# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2011


data_publication_text
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
#TrackingRef '- MBarwiolekStructural.cif'

_publ_contact_author_name        'Magdalena Barwiolek'
_publ_contact_author_address     
;Nicolaus Copernicus University
Faculty of Chemistry
Gagarina 7
87-100 Torun, Poland
;
_publ_contact_author_email       madzia@chem.umk.pl
_publ_contact_author_phone       '+48 (056) 6114516'
_publ_contact_author_fax         '+48 (056) 6542477'
loop_
_publ_author_name
_publ_author_address
M.Barwiolek
;Nicolaus Copernicus University
Faculty of Chemistry
Gagarina 7
87-100 Torun, Poland
;
E.Szlyk
;University of Wroclaw
Faculty of Chemistry
F. Joliot-Curie 14,
50-383 Wroclaw, Poland
;
T.Lis
;Nicolaus Copernicus University
Faculty of Chemistry
Gagarina 7
87-100 Torun, Poland
;
T.M.Muziol
;Nicolaus Copernicus University
Faculty of Chemistry
Gagarina 7
87-100 Torun, Poland
;

data_torun2
_database_code_depnum_ccdc_archive 'CCDC 787460'
#TrackingRef '- MBarwiolekStructural.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C24 H24 N2 O2'
_chemical_formula_sum            'C24 H24 N2 O2'
_chemical_melting_point          ?

_exptl_crystal_description       plate
_exptl_crystal_colour            'light yellow'

_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         372.45

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_int_tables_number      19
_chemical_absolute_configuration syn

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 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_space_group_name_Hall  'P 2ac 2ab'

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                   8.8795(8)
_cell_length_b                   9.2278(11)
_cell_length_c                   23.730(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1944.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5168
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      28.40
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             792
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Sapphire CCD diffractometer'
_diffrn_measurement_method       'omega - 2theta'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5458
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0566
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.37
_diffrn_reflns_theta_max         28.40
_reflns_number_total             2501
_reflns_number_gt                1542
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
Friedel pairs were merged. Anomalous dispersion not included
;

_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^)+(0.0720P)^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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'not refined'
_refine_ls_number_reflns         2501
_refine_ls_number_parameters     255
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0581
_refine_ls_wR_factor_ref         0.1385
_refine_ls_wR_factor_gt          0.1236
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_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
O1 O 0.3886(3) 0.3858(3) 0.51106(9) 0.0562(7) Uani 1 1 d . . .
H1 H 0.3575 0.3158 0.5289 0.084 Uiso 1 1 calc R . .
O2 O 0.2973(3) -0.1383(3) 0.37336(11) 0.0786(9) Uani 1 1 d . . .
H2 H 0.3096 -0.1455 0.4075 0.118 Uiso 1 1 calc R . .
N1 N 0.2794(3) 0.1278(3) 0.52589(10) 0.0442(7) Uani 1 1 d . . .
N2 N 0.4308(3) -0.0978(3) 0.47029(10) 0.0469(7) Uani 1 1 d . . .
C1 C 0.2335(3) 0.2727(4) 0.44344(12) 0.0383(7) Uani 1 1 d . . .
C2 C 0.3303(3) 0.3857(4) 0.46263(13) 0.0419(8) Uani 1 1 d . . .
C3 C 0.3595(4) 0.5031(4) 0.42466(15) 0.0545(9) Uani 1 1 d . . .
H3 H 0.4204 0.5792 0.4365 0.065 Uiso 1 1 calc R . .
C4 C 0.3017(4) 0.5060(5) 0.37294(15) 0.0584(10) Uani 1 1 d . . .
H4 H 0.3272 0.5825 0.3493 0.070 Uiso 1 1 calc R . .
C5 C 0.1412(5) 0.4041(5) 0.29833(14) 0.0667(11) Uani 1 1 d . . .
H5 H 0.1664 0.4812 0.2749 0.080 Uiso 1 1 calc R . .
C6 C 0.0448(5) 0.2994(6) 0.27940(15) 0.0737(13) Uani 1 1 d . . .
H6 H 0.0059 0.3046 0.2431 0.088 Uiso 1 1 calc R . .
C7 C 0.0054(5) 0.1863(5) 0.31433(15) 0.0659(11) Uani 1 1 d . . .
H7 H -0.0621 0.1165 0.3016 0.079 Uiso 1 1 calc R . .
C8 C 0.0645(4) 0.1753(4) 0.36767(13) 0.0538(9) Uani 1 1 d . . .
H8 H 0.0375 0.0976 0.3905 0.065 Uiso 1 1 calc R . .
C9 C 0.1651(4) 0.2798(4) 0.38804(12) 0.0416(8) Uani 1 1 d . . .
C10 C 0.2023(4) 0.3967(4) 0.35233(13) 0.0503(9) Uani 1 1 d . . .
C1' C 0.4297(4) -0.0950(4) 0.53157(12) 0.0460(8) Uani 1 1 d . . .
H1' H 0.5181 -0.0419 0.5452 0.055 Uiso 1 1 calc R . .
C2' C 0.4304(5) -0.2492(4) 0.55609(14) 0.0636(11) Uani 1 1 d . . .
H2'A H 0.3470 -0.3038 0.5404 0.076 Uiso 1 1 calc R . .
H2'B H 0.5232 -0.2976 0.5455 0.076 Uiso 1 1 calc R . .
C3' C 0.4170(5) -0.2462(5) 0.61981(14) 0.0674(11) Uani 1 1 d . . .
H3'A H 0.4114 -0.3447 0.6339 0.081 Uiso 1 1 calc R . .
H3'B H 0.5062 -0.2013 0.6357 0.081 Uiso 1 1 calc R . .
C4' C 0.5187(4) -0.0132(4) 0.44490(13) 0.0484(8) Uani 1 1 d . . .
H4' H 0.5924 0.0339 0.4659 0.058 Uiso 1 1 calc R . .
C1" C 0.2864(4) -0.0175(4) 0.55070(12) 0.0427(8) Uani 1 1 d . . .
H1" H 0.2000 -0.0729 0.5366 0.051 Uiso 1 1 calc R . .
C2" C 0.2755(4) -0.0121(4) 0.61424(12) 0.0496(9) Uani 1 1 d . . .
H2"A H 0.1821 0.0347 0.6251 0.059 Uiso 1 1 calc R . .
H2"B H 0.3584 0.0443 0.6293 0.059 Uiso 1 1 calc R . .
C3" C 0.2803(5) -0.1641(4) 0.63852(15) 0.0612(10) Uani 1 1 d . . .
H3"A H 0.2797 -0.1584 0.6793 0.073 Uiso 1 1 calc R . .
H3"B H 0.1908 -0.2164 0.6269 0.073 Uiso 1 1 calc R . .
C4" C 0.2169(4) 0.1484(4) 0.47659(13) 0.0426(8) Uani 1 1 d . . .
H4" H 0.1566 0.0745 0.4625 0.051 Uiso 1 1 calc R . .
C1A C 0.5117(4) 0.0154(4) 0.38447(13) 0.0480(8) Uani 1 1 d . . .
C2A C 0.3996(4) -0.0450(4) 0.35198(14) 0.0546(10) Uani 1 1 d . . .
C3A C 0.3832(5) -0.0038(5) 0.29572(15) 0.0734(12) Uani 1 1 d . . .
H3A H 0.3060 -0.0422 0.2739 0.088 Uiso 1 1 calc R . .
C4A C 0.4823(5) 0.0940(7) 0.27308(17) 0.0864(15) Uani 1 1 d . . .
H4A H 0.4721 0.1214 0.2356 0.104 Uiso 1 1 calc R . .
C5A C 0.5950(5) 0.1514(6) 0.30440(18) 0.0902(15) Uani 1 1 d . . .
H5A H 0.6624 0.2167 0.2884 0.108 Uiso 1 1 calc R . .
C6A C 0.6089(5) 0.1124(5) 0.35991(15) 0.0705(12) Uani 1 1 d . . .
H6A H 0.6859 0.1525 0.3814 0.085 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
O1 0.0705(16) 0.0398(15) 0.0582(14) -0.0003(12) -0.0158(12) -0.0075(14)
O2 0.103(2) 0.063(2) 0.0701(17) 0.0001(16) -0.0140(17) -0.031(2)
N1 0.0600(16) 0.0306(16) 0.0419(13) 0.0040(12) -0.0061(12) 0.0080(15)
N2 0.0601(16) 0.0361(16) 0.0446(13) 0.0002(13) 0.0040(13) 0.0014(16)
C1 0.0413(16) 0.0330(18) 0.0405(14) 0.0006(14) -0.0009(13) 0.0056(16)
C2 0.0415(17) 0.038(2) 0.0464(17) -0.0014(16) -0.0041(14) 0.0088(17)
C3 0.058(2) 0.043(2) 0.063(2) 0.002(2) -0.0034(17) -0.009(2)
C4 0.066(2) 0.049(2) 0.060(2) 0.018(2) 0.0058(19) -0.004(2)
C5 0.082(3) 0.073(3) 0.0448(19) 0.014(2) -0.0006(18) 0.005(3)
C6 0.087(3) 0.094(4) 0.0406(18) -0.002(2) -0.0088(19) 0.017(3)
C7 0.082(3) 0.066(3) 0.0491(19) -0.014(2) -0.0090(19) 0.003(2)
C8 0.065(2) 0.047(2) 0.0498(18) -0.0038(18) -0.0091(17) 0.005(2)
C9 0.0479(18) 0.0366(19) 0.0404(16) -0.0039(15) -0.0010(14) 0.0088(17)
C10 0.058(2) 0.049(2) 0.0442(16) 0.0057(17) 0.0061(15) 0.011(2)
C1' 0.0558(19) 0.0375(19) 0.0446(16) 0.0027(16) -0.0012(15) 0.0034(19)
C2' 0.097(3) 0.037(2) 0.057(2) 0.0101(19) 0.001(2) 0.016(2)
C3' 0.100(3) 0.045(2) 0.056(2) 0.015(2) 0.003(2) 0.018(3)
C4' 0.0515(19) 0.045(2) 0.0491(17) -0.0037(18) -0.0014(15) 0.004(2)
C1" 0.0526(18) 0.0297(19) 0.0457(16) 0.0043(15) -0.0040(14) -0.0041(17)
C2" 0.0570(19) 0.047(2) 0.0445(17) -0.0003(17) -0.0006(15) 0.006(2)
C3" 0.083(3) 0.051(2) 0.0491(19) 0.0123(18) 0.0053(18) 0.001(2)
C4" 0.0466(18) 0.0361(19) 0.0450(16) -0.0041(15) -0.0033(15) 0.0050(17)
C1A 0.0525(19) 0.043(2) 0.0482(18) -0.0020(17) 0.0010(15) 0.002(2)
C2A 0.065(2) 0.046(2) 0.0530(19) -0.0065(18) 0.0057(17) 0.000(2)
C3A 0.084(3) 0.083(3) 0.053(2) -0.006(2) -0.009(2) 0.002(3)
C4A 0.086(3) 0.123(4) 0.050(2) 0.016(3) 0.006(2) 0.007(4)
C5A 0.090(3) 0.105(4) 0.075(3) 0.029(3) 0.011(3) -0.020(3)
C6A 0.070(2) 0.083(3) 0.059(2) 0.010(2) 0.0061(18) -0.014(3)

_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
O1 C2 1.260(3) . ?
O1 H1 0.8200 . ?
O2 C2A 1.350(4) . ?
O2 H2 0.8200 . ?
N1 C4" 1.309(4) . ?
N1 C1" 1.466(4) . ?
N2 C4' 1.258(4) . ?
N2 C1' 1.455(4) . ?
C1 C4" 1.398(4) . ?
C1 C2 1.426(4) . ?
C1 C9 1.450(4) . ?
C2 C3 1.432(5) . ?
C3 C4 1.330(4) . ?
C3 H3 0.9300 . ?
C4 C10 1.427(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.367(6) . ?
C5 C10 1.393(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.379(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.374(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.401(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.411(5) . ?
C1' C1" 1.529(5) . ?
C1' C2' 1.537(5) . ?
C1' H1' 0.9800 . ?
C2' C3' 1.517(4) . ?
C2' H2'A 0.9700 . ?
C2' H2'B 0.9700 . ?
C3' C3" 1.498(5) . ?
C3' H3'A 0.9700 . ?
C3' H3'B 0.9700 . ?
C4' C1A 1.459(4) . ?
C4' H4' 0.9300 . ?
C1" C2" 1.512(4) . ?
C1" H1" 0.9800 . ?
C2" C3" 1.517(5) . ?
C2" H2"A 0.9700 . ?
C2" H2"B 0.9700 . ?
C3" H3"A 0.9700 . ?
C3" H3"B 0.9700 . ?
C4" H4" 0.9300 . ?
C1A C6A 1.373(5) . ?
C1A C2A 1.377(5) . ?
C2A C3A 1.396(5) . ?
C3A C4A 1.370(6) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.354(6) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.371(5) . ?
C5A H5A 0.9300 . ?
C6A H6A 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
C2 O1 H1 109.5 . . ?
C2A O2 H2 109.5 . . ?
C4" N1 C1" 120.6(3) . . ?
C4' N2 C1' 118.2(3) . . ?
C4" C1 C2 118.9(3) . . ?
C4" C1 C9 120.2(3) . . ?
C2 C1 C9 120.6(3) . . ?
O1 C2 C1 122.6(3) . . ?
O1 C2 C3 120.0(3) . . ?
C1 C2 C3 117.5(3) . . ?
C4 C3 C2 121.7(3) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C10 122.7(3) . . ?
C3 C4 H4 118.7 . . ?
C10 C4 H4 118.7 . . ?
C6 C5 C10 120.8(4) . . ?
C6 C5 H5 119.6 . . ?
C10 C5 H5 119.6 . . ?
C5 C6 C7 119.8(3) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C8 C7 C6 120.8(4) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 120.7(4) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C10 118.0(3) . . ?
C8 C9 C1 123.3(3) . . ?
C10 C9 C1 118.8(3) . . ?
C5 C10 C9 119.9(4) . . ?
C5 C10 C4 121.4(4) . . ?
C9 C10 C4 118.7(3) . . ?
N2 C1' C1" 108.1(2) . . ?
N2 C1' C2' 111.2(3) . . ?
C1" C1' C2' 108.9(3) . . ?
N2 C1' H1' 109.5 . . ?
C1" C1' H1' 109.5 . . ?
C2' C1' H1' 109.5 . . ?
C3' C2' C1' 111.1(3) . . ?
C3' C2' H2'A 109.4 . . ?
C1' C2' H2'A 109.4 . . ?
C3' C2' H2'B 109.4 . . ?
C1' C2' H2'B 109.4 . . ?
H2'A C2' H2'B 108.0 . . ?
C3" C3' C2' 111.6(3) . . ?
C3" C3' H3'A 109.3 . . ?
C2' C3' H3'A 109.3 . . ?
C3" C3' H3'B 109.3 . . ?
C2' C3' H3'B 109.3 . . ?
H3'A C3' H3'B 108.0 . . ?
N2 C4' C1A 123.8(3) . . ?
N2 C4' H4' 118.1 . . ?
C1A C4' H4' 118.1 . . ?
N1 C1" C2" 111.6(3) . . ?
N1 C1" C1' 110.1(3) . . ?
C2" C1" C1' 111.4(3) . . ?
N1 C1" H1" 107.9 . . ?
C2" C1" H1" 107.9 . . ?
C1' C1" H1" 107.9 . . ?
C1" C2" C3" 110.3(3) . . ?
C1" C2" H2"A 109.6 . . ?
C3" C2" H2"A 109.6 . . ?
C1" C2" H2"B 109.6 . . ?
C3" C2" H2"B 109.6 . . ?
H2"A C2" H2"B 108.1 . . ?
C3' C3" C2" 112.2(3) . . ?
C3' C3" H3"A 109.2 . . ?
C2" C3" H3"A 109.2 . . ?
C3' C3" H3"B 109.2 . . ?
C2" C3" H3"B 109.2 . . ?
H3"A C3" H3"B 107.9 . . ?
N1 C4" C1 125.3(3) . . ?
N1 C4" H4" 117.4 . . ?
C1 C4" H4" 117.4 . . ?
C6A C1A C2A 118.7(3) . . ?
C6A C1A C4' 120.6(3) . . ?
C2A C1A C4' 120.5(3) . . ?
O2 C2A C1A 122.3(3) . . ?
O2 C2A C3A 117.6(3) . . ?
C1A C2A C3A 120.0(4) . . ?
C4A C3A C2A 119.2(4) . . ?
C4A C3A H3A 120.4 . . ?
C2A C3A H3A 120.4 . . ?
C5A C4A C3A 121.1(4) . . ?
C5A C4A H4A 119.4 . . ?
C3A C4A H4A 119.4 . . ?
C4A C5A C6A 119.4(5) . . ?
C4A C5A H5A 120.3 . . ?
C6A C5A H5A 120.3 . . ?
C5A C6A C1A 121.5(4) . . ?
C5A C6A H6A 119.3 . . ?
C1A C6A H6A 119.3 . . ?

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
C4" C1 C2 O1 -8.1(5) . . . . ?
C9 C1 C2 O1 177.9(3) . . . . ?
C4" C1 C2 C3 172.4(3) . . . . ?
C9 C1 C2 C3 -1.5(4) . . . . ?
O1 C2 C3 C4 179.1(3) . . . . ?
C1 C2 C3 C4 -1.4(5) . . . . ?
C2 C3 C4 C10 2.6(6) . . . . ?
C10 C5 C6 C7 1.0(6) . . . . ?
C5 C6 C7 C8 -1.5(6) . . . . ?
C6 C7 C8 C9 0.7(6) . . . . ?
C7 C8 C9 C10 0.5(5) . . . . ?
C7 C8 C9 C1 -178.7(3) . . . . ?
C4" C1 C9 C8 8.7(5) . . . . ?
C2 C1 C9 C8 -177.4(3) . . . . ?
C4" C1 C9 C10 -170.6(3) . . . . ?
C2 C1 C9 C10 3.3(4) . . . . ?
C6 C5 C10 C9 0.2(6) . . . . ?
C6 C5 C10 C4 -179.2(4) . . . . ?
C8 C9 C10 C5 -1.0(5) . . . . ?
C1 C9 C10 C5 178.3(3) . . . . ?
C8 C9 C10 C4 178.5(3) . . . . ?
C1 C9 C10 C4 -2.2(5) . . . . ?
C3 C4 C10 C5 178.7(4) . . . . ?
C3 C4 C10 C9 -0.7(5) . . . . ?
C4' N2 C1' C1" 105.4(3) . . . . ?
C4' N2 C1' C2' -135.2(4) . . . . ?
N2 C1' C2' C3' -175.6(3) . . . . ?
C1" C1' C2' C3' -56.6(4) . . . . ?
C1' C2' C3' C3" 55.5(5) . . . . ?
C1' N2 C4' C1A -167.9(3) . . . . ?
C4" N1 C1" C2" -147.2(3) . . . . ?
C4" N1 C1" C1' 88.6(3) . . . . ?
N2 C1' C1" N1 -56.6(3) . . . . ?
C2' C1' C1" N1 -177.5(3) . . . . ?
N2 C1' C1" C2" 179.1(3) . . . . ?
C2' C1' C1" C2" 58.1(4) . . . . ?
N1 C1" C2" C3" 179.1(3) . . . . ?
C1' C1" C2" C3" -57.4(4) . . . . ?
C2' C3' C3" C2" -54.6(5) . . . . ?
C1" C2" C3" C3' 55.2(4) . . . . ?
C1" N1 C4" C1 -164.6(3) . . . . ?
C2 C1 C4" N1 2.7(5) . . . . ?
C9 C1 C4" N1 176.7(3) . . . . ?
N2 C4' C1A C6A 178.2(3) . . . . ?
N2 C4' C1A C2A 3.7(5) . . . . ?
C6A C1A C2A O2 -178.3(4) . . . . ?
C4' C1A C2A O2 -3.7(5) . . . . ?
C6A C1A C2A C3A -2.1(5) . . . . ?
C4' C1A C2A C3A 172.5(4) . . . . ?
O2 C2A C3A C4A 178.1(4) . . . . ?
C1A C2A C3A C4A 1.8(6) . . . . ?
C2A C3A C4A C5A -0.3(7) . . . . ?
C3A C4A C5A C6A -0.9(8) . . . . ?
C4A C5A C6A C1A 0.5(8) . . . . ?
C2A C1A C6A C5A 1.0(6) . . . . ?
C4' C1A C6A C5A -173.6(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 N1 0.82 1.87 2.594(4) 146.6 .
O2 H2 N2 0.82 1.89 2.614(4) 146.7 .
O1 H1 C4" 0.82 2.34 2.791(4) 115.1 .
C4" H4" O1 0.93 2.49 2.947(4) 110.6 4_456

_diffrn_measured_fraction_theta_max 0.899
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.29
_refine_diff_density_rms         0.047

#===END

data_toruncua
_database_code_depnum_ccdc_archive 'CCDC 811740'
#TrackingRef '- MBarwiolekStructural.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H22 Cu N2 O2 0.5(C2 H6 O) 1.25(H2 O)'
_chemical_formula_sum            'C25 H27.50 Cu N2 O3.75'
_chemical_formula_weight         479.53
_chemical_absolute_configuration rm

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           MONOCLINIC
_symmetry_space_group_name_H-M   C2

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

_cell_length_a                   23.010(10)
_cell_length_b                   7.611(3)
_cell_length_c                   25.273(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.25(5)
_cell_angle_gamma                90.00
_cell_volume                     4270(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    6626
_cell_measurement_theta_min      2
_cell_measurement_theta_max      27

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2004
_exptl_absorpt_coefficient_mu    1.058
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.784
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_process_details   'CrysAlis RED (Oxford Diffraction, 1995-2003)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      120(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  
;
'Oxford Xcalibur PX \k-geometry diffractometer with CCD area detector'
;
_diffrn_measurement_method       '\w and \f'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21463
_diffrn_reflns_av_R_equivalents  0.1565
_diffrn_reflns_av_sigmaI/netI    0.2877
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.51
_diffrn_reflns_theta_max         27.52
_reflns_number_total             8507
_reflns_number_gt                3161
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 1995-2003)'
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 1995-2003)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 1995-2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'calc w=1/[\s^2^(Fo^2^)'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_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   -0.07(3)
_refine_ls_number_reflns         8507
_refine_ls_number_parameters     291
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.1857
_refine_ls_R_factor_gt           0.0760
_refine_ls_wR_factor_ref         0.1116
_refine_ls_wR_factor_gt          0.1001
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_restrained_S_all      0.943
_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 0.76773(8) 0.53536(18) 0.76855(7) 0.0308(5) Uani 1 1 d D . .
O1A O 0.8005(4) 0.4341(10) 0.8387(3) 0.030(2) Uiso 1 1 d D . .
C1A C 0.7123(4) 0.4445(15) 0.8748(4) 0.034(4) Uiso 1 1 d D . .
C2A C 0.7726(4) 0.3902(15) 0.8762(4) 0.020(3) Uiso 1 1 d D . .
C3A C 0.8056(5) 0.2941(13) 0.9234(4) 0.027(3) Uiso 1 1 d D . .
H3A H 0.8468 0.2674 0.9271 0.032 Uiso 1 1 calc R . .
C4A C 0.7794(4) 0.2406(14) 0.9627(4) 0.034(4) Uiso 1 1 d D . .
H4A H 0.8026 0.1712 0.9919 0.041 Uiso 1 1 calc R . .
C5A C 0.6963(4) 0.2255(14) 1.0053(4) 0.034(4) Uiso 1 1 d D . .
H5A H 0.7207 0.1592 1.0348 0.041 Uiso 1 1 calc R . .
C6A C 0.6369(5) 0.2658(15) 1.0053(4) 0.039(4) Uiso 1 1 d D . .
H6A H 0.6190 0.2186 1.0320 0.046 Uiso 1 1 calc R . .
C7A C 0.6048(6) 0.3805(16) 0.9634(5) 0.065(5) Uiso 1 1 d D . .
H7A H 0.5660 0.4200 0.9647 0.078 Uiso 1 1 calc R . .
C8A C 0.6275(5) 0.4370(14) 0.9211(5) 0.041(4) Uiso 1 1 d D . .
H8A H 0.6040 0.5115 0.8935 0.049 Uiso 1 1 calc R . .
C9A C 0.6871(4) 0.3832(14) 0.9184(4) 0.022(3) Uiso 1 1 d D . .
C10A C 0.7201(4) 0.2810(14) 0.9629(4) 0.023(3) Uiso 1 1 d D . .
C4"A C 0.6744(4) 0.5194(13) 0.8268(3) 0.021(3) Uiso 1 1 d D . .
H4"A H 0.6336 0.5384 0.8268 0.026 Uiso 1 1 calc R . .
C1"A C 0.6485(3) 0.6684(11) 0.7381(3) 0.023(2) Uiso 1 1 d D . .
H1"A H 0.6608 0.7944 0.7440 0.028 Uiso 1 1 calc R . .
C2"A C 0.5810(4) 0.6585(13) 0.7359(4) 0.040(3) Uiso 1 1 d D . .
H2"1 H 0.5742 0.7089 0.7699 0.049 Uiso 1 1 calc R . .
H2"2 H 0.5677 0.5342 0.7333 0.049 Uiso 1 1 calc R . .
C3"A C 0.5440(4) 0.7616(12) 0.6857(3) 0.033(2) Uiso 1 1 d D . .
H3"1 H 0.5006 0.7448 0.6828 0.040 Uiso 1 1 calc R . .
H3"2 H 0.5530 0.8884 0.6917 0.040 Uiso 1 1 calc R . .
C3'A C 0.5562(4) 0.7082(13) 0.6332(3) 0.040(3) Uiso 1 1 d D . .
H3'1 H 0.5331 0.7841 0.6032 0.048 Uiso 1 1 calc R . .
H3'2 H 0.5431 0.5852 0.6246 0.048 Uiso 1 1 calc R . .
C2'A C 0.6245(4) 0.7247(14) 0.6375(4) 0.037(4) Uiso 1 1 d D . .
H2'1 H 0.6326 0.6854 0.6028 0.044 Uiso 1 1 calc R . .
H2'2 H 0.6371 0.8490 0.6437 0.044 Uiso 1 1 calc R . .
C1'A C 0.6598(3) 0.6129(13) 0.6846(3) 0.032(2) Uiso 1 1 d D . .
H1'A H 0.6470 0.4877 0.6773 0.039 Uiso 1 1 calc R . .
N1A N 0.6894(3) 0.5650(10) 0.7828(3) 0.021(3) Uiso 1 1 d D . .
N2A N 0.7291(3) 0.6228(10) 0.6967(2) 0.015(2) Uiso 1 1 d D . .
C4'A C 0.7531(4) 0.6854(14) 0.6614(4) 0.026(3) Uiso 1 1 d D . .
H4'A H 0.7281 0.7450 0.6308 0.031 Uiso 1 1 calc R . .
C1AA C 0.8187(4) 0.6711(16) 0.6652(4) 0.032(4) Uiso 1 1 d D . .
C2AA C 0.8575(4) 0.5936(16) 0.7115(4) 0.034(4) Uiso 1 1 d D . .
C3AA C 0.9227(4) 0.5953(15) 0.7104(4) 0.046(3) Uiso 1 1 d D . .
H3AA H 0.9521 0.5423 0.7396 0.056 Uiso 1 1 calc R . .
C4AA C 0.9398(5) 0.6700(13) 0.6692(4) 0.054(4) Uiso 1 1 d D . .
H4AA H 0.9815 0.6701 0.6706 0.065 Uiso 1 1 calc R . .
C5AA C 0.9005(5) 0.7463(14) 0.6251(5) 0.053(4) Uiso 1 1 d D . .
H5AA H 0.9146 0.7942 0.5960 0.063 Uiso 1 1 calc R . .
C6AA C 0.8384(5) 0.7532(15) 0.6232(5) 0.041(4) Uiso 1 1 d D . .
H6AA H 0.8107 0.8122 0.5941 0.049 Uiso 1 1 calc R . .
O2A O 0.8453(3) 0.5271(10) 0.7545(3) 0.030(3) Uiso 1 1 d D . .
Cu2 Cu 0.73293(8) 0.12256(17) 0.73163(7) 0.0306(5) Uani 1 1 d D . .
O1B O 0.6975(4) 0.2075(10) 0.6605(3) 0.033(3) Uiso 1 1 d D . .
C1B C 0.7862(4) 0.2410(14) 0.6264(3) 0.017(3) Uiso 1 1 d D . .
C2B C 0.7223(5) 0.2556(17) 0.6223(4) 0.038(4) Uiso 1 1 d D . .
C3B C 0.6856(5) 0.3391(15) 0.5749(4) 0.037(4) Uiso 1 1 d D . .
H3B H 0.6434 0.3471 0.5706 0.044 Uiso 1 1 calc R . .
C4B C 0.7091(5) 0.4070(13) 0.5360(4) 0.031(3) Uiso 1 1 d D . .
H4B H 0.6843 0.4764 0.5076 0.037 Uiso 1 1 calc R . .
C5B C 0.7923(5) 0.4419(16) 0.4949(5) 0.050(4) Uiso 1 1 d D . .
H5B H 0.7662 0.5074 0.4663 0.060 Uiso 1 1 calc R . .
C6B C 0.8523(5) 0.4151(15) 0.4931(5) 0.044(4) Uiso 1 1 d D . .
H6B H 0.8665 0.4615 0.4638 0.053 Uiso 1 1 calc R . .
C7B C 0.8915(5) 0.3165(16) 0.5362(4) 0.040(4) Uiso 1 1 d D . .
H7B H 0.9312 0.2889 0.5343 0.049 Uiso 1 1 calc R . .
C8B C 0.8718(4) 0.2609(14) 0.5808(4) 0.030(3) Uiso 1 1 d D . .
H8B H 0.8987 0.2027 0.6106 0.035 Uiso 1 1 calc R . .
C9B C 0.8095(5) 0.2925(18) 0.5815(4) 0.043(4) Uiso 1 1 d D . .
C10B C 0.7702(4) 0.3770(15) 0.5363(4) 0.032(4) Uiso 1 1 d D . .
C4"B C 0.8264(5) 0.1861(13) 0.6775(4) 0.039(4) Uiso 1 1 d D . .
H4"B H 0.8681 0.1913 0.6794 0.047 Uiso 1 1 calc R . .
C1"B C 0.8593(3) 0.1012(12) 0.7746(3) 0.025(2) Uiso 1 1 d D . .
H1"B H 0.8603 0.2068 0.7984 0.030 Uiso 1 1 calc R . .
C2"B C 0.9238(3) 0.0671(12) 0.7686(3) 0.026(3) Uiso 1 1 d D . .
H2"3 H 0.9230 -0.0276 0.7416 0.031 Uiso 1 1 calc R . .
H2"4 H 0.9399 0.1749 0.7557 0.031 Uiso 1 1 calc R . .
C3"B C 0.9633(4) 0.0135(13) 0.8248(3) 0.044(3) Uiso 1 1 d D . .
H3"3 H 1.0038 -0.0170 0.8209 0.053 Uiso 1 1 calc R . .
H3"4 H 0.9680 0.1161 0.8496 0.053 Uiso 1 1 calc R . .
C3'B C 0.9404(4) -0.1370(13) 0.8511(4) 0.041(3) Uiso 1 1 d D . .
H3'3 H 0.9677 -0.1576 0.8880 0.049 Uiso 1 1 calc R . .
H3'4 H 0.9404 -0.2443 0.8289 0.049 Uiso 1 1 calc R . .
C2'B C 0.8755(4) -0.1021(14) 0.8564(4) 0.033(3) Uiso 1 1 d D . .
H2'3 H 0.8595 -0.2089 0.8699 0.040 Uiso 1 1 calc R . .
H2'4 H 0.8761 -0.0057 0.8828 0.040 Uiso 1 1 calc R . .
C1'B C 0.8358(3) -0.0522(10) 0.8002(3) 0.020(2) Uiso 1 1 d D . .
H1'B H 0.8352 -0.1554 0.7756 0.024 Uiso 1 1 calc R . .
N1B N 0.8133(3) 0.1312(13) 0.7207(3) 0.043(3) Uiso 1 1 d D . .
N2B N 0.7707(3) -0.0060(11) 0.7966(3) 0.031(3) Uiso 1 1 d D . .
C4'B C 0.7487(5) -0.0394(16) 0.8356(5) 0.042(4) Uiso 1 1 d D . .
H4'B H 0.7754 -0.0859 0.8678 0.051 Uiso 1 1 calc R . .
C1AB C 0.6850(4) -0.0141(15) 0.8368(4) 0.025(4) Uiso 1 1 d D . .
C2AB C 0.6457(4) 0.0795(15) 0.7946(4) 0.030(4) Uiso 1 1 d D . .
C3AB C 0.5838(4) 0.1096(14) 0.7999(4) 0.032(3) Uiso 1 1 d D . .
H3AB H 0.5554 0.1744 0.7728 0.039 Uiso 1 1 calc R . .
C4AB C 0.5685(4) 0.0429(11) 0.8442(3) 0.029(3) Uiso 1 1 d D . .
H4AB H 0.5283 0.0589 0.8463 0.035 Uiso 1 1 calc R . .
C5AB C 0.6074(4) -0.0461(12) 0.8859(4) 0.029(3) Uiso 1 1 d D . .
H5AB H 0.5945 -0.0898 0.9161 0.035 Uiso 1 1 calc R . .
C6AB C 0.6672(5) -0.0711(14) 0.8828(4) 0.037(4) Uiso 1 1 d D . .
H6AB H 0.6955 -0.1270 0.9122 0.044 Uiso 1 1 calc R . .
O2B O 0.6563(3) 0.1454(10) 0.7495(3) 0.028(3) Uiso 1 1 d D . .
O1W O 0.5117(6) 0.0956(16) 0.5402(5) 0.031(4) Uiso 0.50 1 d P A 1
O2W O 0.5449(7) 0.1889(18) 0.5813(6) 0.053(5) Uiso 0.50 1 d P A 1
O3W O 0.5772(6) 0.2095(17) 0.6460(6) 0.045(4) Uiso 0.50 1 d P A 1
O1 O 0.5290(8) 0.478(2) 0.4900(7) 0.059(6) Uiso 0.50 1 d PD B -2
C1 C 0.4787(16) 0.393(4) 0.501(3) 0.18(2) Uiso 0.50 1 d PD B -2
H1C H 0.4438 0.3980 0.4687 0.220 Uiso 0.50 1 calc PR B -2
H1D H 0.4675 0.4543 0.5319 0.220 Uiso 0.50 1 calc PR B -2
C2 C 0.495(2) 0.201(3) 0.5172(16) 0.121(15) Uiso 0.50 1 d PD B -2
H2C H 0.4593 0.1389 0.5214 0.181 Uiso 0.50 1 calc PR B -2
H2D H 0.5266 0.1974 0.5519 0.181 Uiso 0.50 1 calc PR B -2
H2E H 0.5098 0.1447 0.4883 0.181 Uiso 0.50 1 calc PR B -2
O2 O 1.0166(13) 0.227(3) 0.9934(15) 0.124(11) Uiso 0.50 1 d PD C -3
C3 C 0.984(2) 0.385(4) 0.9780(14) 0.16(2) Uiso 0.50 1 d PD C -3
H3C H 0.9407 0.3642 0.9763 0.197 Uiso 0.50 1 calc PR C -3
H3D H 0.9862 0.4211 0.9411 0.197 Uiso 0.50 1 calc PR C -3
C4 C 1.0087(17) 0.531(3) 1.0195(11) 0.092(12) Uiso 0.50 1 d PD C -3
H4C H 1.0332 0.4791 1.0536 0.138 Uiso 0.50 1 calc PR C -3
H4D H 0.9753 0.5970 1.0272 0.138 Uiso 0.50 1 calc PR C -3
H4E H 1.0337 0.6105 1.0042 0.138 Uiso 0.50 1 calc PR C -3
O4W O 0.9244(11) 0.435(3) 0.8757(10) 0.023(6) Uiso 0.25 1 d P D 4
O5W O 0.9734(6) 0.4824(17) 0.9387(6) 0.026(4) Uiso 0.50 1 d P D 4
O6W O 0.9827(11) 0.228(3) 0.9503(10) 0.035(7) Uiso 0.25 1 d P E 4

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 0.0243(12) 0.0326(11) 0.0347(11) -0.0038(9) 0.0062(10) 0.0015(10)
Cu2 0.0218(11) 0.0357(11) 0.0343(11) 0.0030(10) 0.0073(10) 0.0048(9)

_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 O1A 1.897(6) . ?
Cu1 O2A 1.912(7) . ?
Cu1 N2A 1.920(6) . ?
Cu1 N1A 1.942(7) . ?
O1A C2A 1.323(8) . ?
C1A C4"A 1.414(9) . ?
C1A C2A 1.439(10) . ?
C1A C9A 1.451(9) . ?
C2A C3A 1.434(10) . ?
C3A C4A 1.353(10) . ?
C3A H3A 0.9500 . ?
C4A C10A 1.400(11) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.399(12) . ?
C5A C10A 1.392(10) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.419(11) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.378(11) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.448(10) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.413(9) . ?
C4"A N1A 1.294(8) . ?
C4"A H4"A 0.9500 . ?
C1"A N1A 1.490(8) . ?
C1"A C1'A 1.503(9) . ?
C1"A C2"A 1.543(10) . ?
C1"A H1"A 1.0000 . ?
C2"A C3"A 1.543(10) . ?
C2"A H2"1 0.9900 . ?
C2"A H2"2 0.9900 . ?
C3"A C3'A 1.484(9) . ?
C3"A H3"1 0.9900 . ?
C3"A H3"2 0.9900 . ?
C3'A C2'A 1.550(10) . ?
C3'A H3'1 0.9900 . ?
C3'A H3'2 0.9900 . ?
C2'A C1'A 1.513(10) . ?
C2'A H2'1 0.9900 . ?
C2'A H2'2 0.9900 . ?
C1'A N2A 1.544(8) . ?
C1'A H1'A 1.0000 . ?
N2A C4'A 1.259(8) . ?
C4'A C1AA 1.490(10) . ?
C4'A H4'A 0.9500 . ?
C1AA C2AA 1.401(10) . ?
C1AA C6AA 1.408(10) . ?
C2AA O2A 1.294(9) . ?
C2AA C3AA 1.508(10) . ?
C3AA C4AA 1.335(10) . ?
C3AA H3AA 0.9500 . ?
C4AA C5AA 1.367(10) . ?
C4AA H4AA 0.9500 . ?
C5AA C6AA 1.418(11) . ?
C5AA H5AA 0.9500 . ?
C6AA H6AA 0.9500 . ?
Cu2 O1B 1.883(6) . ?
Cu2 N2B 1.913(7) . ?
Cu2 N1B 1.941(8) . ?
Cu2 O2B 1.939(6) . ?
O1B C2B 1.296(9) . ?
C1B C9B 1.431(9) . ?
C1B C4"B 1.439(9) . ?
C1B C2B 1.451(10) . ?
C2B C3B 1.420(10) . ?
C3B C4B 1.344(10) . ?
C3B H3B 0.9500 . ?
C4B C10B 1.423(11) . ?
C4B H4B 0.9500 . ?
C5B C10B 1.372(10) . ?
C5B C6B 1.408(12) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.430(11) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.387(9) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.459(10) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.411(10) . ?
C4"B N1B 1.276(9) . ?
C4"B H4"B 0.9500 . ?
C1"B C1'B 1.502(9) . ?
C1"B N1B 1.508(9) . ?
C1"B C2"B 1.554(9) . ?
C1"B H1"B 1.0000 . ?
C2"B C3"B 1.527(9) . ?
C2"B H2"3 0.9900 . ?
C2"B H2"4 0.9900 . ?
C3"B C3'B 1.488(10) . ?
C3"B H3"3 0.9900 . ?
C3"B H3"4 0.9900 . ?
C3'B C2'B 1.557(10) . ?
C3'B H3'3 0.9900 . ?
C3'B H3'4 0.9900 . ?
C2'B C1'B 1.520(10) . ?
C2'B H2'3 0.9900 . ?
C2'B H2'4 0.9900 . ?
C1'B N2B 1.519(9) . ?
C1'B H1'B 1.0000 . ?
N2B C4'B 1.246(9) . ?
C4'B C1AB 1.488(10) . ?
C4'B H4'B 0.9500 . ?
C1AB C6AB 1.399(9) . ?
C1AB C2AB 1.398(9) . ?
C2AB O2B 1.327(8) . ?
C2AB C3AB 1.483(10) . ?
C3AB C4AB 1.356(9) . ?
C3AB H3AB 0.9500 . ?
C4AB C5AB 1.369(9) . ?
C4AB H4AB 0.9500 . ?
C5AB C6AB 1.411(10) . ?
C5AB H5AB 0.9500 . ?
C6AB H6AB 0.9500 . ?
O1W O2W 1.323(19) . ?
O2W O3W 1.62(2) . ?
O1 C1 1.419(5) . ?
C1 C2 1.537(5) . ?
C1 H1C 0.9900 . ?
C1 H1D 0.9900 . ?
C2 H2C 0.9800 . ?
C2 H2D 0.9800 . ?
C2 H2E 0.9800 . ?
O2 C3 1.420(5) . ?
C3 C4 1.535(5) . ?
C3 H3C 0.9900 . ?
C3 H3D 0.9900 . ?
C4 H4C 0.9800 . ?
C4 H4D 0.9800 . ?
C4 H4E 0.9800 . ?
O4W O5W 1.73(3) . ?

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
O1A Cu1 O2A 89.9(3) . . ?
O1A Cu1 N2A 175.0(4) . . ?
O2A Cu1 N2A 93.3(3) . . ?
O1A Cu1 N1A 92.0(3) . . ?
O2A Cu1 N1A 175.2(4) . . ?
N2A Cu1 N1A 85.1(3) . . ?
C2A O1A Cu1 128.6(6) . . ?
C4"A C1A C2A 120.6(8) . . ?
C4"A C1A C9A 120.2(8) . . ?
C2A C1A C9A 117.6(8) . . ?
O1A C2A C1A 123.9(8) . . ?
O1A C2A C3A 118.3(8) . . ?
C1A C2A C3A 117.6(8) . . ?
C4A C3A C2A 121.5(9) . . ?
C4A C3A H3A 119.2 . . ?
C2A C3A H3A 119.2 . . ?
C10A C4A C3A 124.1(9) . . ?
C10A C4A H4A 118.0 . . ?
C3A C4A H4A 118.0 . . ?
C6A C5A C10A 120.9(9) . . ?
C6A C5A H5A 119.5 . . ?
C10A C5A H5A 119.5 . . ?
C5A C6A C7A 117.0(10) . . ?
C5A C6A H6A 121.5 . . ?
C7A C6A H6A 121.5 . . ?
C8A C7A C6A 122.7(11) . . ?
C8A C7A H7A 118.6 . . ?
C6A C7A H7A 118.6 . . ?
C7A C8A C9A 120.3(10) . . ?
C7A C8A H8A 119.8 . . ?
C9A C8A H8A 119.8 . . ?
C10A C9A C8A 115.8(8) . . ?
C10A C9A C1A 122.9(8) . . ?
C8A C9A C1A 121.1(8) . . ?
C4A C10A C5A 121.2(8) . . ?
C4A C10A C9A 115.9(8) . . ?
C5A C10A C9A 122.8(8) . . ?
N1A C4"A C1A 127.1(8) . . ?
N1A C4"A H4"A 116.5 . . ?
C1A C4"A H4"A 116.5 . . ?
N1A C1"A C1'A 108.1(6) . . ?
N1A C1"A C2"A 115.5(6) . . ?
C1'A C1"A C2"A 111.4(7) . . ?
N1A C1"A H1"A 107.2 . . ?
C1'A C1"A H1"A 107.2 . . ?
C2"A C1"A H1"A 107.2 . . ?
C1"A C2"A C3"A 109.6(7) . . ?
C1"A C2"A H2"1 109.7 . . ?
C3"A C2"A H2"1 109.7 . . ?
C1"A C2"A H2"2 109.7 . . ?
C3"A C2"A H2"2 109.7 . . ?
H2"1 C2"A H2"2 108.2 . . ?
C3'A C3"A C2"A 113.8(7) . . ?
C3'A C3"A H3"1 108.8 . . ?
C2"A C3"A H3"1 108.8 . . ?
C3'A C3"A H3"2 108.8 . . ?
C2"A C3"A H3"2 108.8 . . ?
H3"1 C3"A H3"2 107.7 . . ?
C3"A C3'A C2'A 110.0(8) . . ?
C3"A C3'A H3'1 109.7 . . ?
C2'A C3'A H3'1 109.7 . . ?
C3"A C3'A H3'2 109.7 . . ?
C2'A C3'A H3'2 109.7 . . ?
H3'1 C3'A H3'2 108.2 . . ?
C1'A C2'A C3'A 109.6(7) . . ?
C1'A C2'A H2'1 109.8 . . ?
C3'A C2'A H2'1 109.8 . . ?
C1'A C2'A H2'2 109.8 . . ?
C3'A C2'A H2'2 109.8 . . ?
H2'1 C2'A H2'2 108.2 . . ?
C2'A C1'A C1"A 111.4(7) . . ?
C2'A C1'A N2A 116.2(7) . . ?
C1"A C1'A N2A 102.8(6) . . ?
C2'A C1'A H1'A 108.7 . . ?
C1"A C1'A H1'A 108.7 . . ?
N2A C1'A H1'A 108.7 . . ?
C4"A N1A C1"A 122.4(7) . . ?
C4"A N1A Cu1 126.7(6) . . ?
C1"A N1A Cu1 110.6(4) . . ?
C4'A N2A C1'A 120.1(7) . . ?
C4'A N2A Cu1 128.4(6) . . ?
C1'A N2A Cu1 111.6(5) . . ?
N2A C4'A C1AA 123.5(9) . . ?
N2A C4'A H4'A 118.2 . . ?
C1AA C4'A H4'A 118.2 . . ?
C2AA C1AA C6AA 123.7(9) . . ?
C2AA C1AA C4'A 119.8(8) . . ?
C6AA C1AA C4'A 116.2(8) . . ?
O2A C2AA C1AA 129.4(8) . . ?
O2A C2AA C3AA 117.0(8) . . ?
C1AA C2AA C3AA 113.6(8) . . ?
C4AA C3AA C2AA 121.2(9) . . ?
C4AA C3AA H3AA 119.4 . . ?
C2AA C3AA H3AA 119.4 . . ?
C3AA C4AA C5AA 123.4(10) . . ?
C3AA C4AA H4AA 118.3 . . ?
C5AA C4AA H4AA 118.3 . . ?
C4AA C5AA C6AA 119.2(10) . . ?
C4AA C5AA H5AA 120.4 . . ?
C6AA C5AA H5AA 120.4 . . ?
C5AA C6AA C1AA 118.7(10) . . ?
C5AA C6AA H6AA 120.6 . . ?
C1AA C6AA H6AA 120.6 . . ?
C2AA O2A Cu1 124.2(6) . . ?
O1B Cu2 N2B 168.6(4) . . ?
O1B Cu2 N1B 92.4(3) . . ?
N2B Cu2 N1B 84.6(3) . . ?
O1B Cu2 O2B 90.0(3) . . ?
N2B Cu2 O2B 94.7(3) . . ?
N1B Cu2 O2B 171.2(4) . . ?
C2B O1B Cu2 130.1(7) . . ?
C9B C1B C4"B 120.4(8) . . ?
C9B C1B C2B 120.4(8) . . ?
C4"B C1B C2B 119.1(8) . . ?
O1B C2B C3B 118.3(9) . . ?
O1B C2B C1B 124.1(8) . . ?
C3B C2B C1B 117.5(8) . . ?
C4B C3B C2B 121.7(10) . . ?
C4B C3B H3B 119.2 . . ?
C2B C3B H3B 119.2 . . ?
C3B C4B C10B 121.3(9) . . ?
C3B C4B H4B 119.3 . . ?
C10B C4B H4B 119.3 . . ?
C10B C5B C6B 122.4(10) . . ?
C10B C5B H5B 118.8 . . ?
C6B C5B H5B 118.8 . . ?
C7B C6B C5B 118.5(10) . . ?
C7B C6B H6B 120.7 . . ?
C5B C6B H6B 120.7 . . ?
C8B C7B C6B 120.3(10) . . ?
C8B C7B H7B 119.9 . . ?
C6B C7B H7B 119.9 . . ?
C7B C8B C9B 119.6(9) . . ?
C7B C8B H8B 120.2 . . ?
C9B C8B H8B 120.2 . . ?
C10B C9B C1B 118.2(9) . . ?
C10B C9B C8B 119.1(9) . . ?
C1B C9B C8B 122.6(9) . . ?
C5B C10B C9B 119.7(9) . . ?
C5B C10B C4B 120.1(9) . . ?
C9B C10B C4B 120.0(9) . . ?
N1B C4"B C1B 128.5(9) . . ?
N1B C4"B H4"B 115.8 . . ?
C1B C4"B H4"B 115.8 . . ?
C1'B C1"B N1B 105.1(7) . . ?
C1'B C1"B C2"B 111.9(7) . . ?
N1B C1"B C2"B 113.5(6) . . ?
C1'B C1"B H1"B 108.7 . . ?
N1B C1"B H1"B 108.7 . . ?
C2"B C1"B H1"B 108.7 . . ?
C3"B C2"B C1"B 107.7(6) . . ?
C3"B C2"B H2"3 110.2 . . ?
C1"B C2"B H2"3 110.2 . . ?
C3"B C2"B H2"4 110.2 . . ?
C1"B C2"B H2"4 110.2 . . ?
H2"3 C2"B H2"4 108.5 . . ?
C3'B C3"B C2"B 115.2(8) . . ?
C3'B C3"B H3"3 108.5 . . ?
C2"B C3"B H3"3 108.5 . . ?
C3'B C3"B H3"4 108.5 . . ?
C2"B C3"B H3"4 108.5 . . ?
H3"3 C3"B H3"4 107.5 . . ?
C3"B C3'B C2'B 111.5(8) . . ?
C3"B C3'B H3'3 109.3 . . ?
C2'B C3'B H3'3 109.3 . . ?
C3"B C3'B H3'4 109.3 . . ?
C2'B C3'B H3'4 109.3 . . ?
H3'3 C3'B H3'4 108.0 . . ?
C1'B C2'B C3'B 108.5(7) . . ?
C1'B C2'B H2'3 110.0 . . ?
C3'B C2'B H2'3 110.0 . . ?
C1'B C2'B H2'4 110.0 . . ?
C3'B C2'B H2'4 110.0 . . ?
H2'3 C2'B H2'4 108.4 . . ?
C1"B C1'B N2B 104.8(6) . . ?
C1"B C1'B C2'B 113.6(7) . . ?
N2B C1'B C2'B 117.1(7) . . ?
C1"B C1'B H1'B 106.9 . . ?
N2B C1'B H1'B 106.9 . . ?
C2'B C1'B H1'B 106.9 . . ?
C4"B N1B C1"B 123.7(8) . . ?
C4"B N1B Cu2 125.5(7) . . ?
C1"B N1B Cu2 109.5(5) . . ?
C4'B N2B C1'B 120.3(7) . . ?
C4'B N2B Cu2 126.6(7) . . ?
C1'B N2B Cu2 112.9(5) . . ?
N2B C4'B C1AB 126.6(10) . . ?
N2B C4'B H4'B 116.7 . . ?
C1AB C4'B H4'B 116.7 . . ?
C6AB C1AB C2AB 121.3(8) . . ?
C6AB C1AB C4'B 118.8(8) . . ?
C2AB C1AB C4'B 119.6(8) . . ?
O2B C2AB C1AB 128.3(8) . . ?
O2B C2AB C3AB 114.7(8) . . ?
C1AB C2AB C3AB 117.1(8) . . ?
C4AB C3AB C2AB 118.6(8) . . ?
C4AB C3AB H3AB 120.7 . . ?
C2AB C3AB H3AB 120.7 . . ?
C5AB C4AB C3AB 124.2(8) . . ?
C5AB C4AB H4AB 117.9 . . ?
C3AB C4AB H4AB 117.9 . . ?
C4AB C5AB C6AB 118.2(9) . . ?
C4AB C5AB H5AB 120.9 . . ?
C6AB C5AB H5AB 120.9 . . ?
C1AB C6AB C5AB 120.4(9) . . ?
C1AB C6AB H6AB 119.8 . . ?
C5AB C6AB H6AB 119.8 . . ?
C2AB O2B Cu2 123.4(6) . . ?
O1W O2W O3W 149.7(12) . . ?
O1 C1 C2 109.1(8) . . ?
O1 C1 H1C 109.9 . . ?
C2 C1 H1C 109.9 . . ?
O1 C1 H1D 109.9 . . ?
C2 C1 H1D 109.9 . . ?
H1C C1 H1D 108.3 . . ?
C1 C2 H2C 109.5 . . ?
C1 C2 H2D 109.5 . . ?
H2C C2 H2D 109.5 . . ?
C1 C2 H2E 109.5 . . ?
H2C C2 H2E 109.5 . . ?
H2D C2 H2E 109.5 . . ?
O2 C3 C4 110.4(8) . . ?
O2 C3 H3C 109.6 . . ?
C4 C3 H3C 109.6 . . ?
O2 C3 H3D 109.6 . . ?
C4 C3 H3D 109.6 . . ?
H3C C3 H3D 108.1 . . ?
C3 C4 H4C 109.5 . . ?
C3 C4 H4D 109.5 . . ?
H4C C4 H4D 109.5 . . ?
C3 C4 H4E 109.5 . . ?
H4C C4 H4E 109.5 . . ?
H4D C4 H4E 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.98
_refine_diff_density_min         -0.92
_refine_diff_density_rms         0.099
# start Validation Reply Form
_vrf_PLAT201_toruncua            
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 56
RESPONSE: Crystal was very small and the number of reflations to small to
refine all atoms anisotropically
;
_vrf_PLAT430_toruncua            
;
PROBLEM: Short Inter D...A Contact O6W .. O6W .. 2.43 Ang.
RESPONSE: The O6W water molecule is disordered with site occupation 0.25
;
# end Validation Reply Form
#===END