# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Peter Nockemann'
_publ_contact_author_email       p.nockemann@qub.ac.uk
loop_
_publ_author_name
M.Swadzba-Kwasny
L.Chancelier
S.Ng
H.Manyar
C.Hardacre
;
P.Nockemann
;

data_imcucn
_database_code_depnum_ccdc_archive 'CCDC 839595'

#TrackingRef 'imcucn.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H30 Cu3 N2 O14'
_chemical_formula_weight         665.07

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'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   C1C1

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

_cell_length_a                   10.5009(3)
_cell_length_b                   21.7757(6)
_cell_length_c                   10.8067(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.286(3)
_cell_angle_gamma                90.00
_cell_volume                     2467.05(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1356
_exptl_absorpt_coefficient_mu    2.633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.226
_exptl_absorpt_correction_T_max  0.584
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_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_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11320
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0569
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.94
_diffrn_reflns_theta_max         26.37
_reflns_number_total             4284
_reflns_number_gt                3847
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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 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^)+(0.0504P)^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   0.085(17)
_refine_ls_number_reflns         4284
_refine_ls_number_parameters     349
_refine_ls_number_restraints     224
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.0947
_refine_ls_wR_factor_gt          0.0900
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.015

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 0.35858(8) 0.02843(2) 0.91644(8) 0.00768(14) Uani 1 1 d U . .
Cu2 Cu 0.41636(5) 0.05670(3) 1.18991(5) 0.00835(17) Uani 1 1 d U . .
Cu3 Cu 0.29621(5) -0.06662(3) 1.13684(5) 0.00935(17) Uani 1 1 d U . .
O O 0.5269(4) 0.02975(16) 1.0100(4) 0.0081(9) Uani 1 1 d U . .
O0AA O 0.1903(4) 0.02549(18) 0.8273(4) 0.0132(10) Uani 1 1 d U . .
O1AA O 0.2887(4) 0.01789(17) 1.0782(4) 0.0088(9) Uani 1 1 d U . .
O2AA O 0.4290(4) -0.02914(15) 1.2519(4) 0.0080(9) Uani 1 1 d U . .
O3AA O 0.3220(4) -0.15034(18) 1.2007(4) 0.0123(9) Uani 1 1 d U . .
O4AA O 0.5448(4) 0.09053(17) 1.3100(3) 0.0106(9) Uani 1 1 d U . .
O5AA O 0.3609(4) 0.13975(17) 1.1486(4) 0.0150(9) Uani 1 1 d U . .
O7AA O 0.1312(4) -0.08703(18) 1.0526(4) 0.0124(9) Uani 1 1 d U . .
O8AA O 0.6460(4) 0.06967(18) 0.8646(4) 0.0162(10) Uani 1 1 d U . .
O9AA O 0.0709(4) 0.06000(18) 0.9788(4) 0.0169(11) Uani 1 1 d U . .
O0BA O 0.3567(4) 0.13390(16) 0.9417(3) 0.0152(10) Uani 1 1 d U . .
O1BA O 0.0924(5) -0.18132(18) 1.1223(4) 0.0229(10) Uani 1 1 d U . .
C4 C 0.0837(6) 0.0395(2) 0.8717(6) 0.0132(13) Uani 1 1 d U . .
C5 C 0.6320(6) 0.0510(3) 0.9704(6) 0.0134(13) Uani 1 1 d U . .
C6 C 0.7429(6) 0.0524(3) 1.0666(6) 0.0199(14) Uani 1 1 d U . .
H6A H 0.8213 0.0467 1.0265 0.030 Uiso 1 1 calc R . .
H6B H 0.7330 0.0201 1.1256 0.030 Uiso 1 1 calc R . .
H6C H 0.7446 0.0913 1.1085 0.030 Uiso 1 1 calc R . .
C3 C -0.0340(6) 0.0284(3) 0.7878(6) 0.0190(13) Uani 1 1 d U . .
H3A H -0.0091 0.0165 0.7071 0.029 Uiso 1 1 calc R . .
H3B H -0.0835 0.0655 0.7811 0.029 Uiso 1 1 calc R . .
H3C H -0.0840 -0.0036 0.8218 0.029 Uiso 1 1 calc R . .
C7 C 0.4998(5) 0.0989(2) 1.4154(5) 0.0120(11) Uani 1 1 d U . .
C9 C 0.3386(6) 0.1617(2) 1.0417(6) 0.0127(12) Uani 1 1 d U . .
C1 C 0.0576(6) -0.1317(2) 1.0720(5) 0.0148(12) Uani 1 1 d U . .
C C 0.5869(5) 0.1252(3) 1.5172(5) 0.0160(12) Uani 1 1 d U . .
HA H 0.6363 0.0927 1.5563 0.024 Uiso 1 1 calc R . .
HB H 0.5370 0.1449 1.5773 0.024 Uiso 1 1 calc R . .
HC H 0.6431 0.1546 1.4829 0.024 Uiso 1 1 calc R . .
C2 C -0.0801(6) -0.1240(3) 1.0295(6) 0.0230(14) Uani 1 1 d U . .
H2A H -0.0939 -0.0831 0.9986 0.035 Uiso 1 1 calc R . .
H2B H -0.1326 -0.1310 1.0980 0.035 Uiso 1 1 calc R . .
H2C H -0.1018 -0.1531 0.9649 0.035 Uiso 1 1 calc R . .
C10 C 0.2877(8) 0.2261(3) 1.0347(6) 0.0329(17) Uani 1 1 d U . .
H10A H 0.3525 0.2541 1.0656 0.049 Uiso 1 1 calc R . .
H10B H 0.2147 0.2293 1.0839 0.049 Uiso 1 1 calc R . .
H10C H 0.2633 0.2361 0.9501 0.049 Uiso 1 1 calc R . .
O6AA O 0.3871(4) 0.08617(17) 1.4377(3) 0.0119(8) Uani 1 1 d U . .
C0AA C 0.0975(6) 0.2812(3) 1.3327(6) 0.0234(14) Uani 1 1 d U A .
H0A H 0.0786 0.3228 1.3392 0.028 Uiso 1 1 calc R . .
N N 0.0879(5) 0.1829(2) 1.2888(4) 0.0186(11) Uani 1 1 d U A .
N0AA N 0.2074(6) 0.2524(3) 1.3774(6) 0.036(2) Uani 1.00(2) 1 d U . .
C1AA C 0.0231(6) 0.2380(3) 1.2782(5) 0.0207(13) Uani 1 1 d U . .
H1A H -0.0576 0.2440 1.2400 0.025 Uiso 1 1 calc R A .
C2AA C 0.0480(8) 0.1238(3) 1.2382(7) 0.0351(17) Uani 1 1 d U . .
H2AA H -0.0383 0.1158 1.2583 0.053 Uiso 1 1 calc R A .
H2AB H 0.1028 0.0923 1.2731 0.053 Uiso 1 1 calc R . .
H2AC H 0.0531 0.1244 1.1498 0.053 Uiso 1 1 calc R . .
C3AA C 0.1984(6) 0.1930(3) 1.3493(6) 0.0236(14) Uani 1 1 d U A .
H3AC H 0.2601 0.1634 1.3692 0.028 Uiso 1 1 calc R . .
C5AA C 0.3063(15) 0.2968(8) 1.4349(15) 0.020(2) Uani 0.480(16) 1 d PU A 1
H5AA H 0.3084 0.2938 1.5246 0.024 Uiso 0.480(16) 1 calc PR A 1
H5AB H 0.2837 0.3386 1.4118 0.024 Uiso 0.480(16) 1 calc PR A 1
O2BA O 0.6866(5) 0.1999(2) 1.2268(5) 0.0304(12) Uani 1 1 d U . .
C5AB C 0.3240(13) 0.2697(7) 1.4573(13) 0.020(2) Uani 0.520(16) 1 d PU A 2
H5AC H 0.3011 0.2909 1.5318 0.024 Uiso 0.520(16) 1 calc PR A 2
H5AD H 0.3747 0.2338 1.4804 0.024 Uiso 0.520(16) 1 calc PR A 2
C4AA C 0.4356(14) 0.2813(8) 1.3898(15) 0.036(3) Uani 0.598(18) 1 d PU A 1
H4AA H 0.4530 0.2385 1.4040 0.053 Uiso 0.598(18) 1 calc PR A 1
H4AB H 0.4996 0.3055 1.4338 0.053 Uiso 0.598(18) 1 calc PR A 1
H4AC H 0.4365 0.2898 1.3027 0.053 Uiso 0.598(18) 1 calc PR A 1
C4AB C 0.394(2) 0.3114(11) 1.374(2) 0.036(3) Uani 0.402(18) 1 d PU A 2
H4AD H 0.4290 0.2877 1.3096 0.053 Uiso 0.402(18) 1 calc PR A 2
H4AE H 0.4609 0.3319 1.4215 0.053 Uiso 0.402(18) 1 calc PR A 2
H4AF H 0.3353 0.3413 1.3381 0.053 Uiso 0.402(18) 1 calc PR A 2
H2BA H 0.635(8) 0.174(4) 1.241(7) 0.03(2) Uiso 1 1 d . . .
H3AA H 0.245(7) -0.169(3) 1.189(6) 0.023(18) Uiso 1 1 d . . .
H3AB H 0.339(6) -0.148(3) 1.277(7) 0.011(18) Uiso 1 1 d . . .
H2BB H 0.635(9) 0.229(5) 1.216(9) 0.07(3) Uiso 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 0.0089(3) 0.0090(3) 0.0051(3) 0.0003(3) 0.0000(2) 0.0003(3)
Cu2 0.0108(4) 0.0076(3) 0.0066(4) 0.0000(3) -0.0004(3) -0.0007(3)
Cu3 0.0117(4) 0.0081(3) 0.0080(4) 0.0011(3) -0.0015(3) -0.0007(3)
O 0.008(2) 0.0115(19) 0.005(2) -0.0010(15) -0.0021(17) 0.0024(14)
O0AA 0.009(2) 0.020(2) 0.010(2) 0.0010(17) 0.0012(19) 0.0017(16)
O1AA 0.012(2) 0.0083(18) 0.006(2) -0.0014(15) 0.0004(17) -0.0013(15)
O2AA 0.011(2) 0.0068(17) 0.006(2) -0.0007(14) 0.0000(17) -0.0010(14)
O3AA 0.019(2) 0.0096(19) 0.008(2) -0.0011(16) -0.0031(19) 0.0002(17)
O4AA 0.015(2) 0.0097(18) 0.007(2) -0.0025(15) -0.0014(17) -0.0041(15)
O5AA 0.025(2) 0.0107(18) 0.009(2) -0.0016(16) -0.0004(18) 0.0005(17)
O7AA 0.012(2) 0.0138(19) 0.011(2) -0.0011(16) -0.0012(17) -0.0051(16)
O8AA 0.018(3) 0.018(2) 0.012(2) 0.0036(17) 0.000(2) -0.0025(17)
O9AA 0.015(3) 0.024(2) 0.011(2) -0.0038(17) 0.002(2) 0.0075(17)
O0BA 0.022(2) 0.0104(17) 0.014(3) 0.0008(15) 0.004(2) 0.0002(17)
O1BA 0.030(3) 0.015(2) 0.024(2) 0.0023(19) 0.003(2) -0.0094(19)
C4 0.013(3) 0.010(2) 0.017(3) 0.005(2) -0.001(2) 0.002(2)
C5 0.014(3) 0.009(2) 0.017(3) -0.003(2) 0.004(3) -0.004(2)
C6 0.012(3) 0.029(3) 0.019(4) -0.001(3) -0.001(3) -0.001(3)
C3 0.009(3) 0.033(3) 0.015(3) 0.000(3) 0.004(2) 0.002(2)
C7 0.015(3) 0.003(2) 0.017(3) 0.003(2) -0.002(2) 0.005(2)
C9 0.018(3) 0.008(2) 0.012(3) -0.003(2) 0.003(2) 0.000(2)
C1 0.020(3) 0.014(3) 0.010(3) -0.004(2) 0.001(2) -0.001(2)
C 0.016(3) 0.017(3) 0.015(3) -0.001(2) -0.004(2) -0.005(2)
C2 0.018(3) 0.029(3) 0.022(3) -0.001(3) 0.006(3) -0.004(3)
C10 0.063(5) 0.020(3) 0.016(3) 0.001(3) 0.010(3) 0.018(3)
O6AA 0.016(2) 0.0130(17) 0.007(2) 0.0012(15) 0.0002(16) -0.0018(14)
C0AA 0.032(3) 0.015(3) 0.024(3) -0.003(2) 0.008(3) 0.003(3)
N 0.030(3) 0.015(2) 0.011(2) -0.0021(19) 0.004(2) 0.006(2)
N0AA 0.028(4) 0.052(4) 0.029(4) -0.013(3) 0.010(3) 0.003(3)
C1AA 0.025(3) 0.020(3) 0.017(3) 0.002(2) -0.001(3) 0.011(2)
C2AA 0.061(5) 0.018(3) 0.027(4) -0.008(3) 0.008(4) -0.009(3)
C3AA 0.028(3) 0.031(3) 0.012(3) -0.002(3) 0.003(3) 0.016(3)
C5AA 0.021(4) 0.022(5) 0.016(4) -0.002(4) -0.005(4) 0.011(5)
O2BA 0.034(3) 0.022(2) 0.037(3) 0.003(2) 0.013(2) -0.007(2)
C5AB 0.021(4) 0.022(5) 0.016(4) -0.002(4) -0.005(4) 0.011(5)
C4AA 0.022(7) 0.045(8) 0.040(6) -0.013(7) 0.005(6) -0.011(5)
C4AB 0.022(7) 0.045(8) 0.040(6) -0.013(7) 0.005(6) -0.011(5)

_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 O1AA 1.947(4) . ?
Cu1 O0AA 1.965(4) . ?
Cu1 O2AA 1.965(4) 2_554 ?
Cu1 O 1.986(4) . ?
Cu1 O0BA 2.313(4) . ?
Cu1 Cu2 3.0455(10) . ?
Cu2 O5AA 1.944(4) . ?
Cu2 O1AA 1.945(4) . ?
Cu2 O4AA 1.961(4) . ?
Cu2 O2AA 1.987(4) . ?
Cu2 O 2.394(4) . ?
Cu2 Cu3 3.0082(8) . ?
Cu3 O1AA 1.947(4) . ?
Cu3 O7AA 1.962(4) . ?
Cu3 O3AA 1.963(4) . ?
Cu3 O2AA 1.989(4) . ?
O C5 1.292(8) . ?
O0AA C4 1.281(8) . ?
O2AA Cu1 1.965(4) 2 ?
O4AA C7 1.271(7) . ?
O5AA C9 1.260(7) . ?
O7AA C1 1.266(7) . ?
O8AA C5 1.229(8) . ?
O9AA C4 1.255(8) . ?
O0BA C9 1.263(7) . ?
O1BA C1 1.255(7) . ?
C4 C3 1.509(8) . ?
C5 C6 1.516(9) . ?
C7 O6AA 1.253(7) . ?
C7 C 1.502(8) . ?
C9 C10 1.501(8) . ?
C1 C2 1.501(8) . ?
C0AA C1AA 1.338(9) . ?
C0AA N0AA 1.376(9) . ?
N C3AA 1.317(8) . ?
N C1AA 1.382(7) . ?
N C2AA 1.450(8) . ?
N0AA C3AA 1.332(9) . ?
N0AA C5AA 1.525(17) . ?
N0AA C5AB 1.505(15) . ?
C5AA C4AA 1.51(2) . ?
C5AB C4AB 1.50(3) . ?

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
O1AA Cu1 O0AA 93.55(18) . . ?
O1AA Cu1 O2AA 173.68(13) . 2_554 ?
O0AA Cu1 O2AA 86.04(18) . 2_554 ?
O1AA Cu1 O 85.12(18) . . ?
O0AA Cu1 O 178.4(2) . . ?
O2AA Cu1 O 95.19(18) 2_554 . ?
O1AA Cu1 O0BA 90.29(14) . . ?
O0AA Cu1 O0BA 94.40(16) . . ?
O2AA Cu1 O0BA 96.04(14) 2_554 . ?
O Cu1 O0BA 86.50(15) . . ?
O1AA Cu1 Cu2 38.50(12) . . ?
O0AA Cu1 Cu2 127.32(14) . . ?
O2AA Cu1 Cu2 144.32(12) 2_554 . ?
O Cu1 Cu2 51.75(13) . . ?
O0BA Cu1 Cu2 71.79(9) . . ?
O5AA Cu2 O1AA 94.30(17) . . ?
O5AA Cu2 O4AA 89.31(16) . . ?
O1AA Cu2 O4AA 175.89(16) . . ?
O5AA Cu2 O2AA 164.95(18) . . ?
O1AA Cu2 O2AA 80.27(15) . . ?
O4AA Cu2 O2AA 95.75(16) . . ?
O5AA Cu2 O 101.22(16) . . ?
O1AA Cu2 O 74.84(16) . . ?
O4AA Cu2 O 106.40(15) . . ?
O2AA Cu2 O 90.96(15) . . ?
O5AA Cu2 Cu3 132.06(13) . . ?
O1AA Cu2 Cu3 39.40(11) . . ?
O4AA Cu2 Cu3 136.60(11) . . ?
O2AA Cu2 Cu3 40.88(11) . . ?
O Cu2 Cu3 81.03(9) . . ?
O5AA Cu2 Cu1 85.70(12) . . ?
O1AA Cu2 Cu1 38.55(12) . . ?
O4AA Cu2 Cu1 144.03(12) . . ?
O2AA Cu2 Cu1 98.20(12) . . ?
O Cu2 Cu1 40.66(10) . . ?
Cu3 Cu2 Cu1 64.95(2) . . ?
O1AA Cu3 O7AA 92.56(16) . . ?
O1AA Cu3 O3AA 174.22(18) . . ?
O7AA Cu3 O3AA 93.06(18) . . ?
O1AA Cu3 O2AA 80.19(15) . . ?
O7AA Cu3 O2AA 162.16(16) . . ?
O3AA Cu3 O2AA 94.79(17) . . ?
O1AA Cu3 Cu2 39.37(12) . . ?
O7AA Cu3 Cu2 129.82(12) . . ?
O3AA Cu3 Cu2 135.57(13) . . ?
O2AA Cu3 Cu2 40.82(10) . . ?
C5 O Cu1 126.0(4) . . ?
C5 O Cu2 130.1(4) . . ?
Cu1 O Cu2 87.59(16) . . ?
C4 O0AA Cu1 126.1(4) . . ?
Cu2 O1AA Cu3 101.23(18) . . ?
Cu2 O1AA Cu1 102.95(19) . . ?
Cu3 O1AA Cu1 113.17(19) . . ?
Cu1 O2AA Cu2 106.03(17) 2 . ?
Cu1 O2AA Cu3 106.4(2) 2 . ?
Cu2 O2AA Cu3 98.30(17) . . ?
C7 O4AA Cu2 111.7(3) . . ?
C9 O5AA Cu2 126.9(4) . . ?
C1 O7AA Cu3 128.9(4) . . ?
C9 O0BA Cu1 125.4(3) . . ?
O9AA C4 O0AA 124.9(6) . . ?
O9AA C4 C3 118.9(5) . . ?
O0AA C4 C3 116.1(5) . . ?
O8AA C5 O 125.2(6) . . ?
O8AA C5 C6 120.2(6) . . ?
O C5 C6 114.6(5) . . ?
O6AA C7 O4AA 123.0(5) . . ?
O6AA C7 C 119.1(5) . . ?
O4AA C7 C 118.0(5) . . ?
O5AA C9 O0BA 125.0(5) . . ?
O5AA C9 C10 116.6(5) . . ?
O0BA C9 C10 118.4(5) . . ?
O1BA C1 O7AA 124.6(5) . . ?
O1BA C1 C2 118.6(5) . . ?
O7AA C1 C2 116.7(5) . . ?
C1AA C0AA N0AA 106.9(6) . . ?
C3AA N C1AA 108.2(5) . . ?
C3AA N C2AA 124.2(6) . . ?
C1AA N C2AA 127.5(6) . . ?
C3AA N0AA C0AA 108.4(6) . . ?
C3AA N0AA C5AA 138.3(8) . . ?
C0AA N0AA C5AA 113.1(8) . . ?
C3AA N0AA C5AB 114.8(8) . . ?
C0AA N0AA C5AB 136.5(8) . . ?
C5AA N0AA C5AB 25.2(5) . . ?
C0AA C1AA N 107.5(5) . . ?
N C3AA N0AA 108.9(6) . . ?
N0AA C5AA C4AA 109.3(11) . . ?
C4AB C5AB N0AA 102.5(12) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.101