##############################################################################
### ###
### Electronic paper (Acta Crystallographica Section E) ###
### ###
##############################################################################
# #
# This CIF contains the data in a paper accepted for publication in Acta #
# Crystallographica Section E. It conforms to the requirements of Notes #
# for Authors for Section E, and has been peer reviewed under the auspices #
# of the IUCr Commission on Journals. #
# #
# Full details of the Crystallographic Information File format #
# are given in the paper "The Crystallographic Information File (CIF): #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H. #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685]. #
# #
# The current version of the core CIF dictionary is obtainable from #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4. #
# #
# Software is freely available for graphical display of the structure(s) in #
# this CIF. For information consult the CIF home page http://www.iucr.org/ #
# cif/home.html #
# #
# This file may be used for bona fide research purposes within the #
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data_I
_audit_creation_method SHELXL-97
_chemical_name_systematic
;
(2,9-Dimethyl-1,10-phenanthroline-
\k^2^N,N')bis(2-hydroxybenzoato-\kO)copper(II)
;
_chemical_name_common ?
_chemical_formula_moiety 'C28 H22 Cu N2 O6'
_chemical_formula_sum 'C28 H22 Cu N2 O6'
_chemical_formula_iupac '[Cu (C7 H5 O3)2 (C14 H12 N2)]'
_chemical_formula_weight 546.02
_chemical_melting_point ?
_symmetry_cell_setting Monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_space_group_name_Hall '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
_cell_length_a 23.819(2)
_cell_length_b 12.2576(11)
_cell_length_c 17.9084(17)
_cell_angle_alpha 90.00
_cell_angle_beta 112.0230(10)
_cell_angle_gamma 90.00
_cell_volume 4847.0(8)
_cell_formula_units_Z 8
_cell_measurement_reflns_used 3270
_cell_measurement_theta_min 2.44
_cell_measurement_theta_max 19.24
_cell_measurement_temperature 291(2)
_exptl_crystal_description block
_exptl_crystal_colour green
_exptl_crystal_size_max 0.30
_exptl_crystal_size_mid 0.21
_exptl_crystal_size_min 0.19
_exptl_crystal_density_diffrn 1.496
_exptl_crystal_density_meas ?
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 2248
_exptl_absorpt_coefficient_mu 0.949
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details '(SADABS; Sheldrick, 2004)'
_exptl_absorpt_correction_T_min 0.7652
_exptl_absorpt_correction_T_max 0.8366
_exptl_special_details
;
;
_diffrn_ambient_temperature 291(2)
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device_type 'Bruker APEXII CCD area-detector'
_diffrn_measurement_method '\f and \w'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number 30637
_diffrn_reflns_av_R_equivalents 0.0596
_diffrn_reflns_av_sigmaI/netI 0.0617
_diffrn_reflns_theta_min 2.44
_diffrn_reflns_theta_max 25.50
_diffrn_reflns_theta_full 25.50
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_limit_h_min -28
_diffrn_reflns_limit_h_max 27
_diffrn_reflns_limit_k_min -14
_diffrn_reflns_limit_k_max 14
_diffrn_reflns_limit_l_min -21
_diffrn_reflns_limit_l_max 21
_diffrn_standards_number 0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% ?
_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^ > \s(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.
;
_reflns_number_total 8932
_reflns_number_gt 5274
_reflns_threshold_expression I>2\s(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_R_factor_all 0.0943
_refine_ls_R_factor_gt 0.0450
_refine_ls_wR_factor_gt 0.0979
_refine_ls_wR_factor_ref 0.1215
_refine_ls_goodness_of_fit_ref 1.014
_refine_ls_restrained_S_all 1.014
_refine_ls_number_reflns 8932
_refine_ls_number_parameters 675
_refine_ls_number_restraints 0
_refine_ls_hydrogen_treatment constr
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.051P)^2^+0.2481P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_diff_density_max 0.383
_refine_diff_density_min -0.448
_refine_ls_extinction_method none
_refine_ls_extinction_coef ?
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'
_computing_data_collection 'APEX2 (Bruker, 2004)'
_computing_cell_refinement 'APEX2 (Bruker, 2004) and SAINT (Bruker, 2004)'
_computing_data_reduction 'SAINT (Bruker, 2004)'
_computing_structure_solution 'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics 'SHELXTL (Sheldrick, 2008)'
_computing_publication_material 'publCIF (Westrip, 2008)'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.416752(19) 0.76816(4) 0.34347(3) 0.04372(14) Uani d . 1 . .
Cu Cu2 0.91833(2) 0.24372(4) 0.06488(3) 0.04679(15) Uani d . 1 . .
O O1 0.42604(14) 0.5478(3) 0.36158(18) 0.0828(10) Uani d . 1 . .
O O2 0.37117(12) 0.6601(2) 0.26599(15) 0.0537(7) Uani d . 1 . .
O O3 0.4003(2) 0.3447(3) 0.3513(2) 0.1039(13) Uani d . 1 . .
H H3 0.4177 0.4014 0.3714 0.156 Uiso calc R 1 . .
O O4 0.42450(12) 0.8580(2) 0.25824(15) 0.0525(7) Uani d . 1 . .
O O5 0.33691(13) 0.9202(2) 0.25654(16) 0.0636(8) Uani d . 1 . .
O O6 0.26673(13) 1.0250(3) 0.13213(18) 0.0715(8) Uani d . 1 . .
H H6 0.2774 0.9978 0.1772 0.107 Uiso calc R 1 . .
O O7 0.92602(13) 0.4499(2) 0.07908(17) 0.0690(8) Uani d . 1 . .
O O8 0.85069(12) 0.3372(2) 0.06067(17) 0.0611(7) Uani d . 1 . .
O O9 0.90651(19) 0.6548(3) 0.0833(3) 0.1015(12) Uani d . 1 . .
H H9 0.9264 0.5995 0.0853 0.152 Uiso calc R 1 . .
O O10 0.92554(11) 0.1888(2) 0.16999(15) 0.0540(7) Uani d . 1 . .
O O11 0.84406(12) 0.0976(2) 0.09313(15) 0.0568(7) Uani d . 1 . .
O O12 0.79075(13) -0.0325(2) 0.15603(18) 0.0675(8) Uani d . 1 . .
H H12 0.7973 -0.0009 0.1198 0.101 Uiso calc R 1 . .
N N1 0.38290(13) 0.7629(2) 0.43145(16) 0.0390(7) Uani d . 1 . .
N N2 0.49111(13) 0.8211(2) 0.43227(17) 0.0404(7) Uani d . 1 . .
N N3 0.90189(14) 0.1985(2) -0.05127(18) 0.0461(8) Uani d . 1 . .
N N4 1.00369(13) 0.2094(2) 0.08003(19) 0.0456(8) Uani d . 1 . .
C C1 0.35133(17) 0.4709(3) 0.2453(2) 0.0479(10) Uani d . 1 . .
C C2 0.3600(2) 0.3653(4) 0.2763(3) 0.0668(12) Uani d . 1 . .
C C3 0.3263(3) 0.2798(4) 0.2294(4) 0.0814(16) Uani d . 1 . .
H H3A 0.3305 0.2098 0.2509 0.098 Uiso calc R 1 . .
C C4 0.2874(2) 0.2979(4) 0.1529(4) 0.0787(15) Uani d . 1 . .
H H4 0.2660 0.2397 0.1220 0.094 Uiso calc R 1 . .
C C5 0.27904(19) 0.4010(4) 0.1202(3) 0.0681(12) Uani d . 1 . .
H H5 0.2524 0.4125 0.0675 0.082 Uiso calc R 1 . .
C C6 0.31061(17) 0.4865(3) 0.1665(2) 0.0543(10) Uani d . 1 . .
H H6A 0.3047 0.5564 0.1448 0.065 Uiso calc R 1 . .
C C7 0.38553(18) 0.5648(4) 0.2941(2) 0.0521(10) Uani d . 1 . .
C C8 0.36927(17) 0.9750(3) 0.1521(2) 0.0444(9) Uani d . 1 . .
C C9 0.3138(2) 1.0240(3) 0.1071(2) 0.0552(11) Uani d . 1 . .
C C10 0.3058(2) 1.0737(4) 0.0339(3) 0.0713(13) Uani d . 1 . .
H H10 0.2688 1.1055 0.0037 0.086 Uiso calc R 1 . .
C C11 0.3519(3) 1.0761(4) 0.0061(3) 0.0842(16) Uani d . 1 . .
H H11 0.3459 1.1088 -0.0431 0.101 Uiso calc R 1 . .
C C12 0.4071(2) 1.0306(4) 0.0503(3) 0.0806(14) Uani d . 1 . .
H H12A 0.4386 1.0337 0.0317 0.097 Uiso calc R 1 . .
C C13 0.4154(2) 0.9797(3) 0.1232(2) 0.0606(11) Uani d . 1 . .
H H13 0.4527 0.9483 0.1529 0.073 Uiso calc R 1 . .
C C14 0.37703(19) 0.9146(3) 0.2272(2) 0.0474(10) Uani d . 1 . .
C C15 0.32818(16) 0.7343(3) 0.4286(2) 0.0445(9) Uani d . 1 . .
C C16 0.31365(18) 0.7396(3) 0.4971(2) 0.0535(10) Uani d . 1 . .
H H16 0.2753 0.7183 0.4938 0.064 Uiso calc R 1 . .
C C17 0.35443(19) 0.7751(3) 0.5680(3) 0.0545(11) Uani d . 1 . .
H H17 0.3446 0.7770 0.6136 0.065 Uiso calc R 1 . .
C C18 0.41203(17) 0.8093(3) 0.5725(2) 0.0452(9) Uani d . 1 . .
C C19 0.45829(19) 0.8514(3) 0.6437(2) 0.0568(11) Uani d . 1 . .
H H19 0.4510 0.8555 0.6912 0.068 Uiso calc R 1 . .
C C20 0.5121(2) 0.8852(3) 0.6438(2) 0.0603(11) Uani d . 1 . .
H H20 0.5408 0.9140 0.6905 0.072 Uiso calc R 1 . .
C C21 0.52535(16) 0.8772(3) 0.5721(2) 0.0467(10) Uani d . 1 . .
C C22 0.58051(18) 0.9085(3) 0.5682(2) 0.0587(11) Uani d . 1 . .
H H22 0.6104 0.9403 0.6125 0.070 Uiso calc R 1 . .
C C23 0.59019(17) 0.8921(3) 0.4987(2) 0.0579(11) Uani d . 1 . .
H H23 0.6272 0.9118 0.4962 0.069 Uiso calc R 1 . .
C C24 0.54513(16) 0.8458(3) 0.4307(2) 0.0479(10) Uani d . 1 . .
C C25 0.48185(16) 0.8339(3) 0.5027(2) 0.0389(8) Uani d . 1 . .
C C26 0.42421(16) 0.8003(3) 0.5022(2) 0.0374(8) Uani d . 1 . .
C C27 0.28159(17) 0.6985(4) 0.3492(2) 0.0632(12) Uani d . 1 . .
H H27A 0.2888 0.7348 0.3061 0.095 Uiso calc R 1 . .
H H27B 0.2419 0.7169 0.3473 0.095 Uiso calc R 1 . .
H H27C 0.2843 0.6210 0.3435 0.095 Uiso calc R 1 . .
C C28 0.55725(18) 0.8220(4) 0.3559(2) 0.0657(12) Uani d . 1 . .
H H28A 0.5362 0.7567 0.3311 0.099 Uiso calc R 1 . .
H H28B 0.6000 0.8122 0.3698 0.099 Uiso calc R 1 . .
H H28C 0.5433 0.8819 0.3190 0.099 Uiso calc R 1 . .
C C29 0.83703(17) 0.5201(3) 0.0916(2) 0.0480(10) Uani d . 1 . .
C C30 0.8550(2) 0.6281(4) 0.0941(2) 0.0621(12) Uani d . 1 . .
C C31 0.8204(3) 0.7101(4) 0.1074(3) 0.0879(18) Uani d . 1 . .
H H31 0.8314 0.7825 0.1055 0.105 Uiso calc R 1 . .
C C32 0.7707(3) 0.6867(5) 0.1229(3) 0.097(2) Uani d . 1 . .
H H32 0.7484 0.7430 0.1330 0.117 Uiso calc R 1 . .
C C33 0.7525(2) 0.5796(5) 0.1242(3) 0.0843(16) Uani d . 1 . .
H H33 0.7186 0.5639 0.1364 0.101 Uiso calc R 1 . .
C C34 0.78519(19) 0.4953(4) 0.1070(2) 0.0644(12) Uani d . 1 . .
H H34 0.7725 0.4233 0.1057 0.077 Uiso calc R 1 . .
C C35 0.87370(19) 0.4315(3) 0.0756(2) 0.0495(10) Uani d . 1 . .
C C36 0.87985(16) 0.0701(3) 0.2347(2) 0.0441(9) Uani d . 1 . .
C C37 0.83292(18) -0.0038(3) 0.2274(3) 0.0509(10) Uani d . 1 . .
C C38 0.8293(2) -0.0506(4) 0.2951(3) 0.0703(13) Uani d . 1 . .
H H38 0.7979 -0.0984 0.2906 0.084 Uiso calc R 1 . .
C C39 0.8722(2) -0.0267(4) 0.3695(3) 0.0769(14) Uani d . 1 . .
H H39 0.8692 -0.0588 0.4150 0.092 Uiso calc R 1 . .
C C40 0.9200(2) 0.0443(4) 0.3788(3) 0.0710(13) Uani d . 1 . .
H H40 0.9492 0.0587 0.4294 0.085 Uiso calc R 1 . .
C C41 0.92263(18) 0.0929(3) 0.3104(2) 0.0570(11) Uani d . 1 . .
H H41 0.9537 0.1417 0.3153 0.068 Uiso calc R 1 . .
C C42 0.88268(18) 0.1215(3) 0.1610(2) 0.0460(9) Uani d . 1 . .
C C43 0.84987(19) 0.1941(3) -0.1155(2) 0.0556(11) Uani d . 1 . .
C C44 0.8485(2) 0.1465(4) -0.1871(3) 0.0698(13) Uani d . 1 . .
H H44 0.8120 0.1430 -0.2311 0.084 Uiso calc R 1 . .
C C45 0.8992(2) 0.1054(4) -0.1936(3) 0.0722(13) Uani d . 1 . .
H H45 0.8973 0.0744 -0.2419 0.087 Uiso calc R 1 . .
C C46 0.9546(2) 0.1095(3) -0.1280(2) 0.0569(11) Uani d . 1 . .
C C47 1.0111(3) 0.0680(3) -0.1272(3) 0.0724(14) Uani d . 1 . .
H H47 1.0125 0.0359 -0.1735 0.087 Uiso calc R 1 . .
C C48 1.0621(2) 0.0744(3) -0.0611(3) 0.0724(14) Uani d . 1 . .
H H48 1.0980 0.0468 -0.0627 0.087 Uiso calc R 1 . .
C C49 1.0621(2) 0.1227(3) 0.0115(3) 0.0582(11) Uani d . 1 . .
C C50 1.1135(2) 0.1331(3) 0.0828(3) 0.0708(13) Uani d . 1 . .
H H50 1.1506 0.1060 0.0852 0.085 Uiso calc R 1 . .
C C51 1.1092(2) 0.1825(4) 0.1482(3) 0.0721(13) Uani d . 1 . .
H H51 1.1435 0.1902 0.1950 0.087 Uiso calc R 1 . .
C C52 1.05307(18) 0.2222(3) 0.1457(3) 0.0544(11) Uani d . 1 . .
C C53 1.00751(17) 0.1630(3) 0.0127(2) 0.0458(9) Uani d . 1 . .
C C54 0.95339(18) 0.1572(3) -0.0572(2) 0.0472(10) Uani d . 1 . .
C C55 0.7945(2) 0.2406(4) -0.1093(3) 0.0784(14) Uani d . 1 . .
H H55A 0.7885 0.2097 -0.0636 0.118 Uiso calc R 1 . .
H H55B 0.7602 0.2239 -0.1574 0.118 Uiso calc R 1 . .
H H55C 0.7987 0.3183 -0.1030 0.118 Uiso calc R 1 . .
C C56 1.04876(19) 0.2811(4) 0.2161(2) 0.0688(13) Uani d . 1 . .
H H56A 1.0179 0.3361 0.1976 0.103 Uiso calc R 1 . .
H H56B 1.0870 0.3148 0.2463 0.103 Uiso calc R 1 . .
H H56C 1.0386 0.2303 0.2499 0.103 Uiso calc R 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cu1 0.0443(3) 0.0543(3) 0.0349(3) -0.0088(2) 0.0174(2) -0.0012(2)
Cu2 0.0473(3) 0.0509(3) 0.0462(3) 0.0020(2) 0.0221(2) -0.0010(2)
O1 0.079(2) 0.090(2) 0.061(2) 0.0205(18) 0.0053(18) -0.0111(17)
O2 0.0684(18) 0.0526(17) 0.0416(15) -0.0112(14) 0.0223(14) -0.0057(13)
O3 0.164(4) 0.076(2) 0.073(2) 0.045(3) 0.046(2) 0.0203(19)
O4 0.0520(17) 0.0604(17) 0.0450(15) -0.0038(14) 0.0180(13) 0.0105(13)
O5 0.071(2) 0.0692(19) 0.0609(18) 0.0028(15) 0.0367(16) 0.0050(15)
O6 0.071(2) 0.067(2) 0.074(2) 0.0095(16) 0.0252(18) 0.0059(17)
O7 0.0567(19) 0.073(2) 0.085(2) -0.0001(16) 0.0352(17) -0.0041(17)
O8 0.0611(18) 0.0504(17) 0.073(2) 0.0047(14) 0.0261(15) -0.0054(15)
O9 0.119(3) 0.066(2) 0.121(3) -0.025(2) 0.048(3) -0.003(2)
O10 0.0480(16) 0.0677(18) 0.0506(17) -0.0042(14) 0.0235(13) 0.0045(14)
O11 0.0665(18) 0.0551(17) 0.0483(17) 0.0008(14) 0.0211(15) -0.0071(13)
O12 0.066(2) 0.0548(19) 0.079(2) -0.0062(15) 0.0244(18) -0.0037(16)
N1 0.0407(17) 0.0423(17) 0.0376(17) -0.0067(14) 0.0189(14) -0.0010(14)
N2 0.0404(18) 0.0444(18) 0.0396(18) -0.0016(14) 0.0184(14) 0.0023(14)
N3 0.055(2) 0.0425(18) 0.0437(19) -0.0013(15) 0.0212(17) 0.0019(14)
N4 0.0475(19) 0.0410(18) 0.050(2) -0.0027(14) 0.0208(17) 0.0015(15)
C1 0.053(2) 0.047(2) 0.055(3) -0.0010(19) 0.033(2) -0.006(2)
C2 0.091(4) 0.058(3) 0.068(3) 0.009(3) 0.049(3) 0.003(3)
C3 0.114(5) 0.047(3) 0.118(5) -0.001(3) 0.084(4) 0.001(3)
C4 0.079(4) 0.067(3) 0.108(4) -0.017(3) 0.056(3) -0.032(3)
C5 0.058(3) 0.066(3) 0.079(3) -0.005(2) 0.024(2) -0.020(3)
C6 0.058(3) 0.048(2) 0.060(3) 0.000(2) 0.026(2) -0.008(2)
C7 0.052(3) 0.068(3) 0.045(3) 0.008(2) 0.027(2) -0.004(2)
C8 0.050(2) 0.043(2) 0.037(2) -0.0044(18) 0.0135(19) -0.0027(17)
C9 0.070(3) 0.046(2) 0.049(3) -0.001(2) 0.021(2) -0.007(2)
C10 0.082(3) 0.072(3) 0.047(3) 0.014(3) 0.009(3) 0.006(2)
C11 0.121(5) 0.082(4) 0.048(3) 0.018(3) 0.032(3) 0.024(3)
C12 0.100(4) 0.087(4) 0.067(3) 0.004(3) 0.046(3) 0.017(3)
C13 0.069(3) 0.063(3) 0.051(3) 0.000(2) 0.024(2) 0.011(2)
C14 0.056(3) 0.043(2) 0.041(2) -0.012(2) 0.016(2) -0.0079(18)
C15 0.044(2) 0.045(2) 0.048(2) -0.0004(18) 0.0222(19) 0.0019(18)
C16 0.048(2) 0.060(3) 0.063(3) -0.003(2) 0.033(2) 0.003(2)
C17 0.067(3) 0.057(3) 0.056(3) 0.005(2) 0.042(2) 0.010(2)
C18 0.056(3) 0.044(2) 0.043(2) -0.0002(18) 0.026(2) -0.0003(18)
C19 0.073(3) 0.063(3) 0.039(2) -0.002(2) 0.026(2) -0.001(2)
C20 0.068(3) 0.069(3) 0.040(2) -0.012(2) 0.015(2) -0.007(2)
C21 0.044(2) 0.052(2) 0.039(2) -0.0060(18) 0.0098(18) 0.0031(18)
C22 0.047(3) 0.068(3) 0.049(3) -0.010(2) 0.005(2) -0.001(2)
C23 0.035(2) 0.079(3) 0.057(3) -0.009(2) 0.014(2) 0.011(2)
C24 0.041(2) 0.058(3) 0.048(2) 0.0000(19) 0.020(2) 0.0086(19)
C25 0.043(2) 0.040(2) 0.035(2) -0.0033(16) 0.0169(18) 0.0015(16)
C26 0.044(2) 0.0333(19) 0.037(2) 0.0037(16) 0.0184(18) 0.0030(16)
C27 0.042(2) 0.085(3) 0.062(3) -0.013(2) 0.020(2) -0.006(2)
C28 0.050(3) 0.097(3) 0.060(3) -0.005(2) 0.032(2) 0.004(2)
C29 0.052(3) 0.044(2) 0.038(2) 0.0078(19) 0.0053(19) -0.0018(18)
C30 0.070(3) 0.054(3) 0.051(3) 0.003(2) 0.010(2) -0.004(2)
C31 0.105(4) 0.053(3) 0.076(4) 0.026(3) 0.000(3) -0.013(3)
C32 0.092(4) 0.092(5) 0.082(4) 0.051(4) 0.003(3) -0.019(3)
C33 0.055(3) 0.117(5) 0.073(3) 0.030(3) 0.014(3) -0.005(3)
C34 0.054(3) 0.076(3) 0.060(3) 0.013(2) 0.018(2) 0.000(2)
C35 0.054(3) 0.053(3) 0.039(2) 0.006(2) 0.015(2) 0.0022(19)
C36 0.046(2) 0.043(2) 0.049(2) 0.0101(18) 0.024(2) 0.0017(18)
C37 0.055(3) 0.045(2) 0.063(3) 0.011(2) 0.034(2) 0.005(2)
C38 0.079(3) 0.061(3) 0.088(4) 0.005(2) 0.052(3) 0.010(3)
C39 0.107(4) 0.071(3) 0.078(4) 0.017(3) 0.064(3) 0.016(3)
C40 0.086(4) 0.078(3) 0.051(3) 0.016(3) 0.027(3) 0.006(2)
C41 0.064(3) 0.057(3) 0.054(3) 0.007(2) 0.027(2) 0.000(2)
C42 0.049(2) 0.039(2) 0.057(3) 0.0128(19) 0.028(2) -0.0004(19)
C43 0.063(3) 0.056(3) 0.043(2) 0.000(2) 0.015(2) 0.003(2)
C44 0.087(4) 0.070(3) 0.044(3) 0.000(3) 0.016(3) -0.005(2)
C45 0.115(4) 0.064(3) 0.042(3) 0.000(3) 0.033(3) -0.006(2)
C46 0.090(3) 0.042(2) 0.053(3) -0.001(2) 0.043(3) -0.001(2)
C47 0.109(4) 0.050(3) 0.088(4) 0.004(3) 0.071(3) -0.001(3)
C48 0.080(4) 0.051(3) 0.116(4) 0.002(2) 0.071(3) -0.002(3)
C49 0.067(3) 0.037(2) 0.087(3) 0.001(2) 0.049(3) 0.001(2)
C50 0.051(3) 0.055(3) 0.114(4) 0.005(2) 0.040(3) 0.008(3)
C51 0.053(3) 0.060(3) 0.092(4) -0.004(2) 0.014(3) 0.002(3)
C52 0.047(3) 0.051(2) 0.063(3) -0.006(2) 0.017(2) 0.004(2)
C53 0.056(3) 0.032(2) 0.060(3) -0.0012(18) 0.035(2) 0.0052(18)
C54 0.062(3) 0.039(2) 0.049(2) -0.0037(19) 0.030(2) 0.0029(18)
C55 0.056(3) 0.101(4) 0.064(3) 0.003(3) 0.006(2) -0.010(3)
C56 0.060(3) 0.080(3) 0.060(3) -0.017(2) 0.015(2) -0.011(2)
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O2 . 1.931(2) y
Cu1 O4 . 1.946(2) y
Cu1 N2 . 1.994(3) y
Cu1 N1 . 2.022(3) y
Cu2 O10 . 1.945(2) y
Cu2 O8 . 1.956(3) y
Cu2 N4 . 1.992(3) y
Cu2 N3 . 2.044(3) y
O1 C7 . 1.249(4) ?
O2 C7 . 1.267(4) ?
O3 C2 . 1.350(5) ?
O3 H3 . 0.8200 ?
O4 C14 . 1.264(4) ?
O5 C14 . 1.254(4) ?
O6 C9 . 1.355(5) ?
O6 H6 . 0.8200 ?
O7 C35 . 1.245(4) ?
O8 C35 . 1.264(4) ?
O9 C30 . 1.351(5) ?
O9 H9 . 0.8200 ?
O10 C42 . 1.275(4) ?
O11 C42 . 1.254(4) ?
O12 C37 . 1.343(4) ?
O12 H12 . 0.8200 ?
N1 C15 . 1.332(4) ?
N1 C26 . 1.360(4) ?
N2 C24 . 1.332(4) ?
N2 C25 . 1.369(4) ?
N3 C43 . 1.339(5) ?
N3 C54 . 1.367(4) ?
N4 C52 . 1.324(5) ?
N4 C53 . 1.367(4) ?
C1 C2 . 1.392(5) ?
C1 C6 . 1.394(5) ?
C1 C7 . 1.490(5) ?
C2 C3 . 1.394(6) ?
C3 C4 . 1.354(6) ?
C3 H3A . 0.9300 ?
C4 C5 . 1.375(6) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.373(5) ?
C5 H5 . 0.9300 ?
C6 H6A . 0.9300 ?
C8 C13 . 1.381(5) ?
C8 C9 . 1.399(5) ?
C8 C14 . 1.484(5) ?
C9 C10 . 1.392(6) ?
C10 C11 . 1.364(6) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.373(6) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.391(5) ?
C12 H12A . 0.9300 ?
C13 H13 . 0.9300 ?
C15 C16 . 1.396(5) ?
C15 C27 . 1.504(5) ?
C16 C17 . 1.350(5) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.408(5) ?
C17 H17 . 0.9300 ?
C18 C26 . 1.399(5) ?
C18 C19 . 1.433(5) ?
C19 C20 . 1.346(5) ?
C19 H19 . 0.9300 ?
C20 C21 . 1.436(5) ?
C20 H20 . 0.9300 ?
C21 C25 . 1.390(5) ?
C21 C22 . 1.396(5) ?
C22 C23 . 1.363(5) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.405(5) ?
C23 H23 . 0.9300 ?
C24 C28 . 1.501(5) ?
C25 C26 . 1.431(5) ?
C27 H27A . 0.9600 ?
C27 H27B . 0.9600 ?
C27 H27C . 0.9600 ?
C28 H28A . 0.9600 ?
C28 H28B . 0.9600 ?
C28 H28C . 0.9600 ?
C29 C30 . 1.387(6) ?
C29 C34 . 1.395(5) ?
C29 C35 . 1.487(5) ?
C30 C31 . 1.377(6) ?
C31 C32 . 1.344(7) ?
C31 H31 . 0.9300 ?
C32 C33 . 1.386(8) ?
C32 H32 . 0.9300 ?
C33 C34 . 1.396(6) ?
C33 H33 . 0.9300 ?
C34 H34 . 0.9300 ?
C36 C41 . 1.384(5) ?
C36 C37 . 1.407(5) ?
C36 C42 . 1.487(5) ?
C37 C38 . 1.372(5) ?
C38 C39 . 1.372(6) ?
C38 H38 . 0.9300 ?
C39 C40 . 1.393(6) ?
C39 H39 . 0.9300 ?
C40 C41 . 1.384(5) ?
C40 H40 . 0.9300 ?
C41 H41 . 0.9300 ?
C43 C44 . 1.397(5) ?
C43 C55 . 1.479(6) ?
C44 C45 . 1.355(6) ?
C44 H44 . 0.9300 ?
C45 C46 . 1.400(6) ?
C45 H45 . 0.9300 ?
C46 C54 . 1.407(5) ?
C46 C47 . 1.434(6) ?
C47 C48 . 1.343(6) ?
C47 H47 . 0.9300 ?
C48 C49 . 1.429(6) ?
C48 H48 . 0.9300 ?
C49 C53 . 1.399(5) ?
C49 C50 . 1.404(6) ?
C50 C51 . 1.356(6) ?
C50 H50 . 0.9300 ?
C51 C52 . 1.407(6) ?
C51 H51 . 0.9300 ?
C52 C56 . 1.490(6) ?
C53 C54 . 1.423(5) ?
C55 H55A . 0.9600 ?
C55 H55B . 0.9600 ?
C55 H55C . 0.9600 ?
C56 H56A . 0.9600 ?
C56 H56B . 0.9600 ?
C56 H56C . 0.9600 ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 Cu1 O4 . . 91.00(11) y
O2 Cu1 N2 . . 152.67(12) y
O4 Cu1 N2 . . 97.15(11) y
O2 Cu1 N1 . . 104.90(11) y
O4 Cu1 N1 . . 144.27(11) y
N2 Cu1 N1 . . 83.30(11) y
O10 Cu2 O8 . . 90.72(11) y
O10 Cu2 N4 . . 94.59(12) y
O8 Cu2 N4 . . 155.88(12) y
O10 Cu2 N3 . . 143.61(12) y
O8 Cu2 N3 . . 106.20(12) y
N4 Cu2 N3 . . 82.98(13) y
C7 O2 Cu1 . . 110.6(2) ?
C2 O3 H3 . . 109.5 ?
C14 O4 Cu1 . . 108.9(2) ?
C9 O6 H6 . . 109.5 ?
C35 O8 Cu2 . . 104.0(3) ?
C30 O9 H9 . . 109.5 ?
C42 O10 Cu2 . . 109.0(2) ?
C37 O12 H12 . . 109.5 ?
C15 N1 C26 . . 118.7(3) ?
C15 N1 Cu1 . . 130.4(2) ?
C26 N1 Cu1 . . 110.8(2) ?
C24 N2 C25 . . 118.9(3) ?
C24 N2 Cu1 . . 129.3(3) ?
C25 N2 Cu1 . . 111.8(2) ?
C43 N3 C54 . . 119.1(3) ?
C43 N3 Cu2 . . 130.4(3) ?
C54 N3 Cu2 . . 110.1(2) ?
C52 N4 C53 . . 120.1(3) ?
C52 N4 Cu2 . . 128.1(3) ?
C53 N4 Cu2 . . 111.7(2) ?
C2 C1 C6 . . 118.3(4) ?
C2 C1 C7 . . 121.2(4) ?
C6 C1 C7 . . 120.5(4) ?
O3 C2 C1 . . 121.0(4) ?
O3 C2 C3 . . 119.5(5) ?
C1 C2 C3 . . 119.5(5) ?
C4 C3 C2 . . 120.5(5) ?
C4 C3 H3A . . 119.8 ?
C2 C3 H3A . . 119.8 ?
C3 C4 C5 . . 121.1(5) ?
C3 C4 H4 . . 119.5 ?
C5 C4 H4 . . 119.5 ?
C6 C5 C4 . . 119.1(5) ?
C6 C5 H5 . . 120.5 ?
C4 C5 H5 . . 120.5 ?
C5 C6 C1 . . 121.5(4) ?
C5 C6 H6A . . 119.3 ?
C1 C6 H6A . . 119.3 ?
O1 C7 O2 . . 122.3(4) ?
O1 C7 C1 . . 119.5(4) ?
O2 C7 C1 . . 118.2(4) ?
C13 C8 C9 . . 118.6(4) ?
C13 C8 C14 . . 120.9(4) ?
C9 C8 C14 . . 120.4(4) ?
O6 C9 C10 . . 118.0(4) ?
O6 C9 C8 . . 122.2(4) ?
C10 C9 C8 . . 119.8(4) ?
C11 C10 C9 . . 120.5(4) ?
C11 C10 H10 . . 119.7 ?
C9 C10 H10 . . 119.7 ?
C10 C11 C12 . . 120.5(4) ?
C10 C11 H11 . . 119.7 ?
C12 C11 H11 . . 119.7 ?
C11 C12 C13 . . 119.6(5) ?
C11 C12 H12A . . 120.2 ?
C13 C12 H12A . . 120.2 ?
C8 C13 C12 . . 121.0(4) ?
C8 C13 H13 . . 119.5 ?
C12 C13 H13 . . 119.5 ?
O5 C14 O4 . . 122.8(4) ?
O5 C14 C8 . . 119.8(4) ?
O4 C14 C8 . . 117.4(4) ?
N1 C15 C16 . . 121.0(3) ?
N1 C15 C27 . . 118.5(3) ?
C16 C15 C27 . . 120.4(3) ?
C17 C16 C15 . . 121.0(4) ?
C17 C16 H16 . . 119.5 ?
C15 C16 H16 . . 119.5 ?
C16 C17 C18 . . 119.5(4) ?
C16 C17 H17 . . 120.3 ?
C18 C17 H17 . . 120.3 ?
C26 C18 C17 . . 116.9(3) ?
C26 C18 C19 . . 118.7(4) ?
C17 C18 C19 . . 124.5(4) ?
C20 C19 C18 . . 121.7(4) ?
C20 C19 H19 . . 119.2 ?
C18 C19 H19 . . 119.2 ?
C19 C20 C21 . . 120.5(4) ?
C19 C20 H20 . . 119.8 ?
C21 C20 H20 . . 119.8 ?
C25 C21 C22 . . 117.4(4) ?
C25 C21 C20 . . 119.0(3) ?
C22 C21 C20 . . 123.6(4) ?
C23 C22 C21 . . 119.3(4) ?
C23 C22 H22 . . 120.3 ?
C21 C22 H22 . . 120.3 ?
C22 C23 C24 . . 121.0(4) ?
C22 C23 H23 . . 119.5 ?
C24 C23 H23 . . 119.5 ?
N2 C24 C23 . . 120.2(4) ?
N2 C24 C28 . . 119.0(3) ?
C23 C24 C28 . . 120.7(3) ?
N2 C25 C21 . . 123.0(3) ?
N2 C25 C26 . . 116.6(3) ?
C21 C25 C26 . . 120.5(3) ?
N1 C26 C18 . . 123.0(3) ?
N1 C26 C25 . . 117.4(3) ?
C18 C26 C25 . . 119.6(3) ?
C15 C27 H27A . . 109.5 ?
C15 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C15 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C24 C28 H28A . . 109.5 ?
C24 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C24 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C30 C29 C34 . . 119.2(4) ?
C30 C29 C35 . . 120.4(4) ?
C34 C29 C35 . . 120.4(4) ?
O9 C30 C31 . . 118.9(5) ?
O9 C30 C29 . . 120.9(4) ?
C31 C30 C29 . . 120.3(5) ?
C32 C31 C30 . . 120.8(5) ?
C32 C31 H31 . . 119.6 ?
C30 C31 H31 . . 119.6 ?
C31 C32 C33 . . 120.7(5) ?
C31 C32 H32 . . 119.6 ?
C33 C32 H32 . . 119.6 ?
C32 C33 C34 . . 119.5(5) ?
C32 C33 H33 . . 120.2 ?
C34 C33 H33 . . 120.2 ?
C29 C34 C33 . . 119.4(5) ?
C29 C34 H34 . . 120.3 ?
C33 C34 H34 . . 120.3 ?
O7 C35 O8 . . 121.5(4) ?
O7 C35 C29 . . 120.5(4) ?
O8 C35 C29 . . 118.0(4) ?
C41 C36 C37 . . 119.2(4) ?
C41 C36 C42 . . 121.5(4) ?
C37 C36 C42 . . 119.3(4) ?
O12 C37 C38 . . 117.3(4) ?
O12 C37 C36 . . 122.8(4) ?
C38 C37 C36 . . 119.9(4) ?
C39 C38 C37 . . 119.9(5) ?
C39 C38 H38 . . 120.1 ?
C37 C38 H38 . . 120.1 ?
C38 C39 C40 . . 121.7(4) ?
C38 C39 H39 . . 119.1 ?
C40 C39 H39 . . 119.1 ?
C41 C40 C39 . . 118.0(4) ?
C41 C40 H40 . . 121.0 ?
C39 C40 H40 . . 121.0 ?
C40 C41 C36 . . 121.2(4) ?
C40 C41 H41 . . 119.4 ?
C36 C41 H41 . . 119.4 ?
O11 C42 O10 . . 122.4(4) ?
O11 C42 C36 . . 120.1(4) ?
O10 C42 C36 . . 117.6(4) ?
N3 C43 C44 . . 120.1(4) ?
N3 C43 C55 . . 119.0(4) ?
C44 C43 C55 . . 120.9(4) ?
C45 C44 C43 . . 121.3(4) ?
C45 C44 H44 . . 119.3 ?
C43 C44 H44 . . 119.3 ?
C44 C45 C46 . . 120.3(4) ?
C44 C45 H45 . . 119.9 ?
C46 C45 H45 . . 119.9 ?
C45 C46 C54 . . 116.2(4) ?
C45 C46 C47 . . 125.5(4) ?
C54 C46 C47 . . 118.3(4) ?
C48 C47 C46 . . 121.6(4) ?
C48 C47 H47 . . 119.2 ?
C46 C47 H47 . . 119.2 ?
C47 C48 C49 . . 121.2(4) ?
C47 C48 H48 . . 119.4 ?
C49 C48 H48 . . 119.4 ?
C53 C49 C50 . . 116.9(4) ?
C53 C49 C48 . . 118.4(4) ?
C50 C49 C48 . . 124.7(4) ?
C51 C50 C49 . . 120.2(4) ?
C51 C50 H50 . . 119.9 ?
C49 C50 H50 . . 119.9 ?
C50 C51 C52 . . 120.3(4) ?
C50 C51 H51 . . 119.8 ?
C52 C51 H51 . . 119.8 ?
N4 C52 C51 . . 120.3(4) ?
N4 C52 C56 . . 119.3(4) ?
C51 C52 C56 . . 120.4(4) ?
N4 C53 C49 . . 122.0(4) ?
N4 C53 C54 . . 117.3(3) ?
C49 C53 C54 . . 120.7(4) ?
N3 C54 C46 . . 123.1(4) ?
N3 C54 C53 . . 117.2(3) ?
C46 C54 C53 . . 119.7(4) ?
C43 C55 H55A . . 109.5 ?
C43 C55 H55B . . 109.5 ?
H55A C55 H55B . . 109.5 ?
C43 C55 H55C . . 109.5 ?
H55A C55 H55C . . 109.5 ?
H55B C55 H55C . . 109.5 ?
C52 C56 H56A . . 109.5 ?
C52 C56 H56B . . 109.5 ?
H56A C56 H56B . . 109.5 ?
C52 C56 H56C . . 109.5 ?
H56A C56 H56C . . 109.5 ?
H56B C56 H56C . . 109.5 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O4 Cu1 O2 C7 . . . . 141.8(3) ?
N2 Cu1 O2 C7 . . . . 34.1(4) ?
N1 Cu1 O2 C7 . . . . -70.5(3) ?
O2 Cu1 O4 C14 . . . . 83.0(2) ?
N2 Cu1 O4 C14 . . . . -123.1(2) ?
N1 Cu1 O4 C14 . . . . -34.7(3) ?
O10 Cu2 O8 C35 . . . . 104.0(2) ?
N4 Cu2 O8 C35 . . . . 1.0(4) ?
N3 Cu2 O8 C35 . . . . -108.7(2) ?
O8 Cu2 O10 C42 . . . . 75.4(2) ?
N4 Cu2 O10 C42 . . . . -128.2(2) ?
N3 Cu2 O10 C42 . . . . -43.8(3) ?
O2 Cu1 N1 C15 . . . . -27.3(3) ?
O4 Cu1 N1 C15 . . . . 86.4(3) ?
N2 Cu1 N1 C15 . . . . 179.3(3) ?
O2 Cu1 N1 C26 . . . . 155.9(2) ?
O4 Cu1 N1 C26 . . . . -90.4(3) ?
N2 Cu1 N1 C26 . . . . 2.5(2) ?
O2 Cu1 N2 C24 . . . . 67.7(4) ?
O4 Cu1 N2 C24 . . . . -38.6(3) ?
N1 Cu1 N2 C24 . . . . 177.4(3) ?
O2 Cu1 N2 C25 . . . . -113.6(3) ?
O4 Cu1 N2 C25 . . . . 140.1(2) ?
N1 Cu1 N2 C25 . . . . -3.9(2) ?
O10 Cu2 N3 C43 . . . . 91.7(4) ?
O8 Cu2 N3 C43 . . . . -22.9(4) ?
N4 Cu2 N3 C43 . . . . 179.9(3) ?
O10 Cu2 N3 C54 . . . . -81.1(3) ?
O8 Cu2 N3 C54 . . . . 164.3(2) ?
N4 Cu2 N3 C54 . . . . 7.1(2) ?
O10 Cu2 N4 C52 . . . . -40.7(3) ?
O8 Cu2 N4 C52 . . . . 61.4(5) ?
N3 Cu2 N4 C52 . . . . 175.8(3) ?
O10 Cu2 N4 C53 . . . . 136.2(2) ?
O8 Cu2 N4 C53 . . . . -121.6(3) ?
N3 Cu2 N4 C53 . . . . -7.3(2) ?
C6 C1 C2 O3 . . . . 177.9(4) ?
C7 C1 C2 O3 . . . . -0.8(6) ?
C6 C1 C2 C3 . . . . -2.7(6) ?
C7 C1 C2 C3 . . . . 178.7(4) ?
O3 C2 C3 C4 . . . . -177.4(5) ?
C1 C2 C3 C4 . . . . 3.2(7) ?
C2 C3 C4 C5 . . . . -1.7(7) ?
C3 C4 C5 C6 . . . . -0.3(7) ?
C4 C5 C6 C1 . . . . 0.7(6) ?
C2 C1 C6 C5 . . . . 0.7(6) ?
C7 C1 C6 C5 . . . . 179.4(4) ?
Cu1 O2 C7 O1 . . . . -3.1(5) ?
Cu1 O2 C7 C1 . . . . 175.1(3) ?
C2 C1 C7 O1 . . . . 5.6(6) ?
C6 C1 C7 O1 . . . . -173.1(4) ?
C2 C1 C7 O2 . . . . -172.7(4) ?
C6 C1 C7 O2 . . . . 8.7(5) ?
C13 C8 C9 O6 . . . . -178.6(4) ?
C14 C8 C9 O6 . . . . 4.4(5) ?
C13 C8 C9 C10 . . . . 1.6(6) ?
C14 C8 C9 C10 . . . . -175.5(3) ?
O6 C9 C10 C11 . . . . 179.4(4) ?
C8 C9 C10 C11 . . . . -0.8(6) ?
C9 C10 C11 C12 . . . . -0.7(8) ?
C10 C11 C12 C13 . . . . 1.4(8) ?
C9 C8 C13 C12 . . . . -1.0(6) ?
C14 C8 C13 C12 . . . . 176.1(4) ?
C11 C12 C13 C8 . . . . -0.5(7) ?
Cu1 O4 C14 O5 . . . . 9.1(4) ?
Cu1 O4 C14 C8 . . . . -170.0(2) ?
C13 C8 C14 O5 . . . . 173.0(4) ?
C9 C8 C14 O5 . . . . -9.9(5) ?
C13 C8 C14 O4 . . . . -7.8(5) ?
C9 C8 C14 O4 . . . . 169.2(3) ?
C26 N1 C15 C16 . . . . -1.6(5) ?
Cu1 N1 C15 C16 . . . . -178.2(3) ?
C26 N1 C15 C27 . . . . 176.9(3) ?
Cu1 N1 C15 C27 . . . . 0.3(5) ?
N1 C15 C16 C17 . . . . 0.7(6) ?
C27 C15 C16 C17 . . . . -177.7(4) ?
C15 C16 C17 C18 . . . . 1.3(6) ?
C16 C17 C18 C26 . . . . -2.3(5) ?
C16 C17 C18 C19 . . . . 178.1(4) ?
C26 C18 C19 C20 . . . . 2.0(6) ?
C17 C18 C19 C20 . . . . -178.4(4) ?
C18 C19 C20 C21 . . . . -1.7(6) ?
C19 C20 C21 C25 . . . . 0.0(6) ?
C19 C20 C21 C22 . . . . -178.7(4) ?
C25 C21 C22 C23 . . . . -2.4(6) ?
C20 C21 C22 C23 . . . . 176.3(4) ?
C21 C22 C23 C24 . . . . 1.1(6) ?
C25 N2 C24 C23 . . . . -4.8(5) ?
Cu1 N2 C24 C23 . . . . 173.8(3) ?
C25 N2 C24 C28 . . . . 174.4(3) ?
Cu1 N2 C24 C28 . . . . -7.0(5) ?
C22 C23 C24 N2 . . . . 2.6(6) ?
C22 C23 C24 C28 . . . . -176.5(4) ?
C24 N2 C25 C21 . . . . 3.4(5) ?
Cu1 N2 C25 C21 . . . . -175.4(3) ?
C24 N2 C25 C26 . . . . -176.5(3) ?
Cu1 N2 C25 C26 . . . . 4.6(4) ?
C22 C21 C25 N2 . . . . 0.2(5) ?
C20 C21 C25 N2 . . . . -178.6(3) ?
C22 C21 C25 C26 . . . . -179.8(3) ?
C20 C21 C25 C26 . . . . 1.4(5) ?
C15 N1 C26 C18 . . . . 0.5(5) ?
Cu1 N1 C26 C18 . . . . 177.7(3) ?
C15 N1 C26 C25 . . . . -177.9(3) ?
Cu1 N1 C26 C25 . . . . -0.7(4) ?
C17 C18 C26 N1 . . . . 1.5(5) ?
C19 C18 C26 N1 . . . . -178.9(3) ?
C17 C18 C26 C25 . . . . 179.8(3) ?
C19 C18 C26 C25 . . . . -0.6(5) ?
N2 C25 C26 N1 . . . . -2.7(5) ?
C21 C25 C26 N1 . . . . 177.4(3) ?
N2 C25 C26 C18 . . . . 178.9(3) ?
C21 C25 C26 C18 . . . . -1.1(5) ?
C34 C29 C30 O9 . . . . 176.9(4) ?
C35 C29 C30 O9 . . . . -1.1(6) ?
C34 C29 C30 C31 . . . . -3.3(6) ?
C35 C29 C30 C31 . . . . 178.7(4) ?
O9 C30 C31 C32 . . . . -176.1(5) ?
C29 C30 C31 C32 . . . . 4.0(7) ?
C30 C31 C32 C33 . . . . -1.5(8) ?
C31 C32 C33 C34 . . . . -1.6(8) ?
C30 C29 C34 C33 . . . . 0.2(6) ?
C35 C29 C34 C33 . . . . 178.1(4) ?
C32 C33 C34 C29 . . . . 2.3(7) ?
Cu2 O8 C35 O7 . . . . 8.9(4) ?
Cu2 O8 C35 C29 . . . . -169.2(3) ?
C30 C29 C35 O7 . . . . 13.4(6) ?
C34 C29 C35 O7 . . . . -164.5(4) ?
C30 C29 C35 O8 . . . . -168.4(4) ?
C34 C29 C35 O8 . . . . 13.7(5) ?
C41 C36 C37 O12 . . . . -178.0(3) ?
C42 C36 C37 O12 . . . . 1.6(5) ?
C41 C36 C37 C38 . . . . 1.4(5) ?
C42 C36 C37 C38 . . . . -179.0(3) ?
O12 C37 C38 C39 . . . . 178.1(4) ?
C36 C37 C38 C39 . . . . -1.3(6) ?
C37 C38 C39 C40 . . . . -0.1(7) ?
C38 C39 C40 C41 . . . . 1.4(7) ?
C39 C40 C41 C36 . . . . -1.3(6) ?
C37 C36 C41 C40 . . . . -0.1(6) ?
C42 C36 C41 C40 . . . . -179.6(4) ?
Cu2 O10 C42 O11 . . . . 0.7(4) ?
Cu2 O10 C42 C36 . . . . -179.8(2) ?
C41 C36 C42 O11 . . . . 178.5(3) ?
C37 C36 C42 O11 . . . . -1.1(5) ?
C41 C36 C42 O10 . . . . -1.0(5) ?
C37 C36 C42 O10 . . . . 179.4(3) ?
C54 N3 C43 C44 . . . . 0.8(6) ?
Cu2 N3 C43 C44 . . . . -171.4(3) ?
C54 N3 C43 C55 . . . . -178.9(4) ?
Cu2 N3 C43 C55 . . . . 8.8(6) ?
N3 C43 C44 C45 . . . . -0.8(7) ?
C55 C43 C44 C45 . . . . 178.9(4) ?
C43 C44 C45 C46 . . . . 0.3(7) ?
C44 C45 C46 C54 . . . . 0.3(6) ?
C44 C45 C46 C47 . . . . 179.4(4) ?
C45 C46 C47 C48 . . . . -179.4(4) ?
C54 C46 C47 C48 . . . . -0.3(6) ?
C46 C47 C48 C49 . . . . 0.2(7) ?
C47 C48 C49 C53 . . . . 0.4(6) ?
C47 C48 C49 C50 . . . . -179.6(4) ?
C53 C49 C50 C51 . . . . -1.4(6) ?
C48 C49 C50 C51 . . . . 178.5(4) ?
C49 C50 C51 C52 . . . . 1.0(7) ?
C53 N4 C52 C51 . . . . -3.6(6) ?
Cu2 N4 C52 C51 . . . . 173.1(3) ?
C53 N4 C52 C56 . . . . 175.1(3) ?
Cu2 N4 C52 C56 . . . . -8.2(5) ?
C50 C51 C52 N4 . . . . 1.6(6) ?
C50 C51 C52 C56 . . . . -177.2(4) ?
C52 N4 C53 C49 . . . . 3.2(5) ?
Cu2 N4 C53 C49 . . . . -174.0(3) ?
C52 N4 C53 C54 . . . . -176.5(3) ?
Cu2 N4 C53 C54 . . . . 6.2(4) ?
C50 C49 C53 N4 . . . . -0.6(5) ?
C48 C49 C53 N4 . . . . 179.4(3) ?
C50 C49 C53 C54 . . . . 179.1(3) ?
C48 C49 C53 C54 . . . . -0.9(5) ?
C43 N3 C54 C46 . . . . -0.2(5) ?
Cu2 N3 C54 C46 . . . . 173.5(3) ?
C43 N3 C54 C53 . . . . -179.6(3) ?
Cu2 N3 C54 C53 . . . . -5.9(4) ?
C45 C46 C54 N3 . . . . -0.4(5) ?
C47 C46 C54 N3 . . . . -179.5(3) ?
C45 C46 C54 C53 . . . . 179.0(4) ?
C47 C46 C54 C53 . . . . -0.2(5) ?
N4 C53 C54 N3 . . . . -0.1(5) ?
C49 C53 C54 N3 . . . . -179.9(3) ?
N4 C53 C54 C46 . . . . -179.5(3) ?
C49 C53 C54 C46 . . . . 0.7(5) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O12 H12 O11 . 0.82 1.82 2.549(4) 146.8
O9 H9 O7 . 0.82 1.84 2.561(4) 146.4
O6 H6 O5 . 0.82 1.85 2.572(4) 146.0
O3 H3 O1 . 0.82 1.82 2.553(5) 147.9
data_global
_journal_date_recd_electronic 2008-10-27
_journal_date_accepted 2008-11-06
_journal_name_full 'Acta Crystallographica, Section E'
_journal_year 2008
_journal_volume 64
_journal_issue 12
_journal_page_first m1526
_journal_page_last m1527
_journal_paper_category QM
_journal_coeditor_code HG2438
_publ_contact_author_name 'Pei-zheng Zhao'
_publ_contact_author_address
;
College of Chemistry and Environmental Science, Henan Normal University,
Xinxiang 453007, People's Republic of China
;
_publ_contact_author_email 'pz_zhao@hotmail.com'
_publ_contact_author_fax '86-373-3326544'
_publ_contact_author_phone '86-373-3326544'
_publ_section_title
;\
(2,9-Dimethyl-1,10-phenanthroline-\k^2^N,N')bis(2-\
hydroxybenzoato-\kO)copper(II)
;
loop_
_publ_author_name
_publ_author_footnote
_publ_author_address
'Zhai, Cuiping' .
;
College of Chemistry and Chemical Engineering, Henan University, Kaifeng 475001,
People's Republic of China
;
'Yan, Feng-mei' .
;
Department of Chemistry and Chemical Engineering, Huanghuai University,
Zhumadian 463000, People's Republic of China
;
'Zhao, Pei-zheng' .
;
College of Chemistry and Environmental Science, Henan Normal University,
Xinxiang 453007, People's Republic of China
;