# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1785GuillotICMMO

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C32 H52 Cl4 Cu6 N8 Na O34, Cl O4, 4(H2 O)'
_chemical_formula_sum            'C32 H60 Cl5 Cu6 N8 Na O42'
_chemical_melting_point          ?

_exptl_crystal_description       plate
_exptl_crystal_colour            blue

_diffrn_ambient_temperature      100(1)
_chemical_formula_weight         1810.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0031 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 0.0109 0.0061 '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 0.1490 0.1591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3200 1.2697 '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'
_symmetry_int_tables_number      2
_chemical_absolute_configuration .

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

_cell_length_a                   11.226(4)
_cell_length_b                   11.865(4)
_cell_length_c                   12.792(5)
_cell_angle_alpha                88.050(9)
_cell_angle_beta                 79.235(9)
_cell_angle_gamma                68.272(8)
_cell_volume                     1553.7(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    3425
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      21.90
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.935
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             914
_exptl_absorpt_coefficient_mu    2.350
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.7887
_exptl_absorpt_correction_T_max  0.9777
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'kappa X8 APEX II Bruker ICMMO'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19389
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_unetI/netI     0.0725
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.62
_diffrn_reflns_theta_max         26.56
_reflns_number_total             6058
_reflns_number_gt                3798
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.1080P)²+21.2543P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6058
_refine_ls_number_parameters     429
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.0854
_refine_ls_wR_factor_ref         0.2526
_refine_ls_wR_factor_gt          0.2116
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.696
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.004

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
Cl3 Cl 0.410(3) 0.539(2) 0.9777(16) 0.148(12) Uani 0.50 1 d PD . .
O21 O 0.631(3) 0.621(3) 0.665(3) 0.123 Uani 1 1 d D . .
H105 H 0.57(3) 0.61(4) 0.722(14) 0.160 Uiso 1 1 d D . .
H104 H 0.61(3) 0.60(4) 0.601(12) 0.160 Uiso 1 1 d D . .
O11 O 0.506(5) 0.424(5) 0.965(4) 0.45(6) Uani 1 1 d DU . .
O10 O 0.347(7) 0.563(7) 0.894(4) 0.39(9) Uani 0.50 1 d PDU . .
O12 O 0.322(5) 0.533(5) 1.070(3) 0.18(3) Uani 0.50 1 d PDU . .
O22 O 0.142(6) 0.545(5) 0.911(5) 0.260 Uani 1 1 d D . .
H102 H 0.071(14) 0.59(7) 0.974(15) 0.337 Uiso 1 1 d D . .
H103 H 0.23(3) 0.52(8) 0.93(4) 0.337 Uiso 1 1 d D . .
O16 O 0.379(3) 0.491(3) 1.624(3) 0.30(4) Uani 1 1 d D . .
O19 O 0.215(4) 0.786(7) 1.138(6) 0.37(5) Uani 1 1 d U . .
C14A C -0.048(7) 0.628(8) 1.237(8) 0.12(3) Uani 0.50 1 d P A 1
H14A H -0.1302 0.6954 1.2363 0.146 Uiso 0.50 1 calc PR A 1
H14B H 0.0049 0.5974 1.1677 0.146 Uiso 0.50 1 calc PR A 1
C14B C 0.012(7) 0.498(7) 1.400(8) 0.12(3) Uani 0.50 1 d P A 2
H14C H 0.0871 0.4217 1.3892 0.146 Uiso 0.50 1 calc PR A 2
H14D H -0.0491 0.5079 1.4661 0.146 Uiso 0.50 1 calc PR A 2
C13A C -0.043(12) 0.533(10) 1.332(10) 0.12(3) Uani 0.50 1 d P A 1
H13A H -0.1239 0.5454 1.3818 0.146 Uiso 0.50 1 calc PR A 1
H13B H 0.0103 0.4481 1.3136 0.146 Uiso 0.50 1 calc PR A 1
C13B C -0.041(10) 0.563(11) 1.297(10) 0.12(3) Uani 0.50 1 d P A 2
H13C H 0.0004 0.5211 1.2287 0.146 Uiso 0.50 1 calc PR A 2
H13D H -0.1346 0.6064 1.3049 0.146 Uiso 0.50 1 calc PR A 2
Cu1 Cu 0.2071(2) 0.7316(2) 1.3483(2) 0.0370(7) Uani 1 1 d . . .
Cu3 Cu 0.2682(2) 1.0963(2) 1.4678(2) 0.0401(7) Uani 1 1 d . . .
Cu2 Cu -0.0693(3) 1.1440(3) 1.2600(2) 0.0493(8) Uani 1 1 d . . .
Na Na 0.0000 1.0000 1.5000 0.024(2) Uani 1 2 d S . .
Cl2 Cl 0.1221(8) 0.8623(8) 1.1069(5) 0.072(2) Uani 1 1 d U . .
N1 N 0.3919(15) 0.6747(15) 1.2747(14) 0.038(4) Uani 1 1 d . . .
H1A H 0.4401 0.6088 1.3059 0.046 Uiso 1 1 calc R . .
H1B H 0.3985 0.6547 1.2060 0.046 Uiso 1 1 calc R . .
O1 O 0.2357(12) 0.8707(12) 1.3955(10) 0.035(3) Uani 1 1 d . . .
O2 O 0.3846(14) 0.9533(15) 1.3830(14) 0.053(4) Uani 1 1 d . . .
C4 C 0.3480(18) 0.873(2) 1.3590(16) 0.037(5) Uani 1 1 d . . .
C1 C 0.4380(19) 0.774(2) 1.2819(18) 0.042(5) Uani 1 1 d . . .
C2 C 0.581(2) 0.751(2) 1.2613(18) 0.049(5) Uiso 1 1 d . . .
H2A H 0.6411 0.6679 1.2435 0.058 Uiso 1 1 calc R . .
H2B H 0.6104 0.7980 1.3031 0.058 Uiso 1 1 calc R . .
C3 C 0.498(3) 0.816(3) 1.180(2) 0.062(7) Uiso 1 1 d . . .
H3A H 0.4788 0.9027 1.1735 0.074 Uiso 1 1 calc R . .
H3B H 0.5095 0.7724 1.1138 0.074 Uiso 1 1 calc R . .
O4 O 0.0666(13) 1.1284(14) 1.3389(12) 0.043(3) Uani 1 1 d . . .
O3 O 0.2392(15) 1.1749(16) 1.3348(15) 0.062(5) Uani 1 1 d . . .
N2 N 0.027(2) 1.216(3) 1.1488(17) 0.070(7) Uani 1 1 d . . .
H2C H 0.0479 1.1733 1.0866 0.083 Uiso 1 1 calc R . .
H2D H -0.0231 1.2930 1.1393 0.083 Uiso 1 1 calc R . .
C5 C 0.143(2) 1.211(2) 1.183(2) 0.048(6) Uani 1 1 d . . .
C8 C 0.151(2) 1.169(2) 1.293(2) 0.047(5) Uani 1 1 d . . .
C6 C 0.206(2) 1.302(2) 1.139(2) 0.052(6) Uani 1 1 d . . .
H6A H 0.1644 1.3597 1.0896 0.063 Uiso 1 1 calc R . .
H6B H 0.2462 1.3320 1.1868 0.063 Uiso 1 1 calc R . .
C7 C 0.269(3) 1.173(3) 1.103(3) 0.073(8) Uani 1 1 d . . .
H7A H 0.3484 1.1247 1.1283 0.087 Uiso 1 1 calc R . .
H7B H 0.2667 1.1524 1.0312 0.087 Uiso 1 1 calc R . .
Cl1 Cl 0.3109(6) 0.5954(9) 1.5926(6) 0.084(3) Uani 1 1 d D . .
O8 O 0.0278(13) 0.7960(14) 1.4231(12) 0.046(4) Uani 1 1 d . . .
O6 O -0.1473(14) 1.0598(16) 1.3687(11) 0.046(4) Uani 1 1 d . . .
N3 N -0.211(3) 1.154(4) 1.1875(17) 0.116(14) Uani 1 1 d . . .
H10E H -0.2685 1.2312 1.1904 0.140 Uiso 1 1 calc R . .
H10F H -0.1793 1.1299 1.1186 0.140 Uiso 1 1 calc R . .
C11 C -0.275(3) 1.077(4) 1.2394(19) 0.093(13) Uani 1 1 d . . .
C12 C -0.242(3) 1.040(3) 1.3448(17) 0.068(9) Uani 1 1 d . . .
C10 C -0.406(4) 1.088(6) 1.213(3) 0.14(3) Uani 1 1 d . . .
H10A H -0.4414 1.1481 1.1624 0.174 Uiso 1 1 calc R . .
H10B H -0.4700 1.0762 1.2698 0.174 Uiso 1 1 calc R . .
C9 C -0.283(6) 0.978(7) 1.172(3) 0.18(3) Uani 1 1 d . . .
H10C H -0.2748 0.9011 1.2035 0.219 Uiso 1 1 calc R . .
H10D H -0.2462 0.9730 1.0962 0.219 Uiso 1 1 calc R . .
O5 O -0.3049(19) 0.987(2) 1.4023(14) 0.079(7) Uani 1 1 d . . .
C16 C -0.036(2) 0.733(3) 1.411(3) 0.072(9) Uani 1 1 d . A .
C15 C 0.030(3) 0.621(3) 1.344(4) 0.115(17) Uani 1 1 d . . .
N4 N 0.1623(17) 0.597(2) 1.3000(18) 0.059(6) Uani 1 1 d . A .
H10I H 0.1753 0.5931 1.2284 0.070 Uiso 1 1 calc R . .
H10J H 0.2132 0.5260 1.3223 0.070 Uiso 1 1 calc R . .
O7 O -0.1542(17) 0.759(2) 1.453(2) 0.109(10) Uani 1 1 d . . .
O9 O 0.4270(16) 1.1674(18) 1.4682(13) 0.057 Uani 1 1 d D . .
H101 H 0.41(2) 1.220(14) 1.529(11) 0.068 Uiso 1 1 d D . .
H100 H 0.47(2) 1.088(8) 1.492(16) 0.068 Uiso 1 1 d D . .
O13 O 0.292(3) 0.600(2) 1.4924(14) 0.133(12) Uani 1 1 d D . .
O14 O 0.1894(17) 0.648(2) 1.6602(17) 0.096(8) Uani 1 1 d D . .
O15 O 0.380(3) 0.673(4) 1.598(4) 0.28(4) Uani 1 1 d D . .
O20 O 0.078(4) 0.827(4) 1.038(2) 0.176(17) Uani 1 1 d U . .
O18 O 0.181(6) 0.937(5) 1.048(3) 0.26(3) Uani 1 1 d U . .
O17 O 0.043(7) 0.916(7) 1.189(4) 0.35(4) Uani 1 1 d U . .


_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
Cl3 O10 1.35(3) . ?
Cl3 O11 1.38(3) . ?
Cl3 O12 1.41(3) . ?
Cl3 O11 1.49(7) 2_667 ?
Cl3 Cl3 2.07(6) 2_667 ?
O11 Cl3 1.49(7) 2_667 ?
O16 Cl1 1.29(2) . ?
O19 Cl2 1.22(4) . ?
C14A C13A 1.62(16) . ?
C14A C15 1.74(11) . ?
C14B C13B 1.60(17) . ?
C14B C15 1.67(10) . ?
C13A C15 1.58(9) . ?
C13B C15 1.44(9) . ?
Cu1 O1 1.931(14) . ?
Cu1 O8 1.934(14) . ?
Cu1 N1 1.980(16) . ?
Cu1 N4 1.986(19) . ?
Cu1 Na 3.545(3) . ?
Cu3 O7 1.907(19) 2_578 ?
Cu3 O2 1.928(16) . ?
Cu3 O5 1.935(19) 2_578 ?
Cu3 O3 1.935(17) . ?
Cu3 O9 2.237(14) . ?
Cu3 Na 3.549(2) . ?
Cu2 O4 1.932(14) . ?
Cu2 O6 1.947(15) . ?
Cu2 N3 1.95(2) . ?
Cu2 N2 1.98(2) . ?
Cu2 Na 3.535(3) . ?
Na O6 2.479(14) . ?
Na O6 2.479(14) 2_578 ?
Na O8 2.532(14) . ?
Na O8 2.532(14) 2_578 ?
Na O1 2.637(12) 2_578 ?
Na O1 2.637(12) . ?
Na O4 2.679(15) 2_578 ?
Na O4 2.679(15) . ?
Na Cu2 3.535(3) 2_578 ?
Na Cu1 3.545(3) 2_578 ?
Cl2 O20 1.25(3) . ?
Cl2 O17 1.25(4) . ?
Cl2 O18 1.41(3) . ?
N1 C1 1.46(3) . ?
O1 C4 1.27(2) . ?
O2 C4 1.24(3) . ?
C4 C1 1.49(3) . ?
C1 C2 1.49(3) . ?
C1 C3 1.52(3) . ?
C2 C3 1.52(3) . ?
O4 C8 1.26(2) . ?
O3 C8 1.23(2) . ?
N2 C5 1.43(3) . ?
C5 C8 1.48(3) . ?
C5 C7 1.51(3) . ?
C5 C6 1.53(3) . ?
C6 C7 1.47(4) . ?
Cl1 O13 1.333(18) . ?
Cl1 O14 1.401(16) . ?
Cl1 O15 1.41(3) . ?
O8 C16 1.24(3) . ?
O6 C12 1.26(3) . ?
N3 C11 1.44(3) . ?
C11 C12 1.48(4) . ?
C11 C9 1.52(6) . ?
C11 C10 1.52(4) . ?
C12 O5 1.24(3) . ?
C10 C9 1.52(8) . ?
O5 Cu3 1.935(19) 2_578 ?
C16 O7 1.26(3) . ?
C16 C15 1.47(4) . ?
C15 N4 1.41(3) . ?
O7 Cu3 1.907(19) 2_578 ?

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
O10 Cl3 O11 110(3) . . ?
O10 Cl3 O12 109(4) . . ?
O11 Cl3 O12 104(3) . . ?
O10 Cl3 O11 145(5) . 2_667 ?
O11 Cl3 O11 88(4) . 2_667 ?
O12 Cl3 O11 95(4) . 2_667 ?
O10 Cl3 Cl3 145(3) . 2_667 ?
O11 Cl3 Cl3 46(3) . 2_667 ?
O12 Cl3 Cl3 103(3) . 2_667 ?
O11 Cl3 Cl3 42.0(19) 2_667 2_667 ?
Cl3 O11 Cl3 92(4) . 2_667 ?
C13A C14A C15 56(6) . . ?
C13B C14B C15 52(5) . . ?
C15 C13A C14A 66(5) . . ?
C15 C13B C14B 66(6) . . ?
O1 Cu1 O8 90.7(6) . . ?
O1 Cu1 N1 85.8(6) . . ?
O8 Cu1 N1 176.5(7) . . ?
O1 Cu1 N4 175.3(7) . . ?
O8 Cu1 N4 85.2(7) . . ?
N1 Cu1 N4 98.3(7) . . ?
O1 Cu1 Na 47.0(4) . . ?
O8 Cu1 Na 43.8(4) . . ?
N1 Cu1 Na 132.7(5) . . ?
N4 Cu1 Na 128.8(5) . . ?
O7 Cu3 O2 177.9(11) 2_578 . ?
O7 Cu3 O5 91.0(12) 2_578 2_578 ?
O2 Cu3 O5 91.0(9) . 2_578 ?
O7 Cu3 O3 91.2(11) 2_578 . ?
O2 Cu3 O3 86.8(8) . . ?
O5 Cu3 O3 177.4(9) 2_578 . ?
O7 Cu3 O9 86.3(8) 2_578 . ?
O2 Cu3 O9 92.8(7) . . ?
O5 Cu3 O9 90.2(6) 2_578 . ?
O3 Cu3 O9 88.7(6) . . ?
O7 Cu3 Na 87.9(5) 2_578 . ?
O2 Cu3 Na 93.1(4) . . ?
O5 Cu3 Na 85.7(5) 2_578 . ?
O3 Cu3 Na 95.6(4) . . ?
O9 Cu3 Na 172.8(5) . . ?
O4 Cu2 O6 91.0(6) . . ?
O4 Cu2 N3 176.3(8) . . ?
O6 Cu2 N3 85.3(8) . . ?
O4 Cu2 N2 85.6(8) . . ?
O6 Cu2 N2 174.2(9) . . ?
N3 Cu2 N2 98.1(9) . . ?
O4 Cu2 Na 48.5(5) . . ?
O6 Cu2 Na 42.6(4) . . ?
N3 Cu2 Na 127.8(7) . . ?
N2 Cu2 Na 133.6(6) . . ?
O6 Na O6 180.0(5) . 2_578 ?
O6 Na O8 78.0(5) . . ?
O6 Na O8 102.0(5) 2_578 . ?
O6 Na O8 102.0(5) . 2_578 ?
O6 Na O8 78.0(5) 2_578 2_578 ?
O8 Na O8 179.999(2) . 2_578 ?
O6 Na O1 72.7(4) . 2_578 ?
O6 Na O1 107.3(4) 2_578 2_578 ?
O8 Na O1 115.8(4) . 2_578 ?
O8 Na O1 64.2(4) 2_578 2_578 ?
O6 Na O1 107.3(4) . . ?
O6 Na O1 72.7(4) 2_578 . ?
O8 Na O1 64.2(4) . . ?
O8 Na O1 115.8(4) 2_578 . ?
O1 Na O1 179.999(3) 2_578 . ?
O6 Na O4 115.3(4) . 2_578 ?
O6 Na O4 64.7(4) 2_578 2_578 ?
O8 Na O4 72.3(5) . 2_578 ?
O8 Na O4 107.7(5) 2_578 2_578 ?
O1 Na O4 71.0(4) 2_578 2_578 ?
O1 Na O4 109.0(4) . 2_578 ?
O6 Na O4 64.7(4) . . ?
O6 Na O4 115.3(4) 2_578 . ?
O8 Na O4 107.7(5) . . ?
O8 Na O4 72.3(5) 2_578 . ?
O1 Na O4 109.0(4) 2_578 . ?
O1 Na O4 71.0(4) . . ?
O4 Na O4 179.999(2) 2_578 . ?
O6 Na Cu2 147.9(3) . 2_578 ?
O6 Na Cu2 32.1(3) 2_578 2_578 ?
O8 Na Cu2 88.1(4) . 2_578 ?
O8 Na Cu2 91.9(4) 2_578 2_578 ?
O1 Na Cu2 88.2(3) 2_578 2_578 ?
O1 Na Cu2 91.8(3) . 2_578 ?
O4 Na Cu2 32.7(3) 2_578 2_578 ?
O4 Na Cu2 147.3(3) . 2_578 ?
O6 Na Cu2 32.1(3) . . ?
O6 Na Cu2 147.9(3) 2_578 . ?
O8 Na Cu2 91.9(4) . . ?
O8 Na Cu2 88.1(4) 2_578 . ?
O1 Na Cu2 91.8(3) 2_578 . ?
O1 Na Cu2 88.2(3) . . ?
O4 Na Cu2 147.3(3) 2_578 . ?
O4 Na Cu2 32.7(3) . . ?
Cu2 Na Cu2 180.000(1) 2_578 . ?
O6 Na Cu1 88.2(4) . 2_578 ?
O6 Na Cu1 91.8(4) 2_578 2_578 ?
O8 Na Cu1 148.1(3) . 2_578 ?
O8 Na Cu1 31.9(3) 2_578 2_578 ?
O1 Na Cu1 32.4(3) 2_578 2_578 ?
O1 Na Cu1 147.6(3) . 2_578 ?
O4 Na Cu1 88.4(3) 2_578 2_578 ?
O4 Na Cu1 91.6(3) . 2_578 ?
Cu2 Na Cu1 88.79(7) 2_578 2_578 ?
Cu2 Na Cu1 91.21(7) . 2_578 ?
O6 Na Cu1 91.8(4) . . ?
O6 Na Cu1 88.2(4) 2_578 . ?
O8 Na Cu1 31.9(3) . . ?
O8 Na Cu1 148.1(3) 2_578 . ?
O1 Na Cu1 147.6(3) 2_578 . ?
O1 Na Cu1 32.4(3) . . ?
O4 Na Cu1 91.6(3) 2_578 . ?
O4 Na Cu1 88.4(3) . . ?
Cu2 Na Cu1 91.21(7) 2_578 . ?
Cu2 Na Cu1 88.79(7) . . ?
Cu1 Na Cu1 180.00(8) 2_578 . ?
O19 Cl2 O20 117(5) . . ?
O19 Cl2 O17 106(5) . . ?
O20 Cl2 O17 117(4) . . ?
O19 Cl2 O18 102(4) . . ?
O20 Cl2 O18 101(3) . . ?
O17 Cl2 O18 113(4) . . ?
C1 N1 Cu1 107.6(12) . . ?
C4 O1 Cu1 114.7(12) . . ?
C4 O1 Na 144.0(13) . . ?
Cu1 O1 Na 100.7(5) . . ?
C4 O2 Cu3 122.2(13) . . ?
O2 C4 O1 123.6(19) . . ?
O2 C4 C1 119.2(18) . . ?
O1 C4 C1 117.2(18) . . ?
N1 C1 C4 113.3(17) . . ?
N1 C1 C2 120.9(18) . . ?
C4 C1 C2 119.0(19) . . ?
N1 C1 C3 118.3(19) . . ?
C4 C1 C3 115(2) . . ?
C2 C1 C3 60.7(15) . . ?
C1 C2 C3 60.4(16) . . ?
C1 C3 C2 58.9(15) . . ?
C8 O4 Cu2 114.2(14) . . ?
C8 O4 Na 146.5(14) . . ?
Cu2 O4 Na 98.8(6) . . ?
C8 O3 Cu3 119.5(15) . . ?
C5 N2 Cu2 108.0(16) . . ?
N2 C5 C8 114.1(19) . . ?
N2 C5 C7 119(2) . . ?
C8 C5 C7 117(2) . . ?
N2 C5 C6 119(2) . . ?
C8 C5 C6 119.2(19) . . ?
C7 C5 C6 58.0(16) . . ?
O3 C8 O4 123(2) . . ?
O3 C8 C5 120(2) . . ?
O4 C8 C5 117.6(19) . . ?
C7 C6 C5 60.1(16) . . ?
C6 C7 C5 61.9(16) . . ?
O16 Cl1 O13 117(2) . . ?
O16 Cl1 O14 111.7(16) . . ?
O13 Cl1 O14 108.7(15) . . ?
O16 Cl1 O15 107(2) . . ?
O13 Cl1 O15 105(2) . . ?
O14 Cl1 O15 106.7(17) . . ?
C16 O8 Cu1 114.0(15) . . ?
C16 O8 Na 141.3(15) . . ?
Cu1 O8 Na 104.3(6) . . ?
C12 O6 Cu2 113.7(15) . . ?
C12 O6 Na 140.1(16) . . ?
Cu2 O6 Na 105.4(5) . . ?
C11 N3 Cu2 108.4(18) . . ?
N3 C11 C12 113(2) . . ?
N3 C11 C9 117(3) . . ?
C12 C11 C9 115(4) . . ?
N3 C11 C10 119(3) . . ?
C12 C11 C10 122(2) . . ?
C9 C11 C10 60(3) . . ?
O5 C12 O6 124(2) . . ?
O5 C12 C11 118(2) . . ?
O6 C12 C11 117(2) . . ?
C11 C10 C9 60(3) . . ?
C11 C9 C10 60(3) . . ?
C12 O5 Cu3 128.4(17) . 2_578 ?
O8 C16 O7 124(2) . . ?
O8 C16 C15 118(2) . . ?
O7 C16 C15 118(2) . . ?
N4 C15 C13B 120(5) . . ?
N4 C15 C16 115(2) . . ?
C13B C15 C16 122(5) . . ?
N4 C15 C13A 125(5) . . ?
C13B C15 C13A 21(8) . . ?
C16 C15 C13A 120(5) . . ?
N4 C15 C14B 110(4) . . ?
C13B C15 C14B 62(6) . . ?
C16 C15 C14B 114(4) . . ?
C13A C15 C14B 41(5) . . ?
N4 C15 C14A 107(4) . . ?
C13B C15 C14A 37(5) . . ?
C16 C15 C14A 110(4) . . ?
C13A C15 C14A 58(5) . . ?
C14B C15 C14A 99(4) . . ?
C15 N4 Cu1 107.9(15) . . ?
C16 O7 Cu3 126.8(18) . 2_578 ?

_diffrn_measured_fraction_theta_max 0.934
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.942
_refine_diff_density_max         1.445
_refine_diff_density_min         -1.319
_refine_diff_density_rms         0.169

_database_code_depnum_ccdc_archive 'CCDC 978249'
