Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2006

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Simon Pope'
_publ_contact_author_address     
;
Department of Chemistry
Cardiff University
Main Building
Museum Avenue
Cardiff
CF10 9AT
UNITED KINGDOM
;

_publ_contact_author_email       POPESJ@CARDIFF.AC.UK

_publ_section_title              
;
Design, synthesis and photophysical studies of an
emissive, europium based, sensor for zinc
;
loop_
_publ_author_name
'Simon Pope'
'Rebecca Laye'

data_orhlabsc
_database_code_depnum_ccdc_archive 'CCDC 605513'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_publ_section_exptl_refinement   
;
The structure was solved by direct methods.
Data processing was carried out to 0.8 angstroms.
All non-hydrogen atoms were refined anisotropically.
Residual electron density remains around CL1 which
could not be modelled.The cell contents from the
UNIT instruction and atom list do not agree because
hydrogens have not been calculated for the two water
molecules. All other hydrogens were included in
calculated positions using the riding model.
;

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H72 Cl N8 Na O8'
_chemical_formula_weight         911.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   12.3447(9)
_cell_length_b                   13.9613(11)
_cell_length_c                   16.0694(12)
_cell_angle_alpha                82.218(6)
_cell_angle_beta                 85.885(6)
_cell_angle_gamma                64.760(8)
_cell_volume                     2481.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    19251
_cell_measurement_theta_min      2.5537
_cell_measurement_theta_max      32.0091

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             980
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.94736
_exptl_absorpt_correction_T_max  0.96695
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.28cycle4 beta (release 11-11-2005 CrysAlis171 .NET)
(compiled Nov 11 2005,15:50:43)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction XCalibur 2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.3367
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19221
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0715
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.12
_diffrn_reflns_theta_max         26.37
_reflns_number_total             10120
_reflns_number_gt                6540
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.28cycle4 beta (release 11-11-2005 CrysAlis171 .NET)
(compiled Nov 11 2005,15:50:43)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.28cycle4 beta (release 11-11-2005 CrysAlis171 .NET)
(compiled Nov 11 2005,15:50:43)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.28cycle4 beta (release 11-11-2005 CrysAlis171 .NET)
(compiled Nov 11 2005,15:50:43)
;
_computing_structure_solution    'SHELXl-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1783P)^2^+1.3954P] 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    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.019(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         10120
_refine_ls_number_parameters     578
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1240
_refine_ls_R_factor_gt           0.0908
_refine_ls_wR_factor_ref         0.2936
_refine_ls_wR_factor_gt          0.2697
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_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
O1 O 1.6864(3) 0.0668(2) -0.37776(18) 0.0335(7) Uani 1 1 d . . .
O2 O 1.7662(3) 0.1185(2) -0.49684(17) 0.0357(7) Uani 1 1 d . . .
O3 O 1.7187(3) 0.2459(2) -0.29613(18) 0.0337(7) Uani 1 1 d . . .
O4 O 1.7209(3) 0.3899(2) -0.24798(18) 0.0346(7) Uani 1 1 d . . .
O5 O 1.5505(2) 0.2074(2) -0.14395(17) 0.0291(7) Uani 1 1 d . . .
O6 O 1.4783(2) 0.2405(2) -0.01242(17) 0.0276(6) Uani 1 1 d . . .
N1 N 1.7532(3) -0.1257(3) -0.1944(2) 0.0272(7) Uani 1 1 d . . .
N2 N 1.9028(3) -0.0236(3) -0.2992(2) 0.0294(8) Uani 1 1 d . . .
N3 N 1.8665(3) 0.1130(3) -0.1652(2) 0.0276(8) Uani 1 1 d . . .
N4 N 1.7230(3) 0.0154(3) -0.0630(2) 0.0254(7) Uani 1 1 d . . .
N5 N 1.5067(3) 0.0200(3) -0.2448(2) 0.0279(8) Uani 1 1 d . . .
N6 N 1.2429(3) 0.2492(3) -0.3129(2) 0.0291(8) Uani 1 1 d . . .
N7 N 1.1767(4) 0.3323(3) -0.5261(3) 0.0456(10) Uani 1 1 d . . .
N8 N 1.0789(3) 0.4911(3) -0.2096(2) 0.0384(9) Uani 1 1 d . . .
C1 C 1.8799(4) -0.1817(3) -0.2207(3) 0.0309(9) Uani 1 1 d . . .
H1A H 1.8964 -0.2550 -0.2261 0.037 Uiso 1 1 calc R . .
H1B H 1.9304 -0.1828 -0.1767 0.037 Uiso 1 1 calc R . .
C2 C 1.9138(4) -0.1328(3) -0.3025(3) 0.0334(10) Uani 1 1 d . . .
H2A H 1.9959 -0.1780 -0.3172 0.040 Uiso 1 1 calc R . .
H2B H 1.8630 -0.1310 -0.3466 0.040 Uiso 1 1 calc R . .
C3 C 2.0013(4) -0.0241(4) -0.2535(3) 0.0330(10) Uani 1 1 d . . .
H3A H 2.0713 -0.0411 -0.2902 0.040 Uiso 1 1 calc R . .
H3B H 2.0212 -0.0794 -0.2061 0.040 Uiso 1 1 calc R . .
C4 C 1.9704(4) 0.0816(3) -0.2221(3) 0.0318(9) Uani 1 1 d . . .
H4A H 2.0388 0.0774 -0.1931 0.038 Uiso 1 1 calc R . .
H4B H 1.9544 0.1360 -0.2698 0.038 Uiso 1 1 calc R . .
C5 C 1.9005(4) 0.0569(3) -0.0805(3) 0.0293(9) Uani 1 1 d . . .
H5A H 1.9433 0.0884 -0.0537 0.035 Uiso 1 1 calc R . .
H5B H 1.9543 -0.0171 -0.0848 0.035 Uiso 1 1 calc R . .
C6 C 1.7926(4) 0.0615(3) -0.0256(2) 0.0270(9) Uani 1 1 d . . .
H6A H 1.8200 0.0228 0.0293 0.032 Uiso 1 1 calc R . .
H6B H 1.7413 0.1351 -0.0179 0.032 Uiso 1 1 calc R . .
C7 C 1.7784(4) -0.1012(3) -0.0472(3) 0.0273(9) Uani 1 1 d . . .
H7A H 1.7613 -0.1223 0.0104 0.033 Uiso 1 1 calc R . .
H7B H 1.8646 -0.1264 -0.0537 0.033 Uiso 1 1 calc R . .
C8 C 1.7360(4) -0.1548(3) -0.1047(3) 0.0282(9) Uani 1 1 d . . .
H8A H 1.7787 -0.2314 -0.0918 0.034 Uiso 1 1 calc R . .
H8B H 1.6515 -0.1360 -0.0937 0.034 Uiso 1 1 calc R . .
C9 C 1.6769(4) -0.1526(3) -0.2452(3) 0.0322(9) Uani 1 1 d . . .
H9A H 1.6943 -0.2274 -0.2311 0.039 Uiso 1 1 calc R . .
H9B H 1.6969 -0.1418 -0.3042 0.039 Uiso 1 1 calc R . .
C10 C 1.5455(4) -0.0871(3) -0.2319(3) 0.0285(9) Uani 1 1 d . . .
C11 C 1.4688(4) -0.1371(3) -0.2114(3) 0.0311(9) Uani 1 1 d . . .
H11 H 1.4992 -0.2109 -0.2008 0.037 Uiso 1 1 calc R . .
C12 C 1.3471(4) -0.0750(4) -0.2070(3) 0.0332(10) Uani 1 1 d . . .
H12 H 1.2938 -0.1061 -0.1937 0.040 Uiso 1 1 calc R . .
C13 C 1.3061(4) 0.0349(4) -0.2230(3) 0.0343(10) Uani 1 1 d . . .
H13 H 1.2244 0.0787 -0.2217 0.041 Uiso 1 1 calc R . .
C14 C 1.3885(4) 0.0791(3) -0.2412(2) 0.0288(9) Uani 1 1 d . . .
C15 C 1.3454(4) 0.1989(3) -0.2564(3) 0.0311(9) Uani 1 1 d . . .
H15A H 1.3227 0.2281 -0.2031 0.037 Uiso 1 1 calc R . .
H15B H 1.4105 0.2156 -0.2806 0.037 Uiso 1 1 calc R . .
C16 C 1.2826(4) 0.2277(4) -0.3998(3) 0.0332(10) Uani 1 1 d . . .
H16A H 1.3313 0.1519 -0.4003 0.040 Uiso 1 1 calc R . .
H16B H 1.3323 0.2646 -0.4197 0.040 Uiso 1 1 calc R . .
C17 C 1.1798(4) 0.2625(3) -0.4590(3) 0.0313(9) Uani 1 1 d . . .
C18 C 1.0937(4) 0.2229(4) -0.4445(3) 0.0389(11) Uani 1 1 d . . .
H18 H 1.0994 0.1729 -0.3984 0.047 Uiso 1 1 calc R . .
C19 C 0.9999(4) 0.2583(4) -0.4988(3) 0.0423(11) Uani 1 1 d . . .
H19 H 0.9409 0.2331 -0.4897 0.051 Uiso 1 1 calc R . .
C20 C 0.9942(5) 0.3318(4) -0.5673(3) 0.0433(12) Uani 1 1 d . . .
H20 H 0.9312 0.3579 -0.6046 0.052 Uiso 1 1 calc R . .
C21 C 1.0850(5) 0.3650(4) -0.5783(3) 0.0513(13) Uani 1 1 d . . .
H21 H 1.0824 0.4132 -0.6250 0.062 Uiso 1 1 calc R . .
C22 C 1.1823(4) 0.3643(3) -0.3080(3) 0.0343(10) Uani 1 1 d . . .
H22A H 1.1310 0.3981 -0.3562 0.041 Uiso 1 1 calc R . .
H22B H 1.2420 0.3926 -0.3107 0.041 Uiso 1 1 calc R . .
C23 C 1.1077(4) 0.3925(3) -0.2290(3) 0.0316(9) Uani 1 1 d . . .
C24 C 1.0713(4) 0.3210(4) -0.1789(3) 0.0426(12) Uani 1 1 d . . .
H24 H 1.0932 0.2528 -0.1932 0.051 Uiso 1 1 calc R . .
C25 C 1.0010(4) 0.3540(5) -0.1066(3) 0.0461(12) Uani 1 1 d . . .
H25 H 0.9756 0.3081 -0.0722 0.055 Uiso 1 1 calc R . .
C26 C 0.9709(4) 0.4549(4) -0.0880(3) 0.0431(12) Uani 1 1 d . . .
H26 H 0.9237 0.4792 -0.0409 0.052 Uiso 1 1 calc R . .
C27 C 1.0115(4) 0.5206(4) -0.1400(3) 0.0442(12) Uani 1 1 d . . .
H27 H 0.9911 0.5888 -0.1261 0.053 Uiso 1 1 calc R . .
C28 C 1.8947(4) 0.0322(4) -0.3831(3) 0.0337(10) Uani 1 1 d . . .
H28A H 1.9522 -0.0156 -0.4199 0.040 Uiso 1 1 calc R . .
H28B H 1.9148 0.0919 -0.3816 0.040 Uiso 1 1 calc R . .
C29 C 1.7698(4) 0.0725(3) -0.4179(3) 0.0305(9) Uani 1 1 d . . .
C30 C 1.6508(4) 0.1738(4) -0.5413(3) 0.0345(10) Uani 1 1 d . . .
C31 C 1.5974(5) 0.0968(4) -0.5502(3) 0.0501(13) Uani 1 1 d . . .
H31A H 1.5721 0.0748 -0.4960 0.075 Uiso 1 1 calc R . .
H31B H 1.6564 0.0356 -0.5737 0.075 Uiso 1 1 calc R . .
H31C H 1.5297 0.1310 -0.5865 0.075 Uiso 1 1 calc R . .
C32 C 1.5680(4) 0.2666(4) -0.4946(3) 0.0390(11) Uani 1 1 d . . .
H32A H 1.6067 0.3121 -0.4891 0.058 Uiso 1 1 calc R . .
H32B H 1.5495 0.2398 -0.4398 0.058 Uiso 1 1 calc R . .
H32C H 1.4953 0.3064 -0.5254 0.058 Uiso 1 1 calc R . .
C33 C 1.6868(5) 0.2150(4) -0.6258(3) 0.0448(12) Uani 1 1 d . . .
H33A H 1.7396 0.1559 -0.6547 0.067 Uiso 1 1 calc R . .
H33B H 1.7272 0.2585 -0.6177 0.067 Uiso 1 1 calc R . .
H33C H 1.6166 0.2568 -0.6587 0.067 Uiso 1 1 calc R . .
C34 C 1.8126(4) 0.2285(3) -0.1641(3) 0.0303(9) Uani 1 1 d . . .
H34A H 1.8750 0.2515 -0.1574 0.036 Uiso 1 1 calc R . .
H34B H 1.7581 0.2466 -0.1163 0.036 Uiso 1 1 calc R . .
C35 C 1.7445(4) 0.2880(3) -0.2440(3) 0.0284(9) Uani 1 1 d . . .
C36 C 1.6597(4) 0.4672(3) -0.3191(3) 0.0368(10) Uani 1 1 d . . .
C37 C 1.5351(5) 0.4734(4) -0.3264(3) 0.0449(12) Uani 1 1 d . . .
H37A H 1.4937 0.4859 -0.2733 0.067 Uiso 1 1 calc R . .
H37B H 1.5409 0.4075 -0.3423 0.067 Uiso 1 1 calc R . .
H37C H 1.4917 0.5308 -0.3683 0.067 Uiso 1 1 calc R . .
C38 C 1.7348(5) 0.4389(4) -0.3991(3) 0.0497(13) Uani 1 1 d . . .
H38A H 1.7338 0.3758 -0.4158 0.075 Uiso 1 1 calc R . .
H38B H 1.8157 0.4263 -0.3889 0.075 Uiso 1 1 calc R . .
H38C H 1.7021 0.4968 -0.4430 0.075 Uiso 1 1 calc R . .
C39 C 1.6542(5) 0.5707(4) -0.2933(3) 0.0466(13) Uani 1 1 d . . .
H39A H 1.7336 0.5621 -0.2830 0.070 Uiso 1 1 calc R . .
H39B H 1.6060 0.5876 -0.2432 0.070 Uiso 1 1 calc R . .
H39C H 1.6194 0.6276 -0.3377 0.070 Uiso 1 1 calc R . .
C40 C 1.5988(3) 0.0622(3) -0.0329(2) 0.0249(8) Uani 1 1 d . . .
H40A H 1.5965 0.0573 0.0280 0.030 Uiso 1 1 calc R . .
H40B H 1.5561 0.0237 -0.0497 0.030 Uiso 1 1 calc R . .
C41 C 1.5401(3) 0.1779(3) -0.0700(2) 0.0243(8) Uani 1 1 d . . .
C42 C 1.4190(4) 0.3594(3) -0.0324(3) 0.0276(9) Uani 1 1 d . . .
C43 C 1.5114(4) 0.4006(3) -0.0662(3) 0.0332(10) Uani 1 1 d . . .
H43A H 1.5410 0.3762 -0.1198 0.050 Uiso 1 1 calc R . .
H43B H 1.5765 0.3745 -0.0277 0.050 Uiso 1 1 calc R . .
H43C H 1.4749 0.4771 -0.0723 0.050 Uiso 1 1 calc R . .
C44 C 1.3190(4) 0.3904(3) -0.0940(3) 0.0359(10) Uani 1 1 d . . .
H44A H 1.2664 0.3579 -0.0729 0.054 Uiso 1 1 calc R . .
H44B H 1.3526 0.3665 -0.1472 0.054 Uiso 1 1 calc R . .
H44C H 1.2749 0.4665 -0.1011 0.054 Uiso 1 1 calc R . .
C45 C 1.3699(4) 0.3961(3) 0.0527(3) 0.0341(10) Uani 1 1 d . . .
H45A H 1.4351 0.3782 0.0898 0.051 Uiso 1 1 calc R . .
H45B H 1.3201 0.3615 0.0760 0.051 Uiso 1 1 calc R . .
H45C H 1.3233 0.4719 0.0462 0.051 Uiso 1 1 calc R . .
Na1 Na 1.69753(14) 0.07339(12) -0.22773(9) 0.0270(4) Uani 1 1 d . . .
O1S O 0.8152(3) 0.3580(3) 0.2500(2) 0.0556(10) Uani 1 1 d . . .
O2S O 0.6213(4) 0.3337(4) 0.1698(3) 0.0708(12) Uani 1 1 d . . .
Cl1 Cl 0.85658(10) 0.25762(7) 0.07183(5) 0.0282(3) Uani 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
O1 0.0330(17) 0.0380(17) 0.0291(15) 0.0012(13) -0.0013(13) -0.0160(14)
O2 0.0347(17) 0.0367(17) 0.0256(15) 0.0012(13) 0.0005(13) -0.0071(14)
O3 0.0386(18) 0.0281(15) 0.0332(16) -0.0017(13) -0.0064(13) -0.0125(13)
O4 0.0419(18) 0.0237(15) 0.0360(16) -0.0033(12) -0.0003(14) -0.0117(13)
O5 0.0299(16) 0.0313(15) 0.0253(15) -0.0020(12) -0.0020(12) -0.0123(12)
O6 0.0283(15) 0.0260(15) 0.0280(14) -0.0041(11) 0.0008(12) -0.0109(12)
N1 0.0247(18) 0.0256(17) 0.0289(18) -0.0026(14) -0.0013(14) -0.0084(14)
N2 0.0268(18) 0.0298(18) 0.0255(17) 0.0036(14) -0.0011(14) -0.0081(15)
N3 0.0227(17) 0.0275(18) 0.0310(18) 0.0004(14) -0.0025(14) -0.0099(14)
N4 0.0219(17) 0.0264(17) 0.0283(17) -0.0008(14) -0.0020(14) -0.0109(14)
N5 0.0263(18) 0.0272(18) 0.0285(17) -0.0025(14) -0.0040(14) -0.0092(15)
N6 0.0254(18) 0.0286(18) 0.0304(18) -0.0054(14) -0.0018(14) -0.0078(15)
N7 0.049(3) 0.045(2) 0.042(2) 0.0043(19) -0.0084(19) -0.021(2)
N8 0.040(2) 0.0282(19) 0.038(2) -0.0051(16) -0.0071(17) -0.0039(16)
C1 0.028(2) 0.026(2) 0.031(2) -0.0004(17) -0.0053(17) -0.0033(17)
C2 0.028(2) 0.030(2) 0.036(2) -0.0062(18) 0.0019(18) -0.0068(18)
C3 0.018(2) 0.042(3) 0.033(2) 0.0026(19) 0.0014(17) -0.0096(18)
C4 0.023(2) 0.036(2) 0.036(2) 0.0052(18) -0.0002(17) -0.0139(18)
C5 0.026(2) 0.030(2) 0.033(2) 0.0003(17) -0.0051(17) -0.0132(18)
C6 0.028(2) 0.028(2) 0.025(2) -0.0001(16) -0.0044(16) -0.0115(17)
C7 0.027(2) 0.025(2) 0.027(2) 0.0021(16) -0.0018(16) -0.0089(17)
C8 0.027(2) 0.0218(19) 0.032(2) 0.0012(16) -0.0026(17) -0.0071(16)
C9 0.033(2) 0.027(2) 0.036(2) -0.0073(18) -0.0014(18) -0.0108(18)
C10 0.031(2) 0.027(2) 0.027(2) -0.0045(16) -0.0051(17) -0.0110(17)
C11 0.040(2) 0.027(2) 0.030(2) -0.0008(17) -0.0077(18) -0.0173(19)
C12 0.034(2) 0.036(2) 0.036(2) -0.0005(19) -0.0042(18) -0.022(2)
C13 0.026(2) 0.038(2) 0.040(2) -0.0008(19) -0.0042(18) -0.0141(19)
C14 0.029(2) 0.033(2) 0.024(2) -0.0026(17) -0.0035(17) -0.0122(18)
C15 0.029(2) 0.031(2) 0.034(2) -0.0003(18) -0.0076(18) -0.0130(18)
C16 0.033(2) 0.035(2) 0.031(2) -0.0043(18) 0.0022(18) -0.0132(19)
C17 0.033(2) 0.027(2) 0.029(2) -0.0056(17) 0.0021(18) -0.0087(18)
C18 0.037(3) 0.047(3) 0.032(2) 0.000(2) -0.001(2) -0.018(2)
C19 0.039(3) 0.050(3) 0.037(2) -0.007(2) -0.005(2) -0.016(2)
C20 0.044(3) 0.041(3) 0.038(3) -0.004(2) -0.012(2) -0.010(2)
C21 0.073(4) 0.041(3) 0.040(3) 0.010(2) -0.014(3) -0.026(3)
C22 0.029(2) 0.031(2) 0.042(2) -0.0051(19) -0.0020(19) -0.0107(18)
C23 0.025(2) 0.032(2) 0.036(2) -0.0089(18) -0.0047(18) -0.0086(18)
C24 0.044(3) 0.049(3) 0.049(3) -0.023(2) 0.008(2) -0.029(2)
C25 0.042(3) 0.065(3) 0.046(3) -0.017(3) 0.008(2) -0.034(3)
C26 0.031(2) 0.058(3) 0.038(3) -0.021(2) 0.000(2) -0.011(2)
C27 0.045(3) 0.034(3) 0.040(3) -0.007(2) -0.012(2) -0.002(2)
C28 0.029(2) 0.034(2) 0.030(2) 0.0002(18) 0.0023(18) -0.0067(18)
C29 0.032(2) 0.027(2) 0.026(2) -0.0011(16) 0.0043(18) -0.0072(18)
C30 0.032(2) 0.036(2) 0.027(2) 0.0021(18) -0.0026(18) -0.0073(19)
C31 0.069(4) 0.043(3) 0.038(3) 0.001(2) -0.016(2) -0.023(3)
C32 0.039(3) 0.038(3) 0.031(2) -0.0024(19) -0.0001(19) -0.008(2)
C33 0.044(3) 0.047(3) 0.027(2) 0.001(2) 0.000(2) -0.006(2)
C34 0.032(2) 0.030(2) 0.032(2) -0.0011(17) -0.0038(18) -0.0163(18)
C35 0.026(2) 0.022(2) 0.035(2) -0.0022(17) 0.0011(17) -0.0092(17)
C36 0.049(3) 0.027(2) 0.029(2) -0.0009(17) 0.001(2) -0.012(2)
C37 0.047(3) 0.034(3) 0.040(3) 0.001(2) -0.003(2) -0.006(2)
C38 0.069(4) 0.035(3) 0.037(3) 0.000(2) 0.011(2) -0.019(3)
C39 0.074(4) 0.026(2) 0.036(3) -0.0007(19) 0.000(2) -0.018(2)
C40 0.024(2) 0.025(2) 0.028(2) -0.0028(16) -0.0011(16) -0.0126(16)
C41 0.0208(19) 0.026(2) 0.027(2) -0.0047(16) -0.0015(15) -0.0102(16)
C42 0.029(2) 0.0213(19) 0.031(2) -0.0030(16) -0.0020(17) -0.0097(17)
C43 0.039(3) 0.030(2) 0.034(2) -0.0054(18) 0.0016(19) -0.017(2)
C44 0.033(2) 0.028(2) 0.042(3) -0.0032(19) -0.010(2) -0.0072(18)
C45 0.034(2) 0.030(2) 0.036(2) -0.0049(18) 0.0033(19) -0.0120(19)
Na1 0.0265(8) 0.0256(8) 0.0270(8) -0.0018(6) -0.0007(6) -0.0096(7)
O1S 0.049(2) 0.052(2) 0.062(2) 0.0069(18) -0.0139(18) -0.0201(18)
O2S 0.056(3) 0.075(3) 0.077(3) 0.003(2) -0.009(2) -0.025(2)
Cl1 0.0539(6) 0.0176(4) 0.0177(4) 0.0019(3) -0.0213(4) -0.0176(4)

_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
O1 C29 1.202(5) . ?
O1 Na1 2.441(3) . ?
O2 C29 1.337(5) . ?
O2 C30 1.482(5) . ?
O3 C35 1.217(5) . ?
O3 Na1 2.618(3) . ?
O4 C35 1.318(5) . ?
O4 C36 1.462(5) . ?
O5 C41 1.221(5) . ?
O5 Na1 2.458(3) . ?
O6 C41 1.323(5) . ?
O6 C42 1.498(5) . ?
N1 C8 1.470(5) . ?
N1 C1 1.479(5) . ?
N1 C9 1.480(5) . ?
N1 Na1 2.550(4) . ?
N2 C28 1.450(5) . ?
N2 C3 1.461(5) . ?
N2 C2 1.481(6) . ?
N2 Na1 2.579(4) . ?
N3 C4 1.460(5) . ?
N3 C34 1.462(5) . ?
N3 C5 1.468(5) . ?
N3 Na1 2.664(4) . ?
N4 C40 1.462(5) . ?
N4 C7 1.464(5) . ?
N4 C6 1.472(5) . ?
N4 Na1 2.662(4) . ?
N5 C14 1.337(5) . ?
N5 C10 1.352(5) . ?
N5 Na1 2.797(4) . ?
N6 C22 1.465(5) . ?
N6 C15 1.468(5) . ?
N6 C16 1.473(5) . ?
N7 C21 1.336(7) . ?
N7 C17 1.343(6) . ?
N8 C23 1.342(6) . ?
N8 C27 1.345(6) . ?
C1 C2 1.514(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.507(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.526(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.509(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.501(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.395(6) . ?
C11 C12 1.380(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.388(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.394(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.514(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.508(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.386(6) . ?
C18 C19 1.375(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.383(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.377(8) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.508(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.400(7) . ?
C24 C25 1.404(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.365(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.384(7) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.518(6) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 Na1 3.122(4) . ?
C30 C31 1.507(7) . ?
C30 C33 1.514(6) . ?
C30 C32 1.520(6) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.521(6) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C36 C37 1.516(7) . ?
C36 C38 1.524(6) . ?
C36 C39 1.529(6) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C41 1.514(5) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C42 C44 1.515(6) . ?
C42 C45 1.518(6) . ?
C42 C43 1.521(6) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?

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
C29 O1 Na1 113.5(3) . . ?
C29 O2 C30 120.2(3) . . ?
C35 O3 Na1 111.1(3) . . ?
C35 O4 C36 122.5(3) . . ?
C41 O5 Na1 116.5(3) . . ?
C41 O6 C42 121.6(3) . . ?
C8 N1 C1 111.2(3) . . ?
C8 N1 C9 109.9(3) . . ?
C1 N1 C9 109.4(3) . . ?
C8 N1 Na1 111.6(2) . . ?
C1 N1 Na1 106.7(2) . . ?
C9 N1 Na1 108.1(2) . . ?
C28 N2 C3 111.0(3) . . ?
C28 N2 C2 110.7(3) . . ?
C3 N2 C2 111.8(3) . . ?
C28 N2 Na1 106.0(2) . . ?
C3 N2 Na1 112.4(2) . . ?
C2 N2 Na1 104.7(2) . . ?
C4 N3 C34 109.9(3) . . ?
C4 N3 C5 110.6(3) . . ?
C34 N3 C5 111.2(3) . . ?
C4 N3 Na1 108.8(2) . . ?
C34 N3 Na1 104.5(2) . . ?
C5 N3 Na1 111.6(2) . . ?
C40 N4 C7 112.6(3) . . ?
C40 N4 C6 109.7(3) . . ?
C7 N4 C6 111.3(3) . . ?
C40 N4 Na1 101.7(2) . . ?
C7 N4 Na1 109.1(2) . . ?
C6 N4 Na1 112.1(2) . . ?
C14 N5 C10 117.3(3) . . ?
C14 N5 Na1 130.4(3) . . ?
C10 N5 Na1 109.7(2) . . ?
C22 N6 C15 110.8(3) . . ?
C22 N6 C16 110.5(3) . . ?
C15 N6 C16 110.1(3) . . ?
C21 N7 C17 117.5(4) . . ?
C23 N8 C27 117.7(4) . . ?
N1 C1 C2 114.6(3) . . ?
N1 C1 H1A 108.6 . . ?
C2 C1 H1A 108.6 . . ?
N1 C1 H1B 108.6 . . ?
C2 C1 H1B 108.6 . . ?
H1A C1 H1B 107.6 . . ?
N2 C2 C1 113.5(3) . . ?
N2 C2 H2A 108.9 . . ?
C1 C2 H2A 108.9 . . ?
N2 C2 H2B 108.9 . . ?
C1 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
N2 C3 C4 112.2(3) . . ?
N2 C3 H3A 109.2 . . ?
C4 C3 H3A 109.2 . . ?
N2 C3 H3B 109.2 . . ?
C4 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
N3 C4 C3 113.0(3) . . ?
N3 C4 H4A 109.0 . . ?
C3 C4 H4A 109.0 . . ?
N3 C4 H4B 109.0 . . ?
C3 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
N3 C5 C6 112.7(3) . . ?
N3 C5 H5A 109.1 . . ?
C6 C5 H5A 109.1 . . ?
N3 C5 H5B 109.1 . . ?
C6 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
N4 C6 C5 111.8(3) . . ?
N4 C6 H6A 109.3 . . ?
C5 C6 H6A 109.3 . . ?
N4 C6 H6B 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
N4 C7 C8 113.9(3) . . ?
N4 C7 H7A 108.8 . . ?
C8 C7 H7A 108.8 . . ?
N4 C7 H7B 108.8 . . ?
C8 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
N1 C8 C7 113.7(3) . . ?
N1 C8 H8A 108.8 . . ?
C7 C8 H8A 108.8 . . ?
N1 C8 H8B 108.8 . . ?
C7 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
N1 C9 C10 113.1(3) . . ?
N1 C9 H9A 109.0 . . ?
C10 C9 H9A 109.0 . . ?
N1 C9 H9B 109.0 . . ?
C10 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
N5 C10 C11 123.1(4) . . ?
N5 C10 C9 116.7(4) . . ?
C11 C10 C9 120.1(4) . . ?
C12 C11 C10 118.9(4) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C11 C12 C13 118.5(4) . . ?
C11 C12 H12 120.8 . . ?
C13 C12 H12 120.8 . . ?
C12 C13 C14 119.3(4) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
N5 C14 C13 122.9(4) . . ?
N5 C14 C15 117.1(4) . . ?
C13 C14 C15 120.0(4) . . ?
N6 C15 C14 112.0(3) . . ?
N6 C15 H15A 109.2 . . ?
C14 C15 H15A 109.2 . . ?
N6 C15 H15B 109.2 . . ?
C14 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
N6 C16 C17 112.9(3) . . ?
N6 C16 H16A 109.0 . . ?
C17 C16 H16A 109.0 . . ?
N6 C16 H16B 109.0 . . ?
C17 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
N7 C17 C18 122.1(4) . . ?
N7 C17 C16 116.9(4) . . ?
C18 C17 C16 121.0(4) . . ?
C19 C18 C17 119.3(4) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C18 C19 C20 119.2(5) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C21 C20 C19 117.8(5) . . ?
C21 C20 H20 121.1 . . ?
C19 C20 H20 121.1 . . ?
N7 C21 C20 124.0(5) . . ?
N7 C21 H21 118.0 . . ?
C20 C21 H21 118.0 . . ?
N6 C22 C23 113.3(4) . . ?
N6 C22 H22A 108.9 . . ?
C23 C22 H22A 108.9 . . ?
N6 C22 H22B 108.9 . . ?
C23 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
N8 C23 C24 122.1(4) . . ?
N8 C23 C22 115.3(4) . . ?
C24 C23 C22 122.6(4) . . ?
C23 C24 C25 118.9(4) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C26 C25 C24 118.5(5) . . ?
C26 C25 H25 120.8 . . ?
C24 C25 H25 120.8 . . ?
C25 C26 C27 119.2(4) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
N8 C27 C26 123.6(5) . . ?
N8 C27 H27 118.2 . . ?
C26 C27 H27 118.2 . . ?
N2 C28 C29 111.4(3) . . ?
N2 C28 H28A 109.4 . . ?
C29 C28 H28A 109.4 . . ?
N2 C28 H28B 109.4 . . ?
C29 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
O1 C29 O2 125.9(4) . . ?
O1 C29 C28 123.7(4) . . ?
O2 C29 C28 110.3(3) . . ?
O1 C29 Na1 45.8(2) . . ?
O2 C29 Na1 153.6(3) . . ?
C28 C29 Na1 82.5(2) . . ?
O2 C30 C31 110.6(4) . . ?
O2 C30 C33 102.8(3) . . ?
C31 C30 C33 111.5(4) . . ?
O2 C30 C32 108.8(4) . . ?
C31 C30 C32 112.6(4) . . ?
C33 C30 C32 110.1(4) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N3 C34 C35 112.3(3) . . ?
N3 C34 H34A 109.1 . . ?
C35 C34 H34A 109.1 . . ?
N3 C34 H34B 109.1 . . ?
C35 C34 H34B 109.1 . . ?
H34A C34 H34B 107.9 . . ?
O3 C35 O4 126.3(4) . . ?
O3 C35 C34 124.2(4) . . ?
O4 C35 C34 109.5(3) . . ?
O4 C36 C37 109.9(4) . . ?
O4 C36 C38 110.0(4) . . ?
C37 C36 C38 112.7(4) . . ?
O4 C36 C39 101.9(4) . . ?
C37 C36 C39 111.1(4) . . ?
C38 C36 C39 110.7(4) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N4 C40 C41 108.9(3) . . ?
N4 C40 H40A 109.9 . . ?
C41 C40 H40A 109.9 . . ?
N4 C40 H40B 109.9 . . ?
C41 C40 H40B 109.9 . . ?
H40A C40 H40B 108.3 . . ?
O5 C41 O6 125.5(4) . . ?
O5 C41 C40 122.9(3) . . ?
O6 C41 C40 111.5(3) . . ?
O6 C42 C44 109.9(3) . . ?
O6 C42 C45 102.6(3) . . ?
C44 C42 C45 111.2(4) . . ?
O6 C42 C43 109.9(3) . . ?
C44 C42 C43 111.7(4) . . ?
C45 C42 C43 111.2(3) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O1 Na1 O5 126.08(11) . . ?
O1 Na1 N1 91.99(11) . . ?
O5 Na1 N1 122.86(11) . . ?
O1 Na1 N2 66.06(11) . . ?
O5 Na1 N2 155.15(12) . . ?
N1 Na1 N2 73.53(11) . . ?
O1 Na1 O3 77.03(10) . . ?
O5 Na1 O3 79.03(10) . . ?
N1 Na1 O3 157.34(12) . . ?
N2 Na1 O3 83.87(11) . . ?
O1 Na1 N4 161.60(12) . . ?
O5 Na1 N4 66.93(10) . . ?
N1 Na1 N4 69.64(11) . . ?
N2 Na1 N4 107.87(11) . . ?
O3 Na1 N4 120.51(11) . . ?
O1 Na1 N3 121.91(11) . . ?
O5 Na1 N3 87.71(11) . . ?
N1 Na1 N3 107.84(12) . . ?
N2 Na1 N3 68.51(11) . . ?
O3 Na1 N3 63.86(10) . . ?
N4 Na1 N3 67.37(10) . . ?
O1 Na1 N5 74.32(10) . . ?
O5 Na1 N5 83.20(10) . . ?
N1 Na1 N5 66.68(11) . . ?
N2 Na1 N5 121.61(12) . . ?
O3 Na1 N5 127.02(11) . . ?
N4 Na1 N5 96.47(11) . . ?
N3 Na1 N5 163.62(12) . . ?
O1 Na1 C29 20.67(11) . . ?
O5 Na1 C29 133.97(11) . . ?
N1 Na1 C29 97.34(12) . . ?
N2 Na1 C29 49.84(11) . . ?
O3 Na1 C29 65.75(11) . . ?
N4 Na1 C29 157.52(12) . . ?
N3 Na1 C29 101.36(12) . . ?
N5 Na1 C29 94.74(12) . . ?

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
C8 N1 C1 C2 -161.9(3) . . . . ?
C9 N1 C1 C2 76.6(4) . . . . ?
Na1 N1 C1 C2 -40.1(4) . . . . ?
C28 N2 C2 C1 -159.9(3) . . . . ?
C3 N2 C2 C1 75.9(4) . . . . ?
Na1 N2 C2 C1 -46.1(4) . . . . ?
N1 C1 C2 N2 63.6(5) . . . . ?
C28 N2 C3 C4 76.9(4) . . . . ?
C2 N2 C3 C4 -159.0(3) . . . . ?
Na1 N2 C3 C4 -41.6(4) . . . . ?
C34 N3 C4 C3 -157.2(3) . . . . ?
C5 N3 C4 C3 79.6(4) . . . . ?
Na1 N3 C4 C3 -43.4(4) . . . . ?
N2 C3 C4 N3 59.6(5) . . . . ?
C4 N3 C5 C6 -163.7(3) . . . . ?
C34 N3 C5 C6 73.9(4) . . . . ?
Na1 N3 C5 C6 -42.3(4) . . . . ?
C40 N4 C6 C5 -154.3(3) . . . . ?
C7 N4 C6 C5 80.4(4) . . . . ?
Na1 N4 C6 C5 -42.1(4) . . . . ?
N3 C5 C6 N4 58.4(4) . . . . ?
C40 N4 C7 C8 74.3(4) . . . . ?
C6 N4 C7 C8 -162.0(3) . . . . ?
Na1 N4 C7 C8 -37.8(4) . . . . ?
C1 N1 C8 C7 76.7(4) . . . . ?
C9 N1 C8 C7 -162.1(3) . . . . ?
Na1 N1 C8 C7 -42.3(4) . . . . ?
N4 C7 C8 N1 56.4(5) . . . . ?
C8 N1 C9 C10 66.2(4) . . . . ?
C1 N1 C9 C10 -171.6(3) . . . . ?
Na1 N1 C9 C10 -55.8(4) . . . . ?
C14 N5 C10 C11 -3.3(6) . . . . ?
Na1 N5 C10 C11 160.3(3) . . . . ?
C14 N5 C10 C9 173.6(3) . . . . ?
Na1 N5 C10 C9 -22.8(4) . . . . ?
N1 C9 C10 N5 55.4(5) . . . . ?
N1 C9 C10 C11 -127.6(4) . . . . ?
N5 C10 C11 C12 2.6(6) . . . . ?
C9 C10 C11 C12 -174.1(4) . . . . ?
C10 C11 C12 C13 -0.2(6) . . . . ?
C11 C12 C13 C14 -1.3(6) . . . . ?
C10 N5 C14 C13 1.7(6) . . . . ?
Na1 N5 C14 C13 -157.9(3) . . . . ?
C10 N5 C14 C15 -179.5(3) . . . . ?
Na1 N5 C14 C15 20.9(5) . . . . ?
C12 C13 C14 N5 0.6(6) . . . . ?
C12 C13 C14 C15 -178.2(4) . . . . ?
C22 N6 C15 C14 164.0(3) . . . . ?
C16 N6 C15 C14 -73.4(4) . . . . ?
N5 C14 C15 N6 135.3(4) . . . . ?
C13 C14 C15 N6 -45.8(5) . . . . ?
C22 N6 C16 C17 -66.1(4) . . . . ?
C15 N6 C16 C17 171.2(3) . . . . ?
C21 N7 C17 C18 1.6(7) . . . . ?
C21 N7 C17 C16 -179.0(4) . . . . ?
N6 C16 C17 N7 122.8(4) . . . . ?
N6 C16 C17 C18 -57.8(5) . . . . ?
N7 C17 C18 C19 -2.0(7) . . . . ?
C16 C17 C18 C19 178.6(4) . . . . ?
C17 C18 C19 C20 0.7(7) . . . . ?
C18 C19 C20 C21 1.0(7) . . . . ?
C17 N7 C21 C20 0.2(8) . . . . ?
C19 C20 C21 N7 -1.5(8) . . . . ?
C15 N6 C22 C23 -75.0(4) . . . . ?
C16 N6 C22 C23 162.7(3) . . . . ?
C27 N8 C23 C24 -0.9(6) . . . . ?
C27 N8 C23 C22 179.4(4) . . . . ?
N6 C22 C23 N8 161.7(4) . . . . ?
N6 C22 C23 C24 -18.0(6) . . . . ?
N8 C23 C24 C25 0.8(7) . . . . ?
C22 C23 C24 C25 -179.5(4) . . . . ?
C23 C24 C25 C26 0.0(7) . . . . ?
C24 C25 C26 C27 -0.8(7) . . . . ?
C23 N8 C27 C26 0.1(7) . . . . ?
C25 C26 C27 N8 0.8(7) . . . . ?
C3 N2 C28 C29 -157.0(4) . . . . ?
C2 N2 C28 C29 78.3(4) . . . . ?
Na1 N2 C28 C29 -34.7(4) . . . . ?
Na1 O1 C29 O2 -147.0(4) . . . . ?
Na1 O1 C29 C28 29.8(5) . . . . ?
C30 O2 C29 O1 3.4(6) . . . . ?
C30 O2 C29 C28 -173.8(4) . . . . ?
C30 O2 C29 Na1 -58.2(8) . . . . ?
N2 C28 C29 O1 6.0(6) . . . . ?
N2 C28 C29 O2 -176.7(3) . . . . ?
N2 C28 C29 Na1 27.1(3) . . . . ?
C29 O2 C30 C31 -62.0(5) . . . . ?
C29 O2 C30 C33 178.9(4) . . . . ?
C29 O2 C30 C32 62.1(5) . . . . ?
C4 N3 C34 C35 73.8(4) . . . . ?
C5 N3 C34 C35 -163.4(3) . . . . ?
Na1 N3 C34 C35 -42.8(4) . . . . ?
Na1 O3 C35 O4 -154.0(3) . . . . ?
Na1 O3 C35 C34 27.4(5) . . . . ?
C36 O4 C35 O3 -0.9(6) . . . . ?
C36 O4 C35 C34 177.9(3) . . . . ?
N3 C34 C35 O3 12.6(6) . . . . ?
N3 C34 C35 O4 -166.2(3) . . . . ?
C35 O4 C36 C37 62.0(5) . . . . ?
C35 O4 C36 C38 -62.7(5) . . . . ?
C35 O4 C36 C39 179.8(4) . . . . ?
C7 N4 C40 C41 -166.2(3) . . . . ?
C6 N4 C40 C41 69.2(4) . . . . ?
Na1 N4 C40 C41 -49.7(3) . . . . ?
Na1 O5 C41 O6 170.5(3) . . . . ?
Na1 O5 C41 C40 -9.1(5) . . . . ?
C42 O6 C41 O5 -3.9(6) . . . . ?
C42 O6 C41 C40 175.7(3) . . . . ?
N4 C40 C41 O5 45.5(5) . . . . ?
N4 C40 C41 O6 -134.1(3) . . . . ?
C41 O6 C42 C44 66.3(4) . . . . ?
C41 O6 C42 C45 -175.4(3) . . . . ?
C41 O6 C42 C43 -57.1(4) . . . . ?
C29 O1 Na1 O5 120.1(3) . . . . ?
C29 O1 Na1 N1 -105.7(3) . . . . ?
C29 O1 Na1 N2 -34.7(3) . . . . ?
C29 O1 Na1 O3 54.3(3) . . . . ?
C29 O1 Na1 N4 -109.0(4) . . . . ?
C29 O1 Na1 N3 6.8(3) . . . . ?
C29 O1 Na1 N5 -170.8(3) . . . . ?
C41 O5 Na1 O1 150.1(3) . . . . ?
C41 O5 Na1 N1 28.6(3) . . . . ?
C41 O5 Na1 N2 -97.6(4) . . . . ?
C41 O5 Na1 O3 -145.0(3) . . . . ?
C41 O5 Na1 N4 -14.9(3) . . . . ?
C41 O5 Na1 N3 -81.2(3) . . . . ?
C41 O5 Na1 N5 85.2(3) . . . . ?
C41 O5 Na1 C29 175.2(3) . . . . ?
C8 N1 Na1 O1 -163.3(2) . . . . ?
C1 N1 Na1 O1 75.1(2) . . . . ?
C9 N1 Na1 O1 -42.4(3) . . . . ?
C8 N1 Na1 O5 -26.9(3) . . . . ?
C1 N1 Na1 O5 -148.5(2) . . . . ?
C9 N1 Na1 O5 94.0(3) . . . . ?
C8 N1 Na1 N2 132.4(3) . . . . ?
C1 N1 Na1 N2 10.8(2) . . . . ?
C9 N1 Na1 N2 -106.7(3) . . . . ?
C8 N1 Na1 O3 136.7(3) . . . . ?
C1 N1 Na1 O3 15.1(4) . . . . ?
C9 N1 Na1 O3 -102.5(4) . . . . ?
C8 N1 Na1 N4 15.6(2) . . . . ?
C1 N1 Na1 N4 -106.0(3) . . . . ?
C9 N1 Na1 N4 136.5(3) . . . . ?
C8 N1 Na1 N3 72.2(3) . . . . ?
C1 N1 Na1 N3 -49.4(3) . . . . ?
C9 N1 Na1 N3 -167.0(2) . . . . ?
C8 N1 Na1 N5 -91.3(3) . . . . ?
C1 N1 Na1 N5 147.1(3) . . . . ?
C9 N1 Na1 N5 29.6(2) . . . . ?
C8 N1 Na1 C29 176.6(2) . . . . ?
C1 N1 Na1 C29 55.0(3) . . . . ?
C9 N1 Na1 C29 -62.5(3) . . . . ?
C28 N2 Na1 O1 35.0(3) . . . . ?
C3 N2 Na1 O1 156.3(3) . . . . ?
C2 N2 Na1 O1 -82.1(3) . . . . ?
C28 N2 Na1 O5 -90.1(4) . . . . ?
C3 N2 Na1 O5 31.2(4) . . . . ?
C2 N2 Na1 O5 152.8(3) . . . . ?
C28 N2 Na1 N1 134.8(3) . . . . ?
C3 N2 Na1 N1 -103.8(3) . . . . ?
C2 N2 Na1 N1 17.7(2) . . . . ?
C28 N2 Na1 O3 -43.5(3) . . . . ?
C3 N2 Na1 O3 77.8(3) . . . . ?
C2 N2 Na1 O3 -160.6(2) . . . . ?
C28 N2 Na1 N4 -163.7(3) . . . . ?
C3 N2 Na1 N4 -42.3(3) . . . . ?
C2 N2 Na1 N4 79.2(3) . . . . ?
C28 N2 Na1 N3 -107.8(3) . . . . ?
C3 N2 Na1 N3 13.6(2) . . . . ?
C2 N2 Na1 N3 135.1(3) . . . . ?
C28 N2 Na1 N5 86.6(3) . . . . ?
C3 N2 Na1 N5 -152.0(2) . . . . ?
C2 N2 Na1 N5 -30.5(3) . . . . ?
C28 N2 Na1 C29 19.7(2) . . . . ?
C3 N2 Na1 C29 141.1(3) . . . . ?
C2 N2 Na1 C29 -97.4(3) . . . . ?
C35 O3 Na1 O1 -171.5(3) . . . . ?
C35 O3 Na1 O5 57.2(3) . . . . ?
C35 O3 Na1 N1 -108.8(4) . . . . ?
C35 O3 Na1 N2 -104.7(3) . . . . ?
C35 O3 Na1 N4 2.5(3) . . . . ?
C35 O3 Na1 N3 -35.6(3) . . . . ?
C35 O3 Na1 N5 129.9(3) . . . . ?
C35 O3 Na1 C29 -153.1(3) . . . . ?
C40 N4 Na1 O1 -104.1(4) . . . . ?
C7 N4 Na1 O1 15.0(5) . . . . ?
C6 N4 Na1 O1 138.8(4) . . . . ?
C40 N4 Na1 O5 34.3(2) . . . . ?
C7 N4 Na1 O5 153.4(3) . . . . ?
C6 N4 Na1 O5 -82.8(3) . . . . ?
C40 N4 Na1 N1 -107.6(2) . . . . ?
C7 N4 Na1 N1 11.5(2) . . . . ?
C6 N4 Na1 N1 135.2(3) . . . . ?
C40 N4 Na1 N2 -171.7(2) . . . . ?
C7 N4 Na1 N2 -52.5(3) . . . . ?
C6 N4 Na1 N2 71.2(3) . . . . ?
C40 N4 Na1 O3 94.9(2) . . . . ?
C7 N4 Na1 O3 -146.0(2) . . . . ?
C6 N4 Na1 O3 -22.2(3) . . . . ?
C40 N4 Na1 N3 131.8(2) . . . . ?
C7 N4 Na1 N3 -109.1(3) . . . . ?
C6 N4 Na1 N3 14.7(2) . . . . ?
C40 N4 Na1 N5 -45.5(2) . . . . ?
C7 N4 Na1 N5 73.7(2) . . . . ?
C6 N4 Na1 N5 -162.6(3) . . . . ?
C40 N4 Na1 C29 -164.9(3) . . . . ?
C7 N4 Na1 C29 -45.8(4) . . . . ?
C6 N4 Na1 C29 78.0(4) . . . . ?
C4 N3 Na1 O1 -25.2(3) . . . . ?
C34 N3 Na1 O1 92.1(3) . . . . ?
C5 N3 Na1 O1 -147.6(2) . . . . ?
C4 N3 Na1 O5 -157.2(2) . . . . ?
C34 N3 Na1 O5 -39.9(2) . . . . ?
C5 N3 Na1 O5 80.4(3) . . . . ?
C4 N3 Na1 N1 78.9(3) . . . . ?
C34 N3 Na1 N1 -163.8(2) . . . . ?
C5 N3 Na1 N1 -43.5(3) . . . . ?
C4 N3 Na1 N2 15.4(2) . . . . ?
C34 N3 Na1 N2 132.7(3) . . . . ?
C5 N3 Na1 N2 -107.0(3) . . . . ?
C4 N3 Na1 O3 -78.3(2) . . . . ?
C34 N3 Na1 O3 39.0(2) . . . . ?
C5 N3 Na1 O3 159.3(3) . . . . ?
C4 N3 Na1 N4 136.9(3) . . . . ?
C34 N3 Na1 N4 -105.8(2) . . . . ?
C5 N3 Na1 N4 14.5(2) . . . . ?
C4 N3 Na1 N5 146.6(4) . . . . ?
C34 N3 Na1 N5 -96.1(5) . . . . ?
C5 N3 Na1 N5 24.2(6) . . . . ?
C4 N3 Na1 C29 -22.7(3) . . . . ?
C34 N3 Na1 C29 94.6(2) . . . . ?
C5 N3 Na1 C29 -145.1(3) . . . . ?
C14 N5 Na1 O1 -104.3(3) . . . . ?
C10 N5 Na1 O1 94.9(3) . . . . ?
C14 N5 Na1 O5 26.2(3) . . . . ?
C10 N5 Na1 O5 -134.6(3) . . . . ?
C14 N5 Na1 N1 156.4(4) . . . . ?
C10 N5 Na1 N1 -4.3(2) . . . . ?
C14 N5 Na1 N2 -152.5(3) . . . . ?
C10 N5 Na1 N2 46.8(3) . . . . ?
C14 N5 Na1 O3 -44.6(4) . . . . ?
C10 N5 Na1 O3 154.7(2) . . . . ?
C14 N5 Na1 N4 91.9(3) . . . . ?
C10 N5 Na1 N4 -68.8(3) . . . . ?
C14 N5 Na1 N3 82.9(5) . . . . ?
C10 N5 Na1 N3 -77.8(5) . . . . ?
C14 N5 Na1 C29 -107.6(3) . . . . ?
C10 N5 Na1 C29 91.6(3) . . . . ?
O2 C29 Na1 O1 83.2(7) . . . . ?
C28 C29 Na1 O1 -155.3(4) . . . . ?
O1 C29 Na1 O5 -76.2(3) . . . . ?
O2 C29 Na1 O5 7.0(8) . . . . ?
C28 C29 Na1 O5 128.5(2) . . . . ?
O1 C29 Na1 N1 76.0(3) . . . . ?
O2 C29 Na1 N1 159.2(7) . . . . ?
C28 C29 Na1 N1 -79.3(2) . . . . ?
O1 C29 Na1 N2 137.1(3) . . . . ?
O2 C29 Na1 N2 -139.7(7) . . . . ?
C28 C29 Na1 N2 -18.2(2) . . . . ?
O1 C29 Na1 O3 -119.8(3) . . . . ?
O2 C29 Na1 O3 -36.6(7) . . . . ?
C28 C29 Na1 O3 84.9(2) . . . . ?
O1 C29 Na1 N4 128.7(4) . . . . ?
O2 C29 Na1 N4 -148.1(6) . . . . ?
C28 C29 Na1 N4 -26.6(4) . . . . ?
O1 C29 Na1 N3 -174.1(3) . . . . ?
O2 C29 Na1 N3 -90.9(7) . . . . ?
C28 C29 Na1 N3 30.6(3) . . . . ?
O1 C29 Na1 N5 8.9(3) . . . . ?
O2 C29 Na1 N5 92.1(7) . . . . ?
C28 C29 Na1 N5 -146.4(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         2.773
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.106