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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  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_srug1302

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H36 Li N5, C4 H8 O'
_chemical_formula_sum            'C22 H44 Li N5 O'
_chemical_formula_weight         401.56

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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'

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

_cell_length_a                   9.3900(3)
_cell_length_b                   14.7150(4)
_cell_length_c                   18.0296(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2491.22(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    8852
_cell_measurement_theta_min      2.9843
_cell_measurement_theta_max      28.8300

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.071
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             888
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_min  0.84168
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_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            27324
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         28.00
_reflns_number_total             5856
_reflns_number_gt                4706
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_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 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)+(0.0663P)²+0.7743P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.7(19)
_refine_ls_number_reflns         5856
_refine_ls_number_parameters     286
_refine_ls_number_restraints     121
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0588
_refine_ls_wR_factor_ref         0.1458
_refine_ls_wR_factor_gt          0.1350
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.079
_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
Li1 Li 0.0388(4) 0.3839(2) 0.1469(2) 0.0284(8) Uani 1 1 d . . .
N1 N 0.00841(18) 0.53464(11) 0.15138(9) 0.0221(4) Uani 1 1 d . . .
N2 N 0.1206(2) 0.41587(13) 0.03725(10) 0.0265(4) Uani 1 1 d . . .
N3 N -0.19754(19) 0.38575(12) 0.15337(9) 0.0248(4) Uani 1 1 d . . .
N4 N 0.2068(2) 0.44956(13) 0.25737(10) 0.0302(4) Uani 1 1 d . . .
C1 C 0.0970(3) 0.57001(16) 0.09017(12) 0.0316(5) Uani 1 1 d . . .
H1A H 0.1972 0.5734 0.1069 0.038 Uiso 1 1 calc R . .
H1B H 0.0654 0.6324 0.0779 0.038 Uiso 1 1 calc R . .
C2 C 0.0891(3) 0.51227(16) 0.02174(12) 0.0317(5) Uani 1 1 d . . .
H2A H -0.0075 0.5172 0.0001 0.038 Uiso 1 1 calc R . .
H2B H 0.1579 0.5354 -0.0153 0.038 Uiso 1 1 calc R . .
C3 C 0.0744(3) 0.36098(17) -0.02610(13) 0.0396(6) Uani 1 1 d . . .
H3A H 0.1281 0.3790 -0.0703 0.059 Uiso 1 1 calc R . .
H3B H -0.0275 0.3706 -0.0347 0.059 Uiso 1 1 calc R . .
H3C H 0.0918 0.2966 -0.0156 0.059 Uiso 1 1 calc R . .
C4 C 0.2720(3) 0.4014(2) 0.05027(14) 0.0421(6) Uani 1 1 d . . .
H4A H 0.3264 0.4236 0.0076 0.063 Uiso 1 1 calc R . .
H4B H 0.2902 0.3363 0.0571 0.063 Uiso 1 1 calc R . .
H4C H 0.3013 0.4344 0.0949 0.063 Uiso 1 1 calc R . .
C5 C -0.1441(2) 0.54872(15) 0.13766(12) 0.0278(5) Uani 1 1 d . . .
H5A H -0.1630 0.5448 0.0837 0.033 Uiso 1 1 calc R . .
H5B H -0.1717 0.6103 0.1546 0.033 Uiso 1 1 calc R . .
C6 C -0.2322(2) 0.47936(15) 0.17749(12) 0.0282(5) Uani 1 1 d . . .
H6A H -0.2155 0.4848 0.2315 0.034 Uiso 1 1 calc R . .
H6B H -0.3343 0.4915 0.1681 0.034 Uiso 1 1 calc R . .
C7 C -0.2639(3) 0.36889(17) 0.08058(13) 0.0343(5) Uani 1 1 d . . .
H7A H -0.3674 0.3763 0.0847 0.051 Uiso 1 1 calc R . .
H7B H -0.2421 0.3069 0.0644 0.051 Uiso 1 1 calc R . .
H7C H -0.2265 0.4123 0.0443 0.051 Uiso 1 1 calc R . .
C8 C -0.2502(3) 0.32088(17) 0.20760(14) 0.0391(6) Uani 1 1 d . . .
H8A H -0.3541 0.3254 0.2108 0.059 Uiso 1 1 calc R . .
H8B H -0.2084 0.3342 0.2562 0.059 Uiso 1 1 calc R . .
H8C H -0.2236 0.2592 0.1924 0.059 Uiso 1 1 calc R . .
C9 C 0.0491(3) 0.57800(15) 0.22165(12) 0.0289(5) Uani 1 1 d . . .
H9A H -0.0248 0.5643 0.2592 0.035 Uiso 1 1 calc R . .
H9B H 0.0506 0.6447 0.2143 0.035 Uiso 1 1 calc R . .
C10 C 0.1910(2) 0.54876(16) 0.25147(13) 0.0307(5) Uani 1 1 d . . .
H10A H 0.2669 0.5727 0.2187 0.037 Uiso 1 1 calc R . .
H10B H 0.2046 0.5760 0.3012 0.037 Uiso 1 1 calc R . .
C11 C 0.1192(3) 0.41212(19) 0.31574(14) 0.0401(6) Uani 1 1 d . . .
H11A H 0.1462 0.4394 0.3633 0.060 Uiso 1 1 calc R . .
H11B H 0.1331 0.3462 0.3181 0.060 Uiso 1 1 calc R . .
H11C H 0.0189 0.4254 0.3054 0.060 Uiso 1 1 calc R . .
C12 C 0.3566(3) 0.4320(2) 0.27387(16) 0.0459(7) Uani 1 1 d . . .
H12A H 0.3837 0.4643 0.3193 0.069 Uiso 1 1 calc R . .
H12B H 0.4157 0.4532 0.2326 0.069 Uiso 1 1 calc R . .
H12C H 0.3711 0.3666 0.2808 0.069 Uiso 1 1 calc R . .
N5 N 0.1020(2) 0.24984(12) 0.15393(10) 0.0295(4) Uani 1 1 d . . .
C13 C 0.2275(3) 0.21964(16) 0.18102(13) 0.0313(5) Uani 1 1 d . . .
H13A H 0.2791 0.2608 0.2115 0.038 Uiso 1 1 calc R . .
C14 C 0.2885(2) 0.13671(15) 0.16953(12) 0.0269(5) Uani 1 1 d . . .
H14A H 0.3775 0.1231 0.1919 0.032 Uiso 1 1 calc R . .
C15 C 0.2192(2) 0.06940(15) 0.12379(11) 0.0244(4) Uani 1 1 d . . .
C16 C 0.0871(2) 0.10288(15) 0.09361(11) 0.0251(4) Uani 1 1 d . . .
H16A H 0.0333 0.0648 0.0615 0.030 Uiso 1 1 calc R . .
C17 C 0.0372(3) 0.18748(15) 0.10978(12) 0.0280(5) Uani 1 1 d . . .
H17A H -0.0511 0.2045 0.0882 0.034 Uiso 1 1 calc R . .
C18 C 0.2708(3) -0.01605(16) 0.11157(13) 0.0294(5) Uani 1 1 d . . .
O1 O 0.4621(2) 0.61542(13) 0.11733(10) 0.0474(5) Uani 1 1 d U . .
C19 C 0.5040(3) 0.61033(18) 0.04238(15) 0.0456(7) Uani 1 1 d DU B .
H19A H 0.4200 0.5979 0.0107 0.055 Uiso 1 1 calc R A 1
H19B H 0.5731 0.5602 0.0356 0.055 Uiso 1 1 calc R A 1
C20 C 0.4678(12) 0.6998(5) 0.0087(4) 0.0686(17) Uani 0.456(7) 1 d PDU B 2
H20A H 0.5403 0.7183 -0.0282 0.082 Uiso 0.456(7) 1 calc PR B 2
H20B H 0.3733 0.6980 -0.0155 0.082 Uiso 0.456(7) 1 calc PR B 2
C21 C 0.4673(14) 0.7619(8) 0.0731(6) 0.079(2) Uani 0.456(7) 1 d PDU B 2
H21A H 0.3783 0.7979 0.0741 0.094 Uiso 0.456(7) 1 calc PR B 2
H21B H 0.5491 0.8042 0.0705 0.094 Uiso 0.456(7) 1 calc PR B 2
C22 C 0.478(2) 0.7028(19) 0.1421(12) 0.065(2) Uani 0.456(7) 1 d PDU B 2
H22A H 0.5718 0.7107 0.1665 0.078 Uiso 0.456(7) 1 calc PR B 2
H22B H 0.4022 0.7184 0.1780 0.078 Uiso 0.456(7) 1 calc PR B 2
C20A C 0.5704(10) 0.6983(4) 0.0205(4) 0.0686(17) Uani 0.54 1 d PDU B 1
H20C H 0.6749 0.6916 0.0160 0.082 Uiso 0.544(7) 1 calc PR B 1
H20D H 0.5320 0.7192 -0.0278 0.082 Uiso 0.544(7) 1 calc PR B 1
C21A C 0.5352(11) 0.7623(7) 0.0785(6) 0.079(2) Uani 0.54 1 d PDU B 1
H21C H 0.4786 0.8133 0.0581 0.094 Uiso 0.544(7) 1 calc PR B 1
H21D H 0.6230 0.7872 0.1010 0.094 Uiso 0.544(7) 1 calc PR B 1
C22A C 0.4490(18) 0.7104(16) 0.1361(10) 0.065(2) Uani 0.54 1 d PDU B 1
H22C H 0.4869 0.7218 0.1865 0.078 Uiso 0.544(7) 1 calc PR B 1
H22D H 0.3479 0.7294 0.1347 0.078 Uiso 0.544(7) 1 calc PR B 1
H18A H 0.220(3) -0.0565(17) 0.0830(15) 0.032(7) Uiso 1 1 d . . .
H18B H 0.359(3) -0.0355(18) 0.1320(14) 0.034(7) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Li1 N5 2.063(4) . ?
Li1 N2 2.172(4) . ?
Li1 N3 2.223(4) . ?
Li1 N1 2.238(4) . ?
Li1 N4 2.719(4) . ?
N1 C5 1.468(3) . ?
N1 C9 1.469(3) . ?
N1 C1 1.476(3) . ?
N2 C4 1.457(3) . ?
N2 C3 1.465(3) . ?
N2 C2 1.476(3) . ?
N3 C8 1.453(3) . ?
N3 C7 1.474(3) . ?
N3 C6 1.481(3) . ?
N4 C11 1.445(3) . ?
N4 C12 1.461(3) . ?
N4 C10 1.471(3) . ?
C1 C2 1.500(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.497(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.500(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
N5 C13 1.351(3) . ?
N5 C17 1.359(3) . ?
C13 C14 1.364(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.444(3) . ?
C14 H14A 0.9500 . ?
C15 C18 1.365(3) . ?
C15 C16 1.442(3) . ?
C16 C17 1.362(3) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C18 H18A 0.92(3) . ?
C18 H18B 0.95(3) . ?
O1 C22 1.37(3) . ?
O1 C19 1.409(3) . ?
O1 C22A 1.44(3) . ?
C19 C20 1.489(7) . ?
C19 C20A 1.490(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.477(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.521(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C20A C21A 1.446(7) . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
C21A C22A 1.523(9) . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C22A H22C 0.9900 . ?
C22A H22D 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
N5 Li1 N2 99.31(17) . . ?
N5 Li1 N3 107.21(18) . . ?
N2 Li1 N3 113.46(18) . . ?
N5 Li1 N1 169.0(2) . . ?
N2 Li1 N1 82.14(14) . . ?
N3 Li1 N1 81.85(14) . . ?
N5 Li1 N4 97.34(16) . . ?
N2 Li1 N4 112.62(16) . . ?
N3 Li1 N4 122.43(17) . . ?
N1 Li1 N4 72.24(12) . . ?
C5 N1 C9 109.73(17) . . ?
C5 N1 C1 111.94(17) . . ?
C9 N1 C1 110.18(17) . . ?
C5 N1 Li1 104.97(16) . . ?
C9 N1 Li1 115.38(16) . . ?
C1 N1 Li1 104.50(16) . . ?
C4 N2 C3 109.5(2) . . ?
C4 N2 C2 111.5(2) . . ?
C3 N2 C2 108.84(18) . . ?
C4 N2 Li1 99.59(17) . . ?
C3 N2 Li1 119.05(18) . . ?
C2 N2 Li1 108.06(16) . . ?
C8 N3 C7 110.16(19) . . ?
C8 N3 C6 109.81(17) . . ?
C7 N3 C6 108.99(17) . . ?
C8 N3 Li1 111.52(17) . . ?
C7 N3 Li1 111.92(17) . . ?
C6 N3 Li1 104.26(16) . . ?
C11 N4 C12 109.4(2) . . ?
C11 N4 C10 111.93(19) . . ?
C12 N4 C10 106.7(2) . . ?
C11 N4 Li1 93.88(16) . . ?
C12 N4 Li1 130.15(17) . . ?
C10 N4 Li1 103.97(15) . . ?
N1 C1 C2 112.79(18) . . ?
N1 C1 H1A 109.0 . . ?
C2 C1 H1A 109.0 . . ?
N1 C1 H1B 109.0 . . ?
C2 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
N2 C2 C1 112.26(18) . . ?
N2 C2 H2A 109.2 . . ?
C1 C2 H2A 109.2 . . ?
N2 C2 H2B 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 C6 111.20(18) . . ?
N1 C5 H5A 109.4 . . ?
C6 C5 H5A 109.4 . . ?
N1 C5 H5B 109.4 . . ?
C6 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
N3 C6 C5 111.85(17) . . ?
N3 C6 H6A 109.2 . . ?
C5 C6 H6A 109.2 . . ?
N3 C6 H6B 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C10 114.56(18) . . ?
N1 C9 H9A 108.6 . . ?
C10 C9 H9A 108.6 . . ?
N1 C9 H9B 108.6 . . ?
C10 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
N4 C10 C9 113.58(19) . . ?
N4 C10 H10A 108.8 . . ?
C9 C10 H10A 108.8 . . ?
N4 C10 H10B 108.8 . . ?
C9 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
N4 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 N5 C17 112.36(19) . . ?
C13 N5 Li1 126.00(19) . . ?
C17 N5 Li1 118.71(18) . . ?
N5 C13 C14 127.3(2) . . ?
N5 C13 H13A 116.4 . . ?
C14 C13 H13A 116.4 . . ?
C13 C14 C15 120.8(2) . . ?
C13 C14 H14A 119.6 . . ?
C15 C14 H14A 119.6 . . ?
C18 C15 C16 124.0(2) . . ?
C18 C15 C14 124.4(2) . . ?
C16 C15 C14 111.65(19) . . ?
C17 C16 C15 121.8(2) . . ?
C17 C16 H16A 119.1 . . ?
C15 C16 H16A 119.1 . . ?
N5 C17 C16 126.1(2) . . ?
N5 C17 H17A 117.0 . . ?
C16 C17 H17A 117.0 . . ?
C15 C18 H18A 120.3(16) . . ?
C15 C18 H18B 121.7(16) . . ?
H18A C18 H18B 118(2) . . ?
C22 O1 C19 109.4(7) . . ?
C19 O1 C22A 107.5(6) . . ?
O1 C19 C20 106.3(4) . . ?
O1 C19 C20A 109.0(3) . . ?
O1 C19 H19A 109.9 . . ?
C20 C19 H19A 75.3 . . ?
C20A C19 H19A 109.9 . . ?
O1 C19 H19B 109.9 . . ?
C20 C19 H19B 139.3 . . ?
C20A C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
C21 C20 C19 103.1(7) . . ?
C21 C20 H20A 111.1 . . ?
C19 C20 H20A 111.1 . . ?
C21 C20 H20B 111.1 . . ?
C19 C20 H20B 111.1 . . ?
H20A C20 H20B 109.1 . . ?
C20 C21 C22 106.8(15) . . ?
C20 C21 H21A 110.4 . . ?
C22 C21 H21A 110.4 . . ?
C20 C21 H21B 110.4 . . ?
C22 C21 H21B 110.4 . . ?
H21A C21 H21B 108.6 . . ?
O1 C22 C21 105.2(18) . . ?
O1 C22 H22A 110.7 . . ?
C21 C22 H22A 110.7 . . ?
O1 C22 H22B 110.7 . . ?
C21 C22 H22B 110.7 . . ?
H22A C22 H22B 108.8 . . ?
C21A C20A C19 106.1(5) . . ?
C21A C20A H20C 110.5 . . ?
C19 C20A H20C 110.5 . . ?
C21A C20A H20D 110.5 . . ?
C19 C20A H20D 110.5 . . ?
H20C C20A H20D 108.7 . . ?
C20A C21A C22A 106.8(12) . . ?
C20A C21A H21C 110.4 . . ?
C22A C21A H21C 110.4 . . ?
C20A C21A H21D 110.4 . . ?
C22A C21A H21D 110.4 . . ?
H21C C21A H21D 108.6 . . ?
O1 C22A C21A 106.3(14) . . ?
O1 C22A H22C 110.5 . . ?
C21A C22A H22C 110.5 . . ?
O1 C22A H22D 110.5 . . ?
C21A C22A H22D 110.5 . . ?
H22C C22A H22D 108.7 . . ?

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
N5 Li1 N1 C5 -159.8(11) . . . . ?
N2 Li1 N1 C5 101.83(16) . . . . ?
N3 Li1 N1 C5 -13.37(17) . . . . ?
N4 Li1 N1 C5 -141.30(14) . . . . ?
N5 Li1 N1 C9 -38.8(11) . . . . ?
N2 Li1 N1 C9 -137.26(17) . . . . ?
N3 Li1 N1 C9 107.54(17) . . . . ?
N4 Li1 N1 C9 -20.39(17) . . . . ?
N5 Li1 N1 C1 82.3(11) . . . . ?
N2 Li1 N1 C1 -16.12(18) . . . . ?
N3 Li1 N1 C1 -131.32(15) . . . . ?
N4 Li1 N1 C1 100.75(15) . . . . ?
N5 Li1 N2 C4 -62.0(2) . . . . ?
N3 Li1 N2 C4 -175.4(2) . . . . ?
N1 Li1 N2 C4 107.07(18) . . . . ?
N4 Li1 N2 C4 40.1(2) . . . . ?
N5 Li1 N2 C3 56.8(2) . . . . ?
N3 Li1 N2 C3 -56.7(3) . . . . ?
N1 Li1 N2 C3 -134.18(19) . . . . ?
N4 Li1 N2 C3 158.84(18) . . . . ?
N5 Li1 N2 C2 -178.47(17) . . . . ?
N3 Li1 N2 C2 68.1(2) . . . . ?
N1 Li1 N2 C2 -9.45(19) . . . . ?
N4 Li1 N2 C2 -76.4(2) . . . . ?
N5 Li1 N3 C8 40.1(2) . . . . ?
N2 Li1 N3 C8 148.66(19) . . . . ?
N1 Li1 N3 C8 -133.62(17) . . . . ?
N4 Li1 N3 C8 -70.8(2) . . . . ?
N5 Li1 N3 C7 -83.9(2) . . . . ?
N2 Li1 N3 C7 24.7(2) . . . . ?
N1 Li1 N3 C7 102.46(17) . . . . ?
N4 Li1 N3 C7 165.33(17) . . . . ?
N5 Li1 N3 C6 158.49(16) . . . . ?
N2 Li1 N3 C6 -92.9(2) . . . . ?
N1 Li1 N3 C6 -15.19(16) . . . . ?
N4 Li1 N3 C6 47.7(2) . . . . ?
N5 Li1 N4 C11 -75.11(19) . . . . ?
N2 Li1 N4 C11 -178.43(19) . . . . ?
N3 Li1 N4 C11 40.7(2) . . . . ?
N1 Li1 N4 C11 108.37(16) . . . . ?
N5 Li1 N4 C12 44.4(3) . . . . ?
N2 Li1 N4 C12 -58.9(3) . . . . ?
N3 Li1 N4 C12 160.2(2) . . . . ?
N1 Li1 N4 C12 -132.1(2) . . . . ?
N5 Li1 N4 C10 171.15(17) . . . . ?
N2 Li1 N4 C10 67.8(2) . . . . ?
N3 Li1 N4 C10 -73.0(2) . . . . ?
N1 Li1 N4 C10 -5.38(16) . . . . ?
C5 N1 C1 C2 -72.9(2) . . . . ?
C9 N1 C1 C2 164.69(19) . . . . ?
Li1 N1 C1 C2 40.2(2) . . . . ?
C4 N2 C2 C1 -74.0(2) . . . . ?
C3 N2 C2 C1 165.0(2) . . . . ?
Li1 N2 C2 C1 34.4(2) . . . . ?
N1 C1 C2 N2 -52.9(3) . . . . ?
C9 N1 C5 C6 -83.7(2) . . . . ?
C1 N1 C5 C6 153.62(18) . . . . ?
Li1 N1 C5 C6 40.8(2) . . . . ?
C8 N3 C6 C5 162.4(2) . . . . ?
C7 N3 C6 C5 -76.8(2) . . . . ?
Li1 N3 C6 C5 42.8(2) . . . . ?
N1 C5 C6 N3 -60.2(2) . . . . ?
C5 N1 C9 C10 165.07(19) . . . . ?
C1 N1 C9 C10 -71.2(2) . . . . ?
Li1 N1 C9 C10 46.8(3) . . . . ?
C11 N4 C10 C9 -70.4(2) . . . . ?
C12 N4 C10 C9 169.9(2) . . . . ?
Li1 N4 C10 C9 29.7(2) . . . . ?
N1 C9 C10 N4 -52.4(3) . . . . ?
N2 Li1 N5 C13 89.8(2) . . . . ?
N3 Li1 N5 C13 -151.98(19) . . . . ?
N1 Li1 N5 C13 -7.0(12) . . . . ?
N4 Li1 N5 C13 -24.7(3) . . . . ?
N2 Li1 N5 C17 -69.3(2) . . . . ?
N3 Li1 N5 C17 48.9(3) . . . . ?
N1 Li1 N5 C17 -166.1(10) . . . . ?
N4 Li1 N5 C17 176.25(16) . . . . ?
C17 N5 C13 C14 -1.3(3) . . . . ?
Li1 N5 C13 C14 -161.5(2) . . . . ?
N5 C13 C14 C15 0.3(4) . . . . ?
C13 C14 C15 C18 -177.7(2) . . . . ?
C13 C14 C15 C16 1.1(3) . . . . ?
C18 C15 C16 C17 177.3(2) . . . . ?
C14 C15 C16 C17 -1.6(3) . . . . ?
C13 N5 C17 C16 0.9(3) . . . . ?
Li1 N5 C17 C16 162.7(2) . . . . ?
C15 C16 C17 N5 0.6(3) . . . . ?
C22 O1 C19 C20 -32.3(11) . . . . ?
C22A O1 C19 C20 -19.3(9) . . . . ?
C22 O1 C19 C20A 8.2(10) . . . . ?
C22A O1 C19 C20A 21.2(9) . . . . ?
O1 C19 C20 C21 24.4(9) . . . . ?
C20A C19 C20 C21 -75.8(10) . . . . ?
C19 C20 C21 C22 -9.4(13) . . . . ?
C19 O1 C22 C21 25.4(15) . . . . ?
C22A O1 C22 C21 -58(5) . . . . ?
C20 C21 C22 O1 -8.9(16) . . . . ?
O1 C19 C20A C21A -13.7(8) . . . . ?
C20 C19 C20A C21A 78.9(9) . . . . ?
C19 C20A C21A C22A 1.1(11) . . . . ?
C22 O1 C22A C21A 81(6) . . . . ?
C19 O1 C22A C21A -20.0(12) . . . . ?
C20A C21A C22A O1 11.4(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.045
_database_code_depnum_ccdc_archive 'CCDC 991853'
#######################################################################
#
#                 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_srug1211

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H44 N5 Na O'
_chemical_formula_sum            'C22 H44 N5 Na O'
_chemical_formula_weight         417.61

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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'

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

_cell_length_a                   9.2483(7)
_cell_length_b                   15.1708(12)
_cell_length_c                   18.4204(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2584.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    2553
_cell_measurement_theta_min      3.1152
_cell_measurement_theta_max      28.8897

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.073
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             920
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_min  0.99248
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_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            8480
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0596
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.12
_diffrn_reflns_theta_max         26.99
_reflns_number_total             4942
_reflns_number_gt                3176
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_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 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)+(0.1605P)²+1.3157P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.6(9)
_refine_ls_number_reflns         4942
_refine_ls_number_parameters     289
_refine_ls_number_restraints     89
_refine_ls_R_factor_all          0.1356
_refine_ls_R_factor_gt           0.0890
_refine_ls_wR_factor_ref         0.2798
_refine_ls_wR_factor_gt          0.2328
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.043
_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
Na1 Na 0.55671(17) 0.62489(11) 0.15870(8) 0.0357(4) Uani 1 1 d . . .
N1 N 0.6475(5) 0.7694(3) 0.1539(3) 0.0537(11) Uani 1 1 d . . .
C1 C 0.5799(6) 0.8248(3) 0.1080(3) 0.0508(13) Uani 1 1 d . . .
H1A H 0.4937 0.8041 0.0857 0.061 Uiso 1 1 calc R . .
C2 C 0.6231(6) 0.9069(3) 0.0906(3) 0.0461(12) Uani 1 1 d . . .
H2A H 0.5683 0.9399 0.0566 0.055 Uiso 1 1 calc R . .
C3 C 0.7498(5) 0.9459(3) 0.1222(3) 0.0418(11) Uani 1 1 d . . .
C4 C 0.8218(5) 0.8853(3) 0.1685(3) 0.0447(11) Uani 1 1 d . . .
H4A H 0.9100 0.9023 0.1908 0.054 Uiso 1 1 calc R . .
C5 C 0.7679(6) 0.8033(4) 0.1817(3) 0.0518(13) Uani 1 1 d . . .
H5A H 0.8214 0.7669 0.2140 0.062 Uiso 1 1 calc R . .
C6 C 0.7928(7) 1.0298(4) 0.1094(4) 0.0539(14) Uani 1 1 d . . .
N2 N 0.2882(4) 0.6201(3) 0.1576(2) 0.0488(10) Uani 1 1 d U . .
N3 N 0.6803(5) 0.5467(3) 0.2612(2) 0.0518(11) Uani 1 1 d U . .
N4 N 0.6390(5) 0.5763(3) 0.0388(2) 0.0549(12) Uani 1 1 d . . .
N5 N 0.4893(5) 0.4669(3) 0.1509(3) 0.0513(11) Uani 1 1 d U . .
C10 C 0.2306(8) 0.6763(5) 0.2139(5) 0.090(2) Uani 1 1 d U . .
H10A H 0.1247 0.6748 0.2124 0.135 Uiso 1 1 calc R . .
H10B H 0.2640 0.7369 0.2062 0.135 Uiso 1 1 calc R . .
H10C H 0.2641 0.6554 0.2614 0.135 Uiso 1 1 calc R . .
C11 C 0.2400(9) 0.6417(6) 0.0867(4) 0.098(2) Uani 1 1 d U . .
H11A H 0.2365 0.7059 0.0813 0.147 Uiso 1 1 calc R . .
H11B H 0.1432 0.6171 0.0789 0.147 Uiso 1 1 calc R . .
H11C H 0.3069 0.6170 0.0508 0.147 Uiso 1 1 calc R . .
C12 C 0.2517(6) 0.5278(4) 0.1756(4) 0.0674(16) Uani 1 1 d U . .
H12A H 0.2604 0.5205 0.2289 0.081 Uiso 1 1 calc R . .
H12B H 0.1490 0.5178 0.1628 0.081 Uiso 1 1 calc R . .
C13 C 0.3368(6) 0.4598(4) 0.1413(3) 0.0573(14) Uani 1 1 d U . .
H13A H 0.3051 0.4020 0.1604 0.069 Uiso 1 1 calc R . .
H13B H 0.3158 0.4605 0.0886 0.069 Uiso 1 1 calc R . .
C14 C 0.8339(7) 0.5648(6) 0.2713(5) 0.099(3) Uani 1 1 d U . .
H14A H 0.8500 0.6286 0.2710 0.149 Uiso 1 1 calc R . .
H14B H 0.8891 0.5375 0.2318 0.149 Uiso 1 1 calc R . .
H14C H 0.8657 0.5403 0.3179 0.149 Uiso 1 1 calc R . .
C15 C 0.6072(7) 0.5803(4) 0.3229(3) 0.0648(16) Uani 1 1 d U . .
H15A H 0.5031 0.5699 0.3178 0.097 Uiso 1 1 calc R . .
H15B H 0.6252 0.6438 0.3269 0.097 Uiso 1 1 calc R . .
H15C H 0.6427 0.5506 0.3666 0.097 Uiso 1 1 calc R . .
C16 C 0.6667(9) 0.4517(4) 0.2556(4) 0.083(2) Uani 1 1 d U . .
H16A H 0.6716 0.4257 0.3048 0.100 Uiso 1 1 calc R . .
H16B H 0.7492 0.4283 0.2272 0.100 Uiso 1 1 calc R . .
C17 C 0.5318(8) 0.4246(4) 0.2209(5) 0.083(2) Uani 1 1 d U . .
H17A H 0.4525 0.4348 0.2561 0.099 Uiso 1 1 calc R . .
H17B H 0.5372 0.3602 0.2126 0.099 Uiso 1 1 calc R . .
C18 C 0.7917(8) 0.5819(7) 0.0492(5) 0.107(3) Uani 1 1 d U . .
H18A H 0.8161 0.6396 0.0699 0.161 Uiso 1 1 calc R . .
H18B H 0.8408 0.5748 0.0025 0.161 Uiso 1 1 calc R . .
H18C H 0.8231 0.5353 0.0825 0.161 Uiso 1 1 calc R . .
C19 C 0.5868(10) 0.6283(5) -0.0214(3) 0.084(2) Uani 1 1 d . . .
H19A H 0.6053 0.6908 -0.0119 0.126 Uiso 1 1 calc R . .
H19B H 0.4826 0.6188 -0.0273 0.126 Uiso 1 1 calc R . .
H19C H 0.6370 0.6105 -0.0659 0.126 Uiso 1 1 calc R . .
C20 C 0.5933(9) 0.4827(4) 0.0292(3) 0.0742(19) Uani 1 1 d U . .
H20A H 0.4988 0.4827 0.0039 0.089 Uiso 1 1 calc R . .
H20B H 0.6637 0.4540 -0.0037 0.089 Uiso 1 1 calc R . .
C21 C 0.5794(10) 0.4282(5) 0.0934(4) 0.088(2) Uani 1 1 d U . .
H21A H 0.6771 0.4169 0.1133 0.106 Uiso 1 1 calc R . .
H21B H 0.5375 0.3707 0.0792 0.106 Uiso 1 1 calc R . .
O1 O 0.9508(6) 0.3791(3) 0.1079(3) 0.0949(16) Uani 1 1 d D . .
C96 C 0.9793(18) 0.3691(13) 0.0318(6) 0.074(5) Uani 0.558(15) 1 d PD A 1
H96A H 1.0174 0.4247 0.0112 0.088 Uiso 0.558(15) 1 calc PR A 1
H96B H 0.8897 0.3530 0.0055 0.088 Uiso 0.558(15) 1 calc PR A 1
C97 C 1.0908(16) 0.2961(10) 0.0256(7) 0.076(4) Uani 0.558(15) 1 d PD A 1
H97A H 1.0698 0.2582 -0.0169 0.091 Uiso 0.558(15) 1 calc PR A 1
H97B H 1.1889 0.3212 0.0199 0.091 Uiso 0.558(15) 1 calc PR A 1
C98 C 1.081(3) 0.244(2) 0.0947(11) 0.105(8) Uani 0.558(15) 1 d PD A 1
H98A H 1.1758 0.2403 0.1194 0.125 Uiso 0.558(15) 1 calc PR A 1
H98B H 1.0455 0.1831 0.0852 0.125 Uiso 0.558(15) 1 calc PR A 1
C99 C 0.974(3) 0.2951(9) 0.1393(16) 0.076(5) Uani 0.558(15) 1 d PD A 1
H99A H 0.8809 0.2627 0.1416 0.091 Uiso 0.558(15) 1 calc PR A 1
H99B H 1.0107 0.3021 0.1894 0.091 Uiso 0.558(15) 1 calc PR A 1
C97A C 1.012(2) 0.2956(13) 0.0072(10) 0.076(4) Uani 0.44 1 d PD A 2
H97C H 0.9182 0.2877 -0.0178 0.091 Uiso 0.442(15) 1 calc PR A 2
H97D H 1.0918 0.2835 -0.0272 0.091 Uiso 0.442(15) 1 calc PR A 2
C98A C 1.023(4) 0.239(3) 0.0741(16) 0.105(8) Uani 0.44 1 d PD A 2
H98C H 1.1238 0.2338 0.0913 0.125 Uiso 0.442(15) 1 calc PR A 2
H98D H 0.9835 0.1789 0.0652 0.125 Uiso 0.442(15) 1 calc PR A 2
C99A C 0.930(4) 0.2894(11) 0.127(2) 0.076(5) Uani 0.44 1 d PD A 2
H99C H 0.8271 0.2725 0.1226 0.091 Uiso 0.442(15) 1 calc PR A 2
H99D H 0.9618 0.2785 0.1778 0.091 Uiso 0.442(15) 1 calc PR A 2
C96A C 1.025(3) 0.3867(15) 0.0402(8) 0.074(5) Uani 0.44 1 d PD A 2
H96C H 1.1277 0.4029 0.0477 0.088 Uiso 0.442(15) 1 calc PR A 2
H96D H 0.9789 0.4316 0.0088 0.088 Uiso 0.442(15) 1 calc PR A 2
H6A H 0.752(6) 1.065(3) 0.078(3) 0.038(13) Uiso 1 1 d . . .
H6B H 0.868(6) 1.054(3) 0.129(3) 0.036(13) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Na1 N1 2.350(4) . ?
Na1 N4 2.449(4) . ?
Na1 N5 2.480(4) . ?
Na1 N2 2.485(4) . ?
Na1 N3 2.506(5) . ?
N1 C5 1.330(7) . ?
N1 C1 1.346(7) . ?
C1 C2 1.345(7) . ?
C1 H1A 0.9500 . ?
C2 C3 1.436(7) . ?
C2 H2A 0.9500 . ?
C3 C6 1.355(8) . ?
C3 C4 1.419(7) . ?
C4 C5 1.361(7) . ?
C4 H4A 0.9500 . ?
C5 H5A 0.9500 . ?
C6 H6A 0.87(6) . ?
C6 H6B 0.86(5) . ?
N2 C11 1.418(8) . ?
N2 C10 1.445(8) . ?
N2 C12 1.479(8) . ?
N3 C15 1.417(7) . ?
N3 C16 1.450(8) . ?
N3 C14 1.459(8) . ?
N4 C18 1.428(9) . ?
N4 C19 1.444(8) . ?
N4 C20 1.492(8) . ?
N5 C13 1.426(7) . ?
N5 C21 1.470(8) . ?
N5 C17 1.494(9) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.443(9) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.461(11) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.450(9) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
O1 C99 1.414(9) . ?
O1 C99A 1.420(10) . ?
O1 C96A 1.429(10) . ?
O1 C96 1.434(9) . ?
C96 C97 1.518(10) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 C98 1.504(10) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 C99 1.505(10) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C97A C98A 1.508(10) . ?
C97A C96A 1.514(10) . ?
C97A H97C 0.9900 . ?
C97A H97D 0.9900 . ?
C98A C99A 1.511(10) . ?
C98A H98C 0.9900 . ?
C98A H98D 0.9900 . ?
C99A H99C 0.9900 . ?
C99A H99D 0.9900 . ?
C96A H96C 0.9900 . ?
C96A H96D 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 Na1 N4 97.80(17) . . ?
N1 Na1 N5 171.59(17) . . ?
N4 Na1 N5 74.64(16) . . ?
N1 Na1 N2 112.59(17) . . ?
N4 Na1 N2 107.12(17) . . ?
N5 Na1 N2 73.74(15) . . ?
N1 Na1 N3 107.91(17) . . ?
N4 Na1 N3 113.28(18) . . ?
N5 Na1 N3 72.59(16) . . ?
N2 Na1 N3 116.62(16) . . ?
C5 N1 C1 112.9(4) . . ?
C5 N1 Na1 130.2(4) . . ?
C1 N1 Na1 116.1(3) . . ?
C2 C1 N1 126.0(5) . . ?
C2 C1 H1A 117.0 . . ?
N1 C1 H1A 117.0 . . ?
C1 C2 C3 121.9(5) . . ?
C1 C2 H2A 119.1 . . ?
C3 C2 H2A 119.1 . . ?
C6 C3 C4 125.2(5) . . ?
C6 C3 C2 123.8(5) . . ?
C4 C3 C2 111.0(4) . . ?
C5 C4 C3 121.8(5) . . ?
C5 C4 H4A 119.1 . . ?
C3 C4 H4A 119.1 . . ?
N1 C5 C4 126.2(5) . . ?
N1 C5 H5A 116.9 . . ?
C4 C5 H5A 116.9 . . ?
C3 C6 H6A 124(3) . . ?
C3 C6 H6B 124(3) . . ?
H6A C6 H6B 112(5) . . ?
C11 N2 C10 114.1(6) . . ?
C11 N2 C12 110.8(6) . . ?
C10 N2 C12 108.3(5) . . ?
C11 N2 Na1 108.4(4) . . ?
C10 N2 Na1 110.2(4) . . ?
C12 N2 Na1 104.7(3) . . ?
C15 N3 C16 111.9(5) . . ?
C15 N3 C14 107.1(6) . . ?
C16 N3 C14 106.2(6) . . ?
C15 N3 Na1 102.5(3) . . ?
C16 N3 Na1 112.2(4) . . ?
C14 N3 Na1 116.8(4) . . ?
C18 N4 C19 113.6(7) . . ?
C18 N4 C20 110.7(6) . . ?
C19 N4 C20 109.5(5) . . ?
C18 N4 Na1 99.7(4) . . ?
C19 N4 Na1 115.1(4) . . ?
C20 N4 Na1 107.8(3) . . ?
C13 N5 C21 116.2(6) . . ?
C13 N5 C17 109.6(5) . . ?
C21 N5 C17 107.5(5) . . ?
C13 N5 Na1 109.2(3) . . ?
C21 N5 Na1 106.6(3) . . ?
C17 N5 Na1 107.4(4) . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 N2 117.0(5) . . ?
C13 C12 H12A 108.1 . . ?
N2 C12 H12A 108.1 . . ?
C13 C12 H12B 108.1 . . ?
N2 C12 H12B 108.1 . . ?
H12A C12 H12B 107.3 . . ?
N5 C13 C12 115.5(5) . . ?
N5 C13 H13A 108.4 . . ?
C12 C13 H13A 108.4 . . ?
N5 C13 H13B 108.4 . . ?
C12 C13 H13B 108.4 . . ?
H13A C13 H13B 107.5 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 C17 112.6(6) . . ?
N3 C16 H16A 109.1 . . ?
C17 C16 H16A 109.1 . . ?
N3 C16 H16B 109.1 . . ?
C17 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
C16 C17 N5 118.7(5) . . ?
C16 C17 H17A 107.6 . . ?
N5 C17 H17A 107.6 . . ?
C16 C17 H17B 107.6 . . ?
N5 C17 H17B 107.6 . . ?
H17A C17 H17B 107.1 . . ?
N4 C18 H18A 109.5 . . ?
N4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N4 C19 H19A 109.5 . . ?
N4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 N4 118.0(5) . . ?
C21 C20 H20A 107.8 . . ?
N4 C20 H20A 107.8 . . ?
C21 C20 H20B 107.8 . . ?
N4 C20 H20B 107.8 . . ?
H20A C20 H20B 107.1 . . ?
C20 C21 N5 114.2(6) . . ?
C20 C21 H21A 108.7 . . ?
N5 C21 H21A 108.7 . . ?
C20 C21 H21B 108.7 . . ?
N5 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C99 O1 C96A 111.0(18) . . ?
C99A O1 C96A 111(2) . . ?
C99 O1 C96 106.1(16) . . ?
C99A O1 C96 100(2) . . ?
O1 C96 C97 106.0(11) . . ?
O1 C96 H96A 110.5 . . ?
C97 C96 H96A 110.5 . . ?
O1 C96 H96B 110.5 . . ?
C97 C96 H96B 110.5 . . ?
H96A C96 H96B 108.7 . . ?
C98 C97 C96 106.3(16) . . ?
C98 C97 H97A 110.5 . . ?
C96 C97 H97A 110.5 . . ?
C98 C97 H97B 110.5 . . ?
C96 C97 H97B 110.5 . . ?
H97A C97 H97B 108.7 . . ?
C97 C98 C99 103(2) . . ?
C97 C98 H98A 111.1 . . ?
C99 C98 H98A 111.1 . . ?
C97 C98 H98B 111.1 . . ?
C99 C98 H98B 111.1 . . ?
H98A C98 H98B 109.1 . . ?
O1 C99 C98 110(2) . . ?
O1 C99 H99A 109.6 . . ?
C98 C99 H99A 109.6 . . ?
O1 C99 H99B 109.6 . . ?
C98 C99 H99B 109.6 . . ?
H99A C99 H99B 108.2 . . ?
C98A C97A C96A 101(2) . . ?
C98A C97A H97C 111.6 . . ?
C96A C97A H97C 111.6 . . ?
C98A C97A H97D 111.6 . . ?
C96A C97A H97D 111.6 . . ?
H97C C97A H97D 109.4 . . ?
C97A C98A C99A 102(3) . . ?
C97A C98A H98C 111.5 . . ?
C99A C98A H98C 111.5 . . ?
C97A C98A H98D 111.5 . . ?
C99A C98A H98D 111.5 . . ?
H98C C98A H98D 109.3 . . ?
O1 C99A C98A 104(3) . . ?
O1 C99A H99C 110.9 . . ?
C98A C99A H99C 110.9 . . ?
O1 C99A H99D 110.9 . . ?
C98A C99A H99D 110.9 . . ?
H99C C99A H99D 108.9 . . ?
O1 C96A C97A 103.7(14) . . ?
O1 C96A H96C 111.0 . . ?
C97A C96A H96C 111.0 . . ?
O1 C96A H96D 111.0 . . ?
C97A C96A H96D 111.0 . . ?
H96C C96A H96D 109.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 Na1 N1 C5 -98.9(5) . . . . ?
N2 Na1 N1 C5 148.9(5) . . . . ?
N3 Na1 N1 C5 18.7(5) . . . . ?
N4 Na1 N1 C1 70.7(4) . . . . ?
N2 Na1 N1 C1 -41.5(4) . . . . ?
N3 Na1 N1 C1 -171.7(4) . . . . ?
C5 N1 C1 C2 -0.8(8) . . . . ?
Na1 N1 C1 C2 -172.2(4) . . . . ?
N1 C1 C2 C3 -1.5(8) . . . . ?
C1 C2 C3 C6 -176.2(5) . . . . ?
C1 C2 C3 C4 3.3(7) . . . . ?
C6 C3 C4 C5 176.4(5) . . . . ?
C2 C3 C4 C5 -3.1(7) . . . . ?
C1 N1 C5 C4 1.0(8) . . . . ?
Na1 N1 C5 C4 170.9(4) . . . . ?
C3 C4 C5 N1 1.1(9) . . . . ?
N1 Na1 N2 C11 72.8(5) . . . . ?
N4 Na1 N2 C11 -33.6(5) . . . . ?
N5 Na1 N2 C11 -101.4(5) . . . . ?
N3 Na1 N2 C11 -161.7(5) . . . . ?
N1 Na1 N2 C10 -52.8(5) . . . . ?
N4 Na1 N2 C10 -159.1(4) . . . . ?
N5 Na1 N2 C10 133.1(5) . . . . ?
N3 Na1 N2 C10 72.8(5) . . . . ?
N1 Na1 N2 C12 -169.0(3) . . . . ?
N4 Na1 N2 C12 84.7(4) . . . . ?
N5 Na1 N2 C12 16.9(3) . . . . ?
N3 Na1 N2 C12 -43.4(4) . . . . ?
N1 Na1 N3 C15 77.4(4) . . . . ?
N4 Na1 N3 C15 -175.4(4) . . . . ?
N5 Na1 N3 C15 -111.4(4) . . . . ?
N2 Na1 N3 C15 -50.4(4) . . . . ?
N1 Na1 N3 C16 -162.3(5) . . . . ?
N4 Na1 N3 C16 -55.2(5) . . . . ?
N5 Na1 N3 C16 8.9(4) . . . . ?
N2 Na1 N3 C16 69.9(5) . . . . ?
N1 Na1 N3 C14 -39.3(6) . . . . ?
N4 Na1 N3 C14 67.8(6) . . . . ?
N5 Na1 N3 C14 131.9(6) . . . . ?
N2 Na1 N3 C14 -167.1(5) . . . . ?
N1 Na1 N4 C18 64.1(5) . . . . ?
N5 Na1 N4 C18 -112.2(5) . . . . ?
N2 Na1 N4 C18 -179.3(5) . . . . ?
N3 Na1 N4 C18 -49.3(5) . . . . ?
N1 Na1 N4 C19 -57.9(5) . . . . ?
N5 Na1 N4 C19 125.9(5) . . . . ?
N2 Na1 N4 C19 58.7(5) . . . . ?
N3 Na1 N4 C19 -171.3(4) . . . . ?
N1 Na1 N4 C20 179.6(4) . . . . ?
N5 Na1 N4 C20 3.4(4) . . . . ?
N2 Na1 N4 C20 -63.8(4) . . . . ?
N3 Na1 N4 C20 66.2(4) . . . . ?
N4 Na1 N5 C13 -106.6(4) . . . . ?
N2 Na1 N5 C13 6.9(4) . . . . ?
N3 Na1 N5 C13 132.4(4) . . . . ?
N4 Na1 N5 C21 19.7(5) . . . . ?
N2 Na1 N5 C21 133.1(5) . . . . ?
N3 Na1 N5 C21 -101.4(5) . . . . ?
N4 Na1 N5 C17 134.7(4) . . . . ?
N2 Na1 N5 C17 -111.9(4) . . . . ?
N3 Na1 N5 C17 13.6(4) . . . . ?
C11 N2 C12 C13 74.2(7) . . . . ?
C10 N2 C12 C13 -160.0(6) . . . . ?
Na1 N2 C12 C13 -42.5(6) . . . . ?
C21 N5 C13 C12 -152.8(6) . . . . ?
C17 N5 C13 C12 85.1(6) . . . . ?
Na1 N5 C13 C12 -32.3(7) . . . . ?
N2 C12 C13 N5 54.7(8) . . . . ?
C15 N3 C16 C17 83.4(7) . . . . ?
C14 N3 C16 C17 -160.0(7) . . . . ?
Na1 N3 C16 C17 -31.3(8) . . . . ?
N3 C16 C17 N5 49.3(9) . . . . ?
C13 N5 C17 C16 -156.9(6) . . . . ?
C21 N5 C17 C16 76.0(8) . . . . ?
Na1 N5 C17 C16 -38.3(7) . . . . ?
C18 N4 C20 C21 79.2(8) . . . . ?
C19 N4 C20 C21 -154.7(7) . . . . ?
Na1 N4 C20 C21 -28.8(8) . . . . ?
N4 C20 C21 N5 51.7(10) . . . . ?
C13 N5 C21 C20 79.3(8) . . . . ?
C17 N5 C21 C20 -157.6(7) . . . . ?
Na1 N5 C21 C20 -42.6(8) . . . . ?
C99 O1 C96 C97 -29.5(15) . . . . ?
C99A O1 C96 C97 -47.9(17) . . . . ?
C96A O1 C96 C97 77(5) . . . . ?
O1 C96 C97 C98 21.2(18) . . . . ?
C96 C97 C98 C99 -5(2) . . . . ?
C99A O1 C99 C98 100(10) . . . . ?
C96A O1 C99 C98 5(2) . . . . ?
C96 O1 C99 C98 27.1(18) . . . . ?
C97 C98 C99 O1 -13(2) . . . . ?
C96A C97A C98A C99A 42(2) . . . . ?
C99 O1 C99A C98A -82(9) . . . . ?
C96A O1 C99A C98A 11(3) . . . . ?
C96 O1 C99A C98A 29(2) . . . . ?
C97A C98A C99A O1 -33(3) . . . . ?
C99 O1 C96A C97A 36(2) . . . . ?
C99A O1 C96A C97A 16(2) . . . . ?
C96 O1 C96A C97A -44(4) . . . . ?
C98A C97A C96A O1 -36(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        26.99
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.067
_database_code_depnum_ccdc_archive 'CCDC 991854'
#######################################################################
#
#                 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_srug1301

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H20 K N3'
_chemical_formula_sum            'C18 H20 K N3'
_chemical_formula_weight         317.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
K K 0.2009 0.2494 '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'
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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pna21

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'

_cell_length_a                   7.24604(12)
_cell_length_b                   12.9546(2)
_cell_length_c                   17.9978(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1689.44(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    10640
_cell_measurement_theta_min      3.0244
_cell_measurement_theta_max      28.9383

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             672
_exptl_absorpt_coefficient_mu    0.314
_exptl_absorpt_correction_T_min  0.84183
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_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            21032
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.15
_diffrn_reflns_theta_max         29.00
_reflns_number_total             4133
_reflns_number_gt                3774
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_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 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)+(0.0310P)²+0.2198P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_number_reflns         4133
_refine_ls_number_parameters     209
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_ref         0.0679
_refine_ls_wR_factor_gt          0.0649
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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
K1 K 0.87838(4) 0.32016(2) 0.81186(2) 0.02436(8) Uani 1 1 d . . .
N1 N 0.96410(19) 0.52335(10) 0.89397(8) 0.0278(3) Uani 1 1 d . . .
N2 N 0.60041(18) 0.27678(11) 0.93474(7) 0.0258(3) Uani 1 1 d . . .
N3 N 0.71986(18) 0.12440(11) 0.75758(7) 0.0264(3) Uani 1 1 d . . .
C1 C 0.9798(2) 0.59148(14) 0.83886(9) 0.0298(4) Uani 1 1 d . . .
H1A H 0.9943 0.5658 0.7898 0.036 Uiso 1 1 calc R . .
C2 C 0.9765(2) 0.69746(12) 0.84878(9) 0.0264(4) Uani 1 1 d . . .
H2A H 0.9884 0.7421 0.8072 0.032 Uiso 1 1 calc R . .
C3 C 0.9557(2) 0.73804(12) 0.91926(9) 0.0227(3) Uani 1 1 d . . .
C4 C 0.9422(2) 0.66774(12) 0.97733(9) 0.0255(3) Uani 1 1 d . . .
H4A H 0.9296 0.6914 1.0270 0.031 Uiso 1 1 calc R . .
C5 C 0.9474(2) 0.56313(13) 0.96219(9) 0.0271(4) Uani 1 1 d . . .
H5A H 0.9385 0.5166 1.0028 0.032 Uiso 1 1 calc R . .
C6 C 0.9489(3) 0.85255(13) 0.93205(10) 0.0308(4) Uani 1 1 d . . .
H6A H 0.9335 0.8663 0.9852 0.046 Uiso 0.50 1 calc PR . .
H6B H 0.8446 0.8821 0.9046 0.046 Uiso 0.50 1 calc PR . .
H6C H 1.0641 0.8840 0.9146 0.046 Uiso 0.50 1 calc PR . .
H6D H 0.9613 0.8886 0.8844 0.046 Uiso 0.50 1 calc PR . .
H6E H 1.0502 0.8729 0.9650 0.046 Uiso 0.50 1 calc PR . .
H6F H 0.8308 0.8709 0.9550 0.046 Uiso 0.50 1 calc PR . .
C11 C 0.5958(2) 0.37000(12) 0.96748(9) 0.0262(3) Uani 1 1 d . . .
H11A H 0.5642 0.4279 0.9376 0.031 Uiso 1 1 calc R . .
C12 C 0.6336(2) 0.38709(13) 1.04114(9) 0.0278(4) Uani 1 1 d . . .
H12A H 0.6258 0.4549 1.0611 0.033 Uiso 1 1 calc R . .
C13 C 0.6832(2) 0.30499(13) 1.08639(9) 0.0286(4) Uani 1 1 d . . .
C14 C 0.6863(2) 0.20800(13) 1.05395(9) 0.0281(4) Uani 1 1 d . . .
H14A H 0.7168 0.1489 1.0827 0.034 Uiso 1 1 calc R . .
C15 C 0.6444(2) 0.19812(12) 0.97906(10) 0.0260(3) Uani 1 1 d . . .
H15A H 0.6472 0.1309 0.9580 0.031 Uiso 1 1 calc R . .
C16 C 0.7333(3) 0.32150(19) 1.16675(10) 0.0488(6) Uani 1 1 d . . .
H16A H 0.6383 0.3638 1.1907 0.073 Uiso 1 1 calc R . .
H16B H 0.8526 0.3568 1.1698 0.073 Uiso 1 1 calc R . .
H16C H 0.7414 0.2546 1.1920 0.073 Uiso 1 1 calc R . .
C21 C 0.8531(2) 0.06839(12) 0.79198(8) 0.0237(3) Uani 1 1 d . . .
H21A H 0.8270 0.0453 0.8409 0.028 Uiso 1 1 calc R . .
C22 C 1.0203(2) 0.04206(12) 0.76338(9) 0.0234(3) Uani 1 1 d . . .
H22A H 1.1030 0.0020 0.7925 0.028 Uiso 1 1 calc R . .
C23 C 1.0751(2) 0.07379(12) 0.68941(9) 0.0246(3) Uani 1 1 d . . .
C24 C 0.9315(2) 0.13228(12) 0.65320(9) 0.0251(3) Uani 1 1 d . . .
H24A H 0.9518 0.1573 0.6043 0.030 Uiso 1 1 calc R . .
C25 C 0.7681(2) 0.15251(13) 0.68713(9) 0.0266(4) Uani 1 1 d . . .
H25A H 0.6790 0.1897 0.6592 0.032 Uiso 1 1 calc R . .
C26 C 1.2426(3) 0.05207(16) 0.65810(11) 0.0348(4) Uani 1 1 d . . .
H26A H 1.332(3) 0.0122(18) 0.6829(12) 0.051(6) Uiso 1 1 d . . .
H26B H 1.271(3) 0.0724(16) 0.6105(12) 0.044(6) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 N3 2.7555(14) 3 ?
K1 N3 2.9504(14) . ?
K1 N2 3.0094(13) 3 ?
K1 N2 3.0436(14) . ?
K1 N1 3.0820(14) . ?
K1 C25 3.2241(17) . ?
K1 C22 3.2677(15) 3_455 ?
K1 C21 3.2862(16) . ?
K1 C26 3.371(2) 3_455 ?
K1 C23 3.4021(16) 3_455 ?
N1 C1 1.333(2) . ?
N1 C5 1.337(2) . ?
N2 C15 1.333(2) . ?
N2 C11 1.344(2) . ?
N2 K1 3.0094(13) 3_455 ?
N3 C21 1.357(2) . ?
N3 C25 1.365(2) . ?
N3 K1 2.7555(13) 3_455 ?
C1 C2 1.385(2) . ?
C1 H1A 0.9500 . ?
C2 C3 1.381(2) . ?
C2 H2A 0.9500 . ?
C3 C4 1.390(2) . ?
C3 C6 1.502(2) . ?
C4 C5 1.383(2) . ?
C4 H4A 0.9500 . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 H6D 0.9800 . ?
C6 H6E 0.9800 . ?
C6 H6F 0.9800 . ?
C11 C12 1.372(2) . ?
C11 H11A 0.9500 . ?
C12 C13 1.387(2) . ?
C12 H12A 0.9500 . ?
C13 C14 1.386(2) . ?
C13 C16 1.506(2) . ?
C14 C15 1.388(2) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C21 C22 1.360(2) . ?
C21 H21A 0.9500 . ?
C22 C23 1.449(2) . ?
C22 K1 3.2677(15) 3 ?
C22 H22A 0.9500 . ?
C23 C26 1.367(2) . ?
C23 C24 1.443(2) . ?
C23 K1 3.4021(16) 3 ?
C24 C25 1.357(2) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C26 K1 3.371(2) 3 ?
C26 H26A 0.94(2) . ?
C26 H26B 0.92(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
N3 K1 N3 117.14(4) 3 . ?
N3 K1 N2 83.64(4) 3 3 ?
N3 K1 N2 95.33(4) . 3 ?
N3 K1 N2 154.16(4) 3 . ?
N3 K1 N2 79.88(4) . . ?
N2 K1 N2 75.09(3) 3 . ?
N3 K1 N1 76.49(4) 3 . ?
N3 K1 N1 166.25(4) . . ?
N2 K1 N1 84.05(4) 3 . ?
N2 K1 N1 86.71(4) . . ?
N3 K1 C25 98.70(4) 3 . ?
N3 K1 C25 25.04(4) . . ?
N2 K1 C25 111.29(4) 3 . ?
N2 K1 C25 102.56(4) . . ?
N1 K1 C25 163.57(4) . . ?
N3 K1 C22 118.42(4) 3 3_455 ?
N3 K1 C22 94.13(4) . 3_455 ?
N2 K1 C22 148.06(4) 3 3_455 ?
N2 K1 C22 76.67(4) . 3_455 ?
N1 K1 C22 79.72(4) . 3_455 ?
C25 K1 C22 89.15(4) . 3_455 ?
N3 K1 C21 105.67(4) 3 . ?
N3 K1 C21 24.38(4) . . ?
N2 K1 C21 72.28(4) 3 . ?
N2 K1 C21 81.89(4) . . ?
N1 K1 C21 155.66(4) . . ?
C25 K1 C21 40.70(4) . . ?
C22 K1 C21 117.96(4) 3_455 . ?
N3 K1 C26 80.98(4) 3 3_455 ?
N3 K1 C26 92.10(5) . 3_455 ?
N2 K1 C26 164.61(4) 3 3_455 ?
N2 K1 C26 119.60(4) . 3_455 ?
N1 K1 C26 91.90(5) . 3_455 ?
C25 K1 C26 71.75(5) . 3_455 ?
C22 K1 C26 44.02(4) 3_455 3_455 ?
C21 K1 C26 112.44(5) . 3_455 ?
N3 K1 C23 104.19(4) 3 3_455 ?
N3 K1 C23 83.17(4) . 3_455 ?
N2 K1 C23 171.86(4) 3 3_455 ?
N2 K1 C23 96.77(4) . 3_455 ?
N1 K1 C23 95.50(4) . 3_455 ?
C25 K1 C23 70.18(4) . 3_455 ?
C22 K1 C23 24.99(4) 3_455 3_455 ?
C21 K1 C23 107.12(4) . 3_455 ?
C26 K1 C23 23.28(4) 3_455 3_455 ?
N3 K1 C11 139.00(4) 3 . ?
N3 K1 C11 101.20(4) . . ?
N2 K1 C11 78.66(4) 3 . ?
N2 K1 C11 22.05(4) . . ?
N1 K1 C11 65.17(4) . . ?
C25 K1 C11 122.14(4) . . ?
C22 K1 C11 69.59(4) 3_455 . ?
C21 K1 C11 103.63(4) . . ?
C26 K1 C11 113.09(4) 3_455 . ?
C23 K1 C11 93.75(4) 3_455 . ?
N3 K1 K1 156.85(3) 3 3_455 ?
N3 K1 K1 42.83(3) . 3_455 ?
N2 K1 K1 106.90(3) 3 3_455 ?
N2 K1 K1 47.60(3) . 3_455 ?
N1 K1 K1 124.27(3) . 3_455 ?
C25 K1 K1 58.42(3) . 3_455 ?
C22 K1 K1 62.31(3) 3_455 3_455 ?
C21 K1 K1 60.34(3) . 3_455 ?
C26 K1 K1 87.67(3) 3_455 3_455 ?
C23 K1 K1 66.65(3) 3_455 3_455 ?
C11 K1 K1 64.11(3) . 3_455 ?
C1 N1 C5 115.85(14) . . ?
C1 N1 K1 103.06(10) . . ?
C5 N1 K1 138.70(11) . . ?
C15 N2 C11 115.50(14) . . ?
C15 N2 K1 104.39(10) . 3_455 ?
C11 N2 K1 133.13(11) . 3_455 ?
C15 N2 K1 114.71(10) . . ?
C11 N2 K1 99.74(10) . . ?
K1 N2 K1 84.08(3) 3_455 . ?
C21 N3 C25 112.60(13) . . ?
C21 N3 K1 128.06(10) . 3_455 ?
C25 N3 K1 119.33(10) . 3_455 ?
C21 N3 K1 91.80(9) . . ?
C25 N3 K1 88.78(9) . . ?
K1 N3 K1 90.47(4) 3_455 . ?
N1 C1 C2 124.00(15) . . ?
N1 C1 H1A 118.0 . . ?
C2 C1 H1A 118.0 . . ?
C3 C2 C1 119.86(15) . . ?
C3 C2 H2A 120.1 . . ?
C1 C2 H2A 120.1 . . ?
C2 C3 C4 116.66(14) . . ?
C2 C3 C6 121.36(14) . . ?
C4 C3 C6 121.98(15) . . ?
C5 C4 C3 119.48(15) . . ?
C5 C4 H4A 120.3 . . ?
C3 C4 H4A 120.3 . . ?
N1 C5 C4 124.13(15) . . ?
N1 C5 H5A 117.9 . . ?
C4 C5 H5A 117.9 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C6 H6D 109.5 . . ?
H6A C6 H6D 141.1 . . ?
H6B C6 H6D 56.3 . . ?
H6C C6 H6D 56.3 . . ?
C3 C6 H6E 109.5 . . ?
H6A C6 H6E 56.3 . . ?
H6B C6 H6E 141.1 . . ?
H6C C6 H6E 56.3 . . ?
H6D C6 H6E 109.5 . . ?
C3 C6 H6F 109.5 . . ?
H6A C6 H6F 56.3 . . ?
H6B C6 H6F 56.3 . . ?
H6C C6 H6F 141.1 . . ?
H6D C6 H6F 109.5 . . ?
H6E C6 H6F 109.5 . . ?
N2 C11 C12 124.31(15) . . ?
N2 C11 K1 58.21(8) . . ?
C12 C11 K1 132.88(11) . . ?
N2 C11 H11A 117.8 . . ?
C12 C11 H11A 117.8 . . ?
K1 C11 H11A 80.5 . . ?
C11 C12 C13 119.70(15) . . ?
C11 C12 H12A 120.1 . . ?
C13 C12 H12A 120.1 . . ?
C14 C13 C12 116.88(15) . . ?
C14 C13 C16 121.97(17) . . ?
C12 C13 C16 121.15(17) . . ?
C13 C14 C15 119.30(16) . . ?
C13 C14 H14A 120.3 . . ?
C15 C14 H14A 120.3 . . ?
N2 C15 C14 124.28(15) . . ?
N2 C15 H15A 117.9 . . ?
C14 C15 H15A 117.9 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C21 C22 126.53(14) . . ?
N3 C21 K1 63.81(8) . . ?
C22 C21 K1 103.92(10) . . ?
N3 C21 H21A 116.7 . . ?
C22 C21 H21A 116.7 . . ?
K1 C21 H21A 102.9 . . ?
C21 C22 C23 121.38(14) . . ?
C21 C22 K1 117.99(10) . 3 ?
C23 C22 K1 82.70(9) . 3 ?
C21 C22 H22A 119.3 . . ?
C23 C22 H22A 119.3 . . ?
K1 C22 H22A 69.5 3 . ?
C26 C23 C24 124.21(16) . . ?
C26 C23 C22 124.29(16) . . ?
C24 C23 C22 111.49(14) . . ?
C26 C23 K1 77.10(11) . 3 ?
C24 C23 K1 123.13(10) . 3 ?
C22 C23 K1 72.31(8) . 3 ?
C25 C24 C23 121.82(15) . . ?
C25 C24 H24A 119.1 . . ?
C23 C24 H24A 119.1 . . ?
C24 C25 N3 126.14(15) . . ?
C24 C25 K1 103.13(11) . . ?
N3 C25 K1 66.19(8) . . ?
C24 C25 H25A 116.9 . . ?
N3 C25 H25A 116.9 . . ?
K1 C25 H25A 101.2 . . ?
C23 C26 K1 79.62(10) . 3 ?
C23 C26 H26A 122.0(14) . . ?
K1 C26 H26A 71.2(14) 3 . ?
C23 C26 H26B 121.5(13) . . ?
K1 C26 H26B 124.0(13) 3 . ?
H26A C26 H26B 116.4(19) . . ?

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
N3 K1 N1 C1 60.90(10) 3 . . . ?
N3 K1 N1 C1 -126.16(17) . . . . ?
N2 K1 N1 C1 145.77(11) 3 . . . ?
N2 K1 N1 C1 -138.89(10) . . . . ?
C25 K1 N1 C1 -13.8(2) . . . . ?
C22 K1 N1 C1 -61.85(10) 3_455 . . . ?
C21 K1 N1 C1 159.12(11) . . . . ?
C26 K1 N1 C1 -19.35(11) 3_455 . . . ?
C23 K1 N1 C1 -42.40(11) 3_455 . . . ?
C11 K1 N1 C1 -134.00(11) . . . . ?
K1 K1 N1 C1 -107.81(10) 3_455 . . . ?
N3 K1 N1 C5 -138.67(17) 3 . . . ?
N3 K1 N1 C5 34.3(3) . . . . ?
N2 K1 N1 C5 -53.80(17) 3 . . . ?
N2 K1 N1 C5 21.54(17) . . . . ?
C25 K1 N1 C5 146.67(17) . . . . ?
C22 K1 N1 C5 98.58(17) 3_455 . . . ?
C21 K1 N1 C5 -40.5(2) . . . . ?
C26 K1 N1 C5 141.08(17) 3_455 . . . ?
C23 K1 N1 C5 118.03(17) 3_455 . . . ?
C11 K1 N1 C5 26.43(16) . . . . ?
K1 K1 N1 C5 52.61(18) 3_455 . . . ?
N3 K1 N2 C15 -63.08(15) 3 . . . ?
N3 K1 N2 C15 70.91(11) . . . . ?
N2 K1 N2 C15 -27.43(11) 3 . . . ?
N1 K1 N2 C15 -112.14(11) . . . . ?
C25 K1 N2 C15 81.57(11) . . . . ?
C22 K1 N2 C15 167.65(12) 3_455 . . . ?
C21 K1 N2 C15 46.29(11) . . . . ?
C26 K1 N2 C15 157.54(11) 3_455 . . . ?
C23 K1 N2 C15 152.70(11) 3_455 . . . ?
C11 K1 N2 C15 -124.05(16) . . . . ?
K1 K1 N2 C15 103.14(12) 3_455 . . . ?
N3 K1 N2 C11 60.97(14) 3 . . . ?
N3 K1 N2 C11 -165.04(10) . . . . ?
N2 K1 N2 C11 96.61(9) 3 . . . ?
N1 K1 N2 C11 11.91(10) . . . . ?
C25 K1 N2 C11 -154.38(10) . . . . ?
C22 K1 N2 C11 -68.30(10) 3_455 . . . ?
C21 K1 N2 C11 170.34(10) . . . . ?
C26 K1 N2 C11 -78.41(11) 3_455 . . . ?
C23 K1 N2 C11 -83.25(10) 3_455 . . . ?
K1 K1 N2 C11 -132.81(11) 3_455 . . . ?
N3 K1 N2 K1 -166.23(8) 3 . . 3_455 ?
N3 K1 N2 K1 -32.23(3) . . . 3_455 ?
N2 K1 N2 K1 -130.58(6) 3 . . 3_455 ?
N1 K1 N2 K1 144.72(4) . . . 3_455 ?
C25 K1 N2 K1 -21.57(4) . . . 3_455 ?
C22 K1 N2 K1 64.51(4) 3_455 . . 3_455 ?
C21 K1 N2 K1 -56.85(4) . . . 3_455 ?
C26 K1 N2 K1 54.40(5) 3_455 . . 3_455 ?
C23 K1 N2 K1 49.56(4) 3_455 . . 3_455 ?
C11 K1 N2 K1 132.81(11) . . . 3_455 ?
N3 K1 N3 C21 66.68(10) 3 . . . ?
N2 K1 N3 C21 -18.89(9) 3 . . . ?
N2 K1 N3 C21 -92.69(9) . . . . ?
N1 K1 N3 C21 -105.61(17) . . . . ?
C25 K1 N3 C21 112.57(13) . . . . ?
C22 K1 N3 C21 -168.35(9) 3_455 . . . ?
C26 K1 N3 C21 147.61(9) 3_455 . . . ?
C23 K1 N3 C21 169.15(9) 3_455 . . . ?
C11 K1 N3 C21 -98.36(9) . . . . ?
K1 K1 N3 C21 -128.10(10) 3_455 . . . ?
N3 K1 N3 C25 -45.90(11) 3 . . . ?
N2 K1 N3 C25 -131.47(9) 3 . . . ?
N2 K1 N3 C25 154.74(10) . . . . ?
N1 K1 N3 C25 141.82(16) . . . . ?
C22 K1 N3 C25 79.08(9) 3_455 . . . ?
C21 K1 N3 C25 -112.57(13) . . . . ?
C26 K1 N3 C25 35.04(9) 3_455 . . . ?
C23 K1 N3 C25 56.58(9) 3_455 . . . ?
C11 K1 N3 C25 149.07(9) . . . . ?
K1 K1 N3 C25 119.33(10) 3_455 . . . ?
N3 K1 N3 K1 -165.22(3) 3 . . 3_455 ?
N2 K1 N3 K1 109.20(4) 3 . . 3_455 ?
N2 K1 N3 K1 35.41(4) . . . 3_455 ?
N1 K1 N3 K1 22.49(19) . . . 3_455 ?
C25 K1 N3 K1 -119.33(10) . . . 3_455 ?
C22 K1 N3 K1 -40.25(4) 3_455 . . 3_455 ?
C21 K1 N3 K1 128.10(10) . . . 3_455 ?
C26 K1 N3 K1 -84.29(5) 3_455 . . 3_455 ?
C23 K1 N3 K1 -62.75(4) 3_455 . . 3_455 ?
C11 K1 N3 K1 29.74(4) . . . 3_455 ?
C5 N1 C1 C2 -1.1(2) . . . . ?
K1 N1 C1 C2 164.63(14) . . . . ?
N1 C1 C2 C3 0.0(3) . . . . ?
C1 C2 C3 C4 1.0(2) . . . . ?
C1 C2 C3 C6 -179.17(15) . . . . ?
C2 C3 C4 C5 -0.9(2) . . . . ?
C6 C3 C4 C5 179.31(16) . . . . ?
C1 N1 C5 C4 1.3(3) . . . . ?
K1 N1 C5 C4 -157.44(13) . . . . ?
C3 C4 C5 N1 -0.3(3) . . . . ?
C15 N2 C11 C12 0.4(2) . . . . ?
K1 N2 C11 C12 145.89(13) 3_455 . . . ?
K1 N2 C11 C12 -123.11(15) . . . . ?
C15 N2 C11 K1 123.49(14) . . . . ?
K1 N2 C11 K1 -91.00(12) 3_455 . . . ?
N3 K1 C11 N2 -144.48(9) 3 . . . ?
N3 K1 C11 N2 15.01(10) . . . . ?
N2 K1 C11 N2 -78.24(8) 3 . . . ?
N1 K1 C11 N2 -166.88(11) . . . . ?
C25 K1 C11 N2 29.90(11) . . . . ?
C22 K1 C11 N2 105.28(10) 3_455 . . . ?
C21 K1 C11 N2 -9.84(10) . . . . ?
C26 K1 C11 N2 112.19(10) 3_455 . . . ?
C23 K1 C11 N2 98.78(10) 3_455 . . . ?
K1 K1 C11 N2 37.03(9) 3_455 . . . ?
N3 K1 C11 C12 -35.25(18) 3 . . . ?
N3 K1 C11 C12 124.24(15) . . . . ?
N2 K1 C11 C12 30.98(15) 3 . . . ?
N2 K1 C11 C12 109.23(19) . . . . ?
N1 K1 C11 C12 -57.65(15) . . . . ?
C25 K1 C11 C12 139.12(15) . . . . ?
C22 K1 C11 C12 -145.50(16) 3_455 . . . ?
C21 K1 C11 C12 99.39(15) . . . . ?
C26 K1 C11 C12 -138.59(15) 3_455 . . . ?
C23 K1 C11 C12 -151.99(15) 3_455 . . . ?
K1 K1 C11 C12 146.25(16) 3_455 . . . ?
N2 C11 C12 C13 1.0(2) . . . . ?
K1 C11 C12 C13 -75.3(2) . . . . ?
C11 C12 C13 C14 -1.9(2) . . . . ?
C11 C12 C13 C16 177.47(17) . . . . ?
C12 C13 C14 C15 1.3(2) . . . . ?
C16 C13 C14 C15 -177.99(17) . . . . ?
C11 N2 C15 C14 -0.9(2) . . . . ?
K1 N2 C15 C14 -155.69(14) 3_455 . . . ?
K1 N2 C15 C14 114.27(15) . . . . ?
C13 C14 C15 N2 0.1(3) . . . . ?
C25 N3 C21 C22 1.2(2) . . . . ?
K1 N3 C21 C22 179.75(11) 3_455 . . . ?
K1 N3 C21 C22 -88.24(16) . . . . ?
C25 N3 C21 K1 89.43(12) . . . . ?
K1 N3 C21 K1 -92.01(10) 3_455 . . . ?
N3 K1 C21 N3 -121.93(10) 3 . . . ?
N2 K1 C21 N3 160.21(9) 3 . . . ?
N2 K1 C21 N3 83.35(9) . . . . ?
N1 K1 C21 N3 146.27(10) . . . . ?
C25 K1 C21 N3 -36.82(9) . . . . ?
C22 K1 C21 N3 13.18(10) 3_455 . . . ?
C26 K1 C21 N3 -35.39(10) 3_455 . . . ?
C23 K1 C21 N3 -11.27(9) 3_455 . . . ?
C11 K1 C21 N3 87.07(9) . . . . ?
K1 K1 C21 N3 37.99(8) 3_455 . . . ?
N3 K1 C21 C22 2.23(11) 3 . . . ?
N3 K1 C21 C22 124.16(15) . . . . ?
N2 K1 C21 C22 -75.62(10) 3 . . . ?
N2 K1 C21 C22 -152.48(10) . . . . ?
N1 K1 C21 C22 -89.57(13) . . . . ?
C25 K1 C21 C22 87.35(11) . . . . ?
C22 K1 C21 C22 137.35(11) 3_455 . . . ?
C26 K1 C21 C22 88.77(10) 3_455 . . . ?
C23 K1 C21 C22 112.89(10) 3_455 . . . ?
C11 K1 C21 C22 -148.77(10) . . . . ?
K1 K1 C21 C22 162.16(11) 3_455 . . . ?
N3 C21 C22 C23 0.4(2) . . . . ?
K1 C21 C22 C23 -67.13(15) . . . . ?
N3 C21 C22 K1 99.35(16) . . . 3 ?
K1 C21 C22 K1 31.82(11) . . . 3 ?
C21 C22 C23 C26 178.36(17) . . . . ?
K1 C22 C23 C26 59.93(16) 3 . . . ?
C21 C22 C23 C24 -1.0(2) . . . . ?
K1 C22 C23 C24 -119.40(11) 3 . . . ?
C21 C22 C23 K1 118.43(14) . . . 3 ?
C26 C23 C24 C25 -179.35(18) . . . . ?
C22 C23 C24 C25 0.0(2) . . . . ?
K1 C23 C24 C25 -82.39(18) 3 . . . ?
C23 C24 C25 N3 1.8(3) . . . . ?
C23 C24 C25 K1 71.74(15) . . . . ?
C21 N3 C25 C24 -2.3(2) . . . . ?
K1 N3 C25 C24 179.00(13) 3_455 . . . ?
K1 N3 C25 C24 89.15(17) . . . . ?
C21 N3 C25 K1 -91.44(12) . . . . ?
K1 N3 C25 K1 89.85(8) 3_455 . . . ?
N3 K1 C25 C24 15.74(11) 3 . . . ?
N3 K1 C25 C24 -123.99(15) . . . . ?
N2 K1 C25 C24 -70.78(11) 3 . . . ?
N2 K1 C25 C24 -149.48(11) . . . . ?
N1 K1 C25 C24 87.30(18) . . . . ?
C22 K1 C25 C24 134.38(11) 3_455 . . . ?
C21 K1 C25 C24 -88.21(12) . . . . ?
C26 K1 C25 C24 93.18(11) 3_455 . . . ?
C23 K1 C25 C24 117.77(11) 3_455 . . . ?
C11 K1 C25 C24 -160.53(10) . . . . ?
K1 K1 C25 C24 -168.06(12) 3_455 . . . ?
N3 K1 C25 N3 139.73(9) 3 . . . ?
N2 K1 C25 N3 53.20(10) 3 . . . ?
N2 K1 C25 N3 -25.49(10) . . . . ?
N1 K1 C25 N3 -148.72(13) . . . . ?
C22 K1 C25 N3 -101.64(9) 3_455 . . . ?
C21 K1 C25 N3 35.78(8) . . . . ?
C26 K1 C25 N3 -142.84(10) 3_455 . . . ?
C23 K1 C25 N3 -118.24(10) 3_455 . . . ?
C11 K1 C25 N3 -36.55(10) . . . . ?
K1 K1 C25 N3 -44.08(8) 3_455 . . . ?
C24 C23 C26 K1 121.48(15) . . . 3 ?
C22 C23 C26 K1 -57.76(15) . . . 3 ?

_diffrn_measured_fraction_theta_max 0.950
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.182
_refine_diff_density_min         -0.183
_refine_diff_density_rms         0.038
_database_code_depnum_ccdc_archive 'CCDC 991855'
#######################################################################
#
#                 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_srug1306

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H29 Li N4'
_chemical_formula_sum            'C15 H29 Li N4'
_chemical_formula_weight         272.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 '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'

_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                   9.2329(16)
_cell_length_b                   13.071(3)
_cell_length_c                   14.754(2)
_cell_angle_alpha                105.504(16)
_cell_angle_beta                 91.111(13)
_cell_angle_gamma                96.930(17)
_cell_volume                     1700.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    1607
_cell_measurement_theta_min      4.0264
_cell_measurement_theta_max      71.3548

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.064
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             600
_exptl_absorpt_coefficient_mu    0.486
_exptl_absorpt_correction_T_min  0.96008
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54180
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_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            10190
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0968
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         4.03
_diffrn_reflns_theta_max         69.98
_reflns_number_total             6270
_reflns_number_gt                3423
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_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 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)+(0.1149P)²+0.0427P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6270
_refine_ls_number_parameters     389
_refine_ls_number_restraints     114
_refine_ls_R_factor_all          0.1380
_refine_ls_R_factor_gt           0.0823
_refine_ls_wR_factor_ref         0.2749
_refine_ls_wR_factor_gt          0.2131
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.020
_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
Li2 Li 0.2426(7) 0.7379(5) 0.6626(4) 0.0472(14) Uani 1 1 d . . .
Li1 Li 0.3457(7) 0.7421(5) 0.1653(4) 0.0448(14) Uani 1 1 d . . .
N1 N 0.1270(4) 0.6903(3) 0.7609(2) 0.0509(9) Uani 0.904(4) 1 d PU A 1
N6 N 0.1171(3) 0.8259(3) 0.59470(19) 0.0445(7) Uani 1 1 d . A .
N7 N 0.2582(4) 0.6355(2) 0.52247(19) 0.0456(7) Uani 1 1 d . A .
N8 N 0.4719(3) 0.7667(3) 0.6680(2) 0.0445(7) Uani 1 1 d . A .
N5 N 0.4464(3) 0.6898(3) 0.26283(19) 0.0489(8) Uani 1 1 d . . .
N2 N 0.1390(3) 0.8008(3) 0.1666(2) 0.0499(8) Uani 1 1 d . . .
N3 N 0.2639(3) 0.6339(2) 0.03259(19) 0.0432(7) Uani 1 1 d . . .
N4 N 0.5114(3) 0.8062(3) 0.08894(19) 0.0427(7) Uani 1 1 d . . .
C1 C 0.0386(6) 0.5956(5) 0.7405(3) 0.0499(11) Uani 0.904(4) 1 d PU A 1
H1A H 0.0733 0.5364 0.6980 0.060 Uiso 0.904(4) 1 calc PR A 1
C2 C -0.0950(5) 0.5767(4) 0.7750(3) 0.0549(10) Uani 0.904(4) 1 d PU A 1
H2A H -0.1497 0.5074 0.7595 0.066 Uiso 0.904(4) 1 calc PR A 1
C3 C -0.1477(5) 0.6675(4) 0.8358(3) 0.0539(10) Uani 0.904(4) 1 d PU A 1
H3A H -0.2418 0.6597 0.8600 0.065 Uiso 0.904(4) 1 calc PR A 1
C4 C -0.0661(5) 0.7632(4) 0.8590(3) 0.0486(10) Uani 0.904(4) 1 d PU A 1
H4A H -0.1039 0.8231 0.8983 0.058 Uiso 0.904(4) 1 calc PR A 1
C5 C 0.0807(5) 0.7770(4) 0.8247(3) 0.0514(10) Uani 0.904(4) 1 d PU A 1
C6 C 0.1695(6) 0.8713(4) 0.8526(4) 0.0565(12) Uani 0.904(4) 1 d PU A 1
H6A H 0.2637 0.8781 0.8283 0.068 Uiso 0.904(4) 1 calc PR A 1
H6B H 0.1376 0.9308 0.8964 0.068 Uiso 0.904(4) 1 calc PR A 1
C11 C -0.0354(4) 0.7953(4) 0.6096(3) 0.0598(11) Uani 1 1 d . . .
H11A H -0.0548 0.8258 0.6758 0.090 Uiso 1 1 calc R A .
H11B H -0.0563 0.7171 0.5937 0.090 Uiso 1 1 calc R . .
H11C H -0.0979 0.8224 0.5693 0.090 Uiso 1 1 calc R . .
C12 C 0.1464(5) 0.9432(3) 0.6269(3) 0.0609(11) Uani 1 1 d . . .
H12A H 0.1343 0.9670 0.6949 0.091 Uiso 1 1 calc R A .
H12B H 0.0778 0.9742 0.5938 0.091 Uiso 1 1 calc R . .
H12C H 0.2466 0.9666 0.6136 0.091 Uiso 1 1 calc R . .
C13 C 0.1517(5) 0.7920(3) 0.4959(2) 0.0548(10) Uani 1 1 d . . .
H13A H 0.2462 0.8320 0.4874 0.066 Uiso 1 1 calc R A .
H13B H 0.0757 0.8103 0.4569 0.066 Uiso 1 1 calc R . .
C14 C 0.1609(5) 0.6746(3) 0.4620(2) 0.0556(10) Uani 1 1 d . A .
H14A H 0.0616 0.6350 0.4587 0.067 Uiso 1 1 calc R . .
H14B H 0.1964 0.6584 0.3975 0.067 Uiso 1 1 calc R . .
C15 C 0.2221(5) 0.5206(3) 0.5075(3) 0.0536(10) Uani 1 1 d . . .
H15A H 0.2909 0.4953 0.5454 0.080 Uiso 1 1 calc R A .
H15B H 0.2287 0.4841 0.4407 0.080 Uiso 1 1 calc R . .
H15C H 0.1225 0.5049 0.5263 0.080 Uiso 1 1 calc R . .
C16 C 0.4127(4) 0.6621(3) 0.5042(3) 0.0520(9) Uani 1 1 d . . .
H16A H 0.4244 0.7283 0.4830 0.062 Uiso 1 1 calc R A .
H16B H 0.4425 0.6035 0.4532 0.062 Uiso 1 1 calc R . .
C17 C 0.5084(4) 0.6781(3) 0.5904(3) 0.0536(10) Uani 1 1 d . A .
H17A H 0.4979 0.6113 0.6106 0.064 Uiso 1 1 calc R . .
H17B H 0.6115 0.6934 0.5757 0.064 Uiso 1 1 calc R . .
C18 C 0.5297(5) 0.8694(4) 0.6526(3) 0.0645(11) Uani 1 1 d . . .
H18A H 0.4924 0.8731 0.5911 0.097 Uiso 1 1 calc R A .
H18B H 0.6366 0.8763 0.6542 0.097 Uiso 1 1 calc R . .
H18C H 0.4988 0.9277 0.7022 0.097 Uiso 1 1 calc R . .
C19 C 0.5348(5) 0.7591(4) 0.7573(3) 0.0692(13) Uani 1 1 d . . .
H19A H 0.5013 0.8134 0.8093 0.104 Uiso 1 1 calc R A .
H19B H 0.6416 0.7710 0.7572 0.104 Uiso 1 1 calc R . .
H19C H 0.5036 0.6877 0.7651 0.104 Uiso 1 1 calc R . .
C25 C 0.5064(4) 0.5969(4) 0.2419(3) 0.0544(10) Uani 1 1 d . . .
H25A H 0.4538 0.5375 0.1967 0.065 Uiso 1 1 calc R . .
C24 C 0.6349(5) 0.5806(4) 0.2795(3) 0.0591(11) Uani 1 1 d . . .
H24A H 0.6690 0.5126 0.2633 0.071 Uiso 1 1 calc R . .
C23 C 0.7149(4) 0.6713(4) 0.3443(3) 0.0535(10) Uani 1 1 d . . .
H23A H 0.8076 0.6656 0.3704 0.064 Uiso 1 1 calc R . .
C22 C 0.6608(4) 0.7637(3) 0.3686(3) 0.0504(9) Uani 1 1 d . . .
H22A H 0.7161 0.8234 0.4120 0.060 Uiso 1 1 calc R . .
C21 C 0.5192(4) 0.7766(3) 0.3308(2) 0.0486(9) Uani 1 1 d . . .
C20 C 0.4578(5) 0.8684(4) 0.3585(3) 0.0556(10) Uani 1 1 d . . .
C31 C 0.0528(5) 0.7525(4) 0.2302(3) 0.0695(13) Uani 1 1 d . . .
H31A H 0.0549 0.6749 0.2117 0.104 Uiso 1 1 calc R . .
H31B H -0.0484 0.7673 0.2266 0.104 Uiso 1 1 calc R . .
H31C H 0.0940 0.7828 0.2949 0.104 Uiso 1 1 calc R . .
C32 C 0.1335(5) 0.9167(4) 0.1949(3) 0.0684(13) Uani 1 1 d . . .
H32A H 0.1672 0.9461 0.2612 0.103 Uiso 1 1 calc R . .
H32B H 0.0328 0.9306 0.1866 0.103 Uiso 1 1 calc R . .
H32C H 0.1968 0.9508 0.1558 0.103 Uiso 1 1 calc R . .
C33 C 0.0801(4) 0.7592(3) 0.0687(3) 0.0547(10) Uani 1 1 d . . .
H33A H 0.1244 0.8062 0.0312 0.066 Uiso 1 1 calc R . .
H33B H -0.0266 0.7617 0.0670 0.066 Uiso 1 1 calc R . .
C34 C 0.1086(4) 0.6468(3) 0.0244(3) 0.0507(9) Uani 1 1 d . . .
H34A H 0.0505 0.5978 0.0549 0.061 Uiso 1 1 calc R . .
H34B H 0.0758 0.6262 -0.0431 0.061 Uiso 1 1 calc R . .
C35 C 0.2780(5) 0.5203(3) 0.0184(3) 0.0545(10) Uani 1 1 d . . .
H35A H 0.2214 0.4930 0.0645 0.082 Uiso 1 1 calc R . .
H35B H 0.3811 0.5120 0.0268 0.082 Uiso 1 1 calc R . .
H35C H 0.2409 0.4801 -0.0454 0.082 Uiso 1 1 calc R . .
C36 C 0.3505(4) 0.6759(3) -0.0353(2) 0.0482(9) Uani 1 1 d . . .
H36A H 0.3045 0.7346 -0.0500 0.058 Uiso 1 1 calc R . .
H36B H 0.3520 0.6184 -0.0945 0.058 Uiso 1 1 calc R . .
C37 C 0.5037(4) 0.7169(3) 0.0037(3) 0.0520(9) Uani 1 1 d . . .
H37A H 0.5489 0.6578 0.0183 0.062 Uiso 1 1 calc R . .
H37B H 0.5609 0.7404 -0.0449 0.062 Uiso 1 1 calc R . .
C38 C 0.4880(5) 0.9047(3) 0.0654(3) 0.0601(11) Uani 1 1 d . . .
H38A H 0.4893 0.9628 0.1235 0.090 Uiso 1 1 calc R . .
H38B H 0.3931 0.8942 0.0310 0.090 Uiso 1 1 calc R . .
H38C H 0.5657 0.9231 0.0261 0.090 Uiso 1 1 calc R . .
C39 C 0.6562(4) 0.8212(4) 0.1360(3) 0.0588(11) Uani 1 1 d . . .
H39A H 0.6709 0.7567 0.1551 0.088 Uiso 1 1 calc R . .
H39B H 0.6640 0.8828 0.1917 0.088 Uiso 1 1 calc R . .
H39C H 0.7309 0.8339 0.0926 0.088 Uiso 1 1 calc R . .
C6A C 0.004(8) 0.577(5) 0.759(4) 0.0565(12) Uani 0.10 1 d PU A 2
H6A1 H -0.0797 0.5368 0.7738 0.068 Uiso 0.096(4) 1 calc PR A 2
H6A2 H 0.0735 0.5423 0.7191 0.068 Uiso 0.096(4) 1 calc PR A 2
N1A N 0.157(3) 0.755(2) 0.7897(18) 0.0509(9) Uani 0.10 1 d PGU A 2
C1A C 0.026(3) 0.6932(19) 0.7955(19) 0.0499(11) Uani 0.10 1 d PGU A 2
C2A C -0.080(3) 0.738(2) 0.853(2) 0.0549(10) Uani 0.10 1 d PGU A 2
H2A1 H -0.1700 0.6960 0.8567 0.066 Uiso 0.096(4) 1 calc PR A 2
C3A C -0.056(3) 0.845(2) 0.9039(19) 0.0539(10) Uani 0.10 1 d PGU A 2
H3A1 H -0.1288 0.8762 0.9430 0.065 Uiso 0.096(4) 1 calc PR A 2
C4A C 0.075(3) 0.9073(19) 0.8981(19) 0.0486(10) Uani 0.10 1 d PGU A 2
H4A1 H 0.0919 0.9805 0.9331 0.058 Uiso 0.096(4) 1 calc PR A 2
C5A C 0.182(3) 0.862(2) 0.841(2) 0.0514(10) Uani 0.10 1 d PGU A 2
H5A H 0.2712 0.9045 0.8369 0.062 Uiso 0.096(4) 1 calc PR A 2
H20A H 0.369(5) 0.874(3) 0.331(3) 0.053(11) Uiso 1 1 d . . .
H20B H 0.510(6) 0.927(4) 0.414(3) 0.086(16) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Li2 N1 2.002(7) . ?
Li2 N1A 2.02(2) . ?
Li2 N8 2.101(7) . ?
Li2 N6 2.135(6) . ?
Li2 N7 2.160(7) . ?
Li1 N5 2.008(6) . ?
Li1 N4 2.139(7) . ?
Li1 N2 2.139(7) . ?
Li1 N3 2.147(7) . ?
Li1 C37 2.785(7) . ?
N1 C1 1.356(7) . ?
N1 C5 1.384(6) . ?
N6 C11 1.454(5) . ?
N6 C13 1.459(5) . ?
N6 C12 1.468(5) . ?
N7 C15 1.455(5) . ?
N7 C16 1.475(5) . ?
N7 C14 1.478(4) . ?
N8 C19 1.461(5) . ?
N8 C18 1.461(5) . ?
N8 C17 1.472(5) . ?
N5 C25 1.359(5) . ?
N5 C21 1.388(5) . ?
N2 C31 1.462(5) . ?
N2 C32 1.467(5) . ?
N2 C33 1.469(4) . ?
N3 C35 1.465(5) . ?
N3 C36 1.470(5) . ?
N3 C34 1.471(5) . ?
N4 C38 1.457(5) . ?
N4 C39 1.462(5) . ?
N4 C37 1.464(5) . ?
C1 C2 1.364(7) . ?
C1 H1A 0.9500 . ?
C2 C3 1.427(6) . ?
C2 H2A 0.9500 . ?
C3 C4 1.336(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.464(7) . ?
C4 H4A 0.9500 . ?
C5 C6 1.354(7) . ?
C6 H6A 0.9500 . ?
C6 H6B 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.495(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.488(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C25 C24 1.363(6) . ?
C25 H25A 0.9500 . ?
C24 C23 1.421(6) . ?
C24 H24A 0.9500 . ?
C23 C22 1.326(6) . ?
C23 H23A 0.9500 . ?
C22 C21 1.457(5) . ?
C22 H22A 0.9500 . ?
C21 C20 1.356(6) . ?
C20 H20A 0.93(4) . ?
C20 H20B 1.02(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.498(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.496(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C6A C1A 1.45(7) . ?
C6A H6A1 0.9500 . ?
C6A H6A2 0.9500 . ?
N1A C1A 1.3900 . ?
N1A C5A 1.3900 . ?
C1A C2A 1.3900 . ?
C2A C3A 1.3900 . ?
C2A H2A1 0.9500 . ?
C3A C4A 1.3900 . ?
C3A H3A1 0.9500 . ?
C4A C5A 1.3900 . ?
C4A H4A1 0.9500 . ?
C5A H5A 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 Li2 N1A 24.4(9) . . ?
N1 Li2 N8 124.1(3) . . ?
N1A Li2 N8 114.1(9) . . ?
N1 Li2 N6 110.1(3) . . ?
N1A Li2 N6 104.2(8) . . ?
N8 Li2 N6 119.7(3) . . ?
N1 Li2 N7 122.9(4) . . ?
N1A Li2 N7 147.3(10) . . ?
N8 Li2 N7 86.3(3) . . ?
N6 Li2 N7 85.1(2) . . ?
N5 Li1 N4 107.5(3) . . ?
N5 Li1 N2 129.9(3) . . ?
N4 Li1 N2 116.8(3) . . ?
N5 Li1 N3 120.9(3) . . ?
N4 Li1 N3 86.8(2) . . ?
N2 Li1 N3 85.1(2) . . ?
N5 Li1 C37 110.9(3) . . ?
N4 Li1 C37 31.23(14) . . ?
N2 Li1 C37 119.1(2) . . ?
N3 Li1 C37 57.64(18) . . ?
C1 N1 C5 117.8(4) . . ?
C1 N1 Li2 121.9(3) . . ?
C5 N1 Li2 110.7(4) . . ?
C11 N6 C13 112.8(3) . . ?
C11 N6 C12 107.5(3) . . ?
C13 N6 C12 108.3(3) . . ?
C11 N6 Li2 106.7(3) . . ?
C13 N6 Li2 104.5(3) . . ?
C12 N6 Li2 117.2(3) . . ?
C15 N7 C16 110.4(3) . . ?
C15 N7 C14 110.5(3) . . ?
C16 N7 C14 110.8(3) . . ?
C15 N7 Li2 117.9(3) . . ?
C16 N7 Li2 102.2(3) . . ?
C14 N7 Li2 104.6(3) . . ?
C19 N8 C18 109.1(3) . . ?
C19 N8 C17 109.9(3) . . ?
C18 N8 C17 110.2(3) . . ?
C19 N8 Li2 111.2(3) . . ?
C18 N8 Li2 114.0(3) . . ?
C17 N8 Li2 102.2(3) . . ?
C25 N5 C21 117.8(3) . . ?
C25 N5 Li1 123.0(3) . . ?
C21 N5 Li1 109.5(3) . . ?
C31 N2 C32 108.7(4) . . ?
C31 N2 C33 111.6(3) . . ?
C32 N2 C33 107.7(3) . . ?
C31 N2 Li1 105.3(3) . . ?
C32 N2 Li1 119.5(3) . . ?
C33 N2 Li1 104.0(3) . . ?
C35 N3 C36 109.8(3) . . ?
C35 N3 C34 109.4(3) . . ?
C36 N3 C34 112.2(3) . . ?
C35 N3 Li1 117.3(3) . . ?
C36 N3 Li1 102.6(3) . . ?
C34 N3 Li1 105.4(3) . . ?
C38 N4 C39 108.9(3) . . ?
C38 N4 C37 110.7(3) . . ?
C39 N4 C37 108.8(3) . . ?
C38 N4 Li1 116.6(3) . . ?
C39 N4 Li1 112.0(3) . . ?
C37 N4 Li1 99.5(3) . . ?
N1 C1 C2 126.5(5) . . ?
N1 C1 H1A 116.7 . . ?
C2 C1 H1A 116.7 . . ?
C1 C2 C3 115.9(5) . . ?
C1 C2 H2A 122.1 . . ?
C3 C2 H2A 122.1 . . ?
C4 C3 C2 120.7(4) . . ?
C4 C3 H3A 119.7 . . ?
C2 C3 H3A 119.7 . . ?
C3 C4 C5 120.9(4) . . ?
C3 C4 H4A 119.5 . . ?
C5 C4 H4A 119.5 . . ?
C6 C5 N1 120.1(5) . . ?
C6 C5 C4 122.0(5) . . ?
N1 C5 C4 117.9(4) . . ?
C5 C6 H6A 120.0 . . ?
C5 C6 H6B 120.0 . . ?
H6A C6 H6B 120.0 . . ?
N6 C11 H11A 109.5 . . ?
N6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N6 C12 H12A 109.5 . . ?
N6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N6 C13 C14 112.8(3) . . ?
N6 C13 H13A 109.0 . . ?
C14 C13 H13A 109.0 . . ?
N6 C13 H13B 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
N7 C14 C13 113.8(3) . . ?
N7 C14 H14A 108.8 . . ?
C13 C14 H14A 108.8 . . ?
N7 C14 H14B 108.8 . . ?
C13 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
N7 C15 H15A 109.5 . . ?
N7 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N7 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N7 C16 C17 110.9(3) . . ?
N7 C16 H16A 109.5 . . ?
C17 C16 H16A 109.5 . . ?
N7 C16 H16B 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 108.0 . . ?
N8 C17 C16 111.9(3) . . ?
N8 C17 H17A 109.2 . . ?
C16 C17 H17A 109.2 . . ?
N8 C17 H17B 109.2 . . ?
C16 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
N8 C18 H18A 109.5 . . ?
N8 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N8 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N8 C19 H19A 109.5 . . ?
N8 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N8 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N5 C25 C24 126.3(4) . . ?
N5 C25 H25A 116.9 . . ?
C24 C25 H25A 116.9 . . ?
C25 C24 C23 116.1(4) . . ?
C25 C24 H24A 121.9 . . ?
C23 C24 H24A 121.9 . . ?
C22 C23 C24 120.3(4) . . ?
C22 C23 H23A 119.9 . . ?
C24 C23 H23A 119.9 . . ?
C23 C22 C21 122.0(4) . . ?
C23 C22 H22A 119.0 . . ?
C21 C22 H22A 119.0 . . ?
C20 C21 N5 119.6(4) . . ?
C20 C21 C22 123.2(4) . . ?
N5 C21 C22 117.2(4) . . ?
C21 C20 H20A 121(3) . . ?
C21 C20 H20B 116(3) . . ?
H20A C20 H20B 123(4) . . ?
N2 C31 H31A 109.5 . . ?
N2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N2 C32 H32A 109.5 . . ?
N2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N2 C33 C34 113.0(3) . . ?
N2 C33 H33A 109.0 . . ?
C34 C33 H33A 109.0 . . ?
N2 C33 H33B 109.0 . . ?
C34 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
N3 C34 C33 112.4(3) . . ?
N3 C34 H34A 109.1 . . ?
C33 C34 H34A 109.1 . . ?
N3 C34 H34B 109.1 . . ?
C33 C34 H34B 109.1 . . ?
H34A C34 H34B 107.9 . . ?
N3 C35 H35A 109.5 . . ?
N3 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N3 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N3 C36 C37 110.8(3) . . ?
N3 C36 H36A 109.5 . . ?
C37 C36 H36A 109.5 . . ?
N3 C36 H36B 109.5 . . ?
C37 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
N4 C37 C36 112.8(3) . . ?
N4 C37 Li1 49.2(2) . . ?
C36 C37 Li1 77.2(2) . . ?
N4 C37 H37A 109.0 . . ?
C36 C37 H37A 109.0 . . ?
Li1 C37 H37A 90.9 . . ?
N4 C37 H37B 109.0 . . ?
C36 C37 H37B 109.0 . . ?
Li1 C37 H37B 156.1 . . ?
H37A C37 H37B 107.8 . . ?
N4 C38 H38A 109.5 . . ?
N4 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N4 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N4 C39 H39A 109.5 . . ?
N4 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N4 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C1A C6A H6A1 120.0 . . ?
C1A C6A H6A2 120.0 . . ?
H6A1 C6A H6A2 120.0 . . ?
C1A N1A C5A 120.0 . . ?
C1A N1A Li2 118.5(17) . . ?
C5A N1A Li2 109.6(15) . . ?
C2A C1A N1A 120.0 . . ?
C2A C1A C6A 116(3) . . ?
N1A C1A C6A 123(4) . . ?
C1A C2A C3A 120.0 . . ?
C1A C2A H2A1 120.0 . . ?
C3A C2A H2A1 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A H3A1 120.0 . . ?
C2A C3A H3A1 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A H4A1 120.0 . . ?
C5A C4A H4A1 120.0 . . ?
C4A C5A N1A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
N1A C5A H5A 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1A Li2 N1 C1 169(2) . . . . ?
N8 Li2 N1 C1 -118.3(5) . . . . ?
N6 Li2 N1 C1 89.3(5) . . . . ?
N7 Li2 N1 C1 -8.1(6) . . . . ?
N1A Li2 N1 C5 24.0(19) . . . . ?
N8 Li2 N1 C5 96.5(5) . . . . ?
N6 Li2 N1 C5 -55.8(4) . . . . ?
N7 Li2 N1 C5 -153.3(3) . . . . ?
N1 Li2 N6 C11 -21.4(4) . . . . ?
N1A Li2 N6 C11 -46.2(10) . . . . ?
N8 Li2 N6 C11 -175.2(4) . . . . ?
N7 Li2 N6 C11 101.9(3) . . . . ?
N1 Li2 N6 C13 -141.2(4) . . . . ?
N1A Li2 N6 C13 -166.0(10) . . . . ?
N8 Li2 N6 C13 65.1(4) . . . . ?
N7 Li2 N6 C13 -17.8(3) . . . . ?
N1 Li2 N6 C12 99.1(4) . . . . ?
N1A Li2 N6 C12 74.3(10) . . . . ?
N8 Li2 N6 C12 -54.7(5) . . . . ?
N7 Li2 N6 C12 -137.6(3) . . . . ?
N1 Li2 N7 C15 -19.0(5) . . . . ?
N1A Li2 N7 C15 -21.1(16) . . . . ?
N8 Li2 N7 C15 109.8(3) . . . . ?
N6 Li2 N7 C15 -129.9(3) . . . . ?
N1 Li2 N7 C16 -140.3(4) . . . . ?
N1A Li2 N7 C16 -142.4(15) . . . . ?
N8 Li2 N7 C16 -11.4(3) . . . . ?
N6 Li2 N7 C16 108.9(3) . . . . ?
N1 Li2 N7 C14 104.1(4) . . . . ?
N1A Li2 N7 C14 102.0(15) . . . . ?
N8 Li2 N7 C14 -127.0(3) . . . . ?
N6 Li2 N7 C14 -6.7(3) . . . . ?
N1 Li2 N8 C19 -6.4(6) . . . . ?
N1A Li2 N8 C19 19.2(10) . . . . ?
N6 Li2 N8 C19 143.5(4) . . . . ?
N7 Li2 N8 C19 -134.3(3) . . . . ?
N1 Li2 N8 C18 -130.3(4) . . . . ?
N1A Li2 N8 C18 -104.7(10) . . . . ?
N6 Li2 N8 C18 19.6(5) . . . . ?
N7 Li2 N8 C18 101.8(3) . . . . ?
N1 Li2 N8 C17 110.8(4) . . . . ?
N1A Li2 N8 C17 136.4(10) . . . . ?
N6 Li2 N8 C17 -99.3(4) . . . . ?
N7 Li2 N8 C17 -17.0(3) . . . . ?
N4 Li1 N5 C25 -76.4(4) . . . . ?
N2 Li1 N5 C25 132.1(4) . . . . ?
N3 Li1 N5 C25 20.5(5) . . . . ?
C37 Li1 N5 C25 -43.5(5) . . . . ?
N4 Li1 N5 C21 68.6(4) . . . . ?
N2 Li1 N5 C21 -82.8(5) . . . . ?
N3 Li1 N5 C21 165.5(3) . . . . ?
C37 Li1 N5 C21 101.6(3) . . . . ?
N5 Li1 N2 C31 -25.4(6) . . . . ?
N4 Li1 N2 C31 -174.7(3) . . . . ?
N3 Li1 N2 C31 101.4(3) . . . . ?
C37 Li1 N2 C31 149.9(3) . . . . ?
N5 Li1 N2 C32 97.0(5) . . . . ?
N4 Li1 N2 C32 -52.3(4) . . . . ?
N3 Li1 N2 C32 -136.2(3) . . . . ?
C37 Li1 N2 C32 -87.7(4) . . . . ?
N5 Li1 N2 C33 -142.9(4) . . . . ?
N4 Li1 N2 C33 67.8(4) . . . . ?
N3 Li1 N2 C33 -16.1(3) . . . . ?
C37 Li1 N2 C33 32.4(4) . . . . ?
N5 Li1 N3 C35 3.1(5) . . . . ?
N4 Li1 N3 C35 111.6(3) . . . . ?
N2 Li1 N3 C35 -131.2(3) . . . . ?
C37 Li1 N3 C35 99.6(3) . . . . ?
N5 Li1 N3 C36 -117.3(4) . . . . ?
N4 Li1 N3 C36 -8.8(3) . . . . ?
N2 Li1 N3 C36 108.4(3) . . . . ?
C37 Li1 N3 C36 -20.8(2) . . . . ?
N5 Li1 N3 C34 125.1(4) . . . . ?
N4 Li1 N3 C34 -126.5(3) . . . . ?
N2 Li1 N3 C34 -9.2(3) . . . . ?
C37 Li1 N3 C34 -138.4(3) . . . . ?
N5 Li1 N4 C38 -139.4(3) . . . . ?
N2 Li1 N4 C38 16.4(5) . . . . ?
N3 Li1 N4 C38 99.2(3) . . . . ?
C37 Li1 N4 C38 118.9(4) . . . . ?
N5 Li1 N4 C39 -13.1(4) . . . . ?
N2 Li1 N4 C39 142.7(3) . . . . ?
N3 Li1 N4 C39 -134.5(3) . . . . ?
C37 Li1 N4 C39 -114.8(4) . . . . ?
N5 Li1 N4 C37 101.7(3) . . . . ?
N2 Li1 N4 C37 -102.5(4) . . . . ?
N3 Li1 N4 C37 -19.7(3) . . . . ?
C5 N1 C1 C2 1.8(6) . . . . ?
Li2 N1 C1 C2 -141.1(4) . . . . ?
N1 C1 C2 C3 2.4(7) . . . . ?
C1 C2 C3 C4 -2.4(6) . . . . ?
C2 C3 C4 C5 -1.5(6) . . . . ?
C1 N1 C5 C6 175.2(4) . . . . ?
Li2 N1 C5 C6 -38.0(5) . . . . ?
C1 N1 C5 C4 -5.7(5) . . . . ?
Li2 N1 C5 C4 141.1(4) . . . . ?
C3 C4 C5 C6 -175.2(5) . . . . ?
C3 C4 C5 N1 5.7(6) . . . . ?
C11 N6 C13 C14 -75.0(4) . . . . ?
C12 N6 C13 C14 166.1(3) . . . . ?
Li2 N6 C13 C14 40.5(4) . . . . ?
C15 N7 C14 C13 159.0(4) . . . . ?
C16 N7 C14 C13 -78.3(4) . . . . ?
Li2 N7 C14 C13 31.2(4) . . . . ?
N6 C13 C14 N7 -51.6(5) . . . . ?
C15 N7 C16 C17 -87.4(4) . . . . ?
C14 N7 C16 C17 149.9(3) . . . . ?
Li2 N7 C16 C17 38.9(4) . . . . ?
C19 N8 C17 C16 162.8(3) . . . . ?
C18 N8 C17 C16 -76.9(4) . . . . ?
Li2 N8 C17 C16 44.6(4) . . . . ?
N7 C16 C17 N8 -60.8(4) . . . . ?
C21 N5 C25 C24 -2.0(6) . . . . ?
Li1 N5 C25 C24 140.5(4) . . . . ?
N5 C25 C24 C23 -2.3(6) . . . . ?
C25 C24 C23 C22 3.1(6) . . . . ?
C24 C23 C22 C21 0.1(6) . . . . ?
C25 N5 C21 C20 -175.4(3) . . . . ?
Li1 N5 C21 C20 37.5(4) . . . . ?
C25 N5 C21 C22 5.1(5) . . . . ?
Li1 N5 C21 C22 -142.0(3) . . . . ?
C23 C22 C21 C20 176.1(4) . . . . ?
C23 C22 C21 N5 -4.3(5) . . . . ?
C31 N2 C33 C34 -73.1(4) . . . . ?
C32 N2 C33 C34 167.7(3) . . . . ?
Li1 N2 C33 C34 40.0(4) . . . . ?
C35 N3 C34 C33 160.7(3) . . . . ?
C36 N3 C34 C33 -77.2(4) . . . . ?
Li1 N3 C34 C33 33.7(4) . . . . ?
N2 C33 C34 N3 -52.9(4) . . . . ?
C35 N3 C36 C37 -88.8(4) . . . . ?
C34 N3 C36 C37 149.4(3) . . . . ?
Li1 N3 C36 C37 36.7(4) . . . . ?
C38 N4 C37 C36 -76.0(4) . . . . ?
C39 N4 C37 C36 164.5(3) . . . . ?
Li1 N4 C37 C36 47.2(4) . . . . ?
C38 N4 C37 Li1 -123.2(4) . . . . ?
C39 N4 C37 Li1 117.2(3) . . . . ?
N3 C36 C37 N4 -62.2(4) . . . . ?
N3 C36 C37 Li1 -27.4(3) . . . . ?
N5 Li1 C37 N4 -89.4(4) . . . . ?
N2 Li1 C37 N4 94.5(4) . . . . ?
N3 Li1 C37 N4 156.5(3) . . . . ?
N5 Li1 C37 C36 134.5(4) . . . . ?
N4 Li1 C37 C36 -136.1(4) . . . . ?
N2 Li1 C37 C36 -41.6(4) . . . . ?
N3 Li1 C37 C36 20.4(2) . . . . ?
N1 Li2 N1A C1A -29.5(17) . . . . ?
N8 Li2 N1A C1A -149.6(14) . . . . ?
N6 Li2 N1A C1A 78.1(18) . . . . ?
N7 Li2 N1A C1A -25(3) . . . . ?
N1 Li2 N1A C5A -172(2) . . . . ?
N8 Li2 N1A C5A 67.6(11) . . . . ?
N6 Li2 N1A C5A -64.7(13) . . . . ?
N7 Li2 N1A C5A -168.0(15) . . . . ?
C5A N1A C1A C2A 0.0 . . . . ?
Li2 N1A C1A C2A -138.9(18) . . . . ?
C5A N1A C1A C6A -168(4) . . . . ?
Li2 N1A C1A C6A 53(4) . . . . ?
N1A C1A C2A C3A 0.0 . . . . ?
C6A C1A C2A C3A 169(3) . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C3A C4A C5A N1A 0.0 . . . . ?
C1A N1A C5A C4A 0.0 . . . . ?
Li2 N1A C5A C4A 142.2(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        69.98
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.054
_database_code_depnum_ccdc_archive 'CCDC 991856'
#######################################################################
#
#                 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_sdr1304

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H36 N5 Na'
_chemical_formula_sum            'C18 H36 N5 Na'
_chemical_formula_weight         345.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Na Na 0.0362 0.0249 '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'
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'

_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                   8.6737(4)
_cell_length_b                   15.2476(10)
_cell_length_c                   16.1518(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.219(5)
_cell_angle_gamma                90.00
_cell_volume                     2132.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    2545
_cell_measurement_theta_min      3.3474
_cell_measurement_theta_max      26.8880

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.076
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             760
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_min  0.96580
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_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            9420
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0643
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.56
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4098
_reflns_number_gt                2328
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_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 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)+(0.0543P)²+1.0879P] 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         4098
_refine_ls_number_parameters     224
_refine_ls_number_restraints     117
_refine_ls_R_factor_all          0.1227
_refine_ls_R_factor_gt           0.0615
_refine_ls_wR_factor_ref         0.1577
_refine_ls_wR_factor_gt          0.1284
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      2.430
_refine_ls_shift/su_max          0.003
_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
Na1 Na 0.2292(2) 0.26030(15) 0.31877(14) 0.0354(7) Uani 1 1 d . . .
N1 N 0.4965(5) 0.3231(3) 0.3535(3) 0.0413(14) Uani 1 1 d . A .
N2 N 0.3556(5) 0.2873(3) 0.1835(3) 0.0392(13) Uani 1 1 d . A .
N3 N 0.3773(6) 0.1556(3) 0.4204(3) 0.0428(14) Uani 1 1 d . A .
N4 N 0.1898(7) 0.4011(4) 0.3874(4) 0.0523(16) Uani 1 1 d . A .
C1 C 0.2912(8) 0.3680(5) 0.1468(5) 0.061(2) Uani 1 1 d . . .
H1A H 0.1799 0.3607 0.1350 0.091 Uiso 1 1 calc R A .
H1B H 0.3411 0.3805 0.0951 0.091 Uiso 1 1 calc R . .
H1C H 0.3097 0.4167 0.1856 0.091 Uiso 1 1 calc R . .
C2 C 0.3246(10) 0.2160(6) 0.1240(5) 0.073(3) Uani 1 1 d . . .
H2A H 0.3664 0.1610 0.1472 0.110 Uiso 1 1 calc R A .
H2B H 0.3739 0.2293 0.0723 0.110 Uiso 1 1 calc R . .
H2C H 0.2129 0.2102 0.1126 0.110 Uiso 1 1 calc R . .
C3 C 0.5212(7) 0.2960(6) 0.2028(4) 0.058(2) Uani 1 1 d . . .
H3A H 0.5701 0.3200 0.1537 0.070 Uiso 1 1 calc R A .
H3B H 0.5654 0.2371 0.2141 0.070 Uiso 1 1 calc R . .
C4 C 0.5606(7) 0.3545(5) 0.2764(5) 0.055(2) Uani 1 1 d . A .
H4A H 0.6743 0.3584 0.2848 0.066 Uiso 1 1 calc R . .
H4B H 0.5208 0.4142 0.2641 0.066 Uiso 1 1 calc R . .
C5 C 0.3087(9) 0.1091(6) 0.4889(6) 0.078(3) Uani 1 1 d . . .
H5A H 0.2891 0.1507 0.5334 0.117 Uiso 1 1 calc R A .
H5B H 0.3800 0.0635 0.5103 0.117 Uiso 1 1 calc R . .
H5C H 0.2112 0.0820 0.4689 0.117 Uiso 1 1 calc R . .
C6 C 0.4037(9) 0.0925(5) 0.3543(5) 0.067(2) Uani 1 1 d . A .
H6A H 0.4502 0.1227 0.3082 0.101 Uiso 1 1 calc R . .
H6B H 0.3051 0.0665 0.3346 0.101 Uiso 1 1 calc R . .
H6C H 0.4735 0.0463 0.3757 0.101 Uiso 1 1 calc R . .
C7 C 0.5216(7) 0.1967(5) 0.4513(4) 0.0478(18) Uani 1 1 d . . .
H7A H 0.5950 0.1499 0.4695 0.057 Uiso 1 1 calc R A .
H7B H 0.5005 0.2322 0.5007 0.057 Uiso 1 1 calc R . .
C8 C 0.5974(7) 0.2541(5) 0.3904(4) 0.0495(18) Uani 1 1 d . A .
H8A H 0.6889 0.2821 0.4187 0.059 Uiso 1 1 calc R . .
H8B H 0.6343 0.2169 0.3453 0.059 Uiso 1 1 calc R . .
C9 C 0.1494(12) 0.3717(6) 0.4694(6) 0.096(3) Uani 1 1 d . A .
H9A H 0.2346 0.3372 0.4950 0.144 Uiso 1 1 calc R . .
H9B H 0.0561 0.3354 0.4642 0.144 Uiso 1 1 calc R . .
H9C H 0.1303 0.4228 0.5042 0.144 Uiso 1 1 calc R . .
C10 C 0.0625(9) 0.4531(6) 0.3485(6) 0.078(3) Uani 1 1 d . . .
H10A H 0.0910 0.4734 0.2938 0.117 Uiso 1 1 calc R A .
H10B H 0.0423 0.5039 0.3835 0.117 Uiso 1 1 calc R . .
H10C H -0.0306 0.4168 0.3422 0.117 Uiso 1 1 calc R . .
C11 C 0.3344(10) 0.4510(5) 0.3909(5) 0.068(2) Uani 1 1 d . . .
H11A H 0.3284 0.4974 0.4335 0.082 Uiso 1 1 calc R A .
H11B H 0.3449 0.4802 0.3368 0.082 Uiso 1 1 calc R . .
C12 C 0.4774(9) 0.3963(5) 0.4109(5) 0.064(2) Uani 1 1 d . A .
H12A H 0.5694 0.4347 0.4101 0.077 Uiso 1 1 calc R . .
H12B H 0.4727 0.3726 0.4678 0.077 Uiso 1 1 calc R . .
C18 C -0.0818(11) 0.2287(8) 0.1808(7) 0.089(4) Uani 0.860(12) 1 d PU A 1
H18A H -0.0218 0.2807 0.1861 0.107 Uiso 0.860(12) 1 calc PR A 1
H18B H -0.1323 0.2140 0.1289 0.107 Uiso 0.860(12) 1 calc PR A 1
N5 N -0.0216(13) 0.1965(6) 0.3234(6) 0.060(2) Uani 0.860(12) 1 d PU A 1
C13 C -0.0953(9) 0.1751(7) 0.2475(6) 0.064(3) Uani 0.860(12) 1 d PU A 1
C14 C -0.1860(13) 0.0947(7) 0.2437(7) 0.070(3) Uani 0.860(12) 1 d PU A 1
H14 H -0.2353 0.0765 0.1925 0.084 Uiso 0.860(12) 1 calc PR A 1
C15 C -0.2002(11) 0.0461(7) 0.3126(9) 0.079(3) Uani 0.860(12) 1 d PU A 1
H15 H -0.2592 -0.0064 0.3091 0.095 Uiso 0.860(12) 1 calc PR A 1
C16 C -0.1307(11) 0.0708(7) 0.3883(8) 0.075(3) Uani 0.860(12) 1 d PU A 1
H16 H -0.1420 0.0372 0.4371 0.091 Uiso 0.860(12) 1 calc PR A 1
C17 C -0.0468(11) 0.1447(7) 0.3892(6) 0.065(3) Uani 0.860(12) 1 d PU A 1
H17 H -0.0004 0.1624 0.4413 0.078 Uiso 0.860(12) 1 calc PR A 1
C18A C -0.0462(11) 0.3151(7) 0.2115(6) 0.089(4) Uani 0.14 1 d PRDU A 2
H18C H -0.0802 0.3342 0.1575 0.107 Uiso 0.140(12) 1 calc PR A 2
H18D H 0.0092 0.3541 0.2481 0.107 Uiso 0.140(12) 1 calc PR A 2
C13A C -0.078(6) 0.230(2) 0.237(2) 0.064(3) Uani 0.14 1 d PGDU A 2
C14A C -0.158(5) 0.168(2) 0.188(2) 0.070(3) Uani 0.14 1 d PGDU A 2
H14A H -0.1908 0.1814 0.1328 0.084 Uiso 0.140(12) 1 calc PR A 2
C15A C -0.189(6) 0.086(2) 0.221(3) 0.079(3) Uani 0.14 1 d PGU A 2
H15A H -0.2438 0.0434 0.1878 0.095 Uiso 0.140(12) 1 calc PR A 2
C16A C -0.141(6) 0.066(2) 0.302(4) 0.075(3) Uani 0.14 1 d PGDU A 2
H16A H -0.1622 0.0098 0.3247 0.091 Uiso 0.140(12) 1 calc PR A 2
C17A C -0.061(7) 0.128(3) 0.351(3) 0.065(3) Uani 0.14 1 d PGU A 2
H17A H -0.0275 0.1143 0.4065 0.078 Uiso 0.140(12) 1 calc PR A 2
N5A N -0.029(8) 0.210(3) 0.318(3) 0.060(2) Uani 0.14 1 d PGDU 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. 
;

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
Na1 N5A 2.37(6) . ?
Na1 N5 2.388(11) . ?
Na1 N4 2.448(6) . ?
Na1 N2 2.532(5) . ?
Na1 N1 2.542(5) . ?
Na1 N3 2.580(5) . ?
Na1 C13A 2.94(4) . ?
Na1 C18A 2.990(10) . ?
Na1 C6 3.011(8) . ?
Na1 C9 3.078(9) . ?
N1 C12 1.467(9) . ?
N1 C4 1.471(8) . ?
N1 C8 1.474(8) . ?
N2 C3 1.459(8) . ?
N2 C1 1.462(8) . ?
N2 C2 1.466(9) . ?
N3 C7 1.462(8) . ?
N3 C6 1.465(9) . ?
N3 C5 1.468(9) . ?
N4 C9 1.460(9) . ?
N4 C11 1.466(10) . ?
N4 C10 1.471(9) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.509(10) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.497(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.515(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C18 C13 1.363(13) . ?
C18 H18A 0.9500 . ?
C18 H18B 0.9500 . ?
N5 C17 1.352(12) . ?
N5 C13 1.388(13) . ?
C13 C14 1.456(14) . ?
C14 C15 1.349(15) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(16) . ?
C15 H15 0.9500 . ?
C16 C17 1.341(13) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18A C13A 1.40(3) . ?
C18A H18C 0.9500 . ?
C18A H18D 0.9500 . ?
C13A C14A 1.3900 . ?
C13A N5A 1.3900 . ?
C14A C15A 1.3900 . ?
C14A H14A 0.9500 . ?
C15A C16A 1.3900 . ?
C15A H15A 0.9500 . ?
C16A C17A 1.3900 . ?
C16A H16A 0.9500 . ?
C17A N5A 1.3900 . ?
C17A H17A 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
N5A Na1 N5 5.5(13) . . ?
N5A Na1 N4 97.5(14) . . ?
N5 Na1 N4 101.1(3) . . ?
N5A Na1 N2 120.4(11) . . ?
N5 Na1 N2 122.2(3) . . ?
N4 Na1 N2 109.0(2) . . ?
N5A Na1 N1 166.9(12) . . ?
N5 Na1 N1 165.4(3) . . ?
N4 Na1 N1 73.7(2) . . ?
N2 Na1 N1 72.25(17) . . ?
N5A Na1 N3 103.8(10) . . ?
N5 Na1 N3 98.6(3) . . ?
N4 Na1 N3 109.4(2) . . ?
N2 Na1 N3 115.17(18) . . ?
N1 Na1 N3 71.17(17) . . ?
N5A Na1 C13A 27.8(5) . . ?
N5 Na1 C13A 31.4(8) . . ?
N4 Na1 C13A 101.3(9) . . ?
N2 Na1 C13A 93.6(9) . . ?
N1 Na1 C13A 161.8(6) . . ?
N3 Na1 C13A 126.4(6) . . ?
N5A Na1 C18A 50.5(9) . . ?
N5 Na1 C18A 55.4(3) . . ?
N4 Na1 C18A 83.7(3) . . ?
N2 Na1 C18A 79.9(2) . . ?
N1 Na1 C18A 135.4(2) . . ?
N3 Na1 C18A 153.5(2) . . ?
C13A Na1 C18A 27.2(6) . . ?
N5A Na1 C6 101.0(12) . . ?
N5 Na1 C6 95.6(3) . . ?
N4 Na1 C6 137.7(2) . . ?
N2 Na1 C6 93.7(2) . . ?
N1 Na1 C6 80.5(2) . . ?
N3 Na1 C6 29.09(19) . . ?
C13A Na1 C6 112.6(7) . . ?
C18A Na1 C6 136.4(3) . . ?
N5A Na1 C9 85.8(14) . . ?
N5 Na1 C9 87.4(4) . . ?
N4 Na1 C9 27.8(2) . . ?
N2 Na1 C9 136.0(2) . . ?
N1 Na1 C9 82.0(3) . . ?
N3 Na1 C9 88.0(2) . . ?
C13A Na1 C9 101.8(10) . . ?
C18A Na1 C9 95.5(3) . . ?
C6 Na1 C9 116.8(2) . . ?
C12 N1 C4 110.4(6) . . ?
C12 N1 C8 111.9(5) . . ?
C4 N1 C8 109.3(5) . . ?
C12 N1 Na1 107.0(4) . . ?
C4 N1 Na1 108.6(4) . . ?
C8 N1 Na1 109.5(4) . . ?
C3 N2 C1 111.1(6) . . ?
C3 N2 C2 110.4(6) . . ?
C1 N2 C2 107.8(6) . . ?
C3 N2 Na1 107.4(4) . . ?
C1 N2 Na1 108.3(4) . . ?
C2 N2 Na1 111.9(5) . . ?
C7 N3 C6 111.4(5) . . ?
C7 N3 C5 109.0(5) . . ?
C6 N3 C5 108.6(6) . . ?
C7 N3 Na1 109.8(4) . . ?
C6 N3 Na1 92.0(4) . . ?
C5 N3 Na1 124.7(4) . . ?
C9 N4 C11 111.9(7) . . ?
C9 N4 C10 109.9(6) . . ?
C11 N4 C10 110.9(6) . . ?
C9 N4 Na1 100.9(5) . . ?
C11 N4 Na1 109.4(4) . . ?
C10 N4 Na1 113.6(5) . . ?
N2 C1 H1A 109.5 . . ?
N2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C3 C4 113.5(6) . . ?
N2 C3 H3A 108.9 . . ?
C4 C3 H3A 108.9 . . ?
N2 C3 H3B 108.9 . . ?
C4 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
N1 C4 C3 113.2(6) . . ?
N1 C4 H4A 108.9 . . ?
C3 C4 H4A 108.9 . . ?
N1 C4 H4B 108.9 . . ?
C3 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
N3 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 Na1 58.9(3) . . ?
N3 C6 H6A 109.5 . . ?
Na1 C6 H6A 71.4 . . ?
N3 C6 H6B 109.5 . . ?
Na1 C6 H6B 82.1 . . ?
H6A C6 H6B 109.5 . . ?
N3 C6 H6C 109.5 . . ?
Na1 C6 H6C 166.6 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 C8 115.2(5) . . ?
N3 C7 H7A 108.5 . . ?
C8 C7 H7A 108.5 . . ?
N3 C7 H7B 108.5 . . ?
C8 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
N1 C8 C7 114.3(5) . . ?
N1 C8 H8A 108.7 . . ?
C7 C8 H8A 108.7 . . ?
N1 C8 H8B 108.7 . . ?
C7 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
N4 C9 Na1 51.4(4) . . ?
N4 C9 H9A 109.5 . . ?
Na1 C9 H9A 80.7 . . ?
N4 C9 H9B 109.5 . . ?
Na1 C9 H9B 80.8 . . ?
H9A C9 H9B 109.5 . . ?
N4 C9 H9C 109.5 . . ?
Na1 C9 H9C 160.8 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C10 H10A 109.5 . . ?
N4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N4 C11 C12 114.3(6) . . ?
N4 C11 H11A 108.7 . . ?
C12 C11 H11A 108.7 . . ?
N4 C11 H11B 108.7 . . ?
C12 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
N1 C12 C11 113.8(6) . . ?
N1 C12 H12A 108.8 . . ?
C11 C12 H12A 108.8 . . ?
N1 C12 H12B 108.8 . . ?
C11 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C13 C18 H18A 120.0 . . ?
C13 C18 H18B 120.0 . . ?
H18A C18 H18B 120.0 . . ?
C17 N5 C13 118.1(9) . . ?
C17 N5 Na1 116.7(6) . . ?
C13 N5 Na1 116.3(7) . . ?
C18 C13 N5 120.1(10) . . ?
C18 C13 C14 122.8(10) . . ?
N5 C13 C14 117.1(10) . . ?
C15 C14 C13 120.1(10) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 121.6(11) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C17 C16 C15 116.6(11) . . ?
C17 C16 H16 121.7 . . ?
C15 C16 H16 121.7 . . ?
C16 C17 N5 126.4(11) . . ?
C16 C17 H17 116.8 . . ?
N5 C17 H17 116.8 . . ?
C13A C18A Na1 74.4(18) . . ?
C13A C18A H18C 120.0 . . ?
Na1 C18A H18C 144.5 . . ?
C13A C18A H18D 120.0 . . ?
Na1 C18A H18D 56.9 . . ?
H18C C18A H18D 120.0 . . ?
C14A C13A N5A 120.0 . . ?
C14A C13A C18A 125(2) . . ?
N5A C13A C18A 115(2) . . ?
C14A C13A Na1 140(3) . . ?
N5A C13A Na1 52.6(19) . . ?
C18A C13A Na1 78.4(17) . . ?
C13A C14A C15A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C16A C15A C14A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C15A C16A C17A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
N5A C17A C16A 120.0 . . ?
N5A C17A H17A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C17A N5A C13A 120.0 . . ?
C17A N5A Na1 120(2) . . ?
C13A N5A Na1 100(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N5A Na1 N1 C12 -36(5) . . . . ?
N5 Na1 N1 C12 -57.9(14) . . . . ?
N4 Na1 N1 C12 12.8(4) . . . . ?
N2 Na1 N1 C12 129.6(5) . . . . ?
N3 Na1 N1 C12 -104.9(5) . . . . ?
C13A Na1 N1 C12 89(3) . . . . ?
C18A Na1 N1 C12 75.5(6) . . . . ?
C6 Na1 N1 C12 -133.3(5) . . . . ?
C9 Na1 N1 C12 -14.3(5) . . . . ?
N5A Na1 N1 C4 -155(5) . . . . ?
N5 Na1 N1 C4 -177.1(12) . . . . ?
N4 Na1 N1 C4 -106.4(5) . . . . ?
N2 Na1 N1 C4 10.4(4) . . . . ?
N3 Na1 N1 C4 135.9(5) . . . . ?
C13A Na1 N1 C4 -30(3) . . . . ?
C18A Na1 N1 C4 -43.8(6) . . . . ?
C6 Na1 N1 C4 107.4(5) . . . . ?
C9 Na1 N1 C4 -133.5(5) . . . . ?
N5A Na1 N1 C8 86(5) . . . . ?
N5 Na1 N1 C8 63.6(13) . . . . ?
N4 Na1 N1 C8 134.3(4) . . . . ?
N2 Na1 N1 C8 -108.9(4) . . . . ?
N3 Na1 N1 C8 16.6(4) . . . . ?
C13A Na1 N1 C8 -149(3) . . . . ?
C18A Na1 N1 C8 -163.1(4) . . . . ?
C6 Na1 N1 C8 -11.9(4) . . . . ?
C9 Na1 N1 C8 107.2(4) . . . . ?
N5A Na1 N2 C3 -166.0(16) . . . . ?
N5 Na1 N2 C3 -160.0(5) . . . . ?
N4 Na1 N2 C3 82.8(5) . . . . ?
N1 Na1 N2 C3 17.8(4) . . . . ?
N3 Na1 N2 C3 -40.5(5) . . . . ?
C13A Na1 N2 C3 -173.9(9) . . . . ?
C18A Na1 N2 C3 162.5(5) . . . . ?
C6 Na1 N2 C3 -61.0(5) . . . . ?
C9 Na1 N2 C3 75.0(6) . . . . ?
N5A Na1 N2 C1 74.0(16) . . . . ?
N5 Na1 N2 C1 80.0(5) . . . . ?
N4 Na1 N2 C1 -37.2(4) . . . . ?
N1 Na1 N2 C1 -102.2(4) . . . . ?
N3 Na1 N2 C1 -160.5(4) . . . . ?
C13A Na1 N2 C1 66.1(9) . . . . ?
C18A Na1 N2 C1 42.5(4) . . . . ?
C6 Na1 N2 C1 179.0(4) . . . . ?
C9 Na1 N2 C1 -45.0(5) . . . . ?
N5A Na1 N2 C2 -44.7(16) . . . . ?
N5 Na1 N2 C2 -38.6(6) . . . . ?
N4 Na1 N2 C2 -155.8(4) . . . . ?
N1 Na1 N2 C2 139.2(5) . . . . ?
N3 Na1 N2 C2 80.8(4) . . . . ?
C13A Na1 N2 C2 -52.6(9) . . . . ?
C18A Na1 N2 C2 -76.2(5) . . . . ?
C6 Na1 N2 C2 60.4(4) . . . . ?
C9 Na1 N2 C2 -163.7(5) . . . . ?
N5A Na1 N3 C7 -158.6(15) . . . . ?
N5 Na1 N3 C7 -160.5(5) . . . . ?
N4 Na1 N3 C7 -55.4(5) . . . . ?
N2 Na1 N3 C7 67.7(5) . . . . ?
N1 Na1 N3 C7 8.8(4) . . . . ?
C13A Na1 N3 C7 -176.6(13) . . . . ?
C18A Na1 N3 C7 -171.7(6) . . . . ?
C6 Na1 N3 C7 113.6(6) . . . . ?
C9 Na1 N3 C7 -73.4(5) . . . . ?
N5A Na1 N3 C6 87.8(15) . . . . ?
N5 Na1 N3 C6 85.9(5) . . . . ?
N4 Na1 N3 C6 -169.0(4) . . . . ?
N2 Na1 N3 C6 -45.9(4) . . . . ?
N1 Na1 N3 C6 -104.8(4) . . . . ?
C13A Na1 N3 C6 69.8(13) . . . . ?
C18A Na1 N3 C6 74.7(7) . . . . ?
C9 Na1 N3 C6 173.0(4) . . . . ?
N5A Na1 N3 C5 -26.6(15) . . . . ?
N5 Na1 N3 C5 -28.4(7) . . . . ?
N4 Na1 N3 C5 76.6(6) . . . . ?
N2 Na1 N3 C5 -160.2(6) . . . . ?
N1 Na1 N3 C5 140.9(6) . . . . ?
C13A Na1 N3 C5 -44.5(14) . . . . ?
C18A Na1 N3 C5 -39.6(9) . . . . ?
C6 Na1 N3 C5 -114.4(7) . . . . ?
C9 Na1 N3 C5 58.6(6) . . . . ?
N5A Na1 N4 C9 66.0(10) . . . . ?
N5 Na1 N4 C9 61.8(6) . . . . ?
N2 Na1 N4 C9 -168.3(5) . . . . ?
N1 Na1 N4 C9 -104.2(5) . . . . ?
N3 Na1 N4 C9 -41.5(6) . . . . ?
C13A Na1 N4 C9 93.9(9) . . . . ?
C18A Na1 N4 C9 114.7(6) . . . . ?
C6 Na1 N4 C9 -49.5(6) . . . . ?
N5A Na1 N4 C11 -176.0(10) . . . . ?
N5 Na1 N4 C11 179.8(5) . . . . ?
N2 Na1 N4 C11 -50.3(5) . . . . ?
N1 Na1 N4 C11 13.8(5) . . . . ?
N3 Na1 N4 C11 76.5(5) . . . . ?
C13A Na1 N4 C11 -148.1(9) . . . . ?
C18A Na1 N4 C11 -127.3(5) . . . . ?
C6 Na1 N4 C11 68.5(6) . . . . ?
C9 Na1 N4 C11 118.0(8) . . . . ?
N5A Na1 N4 C10 -51.5(10) . . . . ?
N5 Na1 N4 C10 -55.7(5) . . . . ?
N2 Na1 N4 C10 74.2(5) . . . . ?
N1 Na1 N4 C10 138.3(5) . . . . ?
N3 Na1 N4 C10 -159.1(5) . . . . ?
C13A Na1 N4 C10 -23.6(9) . . . . ?
C18A Na1 N4 C10 -2.8(5) . . . . ?
C6 Na1 N4 C10 -167.0(5) . . . . ?
C9 Na1 N4 C10 -117.5(8) . . . . ?
C1 N2 C3 C4 72.6(7) . . . . ?
C2 N2 C3 C4 -167.9(6) . . . . ?
Na1 N2 C3 C4 -45.6(7) . . . . ?
C12 N1 C4 C3 -155.1(6) . . . . ?
C8 N1 C4 C3 81.4(7) . . . . ?
Na1 N1 C4 C3 -38.1(7) . . . . ?
N2 C3 C4 N1 60.1(8) . . . . ?
C7 N3 C6 Na1 -112.2(5) . . . . ?
C5 N3 C6 Na1 127.8(5) . . . . ?
N5A Na1 C6 N3 -98.7(12) . . . . ?
N5 Na1 C6 N3 -97.8(5) . . . . ?
N4 Na1 C6 N3 15.5(5) . . . . ?
N2 Na1 C6 N3 139.4(4) . . . . ?
N1 Na1 C6 N3 68.1(4) . . . . ?
C13A Na1 C6 N3 -125.1(10) . . . . ?
C18A Na1 C6 N3 -141.3(4) . . . . ?
C9 Na1 C6 N3 -7.9(5) . . . . ?
C6 N3 C7 C8 66.0(8) . . . . ?
C5 N3 C7 C8 -174.2(6) . . . . ?
Na1 N3 C7 C8 -34.4(7) . . . . ?
C12 N1 C8 C7 76.8(7) . . . . ?
C4 N1 C8 C7 -160.6(6) . . . . ?
Na1 N1 C8 C7 -41.7(6) . . . . ?
N3 C7 C8 N1 54.0(8) . . . . ?
C11 N4 C9 Na1 -116.2(6) . . . . ?
C10 N4 C9 Na1 120.2(7) . . . . ?
N5A Na1 C9 N4 -114.7(11) . . . . ?
N5 Na1 C9 N4 -120.0(5) . . . . ?
N2 Na1 C9 N4 16.1(7) . . . . ?
N1 Na1 C9 N4 70.0(5) . . . . ?
N3 Na1 C9 N4 141.2(5) . . . . ?
C13A Na1 C9 N4 -91.9(8) . . . . ?
C18A Na1 C9 N4 -65.1(5) . . . . ?
C6 Na1 C9 N4 145.1(5) . . . . ?
C9 N4 C11 C12 70.7(8) . . . . ?
C10 N4 C11 C12 -166.3(7) . . . . ?
Na1 N4 C11 C12 -40.2(8) . . . . ?
C4 N1 C12 C11 79.5(8) . . . . ?
C8 N1 C12 C11 -158.5(6) . . . . ?
Na1 N1 C12 C11 -38.6(7) . . . . ?
N4 C11 C12 N1 56.5(9) . . . . ?
N5A Na1 N5 C17 -141(16) . . . . ?
N4 Na1 N5 C17 -92.4(8) . . . . ?
N2 Na1 N5 C17 146.6(7) . . . . ?
N1 Na1 N5 C17 -25.0(18) . . . . ?
N3 Na1 N5 C17 19.5(9) . . . . ?
C13A Na1 N5 C17 174(3) . . . . ?
C18A Na1 N5 C17 -166.6(11) . . . . ?
C6 Na1 N5 C17 48.6(9) . . . . ?
C9 Na1 N5 C17 -68.1(8) . . . . ?
N5A Na1 N5 C13 72(15) . . . . ?
N4 Na1 N5 C13 120.8(8) . . . . ?
N2 Na1 N5 C13 -0.2(9) . . . . ?
N1 Na1 N5 C13 -171.8(9) . . . . ?
N3 Na1 N5 C13 -127.4(8) . . . . ?
C13A Na1 N5 C13 27.3(19) . . . . ?
C18A Na1 N5 C13 46.6(7) . . . . ?
C6 Na1 N5 C13 -98.2(8) . . . . ?
C9 Na1 N5 C13 145.1(8) . . . . ?
C17 N5 C13 C18 175.5(9) . . . . ?
Na1 N5 C13 C18 -38.1(12) . . . . ?
C17 N5 C13 C14 -4.2(12) . . . . ?
Na1 N5 C13 C14 142.2(7) . . . . ?
C18 C13 C14 C15 -177.4(10) . . . . ?
N5 C13 C14 C15 2.3(13) . . . . ?
C13 C14 C15 C16 0.4(15) . . . . ?
C14 C15 C16 C17 -1.1(14) . . . . ?
C15 C16 C17 N5 -1.0(14) . . . . ?
C13 N5 C17 C16 3.8(14) . . . . ?
Na1 N5 C17 C16 -142.5(9) . . . . ?
N5A Na1 C18A C13A -25.2(13) . . . . ?
N5 Na1 C18A C13A -22(2) . . . . ?
N4 Na1 C18A C13A -130(2) . . . . ?
N2 Na1 C18A C13A 119(2) . . . . ?
N1 Na1 C18A C13A 171(2) . . . . ?
N3 Na1 C18A C13A -9(2) . . . . ?
C6 Na1 C18A C13A 34(2) . . . . ?
C9 Na1 C18A C13A -105(2) . . . . ?
Na1 C18A C13A C14A -145(5) . . . . ?
Na1 C18A C13A N5A 38.3(19) . . . . ?
N5A Na1 C13A C14A -93(4) . . . . ?
N5 Na1 C13A C14A -85(2) . . . . ?
N4 Na1 C13A C14A -178(3) . . . . ?
N2 Na1 C13A C14A 72(3) . . . . ?
N1 Na1 C13A C14A 110(3) . . . . ?
N3 Na1 C13A C14A -53(4) . . . . ?
C18A Na1 C13A C14A 131(5) . . . . ?
C6 Na1 C13A C14A -24(3) . . . . ?
C9 Na1 C13A C14A -150(3) . . . . ?
N5 Na1 C13A N5A 8(3) . . . . ?
N4 Na1 C13A N5A -85(2) . . . . ?
N2 Na1 C13A N5A 165(2) . . . . ?
N1 Na1 C13A N5A -156(4) . . . . ?
N3 Na1 C13A N5A 40(2) . . . . ?
C18A Na1 C13A N5A -135(2) . . . . ?
C6 Na1 C13A N5A 70(2) . . . . ?
C9 Na1 C13A N5A -56(2) . . . . ?
N5A Na1 C13A C18A 135(2) . . . . ?
N5 Na1 C13A C18A 143(4) . . . . ?
N4 Na1 C13A C18A 51(2) . . . . ?
N2 Na1 C13A C18A -60(2) . . . . ?
N1 Na1 C13A C18A -21(5) . . . . ?
N3 Na1 C13A C18A 175.2(13) . . . . ?
C6 Na1 C13A C18A -155.2(17) . . . . ?
C9 Na1 C13A C18A 79(2) . . . . ?
N5A C13A C14A C15A 0.0 . . . . ?
C18A C13A C14A C15A -177(5) . . . . ?
Na1 C13A C14A C15A 66(3) . . . . ?
C13A C14A C15A C16A 0.0 . . . . ?
C14A C15A C16A C17A 0.0 . . . . ?
C15A C16A C17A N5A 0.0 . . . . ?
C16A C17A N5A C13A 0.0 . . . . ?
C16A C17A N5A Na1 -124(4) . . . . ?
C14A C13A N5A C17A 0.0 . . . . ?
C18A C13A N5A C17A 177(4) . . . . ?
Na1 C13A N5A C17A -133(4) . . . . ?
C14A C13A N5A Na1 133(4) . . . . ?
C18A C13A N5A Na1 -50(2) . . . . ?
N5 Na1 N5A C17A 5(14) . . . . ?
N4 Na1 N5A C17A -127(2) . . . . ?
N2 Na1 N5A C17A 116(2) . . . . ?
N1 Na1 N5A C17A -81(6) . . . . ?
N3 Na1 N5A C17A -15(2) . . . . ?
C13A Na1 N5A C17A 133(2) . . . . ?
C18A Na1 N5A C17A 158(3) . . . . ?
C6 Na1 N5A C17A 15(2) . . . . ?
C9 Na1 N5A C17A -102(2) . . . . ?
N5 Na1 N5A C13A -128(16) . . . . ?
N4 Na1 N5A C13A 100.1(17) . . . . ?
N2 Na1 N5A C13A -17(2) . . . . ?
N1 Na1 N5A C13A 146(4) . . . . ?
N3 Na1 N5A C13A -147.8(15) . . . . ?
C18A Na1 N5A C13A 24.7(13) . . . . ?
C6 Na1 N5A C13A -118.1(16) . . . . ?
C9 Na1 N5A C13A 125.4(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.180
_refine_diff_density_rms         0.039
_database_code_depnum_ccdc_archive 'CCDC 991857'
#######################################################################
#
#                 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_sdr1306

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H29 K N4'
_chemical_formula_sum            'C15 H29 K N4'
_chemical_formula_weight         304.52

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'
K K 0.2009 0.2494 '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                   9.1770(6)
_cell_length_b                   10.2187(8)
_cell_length_c                   10.7465(7)
_cell_angle_alpha                107.162(7)
_cell_angle_beta                 93.767(5)
_cell_angle_gamma                105.164(7)
_cell_volume                     918.15(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    3335
_cell_measurement_theta_min      3.1288
_cell_measurement_theta_max      27.7999

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             332
_exptl_absorpt_coefficient_mu    0.287
_exptl_absorpt_correction_T_min  0.95287
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_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            6705
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.14
_diffrn_reflns_theta_max         27.86
_reflns_number_total             3719
_reflns_number_gt                3059
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_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 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)+(0.0346P)²+0.2688P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3719
_refine_ls_number_parameters     206
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.1001
_refine_ls_wR_factor_gt          0.0905
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.067
_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
K1 K 0.34871(5) 0.03995(4) 0.61693(4) 0.03114(13) Uani 1 1 d . . .
N5 N 0.34799(17) -0.18425(16) 0.39344(13) 0.0302(3) Uani 1 1 d . . .
N2 N 0.2175(2) -0.11382(17) 0.79175(15) 0.0419(4) Uani 1 1 d D . .
N3 N 0.30790(18) 0.20996(16) 0.86842(14) 0.0319(4) Uani 1 1 d . . .
N4 N 0.23848(19) 0.28371(17) 0.62760(15) 0.0364(4) Uani 1 1 d . . .
C1 C 0.2894(4) -0.2303(3) 0.7718(4) 0.0695(11) Uani 0.849(5) 1 d P A 1
H1A H 0.2710 -0.2739 0.8414 0.104 Uiso 0.849(5) 1 calc PR A 1
H1B H 0.3997 -0.1912 0.7751 0.104 Uiso 0.849(5) 1 calc PR A 1
H1C H 0.2454 -0.3031 0.6857 0.104 Uiso 0.849(5) 1 calc PR A 1
C2 C 0.0554(4) -0.1730(4) 0.7751(3) 0.0668(11) Uani 0.849(5) 1 d P A 1
H2A H 0.0198 -0.2489 0.6895 0.100 Uiso 0.849(5) 1 calc PR A 1
H2B H 0.0067 -0.0976 0.7786 0.100 Uiso 0.849(5) 1 calc PR A 1
H2C H 0.0284 -0.2132 0.8457 0.100 Uiso 0.849(5) 1 calc PR A 1
C3 C 0.2814(3) -0.0115(3) 0.9242(2) 0.0440(8) Uani 0.849(5) 1 d P A 1
H3A H 0.3939 0.0086 0.9362 0.053 Uiso 0.849(5) 1 calc PR A 1
H3B H 0.2428 -0.0569 0.9899 0.053 Uiso 0.849(5) 1 calc PR A 1
C4 C 0.2453(3) 0.1257(2) 0.9515(2) 0.0519(6) Uani 1 1 d D A .
H4A H 0.1329 0.1058 0.9393 0.062 Uiso 1 1 calc R B 1
H4B H 0.2853 0.1836 1.0449 0.062 Uiso 1 1 calc R B 1
C5 C 0.4701(2) 0.2826(2) 0.9143(2) 0.0422(5) Uani 1 1 d . A .
H5A H 0.5241 0.2116 0.9144 0.063 Uiso 1 1 calc R . .
H5B H 0.4843 0.3496 1.0038 0.063 Uiso 1 1 calc R . .
H5C H 0.5111 0.3354 0.8554 0.063 Uiso 1 1 calc R . .
C6 C 0.2254(2) 0.3132(2) 0.86525(19) 0.0430(5) Uani 1 1 d . A .
H6A H 0.2502 0.3886 0.9526 0.052 Uiso 1 1 calc R . .
H6B H 0.1144 0.2638 0.8501 0.052 Uiso 1 1 calc R . .
C7 C 0.2604(3) 0.3835(2) 0.7613(2) 0.0443(5) Uani 1 1 d . A .
H7A H 0.1943 0.4464 0.7626 0.053 Uiso 1 1 calc R . .
H7B H 0.3678 0.4451 0.7843 0.053 Uiso 1 1 calc R . .
C8 C 0.0784(3) 0.2010(2) 0.5823(2) 0.0484(6) Uani 1 1 d . A .
H8A H 0.0664 0.1375 0.4915 0.073 Uiso 1 1 calc R . .
H8B H 0.0163 0.2664 0.5857 0.073 Uiso 1 1 calc R . .
H8C H 0.0448 0.1434 0.6394 0.073 Uiso 1 1 calc R . .
C9 C 0.2899(3) 0.3630(2) 0.5379(2) 0.0491(6) Uani 1 1 d . A .
H9A H 0.2263 0.4258 0.5348 0.074 Uiso 1 1 calc R . .
H9B H 0.2811 0.2954 0.4494 0.074 Uiso 1 1 calc R . .
H9C H 0.3967 0.4209 0.5692 0.074 Uiso 1 1 calc R . .
C20 C 0.3169(3) -0.0102(2) 0.2949(2) 0.0399(5) Uani 1 1 d . . .
C21 C 0.2830(2) -0.1505(2) 0.29041(17) 0.0310(4) Uani 1 1 d . . .
C22 C 0.1839(2) -0.2677(2) 0.18242(18) 0.0365(5) Uani 1 1 d . . .
H22A H 0.1390 -0.2479 0.1105 0.044 Uiso 1 1 calc R A .
C23 C 0.1532(2) -0.4048(2) 0.18083(19) 0.0410(5) Uani 1 1 d . A .
H23A H 0.0867 -0.4798 0.1088 0.049 Uiso 1 1 calc R . .
C24 C 0.2196(2) -0.4366(2) 0.28577(19) 0.0401(5) Uani 1 1 d . . .
H24A H 0.2002 -0.5321 0.2871 0.048 Uiso 1 1 calc R A .
C25 C 0.3137(2) -0.3224(2) 0.38582(18) 0.0336(4) Uani 1 1 d . A .
H25A H 0.3592 -0.3432 0.4569 0.040 Uiso 1 1 calc R . .
C3A C 0.1531(14) -0.0250(9) 0.8987(11) 0.0440(8) Uani 0.15 1 d PD A 2
H3A1 H 0.0487 -0.0300 0.8635 0.053 Uiso 0.151(5) 1 calc PR A 2
H3A2 H 0.1452 -0.0662 0.9715 0.053 Uiso 0.151(5) 1 calc PR A 2
C1A C 0.337(2) -0.172(2) 0.823(2) 0.0695(11) Uani 0.15 1 d PD A 2
H1A1 H 0.3000 -0.2357 0.8745 0.104 Uiso 0.151(5) 1 calc PR A 2
H1A2 H 0.4262 -0.0935 0.8754 0.104 Uiso 0.151(5) 1 calc PR A 2
H1A3 H 0.3647 -0.2261 0.7417 0.104 Uiso 0.151(5) 1 calc PR A 2
C2A C 0.0717(18) -0.232(2) 0.730(2) 0.0668(11) Uani 0.15 1 d PD A 2
H2A1 H 0.0369 -0.2808 0.7927 0.100 Uiso 0.151(5) 1 calc PR A 2
H2A2 H 0.0897 -0.3005 0.6511 0.100 Uiso 0.151(5) 1 calc PR A 2
H2A3 H -0.0065 -0.1911 0.7042 0.100 Uiso 0.151(5) 1 calc PR A 2
H20A H 0.386(2) 0.067(2) 0.366(2) 0.049(6) Uiso 1 1 d . . .
H20B H 0.272(2) 0.011(2) 0.227(2) 0.043(6) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 N5 2.7857(15) . ?
K1 N5 2.8151(16) 2_656 ?
K1 N3 2.8575(14) . ?
K1 N4 2.8994(16) . ?
K1 N2 2.9149(17) . ?
K1 C21 3.2540(19) 2_656 ?
K1 C20 3.269(2) 2_656 ?
K1 C20 3.327(2) . ?
K1 C21 3.3974(18) . ?
K1 K1 3.9479(8) 2_656 ?
K1 H20A 2.82(2) . ?
N5 C25 1.339(2) . ?
N5 C21 1.395(2) . ?
N5 K1 2.8151(16) 2_656 ?
N2 C2 1.429(4) . ?
N2 C1A 1.439(10) . ?
N2 C3 1.468(3) . ?
N2 C1 1.475(3) . ?
N2 C3A 1.500(8) . ?
N2 C2A 1.501(9) . ?
N3 C5 1.455(2) . ?
N3 C6 1.457(2) . ?
N3 C4 1.460(3) . ?
N4 C8 1.457(3) . ?
N4 C9 1.459(3) . ?
N4 C7 1.461(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.474(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C3A 1.466(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.506(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C20 C21 1.371(3) . ?
C20 K1 3.269(2) 2_656 ?
C20 H20A 0.97(2) . ?
C20 H20B 0.92(2) . ?
C21 C22 1.442(3) . ?
C21 K1 3.2540(19) 2_656 ?
C22 C23 1.349(3) . ?
C22 H22A 0.9500 . ?
C23 C24 1.406(3) . ?
C23 H23A 0.9500 . ?
C24 C25 1.369(3) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C1A H1A1 0.9800 . ?
C1A H1A2 0.9800 . ?
C1A H1A3 0.9800 . ?
C2A H2A1 0.9800 . ?
C2A H2A2 0.9800 . ?
C2A H2A3 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 K1 N5 90.36(4) . 2_656 ?
N5 K1 N3 165.03(5) . . ?
N5 K1 N3 100.88(4) 2_656 . ?
N5 K1 N4 127.30(5) . . ?
N5 K1 N4 94.04(5) 2_656 . ?
N3 K1 N4 62.25(4) . . ?
N5 K1 N2 101.80(5) . . ?
N5 K1 N2 131.99(5) 2_656 . ?
N3 K1 N2 63.31(5) . . ?
N4 K1 N2 113.03(5) . . ?
N5 K1 C21 96.13(5) . 2_656 ?
N5 K1 C21 25.27(4) 2_656 2_656 ?
N3 K1 C21 90.15(4) . 2_656 ?
N4 K1 C21 109.33(5) . 2_656 ?
N2 K1 C21 106.74(5) . 2_656 ?
N5 K1 C20 82.75(5) . 2_656 ?
N5 K1 C20 45.48(5) 2_656 2_656 ?
N3 K1 C20 98.04(5) . 2_656 ?
N4 K1 C20 133.14(5) . 2_656 ?
N2 K1 C20 89.79(5) . 2_656 ?
C21 K1 C20 24.27(5) 2_656 2_656 ?
N5 K1 C20 44.93(5) . . ?
N5 K1 C20 81.26(5) 2_656 . ?
N3 K1 C20 146.22(5) . . ?
N4 K1 C20 83.98(5) . . ?
N2 K1 C20 137.81(5) . . ?
C21 K1 C20 102.71(5) 2_656 . ?
C20 K1 C20 106.48(5) 2_656 . ?
N5 K1 C21 23.52(4) . . ?
N5 K1 C21 92.45(4) 2_656 . ?
N3 K1 C21 161.09(5) . . ?
N4 K1 C21 103.78(5) . . ?
N2 K1 C21 116.50(5) . . ?
C21 K1 C21 107.22(4) 2_656 . ?
C20 K1 C21 100.88(5) 2_656 . ?
C20 K1 C21 23.50(5) . . ?
N5 K1 K1 45.48(3) . 2_656 ?
N5 K1 K1 44.88(3) 2_656 2_656 ?
N3 K1 K1 144.71(4) . 2_656 ?
N4 K1 K1 118.54(4) . 2_656 ?
N2 K1 K1 128.42(4) . 2_656 ?
C21 K1 K1 55.29(3) 2_656 2_656 ?
C20 K1 K1 53.91(4) 2_656 2_656 ?
C20 K1 K1 52.56(4) . 2_656 ?
C21 K1 K1 51.93(3) . 2_656 ?
N5 K1 H20A 55.4(4) . . ?
N5 K1 H20A 67.7(5) 2_656 . ?
N3 K1 H20A 138.3(4) . . ?
N4 K1 H20A 78.2(4) . . ?
N2 K1 H20A 153.2(5) . . ?
C21 K1 H20A 91.0(4) 2_656 . ?
C20 K1 H20A 99.8(4) 2_656 . ?
C20 K1 H20A 15.5(4) . . ?
C21 K1 H20A 37.2(4) . . ?
K1 K1 H20A 47.9(4) 2_656 . ?
C25 N5 C21 118.05(15) . . ?
C25 N5 K1 124.93(11) . . ?
C21 N5 K1 103.66(10) . . ?
C25 N5 K1 118.46(12) . 2_656 ?
C21 N5 K1 95.24(11) . 2_656 ?
K1 N5 K1 89.64(4) . 2_656 ?
C2 N2 C1A 129.6(10) . . ?
C2 N2 C3 112.6(2) . . ?
C1A N2 C3 81.2(9) . . ?
C2 N2 C1 109.3(2) . . ?
C3 N2 C1 107.4(2) . . ?
C2 N2 C3A 69.7(4) . . ?
C1A N2 C3A 120.8(11) . . ?
C3 N2 C3A 45.7(5) . . ?
C1 N2 C3A 138.4(5) . . ?
C1A N2 C2A 110.5(13) . . ?
C3 N2 C2A 135.9(9) . . ?
C1 N2 C2A 85.2(10) . . ?
C3A N2 C2A 97.1(10) . . ?
C2 N2 K1 119.09(18) . . ?
C1A N2 K1 102.3(10) . . ?
C3 N2 K1 103.72(13) . . ?
C1 N2 K1 103.88(17) . . ?
C3A N2 K1 112.6(4) . . ?
C2A N2 K1 114.1(9) . . ?
C5 N3 C6 110.51(16) . . ?
C5 N3 C4 110.55(17) . . ?
C6 N3 C4 110.92(16) . . ?
C5 N3 K1 95.01(10) . . ?
C6 N3 K1 115.33(11) . . ?
C4 N3 K1 113.47(11) . . ?
C8 N4 C9 109.09(16) . . ?
C8 N4 C7 111.20(16) . . ?
C9 N4 C7 109.67(16) . . ?
C8 N4 K1 95.75(12) . . ?
C9 N4 K1 117.46(12) . . ?
C7 N4 K1 112.85(11) . . ?
N2 C1 H1A 109.5 . . ?
N2 C1 H1B 109.5 . . ?
N2 C1 H1C 109.5 . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
N2 C3 C4 114.76(19) . . ?
N2 C3 H3A 108.6 . . ?
C4 C3 H3A 108.6 . . ?
N2 C3 H3B 108.6 . . ?
C4 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
N3 C4 C3A 123.3(5) . . ?
N3 C4 C3 114.22(18) . . ?
C3A C4 C3 46.2(5) . . ?
N3 C4 H4A 108.7 . . ?
C3A C4 H4A 62.9 . . ?
C3 C4 H4A 108.7 . . ?
N3 C4 H4B 108.7 . . ?
C3A C4 H4B 127.7 . . ?
C3 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
N3 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 C7 114.42(16) . . ?
N3 C6 H6A 108.7 . . ?
C7 C6 H6A 108.7 . . ?
N3 C6 H6B 108.7 . . ?
C7 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
N4 C7 C6 114.55(16) . . ?
N4 C7 H7A 108.6 . . ?
C6 C7 H7A 108.6 . . ?
N4 C7 H7B 108.6 . . ?
C6 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
N4 C8 H8A 109.5 . . ?
N4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N4 C9 H9A 109.5 . . ?
N4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C21 C20 K1 77.25(12) . 2_656 ?
C21 C20 K1 81.13(11) . . ?
K1 C20 K1 73.52(5) 2_656 . ?
C21 C20 H20A 122.6(13) . . ?
K1 C20 H20A 61.5(13) 2_656 . ?
K1 C20 H20A 51.1(13) . . ?
C21 C20 H20B 118.6(13) . . ?
K1 C20 H20B 136.0(13) 2_656 . ?
K1 C20 H20B 144.9(13) . . ?
H20A C20 H20B 118.8(19) . . ?
C20 C21 N5 119.41(17) . . ?
C20 C21 C22 123.21(18) . . ?
N5 C21 C22 117.37(17) . . ?
C20 C21 K1 78.48(13) . 2_656 ?
N5 C21 K1 59.49(9) . 2_656 ?
C22 C21 K1 132.98(12) . 2_656 ?
C20 C21 K1 75.36(11) . . ?
N5 C21 K1 52.82(8) . . ?
C22 C21 K1 147.62(12) . . ?
K1 C21 K1 72.78(4) 2_656 . ?
C23 C22 C21 121.75(18) . . ?
C23 C22 H22A 119.1 . . ?
C21 C22 H22A 119.1 . . ?
C22 C23 C24 120.03(18) . . ?
C22 C23 H23A 120.0 . . ?
C24 C23 H23A 120.0 . . ?
C25 C24 C23 116.36(19) . . ?
C25 C24 H24A 121.8 . . ?
C23 C24 H24A 121.8 . . ?
N5 C25 C24 126.43(18) . . ?
N5 C25 H25A 116.8 . . ?
C24 C25 H25A 116.8 . . ?
C4 C3A N2 113.3(7) . . ?
C4 C3A H3A1 108.9 . . ?
N2 C3A H3A1 108.9 . . ?
C4 C3A H3A2 108.9 . . ?
N2 C3A H3A2 108.9 . . ?
H3A1 C3A H3A2 107.7 . . ?
N2 C1A H1A1 109.5 . . ?
N2 C1A H1A2 109.5 . . ?
H1A1 C1A H1A2 109.5 . . ?
N2 C1A H1A3 109.5 . . ?
H1A1 C1A H1A3 109.5 . . ?
H1A2 C1A H1A3 109.5 . . ?
N2 C2A H2A1 109.5 . . ?
N2 C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
N2 C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?

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
N5 K1 N5 C25 125.23(16) 2_656 . . . ?
N3 K1 N5 C25 -13.7(3) . . . . ?
N4 K1 N5 C25 -139.41(14) . . . . ?
N2 K1 N5 C25 -7.99(15) . . . . ?
C21 K1 N5 C25 100.57(15) 2_656 . . . ?
C20 K1 N5 C25 80.27(15) 2_656 . . . ?
C20 K1 N5 C25 -157.56(18) . . . . ?
C21 K1 N5 C25 -139.5(2) . . . . ?
K1 K1 N5 C25 125.23(16) 2_656 . . . ?
N5 K1 N5 C21 -95.30(11) 2_656 . . . ?
N3 K1 N5 C21 125.73(18) . . . . ?
N4 K1 N5 C21 0.05(13) . . . . ?
N2 K1 N5 C21 131.47(11) . . . . ?
C21 K1 N5 C21 -119.96(10) 2_656 . . . ?
C20 K1 N5 C21 -140.26(12) 2_656 . . . ?
C20 K1 N5 C21 -18.10(11) . . . . ?
K1 K1 N5 C21 -95.30(11) 2_656 . . . ?
N5 K1 N5 K1 0.0 2_656 . . 2_656 ?
N3 K1 N5 K1 -138.96(17) . . . 2_656 ?
N4 K1 N5 K1 95.36(6) . . . 2_656 ?
N2 K1 N5 K1 -133.22(5) . . . 2_656 ?
C21 K1 N5 K1 -24.66(5) 2_656 . . 2_656 ?
C20 K1 N5 K1 -44.96(5) 2_656 . . 2_656 ?
C20 K1 N5 K1 77.21(7) . . . 2_656 ?
C21 K1 N5 K1 95.30(11) . . . 2_656 ?
N5 K1 N2 C2 -80.81(19) . . . . ?
N5 K1 N2 C2 177.84(18) 2_656 . . . ?
N3 K1 N2 C2 97.54(19) . . . . ?
N4 K1 N2 C2 58.79(19) . . . . ?
C21 K1 N2 C2 179.01(18) 2_656 . . . ?
C20 K1 N2 C2 -163.36(19) 2_656 . . . ?
C20 K1 N2 C2 -48.6(2) . . . . ?
C21 K1 N2 C2 -61.3(2) . . . . ?
K1 K1 N2 C2 -122.35(18) 2_656 . . . ?
N5 K1 N2 C1A 69.4(9) . . . . ?
N5 K1 N2 C1A -31.9(9) 2_656 . . . ?
N3 K1 N2 C1A -112.2(9) . . . . ?
N4 K1 N2 C1A -151.0(9) . . . . ?
C21 K1 N2 C1A -30.8(9) 2_656 . . . ?
C20 K1 N2 C1A -13.1(9) 2_656 . . . ?
C20 K1 N2 C1A 101.6(9) . . . . ?
C21 K1 N2 C1A 88.9(9) . . . . ?
K1 K1 N2 C1A 27.9(9) 2_656 . . . ?
N5 K1 N2 C3 153.20(14) . . . . ?
N5 K1 N2 C3 51.85(16) 2_656 . . . ?
N3 K1 N2 C3 -28.46(14) . . . . ?
N4 K1 N2 C3 -67.20(15) . . . . ?
C21 K1 N2 C3 53.02(15) 2_656 . . . ?
C20 K1 N2 C3 70.65(15) 2_656 . . . ?
C20 K1 N2 C3 -174.62(13) . . . . ?
C21 K1 N2 C3 172.72(13) . . . . ?
K1 K1 N2 C3 111.66(14) 2_656 . . . ?
N5 K1 N2 C1 40.99(17) . . . . ?
N5 K1 N2 C1 -60.36(18) 2_656 . . . ?
N3 K1 N2 C1 -140.66(18) . . . . ?
N4 K1 N2 C1 -179.41(16) . . . . ?
C21 K1 N2 C1 -59.19(17) 2_656 . . . ?
C20 K1 N2 C1 -41.56(17) 2_656 . . . ?
C20 K1 N2 C1 73.17(19) . . . . ?
C21 K1 N2 C1 60.51(18) . . . . ?
K1 K1 N2 C1 -0.55(18) 2_656 . . . ?
N5 K1 N2 C3A -159.4(6) . . . . ?
N5 K1 N2 C3A 99.3(6) 2_656 . . . ?
N3 K1 N2 C3A 18.9(6) . . . . ?
N4 K1 N2 C3A -19.8(6) . . . . ?
C21 K1 N2 C3A 100.4(6) 2_656 . . . ?
C20 K1 N2 C3A 118.1(6) 2_656 . . . ?
C20 K1 N2 C3A -127.2(6) . . . . ?
C21 K1 N2 C3A -139.9(6) . . . . ?
K1 K1 N2 C3A 159.1(6) 2_656 . . . ?
N5 K1 N2 C2A -49.9(11) . . . . ?
N5 K1 N2 C2A -151.3(11) 2_656 . . . ?
N3 K1 N2 C2A 128.4(11) . . . . ?
N4 K1 N2 C2A 89.7(11) . . . . ?
C21 K1 N2 C2A -150.1(11) 2_656 . . . ?
C20 K1 N2 C2A -132.5(11) 2_656 . . . ?
C20 K1 N2 C2A -17.7(11) . . . . ?
C21 K1 N2 C2A -30.4(11) . . . . ?
K1 K1 N2 C2A -91.5(11) 2_656 . . . ?
N5 K1 N3 C5 122.71(19) . . . . ?
N5 K1 N3 C5 -15.34(11) 2_656 . . . ?
N4 K1 N3 C5 -104.19(12) . . . . ?
N2 K1 N3 C5 116.42(12) . . . . ?
C21 K1 N3 C5 7.69(11) 2_656 . . . ?
C20 K1 N3 C5 30.72(12) 2_656 . . . ?
C20 K1 N3 C5 -105.86(13) . . . . ?
C21 K1 N3 C5 -149.36(15) . . . . ?
K1 K1 N3 C5 -3.16(14) 2_656 . . . ?
N5 K1 N3 C6 -121.8(2) . . . . ?
N5 K1 N3 C6 100.17(13) 2_656 . . . ?
N4 K1 N3 C6 11.32(13) . . . . ?
N2 K1 N3 C6 -128.07(14) . . . . ?
C21 K1 N3 C6 123.20(13) 2_656 . . . ?
C20 K1 N3 C6 146.23(13) 2_656 . . . ?
C20 K1 N3 C6 9.66(18) . . . . ?
C21 K1 N3 C6 -33.8(2) . . . . ?
K1 K1 N3 C6 112.35(13) 2_656 . . . ?
N5 K1 N3 C4 7.7(3) . . . . ?
N5 K1 N3 C4 -130.31(14) 2_656 . . . ?
N4 K1 N3 C4 140.84(15) . . . . ?
N2 K1 N3 C4 1.44(14) . . . . ?
C21 K1 N3 C4 -107.28(15) 2_656 . . . ?
C20 K1 N3 C4 -84.25(15) 2_656 . . . ?
C20 K1 N3 C4 139.17(15) . . . . ?
C21 K1 N3 C4 95.7(2) . . . . ?
K1 K1 N3 C4 -118.13(14) 2_656 . . . ?
N5 K1 N4 C8 65.76(12) . . . . ?
N5 K1 N4 C8 159.30(11) 2_656 . . . ?
N3 K1 N4 C8 -100.52(12) . . . . ?
N2 K1 N4 C8 -61.34(12) . . . . ?
C21 K1 N4 C8 179.93(11) 2_656 . . . ?
C20 K1 N4 C8 -174.48(11) 2_656 . . . ?
C20 K1 N4 C8 78.54(12) . . . . ?
C21 K1 N4 C8 65.78(11) . . . . ?
K1 K1 N4 C8 119.68(11) 2_656 . . . ?
N5 K1 N4 C9 -49.25(16) . . . . ?
N5 K1 N4 C9 44.29(14) 2_656 . . . ?
N3 K1 N4 C9 144.46(16) . . . . ?
N2 K1 N4 C9 -176.35(14) . . . . ?
C21 K1 N4 C9 64.92(15) 2_656 . . . ?
C20 K1 N4 C9 70.51(16) 2_656 . . . ?
C20 K1 N4 C9 -36.47(14) . . . . ?
C21 K1 N4 C9 -49.23(15) . . . . ?
K1 K1 N4 C9 4.67(15) 2_656 . . . ?
N5 K1 N4 C7 -178.34(13) . . . . ?
N5 K1 N4 C7 -84.80(14) 2_656 . . . ?
N3 K1 N4 C7 15.37(13) . . . . ?
N2 K1 N4 C7 54.56(14) . . . . ?
C21 K1 N4 C7 -64.17(14) 2_656 . . . ?
C20 K1 N4 C7 -58.58(16) 2_656 . . . ?
C20 K1 N4 C7 -165.56(14) . . . . ?
C21 K1 N4 C7 -178.32(13) . . . . ?
K1 K1 N4 C7 -124.42(13) 2_656 . . . ?
C2 N2 C3 C4 -71.0(3) . . . . ?
C1A N2 C3 C4 159.7(11) . . . . ?
C1 N2 C3 C4 168.6(2) . . . . ?
C3A N2 C3 C4 -49.3(6) . . . . ?
C2A N2 C3 C4 -90.0(15) . . . . ?
K1 N2 C3 C4 59.0(2) . . . . ?
C5 N3 C4 C3A -130.1(6) . . . . ?
C6 N3 C4 C3A 107.0(6) . . . . ?
K1 N3 C4 C3A -24.8(7) . . . . ?
C5 N3 C4 C3 -77.9(2) . . . . ?
C6 N3 C4 C3 159.17(19) . . . . ?
K1 N3 C4 C3 27.5(2) . . . . ?
N2 C3 C4 N3 -63.4(3) . . . . ?
N2 C3 C4 C3A 50.3(6) . . . . ?
C5 N3 C6 C7 68.8(2) . . . . ?
C4 N3 C6 C7 -168.19(17) . . . . ?
K1 N3 C6 C7 -37.4(2) . . . . ?
C8 N4 C7 C6 64.8(2) . . . . ?
C9 N4 C7 C6 -174.44(18) . . . . ?
K1 N4 C7 C6 -41.4(2) . . . . ?
N3 C6 C7 N4 54.6(2) . . . . ?
N5 K1 C20 C21 18.11(10) . . . . ?
N5 K1 C20 C21 117.50(12) 2_656 . . . ?
N3 K1 C20 C21 -145.98(11) . . . . ?
N4 K1 C20 C21 -147.46(13) . . . . ?
N2 K1 C20 C21 -29.47(16) . . . . ?
C21 K1 C20 C21 104.03(12) 2_656 . . . ?
C20 K1 C20 C21 79.24(12) 2_656 . . . ?
K1 K1 C20 C21 79.24(12) 2_656 . . . ?
N5 K1 C20 K1 -61.13(6) . . . 2_656 ?
N5 K1 C20 K1 38.26(4) 2_656 . . 2_656 ?
N3 K1 C20 K1 134.78(8) . . . 2_656 ?
N4 K1 C20 K1 133.30(5) . . . 2_656 ?
N2 K1 C20 K1 -108.71(7) . . . 2_656 ?
C21 K1 C20 K1 24.79(5) 2_656 . . 2_656 ?
C20 K1 C20 K1 0.0 2_656 . . 2_656 ?
C21 K1 C20 K1 -79.24(12) . . . 2_656 ?
K1 C20 C21 N5 44.78(15) 2_656 . . . ?
K1 C20 C21 N5 -30.21(15) . . . . ?
K1 C20 C21 C22 -134.28(17) 2_656 . . . ?
K1 C20 C21 C22 150.73(17) . . . . ?
K1 C20 C21 K1 -74.99(4) . . . 2_656 ?
K1 C20 C21 K1 74.99(4) 2_656 . . . ?
C25 N5 C21 C20 -179.48(17) . . . . ?
K1 N5 C21 C20 37.66(19) . . . . ?
K1 N5 C21 C20 -53.24(17) 2_656 . . . ?
C25 N5 C21 C22 -0.4(2) . . . . ?
K1 N5 C21 C22 -143.22(13) . . . . ?
K1 N5 C21 C22 125.87(14) 2_656 . . . ?
C25 N5 C21 K1 -126.24(16) . . . 2_656 ?
K1 N5 C21 K1 90.90(6) . . . 2_656 ?
C25 N5 C21 K1 142.86(18) . . . . ?
K1 N5 C21 K1 -90.90(6) 2_656 . . . ?
N5 K1 C21 C20 -146.63(19) . . . . ?
N5 K1 C21 C20 -61.35(13) 2_656 . . . ?
N3 K1 C21 C20 73.68(19) . . . . ?
N4 K1 C21 C20 33.42(13) . . . . ?
N2 K1 C21 C20 158.34(12) . . . . ?
C21 K1 C21 C20 -82.23(12) 2_656 . . . ?
C20 K1 C21 C20 -106.40(11) 2_656 . . . ?
K1 K1 C21 C20 -82.23(12) 2_656 . . . ?
N5 K1 C21 N5 85.28(11) 2_656 . . . ?
N3 K1 C21 N5 -139.70(14) . . . . ?
N4 K1 C21 N5 -179.96(11) . . . . ?
N2 K1 C21 N5 -55.04(12) . . . . ?
C21 K1 C21 N5 64.40(10) 2_656 . . . ?
C20 K1 C21 N5 40.22(12) 2_656 . . . ?
C20 K1 C21 N5 146.63(19) . . . . ?
K1 K1 C21 N5 64.40(10) 2_656 . . . ?
N5 K1 C21 C22 83.2(3) . . . . ?
N5 K1 C21 C22 168.5(2) 2_656 . . . ?
N3 K1 C21 C22 -56.5(3) . . . . ?
N4 K1 C21 C22 -96.8(2) . . . . ?
N2 K1 C21 C22 28.1(3) . . . . ?
C21 K1 C21 C22 147.6(3) 2_656 . . . ?
C20 K1 C21 C22 123.4(2) 2_656 . . . ?
C20 K1 C21 C22 -130.2(3) . . . . ?
K1 K1 C21 C22 147.6(3) 2_656 . . . ?
N5 K1 C21 K1 -64.40(10) . . . 2_656 ?
N5 K1 C21 K1 20.88(4) 2_656 . . 2_656 ?
N3 K1 C21 K1 155.91(13) . . . 2_656 ?
N4 K1 C21 K1 115.65(4) . . . 2_656 ?
N2 K1 C21 K1 -119.44(5) . . . 2_656 ?
C21 K1 C21 K1 0.0 2_656 . . 2_656 ?
C20 K1 C21 K1 -24.17(5) 2_656 . . 2_656 ?
C20 K1 C21 K1 82.23(12) . . . 2_656 ?
C20 C21 C22 C23 179.78(19) . . . . ?
N5 C21 C22 C23 0.7(3) . . . . ?
K1 C21 C22 C23 73.3(2) 2_656 . . . ?
K1 C21 C22 C23 -62.3(3) . . . . ?
C21 C22 C23 C24 -0.6(3) . . . . ?
C22 C23 C24 C25 0.1(3) . . . . ?
C21 N5 C25 C24 -0.1(3) . . . . ?
K1 N5 C25 C24 134.24(17) . . . . ?
K1 N5 C25 C24 -114.06(19) 2_656 . . . ?
C23 C24 C25 N5 0.2(3) . . . . ?
N3 C4 C3A N2 44.7(12) . . . . ?
C3 C4 C3A N2 -48.2(6) . . . . ?
C2 N2 C3A C4 -152.4(10) . . . . ?
C1A N2 C3A C4 82.9(15) . . . . ?
C3 N2 C3A C4 49.0(6) . . . . ?
C1 N2 C3A C4 111.1(8) . . . . ?
C2A N2 C3A C4 -158.2(13) . . . . ?
K1 N2 C3A C4 -38.3(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.852
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.043

#===END
_database_code_depnum_ccdc_archive 'CCDC 991858'
