Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222

_publ_section_title              
;Nanosized trigonal prismatic and antiprismatic
CuII coordination cages based on tricarboxylate linkers
;
_publ_contact_author_name        'Xavi Ribas'
_publ_contact_author_email       XAVI.RIBAS@UDG.EDU
loop_
_publ_author_name
X.Ribas
A.Company
M.Costas
A.Datcu
L.Gomez
M.Guell
I.Imaz
;
J.M.Luis
;
V.Mugnaini
N.Roques
M.Sola
J.Veciana

# Attachment 'compound1_newrevision.cif'

data_import01
_database_code_depnum_ccdc_archive 'CCDC 661109'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C144 H156 Cu6 N18 O12, 6(Cl O4)'
_chemical_formula_sum            'C144 H156 Cl6 Cu6 N18 O36'
_chemical_formula_weight         3308.73

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'
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'
O O 0.0106 0.0060 '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'

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   R-3c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'y, x, -z+1/2'
'-x+y, -x, z'
'-x, -x+y, -z+1/2'
'x-y, -y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'-x+y+2/3, -x+1/3, z+1/3'
'-x+2/3, -x+y+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'-x+y+1/3, -x+2/3, z+2/3'
'-x+1/3, -x+y+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'-y, -x, z-1/2'
'x-y, x, -z'
'x, x-y, z-1/2'
'-x+y, y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'x-y+2/3, x+1/3, -z+1/3'
'x+2/3, x-y+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'x-y+1/3, x+2/3, -z+2/3'
'x+1/3, x-y+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'

_cell_length_a                   45.210(4)
_cell_length_b                   45.210(4)
_cell_length_c                   15.024(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     26594(9)
_cell_formula_units_Z            6
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             10260.0
_exptl_absorpt_coefficient_mu    2.488
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   scalepack

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.98700
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         synchrotron
_diffrn_radiation_monochromator  synchrotron
_diffrn_measurement_device_type  ADSCq210rCCD-HUBER
_diffrn_measurement_method       'f\ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5318
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_sigmaI/netI    0.0608
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         4.03
_diffrn_reflns_theta_max         28.54
_reflns_number_total             2740
_reflns_number_gt                2553
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Huber Software'
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        DENZO-SMN
_computing_structure_solution    'shelxs-97 (Sheldrick, 1990)'
_computing_structure_refinement  'shelxl-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 ( Farrugia, 1997) and Diamond 2.1e'
_computing_publication_material  'shelxl-97 (Sheldrick, 1997)'

_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    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0025(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         2740
_refine_ls_number_parameters     118
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1305
_refine_ls_R_factor_gt           0.1046
_refine_ls_wR_factor_ref         0.2781
_refine_ls_wR_factor_gt          0.2609
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.003

# ..._refinement_flags_...
# . no refinement constraints S special position constraint on site
# G rigid group refinement of site R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond) P partial occupancy constraint

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
N1 N 0.3953(2) 0.4500(3) 1.0507(6) 0.043(3) Uani 1 1 d . . .
N2 N 0.4379(3) 0.5066(3) 0.9500(7) 0.044(3) Uani 1 1 d . . .
N3 N 0.3782(3) 0.4830(4) 1.1697(10) 0.074(5) Uani 1 1 d . . .
C1 C 0.4075(4) 0.5083(6) 1.2289(13) 0.080(6) Uani 1 1 d . . .
H1A H 0.4130 0.5312 1.2141 0.121 Uiso 1 1 calc R . .
H1B H 0.4271 0.5059 1.2194 0.121 Uiso 1 1 calc R . .
H1C H 0.4007 0.5038 1.2902 0.121 Uiso 1 1 calc R . .
C2 C 0.3685(4) 0.4482(5) 1.1859(10) 0.062(4) Uani 1 1 d D . .
H2A H 0.3450 0.4337 1.1671 0.075 Uiso 1 1 calc R . .
H2B H 0.3696 0.4449 1.2494 0.075 Uiso 1 1 calc R . .
C3 C 0.3900(4) 0.4376(4) 1.1400(8) 0.062(4) Uani 1 1 d D . .
H3A H 0.4117 0.4467 1.1704 0.075 Uiso 1 1 calc R . .
H3B H 0.3790 0.4129 1.1399 0.075 Uiso 1 1 calc R . .
C4 C 0.4258(4) 0.4509(4) 1.0028(11) 0.058(5) Uani 1 1 d . . .
C5 C 0.4338(4) 0.4728(5) 0.9252(14) 0.076(6) Uani 1 1 d . . .
H5A H 0.4156 0.4618 0.8817 0.091 Uiso 1 1 calc R . .
H5B H 0.4548 0.4761 0.8982 0.091 Uiso 1 1 calc R . .
C6 C 0.4716(3) 0.5278(4) 0.9983(12) 0.059(5) Uani 1 1 d . . .
H6A H 0.4736 0.5490 1.0170 0.089 Uiso 1 1 calc R . .
H6B H 0.4901 0.5323 0.9591 0.089 Uiso 1 1 calc R . .
H6C H 0.4724 0.5155 1.0495 0.089 Uiso 1 1 calc R . .
C7 C 0.3620(4) 0.4275(4) 0.9924(9) 0.061(5) Uani 1 1 d . . .
H7A H 0.3661 0.4355 0.9320 0.092 Uiso 1 1 calc R . .
H7B H 0.3433 0.4294 1.0161 0.092 Uiso 1 1 calc R . .
H7C H 0.3563 0.4040 0.9940 0.092 Uiso 1 1 calc R . .
C8 C 0.4381(3) 0.5263(3) 0.8708(11) 0.054(4) Uani 1 1 d . . .
H8A H 0.4571 0.5300 0.8332 0.065 Uiso 1 1 calc R . .
H8B H 0.4424 0.5485 0.8907 0.065 Uiso 1 1 calc R . .
C9 C 0.4062(3) 0.5105(4) 0.8149(9) 0.055(4) Uiso 1 1 d G . .
C10 C 0.3765(3) 0.5089(5) 0.8460(8) 0.086(6) Uiso 1 1 d G . .
H10 H 0.3755 0.5157 0.9038 0.104 Uiso 1 1 calc R . .
C11 C 0.3481(3) 0.4970(5) 0.7907(11) 0.084(6) Uiso 1 1 d G . .
H11 H 0.3287 0.4969 0.8111 0.101 Uiso 1 1 calc R . .
C12 C 0.3483(3) 0.4858(4) 0.7100(10) 0.067(5) Uiso 1 1 d G . .
C13 C 0.3772(3) 0.4848(4) 0.6824(8) 0.082(5) Uiso 1 1 d G . .
H13 H 0.3776 0.4761 0.6267 0.099 Uiso 1 1 calc R . .
C14 C 0.4054(3) 0.4970(4) 0.7381(11) 0.078(6) Uiso 1 1 d G . .
H14 H 0.4242 0.4953 0.7199 0.094 Uiso 1 1 calc R . .
C15 C 0.3178(5) 0.4739(5) 0.6483(15) 0.095(7) Uani 1 1 d . . .
C16 C 0.4182(4) 0.5686(4) 1.0431(15) 0.077(6) Uani 1 1 d . . .
C17 C 0.4024(3) 0.5898(4) 1.0416(9) 0.056(5) Uani 1 1 d G . .
C18A C 0.3726(5) 0.5788(6) 0.9930(18) 0.162(12) Uiso 1 1 d G . .
H18A H 0.3624 0.5576 0.9649 0.195 Uiso 1 1 calc R . .
C19A C 0.3579(8) 0.5994(10) 0.986(2) 0.188(15) Uiso 1 1 d G . .
H19A H 0.3396 0.5928 0.9476 0.226 Uiso 1 1 calc R . .
C22 C 0.3699(4) 0.6307(5) 1.0368(16) 0.100(9) Uani 1 1 d G . .
C20A C 0.3992(7) 0.6382(8) 1.084(2) 0.205(17) Uiso 1 1 d G . .
H20A H 0.4098 0.6576 1.1196 0.245 Uiso 1 1 calc R . .
C21B C 0.4129(7) 0.6167(9) 1.078(2) 0.157(11) Uiso 1 1 d G . .
H21B H 0.4335 0.6245 1.1078 0.188 Uiso 1 1 calc R . .
C23 C 0.3498(4) 0.6470(4) 1.0458(15) 0.082(6) Uani 1 1 d . . .
C24 C 0.3161(5) 0.6331(4) 1.0390(19) 0.104(8) Uani 1 1 d . . .
H24 H 0.3037 0.6097 1.0288 0.124 Uiso 1 1 calc R . .
O2 O 0.3989(3) 0.5361(3) 1.0432(10) 0.090(5) Uani 1 1 d . . .
O3 O 0.4488(4) 0.5812(4) 1.0431(15) 0.130(7) Uani 1 1 d . . .
O21 O 0.4545(4) 0.4733(4) 1.3087(7) 0.086(4) Uani 1 1 d . . .
O22 O 0.4883(4) 0.5124(4) 1.1994(9) 0.104(5) Uani 1 1 d . . .
Cl2 Cl 0.48342(14) 0.48342(14) 1.2500 0.063(2) Uani 1 2 d S . .
Cl3 Cl 0.3855(5) 0.3855(5) 0.7500 0.46(3) Uani 1 2 d S . .
O42 O 0.3884(5) 0.4037(6) 0.7025(13) 0.134(6) Uiso 1 1 d . . .
O43 O 0.371(2) 0.346(2) 0.720(6) 0.42(4) Uiso 1 1 d . . .
Cu1 Cu 0.40220(4) 0.49665(4) 1.04760(13) 0.051(2) 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
N1 0.023(6) 0.056(8) 0.041(6) 0.007(5) 0.002(5) 0.013(6)
N2 0.052(8) 0.038(7) 0.056(7) 0.009(6) -0.005(5) 0.032(6)
N3 0.027(7) 0.088(11) 0.104(11) -0.045(8) -0.028(7) 0.028(7)
C1 0.065(12) 0.124(17) 0.066(11) -0.029(11) -0.023(9) 0.057(12)
C2 0.030(6) 0.099(10) 0.047(7) 0.003(6) 0.011(5) 0.025(6)
C3 0.030(6) 0.099(10) 0.047(7) 0.003(6) 0.011(5) 0.025(6)
C4 0.073(11) 0.044(10) 0.091(11) 0.005(8) -0.005(9) 0.055(9)
C5 0.035(9) 0.077(12) 0.104(14) -0.001(11) 0.024(8) 0.018(9)
C6 0.009(7) 0.064(11) 0.094(12) 0.021(9) -0.015(7) 0.010(7)
C7 0.074(11) 0.042(9) 0.041(8) -0.015(6) 0.011(7) 0.009(9)
C8 0.016(7) 0.028(7) 0.109(12) 0.029(8) 0.000(7) 0.004(6)
C15 0.064(12) 0.070(12) 0.126(15) 0.053(11) -0.007(11) 0.014(10)
C16 0.028(10) 0.057(12) 0.168(19) -0.019(10) -0.024(9) 0.038(9)
C17 0.038(9) 0.058(9) 0.061(8) -0.029(7) -0.027(7) 0.015(8)
C22 0.028(9) 0.086(14) 0.19(2) -0.091(15) -0.037(11) 0.032(10)
C23 0.035(10) 0.052(12) 0.174(18) -0.040(11) -0.042(10) 0.032(10)
C24 0.065(14) 0.039(10) 0.22(3) -0.041(12) -0.001(13) 0.038(10)
O2 0.049(7) 0.037(8) 0.190(14) -0.030(7) -0.002(7) 0.024(6)
O3 0.081(12) 0.097(11) 0.26(2) -0.033(12) -0.041(11) 0.079(10)
O21 0.124(11) 0.115(11) 0.047(7) 0.006(6) 0.014(6) 0.080(9)
O22 0.109(11) 0.128(12) 0.095(10) 0.060(9) 0.033(8) 0.073(10)
Cl2 0.080(4) 0.080(4) 0.061(4) 0.0031(13) -0.0031(13) 0.065(4)
Cl3 0.29(2) 0.29(2) 0.48(5) 0.19(3) -0.19(3) -0.09(3)
Cu1 0.030(2) 0.040(2) 0.084(3) -0.0122(8) -0.0054(8) 0.0184(12)

_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.

Two phenyl groups were treated as rigid groups.
They were refined using an overall refinable
isotropic thermal parameter for each group. H atoms were introduced
at calculated positions in the last refinement and refined by
using a riding model
;

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
N1 C3 1.427(17) . ?
N1 C4 1.537(18) . ?
N1 C7 1.595(19) . ?
N1 Cu1 1.973(12) . ?
N2 C8 1.481(17) . ?
N2 C5 1.50(2) . ?
N2 C6 1.518(18) . ?
N2 Cu1 2.057(11) . ?
N3 C2 1.43(2) . ?
N3 C15 1.51(2) 11_556 ?
N3 C1 1.53(2) . ?
N3 Cu1 2.063(16) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.454(15) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.45(2) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.504(19) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.3900 . ?
C9 C14 1.30(2) . ?
C10 C11 1.3900 . ?
C10 H10 0.9300 . ?
C11 C12 1.31(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.3900 . ?
C12 C15 1.52(2) . ?
C13 C14 1.3900 . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 N3 1.51(2) 11_556 ?
C16 O3 1.20(2) . ?
C16 O2 1.280(19) . ?
C16 C17 1.45(2) . ?
C17 C18A 1.3900 . ?
C17 C21B 1.20(3) . ?
C18A C19A 1.3900 . ?
C18A H18A 0.9300 . ?
C19A C22 1.45(4) . ?
C19A H19A 0.9300 . ?
C22 C20A 1.3900 . ?
C22 C23 1.43(2) . ?
C20A C21B 1.3900 . ?
C20A H20A 0.9300 . ?
C21B H21B 0.9300 . ?
C23 C24 1.33(2) . ?
C23 C24 1.41(2) 2_665 ?
C24 C23 1.41(2) 4_565 ?
C24 H24 0.9300 . ?
O2 Cu1 1.863(11) . ?
O21 Cl2 1.448(13) . ?
O22 Cl2 1.433(13) . ?
Cl2 O22 1.433(13) 3_557 ?
Cl2 O21 1.448(13) 3_557 ?
Cl3 O42 1.05(2) 3_556 ?
Cl3 O42 1.04(2) . ?
Cl3 O43 1.62(8) 3_556 ?
Cl3 O43 1.63(8) . ?

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
C3 N1 C4 115.1(10) . . ?
C3 N1 C7 110.2(11) . . ?
C4 N1 C7 108.0(10) . . ?
C3 N1 Cu1 110.2(9) . . ?
C4 N1 Cu1 107.6(8) . . ?
C7 N1 Cu1 105.2(8) . . ?
C8 N2 C5 111.9(13) . . ?
C8 N2 C6 107.6(10) . . ?
C5 N2 C6 109.7(11) . . ?
C8 N2 Cu1 118.2(8) . . ?
C5 N2 Cu1 105.7(9) . . ?
C6 N2 Cu1 103.1(9) . . ?
C2 N3 C15 111.8(14) . 11_556 ?
C2 N3 C1 113.5(15) . . ?
C15 N3 C1 106.5(12) 11_556 . ?
C2 N3 Cu1 107.8(9) . . ?
C15 N3 Cu1 117.4(13) 11_556 . ?
C1 N3 Cu1 99.4(11) . . ?
N3 C1 H1A 109.4 . . ?
N3 C1 H1B 109.7 . . ?
H1A C1 H1B 109.5 . . ?
N3 C1 H1C 109.4 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N3 C2 C3 113.3(12) . . ?
N3 C2 H2A 109.1 . . ?
C3 C2 H2A 108.9 . . ?
N3 C2 H2B 108.7 . . ?
C3 C2 H2B 108.9 . . ?
H2A C2 H2B 107.8 . . ?
N1 C3 C2 109.2(12) . . ?
N1 C3 H3A 109.8 . . ?
C2 C3 H3A 109.8 . . ?
N1 C3 H3B 109.9 . . ?
C2 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
C5 C4 N1 107.9(11) . . ?
C4 C5 N2 111.0(15) . . ?
C4 C5 H5A 109.5 . . ?
N2 C5 H5A 109.6 . . ?
C4 C5 H5B 109.4 . . ?
N2 C5 H5B 109.2 . . ?
H5A C5 H5B 108.0 . . ?
N2 C6 H6A 109.3 . . ?
N2 C6 H6B 109.4 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.7 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N1 C7 H7C 109.4 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 C9 116.6(11) . . ?
N2 C8 H8A 108.0 . . ?
C9 C8 H8A 108.0 . . ?
N2 C8 H8B 108.4 . . ?
C9 C8 H8B 108.2 . . ?
H8A C8 H8B 107.3 . . ?
C10 C9 C14 118.3(9) . . ?
C10 C9 C8 120.6(11) . . ?
C14 C9 C8 121.0(11) . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 121.3(9) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.3 . . ?
C13 C12 C11 118.2(9) . . ?
C13 C12 C15 120.5(13) . . ?
C11 C12 C15 121.3(14) . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C9 121.7(9) . . ?
C13 C14 H14 119.0 . . ?
C9 C14 H14 119.3 . . ?
N3 C15 C12 116.1(13) 11_556 . ?
O3 C16 O2 120.3(14) . . ?
O3 C16 C17 121.0(16) . . ?
O2 C16 C17 118.6(13) . . ?
C18A C17 C21B 115.2(16) . . ?
C18A C17 C16 118.7(14) . . ?
C21B C17 C16 126.1(15) . . ?
C17 C18A C19A 120.0 . . ?
C17 C18A H18A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C22 C19A C18A 123.1(15) . . ?
C22 C19A H19A 118.4 . . ?
C18A C19A H19A 118.5 . . ?
C20A C22 C19A 110.5(13) . . ?
C20A C22 C23 126.8(16) . . ?
C19A C22 C23 121.9(14) . . ?
C22 C20A C21B 120.0 . . ?
C22 C20A H20A 120.0 . . ?
C21B C20A H20A 120.0 . . ?
C20A C21B C17 130.7(17) . . ?
C20A C21B H21B 114.8 . . ?
C17 C21B H21B 114.4 . . ?
C24 C23 C24 112.0(16) . 2_665 ?
C24 C23 C22 128.3(14) . . ?
C24 C23 C22 117.6(16) 2_665 . ?
C23 C24 C23 126.9(16) . 4_565 ?
C23 C24 H24 116.6 . . ?
C23 C24 H24 116.6 4_565 . ?
C16 O2 Cu1 139.8(10) . . ?
O22 Cl2 O22 115.3(14) . 3_557 ?
O22 Cl2 O21 109.7(8) . 3_557 ?
O22 Cl2 O21 108.4(7) 3_557 3_557 ?
O22 Cl2 O21 108.4(7) . . ?
O22 Cl2 O21 109.7(8) 3_557 . ?
O21 Cl2 O21 104.9(11) 3_557 . ?
O42 Cl3 O42 126(4) 3_556 . ?
O42 Cl3 O43 120(3) 3_556 3_556 ?
O42 Cl3 O43 101(3) . 3_556 ?
O42 Cl3 O43 100(3) 3_556 . ?
O42 Cl3 O43 119(3) . . ?
O43 Cl3 O43 83(5) 3_556 . ?
O2 Cu1 N1 168.2(5) . . ?
O2 Cu1 N2 101.2(5) . . ?
N1 Cu1 N2 86.4(4) . . ?
O2 Cu1 N3 92.0(6) . . ?
N1 Cu1 N3 83.2(5) . . ?
N2 Cu1 N3 159.7(5) . . ?
_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        28.54
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         2.654
_refine_diff_density_min         -1.473
_refine_diff_density_rms         0.265