# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2006

data_global

#--------------------------------------
_journal_name_full               'New J.Chem.(Nouv.J.Chim.)'
_journal_coden_cambridge         0440
# Person for contact
_publ_contact_author             
;
Prof. Jan Reedijk and Dr. Patrick Gamez
Leiden Institute of Chemistry, Gorlaeus Laboratories,
Leiden University, P.O. Box 9502, 2300 RA Leiden, The Netherlands
;

_publ_contact_author_email       p.gamez@chem.leidenuniv.nl
_journal_volume                  ?
_journal_page_first              ?
_journal_page_last               ?
_journal_year                    ?
loop_
_publ_author_name
J.Reedijk
P.Gamez
_publ_contact_author_name        'Prof. Jan Reedijk and Dr. Patrick Gamez'
#--------------------------------------

data_hc213
_database_code_depnum_ccdc_archive 'CCDC 615306'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C98 H102 Cu4 N48 O36'
_chemical_formula_weight         2782.44

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           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.170(2)
_cell_length_b                   14.881(3)
_cell_length_c                   16.134(3)
_cell_angle_alpha                88.648(3)
_cell_angle_beta                 76.965(3)
_cell_angle_gamma                69.770(3)
_cell_volume                     2885.4(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9310
_cell_measurement_theta_min      1.46
_cell_measurement_theta_max      25.00

_exptl_crystal_description       prismatic
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1430
_exptl_absorpt_coefficient_mu    0.833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.756691
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_process_details   'Bruker AXS SADABS (1999)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS Smart 1000'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean '8.192 pixels/mm'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            27369
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_sigmaI/netI    0.0884
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.46
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10087
_reflns_number_gt                5612
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker AXS Smart 1000'
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_structure_solution    ?
_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^)+(0.0850P)^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         10087
_refine_ls_number_parameters     809
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1216
_refine_ls_R_factor_gt           0.0598
_refine_ls_wR_factor_ref         0.1677
_refine_ls_wR_factor_gt          0.1435
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.012
_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 -0.23991(5) 0.46239(4) 0.90748(4) 0.03726(19) Uani 1 1 d . . .
Cu2 Cu 0.30936(5) -0.00284(5) 0.72229(4) 0.0456(2) Uani 1 1 d . . .
N1 N -0.0791(3) 0.1623(3) 0.7991(2) 0.0374(10) Uani 1 1 d . . .
N2 N -0.1534(3) 0.2125(3) 0.6778(3) 0.0382(10) Uani 1 1 d . . .
N3 N 0.0009(3) 0.0656(3) 0.6691(3) 0.0383(10) Uani 1 1 d . . .
N4 N -0.2365(3) 0.2949(3) 0.8115(2) 0.0343(10) Uani 1 1 d . . .
N5 N -0.3283(3) 0.4597(3) 0.8195(3) 0.0374(10) Uani 1 1 d . . .
N6 N -0.2737(3) 0.3489(3) 0.9544(3) 0.0388(10) Uani 1 1 d . . .
N7 N 0.0756(3) 0.0233(3) 0.7865(3) 0.0395(10) Uani 1 1 d . . .
N8 N 0.2396(4) -0.1032(3) 0.7274(3) 0.0435(11) Uani 1 1 d . . .
N9 N 0.2130(4) 0.0424(3) 0.8448(3) 0.0465(11) Uani 1 1 d . . .
N10 N -0.0632(3) 0.1244(3) 0.5501(3) 0.0405(10) Uani 1 1 d . . .
N11 N -0.0797(5) 0.3407(3) 0.5358(3) 0.0485(12) Uani 1 1 d . . .
N12 N 0.1022(3) 0.2992(3) 0.7112(3) 0.0418(11) Uani 1 1 d . . .
N13 N -0.0513(3) 0.3968(3) 0.6568(3) 0.0420(11) Uani 1 1 d . . .
N14 N 0.0797(3) 0.2523(3) 0.5783(3) 0.0419(11) Uani 1 1 d . . .
N15 N 0.2364(3) 0.1704(3) 0.6307(3) 0.0400(10) Uani 1 1 d . . .
N16 N 0.3180(4) 0.0086(3) 0.5951(3) 0.0525(12) Uani 1 1 d . . .
N17 N 0.3624(3) 0.1075(3) 0.7164(3) 0.0436(11) Uani 1 1 d . . .
N18 N -0.0299(3) 0.4353(3) 0.7879(3) 0.0407(10) Uani 1 1 d . . .
N19 N -0.0836(3) 0.4125(3) 0.9322(3) 0.0411(10) Uani 1 1 d . . .
N20 N -0.1918(3) 0.5632(3) 0.8460(3) 0.0413(11) Uani 1 1 d . . .
C1 C -0.1523(4) 0.2190(3) 0.7587(3) 0.0331(11) Uani 1 1 d . . .
C2 C -0.0728(4) 0.1347(4) 0.6346(3) 0.0370(12) Uani 1 1 d . . .
C3 C -0.0062(4) 0.0866(3) 0.7498(3) 0.0355(12) Uani 1 1 d . . .
C4 C -0.3096(4) 0.3758(4) 0.7794(3) 0.0357(12) Uani 1 1 d . . .
C5 C -0.3587(4) 0.3684(4) 0.7134(3) 0.0455(14) Uani 1 1 d . . .
H5 H -0.3451 0.3094 0.6865 0.061(3) Uiso 1 1 calc R . .
C6 C -0.4288(5) 0.4527(5) 0.6896(4) 0.0579(16) Uani 1 1 d . . .
H6 H -0.4612 0.4512 0.6443 0.061(3) Uiso 1 1 calc R . .
C7 C -0.4508(5) 0.5376(4) 0.7318(4) 0.0594(17) Uani 1 1 d . . .
H7 H -0.4994 0.5940 0.7164 0.061(3) Uiso 1 1 calc R . .
C8 C -0.4013(4) 0.5394(4) 0.7963(4) 0.0510(15) Uani 1 1 d . . .
H8 H -0.4182 0.5976 0.8258 0.061(3) Uiso 1 1 calc R . .
C9 C -0.2664(4) 0.2803(3) 0.8994(3) 0.0354(12) Uani 1 1 d . . .
C10 C -0.2890(5) 0.1985(4) 0.9261(4) 0.0504(15) Uani 1 1 d . . .
H10 H -0.2834 0.1515 0.8866 0.061(3) Uiso 1 1 calc R . .
C11 C -0.3197(5) 0.1882(4) 1.0115(4) 0.0607(17) Uani 1 1 d . . .
H11 H -0.3351 0.1339 1.0307 0.061(3) Uiso 1 1 calc R . .
C12 C -0.3278(5) 0.2589(5) 1.0688(4) 0.0630(17) Uani 1 1 d . . .
H12 H -0.3475 0.2523 1.1271 0.061(3) Uiso 1 1 calc R . .
C13 C -0.3066(5) 0.3382(4) 1.0394(3) 0.0508(15) Uani 1 1 d . . .
H13 H -0.3148 0.3868 1.0783 0.061(3) Uiso 1 1 calc R . .
C14 C 0.1295(4) -0.0745(4) 0.7544(3) 0.0382(12) Uani 1 1 d . . .
C15 C 0.0701(5) -0.1342(4) 0.7576(4) 0.0508(15) Uani 1 1 d . . .
H15 H -0.0071 -0.1112 0.7748 0.061(3) Uiso 1 1 calc R . .
C16 C 0.1296(6) -0.2313(4) 0.7340(4) 0.0599(17) Uani 1 1 d . . .
H16 H 0.0925 -0.2747 0.7367 0.061(3) Uiso 1 1 calc R . .
C17 C 0.2426(5) -0.2618(4) 0.7069(4) 0.0546(15) Uani 1 1 d . . .
H17 H 0.2835 -0.3262 0.6909 0.061(3) Uiso 1 1 calc R . .
C18 C 0.2939(5) -0.1976(4) 0.7037(4) 0.0561(16) Uani 1 1 d . . .
H18 H 0.3708 -0.2190 0.6841 0.061(3) Uiso 1 1 calc R . .
C19 C 0.1063(5) 0.0519(4) 0.8577(3) 0.0407(13) Uani 1 1 d . . .
C20 C 0.0325(5) 0.0855(4) 0.9342(4) 0.0578(16) Uani 1 1 d . . .
H20 H -0.0419 0.0923 0.9411 0.061(3) Uiso 1 1 calc R . .
C21 C 0.0700(7) 0.1092(5) 1.0013(4) 0.0682(19) Uani 1 1 d . . .
H21 H 0.0213 0.1322 1.0539 0.061(3) Uiso 1 1 calc R . .
C22 C 0.1810(7) 0.0981(5) 0.9884(4) 0.0691(19) Uani 1 1 d . . .
H22 H 0.2089 0.1135 1.0321 0.061(3) Uiso 1 1 calc R . .
C23 C 0.2473(6) 0.0647(4) 0.9117(4) 0.0591(16) Uani 1 1 d . . .
H23 H 0.3222 0.0563 0.9038 0.061(3) Uiso 1 1 calc R . .
C24 C -0.1271(5) 0.1999(4) 0.5033(3) 0.0469(14) Uani 1 1 d . . .
H24A H -0.1989 0.2350 0.5402 0.045(6) Uiso 1 1 calc R . .
H24B H -0.1400 0.1709 0.4552 0.045(6) Uiso 1 1 calc R . .
C25 C -0.0677(5) 0.2692(4) 0.4711(3) 0.0497(14) Uani 1 1 d . . .
H25A H 0.0108 0.2331 0.4496 0.045(6) Uiso 1 1 calc R . .
H25B H -0.0965 0.3017 0.4241 0.045(6) Uiso 1 1 calc R . .
C26 C 0.0213(4) 0.0409(3) 0.5000(3) 0.0398(13) Uani 1 1 d . . .
H26A H 0.0868 0.0209 0.5236 0.045(6) Uiso 1 1 calc R . .
H26B H 0.0428 0.0578 0.4419 0.045(6) Uiso 1 1 calc R . .
C27 C 0.1343(4) 0.2444(3) 0.6390(3) 0.0365(12) Uani 1 1 d . . .
C28 C -0.0156(4) 0.3289(4) 0.5909(3) 0.0407(13) Uani 1 1 d . . .
C29 C 0.0096(4) 0.3748(4) 0.7131(3) 0.0375(12) Uani 1 1 d . . .
C30 C 0.2799(4) 0.0954(4) 0.5661(3) 0.0413(13) Uani 1 1 d . . .
C31 C 0.2853(5) 0.1108(4) 0.4803(4) 0.0551(15) Uani 1 1 d . . .
H5A H 0.2596 0.1726 0.4620 0.061(3) Uiso 1 1 calc R . .
C32 C 0.3297(5) 0.0321(5) 0.4228(4) 0.0698(19) Uani 1 1 d . . .
H6A H 0.3338 0.0399 0.3649 0.061(3) Uiso 1 1 calc R . .
C33 C 0.3673(7) -0.0566(6) 0.4518(5) 0.085(2) Uani 1 1 d . . .
H7A H 0.3960 -0.1103 0.4139 0.061(3) Uiso 1 1 calc R . .
C34 C 0.3631(6) -0.0672(5) 0.5367(4) 0.076(2) Uani 1 1 d . . .
H8A H 0.3922 -0.1285 0.5552 0.061(3) Uiso 1 1 calc R . .
C35 C 0.3140(4) 0.1818(4) 0.6745(3) 0.0412(13) Uani 1 1 d . . .
C36 C 0.3408(4) 0.2638(4) 0.6706(4) 0.0510(15) Uani 1 1 d . . .
H10A H 0.3084 0.3143 0.6390 0.061(3) Uiso 1 1 calc R . .
C37 C 0.4163(5) 0.2687(5) 0.7145(5) 0.0634(18) Uani 1 1 d . . .
H11A H 0.4317 0.3250 0.7163 0.061(3) Uiso 1 1 calc R . .
C38 C 0.4689(5) 0.1924(5) 0.7554(4) 0.0639(18) Uani 1 1 d . . .
H12A H 0.5230 0.1945 0.7830 0.061(3) Uiso 1 1 calc R . .
C39 C 0.4408(5) 0.1123(5) 0.7553(4) 0.0605(17) Uani 1 1 d . . .
H13A H 0.4769 0.0594 0.7830 0.061(3) Uiso 1 1 calc R . .
C40 C -0.0961(4) 0.5325(4) 0.7864(3) 0.0386(12) Uani 1 1 d . . .
C41 C -0.0599(5) 0.5919(4) 0.7305(4) 0.0563(16) Uani 1 1 d . . .
H15A H 0.0062 0.5684 0.6891 0.061(3) Uiso 1 1 calc R . .
C42 C -0.1259(6) 0.6889(5) 0.7382(4) 0.0678(18) Uani 1 1 d . . .
H16A H -0.1057 0.7308 0.6998 0.061(3) Uiso 1 1 calc R . .
C43 C -0.2187(5) 0.7219(4) 0.8009(4) 0.0602(17) Uani 1 1 d . . .
H17A H -0.2608 0.7870 0.8081 0.061(3) Uiso 1 1 calc R . .
C44 C -0.2506(5) 0.6585(4) 0.8541(4) 0.0511(15) Uani 1 1 d . . .
H18A H -0.3150 0.6817 0.8972 0.061(3) Uiso 1 1 calc R . .
C45 C 0.0011(4) 0.4048(3) 0.8667(4) 0.0404(13) Uani 1 1 d . . .
C46 C 0.1107(5) 0.3729(4) 0.8730(4) 0.0521(15) Uani 1 1 d . . .
H20A H 0.1681 0.3689 0.8258 0.061(3) Uiso 1 1 calc R . .
C47 C 0.1321(5) 0.3467(4) 0.9527(5) 0.0625(18) Uani 1 1 d . . .
H21A H 0.2048 0.3223 0.9594 0.061(3) Uiso 1 1 calc R . .
C48 C 0.0436(6) 0.3578(4) 1.0213(4) 0.0607(17) Uani 1 1 d . . .
H22A H 0.0557 0.3430 1.0754 0.061(3) Uiso 1 1 calc R . .
C49 C -0.0604(5) 0.3902(4) 1.0088(4) 0.0517(15) Uani 1 1 d . . .
H23A H -0.1193 0.3976 1.0556 0.061(3) Uiso 1 1 calc R . .
N21 N 0.4995(6) -0.1515(5) 0.7589(6) 0.0798(19) Uani 1 1 d . . .
O1 O -0.3048(4) 0.5444(3) 1.0315(3) 0.0884(16) Uani 1 1 d . . .
O2 O -0.4490(6) 0.6012(6) 0.9930(5) 0.148(3) Uani 1 1 d . . .
O3 O -0.4526(5) 0.6276(5) 1.1197(4) 0.133(3) Uani 1 1 d . . .
N22 N -0.4033(5) 0.5923(4) 1.0510(4) 0.0649(14) Uani 1 1 d . . .
O4 O 0.4800(5) -0.1122(4) 0.6962(5) 0.116(2) Uani 1 1 d . . .
O5 O 0.4573(8) -0.1136(7) 0.8217(7) 0.185(4) Uani 1 1 d . . .
O6 O 0.5585(7) -0.2374(5) 0.7520(7) 0.183(4) Uani 1 1 d . . .
N23 N 0.2225(8) 0.0251(7) 0.2345(6) 0.114(3) Uiso 1 1 d D . .
O7 O 0.1947(7) 0.0362(6) 0.1697(5) 0.180(4) Uani 1 1 d D . .
O8 O 0.2838(9) -0.0508(7) 0.2463(7) 0.303(9) Uani 1 1 d D . .
O9 O 0.1639(6) 0.0847(5) 0.2963(5) 0.133(2) Uani 1 1 d D . .
N24 N 0.2792(7) 0.5116(5) 0.5753(6) 0.095(2) Uani 1 1 d . . .
O10 O 0.1986(7) 0.4959(8) 0.6053(7) 0.234(6) Uani 1 1 d . . .
O11 O 0.3475(8) 0.4993(7) 0.6158(6) 0.185(4) Uani 1 1 d . . .
O12 O 0.2946(6) 0.5378(7) 0.5024(5) 0.173(4) Uani 1 1 d . . .
O1W O 0.3929(9) 0.2988(8) 0.4374(7) 0.233(4) Uiso 1 1 d . . .
O2W O 0.5721(7) 0.3182(7) 0.4986(6) 0.185(3) Uiso 1 1 d . . .
O3W O 0.2423(5) 0.5301(5) 0.7999(4) 0.130(2) Uiso 1 1 d . . .
O4W O 0.1746(19) 0.4034(16) 0.4433(15) 0.454(12) Uiso 1 1 d . . .
O5W O 0.4187(11) 0.1636(10) 0.9955(9) 0.289(6) Uiso 1 1 d . . .
O6W O 0.5779(14) 0.0137(12) 0.9205(11) 0.332(7) Uiso 1 1 d . . .
H11N H -0.142(5) 0.384(4) 0.543(4) 0.052(19) 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 0.0417(4) 0.0329(4) 0.0378(4) -0.0019(3) -0.0106(3) -0.0127(3)
Cu2 0.0464(4) 0.0351(4) 0.0539(5) 0.0002(3) -0.0130(3) -0.0113(3)
N1 0.042(2) 0.035(2) 0.031(2) -0.0041(19) -0.009(2) -0.008(2)
N2 0.045(2) 0.032(2) 0.031(2) -0.0031(19) -0.010(2) -0.005(2)
N3 0.048(3) 0.029(2) 0.033(2) -0.0029(19) -0.010(2) -0.007(2)
N4 0.043(2) 0.028(2) 0.028(2) -0.0005(18) -0.0077(19) -0.0085(19)
N5 0.039(2) 0.030(2) 0.042(3) 0.001(2) -0.013(2) -0.0096(19)
N6 0.041(2) 0.038(3) 0.036(3) -0.003(2) -0.010(2) -0.012(2)
N7 0.046(2) 0.033(2) 0.038(2) -0.0022(19) -0.015(2) -0.008(2)
N8 0.052(3) 0.029(2) 0.047(3) 0.001(2) -0.014(2) -0.009(2)
N9 0.060(3) 0.042(3) 0.045(3) 0.002(2) -0.025(2) -0.019(2)
N10 0.050(3) 0.035(2) 0.031(2) -0.0027(19) -0.012(2) -0.007(2)
N11 0.058(3) 0.039(3) 0.049(3) 0.004(2) -0.027(3) -0.009(3)
N12 0.043(3) 0.036(3) 0.043(3) 0.001(2) -0.010(2) -0.010(2)
N13 0.048(3) 0.032(2) 0.045(3) -0.001(2) -0.015(2) -0.009(2)
N14 0.045(3) 0.036(3) 0.042(3) -0.001(2) -0.011(2) -0.009(2)
N15 0.037(2) 0.036(2) 0.045(3) -0.002(2) -0.011(2) -0.009(2)
N16 0.056(3) 0.044(3) 0.049(3) -0.008(2) -0.003(2) -0.011(2)
N17 0.036(2) 0.039(3) 0.055(3) -0.001(2) -0.009(2) -0.012(2)
N18 0.045(3) 0.035(2) 0.040(3) -0.002(2) -0.012(2) -0.009(2)
N19 0.045(3) 0.037(3) 0.040(3) 0.000(2) -0.011(2) -0.013(2)
N20 0.045(3) 0.032(2) 0.048(3) 0.001(2) -0.017(2) -0.011(2)
C1 0.038(3) 0.028(3) 0.035(3) 0.001(2) -0.009(2) -0.013(2)
C2 0.043(3) 0.040(3) 0.030(3) -0.001(2) -0.009(2) -0.016(3)
C3 0.045(3) 0.030(3) 0.033(3) 0.003(2) -0.012(2) -0.015(2)
C4 0.032(3) 0.042(3) 0.033(3) 0.002(2) -0.006(2) -0.015(2)
C5 0.040(3) 0.054(4) 0.044(3) -0.002(3) -0.015(3) -0.016(3)
C6 0.045(3) 0.079(5) 0.051(4) 0.010(3) -0.027(3) -0.014(3)
C7 0.061(4) 0.040(4) 0.078(5) 0.008(3) -0.036(4) -0.006(3)
C8 0.053(3) 0.035(3) 0.065(4) 0.004(3) -0.026(3) -0.008(3)
C9 0.035(3) 0.035(3) 0.032(3) 0.001(2) -0.006(2) -0.007(2)
C10 0.058(4) 0.044(3) 0.049(4) -0.002(3) -0.002(3) -0.023(3)
C11 0.076(4) 0.049(4) 0.054(4) 0.017(3) -0.003(3) -0.025(3)
C12 0.085(5) 0.068(4) 0.038(3) 0.014(3) -0.006(3) -0.034(4)
C13 0.063(4) 0.056(4) 0.034(3) 0.000(3) -0.008(3) -0.023(3)
C14 0.050(3) 0.034(3) 0.031(3) 0.005(2) -0.014(2) -0.012(3)
C15 0.057(4) 0.054(4) 0.048(4) 0.008(3) -0.023(3) -0.021(3)
C16 0.094(5) 0.045(4) 0.060(4) 0.009(3) -0.039(4) -0.034(4)
C17 0.068(4) 0.033(3) 0.065(4) 0.002(3) -0.025(3) -0.013(3)
C18 0.056(4) 0.031(3) 0.072(4) -0.006(3) -0.011(3) -0.006(3)
C19 0.059(4) 0.034(3) 0.032(3) 0.006(2) -0.017(3) -0.015(3)
C20 0.067(4) 0.055(4) 0.046(4) 0.004(3) -0.014(3) -0.015(3)
C21 0.104(6) 0.064(4) 0.034(4) -0.001(3) -0.017(4) -0.026(4)
C22 0.110(6) 0.064(4) 0.047(4) 0.004(3) -0.031(4) -0.039(4)
C23 0.073(4) 0.062(4) 0.055(4) 0.004(3) -0.031(4) -0.029(3)
C24 0.061(4) 0.044(3) 0.037(3) 0.001(3) -0.023(3) -0.012(3)
C25 0.070(4) 0.042(3) 0.038(3) 0.003(3) -0.022(3) -0.013(3)
C26 0.046(3) 0.038(3) 0.032(3) -0.006(2) -0.006(2) -0.012(2)
C27 0.040(3) 0.030(3) 0.041(3) 0.001(2) -0.009(2) -0.013(2)
C28 0.045(3) 0.036(3) 0.043(3) 0.010(3) -0.014(3) -0.014(3)
C29 0.042(3) 0.038(3) 0.036(3) -0.002(2) -0.008(2) -0.017(3)
C30 0.037(3) 0.036(3) 0.045(3) -0.003(3) -0.006(2) -0.008(2)
C31 0.051(3) 0.055(4) 0.050(4) 0.000(3) -0.004(3) -0.011(3)
C32 0.073(4) 0.082(5) 0.041(4) -0.013(4) -0.005(3) -0.013(4)
C33 0.107(6) 0.070(5) 0.060(5) -0.033(4) 0.013(4) -0.025(5)
C34 0.098(5) 0.047(4) 0.062(5) -0.016(3) 0.003(4) -0.012(4)
C35 0.035(3) 0.034(3) 0.047(3) -0.004(3) -0.004(3) -0.005(2)
C36 0.042(3) 0.035(3) 0.076(4) 0.001(3) -0.011(3) -0.015(3)
C37 0.050(4) 0.046(4) 0.097(5) -0.015(4) -0.010(4) -0.023(3)
C38 0.050(4) 0.067(5) 0.085(5) -0.004(4) -0.023(3) -0.027(3)
C39 0.047(4) 0.064(4) 0.070(4) 0.009(3) -0.022(3) -0.013(3)
C40 0.040(3) 0.034(3) 0.042(3) -0.003(2) -0.012(3) -0.011(2)
C41 0.054(4) 0.047(4) 0.059(4) 0.003(3) 0.004(3) -0.017(3)
C42 0.074(5) 0.051(4) 0.077(5) 0.018(3) -0.010(4) -0.025(4)
C43 0.055(4) 0.033(3) 0.088(5) 0.006(3) -0.019(4) -0.009(3)
C44 0.052(3) 0.034(3) 0.064(4) -0.002(3) -0.013(3) -0.011(3)
C45 0.044(3) 0.029(3) 0.052(4) -0.006(2) -0.019(3) -0.013(2)
C46 0.046(3) 0.054(4) 0.060(4) -0.005(3) -0.017(3) -0.019(3)
C47 0.057(4) 0.057(4) 0.082(5) -0.004(4) -0.038(4) -0.017(3)
C48 0.078(5) 0.057(4) 0.058(4) 0.001(3) -0.034(4) -0.024(4)
C49 0.056(4) 0.054(4) 0.048(4) -0.001(3) -0.021(3) -0.017(3)
N21 0.062(4) 0.072(5) 0.110(6) 0.030(5) -0.032(4) -0.023(4)
O1 0.061(3) 0.069(3) 0.123(5) -0.015(3) 0.000(3) -0.020(3)
O2 0.129(6) 0.236(9) 0.096(5) 0.015(5) -0.039(4) -0.078(6)
O3 0.112(5) 0.167(6) 0.087(4) -0.064(4) 0.036(4) -0.041(4)
N22 0.054(4) 0.069(4) 0.063(4) -0.010(3) -0.001(3) -0.018(3)
O4 0.082(4) 0.093(5) 0.172(7) 0.035(4) -0.028(4) -0.034(3)
O5 0.214(9) 0.133(7) 0.170(8) 0.001(6) 0.050(7) -0.072(7)
O6 0.142(6) 0.088(5) 0.318(12) 0.040(6) -0.121(7) 0.003(5)
O7 0.188(8) 0.226(9) 0.093(5) 0.026(5) -0.034(5) -0.033(7)
O8 0.247(11) 0.238(11) 0.338(15) -0.176(11) -0.206(12) 0.123(9)
O9 0.129(5) 0.112(5) 0.165(7) 0.012(5) -0.064(5) -0.035(4)
N24 0.091(6) 0.078(5) 0.092(6) 0.016(4) -0.025(5) 0.003(4)
O10 0.089(5) 0.284(13) 0.280(12) 0.160(10) -0.002(6) -0.039(7)
O11 0.173(8) 0.206(9) 0.190(9) 0.018(7) -0.120(7) -0.034(7)
O12 0.122(6) 0.249(10) 0.103(6) 0.065(6) -0.024(5) -0.013(6)

_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 N6 1.982(4) . ?
Cu1 N20 1.985(4) . ?
Cu1 N5 2.038(4) . ?
Cu1 N19 2.060(4) . ?
Cu1 O1 2.201(5) . ?
Cu2 N17 1.987(4) . ?
Cu2 N8 1.997(4) . ?
Cu2 N16 2.036(5) . ?
Cu2 N9 2.076(5) . ?
Cu2 O4 2.225(6) . ?
N1 C1 1.326(6) . ?
N1 C3 1.332(6) . ?
N2 C1 1.314(6) . ?
N2 C2 1.345(6) . ?
N3 C3 1.321(6) . ?
N3 C2 1.355(6) . ?
N4 C1 1.408(6) . ?
N4 C9 1.417(6) . ?
N4 C4 1.428(6) . ?
N5 C4 1.338(6) . ?
N5 C8 1.351(6) . ?
N6 C9 1.333(6) . ?
N6 C13 1.365(6) . ?
N7 C3 1.400(6) . ?
N7 C19 1.419(6) . ?
N7 C14 1.430(6) . ?
N8 C14 1.331(6) . ?
N8 C18 1.356(6) . ?
N9 C19 1.330(7) . ?
N9 C23 1.349(7) . ?
N10 C2 1.347(6) . ?
N10 C26 1.457(6) . ?
N10 C24 1.461(6) . ?
N11 C28 1.328(7) . ?
N11 C25 1.451(7) . ?
N12 C27 1.335(6) . ?
N12 C29 1.337(6) . ?
N13 C29 1.308(6) . ?
N13 C28 1.367(6) . ?
N14 C27 1.320(6) . ?
N14 C28 1.350(6) . ?
N15 C27 1.394(6) . ?
N15 C30 1.415(6) . ?
N15 C35 1.422(6) . ?
N16 C30 1.331(7) . ?
N16 C34 1.358(7) . ?
N17 C35 1.326(6) . ?
N17 C39 1.345(7) . ?
N18 C29 1.407(6) . ?
N18 C40 1.410(6) . ?
N18 C45 1.439(6) . ?
N19 C45 1.326(6) . ?
N19 C49 1.347(7) . ?
N20 C40 1.341(6) . ?
N20 C44 1.353(6) . ?
C4 C5 1.389(7) . ?
C5 C6 1.381(8) . ?
C6 C7 1.357(8) . ?
C7 C8 1.353(8) . ?
C9 C10 1.387(7) . ?
C10 C11 1.366(8) . ?
C11 C12 1.378(8) . ?
C12 C13 1.355(8) . ?
C14 C15 1.366(7) . ?
C15 C16 1.398(8) . ?
C16 C17 1.364(8) . ?
C17 C18 1.342(8) . ?
C19 C20 1.368(8) . ?
C20 C21 1.386(8) . ?
C21 C22 1.381(9) . ?
C22 C23 1.336(9) . ?
C24 C25 1.515(7) . ?
C26 C26 1.507(9) 2_556 ?
C30 C31 1.388(8) . ?
C31 C32 1.382(8) . ?
C32 C33 1.352(10) . ?
C33 C34 1.367(9) . ?
C35 C36 1.380(7) . ?
C36 C37 1.366(8) . ?
C37 C38 1.354(9) . ?
C38 C39 1.365(8) . ?
C40 C41 1.372(7) . ?
C41 C42 1.395(8) . ?
C42 C43 1.346(8) . ?
C43 C44 1.370(8) . ?
C45 C46 1.381(7) . ?
C46 C47 1.396(8) . ?
C47 C48 1.380(9) . ?
C48 C49 1.347(8) . ?
N21 O5 1.100(9) . ?
N21 O4 1.191(8) . ?
N21 O6 1.238(9) . ?
O1 N22 1.216(6) . ?
O2 N22 1.203(8) . ?
O3 N22 1.180(7) . ?
N23 O7 1.174(7) . ?
N23 O8 1.181(10) . ?
N23 O9 1.263(7) . ?
N24 O10 1.162(10) . ?
N24 O11 1.190(9) . ?
N24 O12 1.227(9) . ?

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
N6 Cu1 N20 171.65(17) . . ?
N6 Cu1 N5 87.20(16) . . ?
N20 Cu1 N5 89.96(16) . . ?
N6 Cu1 N19 92.34(17) . . ?
N20 Cu1 N19 85.36(17) . . ?
N5 Cu1 N19 144.09(17) . . ?
N6 Cu1 O1 93.41(17) . . ?
N20 Cu1 O1 94.59(18) . . ?
N5 Cu1 O1 126.51(18) . . ?
N19 Cu1 O1 89.38(18) . . ?
N17 Cu2 N8 173.63(17) . . ?
N17 Cu2 N16 86.43(19) . . ?
N8 Cu2 N16 91.98(18) . . ?
N17 Cu2 N9 91.57(17) . . ?
N8 Cu2 N9 86.34(17) . . ?
N16 Cu2 N9 146.40(18) . . ?
N17 Cu2 O4 93.95(19) . . ?
N8 Cu2 O4 92.2(2) . . ?
N16 Cu2 O4 90.8(3) . . ?
N9 Cu2 O4 122.8(2) . . ?
C1 N1 C3 112.2(4) . . ?
C1 N2 C2 113.5(4) . . ?
C3 N3 C2 112.9(4) . . ?
C1 N4 C9 117.8(4) . . ?
C1 N4 C4 123.3(4) . . ?
C9 N4 C4 117.3(4) . . ?
C4 N5 C8 118.0(4) . . ?
C4 N5 Cu1 118.8(3) . . ?
C8 N5 Cu1 123.1(4) . . ?
C9 N6 C13 118.2(5) . . ?
C9 N6 Cu1 117.8(3) . . ?
C13 N6 Cu1 123.9(4) . . ?
C3 N7 C19 122.1(4) . . ?
C3 N7 C14 120.4(4) . . ?
C19 N7 C14 117.4(4) . . ?
C14 N8 C18 116.9(5) . . ?
C14 N8 Cu2 117.1(3) . . ?
C18 N8 Cu2 126.0(4) . . ?
C19 N9 C23 117.1(5) . . ?
C19 N9 Cu2 116.3(3) . . ?
C23 N9 Cu2 126.6(4) . . ?
C2 N10 C26 120.5(4) . . ?
C2 N10 C24 122.2(4) . . ?
C26 N10 C24 116.9(4) . . ?
C28 N11 C25 125.3(5) . . ?
C27 N12 C29 112.0(4) . . ?
C29 N13 C28 113.1(4) . . ?
C27 N14 C28 113.8(4) . . ?
C27 N15 C30 123.8(4) . . ?
C27 N15 C35 118.6(4) . . ?
C30 N15 C35 115.7(4) . . ?
C30 N16 C34 117.2(5) . . ?
C30 N16 Cu2 118.6(4) . . ?
C34 N16 Cu2 124.1(4) . . ?
C35 N17 C39 118.8(5) . . ?
C35 N17 Cu2 117.5(4) . . ?
C39 N17 Cu2 123.7(4) . . ?
C29 N18 C40 120.3(4) . . ?
C29 N18 C45 122.9(4) . . ?
C40 N18 C45 116.7(4) . . ?
C45 N19 C49 117.5(5) . . ?
C45 N19 Cu1 116.5(3) . . ?
C49 N19 Cu1 126.0(4) . . ?
C40 N20 C44 117.5(5) . . ?
C40 N20 Cu1 116.2(3) . . ?
C44 N20 Cu1 126.0(4) . . ?
N2 C1 N1 127.9(4) . . ?
N2 C1 N4 118.6(4) . . ?
N1 C1 N4 113.5(4) . . ?
N10 C2 N2 117.9(4) . . ?
N10 C2 N3 117.0(4) . . ?
N2 C2 N3 125.1(4) . . ?
N3 C3 N1 127.8(5) . . ?
N3 C3 N7 115.7(4) . . ?
N1 C3 N7 116.4(4) . . ?
N5 C4 C5 122.8(5) . . ?
N5 C4 N4 114.0(4) . . ?
C5 C4 N4 123.2(5) . . ?
C6 C5 C4 116.9(5) . . ?
C7 C6 C5 120.7(6) . . ?
C8 C7 C6 119.3(5) . . ?
N5 C8 C7 122.3(5) . . ?
N6 C9 C10 122.0(5) . . ?
N6 C9 N4 117.2(4) . . ?
C10 C9 N4 120.7(4) . . ?
C11 C10 C9 118.8(5) . . ?
C10 C11 C12 119.6(6) . . ?
C13 C12 C11 119.3(6) . . ?
C12 C13 N6 122.0(5) . . ?
N8 C14 C15 123.6(5) . . ?
N8 C14 N7 115.6(4) . . ?
C15 C14 N7 120.7(5) . . ?
C14 C15 C16 117.6(5) . . ?
C17 C16 C15 119.5(6) . . ?
C18 C17 C16 118.9(6) . . ?
C17 C18 N8 123.6(6) . . ?
N9 C19 C20 122.3(5) . . ?
N9 C19 N7 114.9(5) . . ?
C20 C19 N7 122.8(5) . . ?
C19 C20 C21 119.2(6) . . ?
C22 C21 C20 118.6(6) . . ?
C23 C22 C21 118.2(6) . . ?
C22 C23 N9 124.5(6) . . ?
N10 C24 C25 112.0(4) . . ?
N11 C25 C24 113.5(5) . . ?
N10 C26 C26 111.0(5) . 2_556 ?
N14 C27 N12 127.4(5) . . ?
N14 C27 N15 118.8(4) . . ?
N12 C27 N15 113.7(4) . . ?
N11 C28 N14 118.7(5) . . ?
N11 C28 N13 116.8(5) . . ?
N14 C28 N13 124.5(5) . . ?
N13 C29 N12 128.4(5) . . ?
N13 C29 N18 116.2(4) . . ?
N12 C29 N18 115.2(4) . . ?
N16 C30 C31 122.9(5) . . ?
N16 C30 N15 113.6(5) . . ?
C31 C30 N15 123.4(5) . . ?
C32 C31 C30 118.4(6) . . ?
C33 C32 C31 119.1(6) . . ?
C32 C33 C34 120.0(6) . . ?
N16 C34 C33 122.4(7) . . ?
N17 C35 C36 121.9(5) . . ?
N17 C35 N15 116.1(5) . . ?
C36 C35 N15 121.9(5) . . ?
C37 C36 C35 118.0(6) . . ?
C38 C37 C36 120.6(6) . . ?
C37 C38 C39 118.5(6) . . ?
N17 C39 C38 122.0(6) . . ?
N20 C40 C41 123.0(5) . . ?
N20 C40 N18 115.7(5) . . ?
C41 C40 N18 121.1(5) . . ?
C40 C41 C42 117.6(5) . . ?
C43 C42 C41 120.1(6) . . ?
C42 C43 C44 119.3(6) . . ?
N20 C44 C43 122.3(5) . . ?
N19 C45 C46 123.5(5) . . ?
N19 C45 N18 114.6(4) . . ?
C46 C45 N18 121.8(5) . . ?
C45 C46 C47 117.5(6) . . ?
C48 C47 C46 118.9(6) . . ?
C49 C48 C47 119.1(6) . . ?
N19 C49 C48 123.5(6) . . ?
O5 N21 O4 119.6(10) . . ?
O5 N21 O6 121.4(11) . . ?
O4 N21 O6 118.6(10) . . ?
N22 O1 Cu1 117.7(5) . . ?
O3 N22 O2 121.4(7) . . ?
O3 N22 O1 124.9(7) . . ?
O2 N22 O1 113.8(7) . . ?
N21 O4 Cu2 111.2(6) . . ?
O7 N23 O8 118.9(9) . . ?
O7 N23 O9 117.7(10) . . ?
O8 N23 O9 120.6(10) . . ?
O10 N24 O11 118.8(11) . . ?
O10 N24 O12 120.4(10) . . ?
O11 N24 O12 120.8(10) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.041
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.078