# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2003

data_global

_journal_coden_Cambridge         182

loop_
_publ_author_name
'Andrew Wheatley'
'David R. Armstrong'
'Jonathan Clayden'
'Robert Haigh'
'David J. Linton'
'Paul Schooler'

_publ_contact_author_name        'Dr Andrew Wheatley'
_publ_contact_author_address     
;
Department of Chemistry
University of Cambridge
Lensfield Road
Cambridge
CB2 1EW
UNITED KINGDOM
;

_publ_contact_author_email       AEHW2@CAM.AC.UK

_publ_requested_journal          'Chemical Communications'

_publ_section_title              
;
Variations in the solid-state, solution and
theoretical structures of a laterally deprotonated aromatic tertiary
amide
;

data_s92
_database_code_CSD               205221

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H48.50 Li N O4'
_chemical_formula_weight         506.15

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P n'

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

_cell_length_a                   9.9696(4)
_cell_length_b                   18.6529(8)
_cell_length_c                   16.5704(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.384(2)
_cell_angle_gamma                90.00
_cell_volume                     3078.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    14076
_cell_measurement_theta_min      1
_cell_measurement_theta_max      25.03

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.092
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1106
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9759
_exptl_absorpt_correction_T_max  0.9841
_exptl_absorpt_process_details   
;
Sortav-Blessing, 1995
;
_exptl_special_details           
; 
? 
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Kappa CCD'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17732
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.82
_diffrn_reflns_theta_max         25.02
_reflns_number_total             8977
_reflns_number_gt                7273
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       
;
HKL Scalepack (Otwinowski & Minor, 1997) 
;
_computing_data_reduction        
;
HKL Denzo & Scalepack (Otwinowski, 1997) 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
goodness of fit S are based on F^2^, conventional R-factors R are based 
on F, with F set to zero for negative F^2^. The threshold expression of 
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
not relevant to the choice of reflections for refinement.  R-factors based 
on F^2^ 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/[\s^2^(Fo^2^)+(0.1124P)^2^+1.1333P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   1.7(14)
_refine_ls_number_reflns         8977
_refine_ls_number_parameters     740
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0713
_refine_ls_wR_factor_ref         0.2004
_refine_ls_wR_factor_gt          0.1848
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.180
_refine_ls_shift/su_mean         0.004

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 0.3050(3) 1.14503(15) -0.57782(19) 0.0521(7) Uani 1 1 d . . .
Li1 Li 0.1537(7) 1.2720(3) -0.4030(4) 0.0590(15) Uani 1 1 d . . .
O1 O 0.2262(3) 1.22247(12) -0.48834(16) 0.0603(7) Uani 1 1 d . . .
C1 C 0.1866(4) 1.09893(19) -0.4604(2) 0.0586(10) Uani 1 1 d . . .
O2 O 0.3094(3) 1.32058(16) -0.35026(18) 0.0761(8) Uani 1 1 d . . .
Li2 Li -0.6593(7) 0.7658(3) -0.4766(4) 0.0589(15) Uani 1 1 d . . .
N2 N -0.6427(3) 0.55518(15) -0.53993(18) 0.0487(7) Uani 1 1 d . A .
C2 C 0.0449(5) 1.0822(2) -0.4746(3) 0.0715(12) Uani 1 1 d . . .
O3 O 0.0216(3) 1.33810(15) -0.44950(17) 0.0671(7) Uani 1 1 d . . .
C3 C -0.0086(6) 1.0310(3) -0.4180(4) 0.0885(15) Uani 1 1 d . . .
H3A H -0.1010 1.0188 -0.4237 0.106 Uiso 1 1 calc R . .
O4 O 0.0623(4) 1.23307(18) -0.30990(18) 0.0849(10) Uani 1 1 d . . .
C4 C 0.0650(6) 1.0007(3) -0.3590(4) 0.0899(15) Uani 1 1 d . . .
H4A H 0.0233 0.9672 -0.3249 0.108 Uiso 1 1 calc R . .
O5 O -0.6542(3) 0.67320(13) -0.51618(17) 0.0633(7) Uani 1 1 d . A .
C5 C 0.2708(8) 0.9876(3) -0.2833(4) 0.1106(19) Uani 1 1 d . . .
H5A H 0.2280 0.9550 -0.2486 0.133 Uiso 1 1 calc R . .
O6 O -0.4819(3) 0.81084(17) -0.4804(2) 0.0802(9) Uani 1 1 d . . .
C6 C 0.4046(9) 1.0039(4) -0.2675(5) 0.131(3) Uani 1 1 d . . .
H6A H 0.4519 0.9832 -0.2224 0.157 Uiso 1 1 calc R . .
O7 O -0.7060(3) 0.79061(18) -0.36812(18) 0.0820(9) Uani 1 1 d . . .
C7 C 0.4721(8) 1.0529(3) -0.3202(4) 0.117(2) Uani 1 1 d . . .
H7A H 0.5646 1.0637 -0.3107 0.140 Uiso 1 1 calc R . .
O8 O -0.7903(3) 0.81945(14) -0.5429(2) 0.0770(8) Uani 1 1 d . . .
C8 C 0.4000(6) 1.0842(2) -0.3854(3) 0.0863(15) Uani 1 1 d . . .
H8A H 0.4433 1.1164 -0.4203 0.104 Uiso 1 1 calc R . .
C9 C 0.2643(5) 1.0679(2) -0.3990(3) 0.0703(12) Uani 1 1 d . . .
C10 C 0.2004(6) 1.0156(2) -0.3449(2) 0.0787(15) Uani 1 1 d . . .
C11 C 0.2413(4) 1.15894(19) -0.5097(2) 0.0521(9) Uani 1 1 d . . .
C12 C -0.0341(5) 1.1100(3) -0.5352(4) 0.0829(14) Uani 1 1 d . . .
H12A H 0.0064 1.1421 -0.5715 0.100 Uiso 1 1 calc R . .
C13 C -0.1812(6) 1.0941(4) -0.5497(6) 0.132(3) Uani 1 1 d . . .
H13A H -0.2287 1.1382 -0.5657 0.198 Uiso 1 1 calc R . .
H13B H -0.2180 1.0752 -0.5001 0.198 Uiso 1 1 calc R . .
H13C H -0.1926 1.0584 -0.5929 0.198 Uiso 1 1 calc R . .
C14 C 0.3224(4) 1.0711(2) -0.6081(3) 0.0633(10) Uani 1 1 d . . .
H14A H 0.2776 1.0383 -0.5698 0.076 Uiso 1 1 calc R . .
C15 C 0.2529(6) 1.0609(3) -0.6897(3) 0.0865(14) Uani 1 1 d . . .
H15A H 0.1592 1.0763 -0.6875 0.130 Uiso 1 1 calc R . .
H15B H 0.2560 1.0101 -0.7048 0.130 Uiso 1 1 calc R . .
H15C H 0.2984 1.0895 -0.7299 0.130 Uiso 1 1 calc R . .
C16 C 0.4681(5) 1.0496(3) -0.6081(4) 0.0871(14) Uani 1 1 d . . .
H16A H 0.5060 1.0498 -0.5526 0.131 Uiso 1 1 calc R . .
H16B H 0.5174 1.0836 -0.6408 0.131 Uiso 1 1 calc R . .
H16C H 0.4756 1.0014 -0.6310 0.131 Uiso 1 1 calc R . .
C17 C 0.3588(4) 1.2037(2) -0.6278(3) 0.0649(11) Uani 1 1 d . . .
H17A H 0.4035 1.1802 -0.6738 0.078 Uiso 1 1 calc R . .
C18 C 0.4663(5) 1.2460(3) -0.5816(3) 0.0914(16) Uani 1 1 d . . .
H18A H 0.5391 1.2137 -0.5636 0.137 Uiso 1 1 calc R . .
H18B H 0.4276 1.2687 -0.5345 0.137 Uiso 1 1 calc R . .
H18C H 0.5018 1.2831 -0.6168 0.137 Uiso 1 1 calc R . .
C19 C 0.2458(6) 1.2505(3) -0.6651(3) 0.0895(15) Uani 1 1 d . . .
H19A H 0.1762 1.2198 -0.6903 0.134 Uiso 1 1 calc R . .
H19B H 0.2823 1.2821 -0.7060 0.134 Uiso 1 1 calc R . .
H19C H 0.2067 1.2796 -0.6227 0.134 Uiso 1 1 calc R . .
C20 C 0.4385(6) 1.2847(3) -0.3407(4) 0.0911(15) Uani 1 1 d . . .
H20A H 0.4266 1.2359 -0.3186 0.109 Uiso 1 1 calc R . .
H20B H 0.4804 1.2806 -0.3936 0.109 Uiso 1 1 calc R . .
C21 C 0.5224(8) 1.3268(4) -0.2860(5) 0.129(2) Uani 1 1 d . . .
H21A H 0.5730 1.2955 -0.2473 0.155 Uiso 1 1 calc R . .
H21B H 0.5871 1.3557 -0.3161 2(2) Uiso 1 1 calc R . .
C22 C 0.4327(13) 1.3721(7) -0.2448(8) 0.243(8) Uani 1 1 d . . .
H22A H 0.4740 1.4198 -0.2352 0.292 Uiso 1 1 calc R . .
H22B H 0.4118 1.3509 -0.1921 0.292 Uiso 1 1 calc R . .
C23 C 0.3087(6) 1.3792(3) -0.2966(3) 0.0959(16) Uani 1 1 d . . .
H23A H 0.2283 1.3776 -0.2635 0.115 Uiso 1 1 calc R . .
H23B H 0.3085 1.4250 -0.3268 0.115 Uiso 1 1 calc R . .
C24 C -0.0300(6) 1.4022(3) -0.4158(3) 0.0867(14) Uani 1 1 d . . .
H24A H 0.0279 1.4435 -0.4286 0.104 Uiso 1 1 calc R . .
H24B H -0.0325 1.3978 -0.3563 0.104 Uiso 1 1 calc R . .
C25 C -0.1648(7) 1.4130(4) -0.4507(6) 0.134(3) Uani 1 1 d . . .
H25A H -0.1694 1.4585 -0.4815 0.161 Uiso 1 1 calc R . .
H25B H -0.2303 1.4153 -0.4075 0.161 Uiso 1 1 calc R . .
C26 C -0.1961(8) 1.3516(6) -0.5050(6) 0.163(4) Uani 1 1 d . . .
H26A H -0.2367 1.3683 -0.5572 0.196 Uiso 1 1 calc R . .
H26B H -0.2589 1.3180 -0.4800 0.196 Uiso 1 1 calc R . .
C27 C -0.0646(5) 1.3167(3) -0.5167(3) 0.0842(13) Uani 1 1 d . . .
H27A H -0.0747 1.2640 -0.5180 0.101 Uiso 1 1 calc R . .
H27B H -0.0271 1.3326 -0.5682 0.101 Uiso 1 1 calc R . .
C28 C -0.0727(7) 1.2090(4) -0.3153(4) 0.112(2) Uani 1 1 d . . .
H28A H -0.0871 1.1762 -0.3619 0.135 Uiso 1 1 calc R . .
H28B H -0.1351 1.2500 -0.3219 0.135 Uiso 1 1 calc R . .
C29 C -0.0946(14) 1.1707(7) -0.2382(8) 0.186(5) Uani 1 1 d . . .
H29A H -0.1520 1.1999 -0.2036 0.223 Uiso 1 1 calc R . .
H29B H -0.1403 1.1244 -0.2493 0.223 Uiso 1 1 calc R . .
C30 C 0.0253(16) 1.1593(6) -0.2005(6) 0.180(5) Uani 1 1 d . . .
H30A H 0.0444 1.1072 -0.1985 0.216 Uiso 1 1 calc R . .
H30B H 0.0242 1.1774 -0.1444 0.216 Uiso 1 1 calc R . .
C31 C 0.1314(8) 1.1967(3) -0.2446(3) 0.110(2) Uani 1 1 d . . .
H31A H 0.1801 1.2312 -0.2088 0.132 Uiso 1 1 calc R . .
H31B H 0.1965 1.1618 -0.2653 0.132 Uiso 1 1 calc R . .
C42 C -0.6774(3) 0.61083(18) -0.4944(2) 0.0485(8) Uani 1 1 d . . .
C45 C -0.6637(5) 0.4808(2) -0.5153(3) 0.0681(11) Uani 1 1 d . . .
H45A H -0.7050 0.4829 -0.4614 0.082 Uiso 1 1 calc R A .
C46 C -0.7605(5) 0.4410(3) -0.5701(4) 0.0901(16) Uani 1 1 d . A .
H46A H -0.8489 0.4638 -0.5692 0.135 Uiso 1 1 calc R . .
H46B H -0.7672 0.3912 -0.5517 0.135 Uiso 1 1 calc R . .
H46C H -0.7287 0.4419 -0.6253 0.135 Uiso 1 1 calc R . .
C47 C -0.5354(7) 0.4400(3) -0.5033(4) 0.108(2) Uani 1 1 d . A .
H47A H -0.4807 0.4619 -0.4594 0.162 Uiso 1 1 calc R . .
H47B H -0.4860 0.4412 -0.5532 0.162 Uiso 1 1 calc R . .
H47C H -0.5554 0.3902 -0.4894 0.162 Uiso 1 1 calc R . .
C48 C -0.5817(5) 0.5655(2) -0.6187(3) 0.0731(12) Uani 1 1 d . . .
H48A H -0.5677 0.5164 -0.6408 0.088 Uiso 1 1 calc R A .
C49 C -0.4403(7) 0.5978(4) -0.6045(6) 0.150(4) Uani 1 1 d . A .
H49A H -0.3822 0.5631 -0.5758 0.225 Uiso 1 1 calc R . .
H49B H -0.4462 0.6416 -0.5722 0.225 Uiso 1 1 calc R . .
H49C H -0.4026 0.6093 -0.6567 0.225 Uiso 1 1 calc R . .
C50 C -0.6783(9) 0.6027(3) -0.6784(3) 0.122(3) Uani 1 1 d . A .
H50A H -0.7678 0.5814 -0.6751 0.183 Uiso 1 1 calc R . .
H50B H -0.6468 0.5968 -0.7332 0.183 Uiso 1 1 calc R . .
H50C H -0.6827 0.6539 -0.6653 0.183 Uiso 1 1 calc R . .
C51 C -0.3589(6) 0.7720(4) -0.4711(5) 0.119(2) Uani 1 1 d . . .
H51A H -0.3169 0.7662 -0.5238 0.143 Uiso 1 1 calc R . .
H51B H -0.3744 0.7239 -0.4479 0.143 Uiso 1 1 calc R . .
C52 C -0.2702(9) 0.8174(9) -0.4136(6) 0.186(5) Uani 1 1 d . . .
H52A H -0.2786 0.8019 -0.3569 0.223 Uiso 1 1 calc R . .
H52B H -0.1748 0.8146 -0.4276 0.223 Uiso 1 1 calc R . .
C53 C -0.3210(13) 0.8867(8) -0.4256(13) 0.256(9) Uani 1 1 d . . .
H53A H -0.2655 0.9126 -0.4643 0.307 Uiso 1 1 calc R . .
H53B H -0.3164 0.9132 -0.3738 0.307 Uiso 1 1 calc R . .
C54 C -0.4573(8) 0.8840(3) -0.4563(4) 0.120(2) Uani 1 1 d . . .
H54A H -0.4705 0.9166 -0.5031 0.144 Uiso 1 1 calc R . .
H54B H -0.5192 0.8985 -0.4140 0.144 Uiso 1 1 calc R . .
C55 C -0.6197(8) 0.7835(4) -0.2974(3) 0.111(2) Uani 1 1 d . . .
H55A H -0.5738 0.8296 -0.2853 0.133 Uiso 1 1 calc R . .
H55B H -0.5507 0.7465 -0.3060 0.133 Uiso 1 1 calc R . .
C56 C -0.7019(15) 0.7632(5) -0.2311(5) 0.174(5) Uani 1 1 d . . .
H56A H -0.6744 0.7899 -0.1815 0.209 Uiso 1 1 calc R . .
H56B H -0.6933 0.7112 -0.2200 0.209 Uiso 1 1 calc R . .
C57 C -0.8405(12) 0.7812(5) -0.2569(5) 0.151(4) Uani 1 1 d . . .
H57A H -0.8675 0.8276 -0.2335 0.181 Uiso 1 1 calc R . .
H57B H -0.9033 0.7436 -0.2398 0.181 Uiso 1 1 calc R . .
C58 C -0.8403(6) 0.7858(3) -0.3477(4) 0.107(2) Uani 1 1 d . . .
H58A H -0.8827 0.7426 -0.3724 0.128 Uiso 1 1 calc R . .
H58B H -0.8908 0.8286 -0.3671 0.128 Uiso 1 1 calc R . .
C59 C -0.8993(6) 0.7865(3) -0.5871(5) 0.111(2) Uani 1 1 d . . .
H59A H -0.9403 0.7490 -0.5538 0.134 Uiso 1 1 calc R . .
H59B H -0.8668 0.7637 -0.6366 0.134 Uiso 1 1 calc R . .
C60 C -0.9983(8) 0.8415(4) -0.6086(6) 0.131(3) Uani 1 1 d . . .
H60A H -1.0113 0.8451 -0.6680 0.158 Uiso 1 1 calc R . .
H60B H -1.0856 0.8300 -0.5854 0.158 Uiso 1 1 calc R . .
C61 C -0.9473(9) 0.9063(4) -0.5764(6) 0.167(4) Uani 1 1 d . . .
H61A H -1.0051 0.9233 -0.5332 0.200 Uiso 1 1 calc R . .
H61B H -0.9473 0.9433 -0.6193 0.200 Uiso 1 1 calc R . .
C62 C -0.8109(7) 0.8954(2) -0.5436(4) 0.0959(17) Uani 1 1 d . . .
H62A H -0.7453 0.9192 -0.5779 0.115 Uiso 1 1 calc R . .
H62B H -0.8008 0.9151 -0.4882 0.115 Uiso 1 1 calc R . .
C36A C -1.0705(8) 0.5891(3) -0.3276(4) 0.137(6) Uani 0.619(8) 1 d PG A 2
H36A H -1.1094 0.5820 -0.2769 0.165 Uiso 0.619(8) 1 calc PR A 2
C37A C -1.1521(6) 0.6015(3) -0.3962(5) 0.147(6) Uani 0.619(8) 1 d PG A 2
H37A H -1.2469 0.6029 -0.3923 0.176 Uiso 0.619(8) 1 calc PR A 2
C38A C -1.0951(5) 0.6119(3) -0.4705(4) 0.111(4) Uani 0.619(8) 1 d PG A 2
H38A H -1.1510 0.6203 -0.5173 0.133 Uiso 0.619(8) 1 calc PR A 2
C39A C -0.9565(5) 0.6098(3) -0.4761(3) 0.075(5) Uani 0.619(8) 1 d PG A 2
H39A H -0.9175 0.6169 -0.5268 0.090 Uiso 0.619(8) 1 calc PR A 2
C40A C -0.8748(5) 0.5974(2) -0.4075(3) 0.080(4) Uani 0.619(8) 1 d PG A 2
C41A C -0.9318(7) 0.5870(2) -0.3332(3) 0.087(4) Uani 0.619(8) 1 d PG A 2
C35A C -0.8501(10) 0.5746(3) -0.2646(3) 0.112(6) Uani 0.619(8) 1 d PG A 2
H35A H -0.8891 0.5675 -0.2139 0.134 Uiso 0.619(8) 1 calc PR A 2
C34A C -0.7114(9) 0.5726(3) -0.2703(3) 0.115(5) Uani 0.619(8) 1 d PG A 2
H34A H -0.6556 0.5641 -0.2234 0.138 Uiso 0.619(8) 1 calc PR A 2
C33A C -0.6545(7) 0.5829(4) -0.3445(4) 0.093(4) Uani 0.619(8) 1 d PG A 2
C32A C -0.7361(5) 0.5953(4) -0.4131(3) 0.057(3) Uani 0.619(8) 1 d PG A 2
C42A C -0.5097(14) 0.5892(6) -0.3471(9) 0.118(6) Uani 0.619(8) 1 d P A 2
H42A H -0.4909 0.6382 -0.3667 0.142 Uiso 0.619(8) 1 calc PR A 2
H42B H -0.4812 0.5557 -0.3896 0.142 Uiso 0.619(8) 1 calc PR A 2
C43A C -0.414(2) 0.5764(8) -0.2726(12) 0.208(11) Uani 0.619(8) 1 d P A 2
H43A H -0.3209 0.5793 -0.2887 0.311 Uiso 0.619(8) 1 calc PR A 2
H43B H -0.4311 0.5288 -0.2501 0.311 Uiso 0.619(8) 1 calc PR A 2
H43C H -0.4302 0.6130 -0.2317 0.311 Uiso 0.619(8) 1 calc PR A 2
C35B C -0.9344(6) 0.5763(5) -0.2978(5) 0.068(5) Uani 0.381(8) 1 d PGU A 3
H35B H -0.9911 0.5684 -0.2540 0.082 Uiso 0.381(8) 1 calc PR A 3
C34B C -0.9901(6) 0.5906(5) -0.3744(6) 0.078(5) Uani 0.381(8) 1 d PG A 3
H34B H -1.0848 0.5926 -0.3829 0.094 Uiso 0.381(8) 1 calc PR A 3
C33B C -0.9071(8) 0.6021(6) -0.4385(5) 0.080(8) Uani 0.381(8) 1 d PG A 3
C32B C -0.7684(7) 0.5992(6) -0.4260(4) 0.056(4) Uani 0.381(8) 1 d PG A 3
C40B C -0.7128(6) 0.5849(4) -0.3494(3) 0.080(6) Uani 0.381(8) 1 d PG A 3
C41B C -0.7958(6) 0.5734(3) -0.2853(4) 0.056(4) Uani 0.381(8) 1 d PG A 3
C36B C -0.7401(8) 0.5590(4) -0.2087(4) 0.081(4) Uani 0.381(8) 1 d PG A 3
H36B H -0.7968 0.5512 -0.1649 0.098 Uiso 0.381(8) 1 calc PR A 3
C37B C -0.6015(9) 0.5562(4) -0.1962(4) 0.088(4) Uani 0.381(8) 1 d PG A 3
H37B H -0.5634 0.5464 -0.1439 0.106 Uiso 0.381(8) 1 calc PR A 3
C38B C -0.5185(7) 0.5677(5) -0.2604(4) 0.078(4) Uani 0.381(8) 1 d PG A 3
H38B H -0.4237 0.5657 -0.2518 0.094 Uiso 0.381(8) 1 calc PR A 3
C39B C -0.5741(6) 0.5820(5) -0.3370(4) 0.068(7) Uani 0.381(8) 1 d PG A 3
H39B H -0.5174 0.5899 -0.3808 0.081 Uiso 0.381(8) 1 calc PR A 3
C42B C -0.9746(16) 0.6054(8) -0.5187(10) 0.067(5) Uani 0.381(8) 1 d P A 3
H42C H -0.9429 0.5621 -0.5467 0.080 Uiso 0.381(8) 1 calc PR A 3
H42D H -0.9318 0.6465 -0.5454 0.080 Uiso 0.381(8) 1 calc PR A 3
C43B C -1.1233(12) 0.6113(8) -0.5449(11) 0.089(4) Uani 0.381(8) 1 d P A 3
H43D H -1.1315 0.6283 -0.6008 0.134 Uiso 0.381(8) 1 calc PR A 3
H43E H -1.1678 0.6452 -0.5096 0.134 Uiso 0.381(8) 1 calc PR A 3
H43F H -1.1657 0.5641 -0.5411 0.134 Uiso 0.381(8) 1 calc PR A 3

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N1 0.0598(18) 0.0383(15) 0.0591(18) -0.0063(13) 0.0135(15) -0.0029(13)
Li1 0.073(4) 0.048(3) 0.057(3) -0.001(3) 0.009(3) 0.005(3)
O1 0.0727(17) 0.0406(13) 0.0686(16) -0.0086(12) 0.0161(13) 0.0014(12)
C1 0.085(3) 0.0375(18) 0.054(2) -0.0017(16) 0.006(2) 0.0101(18)
O2 0.090(2) 0.0626(17) 0.0747(18) -0.0161(15) -0.0098(16) -0.0008(15)
Li2 0.068(4) 0.053(3) 0.055(3) -0.010(3) 0.005(3) 0.000(3)
N2 0.0487(16) 0.0446(15) 0.0526(16) -0.0061(13) 0.0008(13) 0.0041(13)
C2 0.080(3) 0.048(2) 0.089(3) 0.004(2) 0.036(3) -0.003(2)
O3 0.0722(17) 0.0596(16) 0.0693(17) -0.0076(13) 0.0004(14) 0.0130(13)
C3 0.100(4) 0.060(3) 0.108(4) 0.016(3) 0.025(3) 0.007(3)
O4 0.114(3) 0.077(2) 0.0650(18) 0.0078(15) 0.0263(18) -0.0112(19)
C4 0.104(4) 0.068(3) 0.100(4) 0.003(3) 0.033(3) 0.002(3)
O5 0.0772(17) 0.0412(14) 0.0724(16) -0.0031(12) 0.0147(14) -0.0052(12)
C5 0.137(6) 0.084(4) 0.110(4) -0.009(3) -0.009(4) 0.008(4)
O6 0.089(2) 0.0683(19) 0.083(2) -0.0077(15) 0.0029(17) -0.0218(16)
C6 0.166(7) 0.094(4) 0.129(6) 0.013(4) -0.051(5) 0.014(5)
O7 0.101(2) 0.083(2) 0.0635(18) -0.0147(15) 0.0258(18) -0.0068(17)
C7 0.147(6) 0.085(4) 0.115(5) -0.006(4) -0.041(4) 0.016(4)
O8 0.096(2) 0.0446(15) 0.089(2) -0.0032(14) -0.0129(17) -0.0002(15)
C8 0.122(4) 0.058(3) 0.076(3) -0.014(2) -0.022(3) 0.022(3)
C9 0.097(3) 0.050(2) 0.063(2) -0.0141(19) -0.009(2) 0.011(2)
C10 0.147(5) 0.046(2) 0.042(2) 0.0047(17) -0.004(3) 0.033(3)
C11 0.056(2) 0.045(2) 0.055(2) -0.0032(16) -0.0002(18) 0.0034(15)
C12 0.064(3) 0.059(3) 0.126(4) 0.024(3) 0.010(3) 0.004(2)
C13 0.091(4) 0.088(4) 0.218(9) 0.021(5) 0.025(5) -0.008(3)
C14 0.086(3) 0.0384(18) 0.067(2) -0.0132(17) 0.018(2) -0.0062(18)
C15 0.102(4) 0.072(3) 0.085(3) -0.029(3) 0.002(3) -0.011(3)
C16 0.093(3) 0.067(3) 0.102(4) -0.026(3) 0.004(3) 0.020(2)
C17 0.080(3) 0.047(2) 0.070(2) -0.0069(18) 0.023(2) -0.009(2)
C18 0.097(3) 0.065(3) 0.114(4) -0.033(3) 0.036(3) -0.031(3)
C19 0.129(4) 0.059(3) 0.083(3) 0.013(2) 0.030(3) 0.007(3)
C20 0.096(4) 0.077(3) 0.099(4) -0.006(3) -0.014(3) 0.009(3)
C21 0.129(5) 0.128(6) 0.127(5) -0.026(5) -0.040(5) 0.011(4)
C22 0.213(11) 0.264(14) 0.242(12) -0.178(12) -0.124(10) 0.068(10)
C23 0.127(4) 0.083(3) 0.076(3) -0.028(3) -0.011(3) 0.002(3)
C24 0.097(4) 0.067(3) 0.097(3) -0.015(3) 0.012(3) 0.007(3)
C25 0.095(4) 0.117(5) 0.190(8) -0.036(5) -0.006(5) 0.041(4)
C26 0.109(5) 0.186(8) 0.190(8) -0.074(7) -0.045(6) 0.056(5)
C27 0.083(3) 0.086(3) 0.083(3) -0.020(3) -0.008(3) 0.012(3)
C28 0.132(5) 0.098(4) 0.110(4) 0.004(3) 0.054(4) -0.021(4)
C29 0.213(12) 0.174(9) 0.177(11) 0.061(8) 0.097(10) -0.016(9)
C30 0.296(16) 0.145(8) 0.102(6) 0.044(5) 0.042(8) -0.058(10)
C31 0.176(6) 0.078(3) 0.076(3) 0.021(3) 0.011(4) 0.007(4)
C42 0.0451(19) 0.0406(19) 0.059(2) -0.0048(16) -0.0032(17) -0.0003(14)
C45 0.091(3) 0.051(2) 0.064(2) -0.0069(19) 0.023(2) 0.002(2)
C46 0.085(3) 0.059(3) 0.127(5) -0.027(3) 0.018(3) -0.014(2)
C47 0.144(5) 0.062(3) 0.115(4) -0.015(3) -0.028(4) 0.040(3)
C48 0.088(3) 0.062(2) 0.072(3) -0.013(2) 0.034(2) -0.003(2)
C49 0.102(5) 0.135(6) 0.222(9) -0.062(6) 0.109(6) -0.045(4)
C50 0.224(8) 0.088(4) 0.054(3) 0.011(3) 0.009(4) 0.034(4)
C51 0.078(4) 0.133(6) 0.146(6) 0.001(4) -0.003(4) -0.007(4)
C52 0.094(5) 0.329(17) 0.132(6) 0.019(9) -0.019(5) -0.051(8)
C53 0.147(10) 0.195(13) 0.42(3) -0.085(15) -0.064(13) -0.030(9)
C54 0.156(6) 0.086(4) 0.118(5) -0.014(3) -0.001(4) -0.060(4)
C55 0.158(6) 0.110(4) 0.064(3) -0.004(3) -0.002(4) -0.007(4)
C56 0.315(15) 0.125(7) 0.087(5) 0.001(4) 0.063(7) 0.030(8)
C57 0.225(10) 0.106(5) 0.131(7) -0.019(5) 0.107(7) -0.008(6)
C58 0.115(5) 0.085(4) 0.124(5) -0.018(3) 0.055(4) -0.003(3)
C59 0.110(4) 0.057(3) 0.164(6) -0.013(3) -0.041(4) 0.001(3)
C60 0.124(5) 0.095(5) 0.173(7) 0.003(5) -0.028(5) 0.018(4)
C61 0.209(9) 0.073(4) 0.210(9) -0.040(5) -0.108(8) 0.058(5)
C62 0.136(5) 0.041(2) 0.110(4) -0.001(2) -0.015(4) 0.001(3)
C36A 0.194(15) 0.068(6) 0.157(12) 0.011(7) 0.096(12) -0.012(8)
C37A 0.109(9) 0.095(8) 0.245(17) 0.014(9) 0.113(11) 0.006(6)
C38A 0.075(6) 0.092(7) 0.170(12) 0.031(7) 0.051(7) 0.008(5)
C39A 0.079(9) 0.058(6) 0.089(11) -0.030(7) 0.026(9) -0.019(5)
C40A 0.127(9) 0.036(4) 0.078(7) 0.002(4) 0.028(6) 0.018(5)
C41A 0.153(13) 0.043(4) 0.071(8) 0.002(4) 0.059(8) 0.004(5)
C35A 0.231(19) 0.064(5) 0.042(5) 0.000(4) 0.026(9) 0.002(8)
C34A 0.223(16) 0.060(5) 0.059(6) -0.007(4) -0.033(8) 0.028(8)
C33A 0.191(16) 0.043(6) 0.044(7) -0.013(4) -0.011(7) -0.005(7)
C32A 0.075(5) 0.034(4) 0.064(6) -0.004(4) 0.019(5) 0.002(4)
C42A 0.147(12) 0.061(6) 0.137(12) -0.004(6) -0.104(10) -0.015(7)
C43A 0.28(2) 0.117(10) 0.213(18) 0.001(10) -0.200(19) -0.007(12)
C35B 0.087(8) 0.073(7) 0.048(8) -0.017(6) 0.049(6) -0.011(6)
C34B 0.051(8) 0.077(9) 0.112(13) -0.011(8) 0.045(8) 0.001(6)
C33B 0.107(16) 0.055(10) 0.085(17) -0.010(7) 0.068(15) -0.032(10)
C32B 0.063(8) 0.049(9) 0.059(8) -0.012(7) 0.021(7) 0.021(7)
C40B 0.107(12) 0.056(10) 0.081(15) 0.002(9) 0.047(11) 0.014(7)
C41B 0.068(8) 0.057(7) 0.045(8) -0.013(6) 0.031(7) -0.010(6)
C36B 0.115(11) 0.055(7) 0.076(9) -0.011(6) 0.028(8) -0.016(7)
C37B 0.127(12) 0.088(9) 0.048(6) -0.007(6) -0.003(7) -0.011(8)
C38B 0.081(8) 0.093(9) 0.057(7) -0.019(6) -0.029(7) -0.011(7)
C39B 0.080(13) 0.071(10) 0.053(10) -0.037(8) 0.025(10) -0.047(10)
C42B 0.046(6) 0.042(6) 0.111(14) -0.031(8) -0.007(8) 0.004(5)
C43B 0.053(7) 0.100(10) 0.118(12) 0.009(9) 0.028(8) 0.003(6)

_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 C11 1.343(5) . ?
N1 C14 1.481(5) . ?
N1 C17 1.485(5) . ?
Li1 O1 1.861(7) . ?
Li1 O3 1.941(7) . ?
Li1 O4 1.963(7) . ?
Li1 O2 1.970(7) . ?
O1 C11 1.248(4) . ?
C1 C9 1.381(6) . ?
C1 C2 1.456(6) . ?
C1 C11 1.501(5) . ?
O2 C23 1.409(5) . ?
O2 C20 1.453(6) . ?
Li2 O5 1.849(7) . ?
Li2 O7 1.932(7) . ?
Li2 O8 1.948(7) . ?
Li2 O6 1.962(7) . ?
N2 C42 1.337(4) . ?
N2 C45 1.463(5) . ?
N2 C48 1.475(5) . ?
C2 C12 1.353(7) . ?
C2 C3 1.456(7) . ?
O3 C24 1.425(5) . ?
O3 C27 1.435(6) . ?
C3 C4 1.325(8) . ?
O4 C28 1.418(7) . ?
O4 C31 1.430(7) . ?
C4 C10 1.389(8) . ?
O5 C42 1.243(4) . ?
C5 C10 1.322(8) . ?
C5 C6 1.382(10) . ?
O6 C51 1.426(7) . ?
O6 C54 1.440(6) . ?
C6 C7 1.449(11) . ?
O7 C58 1.398(7) . ?
O7 C55 1.430(7) . ?
C7 C8 1.400(8) . ?
O8 C59 1.424(6) . ?
O8 C62 1.431(5) . ?
C8 C9 1.395(7) . ?
C9 C10 1.487(7) . ?
C12 C13 1.506(8) . ?
C14 C15 1.505(7) . ?
C14 C16 1.507(7) . ?
C17 C18 1.513(6) . ?
C17 C19 1.536(7) . ?
C20 C21 1.440(8) . ?
C21 C22 1.425(12) . ?
C22 C23 1.482(11) . ?
C24 C25 1.455(8) . ?
C25 C26 1.482(10) . ?
C26 C27 1.483(9) . ?
C28 C29 1.488(11) . ?
C29 C30 1.343(15) . ?
C30 C31 1.484(13) . ?
C42 C32B 1.496(8) . ?
C42 C32A 1.518(6) . ?
C45 C47 1.495(7) . ?
C45 C46 1.495(7) . ?
C48 C50 1.519(8) . ?
C48 C49 1.541(8) . ?
C51 C52 1.529(12) . ?
C52 C53 1.399(16) . ?
C53 C54 1.432(14) . ?
C55 C56 1.449(11) . ?
C56 C57 1.469(14) . ?
C57 C58 1.506(10) . ?
C59 C60 1.457(8) . ?
C60 C61 1.407(10) . ?
C61 C62 1.458(9) . ?
C36A C37A 1.3900 . ?
C36A C41A 1.3900 . ?
C37A C38A 1.3900 . ?
C38A C39A 1.3900 . ?
C39A C40A 1.3900 . ?
C40A C41A 1.3900 . ?
C40A C32A 1.3900 . ?
C41A C35A 1.3900 . ?
C35A C34A 1.3900 . ?
C34A C33A 1.3900 . ?
C33A C32A 1.3900 . ?
C33A C42A 1.450(16) . ?
C42A C43A 1.546(15) . ?
C35B C34B 1.3900 . ?
C35B C41B 1.3900 . ?
C34B C33B 1.3900 . ?
C33B C32B 1.3900 . ?
C33B C42B 1.465(17) . ?
C32B C40B 1.3900 . ?
C40B C41B 1.3900 . ?
C40B C39B 1.3900 . ?
C41B C36B 1.3900 . ?
C36B C37B 1.3900 . ?
C37B C38B 1.3900 . ?
C38B C39B 1.3900 . ?
C42B C43B 1.53(2) . ?

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
C11 N1 C14 122.1(3) . . ?
C11 N1 C17 121.3(3) . . ?
C14 N1 C17 116.6(3) . . ?
O1 Li1 O3 107.0(3) . . ?
O1 Li1 O4 128.5(4) . . ?
O3 Li1 O4 102.5(3) . . ?
O1 Li1 O2 104.0(3) . . ?
O3 Li1 O2 113.1(3) . . ?
O4 Li1 O2 101.8(3) . . ?
C11 O1 Li1 137.9(3) . . ?
C9 C1 C2 122.7(4) . . ?
C9 C1 C11 120.6(4) . . ?
C2 C1 C11 116.3(3) . . ?
C23 O2 C20 108.4(4) . . ?
C23 O2 Li1 127.7(4) . . ?
C20 O2 Li1 121.0(3) . . ?
O5 Li2 O7 124.4(4) . . ?
O5 Li2 O8 107.9(3) . . ?
O7 Li2 O8 102.7(3) . . ?
O5 Li2 O6 110.5(3) . . ?
O7 Li2 O6 100.3(3) . . ?
O8 Li2 O6 110.3(4) . . ?
C42 N2 C45 122.3(3) . . ?
C42 N2 C48 121.6(3) . . ?
C45 N2 C48 116.1(3) . . ?
C12 C2 C3 120.8(5) . . ?
C12 C2 C1 124.7(4) . . ?
C3 C2 C1 114.5(5) . . ?
C24 O3 C27 108.9(3) . . ?
C24 O3 Li1 128.9(3) . . ?
C27 O3 Li1 120.4(3) . . ?
C4 C3 C2 123.3(5) . . ?
C28 O4 C31 108.9(4) . . ?
C28 O4 Li1 122.6(4) . . ?
C31 O4 Li1 123.0(4) . . ?
C3 C4 C10 122.9(5) . . ?
C42 O5 Li2 139.7(3) . . ?
C10 C5 C6 122.4(7) . . ?
C51 O6 C54 108.4(5) . . ?
C51 O6 Li2 123.4(4) . . ?
C54 O6 Li2 122.7(4) . . ?
C5 C6 C7 119.6(6) . . ?
C58 O7 C55 110.2(5) . . ?
C58 O7 Li2 118.7(4) . . ?
C55 O7 Li2 125.5(4) . . ?
C8 C7 C6 119.4(7) . . ?
C59 O8 C62 108.5(4) . . ?
C59 O8 Li2 123.2(3) . . ?
C62 O8 Li2 127.3(3) . . ?
C9 C8 C7 119.9(6) . . ?
C1 C9 C8 122.6(5) . . ?
C1 C9 C10 118.6(5) . . ?
C8 C9 C10 118.8(4) . . ?
C5 C10 C4 122.2(6) . . ?
C5 C10 C9 119.9(6) . . ?
C4 C10 C9 117.9(4) . . ?
O1 C11 N1 119.3(3) . . ?
O1 C11 C1 120.2(3) . . ?
N1 C11 C1 120.5(3) . . ?
C2 C12 C13 125.1(5) . . ?
N1 C14 C15 111.5(4) . . ?
N1 C14 C16 112.0(3) . . ?
C15 C14 C16 111.9(4) . . ?
N1 C17 C18 111.6(4) . . ?
N1 C17 C19 111.6(4) . . ?
C18 C17 C19 113.5(4) . . ?
C21 C20 O2 107.9(5) . . ?
C22 C21 C20 105.4(6) . . ?
C21 C22 C23 107.5(6) . . ?
O2 C23 C22 105.7(5) . . ?
O3 C24 C25 107.6(5) . . ?
C24 C25 C26 107.6(5) . . ?
C25 C26 C27 104.7(6) . . ?
O3 C27 C26 106.3(5) . . ?
O4 C28 C29 105.7(8) . . ?
C30 C29 C28 108.4(9) . . ?
C29 C30 C31 109.6(8) . . ?
O4 C31 C30 105.4(8) . . ?
O5 C42 N2 120.4(3) . . ?
O5 C42 C32B 118.8(5) . . ?
N2 C42 C32B 119.6(5) . . ?
O5 C42 C32A 121.3(4) . . ?
N2 C42 C32A 118.1(4) . . ?
C32B C42 C32A 14.7(3) . . ?
N2 C45 C47 112.9(4) . . ?
N2 C45 C46 113.4(4) . . ?
C47 C45 C46 110.8(4) . . ?
N2 C48 C50 111.2(4) . . ?
N2 C48 C49 109.0(5) . . ?
C50 C48 C49 118.1(6) . . ?
O6 C51 C52 104.9(8) . . ?
C53 C52 C51 103.1(9) . . ?
C52 C53 C54 110.5(9) . . ?
C53 C54 O6 106.2(8) . . ?
O7 C55 C56 107.8(8) . . ?
C55 C56 C57 105.9(8) . . ?
C56 C57 C58 105.3(6) . . ?
O7 C58 C57 106.7(7) . . ?
O8 C59 C60 108.5(5) . . ?
C61 C60 C59 106.3(6) . . ?
C60 C61 C62 109.8(5) . . ?
O8 C62 C61 105.8(4) . . ?
C37A C36A C41A 120.0 . . ?
C36A C37A C38A 120.0 . . ?
C39A C38A C37A 120.0 . . ?
C38A C39A C40A 120.0 . . ?
C39A C40A C41A 120.0 . . ?
C39A C40A C32A 120.0 . . ?
C41A C40A C32A 120.0 . . ?
C35A C41A C40A 120.0 . . ?
C35A C41A C36A 120.0 . . ?
C40A C41A C36A 120.0 . . ?
C41A C35A C34A 120.0 . . ?
C33A C34A C35A 120.0 . . ?
C32A C33A C34A 120.0 . . ?
C32A C33A C42A 120.8(7) . . ?
C34A C33A C42A 118.8(7) . . ?
C33A C32A C40A 120.0 . . ?
C33A C32A C42 121.5(3) . . ?
C40A C32A C42 118.4(3) . . ?
C33A C42A C43A 123.0(14) . . ?
C34B C35B C41B 120.0 . . ?
C35B C34B C33B 120.0 . . ?
C34B C33B C32B 120.0 . . ?
C34B C33B C42B 115.7(9) . . ?
C32B C33B C42B 123.6(9) . . ?
C40B C32B C33B 120.0 . . ?
C40B C32B C42 119.1(4) . . ?
C33B C32B C42 120.9(4) . . ?
C41B C40B C32B 120.0 . . ?
C41B C40B C39B 120.0 . . ?
C32B C40B C39B 120.0 . . ?
C36B C41B C40B 120.0 . . ?
C36B C41B C35B 120.0 . . ?
C40B C41B C35B 120.0 . . ?
C37B C36B C41B 120.0 . . ?
C36B C37B C38B 120.0 . . ?
C39B C38B C37B 120.0 . . ?
C38B C39B C40B 120.0 . . ?
C33B C42B C43B 131.5(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Li1 O1 C11 -124.4(4) . . . . ?
O4 Li1 O1 C11 -2.2(8) . . . . ?
O2 Li1 O1 C11 115.7(5) . . . . ?
O1 Li1 O2 C23 161.8(4) . . . . ?
O3 Li1 O2 C23 46.1(6) . . . . ?
O4 Li1 O2 C23 -63.2(5) . . . . ?
O1 Li1 O2 C20 -39.7(5) . . . . ?
O3 Li1 O2 C20 -155.4(4) . . . . ?
O4 Li1 O2 C20 95.2(4) . . . . ?
C9 C1 C2 C12 -178.3(4) . . . . ?
C11 C1 C2 C12 9.1(6) . . . . ?
C9 C1 C2 C3 0.9(6) . . . . ?
C11 C1 C2 C3 -171.7(4) . . . . ?
O1 Li1 O3 C24 -157.7(4) . . . . ?
O4 Li1 O3 C24 65.0(5) . . . . ?
O2 Li1 O3 C24 -43.8(6) . . . . ?
O1 Li1 O3 C27 39.4(5) . . . . ?
O4 Li1 O3 C27 -97.8(4) . . . . ?
O2 Li1 O3 C27 153.3(4) . . . . ?
C12 C2 C3 C4 178.1(5) . . . . ?
C1 C2 C3 C4 -1.2(7) . . . . ?
O1 Li1 O4 C28 -77.5(6) . . . . ?
O3 Li1 O4 C28 46.4(5) . . . . ?
O2 Li1 O4 C28 163.7(4) . . . . ?
O1 Li1 O4 C31 73.2(6) . . . . ?
O3 Li1 O4 C31 -162.8(4) . . . . ?
O2 Li1 O4 C31 -45.6(5) . . . . ?
C2 C3 C4 C10 0.8(8) . . . . ?
O7 Li2 O5 C42 2.8(8) . . . . ?
O8 Li2 O5 C42 -117.3(5) . . . . ?
O6 Li2 O5 C42 122.1(5) . . . . ?
O5 Li2 O6 C51 -31.6(6) . . . . ?
O7 Li2 O6 C51 101.4(5) . . . . ?
O8 Li2 O6 C51 -150.8(5) . . . . ?
O5 Li2 O6 C54 177.5(4) . . . . ?
O7 Li2 O6 C54 -49.5(6) . . . . ?
O8 Li2 O6 C54 58.2(5) . . . . ?
C10 C5 C6 C7 -0.7(11) . . . . ?
O5 Li2 O7 C58 -73.6(6) . . . . ?
O8 Li2 O7 C58 48.9(5) . . . . ?
O6 Li2 O7 C58 162.6(4) . . . . ?
O5 Li2 O7 C55 77.3(6) . . . . ?
O8 Li2 O7 C55 -160.3(4) . . . . ?
O6 Li2 O7 C55 -46.6(6) . . . . ?
C5 C6 C7 C8 1.4(10) . . . . ?
O5 Li2 O8 C59 24.9(6) . . . . ?
O7 Li2 O8 C59 -108.1(5) . . . . ?
O6 Li2 O8 C59 145.7(5) . . . . ?
O5 Li2 O8 C62 -168.3(4) . . . . ?
O7 Li2 O8 C62 58.7(6) . . . . ?
O6 Li2 O8 C62 -47.5(6) . . . . ?
C6 C7 C8 C9 -0.1(8) . . . . ?
C2 C1 C9 C8 -179.8(4) . . . . ?
C11 C1 C9 C8 -7.5(6) . . . . ?
C2 C1 C9 C10 -0.3(6) . . . . ?
C11 C1 C9 C10 172.0(3) . . . . ?
C7 C8 C9 C1 177.6(4) . . . . ?
C7 C8 C9 C10 -1.9(6) . . . . ?
C6 C5 C10 C4 -177.9(6) . . . . ?
C6 C5 C10 C9 -1.4(8) . . . . ?
C3 C4 C10 C5 176.5(5) . . . . ?
C3 C4 C10 C9 -0.1(7) . . . . ?
C1 C9 C10 C5 -176.9(4) . . . . ?
C8 C9 C10 C5 2.7(6) . . . . ?
C1 C9 C10 C4 -0.1(6) . . . . ?
C8 C9 C10 C4 179.4(4) . . . . ?
Li1 O1 C11 N1 -178.1(4) . . . . ?
Li1 O1 C11 C1 2.8(7) . . . . ?
C14 N1 C11 O1 -177.9(3) . . . . ?
C17 N1 C11 O1 0.4(5) . . . . ?
C14 N1 C11 C1 1.1(5) . . . . ?
C17 N1 C11 C1 179.5(4) . . . . ?
C9 C1 C11 O1 -90.3(5) . . . . ?
C2 C1 C11 O1 82.5(5) . . . . ?
C9 C1 C11 N1 90.7(4) . . . . ?
C2 C1 C11 N1 -96.5(4) . . . . ?
C3 C2 C12 C13 1.8(9) . . . . ?
C1 C2 C12 C13 -179.0(5) . . . . ?
C11 N1 C14 C15 117.8(4) . . . . ?
C17 N1 C14 C15 -60.6(5) . . . . ?
C11 N1 C14 C16 -115.9(4) . . . . ?
C17 N1 C14 C16 65.7(5) . . . . ?
C11 N1 C17 C18 62.5(5) . . . . ?
C14 N1 C17 C18 -119.0(4) . . . . ?
C11 N1 C17 C19 -65.6(5) . . . . ?
C14 N1 C17 C19 112.9(4) . . . . ?
C23 O2 C20 C21 -5.9(7) . . . . ?
Li1 O2 C20 C21 -168.0(5) . . . . ?
O2 C20 C21 C22 18.1(10) . . . . ?
C20 C21 C22 C23 -23.3(13) . . . . ?
C20 O2 C23 C22 -8.3(9) . . . . ?
Li1 O2 C23 C22 152.2(8) . . . . ?
C21 C22 C23 O2 19.9(13) . . . . ?
C27 O3 C24 C25 12.2(6) . . . . ?
Li1 O3 C24 C25 -152.2(5) . . . . ?
O3 C24 C25 C26 2.0(9) . . . . ?
C24 C25 C26 C27 -14.6(11) . . . . ?
C24 O3 C27 C26 -21.5(7) . . . . ?
Li1 O3 C27 C26 144.5(6) . . . . ?
C25 C26 C27 O3 21.9(10) . . . . ?
C31 O4 C28 C29 14.5(8) . . . . ?
Li1 O4 C28 C29 168.8(6) . . . . ?
O4 C28 C29 C30 -13.3(13) . . . . ?
C28 C29 C30 C31 6.9(15) . . . . ?
C28 O4 C31 C30 -10.5(8) . . . . ?
Li1 O4 C31 C30 -164.7(6) . . . . ?
C29 C30 C31 O4 2.0(13) . . . . ?
Li2 O5 C42 N2 -170.9(4) . . . . ?
Li2 O5 C42 C32B 21.5(7) . . . . ?
Li2 O5 C42 C32A 4.7(7) . . . . ?
C45 N2 C42 O5 177.8(4) . . . . ?
C48 N2 C42 O5 -2.6(5) . . . . ?
C45 N2 C42 C32B -14.7(6) . . . . ?
C48 N2 C42 C32B 164.9(4) . . . . ?
C45 N2 C42 C32A 2.0(5) . . . . ?
C48 N2 C42 C32A -178.4(4) . . . . ?
C42 N2 C45 C47 -116.9(4) . . . . ?
C48 N2 C45 C47 63.5(5) . . . . ?
C42 N2 C45 C46 116.1(4) . . . . ?
C48 N2 C45 C46 -63.5(5) . . . . ?
C42 N2 C48 C50 -64.1(5) . . . . ?
C45 N2 C48 C50 115.5(5) . . . . ?
C42 N2 C48 C49 67.9(5) . . . . ?
C45 N2 C48 C49 -112.5(5) . . . . ?
C54 O6 C51 C52 19.1(8) . . . . ?
Li2 O6 C51 C52 -135.4(6) . . . . ?
O6 C51 C52 C53 -25.9(12) . . . . ?
C51 C52 C53 C54 23.6(17) . . . . ?
C52 C53 C54 O6 -12.6(17) . . . . ?
C51 O6 C54 C53 -5.2(11) . . . . ?
Li2 O6 C54 C53 149.5(10) . . . . ?
C58 O7 C55 C56 8.4(7) . . . . ?
Li2 O7 C55 C56 -144.5(5) . . . . ?
O7 C55 C56 C57 -18.2(9) . . . . ?
C55 C56 C57 C58 20.5(9) . . . . ?
C55 O7 C58 C57 4.7(7) . . . . ?
Li2 O7 C58 C57 159.7(5) . . . . ?
C56 C57 C58 O7 -15.7(8) . . . . ?
C62 O8 C59 C60 -6.4(8) . . . . ?
Li2 O8 C59 C60 162.6(5) . . . . ?
O8 C59 C60 C61 -0.4(10) . . . . ?
C59 C60 C61 C62 6.9(11) . . . . ?
C59 O8 C62 C61 10.3(8) . . . . ?
Li2 O8 C62 C61 -158.1(6) . . . . ?
C60 C61 C62 O8 -10.8(10) . . . . ?
C41A C36A C37A C38A 0.0 . . . . ?
C36A C37A C38A C39A 0.0 . . . . ?
C37A C38A C39A C40A 0.0 . . . . ?
C38A C39A C40A C41A 0.0 . . . . ?
C38A C39A C40A C32A 180.0 . . . . ?
C39A C40A C41A C35A 180.0 . . . . ?
C32A C40A C41A C35A 0.0 . . . . ?
C39A C40A C41A C36A 0.0 . . . . ?
C32A C40A C41A C36A 180.0 . . . . ?
C37A C36A C41A C35A 180.0 . . . . ?
C37A C36A C41A C40A 0.0 . . . . ?
C40A C41A C35A C34A 0.0 . . . . ?
C36A C41A C35A C34A 180.0 . . . . ?
C41A C35A C34A C33A 0.0 . . . . ?
C35A C34A C33A C32A 0.0 . . . . ?
C35A C34A C33A C42A 172.6(7) . . . . ?
C34A C33A C32A C40A 0.0 . . . . ?
C42A C33A C32A C40A -172.5(8) . . . . ?
C34A C33A C32A C42 176.7(5) . . . . ?
C42A C33A C32A C42 4.2(7) . . . . ?
C39A C40A C32A C33A 180.0 . . . . ?
C41A C40A C32A C33A 0.0 . . . . ?
C39A C40A C32A C42 3.2(5) . . . . ?
C41A C40A C32A C42 -176.8(5) . . . . ?
O5 C42 C32A C33A -91.0(4) . . . . ?
N2 C42 C32A C33A 84.7(4) . . . . ?
C32B C42 C32A C33A -175(3) . . . . ?
O5 C42 C32A C40A 85.7(5) . . . . ?
N2 C42 C32A C40A -98.6(4) . . . . ?
C32B C42 C32A C40A 1(2) . . . . ?
C32A C33A C42A C43A 179.6(9) . . . . ?
C34A C33A C42A C43A 7.1(14) . . . . ?
C41B C35B C34B C33B 0.0 . . . . ?
C35B C34B C33B C32B 0.0 . . . . ?
C35B C34B C33B C42B 170.7(10) . . . . ?
C34B C33B C32B C40B 0.0 . . . . ?
C42B C33B C32B C40B -169.9(11) . . . . ?
C34B C33B C32B C42 179.5(8) . . . . ?
C42B C33B C32B C42 9.6(9) . . . . ?
O5 C42 C32B C40B -100.5(6) . . . . ?
N2 C42 C32B C40B 91.7(6) . . . . ?
C32A C42 C32B C40B 3(2) . . . . ?
O5 C42 C32B C33B 80.0(5) . . . . ?
N2 C42 C32B C33B -87.8(5) . . . . ?
C32A C42 C32B C33B -176(3) . . . . ?
C33B C32B C40B C41B 0.0 . . . . ?
C42 C32B C40B C41B -179.5(8) . . . . ?
C33B C32B C40B C39B 180.0 . . . . ?
C42 C32B C40B C39B 0.5(8) . . . . ?
C32B C40B C41B C36B 180.0 . . . . ?
C39B C40B C41B C36B 0.0 . . . . ?
C32B C40B C41B C35B 0.0 . . . . ?
C39B C40B C41B C35B 180.0 . . . . ?
C34B C35B C41B C36B 180.0 . . . . ?
C34B C35B C41B C40B 0.0 . . . . ?
C40B C41B C36B C37B 0.0 . . . . ?
C35B C41B C36B C37B 180.0 . . . . ?
C41B C36B C37B C38B 0.0 . . . . ?
C36B C37B C38B C39B 0.0 . . . . ?
C37B C38B C39B C40B 0.0 . . . . ?
C41B C40B C39B C38B 0.0 . . . . ?
C32B C40B C39B C38B 180.0 . . . . ?
C34B C33B C42B C43B 12.0(19) . . . . ?
C32B C33B C42B C43B -177.7(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.037