17) 0.49544(15) 0.25882(11) 0.0274(4) Uani 1 1 d . . .
C5 C 0.74904(18) 0.45966(15) 0.31607(12) 0.0291(4) Uani 1 1 d . . .
C6 C 0.68792(19) 0.35391(16) 0.30718(13) 0.0354(5) Uani 1 1 d . . .
H6 H 0.6431 0.3282 0.3450 0.042 Uiso 1 1 calc R . .
C7 C 0.6912(2) 0.28595(17) 0.24465(14) 0.0403(5) Uani 1 1 d . . .
H7 H 0.6477 0.2146 0.2391 0.048 Uiso 1 1 calc R . .
C8 C 0.7576(2) 0.32145(17) 0.19017(14) 0.0404(5) Uani 1 1 d . . .
H8 H 0.7606 0.2736 0.1478 0.048 Uiso 1 1 calc R . .
C9 C 0.82046(19) 0.42626(16) 0.19592(12) 0.0324(4) Uani 1 1 d . . .
C10 C 0.7459(2) 0.53104(17) 0.38708(12) 0.0344(5) Uani 1 1 d . . .
H10 H 0.7877 0.6048 0.3805 0.041 Uiso 1 1 calc R . .
C11 C 0.8171(3) 0.4924(2) 0.46437(14) 0.0501(6) Uani 1 1 d . . .
H11A H 0.8171 0.5410 0.5092 0.075 Uiso 1 1 calc R . .
H11B H 0.9023 0.4910 0.4613 0.075 Uiso 1 1 calc R . .
H11C H 0.7777 0.4201 0.4723 0.075 Uiso 1 1 calc R . .
C12 C 0.6148(2) 0.5380(2) 0.39186(18) 0.0585(7) Uani 1 1 d . . .
H12A H 0.5696 0.5616 0.3414 0.088 Uiso 1 1 calc R . .
H12B H 0.6169 0.5894 0.4356 0.088 Uiso 1 1 calc R . .
H12C H 0.5734 0.4674 0.4017 0.088 Uiso 1 1 calc R . .
C13 C 0.8948(2) 0.46285(17) 0.13592(13) 0.0401(5) Uani 1 1 d . . .
H13 H 0.9402 0.5369 0.1540 0.048 Uiso 1 1 calc R . .
C14 C 0.8116(3) 0.4680(3) 0.05384(16) 0.0682(8) Uani 1 1 d . . .
H14A H 0.7648 0.3966 0.0350 0.102 Uiso 1 1 calc R . .
H14B H 0.8620 0.4933 0.0167 0.102 Uiso 1 1 calc R . .
H14C H 0.7542 0.5176 0.0567 0.102 Uiso 1 1 calc R . .
C15 C 0.9908(3) 0.3912(2) 0.1329(2) 0.0627(8) Uani 1 1 d . . .
H15A H 0.9488 0.3179 0.1152 0.094 Uiso 1 1 calc R . .
H15B H 1.0455 0.3914 0.1861 0.094 Uiso 1 1 calc R . .
H15C H 1.0396 0.4183 0.0953 0.094 Uiso 1 1 calc R . .
C16 C 0.90102(17) 0.86924(14) 0.20448(10) 0.0229(4) Uani 1 1 d . . .
C17 C 0.97814(18) 0.90180(15) 0.15345(11) 0.0274(4) Uani 1 1 d . . .
C18 C 0.9597(2) 0.99041(16) 0.10831(12) 0.0335(5) Uani 1 1 d . . .
H18 H 1.0130 1.0146 0.0749 0.040 Uiso 1 1 calc R . .
C19 C 0.8620(2) 1.04279(16) 0.11300(12) 0.0342(5) Uani 1 1 d . . .
H19 H 0.8491 1.1029 0.0821 0.041 Uiso 1 1 calc R . .
C20 C 0.78413(19) 1.01025(15) 0.16085(11) 0.0299(4) Uani 1 1 d . . .
H20 H 0.7188 1.0488 0.1616 0.036 Uiso 1 1 calc R . .
C21 C 0.79601(17) 0.92013(14) 0.21045(10) 0.0238(4) Uani 1 1 d . . .
C22 C 1.0744(2) 0.83506(17) 0.14136(12) 0.0355(5) Uani 1 1 d . . .
H22 H 1.0988 0.7962 0.1909 0.043 Uiso 1 1 calc R . .
C23 C 1.1915(2) 0.9025(2) 0.12722(16) 0.0513(6) Uani 1 1 d . . .
H23A H 1.2525 0.8562 0.1248 0.077 Uiso 1 1 calc R . .
H23B H 1.2258 0.9573 0.1711 0.077 Uiso 1 1 calc R . .
H23C H 1.1712 0.9371 0.0767 0.077 Uiso 1 1 calc R . .
C24 C 1.0184(3) 0.7515(2) 0.07207(16) 0.0537(7) Uani 1 1 d . . .
H24A H 0.9437 0.7085 0.0814 0.080 Uiso 1 1 calc R . .
H24B H 1.0784 0.7048 0.0680 0.080 Uiso 1 1 calc R . .
H24C H 0.9974 0.7875 0.0223 0.080 Uiso 1 1 calc R . .
C25 C 0.70971(17) 0.88668(15) 0.25540(11) 0.0276(4) Uani 1 1 d . . .
C26 C 0.7401(2) 0.83205(17) 0.33280(12) 0.0340(5) Uani 1 1 d . . .
H26A H 0.8266 0.8219 0.3446 0.051 Uiso 1 1 calc R . .
H26B H 0.6865 0.7623 0.3279 0.051 Uiso 1 1 calc R . .
H26C H 0.7271 0.8766 0.3762 0.051 Uiso 1 1 calc R . .
C27 C 0.60199(19) 0.94578(17) 0.25066(14) 0.0372(5) Uani 1 1 d . . .
H27A H 0.6316 1.0164 0.2790 0.056 Uiso 1 1 calc R . .
H27B H 0.5411 0.9047 0.2753 0.056 Uiso 1 1 calc R . .
H27C H 0.5636 0.9545 0.1946 0.056 Uiso 1 1 calc R . .
C28 C 1.20324(17) 0.80204(15) 0.39591(11) 0.0252(4) Uani 1 1 d . . .
H28 H 1.1702 0.7426 0.4261 0.030 Uiso 1 1 calc R . .
C29 C 1.29051(19) 0.76063(19) 0.35162(13) 0.0384(5) Uani 1 1 d . . .
H29A H 1.2448 0.6979 0.3158 0.046 Uiso 1 1 calc R . .
H29B H 1.3185 0.8170 0.3181 0.046 Uiso 1 1 calc R . .
C30 C 1.4030(2) 0.7284(2) 0.40745(17) 0.0553(7) Uani 1 1 d . . .
H30A H 1.3763 0.6663 0.4367 0.066 Uiso 1 1 calc R . .
H30B H 1.4586 0.7066 0.3758 0.066 Uiso 1 1 calc R . .
C31 C 1.4722(2) 0.8200(2) 0.46650(17) 0.0576(7) Uani 1 1 d . . .
H31A H 1.5074 0.8790 0.4377 0.069 Uiso 1 1 calc R . .
H31B H 1.5413 0.7956 0.5044 0.069 Uiso 1 1 calc R . .
C32 C 1.3877(2) 0.8608(2) 0.51216(14) 0.0453(6) Uani 1 1 d . . .
H32A H 1.4339 0.9234 0.5480 0.054 Uiso 1 1 calc R . .
H32B H 1.3598 0.8042 0.5456 0.054 Uiso 1 1 calc R . .
C33 C 1.27558(19) 0.89308(17) 0.45557(12) 0.0334(4) Uani 1 1 d . . .
H33A H 1.2206 0.9163 0.4872 0.040 Uiso 1 1 calc R . .
H33B H 1.3034 0.9547 0.4262 0.040 Uiso 1 1 calc R . .
C34 C 0.6939(3) 0.7780(3) 0.00250(18) 0.0803(10) Uani 1 1 d . . .
H34A H 0.7646 0.8324 0.0307 0.096 Uiso 1 1 calc R . .
H34B H 0.7253 0.7118 -0.0079 0.096 Uiso 1 1 calc R . .
C35 C 0.6330(4) 0.8162(4) -0.0705(2) 0.1033(13) Uani 1 1 d . . .
H35A H 0.5840 0.7566 -0.1083 0.124 Uiso 1 1 calc R . .
H35B H 0.6923 0.8596 -0.0960 0.124 Uiso 1 1 calc R . .
C36 C 0.5540(5) 0.8813(3) -0.0432(2) 0.0980(14) Uani 1 1 d . . .
H36A H 0.4836 0.8909 -0.0874 0.118 Uiso 1 1 calc R . .
H36B H 0.6009 0.9526 -0.0212 0.118 Uiso 1 1 calc R . .
C37 C 0.5099(3) 0.8186(4) 0.0208(2) 0.0955(13) Uani 1 1 d . . .
H37A H 0.5004 0.8673 0.0637 0.115 Uiso 1 1 calc R . .
H37B H 0.4297 0.7717 -0.0018 0.115 Uiso 1 1 calc R . .
C38 C 0.3973(2) 0.6615(2) 0.18298(19) 0.0569(7) Uani 1 1 d . . .
H38A H 0.3584 0.6953 0.1345 0.068 Uiso 1 1 calc R . .
H38B H 0.4091 0.7121 0.2297 0.068 Uiso 1 1 calc R . .
C39 C 0.3181(3) 0.5598(2) 0.1925(2) 0.0769(10) Uani 1 1 d . . .
H39A H 0.3204 0.5499 0.2495 0.092 Uiso 1 1 calc R . .
H39B H 0.2315 0.5588 0.1629 0.092 Uiso 1 1 calc R . .
C40 C 0.3719(3) 0.4753(2) 0.1588(2) 0.0740(9) Uani 1 1 d . . .
H40A H 0.3134 0.4392 0.1101 0.089 Uiso 1 1 calc R . .
H40B H 0.3909 0.4210 0.1982 0.089 Uiso 1 1 calc R . .
C41 C 0.4875(3) 0.5305(2) 0.13934(18) 0.0574(7) Uani 1 1 d . . .
H41A H 0.5571 0.4922 0.1604 0.069 Uiso 1 1 calc R . .
H41B H 0.4761 0.5334 0.0809 0.069 Uiso 1 1 calc R . .
C42 C 1.0903(2) 1.1176(2) 0.45593(14) 0.0504(6) Uani 1 1 d . . .
H42A H 1.1756 1.1420 0.4507 0.060 Uiso 1 1 calc R . .
H42B H 1.0926 1.0624 0.4957 0.060 Uiso 1 1 calc R . .
C43 C 1.0389(2) 1.2094(2) 0.48213(15) 0.0502(6) Uani 1 1 d . . .
H43A H 1.1038 1.2735 0.4976 0.060 Uiso 1 1 calc R . .
H43B H 1.0026 1.1916 0.5281 0.060 Uiso 1 1 calc R . .
C44 C 0.9401(2) 1.2287(2) 0.40990(14) 0.0479(6) Uani 1 1 d . . .
H44A H 0.8694 1.2519 0.4262 0.058 Uiso 1 1 calc R . .
H44B H 0.9738 1.2834 0.3772 0.058 Uiso 1 1 calc R . .
C45 C 0.9026(2) 1.12084(19) 0.36518(13) 0.0411(5) Uani 1 1 d . . .
H45A H 0.8369 1.0762 0.3847 0.049 Uiso 1 1 calc R . .
H45B H 0.8722 1.1285 0.3073 0.049 Uiso 1 1 calc R . .
C46 C 1.3294(2) 1.1201(3) 0.3063(2) 0.0683(9) Uani 1 1 d . . .
H46A H 1.3653 1.0880 0.2663 0.082 Uiso 1 1 calc R . .
H46B H 1.3619 1.0922 0.3588 0.082 Uiso 1 1 calc R . .
C47 C 1.3618(3) 1.2400(3) 0.3106(3) 0.1132(17) Uani 1 1 d . . .
H47A H 1.4041 1.2637 0.2684 0.136 Uiso 1 1 calc R . .
H47B H 1.4165 1.2669 0.3632 0.136 Uiso 1 1 calc R . .
C48 C 1.2387(4) 1.2804(3) 0.2983(3) 0.1006(13) Uani 1 1 d . . .
H48A H 1.2178 1.2943 0.3498 0.121 Uiso 1 1 calc R . .
H48B H 1.2389 1.3461 0.2684 0.121 Uiso 1 1 calc R . .
C49 C 1.1517(2) 1.1864(2) 0.24999(17) 0.0522(6) Uani 1 1 d . . .
H49A H 1.0661 1.1863 0.2547 0.063 Uiso 1 1 calc R . .
H49B H 1.1533 1.1884 0.1930 0.063 Uiso 1 1 calc R . .
N1 N 0.87254(14) 0.60484(12) 0.26375(9) 0.0256(3) Uani 1 1 d . . .
N2 N 0.91365(14) 0.76952(12) 0.24208(8) 0.0224(3) Uani 1 1 d . . .
N3 N 1.09954(14) 0.83599(12) 0.34072(9) 0.0238(3) Uani 1 1 d . . .
O1 O 0.60426(17) 0.75665(14) 0.05040(10) 0.0543(5) Uani 1 1 d . . .
O2 O 0.51127(14) 0.63608(13) 0.17647(11) 0.0482(4) Uani 1 1 d . . .
O3 O 1.01268(14) 1.07416(12) 0.38060(9) 0.0414(4) Uani 1 1 d . . .
O4 O 1.19760(14) 1.09426(13) 0.28395(10) 0.0464(4) Uani 1 1 d . . .
Li1 Li 0.6581(3) 0.7336(3) 0.1657(2) 0.0375(8) Uani 1 1 d . . .
Li2 Li 1.0740(3) 0.9800(3) 0.3123(2) 0.0326(7) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.352(2) . ?
C1 N2 1.375(2) . ?
C1 Li1 2.121(4) . ?
C2 C3 1.383(3) . ?
C2 N1 1.410(2) . ?
C2 H2 0.9500 . ?
C3 N3 1.343(2) . ?
C3 N2 1.411(2) . ?
C4 C5 1.399(3) . ?
C4 C9 1.408(3) . ?
C4 N1 1.434(2) . ?
C5 C6 1.395(3) . ?
C5 C10 1.518(3) . ?
C6 C7 1.377(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.376(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.394(3) . ?
C8 H8 0.9500 . ?
C9 C13 1.518(3) . ?
C10 C12 1.519(3) . ?
C10 C11 1.523(3) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.515(4) . ?
C13 C15 1.530(3) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.404(3) . ?
C16 N2 1.445(2) . ?
C16 C21 1.460(2) . ?
C16 Li2 2.563(4) . ?
C17 C18 1.396(3) . ?
C17 C22 1.527(3) . ?
C18 C19 1.392(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.368(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.447(3) . ?
C20 H20 0.9500 . ?
C21 C25 1.405(3) . ?
C21 Li1 2.608(4) . ?
C22 C24 1.527(3) . ?
C22 C23 1.531(3) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.511(3) . ?
C25 C27 1.514(3) . ?
C25 Li1 2.364(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 N3 1.456(2) . ?
C28 C33 1.522(3) . ?
C28 C29 1.527(3) . ?
C28 H28 1.0000 . ?
C29 C30 1.522(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.512(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.514(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.526(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.422(5) . ?
C34 O1 1.450(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.452(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.508(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 O1 1.429(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 O2 1.405(3) . ?
C38 C39 1.485(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.482(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.496(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 O2 1.428(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 O3 1.430(3) . ?
C42 C43 1.486(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.519(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.504(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 O3 1.432(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 O4 1.430(3) . ?
C46 C47 1.502(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.528(6) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.511(4) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 O4 1.433(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
N3 Li2 1.948(4) . ?
O1 Li1 1.982(4) . ?
O2 Li1 1.956(4) . ?
O3 Li2 1.970(4) . ?
O4 Li2 2.000(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 102.51(15) . . ?
N1 C1 Li1 142.09(18) . . ?
N2 C1 Li1 106.65(15) . . ?
C3 C2 N1 106.67(15) . . ?
C3 C2 H2 126.7 . . ?
N1 C2 H2 126.7 . . ?
N3 C3 C2 135.61(17) . . ?
N3 C3 N2 120.56(15) . . ?
C2 C3 N2 103.83(15) . . ?
C5 C4 C9 121.48(18) . . ?
C5 C4 N1 119.81(17) . . ?
C9 C4 N1 118.71(17) . . ?
C6 C5 C4 117.96(18) . . ?
C6 C5 C10 119.64(19) . . ?
C4 C5 C10 122.39(17) . . ?
C7 C6 C5 121.3(2) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C8 C7 C6 120.0(2) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 121.3(2) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C8 C9 C4 117.9(2) . . ?
C8 C9 C13 120.24(18) . . ?
C4 C9 C13 121.87(18) . . ?
C5 C10 C12 112.14(19) . . ?
C5 C10 C11 110.60(18) . . ?
C12 C10 C11 110.3(2) . . ?
C5 C10 H10 107.9 . . ?
C12 C10 H10 107.9 . . ?
C11 C10 H10 107.9 . . ?
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 . . ?
C14 C13 C9 111.3(2) . . ?
C14 C13 C15 111.0(2) . . ?
C9 C13 C15 111.2(2) . . ?
C14 C13 H13 107.7 . . ?
C9 C13 H13 107.7 . . ?
C15 C13 H13 107.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N2 117.58(16) . . ?
C17 C16 C21 123.33(16) . . ?
N2 C16 C21 118.20(16) . . ?
C17 C16 Li2 84.31(14) . . ?
N2 C16 Li2 93.98(12) . . ?
C21 C16 Li2 101.05(13) . . ?
C18 C17 C16 119.80(18) . . ?
C18 C17 C22 119.64(17) . . ?
C16 C17 C22 120.34(17) . . ?
C19 C18 C17 118.96(19) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C20 C19 C18 121.88(18) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
C19 C20 C21 123.46(18) . . ?
C19 C20 H20 118.3 . . ?
C21 C20 H20 118.3 . . ?
C25 C21 C20 121.14(17) . . ?
C25 C21 C16 126.30(16) . . ?
C20 C21 C16 112.51(16) . . ?
C25 C21 Li1 64.21(13) . . ?
C20 C21 Li1 121.27(14) . . ?
C16 C21 Li1 87.01(13) . . ?
C24 C22 C17 110.11(18) . . ?
C24 C22 C23 109.77(19) . . ?
C17 C22 C23 113.30(18) . . ?
C24 C22 H22 107.8 . . ?
C17 C22 H22 107.8 . . ?
C23 C22 H22 107.8 . . ?
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 . . ?
C21 C25 C26 123.79(17) . . ?
C21 C25 C27 118.95(17) . . ?
C26 C25 C27 111.91(17) . . ?
C21 C25 Li1 83.44(14) . . ?
C26 C25 Li1 98.81(15) . . ?
C27 C25 Li1 112.16(15) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 C33 111.31(15) . . ?
N3 C28 C29 111.36(15) . . ?
C33 C28 C29 109.07(16) . . ?
N3 C28 H28 108.3 . . ?
C33 C28 H28 108.3 . . ?
C29 C28 H28 108.3 . . ?
C30 C29 C28 113.00(19) . . ?
C30 C29 H29A 109.0 . . ?
C28 C29 H29A 109.0 . . ?
C30 C29 H29B 109.0 . . ?
C28 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C31 C30 C29 111.0(2) . . ?
C31 C30 H30A 109.4 . . ?
C29 C30 H30A 109.4 . . ?
C31 C30 H30B 109.4 . . ?
C29 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C30 C31 C32 111.0(2) . . ?
C30 C31 H31A 109.4 . . ?
C32 C31 H31A 109.4 . . ?
C30 C31 H31B 109.4 . . ?
C32 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C31 C32 C33 111.20(19) . . ?
C31 C32 H32A 109.4 . . ?
C33 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
C33 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C28 C33 C32 112.36(17) . . ?
C28 C33 H33A 109.1 . . ?
C32 C33 H33A 109.1 . . ?
C28 C33 H33B 109.1 . . ?
C32 C33 H33B 109.1 . . ?
H33A C33 H33B 107.9 . . ?
C35 C34 O1 107.2(3) . . ?
C35 C34 H34A 110.3 . . ?
O1 C34 H34A 110.3 . . ?
C35 C34 H34B 110.3 . . ?
O1 C34 H34B 110.3 . . ?
H34A C34 H34B 108.5 . . ?
C34 C35 C36 101.4(3) . . ?
C34 C35 H35A 111.5 . . ?
C36 C35 H35A 111.5 . . ?
C34 C35 H35B 111.5 . . ?
C36 C35 H35B 111.5 . . ?
H35A C35 H35B 109.3 . . ?
C35 C36 C37 104.2(3) . . ?
C35 C36 H36A 110.9 . . ?
C37 C36 H36A 110.9 . . ?
C35 C36 H36B 110.9 . . ?
C37 C36 H36B 110.9 . . ?
H36A C36 H36B 108.9 . . ?
O1 C37 C36 104.5(3) . . ?
O1 C37 H37A 110.9 . . ?
C36 C37 H37A 110.9 . . ?
O1 C37 H37B 110.9 . . ?
C36 C37 H37B 110.9 . . ?
H37A C37 H37B 108.9 . . ?
O2 C38 C39 107.1(2) . . ?
O2 C38 H38A 110.3 . . ?
C39 C38 H38A 110.3 . . ?
O2 C38 H38B 110.3 . . ?
C39 C38 H38B 110.3 . . ?
H38A C38 H38B 108.5 . . ?
C40 C39 C38 104.6(3) . . ?
C40 C39 H39A 110.8 . . ?
C38 C39 H39A 110.8 . . ?
C40 C39 H39B 110.8 . . ?
C38 C39 H39B 110.8 . . ?
H39A C39 H39B 108.9 . . ?
C39 C40 C41 106.3(2) . . ?
C39 C40 H40A 110.5 . . ?
C41 C40 H40A 110.5 . . ?
C39 C40 H40B 110.5 . . ?
C41 C40 H40B 110.5 . . ?
H40A C40 H40B 108.7 . . ?
O2 C41 C40 106.0(2) . . ?
O2 C41 H41A 110.5 . . ?
C40 C41 H41A 110.5 . . ?
O2 C41 H41B 110.5 . . ?
C40 C41 H41B 110.5 . . ?
H41A C41 H41B 108.7 . . ?
O3 C42 C43 107.94(19) . . ?
O3 C42 H42A 110.1 . . ?
C43 C42 H42A 110.1 . . ?
O3 C42 H42B 110.1 . . ?
C43 C42 H42B 110.1 . . ?
H42A C42 H42B 108.4 . . ?
C42 C43 C44 104.70(19) . . ?
C42 C43 H43A 110.8 . . ?
C44 C43 H43A 110.8 . . ?
C42 C43 H43B 110.8 . . ?
C44 C43 H43B 110.8 . . ?
H43A C43 H43B 108.9 . . ?
C45 C44 C43 103.13(18) . . ?
C45 C44 H44A 111.1 . . ?
C43 C44 H44A 111.1 . . ?
C45 C44 H44B 111.1 . . ?
C43 C44 H44B 111.1 . . ?
H44A C44 H44B 109.1 . . ?
O3 C45 C44 104.93(17) . . ?
O3 C45 H45A 110.8 . . ?
C44 C45 H45A 110.8 . . ?
O3 C45 H45B 110.8 . . ?
C44 C45 H45B 110.8 . . ?
H45A C45 H45B 108.8 . . ?
O4 C46 C47 106.9(3) . . ?
O4 C46 H46A 110.3 . . ?
C47 C46 H46A 110.3 . . ?
O4 C46 H46B 110.3 . . ?
C47 C46 H46B 110.3 . . ?
H46A C46 H46B 108.6 . . ?
C46 C47 C48 105.3(3) . . ?
C46 C47 H47A 110.7 . . ?
C48 C47 H47A 110.7 . . ?
C46 C47 H47B 110.7 . . ?
C48 C47 H47B 110.7 . . ?
H47A C47 H47B 108.8 . . ?
C49 C48 C47 100.8(3) . . ?
C49 C48 H48A 111.6 . . ?
C47 C48 H48A 111.6 . . ?
C49 C48 H48B 111.6 . . ?
C47 C48 H48B 111.6 . . ?
H48A C48 H48B 109.4 . . ?
O4 C49 C48 104.4(2) . . ?
O4 C49 H49A 110.9 . . ?
C48 C49 H49A 110.9 . . ?
O4 C49 H49B 110.9 . . ?
C48 C49 H49B 110.9 . . ?
H49A C49 H49B 108.9 . . ?
C1 N1 C2 112.95(15) . . ?
C1 N1 C4 123.38(15) . . ?
C2 N1 C4 123.67(15) . . ?
C1 N2 C3 113.92(15) . . ?
C1 N2 C16 120.59(15) . . ?
C3 N2 C16 125.49(15) . . ?
C3 N3 C28 112.80(15) . . ?
C3 N3 Li2 118.02(16) . . ?
C28 N3 Li2 129.17(16) . . ?
C37 O1 C34 106.6(2) . . ?
C37 O1 Li1 121.6(2) . . ?
C34 O1 Li1 120.6(2) . . ?
C38 O2 C41 107.24(19) . . ?
C38 O2 Li1 128.08(18) . . ?
C41 O2 Li1 118.36(19) . . ?
C42 O3 C45 108.93(16) . . ?
C42 O3 Li2 119.78(17) . . ?
C45 O3 Li2 130.86(16) . . ?
C46 O4 C49 107.5(2) . . ?
C46 O4 Li2 134.03(19) . . ?
C49 O4 Li2 116.49(17) . . ?
O2 Li1 O1 98.47(17) . . ?
O2 Li1 C1 113.60(18) . . ?
O1 Li1 C1 122.8(2) . . ?
O2 Li1 C25 113.48(19) . . ?
O1 Li1 C25 117.26(18) . . ?
C1 Li1 C25 92.29(14) . . ?
O2 Li1 C21 145.4(2) . . ?
O1 Li1 C21 97.84(15) . . ?
C1 Li1 C21 81.88(13) . . ?
C25 Li1 C21 32.35(8) . . ?
N3 Li2 O3 121.68(19) . . ?
N3 Li2 O4 126.32(19) . . ?
O3 Li2 O4 96.06(16) . . ?
N3 Li2 C16 79.88(13) . . ?
O3 Li2 C16 113.05(16) . . ?
O4 Li2 C16 121.34(17) . . ?

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 C2 C3 N3 175.7(2) . . . . ?
N1 C2 C3 N2 -3.21(18) . . . . ?
C9 C4 C5 C6 -2.8(3) . . . . ?
N1 C4 C5 C6 177.33(17) . . . . ?
C9 C4 C5 C10 176.37(18) . . . . ?
N1 C4 C5 C10 -3.5(3) . . . . ?
C4 C5 C6 C7 0.8(3) . . . . ?
C10 C5 C6 C7 -178.39(19) . . . . ?
C5 C6 C7 C8 1.2(3) . . . . ?
C6 C7 C8 C9 -1.2(3) . . . . ?
C7 C8 C9 C4 -0.7(3) . . . . ?
C7 C8 C9 C13 178.9(2) . . . . ?
C5 C4 C9 C8 2.8(3) . . . . ?
N1 C4 C9 C8 -177.36(18) . . . . ?
C5 C4 C9 C13 -176.89(18) . . . . ?
N1 C4 C9 C13 3.0(3) . . . . ?
C6 C5 C10 C12 -56.3(3) . . . . ?
C4 C5 C10 C12 124.6(2) . . . . ?
C6 C5 C10 C11 67.3(3) . . . . ?
C4 C5 C10 C11 -111.8(2) . . . . ?
C8 C9 C13 C14 68.6(3) . . . . ?
C4 C9 C13 C14 -111.7(2) . . . . ?
C8 C9 C13 C15 -55.7(3) . . . . ?
C4 C9 C13 C15 124.0(2) . . . . ?
N2 C16 C17 C18 172.32(17) . . . . ?
C21 C16 C17 C18 3.3(3) . . . . ?
Li2 C16 C17 C18 -96.16(19) . . . . ?
N2 C16 C17 C22 -2.2(3) . . . . ?
C21 C16 C17 C22 -171.13(17) . . . . ?
Li2 C16 C17 C22 89.37(18) . . . . ?
C16 C17 C18 C19 -2.1(3) . . . . ?
C22 C17 C18 C19 172.45(18) . . . . ?
C17 C18 C19 C20 0.3(3) . . . . ?
C18 C19 C20 C21 0.2(3) . . . . ?
C19 C20 C21 C25 -176.70(18) . . . . ?
C19 C20 C21 C16 0.8(3) . . . . ?
C19 C20 C21 Li1 -99.9(2) . . . . ?
C17 C16 C21 C25 174.77(18) . . . . ?
N2 C16 C21 C25 5.9(3) . . . . ?
Li2 C16 C21 C25 -94.8(2) . . . . ?
C17 C16 C21 C20 -2.6(2) . . . . ?
N2 C16 C21 C20 -171.52(15) . . . . ?
Li2 C16 C21 C20 87.82(16) . . . . ?
C17 C16 C21 Li1 120.15(18) . . . . ?
N2 C16 C21 Li1 -48.77(16) . . . . ?
Li2 C16 C21 Li1 -149.42(13) . . . . ?
C18 C17 C22 C24 -85.0(2) . . . . ?
C16 C17 C22 C24 89.5(2) . . . . ?
C18 C17 C22 C23 38.4(3) . . . . ?
C16 C17 C22 C23 -147.12(19) . . . . ?
C20 C21 C25 C26 -151.34(18) . . . . ?
C16 C21 C25 C26 31.5(3) . . . . ?
Li1 C21 C25 C26 96.2(2) . . . . ?
C20 C21 C25 C27 0.7(3) . . . . ?
C16 C21 C25 C27 -176.47(17) . . . . ?
Li1 C21 C25 C27 -111.74(19) . . . . ?
C20 C21 C25 Li1 112.43(18) . . . . ?
C16 C21 C25 Li1 -64.73(19) . . . . ?
N3 C28 C29 C30 177.71(19) . . . . ?
C33 C28 C29 C30 54.5(2) . . . . ?
C28 C29 C30 C31 -55.6(3) . . . . ?
C29 C30 C31 C32 55.1(3) . . . . ?
C30 C31 C32 C33 -55.7(3) . . . . ?
N3 C28 C33 C32 -177.82(17) . . . . ?
C29 C28 C33 C32 -54.6(2) . . . . ?
C31 C32 C33 C28 56.4(3) . . . . ?
O1 C34 C35 C36 37.7(4) . . . . ?
C34 C35 C36 C37 -38.7(5) . . . . ?
C35 C36 C37 O1 26.2(4) . . . . ?
O2 C38 C39 C40 -22.3(4) . . . . ?
C38 C39 C40 C41 5.9(4) . . . . ?
C39 C40 C41 O2 12.0(4) . . . . ?
O3 C42 C43 C44 -10.1(3) . . . . ?
C42 C43 C44 C45 25.7(3) . . . . ?
C43 C44 C45 O3 -32.4(3) . . . . ?
O4 C46 C47 C48 6.3(4) . . . . ?
C46 C47 C48 C49 -26.6(4) . . . . ?
C47 C48 C49 O4 38.1(4) . . . . ?
N2 C1 N1 C2 0.0(2) . . . . ?
Li1 C1 N1 C2 -139.7(2) . . . . ?
N2 C1 N1 C4 -179.48(16) . . . . ?
Li1 C1 N1 C4 40.8(3) . . . . ?
C3 C2 N1 C1 2.1(2) . . . . ?
C3 C2 N1 C4 -178.36(16) . . . . ?
C5 C4 N1 C1 -103.2(2) . . . . ?
C9 C4 N1 C1 76.9(2) . . . . ?
C5 C4 N1 C2 77.3(2) . . . . ?
C9 C4 N1 C2 -102.6(2) . . . . ?
N1 C1 N2 C3 -2.2(2) . . . . ?
Li1 C1 N2 C3 153.26(16) . . . . ?
N1 C1 N2 C16 178.07(15) . . . . ?
Li1 C1 N2 C16 -26.4(2) . . . . ?
N3 C3 N2 C1 -175.57(16) . . . . ?
C2 C3 N2 C1 3.5(2) . . . . ?
N3 C3 N2 C16 4.1(3) . . . . ?
C2 C3 N2 C16 -176.78(16) . . . . ?
C17 C16 N2 C1 -105.9(2) . . . . ?
C21 C16 N2 C1 63.7(2) . . . . ?
Li2 C16 N2 C1 168.49(16) . . . . ?
C17 C16 N2 C3 74.5(2) . . . . ?
C21 C16 N2 C3 -115.97(19) . . . . ?
Li2 C16 N2 C3 -11.18(19) . . . . ?
C2 C3 N3 C28 11.1(3) . . . . ?
N2 C3 N3 C28 -170.14(15) . . . . ?
C2 C3 N3 Li2 -168.9(2) . . . . ?
N2 C3 N3 Li2 9.9(2) . . . . ?
C33 C28 N3 C3 -158.81(16) . . . . ?
C29 C28 N3 C3 79.2(2) . . . . ?
C33 C28 N3 Li2 21.2(3) . . . . ?
C29 C28 N3 Li2 -100.8(2) . . . . ?
C36 C37 O1 C34 -3.2(4) . . . . ?
C36 C37 O1 Li1 140.7(3) . . . . ?
C35 C34 O1 C37 -21.7(4) . . . . ?
C35 C34 O1 Li1 -166.0(3) . . . . ?
C39 C38 O2 C41 30.8(3) . . . . ?
C39 C38 O2 Li1 -178.2(2) . . . . ?
C40 C41 O2 C38 -26.5(3) . . . . ?
C40 C41 O2 Li1 179.2(2) . . . . ?
C43 C42 O3 C45 -10.7(3) . . . . ?
C43 C42 O3 Li2 162.5(2) . . . . ?
C44 C45 O3 C42 27.3(3) . . . . ?
C44 C45 O3 Li2 -144.9(2) . . . . ?
C47 C46 O4 C49 18.5(4) . . . . ?
C47 C46 O4 Li2 -144.5(3) . . . . ?
C48 C49 O4 C46 -36.2(3) . . . . ?
C48 C49 O4 Li2 130.2(3) . . . . ?
C38 O2 Li1 O1 -78.7(3) . . . . ?
C41 O2 Li1 O1 69.6(2) . . . . ?
C38 O2 Li1 C1 149.7(2) . . . . ?
C41 O2 Li1 C1 -62.0(3) . . . . ?
C38 O2 Li1 C25 46.0(3) . . . . ?
C41 O2 Li1 C25 -165.71(19) . . . . ?
C38 O2 Li1 C21 38.5(4) . . . . ?
C41 O2 Li1 C21 -173.2(3) . . . . ?
C37 O1 Li1 O2 71.5(3) . . . . ?
C34 O1 Li1 O2 -149.5(2) . . . . ?
C37 O1 Li1 C1 -163.2(3) . . . . ?
C34 O1 Li1 C1 -24.2(3) . . . . ?
C37 O1 Li1 C25 -50.5(3) . . . . ?
C34 O1 Li1 C25 88.5(3) . . . . ?
C37 O1 Li1 C21 -77.8(3) . . . . ?
C34 O1 Li1 C21 61.2(3) . . . . ?
N1 C1 Li1 O2 -10.8(4) . . . . ?
N2 C1 Li1 O2 -149.52(18) . . . . ?
N1 C1 Li1 O1 -129.0(3) . . . . ?
N2 C1 Li1 O1 92.2(2) . . . . ?
N1 C1 Li1 C25 106.2(3) . . . . ?
N2 C1 Li1 C25 -32.60(18) . . . . ?
N1 C1 Li1 C21 136.9(2) . . . . ?
N2 C1 Li1 C21 -1.89(15) . . . . ?
C21 C25 Li1 O2 -172.08(19) . . . . ?
C26 C25 Li1 O2 64.6(2) . . . . ?
C27 C25 Li1 O2 -53.4(2) . . . . ?
C21 C25 Li1 O1 -58.2(2) . . . . ?
C26 C25 Li1 O1 178.51(19) . . . . ?
C27 C25 Li1 O1 60.4(3) . . . . ?
C21 C25 Li1 C1 70.90(15) . . . . ?
C26 C25 Li1 C1 -52.37(17) . . . . ?
C27 C25 Li1 C1 -170.46(16) . . . . ?
C26 C25 Li1 C21 -123.27(17) . . . . ?
C27 C25 Li1 C21 118.64(19) . . . . ?
C25 C21 Li1 O2 12.8(3) . . . . ?
C20 C21 Li1 O2 -99.4(3) . . . . ?
C16 C21 Li1 O2 146.0(3) . . . . ?
C25 C21 Li1 O1 130.29(19) . . . . ?
C20 C21 Li1 O1 18.0(2) . . . . ?
C16 C21 Li1 O1 -96.58(17) . . . . ?
C25 C21 Li1 C1 -107.49(16) . . . . ?
C20 C21 Li1 C1 140.27(17) . . . . ?
C16 C21 Li1 C1 25.64(14) . . . . ?
C20 C21 Li1 C25 -112.2(2) . . . . ?
C16 C21 Li1 C25 133.13(16) . . . . ?
C3 N3 Li2 O3 99.1(2) . . . . ?
C28 N3 Li2 O3 -80.9(3) . . . . ?
C3 N3 Li2 O4 -133.5(2) . . . . ?
C28 N3 Li2 O4 46.5(3) . . . . ?
C3 N3 Li2 C16 -11.84(18) . . . . ?
C28 N3 Li2 C16 168.18(16) . . . . ?
C42 O3 Li2 N3 70.2(3) . . . . ?
C45 O3 Li2 N3 -118.3(2) . . . . ?
C42 O3 Li2 O4 -69.8(2) . . . . ?
C45 O3 Li2 O4 101.8(2) . . . . ?
C42 O3 Li2 C16 162.36(19) . . . . ?
C45 O3 Li2 C16 -26.1(3) . . . . ?
C46 O4 Li2 N3 -30.1(4) . . . . ?
C49 O4 Li2 N3 168.1(2) . . . . ?
C46 O4 Li2 O3 107.1(3) . . . . ?
C49 O4 Li2 O3 -54.7(2) . . . . ?
C46 O4 Li2 C16 -131.1(3) . . . . ?
C49 O4 Li2 C16 67.0(2) . . . . ?
C17 C16 Li2 N3 -105.96(15) . . . . ?
N2 C16 Li2 N3 11.39(14) . . . . ?
C21 C16 Li2 N3 131.14(14) . . . . ?
C17 C16 Li2 O3 133.78(18) . . . . ?
N2 C16 Li2 O3 -108.86(17) . . . . ?
C21 C16 Li2 O3 10.9(2) . . . . ?
C17 C16 Li2 O4 20.6(2) . . . . ?
N2 C16 Li2 O4 137.96(18) . . . . ?
C21 C16 Li2 O4 -102.3(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        28.10
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.744
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.050
_database_code_depnum_ccdc_archive 'CCDC 1020248'
#######################################################################
#
#                 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_Complex5tBuPh

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C57 H87 Li2 N3 O5, C4 H8 O'
_chemical_formula_sum            'C61 H95 Li2 N3 O6'
_chemical_formula_weight         980.28

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'
O O 0.0106 0.0060 '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'

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

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

_cell_length_a                   10.8651(6)
_cell_length_b                   14.5756(9)
_cell_length_c                   20.5112(13)
_cell_angle_alpha                102.510(2)
_cell_angle_beta                 100.7460(10)
_cell_angle_gamma                106.6530(10)
_cell_volume                     2928.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5333
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      26.08

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1072
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9761
_exptl_absorpt_correction_T_max  0.9958
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  triumph
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            39956
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_av_sigmaI/netI    0.0988
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.52
_diffrn_reflns_theta_max         28.01
_reflns_number_total             14095
_reflns_number_gt                7027
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1023P)²+0.3888P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14095
_refine_ls_number_parameters     669
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1664
_refine_ls_R_factor_gt           0.0744
_refine_ls_wR_factor_ref         0.2164
_refine_ls_wR_factor_gt          0.1796
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.023
_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
C1 C 0.9526(2) 0.49405(17) 0.26261(12) 0.0228(5) Uani 1 1 d . C .
C2 C 0.9303(2) 0.40155(17) 0.33986(13) 0.0251(5) Uani 1 1 d . C .
H2 H 0.9240 0.3859 0.3820 0.030 Uiso 1 1 calc R . .
C3 C 0.9274(2) 0.33808(17) 0.28001(13) 0.0236(5) Uani 1 1 d . C .
C4 C 0.9544(2) 0.57920(17) 0.38230(13) 0.0274(6) Uani 1 1 d . C .
C5 C 1.0751(3) 0.6289(2) 0.43210(14) 0.0386(7) Uani 1 1 d . . .
C6 C 1.0807(4) 0.7073(2) 0.48660(16) 0.0569(9) Uani 1 1 d . . .
H6 H 1.1619 0.7424 0.5216 0.068 Uiso 1 1 calc R . .
C7 C 0.9715(4) 0.7348(2) 0.49058(18) 0.0653(11) Uani 1 1 d . . .
H7 H 0.9774 0.7883 0.5283 0.078 Uiso 1 1 calc R . .
C8 C 0.8525(4) 0.6851(2) 0.43991(19) 0.0564(9) Uani 1 1 d . . .
H8 H 0.7776 0.7053 0.4430 0.068 Uiso 1 1 calc R . .
C9 C 0.8409(3) 0.60558(19) 0.38427(16) 0.0396(7) Uani 1 1 d . . .
C10 C 1.1981(3) 0.6011(2) 0.42842(17) 0.0529(8) Uani 1 1 d . . .
H10 H 1.1749 0.5464 0.3845 0.064 Uiso 1 1 calc R . .
C11 C 1.2401(4) 0.5605(4) 0.4891(2) 0.0887(13) Uani 1 1 d . . .
H11A H 1.2596 0.6117 0.5330 0.133 Uiso 1 1 calc R . .
H11B H 1.3198 0.5431 0.4856 0.133 Uiso 1 1 calc R . .
H11C H 1.1676 0.5008 0.4872 0.133 Uiso 1 1 calc R . .
C12 C 1.3127(4) 0.6888(3) 0.4259(2) 0.0859(13) Uani 1 1 d . . .
H12A H 1.2860 0.7096 0.3847 0.129 Uiso 1 1 calc R . .
H12B H 1.3907 0.6684 0.4239 0.129 Uiso 1 1 calc R . .
H12C H 1.3351 0.7448 0.4675 0.129 Uiso 1 1 calc R . .
C13 C 0.7094(3) 0.5497(2) 0.32726(19) 0.0534(9) Uani 1 1 d . . .
H13 H 0.7345 0.5298 0.2832 0.064 Uiso 1 1 calc R . .
C14 C 0.6208(4) 0.6110(3) 0.3146(2) 0.0792(12) Uani 1 1 d . . .
H14A H 0.5468 0.5730 0.2732 0.119 Uiso 1 1 calc R . .
H14B H 0.6728 0.6736 0.3077 0.119 Uiso 1 1 calc R . .
H14C H 0.5854 0.6261 0.3547 0.119 Uiso 1 1 calc R . .
C15 C 0.6334(4) 0.4551(3) 0.3396(2) 0.0812(12) Uani 1 1 d . . .
H15A H 0.6922 0.4165 0.3478 0.122 Uiso 1 1 calc R . .
H15B H 0.5584 0.4158 0.2989 0.122 Uiso 1 1 calc R . .
H15C H 0.5997 0.4709 0.3802 0.122 Uiso 1 1 calc R . .
C16 C 0.9377(2) 0.35727(17) 0.16191(12) 0.0233(5) Uani 1 1 d . C .
C17 C 0.8179(2) 0.33015(17) 0.11258(13) 0.0245(5) Uani 1 1 d . . .
C18 C 0.8085(3) 0.28921(19) 0.04300(14) 0.0348(6) Uani 1 1 d . . .
H18 H 0.7278 0.2724 0.0084 0.042 Uiso 1 1 calc R . .
C19 C 0.9200(3) 0.27353(19) 0.02543(14) 0.0351(6) Uani 1 1 d . . .
H19 H 0.9142 0.2452 -0.0218 0.042 Uiso 1 1 calc R . .
C20 C 1.0368(2) 0.29743(19) 0.07364(14) 0.0334(6) Uani 1 1 d . . .
H20 H 1.1091 0.2840 0.0586 0.040 Uiso 1 1 calc R . .
C21 C 1.0571(2) 0.34190(17) 0.14610(13) 0.0280(6) Uani 1 1 d D C .
C22 C 0.6929(2) 0.33804(19) 0.13369(14) 0.0303(6) Uani 1 1 d . . .
H22 H 0.7215 0.3967 0.1757 0.036 Uiso 1 1 calc R . .
C23 C 0.5934(3) 0.3543(2) 0.07833(16) 0.0457(7) Uani 1 1 d . . .
H23A H 0.6403 0.4074 0.0605 0.069 Uiso 1 1 calc R . .
H23B H 0.5265 0.3737 0.0985 0.069 Uiso 1 1 calc R . .
H23C H 0.5494 0.2923 0.0404 0.069 Uiso 1 1 calc R . .
C24 C 0.6246(3) 0.2452(2) 0.15345(17) 0.0458(8) Uani 1 1 d . . .
H24A H 0.5518 0.2549 0.1729 0.069 Uiso 1 1 calc R . .
H24B H 0.6894 0.2336 0.1880 0.069 Uiso 1 1 calc R . .
H24C H 0.5886 0.1872 0.1122 0.069 Uiso 1 1 calc R . .
C25 C 1.1808(2) 0.3636(2) 0.19423(14) 0.0338(6) Uani 1 1 d D C .
C26 C 1.2304(3) 0.4378(2) 0.26462(16) 0.0462(8) Uani 1 1 d . . .
H26A H 1.2380 0.5046 0.2600 0.069 Uiso 1 1 calc R . .
H26B H 1.3179 0.4379 0.2878 0.069 Uiso 1 1 calc R . .
H26C H 1.1676 0.4194 0.2921 0.069 Uiso 1 1 calc R . .
C27 C 1.2915(3) 0.3413(2) 0.16524(17) 0.0468(8) Uani 1 1 d . . .
H27A H 1.2607 0.2708 0.1384 0.070 Uiso 1 1 calc R . .
H27B H 1.3696 0.3552 0.2035 0.070 Uiso 1 1 calc R . .
H27C H 1.3156 0.3835 0.1352 0.070 Uiso 1 1 calc R . .
C28 C 0.8603(2) 0.17618(17) 0.29298(13) 0.0266(5) Uani 1 1 d . . .
C29 C 0.7599(2) 0.18606(17) 0.32593(13) 0.0272(6) Uani 1 1 d . . .
H29 H 0.7333 0.2430 0.3276 0.033 Uiso 1 1 calc R . .
C30 C 0.6992(2) 0.11518(18) 0.35589(13) 0.0310(6) Uani 1 1 d . . .
H30 H 0.6315 0.1252 0.3770 0.037 Uiso 1 1 calc R . .
C31 C 0.7321(3) 0.03050(18) 0.35654(14) 0.0341(6) Uani 1 1 d . A .
C32 C 0.8277(3) 0.0185(2) 0.32182(16) 0.0414(7) Uani 1 1 d . . .
H32 H 0.8515 -0.0397 0.3192 0.050 Uiso 1 1 calc R . .
C33 C 0.8888(3) 0.08720(19) 0.29120(15) 0.0368(7) Uani 1 1 d . . .
H33 H 0.9527 0.0744 0.2680 0.044 Uiso 1 1 calc R . .
C34 C 0.6688(3) -0.0469(2) 0.39153(18) 0.0509(8) Uani 1 1 d . . .
C35 C 0.5982(7) -0.0076(5) 0.4417(4) 0.0682(12) Uani 0.60 1 d P A 1
H35A H 0.5251 0.0089 0.4167 0.102 Uiso 0.60 1 calc PR A 1
H35B H 0.6612 0.0527 0.4771 0.102 Uiso 0.60 1 calc PR A 1
H35C H 0.5623 -0.0586 0.4639 0.102 Uiso 0.60 1 calc PR A 1
C36 C 0.7689(9) -0.0757(4) 0.4364(5) 0.0682(12) Uani 0.60 1 d P A 1
H36A H 0.8169 -0.1071 0.4078 0.102 Uiso 0.60 1 calc PR A 1
H36B H 0.7228 -0.1229 0.4588 0.102 Uiso 0.60 1 calc PR A 1
H36C H 0.8324 -0.0158 0.4719 0.102 Uiso 0.60 1 calc PR A 1
C37 C 0.5734(8) -0.1430(6) 0.3328(5) 0.0682(12) Uani 0.60 1 d P A 1
H37A H 0.6232 -0.1652 0.3011 0.102 Uiso 0.60 1 calc PR A 1
H37B H 0.4999 -0.1277 0.3071 0.102 Uiso 0.60 1 calc PR A 1
H37C H 0.5376 -0.1961 0.3534 0.102 Uiso 0.60 1 calc PR A 1
C35B C 0.5496(12) -0.0268(8) 0.4148(6) 0.0682(12) Uani 0.40 1 d P A 2
H35D H 0.4785 -0.0369 0.3740 0.102 Uiso 0.40 1 calc PR A 2
H35E H 0.5782 0.0422 0.4443 0.102 Uiso 0.40 1 calc PR A 2
H35F H 0.5165 -0.0730 0.4410 0.102 Uiso 0.40 1 calc PR A 2
C36B C 0.7973(15) -0.0404(7) 0.4511(7) 0.0682(12) Uani 0.40 1 d P A 2
H36D H 0.7678 -0.0868 0.4778 0.102 Uiso 0.40 1 calc PR A 2
H36E H 0.8378 0.0279 0.4822 0.102 Uiso 0.40 1 calc PR A 2
H36F H 0.8630 -0.0584 0.4290 0.102 Uiso 0.40 1 calc PR A 2
C37B C 0.6196(13) -0.1502(10) 0.3463(7) 0.0682(12) Uani 0.40 1 d P A 2
H37D H 0.5692 -0.1949 0.3689 0.102 Uiso 0.40 1 calc PR A 2
H37E H 0.6953 -0.1701 0.3377 0.102 Uiso 0.40 1 calc PR A 2
H37F H 0.5616 -0.1545 0.3022 0.102 Uiso 0.40 1 calc PR A 2
C38 C 1.0439(5) 0.8071(2) 0.33494(19) 0.0792(13) Uani 1 1 d . . .
H38A H 1.0828 0.7724 0.3652 0.095 Uiso 1 1 calc R . .
H38B H 0.9583 0.8084 0.3445 0.095 Uiso 1 1 calc R . .
C39 C 1.1356(4) 0.9098(3) 0.3497(2) 0.0758(11) Uani 1 1 d . . .
H39A H 1.2263 0.9172 0.3753 0.091 Uiso 1 1 calc R . .
H39B H 1.1040 0.9583 0.3776 0.091 Uiso 1 1 calc R . .
C40 C 1.1349(3) 0.9259(2) 0.2798(2) 0.0612(10) Uani 1 1 d . . .
H40A H 1.2234 0.9348 0.2708 0.073 Uiso 1 1 calc R . .
H40B H 1.1101 0.9852 0.2761 0.073 Uiso 1 1 calc R . .
C41 C 1.0313(4) 0.8316(2) 0.23040(18) 0.0629(10) Uani 1 1 d . . .
H41A H 0.9444 0.8413 0.2180 0.075 Uiso 1 1 calc R . .
H41B H 1.0585 0.8121 0.1875 0.075 Uiso 1 1 calc R . .
C42 C 0.7068(3) 0.6345(3) 0.15490(17) 0.0555(9) Uani 1 1 d . . .
H42A H 0.7341 0.6844 0.2008 0.067 Uiso 1 1 calc R . .
H42B H 0.6361 0.5742 0.1552 0.067 Uiso 1 1 calc R . .
C43 C 0.6580(4) 0.6766(3) 0.0991(2) 0.0752(12) Uani 1 1 d . . .
H43A H 0.5603 0.6605 0.0890 0.090 Uiso 1 1 calc R . .
H43B H 0.7015 0.7501 0.1125 0.090 Uiso 1 1 calc R . .
C44 C 0.6956(3) 0.6277(3) 0.03873(19) 0.0720(11) Uani 1 1 d . . .
H44A H 0.7111 0.6710 0.0078 0.086 Uiso 1 1 calc R . .
H44B H 0.6254 0.5630 0.0120 0.086 Uiso 1 1 calc R . .
C45 C 0.8218(3) 0.6126(3) 0.07014(16) 0.0533(9) Uani 1 1 d . . .
H45A H 0.8262 0.5491 0.0431 0.064 Uiso 1 1 calc R . .
H45B H 0.9004 0.6682 0.0709 0.064 Uiso 1 1 calc R . .
C46 C 1.1235(3) 0.5691(2) 0.10040(16) 0.0432(7) Uani 1 1 d . C .
H46A H 1.0926 0.5911 0.0598 0.052 Uiso 1 1 calc R . .
H46B H 1.0664 0.4994 0.0932 0.052 Uiso 1 1 calc R . .
C47 C 1.2661(3) 0.5765(3) 0.10966(19) 0.0648(10) Uani 1 1 d . . .
H47A H 1.2898 0.5699 0.0650 0.078 Uiso 1 1 calc R B 1
H47B H 1.2842 0.5242 0.1297 0.078 Uiso 1 1 calc R B 1
C48 C 1.3420(7) 0.6792(5) 0.1590(4) 0.0598(19) Uani 0.65 1 d P C 1
H48A H 1.4273 0.6813 0.1876 0.072 Uiso 0.65 1 calc PR C 1
H48B H 1.3602 0.7301 0.1337 0.072 Uiso 0.65 1 calc PR C 1
C48B C 1.3384(15) 0.6428(11) 0.1779(9) 0.0598(19) Uani 0.35 1 d P C 2
H48C H 1.4217 0.6915 0.1760 0.072 Uiso 0.35 1 calc PR C 2
H48D H 1.3616 0.6044 0.2096 0.072 Uiso 0.35 1 calc PR C 2
C49 C 1.2501(3) 0.6953(3) 0.2021(2) 0.0761(12) Uani 1 1 d . . .
H49A H 1.2737 0.6773 0.2455 0.091 Uiso 1 1 calc R C 1
H49B H 1.2568 0.7664 0.2144 0.091 Uiso 1 1 calc R C 1
C50 C 1.2124(4) 0.2515(3) 0.36877(19) 0.0761(12) Uani 1 1 d . . .
H50A H 1.1565 0.1987 0.3846 0.091 Uiso 1 1 calc R D 1
H50B H 1.1759 0.3068 0.3728 0.091 Uiso 1 1 calc R D 1
C51 C 1.3488(5) 0.2877(5) 0.4109(3) 0.0686(16) Uani 0.65 1 d P E 1
H51A H 1.3534 0.2843 0.4589 0.082 Uiso 0.65 1 calc PR E 1
H51B H 1.3965 0.3570 0.4117 0.082 Uiso 0.65 1 calc PR E 1
C51B C 1.2988(11) 0.2216(10) 0.4125(6) 0.0686(16) Uani 0.35 1 d P E 2
H51C H 1.2517 0.1568 0.4193 0.082 Uiso 0.35 1 calc PR E 2
H51D H 1.3406 0.2724 0.4582 0.082 Uiso 0.35 1 calc PR E 2
C52 C 1.4043(4) 0.2122(4) 0.3713(2) 0.0862(13) Uani 1 1 d . . .
H52A H 1.5023 0.2404 0.3804 0.103 Uiso 1 1 calc R E 1
H52B H 1.3803 0.1487 0.3839 0.103 Uiso 1 1 calc R E 1
C53 C 1.3361(3) 0.1977(2) 0.2981(2) 0.0562(9) Uani 1 1 d . E .
H53A H 1.3906 0.2467 0.2790 0.067 Uiso 1 1 calc R . .
H53B H 1.3214 0.1295 0.2695 0.067 Uiso 1 1 calc R . .
C54 C 1.0763(4) 0.0367(3) 0.11791(19) 0.0721(11) Uani 1 1 d . E .
H54A H 1.1427 0.0266 0.1533 0.086 Uiso 1 1 calc R . .
H54B H 1.1225 0.0673 0.0866 0.086 Uiso 1 1 calc R . .
C55 C 0.9692(4) -0.0614(3) 0.0776(2) 0.0729(11) Uani 1 1 d . . .
H55A H 0.9714 -0.0792 0.0285 0.087 Uiso 1 1 calc R F 1
H55B H 0.9806 -0.1155 0.0975 0.087 Uiso 1 1 calc R F 1
C56 C 0.8417(11) -0.0459(7) 0.0834(5) 0.066(2) Uani 0.65 1 d P G 1
H56A H 0.8053 -0.0782 0.1167 0.079 Uiso 0.65 1 calc PR G 1
H56B H 0.7747 -0.0736 0.0378 0.079 Uiso 0.65 1 calc PR G 1
C56B C 0.848(2) -0.0281(16) 0.0594(11) 0.066(2) Uani 0.35 1 d P G 2
H56C H 0.8333 -0.0213 0.0118 0.079 Uiso 0.35 1 calc PR G 2
H56D H 0.7661 -0.0775 0.0624 0.079 Uiso 0.35 1 calc PR G 2
C57 C 0.8777(3) 0.0658(2) 0.10867(19) 0.0558(9) Uani 1 1 d . . .
H57A H 0.8710 0.0951 0.0694 0.067 Uiso 1 1 calc R G 1
H57B H 0.8192 0.0840 0.1370 0.067 Uiso 1 1 calc R G 1
C58 C 0.4499(4) 0.9840(4) 0.1962(3) 0.0896(13) Uani 1 1 d . . .
H58A H 0.4417 0.9555 0.2354 0.107 Uiso 1 1 calc R . .
H58B H 0.4776 1.0576 0.2140 0.107 Uiso 1 1 calc R . .
C59 C 0.5490(4) 0.9566(3) 0.1648(2) 0.0799(12) Uani 1 1 d . . .
H59A H 0.5560 0.8930 0.1717 0.096 Uiso 1 1 calc R . .
H59B H 0.6377 1.0095 0.1844 0.096 Uiso 1 1 calc R . .
C60 C 0.4948(4) 0.9455(3) 0.0874(2) 0.0865(14) Uani 1 1 d . . .
H60A H 0.5561 0.9953 0.0716 0.104 Uiso 1 1 calc R . .
H60B H 0.4795 0.8775 0.0582 0.104 Uiso 1 1 calc R . .
C61 C 0.3650(4) 0.9650(3) 0.0863(2) 0.0764(11) Uani 1 1 d . . .
H61A H 0.3764 1.0349 0.0864 0.092 Uiso 1 1 calc R . .
H61B H 0.2949 0.9196 0.0443 0.092 Uiso 1 1 calc R . .
O1 O 1.0220(2) 0.75624(13) 0.26601(10) 0.0447(5) Uani 1 1 d . C .
O2 O 0.81894(18) 0.60972(15) 0.13927(10) 0.0440(5) Uani 1 1 d . C .
O3 O 1.11778(17) 0.63350(13) 0.16288(10) 0.0418(5) Uani 1 1 d . C .
O4 O 1.2116(2) 0.21225(18) 0.29842(11) 0.0571(6) Uani 1 1 d . E .
O5 O 1.0134(2) 0.09875(15) 0.14983(12) 0.0517(6) Uani 1 1 d . E .
O6 O 0.3291(3) 0.9473(2) 0.1467(2) 0.1010(10) Uani 1 1 d . . .
Li1 Li 0.9746(4) 0.6107(3) 0.2104(2) 0.0315(10) Uani 1 1 d . . .
Li2 Li 1.0752(4) 0.2250(3) 0.2218(3) 0.0405(11) Uani 1 1 d . . .
N1 N 0.94411(17) 0.49403(13) 0.32793(10) 0.0229(4) Uani 1 1 d . . .
N2 N 0.94125(17) 0.39686(14) 0.23379(10) 0.0215(4) Uani 1 1 d . . .
N3 N 0.92599(19) 0.24174(14) 0.26136(11) 0.0273(5) Uani 1 1 d . C .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.360(3) . ?
C1 N2 1.372(3) . ?
C1 Li1 2.179(5) . ?
C2 C3 1.357(3) . ?
C2 N1 1.393(3) . ?
C2 H2 0.9500 . ?
C3 N3 1.368(3) . ?
C3 N2 1.409(3) . ?
C4 C5 1.387(4) . ?
C4 C9 1.398(3) . ?
C4 N1 1.439(3) . ?
C5 C6 1.393(4) . ?
C5 C10 1.513(4) . ?
C6 C7 1.367(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.383(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.397(4) . ?
C8 H8 0.9500 . ?
C9 C13 1.539(4) . ?
C10 C12 1.525(4) . ?
C10 C11 1.539(5) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.491(5) . ?
C13 C14 1.514(4) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.383(3) . ?
C16 N2 1.451(3) . ?
C16 C21 1.460(3) . ?
C17 C18 1.395(3) . ?
C17 C22 1.528(3) . ?
C18 C19 1.391(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.356(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.434(4) . ?
C20 H20 0.9500 . ?
C21 C25 1.417(3) . ?
C21 Li2 2.565(5) . ?
C22 C23 1.523(4) . ?
C22 C24 1.524(4) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.498(4) . ?
C25 C27 1.520(3) . ?
C25 Li2 2.264(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 N3 1.376(3) . ?
C28 C29 1.410(3) . ?
C28 C33 1.412(3) . ?
C29 C30 1.384(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.382(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.393(3) . ?
C31 C34 1.533(4) . ?
C32 C33 1.373(4) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C37B 1.471(14) . ?
C34 C36 1.505(10) . ?
C34 C35 1.506(8) . ?
C34 C35B 1.542(13) . ?
C34 C37 1.568(10) . ?
C34 C36B 1.640(16) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C37B H37D 0.9800 . ?
C37B H37E 0.9800 . ?
C37B H37F 0.9800 . ?
C38 O1 1.387(4) . ?
C38 C39 1.470(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.501(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.506(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 O1 1.435(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 O2 1.437(3) . ?
C42 C43 1.494(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.477(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.500(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 O2 1.433(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 O3 1.438(3) . ?
C46 C47 1.494(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48B 1.442(18) . ?
C47 C48 1.507(8) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.486(7) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48B C49 1.479(16) . ?
C48B H48C 0.9900 . ?
C48B H48D 0.9900 . ?
C49 O3 1.428(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51B 1.403(12) . ?
C50 O4 1.430(4) . ?
C50 C51 1.448(7) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.551(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51B C52 1.564(11) . ?
C51B H51C 0.9900 . ?
C51B H51D 0.9900 . ?
C52 C53 1.485(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 O4 1.428(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 O5 1.406(3) . ?
C54 C55 1.502(5) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.488(11) . ?
C55 C56B 1.54(3) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.504(11) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56B C57 1.42(2) . ?
C56B H56C 0.9900 . ?
C56B H56D 0.9900 . ?
C57 O5 1.440(4) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 O6 1.380(5) . ?
C58 C59 1.458(5) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.542(6) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.513(5) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 O6 1.419(5) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
O1 Li1 2.043(5) . ?
O2 Li1 2.011(5) . ?
O3 Li1 1.972(4) . ?
O4 Li2 2.029(5) . ?
O5 Li2 1.939(5) . ?
Li2 N3 1.994(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 101.94(19) . . ?
N1 C1 Li1 132.04(19) . . ?
N2 C1 Li1 126.01(19) . . ?
C3 C2 N1 107.1(2) . . ?
C3 C2 H2 126.4 . . ?
N1 C2 H2 126.4 . . ?
C2 C3 N3 134.3(2) . . ?
C2 C3 N2 104.56(19) . . ?
N3 C3 N2 120.8(2) . . ?
C5 C4 C9 122.9(2) . . ?
C5 C4 N1 118.5(2) . . ?
C9 C4 N1 118.6(2) . . ?
C4 C5 C6 117.6(3) . . ?
C4 C5 C10 122.3(2) . . ?
C6 C5 C10 120.1(3) . . ?
C7 C6 C5 121.2(3) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C8 120.3(3) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C9 121.0(3) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C8 C9 C4 117.0(3) . . ?
C8 C9 C13 121.7(3) . . ?
C4 C9 C13 121.3(2) . . ?
C5 C10 C12 111.7(3) . . ?
C5 C10 C11 110.9(3) . . ?
C12 C10 C11 111.0(3) . . ?
C5 C10 H10 107.7 . . ?
C12 C10 H10 107.7 . . ?
C11 C10 H10 107.7 . . ?
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 . . ?
C15 C13 C14 110.6(3) . . ?
C15 C13 C9 111.2(3) . . ?
C14 C13 C9 115.2(3) . . ?
C15 C13 H13 106.4 . . ?
C14 C13 H13 106.4 . . ?
C9 C13 H13 106.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N2 117.70(18) . . ?
C17 C16 C21 123.7(2) . . ?
N2 C16 C21 118.5(2) . . ?
C16 C17 C18 119.8(2) . . ?
C16 C17 C22 120.9(2) . . ?
C18 C17 C22 119.2(2) . . ?
C19 C18 C17 118.5(2) . . ?
C19 C18 H18 120.7 . . ?
C17 C18 H18 120.7 . . ?
C20 C19 C18 122.1(2) . . ?
C20 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
C19 C20 C21 123.5(2) . . ?
C19 C20 H20 118.2 . . ?
C21 C20 H20 118.2 . . ?
C25 C21 C20 121.0(2) . . ?
C25 C21 C16 126.6(2) . . ?
C20 C21 C16 112.4(2) . . ?
C25 C21 Li2 61.59(17) . . ?
C20 C21 Li2 114.59(19) . . ?
C16 C21 Li2 95.69(16) . . ?
C23 C22 C24 109.6(2) . . ?
C23 C22 C17 113.8(2) . . ?
C24 C22 C17 110.2(2) . . ?
C23 C22 H22 107.7 . . ?
C24 C22 H22 107.7 . . ?
C17 C22 H22 107.7 . . ?
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 . . ?
C21 C25 C26 125.6(2) . . ?
C21 C25 C27 117.1(2) . . ?
C26 C25 C27 113.5(2) . . ?
C21 C25 Li2 85.02(19) . . ?
C26 C25 Li2 99.6(2) . . ?
C27 C25 Li2 105.9(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 C29 126.4(2) . . ?
N3 C28 C33 119.14(19) . . ?
C29 C28 C33 114.4(2) . . ?
C30 C29 C28 121.9(2) . . ?
C30 C29 H29 119.1 . . ?
C28 C29 H29 119.1 . . ?
C31 C30 C29 123.2(2) . . ?
C31 C30 H30 118.4 . . ?
C29 C30 H30 118.4 . . ?
C30 C31 C32 115.1(2) . . ?
C30 C31 C34 123.7(2) . . ?
C32 C31 C34 121.1(2) . . ?
C33 C32 C31 122.9(2) . . ?
C33 C32 H32 118.6 . . ?
C31 C32 H32 118.6 . . ?
C32 C33 C28 122.4(2) . . ?
C32 C33 H33 118.8 . . ?
C28 C33 H33 118.8 . . ?
C37B C34 C36 87.5(5) . . ?
C37B C34 C35 123.7(6) . . ?
C36 C34 C35 102.7(5) . . ?
C37B C34 C31 113.3(5) . . ?
C36 C34 C31 113.4(3) . . ?
C35 C34 C31 112.5(3) . . ?
C37B C34 C35B 107.1(6) . . ?
C36 C34 C35B 122.0(6) . . ?
C31 C34 C35B 111.0(5) . . ?
C36 C34 C37 108.4(4) . . ?
C35 C34 C37 112.4(4) . . ?
C31 C34 C37 107.5(4) . . ?
C35B C34 C37 91.3(5) . . ?
C37B C34 C36B 105.0(6) . . ?
C35 C34 C36B 95.4(6) . . ?
C31 C34 C36B 102.3(4) . . ?
C35B C34 C36B 118.2(7) . . ?
C37 C34 C36B 126.2(5) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
C34 C35B H35D 109.5 . . ?
C34 C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C34 C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C34 C36B H36D 109.5 . . ?
C34 C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C34 C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C34 C37B H37D 109.5 . . ?
C34 C37B H37E 109.5 . . ?
H37D C37B H37E 109.5 . . ?
C34 C37B H37F 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
O1 C38 C39 109.5(3) . . ?
O1 C38 H38A 109.8 . . ?
C39 C38 H38A 109.8 . . ?
O1 C38 H38B 109.8 . . ?
C39 C38 H38B 109.8 . . ?
H38A C38 H38B 108.2 . . ?
C38 C39 C40 104.7(3) . . ?
C38 C39 H39A 110.8 . . ?
C40 C39 H39A 110.8 . . ?
C38 C39 H39B 110.8 . . ?
C40 C39 H39B 110.8 . . ?
H39A C39 H39B 108.9 . . ?
C39 C40 C41 103.7(3) . . ?
C39 C40 H40A 111.0 . . ?
C41 C40 H40A 111.0 . . ?
C39 C40 H40B 111.0 . . ?
C41 C40 H40B 111.0 . . ?
H40A C40 H40B 109.0 . . ?
O1 C41 C40 106.1(3) . . ?
O1 C41 H41A 110.5 . . ?
C40 C41 H41A 110.5 . . ?
O1 C41 H41B 110.5 . . ?
C40 C41 H41B 110.5 . . ?
H41A C41 H41B 108.7 . . ?
O2 C42 C43 105.9(2) . . ?
O2 C42 H42A 110.6 . . ?
C43 C42 H42A 110.6 . . ?
O2 C42 H42B 110.6 . . ?
C43 C42 H42B 110.6 . . ?
H42A C42 H42B 108.7 . . ?
C44 C43 C42 104.1(3) . . ?
C44 C43 H43A 110.9 . . ?
C42 C43 H43A 110.9 . . ?
C44 C43 H43B 110.9 . . ?
C42 C43 H43B 110.9 . . ?
H43A C43 H43B 109.0 . . ?
C43 C44 C45 103.9(3) . . ?
C43 C44 H44A 111.0 . . ?
C45 C44 H44A 111.0 . . ?
C43 C44 H44B 111.0 . . ?
C45 C44 H44B 111.0 . . ?
H44A C44 H44B 109.0 . . ?
O2 C45 C44 106.5(2) . . ?
O2 C45 H45A 110.4 . . ?
C44 C45 H45A 110.4 . . ?
O2 C45 H45B 110.4 . . ?
C44 C45 H45B 110.4 . . ?
H45A C45 H45B 108.6 . . ?
O3 C46 C47 106.3(2) . . ?
O3 C46 H46A 110.5 . . ?
C47 C46 H46A 110.5 . . ?
O3 C46 H46B 110.5 . . ?
C47 C46 H46B 110.5 . . ?
H46A C46 H46B 108.7 . . ?
C48B C47 C46 107.0(6) . . ?
C46 C47 C48 103.7(3) . . ?
C48B C47 H47A 130.9 . . ?
C46 C47 H47A 111.0 . . ?
C48 C47 H47A 111.0 . . ?
C48B C47 H47B 84.3 . . ?
C46 C47 H47B 111.0 . . ?
C48 C47 H47B 111.0 . . ?
H47A C47 H47B 109.0 . . ?
C49 C48 C47 103.2(4) . . ?
C49 C48 H48A 111.1 . . ?
C47 C48 H48A 111.1 . . ?
C49 C48 H48B 111.1 . . ?
C47 C48 H48B 111.1 . . ?
H48A C48 H48B 109.1 . . ?
C47 C48B C49 106.8(10) . . ?
C47 C48B H48C 110.4 . . ?
C49 C48B H48C 110.4 . . ?
C47 C48B H48D 110.4 . . ?
C49 C48B H48D 110.4 . . ?
H48C C48B H48D 108.6 . . ?
O3 C49 C48B 105.9(7) . . ?
O3 C49 C48 107.9(4) . . ?
O3 C49 H49A 110.1 . . ?
C48B C49 H49A 85.5 . . ?
C48 C49 H49A 110.1 . . ?
O3 C49 H49B 110.1 . . ?
C48B C49 H49B 133.1 . . ?
C48 C49 H49B 110.1 . . ?
H49A C49 H49B 108.4 . . ?
C51B C50 O4 109.6(5) . . ?
O4 C50 C51 108.1(3) . . ?
C51B C50 H50A 72.7 . . ?
O4 C50 H50A 110.1 . . ?
C51 C50 H50A 110.1 . . ?
C51B C50 H50B 136.8 . . ?
O4 C50 H50B 110.1 . . ?
C51 C50 H50B 110.1 . . ?
H50A C50 H50B 108.4 . . ?
C50 C51 C52 100.6(4) . . ?
C50 C51 H51A 111.6 . . ?
C52 C51 H51A 111.6 . . ?
C50 C51 H51B 111.6 . . ?
C52 C51 H51B 111.6 . . ?
H51A C51 H51B 109.4 . . ?
C50 C51B C52 102.1(7) . . ?
C50 C51B H51C 111.4 . . ?
C52 C51B H51C 111.4 . . ?
C50 C51B H51D 111.4 . . ?
C52 C51B H51D 111.4 . . ?
H51C C51B H51D 109.2 . . ?
C53 C52 C51 101.7(3) . . ?
C53 C52 C51B 105.2(5) . . ?
C53 C52 H52A 111.4 . . ?
C51 C52 H52A 111.4 . . ?
C51B C52 H52A 136.5 . . ?
C53 C52 H52B 111.4 . . ?
C51 C52 H52B 111.4 . . ?
C51B C52 H52B 76.8 . . ?
H52A C52 H52B 109.3 . . ?
O4 C53 C52 106.5(3) . . ?
O4 C53 H53A 110.4 . . ?
C52 C53 H53A 110.4 . . ?
O4 C53 H53B 110.4 . . ?
C52 C53 H53B 110.4 . . ?
H53A C53 H53B 108.6 . . ?
O5 C54 C55 107.0(3) . . ?
O5 C54 H54A 110.3 . . ?
C55 C54 H54A 110.3 . . ?
O5 C54 H54B 110.3 . . ?
C55 C54 H54B 110.3 . . ?
H54A C54 H54B 108.6 . . ?
C56 C55 C54 105.2(5) . . ?
C54 C55 C56B 101.4(9) . . ?
C56 C55 H55A 110.7 . . ?
C54 C55 H55A 110.7 . . ?
C56B C55 H55A 91.7 . . ?
C56 C55 H55B 110.7 . . ?
C54 C55 H55B 110.7 . . ?
C56B C55 H55B 131.5 . . ?
H55A C55 H55B 108.8 . . ?
C55 C56 C57 104.7(6) . . ?
C55 C56 H56A 110.8 . . ?
C57 C56 H56A 110.8 . . ?
C55 C56 H56B 110.8 . . ?
C57 C56 H56B 110.8 . . ?
H56A C56 H56B 108.9 . . ?
C57 C56B C55 105.9(16) . . ?
C57 C56B H56C 110.5 . . ?
C55 C56B H56C 110.5 . . ?
C57 C56B H56D 110.5 . . ?
C55 C56B H56D 110.5 . . ?
H56C C56B H56D 108.7 . . ?
C56B C57 O5 109.5(10) . . ?
O5 C57 C56 103.4(5) . . ?
C56B C57 H57A 87.7 . . ?
O5 C57 H57A 111.1 . . ?
C56 C57 H57A 111.1 . . ?
C56B C57 H57B 125.7 . . ?
O5 C57 H57B 111.1 . . ?
C56 C57 H57B 111.1 . . ?
H57A C57 H57B 109.1 . . ?
O6 C58 C59 108.8(4) . . ?
O6 C58 H58A 109.9 . . ?
C59 C58 H58A 109.9 . . ?
O6 C58 H58B 109.9 . . ?
C59 C58 H58B 109.9 . . ?
H58A C58 H58B 108.3 . . ?
C58 C59 C60 103.4(3) . . ?
C58 C59 H59A 111.1 . . ?
C60 C59 H59A 111.1 . . ?
C58 C59 H59B 111.1 . . ?
C60 C59 H59B 111.1 . . ?
H59A C59 H59B 109.0 . . ?
C61 C60 C59 101.9(3) . . ?
C61 C60 H60A 111.4 . . ?
C59 C60 H60A 111.4 . . ?
C61 C60 H60B 111.4 . . ?
C59 C60 H60B 111.4 . . ?
H60A C60 H60B 109.3 . . ?
O6 C61 C60 106.9(3) . . ?
O6 C61 H61A 110.3 . . ?
C60 C61 H61A 110.3 . . ?
O6 C61 H61B 110.3 . . ?
C60 C61 H61B 110.3 . . ?
H61A C61 H61B 108.6 . . ?
C38 O1 C41 104.7(2) . . ?
C38 O1 Li1 135.9(2) . . ?
C41 O1 Li1 119.3(2) . . ?
C45 O2 C42 109.3(2) . . ?
C45 O2 Li1 123.86(19) . . ?
C42 O2 Li1 124.6(2) . . ?
C49 O3 C46 109.0(2) . . ?
C49 O3 Li1 119.2(2) . . ?
C46 O3 Li1 127.4(2) . . ?
C53 O4 C50 108.1(2) . . ?
C53 O4 Li2 130.3(2) . . ?
C50 O4 Li2 118.7(2) . . ?
C54 O5 C57 107.7(2) . . ?
C54 O5 Li2 134.6(2) . . ?
C57 O5 Li2 116.6(2) . . ?
C58 O6 C61 103.2(3) . . ?
O3 Li1 O2 102.1(2) . . ?
O3 Li1 O1 96.73(18) . . ?
O2 Li1 O1 95.07(19) . . ?
O3 Li1 C1 117.6(2) . . ?
O2 Li1 C1 120.4(2) . . ?
O1 Li1 C1 120.1(2) . . ?
O5 Li2 N3 109.8(2) . . ?
O5 Li2 O4 105.6(2) . . ?
N3 Li2 O4 106.7(2) . . ?
O5 Li2 C25 117.0(2) . . ?
N3 Li2 C25 111.3(2) . . ?
O4 Li2 C25 105.8(2) . . ?
O5 Li2 C21 99.4(2) . . ?
N3 Li2 C21 94.23(18) . . ?
O4 Li2 C21 139.2(2) . . ?
C25 Li2 C21 33.39(10) . . ?
C1 N1 C2 112.98(18) . . ?
C1 N1 C4 125.89(19) . . ?
C2 N1 C4 121.07(19) . . ?
C1 N2 C3 113.38(19) . . ?
C1 N2 C16 123.31(19) . . ?
C3 N2 C16 123.26(18) . . ?
C3 N3 C28 117.95(18) . . ?
C3 N3 Li2 114.37(19) . . ?
C28 N3 Li2 123.0(2) . . ?

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 C2 C3 N3 174.1(2) . . . . ?
N1 C2 C3 N2 0.5(2) . . . . ?
C9 C4 C5 C6 1.0(4) . . . . ?
N1 C4 C5 C6 -176.2(2) . . . . ?
C9 C4 C5 C10 -178.5(3) . . . . ?
N1 C4 C5 C10 4.2(4) . . . . ?
C4 C5 C6 C7 -0.5(4) . . . . ?
C10 C5 C6 C7 179.1(3) . . . . ?
C5 C6 C7 C8 -0.3(5) . . . . ?
C6 C7 C8 C9 0.7(5) . . . . ?
C7 C8 C9 C4 -0.2(4) . . . . ?
C7 C8 C9 C13 -179.7(3) . . . . ?
C5 C4 C9 C8 -0.7(4) . . . . ?
N1 C4 C9 C8 176.5(2) . . . . ?
C5 C4 C9 C13 178.9(3) . . . . ?
N1 C4 C9 C13 -3.9(4) . . . . ?
C4 C5 C10 C12 120.8(3) . . . . ?
C6 C5 C10 C12 -58.7(4) . . . . ?
C4 C5 C10 C11 -114.7(3) . . . . ?
C6 C5 C10 C11 65.7(4) . . . . ?
C8 C9 C13 C15 -98.6(3) . . . . ?
C4 C9 C13 C15 81.9(3) . . . . ?
C8 C9 C13 C14 28.3(4) . . . . ?
C4 C9 C13 C14 -151.3(3) . . . . ?
N2 C16 C17 C18 -178.3(2) . . . . ?
C21 C16 C17 C18 -2.6(4) . . . . ?
N2 C16 C17 C22 -2.3(3) . . . . ?
C21 C16 C17 C22 173.4(2) . . . . ?
C16 C17 C18 C19 2.2(4) . . . . ?
C22 C17 C18 C19 -173.8(2) . . . . ?
C17 C18 C19 C20 -0.5(4) . . . . ?
C18 C19 C20 C21 -1.0(4) . . . . ?
C19 C20 C21 C25 178.9(2) . . . . ?
C19 C20 C21 C16 0.6(3) . . . . ?
C19 C20 C21 Li2 108.5(3) . . . . ?
C17 C16 C21 C25 -176.9(2) . . . . ?
N2 C16 C21 C25 -1.3(3) . . . . ?
C17 C16 C21 C20 1.2(3) . . . . ?
N2 C16 C21 C20 176.77(19) . . . . ?
C17 C16 C21 Li2 -118.4(2) . . . . ?
N2 C16 C21 Li2 57.2(2) . . . . ?
C16 C17 C22 C23 152.4(2) . . . . ?
C18 C17 C22 C23 -31.6(3) . . . . ?
C16 C17 C22 C24 -84.1(3) . . . . ?
C18 C17 C22 C24 91.9(3) . . . . ?
C20 C21 C25 C26 158.6(2) . . . . ?
C16 C21 C25 C26 -23.5(4) . . . . ?
Li2 C21 C25 C26 -98.3(3) . . . . ?
C20 C21 C25 C27 2.2(4) . . . . ?
C16 C21 C25 C27 -179.8(2) . . . . ?
Li2 C21 C25 C27 105.4(3) . . . . ?
C20 C21 C25 Li2 -103.1(2) . . . . ?
C16 C21 C25 Li2 74.8(3) . . . . ?
N3 C28 C29 C30 179.5(2) . . . . ?
C33 C28 C29 C30 2.2(4) . . . . ?
C28 C29 C30 C31 0.6(4) . . . . ?
C29 C30 C31 C32 -2.8(4) . . . . ?
C29 C30 C31 C34 178.0(3) . . . . ?
C30 C31 C32 C33 2.3(4) . . . . ?
C34 C31 C32 C33 -178.5(3) . . . . ?
C31 C32 C33 C28 0.5(5) . . . . ?
N3 C28 C33 C32 179.7(3) . . . . ?
C29 C28 C33 C32 -2.7(4) . . . . ?
C30 C31 C34 C37B 129.8(6) . . . . ?
C32 C31 C34 C37B -49.3(6) . . . . ?
C30 C31 C34 C36 -132.5(4) . . . . ?
C32 C31 C34 C36 48.4(5) . . . . ?
C30 C31 C34 C35 -16.5(5) . . . . ?
C32 C31 C34 C35 164.3(4) . . . . ?
C30 C31 C34 C35B 9.2(6) . . . . ?
C32 C31 C34 C35B -169.9(5) . . . . ?
C30 C31 C34 C37 107.7(4) . . . . ?
C32 C31 C34 C37 -71.5(4) . . . . ?
C30 C31 C34 C36B -117.7(5) . . . . ?
C32 C31 C34 C36B 63.1(6) . . . . ?
O1 C38 C39 C40 16.4(5) . . . . ?
C38 C39 C40 C41 4.8(4) . . . . ?
C39 C40 C41 O1 -23.5(4) . . . . ?
O2 C42 C43 C44 28.3(4) . . . . ?
C42 C43 C44 C45 -32.0(4) . . . . ?
C43 C44 C45 O2 24.5(4) . . . . ?
O3 C46 C47 C48B 1.4(6) . . . . ?
O3 C46 C47 C48 -27.5(4) . . . . ?
C48B C47 C48 C49 -69.2(15) . . . . ?
C46 C47 C48 C49 31.3(5) . . . . ?
C46 C47 C48B C49 -14.4(9) . . . . ?
C48 C47 C48B C49 72.9(16) . . . . ?
C47 C48B C49 O3 22.2(9) . . . . ?
C47 C48B C49 C48 -76.1(19) . . . . ?
C47 C48 C49 O3 -24.4(6) . . . . ?
C47 C48 C49 C48B 65.9(18) . . . . ?
C51B C50 C51 C52 65.9(9) . . . . ?
O4 C50 C51 C52 -33.2(5) . . . . ?
O4 C50 C51B C52 29.6(9) . . . . ?
C51 C50 C51B C52 -65.5(7) . . . . ?
C50 C51 C52 C53 37.6(5) . . . . ?
C50 C51 C52 C51B -62.2(8) . . . . ?
C50 C51B C52 C53 -22.6(9) . . . . ?
C50 C51B C52 C51 66.6(9) . . . . ?
C51 C52 C53 O4 -29.5(4) . . . . ?
C51B C52 C53 O4 7.8(6) . . . . ?
O5 C54 C55 C56 5.7(5) . . . . ?
O5 C54 C55 C56B 29.1(7) . . . . ?
C54 C55 C56 C57 15.5(6) . . . . ?
C56B C55 C56 C57 -68(3) . . . . ?
C56 C55 C56B C57 80(3) . . . . ?
C54 C55 C56B C57 -21.7(9) . . . . ?
C55 C56B C57 O5 7.3(10) . . . . ?
C55 C56B C57 C56 -71(3) . . . . ?
C55 C56 C57 C56B 78(3) . . . . ?
C55 C56 C57 O5 -30.7(5) . . . . ?
O6 C58 C59 C60 26.2(5) . . . . ?
C58 C59 C60 C61 -2.3(4) . . . . ?
C59 C60 C61 O6 -21.1(4) . . . . ?
C39 C38 O1 C41 -31.6(4) . . . . ?
C39 C38 O1 Li1 152.0(3) . . . . ?
C40 C41 O1 C38 34.1(4) . . . . ?
C40 C41 O1 Li1 -148.9(2) . . . . ?
C44 C45 O2 C42 -7.1(4) . . . . ?
C44 C45 O2 Li1 -170.9(3) . . . . ?
C43 C42 O2 C45 -13.1(4) . . . . ?
C43 C42 O2 Li1 150.5(3) . . . . ?
C48B C49 O3 C46 -21.7(7) . . . . ?
C48 C49 O3 C46 7.6(5) . . . . ?
C48B C49 O3 Li1 136.5(6) . . . . ?
C48 C49 O3 Li1 165.8(4) . . . . ?
C47 C46 O3 C49 12.8(4) . . . . ?
C47 C46 O3 Li1 -143.1(3) . . . . ?
C52 C53 O4 C50 9.9(4) . . . . ?
C52 C53 O4 Li2 170.0(3) . . . . ?
C51B C50 O4 C53 -26.4(7) . . . . ?
C51 C50 O4 C53 15.8(5) . . . . ?
C51B C50 O4 Li2 170.8(6) . . . . ?
C51 C50 O4 Li2 -147.0(4) . . . . ?
C55 C54 O5 C57 -26.1(4) . . . . ?
C55 C54 O5 Li2 167.3(3) . . . . ?
C56B C57 O5 C54 11.6(7) . . . . ?
C56 C57 O5 C54 35.6(4) . . . . ?
C56B C57 O5 Li2 -179.0(7) . . . . ?
C56 C57 O5 Li2 -155.1(3) . . . . ?
C59 C58 O6 C61 -40.2(5) . . . . ?
C60 C61 O6 C58 37.7(4) . . . . ?
C49 O3 Li1 O2 142.8(3) . . . . ?
C46 O3 Li1 O2 -63.5(3) . . . . ?
C49 O3 Li1 O1 46.1(3) . . . . ?
C46 O3 Li1 O1 -160.1(2) . . . . ?
C49 O3 Li1 C1 -83.1(3) . . . . ?
C46 O3 Li1 C1 70.7(3) . . . . ?
C45 O2 Li1 O3 6.9(3) . . . . ?
C42 O2 Li1 O3 -154.4(2) . . . . ?
C45 O2 Li1 O1 104.9(3) . . . . ?
C42 O2 Li1 O1 -56.4(3) . . . . ?
C45 O2 Li1 C1 -125.5(3) . . . . ?
C42 O2 Li1 C1 73.1(3) . . . . ?
C38 O1 Li1 O3 -129.2(4) . . . . ?
C41 O1 Li1 O3 54.8(3) . . . . ?
C38 O1 Li1 O2 127.9(4) . . . . ?
C41 O1 Li1 O2 -48.0(3) . . . . ?
C38 O1 Li1 C1 -1.8(5) . . . . ?
C41 O1 Li1 C1 -177.8(3) . . . . ?
N1 C1 Li1 O3 128.9(2) . . . . ?
N2 C1 Li1 O3 -52.3(3) . . . . ?
N1 C1 Li1 O2 -105.6(3) . . . . ?
N2 C1 Li1 O2 73.2(3) . . . . ?
N1 C1 Li1 O1 11.8(4) . . . . ?
N2 C1 Li1 O1 -169.43(19) . . . . ?
C54 O5 Li2 N3 -160.2(3) . . . . ?
C57 O5 Li2 N3 34.1(3) . . . . ?
C54 O5 Li2 O4 -45.5(4) . . . . ?
C57 O5 Li2 O4 148.8(2) . . . . ?
C54 O5 Li2 C25 71.8(4) . . . . ?
C57 O5 Li2 C25 -93.9(3) . . . . ?
C54 O5 Li2 C21 101.9(4) . . . . ?
C57 O5 Li2 C21 -63.9(3) . . . . ?
C53 O4 Li2 O5 62.3(3) . . . . ?
C50 O4 Li2 O5 -139.3(3) . . . . ?
C53 O4 Li2 N3 179.1(3) . . . . ?
C50 O4 Li2 N3 -22.5(4) . . . . ?
C53 O4 Li2 C25 -62.3(4) . . . . ?
C50 O4 Li2 C25 96.1(3) . . . . ?
C53 O4 Li2 C21 -63.1(5) . . . . ?
C50 O4 Li2 C21 95.2(4) . . . . ?
C21 C25 Li2 O5 63.9(2) . . . . ?
C26 C25 Li2 O5 -170.9(2) . . . . ?
C27 C25 Li2 O5 -52.9(3) . . . . ?
C21 C25 Li2 N3 -63.5(3) . . . . ?
C26 C25 Li2 N3 61.8(3) . . . . ?
C27 C25 Li2 N3 179.8(2) . . . . ?
C21 C25 Li2 O4 -179.0(2) . . . . ?
C26 C25 Li2 O4 -53.7(2) . . . . ?
C27 C25 Li2 O4 64.3(3) . . . . ?
C26 C25 Li2 C21 125.3(2) . . . . ?
C27 C25 Li2 C21 -116.8(3) . . . . ?
C25 C21 Li2 O5 -125.8(2) . . . . ?
C20 C21 Li2 O5 -12.5(2) . . . . ?
C16 C21 Li2 O5 105.3(2) . . . . ?
C25 C21 Li2 N3 123.3(2) . . . . ?
C20 C21 Li2 N3 -123.4(2) . . . . ?
C16 C21 Li2 N3 -5.6(2) . . . . ?
C25 C21 Li2 O4 1.5(3) . . . . ?
C20 C21 Li2 O4 114.8(3) . . . . ?
C16 C21 Li2 O4 -127.4(3) . . . . ?
C20 C21 Li2 C25 113.3(2) . . . . ?
C16 C21 Li2 C25 -128.9(2) . . . . ?
N2 C1 N1 C2 0.9(2) . . . . ?
Li1 C1 N1 C2 179.9(2) . . . . ?
N2 C1 N1 C4 177.92(19) . . . . ?
Li1 C1 N1 C4 -3.1(3) . . . . ?
C3 C2 N1 C1 -1.0(3) . . . . ?
C3 C2 N1 C4 -178.14(19) . . . . ?
C5 C4 N1 C1 -99.4(3) . . . . ?
C9 C4 N1 C1 83.3(3) . . . . ?
C5 C4 N1 C2 77.4(3) . . . . ?
C9 C4 N1 C2 -100.0(3) . . . . ?
N1 C1 N2 C3 -0.6(2) . . . . ?
Li1 C1 N2 C3 -179.63(19) . . . . ?
N1 C1 N2 C16 176.75(18) . . . . ?
Li1 C1 N2 C16 -2.3(3) . . . . ?
C2 C3 N2 C1 0.0(2) . . . . ?
N3 C3 N2 C1 -174.57(19) . . . . ?
C2 C3 N2 C16 -177.31(18) . . . . ?
N3 C3 N2 C16 8.1(3) . . . . ?
C17 C16 N2 C1 -80.3(3) . . . . ?
C21 C16 N2 C1 103.8(2) . . . . ?
C17 C16 N2 C3 96.7(3) . . . . ?
C21 C16 N2 C3 -79.1(3) . . . . ?
C2 C3 N3 C28 33.6(4) . . . . ?
N2 C3 N3 C28 -153.7(2) . . . . ?
C2 C3 N3 Li2 -122.9(3) . . . . ?
N2 C3 N3 Li2 49.8(3) . . . . ?
C29 C28 N3 C3 21.4(4) . . . . ?
C33 C28 N3 C3 -161.4(2) . . . . ?
C29 C28 N3 Li2 175.7(3) . . . . ?
C33 C28 N3 Li2 -7.0(4) . . . . ?
O5 Li2 N3 C3 -144.7(2) . . . . ?
O4 Li2 N3 C3 101.3(2) . . . . ?
C25 Li2 N3 C3 -13.6(3) . . . . ?
C21 Li2 N3 C3 -43.2(3) . . . . ?
O5 Li2 N3 C28 60.1(3) . . . . ?
O4 Li2 N3 C28 -53.8(3) . . . . ?
C25 Li2 N3 C28 -168.8(2) . . . . ?
C21 Li2 N3 C28 161.7(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        28.01
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.047
_database_code_depnum_ccdc_archive 'CCDC 1020254'
#######################################################################
#
#                 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_Complex4Cy

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C74 H106 Li4 N6 O2'
_chemical_formula_sum            'C74 H106 Li4 N6 O2'
_chemical_formula_weight         1139.40

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   31.4483(16)
_cell_length_b                   18.8909(10)
_cell_length_c                   26.5581(13)
_cell_angle_alpha                90
_cell_angle_beta                 94.3840(10)
_cell_angle_gamma                90
_cell_volume                     15731.6(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4710
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      21.63

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.962
_exptl_crystal_F_000             4960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.056
_shelx_estimated_absorpt_T_min   0.983
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6312
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  triumph
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57744
_diffrn_reflns_av_unetI/netI     0.1732
_diffrn_reflns_av_R_equivalents  0.0950
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.500
_diffrn_reflns_theta_max         28.091
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             18986
_reflns_number_gt                6115
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1441P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18986
_refine_ls_number_parameters     713
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.2398
_refine_ls_R_factor_gt           0.0985
_refine_ls_wR_factor_ref         0.2983
_refine_ls_wR_factor_gt          0.2484
_refine_ls_goodness_of_fit_ref   0.895
_refine_ls_restrained_S_all      0.900
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.17985(11) 0.01140(18) 0.07268(10) 0.0314(8) Uani 1 1 d . . . . .
C2 C 0.11015(11) 0.01907(19) 0.04190(11) 0.0350(9) Uani 1 1 d . . . . .
H2 H 0.0855 0.0142 0.0192 0.042 Uiso 1 1 calc R U . . .
C3 C 0.11190(11) 0.04913(19) 0.08934(11) 0.0318(8) Uani 1 1 d . . . . .
C4 C 0.16223(11) -0.0346(2) -0.01291(10) 0.0333(8) Uani 1 1 d . . . . .
C5 C 0.16760(12) 0.0099(2) -0.05424(11) 0.0409(10) Uani 1 1 d . . . . .
C6 C 0.17757(13) -0.0233(3) -0.09890(12) 0.0540(12) Uani 1 1 d . . . . .
H6 H 0.1815 0.0049 -0.1278 0.065 Uiso 1 1 calc R U . . .
C7 C 0.18184(14) -0.0956(3) -0.10228(13) 0.0558(12) Uani 1 1 d . . . . .
H7 H 0.1887 -0.1166 -0.1331 0.067 Uiso 1 1 calc R U . . .
C8 C 0.17625(14) -0.1369(2) -0.06137(13) 0.0538(11) Uani 1 1 d . . . . .
H8 H 0.1791 -0.1868 -0.0642 0.065 Uiso 1 1 calc R U . . .
C9 C 0.16642(12) -0.1078(2) -0.01531(12) 0.0394(9) Uani 1 1 d . . . . .
C10 C 0.16320(13) 0.0891(2) -0.05114(13) 0.0482(10) Uani 1 1 d . . . . .
H10 H 0.1504 0.0999 -0.0187 0.058 Uiso 1 1 calc R U . . .
C11 C 0.20612(17) 0.1257(3) -0.0490(2) 0.0859(16) Uani 1 1 d . . . . .
H11A H 0.2242 0.1078 -0.0201 0.129 Uiso 1 1 calc R U . . .
H11B H 0.2021 0.1768 -0.0454 0.129 Uiso 1 1 calc R U . . .
H11C H 0.2198 0.1160 -0.0802 0.129 Uiso 1 1 calc R U . . .
C12 C 0.13342(18) 0.1194(3) -0.09335(19) 0.0889(17) Uani 1 1 d . . . . .
H12A H 0.1278 0.1693 -0.0864 0.133 Uiso 1 1 calc R U . . .
H12B H 0.1065 0.0929 -0.0956 0.133 Uiso 1 1 calc R U . . .
H12C H 0.1467 0.1154 -0.1254 0.133 Uiso 1 1 calc R U . . .
C13 C 0.15872(14) -0.1555(2) 0.03006(13) 0.0503(11) Uani 1 1 d . . . . .
H13 H 0.1699 -0.1299 0.0613 0.060 Uiso 1 1 calc R U . . .
C14 C 0.18223(15) -0.2259(2) 0.02882(17) 0.0678(13) Uani 1 1 d . . . . .
H14A H 0.1804 -0.2505 0.0611 0.102 Uiso 1 1 calc R U . . .
H14B H 0.2122 -0.2173 0.0232 0.102 Uiso 1 1 calc R U . . .
H14C H 0.1692 -0.2552 0.0014 0.102 Uiso 1 1 calc R U . . .
C15 C 0.11198(16) -0.1675(2) 0.03408(17) 0.0714(14) Uani 1 1 d . . . . .
H15A H 0.1000 -0.1926 0.0040 0.107 Uiso 1 1 calc R U . . .
H15B H 0.0976 -0.1218 0.0368 0.107 Uiso 1 1 calc R U . . .
H15C H 0.1078 -0.1960 0.0642 0.107 Uiso 1 1 calc R U . . .
C16 C 0.17287(10) 0.07530(18) 0.15290(10) 0.0295(8) Uani 1 1 d . . . . .
C17 C 0.16675(11) 0.0394(2) 0.20163(11) 0.0335(8) Uani 1 1 d . . . . .
C18 C 0.18848(12) 0.0796(2) 0.24355(11) 0.0410(10) Uani 1 1 d . . . . .
H18 H 0.1896 0.0588 0.2762 0.049 Uiso 1 1 calc R U . . .
C19 C 0.20670(12) 0.1431(2) 0.23926(13) 0.0425(10) Uani 1 1 d . . . . .
H19 H 0.2186 0.1660 0.2689 0.051 Uiso 1 1 calc R U . . .
C20 C 0.20893(12) 0.1771(2) 0.19235(13) 0.0450(10) Uani 1 1 d . . . . .
H20 H 0.2219 0.2223 0.1901 0.054 Uiso 1 1 calc R U . . .
C21 C 0.19132(11) 0.14204(19) 0.14893(11) 0.0354(9) Uani 1 1 d . . . . .
C22 C 0.14375(12) -0.0201(2) 0.20956(12) 0.0426(10) Uani 1 1 d . . . . .
C23 C 0.12984(13) -0.0751(2) 0.17058(13) 0.0507(11) Uani 1 1 d . . . . .
H23A H 0.1231 -0.0520 0.1379 0.076 Uiso 1 1 calc R U . . .
H23B H 0.1045 -0.0996 0.1809 0.076 Uiso 1 1 calc R U . . .
H23C H 0.1529 -0.1094 0.1676 0.076 Uiso 1 1 calc R U . . .
C24 C 0.13958(14) -0.0460(2) 0.26322(13) 0.0582(12) Uani 1 1 d . . . . .
H24A H 0.1669 -0.0659 0.2769 0.087 Uiso 1 1 calc R U . . .
H24B H 0.1175 -0.0826 0.2630 0.087 Uiso 1 1 calc R U . . .
H24C H 0.1317 -0.0063 0.2844 0.087 Uiso 1 1 calc R U . . .
C25 C 0.19182(13) 0.1782(2) 0.09772(13) 0.0487(10) Uani 1 1 d . . . . .
H25 H 0.1897 0.1396 0.0719 0.058 Uiso 1 1 calc R U . . .
C26 C 0.23247(16) 0.2179(3) 0.08989(17) 0.0817(16) Uani 1 1 d . . . . .
H26A H 0.2353 0.2581 0.1133 0.123 Uiso 1 1 calc R U . . .
H26B H 0.2316 0.2353 0.0551 0.123 Uiso 1 1 calc R U . . .
H26C H 0.2569 0.1861 0.0962 0.123 Uiso 1 1 calc R U . . .
C27 C 0.15245(18) 0.2240(3) 0.0875(2) 0.0954(19) Uani 1 1 d . . . . .
H27A H 0.1551 0.2665 0.1088 0.143 Uiso 1 1 calc R U . . .
H27B H 0.1271 0.1973 0.0954 0.143 Uiso 1 1 calc R U . . .
H27C H 0.1498 0.2380 0.0519 0.143 Uiso 1 1 calc R U . . .
C28 C 0.04055(12) 0.0823(2) 0.09227(12) 0.0434(10) Uani 1 1 d . . . . .
H28 H 0.0437 0.0955 0.0563 0.052 Uiso 1 1 calc R U . . .
C29 C 0.01659(12) 0.0128(2) 0.09225(14) 0.0536(11) Uani 1 1 d . . . . .
H29A H 0.0332 -0.0237 0.0757 0.064 Uiso 1 1 calc R U . . .
H29B H 0.0141 -0.0022 0.1276 0.064 Uiso 1 1 calc R U . . .
C30 C -0.02718(14) 0.0171(3) 0.06562(16) 0.0749(15) Uani 1 1 d . . . . .
H30A H -0.0418 -0.0290 0.0683 0.090 Uiso 1 1 calc R U . . .
H30B H -0.0248 0.0273 0.0294 0.090 Uiso 1 1 calc R U . . .
C31 C -0.05332(15) 0.0751(4) 0.08876(17) 0.091(2) Uani 1 1 d . . . . .
H31A H -0.0813 0.0794 0.0693 0.109 Uiso 1 1 calc R U . . .
H31B H -0.0585 0.0621 0.1239 0.109 Uiso 1 1 calc R U . . .
C32 C -0.03018(15) 0.1451(3) 0.08851(18) 0.0846(18) Uani 1 1 d . . . . .
H32A H -0.0467 0.1812 0.1057 0.101 Uiso 1 1 calc R U . . .
H32B H -0.0280 0.1606 0.0532 0.101 Uiso 1 1 calc R U . . .
C33 C 0.01451(13) 0.1395(3) 0.11515(15) 0.0624(12) Uani 1 1 d . . . . .
H33A H 0.0293 0.1855 0.1128 0.075 Uiso 1 1 calc R U . . .
H33B H 0.0122 0.1290 0.1514 0.075 Uiso 1 1 calc R U . . .
C34 C 0.30729(11) 0.03807(18) 0.19007(11) 0.0332(8) Uani 1 1 d . . . . .
C35 C 0.37697(11) 0.02076(19) 0.22079(12) 0.0382(9) Uani 1 1 d . . . . .
H35 H 0.4015 0.0199 0.2440 0.046 Uiso 1 1 calc R U . . .
C36 C 0.37443(11) -0.00099(19) 0.17081(12) 0.0350(9) Uani 1 1 d . . . . .
C37 C 0.32437(11) 0.0710(2) 0.27813(12) 0.0395(9) Uani 1 1 d . . . . .
C38 C 0.32980(13) 0.1432(2) 0.28803(13) 0.0485(10) Uani 1 1 d . . . . .
C39 C 0.31446(15) 0.1693(3) 0.33227(15) 0.0625(13) Uani 1 1 d . . . . .
H39 H 0.3174 0.2182 0.3403 0.075 Uiso 1 1 calc R U . . .
C40 C 0.29504(16) 0.1246(3) 0.36445(15) 0.0715(14) Uani 1 1 d . . . . .
H40 H 0.2838 0.1435 0.3938 0.086 Uiso 1 1 calc R U . . .
C41 C 0.29155(15) 0.0533(3) 0.35517(14) 0.0616(13) Uani 1 1 d . . . . .
H41 H 0.2788 0.0235 0.3786 0.074 Uiso 1 1 calc R U . . .
C42 C 0.30666(13) 0.0242(2) 0.31157(12) 0.0477(11) Uani 1 1 d . . . . .
C43 C 0.35184(15) 0.1916(2) 0.25318(17) 0.0611(12) Uani 1 1 d . . . . .
H43 H 0.3583 0.1630 0.2230 0.073 Uiso 1 1 calc R U . . .
C44 C 0.32400(17) 0.2531(3) 0.2342(2) 0.0850(16) Uani 1 1 d . . . . .
H44A H 0.2985 0.2350 0.2149 0.127 Uiso 1 1 calc R U . . .
H44B H 0.3400 0.2834 0.2125 0.127 Uiso 1 1 calc R U . . .
H44C H 0.3155 0.2807 0.2630 0.127 Uiso 1 1 calc R U . . .
C45 C 0.39375(16) 0.2190(3) 0.2767(2) 0.102(2) Uani 1 1 d . . . . .
H45A H 0.3887 0.2480 0.3063 0.153 Uiso 1 1 calc R U . . .
H45B H 0.4077 0.2477 0.2520 0.153 Uiso 1 1 calc R U . . .
H45C H 0.4122 0.1790 0.2873 0.153 Uiso 1 1 calc R U . . .
C46 C 0.30441(15) -0.0536(2) 0.30166(14) 0.0563(12) Uani 1 1 d . . . . .
H46 H 0.3146 -0.0620 0.2674 0.068 Uiso 1 1 calc R U . . .
C47 C 0.3330(2) -0.0949(3) 0.3393(3) 0.1206(17) Uani 1 1 d . . . . .
H47A H 0.3628 -0.0814 0.3360 0.181 Uiso 1 1 calc R U . . .
H47B H 0.3295 -0.1456 0.3326 0.181 Uiso 1 1 calc R U . . .
H47C H 0.3253 -0.0843 0.3735 0.181 Uiso 1 1 calc R U . . .
C48 C 0.2597(2) -0.0825(3) 0.3014(3) 0.1206(17) Uani 1 1 d . . . . .
H48A H 0.2498 -0.0790 0.3354 0.181 Uiso 1 1 calc R U . . .
H48B H 0.2595 -0.1322 0.2908 0.181 Uiso 1 1 calc R U . . .
H48C H 0.2407 -0.0550 0.2778 0.181 Uiso 1 1 calc R U . . .
C49 C 0.31453(11) -0.0121(2) 0.10527(11) 0.0365(9) Uani 1 1 d . . . . .
C50 C 0.29832(12) -0.0805(2) 0.10060(13) 0.0435(10) Uani 1 1 d . . . . .
C51 C 0.28180(13) -0.1054(3) 0.05297(16) 0.0625(13) Uani 1 1 d . . . . .
H51 H 0.2709 -0.1522 0.0493 0.075 Uiso 1 1 calc R U . . .
C52 C 0.28178(15) -0.0608(4) 0.01168(15) 0.0763(17) Uani 1 1 d . . . . .
H52 H 0.2705 -0.0776 -0.0203 0.092 Uiso 1 1 calc R U . . .
C53 C 0.29738(14) 0.0065(3) 0.01542(14) 0.0722(16) Uani 1 1 d . . . . .
H53 H 0.2944 0.0358 -0.0137 0.087 Uiso 1 1 calc R U . . .
C54 C 0.31840(12) 0.0359(3) 0.06164(12) 0.0503(11) Uani 1 1 d . . . . .
C55 C 0.29710(14) -0.1277(2) 0.14653(16) 0.0540(11) Uani 1 1 d . . . . .
H55 H 0.3135 -0.1035 0.1753 0.065 Uiso 1 1 calc R U . . .
C56 C 0.2523(2) -0.1379(4) 0.1608(3) 0.1379(19) Uani 1 1 d . . . . .
H56A H 0.2416 -0.0933 0.1739 0.207 Uiso 1 1 calc R U . . .
H56B H 0.2519 -0.1746 0.1869 0.207 Uiso 1 1 calc R U . . .
H56C H 0.2341 -0.1525 0.1310 0.207 Uiso 1 1 calc R U . . .
C57 C 0.3172(2) -0.1975(4) 0.1394(3) 0.1379(19) Uani 1 1 d . . . . .
H57A H 0.3066 -0.2174 0.1068 0.207 Uiso 1 1 calc R U . . .
H57B H 0.3102 -0.2295 0.1666 0.207 Uiso 1 1 calc R U . . .
H57C H 0.3483 -0.1918 0.1402 0.207 Uiso 1 1 calc R U . . .
C58 C 0.34044(15) 0.0990(3) 0.06133(16) 0.0656(13) Uani 1 1 d . . . . .
C59 C 0.33986(18) 0.1411(3) 0.01230(19) 0.109(2) Uani 1 1 d . . . . .
H59A H 0.3466 0.1096 -0.0153 0.163 Uiso 1 1 calc R U . . .
H59B H 0.3611 0.1790 0.0160 0.163 Uiso 1 1 calc R U . . .
H59C H 0.3115 0.1618 0.0048 0.163 Uiso 1 1 calc R U . . .
C60 C 0.35653(16) 0.1422(2) 0.10623(18) 0.0734(14) Uani 1 1 d . . . . .
H60A H 0.3325 0.1564 0.1253 0.110 Uiso 1 1 calc R U . . .
H60B H 0.3710 0.1845 0.0948 0.110 Uiso 1 1 calc R U . . .
H60C H 0.3766 0.1139 0.1279 0.110 Uiso 1 1 calc R U . . .
C61 C 0.44350(17) -0.0433(4) 0.1614(2) 0.1012(9) Uani 1 1 d . . . . .
H61 H 0.4412 -0.0579 0.1973 0.121 Uiso 1 1 calc R U . . .
C62 C 0.47300(16) 0.0200(4) 0.1605(2) 0.1012(9) Uani 1 1 d . . . . .
H62A H 0.4625 0.0580 0.1820 0.121 Uiso 1 1 calc R U . . .
H62B H 0.4728 0.0384 0.1256 0.121 Uiso 1 1 calc R U . . .
C63 C 0.51948(16) 0.0000(4) 0.17992(19) 0.1012(9) Uani 1 1 d . . . . .
H63A H 0.5386 0.0402 0.1738 0.121 Uiso 1 1 calc R U . . .
H63B H 0.5206 -0.0081 0.2168 0.121 Uiso 1 1 calc R U . . .
C64 C 0.53525(17) -0.0647(4) 0.15484(19) 0.1012(9) Uani 1 1 d . . . . .
H64A H 0.5403 -0.0527 0.1195 0.121 Uiso 1 1 calc R U . . .
H64B H 0.5630 -0.0785 0.1722 0.121 Uiso 1 1 calc R U . . .
C65 C 0.50656(16) -0.1252(4) 0.15448(19) 0.1012(9) Uani 1 1 d . . . . .
H65A H 0.5050 -0.1428 0.1894 0.121 Uiso 1 1 calc R U . . .
H65B H 0.5179 -0.1638 0.1341 0.121 Uiso 1 1 calc R U . . .
C66 C 0.46282(16) -0.1051(4) 0.13281(19) 0.1012(9) Uani 1 1 d . . . . .
H66A H 0.4438 -0.1467 0.1339 0.121 Uiso 1 1 calc R U . . .
H66B H 0.4643 -0.0915 0.0970 0.121 Uiso 1 1 calc R U . . .
C67 C 0.0919(3) 0.2258(3) 0.2138(2) 0.1275(13) Uani 1 1 d D . . . .
H67A H 0.0709 0.2355 0.1850 0.153 Uiso 1 1 calc R U . . .
H67B H 0.1209 0.2311 0.2021 0.153 Uiso 1 1 calc R U . . .
C68 C 0.0859(3) 0.2748(3) 0.2555(2) 0.1275(13) Uani 1 1 d D . . . .
H68A H 0.1121 0.3028 0.2637 0.153 Uiso 1 1 calc R U . . .
H68B H 0.0621 0.3077 0.2463 0.153 Uiso 1 1 calc R U . . .
C69 C 0.0764(3) 0.2318(4) 0.2978(2) 0.1275(13) Uani 1 1 d . . . . .
H69A H 0.0456 0.2334 0.3029 0.153 Uiso 1 1 calc R U . . .
H69B H 0.0926 0.2484 0.3290 0.153 Uiso 1 1 calc R U . . .
C70 C 0.0892(3) 0.1609(4) 0.2854(2) 0.1275(13) Uani 1 1 d . . . . .
H70A H 0.1188 0.1516 0.2992 0.153 Uiso 1 1 calc R U . . .
H70B H 0.0701 0.1257 0.2996 0.153 Uiso 1 1 calc R U . . .
C71 C 0.4016(3) -0.1207(4) 0.0015(2) 0.1617(18) Uani 1 1 d D . . . .
H71A H 0.3752 -0.1365 0.0163 0.194 Uiso 1 1 calc R U . . .
H71B H 0.4260 -0.1477 0.0176 0.194 Uiso 1 1 calc R U . . .
C72 C 0.3980(3) -0.1329(4) -0.0535(2) 0.1617(18) Uani 1 1 d D . . . .
H72A H 0.4174 -0.1715 -0.0623 0.194 Uiso 1 1 calc R U . . .
H72B H 0.3685 -0.1463 -0.0651 0.194 Uiso 1 1 calc R U . . .
C73 C 0.4097(3) -0.0673(4) -0.0767(2) 0.1617(18) Uani 1 1 d D . . . .
H73A H 0.3891 -0.0551 -0.1054 0.194 Uiso 1 1 calc R U . . .
H73B H 0.4385 -0.0707 -0.0891 0.194 Uiso 1 1 calc R U . . .
C74 C 0.4088(3) -0.0135(4) -0.0358(2) 0.1617(18) Uani 1 1 d D . . . .
H74A H 0.4344 0.0171 -0.0359 0.194 Uiso 1 1 calc R U . . .
H74B H 0.3833 0.0168 -0.0419 0.194 Uiso 1 1 calc R U . . .
Li1 Li 0.2433(2) -0.0096(4) 0.0697(2) 0.0556(18) Uani 1 1 d . . . . .
Li2 Li 0.0958(3) 0.0798(6) 0.1895(2) 0.091(3) Uani 1 1 d . . . . .
Li3 Li 0.2449(2) 0.0732(4) 0.1904(2) 0.0473(16) Uani 1 1 d . . . . .
Li4 Li 0.3863(2) -0.0073(5) 0.0683(2) 0.079(3) Uani 1 1 d . . . . .
O1 O 0.08628(11) 0.15656(19) 0.23242(10) 0.0745(10) Uani 1 1 d . . . . .
O2 O 0.40797(12) -0.0458(2) 0.00977(11) 0.0898(11) Uani 1 1 d . . . . .
N1 N 0.15132(9) -0.00281(15) 0.03347(9) 0.0326(7) Uani 1 1 d . . . . .
N2 N 0.15534(8) 0.04244(14) 0.10683(8) 0.0291(7) Uani 1 1 d . . . . .
N3 N 0.08354(9) 0.07886(16) 0.11824(9) 0.0374(7) Uani 1 1 d . . . . .
N4 N 0.33632(9) 0.04411(15) 0.23018(9) 0.0332(7) Uani 1 1 d . . . . .
N5 N 0.33166(9) 0.01026(14) 0.15397(9) 0.0315(7) Uani 1 1 d . . . . .
N6 N 0.40132(10) -0.02828(17) 0.13858(10) 0.0452(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.349(4) . ?
C1 N2 1.367(4) . ?
C1 Li1 2.043(8) . ?
C2 C3 1.379(4) . ?
C2 N1 1.394(4) . ?
C2 H2 0.9500 . ?
C3 N3 1.343(4) . ?
C3 N2 1.415(4) . ?
C4 C9 1.390(5) . ?
C4 C5 1.403(5) . ?
C4 N1 1.436(4) . ?
C5 C6 1.398(5) . ?
C5 C10 1.507(5) . ?
C6 C7 1.375(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.361(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.397(5) . ?
C8 H8 0.9500 . ?
C9 C13 1.539(5) . ?
C10 C11 1.513(6) . ?
C10 C12 1.517(6) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.499(6) . ?
C13 C14 1.523(6) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.395(5) . ?
C16 N2 1.443(4) . ?
C16 C17 1.486(4) . ?
C16 Li3 2.405(7) . ?
C16 Li2 2.679(9) . ?
C17 C22 1.362(5) . ?
C17 C18 1.472(5) . ?
C17 Li2 2.355(8) . ?
C17 Li3 2.579(7) . ?
C18 C19 1.337(5) . ?
C18 Li3 2.354(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.409(5) . ?
C19 Li3 2.261(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.406(5) . ?
C20 Li3 2.269(8) . ?
C20 H20 0.9500 . ?
C21 C25 1.523(5) . ?
C21 Li3 2.337(7) . ?
C22 C23 1.508(5) . ?
C22 C24 1.522(5) . ?
C22 Li2 2.448(9) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.510(6) . ?
C25 C27 1.519(6) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 N3 1.472(4) . ?
C28 C33 1.512(5) . ?
C28 C29 1.513(5) . ?
C28 H28 1.0000 . ?
C29 C30 1.501(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.527(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.510(8) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.528(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 N4 1.354(4) . ?
C34 N5 1.377(4) . ?
C34 Li3 2.071(7) . ?
C35 C36 1.386(4) . ?
C35 N4 1.393(4) . ?
C35 H35 0.9500 . ?
C36 N6 1.350(4) . ?
C36 N5 1.401(4) . ?
C36 Li4 2.779(7) . ?
C37 C38 1.396(5) . ?
C37 C42 1.400(5) . ?
C37 N4 1.447(4) . ?
C38 C39 1.394(5) . ?
C38 C43 1.507(6) . ?
C39 C40 1.378(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.372(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.397(5) . ?
C41 H41 0.9500 . ?
C42 C46 1.493(6) . ?
C43 C45 1.507(6) . ?
C43 C44 1.518(6) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C48 1.508(7) . ?
C46 C47 1.509(7) . ?
C46 H46 1.0000 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.392(5) . ?
C49 N5 1.426(4) . ?
C49 C54 1.482(5) . ?
C49 Li1 2.363(8) . ?
C49 Li4 2.531(8) . ?
C50 C51 1.411(5) . ?
C50 C55 1.514(5) . ?
C50 Li1 2.289(8) . ?
C51 C52 1.383(7) . ?
C51 Li1 2.241(8) . ?
C51 H51 0.9500 . ?
C52 C53 1.364(7) . ?
C52 Li1 2.249(8) . ?
C52 H52 0.9500 . ?
C53 C54 1.459(6) . ?
C53 Li1 2.331(8) . ?
C53 H53 0.9500 . ?
C54 C58 1.380(6) . ?
C54 Li4 2.280(8) . ?
C54 Li1 2.536(8) . ?
C55 C57 1.482(7) . ?
C55 C56 1.500(8) . ?
C55 H55 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C60 1.501(7) . ?
C58 C59 1.525(6) . ?
C58 Li4 2.470(10) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 N6 1.444(6) . ?
C61 C62 1.515(8) . ?
C61 C66 1.542(8) . ?
C61 H61 1.0000 . ?
C62 C63 1.559(7) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.494(8) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.456(8) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.499(7) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 O1 1.414(7) . ?
C67 C68 1.467(6) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.436(8) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.444(8) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 O1 1.404(6) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 O2 1.444(8) . ?
C71 C72 1.473(7) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.444(7) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.489(7) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 O2 1.358(7) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
Li2 O1 1.882(9) . ?
Li2 N3 1.903(7) . ?
Li4 O2 1.890(8) . ?
Li4 N6 1.931(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 102.8(3) . . ?
N1 C1 Li1 121.8(3) . . ?
N2 C1 Li1 135.3(3) . . ?
C3 C2 N1 107.2(3) . . ?
C3 C2 H2 126.4 . . ?
N1 C2 H2 126.4 . . ?
N3 C3 C2 135.4(3) . . ?
N3 C3 N2 121.1(3) . . ?
C2 C3 N2 103.5(3) . . ?
C9 C4 C5 122.8(3) . . ?
C9 C4 N1 119.0(3) . . ?
C5 C4 N1 118.1(3) . . ?
C6 C5 C4 116.3(4) . . ?
C6 C5 C10 121.3(3) . . ?
C4 C5 C10 122.4(3) . . ?
C7 C6 C5 122.0(3) . . ?
C7 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C8 C7 C6 119.9(3) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 121.6(4) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C4 C9 C8 117.4(3) . . ?
C4 C9 C13 121.7(3) . . ?
C8 C9 C13 120.9(4) . . ?
C5 C10 C11 111.7(4) . . ?
C5 C10 C12 112.8(3) . . ?
C11 C10 C12 110.7(4) . . ?
C5 C10 H10 107.1 . . ?
C11 C10 H10 107.1 . . ?
C12 C10 H10 107.1 . . ?
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 . . ?
C15 C13 C14 110.5(4) . . ?
C15 C13 C9 111.0(3) . . ?
C14 C13 C9 112.9(3) . . ?
C15 C13 H13 107.4 . . ?
C14 C13 H13 107.4 . . ?
C9 C13 H13 107.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 N2 117.3(3) . . ?
C21 C16 C17 124.0(3) . . ?
N2 C16 C17 118.4(3) . . ?
C21 C16 Li3 70.3(3) . . ?
N2 C16 Li3 129.1(3) . . ?
C17 C16 Li3 79.2(2) . . ?
C21 C16 Li2 113.0(3) . . ?
N2 C16 Li2 91.4(2) . . ?
C17 C16 Li2 61.2(2) . . ?
Li3 C16 Li2 134.4(2) . . ?
C22 C17 C18 122.0(3) . . ?
C22 C17 C16 128.1(3) . . ?
C18 C17 C16 109.9(3) . . ?
C22 C17 Li2 77.3(4) . . ?
C18 C17 Li2 108.4(3) . . ?
C16 C17 Li2 85.3(3) . . ?
C22 C17 Li3 138.1(3) . . ?
C18 C17 Li3 64.4(2) . . ?
C16 C17 Li3 66.3(2) . . ?
Li2 C17 Li3 143.6(4) . . ?
C19 C18 C17 125.1(3) . . ?
C19 C18 Li3 69.4(3) . . ?
C17 C18 Li3 81.2(2) . . ?
C19 C18 H18 117.5 . . ?
C17 C18 H18 117.5 . . ?
Li3 C18 H18 123.2 . . ?
C18 C19 C20 122.4(3) . . ?
C18 C19 Li3 77.0(3) . . ?
C20 C19 Li3 72.2(3) . . ?
C18 C19 H19 118.8 . . ?
C20 C19 H19 118.8 . . ?
Li3 C19 H19 123.3 . . ?
C21 C20 C19 117.8(4) . . ?
C21 C20 Li3 74.9(3) . . ?
C19 C20 Li3 71.6(3) . . ?
C21 C20 H20 121.1 . . ?
C19 C20 H20 121.1 . . ?
Li3 C20 H20 124.0 . . ?
C16 C21 C20 120.3(3) . . ?
C16 C21 C25 120.3(3) . . ?
C20 C21 C25 119.4(3) . . ?
C16 C21 Li3 75.6(3) . . ?
C20 C21 Li3 69.6(3) . . ?
C25 C21 Li3 127.9(3) . . ?
C17 C22 C23 126.3(3) . . ?
C17 C22 C24 119.7(3) . . ?
C23 C22 C24 112.3(3) . . ?
C17 C22 Li2 69.8(3) . . ?
C23 C22 Li2 103.9(3) . . ?
C24 C22 Li2 110.9(3) . . ?
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 . . ?
C26 C25 C27 112.3(4) . . ?
C26 C25 C21 114.4(3) . . ?
C27 C25 C21 110.5(3) . . ?
C26 C25 H25 106.4 . . ?
C27 C25 H25 106.4 . . ?
C21 C25 H25 106.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 C33 110.5(3) . . ?
N3 C28 C29 113.7(3) . . ?
C33 C28 C29 109.6(3) . . ?
N3 C28 H28 107.6 . . ?
C33 C28 H28 107.6 . . ?
C29 C28 H28 107.6 . . ?
C30 C29 C28 113.1(4) . . ?
C30 C29 H29A 109.0 . . ?
C28 C29 H29A 109.0 . . ?
C30 C29 H29B 109.0 . . ?
C28 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C29 C30 C31 110.6(4) . . ?
C29 C30 H30A 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C32 C31 C30 110.6(4) . . ?
C32 C31 H31A 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 108.1 . . ?
C31 C32 C33 111.3(4) . . ?
C31 C32 H32A 109.4 . . ?
C33 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
C33 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C28 C33 C32 111.8(3) . . ?
C28 C33 H33A 109.3 . . ?
C32 C33 H33A 109.3 . . ?
C28 C33 H33B 109.3 . . ?
C32 C33 H33B 109.3 . . ?
H33A C33 H33B 107.9 . . ?
N4 C34 N5 101.7(3) . . ?
N4 C34 Li3 123.5(3) . . ?
N5 C34 Li3 134.7(3) . . ?
C36 C35 N4 106.2(3) . . ?
C36 C35 H35 126.9 . . ?
N4 C35 H35 126.9 . . ?
N6 C36 C35 136.6(3) . . ?
N6 C36 N5 119.2(3) . . ?
C35 C36 N5 104.1(3) . . ?
N6 C36 Li4 39.2(2) . . ?
C35 C36 Li4 161.6(3) . . ?
N5 C36 Li4 83.8(2) . . ?
C38 C37 C42 123.2(3) . . ?
C38 C37 N4 118.2(3) . . ?
C42 C37 N4 118.6(3) . . ?
C39 C38 C37 117.3(4) . . ?
C39 C38 C43 120.5(4) . . ?
C37 C38 C43 122.1(3) . . ?
C40 C39 C38 120.3(4) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C41 C40 C39 121.6(4) . . ?
C41 C40 H40 119.2 . . ?
C39 C40 H40 119.2 . . ?
C40 C41 C42 120.5(4) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C41 C42 C37 117.0(4) . . ?
C41 C42 C46 121.2(4) . . ?
C37 C42 C46 121.8(3) . . ?
C38 C43 C45 112.5(4) . . ?
C38 C43 C44 112.8(4) . . ?
C45 C43 C44 109.8(4) . . ?
C38 C43 H43 107.1 . . ?
C45 C43 H43 107.1 . . ?
C44 C43 H43 107.1 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C46 C48 112.8(4) . . ?
C42 C46 C47 111.9(4) . . ?
C48 C46 C47 109.0(4) . . ?
C42 C46 H46 107.6 . . ?
C48 C46 H46 107.6 . . ?
C47 C46 H46 107.6 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 N5 117.8(3) . . ?
C50 C49 C54 123.3(3) . . ?
N5 C49 C54 118.7(3) . . ?
C50 C49 Li1 69.7(3) . . ?
N5 C49 Li1 129.6(3) . . ?
C54 C49 Li1 78.9(3) . . ?
C50 C49 Li4 109.3(3) . . ?
N5 C49 Li4 93.1(3) . . ?
C54 C49 Li4 63.0(3) . . ?
Li1 C49 Li4 133.6(3) . . ?
C49 C50 C51 119.8(4) . . ?
C49 C50 C55 120.5(3) . . ?
C51 C50 C55 119.7(4) . . ?
C49 C50 Li1 75.5(3) . . ?
C51 C50 Li1 70.0(3) . . ?
C55 C50 Li1 124.7(3) . . ?
C52 C51 C50 119.0(5) . . ?
C52 C51 Li1 72.4(3) . . ?
C50 C51 Li1 73.7(3) . . ?
C52 C51 H51 120.5 . . ?
C50 C51 H51 120.5 . . ?
Li1 C51 H51 125.1 . . ?
C53 C52 C51 122.1(4) . . ?
C53 C52 Li1 76.0(3) . . ?
C51 C52 Li1 71.7(3) . . ?
C53 C52 H52 118.9 . . ?
C51 C52 H52 118.9 . . ?
Li1 C52 H52 125.0 . . ?
C52 C53 C54 123.6(4) . . ?
C52 C53 Li1 69.4(3) . . ?
C54 C53 Li1 80.4(3) . . ?
C52 C53 H53 118.2 . . ?
C54 C53 H53 118.2 . . ?
Li1 C53 H53 123.2 . . ?
C58 C54 C53 121.3(4) . . ?
C58 C54 C49 127.1(4) . . ?
C53 C54 C49 111.5(4) . . ?
C58 C54 Li4 80.9(4) . . ?
C53 C54 Li4 106.9(3) . . ?
C49 C54 Li4 81.6(3) . . ?
C58 C54 Li1 139.8(4) . . ?
C53 C54 Li1 65.0(3) . . ?
C49 C54 Li1 66.1(2) . . ?
Li4 C54 Li1 138.2(4) . . ?
C57 C55 C56 109.7(5) . . ?
C57 C55 C50 112.6(4) . . ?
C56 C55 C50 111.2(4) . . ?
C57 C55 H55 107.7 . . ?
C56 C55 H55 107.7 . . ?
C50 C55 H55 107.7 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C54 C58 C60 127.2(4) . . ?
C54 C58 C59 118.9(4) . . ?
C60 C58 C59 112.1(5) . . ?
C54 C58 Li4 65.7(3) . . ?
C60 C58 Li4 102.9(3) . . ?
C59 C58 Li4 117.2(4) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N6 C61 C62 112.5(5) . . ?
N6 C61 C66 109.0(5) . . ?
C62 C61 C66 109.0(5) . . ?
N6 C61 H61 108.8 . . ?
C62 C61 H61 108.8 . . ?
C66 C61 H61 108.8 . . ?
C61 C62 C63 111.3(5) . . ?
C61 C62 H62A 109.4 . . ?
C63 C62 H62A 109.4 . . ?
C61 C62 H62B 109.4 . . ?
C63 C62 H62B 109.4 . . ?
H62A C62 H62B 108.0 . . ?
C64 C63 C62 112.7(5) . . ?
C64 C63 H63A 109.1 . . ?
C62 C63 H63A 109.1 . . ?
C64 C63 H63B 109.1 . . ?
C62 C63 H63B 109.1 . . ?
H63A C63 H63B 107.8 . . ?
C65 C64 C63 114.8(5) . . ?
C65 C64 H64A 108.6 . . ?
C63 C64 H64A 108.6 . . ?
C65 C64 H64B 108.6 . . ?
C63 C64 H64B 108.6 . . ?
H64A C64 H64B 107.6 . . ?
C64 C65 C66 110.7(5) . . ?
C64 C65 H65A 109.5 . . ?
C66 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C66 C65 H65B 109.5 . . ?
H65A C65 H65B 108.1 . . ?
C65 C66 C61 112.8(5) . . ?
C65 C66 H66A 109.0 . . ?
C61 C66 H66A 109.0 . . ?
C65 C66 H66B 109.0 . . ?
C61 C66 H66B 109.0 . . ?
H66A C66 H66B 107.8 . . ?
O1 C67 C68 107.0(5) . . ?
O1 C67 H67A 110.3 . . ?
C68 C67 H67A 110.3 . . ?
O1 C67 H67B 110.3 . . ?
C68 C67 H67B 110.3 . . ?
H67A C67 H67B 108.6 . . ?
C69 C68 C67 106.3(6) . . ?
C69 C68 H68A 110.5 . . ?
C67 C68 H68A 110.5 . . ?
C69 C68 H68B 110.5 . . ?
C67 C68 H68B 110.5 . . ?
H68A C68 H68B 108.7 . . ?
C68 C69 C70 105.5(5) . . ?
C68 C69 H69A 110.6 . . ?
C70 C69 H69A 110.6 . . ?
C68 C69 H69B 110.6 . . ?
C70 C69 H69B 110.6 . . ?
H69A C69 H69B 108.8 . . ?
O1 C70 C69 106.6(5) . . ?
O1 C70 H70A 110.4 . . ?
C69 C70 H70A 110.4 . . ?
O1 C70 H70B 110.4 . . ?
C69 C70 H70B 110.4 . . ?
H70A C70 H70B 108.6 . . ?
O2 C71 C72 107.6(6) . . ?
O2 C71 H71A 110.2 . . ?
C72 C71 H71A 110.2 . . ?
O2 C71 H71B 110.2 . . ?
C72 C71 H71B 110.2 . . ?
H71A C71 H71B 108.5 . . ?
C73 C72 C71 106.7(6) . . ?
C73 C72 H72A 110.4 . . ?
C71 C72 H72A 110.4 . . ?
C73 C72 H72B 110.4 . . ?
C71 C72 H72B 110.4 . . ?
H72A C72 H72B 108.6 . . ?
C72 C73 C74 104.8(6) . . ?
C72 C73 H73A 110.8 . . ?
C74 C73 H73A 110.8 . . ?
C72 C73 H73B 110.8 . . ?
C74 C73 H73B 110.8 . . ?
H73A C73 H73B 108.9 . . ?
O2 C74 C73 110.2(6) . . ?
O2 C74 H74A 109.6 . . ?
C73 C74 H74A 109.6 . . ?
O2 C74 H74B 109.6 . . ?
C73 C74 H74B 109.6 . . ?
H74A C74 H74B 108.1 . . ?
C1 Li1 C51 135.1(4) . . ?
C1 Li1 C52 133.5(3) . . ?
C51 Li1 C52 35.9(2) . . ?
C1 Li1 C50 144.4(4) . . ?
C51 Li1 C50 36.28(17) . . ?
C52 Li1 C50 64.1(2) . . ?
C1 Li1 C53 139.4(3) . . ?
C51 Li1 C53 63.4(3) . . ?
C52 Li1 C53 34.6(2) . . ?
C50 Li1 C53 74.4(3) . . ?
C1 Li1 C49 152.6(3) . . ?
C51 Li1 C49 63.5(2) . . ?
C52 Li1 C49 73.9(2) . . ?
C50 Li1 C49 34.77(16) . . ?
C53 Li1 C49 62.4(2) . . ?
C1 Li1 C54 148.9(4) . . ?
C51 Li1 C54 74.7(3) . . ?
C52 Li1 C54 62.3(2) . . ?
C50 Li1 C54 63.0(2) . . ?
C53 Li1 C54 34.56(17) . . ?
C49 Li1 C54 35.01(15) . . ?
O1 Li2 N3 125.4(5) . . ?
O1 Li2 C17 111.1(4) . . ?
N3 Li2 C17 104.5(3) . . ?
O1 Li2 C22 125.9(3) . . ?
N3 Li2 C22 106.5(3) . . ?
C17 Li2 C22 32.87(16) . . ?
O1 Li2 C16 115.8(5) . . ?
N3 Li2 C16 76.1(3) . . ?
C17 Li2 C16 33.56(15) . . ?
C22 Li2 C16 59.7(2) . . ?
C34 Li3 C19 137.3(3) . . ?
C34 Li3 C20 138.7(4) . . ?
C19 Li3 C20 36.23(17) . . ?
C34 Li3 C21 145.6(3) . . ?
C19 Li3 C21 63.2(2) . . ?
C20 Li3 C21 35.51(16) . . ?
C34 Li3 C18 141.0(3) . . ?
C19 Li3 C18 33.61(15) . . ?
C20 Li3 C18 62.7(2) . . ?
C21 Li3 C18 72.8(2) . . ?
C34 Li3 C16 150.1(3) . . ?
C19 Li3 C16 72.7(2) . . ?
C20 Li3 C16 62.6(2) . . ?
C21 Li3 C16 34.18(15) . . ?
C18 Li3 C16 61.15(19) . . ?
C34 Li3 C17 146.4(4) . . ?
C19 Li3 C17 61.6(2) . . ?
C20 Li3 C17 74.3(2) . . ?
C21 Li3 C17 62.1(2) . . ?
C18 Li3 C17 34.33(14) . . ?
C16 Li3 C17 34.47(13) . . ?
O2 Li4 N6 129.7(5) . . ?
O2 Li4 C54 117.9(4) . . ?
N6 Li4 C54 107.9(3) . . ?
O2 Li4 C58 119.8(4) . . ?
N6 Li4 C58 109.7(4) . . ?
C54 Li4 C58 33.46(19) . . ?
O2 Li4 C49 133.9(5) . . ?
N6 Li4 C49 77.1(3) . . ?
C54 Li4 C49 35.40(16) . . ?
C58 Li4 C49 61.6(2) . . ?
O2 Li4 C36 155.0(4) . . ?
N6 Li4 C36 26.24(15) . . ?
C54 Li4 C36 82.3(2) . . ?
C58 Li4 C36 85.3(3) . . ?
C49 Li4 C36 55.31(17) . . ?
C70 O1 C67 107.2(4) . . ?
C70 O1 Li2 130.5(4) . . ?
C67 O1 Li2 118.0(4) . . ?
C74 O2 C71 108.5(5) . . ?
C74 O2 Li4 126.4(5) . . ?
C71 O2 Li4 116.6(5) . . ?
C1 N1 C2 112.9(3) . . ?
C1 N1 C4 123.9(3) . . ?
C2 N1 C4 123.2(3) . . ?
C1 N2 C3 113.6(2) . . ?
C1 N2 C16 123.3(3) . . ?
C3 N2 C16 122.5(3) . . ?
C3 N3 C28 112.1(2) . . ?
C3 N3 Li2 118.6(3) . . ?
C28 N3 Li2 125.1(3) . . ?
C34 N4 C35 113.9(3) . . ?
C34 N4 C37 121.1(3) . . ?
C35 N4 C37 124.9(3) . . ?
C34 N5 C36 114.1(3) . . ?
C34 N5 C49 123.5(3) . . ?
C36 N5 C49 122.1(3) . . ?
C36 N6 C61 114.1(3) . . ?
C36 N6 Li4 114.6(3) . . ?
C61 N6 Li4 126.5(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 N3 -179.7(4) . . . . ?
N1 C2 C3 N2 -0.5(4) . . . . ?
C9 C4 C5 C6 0.0(5) . . . . ?
N1 C4 C5 C6 -179.0(3) . . . . ?
C9 C4 C5 C10 -179.7(4) . . . . ?
N1 C4 C5 C10 1.3(5) . . . . ?
C4 C5 C6 C7 0.1(6) . . . . ?
C10 C5 C6 C7 179.8(4) . . . . ?
C5 C6 C7 C8 0.1(7) . . . . ?
C6 C7 C8 C9 -0.4(7) . . . . ?
C5 C4 C9 C8 -0.2(5) . . . . ?
N1 C4 C9 C8 178.8(3) . . . . ?
C5 C4 C9 C13 -177.7(3) . . . . ?
N1 C4 C9 C13 1.3(5) . . . . ?
C7 C8 C9 C4 0.5(6) . . . . ?
C7 C8 C9 C13 177.9(4) . . . . ?
C6 C5 C10 C11 -74.4(5) . . . . ?
C4 C5 C10 C11 105.3(4) . . . . ?
C6 C5 C10 C12 51.1(5) . . . . ?
C4 C5 C10 C12 -129.2(4) . . . . ?
C4 C9 C13 C15 80.0(5) . . . . ?
C8 C9 C13 C15 -97.4(4) . . . . ?
C4 C9 C13 C14 -155.4(4) . . . . ?
C8 C9 C13 C14 27.3(5) . . . . ?
C21 C16 C17 C22 169.4(4) . . . . ?
N2 C16 C17 C22 -4.7(5) . . . . ?
Li3 C16 C17 C22 -133.5(4) . . . . ?
Li2 C16 C17 C22 69.8(4) . . . . ?
C21 C16 C17 C18 -8.3(5) . . . . ?
N2 C16 C17 C18 177.5(3) . . . . ?
Li3 C16 C17 C18 48.7(3) . . . . ?
Li2 C16 C17 C18 -107.9(4) . . . . ?
C21 C16 C17 Li2 99.6(4) . . . . ?
N2 C16 C17 Li2 -74.5(4) . . . . ?
Li3 C16 C17 Li2 156.7(3) . . . . ?
C21 C16 C17 Li3 -57.0(3) . . . . ?
N2 C16 C17 Li3 128.8(3) . . . . ?
Li2 C16 C17 Li3 -156.7(3) . . . . ?
C22 C17 C18 C19 -170.6(4) . . . . ?
C16 C17 C18 C19 7.3(5) . . . . ?
Li2 C17 C18 C19 -84.4(5) . . . . ?
Li3 C17 C18 C19 57.0(4) . . . . ?
C22 C17 C18 Li3 132.4(4) . . . . ?
C16 C17 C18 Li3 -49.7(3) . . . . ?
Li2 C17 C18 Li3 -141.4(4) . . . . ?
C17 C18 C19 C20 -3.5(6) . . . . ?
Li3 C18 C19 C20 58.9(4) . . . . ?
C17 C18 C19 Li3 -62.4(4) . . . . ?
C18 C19 C20 C21 -0.3(6) . . . . ?
Li3 C19 C20 C21 60.9(3) . . . . ?
C18 C19 C20 Li3 -61.2(4) . . . . ?
N2 C16 C21 C20 179.9(3) . . . . ?
C17 C16 C21 C20 5.6(5) . . . . ?
Li3 C16 C21 C20 -55.5(3) . . . . ?
Li2 C16 C21 C20 75.5(4) . . . . ?
N2 C16 C21 C25 1.1(5) . . . . ?
C17 C16 C21 C25 -173.2(3) . . . . ?
Li3 C16 C21 C25 125.7(4) . . . . ?
Li2 C16 C21 C25 -103.4(4) . . . . ?
N2 C16 C21 Li3 -124.6(3) . . . . ?
C17 C16 C21 Li3 61.1(3) . . . . ?
Li2 C16 C21 Li3 130.9(3) . . . . ?
C19 C20 C21 C16 -0.8(5) . . . . ?
Li3 C20 C21 C16 58.3(3) . . . . ?
C19 C20 C21 C25 178.0(3) . . . . ?
Li3 C20 C21 C25 -122.8(4) . . . . ?
C19 C20 C21 Li3 -59.1(3) . . . . ?
C18 C17 C22 C23 -163.3(4) . . . . ?
C16 C17 C22 C23 19.2(6) . . . . ?
Li2 C17 C22 C23 92.8(4) . . . . ?
Li3 C17 C22 C23 -77.0(5) . . . . ?
C18 C17 C22 C24 0.8(6) . . . . ?
C16 C17 C22 C24 -176.6(3) . . . . ?
Li2 C17 C22 C24 -103.1(4) . . . . ?
Li3 C17 C22 C24 87.1(5) . . . . ?
C18 C17 C22 Li2 104.0(4) . . . . ?
C16 C17 C22 Li2 -73.5(4) . . . . ?
Li3 C17 C22 Li2 -169.8(4) . . . . ?
C16 C21 C25 C26 -141.2(4) . . . . ?
C20 C21 C25 C26 40.0(5) . . . . ?
Li3 C21 C25 C26 -46.0(5) . . . . ?
C16 C21 C25 C27 91.0(5) . . . . ?
C20 C21 C25 C27 -87.9(5) . . . . ?
Li3 C21 C25 C27 -173.9(4) . . . . ?
N3 C28 C29 C30 -180.0(3) . . . . ?
C33 C28 C29 C30 55.9(4) . . . . ?
C28 C29 C30 C31 -56.4(5) . . . . ?
C29 C30 C31 C32 55.2(5) . . . . ?
C30 C31 C32 C33 -55.3(5) . . . . ?
N3 C28 C33 C32 179.2(4) . . . . ?
C29 C28 C33 C32 -54.8(5) . . . . ?
C31 C32 C33 C28 56.0(5) . . . . ?
N4 C35 C36 N6 179.9(4) . . . . ?
N4 C35 C36 N5 -0.8(4) . . . . ?
N4 C35 C36 Li4 112.9(9) . . . . ?
C42 C37 C38 C39 -3.6(6) . . . . ?
N4 C37 C38 C39 174.2(3) . . . . ?
C42 C37 C38 C43 175.5(4) . . . . ?
N4 C37 C38 C43 -6.7(5) . . . . ?
C37 C38 C39 C40 0.3(6) . . . . ?
C43 C38 C39 C40 -178.8(4) . . . . ?
C38 C39 C40 C41 2.4(7) . . . . ?
C39 C40 C41 C42 -1.9(7) . . . . ?
C40 C41 C42 C37 -1.2(6) . . . . ?
C40 C41 C42 C46 178.0(4) . . . . ?
C38 C37 C42 C41 4.1(6) . . . . ?
N4 C37 C42 C41 -173.7(3) . . . . ?
C38 C37 C42 C46 -175.2(4) . . . . ?
N4 C37 C42 C46 7.0(5) . . . . ?
C39 C38 C43 C45 66.5(6) . . . . ?
C37 C38 C43 C45 -112.6(5) . . . . ?
C39 C38 C43 C44 -58.4(5) . . . . ?
C37 C38 C43 C44 122.6(4) . . . . ?
C41 C42 C46 C48 56.8(6) . . . . ?
C37 C42 C46 C48 -123.9(5) . . . . ?
C41 C42 C46 C47 -66.5(6) . . . . ?
C37 C42 C46 C47 112.7(5) . . . . ?
N5 C49 C50 C51 -178.7(3) . . . . ?
C54 C49 C50 C51 -4.5(6) . . . . ?
Li1 C49 C50 C51 56.3(4) . . . . ?
Li4 C49 C50 C51 -74.3(4) . . . . ?
N5 C49 C50 C55 3.0(5) . . . . ?
C54 C49 C50 C55 177.3(3) . . . . ?
Li1 C49 C50 C55 -122.0(4) . . . . ?
Li4 C49 C50 C55 107.5(4) . . . . ?
N5 C49 C50 Li1 125.0(3) . . . . ?
C54 C49 C50 Li1 -60.8(4) . . . . ?
Li4 C49 C50 Li1 -130.6(3) . . . . ?
C49 C50 C51 C52 -0.5(6) . . . . ?
C55 C50 C51 C52 177.8(4) . . . . ?
Li1 C50 C51 C52 58.5(4) . . . . ?
C49 C50 C51 Li1 -59.0(4) . . . . ?
C55 C50 C51 Li1 119.3(4) . . . . ?
C50 C51 C52 C53 0.3(7) . . . . ?
Li1 C51 C52 C53 59.5(5) . . . . ?
C50 C51 C52 Li1 -59.2(4) . . . . ?
C51 C52 C53 C54 5.0(7) . . . . ?
Li1 C52 C53 C54 62.4(4) . . . . ?
C51 C52 C53 Li1 -57.4(4) . . . . ?
C52 C53 C54 C58 168.0(5) . . . . ?
Li1 C53 C54 C58 -134.7(4) . . . . ?
C52 C53 C54 C49 -8.9(6) . . . . ?
Li1 C53 C54 C49 48.4(4) . . . . ?
C52 C53 C54 Li4 78.5(5) . . . . ?
Li1 C53 C54 Li4 135.8(4) . . . . ?
C52 C53 C54 Li1 -57.3(4) . . . . ?
C50 C49 C54 C58 -168.0(4) . . . . ?
N5 C49 C54 C58 6.2(6) . . . . ?
Li1 C49 C54 C58 135.5(5) . . . . ?
Li4 C49 C54 C58 -71.7(5) . . . . ?
C50 C49 C54 C53 8.7(5) . . . . ?
N5 C49 C54 C53 -177.1(3) . . . . ?
Li1 C49 C54 C53 -47.9(3) . . . . ?
Li4 C49 C54 C53 104.9(4) . . . . ?
C50 C49 C54 Li4 -96.2(4) . . . . ?
N5 C49 C54 Li4 77.9(4) . . . . ?
Li1 C49 C54 Li4 -152.8(3) . . . . ?
C50 C49 C54 Li1 56.5(4) . . . . ?
N5 C49 C54 Li1 -129.3(3) . . . . ?
Li4 C49 C54 Li1 152.8(3) . . . . ?
C49 C50 C55 C57 -127.7(5) . . . . ?
C51 C50 C55 C57 54.1(6) . . . . ?
Li1 C50 C55 C57 139.3(5) . . . . ?
C49 C50 C55 C56 108.7(5) . . . . ?
C51 C50 C55 C56 -69.5(5) . . . . ?
Li1 C50 C55 C56 15.7(6) . . . . ?
C53 C54 C58 C60 167.7(4) . . . . ?
C49 C54 C58 C60 -15.9(7) . . . . ?
Li4 C54 C58 C60 -88.0(5) . . . . ?
Li1 C54 C58 C60 80.4(6) . . . . ?
C53 C54 C58 C59 4.6(7) . . . . ?
C49 C54 C58 C59 -179.1(4) . . . . ?
Li4 C54 C58 C59 108.9(5) . . . . ?
Li1 C54 C58 C59 -82.8(6) . . . . ?
C53 C54 C58 Li4 -104.3(4) . . . . ?
C49 C54 C58 Li4 72.1(4) . . . . ?
Li1 C54 C58 Li4 168.4(5) . . . . ?
N6 C61 C62 C63 -173.7(4) . . . . ?
C66 C61 C62 C63 -52.7(6) . . . . ?
C61 C62 C63 C64 49.8(6) . . . . ?
C62 C63 C64 C65 -50.1(6) . . . . ?
C63 C64 C65 C66 53.1(6) . . . . ?
C64 C65 C66 C61 -57.2(6) . . . . ?
N6 C61 C66 C65 -179.1(4) . . . . ?
C62 C61 C66 C65 57.8(6) . . . . ?
O1 C67 C68 C69 -0.4(8) . . . . ?
C67 C68 C69 C70 16.3(9) . . . . ?
C68 C69 C70 O1 -26.6(9) . . . . ?
O2 C71 C72 C73 9.8(10) . . . . ?
C71 C72 C73 C74 -14.3(11) . . . . ?
C72 C73 C74 O2 14.7(11) . . . . ?
C69 C70 O1 C67 26.7(8) . . . . ?
C69 C70 O1 Li2 -177.4(6) . . . . ?
C68 C67 O1 C70 -16.2(8) . . . . ?
C68 C67 O1 Li2 -175.6(5) . . . . ?
N3 Li2 O1 C70 171.4(6) . . . . ?
C17 Li2 O1 C70 -61.3(8) . . . . ?
C22 Li2 O1 C70 -27.6(10) . . . . ?
C16 Li2 O1 C70 -97.7(7) . . . . ?
N3 Li2 O1 C67 -34.8(9) . . . . ?
C17 Li2 O1 C67 92.4(6) . . . . ?
C22 Li2 O1 C67 126.1(6) . . . . ?
C16 Li2 O1 C67 56.1(6) . . . . ?
C73 C74 O2 C71 -8.8(10) . . . . ?
C73 C74 O2 Li4 -155.2(6) . . . . ?
C72 C71 O2 C74 -0.5(9) . . . . ?
C72 C71 O2 Li4 149.5(6) . . . . ?
N6 Li4 O2 C74 -153.7(7) . . . . ?
C54 Li4 O2 C74 53.3(9) . . . . ?
C58 Li4 O2 C74 15.0(9) . . . . ?
C49 Li4 O2 C74 92.9(9) . . . . ?
C36 Li4 O2 C74 -165.9(10) . . . . ?
N6 Li4 O2 C71 62.3(9) . . . . ?
C54 Li4 O2 C71 -90.7(7) . . . . ?
C58 Li4 O2 C71 -129.0(6) . . . . ?
C49 Li4 O2 C71 -51.1(8) . . . . ?
C36 Li4 O2 C71 50.1(13) . . . . ?
N2 C1 N1 C2 0.7(4) . . . . ?
Li1 C1 N1 C2 -176.5(3) . . . . ?
N2 C1 N1 C4 178.5(3) . . . . ?
Li1 C1 N1 C4 1.2(5) . . . . ?
C3 C2 N1 C1 -0.1(4) . . . . ?
C3 C2 N1 C4 -177.9(3) . . . . ?
C9 C4 N1 C1 82.3(4) . . . . ?
C5 C4 N1 C1 -98.6(4) . . . . ?
C9 C4 N1 C2 -100.1(4) . . . . ?
C5 C4 N1 C2 78.9(4) . . . . ?
N1 C1 N2 C3 -1.1(4) . . . . ?
Li1 C1 N2 C3 175.6(4) . . . . ?
N1 C1 N2 C16 -171.8(3) . . . . ?
Li1 C1 N2 C16 4.8(6) . . . . ?
N3 C3 N2 C1 -179.7(3) . . . . ?
C2 C3 N2 C1 1.0(4) . . . . ?
N3 C3 N2 C16 -8.8(5) . . . . ?
C2 C3 N2 C16 171.9(3) . . . . ?
C21 C16 N2 C1 76.5(4) . . . . ?
C17 C16 N2 C1 -108.9(3) . . . . ?
Li3 C16 N2 C1 -9.4(5) . . . . ?
Li2 C16 N2 C1 -166.6(3) . . . . ?
C21 C16 N2 C3 -93.4(4) . . . . ?
C17 C16 N2 C3 81.1(4) . . . . ?
Li3 C16 N2 C3 -179.4(3) . . . . ?
Li2 C16 N2 C3 23.5(4) . . . . ?
C2 C3 N3 C28 -2.5(6) . . . . ?
N2 C3 N3 C28 178.4(3) . . . . ?
C2 C3 N3 Li2 155.9(5) . . . . ?
N2 C3 N3 Li2 -23.2(6) . . . . ?
C33 C28 N3 C3 -157.3(3) . . . . ?
C29 C28 N3 C3 79.0(4) . . . . ?
C33 C28 N3 Li2 45.9(6) . . . . ?
C29 C28 N3 Li2 -77.7(5) . . . . ?
N5 C34 N4 C35 -0.7(4) . . . . ?
Li3 C34 N4 C35 -176.5(3) . . . . ?
N5 C34 N4 C37 -179.2(3) . . . . ?
Li3 C34 N4 C37 5.0(5) . . . . ?
C36 C35 N4 C34 1.0(4) . . . . ?
C36 C35 N4 C37 179.4(3) . . . . ?
C38 C37 N4 C34 -93.9(4) . . . . ?
C42 C37 N4 C34 84.0(4) . . . . ?
C38 C37 N4 C35 87.8(4) . . . . ?
C42 C37 N4 C35 -94.3(4) . . . . ?
N4 C34 N5 C36 0.2(4) . . . . ?
Li3 C34 N5 C36 175.2(4) . . . . ?
N4 C34 N5 C49 174.1(3) . . . . ?
Li3 C34 N5 C49 -10.8(6) . . . . ?
N6 C36 N5 C34 179.9(3) . . . . ?
C35 C36 N5 C34 0.4(4) . . . . ?
Li4 C36 N5 C34 -162.7(3) . . . . ?
N6 C36 N5 C49 5.8(5) . . . . ?
C35 C36 N5 C49 -173.7(3) . . . . ?
Li4 C36 N5 C49 23.3(4) . . . . ?
C50 C49 N5 C34 -85.3(4) . . . . ?
C54 C49 N5 C34 100.2(4) . . . . ?
Li1 C49 N5 C34 0.5(5) . . . . ?
Li4 C49 N5 C34 161.0(3) . . . . ?
C50 C49 N5 C36 88.2(4) . . . . ?
C54 C49 N5 C36 -86.3(4) . . . . ?
Li1 C49 N5 C36 174.0(3) . . . . ?
Li4 C49 N5 C36 -25.6(4) . . . . ?
C35 C36 N6 C61 4.5(7) . . . . ?
N5 C36 N6 C61 -174.8(4) . . . . ?
Li4 C36 N6 C61 157.1(6) . . . . ?
C35 C36 N6 Li4 -152.6(5) . . . . ?
N5 C36 N6 Li4 28.1(5) . . . . ?
C62 C61 N6 C36 -87.7(5) . . . . ?
C66 C61 N6 C36 151.3(4) . . . . ?
C62 C61 N6 Li4 66.2(7) . . . . ?
C66 C61 N6 Li4 -54.8(7) . . . . ?

_refine_diff_density_max         0.797
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.058

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.500 -0.062 1288.3 142.7
2 0.500 0.000 0.080 1288.3 142.7
3 0.391 0.750 0.076 7.2 0.0
4 0.891 0.250 0.076 7.2 0.0
5 0.109 0.250 0.424 7.2 0.0
6 0.609 0.750 0.424 7.2 0.0
7 0.391 0.250 0.576 7.2 0.0
8 0.891 0.750 0.576 7.2 0.0
9 0.109 0.750 0.924 7.2 0.0
10 0.609 0.250 0.924 7.2 0.0
_platon_squeeze_details          
;
The residual electron density was assigned to one molecule of 
the tetrahydrofuran solvent [286/8 = 36 e per asymmetric unit; one  
molecule of C4H8O1 would give 40 e]. 
;

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 1020257'
