# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013


#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
# 
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material 
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data_dmd12pt1
_database_code_depnum_ccdc_archive 'CCDC 918611'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H20 N4 O8 Zn, 2(C3 H7 N O)'
_chemical_formula_sum            'C40 H34 N6 O10 Zn'
_chemical_formula_weight         824.10
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_Int_Tables_number      60
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'
_cell_length_a                   25.91510(10)
_cell_length_b                   14.17440(10)
_cell_length_c                   20.60420(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7568.56(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    78752
_cell_measurement_theta_min      3.4080
_cell_measurement_theta_max      76.3025
_exptl_crystal_description       prism
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.187
_exptl_crystal_size_mid          0.177
_exptl_crystal_size_min          0.062
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3408
_exptl_absorpt_coefficient_mu    1.478
_exptl_absorpt_correction_T_min  0.86065
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies
Version 1.171.35.21
;
_diffrn_crystal_treatment        
;
attached with Exxon Paratone N, to a short length
of fibre supported on a thin piece of copper wire
inserted in a copper mounting pin. The crystal was
quenched in a cold nitrogen gas stream from an
Oxford Cryosystems Cryostream.
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector_area_resol_mean 10.5861
_diffrn_measurement_method       \w
_diffrn_reflns_number            182364
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0070
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.41
_diffrn_reflns_theta_max         76.49
_reflns_number_total             7924
_reflns_number_gt                7358
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_structure_solution    'SIR97 (Altomare, et. al. 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
xtal 3.6 (Hall,du Boulay, D.J. & Olthof-Hazekamp, R. 1999)
ORTEPII (Johnson,C.K., 1976).
WinGX (Farrugia, 1999)
;
_computing_publication_material  ?
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1P)^2^+5.0P] 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_number_reflns         7924
_refine_ls_number_parameters     518
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0523
_refine_ls_wR_factor_ref         0.1749
_refine_ls_wR_factor_gt          0.1703
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_restrained_S_all      1.180
_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
Zn1 Zn 0.099600(11) 0.24154(2) 0.376918(14) 0.02837(13) Uani 1 1 d . . .
O1 O -0.13568(6) 0.49960(14) 0.48481(8) 0.0418(4) Uani 1 1 d . . .
O2 O -0.36654(6) 0.45302(13) 0.49236(8) 0.0410(4) Uani 1 1 d . . .
O3 O -0.37136(7) 0.45619(14) 0.27048(9) 0.0457(4) Uani 1 1 d . . .
O4 O -0.14181(7) 0.52841(15) 0.26419(9) 0.0466(4) Uani 1 1 d . . .
O5 O 0.14542(7) 0.22789(14) 0.30385(9) 0.0449(4) Uani 1 1 d . . .
O6 O 0.08019(7) 0.22015(15) 0.23403(9) 0.0481(5) Uani 1 1 d . . .
O7 O 0.41309(7) 0.23398(12) 0.01706(9) 0.0373(4) Uani 1 1 d . . .
O8 O 0.34956(6) 0.23793(12) -0.05611(9) 0.0398(4) Uani 1 1 d . . .
N1 N 0.04694(7) 0.34699(14) 0.37243(8) 0.0296(4) Uani 1 1 d . . .
N2 N -0.12543(7) 0.51816(14) 0.37408(9) 0.0330(4) Uani 1 1 d . . .
N3 N -0.38233(7) 0.45153(14) 0.38181(9) 0.0329(4) Uani 1 1 d . . .
N4 N -0.55200(7) 0.62870(13) 0.38463(8) 0.0289(4) Uani 1 1 d . . .
C1 C 0.05099(8) 0.42467(17) 0.40894(11) 0.0356(5) Uani 1 1 d . . .
H1 H 0.0812 0.4335 0.4343 0.043 Uiso 1 1 calc R . .
C2 C 0.01272(8) 0.49246(17) 0.41112(11) 0.0357(5) Uani 1 1 d . . .
H2 H 0.0169 0.5470 0.4374 0.043 Uiso 1 1 calc R . .
C3 C -0.03172(8) 0.48074(17) 0.37487(10) 0.0310(5) Uani 1 1 d . . .
C4 C -0.03587(8) 0.39954(17) 0.33727(11) 0.0360(5) Uani 1 1 d . . .
H4 H -0.0658 0.3888 0.3118 0.043 Uiso 1 1 calc R . .
C5 C 0.00374(8) 0.33485(17) 0.33727(11) 0.0342(5) Uani 1 1 d . . .
H5 H 0.0004 0.2796 0.3115 0.041 Uiso 1 1 calc R . .
C6 C -0.07289(8) 0.55567(18) 0.37452(12) 0.0373(5) Uani 1 1 d . . .
H6A H -0.0685 0.5960 0.4133 0.045 Uiso 1 1 calc R . .
H6B H -0.0681 0.5960 0.3358 0.045 Uiso 1 1 calc R . .
C7 C -0.15353(8) 0.50222(16) 0.43067(11) 0.0314(4) Uani 1 1 d . . .
C8 C -0.20828(8) 0.48986(15) 0.41001(10) 0.0286(4) Uani 1 1 d . . .
C9 C -0.25200(8) 0.47823(15) 0.44764(11) 0.0305(4) Uani 1 1 d . . .
H9 H -0.2508 0.4744 0.4936 0.037 Uiso 1 1 calc R . .
C10 C -0.29762(8) 0.47261(14) 0.41301(10) 0.0286(4) Uani 1 1 d . . .
C11 C -0.35127(8) 0.45829(15) 0.43707(11) 0.0319(4) Uani 1 1 d . . .
C12 C -0.35402(8) 0.46137(16) 0.32479(11) 0.0337(5) Uani 1 1 d . . .
C13 C -0.29925(8) 0.47649(15) 0.34516(10) 0.0295(4) Uani 1 1 d . . .
C14 C -0.25563(8) 0.48841(16) 0.30744(11) 0.0320(4) Uani 1 1 d . . .
H14 H -0.2568 0.4911 0.2614 0.038 Uiso 1 1 calc R . .
C15 C -0.21011(8) 0.49606(15) 0.34232(10) 0.0291(4) Uani 1 1 d . . .
C16 C -0.15659(8) 0.51554(16) 0.31884(11) 0.0333(5) Uani 1 1 d . . .
C17 C -0.43490(9) 0.41491(17) 0.38305(13) 0.0382(5) Uani 1 1 d . . .
H17A H -0.4391 0.3746 0.4219 0.046 Uiso 1 1 calc R . .
H17B H -0.4403 0.3747 0.3444 0.046 Uiso 1 1 calc R . .
C18 C -0.47587(8) 0.49091(16) 0.38410(10) 0.0306(4) Uani 1 1 d . . .
C19 C -0.51672(9) 0.48738(17) 0.34053(12) 0.0364(5) Uani 1 1 d . . .
H19 H -0.5192 0.4374 0.3100 0.044 Uiso 1 1 calc R . .
C20 C -0.55381(8) 0.55774(17) 0.34221(11) 0.0349(5) Uani 1 1 d . . .
H20 H -0.5815 0.5553 0.3121 0.042 Uiso 1 1 calc R . .
C21 C -0.51366(8) 0.63012(17) 0.42800(11) 0.0358(5) Uani 1 1 d . . .
H21 H -0.5130 0.6790 0.4595 0.043 Uiso 1 1 calc R . .
C22 C -0.47497(8) 0.56328(18) 0.42876(11) 0.0377(5) Uani 1 1 d . . .
H22 H -0.4479 0.5671 0.4598 0.045 Uiso 1 1 calc R . .
C23 C 0.12603(10) 0.22489(17) 0.24650(12) 0.0381(5) Uani 1 1 d . . .
C24 C 0.16498(10) 0.22686(17) 0.19198(13) 0.0385(5) Uani 1 1 d . . .
C25 C 0.21633(10) 0.23456(16) 0.20600(12) 0.0370(5) Uani 1 1 d . . .
H25 H 0.2269 0.2401 0.2500 0.044 Uiso 1 1 calc R . .
C26 C 0.25447(10) 0.23453(15) 0.15596(12) 0.0342(5) Uani 1 1 d . . .
C27 C 0.30737(9) 0.23915(16) 0.17062(13) 0.0360(5) Uani 1 1 d . . .
H27 H 0.3183 0.2432 0.2145 0.043 Uiso 1 1 calc R . .
C28 C 0.34329(11) 0.23778(16) 0.12148(12) 0.0356(5) Uani 1 1 d . . .
H28 H 0.3790 0.2401 0.1315 0.043 Uiso 1 1 calc R . .
C29 C 0.32685(9) 0.23284(15) 0.05521(13) 0.0360(5) Uani 1 1 d . . .
C30 C 0.27550(10) 0.22785(17) 0.04068(13) 0.0383(5) Uani 1 1 d . . .
H30 H 0.2649 0.2242 -0.0034 0.046 Uiso 1 1 calc R . .
C31 C 0.23736(9) 0.22802(16) 0.09104(12) 0.0353(5) Uani 1 1 d . . .
C32 C 0.18416(9) 0.22105(19) 0.07646(12) 0.0406(5) Uani 1 1 d . . .
H32 H 0.1731 0.2165 0.0326 0.049 Uiso 1 1 calc R . .
C33 C 0.14837(10) 0.2208(2) 0.12604(12) 0.0412(6) Uani 1 1 d . . .
H33 H 0.1126 0.2166 0.1163 0.049 Uiso 1 1 calc R . .
C34 C 0.36725(10) 0.23477(15) 0.00238(12) 0.0348(5) Uani 1 1 d . . .
O9 O -0.00790(13) 0.7349(2) 0.32901(18) 0.0918(9) Uani 1 1 d . . .
N5 N 0.07213(13) 0.7104(2) 0.37520(14) 0.0657(8) Uani 1 1 d . . .
C35 C 0.03772(18) 0.7061(3) 0.3262(2) 0.0802(11) Uani 1 1 d . . .
H35 H 0.0490 0.6792 0.2864 0.096 Uiso 1 1 calc R . .
C36 C 0.12287(18) 0.6668(4) 0.3697(3) 0.1020(16) Uani 1 1 d . . .
H36A H 0.1253 0.6328 0.3284 0.153 Uiso 1 1 calc R . .
H36B H 0.1279 0.6226 0.4057 0.153 Uiso 1 1 calc R . .
H36C H 0.1495 0.7158 0.3713 0.153 Uiso 1 1 calc R . .
C37 C 0.0581(3) 0.7547(4) 0.4345(2) 0.1064(18) Uani 1 1 d . . .
H37A H 0.0205 0.7536 0.4393 0.160 Uiso 1 1 calc R . .
H37B H 0.0702 0.8202 0.4343 0.160 Uiso 1 1 calc R . .
H37C H 0.0739 0.7208 0.4709 0.160 Uiso 1 1 calc R . .
O10 O -0.30644(16) 0.3557(4) 0.0986(2) 0.1364(16) Uani 1 1 d . . .
N6 N -0.26021(11) 0.4849(2) 0.12460(11) 0.0578(7) Uani 1 1 d . . .
C38 C -0.30377(17) 0.4414(5) 0.1117(2) 0.0906(14) Uani 1 1 d . . .
H38 H -0.3348 0.4770 0.1124 0.109 Uiso 1 1 calc R . .
C39 C -0.21234(14) 0.4372(3) 0.12576(16) 0.0609(8) Uani 1 1 d . . .
H39A H -0.2184 0.3690 0.1281 0.091 Uiso 1 1 calc R . .
H39B H -0.1925 0.4574 0.1638 0.091 Uiso 1 1 calc R . .
H39C H -0.1930 0.4519 0.0862 0.091 Uiso 1 1 calc R . .
C40 C -0.2590(2) 0.5869(3) 0.13126(19) 0.0952(16) Uani 1 1 d . . .
H40A H -0.2393 0.6142 0.0953 0.143 Uiso 1 1 calc R . .
H40B H -0.2426 0.6037 0.1725 0.143 Uiso 1 1 calc R . .
H40C H -0.2944 0.6115 0.1305 0.143 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
Zn1 0.01620(19) 0.0345(2) 0.0344(2) 0.00285(11) -0.00050(9) -0.00099(10)
O1 0.0317(8) 0.0513(10) 0.0423(9) -0.0029(8) -0.0100(7) -0.0023(8)
O2 0.0313(8) 0.0468(10) 0.0448(9) 0.0004(7) 0.0059(7) -0.0018(7)
O3 0.0310(8) 0.0604(11) 0.0458(9) 0.0025(8) -0.0137(7) 0.0036(8)
O4 0.0334(9) 0.0639(12) 0.0424(9) 0.0025(8) 0.0064(7) -0.0006(8)
O5 0.0268(8) 0.0601(11) 0.0477(10) 0.0027(8) 0.0106(7) 0.0027(7)
O6 0.0309(9) 0.0683(12) 0.0452(10) 0.0172(9) 0.0092(7) 0.0127(8)
O7 0.0289(8) 0.0393(9) 0.0436(9) 0.0001(7) 0.0114(7) -0.0005(6)
O8 0.0265(8) 0.0440(9) 0.0488(10) -0.0044(7) 0.0116(7) -0.0043(6)
N1 0.0201(8) 0.0359(10) 0.0329(9) 0.0020(7) -0.0031(6) 0.0009(7)
N2 0.0200(9) 0.0348(10) 0.0441(11) -0.0030(7) -0.0014(6) 0.0015(7)
N3 0.0185(8) 0.0334(10) 0.0469(11) -0.0008(8) -0.0034(7) 0.0038(7)
N4 0.0199(8) 0.0344(9) 0.0322(8) 0.0014(7) -0.0006(6) 0.0034(7)
C1 0.0256(10) 0.0366(11) 0.0447(12) -0.0014(9) -0.0108(9) -0.0019(8)
C2 0.0295(10) 0.0350(11) 0.0425(12) -0.0044(9) -0.0069(9) -0.0015(9)
C3 0.0222(10) 0.0345(11) 0.0363(11) 0.0002(8) 0.0007(7) -0.0013(9)
C4 0.0239(10) 0.0421(12) 0.0421(12) -0.0079(9) -0.0087(8) 0.0026(9)
C5 0.0256(10) 0.0411(12) 0.0359(10) -0.0074(9) -0.0064(8) 0.0032(9)
C6 0.0187(10) 0.0347(12) 0.0584(14) -0.0052(10) 0.0002(9) -0.0009(9)
C7 0.0247(10) 0.0313(10) 0.0382(11) -0.0039(8) -0.0051(8) 0.0014(8)
C8 0.0235(9) 0.0272(10) 0.0350(10) -0.0008(8) -0.0044(8) 0.0023(7)
C9 0.0269(10) 0.0323(10) 0.0323(10) -0.0009(8) -0.0027(8) 0.0011(8)
C10 0.0230(9) 0.0273(10) 0.0353(10) -0.0002(8) 0.0016(8) 0.0032(7)
C11 0.0238(9) 0.0294(10) 0.0427(12) -0.0014(9) 0.0000(8) 0.0024(8)
C12 0.0251(10) 0.0331(11) 0.0428(12) 0.0014(9) -0.0056(8) 0.0056(8)
C13 0.0242(10) 0.0278(10) 0.0364(11) -0.0008(8) -0.0056(8) 0.0038(8)
C14 0.0271(10) 0.0352(11) 0.0336(11) 0.0012(8) -0.0033(8) 0.0034(8)
C15 0.0234(9) 0.0281(10) 0.0356(11) -0.0004(8) -0.0015(8) 0.0031(8)
C16 0.0249(10) 0.0348(11) 0.0403(12) -0.0009(9) -0.0005(8) 0.0039(8)
C17 0.0206(10) 0.0339(12) 0.0602(14) -0.0003(10) -0.0038(9) 0.0018(9)
C18 0.0191(9) 0.0337(11) 0.0389(11) 0.0039(8) 0.0006(8) 0.0008(8)
C19 0.0299(10) 0.0364(11) 0.0430(12) -0.0063(9) -0.0046(9) 0.0022(9)
C20 0.0249(10) 0.0398(12) 0.0400(11) -0.0024(9) -0.0075(8) 0.0019(9)
C21 0.0297(10) 0.0440(12) 0.0338(11) -0.0051(9) -0.0064(8) 0.0068(9)
C22 0.0263(10) 0.0471(13) 0.0397(11) -0.0017(10) -0.0093(8) 0.0072(9)
C23 0.0350(12) 0.0380(12) 0.0413(12) 0.0110(10) 0.0129(10) 0.0080(9)
C24 0.0351(12) 0.0348(11) 0.0457(13) 0.0067(10) 0.0142(10) 0.0045(9)
C25 0.0362(12) 0.0349(11) 0.0400(12) 0.0048(9) 0.0029(10) 0.0025(9)
C26 0.0322(11) 0.0281(10) 0.0422(13) 0.0011(9) -0.0015(10) 0.0021(8)
C27 0.0303(12) 0.0349(11) 0.0428(13) 0.0022(9) 0.0017(10) 0.0004(8)
C28 0.0305(12) 0.0292(11) 0.0472(14) 0.0018(9) 0.0061(9) -0.0006(9)
C29 0.0325(12) 0.0263(10) 0.0492(13) -0.0003(9) 0.0142(10) -0.0006(8)
C30 0.0361(12) 0.0363(12) 0.0425(12) 0.0002(10) 0.0056(10) 0.0004(9)
C31 0.0333(12) 0.0319(11) 0.0407(12) 0.0036(9) -0.0021(9) -0.0002(9)
C32 0.0308(11) 0.0515(14) 0.0394(12) 0.0009(10) 0.0022(9) 0.0002(10)
C33 0.0275(11) 0.0494(14) 0.0469(14) 0.0037(10) 0.0035(9) 0.0019(11)
C34 0.0365(13) 0.0245(10) 0.0434(12) -0.0014(8) 0.0141(10) -0.0006(8)
O9 0.077(2) 0.085(2) 0.113(3) -0.0126(17) 0.0053(18) 0.0092(15)
N5 0.0673(19) 0.0613(17) 0.0686(18) -0.0156(13) 0.0108(13) -0.0026(15)
C35 0.087(3) 0.073(2) 0.081(3) -0.014(2) 0.012(2) -0.001(2)
C36 0.071(3) 0.097(4) 0.138(4) -0.034(3) 0.019(3) 0.003(3)
C37 0.134(5) 0.103(4) 0.082(3) -0.029(3) 0.011(3) 0.017(3)
O10 0.103(3) 0.150(4) 0.157(4) -0.001(3) 0.007(3) -0.059(3)
N6 0.0525(14) 0.0726(18) 0.0483(14) -0.0044(11) 0.0049(10) 0.0188(13)
C38 0.059(2) 0.138(5) 0.075(2) 0.008(3) 0.0065(19) -0.005(3)
C39 0.0576(19) 0.064(2) 0.0610(18) -0.0052(14) 0.0021(13) 0.0157(16)
C40 0.142(5) 0.077(3) 0.066(2) -0.0051(19) 0.005(2) 0.050(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
Zn1 O5 1.9272(17) . ?
Zn1 O8 1.9301(17) 2 ?
Zn1 N4 2.0260(18) 8 ?
Zn1 N1 2.0262(19) . ?
O1 C7 1.208(3) . ?
O2 C11 1.208(3) . ?
O3 C12 1.208(3) . ?
O4 C16 1.203(3) . ?
O5 C23 1.285(3) . ?
O6 C23 1.217(3) . ?
O7 C34 1.226(3) . ?
O8 C34 1.290(3) . ?
O8 Zn1 1.9301(17) 2_554 ?
N1 C1 1.338(3) . ?
N1 C5 1.345(3) . ?
N2 C7 1.393(3) . ?
N2 C16 1.396(3) . ?
N2 C6 1.462(3) . ?
N3 C12 1.392(3) . ?
N3 C11 1.398(3) . ?
N3 C17 1.458(3) . ?
N4 C20 1.333(3) . ?
N4 C21 1.336(3) . ?
N4 Zn1 2.0260(18) 8_565 ?
C1 C2 1.382(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.383(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.392(3) . ?
C3 C6 1.505(3) . ?
C4 C5 1.376(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.492(3) . ?
C8 C9 1.383(3) . ?
C8 C15 1.398(3) . ?
C9 C10 1.383(3) . ?
C9 H9 0.9500 . ?
C10 C13 1.400(3) . ?
C10 C11 1.490(3) . ?
C12 C13 1.496(3) . ?
C13 C14 1.382(3) . ?
C14 C15 1.386(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.495(3) . ?
C17 C18 1.513(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C22 1.378(3) . ?
C18 C19 1.389(3) . ?
C19 C20 1.385(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.380(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.510(3) . ?
C24 C25 1.366(4) . ?
C24 C33 1.428(4) . ?
C25 C26 1.428(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.405(3) . ?
C26 C31 1.412(4) . ?
C27 C28 1.375(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.432(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.366(4) . ?
C29 C34 1.510(3) . ?
C30 C31 1.433(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.415(3) . ?
C32 C33 1.380(3) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
O9 C35 1.252(5) . ?
N5 C35 1.349(5) . ?
N5 C37 1.422(5) . ?
N5 C36 1.457(5) . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
O10 C38 1.246(7) . ?
N6 C38 1.314(6) . ?
N6 C39 1.414(4) . ?
N6 C40 1.452(5) . ?
C38 H38 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
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
O5 Zn1 O8 98.80(9) . 2 ?
O5 Zn1 N4 110.93(8) . 8 ?
O8 Zn1 N4 118.59(7) 2 8 ?
O5 Zn1 N1 116.96(8) . . ?
O8 Zn1 N1 112.41(7) 2 . ?
N4 Zn1 N1 100.13(8) 8 . ?
C23 O5 Zn1 118.74(15) . . ?
C34 O8 Zn1 115.50(15) . 2_554 ?
C1 N1 C5 118.28(19) . . ?
C1 N1 Zn1 121.91(14) . . ?
C5 N1 Zn1 119.40(16) . . ?
C7 N2 C16 112.06(18) . . ?
C7 N2 C6 122.73(18) . . ?
C16 N2 C6 123.61(19) . . ?
C12 N3 C11 112.17(18) . . ?
C12 N3 C17 122.87(19) . . ?
C11 N3 C17 123.24(19) . . ?
C20 N4 C21 118.40(19) . . ?
C20 N4 Zn1 121.52(14) . 8_565 ?
C21 N4 Zn1 119.55(15) . 8_565 ?
N1 C1 C2 122.30(19) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C1 C2 C3 119.8(2) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C4 117.7(2) . . ?
C2 C3 C6 120.5(2) . . ?
C4 C3 C6 121.74(19) . . ?
C5 C4 C3 119.56(19) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
N1 C5 C4 122.4(2) . . ?
N1 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
N2 C6 C3 113.8(2) . . ?
N2 C6 H6A 108.8 . . ?
C3 C6 H6A 108.8 . . ?
N2 C6 H6B 108.8 . . ?
C3 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
O1 C7 N2 125.27(19) . . ?
O1 C7 C8 128.6(2) . . ?
N2 C7 C8 106.11(17) . . ?
C9 C8 C15 122.61(18) . . ?
C9 C8 C7 129.30(19) . . ?
C15 C8 C7 108.03(17) . . ?
C8 C9 C10 114.7(2) . . ?
C8 C9 H9 122.7 . . ?
C10 C9 H9 122.7 . . ?
C9 C10 C13 122.61(19) . . ?
C9 C10 C11 129.3(2) . . ?
C13 C10 C11 108.03(18) . . ?
O2 C11 N3 125.1(2) . . ?
O2 C11 C10 128.9(2) . . ?
N3 C11 C10 106.00(18) . . ?
O3 C12 N3 125.4(2) . . ?
O3 C12 C13 128.4(2) . . ?
N3 C12 C13 106.12(18) . . ?
C14 C13 C10 122.80(19) . . ?
C14 C13 C12 129.5(2) . . ?
C10 C13 C12 107.66(18) . . ?
C13 C14 C15 114.5(2) . . ?
C13 C14 H14 122.8 . . ?
C15 C14 H14 122.8 . . ?
C14 C15 C8 122.78(19) . . ?
C14 C15 C16 129.5(2) . . ?
C8 C15 C16 107.64(17) . . ?
O4 C16 N2 125.1(2) . . ?
O4 C16 C15 128.8(2) . . ?
N2 C16 C15 106.13(18) . . ?
N3 C17 C18 113.7(2) . . ?
N3 C17 H17A 108.8 . . ?
C18 C17 H17A 108.8 . . ?
N3 C17 H17B 108.8 . . ?
C18 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
C22 C18 C19 118.1(2) . . ?
C22 C18 C17 121.84(19) . . ?
C19 C18 C17 120.0(2) . . ?
C20 C19 C18 119.1(2) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
N4 C20 C19 122.4(2) . . ?
N4 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
N4 C21 C22 122.5(2) . . ?
N4 C21 H21 118.7 . . ?
C22 C21 H21 118.7 . . ?
C18 C22 C21 119.4(2) . . ?
C18 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
O6 C23 O5 125.3(2) . . ?
O6 C23 C24 119.8(2) . . ?
O5 C23 C24 115.0(2) . . ?
C25 C24 C33 120.0(2) . . ?
C25 C24 C23 119.7(2) . . ?
C33 C24 C23 120.3(2) . . ?
C24 C25 C26 121.4(2) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C27 C26 C31 120.9(2) . . ?
C27 C26 C25 121.3(2) . . ?
C31 C26 C25 117.8(2) . . ?
C28 C27 C26 120.1(2) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 120.1(2) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C30 C29 C28 120.1(2) . . ?
C30 C29 C34 121.2(2) . . ?
C28 C29 C34 118.7(2) . . ?
C29 C30 C31 120.9(2) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C26 C31 C32 120.8(2) . . ?
C26 C31 C30 118.0(2) . . ?
C32 C31 C30 121.2(2) . . ?
C33 C32 C31 119.9(2) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C32 C33 C24 120.1(2) . . ?
C32 C33 H33 119.9 . . ?
C24 C33 H33 119.9 . . ?
O7 C34 O8 125.1(2) . . ?
O7 C34 C29 119.6(2) . . ?
O8 C34 C29 115.3(2) . . ?
C35 N5 C37 119.6(4) . . ?
C35 N5 C36 121.3(3) . . ?
C37 N5 C36 119.0(4) . . ?
O9 C35 N5 125.1(4) . . ?
O9 C35 H35 117.5 . . ?
N5 C35 H35 117.5 . . ?
N5 C36 H36A 109.5 . . ?
N5 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N5 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N5 C37 H37A 109.5 . . ?
N5 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N5 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C38 N6 C39 122.1(4) . . ?
C38 N6 C40 120.4(4) . . ?
C39 N6 C40 117.2(4) . . ?
O10 C38 N6 123.4(5) . . ?
O10 C38 H38 118.3 . . ?
N6 C38 H38 118.3 . . ?
N6 C39 H39A 109.5 . . ?
N6 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N6 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N6 C40 H40A 109.5 . . ?
N6 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N6 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O8 Zn1 O5 C23 -171.08(19) 2 . . . ?
N4 Zn1 O5 C23 63.6(2) 8 . . . ?
N1 Zn1 O5 C23 -50.3(2) . . . . ?
O5 Zn1 N1 C1 -108.01(18) . . . . ?
O8 Zn1 N1 C1 5.3(2) 2 . . . ?
N4 Zn1 N1 C1 132.12(18) 8 . . . ?
O5 Zn1 N1 C5 79.36(18) . . . . ?
O8 Zn1 N1 C5 -167.34(16) 2 . . . ?
N4 Zn1 N1 C5 -40.50(17) 8 . . . ?
C5 N1 C1 C2 -0.6(3) . . . . ?
Zn1 N1 C1 C2 -173.30(18) . . . . ?
N1 C1 C2 C3 0.3(4) . . . . ?
C1 C2 C3 C4 0.1(3) . . . . ?
C1 C2 C3 C6 -177.5(2) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C6 C3 C4 C5 177.4(2) . . . . ?
C1 N1 C5 C4 0.5(3) . . . . ?
Zn1 N1 C5 C4 173.41(18) . . . . ?
C3 C4 C5 N1 -0.1(4) . . . . ?
C7 N2 C6 C3 92.5(3) . . . . ?
C16 N2 C6 C3 -103.0(3) . . . . ?
C2 C3 C6 N2 -141.6(2) . . . . ?
C4 C3 C6 N2 40.8(3) . . . . ?
C16 N2 C7 O1 179.0(2) . . . . ?
C6 N2 C7 O1 -14.9(4) . . . . ?
C16 N2 C7 C8 -1.1(2) . . . . ?
C6 N2 C7 C8 165.0(2) . . . . ?
O1 C7 C8 C9 4.4(4) . . . . ?
N2 C7 C8 C9 -175.5(2) . . . . ?
O1 C7 C8 C15 -178.3(2) . . . . ?
N2 C7 C8 C15 1.8(2) . . . . ?
C15 C8 C9 C10 0.4(3) . . . . ?
C7 C8 C9 C10 177.4(2) . . . . ?
C8 C9 C10 C13 1.2(3) . . . . ?
C8 C9 C10 C11 178.6(2) . . . . ?
C12 N3 C11 O2 179.3(2) . . . . ?
C17 N3 C11 O2 -15.3(4) . . . . ?
C12 N3 C11 C10 -0.8(2) . . . . ?
C17 N3 C11 C10 164.6(2) . . . . ?
C9 C10 C11 O2 3.9(4) . . . . ?
C13 C10 C11 O2 -178.4(2) . . . . ?
C9 C10 C11 N3 -176.0(2) . . . . ?
C13 C10 C11 N3 1.7(2) . . . . ?
C11 N3 C12 O3 178.2(2) . . . . ?
C17 N3 C12 O3 12.7(4) . . . . ?
C11 N3 C12 C13 -0.3(2) . . . . ?
C17 N3 C12 C13 -165.8(2) . . . . ?
C9 C10 C13 C14 -1.5(3) . . . . ?
C11 C10 C13 C14 -179.4(2) . . . . ?
C9 C10 C13 C12 176.0(2) . . . . ?
C11 C10 C13 C12 -1.9(2) . . . . ?
O3 C12 C13 C14 0.3(4) . . . . ?
N3 C12 C13 C14 178.7(2) . . . . ?
O3 C12 C13 C10 -177.1(2) . . . . ?
N3 C12 C13 C10 1.4(2) . . . . ?
C10 C13 C14 C15 0.1(3) . . . . ?
C12 C13 C14 C15 -176.8(2) . . . . ?
C13 C14 C15 C8 1.5(3) . . . . ?
C13 C14 C15 C16 -175.6(2) . . . . ?
C9 C8 C15 C14 -1.9(3) . . . . ?
C7 C8 C15 C14 -179.4(2) . . . . ?
C9 C8 C15 C16 175.8(2) . . . . ?
C7 C8 C15 C16 -1.7(2) . . . . ?
C7 N2 C16 O4 178.9(2) . . . . ?
C6 N2 C16 O4 13.0(4) . . . . ?
C7 N2 C16 C15 0.1(3) . . . . ?
C6 N2 C16 C15 -165.9(2) . . . . ?
C14 C15 C16 O4 -0.3(4) . . . . ?
C8 C15 C16 O4 -177.7(2) . . . . ?
C14 C15 C16 N2 178.5(2) . . . . ?
C8 C15 C16 N2 1.1(2) . . . . ?
C12 N3 C17 C18 -96.9(3) . . . . ?
C11 N3 C17 C18 99.3(3) . . . . ?
N3 C17 C18 C22 -51.7(3) . . . . ?
N3 C17 C18 C19 130.3(2) . . . . ?
C22 C18 C19 C20 2.0(3) . . . . ?
C17 C18 C19 C20 -179.9(2) . . . . ?
C21 N4 C20 C19 -1.8(3) . . . . ?
Zn1 N4 C20 C19 169.85(18) 8_565 . . . ?
C18 C19 C20 N4 -0.6(4) . . . . ?
C20 N4 C21 C22 2.7(3) . . . . ?
Zn1 N4 C21 C22 -169.14(19) 8_565 . . . ?
C19 C18 C22 C21 -1.2(4) . . . . ?
C17 C18 C22 C21 -179.2(2) . . . . ?
N4 C21 C22 C18 -1.2(4) . . . . ?
Zn1 O5 C23 O6 -8.1(3) . . . . ?
Zn1 O5 C23 C24 172.42(16) . . . . ?
O6 C23 C24 C25 178.4(2) . . . . ?
O5 C23 C24 C25 -2.1(3) . . . . ?
O6 C23 C24 C33 -1.6(4) . . . . ?
O5 C23 C24 C33 178.0(2) . . . . ?
C33 C24 C25 C26 -1.5(4) . . . . ?
C23 C24 C25 C26 178.6(2) . . . . ?
C24 C25 C26 C27 -177.8(2) . . . . ?
C24 C25 C26 C31 1.2(3) . . . . ?
C31 C26 C27 C28 0.3(3) . . . . ?
C25 C26 C27 C28 179.2(2) . . . . ?
C26 C27 C28 C29 0.8(3) . . . . ?
C27 C28 C29 C30 -1.1(3) . . . . ?
C27 C28 C29 C34 178.0(2) . . . . ?
C28 C29 C30 C31 0.4(3) . . . . ?
C34 C29 C30 C31 -178.7(2) . . . . ?
C27 C26 C31 C32 178.4(2) . . . . ?
C25 C26 C31 C32 -0.5(3) . . . . ?
C27 C26 C31 C30 -1.0(3) . . . . ?
C25 C26 C31 C30 -179.9(2) . . . . ?
C29 C30 C31 C26 0.7(3) . . . . ?
C29 C30 C31 C32 -178.8(2) . . . . ?
C26 C31 C32 C33 0.2(4) . . . . ?
C30 C31 C32 C33 179.6(2) . . . . ?
C31 C32 C33 C24 -0.5(4) . . . . ?
C25 C24 C33 C32 1.2(4) . . . . ?
C23 C24 C33 C32 -178.9(2) . . . . ?
Zn1 O8 C34 O7 -7.9(3) 2_554 . . . ?
Zn1 O8 C34 C29 171.55(14) 2_554 . . . ?
C30 C29 C34 O7 -176.0(2) . . . . ?
C28 C29 C34 O7 5.0(3) . . . . ?
C30 C29 C34 O8 4.5(3) . . . . ?
C28 C29 C34 O8 -174.53(19) . . . . ?
C37 N5 C35 O9 -3.4(7) . . . . ?
C36 N5 C35 O9 173.9(5) . . . . ?
C39 N6 C38 O10 -1.1(7) . . . . ?
C40 N6 C38 O10 172.1(4) . . . . ?
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        76.49
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.891
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.074