# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Faiz Ahmed Khan'
_publ_contact_author_email       FAIZ@IITK.AC.IN

_publ_section_title              
;
Azacrown-oxabridged macrocycle:
A novel hybrid fluorogenic chemosensor for transition and heavy metal ions
;
loop_
_publ_author_name
'Faiz Ahmed Khan'
'Karuppasamy Parasuraman'
'Kalyan K. Sadhu'

# Attachment 'ALL_CIF_CC1_PKS.cif'

# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2008

data_27mardm
_database_code_depnum_ccdc_archive 'CCDC 707106'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H47 N O7'
_chemical_formula_sum            'C36 H47 N O7'
_chemical_formula_weight         605.75
_chemical_absolute_configuration .

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 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 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   p212121

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'

_cell_length_a                   8.2548(11)
_cell_length_b                   18.988(3)
_cell_length_c                   20.873(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3271.7(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3144
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      19.94

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1304
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9908
_exptl_absorpt_correction_T_max  0.9950
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker2003)'

_exptl_special_details           ?

_diffrn_ambient_temperature      100(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  'Bruker SMART APEX'
_diffrn_measurement_method       /W-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count 3
_diffrn_standards_interval_time  60
_diffrn_standards_decay_%        0.5
_diffrn_reflns_number            21795
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         28.33
_reflns_number_total             4548
_reflns_number_gt                2584
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_cell_refinement       'SAINT 6.45 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 (Bruker, 2003)'
_computing_structure_solution    'SIR 92'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Diamond 2.1'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_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^)+(0.0646P)^2^+0.0000P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   10(10)
_refine_ls_number_reflns         4548
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0477
_refine_ls_wR_factor_ref         0.1340
_refine_ls_wR_factor_gt          0.1108
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_restrained_S_all      0.993
_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
O7 O 0.3246(2) 0.04249(10) 0.56161(9) 0.0616(5) Uani 1 1 d . . .
O1 O 0.0966(3) -0.05289(10) 0.53532(10) 0.0693(6) Uani 1 1 d . . .
O2 O -0.0808(2) 0.03305(11) 0.56996(10) 0.0689(6) Uani 1 1 d . . .
O3 O 0.2969(3) -0.06735(11) 0.66410(10) 0.0753(6) Uani 1 1 d . . .
O5 O 0.1939(3) -0.07667(12) 0.35325(12) 0.0798(6) Uani 1 1 d . . .
O6 O 0.0950(3) 0.07095(12) 0.41285(10) 0.0791(6) Uani 1 1 d . . .
O4 O 0.4392(3) -0.17665(12) 0.58681(11) 0.0828(7) Uani 1 1 d . . .
N1 N 0.4418(3) -0.15956(13) 0.41191(13) 0.0661(7) Uani 1 1 d . . .
C24 C 0.6880(3) -0.18468(15) 0.27527(14) 0.0585(7) Uani 1 1 d . . .
C23 C 0.6490(3) -0.13980(15) 0.32636(14) 0.0598(7) Uani 1 1 d . . .
C1 C 0.0807(4) 0.01523(15) 0.55815(15) 0.0600(7) Uani 1 1 d . . .
C36 C 0.6426(3) -0.06678(15) 0.31628(16) 0.0633(8) Uani 1 1 d . . .
C5 C 0.1924(4) 0.06458(15) 0.51880(14) 0.0595(7) Uani 1 1 d . . .
C22 C 0.6121(4) -0.16848(17) 0.39229(15) 0.0697(8) Uani 1 1 d . . .
H22A H 0.6392 -0.2193 0.3932 0.084 Uiso 1 1 calc R . .
H22B H 0.6825 -0.1445 0.4239 0.084 Uiso 1 1 calc R . .
C2 C 0.1988(4) 0.04045(15) 0.61099(14) 0.0602(7) Uani 1 1 d . . .
C4 C 0.1513(4) 0.13797(15) 0.54466(16) 0.0700(8) Uani 1 1 d . . .
H4 H 0.0399 0.1524 0.5312 0.084 Uiso 1 1 calc R . .
C12 C 0.2437(4) 0.00281(19) 0.67198(15) 0.0739(9) Uani 1 1 d . . .
H12A H 0.3305 0.0298 0.6936 0.089 Uiso 1 1 calc R . .
H12B H 0.1483 0.0028 0.7007 0.089 Uiso 1 1 calc R . .
C31 C 0.6800(4) -0.03859(16) 0.25473(17) 0.0670(8) Uani 1 1 d . . .
C29 C 0.7283(4) -0.15559(17) 0.21404(14) 0.0632(8) Uani 1 1 d . . .
C30 C 0.7246(4) -0.08363(18) 0.20580(16) 0.0705(9) Uani 1 1 d . . .
H30 H 0.7535 -0.0644 0.1654 0.085 Uiso 1 1 calc R . .
C3 C 0.1547(4) 0.11903(16) 0.61742(16) 0.0692(8) Uani 1 1 d . . .
H3 H 0.0440 0.1242 0.6363 0.083 Uiso 1 1 calc R . .
C21 C 0.2307(4) 0.05088(18) 0.44984(14) 0.0690(8) Uani 1 1 d . . .
H21A H 0.3270 0.0784 0.4367 0.083 Uiso 1 1 calc R . .
H21B H 0.2544 0.0003 0.4433 0.083 Uiso 1 1 calc R . .
C17 C 0.3268(4) -0.18594(17) 0.36527(18) 0.0769(9) Uani 1 1 d . . .
H17A H 0.3084 -0.2367 0.3730 0.092 Uiso 1 1 calc R . .
H17B H 0.3733 -0.1808 0.3218 0.092 Uiso 1 1 calc R . .
C13 C 0.4669(4) -0.07078(19) 0.65335(17) 0.0767(9) Uani 1 1 d . . .
H13A H 0.5254 -0.0528 0.6914 0.092 Uiso 1 1 calc R . .
H13B H 0.4962 -0.0411 0.6161 0.092 Uiso 1 1 calc R . .
C25 C 0.6891(4) -0.26047(17) 0.28005(16) 0.0755(9) Uani 1 1 d . . .
H25 H 0.6630 -0.2819 0.3199 0.091 Uiso 1 1 calc R . .
C8 C 0.2764(5) 0.16381(18) 0.6546(2) 0.0890(11) Uani 1 1 d . . .
H8A H 0.2644 0.1549 0.7011 0.107 Uiso 1 1 calc R . .
H8B H 0.3880 0.1508 0.6419 0.107 Uiso 1 1 calc R . .
C14 C 0.5144(5) -0.14577(18) 0.64079(18) 0.0835(10) Uani 1 1 d . . .
H14A H 0.6333 -0.1478 0.6348 0.100 Uiso 1 1 calc R . .
H14B H 0.4877 -0.1742 0.6791 0.100 Uiso 1 1 calc R . .
C35 C 0.6047(4) -0.01787(17) 0.3660(2) 0.0776(9) Uani 1 1 d . . .
H35 H 0.5799 -0.0345 0.4078 0.093 Uiso 1 1 calc R . .
C32 C 0.6705(4) 0.03541(19) 0.2442(2) 0.0852(10) Uani 1 1 d . . .
H32 H 0.6893 0.0536 0.2024 0.102 Uiso 1 1 calc R . .
C27 C 0.7664(5) -0.2724(2) 0.17029(18) 0.0907(11) Uani 1 1 d . . .
H27 H 0.7920 -0.3023 0.1353 0.109 Uiso 1 1 calc R . .
C7 C -0.1869(4) 0.0288(2) 0.51586(17) 0.0833(10) Uani 1 1 d . . .
H7A H -0.2968 0.0421 0.5289 0.125 Uiso 1 1 calc R . .
H7B H -0.1876 -0.0196 0.4994 0.125 Uiso 1 1 calc R . .
H7C H -0.1490 0.0609 0.4823 0.125 Uiso 1 1 calc R . .
C28 C 0.7687(4) -0.2024(2) 0.16287(16) 0.0812(10) Uani 1 1 d . . .
H28 H 0.7980 -0.1832 0.1224 0.097 Uiso 1 1 calc R . .
C26 C 0.7259(5) -0.30143(19) 0.23002(18) 0.0881(11) Uani 1 1 d . . .
H26 H 0.7245 -0.3512 0.2350 0.106 Uiso 1 1 calc R . .
C34 C 0.6041(4) 0.0530(2) 0.3537(3) 0.0979(13) Uani 1 1 d . . .
H34 H 0.5821 0.0848 0.3877 0.118 Uiso 1 1 calc R . .
C19 C 0.0511(4) -0.0370(2) 0.3499(2) 0.0890(11) Uani 1 1 d . . .
H19A H -0.0197 -0.0489 0.3866 0.107 Uiso 1 1 calc R . .
H19B H -0.0079 -0.0488 0.3100 0.107 Uiso 1 1 calc R . .
C15 C 0.4796(5) -0.14384(16) 0.52814(15) 0.0773(9) Uani 1 1 d . . .
H15A H 0.5986 -0.1392 0.5242 0.093 Uiso 1 1 calc R . .
H15B H 0.4309 -0.0962 0.5260 0.093 Uiso 1 1 calc R . .
C6 C 0.0231(5) -0.10657(18) 0.57348(18) 0.0876(11) Uani 1 1 d . . .
H6A H 0.0416 -0.1526 0.5535 0.131 Uiso 1 1 calc R . .
H6B H -0.0936 -0.0978 0.5766 0.131 Uiso 1 1 calc R . .
H6C H 0.0709 -0.1061 0.6165 0.131 Uiso 1 1 calc R . .
C20 C 0.0892(5) 0.0399(2) 0.35088(16) 0.0847(10) Uani 1 1 d . . .
H20A H 0.1952 0.0473 0.3297 0.102 Uiso 1 1 calc R . .
H20B H 0.0064 0.0650 0.3252 0.102 Uiso 1 1 calc R . .
C16 C 0.4148(5) -0.18900(16) 0.47564(16) 0.0785(9) Uani 1 1 d . . .
H16A H 0.4668 -0.2359 0.4781 0.094 Uiso 1 1 calc R . .
H16B H 0.2970 -0.1956 0.4822 0.094 Uiso 1 1 calc R . .
C18 C 0.1674(4) -0.14792(19) 0.3680(2) 0.0871(11) Uani 1 1 d . . .
H18A H 0.0908 -0.1689 0.3369 0.104 Uiso 1 1 calc R . .
H18B H 0.1201 -0.1522 0.4114 0.104 Uiso 1 1 calc R . .
C11 C 0.2745(5) 0.19497(18) 0.5278(2) 0.0998(13) Uani 1 1 d . . .
H11A H 0.2610 0.2088 0.4823 0.120 Uiso 1 1 calc R . .
H11B H 0.3855 0.1762 0.5333 0.120 Uiso 1 1 calc R . .
C33 C 0.6352(5) 0.0800(2) 0.2922(3) 0.1033(14) Uani 1 1 d . . .
H33 H 0.6314 0.1293 0.2846 0.124 Uiso 1 1 calc R . .
C9 C 0.2474(6) 0.2411(2) 0.6406(3) 0.1206(17) Uani 1 1 d . . .
H9A H 0.1405 0.2547 0.6583 0.145 Uiso 1 1 calc R . .
H9B H 0.3308 0.2692 0.6632 0.145 Uiso 1 1 calc R . .
C10 C 0.2514(8) 0.2597(2) 0.5708(3) 0.142(2) Uani 1 1 d . . .
H10A H 0.3411 0.2932 0.5630 0.170 Uiso 1 1 calc R . .
H10B H 0.1488 0.2834 0.5592 0.170 Uiso 1 1 calc R . .

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
O7 0.0557(11) 0.0715(12) 0.0577(11) 0.0005(10) 0.0061(10) 0.0020(9)
O1 0.0806(13) 0.0579(12) 0.0694(13) -0.0079(10) 0.0094(12) -0.0053(10)
O2 0.0577(12) 0.0833(13) 0.0656(13) -0.0067(11) 0.0057(11) -0.0013(10)
O3 0.0723(14) 0.0814(15) 0.0723(14) 0.0135(12) 0.0083(12) 0.0104(11)
O5 0.0576(12) 0.0875(15) 0.0943(16) -0.0046(13) 0.0022(13) -0.0067(11)
O6 0.0851(15) 0.0931(15) 0.0592(13) 0.0100(12) 0.0013(12) 0.0226(12)
O4 0.1049(18) 0.0732(14) 0.0702(15) 0.0110(12) 0.0197(14) 0.0014(12)
N1 0.0648(15) 0.0670(15) 0.0664(16) -0.0076(13) 0.0096(13) -0.0084(13)
C24 0.0526(16) 0.0655(18) 0.0573(17) 0.0029(14) -0.0028(15) 0.0078(13)
C23 0.0531(17) 0.0658(19) 0.0604(17) -0.0006(14) -0.0009(14) 0.0048(13)
C1 0.0585(17) 0.0604(17) 0.0612(18) -0.0036(14) 0.0065(15) 0.0020(13)
C36 0.0470(16) 0.0644(19) 0.078(2) -0.0032(16) -0.0007(15) 0.0008(13)
C5 0.0540(15) 0.0630(17) 0.0615(18) 0.0052(14) 0.0009(15) 0.0024(14)
C22 0.075(2) 0.0721(19) 0.0622(19) -0.0030(15) 0.0069(17) 0.0057(16)
C2 0.0605(17) 0.0640(17) 0.0562(17) -0.0014(14) 0.0084(15) -0.0002(14)
C4 0.0669(19) 0.0616(18) 0.082(2) 0.0020(16) 0.0041(18) 0.0040(14)
C12 0.072(2) 0.093(2) 0.0568(19) -0.0046(17) 0.0064(16) 0.0074(17)
C31 0.0524(17) 0.0663(19) 0.082(2) 0.0098(17) -0.0126(17) -0.0044(14)
C29 0.0572(17) 0.079(2) 0.0533(17) -0.0007(16) -0.0066(15) -0.0016(15)
C30 0.0651(19) 0.087(2) 0.0593(19) 0.0167(17) -0.0105(17) -0.0100(17)
C3 0.0611(18) 0.0675(18) 0.079(2) -0.0112(16) 0.0040(16) 0.0039(15)
C21 0.0640(19) 0.084(2) 0.0594(18) 0.0099(16) 0.0071(16) 0.0088(16)
C17 0.070(2) 0.0692(19) 0.091(2) -0.0218(18) 0.008(2) -0.0120(17)
C13 0.067(2) 0.099(3) 0.064(2) 0.0002(18) 0.0006(17) 0.0094(18)
C25 0.088(2) 0.070(2) 0.068(2) 0.0017(17) 0.0049(19) 0.0103(17)
C8 0.077(2) 0.089(2) 0.101(3) -0.030(2) 0.004(2) -0.0083(19)
C14 0.088(2) 0.094(3) 0.069(2) 0.014(2) 0.005(2) 0.016(2)
C35 0.0595(18) 0.072(2) 0.101(3) -0.0148(19) 0.0129(19) -0.0061(16)
C32 0.068(2) 0.070(2) 0.118(3) 0.016(2) -0.015(2) -0.0071(17)
C27 0.117(3) 0.091(3) 0.064(2) -0.018(2) -0.002(2) 0.003(2)
C7 0.0629(19) 0.114(3) 0.073(2) -0.003(2) -0.0072(19) -0.0045(19)
C28 0.084(2) 0.107(3) 0.0522(18) 0.0024(19) -0.0010(18) 0.000(2)
C26 0.107(3) 0.074(2) 0.082(2) -0.013(2) 0.000(2) 0.015(2)
C34 0.066(2) 0.075(3) 0.152(4) -0.030(3) 0.021(3) -0.0085(18)
C19 0.058(2) 0.120(3) 0.089(3) -0.003(2) -0.0062(19) 0.004(2)
C15 0.100(3) 0.068(2) 0.064(2) 0.0046(17) 0.015(2) -0.0039(18)
C6 0.098(3) 0.066(2) 0.098(3) 0.0073(19) 0.006(2) -0.0180(19)
C20 0.083(2) 0.111(3) 0.060(2) 0.015(2) -0.0035(19) 0.018(2)
C16 0.088(2) 0.0657(18) 0.082(2) -0.0001(18) 0.024(2) -0.0068(17)
C18 0.073(2) 0.091(3) 0.097(3) -0.013(2) 0.010(2) -0.0234(19)
C11 0.116(3) 0.067(2) 0.117(3) 0.009(2) 0.008(3) -0.015(2)
C33 0.076(2) 0.064(2) 0.170(5) 0.002(3) 0.007(3) -0.0074(19)
C9 0.112(3) 0.082(3) 0.168(5) -0.050(3) 0.006(4) -0.012(2)
C10 0.168(5) 0.066(3) 0.191(6) -0.011(3) 0.012(5) -0.015(3)

_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
O7 C2 1.464(3) . ?
O7 C5 1.471(3) . ?
O1 C1 1.385(3) . ?
O1 C6 1.429(4) . ?
O2 C1 1.398(4) . ?
O2 C7 1.431(4) . ?
O3 C12 1.412(4) . ?
O3 C13 1.423(4) . ?
O5 C19 1.400(4) . ?
O5 C18 1.405(4) . ?
O6 C21 1.412(4) . ?
O6 C20 1.422(4) . ?
O4 C15 1.414(4) . ?
O4 C14 1.414(4) . ?
N1 C17 1.449(4) . ?
N1 C16 1.460(4) . ?
N1 C22 1.474(4) . ?
C24 C23 1.403(4) . ?
C24 C29 1.432(4) . ?
C24 C25 1.442(4) . ?
C23 C36 1.403(4) . ?
C23 C22 1.511(4) . ?
C1 C2 1.548(4) . ?
C1 C5 1.550(4) . ?
C36 C31 1.426(4) . ?
C36 C35 1.428(5) . ?
C5 C21 1.496(4) . ?
C5 C4 1.533(4) . ?
C2 C12 1.506(4) . ?
C2 C3 1.542(4) . ?
C4 C11 1.527(5) . ?
C4 C3 1.561(5) . ?
C31 C30 1.382(5) . ?
C31 C32 1.424(4) . ?
C29 C30 1.378(4) . ?
C29 C28 1.428(5) . ?
C3 C8 1.528(5) . ?
C17 C18 1.502(5) . ?
C13 C14 1.500(5) . ?
C25 C26 1.337(4) . ?
C8 C9 1.516(6) . ?
C35 C34 1.369(5) . ?
C32 C33 1.343(6) . ?
C27 C28 1.339(5) . ?
C27 C26 1.403(5) . ?
C34 C33 1.407(6) . ?
C19 C20 1.495(5) . ?
C15 C16 1.491(4) . ?
C11 C10 1.534(6) . ?
C9 C10 1.500(7) . ?

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
C2 O7 C5 84.77(19) . . ?
C1 O1 C6 115.8(2) . . ?
C1 O2 C7 115.5(2) . . ?
C12 O3 C13 111.6(3) . . ?
C19 O5 C18 113.5(3) . . ?
C21 O6 C20 114.4(3) . . ?
C15 O4 C14 113.8(3) . . ?
C17 N1 C16 112.3(3) . . ?
C17 N1 C22 113.5(2) . . ?
C16 N1 C22 110.8(3) . . ?
C23 C24 C29 119.9(3) . . ?
C23 C24 C25 123.7(3) . . ?
C29 C24 C25 116.4(3) . . ?
C24 C23 C36 119.7(3) . . ?
C24 C23 C22 121.3(3) . . ?
C36 C23 C22 119.0(3) . . ?
O1 C1 O2 112.1(2) . . ?
O1 C1 C2 118.4(2) . . ?
O2 C1 C2 113.6(2) . . ?
O1 C1 C5 109.0(2) . . ?
O2 C1 C5 121.0(2) . . ?
C2 C1 C5 79.4(2) . . ?
C23 C36 C31 119.9(3) . . ?
C23 C36 C35 122.8(3) . . ?
C31 C36 C35 117.3(3) . . ?
O7 C5 C21 112.2(2) . . ?
O7 C5 C4 102.1(2) . . ?
C21 C5 C4 122.9(3) . . ?
O7 C5 C1 87.0(2) . . ?
C21 C5 C1 122.0(3) . . ?
C4 C5 C1 103.4(2) . . ?
O7 C5 C2 47.46(14) . . ?
C21 C5 C2 152.8(2) . . ?
C4 C5 C2 82.7(2) . . ?
C1 C5 C2 50.24(16) . . ?
N1 C22 C23 113.8(3) . . ?
O7 C2 C12 115.6(2) . . ?
O7 C2 C3 101.7(2) . . ?
C12 C2 C3 116.3(3) . . ?
O7 C2 C1 87.3(2) . . ?
C12 C2 C1 127.6(3) . . ?
C3 C2 C1 102.3(2) . . ?
O7 C2 C5 47.77(14) . . ?
C12 C2 C5 159.8(2) . . ?
C3 C2 C5 81.6(2) . . ?
C1 C2 C5 50.35(16) . . ?
C11 C4 C5 114.5(3) . . ?
C11 C4 C3 112.1(3) . . ?
C5 C4 C3 97.4(2) . . ?
O3 C12 C2 115.2(3) . . ?
C30 C31 C32 120.7(3) . . ?
C30 C31 C36 119.4(3) . . ?
C32 C31 C36 119.8(3) . . ?
C30 C29 C28 121.9(3) . . ?
C30 C29 C24 119.3(3) . . ?
C28 C29 C24 118.8(3) . . ?
C29 C30 C31 121.8(3) . . ?
C8 C3 C2 115.3(3) . . ?
C8 C3 C4 112.2(3) . . ?
C2 C3 C4 98.2(2) . . ?
O6 C21 C5 108.2(2) . . ?
N1 C17 C18 112.4(3) . . ?
O3 C13 C14 109.2(3) . . ?
C26 C25 C24 121.8(3) . . ?
C9 C8 C3 109.7(3) . . ?
O4 C14 C13 114.7(3) . . ?
C34 C35 C36 120.2(4) . . ?
C33 C32 C31 121.2(4) . . ?
C28 C27 C26 119.7(3) . . ?
C27 C28 C29 121.9(3) . . ?
C25 C26 C27 121.3(3) . . ?
C35 C34 C33 121.9(4) . . ?
O5 C19 C20 110.3(3) . . ?
O4 C15 C16 107.4(3) . . ?
O6 C20 C19 115.1(3) . . ?
N1 C16 C15 113.2(2) . . ?
O5 C18 C17 108.6(3) . . ?
C4 C11 C10 110.5(4) . . ?
C32 C33 C34 119.4(4) . . ?
C10 C9 C8 114.2(4) . . ?
C9 C10 C11 112.6(4) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        28.33
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.144
_refine_diff_density_min         -0.135
_refine_diff_density_rms         0.031

# Attachment 'CIF_L1+Na_MeCN__Et2O.cif'

data_17janam
_database_code_depnum_ccdc_archive 'CCDC 707107'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H47 Cl N Na O11'
_chemical_formula_sum            'C36 H47 Cl N Na O11'
_chemical_formula_weight         728.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   11.4813(19)
_cell_length_b                   13.416(2)
_cell_length_c                   13.433(2)
_cell_angle_alpha                69.085(3)
_cell_angle_beta                 73.360(3)
_cell_angle_gamma                66.898(3)
_cell_volume                     1751.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1941
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      26.27

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             772
_exptl_absorpt_coefficient_mu    0.184
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9840
_exptl_absorpt_correction_T_max  0.9912
_exptl_absorpt_process_details   'SADABS 2.01 (Bruker 2003)'

_exptl_special_details           ?

_diffrn_ambient_temperature      100(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  'Bruker SMART APEX'
_diffrn_measurement_method       /W-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         60
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0.5
_diffrn_reflns_number            9825
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0807
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         26.00
_reflns_number_total             6726
_reflns_number_gt                4574
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_cell_refinement       'SAINT 6.45 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 (Bruker, 2003)'
_computing_structure_solution    'SIR 92'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Diamond 3.1d'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_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^)+(0.1035P)^2^+0.0000P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6726
_refine_ls_number_parameters     451
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0654
_refine_ls_wR_factor_ref         0.1965
_refine_ls_wR_factor_gt          0.1660
_refine_ls_goodness_of_fit_ref   1.067
_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
O5 O 0.7399(2) 0.02814(19) 0.35681(17) 0.0250(5) Uani 1 1 d . . .
O7 O 0.5377(2) 0.45138(19) 0.29847(18) 0.0252(5) Uani 1 1 d . . .
O6 O 0.7930(2) 0.3489(2) 0.28743(18) 0.0259(5) Uani 1 1 d . . .
O2 O 0.3795(2) 0.3067(2) 0.43213(18) 0.0272(6) Uani 1 1 d . . .
O1 O 0.4484(2) 0.34062(19) 0.21573(17) 0.0238(5) Uani 1 1 d . . .
O3 O 0.1765(2) 0.4174(2) 0.39098(18) 0.0299(6) Uani 1 1 d . . .
O4 O 0.4884(2) 0.11980(19) 0.34161(17) 0.0252(5) Uani 1 1 d . . .
O10 O 0.8179(2) 0.1958(2) 0.58148(19) 0.0372(7) Uani 1 1 d . . .
O8 O 0.6531(2) 0.1891(3) 0.5161(2) 0.0422(7) Uani 1 1 d . . .
O9 O 0.6052(2) 0.2449(2) 0.6722(2) 0.0411(7) Uani 1 1 d . . .
O11 O 0.7198(3) 0.0573(2) 0.6738(2) 0.0503(8) Uani 1 1 d . . .
C1 C 0.3612(3) 0.4443(3) 0.2458(3) 0.0232(7) Uani 1 1 d . . .
C2 C 0.2603(3) 0.4882(3) 0.1737(3) 0.0248(7) Uani 1 1 d . . .
H2 H 0.1798 0.5416 0.2034 0.030 Uiso 1 1 calc R . .
C3 C 0.2401(3) 0.3733(3) 0.1928(3) 0.0270(8) Uani 1 1 d . . .
H3 H 0.1513 0.3756 0.2323 0.032 Uiso 1 1 calc R . .
C4 C 0.3386(3) 0.2971(3) 0.2686(3) 0.0249(8) Uani 1 1 d . . .
C5 C 0.3047(3) 0.3661(3) 0.3507(3) 0.0268(8) Uani 1 1 d . . .
C6 C 0.1129(4) 0.3394(4) 0.4642(3) 0.0382(9) Uani 1 1 d . . .
H6A H 0.0237 0.3809 0.4891 0.057 Uiso 1 1 calc R . .
H6B H 0.1573 0.2961 0.5264 0.057 Uiso 1 1 calc R . .
H6C H 0.1142 0.2878 0.4272 0.057 Uiso 1 1 calc R . .
C7 C 0.3641(4) 0.3702(3) 0.5050(3) 0.0338(9) Uani 1 1 d . . .
H7A H 0.4196 0.3235 0.5595 0.051 Uiso 1 1 calc R . .
H7B H 0.2743 0.3918 0.5410 0.051 Uiso 1 1 calc R . .
H7C H 0.3878 0.4382 0.4641 0.051 Uiso 1 1 calc R . .
C8 C 0.3029(4) 0.5416(3) 0.0540(3) 0.0299(8) Uani 1 1 d . . .
H8A H 0.3891 0.4935 0.0281 0.036 Uiso 1 1 calc R . .
H8B H 0.3080 0.6166 0.0444 0.036 Uiso 1 1 calc R . .
C9 C 0.2060(4) 0.5543(3) -0.0116(3) 0.0373(9) Uani 1 1 d . . .
H9A H 0.2390 0.5806 -0.0896 0.045 Uiso 1 1 calc R . .
H9B H 0.1239 0.6124 0.0062 0.045 Uiso 1 1 calc R . .
C10 C 0.1806(4) 0.4431(3) 0.0107(3) 0.0355(9) Uani 1 1 d . . .
H10A H 0.0891 0.4529 0.0429 0.043 Uiso 1 1 calc R . .
H10B H 0.1969 0.4256 -0.0586 0.043 Uiso 1 1 calc R . .
C11 C 0.2652(3) 0.3435(3) 0.0873(3) 0.0303(8) Uani 1 1 d . . .
H11A H 0.2438 0.2744 0.1016 0.036 Uiso 1 1 calc R . .
H11B H 0.3570 0.3293 0.0541 0.036 Uiso 1 1 calc R . .
C12 C 0.4313(3) 0.5186(3) 0.2436(3) 0.0275(8) Uani 1 1 d . . .
H12A H 0.4618 0.5561 0.1679 0.033 Uiso 1 1 calc R . .
H12B H 0.3729 0.5776 0.2795 0.033 Uiso 1 1 calc R . .
C13 C 0.6156(3) 0.5149(3) 0.2901(3) 0.0284(8) Uani 1 1 d . . .
H13A H 0.5669 0.5742 0.3279 0.034 Uiso 1 1 calc R . .
H13B H 0.6428 0.5517 0.2132 0.034 Uiso 1 1 calc R . .
C14 C 0.7306(3) 0.4352(3) 0.3410(3) 0.0284(8) Uani 1 1 d . . .
H14A H 0.7898 0.4758 0.3335 0.034 Uiso 1 1 calc R . .
H14B H 0.7037 0.4021 0.4190 0.034 Uiso 1 1 calc R . .
C15 C 0.9238(3) 0.2935(3) 0.3024(3) 0.0267(8) Uani 1 1 d . . .
H15A H 0.9273 0.2519 0.3795 0.032 Uiso 1 1 calc R . .
H15B H 0.9678 0.3502 0.2818 0.032 Uiso 1 1 calc R . .
C16 C 0.9907(3) 0.2130(3) 0.2343(3) 0.0244(7) Uani 1 1 d . . .
H16A H 0.9943 0.2568 0.1572 0.029 Uiso 1 1 calc R . .
H16B H 1.0802 0.1737 0.2477 0.029 Uiso 1 1 calc R . .
C17 C 0.9256(3) 0.0608(3) 0.3681(2) 0.0247(7) Uani 1 1 d . . .
H17A H 0.8815 0.1125 0.4146 0.030 Uiso 1 1 calc R . .
H17B H 1.0147 0.0210 0.3828 0.030 Uiso 1 1 calc R . .
C18 C 0.8584(3) -0.0241(3) 0.3985(3) 0.0277(8) Uani 1 1 d . . .
H18A H 0.9138 -0.0882 0.3683 0.033 Uiso 1 1 calc R . .
H18B H 0.8406 -0.0536 0.4782 0.033 Uiso 1 1 calc R . .
C19 C 0.6624(3) -0.0434(3) 0.3968(3) 0.0280(8) Uani 1 1 d . . .
H19A H 0.6279 -0.0503 0.4745 0.034 Uiso 1 1 calc R . .
H19B H 0.7147 -0.1196 0.3885 0.034 Uiso 1 1 calc R . .
C20 C 0.5543(3) 0.0062(3) 0.3344(3) 0.0294(8) Uani 1 1 d . . .
H20A H 0.5879 0.0059 0.2579 0.035 Uiso 1 1 calc R . .
H20B H 0.4947 -0.0385 0.3652 0.035 Uiso 1 1 calc R . .
C21 C 0.3790(3) 0.1720(3) 0.2898(3) 0.0255(8) Uani 1 1 d . . .
H21A H 0.3078 0.1441 0.3365 0.031 Uiso 1 1 calc R . .
H21B H 0.3999 0.1527 0.2208 0.031 Uiso 1 1 calc R . .
C22 C 1.0036(3) 0.0527(3) 0.1837(2) 0.0238(7) Uani 1 1 d . . .
H22A H 0.9639 -0.0065 0.2018 0.029 Uiso 1 1 calc R . .
H22B H 1.0922 0.0149 0.1997 0.029 Uiso 1 1 calc R . .
C23 C 1.0103(3) 0.1122(3) 0.0631(2) 0.0221(7) Uani 1 1 d . . .
C24 C 1.1249(3) 0.1308(3) -0.0013(3) 0.0259(8) Uani 1 1 d . . .
C25 C 1.2400(3) 0.0996(3) 0.0389(3) 0.0314(8) Uani 1 1 d . . .
H25 H 1.2422 0.0635 0.1138 0.038 Uiso 1 1 calc R . .
C26 C 1.3475(4) 0.1205(3) -0.0280(3) 0.0407(10) Uani 1 1 d . . .
H26 H 1.4231 0.0979 0.0011 0.049 Uiso 1 1 calc R . .
C27 C 1.3486(4) 0.1746(4) -0.1389(3) 0.0434(10) Uani 1 1 d . . .
H27 H 1.4240 0.1891 -0.1841 0.052 Uiso 1 1 calc R . .
C28 C 1.2433(4) 0.2052(4) -0.1804(3) 0.0403(10) Uani 1 1 d . . .
H28 H 1.2448 0.2426 -0.2553 0.048 Uiso 1 1 calc R . .
C29 C 1.1275(3) 0.1839(3) -0.1159(3) 0.0303(8) Uani 1 1 d . . .
C30 C 1.0208(4) 0.2099(3) -0.1611(3) 0.0329(9) Uani 1 1 d . . .
H30 H 1.0245 0.2431 -0.2368 0.040 Uiso 1 1 calc R . .
C31 C 0.9099(3) 0.1891(3) -0.0995(3) 0.0280(8) Uani 1 1 d . . .
C32 C 0.8030(4) 0.2096(3) -0.1462(3) 0.0305(8) Uani 1 1 d . . .
H32 H 0.8085 0.2379 -0.2225 0.037 Uiso 1 1 calc R . .
C33 C 0.6938(4) 0.1900(3) -0.0850(3) 0.0313(8) Uani 1 1 d . . .
H33 H 0.6243 0.2035 -0.1182 0.038 Uiso 1 1 calc R . .
C34 C 0.6838(3) 0.1495(3) 0.0285(3) 0.0302(8) Uani 1 1 d . . .
H34 H 0.6061 0.1378 0.0712 0.036 Uiso 1 1 calc R . .
C35 C 0.7832(3) 0.1268(3) 0.0782(3) 0.0261(8) Uani 1 1 d . . .
H35 H 0.7736 0.1003 0.1549 0.031 Uiso 1 1 calc R . .
C36 C 0.9021(3) 0.1426(3) 0.0159(3) 0.0245(7) Uani 1 1 d . . .
N1 N 0.9301(2) 0.1281(2) 0.2540(2) 0.0215(6) Uani 1 1 d . . .
Cl1 Cl 0.69918(7) 0.17168(7) 0.61115(6) 0.0257(2) Uani 1 1 d . . .
Na Na 0.62445(12) 0.23800(11) 0.32999(10) 0.0279(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
O5 0.0241(12) 0.0243(13) 0.0262(12) -0.0021(10) -0.0065(9) -0.0105(10)
O7 0.0242(12) 0.0231(13) 0.0328(13) -0.0079(10) -0.0120(10) -0.0071(10)
O6 0.0189(11) 0.0273(13) 0.0379(13) -0.0177(11) -0.0076(10) -0.0042(10)
O2 0.0279(13) 0.0250(13) 0.0287(12) -0.0059(10) -0.0127(10) -0.0045(11)
O1 0.0235(12) 0.0215(13) 0.0286(12) -0.0049(10) -0.0075(9) -0.0093(10)
O3 0.0229(12) 0.0337(14) 0.0286(13) -0.0080(11) -0.0040(10) -0.0053(11)
O4 0.0261(12) 0.0223(13) 0.0288(12) -0.0064(10) -0.0093(10) -0.0069(10)
O10 0.0289(14) 0.0527(18) 0.0333(14) -0.0101(13) -0.0034(11) -0.0195(13)
O8 0.0316(14) 0.0618(19) 0.0318(14) -0.0199(13) -0.0130(11) -0.0023(14)
O9 0.0270(13) 0.0558(18) 0.0376(15) -0.0284(14) -0.0068(11) 0.0043(13)
O11 0.0489(17) 0.0315(16) 0.071(2) 0.0046(15) -0.0318(15) -0.0152(14)
C1 0.0220(17) 0.0237(18) 0.0262(17) -0.0106(15) -0.0077(13) -0.0042(15)
C2 0.0242(17) 0.0278(19) 0.0240(17) -0.0069(15) -0.0085(13) -0.0071(15)
C3 0.0255(18) 0.028(2) 0.0293(18) -0.0040(15) -0.0118(14) -0.0087(16)
C4 0.0205(17) 0.0283(19) 0.0275(17) -0.0036(15) -0.0075(13) -0.0108(15)
C5 0.0227(17) 0.0263(19) 0.0269(18) -0.0031(15) -0.0092(14) -0.0037(15)
C6 0.034(2) 0.046(3) 0.0296(19) -0.0032(18) -0.0045(16) -0.0152(19)
C7 0.035(2) 0.040(2) 0.0292(19) -0.0138(17) -0.0116(15) -0.0078(18)
C8 0.041(2) 0.028(2) 0.0240(18) -0.0052(15) -0.0108(15) -0.0129(17)
C9 0.047(2) 0.034(2) 0.0298(19) -0.0067(17) -0.0177(17) -0.0064(19)
C10 0.036(2) 0.046(2) 0.0304(19) -0.0107(18) -0.0150(16) -0.0123(19)
C11 0.0305(19) 0.031(2) 0.0321(19) -0.0096(16) -0.0089(15) -0.0095(17)
C12 0.0220(17) 0.0221(18) 0.0341(19) -0.0016(15) -0.0126(14) -0.0028(15)
C13 0.0208(17) 0.0242(19) 0.046(2) -0.0134(16) -0.0075(15) -0.0086(15)
C14 0.0213(17) 0.034(2) 0.038(2) -0.0216(17) -0.0061(14) -0.0067(16)
C15 0.0195(16) 0.031(2) 0.0342(19) -0.0138(16) -0.0069(14) -0.0074(15)
C16 0.0172(16) 0.0273(19) 0.0302(18) -0.0115(15) -0.0043(13) -0.0053(14)
C17 0.0229(17) 0.0303(19) 0.0203(16) -0.0077(14) -0.0052(13) -0.0063(15)
C18 0.0199(16) 0.032(2) 0.0236(17) -0.0041(15) -0.0040(13) -0.0033(15)
C19 0.0263(18) 0.0233(19) 0.0302(18) -0.0037(15) -0.0037(14) -0.0078(15)
C20 0.0273(18) 0.0186(18) 0.043(2) -0.0060(16) -0.0078(15) -0.0094(15)
C21 0.0255(17) 0.0274(19) 0.0284(18) -0.0070(15) -0.0088(14) -0.0111(15)
C22 0.0219(17) 0.0232(18) 0.0250(17) -0.0080(14) -0.0045(13) -0.0043(15)
C23 0.0259(17) 0.0222(18) 0.0196(16) -0.0086(14) -0.0066(13) -0.0048(14)
C24 0.0327(19) 0.0248(19) 0.0248(17) -0.0123(15) -0.0042(14) -0.0095(16)
C25 0.0303(19) 0.028(2) 0.040(2) -0.0165(17) -0.0002(15) -0.0116(17)
C26 0.025(2) 0.040(2) 0.065(3) -0.029(2) 0.0001(18) -0.0109(18)
C27 0.039(2) 0.042(3) 0.052(3) -0.025(2) 0.0153(19) -0.023(2)
C28 0.045(2) 0.046(3) 0.031(2) -0.0198(19) 0.0097(17) -0.020(2)
C29 0.039(2) 0.028(2) 0.0256(18) -0.0154(16) 0.0058(15) -0.0139(17)
C30 0.043(2) 0.029(2) 0.0214(17) -0.0076(15) -0.0016(15) -0.0092(18)
C31 0.037(2) 0.0205(18) 0.0269(18) -0.0089(15) -0.0085(15) -0.0049(16)
C32 0.046(2) 0.0253(19) 0.0204(17) -0.0075(15) -0.0167(15) -0.0026(17)
C33 0.041(2) 0.030(2) 0.0292(19) -0.0122(16) -0.0187(16) -0.0057(17)
C34 0.0306(19) 0.030(2) 0.0335(19) -0.0103(16) -0.0096(15) -0.0091(16)
C35 0.0298(18) 0.0225(18) 0.0276(18) -0.0090(15) -0.0095(14) -0.0049(15)
C36 0.0305(18) 0.0194(17) 0.0255(17) -0.0101(14) -0.0066(14) -0.0053(15)
N1 0.0224(14) 0.0230(15) 0.0208(14) -0.0078(12) -0.0050(11) -0.0066(12)
Cl1 0.0234(4) 0.0305(5) 0.0225(4) -0.0087(3) -0.0070(3) -0.0047(4)
Na 0.0300(7) 0.0273(8) 0.0302(7) -0.0070(6) -0.0134(6) -0.0083(6)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O5 C19 1.426(4) . ?
O5 C18 1.436(4) . ?
O5 Na 2.537(3) . ?
O7 C13 1.418(4) . ?
O7 C12 1.423(4) . ?
O7 Na 2.550(3) . ?
O6 C14 1.421(4) . ?
O6 C15 1.427(4) . ?
O6 Na 2.703(3) . ?
O2 C5 1.396(4) . ?
O2 C7 1.446(4) . ?
O2 Na 2.702(3) . ?
O1 C1 1.475(4) . ?
O1 C4 1.484(4) . ?
O1 Na 2.534(2) . ?
O3 C5 1.395(4) . ?
O3 C6 1.432(4) . ?
O4 C21 1.419(4) . ?
O4 C20 1.436(4) . ?
O4 Na 2.571(3) . ?
O10 Cl1 1.436(2) . ?
O8 Cl1 1.429(2) . ?
O8 Na 2.433(3) . ?
O9 Cl1 1.428(3) . ?
O11 Cl1 1.423(3) . ?
C1 C12 1.496(5) . ?
C1 C2 1.525(4) . ?
C1 C5 1.570(5) . ?
C2 C8 1.530(5) . ?
C2 C3 1.567(5) . ?
C3 C11 1.528(5) . ?
C3 C4 1.538(4) . ?
C4 C21 1.496(5) . ?
C4 C5 1.558(5) . ?
C8 C9 1.533(5) . ?
C9 C10 1.540(6) . ?
C10 C11 1.536(5) . ?
C13 C14 1.498(5) . ?
C15 C16 1.498(5) . ?
C16 N1 1.467(4) . ?
C17 N1 1.474(4) . ?
C17 C18 1.497(5) . ?
C19 C20 1.494(4) . ?
C22 N1 1.477(4) . ?
C22 C23 1.523(4) . ?
C23 C36 1.407(4) . ?
C23 C24 1.412(5) . ?
C24 C25 1.424(5) . ?
C24 C29 1.444(5) . ?
C25 C26 1.366(5) . ?
C26 C27 1.405(6) . ?
C27 C28 1.331(6) . ?
C28 C29 1.436(5) . ?
C29 C30 1.389(5) . ?
C30 C31 1.377(5) . ?
C31 C32 1.424(5) . ?
C31 C36 1.440(5) . ?
C32 C33 1.353(5) . ?
C33 C34 1.411(5) . ?
C34 C35 1.364(4) . ?
C35 C36 1.434(5) . ?

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
C19 O5 C18 111.9(2) . . ?
C19 O5 Na 117.12(18) . . ?
C18 O5 Na 119.8(2) . . ?
C13 O7 C12 111.6(2) . . ?
C13 O7 Na 122.62(18) . . ?
C12 O7 Na 120.69(19) . . ?
C14 O6 C15 111.4(2) . . ?
C14 O6 Na 105.82(18) . . ?
C15 O6 Na 123.3(2) . . ?
C5 O2 C7 114.0(3) . . ?
C5 O2 Na 105.91(18) . . ?
C7 O2 Na 112.67(19) . . ?
C1 O1 C4 84.8(2) . . ?
C1 O1 Na 110.63(16) . . ?
C4 O1 Na 109.40(16) . . ?
C5 O3 C6 113.8(3) . . ?
C21 O4 C20 111.7(2) . . ?
C21 O4 Na 119.28(19) . . ?
C20 O4 Na 117.93(18) . . ?
Cl1 O8 Na 164.19(18) . . ?
O1 C1 C12 112.6(3) . . ?
O1 C1 C2 102.1(2) . . ?
C12 C1 C2 120.3(3) . . ?
O1 C1 C5 87.2(2) . . ?
C12 C1 C5 125.1(3) . . ?
C2 C1 C5 102.9(2) . . ?
O1 C1 C4 47.77(16) . . ?
C12 C1 C4 155.1(3) . . ?
C2 C1 C4 82.5(2) . . ?
C5 C1 C4 50.07(19) . . ?
C1 C2 C8 115.7(3) . . ?
C1 C2 C3 97.8(3) . . ?
C8 C2 C3 112.0(3) . . ?
C11 C3 C4 115.3(3) . . ?
C11 C3 C2 112.3(3) . . ?
C4 C3 C2 98.3(3) . . ?
O1 C4 C21 111.9(3) . . ?
O1 C4 C3 101.8(2) . . ?
C21 C4 C3 119.0(3) . . ?
O1 C4 C5 87.3(2) . . ?
C21 C4 C5 128.4(3) . . ?
C3 C4 C5 101.6(3) . . ?
O1 C4 C1 47.39(16) . . ?
C21 C4 C1 156.0(3) . . ?
C3 C4 C1 81.4(2) . . ?
C5 C4 C1 50.60(18) . . ?
O3 C5 O2 112.4(3) . . ?
O3 C5 C4 120.1(3) . . ?
O2 C5 C4 110.7(3) . . ?
O3 C5 C1 113.5(3) . . ?
O2 C5 C1 117.2(3) . . ?
C4 C5 C1 79.3(2) . . ?
C2 C8 C9 109.5(3) . . ?
C8 C9 C10 112.5(3) . . ?
C11 C10 C9 112.6(3) . . ?
C3 C11 C10 108.1(3) . . ?
O7 C12 C1 108.9(3) . . ?
O7 C13 C14 107.6(3) . . ?
O6 C14 C13 107.8(3) . . ?
O6 C15 C16 109.9(3) . . ?
N1 C16 C15 114.6(3) . . ?
N1 C17 C18 113.7(3) . . ?
O5 C18 C17 109.4(3) . . ?
O5 C19 C20 108.9(3) . . ?
O4 C20 C19 107.6(3) . . ?
O4 C21 C4 109.5(3) . . ?
N1 C22 C23 114.2(3) . . ?
C36 C23 C24 120.5(3) . . ?
C36 C23 C22 118.6(3) . . ?
C24 C23 C22 120.8(3) . . ?
C23 C24 C25 124.3(3) . . ?
C23 C24 C29 118.6(3) . . ?
C25 C24 C29 117.1(3) . . ?
C26 C25 C24 121.3(4) . . ?
C25 C26 C27 121.4(4) . . ?
C28 C27 C26 119.5(4) . . ?
C27 C28 C29 122.4(4) . . ?
C30 C29 C28 122.0(3) . . ?
C30 C29 C24 119.8(3) . . ?
C28 C29 C24 118.2(3) . . ?
C31 C30 C29 122.1(3) . . ?
C30 C31 C32 122.3(3) . . ?
C30 C31 C36 119.2(3) . . ?
C32 C31 C36 118.6(3) . . ?
C33 C32 C31 121.9(3) . . ?
C32 C33 C34 119.6(3) . . ?
C35 C34 C33 121.5(3) . . ?
C34 C35 C36 120.6(3) . . ?
C23 C36 C35 122.5(3) . . ?
C23 C36 C31 119.7(3) . . ?
C35 C36 C31 117.8(3) . . ?
C16 N1 C17 109.4(2) . . ?
C16 N1 C22 110.4(2) . . ?
C17 N1 C22 109.4(3) . . ?
O11 Cl1 O9 109.85(18) . . ?
O11 Cl1 O8 109.01(18) . . ?
O9 Cl1 O8 108.85(15) . . ?
O11 Cl1 O10 109.54(16) . . ?
O9 Cl1 O10 109.74(17) . . ?
O8 Cl1 O10 109.84(15) . . ?
O8 Na O1 139.84(10) . . ?
O8 Na O5 81.93(9) . . ?
O1 Na O5 120.17(9) . . ?
O8 Na O7 96.83(10) . . ?
O1 Na O7 65.30(7) . . ?
O5 Na O7 172.41(9) . . ?
O8 Na O4 103.33(10) . . ?
O1 Na O4 65.59(8) . . ?
O5 Na O4 63.72(8) . . ?
O7 Na O4 123.74(9) . . ?
O8 Na O2 78.06(8) . . ?
O1 Na O2 62.06(7) . . ?
O5 Na O2 118.53(8) . . ?
O7 Na O2 68.26(8) . . ?
O4 Na O2 65.64(8) . . ?
O8 Na O6 83.72(9) . . ?
O1 Na O6 113.56(8) . . ?
O5 Na O6 110.89(8) . . ?
O7 Na O6 61.53(7) . . ?
O4 Na O6 169.89(9) . . ?
O2 Na O6 123.54(9) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.097