# Supplementary Material (ESI) for Organic & Biomolecular Chemistry
# This journal is © The Royal Society of Chemistry 2005


data_global
_journal_name_full               Org.Biomol.Chem.

_journal_coden_Cambridge         0177

_publ_contact_author_name        'Dr Michael Gottschaldt'
_publ_contact_author_address     
;
Institute for Organic and Macromolecular Chemistry
Friedrich Schiller University Jena
Humboldtstrasse 10
Jena
07743
GERMANY
;

_publ_contact_author_email       MICHAEL.GOTTSCHALDT@UNI-JENA.DE

_publ_section_title              
;
Synthesis and crystal structure of a salen-type
copper(II) complex derived from
3,5'-O-dimethyl-2',3'-diamino-2',3'-dideoxy-beta-D-xylo-uridine
;
loop_
_publ_author_name
'Michael Gottschaldt'
'Helmar Gorls'
'Daniel Koth'

data_FO1968
_database_code_depnum_ccdc_archive 'CCDC 255327'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H56 Cu N4 O6'
_chemical_formula_weight         764.44

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           orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.4800(3)
_cell_length_b                   12.8012(4)
_cell_length_c                   28.1994(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4144.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    183(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1628
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.9829
_exptl_absorpt_correction_T_max  0.9886
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      183(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  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8961
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0758
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         27.47
_reflns_number_total             8961
_reflns_number_gt                7311
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97

_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^)+(0.0285P)^2^+3.5646P] 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    geom
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.012(12)
_refine_ls_number_reflns         8961
_refine_ls_number_parameters     469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_ref         0.1155
_refine_ls_wR_factor_gt          0.1039
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.002
_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
Cu Cu -0.29002(4) 1.17857(3) 0.268059(14) 0.02189(10) Uani 1 1 d . . .
O1 O -0.2308(2) 1.26305(17) 0.31765(8) 0.0264(6) Uani 1 1 d . . .
O2 O -0.32399(19) 1.29993(16) 0.23184(8) 0.0241(5) Uani 1 1 d . . .
O3 O -0.3549(2) 0.80370(18) 0.25241(8) 0.0264(5) Uani 1 1 d . . .
O4 O -0.2604(2) 0.9024(2) 0.16705(9) 0.0322(6) Uani 1 1 d . . .
O5 O 0.1333(2) 0.6378(2) 0.28927(9) 0.0336(6) Uani 1 1 d . . .
O6 O -0.1629(2) 0.79583(19) 0.36879(9) 0.0320(6) Uani 1 1 d . . .
N1 N -0.2419(2) 1.0517(2) 0.30091(10) 0.0224(6) Uani 1 1 d . . .
N2 N -0.3889(2) 1.08785(19) 0.22916(10) 0.0208(6) Uani 1 1 d . . .
N3 N -0.1698(2) 0.7939(2) 0.28777(10) 0.0243(7) Uani 1 1 d . . .
N4 N -0.0118(3) 0.7211(2) 0.32836(11) 0.0262(7) Uani 1 1 d . . .
C1 C -0.1799(3) 1.2362(3) 0.35704(12) 0.0244(8) Uani 1 1 d . . .
C2 C -0.1467(3) 1.3163(3) 0.38978(11) 0.0236(7) Uani 1 1 d . . .
C3 C -0.0874(3) 1.2873(3) 0.43051(13) 0.0281(8) Uani 1 1 d . . .
H3A H -0.0644 1.3411 0.4517 0.034 Uiso 1 1 calc R . .
C4 C -0.0588(3) 1.1835(3) 0.44279(12) 0.0307(8) Uani 1 1 d . . .
C5 C -0.0939(3) 1.1075(3) 0.41177(13) 0.0303(8) Uani 1 1 d . . .
H5A H -0.0771 1.0366 0.4191 0.036 Uiso 1 1 calc R . .
C6 C -0.1541(3) 1.1304(3) 0.36928(13) 0.0269(8) Uani 1 1 d . . .
C7 C -0.1868(3) 1.0432(3) 0.34007(12) 0.0270(8) Uani 1 1 d . . .
H7A H -0.1662 0.9751 0.3505 0.032 Uiso 1 1 calc R . .
C8 C 0.0085(3) 1.1614(3) 0.48877(13) 0.0322(9) Uani 1 1 d . . .
C9 C 0.0264(5) 1.0442(4) 0.49641(18) 0.0636(16) Uani 1 1 d . . .
H9A H 0.0693 1.0328 0.5260 0.095 Uiso 1 1 calc R . .
H9B H 0.0710 1.0153 0.4698 0.095 Uiso 1 1 calc R . .
H9C H -0.0495 1.0095 0.4983 0.095 Uiso 1 1 calc R . .
C10 C -0.0577(4) 1.2079(5) 0.53046(14) 0.0567(15) Uani 1 1 d . . .
H10A H -0.0686 1.2830 0.5253 0.085 Uiso 1 1 calc R . .
H10B H -0.0133 1.1967 0.5597 0.085 Uiso 1 1 calc R . .
H10C H -0.1339 1.1739 0.5332 0.085 Uiso 1 1 calc R . .
C11 C 0.1291(4) 1.2126(4) 0.48596(15) 0.0471(12) Uani 1 1 d . . .
H11A H 0.1202 1.2880 0.4814 0.071 Uiso 1 1 calc R . .
H11B H 0.1725 1.1830 0.4592 0.071 Uiso 1 1 calc R . .
H11C H 0.1718 1.1994 0.5155 0.071 Uiso 1 1 calc R . .
C12 C -0.1767(3) 1.4309(3) 0.37849(12) 0.0265(8) Uani 1 1 d . . .
C13 C -0.1133(4) 1.4653(3) 0.33285(14) 0.0330(9) Uani 1 1 d . . .
H13A H -0.0290 1.4579 0.3372 0.049 Uiso 1 1 calc R . .
H13B H -0.1320 1.5385 0.3260 0.049 Uiso 1 1 calc R . .
H13C H -0.1385 1.4213 0.3063 0.049 Uiso 1 1 calc R . .
C14 C -0.1422(4) 1.5037(3) 0.41897(14) 0.0342(9) Uani 1 1 d . . .
H14A H -0.0583 1.4978 0.4248 0.051 Uiso 1 1 calc R . .
H14B H -0.1848 1.4840 0.4477 0.051 Uiso 1 1 calc R . .
H14C H -0.1614 1.5759 0.4104 0.051 Uiso 1 1 calc R . .
C15 C -0.3094(3) 1.4433(3) 0.37074(14) 0.0330(9) Uani 1 1 d . . .
H15A H -0.3510 1.4219 0.3995 0.049 Uiso 1 1 calc R . .
H15B H -0.3341 1.3994 0.3441 0.049 Uiso 1 1 calc R . .
H15C H -0.3274 1.5165 0.3637 0.049 Uiso 1 1 calc R . .
C16 C -0.3723(3) 1.3037(3) 0.19018(11) 0.0206(7) Uani 1 1 d . . .
C17 C -0.3596(3) 1.3966(3) 0.16141(12) 0.0249(8) Uani 1 1 d . . .
C18 C -0.4198(3) 1.4015(3) 0.11903(13) 0.0294(8) Uani 1 1 d . . .
H18A H -0.4118 1.4632 0.1006 0.035 Uiso 1 1 calc R . .
C19 C -0.4920(3) 1.3218(3) 0.10120(11) 0.0272(7) Uani 1 1 d . . .
C20 C -0.4990(3) 1.2323(3) 0.12731(12) 0.0255(8) Uani 1 1 d . . .
H20A H -0.5454 1.1764 0.1158 0.031 Uiso 1 1 calc R . .
C21 C -0.4396(3) 1.2198(3) 0.17104(13) 0.0240(8) Uani 1 1 d . . .
C22 C -0.4472(3) 1.1179(3) 0.19271(12) 0.0221(7) Uani 1 1 d . . .
H22A H -0.4995 1.0691 0.1789 0.027 Uiso 1 1 calc R . .
C23 C -0.5517(4) 1.3357(3) 0.05242(13) 0.0363(9) Uani 1 1 d . . .
C24 C -0.6262(5) 1.4350(4) 0.05283(19) 0.0656(16) Uani 1 1 d . . .
H24A H -0.6637 1.4437 0.0219 0.098 Uiso 1 1 calc R . .
H24B H -0.5766 1.4955 0.0594 0.098 Uiso 1 1 calc R . .
H24C H -0.6860 1.4291 0.0775 0.098 Uiso 1 1 calc R . .
C25 C -0.4565(5) 1.3437(5) 0.01469(15) 0.0696(18) Uani 1 1 d . . .
H25A H -0.4100 1.2795 0.0147 0.104 Uiso 1 1 calc R . .
H25B H -0.4061 1.4035 0.0217 0.104 Uiso 1 1 calc R . .
H25C H -0.4924 1.3532 -0.0165 0.104 Uiso 1 1 calc R . .
C26 C -0.6312(4) 1.2440(3) 0.04030(14) 0.0383(10) Uani 1 1 d . . .
H26A H -0.5852 1.1795 0.0392 0.057 Uiso 1 1 calc R . .
H26B H -0.6676 1.2560 0.0093 0.057 Uiso 1 1 calc R . .
H26C H -0.6918 1.2375 0.0646 0.057 Uiso 1 1 calc R . .
C27 C -0.2777(4) 1.4853(3) 0.17755(13) 0.0282(8) Uani 1 1 d . . .
C28 C -0.1536(3) 1.4424(3) 0.18422(15) 0.0323(9) Uani 1 1 d . . .
H28A H -0.1550 1.3853 0.2074 0.048 Uiso 1 1 calc R . .
H28B H -0.1026 1.4983 0.1957 0.048 Uiso 1 1 calc R . .
H28C H -0.1243 1.4163 0.1538 0.048 Uiso 1 1 calc R . .
C29 C -0.3177(3) 1.5350(3) 0.22461(13) 0.0314(9) Uani 1 1 d . . .
H29A H -0.3232 1.4808 0.2491 0.047 Uiso 1 1 calc R . .
H29B H -0.3941 1.5676 0.2202 0.047 Uiso 1 1 calc R . .
H29C H -0.2612 1.5880 0.2345 0.047 Uiso 1 1 calc R . .
C30 C -0.2700(4) 1.5736(3) 0.14066(14) 0.0400(10) Uani 1 1 d . . .
H30A H -0.2443 1.5447 0.1102 0.060 Uiso 1 1 calc R . .
H30B H -0.2140 1.6263 0.1514 0.060 Uiso 1 1 calc R . .
H30C H -0.3468 1.6059 0.1368 0.060 Uiso 1 1 calc R . .
C31 C -0.2808(3) 0.8523(2) 0.28715(12) 0.0241(7) Uani 1 1 d . . .
H31A H -0.3184 0.8507 0.3191 0.029 Uiso 1 1 calc R . .
C32 C -0.2688(3) 0.9637(2) 0.26967(13) 0.0222(7) Uani 1 1 d . . .
H32A H -0.2120 0.9643 0.2428 0.027 Uiso 1 1 calc R . .
C33 C -0.3904(3) 0.9831(2) 0.24962(12) 0.0227(7) Uani 1 1 d . . .
H33A H -0.4447 0.9857 0.2773 0.027 Uiso 1 1 calc R . .
C34 C -0.4158(3) 0.8807(3) 0.22341(12) 0.0248(8) Uani 1 1 d . . .
H34A H -0.5013 0.8665 0.2253 0.030 Uiso 1 1 calc R . .
C35 C -0.3784(3) 0.8708(3) 0.17250(13) 0.0278(8) Uani 1 1 d . . .
H35A H -0.3871 0.7974 0.1621 0.033 Uiso 1 1 calc R . .
H35B H -0.4289 0.9149 0.1523 0.033 Uiso 1 1 calc R . .
C36 C -0.2239(4) 0.8996(4) 0.11909(13) 0.0513(12) Uani 1 1 d . . .
H36A H -0.1425 0.9223 0.1170 0.077 Uiso 1 1 calc R . .
H36B H -0.2730 0.9464 0.1002 0.077 Uiso 1 1 calc R . .
H36C H -0.2309 0.8281 0.1069 0.077 Uiso 1 1 calc R . .
C37 C -0.1178(3) 0.7686(3) 0.24525(12) 0.0261(8) Uani 1 1 d . . .
H37A H -0.1544 0.7891 0.2165 0.031 Uiso 1 1 calc R . .
C38 C -0.0171(3) 0.7159(3) 0.24331(13) 0.0277(8) Uani 1 1 d . . .
H38A H 0.0153 0.6975 0.2135 0.033 Uiso 1 1 calc R . .
C39 C 0.0424(3) 0.6870(3) 0.28652(12) 0.0272(7) Uani 1 1 d . . .
C40 C -0.1185(3) 0.7708(3) 0.33099(13) 0.0266(8) Uani 1 1 d . . .
C41 C 0.0512(3) 0.7029(3) 0.37299(13) 0.0343(9) Uani 1 1 d . . .
H41A H 0.0050 0.7296 0.3996 0.051 Uiso 1 1 calc R . .
H41B H 0.1264 0.7391 0.3720 0.051 Uiso 1 1 calc R . .
H41C H 0.0642 0.6278 0.3772 0.051 Uiso 1 1 calc R . .

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
Cu 0.0226(2) 0.01905(17) 0.02396(19) -0.00042(18) -0.00213(18) -0.00134(18)
O1 0.0345(16) 0.0221(11) 0.0226(12) -0.0005(10) -0.0060(10) -0.0017(11)
O2 0.0266(12) 0.0224(12) 0.0232(11) 0.0023(11) -0.0029(10) -0.0008(9)
O3 0.0200(12) 0.0222(12) 0.0370(13) -0.0002(10) -0.0010(10) -0.0031(10)
O4 0.0265(15) 0.0440(15) 0.0262(13) -0.0041(12) 0.0017(10) -0.0061(12)
O5 0.0193(14) 0.0360(15) 0.0455(15) 0.0061(12) 0.0027(11) 0.0060(12)
O6 0.0371(15) 0.0319(15) 0.0270(13) 0.0026(11) 0.0031(11) 0.0097(12)
N1 0.0214(16) 0.0205(13) 0.0252(15) -0.0009(12) 0.0006(11) 0.0027(11)
N2 0.0210(14) 0.0177(12) 0.0239(14) -0.0017(13) -0.0009(13) -0.0021(11)
N3 0.0246(16) 0.0220(15) 0.0262(15) -0.0009(12) 0.0015(12) 0.0019(12)
N4 0.0222(17) 0.0257(15) 0.0307(17) 0.0005(13) 0.0023(13) -0.0023(13)
C1 0.021(2) 0.0285(18) 0.0236(18) -0.0003(15) 0.0016(14) -0.0006(15)
C2 0.0191(17) 0.0259(16) 0.0259(17) 0.0023(16) 0.0031(13) -0.0015(16)
C3 0.023(2) 0.036(2) 0.0250(18) -0.0028(15) 0.0001(14) -0.0037(16)
C4 0.0256(19) 0.039(2) 0.0272(18) 0.0035(19) -0.0026(14) -0.0008(19)
C5 0.033(2) 0.0284(19) 0.030(2) 0.0053(16) -0.0040(16) 0.0006(17)
C6 0.030(2) 0.0241(18) 0.0263(19) -0.0012(15) 0.0017(15) -0.0015(16)
C7 0.028(2) 0.0232(17) 0.0301(19) 0.0055(15) -0.0010(15) 0.0023(15)
C8 0.029(2) 0.036(2) 0.031(2) 0.0055(17) -0.0070(15) -0.0009(18)
C9 0.086(4) 0.047(3) 0.058(3) 0.012(2) -0.039(3) -0.006(3)
C10 0.047(3) 0.095(4) 0.028(2) 0.012(2) -0.0037(19) 0.010(3)
C11 0.037(3) 0.066(3) 0.038(2) 0.001(2) -0.0090(19) 0.001(2)
C12 0.025(2) 0.0265(18) 0.0282(19) -0.0057(16) -0.0031(14) -0.0007(15)
C13 0.037(2) 0.0253(19) 0.037(2) -0.0014(17) -0.0028(18) -0.0052(17)
C14 0.040(2) 0.0266(19) 0.036(2) -0.0095(17) -0.0047(18) 0.0003(17)
C15 0.028(2) 0.0321(19) 0.038(2) -0.0061(17) -0.0028(17) 0.0048(17)
C16 0.0159(17) 0.0209(17) 0.0251(17) -0.0003(14) -0.0001(13) 0.0040(14)
C17 0.026(2) 0.0223(17) 0.0264(18) -0.0018(14) 0.0033(15) 0.0001(15)
C18 0.032(2) 0.0262(18) 0.030(2) 0.0038(16) 0.0014(16) 0.0027(16)
C19 0.030(2) 0.0284(17) 0.0235(17) -0.0006(17) 0.0003(14) -0.0007(18)
C20 0.024(2) 0.0266(18) 0.0265(18) -0.0024(15) -0.0008(15) -0.0036(16)
C21 0.0227(19) 0.0202(16) 0.0292(19) -0.0015(15) 0.0030(15) 0.0004(14)
C22 0.0146(17) 0.0198(16) 0.0319(19) -0.0049(15) 0.0008(15) -0.0046(14)
C23 0.044(2) 0.037(2) 0.0277(19) 0.0045(17) -0.0044(17) -0.0048(19)
C24 0.092(4) 0.040(3) 0.065(3) 0.009(2) -0.042(3) 0.001(3)
C25 0.067(4) 0.115(5) 0.027(2) 0.011(3) -0.003(2) -0.037(4)
C26 0.037(2) 0.044(2) 0.034(2) 0.0039(19) -0.0074(18) -0.004(2)
C27 0.028(2) 0.0226(16) 0.034(2) -0.0006(15) 0.0007(17) -0.0069(17)
C28 0.026(2) 0.0253(19) 0.046(2) -0.0034(17) 0.0024(17) -0.0004(16)
C29 0.027(2) 0.0265(17) 0.041(2) -0.0054(17) 0.0024(16) -0.0049(15)
C30 0.045(3) 0.0288(19) 0.046(2) 0.0038(18) -0.003(2) -0.0134(19)
C31 0.0198(18) 0.0239(16) 0.0285(17) -0.0013(13) 0.0011(15) 0.0025(15)
C32 0.0210(18) 0.0188(14) 0.0268(16) 0.0001(15) 0.0031(15) -0.0039(13)
C33 0.0243(19) 0.0169(15) 0.0268(17) 0.0033(13) 0.0002(14) -0.0013(14)
C34 0.0174(17) 0.0215(16) 0.035(2) -0.0017(15) -0.0009(14) 0.0016(14)
C35 0.025(2) 0.0275(18) 0.0303(19) -0.0030(16) -0.0045(15) -0.0032(16)
C36 0.041(3) 0.085(3) 0.028(2) -0.004(2) 0.0049(19) -0.013(3)
C37 0.025(2) 0.0257(18) 0.0278(19) 0.0013(15) 0.0024(14) -0.0031(15)
C38 0.0249(19) 0.0282(18) 0.030(2) -0.0033(15) 0.0010(15) -0.0021(15)
C39 0.0229(19) 0.0219(16) 0.0368(19) 0.0001(17) 0.0021(15) -0.0039(16)
C40 0.028(2) 0.0203(16) 0.031(2) 0.0013(16) 0.0017(16) -0.0005(15)
C41 0.033(2) 0.035(2) 0.035(2) 0.0047(17) -0.0065(17) 0.0028(17)

_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
Cu O1 1.894(2) . ?
Cu O2 1.900(2) . ?
Cu N1 1.950(3) . ?
Cu N2 1.960(3) . ?
O1 C1 1.301(4) . ?
O2 C16 1.300(4) . ?
O3 C31 1.439(4) . ?
O3 C34 1.459(4) . ?
O4 C36 1.416(5) . ?
O4 C35 1.421(4) . ?
O5 C39 1.222(4) . ?
O6 C40 1.224(4) . ?
N1 C7 1.277(4) . ?
N1 C32 1.462(4) . ?
N2 C22 1.285(4) . ?
N2 C33 1.460(4) . ?
N3 C37 1.378(4) . ?
N3 C40 1.386(5) . ?
N3 C31 1.478(4) . ?
N4 C40 1.382(5) . ?
N4 C39 1.403(5) . ?
N4 C41 1.470(5) . ?
C1 C2 1.431(5) . ?
C1 C6 1.429(5) . ?
C2 C3 1.386(5) . ?
C2 C12 1.541(5) . ?
C3 C4 1.411(5) . ?
C4 C5 1.369(5) . ?
C4 C8 1.536(5) . ?
C5 C6 1.414(5) . ?
C6 C7 1.437(5) . ?
C8 C10 1.521(6) . ?
C8 C9 1.529(6) . ?
C8 C11 1.534(6) . ?
C12 C14 1.526(5) . ?
C12 C15 1.547(5) . ?
C12 C13 1.543(5) . ?
C16 C21 1.430(5) . ?
C16 C17 1.447(5) . ?
C17 C18 1.382(5) . ?
C17 C27 1.542(5) . ?
C18 C19 1.408(5) . ?
C19 C20 1.364(5) . ?
C19 C23 1.547(5) . ?
C20 C21 1.418(5) . ?
C21 C22 1.442(5) . ?
C23 C25 1.529(6) . ?
C23 C26 1.526(6) . ?
C23 C24 1.532(6) . ?
C27 C30 1.538(5) . ?
C27 C28 1.539(5) . ?
C27 C29 1.541(5) . ?
C31 C32 1.516(4) . ?
C32 C33 1.526(5) . ?
C33 C34 1.533(5) . ?
C34 C35 1.504(5) . ?
C37 C38 1.340(5) . ?
C38 C39 1.445(5) . ?

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 Cu O2 90.20(10) . . ?
O1 Cu N1 91.34(11) . . ?
O2 Cu N1 174.21(11) . . ?
O1 Cu N2 163.65(11) . . ?
O2 Cu N2 93.72(11) . . ?
N1 Cu N2 86.34(11) . . ?
C1 O1 Cu 129.9(2) . . ?
C16 O2 Cu 127.2(2) . . ?
C31 O3 C34 111.9(2) . . ?
C36 O4 C35 112.2(3) . . ?
C7 N1 C32 124.0(3) . . ?
C7 N1 Cu 128.4(2) . . ?
C32 N1 Cu 107.2(2) . . ?
C22 N2 C33 125.8(3) . . ?
C22 N2 Cu 124.9(2) . . ?
C33 N2 Cu 109.2(2) . . ?
C37 N3 C40 122.1(3) . . ?
C37 N3 C31 118.8(3) . . ?
C40 N3 C31 119.0(3) . . ?
C40 N4 C39 125.5(3) . . ?
C40 N4 C41 117.6(3) . . ?
C39 N4 C41 116.9(3) . . ?
O1 C1 C2 118.8(3) . . ?
O1 C1 C6 123.3(3) . . ?
C2 C1 C6 117.9(3) . . ?
C3 C2 C1 118.3(3) . . ?
C3 C2 C12 122.4(3) . . ?
C1 C2 C12 119.3(3) . . ?
C2 C3 C4 124.7(3) . . ?
C5 C4 C3 116.4(3) . . ?
C5 C4 C8 123.8(4) . . ?
C3 C4 C8 119.9(3) . . ?
C4 C5 C6 122.5(3) . . ?
C5 C6 C1 120.1(3) . . ?
C5 C6 C7 116.9(3) . . ?
C1 C6 C7 123.0(3) . . ?
N1 C7 C6 124.0(3) . . ?
C10 C8 C9 110.0(4) . . ?
C10 C8 C11 108.9(4) . . ?
C9 C8 C11 107.7(4) . . ?
C10 C8 C4 109.2(3) . . ?
C9 C8 C4 111.6(3) . . ?
C11 C8 C4 109.4(3) . . ?
C14 C12 C2 111.6(3) . . ?
C14 C12 C15 107.4(3) . . ?
C2 C12 C15 110.3(3) . . ?
C14 C12 C13 109.1(3) . . ?
C2 C12 C13 109.8(3) . . ?
C15 C12 C13 108.5(3) . . ?
O2 C16 C21 122.9(3) . . ?
O2 C16 C17 119.6(3) . . ?
C21 C16 C17 117.4(3) . . ?
C18 C17 C16 118.1(3) . . ?
C18 C17 C27 121.8(3) . . ?
C16 C17 C27 120.1(3) . . ?
C17 C18 C19 124.8(3) . . ?
C20 C19 C18 116.8(3) . . ?
C20 C19 C23 123.4(3) . . ?
C18 C19 C23 119.7(3) . . ?
C19 C20 C21 122.4(3) . . ?
C20 C21 C16 120.2(3) . . ?
C20 C21 C22 116.2(3) . . ?
C16 C21 C22 123.5(3) . . ?
N2 C22 C21 125.3(3) . . ?
C25 C23 C26 108.9(4) . . ?
C25 C23 C24 110.4(4) . . ?
C26 C23 C24 107.8(4) . . ?
C25 C23 C19 108.0(3) . . ?
C26 C23 C19 112.1(3) . . ?
C24 C23 C19 109.7(3) . . ?
C17 C27 C30 112.1(3) . . ?
C17 C27 C28 109.7(3) . . ?
C30 C27 C28 107.0(3) . . ?
C17 C27 C29 112.1(3) . . ?
C30 C27 C29 107.3(3) . . ?
C28 C27 C29 108.5(3) . . ?
O3 C31 N3 107.4(2) . . ?
O3 C31 C32 103.9(3) . . ?
N3 C31 C32 113.7(3) . . ?
N1 C32 C31 123.2(3) . . ?
N1 C32 C33 106.9(3) . . ?
C31 C32 C33 101.0(3) . . ?
N2 C33 C32 106.6(3) . . ?
N2 C33 C34 126.7(3) . . ?
C32 C33 C34 102.3(3) . . ?
O3 C34 C35 110.0(3) . . ?
O3 C34 C33 102.5(3) . . ?
C35 C34 C33 118.5(3) . . ?
O4 C35 C34 110.6(3) . . ?
C38 C37 N3 121.8(3) . . ?
C37 C38 C39 120.1(3) . . ?
O5 C39 N4 119.1(3) . . ?
O5 C39 C38 126.1(3) . . ?
N4 C39 C38 114.8(3) . . ?
O6 C40 N4 122.4(3) . . ?
O6 C40 N3 122.2(3) . . ?
N4 C40 N3 115.3(3) . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.065