# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Daniela Pucci'
_publ_contact_author_email       D.PUCCI@UNICAL.IT

_publ_section_title              
;
Non classical anticancer agents: synthesis and biological
evaluation of zinc(II) heteroleptic complexes
;
loop_
_publ_author_name
'Daniela Pucci'
'Anna Bellusci'
'Sergio Bernardini'
'Alessandra Crispini'
'Mauro Ghedini'
;
P.Liguori
;
'Fabio Marchetti'
'Mariagrazia Palma'
'Maria Luisa Panno'
'Claudio Pettinari'
'Alessandra Valentini'

# Attachment 'acrispinirevised220210.CIF'

data_(5)
_database_code_depnum_ccdc_archive 'CCDC 752117'
#TrackingRef 'acrispinirevised220210.CIF'

_audit_creation_method           SHELXL-97
_chemical_formula_moiety         'C42 H54 N2 O4 Zn'
_chemical_formula_sum            'C42 H54 N2 O4 Zn'
_chemical_formula_weight         716.24

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   ' P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8621(16)
_cell_length_b                   13.4763(18)
_cell_length_c                   14.342(2)
_cell_angle_alpha                77.235(5)
_cell_angle_beta                 86.019(6)
_cell_angle_gamma                75.809(5)
_cell_volume                     1984.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    8497
_cell_measurement_theta_min      1.92
_cell_measurement_theta_max      24.71

_exptl_crystal_description       plate
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             764
_exptl_absorpt_coefficient_mu    0.660
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_correction_T_min  0.677
_exptl_absorpt_correction_T_max  0.701
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34037
_diffrn_reflns_av_R_equivalents  0.0753
_diffrn_reflns_av_sigmaI/netI    0.0734
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         24.71
_reflns_number_total             6749
_reflns_number_gt                3967
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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.
SIMU restrain has been applied on the displacement parameters of C(13)/C18)
carbon atoms.
C(23)/C(28) carbon atoms are found disordered in two positions.
SIMU restrain has been applied on the displacement parameters of C(22)/C28)
and C(23a)/C(28a)carbon atoms.
Moreover, DFIX geometrical restrains have been applied in order
to model the disorder of the C(22)/C(28) (as well as C(23a)/C(28a) carbon
chain).
;

_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^)+(0.0891P)^2^+0.0497P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     patterson
_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_number_reflns         6749
_refine_ls_number_parameters     496
_refine_ls_number_restraints     124
_refine_ls_R_factor_all          0.1110
_refine_ls_R_factor_gt           0.0573
_refine_ls_wR_factor_ref         0.1738
_refine_ls_wR_factor_gt          0.1482
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001

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
Zn1 Zn 0.68551(4) 0.63980(4) 0.61581(3) 0.0625(2) Uani 1 1 d . . .
O1 O 0.6368(3) 0.7166(2) 0.7290(2) 0.0789(9) Uani 1 1 d . . .
O2 O 0.8389(3) 0.5747(2) 0.7080(2) 0.0711(8) Uani 1 1 d . . .
O3 O 0.5417(3) 0.7428(2) 0.5275(2) 0.0661(8) Uani 1 1 d . . .
O4 O 0.7796(3) 0.7440(2) 0.5322(2) 0.0737(8) Uani 1 1 d . . .
N1 N 0.5671(3) 0.5317(3) 0.6661(2) 0.0602(9) Uani 1 1 d . . .
N2 N 0.7447(3) 0.5220(3) 0.5337(2) 0.0574(8) Uani 1 1 d . . .
C1 C 0.4807(4) 0.5388(4) 0.7365(3) 0.0724(12) Uani 1 1 d . . .
H1A H 0.4718 0.5929 0.7688 0.087 Uiso 1 1 calc R . .
C2 C 0.4032(5) 0.4688(4) 0.7637(3) 0.0792(14) Uani 1 1 d . . .
H2A H 0.3458 0.4753 0.8145 0.095 Uiso 1 1 calc R . .
C3 C 0.4118(4) 0.3900(4) 0.7154(3) 0.0654(11) Uani 1 1 d . . .
C4 C 0.5019(4) 0.3834(3) 0.6425(3) 0.0602(11) Uani 1 1 d . . .
H4A H 0.5110 0.3308 0.6083 0.072 Uiso 1 1 calc R . .
C5 C 0.5780(4) 0.4530(3) 0.6200(3) 0.0553(10) Uani 1 1 d . . .
C6 C 0.6773(4) 0.4491(3) 0.5435(3) 0.0542(10) Uani 1 1 d . . .
C7 C 0.7026(4) 0.3752(3) 0.4865(3) 0.0625(11) Uani 1 1 d . . .
H7A H 0.6537 0.3261 0.4942 0.075 Uiso 1 1 calc R . .
C8 C 0.7999(4) 0.3737(4) 0.4184(3) 0.0682(12) Uani 1 1 d . . .
C9 C 0.8710(4) 0.4467(4) 0.4126(3) 0.0706(12) Uani 1 1 d . . .
H9A H 0.9396 0.4469 0.3700 0.085 Uiso 1 1 calc R . .
C10 C 0.8411(4) 0.5186(3) 0.4693(3) 0.0660(12) Uani 1 1 d . . .
H10A H 0.8898 0.5678 0.4631 0.079 Uiso 1 1 calc R . .
C11 C 0.3292(4) 0.3135(4) 0.7410(3) 0.0757(13) Uani 1 1 d . . .
H11A H 0.3050 0.2983 0.6828 0.091 Uiso 1 1 calc R . .
H11B H 0.2522 0.3455 0.7722 0.091 Uiso 1 1 calc R . .
C12 C 0.3927(5) 0.2121(4) 0.8062(3) 0.0827(14) Uani 1 1 d . . .
H12A H 0.4165 0.2269 0.8647 0.099 Uiso 1 1 calc R . .
H12B H 0.4697 0.1797 0.7753 0.099 Uiso 1 1 calc R . .
C13 C 0.3067(5) 0.1361(4) 0.8306(3) 0.0836(14) Uani 1 1 d U . .
H13A H 0.2311 0.1681 0.8633 0.100 Uiso 1 1 calc R . .
H13B H 0.2801 0.1242 0.7717 0.100 Uiso 1 1 calc R . .
C14 C 0.3669(5) 0.0324(4) 0.8922(4) 0.1013(17) Uani 1 1 d U . .
H14A H 0.3871 0.0438 0.9533 0.122 Uiso 1 1 calc R . .
H14B H 0.4462 0.0031 0.8621 0.122 Uiso 1 1 calc R . .
C15 C 0.2835(6) -0.0478(5) 0.9103(4) 0.119(2) Uani 1 1 d U . .
H15A H 0.2076 -0.0212 0.9455 0.143 Uiso 1 1 calc R . .
H15B H 0.2572 -0.0546 0.8492 0.143 Uiso 1 1 calc R . .
C16 C 0.3479(7) -0.1533(5) 0.9643(6) 0.151(3) Uani 1 1 d U . .
H16A H 0.4311 -0.1735 0.9353 0.181 Uiso 1 1 calc R . .
H16B H 0.3610 -0.1476 1.0289 0.181 Uiso 1 1 calc R . .
C17 C 0.2831(9) -0.2378(6) 0.9700(6) 0.179(4) Uani 1 1 d U . .
H17A H 0.2681 -0.2441 0.9060 0.214 Uiso 1 1 calc R . .
H17B H 0.2014 -0.2207 1.0020 0.214 Uiso 1 1 calc R . .
C18 C 0.3620(11) -0.3431(7) 1.0250(9) 0.218(5) Uani 1 1 d U . .
H18A H 0.4432 -0.3597 0.9923 0.261 Uiso 1 1 calc R . .
H18B H 0.3784 -0.3355 1.0883 0.261 Uiso 1 1 calc R . .
C19 C 0.3068(11) -0.4233(8) 1.0338(9) 0.227(5) Uani 1 1 d . . .
H19A H 0.3614 -0.4859 1.0686 0.341 Uiso 1 1 calc R . .
H19B H 0.2921 -0.4328 0.9715 0.341 Uiso 1 1 calc R . .
H19C H 0.2273 -0.4087 1.0678 0.341 Uiso 1 1 calc R . .
C20 C 0.8276(4) 0.2966(4) 0.3540(4) 0.0848(14) Uani 1 1 d . . .
H20A H 0.7557 0.2653 0.3565 0.102 Uiso 1 1 calc R . .
H20B H 0.8364 0.3340 0.2888 0.102 Uiso 1 1 calc R . .
C21 C 0.9442(5) 0.2115(4) 0.3787(4) 0.0928(16) Uani 1 1 d . B .
H21A H 0.9290 0.1649 0.4380 0.111 Uiso 1 1 calc R . .
H21B H 1.0129 0.2421 0.3891 0.111 Uiso 1 1 calc R . .
C22 C 0.9849(5) 0.1480(5) 0.3015(5) 0.1083(19) Uani 1 1 d DU . .
H22A H 0.9093 0.1313 0.2833 0.130 Uiso 0.60 1 calc PR A 1
H22B H 1.0113 0.1946 0.2462 0.130 Uiso 0.60 1 calc PR A 1
H22C H 1.0026 0.1930 0.2418 0.130 Uiso 0.40 1 calc PR A 2
H22D H 0.9181 0.1156 0.2909 0.130 Uiso 0.40 1 calc PR A 2
C23 C 1.078(2) 0.0563(16) 0.3157(16) 0.160(9) Uani 0.60 1 d PDU B 1
H23A H 1.0464 0.0073 0.3658 0.192 Uiso 0.60 1 calc PR B 1
H23B H 1.1496 0.0714 0.3426 0.192 Uiso 0.60 1 calc PR B 1
C24 C 1.130(2) 0.0004(12) 0.2447(18) 0.230(10) Uani 0.60 1 d PDU B 1
H24A H 1.1021 0.0417 0.1822 0.276 Uiso 0.60 1 calc PR B 1
H24B H 1.2222 -0.0146 0.2454 0.276 Uiso 0.60 1 calc PR B 1
C25 C 1.092(2) -0.0876(15) 0.2618(17) 0.245(9) Uani 0.60 1 d PDU B 1
H25A H 1.0041 -0.0651 0.2429 0.295 Uiso 0.60 1 calc PR B 1
H25B H 1.0898 -0.1070 0.3311 0.295 Uiso 0.60 1 calc PR B 1
C26 C 1.132(3) -0.1792(19) 0.236(2) 0.292(12) Uani 0.60 1 d PDU B 1
H26A H 1.2060 -0.2123 0.2753 0.351 Uiso 0.60 1 calc PR B 1
H26B H 1.1663 -0.1591 0.1720 0.351 Uiso 0.60 1 calc PR B 1
C27 C 1.085(3) -0.265(2) 0.2283(16) 0.253(11) Uani 0.60 1 d PDU B 1
H27A H 1.0236 -0.2452 0.1773 0.304 Uiso 0.60 1 calc PR B 1
H27B H 1.1531 -0.3218 0.2148 0.304 Uiso 0.60 1 calc PR B 1
C28 C 1.029(3) -0.295(2) 0.3123(14) 0.174(9) Uani 0.60 1 d PDU B 1
H28A H 0.9947 -0.3538 0.3105 0.261 Uiso 0.60 1 calc PR B 1
H28B H 0.9616 -0.2381 0.3249 0.261 Uiso 0.60 1 calc PR B 1
H28C H 1.0904 -0.3146 0.3621 0.261 Uiso 0.60 1 calc PR B 1
C23A C 1.111(4) 0.060(3) 0.338(3) 0.138(8) Uani 0.40 1 d PDU B 2
H23C H 1.1725 0.0887 0.3627 0.165 Uiso 0.40 1 calc PR B 2
H23D H 1.0916 0.0028 0.3869 0.165 Uiso 0.40 1 calc PR B 2
C24A C 1.152(4) 0.028(2) 0.255(3) 0.300(17) Uani 0.40 1 d PDU B 2
H24C H 1.0818 0.0558 0.2110 0.360 Uiso 0.40 1 calc PR B 2
H24D H 1.2180 0.0647 0.2285 0.360 Uiso 0.40 1 calc PR B 2
C25A C 1.199(2) -0.074(2) 0.249(3) 0.232(12) Uani 0.40 1 d PDU B 2
H25C H 1.2871 -0.0854 0.2652 0.278 Uiso 0.40 1 calc PR B 2
H25D H 1.1991 -0.0701 0.1811 0.278 Uiso 0.40 1 calc PR B 2
C26A C 1.172(2) -0.1749(17) 0.288(3) 0.201(12) Uani 0.40 1 d PDU B 2
H26C H 1.2375 -0.2221 0.2591 0.241 Uiso 0.40 1 calc PR B 2
H26D H 1.1963 -0.1889 0.3548 0.241 Uiso 0.40 1 calc PR B 2
C27A C 1.065(2) -0.219(2) 0.293(3) 0.276(19) Uani 0.40 1 d PDU B 2
H27C H 0.9979 -0.1590 0.2670 0.331 Uiso 0.40 1 calc PR B 2
H27D H 1.0464 -0.2348 0.3612 0.331 Uiso 0.40 1 calc PR B 2
C28A C 1.031(4) -0.314(3) 0.256(4) 0.29(3) Uani 0.40 1 d PDU B 2
H28D H 0.9449 -0.3174 0.2743 0.434 Uiso 0.40 1 calc PR B 2
H28E H 1.0876 -0.3789 0.2835 0.434 Uiso 0.40 1 calc PR B 2
H28F H 1.0390 -0.3019 0.1874 0.434 Uiso 0.40 1 calc PR B 2
C29 C 0.7232(5) 0.6983(4) 0.7897(3) 0.0732(13) Uani 1 1 d . . .
C30 C 0.8369(4) 0.6164(4) 0.7786(3) 0.0659(12) Uani 1 1 d . . .
C31 C 0.9415(5) 0.5826(5) 0.8410(4) 0.0921(16) Uani 1 1 d . . .
H31A H 1.0036 0.5265 0.8271 0.111 Uiso 1 1 calc R . .
C32 C 0.9671(7) 0.6183(6) 0.9187(5) 0.125(2) Uani 1 1 d . . .
H32A H 1.0456 0.5849 0.9462 0.150 Uiso 1 1 calc R . .
C33 C 0.8980(10) 0.6930(8) 0.9613(5) 0.154(3) Uani 1 1 d . . .
H33A H 0.9326 0.7029 1.0151 0.185 Uiso 1 1 calc R . .
C34 C 0.7824(9) 0.7561(7) 0.9342(5) 0.143(3) Uani 1 1 d . . .
H34A H 0.7499 0.8057 0.9710 0.172 Uiso 1 1 calc R . .
C35 C 0.7055(6) 0.7581(5) 0.8604(4) 0.110(2) Uani 1 1 d . . .
H35A H 0.6286 0.8077 0.8571 0.132 Uiso 1 1 calc R . .
C36 C 0.7087(4) 0.8254(3) 0.4824(3) 0.0605(11) Uani 1 1 d . . .
C37 C 0.7605(5) 0.9097(4) 0.4353(3) 0.0774(13) Uani 1 1 d . . .
H37A H 0.8475 0.8979 0.4438 0.093 Uiso 1 1 calc R . .
C38 C 0.7079(6) 1.0062(4) 0.3793(4) 0.0900(15) Uani 1 1 d . . .
H38A H 0.7651 1.0482 0.3590 0.108 Uiso 1 1 calc R . .
C39 C 0.5882(6) 1.0506(4) 0.3486(4) 0.0874(15) Uani 1 1 d . . .
H39A H 0.5723 1.1180 0.3110 0.105 Uiso 1 1 calc R . .
C40 C 0.4865(5) 1.0022(4) 0.3694(3) 0.0836(15) Uani 1 1 d . . .
H40A H 0.4101 1.0418 0.3417 0.100 Uiso 1 1 calc R . .
C41 C 0.4810(4) 0.9058(4) 0.4241(3) 0.0760(13) Uani 1 1 d . . .
H41A H 0.4016 0.8909 0.4257 0.091 Uiso 1 1 calc R . .
C42 C 0.5739(4) 0.8245(3) 0.4786(3) 0.0611(11) 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
Zn1 0.0581(3) 0.0558(4) 0.0768(4) -0.0169(3) -0.0097(2) -0.0142(2)
O1 0.0672(19) 0.078(2) 0.095(2) -0.0324(18) -0.0129(18) -0.0062(16)
O2 0.0654(19) 0.0665(19) 0.082(2) -0.0209(17) -0.0116(15) -0.0094(15)
O3 0.0583(17) 0.0601(19) 0.084(2) -0.0127(16) -0.0109(14) -0.0205(15)
O4 0.0571(18) 0.0621(19) 0.101(2) -0.0081(17) -0.0127(16) -0.0168(15)
N1 0.055(2) 0.062(2) 0.065(2) -0.0176(19) -0.0045(18) -0.0118(17)
N2 0.048(2) 0.057(2) 0.069(2) -0.0132(17) -0.0055(17) -0.0146(17)
C1 0.070(3) 0.079(3) 0.075(3) -0.029(3) -0.001(3) -0.018(3)
C2 0.074(3) 0.095(4) 0.075(3) -0.027(3) 0.013(3) -0.028(3)
C3 0.058(3) 0.070(3) 0.069(3) -0.008(2) -0.006(2) -0.020(2)
C4 0.059(3) 0.062(3) 0.063(3) -0.014(2) -0.001(2) -0.021(2)
C5 0.047(2) 0.057(3) 0.059(2) -0.009(2) -0.0087(19) -0.008(2)
C6 0.049(2) 0.055(3) 0.060(2) -0.012(2) -0.010(2) -0.011(2)
C7 0.053(3) 0.060(3) 0.080(3) -0.017(2) -0.006(2) -0.020(2)
C8 0.052(3) 0.074(3) 0.084(3) -0.027(3) -0.001(2) -0.014(2)
C9 0.056(3) 0.083(3) 0.078(3) -0.029(3) 0.006(2) -0.020(2)
C10 0.053(3) 0.068(3) 0.080(3) -0.017(3) -0.002(2) -0.019(2)
C11 0.068(3) 0.081(3) 0.079(3) -0.008(3) 0.002(2) -0.026(3)
C12 0.088(3) 0.088(4) 0.080(3) -0.014(3) 0.000(3) -0.037(3)
C13 0.094(4) 0.082(4) 0.078(3) -0.012(3) 0.002(3) -0.031(3)
C14 0.111(4) 0.095(4) 0.096(4) -0.005(3) 0.004(3) -0.036(4)
C15 0.132(5) 0.109(5) 0.109(4) 0.014(4) 0.001(4) -0.046(4)
C16 0.144(6) 0.111(5) 0.175(7) 0.032(5) -0.001(5) -0.042(5)
C17 0.226(9) 0.120(6) 0.188(8) 0.033(6) -0.032(7) -0.086(7)
C18 0.243(11) 0.108(7) 0.298(13) 0.012(8) -0.039(9) -0.071(7)
C19 0.232(11) 0.137(8) 0.321(14) -0.031(9) -0.074(10) -0.057(8)
C20 0.072(3) 0.097(4) 0.101(4) -0.049(3) 0.006(3) -0.026(3)
C21 0.075(3) 0.080(4) 0.132(5) -0.042(3) 0.004(3) -0.019(3)
C22 0.097(4) 0.095(4) 0.159(5) -0.070(4) 0.037(4) -0.044(3)
C23 0.128(14) 0.133(11) 0.221(17) -0.072(13) 0.028(13) -0.011(8)
C24 0.28(2) 0.097(9) 0.34(2) -0.163(12) 0.111(16) -0.010(12)
C25 0.230(17) 0.228(19) 0.36(2) -0.221(17) 0.111(16) -0.091(15)
C26 0.35(3) 0.31(3) 0.29(2) -0.15(2) 0.07(2) -0.15(2)
C27 0.25(2) 0.31(3) 0.23(2) -0.09(2) 0.092(17) -0.13(2)
C28 0.142(15) 0.165(19) 0.198(18) 0.023(15) -0.021(14) -0.055(13)
C23A 0.138(17) 0.121(12) 0.172(15) -0.116(11) 0.011(12) 0.008(11)
C24A 0.18(2) 0.24(3) 0.37(3) 0.03(3) 0.08(2) 0.03(2)
C25A 0.085(14) 0.22(2) 0.38(3) -0.03(3) 0.022(17) -0.048(16)
C26A 0.071(11) 0.127(16) 0.34(3) 0.075(18) -0.060(15) -0.008(12)
C27A 0.13(2) 0.18(2) 0.36(4) 0.10(3) 0.07(2) 0.08(2)
C28A 0.19(3) 0.12(3) 0.43(6) 0.14(4) 0.04(4) 0.01(2)
C29 0.079(3) 0.073(3) 0.071(3) -0.019(3) 0.000(3) -0.023(3)
C30 0.065(3) 0.064(3) 0.069(3) -0.007(2) -0.004(2) -0.021(2)
C31 0.083(4) 0.104(4) 0.086(4) -0.001(3) -0.025(3) -0.027(3)
C32 0.119(5) 0.162(7) 0.099(5) -0.019(5) -0.043(4) -0.037(5)
C33 0.186(9) 0.189(9) 0.107(6) -0.058(6) -0.043(6) -0.046(7)
C34 0.166(8) 0.175(8) 0.107(5) -0.074(5) 0.003(5) -0.038(6)
C35 0.117(5) 0.139(5) 0.093(4) -0.068(4) 0.007(4) -0.029(4)
C36 0.059(3) 0.057(3) 0.072(3) -0.022(2) 0.003(2) -0.020(2)
C37 0.068(3) 0.077(4) 0.092(3) -0.020(3) 0.007(3) -0.026(3)
C38 0.105(5) 0.064(4) 0.100(4) -0.009(3) 0.015(3) -0.031(3)
C39 0.112(5) 0.063(3) 0.084(4) -0.014(3) 0.014(3) -0.021(3)
C40 0.103(4) 0.062(3) 0.071(3) -0.010(3) -0.013(3) 0.008(3)
C41 0.072(3) 0.073(3) 0.081(3) -0.018(3) -0.013(3) -0.009(3)
C42 0.067(3) 0.055(3) 0.066(3) -0.023(2) -0.001(2) -0.014(2)

_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
Zn1 O4 2.060(3) . ?
Zn1 O1 2.083(3) . ?
Zn1 O2 2.090(3) . ?
Zn1 O3 2.099(3) . ?
Zn1 N2 2.131(3) . ?
Zn1 N1 2.150(3) . ?
O1 C29 1.267(5) . ?
O2 C30 1.260(5) . ?
O3 C42 1.281(5) . ?
O4 C36 1.274(5) . ?
N1 C1 1.332(5) . ?
N1 C5 1.348(5) . ?
N2 C6 1.341(5) . ?
N2 C10 1.346(5) . ?
C1 C2 1.390(6) . ?
C2 C3 1.373(6) . ?
C3 C4 1.384(6) . ?
C3 C11 1.497(6) . ?
C4 C5 1.370(5) . ?
C5 C6 1.485(5) . ?
C6 C7 1.388(5) . ?
C7 C8 1.389(6) . ?
C8 C9 1.377(6) . ?
C8 C20 1.502(6) . ?
C9 C10 1.366(6) . ?
C11 C12 1.510(6) . ?
C12 C13 1.520(6) . ?
C13 C14 1.498(7) . ?
C14 C15 1.544(7) . ?
C15 C16 1.487(8) . ?
C16 C17 1.464(9) . ?
C17 C18 1.540(11) . ?
C18 C19 1.337(10) . ?
C20 C21 1.488(6) . ?
C21 C22 1.523(7) . ?
C22 C23 1.380(10) . ?
C22 C23A 1.61(3) . ?
C23 C24 1.404(10) . ?
C24 C25 1.316(10) . ?
C25 C26 1.330(17) . ?
C26 C27 1.405(18) . ?
C27 C28 1.335(18) . ?
C23A C24A 1.368(10) . ?
C24A C25A 1.360(10) . ?
C25A C26A 1.45(2) . ?
C26A C27A 1.42(2) . ?
C27A C28A 1.63(5) . ?
C29 C35 1.405(7) . ?
C29 C30 1.466(6) . ?
C30 C31 1.416(6) . ?
C31 C32 1.378(8) . ?
C32 C33 1.336(10) . ?
C33 C34 1.360(10) . ?
C34 C35 1.385(8) . ?
C36 C37 1.409(6) . ?
C36 C42 1.472(6) . ?
C37 C38 1.379(7) . ?
C38 C39 1.351(7) . ?
C39 C40 1.399(7) . ?
C40 C41 1.375(7) . ?
C41 C42 1.420(6) . ?

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
O4 Zn1 O1 97.58(13) . . ?
O4 Zn1 O2 92.17(12) . . ?
O1 Zn1 O2 76.46(12) . . ?
O4 Zn1 O3 77.17(11) . . ?
O1 Zn1 O3 93.83(12) . . ?
O2 Zn1 O3 164.65(11) . . ?
O4 Zn1 N2 95.47(12) . . ?
O1 Zn1 N2 163.14(13) . . ?
O2 Zn1 N2 92.46(12) . . ?
O3 Zn1 N2 99.45(11) . . ?
O4 Zn1 N1 164.39(12) . . ?
O1 Zn1 N1 94.12(13) . . ?
O2 Zn1 N1 100.62(12) . . ?
O3 Zn1 N1 91.81(12) . . ?
N2 Zn1 N1 75.23(13) . . ?
C29 O1 Zn1 115.0(3) . . ?
C30 O2 Zn1 115.3(3) . . ?
C42 O3 Zn1 113.9(3) . . ?
C36 O4 Zn1 115.2(3) . . ?
C1 N1 C5 117.6(4) . . ?
C1 N1 Zn1 125.3(3) . . ?
C5 N1 Zn1 117.0(3) . . ?
C6 N2 C10 117.7(4) . . ?
C6 N2 Zn1 117.6(3) . . ?
C10 N2 Zn1 124.6(3) . . ?
N1 C1 C2 122.9(4) . . ?
C3 C2 C1 119.7(4) . . ?
C2 C3 C4 116.8(4) . . ?
C2 C3 C11 121.8(4) . . ?
C4 C3 C11 121.3(4) . . ?
C5 C4 C3 121.1(4) . . ?
N1 C5 C4 121.8(4) . . ?
N1 C5 C6 114.6(4) . . ?
C4 C5 C6 123.5(4) . . ?
N2 C6 C7 121.2(4) . . ?
N2 C6 C5 115.0(4) . . ?
C7 C6 C5 123.8(4) . . ?
C6 C7 C8 120.8(4) . . ?
C9 C8 C7 116.7(4) . . ?
C9 C8 C20 121.1(4) . . ?
C7 C8 C20 122.2(4) . . ?
C10 C9 C8 120.2(4) . . ?
N2 C10 C9 123.3(4) . . ?
C3 C11 C12 113.3(4) . . ?
C11 C12 C13 112.1(4) . . ?
C14 C13 C12 114.2(4) . . ?
C13 C14 C15 114.2(5) . . ?
C16 C15 C14 113.9(6) . . ?
C17 C16 C15 116.9(7) . . ?
C16 C17 C18 111.5(8) . . ?
C19 C18 C17 114.3(9) . . ?
C21 C20 C8 114.2(4) . . ?
C20 C21 C22 113.0(5) . . ?
C23 C22 C21 122.4(9) . . ?
C23 C22 C23A 18(2) . . ?
C21 C22 C23A 107.2(11) . . ?
C22 C23 C24 125.2(14) . . ?
C25 C24 C23 108.6(18) . . ?
C24 C25 C26 135(2) . . ?
C25 C26 C27 139(3) . . ?
C28 C27 C26 107(3) . . ?
C24A C23A C22 100(2) . . ?
C25A C24A C23A 123(3) . . ?
C24A C25A C26A 139(3) . . ?
C27A C26A C25A 135.7(19) . . ?
C26A C27A C28A 136(4) . . ?
O1 C29 C35 118.7(5) . . ?
O1 C29 C30 116.4(4) . . ?
C35 C29 C30 124.9(5) . . ?
O2 C30 C31 119.2(5) . . ?
O2 C30 C29 116.1(4) . . ?
C31 C30 C29 124.7(5) . . ?
C32 C31 C30 131.2(6) . . ?
C33 C32 C31 130.8(7) . . ?
C32 C33 C34 126.9(7) . . ?
C33 C34 C35 130.1(7) . . ?
C34 C35 C29 131.3(6) . . ?
O4 C36 C37 119.9(4) . . ?
O4 C36 C42 116.2(4) . . ?
C37 C36 C42 123.9(4) . . ?
C38 C37 C36 132.7(5) . . ?
C39 C38 C37 131.5(5) . . ?
C38 C39 C40 124.5(5) . . ?
C41 C40 C39 130.5(5) . . ?
C40 C41 C42 132.1(5) . . ?
O3 C42 C41 119.4(4) . . ?
O3 C42 C36 115.9(4) . . ?
C41 C42 C36 124.6(4) . . ?

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
O4 Zn1 O1 C29 -82.8(3) . . . . ?
O2 Zn1 O1 C29 7.6(3) . . . . ?
O3 Zn1 O1 C29 -160.3(3) . . . . ?
N2 Zn1 O1 C29 57.7(6) . . . . ?
N1 Zn1 O1 C29 107.6(3) . . . . ?
O4 Zn1 O2 C30 90.8(3) . . . . ?
O1 Zn1 O2 C30 -6.5(3) . . . . ?
O3 Zn1 O2 C30 45.3(6) . . . . ?
N2 Zn1 O2 C30 -173.7(3) . . . . ?
N1 Zn1 O2 C30 -98.2(3) . . . . ?
O4 Zn1 O3 C42 -10.1(3) . . . . ?
O1 Zn1 O3 C42 86.8(3) . . . . ?
O2 Zn1 O3 C42 36.8(6) . . . . ?
N2 Zn1 O3 C42 -103.6(3) . . . . ?
N1 Zn1 O3 C42 -179.0(3) . . . . ?
O1 Zn1 O4 C36 -81.3(3) . . . . ?
O2 Zn1 O4 C36 -157.9(3) . . . . ?
O3 Zn1 O4 C36 11.0(3) . . . . ?
N2 Zn1 O4 C36 109.4(3) . . . . ?
N1 Zn1 O4 C36 57.0(6) . . . . ?
O4 Zn1 N1 C1 -127.7(5) . . . . ?
O1 Zn1 N1 C1 10.8(3) . . . . ?
O2 Zn1 N1 C1 87.8(3) . . . . ?
O3 Zn1 N1 C1 -83.2(3) . . . . ?
N2 Zn1 N1 C1 177.5(4) . . . . ?
O4 Zn1 N1 C5 49.5(6) . . . . ?
O1 Zn1 N1 C5 -172.0(3) . . . . ?
O2 Zn1 N1 C5 -95.0(3) . . . . ?
O3 Zn1 N1 C5 94.0(3) . . . . ?
N2 Zn1 N1 C5 -5.3(3) . . . . ?
O4 Zn1 N2 C6 -160.6(3) . . . . ?
O1 Zn1 N2 C6 58.8(5) . . . . ?
O2 Zn1 N2 C6 107.0(3) . . . . ?
O3 Zn1 N2 C6 -82.7(3) . . . . ?
N1 Zn1 N2 C6 6.6(3) . . . . ?
O4 Zn1 N2 C10 16.0(3) . . . . ?
O1 Zn1 N2 C10 -124.6(4) . . . . ?
O2 Zn1 N2 C10 -76.4(3) . . . . ?
O3 Zn1 N2 C10 93.9(3) . . . . ?
N1 Zn1 N2 C10 -176.8(3) . . . . ?
C5 N1 C1 C2 0.3(6) . . . . ?
Zn1 N1 C1 C2 177.5(3) . . . . ?
N1 C1 C2 C3 -1.9(7) . . . . ?
C1 C2 C3 C4 1.8(7) . . . . ?
C1 C2 C3 C11 -179.1(4) . . . . ?
C2 C3 C4 C5 -0.3(6) . . . . ?
C11 C3 C4 C5 -179.4(4) . . . . ?
C1 N1 C5 C4 1.3(6) . . . . ?
Zn1 N1 C5 C4 -176.1(3) . . . . ?
C1 N1 C5 C6 -179.2(3) . . . . ?
Zn1 N1 C5 C6 3.4(4) . . . . ?
C3 C4 C5 N1 -1.3(6) . . . . ?
C3 C4 C5 C6 179.2(4) . . . . ?
C10 N2 C6 C7 -2.6(5) . . . . ?
Zn1 N2 C6 C7 174.3(3) . . . . ?
C10 N2 C6 C5 176.2(3) . . . . ?
Zn1 N2 C6 C5 -7.0(4) . . . . ?
N1 C5 C6 N2 2.3(5) . . . . ?
C4 C5 C6 N2 -178.2(3) . . . . ?
N1 C5 C6 C7 -179.0(3) . . . . ?
C4 C5 C6 C7 0.5(6) . . . . ?
N2 C6 C7 C8 0.9(6) . . . . ?
C5 C6 C7 C8 -177.7(4) . . . . ?
C6 C7 C8 C9 1.8(6) . . . . ?
C6 C7 C8 C20 -178.5(4) . . . . ?
C7 C8 C9 C10 -2.8(6) . . . . ?
C20 C8 C9 C10 177.5(4) . . . . ?
C6 N2 C10 C9 1.6(6) . . . . ?
Zn1 N2 C10 C9 -175.0(3) . . . . ?
C8 C9 C10 N2 1.2(7) . . . . ?
C2 C3 C11 C12 -96.7(5) . . . . ?
C4 C3 C11 C12 82.3(5) . . . . ?
C3 C11 C12 C13 -179.8(4) . . . . ?
C11 C12 C13 C14 177.8(4) . . . . ?
C12 C13 C14 C15 -175.3(5) . . . . ?
C13 C14 C15 C16 175.0(6) . . . . ?
C14 C15 C16 C17 -169.9(7) . . . . ?
C15 C16 C17 C18 178.1(8) . . . . ?
C16 C17 C18 C19 179.1(10) . . . . ?
C9 C8 C20 C21 73.5(6) . . . . ?
C7 C8 C20 C21 -106.3(5) . . . . ?
C8 C20 C21 C22 -168.2(4) . . . . ?
C20 C21 C22 C23 -170.0(17) . . . . ?
C20 C21 C22 C23A -180(2) . . . . ?
C21 C22 C23 C24 -172(2) . . . . ?
C23A C22 C23 C24 -140(12) . . . . ?
C22 C23 C24 C25 -110(3) . . . . ?
C23 C24 C25 C26 -160(3) . . . . ?
C24 C25 C26 C27 -159(4) . . . . ?
C25 C26 C27 C28 -51(5) . . . . ?
C23 C22 C23A C24A 43(7) . . . . ?
C21 C22 C23A C24A -166(3) . . . . ?
C22 C23A C24A C25A -138(4) . . . . ?
C23A C24A C25A C26A 41(8) . . . . ?
C24A C25A C26A C27A 55(8) . . . . ?
C25A C26A C27A C28A 119(4) . . . . ?
Zn1 O1 C29 C35 170.9(4) . . . . ?
Zn1 O1 C29 C30 -7.7(5) . . . . ?
Zn1 O2 C30 C31 -175.4(3) . . . . ?
Zn1 O2 C30 C29 4.7(5) . . . . ?
O1 C29 C30 O2 2.1(6) . . . . ?
C35 C29 C30 O2 -176.4(4) . . . . ?
O1 C29 C30 C31 -177.9(4) . . . . ?
C35 C29 C30 C31 3.6(8) . . . . ?
O2 C30 C31 C32 175.6(6) . . . . ?
C29 C30 C31 C32 -4.4(9) . . . . ?
C30 C31 C32 C33 3.4(13) . . . . ?
C31 C32 C33 C34 -2.4(16) . . . . ?
C32 C33 C34 C35 2.5(17) . . . . ?
C33 C34 C35 C29 -1.7(14) . . . . ?
O1 C29 C35 C34 -179.5(7) . . . . ?
C30 C29 C35 C34 -1.0(10) . . . . ?
Zn1 O4 C36 C37 169.3(3) . . . . ?
Zn1 O4 C36 C42 -10.2(5) . . . . ?
O4 C36 C37 C38 -178.6(5) . . . . ?
C42 C36 C37 C38 0.9(8) . . . . ?
C36 C37 C38 C39 -2.2(10) . . . . ?
C37 C38 C39 C40 -0.5(9) . . . . ?
C38 C39 C40 C41 1.8(9) . . . . ?
C39 C40 C41 C42 1.4(9) . . . . ?
Zn1 O3 C42 C41 -173.1(3) . . . . ?
Zn1 O3 C42 C36 8.1(4) . . . . ?
C40 C41 C42 O3 176.8(4) . . . . ?
C40 C41 C42 C36 -4.6(8) . . . . ?
O4 C36 C42 O3 1.3(5) . . . . ?
C37 C36 C42 O3 -178.3(4) . . . . ?
O4 C36 C42 C41 -177.4(4) . . . . ?
C37 C36 C42 C41 3.0(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        24.71
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.136
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.052