#Supplementary Material (ESI) for Journal of Materials Chemistry
#This journal is (c) The Royal Society of Chemistry 2010
 
data_import
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C38 H42 Cl2 Cu2 N10 O15'
_chemical_formula_weight          1076.80
 
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'
 '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'
 
_symmetry_cell_setting            'Monoclinic'
_symmetry_space_group_name_H-M    'P21/a'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z'
 
_cell_length_a                    15.0633(3)
_cell_length_b                    14.5216(3)
_cell_length_c                    21.9097(5)
_cell_angle_alpha                 90.00
_cell_angle_beta                  95.005(8)
_cell_angle_gamma                 90.00
_cell_volume                      4774.32(18)
_cell_formula_units_Z             4
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     11310
_cell_measurement_theta_min       0.998
_cell_measurement_theta_max       28.283
 
_exptl_crystal_description        block
_exptl_crystal_colour             green
_exptl_crystal_size_max           0.2
_exptl_crystal_size_mid           0.16
_exptl_crystal_size_min           0.13
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.498
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              2208
_exptl_absorpt_coefficient_mu     1.078
_exptl_absorpt_correction_type    none
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
 
_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   'horizonally mounted graphite crystal'
_diffrn_measurement_device_type   'KappaCCD'
_diffrn_measurement_method        'CCD'
_diffrn_detector_area_resol_mean  9
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             21102
_diffrn_reflns_av_R_equivalents   0.0414
_diffrn_reflns_av_sigmaI/netI     0.0657
_diffrn_reflns_limit_h_min        -20
_diffrn_reflns_limit_h_max        20
_diffrn_reflns_limit_k_min        -18
_diffrn_reflns_limit_k_max        19
_diffrn_reflns_limit_l_min        -29
_diffrn_reflns_limit_l_max        29
_diffrn_reflns_theta_min          1.68
_diffrn_reflns_theta_max          28.33
_reflns_number_total              11784
_reflns_number_gt                 7415
_reflns_threshold_expression      >2sigma(I)
 
_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     ?
_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^)+(0.1646P)^2^+1.7171P] 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          11784
_refine_ls_number_parameters      603
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1197
_refine_ls_R_factor_gt            0.0770
_refine_ls_wR_factor_ref          0.2594
_refine_ls_wR_factor_gt           0.2247
_refine_ls_goodness_of_fit_ref    1.028
_refine_ls_restrained_S_all       1.028
_refine_ls_shift/su_max           0.001
_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 0.77987(3) 0.40077(3) 0.77130(2) 0.04286(18) Uani 1 1 d . . .
Cu2 Cu 1.10667(4) 0.72893(4) 0.71539(3) 0.04728(19) Uani 1 1 d . . .
Cl2 Cl 0.78245(14) 0.15172(18) 0.54757(10) 0.1050(6) Uani 1 1 d . . .
Cl1 Cl 0.9237(2) 0.23877(19) 1.03145(12) 0.1183(7) Uani 1 1 d . . .
N9 N 0.8185(3) 0.2538(2) 0.77667(19) 0.0481(9) Uani 1 1 d . . .
O2 O 0.5905(2) 0.3532(3) 0.75329(19) 0.0641(9) Uani 1 1 d . . .
C22 C 1.0198(3) 0.3753(3) 0.7941(3) 0.0567(12) Uani 1 1 d . . .
H22 H 0.9931 0.3179 0.7974 0.068 Uiso 1 1 calc R . .
C6 C 0.6573(3) 0.3859(3) 0.6670(2) 0.0494(10) Uani 1 1 d . . .
O3 O 1.2372(3) 0.8764(3) 0.74867(19) 0.0746(11) Uani 1 1 d . . .
N10 N 0.9989(3) -0.1943(3) 0.7617(2) 0.0581(10) Uani 1 1 d . . .
N2 N 0.8083(2) 0.4291(2) 0.68338(17) 0.0446(8) Uani 1 1 d . . .
O4 O 1.1331(3) 0.9089(2) 0.6594(2) 0.0771(12) Uani 1 1 d . . .
H1 H 1.1643 0.9101 0.6920 0.116 Uiso 1 1 calc R . .
C11 C 1.2056(3) 0.6581(3) 0.8194(2) 0.0499(10) Uani 1 1 d . . .
N4 N 0.6620(2) 0.3799(2) 0.72587(19) 0.0480(8) Uani 1 1 d . . .
C24 C 0.9195(3) 0.5452(3) 0.6661(2) 0.0448(9) Uani 1 1 d . . .
H24 H 0.8839 0.5899 0.6821 0.054 Uiso 1 1 calc R . .
C37 C 0.9903(3) -0.0512(3) 0.8160(2) 0.0533(11) Uani 1 1 d . . .
H37 H 1.0112 -0.0148 0.8491 0.064 Uiso 1 1 calc R . .
C30 C 0.8549(3) 0.1185(3) 0.7223(2) 0.0498(10) Uani 1 1 d . . .
H30 H 0.8569 0.0889 0.6848 0.060 Uiso 1 1 calc R . .
C19 C 1.1003(3) 0.5453(3) 0.7858(2) 0.0469(10) Uani 1 1 d . . .
O1 O 0.6414(2) 0.3962(3) 0.8583(2) 0.0709(10) Uani 1 1 d . . .
H4 H 0.6164 0.3767 0.8261 0.106 Uiso 1 1 calc R . .
C31 C 0.8856(3) 0.0747(3) 0.7763(2) 0.0465(10) Uani 1 1 d . . .
N3 N 0.7262(3) 0.4148(3) 0.85051(19) 0.0518(9) Uani 1 1 d . . .
C18 C 1.0160(3) 0.5404(3) 0.8051(2) 0.0474(10) Uani 1 1 d . . .
H18 H 0.9864 0.5937 0.8154 0.057 Uiso 1 1 calc R . .
C33 C 0.8488(3) 0.2124(3) 0.8285(2) 0.0505(10) Uani 1 1 d . . .
H33 H 0.8473 0.2444 0.8652 0.061 Uiso 1 1 calc R . .
N5 N 1.1414(2) 0.6337(3) 0.78068(19) 0.0489(9) Uani 1 1 d . . .
C29 C 0.8215(3) 0.2064(3) 0.7250(2) 0.0510(10) Uani 1 1 d . . .
H29 H 0.7997 0.2343 0.6885 0.061 Uiso 1 1 calc R . .
N1 N 0.8862(2) 0.4468(2) 0.82641(17) 0.0435(8) Uani 1 1 d . . .
C23 C 0.8925(3) 0.4544(3) 0.6628(2) 0.0460(9) Uani 1 1 d . . .
C36 C 0.9215(3) -0.0211(3) 0.7740(2) 0.0482(10) Uani 1 1 d . . .
C7 C 0.7406(3) 0.4174(3) 0.6433(2) 0.0470(10) Uani 1 1 d . . .
N6 N 1.0298(3) 0.6644(3) 0.64745(18) 0.0487(8) Uani 1 1 d . . .
N7 N 1.2089(3) 0.7917(3) 0.7620(2) 0.0546(10) Uani 1 1 d . . .
C3 C 0.8693(3) 0.4622(3) 0.8819(2) 0.0505(10) Uani 1 1 d . . .
C15 C 1.0139(3) 0.7136(4) 0.5982(2) 0.0550(11) Uani 1 1 d . . .
C17 C 0.9751(3) 0.4543(3) 0.8092(2) 0.0452(9) Uani 1 1 d . . .
C38 C 1.0266(4) -0.1379(4) 0.8065(2) 0.0586(12) Uani 1 1 d . . .
H38 H 1.0737 -0.1573 0.8337 0.070 Uiso 1 1 calc R . .
C25 C 1.0012(3) 0.5687(3) 0.6450(2) 0.0489(10) Uani 1 1 d . . .
C14 C 1.0475(4) 0.8089(4) 0.6014(2) 0.0591(12) Uani 1 1 d . . .
C32 C 0.8825(3) 0.1237(3) 0.8301(2) 0.0527(11) Uani 1 1 d . . .
H32 H 0.9029 0.0972 0.8673 0.063 Uiso 1 1 calc R . .
C35 C 0.8893(3) -0.0832(3) 0.7297(2) 0.0562(11) Uani 1 1 d . . .
H35 H 0.8407 -0.0671 0.7026 0.067 Uiso 1 1 calc R . .
C10 C 1.2451(3) 0.7504(3) 0.8093(2) 0.0539(11) Uani 1 1 d . . .
C2 C 0.7753(4) 0.4465(4) 0.8953(2) 0.0582(12) Uani 1 1 d . . .
N8 N 1.0989(3) 0.8248(3) 0.6503(2) 0.0601(10) Uani 1 1 d . . .
C20 C 1.1446(3) 0.4670(3) 0.7701(3) 0.0630(14) Uani 1 1 d . . .
H20 H 1.2015 0.4714 0.7569 0.076 Uiso 1 1 calc R . .
C28 C 0.9465(4) 0.3876(3) 0.6387(3) 0.0596(12) Uani 1 1 d . . .
H28 H 0.9278 0.3266 0.6361 0.072 Uiso 1 1 calc R . .
C26 C 1.0557(4) 0.5015(4) 0.6229(3) 0.0623(13) Uani 1 1 d . . .
H26 H 1.1115 0.5170 0.6109 0.075 Uiso 1 1 calc R . .
C34 C 0.9271(4) -0.1665(4) 0.7252(3) 0.0613(13) Uani 1 1 d . . .
H34 H 0.9026 -0.2069 0.6955 0.074 Uiso 1 1 calc R . .
C12 C 1.2414(4) 0.6036(4) 0.8736(3) 0.0680(14) Uani 1 1 d . . .
H12A H 1.2102 0.5460 0.8743 0.102 Uiso 1 1 calc R . .
H12B H 1.2333 0.6374 0.9103 0.102 Uiso 1 1 calc R . .
H12C H 1.3037 0.5922 0.8710 0.102 Uiso 1 1 calc R . .
C21 C 1.1048(4) 0.3821(4) 0.7740(3) 0.0724(16) Uani 1 1 d . . .
H21 H 1.1346 0.3292 0.7633 0.087 Uiso 1 1 calc R . .
C4 C 0.9350(4) 0.4902(5) 0.9335(3) 0.0772(17) Uani 1 1 d . . .
H4A H 0.9927 0.4976 0.9186 0.116 Uiso 1 1 calc R . .
H4B H 0.9380 0.4435 0.9646 0.116 Uiso 1 1 calc R . .
H4C H 0.9167 0.5473 0.9504 0.116 Uiso 1 1 calc R . .
C5 C 0.5747(4) 0.3649(5) 0.6275(3) 0.0729(16) Uani 1 1 d . . .
H5A H 0.5288 0.3461 0.6525 0.109 Uiso 1 1 calc R . .
H5B H 0.5863 0.3162 0.5996 0.109 Uiso 1 1 calc R . .
H5C H 0.5557 0.4189 0.6047 0.109 Uiso 1 1 calc R . .
C27 C 1.0267(4) 0.4122(4) 0.6191(3) 0.0669(14) Uani 1 1 d . . .
H27 H 1.0621 0.3676 0.6028 0.080 Uiso 1 1 calc R . .
O6 O 0.8575(6) 0.1948(8) 1.0593(5) 0.198(5) Uani 1 1 d . . .
C8 C 0.7435(4) 0.4338(4) 0.5767(2) 0.0668(14) Uani 1 1 d . . .
H8A H 0.8023 0.4535 0.5687 0.100 Uiso 1 1 calc R . .
H8B H 0.7012 0.4807 0.5635 0.100 Uiso 1 1 calc R . .
H8C H 0.7290 0.3779 0.5546 0.100 Uiso 1 1 calc R . .
C9 C 1.3196(4) 0.7907(5) 0.8513(3) 0.0748(16) Uani 1 1 d . . .
H9A H 1.3349 0.8503 0.8365 0.112 Uiso 1 1 calc R . .
H9B H 1.3707 0.7510 0.8522 0.112 Uiso 1 1 calc R . .
H9C H 1.3007 0.7963 0.8918 0.112 Uiso 1 1 calc R . .
C16 C 0.9698(5) 0.6805(5) 0.5391(3) 0.0816(18) Uani 1 1 d . . .
H16A H 0.9516 0.6176 0.5435 0.122 Uiso 1 1 calc R . .
H16B H 1.0107 0.6844 0.5080 0.122 Uiso 1 1 calc R . .
H16C H 0.9184 0.7179 0.5277 0.122 Uiso 1 1 calc R . .
C13 C 1.0221(5) 0.8823(5) 0.5553(3) 0.087(2) Uani 1 1 d . . .
H13A H 1.0521 0.9385 0.5674 0.130 Uiso 1 1 calc R . .
H13B H 0.9589 0.8918 0.5529 0.130 Uiso 1 1 calc R . .
H13C H 1.0391 0.8635 0.5159 0.130 Uiso 1 1 calc R . .
O5 O 0.9005(10) 0.2689(8) 0.9745(4) 0.250(7) Uani 1 1 d . . .
C1 C 0.7426(5) 0.4658(6) 0.9571(3) 0.093(2) Uani 1 1 d . . .
H1A H 0.6803 0.4514 0.9560 0.140 Uiso 1 1 calc R . .
H1B H 0.7516 0.5297 0.9670 0.140 Uiso 1 1 calc R . .
H1C H 0.7752 0.4285 0.9875 0.140 Uiso 1 1 calc R . .
O12 O 0.7627(6) 0.1469(8) 0.4851(3) 0.185(4) Uani 1 1 d . . .
O10 O 0.8597(5) 0.1920(9) 0.5671(5) 0.213(5) Uani 1 1 d . . .
O9 O 0.7169(5) 0.1960(8) 0.5777(4) 0.170(3) Uani 1 1 d . . .
O7 O 0.9557(9) 0.3068(9) 1.0681(5) 0.244(6) Uani 1 1 d . . .
O8 O 0.9938(12) 0.1755(11) 1.0384(9) 0.310(9) Uani 1 1 d . . .
O11 O 0.7907(17) 0.0589(8) 0.5631(7) 0.341(12) Uani 1 1 d . . .
O1WA O 0.7426(7) 0.3054(9) 0.4115(5) 0.048(2) Uiso 0.30 1 d P . .
O2W O 0.8369(12) 0.6795(12) 1.0565(7) 0.291(8) Uani 1 1 d . . .
O3W O 0.9543(17) -0.0035(12) 0.9608(7) 0.362(13) Uani 1 1 d . . .
O1W O 0.7706(9) -0.1534(9) 0.5909(6) 0.154(5) Uiso 0.70 1 d P . .
 
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 0.0405(3) 0.0390(3) 0.0490(3) -0.0004(2) 0.0036(2) 0.00025(19)
Cu2 0.0510(3) 0.0343(3) 0.0562(4) -0.0008(2) 0.0030(2) -0.0057(2)
Cl2 0.0972(14) 0.1239(17) 0.0914(13) -0.0227(12) -0.0065(10) -0.0055(11)
Cl1 0.137(2) 0.1154(17) 0.1022(16) 0.0127(13) 0.0094(14) -0.0070(15)
N9 0.048(2) 0.0343(18) 0.062(2) 0.0038(16) 0.0072(17) -0.0004(15)
O2 0.0448(18) 0.062(2) 0.086(3) 0.0010(19) 0.0092(16) -0.0089(15)
C22 0.047(3) 0.035(2) 0.088(4) -0.001(2) 0.004(2) 0.0005(18)
C6 0.048(2) 0.033(2) 0.066(3) -0.0004(19) -0.003(2) -0.0012(17)
O3 0.089(3) 0.054(2) 0.080(3) 0.0020(19) 0.005(2) -0.033(2)
N10 0.070(3) 0.045(2) 0.060(2) -0.0033(19) 0.004(2) 0.0134(19)
N2 0.047(2) 0.0346(17) 0.052(2) -0.0020(15) 0.0013(15) -0.0015(14)
O4 0.109(3) 0.043(2) 0.077(3) 0.0098(17) 0.000(2) -0.0261(19)
C11 0.044(2) 0.044(2) 0.062(3) -0.006(2) 0.0041(19) -0.0015(18)
N4 0.045(2) 0.0373(18) 0.062(2) 0.0018(17) 0.0040(16) -0.0025(15)
C24 0.050(2) 0.037(2) 0.047(2) -0.0047(17) 0.0046(17) 0.0005(17)
C37 0.059(3) 0.042(2) 0.059(3) 0.000(2) 0.005(2) 0.009(2)
C30 0.052(3) 0.039(2) 0.058(3) -0.003(2) 0.005(2) 0.0007(18)
C19 0.040(2) 0.038(2) 0.061(3) 0.0036(19) -0.0017(18) 0.0006(16)
O1 0.049(2) 0.087(3) 0.079(3) 0.010(2) 0.0167(17) 0.0018(17)
C31 0.043(2) 0.038(2) 0.059(3) 0.0006(19) 0.0052(18) -0.0030(17)
N3 0.049(2) 0.048(2) 0.060(2) 0.0055(18) 0.0116(18) 0.0046(16)
C18 0.052(2) 0.035(2) 0.053(2) -0.0030(18) -0.0048(18) 0.0046(17)
C33 0.058(3) 0.039(2) 0.054(3) -0.0017(19) 0.006(2) 0.0039(19)
N5 0.045(2) 0.0377(19) 0.064(2) 0.0021(17) 0.0041(16) -0.0030(15)
C29 0.052(3) 0.040(2) 0.060(3) 0.000(2) -0.001(2) -0.0027(18)
N1 0.0465(19) 0.0318(17) 0.051(2) 0.0001(15) -0.0020(15) -0.0008(14)
C23 0.053(2) 0.039(2) 0.047(2) -0.0045(18) 0.0048(18) -0.0040(17)
C36 0.048(2) 0.039(2) 0.057(3) -0.0015(19) 0.0055(19) -0.0001(18)
C7 0.057(3) 0.030(2) 0.054(2) -0.0032(17) -0.0006(19) -0.0014(17)
N6 0.054(2) 0.0399(19) 0.053(2) -0.0042(16) 0.0074(16) -0.0065(16)
N7 0.053(2) 0.043(2) 0.068(3) -0.0034(19) 0.0041(19) -0.0100(17)
C3 0.056(3) 0.045(2) 0.050(3) -0.0001(19) 0.0001(19) -0.0005(19)
C15 0.060(3) 0.053(3) 0.052(3) -0.002(2) 0.003(2) -0.008(2)
C17 0.044(2) 0.039(2) 0.051(2) -0.0025(18) -0.0043(17) 0.0008(16)
C38 0.068(3) 0.054(3) 0.053(3) 0.002(2) -0.002(2) 0.017(2)
C25 0.055(3) 0.040(2) 0.052(2) -0.0063(19) 0.0068(19) -0.0045(18)
C14 0.071(3) 0.051(3) 0.056(3) 0.003(2) 0.009(2) -0.009(2)
C32 0.062(3) 0.044(2) 0.052(3) 0.002(2) 0.002(2) 0.000(2)
C35 0.056(3) 0.048(3) 0.063(3) -0.003(2) 0.002(2) 0.008(2)
C10 0.050(3) 0.049(3) 0.063(3) -0.008(2) 0.005(2) -0.008(2)
C2 0.067(3) 0.058(3) 0.050(3) 0.001(2) 0.010(2) 0.009(2)
N8 0.071(3) 0.048(2) 0.062(3) 0.0043(19) 0.008(2) -0.015(2)
C20 0.038(2) 0.048(3) 0.103(4) -0.003(3) 0.010(2) 0.0002(19)
C28 0.067(3) 0.041(2) 0.072(3) -0.015(2) 0.011(2) -0.005(2)
C26 0.056(3) 0.053(3) 0.081(4) -0.013(3) 0.019(2) -0.006(2)
C34 0.063(3) 0.050(3) 0.071(3) -0.008(2) 0.005(2) 0.000(2)
C12 0.064(3) 0.060(3) 0.076(4) 0.005(3) -0.010(3) 0.002(2)
C21 0.061(3) 0.038(3) 0.119(5) -0.005(3) 0.016(3) 0.009(2)
C4 0.082(4) 0.088(4) 0.059(3) -0.007(3) -0.008(3) -0.008(3)
C5 0.061(3) 0.074(4) 0.080(4) -0.003(3) -0.016(3) -0.012(3)
C27 0.065(3) 0.050(3) 0.088(4) -0.017(3) 0.022(3) 0.002(2)
O6 0.174(8) 0.242(11) 0.172(8) 0.060(8) -0.008(6) -0.104(8)
C8 0.071(3) 0.075(4) 0.053(3) -0.006(3) -0.004(2) 0.005(3)
C9 0.063(3) 0.076(4) 0.083(4) -0.006(3) -0.007(3) -0.026(3)
C16 0.103(5) 0.075(4) 0.065(3) -0.002(3) -0.003(3) -0.022(4)
C13 0.119(6) 0.068(4) 0.071(4) 0.023(3) -0.007(4) -0.022(4)
O5 0.411(19) 0.220(11) 0.104(6) 0.055(6) -0.069(9) -0.082(12)
C1 0.099(5) 0.128(6) 0.057(3) -0.018(4) 0.029(3) 0.011(4)
O12 0.167(7) 0.288(12) 0.095(5) -0.047(6) -0.016(5) 0.040(8)
O10 0.121(6) 0.310(13) 0.208(9) -0.154(9) 0.008(6) -0.056(7)
O9 0.123(6) 0.232(9) 0.161(7) -0.055(7) 0.035(5) 0.012(6)
O7 0.287(14) 0.234(12) 0.206(11) -0.081(9) -0.007(10) -0.124(11)
O8 0.34(2) 0.228(15) 0.37(2) 0.031(14) 0.125(16) 0.134(15)
O11 0.68(4) 0.117(8) 0.240(14) 0.009(8) 0.120(18) -0.017(14)
O2W 0.331(18) 0.31(2) 0.214(13) 0.032(12) -0.063(13) -0.006(15)
O3W 0.62(4) 0.280(18) 0.217(13) 0.044(14) 0.19(2) 0.10(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 N4 1.981(4) . ?
Cu1 N3 1.988(4) . ?
Cu1 N1 2.033(4) . ?
Cu1 N2 2.051(4) . ?
Cu1 N9 2.212(4) . ?
Cu2 N8 1.988(4) . ?
Cu2 N7 1.992(4) . ?
Cu2 N5 2.026(4) . ?
Cu2 N6 2.033(4) . ?
Cu2 N10 2.279(4) 1_565 ?
Cl2 O10 1.339(7) . ?
Cl2 O12 1.378(7) . ?
Cl2 O9 1.392(8) . ?
Cl2 O11 1.393(12) . ?
Cl1 O7 1.336(9) . ?
Cl1 O5 1.340(8) . ?
Cl1 O6 1.372(8) . ?
Cl1 O8 1.397(13) . ?
N9 C29 1.329(6) . ?
N9 C33 1.330(6) . ?
O2 N4 1.336(5) . ?
C22 C17 1.385(6) . ?
C22 C21 1.393(8) . ?
C6 N4 1.288(6) . ?
C6 C7 1.472(7) . ?
C6 C5 1.485(7) . ?
O3 N7 1.342(5) . ?
N10 C38 1.318(7) . ?
N10 C34 1.349(7) . ?
N10 Cu2 2.279(4) 1_545 ?
N2 C7 1.297(6) . ?
N2 C23 1.430(6) . ?
O4 N8 1.334(5) . ?
C11 N5 1.280(6) . ?
C11 C12 1.488(7) . ?
C11 C10 1.490(7) . ?
C24 C23 1.380(6) . ?
C24 C25 1.395(6) . ?
C37 C36 1.395(7) . ?
C37 C38 1.396(7) . ?
C30 C29 1.375(7) . ?
C30 C31 1.387(7) . ?
C19 C18 1.375(7) . ?
C19 C20 1.377(7) . ?
C19 N5 1.434(6) . ?
O1 N3 1.331(5) . ?
C31 C32 1.380(7) . ?
C31 C36 1.496(6) . ?
N3 C2 1.263(7) . ?
C18 C17 1.400(6) . ?
C33 C32 1.384(7) . ?
N1 C3 1.283(6) . ?
N1 C17 1.427(6) . ?
C23 C28 1.399(7) . ?
C36 C35 1.381(7) . ?
C7 C8 1.484(7) . ?
N6 C15 1.300(6) . ?
N6 C25 1.455(6) . ?
N7 C10 1.279(7) . ?
C3 C2 1.489(7) . ?
C3 C4 1.493(7) . ?
C15 C14 1.472(7) . ?
C15 C16 1.482(8) . ?
C25 C26 1.389(7) . ?
C14 N8 1.287(7) . ?
C14 C13 1.495(8) . ?
C35 C34 1.344(7) . ?
C10 C9 1.505(7) . ?
C2 C1 1.505(7) . ?
C20 C21 1.377(7) . ?
C28 C27 1.365(8) . ?
C26 C27 1.369(7) . ?
O1WA O1W 0.631(16) 2_656 ?
O1W O1WA 0.631(16) 2_646 ?
 
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
N4 Cu1 N3 92.28(17) . . ?
N4 Cu1 N1 166.81(15) . . ?
N3 Cu1 N1 78.86(16) . . ?
N4 Cu1 N2 79.05(15) . . ?
N3 Cu1 N2 158.98(15) . . ?
N1 Cu1 N2 105.89(15) . . ?
N4 Cu1 N9 95.69(15) . . ?
N3 Cu1 N9 100.24(16) . . ?
N1 Cu1 N9 95.50(14) . . ?
N2 Cu1 N9 99.65(15) . . ?
N8 Cu2 N7 92.36(18) . . ?
N8 Cu2 N5 168.44(17) . . ?
N7 Cu2 N5 79.07(16) . . ?
N8 Cu2 N6 78.67(16) . . ?
N7 Cu2 N6 162.06(17) . . ?
N5 Cu2 N6 107.34(15) . . ?
N8 Cu2 N10 88.66(18) . 1_565 ?
N7 Cu2 N10 95.54(17) . 1_565 ?
N5 Cu2 N10 99.80(16) . 1_565 ?
N6 Cu2 N10 99.71(16) . 1_565 ?
O10 Cl2 O12 116.5(7) . . ?
O10 Cl2 O9 106.2(6) . . ?
O12 Cl2 O9 113.3(6) . . ?
O10 Cl2 O11 106.8(12) . . ?
O12 Cl2 O11 101.6(8) . . ?
O9 Cl2 O11 112.5(10) . . ?
O7 Cl1 O5 111.7(8) . . ?
O7 Cl1 O6 108.3(8) . . ?
O5 Cl1 O6 115.2(8) . . ?
O7 Cl1 O8 101.1(11) . . ?
O5 Cl1 O8 116.8(11) . . ?
O6 Cl1 O8 102.5(9) . . ?
C29 N9 C33 117.3(4) . . ?
C29 N9 Cu1 118.9(3) . . ?
C33 N9 Cu1 123.4(3) . . ?
C17 C22 C21 119.7(5) . . ?
N4 C6 C7 113.6(4) . . ?
N4 C6 C5 122.7(5) . . ?
C7 C6 C5 123.6(5) . . ?
C38 N10 C34 116.1(4) . . ?
C38 N10 Cu2 116.4(3) . 1_545 ?
C34 N10 Cu2 116.6(3) . 1_545 ?
C7 N2 C23 119.1(4) . . ?
C7 N2 Cu1 113.2(3) . . ?
C23 N2 Cu1 127.6(3) . . ?
N5 C11 C12 125.5(4) . . ?
N5 C11 C10 116.0(4) . . ?
C12 C11 C10 118.4(4) . . ?
C6 N4 O2 119.6(4) . . ?
C6 N4 Cu1 117.5(3) . . ?
O2 N4 Cu1 122.7(3) . . ?
C23 C24 C25 118.8(4) . . ?
C36 C37 C38 117.5(5) . . ?
C29 C30 C31 119.0(5) . . ?
C18 C19 C20 121.0(4) . . ?
C18 C19 N5 119.2(4) . . ?
C20 C19 N5 119.8(4) . . ?
C32 C31 C30 117.3(4) . . ?
C32 C31 C36 123.2(4) . . ?
C30 C31 C36 119.5(4) . . ?
C2 N3 O1 118.5(5) . . ?
C2 N3 Cu1 117.5(4) . . ?
O1 N3 Cu1 124.0(3) . . ?
C19 C18 C17 119.2(4) . . ?
N9 C33 C32 122.7(4) . . ?
C11 N5 C19 120.2(4) . . ?
C11 N5 Cu2 114.4(3) . . ?
C19 N5 Cu2 125.4(3) . . ?
N9 C29 C30 123.9(5) . . ?
C3 N1 C17 120.4(4) . . ?
C3 N1 Cu1 114.1(3) . . ?
C17 N1 Cu1 125.3(3) . . ?
C24 C23 C28 120.2(4) . . ?
C24 C23 N2 119.7(4) . . ?
C28 C23 N2 120.1(4) . . ?
C35 C36 C37 117.1(4) . . ?
C35 C36 C31 121.7(4) . . ?
C37 C36 C31 121.2(4) . . ?
N2 C7 C6 116.4(4) . . ?
N2 C7 C8 123.8(5) . . ?
C6 C7 C8 119.8(4) . . ?
C15 N6 C25 117.6(4) . . ?
C15 N6 Cu2 114.0(3) . . ?
C25 N6 Cu2 127.9(3) . . ?
C10 N7 O3 119.0(4) . . ?
C10 N7 Cu2 117.2(3) . . ?
O3 N7 Cu2 123.7(3) . . ?
N1 C3 C2 115.6(4) . . ?
N1 C3 C4 126.3(5) . . ?
C2 C3 C4 118.1(5) . . ?
N6 C15 C14 116.0(4) . . ?
N6 C15 C16 125.6(5) . . ?
C14 C15 C16 118.3(5) . . ?
C22 C17 C18 120.0(4) . . ?
C22 C17 N1 119.1(4) . . ?
C18 C17 N1 120.9(4) . . ?
N10 C38 C37 124.7(5) . . ?
C26 C25 C24 120.6(4) . . ?
C26 C25 N6 120.2(4) . . ?
C24 C25 N6 119.2(4) . . ?
N8 C14 C15 112.8(4) . . ?
N8 C14 C13 122.3(5) . . ?
C15 C14 C13 124.7(5) . . ?
C31 C32 C33 119.9(4) . . ?
C34 C35 C36 120.9(5) . . ?
N7 C10 C11 113.3(4) . . ?
N7 C10 C9 123.8(5) . . ?
C11 C10 C9 122.9(5) . . ?
N3 C2 C3 113.8(4) . . ?
N3 C2 C1 123.5(6) . . ?
C3 C2 C1 122.7(5) . . ?
C14 N8 O4 119.0(4) . . ?
C14 N8 Cu2 117.7(3) . . ?
O4 N8 Cu2 122.5(3) . . ?
C19 C20 C21 120.0(5) . . ?
C27 C28 C23 119.9(5) . . ?
C27 C26 C25 119.5(5) . . ?
C35 C34 N10 123.3(5) . . ?
C20 C21 C22 120.0(5) . . ?
C28 C27 C26 121.0(5) . . ?
 
_diffrn_measured_fraction_theta_max    0.990
_diffrn_reflns_theta_full              28.33
_diffrn_measured_fraction_theta_full   0.990
_refine_diff_density_max    1.337
_refine_diff_density_min   -0.700
_refine_diff_density_rms    0.111