# Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2000
# CCDC Number: 186/2182
 
data_ic6902 
  
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C41 H62 Cl4 Cu2 N2 O7' 
_chemical_formula_weight          963.81 
_chemical_melting_point           ? 
_chemical_compound_source         ? 
  
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            Triclinic 
_symmetry_space_group_name_H-M    P-1 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
  
_cell_length_a                    10.1239(1) 
_cell_length_b                    11.1114(1) 
_cell_length_c                    20.6214(3) 
_cell_angle_alpha                 84.247(1) 
_cell_angle_beta                  85.490(1) 
_cell_angle_gamma                 80.884(1) 
_cell_volume                      2274.23(4) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     150(1) 
_cell_measurement_reflns_used     8192 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
  
_exptl_crystal_description        column 
_exptl_crystal_colour             blue-purple 
_exptl_crystal_size_max           0.40 
_exptl_crystal_size_mid           0.16 
_exptl_crystal_size_min           0.16 
_exptl_crystal_density_meas       not_measured 
_exptl_crystal_density_diffrn     1.407 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              1008 
_exptl_absorpt_coefficient_mu     1.218 
_exptl_absorpt_correction_type    ' empirical used sadabs' 
_exptl_absorpt_correction_T_min   0.6964 
_exptl_absorpt_correction_T_max   0.8312 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       150(1) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device        'Siemens SMART CCD' 
_diffrn_measurement_method        '\w scans' 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         0 
_diffrn_reflns_number             23989 
_diffrn_reflns_av_R_equivalents   0.0309 
_diffrn_reflns_av_sigmaI/netI     0.0353 
_diffrn_reflns_limit_h_min        -12 
_diffrn_reflns_limit_h_max        12 
_diffrn_reflns_limit_k_min        -13 
_diffrn_reflns_limit_k_max        13 
_diffrn_reflns_limit_l_min        -25 
_diffrn_reflns_limit_l_max        25 
_diffrn_reflns_theta_min          0.99 
_diffrn_reflns_theta_max          25.00 
_reflns_number_total              7868 
_reflns_number_observed           6531 
_reflns_observed_criterion        >2sigma(I) 
  
_computing_data_collection        'Siemens SMART' 
_computing_cell_refinement        'Siemens SAINT' 
_computing_data_reduction         'Siemens SAINT' 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     'Siemens SHELXTL' 
_computing_publication_material   'Siemens SHELXTL' 
  
_refine_special_details 
; 
 Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ 
 or flagged by the user for potential systematic errors.  Weighted R-factors 
 wR and all goodnesses 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 observed criterion 
 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.1263P)^2^+13.6820P] 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     ? 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.0083(11) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_number_reflns          7868 
_refine_ls_number_parameters      506 
_refine_ls_number_restraints      1 
_refine_ls_R_factor_all           0.0981 
_refine_ls_R_factor_obs           0.0828 
_refine_ls_wR_factor_all          0.2342 
_refine_ls_wR_factor_obs          0.2203 
_refine_ls_goodness_of_fit_all    1.010 
_refine_ls_goodness_of_fit_obs    1.046 
_refine_ls_restrained_S_all       1.010 
_refine_ls_restrained_S_obs       1.046 
_refine_ls_shift/esd_max          -0.035 
_refine_ls_shift/esd_mean         0.001 
  
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_thermal_displace_type 
 _atom_site_occupancy 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_group 
Cu1 Cu 0.55067(7) 0.62396(6) 0.43419(4) 0.0288(2) Uani 1 d . . 
Cu2 Cu 0.49250(6) 0.86098(6) 0.53731(4) 0.0296(2) Uani 1 d . . 
O1 O 0.4468(4) 0.7313(4) 0.4929(2) 0.0307(9) Uani 1 d . . 
O2 O 0.6477(4) 0.5157(4) 0.3745(2) 0.0349(10) Uani 1 d . . 
O3 O 0.5316(4) 0.9936(4) 0.5821(2) 0.0349(10) Uani 1 d . . 
O4 O 0.7426(5) 0.2011(4) 0.2352(2) 0.0433(11) Uani 1 d . . 
O5 O 0.4818(4) 1.2743(4) 0.7406(2) 0.0369(10) Uani 1 d . . 
O6 O 0.7224(4) 0.6633(4) 0.4537(2) 0.0354(10) Uani 1 d . . 
O7 O 0.6845(4) 0.8176(4) 0.5196(2) 0.0352(10) Uani 1 d . . 
N1 N 0.3815(5) 0.5708(5) 0.4244(3) 0.0318(11) Uani 1 d . . 
N2 N 0.3033(5) 0.8911(5) 0.5620(2) 0.0298(11) Uani 1 d . . 
C1 C 0.2686(6) 0.6385(7) 0.4611(4) 0.044(2) Uani 1 d . . 
H1A H 0.2421(6) 0.5872(7) 0.5006(4) 0.053 Uiso 1 calc R 1 
H1B H 0.1907(6) 0.6596(7) 0.4337(4) 0.053 Uiso 1 calc R 1 
C2 C 0.3096(12) 0.7523(12) 0.4803(6) 0.030(2) Uani 0.67 d P 1 
H2A H 0.3008(12) 0.8129(12) 0.4410(6) 0.036 Uiso 0.67 calc PR 1 
C2' C 0.3127(23) 0.7091(23) 0.5060(12) 0.028(5) Uani 0.33 d P 2 
H2'A H 0.3224(23) 0.6485(23) 0.5453(12) 0.033 Uiso 0.33 calc PR 2 
C3 C 0.2264(6) 0.8108(7) 0.5335(4) 0.045(2) Uani 1 d . . 
H3A H 0.1436(6) 0.8590(7) 0.5164(4) 0.054 Uiso 1 calc R 1 
H3B H 0.2004(6) 0.7476(7) 0.5673(4) 0.054 Uiso 1 calc R 1 
C4 C 0.3642(6) 0.4822(6) 0.3916(3) 0.0342(14) Uani 1 d . . 
H4A H 0.2760(6) 0.4625(6) 0.3931(3) 0.041 Uiso 1 calc R . 
C5 C 0.4645(6) 0.4115(5) 0.3534(3) 0.0314(13) Uani 1 d . . 
C6 C 0.4260(7) 0.3181(6) 0.3208(3) 0.0383(15) Uani 1 d . . 
H6A H 0.3352(7) 0.3048(6) 0.3263(3) 0.046 Uiso 1 calc R . 
C7 C 0.5132(7) 0.2460(6) 0.2817(3) 0.0379(15) Uani 1 d . . 
H7A H 0.4838(7) 0.1837(6) 0.2606(3) 0.045 Uiso 1 calc R . 
C8 C 0.6469(7) 0.2660(6) 0.2734(3) 0.0352(14) Uani 1 d . . 
C9 C 0.6898(6) 0.3563(6) 0.3053(3) 0.0351(14) Uani 1 d . . 
H9A H 0.7813(6) 0.3672(6) 0.2996(3) 0.042 Uiso 1 calc R . 
C10 C 0.6016(6) 0.4315(5) 0.3454(3) 0.0315(13) Uani 1 d . . 
C11 C 0.2456(6) 0.9677(6) 0.6012(3) 0.0326(13) Uani 1 d . . 
H11A H 0.1513(6) 0.9723(6) 0.6093(3) 0.039 Uiso 1 calc R . 
C12 C 0.3104(6) 1.0471(6) 0.6341(3) 0.0309(13) Uani 1 d . . 
C13 C 0.2306(6) 1.1215(6) 0.6791(3) 0.0351(14) Uani 1 d . . 
H13A H 0.1373(6) 1.1174(6) 0.6846(3) 0.042 Uiso 1 calc R . 
C14 C 0.2807(6) 1.1979(6) 0.7146(3) 0.0355(14) Uani 1 d . . 
H14A H 0.2242(6) 1.2462(6) 0.7443(3) 0.043 Uiso 1 calc R . 
C15 C 0.4195(6) 1.2037(6) 0.7063(3) 0.0323(13) Uani 1 d . . 
C16 C 0.5009(6) 1.1344(6) 0.6617(3) 0.0334(13) Uani 1 d . . 
H16A H 0.5937(6) 1.1407(6) 0.6564(3) 0.040 Uiso 1 calc R . 
C17 C 0.4495(6) 1.0553(5) 0.6244(3) 0.0305(13) Uani 1 d . . 
C18 C 0.6990(7) 0.1143(6) 0.1977(3) 0.040(2) Uani 1 d . . 
H18A H 0.6307(7) 0.1566(6) 0.1680(3) 0.048 Uiso 1 calc R . 
H18B H 0.6580(7) 0.0526(6) 0.2273(3) 0.048 Uiso 1 calc R . 
C19 C 0.8177(8) 0.0522(6) 0.1586(3) 0.044(2) Uani 1 d . . 
H19A H 0.8846(8) 0.0078(6) 0.1885(3) 0.053 Uiso 1 calc R . 
H19B H 0.8605(8) 0.1144(6) 0.1303(3) 0.053 Uiso 1 calc R . 
C20 C 0.7722(8) -0.0378(6) 0.1165(3) 0.044(2) Uani 1 d . . 
H20A H 0.7279(8) -0.0981(6) 0.1455(3) 0.053 Uiso 1 calc R . 
H20B H 0.7045(8) 0.0079(6) 0.0874(3) 0.053 Uiso 1 calc R . 
C21 C 0.8836(8) -0.1063(7) 0.0750(4) 0.051(2) Uani 1 d . . 
H21A H 0.9504(8) -0.1543(7) 0.1038(4) 0.062 Uiso 1 calc R . 
H21B H 0.9292(8) -0.0467(7) 0.0462(4) 0.062 Uiso 1 calc R . 
C22 C 0.8318(8) -0.1928(7) 0.0331(4) 0.054(2) Uani 1 d . . 
H22A H 0.7921(8) -0.2557(7) 0.0623(4) 0.065 Uiso 1 calc R . 
H22B H 0.7595(8) -0.1454(7) 0.0073(4) 0.065 Uiso 1 calc R . 
C23 C 0.9371(9) -0.2568(8) -0.0133(4) 0.057(2) Uani 1 d . . 
H23A H 1.0080(9) -0.3070(8) 0.0124(4) 0.068 Uiso 1 calc R . 
H23B H 0.9790(9) -0.1944(8) -0.0419(4) 0.068 Uiso 1 calc R . 
C24 C 0.8807(9) -0.3384(8) -0.0555(4) 0.062(2) Uani 1 d . . 
H24A H 0.8113(9) -0.2878(8) -0.0820(4) 0.074 Uiso 1 calc R . 
H24B H 0.8369(9) -0.3995(8) -0.0269(4) 0.074 Uiso 1 calc R . 
C25 C 0.9871(10) -0.4051(9) -0.1010(5) 0.076(3) Uani 1 d . . 
H25A H 1.0561(10) -0.4559(9) -0.0745(5) 0.091 Uiso 1 calc R . 
H25B H 1.0314(10) -0.3438(9) -0.1293(5) 0.091 Uiso 1 calc R . 
C26 C 0.9317(15) -0.4872(13) -0.1444(7) 0.120(5) Uani 1 d D . 
H26A H 1.0073(15) -0.5398(13) -0.1660(7) 0.144 Uiso 0.67 calc PR 1 
H26B H 0.8766(15) -0.5411(13) -0.1169(7) 0.144 Uiso 0.67 calc PR 1 
H26C H 0.8567(15) -0.5230(13) -0.1203(7) 0.144 Uiso 0.33 d PR 2 
H26D H 0.8939(15) -0.4333(13) -0.1818(7) 0.144 Uiso 0.33 d PR 2 
C27 C 0.8487(23) -0.4139(24) -0.1951(10) 0.145(11) Uani 0.67 d P 1 
H27A H 0.8150(23) -0.4690(24) -0.2219(10) 0.218 Uiso 0.67 calc PR 1 
H27B H 0.9035(23) -0.3615(24) -0.2229(10) 0.218 Uiso 0.67 calc PR 1 
H27C H 0.7729(23) -0.3628(24) -0.1739(10) 0.218 Uiso 0.67 calc PR 1 
C27' C 1.0424(46) -0.5752(42) -0.1757(23) 0.186(30) Uani 0.33 d PD 2 
H27D H 1.0033(46) -0.6260(42) -0.2029(23) 0.278 Uiso 0.33 calc PR 2 
H27E H 1.0911(46) -0.6277(42) -0.1415(23) 0.278 Uiso 0.33 calc PR 2 
H27F H 1.1044(46) -0.5289(42) -0.2028(23) 0.278 Uiso 0.33 calc PR 2 
C28 C 0.3978(7) 1.3484(6) 0.7861(3) 0.0357(14) Uani 1 d . . 
H28A H 0.3552(7) 1.2951(6) 0.8201(3) 0.043 Uiso 1 calc R . 
H28B H 0.3261(7) 1.4027(6) 0.7628(3) 0.043 Uiso 1 calc R . 
C29 C 0.4820(7) 1.4242(6) 0.8173(3) 0.0363(14) Uani 1 d . . 
H29A H 0.5230(7) 1.4790(6) 0.7835(3) 0.044 Uiso 1 calc R . 
H29B H 0.5549(7) 1.3701(6) 0.8399(3) 0.044 Uiso 1 calc R . 
C30 C 0.3919(7) 1.5002(6) 0.8666(3) 0.041(2) Uani 1 d . . 
H30A H 0.3193(7) 1.5529(6) 0.8431(3) 0.050 Uiso 1 calc R . 
H30B H 0.3497(7) 1.4438(6) 0.8991(3) 0.050 Uiso 1 calc R . 
C31 C 0.4637(7) 1.5808(6) 0.9028(3) 0.0399(15) Uani 1 d . . 
H31A H 0.5032(7) 1.6402(6) 0.8710(3) 0.048 Uiso 1 calc R . 
H31B H 0.5375(7) 1.5295(6) 0.9260(3) 0.048 Uiso 1 calc R . 
C32 C 0.3672(7) 1.6499(7) 0.9518(3) 0.042(2) Uani 1 d . . 
H32A H 0.3291(7) 1.5896(7) 0.9835(3) 0.051 Uiso 1 calc R . 
H32B H 0.2923(7) 1.6985(7) 0.9282(3) 0.051 Uiso 1 calc R . 
C33 C 0.4301(7) 1.7355(6) 0.9896(3) 0.042(2) Uani 1 d . . 
H33A H 0.4676(7) 1.7968(6) 0.9582(3) 0.050 Uiso 1 calc R . 
H33B H 0.5049(7) 1.6875(6) 1.0135(3) 0.050 Uiso 1 calc R . 
C34 C 0.3290(8) 1.8018(7) 1.0381(3) 0.046(2) Uani 1 d . . 
H34A H 0.2537(8) 1.8484(7) 1.0139(3) 0.055 Uiso 1 calc R . 
H34B H 0.2922(8) 1.7400(7) 1.0693(3) 0.055 Uiso 1 calc R . 
C35 C 0.3872(8) 1.8896(7) 1.0765(3) 0.047(2) Uani 1 d . . 
H35A H 0.4632(8) 1.8434(7) 1.1003(3) 0.056 Uiso 1 calc R . 
H35B H 0.4226(8) 1.9524(7) 1.0454(3) 0.056 Uiso 1 calc R . 
C36 C 0.2857(10) 1.9533(9) 1.1252(4) 0.063(2) Uani 1 d . . 
H36A H 0.2480(10) 1.8906(9) 1.1555(4) 0.075 Uiso 1 calc R . 
H36B H 0.2112(10) 2.0020(9) 1.1014(4) 0.075 Uiso 1 calc R . 
C37 C 0.3464(11) 2.0375(9) 1.1649(4) 0.074(3) Uani 1 d . . 
H37A H 0.2771(11) 2.0760(9) 1.1953(4) 0.110 Uiso 1 calc R . 
H37B H 0.3821(11) 2.1009(9) 1.1352(4) 0.110 Uiso 1 calc R . 
H37C H 0.4190(11) 1.9895(9) 1.1894(4) 0.110 Uiso 1 calc R . 
C38 C 0.7585(6) 0.7432(6) 0.4851(3) 0.0322(13) Uani 1 d . . 
C39 C 0.9061(6) 0.7482(7) 0.4815(4) 0.043(2) Uani 1 d . . 
H39A H 0.9532(6) 0.6866(7) 0.4535(4) 0.065 Uiso 1 calc R . 
H39B H 0.9390(6) 0.7315(7) 0.5254(4) 0.065 Uiso 1 calc R . 
H39C H 0.9226(6) 0.8297(7) 0.4632(4) 0.065 Uiso 1 calc R . 
C40 C 1.0591(12) -0.5409(11) -0.3373(6) 0.216(4) Uiso 0.50 d P 1 
H40A H 1.0745(12) -0.5001(11) -0.2987(6) 0.259 Uiso 0.50 calc PR 1 
H40B H 1.1461(12) -0.5875(11) -0.3520(6) 0.259 Uiso 0.50 calc PR 1 
C41 C 0.8685(8) -0.9462(7) -0.3415(4) 0.142(2) Uiso 0.50 d P 1 
H41A H 0.7991(8) -0.9451(7) -0.3049(4) 0.170 Uiso 0.50 calc PR 1 
H41B H 0.9496(8) -0.9966(7) -0.3239(4) 0.170 Uiso 0.50 calc PR 1 
Cl1 Cl 1.0195(8) -0.4498(8) -0.3872(4) 0.119(2) Uiso 0.50 d P 1 
Cl2 Cl 0.9288(11) -0.6647(10) -0.3080(5) 0.191(4) Uiso 0.50 d P 1 
Cl3 Cl 0.9002(13) -0.8267(12) -0.3477(6) 0.184(4) Uiso 0.50 d P 1 
Cl4 Cl 0.8180(10) -1.0358(9) -0.3929(5) 0.146(3) Uiso 0.50 d P 1 
C40' C 0.9288(11) -0.6647(10) -0.3080(5) 0.191(4) Uiso 0.50 d P 2 
H40C H 0.8477(16) -0.6039(14) -0.3159(8) 0.229(4) Uiso 0.50 calc PR 2 
H40D H 0.9451(16) -0.7053(14) -0.3491(8) 0.229 Uiso 0.50 calc PR 2 
C41' C 0.8292(16) -1.1048(14) -0.3458(8) 0.151(4) Uiso 0.50 d P 2 
H41C H 0.7490(16) -1.1127(14) -0.3159(8) 0.182 Uiso 0.50 calc PR 2 
H41D H 0.8018(16) -1.1083(14) -0.3906(8) 0.182 Uiso 0.50 calc PR 2 
Cl1' Cl 1.0591(12) -0.5409(11) -0.3373(6) 0.216(4) Uiso 0.50 d P 2 
Cl2' Cl 0.8326(28) -0.7823(24) -0.2659(14) 0.367(13) Uiso 0.50 d P 2 
Cl3' Cl 0.8685(8) -0.9462(7) -0.3415(4) 0.142(2) Uiso 0.50 d P 2 
Cl4' Cl 0.9186(9) -1.2055(8) -0.3327(4) 0.130(3) Uiso 0.50 d P 2 
  
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 0.0194(4) 0.0308(4) 0.0387(4) -0.0111(3) -0.0017(3) -0.0066(3) 
Cu2 0.0189(4) 0.0334(4) 0.0393(5) -0.0123(3) 0.0005(3) -0.0085(3) 
O1 0.017(2) 0.035(2) 0.043(2) -0.011(2) -0.001(2) -0.008(2) 
O2 0.025(2) 0.035(2) 0.048(3) -0.017(2) 0.001(2) -0.010(2) 
O3 0.025(2) 0.039(2) 0.045(3) -0.018(2) 0.007(2) -0.012(2) 
O4 0.043(3) 0.043(3) 0.048(3) -0.021(2) 0.007(2) -0.011(2) 
O5 0.034(2) 0.039(2) 0.041(2) -0.017(2) -0.005(2) -0.007(2) 
O6 0.023(2) 0.038(2) 0.049(3) -0.017(2) -0.001(2) -0.008(2) 
O7 0.022(2) 0.042(2) 0.046(3) -0.015(2) -0.002(2) -0.010(2) 
N1 0.024(2) 0.035(3) 0.038(3) -0.009(2) -0.002(2) -0.007(2) 
N2 0.021(2) 0.034(3) 0.037(3) -0.010(2) -0.002(2) -0.010(2) 
C1 0.020(3) 0.054(4) 0.063(5) -0.029(4) 0.000(3) -0.011(3) 
C2 0.022(5) 0.036(7) 0.035(7) -0.004(5) -0.001(5) -0.011(5) 
C2' 0.024(10) 0.035(14) 0.025(13) 0.000(9) 0.005(9) -0.014(10) 
C3 0.024(3) 0.054(4) 0.062(5) -0.030(4) -0.001(3) -0.010(3) 
C4 0.024(3) 0.041(4) 0.041(3) -0.008(3) -0.008(3) -0.011(3) 
C5 0.028(3) 0.031(3) 0.038(3) -0.007(3) -0.002(2) -0.011(2) 
C6 0.034(3) 0.043(4) 0.042(4) -0.011(3) -0.005(3) -0.013(3) 
C7 0.043(4) 0.037(3) 0.038(3) -0.012(3) 0.000(3) -0.016(3) 
C8 0.039(4) 0.033(3) 0.035(3) -0.009(3) 0.001(3) -0.008(3) 
C9 0.033(3) 0.036(3) 0.038(3) -0.007(3) 0.001(3) -0.011(3) 
C10 0.033(3) 0.030(3) 0.032(3) -0.004(2) -0.002(2) -0.005(2) 
C11 0.022(3) 0.039(3) 0.039(3) -0.010(3) -0.001(2) -0.008(2) 
C12 0.027(3) 0.035(3) 0.031(3) -0.005(3) 0.000(2) -0.006(2) 
C13 0.026(3) 0.045(4) 0.036(3) -0.010(3) 0.001(3) -0.009(3) 
C14 0.036(3) 0.036(3) 0.035(3) -0.013(3) -0.001(3) -0.002(3) 
C15 0.035(3) 0.033(3) 0.031(3) -0.003(3) -0.005(3) -0.007(3) 
C16 0.025(3) 0.040(3) 0.037(3) -0.006(3) -0.003(2) -0.007(3) 
C17 0.026(3) 0.032(3) 0.036(3) -0.005(3) -0.001(2) -0.007(2) 
C18 0.048(4) 0.037(3) 0.038(4) -0.013(3) 0.003(3) -0.013(3) 
C19 0.053(4) 0.042(4) 0.041(4) -0.013(3) 0.005(3) -0.018(3) 
C20 0.056(4) 0.044(4) 0.034(3) -0.014(3) 0.010(3) -0.016(3) 
C21 0.061(5) 0.050(4) 0.048(4) -0.018(3) 0.008(4) -0.018(4) 
C22 0.060(5) 0.058(5) 0.048(4) -0.023(4) 0.007(4) -0.020(4) 
C23 0.059(5) 0.060(5) 0.055(5) -0.025(4) 0.008(4) -0.012(4) 
C24 0.067(5) 0.065(5) 0.057(5) -0.030(4) 0.001(4) -0.011(4) 
C25 0.079(6) 0.078(6) 0.074(6) -0.042(5) -0.006(5) -0.002(5) 
C26 0.119(10) 0.129(11) 0.118(10) -0.086(9) -0.036(8) 0.028(9) 
C27 0.121(17) 0.212(27) 0.097(14) -0.088(16) -0.040(13) 0.058(17) 
C27' 0.338(92) 0.116(37) 0.118(38) -0.061(31) -0.076(47) -0.021(46) 
C28 0.041(4) 0.035(3) 0.033(3) -0.012(3) 0.002(3) -0.008(3) 
C29 0.040(4) 0.036(3) 0.036(3) -0.008(3) -0.008(3) -0.010(3) 
C30 0.049(4) 0.044(4) 0.035(3) -0.011(3) -0.007(3) -0.014(3) 
C31 0.046(4) 0.041(4) 0.036(3) -0.007(3) -0.007(3) -0.011(3) 
C32 0.048(4) 0.049(4) 0.034(3) -0.009(3) -0.006(3) -0.014(3) 
C33 0.050(4) 0.045(4) 0.035(3) -0.009(3) -0.005(3) -0.016(3) 
C34 0.056(4) 0.049(4) 0.038(4) -0.013(3) -0.005(3) -0.015(3) 
C35 0.061(5) 0.049(4) 0.035(4) -0.012(3) -0.004(3) -0.018(4) 
C36 0.078(6) 0.073(6) 0.044(4) -0.024(4) 0.001(4) -0.024(5) 
C37 0.100(7) 0.077(6) 0.054(5) -0.032(5) 0.003(5) -0.030(5) 
C38 0.025(3) 0.036(3) 0.036(3) -0.007(3) 0.000(2) -0.003(2) 
C39 0.026(3) 0.057(4) 0.052(4) -0.021(3) -0.003(3) -0.011(3) 
  
_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 O2 1.913(4) . ? 
Cu1 O1 1.919(4) . ? 
Cu1 N1 1.929(5) . ? 
Cu1 O6 1.939(4) . ? 
Cu2 O1 1.917(4) . ? 
Cu2 O3 1.923(4) . ? 
Cu2 N2 1.928(5) . ? 
Cu2 O7 1.942(4) . ? 
O1 C2 1.412(12) . ? 
O1 C2' 1.42(2) . ? 
O2 C10 1.322(7) . ? 
O3 C17 1.322(7) . ? 
O4 C8 1.360(8) . ? 
O4 C18 1.436(8) . ? 
O5 C15 1.361(7) . ? 
O5 C28 1.444(7) . ? 
O6 C38 1.263(7) . ? 
O7 C38 1.261(7) . ? 
N1 C4 1.291(8) . ? 
N1 C1 1.466(8) . ? 
N2 C11 1.275(8) . ? 
N2 C3 1.465(8) . ? 
C1 C2' 1.41(2) . ? 
C1 C2 1.491(13) . ? 
C2 C3 1.469(14) . ? 
C2' C3 1.45(3) . ? 
C4 C5 1.420(9) . ? 
C5 C6 1.411(9) . ? 
C5 C10 1.434(9) . ? 
C6 C7 1.365(9) . ? 
C7 C8 1.402(9) . ? 
C8 C9 1.393(9) . ? 
C9 C10 1.403(9) . ? 
C11 C12 1.430(8) . ? 
C12 C17 1.422(8) . ? 
C12 C13 1.423(8) . ? 
C13 C14 1.354(9) . ? 
C14 C15 1.413(9) . ? 
C15 C16 1.393(9) . ? 
C16 C17 1.407(9) . ? 
C18 C19 1.505(10) . ? 
C19 C20 1.533(9) . ? 
C20 C21 1.513(10) . ? 
C21 C22 1.532(10) . ? 
C22 C23 1.513(10) . ? 
C23 C24 1.520(11) . ? 
C24 C25 1.522(12) . ? 
C25 C26 1.534(14) . ? 
C26 C27 1.49(2) . ? 
C26 C27' 1.51(3) . ? 
C28 C29 1.508(8) . ? 
C29 C30 1.537(9) . ? 
C30 C31 1.520(9) . ? 
C31 C32 1.526(9) . ? 
C32 C33 1.527(9) . ? 
C33 C34 1.530(10) . ? 
C34 C35 1.529(9) . ? 
C35 C36 1.522(11) . ? 
C36 C37 1.528(11) . ? 
C38 C39 1.500(8) . ? 
C40 Cl1 1.404(12) . ? 
C40 Cl2 2.068(15) . ? 
C41 Cl3 1.405(14) . ? 
C41 Cl4 1.683(12) . ? 
Cl2 Cl3 2.12(2) . ? 
C40' Cl2' 1.86(3) . ? 
C40' Cl1' 2.068(15) . ? 
C41' Cl4' 1.34(2) . ? 
C41' Cl3' 1.88(2) . ? 
  
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 
O2 Cu1 O1 177.7(2) . . ? 
O2 Cu1 N1 93.8(2) . . ? 
O1 Cu1 N1 84.0(2) . . ? 
O2 Cu1 O6 87.2(2) . . ? 
O1 Cu1 O6 95.1(2) . . ? 
N1 Cu1 O6 172.9(2) . . ? 
O1 Cu2 O3 177.9(2) . . ? 
O1 Cu2 N2 84.3(2) . . ? 
O3 Cu2 N2 93.7(2) . . ? 
O1 Cu2 O7 94.7(2) . . ? 
O3 Cu2 O7 87.3(2) . . ? 
N2 Cu2 O7 174.3(2) . . ? 
C2 O1 Cu2 111.0(5) . . ? 
C2' O1 Cu2 114.7(10) . . ? 
C2 O1 Cu1 111.9(6) . . ? 
C2' O1 Cu1 113.7(10) . . ? 
Cu2 O1 Cu1 131.6(2) . . ? 
C10 O2 Cu1 127.4(4) . . ? 
C17 O3 Cu2 126.0(4) . . ? 
C8 O4 C18 116.8(5) . . ? 
C15 O5 C28 116.6(5) . . ? 
C38 O6 Cu1 134.5(4) . . ? 
C38 O7 Cu2 135.2(4) . . ? 
C4 N1 C1 120.9(5) . . ? 
C4 N1 Cu1 125.7(4) . . ? 
C1 N1 Cu1 113.3(4) . . ? 
C11 N2 C3 120.5(5) . . ? 
C11 N2 Cu2 126.2(4) . . ? 
C3 N2 Cu2 113.3(4) . . ? 
C2' C1 N1 111.7(11) . . ? 
N1 C1 C2 109.0(6) . . ? 
O1 C2 C3 111.8(9) . . ? 
O1 C2 C1 110.0(9) . . ? 
C3 C2 C1 115.8(9) . . ? 
C1 C2' O1 114.3(16) . . ? 
C1 C2' C3 122.5(18) . . ? 
O1 C2' C3 112.6(16) . . ? 
C2' C3 N2 111.8(10) . . ? 
N2 C3 C2 108.8(6) . . ? 
N1 C4 C5 126.1(5) . . ? 
C6 C5 C4 117.8(5) . . ? 
C6 C5 C10 118.7(6) . . ? 
C4 C5 C10 123.5(5) . . ? 
C7 C6 C5 123.0(6) . . ? 
C6 C7 C8 118.5(6) . . ? 
O4 C8 C9 115.6(6) . . ? 
O4 C8 C7 123.9(6) . . ? 
C9 C8 C7 120.5(6) . . ? 
C8 C9 C10 121.8(6) . . ? 
O2 C10 C9 119.3(5) . . ? 
O2 C10 C5 123.2(5) . . ? 
C9 C10 C5 117.6(6) . . ? 
N2 C11 C12 125.7(5) . . ? 
C17 C12 C13 118.6(5) . . ? 
C17 C12 C11 123.7(5) . . ? 
C13 C12 C11 117.7(5) . . ? 
C14 C13 C12 123.4(6) . . ? 
C13 C14 C15 118.1(6) . . ? 
O5 C15 C16 116.2(5) . . ? 
O5 C15 C14 123.3(5) . . ? 
C16 C15 C14 120.4(6) . . ? 
C15 C16 C17 121.8(6) . . ? 
O3 C17 C16 118.8(5) . . ? 
O3 C17 C12 123.5(5) . . ? 
C16 C17 C12 117.7(5) . . ? 
O4 C18 C19 109.2(5) . . ? 
C18 C19 C20 109.9(6) . . ? 
C21 C20 C19 114.6(6) . . ? 
C20 C21 C22 112.3(7) . . ? 
C23 C22 C21 114.7(7) . . ? 
C22 C23 C24 113.0(7) . . ? 
C23 C24 C25 113.0(8) . . ? 
C24 C25 C26 113.7(9) . . ? 
C27 C26 C25 111.6(14) . . ? 
C27' C26 C25 111.8(21) . . ? 
O5 C28 C29 109.3(5) . . ? 
C28 C29 C30 108.7(5) . . ? 
C31 C30 C29 114.8(6) . . ? 
C30 C31 C32 111.0(6) . . ? 
C31 C32 C33 114.7(6) . . ? 
C32 C33 C34 112.3(6) . . ? 
C35 C34 C33 114.2(6) . . ? 
C36 C35 C34 113.5(7) . . ? 
C35 C36 C37 112.9(8) . . ? 
O7 C38 O6 127.2(5) . . ? 
O7 C38 C39 116.8(5) . . ? 
O6 C38 C39 116.1(5) . . ? 
Cl1 C40 Cl2 117.0(9) . . ? 
Cl3 C41 Cl4 134.6(9) . . ? 
C40 Cl2 Cl3 131.0(8) . . ? 
C41 Cl3 Cl2 152.2(10) . . ? 
Cl2' C40' Cl1' 167.8(12) . . ? 
Cl4' C41' Cl3' 122.4(11) . . ? 
  
_refine_diff_density_max    1.372 
_refine_diff_density_min   -1.722 
_refine_diff_density_rms    0.260