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

data_global

_journal_coden_Cambridge      186

_publ_requested_journal       'Dalton Transactions'

loop_
_publ_author_name
'Julve, M.'
'Calatayud, Maria Luisa'
'Castro, Isabel'
'Lloret, F.'
'Sletten, Jorunn'

_publ_contact_author_name     	'Prof M Julve'  
_publ_contact_author_address 
;
Departament de Quimica Inorganica, Facultat de Quimica
de la Universitat de Valencia
Dr.Moliner, 50
Valencia
Burjassot
46100
SPAIN
;

_publ_contact_author_email       'MIGUEL.JULVE@UV.ES'

_publ_section_title		
;
Syntheses, crystal structures and magnetic properties of di- and
trinuclear croconato-bridged copper(II) complexes
; 

data_cuterpcr

_database_code_CSD	178404


_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 		    'C35 H28 Cu2 N8 O14' 
_chemical_formula_weight          911.73 

loop_ 
_atom_type_symbol 
_atom_type_description 
_atom_type_scat_dispersion_real 
_atom_type_scat_dispersion_imag 
_atom_type_scat_source 
'C'  'C'   0.0033   0.0016 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'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                    9.5413(14) 
_cell_length_b                    13.473(2) 
_cell_length_c                    15.059(2) 
_cell_angle_alpha                 86.678(12) 
_cell_angle_beta                  72.591(12) 
_cell_angle_gamma                 79.610(12) 
_cell_volume                      1816.9(5) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     25 
_cell_measurement_theta_min       15 
_cell_measurement_theta_max       22

_exptl_crystal_description        needle
_exptl_crystal_colour             green
_exptl_crystal_size_max           0.52
_exptl_crystal_size_mid           0.21
_exptl_crystal_size_min           0.10
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.667 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              928 
_exptl_absorpt_coefficient_mu     1.254 
_exptl_absorpt_correction_type    'empirical, psi-scan'
_exptl_absorpt_correction_T_min   0.663
_exptl_absorpt_correction_T_max   0.808
_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   CAD-4
_diffrn_measurement_method        'omega/2theta scan'
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          3
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   '3 hours' 
_diffrn_standards_decay_%         4
_diffrn_reflns_number             6037 
_diffrn_reflns_av_R_equivalents   0.0172 
_diffrn_reflns_av_sigmaI/netI     0.0272 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        10 
_diffrn_reflns_limit_k_min        -15 
_diffrn_reflns_limit_k_max        15 
_diffrn_reflns_limit_l_min        -16 
_diffrn_reflns_limit_l_max        17 
_diffrn_reflns_theta_min          2.27 
_diffrn_reflns_theta_max          23.95 
_reflns_number_total              5648 
_reflns_number_gt                 4484 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        'CAD-4 Express' 
_computing_cell_refinement        'CAD-4 Express'
_computing_data_reduction         XCAD
_computing_structure_solution     'SHELXS-86 (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^)+(0.0613P)^2^+2.8758P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    
'geom if bound to C, difmap if bound to O' 
_refine_ls_hydrogen_treatment     'riding model'
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          5648 
_refine_ls_number_parameters      532 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0613 
_refine_ls_R_factor_gt            0.0444 
_refine_ls_wR_factor_ref          0.1205 
_refine_ls_wR_factor_gt           0.1102 
_refine_ls_goodness_of_fit_ref    1.018 
_refine_ls_restrained_S_all       1.018 
_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 0.04788(5) 0.31765(4) 0.82555(3) 0.03766(16) Uani 1 1 d . . . 
Cu2 Cu 0.72072(5) 0.21211(3) 0.48950(3) 0.03306(16) Uani 1 1 d . . . 
O1 O 0.2167(3) 0.2867(2) 0.71327(18) 0.0376(7) Uani 1 1 d . . . 
O2 O 0.2690(3) 0.2743(3) 0.8888(2) 0.0591(9) Uani 1 1 d . . . 
O3 O 0.5938(4) 0.2182(4) 0.8629(3) 0.0857(14) Uani 1 1 d . . . 
O4 O 0.7377(3) 0.2028(2) 0.6588(2) 0.0498(8) Uani 1 1 d . . . 
O5 O 0.5132(3) 0.2431(2) 0.56653(18) 0.0349(6) Uani 1 1 d . . . 
O6 O -0.1078(3) 0.3411(2) 0.7222(2) 0.0519(8) Uani 1 1 d . . . 
H61 H -0.1747 0.3880 0.7186 0.078 Uiso 1 1 d R . . 
H62 H -0.1491 0.2934 0.6987 0.078 Uiso 1 1 d R . . 
O7 O 0.6351(4) 0.2302(3) 0.3575(2) 0.0656(10) Uani 1 1 d . . . 
H71 H 0.5711 0.2848 0.3387 0.098 Uiso 1 1 d R . . 
H72 H 0.6437 0.1814 0.3188 0.098 Uiso 1 1 d R . . 
O8 O 0.5363(16) 0.6034(9) 0.6898(5) 0.354(11) Uani 1 1 d . . . 
O9 O 0.5369(9) 0.4689(9) 0.7295(7) 0.238(7) Uani 1 1 d . . . 
O10 O 0.6970(6) 0.5344(5) 0.7477(4) 0.133(2) Uani 1 1 d . . . 
O11 O 0.4600(8) 0.0132(5) 0.8094(7) 0.178(4) Uani 1 1 d . . . 
O12 O 0.3774(6) -0.0263(4) 0.7023(3) 0.1138(19) Uani 1 1 d . . . 
O13 O 0.4109(7) -0.1282(4) 0.8069(4) 0.1201(19) Uani 1 1 d . . . 
O14 O 0.3659(8) 0.1458(7) 1.0522(4) 0.177(3) Uani 1 1 d . . . 
N1 N 0.0471(4) 0.4683(3) 0.8379(2) 0.0407(8) Uani 1 1 d . . . 
N2 N -0.1306(4) 0.3521(3) 0.9290(2) 0.0390(8) Uani 1 1 d . . . 
N3 N -0.0045(4) 0.1787(3) 0.8605(2) 0.0416(8) Uani 1 1 d . . . 
N4 N 0.7725(4) 0.3535(3) 0.4716(2) 0.0389(8) Uani 1 1 d . . . 
N5 N 0.9254(3) 0.1825(2) 0.4102(2) 0.0336(8) Uani 1 1 d . . . 
N6 N 0.7506(4) 0.0586(2) 0.4856(2) 0.0336(8) Uani 1 1 d . . . 
N7 N 0.5894(7) 0.5382(6) 0.7205(4) 0.091(2) Uani 1 1 d . . . 
N8 N 0.4170(5) -0.0460(4) 0.7734(4) 0.0772(15) Uani 1 1 d . . . 
C1 C 0.1526(5) 0.5215(4) 0.7917(3) 0.0502(12) Uani 1 1 d . . . 
H1 H 0.2382 0.4885 0.7491 0.075 Uiso 1 1 calc R . . 
C2 C 0.1384(7) 0.6237(4) 0.8053(4) 0.0613(14) Uani 1 1 d . . . 
H2 H 0.2139 0.6587 0.7730 0.092 Uiso 1 1 calc R . . 
C3 C 0.0116(7) 0.6726(4) 0.8668(4) 0.0680(16) Uani 1 1 d . . . 
H3 H -0.0015 0.7418 0.8752 0.102 Uiso 1 1 calc R . . 
C4 C -0.0966(7) 0.6187(4) 0.9163(3) 0.0599(14) Uani 1 1 d . . . 
H4 H -0.1824 0.6508 0.9594 0.090 Uiso 1 1 calc R . . 
C5 C -0.0759(5) 0.5166(3) 0.9009(3) 0.0431(11) Uani 1 1 d . . . 
C6 C -0.1793(5) 0.4490(4) 0.9530(3) 0.0453(11) Uani 1 1 d . . . 
C7 C -0.3150(5) 0.4763(4) 1.0209(3) 0.0578(14) Uani 1 1 d . . . 
H7 H -0.3503 0.5434 1.0386 0.087 Uiso 1 1 calc R . . 
C8 C -0.3949(5) 0.4028(5) 1.0608(3) 0.0619(15) Uani 1 1 d . . . 
H8 H -0.4865 0.4204 1.1055 0.093 Uiso 1 1 calc R . . 
C9 C -0.3428(5) 0.3028(5) 1.0364(3) 0.0575(13) Uani 1 1 d . . . 
H9 H -0.3972 0.2529 1.0647 0.086 Uiso 1 1 calc R . . 
C10 C -0.2067(5) 0.2788(4) 0.9683(3) 0.0442(11) Uani 1 1 d . . . 
C11 C -0.1313(5) 0.1772(4) 0.9308(3) 0.0430(11) Uani 1 1 d . . . 
C12 C -0.1842(6) 0.0893(4) 0.9621(4) 0.0569(13) Uani 1 1 d . . . 
H12 H -0.2726 0.0904 1.0101 0.085 Uiso 1 1 calc R . . 
C13 C -0.1038(6) -0.0013(4) 0.9210(4) 0.0657(15) Uani 1 1 d . . . 
H13 H -0.1373 -0.0618 0.9412 0.099 Uiso 1 1 calc R . . 
C14 C 0.0258(6) -0.0002(4) 0.8501(4) 0.0610(14) Uani 1 1 d . . . 
H14 H 0.0809 -0.0601 0.8213 0.091 Uiso 1 1 calc R . . 
C15 C 0.0737(5) 0.0902(4) 0.8220(3) 0.0512(12) Uani 1 1 d . . . 
H15 H 0.1628 0.0902 0.7749 0.077 Uiso 1 1 calc R . . 
C16 C 0.6827(5) 0.4403(3) 0.5056(3) 0.0476(11) Uani 1 1 d . . . 
H16 H 0.5870 0.4379 0.5443 0.071 Uiso 1 1 calc R . . 
C17 C 0.7276(6) 0.5329(4) 0.4849(4) 0.0564(13) Uani 1 1 d . . . 
H17 H 0.6625 0.5919 0.5082 0.085 Uiso 1 1 calc R . . 
C18 C 0.8699(6) 0.5367(4) 0.4294(3) 0.0554(13) Uani 1 1 d . . . 
H18 H 0.9027 0.5982 0.4153 0.083 Uiso 1 1 calc R . . 
C19 C 0.9636(5) 0.4483(4) 0.3948(3) 0.0480(11) Uani 1 1 d . . . 
H19 H 1.0606 0.4495 0.3575 0.072 Uiso 1 1 calc R . . 
C20 C 0.9121(5) 0.3580(3) 0.4161(3) 0.0377(10) Uani 1 1 d . . . 
C21 C 0.9994(4) 0.2595(3) 0.3787(3) 0.0383(10) Uani 1 1 d . . . 
C22 C 1.1402(5) 0.2416(4) 0.3156(3) 0.0508(12) Uani 1 1 d . . . 
H22 H 1.1924 0.2943 0.2931 0.076 Uiso 1 1 calc R . . 
C23 C 1.2016(5) 0.1437(4) 0.2868(3) 0.0562(13) Uani 1 1 d . . . 
H23 H 1.2962 0.1304 0.2443 0.084 Uiso 1 1 calc R . . 
C24 C 1.1253(5) 0.0655(4) 0.3198(3) 0.0494(12) Uani 1 1 d . . . 
H24 H 1.1669 -0.0004 0.3001 0.074 Uiso 1 1 calc R . . 
C25 C 0.9835(4) 0.0874(3) 0.3835(3) 0.0371(9) Uani 1 1 d . . . 
C26 C 0.8827(4) 0.0153(3) 0.4266(3) 0.0360(9) Uani 1 1 d . . . 
C27 C 0.9165(5) -0.0870(3) 0.4104(3) 0.0478(11) Uani 1 1 d . . . 
H27 H 1.0082 -0.1155 0.3705 0.072 Uiso 1 1 calc R . . 
C28 C 0.8115(6) -0.1471(3) 0.4545(4) 0.0534(13) Uani 1 1 d . . . 
H28 H 0.8307 -0.2160 0.4428 0.080 Uiso 1 1 calc R . . 
C29 C 0.6794(5) -0.1037(3) 0.5153(3) 0.0489(11) Uani 1 1 d . . . 
H29 H 0.6089 -0.1429 0.5466 0.073 Uiso 1 1 calc R . . 
C30 C 0.6524(5) -0.0002(3) 0.5297(3) 0.0412(10) Uani 1 1 d . . . 
H30 H 0.5629 0.0290 0.5714 0.062 Uiso 1 1 calc R . . 
C31 C 0.3459(4) 0.2646(3) 0.7242(3) 0.0310(9) Uani 1 1 d . . . 
C32 C 0.3699(5) 0.2580(3) 0.8150(3) 0.0422(10) Uani 1 1 d . . . 
C33 C 0.5319(5) 0.2303(4) 0.8028(3) 0.0499(12) Uani 1 1 d . . . 
C34 C 0.6028(4) 0.2224(3) 0.7005(3) 0.0374(10) Uani 1 1 d . . . 
C35 C 0.4866(4) 0.2438(3) 0.6546(3) 0.0301(9) Uani 1 1 d . . . 

loop_ 
_atom_site_aniso_label 
_atom_site_aniso_U_11 
_atom_site_aniso_U_22 
_atom_site_aniso_U_33 
_atom_site_aniso_U_23 
_atom_site_aniso_U_13 
_atom_site_aniso_U_12 
Cu1 0.0262(3) 0.0443(3) 0.0358(3) -0.0072(2) -0.0018(2) 0.0006(2) 
Cu2 0.0263(3) 0.0289(3) 0.0376(3) -0.0028(2) -0.0019(2) -0.0006(2) 
O1 0.0243(14) 0.0520(18) 0.0324(15) -0.0061(13) -0.0055(12) 0.0007(12) 
O2 0.0436(19) 0.093(3) 0.0350(18) -0.0159(17) -0.0095(15) 0.0044(18) 
O3 0.053(2) 0.151(4) 0.057(2) -0.015(2) -0.034(2) 0.006(2) 
O4 0.0235(16) 0.062(2) 0.060(2) -0.0145(16) -0.0100(14) 0.0047(14) 
O5 0.0268(14) 0.0407(16) 0.0323(16) -0.0037(12) -0.0035(12) -0.0012(12) 
O6 0.0404(18) 0.056(2) 0.065(2) -0.0005(16) -0.0247(16) -0.0064(15) 
O7 0.076(3) 0.069(2) 0.055(2) 0.0046(18) -0.0281(19) -0.006(2) 
O8 0.446(18) 0.311(13) 0.106(6) 0.016(7) -0.006(8) 0.313(14) 
O9 0.154(7) 0.312(12) 0.222(10) -0.173(9) 0.081(6) -0.150(9) 
O10 0.081(4) 0.165(6) 0.141(5) -0.056(4) 0.004(4) -0.035(4) 
O11 0.170(7) 0.091(4) 0.300(11) -0.061(5) -0.109(7) -0.004(4) 
O12 0.102(4) 0.136(5) 0.066(3) 0.024(3) 0.001(3) 0.025(3) 
O13 0.144(5) 0.090(4) 0.105(4) 0.032(3) -0.013(4) -0.019(3) 
O14 0.153(6) 0.296(10) 0.104(5) 0.058(5) -0.034(4) -0.117(6) 
N1 0.038(2) 0.045(2) 0.039(2) -0.0059(16) -0.0142(17) 0.0006(17) 
N2 0.0308(18) 0.050(2) 0.0318(19) -0.0050(16) -0.0068(15) 0.0006(17) 
N3 0.036(2) 0.048(2) 0.038(2) -0.0036(17) -0.0096(16) -0.0029(17) 
N4 0.0352(19) 0.0344(19) 0.044(2) -0.0014(16) -0.0080(16) -0.0035(16) 
N5 0.0280(17) 0.0343(19) 0.0337(18) 0.0015(15) -0.0056(14) 0.0005(15) 
N6 0.0310(18) 0.0314(18) 0.0352(18) 0.0003(14) -0.0079(15) -0.0008(15) 
N7 0.057(4) 0.139(6) 0.057(3) -0.032(4) -0.009(3) 0.038(4) 
N8 0.053(3) 0.062(3) 0.092(4) 0.000(3) 0.004(3) 0.011(3) 
C1 0.052(3) 0.054(3) 0.048(3) -0.003(2) -0.017(2) -0.013(2) 
C2 0.080(4) 0.058(3) 0.054(3) 0.004(3) -0.028(3) -0.020(3) 
C3 0.106(5) 0.047(3) 0.059(3) -0.001(3) -0.038(4) -0.011(3) 
C4 0.080(4) 0.049(3) 0.047(3) -0.013(2) -0.023(3) 0.012(3) 
C5 0.046(3) 0.048(3) 0.034(2) -0.007(2) -0.016(2) 0.005(2) 
C6 0.034(2) 0.064(3) 0.032(2) -0.011(2) -0.0104(19) 0.010(2) 
C7 0.046(3) 0.074(4) 0.045(3) -0.019(3) -0.010(2) 0.014(3) 
C8 0.037(3) 0.098(4) 0.040(3) -0.013(3) -0.003(2) 0.008(3) 
C9 0.039(3) 0.088(4) 0.040(3) 0.004(3) -0.005(2) -0.010(3) 
C10 0.033(2) 0.066(3) 0.032(2) 0.000(2) -0.0094(19) -0.004(2) 
C11 0.038(2) 0.056(3) 0.038(2) 0.008(2) -0.016(2) -0.009(2) 
C12 0.049(3) 0.070(4) 0.055(3) 0.015(3) -0.019(2) -0.018(3) 
C13 0.067(4) 0.059(3) 0.079(4) 0.013(3) -0.031(3) -0.018(3) 
C14 0.070(4) 0.050(3) 0.068(4) 0.000(3) -0.030(3) -0.007(3) 
C15 0.050(3) 0.051(3) 0.052(3) -0.003(2) -0.017(2) -0.001(2) 
C16 0.045(3) 0.039(3) 0.054(3) -0.004(2) -0.009(2) -0.001(2) 
C17 0.073(4) 0.036(3) 0.062(3) -0.002(2) -0.024(3) -0.006(2) 
C18 0.076(4) 0.043(3) 0.056(3) 0.009(2) -0.027(3) -0.023(3) 
C19 0.050(3) 0.050(3) 0.051(3) 0.013(2) -0.018(2) -0.023(2) 
C20 0.038(2) 0.044(2) 0.034(2) 0.0073(18) -0.0137(19) -0.0101(19) 
C21 0.033(2) 0.046(3) 0.036(2) 0.0074(19) -0.0104(18) -0.0093(19) 
C22 0.030(2) 0.067(3) 0.051(3) 0.013(2) -0.006(2) -0.009(2) 
C23 0.029(2) 0.078(4) 0.047(3) 0.005(3) 0.001(2) 0.005(2) 
C24 0.035(2) 0.057(3) 0.045(3) -0.009(2) -0.006(2) 0.013(2) 
C25 0.030(2) 0.043(2) 0.035(2) -0.0068(18) -0.0103(18) 0.0051(18) 
C26 0.036(2) 0.035(2) 0.036(2) -0.0046(18) -0.0143(19) 0.0037(18) 
C27 0.049(3) 0.041(3) 0.053(3) -0.014(2) -0.021(2) 0.011(2) 
C28 0.072(3) 0.031(2) 0.065(3) -0.006(2) -0.037(3) 0.000(2) 
C29 0.056(3) 0.037(2) 0.060(3) 0.005(2) -0.025(3) -0.014(2) 
C30 0.042(2) 0.037(2) 0.044(3) -0.0001(19) -0.013(2) -0.005(2) 
C31 0.024(2) 0.033(2) 0.034(2) -0.0079(17) -0.0057(16) 0.0005(16) 
C32 0.035(2) 0.053(3) 0.034(2) -0.013(2) -0.007(2) 0.002(2) 
C33 0.038(3) 0.068(3) 0.046(3) -0.011(2) -0.020(2) 0.000(2) 
C34 0.031(2) 0.035(2) 0.045(2) -0.0079(19) -0.0108(19) -0.0005(18) 
C35 0.0241(19) 0.026(2) 0.037(2) -0.0049(16) -0.0050(17) -0.0023(16) 

_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 N2 1.937(3) . ? 
Cu1 O1 1.959(3) . ? 
Cu1 N3 2.024(4) . ? 
Cu1 N1 2.047(4) . ? 
Cu1 O6 2.425(3) . ? 
Cu1 O2 2.529(3) . ? 
Cu2 N5 1.944(3) . ? 
Cu2 O5 1.955(3) . ? 
Cu2 N4 2.036(3) . ? 
Cu2 N6 2.038(3) . ? 
Cu2 O7 2.350(3) . ? 
Cu2 O4 2.597(3) . ? 
O1 C31 1.272(5) . ? 
O2 C32 1.234(5) . ? 
O3 C33 1.209(5) . ? 
O4 C34 1.239(5) . ? 
O5 C35 1.274(5) . ? 
O6 H61 0.8251 . ? 
O6 H62 0.9465 . ? 
O7 H71 0.9549 . ? 
O7 H72 0.8806 . ? 
O8 N7 1.084(8) . ? 
O9 N7 1.119(10) . ? 
O10 N7 1.206(7) . ? 
O11 N8 1.183(8) . ? 
O12 N8 1.238(7) . ? 
O13 N8 1.195(7) . ? 
N1 C1 1.340(6) . ? 
N1 C5 1.353(5) . ? 
N2 C6 1.336(6) . ? 
N2 C10 1.337(6) . ? 
N3 C15 1.346(6) . ? 
N3 C11 1.351(5) . ? 
N4 C16 1.346(5) . ? 
N4 C20 1.354(5) . ? 
N5 C25 1.334(5) . ? 
N5 C21 1.344(5) . ? 
N6 C30 1.335(5) . ? 
N6 C26 1.358(5) . ? 
C1 C2 1.380(7) . ? 
C1 H1 0.9300 . ? 
C2 C3 1.367(8) . ? 
C2 H2 0.9300 . ? 
C3 C4 1.377(8) . ? 
C3 H3 0.9300 . ? 
C4 C5 1.377(6) . ? 
C4 H4 0.9300 . ? 
C5 C6 1.482(7) . ? 
C6 C7 1.392(6) . ? 
C7 C8 1.361(8) . ? 
C7 H7 0.9300 . ? 
C8 C9 1.380(8) . ? 
C8 H8 0.9300 . ? 
C9 C10 1.390(6) . ? 
C9 H9 0.9300 . ? 
C10 C11 1.483(6) . ? 
C11 C12 1.375(7) . ? 
C12 C13 1.388(8) . ? 
C12 H12 0.9300 . ? 
C13 C14 1.373(8) . ? 
C13 H13 0.9300 . ? 
C14 C15 1.378(7) . ? 
C14 H14 0.9300 . ? 
C15 H15 0.9300 . ? 
C16 C17 1.380(6) . ? 
C16 H16 0.9300 . ? 
C17 C18 1.373(7) . ? 
C17 H17 0.9300 . ? 
C18 C19 1.378(7) . ? 
C18 H18 0.9300 . ? 
C19 C20 1.378(6) . ? 
C19 H19 0.9300 . ? 
C20 C21 1.477(6) . ? 
C21 C22 1.383(6) . ? 
C22 C23 1.381(7) . ? 
C22 H22 0.9300 . ? 
C23 C24 1.374(7) . ? 
C23 H23 0.9300 . ? 
C24 C25 1.396(6) . ? 
C24 H24 0.9300 . ? 
C25 C26 1.477(6) . ? 
C26 C27 1.377(6) . ? 
C27 C28 1.390(7) . ? 
C27 H27 0.9300 . ? 
C28 C29 1.369(7) . ? 
C28 H28 0.9300 . ? 
C29 C30 1.389(6) . ? 
C29 H29 0.9300 . ? 
C30 H30 0.9300 . ? 
C31 C35 1.427(5) . ? 
C31 C32 1.448(6) . ? 
C32 C33 1.481(6) . ? 
C33 C34 1.487(6) . ? 
C34 C35 1.452(6) . ? 

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 
N2 Cu1 O1 174.66(13) . . ? 
N2 Cu1 N3 80.04(15) . . ? 
O1 Cu1 N3 100.80(13) . . ? 
N2 Cu1 N1 79.68(15) . . ? 
O1 Cu1 N1 99.94(13) . . ? 
N3 Cu1 N1 158.89(14) . . ? 
N2 Cu1 O6 88.56(13) . . ? 
O1 Cu1 O6 86.16(11) . . ? 
N3 Cu1 O6 90.21(13) . . ? 
N1 Cu1 O6 95.07(12) . . ? 
N2 Cu1 O2 108.49(12) . . ? 
O1 Cu1 O2 76.82(10) . . ? 
N3 Cu1 O2 90.57(13) . . ? 
N1 Cu1 O2 90.34(13) . . ? 
O6 Cu1 O2 162.80(10) . . ? 
N5 Cu2 O5 178.56(12) . . ? 
N5 Cu2 N4 79.79(14) . . ? 
O5 Cu2 N4 99.92(13) . . ? 
N5 Cu2 N6 79.64(13) . . ? 
O5 Cu2 N6 100.74(12) . . ? 
N4 Cu2 N6 159.05(13) . . ? 
N5 Cu2 O7 90.18(13) . . ? 
O5 Cu2 O7 88.42(12) . . ? 
N4 Cu2 O7 91.36(13) . . ? 
N6 Cu2 O7 92.63(13) . . ? 
N5 Cu2 O4 105.55(11) . . ? 
O5 Cu2 O4 75.85(10) . . ? 
N4 Cu2 O4 91.67(12) . . ? 
N6 Cu2 O4 90.04(12) . . ? 
O7 Cu2 O4 164.27(11) . . ? 
C31 O1 Cu1 117.1(2) . . ? 
C32 O2 Cu1 99.4(3) . . ? 
C34 O4 Cu2 98.5(3) . . ? 
C35 O5 Cu2 118.3(2) . . ? 
Cu1 O6 H61 130.1 . . ? 
Cu1 O6 H62 130.0 . . ? 
H61 O6 H62 93.1 . . ? 
Cu2 O7 H71 130.3 . . ? 
Cu2 O7 H72 125.2 . . ? 
H71 O7 H72 103.7 . . ? 
C1 N1 C5 118.5(4) . . ? 
C1 N1 Cu1 127.5(3) . . ? 
C5 N1 Cu1 114.0(3) . . ? 
C6 N2 C10 122.6(4) . . ? 
C6 N2 Cu1 118.8(3) . . ? 
C10 N2 Cu1 118.3(3) . . ? 
C15 N3 C11 118.3(4) . . ? 
C15 N3 Cu1 127.0(3) . . ? 
C11 N3 Cu1 114.7(3) . . ? 
C16 N4 C20 118.3(4) . . ? 
C16 N4 Cu2 127.3(3) . . ? 
C20 N4 Cu2 114.4(3) . . ? 
C25 N5 C21 122.3(3) . . ? 
C25 N5 Cu2 118.8(3) . . ? 
C21 N5 Cu2 118.7(3) . . ? 
C30 N6 C26 118.8(3) . . ? 
C30 N6 Cu2 127.0(3) . . ? 
C26 N6 Cu2 114.1(3) . . ? 
O8 N7 O9 116.6(13) . . ? 
O8 N7 O10 125.9(15) . . ? 
O9 N7 O10 117.4(10) . . ? 
O11 N8 O13 118.9(8) . . ? 
O11 N8 O12 122.8(7) . . ? 
O13 N8 O12 118.3(7) . . ? 
N1 C1 C2 122.2(5) . . ? 
N1 C1 H1 118.9 . . ? 
C2 C1 H1 118.9 . . ? 
C3 C2 C1 118.9(5) . . ? 
C3 C2 H2 120.5 . . ? 
C1 C2 H2 120.5 . . ? 
C2 C3 C4 119.6(5) . . ? 
C2 C3 H3 120.2 . . ? 
C4 C3 H3 120.2 . . ? 
C3 C4 C5 119.0(5) . . ? 
C3 C4 H4 120.5 . . ? 
C5 C4 H4 120.5 . . ? 
N1 C5 C4 121.7(5) . . ? 
N1 C5 C6 113.8(4) . . ? 
C4 C5 C6 124.4(4) . . ? 
N2 C6 C7 119.6(5) . . ? 
N2 C6 C5 113.2(4) . . ? 
C7 C6 C5 127.2(5) . . ? 
C8 C7 C6 118.5(5) . . ? 
C8 C7 H7 120.7 . . ? 
C6 C7 H7 120.7 . . ? 
C7 C8 C9 121.4(5) . . ? 
C7 C8 H8 119.3 . . ? 
C9 C8 H8 119.3 . . ? 
C8 C9 C10 118.2(5) . . ? 
C8 C9 H9 120.9 . . ? 
C10 C9 H9 120.9 . . ? 
N2 C10 C9 119.6(5) . . ? 
N2 C10 C11 113.2(4) . . ? 
C9 C10 C11 127.1(5) . . ? 
N3 C11 C12 122.2(4) . . ? 
N3 C11 C10 113.4(4) . . ? 
C12 C11 C10 124.4(4) . . ? 
C11 C12 C13 119.0(5) . . ? 
C11 C12 H12 120.5 . . ? 
C13 C12 H12 120.5 . . ? 
C14 C13 C12 119.0(5) . . ? 
C14 C13 H13 120.5 . . ? 
C12 C13 H13 120.5 . . ? 
C13 C14 C15 119.4(5) . . ? 
C13 C14 H14 120.3 . . ? 
C15 C14 H14 120.3 . . ? 
N3 C15 C14 122.1(5) . . ? 
N3 C15 H15 119.0 . . ? 
C14 C15 H15 119.0 . . ? 
N4 C16 C17 122.3(4) . . ? 
N4 C16 H16 118.9 . . ? 
C17 C16 H16 118.9 . . ? 
C18 C17 C16 119.1(5) . . ? 
C18 C17 H17 120.5 . . ? 
C16 C17 H17 120.5 . . ? 
C17 C18 C19 119.3(4) . . ? 
C17 C18 H18 120.3 . . ? 
C19 C18 H18 120.3 . . ? 
C18 C19 C20 119.3(4) . . ? 
C18 C19 H19 120.4 . . ? 
C20 C19 H19 120.4 . . ? 
N4 C20 C19 121.8(4) . . ? 
N4 C20 C21 114.2(4) . . ? 
C19 C20 C21 124.0(4) . . ? 
N5 C21 C22 120.0(4) . . ? 
N5 C21 C20 112.9(3) . . ? 
C22 C21 C20 127.1(4) . . ? 
C23 C22 C21 118.4(4) . . ? 
C23 C22 H22 120.8 . . ? 
C21 C22 H22 120.8 . . ? 
C24 C23 C22 121.1(4) . . ? 
C24 C23 H23 119.4 . . ? 
C22 C23 H23 119.4 . . ? 
C23 C24 C25 118.3(4) . . ? 
C23 C24 H24 120.9 . . ? 
C25 C24 H24 120.9 . . ? 
N5 C25 C24 119.9(4) . . ? 
N5 C25 C26 113.1(3) . . ? 
C24 C25 C26 127.0(4) . . ? 
N6 C26 C27 121.7(4) . . ? 
N6 C26 C25 113.9(3) . . ? 
C27 C26 C25 124.4(4) . . ? 
C26 C27 C28 119.0(4) . . ? 
C26 C27 H27 120.5 . . ? 
C28 C27 H27 120.5 . . ? 
C29 C28 C27 119.3(4) . . ? 
C29 C28 H28 120.4 . . ? 
C27 C28 H28 120.4 . . ? 
C28 C29 C30 119.1(4) . . ? 
C28 C29 H29 120.5 . . ? 
C30 C29 H29 120.5 . . ? 
N6 C30 C29 122.1(4) . . ? 
N6 C30 H30 118.9 . . ? 
C29 C30 H30 118.9 . . ? 
O1 C31 C35 128.4(4) . . ? 
O1 C31 C32 122.6(3) . . ? 
C35 C31 C32 109.0(3) . . ? 
O2 C32 C31 124.0(4) . . ? 
O2 C32 C33 127.3(4) . . ? 
C31 C32 C33 108.7(4) . . ? 
O3 C33 C32 127.5(4) . . ? 
O3 C33 C34 127.3(4) . . ? 
C32 C33 C34 105.2(4) . . ? 
O4 C34 C35 124.1(4) . . ? 
O4 C34 C33 127.2(4) . . ? 
C35 C34 C33 108.7(3) . . ? 
O5 C35 C31 128.4(3) . . ? 
O5 C35 C34 123.2(3) . . ? 
C31 C35 C34 108.5(3) . . ? 

_diffrn_measured_fraction_theta_max    0.996 
_diffrn_reflns_theta_full              23.95 
_diffrn_measured_fraction_theta_full   0.996 
_refine_diff_density_max    0.838 
_refine_diff_density_min   -0.669 
_refine_diff_density_rms    0.070 

#===END


data_cuphcrtf

_database_code_CSD	178405


_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 		    'C72 H40 Cu3 F6 N10 O16 S2' 
_chemical_formula_weight          1669.88 

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' 
'F'  'F'   0.0171   0.0103 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'S'  'S'   0.1246   0.1234 
'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    'C 2/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                    28.2425(6) 
_cell_length_b                    10.9029(5) 
_cell_length_c                    21.8194(9) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  102.604(2) 
_cell_angle_gamma                 90.00 
_cell_volume                      6556.8(4) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       4
_cell_measurement_theta_max       25 

_exptl_crystal_description        prism
_exptl_crystal_colour             green
_exptl_crystal_size_max           0.25
_exptl_crystal_size_mid           0.10
_exptl_crystal_size_min           0.08
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.692 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              3372 
_exptl_absorpt_coefficient_mu     1.127 
_exptl_absorpt_correction_type    'empirical, SADABS'
_exptl_absorpt_correction_T_min   'ratio T_min/T_max 0.691378'
_exptl_absorpt_correction_T_max   'see above'
_exptl_absorpt_process_details    ? 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       173(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   '2K SMART CCD'
_diffrn_measurement_method        \w
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          
'50 first frames remeasured at end of experiment' 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         1
_diffrn_reflns_number             19107 
_diffrn_reflns_av_R_equivalents   0.1339 
_diffrn_reflns_av_sigmaI/netI     0.1609 
_diffrn_reflns_limit_h_min        -33 
_diffrn_reflns_limit_h_max        33 
_diffrn_reflns_limit_k_min        -12 
_diffrn_reflns_limit_k_max        12 
_diffrn_reflns_limit_l_min        -21 
_diffrn_reflns_limit_l_max        25 
_diffrn_reflns_theta_min          1.48 
_diffrn_reflns_theta_max          25.00 
_reflns_number_total              5762 
_reflns_number_gt                 2392 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        'SMART, version 4.0'
_computing_cell_refinement        'SAINT, version 4.0'
_computing_data_reduction         'SAINT, version 4.0'
_computing_structure_solution     'SHELXS-86 (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^)+(0.0667P)^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     'riding model'
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          5762 
_refine_ls_number_parameters      312 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.2315 
_refine_ls_R_factor_gt            0.0873 
_refine_ls_wR_factor_ref          0.1934 
_refine_ls_wR_factor_gt           0.1464 
_refine_ls_goodness_of_fit_ref    0.997 
_refine_ls_restrained_S_all       0.997 
_refine_ls_shift/su_max           0.000 
_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 0.13454(4) 0.10528(11) 0.37593(5) 0.0209(3) Uani 1 1 d . . . 
Cu2 Cu 0.0000 0.09533(15) 0.2500 0.0229(5) Uani 1 2 d S . . 
S1 S 0.16978(10) 0.1133(3) 0.11520(13) 0.0355(7) Uani 1 1 d . . . 
F1 F 0.1957(3) 0.2244(6) 0.0212(4) 0.097(3) Uani 1 1 d . . . 
F2 F 0.1342(3) 0.3019(7) 0.0474(4) 0.092(3) Uani 1 1 d . . . 
F3 F 0.2030(2) 0.3345(6) 0.1038(3) 0.071(2) Uani 1 1 d . . . 
O1 O 0.08421(19) 0.1531(5) 0.3022(3) 0.0205(16) Uani 1 1 d . . . 
O2 O 0.0161(2) 0.2210(5) 0.1927(3) 0.0234(16) Uani 1 1 d . . . 
O3 O 0.0567(2) 0.4254(6) 0.1291(3) 0.0308(18) Uani 1 1 d . . . 
O4 O 0.1551(2) 0.4761(6) 0.2044(3) 0.0365(18) Uani 1 1 d . . . 
O5 O 0.1734(2) 0.2964(6) 0.3106(3) 0.0344(18) Uani 1 1 d . . . 
O6 O 0.1452(3) 0.1574(6) 0.1607(4) 0.061(2) Uani 1 1 d . . . 
O7 O 0.2204(3) 0.0780(7) 0.1404(4) 0.060(2) Uani 1 1 d . . . 
O8 O 0.1438(3) 0.0298(6) 0.0690(3) 0.052(2) Uani 1 1 d . . . 
N1 N 0.1117(3) 0.2286(6) 0.4320(3) 0.022(2) Uani 1 1 d . . . 
N2 N 0.1914(2) 0.0938(7) 0.4498(3) 0.0192(18) Uani 1 1 d . . . 
N3 N 0.0935(3) -0.0599(7) 0.3969(3) 0.025(2) Uani 1 1 d . . . 
N4 N 0.1613(3) -0.0239(6) 0.3272(3) 0.0205(19) Uani 1 1 d . . . 
N5 N 0.0311(3) -0.0429(7) 0.2129(4) 0.025(2) Uani 1 1 d . . . 
C1 C 0.0696(3) 0.2908(8) 0.4227(4) 0.027(3) Uiso 1 1 d . . . 
H1 H 0.0470 0.2804 0.3851 0.040 Uiso 1 1 calc R . . 
C2 C 0.0590(3) 0.3702(8) 0.4675(4) 0.026(2) Uiso 1 1 d . . . 
H2 H 0.0297 0.4126 0.4596 0.039 Uiso 1 1 calc R . . 
C3 C 0.0915(3) 0.3862(9) 0.5234(4) 0.026(2) Uiso 1 1 d . . . 
H3 H 0.0841 0.4393 0.5534 0.039 Uiso 1 1 calc R . . 
C4 C 0.1349(3) 0.3239(8) 0.5355(4) 0.020(2) Uiso 1 1 d . . . 
C5 C 0.1713(3) 0.3310(8) 0.5929(4) 0.025(2) Uiso 1 1 d . . . 
H5 H 0.1673 0.3858 0.6241 0.038 Uiso 1 1 calc R . . 
C6 C 0.2112(3) 0.2594(8) 0.6024(4) 0.028(3) Uiso 1 1 d . . . 
H6 H 0.2334 0.2641 0.6407 0.042 Uiso 1 1 calc R . . 
C7 C 0.2206(3) 0.1765(8) 0.5557(4) 0.020(2) Uiso 1 1 d . . . 
C8 C 0.2616(3) 0.0999(8) 0.5630(4) 0.023(2) Uiso 1 1 d . . . 
H8 H 0.2854 0.1019 0.5999 0.035 Uiso 1 1 calc R . . 
C9 C 0.2658(3) 0.0229(8) 0.5153(4) 0.025(2) Uiso 1 1 d . . . 
H9 H 0.2924 -0.0294 0.5198 0.038 Uiso 1 1 calc R . . 
C10 C 0.2301(3) 0.0226(8) 0.4593(4) 0.021(2) Uiso 1 1 d . . . 
H10 H 0.2339 -0.0304 0.4274 0.031 Uiso 1 1 calc R . . 
C11 C 0.1860(3) 0.1696(8) 0.4984(4) 0.016(2) Uiso 1 1 d . . . 
C12 C 0.1437(3) 0.2440(8) 0.4882(4) 0.017(2) Uiso 1 1 d . . . 
C13 C 0.0596(3) -0.0743(9) 0.4284(4) 0.032(3) Uiso 1 1 d . . . 
H13 H 0.0467 -0.0049 0.4434 0.048 Uiso 1 1 calc R . . 
C14 C 0.0417(4) -0.1907(10) 0.4409(5) 0.045(3) Uiso 1 1 d . . . 
H14 H 0.0179 -0.1982 0.4641 0.067 Uiso 1 1 calc R . . 
C15 C 0.0605(4) -0.2923(11) 0.4175(5) 0.055(3) Uiso 1 1 d . . . 
H15 H 0.0483 -0.3694 0.4237 0.082 Uiso 1 1 calc R . . 
C16 C 0.0977(3) -0.2822(9) 0.3845(4) 0.030(3) Uiso 1 1 d . . . 
C17 C 0.1210(4) -0.3812(11) 0.3627(5) 0.047(3) Uiso 1 1 d . . . 
H17 H 0.1119 -0.4605 0.3708 0.071 Uiso 1 1 calc R . . 
C18 C 0.1559(4) -0.3661(10) 0.3307(5) 0.044(3) Uiso 1 1 d . . . 
H18 H 0.1710 -0.4348 0.3183 0.066 Uiso 1 1 calc R . . 
C19 C 0.1709(3) -0.2446(9) 0.3147(4) 0.026(2) Uiso 1 1 d . . . 
C20 C 0.2048(3) -0.2217(9) 0.2792(4) 0.029(3) Uiso 1 1 d . . . 
H20 H 0.2202 -0.2871 0.2643 0.043 Uiso 1 1 calc R . . 
C21 C 0.2162(3) -0.1029(9) 0.2654(4) 0.033(3) Uiso 1 1 d . . . 
H21 H 0.2384 -0.0872 0.2405 0.049 Uiso 1 1 calc R . . 
C22 C 0.1927(3) -0.0059(9) 0.2905(4) 0.026(3) Uiso 1 1 d . . . 
H22 H 0.1997 0.0743 0.2810 0.039 Uiso 1 1 calc R . . 
C23 C 0.1492(3) -0.1429(8) 0.3385(4) 0.020(2) Uiso 1 1 d . . . 
C24 C 0.1119(3) -0.1596(9) 0.3747(4) 0.023(2) Uiso 1 1 d . . . 
C25 C 0.0642(3) -0.0389(9) 0.1769(4) 0.028(3) Uiso 1 1 d . . . 
H25 H 0.0734 0.0367 0.1634 0.042 Uiso 1 1 calc R . . 
C26 C 0.0852(3) -0.1458(9) 0.1594(4) 0.030(3) Uiso 1 1 d . . . 
H26 H 0.1086 -0.1402 0.1354 0.045 Uiso 1 1 calc R . . 
C27 C 0.0716(3) -0.2589(10) 0.1772(4) 0.033(3) Uiso 1 1 d . . . 
H27 H 0.0854 -0.3297 0.1651 0.050 Uiso 1 1 calc R . . 
C28 C 0.0362(3) -0.2668(9) 0.2141(4) 0.028(3) Uiso 1 1 d . . . 
C29 C 0.0171(3) -0.3784(9) 0.2323(4) 0.040(3) Uiso 1 1 d . . . 
H29 H 0.0281 -0.4527 0.2197 0.060 Uiso 1 1 calc R . . 
C30 C 0.0176(3) -0.1545(8) 0.2308(4) 0.021(2) Uiso 1 1 d . . . 
C31 C 0.0914(3) 0.2399(8) 0.2647(4) 0.018(2) Uiso 1 1 d . . . 
C32 C 0.0570(3) 0.2737(8) 0.2087(4) 0.015(2) Uiso 1 1 d . . . 
C33 C 0.0765(3) 0.3712(8) 0.1766(4) 0.021(2) Uiso 1 1 d . . . 
C34 C 0.1271(3) 0.3975(9) 0.2151(4) 0.022(2) Uiso 1 1 d . . . 
C35 C 0.1360(3) 0.3083(9) 0.2694(4) 0.026(2) Uiso 1 1 d . . . 
C36 C 0.1772(4) 0.2485(10) 0.0701(5) 0.037(3) 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 0.0245(6) 0.0188(7) 0.0188(7) -0.0019(6) 0.0035(5) 0.0019(6) 
Cu2 0.0279(10) 0.0165(10) 0.0275(10) 0.000 0.0131(8) 0.000 
S1 0.0438(17) 0.0302(17) 0.0372(17) -0.0041(15) 0.0191(14) -0.0080(16) 
F1 0.180(8) 0.054(5) 0.088(6) 0.010(4) 0.096(6) 0.011(5) 
F2 0.091(6) 0.074(6) 0.099(6) 0.022(5) -0.006(5) 0.024(5) 
F3 0.081(5) 0.059(5) 0.074(5) 0.003(4) 0.017(4) -0.040(4) 
O1 0.020(3) 0.022(4) 0.021(4) 0.004(3) 0.007(3) 0.005(3) 
O2 0.024(4) 0.016(4) 0.028(4) 0.001(3) 0.000(3) -0.009(3) 
O3 0.030(4) 0.036(5) 0.027(4) 0.011(3) 0.007(3) 0.006(3) 
O4 0.038(4) 0.032(4) 0.041(5) 0.002(4) 0.012(4) -0.021(4) 
O5 0.028(4) 0.035(5) 0.030(4) -0.007(3) -0.014(3) -0.005(3) 
O6 0.090(6) 0.035(5) 0.079(6) -0.019(4) 0.067(5) -0.011(4) 
O7 0.052(5) 0.057(6) 0.071(6) 0.000(5) 0.015(4) 0.009(5) 
O8 0.062(5) 0.032(5) 0.062(6) -0.025(4) 0.012(4) -0.014(4) 
N1 0.030(5) 0.017(5) 0.019(5) 0.004(4) 0.008(4) 0.002(4) 
N2 0.015(4) 0.026(5) 0.018(4) 0.004(4) 0.007(3) 0.002(4) 
N3 0.021(4) 0.031(5) 0.023(5) 0.000(4) 0.005(4) 0.003(4) 
N4 0.031(5) 0.017(5) 0.012(4) 0.005(4) 0.002(4) -0.004(4) 
N5 0.026(5) 0.011(5) 0.040(5) 0.003(4) 0.011(4) -0.001(4) 

_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 O1 1.970(5) . ? 
Cu1 N4 2.009(7) . ? 
Cu1 N2 2.015(7) . ? 
Cu1 N1 2.016(7) . ? 
Cu1 N3 2.241(7) . ? 
Cu1 O5 2.875(7) . ? 
Cu2 O2 1.974(6) 2 ? 
Cu2 O2 1.974(6) . ? 
Cu2 N5 2.002(7) 2 ? 
Cu2 N5 2.002(7) . ? 
Cu2 O1 2.484(5) . ? 
Cu2 O1 2.484(5) 2 ? 
S1 O6 1.413(7) . ? 
S1 O8 1.436(7) . ? 
S1 O7 1.466(7) . ? 
S1 C36 1.810(11) . ? 
F1 C36 1.311(11) . ? 
F2 C36 1.340(11) . ? 
F3 C36 1.310(11) . ? 
O1 C31 1.296(9) . ? 
O2 C32 1.270(9) . ? 
O3 C33 1.219(10) . ? 
O4 C34 1.222(10) . ? 
O5 C35 1.235(10) . ? 
N1 C1 1.344(10) . ? 
N1 C12 1.368(10) . ? 
N2 C10 1.320(10) . ? 
N2 C11 1.378(10) . ? 
N3 C13 1.305(10) . ? 
N3 C24 1.340(10) . ? 
N4 C22 1.333(10) . ? 
N4 C23 1.378(10) . ? 
N5 C25 1.348(11) . ? 
N5 C30 1.358(10) . ? 
C1 C2 1.387(12) . ? 
C1 H1 0.9300 . ? 
C2 C3 1.367(11) . ? 
C2 H2 0.9300 . ? 
C3 C4 1.377(11) . ? 
C3 H3 0.9300 . ? 
C4 C12 1.413(11) . ? 
C4 C5 1.440(11) . ? 
C5 C6 1.349(11) . ? 
C5 H5 0.9300 . ? 
C6 C7 1.430(12) . ? 
C6 H6 0.9300 . ? 
C7 C8 1.408(11) . ? 
C7 C11 1.411(11) . ? 
C8 C9 1.363(11) . ? 
C8 H8 0.9300 . ? 
C9 C10 1.404(11) . ? 
C9 H9 0.9300 . ? 
C10 H10 0.9300 . ? 
C11 C12 1.419(11) . ? 
C13 C14 1.414(13) . ? 
C13 H13 0.9300 . ? 
C14 C15 1.374(13) . ? 
C14 H14 0.9300 . ? 
C15 C16 1.400(13) . ? 
C15 H15 0.9300 . ? 
C16 C17 1.402(13) . ? 
C16 C24 1.426(12) . ? 
C17 C18 1.336(13) . ? 
C17 H17 0.9300 . ? 
C18 C19 1.456(13) . ? 
C18 H18 0.9300 . ? 
C19 C20 1.378(12) . ? 
C19 C23 1.420(12) . ? 
C20 C21 1.384(12) . ? 
C20 H20 0.9300 . ? 
C21 C22 1.420(12) . ? 
C21 H21 0.9300 . ? 
C22 H22 0.9300 . ? 
C23 C24 1.457(12) . ? 
C25 C26 1.397(12) . ? 
C25 H25 0.9300 . ? 
C26 C27 1.373(12) . ? 
C26 H26 0.9300 . ? 
C27 C28 1.416(12) . ? 
C27 H27 0.9300 . ? 
C28 C30 1.412(12) . ? 
C28 C29 1.423(12) . ? 
C29 C29 1.362(17) 2 ? 
C29 H29 0.9300 . ? 
C30 C30 1.431(16) 2 ? 
C31 C32 1.434(11) . ? 
C31 C35 1.449(12) . ? 
C32 C33 1.446(11) . ? 
C33 C34 1.518(12) . ? 
C34 C35 1.511(12) . ? 

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 
O1 Cu1 N4 92.3(3) . . ? 
O1 Cu1 N2 167.5(3) . . ? 
N4 Cu1 N2 93.1(3) . . ? 
O1 Cu1 N1 92.8(3) . . ? 
N4 Cu1 N1 174.8(3) . . ? 
N2 Cu1 N1 82.0(3) . . ? 
O1 Cu1 N3 93.8(2) . . ? 
N4 Cu1 N3 79.4(3) . . ? 
N2 Cu1 N3 98.3(3) . . ? 
N1 Cu1 N3 99.4(3) . . ? 
O1 Cu1 O5 71.9(2) . . ? 
N4 Cu1 O5 91.0(2) . . ? 
N2 Cu1 O5 96.8(2) . . ? 
N1 Cu1 O5 91.4(2) . . ? 
N3 Cu1 O5 162.5(2) . . ? 
O2 Cu2 O2 92.1(3) 2 . ? 
O2 Cu2 N5 94.8(3) 2 2 ? 
O2 Cu2 N5 163.9(3) . 2 ? 
O2 Cu2 N5 163.9(3) 2 . ? 
O2 Cu2 N5 94.8(3) . . ? 
N5 Cu2 N5 82.4(4) 2 . ? 
O2 Cu2 O1 82.1(2) 2 . ? 
O2 Cu2 O1 77.6(2) . . ? 
N5 Cu2 O1 117.8(2) 2 . ? 
N5 Cu2 O1 85.2(2) . . ? 
O2 Cu2 O1 77.6(2) 2 2 ? 
O2 Cu2 O1 82.1(2) . 2 ? 
N5 Cu2 O1 85.2(2) 2 2 ? 
N5 Cu2 O1 117.8(2) . 2 ? 
O1 Cu2 O1 150.6(3) . 2 ? 
O6 S1 O8 117.0(5) . . ? 
O6 S1 O7 114.4(5) . . ? 
O8 S1 O7 113.9(5) . . ? 
O6 S1 C36 103.8(5) . . ? 
O8 S1 C36 103.7(5) . . ? 
O7 S1 C36 101.4(5) . . ? 
C31 O1 Cu1 121.6(5) . . ? 
C31 O1 Cu2 99.3(5) . . ? 
Cu1 O1 Cu2 139.1(3) . . ? 
C32 O2 Cu2 117.5(6) . . ? 
C35 O5 Cu1 94.5(6) . . ? 
C1 N1 C12 117.6(8) . . ? 
C1 N1 Cu1 129.4(6) . . ? 
C12 N1 Cu1 112.9(6) . . ? 
C10 N2 C11 117.3(7) . . ? 
C10 N2 Cu1 130.6(6) . . ? 
C11 N2 Cu1 112.0(5) . . ? 
C13 N3 C24 118.7(8) . . ? 
C13 N3 Cu1 132.5(7) . . ? 
C24 N3 Cu1 108.6(6) . . ? 
C22 N4 C23 118.1(8) . . ? 
C22 N4 Cu1 126.2(6) . . ? 
C23 N4 Cu1 115.3(6) . . ? 
C25 N5 C30 118.1(8) . . ? 
C25 N5 Cu2 129.3(6) . . ? 
C30 N5 Cu2 112.5(6) . . ? 
N1 C1 C2 121.9(9) . . ? 
N1 C1 H1 119.1 . . ? 
C2 C1 H1 119.1 . . ? 
C3 C2 C1 120.2(9) . . ? 
C3 C2 H2 119.9 . . ? 
C1 C2 H2 119.9 . . ? 
C2 C3 C4 120.3(9) . . ? 
C2 C3 H3 119.9 . . ? 
C4 C3 H3 119.9 . . ? 
C3 C4 C12 117.1(8) . . ? 
C3 C4 C5 125.3(8) . . ? 
C12 C4 C5 117.5(8) . . ? 
C6 C5 C4 121.1(9) . . ? 
C6 C5 H5 119.4 . . ? 
C4 C5 H5 119.4 . . ? 
C5 C6 C7 122.3(9) . . ? 
C5 C6 H6 118.9 . . ? 
C7 C6 H6 118.9 . . ? 
C8 C7 C11 117.5(8) . . ? 
C8 C7 C6 124.7(8) . . ? 
C11 C7 C6 117.8(8) . . ? 
C9 C8 C7 119.1(8) . . ? 
C9 C8 H8 120.5 . . ? 
C7 C8 H8 120.5 . . ? 
C8 C9 C10 119.9(9) . . ? 
C8 C9 H9 120.0 . . ? 
C10 C9 H9 120.0 . . ? 
N2 C10 C9 123.3(9) . . ? 
N2 C10 H10 118.3 . . ? 
C9 C10 H10 118.3 . . ? 
N2 C11 C7 122.8(8) . . ? 
N2 C11 C12 117.0(7) . . ? 
C7 C11 C12 120.2(8) . . ? 
N1 C12 C4 122.9(8) . . ? 
N1 C12 C11 116.0(8) . . ? 
C4 C12 C11 121.0(8) . . ? 
N3 C13 C14 122.9(10) . . ? 
N3 C13 H13 118.5 . . ? 
C14 C13 H13 118.5 . . ? 
C15 C14 C13 118.0(10) . . ? 
C15 C14 H14 121.0 . . ? 
C13 C14 H14 121.0 . . ? 
C14 C15 C16 121.4(11) . . ? 
C14 C15 H15 119.3 . . ? 
C16 C15 H15 119.3 . . ? 
C15 C16 C17 125.1(10) . . ? 
C15 C16 C24 114.8(10) . . ? 
C17 C16 C24 120.1(9) . . ? 
C18 C17 C16 122.5(11) . . ? 
C18 C17 H17 118.7 . . ? 
C16 C17 H17 118.7 . . ? 
C17 C18 C19 121.6(10) . . ? 
C17 C18 H18 119.2 . . ? 
C19 C18 H18 119.2 . . ? 
C20 C19 C23 118.2(9) . . ? 
C20 C19 C18 125.0(9) . . ? 
C23 C19 C18 116.8(9) . . ? 
C19 C20 C21 121.0(9) . . ? 
C19 C20 H20 119.5 . . ? 
C21 C20 H20 119.5 . . ? 
C20 C21 C22 117.5(9) . . ? 
C20 C21 H21 121.2 . . ? 
C22 C21 H21 121.2 . . ? 
N4 C22 C21 123.4(9) . . ? 
N4 C22 H22 118.3 . . ? 
C21 C22 H22 118.3 . . ? 
N4 C23 C19 121.7(8) . . ? 
N4 C23 C24 116.8(8) . . ? 
C19 C23 C24 121.5(8) . . ? 
N3 C24 C16 124.2(9) . . ? 
N3 C24 C23 118.5(8) . . ? 
C16 C24 C23 117.3(9) . . ? 
N5 C25 C26 121.5(9) . . ? 
N5 C25 H25 119.3 . . ? 
C26 C25 H25 119.3 . . ? 
C27 C26 C25 120.7(9) . . ? 
C27 C26 H26 119.7 . . ? 
C25 C26 H26 119.7 . . ? 
C26 C27 C28 119.4(10) . . ? 
C26 C27 H27 120.3 . . ? 
C28 C27 H27 120.3 . . ? 
C30 C28 C27 116.3(9) . . ? 
C30 C28 C29 119.0(9) . . ? 
C27 C28 C29 124.6(9) . . ? 
C29 C29 C28 121.2(6) 2 . ? 
C29 C29 H29 119.4 2 . ? 
C28 C29 H29 119.4 . . ? 
N5 C30 C28 124.0(8) . . ? 
N5 C30 C30 116.3(5) . 2 ? 
C28 C30 C30 119.8(5) . 2 ? 
O1 C31 C32 123.8(8) . . ? 
O1 C31 C35 125.9(8) . . ? 
C32 C31 C35 110.1(8) . . ? 
O2 C32 C31 121.7(8) . . ? 
O2 C32 C33 128.3(8) . . ? 
C31 C32 C33 110.0(8) . . ? 
O3 C33 C32 127.9(8) . . ? 
O3 C33 C34 125.6(8) . . ? 
C32 C33 C34 106.5(8) . . ? 
O4 C34 C35 126.6(8) . . ? 
O4 C34 C33 126.6(8) . . ? 
C35 C34 C33 106.7(8) . . ? 
O5 C35 C31 126.1(9) . . ? 
O5 C35 C34 127.5(9) . . ? 
C31 C35 C34 106.4(8) . . ? 
F3 C36 F1 109.2(9) . . ? 
F3 C36 F2 104.1(9) . . ? 
F1 C36 F2 106.0(10) . . ? 
F3 C36 S1 113.2(8) . . ? 
F1 C36 S1 113.2(8) . . ? 
F2 C36 S1 110.5(8) . . ? 

_diffrn_measured_fraction_theta_max    0.999 
_diffrn_reflns_theta_full              25.00 
_diffrn_measured_fraction_theta_full   0.999 
_refine_diff_density_max    0.889 
_refine_diff_density_min   -0.515 
_refine_diff_density_rms    0.128 


#===END