Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2002


data_global

_publ_requested_journal               ' Dalton Trans.'

_journal_coden_Cambridge             186

_publ_contact_author                 'Dr Jesus Sanmartin'
_publ_contact_author_address
;
Dr Jesus Sanmartin
Dpto. de Quimica Inorganica, Facultade de Quimica
Universidade de Santiago de Compostela
Santiago de Compostela
Galicia
E-15706
SPAIN
;

loop_
_publ_author_name
'Bermejo, M R'
'Costa-Filho, Antonio J.'
'Garcia-Deibe, A.'
'Nascimento, Otaciro R.'
'Sanmartin, Jesus'

_publ_section_title
;
ENTER SECTION TITLE
;


data_C36 H38 Cu3 N4 O10 at 100 K

_database_code_CSD	153196


_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
'C36 H38 Cu3 N4 O10' 
_chemical_formula_weight          877.32 

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           'Monoclinic'
_symmetry_space_group_name_H-M   'C2/c (No.15)'

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' 
'-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                    17.126(3) 
_cell_length_b                    13.809(3) 
_cell_length_c                    15.151(3) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  109.934(4) 
_cell_angle_gamma                 90.00 
_cell_volume                      3368.4(11) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     100(2) 
_cell_measurement_reflns_used     976 
_cell_measurement_theta_min       2.93 
_cell_measurement_theta_max       29.64 

_exptl_crystal_description       'prism'
_exptl_crystal_colour            'dark green'
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.35
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.730 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1796 
_exptl_absorpt_coefficient_mu     1.945 
_exptl_absorpt_correction_type    'psi-scans' 
_exptl_absorpt_correction_T_min   '0.782715' 
_exptl_absorpt_correction_T_max   '1.000000' 
_exptl_absorpt_process_details    ? 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       100(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  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          '100 first frames' 
_diffrn_standards_interval_count  'end of measurement' 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             22274 
_diffrn_reflns_av_R_equivalents   0.0612 
_diffrn_reflns_av_sigmaI/netI     0.0490 
_diffrn_reflns_limit_h_min        -24 
_diffrn_reflns_limit_h_max        22 
_diffrn_reflns_limit_k_min        -18 
_diffrn_reflns_limit_k_max        19 
_diffrn_reflns_limit_l_min        -19 
_diffrn_reflns_limit_l_max        21 
_diffrn_reflns_theta_min          1.94 
_diffrn_reflns_theta_max          30.52 
_reflns_number_total              5122 
_reflns_number_gt                 3737 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection      'Bruker SMART'
_computing_cell_refinement      'Bruker SMART'
_computing_data_reduction       'Bruker SHELXTL'
_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^)+(0.0532P)^2^+4.5112P] 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_number_reflns          5122 
_refine_ls_number_parameters      262 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0623 
_refine_ls_R_factor_gt            0.0361 
_refine_ls_wR_factor_ref          0.1002 
_refine_ls_wR_factor_gt           0.0877 
_refine_ls_goodness_of_fit_ref    0.973 
_refine_ls_restrained_S_all       0.973 
_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 
Cu2 Cu 0.5000 0.18096(3) 0.2500 0.01906(10) Uani 1 2 d S . . 
Cu1 Cu 0.463774(15) -0.02439(2) 0.115356(19) 0.01666(9) Uani 1 1 d . . . 
N16 N 0.40846(12) -0.14986(14) 0.10250(13) 0.0185(4) Uani 1 1 d . . . 
O10 O 0.36793(9) 0.04922(11) 0.10733(11) 0.0179(3) Uani 1 1 d . . . 
O11 O 0.24628(10) 0.17858(12) 0.07383(13) 0.0224(4) Uani 1 1 d . . . 
H11 H 0.2012(18) 0.214(2) 0.049(2) 0.023(7) Uiso 1 1 d . . . 
N26 N 0.59115(12) 0.26872(15) 0.26302(16) 0.0266(5) Uani 1 1 d . A . 
O20 O 0.53242(9) 0.08698(12) 0.17647(11) 0.0184(3) Uani 1 1 d . . . 
O21 O 0.56297(10) -0.06796(13) 0.09558(12) 0.0225(4) Uani 1 1 d . . . 
C10 C 0.29226(13) 0.01572(16) 0.09139(15) 0.0159(4) Uani 1 1 d . . . 
C11 C 0.22582(13) 0.08319(17) 0.07543(15) 0.0176(4) Uani 1 1 d . . . 
C12 C 0.14579(14) 0.05229(18) 0.06157(16) 0.0209(5) Uani 1 1 d . . . 
H12 H 0.1030 0.0988 0.0534 0.025 Uiso 1 1 calc R . . 
C13 C 0.12680(14) -0.04658(18) 0.05938(17) 0.0230(5) Uani 1 1 d . . . 
H13 H 0.0715 -0.0670 0.0498 0.028 Uiso 1 1 calc R . . 
C14 C 0.18837(14) -0.11318(17) 0.07117(16) 0.0200(5) Uani 1 1 d . . . 
H14 H 0.1755 -0.1802 0.0691 0.024 Uiso 1 1 calc R . . 
C15 C 0.27165(13) -0.08370(17) 0.08657(15) 0.0174(4) Uani 1 1 d . . . 
C16 C 0.33088(14) -0.15892(17) 0.09229(15) 0.0183(4) Uani 1 1 d . . . 
H16 H 0.3105 -0.2234 0.0880 0.022 Uiso 1 1 calc R . . 
C17 C 0.45707(14) -0.24002(18) 0.11271(17) 0.0226(5) Uani 1 1 d . . . 
H17A H 0.4867 -0.2402 0.0669 0.027 Uiso 1 1 calc R . . 
H17B H 0.4191 -0.2964 0.0992 0.027 Uiso 1 1 calc R . . 
C18 C 0.51985(14) -0.24861(17) 0.21203(17) 0.0216(5) Uani 1 1 d . . . 
H18A H 0.5595 -0.1939 0.2235 0.026 Uiso 1 1 calc R . . 
H18B H 0.5518 -0.3093 0.2168 0.026 Uiso 1 1 calc R . . 
C20 C 0.60812(13) 0.08245(18) 0.16894(16) 0.0190(4) Uani 1 1 d . . . 
C21 C 0.62457(14) -0.00234(18) 0.12657(16) 0.0202(5) Uani 1 1 d . . . 
C22 C 0.70243(14) -0.0134(2) 0.11838(17) 0.0242(5) Uani 1 1 d . . . 
H22 H 0.7147 -0.0704 0.0906 0.029 Uiso 1 1 calc R . . 
C23 C 0.76292(15) 0.0586(2) 0.15058(19) 0.0284(6) Uani 1 1 d . . . 
H23 H 0.8158 0.0502 0.1441 0.034 Uiso 1 1 calc R . . 
C24 C 0.74678(14) 0.1404(2) 0.19109(19) 0.0277(6) Uani 1 1 d . . . 
H24 H 0.7887 0.1885 0.2131 0.033 Uiso 1 1 calc R . . 
C25 C 0.66838(14) 0.15512(18) 0.20091(18) 0.0224(5) Uani 1 1 d . . . 
C26 C 0.65599(14) 0.24348(18) 0.24474(19) 0.0277(6) Uani 1 1 d . . . 
H26 H 0.7009 0.2881 0.2621 0.033 Uiso 1 1 calc R . . 
C27 C 0.5943(2) 0.3627(2) 0.3107(3) 0.0613(13) Uani 1 1 d . . . 
H27A H 0.5764 0.3529 0.3656 0.074 Uiso 0.531(7) 1 calc PR A 1 
H27B H 0.6526 0.3855 0.3343 0.074 Uiso 0.531(7) 1 calc PR A 1 
H27C H 0.6392 0.3564 0.3722 0.074 Uiso 0.469(7) 1 calc PR A 2 
H27D H 0.6144 0.4101 0.2742 0.074 Uiso 0.469(7) 1 calc PR A 2 
C28 C 0.5427(3) 0.4382(3) 0.2512(3) 0.0229(12) Uani 0.531(7) 1 d P . 1 
H28A H 0.5775 0.4755 0.2229 0.027 Uiso 0.531(7) 1 calc PR A 1 
H28B H 0.5251 0.4831 0.2918 0.027 Uiso 0.531(7) 1 calc PR A 1 
C28' C 0.5345(3) 0.4042(4) 0.3274(3) 0.0196(13) Uani 0.469(7) 1 d P . 2 
H28C H 0.5580 0.4616 0.3667 0.023 Uiso 0.469(7) 1 calc PR A 2 
H28D H 0.5156 0.3594 0.3670 0.023 Uiso 0.469(7) 1 calc PR A 2 
O1W O 0.10958(11) 0.28690(14) -0.00198(14) 0.0249(4) Uani 1 1 d . . . 
H1W H 0.094(2) 0.325(2) 0.029(2) 0.034(9) Uiso 1 1 d . . . 
H2W H 0.127(3) 0.320(3) -0.042(3) 0.074(15) 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 0.01029(13) 0.01663(14) 0.02257(15) -0.00144(10) 0.00498(10) 0.00072(10)
Cu2 0.01767(19) 0.01188(18) 0.0268(2) 0.000 0.00654(16) 0.000
N16 0.0155(8) 0.0179(9) 0.0201(9) -0.0023(7) 0.0036(7) 0.0006(7) 
O10 0.0115(7) 0.0181(8) 0.0232(8) 0.0014(6) 0.0046(6) 0.0008(6) 
O11 0.0144(7) 0.0188(8) 0.0326(9) 0.0040(7) 0.0060(7) 0.0026(6) 
N26 0.0173(9) 0.0136(9) 0.0388(12) -0.0014(8) -0.0036(9) -0.0002(7) 
O20 0.0103(7) 0.0197(8) 0.0252(8) -0.0007(6) 0.0059(6) -0.0016(6) 
O21 0.0137(7) 0.0269(9) 0.0270(9) -0.0043(7) 0.0071(6) 0.0012(7) 
C10 0.0122(9) 0.0202(10) 0.0150(10) 0.0024(8) 0.0041(8) 0.0001(8) 
C11 0.0166(10) 0.0189(10) 0.0167(10) 0.0014(8) 0.0050(8) 0.0002(8) 
C12 0.0139(10) 0.0247(11) 0.0238(11) 0.0017(9) 0.0059(9) 0.0021(9) 
C13 0.0145(10) 0.0274(12) 0.0271(12) 0.0008(10) 0.0073(9) -0.0033(9) 
C14 0.0184(10) 0.0201(11) 0.0206(11) 0.0000(9) 0.0054(9) -0.0036(9) 
C15 0.0144(10) 0.0205(10) 0.0165(10) 0.0009(8) 0.0043(8) -0.0004(8) 
C16 0.0180(10) 0.0174(10) 0.0176(10) -0.0009(8) 0.0034(8) -0.0016(8) 
C17 0.0172(10) 0.0194(11) 0.0282(12) -0.0074(9) 0.0038(9) 0.0003(9) 
C18 0.0148(10) 0.0153(10) 0.0321(12) -0.0019(9) 0.0048(9) 0.0011(8) 
C20 0.0112(9) 0.0255(12) 0.0196(10) 0.0075(9) 0.0046(8) 0.0010(8) 
C21 0.0152(10) 0.0256(11) 0.0192(10) 0.0056(9) 0.0051(8) 0.0026(9) 
C22 0.0152(10) 0.0364(14) 0.0217(11) 0.0077(10) 0.0074(9) 0.0066(10) 
C23 0.0131(10) 0.0437(15) 0.0295(13) 0.0159(12) 0.0086(9) 0.0047(10) 
C24 0.0119(10) 0.0352(14) 0.0337(13) 0.0153(11) 0.0049(9) -0.0031(10) 
C25 0.0135(10) 0.0241(11) 0.0273(12) 0.0108(10) 0.0038(9) -0.0022(9) 
C26 0.0141(10) 0.0190(11) 0.0416(15) 0.0111(10) -0.0016(10) -0.0038(9) 
C27 0.063(2) 0.0188(13) 0.059(2) -0.0160(14) -0.0348(18) 0.0086(14) 
C28 0.024(2) 0.016(2) 0.025(2) -0.0011(17) 0.0042(18) 0.0004(17) 
C28' 0.013(2) 0.018(2) 0.025(3) -0.0036(19) 0.0045(18) 0.0039(18) 
O1W 0.0232(9) 0.0212(9) 0.0336(10) 0.0038(8) 0.0140(8) 0.0046(7) 

_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 O10 1.8989(16) . ?
Cu1 O21 1.9195(16) . ? 
Cu1 N16 1.952(2) . ? 
Cu1 O20 1.9653(16) . ? 
Cu1 Cu1 3.8385(9) 2_655 ?
Cu1 Cu2 3.4241(6) . ?
Cu2 O20 1.9119(17) . ?
Cu2 O20 1.9119(17) 2_655 ? 
Cu2 N26 1.933(2) . ? 
Cu2 N26 1.933(2) 2_655 ? 
N16 C16 1.290(3) . ?
N16 C17 1.476(3) . ?
N16 N16 4.500(4) 2_655 ? 
O10 C10 1.319(3) . ?
O10 O10 5.081(3) 2_655 ?
O11 C11 1.365(3) . ?
O11 O11 8.508(4) 2_655 ? 
N26 C26 1.281(3) . ?
N26 C27 1.477(4) . ?
N26 N26 3.011(4) 2_655 ? 
O20 C20 1.341(3) . ? 
O20 O20 2.808(3) 2_655 ?
O21 C21 1.348(3) . ?
O21 O21 5.782(3) 2_655 ?
C10 C15 1.413(3) . ?
C10 C11 1.426(3) . ? 
C11 C12 1.381(3) . ? 
C12 C13 1.401(3) . ? 
C13 C14 1.364(3) . ? 
C14 C15 1.424(3) . ? 
C15 C16 1.434(3) . ? 
C17 C18 1.527(3) . ? 
C18 C18 1.523(5) 2_655 ? 
C20 C25 1.402(3) . ? 
C20 C21 1.409(4) . ? 
C21 C22 1.389(3) . ? 
C22 C23 1.398(4) . ? 
C23 C24 1.359(4) . ? 
C24 C25 1.415(3) . ? 
C25 C26 1.439(4) . ? 
C27 C28' 1.273(6) . ? 
C27 C28 1.461(5) . ? 
C28 C28' 1.521(6) 2_655 ? 
C28' C28 1.521(6) 2_655 ? 

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 Cu1 O21 161.70(7) . . ? 
O10 Cu1 N16 95.12(7) . . ? 
O21 Cu1 N16 97.55(8) . . ? 
O10 Cu1 O20 88.65(7) . . ? 
O21 Cu1 O20 84.25(7) . . ? 
N16 Cu1 O20 158.98(8) . . ? 
O20 Cu2 O20 94.50(10) . 2_655 ? 
O20 Cu2 N26 95.75(8) . . ? 
O20 Cu2 N26 138.69(8) 2_655 . ? 
O20 Cu2 N26 138.69(8) . 2_655 ? 
O20 Cu2 N26 95.75(8) 2_655 2_655 ? 
N26 Cu2 N26 102.32(12) . 2_655 ? 
C16 N16 C17 116.8(2) . . ? 
C16 N16 Cu1 122.88(16) . . ? 
C17 N16 Cu1 120.06(15) . . ? 
C10 O10 Cu1 126.73(15) . . ? 
C26 N26 C27 117.0(3) . . ? 
C26 N26 Cu2 122.47(17) . . ? 
C27 N26 Cu2 119.7(2) . . ? 
C20 O20 Cu2 124.23(15) . . ? 
C20 O20 Cu1 111.33(15) . . ? 
Cu2 O20 Cu1 124.04(8) . . ? 
C21 O21 Cu1 111.36(15) . . ? 
O10 C10 C15 124.3(2) . . ? 
O10 C10 C11 118.6(2) . . ? 
C15 C10 C11 117.08(19) . . ? 
O11 C11 C12 122.9(2) . . ? 
O11 C11 C10 116.02(19) . . ? 
C12 C11 C10 121.1(2) . . ? 
C11 C12 C13 121.0(2) . . ? 
C14 C13 C12 119.4(2) . . ? 
C13 C14 C15 121.0(2) . . ? 
C10 C15 C14 120.3(2) . . ? 
C10 C15 C16 122.8(2) . . ? 
C14 C15 C16 116.8(2) . . ? 
N16 C16 C15 128.0(2) . . ? 
N16 C17 C18 110.57(19) . . ? 
C17 C18 C18 113.5(2) . 2_655 ?
O20 C20 C25 123.8(2) . . ? 
O20 C20 C21 115.3(2) . . ? 
C25 C20 C21 120.9(2) . . ? 
O21 C21 C22 123.8(2) . . ? 
O21 C21 C20 117.6(2) . . ? 
C22 C21 C20 118.6(2) . . ? 
C21 C22 C23 120.7(3) . . ? 
C24 C23 C22 120.6(2) . . ? 
C23 C24 C25 120.9(2) . . ? 
C20 C25 C24 118.3(2) . . ? 
C20 C25 C26 124.0(2) . . ? 
C24 C25 C26 117.7(2) . . ? 
N26 C26 C25 127.3(2) . . ? 
C28' C27 C28 56.2(3) . . ? 
C28' C27 N26 126.5(4) . . ? 
C28 C27 N26 114.3(3) . . ? 
C27 C28 C28' 116.4(4) . 2_655 ? 
C27 C28' C28 121.7(4) . 2_655 ? 

loop_ 
_geom_torsion_atom_site_label_1 
_geom_torsion_atom_site_label_2 
_geom_torsion_atom_site_label_3 
_geom_torsion_atom_site_label_4 
_geom_torsion 
_geom_torsion_site_symmetry_1 
_geom_torsion_site_symmetry_2 
_geom_torsion_site_symmetry_3 
_geom_torsion_site_symmetry_4 
_geom_torsion_publ_flag 
O10 Cu1 N16 C16 0.27(19) . . . . ? 
O21 Cu1 N16 C16 -166.49(18) . . . . ? 
O20 Cu1 N16 C16 99.9(3) . . . . ? 
O10 Cu1 N16 C17 -174.24(17) . . . . ? 
O21 Cu1 N16 C17 19.00(18) . . . . ? 
O20 Cu1 N16 C17 -74.6(3) . . . . ? 
O21 Cu1 O10 C10 129.6(2) . . . . ? 
N16 Cu1 O10 C10 -4.08(18) . . . . ? 
O20 Cu1 O10 C10 -163.36(18) . . . . ? 
O20 Cu2 N26 C26 -15.3(2) . . . . ? 
O20 Cu2 N26 C26 88.3(2) 2_655 . . . ? 
N26 Cu2 N26 C26 -157.9(3) 2_655 . . . ? 
O20 Cu2 N26 C27 175.5(2) . . . . ? 
O20 Cu2 N26 C27 -81.0(2) 2_655 . . . ? 
N26 Cu2 N26 C27 32.88(18) 2_655 . . . ? 
O20 Cu2 O20 C20 -123.51(19) 2_655 . . . ? 
N26 Cu2 O20 C20 16.42(18) . . . . ? 
N26 Cu2 O20 C20 132.49(18) 2_655 . . . ? 
O20 Cu2 O20 Cu1 48.58(7) 2_655 . . . ? 
N26 Cu2 O20 Cu1 -171.49(10) . . . . ? 
N26 Cu2 O20 Cu1 -55.41(17) 2_655 . . . ? 
O10 Cu1 O20 C20 -158.70(15) . . . . ? 
O21 Cu1 O20 C20 4.41(14) . . . . ? 
N16 Cu1 O20 C20 100.5(2) . . . . ? 
O10 Cu1 O20 Cu2 28.32(10) . . . . ? 
O21 Cu1 O20 Cu2 -168.57(11) . . . . ? 
N16 Cu1 O20 Cu2 -72.5(2) . . . . ? 
O10 Cu1 O21 C21 64.4(3) . . . . ? 
N16 Cu1 O21 C21 -162.20(15) . . . . ? 
O20 Cu1 O21 C21 -3.29(15) . . . . ? 
Cu1 O10 C10 C15 6.5(3) . . . . ? 
Cu1 O10 C10 C11 -171.79(15) . . . . ? 
O10 C10 C11 O11 2.9(3) . . . . ? 
C15 C10 C11 O11 -175.52(19) . . . . ? 
O10 C10 C11 C12 -177.8(2) . . . . ? 
C15 C10 C11 C12 3.8(3) . . . . ? 
O11 C11 C12 C13 177.0(2) . . . . ? 
C10 C11 C12 C13 -2.3(4) . . . . ? 
C11 C12 C13 C14 0.0(4) . . . . ? 
C12 C13 C14 C15 0.6(4) . . . . ? 
O10 C10 C15 C14 178.5(2) . . . . ? 
C11 C10 C15 C14 -3.1(3) . . . . ? 
O10 C10 C15 C16 -4.4(3) . . . . ? 
C11 C10 C15 C16 173.9(2) . . . . ? 
C13 C14 C15 C10 1.0(3) . . . . ? 
C13 C14 C15 C16 -176.2(2) . . . . ? 
C17 N16 C16 C15 176.0(2) . . . . ? 
Cu1 N16 C16 C15 1.3(3) . . . . ? 
C10 C15 C16 N16 0.2(4) . . . . ? 
C14 C15 C16 N16 177.4(2) . . . . ? 
C16 N16 C17 C18 -111.2(2) . . . . ? 
Cu1 N16 C17 C18 63.6(2) . . . . ? 
N16 C17 C18 C18 59.0(2) . . . 2_655 ? 
Cu2 O20 C20 C25 -11.1(3) . . . . ? 
Cu1 O20 C20 C25 175.92(18) . . . . ? 
Cu2 O20 C20 C21 168.33(15) . . . . ? 
Cu1 O20 C20 C21 -4.6(2) . . . . ? 
Cu1 O21 C21 C22 -177.77(19) . . . . ? 
Cu1 O21 C21 C20 1.7(3) . . . . ? 
O20 C20 C21 O21 2.1(3) . . . . ? 
C25 C20 C21 O21 -178.5(2) . . . . ? 
O20 C20 C21 C22 -178.4(2) . . . . ? 
C25 C20 C21 C22 1.0(3) . . . . ? 
O21 C21 C22 C23 178.8(2) . . . . ? 
C20 C21 C22 C23 -0.7(4) . . . . ? 
C21 C22 C23 C24 0.4(4) . . . . ? 
C22 C23 C24 C25 -0.5(4) . . . . ? 
O20 C20 C25 C24 178.3(2) . . . . ? 
C21 C20 C25 C24 -1.1(3) . . . . ? 
O20 C20 C25 C26 -0.6(4) . . . . ? 
C21 C20 C25 C26 180.0(2) . . . . ? 
C23 C24 C25 C20 0.8(4) . . . . ? 
C23 C24 C25 C26 179.8(2) . . . . ? 
C27 N26 C26 C25 178.6(3) . . . . ? 
Cu2 N26 C26 C25 9.1(4) . . . . ? 
C20 C25 C26 N26 1.6(4) . . . . ? 
C24 C25 C26 N26 -177.4(3) . . . . ? 
C26 N26 C27 C28' 173.5(4) . . . . ? 
Cu2 N26 C27 C28' -16.7(5) . . . . ? 
C26 N26 C27 C28 108.7(4) . . . . ? 
Cu2 N26 C27 C28 -81.5(4) . . . . ? 
C28' C27 C28 C28' -89.9(5) . . . 2_655 ? 
N26 C27 C28 C28' 29.0(6) . . . 2_655 ? 
C28 C27 C28' C28 33.2(4) . . . 2_655 ? 
N26 C27 C28' C28 -63.7(7) . . . 2_655 ? 
C17 C18 C18 C17 -170.3(3) . . 2_655 2_655 ? 
C27 C28 C28' C27 65.2(7) . . 2_655 2_655 ? 
N16 C17 C18 C18 59.0(2) . . . 2_655 ? 
N26 C27 C28 C28' 29.0(6) . . . 2_655 ? 
N26 C27 C28' C28 -63.7(7) . . . 2_655 ? 

_diffrn_measured_fraction_theta_max    0.994 
_diffrn_reflns_theta_full              30.52 
_diffrn_measured_fraction_theta_full   0.994 
_refine_diff_density_max    0.938 
_refine_diff_density_min   -0.502 
_refine_diff_density_rms    0.101 


#====END


data_C36 H38 Cu3 N4 O10 at 293 K

_database_code_CSD	153197


_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
'C36 H38 Cu3 N4 O10' 
_chemical_formula_weight          877.32 

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           'Monoclinic'
_symmetry_space_group_name_H-M   'C2/c'

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' 
'-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                    17.171(3) 
_cell_length_b                    13.918(3) 
_cell_length_c                    15.373(3) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  110.026(5) 
_cell_angle_gamma                 90.00 
_cell_volume                      3451.6(12) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     976 
_cell_measurement_theta_min       2.93 
_cell_measurement_theta_max       29.64 

_exptl_crystal_description       'prism'
_exptl_crystal_colour            'dark green'
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.35
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.688 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1796 
_exptl_absorpt_coefficient_mu     1.898 
_exptl_absorpt_correction_type    'psi-scans' 
_exptl_absorpt_correction_T_min   '0.782715' 
_exptl_absorpt_correction_T_max   '1.000000' 
_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   graphite 
_diffrn_measurement_device_type   ? 
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          '100 first frames' 
_diffrn_standards_interval_count  'end of measurement' 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             22891 
_diffrn_reflns_av_R_equivalents   0.0754 
_diffrn_reflns_av_sigmaI/netI     0.0694 
_diffrn_reflns_limit_h_min        -22 
_diffrn_reflns_limit_h_max        24 
_diffrn_reflns_limit_k_min        -18 
_diffrn_reflns_limit_k_max        19 
_diffrn_reflns_limit_l_min        -21 
_diffrn_reflns_limit_l_max        19 
_diffrn_reflns_theta_min          1.93 
_diffrn_reflns_theta_max          30.59 
_reflns_number_total              5268 
_reflns_number_gt                 2968 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        'Bruker SMART'
_computing_cell_refinement        'Bruker SMART'
_computing_data_reduction         'Bruker SHELXTL'
_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^)+(0.0570P)^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_number_reflns          5268 
_refine_ls_number_parameters      272 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1019 
_refine_ls_R_factor_gt            0.0397 
_refine_ls_wR_factor_ref          0.1188 
_refine_ls_wR_factor_gt           0.0928 
_refine_ls_goodness_of_fit_ref    1.008 
_refine_ls_restrained_S_all       1.008 
_refine_ls_shift/su_max           0.003 
_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 -0.036275(19) -0.02385(3) 0.11635(3) 0.03503(12) Uani 1 1 d . . . 
Cu2 Cu 0.0000 0.17942(3) 0.2500 0.03664(15) Uani 1 2 d S . . 
O10 O -0.13210(11) 0.04902(14) 0.10700(14) 0.0356(5) Uani 1 1 d . . . 
O11 O -0.25330(13) 0.17725(16) 0.07345(17) 0.0456(5) Uani 1 1 d . . . 
H11 H -0.298(2) 0.210(3) 0.050(2) 0.055(11) Uiso 1 1 d . . . 
O20 O 0.03200(10) 0.08665(14) 0.17678(14) 0.0349(4) Uani 1 1 d . . . 
O21 O 0.06295(12) -0.06683(16) 0.09735(15) 0.0438(5) Uani 1 1 d . . . 
N16 N -0.09158(14) -0.14848(17) 0.10388(17) 0.0374(6) Uani 1 1 d . . . 
N26 N 0.09095(14) 0.26676(17) 0.26272(18) 0.0417(6) Uani 1 1 d . . . 
C10 C -0.20770(16) 0.0159(2) 0.09068(18) 0.0310(6) Uani 1 1 d . . . 
C11 C -0.27388(16) 0.0831(2) 0.07434(19) 0.0342(6) Uani 1 1 d . . . 
C12 C -0.35358(17) 0.0523(2) 0.0597(2) 0.0435(7) Uani 1 1 d . . . 
H12 H -0.3956 0.0973 0.0513 0.052 Uiso 1 1 calc R . . 
C13 C -0.37219(18) -0.0461(3) 0.0574(2) 0.0481(8) Uani 1 1 d . . . 
H13 H -0.4263 -0.0661 0.0472 0.058 Uiso 1 1 calc R . . 
C14 C -0.31126(18) -0.1116(2) 0.0701(2) 0.0406(7) Uani 1 1 d . . . 
H14 H -0.3240 -0.1767 0.0683 0.049 Uiso 1 1 calc R . . 
C15 C -0.22795(16) -0.0830(2) 0.08633(19) 0.0338(6) Uani 1 1 d . . . 
C16 C -0.16885(18) -0.1568(2) 0.09316(19) 0.0374(7) Uani 1 1 d . . . 
H16 H -0.1888 -0.2193 0.0894 0.045 Uiso 1 1 calc R . . 
C17 C -0.04259(18) -0.2378(2) 0.1149(2) 0.0458(8) Uani 1 1 d . . . 
H17A H -0.0132 -0.2379 0.0711 0.055 Uiso 1 1 calc R . . 
H17B H -0.0796 -0.2928 0.1015 0.055 Uiso 1 1 calc R . . 
C18 C 0.01922(18) -0.2463(2) 0.2128(2) 0.0472(8) Uani 1 1 d . . . 
H18A H 0.0505 -0.3053 0.2174 0.057 Uiso 1 1 calc R . . 
H18B H 0.0580 -0.1932 0.2239 0.057 Uiso 1 1 calc R . . 
C20 C 0.10790(16) 0.0823(2) 0.16939(19) 0.0327(6) Uani 1 1 d . . . 
C21 C 0.12390(17) -0.0016(2) 0.1277(2) 0.0364(7) Uani 1 1 d . . . 
C22 C 0.20164(18) -0.0122(3) 0.1195(2) 0.0434(7) Uani 1 1 d . . . 
H22 H 0.2138 -0.0675 0.0927 0.052 Uiso 1 1 calc R . . 
C23 C 0.26131(18) 0.0593(3) 0.1509(2) 0.0508(9) Uani 1 1 d . . . 
H23 H 0.3128 0.0514 0.1444 0.061 Uiso 1 1 calc R . . 
C24 C 0.24560(18) 0.1400(3) 0.1908(2) 0.0481(8) Uani 1 1 d . . . 
H24 H 0.2867 0.1865 0.2121 0.058 Uiso 1 1 calc R . . 
C25 C 0.16765(16) 0.1547(2) 0.2007(2) 0.0375(7) Uani 1 1 d . . . 
C26 C 0.15515(17) 0.2420(2) 0.2438(2) 0.0426(8) Uani 1 1 d . . . 
H26 H 0.1988 0.2856 0.2600 0.051 Uiso 1 1 calc R . . 
C27 C 0.0873(14) 0.3571(12) 0.3195(13) 0.043(3) Uani 0.54(4) 1 d P . . 
H27A H 0.0575 0.3432 0.3615 0.052 Uiso 0.54(4) 1 calc PR . . 
H27B H 0.1428 0.3780 0.3558 0.052 Uiso 0.54(4) 1 calc PR . . 
C27' C 0.1027(14) 0.3654(16) 0.295(2) 0.049(4) Uani 0.46(4) 1 d P . . 
H27C H 0.1062 0.4061 0.2449 0.059 Uiso 0.46(4) 1 calc PR . . 
H27D H 0.1550 0.3704 0.3456 0.059 Uiso 0.46(4) 1 calc PR . . 
C28 C 0.0426(4) 0.4351(4) 0.2511(5) 0.051(2) Uani 0.558(9) 1 d P . . 
H28A H 0.0809 0.4618 0.2236 0.061 Uiso 0.558(9) 1 calc PR . . 
H28B H 0.0273 0.4863 0.2850 0.061 Uiso 0.558(9) 1 calc PR . . 
C28' C 0.0349(4) 0.4016(5) 0.3261(5) 0.043(2) Uani 0.442(9) 1 d P . . 
H28C H 0.0561 0.4547 0.3685 0.051 Uiso 0.442(9) 1 calc PR . . 
H28D H 0.0194 0.3509 0.3603 0.051 Uiso 0.442(9) 1 calc PR . . 
O1W O -0.39001(16) 0.28787(18) -0.0001(2) 0.0529(6) Uani 1 1 d . . . 
H1W H -0.412(2) 0.324(2) 0.027(2) 0.040(10) Uiso 1 1 d . . . 
H2W H -0.374(3) 0.313(4) -0.051(4) 0.14(2) 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 0.02318(17) 0.0310(2) 0.0497(2) -0.00581(16) 0.01089(15) 0.00010(14) 
Cu2 0.0329(3) 0.0229(2) 0.0577(3) 0.000 0.0200(2) 0.000 
O10 0.0229(9) 0.0332(10) 0.0490(12) -0.0009(9) 0.0101(8) 0.0000(8) 
O11 0.0319(11) 0.0373(12) 0.0647(15) 0.0053(11) 0.0126(10) 0.0052(9) 
O20 0.0217(9) 0.0335(10) 0.0509(12) -0.0058(9) 0.0144(8) -0.0024(8) 
O21 0.0286(10) 0.0430(12) 0.0606(14) -0.0140(11) 0.0163(10) 0.0018(9) 
N16 0.0289(12) 0.0336(13) 0.0448(14) -0.0057(11) 0.0060(10) -0.0012(10) 
N26 0.0324(12) 0.0261(12) 0.0581(16) -0.0015(11) 0.0045(11) -0.0028(10) 
C10 0.0260(12) 0.0387(15) 0.0280(13) 0.0037(12) 0.0089(10) 0.0014(11) 
C11 0.0291(13) 0.0385(16) 0.0346(15) 0.0044(12) 0.0104(12) 0.0007(12) 
C12 0.0280(14) 0.053(2) 0.0487(19) 0.0053(15) 0.0120(13) 0.0039(13) 
C13 0.0275(14) 0.059(2) 0.057(2) 0.0031(16) 0.0142(14) -0.0082(14) 
C14 0.0345(15) 0.0433(17) 0.0419(17) 0.0022(14) 0.0105(13) -0.0084(13) 
C15 0.0282(13) 0.0385(15) 0.0328(15) 0.0028(12) 0.0081(11) -0.0034(12) 
C16 0.0375(15) 0.0321(15) 0.0373(16) -0.0002(12) 0.0061(12) -0.0044(12) 
C17 0.0377(16) 0.0333(16) 0.060(2) -0.0138(15) 0.0084(15) 0.0007(13) 
C18 0.0319(15) 0.0313(16) 0.069(2) -0.0004(15) 0.0059(14) 0.0024(12) 
C20 0.0229(12) 0.0386(15) 0.0376(15) 0.0085(12) 0.0115(11) 0.0015(11) 
C21 0.0291(14) 0.0420(16) 0.0378(16) 0.0082(13) 0.0109(12) 0.0051(12) 
C22 0.0316(14) 0.055(2) 0.0465(18) 0.0072(15) 0.0164(13) 0.0133(14) 
C23 0.0267(14) 0.069(2) 0.061(2) 0.0183(19) 0.0207(14) 0.0088(15) 
C24 0.0254(14) 0.052(2) 0.067(2) 0.0186(17) 0.0158(14) -0.0049(14) 
C25 0.0256(13) 0.0394(16) 0.0471(17) 0.0124(14) 0.0117(12) -0.0013(12) 
C26 0.0271(14) 0.0350(16) 0.060(2) 0.0084(14) 0.0069(13) -0.0074(12) 
C27 0.061(9) 0.027(4) 0.033(6) -0.007(4) 0.006(4) -0.009(5) 
C27' 0.050(6) 0.040(6) 0.055(11) -0.009(7) 0.014(6) -0.008(5) 
C28 0.057(4) 0.027(3) 0.065(5) -0.002(3) 0.017(3) -0.002(3) 
C28' 0.039(4) 0.034(4) 0.051(5) -0.009(3) 0.010(3) 0.000(3) 
O1W 0.0535(14) 0.0375(13) 0.0744(18) 0.0053(13) 0.0306(13) 0.0119(11) 

_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 O10 1.8959(18) . ? 
Cu1 O21 1.9200(19) . ? 
Cu1 N16 1.955(2) . ? 
Cu1 O20 1.9639(19) . ? 
Cu1 Cu1 3.8640(10) 2 ? 
Cu1 Cu2 3.4259(7) . ?
Cu2 O20 1.9130(19) . ?
Cu2 O20 1.9130(19) 2 ? 
Cu2 N26 1.935(2) . ? 
Cu2 N26 1.935(2) 2 ? 
O10 C10 1.318(3) . ?
O10 O10 5.123(4) 2 ? 
O11 C11 1.358(4) . ?
O11 O11 8.532(5) 2 ? 
O11 H11 0.85(4) . ? 
O20 C20 1.348(3) . ? 
O20 O20 2.823(4) 2 ? 
O21 C21 1.343(4) . ? 
O21 O21 5.801(4) 2 ? 
N16 C16 1.285(4) . ? 
N16 C17 1.478(4) . ? 
N16 N16 4.516(5) 2 ? 
N26 C26 1.280(4) . ? 
N26 C27' 1.45(2) . ? 
N26 C27 1.545(17) . ? 
N26 N26 3.012(5) 2 ? 
C10 C15 1.415(4) . ? 
C10 C11 1.427(4) . ? 
C11 C12 1.377(4) . ? 
C12 C13 1.404(5) . ? 
C13 C14 1.350(4) . ? 
C14 C15 1.422(4) . ? 
C15 C16 1.422(4) . ? 
C17 C18 1.520(4) . ? 
C18 C18 1.505(7) 2 ? 
C20 C25 1.401(4) . ? 
C20 C21 1.404(4) . ? 
C21 C22 1.391(4) . ? 
C22 C23 1.390(5) . ? 
C23 C24 1.351(5) . ? 
C24 C25 1.413(4) . ? 
C25 C26 1.434(4) . ? 
C27 C28 1.523(18) . ? 
C27' C28' 1.49(3) . ? 
C28 C28' 1.522(9) 2 ? 
C28' C28 1.522(9) 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 
O10 Cu1 O21 161.33(10) . . ? 
O10 Cu1 N16 95.01(9) . . ? 
O21 Cu1 N16 97.77(10) . . ? 
O10 Cu1 O20 88.79(8) . . ? 
O21 Cu1 O20 84.20(8) . . ? 
N16 Cu1 O20 158.81(10) . . ? 
O20 Cu2 O20 95.10(12) . 2 ? 
O20 Cu2 N26 95.68(10) . . ? 
O20 Cu2 N26 138.50(9) 2 . ? 
O20 Cu2 N26 138.50(9) . 2 ? 
O20 Cu2 N26 95.68(10) 2 2 ? 
N26 Cu2 N26 102.18(15) . 2 ? 
C10 O10 Cu1 126.84(18) . . ? 
C20 O20 Cu2 124.11(18) . . ? 
C20 O20 Cu1 111.28(18) . . ? 
Cu2 O20 Cu1 124.17(9) . . ? 
C21 O21 Cu1 111.29(18) . . ? 
C16 N16 C17 117.5(3) . . ? 
C16 N16 Cu1 122.5(2) . . ? 
C17 N16 Cu1 119.78(19) . . ? 
C26 N26 C27' 107.6(11) . . ? 
C26 N26 C27 123.6(9) . . ? 
C27' N26 C27 20.7(7) . . ? 
C26 N26 Cu2 122.4(2) . . ? 
C27' N26 Cu2 130.0(11) . . ? 
C27 N26 Cu2 112.4(9) . . ? 
O10 C10 C15 124.0(2) . . ? 
O10 C10 C11 118.5(3) . . ? 
C15 C10 C11 117.5(2) . . ? 
O11 C11 C12 123.1(3) . . ? 
O11 C11 C10 116.1(2) . . ? 
C12 C11 C10 120.8(3) . . ? 
C11 C12 C13 120.8(3) . . ? 
C14 C13 C12 119.8(3) . . ? 
C13 C14 C15 121.3(3) . . ? 
C10 C15 C16 122.8(2) . . ? 
C10 C15 C14 119.8(3) . . ? 
C16 C15 C14 117.4(3) . . ? 
N16 C16 C15 128.6(3) . . ? 
N16 C17 C18 110.8(2) . . ? 
C18 C18 C17 114.4(3) 2 . ? 
O20 C20 C25 123.7(3) . . ? 
O20 C20 C21 115.0(2) . . ? 
C25 C20 C21 121.4(3) . . ? 
O21 C21 C22 123.7(3) . . ? 
O21 C21 C20 118.0(2) . . ? 
C22 C21 C20 118.3(3) . . ? 
C23 C22 C21 120.5(3) . . ? 
C24 C23 C22 121.0(3) . . ? 
C23 C24 C25 120.9(3) . . ? 
C20 C25 C24 117.9(3) . . ? 
C20 C25 C26 124.1(3) . . ? 
C24 C25 C26 118.0(3) . . ? 
N26 C26 C25 127.6(3) . . ? 
C28 C27 N26 107.4(11) . . ? 
N26 C27' C28' 113.3(17) . . ? 
C27 C28 C28' 114.8(8) . 2 ? 
C27' C28' C28 114.9(13) . 2 ? 

loop_ 
_geom_torsion_atom_site_label_1 
_geom_torsion_atom_site_label_2 
_geom_torsion_atom_site_label_3 
_geom_torsion_atom_site_label_4 
_geom_torsion 
_geom_torsion_site_symmetry_1 
_geom_torsion_site_symmetry_2 
_geom_torsion_site_symmetry_3 
_geom_torsion_site_symmetry_4 
_geom_torsion_publ_flag 
O21 Cu1 O10 C10 129.0(3) . . . . ? 
N16 Cu1 O10 C10 -4.1(2) . . . . ? 
O20 Cu1 O10 C10 -163.2(2) . . . . ? 
O20 Cu2 O20 C20 -123.1(2) 2 . . . ? 
N26 Cu2 O20 C20 16.8(2) . . . . ? 
N26 Cu2 O20 C20 132.4(2) 2 . . . ? 
O20 Cu2 O20 Cu1 48.56(9) 2 . . . ? 
N26 Cu2 O20 Cu1 -171.58(13) . . . . ? 
N26 Cu2 O20 Cu1 -56.0(2) 2 . . . ? 
O10 Cu1 O20 C20 -158.09(18) . . . . ? 
O21 Cu1 O20 C20 4.58(18) . . . . ? 
N16 Cu1 O20 C20 101.1(3) . . . . ? 
O10 Cu1 O20 Cu2 29.31(13) . . . . ? 
O21 Cu1 O20 Cu2 -168.02(14) . . . . ? 
N16 Cu1 O20 Cu2 -71.5(3) . . . . ? 
O10 Cu1 O21 C21 64.9(3) . . . . ? 
N16 Cu1 O21 C21 -162.33(19) . . . . ? 
O20 Cu1 O21 C21 -3.58(19) . . . . ? 
O10 Cu1 N16 C16 0.3(2) . . . . ? 
O21 Cu1 N16 C16 -166.1(2) . . . . ? 
O20 Cu1 N16 C16 99.9(3) . . . . ? 
O10 Cu1 N16 C17 -174.4(2) . . . . ? 
O21 Cu1 N16 C17 19.3(2) . . . . ? 
O20 Cu1 N16 C17 -74.7(3) . . . . ? 
O20 Cu2 N26 C26 -15.0(3) . . . . ? 
O20 Cu2 N26 C26 89.3(3) 2 . . . ? 
N26 Cu2 N26 C26 -157.3(3) 2 . . . ? 
O20 Cu2 N26 C27' 166.5(16) . . . . ? 
O20 Cu2 N26 C27' -89.2(16) 2 . . . ? 
N26 Cu2 N26 C27' 24.2(16) 2 . . . ? 
O20 Cu2 N26 C27 179.3(7) . . . . ? 
O20 Cu2 N26 C27 -76.4(7) 2 . . . ? 
N26 Cu2 N26 C27 37.0(7) 2 . . . ? 
Cu1 O10 C10 C15 6.5(4) . . . . ? 
Cu1 O10 C10 C11 -172.06(19) . . . . ? 
O10 C10 C11 O11 2.5(4) . . . . ? 
C15 C10 C11 O11 -176.2(3) . . . . ? 
O10 C10 C11 C12 -178.0(3) . . . . ? 
C15 C10 C11 C12 3.3(4) . . . . ? 
O11 C11 C12 C13 177.2(3) . . . . ? 
C10 C11 C12 C13 -2.2(5) . . . . ? 
C11 C12 C13 C14 0.3(5) . . . . ? 
C12 C13 C14 C15 0.3(5) . . . . ? 
O10 C10 C15 C16 -4.3(4) . . . . ? 
C11 C10 C15 C16 174.3(3) . . . . ? 
O10 C10 C15 C14 178.7(3) . . . . ? 
C11 C10 C15 C14 -2.7(4) . . . . ? 
C13 C14 C15 C10 1.0(4) . . . . ? 
C13 C14 C15 C16 -176.1(3) . . . . ? 
C17 N16 C16 C15 176.2(3) . . . . ? 
Cu1 N16 C16 C15 1.4(4) . . . . ? 
C10 C15 C16 N16 0.1(5) . . . . ? 
C14 C15 C16 N16 177.1(3) . . . . ? 
C16 N16 C17 C18 -110.9(3) . . . . ? 
Cu1 N16 C17 C18 64.0(3) . . . . ? 
N16 C17 C18 C18 58.8(3) . . . 2 ? 
Cu2 O20 C20 C25 -11.8(4) . . . . ? 
Cu1 O20 C20 C25 175.6(2) . . . . ? 
Cu2 O20 C20 C21 167.96(19) . . . . ? 
Cu1 O20 C20 C21 -4.7(3) . . . . ? 
Cu1 O21 C21 C22 -177.5(2) . . . . ? 
Cu1 O21 C21 C20 2.1(3) . . . . ? 
O20 C20 C21 O21 1.8(4) . . . . ? 
C25 C20 C21 O21 -178.5(3) . . . . ? 
O20 C20 C21 C22 -178.6(2) . . . . ? 
C25 C20 C21 C22 1.1(4) . . . . ? 
O21 C21 C22 C23 178.8(3) . . . . ? 
C20 C21 C22 C23 -0.7(5) . . . . ? 
C21 C22 C23 C24 0.6(5) . . . . ? 
C22 C23 C24 C25 -0.8(5) . . . . ? 
O20 C20 C25 C24 178.4(3) . . . . ? 
C21 C20 C25 C24 -1.3(4) . . . . ? 
O20 C20 C25 C26 -0.3(5) . . . . ? 
C21 C20 C25 C26 180.0(3) . . . . ? 
C23 C24 C25 C20 1.1(5) . . . . ? 
C23 C24 C25 C26 179.9(3) . . . . ? 
C27' N26 C26 C25 -172.7(13) . . . . ? 
C27 N26 C26 C25 172.6(9) . . . . ? 
Cu2 N26 C26 C25 8.5(5) . . . . ? 
C20 C25 C26 N26 2.0(5) . . . . ? 
C24 C25 C26 N26 -176.7(3) . . . . ? 
C26 N26 C27 C28 100.1(12) . . . . ? 
C27' N26 C27 C28 57(4) . . . . ? 
Cu2 N26 C27 C28 -94.3(13) . . . . ? 
C26 N26 C27' C28' -175.7(14) . . . . ? 
C27 N26 C27' C28' -32(3) . . . . ? 
Cu2 N26 C27' C28' 3(3) . . . . ? 
N26 C27 C28 C28' 44.2(17) . . . 2 ? 
N26 C27' C28' C28 -81(2) . . . 2 ? 
C17 C18 C18 C17 -170.2(4) . . 2 2 ? 
C27 C28 C28' C27' 62.8(19) . . 2 2 ? 
C27' C28' C28 C27 62.8(19) . . 2 2 ? 
N16 C17 C18 C18 58.8(3) . . . 2 ? 
N26 C27 C28 C28' 44.2(17) . . . 2 ? 
N26 C27' C28' C28 -81(2) . . . 2 ? 

_diffrn_measured_fraction_theta_max    0.992 
_diffrn_reflns_theta_full              30.59 
_diffrn_measured_fraction_theta_full   0.992 
_refine_diff_density_max    0.764 
_refine_diff_density_min   -0.529 
_refine_diff_density_rms    0.090 

#====END