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

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Samiran Mitra'
_publ_contact_author_email       'SMITRA 2002@YAHOO.COM'

_publ_section_title              
;
NaI/CuI-II Heterometallic Cages Interconnected by an
Unusual Linear 2-Coordinate OCN-Cu(I)-NCO Links: Synthesis, Structural,
Magnetostructural Correlation and Computational Studies
;
loop_
_publ_author_name
'Samiran Mitra'
'Ramanan Rajeev'
'Aurkie Ray'
'Eva Rentschler'
'Georgina Rosair'
'Raghavan Sunoj'

# Attachment 'Complex-1.cif.CIF'

data_x81419o
_database_code_depnum_ccdc_archive 'CCDC 636958'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H20 Cu1.50 N3 Na0.50 O3'
_chemical_formula_weight         457.20

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'
Cu Cu 0.3201 1.2651 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbcn

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

_cell_length_a                   16.5327(15)
_cell_length_b                   10.1651(8)
_cell_length_c                   22.890(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3846.8(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3210
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      21.66

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1872
_exptl_absorpt_coefficient_mu    1.711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.737
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            43867
_diffrn_reflns_av_R_equivalents  0.1296
_diffrn_reflns_av_sigmaI/netI    0.0772
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.35
_diffrn_reflns_theta_max         25.60
_reflns_number_total             3617
_reflns_number_gt                2143
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-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^)+(0.0628P)^2^+11.1077P] 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         3617
_refine_ls_number_parameters     257
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1175
_refine_ls_R_factor_gt           0.0476
_refine_ls_wR_factor_ref         0.1454
_refine_ls_wR_factor_gt          0.1080
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.08180(4) 0.39339(6) 0.20642(3) 0.0178(2) Uani 1 1 d . . .
Na1 Na 0.0000 0.1210(3) 0.2500 0.0316(8) Uani 1 2 d S . .
C1 C 0.1388(3) 0.1500(5) 0.1563(2) 0.0186(12) Uani 1 1 d . . .
O1 O 0.1031(2) 0.2084(4) 0.20095(15) 0.0216(9) Uani 1 1 d . . .
C2 C 0.1770(3) 0.0282(5) 0.1674(2) 0.0222(13) Uani 1 1 d . . .
H2 H 0.1753 -0.0074 0.2058 0.027 Uiso 1 1 calc R . .
O2 O 0.0600(2) 0.3681(3) 0.28839(15) 0.0182(8) Uani 1 1 d . . .
C3 C 0.2165(3) -0.0400(6) 0.1246(3) 0.0256(14) Uani 1 1 d . . .
H3 H 0.2418 -0.1216 0.1333 0.031 Uiso 1 1 calc R . .
C4 C 0.2196(4) 0.0105(6) 0.0682(3) 0.0315(15) Uani 1 1 d . . .
H4 H 0.2472 -0.0358 0.0382 0.038 Uiso 1 1 calc R . .
C5 C 0.1817(3) 0.1296(6) 0.0562(3) 0.0281(14) Uani 1 1 d . . .
H5 H 0.1844 0.1639 0.0177 0.034 Uiso 1 1 calc R . .
C6 C 0.1396(3) 0.2014(5) 0.0992(2) 0.0200(12) Uani 1 1 d . . .
C7 C 0.0986(3) 0.3241(5) 0.0825(2) 0.0211(13) Uani 1 1 d . . .
C8 C 0.0446(3) 0.5379(5) 0.0987(2) 0.0227(13) Uani 1 1 d . . .
H8A H -0.0079 0.5173 0.0798 0.027 Uiso 1 1 calc R . .
H8B H 0.0807 0.5749 0.0684 0.027 Uiso 1 1 calc R . .
N8 N 0.0805(3) 0.4141(4) 0.12090(19) 0.0201(10) Uani 1 1 d . . .
C9 C 0.0308(3) 0.6410(5) 0.1454(2) 0.0213(13) Uani 1 1 d . . .
H9A H -0.0121 0.6095 0.1721 0.026 Uiso 1 1 calc R . .
H9B H 0.0108 0.7223 0.1264 0.026 Uiso 1 1 calc R . .
C10 C 0.1052(3) 0.6747(5) 0.1812(3) 0.0242(13) Uani 1 1 d . . .
H10A H 0.1527 0.6823 0.1551 0.029 Uiso 1 1 calc R . .
H10B H 0.0972 0.7604 0.2008 0.029 Uiso 1 1 calc R . .
N10 N 0.1201(3) 0.5716(4) 0.22535(19) 0.0194(10) Uani 1 1 d . . .
C11 C 0.1629(3) 0.5987(5) 0.2708(2) 0.0205(12) Uani 1 1 d . . .
C12 C 0.1719(3) 0.5016(5) 0.3187(2) 0.0171(12) Uani 1 1 d . . .
C13 C 0.2349(3) 0.5178(5) 0.3599(2) 0.0239(13) Uani 1 1 d . . .
H13 H 0.2738 0.5852 0.3539 0.029 Uiso 1 1 calc R . .
C14 C 0.2415(4) 0.4386(6) 0.4086(2) 0.0278(14) Uani 1 1 d . . .
H14 H 0.2849 0.4503 0.4353 0.033 Uiso 1 1 calc R . .
C15 C 0.1837(3) 0.3411(6) 0.4182(2) 0.0246(13) Uani 1 1 d . . .
H15 H 0.1864 0.2890 0.4526 0.029 Uiso 1 1 calc R . .
C16 C 0.1227(3) 0.3196(5) 0.3786(2) 0.0206(13) Uani 1 1 d . . .
H16 H 0.0839 0.2526 0.3857 0.025 Uiso 1 1 calc R . .
C17 C 0.1173(3) 0.3963(5) 0.3272(2) 0.0190(12) Uani 1 1 d . . .
C18 C 0.2015(4) 0.7331(5) 0.2784(3) 0.0298(15) Uani 1 1 d . . .
H18A H 0.2408 0.7480 0.2470 0.045 Uiso 1 1 calc R . .
H18B H 0.2291 0.7369 0.3162 0.045 Uiso 1 1 calc R . .
H18C H 0.1595 0.8011 0.2768 0.045 Uiso 1 1 calc R . .
C19 C 0.0770(4) 0.3417(6) 0.0190(2) 0.0297(14) Uani 1 1 d . . .
H19A H 0.0220 0.3766 0.0159 0.044 Uiso 1 1 calc R . .
H19B H 0.0801 0.2565 -0.0010 0.044 Uiso 1 1 calc R . .
H19C H 0.1150 0.4033 0.0009 0.044 Uiso 1 1 calc R . .
Cu2 Cu 0.0000 0.0000 0.0000 0.0405(3) Uani 1 2 d S . .
N1 N -0.0339(4) -0.0203(6) 0.0748(3) 0.0427(15) Uani 1 1 d . . .
C20 C -0.0394(4) -0.0215(6) 0.1253(4) 0.0377(17) Uani 1 1 d . . .
O3 O -0.0465(3) -0.0238(5) 0.1790(2) 0.0442(12) 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
Cu1 0.0193(3) 0.0153(3) 0.0187(3) 0.0021(3) -0.0004(3) 0.0000(3)
Na1 0.0321(19) 0.0270(18) 0.0357(19) 0.000 0.0083(15) 0.000
C1 0.014(3) 0.017(3) 0.025(3) -0.002(3) 0.001(2) -0.002(2)
O1 0.026(2) 0.020(2) 0.019(2) 0.0009(17) 0.0042(17) 0.0011(16)
C2 0.022(3) 0.019(3) 0.026(3) 0.005(3) 0.001(3) -0.003(2)
O2 0.0168(19) 0.021(2) 0.017(2) 0.0003(17) -0.0007(15) -0.0014(15)
C3 0.022(3) 0.019(3) 0.036(4) -0.001(3) 0.005(3) 0.003(2)
C4 0.036(4) 0.029(4) 0.030(3) -0.009(3) 0.008(3) 0.001(3)
C5 0.027(3) 0.033(4) 0.025(3) -0.004(3) 0.003(3) 0.000(3)
C6 0.022(3) 0.021(3) 0.017(3) -0.001(3) -0.001(2) -0.002(2)
C7 0.019(3) 0.022(3) 0.022(3) 0.003(3) -0.001(2) -0.004(2)
C8 0.023(3) 0.023(3) 0.022(3) 0.004(3) 0.000(2) 0.001(2)
N8 0.020(2) 0.018(2) 0.023(2) 0.003(2) -0.001(2) 0.001(2)
C9 0.025(3) 0.014(3) 0.026(3) 0.004(2) -0.003(2) 0.000(2)
C10 0.030(3) 0.017(3) 0.025(3) 0.005(3) -0.004(3) -0.001(2)
N10 0.019(2) 0.018(2) 0.022(2) 0.001(2) -0.002(2) 0.0010(19)
C11 0.017(3) 0.019(3) 0.026(3) -0.004(3) 0.002(2) 0.000(2)
C12 0.016(3) 0.017(3) 0.018(3) -0.003(2) 0.003(2) 0.003(2)
C13 0.022(3) 0.021(3) 0.029(3) -0.003(3) -0.004(3) 0.001(2)
C14 0.030(3) 0.030(3) 0.024(3) -0.003(3) -0.012(3) 0.007(3)
C15 0.022(3) 0.029(3) 0.023(3) 0.001(3) -0.001(3) 0.005(3)
C16 0.024(3) 0.017(3) 0.020(3) 0.003(3) 0.000(2) 0.005(2)
C17 0.018(3) 0.018(3) 0.022(3) -0.002(3) -0.001(2) 0.005(2)
C18 0.036(4) 0.021(3) 0.032(4) 0.003(3) -0.003(3) -0.010(3)
C19 0.039(4) 0.025(3) 0.025(3) 0.004(3) -0.009(3) 0.001(3)
Cu2 0.0420(7) 0.0333(7) 0.0460(7) -0.0020(6) 0.0020(6) -0.0062(6)
N1 0.053(4) 0.040(4) 0.034(4) -0.006(3) 0.004(3) -0.006(3)
C20 0.029(4) 0.021(4) 0.063(6) -0.008(4) 0.003(4) -0.004(3)
O3 0.048(3) 0.043(3) 0.042(3) -0.008(2) 0.003(2) -0.012(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 O1 1.917(4) . ?
Cu1 O2 1.928(3) . ?
Cu1 N10 1.968(4) . ?
Cu1 N8 1.969(4) . ?
Cu1 O2 2.362(3) 3 ?
Cu1 Na1 3.239(3) . ?
Na1 O1 2.226(4) 3 ?
Na1 O1 2.226(4) . ?
Na1 O3 2.324(5) . ?
Na1 O3 2.324(5) 3 ?
Na1 O2 2.840(4) . ?
Na1 O2 2.840(4) 3 ?
Na1 Cu1 3.239(3) 3 ?
C1 O1 1.320(6) . ?
C1 C6 1.407(7) . ?
C1 C2 1.414(7) . ?
C2 C3 1.366(8) . ?
C2 H2 0.9500 . ?
O2 C17 1.329(6) . ?
O2 Cu1 2.362(3) 3 ?
C3 C4 1.390(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.410(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.469(8) . ?
C7 N8 1.304(7) . ?
C7 C19 1.507(8) . ?
C8 N8 1.481(7) . ?
C8 C9 1.515(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.517(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N10 1.477(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
N10 C11 1.287(7) . ?
C11 C12 1.484(8) . ?
C11 C18 1.517(7) . ?
C12 C17 1.413(7) . ?
C12 C13 1.415(7) . ?
C13 C14 1.378(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.395(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.373(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.415(7) . ?
C16 H16 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
Cu2 N1 1.814(6) . ?
Cu2 N1 1.814(6) 5 ?
N1 C20 1.159(9) . ?
C20 O3 1.234(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O2 88.12(15) . . ?
O1 Cu1 N10 149.13(17) . . ?
O2 Cu1 N10 88.19(17) . . ?
O1 Cu1 N8 92.40(17) . . ?
O2 Cu1 N8 168.49(17) . . ?
N10 Cu1 N8 97.13(18) . . ?
O1 Cu1 O2 94.53(14) . 3 ?
O2 Cu1 O2 75.59(15) . 3 ?
N10 Cu1 O2 114.12(16) . 3 ?
N8 Cu1 O2 92.91(15) . 3 ?
O1 Cu1 Na1 42.13(11) . . ?
O2 Cu1 Na1 60.55(10) . . ?
N10 Cu1 Na1 148.62(13) . . ?
N8 Cu1 Na1 113.14(13) . . ?
O2 Cu1 Na1 58.46(9) 3 . ?
O1 Na1 O1 132.9(2) 3 . ?
O1 Na1 O3 110.65(15) 3 . ?
O1 Na1 O3 98.81(15) . . ?
O1 Na1 O3 98.81(15) 3 3 ?
O1 Na1 O3 110.65(15) . 3 ?
O3 Na1 O3 101.4(3) . 3 ?
O1 Na1 O2 76.02(14) 3 . ?
O1 Na1 O2 62.32(13) . . ?
O3 Na1 O2 153.15(16) . . ?
O3 Na1 O2 103.20(14) 3 . ?
O1 Na1 O2 62.32(13) 3 3 ?
O1 Na1 O2 76.02(14) . 3 ?
O3 Na1 O2 103.20(14) . 3 ?
O3 Na1 O2 153.15(16) 3 3 ?
O2 Na1 O2 55.64(15) . 3 ?
O1 Na1 Cu1 35.28(10) 3 3 ?
O1 Na1 Cu1 97.69(14) . 3 ?
O3 Na1 Cu1 128.25(13) . 3 ?
O3 Na1 Cu1 117.65(12) 3 3 ?
O2 Na1 Cu1 45.13(8) . 3 ?
O2 Na1 Cu1 36.23(8) 3 3 ?
O1 Na1 Cu1 97.69(14) 3 . ?
O1 Na1 Cu1 35.28(10) . . ?
O3 Na1 Cu1 117.65(12) . . ?
O3 Na1 Cu1 128.25(13) 3 . ?
O2 Na1 Cu1 36.23(8) . . ?
O2 Na1 Cu1 45.13(8) 3 . ?
Cu1 Na1 Cu1 62.51(6) 3 . ?
O1 C1 C6 123.7(5) . . ?
O1 C1 C2 117.1(5) . . ?
C6 C1 C2 119.2(5) . . ?
C1 O1 Cu1 125.0(3) . . ?
C1 O1 Na1 123.5(3) . . ?
Cu1 O1 Na1 102.58(17) . . ?
C3 C2 C1 122.0(5) . . ?
C3 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
C17 O2 Cu1 119.2(3) . . ?
C17 O2 Cu1 130.6(3) . 3 ?
Cu1 O2 Cu1 102.71(14) . 3 ?
C17 O2 Na1 130.3(3) . . ?
Cu1 O2 Na1 83.22(12) . . ?
Cu1 O2 Na1 76.40(10) 3 . ?
C2 C3 C4 119.8(5) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 119.2(5) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 122.4(5) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C1 C6 C5 117.4(5) . . ?
C1 C6 C7 123.5(5) . . ?
C5 C6 C7 119.0(5) . . ?
N8 C7 C6 121.7(5) . . ?
N8 C7 C19 120.8(5) . . ?
C6 C7 C19 117.5(5) . . ?
N8 C8 C9 113.9(4) . . ?
N8 C8 H8A 108.8 . . ?
C9 C8 H8A 108.8 . . ?
N8 C8 H8B 108.8 . . ?
C9 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C7 N8 C8 117.2(4) . . ?
C7 N8 Cu1 126.3(4) . . ?
C8 N8 Cu1 115.9(3) . . ?
C8 C9 C10 114.5(5) . . ?
C8 C9 H9A 108.6 . . ?
C10 C9 H9A 108.6 . . ?
C8 C9 H9B 108.6 . . ?
C10 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
N10 C10 C9 110.2(4) . . ?
N10 C10 H10A 109.6 . . ?
C9 C10 H10A 109.6 . . ?
N10 C10 H10B 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C11 N10 C10 119.6(5) . . ?
C11 N10 Cu1 123.5(4) . . ?
C10 N10 Cu1 116.6(3) . . ?
N10 C11 C12 120.7(5) . . ?
N10 C11 C18 121.1(5) . . ?
C12 C11 C18 118.1(5) . . ?
C17 C12 C13 117.8(5) . . ?
C17 C12 C11 122.7(5) . . ?
C13 C12 C11 119.3(5) . . ?
C14 C13 C12 121.9(5) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C13 C14 C15 119.2(5) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C16 C15 C14 120.8(5) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 120.5(5) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
O2 C17 C12 121.8(5) . . ?
O2 C17 C16 118.8(5) . . ?
C12 C17 C16 119.4(5) . . ?
C11 C18 H18A 109.5 . . ?
C11 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C11 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C7 C19 H19A 109.5 . . ?
C7 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C7 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N1 Cu2 N1 180.0(5) . 5 ?
C20 N1 Cu2 165.2(6) . . ?
N1 C20 O3 178.9(8) . . ?
C20 O3 Na1 130.8(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Cu1 Na1 O1 177.98(7) . . . 3 ?
O2 Cu1 Na1 O1 53.37(15) . . . 3 ?
N10 Cu1 Na1 O1 47.8(3) . . . 3 ?
N8 Cu1 Na1 O1 -115.88(17) . . . 3 ?
O2 Cu1 Na1 O1 -37.27(13) 3 . . 3 ?
O2 Cu1 Na1 O1 -124.6(2) . . . . ?
N10 Cu1 Na1 O1 -130.1(3) . . . . ?
N8 Cu1 Na1 O1 66.1(2) . . . . ?
O2 Cu1 Na1 O1 144.75(19) 3 . . . ?
O1 Cu1 Na1 O3 -63.8(2) . . . . ?
O2 Cu1 Na1 O3 171.56(19) . . . . ?
N10 Cu1 Na1 O3 166.0(3) . . . . ?
N8 Cu1 Na1 O3 2.3(2) . . . . ?
O2 Cu1 Na1 O3 80.93(17) 3 . . . ?
O1 Cu1 Na1 O3 70.3(2) . . . 3 ?
O2 Cu1 Na1 O3 -54.3(2) . . . 3 ?
N10 Cu1 Na1 O3 -59.8(3) . . . 3 ?
N8 Cu1 Na1 O3 136.5(2) . . . 3 ?
O2 Cu1 Na1 O3 -144.9(2) 3 . . 3 ?
O1 Cu1 Na1 O2 124.6(2) . . . . ?
N10 Cu1 Na1 O2 -5.5(3) . . . . ?
N8 Cu1 Na1 O2 -169.25(18) . . . . ?
O2 Cu1 Na1 O2 -90.64(17) 3 . . . ?
O1 Cu1 Na1 O2 -144.75(19) . . . 3 ?
O2 Cu1 Na1 O2 90.64(17) . . . 3 ?
N10 Cu1 Na1 O2 85.1(3) . . . 3 ?
N8 Cu1 Na1 O2 -78.61(17) . . . 3 ?
O1 Cu1 Na1 Cu1 175.17(16) . . . 3 ?
O2 Cu1 Na1 Cu1 50.55(12) . . . 3 ?
N10 Cu1 Na1 Cu1 45.0(3) . . . 3 ?
N8 Cu1 Na1 Cu1 -118.70(14) . . . 3 ?
O2 Cu1 Na1 Cu1 -40.09(10) 3 . . 3 ?
C6 C1 O1 Cu1 -24.4(7) . . . . ?
C2 C1 O1 Cu1 156.5(4) . . . . ?
C6 C1 O1 Na1 117.2(5) . . . . ?
C2 C1 O1 Na1 -61.9(6) . . . . ?
O2 Cu1 O1 C1 -166.2(4) . . . . ?
N10 Cu1 O1 C1 -82.9(5) . . . . ?
N8 Cu1 O1 C1 25.3(4) . . . . ?
O2 Cu1 O1 C1 118.4(4) 3 . . . ?
Na1 Cu1 O1 C1 148.0(5) . . . . ?
O2 Cu1 O1 Na1 45.81(15) . . . . ?
N10 Cu1 O1 Na1 129.1(3) . . . . ?
N8 Cu1 O1 Na1 -122.69(17) . . . . ?
O2 Cu1 O1 Na1 -29.57(15) 3 . . . ?
O1 Na1 O1 C1 -151.3(4) 3 . . . ?
O3 Na1 O1 C1 -22.1(4) . . . . ?
O3 Na1 O1 C1 83.6(4) 3 . . . ?
O2 Na1 O1 C1 178.1(4) . . . . ?
O2 Na1 O1 C1 -123.6(4) 3 . . . ?
Cu1 Na1 O1 C1 -152.9(4) 3 . . . ?
Cu1 Na1 O1 C1 -148.6(5) . . . . ?
O1 Na1 O1 Cu1 -2.73(9) 3 . . . ?
O3 Na1 O1 Cu1 126.45(19) . . . . ?
O3 Na1 O1 Cu1 -127.78(19) 3 . . . ?
O2 Na1 O1 Cu1 -33.32(13) . . . . ?
O2 Na1 O1 Cu1 24.93(13) 3 . . . ?
Cu1 Na1 O1 Cu1 -4.33(15) 3 . . . ?
O1 C1 C2 C3 -179.3(5) . . . . ?
C6 C1 C2 C3 1.6(8) . . . . ?
O1 Cu1 O2 C17 99.2(4) . . . . ?
N10 Cu1 O2 C17 -50.1(4) . . . . ?
N8 Cu1 O2 C17 -167.9(8) . . . . ?
O2 Cu1 O2 C17 -165.6(3) 3 . . . ?
Na1 Cu1 O2 C17 132.8(4) . . . . ?
O1 Cu1 O2 Cu1 -107.90(15) . . . 3 ?
N10 Cu1 O2 Cu1 102.76(17) . . . 3 ?
N8 Cu1 O2 Cu1 -15.1(9) . . . 3 ?
O2 Cu1 O2 Cu1 -12.73(17) 3 . . 3 ?
Na1 Cu1 O2 Cu1 -74.37(11) . . . 3 ?
O1 Cu1 O2 Na1 -33.53(12) . . . . ?
N10 Cu1 O2 Na1 177.13(14) . . . . ?
N8 Cu1 O2 Na1 59.3(9) . . . . ?
O2 Cu1 O2 Na1 61.64(10) 3 . . . ?
O1 Na1 O2 C17 112.1(4) 3 . . . ?
O1 Na1 O2 C17 -90.4(4) . . . . ?
O3 Na1 O2 C17 -139.6(4) . . . . ?
O3 Na1 O2 C17 16.2(4) 3 . . . ?
O2 Na1 O2 C17 177.9(5) 3 . . . ?
Cu1 Na1 O2 C17 132.2(4) 3 . . . ?
Cu1 Na1 O2 C17 -122.9(4) . . . . ?
O1 Na1 O2 Cu1 -124.96(15) 3 . . . ?
O1 Na1 O2 Cu1 32.47(13) . . . . ?
O3 Na1 O2 Cu1 -16.7(4) . . . . ?
O3 Na1 O2 Cu1 139.09(15) 3 . . . ?
O2 Na1 O2 Cu1 -59.15(12) 3 . . . ?
Cu1 Na1 O2 Cu1 -104.87(13) 3 . . . ?
O1 Na1 O2 Cu1 -20.09(11) 3 . . 3 ?
O1 Na1 O2 Cu1 137.34(15) . . . 3 ?
O3 Na1 O2 Cu1 88.1(3) . . . 3 ?
O3 Na1 O2 Cu1 -116.04(13) 3 . . 3 ?
O2 Na1 O2 Cu1 45.72(10) 3 . . 3 ?
Cu1 Na1 O2 Cu1 104.87(13) . . . 3 ?
C1 C2 C3 C4 -0.1(8) . . . . ?
C2 C3 C4 C5 -0.5(9) . . . . ?
C3 C4 C5 C6 -0.4(9) . . . . ?
O1 C1 C6 C5 178.6(5) . . . . ?
C2 C1 C6 C5 -2.3(7) . . . . ?
O1 C1 C6 C7 -1.9(8) . . . . ?
C2 C1 C6 C7 177.2(5) . . . . ?
C4 C5 C6 C1 1.8(8) . . . . ?
C4 C5 C6 C7 -177.7(5) . . . . ?
C1 C6 C7 N8 21.8(8) . . . . ?
C5 C6 C7 N8 -158.7(5) . . . . ?
C1 C6 C7 C19 -157.3(5) . . . . ?
C5 C6 C7 C19 22.2(7) . . . . ?
C6 C7 N8 C8 175.8(5) . . . . ?
C19 C7 N8 C8 -5.1(7) . . . . ?
C6 C7 N8 Cu1 -13.4(7) . . . . ?
C19 C7 N8 Cu1 165.7(4) . . . . ?
C9 C8 N8 C7 -175.8(5) . . . . ?
C9 C8 N8 Cu1 12.3(6) . . . . ?
O1 Cu1 N8 C7 -6.5(5) . . . . ?
O2 Cu1 N8 C7 -98.9(9) . . . . ?
N10 Cu1 N8 C7 144.1(4) . . . . ?
O2 Cu1 N8 C7 -101.2(4) 3 . . . ?
Na1 Cu1 N8 C7 -44.4(5) . . . . ?
O1 Cu1 N8 C8 164.4(4) . . . . ?
O2 Cu1 N8 C8 72.0(10) . . . . ?
N10 Cu1 N8 C8 -45.0(4) . . . . ?
O2 Cu1 N8 C8 69.8(4) 3 . . . ?
Na1 Cu1 N8 C8 126.6(3) . . . . ?
N8 C8 C9 C10 54.1(6) . . . . ?
C8 C9 C10 N10 -78.1(6) . . . . ?
C9 C10 N10 C11 -158.5(5) . . . . ?
C9 C10 N10 Cu1 27.7(6) . . . . ?
O1 Cu1 N10 C11 -43.2(6) . . . . ?
O2 Cu1 N10 C11 40.1(4) . . . . ?
N8 Cu1 N10 C11 -150.1(4) . . . . ?
O2 Cu1 N10 C11 113.4(4) 3 . . . ?
Na1 Cu1 N10 C11 44.9(6) . . . . ?
O1 Cu1 N10 C10 130.3(4) . . . . ?
O2 Cu1 N10 C10 -146.4(4) . . . . ?
N8 Cu1 N10 C10 23.4(4) . . . . ?
O2 Cu1 N10 C10 -73.1(4) 3 . . . ?
Na1 Cu1 N10 C10 -141.6(3) . . . . ?
C10 N10 C11 C12 173.7(5) . . . . ?
Cu1 N10 C11 C12 -13.0(7) . . . . ?
C10 N10 C11 C18 -2.8(8) . . . . ?
Cu1 N10 C11 C18 170.5(4) . . . . ?
N10 C11 C12 C17 -20.2(8) . . . . ?
C18 C11 C12 C17 156.4(5) . . . . ?
N10 C11 C12 C13 163.2(5) . . . . ?
C18 C11 C12 C13 -20.2(7) . . . . ?
C17 C12 C13 C14 -3.3(8) . . . . ?
C11 C12 C13 C14 173.5(5) . . . . ?
C12 C13 C14 C15 -1.2(8) . . . . ?
C13 C14 C15 C16 2.9(8) . . . . ?
C14 C15 C16 C17 -0.2(8) . . . . ?
Cu1 O2 C17 C12 34.6(6) . . . . ?
Cu1 O2 C17 C12 -109.5(5) 3 . . . ?
Na1 O2 C17 C12 141.9(4) . . . . ?
Cu1 O2 C17 C16 -146.3(4) . . . . ?
Cu1 O2 C17 C16 69.6(6) 3 . . . ?
Na1 O2 C17 C16 -39.1(6) . . . . ?
C13 C12 C17 O2 -175.0(5) . . . . ?
C11 C12 C17 O2 8.4(8) . . . . ?
C13 C12 C17 C16 5.9(7) . . . . ?
C11 C12 C17 C16 -170.7(5) . . . . ?
C15 C16 C17 O2 176.6(5) . . . . ?
C15 C16 C17 C12 -4.4(8) . . . . ?
N1 Cu2 N1 C20 76(80) 5 . . . ?
Cu2 N1 C20 O3 -177(100) . . . . ?
N1 C20 O3 Na1 -149(45) . . . . ?
O1 Na1 O3 C20 118.4(6) 3 . . . ?
O1 Na1 O3 C20 -24.3(6) . . . . ?
O3 Na1 O3 C20 -137.6(6) 3 . . . ?
O2 Na1 O3 C20 18.4(8) . . . . ?
O2 Na1 O3 C20 53.3(6) 3 . . . ?
Cu1 Na1 O3 C20 82.8(6) 3 . . . ?
Cu1 Na1 O3 C20 7.3(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.121