# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2007

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

_journal_coden_Cambridge         0440

_publ_contact_author_name        'Susan Jagner'
_publ_contact_author_address     
;
Department of Inorganic Chemistry
Chalmers University of Technology
Goteborg
S-412 96
SWEDEN
;

_publ_contact_author_email       SUSAN@CHEM.CHALMERS.SE

_publ_section_title              
;
Co-Crystallisation of Geometrical Isomers: cis- and
trans-Bis(benzoylacetonato-O,O')pyridinecopper(II)
;
loop_
_publ_author_name
S.Jagner
M.Hakansson
A.Lennartson

data_di(bzac)pycopper(ii)
_database_code_depnum_ccdc_archive 'CCDC 604740'

_audit_creation_date             2006-01-10T15:05:30-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
cis- and trans-bis(benzoylacetonato)pyridinecopper(II)
;

_chemical_formula_sum            'C25 H23 Cu N O4'
_chemical_formula_moiety         'C25 H23 Cu N O4'
_chemical_formula_weight         464.98
_exptl_crystal_colour            green
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c
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                   9.7867(10)
_cell_length_b                   28.1721(26)
_cell_length_c                   15.7764(16)
_cell_angle_alpha                90
_cell_angle_beta                 94.616(4)
_cell_angle_gamma                90
_cell_volume                     4335.6(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    all
_cell_measurement_theta_min      1.94
_cell_measurement_theta_max      25.1
#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1928
_exptl_special_details           
;
cis- and trans-isomer co-crystallised in same crystal'
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.039
_exptl_absorpt_correction_type   empirical

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku R-AXIS IIc image plate system'
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_number            27034
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         25.5
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.969
_reflns_number_total             7818
_reflns_number_gt                7288
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#
_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^)+(0.0349P)^2^+7.1035P] 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_number_reflns         7818
_refine_ls_number_parameters     563
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0300
_refine_ls_wR_factor_ref         0.0739
_refine_ls_wR_factor_gt          0.0720
_refine_ls_goodness_of_fit_ref   0.855
_refine_ls_restrained_S_all      0.855
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.053

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'

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
C1 C -0.27346(19) 0.46949(7) 0.80806(12) 0.0167(4) Uani 1 1 d . . .
H1 H -0.3395 0.482 0.7686 0.02 Uiso 1 1 calc R . .
C2 C -0.2650(2) 0.48545(7) 0.89163(12) 0.0207(4) Uani 1 1 d . . .
H2 H -0.3246 0.5089 0.9078 0.025 Uiso 1 1 calc R . .
C3 C -0.1674(2) 0.46643(7) 0.95123(12) 0.0201(4) Uani 1 1 d . . .
H3 H -0.1612 0.4774 1.007 0.024 Uiso 1 1 calc R . .
C4 C -0.0792(2) 0.43103(7) 0.92711(12) 0.0171(4) Uani 1 1 d . . .
H4 H -0.0152 0.4179 0.9671 0.021 Uiso 1 1 calc R . .
C5 C -0.08677(19) 0.41537(6) 0.84341(11) 0.0139(4) Uani 1 1 d . . .
H5 H -0.0272 0.3919 0.8275 0.017 Uiso 1 1 calc R . .
C6 C -0.18348(18) 0.43472(6) 0.78283(11) 0.0123(3) Uani 1 1 d . . .
C7 C -0.19109(18) 0.41943(6) 0.69165(11) 0.0112(3) Uani 1 1 d . . .
C8 C -0.07105(18) 0.40398(6) 0.65699(11) 0.0118(3) Uani 1 1 d . . .
H8 H 0.0106 0.4058 0.6914 0.014 Uiso 1 1 calc R . .
C9 C -0.06493(17) 0.38610(6) 0.57497(11) 0.0105(3) Uani 1 1 d . . .
C10 C 0.07236(18) 0.36993(6) 0.54836(11) 0.0131(3) Uani 1 1 d . . .
H10A H 0.0737 0.3359 0.5449 0.02 Uiso 1 1 calc R . .
H10B H 0.1436 0.3804 0.5895 0.02 Uiso 1 1 calc R . .
H10C H 0.0871 0.3832 0.4938 0.02 Uiso 1 1 calc R . .
C11 C -0.38569(19) 0.39421(7) 0.23476(12) 0.0168(4) Uani 1 1 d . . .
H11 H -0.3022 0.3962 0.2671 0.02 Uiso 1 1 calc R . .
C12 C -0.3882(2) 0.38580(8) 0.14780(12) 0.0214(4) Uani 1 1 d . . .
H12 H -0.3065 0.3828 0.122 0.026 Uiso 1 1 calc R . .
C13 C -0.5127(2) 0.38182(7) 0.09943(12) 0.0193(4) Uani 1 1 d . . .
H13 H -0.5142 0.3761 0.0413 0.023 Uiso 1 1 calc R . .
C14 C -0.6350(2) 0.38641(7) 0.13781(12) 0.0167(4) Uani 1 1 d . . .
H14 H -0.7183 0.3833 0.1055 0.02 Uiso 1 1 calc R . .
C15 C -0.63282(19) 0.39571(6) 0.22459(12) 0.0143(4) Uani 1 1 d . . .
H15 H -0.7148 0.3993 0.2499 0.017 Uiso 1 1 calc R . .
C16 C -0.50796(18) 0.39969(6) 0.27381(11) 0.0118(3) Uani 1 1 d . . .
C17 C -0.50187(18) 0.40995(6) 0.36751(11) 0.0116(3) Uani 1 1 d . . .
C18 C -0.60522(19) 0.43764(6) 0.39887(11) 0.0142(4) Uani 1 1 d . . .
H18 H -0.6744 0.4489 0.3602 0.017 Uiso 1 1 calc R . .
C19 C -0.61118(18) 0.44949(6) 0.48476(11) 0.0122(3) Uani 1 1 d . . .
C20 C -0.72434(19) 0.48145(7) 0.51088(12) 0.0162(4) Uani 1 1 d . . .
H20A H -0.7861 0.4634 0.5425 0.024 Uiso 1 1 calc R . .
H20B H -0.7734 0.4945 0.4611 0.024 Uiso 1 1 calc R . .
H20C H -0.6854 0.5068 0.5457 0.024 Uiso 1 1 calc R . .
C21 C -0.3374(2) 0.29399(7) 0.59998(12) 0.0171(4) Uani 1 1 d . . .
H21 H -0.2451 0.2992 0.5931 0.021 Uiso 1 1 calc R . .
C22 C -0.3758(2) 0.25044(7) 0.63163(13) 0.0242(4) Uani 1 1 d . . .
H22 H -0.3109 0.2269 0.6451 0.029 Uiso 1 1 calc R . .
C23 C -0.5134(2) 0.24277(7) 0.64270(13) 0.0247(4) Uani 1 1 d . . .
H23 H -0.5424 0.214 0.6638 0.03 Uiso 1 1 calc R . .
C24 C -0.6066(2) 0.27859(8) 0.62184(13) 0.0228(4) Uani 1 1 d . . .
H24 H -0.6992 0.2745 0.6293 0.027 Uiso 1 1 calc R . .
C25 C -0.55944(19) 0.32069(7) 0.58970(12) 0.0178(4) Uani 1 1 d . . .
H25 H -0.6228 0.3445 0.5749 0.021 Uiso 1 1 calc R . .
C26 C -0.01959(18) 0.07180(6) 0.67840(11) 0.0129(3) Uani 1 1 d . . .
H26 H -0.0064 0.0738 0.6208 0.015 Uiso 1 1 calc R . .
C27 C -0.0416(2) 0.02802(7) 0.71449(12) 0.0167(4) Uani 1 1 d . . .
H27 H -0.0441 0.0009 0.6809 0.02 Uiso 1 1 calc R . .
C28 C -0.06014(19) 0.02441(6) 0.80084(12) 0.0161(4) Uani 1 1 d . . .
H28 H -0.0754 -0.0051 0.8249 0.019 Uiso 1 1 calc R . .
C29 C -0.05575(19) 0.06504(6) 0.85073(11) 0.0148(4) Uani 1 1 d . . .
H29 H -0.0672 0.0627 0.9085 0.018 Uiso 1 1 calc R . .
C30 C -0.03429(18) 0.10922(6) 0.81473(11) 0.0121(3) Uani 1 1 d . . .
H30 H -0.0315 0.1363 0.8486 0.015 Uiso 1 1 calc R . .
C31 C -0.01691(17) 0.11317(6) 0.72762(11) 0.0099(3) Uani 1 1 d . . .
C32 C 0.00310(17) 0.15969(6) 0.68448(11) 0.0103(3) Uani 1 1 d . . .
C33 C -0.0170(2) 0.20236(6) 0.72668(11) 0.0152(4) Uani 1 1 d . . .
H33 H -0.0478 0.2007 0.7808 0.018 Uiso 1 1 calc R . .
C34 C 0.00572(18) 0.24754(6) 0.69364(11) 0.0119(3) Uani 1 1 d . . .
C35 C -0.0225(2) 0.29046(6) 0.74663(12) 0.0175(4) Uani 1 1 d . . .
H35A H 0.0438 0.3147 0.7378 0.026 Uiso 1 1 calc R . .
H35B H -0.0165 0.2818 0.8056 0.026 Uiso 1 1 calc R . .
H35C H -0.1128 0.3022 0.7302 0.026 Uiso 1 1 calc R . .
C36 C 0.28494(18) 0.07886(7) 0.40738(12) 0.0157(4) Uani 1 1 d . . .
H36 H 0.2554 0.0779 0.4619 0.019 Uiso 1 1 calc R . .
C37 C 0.3297(2) 0.03747(7) 0.37056(13) 0.0189(4) Uani 1 1 d . . .
H37 H 0.3321 0.0092 0.401 0.023 Uiso 1 1 calc R . .
C38 C 0.3709(2) 0.03819(7) 0.28827(13) 0.0209(4) Uani 1 1 d . . .
H38 H 0.3987 0.0103 0.2633 0.025 Uiso 1 1 calc R . .
C39 C 0.3706(2) 0.08043(8) 0.24361(13) 0.0228(4) Uani 1 1 d . . .
H39 H 0.399 0.081 0.1888 0.027 Uiso 1 1 calc R . .
C40 C 0.3278(2) 0.12199(7) 0.28076(12) 0.0186(4) Uani 1 1 d . . .
H40 H 0.3283 0.1503 0.2505 0.022 Uiso 1 1 calc R . .
C41 C 0.28393(17) 0.12191(7) 0.36309(11) 0.0126(3) Uani 1 1 d . . .
C42 C 0.23595(17) 0.16611(6) 0.40461(11) 0.0121(3) Uani 1 1 d . . .
C43 C 0.27731(19) 0.21052(7) 0.37690(12) 0.0161(4) Uani 1 1 d . . .
H43 H 0.3346 0.2112 0.3327 0.019 Uiso 1 1 calc R . .
C44 C 0.23903(18) 0.25428(7) 0.41070(11) 0.0143(4) Uani 1 1 d . . .
C45 C 0.2934(2) 0.29952(7) 0.37521(13) 0.0202(4) Uani 1 1 d . . .
H45A H 0.2296 0.3248 0.3821 0.03 Uiso 1 1 calc R . .
H45B H 0.3055 0.2953 0.3159 0.03 Uiso 1 1 calc R . .
H45C H 0.38 0.3072 0.4051 0.03 Uiso 1 1 calc R . .
C46 C -0.2175(2) 0.18582(7) 0.44389(13) 0.0212(4) Uani 1 1 d . . .
H46 H -0.1987 0.1551 0.4631 0.025 Uiso 1 1 calc R . .
C47 C -0.3372(2) 0.19432(10) 0.39292(16) 0.0354(5) Uani 1 1 d . . .
H47 H -0.3971 0.1696 0.3775 0.042 Uiso 1 1 calc R . .
C48 C -0.3665(2) 0.24015(10) 0.36531(16) 0.0354(6) Uani 1 1 d . . .
H48 H -0.4458 0.2465 0.3306 0.043 Uiso 1 1 calc R . .
C49 C -0.2770(2) 0.27624(8) 0.38972(14) 0.0260(5) Uani 1 1 d . . .
H49 H -0.2954 0.3074 0.3732 0.031 Uiso 1 1 calc R . .
C50 C -0.1593(2) 0.26477(7) 0.43939(12) 0.0177(4) Uani 1 1 d . . .
H50 H -0.0981 0.289 0.4552 0.021 Uiso 1 1 calc R . .
N1 N -0.42695(15) 0.32896(5) 0.57875(9) 0.0131(3) Uani 1 1 d . . .
N2 N -0.12803(16) 0.22046(6) 0.46628(10) 0.0147(3) Uani 1 1 d . . .
O1 O -0.30831(13) 0.42257(5) 0.65078(8) 0.0146(3) Uani 1 1 d . . .
O2 O -0.16700(12) 0.38130(4) 0.51952(7) 0.0123(3) Uani 1 1 d . . .
O3 O -0.39755(13) 0.39311(4) 0.41200(8) 0.0135(3) Uani 1 1 d . . .
O4 O -0.52712(13) 0.43514(5) 0.54516(8) 0.0150(3) Uani 1 1 d . . .
O5 O 0.03789(13) 0.15663(4) 0.60823(8) 0.0142(3) Uani 1 1 d . . .
O6 O 0.04847(13) 0.25607(4) 0.62094(8) 0.0144(3) Uani 1 1 d . . .
O7 O 0.15765(13) 0.15936(4) 0.46485(8) 0.0137(3) Uani 1 1 d . . .
O8 O 0.16140(13) 0.25922(4) 0.47120(8) 0.0150(3) Uani 1 1 d . . .
Cu1 Cu -0.35554(2) 0.401334(7) 0.534424(12) 0.01023(7) Uani 1 1 d . . .
Cu2 Cu 0.08209(2) 0.208300(7) 0.534776(13) 0.01069(7) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0158(9) 0.0201(9) 0.0140(9) 0.0004(7) -0.0006(7) 0.0050(7)
C2 0.0218(10) 0.0230(10) 0.0177(9) -0.0046(8) 0.0037(8) 0.0077(8)
C3 0.0231(10) 0.0269(10) 0.0103(8) -0.0048(8) 0.0015(7) 0.0011(8)
C4 0.0188(9) 0.0198(9) 0.0122(9) 0.0017(7) -0.0016(7) 0.0022(7)
C5 0.0162(9) 0.0129(8) 0.0125(8) 0.0004(7) 0.0008(7) 0.0024(7)
C6 0.0141(8) 0.0123(8) 0.0104(8) -0.0005(7) 0.0012(7) -0.0015(7)
C7 0.0155(9) 0.0077(8) 0.0102(8) 0.0013(6) -0.0005(7) -0.0003(7)
C8 0.0111(8) 0.0117(8) 0.0120(8) 0.0007(7) -0.0021(7) -0.0005(6)
C9 0.0118(8) 0.0078(8) 0.0120(8) 0.0041(6) 0.0012(7) -0.0010(6)
C10 0.0113(8) 0.0130(8) 0.0152(8) -0.0006(7) 0.0016(7) 0.0010(7)
C11 0.0121(9) 0.0231(10) 0.0145(9) -0.0023(7) -0.0029(7) 0.0004(7)
C12 0.0178(10) 0.0317(11) 0.0152(9) -0.0044(8) 0.0041(8) 0.0021(8)
C13 0.0245(10) 0.0225(10) 0.0102(8) -0.0031(7) -0.0024(7) -0.0001(8)
C14 0.0172(9) 0.0172(9) 0.0146(9) 0.0004(7) -0.0048(7) -0.0001(7)
C15 0.0137(9) 0.0155(9) 0.0136(9) 0.0030(7) 0.0001(7) -0.0007(7)
C16 0.0151(9) 0.0097(8) 0.0102(8) 0.0020(6) -0.0009(7) -0.0001(7)
C17 0.0117(8) 0.0117(8) 0.0109(8) 0.0025(7) -0.0011(7) -0.0028(7)
C18 0.0135(8) 0.0167(9) 0.0119(8) 0.0025(7) -0.0017(7) 0.0033(7)
C19 0.0105(8) 0.0119(8) 0.0143(8) 0.0020(7) 0.0015(7) -0.0016(7)
C20 0.0143(9) 0.0165(9) 0.0179(9) 0.0010(7) 0.0027(7) 0.0030(7)
C21 0.0153(9) 0.0214(10) 0.0148(9) 0.0011(7) 0.0019(7) 0.0005(7)
C22 0.0263(11) 0.0207(10) 0.0257(11) 0.0040(8) 0.0030(9) 0.0022(8)
C23 0.0335(12) 0.0184(10) 0.0230(10) -0.0019(8) 0.0083(9) -0.0097(9)
C24 0.0182(10) 0.0293(11) 0.0217(10) -0.0085(8) 0.0072(8) -0.0094(8)
C25 0.0130(9) 0.0223(10) 0.0182(9) -0.0048(8) 0.0014(7) 0.0003(7)
C26 0.0138(8) 0.0156(9) 0.0093(8) -0.0014(7) 0.0018(6) 0.0011(7)
C27 0.0222(10) 0.0118(9) 0.0162(9) -0.0038(7) 0.0020(7) 0.0010(7)
C28 0.0195(9) 0.0116(8) 0.0172(9) 0.0044(7) 0.0023(7) 0.0003(7)
C29 0.0182(9) 0.0157(9) 0.0111(8) 0.0022(7) 0.0038(7) 0.0011(7)
C30 0.0125(8) 0.0122(8) 0.0118(8) -0.0015(7) 0.0020(7) 0.0005(7)
C31 0.0069(8) 0.0125(8) 0.0104(8) 0.0014(7) 0.0008(6) 0.0006(6)
C32 0.0067(8) 0.0137(8) 0.0103(8) 0.0011(7) 0.0002(6) 0.0001(6)
C33 0.0219(10) 0.0144(9) 0.0103(8) 0.0015(7) 0.0076(7) 0.0027(7)
C34 0.0104(8) 0.0136(8) 0.0117(8) 0.0003(7) 0.0004(6) 0.0013(6)
C35 0.0257(10) 0.0133(9) 0.0141(9) 0.0000(7) 0.0050(8) 0.0024(7)
C36 0.0140(9) 0.0203(9) 0.0132(8) -0.0012(7) 0.0041(7) -0.0021(7)
C37 0.0174(9) 0.0162(9) 0.0237(10) -0.0005(8) 0.0054(8) -0.0005(7)
C38 0.0172(9) 0.0210(10) 0.0255(10) -0.0093(8) 0.0071(8) -0.0004(8)
C39 0.0233(10) 0.0290(11) 0.0175(9) -0.0061(8) 0.0108(8) -0.0018(8)
C40 0.0205(10) 0.0215(10) 0.0144(9) 0.0004(8) 0.0058(7) -0.0005(8)
C41 0.0081(8) 0.0190(9) 0.0108(8) -0.0033(7) 0.0009(6) -0.0011(7)
C42 0.0094(8) 0.0177(9) 0.0092(8) -0.0001(7) 0.0000(6) -0.0010(7)
C43 0.0162(9) 0.0194(9) 0.0141(9) 0.0008(7) 0.0092(7) -0.0023(7)
C44 0.0123(8) 0.0186(9) 0.0121(8) 0.0013(7) 0.0023(7) -0.0015(7)
C45 0.0234(10) 0.0178(9) 0.0207(10) 0.0016(8) 0.0107(8) -0.0028(8)
C46 0.0195(10) 0.0201(10) 0.0244(10) -0.0012(8) 0.0052(8) -0.0027(8)
C47 0.0227(11) 0.0441(14) 0.0389(13) -0.0018(11) -0.0010(10) -0.0153(10)
C48 0.0192(11) 0.0533(15) 0.0331(12) 0.0124(11) -0.0024(9) 0.0004(10)
C49 0.0203(10) 0.0328(12) 0.0258(11) 0.0116(9) 0.0074(8) 0.0083(9)
C50 0.0187(9) 0.0181(9) 0.0174(9) 0.0008(7) 0.0072(7) 0.0017(7)
N1 0.0121(7) 0.0175(8) 0.0098(7) -0.0014(6) 0.0017(6) 0.0002(6)
N2 0.0152(8) 0.0162(7) 0.0132(7) -0.0002(6) 0.0047(6) 0.0015(6)
O1 0.0129(6) 0.0201(7) 0.0106(6) -0.0019(5) -0.0005(5) 0.0022(5)
O2 0.0113(6) 0.0164(6) 0.0092(6) -0.0001(5) 0.0011(5) 0.0001(5)
O3 0.0123(6) 0.0185(6) 0.0096(6) 0.0005(5) -0.0007(5) 0.0041(5)
O4 0.0141(6) 0.0214(7) 0.0096(6) 0.0008(5) 0.0018(5) 0.0038(5)
O5 0.0210(7) 0.0128(6) 0.0098(6) -0.0002(5) 0.0067(5) -0.0009(5)
O6 0.0193(6) 0.0125(6) 0.0121(6) 0.0004(5) 0.0058(5) -0.0016(5)
O7 0.0167(6) 0.0149(6) 0.0106(6) 0.0001(5) 0.0068(5) -0.0009(5)
O8 0.0165(6) 0.0146(6) 0.0148(6) 0.0012(5) 0.0075(5) -0.0003(5)
Cu1 0.00912(11) 0.01487(12) 0.00667(11) 0.00031(8) 0.00042(8) 0.00190(8)
Cu2 0.01369(12) 0.01045(11) 0.00867(11) 0.00074(8) 0.00552(8) -0.00055(8)

#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_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
C1 C2 1.389(3) . ?
C1 C6 1.396(3) . ?
C1 H1 0.93 . ?
C2 C3 1.392(3) . ?
C2 H2 0.93 . ?
C3 C4 1.392(3) . ?
C3 H3 0.93 . ?
C4 C5 1.389(3) . ?
C4 H4 0.93 . ?
C5 C6 1.400(3) . ?
C5 H5 0.93 . ?
C6 C7 1.498(2) . ?
C7 O1 1.273(2) . ?
C7 C8 1.404(3) . ?
C8 C9 1.394(2) . ?
C8 H8 0.93 . ?
C9 O2 1.281(2) . ?
C9 C10 1.510(2) . ?
C10 H10A 0.96 . ?
C10 H10B 0.96 . ?
C10 H10C 0.96 . ?
C11 C12 1.391(3) . ?
C11 C16 1.398(3) . ?
C11 H11 0.93 . ?
C12 C13 1.389(3) . ?
C12 H12 0.93 . ?
C13 C14 1.391(3) . ?
C13 H13 0.93 . ?
C14 C15 1.392(3) . ?
C14 H14 0.93 . ?
C15 C16 1.399(3) . ?
C15 H15 0.93 . ?
C16 C17 1.503(2) . ?
C17 O3 1.282(2) . ?
C17 C18 1.399(3) . ?
C18 C19 1.401(3) . ?
C18 H18 0.93 . ?
C19 O4 1.274(2) . ?
C19 C20 1.510(2) . ?
C20 H20A 0.96 . ?
C20 H20B 0.96 . ?
C20 H20C 0.96 . ?
C21 N1 1.343(2) . ?
C21 C22 1.388(3) . ?
C21 H21 0.93 . ?
C22 C23 1.389(3) . ?
C22 H22 0.93 . ?
C23 C24 1.382(3) . ?
C23 H23 0.93 . ?
C24 C25 1.384(3) . ?
C24 H24 0.93 . ?
C25 N1 1.342(2) . ?
C25 H25 0.93 . ?
C26 C27 1.383(3) . ?
C26 C31 1.400(2) . ?
C26 H26 0.93 . ?
C27 C28 1.392(3) . ?
C27 H27 0.93 . ?
C28 C29 1.388(3) . ?
C28 H28 0.93 . ?
C29 C30 1.391(3) . ?
C29 H29 0.93 . ?
C30 C31 1.403(2) . ?
C30 H30 0.93 . ?
C31 C32 1.497(2) . ?
C32 O5 1.279(2) . ?
C32 C33 1.396(2) . ?
C33 C34 1.400(3) . ?
C33 H33 0.93 . ?
C34 O6 1.275(2) . ?
C34 C35 1.508(2) . ?
C35 H35A 0.96 . ?
C35 H35B 0.96 . ?
C35 H35C 0.96 . ?
C36 C37 1.389(3) . ?
C36 C41 1.399(3) . ?
C36 H36 0.93 . ?
C37 C38 1.390(3) . ?
C37 H37 0.93 . ?
C38 C39 1.383(3) . ?
C38 H38 0.93 . ?
C39 C40 1.389(3) . ?
C39 H39 0.93 . ?
C40 C41 1.400(3) . ?
C40 H40 0.93 . ?
C41 C42 1.500(2) . ?
C42 O7 1.282(2) . ?
C42 C43 1.396(3) . ?
C43 C44 1.406(3) . ?
C43 H43 0.93 . ?
C44 O8 1.274(2) . ?
C44 C45 1.506(3) . ?
C45 H45A 0.96 . ?
C45 H45B 0.96 . ?
C45 H45C 0.96 . ?
C46 N2 1.339(3) . ?
C46 C47 1.388(3) . ?
C46 H46 0.93 . ?
C47 C48 1.385(4) . ?
C47 H47 0.93 . ?
C48 C49 1.377(4) . ?
C48 H48 0.93 . ?
C49 C50 1.378(3) . ?
C49 H49 0.93 . ?
C50 N2 1.346(3) . ?
C50 H50 0.93 . ?
N1 Cu1 2.2832(16) . ?
N2 Cu2 2.2707(16) . ?
O1 Cu1 1.9505(12) . ?
O2 Cu1 1.9618(12) . ?
O3 Cu1 1.9558(12) . ?
O4 Cu1 1.9497(13) . ?
O5 Cu2 1.9313(12) . ?
O6 Cu2 1.9595(13) . ?
O7 Cu2 1.9484(12) . ?
O8 Cu2 1.9472(13) . ?

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 C1 C6 120.46(17) . . ?
C2 C1 H1 119.8 . . ?
C6 C1 H1 119.8 . . ?
C1 C2 C3 120.10(18) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 119.86(17) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 120.05(17) . . ?
C3 C4 H4 120 . . ?
C5 C4 H4 120 . . ?
C4 C5 C6 120.45(17) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 119.05(16) . . ?
C1 C6 C7 119.46(16) . . ?
C5 C6 C7 121.48(16) . . ?
O1 C7 C8 124.91(16) . . ?
O1 C7 C6 116.08(15) . . ?
C8 C7 C6 118.99(16) . . ?
C9 C8 C7 124.97(16) . . ?
C9 C8 H8 117.5 . . ?
C7 C8 H8 117.5 . . ?
O2 C9 C8 125.64(16) . . ?
O2 C9 C10 116.15(15) . . ?
C8 C9 C10 118.20(15) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 120.38(17) . . ?
C12 C11 H11 119.8 . . ?
C16 C11 H11 119.8 . . ?
C13 C12 C11 120.06(18) . . ?
C13 C12 H12 120 . . ?
C11 C12 H12 120 . . ?
C14 C13 C12 120.08(17) . . ?
C14 C13 H13 120 . . ?
C12 C13 H13 120 . . ?
C13 C14 C15 119.99(17) . . ?
C13 C14 H14 120 . . ?
C15 C14 H14 120 . . ?
C14 C15 C16 120.32(17) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 119.15(16) . . ?
C15 C16 C17 121.69(16) . . ?
C11 C16 C17 119.16(16) . . ?
O3 C17 C18 125.39(16) . . ?
O3 C17 C16 115.73(15) . . ?
C18 C17 C16 118.85(15) . . ?
C19 C18 C17 124.22(16) . . ?
C19 C18 H18 117.9 . . ?
C17 C18 H18 117.9 . . ?
O4 C19 C18 124.97(16) . . ?
O4 C19 C20 115.39(16) . . ?
C18 C19 C20 119.64(16) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 C21 C22 123.24(18) . . ?
N1 C21 H21 118.4 . . ?
C22 C21 H21 118.4 . . ?
C21 C22 C23 118.43(19) . . ?
C21 C22 H22 120.8 . . ?
C23 C22 H22 120.8 . . ?
C24 C23 C22 119.01(19) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C23 C24 C25 118.64(18) . . ?
C23 C24 H24 120.7 . . ?
C25 C24 H24 120.7 . . ?
N1 C25 C24 123.40(18) . . ?
N1 C25 H25 118.3 . . ?
C24 C25 H25 118.3 . . ?
C27 C26 C31 120.72(16) . . ?
C27 C26 H26 119.6 . . ?
C31 C26 H26 119.6 . . ?
C26 C27 C28 120.33(17) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C29 C28 C27 119.61(17) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C28 C29 C30 120.34(16) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C29 C30 C31 120.35(16) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C26 C31 C30 118.63(16) . . ?
C26 C31 C32 118.30(15) . . ?
C30 C31 C32 123.07(16) . . ?
O5 C32 C33 124.40(16) . . ?
O5 C32 C31 115.03(15) . . ?
C33 C32 C31 120.57(15) . . ?
C32 C33 C34 124.94(16) . . ?
C32 C33 H33 117.5 . . ?
C34 C33 H33 117.5 . . ?
O6 C34 C33 125.44(16) . . ?
O6 C34 C35 115.83(16) . . ?
C33 C34 C35 118.73(16) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C41 120.56(17) . . ?
C37 C36 H36 119.7 . . ?
C41 C36 H36 119.7 . . ?
C36 C37 C38 120.22(18) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C39 C38 C37 119.97(18) . . ?
C39 C38 H38 120 . . ?
C37 C38 H38 120 . . ?
C38 C39 C40 119.92(18) . . ?
C38 C39 H39 120 . . ?
C40 C39 H39 120 . . ?
C39 C40 C41 121.02(18) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 H40 119.5 . . ?
C40 C41 C36 118.30(17) . . ?
C40 C41 C42 122.27(17) . . ?
C36 C41 C42 119.43(16) . . ?
O7 C42 C43 124.79(16) . . ?
O7 C42 C41 115.31(15) . . ?
C43 C42 C41 119.90(16) . . ?
C42 C43 C44 125.05(17) . . ?
C42 C43 H43 117.5 . . ?
C44 C43 H43 117.5 . . ?
O8 C44 C43 124.94(16) . . ?
O8 C44 C45 115.85(16) . . ?
C43 C44 C45 119.20(16) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N2 C46 C47 122.1(2) . . ?
N2 C46 H46 119 . . ?
C47 C46 H46 119 . . ?
C46 C47 C48 119.1(2) . . ?
C46 C47 H47 120.4 . . ?
C48 C47 H47 120.4 . . ?
C49 C48 C47 119.3(2) . . ?
C49 C48 H48 120.3 . . ?
C47 C48 H48 120.3 . . ?
C48 C49 C50 118.0(2) . . ?
C48 C49 H49 121 . . ?
C50 C49 H49 121 . . ?
N2 C50 C49 123.73(19) . . ?
N2 C50 H50 118.1 . . ?
C49 C50 H50 118.1 . . ?
C21 N1 C25 117.27(17) . . ?
C21 N1 Cu1 121.45(12) . . ?
C25 N1 Cu1 121.14(13) . . ?
C46 N2 C50 117.75(17) . . ?
C46 N2 Cu2 124.28(13) . . ?
C50 N2 Cu2 117.66(13) . . ?
C7 O1 Cu1 126.23(11) . . ?
C9 O2 Cu1 125.25(11) . . ?
C17 O3 Cu1 126.27(11) . . ?
C19 O4 Cu1 126.80(12) . . ?
C32 O5 Cu2 127.08(11) . . ?
C34 O6 Cu2 125.47(11) . . ?
C42 O7 Cu2 126.26(12) . . ?
C44 O8 Cu2 126.29(12) . . ?
O4 Cu1 O1 84.78(5) . . ?
O4 Cu1 O3 91.69(5) . . ?
O1 Cu1 O3 168.74(5) . . ?
O4 Cu1 O2 167.41(5) . . ?
O1 Cu1 O2 92.70(5) . . ?
O3 Cu1 O2 88.43(5) . . ?
O4 Cu1 N1 97.05(5) . . ?
O1 Cu1 N1 92.34(5) . . ?
O3 Cu1 N1 98.72(5) . . ?
O2 Cu1 N1 95.38(5) . . ?
O5 Cu2 O7 85.40(5) . . ?
O5 Cu2 O8 169.17(6) . . ?
O7 Cu2 O8 92.55(5) . . ?
O5 Cu2 O6 92.48(5) . . ?
O7 Cu2 O6 166.27(6) . . ?
O8 Cu2 O6 86.99(5) . . ?
O5 Cu2 N2 99.28(6) . . ?
O7 Cu2 N2 101.99(5) . . ?
O8 Cu2 N2 91.55(6) . . ?
O6 Cu2 N2 91.74(6) . . ?

_chemical_name_common            
'cis- and trans-bis(benzoylacetonato)pyridinecopper(ii)'