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

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_[LLi(THF)3]

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H51 Li N O3 P'
_chemical_formula_weight         583.69

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                   10.393(2)
_cell_length_b                   18.147(4)
_cell_length_c                   18.322(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.61(3)
_cell_angle_gamma                90.00
_cell_volume                     3372.2(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    30530
_cell_measurement_theta_min      1.60
_cell_measurement_theta_max      28.71

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1264
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9931
_exptl_absorpt_correction_T_max  0.9965
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'

_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            29970
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.60
_diffrn_reflns_theta_max         28.71
_reflns_number_total             8381
_reflns_number_gt                6963
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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)+(0.0548P)²+1.8235P] 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       0.0463(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8381
_refine_ls_number_parameters     412
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.1234
_refine_ls_wR_factor_gt          0.1146
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.039
_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 0.67260(3) 0.066601(15) 0.210358(15) 0.01773(6) Uani 1 1 d . . .
O1 O 0.68936(9) 0.29691(4) 0.35491(5) 0.02455(19) Uani 1 1 d . . .
N1 N 0.66822(9) 0.12998(5) 0.27548(5) 0.01710(18) Uani 1 1 d . . .
C1 C 0.49883(12) 0.04907(6) 0.16371(6) 0.0223(2) Uani 1 1 d . . .
Li1 Li 0.62213(19) 0.23700(11) 0.26313(11) 0.0209(4) Uani 1 1 d . A .
O2 O 0.43196(8) 0.27287(5) 0.23920(5) 0.0277(2) Uani 1 1 d D . .
C2 C 0.39194(12) 0.08202(8) 0.18529(7) 0.0295(3) Uani 1 1 d . . .
H2 H 0.4071 0.1188 0.2231 0.035 Uiso 1 1 calc R . .
O3 O 0.69798(8) 0.30027(5) 0.19500(5) 0.02220(17) Uani 1 1 d . . .
C3 C 0.26275(13) 0.06173(10) 0.15215(7) 0.0381(4) Uani 1 1 d . . .
H3 H 0.1907 0.0848 0.1672 0.046 Uiso 1 1 calc R . .
C4 C 0.23972(14) 0.00769(9) 0.09713(8) 0.0403(4) Uani 1 1 d . . .
H4 H 0.1521 -0.0072 0.0755 0.048 Uiso 1 1 calc R . .
C5 C 0.34504(16) -0.02447(8) 0.07383(8) 0.0385(4) Uani 1 1 d . . .
H5 H 0.3294 -0.0604 0.0352 0.046 Uiso 1 1 calc R . .
C6 C 0.47296(14) -0.00417(7) 0.10689(7) 0.0310(3) Uani 1 1 d . . .
H6 H 0.5445 -0.0267 0.0908 0.037 Uiso 1 1 calc R . .
C7 C 0.71731(12) 0.11697(6) 0.13072(6) 0.0214(2) Uani 1 1 d . . .
C8 C 0.84181(13) 0.10512(7) 0.11578(7) 0.0269(3) Uani 1 1 d . . .
H8 H 0.9002 0.0710 0.1455 0.032 Uiso 1 1 calc R . .
C9 C 0.88209(14) 0.14257(8) 0.05788(7) 0.0349(3) Uani 1 1 d . . .
H9 H 0.9675 0.1343 0.0488 0.042 Uiso 1 1 calc R . .
C10 C 0.79735(16) 0.19161(8) 0.01400(7) 0.0384(3) Uani 1 1 d . . .
H10 H 0.8243 0.2169 -0.0255 0.046 Uiso 1 1 calc R . .
C11 C 0.67286(15) 0.20399(7) 0.02745(7) 0.0332(3) Uani 1 1 d . . .
H11 H 0.6147 0.2378 -0.0028 0.040 Uiso 1 1 calc R . .
C12 C 0.63333(13) 0.16673(7) 0.08535(6) 0.0246(2) Uani 1 1 d . . .
H12 H 0.5478 0.1753 0.0941 0.029 Uiso 1 1 calc R . .
C13 C 0.73583(10) 0.11124(6) 0.34889(6) 0.0166(2) Uani 1 1 d . . .
C14 C 0.66363(11) 0.10292(6) 0.40620(6) 0.0178(2) Uani 1 1 d . . .
C15 C 0.72874(11) 0.08575(6) 0.47907(6) 0.0208(2) Uani 1 1 d . . .
H15 H 0.6789 0.0797 0.5164 0.025 Uiso 1 1 calc R . .
C16 C 0.86425(12) 0.07726(7) 0.49839(6) 0.0226(2) Uani 1 1 d . . .
H16 H 0.9071 0.0650 0.5482 0.027 Uiso 1 1 calc R . .
C17 C 0.93616(11) 0.08705(7) 0.44374(6) 0.0223(2) Uani 1 1 d . . .
H17 H 1.0293 0.0819 0.4568 0.027 Uiso 1 1 calc R . .
C18 C 0.87535(11) 0.10420(6) 0.37016(6) 0.0184(2) Uani 1 1 d . . .
C19 C 0.51435(11) 0.11023(6) 0.38827(6) 0.0206(2) Uani 1 1 d . . .
H19 H 0.4887 0.1410 0.3421 0.025 Uiso 1 1 calc R . .
C20 C 0.46280(14) 0.14876(9) 0.45040(7) 0.0384(3) Uani 1 1 d . . .
H20A H 0.4761 0.1167 0.4945 0.058 Uiso 1 1 calc R . .
H20B H 0.3686 0.1592 0.4330 0.058 Uiso 1 1 calc R . .
H20C H 0.5107 0.1951 0.4636 0.058 Uiso 1 1 calc R . .
C21 C 0.44961(12) 0.03486(7) 0.37108(8) 0.0302(3) Uani 1 1 d . . .
H21A H 0.4792 0.0125 0.3289 0.045 Uiso 1 1 calc R . .
H21B H 0.3536 0.0407 0.3582 0.045 Uiso 1 1 calc R . .
H21C H 0.4745 0.0030 0.4151 0.045 Uiso 1 1 calc R . .
C22 C 0.96303(11) 0.11548(7) 0.31463(6) 0.0226(2) Uani 1 1 d . . .
H22 H 0.9061 0.1329 0.2665 0.027 Uiso 1 1 calc R . .
C23 C 1.06861(13) 0.17395(8) 0.34122(8) 0.0351(3) Uani 1 1 d . . .
H23A H 1.0266 0.2198 0.3519 0.053 Uiso 1 1 calc R . .
H23B H 1.1177 0.1828 0.3021 0.053 Uiso 1 1 calc R . .
H23C H 1.1293 0.1567 0.3867 0.053 Uiso 1 1 calc R . .
C24 C 1.02816(13) 0.04273(8) 0.29918(8) 0.0321(3) Uani 1 1 d . . .
H24A H 1.0829 0.0239 0.3459 0.048 Uiso 1 1 calc R . .
H24B H 1.0833 0.0514 0.2629 0.048 Uiso 1 1 calc R . .
H24C H 0.9597 0.0065 0.2789 0.048 Uiso 1 1 calc R . .
C25 C 0.67173(14) 0.37543(7) 0.34710(7) 0.0276(3) Uani 1 1 d . . .
H25A H 0.5880 0.3873 0.3115 0.033 Uiso 1 1 calc R . .
H25B H 0.7456 0.3982 0.3290 0.033 Uiso 1 1 calc R . .
C26 C 0.66898(16) 0.40252(8) 0.42518(7) 0.0352(3) Uani 1 1 d . . .
H26A H 0.5775 0.4051 0.4325 0.042 Uiso 1 1 calc R . .
H26B H 0.7103 0.4518 0.4345 0.042 Uiso 1 1 calc R . .
C27 C 0.74906(18) 0.34431(8) 0.47652(8) 0.0428(4) Uani 1 1 d . . .
H27A H 0.8301 0.3662 0.5075 0.051 Uiso 1 1 calc R . .
H27B H 0.6962 0.3225 0.5099 0.051 Uiso 1 1 calc R . .
C28 C 0.78230(16) 0.28761(8) 0.42449(8) 0.0373(3) Uani 1 1 d . . .
H28A H 0.8733 0.2949 0.4177 0.045 Uiso 1 1 calc R . .
H28B H 0.7753 0.2375 0.4446 0.045 Uiso 1 1 calc R . .
C29 C 0.3478(2) 0.28176(19) 0.16561(14) 0.0349(8) Uani 0.653(3) 1 d PD A 1
H29A H 0.3476 0.2362 0.1358 0.042 Uiso 0.653(3) 1 calc PR A 1
H29B H 0.3794 0.3230 0.1388 0.042 Uiso 0.653(3) 1 calc PR A 1
C30 C 0.2102(2) 0.29780(19) 0.17728(13) 0.0525(8) Uani 0.653(3) 1 d PD A 1
H30A H 0.1621 0.3320 0.1388 0.063 Uiso 0.653(3) 1 calc PR A 1
H30B H 0.1583 0.2520 0.1767 0.063 Uiso 0.653(3) 1 calc PR A 1
C31 C 0.2395(3) 0.33298(16) 0.25380(15) 0.0414(7) Uani 0.653(3) 1 d PD A 1
H31A H 0.1642 0.3275 0.2784 0.050 Uiso 0.653(3) 1 calc PR A 1
H31B H 0.2603 0.3860 0.2508 0.050 Uiso 0.653(3) 1 calc PR A 1
C32 C 0.35819(13) 0.29030(9) 0.29498(8) 0.0356(3) Uani 1 1 d D A .
H32A H 0.4117 0.3205 0.3354 0.043 Uiso 1 1 calc R B 1
H32B H 0.3305 0.2448 0.3171 0.043 Uiso 1 1 calc R B 1
C33 C 0.83926(12) 0.30006(7) 0.20538(7) 0.0264(3) Uani 1 1 d . A .
H33A H 0.8680 0.2611 0.1747 0.032 Uiso 1 1 calc R . .
H33B H 0.8817 0.2915 0.2585 0.032 Uiso 1 1 calc R . .
C34 C 0.87443(14) 0.37532(8) 0.18061(9) 0.0372(3) Uani 1 1 d . . .
H34A H 0.8824 0.4118 0.2216 0.045 Uiso 1 1 calc R A .
H34B H 0.9580 0.3740 0.1631 0.045 Uiso 1 1 calc R . .
C35 C 0.75921(15) 0.39283(8) 0.11741(8) 0.0366(3) Uani 1 1 d . A .
H35A H 0.7716 0.3714 0.0697 0.044 Uiso 1 1 calc R . .
H35B H 0.7465 0.4467 0.1112 0.044 Uiso 1 1 calc R . .
C36 C 0.64355(12) 0.35721(7) 0.14225(7) 0.0259(3) Uani 1 1 d . A .
H36A H 0.5960 0.3941 0.1662 0.031 Uiso 1 1 calc R . .
H36B H 0.5812 0.3357 0.0988 0.031 Uiso 1 1 calc R . .
C30A C 0.2623(4) 0.3470(3) 0.1796(2) 0.0475(13) Uani 0.347(3) 1 d PD A 2
H30C H 0.3083 0.3899 0.1636 0.057 Uiso 0.347(3) 1 calc PR A 2
H30D H 0.1706 0.3459 0.1497 0.057 Uiso 0.347(3) 1 calc PR A 2
C29A C 0.3341(6) 0.2756(3) 0.1696(3) 0.0409(17) Uani 0.347(3) 1 d PD A 2
H29C H 0.2741 0.2327 0.1642 0.049 Uiso 0.347(3) 1 calc PR A 2
H29D H 0.3756 0.2782 0.1259 0.049 Uiso 0.347(3) 1 calc PR A 2
C31A C 0.2638(6) 0.3517(3) 0.2626(3) 0.0539(18) Uani 0.347(3) 1 d PD A 2
H31C H 0.2965 0.4002 0.2834 0.065 Uiso 0.347(3) 1 calc PR A 2
H31D H 0.1749 0.3430 0.2722 0.065 Uiso 0.347(3) 1 calc PR 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 of the THF molecules is disordered and was modelled with two positions
 each for C29, C30, and C31, and the occupancies for both parts were refined
 to 65.3% for part 1 and 34.7% for part 2. Geometry restraints have been
 used on this THF molecule (O2, C29-C32). 
;

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 1.6649(10) . ?
P1 C1 1.8492(13) . ?
P1 C7 1.8646(12) . ?
O1 C28 1.4315(16) . ?
O1 C25 1.4398(14) . ?
O1 Li1 1.996(2) . ?
N1 C13 1.4164(14) . ?
N1 Li1 2.001(2) . ?
C1 C2 1.3927(19) . ?
C1 C6 1.4027(17) . ?
Li1 O3 1.982(2) . ?
Li1 O2 2.036(2) . ?
O2 C32 1.4402(16) . ?
O2 C29 1.447(2) . ?
O2 C29A 1.448(5) . ?
C2 C3 1.3968(18) . ?
C2 H2 0.9500 . ?
O3 C33 1.4389(14) . ?
O3 C36 1.4431(14) . ?
C3 C4 1.389(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.3964(18) . ?
C7 C12 1.3969(17) . ?
C8 C9 1.3987(18) . ?
C8 H8 0.9500 . ?
C9 C10 1.380(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.3935(17) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.4227(15) . ?
C13 C14 1.4255(15) . ?
C14 C15 1.3940(15) . ?
C14 C19 1.5199(16) . ?
C15 C16 1.3838(17) . ?
C15 H15 0.9500 . ?
C16 C17 1.3855(17) . ?
C16 H16 0.9500 . ?
C17 C18 1.3934(16) . ?
C17 H17 0.9500 . ?
C18 C22 1.5206(16) . ?
C19 C21 1.5265(18) . ?
C19 C20 1.5290(17) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.5276(18) . ?
C22 C24 1.5380(19) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.5188(18) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.533(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.493(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.520(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.510(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.511(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C31A 1.517(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.5091(19) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.507(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.5195(19) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C30A C31A 1.520(5) . ?
C30A C29A 1.526(5) . ?
C30A H30C 0.9900 . ?
C30A H30D 0.9900 . ?
C29A H29C 0.9900 . ?
C29A H29D 0.9900 . ?
C31A H31C 0.9900 . ?
C31A H31D 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 105.86(5) . . ?
N1 P1 C7 105.82(5) . . ?
C1 P1 C7 96.18(6) . . ?
C28 O1 C25 104.58(9) . . ?
C28 O1 Li1 136.89(10) . . ?
C25 O1 Li1 116.22(9) . . ?
C13 N1 P1 115.41(7) . . ?
C13 N1 Li1 113.41(9) . . ?
P1 N1 Li1 129.25(8) . . ?
C2 C1 C6 118.09(12) . . ?
C2 C1 P1 123.64(9) . . ?
C6 C1 P1 118.11(10) . . ?
O3 Li1 O1 95.79(9) . . ?
O3 Li1 N1 121.01(11) . . ?
O1 Li1 N1 113.71(10) . . ?
O3 Li1 O2 100.38(9) . . ?
O1 Li1 O2 98.75(10) . . ?
N1 Li1 O2 122.13(10) . . ?
C32 O2 C29 109.25(13) . . ?
C32 O2 C29A 103.7(3) . . ?
C29 O2 C29A 8.2(4) . . ?
C32 O2 Li1 124.04(9) . . ?
C29 O2 Li1 126.66(13) . . ?
C29A O2 Li1 131.5(3) . . ?
C1 C2 C3 120.94(13) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C33 O3 C36 109.27(9) . . ?
C33 O3 Li1 116.74(9) . . ?
C36 O3 Li1 133.23(9) . . ?
C4 C3 C2 119.90(14) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C5 C4 C3 119.85(13) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C6 C5 C4 119.99(13) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C1 121.19(14) . . ?
C5 C6 H6 119.4 . . ?
C1 C6 H6 119.4 . . ?
C8 C7 C12 117.92(11) . . ?
C8 C7 P1 118.54(9) . . ?
C12 C7 P1 123.54(9) . . ?
C7 C8 C9 121.15(12) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C10 C9 C8 119.77(13) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 120.15(12) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C12 119.87(13) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C7 121.13(13) . . ?
C11 C12 H12 119.4 . . ?
C7 C12 H12 119.4 . . ?
N1 C13 C18 123.11(10) . . ?
N1 C13 C14 119.55(9) . . ?
C18 C13 C14 117.24(9) . . ?
C15 C14 C13 120.37(10) . . ?
C15 C14 C19 119.05(10) . . ?
C13 C14 C19 120.55(9) . . ?
C16 C15 C14 121.59(11) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C17 118.71(10) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
C16 C17 C18 121.71(11) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C17 C18 C13 120.32(11) . . ?
C17 C18 C22 117.77(10) . . ?
C13 C18 C22 121.91(10) . . ?
C14 C19 C21 110.46(9) . . ?
C14 C19 C20 112.71(10) . . ?
C21 C19 C20 110.67(11) . . ?
C14 C19 H19 107.6 . . ?
C21 C19 H19 107.6 . . ?
C20 C19 H19 107.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 C23 111.95(10) . . ?
C18 C22 C24 111.08(10) . . ?
C23 C22 C24 109.92(11) . . ?
C18 C22 H22 107.9 . . ?
C23 C22 H22 107.9 . . ?
C24 C22 H22 107.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O1 C25 C26 104.77(10) . . ?
O1 C25 H25A 110.8 . . ?
C26 C25 H25A 110.8 . . ?
O1 C25 H25B 110.8 . . ?
C26 C25 H25B 110.8 . . ?
H25A C25 H25B 108.9 . . ?
C25 C26 C27 103.62(11) . . ?
C25 C26 H26A 111.0 . . ?
C27 C26 H26A 111.0 . . ?
C25 C26 H26B 111.0 . . ?
C27 C26 H26B 111.0 . . ?
H26A C26 H26B 109.0 . . ?
C28 C27 C26 104.67(11) . . ?
C28 C27 H27A 110.8 . . ?
C26 C27 H27A 110.8 . . ?
C28 C27 H27B 110.8 . . ?
C26 C27 H27B 110.8 . . ?
H27A C27 H27B 108.9 . . ?
O1 C28 C27 106.38(11) . . ?
O1 C28 H28A 110.5 . . ?
C27 C28 H28A 110.5 . . ?
O1 C28 H28B 110.5 . . ?
C27 C28 H28B 110.5 . . ?
H28A C28 H28B 108.6 . . ?
O2 C29 C30 106.6(2) . . ?
O2 C29 H29A 110.4 . . ?
C30 C29 H29A 110.4 . . ?
O2 C29 H29B 110.4 . . ?
C30 C29 H29B 110.4 . . ?
H29A C29 H29B 108.6 . . ?
C31 C30 C29 101.9(2) . . ?
C31 C30 H30A 111.4 . . ?
C29 C30 H30A 111.4 . . ?
C31 C30 H30B 111.4 . . ?
C29 C30 H30B 111.4 . . ?
H30A C30 H30B 109.2 . . ?
C30 C31 C32 102.9(2) . . ?
C30 C31 H31A 111.2 . . ?
C32 C31 H31A 111.2 . . ?
C30 C31 H31B 111.2 . . ?
C32 C31 H31B 111.2 . . ?
H31A C31 H31B 109.1 . . ?
O2 C32 C31 105.14(14) . . ?
O2 C32 C31A 106.4(2) . . ?
C31 C32 C31A 16.4(3) . . ?
O2 C32 H32A 110.7 . . ?
C31 C32 H32A 110.7 . . ?
C31A C32 H32A 95.5 . . ?
O2 C32 H32B 110.7 . . ?
C31 C32 H32B 110.7 . . ?
C31A C32 H32B 123.5 . . ?
H32A C32 H32B 108.8 . . ?
O3 C33 C34 105.37(10) . . ?
O3 C33 H33A 110.7 . . ?
C34 C33 H33A 110.7 . . ?
O3 C33 H33B 110.7 . . ?
C34 C33 H33B 110.7 . . ?
H33A C33 H33B 108.8 . . ?
C35 C34 C33 102.58(11) . . ?
C35 C34 H34A 111.3 . . ?
C33 C34 H34A 111.3 . . ?
C35 C34 H34B 111.3 . . ?
C33 C34 H34B 111.3 . . ?
H34A C34 H34B 109.2 . . ?
C34 C35 C36 103.18(11) . . ?
C34 C35 H35A 111.1 . . ?
C36 C35 H35A 111.1 . . ?
C34 C35 H35B 111.1 . . ?
C36 C35 H35B 111.1 . . ?
H35A C35 H35B 109.1 . . ?
O3 C36 C35 106.56(10) . . ?
O3 C36 H36A 110.4 . . ?
C35 C36 H36A 110.4 . . ?
O3 C36 H36B 110.4 . . ?
C35 C36 H36B 110.4 . . ?
H36A C36 H36B 108.6 . . ?
C31A C30A C29A 105.6(4) . . ?
C31A C30A H30C 110.6 . . ?
C29A C30A H30C 110.6 . . ?
C31A C30A H30D 110.6 . . ?
C29A C30A H30D 110.6 . . ?
H30C C30A H30D 108.8 . . ?
O2 C29A C30A 101.1(3) . . ?
O2 C29A H29C 111.6 . . ?
C30A C29A H29C 111.6 . . ?
O2 C29A H29D 111.6 . . ?
C30A C29A H29D 111.6 . . ?
H29C C29A H29D 109.4 . . ?
C32 C31A C30A 102.4(4) . . ?
C32 C31A H31C 111.3 . . ?
C30A C31A H31C 111.3 . . ?
C32 C31A H31D 111.3 . . ?
C30A C31A H31D 111.3 . . ?
H31C C31A H31D 109.2 . . ?

_diffrn_measured_fraction_theta_max 0.962
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.055
_database_code_depnum_ccdc_archive 'CCDC 948283'
#######################################################################
#
#                 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_compound_3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C96 H130 Li4 N6 O2 P2 Si2'
_chemical_formula_weight         1545.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Si Si 0.0817 0.0704 '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                   14.003(3)
_cell_length_b                   22.742(5)
_cell_length_c                   28.741(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.69(3)
_cell_angle_gamma                90.00
_cell_volume                     9122(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    124193
_cell_measurement_theta_min      1.14
_cell_measurement_theta_max      28.60

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3336
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9939
_exptl_absorpt_correction_T_max  0.9975
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71010
_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            122779
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.14
_diffrn_reflns_theta_max         28.60
_reflns_number_total             23130
_reflns_number_gt                19227
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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)+(0.0965P)²+8.4530P] 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       0.0222(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         23130
_refine_ls_number_parameters     1022
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0652
_refine_ls_wR_factor_ref         0.1827
_refine_ls_wR_factor_gt          0.1720
_refine_ls_goodness_of_fit_ref   1.025
_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 0.46268(3) 0.183481(17) 0.828028(13) 0.02191(8) Uani 1 1 d . . .
Si1 Si 0.27759(3) 0.138473(19) 0.783872(15) 0.02312(9) Uani 1 1 d . . .
O1 O 0.25474(7) 0.13776(5) 0.83753(4) 0.0213(2) Uani 1 1 d . . .
N1 N 0.39955(10) 0.15757(6) 0.77856(5) 0.0269(3) Uani 1 1 d . . .
C1 C 0.54268(11) 0.12603(7) 0.85374(6) 0.0272(3) Uani 1 1 d . . .
Li1 Li 0.33197(18) 0.17152(11) 0.88907(9) 0.0235(5) Uani 1 1 d . . .
P2 P 0.05920(3) 0.283488(15) 0.862404(13) 0.01763(7) Uani 1 1 d . . .
Si2 Si 0.23677(3) 0.289101(17) 0.927189(16) 0.02423(9) Uani 1 1 d . . .
O2 O 0.23498(7) 0.22102(4) 0.91306(4) 0.0188(2) Uani 1 1 d . . .
N2 N 0.14338(8) 0.32601(5) 0.89327(4) 0.0185(2) Uani 1 1 d . . .
C2 C 0.63781(12) 0.13646(8) 0.87043(6) 0.0306(4) Uani 1 1 d . . .
H2 H 0.6672 0.1727 0.8636 0.037 Uiso 1 1 calc R . .
Li2 Li 0.23195(18) 0.15816(11) 0.95627(9) 0.0217(5) Uani 1 1 d . . .
C3 C 0.68959(13) 0.09455(9) 0.89675(8) 0.0413(5) Uani 1 1 d . . .
H3 H 0.7540 0.1023 0.9080 0.050 Uiso 1 1 calc R . .
Li3 Li 0.19834(18) 0.07704(11) 0.87191(9) 0.0236(5) Uani 1 1 d . . .
N4 N 0.35541(9) 0.11349(5) 0.94714(5) 0.0217(3) Uani 1 1 d . . .
C4 C 0.64761(15) 0.04128(10) 0.90673(10) 0.0528(6) Uani 1 1 d . . .
H4 H 0.6835 0.0123 0.9243 0.063 Uiso 1 1 calc R . .
Li4 Li 0.15206(18) 0.18314(11) 0.86560(9) 0.0217(5) Uani 1 1 d . . .
N5 N 0.28460(9) 0.02888(5) 0.91287(5) 0.0235(3) Uani 1 1 d . . .
C5 C 0.55313(14) 0.03048(9) 0.89094(9) 0.0491(6) Uani 1 1 d . . .
H5 H 0.5243 -0.0060 0.8977 0.059 Uiso 1 1 calc R . .
N6 N 0.10997(9) 0.12345(5) 0.96832(4) 0.0210(2) Uani 1 1 d . . .
C6 C 0.50038(13) 0.07273(8) 0.86529(8) 0.0363(4) Uani 1 1 d . . .
H6 H 0.4350 0.0655 0.8555 0.044 Uiso 1 1 calc R . .
N7 N 0.06839(9) 0.11161(5) 0.88808(4) 0.0207(2) Uani 1 1 d . . .
C7 C 0.55003(11) 0.23706(7) 0.81015(6) 0.0255(3) Uani 1 1 d . . .
C8 C 0.62151(13) 0.22487(9) 0.78016(6) 0.0343(4) Uani 1 1 d . . .
H8 H 0.6257 0.1868 0.7669 0.041 Uiso 1 1 calc R . .
C9 C 0.68649(14) 0.26825(10) 0.76962(7) 0.0410(5) Uani 1 1 d . . .
H9 H 0.7348 0.2595 0.7493 0.049 Uiso 1 1 calc R . .
C10 C 0.68124(14) 0.32395(9) 0.78857(7) 0.0411(5) Uani 1 1 d . . .
H10 H 0.7252 0.3535 0.7809 0.049 Uiso 1 1 calc R . .
C11 C 0.61193(14) 0.33651(8) 0.81875(8) 0.0397(4) Uani 1 1 d . . .
H11 H 0.6089 0.3745 0.8323 0.048 Uiso 1 1 calc R . .
C12 C 0.54640(12) 0.29310(7) 0.82932(6) 0.0312(4) Uani 1 1 d . . .
H12 H 0.4987 0.3020 0.8499 0.037 Uiso 1 1 calc R . .
C13 C 0.44109(13) 0.15465(10) 0.73354(6) 0.0401(4) Uani 1 1 d . . .
C14 C 0.48803(14) 0.10417(11) 0.72022(8) 0.0518(6) Uani 1 1 d . . .
C15 C 0.53084(17) 0.10574(16) 0.67642(10) 0.0753(8) Uani 1 1 d . . .
H15 H 0.5640 0.0721 0.6665 0.090 Uiso 1 1 calc R . .
C16 C 0.5248(2) 0.15486(17) 0.64861(10) 0.0795(10) Uani 1 1 d . . .
H16 H 0.5542 0.1550 0.6200 0.095 Uiso 1 1 calc R . .
C17 C 0.4780(2) 0.20221(16) 0.66148(8) 0.0747(9) Uani 1 1 d . . .
H17 H 0.4745 0.2354 0.6413 0.090 Uiso 1 1 calc R . .
C18 C 0.43375(16) 0.20556(12) 0.70317(7) 0.0537(6) Uani 1 1 d . . .
C19 C 0.49877(15) 0.04920(11) 0.74932(10) 0.0612(6) Uani 1 1 d . . .
H19 H 0.4621 0.0550 0.7774 0.073 Uiso 1 1 calc R . .
C20 C 0.60417(17) 0.03727(14) 0.76654(12) 0.0831(9) Uani 1 1 d . . .
H20A H 0.6407 0.0280 0.7398 0.125 Uiso 1 1 calc R . .
H20B H 0.6074 0.0040 0.7883 0.125 Uiso 1 1 calc R . .
H20C H 0.6314 0.0723 0.7825 0.125 Uiso 1 1 calc R . .
C21 C 0.45813(19) -0.00633(12) 0.72323(12) 0.0833(9) Uani 1 1 d . . .
H21A H 0.3918 0.0010 0.7110 0.125 Uiso 1 1 calc R . .
H21B H 0.4598 -0.0397 0.7449 0.125 Uiso 1 1 calc R . .
H21C H 0.4971 -0.0154 0.6973 0.125 Uiso 1 1 calc R . .
C22 C 0.38152(18) 0.26208(11) 0.71215(7) 0.0530(6) Uani 1 1 d . . .
H22 H 0.3532 0.2589 0.7429 0.064 Uiso 1 1 calc R . .
C23 C 0.4481(2) 0.31571(12) 0.71338(9) 0.0653(7) Uani 1 1 d . . .
H23A H 0.4914 0.3147 0.7420 0.098 Uiso 1 1 calc R . .
H23B H 0.4097 0.3518 0.7129 0.098 Uiso 1 1 calc R . .
H23C H 0.4858 0.3149 0.6861 0.098 Uiso 1 1 calc R . .
C24 C 0.2996(2) 0.27357(14) 0.67346(9) 0.0683(8) Uani 1 1 d . . .
H24A H 0.3271 0.2838 0.6442 0.103 Uiso 1 1 calc R . .
H24B H 0.2596 0.3061 0.6829 0.103 Uiso 1 1 calc R . .
H24C H 0.2603 0.2381 0.6688 0.103 Uiso 1 1 calc R . .
C25 C 0.25587(13) 0.06565(10) 0.75513(7) 0.0422(5) Uani 1 1 d . . .
H25A H 0.2914 0.0352 0.7734 0.063 Uiso 1 1 calc R . .
H25B H 0.2775 0.0669 0.7236 0.063 Uiso 1 1 calc R . .
H25C H 0.1872 0.0566 0.7533 0.063 Uiso 1 1 calc R . .
C26 C 0.19236(16) 0.18953(12) 0.75109(9) 0.0594(6) Uani 1 1 d . . .
H26A H 0.1265 0.1787 0.7566 0.089 Uiso 1 1 calc R . .
H26B H 0.2008 0.1868 0.7176 0.089 Uiso 1 1 calc R . .
H26C H 0.2050 0.2299 0.7618 0.089 Uiso 1 1 calc R . .
C27 C -0.04427(10) 0.27474(6) 0.89754(5) 0.0195(3) Uani 1 1 d . . .
C28 C -0.02709(11) 0.24610(6) 0.94026(5) 0.0233(3) Uani 1 1 d . . .
H28 H 0.0369 0.2368 0.9515 0.028 Uiso 1 1 calc R . .
C29 C -0.10162(12) 0.23093(8) 0.96664(6) 0.0309(4) Uani 1 1 d . . .
H29 H -0.0885 0.2122 0.9960 0.037 Uiso 1 1 calc R . .
C30 C -0.19562(12) 0.24297(8) 0.95025(7) 0.0344(4) Uani 1 1 d . . .
H30 H -0.2469 0.2325 0.9683 0.041 Uiso 1 1 calc R . .
C31 C -0.21407(11) 0.27025(8) 0.90746(6) 0.0303(4) Uani 1 1 d . . .
H31 H -0.2783 0.2783 0.8960 0.036 Uiso 1 1 calc R . .
C32 C -0.13910(11) 0.28591(7) 0.88113(6) 0.0247(3) Uani 1 1 d . . .
H32 H -0.1525 0.3044 0.8517 0.030 Uiso 1 1 calc R . .
C33 C 0.00474(10) 0.32799(6) 0.81433(5) 0.0220(3) Uani 1 1 d . . .
C34 C -0.03489(11) 0.38398(6) 0.81909(5) 0.0234(3) Uani 1 1 d . . .
H34 H -0.0317 0.4022 0.8489 0.028 Uiso 1 1 calc R . .
C35 C -0.07886(12) 0.41325(7) 0.78066(6) 0.0276(3) Uani 1 1 d . . .
H35 H -0.1049 0.4514 0.7843 0.033 Uiso 1 1 calc R . .
C36 C -0.08474(13) 0.38692(8) 0.73707(6) 0.0330(4) Uani 1 1 d . . .
H36 H -0.1141 0.4072 0.7108 0.040 Uiso 1 1 calc R . .
C37 C -0.04797(15) 0.33117(8) 0.73177(6) 0.0362(4) Uani 1 1 d . . .
H37 H -0.0530 0.3129 0.7020 0.043 Uiso 1 1 calc R . .
C38 C -0.00342(13) 0.30174(7) 0.77023(6) 0.0296(3) Uani 1 1 d . . .
H38 H 0.0217 0.2634 0.7664 0.036 Uiso 1 1 calc R . .
C39 C 0.14140(10) 0.38973(6) 0.89110(5) 0.0218(3) Uani 1 1 d . . .
C40 C 0.18601(12) 0.41868(7) 0.85504(6) 0.0278(3) Uani 1 1 d . . .
C41 C 0.17873(14) 0.47981(7) 0.85198(7) 0.0376(4) Uani 1 1 d . . .
H41 H 0.2080 0.4996 0.8278 0.045 Uiso 1 1 calc R . .
C42 C 0.13069(16) 0.51211(8) 0.88283(8) 0.0449(5) Uani 1 1 d . . .
H42 H 0.1260 0.5536 0.8797 0.054 Uiso 1 1 calc R . .
C43 C 0.08913(15) 0.48372(7) 0.91863(7) 0.0371(4) Uani 1 1 d . . .
H43 H 0.0568 0.5062 0.9403 0.044 Uiso 1 1 calc R . .
C44 C 0.09367(12) 0.42256(6) 0.92364(6) 0.0265(3) Uani 1 1 d . . .
C45 C 0.24163(12) 0.38726(8) 0.81934(6) 0.0329(4) Uani 1 1 d . . .
H45 H 0.2410 0.3441 0.8261 0.039 Uiso 1 1 calc R . .
C46 C 0.19895(15) 0.39719(11) 0.76920(7) 0.0453(5) Uani 1 1 d . . .
H46A H 0.1317 0.3849 0.7664 0.068 Uiso 1 1 calc R . .
H46B H 0.2348 0.3741 0.7477 0.068 Uiso 1 1 calc R . .
H46C H 0.2031 0.4390 0.7614 0.068 Uiso 1 1 calc R . .
C47 C 0.34633(15) 0.40827(11) 0.82230(10) 0.0549(6) Uani 1 1 d . . .
H47A H 0.3488 0.4488 0.8109 0.082 Uiso 1 1 calc R . .
H47B H 0.3835 0.3828 0.8031 0.082 Uiso 1 1 calc R . .
H47C H 0.3734 0.4066 0.8548 0.082 Uiso 1 1 calc R . .
C48 C 0.04597(13) 0.39495(7) 0.96354(6) 0.0299(4) Uani 1 1 d . . .
H48 H 0.0594 0.3518 0.9634 0.036 Uiso 1 1 calc R . .
C49 C -0.06303(14) 0.40355(8) 0.95833(8) 0.0384(4) Uani 1 1 d . . .
H49A H -0.0778 0.4457 0.9578 0.058 Uiso 1 1 calc R . .
H49B H -0.0914 0.3850 0.9847 0.058 Uiso 1 1 calc R . .
H49C H -0.0895 0.3854 0.9291 0.058 Uiso 1 1 calc R . .
C50 C 0.08634(17) 0.41978(9) 1.01060(7) 0.0423(5) Uani 1 1 d . . .
H50A H 0.1564 0.4165 1.0132 0.063 Uiso 1 1 calc R . .
H50B H 0.0604 0.3975 1.0359 0.063 Uiso 1 1 calc R . .
H50C H 0.0681 0.4612 1.0128 0.063 Uiso 1 1 calc R . .
C51 C 0.35106(14) 0.32652(8) 0.91962(9) 0.0447(5) Uani 1 1 d . . .
H51A H 0.4008 0.3111 0.9424 0.067 Uiso 1 1 calc R . .
H51B H 0.3436 0.3689 0.9245 0.067 Uiso 1 1 calc R . .
H51C H 0.3696 0.3195 0.8879 0.067 Uiso 1 1 calc R . .
C52 C 0.22377(16) 0.29560(9) 0.99282(7) 0.0424(5) Uani 1 1 d . . .
H52A H 0.1601 0.2818 0.9996 0.064 Uiso 1 1 calc R . .
H52B H 0.2317 0.3368 1.0024 0.064 Uiso 1 1 calc R . .
H52C H 0.2729 0.2715 1.0100 0.064 Uiso 1 1 calc R . .
C53 C 0.34699(10) 0.05519(6) 0.94191(5) 0.0223(3) Uani 1 1 d . . .
H53 H 0.3898 0.0311 0.9608 0.027 Uiso 1 1 calc R . .
C54 C 0.43368(10) 0.13067(6) 0.98192(5) 0.0223(3) Uani 1 1 d . . .
H54 H 0.4852 0.1002 0.9820 0.027 Uiso 1 1 calc R . .
C55 C 0.47597(12) 0.18962(7) 0.96889(6) 0.0270(3) Uani 1 1 d . . .
H55A H 0.4247 0.2197 0.9668 0.032 Uiso 1 1 calc R . .
H55B H 0.5012 0.1863 0.9378 0.032 Uiso 1 1 calc R . .
C56 C 0.55667(12) 0.20949(8) 1.00455(6) 0.0307(4) Uani 1 1 d . . .
H56A H 0.6109 0.1816 1.0044 0.037 Uiso 1 1 calc R . .
H56B H 0.5798 0.2487 0.9956 0.037 Uiso 1 1 calc R . .
C57 C 0.52255(13) 0.21252(8) 1.05349(6) 0.0324(4) Uani 1 1 d . . .
H57A H 0.4737 0.2438 1.0547 0.039 Uiso 1 1 calc R . .
H57B H 0.5772 0.2226 1.0761 0.039 Uiso 1 1 calc R . .
C58 C 0.47980(13) 0.15393(8) 1.06697(6) 0.0330(4) Uani 1 1 d . . .
H58A H 0.4540 0.1577 1.0979 0.040 Uiso 1 1 calc R . .
H58B H 0.5308 0.1236 1.0695 0.040 Uiso 1 1 calc R . .
C59 C 0.39979(12) 0.13434(8) 1.03102(6) 0.0282(3) Uani 1 1 d . . .
H59A H 0.3459 0.1625 1.0310 0.034 Uiso 1 1 calc R . .
H59B H 0.3760 0.0953 1.0400 0.034 Uiso 1 1 calc R . .
C60 C 0.28758(10) -0.03536(6) 0.91233(5) 0.0222(3) Uani 1 1 d . . .
H60 H 0.3485 -0.0486 0.9298 0.027 Uiso 1 1 calc R . .
C61 C 0.20350(12) -0.06145(7) 0.93594(6) 0.0265(3) Uani 1 1 d . . .
H61A H 0.1429 -0.0451 0.9212 0.032 Uiso 1 1 calc R . .
H61B H 0.2087 -0.0499 0.9693 0.032 Uiso 1 1 calc R . .
C62 C 0.20051(13) -0.12845(7) 0.93245(6) 0.0316(4) Uani 1 1 d . . .
H62A H 0.2579 -0.1451 0.9501 0.038 Uiso 1 1 calc R . .
H62B H 0.1432 -0.1433 0.9467 0.038 Uiso 1 1 calc R . .
C63 C 0.19740(13) -0.14881(7) 0.88195(6) 0.0313(4) Uani 1 1 d . . .
H63A H 0.1367 -0.1357 0.8651 0.038 Uiso 1 1 calc R . .
H63B H 0.1992 -0.1923 0.8810 0.038 Uiso 1 1 calc R . .
C64 C 0.28187(12) -0.12410(7) 0.85782(6) 0.0300(4) Uani 1 1 d . . .
H64A H 0.2754 -0.1354 0.8244 0.036 Uiso 1 1 calc R . .
H64B H 0.3422 -0.1413 0.8722 0.036 Uiso 1 1 calc R . .
C65 C 0.28679(11) -0.05703(7) 0.86178(6) 0.0263(3) Uani 1 1 d . . .
H65A H 0.2310 -0.0398 0.8433 0.032 Uiso 1 1 calc R . .
H65B H 0.3455 -0.0430 0.8483 0.032 Uiso 1 1 calc R . .
C66 C 0.05117(10) 0.10734(6) 0.93307(5) 0.0206(3) Uani 1 1 d . . .
H66 H -0.0087 0.0913 0.9399 0.025 Uiso 1 1 calc R . .
C67 C 0.08030(10) 0.11053(7) 1.01482(5) 0.0221(3) Uani 1 1 d . . .
H67 H 0.0092 0.1051 1.0127 0.026 Uiso 1 1 calc R . .
C68 C 0.12824(12) 0.05412(7) 1.03421(6) 0.0278(3) Uani 1 1 d . . .
H68A H 0.1048 0.0204 1.0147 0.033 Uiso 1 1 calc R . .
H68B H 0.1983 0.0572 1.0322 0.033 Uiso 1 1 calc R . .
C69 C 0.10809(14) 0.04254(8) 1.08492(6) 0.0354(4) Uani 1 1 d . . .
H69A H 0.0390 0.0343 1.0864 0.042 Uiso 1 1 calc R . .
H69B H 0.1442 0.0073 1.0965 0.042 Uiso 1 1 calc R . .
C70 C 0.13637(15) 0.09461(9) 1.11628(6) 0.0391(4) Uani 1 1 d . . .
H70A H 0.2066 0.1002 1.1176 0.047 Uiso 1 1 calc R . .
H70B H 0.1187 0.0865 1.1483 0.047 Uiso 1 1 calc R . .
C71 C 0.08631(13) 0.15040(9) 1.09797(6) 0.0338(4) Uani 1 1 d . . .
H71A H 0.1087 0.1842 1.1177 0.041 Uiso 1 1 calc R . .
H71B H 0.0163 0.1463 1.0998 0.041 Uiso 1 1 calc R . .
C72 C 0.10692(11) 0.16214(7) 1.04756(6) 0.0262(3) Uani 1 1 d . . .
H72A H 0.1760 0.1708 1.0465 0.031 Uiso 1 1 calc R . .
H72B H 0.0706 0.1974 1.0362 0.031 Uiso 1 1 calc R . .
C73 C -0.01212(10) 0.09253(6) 0.85535(5) 0.0214(3) Uani 1 1 d . . .
H73 H -0.0627 0.0760 0.8742 0.026 Uiso 1 1 calc R . .
C74 C -0.05659(13) 0.14350(7) 0.82663(7) 0.0318(4) Uani 1 1 d . . .
H74A H -0.0066 0.1624 0.8093 0.038 Uiso 1 1 calc R . .
H74B H -0.0808 0.1732 0.8480 0.038 Uiso 1 1 calc R . .
C75 C -0.13888(13) 0.12358(8) 0.79194(7) 0.0340(4) Uani 1 1 d . . .
H75A H -0.1920 0.1085 0.8093 0.041 Uiso 1 1 calc R . .
H75B H -0.1631 0.1576 0.7730 0.041 Uiso 1 1 calc R . .
C76 C -0.10667(13) 0.07602(8) 0.76000(6) 0.0335(4) Uani 1 1 d . . .
H76A H -0.0579 0.0921 0.7404 0.040 Uiso 1 1 calc R . .
H76B H -0.1619 0.0625 0.7391 0.040 Uiso 1 1 calc R . .
C77 C -0.06456(15) 0.02433(8) 0.78844(7) 0.0389(4) Uani 1 1 d . . .
H77A H -0.0407 -0.0055 0.7671 0.047 Uiso 1 1 calc R . .
H77B H -0.1152 0.0059 0.8056 0.047 Uiso 1 1 calc R . .
C78 C 0.01791(13) 0.04429(7) 0.82323(6) 0.0320(4) Uani 1 1 d . . .
H78A H 0.0415 0.0102 0.8422 0.038 Uiso 1 1 calc R . .
H78B H 0.0714 0.0587 0.8058 0.038 Uiso 1 1 calc R . .
C79 C -0.1120(2) 0.19229(11) 0.66823(9) 0.0708(9) Uani 1 1 d D . .
H79 H -0.0967 0.1941 0.7010 0.085 Uiso 1 1 calc R . .
C80 C -0.0427(2) 0.20461(11) 0.63844(10) 0.0689(8) Uani 1 1 d D . .
H80 H 0.0200 0.2152 0.6507 0.083 Uiso 1 1 calc R . .
C81 C -0.06406(19) 0.20164(11) 0.59060(9) 0.0595(6) Uani 1 1 d D . .
H81 H -0.0162 0.2096 0.5699 0.071 Uiso 1 1 calc R . .
C82 C -0.15560(18) 0.18700(11) 0.57347(8) 0.0547(6) Uani 1 1 d D . .
H82 H -0.1712 0.1852 0.5407 0.066 Uiso 1 1 calc R . .
C83 C -0.2251(2) 0.17484(11) 0.60377(9) 0.0591(6) Uani 1 1 d D . .
H83 H -0.2882 0.1647 0.5919 0.071 Uiso 1 1 calc R . .
C84 C -0.2023(2) 0.17754(11) 0.65116(9) 0.0683(8) Uani 1 1 d D . .
H84 H -0.2497 0.1691 0.6720 0.082 Uiso 1 1 calc R . .
C85 C 0.3255(2) 0.59412(15) 1.02196(16) 0.1058(15) Uani 1 1 d D . .
H85 H 0.2860 0.6075 1.0451 0.127 Uiso 1 1 calc R . .
C86 C 0.4142(3) 0.61640(17) 1.01889(17) 0.1188(17) Uani 1 1 d D . .
H86 H 0.4377 0.6463 1.0399 0.143 Uiso 1 1 calc R . .
C87 C 0.4714(3) 0.5955(2) 0.98484(15) 0.160(2) Uani 1 1 d D . .
H87 H 0.5322 0.6130 0.9816 0.192 Uiso 1 1 calc R . .
C88 C 0.4397(3) 0.5487(3) 0.95513(16) 0.170(3) Uani 1 1 d D . .
H88 H 0.4805 0.5326 0.9335 0.204 Uiso 1 1 calc R . .
C89 C 0.3480(2) 0.52648(17) 0.95804(13) 0.0864(11) Uani 1 1 d D . .
H89 H 0.3239 0.4954 0.9384 0.104 Uiso 1 1 calc R . .
C90 C 0.2942(2) 0.55105(17) 0.99016(15) 0.1078(14) Uani 1 1 d D . .
H90 H 0.2301 0.5377 0.9909 0.129 Uiso 1 1 calc R . .
C91 C 0.3021(3) 0.4636(2) 1.1127(2) 0.164(3) Uani 1 1 d D . .
H91 H 0.3626 0.4796 1.1068 0.197 Uiso 1 1 calc R . .
C92 C 0.2888(3) 0.4032(2) 1.11152(16) 0.171(2) Uani 1 1 d D . .
H92 H 0.3391 0.3778 1.1038 0.205 Uiso 1 1 calc R . .
C93 C 0.2017(3) 0.38054(18) 1.12162(13) 0.1430(18) Uani 1 1 d D . .
H93 H 0.1917 0.3392 1.1210 0.172 Uiso 1 1 calc R . .
C94 C 0.1296(3) 0.41734(13) 1.13256(11) 0.0933(12) Uani 1 1 d D . .
H94 H 0.0699 0.4017 1.1401 0.112 Uiso 1 1 calc R . .
C95 C 0.1439(2) 0.47666(13) 1.13261(11) 0.0750(9) Uani 1 1 d D . .
H95 H 0.0932 0.5018 1.1401 0.090 Uiso 1 1 calc R . .
C96 C 0.2277(3) 0.50099(19) 1.12240(16) 0.1083(15) Uani 1 1 d D . .
H96 H 0.2356 0.5425 1.1219 0.130 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.
 Three benzene (C6H6) molecules in the asymmetric unit were refined
 anisotropically 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 1.7160(15) . ?
P1 C7 1.8296(17) . ?
P1 C1 1.8366(17) . ?
P1 Li1 2.651(3) . ?
Si1 O1 1.6005(11) . ?
Si1 N1 1.7807(14) . ?
Si1 C25 1.865(2) . ?
Si1 C26 1.865(2) . ?
O1 Li3 1.907(3) . ?
O1 Li1 1.921(3) . ?
O1 Li4 1.993(3) . ?
N1 C13 1.463(2) . ?
C1 C2 1.399(2) . ?
C1 C6 1.401(2) . ?
Li1 O2 1.934(3) . ?
Li1 N4 2.132(3) . ?
P2 N2 1.7148(13) . ?
P2 C33 1.8284(15) . ?
P2 C27 1.8433(16) . ?
P2 Li4 2.624(3) . ?
Si2 O2 1.6004(11) . ?
Si2 N2 1.7767(13) . ?
Si2 C51 1.841(2) . ?
Si2 C52 1.916(2) . ?
O2 Li2 1.896(3) . ?
O2 Li4 1.921(3) . ?
N2 C39 1.4507(17) . ?
C2 C3 1.384(3) . ?
C2 H2 0.9500 . ?
Li2 N6 1.938(3) . ?
Li2 N4 2.041(3) . ?
C3 C4 1.387(3) . ?
C3 H3 0.9500 . ?
Li3 N5 1.952(3) . ?
Li3 N7 2.070(3) . ?
N4 C53 1.3384(19) . ?
N4 C54 1.4745(19) . ?
C4 C5 1.385(3) . ?
C4 H4 0.9500 . ?
Li4 N7 2.135(3) . ?
N5 C53 1.303(2) . ?
N5 C60 1.4618(18) . ?
C5 C6 1.387(3) . ?
C5 H5 0.9500 . ?
N6 C66 1.3048(19) . ?
N6 C67 1.4612(19) . ?
C6 H6 0.9500 . ?
N7 C66 1.338(2) . ?
N7 C73 1.4734(19) . ?
C7 C12 1.391(2) . ?
C7 C8 1.401(2) . ?
C8 C9 1.392(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.383(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.398(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.392(3) . ?
C13 C18 1.448(3) . ?
C14 C15 1.438(4) . ?
C14 C19 1.505(4) . ?
C15 C16 1.372(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.328(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.395(3) . ?
C17 H17 0.9500 . ?
C18 C22 1.512(4) . ?
C19 C20 1.542(3) . ?
C19 C21 1.553(3) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.534(3) . ?
C22 C24 1.554(3) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.394(2) . ?
C27 C32 1.396(2) . ?
C28 C29 1.383(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.389(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.383(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.390(2) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.397(2) . ?
C33 C34 1.400(2) . ?
C34 C35 1.390(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.385(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.382(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.395(2) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C44 1.407(2) . ?
C39 C40 1.415(2) . ?
C40 C41 1.396(2) . ?
C40 C45 1.517(3) . ?
C41 C42 1.370(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.383(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.399(2) . ?
C43 H43 0.9500 . ?
C44 C48 1.510(2) . ?
C45 C46 1.531(3) . ?
C45 C47 1.538(3) . ?
C45 H45 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C50 1.531(3) . ?
C48 C49 1.534(3) . ?
C48 H48 1.0000 . ?
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 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53 0.9500 . ?
C54 C55 1.525(2) . ?
C54 C59 1.527(2) . ?
C54 H54 1.0000 . ?
C55 C56 1.531(2) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.524(3) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.524(3) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.527(2) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.526(2) . ?
C60 C65 1.533(2) . ?
C60 H60 1.0000 . ?
C61 C62 1.527(2) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.521(2) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.526(3) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.531(2) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66 0.9500 . ?
C67 C72 1.531(2) . ?
C67 C68 1.532(2) . ?
C67 H67 1.0000 . ?
C68 C69 1.530(2) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.521(3) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.522(3) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.524(2) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C78 1.515(2) . ?
C73 C74 1.526(2) . ?
C73 H73 1.0000 . ?
C74 C75 1.530(2) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.511(2) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C77 1.523(3) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.533(3) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C84 1.360(4) . ?
C79 C80 1.374(4) . ?
C79 H79 0.9500 . ?
C80 C81 1.385(4) . ?
C80 H80 0.9500 . ?
C81 C82 1.376(3) . ?
C81 H81 0.9500 . ?
C82 C83 1.385(3) . ?
C82 H82 0.9500 . ?
C83 C84 1.375(3) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C85 C86 1.351(4) . ?
C85 C90 1.386(4) . ?
C85 H85 0.9500 . ?
C86 C87 1.397(5) . ?
C86 H86 0.9500 . ?
C87 C88 1.414(5) . ?
C87 H87 0.9500 . ?
C88 C89 1.389(5) . ?
C88 H88 0.9500 . ?
C89 C90 1.359(4) . ?
C89 H89 0.9500 . ?
C90 H90 0.9500 . ?
C91 C92 1.387(5) . ?
C91 C96 1.390(5) . ?
C91 H91 0.9500 . ?
C92 C93 1.377(5) . ?
C92 H92 0.9500 . ?
C93 C94 1.368(4) . ?
C93 H93 0.9500 . ?
C94 C95 1.364(4) . ?
C94 H94 0.9500 . ?
C95 C96 1.351(4) . ?
C95 H95 0.9500 . ?
C96 H96 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 C7 107.88(7) . . ?
N1 P1 C1 110.19(8) . . ?
C7 P1 C1 100.78(7) . . ?
N1 P1 Li1 100.15(8) . . ?
C7 P1 Li1 140.16(8) . . ?
C1 P1 Li1 95.28(8) . . ?
O1 Si1 N1 110.71(7) . . ?
O1 Si1 C25 112.31(8) . . ?
N1 Si1 C25 107.55(8) . . ?
O1 Si1 C26 108.85(9) . . ?
N1 Si1 C26 112.55(9) . . ?
C25 Si1 C26 104.76(12) . . ?
Si1 O1 Li3 129.10(10) . . ?
Si1 O1 Li1 126.49(10) . . ?
Li3 O1 Li1 96.93(12) . . ?
Si1 O1 Li4 126.33(10) . . ?
Li3 O1 Li4 79.76(12) . . ?
Li1 O1 Li4 81.96(11) . . ?
C13 N1 P1 122.22(11) . . ?
C13 N1 Si1 121.21(11) . . ?
P1 N1 Si1 116.46(8) . . ?
C2 C1 C6 118.35(16) . . ?
C2 C1 P1 123.36(13) . . ?
C6 C1 P1 117.07(12) . . ?
O1 Li1 O2 98.04(12) . . ?
O1 Li1 N4 113.41(13) . . ?
O2 Li1 N4 98.57(13) . . ?
O1 Li1 P1 84.62(10) . . ?
O2 Li1 P1 135.98(13) . . ?
N4 Li1 P1 120.74(11) . . ?
N2 P2 C33 107.79(7) . . ?
N2 P2 C27 108.39(6) . . ?
C33 P2 C27 100.12(7) . . ?
N2 P2 Li4 98.89(7) . . ?
C33 P2 Li4 133.05(8) . . ?
C27 P2 Li4 107.24(7) . . ?
O2 Si2 N2 108.80(6) . . ?
O2 Si2 C51 114.39(8) . . ?
N2 Si2 C51 108.95(8) . . ?
O2 Si2 C52 108.89(7) . . ?
N2 Si2 C52 112.28(8) . . ?
C51 Si2 C52 103.54(11) . . ?
Si2 O2 Li2 124.33(10) . . ?
Si2 O2 Li4 127.58(9) . . ?
Li2 O2 Li4 94.72(12) . . ?
Si2 O2 Li1 131.05(10) . . ?
Li2 O2 Li1 81.29(12) . . ?
Li4 O2 Li1 83.53(12) . . ?
C39 N2 P2 122.09(9) . . ?
C39 N2 Si2 120.40(9) . . ?
P2 N2 Si2 117.49(7) . . ?
C3 C2 C1 120.82(17) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
O2 Li2 N6 119.42(14) . . ?
O2 Li2 N4 103.10(13) . . ?
N6 Li2 N4 126.05(14) . . ?
C2 C3 C4 120.16(18) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
O1 Li3 N5 117.18(14) . . ?
O1 Li3 N7 104.49(13) . . ?
N5 Li3 N7 126.14(15) . . ?
C53 N4 C54 113.10(12) . . ?
C53 N4 Li2 116.08(12) . . ?
C54 N4 Li2 111.82(12) . . ?
C53 N4 Li1 121.25(13) . . ?
C54 N4 Li1 115.16(12) . . ?
Li2 N4 Li1 73.42(11) . . ?
C5 C4 C3 119.79(19) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
O2 Li4 O1 96.05(12) . . ?
O2 Li4 N7 116.20(13) . . ?
O1 Li4 N7 99.19(11) . . ?
O2 Li4 P2 84.49(9) . . ?
O1 Li4 P2 143.88(13) . . ?
N7 Li4 P2 112.99(11) . . ?
C53 N5 C60 116.58(12) . . ?
C53 N5 Li3 118.55(13) . . ?
C60 N5 Li3 124.82(12) . . ?
C4 C5 C6 120.29(19) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C66 N6 C67 116.43(12) . . ?
C66 N6 Li2 119.01(13) . . ?
C67 N6 Li2 124.46(12) . . ?
C5 C6 C1 120.55(17) . . ?
C5 C6 H6 119.7 . . ?
C1 C6 H6 119.7 . . ?
C66 N7 C73 113.99(12) . . ?
C66 N7 Li3 114.86(12) . . ?
C73 N7 Li3 112.69(12) . . ?
C66 N7 Li4 119.62(12) . . ?
C73 N7 Li4 116.19(11) . . ?
Li3 N7 Li4 72.98(11) . . ?
C12 C7 C8 118.42(16) . . ?
C12 C7 P1 116.87(13) . . ?
C8 C7 P1 124.66(13) . . ?
C9 C8 C7 120.41(18) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C10 C9 C8 120.44(19) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 119.91(17) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 119.79(18) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C7 C12 C11 121.01(18) . . ?
C7 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C14 C13 C18 120.35(19) . . ?
C14 C13 N1 120.8(2) . . ?
C18 C13 N1 118.88(18) . . ?
C13 C14 C15 117.4(3) . . ?
C13 C14 C19 124.1(2) . . ?
C15 C14 C19 118.5(2) . . ?
C16 C15 C14 121.3(3) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C17 C16 C15 120.4(3) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 123.2(3) . . ?
C16 C17 H17 118.4 . . ?
C18 C17 H17 118.4 . . ?
C17 C18 C13 117.3(3) . . ?
C17 C18 C22 116.6(2) . . ?
C13 C18 C22 126.04(18) . . ?
C14 C19 C20 112.0(2) . . ?
C14 C19 C21 113.0(2) . . ?
C20 C19 C21 108.38(19) . . ?
C14 C19 H19 107.7 . . ?
C20 C19 H19 107.7 . . ?
C21 C19 H19 107.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 C23 112.2(2) . . ?
C18 C22 C24 111.1(2) . . ?
C23 C22 C24 107.15(19) . . ?
C18 C22 H22 108.8 . . ?
C23 C22 H22 108.8 . . ?
C24 C22 H22 108.8 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si1 C26 H26A 109.5 . . ?
Si1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C32 118.29(14) . . ?
C28 C27 P2 116.51(11) . . ?
C32 C27 P2 124.33(12) . . ?
C29 C28 C27 121.06(14) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C28 C29 C30 120.12(16) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C31 C30 C29 119.55(16) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C30 C31 C32 120.32(15) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C31 C32 C27 120.62(15) . . ?
C31 C32 H32 119.7 . . ?
C27 C32 H32 119.7 . . ?
C38 C33 C34 118.27(14) . . ?
C38 C33 P2 116.56(11) . . ?
C34 C33 P2 125.01(12) . . ?
C35 C34 C33 120.75(15) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C36 C35 C34 120.11(15) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C37 C36 C35 120.09(15) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C38 119.98(16) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 C33 120.78(16) . . ?
C37 C38 H38 119.6 . . ?
C33 C38 H38 119.6 . . ?
C44 C39 C40 120.12(14) . . ?
C44 C39 N2 120.65(13) . . ?
C40 C39 N2 119.21(14) . . ?
C41 C40 C39 118.35(16) . . ?
C41 C40 C45 117.73(16) . . ?
C39 C40 C45 123.92(14) . . ?
C42 C41 C40 122.05(18) . . ?
C42 C41 H41 119.0 . . ?
C40 C41 H41 119.0 . . ?
C41 C42 C43 119.34(16) . . ?
C41 C42 H42 120.3 . . ?
C43 C42 H42 120.3 . . ?
C42 C43 C44 121.49(18) . . ?
C42 C43 H43 119.3 . . ?
C44 C43 H43 119.3 . . ?
C43 C44 C39 118.61(16) . . ?
C43 C44 C48 118.18(16) . . ?
C39 C44 C48 123.20(13) . . ?
C40 C45 C46 112.63(15) . . ?
C40 C45 C47 110.86(17) . . ?
C46 C45 C47 107.66(17) . . ?
C40 C45 H45 108.5 . . ?
C46 C45 H45 108.5 . . ?
C47 C45 H45 108.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C48 C50 111.29(15) . . ?
C44 C48 C49 111.79(15) . . ?
C50 C48 C49 109.38(16) . . ?
C44 C48 H48 108.1 . . ?
C50 C48 H48 108.1 . . ?
C49 C48 H48 108.1 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si2 C51 H51A 109.5 . . ?
Si2 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
Si2 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si2 C52 H52A 109.5 . . ?
Si2 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si2 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N5 C53 N4 125.10(13) . . ?
N5 C53 H53 117.5 . . ?
N4 C53 H53 117.5 . . ?
N4 C54 C55 110.40(12) . . ?
N4 C54 C59 111.78(12) . . ?
C55 C54 C59 109.58(13) . . ?
N4 C54 H54 108.3 . . ?
C55 C54 H54 108.3 . . ?
C59 C54 H54 108.3 . . ?
C54 C55 C56 112.06(14) . . ?
C54 C55 H55A 109.2 . . ?
C56 C55 H55A 109.2 . . ?
C54 C55 H55B 109.2 . . ?
C56 C55 H55B 109.2 . . ?
H55A C55 H55B 107.9 . . ?
C57 C56 C55 111.19(14) . . ?
C57 C56 H56A 109.4 . . ?
C55 C56 H56A 109.4 . . ?
C57 C56 H56B 109.4 . . ?
C55 C56 H56B 109.4 . . ?
H56A C56 H56B 108.0 . . ?
C56 C57 C58 110.77(14) . . ?
C56 C57 H57A 109.5 . . ?
C58 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C58 C57 H57B 109.5 . . ?
H57A C57 H57B 108.1 . . ?
C57 C58 C59 111.39(14) . . ?
C57 C58 H58A 109.4 . . ?
C59 C58 H58A 109.4 . . ?
C57 C58 H58B 109.4 . . ?
C59 C58 H58B 109.4 . . ?
H58A C58 H58B 108.0 . . ?
C58 C59 C54 112.01(14) . . ?
C58 C59 H59A 109.2 . . ?
C54 C59 H59A 109.2 . . ?
C58 C59 H59B 109.2 . . ?
C54 C59 H59B 109.2 . . ?
H59A C59 H59B 107.9 . . ?
N5 C60 C61 111.10(12) . . ?
N5 C60 C65 109.47(12) . . ?
C61 C60 C65 110.50(12) . . ?
N5 C60 H60 108.6 . . ?
C61 C60 H60 108.6 . . ?
C65 C60 H60 108.6 . . ?
C60 C61 C62 112.12(14) . . ?
C60 C61 H61A 109.2 . . ?
C62 C61 H61A 109.2 . . ?
C60 C61 H61B 109.2 . . ?
C62 C61 H61B 109.2 . . ?
H61A C61 H61B 107.9 . . ?
C63 C62 C61 111.41(14) . . ?
C63 C62 H62A 109.3 . . ?
C61 C62 H62A 109.3 . . ?
C63 C62 H62B 109.3 . . ?
C61 C62 H62B 109.3 . . ?
H62A C62 H62B 108.0 . . ?
C62 C63 C64 111.03(14) . . ?
C62 C63 H63A 109.4 . . ?
C64 C63 H63A 109.4 . . ?
C62 C63 H63B 109.4 . . ?
C64 C63 H63B 109.4 . . ?
H63A C63 H63B 108.0 . . ?
C63 C64 C65 111.40(14) . . ?
C63 C64 H64A 109.3 . . ?
C65 C64 H64A 109.3 . . ?
C63 C64 H64B 109.3 . . ?
C65 C64 H64B 109.3 . . ?
H64A C64 H64B 108.0 . . ?
C64 C65 C60 112.79(13) . . ?
C64 C65 H65A 109.0 . . ?
C60 C65 H65A 109.0 . . ?
C64 C65 H65B 109.0 . . ?
C60 C65 H65B 109.0 . . ?
H65A C65 H65B 107.8 . . ?
N6 C66 N7 125.30(14) . . ?
N6 C66 H66 117.4 . . ?
N7 C66 H66 117.4 . . ?
N6 C67 C72 109.56(12) . . ?
N6 C67 C68 110.63(12) . . ?
C72 C67 C68 109.93(13) . . ?
N6 C67 H67 108.9 . . ?
C72 C67 H67 108.9 . . ?
C68 C67 H67 108.9 . . ?
C69 C68 C67 112.42(14) . . ?
C69 C68 H68A 109.1 . . ?
C67 C68 H68A 109.1 . . ?
C69 C68 H68B 109.1 . . ?
C67 C68 H68B 109.1 . . ?
H68A C68 H68B 107.9 . . ?
C70 C69 C68 111.80(15) . . ?
C70 C69 H69A 109.3 . . ?
C68 C69 H69A 109.3 . . ?
C70 C69 H69B 109.3 . . ?
C68 C69 H69B 109.3 . . ?
H69A C69 H69B 107.9 . . ?
C69 C70 C71 110.72(15) . . ?
C69 C70 H70A 109.5 . . ?
C71 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C71 C70 H70B 109.5 . . ?
H70A C70 H70B 108.1 . . ?
C70 C71 C72 110.92(15) . . ?
C70 C71 H71A 109.5 . . ?
C72 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C72 C71 H71B 109.5 . . ?
H71A C71 H71B 108.0 . . ?
C71 C72 C67 113.23(14) . . ?
C71 C72 H72A 108.9 . . ?
C67 C72 H72A 108.9 . . ?
C71 C72 H72B 108.9 . . ?
C67 C72 H72B 108.9 . . ?
H72A C72 H72B 107.7 . . ?
N7 C73 C78 111.48(12) . . ?
N7 C73 C74 112.25(12) . . ?
C78 C73 C74 109.99(14) . . ?
N7 C73 H73 107.6 . . ?
C78 C73 H73 107.6 . . ?
C74 C73 H73 107.6 . . ?
C73 C74 C75 112.33(14) . . ?
C73 C74 H74A 109.1 . . ?
C75 C74 H74A 109.1 . . ?
C73 C74 H74B 109.1 . . ?
C75 C74 H74B 109.1 . . ?
H74A C74 H74B 107.9 . . ?
C76 C75 C74 111.20(15) . . ?
C76 C75 H75A 109.4 . . ?
C74 C75 H75A 109.4 . . ?
C76 C75 H75B 109.4 . . ?
C74 C75 H75B 109.4 . . ?
H75A C75 H75B 108.0 . . ?
C75 C76 C77 110.38(15) . . ?
C75 C76 H76A 109.6 . . ?
C77 C76 H76A 109.6 . . ?
C75 C76 H76B 109.6 . . ?
C77 C76 H76B 109.6 . . ?
H76A C76 H76B 108.1 . . ?
C76 C77 C78 111.07(15) . . ?
C76 C77 H77A 109.4 . . ?
C78 C77 H77A 109.4 . . ?
C76 C77 H77B 109.4 . . ?
C78 C77 H77B 109.4 . . ?
H77A C77 H77B 108.0 . . ?
C73 C78 C77 112.33(14) . . ?
C73 C78 H78A 109.1 . . ?
C77 C78 H78A 109.1 . . ?
C73 C78 H78B 109.1 . . ?
C77 C78 H78B 109.1 . . ?
H78A C78 H78B 107.9 . . ?
C84 C79 C80 120.6(3) . . ?
C84 C79 H79 119.7 . . ?
C80 C79 H79 119.7 . . ?
C79 C80 C81 120.1(3) . . ?
C79 C80 H80 119.9 . . ?
C81 C80 H80 119.9 . . ?
C82 C81 C80 119.1(2) . . ?
C82 C81 H81 120.4 . . ?
C80 C81 H81 120.4 . . ?
C81 C82 C83 120.3(2) . . ?
C81 C82 H82 119.8 . . ?
C83 C82 H82 119.8 . . ?
C84 C83 C82 119.7(3) . . ?
C84 C83 H83 120.1 . . ?
C82 C83 H83 120.1 . . ?
C79 C84 C83 120.1(3) . . ?
C79 C84 H84 119.9 . . ?
C83 C84 H84 119.9 . . ?
C86 C85 C90 117.7(4) . . ?
C86 C85 H85 121.1 . . ?
C90 C85 H85 121.1 . . ?
C85 C86 C87 120.1(4) . . ?
C85 C86 H86 120.0 . . ?
C87 C86 H86 120.0 . . ?
C86 C87 C88 120.6(4) . . ?
C86 C87 H87 119.7 . . ?
C88 C87 H87 119.7 . . ?
C89 C88 C87 118.9(4) . . ?
C89 C88 H88 120.5 . . ?
C87 C88 H88 120.5 . . ?
C90 C89 C88 117.3(4) . . ?
C90 C89 H89 121.4 . . ?
C88 C89 H89 121.4 . . ?
C89 C90 C85 125.1(3) . . ?
C89 C90 H90 117.4 . . ?
C85 C90 H90 117.4 . . ?
C92 C91 C96 120.7(5) . . ?
C92 C91 H91 119.7 . . ?
C96 C91 H91 119.7 . . ?
C93 C92 C91 119.0(4) . . ?
C93 C92 H92 120.5 . . ?
C91 C92 H92 120.5 . . ?
C94 C93 C92 120.2(4) . . ?
C94 C93 H93 119.9 . . ?
C92 C93 H93 119.9 . . ?
C95 C94 C93 119.6(4) . . ?
C95 C94 H94 120.2 . . ?
C93 C94 H94 120.2 . . ?
C96 C95 C94 122.3(4) . . ?
C96 C95 H95 118.8 . . ?
C94 C95 H95 118.8 . . ?
C95 C96 C91 118.1(4) . . ?
C95 C96 H96 120.9 . . ?
C91 C96 H96 120.9 . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.000
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.073
_database_code_depnum_ccdc_archive 'CCDC 948284'
#######################################################################
#
#                 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_compound_5

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H74 Li2 N6 P2'
_chemical_formula_weight         1099.19

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/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                   14.562(3)
_cell_length_b                   14.076(3)
_cell_length_c                   14.694(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.81(3)
_cell_angle_gamma                90.00
_cell_volume                     3010.4(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    28019
_cell_measurement_theta_min      2.00
_cell_measurement_theta_max      28.60

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1168
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9916
_exptl_absorpt_correction_T_max  0.9952
_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       'φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27531
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         28.60
_reflns_number_total             7161
_reflns_number_gt                5521
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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)+(0.0613P)²+1.4731P] 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       0.0350(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7161
_refine_ls_number_parameters     375
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.1275
_refine_ls_wR_factor_gt          0.1172
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.45135(3) 0.15156(3) 0.17134(3) 0.01599(11) Uani 1 1 d . . .
N1 N 0.40162(9) 0.15289(9) 0.07538(9) 0.0181(3) Uani 1 1 d . . .
C1 C 0.38004(11) 0.10737(12) 0.26052(11) 0.0189(3) Uani 1 1 d . . .
Li1 Li 0.4614(2) 0.0737(2) -0.0135(2) 0.0235(6) Uani 1 1 d . . .
N2 N 0.53899(9) 0.07392(9) 0.16549(9) 0.0178(3) Uani 1 1 d . . .
C2 C 0.35515(12) 0.01149(12) 0.26102(12) 0.0221(3) Uani 1 1 d . . .
H2 H 0.3777 -0.0300 0.2159 0.027 Uiso 1 1 calc R . .
N3 N 0.56859(9) 0.05263(10) 0.07488(9) 0.0180(3) Uani 1 1 d . . .
C3 C 0.29795(13) -0.02367(13) 0.32665(13) 0.0261(4) Uani 1 1 d . . .
H3 H 0.2822 -0.0891 0.3269 0.031 Uiso 1 1 calc R . .
C4 C 0.26368(13) 0.03686(14) 0.39210(13) 0.0277(4) Uani 1 1 d . . .
H4 H 0.2238 0.0130 0.4367 0.033 Uiso 1 1 calc R . .
C5 C 0.28768(13) 0.13167(13) 0.39214(12) 0.0256(4) Uani 1 1 d . . .
H5 H 0.2641 0.1730 0.4368 0.031 Uiso 1 1 calc R . .
C6 C 0.34602(12) 0.16715(12) 0.32742(12) 0.0227(3) Uani 1 1 d . . .
H6 H 0.3629 0.2323 0.3286 0.027 Uiso 1 1 calc R . .
C7 C 0.48927(11) 0.26770(11) 0.20930(11) 0.0194(3) Uani 1 1 d . . .
C8 C 0.57878(13) 0.28557(13) 0.24018(13) 0.0267(4) Uani 1 1 d . . .
H8 H 0.6226 0.2356 0.2424 0.032 Uiso 1 1 calc R . .
C9 C 0.60426(14) 0.37673(14) 0.26780(15) 0.0331(4) Uani 1 1 d . . .
H9 H 0.6659 0.3890 0.2875 0.040 Uiso 1 1 calc R . .
C10 C 0.54059(14) 0.44928(14) 0.26680(14) 0.0314(4) Uani 1 1 d . . .
H10 H 0.5581 0.5108 0.2876 0.038 Uiso 1 1 calc R . .
C11 C 0.45130(13) 0.43289(12) 0.23569(13) 0.0266(4) Uani 1 1 d . . .
H11 H 0.4077 0.4831 0.2343 0.032 Uiso 1 1 calc R . .
C12 C 0.42583(12) 0.34251(12) 0.20655(12) 0.0218(3) Uani 1 1 d . . .
H12 H 0.3648 0.3313 0.1845 0.026 Uiso 1 1 calc R . .
C13 C 0.35891(11) 0.22861(11) 0.02599(11) 0.0186(3) Uani 1 1 d . . .
C14 C 0.26199(12) 0.23450(12) 0.02167(12) 0.0212(3) Uani 1 1 d . . .
C15 C 0.22086(13) 0.30569(13) -0.03194(13) 0.0275(4) Uani 1 1 d . . .
H15 H 0.1558 0.3107 -0.0348 0.033 Uiso 1 1 calc R . .
C16 C 0.27250(14) 0.36901(14) -0.08092(13) 0.0294(4) Uani 1 1 d . . .
H16 H 0.2431 0.4170 -0.1167 0.035 Uiso 1 1 calc R . .
C17 C 0.36708(13) 0.36199(13) -0.07742(13) 0.0268(4) Uani 1 1 d . . .
H17 H 0.4024 0.4052 -0.1116 0.032 Uiso 1 1 calc R . .
C18 C 0.41198(12) 0.29256(12) -0.02470(12) 0.0218(3) Uani 1 1 d . . .
C19 C 0.20278(12) 0.16535(12) 0.07316(13) 0.0237(4) Uani 1 1 d . . .
H19 H 0.2441 0.1144 0.0984 0.028 Uiso 1 1 calc R . .
C20 C 0.13056(14) 0.11742(15) 0.01108(16) 0.0355(5) Uani 1 1 d . . .
H20A H 0.0907 0.1659 -0.0173 0.053 Uiso 1 1 calc R . .
H20B H 0.0935 0.0741 0.0471 0.053 Uiso 1 1 calc R . .
H20C H 0.1611 0.0815 -0.0364 0.053 Uiso 1 1 calc R . .
C21 C 0.15640(15) 0.21245(15) 0.15364(15) 0.0353(4) Uani 1 1 d . . .
H21A H 0.2033 0.2408 0.1945 0.053 Uiso 1 1 calc R . .
H21B H 0.1219 0.1646 0.1869 0.053 Uiso 1 1 calc R . .
H21C H 0.1143 0.2620 0.1311 0.053 Uiso 1 1 calc R . .
C22 C 0.51611(12) 0.28694(12) -0.02668(12) 0.0224(3) Uani 1 1 d . . .
H22 H 0.5367 0.2347 0.0153 0.027 Uiso 1 1 calc R . .
C23 C 0.54712(14) 0.26202(14) -0.12247(13) 0.0308(4) Uani 1 1 d . . .
H23A H 0.5183 0.2023 -0.1423 0.046 Uiso 1 1 calc R . .
H23B H 0.6141 0.2550 -0.1216 0.046 Uiso 1 1 calc R . .
H23C H 0.5288 0.3129 -0.1648 0.046 Uiso 1 1 calc R . .
C24 C 0.56195(13) 0.37904(13) 0.00667(14) 0.0285(4) Uani 1 1 d . . .
H24A H 0.5503 0.4295 -0.0382 0.043 Uiso 1 1 calc R . .
H24B H 0.6283 0.3689 0.0146 0.043 Uiso 1 1 calc R . .
H24C H 0.5365 0.3976 0.0650 0.043 Uiso 1 1 calc R . .
C25 C 0.57066(11) 0.01316(11) 0.23754(11) 0.0195(3) Uani 1 1 d . . .
C26 C 0.61502(12) -0.07181(12) 0.21671(12) 0.0238(4) Uani 1 1 d . . .
H26 H 0.6272 -0.0868 0.1552 0.029 Uiso 1 1 calc R . .
C27 C 0.64137(14) -0.13446(13) 0.28579(13) 0.0296(4) Uani 1 1 d . . .
H27 H 0.6703 -0.1927 0.2708 0.036 Uiso 1 1 calc R . .
C28 C 0.62623(14) -0.11348(14) 0.37594(14) 0.0321(4) Uani 1 1 d . . .
H28 H 0.6425 -0.1577 0.4226 0.039 Uiso 1 1 calc R . .
C29 C 0.58694(13) -0.02675(14) 0.39731(13) 0.0281(4) Uani 1 1 d . . .
H29 H 0.5776 -0.0109 0.4592 0.034 Uiso 1 1 calc R . .
C30 C 0.56117(12) 0.03700(13) 0.32918(12) 0.0227(4) Uani 1 1 d . . .
H30 H 0.5369 0.0973 0.3449 0.027 Uiso 1 1 calc R . .
C31 C 0.65817(11) 0.08230(11) 0.06055(12) 0.0195(3) Uani 1 1 d . . .
C32 C 0.68642(13) 0.07848(13) -0.03022(13) 0.0259(4) Uani 1 1 d . . .
H32 H 0.6438 0.0577 -0.0763 0.031 Uiso 1 1 calc R . .
C33 C 0.77377(14) 0.10392(13) -0.05441(15) 0.0305(4) Uani 1 1 d . . .
H33 H 0.7905 0.1001 -0.1163 0.037 Uiso 1 1 calc R . .
C34 C 0.83747(13) 0.13512(13) 0.01134(16) 0.0329(4) Uani 1 1 d . . .
H34 H 0.8974 0.1539 -0.0050 0.040 Uiso 1 1 calc R . .
C35 C 0.81175(12) 0.13830(12) 0.10117(14) 0.0285(4) Uani 1 1 d . . .
H35 H 0.8551 0.1587 0.1467 0.034 Uiso 1 1 calc R . .
C36 C 0.72402(12) 0.11244(12) 0.12643(12) 0.0225(3) Uani 1 1 d . . .
H36 H 0.7084 0.1151 0.1887 0.027 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 1.5648(14) . ?
P1 N2 1.6845(14) . ?
P1 C1 1.8078(18) . ?
P1 C7 1.8080(17) . ?
N1 C13 1.422(2) . ?
N1 Li1 1.943(3) . ?
C1 C6 1.397(2) . ?
C1 C2 1.398(2) . ?
Li1 N3 2.020(3) . ?
Li1 N3 2.035(3) 3_655 ?
N2 C25 1.426(2) . ?
N2 N3 1.4439(19) . ?
C2 C3 1.385(3) . ?
C2 H2 0.9500 . ?
N3 C31 1.392(2) . ?
N3 Li1 2.035(3) 3_655 ?
C3 C4 1.389(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.390(2) . ?
C7 C12 1.401(2) . ?
C8 C9 1.393(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.379(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.384(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.413(2) . ?
C13 C18 1.414(2) . ?
C14 C15 1.398(2) . ?
C14 C19 1.518(2) . ?
C15 C16 1.383(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.380(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.397(2) . ?
C17 H17 0.9500 . ?
C18 C22 1.519(2) . ?
C19 C20 1.527(3) . ?
C19 C21 1.531(3) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.532(2) . ?
C22 C23 1.532(3) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.398(2) . ?
C25 C30 1.399(2) . ?
C26 C27 1.389(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.382(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.388(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.387(2) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.406(2) . ?
C31 C32 1.409(3) . ?
C32 C33 1.379(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.389(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.390(2) . ?
C35 H35 0.9500 . ?
C36 H36 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 N2 106.95(7) . . ?
N1 P1 C1 113.40(8) . . ?
N2 P1 C1 105.50(7) . . ?
N1 P1 C7 113.29(8) . . ?
N2 P1 C7 112.20(7) . . ?
C1 P1 C7 105.32(8) . . ?
C13 N1 P1 130.65(11) . . ?
C13 N1 Li1 106.57(14) . . ?
P1 N1 Li1 113.21(12) . . ?
C6 C1 C2 118.71(16) . . ?
C6 C1 P1 121.84(13) . . ?
C2 C1 P1 119.41(13) . . ?
N1 Li1 N3 90.35(13) . . ?
N1 Li1 N3 134.78(18) . 3_655 ?
N3 Li1 N3 107.89(14) . 3_655 ?
C25 N2 N3 117.46(13) . . ?
C25 N2 P1 125.38(12) . . ?
N3 N2 P1 115.49(10) . . ?
C3 C2 C1 120.68(17) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C31 N3 N2 112.68(13) . . ?
C31 N3 Li1 124.57(14) . . ?
N2 N3 Li1 108.36(13) . . ?
C31 N3 Li1 112.59(14) . 3_655 ?
N2 N3 Li1 121.60(13) . 3_655 ?
Li1 N3 Li1 72.11(14) . 3_655 ?
C2 C3 C4 119.99(17) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 119.80(17) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 120.55(17) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 120.26(16) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
C8 C7 C12 118.97(15) . . ?
C8 C7 P1 122.59(13) . . ?
C12 C7 P1 118.44(13) . . ?
C7 C8 C9 120.04(17) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 120.41(18) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 120.30(17) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C12 119.56(17) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C11 C12 C7 120.69(16) . . ?
C11 C12 H12 119.7 . . ?
C7 C12 H12 119.7 . . ?
C14 C13 C18 120.05(15) . . ?
C14 C13 N1 119.15(15) . . ?
C18 C13 N1 120.58(15) . . ?
C15 C14 C13 118.49(16) . . ?
C15 C14 C19 120.03(16) . . ?
C13 C14 C19 121.48(15) . . ?
C16 C15 C14 121.66(17) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C17 C16 C15 119.54(17) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 121.32(17) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C17 C18 C13 118.93(16) . . ?
C17 C18 C22 118.40(16) . . ?
C13 C18 C22 122.64(15) . . ?
C14 C19 C20 112.14(16) . . ?
C14 C19 C21 112.24(15) . . ?
C20 C19 C21 109.90(16) . . ?
C14 C19 H19 107.4 . . ?
C20 C19 H19 107.4 . . ?
C21 C19 H19 107.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 C24 112.03(14) . . ?
C18 C22 C23 110.65(15) . . ?
C24 C22 C23 110.46(15) . . ?
C18 C22 H22 107.8 . . ?
C24 C22 H22 107.8 . . ?
C23 C22 H22 107.8 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 118.45(15) . . ?
C26 C25 N2 119.44(16) . . ?
C30 C25 N2 122.08(15) . . ?
C27 C26 C25 120.13(18) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C28 C27 C26 121.06(18) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C27 C28 C29 118.96(17) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C30 C29 C28 120.64(18) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C25 120.45(17) . . ?
C29 C30 H30 119.8 . . ?
C25 C30 H30 119.8 . . ?
N3 C31 C36 127.47(16) . . ?
N3 C31 C32 115.76(15) . . ?
C36 C31 C32 116.74(16) . . ?
C33 C32 C31 122.23(18) . . ?
C33 C32 H32 118.9 . . ?
C31 C32 H32 118.9 . . ?
C32 C33 C34 120.26(19) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C35 C34 C33 118.60(18) . . ?
C35 C34 H34 120.7 . . ?
C33 C34 H34 120.7 . . ?
C34 C35 C36 121.65(18) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 H35 119.2 . . ?
C35 C36 C31 120.51(17) . . ?
C35 C36 H36 119.7 . . ?
C31 C36 H36 119.7 . . ?

_diffrn_measured_fraction_theta_max 0.928
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.957
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.060
_database_code_depnum_ccdc_archive 'CCDC 948285'
#######################################################################
#
#                 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_compound_6

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H45 Li N3 O P'
_chemical_formula_weight         621.70

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                   10.0694(8)
_cell_length_b                   12.8595(9)
_cell_length_c                   13.9119(11)
_cell_angle_alpha                88.050(6)
_cell_angle_beta                 75.353(7)
_cell_angle_gamma                83.371(6)
_cell_volume                     1731.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    4880
_cell_measurement_theta_min      2.0967
_cell_measurement_theta_max      29.0445

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             664
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9610
_exptl_absorpt_correction_T_max  0.9775
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_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            11808
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0822
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.10
_diffrn_reflns_theta_max         26.00
_reflns_number_total             6783
_reflns_number_gt                4857
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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)+(0.0491P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6783
_refine_ls_number_parameters     419
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0546
_refine_ls_wR_factor_ref         0.1248
_refine_ls_wR_factor_gt          0.1096
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_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 0.88391(6) 0.81204(4) 0.21489(4) 0.01948(15) Uani 1 1 d . . .
O1 O 0.60291(16) 0.79618(13) 0.50954(10) 0.0362(4) Uani 1 1 d . . .
N1 N 0.86395(17) 0.73595(12) 0.30777(12) 0.0203(4) Uani 1 1 d . . .
C1 C 1.0404(2) 0.77632(16) 0.12074(15) 0.0225(5) Uani 1 1 d . . .
Li1 Li 0.6632(4) 0.7840(3) 0.3697(3) 0.0307(9) Uani 1 1 d . . .
N2 N 0.75171(17) 0.82998(13) 0.15978(12) 0.0211(4) Uani 1 1 d . . .
C2 C 1.0675(2) 0.67352(16) 0.08598(15) 0.0263(5) Uani 1 1 d . . .
H2 H 1.0028 0.6248 0.1111 0.032 Uiso 1 1 calc R . .
N3 N 0.63275(18) 0.84134(13) 0.24586(12) 0.0220(4) Uani 1 1 d . . .
C3 C 1.1877(3) 0.64223(19) 0.01541(16) 0.0361(6) Uani 1 1 d . . .
H3 H 1.2055 0.5722 -0.0080 0.043 Uiso 1 1 calc R . .
C4 C 1.2821(3) 0.7125(2) -0.02119(17) 0.0397(7) Uani 1 1 d . . .
H4 H 1.3634 0.6912 -0.0712 0.048 Uiso 1 1 calc R . .
C5 C 1.2591(2) 0.81338(19) 0.01428(17) 0.0368(6) Uani 1 1 d . . .
H5 H 1.3257 0.8609 -0.0098 0.044 Uiso 1 1 calc R . .
C6 C 1.1379(2) 0.84577(17) 0.08553(16) 0.0273(5) Uani 1 1 d . . .
H6 H 1.1220 0.9154 0.1100 0.033 Uiso 1 1 calc R . .
C7 C 0.8858(2) 0.94249(15) 0.25742(15) 0.0209(5) Uani 1 1 d . . .
C8 C 0.9069(2) 0.95649(16) 0.35142(15) 0.0234(5) Uani 1 1 d . . .
H8 H 0.9160 0.8978 0.3935 0.028 Uiso 1 1 calc R . .
C9 C 0.9143(2) 1.05613(16) 0.38313(17) 0.0281(5) Uani 1 1 d . . .
H9 H 0.9273 1.0657 0.4474 0.034 Uiso 1 1 calc R . .
C10 C 0.9029(2) 1.14163(16) 0.32179(17) 0.0299(5) Uani 1 1 d . . .
H10 H 0.9102 1.2095 0.3434 0.036 Uiso 1 1 calc R . .
C11 C 0.8809(2) 1.12877(16) 0.22882(17) 0.0282(5) Uani 1 1 d . . .
H11 H 0.8722 1.1878 0.1870 0.034 Uiso 1 1 calc R . .
C12 C 0.8715(2) 1.02951(15) 0.19694(16) 0.0242(5) Uani 1 1 d . . .
H12 H 0.8553 1.0208 0.1335 0.029 Uiso 1 1 calc R . .
C13 C 0.9278(2) 0.63258(15) 0.31522(14) 0.0199(5) Uani 1 1 d . . .
C14 C 1.0626(2) 0.61458(16) 0.32936(14) 0.0229(5) Uani 1 1 d . . .
C15 C 1.1169(2) 0.51239(17) 0.34378(16) 0.0301(5) Uani 1 1 d . . .
H15 H 1.2076 0.4999 0.3533 0.036 Uiso 1 1 calc R . .
C16 C 1.0425(3) 0.42896(17) 0.34461(18) 0.0345(6) Uani 1 1 d . . .
H16 H 1.0808 0.3598 0.3554 0.041 Uiso 1 1 calc R . .
C17 C 0.9118(2) 0.44705(16) 0.32965(17) 0.0309(5) Uani 1 1 d . . .
H17 H 0.8609 0.3893 0.3297 0.037 Uiso 1 1 calc R . .
C18 C 0.8527(2) 0.54628(15) 0.31459(15) 0.0222(5) Uani 1 1 d . . .
C19 C 1.1502(2) 0.70259(16) 0.33063(15) 0.0241(5) Uani 1 1 d . . .
H19 H 1.1036 0.7674 0.3062 0.029 Uiso 1 1 calc R . .
C20 C 1.1559(3) 0.72317(19) 0.43736(16) 0.0345(6) Uani 1 1 d . . .
H20A H 1.0619 0.7406 0.4787 0.052 Uiso 1 1 calc R . .
H20B H 1.2100 0.7817 0.4376 0.052 Uiso 1 1 calc R . .
H20C H 1.1993 0.6604 0.4640 0.052 Uiso 1 1 calc R . .
C21 C 1.2948(2) 0.68268(18) 0.26288(16) 0.0300(5) Uani 1 1 d . . .
H21A H 1.3455 0.6226 0.2880 0.045 Uiso 1 1 calc R . .
H21B H 1.3433 0.7448 0.2614 0.045 Uiso 1 1 calc R . .
H21C H 1.2887 0.6678 0.1956 0.045 Uiso 1 1 calc R . .
C22 C 0.7075(2) 0.56049(16) 0.29973(15) 0.0250(5) Uani 1 1 d . . .
H22 H 0.6908 0.6327 0.2731 0.030 Uiso 1 1 calc R . .
C23 C 0.6018(3) 0.5511(2) 0.39914(17) 0.0410(6) Uani 1 1 d . . .
H23A H 0.6154 0.4805 0.4263 0.062 Uiso 1 1 calc R . .
H23B H 0.5084 0.5641 0.3892 0.062 Uiso 1 1 calc R . .
H23C H 0.6138 0.6026 0.4456 0.062 Uiso 1 1 calc R . .
C24 C 0.6870(3) 0.48306(18) 0.22592(18) 0.0419(7) Uani 1 1 d . . .
H24A H 0.7573 0.4877 0.1632 0.063 Uiso 1 1 calc R . .
H24B H 0.5950 0.4996 0.2141 0.063 Uiso 1 1 calc R . .
H24C H 0.6956 0.4119 0.2529 0.063 Uiso 1 1 calc R . .
C25 C 0.7411(2) 0.76807(15) 0.07848(15) 0.0222(5) Uani 1 1 d . . .
C26 C 0.6346(2) 0.70564(16) 0.08905(16) 0.0260(5) Uani 1 1 d . . .
H26 H 0.5663 0.7046 0.1502 0.031 Uiso 1 1 calc R . .
C27 C 0.6279(2) 0.64468(17) 0.01026(16) 0.0310(6) Uani 1 1 d . . .
H27 H 0.5547 0.6022 0.0181 0.037 Uiso 1 1 calc R . .
C28 C 0.7261(3) 0.64491(18) -0.07924(17) 0.0337(6) Uani 1 1 d . . .
H28 H 0.7235 0.6005 -0.1318 0.040 Uiso 1 1 calc R . .
C29 C 0.8282(3) 0.71092(18) -0.09110(16) 0.0319(6) Uani 1 1 d . . .
H29 H 0.8949 0.7132 -0.1529 0.038 Uiso 1 1 calc R . .
C30 C 0.8342(2) 0.77365(17) -0.01380(15) 0.0277(5) Uani 1 1 d . . .
H30 H 0.9024 0.8209 -0.0239 0.033 Uiso 1 1 calc R . .
C31 C 0.5301(2) 0.91567(15) 0.23096(15) 0.0213(5) Uani 1 1 d . . .
C32 C 0.4103(2) 0.93126(16) 0.31084(16) 0.0259(5) Uani 1 1 d . . .
H32 H 0.4090 0.8951 0.3717 0.031 Uiso 1 1 calc R . .
C33 C 0.2964(2) 0.99705(17) 0.30258(17) 0.0300(5) Uani 1 1 d . . .
H33 H 0.2168 1.0038 0.3568 0.036 Uiso 1 1 calc R . .
C34 C 0.2961(2) 1.05396(17) 0.21579(17) 0.0316(6) Uani 1 1 d . . .
H34 H 0.2172 1.0995 0.2100 0.038 Uiso 1 1 calc R . .
C35 C 0.4133(2) 1.04255(17) 0.13830(16) 0.0291(5) Uani 1 1 d . . .
H35 H 0.4154 1.0822 0.0791 0.035 Uiso 1 1 calc R . .
C36 C 0.5283(2) 0.97459(16) 0.14475(15) 0.0235(5) Uani 1 1 d . . .
H36 H 0.6070 0.9679 0.0898 0.028 Uiso 1 1 calc R . .
C37 C 0.6978(2) 0.7548(2) 0.56766(16) 0.0353(6) Uani 1 1 d . . .
H37A H 0.7507 0.8102 0.5818 0.042 Uiso 1 1 calc R . .
H37B H 0.7634 0.6971 0.5321 0.042 Uiso 1 1 calc R . .
C38 C 0.6078(2) 0.71558(19) 0.66233(17) 0.0362(6) Uani 1 1 d . . .
H38A H 0.6529 0.7155 0.7179 0.043 Uiso 1 1 calc R . .
H38B H 0.5849 0.6441 0.6541 0.043 Uiso 1 1 calc R . .
C39 C 0.4801(2) 0.79513(17) 0.67917(16) 0.0304(5) Uani 1 1 d . . .
H39A H 0.3975 0.7644 0.7187 0.036 Uiso 1 1 calc R . .
H39B H 0.4929 0.8580 0.7136 0.036 Uiso 1 1 calc R . .
C40 C 0.4676(3) 0.8216(2) 0.57482(17) 0.0441(7) Uani 1 1 d . . .
H40A H 0.4001 0.7803 0.5572 0.053 Uiso 1 1 calc R . .
H40B H 0.4362 0.8969 0.5694 0.053 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 1.5797(18) . ?
P1 N2 1.6871(17) . ?
P1 C1 1.800(2) . ?
P1 C7 1.801(2) . ?
O1 C40 1.442(3) . ?
O1 C37 1.447(3) . ?
O1 Li1 1.892(4) . ?
N1 C13 1.421(2) . ?
N1 Li1 2.019(4) . ?
C1 C6 1.390(3) . ?
C1 C2 1.396(3) . ?
Li1 N3 1.932(4) . ?
N2 C25 1.438(2) . ?
N2 N3 1.462(2) . ?
C2 C3 1.380(3) . ?
C2 H2 0.9500 . ?
N3 C31 1.375(3) . ?
C3 C4 1.379(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.377(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.393(3) . ?
C7 C8 1.397(3) . ?
C8 C9 1.385(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.381(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.412(3) . ?
C13 C18 1.415(3) . ?
C14 C15 1.392(3) . ?
C14 C19 1.516(3) . ?
C15 C16 1.376(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.376(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.377(3) . ?
C17 H17 0.9500 . ?
C18 C22 1.517(3) . ?
C19 C21 1.520(3) . ?
C19 C20 1.533(3) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.521(3) . ?
C22 C23 1.528(3) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.388(3) . ?
C25 C30 1.390(3) . ?
C26 C27 1.389(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.380(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.383(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.400(3) . ?
C31 C32 1.418(3) . ?
C32 C33 1.371(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.391(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.380(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.387(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.505(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.522(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.513(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 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 N2 115.90(9) . . ?
N1 P1 C1 113.25(9) . . ?
N2 P1 C1 108.22(9) . . ?
N1 P1 C7 108.26(9) . . ?
N2 P1 C7 101.23(9) . . ?
C1 P1 C7 109.19(10) . . ?
C40 O1 C37 109.25(16) . . ?
C40 O1 Li1 131.69(18) . . ?
C37 O1 Li1 117.86(17) . . ?
C13 N1 P1 128.81(13) . . ?
C13 N1 Li1 124.51(18) . . ?
P1 N1 Li1 97.62(14) . . ?
C6 C1 C2 119.1(2) . . ?
C6 C1 P1 122.30(15) . . ?
C2 C1 P1 118.50(17) . . ?
O1 Li1 N3 143.9(2) . . ?
O1 Li1 N1 118.8(2) . . ?
N3 Li1 N1 92.91(17) . . ?
C25 N2 N3 117.26(16) . . ?
C25 N2 P1 124.06(13) . . ?
N3 N2 P1 101.48(11) . . ?
C3 C2 C1 120.4(2) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C31 N3 N2 112.44(16) . . ?
C31 N3 Li1 128.72(17) . . ?
N2 N3 Li1 116.14(16) . . ?
C4 C3 C2 120.1(2) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 120.4(2) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 120.0(2) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 120.0(2) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C12 C7 C8 119.31(18) . . ?
C12 C7 P1 121.19(15) . . ?
C8 C7 P1 119.46(16) . . ?
C9 C8 C7 119.9(2) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C10 C9 C8 120.3(2) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 120.25(19) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C12 119.8(2) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C7 120.37(19) . . ?
C11 C12 H12 119.8 . . ?
C7 C12 H12 119.8 . . ?
C14 C13 C18 119.15(18) . . ?
C14 C13 N1 120.99(18) . . ?
C18 C13 N1 119.75(19) . . ?
C15 C14 C13 118.9(2) . . ?
C15 C14 C19 118.6(2) . . ?
C13 C14 C19 122.48(18) . . ?
C16 C15 C14 121.6(2) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C17 119.1(2) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C16 C17 C18 122.0(2) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 H17 119.0 . . ?
C17 C18 C13 119.2(2) . . ?
C17 C18 C22 119.15(19) . . ?
C13 C18 C22 121.66(18) . . ?
C14 C19 C21 113.04(16) . . ?
C14 C19 C20 110.12(18) . . ?
C21 C19 C20 110.83(18) . . ?
C14 C19 H19 107.5 . . ?
C21 C19 H19 107.5 . . ?
C20 C19 H19 107.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 C24 112.59(17) . . ?
C18 C22 C23 110.18(17) . . ?
C24 C22 C23 110.0(2) . . ?
C18 C22 H22 108.0 . . ?
C24 C22 H22 108.0 . . ?
C23 C22 H22 108.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 118.77(18) . . ?
C26 C25 N2 120.92(19) . . ?
C30 C25 N2 120.24(19) . . ?
C25 C26 C27 120.0(2) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 121.0(2) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C27 C28 C29 118.8(2) . . ?
C27 C28 H28 120.6 . . ?
C29 C28 H28 120.6 . . ?
C28 C29 C30 120.6(2) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C29 C30 C25 120.5(2) . . ?
C29 C30 H30 119.8 . . ?
C25 C30 H30 119.8 . . ?
N3 C31 C36 127.43(19) . . ?
N3 C31 C32 116.11(19) . . ?
C36 C31 C32 116.41(18) . . ?
C33 C32 C31 121.8(2) . . ?
C33 C32 H32 119.1 . . ?
C31 C32 H32 119.1 . . ?
C32 C33 C34 120.8(2) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C35 C34 C33 118.3(2) . . ?
C35 C34 H34 120.9 . . ?
C33 C34 H34 120.9 . . ?
C34 C35 C36 121.6(2) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 H35 119.2 . . ?
C35 C36 C31 121.1(2) . . ?
C35 C36 H36 119.5 . . ?
C31 C36 H36 119.5 . . ?
O1 C37 C38 105.00(19) . . ?
O1 C37 H37A 110.7 . . ?
C38 C37 H37A 110.7 . . ?
O1 C37 H37B 110.7 . . ?
C38 C37 H37B 110.7 . . ?
H37A C37 H37B 108.8 . . ?
C37 C38 C39 102.2(2) . . ?
C37 C38 H38A 111.3 . . ?
C39 C38 H38A 111.3 . . ?
C37 C38 H38B 111.3 . . ?
C39 C38 H38B 111.3 . . ?
H38A C38 H38B 109.2 . . ?
C40 C39 C38 103.09(17) . . ?
C40 C39 H39A 111.1 . . ?
C38 C39 H39A 111.1 . . ?
C40 C39 H39B 111.1 . . ?
C38 C39 H39B 111.1 . . ?
H39A C39 H39B 109.1 . . ?
O1 C40 C39 106.73(18) . . ?
O1 C40 H40A 110.4 . . ?
C39 C40 H40A 110.4 . . ?
O1 C40 H40B 110.4 . . ?
C39 C40 H40B 110.4 . . ?
H40A C40 H40B 108.6 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.054
_database_code_depnum_ccdc_archive 'CCDC 948286'
#######################################################################
#
#                 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_compound_7

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H76 Li8 N8'
_chemical_formula_weight         1253.05

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'

_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                   33.502(7)
_cell_length_b                   9.7280(19)
_cell_length_c                   25.910(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 124.53(3)
_cell_angle_gamma                90.00
_cell_volume                     6956(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    32224
_cell_measurement_theta_min      1.48
_cell_measurement_theta_max      28.61

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2640
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9918
_exptl_absorpt_correction_T_max  0.9973
_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       'φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30168
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.48
_diffrn_reflns_theta_max         28.00
_reflns_number_total             8348
_reflns_number_gt                5897
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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)+(0.0935P)²+5.1706P] 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       0.0092(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8348
_refine_ls_number_parameters     452
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0630
_refine_ls_wR_factor_ref         0.1741
_refine_ls_wR_factor_gt          0.1543
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.06552(6) 0.18288(15) 0.36568(7) 0.0199(3) Uani 1 1 d . . .
C1 C 0.11161(7) 0.18473(18) 0.38070(8) 0.0203(4) Uani 1 1 d . . .
Li1 Li 0.03691(13) 0.1698(4) 0.41511(17) 0.0296(7) Uani 1 1 d . . .
N2 N 0.03640(5) 0.06756(15) 0.32524(7) 0.0199(3) Uani 1 1 d . . .
C2 C 0.13416(7) 0.07736(19) 0.36891(8) 0.0226(4) Uani 1 1 d . . .
H2 H 0.1174 -0.0069 0.3517 0.027 Uiso 1 1 calc R . .
Li2 Li 0.02763(12) 0.3424(3) 0.30825(15) 0.0234(6) Uani 1 1 d . . .
N3 N 0.04516(5) 0.36539(15) 0.24478(7) 0.0198(3) Uani 1 1 d . . .
C3 C 0.18045(7) 0.0928(2) 0.38197(9) 0.0268(4) Uani 1 1 d . . .
H3 H 0.1946 0.0185 0.3740 0.032 Uiso 1 1 calc R . .
Li3 Li 0.03524(12) 0.0883(3) 0.24690(15) 0.0243(6) Uani 1 1 d . . .
N4 N 0.06252(6) 0.24703(15) 0.22750(7) 0.0202(3) Uani 1 1 d . . .
C4 C 0.20634(7) 0.2150(2) 0.40644(10) 0.0296(4) Uani 1 1 d . . .
H4 H 0.2374 0.2258 0.4140 0.036 Uiso 1 1 calc R . .
Li4 Li 0.12880(13) 0.2622(4) 0.30511(16) 0.0286(7) Uani 1 1 d . . .
C5 C 0.18526(7) 0.3213(2) 0.41952(9) 0.0285(4) Uani 1 1 d . . .
H5 H 0.2026 0.4046 0.4371 0.034 Uiso 1 1 calc R . .
C6 C 0.13954(7) 0.30735(19) 0.40731(9) 0.0241(4) Uani 1 1 d . . .
H6 H 0.1263 0.3815 0.4169 0.029 Uiso 1 1 calc R . .
C7 C 0.03777(7) -0.04636(18) 0.35776(8) 0.0202(4) Uani 1 1 d . . .
C8 C 0.07100(7) -0.06659(19) 0.42313(9) 0.0232(4) Uani 1 1 d . . .
H8 H 0.0956 -0.0001 0.4472 0.028 Uiso 1 1 calc R . .
C9 C 0.06826(8) -0.1822(2) 0.45259(10) 0.0298(4) Uani 1 1 d . . .
H9 H 0.0910 -0.1932 0.4965 0.036 Uiso 1 1 calc R . .
C10 C 0.03318(9) -0.2813(2) 0.41924(10) 0.0331(5) Uani 1 1 d . . .
H10 H 0.0315 -0.3597 0.4398 0.040 Uiso 1 1 calc R . .
C11 C 0.00025(8) -0.2640(2) 0.35472(10) 0.0283(4) Uani 1 1 d . . .
H11 H -0.0243 -0.3310 0.3313 0.034 Uiso 1 1 calc R . .
C12 C 0.00278(7) -0.15119(18) 0.32443(9) 0.0229(4) Uani 1 1 d . . .
H12 H -0.0194 -0.1435 0.2803 0.027 Uiso 1 1 calc R . .
C13 C 0.07618(7) 0.47590(18) 0.26653(8) 0.0201(4) Uani 1 1 d . . .
C14 C 0.11585(7) 0.49068(19) 0.26132(9) 0.0222(4) Uani 1 1 d . . .
H14 H 0.1207 0.4248 0.2383 0.027 Uiso 1 1 calc R . .
C15 C 0.14791(8) 0.6007(2) 0.28962(10) 0.0302(4) Uani 1 1 d . . .
H15 H 0.1743 0.6085 0.2856 0.036 Uiso 1 1 calc R . .
C16 C 0.14207(9) 0.6985(2) 0.32335(11) 0.0375(5) Uani 1 1 d . . .
H16 H 0.1646 0.7718 0.3433 0.045 Uiso 1 1 calc R . .
C17 C 0.10247(8) 0.6879(2) 0.32761(10) 0.0306(4) Uani 1 1 d . . .
H17 H 0.0979 0.7552 0.3504 0.037 Uiso 1 1 calc R . .
C18 C 0.07013(7) 0.58167(19) 0.29943(9) 0.0239(4) Uani 1 1 d . . .
H18 H 0.0429 0.5786 0.3019 0.029 Uiso 1 1 calc R . .
C19 C 0.04616(6) 0.24342(18) 0.16590(8) 0.0187(3) Uani 1 1 d . . .
C20 C 0.02276(7) 0.35306(19) 0.12289(8) 0.0213(4) Uani 1 1 d . . .
H20 H 0.0185 0.4384 0.1370 0.026 Uiso 1 1 calc R . .
C21 C 0.00589(7) 0.3379(2) 0.06016(9) 0.0248(4) Uani 1 1 d . . .
H21 H -0.0090 0.4139 0.0326 0.030 Uiso 1 1 calc R . .
C22 C 0.01031(7) 0.2142(2) 0.03701(9) 0.0276(4) Uani 1 1 d . . .
H22 H -0.0016 0.2046 -0.0059 0.033 Uiso 1 1 calc R . .
C23 C 0.03286(7) 0.1040(2) 0.07868(9) 0.0255(4) Uani 1 1 d . . .
H23 H 0.0364 0.0188 0.0638 0.031 Uiso 1 1 calc R . .
C24 C 0.05007(7) 0.11719(19) 0.14118(9) 0.0226(4) Uani 1 1 d . . .
H24 H 0.0648 0.0403 0.1683 0.027 Uiso 1 1 calc R . .
C25 C 0.12888(8) 0.2601(2) 0.53845(11) 0.0357(5) Uani 1 1 d . . .
H25 H 0.1384 0.2186 0.5138 0.043 Uiso 1 1 calc R . .
C26 C 0.12231(8) 0.1794(2) 0.57729(11) 0.0372(5) Uani 1 1 d . . .
H26 H 0.1270 0.0828 0.5791 0.045 Uiso 1 1 calc R . .
C27 C 0.10884(8) 0.2409(3) 0.61344(11) 0.0376(5) Uani 1 1 d . . .
H27 H 0.1044 0.1861 0.6402 0.045 Uiso 1 1 calc R . .
C28 C 0.10178(8) 0.3808(3) 0.61096(10) 0.0376(5) Uani 1 1 d . . .
H28 H 0.0927 0.4223 0.6360 0.045 Uiso 1 1 calc R . .
C29 C 0.10798(8) 0.4608(2) 0.57186(10) 0.0368(5) Uani 1 1 d . . .
H29 H 0.1029 0.5573 0.5699 0.044 Uiso 1 1 calc R . .
C30 C 0.12161(9) 0.4008(3) 0.53558(10) 0.0378(5) Uani 1 1 d . . .
H30 H 0.1260 0.4560 0.5089 0.045 Uiso 1 1 calc R . .
C31 C 0.22028(9) 0.0687(3) 0.27885(12) 0.0404(5) Uani 1 1 d . . .
H31 H 0.2265 -0.0219 0.2954 0.049 Uiso 1 1 calc R . .
C32 C 0.17463(9) 0.1033(3) 0.22797(12) 0.0406(5) Uani 1 1 d . . .
H32 H 0.1496 0.0362 0.2091 0.049 Uiso 1 1 calc R . .
C33 C 0.16536(8) 0.2361(3) 0.20443(11) 0.0379(5) Uani 1 1 d . . .
H33 H 0.1339 0.2602 0.1695 0.045 Uiso 1 1 calc R . .
C34 C 0.20186(9) 0.3334(2) 0.23171(11) 0.0374(5) Uani 1 1 d . . .
H34 H 0.1956 0.4246 0.2158 0.045 Uiso 1 1 calc R . .
C35 C 0.24773(9) 0.2970(3) 0.28247(11) 0.0396(5) Uani 1 1 d . . .
H35 H 0.2729 0.3636 0.3012 0.048 Uiso 1 1 calc R . .
C36 C 0.25706(9) 0.1650(3) 0.30595(12) 0.0412(5) Uani 1 1 d . . .
H36 H 0.2886 0.1405 0.3405 0.049 Uiso 1 1 calc R . .
C37 C 0.28165(9) 0.5494(3) 0.41391(12) 0.0430(6) Uani 1 1 d . . .
H37 H 0.2746 0.4623 0.3940 0.052 Uiso 1 1 calc R . .
C38 C 0.28187(10) 0.6642(3) 0.38362(12) 0.0503(7) Uani 1 1 d . . .
H38 H 0.2755 0.6560 0.3430 0.060 Uiso 1 1 calc R . .
C39 C 0.29125(11) 0.7915(3) 0.41145(14) 0.0548(7) Uani 1 1 d . . .
H39 H 0.2915 0.8711 0.3904 0.066 Uiso 1 1 calc R . .
C40 C 0.30030(11) 0.8018(3) 0.47068(14) 0.0555(7) Uani 1 1 d . . .
H40 H 0.3062 0.8890 0.4902 0.067 Uiso 1 1 calc R . .
C41 C 0.30074(10) 0.6845(3) 0.50106(12) 0.0501(7) Uani 1 1 d . . .
H41 H 0.3075 0.6911 0.5419 0.060 Uiso 1 1 calc R . .
C42 C 0.29150(8) 0.5594(3) 0.47269(11) 0.0437(6) Uani 1 1 d . . .
H42 H 0.2919 0.4791 0.4938 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
N1 C1 1.362(2) . ?
N1 N2 1.466(2) . ?
N1 Li1 1.992(4) . ?
N1 Li2 2.023(4) . ?
C1 C2 1.420(3) . ?
C1 C6 1.429(3) . ?
Li1 C20 2.431(4) 2 ?
Li1 C19 2.458(4) 2 ?
Li1 C24 2.462(4) 2 ?
Li1 C21 2.486(4) 2 ?
Li1 C23 2.515(4) 2 ?
Li1 C22 2.540(4) 2 ?
N2 C7 1.377(2) . ?
N2 Li3 2.018(4) . ?
N2 Li3 2.052(4) 2 ?
C2 C3 1.395(3) . ?
C2 H2 0.9500 . ?
Li2 N3 2.022(4) 2 ?
Li2 N3 2.048(3) . ?
N3 C13 1.374(2) . ?
N3 N4 1.469(2) . ?
N3 Li2 2.022(4) 2 ?
C3 C4 1.394(3) . ?
C3 H3 0.9500 . ?
Li3 N4 1.998(4) . ?
Li3 N2 2.052(4) 2 ?
Li3 C7 2.744(4) 2 ?
Li3 Li2 3.029(5) 2 ?
N4 C19 1.363(2) . ?
N4 Li4 1.984(4) . ?
C4 C5 1.398(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.417(3) . ?
C7 C12 1.419(3) . ?
C8 C9 1.392(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.380(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.396(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.417(2) . ?
C13 C18 1.422(2) . ?
C14 C15 1.394(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.396(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.370(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.416(2) . ?
C19 C24 1.425(2) . ?
C20 C21 1.393(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.389(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.400(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.386(3) . ?
C25 C26 1.388(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.385(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.376(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.383(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.385(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.380(4) . ?
C31 C36 1.381(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.387(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.383(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.387(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.379(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.367(3) . ?
C37 C38 1.367(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.377(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.389(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.381(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.364(4) . ?
C41 H41 0.9500 . ?
C42 H42 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
C1 N1 N2 113.68(14) . . ?
C1 N1 Li1 134.27(16) . . ?
N2 N1 Li1 92.47(14) . . ?
C1 N1 Li2 109.70(14) . . ?
N2 N1 Li2 100.11(14) . . ?
Li1 N1 Li2 101.06(15) . . ?
N1 C1 C2 125.73(17) . . ?
N1 C1 C6 118.37(16) . . ?
C2 C1 C6 115.79(16) . . ?
N1 Li1 C20 106.13(16) . 2 ?
N1 Li1 C19 99.03(15) . 2 ?
C20 Li1 C19 33.65(7) 2 2 ?
N1 Li1 C24 118.14(18) . 2 ?
C20 Li1 C24 59.15(10) 2 2 ?
C19 Li1 C24 33.67(8) 2 2 ?
N1 Li1 C21 133.00(17) . 2 ?
C20 Li1 C21 32.90(8) 2 2 ?
C19 Li1 C21 59.29(10) 2 2 ?
C24 Li1 C21 68.14(11) 2 2 ?
N1 Li1 C23 149.4(2) . 2 ?
C20 Li1 C23 68.39(11) 2 2 ?
C19 Li1 C23 59.02(10) 2 2 ?
C24 Li1 C23 32.25(8) 2 2 ?
C21 Li1 C23 57.19(10) 2 2 ?
N1 Li1 C22 164.40(19) . 2 ?
C20 Li1 C22 58.43(10) 2 2 ?
C19 Li1 C22 69.54(11) 2 2 ?
C24 Li1 C22 57.93(10) 2 2 ?
C21 Li1 C22 32.07(8) 2 2 ?
C23 Li1 C22 32.15(8) 2 2 ?
C7 N2 N1 113.63(14) . . ?
C7 N2 Li3 132.12(15) . . ?
N1 N2 Li3 105.54(14) . . ?
C7 N2 Li3 104.63(15) . 2 ?
N1 N2 Li3 122.46(14) . 2 ?
Li3 N2 Li3 74.24(15) . 2 ?
C3 C2 C1 121.47(18) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
N3 Li2 N1 126.65(17) 2 . ?
N3 Li2 N3 103.11(15) 2 . ?
N1 Li2 N3 109.17(16) . . ?
C13 N3 N4 113.58(14) . . ?
C13 N3 Li2 134.88(15) . 2 ?
N4 N3 Li2 103.86(14) . 2 ?
C13 N3 Li2 104.51(14) . . ?
N4 N3 Li2 120.15(14) . . ?
Li2 N3 Li2 75.47(15) 2 . ?
C4 C3 C2 121.44(19) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
N4 Li3 N2 125.40(17) . . ?
N4 Li3 N2 108.21(16) . 2 ?
N2 Li3 N2 104.60(15) . 2 ?
N4 Li3 C7 113.51(15) . 2 ?
N2 Li3 C7 116.38(14) . 2 ?
N2 Li3 C7 29.04(7) 2 2 ?
N4 Li3 Li2 62.97(11) . 2 ?
N2 Li3 Li2 99.65(14) . 2 ?
N2 Li3 Li2 60.59(11) 2 2 ?
C7 Li3 Li2 86.07(12) 2 2 ?
C19 N4 N3 114.28(14) . . ?
C19 N4 Li4 131.69(16) . . ?
N3 N4 Li4 92.39(14) . . ?
C19 N4 Li3 109.69(15) . . ?
N3 N4 Li3 102.27(13) . . ?
Li4 N4 Li3 102.20(15) . . ?
C3 C4 C5 118.12(18) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
C6 C5 C4 121.17(19) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C1 121.97(18) . . ?
C5 C6 H6 119.0 . . ?
C1 C6 H6 119.0 . . ?
N2 C7 C8 125.03(17) . . ?
N2 C7 C12 118.47(16) . . ?
C8 C7 C12 116.48(16) . . ?
C9 C8 C7 121.09(18) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C10 C9 C8 121.25(19) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 118.67(19) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
C12 C11 C10 121.03(19) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C7 121.45(18) . . ?
C11 C12 H12 119.3 . . ?
C7 C12 H12 119.3 . . ?
N3 C13 C14 124.90(16) . . ?
N3 C13 C18 118.68(16) . . ?
C14 C13 C18 116.35(17) . . ?
C15 C14 C13 120.80(17) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 C14 121.29(19) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C17 118.8(2) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
C18 C17 C16 120.90(19) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C13 121.77(18) . . ?
C17 C18 H18 119.1 . . ?
C13 C18 H18 119.1 . . ?
N4 C19 C20 125.32(16) . . ?
N4 C19 C24 118.05(16) . . ?
C20 C19 C24 116.52(16) . . ?
C21 C20 C19 121.06(17) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C22 C21 C20 121.56(18) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C21 C22 C23 118.23(17) . . ?
C21 C22 H22 120.9 . . ?
C23 C22 H22 120.9 . . ?
C24 C23 C22 121.12(18) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C19 121.50(17) . . ?
C23 C24 H24 119.3 . . ?
C19 C24 H24 119.3 . . ?
C30 C25 C26 120.1(2) . . ?
C30 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C27 C26 C25 119.5(2) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C28 C27 C26 120.6(2) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 119.8(2) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C28 C29 C30 120.3(2) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C25 119.7(2) . . ?
C29 C30 H30 120.2 . . ?
C25 C30 H30 120.2 . . ?
C32 C31 C36 120.4(2) . . ?
C32 C31 H31 119.8 . . ?
C36 C31 H31 119.8 . . ?
C31 C32 C33 119.9(2) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C34 C33 C32 120.0(2) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 119.6(2) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C36 C35 C34 120.5(2) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C31 119.6(2) . . ?
C35 C36 H36 120.2 . . ?
C31 C36 H36 120.2 . . ?
C42 C37 C38 120.3(3) . . ?
C42 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C37 C38 C39 120.5(2) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C38 C39 C40 119.0(3) . . ?
C38 C39 H39 120.5 . . ?
C40 C39 H39 120.5 . . ?
C41 C40 C39 119.7(3) . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C42 C41 C40 120.3(2) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C41 C42 C37 120.1(2) . . ?
C41 C42 H42 119.9 . . ?
C37 C42 H42 119.9 . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.816
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.062

#===END
_database_code_depnum_ccdc_archive 'CCDC 948287'
