# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2004


data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'ProfD Francesc Lloret'
_publ_contact_author_address     
;
Departament de Quimica Inorganica
Universitat de Valencia
Burjassot (Valencia)
46100
SPAIN
;

_publ_contact_author_email       FRANCISCO.LLORET@UV.ES

_publ_section_title              
;
Self-assembly and magnetic properties of a
double-propeller octanuclear copper(II) complex with a meso-helicate
type metallacryptand core
;
loop_
_publ_author_name
'Francesc Lloret'
'Kevin Bernot'
'Joan Cano'
'Yves Journaux'
'Miguel Julve'
'Xavier Ottenwaelder'
;
E.Pardo
;
'Jorge Pasan'
'Rafael Ruiz-Garcia'
'Catalina Ruiz-Perez'

data_COMPOUND_3
_database_code_depnum_ccdc_archive 'CCDC 227333'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H174 Cl6 Cu8 N24 Na2 O54'
_chemical_formula_weight         3151.47

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Hexagonal
_symmetry_space_group_name_H-M   P-6c2
_symmetry_Int_Tables_number      188

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

_cell_length_a                   17.4169(11)
_cell_length_b                   17.4169(11)
_cell_length_c                   31.739(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     8338.1(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1566
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          1
_exptl_crystal_size_min          0.8
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3332
_exptl_absorpt_coefficient_mu    1.179
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    CRYSTALMACKER
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_diffrn_ambient_temperature      293(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       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9

_diffrn_reflns_number            31808
_diffrn_reflns_av_R_equivalents  0.3312
_diffrn_reflns_av_sigmaI/netI    0.2075
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         4.51
_diffrn_reflns_theta_max         23.7
_diffrn_reflns_theta_full        23.7
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_reflns_number_total             5026
_reflns_number_gt                2684
_reflns_threshold_expression     >2sigma(I)

_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^)+(0.2000P)^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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.14(7)
_refine_ls_number_reflns         5026
_refine_ls_number_parameters     271
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.2243
_refine_ls_R_factor_gt           0.0893
_refine_ls_wR_factor_ref         0.3789
_refine_ls_wR_factor_gt          0.1473
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.963
_refine_ls_shift/su_mean         0.707

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
Cu1 Cu 0.3333 0.6667 0.14601(8) 0.0487(8) Uani 1 3 d S . .
Cu2 Cu 0.27639(15) 0.94278(12) 0.11913(6) 0.0693(8) Uani 1 1 d . . .
Na1 Na 0.3333 0.6667 0.0487(3) 0.062(2) Uani 1 3 d S . .
O1 O 0.2652(6) 0.7051(7) 0.1031(3) 0.053(2) Uani 1 1 d . . .
O2 O 0.3311(11) 0.9008(7) 0.1607(3) 0.071(3) Uani 1 1 d . . .
O3 O 0.2332(8) 0.8120(8) 0.0925(4) 0.069(3) Uani 1 1 d . . .
N1 N 0.3489(8) 0.7814(8) 0.1740(3) 0.053(3) Uani 1 1 d . . .
N11 N 0.3985(12) 1.0214(11) 0.0873(6) 0.086(5) Uani 1 1 d . . .
N12 N 0.1839(14) 0.9331(15) 0.1613(6) 0.096(6) Uani 1 1 d . . .
N13 N 0.2195(18) 0.9875(16) 0.0772(6) 0.102(7) Uani 1 1 d . . .
C1 C 0.2698(12) 0.7758(14) 0.1130(5) 0.060(4) Uani 1 1 d . . .
C2 C 0.3226(12) 0.8265(11) 0.1531(5) 0.058(4) Uani 1 1 d . . .
C11 C 0.3519(11) 0.7877(13) 0.2500 0.045(4) Uani 1 2 d S . .
H11 H 0.2912 0.7479 0.2500 0.054 Uiso 1 2 calc SR . .
C12 C 0.3989(9) 0.8187(9) 0.2117(4) 0.047(3) Uani 1 1 d . . .
C13 C 0.4874(10) 0.8780(11) 0.2118(5) 0.057(4) Uani 1 1 d . . .
H13 H 0.5178 0.8990 0.1865 0.069 Uiso 1 1 calc R . .
C14 C 0.5328(13) 0.9075(16) 0.2500 0.063(6) Uani 1 2 d S . .
H14 H 0.5935 0.9470 0.2500 0.075 Uiso 1 2 calc SR . .
C21 C 0.232(3) 1.013(3) 0.1882(9) 0.150(13) Uani 1 1 d . . .
H21A H 0.2591 1.0650 0.1707 0.225 Uiso 1 1 calc R . .
H21B H 0.2766 1.0092 0.2041 0.225 Uiso 1 1 calc R . .
H21C H 0.1907 1.0166 0.2071 0.225 Uiso 1 1 calc R . .
C22 C 0.108(2) 0.939(2) 0.1328(12) 0.125(9) Uani 1 1 d . . .
H22A H 0.0705 0.8851 0.1173 0.150 Uiso 1 1 calc R . .
H22B H 0.0707 0.9546 0.1497 0.150 Uiso 1 1 calc R . .
C23 C 0.1729(18) 1.0189(16) 0.1024(8) 0.093(7) Uani 1 1 d . . .
H23A H 0.1393 1.0368 0.0846 0.111 Uiso 1 1 calc R . .
H23B H 0.2144 1.0696 0.1190 0.111 Uiso 1 1 calc R . .
C24 C 0.1689(18) 0.9192(18) 0.0469(8) 0.109(7) Uani 1 1 d . . .
H24A H 0.2074 0.9039 0.0321 0.164 Uiso 1 1 calc R . .
H24B H 0.1418 0.9403 0.0272 0.164 Uiso 1 1 calc R . .
H24C H 0.1237 0.8678 0.0612 0.164 Uiso 1 1 calc R . .
C25 C 0.362(3) 1.0518(17) 0.0485(10) 0.144(14) Uani 1 1 d . . .
H25A H 0.4107 1.1062 0.0371 0.173 Uiso 1 1 calc R . .
H25B H 0.3430 1.0069 0.0267 0.173 Uiso 1 1 calc R . .
C26 C 0.289(2) 1.0666(16) 0.0589(12) 0.118(10) Uani 1 1 d . . .
H26A H 0.3084 1.1155 0.0786 0.142 Uiso 1 1 calc R . .
H26B H 0.2675 1.0813 0.0336 0.142 Uiso 1 1 calc R . .
C27 C 0.143(3) 0.857(2) 0.1851(19) 0.161(18) Uani 1 1 d . . .
H27A H 0.1139 0.8064 0.1668 0.241 Uiso 1 1 calc R . .
H27B H 0.0996 0.8588 0.2032 0.241 Uiso 1 1 calc R . .
H27C H 0.1861 0.8523 0.2019 0.241 Uiso 1 1 calc R . .
C28 C 0.441(2) 0.9787(16) 0.0714(12) 0.145(13) Uani 1 1 d . . .
H28A H 0.4592 0.9552 0.0942 0.217 Uiso 1 1 calc R . .
H28B H 0.4921 1.0201 0.0556 0.217 Uiso 1 1 calc R . .
H28C H 0.4012 0.9312 0.0533 0.217 Uiso 1 1 calc R . .
C29 C 0.457(3) 1.092(2) 0.1120(15) 0.15(2) Uani 1 1 d . . .
H29A H 0.4271 1.1220 0.1229 0.227 Uiso 1 1 calc R . .
H29B H 0.5067 1.1326 0.0954 0.227 Uiso 1 1 calc R . .
H29C H 0.4766 1.0707 0.1351 0.227 Uiso 1 1 calc R . .
O1W O 0.2115(9) 0.6057(5) 0.0000 0.065(4) Uani 1 2 d S . .
O2W O 0.1190(11) 0.6870(12) 0.0302(5) 0.106(5) Uani 1 1 d . . .
O3W O 0.383(3) 0.996(3) 0.2500 0.153(11) Uani 1 2 d S . .
Cl1 Cl 0.9318(8) 0.6299(9) 0.1124(4) 0.067(3) Uiso 0.33 1 d P . .
O11 O 0.901(4) 0.675(5) 0.1383(18) 0.133(15) Uiso 0.33 1 d PD . .
O12 O 0.933(4) 0.619(4) 0.0662(17) 0.148(15) Uiso 0.33 1 d PD . .
O13 O 1.017(3) 0.640(3) 0.1257(13) 0.085(10) Uiso 0.33 1 d PD . .
O14 O 0.844(4) 0.545(4) 0.108(2) 0.148(18) Uiso 0.33 1 d PD . .
Cl12 Cl 0.0000 1.0000 0.0000 0.068(2) Uiso 1 6 d S . .
Cl11 Cl 0.0000 1.0000 0.2500 0.087(3) Uiso 1 6 d S . .
Cl13 Cl 0.6667 1.3333 0.2500 0.154(5) Uiso 1 6 d S . .
Cl14 Cl 0.6667 1.3333 0.0000 0.196(7) Uiso 1 6 d S . .
O21 O 0.0000 1.0000 0.1986(15) 0.187(13) Uiso 1 3 d S . .
O22 O 0.6667 1.3333 0.1980(13) 0.156(9) Uiso 1 3 d S . .
O23 O 0.083(3) 1.0416(16) 0.0000 0.112(13) Uiso 0.67 2 d SP . .
O24 O 0.0000 1.0000 0.0500(17) 0.192(14) Uiso 1 3 d S . .
O25 O 0.6667 1.3333 0.0456(15) 0.199(12) Uiso 1 3 d S . .
O26 O 0.533(4) 1.265(4) 0.2500 0.175(16) Uiso 0.67 2 d SP . .
O27 O 0.545(4) 1.272(2) 0.0000 0.213(17) Uiso 0.67 2 d SP . .
O28 O -0.003(4) 0.898(4) 0.2500 0.201(16) Uiso 0.67 2 d SP . .

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
Cu1 0.0501(9) 0.0501(9) 0.0458(14) 0.000 0.000 0.0250(5)
Cu2 0.0960(18) 0.0676(13) 0.0649(11) -0.0150(9) -0.0237(10) 0.0565(11)
Na1 0.072(3) 0.072(3) 0.042(4) 0.000 0.000 0.0361(17)
O1 0.060(5) 0.066(6) 0.043(5) -0.011(4) -0.010(4) 0.039(5)
O2 0.114(8) 0.050(6) 0.060(6) -0.016(5) -0.021(7) 0.050(6)
O3 0.070(7) 0.069(7) 0.074(7) -0.017(5) -0.031(5) 0.040(6)
N1 0.062(8) 0.057(7) 0.038(6) -0.002(5) -0.006(5) 0.028(6)
N11 0.096(11) 0.054(8) 0.085(10) -0.006(8) -0.005(8) 0.019(8)
N12 0.101(13) 0.118(15) 0.086(10) -0.037(11) -0.016(9) 0.067(12)
N13 0.15(2) 0.112(18) 0.078(11) -0.012(11) -0.050(12) 0.090(17)
C1 0.069(10) 0.095(13) 0.043(7) 0.013(7) 0.003(7) 0.061(10)
C2 0.063(9) 0.064(10) 0.056(8) 0.006(7) -0.006(8) 0.038(9)
C11 0.027(9) 0.054(10) 0.038(9) 0.000 0.000 0.008(8)
C12 0.051(8) 0.046(7) 0.045(7) 0.009(5) 0.004(6) 0.025(6)
C13 0.051(8) 0.060(9) 0.058(9) 0.012(7) 0.017(7) 0.025(7)
C14 0.024(9) 0.066(14) 0.083(18) 0.000 0.000 0.011(9)
C21 0.20(3) 0.25(4) 0.081(14) -0.039(19) -0.038(16) 0.17(3)
C22 0.103(16) 0.14(2) 0.15(2) -0.034(18) 0.017(16) 0.076(16)
C23 0.124(17) 0.112(15) 0.094(14) -0.042(13) -0.053(14) 0.098(15)
C24 0.149(16) 0.113(17) 0.116(14) -0.061(13) -0.093(13) 0.102(15)
C25 0.24(4) 0.079(15) 0.103(18) 0.025(12) 0.02(2) 0.071(19)
C26 0.14(2) 0.063(11) 0.18(3) -0.018(14) -0.03(2) 0.069(14)
C27 0.14(2) 0.113(19) 0.22(5) 0.08(3) 0.05(3) 0.057(17)
C28 0.12(2) 0.073(12) 0.17(2) -0.035(14) 0.062(19) -0.003(14)
C29 0.18(4) 0.072(16) 0.16(3) -0.056(18) -0.02(3) 0.031(19)
O1W 0.047(7) 0.080(8) 0.057(7) 0.002(6) 0.000 0.024(3)
O2W 0.111(10) 0.108(11) 0.100(9) -0.036(8) -0.040(8) 0.056(9)
O3W 0.15(3) 0.15(3) 0.15(2) 0.000 0.000 0.07(2)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.077(12) . ?
Cu1 N1 2.077(12) 9_665 ?
Cu1 N1 2.077(12) 12_565 ?
Cu1 O1 2.123(9) . ?
Cu1 O1 2.123(9) 9_665 ?
Cu1 O1 2.123(9) 12_565 ?
Cu1 Na1 3.089(10) . ?
Cu2 O2 1.969(12) . ?
Cu2 N12 2.035(19) . ?
Cu2 N13 2.032(15) . ?
Cu2 N11 2.122(19) . ?
Cu2 O3 2.181(11) . ?
Na1 O1 2.374(11) . ?
Na1 O1 2.374(12) 12_565 ?
Na1 O1 2.374(11) 9_665 ?
Na1 O1W 2.401(12) . ?
Na1 O1W 2.401(12) 3_665 ?
Na1 O1W 2.401(12) 6 ?
Na1 Na1 3.090(19) 3_665 ?
O1 C1 1.23(2) . ?
O2 C2 1.250(19) . ?
O3 C1 1.277(18) . ?
N1 C2 1.276(19) . ?
N1 C12 1.429(18) . ?
N11 C29 1.38(4) . ?
N11 C28 1.38(4) . ?
N11 C25 1.59(4) . ?
N12 C27 1.38(4) . ?
N12 C21 1.48(5) . ?
N12 C22 1.66(5) . ?
N13 C26 1.42(5) . ?
N13 C23 1.43(4) . ?
N13 C24 1.44(3) . ?
C1 C2 1.56(3) . ?
C11 C12 1.415(16) 2 ?
C11 C12 1.415(16) . ?
C12 C13 1.36(2) . ?
C13 C14 1.40(2) . ?
C14 C13 1.40(2) 2 ?
C22 C23 1.60(5) . ?
C25 C26 1.47(6) . ?
O1W Na1 2.401(12) 3_665 ?
Cl1 O11 1.43(6) . ?
Cl1 O14 1.50(6) . ?
Cl1 O13 1.46(4) . ?
Cl1 O12 1.48(6) . ?
Cl12 O23 1.26(5) 3_665 ?
Cl12 O23 1.26(5) . ?
Cl12 O23 1.26(5) 6_455 ?
Cl12 O24 1.59(5) 3_665 ?
Cl12 O24 1.59(5) . ?
Cl11 O21 1.63(5) . ?
Cl11 O21 1.63(5) 2 ?
Cl11 O28 1.75(7) 9_675 ?
Cl11 O28 1.75(7) . ?
Cl11 O28 1.75(7) 11_465 ?
Cl13 O22 1.65(4) . ?
Cl13 O22 1.65(4) 2 ?
Cl13 O26 2.02(7) 9_775 ?
Cl13 O26 2.02(7) . ?
Cl13 O26 2.02(7) 11_575 ?
Cl14 O25 1.45(5) . ?
Cl14 O25 1.45(5) 3_775 ?
Cl14 O27 1.84(7) 6 ?
Cl14 O27 1.84(7) . ?
Cl14 O27 1.84(7) 3_775 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N1 103.0(4) . 9_665 ?
N1 Cu1 N1 103.0(4) . 12_565 ?
N1 Cu1 N1 103.0(4) 9_665 12_565 ?
N1 Cu1 O1 78.2(4) . . ?
N1 Cu1 O1 94.6(4) 9_665 . ?
N1 Cu1 O1 161.5(4) 12_565 . ?
N1 Cu1 O1 161.5(4) . 9_665 ?
N1 Cu1 O1 78.2(4) 9_665 9_665 ?
N1 Cu1 O1 94.6(4) 12_565 9_665 ?
O1 Cu1 O1 83.3(4) . 9_665 ?
N1 Cu1 O1 94.6(4) . 12_565 ?
N1 Cu1 O1 161.5(4) 9_665 12_565 ?
N1 Cu1 O1 78.2(4) 12_565 12_565 ?
O1 Cu1 O1 83.3(4) . 12_565 ?
O1 Cu1 O1 83.3(4) 9_665 12_565 ?
N1 Cu1 Na1 115.3(3) . . ?
N1 Cu1 Na1 115.3(3) 9_665 . ?
N1 Cu1 Na1 115.3(3) 12_565 . ?
O1 Cu1 Na1 50.1(3) . . ?
O1 Cu1 Na1 50.1(3) 9_665 . ?
O1 Cu1 Na1 50.1(3) 12_565 . ?
O2 Cu2 N12 92.2(7) . . ?
O2 Cu2 N13 178.8(7) . . ?
N12 Cu2 N13 86.8(10) . . ?
O2 Cu2 N11 92.5(7) . . ?
N12 Cu2 N11 149.6(8) . . ?
N13 Cu2 N11 88.0(10) . . ?
O2 Cu2 O3 81.4(4) . . ?
N12 Cu2 O3 108.9(7) . . ?
N13 Cu2 O3 99.6(7) . . ?
N11 Cu2 O3 101.6(6) . . ?
O1 Na1 O1 72.9(4) . 12_565 ?
O1 Na1 O1 72.9(4) . 9_665 ?
O1 Na1 O1 72.9(4) 12_565 9_665 ?
O1 Na1 O1W 97.9(3) . . ?
O1 Na1 O1W 170.7(4) 12_565 . ?
O1 Na1 O1W 106.3(3) 9_665 . ?
O1 Na1 O1W 106.4(3) . 3_665 ?
O1 Na1 O1W 97.8(3) 12_565 3_665 ?
O1 Na1 O1W 170.6(4) 9_665 3_665 ?
O1W Na1 O1W 83.2(4) . 3_665 ?
O1 Na1 O1W 170.6(4) . 6 ?
O1 Na1 O1W 106.4(3) 12_565 6 ?
O1 Na1 O1W 97.8(3) 9_665 6 ?
O1W Na1 O1W 82.9(4) . 6 ?
O1W Na1 O1W 83.0(4) 3_665 6 ?
O1 Na1 Na1 136.7(3) . 3_665 ?
O1 Na1 Na1 136.7(3) 12_565 3_665 ?
O1 Na1 Na1 136.7(3) 9_665 3_665 ?
O1W Na1 Na1 49.9(3) . 3_665 ?
O1W Na1 Na1 49.9(3) 3_665 3_665 ?
O1W Na1 Na1 49.9(3) 6 3_665 ?
O1 Na1 Cu1 43.3(3) . . ?
O1 Na1 Cu1 43.3(3) 12_565 . ?
O1 Na1 Cu1 43.3(3) 9_665 . ?
O1W Na1 Cu1 130.1(3) . . ?
O1W Na1 Cu1 130.1(3) 3_665 . ?
O1W Na1 Cu1 130.1(3) 6 . ?
Na1 Na1 Cu1 180.0 3_665 . ?
C1 O1 Cu1 112.6(8) . . ?
C1 O1 Na1 132.4(9) . . ?
Cu1 O1 Na1 86.6(4) . . ?
C2 O2 Cu2 115.2(10) . . ?
C1 O3 Cu2 108.7(11) . . ?
C2 N1 C12 118.7(13) . . ?
C2 N1 Cu1 117.1(10) . . ?
C12 N1 Cu1 123.4(9) . . ?
C29 N11 C28 110(3) . . ?
C29 N11 C25 112(3) . . ?
C28 N11 C25 108(3) . . ?
C29 N11 Cu2 111(2) . . ?
C28 N11 Cu2 117.4(14) . . ?
C25 N11 Cu2 98.5(18) . . ?
C27 N12 C21 111(3) . . ?
C27 N12 C22 108(2) . . ?
C21 N12 C22 110(2) . . ?
C27 N12 Cu2 117(2) . . ?
C21 N12 Cu2 104.5(19) . . ?
C22 N12 Cu2 105.3(15) . . ?
C26 N13 C23 103(2) . . ?
C26 N13 C24 114(2) . . ?
C23 N13 C24 117(2) . . ?
C26 N13 Cu2 107.4(18) . . ?
C23 N13 Cu2 105.0(14) . . ?
C24 N13 Cu2 109.6(14) . . ?
O1 C1 O3 124.3(16) . . ?
O1 C1 C2 119.9(12) . . ?
O3 C1 C2 115.7(15) . . ?
O2 C2 N1 130.1(15) . . ?
O2 C2 C1 118.4(13) . . ?
N1 C2 C1 111.5(14) . . ?
C12 C11 C12 118.7(16) 2 . ?
C13 C12 N1 123.4(12) . . ?
C13 C12 C11 120.4(13) . . ?
N1 C12 C11 116.1(12) . . ?
C12 C13 C14 120.0(13) . . ?
C13 C14 C13 120.4(18) . 2 ?
C23 C22 N12 98(2) . . ?
N13 C23 C22 107.5(19) . . ?
C26 C25 N11 114(3) . . ?
N13 C26 C25 108.3(17) . . ?
Na1 O1W Na1 80.1(6) . 3_665 ?
O11 Cl1 O14 97(4) . . ?
O11 Cl1 O13 114(3) . . ?
O14 Cl1 O13 128(3) . . ?
O11 Cl1 O12 132(3) . . ?
O14 Cl1 O12 82(4) . . ?
O13 Cl1 O12 103(3) . . ?
O23 Cl12 O23 125.2(2) 3_665 . ?
O23 Cl12 O23 120.000(4) 3_665 6_455 ?
O23 Cl12 O23 114.8(2) . 6_455 ?
O23 Cl12 O24 90.000(3) 3_665 3_665 ?
O23 Cl12 O24 90.000(4) . 3_665 ?
O23 Cl12 O24 90.000(2) 6_455 3_665 ?
O23 Cl12 O24 90.000(3) 3_665 . ?
O23 Cl12 O24 90.000(4) . . ?
O23 Cl12 O24 90.000(2) 6_455 . ?
O24 Cl12 O24 180.000(11) 3_665 . ?
O21 Cl11 O21 180.000(17) . 2 ?
O21 Cl11 O28 90.00(3) . 9_675 ?
O21 Cl11 O28 90.00(3) 2 9_675 ?
O21 Cl11 O28 90.000(4) . . ?
O21 Cl11 O28 90.000(7) 2 . ?
O28 Cl11 O28 120.000(13) 9_675 . ?
O21 Cl11 O28 90.00(2) . 11_465 ?
O21 Cl11 O28 90.000(13) 2 11_465 ?
O28 Cl11 O28 120.000(3) 9_675 11_465 ?
O28 Cl11 O28 120.00(3) . 11_465 ?
O22 Cl13 O22 180.000(17) . 2 ?
O22 Cl13 O26 90.000(12) . 9_775 ?
O22 Cl13 O26 90.000(12) 2 9_775 ?
O22 Cl13 O26 90.00(3) . . ?
O22 Cl13 O26 90.00(3) 2 . ?
O26 Cl13 O26 120.000(12) 9_775 . ?
O22 Cl13 O26 90.000(12) . 11_575 ?
O22 Cl13 O26 90.00(2) 2 11_575 ?
O26 Cl13 O26 120.000(19) 9_775 11_575 ?
O26 Cl13 O26 120.000(10) . 11_575 ?
O25 Cl14 O25 180.000(5) . 3_775 ?
O25 Cl14 O27 90.000(3) . 6 ?
O25 Cl14 O27 90.000(3) 3_775 6 ?
O25 Cl14 O27 90.00(2) . . ?
O25 Cl14 O27 90.00(2) 3_775 . ?
O27 Cl14 O27 114.93(19) 6 . ?
O25 Cl14 O27 90.000(12) . 3_775 ?
O25 Cl14 O27 90.000(12) 3_775 3_775 ?
O27 Cl14 O27 120.000(16) 6 3_775 ?
O27 Cl14 O27 125.1(2) . 3_775 ?

#_diffrn_measured_fraction_theta_max    0.899
#_diffrn_reflns_theta_full              26.01
#_diffrn_measured_fraction_theta_full   0.899
_refine_diff_density_max         0.713
_refine_diff_density_min         -1.187
_refine_diff_density_rms         0.073