# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2003

data_global
_journal_name_full               'New J.Chem.(Nouv.J.Chim.)'

_journal_coden_Cambridge         0440

loop_
_publ_author_name
M.R.Bermejo
A.M.Gonzalez-Noya
R.Pedrido
M.J.Romero
L.Sorace
;
M.Vazquez
;

_publ_contact_author_name        'Prof Manuel R. Bermejo'
_publ_contact_author_address     
;
Departamento de Quimica Inorganica
Universidade de Santiago de Compostela
Santiago de Compostela
15782
SPAIN
;

_publ_contact_author_email       QIMB45@USC.ES

_publ_section_title              
;
Conformational rearrangement of H4daps,
2,6-bis(1-salicyloylhydrazonoethylpyridine), on complexation.
Synthesis and X-ray characterisation of H4daps and its copper helicate complex
[Cu(H2daps)(H2O)]2×2CH3CN
;

data_2002be17
_database_code_CSD               209560

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
H4DAPS
;
_chemical_name_common            H4DAPS
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H21 N5 O4'
_chemical_formula_weight         431.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   13.302(4)
_cell_length_b                   14.540(2)
_cell_length_c                   22.451(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4342(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    24
_cell_measurement_theta_min      22.8
_cell_measurement_theta_max      42.81

_exptl_crystal_description       Plate
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1808
_exptl_absorpt_coefficient_mu    0.767
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.7097
_exptl_absorpt_correction_T_max  0.9412
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54180
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'MACH3 Enraf Nonius'
_diffrn_measurement_method       'omega/2 theta'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         3
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  '120 min'
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2896
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2389
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.94
_diffrn_reflns_theta_max         56.63
_reflns_number_total             2896
_reflns_number_gt                932
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CAD4-Express Software (Nonius, 1994)'
_computing_cell_refinement       'CAD4-Express software (Nonius, 1994)'
_computing_data_reduction        ?
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 for windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_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^)+(0.0551P)^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     SHELXL
_refine_ls_extinction_coef       0.00024(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         2896
_refine_ls_number_parameters     292
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2753
_refine_ls_R_factor_gt           0.0650
_refine_ls_wR_factor_ref         0.1604
_refine_ls_wR_factor_gt          0.1120
_refine_ls_goodness_of_fit_ref   0.873
_refine_ls_restrained_S_all      0.873
_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
O4 O 0.3819(3) 0.7350(3) -0.0032(2) 0.0652(16) Uani 1 1 d . . .
H4A H 0.4413 0.7467 -0.0093 0.098 Uiso 1 1 calc R . .
N3 N 0.2197(4) 0.3652(4) 0.1266(2) 0.0429(16) Uani 1 1 d . . .
N5 N 0.2171(4) 0.6487(4) 0.0292(2) 0.0523(18) Uani 1 1 d . . .
H5A H 0.2815 0.6478 0.0258 0.063 Uiso 1 1 calc R . .
O2 O 0.1166(3) -0.0010(3) 0.2532(2) 0.0680(16) Uani 1 1 d . . .
C18 C 0.2185(5) 0.7943(5) -0.0236(3) 0.044(2) Uani 1 1 d . . .
C14 C 0.1663(5) 0.4327(5) 0.1006(3) 0.048(2) Uani 1 1 d . . .
N1 N 0.2488(4) 0.0870(4) 0.2257(2) 0.0494(17) Uani 1 1 d . . .
H1 H 0.3130 0.0944 0.2262 0.059 Uiso 1 1 calc R . .
C6 C 0.2787(5) -0.0558(5) 0.2783(3) 0.0411(19) Uani 1 1 d . . .
N4 N 0.1673(4) 0.5762(4) 0.0552(3) 0.0523(18) Uani 1 1 d . . .
O1 O 0.4272(3) 0.0331(3) 0.2605(2) 0.0722(17) Uani 1 1 d . . .
H1A H 0.4882 0.0292 0.2647 0.108 Uiso 1 1 calc R . .
C10 C 0.1731(5) 0.2927(5) 0.1497(3) 0.047(2) Uani 1 1 d . . .
N2 N 0.1890(4) 0.1521(4) 0.1990(3) 0.0479(17) Uani 1 1 d . . .
O3 O 0.0719(3) 0.7257(3) 0.0162(2) 0.086(2) Uani 1 1 d . . .
C17 C 0.1631(5) 0.7219(5) 0.0089(3) 0.050(2) Uani 1 1 d . . .
C15 C 0.2236(5) 0.5102(5) 0.0756(3) 0.049(2) Uani 1 1 d . . .
C19 C 0.3238(5) 0.8010(5) -0.0284(3) 0.046(2) Uani 1 1 d . . .
C7 C 0.2079(5) 0.0119(5) 0.2511(3) 0.045(2) Uani 1 1 d . . .
C23 C 0.1614(5) 0.8629(5) -0.0504(3) 0.061(2) Uani 1 1 d . . .
H23 H 0.0918 0.8601 -0.0469 0.074 Uiso 1 1 calc R . .
C8 C 0.2354(5) 0.2211(5) 0.1769(3) 0.041(2) Uani 1 1 d . . .
C13 C 0.0623(5) 0.4278(5) 0.0961(3) 0.063(2) Uani 1 1 d . . .
H13 H 0.0262 0.4746 0.0776 0.076 Uiso 1 1 calc R . .
C1 C 0.3821(5) -0.0445(5) 0.2826(3) 0.053(2) Uani 1 1 d . . .
C5 C 0.2370(5) -0.1356(5) 0.3012(3) 0.049(2) Uani 1 1 d . . .
H5 H 0.1677 -0.1437 0.2988 0.059 Uiso 1 1 calc R . .
C11 C 0.0681(5) 0.2845(5) 0.1466(3) 0.054(2) Uani 1 1 d . . .
H11 H 0.0360 0.2337 0.1631 0.065 Uiso 1 1 calc R . .
C20 C 0.3669(5) 0.8748(5) -0.0596(3) 0.054(2) Uani 1 1 d . . .
H20 H 0.4364 0.8789 -0.0632 0.064 Uiso 1 1 calc R . .
C4 C 0.2931(6) -0.2021(5) 0.3268(3) 0.069(3) Uani 1 1 d . . .
H4 H 0.2630 -0.2552 0.3414 0.083 Uiso 1 1 calc R . .
C16 C 0.3358(4) 0.5091(4) 0.0766(3) 0.062(2) Uani 1 1 d . . .
H16A H 0.3610 0.5207 0.0373 0.093 Uiso 1 1 calc R . .
H16B H 0.3588 0.4501 0.0900 0.093 Uiso 1 1 calc R . .
H16C H 0.3596 0.5559 0.1033 0.093 Uiso 1 1 calc R . .
C22 C 0.2032(6) 0.9345(5) -0.0817(4) 0.070(3) Uani 1 1 d . . .
H22 H 0.1628 0.9780 -0.1004 0.084 Uiso 1 1 calc R . .
C9 C 0.3492(4) 0.2325(4) 0.1751(3) 0.059(2) Uani 1 1 d . . .
H9A H 0.3748 0.2360 0.2150 0.088 Uiso 1 1 calc R . .
H9B H 0.3658 0.2879 0.1540 0.088 Uiso 1 1 calc R . .
H9C H 0.3787 0.1807 0.1551 0.088 Uiso 1 1 calc R . .
C12 C 0.0134(5) 0.3520(5) 0.1194(3) 0.067(3) Uani 1 1 d . . .
H12 H -0.0562 0.3470 0.1165 0.080 Uiso 1 1 calc R . .
C21 C 0.3075(6) 0.9403(5) -0.0847(4) 0.073(3) Uani 1 1 d . . .
H21 H 0.3371 0.9899 -0.1041 0.088 Uiso 1 1 calc R . .
C2 C 0.4402(5) -0.1135(5) 0.3078(4) 0.075(3) Uani 1 1 d . . .
H2 H 0.5097 -0.1075 0.3090 0.090 Uiso 1 1 calc R . .
C3 C 0.3955(6) -0.1903(5) 0.3309(4) 0.078(3) Uani 1 1 d . . .
H3 H 0.4346 -0.2349 0.3495 0.094 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
O4 0.038(3) 0.067(4) 0.091(4) 0.031(3) -0.002(3) -0.007(3)
N3 0.035(3) 0.046(4) 0.048(4) 0.003(3) -0.001(3) -0.004(3)
N5 0.036(4) 0.052(5) 0.069(5) 0.014(4) 0.000(4) -0.001(4)
O2 0.017(2) 0.077(4) 0.110(4) 0.021(3) -0.002(3) -0.002(3)
C18 0.041(4) 0.043(5) 0.048(6) 0.007(4) -0.001(4) 0.003(4)
C14 0.043(5) 0.040(5) 0.059(6) -0.004(5) 0.007(4) -0.011(4)
N1 0.031(3) 0.050(4) 0.067(5) 0.010(4) -0.005(3) -0.001(3)
C6 0.034(4) 0.045(5) 0.044(5) 0.004(4) -0.003(4) 0.005(4)
N4 0.049(4) 0.042(4) 0.066(5) 0.013(4) 0.009(4) -0.007(4)
O1 0.021(2) 0.068(4) 0.128(5) 0.021(4) 0.005(3) 0.005(3)
C10 0.032(4) 0.048(5) 0.060(6) 0.006(5) 0.008(4) 0.009(4)
N2 0.041(4) 0.044(4) 0.059(5) 0.004(4) -0.009(3) 0.003(3)
O3 0.030(3) 0.102(5) 0.125(5) 0.051(4) 0.000(3) 0.006(3)
C17 0.042(5) 0.051(6) 0.058(6) 0.011(5) -0.005(5) 0.001(4)
C15 0.044(5) 0.046(5) 0.058(6) -0.004(5) -0.003(4) 0.002(4)
C19 0.047(5) 0.044(5) 0.048(6) 0.001(4) -0.001(4) 0.005(4)
C7 0.044(5) 0.044(5) 0.048(5) 0.000(5) 0.001(5) -0.001(4)
C23 0.053(5) 0.056(6) 0.075(7) 0.019(5) -0.012(5) 0.019(5)
C8 0.035(4) 0.035(5) 0.054(6) -0.002(4) -0.008(4) 0.000(4)
C13 0.039(5) 0.050(5) 0.101(7) 0.018(5) 0.014(5) 0.007(4)
C1 0.028(4) 0.059(5) 0.071(6) 0.006(5) 0.012(4) 0.007(4)
C5 0.039(4) 0.049(5) 0.059(6) 0.008(4) 0.007(4) -0.004(4)
C11 0.051(5) 0.050(5) 0.062(6) 0.005(5) 0.016(5) 0.004(4)
C20 0.054(5) 0.053(5) 0.054(6) 0.009(4) -0.004(5) -0.010(5)
C4 0.063(6) 0.066(7) 0.078(7) 0.024(5) 0.001(5) 0.005(5)
C16 0.046(5) 0.062(6) 0.079(7) 0.003(5) 0.001(4) -0.001(4)
C22 0.081(7) 0.062(7) 0.068(7) 0.028(5) -0.004(6) 0.012(5)
C9 0.042(5) 0.053(5) 0.082(7) 0.005(5) -0.011(4) -0.003(4)
C12 0.047(5) 0.061(6) 0.092(7) 0.020(6) 0.002(5) 0.014(5)
C21 0.079(7) 0.060(7) 0.081(8) 0.026(6) -0.015(6) 0.000(5)
C2 0.035(5) 0.080(7) 0.110(8) 0.034(6) 0.007(5) 0.014(5)
C3 0.052(6) 0.086(7) 0.096(7) 0.040(6) 0.003(5) 0.017(5)

_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
O4 C19 1.355(7) . ?
O4 H4A 0.8200 . ?
N3 C10 1.328(7) . ?
N3 C14 1.344(7) . ?
N5 C17 1.363(7) . ?
N5 N4 1.374(6) . ?
N5 H5A 0.8600 . ?
O2 C7 1.230(7) . ?
C18 C23 1.390(7) . ?
C18 C19 1.408(8) . ?
C18 C17 1.479(8) . ?
C14 C13 1.389(8) . ?
C14 C15 1.473(8) . ?
N1 C7 1.347(7) . ?
N1 N2 1.373(6) . ?
N1 H1 0.8600 . ?
C6 C5 1.385(7) . ?
C6 C1 1.389(8) . ?
C6 C7 1.493(8) . ?
N4 C15 1.300(7) . ?
O1 C1 1.370(7) . ?
O1 H1A 0.8200 . ?
C10 C11 1.404(8) . ?
C10 C8 1.465(8) . ?
N2 C8 1.277(7) . ?
O3 C17 1.225(7) . ?
C15 C16 1.492(7) . ?
C19 C20 1.405(8) . ?
C23 C22 1.374(8) . ?
C23 H23 0.9300 . ?
C8 C9 1.523(7) . ?
C13 C12 1.382(8) . ?
C13 H13 0.9300 . ?
C1 C2 1.387(8) . ?
C5 C4 1.350(8) . ?
C5 H5 0.9300 . ?
C11 C12 1.366(8) . ?
C11 H11 0.9300 . ?
C20 C21 1.358(8) . ?
C20 H20 0.9300 . ?
C4 C3 1.376(8) . ?
C4 H4 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C22 C21 1.392(8) . ?
C22 H22 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C12 H12 0.9300 . ?
C21 H21 0.9300 . ?
C2 C3 1.367(8) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?

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
C19 O4 H4A 109.5 . . ?
C10 N3 C14 120.2(6) . . ?
C17 N5 N4 119.1(6) . . ?
C17 N5 H5A 120.4 . . ?
N4 N5 H5A 120.4 . . ?
C23 C18 C19 117.5(7) . . ?
C23 C18 C17 116.8(7) . . ?
C19 C18 C17 125.7(7) . . ?
N3 C14 C13 121.4(7) . . ?
N3 C14 C15 116.8(7) . . ?
C13 C14 C15 121.8(8) . . ?
C7 N1 N2 120.6(6) . . ?
C7 N1 H1 119.7 . . ?
N2 N1 H1 119.7 . . ?
C5 C6 C1 118.1(7) . . ?
C5 C6 C7 116.9(6) . . ?
C1 C6 C7 125.0(7) . . ?
C15 N4 N5 116.0(6) . . ?
C1 O1 H1A 109.5 . . ?
N3 C10 C11 120.8(7) . . ?
N3 C10 C8 117.7(7) . . ?
C11 C10 C8 121.5(7) . . ?
C8 N2 N1 115.5(6) . . ?
O3 C17 N5 120.9(7) . . ?
O3 C17 C18 121.8(7) . . ?
N5 C17 C18 117.3(7) . . ?
N4 C15 C14 113.7(7) . . ?
N4 C15 C16 126.1(7) . . ?
C14 C15 C16 120.3(7) . . ?
O4 C19 C20 121.1(7) . . ?
O4 C19 C18 119.1(7) . . ?
C20 C19 C18 119.8(7) . . ?
O2 C7 N1 122.6(7) . . ?
O2 C7 C6 120.4(7) . . ?
N1 C7 C6 117.0(6) . . ?
C22 C23 C18 122.9(7) . . ?
C22 C23 H23 118.5 . . ?
C18 C23 H23 118.5 . . ?
N2 C8 C10 116.6(6) . . ?
N2 C8 C9 125.2(6) . . ?
C10 C8 C9 118.2(7) . . ?
C12 C13 C14 118.8(7) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
O1 C1 C2 120.0(6) . . ?
O1 C1 C6 120.4(7) . . ?
C2 C1 C6 119.6(7) . . ?
C4 C5 C6 122.4(7) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C12 C11 C10 119.4(7) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C21 C20 C19 120.3(7) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C5 C4 C3 119.2(7) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C23 C22 C21 118.3(8) . . ?
C23 C22 H22 120.9 . . ?
C21 C22 H22 120.9 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C12 C13 119.4(7) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C20 C21 C22 121.1(8) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C3 C2 C1 120.3(7) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 120.4(8) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?

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
C10 N3 C14 C13 -1.3(11) . . . . ?
C10 N3 C14 C15 -179.3(7) . . . . ?
C17 N5 N4 C15 -177.6(7) . . . . ?
C14 N3 C10 C11 0.8(11) . . . . ?
C14 N3 C10 C8 179.5(6) . . . . ?
C7 N1 N2 C8 179.2(7) . . . . ?
N4 N5 C17 O3 3.6(11) . . . . ?
N4 N5 C17 C18 -174.6(6) . . . . ?
C23 C18 C17 O3 -5.7(11) . . . . ?
C19 C18 C17 O3 172.5(8) . . . . ?
C23 C18 C17 N5 172.4(7) . . . . ?
C19 C18 C17 N5 -9.4(11) . . . . ?
N5 N4 C15 C14 -177.6(6) . . . . ?
N5 N4 C15 C16 4.2(11) . . . . ?
N3 C14 C15 N4 -175.0(7) . . . . ?
C13 C14 C15 N4 7.0(11) . . . . ?
N3 C14 C15 C16 3.4(10) . . . . ?
C13 C14 C15 C16 -174.6(7) . . . . ?
C23 C18 C19 O4 -179.6(6) . . . . ?
C17 C18 C19 O4 2.2(12) . . . . ?
C23 C18 C19 C20 -0.3(11) . . . . ?
C17 C18 C19 C20 -178.5(7) . . . . ?
N2 N1 C7 O2 -2.1(11) . . . . ?
N2 N1 C7 C6 179.2(6) . . . . ?
C5 C6 C7 O2 5.1(10) . . . . ?
C1 C6 C7 O2 -174.8(7) . . . . ?
C5 C6 C7 N1 -176.2(7) . . . . ?
C1 C6 C7 N1 4.0(11) . . . . ?
C19 C18 C23 C22 1.2(12) . . . . ?
C17 C18 C23 C22 179.6(8) . . . . ?
N1 N2 C8 C10 -178.4(6) . . . . ?
N1 N2 C8 C9 3.9(10) . . . . ?
N3 C10 C8 N2 179.8(7) . . . . ?
C11 C10 C8 N2 -1.5(11) . . . . ?
N3 C10 C8 C9 -2.3(10) . . . . ?
C11 C10 C8 C9 176.4(6) . . . . ?
N3 C14 C13 C12 0.6(12) . . . . ?
C15 C14 C13 C12 178.5(7) . . . . ?
C5 C6 C1 O1 179.8(6) . . . . ?
C7 C6 C1 O1 -0.4(11) . . . . ?
C5 C6 C1 C2 1.6(11) . . . . ?
C7 C6 C1 C2 -178.5(7) . . . . ?
C1 C6 C5 C4 -0.4(11) . . . . ?
C7 C6 C5 C4 179.8(7) . . . . ?
N3 C10 C11 C12 0.3(12) . . . . ?
C8 C10 C11 C12 -178.3(7) . . . . ?
O4 C19 C20 C21 180.0(7) . . . . ?
C18 C19 C20 C21 0.7(11) . . . . ?
C6 C5 C4 C3 0.5(12) . . . . ?
C18 C23 C22 C21 -2.5(13) . . . . ?
C10 C11 C12 C13 -1.0(12) . . . . ?
C14 C13 C12 C11 0.5(12) . . . . ?
C19 C20 C21 C22 -2.1(13) . . . . ?
C23 C22 C21 C20 2.9(14) . . . . ?
O1 C1 C2 C3 178.8(7) . . . . ?
C6 C1 C2 C3 -3.1(12) . . . . ?
C1 C2 C3 C4 3.2(13) . . . . ?
C5 C4 C3 C2 -1.9(13) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        56.63
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.058

data_be23rp1n
_database_code_CSD               209561

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
Cudaps
;
_chemical_name_common            Cudaps
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H48 Cu2 N12 O10'
_chemical_formula_weight         1104.08

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'
Cu Cu 0.3201 1.2651 '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'

_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                   23.936(4)
_cell_length_b                   14.650(2)
_cell_length_c                   18.069(3)
_cell_angle_alpha                90.000(3)
_cell_angle_beta                 129.566(3)
_cell_angle_gamma                90.000(3)
_cell_volume                     4884.5(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    709
_cell_measurement_theta_min      2.71
_cell_measurement_theta_max      26.12

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2280
_exptl_absorpt_coefficient_mu    0.944
_exptl_absorpt_correction_type   Sadabs
_exptl_absorpt_correction_T_min  0.769207
_exptl_absorpt_correction_T_max  0.945639
_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  'Smart-CCD-1000 BRUKER'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        'not significant'
_diffrn_reflns_number            3521
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1033
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.77
_diffrn_reflns_theta_max         23.26
_reflns_number_total             3521
_reflns_number_gt                1759
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER Smart'
_computing_cell_refinement       'BRUKER Smart'
_computing_data_reduction        ?
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 for windows (Farrugia, 1997)'
_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^)+(0.0963P)^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         3521
_refine_ls_number_parameters     408
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1432
_refine_ls_R_factor_gt           0.0674
_refine_ls_wR_factor_ref         0.1943
_refine_ls_wR_factor_gt          0.1605
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.600
_refine_ls_shift/su_mean         0.045

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 0.87869(6) 0.20079(7) 0.60445(8) 0.0455(4) Uani 1 1 d . . .
O1 O 0.8239(3) 0.2124(3) 0.4553(4) 0.0467(15) Uani 1 1 d . . .
N2 N 0.8784(3) 0.0748(4) 0.5654(5) 0.0410(17) Uani 1 1 d . . .
N3 N 0.9281(4) 0.1250(4) 0.7334(6) 0.0464(18) Uani 1 1 d . . .
N4 N 1.0316(4) 0.2745(4) 0.8604(5) 0.0422(17) Uani 1 1 d . . .
O1W O 0.7796(4) 0.1633(5) 0.5737(6) 0.051(2) Uani 1 1 d . . .
C1 C 0.8232(5) 0.1354(6) 0.4214(6) 0.047(2) Uani 1 1 d . . .
N1 N 0.8507(4) 0.0594(5) 0.4723(5) 0.0480(18) Uani 1 1 d . . .
C2 C 0.7885(5) 0.1256(7) 0.3179(7) 0.052(2) Uani 1 1 d . . .
C3 C 0.7804(6) 0.0407(8) 0.2768(8) 0.065(3) Uani 1 1 d . . .
O2 O 0.8016(4) -0.0374(5) 0.3254(7) 0.081(2) Uani 1 1 d . . .
C4 C 0.7471(8) 0.0365(13) 0.1787(12) 0.092(4) Uani 1 1 d . . .
C5 C 0.7259(8) 0.1130(14) 0.1272(11) 0.104(5) Uani 1 1 d . . .
C6 C 0.7307(7) 0.1981(13) 0.1624(9) 0.084(4) Uani 1 1 d . . .
C7 C 0.7630(6) 0.2022(9) 0.2599(8) 0.068(3) Uani 1 1 d . . .
C8 C 0.8934(4) 0.0065(6) 0.6218(7) 0.051(2) Uani 1 1 d . . .
C9 C 0.8836(6) -0.0923(6) 0.5909(8) 0.077(3) Uani 1 1 d . . .
H9A H 0.8395 -0.1155 0.5745 0.116 Uiso 1 1 calc R . .
H9B H 0.9239 -0.1276 0.6426 0.116 Uiso 1 1 calc R . .
H9C H 0.8814 -0.0963 0.5360 0.116 Uiso 1 1 calc R . .
C10 C 0.9173(4) 0.0341(6) 0.7140(7) 0.047(2) Uani 1 1 d . . .
C11 C 0.9286(5) -0.0282(7) 0.7815(8) 0.062(3) Uani 1 1 d . . .
C12 C 0.9502(6) 0.0030(8) 0.8676(9) 0.073(3) Uani 1 1 d . . .
C13 C 0.9630(6) 0.0923(9) 0.8879(9) 0.073(3) Uani 1 1 d . . .
C14 C 0.9535(4) 0.1526(6) 0.8205(7) 0.046(2) Uani 1 1 d . . .
C15 C 0.9738(5) 0.2511(6) 0.8444(6) 0.043(2) Uani 1 1 d . . .
C16 C 0.9212(5) 0.3144(6) 0.8380(7) 0.068(3) Uani 1 1 d . . .
H16A H 0.9472 0.3549 0.8922 0.103 Uiso 1 1 calc R . .
H16B H 0.8873 0.2792 0.8379 0.103 Uiso 1 1 calc R . .
H16C H 0.8955 0.3494 0.7799 0.103 Uiso 1 1 calc R . .
N5 N 1.0457(3) 0.3677(4) 0.8706(5) 0.0407(17) Uani 1 1 d . . .
C17 C 1.1014(4) 0.3885(6) 0.8762(6) 0.041(2) Uani 1 1 d . . .
O3 O 1.1433(3) 0.3281(3) 0.8818(4) 0.0433(15) Uani 1 1 d . . .
C18 C 1.1158(4) 0.4854(5) 0.8753(6) 0.043(2) Uani 1 1 d . . .
O4 O 1.0212(4) 0.5362(5) 0.8772(5) 0.073(2) Uani 1 1 d . . .
C19 C 1.0744(5) 0.5546(6) 0.8744(7) 0.052(2) Uani 1 1 d . . .
C20 C 1.0876(6) 0.6466(6) 0.8667(9) 0.072(3) Uani 1 1 d . . .
C21 C 1.1406(6) 0.6678(7) 0.8625(8) 0.072(3) Uani 1 1 d . . .
C22 C 1.1828(6) 0.6016(7) 0.8664(9) 0.069(3) Uani 1 1 d . . .
C23 C 1.1700(6) 0.5118(7) 0.8728(7) 0.054(3) Uani 1 1 d . . .
N1S N 0.9662(6) 0.2303(8) 0.4027(9) 0.106(4) Uani 1 1 d . . .
C1S C 0.9422(7) 0.2944(10) 0.4006(9) 0.084(4) Uani 1 1 d . . .
C2S C 0.9070(15) 0.3767(14) 0.396(2) 0.100(6) Uani 1 1 d . . .
H1WA H 0.748(3) 0.178(4) 0.522(4) 0.000(19) Uiso 1 1 d . . .
H1WB H 0.770(4) 0.187(4) 0.597(5) 0.00(2) Uiso 1 1 d . . .
H2 H 0.817(9) -0.012(12) 0.392(13) 0.27(9) Uiso 1 1 d . . .
H4 H 0.748(6) -0.020(8) 0.164(9) 0.11(5) Uiso 1 1 d . . .
H5 H 0.708(5) 0.115(6) 0.065(8) 0.08(4) Uiso 1 1 d . . .
H6 H 0.711(6) 0.259(8) 0.143(9) 0.12(5) Uiso 1 1 d . . .
H7 H 0.760(4) 0.252(5) 0.274(5) 0.01(2) Uiso 1 1 d . . .
H11 H 0.921(4) -0.087(5) 0.755(6) 0.06(3) Uiso 1 1 d . . .
H12 H 0.949(4) -0.043(5) 0.905(6) 0.06(3) Uiso 1 1 d . . .
H13 H 0.973(3) 0.122(4) 0.934(5) 0.01(2) Uiso 1 1 d . . .
H4A H 0.997(5) 0.466(6) 0.853(6) 0.08(3) Uiso 1 1 d . . .
H20 H 1.054(5) 0.689(6) 0.861(6) 0.07(3) Uiso 1 1 d . . .
H21 H 1.146(5) 0.731(7) 0.852(6) 0.08(3) Uiso 1 1 d . . .
H22 H 1.213(4) 0.610(5) 0.855(6) 0.05(3) Uiso 1 1 d . . .
H23 H 1.192(5) 0.468(6) 0.873(6) 0.06(3) Uiso 1 1 d . . .
H2S1 H 0.894(17) 0.39(2) 0.37(2) 0.3(2) Uiso 1 1 d . . .
H2S2 H 0.936(8) 0.417(10) 0.408(11) 0.13(6) Uiso 1 1 d . . .
H2S3 H 0.876(15) 0.391(16) 0.40(2) 0.31(16) 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 0.0460(7) 0.0422(6) 0.0480(7) 0.0020(6) 0.0299(6) -0.0006(5)
O1 0.053(4) 0.039(4) 0.055(4) 0.000(3) 0.038(3) -0.002(3)
N2 0.044(4) 0.038(4) 0.041(5) 0.003(3) 0.027(4) 0.002(3)
N3 0.048(5) 0.039(4) 0.062(6) 0.001(4) 0.039(5) -0.005(3)
N4 0.047(5) 0.043(4) 0.041(4) 0.007(3) 0.031(4) -0.002(3)
O1W 0.047(5) 0.054(4) 0.047(5) 0.010(4) 0.027(5) 0.007(4)
C1 0.049(6) 0.055(6) 0.039(6) 0.002(5) 0.030(5) -0.003(5)
N1 0.052(5) 0.054(5) 0.039(5) -0.001(4) 0.029(4) -0.006(4)
C2 0.050(6) 0.067(7) 0.055(7) -0.002(5) 0.041(6) -0.007(5)
C3 0.079(8) 0.074(8) 0.054(7) -0.030(6) 0.048(7) -0.024(6)
O2 0.103(6) 0.069(5) 0.086(6) -0.024(5) 0.066(6) -0.015(4)
C4 0.098(10) 0.103(12) 0.097(12) -0.036(10) 0.073(10) -0.034(9)
C5 0.097(11) 0.169(18) 0.056(10) -0.025(11) 0.054(10) -0.042(11)
C6 0.080(9) 0.124(12) 0.055(8) 0.017(9) 0.046(7) -0.007(9)
C7 0.076(8) 0.066(8) 0.065(8) -0.007(7) 0.047(7) -0.018(7)
C8 0.043(6) 0.030(5) 0.067(7) 0.000(5) 0.029(6) 0.001(4)
C9 0.106(9) 0.033(5) 0.078(8) 0.009(5) 0.051(7) 0.005(5)
C10 0.044(6) 0.043(5) 0.049(6) 0.004(4) 0.027(5) -0.001(4)
C11 0.058(7) 0.059(7) 0.047(7) 0.002(6) 0.023(6) -0.010(5)
C12 0.083(8) 0.063(8) 0.068(9) 0.019(7) 0.046(7) 0.000(6)
C13 0.072(8) 0.085(9) 0.059(9) -0.002(7) 0.041(7) -0.009(7)
C14 0.035(5) 0.054(6) 0.049(6) 0.010(5) 0.026(5) 0.000(4)
C15 0.045(6) 0.056(6) 0.029(5) 0.001(4) 0.023(5) -0.002(4)
C16 0.050(6) 0.077(7) 0.080(8) -0.006(6) 0.042(6) -0.001(5)
N5 0.040(4) 0.038(4) 0.042(5) -0.002(3) 0.025(4) 0.006(3)
C17 0.045(6) 0.045(5) 0.039(6) 0.005(4) 0.029(5) 0.006(4)
O3 0.038(3) 0.034(3) 0.061(4) -0.008(3) 0.033(3) 0.002(2)
C18 0.045(5) 0.034(5) 0.055(6) -0.002(4) 0.034(5) 0.000(4)
O4 0.070(5) 0.050(4) 0.114(6) -0.011(4) 0.066(5) 0.004(4)
C19 0.056(6) 0.040(5) 0.065(7) -0.006(5) 0.041(6) 0.000(5)
C20 0.073(8) 0.035(6) 0.112(10) 0.002(6) 0.062(8) 0.010(5)
C21 0.085(9) 0.039(6) 0.095(9) 0.011(6) 0.058(8) 0.003(6)
C22 0.076(8) 0.053(7) 0.098(9) 0.001(6) 0.066(8) -0.003(6)
C23 0.069(7) 0.039(6) 0.075(8) -0.002(5) 0.056(6) -0.004(5)
N1S 0.125(10) 0.076(8) 0.107(9) 0.003(7) 0.069(8) -0.005(7)
C1S 0.103(10) 0.071(9) 0.084(9) -0.001(8) 0.063(8) -0.013(8)
C2S 0.112(14) 0.101(13) 0.109(15) -0.018(10) 0.081(13) -0.028(10)

_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 1.975(6) . ?
Cu1 O3 1.997(5) 2_756 ?
Cu1 N4 2.107(6) 2_756 ?
Cu1 O1 2.124(6) . ?
Cu1 N3 2.133(7) . ?
Cu1 O1W 2.134(7) . ?
O1 C1 1.278(9) . ?
N2 C8 1.304(10) . ?
N2 N1 1.378(9) . ?
N3 C14 1.339(10) . ?
N3 C10 1.359(10) . ?
N4 C15 1.266(9) . ?
N4 N5 1.391(8) . ?
N4 Cu1 2.107(6) 2_756 ?
C1 N1 1.323(10) . ?
C1 C2 1.493(12) . ?
C2 C7 1.383(14) . ?
C2 C3 1.398(13) . ?
C3 O2 1.331(12) . ?
C3 C4 1.408(17) . ?
C4 C5 1.33(2) . ?
C5 C6 1.37(2) . ?
C6 C7 1.403(15) . ?
C8 C10 1.433(12) . ?
C8 C9 1.515(11) . ?
C10 C11 1.405(12) . ?
C11 C12 1.368(14) . ?
C12 C13 1.340(15) . ?
C13 C14 1.401(13) . ?
C14 C15 1.495(11) . ?
C15 C16 1.510(11) . ?
N5 C17 1.307(9) . ?
C17 O3 1.291(9) . ?
C17 C18 1.464(11) . ?
O3 Cu1 1.997(5) 2_756 ?
C18 C23 1.381(11) . ?
C18 C19 1.411(11) . ?
O4 C19 1.335(10) . ?
C19 C20 1.410(12) . ?
C20 C21 1.355(14) . ?
C21 C22 1.371(13) . ?
C22 C23 1.371(13) . ?
N1S C1S 1.090(14) . ?
C1S C2S 1.44(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
N2 Cu1 O3 167.6(2) . 2_756 ?
N2 Cu1 N4 111.0(3) . 2_756 ?
O3 Cu1 N4 77.4(2) 2_756 2_756 ?
N2 Cu1 O1 76.3(2) . . ?
O3 Cu1 O1 94.8(2) 2_756 . ?
N4 Cu1 O1 91.6(2) 2_756 . ?
N2 Cu1 N3 77.1(3) . . ?
O3 Cu1 N3 111.0(3) 2_756 . ?
N4 Cu1 N3 100.8(2) 2_756 . ?
O1 Cu1 N3 153.2(2) . . ?
N2 Cu1 O1W 85.1(3) . . ?
O3 Cu1 O1W 86.3(3) 2_756 . ?
N4 Cu1 O1W 163.8(3) 2_756 . ?
O1 Cu1 O1W 90.3(3) . . ?
N3 Cu1 O1W 84.4(3) . . ?
C1 O1 Cu1 110.2(5) . . ?
C8 N2 N1 120.5(7) . . ?
C8 N2 Cu1 120.1(6) . . ?
N1 N2 Cu1 118.6(5) . . ?
C14 N3 C10 118.0(7) . . ?
C14 N3 Cu1 130.3(6) . . ?
C10 N3 Cu1 110.3(6) . . ?
C15 N4 N5 115.7(7) . . ?
C15 N4 Cu1 133.2(6) . 2_756 ?
N5 N4 Cu1 110.4(4) . 2_756 ?
O1 C1 N1 124.2(8) . . ?
O1 C1 C2 120.7(8) . . ?
N1 C1 C2 115.1(8) . . ?
C1 N1 N2 110.5(7) . . ?
C7 C2 C3 118.3(10) . . ?
C7 C2 C1 119.8(9) . . ?
C3 C2 C1 122.0(9) . . ?
O2 C3 C4 117.8(12) . . ?
O2 C3 C2 123.2(10) . . ?
C4 C3 C2 119.0(13) . . ?
C5 C4 C3 120.0(14) . . ?
C4 C5 C6 123.9(15) . . ?
C5 C6 C7 116.0(14) . . ?
C6 C7 C2 122.8(13) . . ?
N2 C8 C10 113.5(8) . . ?
N2 C8 C9 122.9(9) . . ?
C10 C8 C9 123.5(8) . . ?
N3 C10 C11 120.8(9) . . ?
N3 C10 C8 116.5(8) . . ?
C11 C10 C8 122.6(9) . . ?
C12 C11 C10 119.6(10) . . ?
C13 C12 C11 119.5(11) . . ?
C12 C13 C14 119.7(12) . . ?
N3 C14 C13 122.2(10) . . ?
N3 C14 C15 116.9(7) . . ?
C13 C14 C15 120.9(10) . . ?
N4 C15 C14 115.8(8) . . ?
N4 C15 C16 126.1(8) . . ?
C14 C15 C16 117.9(7) . . ?
C17 N5 N4 112.8(6) . . ?
O3 C17 N5 123.3(7) . . ?
O3 C17 C18 119.3(7) . . ?
N5 C17 C18 117.4(7) . . ?
C17 O3 Cu1 113.4(5) . 2_756 ?
C23 C18 C19 117.7(8) . . ?
C23 C18 C17 120.3(8) . . ?
C19 C18 C17 121.9(8) . . ?
O4 C19 C20 118.4(8) . . ?
O4 C19 C18 122.3(8) . . ?
C20 C19 C18 119.2(9) . . ?
C21 C20 C19 120.1(10) . . ?
C20 C21 C22 121.4(10) . . ?
C23 C22 C21 119.0(11) . . ?
C22 C23 C18 122.5(10) . . ?
N1S C1S C2S 177.1(17) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        23.26
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.092