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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  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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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_compound2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C112 H124 Li4 N4 P4'
_chemical_formula_weight         1677.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

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

_cell_length_a                   14.535(3)
_cell_length_b                   15.354(3)
_cell_length_c                   20.933(4)
_cell_angle_alpha                95.61(3)
_cell_angle_beta                 90.64(3)
_cell_angle_gamma                93.36(3)
_cell_volume                     4640.6(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    39286
_cell_measurement_theta_min      0.98
_cell_measurement_theta_max      31.48

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1792
_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9868
_exptl_absorpt_correction_T_max  0.9947
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71090
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'Australian Synchrotron'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_measurement_device_type  'ADSC quantum 210r'
_diffrn_measurement_method       'f\ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            95622
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_av_sigmaI/netI    0.0594
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         0.98
_diffrn_reflns_theta_max         31.48
_reflns_number_total             26042
_reflns_number_gt                20056
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0618P)²+2.1304P] 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     SHELXL
_refine_ls_extinction_coef       0.0329(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         26042
_refine_ls_number_parameters     1136
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0516
_refine_ls_wR_factor_ref         0.1339
_refine_ls_wR_factor_gt          0.1235
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.40368(3) 0.81644(2) 0.138180(17) 0.01322(8) Uani 1 1 d . . .
N1 N 0.30446(9) 0.78477(8) 0.10212(6) 0.0153(2) Uani 1 1 d . . .
C1 C 0.39497(10) 0.78841(10) 0.21392(7) 0.0159(3) Uani 1 1 d . . .
Li1 Li 0.2097(2) 0.68052(19) 0.12401(14) 0.0220(5) Uani 1 1 d . . .
P2 P 0.44997(3) 0.83614(2) 0.282018(18) 0.01355(8) Uani 1 1 d . . .
N2 N 0.42986(9) 0.77189(8) 0.33862(6) 0.0161(2) Uani 1 1 d . . .
C2 C 0.43002(10) 0.93525(10) 0.13679(7) 0.0162(3) Uani 1 1 d . . .
Li2 Li 0.2376(2) 0.8125(2) 0.18476(14) 0.0248(6) Uani 1 1 d . . .
P3 P 0.19765(3) 0.55413(2) 0.272110(18) 0.01426(8) Uani 1 1 d . . .
N3 N 0.30457(9) 0.57003(8) 0.29991(6) 0.0157(2) Uani 1 1 d . . .
C3 C 0.36206(11) 0.99169(10) 0.15846(7) 0.0190(3) Uani 1 1 d . . .
H3 H 0.3038 0.9675 0.1704 0.023 Uiso 1 1 calc R . .
Li3 Li 0.3265(2) 0.6709(2) 0.23787(16) 0.0257(6) Uani 1 1 d . . .
P4 P 0.08279(3) 0.68576(2) 0.216515(18) 0.01420(8) Uani 1 1 d . . .
N4 N 0.10788(9) 0.75557(8) 0.16368(6) 0.0162(2) Uani 1 1 d . . .
C4 C 0.37801(12) 1.08224(11) 0.16287(8) 0.0237(3) Uani 1 1 d . . .
H4 H 0.3306 1.1193 0.1767 0.028 Uiso 1 1 calc R . .
Li4 Li 0.3724(2) 0.6622(2) 0.35495(16) 0.0315(7) Uani 1 1 d . . .
C5 C 0.46338(13) 1.11829(11) 0.14696(9) 0.0268(4) Uani 1 1 d . . .
H5 H 0.4746 1.1801 0.1499 0.032 Uiso 1 1 calc R . .
C6 C 0.53227(13) 1.06368(11) 0.12680(9) 0.0272(4) Uani 1 1 d . . .
H6 H 0.5911 1.0883 0.1166 0.033 Uiso 1 1 calc R . .
C7 C 0.51559(11) 0.97283(11) 0.12141(8) 0.0216(3) Uani 1 1 d . . .
H7 H 0.5631 0.9361 0.1071 0.026 Uiso 1 1 calc R . .
C8 C 0.49619(10) 0.77061(10) 0.08840(7) 0.0150(3) Uani 1 1 d . . .
C9 C 0.51570(11) 0.79830(11) 0.02789(7) 0.0186(3) Uani 1 1 d . . .
H9 H 0.4789 0.8400 0.0109 0.022 Uiso 1 1 calc R . .
C10 C 0.58870(11) 0.76518(11) -0.00758(8) 0.0228(3) Uani 1 1 d . . .
H10 H 0.6022 0.7852 -0.0482 0.027 Uiso 1 1 calc R . .
C11 C 0.64173(11) 0.70291(12) 0.01638(8) 0.0251(3) Uani 1 1 d . . .
H11 H 0.6920 0.6810 -0.0076 0.030 Uiso 1 1 calc R . .
C12 C 0.62136(11) 0.67271(12) 0.07524(8) 0.0236(3) Uani 1 1 d . . .
H12 H 0.6565 0.6289 0.0910 0.028 Uiso 1 1 calc R . .
C13 C 0.54916(11) 0.70683(10) 0.11122(7) 0.0188(3) Uani 1 1 d . . .
H13 H 0.5359 0.6864 0.1517 0.023 Uiso 1 1 calc R . .
C14 C 0.41007(10) 0.94754(10) 0.30336(7) 0.0165(3) Uani 1 1 d . . .
C15 C 0.31661(11) 0.95594(11) 0.31574(8) 0.0207(3) Uani 1 1 d . . .
H15 H 0.2770 0.9044 0.3157 0.025 Uiso 1 1 calc R . .
C16 C 0.27968(12) 1.03715(12) 0.32813(8) 0.0256(3) Uani 1 1 d . . .
H16 H 0.2160 1.0406 0.3370 0.031 Uiso 1 1 calc R . .
C17 C 0.33610(13) 1.11329(12) 0.32755(8) 0.0270(4) Uani 1 1 d . . .
H17 H 0.3114 1.1691 0.3363 0.032 Uiso 1 1 calc R . .
C18 C 0.42866(13) 1.10692(11) 0.31415(9) 0.0260(3) Uani 1 1 d . . .
H18 H 0.4675 1.1587 0.3131 0.031 Uiso 1 1 calc R . .
C19 C 0.46533(11) 1.02503(10) 0.30220(8) 0.0213(3) Uani 1 1 d . . .
H19 H 0.5290 1.0219 0.2931 0.026 Uiso 1 1 calc R . .
C20 C 0.57470(10) 0.86611(10) 0.28365(7) 0.0167(3) Uani 1 1 d . . .
C21 C 0.62936(11) 0.85331(11) 0.22969(8) 0.0213(3) Uani 1 1 d . . .
H21 H 0.6026 0.8258 0.1907 0.026 Uiso 1 1 calc R . .
C22 C 0.72288(12) 0.88022(13) 0.23197(9) 0.0284(4) Uani 1 1 d . . .
H22 H 0.7594 0.8705 0.1949 0.034 Uiso 1 1 calc R . .
C23 C 0.76244(12) 0.92127(14) 0.28859(10) 0.0319(4) Uani 1 1 d . . .
H23 H 0.8259 0.9401 0.2902 0.038 Uiso 1 1 calc R . .
C24 C 0.70885(12) 0.93480(13) 0.34294(9) 0.0282(4) Uani 1 1 d . . .
H24 H 0.7358 0.9628 0.3817 0.034 Uiso 1 1 calc R . .
C25 C 0.61591(11) 0.90740(11) 0.34065(8) 0.0200(3) Uani 1 1 d . . .
H25 H 0.5799 0.9167 0.3780 0.024 Uiso 1 1 calc R . .
C26 C 0.29561(10) 0.77129(10) 0.03339(7) 0.0157(3) Uani 1 1 d . . .
C27 C 0.26538(10) 0.83664(10) -0.00405(7) 0.0175(3) Uani 1 1 d . . .
C28 C 0.25905(11) 0.81930(11) -0.07089(8) 0.0217(3) Uani 1 1 d . . .
H28 H 0.2396 0.8638 -0.0956 0.026 Uiso 1 1 calc R . .
C29 C 0.28017(12) 0.73945(12) -0.10228(8) 0.0249(3) Uani 1 1 d . . .
H29 H 0.2775 0.7298 -0.1478 0.030 Uiso 1 1 calc R . .
C30 C 0.30521(12) 0.67419(11) -0.06549(8) 0.0231(3) Uani 1 1 d . . .
H30 H 0.3181 0.6186 -0.0863 0.028 Uiso 1 1 calc R . .
C31 C 0.31205(10) 0.68788(10) 0.00139(7) 0.0176(3) Uani 1 1 d . . .
C32 C 0.23550(11) 0.92445(10) 0.02519(8) 0.0196(3) Uani 1 1 d . . .
H32 H 0.2408 0.9253 0.0729 0.024 Uiso 1 1 calc R . .
C33 C 0.13388(12) 0.93612(12) 0.00798(9) 0.0257(3) Uani 1 1 d . . .
H33A H 0.1269 0.9363 -0.0386 0.038 Uiso 1 1 calc R . .
H33B H 0.1150 0.9918 0.0292 0.038 Uiso 1 1 calc R . .
H33C H 0.0951 0.8877 0.0224 0.038 Uiso 1 1 calc R . .
C34 C 0.29761(12) 1.00103(11) 0.00491(8) 0.0239(3) Uani 1 1 d . . .
H34A H 0.3619 0.9925 0.0162 0.036 Uiso 1 1 calc R . .
H34B H 0.2790 1.0562 0.0272 0.036 Uiso 1 1 calc R . .
H34C H 0.2916 1.0033 -0.0416 0.036 Uiso 1 1 calc R . .
C35 C 0.33341(11) 0.60959(10) 0.03723(7) 0.0187(3) Uani 1 1 d . . .
H35 H 0.3477 0.6310 0.0831 0.022 Uiso 1 1 calc R . .
C36 C 0.24983(12) 0.54321(11) 0.03492(8) 0.0238(3) Uani 1 1 d . . .
H36A H 0.1969 0.5717 0.0543 0.036 Uiso 1 1 calc R . .
H36B H 0.2645 0.4938 0.0588 0.036 Uiso 1 1 calc R . .
H36C H 0.2348 0.5217 -0.0098 0.036 Uiso 1 1 calc R . .
C37 C 0.41582(12) 0.56207(11) 0.00971(8) 0.0232(3) Uani 1 1 d . . .
H37A H 0.3993 0.5326 -0.0329 0.035 Uiso 1 1 calc R . .
H37B H 0.4330 0.5185 0.0382 0.035 Uiso 1 1 calc R . .
H37C H 0.4680 0.6046 0.0061 0.035 Uiso 1 1 calc R . .
C38 C 0.48078(10) 0.77782(10) 0.39806(7) 0.0166(3) Uani 1 1 d . . .
C39 C 0.44503(11) 0.82132(10) 0.45493(7) 0.0190(3) Uani 1 1 d . . .
C40 C 0.49537(12) 0.82589(11) 0.51245(8) 0.0228(3) Uani 1 1 d . . .
H40 H 0.4718 0.8560 0.5500 0.027 Uiso 1 1 calc R . .
C41 C 0.57876(12) 0.78763(12) 0.51612(8) 0.0246(3) Uani 1 1 d . . .
H41 H 0.6132 0.7933 0.5553 0.030 Uiso 1 1 calc R . .
C42 C 0.61148(12) 0.74082(12) 0.46185(8) 0.0236(3) Uani 1 1 d . . .
H42 H 0.6676 0.7126 0.4648 0.028 Uiso 1 1 calc R . .
C43 C 0.56421(11) 0.73396(11) 0.40299(7) 0.0200(3) Uani 1 1 d . . .
C44 C 0.35119(11) 0.86006(11) 0.45602(8) 0.0218(3) Uani 1 1 d . . .
H44 H 0.3254 0.8522 0.4112 0.026 Uiso 1 1 calc R . .
C45 C 0.28515(13) 0.81018(14) 0.49830(9) 0.0309(4) Uani 1 1 d . . .
H45A H 0.2813 0.7477 0.4829 0.046 Uiso 1 1 calc R . .
H45B H 0.2238 0.8332 0.4962 0.046 Uiso 1 1 calc R . .
H45C H 0.3082 0.8178 0.5428 0.046 Uiso 1 1 calc R . .
C46 C 0.35740(15) 0.95818(13) 0.47799(9) 0.0329(4) Uani 1 1 d . . .
H46A H 0.3801 0.9676 0.5225 0.049 Uiso 1 1 calc R . .
H46B H 0.2962 0.9812 0.4751 0.049 Uiso 1 1 calc R . .
H46C H 0.3999 0.9886 0.4504 0.049 Uiso 1 1 calc R . .
C47 C 0.60441(12) 0.67692(11) 0.34776(8) 0.0239(3) Uani 1 1 d . . .
H47 H 0.5704 0.6855 0.3073 0.029 Uiso 1 1 calc R . .
C48 C 0.59265(13) 0.58016(12) 0.35956(9) 0.0291(4) Uani 1 1 d . . .
H48A H 0.6248 0.5710 0.3995 0.044 Uiso 1 1 calc R . .
H48B H 0.6186 0.5442 0.3237 0.044 Uiso 1 1 calc R . .
H48C H 0.5270 0.5633 0.3630 0.044 Uiso 1 1 calc R . .
C49 C 0.70847(13) 0.69828(14) 0.33832(10) 0.0326(4) Uani 1 1 d . . .
H49A H 0.7193 0.7611 0.3345 0.049 Uiso 1 1 calc R . .
H49B H 0.7285 0.6649 0.2992 0.049 Uiso 1 1 calc R . .
H49C H 0.7434 0.6823 0.3753 0.049 Uiso 1 1 calc R . .
C50 C 0.17923(10) 0.62874(10) 0.21951(7) 0.0163(3) Uani 1 1 d . . .
C51 C 0.11507(10) 0.55577(10) 0.33802(7) 0.0182(3) Uani 1 1 d . . .
C52 C 0.12591(11) 0.62242(11) 0.38859(8) 0.0205(3) Uani 1 1 d . . .
H52 H 0.1770 0.6639 0.3888 0.025 Uiso 1 1 calc R . .
C53 C 0.06380(12) 0.62933(12) 0.43845(8) 0.0258(3) Uani 1 1 d . . .
H53 H 0.0730 0.6746 0.4726 0.031 Uiso 1 1 calc R . .
C54 C -0.01175(13) 0.56969(13) 0.43810(9) 0.0308(4) Uani 1 1 d . . .
H54 H -0.0543 0.5738 0.4722 0.037 Uiso 1 1 calc R . .
C55 C -0.02515(13) 0.50418(13) 0.38801(9) 0.0305(4) Uani 1 1 d . . .
H55 H -0.0775 0.4640 0.3875 0.037 Uiso 1 1 calc R . .
C56 C 0.03796(11) 0.49686(12) 0.33809(8) 0.0233(3) Uani 1 1 d . . .
H56 H 0.0284 0.4515 0.3040 0.028 Uiso 1 1 calc R . .
C57 C 0.18381(10) 0.43911(10) 0.23729(7) 0.0174(3) Uani 1 1 d . . .
C58 C 0.16906(11) 0.42026(11) 0.17140(8) 0.0203(3) Uani 1 1 d . . .
H58 H 0.1643 0.4670 0.1452 0.024 Uiso 1 1 calc R . .
C59 C 0.16123(13) 0.33382(11) 0.14335(9) 0.0260(3) Uani 1 1 d . . .
H59 H 0.1513 0.3220 0.0983 0.031 Uiso 1 1 calc R . .
C60 C 0.16797(13) 0.26517(11) 0.18115(9) 0.0293(4) Uani 1 1 d . . .
H60 H 0.1631 0.2063 0.1620 0.035 Uiso 1 1 calc R . .
C61 C 0.18193(13) 0.28258(11) 0.24713(9) 0.0278(4) Uani 1 1 d . . .
H61 H 0.1859 0.2356 0.2731 0.033 Uiso 1 1 calc R . .
C62 C 0.19006(11) 0.36880(11) 0.27508(8) 0.0222(3) Uani 1 1 d . . .
H62 H 0.1999 0.3802 0.3201 0.027 Uiso 1 1 calc R . .
C63 C 0.05400(10) 0.74634(10) 0.29368(7) 0.0162(3) Uani 1 1 d . . .
C64 C 0.12606(11) 0.80111(10) 0.32291(7) 0.0180(3) Uani 1 1 d . . .
H64 H 0.1845 0.8029 0.3031 0.022 Uiso 1 1 calc R . .
C65 C 0.11441(11) 0.85288(11) 0.38015(8) 0.0213(3) Uani 1 1 d . . .
H65 H 0.1639 0.8906 0.3985 0.026 Uiso 1 1 calc R . .
C66 C 0.02959(12) 0.84908(11) 0.41053(8) 0.0233(3) Uani 1 1 d . . .
H66 H 0.0208 0.8844 0.4496 0.028 Uiso 1 1 calc R . .
C67 C -0.04194(11) 0.79336(11) 0.38331(8) 0.0224(3) Uani 1 1 d . . .
H67 H -0.0995 0.7899 0.4042 0.027 Uiso 1 1 calc R . .
C68 C -0.02993(11) 0.74238(11) 0.32546(8) 0.0197(3) Uani 1 1 d . . .
H68 H -0.0795 0.7045 0.3074 0.024 Uiso 1 1 calc R . .
C69 C -0.02852(10) 0.62621(10) 0.19614(7) 0.0177(3) Uani 1 1 d . . .
C70 C -0.10937(11) 0.67171(11) 0.19418(8) 0.0210(3) Uani 1 1 d . . .
H70 H -0.1056 0.7340 0.1999 0.025 Uiso 1 1 calc R . .
C71 C -0.19483(12) 0.62658(13) 0.18398(8) 0.0263(4) Uani 1 1 d . . .
H71 H -0.2492 0.6581 0.1838 0.032 Uiso 1 1 calc R . .
C72 C -0.20115(12) 0.53558(13) 0.17403(9) 0.0295(4) Uani 1 1 d . . .
H72 H -0.2597 0.5049 0.1676 0.035 Uiso 1 1 calc R . .
C73 C -0.12172(13) 0.48977(12) 0.17355(9) 0.0268(4) Uani 1 1 d . . .
H73 H -0.1256 0.4277 0.1654 0.032 Uiso 1 1 calc R . .
C74 C -0.03592(11) 0.53483(11) 0.18502(8) 0.0208(3) Uani 1 1 d . . .
H74 H 0.0181 0.5029 0.1853 0.025 Uiso 1 1 calc R . .
C75 C 0.35353(10) 0.49859(10) 0.32064(7) 0.0160(3) Uani 1 1 d . . .
C76 C 0.35802(10) 0.48306(10) 0.38643(7) 0.0177(3) Uani 1 1 d . . .
C77 C 0.40624(12) 0.41271(11) 0.40426(8) 0.0223(3) Uani 1 1 d . . .
H77 H 0.4072 0.4011 0.4480 0.027 Uiso 1 1 calc R . .
C78 C 0.45240(13) 0.35976(11) 0.35984(9) 0.0257(3) Uani 1 1 d . . .
H78 H 0.4843 0.3120 0.3728 0.031 Uiso 1 1 calc R . .
C79 C 0.45180(12) 0.37704(11) 0.29612(8) 0.0234(3) Uani 1 1 d . . .
H79 H 0.4851 0.3416 0.2658 0.028 Uiso 1 1 calc R . .
C80 C 0.40355(11) 0.44528(10) 0.27530(7) 0.0185(3) Uani 1 1 d . . .
C81 C 0.31501(11) 0.54007(10) 0.44051(7) 0.0185(3) Uani 1 1 d . . .
H81 H 0.2859 0.5889 0.4210 0.022 Uiso 1 1 calc R . .
C82 C 0.38781(12) 0.58144(11) 0.49003(8) 0.0241(3) Uani 1 1 d . . .
H82A H 0.4173 0.5350 0.5102 0.036 Uiso 1 1 calc R . .
H82B H 0.3581 0.6194 0.5230 0.036 Uiso 1 1 calc R . .
H82C H 0.4345 0.6162 0.4685 0.036 Uiso 1 1 calc R . .
C83 C 0.23927(12) 0.48918(12) 0.47434(8) 0.0243(3) Uani 1 1 d . . .
H83A H 0.1927 0.4635 0.4427 0.036 Uiso 1 1 calc R . .
H83B H 0.2103 0.5291 0.5064 0.036 Uiso 1 1 calc R . .
H83C H 0.2663 0.4423 0.4955 0.036 Uiso 1 1 calc R . .
C84 C 0.41045(11) 0.46358(11) 0.20536(8) 0.0205(3) Uani 1 1 d . . .
H84 H 0.3565 0.4974 0.1948 0.025 Uiso 1 1 calc R . .
C85 C 0.49852(15) 0.52057(13) 0.19613(9) 0.0322(4) Uani 1 1 d . . .
H85A H 0.4980 0.5751 0.2247 0.048 Uiso 1 1 calc R . .
H85B H 0.5015 0.5344 0.1514 0.048 Uiso 1 1 calc R . .
H85C H 0.5524 0.4887 0.2064 0.048 Uiso 1 1 calc R . .
C86 C 0.40907(13) 0.38067(12) 0.15845(8) 0.0270(4) Uani 1 1 d . . .
H86A H 0.4671 0.3521 0.1625 0.040 Uiso 1 1 calc R . .
H86B H 0.4017 0.3963 0.1145 0.040 Uiso 1 1 calc R . .
H86C H 0.3575 0.3405 0.1683 0.040 Uiso 1 1 calc R . .
C87 C 0.03604(10) 0.79853(10) 0.13379(7) 0.0175(3) Uani 1 1 d . . .
C88 C 0.01509(10) 0.88508(10) 0.15678(8) 0.0185(3) Uani 1 1 d . . .
C89 C -0.05959(11) 0.92255(11) 0.12977(8) 0.0229(3) Uani 1 1 d . . .
H89 H -0.0745 0.9799 0.1459 0.028 Uiso 1 1 calc R . .
C90 C -0.11244(12) 0.87797(12) 0.08004(9) 0.0264(3) Uani 1 1 d . . .
H90 H -0.1647 0.9033 0.0636 0.032 Uiso 1 1 calc R . .
C91 C -0.08804(12) 0.79616(12) 0.05471(8) 0.0249(3) Uani 1 1 d . . .
H91 H -0.1223 0.7670 0.0191 0.030 Uiso 1 1 calc R . .
C92 C -0.01453(11) 0.75520(11) 0.07996(8) 0.0206(3) Uani 1 1 d . . .
C93 C 0.07222(11) 0.94207(10) 0.20799(8) 0.0194(3) Uani 1 1 d . . .
H93 H 0.1230 0.9069 0.2224 0.023 Uiso 1 1 calc R . .
C94 C 0.11620(12) 1.02422(11) 0.18112(9) 0.0239(3) Uani 1 1 d . . .
H94A H 0.1532 1.0065 0.1437 0.036 Uiso 1 1 calc R . .
H94B H 0.1558 1.0575 0.2142 0.036 Uiso 1 1 calc R . .
H94C H 0.0676 1.0609 0.1683 0.036 Uiso 1 1 calc R . .
C95 C 0.01538(12) 0.97062(11) 0.26691(8) 0.0238(3) Uani 1 1 d . . .
H95A H -0.0333 1.0074 0.2543 0.036 Uiso 1 1 calc R . .
H95B H 0.0556 1.0041 0.2996 0.036 Uiso 1 1 calc R . .
H95C H -0.0125 0.9187 0.2845 0.036 Uiso 1 1 calc R . .
C96 C 0.00908(12) 0.66715(11) 0.04614(8) 0.0225(3) Uani 1 1 d . . .
H96 H 0.0515 0.6394 0.0750 0.027 Uiso 1 1 calc R . .
C97 C 0.06007(13) 0.68067(13) -0.01626(9) 0.0286(4) Uani 1 1 d . . .
H97A H 0.0203 0.7091 -0.0450 0.043 Uiso 1 1 calc R . .
H97B H 0.0759 0.6237 -0.0372 0.043 Uiso 1 1 calc R . .
H97C H 0.1165 0.7178 -0.0064 0.043 Uiso 1 1 calc R . .
C98 C -0.07515(12) 0.60313(12) 0.03068(9) 0.0257(3) Uani 1 1 d . . .
H98A H -0.1111 0.5981 0.0696 0.039 Uiso 1 1 calc R . .
H98B H -0.0545 0.5454 0.0148 0.039 Uiso 1 1 calc R . .
H98C H -0.1136 0.6250 -0.0023 0.039 Uiso 1 1 calc R . .
C99 C -0.00235(12) 0.13176(12) 0.41624(8) 0.0276(4) Uani 1 1 d D . .
C100 C -0.00503(14) 0.21830(13) 0.40289(9) 0.0340(4) Uani 1 1 d D . .
H100 H -0.0606 0.2386 0.3871 0.041 Uiso 1 1 calc R . .
C101 C 0.07266(15) 0.27589(14) 0.41227(10) 0.0382(5) Uani 1 1 d D . .
H101 H 0.0697 0.3349 0.4028 0.046 Uiso 1 1 calc R . .
C102 C 0.15416(14) 0.24754(13) 0.43529(10) 0.0343(4) Uani 1 1 d D . .
H102 H 0.2071 0.2869 0.4417 0.041 Uiso 1 1 calc R . .
C103 C 0.15797(13) 0.16138(13) 0.44899(9) 0.0310(4) Uani 1 1 d D . .
H103 H 0.2136 0.1416 0.4651 0.037 Uiso 1 1 calc R . .
C104 C 0.08063(12) 0.10396(12) 0.43914(9) 0.0285(4) Uani 1 1 d D . .
H104 H 0.0841 0.0448 0.4481 0.034 Uiso 1 1 calc R . .
C105 C -0.08667(14) 0.06985(14) 0.40743(10) 0.0360(4) Uani 1 1 d D . .
H10A H -0.1163 0.0656 0.4489 0.054 Uiso 1 1 calc R . .
H10B H -0.0687 0.0118 0.3901 0.054 Uiso 1 1 calc R . .
H10C H -0.1299 0.0919 0.3775 0.054 Uiso 1 1 calc R . .
C106 C 0.84507(15) 0.24052(17) 0.25347(11) 0.0441(5) Uani 1 1 d D . .
C107 C 0.8166(2) 0.31799(18) 0.28308(12) 0.0538(6) Uani 1 1 d D . .
H107 H 0.8540 0.3706 0.2815 0.065 Uiso 1 1 calc R . .
C108 C 0.7329(2) 0.3200(3) 0.31564(18) 0.0786(10) Uani 1 1 d D . .
H108 H 0.7129 0.3733 0.3363 0.094 Uiso 1 1 calc R . .
C109 C 0.6804(2) 0.2422(3) 0.3169(2) 0.0956(15) Uani 1 1 d D . .
H109 H 0.6234 0.2419 0.3387 0.115 Uiso 1 1 calc R . .
C110 C 0.7096(2) 0.1653(3) 0.2869(2) 0.0951(15) Uani 1 1 d D . .
H110 H 0.6727 0.1124 0.2885 0.114 Uiso 1 1 calc R . .
C111 C 0.79123(19) 0.16361(19) 0.25491(16) 0.0641(8) Uani 1 1 d D . .
H111 H 0.8105 0.1102 0.2339 0.077 Uiso 1 1 calc R . .
C112 C 0.9339(2) 0.2400(3) 0.21833(18) 0.0789(10) Uani 1 1 d D . .
H11A H 0.9718 0.1952 0.2335 0.118 Uiso 1 1 calc R . .
H11B H 0.9669 0.2976 0.2263 0.118 Uiso 1 1 calc R . .
H11C H 0.9213 0.2268 0.1722 0.118 Uiso 1 1 calc R . .


_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.
 Geometry restraints were applied in the refinement of the toluene
 molecules.
;

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
P1 N1 1.6456(14) . ?
P1 C1 1.6872(16) . ?
P1 C8 1.8406(16) . ?
P1 C2 1.8450(16) . ?
P1 Li2 2.614(3) . ?
N1 C26 1.4366(19) . ?
N1 Li2 2.015(3) . ?
N1 Li1 2.137(3) . ?
C1 P2 1.7058(16) . ?
C1 Li3 2.115(3) . ?
C1 Li2 2.420(3) . ?
Li1 N4 2.061(3) . ?
Li1 C50 2.261(3) . ?
Li1 P4 2.688(3) . ?
P2 N2 1.6326(14) . ?
P2 C20 1.8432(16) . ?
P2 C14 1.8531(17) . ?
P2 Li3 3.079(3) . ?
N2 C38 1.4329(19) . ?
N2 Li4 1.899(3) . ?
C2 C7 1.395(2) . ?
C2 C3 1.402(2) . ?
Li2 N4 2.055(3) . ?
Li2 P4 3.011(3) . ?
P3 N3 1.6496(14) . ?
P3 C50 1.6948(16) . ?
P3 C51 1.8381(17) . ?
P3 C57 1.8423(16) . ?
P3 Li3 2.669(3) . ?
N3 C75 1.4406(19) . ?
N3 Li4 1.948(3) . ?
N3 Li3 2.129(3) . ?
C3 C4 1.390(2) . ?
C3 H3 0.9500 . ?
Li3 C50 2.218(3) . ?
P4 N4 1.6433(14) . ?
P4 C50 1.6994(16) . ?
P4 C69 1.8360(16) . ?
P4 C63 1.8484(16) . ?
N4 C87 1.4365(19) . ?
C4 C5 1.386(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.395(2) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.397(2) . ?
C8 C9 1.402(2) . ?
C9 C10 1.394(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.390(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.396(2) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.397(2) . ?
C14 C19 1.398(2) . ?
C15 C16 1.389(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.389(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.396(2) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.393(2) . ?
C20 C25 1.406(2) . ?
C21 C22 1.396(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.389(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.392(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.390(2) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.418(2) . ?
C26 C31 1.420(2) . ?
C27 C28 1.399(2) . ?
C27 C32 1.515(2) . ?
C28 C29 1.386(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.384(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.397(2) . ?
C30 H30 0.9500 . ?
C31 C35 1.523(2) . ?
C32 C34 1.536(2) . ?
C32 C33 1.541(2) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C37 1.528(2) . ?
C35 C36 1.537(2) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.426(2) . ?
C38 C43 1.429(2) . ?
C39 C40 1.396(2) . ?
C39 C44 1.519(2) . ?
C40 C41 1.382(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.388(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.396(2) . ?
C42 H42 0.9500 . ?
C43 C47 1.524(2) . ?
C44 C46 1.529(3) . ?
C44 C45 1.535(3) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.530(3) . ?
C47 C49 1.548(3) . ?
C47 H47 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C51 C56 1.399(2) . ?
C51 C52 1.399(2) . ?
C52 C53 1.388(2) . ?
C52 H52 0.9500 . ?
C53 C54 1.387(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.384(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.399(2) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.393(2) . ?
C57 C62 1.406(2) . ?
C58 C59 1.396(2) . ?
C58 H58 0.9500 . ?
C59 C60 1.386(3) . ?
C59 H59 0.9500 . ?
C60 C61 1.391(3) . ?
C60 H60 0.9500 . ?
C61 C62 1.392(2) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C68 1.397(2) . ?
C63 C64 1.400(2) . ?
C64 C65 1.389(2) . ?
C64 H64 0.9500 . ?
C65 C66 1.394(2) . ?
C65 H65 0.9500 . ?
C66 C67 1.387(2) . ?
C66 H66 0.9500 . ?
C67 C68 1.395(2) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 C74 1.397(2) . ?
C69 C70 1.404(2) . ?
C70 C71 1.390(2) . ?
C70 H70 0.9500 . ?
C71 C72 1.390(3) . ?
C71 H71 0.9500 . ?
C72 C73 1.386(3) . ?
C72 H72 0.9500 . ?
C73 C74 1.397(2) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C75 C76 1.422(2) . ?
C75 C80 1.426(2) . ?
C76 C77 1.400(2) . ?
C76 C81 1.525(2) . ?
C77 C78 1.380(3) . ?
C77 H77 0.9500 . ?
C78 C79 1.385(2) . ?
C78 H78 0.9500 . ?
C79 C80 1.396(2) . ?
C79 H79 0.9500 . ?
C80 C84 1.521(2) . ?
C81 C83 1.533(2) . ?
C81 C82 1.538(2) . ?
C81 H81 1.0000 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 C86 1.529(2) . ?
C84 C85 1.533(3) . ?
C84 H84 1.0000 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 C88 1.420(2) . ?
C87 C92 1.425(2) . ?
C88 C89 1.397(2) . ?
C88 C93 1.522(2) . ?
C89 C90 1.387(2) . ?
C89 H89 0.9500 . ?
C90 C91 1.382(3) . ?
C90 H90 0.9500 . ?
C91 C92 1.396(2) . ?
C91 H91 0.9500 . ?
C92 C96 1.523(2) . ?
C93 C95 1.535(2) . ?
C93 C94 1.539(2) . ?
C93 H93 1.0000 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 C97 1.535(2) . ?
C96 C98 1.536(2) . ?
C96 H96 1.0000 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 C100 1.387(3) . ?
C99 C104 1.398(2) . ?
C99 C105 1.505(3) . ?
C100 C101 1.393(3) . ?
C100 H100 0.9500 . ?
C101 C102 1.383(3) . ?
C101 H101 0.9500 . ?
C102 C103 1.385(3) . ?
C102 H102 0.9500 . ?
C103 C104 1.388(3) . ?
C103 H103 0.9500 . ?
C104 H104 0.9500 . ?
C105 H10A 0.9800 . ?
C105 H10B 0.9800 . ?
C105 H10C 0.9800 . ?
C106 C107 1.375(3) . ?
C106 C111 1.381(3) . ?
C106 C112 1.493(3) . ?
C107 C108 1.402(4) . ?
C107 H107 0.9500 . ?
C108 C109 1.382(4) . ?
C108 H108 0.9500 . ?
C109 C110 1.375(5) . ?
C109 H109 0.9500 . ?
C110 C111 1.369(4) . ?
C110 H110 0.9500 . ?
C111 H111 0.9500 . ?
C112 H11A 0.9800 . ?
C112 H11B 0.9800 . ?
C112 H11C 0.9800 . ?

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 P1 C1 106.24(7) . . ?
N1 P1 C8 108.05(7) . . ?
C1 P1 C8 117.86(8) . . ?
N1 P1 C2 111.57(7) . . ?
C1 P1 C2 111.62(8) . . ?
C8 P1 C2 101.51(7) . . ?
N1 P1 Li2 50.44(8) . . ?
C1 P1 Li2 64.32(9) . . ?
C8 P1 Li2 153.28(8) . . ?
C2 P1 Li2 101.75(9) . . ?
C26 N1 P1 121.72(10) . . ?
C26 N1 Li2 145.25(13) . . ?
P1 N1 Li2 90.54(10) . . ?
C26 N1 Li1 97.81(12) . . ?
P1 N1 Li1 127.55(11) . . ?
Li2 N1 Li1 67.10(12) . . ?
P1 C1 P2 128.80(9) . . ?
P1 C1 Li3 123.66(12) . . ?
P2 C1 Li3 106.90(12) . . ?
P1 C1 Li2 76.75(10) . . ?
P2 C1 Li2 124.08(11) . . ?
Li3 C1 Li2 79.14(12) . . ?
N4 Li1 N1 98.19(13) . . ?
N4 Li1 C50 74.61(11) . . ?
N1 Li1 C50 129.51(15) . . ?
N4 Li1 P4 37.64(6) . . ?
N1 Li1 P4 127.17(13) . . ?
C50 Li1 P4 38.97(6) . . ?
N2 P2 C1 107.51(7) . . ?
N2 P2 C20 107.50(7) . . ?
C1 P2 C20 121.44(8) . . ?
N2 P2 C14 112.11(7) . . ?
C1 P2 C14 110.49(7) . . ?
C20 P2 C14 97.57(7) . . ?
N2 P2 Li3 66.42(8) . . ?
C1 P2 Li3 41.09(8) . . ?
C20 P2 Li3 135.76(8) . . ?
C14 P2 Li3 125.93(8) . . ?
C38 N2 P2 124.23(10) . . ?
C38 N2 Li4 91.24(13) . . ?
P2 N2 Li4 142.94(12) . . ?
C7 C2 C3 117.82(14) . . ?
C7 C2 P1 124.38(12) . . ?
C3 C2 P1 117.51(11) . . ?
N1 Li2 N4 102.44(14) . . ?
N1 Li2 C1 73.26(11) . . ?
N4 Li2 C1 145.95(17) . . ?
N1 Li2 P1 39.02(7) . . ?
N4 Li2 P1 140.29(14) . . ?
C1 Li2 P1 38.93(6) . . ?
N1 Li2 P4 117.55(13) . . ?
N4 Li2 P4 31.18(6) . . ?
C1 Li2 P4 120.25(13) . . ?
P1 Li2 P4 141.36(12) . . ?
N3 P3 C50 108.69(7) . . ?
N3 P3 C51 111.11(7) . . ?
C50 P3 C51 113.67(8) . . ?
N3 P3 C57 106.68(7) . . ?
C50 P3 C57 114.48(7) . . ?
C51 P3 C57 101.91(8) . . ?
N3 P3 Li3 52.90(8) . . ?
C50 P3 Li3 55.85(8) . . ?
C51 P3 Li3 133.01(9) . . ?
C57 P3 Li3 124.56(9) . . ?
C75 N3 P3 120.89(10) . . ?
C75 N3 Li4 96.10(14) . . ?
P3 N3 Li4 134.94(14) . . ?
C75 N3 Li3 137.93(13) . . ?
P3 N3 Li3 88.93(10) . . ?
Li4 N3 Li3 77.32(14) . . ?
C4 C3 C2 121.45(15) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C1 Li3 N3 151.56(17) . . ?
C1 Li3 C50 126.88(15) . . ?
N3 Li3 C50 77.36(11) . . ?
C1 Li3 P3 162.66(15) . . ?
N3 Li3 P3 38.17(6) . . ?
C50 Li3 P3 39.23(6) . . ?
C1 Li3 P2 32.01(6) . . ?
N3 Li3 P2 120.18(13) . . ?
C50 Li3 P2 140.52(14) . . ?
P3 Li3 P2 145.73(13) . . ?
N4 P4 C50 103.46(7) . . ?
N4 P4 C69 110.37(7) . . ?
C50 P4 C69 119.26(8) . . ?
N4 P4 C63 109.55(7) . . ?
C50 P4 C63 114.25(8) . . ?
C69 P4 C63 99.95(7) . . ?
N4 P4 Li1 50.00(8) . . ?
C50 P4 Li1 56.82(8) . . ?
C69 P4 Li1 116.43(8) . . ?
C63 P4 Li1 142.29(8) . . ?
N4 P4 Li2 40.36(8) . . ?
C50 P4 Li2 75.24(8) . . ?
C69 P4 Li2 150.49(8) . . ?
C63 P4 Li2 95.88(8) . . ?
Li1 P4 Li2 47.12(9) . . ?
C87 N4 P4 120.44(10) . . ?
C87 N4 Li2 123.82(13) . . ?
P4 N4 Li2 108.46(11) . . ?
C87 N4 Li1 130.68(13) . . ?
P4 N4 Li1 92.35(10) . . ?
Li2 N4 Li1 67.84(12) . . ?
C5 C4 C3 119.81(16) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
N2 Li4 N3 132.48(18) . . ?
C4 C5 C6 119.70(16) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C7 120.37(16) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C2 C7 C6 120.83(16) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C13 C8 C9 118.61(14) . . ?
C13 C8 P1 119.60(12) . . ?
C9 C8 P1 121.79(12) . . ?
C10 C9 C8 120.54(15) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C9 120.04(16) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C10 120.10(15) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 119.86(16) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C8 120.80(15) . . ?
C12 C13 H13 119.6 . . ?
C8 C13 H13 119.6 . . ?
C15 C14 C19 117.04(15) . . ?
C15 C14 P2 118.22(12) . . ?
C19 C14 P2 124.46(12) . . ?
C16 C15 C14 122.11(16) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C15 C16 C17 119.86(16) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 119.25(16) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C17 C18 C19 120.50(17) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C14 121.21(16) . . ?
C18 C19 H19 119.4 . . ?
C14 C19 H19 119.4 . . ?
C21 C20 C25 118.33(14) . . ?
C21 C20 P2 122.63(12) . . ?
C25 C20 P2 118.96(12) . . ?
C20 C21 C22 121.09(16) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C23 C22 C21 119.85(17) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 119.85(16) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C25 C24 C23 120.18(17) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C20 120.70(15) . . ?
C24 C25 H25 119.6 . . ?
C20 C25 H25 119.6 . . ?
C27 C26 C31 117.99(13) . . ?
C27 C26 N1 122.54(13) . . ?
C31 C26 N1 119.36(13) . . ?
C28 C27 C26 119.51(15) . . ?
C28 C27 C32 117.56(14) . . ?
C26 C27 C32 122.89(13) . . ?
C29 C28 C27 122.26(15) . . ?
C29 C28 H28 118.9 . . ?
C27 C28 H28 118.9 . . ?
C30 C29 C28 118.19(15) . . ?
C30 C29 H29 120.9 . . ?
C28 C29 H29 120.9 . . ?
C29 C30 C31 121.83(16) . . ?
C29 C30 H30 119.1 . . ?
C31 C30 H30 119.1 . . ?
C30 C31 C26 120.01(15) . . ?
C30 C31 C35 117.29(14) . . ?
C26 C31 C35 122.64(13) . . ?
C27 C32 C34 111.94(14) . . ?
C27 C32 C33 110.80(14) . . ?
C34 C32 C33 110.59(14) . . ?
C27 C32 H32 107.8 . . ?
C34 C32 H32 107.8 . . ?
C33 C32 H32 107.8 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 C37 112.55(13) . . ?
C31 C35 C36 110.62(13) . . ?
C37 C35 C36 108.17(13) . . ?
C31 C35 H35 108.5 . . ?
C37 C35 H35 108.5 . . ?
C36 C35 H35 108.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C43 118.41(14) . . ?
C39 C38 N2 120.49(14) . . ?
C43 C38 N2 120.88(14) . . ?
C40 C39 C38 119.64(15) . . ?
C40 C39 C44 118.16(14) . . ?
C38 C39 C44 122.15(14) . . ?
C41 C40 C39 121.57(15) . . ?
C41 C40 H40 119.2 . . ?
C39 C40 H40 119.2 . . ?
C40 C41 C42 119.14(15) . . ?
C40 C41 H41 120.4 . . ?
C42 C41 H41 120.4 . . ?
C41 C42 C43 121.86(16) . . ?
C41 C42 H42 119.1 . . ?
C43 C42 H42 119.1 . . ?
C42 C43 C38 119.15(15) . . ?
C42 C43 C47 116.99(15) . . ?
C38 C43 C47 123.83(14) . . ?
C39 C44 C46 112.20(15) . . ?
C39 C44 C45 110.33(14) . . ?
C46 C44 C45 110.89(15) . . ?
C39 C44 H44 107.7 . . ?
C46 C44 H44 107.7 . . ?
C45 C44 H44 107.7 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 C48 110.25(14) . . ?
C43 C47 C49 113.29(15) . . ?
C48 C47 C49 107.22(15) . . ?
C43 C47 H47 108.7 . . ?
C48 C47 H47 108.7 . . ?
C49 C47 H47 108.7 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
P3 C50 P4 124.68(9) . . ?
P3 C50 Li3 84.91(10) . . ?
P4 C50 Li3 132.26(12) . . ?
P3 C50 Li1 148.99(11) . . ?
P4 C50 Li1 84.21(10) . . ?
Li3 C50 Li1 81.73(12) . . ?
C56 C51 C52 117.98(15) . . ?
C56 C51 P3 123.05(13) . . ?
C52 C51 P3 118.83(12) . . ?
C53 C52 C51 121.61(16) . . ?
C53 C52 H52 119.2 . . ?
C51 C52 H52 119.2 . . ?
C54 C53 C52 119.61(17) . . ?
C54 C53 H53 120.2 . . ?
C52 C53 H53 120.2 . . ?
C55 C54 C53 120.00(17) . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C55 C56 120.30(17) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C51 C56 C55 120.48(17) . . ?
C51 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
C58 C57 C62 118.35(14) . . ?
C58 C57 P3 119.67(12) . . ?
C62 C57 P3 121.96(12) . . ?
C57 C58 C59 121.00(15) . . ?
C57 C58 H58 119.5 . . ?
C59 C58 H58 119.5 . . ?
C60 C59 C58 120.02(16) . . ?
C60 C59 H59 120.0 . . ?
C58 C59 H59 120.0 . . ?
C59 C60 C61 119.88(16) . . ?
C59 C60 H60 120.1 . . ?
C61 C60 H60 120.1 . . ?
C60 C61 C62 120.10(16) . . ?
C60 C61 H61 120.0 . . ?
C62 C61 H61 120.0 . . ?
C61 C62 C57 120.65(16) . . ?
C61 C62 H62 119.7 . . ?
C57 C62 H62 119.7 . . ?
C68 C63 C64 117.68(14) . . ?
C68 C63 P4 127.37(12) . . ?
C64 C63 P4 114.94(11) . . ?
C65 C64 C63 121.80(15) . . ?
C65 C64 H64 119.1 . . ?
C63 C64 H64 119.1 . . ?
C64 C65 C66 119.57(15) . . ?
C64 C65 H65 120.2 . . ?
C66 C65 H65 120.2 . . ?
C67 C66 C65 119.54(15) . . ?
C67 C66 H66 120.2 . . ?
C65 C66 H66 120.2 . . ?
C66 C67 C68 120.48(15) . . ?
C66 C67 H67 119.8 . . ?
C68 C67 H67 119.8 . . ?
C67 C68 C63 120.89(15) . . ?
C67 C68 H68 119.6 . . ?
C63 C68 H68 119.6 . . ?
C74 C69 C70 118.27(14) . . ?
C74 C69 P4 121.32(12) . . ?
C70 C69 P4 120.34(12) . . ?
C71 C70 C69 120.67(16) . . ?
C71 C70 H70 119.7 . . ?
C69 C70 H70 119.7 . . ?
C72 C71 C70 120.30(17) . . ?
C72 C71 H71 119.8 . . ?
C70 C71 H71 119.8 . . ?
C73 C72 C71 119.76(16) . . ?
C73 C72 H72 120.1 . . ?
C71 C72 H72 120.1 . . ?
C72 C73 C74 120.05(16) . . ?
C72 C73 H73 120.0 . . ?
C74 C73 H73 120.0 . . ?
C73 C74 C69 120.88(16) . . ?
C73 C74 H74 119.6 . . ?
C69 C74 H74 119.6 . . ?
C76 C75 C80 118.70(14) . . ?
C76 C75 N3 121.37(14) . . ?
C80 C75 N3 119.81(13) . . ?
C77 C76 C75 119.31(15) . . ?
C77 C76 C81 116.59(14) . . ?
C75 C76 C81 124.08(14) . . ?
C78 C77 C76 121.63(15) . . ?
C78 C77 H77 119.2 . . ?
C76 C77 H77 119.2 . . ?
C77 C78 C79 119.30(15) . . ?
C77 C78 H78 120.4 . . ?
C79 C78 H78 120.4 . . ?
C78 C79 C80 121.64(16) . . ?
C78 C79 H79 119.2 . . ?
C80 C79 H79 119.2 . . ?
C79 C80 C75 119.30(15) . . ?
C79 C80 C84 118.67(15) . . ?
C75 C80 C84 121.95(14) . . ?
C76 C81 C83 112.08(13) . . ?
C76 C81 C82 111.83(13) . . ?
C83 C81 C82 109.80(13) . . ?
C76 C81 H81 107.6 . . ?
C83 C81 H81 107.6 . . ?
C82 C81 H81 107.6 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C80 C84 C86 113.62(14) . . ?
C80 C84 C85 109.62(14) . . ?
C86 C84 C85 109.43(15) . . ?
C80 C84 H84 108.0 . . ?
C86 C84 H84 108.0 . . ?
C85 C84 H84 108.0 . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C88 C87 C92 118.95(14) . . ?
C88 C87 N4 120.66(14) . . ?
C92 C87 N4 120.38(14) . . ?
C89 C88 C87 119.21(15) . . ?
C89 C88 C93 117.14(14) . . ?
C87 C88 C93 123.60(14) . . ?
C90 C89 C88 121.56(16) . . ?
C90 C89 H89 119.2 . . ?
C88 C89 H89 119.2 . . ?
C91 C90 C89 119.13(16) . . ?
C91 C90 H90 120.4 . . ?
C89 C90 H90 120.4 . . ?
C90 C91 C92 121.81(16) . . ?
C90 C91 H91 119.1 . . ?
C92 C91 H91 119.1 . . ?
C91 C92 C87 119.03(15) . . ?
C91 C92 C96 117.24(15) . . ?
C87 C92 C96 123.68(14) . . ?
C88 C93 C95 112.34(13) . . ?
C88 C93 C94 111.30(14) . . ?
C95 C93 C94 108.93(14) . . ?
C88 C93 H93 108.0 . . ?
C95 C93 H93 108.0 . . ?
C94 C93 H93 108.0 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C92 C96 C97 110.16(14) . . ?
C92 C96 C98 113.73(14) . . ?
C97 C96 C98 108.95(14) . . ?
C92 C96 H96 107.9 . . ?
C97 C96 H96 107.9 . . ?
C98 C96 H96 107.9 . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C96 C98 H98A 109.5 . . ?
C96 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C96 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C100 C99 C104 118.09(17) . . ?
C100 C99 C105 121.06(18) . . ?
C104 C99 C105 120.85(18) . . ?
C99 C100 C101 120.92(19) . . ?
C99 C100 H100 119.5 . . ?
C101 C100 H100 119.5 . . ?
C102 C101 C100 120.33(19) . . ?
C102 C101 H101 119.8 . . ?
C100 C101 H101 119.8 . . ?
C101 C102 C103 119.50(19) . . ?
C101 C102 H102 120.3 . . ?
C103 C102 H102 120.3 . . ?
C102 C103 C104 120.04(19) . . ?
C102 C103 H103 120.0 . . ?
C104 C103 H103 120.0 . . ?
C103 C104 C99 121.12(18) . . ?
C103 C104 H104 119.4 . . ?
C99 C104 H104 119.4 . . ?
C99 C105 H10A 109.5 . . ?
C99 C105 H10B 109.5 . . ?
H10A C105 H10B 109.5 . . ?
C99 C105 H10C 109.5 . . ?
H10A C105 H10C 109.5 . . ?
H10B C105 H10C 109.5 . . ?
C107 C106 C111 120.5(3) . . ?
C107 C106 C112 119.7(3) . . ?
C111 C106 C112 119.8(3) . . ?
C106 C107 C108 120.5(3) . . ?
C106 C107 H107 119.7 . . ?
C108 C107 H107 119.7 . . ?
C109 C108 C107 118.1(3) . . ?
C109 C108 H108 121.0 . . ?
C107 C108 H108 121.0 . . ?
C110 C109 C108 120.7(3) . . ?
C110 C109 H109 119.6 . . ?
C108 C109 H109 119.6 . . ?
C111 C110 C109 121.0(3) . . ?
C111 C110 H110 119.5 . . ?
C109 C110 H110 119.5 . . ?
C110 C111 C106 119.1(3) . . ?
C110 C111 H111 120.4 . . ?
C106 C111 H111 120.4 . . ?
C106 C112 H11A 109.5 . . ?
C106 C112 H11B 109.5 . . ?
H11A C112 H11B 109.5 . . ?
C106 C112 H11C 109.5 . . ?
H11A C112 H11C 109.5 . . ?
H11B C112 H11C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.845
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.075
_database_code_depnum_ccdc_archive 'CCDC 997641'
#######################################################################
#
#                 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_compound2'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C122 H132 Li4 N4 P4'
_chemical_formula_weight         1805.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-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                   18.743(4)
_cell_length_b                   34.226(7)
_cell_length_c                   17.098(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.70(3)
_cell_angle_gamma                90.00
_cell_volume                     10964(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    46366
_cell_measurement_theta_min      1.19
_cell_measurement_theta_max      31.49

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3856
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9884
_exptl_absorpt_correction_T_max  0.9965
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71090
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'Australian Synchrotron'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_measurement_device_type  'ADSC quantum 210r'
_diffrn_measurement_method       'f\ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            55786
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_sigmaI/netI    0.0592
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.19
_diffrn_reflns_theta_max         31.49
_reflns_number_total             15595
_reflns_number_gt                11270
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0851P)²+1.3581P] 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     SHELXL
_refine_ls_extinction_coef       0.0063(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         15595
_refine_ls_number_parameters     595
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0566
_refine_ls_wR_factor_ref         0.1546
_refine_ls_wR_factor_gt          0.1466
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.35681(2) 0.119446(11) 0.19914(2) 0.02808(10) Uani 1 1 d . . .
N1 N 0.37222(7) 0.11074(4) 0.29331(7) 0.0331(3) Uani 1 1 d . . .
C1 C 0.43439(9) 0.13453(6) 0.16159(9) 0.0447(4) Uani 1 1 d . . .
Li1 Li 0.5428(3) 0.10876(15) 0.1240(4) 0.0386(12) Uani 0.50 1 d P . -1
P2 P 0.44365(2) 0.166090(11) 0.08493(2) 0.02821(10) Uani 1 1 d . . .
N2 N 0.52938(7) 0.16674(4) 0.07303(8) 0.0362(3) Uani 1 1 d . . .
Li2 Li 0.5593(4) 0.16282(15) 0.1997(3) 0.0420(13) Uani 0.50 1 d P . -1
C3 C 0.28897(10) 0.19081(4) 0.22000(10) 0.0384(4) Uani 1 1 d . . .
H3 H 0.3276 0.1957 0.2559 0.046 Uiso 1 1 calc R . .
Li3 Li 0.4880(6) 0.1041(4) 0.2627(8) 0.029(3) Uani 0.25 1 d PU . -1
C4 C 0.23791(11) 0.21964(5) 0.20655(12) 0.0480(5) Uani 1 1 d . . .
H4 H 0.2416 0.2439 0.2334 0.058 Uiso 1 1 calc R . .
Li4 Li 0.4331(7) 0.1410(3) 0.3590(7) 0.037(2) Uani 0.25 1 d P . -1
C5 C 0.18209(11) 0.21307(5) 0.15450(13) 0.0505(5) Uani 1 1 d . . .
H5 H 0.1469 0.2327 0.1457 0.061 Uiso 1 1 calc R . .
C6 C 0.17709(10) 0.17801(5) 0.11487(11) 0.0436(4) Uani 1 1 d . . .
H6 H 0.1387 0.1737 0.0784 0.052 Uiso 1 1 calc R . .
C7 C 0.22823(9) 0.14883(4) 0.12817(9) 0.0339(3) Uani 1 1 d . . .
H7 H 0.2245 0.1248 0.1004 0.041 Uiso 1 1 calc R . .
C8 C 0.31892(9) 0.07437(4) 0.15681(8) 0.0326(3) Uani 1 1 d . . .
C9 C 0.25281(10) 0.05994(4) 0.17847(9) 0.0360(3) Uani 1 1 d . . .
H9 H 0.2257 0.0739 0.2154 0.043 Uiso 1 1 calc R . .
C10 C 0.22592(13) 0.02516(5) 0.14651(10) 0.0506(5) Uani 1 1 d . . .
H10 H 0.1810 0.0154 0.1618 0.061 Uiso 1 1 calc R . .
C11 C 0.26553(17) 0.00506(5) 0.09211(11) 0.0647(7) Uani 1 1 d . . .
H11 H 0.2476 -0.0186 0.0703 0.078 Uiso 1 1 calc R . .
C12 C 0.33060(16) 0.01915(6) 0.06956(11) 0.0604(6) Uani 1 1 d . . .
H12 H 0.3570 0.0054 0.0317 0.073 Uiso 1 1 calc R . .
C13 C 0.35747(12) 0.05332(5) 0.10213(9) 0.0454(4) Uani 1 1 d . . .
H13 H 0.4028 0.0626 0.0871 0.054 Uiso 1 1 calc R . .
C14 C 0.40925(8) 0.21581(5) 0.10417(8) 0.0329(3) Uani 1 1 d . . .
C15 C 0.43771(10) 0.23553(7) 0.16969(11) 0.0517(5) Uani 1 1 d . . .
H15 H 0.4742 0.2232 0.2006 0.062 Uiso 1 1 calc R . .
C16 C 0.41477(11) 0.27209(7) 0.19088(12) 0.0567(6) Uani 1 1 d . . .
H16 H 0.4348 0.2844 0.2363 0.068 Uiso 1 1 calc R . .
C17 C 0.36274(10) 0.29101(6) 0.14638(11) 0.0439(4) Uani 1 1 d . . .
H17 H 0.3473 0.3164 0.1604 0.053 Uiso 1 1 calc R . .
C18 C 0.33339(9) 0.27255(5) 0.08111(9) 0.0365(3) Uani 1 1 d . . .
H18 H 0.2976 0.2854 0.0500 0.044 Uiso 1 1 calc R . .
C19 C 0.35607(8) 0.23521(4) 0.06068(8) 0.0324(3) Uani 1 1 d . . .
H19 H 0.3348 0.2227 0.0162 0.039 Uiso 1 1 calc R . .
C20 C 0.39678(8) 0.15783(4) -0.00979(8) 0.0303(3) Uani 1 1 d . . .
C21 C 0.34524(9) 0.12918(5) -0.02178(9) 0.0369(3) Uani 1 1 d . . .
H21 H 0.3351 0.1117 0.0196 0.044 Uiso 1 1 calc R . .
C22 C 0.30793(10) 0.12540(5) -0.09340(10) 0.0423(4) Uani 1 1 d . . .
H22 H 0.2732 0.1054 -0.1004 0.051 Uiso 1 1 calc R . .
C23 C 0.32174(10) 0.15086(5) -0.15413(9) 0.0392(4) Uani 1 1 d . . .
H23 H 0.2962 0.1485 -0.2027 0.047 Uiso 1 1 calc R . .
C24 C 0.37307(9) 0.17977(5) -0.14360(8) 0.0359(3) Uani 1 1 d . . .
H24 H 0.3828 0.1972 -0.1852 0.043 Uiso 1 1 calc R . .
C25 C 0.41040(9) 0.18327(4) -0.07227(8) 0.0308(3) Uani 1 1 d . . .
H25 H 0.4455 0.2031 -0.0657 0.037 Uiso 1 1 calc R . .
C26 C 0.32440(9) 0.08505(5) 0.33422(8) 0.0338(3) Uani 1 1 d . . .
C27 C 0.26383(9) 0.09943(5) 0.37255(8) 0.0366(3) Uani 1 1 d . . .
C28 C 0.21809(9) 0.07286(6) 0.40816(9) 0.0409(4) Uani 1 1 d . . .
H28 H 0.1771 0.0826 0.4332 0.049 Uiso 1 1 calc R . .
C29 C 0.23039(10) 0.03325(6) 0.40810(10) 0.0438(4) Uani 1 1 d . . .
H29 H 0.1975 0.0158 0.4307 0.053 Uiso 1 1 calc R . .
C30 C 0.29133(10) 0.01949(5) 0.37468(10) 0.0424(4) Uani 1 1 d . . .
H30 H 0.3012 -0.0077 0.3764 0.051 Uiso 1 1 calc R . .
C31 C 0.33906(9) 0.04445(5) 0.33824(8) 0.0362(3) Uani 1 1 d . . .
C32 C 0.24496(10) 0.14257(5) 0.37927(9) 0.0412(4) Uani 1 1 d . . .
H32 H 0.2823 0.1580 0.3525 0.049 Uiso 1 1 calc R . .
C33 C 0.24417(11) 0.15570(6) 0.46561(10) 0.0480(4) Uani 1 1 d . . .
H33A H 0.2069 0.1414 0.4927 0.072 Uiso 1 1 calc R . .
H33B H 0.2344 0.1838 0.4680 0.072 Uiso 1 1 calc R . .
H33C H 0.2907 0.1503 0.4909 0.072 Uiso 1 1 calc R . .
C34 C 0.17286(10) 0.15187(6) 0.33993(11) 0.0458(4) Uani 1 1 d . . .
H34A H 0.1725 0.1428 0.2855 0.069 Uiso 1 1 calc R . .
H34B H 0.1648 0.1801 0.3410 0.069 Uiso 1 1 calc R . .
H34C H 0.1350 0.1386 0.3680 0.069 Uiso 1 1 calc R . .
C35 C 0.40721(9) 0.02652(5) 0.30758(9) 0.0364(3) Uani 1 1 d . . .
H35 H 0.4275 0.0452 0.2691 0.044 Uiso 1 1 calc R . .
C36 C 0.46157(9) 0.02169(5) 0.37517(10) 0.0395(3) Uani 1 1 d . . .
H36A H 0.4444 0.0020 0.4118 0.059 Uiso 1 1 calc R . .
H36B H 0.4679 0.0467 0.4024 0.059 Uiso 1 1 calc R . .
H36C H 0.5074 0.0132 0.3547 0.059 Uiso 1 1 calc R . .
C37 C 0.39438(10) -0.01248(5) 0.26596(9) 0.0410(4) Uani 1 1 d . . .
H37A H 0.4385 -0.0210 0.2416 0.061 Uiso 1 1 calc R . .
H37B H 0.3566 -0.0094 0.2255 0.061 Uiso 1 1 calc R . .
H37C H 0.3798 -0.0321 0.3040 0.061 Uiso 1 1 calc R . .
C38 C 0.56469(8) 0.17905(4) 0.00464(10) 0.0354(3) Uani 1 1 d . . .
C39 C 0.59819(9) 0.21625(4) 0.00205(12) 0.0411(4) Uani 1 1 d . . .
C40 C 0.63597(10) 0.22671(5) -0.06371(13) 0.0482(4) Uani 1 1 d . . .
H40 H 0.6578 0.2517 -0.0653 0.058 Uiso 1 1 calc R . .
C41 C 0.64261(10) 0.20198(5) -0.12638(12) 0.0467(4) Uani 1 1 d . . .
H41 H 0.6687 0.2098 -0.1705 0.056 Uiso 1 1 calc R . .
C42 C 0.61053(10) 0.16517(5) -0.12434(11) 0.0408(4) Uani 1 1 d . . .
H42 H 0.6146 0.1481 -0.1678 0.049 Uiso 1 1 calc R . .
C43 C 0.57250(9) 0.15298(4) -0.05955(10) 0.0347(3) Uani 1 1 d . . .
C44 C 0.59535(10) 0.24451(5) 0.07038(14) 0.0477(4) Uani 1 1 d . . .
H44 H 0.5686 0.2314 0.1128 0.057 Uiso 1 1 calc R . .
C45 C 0.67021(10) 0.25425(5) 0.10337(13) 0.0475(4) Uani 1 1 d . . .
H45A H 0.6964 0.2690 0.0643 0.071 Uiso 1 1 calc R . .
H45B H 0.6958 0.2300 0.1160 0.071 Uiso 1 1 calc R . .
H45C H 0.6662 0.2700 0.1509 0.071 Uiso 1 1 calc R . .
C46 C 0.55531(12) 0.28214(6) 0.04821(18) 0.0691(7) Uani 1 1 d . . .
H46A H 0.5827 0.2968 0.0101 0.104 Uiso 1 1 calc R . .
H46B H 0.5493 0.2981 0.0951 0.104 Uiso 1 1 calc R . .
H46C H 0.5083 0.2755 0.0252 0.104 Uiso 1 1 calc R . .
C47 C 0.54399(10) 0.11138(4) -0.05907(9) 0.0371(3) Uani 1 1 d . . .
H47 H 0.5100 0.1092 -0.0153 0.044 Uiso 1 1 calc R . .
C48 C 0.60433(11) 0.08229(5) -0.04351(10) 0.0442(4) Uani 1 1 d . . .
H48A H 0.6379 0.0834 -0.0863 0.066 Uiso 1 1 calc R . .
H48B H 0.5846 0.0559 -0.0402 0.066 Uiso 1 1 calc R . .
H48C H 0.6293 0.0889 0.0059 0.066 Uiso 1 1 calc R . .
C49 C 0.50359(11) 0.09964(5) -0.13537(11) 0.0473(4) Uani 1 1 d . . .
H49A H 0.4658 0.1188 -0.1471 0.071 Uiso 1 1 calc R . .
H49B H 0.4823 0.0737 -0.1290 0.071 Uiso 1 1 calc R . .
H49C H 0.5369 0.0990 -0.1784 0.071 Uiso 1 1 calc R . .
C50 C 0.15661(12) 0.13277(6) 0.67244(14) 0.0569(5) Uani 1 1 d D . .
H50 H 0.1532 0.1549 0.6390 0.068 Uiso 1 1 calc R . .
C51 C 0.21494(11) 0.10975(7) 0.67105(12) 0.0542(5) Uani 1 1 d D . .
H51 H 0.2527 0.1161 0.6374 0.065 Uiso 1 1 calc R . .
C52 C 0.22028(13) 0.07733(6) 0.71770(15) 0.0623(6) Uani 1 1 d D . .
H52 H 0.2610 0.0608 0.7157 0.075 Uiso 1 1 calc R . .
C53 C 0.16560(17) 0.06885(7) 0.76790(17) 0.0823(9) Uani 1 1 d D . .
H53 H 0.1690 0.0467 0.8012 0.099 Uiso 1 1 calc R . .
C54 C 0.10614(14) 0.09278(8) 0.76938(15) 0.0714(7) Uani 1 1 d D . .
H54 H 0.0683 0.0871 0.8034 0.086 Uiso 1 1 calc R . .
C55 C 0.10248(12) 0.12457(6) 0.72157(14) 0.0575(5) Uani 1 1 d D . .
H55 H 0.0619 0.1412 0.7224 0.069 Uiso 1 1 calc R . .
Li3A Li 0.4739(9) 0.1188(4) 0.2823(9) 0.045(3) Uani 0.25 1 d P . -2
Li4A Li 0.3893(8) 0.1449(4) 0.3815(7) 0.043(3) Uani 0.25 1 d P . -1
C2 C 0.28476(8) 0.15466(4) 0.18190(8) 0.0285(3) 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.
 The Li atoms have been refined with 50% occupancy for Li1 and Li2, and 25%
 occupancy for Li3, Li3A, Li4 and Li4A, respectively, with half a molecule
 in the asymmetric unit to give a total of 4 Li per full molecule.
 Severely disordered solvent of crystallization, benzene, has been removed
 using PLATON/SQUEEZE, removing 362 electrons per unit cell, see appended
 details. To account for the removed electron density, two benzene (C6H14)
 have been added to the molecular formula, i.e. C12H12 in total, and has
 been included in density, F(000), etc. A more ordered benzene molecule has
 been refined using geometry restraints.
;

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
P1 N1 1.6544(13) . ?
P1 C1 1.6877(18) . ?
P1 C2 1.8276(16) . ?
P1 C8 1.8379(16) . ?
P1 Li2 2.741(6) 2_655 ?
P1 Li3 3.009(13) 2_655 ?
N1 C26 1.4501(19) . ?
N1 Li4 1.888(11) . ?
N1 Li4A 1.927(11) . ?
N1 Li3A 1.940(16) . ?
N1 Li1 2.099(6) 2_655 ?
N1 Li2 2.198(5) 2_655 ?
N1 Li3 2.259(11) . ?
C1 P2 1.7112(17) . ?
C1 Li3A 2.017(16) 2_655 ?
C1 Li3 2.184(14) 2_655 ?
C1 Li3 2.232(13) . ?
C1 Li3A 2.237(16) . ?
C1 Li1 2.324(6) . ?
C1 Li4 2.528(14) 2_655 ?
C1 Li2 2.562(6) 2_655 ?
C1 Li2 2.598(7) . ?
Li1 N1 2.099(6) 2_655 ?
Li1 N2 2.179(5) . ?
Li1 C26 2.694(6) 2_655 ?
P2 N2 1.6259(14) . ?
P2 C20 1.8412(16) . ?
P2 C14 1.8525(16) . ?
P2 Li4 2.619(12) 2_655 ?
N2 C38 1.424(2) . ?
N2 Li4 1.603(11) 2_655 ?
N2 Li4A 1.849(14) 2_655 ?
N2 Li2 2.224(6) . ?
Li2 N1 2.198(5) 2_655 ?
Li2 C1 2.562(6) 2_655 ?
Li2 P1 2.741(6) 2_655 ?
C3 C4 1.389(3) . ?
C3 C2 1.399(2) . ?
C3 H3 0.9500 . ?
Li3 C1 2.184(14) 2_655 ?
Li3 P1 3.009(13) 2_655 ?
C4 C5 1.372(3) . ?
C4 H4 0.9500 . ?
Li4 N2 1.603(11) 2_655 ?
Li4 C1 2.528(14) 2_655 ?
Li4 P2 2.619(12) 2_655 ?
Li4 C38 2.670(12) 2_655 ?
C5 C6 1.380(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.398(2) . ?
C6 H6 0.9500 . ?
C7 C2 1.396(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.394(2) . ?
C8 C13 1.398(2) . ?
C9 C10 1.398(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.377(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.384(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.394(2) . ?
C14 C15 1.400(2) . ?
C15 C16 1.375(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.380(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.382(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.395(2) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.388(2) . ?
C20 C25 1.4074(19) . ?
C21 C22 1.398(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.386(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.393(2) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.416(2) . ?
C26 C31 1.418(2) . ?
C26 Li1 2.694(6) 2_655 ?
C27 C28 1.401(2) . ?
C27 C32 1.524(3) . ?
C28 C29 1.375(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.375(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.397(2) . ?
C30 H30 0.9500 . ?
C31 C35 1.524(2) . ?
C32 C34 1.525(3) . ?
C32 C33 1.544(2) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.527(2) . ?
C35 C37 1.528(2) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.421(2) . ?
C38 C43 1.425(2) . ?
C38 Li4A 2.409(11) 2_655 ?
C38 Li4 2.670(12) 2_655 ?
C39 C40 1.393(3) . ?
C39 C44 1.519(3) . ?
C40 C41 1.374(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.397(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.399(2) . ?
C42 H42 0.9500 . ?
C43 C47 1.521(2) . ?
C44 C46 1.533(3) . ?
C44 C45 1.533(3) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.524(2) . ?
C47 C49 1.542(3) . ?
C47 H47 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.348(3) . ?
C50 C55 1.365(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.368(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.387(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.384(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.362(3) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
Li3A C1 2.017(16) 2_655 ?
Li4A N2 1.849(14) 2_655 ?
Li4A C38 2.409(11) 2_655 ?

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 P1 C1 107.33(8) . . ?
N1 P1 C2 112.50(7) . . ?
C1 P1 C2 112.19(8) . . ?
N1 P1 C8 106.64(7) . . ?
C1 P1 C8 115.74(9) . . ?
C2 P1 C8 102.42(7) . . ?
N1 P1 Li2 53.32(12) . 2_655 ?
C1 P1 Li2 65.77(15) . 2_655 ?
C2 P1 Li2 98.76(15) . 2_655 ?
C8 P1 Li2 155.67(13) . 2_655 ?
N1 P1 Li3 67.5(2) . 2_655 ?
C1 P1 Li3 45.4(3) . 2_655 ?
C2 P1 Li3 148.8(2) . 2_655 ?
C8 P1 Li3 107.4(2) . 2_655 ?
Li2 P1 Li3 54.9(3) 2_655 2_655 ?
C26 N1 P1 119.08(10) . . ?
C26 N1 Li4 114.7(4) . . ?
P1 N1 Li4 124.4(4) . . ?
C26 N1 Li4A 94.6(5) . . ?
P1 N1 Li4A 132.3(4) . . ?
Li4 N1 Li4A 28.1(5) . . ?
C26 N1 Li3A 139.1(5) . . ?
P1 N1 Li3A 91.3(5) . . ?
Li4 N1 Li3A 53.2(6) . . ?
Li4A N1 Li3A 81.3(7) . . ?
C26 N1 Li1 97.04(18) . 2_655 ?
P1 N1 Li1 140.24(19) . 2_655 ?
Li4 N1 Li1 35.3(4) . 2_655 ?
Li4A N1 Li1 52.2(4) . 2_655 ?
Li3A N1 Li1 48.9(5) . 2_655 ?
C26 N1 Li2 146.49(18) . 2_655 ?
P1 N1 Li2 89.54(15) . 2_655 ?
Li4 N1 Li2 34.9(4) . 2_655 ?
Li4A N1 Li2 51.8(5) . 2_655 ?
Li3A N1 Li2 46.8(5) . 2_655 ?
Li1 N1 Li2 63.8(2) 2_655 2_655 ?
C26 N1 Li3 131.5(3) . . ?
P1 N1 Li3 86.2(3) . . ?
Li4 N1 Li3 68.0(6) . . ?
Li4A N1 Li3 96.0(6) . . ?
Li3A N1 Li3 16.0(4) . . ?
Li1 N1 Li3 55.8(4) 2_655 . ?
Li2 N1 Li3 62.0(4) 2_655 . ?
P1 C1 P2 126.33(11) . . ?
P1 C1 Li3A 118.0(5) . 2_655 ?
P2 C1 Li3A 115.4(5) . 2_655 ?
P1 C1 Li3 101.2(3) . 2_655 ?
P2 C1 Li3 132.4(3) . 2_655 ?
Li3A C1 Li3 17.6(4) 2_655 2_655 ?
P1 C1 Li3 86.3(3) . . ?
P2 C1 Li3 146.6(3) . . ?
Li3A C1 Li3 31.7(5) 2_655 . ?
Li3 C1 Li3 16.5(6) 2_655 . ?
P1 C1 Li3A 80.8(4) . . ?
P2 C1 Li3A 145.1(4) . . ?
Li3A C1 Li3A 40.8(8) 2_655 . ?
Li3 C1 Li3A 30.9(5) 2_655 . ?
Li3 C1 Li3A 17.1(4) . . ?
P1 C1 Li1 139.43(18) . . ?
P2 C1 Li1 85.31(15) . . ?
Li3A C1 Li1 44.8(4) 2_655 . ?
Li3 C1 Li1 53.8(3) 2_655 . ?
Li3 C1 Li1 70.1(3) . . ?
Li3A C1 Li1 84.0(5) . . ?
P1 C1 Li4 160.2(3) . 2_655 ?
P2 C1 Li4 73.5(3) . 2_655 ?
Li3A C1 Li4 42.5(5) 2_655 2_655 ?
Li3 C1 Li4 59.0(4) 2_655 2_655 ?
Li3 C1 Li4 74.2(4) . 2_655 ?
Li3A C1 Li4 81.4(5) . 2_655 ?
Li1 C1 Li4 28.9(3) . 2_655 ?
P1 C1 Li2 77.31(16) . 2_655 ?
P2 C1 Li2 117.89(16) . 2_655 ?
Li3A C1 Li2 69.2(4) 2_655 2_655 ?
Li3 C1 Li2 67.6(3) 2_655 2_655 ?
Li3 C1 Li2 56.8(4) . 2_655 ?
Li3A C1 Li2 39.8(4) . 2_655 ?
Li1 C1 Li2 112.5(2) . 2_655 ?
Li4 C1 Li2 94.4(3) 2_655 2_655 ?
P1 C1 Li2 143.01(15) . . ?
P2 C1 Li2 81.12(14) . . ?
Li3A C1 Li2 39.8(5) 2_655 . ?
Li3 C1 Li2 56.6(4) 2_655 . ?
Li3 C1 Li2 66.3(3) . . ?
Li3A C1 Li2 65.6(4) . . ?
Li1 C1 Li2 54.69(18) . . ?
Li4 C1 Li2 28.4(3) 2_655 . ?
Li2 C1 Li2 67.1(2) 2_655 . ?
N1 Li1 N2 108.4(2) 2_655 . ?
N1 Li1 C1 116.9(3) 2_655 . ?
N2 Li1 C1 70.92(17) . . ?
N1 Li1 C26 32.29(10) 2_655 2_655 ?
N2 Li1 C26 118.4(2) . 2_655 ?
C1 Li1 C26 148.1(3) . 2_655 ?
N2 P2 C1 103.14(8) . . ?
N2 P2 C20 109.85(7) . . ?
C1 P2 C20 121.35(8) . . ?
N2 P2 C14 111.11(7) . . ?
C1 P2 C14 113.59(9) . . ?
C20 P2 C14 97.92(7) . . ?
N2 P2 Li4 35.5(3) . 2_655 ?
C1 P2 Li4 67.7(3) . 2_655 ?
C20 P2 Li4 131.6(3) . 2_655 ?
C14 P2 Li4 122.9(3) . 2_655 ?
C38 N2 Li4 123.6(5) . 2_655 ?
C38 N2 P2 126.28(13) . . ?
Li4 N2 P2 108.4(5) 2_655 . ?
C38 N2 Li4A 93.9(4) . 2_655 ?
Li4 N2 Li4A 30.1(5) 2_655 2_655 ?
P2 N2 Li4A 138.4(4) . 2_655 ?
C38 N2 Li1 123.13(19) . . ?
Li4 N2 Li1 33.6(5) 2_655 . ?
P2 N2 Li1 92.34(17) . . ?
Li4A N2 Li1 51.6(4) 2_655 . ?
C38 N2 Li2 135.0(2) . . ?
Li4 N2 Li2 33.8(4) 2_655 . ?
P2 N2 Li2 95.66(19) . . ?
Li4A N2 Li2 52.1(5) 2_655 . ?
Li1 N2 Li2 62.2(2) . . ?
N1 Li2 N2 103.4(2) 2_655 . ?
N1 Li2 C1 68.40(16) 2_655 2_655 ?
N2 Li2 C1 158.1(3) . 2_655 ?
N1 Li2 C1 103.4(2) 2_655 . ?
N2 Li2 C1 65.14(17) . . ?
C1 Li2 C1 96.2(2) 2_655 . ?
N1 Li2 P1 37.13(9) 2_655 2_655 ?
N2 Li2 P1 140.4(2) . 2_655 ?
C1 Li2 P1 36.92(9) 2_655 2_655 ?
C1 Li2 P1 116.9(2) . 2_655 ?
C4 C3 C2 121.46(18) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C1 Li3 C1 120.8(5) 2_655 . ?
C1 Li3 N1 116.2(6) 2_655 . ?
C1 Li3 N1 73.7(4) . . ?
C1 Li3 P1 33.38(18) 2_655 2_655 ?
C1 Li3 P1 119.7(4) . 2_655 ?
N1 Li3 P1 149.5(6) . 2_655 ?
C5 C4 C3 119.95(16) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
N2 Li4 N1 167.7(9) 2_655 . ?
N2 Li4 C1 74.8(5) 2_655 2_655 ?
N1 Li4 C1 116.6(6) . 2_655 ?
N2 Li4 P2 36.1(3) 2_655 2_655 ?
N1 Li4 P2 155.4(7) . 2_655 ?
C1 Li4 P2 38.8(2) 2_655 2_655 ?
N2 Li4 C38 26.4(3) 2_655 2_655 ?
N1 Li4 C38 141.3(7) . 2_655 ?
C1 Li4 C38 100.1(4) 2_655 2_655 ?
P2 Li4 C38 62.0(2) 2_655 2_655 ?
C4 C5 C6 120.04(17) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C7 120.33(19) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C2 C7 C6 120.54(15) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C9 C8 C13 118.42(16) . . ?
C9 C8 P1 121.93(11) . . ?
C13 C8 P1 119.64(14) . . ?
C8 C9 C10 120.73(17) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C11 C10 C9 119.3(2) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C12 C11 C10 120.61(18) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 119.88(19) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C8 121.0(2) . . ?
C12 C13 H13 119.5 . . ?
C8 C13 H13 119.5 . . ?
C19 C14 C15 116.53(15) . . ?
C19 C14 P2 126.15(11) . . ?
C15 C14 P2 117.29(13) . . ?
C16 C15 C14 122.33(17) . . ?
C16 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C15 C16 C17 120.20(16) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C18 119.23(17) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C17 C18 C19 120.27(16) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C14 C19 C18 121.43(14) . . ?
C14 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C21 C20 C25 117.78(13) . . ?
C21 C20 P2 123.40(11) . . ?
C25 C20 P2 118.70(11) . . ?
C20 C21 C22 121.53(14) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C23 C22 C21 119.89(15) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 119.69(15) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C23 C24 C25 120.20(14) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C20 120.91(14) . . ?
C24 C25 H25 119.5 . . ?
C20 C25 H25 119.5 . . ?
C27 C26 C31 118.37(14) . . ?
C27 C26 N1 121.88(15) . . ?
C31 C26 N1 119.73(14) . . ?
C27 C26 Li1 121.30(16) . 2_655 ?
C31 C26 Li1 96.09(15) . 2_655 ?
N1 C26 Li1 50.66(14) . 2_655 ?
C28 C27 C26 119.01(16) . . ?
C28 C27 C32 116.73(15) . . ?
C26 C27 C32 124.25(14) . . ?
C29 C28 C27 122.33(16) . . ?
C29 C28 H28 118.8 . . ?
C27 C28 H28 118.8 . . ?
C28 C29 C30 118.63(16) . . ?
C28 C29 H29 120.7 . . ?
C30 C29 H29 120.7 . . ?
C29 C30 C31 121.78(17) . . ?
C29 C30 H30 119.1 . . ?
C31 C30 H30 119.1 . . ?
C30 C31 C26 119.68(16) . . ?
C30 C31 C35 117.49(15) . . ?
C26 C31 C35 122.77(14) . . ?
C27 C32 C34 111.94(15) . . ?
C27 C32 C33 111.29(15) . . ?
C34 C32 C33 109.13(15) . . ?
C27 C32 H32 108.1 . . ?
C34 C32 H32 108.1 . . ?
C33 C32 H32 108.1 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 C36 109.31(13) . . ?
C31 C35 C37 112.94(14) . . ?
C36 C35 C37 110.49(14) . . ?
C31 C35 H35 108.0 . . ?
C36 C35 H35 108.0 . . ?
C37 C35 H35 108.0 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 N2 120.48(14) . . ?
C39 C38 C43 118.78(15) . . ?
N2 C38 C43 120.50(13) . . ?
C39 C38 Li4A 108.2(3) . 2_655 ?
N2 C38 Li4A 50.0(4) . 2_655 ?
C43 C38 Li4A 106.0(3) . 2_655 ?
C39 C38 Li4 117.9(3) . 2_655 ?
N2 C38 Li4 30.0(3) . 2_655 ?
C43 C38 Li4 111.6(3) . 2_655 ?
Li4A C38 Li4 20.2(4) 2_655 2_655 ?
C40 C39 C38 119.41(16) . . ?
C40 C39 C44 119.17(15) . . ?
C38 C39 C44 121.40(16) . . ?
C41 C40 C39 122.08(15) . . ?
C41 C40 H40 119.0 . . ?
C39 C40 H40 119.0 . . ?
C40 C41 C42 119.15(16) . . ?
C40 C41 H41 120.4 . . ?
C42 C41 H41 120.4 . . ?
C41 C42 C43 121.25(16) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 H42 119.4 . . ?
C42 C43 C38 119.30(14) . . ?
C42 C43 C47 118.09(14) . . ?
C38 C43 C47 122.54(13) . . ?
C39 C44 C46 111.90(19) . . ?
C39 C44 C45 111.65(15) . . ?
C46 C44 C45 110.13(14) . . ?
C39 C44 H44 107.7 . . ?
C46 C44 H44 107.7 . . ?
C45 C44 H44 107.7 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 C48 110.70(15) . . ?
C43 C47 C49 113.78(14) . . ?
C48 C47 C49 108.70(13) . . ?
C43 C47 H47 107.8 . . ?
C48 C47 H47 107.8 . . ?
C49 C47 H47 107.8 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 C55 120.6(2) . . ?
C51 C50 H50 119.7 . . ?
C55 C50 H50 119.7 . . ?
C50 C51 C52 120.6(2) . . ?
C50 C51 H51 119.7 . . ?
C52 C51 H51 119.7 . . ?
C51 C52 C53 119.2(2) . . ?
C51 C52 H52 120.4 . . ?
C53 C52 H52 120.4 . . ?
C54 C53 C52 119.9(2) . . ?
C54 C53 H53 120.1 . . ?
C52 C53 H53 120.1 . . ?
C55 C54 C53 119.2(2) . . ?
C55 C54 H54 120.4 . . ?
C53 C54 H54 120.4 . . ?
C54 C55 C50 120.6(2) . . ?
C54 C55 H55 119.7 . . ?
C50 C55 H55 119.7 . . ?
N1 Li3A C1 144.8(8) . 2_655 ?
N1 Li3A C1 79.9(6) . . ?
C1 Li3A C1 129.0(7) 2_655 . ?
N2 Li4A N1 133.7(9) 2_655 . ?
N2 Li4A C38 36.1(2) 2_655 2_655 ?
N1 Li4A C38 166.9(8) . 2_655 ?
C7 C2 C3 117.65(15) . . ?
C7 C2 P1 123.69(11) . . ?
C3 C2 P1 118.47(13) . . ?

_diffrn_measured_fraction_theta_max 0.855
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.057
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 0.000 -0.018 1210.4 180.9
2 0.500 0.500 -0.083 1210.2 180.9
_platon_squeeze_details          
;
;
_database_code_depnum_ccdc_archive 'CCDC 997642'
#######################################################################
#
#                 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_compound3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H54 Li N O2 P2'
_chemical_formula_weight         709.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

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

_cell_length_a                   9.9994(2)
_cell_length_b                   20.3004(3)
_cell_length_c                   20.0691(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.269(2)
_cell_angle_gamma                90.00
_cell_volume                     3995.32(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    14695
_cell_measurement_theta_min      2.0653
_cell_measurement_theta_max      29.9425

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.35
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1520
_exptl_absorpt_coefficient_mu    0.146
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9306
_exptl_absorpt_correction_T_max  0.9507
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30658
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.07
_diffrn_reflns_theta_max         27.00
_reflns_number_total             8728
_reflns_number_gt                7299
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0386P)²+1.9629P] 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         8728
_refine_ls_number_parameters     510
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.0941
_refine_ls_wR_factor_gt          0.0872
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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
P1 P 0.79051(3) 0.024210(16) 0.760360(17) 0.01616(8) Uani 1 1 d . . .
O1 O 0.49441(10) 0.20859(5) 0.76482(6) 0.0286(2) Uani 1 1 d . A .
N1 N 0.64628(11) 0.06055(5) 0.75345(6) 0.0183(2) Uani 1 1 d . A .
C1 C 0.92158(13) 0.07923(6) 0.77453(7) 0.0197(3) Uani 1 1 d . . .
H1 H 1.0119 0.0645 0.7917 0.024 Uiso 1 1 calc R . .
Li1 Li 0.6511(2) 0.15082(12) 0.79022(13) 0.0247(5) Uani 1 1 d . . .
P2 P 0.89010(3) 0.162540(16) 0.757620(17) 0.01733(8) Uani 1 1 d . A .
O2 O 0.6720(9) 0.1625(10) 0.8876(4) 0.0312(15) Uani 0.637(5) 1 d PD A 1
C2 C 0.82355(13) -0.03317(7) 0.83225(7) 0.0211(3) Uani 1 1 d . . .
C3 C 0.81842(19) -0.00778(9) 0.89595(8) 0.0399(4) Uani 1 1 d . . .
H3 H 0.7968 0.0374 0.9003 0.048 Uiso 1 1 calc R . .
C4 C 0.8444(2) -0.04738(11) 0.95328(10) 0.0515(5) Uani 1 1 d . . .
H4 H 0.8390 -0.0294 0.9964 0.062 Uiso 1 1 calc R . .
C5 C 0.87812(18) -0.11261(10) 0.94795(10) 0.0444(5) Uani 1 1 d . . .
H5 H 0.8973 -0.1396 0.9874 0.053 Uiso 1 1 calc R . .
C6 C 0.88394(18) -0.13851(8) 0.88553(10) 0.0413(4) Uani 1 1 d . . .
H6 H 0.9072 -0.1835 0.8817 0.050 Uiso 1 1 calc R . .
C7 C 0.85584(15) -0.09900(7) 0.82761(8) 0.0302(3) Uani 1 1 d . . .
H7 H 0.8589 -0.1175 0.7845 0.036 Uiso 1 1 calc R . .
C8 C 0.79291(13) -0.03161(6) 0.68870(7) 0.0187(3) Uani 1 1 d . . .
C9 C 0.90170(14) -0.02994(7) 0.65469(8) 0.0252(3) Uani 1 1 d . . .
H9 H 0.9742 0.0003 0.6688 0.030 Uiso 1 1 calc R . .
C10 C 0.90575(16) -0.07193(8) 0.60043(8) 0.0312(3) Uani 1 1 d . . .
H10 H 0.9808 -0.0702 0.5779 0.037 Uiso 1 1 calc R . .
C11 C 0.80110(16) -0.11608(7) 0.57920(8) 0.0281(3) Uani 1 1 d . . .
H11 H 0.8039 -0.1447 0.5420 0.034 Uiso 1 1 calc R . .
C12 C 0.69194(15) -0.11857(7) 0.61232(7) 0.0254(3) Uani 1 1 d . . .
H12 H 0.6196 -0.1488 0.5977 0.030 Uiso 1 1 calc R . .
C13 C 0.68832(14) -0.07694(7) 0.66684(7) 0.0217(3) Uani 1 1 d . . .
H13 H 0.6136 -0.0793 0.6896 0.026 Uiso 1 1 calc R . .
C14 C 1.02360(13) 0.20689(7) 0.81721(7) 0.0194(3) Uani 1 1 d . . .
C15 C 1.03178(15) 0.27531(7) 0.81269(8) 0.0262(3) Uani 1 1 d . A .
H15 H 0.9713 0.2977 0.7776 0.031 Uiso 1 1 calc R . .
C16 C 1.12619(16) 0.31133(8) 0.85826(8) 0.0326(4) Uani 1 1 d . . .
H16 H 1.1299 0.3579 0.8542 0.039 Uiso 1 1 calc R A .
C17 C 1.21474(16) 0.27938(8) 0.90953(8) 0.0332(4) Uani 1 1 d . A .
H17 H 1.2791 0.3038 0.9411 0.040 Uiso 1 1 calc R . .
C18 C 1.20903(15) 0.21156(8) 0.91454(8) 0.0315(3) Uani 1 1 d . . .
H18 H 1.2708 0.1894 0.9493 0.038 Uiso 1 1 calc R A .
C19 C 1.11350(14) 0.17549(7) 0.86908(7) 0.0254(3) Uani 1 1 d . A .
H19 H 1.1098 0.1290 0.8736 0.030 Uiso 1 1 calc R . .
C20 C 0.94669(13) 0.18477(6) 0.67834(7) 0.0200(3) Uani 1 1 d . . .
C21 C 0.89779(15) 0.24191(7) 0.64334(7) 0.0267(3) Uani 1 1 d . A .
H21 H 0.8382 0.2701 0.6616 0.032 Uiso 1 1 calc R . .
C22 C 0.93473(18) 0.25816(8) 0.58234(8) 0.0351(4) Uani 1 1 d . . .
H22 H 0.9018 0.2977 0.5595 0.042 Uiso 1 1 calc R A .
C23 C 1.01901(19) 0.21710(9) 0.55480(9) 0.0396(4) Uani 1 1 d . A .
H23 H 1.0425 0.2277 0.5124 0.048 Uiso 1 1 calc R . .
C24 C 1.06968(18) 0.16022(8) 0.58884(9) 0.0362(4) Uani 1 1 d . . .
H24 H 1.1287 0.1321 0.5701 0.043 Uiso 1 1 calc R A .
C25 C 1.03397(15) 0.14449(7) 0.65029(8) 0.0259(3) Uani 1 1 d . A .
H25 H 1.0696 0.1056 0.6736 0.031 Uiso 1 1 calc R . .
C26 C 0.52435(13) 0.04187(6) 0.70913(7) 0.0184(3) Uani 1 1 d . . .
C27 C 0.42038(14) 0.00936(6) 0.73543(7) 0.0216(3) Uani 1 1 d . A .
C28 C 0.29923(14) -0.00739(7) 0.69167(9) 0.0289(3) Uani 1 1 d . . .
H28 H 0.2302 -0.0298 0.7092 0.035 Uiso 1 1 calc R A .
C29 C 0.27735(15) 0.00792(7) 0.62336(9) 0.0313(3) Uani 1 1 d . A .
H29 H 0.1948 -0.0046 0.5940 0.038 Uiso 1 1 calc R . .
C30 C 0.37685(14) 0.04167(7) 0.59797(8) 0.0266(3) Uani 1 1 d . . .
H30 H 0.3607 0.0530 0.5512 0.032 Uiso 1 1 calc R A .
C31 C 0.50021(13) 0.05943(6) 0.63953(7) 0.0207(3) Uani 1 1 d . A .
C32 C 0.44078(14) -0.00851(7) 0.81026(8) 0.0256(3) Uani 1 1 d . . .
H32 H 0.5236 0.0154 0.8345 0.031 Uiso 1 1 calc R A .
C33 C 0.32025(19) 0.01302(10) 0.84217(10) 0.0439(4) Uani 1 1 d . A .
H33A H 0.3015 0.0598 0.8328 0.066 Uiso 1 1 calc R . .
H33B H 0.3429 0.0059 0.8914 0.066 Uiso 1 1 calc R . .
H33C H 0.2395 -0.0130 0.8227 0.066 Uiso 1 1 calc R . .
C34 C 0.46663(17) -0.08222(8) 0.82168(9) 0.0352(4) Uani 1 1 d . A .
H34A H 0.3870 -0.1070 0.7984 0.053 Uiso 1 1 calc R . .
H34B H 0.4826 -0.0918 0.8705 0.053 Uiso 1 1 calc R . .
H34C H 0.5469 -0.0952 0.8035 0.053 Uiso 1 1 calc R . .
C35 C 0.60293(14) 0.09888(7) 0.60895(7) 0.0232(3) Uani 1 1 d . . .
H35 H 0.6895 0.1011 0.6436 0.028 Uiso 1 1 calc R A .
C36 C 0.55220(17) 0.16967(7) 0.59359(9) 0.0333(4) Uani 1 1 d . A .
H36A H 0.6190 0.1942 0.5736 0.050 Uiso 1 1 calc R . .
H36B H 0.5406 0.1912 0.6358 0.050 Uiso 1 1 calc R . .
H36C H 0.4646 0.1688 0.5616 0.050 Uiso 1 1 calc R . .
C37 C 0.63598(16) 0.06752(8) 0.54504(8) 0.0313(3) Uani 1 1 d . A .
H37A H 0.6643 0.0217 0.5546 0.047 Uiso 1 1 calc R . .
H37B H 0.7100 0.0921 0.5308 0.047 Uiso 1 1 calc R . .
H37C H 0.5549 0.0686 0.5087 0.047 Uiso 1 1 calc R . .
C38 C 0.35347(14) 0.19754(7) 0.73420(8) 0.0281(3) Uani 1 1 d . . .
H38A H 0.2997 0.1861 0.7691 0.034 Uiso 1 1 calc R A .
H38B H 0.3446 0.1616 0.7003 0.034 Uiso 1 1 calc R . .
C39 C 0.30664(16) 0.26238(8) 0.70057(9) 0.0348(4) Uani 1 1 d . A .
H39A H 0.2069 0.2680 0.6960 0.042 Uiso 1 1 calc R . .
H39B H 0.3307 0.2657 0.6551 0.042 Uiso 1 1 calc R . .
C40 C 0.38458(16) 0.31292(8) 0.74943(10) 0.0398(4) Uani 1 1 d . . .
H40A H 0.4147 0.3503 0.7243 0.048 Uiso 1 1 calc R A .
H40B H 0.3271 0.3301 0.7805 0.048 Uiso 1 1 calc R . .
C41 C 0.50588(19) 0.27555(8) 0.78848(11) 0.0473(5) Uani 1 1 d . A .
H41A H 0.5918 0.2953 0.7805 0.057 Uiso 1 1 calc R . .
H41B H 0.5060 0.2772 0.8378 0.057 Uiso 1 1 calc R . .
C42 C 0.5533(4) 0.1494(2) 0.9155(2) 0.0346(9) Uani 0.637(5) 1 d PD A 1
H42A H 0.4847 0.1248 0.8826 0.042 Uiso 0.637(5) 1 calc PR A 1
H42B H 0.5117 0.1910 0.9272 0.042 Uiso 0.637(5) 1 calc PR A 1
C43 C 0.6030(4) 0.1085(2) 0.97871(17) 0.0510(10) Uani 0.637(5) 1 d PD A 1
H43A H 0.6087 0.0612 0.9675 0.061 Uiso 0.637(5) 1 calc PR A 1
H43B H 0.5429 0.1139 1.0122 0.061 Uiso 0.637(5) 1 calc PR A 1
C44 C 0.7445(5) 0.1378(3) 1.0051(2) 0.0565(19) Uani 0.637(5) 1 d PD A 1
H44A H 0.7416 0.1698 1.0420 0.068 Uiso 0.637(5) 1 calc PR A 1
H44B H 0.8108 0.1027 1.0227 0.068 Uiso 0.637(5) 1 calc PR A 1
C44A C 0.7930(5) 0.1953(3) 1.0032(2) 0.0401(16) Uani 0.363(5) 1 d PD A 2
H44C H 0.7515 0.2385 1.0098 0.048 Uiso 0.363(5) 1 calc PR A 2
H44D H 0.8783 0.1902 1.0374 0.048 Uiso 0.363(5) 1 calc PR A 2
C42A C 0.6048(9) 0.1404(4) 0.9365(4) 0.054(3) Uani 0.363(5) 1 d PD A 2
H42C H 0.5659 0.0963 0.9236 0.065 Uiso 0.363(5) 1 calc PR A 2
H42D H 0.5294 0.1724 0.9343 0.065 Uiso 0.363(5) 1 calc PR A 2
C45A C 0.8189(8) 0.1884(4) 0.9316(4) 0.0348(16) Uani 0.363(5) 1 d PD A 2
H45A H 0.8373 0.2318 0.9129 0.042 Uiso 0.363(5) 1 calc PR A 2
H45B H 0.8977 0.1591 0.9308 0.042 Uiso 0.363(5) 1 calc PR A 2
C45 C 0.7834(5) 0.1716(3) 0.9444(2) 0.0484(12) Uani 0.637(5) 1 d PD A 1
H45C H 0.7993 0.2192 0.9537 0.058 Uiso 0.637(5) 1 calc PR A 1
H45D H 0.8680 0.1521 0.9343 0.058 Uiso 0.637(5) 1 calc PR A 1
C43A C 0.6939(10) 0.1390(4) 1.0073(4) 0.062(4) Uani 0.363(5) 1 d PD A 2
H43C H 0.7423 0.0964 1.0164 0.074 Uiso 0.363(5) 1 calc PR A 2
H43D H 0.6397 0.1472 1.0428 0.074 Uiso 0.363(5) 1 calc PR A 2
O2A O 0.6956(16) 0.1602(17) 0.8929(6) 0.027(2) Uani 0.363(5) 1 d PD A 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes.
 One coordinated THF molecule was disordered and was modelled with two
 positions for each atom (O2, C42-C45), with two parts with 64% and 36%
 occupancy using geometry restraints. 
;

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
P1 N1 1.6016(11) . ?
P1 C1 1.7031(13) . ?
P1 C2 1.8334(14) . ?
P1 C8 1.8348(14) . ?
O1 C41 1.437(2) . ?
O1 C38 1.4407(17) . ?
O1 Li1 1.944(3) . ?
N1 C26 1.4134(16) . ?
N1 Li1 1.973(3) . ?
C1 P2 1.7415(13) . ?
C1 H1 0.9500 . ?
Li1 O2 1.939(8) . ?
Li1 O2A 2.031(12) . ?
Li1 P2 2.609(2) . ?
P2 C14 1.8436(13) . ?
P2 C20 1.8459(14) . ?
O2 C42 1.433(5) . ?
O2 C45 1.441(5) . ?
C2 C7 1.382(2) . ?
C2 C3 1.389(2) . ?
C3 C4 1.386(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.376(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.370(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.395(2) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.3931(19) . ?
C8 C13 1.3978(18) . ?
C9 C10 1.390(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.380(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.389(2) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.3901(19) . ?
C14 C15 1.395(2) . ?
C15 C16 1.387(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.382(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.393(2) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C25 1.393(2) . ?
C20 C21 1.3942(19) . ?
C21 C22 1.386(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.376(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.386(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(2) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C31 1.4159(19) . ?
C26 C27 1.4176(19) . ?
C27 C28 1.392(2) . ?
C27 C32 1.519(2) . ?
C28 C29 1.381(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.385(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.3947(19) . ?
C30 H30 0.9500 . ?
C31 C35 1.5230(19) . ?
C32 C34 1.528(2) . ?
C32 C33 1.535(2) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C37 1.525(2) . ?
C35 C36 1.535(2) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.511(2) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.524(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.513(2) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.516(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.531(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.516(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44A C45A 1.516(6) . ?
C44A C43A 1.527(6) . ?
C44A H44C 0.9900 . ?
C44A H44D 0.9900 . ?
C42A O2A 1.436(6) . ?
C42A C43A 1.522(6) . ?
C42A H42C 0.9900 . ?
C42A H42D 0.9900 . ?
C45A O2A 1.440(7) . ?
C45A H45A 0.9900 . ?
C45A H45B 0.9900 . ?
C45 H45C 0.9900 . ?
C45 H45D 0.9900 . ?
C43A H43C 0.9900 . ?
C43A H43D 0.9900 . ?

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 P1 C1 111.28(6) . . ?
N1 P1 C2 112.43(6) . . ?
C1 P1 C2 105.71(6) . . ?
N1 P1 C8 111.47(6) . . ?
C1 P1 C8 114.11(6) . . ?
C2 P1 C8 101.33(6) . . ?
C41 O1 C38 107.25(11) . . ?
C41 O1 Li1 118.41(12) . . ?
C38 O1 Li1 133.57(11) . . ?
C26 N1 P1 125.62(9) . . ?
C26 N1 Li1 116.09(10) . . ?
P1 N1 Li1 116.08(9) . . ?
P1 C1 P2 120.03(8) . . ?
P1 C1 H1 120.0 . . ?
P2 C1 H1 120.0 . . ?
O2 Li1 O1 96.5(5) . . ?
O2 Li1 N1 118.7(6) . . ?
O1 Li1 N1 120.18(12) . . ?
O2 Li1 O2A 6.5(10) . . ?
O1 Li1 O2A 102.4(9) . . ?
N1 Li1 O2A 116.8(10) . . ?
O2 Li1 P2 108.6(2) . . ?
O1 Li1 P2 127.60(12) . . ?
N1 Li1 P2 87.00(9) . . ?
O2A Li1 P2 102.5(4) . . ?
C1 P2 C14 105.51(6) . . ?
C1 P2 C20 109.34(6) . . ?
C14 P2 C20 97.74(6) . . ?
C1 P2 Li1 90.12(7) . . ?
C14 P2 Li1 117.68(7) . . ?
C20 P2 Li1 133.52(7) . . ?
C42 O2 C45 106.7(5) . . ?
C42 O2 Li1 115.9(4) . . ?
C45 O2 Li1 136.6(6) . . ?
C7 C2 C3 118.17(14) . . ?
C7 C2 P1 124.74(12) . . ?
C3 C2 P1 117.08(11) . . ?
C4 C3 C2 120.95(17) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C5 C4 C3 120.19(18) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C6 C5 C4 119.69(16) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C7 120.24(16) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C2 C7 C6 120.76(16) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C9 C8 C13 118.05(12) . . ?
C9 C8 P1 120.01(10) . . ?
C13 C8 P1 121.94(10) . . ?
C10 C9 C8 120.94(13) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C11 C10 C9 120.24(14) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 119.76(14) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C13 120.01(13) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C8 120.99(13) . . ?
C12 C13 H13 119.5 . . ?
C8 C13 H13 119.5 . . ?
C19 C14 C15 117.88(13) . . ?
C19 C14 P2 122.83(11) . . ?
C15 C14 P2 119.22(10) . . ?
C16 C15 C14 121.52(14) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C17 C16 C15 119.88(15) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 119.49(14) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C17 C18 C19 120.57(14) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C14 C19 C18 120.65(14) . . ?
C14 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C25 C20 C21 118.08(13) . . ?
C25 C20 P2 121.79(10) . . ?
C21 C20 P2 120.08(11) . . ?
C22 C21 C20 121.02(15) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C23 C22 C21 120.04(15) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 120.02(15) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C25 119.82(16) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C20 121.00(14) . . ?
C24 C25 H25 119.5 . . ?
C20 C25 H25 119.5 . . ?
N1 C26 C31 120.87(12) . . ?
N1 C26 C27 119.72(12) . . ?
C31 C26 C27 119.24(12) . . ?
C28 C27 C26 119.33(13) . . ?
C28 C27 C32 119.82(13) . . ?
C26 C27 C32 120.84(12) . . ?
C29 C28 C27 121.38(14) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C28 C29 C30 119.40(13) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C29 C30 C31 121.53(14) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 H30 119.2 . . ?
C30 C31 C26 119.03(13) . . ?
C30 C31 C35 118.83(13) . . ?
C26 C31 C35 122.11(12) . . ?
C27 C32 C34 111.60(13) . . ?
C27 C32 C33 112.32(13) . . ?
C34 C32 C33 109.87(13) . . ?
C27 C32 H32 107.6 . . ?
C34 C32 H32 107.6 . . ?
C33 C32 H32 107.6 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 C37 113.17(12) . . ?
C31 C35 C36 110.54(12) . . ?
C37 C35 C36 109.84(12) . . ?
C31 C35 H35 107.7 . . ?
C37 C35 H35 107.7 . . ?
C36 C35 H35 107.7 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O1 C38 C39 104.29(12) . . ?
O1 C38 H38A 110.9 . . ?
C39 C38 H38A 110.9 . . ?
O1 C38 H38B 110.9 . . ?
C39 C38 H38B 110.9 . . ?
H38A C38 H38B 108.9 . . ?
C38 C39 C40 102.95(13) . . ?
C38 C39 H39A 111.2 . . ?
C40 C39 H39A 111.2 . . ?
C38 C39 H39B 111.2 . . ?
C40 C39 H39B 111.2 . . ?
H39A C39 H39B 109.1 . . ?
C41 C40 C39 104.66(13) . . ?
C41 C40 H40A 110.8 . . ?
C39 C40 H40A 110.8 . . ?
C41 C40 H40B 110.8 . . ?
C39 C40 H40B 110.8 . . ?
H40A C40 H40B 108.9 . . ?
O1 C41 C40 107.40(14) . . ?
O1 C41 H41A 110.2 . . ?
C40 C41 H41A 110.2 . . ?
O1 C41 H41B 110.2 . . ?
C40 C41 H41B 110.2 . . ?
H41A C41 H41B 108.5 . . ?
O2 C42 C43 105.5(6) . . ?
O2 C42 H42A 110.6 . . ?
C43 C42 H42A 110.6 . . ?
O2 C42 H42B 110.6 . . ?
C43 C42 H42B 110.6 . . ?
H42A C42 H42B 108.8 . . ?
C42 C43 C44 102.0(3) . . ?
C42 C43 H43A 111.4 . . ?
C44 C43 H43A 111.4 . . ?
C42 C43 H43B 111.4 . . ?
C44 C43 H43B 111.4 . . ?
H43A C43 H43B 109.2 . . ?
C45 C44 C43 105.2(3) . . ?
C45 C44 H44A 110.7 . . ?
C43 C44 H44A 110.7 . . ?
C45 C44 H44B 110.7 . . ?
C43 C44 H44B 110.7 . . ?
H44A C44 H44B 108.8 . . ?
C45A C44A C43A 102.3(5) . . ?
C45A C44A H44C 111.3 . . ?
C43A C44A H44C 111.3 . . ?
C45A C44A H44D 111.3 . . ?
C43A C44A H44D 111.3 . . ?
H44C C44A H44D 109.2 . . ?
O2A C42A C43A 104.5(7) . . ?
O2A C42A H42C 110.9 . . ?
C43A C42A H42C 110.9 . . ?
O2A C42A H42D 110.9 . . ?
C43A C42A H42D 110.9 . . ?
H42C C42A H42D 108.9 . . ?
O2A C45A C44A 105.1(7) . . ?
O2A C45A H45A 110.7 . . ?
C44A C45A H45A 110.7 . . ?
O2A C45A H45B 110.7 . . ?
C44A C45A H45B 110.7 . . ?
H45A C45A H45B 108.8 . . ?
O2 C45 C44 107.3(5) . . ?
O2 C45 H45C 110.3 . . ?
C44 C45 H45C 110.3 . . ?
O2 C45 H45D 110.3 . . ?
C44 C45 H45D 110.3 . . ?
H45C C45 H45D 108.5 . . ?
C42A C43A C44A 101.7(5) . . ?
C42A C43A H43C 111.4 . . ?
C44A C43A H43C 111.4 . . ?
C42A C43A H43D 111.4 . . ?
C44A C43A H43D 111.4 . . ?
H43C C43A H43D 109.3 . . ?
C42A O2A C45A 111.1(8) . . ?
C42A O2A Li1 123.6(6) . . ?
C45A O2A Li1 125.3(6) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.041
_database_code_depnum_ccdc_archive 'CCDC 997643'
#######################################################################
#
#                 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_compound5

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C63.50 H83.50 Li2 N2 O3.25 P2'
_chemical_formula_weight         1002.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

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

_cell_length_a                   13.234(3)
_cell_length_b                   22.502(5)
_cell_length_c                   22.674(5)
_cell_angle_alpha                105.93(3)
_cell_angle_beta                 92.96(3)
_cell_angle_gamma                105.66(3)
_cell_volume                     6194(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    46139
_cell_measurement_theta_min      1.14
_cell_measurement_theta_max      26.97

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.075
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2162
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9955
_exptl_absorpt_correction_T_max  0.9977
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71071
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'Australian Synchrotron'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_measurement_device_type  'ADSC quantum 210r'
_diffrn_measurement_method       'φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            92325
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.14
_diffrn_reflns_theta_max         26.97
_reflns_number_total             24125
_reflns_number_gt                19973
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0803P)²+4.5821P] 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     SHELXL
_refine_ls_extinction_coef       0.0145(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         24125
_refine_ls_number_parameters     1278
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0523
_refine_ls_wR_factor_ref         0.1489
_refine_ls_wR_factor_gt          0.1423
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.38341(3) 0.86799(2) 0.31073(2) 0.01488(11) Uani 1 1 d . . .
O1 O 0.62303(11) 0.93317(8) 0.16960(6) 0.0285(3) Uani 1 1 d . . .
N1 N 0.49523(12) 0.89019(8) 0.28496(7) 0.0173(3) Uani 1 1 d . . .
C1 C 0.27385(14) 0.83551(10) 0.25983(8) 0.0198(4) Uani 1 1 d . . .
Li1 Li 0.4949(3) 0.89407(18) 0.20165(15) 0.0250(7) Uani 1 1 d . . .
P2 P 0.26102(4) 0.82024(2) 0.18344(2) 0.01740(11) Uani 1 1 d . . .
O2 O 0.07544(12) 0.84296(7) 0.36447(7) 0.0297(3) Uani 1 1 d . . .
N2 N 0.35770(12) 0.85673(8) 0.15336(7) 0.0195(3) Uani 1 1 d . . .
C2 C 0.39496(14) 0.81399(9) 0.35732(8) 0.0176(4) Uani 1 1 d . . .
Li2 Li 0.1382(3) 0.80276(19) 0.29590(17) 0.0303(8) Uani 1 1 d . . .
P3 P 0.10634(3) 0.33796(2) 0.38993(2) 0.01283(10) Uani 1 1 d . . .
O3 O 0.03286(13) 0.72100(8) 0.26751(9) 0.0429(4) Uani 1 1 d . . .
N3 N 0.19477(11) 0.30552(7) 0.40639(7) 0.0147(3) Uani 1 1 d . . .
C3 C 0.47177(14) 0.83271(10) 0.40918(8) 0.0188(4) Uani 1 1 d . . .
H3 H 0.5186 0.8755 0.4226 0.023 Uiso 1 1 calc R . .
Li3 Li 0.2746(2) 0.28904(17) 0.33655(15) 0.0224(7) Uani 1 1 d . . .
P4 P 0.13830(3) 0.33318(2) 0.25921(2) 0.01522(11) Uani 1 1 d . . .
O4 O 0.39455(10) 0.25826(7) 0.34950(6) 0.0241(3) Uani 1 1 d . . .
N4 N 0.24742(11) 0.31410(8) 0.26313(7) 0.0174(3) Uani 1 1 d . . .
C4 C 0.48002(16) 0.78924(11) 0.44116(9) 0.0243(4) Uani 1 1 d . . .
H4 H 0.5316 0.8028 0.4766 0.029 Uiso 1 1 calc R . .
Li4 Li -0.0860(3) 0.3297(2) 0.28947(18) 0.0318(8) Uani 1 1 d . . .
O5 O -0.21390(11) 0.26480(8) 0.24570(7) 0.0332(4) Uani 1 1 d . . .
C5 C 0.41342(17) 0.72614(11) 0.42164(10) 0.0280(5) Uani 1 1 d . . .
H5 H 0.4190 0.6967 0.4438 0.034 Uiso 1 1 calc R . .
O6 O -0.14139(13) 0.40383(9) 0.31054(8) 0.0400(4) Uani 1 1 d . . .
C6 C 0.33867(18) 0.70648(11) 0.36951(10) 0.0284(4) Uani 1 1 d . . .
H6 H 0.2935 0.6632 0.3555 0.034 Uiso 1 1 calc R . .
C7 C 0.32989(16) 0.75027(10) 0.33775(9) 0.0236(4) Uani 1 1 d . . .
H7 H 0.2786 0.7364 0.3021 0.028 Uiso 1 1 calc R . .
C8 C 0.36310(13) 0.93801(9) 0.36869(8) 0.0171(4) Uani 1 1 d . . .
C9 C 0.34011(14) 0.98476(10) 0.34449(9) 0.0208(4) Uani 1 1 d . . .
H9 H 0.3358 0.9782 0.3011 0.025 Uiso 1 1 calc R . .
C10 C 0.32358(15) 1.04005(10) 0.38227(10) 0.0257(4) Uani 1 1 d . . .
H10 H 0.3086 1.0711 0.3648 0.031 Uiso 1 1 calc R . .
C11 C 0.32880(16) 1.05024(10) 0.44568(10) 0.0275(4) Uani 1 1 d . . .
H11 H 0.3186 1.0885 0.4718 0.033 Uiso 1 1 calc R . .
C12 C 0.34904(15) 1.00422(10) 0.47065(9) 0.0248(4) Uani 1 1 d . . .
H12 H 0.3512 1.0105 0.5139 0.030 Uiso 1 1 calc R . .
C13 C 0.36630(15) 0.94874(10) 0.43252(8) 0.0201(4) Uani 1 1 d . . .
H13 H 0.3805 0.9177 0.4502 0.024 Uiso 1 1 calc R . .
C14 C 0.23385(18) 0.73228(10) 0.14670(9) 0.0269(4) Uani 1 1 d . . .
C15 C 0.3171(2) 0.70745(12) 0.15554(10) 0.0364(5) Uani 1 1 d . . .
H15 H 0.3825 0.7357 0.1787 0.044 Uiso 1 1 calc R . .
C16 C 0.3057(3) 0.64210(14) 0.13102(13) 0.0532(8) Uani 1 1 d . . .
H16 H 0.3637 0.6259 0.1363 0.064 Uiso 1 1 calc R . .
C17 C 0.2095(3) 0.60036(14) 0.09870(13) 0.0617(10) Uani 1 1 d . . .
H17 H 0.2014 0.5555 0.0819 0.074 Uiso 1 1 calc R . .
C18 C 0.1255(3) 0.62407(14) 0.09106(14) 0.0594(8) Uani 1 1 d . . .
H18 H 0.0591 0.5953 0.0697 0.071 Uiso 1 1 calc R . .
C19 C 0.1373(2) 0.68941(12) 0.11427(12) 0.0438(6) Uani 1 1 d . . .
H19 H 0.0793 0.7054 0.1081 0.053 Uiso 1 1 calc R . .
C20 C 0.13725(15) 0.83283(10) 0.15617(9) 0.0222(4) Uani 1 1 d . . .
C21 C 0.07723(16) 0.86040(11) 0.19805(10) 0.0282(5) Uani 1 1 d . . .
H21 H 0.1012 0.8732 0.2411 0.034 Uiso 1 1 calc R . .
C22 C -0.01724(18) 0.86966(13) 0.17827(11) 0.0386(6) Uani 1 1 d . . .
H22 H -0.0575 0.8881 0.2076 0.046 Uiso 1 1 calc R . .
C23 C -0.05187(18) 0.85170(14) 0.11534(12) 0.0414(6) Uani 1 1 d . . .
H23 H -0.1168 0.8572 0.1014 0.050 Uiso 1 1 calc R . .
C24 C 0.00763(18) 0.82601(13) 0.07305(11) 0.0365(5) Uani 1 1 d . . .
H24 H -0.0158 0.8146 0.0300 0.044 Uiso 1 1 calc R . .
C25 C 0.10185(16) 0.81657(11) 0.09279(9) 0.0267(4) Uani 1 1 d . . .
H25 H 0.1424 0.7990 0.0632 0.032 Uiso 1 1 calc R . .
C26 C 0.59751(14) 0.90766(10) 0.31750(8) 0.0186(4) Uani 1 1 d . . .
C27 C 0.65390(14) 0.97365(10) 0.34772(8) 0.0197(4) Uani 1 1 d . . .
C28 C 0.75776(15) 0.98966(12) 0.37608(9) 0.0265(4) Uani 1 1 d . . .
H28 H 0.7951 1.0337 0.3966 0.032 Uiso 1 1 calc R . .
C29 C 0.80735(16) 0.94270(13) 0.37488(10) 0.0322(5) Uani 1 1 d . . .
H29 H 0.8774 0.9543 0.3954 0.039 Uiso 1 1 calc R . .
C30 C 0.75439(17) 0.87882(12) 0.34368(10) 0.0305(5) Uani 1 1 d . . .
H30 H 0.7896 0.8469 0.3421 0.037 Uiso 1 1 calc R . .
C31 C 0.65069(16) 0.86004(11) 0.31453(8) 0.0233(4) Uani 1 1 d . . .
C32 C 0.60634(14) 1.02762(10) 0.34582(9) 0.0205(4) Uani 1 1 d . . .
H32 H 0.5313 1.0069 0.3255 0.025 Uiso 1 1 calc R . .
C33 C 0.60447(16) 1.07199(11) 0.41020(9) 0.0260(4) Uani 1 1 d . . .
H33A H 0.5618 1.0466 0.4339 0.039 Uiso 1 1 calc R . .
H33B H 0.5734 1.1058 0.4061 0.039 Uiso 1 1 calc R . .
H33C H 0.6769 1.0920 0.4318 0.039 Uiso 1 1 calc R . .
C34 C 0.66402(16) 1.06769(11) 0.30659(10) 0.0281(4) Uani 1 1 d . . .
H34A H 0.7383 1.0882 0.3250 0.042 Uiso 1 1 calc R . .
H34B H 0.6303 1.1011 0.3050 0.042 Uiso 1 1 calc R . .
H34C H 0.6605 1.0395 0.2646 0.042 Uiso 1 1 calc R . .
C35 C 0.59731(17) 0.79013(11) 0.27609(9) 0.0257(4) Uani 1 1 d . . .
H35 H 0.5191 0.7831 0.2731 0.031 Uiso 1 1 calc R . .
C36 C 0.6214(2) 0.74020(12) 0.30436(11) 0.0348(5) Uani 1 1 d . . .
H36A H 0.6971 0.7441 0.3058 0.052 Uiso 1 1 calc R . .
H36B H 0.5801 0.6966 0.2790 0.052 Uiso 1 1 calc R . .
H36C H 0.6024 0.7479 0.3464 0.052 Uiso 1 1 calc R . .
C37 C 0.6258(2) 0.77769(12) 0.21004(10) 0.0365(5) Uani 1 1 d . . .
H37A H 0.6001 0.8051 0.1898 0.055 Uiso 1 1 calc R . .
H37B H 0.5926 0.7321 0.1867 0.055 Uiso 1 1 calc R . .
H37C H 0.7029 0.7879 0.2115 0.055 Uiso 1 1 calc R . .
C38 C 0.35561(15) 0.87832(10) 0.10094(9) 0.0208(4) Uani 1 1 d . . .
C39 C 0.33719(17) 0.93833(10) 0.10534(10) 0.0268(4) Uani 1 1 d . . .
C40 C 0.34936(19) 0.96301(12) 0.05517(11) 0.0349(5) Uani 1 1 d . . .
H40 H 0.3373 1.0034 0.0583 0.042 Uiso 1 1 calc R . .
C41 C 0.37849(19) 0.93014(13) 0.00121(11) 0.0390(6) Uani 1 1 d . . .
H41 H 0.3864 0.9477 -0.0325 0.047 Uiso 1 1 calc R . .
C42 C 0.39608(18) 0.87137(12) -0.00331(10) 0.0334(5) Uani 1 1 d . . .
H42 H 0.4160 0.8487 -0.0406 0.040 Uiso 1 1 calc R . .
C43 C 0.38537(16) 0.84452(11) 0.04552(9) 0.0256(4) Uani 1 1 d . . .
C44 C 0.31139(19) 0.97831(11) 0.16517(11) 0.0319(5) Uani 1 1 d . . .
H44 H 0.2970 0.9503 0.1930 0.038 Uiso 1 1 calc R . .
C45 C 0.2124(2) 0.99899(13) 0.15617(14) 0.0453(6) Uani 1 1 d . . .
H45A H 0.2256 1.0296 0.1319 0.068 Uiso 1 1 calc R . .
H45B H 0.1947 1.0197 0.1966 0.068 Uiso 1 1 calc R . .
H45C H 0.1532 0.9609 0.1341 0.068 Uiso 1 1 calc R . .
C46 C 0.4053(2) 1.03710(12) 0.19836(12) 0.0434(6) Uani 1 1 d . . .
H46A H 0.4252 1.0643 0.1711 0.065 Uiso 1 1 calc R . .
H46B H 0.4655 1.0226 0.2089 0.065 Uiso 1 1 calc R . .
H46C H 0.3857 1.0621 0.2363 0.065 Uiso 1 1 calc R . .
C47 C 0.41132(19) 0.78194(11) 0.03997(10) 0.0317(5) Uani 1 1 d . . .
H47 H 0.4003 0.7721 0.0800 0.038 Uiso 1 1 calc R . .
C48 C 0.3392(3) 0.72517(14) -0.01038(15) 0.0587(8) Uani 1 1 d . . .
H48A H 0.2656 0.7198 -0.0027 0.088 Uiso 1 1 calc R . .
H48B H 0.3580 0.6858 -0.0107 0.088 Uiso 1 1 calc R . .
H48C H 0.3472 0.7330 -0.0506 0.088 Uiso 1 1 calc R . .
C49 C 0.5276(2) 0.78840(15) 0.03197(13) 0.0492(7) Uani 1 1 d . . .
H49A H 0.5427 0.8003 -0.0058 0.074 Uiso 1 1 calc R . .
H49B H 0.5414 0.7471 0.0289 0.074 Uiso 1 1 calc R . .
H49C H 0.5732 0.8220 0.0677 0.074 Uiso 1 1 calc R . .
C50 C 0.73127(16) 0.93669(13) 0.18904(10) 0.0337(5) Uani 1 1 d . . .
H50A H 0.7446 0.8947 0.1706 0.040 Uiso 1 1 calc R . .
H50B H 0.7454 0.9481 0.2347 0.040 Uiso 1 1 calc R . .
C51 C 0.80067(18) 0.98891(14) 0.16608(11) 0.0385(6) Uani 1 1 d . . .
H51A H 0.8699 0.9815 0.1584 0.046 Uiso 1 1 calc R . .
H51B H 0.8125 1.0325 0.1956 0.046 Uiso 1 1 calc R . .
C52 C 0.73286(19) 0.98027(15) 0.10557(12) 0.0452(6) Uani 1 1 d . . .
H52A H 0.7522 1.0201 0.0927 0.054 Uiso 1 1 calc R . .
H52B H 0.7399 0.9436 0.0717 0.054 Uiso 1 1 calc R . .
C53 C 0.62353(18) 0.96672(13) 0.12328(11) 0.0371(6) Uani 1 1 d . . .
H53A H 0.6060 1.0076 0.1405 0.044 Uiso 1 1 calc R . .
H53B H 0.5709 0.9394 0.0867 0.044 Uiso 1 1 calc R . .
C54 C 0.08252(16) 0.91069(11) 0.38900(10) 0.0280(4) Uani 1 1 d . . .
H54A H 0.0265 0.9210 0.3666 0.034 Uiso 1 1 calc R . .
H54B H 0.1524 0.9382 0.3848 0.034 Uiso 1 1 calc R . .
C55 C 0.06802(18) 0.92203(12) 0.45713(11) 0.0346(5) Uani 1 1 d . . .
H55A H 0.1176 0.9636 0.4831 0.042 Uiso 1 1 calc R . .
H55B H -0.0054 0.9221 0.4634 0.042 Uiso 1 1 calc R . .
C56 C 0.09242(19) 0.86546(14) 0.47198(11) 0.0390(6) Uani 1 1 d . . .
H56A H 0.1695 0.8743 0.4831 0.047 Uiso 1 1 calc R . .
H56B H 0.0552 0.8550 0.5062 0.047 Uiso 1 1 calc R . .
C57 C 0.0514(2) 0.81219(13) 0.41230(11) 0.0402(6) Uani 1 1 d . . .
H57A H 0.0870 0.7782 0.4090 0.048 Uiso 1 1 calc R . .
H57B H -0.0259 0.7924 0.4093 0.048 Uiso 1 1 calc R . .
C58 C 0.0458(3) 0.65795(13) 0.25091(13) 0.0494(7) Uani 1 1 d . . .
H58A H 0.0612 0.6456 0.2883 0.059 Uiso 1 1 calc R . .
H58B H 0.1044 0.6561 0.2257 0.059 Uiso 1 1 calc R . .
C59 C -0.0579(3) 0.61376(16) 0.21401(17) 0.0746(11) Uani 1 1 d . . .
H59A H -0.0733 0.5703 0.2199 0.090 Uiso 1 1 calc R . .
H59B H -0.0577 0.6093 0.1694 0.090 Uiso 1 1 calc R . .
C60 C -0.1377(3) 0.6477(2) 0.24039(18) 0.0787(12) Uani 1 1 d . . .
H60A H -0.2023 0.6351 0.2103 0.094 Uiso 1 1 calc R . .
H60B H -0.1576 0.6387 0.2793 0.094 Uiso 1 1 calc R . .
C61 C -0.0762(2) 0.71630(17) 0.25167(19) 0.0679(10) Uani 1 1 d . . .
H61A H -0.0850 0.7296 0.2141 0.081 Uiso 1 1 calc R . .
H61B H -0.1006 0.7446 0.2860 0.081 Uiso 1 1 calc R . .
C62 C 0.06328(13) 0.32621(9) 0.31540(8) 0.0150(3) Uani 1 1 d . . .
C63 C 0.15579(14) 0.42510(9) 0.43175(8) 0.0166(4) Uani 1 1 d . . .
C64 C 0.08694(15) 0.46336(10) 0.43857(9) 0.0208(4) Uani 1 1 d . . .
H64 H 0.0129 0.4431 0.4270 0.025 Uiso 1 1 calc R . .
C65 C 0.12473(17) 0.53024(10) 0.46190(10) 0.0272(4) Uani 1 1 d . . .
H65 H 0.0766 0.5553 0.4664 0.033 Uiso 1 1 calc R . .
C66 C 0.23275(18) 0.56062(10) 0.47871(11) 0.0301(5) Uani 1 1 d . . .
H66 H 0.2590 0.6065 0.4937 0.036 Uiso 1 1 calc R . .
C67 C 0.30178(16) 0.52341(11) 0.47345(10) 0.0287(4) Uani 1 1 d . . .
H67 H 0.3756 0.5439 0.4855 0.034 Uiso 1 1 calc R . .
C68 C 0.26372(15) 0.45637(10) 0.45062(9) 0.0215(4) Uani 1 1 d . . .
H68 H 0.3119 0.4315 0.4478 0.026 Uiso 1 1 calc R . .
C69 C -0.00824(13) 0.31200(9) 0.42879(8) 0.0145(3) Uani 1 1 d . . .
C70 C -0.00280(15) 0.33431(9) 0.49312(9) 0.0200(4) Uani 1 1 d . . .
H70 H 0.0598 0.3653 0.5171 0.024 Uiso 1 1 calc R . .
C71 C -0.08820(16) 0.31148(10) 0.52235(9) 0.0237(4) Uani 1 1 d . . .
H71 H -0.0837 0.3273 0.5661 0.028 Uiso 1 1 calc R . .
C72 C -0.17995(15) 0.26576(10) 0.48827(10) 0.0252(4) Uani 1 1 d . . .
H72 H -0.2382 0.2504 0.5084 0.030 Uiso 1 1 calc R . .
C73 C -0.18575(14) 0.24278(10) 0.42446(10) 0.0240(4) Uani 1 1 d . . .
H73 H -0.2480 0.2112 0.4007 0.029 Uiso 1 1 calc R . .
C74 C -0.10044(14) 0.26598(10) 0.39510(9) 0.0202(4) Uani 1 1 d . . .
H74 H -0.1053 0.2501 0.3513 0.024 Uiso 1 1 calc R . .
C75 C 0.16879(14) 0.41280(10) 0.24563(9) 0.0206(4) Uani 1 1 d . . .
C76 C 0.14350(16) 0.46293(10) 0.28731(9) 0.0251(4) Uani 1 1 d . . .
H76 H 0.1110 0.4553 0.3220 0.030 Uiso 1 1 calc R . .
C77 C 0.16473(19) 0.52397(11) 0.27932(11) 0.0334(5) Uani 1 1 d . . .
H77 H 0.1479 0.5578 0.3087 0.040 Uiso 1 1 calc R . .
C78 C 0.2106(2) 0.53525(12) 0.22826(12) 0.0381(6) Uani 1 1 d . . .
H78 H 0.2240 0.5766 0.2221 0.046 Uiso 1 1 calc R . .
C79 C 0.23653(18) 0.48630(12) 0.18652(11) 0.0354(5) Uani 1 1 d . . .
H79 H 0.2686 0.4942 0.1518 0.042 Uiso 1 1 calc R . .
C80 C 0.21628(16) 0.42534(11) 0.19477(10) 0.0280(5) Uani 1 1 d . . .
H80 H 0.2348 0.3920 0.1657 0.034 Uiso 1 1 calc R . .
C81 C 0.04766(14) 0.28167(10) 0.18782(9) 0.0219(4) Uani 1 1 d . . .
C82 C 0.01749(15) 0.21522(11) 0.17841(9) 0.0279(5) Uani 1 1 d . . .
H82 H 0.0452 0.1985 0.2077 0.033 Uiso 1 1 calc R . .
C83 C -0.05296(17) 0.17264(14) 0.12657(11) 0.0395(6) Uani 1 1 d . . .
H83 H -0.0716 0.1273 0.1203 0.047 Uiso 1 1 calc R . .
C84 C -0.09565(18) 0.19690(16) 0.08424(11) 0.0464(7) Uani 1 1 d . . .
H84 H -0.1443 0.1682 0.0492 0.056 Uiso 1 1 calc R . .
C85 C -0.06722(19) 0.26262(16) 0.09321(11) 0.0456(7) Uani 1 1 d . . .
H85 H -0.0960 0.2792 0.0642 0.055 Uiso 1 1 calc R . .
C86 C 0.00339(17) 0.30483(13) 0.14459(10) 0.0337(5) Uani 1 1 d . . .
H86 H 0.0219 0.3501 0.1505 0.040 Uiso 1 1 calc R . .
C87 C 0.18303(13) 0.25801(9) 0.43710(8) 0.0156(3) Uani 1 1 d . . .
C88 C 0.22539(14) 0.27593(9) 0.50039(8) 0.0181(4) Uani 1 1 d . . .
C89 C 0.22527(15) 0.22820(10) 0.52878(9) 0.0230(4) Uani 1 1 d . . .
H89 H 0.2541 0.2406 0.5711 0.028 Uiso 1 1 calc R . .
C90 C 0.18370(15) 0.16292(10) 0.49629(10) 0.0243(4) Uani 1 1 d . . .
H90 H 0.1854 0.1309 0.5159 0.029 Uiso 1 1 calc R . .
C91 C 0.13989(15) 0.14522(10) 0.43521(10) 0.0232(4) Uani 1 1 d . . .
H91 H 0.1106 0.1006 0.4132 0.028 Uiso 1 1 calc R . .
C92 C 0.13736(14) 0.19116(9) 0.40478(9) 0.0183(4) Uani 1 1 d . . .
C93 C 0.27521(16) 0.34658(10) 0.53624(9) 0.0243(4) Uani 1 1 d . . .
H93 H 0.2370 0.3720 0.5187 0.029 Uiso 1 1 calc R . .
C94 C 0.2647(2) 0.36205(13) 0.60523(10) 0.0416(6) Uani 1 1 d . . .
H94A H 0.1903 0.3456 0.6104 0.062 Uiso 1 1 calc R . .
H94B H 0.2897 0.4090 0.6246 0.062 Uiso 1 1 calc R . .
H94C H 0.3075 0.3415 0.6248 0.062 Uiso 1 1 calc R . .
C95 C 0.39203(17) 0.36951(12) 0.52687(12) 0.0356(5) Uani 1 1 d . . .
H95A H 0.4326 0.3467 0.5450 0.053 Uiso 1 1 calc R . .
H95B H 0.4206 0.4162 0.5472 0.053 Uiso 1 1 calc R . .
H95C H 0.3973 0.3602 0.4825 0.053 Uiso 1 1 calc R . .
C96 C 0.08714(15) 0.16811(10) 0.33748(9) 0.0222(4) Uani 1 1 d . . .
H96 H 0.0840 0.2070 0.3251 0.027 Uiso 1 1 calc R . .
C97 C -0.02617(16) 0.12360(12) 0.32882(12) 0.0346(5) Uani 1 1 d . . .
H97A H -0.0246 0.0825 0.3353 0.052 Uiso 1 1 calc R . .
H97B H -0.0601 0.1154 0.2868 0.052 Uiso 1 1 calc R . .
H97C H -0.0663 0.1444 0.3588 0.052 Uiso 1 1 calc R . .
C98 C 0.15250(17) 0.13343(11) 0.29407(10) 0.0303(5) Uani 1 1 d . . .
H98A H 0.2244 0.1625 0.2986 0.045 Uiso 1 1 calc R . .
H98B H 0.1192 0.1212 0.2511 0.045 Uiso 1 1 calc R . .
H98C H 0.1556 0.0945 0.3047 0.045 Uiso 1 1 calc R . .
C99 C 0.33674(14) 0.33334(10) 0.23302(9) 0.0187(4) Uani 1 1 d . . .
C100 C 0.41905(15) 0.39144(10) 0.26266(9) 0.0240(4) Uani 1 1 d . . .
C101 C 0.51069(16) 0.40659(12) 0.23538(11) 0.0323(5) Uani 1 1 d . . .
H101 H 0.5658 0.4451 0.2558 0.039 Uiso 1 1 calc R . .
C102 C 0.52372(17) 0.36728(13) 0.17964(12) 0.0374(6) Uani 1 1 d . . .
H102 H 0.5866 0.3787 0.1616 0.045 Uiso 1 1 calc R . .
C103 C 0.44368(16) 0.31100(12) 0.15044(10) 0.0301(5) Uani 1 1 d . . .
H103 H 0.4520 0.2840 0.1118 0.036 Uiso 1 1 calc R . .
C104 C 0.35087(14) 0.29280(10) 0.17617(9) 0.0211(4) Uani 1 1 d . . .
C105 C 0.41250(15) 0.43695(10) 0.32459(9) 0.0255(4) Uani 1 1 d . . .
H105 H 0.3390 0.4221 0.3347 0.031 Uiso 1 1 calc R . .
C106 C 0.43334(18) 0.50707(11) 0.32365(11) 0.0349(5) Uani 1 1 d . . .
H10A H 0.5074 0.5244 0.3182 0.052 Uiso 1 1 calc R . .
H10B H 0.4192 0.5332 0.3628 0.052 Uiso 1 1 calc R . .
H10C H 0.3868 0.5084 0.2893 0.052 Uiso 1 1 calc R . .
C107 C 0.48939(16) 0.43396(12) 0.37633(10) 0.0311(5) Uani 1 1 d . . .
H10D H 0.4705 0.3899 0.3798 0.047 Uiso 1 1 calc R . .
H10E H 0.4846 0.4642 0.4157 0.047 Uiso 1 1 calc R . .
H10F H 0.5619 0.4458 0.3664 0.047 Uiso 1 1 calc R . .
C108 C 0.26845(15) 0.22863(10) 0.14250(9) 0.0234(4) Uani 1 1 d . . .
H108 H 0.2110 0.2216 0.1690 0.028 Uiso 1 1 calc R . .
C109 C 0.21825(18) 0.22938(13) 0.08050(10) 0.0346(5) Uani 1 1 d . . .
H10G H 0.1884 0.2657 0.0873 0.052 Uiso 1 1 calc R . .
H10H H 0.1618 0.1887 0.0617 0.052 Uiso 1 1 calc R . .
H10I H 0.2723 0.2341 0.0528 0.052 Uiso 1 1 calc R . .
C110 C 0.31421(19) 0.17182(12) 0.13198(11) 0.0353(5) Uani 1 1 d . . .
H11A H 0.3696 0.1769 0.1051 0.053 Uiso 1 1 calc R . .
H11B H 0.2578 0.1314 0.1122 0.053 Uiso 1 1 calc R . .
H11C H 0.3446 0.1706 0.1718 0.053 Uiso 1 1 calc R . .
C111 C 0.47223(18) 0.25233(14) 0.30785(10) 0.0361(6) Uani 1 1 d . . .
H11D H 0.4919 0.2904 0.2923 0.043 Uiso 1 1 calc R . .
H11E H 0.4439 0.2129 0.2720 0.043 Uiso 1 1 calc R . .
C112 C 0.56711(19) 0.24818(18) 0.34454(12) 0.0532(8) Uani 1 1 d . . .
H11F H 0.5816 0.2065 0.3262 0.064 Uiso 1 1 calc R . .
H11G H 0.6307 0.2839 0.3454 0.064 Uiso 1 1 calc R . .
C113 C 0.53857(17) 0.25338(15) 0.40808(11) 0.0405(6) Uani 1 1 d . . .
H11H H 0.5669 0.2984 0.4356 0.049 Uiso 1 1 calc R . .
H11I H 0.5659 0.2246 0.4263 0.049 Uiso 1 1 calc R . .
C114 C 0.41978(15) 0.23237(11) 0.39806(10) 0.0250(4) Uani 1 1 d . . .
H11J H 0.3911 0.1846 0.3850 0.030 Uiso 1 1 calc R . .
H11K H 0.3912 0.2505 0.4362 0.030 Uiso 1 1 calc R . .
C115 C -0.23628(18) 0.19612(12) 0.23384(11) 0.0361(5) Uani 1 1 d . . .
H11L H -0.2628 0.1833 0.2699 0.043 Uiso 1 1 calc R . .
H11M H -0.1714 0.1830 0.2259 0.043 Uiso 1 1 calc R . .
C116 C -0.3199(2) 0.16412(17) 0.17735(14) 0.0610(9) Uani 1 1 d . . .
H11N H -0.2873 0.1541 0.1389 0.073 Uiso 1 1 calc R . .
H11O H -0.3696 0.1238 0.1806 0.073 Uiso 1 1 calc R . .
C117 C -0.3736(2) 0.21349(19) 0.17883(13) 0.0674(11) Uani 1 1 d . . .
H11P H -0.4314 0.2093 0.2049 0.081 Uiso 1 1 calc R . .
H11Q H -0.4039 0.2095 0.1366 0.081 Uiso 1 1 calc R . .
C118 C -0.2884(2) 0.27758(16) 0.20627(13) 0.0490(7) Uani 1 1 d . . .
H11R H -0.2539 0.2929 0.1732 0.059 Uiso 1 1 calc R . .
H11S H -0.3188 0.3108 0.2304 0.059 Uiso 1 1 calc R . .
C119 C -0.20359(18) 0.41647(12) 0.35976(12) 0.0386(5) Uani 1 1 d . . .
H11T H -0.1866 0.3977 0.3923 0.046 Uiso 1 1 calc R . .
H11U H -0.2801 0.3975 0.3440 0.046 Uiso 1 1 calc R . .
C120 C -0.1755(2) 0.48945(13) 0.38534(13) 0.0432(6) Uani 1 1 d . . .
H12A H -0.2401 0.5034 0.3907 0.052 Uiso 1 1 calc R . .
H12B H -0.1297 0.5054 0.4257 0.052 Uiso 1 1 calc R . .
C121 C -0.1171(3) 0.51405(16) 0.33714(17) 0.0689(10) Uani 1 1 d . . .
H12C H -0.1470 0.5457 0.3254 0.083 Uiso 1 1 calc R . .
H12D H -0.0409 0.5350 0.3529 0.083 Uiso 1 1 calc R . .
C122 C -0.1328(2) 0.45437(15) 0.28267(15) 0.0533(7) Uani 1 1 d . . .
H12E H -0.1981 0.4461 0.2545 0.064 Uiso 1 1 calc R . .
H12F H -0.0717 0.4589 0.2591 0.064 Uiso 1 1 calc R . .


_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.
 Severely disordered solvent of crystallization (n-hexane and THF) have
 been removed using PLATON/SQUEEZE, removing 96 electrons per unit cell,
 see appended details. To account for the removed electron density, one
 quarter n-hexane (C6H14) and one quarter THF have been added to the
 molecular formula, i.e. C2.25H5.5O0.25 in total, and has been included in
 density, F(000), etc. 
;

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
P1 N1 1.6221(16) . ?
P1 C1 1.661(2) . ?
P1 C2 1.8449(19) . ?
P1 C8 1.847(2) . ?
P1 Li1 3.057(3) . ?
O1 C50 1.451(2) . ?
O1 C53 1.451(2) . ?
O1 Li1 1.962(4) . ?
N1 C26 1.408(2) . ?
N1 Li1 1.915(3) . ?
C1 P2 1.6609(18) . ?
C1 Li2 2.050(4) . ?
Li1 N2 1.916(4) . ?
Li1 C38 2.740(4) . ?
Li1 P2 3.038(4) . ?
P2 N2 1.6145(17) . ?
P2 C20 1.841(2) . ?
P2 C14 1.850(2) . ?
O2 C57 1.444(3) . ?
O2 C54 1.447(3) . ?
O2 Li2 1.922(4) . ?
N2 C38 1.404(2) . ?
C2 C7 1.393(3) . ?
C2 C3 1.403(3) . ?
Li2 O3 1.901(4) . ?
P3 N3 1.6148(15) . ?
P3 C62 1.6806(18) . ?
P3 C69 1.8329(18) . ?
P3 C63 1.843(2) . ?
P3 Li3 2.917(3) . ?
O3 C58 1.424(3) . ?
O3 C61 1.438(3) . ?
N3 C87 1.408(2) . ?
N3 Li3 1.955(3) . ?
C3 C4 1.390(3) . ?
C3 H3 0.9500 . ?
Li3 O4 1.934(3) . ?
Li3 N4 1.945(3) . ?
Li3 P4 2.985(3) . ?
P4 N4 1.6186(15) . ?
P4 C62 1.6701(18) . ?
P4 C75 1.842(2) . ?
P4 C81 1.850(2) . ?
P4 Li4 3.066(4) . ?
O4 C111 1.439(2) . ?
O4 C114 1.443(2) . ?
N4 C99 1.421(2) . ?
C4 C5 1.389(3) . ?
C4 H4 0.9500 . ?
Li4 O5 1.918(4) . ?
Li4 O6 1.952(4) . ?
Li4 C62 2.060(4) . ?
O5 C118 1.434(3) . ?
O5 C115 1.437(3) . ?
C5 C6 1.388(3) . ?
C5 H5 0.9500 . ?
O6 C122 1.427(3) . ?
O6 C119 1.432(3) . ?
C6 C7 1.395(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.397(3) . ?
C8 C9 1.404(3) . ?
C9 C10 1.382(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.393(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.392(3) . ?
C14 C19 1.397(4) . ?
C15 C16 1.385(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.378(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.381(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.392(3) . ?
C20 C25 1.403(3) . ?
C21 C22 1.393(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.388(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.376(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.392(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C31 1.421(3) . ?
C26 C27 1.422(3) . ?
C27 C28 1.395(3) . ?
C27 C32 1.520(3) . ?
C28 C29 1.382(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.380(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.393(3) . ?
C30 H30 0.9500 . ?
C31 C35 1.522(3) . ?
C32 C34 1.525(3) . ?
C32 C33 1.531(3) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.530(3) . ?
C35 C37 1.533(3) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.414(3) . ?
C38 C43 1.415(3) . ?
C39 C40 1.395(3) . ?
C39 C44 1.520(3) . ?
C40 C41 1.378(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.381(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.396(3) . ?
C42 H42 0.9500 . ?
C43 C47 1.512(3) . ?
C44 C45 1.526(3) . ?
C44 C46 1.527(4) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.509(4) . ?
C47 C49 1.532(3) . ?
C47 H47 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.516(3) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.536(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.496(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.526(3) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.511(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.499(4) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.504(5) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.517(6) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.482(5) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C63 C68 1.396(3) . ?
C63 C64 1.400(3) . ?
C64 C65 1.387(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.389(3) . ?
C65 H65 0.9500 . ?
C66 C67 1.385(3) . ?
C66 H66 0.9500 . ?
C67 C68 1.390(3) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 C74 1.390(3) . ?
C69 C70 1.397(3) . ?
C70 C71 1.390(3) . ?
C70 H70 0.9500 . ?
C71 C72 1.387(3) . ?
C71 H71 0.9500 . ?
C72 C73 1.387(3) . ?
C72 H72 0.9500 . ?
C73 C74 1.393(3) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C75 C76 1.389(3) . ?
C75 C80 1.401(3) . ?
C76 C77 1.390(3) . ?
C76 H76 0.9500 . ?
C77 C78 1.387(3) . ?
C77 H77 0.9500 . ?
C78 C79 1.376(4) . ?
C78 H78 0.9500 . ?
C79 C80 1.391(3) . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
C81 C82 1.391(3) . ?
C81 C86 1.400(3) . ?
C82 C83 1.398(3) . ?
C82 H82 0.9500 . ?
C83 C84 1.392(4) . ?
C83 H83 0.9500 . ?
C84 C85 1.377(4) . ?
C84 H84 0.9500 . ?
C85 C86 1.391(3) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 C88 1.419(2) . ?
C87 C92 1.422(3) . ?
C88 C89 1.395(3) . ?
C88 C93 1.514(3) . ?
C89 C90 1.390(3) . ?
C89 H89 0.9500 . ?
C90 C91 1.379(3) . ?
C90 H90 0.9500 . ?
C91 C92 1.398(3) . ?
C91 H91 0.9500 . ?
C92 C96 1.521(3) . ?
C93 C94 1.529(3) . ?
C93 C95 1.538(3) . ?
C93 H93 1.0000 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 C97 1.530(3) . ?
C96 C98 1.535(3) . ?
C96 H96 1.0000 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 C104 1.414(3) . ?
C99 C100 1.422(3) . ?
C100 C101 1.393(3) . ?
C100 C105 1.516(3) . ?
C101 C102 1.379(3) . ?
C101 H101 0.9500 . ?
C102 C103 1.381(3) . ?
C102 H102 0.9500 . ?
C103 C104 1.396(3) . ?
C103 H103 0.9500 . ?
C104 C108 1.522(3) . ?
C105 C106 1.533(3) . ?
C105 C107 1.541(3) . ?
C105 H105 1.0000 . ?
C106 H10A 0.9800 . ?
C106 H10B 0.9800 . ?
C106 H10C 0.9800 . ?
C107 H10D 0.9800 . ?
C107 H10E 0.9800 . ?
C107 H10F 0.9800 . ?
C108 C110 1.524(3) . ?
C108 C109 1.530(3) . ?
C108 H108 1.0000 . ?
C109 H10G 0.9800 . ?
C109 H10H 0.9800 . ?
C109 H10I 0.9800 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 C112 1.509(3) . ?
C111 H11D 0.9900 . ?
C111 H11E 0.9900 . ?
C112 C113 1.490(3) . ?
C112 H11F 0.9900 . ?
C112 H11G 0.9900 . ?
C113 C114 1.500(3) . ?
C113 H11H 0.9900 . ?
C113 H11I 0.9900 . ?
C114 H11J 0.9900 . ?
C114 H11K 0.9900 . ?
C115 C116 1.517(4) . ?
C115 H11L 0.9900 . ?
C115 H11M 0.9900 . ?
C116 C117 1.466(5) . ?
C116 H11N 0.9900 . ?
C116 H11O 0.9900 . ?
C117 C118 1.515(5) . ?
C117 H11P 0.9900 . ?
C117 H11Q 0.9900 . ?
C118 H11R 0.9900 . ?
C118 H11S 0.9900 . ?
C119 C120 1.515(4) . ?
C119 H11T 0.9900 . ?
C119 H11U 0.9900 . ?
C120 C121 1.512(4) . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C121 C122 1.511(5) . ?
C121 H12C 0.9900 . ?
C121 H12D 0.9900 . ?
C122 H12E 0.9900 . ?
C122 H12F 0.9900 . ?

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 P1 C1 117.96(9) . . ?
N1 P1 C2 108.49(8) . . ?
C1 P1 C2 110.68(10) . . ?
N1 P1 C8 109.64(9) . . ?
C1 P1 C8 106.48(9) . . ?
C2 P1 C8 102.46(8) . . ?
N1 P1 Li1 33.07(8) . . ?
C1 P1 Li1 85.49(9) . . ?
C2 P1 Li1 130.94(9) . . ?
C8 P1 Li1 117.23(9) . . ?
C50 O1 C53 108.74(15) . . ?
C50 O1 Li1 127.30(15) . . ?
C53 O1 Li1 123.90(16) . . ?
C26 N1 P1 127.04(12) . . ?
C26 N1 Li1 113.58(15) . . ?
P1 N1 Li1 119.39(13) . . ?
P2 C1 P1 128.89(12) . . ?
P2 C1 Li2 115.86(15) . . ?
P1 C1 Li2 115.01(14) . . ?
N1 Li1 N2 113.42(18) . . ?
N1 Li1 O1 122.93(18) . . ?
N2 Li1 O1 123.65(17) . . ?
N1 Li1 C38 140.09(17) . . ?
N2 Li1 C38 28.71(8) . . ?
O1 Li1 C38 96.05(13) . . ?
N1 Li1 P2 85.72(13) . . ?
N2 Li1 P2 27.84(7) . . ?
O1 Li1 P2 151.26(15) . . ?
C38 Li1 P2 56.20(8) . . ?
N1 Li1 P1 27.54(7) . . ?
N2 Li1 P1 86.23(12) . . ?
O1 Li1 P1 149.78(16) . . ?
C38 Li1 P1 112.59(12) . . ?
P2 Li1 P1 58.91(7) . . ?
N2 P2 C1 118.33(10) . . ?
N2 P2 C20 109.68(8) . . ?
C1 P2 C20 109.84(10) . . ?
N2 P2 C14 107.43(10) . . ?
C1 P2 C14 109.02(10) . . ?
C20 P2 C14 101.13(10) . . ?
N2 P2 Li1 33.65(8) . . ?
C1 P2 Li1 86.14(10) . . ?
C20 P2 Li1 135.29(9) . . ?
C14 P2 Li1 112.90(11) . . ?
C57 O2 C54 108.92(16) . . ?
C57 O2 Li2 119.00(18) . . ?
C54 O2 Li2 128.02(17) . . ?
C38 N2 P2 129.74(13) . . ?
C38 N2 Li1 110.33(16) . . ?
P2 N2 Li1 118.51(13) . . ?
C7 C2 C3 118.12(17) . . ?
C7 C2 P1 118.78(14) . . ?
C3 C2 P1 122.93(15) . . ?
O3 Li2 O2 98.66(18) . . ?
O3 Li2 C1 128.9(2) . . ?
O2 Li2 C1 132.5(2) . . ?
N3 P3 C62 119.39(9) . . ?
N3 P3 C69 108.13(8) . . ?
C62 P3 C69 108.59(8) . . ?
N3 P3 C63 107.26(9) . . ?
C62 P3 C63 110.47(9) . . ?
C69 P3 C63 101.52(9) . . ?
N3 P3 Li3 39.29(8) . . ?
C62 P3 Li3 82.77(9) . . ?
C69 P3 Li3 138.82(9) . . ?
C63 P3 Li3 111.43(9) . . ?
C58 O3 C61 109.5(2) . . ?
C58 O3 Li2 129.0(2) . . ?
C61 O3 Li2 121.0(2) . . ?
C87 N3 P3 127.23(12) . . ?
C87 N3 Li3 111.87(15) . . ?
P3 N3 Li3 109.19(12) . . ?
C4 C3 C2 120.67(18) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
O4 Li3 N4 121.75(17) . . ?
O4 Li3 N3 116.16(16) . . ?
N4 Li3 N3 121.50(17) . . ?
O4 Li3 P3 147.41(15) . . ?
N4 Li3 P3 90.00(12) . . ?
N3 Li3 P3 31.53(7) . . ?
O4 Li3 P4 151.42(15) . . ?
N4 Li3 P4 29.82(7) . . ?
N3 Li3 P4 92.35(12) . . ?
P3 Li3 P4 60.91(6) . . ?
N4 P4 C62 117.39(8) . . ?
N4 P4 C75 108.06(9) . . ?
C62 P4 C75 114.15(9) . . ?
N4 P4 C81 111.59(9) . . ?
C62 P4 C81 103.47(9) . . ?
C75 P4 C81 100.88(9) . . ?
N4 P4 Li3 36.68(8) . . ?
C62 P4 Li3 80.73(8) . . ?
C75 P4 Li3 127.00(9) . . ?
C81 P4 Li3 125.83(10) . . ?
N4 P4 Li4 153.98(9) . . ?
C62 P4 Li4 39.10(9) . . ?
C75 P4 Li4 95.20(10) . . ?
C81 P4 Li4 73.98(10) . . ?
Li3 P4 Li4 118.74(9) . . ?
C111 O4 C114 106.74(14) . . ?
C111 O4 Li3 124.79(15) . . ?
C114 O4 Li3 128.30(14) . . ?
C99 N4 P4 126.97(12) . . ?
C99 N4 Li3 115.95(14) . . ?
P4 N4 Li3 113.50(12) . . ?
C5 C4 C3 120.50(18) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
O5 Li4 O6 98.39(17) . . ?
O5 Li4 C62 133.2(2) . . ?
O6 Li4 C62 128.2(2) . . ?
O5 Li4 P4 125.49(18) . . ?
O6 Li4 P4 125.66(18) . . ?
C62 Li4 P4 30.75(7) . . ?
C118 O5 C115 109.4(2) . . ?
C118 O5 Li4 122.3(2) . . ?
C115 O5 Li4 126.37(17) . . ?
C6 C5 C4 119.46(18) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C122 O6 C119 106.00(19) . . ?
C122 O6 Li4 130.3(2) . . ?
C119 O6 Li4 123.74(19) . . ?
C5 C6 C7 120.0(2) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C2 C7 C6 121.24(18) . . ?
C2 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C13 C8 C9 117.40(18) . . ?
C13 C8 P1 127.62(15) . . ?
C9 C8 P1 114.97(14) . . ?
C10 C9 C8 121.59(18) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C9 C10 C11 120.06(19) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 119.56(19) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 120.24(18) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C8 121.12(18) . . ?
C12 C13 H13 119.4 . . ?
C8 C13 H13 119.4 . . ?
C15 C14 C19 118.5(2) . . ?
C15 C14 P2 115.52(18) . . ?
C19 C14 P2 125.94(19) . . ?
C16 C15 C14 120.8(3) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 119.9(3) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 119.9(3) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 120.4(3) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C14 120.6(3) . . ?
C18 C19 H19 119.7 . . ?
C14 C19 H19 119.7 . . ?
C21 C20 C25 117.95(18) . . ?
C21 C20 P2 120.78(14) . . ?
C25 C20 P2 121.26(16) . . ?
C20 C21 C22 121.6(2) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C23 C22 C21 119.3(2) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C24 C23 C22 120.1(2) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 120.6(2) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C24 C25 C20 120.4(2) . . ?
C24 C25 H25 119.8 . . ?
C20 C25 H25 119.8 . . ?
N1 C26 C31 120.00(18) . . ?
N1 C26 C27 120.87(16) . . ?
C31 C26 C27 118.74(17) . . ?
C28 C27 C26 119.43(18) . . ?
C28 C27 C32 119.07(19) . . ?
C26 C27 C32 121.36(16) . . ?
C29 C28 C27 121.3(2) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C30 C29 C28 119.54(19) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C29 C30 C31 121.6(2) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 H30 119.2 . . ?
C30 C31 C26 119.3(2) . . ?
C30 C31 C35 120.46(18) . . ?
C26 C31 C35 120.12(17) . . ?
C27 C32 C34 111.13(16) . . ?
C27 C32 C33 113.16(15) . . ?
C34 C32 C33 109.85(17) . . ?
C27 C32 H32 107.5 . . ?
C34 C32 H32 107.5 . . ?
C33 C32 H32 107.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 C36 114.08(18) . . ?
C31 C35 C37 110.96(18) . . ?
C36 C35 C37 109.62(17) . . ?
C31 C35 H35 107.3 . . ?
C36 C35 H35 107.3 . . ?
C37 C35 H35 107.3 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N2 C38 C39 120.21(18) . . ?
N2 C38 C43 120.15(18) . . ?
C39 C38 C43 119.13(17) . . ?
N2 C38 Li1 40.96(11) . . ?
C39 C38 Li1 108.48(16) . . ?
C43 C38 Li1 111.18(15) . . ?
C40 C39 C38 119.3(2) . . ?
C40 C39 C44 119.5(2) . . ?
C38 C39 C44 121.05(18) . . ?
C41 C40 C39 121.6(2) . . ?
C41 C40 H40 119.2 . . ?
C39 C40 H40 119.2 . . ?
C40 C41 C42 119.2(2) . . ?
C40 C41 H41 120.4 . . ?
C42 C41 H41 120.4 . . ?
C41 C42 C43 121.6(2) . . ?
C41 C42 H42 119.2 . . ?
C43 C42 H42 119.2 . . ?
C42 C43 C38 119.1(2) . . ?
C42 C43 C47 119.9(2) . . ?
C38 C43 C47 120.88(17) . . ?
C39 C44 C45 113.2(2) . . ?
C39 C44 C46 111.6(2) . . ?
C45 C44 C46 110.4(2) . . ?
C39 C44 H44 107.1 . . ?
C45 C44 H44 107.1 . . ?
C46 C44 H44 107.1 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C43 113.2(2) . . ?
C48 C47 C49 110.7(2) . . ?
C43 C47 C49 112.0(2) . . ?
C48 C47 H47 106.8 . . ?
C43 C47 H47 106.8 . . ?
C49 C47 H47 106.8 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O1 C50 C51 105.61(18) . . ?
O1 C50 H50A 110.6 . . ?
C51 C50 H50A 110.6 . . ?
O1 C50 H50B 110.6 . . ?
C51 C50 H50B 110.6 . . ?
H50A C50 H50B 108.7 . . ?
C50 C51 C52 101.14(19) . . ?
C50 C51 H51A 111.5 . . ?
C52 C51 H51A 111.5 . . ?
C50 C51 H51B 111.5 . . ?
C52 C51 H51B 111.5 . . ?
H51A C51 H51B 109.4 . . ?
C53 C52 C51 102.06(19) . . ?
C53 C52 H52A 111.4 . . ?
C51 C52 H52A 111.4 . . ?
C53 C52 H52B 111.4 . . ?
C51 C52 H52B 111.4 . . ?
H52A C52 H52B 109.2 . . ?
O1 C53 C52 106.48(18) . . ?
O1 C53 H53A 110.4 . . ?
C52 C53 H53A 110.4 . . ?
O1 C53 H53B 110.4 . . ?
C52 C53 H53B 110.4 . . ?
H53A C53 H53B 108.6 . . ?
O2 C54 C55 106.19(17) . . ?
O2 C54 H54A 110.5 . . ?
C55 C54 H54A 110.5 . . ?
O2 C54 H54B 110.5 . . ?
C55 C54 H54B 110.5 . . ?
H54A C54 H54B 108.7 . . ?
C56 C55 C54 103.51(18) . . ?
C56 C55 H55A 111.1 . . ?
C54 C55 H55A 111.1 . . ?
C56 C55 H55B 111.1 . . ?
C54 C55 H55B 111.1 . . ?
H55A C55 H55B 109.0 . . ?
C57 C56 C55 102.31(19) . . ?
C57 C56 H56A 111.3 . . ?
C55 C56 H56A 111.3 . . ?
C57 C56 H56B 111.3 . . ?
C55 C56 H56B 111.3 . . ?
H56A C56 H56B 109.2 . . ?
O2 C57 C56 105.0(2) . . ?
O2 C57 H57A 110.7 . . ?
C56 C57 H57A 110.7 . . ?
O2 C57 H57B 110.7 . . ?
C56 C57 H57B 110.7 . . ?
H57A C57 H57B 108.8 . . ?
O3 C58 C59 105.3(3) . . ?
O3 C58 H58A 110.7 . . ?
C59 C58 H58A 110.7 . . ?
O3 C58 H58B 110.7 . . ?
C59 C58 H58B 110.7 . . ?
H58A C58 H58B 108.8 . . ?
C58 C59 C60 103.3(3) . . ?
C58 C59 H59A 111.1 . . ?
C60 C59 H59A 111.1 . . ?
C58 C59 H59B 111.1 . . ?
C60 C59 H59B 111.1 . . ?
H59A C59 H59B 109.1 . . ?
C61 C60 C59 100.9(3) . . ?
C61 C60 H60A 111.6 . . ?
C59 C60 H60A 111.6 . . ?
C61 C60 H60B 111.6 . . ?
C59 C60 H60B 111.6 . . ?
H60A C60 H60B 109.4 . . ?
O3 C61 C60 106.7(3) . . ?
O3 C61 H61A 110.4 . . ?
C60 C61 H61A 110.4 . . ?
O3 C61 H61B 110.4 . . ?
C60 C61 H61B 110.4 . . ?
H61A C61 H61B 108.6 . . ?
P4 C62 P3 126.51(10) . . ?
P4 C62 Li4 110.14(14) . . ?
P3 C62 Li4 120.82(15) . . ?
C68 C63 C64 117.78(17) . . ?
C68 C63 P3 121.47(14) . . ?
C64 C63 P3 120.28(14) . . ?
C65 C64 C63 121.25(18) . . ?
C65 C64 H64 119.4 . . ?
C63 C64 H64 119.4 . . ?
C64 C65 C66 120.13(19) . . ?
C64 C65 H65 119.9 . . ?
C66 C65 H65 119.9 . . ?
C67 C66 C65 119.35(19) . . ?
C67 C66 H66 120.3 . . ?
C65 C66 H66 120.3 . . ?
C66 C67 C68 120.46(19) . . ?
C66 C67 H67 119.8 . . ?
C68 C67 H67 119.8 . . ?
C67 C68 C63 120.99(18) . . ?
C67 C68 H68 119.5 . . ?
C63 C68 H68 119.5 . . ?
C74 C69 C70 118.34(16) . . ?
C74 C69 P3 120.41(14) . . ?
C70 C69 P3 121.10(14) . . ?
C71 C70 C69 120.57(18) . . ?
C71 C70 H70 119.7 . . ?
C69 C70 H70 119.7 . . ?
C72 C71 C70 120.61(18) . . ?
C72 C71 H71 119.7 . . ?
C70 C71 H71 119.7 . . ?
C71 C72 C73 119.29(18) . . ?
C71 C72 H72 120.4 . . ?
C73 C72 H72 120.4 . . ?
C72 C73 C74 120.11(19) . . ?
C72 C73 H73 119.9 . . ?
C74 C73 H73 119.9 . . ?
C69 C74 C73 121.07(18) . . ?
C69 C74 H74 119.5 . . ?
C73 C74 H74 119.5 . . ?
C76 C75 C80 118.03(19) . . ?
C76 C75 P4 118.99(14) . . ?
C80 C75 P4 122.98(16) . . ?
C75 C76 C77 121.40(19) . . ?
C75 C76 H76 119.3 . . ?
C77 C76 H76 119.3 . . ?
C78 C77 C76 119.7(2) . . ?
C78 C77 H77 120.1 . . ?
C76 C77 H77 120.1 . . ?
C79 C78 C77 119.8(2) . . ?
C79 C78 H78 120.1 . . ?
C77 C78 H78 120.1 . . ?
C78 C79 C80 120.5(2) . . ?
C78 C79 H79 119.7 . . ?
C80 C79 H79 119.7 . . ?
C79 C80 C75 120.5(2) . . ?
C79 C80 H80 119.8 . . ?
C75 C80 H80 119.8 . . ?
C82 C81 C86 118.0(2) . . ?
C82 C81 P4 117.04(15) . . ?
C86 C81 P4 124.87(18) . . ?
C81 C82 C83 121.0(2) . . ?
C81 C82 H82 119.5 . . ?
C83 C82 H82 119.5 . . ?
C84 C83 C82 119.8(3) . . ?
C84 C83 H83 120.1 . . ?
C82 C83 H83 120.1 . . ?
C85 C84 C83 119.8(2) . . ?
C85 C84 H84 120.1 . . ?
C83 C84 H84 120.1 . . ?
C84 C85 C86 120.3(2) . . ?
C84 C85 H85 119.9 . . ?
C86 C85 H85 119.9 . . ?
C85 C86 C81 121.0(3) . . ?
C85 C86 H86 119.5 . . ?
C81 C86 H86 119.5 . . ?
N3 C87 C88 119.87(17) . . ?
N3 C87 C92 121.36(16) . . ?
C88 C87 C92 118.55(16) . . ?
C89 C88 C87 119.86(18) . . ?
C89 C88 C93 120.01(17) . . ?
C87 C88 C93 120.07(16) . . ?
C90 C89 C88 121.21(18) . . ?
C90 C89 H89 119.4 . . ?
C88 C89 H89 119.4 . . ?
C91 C90 C89 119.20(18) . . ?
C91 C90 H90 120.4 . . ?
C89 C90 H90 120.4 . . ?
C90 C91 C92 121.80(19) . . ?
C90 C91 H91 119.1 . . ?
C92 C91 H91 119.1 . . ?
C91 C92 C87 119.31(17) . . ?
C91 C92 C96 118.92(18) . . ?
C87 C92 C96 121.76(16) . . ?
C88 C93 C94 113.52(19) . . ?
C88 C93 C95 110.93(17) . . ?
C94 C93 C95 110.4(2) . . ?
C88 C93 H93 107.2 . . ?
C94 C93 H93 107.2 . . ?
C95 C93 H93 107.2 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C92 C96 C97 111.52(17) . . ?
C92 C96 C98 112.15(16) . . ?
C97 C96 C98 109.50(18) . . ?
C92 C96 H96 107.8 . . ?
C97 C96 H96 107.8 . . ?
C98 C96 H96 107.8 . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C96 C98 H98A 109.5 . . ?
C96 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C96 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C104 C99 N4 121.25(17) . . ?
C104 C99 C100 118.41(17) . . ?
N4 C99 C100 120.09(17) . . ?
C101 C100 C99 119.5(2) . . ?
C101 C100 C105 118.27(19) . . ?
C99 C100 C105 122.21(17) . . ?
C102 C101 C100 121.9(2) . . ?
C102 C101 H101 119.0 . . ?
C100 C101 H101 119.0 . . ?
C101 C102 C103 118.79(19) . . ?
C101 C102 H102 120.6 . . ?
C103 C102 H102 120.6 . . ?
C102 C103 C104 121.8(2) . . ?
C102 C103 H103 119.1 . . ?
C104 C103 H103 119.1 . . ?
C103 C104 C99 119.61(19) . . ?
C103 C104 C108 118.57(19) . . ?
C99 C104 C108 121.81(16) . . ?
C100 C105 C106 112.79(18) . . ?
C100 C105 C107 110.94(18) . . ?
C106 C105 C107 109.87(18) . . ?
C100 C105 H105 107.7 . . ?
C106 C105 H105 107.7 . . ?
C107 C105 H105 107.7 . . ?
C105 C106 H10A 109.5 . . ?
C105 C106 H10B 109.5 . . ?
H10A C106 H10B 109.5 . . ?
C105 C106 H10C 109.5 . . ?
H10A C106 H10C 109.5 . . ?
H10B C106 H10C 109.5 . . ?
C105 C107 H10D 109.5 . . ?
C105 C107 H10E 109.5 . . ?
H10D C107 H10E 109.5 . . ?
C105 C107 H10F 109.5 . . ?
H10D C107 H10F 109.5 . . ?
H10E C107 H10F 109.5 . . ?
C104 C108 C110 112.17(17) . . ?
C104 C108 C109 111.70(18) . . ?
C110 C108 C109 109.45(19) . . ?
C104 C108 H108 107.8 . . ?
C110 C108 H108 107.8 . . ?
C109 C108 H108 107.8 . . ?
C108 C109 H10G 109.5 . . ?
C108 C109 H10H 109.5 . . ?
H10G C109 H10H 109.5 . . ?
C108 C109 H10I 109.5 . . ?
H10G C109 H10I 109.5 . . ?
H10H C109 H10I 109.5 . . ?
C108 C110 H11A 109.5 . . ?
C108 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C108 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
O4 C111 C112 106.37(16) . . ?
O4 C111 H11D 110.5 . . ?
C112 C111 H11D 110.5 . . ?
O4 C111 H11E 110.5 . . ?
C112 C111 H11E 110.5 . . ?
H11D C111 H11E 108.6 . . ?
C113 C112 C111 105.41(18) . . ?
C113 C112 H11F 110.7 . . ?
C111 C112 H11F 110.7 . . ?
C113 C112 H11G 110.7 . . ?
C111 C112 H11G 110.7 . . ?
H11F C112 H11G 108.8 . . ?
C112 C113 C114 103.44(19) . . ?
C112 C113 H11H 111.1 . . ?
C114 C113 H11H 111.1 . . ?
C112 C113 H11I 111.1 . . ?
C114 C113 H11I 111.1 . . ?
H11H C113 H11I 109.0 . . ?
O4 C114 C113 103.48(16) . . ?
O4 C114 H11J 111.1 . . ?
C113 C114 H11J 111.1 . . ?
O4 C114 H11K 111.1 . . ?
C113 C114 H11K 111.1 . . ?
H11J C114 H11K 109.0 . . ?
O5 C115 C116 106.9(2) . . ?
O5 C115 H11L 110.3 . . ?
C116 C115 H11L 110.3 . . ?
O5 C115 H11M 110.3 . . ?
C116 C115 H11M 110.3 . . ?
H11L C115 H11M 108.6 . . ?
C117 C116 C115 102.7(3) . . ?
C117 C116 H11N 111.2 . . ?
C115 C116 H11N 111.2 . . ?
C117 C116 H11O 111.2 . . ?
C115 C116 H11O 111.2 . . ?
H11N C116 H11O 109.1 . . ?
C116 C117 C118 105.1(2) . . ?
C116 C117 H11P 110.7 . . ?
C118 C117 H11P 110.7 . . ?
C116 C117 H11Q 110.7 . . ?
C118 C117 H11Q 110.7 . . ?
H11P C117 H11Q 108.8 . . ?
O5 C118 C117 105.2(2) . . ?
O5 C118 H11R 110.7 . . ?
C117 C118 H11R 110.7 . . ?
O5 C118 H11S 110.7 . . ?
C117 C118 H11S 110.7 . . ?
H11R C118 H11S 108.8 . . ?
O6 C119 C120 106.0(2) . . ?
O6 C119 H11T 110.5 . . ?
C120 C119 H11T 110.5 . . ?
O6 C119 H11U 110.5 . . ?
C120 C119 H11U 110.5 . . ?
H11T C119 H11U 108.7 . . ?
C121 C120 C119 104.3(2) . . ?
C121 C120 H12A 110.9 . . ?
C119 C120 H12A 110.9 . . ?
C121 C120 H12B 110.9 . . ?
C119 C120 H12B 110.9 . . ?
H12A C120 H12B 108.9 . . ?
C122 C121 C120 104.7(3) . . ?
C122 C121 H12C 110.8 . . ?
C120 C121 H12C 110.8 . . ?
C122 C121 H12D 110.8 . . ?
C120 C121 H12D 110.8 . . ?
H12C C121 H12D 108.9 . . ?
O6 C122 C121 103.7(2) . . ?
O6 C122 H12E 111.0 . . ?
C121 C122 H12E 111.0 . . ?
O6 C122 H12F 111.0 . . ?
C121 C122 H12F 111.0 . . ?
H12E C122 H12F 109.0 . . ?

_diffrn_measured_fraction_theta_max 0.895
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.940
_refine_diff_density_max         0.802
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.061
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 0.000 0.000 181.6 17.2
2 0.038 -0.007 0.294 34.6 2.9
3 -0.038 0.007 0.706 34.7 2.2
4 0.123 0.500 0.000 889.0 74.1
_platon_squeeze_details          
;
;
_database_code_depnum_ccdc_archive 'CCDC 997644'
#######################################################################
#
#                 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_compound6

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57 H70 Li2 N2 O2 P2'
_chemical_formula_weight         890.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

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

_cell_length_a                   14.3832(6)
_cell_length_b                   16.9159(6)
_cell_length_c                   21.7831(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.412(4)
_cell_angle_gamma                90.00
_cell_volume                     5109.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    13900
_cell_measurement_theta_min      3.1250
_cell_measurement_theta_max      28.8035

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.40
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1912
_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9390
_exptl_absorpt_correction_T_max  0.9508
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28918
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.08
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8927
_reflns_number_gt                7035
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0810P)²+4.1485P] 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         8927
_refine_ls_number_parameters     594
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0591
_refine_ls_wR_factor_ref         0.1648
_refine_ls_wR_factor_gt          0.1507
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.56842(4) 0.62792(4) 0.24061(3) 0.01843(17) Uani 1 1 d . . .
O1 O 0.54879(14) 0.38201(11) 0.18202(10) 0.0344(5) Uani 1 1 d . . .
N1 N 0.64133(14) 0.55440(12) 0.26256(9) 0.0211(5) Uani 1 1 d . . .
C1 C 0.46072(17) 0.58756(15) 0.20488(11) 0.0205(5) Uani 1 1 d . . .
Li1 Li 0.5408(3) 0.4814(3) 0.2197(2) 0.0302(10) Uani 1 1 d . . .
P2 P 0.36637(4) 0.62494(4) 0.14880(3) 0.01783(17) Uani 1 1 d . . .
O2 O 0.28995(14) 0.56072(13) 0.31964(9) 0.0357(5) Uani 1 1 d . . .
N2 N 0.27194(14) 0.61351(12) 0.17511(9) 0.0205(5) Uani 1 1 d . . .
C2 C 0.61283(17) 0.69665(15) 0.18952(12) 0.0206(5) Uani 1 1 d . . .
Li2 Li 0.3501(3) 0.5631(3) 0.2516(2) 0.0294(10) Uani 1 1 d . . .
C3 C 0.62974(18) 0.77687(16) 0.20119(13) 0.0262(6) Uani 1 1 d . . .
H3 H 0.6194 0.7994 0.2388 0.031 Uiso 1 1 calc R . .
C4 C 0.6614(2) 0.82469(17) 0.15899(14) 0.0336(7) Uani 1 1 d . . .
H4 H 0.6724 0.8795 0.1676 0.040 Uiso 1 1 calc R . .
C5 C 0.6768(2) 0.79177(17) 0.10401(14) 0.0344(7) Uani 1 1 d . . .
H5 H 0.6993 0.8240 0.0752 0.041 Uiso 1 1 calc R . .
C6 C 0.6596(2) 0.71241(17) 0.09131(13) 0.0309(6) Uani 1 1 d . . .
H6 H 0.6701 0.6900 0.0537 0.037 Uiso 1 1 calc R . .
C7 C 0.62694(18) 0.66544(16) 0.13310(12) 0.0254(6) Uani 1 1 d . . .
H7 H 0.6139 0.6111 0.1234 0.030 Uiso 1 1 calc R . .
C8 C 0.56871(18) 0.68945(14) 0.31015(11) 0.0204(5) Uani 1 1 d . . .
C9 C 0.65486(18) 0.71706(15) 0.35120(12) 0.0254(6) Uani 1 1 d . . .
H9 H 0.7144 0.7074 0.3414 0.030 Uiso 1 1 calc R . .
C10 C 0.6540(2) 0.75849(17) 0.40604(13) 0.0312(6) Uani 1 1 d . . .
H10 H 0.7129 0.7766 0.4336 0.037 Uiso 1 1 calc R . .
C11 C 0.5684(2) 0.77358(17) 0.42087(13) 0.0318(6) Uani 1 1 d . . .
H11 H 0.5684 0.8024 0.4583 0.038 Uiso 1 1 calc R . .
C12 C 0.4825(2) 0.74672(16) 0.38111(13) 0.0277(6) Uani 1 1 d . . .
H12 H 0.4233 0.7566 0.3913 0.033 Uiso 1 1 calc R . .
C13 C 0.48342(18) 0.70518(15) 0.32618(12) 0.0233(5) Uani 1 1 d . . .
H13 H 0.4242 0.6871 0.2989 0.028 Uiso 1 1 calc R . .
C14 C 0.38177(17) 0.72748(15) 0.12685(12) 0.0209(5) Uani 1 1 d . . .
C15 C 0.38056(18) 0.78798(15) 0.17040(12) 0.0246(6) Uani 1 1 d . . .
H15 H 0.3712 0.7751 0.2108 0.029 Uiso 1 1 calc R . .
C16 C 0.3928(2) 0.86618(16) 0.15580(14) 0.0313(6) Uani 1 1 d . . .
H16 H 0.3914 0.9062 0.1861 0.038 Uiso 1 1 calc R . .
C17 C 0.4068(2) 0.88655(17) 0.09754(15) 0.0363(7) Uani 1 1 d . . .
H17 H 0.4143 0.9404 0.0873 0.044 Uiso 1 1 calc R . .
C18 C 0.4100(2) 0.82739(17) 0.05421(14) 0.0350(7) Uani 1 1 d . . .
H18 H 0.4205 0.8408 0.0142 0.042 Uiso 1 1 calc R . .
C19 C 0.39801(18) 0.74911(16) 0.06836(12) 0.0261(6) Uani 1 1 d . . .
H19 H 0.4008 0.7093 0.0381 0.031 Uiso 1 1 calc R . .
C20 C 0.34251(17) 0.57540(14) 0.07127(11) 0.0200(5) Uani 1 1 d . . .
C21 C 0.25847(18) 0.59364(15) 0.02344(12) 0.0224(5) Uani 1 1 d . . .
H21 H 0.2164 0.6337 0.0308 0.027 Uiso 1 1 calc R . .
C22 C 0.23610(18) 0.55411(15) -0.03433(12) 0.0248(6) Uani 1 1 d . . .
H22 H 0.1786 0.5667 -0.0660 0.030 Uiso 1 1 calc R . .
C23 C 0.29715(19) 0.49656(16) -0.04591(12) 0.0257(6) Uani 1 1 d . . .
H23 H 0.2814 0.4691 -0.0854 0.031 Uiso 1 1 calc R . .
C24 C 0.38166(19) 0.47885(16) 0.00017(12) 0.0263(6) Uani 1 1 d . . .
H24 H 0.4243 0.4398 -0.0080 0.032 Uiso 1 1 calc R . .
C25 C 0.40384(18) 0.51847(15) 0.05843(12) 0.0227(5) Uani 1 1 d . . .
H25 H 0.4619 0.5062 0.0897 0.027 Uiso 1 1 calc R . .
C26 C 0.72746(18) 0.55101(14) 0.31284(12) 0.0216(5) Uani 1 1 d . . .
C27 C 0.72259(18) 0.53399(15) 0.37562(12) 0.0247(6) Uani 1 1 d . . .
C28 C 0.80758(19) 0.52902(16) 0.42432(12) 0.0289(6) Uani 1 1 d . . .
H28 H 0.8044 0.5185 0.4665 0.035 Uiso 1 1 calc R . .
C29 C 0.89647(19) 0.53910(17) 0.41238(13) 0.0315(6) Uani 1 1 d . . .
H29 H 0.9538 0.5365 0.4463 0.038 Uiso 1 1 calc R . .
C30 C 0.90150(19) 0.55299(16) 0.35106(13) 0.0286(6) Uani 1 1 d . . .
H30 H 0.9628 0.5593 0.3430 0.034 Uiso 1 1 calc R . .
C31 C 0.81826(18) 0.55806(15) 0.30038(12) 0.0232(5) Uani 1 1 d . . .
C32 C 0.62630(19) 0.51764(17) 0.38970(13) 0.0284(6) Uani 1 1 d . . .
H32 H 0.5753 0.5448 0.3561 0.034 Uiso 1 1 calc R . .
C33 C 0.6047(2) 0.4294(2) 0.38425(18) 0.0473(8) Uani 1 1 d . . .
H33A H 0.6511 0.4012 0.4183 0.071 Uiso 1 1 calc R . .
H33B H 0.6098 0.4101 0.3428 0.071 Uiso 1 1 calc R . .
H33C H 0.5392 0.4200 0.3881 0.071 Uiso 1 1 calc R . .
C34 C 0.6195(2) 0.5490(2) 0.45425(14) 0.0391(7) Uani 1 1 d . . .
H34A H 0.5541 0.5406 0.4585 0.059 Uiso 1 1 calc R . .
H34B H 0.6344 0.6056 0.4572 0.059 Uiso 1 1 calc R . .
H34C H 0.6658 0.5208 0.4884 0.059 Uiso 1 1 calc R . .
C35 C 0.82913(19) 0.56878(16) 0.23364(13) 0.0277(6) Uani 1 1 d . . .
H35 H 0.7629 0.5676 0.2038 0.033 Uiso 1 1 calc R . .
C36 C 0.8863(2) 0.5008(2) 0.21492(14) 0.0380(7) Uani 1 1 d . . .
H36A H 0.9522 0.5008 0.2429 0.057 Uiso 1 1 calc R . .
H36B H 0.8885 0.5076 0.1706 0.057 Uiso 1 1 calc R . .
H36C H 0.8550 0.4505 0.2193 0.057 Uiso 1 1 calc R . .
C37 C 0.8737(2) 0.64850(19) 0.22510(15) 0.0416(7) Uani 1 1 d . . .
H37A H 0.8342 0.6911 0.2354 0.062 Uiso 1 1 calc R . .
H37B H 0.8766 0.6541 0.1809 0.062 Uiso 1 1 calc R . .
H37C H 0.9391 0.6516 0.2535 0.062 Uiso 1 1 calc R . .
C38 C 0.17571(17) 0.60135(16) 0.13926(12) 0.0229(5) Uani 1 1 d . . .
C39 C 0.10980(18) 0.66513(16) 0.12505(12) 0.0249(6) Uani 1 1 d . . .
C40 C 0.01451(19) 0.65022(18) 0.09046(13) 0.0298(6) Uani 1 1 d . . .
H40 H -0.0295 0.6931 0.0797 0.036 Uiso 1 1 calc R . .
C41 C -0.01675(19) 0.57510(18) 0.07177(13) 0.0314(6) Uani 1 1 d . . .
H41 H -0.0815 0.5664 0.0478 0.038 Uiso 1 1 calc R . .
C42 C 0.04628(19) 0.51223(18) 0.08788(13) 0.0315(6) Uani 1 1 d . . .
H42 H 0.0238 0.4602 0.0759 0.038 Uiso 1 1 calc R . .
C43 C 0.14232(18) 0.52372(16) 0.12138(12) 0.0255(6) Uani 1 1 d . . .
C44 C 0.13953(19) 0.74815(16) 0.14748(13) 0.0289(6) Uani 1 1 d . . .
H44 H 0.2085 0.7459 0.1729 0.035 Uiso 1 1 calc R . .
C45 C 0.0809(2) 0.77874(19) 0.19156(15) 0.0384(7) Uani 1 1 d . . .
H45A H 0.0127 0.7821 0.1680 0.058 Uiso 1 1 calc R . .
H45B H 0.1042 0.8313 0.2073 0.058 Uiso 1 1 calc R . .
H45C H 0.0881 0.7425 0.2276 0.058 Uiso 1 1 calc R . .
C46 C 0.1338(2) 0.80527(18) 0.09214(15) 0.0370(7) Uani 1 1 d . . .
H46A H 0.1759 0.7866 0.0665 0.055 Uiso 1 1 calc R . .
H46B H 0.1545 0.8580 0.1089 0.055 Uiso 1 1 calc R . .
H46C H 0.0671 0.8078 0.0656 0.055 Uiso 1 1 calc R . .
C47 C 0.20740(19) 0.45204(16) 0.13979(13) 0.0282(6) Uani 1 1 d . . .
H47 H 0.2753 0.4718 0.1537 0.034 Uiso 1 1 calc R . .
C48 C 0.1864(2) 0.40977(18) 0.19675(14) 0.0371(7) Uani 1 1 d . . .
H48A H 0.1991 0.4458 0.2333 0.056 Uiso 1 1 calc R . .
H48B H 0.2279 0.3631 0.2076 0.056 Uiso 1 1 calc R . .
H48C H 0.1186 0.3933 0.1858 0.056 Uiso 1 1 calc R . .
C49 C 0.2015(2) 0.39393(16) 0.08494(13) 0.0302(6) Uani 1 1 d . . .
H49A H 0.1351 0.3749 0.0691 0.045 Uiso 1 1 calc R . .
H49B H 0.2445 0.3491 0.1002 0.045 Uiso 1 1 calc R . .
H49C H 0.2210 0.4207 0.0505 0.045 Uiso 1 1 calc R . .
C50 C 0.6336(2) 0.3556(2) 0.16473(16) 0.0425(8) Uani 1 1 d . . .
H50A H 0.6701 0.3168 0.1960 0.051 Uiso 1 1 calc R . .
H50B H 0.6764 0.4007 0.1623 0.051 Uiso 1 1 calc R . .
C51 C 0.5954(3) 0.3182(3) 0.10074(19) 0.0641(11) Uani 1 1 d . . .
H51A H 0.5864 0.3581 0.0664 0.077 Uiso 1 1 calc R . .
H51B H 0.6397 0.2766 0.0935 0.077 Uiso 1 1 calc R . .
C52 C 0.5023(3) 0.2840(2) 0.10300(18) 0.0547(9) Uani 1 1 d . . .
H52A H 0.5103 0.2280 0.1167 0.066 Uiso 1 1 calc R . .
H52B H 0.4553 0.2868 0.0606 0.066 Uiso 1 1 calc R . .
C53 C 0.4693(2) 0.33274(19) 0.15028(16) 0.0425(8) Uani 1 1 d . . .
H53A H 0.4133 0.3656 0.1285 0.051 Uiso 1 1 calc R . .
H53B H 0.4498 0.2982 0.1814 0.051 Uiso 1 1 calc R . .
C54 C 0.3304(3) 0.5578(2) 0.38760(14) 0.0505(9) Uani 1 1 d . . .
H54A H 0.3991 0.5738 0.3988 0.061 Uiso 1 1 calc R . .
H54B H 0.3260 0.5036 0.4037 0.061 Uiso 1 1 calc R . .
C55 C 0.2720(3) 0.6149(2) 0.41616(16) 0.0584(10) Uani 1 1 d . . .
H55A H 0.2366 0.5865 0.4426 0.070 Uiso 1 1 calc R . .
H55B H 0.3143 0.6551 0.4428 0.070 Uiso 1 1 calc R . .
C56 C 0.2027(3) 0.6530(2) 0.35905(17) 0.0596(10) Uani 1 1 d . . .
H56A H 0.1391 0.6625 0.3672 0.071 Uiso 1 1 calc R . .
H56B H 0.2285 0.7038 0.3481 0.071 Uiso 1 1 calc R . .
C57 C 0.1952(2) 0.5941(2) 0.30780(16) 0.0435(8) Uani 1 1 d . . .
H57A H 0.1472 0.5529 0.3097 0.052 Uiso 1 1 calc R . .
H57B H 0.1762 0.6198 0.2654 0.052 Uiso 1 1 calc R . .


_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
P1 N1 1.615(2) . ?
P1 C1 1.683(2) . ?
P1 C8 1.837(2) . ?
P1 C2 1.837(3) . ?
O1 C53 1.435(3) . ?
O1 C50 1.440(4) . ?
O1 Li1 1.888(5) . ?
N1 C26 1.420(3) . ?
N1 Li1 1.942(5) . ?
C1 P2 1.689(2) . ?
C1 Li1 2.112(5) . ?
C1 Li2 2.144(5) . ?
P2 N2 1.620(2) . ?
P2 C14 1.828(3) . ?
P2 C20 1.834(2) . ?
O2 C57 1.434(4) . ?
O2 C54 1.440(4) . ?
O2 Li2 1.904(5) . ?
N2 C38 1.412(3) . ?
N2 Li2 1.943(5) . ?
C2 C3 1.390(4) . ?
C2 C7 1.401(4) . ?
C3 C4 1.389(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.380(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.381(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.388(4) . ?
C8 C9 1.401(3) . ?
C9 C10 1.388(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.376(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.391(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.399(4) . ?
C14 C19 1.403(4) . ?
C15 C16 1.382(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.381(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C25 1.384(4) . ?
C20 C21 1.404(3) . ?
C21 C22 1.385(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.378(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.395(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C31 1.408(4) . ?
C26 C27 1.417(4) . ?
C27 C28 1.392(4) . ?
C27 C32 1.521(4) . ?
C28 C29 1.381(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.377(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.399(4) . ?
C30 H30 0.9500 . ?
C31 C35 1.514(4) . ?
C32 C33 1.524(4) . ?
C32 C34 1.530(4) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C37 1.526(4) . ?
C35 C36 1.531(4) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.415(4) . ?
C38 C43 1.417(4) . ?
C39 C40 1.400(4) . ?
C39 C44 1.511(4) . ?
C40 C41 1.373(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.381(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.394(4) . ?
C42 H42 0.9500 . ?
C43 C47 1.519(4) . ?
C44 C45 1.527(4) . ?
C44 C46 1.530(4) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.530(4) . ?
C47 C49 1.532(4) . ?
C47 H47 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.497(5) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.470(5) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.492(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.518(5) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.516(5) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.478(5) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?

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 P1 C1 105.66(11) . . ?
N1 P1 C8 109.46(11) . . ?
C1 P1 C8 114.29(12) . . ?
N1 P1 C2 111.33(11) . . ?
C1 P1 C2 113.71(11) . . ?
C8 P1 C2 102.47(11) . . ?
C53 O1 C50 108.4(2) . . ?
C53 O1 Li1 126.4(2) . . ?
C50 O1 Li1 122.9(2) . . ?
C26 N1 P1 128.62(17) . . ?
C26 N1 Li1 136.9(2) . . ?
P1 N1 Li1 90.33(16) . . ?
P1 C1 P2 130.29(15) . . ?
P1 C1 Li1 82.91(16) . . ?
P2 C1 Li1 136.88(18) . . ?
P1 C1 Li2 124.50(18) . . ?
P2 C1 Li2 82.01(15) . . ?
Li1 C1 Li2 101.9(2) . . ?
O1 Li1 N1 130.7(3) . . ?
O1 Li1 C1 141.7(3) . . ?
N1 Li1 C1 80.72(19) . . ?
N2 P2 C1 106.70(11) . . ?
N2 P2 C14 112.15(11) . . ?
C1 P2 C14 114.49(11) . . ?
N2 P2 C20 107.57(11) . . ?
C1 P2 C20 114.38(12) . . ?
C14 P2 C20 101.46(11) . . ?
C57 O2 C54 107.7(2) . . ?
C57 O2 Li2 117.3(2) . . ?
C54 O2 Li2 131.1(2) . . ?
C38 N2 P2 127.78(17) . . ?
C38 N2 Li2 132.0(2) . . ?
P2 N2 Li2 90.42(16) . . ?
C3 C2 C7 118.0(2) . . ?
C3 C2 P1 125.39(19) . . ?
C7 C2 P1 116.59(19) . . ?
O2 Li2 N2 113.4(2) . . ?
O2 Li2 C1 157.1(3) . . ?
N2 Li2 C1 80.87(18) . . ?
C4 C3 C2 121.3(3) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 119.5(3) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C6 C5 C4 120.0(3) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 120.1(3) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C6 C7 C2 121.0(3) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
C13 C8 C9 117.8(2) . . ?
C13 C8 P1 120.51(18) . . ?
C9 C8 P1 121.52(19) . . ?
C10 C9 C8 120.6(2) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C9 120.6(2) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 119.8(2) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C13 119.5(2) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C8 C13 C12 121.6(2) . . ?
C8 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C15 C14 C19 117.4(2) . . ?
C15 C14 P2 119.52(19) . . ?
C19 C14 P2 123.07(19) . . ?
C16 C15 C14 121.3(3) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C17 C16 C15 120.6(3) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 119.1(3) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C19 C18 C17 120.8(3) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C14 120.9(3) . . ?
C18 C19 H19 119.6 . . ?
C14 C19 H19 119.6 . . ?
C25 C20 C21 118.2(2) . . ?
C25 C20 P2 122.06(18) . . ?
C21 C20 P2 119.75(19) . . ?
C22 C21 C20 120.9(2) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C23 C22 C21 120.1(2) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 119.9(2) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C23 C24 C25 119.9(2) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C20 C25 C24 120.9(2) . . ?
C20 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C31 C26 C27 119.3(2) . . ?
C31 C26 N1 120.8(2) . . ?
C27 C26 N1 119.7(2) . . ?
C28 C27 C26 119.3(2) . . ?
C28 C27 C32 119.8(2) . . ?
C26 C27 C32 120.8(2) . . ?
C29 C28 C27 121.2(2) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C30 C29 C28 119.6(2) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C29 C30 C31 121.4(2) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 H30 119.3 . . ?
C30 C31 C26 119.1(2) . . ?
C30 C31 C35 118.7(2) . . ?
C26 C31 C35 122.2(2) . . ?
C27 C32 C33 109.9(2) . . ?
C27 C32 C34 113.9(2) . . ?
C33 C32 C34 110.5(2) . . ?
C27 C32 H32 107.4 . . ?
C33 C32 H32 107.4 . . ?
C34 C32 H32 107.4 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 C37 112.1(2) . . ?
C31 C35 C36 111.5(2) . . ?
C37 C35 C36 111.0(2) . . ?
C31 C35 H35 107.3 . . ?
C37 C35 H35 107.3 . . ?
C36 C35 H35 107.3 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N2 C38 C39 120.7(2) . . ?
N2 C38 C43 119.9(2) . . ?
C39 C38 C43 119.2(2) . . ?
C40 C39 C38 118.9(2) . . ?
C40 C39 C44 119.6(2) . . ?
C38 C39 C44 121.5(2) . . ?
C41 C40 C39 121.5(3) . . ?
C41 C40 H40 119.2 . . ?
C39 C40 H40 119.2 . . ?
C40 C41 C42 119.8(3) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 H41 120.1 . . ?
C41 C42 C43 121.2(3) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 H42 119.4 . . ?
C42 C43 C38 119.3(2) . . ?
C42 C43 C47 118.8(2) . . ?
C38 C43 C47 121.8(2) . . ?
C39 C44 C45 111.2(2) . . ?
C39 C44 C46 112.4(2) . . ?
C45 C44 C46 111.0(2) . . ?
C39 C44 H44 107.3 . . ?
C45 C44 H44 107.3 . . ?
C46 C44 H44 107.3 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 C48 110.3(2) . . ?
C43 C47 C49 113.8(2) . . ?
C48 C47 C49 110.5(2) . . ?
C43 C47 H47 107.3 . . ?
C48 C47 H47 107.3 . . ?
C49 C47 H47 107.3 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O1 C50 C51 104.3(2) . . ?
O1 C50 H50A 110.9 . . ?
C51 C50 H50A 110.9 . . ?
O1 C50 H50B 110.9 . . ?
C51 C50 H50B 110.9 . . ?
H50A C50 H50B 108.9 . . ?
C52 C51 C50 104.3(3) . . ?
C52 C51 H51A 110.9 . . ?
C50 C51 H51A 110.9 . . ?
C52 C51 H51B 110.9 . . ?
C50 C51 H51B 110.9 . . ?
H51A C51 H51B 108.9 . . ?
C51 C52 C53 105.4(3) . . ?
C51 C52 H52A 110.7 . . ?
C53 C52 H52A 110.7 . . ?
C51 C52 H52B 110.7 . . ?
C53 C52 H52B 110.7 . . ?
H52A C52 H52B 108.8 . . ?
O1 C53 C52 107.1(3) . . ?
O1 C53 H53A 110.3 . . ?
C52 C53 H53A 110.3 . . ?
O1 C53 H53B 110.3 . . ?
C52 C53 H53B 110.3 . . ?
H53A C53 H53B 108.6 . . ?
O2 C54 C55 106.5(3) . . ?
O2 C54 H54A 110.4 . . ?
C55 C54 H54A 110.4 . . ?
O2 C54 H54B 110.4 . . ?
C55 C54 H54B 110.4 . . ?
H54A C54 H54B 108.6 . . ?
C56 C55 C54 104.4(3) . . ?
C56 C55 H55A 110.9 . . ?
C54 C55 H55A 110.9 . . ?
C56 C55 H55B 110.9 . . ?
C54 C55 H55B 110.9 . . ?
H55A C55 H55B 108.9 . . ?
C57 C56 C55 103.5(3) . . ?
C57 C56 H56A 111.1 . . ?
C55 C56 H56A 111.1 . . ?
C57 C56 H56B 111.1 . . ?
C55 C56 H56B 111.1 . . ?
H56A C56 H56B 109.0 . . ?
O2 C57 C56 104.8(3) . . ?
O2 C57 H57A 110.8 . . ?
C56 C57 H57A 110.8 . . ?
O2 C57 H57B 110.8 . . ?
C56 C57 H57B 110.8 . . ?
H57A C57 H57B 108.9 . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.065
_database_code_depnum_ccdc_archive 'CCDC 997645'
#######################################################################
#
#                 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_compound7

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C61.25 H82.50 Li2 N5 P2'
_chemical_formula_weight         964.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

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

_cell_length_a                   12.276(3)
_cell_length_b                   15.641(3)
_cell_length_c                   19.225(4)
_cell_angle_alpha                70.31(3)
_cell_angle_beta                 75.60(3)
_cell_angle_gamma                82.25(3)
_cell_volume                     3361.0(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    28324
_cell_measurement_theta_min      1.72
_cell_measurement_theta_max      31.38

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.953
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1042
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9921
_exptl_absorpt_correction_T_max  0.9970
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71090
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'Australian Synchrotron'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_measurement_device_type  'ADSC quantum 210r'
_diffrn_measurement_method       'f\ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            68465
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_sigmaI/netI    0.0561
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.72
_diffrn_reflns_theta_max         31.38
_reflns_number_total             18781
_reflns_number_gt                12283
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0902P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.075(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         18781
_refine_ls_number_parameters     618
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_ref         0.1482
_refine_ls_wR_factor_gt          0.1371
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_restrained_S_all      0.971
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.16965(3) 0.37176(2) 0.24619(2) 0.03141(10) Uani 1 1 d . . .
N1 N 0.24182(10) 0.42070(8) 0.16153(7) 0.0341(3) Uani 1 1 d . . .
C1 C 0.26494(11) 0.32641(9) 0.30132(8) 0.0326(3) Uani 1 1 d . . .
Li1 Li 0.3723(2) 0.40450(19) 0.20448(15) 0.0413(6) Uani 1 1 d . . .
P2 P 0.25219(3) 0.31944(2) 0.39250(2) 0.03022(9) Uani 1 1 d . . .
N2 N 0.32967(10) 0.23082(8) 0.42944(6) 0.0315(3) Uani 1 1 d . . .
C2 C 0.06411(12) 0.45191(10) 0.28096(8) 0.0350(3) Uani 1 1 d . . .
Li2 Li 0.3705(2) 0.19825(17) 0.33382(15) 0.0397(6) Uani 1 1 d . . .
N3 N 0.53721(11) 0.42358(10) 0.16514(7) 0.0427(3) Uani 1 1 d . . .
C3 C 0.10199(13) 0.53028(10) 0.28373(9) 0.0387(3) Uani 1 1 d . . .
H3 H 0.1801 0.5407 0.2666 0.046 Uiso 1 1 calc R . .
N4 N 0.51928(11) 0.17562(10) 0.23580(7) 0.0436(3) Uani 1 1 d . . .
C4 C 0.02996(14) 0.59355(11) 0.31063(9) 0.0439(4) Uani 1 1 d . . .
H4 H 0.0585 0.6462 0.3122 0.053 Uiso 1 1 calc R . .
N5 N 0.36240(12) 0.05459(9) 0.35987(8) 0.0438(3) Uani 1 1 d . . .
C5 C -0.08438(15) 0.57961(12) 0.33525(10) 0.0496(4) Uani 1 1 d . . .
H5 H -0.1349 0.6234 0.3526 0.060 Uiso 1 1 calc R . .
C6 C -0.12387(14) 0.50221(12) 0.33435(10) 0.0493(4) Uani 1 1 d . . .
H6 H -0.2020 0.4922 0.3520 0.059 Uiso 1 1 calc R . .
C7 C -0.05122(13) 0.43806(11) 0.30791(9) 0.0403(4) Uani 1 1 d . . .
H7 H -0.0800 0.3845 0.3081 0.048 Uiso 1 1 calc R . .
C8 C 0.08005(12) 0.29034(10) 0.24076(8) 0.0347(3) Uani 1 1 d . . .
C9 C 0.09609(12) 0.19757(10) 0.27810(8) 0.0371(3) Uani 1 1 d . . .
H9 H 0.1544 0.1770 0.3054 0.044 Uiso 1 1 calc R . .
C10 C 0.02766(13) 0.13495(11) 0.27585(9) 0.0433(4) Uani 1 1 d . . .
H10 H 0.0392 0.0721 0.3017 0.052 Uiso 1 1 calc R . .
C11 C -0.05788(13) 0.16460(12) 0.23567(10) 0.0446(4) Uani 1 1 d . . .
H11 H -0.1057 0.1222 0.2348 0.053 Uiso 1 1 calc R . .
C12 C -0.07276(13) 0.25629(12) 0.19700(9) 0.0436(4) Uani 1 1 d . . .
H12 H -0.1302 0.2766 0.1689 0.052 Uiso 1 1 calc R . .
C13 C -0.00404(12) 0.31856(10) 0.19915(9) 0.0385(3) Uani 1 1 d . . .
H13 H -0.0144 0.3812 0.1720 0.046 Uiso 1 1 calc R . .
C14 C 0.30097(11) 0.41627(9) 0.40782(8) 0.0329(3) Uani 1 1 d . . .
C15 C 0.35117(12) 0.48825(10) 0.34651(9) 0.0376(3) Uani 1 1 d . . .
H15 H 0.3533 0.4898 0.2964 0.045 Uiso 1 1 calc R . .
C16 C 0.39770(14) 0.55726(10) 0.35779(10) 0.0439(4) Uani 1 1 d . . .
H16 H 0.4306 0.6057 0.3155 0.053 Uiso 1 1 calc R . .
C17 C 0.39657(13) 0.55602(11) 0.43003(10) 0.0444(4) Uani 1 1 d . . .
H17 H 0.4290 0.6032 0.4375 0.053 Uiso 1 1 calc R . .
C18 C 0.34769(13) 0.48517(11) 0.49211(10) 0.0407(3) Uani 1 1 d . . .
H18 H 0.3468 0.4838 0.5420 0.049 Uiso 1 1 calc R . .
C19 C 0.30027(12) 0.41638(10) 0.48062(9) 0.0363(3) Uani 1 1 d . . .
H19 H 0.2667 0.3685 0.5232 0.044 Uiso 1 1 calc R . .
C20 C 0.10399(12) 0.31455(10) 0.44461(8) 0.0337(3) Uani 1 1 d . . .
C21 C 0.04455(12) 0.37972(10) 0.47645(8) 0.0370(3) Uani 1 1 d . . .
H21 H 0.0818 0.4306 0.4737 0.044 Uiso 1 1 calc R . .
C22 C -0.06898(13) 0.37101(11) 0.51234(9) 0.0419(4) Uani 1 1 d . . .
H22 H -0.1083 0.4159 0.5339 0.050 Uiso 1 1 calc R . .
C23 C -0.12464(13) 0.29759(12) 0.51678(9) 0.0440(4) Uani 1 1 d . . .
H23 H -0.2018 0.2917 0.5417 0.053 Uiso 1 1 calc R . .
C24 C -0.06737(13) 0.23254(11) 0.48473(9) 0.0416(4) Uani 1 1 d . . .
H24 H -0.1053 0.1822 0.4872 0.050 Uiso 1 1 calc R . .
C25 C 0.04539(12) 0.24118(10) 0.44905(8) 0.0363(3) Uani 1 1 d . . .
H25 H 0.0839 0.1964 0.4271 0.044 Uiso 1 1 calc R . .
C26 C 0.20648(11) 0.44378(10) 0.09210(8) 0.0354(3) Uani 1 1 d . . .
C27 C 0.16505(12) 0.53410(10) 0.05763(8) 0.0398(4) Uani 1 1 d . . .
C28 C 0.13117(13) 0.55498(12) -0.01088(9) 0.0459(4) Uani 1 1 d . . .
H28 H 0.1016 0.6148 -0.0328 0.055 Uiso 1 1 calc R . .
C29 C 0.13928(13) 0.49190(13) -0.04726(9) 0.0470(4) Uani 1 1 d . . .
H29 H 0.1143 0.5074 -0.0932 0.056 Uiso 1 1 calc R . .
C30 C 0.18431(13) 0.40548(12) -0.01617(9) 0.0432(4) Uani 1 1 d . . .
H30 H 0.1921 0.3621 -0.0421 0.052 Uiso 1 1 calc R . .
C31 C 0.21864(12) 0.38022(10) 0.05246(8) 0.0376(3) Uani 1 1 d . . .
C32 C 0.16029(14) 0.60874(11) 0.09198(9) 0.0451(4) Uani 1 1 d . . .
H32 H 0.1855 0.5810 0.1408 0.054 Uiso 1 1 calc R . .
C33 C 0.2418(2) 0.68278(14) 0.04040(13) 0.0711(6) Uani 1 1 d . . .
H33A H 0.3185 0.6553 0.0318 0.107 Uiso 1 1 calc R . .
H33B H 0.2394 0.7291 0.0648 0.107 Uiso 1 1 calc R . .
H33C H 0.2193 0.7111 -0.0082 0.107 Uiso 1 1 calc R . .
C34 C 0.04133(17) 0.65192(14) 0.10956(12) 0.0606(5) Uani 1 1 d . . .
H34A H 0.0155 0.6817 0.0623 0.091 Uiso 1 1 calc R . .
H34B H 0.0422 0.6970 0.1345 0.091 Uiso 1 1 calc R . .
H34C H -0.0099 0.6046 0.1431 0.091 Uiso 1 1 calc R . .
C35 C 0.27549(13) 0.28617(11) 0.07911(9) 0.0409(4) Uani 1 1 d . . .
H35 H 0.2869 0.2758 0.1311 0.049 Uiso 1 1 calc R . .
C36 C 0.39174(14) 0.28097(12) 0.02666(10) 0.0472(4) Uani 1 1 d . . .
H36A H 0.3823 0.2895 -0.0244 0.071 Uiso 1 1 calc R . .
H36B H 0.4297 0.2213 0.0460 0.071 Uiso 1 1 calc R . .
H36C H 0.4373 0.3288 0.0250 0.071 Uiso 1 1 calc R . .
C37 C 0.20679(16) 0.20928(12) 0.08254(11) 0.0517(4) Uani 1 1 d . . .
H37A H 0.1315 0.2131 0.1144 0.078 Uiso 1 1 calc R . .
H37B H 0.2449 0.1504 0.1041 0.078 Uiso 1 1 calc R . .
H37C H 0.2001 0.2152 0.0313 0.078 Uiso 1 1 calc R . .
C38 C 0.37230(12) 0.21625(9) 0.49461(8) 0.0317(3) Uani 1 1 d . . .
C39 C 0.48304(12) 0.24043(9) 0.48768(8) 0.0330(3) Uani 1 1 d . . .
C40 C 0.52247(14) 0.22912(10) 0.55264(9) 0.0378(3) Uani 1 1 d . . .
H40 H 0.5964 0.2458 0.5474 0.045 Uiso 1 1 calc R . .
C41 C 0.45641(15) 0.19427(11) 0.62438(9) 0.0421(4) Uani 1 1 d . . .
H41 H 0.4826 0.1905 0.6679 0.051 Uiso 1 1 calc R . .
C42 C 0.35200(14) 0.16510(10) 0.63156(9) 0.0417(4) Uani 1 1 d . . .
H42 H 0.3078 0.1386 0.6808 0.050 Uiso 1 1 calc R . .
C43 C 0.30940(12) 0.17329(10) 0.56870(8) 0.0362(3) Uani 1 1 d . . .
C44 C 0.56251(12) 0.27670(10) 0.41108(8) 0.0357(3) Uani 1 1 d . . .
H44 H 0.5185 0.2892 0.3710 0.043 Uiso 1 1 calc R . .
C45 C 0.65716(15) 0.20480(12) 0.39917(11) 0.0495(4) Uani 1 1 d . . .
H45A H 0.7020 0.1918 0.4376 0.074 Uiso 1 1 calc R . .
H45B H 0.7056 0.2277 0.3487 0.074 Uiso 1 1 calc R . .
H45C H 0.6243 0.1489 0.4037 0.074 Uiso 1 1 calc R . .
C46 C 0.61438(14) 0.36462(11) 0.40080(9) 0.0418(4) Uani 1 1 d . . .
H46A H 0.5543 0.4106 0.4089 0.063 Uiso 1 1 calc R . .
H46B H 0.6603 0.3867 0.3494 0.063 Uiso 1 1 calc R . .
H46C H 0.6619 0.3531 0.4375 0.063 Uiso 1 1 calc R . .
C47 C 0.19779(13) 0.13316(11) 0.58075(9) 0.0425(4) Uani 1 1 d . . .
H47 H 0.1796 0.1471 0.5300 0.051 Uiso 1 1 calc R . .
C48 C 0.20669(15) 0.02969(12) 0.61607(12) 0.0573(5) Uani 1 1 d . . .
H48A H 0.2719 0.0044 0.5865 0.086 Uiso 1 1 calc R . .
H48B H 0.1380 0.0041 0.6162 0.086 Uiso 1 1 calc R . .
H48C H 0.2159 0.0143 0.6682 0.086 Uiso 1 1 calc R . .
C49 C 0.10039(15) 0.17387(15) 0.62989(10) 0.0597(5) Uani 1 1 d . . .
H49A H 0.1160 0.1607 0.6802 0.090 Uiso 1 1 calc R . .
H49B H 0.0301 0.1470 0.6348 0.090 Uiso 1 1 calc R . .
H49C H 0.0930 0.2399 0.6060 0.090 Uiso 1 1 calc R . .
C50 C 0.58652(15) 0.48479(14) 0.19107(10) 0.0523(4) Uani 1 1 d . . .
H50A H 0.5724 0.4633 0.2465 0.078 Uiso 1 1 calc R . .
H50B H 0.5522 0.5464 0.1739 0.078 Uiso 1 1 calc R . .
H50C H 0.6679 0.4855 0.1701 0.078 Uiso 1 1 calc R . .
C51 C 0.55193(15) 0.45964(13) 0.08224(9) 0.0496(4) Uani 1 1 d . . .
H51A H 0.6325 0.4628 0.0586 0.074 Uiso 1 1 calc R . .
H51B H 0.5150 0.5207 0.0681 0.074 Uiso 1 1 calc R . .
H51C H 0.5182 0.4195 0.0648 0.074 Uiso 1 1 calc R . .
C52 C 0.58981(14) 0.33122(12) 0.18923(10) 0.0484(4) Uani 1 1 d . . .
H52A H 0.5875 0.3125 0.2441 0.058 Uiso 1 1 calc R . .
H52B H 0.6698 0.3315 0.1622 0.058 Uiso 1 1 calc R . .
C53 C 0.53033(14) 0.26257(12) 0.17323(9) 0.0457(4) Uani 1 1 d . . .
H53A H 0.4545 0.2884 0.1654 0.055 Uiso 1 1 calc R . .
H53B H 0.5734 0.2511 0.1260 0.055 Uiso 1 1 calc R . .
C54 C 0.63263(16) 0.13097(15) 0.23831(11) 0.0611(5) Uani 1 1 d . . .
H54A H 0.6265 0.0716 0.2779 0.092 Uiso 1 1 calc R . .
H54B H 0.6788 0.1690 0.2495 0.092 Uiso 1 1 calc R . .
H54C H 0.6679 0.1226 0.1892 0.092 Uiso 1 1 calc R . .
C55 C 0.44759(16) 0.11750(12) 0.22239(10) 0.0499(4) Uani 1 1 d . . .
H55A H 0.4873 0.0992 0.1776 0.060 Uiso 1 1 calc R . .
H55B H 0.3776 0.1530 0.2108 0.060 Uiso 1 1 calc R . .
C56 C 0.41660(18) 0.03212(12) 0.28986(10) 0.0532(5) Uani 1 1 d . . .
H56A H 0.3646 -0.0022 0.2786 0.064 Uiso 1 1 calc R . .
H56B H 0.4855 -0.0073 0.2978 0.064 Uiso 1 1 calc R . .
C57 C 0.43605(15) 0.02827(11) 0.41452(10) 0.0447(4) Uani 1 1 d . . .
H57A H 0.3989 0.0471 0.4589 0.067 Uiso 1 1 calc R . .
H57B H 0.5074 0.0581 0.3907 0.067 Uiso 1 1 calc R . .
H57C H 0.4509 -0.0379 0.4303 0.067 Uiso 1 1 calc R . .
C58 C 0.25645(16) 0.01004(12) 0.39718(12) 0.0570(5) Uani 1 1 d . . .
H58A H 0.2718 -0.0559 0.4155 0.085 Uiso 1 1 calc R . .
H58B H 0.2075 0.0246 0.3610 0.085 Uiso 1 1 calc R . .
H58C H 0.2190 0.0316 0.4400 0.085 Uiso 1 1 calc R . .


_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.
 Severely disordered solvent of crystallization (partial n-hexane and
 toluene on the same position) have been removed using PLATON/SQUEEZE,
 removing 39 electrons per unit cell, see appended details. To account for
 the removed electron density, one quarter n-hexane (C6H14) and one quarter
 toluene have been added to the molecular formula, i.e. C3.25H5.5 in total,
 and has been included in density, F(000), etc. 
;

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
P1 N1 1.6266(14) . ?
P1 C1 1.6973(15) . ?
P1 C8 1.8351(17) . ?
P1 C2 1.8419(17) . ?
N1 C26 1.4216(19) . ?
N1 Li1 1.928(3) . ?
C1 P2 1.6877(16) . ?
C1 Li1 2.092(3) . ?
C1 Li2 2.224(3) . ?
Li1 N3 2.003(3) . ?
P2 N2 1.6270(13) . ?
P2 C14 1.8364(16) . ?
P2 C20 1.8436(15) . ?
N2 C38 1.4132(19) . ?
N2 Li2 1.998(3) . ?
C2 C3 1.390(2) . ?
C2 C7 1.401(2) . ?
Li2 N5 2.142(3) . ?
Li2 N4 2.361(3) . ?
N3 C50 1.470(2) . ?
N3 C52 1.471(2) . ?
N3 C51 1.473(2) . ?
C3 C4 1.382(2) . ?
C3 H3 0.9500 . ?
N4 C55 1.468(3) . ?
N4 C54 1.475(2) . ?
N4 C53 1.477(2) . ?
C4 C5 1.387(2) . ?
C4 H4 0.9500 . ?
N5 C58 1.461(2) . ?
N5 C57 1.474(2) . ?
N5 C56 1.479(2) . ?
C5 C6 1.370(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.392(2) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.396(2) . ?
C8 C9 1.397(2) . ?
C9 C10 1.391(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.395(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.389(2) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.398(2) . ?
C14 C15 1.403(2) . ?
C15 C16 1.387(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.379(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.394(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.392(2) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.394(2) . ?
C20 C25 1.403(2) . ?
C21 C22 1.395(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.382(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(2) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C31 1.416(2) . ?
C26 C27 1.427(2) . ?
C27 C28 1.400(2) . ?
C27 C32 1.511(3) . ?
C28 C29 1.370(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.381(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.398(2) . ?
C30 H30 0.9500 . ?
C31 C35 1.519(2) . ?
C32 C34 1.532(2) . ?
C32 C33 1.540(3) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C37 1.534(2) . ?
C35 C36 1.539(2) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.423(2) . ?
C38 C43 1.423(2) . ?
C39 C40 1.398(2) . ?
C39 C44 1.521(2) . ?
C40 C41 1.383(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.377(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.394(2) . ?
C42 H42 0.9500 . ?
C43 C47 1.517(2) . ?
C44 C46 1.525(2) . ?
C44 C45 1.535(2) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.530(2) . ?
C47 C49 1.538(3) . ?
C47 H47 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.525(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.528(2) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?

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 P1 C1 106.27(7) . . ?
N1 P1 C8 108.59(7) . . ?
C1 P1 C8 115.48(7) . . ?
N1 P1 C2 111.61(7) . . ?
C1 P1 C2 113.24(8) . . ?
C8 P1 C2 101.69(7) . . ?
C26 N1 P1 127.32(10) . . ?
C26 N1 Li1 143.44(12) . . ?
P1 N1 Li1 88.20(10) . . ?
P2 C1 P1 127.93(9) . . ?
P2 C1 Li1 128.78(12) . . ?
P1 C1 Li1 81.17(9) . . ?
P2 C1 Li2 82.83(9) . . ?
P1 C1 Li2 138.29(12) . . ?
Li1 C1 Li2 101.50(12) . . ?
N1 Li1 N3 136.48(15) . . ?
N1 Li1 C1 82.74(11) . . ?
N3 Li1 C1 138.62(14) . . ?
N2 P2 C1 107.04(7) . . ?
N2 P2 C14 106.29(7) . . ?
C1 P2 C14 115.83(7) . . ?
N2 P2 C20 112.61(7) . . ?
C1 P2 C20 111.95(7) . . ?
C14 P2 C20 103.12(7) . . ?
C38 N2 P2 125.20(10) . . ?
C38 N2 Li2 139.05(12) . . ?
P2 N2 Li2 91.91(9) . . ?
C3 C2 C7 117.30(14) . . ?
C3 C2 P1 117.77(11) . . ?
C7 C2 P1 124.87(13) . . ?
N2 Li2 N5 109.70(13) . . ?
N2 Li2 C1 78.09(11) . . ?
N5 Li2 C1 140.16(15) . . ?
N2 Li2 N4 145.38(15) . . ?
N5 Li2 N4 81.33(11) . . ?
C1 Li2 N4 114.98(12) . . ?
C50 N3 C52 109.99(14) . . ?
C50 N3 C51 109.22(14) . . ?
C52 N3 C51 111.49(15) . . ?
C50 N3 Li1 117.61(14) . . ?
C52 N3 Li1 103.42(13) . . ?
C51 N3 Li1 104.94(13) . . ?
C4 C3 C2 122.24(15) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C55 N4 C54 110.10(15) . . ?
C55 N4 C53 109.36(13) . . ?
C54 N4 C53 108.36(14) . . ?
C55 N4 Li2 88.70(12) . . ?
C54 N4 Li2 130.62(13) . . ?
C53 N4 Li2 107.21(12) . . ?
C3 C4 C5 119.50(17) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C58 N5 C57 108.22(14) . . ?
C58 N5 C56 111.77(16) . . ?
C57 N5 C56 111.94(14) . . ?
C58 N5 Li2 121.12(14) . . ?
C57 N5 Li2 95.71(13) . . ?
C56 N5 Li2 107.04(13) . . ?
C6 C5 C4 119.53(16) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C7 120.98(16) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C6 C7 C2 120.42(16) . . ?
C6 C7 H7 119.8 . . ?
C2 C7 H7 119.8 . . ?
C13 C8 C9 118.47(15) . . ?
C13 C8 P1 121.58(11) . . ?
C9 C8 P1 119.94(12) . . ?
C10 C9 C8 120.81(14) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 119.94(15) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 119.65(16) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 120.24(15) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C8 120.85(14) . . ?
C12 C13 H13 119.6 . . ?
C8 C13 H13 119.6 . . ?
C19 C14 C15 117.54(14) . . ?
C19 C14 P2 121.22(11) . . ?
C15 C14 P2 120.91(12) . . ?
C16 C15 C14 121.17(16) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C17 C16 C15 120.44(15) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 119.71(16) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C19 C18 C17 119.71(16) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C14 121.42(14) . . ?
C18 C19 H19 119.3 . . ?
C14 C19 H19 119.3 . . ?
C21 C20 C25 117.77(13) . . ?
C21 C20 P2 125.42(12) . . ?
C25 C20 P2 116.74(12) . . ?
C20 C21 C22 120.71(15) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C23 C22 C21 120.50(16) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 119.69(14) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C25 C24 C23 119.84(16) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C20 121.49(16) . . ?
C24 C25 H25 119.3 . . ?
C20 C25 H25 119.3 . . ?
C31 C26 N1 121.31(13) . . ?
C31 C26 C27 117.96(14) . . ?
N1 C26 C27 120.57(15) . . ?
C28 C27 C26 119.35(17) . . ?
C28 C27 C32 119.03(14) . . ?
C26 C27 C32 121.59(14) . . ?
C29 C28 C27 122.06(15) . . ?
C29 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
C28 C29 C30 119.00(16) . . ?
C28 C29 H29 120.5 . . ?
C30 C29 H29 120.5 . . ?
C29 C30 C31 121.62(18) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 H30 119.2 . . ?
C30 C31 C26 119.86(14) . . ?
C30 C31 C35 117.81(16) . . ?
C26 C31 C35 122.19(14) . . ?
C27 C32 C34 112.88(16) . . ?
C27 C32 C33 110.99(16) . . ?
C34 C32 C33 109.85(16) . . ?
C27 C32 H32 107.6 . . ?
C34 C32 H32 107.6 . . ?
C33 C32 H32 107.6 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 C37 113.58(14) . . ?
C31 C35 C36 110.04(13) . . ?
C37 C35 C36 108.59(15) . . ?
C31 C35 H35 108.2 . . ?
C37 C35 H35 108.2 . . ?
C36 C35 H35 108.2 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N2 C38 C39 120.47(12) . . ?
N2 C38 C43 121.88(13) . . ?
C39 C38 C43 117.58(13) . . ?
C40 C39 C38 119.87(13) . . ?
C40 C39 C44 118.09(13) . . ?
C38 C39 C44 122.02(13) . . ?
C41 C40 C39 121.58(15) . . ?
C41 C40 H40 119.2 . . ?
C39 C40 H40 119.2 . . ?
C42 C41 C40 118.79(15) . . ?
C42 C41 H41 120.6 . . ?
C40 C41 H41 120.6 . . ?
C41 C42 C43 121.89(14) . . ?
C41 C42 H42 119.1 . . ?
C43 C42 H42 119.1 . . ?
C42 C43 C38 119.88(14) . . ?
C42 C43 C47 118.97(13) . . ?
C38 C43 C47 121.12(14) . . ?
C39 C44 C46 113.39(13) . . ?
C39 C44 C45 110.22(12) . . ?
C46 C44 C45 109.13(13) . . ?
C39 C44 H44 108.0 . . ?
C46 C44 H44 108.0 . . ?
C45 C44 H44 108.0 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 C48 110.64(13) . . ?
C43 C47 C49 112.69(16) . . ?
C48 C47 C49 109.74(14) . . ?
C43 C47 H47 107.9 . . ?
C48 C47 H47 107.9 . . ?
C49 C47 H47 107.9 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N3 C50 H50A 109.5 . . ?
N3 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
N3 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N3 C51 H51A 109.5 . . ?
N3 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
N3 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N3 C52 C53 111.83(13) . . ?
N3 C52 H52A 109.3 . . ?
C53 C52 H52A 109.3 . . ?
N3 C52 H52B 109.3 . . ?
C53 C52 H52B 109.3 . . ?
H52A C52 H52B 107.9 . . ?
N4 C53 C52 111.90(14) . . ?
N4 C53 H53A 109.2 . . ?
C52 C53 H53A 109.2 . . ?
N4 C53 H53B 109.2 . . ?
C52 C53 H53B 109.2 . . ?
H53A C53 H53B 107.9 . . ?
N4 C54 H54A 109.5 . . ?
N4 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
N4 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N4 C55 C56 113.07(15) . . ?
N4 C55 H55A 109.0 . . ?
C56 C55 H55A 109.0 . . ?
N4 C55 H55B 109.0 . . ?
C56 C55 H55B 109.0 . . ?
H55A C55 H55B 107.8 . . ?
N5 C56 C55 111.75(14) . . ?
N5 C56 H56A 109.3 . . ?
C55 C56 H56A 109.3 . . ?
N5 C56 H56B 109.3 . . ?
C55 C56 H56B 109.3 . . ?
H56A C56 H56B 107.9 . . ?
N5 C57 H57A 109.5 . . ?
N5 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
N5 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N5 C58 H58A 109.5 . . ?
N5 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
N5 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.850
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.056
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 -0.015 0.000 0.000 932.4 36.4
2 0.000 0.000 0.500 32.0 3.0
_platon_squeeze_details          
;
;
_database_code_depnum_ccdc_archive 'CCDC 997646'
#######################################################################
#
#                 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_compound8

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C116 H124 Li6 N4 P4'
_chemical_formula_weight         1739.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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

_cell_length_a                   27.540(6)
_cell_length_b                   14.953(3)
_cell_length_c                   25.150(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.97(3)
_cell_angle_gamma                90.00
_cell_volume                     9671(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    75064
_cell_measurement_theta_min      1.58
_cell_measurement_theta_max      28.63

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3704
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9871
_exptl_absorpt_correction_T_max  0.9987
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'Australian Synchrotron'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_measurement_device_type  'ADSC quantum 210r'
_diffrn_measurement_method       'f\ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            62329
_diffrn_reflns_av_R_equivalents  0.1710
_diffrn_reflns_av_sigmaI/netI    0.1282
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.58
_diffrn_reflns_theta_max         25.00
_reflns_number_total             16273
_reflns_number_gt                9400
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0973P)²+2.3359P] 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     SHELXL
_refine_ls_extinction_coef       0.0067(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         16273
_refine_ls_number_parameters     1188
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1396
_refine_ls_R_factor_gt           0.0719
_refine_ls_wR_factor_ref         0.1990
_refine_ls_wR_factor_gt          0.1645
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.014
_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
P1 P 0.16601(4) 0.93445(7) 0.28463(5) 0.0137(3) Uani 1 1 d . . .
N1 N 0.11986(14) 0.9254(2) 0.22164(14) 0.0145(8) Uani 1 1 d . . .
C1 C 0.22426(17) 0.9281(3) 0.27503(19) 0.0178(10) Uani 1 1 d . . .
Li1 Li 0.1145(3) 0.7961(5) 0.2037(3) 0.0236(17) Uani 1 1 d . . .
P2 P 0.27990(4) 0.98494(7) 0.30537(5) 0.0150(3) Uani 1 1 d . . .
N2 N 0.32681(14) 0.9190(2) 0.30398(15) 0.0161(8) Uani 1 1 d . . .
C2 C 0.16164(16) 0.8368(3) 0.32720(16) 0.0124(9) Uani 1 1 d . . .
Li2 Li 0.1731(3) 0.9293(5) 0.1839(3) 0.0222(17) Uani 1 1 d . . .
P3 P 0.19010(4) 0.69457(7) 0.14703(5) 0.0143(3) Uani 1 1 d . . .
N3 N 0.13263(14) 0.7118(2) 0.15204(15) 0.0166(8) Uani 1 1 d . . .
C3 C 0.15807(17) 0.7525(3) 0.29951(18) 0.0177(10) Uani 1 1 d . . .
Li3 Li 0.1651(3) 0.6658(5) 0.2338(3) 0.0166(15) Uani 1 1 d . . .
P4 P 0.28735(4) 0.62564(7) 0.24652(5) 0.0145(3) Uani 1 1 d . . .
N4 N 0.32737(14) 0.6829(2) 0.29790(14) 0.0145(8) Uani 1 1 d . . .
C4 C 0.15615(17) 0.6790(3) 0.33355(18) 0.0175(9) Uani 1 1 d . . .
H4 H 0.1552 0.6209 0.3180 0.021 Uiso 1 1 calc R . .
Li4 Li 0.2339(3) 0.7764(5) 0.2885(3) 0.0225(17) Uani 1 1 d . . .
C5 C 0.15549(17) 0.6855(3) 0.38865(18) 0.0197(10) Uani 1 1 d . . .
H5 H 0.1531 0.6332 0.4090 0.024 Uiso 1 1 calc R . .
Li5 Li 0.2605(3) 0.8544(5) 0.2179(3) 0.0240(18) Uani 1 1 d . . .
C6 C 0.15836(18) 0.7690(3) 0.41343(18) 0.0201(10) Uani 1 1 d . . .
H6 H 0.1578 0.7747 0.4508 0.024 Uiso 1 1 calc R . .
Li6 Li 0.3524(3) 0.8002(5) 0.3188(3) 0.0278(19) Uani 1 1 d . . .
C7 C 0.16209(16) 0.8440(3) 0.38295(18) 0.0178(10) Uani 1 1 d . . .
H7 H 0.1650 0.9014 0.4001 0.021 Uiso 1 1 calc R . .
C8 C 0.14960(17) 1.0307(3) 0.31917(17) 0.0152(9) Uani 1 1 d . . .
C9 C 0.10833(17) 1.0261(3) 0.33918(18) 0.0183(10) Uani 1 1 d . . .
H9 H 0.0889 0.9722 0.3342 0.022 Uiso 1 1 calc R . .
C10 C 0.09522(18) 1.0977(3) 0.36589(19) 0.0226(10) Uani 1 1 d . . .
H10 H 0.0673 1.0929 0.3796 0.027 Uiso 1 1 calc R . .
C11 C 0.12324(19) 1.1774(3) 0.3727(2) 0.0255(11) Uani 1 1 d . . .
H11 H 0.1158 1.2262 0.3927 0.031 Uiso 1 1 calc R . .
C12 C 0.16181(18) 1.1846(3) 0.34997(19) 0.0235(10) Uani 1 1 d . . .
H12 H 0.1795 1.2399 0.3525 0.028 Uiso 1 1 calc R . .
C13 C 0.17522(17) 1.1127(3) 0.32359(19) 0.0195(10) Uani 1 1 d . . .
H13 H 0.2020 1.1190 0.3083 0.023 Uiso 1 1 calc R . .
C14 C 0.28702(16) 1.0275(3) 0.37604(17) 0.0150(9) Uani 1 1 d . . .
C15 C 0.27411(17) 0.9697(3) 0.41264(18) 0.0202(10) Uani 1 1 d . . .
H15 H 0.2649 0.9096 0.4011 0.024 Uiso 1 1 calc R . .
C16 C 0.27431(19) 0.9976(3) 0.46531(19) 0.0261(11) Uani 1 1 d . . .
H16 H 0.2656 0.9567 0.4894 0.031 Uiso 1 1 calc R . .
C17 C 0.28718(19) 1.0852(3) 0.4828(2) 0.0271(11) Uani 1 1 d . . .
H17 H 0.2875 1.1044 0.5189 0.032 Uiso 1 1 calc R . .
C18 C 0.29952(19) 1.1445(3) 0.4471(2) 0.0264(11) Uani 1 1 d . . .
H18 H 0.3077 1.2049 0.4586 0.032 Uiso 1 1 calc R . .
C19 C 0.29994(18) 1.1165(3) 0.39508(19) 0.0203(10) Uani 1 1 d . . .
H19 H 0.3091 1.1578 0.3715 0.024 Uiso 1 1 calc R . .
C20 C 0.28832(17) 1.0873(3) 0.26852(18) 0.0174(9) Uani 1 1 d . . .
C21 C 0.24974(19) 1.1137(3) 0.21811(19) 0.0227(10) Uani 1 1 d . . .
H21 H 0.2180 1.0811 0.2047 0.027 Uiso 1 1 calc R . .
C22 C 0.2561(2) 1.1864(3) 0.1866(2) 0.0316(12) Uani 1 1 d . . .
H22 H 0.2290 1.2032 0.1523 0.038 Uiso 1 1 calc R . .
C23 C 0.3022(2) 1.2340(3) 0.2058(2) 0.0314(12) Uani 1 1 d . . .
H23 H 0.3069 1.2839 0.1847 0.038 Uiso 1 1 calc R . .
C24 C 0.3413(2) 1.2092(3) 0.2552(2) 0.0280(11) Uani 1 1 d . . .
H24 H 0.3729 1.2420 0.2679 0.034 Uiso 1 1 calc R . .
C25 C 0.33516(19) 1.1373(3) 0.2866(2) 0.0252(11) Uani 1 1 d . . .
H25 H 0.3626 1.1211 0.3208 0.030 Uiso 1 1 calc R . .
C26 C 0.07055(17) 0.9698(3) 0.20690(17) 0.0156(9) Uani 1 1 d . . .
C27 C 0.02679(17) 0.9285(3) 0.21161(18) 0.0178(10) Uani 1 1 d . . .
C28 C -0.02089(18) 0.9704(3) 0.19247(18) 0.0233(10) Uani 1 1 d . . .
H28 H -0.0500 0.9419 0.1971 0.028 Uiso 1 1 calc R . .
C29 C -0.0270(2) 1.0536(3) 0.1665(2) 0.0278(11) Uani 1 1 d . . .
H29 H -0.0604 1.0809 0.1518 0.033 Uiso 1 1 calc R . .
C30 C 0.01550(19) 1.0957(3) 0.16233(19) 0.0237(11) Uani 1 1 d . . .
H30 H 0.0115 1.1535 0.1456 0.028 Uiso 1 1 calc R . .
C31 C 0.06444(18) 1.0562(3) 0.18191(18) 0.0187(10) Uani 1 1 d . . .
C32 C 0.02967(18) 0.8356(3) 0.2384(2) 0.0221(10) Uani 1 1 d . . .
H32 H 0.0673 0.8203 0.2574 0.027 Uiso 1 1 calc R . .
C33 C 0.0054(2) 0.7649(4) 0.1928(2) 0.0354(13) Uani 1 1 d . . .
H33A H -0.0311 0.7800 0.1718 0.053 Uiso 1 1 calc R . .
H33B H 0.0075 0.7063 0.2109 0.053 Uiso 1 1 calc R . .
H33C H 0.0244 0.7631 0.1664 0.053 Uiso 1 1 calc R . .
C34 C 0.0046(2) 0.8302(4) 0.2834(2) 0.0379(13) Uani 1 1 d . . .
H34A H 0.0189 0.8773 0.3118 0.057 Uiso 1 1 calc R . .
H34B H 0.0119 0.7716 0.3021 0.057 Uiso 1 1 calc R . .
H34C H -0.0330 0.8382 0.2653 0.057 Uiso 1 1 calc R . .
C35 C 0.11025(18) 1.1052(3) 0.17671(19) 0.0200(10) Uani 1 1 d . . .
H35 H 0.1423 1.0798 0.2060 0.024 Uiso 1 1 calc R . .
C36 C 0.1149(2) 1.0903(3) 0.1184(2) 0.0300(12) Uani 1 1 d . . .
H36A H 0.1190 1.0263 0.1127 0.045 Uiso 1 1 calc R . .
H36B H 0.1453 1.1227 0.1167 0.045 Uiso 1 1 calc R . .
H36C H 0.0835 1.1124 0.0884 0.045 Uiso 1 1 calc R . .
C37 C 0.1104(2) 1.2062(3) 0.1880(2) 0.0357(13) Uani 1 1 d . . .
H37A H 0.0828 1.2351 0.1564 0.054 Uiso 1 1 calc R . .
H37B H 0.1441 1.2315 0.1911 0.054 Uiso 1 1 calc R . .
H37C H 0.1043 1.2166 0.2235 0.054 Uiso 1 1 calc R . .
C38 C 0.37904(16) 0.9474(3) 0.31416(18) 0.0152(9) Uani 1 1 d . . .
C39 C 0.41749(17) 0.9501(3) 0.37001(19) 0.0198(10) Uani 1 1 d . . .
C40 C 0.46820(18) 0.9721(3) 0.37645(19) 0.0230(10) Uani 1 1 d . . .
H40 H 0.4937 0.9751 0.4137 0.028 Uiso 1 1 calc R . .
C41 C 0.48272(19) 0.9895(3) 0.3308(2) 0.0266(11) Uani 1 1 d . . .
H41 H 0.5179 1.0036 0.3364 0.032 Uiso 1 1 calc R . .
C42 C 0.44579(19) 0.9864(3) 0.2763(2) 0.0247(11) Uani 1 1 d . . .
H42 H 0.4561 0.9988 0.2448 0.030 Uiso 1 1 calc R . .
C43 C 0.39406(18) 0.9657(3) 0.26639(19) 0.0206(10) Uani 1 1 d . . .
C44 C 0.40498(18) 0.9279(3) 0.42229(19) 0.0222(10) Uani 1 1 d . . .
H44 H 0.3669 0.9154 0.4097 0.027 Uiso 1 1 calc R . .
C45 C 0.4340(2) 0.8446(3) 0.4530(2) 0.0286(11) Uani 1 1 d . . .
H45A H 0.4262 0.7942 0.4263 0.043 Uiso 1 1 calc R . .
H45B H 0.4227 0.8300 0.4848 0.043 Uiso 1 1 calc R . .
H45C H 0.4715 0.8562 0.4675 0.043 Uiso 1 1 calc R . .
C46 C 0.4170(2) 1.0070(4) 0.4639(2) 0.0309(12) Uani 1 1 d . . .
H46A H 0.4545 1.0193 0.4779 0.046 Uiso 1 1 calc R . .
H46B H 0.4064 0.9921 0.4961 0.046 Uiso 1 1 calc R . .
H46C H 0.3980 1.0599 0.4443 0.046 Uiso 1 1 calc R . .
C47 C 0.35543(18) 0.9576(3) 0.20691(18) 0.0202(10) Uani 1 1 d . . .
H47 H 0.3205 0.9736 0.2078 0.024 Uiso 1 1 calc R . .
C48 C 0.3529(2) 0.8603(3) 0.1870(2) 0.0265(11) Uani 1 1 d . . .
H48A H 0.3869 0.8424 0.1864 0.040 Uiso 1 1 calc R . .
H48B H 0.3267 0.8547 0.1487 0.040 Uiso 1 1 calc R . .
H48C H 0.3436 0.8216 0.2133 0.040 Uiso 1 1 calc R . .
C49 C 0.3663(2) 1.0197(4) 0.1640(2) 0.0335(12) Uani 1 1 d . . .
H49A H 0.3700 1.0813 0.1782 0.050 Uiso 1 1 calc R . .
H49B H 0.3373 1.0165 0.1274 0.050 Uiso 1 1 calc R . .
H49C H 0.3984 1.0010 0.1589 0.050 Uiso 1 1 calc R . .
C50 C 0.23388(17) 0.6879(3) 0.21512(18) 0.0168(9) Uani 1 1 d . . .
C51 C 0.20788(16) 0.7858(3) 0.10855(17) 0.0148(9) Uani 1 1 d . . .
C52 C 0.20793(18) 0.8733(3) 0.13053(18) 0.0193(10) Uani 1 1 d . . .
C53 C 0.22229(18) 0.9401(3) 0.09915(18) 0.0203(10) Uani 1 1 d . . .
H53 H 0.2218 1.0005 0.1107 0.024 Uiso 1 1 calc R . .
C54 C 0.23705(19) 0.9238(3) 0.05287(19) 0.0238(11) Uani 1 1 d . . .
H54 H 0.2455 0.9722 0.0332 0.029 Uiso 1 1 calc R . .
C55 C 0.23948(18) 0.8369(3) 0.03537(19) 0.0221(10) Uani 1 1 d . . .
H55 H 0.2509 0.8246 0.0047 0.027 Uiso 1 1 calc R . .
C56 C 0.22496(17) 0.7680(3) 0.06320(17) 0.0180(10) Uani 1 1 d . . .
H56 H 0.2265 0.7080 0.0515 0.022 Uiso 1 1 calc R . .
C57 C 0.18208(17) 0.5977(3) 0.09967(18) 0.0163(9) Uani 1 1 d . . .
C58 C 0.20592(18) 0.5156(3) 0.11768(19) 0.0206(10) Uani 1 1 d . . .
H58 H 0.2277 0.5083 0.1564 0.025 Uiso 1 1 calc R . .
C59 C 0.1987(2) 0.4443(3) 0.0805(2) 0.0283(11) Uani 1 1 d . . .
H59 H 0.2162 0.3894 0.0937 0.034 Uiso 1 1 calc R . .
C60 C 0.16623(19) 0.4522(3) 0.0242(2) 0.0265(11) Uani 1 1 d . . .
H60 H 0.1615 0.4035 -0.0014 0.032 Uiso 1 1 calc R . .
C61 C 0.14041(19) 0.5334(3) 0.00577(19) 0.0235(10) Uani 1 1 d . . .
H61 H 0.1174 0.5395 -0.0326 0.028 Uiso 1 1 calc R . .
C62 C 0.14803(18) 0.6047(3) 0.04269(19) 0.0199(10) Uani 1 1 d . . .
H62 H 0.1300 0.6592 0.0295 0.024 Uiso 1 1 calc R . .
C63 C 0.27648(17) 0.5181(3) 0.27749(17) 0.0161(9) Uani 1 1 d . . .
C64 C 0.22683(18) 0.4862(3) 0.26652(19) 0.0209(10) Uani 1 1 d . . .
H64 H 0.1981 0.5202 0.2428 0.025 Uiso 1 1 calc R . .
C65 C 0.2173(2) 0.4059(3) 0.2890(2) 0.0284(12) Uani 1 1 d . . .
H65 H 0.1826 0.3860 0.2807 0.034 Uiso 1 1 calc R . .
C66 C 0.2586(2) 0.3555(3) 0.3234(2) 0.0277(11) Uani 1 1 d . . .
H66 H 0.2525 0.3004 0.3387 0.033 Uiso 1 1 calc R . .
C67 C 0.3085(2) 0.3852(3) 0.3355(2) 0.0260(11) Uani 1 1 d . . .
H67 H 0.3369 0.3512 0.3598 0.031 Uiso 1 1 calc R . .
C68 C 0.31773(19) 0.4654(3) 0.31221(18) 0.0206(10) Uani 1 1 d . . .
H68 H 0.3525 0.4845 0.3200 0.025 Uiso 1 1 calc R . .
C69 C 0.31837(17) 0.5849(3) 0.19698(18) 0.0183(10) Uani 1 1 d . . .
C70 C 0.3393(2) 0.4992(3) 0.1980(2) 0.0270(11) Uani 1 1 d . . .
H70 H 0.3390 0.4580 0.2266 0.032 Uiso 1 1 calc R . .
C71 C 0.3602(2) 0.4738(4) 0.1580(2) 0.0361(13) Uani 1 1 d . . .
H71 H 0.3742 0.4153 0.1597 0.043 Uiso 1 1 calc R . .
C72 C 0.3612(2) 0.5311(4) 0.1160(2) 0.0373(14) Uani 1 1 d . . .
H72 H 0.3757 0.5131 0.0886 0.045 Uiso 1 1 calc R . .
C73 C 0.34049(19) 0.6164(4) 0.1141(2) 0.0296(12) Uani 1 1 d . . .
H73 H 0.3406 0.6570 0.0851 0.035 Uiso 1 1 calc R . .
C74 C 0.31980(18) 0.6423(3) 0.15439(18) 0.0216(10) Uani 1 1 d . . .
H74 H 0.3062 0.7010 0.1528 0.026 Uiso 1 1 calc R . .
C75 C 0.08538(16) 0.6852(3) 0.10877(17) 0.0152(9) Uani 1 1 d . . .
C76 C 0.06539(17) 0.5976(3) 0.11011(18) 0.0180(10) Uani 1 1 d . . .
C77 C 0.01840(18) 0.5715(3) 0.0688(2) 0.0236(10) Uani 1 1 d . . .
H77 H 0.0056 0.5129 0.0702 0.028 Uiso 1 1 calc R . .
C78 C -0.00970(19) 0.6286(3) 0.0262(2) 0.0275(11) Uani 1 1 d . . .
H78 H -0.0415 0.6097 -0.0019 0.033 Uiso 1 1 calc R . .
C79 C 0.00885(19) 0.7138(3) 0.0247(2) 0.0250(11) Uani 1 1 d . . .
H79 H -0.0103 0.7530 -0.0052 0.030 Uiso 1 1 calc R . .
C80 C 0.05522(17) 0.7446(3) 0.06597(18) 0.0185(10) Uani 1 1 d . . .
C81 C 0.09479(18) 0.5331(3) 0.15663(19) 0.0200(10) Uani 1 1 d . . .
H81 H 0.1324 0.5495 0.1693 0.024 Uiso 1 1 calc R . .
C82 C 0.07783(19) 0.5439(3) 0.2082(2) 0.0259(11) Uani 1 1 d . . .
H82A H 0.0829 0.6061 0.2213 0.039 Uiso 1 1 calc R . .
H82B H 0.0988 0.5044 0.2390 0.039 Uiso 1 1 calc R . .
H82C H 0.0410 0.5280 0.1972 0.039 Uiso 1 1 calc R . .
C83 C 0.0900(2) 0.4352(3) 0.1378(2) 0.0270(11) Uani 1 1 d . . .
H83A H 0.0538 0.4158 0.1272 0.041 Uiso 1 1 calc R . .
H83B H 0.1123 0.3980 0.1691 0.041 Uiso 1 1 calc R . .
H83C H 0.1009 0.4290 0.1049 0.041 Uiso 1 1 calc R . .
C84 C 0.06993(19) 0.8421(3) 0.06150(19) 0.0222(10) Uani 1 1 d . . .
H84 H 0.1002 0.8569 0.0968 0.027 Uiso 1 1 calc R . .
C85 C 0.02520(19) 0.9041(3) 0.0593(2) 0.0279(11) Uani 1 1 d . . .
H85A H -0.0047 0.8923 0.0245 0.042 Uiso 1 1 calc R . .
H85B H 0.0362 0.9664 0.0594 0.042 Uiso 1 1 calc R . .
H85C H 0.0154 0.8933 0.0926 0.042 Uiso 1 1 calc R . .
C86 C 0.0865(2) 0.8591(3) 0.0105(2) 0.0293(12) Uani 1 1 d . . .
H86A H 0.1171 0.8226 0.0141 0.044 Uiso 1 1 calc R . .
H86B H 0.0950 0.9225 0.0093 0.044 Uiso 1 1 calc R . .
H86C H 0.0579 0.8430 -0.0247 0.044 Uiso 1 1 calc R . .
C87 C 0.36898(17) 0.6484(3) 0.34638(18) 0.0173(10) Uani 1 1 d . . .
C88 C 0.35910(18) 0.6280(3) 0.39687(19) 0.0200(10) Uani 1 1 d . . .
C89 C 0.40052(18) 0.6032(3) 0.44539(18) 0.0214(10) Uani 1 1 d . . .
H89 H 0.3939 0.5886 0.4789 0.026 Uiso 1 1 calc R . .
C90 C 0.4512(2) 0.5991(3) 0.4464(2) 0.0265(11) Uani 1 1 d . . .
H90 H 0.4789 0.5823 0.4802 0.032 Uiso 1 1 calc R . .
C91 C 0.46040(19) 0.6199(3) 0.3974(2) 0.0243(11) Uani 1 1 d . . .
H91 H 0.4951 0.6180 0.3980 0.029 Uiso 1 1 calc R . .
C92 C 0.42029(17) 0.6437(3) 0.34692(18) 0.0186(10) Uani 1 1 d . . .
C93 C 0.30495(18) 0.6384(3) 0.39862(19) 0.0195(10) Uani 1 1 d . . .
H93 H 0.2796 0.6323 0.3587 0.023 Uiso 1 1 calc R . .
C94 C 0.2987(2) 0.7321(3) 0.4194(2) 0.0260(11) Uani 1 1 d . . .
H94A H 0.3221 0.7391 0.4590 0.039 Uiso 1 1 calc R . .
H94B H 0.2627 0.7407 0.4168 0.039 Uiso 1 1 calc R . .
H94C H 0.3074 0.7766 0.3956 0.039 Uiso 1 1 calc R . .
C95 C 0.2914(2) 0.5682(3) 0.4344(2) 0.0269(11) Uani 1 1 d . . .
H95A H 0.2964 0.5085 0.4212 0.040 Uiso 1 1 calc R . .
H95B H 0.2550 0.5753 0.4309 0.040 Uiso 1 1 calc R . .
H95C H 0.3140 0.5753 0.4744 0.040 Uiso 1 1 calc R . .
C96 C 0.43390(18) 0.6658(3) 0.2949(2) 0.0242(11) Uani 1 1 d . . .
H96 H 0.4007 0.6769 0.2623 0.029 Uiso 1 1 calc R . .
C97 C 0.4670(2) 0.7504(4) 0.3040(2) 0.0317(12) Uani 1 1 d . . .
H97A H 0.5001 0.7408 0.3355 0.048 Uiso 1 1 calc R . .
H97B H 0.4484 0.8003 0.3134 0.048 Uiso 1 1 calc R . .
H97C H 0.4737 0.7643 0.2692 0.048 Uiso 1 1 calc R . .
C98 C 0.4618(2) 0.5887(4) 0.2784(2) 0.0388(14) Uani 1 1 d . . .
H98A H 0.4965 0.5812 0.3076 0.058 Uiso 1 1 calc R . .
H98B H 0.4652 0.6017 0.2417 0.058 Uiso 1 1 calc R . .
H98C H 0.4418 0.5335 0.2753 0.058 Uiso 1 1 calc R . .
C99 C 0.2141(2) 0.1919(4) -0.0011(3) 0.0469(16) Uani 1 1 d . . .
H99 H 0.2435 0.2274 0.0192 0.056 Uiso 1 1 calc R . .
C100 C 0.1708(2) 0.1954(4) 0.0134(2) 0.0416(14) Uani 1 1 d . . .
H100 H 0.1702 0.2332 0.0435 0.050 Uiso 1 1 calc R . .
C101 C 0.1279(2) 0.1439(4) -0.0156(2) 0.0430(15) Uani 1 1 d . . .
H101 H 0.0976 0.1467 -0.0060 0.052 Uiso 1 1 calc R . .
C102 C 0.1295(3) 0.0883(4) -0.0588(3) 0.0471(16) Uani 1 1 d . . .
H102 H 0.1005 0.0515 -0.0783 0.057 Uiso 1 1 calc R . .
C103 C 0.1728(3) 0.0859(4) -0.0739(3) 0.0489(17) Uani 1 1 d . . .
H103 H 0.1734 0.0490 -0.1044 0.059 Uiso 1 1 calc R . .
C104 C 0.2156(3) 0.1380(4) -0.0442(3) 0.0495(16) Uani 1 1 d . . .
H104 H 0.2460 0.1362 -0.0538 0.059 Uiso 1 1 calc R . .
C105 C 0.4242(2) 0.2815(4) 0.0433(3) 0.0495(17) Uani 1 1 d D . .
H105 H 0.4445 0.3344 0.0485 0.059 Uiso 1 1 calc R . .
C106 C 0.3944(2) 0.2669(4) 0.0761(2) 0.0517(18) Uani 1 1 d D . .
H106 H 0.3946 0.3093 0.1044 0.062 Uiso 1 1 calc R . .
C107 C 0.3640(2) 0.1910(4) 0.0683(2) 0.0498(16) Uani 1 1 d D . .
H107 H 0.3423 0.1819 0.0900 0.060 Uiso 1 1 calc R . .
C108 C 0.3656(3) 0.1290(4) 0.0288(2) 0.0516(17) Uani 1 1 d D . .
H108 H 0.3457 0.0756 0.0239 0.062 Uiso 1 1 calc R . .
C109 C 0.3955(2) 0.1433(4) -0.0037(3) 0.0506(17) Uani 1 1 d D . .
H109 H 0.3962 0.1000 -0.0311 0.061 Uiso 1 1 calc R . .
C110 C 0.4249(2) 0.2203(4) 0.0032(3) 0.0528(17) Uani 1 1 d D . .
H110 H 0.4453 0.2307 -0.0196 0.063 Uiso 1 1 calc R . .
C111 C 0.4718(3) 0.8919(4) 0.1021(2) 0.0541(18) Uani 1 1 d D . .
H111 H 0.4566 0.9496 0.0931 0.065 Uiso 1 1 calc R . .
C112 C 0.4410(3) 0.8190(5) 0.1028(3) 0.063(2) Uani 1 1 d D . .
H112 H 0.4046 0.8263 0.0931 0.076 Uiso 1 1 calc R . .
C113 C 0.4637(2) 0.7354(5) 0.1176(3) 0.066(2) Uani 1 1 d D . .
H113 H 0.4430 0.6853 0.1190 0.079 Uiso 1 1 calc R . .
C114 C 0.5155(2) 0.7256(5) 0.1301(4) 0.078(3) Uani 1 1 d D . .
H114 H 0.5311 0.6684 0.1404 0.094 Uiso 1 1 calc R . .
C115 C 0.5459(3) 0.7978(4) 0.1280(3) 0.072(2) Uani 1 1 d D . .
H115 H 0.5820 0.7899 0.1359 0.086 Uiso 1 1 calc R . .
C116 C 0.5240(3) 0.8814(4) 0.1144(3) 0.061(2) Uani 1 1 d D . .
H116 H 0.5450 0.9314 0.1135 0.073 Uiso 1 1 calc R . .


_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.
 Geometry restraints have been applied for the refinement of the benzene
 molecules. 
;

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
P1 N1 1.644(4) . ?
P1 C1 1.708(5) . ?
P1 C8 1.820(4) . ?
P1 C2 1.839(4) . ?
N1 C26 1.435(5) . ?
N1 Li1 1.980(8) . ?
N1 Li2 2.012(8) . ?
C1 P2 1.678(4) . ?
C1 Li2 2.220(9) . ?
C1 Li4 2.295(8) . ?
C1 Li5 2.302(8) . ?
Li1 N3 1.997(9) . ?
Li1 C3 2.367(9) . ?
P2 N2 1.636(4) . ?
P2 C14 1.831(4) . ?
P2 C20 1.846(4) . ?
N2 C38 1.432(5) . ?
N2 Li6 1.898(9) . ?
N2 Li5 2.475(9) . ?
C2 C7 1.402(6) . ?
C2 C3 1.427(6) . ?
Li2 C52 2.085(9) . ?
P3 N3 1.652(4) . ?
P3 C50 1.708(4) . ?
P3 C51 1.837(4) . ?
P3 C57 1.838(4) . ?
N3 C75 1.422(5) . ?
N3 Li3 2.045(8) . ?
C3 C4 1.405(6) . ?
C3 Li3 2.163(8) . ?
C3 Li4 2.231(9) . ?
Li3 C50 2.134(8) . ?
P4 N4 1.612(4) . ?
P4 C50 1.681(4) . ?
P4 C69 1.848(5) . ?
P4 C63 1.857(4) . ?
N4 C87 1.437(5) . ?
N4 Li6 1.889(8) . ?
C4 C5 1.396(6) . ?
C4 H4 0.9500 . ?
Li4 C50 2.272(9) . ?
C5 C6 1.385(6) . ?
C5 H5 0.9500 . ?
Li5 C52 2.174(9) . ?
Li5 C50 2.589(9) . ?
C6 C7 1.383(6) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.400(6) . ?
C8 C9 1.400(6) . ?
C9 C10 1.380(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.397(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.378(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.381(6) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.399(6) . ?
C14 C19 1.417(6) . ?
C15 C16 1.387(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.389(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.377(6) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.389(6) . ?
C20 C25 1.418(6) . ?
C21 C22 1.393(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.383(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.370(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.381(7) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.396(6) . ?
C26 C31 1.420(6) . ?
C27 C28 1.377(6) . ?
C27 C32 1.534(6) . ?
C28 C29 1.387(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.367(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.390(6) . ?
C30 H30 0.9500 . ?
C31 C35 1.505(6) . ?
C32 C34 1.523(7) . ?
C32 C33 1.526(7) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.535(6) . ?
C35 C37 1.537(6) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.425(6) . ?
C38 C43 1.430(6) . ?
C39 C40 1.387(6) . ?
C39 C44 1.511(6) . ?
C40 C41 1.370(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.385(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.391(6) . ?
C42 H42 0.9500 . ?
C43 C47 1.498(6) . ?
C44 C45 1.531(6) . ?
C44 C46 1.535(6) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C49 1.532(6) . ?
C47 C48 1.532(6) . ?
C47 H47 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C51 C56 1.406(6) . ?
C51 C52 1.420(6) . ?
C52 C53 1.415(6) . ?
C53 C54 1.385(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.382(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.382(6) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.389(6) . ?
C57 C62 1.408(6) . ?
C58 C59 1.386(6) . ?
C58 H58 0.9500 . ?
C59 C60 1.382(7) . ?
C59 H59 0.9500 . ?
C60 C61 1.400(7) . ?
C60 H60 0.9500 . ?
C61 C62 1.379(6) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C64 1.380(6) . ?
C63 C68 1.401(6) . ?
C64 C65 1.391(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.381(7) . ?
C65 H65 0.9500 . ?
C66 C67 1.371(7) . ?
C66 H66 0.9500 . ?
C67 C68 1.398(6) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 C74 1.384(6) . ?
C69 C70 1.401(6) . ?
C70 C71 1.379(7) . ?
C70 H70 0.9500 . ?
C71 C72 1.370(8) . ?
C71 H71 0.9500 . ?
C72 C73 1.390(8) . ?
C72 H72 0.9500 . ?
C73 C74 1.383(6) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C75 C80 1.413(6) . ?
C75 C76 1.426(6) . ?
C76 C77 1.394(6) . ?
C76 C81 1.509(6) . ?
C77 C78 1.373(7) . ?
C77 H77 0.9500 . ?
C78 C79 1.378(7) . ?
C78 H78 0.9500 . ?
C79 C80 1.404(6) . ?
C79 H79 0.9500 . ?
C80 C84 1.528(6) . ?
C81 C83 1.531(6) . ?
C81 C82 1.536(6) . ?
C81 H81 1.0000 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 C85 1.526(6) . ?
C84 C86 1.529(7) . ?
C84 H84 1.0000 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 C92 1.410(6) . ?
C87 C88 1.424(6) . ?
C88 C89 1.390(6) . ?
C88 C93 1.515(6) . ?
C89 C90 1.387(7) . ?
C89 H89 0.9500 . ?
C90 C91 1.380(7) . ?
C90 H90 0.9500 . ?
C91 C92 1.398(6) . ?
C91 H91 0.9500 . ?
C92 C96 1.522(6) . ?
C93 C95 1.515(6) . ?
C93 C94 1.527(6) . ?
C93 H93 1.0000 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 C98 1.523(7) . ?
C96 C97 1.528(7) . ?
C96 H96 1.0000 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 C104 1.363(9) . ?
C99 C100 1.369(8) . ?
C99 H99 0.9500 . ?
C100 C101 1.379(8) . ?
C100 H100 0.9500 . ?
C101 C102 1.380(9) . ?
C101 H101 0.9500 . ?
C102 C103 1.375(9) . ?
C102 H102 0.9500 . ?
C103 C104 1.388(9) . ?
C103 H103 0.9500 . ?
C104 H104 0.9500 . ?
C105 C110 1.365(6) . ?
C105 C106 1.375(6) . ?
C105 H105 0.9500 . ?
C106 C107 1.382(6) . ?
C106 H106 0.9500 . ?
C107 C108 1.372(6) . ?
C107 H107 0.9500 . ?
C108 C109 1.369(6) . ?
C108 H108 0.9500 . ?
C109 C110 1.382(6) . ?
C109 H109 0.9500 . ?
C110 H110 0.9500 . ?
C111 C116 1.367(6) . ?
C111 C112 1.385(6) . ?
C111 H111 0.9500 . ?
C112 C113 1.388(6) . ?
C112 H112 0.9500 . ?
C113 C114 1.356(6) . ?
C113 H113 0.9500 . ?
C114 C115 1.379(6) . ?
C114 H114 0.9500 . ?
C115 C116 1.376(6) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?

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 P1 C1 107.5(2) . . ?
N1 P1 C8 106.64(19) . . ?
C1 P1 C8 121.2(2) . . ?
N1 P1 C2 107.87(18) . . ?
C1 P1 C2 107.4(2) . . ?
C8 P1 C2 105.71(19) . . ?
C26 N1 P1 123.0(3) . . ?
C26 N1 Li1 113.9(4) . . ?
P1 N1 Li1 105.6(3) . . ?
C26 N1 Li2 130.3(3) . . ?
P1 N1 Li2 90.6(3) . . ?
Li1 N1 Li2 85.8(3) . . ?
P2 C1 P1 131.2(3) . . ?
P2 C1 Li2 127.2(3) . . ?
P1 C1 Li2 82.2(3) . . ?
P2 C1 Li4 113.3(3) . . ?
P1 C1 Li4 95.7(3) . . ?
Li2 C1 Li4 99.1(3) . . ?
P2 C1 Li5 89.8(3) . . ?
P1 C1 Li5 138.9(3) . . ?
Li2 C1 Li5 67.4(3) . . ?
Li4 C1 Li5 64.3(3) . . ?
N1 Li1 N3 138.5(4) . . ?
N1 Li1 C3 93.9(3) . . ?
N3 Li1 C3 109.6(4) . . ?
N2 P2 C1 106.5(2) . . ?
N2 P2 C14 114.79(19) . . ?
C1 P2 C14 112.4(2) . . ?
N2 P2 C20 104.31(19) . . ?
C1 P2 C20 116.7(2) . . ?
C14 P2 C20 102.13(19) . . ?
C38 N2 P2 124.6(3) . . ?
C38 N2 Li6 87.9(3) . . ?
P2 N2 Li6 143.2(3) . . ?
C38 N2 Li5 130.7(3) . . ?
P2 N2 Li5 85.0(2) . . ?
Li6 N2 Li5 85.0(3) . . ?
C7 C2 C3 122.0(4) . . ?
C7 C2 P1 122.8(3) . . ?
C3 C2 P1 115.1(3) . . ?
N1 Li2 C52 150.9(4) . . ?
N1 Li2 C1 79.2(3) . . ?
C52 Li2 C1 113.2(4) . . ?
N3 P3 C50 106.5(2) . . ?
N3 P3 C51 111.57(19) . . ?
C50 P3 C51 110.2(2) . . ?
N3 P3 C57 106.02(19) . . ?
C50 P3 C57 118.8(2) . . ?
C51 P3 C57 103.69(19) . . ?
C75 N3 P3 122.5(3) . . ?
C75 N3 Li1 107.5(4) . . ?
P3 N3 Li1 128.1(3) . . ?
C75 N3 Li3 128.8(3) . . ?
P3 N3 Li3 86.4(3) . . ?
Li1 N3 Li3 71.3(3) . . ?
C4 C3 C2 113.9(4) . . ?
C4 C3 Li3 91.7(3) . . ?
C2 C3 Li3 153.3(4) . . ?
C4 C3 Li4 116.2(4) . . ?
C2 C3 Li4 90.8(3) . . ?
Li3 C3 Li4 70.0(3) . . ?
C4 C3 Li1 136.0(4) . . ?
C2 C3 Li1 100.1(3) . . ?
Li3 C3 Li1 62.5(3) . . ?
Li4 C3 Li1 89.2(3) . . ?
N3 Li3 C50 80.2(3) . . ?
N3 Li3 C3 116.1(4) . . ?
C50 Li3 C3 113.9(4) . . ?
N4 P4 C50 108.4(2) . . ?
N4 P4 C69 111.54(19) . . ?
C50 P4 C69 113.9(2) . . ?
N4 P4 C63 106.87(18) . . ?
C50 P4 C63 115.5(2) . . ?
C69 P4 C63 100.37(19) . . ?
C87 N4 P4 126.7(3) . . ?
C87 N4 Li6 89.8(3) . . ?
P4 N4 Li6 142.5(3) . . ?
C5 C4 C3 124.5(4) . . ?
C5 C4 H4 117.7 . . ?
C3 C4 H4 117.7 . . ?
C3 Li4 C50 106.2(3) . . ?
C3 Li4 C1 96.5(3) . . ?
C50 Li4 C1 119.3(3) . . ?
C6 C5 C4 119.4(4) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C52 Li5 C1 106.8(4) . . ?
C52 Li5 N2 148.2(4) . . ?
C1 Li5 N2 67.4(2) . . ?
C52 Li5 C50 91.0(3) . . ?
C1 Li5 C50 107.2(3) . . ?
N2 Li5 C50 120.8(3) . . ?
C7 C6 C5 119.0(4) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
N4 Li6 N2 137.9(5) . . ?
C6 C7 C2 121.1(4) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
C13 C8 C9 117.8(4) . . ?
C13 C8 P1 121.8(3) . . ?
C9 C8 P1 120.3(3) . . ?
C10 C9 C8 121.6(4) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C9 C10 C11 119.5(4) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C12 C11 C10 119.4(4) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C13 121.1(4) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C12 C13 C8 120.4(4) . . ?
C12 C13 H13 119.8 . . ?
C8 C13 H13 119.8 . . ?
C15 C14 C19 116.8(4) . . ?
C15 C14 P2 117.4(3) . . ?
C19 C14 P2 125.6(3) . . ?
C16 C15 C14 121.8(4) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C17 C16 C15 120.1(5) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 119.5(4) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C19 C18 C17 120.5(4) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C14 121.3(4) . . ?
C18 C19 H19 119.3 . . ?
C14 C19 H19 119.3 . . ?
C21 C20 C25 117.0(4) . . ?
C21 C20 P2 120.1(3) . . ?
C25 C20 P2 122.6(3) . . ?
C20 C21 C22 122.0(5) . . ?
C20 C21 H21 119.0 . . ?
C22 C21 H21 119.0 . . ?
C23 C22 C21 119.3(5) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C24 C23 C22 120.1(4) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 120.8(5) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C24 C25 C20 120.7(5) . . ?
C24 C25 H25 119.7 . . ?
C20 C25 H25 119.7 . . ?
C27 C26 C31 118.0(4) . . ?
C27 C26 N1 122.7(4) . . ?
C31 C26 N1 119.1(4) . . ?
C28 C27 C26 120.9(4) . . ?
C28 C27 C32 117.3(4) . . ?
C26 C27 C32 121.8(4) . . ?
C27 C28 C29 120.9(5) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C30 C29 C28 119.0(4) . . ?
C30 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
C29 C30 C31 121.8(4) . . ?
C29 C30 H30 119.1 . . ?
C31 C30 H30 119.1 . . ?
C30 C31 C26 119.3(4) . . ?
C30 C31 C35 119.9(4) . . ?
C26 C31 C35 120.8(4) . . ?
C34 C32 C33 109.2(4) . . ?
C34 C32 C27 114.1(4) . . ?
C33 C32 C27 110.9(4) . . ?
C34 C32 H32 107.4 . . ?
C33 C32 H32 107.4 . . ?
C27 C32 H32 107.4 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 C36 111.9(4) . . ?
C31 C35 C37 114.2(4) . . ?
C36 C35 C37 108.9(4) . . ?
C31 C35 H35 107.2 . . ?
C36 C35 H35 107.2 . . ?
C37 C35 H35 107.2 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C43 119.1(4) . . ?
C39 C38 N2 121.9(4) . . ?
C43 C38 N2 118.7(4) . . ?
C40 C39 C38 118.9(4) . . ?
C40 C39 C44 119.0(4) . . ?
C38 C39 C44 122.1(4) . . ?
C41 C40 C39 122.1(4) . . ?
C41 C40 H40 119.0 . . ?
C39 C40 H40 119.0 . . ?
C40 C41 C42 119.5(4) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 H41 120.2 . . ?
C41 C42 C43 121.8(4) . . ?
C41 C42 H42 119.1 . . ?
C43 C42 H42 119.1 . . ?
C42 C43 C38 118.6(4) . . ?
C42 C43 C47 120.8(4) . . ?
C38 C43 C47 120.5(4) . . ?
C39 C44 C45 112.2(4) . . ?
C39 C44 C46 111.3(4) . . ?
C45 C44 C46 109.7(4) . . ?
C39 C44 H44 107.8 . . ?
C45 C44 H44 107.8 . . ?
C46 C44 H44 107.8 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 C49 114.0(4) . . ?
C43 C47 C48 109.6(4) . . ?
C49 C47 C48 110.0(4) . . ?
C43 C47 H47 107.6 . . ?
C49 C47 H47 107.6 . . ?
C48 C47 H47 107.6 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
P4 C50 P3 133.5(3) . . ?
P4 C50 Li3 120.5(3) . . ?
P3 C50 Li3 82.3(3) . . ?
P4 C50 Li4 101.3(3) . . ?
P3 C50 Li4 125.1(3) . . ?
Li3 C50 Li4 69.7(3) . . ?
P4 C50 Li5 109.2(3) . . ?
P3 C50 Li5 93.6(2) . . ?
Li3 C50 Li5 114.1(3) . . ?
Li4 C50 Li5 60.0(3) . . ?
C56 C51 C52 122.4(4) . . ?
C56 C51 P3 121.1(3) . . ?
C52 C51 P3 116.2(3) . . ?
C53 C52 C51 113.3(4) . . ?
C53 C52 Li2 111.1(4) . . ?
C51 C52 Li2 133.2(4) . . ?
C53 C52 Li5 115.9(4) . . ?
C51 C52 Li5 100.5(4) . . ?
Li2 C52 Li5 72.2(3) . . ?
C54 C53 C52 124.7(4) . . ?
C54 C53 H53 117.6 . . ?
C52 C53 H53 117.6 . . ?
C55 C54 C53 119.7(4) . . ?
C55 C54 H54 120.2 . . ?
C53 C54 H54 120.2 . . ?
C56 C55 C54 118.9(4) . . ?
C56 C55 H55 120.5 . . ?
C54 C55 H55 120.5 . . ?
C55 C56 C51 120.8(4) . . ?
C55 C56 H56 119.6 . . ?
C51 C56 H56 119.6 . . ?
C58 C57 C62 117.5(4) . . ?
C58 C57 P3 123.5(3) . . ?
C62 C57 P3 118.9(3) . . ?
C59 C58 C57 121.5(4) . . ?
C59 C58 H58 119.2 . . ?
C57 C58 H58 119.2 . . ?
C60 C59 C58 120.7(5) . . ?
C60 C59 H59 119.7 . . ?
C58 C59 H59 119.7 . . ?
C59 C60 C61 118.6(4) . . ?
C59 C60 H60 120.7 . . ?
C61 C60 H60 120.7 . . ?
C62 C61 C60 120.7(4) . . ?
C62 C61 H61 119.7 . . ?
C60 C61 H61 119.7 . . ?
C61 C62 C57 120.9(4) . . ?
C61 C62 H62 119.5 . . ?
C57 C62 H62 119.5 . . ?
C64 C63 C68 117.0(4) . . ?
C64 C63 P4 120.8(3) . . ?
C68 C63 P4 122.1(3) . . ?
C63 C64 C65 122.3(4) . . ?
C63 C64 H64 118.8 . . ?
C65 C64 H64 118.8 . . ?
C66 C65 C64 119.5(5) . . ?
C66 C65 H65 120.2 . . ?
C64 C65 H65 120.2 . . ?
C67 C66 C65 119.8(4) . . ?
C67 C66 H66 120.1 . . ?
C65 C66 H66 120.1 . . ?
C66 C67 C68 120.2(4) . . ?
C66 C67 H67 119.9 . . ?
C68 C67 H67 119.9 . . ?
C67 C68 C63 121.0(4) . . ?
C67 C68 H68 119.5 . . ?
C63 C68 H68 119.5 . . ?
C74 C69 C70 117.1(4) . . ?
C74 C69 P4 117.7(3) . . ?
C70 C69 P4 125.1(4) . . ?
C71 C70 C69 121.0(5) . . ?
C71 C70 H70 119.5 . . ?
C69 C70 H70 119.5 . . ?
C72 C71 C70 121.3(5) . . ?
C72 C71 H71 119.3 . . ?
C70 C71 H71 119.3 . . ?
C71 C72 C73 118.5(5) . . ?
C71 C72 H72 120.7 . . ?
C73 C72 H72 120.7 . . ?
C74 C73 C72 120.3(5) . . ?
C74 C73 H73 119.9 . . ?
C72 C73 H73 119.9 . . ?
C73 C74 C69 121.7(4) . . ?
C73 C74 H74 119.1 . . ?
C69 C74 H74 119.1 . . ?
C80 C75 N3 122.3(4) . . ?
C80 C75 C76 117.9(4) . . ?
N3 C75 C76 119.6(4) . . ?
C77 C76 C75 120.2(4) . . ?
C77 C76 C81 119.7(4) . . ?
C75 C76 C81 120.1(4) . . ?
C78 C77 C76 121.4(4) . . ?
C78 C77 H77 119.3 . . ?
C76 C77 H77 119.3 . . ?
C77 C78 C79 119.0(4) . . ?
C77 C78 H78 120.5 . . ?
C79 C78 H78 120.5 . . ?
C78 C79 C80 122.1(4) . . ?
C78 C79 H79 119.0 . . ?
C80 C79 H79 119.0 . . ?
C79 C80 C75 119.2(4) . . ?
C79 C80 C84 117.0(4) . . ?
C75 C80 C84 123.8(4) . . ?
C76 C81 C83 114.1(4) . . ?
C76 C81 C82 110.3(4) . . ?
C83 C81 C82 110.1(4) . . ?
C76 C81 H81 107.4 . . ?
C83 C81 H81 107.4 . . ?
C82 C81 H81 107.4 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C85 C84 C80 110.5(4) . . ?
C85 C84 C86 110.3(4) . . ?
C80 C84 C86 112.7(4) . . ?
C85 C84 H84 107.7 . . ?
C80 C84 H84 107.7 . . ?
C86 C84 H84 107.7 . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C92 C87 C88 119.4(4) . . ?
C92 C87 N4 121.2(4) . . ?
C88 C87 N4 119.0(4) . . ?
C89 C88 C87 118.8(4) . . ?
C89 C88 C93 120.6(4) . . ?
C87 C88 C93 120.5(4) . . ?
C90 C89 C88 122.2(4) . . ?
C90 C89 H89 118.9 . . ?
C88 C89 H89 118.9 . . ?
C91 C90 C89 118.6(4) . . ?
C91 C90 H90 120.7 . . ?
C89 C90 H90 120.7 . . ?
C90 C91 C92 122.0(5) . . ?
C90 C91 H91 119.0 . . ?
C92 C91 H91 119.0 . . ?
C91 C92 C87 119.0(4) . . ?
C91 C92 C96 118.6(4) . . ?
C87 C92 C96 122.4(4) . . ?
C95 C93 C88 113.7(4) . . ?
C95 C93 C94 110.6(4) . . ?
C88 C93 C94 109.6(4) . . ?
C95 C93 H93 107.6 . . ?
C88 C93 H93 107.6 . . ?
C94 C93 H93 107.6 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C92 C96 C98 111.9(4) . . ?
C92 C96 C97 111.5(4) . . ?
C98 C96 C97 109.6(4) . . ?
C92 C96 H96 107.9 . . ?
C98 C96 H96 107.9 . . ?
C97 C96 H96 107.9 . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C96 C98 H98A 109.5 . . ?
C96 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C96 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C104 C99 C100 120.8(6) . . ?
C104 C99 H99 119.6 . . ?
C100 C99 H99 119.6 . . ?
C99 C100 C101 120.0(6) . . ?
C99 C100 H100 120.0 . . ?
C101 C100 H100 120.0 . . ?
C100 C101 C102 119.5(6) . . ?
C100 C101 H101 120.3 . . ?
C102 C101 H101 120.3 . . ?
C103 C102 C101 120.4(6) . . ?
C103 C102 H102 119.8 . . ?
C101 C102 H102 119.8 . . ?
C102 C103 C104 119.4(6) . . ?
C102 C103 H103 120.3 . . ?
C104 C103 H103 120.3 . . ?
C99 C104 C103 119.9(6) . . ?
C99 C104 H104 120.1 . . ?
C103 C104 H104 120.1 . . ?
C110 C105 C106 120.4(6) . . ?
C110 C105 H105 119.8 . . ?
C106 C105 H105 119.8 . . ?
C105 C106 C107 120.4(6) . . ?
C105 C106 H106 119.8 . . ?
C107 C106 H106 119.8 . . ?
C108 C107 C106 118.9(6) . . ?
C108 C107 H107 120.6 . . ?
C106 C107 H107 120.6 . . ?
C109 C108 C107 120.6(6) . . ?
C109 C108 H108 119.7 . . ?
C107 C108 H108 119.7 . . ?
C108 C109 C110 120.3(6) . . ?
C108 C109 H109 119.8 . . ?
C110 C109 H109 119.8 . . ?
C105 C110 C109 119.3(6) . . ?
C105 C110 H110 120.3 . . ?
C109 C110 H110 120.3 . . ?
C116 C111 C112 120.4(6) . . ?
C116 C111 H111 119.8 . . ?
C112 C111 H111 119.8 . . ?
C111 C112 C113 119.6(6) . . ?
C111 C112 H112 120.2 . . ?
C113 C112 H112 120.2 . . ?
C114 C113 C112 119.6(6) . . ?
C114 C113 H113 120.2 . . ?
C112 C113 H113 120.2 . . ?
C113 C114 C115 120.6(7) . . ?
C113 C114 H114 119.7 . . ?
C115 C114 H114 119.7 . . ?
C116 C115 C114 120.3(6) . . ?
C116 C115 H115 119.9 . . ?
C114 C115 H115 119.9 . . ?
C111 C116 C115 119.4(6) . . ?
C111 C116 H116 120.3 . . ?
C115 C116 H116 120.3 . . ?

_diffrn_measured_fraction_theta_max 0.955
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.955
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.082
_database_code_depnum_ccdc_archive 'CCDC 997647'
#######################################################################
#
#                 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_compound8'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C112 H122 Li6 N4 P4'
_chemical_formula_weight         1689.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-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                   21.829(4)
_cell_length_b                   19.195(4)
_cell_length_c                   24.702(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.68(3)
_cell_angle_gamma                90.00
_cell_volume                     9479(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    36006
_cell_measurement_theta_min      1.47
_cell_measurement_theta_max      28.61

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3600
_exptl_absorpt_coefficient_mu    0.131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9896
_exptl_absorpt_correction_T_max  0.9974
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'Australian Synchrotron'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_measurement_device_type  'ADSC quantum 210r'
_diffrn_measurement_method       'f\ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29992
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_av_sigmaI/netI    0.0553
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.47
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7885
_reflns_number_gt                6453
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+129.4172P] 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     SHELXL
_refine_ls_extinction_coef       0.0037(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7885
_refine_ls_number_parameters     677
_refine_ls_number_restraints     76
_refine_ls_R_factor_all          0.1264
_refine_ls_R_factor_gt           0.1083
_refine_ls_wR_factor_ref         0.2489
_refine_ls_wR_factor_gt          0.2421
_refine_ls_goodness_of_fit_ref   1.332
_refine_ls_restrained_S_all      1.329
_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
P1 P 0.44846(7) 0.20786(8) 0.13602(6) 0.0135(4) Uani 1 1 d . . .
N1 N 0.4880(2) 0.1379(3) 0.1726(2) 0.0158(11) Uani 1 1 d . . .
C1 C 0.4977(3) 0.2763(3) 0.1711(2) 0.0131(12) Uani 1 1 d . . .
Li1 Li 0.4664(11) 0.1287(12) 0.2410(11) 0.030(5) Uani 0.50 1 d P . .
C62 C 0.4627(13) 0.7940(14) 0.3036(8) 0.135(18) Uani 0.50 1 d PD A -1
H62 H 0.4652 0.8041 0.3420 0.162 Uiso 0.50 1 calc PR A -1
P2 P 0.51730(7) 0.35115(8) 0.14505(6) 0.0134(4) Uani 1 1 d . . .
N2 N 0.5349(2) 0.4101(3) 0.1969(2) 0.0177(11) Uani 1 1 d . . .
C2 C 0.3663(3) 0.2167(3) 0.1397(3) 0.0176(13) Uani 1 1 d . . .
Li2 Li 0.4299(6) 0.1970(6) 0.2876(6) 0.043(4) Uani 1 1 d . . .
C3 C 0.3675(3) 0.2140(4) 0.1980(3) 0.0272(15) Uani 1 1 d . . .
Li3 Li 0.4399(5) 0.3019(6) 0.2332(5) 0.026(2) Uani 1 1 d . . .
C4 C 0.3048(3) 0.2214(4) 0.2002(3) 0.0297(16) Uani 1 1 d . . .
H4 H 0.3023 0.2198 0.2377 0.036 Uiso 1 1 calc R . .
Li4 Li 0.5000 0.4458(7) 0.2500 0.025(3) Uani 1 2 d S . .
C5 C 0.2449(3) 0.2311(3) 0.1495(3) 0.0240(15) Uani 1 1 d . . .
H5 H 0.2033 0.2341 0.1532 0.029 Uiso 1 1 calc R . .
C6 C 0.2473(3) 0.2362(3) 0.0945(3) 0.0221(14) Uani 1 1 d . . .
H6 H 0.2075 0.2444 0.0603 0.027 Uiso 1 1 calc R . .
C7 C 0.3081(3) 0.2293(3) 0.0898(3) 0.0169(12) Uani 1 1 d . . .
H7 H 0.3101 0.2331 0.0522 0.020 Uiso 1 1 calc R . .
C8 C 0.4283(3) 0.1905(3) 0.0573(3) 0.0163(12) Uani 1 1 d . . .
C9 C 0.3820(3) 0.1386(3) 0.0283(3) 0.0208(13) Uani 1 1 d . . .
H9 H 0.3602 0.1141 0.0489 0.025 Uiso 1 1 calc R . .
C10 C 0.3677(3) 0.1227(4) -0.0299(3) 0.0283(15) Uani 1 1 d . . .
H10 H 0.3368 0.0865 -0.0488 0.034 Uiso 1 1 calc R . .
C11 C 0.3978(3) 0.1587(4) -0.0614(3) 0.0310(16) Uani 1 1 d . . .
H11 H 0.3863 0.1488 -0.1020 0.037 Uiso 1 1 calc R . .
C12 C 0.4443(4) 0.2088(4) -0.0331(3) 0.0314(16) Uani 1 1 d . . .
H12 H 0.4659 0.2331 -0.0540 0.038 Uiso 1 1 calc R . .
C13 C 0.4605(3) 0.2246(3) 0.0264(3) 0.0201(13) Uani 1 1 d . . .
H13 H 0.4935 0.2588 0.0457 0.024 Uiso 1 1 calc R . .
C14 C 0.4516(3) 0.3777(3) 0.0739(3) 0.0172(13) Uani 1 1 d . . .
C15 C 0.3863(3) 0.3768(3) 0.0700(3) 0.0202(13) Uani 1 1 d . . .
H15 H 0.3783 0.3643 0.1038 0.024 Uiso 1 1 calc R . .
C16 C 0.3324(3) 0.3936(3) 0.0180(3) 0.0292(16) Uani 1 1 d . . .
H16 H 0.2883 0.3943 0.0168 0.035 Uiso 1 1 calc R . .
C17 C 0.3433(3) 0.4093(4) -0.0324(3) 0.0342(17) Uani 1 1 d . . .
H17 H 0.3065 0.4196 -0.0685 0.041 Uiso 1 1 calc R . .
C18 C 0.4071(4) 0.4101(4) -0.0299(3) 0.0316(16) Uani 1 1 d . . .
H18 H 0.4145 0.4210 -0.0643 0.038 Uiso 1 1 calc R . .
C19 C 0.4616(3) 0.3949(4) 0.0232(3) 0.0289(16) Uani 1 1 d . . .
H19 H 0.5058 0.3963 0.0247 0.035 Uiso 1 1 calc R . .
C20 C 0.5909(3) 0.3471(3) 0.1261(2) 0.0156(12) Uani 1 1 d . . .
C21 C 0.6135(3) 0.4061(4) 0.1057(3) 0.0235(14) Uani 1 1 d . . .
H21 H 0.5895 0.4486 0.1001 0.028 Uiso 1 1 calc R . .
C22 C 0.6701(3) 0.4033(4) 0.0935(3) 0.0322(17) Uani 1 1 d . . .
H22 H 0.6839 0.4435 0.0789 0.039 Uiso 1 1 calc R . .
C23 C 0.7063(3) 0.3428(4) 0.1025(3) 0.0361(18) Uani 1 1 d . . .
H23 H 0.7453 0.3411 0.0945 0.043 Uiso 1 1 calc R . .
C24 C 0.6858(4) 0.2846(4) 0.1231(3) 0.0346(17) Uani 1 1 d . . .
H24 H 0.7108 0.2427 0.1295 0.042 Uiso 1 1 calc R . .
C25 C 0.6286(3) 0.2871(3) 0.1347(3) 0.0241(14) Uani 1 1 d . . .
H25 H 0.6150 0.2465 0.1489 0.029 Uiso 1 1 calc R . .
C26 C 0.4808(3) 0.0703(3) 0.1453(3) 0.0159(12) Uani 1 1 d . B .
C27 C 0.4356(3) 0.0200(3) 0.1488(3) 0.0239(14) Uani 1 1 d D . .
C28 C 0.4336(4) -0.0454(4) 0.1239(3) 0.041(2) Uani 1 1 d . B .
H28 H 0.4026 -0.0793 0.1256 0.050 Uiso 1 1 calc R . .
C29 C 0.4762(5) -0.0616(4) 0.0968(4) 0.055(3) Uani 1 1 d . . .
H29 H 0.4747 -0.1066 0.0804 0.066 Uiso 1 1 calc R B .
C30 C 0.5204(5) -0.0132(4) 0.0936(3) 0.042(2) Uani 1 1 d . B .
H30 H 0.5492 -0.0250 0.0746 0.050 Uiso 1 1 calc R . .
C31 C 0.5242(3) 0.0526(3) 0.1173(3) 0.0207(14) Uani 1 1 d . . .
C32 C 0.3923(8) 0.0363(17) 0.1826(7) 0.028(8) Uani 0.50 1 d PD B 1
H32 H 0.4110 0.0801 0.2049 0.033 Uiso 0.50 1 calc PR B 1
C33 C 0.4008(16) -0.0196(15) 0.2299(12) 0.011(7) Uani 0.50 1 d PDU B 1
H33A H 0.3895 -0.0654 0.2111 0.016 Uiso 0.50 1 calc PR B 1
H33B H 0.3711 -0.0090 0.2498 0.016 Uiso 0.50 1 calc PR B 1
H33C H 0.4473 -0.0198 0.2590 0.016 Uiso 0.50 1 calc PR B 1
C34 C 0.3172(6) 0.0506(8) 0.1472(7) 0.025(3) Uani 0.50 1 d PDU B 1
H34A H 0.3118 0.0891 0.1196 0.037 Uiso 0.50 1 calc PR B 1
H34B H 0.2965 0.0631 0.1745 0.037 Uiso 0.50 1 calc PR B 1
H34C H 0.2956 0.0087 0.1251 0.037 Uiso 0.50 1 calc PR B 1
C35 C 0.5758(3) 0.1034(3) 0.1148(3) 0.0193(13) Uani 1 1 d . B .
H35 H 0.5594 0.1514 0.1172 0.023 Uiso 1 1 calc R . .
C36 C 0.6428(3) 0.0937(3) 0.1680(3) 0.0297(16) Uani 1 1 d . . .
H36A H 0.6364 0.1013 0.2046 0.045 Uiso 1 1 calc R B .
H36B H 0.6753 0.1274 0.1656 0.045 Uiso 1 1 calc R . .
H36C H 0.6593 0.0463 0.1677 0.045 Uiso 1 1 calc R . .
C37 C 0.5863(4) 0.0988(3) 0.0574(3) 0.0340(18) Uani 1 1 d . . .
H37A H 0.6074 0.0542 0.0560 0.051 Uiso 1 1 calc R B .
H37B H 0.6152 0.1371 0.0558 0.051 Uiso 1 1 calc R . .
H37C H 0.5430 0.1021 0.0237 0.051 Uiso 1 1 calc R . .
C38 C 0.5701(3) 0.4734(3) 0.1972(3) 0.0157(12) Uani 1 1 d . . .
C39 C 0.5359(3) 0.5342(3) 0.1708(3) 0.0239(14) Uani 1 1 d . . .
C40 C 0.5721(4) 0.5968(4) 0.1756(3) 0.0318(17) Uani 1 1 d . . .
H40 H 0.5491 0.6383 0.1580 0.038 Uiso 1 1 calc R . .
C41 C 0.6409(4) 0.5976(4) 0.2057(3) 0.0376(18) Uani 1 1 d . . .
H41 H 0.6652 0.6393 0.2079 0.045 Uiso 1 1 calc R . .
C42 C 0.6743(4) 0.5375(3) 0.2325(3) 0.0289(15) Uani 1 1 d . . .
H42 H 0.7216 0.5387 0.2533 0.035 Uiso 1 1 calc R . .
C43 C 0.6407(3) 0.4761(3) 0.2297(3) 0.0192(13) Uani 1 1 d . . .
C44 C 0.4604(3) 0.5377(3) 0.1379(3) 0.0269(15) Uani 1 1 d . . .
H44 H 0.4424 0.4894 0.1361 0.032 Uiso 1 1 calc R . .
C45 C 0.4279(4) 0.5838(4) 0.1691(3) 0.0408(19) Uani 1 1 d . . .
H45A H 0.4383 0.5657 0.2089 0.061 Uiso 1 1 calc R . .
H45B H 0.3793 0.5841 0.1465 0.061 Uiso 1 1 calc R . .
H45C H 0.4452 0.6314 0.1719 0.061 Uiso 1 1 calc R . .
C46 C 0.4392(4) 0.5636(5) 0.0741(3) 0.043(2) Uani 1 1 d . . .
H46A H 0.4532 0.6122 0.0745 0.065 Uiso 1 1 calc R . .
H46B H 0.3905 0.5604 0.0533 0.065 Uiso 1 1 calc R . .
H46C H 0.4605 0.5348 0.0537 0.065 Uiso 1 1 calc R . .
C47 C 0.6799(3) 0.4134(3) 0.2644(3) 0.0213(13) Uani 1 1 d . . .
H47 H 0.6531 0.3708 0.2465 0.026 Uiso 1 1 calc R . .
C48 C 0.6852(5) 0.4190(5) 0.3273(3) 0.048(2) Uani 1 1 d . . .
H48A H 0.7140 0.4584 0.3470 0.072 Uiso 1 1 calc R . .
H48B H 0.7044 0.3759 0.3487 0.072 Uiso 1 1 calc R . .
H48C H 0.6405 0.4262 0.3269 0.072 Uiso 1 1 calc R . .
C49 C 0.7485(3) 0.4036(4) 0.2639(3) 0.0305(16) Uani 1 1 d . . .
H49A H 0.7450 0.4055 0.2231 0.046 Uiso 1 1 calc R . .
H49B H 0.7667 0.3583 0.2812 0.046 Uiso 1 1 calc R . .
H49C H 0.7784 0.4408 0.2871 0.046 Uiso 1 1 calc R . .
C51 C 0.2585(15) 0.8230(10) -0.0137(12) 0.085(17) Uani 0.50 1 d PD C -1
C52 C 0.3151(13) 0.7891(10) 0.0262(12) 0.065(11) Uani 0.50 1 d PD C -1
H52 H 0.3570 0.8123 0.0416 0.078 Uiso 0.50 1 calc PR C -1
C53 C 0.3098(11) 0.7212(10) 0.0433(14) 0.075(14) Uani 0.50 1 d PD C -1
H53 H 0.3486 0.6976 0.0697 0.090 Uiso 0.50 1 calc PR C -1
C54 C 0.2483(12) 0.6877(11) 0.0220(14) 0.065(11) Uani 0.50 1 d PD C -1
H54 H 0.2448 0.6417 0.0347 0.078 Uiso 0.50 1 calc PR C -1
C55 C 0.1919(12) 0.7215(13) -0.0179(14) 0.101(18) Uani 0.50 1 d PD C -1
H55 H 0.1493 0.6997 -0.0311 0.121 Uiso 0.50 1 calc PR C -1
C56 C 0.1982(14) 0.7873(13) -0.0385(14) 0.11(2) Uani 0.50 1 d PD C -1
H56 H 0.1612 0.8080 -0.0696 0.128 Uiso 0.50 1 calc PR C -1
C57 C 0.2591(11) 0.8979(9) -0.0346(10) 0.079(7) Uani 0.50 1 d PD C -1
H57A H 0.2621 0.8975 -0.0732 0.118 Uiso 0.50 1 calc PR C -1
H57B H 0.2977 0.9227 -0.0059 0.118 Uiso 0.50 1 calc PR C -1
H57C H 0.2178 0.9215 -0.0382 0.118 Uiso 0.50 1 calc PR C -1
C61 C 0.4011(11) 0.7809(18) 0.2576(11) 0.095(10) Uani 0.50 1 d PDU A -1
H61 H 0.3617 0.7788 0.2651 0.113 Uiso 0.50 1 calc PR A -1
C64 C 0.5775(12) 0.788(2) 0.2201(17) 0.082(9) Uani 0.50 1 d PDU A -1
H64A H 0.6179 0.7759 0.2551 0.124 Uiso 0.50 1 calc PR A -1
H64B H 0.5818 0.8348 0.2069 0.124 Uiso 0.50 1 calc PR A -1
H64C H 0.5720 0.7544 0.1884 0.124 Uiso 0.50 1 calc PR A -1
C58 C 0.5164(8) 0.7842(9) 0.2357(8) 0.077(9) Uani 0.50 1 d PD A -1
C59 C 0.4547(9) 0.7725(12) 0.1897(6) 0.106(13) Uani 0.50 1 d PDU A -1
H59 H 0.4518 0.7658 0.1506 0.127 Uiso 0.50 1 calc PR A -1
C32A C 0.3855(6) 0.0281(18) 0.1770(7) 0.040(10) Uani 0.50 1 d PD B 2
H32A H 0.3862 0.0769 0.1915 0.047 Uiso 0.50 1 calc PR B 2
C33A C 0.399(3) -0.024(2) 0.2277(18) 0.049(16) Uani 0.50 1 d PDU B 2
H33D H 0.3791 -0.0694 0.2112 0.073 Uiso 0.50 1 calc PR B 2
H33E H 0.3783 -0.0071 0.2540 0.073 Uiso 0.50 1 calc PR B 2
H33F H 0.4470 -0.0295 0.2500 0.073 Uiso 0.50 1 calc PR B 2
C34A C 0.3163(7) 0.0109(11) 0.1285(8) 0.044(5) Uani 0.50 1 d PD B 2
H34D H 0.3093 0.0381 0.0930 0.066 Uiso 0.50 1 calc PR B 2
H34E H 0.2815 0.0224 0.1426 0.066 Uiso 0.50 1 calc PR B 2
H34F H 0.3141 -0.0389 0.1192 0.066 Uiso 0.50 1 calc PR B 2
C60 C 0.3971(7) 0.7707(9) 0.2007(9) 0.077(7) Uani 0.50 1 d PD A -1
H60 H 0.3549 0.7625 0.1692 0.093 Uiso 0.50 1 calc PR A -1
C63 C 0.5206(11) 0.7923(14) 0.2930(7) 0.099(12) Uani 0.50 1 d PD A -1
H63 H 0.5631 0.7967 0.3250 0.118 Uiso 0.50 1 calc PR A -1


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes.
 Two toluene molecules, and one isopropyl group (C32-C34) are disordered
 and were modelled with two positions for each atom with a set occupancy
 of 50% using geometry restraints. Li1 and Li4 were refined with 50%
 occupancy, Li2 and Li3 with full occupancy in the half molecule; giving
 a total of 6 Li per full molecule. 
;

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
P1 N1 1.655(5) . ?
P1 C1 1.698(6) . ?
P1 C2 1.840(6) . ?
P1 C8 1.843(6) . ?
N1 C26 1.441(7) . ?
N1 Li1 1.94(2) . ?
N1 Li1 1.97(2) 2_655 ?
N1 Li2 2.014(13) 2_655 ?
C1 P2 1.697(5) . ?
C1 Li2 2.136(13) 2_655 ?
C1 Li3 2.259(12) 2_655 ?
C1 Li3 2.396(13) . ?
Li1 N1 1.97(2) 2_655 ?
Li1 C3 2.58(3) . ?
C62 C63 1.390(6) . ?
C62 C61 1.392(6) . ?
C62 H62 0.9500 . ?
P2 N2 1.636(5) . ?
P2 C14 1.839(6) . ?
P2 C20 1.847(6) . ?
N2 C38 1.435(7) . ?
N2 Li4 1.888(7) . ?
N2 Li3 2.614(12) 2_655 ?
C2 C7 1.391(8) . ?
C2 C3 1.431(8) . ?
C2 Li3 2.759(13) . ?
Li2 N1 2.014(13) 2_655 ?
Li2 C3 2.107(14) . ?
Li2 C1 2.136(13) 2_655 ?
Li2 P1 2.576(11) 2_655 ?
Li2 C4 2.757(13) . ?
Li2 Li1 2.94(3) 2_655 ?
C3 C4 1.399(9) . ?
C3 Li3 2.236(12) . ?
Li3 C1 2.259(12) 2_655 ?
Li3 Li3 2.41(2) 2_655 ?
Li3 N2 2.614(12) 2_655 ?
Li3 P2 2.925(11) 2_655 ?
C4 C5 1.412(10) . ?
C4 H4 0.9500 . ?
Li4 N2 1.888(7) 2_655 ?
Li4 Li3 3.013(17) 2_655 ?
C5 C6 1.385(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.385(8) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.391(8) . ?
C8 C9 1.394(8) . ?
C9 C10 1.379(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.369(10) . ?
C11 H11 0.9500 . ?
C12 C13 1.399(9) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.391(8) . ?
C14 C19 1.393(9) . ?
C15 C16 1.388(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.392(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.370(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.404(10) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C25 1.381(9) . ?
C20 C21 1.407(9) . ?
C21 C22 1.384(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.372(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.374(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.390(9) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.410(8) . ?
C26 C31 1.418(8) . ?
C27 C28 1.390(10) . ?
C27 C32A 1.521(7) . ?
C27 C32 1.523(7) . ?
C28 C29 1.383(12) . ?
C28 H28 0.9500 . ?
C29 C30 1.365(11) . ?
C29 H29 0.9500 . ?
C30 C31 1.382(9) . ?
C30 H30 0.9500 . ?
C31 C35 1.511(8) . ?
C32 C34 1.540(7) . ?
C32 C33 1.541(7) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C37 1.526(8) . ?
C35 C36 1.535(9) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.398(9) . ?
C38 C43 1.425(8) . ?
C39 C40 1.416(9) . ?
C39 C44 1.519(9) . ?
C40 C41 1.383(11) . ?
C40 H40 0.9500 . ?
C41 C42 1.382(10) . ?
C41 H41 0.9500 . ?
C42 C43 1.375(9) . ?
C42 H42 0.9500 . ?
C43 C47 1.525(8) . ?
C44 C45 1.524(9) . ?
C44 C46 1.536(9) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C49 1.514(9) . ?
C47 C48 1.516(9) . ?
C47 H47 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C51 C56 1.389(6) . ?
C51 C52 1.392(6) . ?
C51 C57 1.531(7) . ?
C52 C53 1.388(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.388(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.392(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.389(6) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C61 C60 1.386(6) . ?
C61 H61 0.9500 . ?
C64 C58 1.532(7) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C58 C63 1.389(6) . ?
C58 C59 1.389(6) . ?
C59 C60 1.390(6) . ?
C59 H59 0.9500 . ?
C32A C33A 1.540(7) . ?
C32A C34A 1.540(7) . ?
C32A H32A 1.0000 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C60 H60 0.9500 . ?
C63 H63 0.9500 . ?

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 P1 C1 105.4(3) . . ?
N1 P1 C2 110.7(3) . . ?
C1 P1 C2 109.5(3) . . ?
N1 P1 C8 106.3(3) . . ?
C1 P1 C8 120.8(3) . . ?
C2 P1 C8 104.1(3) . . ?
C26 N1 P1 122.7(4) . . ?
C26 N1 Li1 107.9(7) . . ?
P1 N1 Li1 107.1(8) . . ?
C26 N1 Li1 109.8(8) . 2_655 ?
P1 N1 Li1 126.2(7) . 2_655 ?
Li1 N1 Li1 40.5(12) . 2_655 ?
C26 N1 Li2 130.1(5) . 2_655 ?
P1 N1 Li2 88.6(4) . 2_655 ?
Li1 N1 Li2 96.1(8) . 2_655 ?
Li1 N1 Li2 63.7(9) 2_655 2_655 ?
P2 C1 P1 131.8(4) . . ?
P2 C1 Li2 122.2(5) . 2_655 ?
P1 C1 Li2 83.6(4) . 2_655 ?
P2 C1 Li3 94.3(4) . 2_655 ?
P1 C1 Li3 134.0(4) . 2_655 ?
Li2 C1 Li3 68.6(5) 2_655 2_655 ?
P2 C1 Li3 110.3(4) . . ?
P1 C1 Li3 95.6(4) . . ?
Li2 C1 Li3 108.6(5) 2_655 . ?
Li3 C1 Li3 62.3(5) 2_655 . ?
N1 Li1 N1 138.1(12) . 2_655 ?
N1 Li1 C3 92.3(10) . . ?
N1 Li1 C3 111.5(10) 2_655 . ?
C63 C62 C61 119.8(5) . . ?
C63 C62 H62 120.1 . . ?
C61 C62 H62 120.1 . . ?
N2 P2 C1 107.7(3) . . ?
N2 P2 C14 113.9(3) . . ?
C1 P2 C14 112.2(3) . . ?
N2 P2 C20 105.9(3) . . ?
C1 P2 C20 115.9(3) . . ?
C14 P2 C20 101.2(3) . . ?
C38 N2 P2 123.1(4) . . ?
C38 N2 Li4 93.1(5) . . ?
P2 N2 Li4 139.6(4) . . ?
C38 N2 Li3 134.3(4) . 2_655 ?
P2 N2 Li3 83.6(3) . 2_655 ?
Li4 N2 Li3 82.3(5) . 2_655 ?
C7 C2 C3 122.6(5) . . ?
C7 C2 P1 122.3(4) . . ?
C3 C2 P1 115.0(4) . . ?
C7 C2 Li3 131.1(5) . . ?
C3 C2 Li3 53.9(4) . . ?
P1 C2 Li3 81.0(3) . . ?
N1 Li2 C3 132.3(9) 2_655 . ?
N1 Li2 C1 79.9(4) 2_655 2_655 ?
C3 Li2 C1 115.7(6) . 2_655 ?
N1 Li2 P1 40.0(2) 2_655 2_655 ?
C3 Li2 P1 143.0(7) . 2_655 ?
C1 Li2 P1 40.9(2) 2_655 2_655 ?
N1 Li2 C4 152.4(7) 2_655 . ?
C3 Li2 C4 29.8(3) . . ?
C1 Li2 C4 124.3(5) 2_655 . ?
P1 Li2 C4 164.9(5) 2_655 . ?
N1 Li2 Li1 40.9(5) 2_655 2_655 ?
C3 Li2 Li1 93.0(7) . 2_655 ?
C1 Li2 Li1 86.5(7) 2_655 2_655 ?
P1 Li2 Li1 62.9(6) 2_655 2_655 ?
C4 Li2 Li1 120.3(7) . 2_655 ?
C4 C3 C2 114.4(6) . . ?
C4 C3 Li2 101.8(6) . . ?
C2 C3 Li2 143.7(6) . . ?
C4 C3 Li3 117.3(6) . . ?
C2 C3 Li3 95.0(5) . . ?
Li2 C3 Li3 69.5(4) . . ?
C4 C3 Li1 136.0(7) . . ?
C2 C3 Li1 96.4(7) . . ?
Li2 C3 Li1 52.2(7) . . ?
Li3 C3 Li1 88.5(6) . . ?
C3 Li3 C1 106.1(5) . 2_655 ?
C3 Li3 C1 93.9(5) . . ?
C1 Li3 C1 112.0(5) 2_655 . ?
C3 Li3 Li3 129.4(4) . 2_655 ?
C1 Li3 Li3 61.6(5) 2_655 2_655 ?
C1 Li3 Li3 56.0(5) . 2_655 ?
C3 Li3 N2 141.7(5) . 2_655 ?
C1 Li3 N2 66.6(3) 2_655 2_655 ?
C1 Li3 N2 124.1(4) . 2_655 ?
Li3 Li3 N2 82.0(4) 2_655 2_655 ?
C3 Li3 C2 31.1(3) . . ?
C1 Li3 C2 130.6(5) 2_655 . ?
C1 Li3 C2 67.8(3) . . ?
Li3 Li3 C2 118.4(5) 2_655 . ?
N2 Li3 C2 157.1(5) 2_655 . ?
C3 Li3 P2 121.9(5) . 2_655 ?
C1 Li3 P2 35.4(2) 2_655 2_655 ?
C1 Li3 P2 133.8(4) . 2_655 ?
Li3 Li3 P2 78.0(5) 2_655 2_655 ?
N2 Li3 P2 33.77(18) 2_655 2_655 ?
C2 Li3 P2 152.9(4) . 2_655 ?
C3 C4 C5 123.4(6) . . ?
C3 C4 Li2 48.4(5) . . ?
C5 C4 Li2 171.6(6) . . ?
C3 C4 H4 118.3 . . ?
C5 C4 H4 118.3 . . ?
Li2 C4 H4 69.9 . . ?
N2 Li4 N2 137.5(8) . 2_655 ?
N2 Li4 Li3 59.3(4) . 2_655 ?
N2 Li4 Li3 81.2(5) 2_655 2_655 ?
C6 C5 C4 119.6(6) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C7 C6 C5 119.4(6) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C6 C7 C2 120.5(6) . . ?
C6 C7 H7 119.8 . . ?
C2 C7 H7 119.8 . . ?
C13 C8 C9 118.4(6) . . ?
C13 C8 P1 122.3(5) . . ?
C9 C8 P1 119.2(5) . . ?
C10 C9 C8 120.5(6) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 121.0(6) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C12 C11 C10 118.9(6) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
C11 C12 C13 120.8(6) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C8 C13 C12 120.3(6) . . ?
C8 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C19 117.9(6) . . ?
C15 C14 P2 116.5(4) . . ?
C19 C14 P2 125.5(5) . . ?
C16 C15 C14 121.7(6) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C15 C16 C17 119.5(6) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C18 C17 C16 119.9(6) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 120.3(6) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C14 C19 C18 120.6(6) . . ?
C14 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C25 C20 C21 116.9(5) . . ?
C25 C20 P2 121.4(5) . . ?
C21 C20 P2 121.5(5) . . ?
C22 C21 C20 121.3(6) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C23 C22 C21 120.2(6) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 119.8(6) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C23 C24 C25 120.1(7) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C20 C25 C24 121.7(6) . . ?
C20 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
C27 C26 C31 119.1(5) . . ?
C27 C26 N1 122.3(5) . . ?
C31 C26 N1 118.4(5) . . ?
C28 C27 C26 119.3(6) . . ?
C28 C27 C32A 113.3(13) . . ?
C26 C27 C32A 127.4(14) . . ?
C28 C27 C32 120.8(14) . . ?
C26 C27 C32 119.8(13) . . ?
C32A C27 C32 8.3(19) . . ?
C29 C28 C27 120.7(6) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C30 C29 C28 120.3(7) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C31 121.3(7) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 H30 119.3 . . ?
C30 C31 C26 119.3(6) . . ?
C30 C31 C35 119.3(6) . . ?
C26 C31 C35 121.4(5) . . ?
C27 C32 C34 118.6(12) . . ?
C27 C32 C33 111.1(18) . . ?
C34 C32 C33 109.4(18) . . ?
C27 C32 H32 105.6 . . ?
C34 C32 H32 105.6 . . ?
C33 C32 H32 105.6 . . ?
C31 C35 C37 113.2(5) . . ?
C31 C35 C36 110.9(5) . . ?
C37 C35 C36 110.0(6) . . ?
C31 C35 H35 107.5 . . ?
C37 C35 H35 107.5 . . ?
C36 C35 H35 107.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C43 119.0(5) . . ?
C39 C38 N2 121.4(5) . . ?
C43 C38 N2 119.3(5) . . ?
C38 C39 C40 119.7(6) . . ?
C38 C39 C44 123.1(6) . . ?
C40 C39 C44 117.2(6) . . ?
C41 C40 C39 120.2(6) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C42 C41 C40 119.9(7) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C43 C42 C41 121.5(7) . . ?
C43 C42 H42 119.2 . . ?
C41 C42 H42 119.2 . . ?
C42 C43 C38 119.6(6) . . ?
C42 C43 C47 118.7(6) . . ?
C38 C43 C47 121.6(5) . . ?
C39 C44 C45 112.4(6) . . ?
C39 C44 C46 112.3(6) . . ?
C45 C44 C46 108.7(6) . . ?
C39 C44 H44 107.8 . . ?
C45 C44 H44 107.8 . . ?
C46 C44 H44 107.8 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C49 C47 C48 110.5(6) . . ?
C49 C47 C43 115.3(5) . . ?
C48 C47 C43 108.3(5) . . ?
C49 C47 H47 107.5 . . ?
C48 C47 H47 107.5 . . ?
C43 C47 H47 107.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C56 C51 C52 119.7(5) . . ?
C56 C51 C57 116.7(18) . . ?
C52 C51 C57 123.6(18) . . ?
C53 C52 C51 119.7(5) . . ?
C53 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
C54 C53 C52 120.3(5) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C53 C54 C55 119.9(5) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 H54 120.1 . . ?
C56 C55 C54 119.6(5) . . ?
C56 C55 H55 120.2 . . ?
C54 C55 H55 120.2 . . ?
C55 C56 C51 120.1(6) . . ?
C55 C56 H56 119.9 . . ?
C51 C56 H56 119.9 . . ?
C60 C61 C62 120.0(5) . . ?
C60 C61 H61 120.0 . . ?
C62 C61 H61 120.0 . . ?
C63 C58 C59 119.9(5) . . ?
C63 C58 C64 122.9(18) . . ?
C59 C58 C64 117.2(17) . . ?
C58 C59 C60 120.0(5) . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C27 C32A C33A 112(3) . . ?
C27 C32A C34A 106.4(10) . . ?
C33A C32A C34A 107(3) . . ?
C27 C32A H32A 110.4 . . ?
C33A C32A H32A 110.4 . . ?
C34A C32A H32A 110.4 . . ?
C32A C33A H33D 109.5 . . ?
C32A C33A H33E 109.5 . . ?
H33D C33A H33E 109.5 . . ?
C32A C33A H33F 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C32A C34A H34D 109.5 . . ?
C32A C34A H34E 109.5 . . ?
H34D C34A H34E 109.5 . . ?
C32A C34A H34F 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C61 C60 C59 120.1(5) . . ?
C61 C60 H60 120.0 . . ?
C59 C60 H60 120.0 . . ?
C58 C63 C62 120.0(5) . . ?
C58 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.944
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.944
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.090
_database_code_depnum_ccdc_archive 'CCDC 997648'
#######################################################################
#
#                 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_compound9

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66.50 H88.50 Li3 N2 O4 P2'
_chemical_formula_weight         1062.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

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

_cell_length_a                   13.564(3)
_cell_length_b                   19.665(4)
_cell_length_c                   23.258(5)
_cell_angle_alpha                88.59(3)
_cell_angle_beta                 88.44(3)
_cell_angle_gamma                79.17(3)
_cell_volume                     6090(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    51591
_cell_measurement_theta_min      0.88
_cell_measurement_theta_max      31.50

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2290
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9905
_exptl_absorpt_correction_T_max  0.9964
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71090
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'Australian Synchrotron'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_measurement_device_type  'ADSC quantum 210r'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            125112
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_sigmaI/netI    0.0578
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         0.88
_diffrn_reflns_theta_max         31.50
_reflns_number_total             34301
_reflns_number_gt                24850
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0766P)²+2.2040P] 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     SHELXL
_refine_ls_extinction_coef       0.0358(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         34301
_refine_ls_number_parameters     1534
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0566
_refine_ls_wR_factor_ref         0.1558
_refine_ls_wR_factor_gt          0.1406
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.02115(3) 0.21135(2) 0.814571(17) 0.02084(9) Uani 1 1 d . . .
O1 O -0.29288(9) 0.24053(7) 0.91972(5) 0.0315(3) Uani 1 1 d . . .
N1 N -0.09683(10) 0.20909(7) 0.82398(6) 0.0236(3) Uani 1 1 d . . .
C1 C 0.06312(12) 0.27770(8) 0.84399(7) 0.0222(3) Uani 1 1 d . . .
Li1 Li -0.1578(2) 0.25036(16) 0.89369(13) 0.0281(6) Uani 1 1 d . . .
P2 P 0.02399(3) 0.31809(2) 0.905483(16) 0.01906(8) Uani 1 1 d . . .
O2 O 0.06693(13) 0.41566(8) 0.71344(7) 0.0447(4) Uani 1 1 d D . .
N2 N -0.07871(10) 0.30266(7) 0.93568(6) 0.0217(3) Uani 1 1 d . . .
C2 C 0.06453(12) 0.20818(9) 0.73891(7) 0.0253(3) Uani 1 1 d . A .
Li2 Li 0.1012(3) 0.34307(17) 0.77215(14) 0.0329(6) Uani 1 1 d . A .
P3 P 0.61744(3) 0.30044(2) 0.343039(17) 0.01989(8) Uani 1 1 d . B .
O3 O 0.24943(10) 0.35122(7) 0.79503(6) 0.0344(3) Uani 1 1 d . . .
N3 N 0.53543(10) 0.29712(7) 0.29465(6) 0.0228(3) Uani 1 1 d . B .
C3 C 0.14217(15) 0.24506(10) 0.72421(7) 0.0305(4) Uani 1 1 d . . .
Li3 Li 0.2165(2) 0.25163(17) 0.80664(14) 0.0319(6) Uani 1 1 d . A .
P4 P 0.54132(3) 0.19605(2) 0.421755(17) 0.02116(9) Uani 1 1 d . . .
O4 O 0.34366(11) 0.18438(8) 0.81681(6) 0.0414(3) Uani 1 1 d . . .
N4 N 0.43363(10) 0.20760(7) 0.39061(6) 0.0225(3) Uani 1 1 d . . .
C4 C 0.17343(17) 0.23978(11) 0.66561(8) 0.0384(4) Uani 1 1 d . A .
H4 H 0.2249 0.2638 0.6529 0.046 Uiso 1 1 calc R . .
Li4 Li 0.4232(2) 0.25452(16) 0.31689(12) 0.0280(6) Uani 1 1 d . B .
O5 O 0.30784(10) 0.25859(8) 0.26790(6) 0.0358(3) Uani 1 1 d D . .
C5 C 0.13377(17) 0.20182(11) 0.62563(8) 0.0389(4) Uani 1 1 d . . .
H5 H 0.1571 0.2010 0.5867 0.047 Uiso 1 1 calc R A .
Li5 Li 0.7638(3) 0.25745(17) 0.43765(15) 0.0356(7) Uani 1 1 d . . .
C6 C 0.06005(15) 0.16517(12) 0.64282(8) 0.0408(5) Uani 1 1 d . A .
H6 H 0.0334 0.1382 0.6160 0.049 Uiso 1 1 calc R . .
Li6 Li 0.7663(2) 0.17770(17) 0.35469(16) 0.0361(7) Uani 1 1 d . B .
O7 O 0.83082(12) 0.17961(8) 0.48842(6) 0.0421(3) Uani 1 1 d . C .
C7 C 0.02531(14) 0.16800(11) 0.69956(8) 0.0351(4) Uani 1 1 d . . .
H7 H -0.0250 0.1427 0.7117 0.042 Uiso 1 1 calc R A .
O8 O 0.85980(10) 0.10462(7) 0.31361(6) 0.0378(3) Uani 1 1 d . . .
C8 C 0.09180(13) 0.12770(9) 0.84235(8) 0.0274(3) Uani 1 1 d . . .
C9 C 0.14615(14) 0.07593(10) 0.80770(10) 0.0352(4) Uani 1 1 d . . .
H9 H 0.1488 0.0832 0.7672 0.042 Uiso 1 1 calc R . .
C10 C 0.19659(17) 0.01364(11) 0.83180(12) 0.0476(5) Uani 1 1 d . . .
H10 H 0.2335 -0.0209 0.8076 0.057 Uiso 1 1 calc R . .
C11 C 0.19310(18) 0.00199(12) 0.89039(13) 0.0538(6) Uani 1 1 d . . .
H11 H 0.2265 -0.0407 0.9066 0.065 Uiso 1 1 calc R . .
C12 C 0.14031(18) 0.05319(12) 0.92575(11) 0.0491(6) Uani 1 1 d . . .
H12 H 0.1381 0.0456 0.9662 0.059 Uiso 1 1 calc R . .
C13 C 0.09082(15) 0.11545(10) 0.90194(9) 0.0357(4) Uani 1 1 d . . .
H13 H 0.0558 0.1502 0.9265 0.043 Uiso 1 1 calc R . .
C14 C 0.01177(12) 0.41216(8) 0.88842(7) 0.0222(3) Uani 1 1 d . . .
C15 C -0.05007(13) 0.43770(9) 0.84255(7) 0.0268(3) Uani 1 1 d . . .
H15 H -0.0825 0.4069 0.8225 0.032 Uiso 1 1 calc R . .
C16 C -0.06508(14) 0.50690(10) 0.82562(8) 0.0327(4) Uani 1 1 d . . .
H16 H -0.1082 0.5232 0.7947 0.039 Uiso 1 1 calc R . .
C17 C -0.01686(14) 0.55260(9) 0.85401(9) 0.0333(4) Uani 1 1 d . . .
H17 H -0.0268 0.6000 0.8424 0.040 Uiso 1 1 calc R . .
C18 C 0.04529(14) 0.52864(9) 0.89899(8) 0.0311(4) Uani 1 1 d . . .
H18 H 0.0787 0.5595 0.9182 0.037 Uiso 1 1 calc R . .
C19 C 0.05916(13) 0.45916(9) 0.91634(7) 0.0255(3) Uani 1 1 d . . .
H19 H 0.1015 0.4434 0.9477 0.031 Uiso 1 1 calc R . .
C20 C 0.12387(12) 0.30514(8) 0.95925(6) 0.0215(3) Uani 1 1 d . . .
C21 C 0.21021(12) 0.25557(9) 0.94998(7) 0.0263(3) Uani 1 1 d . . .
H21 H 0.2165 0.2288 0.9162 0.032 Uiso 1 1 calc R . .
C22 C 0.28753(14) 0.24437(11) 0.98915(8) 0.0325(4) Uani 1 1 d . . .
H22 H 0.3455 0.2099 0.9821 0.039 Uiso 1 1 calc R . .
C23 C 0.28003(14) 0.28359(10) 1.03865(8) 0.0321(4) Uani 1 1 d . . .
H23 H 0.3339 0.2776 1.0647 0.039 Uiso 1 1 calc R . .
C24 C 0.19334(14) 0.33139(10) 1.04942(7) 0.0291(3) Uani 1 1 d . . .
H24 H 0.1870 0.3575 1.0836 0.035 Uiso 1 1 calc R . .
C25 C 0.11511(13) 0.34176(9) 1.01061(7) 0.0246(3) Uani 1 1 d . . .
H25 H 0.0553 0.3740 1.0191 0.030 Uiso 1 1 calc R . .
C26 C -0.16185(12) 0.18009(9) 0.79017(7) 0.0247(3) Uani 1 1 d . . .
C27 C -0.21342(13) 0.22028(10) 0.74459(7) 0.0280(3) Uani 1 1 d . . .
C28 C -0.28325(15) 0.19335(11) 0.71339(8) 0.0360(4) Uani 1 1 d . . .
H28 H -0.3171 0.2202 0.6828 0.043 Uiso 1 1 calc R . .
C29 C -0.30419(16) 0.12815(12) 0.72611(9) 0.0409(5) Uani 1 1 d . . .
H29 H -0.3511 0.1102 0.7041 0.049 Uiso 1 1 calc R . .
C30 C -0.25606(15) 0.08959(11) 0.77109(9) 0.0370(4) Uani 1 1 d . . .
H30 H -0.2711 0.0452 0.7800 0.044 Uiso 1 1 calc R . .
C31 C -0.18570(14) 0.11420(9) 0.80393(8) 0.0293(3) Uani 1 1 d . . .
C32 C -0.19556(14) 0.29345(10) 0.73251(8) 0.0300(4) Uani 1 1 d . . .
H32 H -0.1235 0.2936 0.7404 0.036 Uiso 1 1 calc R . .
C33 C -0.25940(15) 0.34434(10) 0.77363(9) 0.0382(4) Uani 1 1 d . . .
H33A H -0.3307 0.3444 0.7677 0.057 Uiso 1 1 calc R . .
H33B H -0.2456 0.3909 0.7661 0.057 Uiso 1 1 calc R . .
H33C H -0.2428 0.3302 0.8134 0.057 Uiso 1 1 calc R . .
C34 C -0.2140(2) 0.31832(14) 0.67028(10) 0.0544(6) Uani 1 1 d . . .
H34A H -0.2852 0.3216 0.6619 0.082 Uiso 1 1 calc R . .
H34B H -0.1731 0.2854 0.6443 0.082 Uiso 1 1 calc R . .
H34C H -0.1956 0.3639 0.6648 0.082 Uiso 1 1 calc R . .
C35 C -0.13831(15) 0.07049(10) 0.85418(9) 0.0350(4) Uani 1 1 d . . .
H35 H -0.0909 0.0966 0.8722 0.042 Uiso 1 1 calc R . .
C36 C -0.21587(19) 0.05868(13) 0.90046(10) 0.0475(5) Uani 1 1 d . . .
H36A H -0.2514 0.1034 0.9145 0.071 Uiso 1 1 calc R . .
H36B H -0.1818 0.0314 0.9324 0.071 Uiso 1 1 calc R . .
H36C H -0.2641 0.0336 0.8841 0.071 Uiso 1 1 calc R . .
C37 C -0.07725(19) 0.00114(11) 0.83510(12) 0.0501(6) Uani 1 1 d . . .
H37A H -0.1223 -0.0270 0.8194 0.075 Uiso 1 1 calc R . .
H37B H -0.0425 -0.0232 0.8682 0.075 Uiso 1 1 calc R . .
H37C H -0.0278 0.0091 0.8054 0.075 Uiso 1 1 calc R . .
C38 C -0.12369(12) 0.32487(9) 0.98932(7) 0.0231(3) Uani 1 1 d . . .
C39 C -0.20319(13) 0.38310(9) 0.99268(7) 0.0260(3) Uani 1 1 d . . .
C40 C -0.25408(14) 0.39965(11) 1.04503(8) 0.0337(4) Uani 1 1 d . . .
H40 H -0.3079 0.4383 1.0466 0.040 Uiso 1 1 calc R . .
C41 C -0.22791(16) 0.36098(12) 1.09475(8) 0.0382(4) Uani 1 1 d . . .
H41 H -0.2622 0.3734 1.1302 0.046 Uiso 1 1 calc R . .
C42 C -0.15097(16) 0.30409(11) 1.09175(8) 0.0353(4) Uani 1 1 d . . .
H42 H -0.1323 0.2778 1.1259 0.042 Uiso 1 1 calc R . .
C43 C -0.09948(13) 0.28385(9) 1.04010(7) 0.0274(3) Uani 1 1 d . . .
C44 C -0.24010(13) 0.42649(9) 0.93992(8) 0.0287(3) Uani 1 1 d . . .
H44 H -0.1974 0.4071 0.9063 0.034 Uiso 1 1 calc R . .
C45 C -0.34955(15) 0.42275(11) 0.92689(10) 0.0380(4) Uani 1 1 d . . .
H45A H -0.3564 0.3742 0.9245 0.057 Uiso 1 1 calc R . .
H45B H -0.3680 0.4467 0.8902 0.057 Uiso 1 1 calc R . .
H45C H -0.3940 0.4450 0.9577 0.057 Uiso 1 1 calc R . .
C46 C -0.22903(15) 0.50197(10) 0.94562(9) 0.0353(4) Uani 1 1 d . . .
H46A H -0.2711 0.5226 0.9780 0.053 Uiso 1 1 calc R . .
H46B H -0.2503 0.5277 0.9101 0.053 Uiso 1 1 calc R . .
H46C H -0.1587 0.5039 0.9525 0.053 Uiso 1 1 calc R . .
C47 C -0.02579(14) 0.21555(10) 1.03795(8) 0.0311(4) Uani 1 1 d . . .
H47 H 0.0228 0.2187 1.0053 0.037 Uiso 1 1 calc R . .
C48 C -0.08151(16) 0.15642(10) 1.02542(9) 0.0365(4) Uani 1 1 d . . .
H48A H -0.1306 0.1528 1.0565 0.055 Uiso 1 1 calc R . .
H48B H -0.0331 0.1127 1.0229 0.055 Uiso 1 1 calc R . .
H48C H -0.1162 0.1661 0.9889 0.055 Uiso 1 1 calc R . .
C49 C 0.03450(19) 0.19819(13) 1.09271(10) 0.0491(6) Uani 1 1 d . . .
H49A H 0.0641 0.2379 1.1029 0.074 Uiso 1 1 calc R . .
H49B H 0.0880 0.1580 1.0861 0.074 Uiso 1 1 calc R . .
H49C H -0.0100 0.1876 1.1242 0.074 Uiso 1 1 calc R . .
C50 C -0.37344(14) 0.23771(12) 0.88039(8) 0.0352(4) Uani 1 1 d . . .
H50A H -0.3512 0.2023 0.8509 0.042 Uiso 1 1 calc R . .
H50B H -0.3950 0.2832 0.8608 0.042 Uiso 1 1 calc R . .
C51 C -0.45828(15) 0.21886(12) 0.91718(9) 0.0400(5) Uani 1 1 d . . .
H51A H -0.4514 0.1680 0.9219 0.048 Uiso 1 1 calc R . .
H51B H -0.5244 0.2381 0.9006 0.048 Uiso 1 1 calc R . .
C52 C -0.44510(15) 0.25254(13) 0.97409(9) 0.0410(5) Uani 1 1 d . . .
H52A H -0.4731 0.3028 0.9728 0.049 Uiso 1 1 calc R . .
H52B H -0.4770 0.2305 1.0065 0.049 Uiso 1 1 calc R . .
C53 C -0.33136(15) 0.23879(12) 0.97863(8) 0.0353(4) Uani 1 1 d . . .
H53A H -0.3096 0.2749 1.0016 0.042 Uiso 1 1 calc R . .
H53B H -0.3071 0.1930 0.9971 0.042 Uiso 1 1 calc R . .
C54 C 0.0931(10) 0.4833(4) 0.7146(5) 0.036(2) Uani 0.342(7) 1 d PD A 1
H54A H 0.1542 0.4830 0.7370 0.044 Uiso 0.342(7) 1 calc PR A 1
H54B H 0.0373 0.5183 0.7302 0.044 Uiso 0.342(7) 1 calc PR A 1
C55A C 0.0067(5) 0.5215(2) 0.66637(19) 0.081(2) Uani 0.658(7) 1 d PD A 2
H55A H -0.0488 0.5447 0.6917 0.098 Uiso 0.658(7) 1 calc PR A 2
H55B H 0.0297 0.5568 0.6409 0.098 Uiso 0.658(7) 1 calc PR A 2
C56 C 0.0382(9) 0.4595(6) 0.6213(4) 0.068(3) Uani 0.342(7) 1 d PDU A 1
H56A H 0.0729 0.4278 0.5916 0.082 Uiso 0.342(7) 1 calc PR A 1
H56B H -0.0150 0.4938 0.6028 0.082 Uiso 0.342(7) 1 calc PR A 1
C57 C -0.0064(8) 0.4192(6) 0.6693(4) 0.073(4) Uani 0.342(7) 1 d PD A 1
H57A H -0.0731 0.4442 0.6825 0.088 Uiso 0.342(7) 1 calc PR A 1
H57B H -0.0124 0.3724 0.6568 0.088 Uiso 0.342(7) 1 calc PR A 1
C58 C 0.27810(17) 0.38900(13) 0.84277(10) 0.0449(5) Uani 1 1 d . A .
H58A H 0.2655 0.3657 0.8797 0.054 Uiso 1 1 calc R . .
H58B H 0.2386 0.4368 0.8430 0.054 Uiso 1 1 calc R . .
C59 C 0.3885(2) 0.39045(18) 0.83498(15) 0.0715(9) Uani 1 1 d . . .
H59A H 0.4266 0.3678 0.8682 0.086 Uiso 1 1 calc R A .
H59B H 0.3997 0.4387 0.8309 0.086 Uiso 1 1 calc R . .
C60 C 0.42037(19) 0.35024(17) 0.77965(14) 0.0646(8) Uani 1 1 d . A .
H60A H 0.4686 0.3720 0.7563 0.078 Uiso 1 1 calc R . .
H60B H 0.4510 0.3015 0.7884 0.078 Uiso 1 1 calc R . .
C61 C 0.32250(17) 0.35508(14) 0.74923(10) 0.0487(5) Uani 1 1 d . A .
H61A H 0.3057 0.3994 0.7273 0.058 Uiso 1 1 calc R . .
H61B H 0.3259 0.3163 0.7225 0.058 Uiso 1 1 calc R . .
C62 C 0.3973(2) 0.16295(15) 0.76371(11) 0.0621(8) Uani 1 1 d . A .
H62A H 0.4589 0.1830 0.7597 0.075 Uiso 1 1 calc R . .
H62B H 0.3546 0.1781 0.7302 0.075 Uiso 1 1 calc R . .
C63 C 0.4235(2) 0.08516(14) 0.76759(11) 0.0542(6) Uani 1 1 d . . .
H63A H 0.3669 0.0637 0.7559 0.065 Uiso 1 1 calc R A .
H63B H 0.4838 0.0669 0.7437 0.065 Uiso 1 1 calc R . .
C64 C 0.44345(19) 0.07350(13) 0.83070(11) 0.0518(6) Uani 1 1 d . A .
H64A H 0.5116 0.0806 0.8398 0.062 Uiso 1 1 calc R . .
H64B H 0.4360 0.0263 0.8434 0.062 Uiso 1 1 calc R . .
C65 C 0.36349(14) 0.12793(10) 0.85824(8) 0.0337(4) Uani 1 1 d . A .
H65A H 0.3019 0.1091 0.8669 0.040 Uiso 1 1 calc R . .
H65B H 0.3877 0.1437 0.8945 0.040 Uiso 1 1 calc R . .
C66 C 0.63033(12) 0.23669(9) 0.39369(7) 0.0243(3) Uani 1 1 d . B .
C67 C 0.74390(12) 0.30351(8) 0.31474(7) 0.0250(3) Uani 1 1 d . . .
C68 C 0.82575(14) 0.27362(10) 0.34991(9) 0.0334(4) Uani 1 1 d . B .
C69 C 0.91863(15) 0.28990(11) 0.33110(11) 0.0415(5) Uani 1 1 d . . .
H69 H 0.9762 0.2725 0.3531 0.050 Uiso 1 1 calc R C .
C70 C 0.93048(15) 0.32993(12) 0.28217(10) 0.0430(5) Uani 1 1 d . C .
H70 H 0.9947 0.3400 0.2722 0.052 Uiso 1 1 calc R . .
C71 C 0.84890(15) 0.35534(11) 0.24765(9) 0.0377(4) Uani 1 1 d . . .
H71 H 0.8573 0.3809 0.2133 0.045 Uiso 1 1 calc R C .
C72 C 0.75519(14) 0.34248(10) 0.26453(8) 0.0308(4) Uani 1 1 d . C .
H72 H 0.6984 0.3602 0.2420 0.037 Uiso 1 1 calc R . .
C73 C 0.58648(13) 0.38759(9) 0.37514(7) 0.0259(3) Uani 1 1 d . . .
C74 C 0.49702(15) 0.40297(10) 0.40745(8) 0.0345(4) Uani 1 1 d . C .
H74 H 0.4572 0.3684 0.4133 0.041 Uiso 1 1 calc R . .
C75 C 0.46497(19) 0.46758(12) 0.43124(10) 0.0465(5) Uani 1 1 d . . .
H75 H 0.4037 0.4769 0.4529 0.056 Uiso 1 1 calc R C .
C76 C 0.5224(2) 0.51844(11) 0.42345(10) 0.0480(5) Uani 1 1 d . C .
H76 H 0.5004 0.5629 0.4394 0.058 Uiso 1 1 calc R . .
C77 C 0.6118(2) 0.50433(11) 0.39234(9) 0.0435(5) Uani 1 1 d . . .
H77 H 0.6517 0.5390 0.3873 0.052 Uiso 1 1 calc R C .
C78 C 0.64378(16) 0.43932(10) 0.36824(8) 0.0333(4) Uani 1 1 d . C .
H78 H 0.7054 0.4302 0.3469 0.040 Uiso 1 1 calc R . .
C79 C 0.60046(12) 0.10327(9) 0.42165(7) 0.0248(3) Uani 1 1 d . . .
C80 C 0.63168(13) 0.07581(9) 0.36731(8) 0.0295(3) Uani 1 1 d . . .
H80 H 0.6206 0.1049 0.3340 0.035 Uiso 1 1 calc R . .
C81 C 0.67821(15) 0.00719(10) 0.36149(9) 0.0359(4) Uani 1 1 d . . .
H81 H 0.6972 -0.0105 0.3244 0.043 Uiso 1 1 calc R . .
C82 C 0.69720(15) -0.03580(10) 0.40992(10) 0.0383(4) Uani 1 1 d . . .
H82 H 0.7300 -0.0827 0.4061 0.046 Uiso 1 1 calc R . .
C83 C 0.66799(15) -0.00982(10) 0.46359(9) 0.0352(4) Uani 1 1 d . . .
H83 H 0.6808 -0.0390 0.4967 0.042 Uiso 1 1 calc R . .
C84 C 0.61973(14) 0.05905(9) 0.46965(8) 0.0290(3) Uani 1 1 d . . .
H84 H 0.5998 0.0760 0.5069 0.035 Uiso 1 1 calc R . .
C85 C 0.51660(13) 0.21182(9) 0.49925(7) 0.0246(3) Uani 1 1 d . . .
C86 C 0.55304(14) 0.26542(9) 0.52459(7) 0.0283(3) Uani 1 1 d . . .
H86 H 0.5914 0.2923 0.5020 0.034 Uiso 1 1 calc R . .
C87 C 0.53392(15) 0.28002(10) 0.58265(8) 0.0337(4) Uani 1 1 d . . .
H87 H 0.5582 0.3172 0.5992 0.040 Uiso 1 1 calc R . .
C88 C 0.47918(15) 0.24005(10) 0.61645(8) 0.0342(4) Uani 1 1 d . . .
H88 H 0.4680 0.2489 0.6563 0.041 Uiso 1 1 calc R . .
C89 C 0.44128(15) 0.18737(10) 0.59166(7) 0.0322(4) Uani 1 1 d . . .
H89 H 0.4032 0.1605 0.6144 0.039 Uiso 1 1 calc R . .
C90 C 0.45887(13) 0.17368(9) 0.53332(7) 0.0273(3) Uani 1 1 d . . .
H90 H 0.4314 0.1381 0.5165 0.033 Uiso 1 1 calc R . .
C91 C 0.53076(12) 0.31739(9) 0.23634(7) 0.0235(3) Uani 1 1 d . . .
C92 C 0.57485(13) 0.26991(9) 0.19376(7) 0.0262(3) Uani 1 1 d . B .
C93 C 0.56048(15) 0.28712(11) 0.13559(8) 0.0353(4) Uani 1 1 d . . .
H93 H 0.5904 0.2551 0.1074 0.042 Uiso 1 1 calc R B .
C94 C 0.50357(17) 0.34983(12) 0.11817(8) 0.0412(5) Uani 1 1 d . B .
H94 H 0.4942 0.3607 0.0784 0.049 Uiso 1 1 calc R . .
C95 C 0.46072(16) 0.39639(11) 0.15923(9) 0.0390(4) Uani 1 1 d . . .
H95 H 0.4223 0.4397 0.1473 0.047 Uiso 1 1 calc R B .
C96 C 0.47232(14) 0.38155(10) 0.21812(8) 0.0315(4) Uani 1 1 d . B .
C97 C 0.63433(14) 0.19943(9) 0.21118(8) 0.0294(3) Uani 1 1 d . . .
H97 H 0.6547 0.2028 0.2518 0.035 Uiso 1 1 calc R B .
C98 C 0.72961(19) 0.17889(12) 0.17561(13) 0.0548(6) Uani 1 1 d . B .
H98A H 0.7126 0.1727 0.1356 0.082 Uiso 1 1 calc R . .
H98B H 0.7682 0.1354 0.1910 0.082 Uiso 1 1 calc R . .
H98C H 0.7698 0.2153 0.1771 0.082 Uiso 1 1 calc R . .
C99 C 0.57037(18) 0.14374(11) 0.21050(11) 0.0455(5) Uani 1 1 d . B .
H99A H 0.5479 0.1393 0.1713 0.068 Uiso 1 1 calc R . .
H99B H 0.5118 0.1565 0.2363 0.068 Uiso 1 1 calc R . .
H99C H 0.6102 0.0995 0.2235 0.068 Uiso 1 1 calc R . .
C100 C 0.42087(16) 0.43307(10) 0.26185(9) 0.0392(4) Uani 1 1 d . . .
H100 H 0.4356 0.4119 0.3009 0.047 Uiso 1 1 calc R B .
C101 C 0.46234(18) 0.50018(12) 0.25844(11) 0.0486(5) Uani 1 1 d . B .
H10A H 0.5353 0.4896 0.2628 0.073 Uiso 1 1 calc R . .
H10B H 0.4317 0.5308 0.2892 0.073 Uiso 1 1 calc R . .
H10C H 0.4466 0.5232 0.2211 0.073 Uiso 1 1 calc R . .
C102 C 0.30647(17) 0.44830(12) 0.25573(12) 0.0493(5) Uani 1 1 d . B .
H10D H 0.2895 0.4703 0.2181 0.074 Uiso 1 1 calc R . .
H10E H 0.2758 0.4794 0.2862 0.074 Uiso 1 1 calc R . .
H10F H 0.2810 0.4049 0.2589 0.074 Uiso 1 1 calc R . .
C103 C 0.34374(12) 0.18770(9) 0.41076(7) 0.0231(3) Uani 1 1 d . . .
C104 C 0.31749(13) 0.12472(9) 0.39326(7) 0.0259(3) Uani 1 1 d . . .
C105 C 0.22400(14) 0.10951(10) 0.41010(8) 0.0319(4) Uani 1 1 d . . .
H105 H 0.2073 0.0671 0.3987 0.038 Uiso 1 1 calc R . .
C106 C 0.15554(14) 0.15428(11) 0.44270(8) 0.0359(4) Uani 1 1 d . . .
H106 H 0.0931 0.1425 0.4543 0.043 Uiso 1 1 calc R . .
C107 C 0.17925(14) 0.21666(11) 0.45832(8) 0.0333(4) Uani 1 1 d . . .
H107 H 0.1316 0.2480 0.4801 0.040 Uiso 1 1 calc R . .
C108 C 0.27135(13) 0.23479(9) 0.44295(7) 0.0267(3) Uani 1 1 d . . .
C109 C 0.38620(13) 0.07460(9) 0.35435(7) 0.0271(3) Uani 1 1 d . . .
H109 H 0.4482 0.0942 0.3462 0.033 Uiso 1 1 calc R . .
C110 C 0.33798(16) 0.06751(10) 0.29664(8) 0.0361(4) Uani 1 1 d . . .
H11A H 0.2779 0.0472 0.3030 0.054 Uiso 1 1 calc R . .
H11B H 0.3859 0.0375 0.2717 0.054 Uiso 1 1 calc R . .
H11C H 0.3193 0.1133 0.2782 0.054 Uiso 1 1 calc R . .
C111 C 0.41870(15) 0.00340(10) 0.38298(8) 0.0329(4) Uani 1 1 d . . .
H11D H 0.4536 0.0083 0.4186 0.049 Uiso 1 1 calc R . .
H11E H 0.4640 -0.0267 0.3568 0.049 Uiso 1 1 calc R . .
H11F H 0.3594 -0.0170 0.3920 0.049 Uiso 1 1 calc R . .
C112 C 0.29008(14) 0.30615(10) 0.45718(8) 0.0297(3) Uani 1 1 d . . .
H112 H 0.3643 0.3040 0.4553 0.036 Uiso 1 1 calc R . .
C113 C 0.24372(17) 0.35895(11) 0.41112(9) 0.0394(4) Uani 1 1 d . . .
H11G H 0.2735 0.3450 0.3734 0.059 Uiso 1 1 calc R . .
H11H H 0.2571 0.4048 0.4200 0.059 Uiso 1 1 calc R . .
H11I H 0.1711 0.3608 0.4106 0.059 Uiso 1 1 calc R . .
C114 C 0.25289(17) 0.33066(12) 0.51718(9) 0.0413(5) Uani 1 1 d . . .
H11J H 0.1794 0.3377 0.5192 0.062 Uiso 1 1 calc R . .
H11K H 0.2745 0.3744 0.5248 0.062 Uiso 1 1 calc R . .
H11L H 0.2809 0.2956 0.5460 0.062 Uiso 1 1 calc R . .
C115 C 0.3124(8) 0.2646(6) 0.2053(2) 0.047(4) Uani 0.500(7) 1 d PD B 1
H11M H 0.3825 0.2512 0.1908 0.056 Uiso 0.500(7) 1 calc PR B 1
H11N H 0.2858 0.3128 0.1924 0.056 Uiso 0.500(7) 1 calc PR B 1
C116 C 0.2477(3) 0.2154(3) 0.18363(16) 0.0387(12) Uani 0.500(7) 1 d PD B 1
H11O H 0.2284 0.2253 0.1431 0.046 Uiso 0.500(7) 1 calc PR B 1
H11P H 0.2796 0.1661 0.1887 0.046 Uiso 0.500(7) 1 calc PR B 1
C121 C 0.1634(8) 0.2216(5) 0.2342(4) 0.0314(15) Uani 0.500(7) 1 d PD B 2
H12A H 0.0892 0.2330 0.2356 0.038 Uiso 0.500(7) 1 calc PR B 2
H12B H 0.1860 0.1711 0.2293 0.038 Uiso 0.500(7) 1 calc PR B 2
C122 C 0.2093(6) 0.2477(10) 0.2867(6) 0.031(2) Uani 0.500(7) 1 d PD B 2
H12C H 0.1676 0.2916 0.3000 0.037 Uiso 0.500(7) 1 calc PR B 2
H12D H 0.2146 0.2131 0.3186 0.037 Uiso 0.500(7) 1 calc PR B 2
C123 C 0.7335(6) 0.3929(3) 0.5116(4) 0.041(2) Uani 0.656(9) 1 d PD C 1
H12E H 0.7038 0.3914 0.5508 0.049 Uiso 0.656(9) 1 calc PR C 1
H12F H 0.6789 0.4079 0.4841 0.049 Uiso 0.656(9) 1 calc PR C 1
C125 C 0.9044(4) 0.3989(3) 0.4794(2) 0.0767(19) Uani 0.656(9) 1 d PD C 1
H12G H 0.9023 0.4031 0.4369 0.092 Uiso 0.656(9) 1 calc PR C 1
H12H H 0.9663 0.4126 0.4928 0.092 Uiso 0.656(9) 1 calc PR C 1
C126 C 0.8957(3) 0.3266(2) 0.5005(3) 0.0507(12) Uani 0.656(9) 1 d PD C 1
H12I H 0.9357 0.2909 0.4756 0.061 Uiso 0.656(9) 1 calc PR C 1
H12J H 0.9183 0.3184 0.5406 0.061 Uiso 0.656(9) 1 calc PR C 1
C131 C 0.8178(2) 0.18064(14) 0.55049(10) 0.0558(7) Uani 1 1 d . . .
H13A H 0.7531 0.2103 0.5617 0.067 Uiso 1 1 calc R C .
H13B H 0.8729 0.1987 0.5683 0.067 Uiso 1 1 calc R . .
C132 C 0.81940(19) 0.10732(14) 0.56912(10) 0.0503(6) Uani 1 1 d . C .
H13C H 0.7518 0.0955 0.5676 0.060 Uiso 1 1 calc R . .
H13D H 0.8451 0.0983 0.6086 0.060 Uiso 1 1 calc R . .
C133 C 0.8906(2) 0.06767(12) 0.52516(9) 0.0488(5) Uani 1 1 d . . .
H13E H 0.9614 0.0659 0.5352 0.059 Uiso 1 1 calc R C .
H13F H 0.8785 0.0199 0.5215 0.059 Uiso 1 1 calc R . .
C134 C 0.86453(15) 0.10978(11) 0.47081(8) 0.0359(4) Uani 1 1 d . C .
H13G H 0.9242 0.1065 0.4448 0.043 Uiso 1 1 calc R . .
H13H H 0.8109 0.0930 0.4504 0.043 Uiso 1 1 calc R . .
C139 C 0.90624(15) 0.03487(10) 0.33003(10) 0.0381(4) Uani 1 1 d . C .
H13I H 0.8927 0.0016 0.3014 0.046 Uiso 1 1 calc R . .
H13J H 0.8799 0.0220 0.3681 0.046 Uiso 1 1 calc R . .
C140 C 1.01870(16) 0.03450(12) 0.33251(11) 0.0445(5) Uani 1 1 d . . .
H14A H 1.0580 -0.0062 0.3128 0.053 Uiso 1 1 calc R C .
H14B H 1.0405 0.0340 0.3728 0.053 Uiso 1 1 calc R . .
C141 C 1.03098(17) 0.10216(13) 0.30105(11) 0.0473(5) Uani 1 1 d . C .
H14C H 1.0451 0.1367 0.3285 0.057 Uiso 1 1 calc R . .
H14D H 1.0860 0.0937 0.2718 0.057 Uiso 1 1 calc R . .
C142 C 0.93100(16) 0.12642(12) 0.27319(10) 0.0429(5) Uani 1 1 d . C .
H14E H 0.9171 0.1774 0.2676 0.051 Uiso 1 1 calc R . .
H14F H 0.9291 0.1045 0.2355 0.051 Uiso 1 1 calc R . .
C143 C 0.4519(4) 0.0141(2) 1.01897(17) 0.1059(15) Uani 1 1 d D . .
H14G H 0.3928 0.0264 0.9942 0.127 Uiso 1 1 calc R . .
H14H H 0.4392 -0.0222 1.0470 0.127 Uiso 1 1 calc R . .
C144 C 0.4680(4) 0.07610(19) 1.04992(17) 0.0968(13) Uani 1 1 d D . .
H14I H 0.4729 0.1140 1.0218 0.116 Uiso 1 1 calc R . .
H14J H 0.5320 0.0650 1.0706 0.116 Uiso 1 1 calc R . .
C145 C 0.3803(4) 0.1004(2) 1.0935(2) 0.1168(16) Uani 1 1 d D . .
H14K H 0.3162 0.1050 1.0740 0.175 Uiso 1 1 calc R . .
H14L H 0.3868 0.1452 1.1089 0.175 Uiso 1 1 calc R . .
H14M H 0.3827 0.0662 1.1251 0.175 Uiso 1 1 calc R . .
C55 C 0.1116(10) 0.4953(7) 0.6507(4) 0.100(4) Uani 0.342(7) 1 d PDU A 1
H55C H 0.0989 0.5454 0.6409 0.120 Uiso 0.342(7) 1 calc PR A 1
H55D H 0.1815 0.4749 0.6392 0.120 Uiso 0.342(7) 1 calc PR A 1
C57A C 0.0170(8) 0.3994(3) 0.6636(4) 0.107(4) Uani 0.658(7) 1 d PD A 2
H57C H -0.0377 0.3746 0.6751 0.128 Uiso 0.658(7) 1 calc PR A 2
H57D H 0.0651 0.3691 0.6382 0.128 Uiso 0.658(7) 1 calc PR A 2
C56A C -0.0256(6) 0.4663(3) 0.6320(3) 0.090(2) Uani 0.658(7) 1 d PDU A 2
H56C H 0.0020 0.4662 0.5921 0.108 Uiso 0.658(7) 1 calc PR A 2
H56D H -0.0997 0.4732 0.6308 0.108 Uiso 0.658(7) 1 calc PR A 2
C54A C 0.0927(6) 0.4819(3) 0.7015(4) 0.059(2) Uani 0.658(7) 1 d PD A 2
H54C H 0.1569 0.4770 0.6794 0.070 Uiso 0.658(7) 1 calc PR A 2
H54D H 0.0991 0.5061 0.7377 0.070 Uiso 0.658(7) 1 calc PR A 2
C120 C 0.2084(3) 0.2640(3) 0.18786(16) 0.0369(13) Uani 0.500(7) 1 d PD B 2
H12K H 0.2044 0.2448 0.1492 0.044 Uiso 0.500(7) 1 calc PR B 2
H12L H 0.1737 0.3130 0.1877 0.044 Uiso 0.500(7) 1 calc PR B 2
C117 C 0.1605(8) 0.2375(6) 0.2259(5) 0.053(3) Uani 0.500(7) 1 d PD B 1
H11Q H 0.1249 0.1986 0.2339 0.064 Uiso 0.500(7) 1 calc PR B 1
H11R H 0.1122 0.2768 0.2096 0.064 Uiso 0.500(7) 1 calc PR B 1
C119 C 0.3173(6) 0.2571(6) 0.2058(2) 0.045(4) Uani 0.500(7) 1 d PD B 2
H11S H 0.3585 0.2129 0.1928 0.054 Uiso 0.500(7) 1 calc PR B 2
H11T H 0.3473 0.2961 0.1904 0.054 Uiso 0.500(7) 1 calc PR B 2
C118 C 0.2031(6) 0.2589(11) 0.2814(7) 0.041(4) Uani 0.500(7) 1 d PD B 1
H11U H 0.1682 0.3057 0.2928 0.049 Uiso 0.500(7) 1 calc PR B 1
H11V H 0.1959 0.2256 0.3132 0.049 Uiso 0.500(7) 1 calc PR B 1
C130 C 0.8996(5) 0.3397(4) 0.4722(4) 0.0429(19) Uani 0.344(9) 1 d PD C 2
H13K H 0.9171 0.3547 0.4328 0.052 Uiso 0.344(9) 1 calc PR C 2
H13L H 0.9431 0.2946 0.4813 0.052 Uiso 0.344(9) 1 calc PR C 2
C129 C 0.9133(5) 0.3931(4) 0.5154(4) 0.053(2) Uani 0.344(9) 1 d PD C 2
H12M H 0.9747 0.4128 0.5084 0.064 Uiso 0.344(9) 1 calc PR C 2
H12N H 0.9088 0.3771 0.5559 0.064 Uiso 0.344(9) 1 calc PR C 2
C128 C 0.8166(10) 0.4409(7) 0.4946(11) 0.119(10) Uani 0.344(9) 1 d PD C 2
H12O H 0.8004 0.4844 0.5164 0.142 Uiso 0.344(9) 1 calc PR C 2
H12P H 0.8193 0.4516 0.4529 0.142 Uiso 0.344(9) 1 calc PR C 2
C124 C 0.8080(5) 0.4418(4) 0.5086(5) 0.086(3) Uani 0.656(9) 1 d PD C 1
H12Q H 0.8225 0.4559 0.5475 0.103 Uiso 0.656(9) 1 calc PR C 1
H12R H 0.7817 0.4838 0.4853 0.103 Uiso 0.656(9) 1 calc PR C 1
C127 C 0.7452(12) 0.3915(6) 0.5097(6) 0.041(4) Uani 0.344(9) 1 d PD C 2
H12S H 0.7438 0.3800 0.5514 0.050 Uiso 0.344(9) 1 calc PR C 2
H12T H 0.6762 0.4094 0.4966 0.050 Uiso 0.344(9) 1 calc PR C 2
O6A O 0.7954(5) 0.3339(5) 0.4762(3) 0.0317(15) Uani 0.344(9) 1 d PD C 2
O6 O 0.7904(3) 0.3266(3) 0.4967(2) 0.0359(8) Uani 0.656(9) 1 d PD C 1


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes.
 Three coordinated THF molecules are disordered and have been modelled with
 two positions each for the carbon atoms C54-C57 (THF with O2) with refined
 occupancies of 34 and 66% for each part, two positions for the carbon atoms
 C115-C118 (50%) and C119-C122 (50%), and two positions for O6, C120-C126
 (66%) and O6A, C127-C130 (34%). Geometry restraints have been applied to
 model those disordered THF molecules and the n-hexane lattice solvent
 molecule.  
;

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
P1 N1 1.6179(15) . ?
P1 C1 1.6849(17) . ?
P1 C2 1.8390(17) . ?
P1 C8 1.8523(19) . ?
P1 Li3 2.904(3) . ?
P1 Li1 2.999(3) . ?
P1 Li2 3.120(3) . ?
O1 C50 1.454(2) . ?
O1 C53 1.455(2) . ?
O1 Li1 1.956(3) . ?
N1 C26 1.404(2) . ?
N1 Li1 1.926(3) . ?
C1 P2 1.6774(17) . ?
C1 Li2 2.193(4) . ?
C1 Li3 2.206(4) . ?
Li1 N2 1.919(3) . ?
Li1 C38 2.789(3) . ?
Li1 P2 3.036(3) . ?
P2 N2 1.6189(14) . ?
P2 C20 1.8470(17) . ?
P2 C14 1.8600(17) . ?
O2 C54A 1.430(5) . ?
O2 C57A 1.431(5) . ?
O2 C57 1.440(6) . ?
O2 C54 1.440(6) . ?
O2 Li2 1.951(4) . ?
N2 C38 1.416(2) . ?
C2 C7 1.402(2) . ?
C2 C3 1.417(3) . ?
Li2 O3 2.130(4) . ?
Li2 C3 2.222(4) . ?
Li2 Li3 2.294(5) . ?
P3 N3 1.6147(15) . ?
P3 C66 1.6871(17) . ?
P3 C67 1.8316(17) . ?
P3 C73 1.8564(18) . ?
P3 Li6 2.854(3) . ?
P3 Li5 3.002(3) . ?
P3 Li4 3.022(3) . ?
O3 C61 1.445(2) . ?
O3 C58 1.452(3) . ?
O3 Li3 2.099(4) . ?
N3 C91 1.404(2) . ?
N3 Li4 1.924(3) . ?
C3 C4 1.417(2) . ?
C3 Li3 2.208(4) . ?
Li3 O4 1.983(4) . ?
P4 N4 1.6232(15) . ?
P4 C66 1.6782(17) . ?
P4 C85 1.8474(17) . ?
P4 C79 1.8500(18) . ?
P4 Li4 3.037(3) . ?
O4 C65 1.443(2) . ?
O4 C62 1.447(3) . ?
N4 C103 1.414(2) . ?
N4 Li4 1.923(3) . ?
C4 C5 1.387(3) . ?
C4 H4 0.9500 . ?
Li4 O5 1.949(3) . ?
Li4 C91 2.753(3) . ?
O5 C118 1.446(6) . ?
O5 C119 1.446(5) . ?
O5 C122 1.447(5) . ?
O5 C115 1.458(6) . ?
C5 C6 1.383(3) . ?
C5 H5 0.9500 . ?
Li5 O6A 1.892(9) . ?
Li5 O7 2.003(4) . ?
Li5 O6 2.042(6) . ?
Li5 C66 2.211(4) . ?
Li5 C68 2.224(4) . ?
Li5 Li6 2.512(5) . ?
C6 C7 1.388(3) . ?
C6 H6 0.9500 . ?
Li6 O8 1.975(4) . ?
Li6 C66 2.174(4) . ?
Li6 C68 2.185(4) . ?
Li6 C67 2.588(4) . ?
O7 C134 1.430(2) . ?
O7 C131 1.450(3) . ?
C7 H7 0.9500 . ?
O8 C142 1.444(3) . ?
O8 C139 1.445(2) . ?
C8 C9 1.398(3) . ?
C8 C13 1.401(3) . ?
C9 C10 1.398(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.377(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.391(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.399(2) . ?
C14 C19 1.402(2) . ?
C15 C16 1.386(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.395(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.379(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.395(2) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.391(2) . ?
C20 C25 1.401(2) . ?
C21 C22 1.391(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.392(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.382(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.394(2) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C31 1.420(2) . ?
C26 C27 1.425(2) . ?
C27 C28 1.396(2) . ?
C27 C32 1.522(3) . ?
C28 C29 1.388(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.381(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.400(3) . ?
C30 H30 0.9500 . ?
C31 C35 1.517(3) . ?
C32 C34 1.528(3) . ?
C32 C33 1.530(3) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C37 1.526(3) . ?
C35 C36 1.529(3) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.420(2) . ?
C38 C43 1.424(2) . ?
C39 C40 1.398(2) . ?
C39 C44 1.519(3) . ?
C40 C41 1.385(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.381(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.401(2) . ?
C42 H42 0.9500 . ?
C43 C47 1.517(3) . ?
C44 C46 1.529(3) . ?
C44 C45 1.539(3) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C49 1.529(3) . ?
C47 C48 1.538(3) . ?
C47 H47 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.512(3) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.524(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.522(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.521(7) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55A C56A 1.501(5) . ?
C55A C54A 1.521(6) . ?
C55A H55A 0.9900 . ?
C55A H55B 0.9900 . ?
C56 C55 1.509(7) . ?
C56 C57 1.530(7) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.509(3) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.536(4) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.507(4) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.505(4) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.504(4) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.514(3) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C67 C72 1.402(2) . ?
C67 C68 1.424(3) . ?
C68 C69 1.413(3) . ?
C69 C70 1.391(3) . ?
C69 H69 0.9500 . ?
C70 C71 1.393(3) . ?
C70 H70 0.9500 . ?
C71 C72 1.386(3) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C78 1.395(3) . ?
C73 C74 1.397(3) . ?
C74 C75 1.387(3) . ?
C74 H74 0.9500 . ?
C75 C76 1.385(3) . ?
C75 H75 0.9500 . ?
C76 C77 1.380(4) . ?
C76 H76 0.9500 . ?
C77 C78 1.397(3) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C84 1.398(2) . ?
C79 C80 1.409(2) . ?
C80 C81 1.386(3) . ?
C80 H80 0.9500 . ?
C81 C82 1.392(3) . ?
C81 H81 0.9500 . ?
C82 C83 1.380(3) . ?
C82 H82 0.9500 . ?
C83 C84 1.398(3) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C85 C86 1.394(2) . ?
C85 C90 1.400(2) . ?
C86 C87 1.395(2) . ?
C86 H86 0.9500 . ?
C87 C88 1.394(3) . ?
C87 H87 0.9500 . ?
C88 C89 1.384(3) . ?
C88 H88 0.9500 . ?
C89 C90 1.395(2) . ?
C89 H89 0.9500 . ?
C90 H90 0.9500 . ?
C91 C92 1.419(2) . ?
C91 C96 1.420(2) . ?
C92 C93 1.396(2) . ?
C92 C97 1.519(3) . ?
C93 C94 1.384(3) . ?
C93 H93 0.9500 . ?
C94 C95 1.379(3) . ?
C94 H94 0.9500 . ?
C95 C96 1.400(3) . ?
C95 H95 0.9500 . ?
C96 C100 1.515(3) . ?
C97 C98 1.510(3) . ?
C97 C99 1.520(3) . ?
C97 H97 1.0000 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 C101 1.528(3) . ?
C100 C102 1.534(3) . ?
C100 H100 1.0000 . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C103 C104 1.423(2) . ?
C103 C108 1.426(2) . ?
C104 C105 1.400(2) . ?
C104 C109 1.521(3) . ?
C105 C106 1.378(3) . ?
C105 H105 0.9500 . ?
C106 C107 1.384(3) . ?
C106 H106 0.9500 . ?
C107 C108 1.397(2) . ?
C107 H107 0.9500 . ?
C108 C112 1.518(3) . ?
C109 C111 1.528(3) . ?
C109 C110 1.530(2) . ?
C109 H109 1.0000 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
C112 C114 1.529(3) . ?
C112 C113 1.536(3) . ?
C112 H112 1.0000 . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
C114 H11J 0.9800 . ?
C114 H11K 0.9800 . ?
C114 H11L 0.9800 . ?
C115 C116 1.526(6) . ?
C115 H11M 0.9900 . ?
C115 H11N 0.9900 . ?
C116 C117 1.524(6) . ?
C116 H11O 0.9900 . ?
C116 H11P 0.9900 . ?
C121 C122 1.527(6) . ?
C121 C120 1.531(6) . ?
C121 H12A 0.9900 . ?
C121 H12B 0.9900 . ?
C122 H12C 0.9900 . ?
C122 H12D 0.9900 . ?
C123 O6 1.430(5) . ?
C123 C124 1.520(6) . ?
C123 H12E 0.9900 . ?
C123 H12F 0.9900 . ?
C125 C126 1.516(5) . ?
C125 C124 1.564(6) . ?
C125 H12G 0.9900 . ?
C125 H12H 0.9900 . ?
C126 O6 1.434(4) . ?
C126 H12I 0.9900 . ?
C126 H12J 0.9900 . ?
C131 C132 1.492(4) . ?
C131 H13A 0.9900 . ?
C131 H13B 0.9900 . ?
C132 C133 1.512(3) . ?
C132 H13C 0.9900 . ?
C132 H13D 0.9900 . ?
C133 C134 1.507(3) . ?
C133 H13E 0.9900 . ?
C133 H13F 0.9900 . ?
C134 H13G 0.9900 . ?
C134 H13H 0.9900 . ?
C139 C140 1.527(3) . ?
C139 H13I 0.9900 . ?
C139 H13J 0.9900 . ?
C140 C141 1.537(3) . ?
C140 H14A 0.9900 . ?
C140 H14B 0.9900 . ?
C141 C142 1.509(3) . ?
C141 H14C 0.9900 . ?
C141 H14D 0.9900 . ?
C142 H14E 0.9900 . ?
C142 H14F 0.9900 . ?
C143 C144 1.485(4) . ?
C143 C143 1.573(9) 2_657 ?
C143 H14G 0.9900 . ?
C143 H14H 0.9900 . ?
C144 C145 1.553(5) . ?
C144 H14I 0.9900 . ?
C144 H14J 0.9900 . ?
C145 H14K 0.9800 . ?
C145 H14L 0.9800 . ?
C145 H14M 0.9800 . ?
C55 H55C 0.9900 . ?
C55 H55D 0.9900 . ?
C57A C56A 1.513(6) . ?
C57A H57C 0.9900 . ?
C57A H57D 0.9900 . ?
C56A H56C 0.9900 . ?
C56A H56D 0.9900 . ?
C54A H54C 0.9900 . ?
C54A H54D 0.9900 . ?
C120 C119 1.526(6) . ?
C120 H12K 0.9900 . ?
C120 H12L 0.9900 . ?
C117 C118 1.528(6) . ?
C117 H11Q 0.9900 . ?
C117 H11R 0.9900 . ?
C119 H11S 0.9900 . ?
C119 H11T 0.9900 . ?
C118 H11U 0.9900 . ?
C118 H11V 0.9900 . ?
C130 O6A 1.440(6) . ?
C130 C129 1.512(6) . ?
C130 H13K 0.9900 . ?
C130 H13L 0.9900 . ?
C129 C128 1.545(7) . ?
C129 H12M 0.9900 . ?
C129 H12N 0.9900 . ?
C128 C127 1.525(7) . ?
C128 H12O 0.9900 . ?
C128 H12P 0.9900 . ?
C124 H12Q 0.9900 . ?
C124 H12R 0.9900 . ?
C127 O6A 1.440(6) . ?
C127 H12S 0.9900 . ?
C127 H12T 0.9900 . ?

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 P1 C1 116.97(8) . . ?
N1 P1 C2 114.38(8) . . ?
C1 P1 C2 106.63(8) . . ?
N1 P1 C8 106.77(8) . . ?
C1 P1 C8 110.22(8) . . ?
C2 P1 C8 100.64(8) . . ?
N1 P1 Li3 165.39(8) . . ?
C1 P1 Li3 49.11(9) . . ?
C2 P1 Li3 71.14(9) . . ?
C8 P1 Li3 84.64(9) . . ?
N1 P1 Li1 35.50(7) . . ?
C1 P1 Li1 85.23(8) . . ?
C2 P1 Li1 144.52(8) . . ?
C8 P1 Li1 106.40(9) . . ?
Li3 P1 Li1 133.22(9) . . ?
N1 P1 Li2 123.57(9) . . ?
C1 P1 Li2 42.39(8) . . ?
C2 P1 Li2 66.27(8) . . ?
C8 P1 Li2 129.21(9) . . ?
Li3 P1 Li2 44.59(9) . . ?
Li1 P1 Li2 110.46(9) . . ?
C50 O1 C53 109.26(13) . . ?
C50 O1 Li1 123.00(14) . . ?
C53 O1 Li1 127.66(14) . . ?
C26 N1 P1 130.34(12) . . ?
C26 N1 Li1 114.33(14) . . ?
P1 N1 Li1 115.31(12) . . ?
P2 C1 P1 127.97(10) . . ?
P2 C1 Li2 116.43(12) . . ?
P1 C1 Li2 106.40(12) . . ?
P2 C1 Li3 129.09(12) . . ?
P1 C1 Li3 95.63(11) . . ?
Li2 C1 Li3 62.88(13) . . ?
N2 Li1 N1 115.99(16) . . ?
N2 Li1 O1 121.94(16) . . ?
N1 Li1 O1 122.06(16) . . ?
N2 Li1 C38 27.94(7) . . ?
N1 Li1 C38 143.67(15) . . ?
O1 Li1 C38 94.18(12) . . ?
N2 Li1 P1 87.23(11) . . ?
N1 Li1 P1 29.19(6) . . ?
O1 Li1 P1 150.53(14) . . ?
C38 Li1 P1 114.56(10) . . ?
N2 Li1 P2 28.10(6) . . ?
N1 Li1 P2 88.20(11) . . ?
O1 Li1 P2 149.38(14) . . ?
C38 Li1 P2 56.02(7) . . ?
P1 Li1 P2 60.09(6) . . ?
N2 P2 C1 117.73(8) . . ?
N2 P2 C20 109.09(7) . . ?
C1 P2 C20 111.69(8) . . ?
N2 P2 C14 110.14(8) . . ?
C1 P2 C14 105.56(8) . . ?
C20 P2 C14 101.32(8) . . ?
N2 P2 Li1 33.94(7) . . ?
C1 P2 Li1 84.13(8) . . ?
C20 P2 Li1 131.27(8) . . ?
C14 P2 Li1 118.95(8) . . ?
C54A O2 C57A 105.8(4) . . ?
C54A O2 C57 96.9(5) . . ?
C57A O2 C57 18.9(7) . . ?
C54A O2 C54 12.2(7) . . ?
C57A O2 C54 117.0(6) . . ?
C57 O2 C54 106.1(6) . . ?
C54A O2 Li2 135.6(3) . . ?
C57A O2 Li2 117.7(3) . . ?
C57 O2 Li2 127.2(4) . . ?
C54 O2 Li2 125.2(5) . . ?
C38 N2 P2 129.34(11) . . ?
C38 N2 Li1 112.63(14) . . ?
P2 N2 Li1 117.97(12) . . ?
C7 C2 C3 122.96(16) . . ?
C7 C2 P1 120.59(14) . . ?
C3 C2 P1 116.36(12) . . ?
O2 Li2 O3 103.56(16) . . ?
O2 Li2 C1 152.7(2) . . ?
O3 Li2 C1 99.64(15) . . ?
O2 Li2 C3 105.40(16) . . ?
O3 Li2 C3 97.01(15) . . ?
C1 Li2 C3 85.56(13) . . ?
O2 Li2 Li3 147.9(2) . . ?
O3 Li2 Li3 56.49(12) . . ?
C1 Li2 Li3 58.85(12) . . ?
C3 Li2 Li3 58.50(13) . . ?
O2 Li2 P1 137.07(16) . . ?
O3 Li2 P1 117.57(13) . . ?
C1 Li2 P1 31.20(6) . . ?
C3 Li2 P1 59.83(9) . . ?
Li3 Li2 P1 62.71(11) . . ?
N3 P3 C66 115.83(8) . . ?
N3 P3 C67 114.75(8) . . ?
C66 P3 C67 106.53(9) . . ?
N3 P3 C73 107.39(8) . . ?
C66 P3 C73 111.95(8) . . ?
C67 P3 C73 99.22(8) . . ?
N3 P3 Li6 114.61(9) . . ?
C66 P3 Li6 49.43(10) . . ?
C67 P3 Li6 62.65(9) . . ?
C73 P3 Li6 137.99(9) . . ?
N3 P3 Li5 161.05(8) . . ?
C66 P3 Li5 46.51(9) . . ?
C67 P3 Li5 71.55(9) . . ?
C73 P3 Li5 88.37(9) . . ?
Li6 P3 Li5 50.71(10) . . ?
N3 P3 Li4 34.53(7) . . ?
C66 P3 Li4 84.93(8) . . ?
C67 P3 Li4 143.71(8) . . ?
C73 P3 Li4 108.29(9) . . ?
Li6 P3 Li4 106.69(9) . . ?
Li5 P3 Li4 130.98(9) . . ?
C61 O3 C58 106.49(16) . . ?
C61 O3 Li3 112.86(16) . . ?
C58 O3 Li3 121.53(16) . . ?
C61 O3 Li2 118.09(16) . . ?
C58 O3 Li2 127.09(15) . . ?
Li3 O3 Li2 65.70(13) . . ?
C91 N3 P3 132.19(12) . . ?
C91 N3 Li4 110.70(13) . . ?
P3 N3 Li4 117.06(11) . . ?
C4 C3 C2 113.73(17) . . ?
C4 C3 Li3 135.55(17) . . ?
C2 C3 Li3 103.71(14) . . ?
C4 C3 Li2 125.44(16) . . ?
C2 C3 Li2 104.30(14) . . ?
Li3 C3 Li2 62.39(13) . . ?
O4 Li3 O3 108.90(16) . . ?
O4 Li3 C1 140.52(18) . . ?
O3 Li3 C1 100.18(15) . . ?
O4 Li3 C3 114.98(16) . . ?
O3 Li3 C3 98.38(15) . . ?
C1 Li3 C3 85.58(13) . . ?
O4 Li3 Li2 161.19(19) . . ?
O3 Li3 Li2 57.80(12) . . ?
C1 Li3 Li2 58.28(12) . . ?
C3 Li3 Li2 59.10(13) . . ?
O4 Li3 P1 122.54(15) . . ?
O3 Li3 P1 128.46(14) . . ?
C1 Li3 P1 35.27(6) . . ?
C3 Li3 P1 64.08(10) . . ?
Li2 Li3 P1 72.69(12) . . ?
N4 P4 C66 118.33(8) . . ?
N4 P4 C85 107.57(8) . . ?
C66 P4 C85 113.13(8) . . ?
N4 P4 C79 110.12(8) . . ?
C66 P4 C79 104.30(8) . . ?
C85 P4 C79 102.14(8) . . ?
N4 P4 Li4 34.16(7) . . ?
C66 P4 Li4 84.61(8) . . ?
C85 P4 Li4 131.16(8) . . ?
C79 P4 Li4 117.55(8) . . ?
C65 O4 C62 108.59(16) . . ?
C65 O4 Li3 127.53(15) . . ?
C62 O4 Li3 114.45(17) . . ?
C103 N4 P4 128.33(11) . . ?
C103 N4 Li4 114.11(13) . . ?
P4 N4 Li4 117.56(12) . . ?
C5 C4 C3 124.20(19) . . ?
C5 C4 H4 117.9 . . ?
C3 C4 H4 117.9 . . ?
N4 Li4 N3 115.11(15) . . ?
N4 Li4 O5 122.68(16) . . ?
N3 Li4 O5 122.21(16) . . ?
N4 Li4 C91 142.69(15) . . ?
N3 Li4 C91 28.49(7) . . ?
O5 Li4 C91 94.22(12) . . ?
N4 Li4 P3 87.05(11) . . ?
N3 Li4 P3 28.41(6) . . ?
O5 Li4 P3 149.99(14) . . ?
C91 Li4 P3 56.88(7) . . ?
N4 Li4 P4 28.29(6) . . ?
N3 Li4 P4 87.24(11) . . ?
O5 Li4 P4 150.14(14) . . ?
C91 Li4 P4 114.40(10) . . ?
P3 Li4 P4 59.87(6) . . ?
C118 O5 C119 105.9(7) . . ?
C118 O5 C122 9.9(16) . . ?
C119 O5 C122 110.4(6) . . ?
C118 O5 C115 104.3(8) . . ?
C119 O5 C115 6.0(9) . . ?
C122 O5 C115 109.8(7) . . ?
C118 O5 Li4 131.7(7) . . ?
C119 O5 Li4 122.3(3) . . ?
C122 O5 Li4 125.8(6) . . ?
C115 O5 Li4 124.0(4) . . ?
C6 C5 C4 119.53(17) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
O6A Li5 O7 100.2(3) . . ?
O6A Li5 O6 14.0(2) . . ?
O7 Li5 O6 89.57(19) . . ?
O6A Li5 C66 134.9(3) . . ?
O7 Li5 C66 114.47(17) . . ?
O6 Li5 C66 135.7(2) . . ?
O6A Li5 C68 101.0(3) . . ?
O7 Li5 C68 120.45(18) . . ?
O6 Li5 C68 114.4(2) . . ?
C66 Li5 C68 85.89(14) . . ?
O6A Li5 Li6 155.4(3) . . ?
O7 Li5 Li6 91.63(16) . . ?
O6 Li5 Li6 167.3(2) . . ?
C66 Li5 Li6 54.38(12) . . ?
C68 Li5 Li6 54.55(12) . . ?
O6A Li5 P3 112.6(3) . . ?
O7 Li5 P3 146.14(16) . . ?
O6 Li5 P3 121.26(19) . . ?
C66 Li5 P3 33.61(6) . . ?
C68 Li5 P3 62.28(9) . . ?
Li6 Li5 P3 61.58(11) . . ?
C5 C6 C7 119.59(18) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
O8 Li6 C66 161.69(19) . . ?
O8 Li6 C68 109.15(17) . . ?
C66 Li6 C68 87.75(14) . . ?
O8 Li6 Li5 139.91(19) . . ?
C66 Li6 Li5 55.75(12) . . ?
C68 Li6 Li5 56.01(13) . . ?
O8 Li6 C67 118.40(17) . . ?
C66 Li6 C67 72.06(11) . . ?
C68 Li6 C67 33.38(8) . . ?
Li5 Li6 C67 71.54(12) . . ?
O8 Li6 P3 145.64(18) . . ?
C66 Li6 P3 36.11(7) . . ?
C68 Li6 P3 65.50(10) . . ?
Li5 Li6 P3 67.71(11) . . ?
C67 Li6 P3 38.95(6) . . ?
C134 O7 C131 109.20(16) . . ?
C134 O7 Li5 125.15(15) . . ?
C131 O7 Li5 122.12(17) . . ?
C6 C7 C2 119.93(19) . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
C142 O8 C139 104.07(16) . . ?
C142 O8 Li6 117.41(16) . . ?
C139 O8 Li6 132.38(16) . . ?
C9 C8 C13 117.80(17) . . ?
C9 C8 P1 124.26(15) . . ?
C13 C8 P1 117.94(14) . . ?
C10 C9 C8 121.0(2) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C11 C10 C9 120.4(2) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 119.6(2) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C13 C12 C11 120.2(2) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C8 121.1(2) . . ?
C12 C13 H13 119.4 . . ?
C8 C13 H13 119.4 . . ?
C15 C14 C19 117.40(15) . . ?
C15 C14 P2 116.10(12) . . ?
C19 C14 P2 126.50(13) . . ?
C16 C15 C14 121.56(17) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C17 119.94(17) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 119.68(16) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C19 120.16(17) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C14 121.25(17) . . ?
C18 C19 H19 119.4 . . ?
C14 C19 H19 119.4 . . ?
C21 C20 C25 117.91(15) . . ?
C21 C20 P2 119.47(12) . . ?
C25 C20 P2 122.58(13) . . ?
C22 C21 C20 121.41(16) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C21 C22 C23 120.05(17) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 119.20(16) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C23 C24 C25 120.67(16) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C24 C25 C20 120.62(16) . . ?
C24 C25 H25 119.7 . . ?
C20 C25 H25 119.7 . . ?
N1 C26 C31 121.51(16) . . ?
N1 C26 C27 119.47(15) . . ?
C31 C26 C27 118.70(15) . . ?
C28 C27 C26 119.62(17) . . ?
C28 C27 C32 120.79(17) . . ?
C26 C27 C32 119.51(15) . . ?
C29 C28 C27 121.31(19) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C30 C29 C28 119.31(17) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C29 C30 C31 121.75(19) . . ?
C29 C30 H30 119.1 . . ?
C31 C30 H30 119.1 . . ?
C30 C31 C26 119.26(18) . . ?
C30 C31 C35 119.19(17) . . ?
C26 C31 C35 121.53(16) . . ?
C27 C32 C34 113.89(16) . . ?
C27 C32 C33 110.42(15) . . ?
C34 C32 C33 110.03(18) . . ?
C27 C32 H32 107.4 . . ?
C34 C32 H32 107.4 . . ?
C33 C32 H32 107.4 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 C37 112.25(18) . . ?
C31 C35 C36 112.27(18) . . ?
C37 C35 C36 109.94(18) . . ?
C31 C35 H35 107.4 . . ?
C37 C35 H35 107.4 . . ?
C36 C35 H35 107.4 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N2 C38 C39 120.94(15) . . ?
N2 C38 C43 120.38(15) . . ?
C39 C38 C43 118.15(15) . . ?
N2 C38 Li1 39.43(9) . . ?
C39 C38 Li1 106.97(13) . . ?
C43 C38 Li1 114.55(13) . . ?
C40 C39 C38 120.09(17) . . ?
C40 C39 C44 117.80(16) . . ?
C38 C39 C44 122.00(15) . . ?
C41 C40 C39 121.52(19) . . ?
C41 C40 H40 119.2 . . ?
C39 C40 H40 119.2 . . ?
C42 C41 C40 118.69(17) . . ?
C42 C41 H41 120.7 . . ?
C40 C41 H41 120.7 . . ?
C41 C42 C43 122.22(18) . . ?
C41 C42 H42 118.9 . . ?
C43 C42 H42 118.9 . . ?
C42 C43 C38 119.25(18) . . ?
C42 C43 C47 119.55(16) . . ?
C38 C43 C47 120.97(15) . . ?
C39 C44 C46 111.86(15) . . ?
C39 C44 C45 111.88(15) . . ?
C46 C44 C45 110.04(16) . . ?
C39 C44 H44 107.6 . . ?
C46 C44 H44 107.6 . . ?
C45 C44 H44 107.6 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 C49 113.73(18) . . ?
C43 C47 C48 109.98(15) . . ?
C49 C47 C48 109.59(16) . . ?
C43 C47 H47 107.8 . . ?
C49 C47 H47 107.8 . . ?
C48 C47 H47 107.8 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O1 C50 C51 105.68(15) . . ?
O1 C50 H50A 110.6 . . ?
C51 C50 H50A 110.6 . . ?
O1 C50 H50B 110.6 . . ?
C51 C50 H50B 110.6 . . ?
H50A C50 H50B 108.7 . . ?
C50 C51 C52 102.28(16) . . ?
C50 C51 H51A 111.3 . . ?
C52 C51 H51A 111.3 . . ?
C50 C51 H51B 111.3 . . ?
C52 C51 H51B 111.3 . . ?
H51A C51 H51B 109.2 . . ?
C53 C52 C51 101.66(16) . . ?
C53 C52 H52A 111.4 . . ?
C51 C52 H52A 111.4 . . ?
C53 C52 H52B 111.4 . . ?
C51 C52 H52B 111.4 . . ?
H52A C52 H52B 109.3 . . ?
O1 C53 C52 105.39(15) . . ?
O1 C53 H53A 110.7 . . ?
C52 C53 H53A 110.7 . . ?
O1 C53 H53B 110.7 . . ?
C52 C53 H53B 110.7 . . ?
H53A C53 H53B 108.8 . . ?
O2 C54 C55 100.0(7) . . ?
O2 C54 H54A 111.8 . . ?
C55 C54 H54A 111.8 . . ?
O2 C54 H54B 111.8 . . ?
C55 C54 H54B 111.8 . . ?
H54A C54 H54B 109.5 . . ?
C56A C55A C54A 103.5(4) . . ?
C56A C55A H55A 111.1 . . ?
C54A C55A H55A 111.1 . . ?
C56A C55A H55B 111.1 . . ?
C54A C55A H55B 111.1 . . ?
H55A C55A H55B 109.0 . . ?
C55 C56 C57 105.1(7) . . ?
C55 C56 H56A 110.7 . . ?
C57 C56 H56A 110.7 . . ?
C55 C56 H56B 110.7 . . ?
C57 C56 H56B 110.7 . . ?
H56A C56 H56B 108.8 . . ?
O2 C57 C56 101.8(7) . . ?
O2 C57 H57A 111.4 . . ?
C56 C57 H57A 111.4 . . ?
O2 C57 H57B 111.4 . . ?
C56 C57 H57B 111.4 . . ?
H57A C57 H57B 109.3 . . ?
O3 C58 C59 107.38(19) . . ?
O3 C58 H58A 110.2 . . ?
C59 C58 H58A 110.2 . . ?
O3 C58 H58B 110.2 . . ?
C59 C58 H58B 110.2 . . ?
H58A C58 H58B 108.5 . . ?
C58 C59 C60 104.6(2) . . ?
C58 C59 H59A 110.8 . . ?
C60 C59 H59A 110.8 . . ?
C58 C59 H59B 110.8 . . ?
C60 C59 H59B 110.8 . . ?
H59A C59 H59B 108.9 . . ?
C61 C60 C59 102.8(2) . . ?
C61 C60 H60A 111.2 . . ?
C59 C60 H60A 111.2 . . ?
C61 C60 H60B 111.2 . . ?
C59 C60 H60B 111.2 . . ?
H60A C60 H60B 109.1 . . ?
O3 C61 C60 104.4(2) . . ?
O3 C61 H61A 110.9 . . ?
C60 C61 H61A 110.9 . . ?
O3 C61 H61B 110.9 . . ?
C60 C61 H61B 110.9 . . ?
H61A C61 H61B 108.9 . . ?
O4 C62 C63 105.7(2) . . ?
O4 C62 H62A 110.6 . . ?
C63 C62 H62A 110.6 . . ?
O4 C62 H62B 110.6 . . ?
C63 C62 H62B 110.6 . . ?
H62A C62 H62B 108.7 . . ?
C64 C63 C62 101.4(2) . . ?
C64 C63 H63A 111.5 . . ?
C62 C63 H63A 111.5 . . ?
C64 C63 H63B 111.5 . . ?
C62 C63 H63B 111.5 . . ?
H63A C63 H63B 109.3 . . ?
C63 C64 C65 102.64(19) . . ?
C63 C64 H64A 111.2 . . ?
C65 C64 H64A 111.2 . . ?
C63 C64 H64B 111.2 . . ?
C65 C64 H64B 111.2 . . ?
H64A C64 H64B 109.2 . . ?
O4 C65 C64 105.90(17) . . ?
O4 C65 H65A 110.6 . . ?
C64 C65 H65A 110.6 . . ?
O4 C65 H65B 110.6 . . ?
C64 C65 H65B 110.6 . . ?
H65A C65 H65B 108.7 . . ?
P4 C66 P3 127.89(10) . . ?
P4 C66 Li6 120.36(13) . . ?
P3 C66 Li6 94.46(12) . . ?
P4 C66 Li5 126.82(13) . . ?
P3 C66 Li5 99.87(12) . . ?
Li6 C66 Li5 69.87(14) . . ?
C72 C67 C68 123.18(16) . . ?
C72 C67 P3 119.26(14) . . ?
C68 C67 P3 116.97(13) . . ?
C72 C67 Li6 142.54(15) . . ?
C68 C67 Li6 57.60(12) . . ?
P3 C67 Li6 78.40(10) . . ?
C69 C68 C67 113.68(17) . . ?
C69 C68 Li6 133.58(17) . . ?
C67 C68 Li6 89.02(14) . . ?
C69 C68 Li5 131.43(18) . . ?
C67 C68 Li5 107.58(15) . . ?
Li6 C68 Li5 69.44(14) . . ?
C70 C69 C68 123.7(2) . . ?
C70 C69 H69 118.2 . . ?
C68 C69 H69 118.2 . . ?
C69 C70 C71 120.46(18) . . ?
C69 C70 H70 119.8 . . ?
C71 C70 H70 119.8 . . ?
C72 C71 C70 118.58(19) . . ?
C72 C71 H71 120.7 . . ?
C70 C71 H71 120.7 . . ?
C71 C72 C67 120.30(18) . . ?
C71 C72 H72 119.8 . . ?
C67 C72 H72 119.8 . . ?
C78 C73 C74 117.66(17) . . ?
C78 C73 P3 125.30(14) . . ?
C74 C73 P3 117.02(14) . . ?
C75 C74 C73 121.5(2) . . ?
C75 C74 H74 119.2 . . ?
C73 C74 H74 119.2 . . ?
C76 C75 C74 119.9(2) . . ?
C76 C75 H75 120.0 . . ?
C74 C75 H75 120.0 . . ?
C77 C76 C75 119.72(19) . . ?
C77 C76 H76 120.1 . . ?
C75 C76 H76 120.1 . . ?
C76 C77 C78 120.3(2) . . ?
C76 C77 H77 119.9 . . ?
C78 C77 H77 119.9 . . ?
C73 C78 C77 120.87(19) . . ?
C73 C78 H78 119.6 . . ?
C77 C78 H78 119.6 . . ?
C84 C79 C80 117.52(16) . . ?
C84 C79 P4 126.75(14) . . ?
C80 C79 P4 115.69(13) . . ?
C81 C80 C79 121.33(18) . . ?
C81 C80 H80 119.3 . . ?
C79 C80 H80 119.3 . . ?
C80 C81 C82 120.16(18) . . ?
C80 C81 H81 119.9 . . ?
C82 C81 H81 119.9 . . ?
C83 C82 C81 119.46(18) . . ?
C83 C82 H82 120.3 . . ?
C81 C82 H82 120.3 . . ?
C82 C83 C84 120.64(18) . . ?
C82 C83 H83 119.7 . . ?
C84 C83 H83 119.7 . . ?
C79 C84 C83 120.88(18) . . ?
C79 C84 H84 119.6 . . ?
C83 C84 H84 119.6 . . ?
C86 C85 C90 118.36(15) . . ?
C86 C85 P4 119.17(13) . . ?
C90 C85 P4 122.41(13) . . ?
C85 C86 C87 120.90(17) . . ?
C85 C86 H86 119.6 . . ?
C87 C86 H86 119.6 . . ?
C88 C87 C86 120.04(17) . . ?
C88 C87 H87 120.0 . . ?
C86 C87 H87 120.0 . . ?
C89 C88 C87 119.65(16) . . ?
C89 C88 H88 120.2 . . ?
C87 C88 H88 120.2 . . ?
C88 C89 C90 120.22(17) . . ?
C88 C89 H89 119.9 . . ?
C90 C89 H89 119.9 . . ?
C89 C90 C85 120.78(16) . . ?
C89 C90 H90 119.6 . . ?
C85 C90 H90 119.6 . . ?
N3 C91 C92 119.80(15) . . ?
N3 C91 C96 121.37(16) . . ?
C92 C91 C96 118.39(15) . . ?
N3 C91 Li4 40.82(9) . . ?
C92 C91 Li4 110.99(13) . . ?
C96 C91 Li4 109.61(13) . . ?
C93 C92 C91 119.83(17) . . ?
C93 C92 C97 119.82(16) . . ?
C91 C92 C97 120.31(14) . . ?
C94 C93 C92 121.44(19) . . ?
C94 C93 H93 119.3 . . ?
C92 C93 H93 119.3 . . ?
C95 C94 C93 119.14(17) . . ?
C95 C94 H94 120.4 . . ?
C93 C94 H94 120.4 . . ?
C94 C95 C96 121.71(19) . . ?
C94 C95 H95 119.1 . . ?
C96 C95 H95 119.1 . . ?
C95 C96 C91 119.49(18) . . ?
C95 C96 C100 120.01(17) . . ?
C91 C96 C100 120.48(16) . . ?
C98 C97 C92 112.84(16) . . ?
C98 C97 C99 111.05(18) . . ?
C92 C97 C99 111.64(16) . . ?
C98 C97 H97 107.0 . . ?
C92 C97 H97 107.0 . . ?
C99 C97 H97 107.0 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C97 C99 H99A 109.5 . . ?
C97 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C97 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C96 C100 C101 111.43(19) . . ?
C96 C100 C102 112.01(18) . . ?
C101 C100 C102 110.56(17) . . ?
C96 C100 H100 107.5 . . ?
C101 C100 H100 107.5 . . ?
C102 C100 H100 107.5 . . ?
C100 C101 H10A 109.5 . . ?
C100 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C100 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C100 C102 H10D 109.5 . . ?
C100 C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
C100 C102 H10F 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
N4 C103 C104 121.02(15) . . ?
N4 C103 C108 120.12(15) . . ?
C104 C103 C108 118.35(15) . . ?
C105 C104 C103 119.44(16) . . ?
C105 C104 C109 118.63(15) . . ?
C103 C104 C109 121.86(14) . . ?
C106 C105 C104 121.91(17) . . ?
C106 C105 H105 119.0 . . ?
C104 C105 H105 119.0 . . ?
C105 C106 C107 118.97(17) . . ?
C105 C106 H106 120.5 . . ?
C107 C106 H106 120.5 . . ?
C106 C107 C108 121.83(18) . . ?
C106 C107 H107 119.1 . . ?
C108 C107 H107 119.1 . . ?
C107 C108 C103 119.43(16) . . ?
C107 C108 C112 119.52(16) . . ?
C103 C108 C112 120.92(15) . . ?
C104 C109 C111 112.32(15) . . ?
C104 C109 C110 111.62(15) . . ?
C111 C109 C110 110.28(15) . . ?
C104 C109 H109 107.5 . . ?
C111 C109 H109 107.5 . . ?
C110 C109 H109 107.5 . . ?
C109 C110 H11A 109.5 . . ?
C109 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C109 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C109 C111 H11D 109.5 . . ?
C109 C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?
C109 C111 H11F 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C108 C112 C114 114.36(16) . . ?
C108 C112 C113 109.68(15) . . ?
C114 C112 C113 110.41(16) . . ?
C108 C112 H112 107.4 . . ?
C114 C112 H112 107.4 . . ?
C113 C112 H112 107.4 . . ?
C112 C113 H11G 109.5 . . ?
C112 C113 H11H 109.5 . . ?
H11G C113 H11H 109.5 . . ?
C112 C113 H11I 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
C112 C114 H11J 109.5 . . ?
C112 C114 H11K 109.5 . . ?
H11J C114 H11K 109.5 . . ?
C112 C114 H11L 109.5 . . ?
H11J C114 H11L 109.5 . . ?
H11K C114 H11L 109.5 . . ?
O5 C115 C116 105.7(5) . . ?
O5 C115 H11M 110.6 . . ?
C116 C115 H11M 110.6 . . ?
O5 C115 H11N 110.6 . . ?
C116 C115 H11N 110.6 . . ?
H11M C115 H11N 108.7 . . ?
C117 C116 C115 95.7(7) . . ?
C117 C116 H11O 112.6 . . ?
C115 C116 H11O 112.6 . . ?
C117 C116 H11P 112.6 . . ?
C115 C116 H11P 112.6 . . ?
H11O C116 H11P 110.1 . . ?
C122 C121 C120 98.3(9) . . ?
C122 C121 H12A 112.1 . . ?
C120 C121 H12A 112.1 . . ?
C122 C121 H12B 112.1 . . ?
C120 C121 H12B 112.1 . . ?
H12A C121 H12B 109.7 . . ?
O5 C122 C121 105.8(8) . . ?
O5 C122 H12C 110.6 . . ?
C121 C122 H12C 110.6 . . ?
O5 C122 H12D 110.6 . . ?
C121 C122 H12D 110.6 . . ?
H12C C122 H12D 108.7 . . ?
O6 C123 C124 105.4(6) . . ?
O6 C123 H12E 110.7 . . ?
C124 C123 H12E 110.7 . . ?
O6 C123 H12F 110.7 . . ?
C124 C123 H12F 110.7 . . ?
H12E C123 H12F 108.8 . . ?
C126 C125 C124 100.1(5) . . ?
C126 C125 H12G 111.8 . . ?
C124 C125 H12G 111.8 . . ?
C126 C125 H12H 111.8 . . ?
C124 C125 H12H 111.8 . . ?
H12G C125 H12H 109.5 . . ?
O6 C126 C125 103.1(4) . . ?
O6 C126 H12I 111.2 . . ?
C125 C126 H12I 111.2 . . ?
O6 C126 H12J 111.2 . . ?
C125 C126 H12J 111.2 . . ?
H12I C126 H12J 109.1 . . ?
O7 C131 C132 105.78(19) . . ?
O7 C131 H13A 110.6 . . ?
C132 C131 H13A 110.6 . . ?
O7 C131 H13B 110.6 . . ?
C132 C131 H13B 110.6 . . ?
H13A C131 H13B 108.7 . . ?
C131 C132 C133 102.2(2) . . ?
C131 C132 H13C 111.3 . . ?
C133 C132 H13C 111.3 . . ?
C131 C132 H13D 111.3 . . ?
C133 C132 H13D 111.3 . . ?
H13C C132 H13D 109.2 . . ?
C134 C133 C132 102.36(19) . . ?
C134 C133 H13E 111.3 . . ?
C132 C133 H13E 111.3 . . ?
C134 C133 H13F 111.3 . . ?
C132 C133 H13F 111.3 . . ?
H13E C133 H13F 109.2 . . ?
O7 C134 C133 106.05(16) . . ?
O7 C134 H13G 110.5 . . ?
C133 C134 H13G 110.5 . . ?
O7 C134 H13H 110.5 . . ?
C133 C134 H13H 110.5 . . ?
H13G C134 H13H 108.7 . . ?
O8 C139 C140 106.16(17) . . ?
O8 C139 H13I 110.5 . . ?
C140 C139 H13I 110.5 . . ?
O8 C139 H13J 110.5 . . ?
C140 C139 H13J 110.5 . . ?
H13I C139 H13J 108.7 . . ?
C139 C140 C141 103.69(18) . . ?
C139 C140 H14A 111.0 . . ?
C141 C140 H14A 111.0 . . ?
C139 C140 H14B 111.0 . . ?
C141 C140 H14B 111.0 . . ?
H14A C140 H14B 109.0 . . ?
C142 C141 C140 103.81(18) . . ?
C142 C141 H14C 111.0 . . ?
C140 C141 H14C 111.0 . . ?
C142 C141 H14D 111.0 . . ?
C140 C141 H14D 111.0 . . ?
H14C C141 H14D 109.0 . . ?
O8 C142 C141 103.77(18) . . ?
O8 C142 H14E 111.0 . . ?
C141 C142 H14E 111.0 . . ?
O8 C142 H14F 111.0 . . ?
C141 C142 H14F 111.0 . . ?
H14E C142 H14F 109.0 . . ?
C144 C143 C143 109.2(5) . 2_657 ?
C144 C143 H14G 109.8 . . ?
C143 C143 H14G 109.8 2_657 . ?
C144 C143 H14H 109.8 . . ?
C143 C143 H14H 109.8 2_657 . ?
H14G C143 H14H 108.3 . . ?
C143 C144 C145 110.9(4) . . ?
C143 C144 H14I 109.5 . . ?
C145 C144 H14I 109.5 . . ?
C143 C144 H14J 109.5 . . ?
C145 C144 H14J 109.5 . . ?
H14I C144 H14J 108.0 . . ?
C144 C145 H14K 109.5 . . ?
C144 C145 H14L 109.5 . . ?
H14K C145 H14L 109.5 . . ?
C144 C145 H14M 109.5 . . ?
H14K C145 H14M 109.5 . . ?
H14L C145 H14M 109.5 . . ?
C56 C55 C54 104.6(8) . . ?
C56 C55 H55C 110.8 . . ?
C54 C55 H55C 110.8 . . ?
C56 C55 H55D 110.8 . . ?
C54 C55 H55D 110.8 . . ?
H55C C55 H55D 108.9 . . ?
O2 C57A C56A 108.6(5) . . ?
O2 C57A H57C 110.0 . . ?
C56A C57A H57C 110.0 . . ?
O2 C57A H57D 110.0 . . ?
C56A C57A H57D 110.0 . . ?
H57C C57A H57D 108.3 . . ?
C55A C56A C57A 104.4(4) . . ?
C55A C56A H56C 110.9 . . ?
C57A C56A H56C 110.9 . . ?
C55A C56A H56D 110.9 . . ?
C57A C56A H56D 110.9 . . ?
H56C C56A H56D 108.9 . . ?
O2 C54A C55A 105.2(4) . . ?
O2 C54A H54C 110.7 . . ?
C55A C54A H54C 110.7 . . ?
O2 C54A H54D 110.7 . . ?
C55A C54A H54D 110.7 . . ?
H54C C54A H54D 108.8 . . ?
C119 C120 C121 103.1(6) . . ?
C119 C120 H12K 111.2 . . ?
C121 C120 H12K 111.2 . . ?
C119 C120 H12L 111.2 . . ?
C121 C120 H12L 111.2 . . ?
H12K C120 H12L 109.1 . . ?
C116 C117 C118 108.0(10) . . ?
C116 C117 H11Q 110.1 . . ?
C118 C117 H11Q 110.1 . . ?
C116 C117 H11R 110.1 . . ?
C118 C117 H11R 110.1 . . ?
H11Q C117 H11R 108.4 . . ?
O5 C119 C120 102.4(4) . . ?
O5 C119 H11S 111.3 . . ?
C120 C119 H11S 111.3 . . ?
O5 C119 H11T 111.3 . . ?
C120 C119 H11T 111.3 . . ?
H11S C119 H11T 109.2 . . ?
O5 C118 C117 104.9(10) . . ?
O5 C118 H11U 110.8 . . ?
C117 C118 H11U 110.8 . . ?
O5 C118 H11V 110.8 . . ?
C117 C118 H11V 110.8 . . ?
H11U C118 H11V 108.9 . . ?
O6A C130 C129 106.2(6) . . ?
O6A C130 H13K 110.5 . . ?
C129 C130 H13K 110.5 . . ?
O6A C130 H13L 110.5 . . ?
C129 C130 H13L 110.5 . . ?
H13K C130 H13L 108.7 . . ?
C130 C129 C128 90.1(10) . . ?
C130 C129 H12M 113.6 . . ?
C128 C129 H12M 113.6 . . ?
C130 C129 H12N 113.6 . . ?
C128 C129 H12N 113.6 . . ?
H12M C129 H12N 110.9 . . ?
C127 C128 C129 96.7(10) . . ?
C127 C128 H12O 112.4 . . ?
C129 C128 H12O 112.4 . . ?
C127 C128 H12P 112.4 . . ?
C129 C128 H12P 112.4 . . ?
H12O C128 H12P 110.0 . . ?
C123 C124 C125 104.5(5) . . ?
C123 C124 H12Q 110.8 . . ?
C125 C124 H12Q 110.8 . . ?
C123 C124 H12R 110.8 . . ?
C125 C124 H12R 110.8 . . ?
H12Q C124 H12R 108.9 . . ?
O6A C127 C128 97.5(11) . . ?
O6A C127 H12S 112.3 . . ?
C128 C127 H12S 112.3 . . ?
O6A C127 H12T 112.3 . . ?
C128 C127 H12T 112.3 . . ?
H12S C127 H12T 109.9 . . ?
C130 O6A C127 106.5(9) . . ?
C130 O6A Li5 114.6(6) . . ?
C127 O6A Li5 138.9(8) . . ?
C123 O6 C126 110.2(5) . . ?
C123 O6 Li5 130.4(5) . . ?
C126 O6 Li5 111.2(3) . . ?

_diffrn_measured_fraction_theta_max 0.847
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.815
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.065

#===END
_database_code_depnum_ccdc_archive 'CCDC 997649'
