# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        R.E.Mulvey
_publ_contact_author_email       R.E.MULVEY@STRATH.AC.UK
loop_
_publ_author_name
R.E.Mulvey
S.Robertson
J.Garden
A.R.Kennedy

data_jag133
_database_code_depnum_ccdc_archive 'CCDC 871020'
#TrackingRef '- combined cif file.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H59 N4 Na1 O2 Zn1'
_chemical_formula_sum            'C28 H59 N4 Na1 O2 Zn1'
_chemical_formula_weight         572.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Zn Zn 0.2839 1.4301 '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 b c a'

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

_cell_length_a                   16.8528(6)
_cell_length_b                   19.2437(5)
_cell_length_c                   20.3447(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6598.0(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    10839
_cell_measurement_theta_min      3.1329
_cell_measurement_theta_max      30.2714

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.4
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2496
_exptl_absorpt_coefficient_mu    0.785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.32258
_exptl_absorpt_correction_T_max  1.00000
_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           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Driffraction Xcalibur E'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26669
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_sigmaI/netI    0.0684
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.14
_diffrn_reflns_theta_max         28.00
_reflns_number_total             7941
_reflns_number_gt                5320
_reflns_threshold_expression     >2\s(I)

_computing_data_collection       ?
_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    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0333P)^2^+0.0460P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7941
_refine_ls_number_parameters     354
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.0949
_refine_ls_wR_factor_gt          0.0819
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_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
Zn1 Zn 0.057392(16) 0.218218(11) 0.553240(11) 0.01991(8) Uani 1 1 d . . .
Na1 Na 0.13582(5) 0.30928(4) 0.65521(4) 0.02053(19) Uani 1 1 d . . .
O1 O 0.16536(9) 0.32826(7) 0.54599(7) 0.0250(3) Uani 1 1 d . . .
N4 N 0.08458(11) 0.19046(8) 0.64712(8) 0.0202(4) Uani 1 1 d . . .
O2 O 0.15609(9) 0.40288(7) 0.45872(7) 0.0264(4) Uani 1 1 d . . .
C8 C 0.00022(14) 0.31429(10) 0.54930(11) 0.0221(5) Uani 1 1 d . . .
N1 N 0.04654(11) 0.36090(8) 0.50513(8) 0.0202(4) Uani 1 1 d . . .
N3 N 0.25647(11) 0.35355(9) 0.71993(9) 0.0282(4) Uani 1 1 d . . .
C10 C 0.24280(14) 0.40979(11) 0.45136(11) 0.0275(5) Uani 1 1 d . . .
N2 N 0.09699(12) 0.42516(8) 0.69868(9) 0.0235(4) Uani 1 1 d . . .
C26 C 0.15457(14) 0.14448(10) 0.65594(11) 0.0275(5) Uani 1 1 d . . .
C2 C 0.05388(17) 0.21533(12) 0.40908(11) 0.0405(7) Uani 1 1 d . . .
H2A H -0.0008 0.2322 0.4131 0.061 Uiso 1 1 calc R . .
H2B H 0.0600 0.1905 0.3673 0.061 Uiso 1 1 calc R . .
H2C H 0.0906 0.2548 0.4103 0.061 Uiso 1 1 calc R . .
C7 C -0.08280(14) 0.31993(11) 0.51896(12) 0.0299(6) Uani 1 1 d . . .
H7A H -0.1243 0.3143 0.5530 0.036 Uiso 1 1 calc R . .
H7B H -0.0906 0.2841 0.4847 0.036 Uiso 1 1 calc R . .
C9 C 0.12516(14) 0.36156(10) 0.50605(10) 0.0209(5) Uani 1 1 d . . .
C16 C 0.15824(15) 0.44628(11) 0.74572(11) 0.0320(6) Uani 1 1 d . . .
H16A H 0.1476 0.4235 0.7885 0.038 Uiso 1 1 calc R . .
H16B H 0.1548 0.4971 0.7525 0.038 Uiso 1 1 calc R . .
C21 C -0.03101(16) 0.10678(11) 0.66294(13) 0.0371(6) Uani 1 1 d . . .
H21A H -0.0394 0.1101 0.6154 0.056 Uiso 1 1 calc R . .
H21B H -0.0824 0.1042 0.6853 0.056 Uiso 1 1 calc R . .
H21C H -0.0001 0.0650 0.6729 0.056 Uiso 1 1 calc R . .
C5 C -0.00306(14) 0.40163(11) 0.46007(12) 0.0294(5) Uani 1 1 d . . .
H5A H -0.0004 0.3829 0.4148 0.035 Uiso 1 1 calc R . .
H5B H 0.0132 0.4511 0.4596 0.035 Uiso 1 1 calc R . .
C4 C 0.15544(19) 0.13822(14) 0.45335(12) 0.0542(9) Uani 1 1 d . . .
H4A H 0.1701 0.1054 0.4881 0.081 Uiso 1 1 calc R . .
H4B H 0.1933 0.1769 0.4529 0.081 Uiso 1 1 calc R . .
H4C H 0.1565 0.1145 0.4107 0.081 Uiso 1 1 calc R . .
C6 C -0.08594(15) 0.39307(11) 0.48895(13) 0.0336(6) Uani 1 1 d . . .
H6A H -0.1271 0.3962 0.4544 0.040 Uiso 1 1 calc R . .
H6B H -0.0966 0.4286 0.5230 0.040 Uiso 1 1 calc R . .
C12 C 0.27722(16) 0.44281(12) 0.51268(11) 0.0385(6) Uani 1 1 d . . .
H12A H 0.2720 0.4106 0.5497 0.058 Uiso 1 1 calc R . .
H12B H 0.2485 0.4859 0.5225 0.058 Uiso 1 1 calc R . .
H12C H 0.3334 0.4533 0.5054 0.058 Uiso 1 1 calc R . .
C23 C 0.03638(15) 0.16275(12) 0.75983(11) 0.0329(6) Uani 1 1 d . . .
H23A H 0.0499 0.2087 0.7785 0.039 Uiso 1 1 calc R . .
H23B H -0.0106 0.1450 0.7838 0.039 Uiso 1 1 calc R . .
C20 C -0.04594(14) 0.23138(11) 0.68482(12) 0.0311(6) Uani 1 1 d . . .
H20A H -0.0652 0.2371 0.6397 0.047 Uiso 1 1 calc R . .
H20B H -0.0206 0.2746 0.6994 0.047 Uiso 1 1 calc R . .
H20C H -0.0906 0.2205 0.7138 0.047 Uiso 1 1 calc R . .
C1 C 0.07234(16) 0.16599(11) 0.46623(11) 0.0316(6) Uani 1 1 d . . .
C27 C 0.14678(17) 0.07107(10) 0.62625(12) 0.0389(7) Uani 1 1 d . . .
H27A H 0.1152 0.0418 0.6557 0.058 Uiso 1 1 calc R . .
H27B H 0.1997 0.0507 0.6208 0.058 Uiso 1 1 calc R . .
H27C H 0.1206 0.0741 0.5833 0.058 Uiso 1 1 calc R . .
C22 C 0.01471(14) 0.17185(10) 0.68717(11) 0.0241(5) Uani 1 1 d . . .
C11 C 0.25070(16) 0.46057(12) 0.39467(11) 0.0399(7) Uani 1 1 d . . .
H11A H 0.2220 0.5034 0.4052 0.060 Uiso 1 1 calc R . .
H11B H 0.2284 0.4398 0.3548 0.060 Uiso 1 1 calc R . .
H11C H 0.3069 0.4713 0.3875 0.060 Uiso 1 1 calc R . .
C15 C 0.09474(16) 0.47288(10) 0.64240(12) 0.0351(6) Uani 1 1 d . . .
H15A H 0.1464 0.4728 0.6203 0.053 Uiso 1 1 calc R . .
H15B H 0.0826 0.5199 0.6578 0.053 Uiso 1 1 calc R . .
H15C H 0.0537 0.4577 0.6115 0.053 Uiso 1 1 calc R . .
C14 C 0.01946(16) 0.42499(12) 0.73053(13) 0.0395(6) Uani 1 1 d . . .
H14A H -0.0212 0.4112 0.6987 0.059 Uiso 1 1 calc R . .
H14B H 0.0076 0.4717 0.7471 0.059 Uiso 1 1 calc R . .
H14C H 0.0199 0.3920 0.7672 0.059 Uiso 1 1 calc R . .
C25 C 0.17547(15) 0.13724(12) 0.72927(11) 0.0337(6) Uani 1 1 d . . .
H25A H 0.2192 0.1033 0.7340 0.040 Uiso 1 1 calc R . .
H25B H 0.1946 0.1826 0.7459 0.040 Uiso 1 1 calc R . .
C17 C 0.24108(15) 0.42826(11) 0.72402(12) 0.0351(6) Uani 1 1 d . . .
H17A H 0.2507 0.4493 0.6803 0.042 Uiso 1 1 calc R . .
H17B H 0.2793 0.4492 0.7552 0.042 Uiso 1 1 calc R . .
C19 C 0.26116(17) 0.32325(12) 0.78594(12) 0.0395(6) Uani 1 1 d . . .
H19A H 0.2762 0.2742 0.7826 0.059 Uiso 1 1 calc R . .
H19B H 0.2094 0.3271 0.8076 0.059 Uiso 1 1 calc R . .
H19C H 0.3011 0.3483 0.8118 0.059 Uiso 1 1 calc R . .
C24 C 0.10535(16) 0.11357(13) 0.77109(12) 0.0389(6) Uani 1 1 d . . .
H24A H 0.0899 0.0657 0.7588 0.047 Uiso 1 1 calc R . .
H24B H 0.1204 0.1137 0.8181 0.047 Uiso 1 1 calc R . .
C28 C 0.22478(18) 0.17915(14) 0.62212(15) 0.0406(7) Uani 1 1 d . . .
C18 C 0.33268(15) 0.34229(14) 0.68686(13) 0.0464(7) Uani 1 1 d . . .
H18A H 0.3446 0.2925 0.6859 0.070 Uiso 1 1 calc R . .
H18B H 0.3747 0.3668 0.7108 0.070 Uiso 1 1 calc R . .
H18C H 0.3297 0.3601 0.6418 0.070 Uiso 1 1 calc R . .
C13 C 0.27895(18) 0.34042(12) 0.43476(15) 0.0573(9) Uani 1 1 d . . .
H13A H 0.2726 0.3087 0.4721 0.086 Uiso 1 1 calc R . .
H13B H 0.3355 0.3464 0.4252 0.086 Uiso 1 1 calc R . .
H13C H 0.2523 0.3209 0.3961 0.086 Uiso 1 1 calc R . .
C3 C 0.0130(2) 0.10603(14) 0.46214(13) 0.0703(11) Uani 1 1 d . . .
H3A H -0.0411 0.1242 0.4663 0.106 Uiso 1 1 calc R . .
H3B H 0.0233 0.0730 0.4978 0.106 Uiso 1 1 calc R . .
H3C H 0.0187 0.0825 0.4197 0.106 Uiso 1 1 calc R . .
H1 H -0.0002(13) 0.3366(9) 0.5934(11) 0.020(5) Uiso 1 1 d . . .
H2 H 0.2202(16) 0.1863(12) 0.5771(13) 0.040(7) Uiso 1 1 d . . .
H3 H 0.2714(16) 0.1533(12) 0.6275(13) 0.050(8) Uiso 1 1 d . . .
H4 H 0.2377(15) 0.2264(12) 0.6447(13) 0.049(8) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.02730(15) 0.01662(12) 0.01581(11) 0.00078(10) 0.00005(13) 0.00091(10)
Na1 0.0231(5) 0.0194(4) 0.0191(4) 0.0001(3) -0.0008(4) 0.0006(3)
O1 0.0239(9) 0.0297(7) 0.0215(7) 0.0070(7) 0.0007(8) 0.0036(7)
N4 0.0232(10) 0.0182(8) 0.0191(8) 0.0022(7) -0.0008(9) 0.0050(7)
O2 0.0287(9) 0.0293(7) 0.0211(7) 0.0084(6) -0.0023(8) -0.0086(7)
C8 0.0258(13) 0.0199(10) 0.0207(10) 0.0014(9) 0.0016(11) -0.0006(9)
N1 0.0250(11) 0.0167(8) 0.0189(9) 0.0048(7) -0.0018(9) -0.0001(7)
N3 0.0224(11) 0.0390(10) 0.0232(9) 0.0007(8) -0.0036(10) -0.0010(9)
C10 0.0267(13) 0.0303(11) 0.0255(11) 0.0010(10) 0.0047(12) -0.0095(10)
N2 0.0279(11) 0.0202(8) 0.0224(9) -0.0012(7) -0.0029(10) 0.0020(8)
C26 0.0338(14) 0.0243(10) 0.0245(11) 0.0030(9) 0.0010(12) 0.0123(10)
C2 0.066(2) 0.0370(13) 0.0182(10) -0.0023(10) 0.0004(14) 0.0073(13)
C7 0.0254(13) 0.0285(11) 0.0358(13) 0.0049(10) -0.0024(13) -0.0016(10)
C9 0.0279(14) 0.0170(9) 0.0178(10) -0.0007(8) 0.0006(11) -0.0011(9)
C16 0.0428(16) 0.0268(11) 0.0266(11) -0.0051(10) -0.0092(13) -0.0002(11)
C21 0.0431(16) 0.0320(12) 0.0363(13) 0.0108(11) -0.0085(14) -0.0074(11)
C5 0.0327(14) 0.0241(10) 0.0315(12) 0.0076(10) -0.0092(13) -0.0010(10)
C4 0.090(3) 0.0506(15) 0.0226(12) 0.0027(12) 0.0141(17) 0.0309(16)
C6 0.0285(14) 0.0299(11) 0.0422(14) 0.0086(11) -0.0114(14) 0.0026(10)
C12 0.0357(15) 0.0505(14) 0.0294(12) 0.0054(12) -0.0053(14) -0.0139(13)
C23 0.0344(15) 0.0441(13) 0.0202(11) 0.0054(10) 0.0018(12) 0.0001(12)
C20 0.0257(14) 0.0373(12) 0.0302(12) 0.0055(10) 0.0079(12) 0.0009(10)
C1 0.0533(18) 0.0227(10) 0.0187(10) -0.0004(9) 0.0036(12) 0.0002(11)
C27 0.0614(19) 0.0266(11) 0.0287(12) 0.0018(10) 0.0012(15) 0.0201(12)
C22 0.0278(14) 0.0234(10) 0.0211(10) 0.0044(9) -0.0015(11) -0.0034(9)
C11 0.0460(17) 0.0486(14) 0.0251(11) 0.0049(11) -0.0006(14) -0.0257(13)
C15 0.0505(17) 0.0253(11) 0.0296(12) 0.0041(10) -0.0091(14) 0.0021(11)
C14 0.0404(16) 0.0382(13) 0.0399(15) -0.0092(12) 0.0060(15) 0.0109(12)
C25 0.0340(16) 0.0367(12) 0.0303(12) 0.0028(11) -0.0055(13) 0.0087(11)
C17 0.0348(16) 0.0361(12) 0.0344(13) 0.0030(11) -0.0108(14) -0.0105(11)
C19 0.0416(17) 0.0461(14) 0.0308(13) 0.0070(11) -0.0018(14) 0.0034(13)
C24 0.0451(17) 0.0506(14) 0.0211(11) 0.0086(11) -0.0063(14) 0.0041(13)
C28 0.0332(16) 0.0433(15) 0.0452(16) 0.0107(14) 0.0085(16) 0.0185(13)
C18 0.0258(15) 0.0770(18) 0.0365(14) 0.0035(14) -0.0013(14) -0.0003(14)
C13 0.059(2) 0.0375(14) 0.075(2) -0.0038(14) 0.041(2) -0.0020(14)
C3 0.127(3) 0.0553(17) 0.0285(14) -0.0115(13) 0.003(2) -0.045(2)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N4 2.0354(17) . ?
Zn1 C1 2.051(2) . ?
Zn1 C8 2.086(2) . ?
Zn1 Na1 3.0203(8) . ?
Na1 O1 2.3063(16) . ?
Na1 N4 2.4498(17) . ?
Na1 N2 2.4865(17) . ?
Na1 N3 2.568(2) . ?
Na1 C28 2.995(3) . ?
Na1 H1 2.67(2) . ?
Na1 H4 2.35(2) . ?
O1 C9 1.237(2) . ?
N4 C22 1.476(3) . ?
N4 C26 1.485(3) . ?
O2 C9 1.353(2) . ?
O2 C10 1.475(3) . ?
C8 N1 1.490(3) . ?
C8 C7 1.533(3) . ?
C8 H1 1.00(2) . ?
N1 C9 1.325(3) . ?
N1 C5 1.467(3) . ?
N3 C17 1.463(3) . ?
N3 C18 1.466(3) . ?
N3 C19 1.466(3) . ?
C10 C13 1.506(3) . ?
C10 C12 1.515(3) . ?
C10 C11 1.518(3) . ?
N2 C14 1.459(3) . ?
N2 C16 1.465(3) . ?
N2 C15 1.468(3) . ?
C26 C28 1.523(4) . ?
C26 C25 1.539(3) . ?
C26 C27 1.542(3) . ?
C2 C1 1.533(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C7 C6 1.535(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C16 C17 1.505(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C21 C22 1.551(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C5 C6 1.524(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C4 C1 1.522(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C23 C24 1.516(3) . ?
C23 C22 1.533(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C20 C22 1.536(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C1 C3 1.529(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C25 C24 1.526(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C28 H2 0.93(3) . ?
C28 H3 0.94(3) . ?
C28 H4 1.04(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 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
N4 Zn1 C1 130.81(8) . . ?
N4 Zn1 C8 111.87(7) . . ?
C1 Zn1 C8 117.24(9) . . ?
N4 Zn1 Na1 53.79(5) . . ?
C1 Zn1 Na1 145.42(8) . . ?
C8 Zn1 Na1 73.40(6) . . ?
O1 Na1 N4 99.15(6) . . ?
O1 Na1 N2 104.92(6) . . ?
N4 Na1 N2 140.19(7) . . ?
O1 Na1 N3 105.70(6) . . ?
N4 Na1 N3 128.56(6) . . ?
N2 Na1 N3 74.25(6) . . ?
O1 Na1 C28 78.91(7) . . ?
N4 Na1 C28 51.76(7) . . ?
N2 Na1 C28 164.03(9) . . ?
N3 Na1 C28 89.79(8) . . ?
O1 Na1 Zn1 61.61(4) . . ?
N4 Na1 Zn1 42.09(4) . . ?
N2 Na1 Zn1 130.50(5) . . ?
N3 Na1 Zn1 153.03(5) . . ?
C28 Na1 Zn1 65.14(7) . . ?
O1 Na1 H1 72.6(5) . . ?
N4 Na1 H1 81.3(4) . . ?
N2 Na1 H1 76.4(4) . . ?
N3 Na1 H1 149.0(4) . . ?
C28 Na1 H1 119.3(4) . . ?
Zn1 Na1 H1 54.2(4) . . ?
O1 Na1 H4 82.1(6) . . ?
N4 Na1 H4 67.6(6) . . ?
N2 Na1 H4 146.3(6) . . ?
N3 Na1 H4 72.2(6) . . ?
C28 Na1 H4 17.8(6) . . ?
Zn1 Na1 H4 82.2(6) . . ?
H1 Na1 H4 135.9(8) . . ?
C9 O1 Na1 126.64(14) . . ?
C22 N4 C26 114.97(15) . . ?
C22 N4 Zn1 113.71(13) . . ?
C26 N4 Zn1 116.65(13) . . ?
C22 N4 Na1 118.07(12) . . ?
C26 N4 Na1 105.54(13) . . ?
Zn1 N4 Na1 84.12(6) . . ?
C9 O2 C10 120.45(17) . . ?
N1 C8 C7 101.11(16) . . ?
N1 C8 Zn1 108.34(14) . . ?
C7 C8 Zn1 119.99(14) . . ?
N1 C8 H1 106.7(11) . . ?
C7 C8 H1 109.1(13) . . ?
Zn1 C8 H1 110.5(11) . . ?
C9 N1 C5 124.97(18) . . ?
C9 N1 C8 121.40(17) . . ?
C5 N1 C8 113.56(18) . . ?
C17 N3 C18 109.07(19) . . ?
C17 N3 C19 110.38(18) . . ?
C18 N3 C19 108.32(19) . . ?
C17 N3 Na1 102.40(13) . . ?
C18 N3 Na1 114.16(14) . . ?
C19 N3 Na1 112.36(15) . . ?
O2 C10 C13 110.11(18) . . ?
O2 C10 C12 109.48(19) . . ?
C13 C10 C12 113.7(2) . . ?
O2 C10 C11 102.83(19) . . ?
C13 C10 C11 111.4(2) . . ?
C12 C10 C11 108.78(17) . . ?
C14 N2 C16 109.98(18) . . ?
C14 N2 C15 108.95(19) . . ?
C16 N2 C15 110.74(17) . . ?
C14 N2 Na1 113.06(13) . . ?
C16 N2 Na1 107.19(12) . . ?
C15 N2 Na1 106.87(13) . . ?
N4 C26 C28 107.54(17) . . ?
N4 C26 C25 110.66(18) . . ?
C28 C26 C25 107.4(2) . . ?
N4 C26 C27 115.5(2) . . ?
C28 C26 C27 106.9(2) . . ?
C25 C26 C27 108.44(18) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C8 C7 C6 104.87(18) . . ?
C8 C7 H7A 110.8 . . ?
C6 C7 H7A 110.8 . . ?
C8 C7 H7B 110.8 . . ?
C6 C7 H7B 110.8 . . ?
H7A C7 H7B 108.8 . . ?
O1 C9 N1 123.5(2) . . ?
O1 C9 O2 124.1(2) . . ?
N1 C9 O2 112.38(19) . . ?
N2 C16 C17 113.46(18) . . ?
N2 C16 H16A 108.9 . . ?
C17 C16 H16A 108.9 . . ?
N2 C16 H16B 108.9 . . ?
C17 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1 C5 C6 102.91(17) . . ?
N1 C5 H5A 111.2 . . ?
C6 C5 H5A 111.2 . . ?
N1 C5 H5B 111.2 . . ?
C6 C5 H5B 111.2 . . ?
H5A C5 H5B 109.1 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 C6 C7 102.76(18) . . ?
C5 C6 H6A 111.2 . . ?
C7 C6 H6A 111.2 . . ?
C5 C6 H6B 111.2 . . ?
C7 C6 H6B 111.2 . . ?
H6A C6 H6B 109.1 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C24 C23 C22 113.6(2) . . ?
C24 C23 H23A 108.9 . . ?
C22 C23 H23A 108.9 . . ?
C24 C23 H23B 108.9 . . ?
C22 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C22 C20 H20A 109.5 . . ?
C22 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C22 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C4 C1 C3 109.1(2) . . ?
C4 C1 C2 105.9(2) . . ?
C3 C1 C2 107.1(2) . . ?
C4 C1 Zn1 115.71(18) . . ?
C3 C1 Zn1 109.66(17) . . ?
C2 C1 Zn1 109.03(14) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 C22 C23 111.71(19) . . ?
N4 C22 C20 109.44(16) . . ?
C23 C22 C20 105.90(18) . . ?
N4 C22 C21 114.63(18) . . ?
C23 C22 C21 109.43(18) . . ?
C20 C22 C21 105.18(19) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C15 H15A 109.5 . . ?
N2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C24 C25 C26 113.0(2) . . ?
C24 C25 H25A 109.0 . . ?
C26 C25 H25A 109.0 . . ?
C24 C25 H25B 109.0 . . ?
C26 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
N3 C17 C16 114.05(19) . . ?
N3 C17 H17A 108.7 . . ?
C16 C17 H17A 108.7 . . ?
N3 C17 H17B 108.7 . . ?
C16 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
N3 C19 H19A 109.5 . . ?
N3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C23 C24 C25 108.85(19) . . ?
C23 C24 H24A 109.9 . . ?
C25 C24 H24A 109.9 . . ?
C23 C24 H24B 109.9 . . ?
C25 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?
C26 C28 Na1 82.87(14) . . ?
C26 C28 H2 116.5(18) . . ?
Na1 C28 H2 93.2(15) . . ?
C26 C28 H3 111.5(16) . . ?
Na1 C28 H3 146.9(16) . . ?
H2 C28 H3 105(2) . . ?
C26 C28 H4 110.3(14) . . ?
H2 C28 H4 109(2) . . ?
H3 C28 H4 104(2) . . ?
N3 C18 H18A 109.5 . . ?
N3 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N3 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 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
N4 Zn1 Na1 O1 150.23(8) . . . . ?
C1 Zn1 Na1 O1 38.82(12) . . . . ?
C8 Zn1 Na1 O1 -75.34(8) . . . . ?
C1 Zn1 Na1 N4 -111.41(13) . . . . ?
C8 Zn1 Na1 N4 134.43(9) . . . . ?
N4 Zn1 Na1 N2 -124.17(9) . . . . ?
C1 Zn1 Na1 N2 124.43(13) . . . . ?
C8 Zn1 Na1 N2 10.27(9) . . . . ?
N4 Zn1 Na1 N3 82.81(13) . . . . ?
C1 Zn1 Na1 N3 -28.59(16) . . . . ?
C8 Zn1 Na1 N3 -142.75(13) . . . . ?
N4 Zn1 Na1 C28 59.68(9) . . . . ?
C1 Zn1 Na1 C28 -51.72(13) . . . . ?
C8 Zn1 Na1 C28 -165.88(9) . . . . ?
N4 Na1 O1 C9 101.02(17) . . . . ?
N2 Na1 O1 C9 -47.00(18) . . . . ?
N3 Na1 O1 C9 -124.47(16) . . . . ?
C28 Na1 O1 C9 148.91(18) . . . . ?
Zn1 Na1 O1 C9 81.32(16) . . . . ?
C1 Zn1 N4 C22 -106.15(15) . . . . ?
C8 Zn1 N4 C22 70.61(14) . . . . ?
Na1 Zn1 N4 C22 118.12(13) . . . . ?
C1 Zn1 N4 C26 31.27(19) . . . . ?
C8 Zn1 N4 C26 -151.97(14) . . . . ?
Na1 Zn1 N4 C26 -104.46(15) . . . . ?
C1 Zn1 N4 Na1 135.73(10) . . . . ?
C8 Zn1 N4 Na1 -47.51(9) . . . . ?
O1 Na1 N4 C22 -140.03(14) . . . . ?
N2 Na1 N4 C22 -13.11(19) . . . . ?
N3 Na1 N4 C22 101.36(15) . . . . ?
C28 Na1 N4 C22 151.99(17) . . . . ?
Zn1 Na1 N4 C22 -113.77(16) . . . . ?
O1 Na1 N4 C26 89.80(13) . . . . ?
N2 Na1 N4 C26 -143.27(13) . . . . ?
N3 Na1 N4 C26 -28.81(16) . . . . ?
C28 Na1 N4 C26 21.83(13) . . . . ?
Zn1 Na1 N4 C26 116.06(14) . . . . ?
O1 Na1 N4 Zn1 -26.26(7) . . . . ?
N2 Na1 N4 Zn1 100.67(10) . . . . ?
N3 Na1 N4 Zn1 -144.87(7) . . . . ?
C28 Na1 N4 Zn1 -94.24(10) . . . . ?
N4 Zn1 C8 N1 123.68(14) . . . . ?
C1 Zn1 C8 N1 -59.08(17) . . . . ?
Na1 Zn1 C8 N1 85.30(14) . . . . ?
N4 Zn1 C8 C7 -121.13(17) . . . . ?
C1 Zn1 C8 C7 56.1(2) . . . . ?
Na1 Zn1 C8 C7 -159.51(18) . . . . ?
C7 C8 N1 C9 -167.31(18) . . . . ?
Zn1 C8 N1 C9 -40.3(2) . . . . ?
C7 C8 N1 C5 9.8(2) . . . . ?
Zn1 C8 N1 C5 136.83(15) . . . . ?
O1 Na1 N3 C17 82.63(14) . . . . ?
N4 Na1 N3 C17 -161.57(13) . . . . ?
N2 Na1 N3 C17 -18.83(13) . . . . ?
C28 Na1 N3 C17 161.05(14) . . . . ?
Zn1 Na1 N3 C17 140.17(13) . . . . ?
O1 Na1 N3 C18 -35.09(16) . . . . ?
N4 Na1 N3 C18 80.71(17) . . . . ?
N2 Na1 N3 C18 -136.55(16) . . . . ?
C28 Na1 N3 C18 43.33(16) . . . . ?
Zn1 Na1 N3 C18 22.4(2) . . . . ?
O1 Na1 N3 C19 -158.95(14) . . . . ?
N4 Na1 N3 C19 -43.14(18) . . . . ?
N2 Na1 N3 C19 99.60(15) . . . . ?
C28 Na1 N3 C19 -80.53(15) . . . . ?
Zn1 Na1 N3 C19 -101.41(17) . . . . ?
C9 O2 C10 C13 62.0(3) . . . . ?
C9 O2 C10 C12 -63.6(2) . . . . ?
C9 O2 C10 C11 -179.17(17) . . . . ?
O1 Na1 N2 C14 125.87(15) . . . . ?
N4 Na1 N2 C14 0.6(2) . . . . ?
N3 Na1 N2 C14 -131.67(16) . . . . ?
C28 Na1 N2 C14 -132.1(3) . . . . ?
Zn1 Na1 N2 C14 60.68(16) . . . . ?
O1 Na1 N2 C16 -112.77(14) . . . . ?
N4 Na1 N2 C16 122.00(15) . . . . ?
N3 Na1 N2 C16 -10.31(13) . . . . ?
C28 Na1 N2 C16 -10.8(3) . . . . ?
Zn1 Na1 N2 C16 -177.96(12) . . . . ?
O1 Na1 N2 C15 6.00(16) . . . . ?
N4 Na1 N2 C15 -119.23(16) . . . . ?
N3 Na1 N2 C15 108.46(16) . . . . ?
C28 Na1 N2 C15 108.0(3) . . . . ?
Zn1 Na1 N2 C15 -59.19(17) . . . . ?
C22 N4 C26 C28 -169.0(2) . . . . ?
Zn1 N4 C26 C28 54.1(2) . . . . ?
Na1 N4 C26 C28 -37.0(2) . . . . ?
C22 N4 C26 C25 -51.9(2) . . . . ?
Zn1 N4 C26 C25 171.22(15) . . . . ?
Na1 N4 C26 C25 80.04(18) . . . . ?
C22 N4 C26 C27 71.8(2) . . . . ?
Zn1 N4 C26 C27 -65.1(2) . . . . ?
Na1 N4 C26 C27 -156.28(16) . . . . ?
N1 C8 C7 C6 -29.8(2) . . . . ?
Zn1 C8 C7 C6 -148.72(17) . . . . ?
Na1 O1 C9 N1 -37.2(3) . . . . ?
Na1 O1 C9 O2 142.49(16) . . . . ?
C5 N1 C9 O1 177.69(19) . . . . ?
C8 N1 C9 O1 -5.5(3) . . . . ?
C5 N1 C9 O2 -2.0(3) . . . . ?
C8 N1 C9 O2 174.80(16) . . . . ?
C10 O2 C9 O1 1.0(3) . . . . ?
C10 O2 C9 N1 -179.31(17) . . . . ?
C14 N2 C16 C17 163.12(18) . . . . ?
C15 N2 C16 C17 -76.4(2) . . . . ?
Na1 N2 C16 C17 39.8(2) . . . . ?
C9 N1 C5 C6 -168.91(19) . . . . ?
C8 N1 C5 C6 14.1(2) . . . . ?
N1 C5 C6 C7 -31.9(2) . . . . ?
C8 C7 C6 C5 39.2(2) . . . . ?
N4 Zn1 C1 C4 -51.9(2) . . . . ?
C8 Zn1 C1 C4 131.52(17) . . . . ?
Na1 Zn1 C1 C4 31.1(2) . . . . ?
N4 Zn1 C1 C3 72.1(2) . . . . ?
C8 Zn1 C1 C3 -104.6(2) . . . . ?
Na1 Zn1 C1 C3 155.02(17) . . . . ?
N4 Zn1 C1 C2 -171.03(15) . . . . ?
C8 Zn1 C1 C2 12.4(2) . . . . ?
Na1 Zn1 C1 C2 -88.1(2) . . . . ?
C26 N4 C22 C23 51.0(2) . . . . ?
Zn1 N4 C22 C23 -170.86(13) . . . . ?
Na1 N4 C22 C23 -74.70(18) . . . . ?
C26 N4 C22 C20 167.93(18) . . . . ?
Zn1 N4 C22 C20 -53.92(19) . . . . ?
Na1 N4 C22 C20 42.2(2) . . . . ?
C26 N4 C22 C21 -74.2(2) . . . . ?
Zn1 N4 C22 C21 63.93(19) . . . . ?
Na1 N4 C22 C21 160.09(14) . . . . ?
C24 C23 C22 N4 -52.0(2) . . . . ?
C24 C23 C22 C20 -171.03(19) . . . . ?
C24 C23 C22 C21 76.1(3) . . . . ?
N4 C26 C25 C24 53.9(2) . . . . ?
C28 C26 C25 C24 171.04(19) . . . . ?
C27 C26 C25 C24 -73.8(2) . . . . ?
C18 N3 C17 C16 169.4(2) . . . . ?
C19 N3 C17 C16 -71.7(3) . . . . ?
Na1 N3 C17 C16 48.1(2) . . . . ?
N2 C16 C17 N3 -65.5(3) . . . . ?
C22 C23 C24 C25 53.4(3) . . . . ?
C26 C25 C24 C23 -54.6(3) . . . . ?
N4 C26 C28 Na1 28.58(16) . . . . ?
C25 C26 C28 Na1 -90.58(15) . . . . ?
C27 C26 C28 Na1 153.20(16) . . . . ?
O1 Na1 C28 C26 -131.77(16) . . . . ?
N4 Na1 C28 C26 -20.62(13) . . . . ?
N2 Na1 C28 C26 122.6(3) . . . . ?
N3 Na1 C28 C26 122.19(15) . . . . ?
Zn1 Na1 C28 C26 -68.08(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.064

#===END

#-----------------------------------------------
#---------------COMPOUND 3----------------------
#-----------------------------------------------

data_jag115
_database_code_depnum_ccdc_archive 'CCDC 871021'
#TrackingRef '- combined cif file.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H60 N6 Na2 O2'
_chemical_formula_sum            'C36 H60 N6 Na2 O2'
_chemical_formula_weight         654.88

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   8.541(3)
_cell_length_b                   11.032(3)
_cell_length_c                   11.358(3)
_cell_angle_alpha                69.33(3)
_cell_angle_beta                 76.16(3)
_cell_angle_gamma                72.49(3)
_cell_volume                     944.2(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    1437
_cell_measurement_theta_min      2.8373
_cell_measurement_theta_max      27.9610

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             356
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.54380
_exptl_absorpt_correction_T_max  1.00000
_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     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4600
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0696
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.84
_diffrn_reflns_theta_max         25.99
_reflns_number_total             3341
_reflns_number_gt                2312
_reflns_threshold_expression     >2\s(I)

_computing_data_collection       ?
_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    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1026P)^2^+0.0137P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3341
_refine_ls_number_parameters     215
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0591
_refine_ls_wR_factor_ref         0.1954
_refine_ls_wR_factor_gt          0.1560
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_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 0.06879(12) 0.03824(10) 0.10681(10) 0.0325(3) Uani 1 1 d . . .
O1 O -0.1378(2) -0.05792(19) 0.09658(18) 0.0332(5) Uani 1 1 d . . .
N1 N 0.1718(3) 0.1522(3) 0.2180(3) 0.0402(6) Uani 1 1 d . . .
N2 N 0.2873(3) -0.1376(2) 0.2255(2) 0.0372(6) Uani 1 1 d . . .
N3 N -0.1774(3) -0.2305(2) 0.2726(2) 0.0343(6) Uani 1 1 d . . .
C1 C 0.2421(4) -0.2643(3) 0.2856(4) 0.0606(10) Uani 1 1 d . . .
H1A H 0.3297 -0.3285 0.3334 0.091 Uiso 1 1 calc R . .
H1B H 0.2286 -0.2978 0.2202 0.091 Uiso 1 1 calc R . .
H1C H 0.1375 -0.2525 0.3437 0.091 Uiso 1 1 calc R . .
C2 C 0.4433(4) -0.1598(3) 0.1388(3) 0.0474(8) Uani 1 1 d . . .
H2A H 0.5295 -0.2256 0.1870 0.071 Uiso 1 1 calc R . .
H2B H 0.4777 -0.0756 0.0971 0.071 Uiso 1 1 calc R . .
H2C H 0.4269 -0.1930 0.0742 0.071 Uiso 1 1 calc R . .
C3 C 0.3073(4) -0.0849(3) 0.3198(3) 0.0500(9) Uani 1 1 d . . .
H3A H 0.4087 -0.1406 0.3574 0.060 Uiso 1 1 calc R . .
H3B H 0.2115 -0.0921 0.3889 0.060 Uiso 1 1 calc R . .
C4 C 0.3203(4) 0.0570(3) 0.2683(3) 0.0497(9) Uani 1 1 d . . .
H4A H 0.3424 0.0827 0.3368 0.060 Uiso 1 1 calc R . .
H4B H 0.4165 0.0639 0.1995 0.060 Uiso 1 1 calc R . .
C5 C 0.2102(4) 0.2801(3) 0.1425(3) 0.0551(9) Uani 1 1 d . . .
H5A H 0.2480 0.3154 0.1958 0.083 Uiso 1 1 calc R . .
H5B H 0.1105 0.3429 0.1095 0.083 Uiso 1 1 calc R . .
H5C H 0.2979 0.2679 0.0712 0.083 Uiso 1 1 calc R . .
C6 C 0.0381(4) 0.1737(3) 0.3220(3) 0.0470(8) Uani 1 1 d . . .
H6A H 0.0703 0.2184 0.3701 0.070 Uiso 1 1 calc R . .
H6B H 0.0179 0.0875 0.3786 0.070 Uiso 1 1 calc R . .
H6C H -0.0633 0.2295 0.2868 0.070 Uiso 1 1 calc R . .
C10 C -0.1027(3) -0.3248(3) 0.1995(3) 0.0388(7) Uani 1 1 d . . .
H10A H 0.0043 -0.3084 0.1479 0.047 Uiso 1 1 calc R . .
H10B H -0.1779 -0.3189 0.1425 0.047 Uiso 1 1 calc R . .
C11 C -0.0775(4) -0.4585(3) 0.3012(3) 0.0501(9) Uani 1 1 d . . .
H11A H 0.0338 -0.4846 0.3269 0.060 Uiso 1 1 calc R . .
H11B H -0.0897 -0.5286 0.2710 0.060 Uiso 1 1 calc R . .
C12 C -0.2132(4) -0.4362(3) 0.4105(4) 0.0528(9) Uani 1 1 d . . .
H12A H -0.3199 -0.4446 0.3981 0.063 Uiso 1 1 calc R . .
H12B H -0.1831 -0.5008 0.4927 0.063 Uiso 1 1 calc R . .
C13 C -0.2242(4) -0.2953(3) 0.4062(3) 0.0390(7) Uani 1 1 d . . .
H13A H -0.3384 -0.2518 0.4374 0.047 Uiso 1 1 calc R . .
H13B H -0.1466 -0.2941 0.4579 0.047 Uiso 1 1 calc R . .
C14 C -0.1918(3) -0.0951(3) 0.2161(3) 0.0298(6) Uani 1 1 d . . .
C15 C -0.2577(3) -0.0100(3) 0.2910(3) 0.0308(6) Uani 1 1 d . . .
C16 C -0.3015(3) 0.1344(3) 0.2460(3) 0.0304(6) Uani 1 1 d . . .
C17 C -0.2720(3) 0.2147(3) 0.1196(3) 0.0352(7) Uani 1 1 d . . .
H17A H -0.2207 0.1732 0.0550 0.042 Uiso 1 1 calc R . .
C18 C -0.3154(4) 0.3527(3) 0.0863(3) 0.0429(8) Uani 1 1 d . . .
H18A H -0.2925 0.4037 -0.0001 0.051 Uiso 1 1 calc R . .
C19 C -0.3914(4) 0.4171(3) 0.1766(3) 0.0471(8) Uani 1 1 d . . .
H19A H -0.4191 0.5117 0.1536 0.057 Uiso 1 1 calc R . .
C20 C -0.4264(3) 0.3413(3) 0.3013(3) 0.0423(8) Uani 1 1 d . . .
H20A H -0.4811 0.3842 0.3644 0.051 Uiso 1 1 calc R . .
C21 C -0.3830(3) 0.2047(3) 0.3349(3) 0.0382(7) Uani 1 1 d . . .
H21A H -0.4087 0.1553 0.4215 0.046 Uiso 1 1 calc R . .
H15A H -0.291(3) -0.050(3) 0.384(3) 0.034(7) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Na1 0.0284(6) 0.0416(7) 0.0315(7) -0.0141(5) -0.0040(4) -0.0108(4)
O1 0.0339(10) 0.0407(12) 0.0268(11) -0.0122(9) 0.0020(8) -0.0140(8)
N1 0.0320(12) 0.0490(15) 0.0484(17) -0.0247(14) -0.0041(11) -0.0118(10)
N2 0.0314(12) 0.0400(14) 0.0406(16) -0.0088(13) -0.0072(10) -0.0116(10)
N3 0.0369(12) 0.0312(14) 0.0343(15) -0.0093(12) -0.0023(10) -0.0101(9)
C1 0.0466(19) 0.050(2) 0.074(3) 0.004(2) -0.0123(18) -0.0194(15)
C2 0.0418(17) 0.054(2) 0.047(2) -0.0185(18) -0.0024(14) -0.0118(14)
C3 0.0404(17) 0.065(2) 0.044(2) -0.0206(18) -0.0139(14) 0.0006(15)
C4 0.0324(15) 0.068(2) 0.065(2) -0.040(2) -0.0153(15) -0.0065(14)
C5 0.055(2) 0.061(2) 0.056(2) -0.027(2) 0.0061(17) -0.0242(16)
C6 0.0374(16) 0.058(2) 0.056(2) -0.0315(18) 0.0002(14) -0.0137(14)
C10 0.0347(15) 0.0417(18) 0.045(2) -0.0217(16) -0.0036(13) -0.0080(12)
C11 0.0555(19) 0.0341(18) 0.060(2) -0.0156(18) -0.0068(16) -0.0098(14)
C12 0.060(2) 0.0391(19) 0.057(2) -0.0070(18) -0.0072(17) -0.0184(15)
C13 0.0375(15) 0.0393(17) 0.0374(19) -0.0071(15) -0.0038(13) -0.0119(12)
C14 0.0225(12) 0.0392(16) 0.0295(17) -0.0112(14) -0.0040(11) -0.0089(10)
C15 0.0291(13) 0.0371(16) 0.0253(17) -0.0097(14) -0.0014(11) -0.0085(11)
C16 0.0221(12) 0.0376(16) 0.0363(17) -0.0149(14) -0.0042(11) -0.0096(10)
C17 0.0309(14) 0.0349(16) 0.0387(19) -0.0119(15) -0.0044(12) -0.0058(11)
C18 0.0422(16) 0.0387(17) 0.044(2) -0.0093(16) -0.0053(14) -0.0087(13)
C19 0.0460(17) 0.0358(17) 0.063(3) -0.0221(18) -0.0086(16) -0.0062(13)
C20 0.0386(16) 0.0470(19) 0.048(2) -0.0277(18) 0.0011(13) -0.0094(13)
C21 0.0305(14) 0.0460(18) 0.044(2) -0.0216(16) 0.0021(12) -0.0130(12)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Na1 O1 2.192(2) 2 ?
Na1 O1 2.359(2) . ?
Na1 N2 2.499(3) . ?
Na1 N1 2.504(2) . ?
Na1 C14 2.831(3) . ?
Na1 C17 2.978(3) . ?
Na1 C15 3.123(3) . ?
Na1 Na1 3.374(2) 2 ?
O1 C14 1.282(3) . ?
O1 Na1 2.192(2) 2 ?
N1 C5 1.457(4) . ?
N1 C6 1.464(4) . ?
N1 C4 1.469(4) . ?
N2 C1 1.447(4) . ?
N2 C3 1.449(4) . ?
N2 C2 1.467(4) . ?
N3 C14 1.382(4) . ?
N3 C13 1.446(4) . ?
N3 C10 1.461(3) . ?
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 1.494(5) . ?
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 . ?
C10 C11 1.510(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.518(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.513(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.392(3) . ?
C15 C16 1.448(4) . ?
C15 H15A 0.99(3) . ?
C16 C17 1.405(4) . ?
C16 C21 1.413(4) . ?
C17 C18 1.385(4) . ?
C17 H17A 0.9500 . ?
C18 C19 1.377(4) . ?
C18 H18A 0.9500 . ?
C19 C20 1.380(5) . ?
C19 H19A 0.9500 . ?
C20 C21 1.371(4) . ?
C20 H20A 0.9500 . ?
C21 H21A 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
O1 Na1 O1 84.35(8) 2 . ?
O1 Na1 N2 109.34(9) 2 . ?
O1 Na1 N2 109.88(9) . . ?
O1 Na1 N1 124.17(9) 2 . ?
O1 Na1 N1 149.02(9) . . ?
N2 Na1 N1 74.43(9) . . ?
O1 Na1 C14 110.83(8) 2 . ?
O1 Na1 C14 26.67(7) . . ?
N2 Na1 C14 97.04(9) . . ?
N1 Na1 C14 124.22(9) . . ?
O1 Na1 C17 102.58(9) 2 . ?
O1 Na1 C17 66.21(8) . . ?
N2 Na1 C17 147.37(9) . . ?
N1 Na1 C17 93.31(8) . . ?
C14 Na1 C17 64.62(8) . . ?
O1 Na1 C15 130.43(8) 2 . ?
O1 Na1 C15 48.84(7) . . ?
N2 Na1 C15 102.39(9) . . ?
N1 Na1 C15 100.22(8) . . ?
C14 Na1 C15 26.47(7) . . ?
C17 Na1 C15 49.23(8) . . ?
O1 Na1 Na1 44.08(5) 2 2 ?
O1 Na1 Na1 40.27(5) . 2 ?
N2 Na1 Na1 116.92(8) . 2 ?
N1 Na1 Na1 164.63(9) . 2 ?
C14 Na1 Na1 66.81(7) . 2 ?
C17 Na1 Na1 81.92(7) . 2 ?
C15 Na1 Na1 87.77(7) . 2 ?
C14 O1 Na1 165.02(17) . 2 ?
C14 O1 Na1 97.67(15) . . ?
Na1 O1 Na1 95.65(8) 2 . ?
C5 N1 C6 108.4(2) . . ?
C5 N1 C4 110.1(3) . . ?
C6 N1 C4 110.7(3) . . ?
C5 N1 Na1 116.7(2) . . ?
C6 N1 Na1 104.99(16) . . ?
C4 N1 Na1 105.88(16) . . ?
C1 N2 C3 110.9(3) . . ?
C1 N2 C2 107.6(2) . . ?
C3 N2 C2 110.4(2) . . ?
C1 N2 Na1 112.77(18) . . ?
C3 N2 Na1 105.02(18) . . ?
C2 N2 Na1 110.20(19) . . ?
C14 N3 C13 125.7(2) . . ?
C14 N3 C10 121.4(2) . . ?
C13 N3 C10 112.9(2) . . ?
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 113.9(3) . . ?
N2 C3 H3A 108.8 . . ?
C4 C3 H3A 108.8 . . ?
N2 C3 H3B 108.8 . . ?
C4 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
N1 C4 C3 114.4(2) . . ?
N1 C4 H4A 108.7 . . ?
C3 C4 H4A 108.7 . . ?
N1 C4 H4B 108.7 . . ?
C3 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C10 C11 103.2(2) . . ?
N3 C10 H10A 111.1 . . ?
C11 C10 H10A 111.1 . . ?
N3 C10 H10B 111.1 . . ?
C11 C10 H10B 111.1 . . ?
H10A C10 H10B 109.1 . . ?
C10 C11 C12 103.9(2) . . ?
C10 C11 H11A 111.0 . . ?
C12 C11 H11A 111.0 . . ?
C10 C11 H11B 111.0 . . ?
C12 C11 H11B 111.0 . . ?
H11A C11 H11B 109.0 . . ?
C13 C12 C11 103.7(3) . . ?
C13 C12 H12A 111.0 . . ?
C11 C12 H12A 111.0 . . ?
C13 C12 H12B 111.0 . . ?
C11 C12 H12B 111.0 . . ?
H12A C12 H12B 109.0 . . ?
N3 C13 C12 103.2(2) . . ?
N3 C13 H13A 111.1 . . ?
C12 C13 H13A 111.1 . . ?
N3 C13 H13B 111.1 . . ?
C12 C13 H13B 111.1 . . ?
H13A C13 H13B 109.1 . . ?
O1 C14 N3 116.1(2) . . ?
O1 C14 C15 124.8(3) . . ?
N3 C14 C15 119.1(3) . . ?
O1 C14 Na1 55.66(13) . . ?
N3 C14 Na1 127.36(16) . . ?
C15 C14 Na1 88.53(17) . . ?
C14 C15 C16 126.4(3) . . ?
C14 C15 Na1 65.00(15) . . ?
C16 C15 Na1 80.79(16) . . ?
C14 C15 H15A 118.0(15) . . ?
C16 C15 H15A 115.2(15) . . ?
Na1 C15 H15A 137.1(16) . . ?
C17 C16 C21 115.1(3) . . ?
C17 C16 C15 126.3(2) . . ?
C21 C16 C15 118.7(3) . . ?
C18 C17 C16 122.0(3) . . ?
C18 C17 Na1 127.4(2) . . ?
C16 C17 Na1 86.97(16) . . ?
C18 C17 H17A 119.0 . . ?
C16 C17 H17A 119.0 . . ?
Na1 C17 H17A 55.1 . . ?
C19 C18 C17 120.9(3) . . ?
C19 C18 H18A 119.5 . . ?
C17 C18 H18A 119.5 . . ?
C18 C19 C20 118.7(3) . . ?
C18 C19 H19A 120.7 . . ?
C20 C19 H19A 120.7 . . ?
C21 C20 C19 120.6(3) . . ?
C21 C20 H20A 119.7 . . ?
C19 C20 H20A 119.7 . . ?
C20 C21 C16 122.7(3) . . ?
C20 C21 H21A 118.7 . . ?
C16 C21 H21A 118.7 . . ?

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
O1 Na1 O1 C14 173.12(18) 2 . . . ?
N2 Na1 O1 C14 64.57(17) . . . . ?
N1 Na1 O1 C14 -28.2(3) . . . . ?
C17 Na1 O1 C14 -80.45(16) . . . . ?
C15 Na1 O1 C14 -24.69(15) . . . . ?
Na1 Na1 O1 C14 173.12(18) 2 . . . ?
O1 Na1 O1 Na1 0.0 2 . . 2 ?
N2 Na1 O1 Na1 -108.55(10) . . . 2 ?
N1 Na1 O1 Na1 158.73(17) . . . 2 ?
C14 Na1 O1 Na1 -173.12(18) . . . 2 ?
C17 Na1 O1 Na1 106.43(10) . . . 2 ?
C15 Na1 O1 Na1 162.19(12) . . . 2 ?
O1 Na1 N1 C5 30.0(2) 2 . . . ?
O1 Na1 N1 C5 -124.1(2) . . . . ?
N2 Na1 N1 C5 133.1(2) . . . . ?
C14 Na1 N1 C5 -139.0(2) . . . . ?
C17 Na1 N1 C5 -77.6(2) . . . . ?
C15 Na1 N1 C5 -126.8(2) . . . . ?
Na1 Na1 N1 C5 -6.3(4) 2 . . . ?
O1 Na1 N1 C6 150.01(19) 2 . . . ?
O1 Na1 N1 C6 -4.1(3) . . . . ?
N2 Na1 N1 C6 -106.9(2) . . . . ?
C14 Na1 N1 C6 -19.0(2) . . . . ?
C17 Na1 N1 C6 42.4(2) . . . . ?
C15 Na1 N1 C6 -6.8(2) . . . . ?
Na1 Na1 N1 C6 113.7(3) 2 . . . ?
O1 Na1 N1 C4 -92.9(2) 2 . . . ?
O1 Na1 N1 C4 113.0(2) . . . . ?
N2 Na1 N1 C4 10.2(2) . . . . ?
C14 Na1 N1 C4 98.2(2) . . . . ?
C17 Na1 N1 C4 159.5(2) . . . . ?
C15 Na1 N1 C4 110.4(2) . . . . ?
Na1 Na1 N1 C4 -129.2(3) 2 . . . ?
O1 Na1 N2 C1 -99.8(2) 2 . . . ?
O1 Na1 N2 C1 -8.9(2) . . . . ?
N1 Na1 N2 C1 138.8(2) . . . . ?
C14 Na1 N2 C1 15.2(2) . . . . ?
C17 Na1 N2 C1 67.7(3) . . . . ?
C15 Na1 N2 C1 41.5(2) . . . . ?
Na1 Na1 N2 C1 -52.3(2) 2 . . . ?
O1 Na1 N2 C3 139.3(2) 2 . . . ?
O1 Na1 N2 C3 -129.77(19) . . . . ?
N1 Na1 N2 C3 18.0(2) . . . . ?
C14 Na1 N2 C3 -105.7(2) . . . . ?
C17 Na1 N2 C3 -53.1(3) . . . . ?
C15 Na1 N2 C3 -79.3(2) . . . . ?
Na1 Na1 N2 C3 -173.18(18) 2 . . . ?
O1 Na1 N2 C2 20.37(19) 2 . . . ?
O1 Na1 N2 C2 111.28(18) . . . . ?
N1 Na1 N2 C2 -100.97(19) . . . . ?
C14 Na1 N2 C2 135.39(18) . . . . ?
C17 Na1 N2 C2 -172.06(18) . . . . ?
C15 Na1 N2 C2 161.71(17) . . . . ?
Na1 Na1 N2 C2 67.87(19) 2 . . . ?
C1 N2 C3 C4 -168.4(2) . . . . ?
C2 N2 C3 C4 72.5(3) . . . . ?
Na1 N2 C3 C4 -46.3(3) . . . . ?
C5 N1 C4 C3 -165.8(3) . . . . ?
C6 N1 C4 C3 74.4(3) . . . . ?
Na1 N1 C4 C3 -38.8(3) . . . . ?
N2 C3 C4 N1 62.8(4) . . . . ?
C14 N3 C10 C11 167.7(2) . . . . ?
C13 N3 C10 C11 -9.5(3) . . . . ?
N3 C10 C11 C12 28.2(3) . . . . ?
C10 C11 C12 C13 -36.8(3) . . . . ?
C14 N3 C13 C12 169.7(2) . . . . ?
C10 N3 C13 C12 -13.3(3) . . . . ?
C11 C12 C13 N3 30.4(3) . . . . ?
Na1 O1 C14 N3 33.6(8) 2 . . . ?
Na1 O1 C14 N3 -118.94(19) . . . . ?
Na1 O1 C14 C15 -148.3(5) 2 . . . ?
Na1 O1 C14 C15 59.2(3) . . . . ?
Na1 O1 C14 Na1 152.5(7) 2 . . . ?
C13 N3 C14 O1 177.7(2) . . . . ?
C10 N3 C14 O1 0.8(3) . . . . ?
C13 N3 C14 C15 -0.6(4) . . . . ?
C10 N3 C14 C15 -177.4(2) . . . . ?
C13 N3 C14 Na1 112.3(3) . . . . ?
C10 N3 C14 Na1 -64.6(3) . . . . ?
O1 Na1 C14 O1 -7.3(2) 2 . . . ?
N2 Na1 C14 O1 -121.16(16) . . . . ?
N1 Na1 C14 O1 162.92(15) . . . . ?
C17 Na1 C14 O1 87.12(16) . . . . ?
C15 Na1 C14 O1 135.1(3) . . . . ?
Na1 Na1 C14 O1 -4.83(13) 2 . . . ?
O1 Na1 C14 N3 91.2(2) 2 . . . ?
O1 Na1 C14 N3 98.5(3) . . . . ?
N2 Na1 C14 N3 -22.6(2) . . . . ?
N1 Na1 C14 N3 -98.6(2) . . . . ?
C17 Na1 C14 N3 -174.4(3) . . . . ?
C15 Na1 C14 N3 -126.4(3) . . . . ?
Na1 Na1 C14 N3 93.7(2) 2 . . . ?
O1 Na1 C14 C15 -142.45(17) 2 . . . ?
O1 Na1 C14 C15 -135.1(3) . . . . ?
N2 Na1 C14 C15 103.72(17) . . . . ?
N1 Na1 C14 C15 27.8(2) . . . . ?
C17 Na1 C14 C15 -48.01(16) . . . . ?
Na1 Na1 C14 C15 -139.96(18) 2 . . . ?
O1 C14 C15 C16 10.5(4) . . . . ?
N3 C14 C15 C16 -171.4(2) . . . . ?
Na1 C14 C15 C16 55.7(3) . . . . ?
O1 C14 C15 Na1 -45.2(2) . . . . ?
N3 C14 C15 Na1 132.9(2) . . . . ?
O1 Na1 C15 C14 48.4(2) 2 . . . ?
O1 Na1 C15 C14 24.88(15) . . . . ?
N2 Na1 C15 C14 -80.80(17) . . . . ?
N1 Na1 C15 C14 -156.93(17) . . . . ?
C17 Na1 C15 C14 117.54(19) . . . . ?
Na1 Na1 C15 C14 36.29(16) 2 . . . ?
O1 Na1 C15 C16 -89.26(17) 2 . . . ?
O1 Na1 C15 C16 -112.82(19) . . . . ?
N2 Na1 C15 C16 141.50(16) . . . . ?
N1 Na1 C15 C16 65.37(17) . . . . ?
C14 Na1 C15 C16 -137.7(3) . . . . ?
C17 Na1 C15 C16 -20.16(14) . . . . ?
Na1 Na1 C15 C16 -101.41(16) 2 . . . ?
C14 C15 C16 C17 -6.0(4) . . . . ?
Na1 C15 C16 C17 43.3(3) . . . . ?
C14 C15 C16 C21 173.6(2) . . . . ?
Na1 C15 C16 C21 -137.1(2) . . . . ?
C21 C16 C17 C18 1.9(4) . . . . ?
C15 C16 C17 C18 -178.5(3) . . . . ?
C21 C16 C17 Na1 135.1(2) . . . . ?
C15 C16 C17 Na1 -45.4(3) . . . . ?
O1 Na1 C17 C18 -77.4(3) 2 . . . ?
O1 Na1 C17 C18 -155.3(3) . . . . ?
N2 Na1 C17 C18 114.7(3) . . . . ?
N1 Na1 C17 C18 48.8(3) . . . . ?
C14 Na1 C17 C18 175.3(3) . . . . ?
C15 Na1 C17 C18 149.4(3) . . . . ?
Na1 Na1 C17 C18 -116.5(3) 2 . . . ?
O1 Na1 C17 C16 153.79(15) 2 . . . ?
O1 Na1 C17 C16 75.83(16) . . . . ?
N2 Na1 C17 C16 -14.2(2) . . . . ?
N1 Na1 C17 C16 -80.09(16) . . . . ?
C14 Na1 C17 C16 46.50(15) . . . . ?
C15 Na1 C17 C16 20.56(14) . . . . ?
Na1 Na1 C17 C16 114.60(15) 2 . . . ?
C16 C17 C18 C19 -0.6(4) . . . . ?
Na1 C17 C18 C19 -114.1(3) . . . . ?
C17 C18 C19 C20 -1.2(5) . . . . ?
C18 C19 C20 C21 1.5(5) . . . . ?
C19 C20 C21 C16 0.0(4) . . . . ?
C17 C16 C21 C20 -1.6(4) . . . . ?
C15 C16 C21 C20 178.8(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.898
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 0.898
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.059

#===END