Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2002

data_global 
_database_code_CSD                  186246

_journal_coden_Cambridge      186


loop_
_publ_author_name
_publ_author_address
'Hannant, M. D.'
;
Wolfson Materials and Catalysis Centre, School of Chemical
Sciences, University of East Anglia, Norwich, UK, NR4 7TJ.
;
'Schormann, M.'
;
Wolfson Materials and Catalysis Centre, School of Chemical
Sciences, University of East Anglia, Norwich, UK, NR4 7TJ.
;
'Bochmann, M.'
;
Wolfson Materials and Catalysis Centre, School of Chemical
Sciences, University of East Anglia, Norwich, UK, NR4 7TJ.
;

_publ_contact_author_name     	'Prof Manfred Bochmann'  
_publ_contact_author_address 
;
School of Chemical Sciences
University of East Anglia
University Plain
Norwich
NR4 7TJ
UNITED KINGDOM
;

_publ_contact_author_email       'M.BOCHMANN@UEA.AC.UK'

_journal_name_full         'Dalton Transactions'



_publ_section_title
;
Synthesis and catalytic activity of three-coordinate zinc 
cations
;

_publ_section_title_footnote
; 
compound: [ZnMe(DAD)]+ [B(C6F5)4]-
;


_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      '[ZnMe(DAD)]+ [B(C6F5)4]-' 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C53 H43 B F20 N2 Zn' 
_chemical_formula_weight          1164.07 
_chemical_melting_point           ? 
_chemical_compound_source         ? 

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' 
'F'  'F'   0.0171   0.0103 
'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' 
'B'  'B'   0.0013   0.0007 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_symmetry_cell_setting            'monoclinic' 
_symmetry_space_group_name_H-M    'P2(1)/n' 
_symmetry_Int_Tables_number       14

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

_cell_length_a                    16.234(3) 
_cell_length_b                    19.980(4) 
_cell_length_c                    17.443(4) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  112.81(3) 
_cell_angle_gamma                 90.00 
_cell_volume                      5215.3(18) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     140(1) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 

_exptl_crystal_description        'block' 
_exptl_crystal_colour             'orange' 
_exptl_crystal_size_max           0.6 
_exptl_crystal_size_mid           0.3 
_exptl_crystal_size_min           0.2 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.483 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              2360 
_exptl_absorpt_coefficient_mu     0.581 
_exptl_absorpt_correction_type    'none applied' 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       140(1) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'rotating anode' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device        'Rigaku R-Axis-IIc' 
_diffrn_measurement_method        'image-plate oscillation photos' 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             15871 
_diffrn_reflns_av_R_equivalents   0.0280 
_diffrn_reflns_av_sigmaI/netI     0.0494 
_diffrn_reflns_limit_h_min        -18 
_diffrn_reflns_limit_h_max        18 
_diffrn_reflns_limit_k_min        -23 
_diffrn_reflns_limit_k_max        24 
_diffrn_reflns_limit_l_min        -20 
_diffrn_reflns_limit_l_max        20 
_diffrn_reflns_theta_min          2.04 
_diffrn_reflns_theta_max          25.39 
_reflns_number_total              8851 
_reflns_number_observed           6732 
_reflns_observed_criterion        >2sigma(I) 

_computing_data_collection        'MSC R-Axis-II control software'
_computing_cell_refinement        'DENZO (Otwinowski and Minor, 1985)'
_computing_data_reduction         
'DENZO, Scalepack (Otwinowski and Minor, 1985)' 
_computing_structure_solution     'XS (SHELXTL, v.5, 1994)' 
_computing_structure_refinement   'XL (SHELXTL, v.5, 1994)' 
_computing_molecular_graphics     'XP (SHELXTL, v.5, 1994)' 
_computing_publication_material   'XL (SHELXTL, v.5, 1994)'

_refine_special_details 
; 
Refinement on F^2^ for ALL reflections except for 0 with very 
negative F^2^ 
or flagged by the user for potential systematic errors.  Weighted R-
factors 
wR and all goodnesses 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 observed 
criterion 
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 
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 w=1/[\s^2^(Fo^2^)+(0.0558P)^2^+1.3739P] 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     'mixed' 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          8851 
_refine_ls_number_parameters      697 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0578 
_refine_ls_R_factor_obs           0.0417 
_refine_ls_wR_factor_all          0.1149 
_refine_ls_wR_factor_obs          0.1091 
_refine_ls_goodness_of_fit_all    1.051 
_refine_ls_goodness_of_fit_obs    1.158 
_refine_ls_restrained_S_all       1.051 
_refine_ls_restrained_S_obs       1.158 
_refine_ls_shift/esd_max          0.011 
_refine_ls_shift/esd_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_thermal_displace_type 
_atom_site_occupancy 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_group 
Zn1 Zn 0.93591(3) 0.24271(2) 0.69366(2) 0.05443(13) Uani 1 d . . 
N1 N 0.90523(13) 0.33912(10) 0.65576(13) 0.0339(5) Uani 1 d . . 
C11 C 0.87300(15) 0.34738(11) 0.5764(2) 0.0286(5) Uani 1 d . . 
C12 C 0.8536(2) 0.41349(13) 0.5340(2) 0.0414(6) Uani 1 d . . 
H12A H 0.7918(3) 0.4153(4) 0.4970(9) 0.062 Uiso 1 calc R . 
H12B H 0.8905(9) 0.4194(4) 0.5028(9) 0.062 Uiso 1 calc R . 
H12C H 0.8659(12) 0.44839(14) 0.5747(2) 0.062 Uiso 1 calc R . 
N2 N 0.88268(13) 0.22914(10) 0.56759(13) 0.0306(4) Uani 1 d . . 
C21 C 0.85648(15) 0.28335(12) 0.52530(15) 0.0283(5) Uani 1 d . . 
C22 C 0.8122(2) 0.28758(14) 0.4329(2) 0.0400(6) Uani 1 d . . 
H22A H 0.8481(6) 0.3142(8) 0.4119(2) 0.060 Uiso 1 calc R . 
H22B H 0.7544(5) 0.3079(8) 0.4176(2) 0.060 Uiso 1 calc R . 
H22C H 0.8055(11) 0.2434(2) 0.4096(2) 0.060 Uiso 1 calc R . 
C1 C 0.9245(2) 0.39467(13) 0.7144(2) 0.0375(6) Uani 1 d . . 
C2 C 1.0086(2) 0.4247(2) 0.7418(2) 0.0514(8) Uani 1 d . . 
C3 C 1.0269(2) 0.4737(2) 0.8039(2) 0.0696(11) Uani 1 d . . 
H3 H 1.0821(2) 0.4951(2) 0.8232(2) 0.084 Uiso 1 calc R . 
C4 C 0.9652(2) 0.4910(2) 0.8368(2) 0.0676(10) Uani 1 d . . 
H4 H 0.9796(2) 0.5225(2) 0.8792(2) 0.081 Uiso 1 calc R . 
C5 C 0.8815(2) 0.4612(2) 0.8065(2) 0.0524(8) Uani 1 d . . 
H5 H 0.8397(2) 0.4741(2) 0.8279(2) 0.063 Uiso 1 calc R . 
C6 C 0.8585(2) 0.41237(13) 0.7445(2) 0.0377(6) Uani 1 d . . 
C41 C 0.7664(2) 0.37983(14) 0.7112(2) 0.0430(7) Uani 1 d . . 
H41 H 0.7555(2) 0.36476(14) 0.6546(2) 0.052 Uiso 1 calc R . 
C42 C 0.6923(2) 0.4285(2) 0.7036(2) 0.0669(10) Uani 1 d . . 
H42A H 0.6965(2) 0.4669(2) 0.6722(2) 0.100 Uiso 1 calc R . 
H42B H 0.6978(2) 0.4424(2) 0.7581(2) 0.100 Uiso 1 calc R . 
H42C H 0.6355(2) 0.4071(2) 0.6757(2) 0.100 Uiso 1 calc R . 
C43 C 0.7642(3) 0.3186(2) 0.7596(3) 0.106(2) Uani 1 d . . 
H43A H 0.8123(3) 0.2893(2) 0.7627(3) 0.159 Uiso 1 calc R . 
H43B H 0.7082(3) 0.2959(2) 0.7324(3) 0.159 Uiso 1 calc R . 
H43C H 0.7706(3) 0.3313(2) 0.8147(3) 0.159 Uiso 1 calc R . 
C31 C 1.0785(2) 0.4081(2) 0.7066(2) 0.0684(11) Uani 1 d . . 
H31 H 1.0524(2) 0.3750(2) 0.6623(2) 0.082 Uiso 1 calc R . 
C32 C 1.1020(3) 0.4715(2) 0.6672(3) 0.112(2) Uani 1 d . . 
H32A H 1.0484(3) 0.4897(2) 0.6260(3) 0.167 Uiso 1 calc R . 
H32B H 1.1427(3) 0.4595(2) 0.6415(3) 0.167 Uiso 1 calc R . 
H32C H 1.1294(3) 0.5043(2) 0.7097(3) 0.167 Uiso 1 calc R . 
C33 C 1.1592(3) 0.3773(4) 0.7712(3) 0.157(3) Uani 1 d . . 
H33A H 1.2021(3) 0.3673(4) 0.7475(3) 0.236 Uiso 1 calc R . 
H33B H 1.1425(3) 0.3368(4) 0.7911(3) 0.236 Uiso 1 calc R . 
H33C H 1.1848(3) 0.4080(4) 0.8166(3) 0.236 Uiso 1 calc R . 
C51 C 0.8774(2) 0.16426(11) 0.5279(2) 0.0313(5) Uani 1 d . . 
C52 C 0.8136(2) 0.11849(13) 0.5297(2) 0.0396(6) Uani 1 d . . 
C53 C 0.8125(2) 0.05593(13) 0.4936(2) 0.0457(7) Uani 1 d . . 
H53 H 0.7701(2) 0.02449(13) 0.4932(2) 0.055 Uiso 1 calc R . 
C54 C 0.8725(2) 0.03982(13) 0.4588(2) 0.0454(7) Uani 1 d . . 
H54 H 0.8698(2) -0.00186(13) 0.4342(2) 0.055 Uiso 1 calc R . 
C55 C 0.9373(2) 0.08561(13) 0.4603(2) 0.0424(7) Uani 1 d . . 
H55 H 0.9785(2) 0.07380(13) 0.4376(2) 0.051 Uiso 1 calc R . 
C56 C 0.9419(2) 0.14861(12) 0.4950(2) 0.0357(6) Uani 1 d . . 
C61 C 0.7496(2) 0.1337(2) 0.5725(2) 0.0608(9) Uani 1 d . . 
H61 H 0.7548(2) 0.1815(2) 0.5865(2) 0.073 Uiso 1 calc R . 
C62 C 0.6547(3) 0.1198(2) 0.5188(4) 0.130(2) Uani 1 d . . 
H62A H 0.6175(3) 0.1302(2) 0.5487(4) 0.195 Uiso 1 calc R . 
H62B H 0.6480(3) 0.0734(2) 0.5035(4) 0.195 Uiso 1 calc R . 
H62C H 0.6372(3) 0.1469(2) 0.4696(4) 0.195 Uiso 1 calc R . 
C63 C 0.7806(4) 0.0933(2) 0.6555(3) 0.126(2) Uani 1 d . . 
H63A H 0.8420(4) 0.1035(2) 0.6886(3) 0.189 Uiso 1 calc R . 
H63B H 0.7746(4) 0.0462(2) 0.6434(3) 0.189 Uiso 1 calc R . 
H63C H 0.7443(4) 0.1052(2) 0.6857(3) 0.189 Uiso 1 calc R . 
C71 C 1.0177(2) 0.19751(14) 0.5038(2) 0.0457(7) Uani 1 d . . 
H71 H 0.9923(2) 0.24267(14) 0.4925(2) 0.055 Uiso 1 calc R . 
C72 C 1.0638(3) 0.1839(2) 0.4439(3) 0.0759(12) Uani 1 d . . 
H72A H 1.1103(3) 0.2162(2) 0.4528(3) 0.114 Uiso 1 calc R . 
H72B H 1.0209(3) 0.1871(2) 0.3877(3) 0.114 Uiso 1 calc R . 
H72C H 1.0892(3) 0.1397(2) 0.4536(3) 0.114 Uiso 1 calc R . 
C73 C 1.0870(2) 0.1958(2) 0.5945(2) 0.0651(10) Uani 1 d . . 
H73A H 1.0576(2) 0.2044(2) 0.6318(2) 0.098 Uiso 1 calc R . 
H73B H 1.1317(2) 0.2294(2) 0.6019(2) 0.098 Uiso 1 calc R . 
H73C H 1.1148(2) 0.1525(2) 0.6063(2) 0.098 Uiso 1 calc R . 
C81 C 0.9963(5) 0.1977(3) 0.7973(3) 0.136(2) Uani 1 d . . 
H81A H 1.0518(15) 0.1798(21) 0.7989(13) 0.204 Uiso 1 calc R . 
H81B H 0.9594(14) 0.1619(16) 0.8027(14) 0.204 Uiso 1 calc R . 
H81C H 1.0078(31) 0.2288(6) 0.8422(3) 0.204 Uiso 1 calc R . 
B1 B 0.8510(2) 0.15896(14) 1.0594(2) 0.0309(6) Uani 1 d . . 
C110 C 0.7500(2) 0.15067(12) 0.9830(2) 0.0327(6) Uani 1 d . . 
C120 C 0.7283(2) 0.15292(13) 0.8975(2) 0.0400(6) Uani 1 d . . 
C130 C 0.6422(2) 0.1467(2) 0.8377(2) 0.0503(7) Uani 1 d . . 
C140 C 0.5718(2) 0.1379(2) 0.8623(2) 0.0542(8) Uani 1 d . . 
C150 C 0.5888(2) 0.13773(14) 0.9457(2) 0.0464(7) Uani 1 d . . 
C160 C 0.6752(2) 0.14533(12) 1.0036(2) 0.0365(6) Uani 1 d . . 
F12 F 0.79211(10) 0.16141(8) 0.86610(9) 0.0452(4) Uani 1 d . . 
F13 F 0.62688(12) 0.14936(11) 0.75556(11) 0.0704(6) Uani 1 d . . 
F14 F 0.48771(11) 0.13181(11) 0.80508(13) 0.0803(6) Uani 1 d . . 
F15 F 0.51969(10) 0.13052(9) 0.97208(12) 0.0612(5) Uani 1 d . . 
F16 F 0.68570(9) 0.14692(7) 1.08485(10) 0.0413(4) Uani 1 d . . 
C210 C 0.8443(2) 0.23488(12) 1.0946(2) 0.0314(5) Uani 1 d . . 
C220 C 0.8364(2) 0.28989(13) 1.0426(2) 0.0360(6) Uani 1 d . . 
C230 C 0.8192(2) 0.35457(13) 1.0601(2) 0.0397(6) Uani 1 d . . 
C240 C 0.8075(2) 0.36704(12) 1.1329(2) 0.0378(6) Uani 1 d . . 
C250 C 0.8146(2) 0.31538(13) 1.1872(2) 0.0345(6) Uani 1 d . . 
C260 C 0.8332(2) 0.25133(12) 1.1675(2) 0.0317(5) Uani 1 d . . 
F22 F 0.84466(11) 0.28067(8) 0.96867(10) 0.0483(4) Uani 1 d . . 
F23 F 0.81207(12) 0.40523(8) 1.00624(11) 0.0576(5) Uani 1 d . . 
F24 F 0.78573(11) 0.42944(7) 1.14990(11) 0.0496(4) Uani 1 d . . 
F25 F 0.80084(10) 0.32704(8) 1.25774(10) 0.0450(4) Uani 1 d . . 
F26 F 0.83733(10) 0.20352(7) 1.22485(9) 0.0394(3) Uani 1 d . . 
C310 C 0.9327(2) 0.14972(12) 1.02608(15) 0.0302(5) Uani 1 d . . 
C320 C 1.0079(2) 0.19050(12) 1.0444(2) 0.0335(6) Uani 1 d . . 
C330 C 1.0770(2) 0.17577(13) 1.0194(2) 0.0367(6) Uani 1 d . . 
C340 C 1.0733(2) 0.11952(13) 0.9733(2) 0.0361(6) Uani 1 d . . 
C350 C 1.0008(2) 0.07759(12) 0.9522(2) 0.0339(6) Uani 1 d . . 
C360 C 0.93425(15) 0.09311(12) 0.9808(2) 0.0308(5) Uani 1 d . . 
F32 F 1.01791(10) 0.24726(7) 1.08996(10) 0.0427(4) Uani 1 d . . 
F33 F 1.14895(10) 0.21704(8) 1.03946(10) 0.0505(4) Uani 1 d . . 
F34 F 1.14012(10) 0.10568(8) 0.94723(10) 0.0486(4) Uani 1 d . . 
F35 F 0.99454(10) 0.02356(7) 0.90391(10) 0.0424(4) Uani 1 d . . 
F36 F 0.86611(9) 0.04815(7) 0.96067(9) 0.0368(3) Uani 1 d . . 
C410 C 0.8749(2) 0.09986(12) 1.1322(2) 0.0302(5) Uani 1 d . . 
C420 C 0.8291(2) 0.04036(12) 1.1294(2) 0.0325(6) Uani 1 d . . 
C430 C 0.8564(2) -0.00892(12) 1.1902(2) 0.0379(6) Uani 1 d . . 
C440 C 0.9359(2) -0.00170(13) 1.2577(2) 0.0406(6) Uani 1 d . . 
C450 C 0.9860(2) 0.05492(13) 1.2632(2) 0.0372(6) Uani 1 d . . 
C460 C 0.9543(2) 0.10382(12) 1.2027(2) 0.0336(6) Uani 1 d . . 
F42 F 0.75237(9) 0.02622(7) 1.06277(9) 0.0397(4) Uani 1 d . . 
F43 F 0.80563(11) -0.06425(7) 1.18275(10) 0.0486(4) Uani 1 d . . 
F44 F 0.96450(12) -0.04952(8) 1.31731(10) 0.0568(4) Uani 1 d . . 
F45 F 1.06545(10) 0.06192(8) 1.32826(9) 0.0481(4) Uani 1 d . . 
F46 F 1.00645(9) 0.15949(7) 1.21404(9) 0.0383(3) Uani 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 0.0929(3) 0.0337(2) 0.0301(2) 0.00515(14) 0.0166(2) 0.0155(2) 
N1 0.0413(12) 0.0261(12) 0.0357(13) -0.0040(9) 0.0165(10) 0.0005(8) 
C11 0.0275(12) 0.0241(13) 0.036(2) 0.0000(10) 0.0143(10) 0.0007(9) 
C12 0.0456(15) 0.0280(14) 0.049(2) 0.0020(12) 0.0158(13) -0.0005(11) 
N2 0.0387(11) 0.0232(11) 0.0327(12) -0.0009(9) 0.0169(9) -0.0004(8) 
C21 0.0285(12) 0.0261(13) 0.0320(14) 0.0014(10) 0.0137(10) -0.0002(9) 
C22 0.0454(15) 0.039(2) 0.031(2) 0.0034(12) 0.0097(12) 0.0024(11) 
C1 0.0457(15) 0.0293(14) 0.038(2) -0.0082(11) 0.0173(12) 0.0000(11) 
C2 0.044(2) 0.054(2) 0.061(2) -0.027(2) 0.0251(14) -0.0111(13) 
C3 0.052(2) 0.077(3) 0.089(3) -0.051(2) 0.038(2) -0.026(2) 
C4 0.060(2) 0.072(2) 0.078(3) -0.048(2) 0.035(2) -0.020(2) 
C5 0.050(2) 0.054(2) 0.061(2) -0.024(2) 0.0295(15) -0.0044(13) 
C6 0.0392(14) 0.0328(15) 0.042(2) -0.0063(12) 0.0171(12) -0.0007(11) 
C41 0.0426(15) 0.045(2) 0.043(2) -0.0051(13) 0.0181(13) -0.0054(12) 
C42 0.046(2) 0.072(2) 0.081(3) -0.012(2) 0.023(2) -0.001(2) 
C43 0.072(3) 0.094(3) 0.132(4) 0.049(3) 0.016(3) -0.024(2) 
C31 0.049(2) 0.089(3) 0.079(3) -0.047(2) 0.037(2) -0.021(2) 
C32 0.124(4) 0.093(3) 0.171(5) -0.069(3) 0.116(4) -0.056(3) 
C33 0.063(3) 0.306(9) 0.100(4) -0.062(5) 0.029(3) 0.063(4) 
C51 0.0397(13) 0.0212(13) 0.0320(14) -0.0023(10) 0.0128(11) -0.0021(10) 
C52 0.046(2) 0.0266(14) 0.051(2) 0.0004(12) 0.0234(13) -0.0013(11) 
C53 0.052(2) 0.0256(15) 0.063(2) -0.0057(13) 0.0267(14) -0.0097(11) 
C54 0.055(2) 0.0250(14) 0.057(2) -0.0105(13) 0.0224(14) -0.0028(12) 
C55 0.052(2) 0.0302(15) 0.052(2) -0.0072(12) 0.0277(13) -0.0013(11) 
C56 0.0404(14) 0.0262(14) 0.043(2) -0.0010(11) 0.0192(12) -0.0023(10) 
C61 0.076(2) 0.032(2) 0.100(3) -0.002(2) 0.061(2) -0.0053(14) 
C62 0.068(3) 0.108(4) 0.240(7) -0.088(4) 0.088(4) -0.035(2) 
C63 0.211(6) 0.084(3) 0.160(5) 0.045(3) 0.156(5) 0.040(3) 
C71 0.046(2) 0.0279(15) 0.070(2) -0.0055(13) 0.0303(15) -0.0029(11) 
C72 0.090(3) 0.046(2) 0.131(4) -0.018(2) 0.085(3) -0.017(2) 
C73 0.040(2) 0.050(2) 0.095(3) -0.004(2) 0.016(2) -0.0065(13) 
C81 0.246(7) 0.089(4) 0.050(3) 0.029(2) 0.032(3) 0.077(4) 
B1 0.0336(14) 0.027(2) 0.032(2) -0.0002(12) 0.0125(12) 0.0006(11) 
C110 0.0353(13) 0.0232(13) 0.038(2) -0.0031(10) 0.0121(11) 0.0036(9) 
C120 0.0397(15) 0.035(2) 0.042(2) -0.0023(12) 0.0125(12) 0.0061(11) 
C130 0.050(2) 0.053(2) 0.036(2) -0.0043(14) 0.0036(13) 0.0097(13) 
C140 0.033(2) 0.055(2) 0.058(2) -0.008(2) -0.0006(14) 0.0061(12) 
C150 0.0311(14) 0.039(2) 0.067(2) -0.0074(14) 0.0161(13) 0.0021(11) 
C160 0.0381(14) 0.0246(14) 0.044(2) -0.0047(11) 0.0132(12) 0.0038(10) 
F12 0.0469(9) 0.0535(10) 0.0340(9) 0.0020(7) 0.0142(7) 0.0070(7) 
F13 0.0633(11) 0.090(2) 0.0403(11) -0.0039(10) 0.0011(8) 0.0132(10) 
F14 0.0374(10) 0.097(2) 0.0779(15) -0.0118(12) -0.0093(9) 0.0076(9) 
F15 0.0360(9) 0.0560(11) 0.0935(15) -0.0084(10) 0.0273(9) 0.0011(7) 
F16 0.0427(8) 0.0354(8) 0.0512(10) -0.0050(7) 0.0241(7) 0.0004(6) 
C210 0.0324(13) 0.0261(13) 0.0339(15) -0.0008(11) 0.0107(10) -0.0006(9) 
C220 0.0478(15) 0.0300(14) 0.0305(15) -0.0006(11) 0.0153(12) 0.0030(11) 
C230 0.048(2) 0.0256(14) 0.044(2) 0.0057(11) 0.0163(13) 0.0018(11) 
C240 0.0416(15) 0.0204(13) 0.048(2) -0.0087(12) 0.0144(12) -0.0007(10) 
C250 0.0356(13) 0.0343(15) 0.0327(15) -0.0077(11) 0.0123(11) -0.0023(10) 
C260 0.0338(13) 0.0256(13) 0.0339(15) 0.0009(10) 0.0113(10) -0.0008(9) 
F22 0.0773(11) 0.0336(9) 0.0385(10) 0.0056(7) 0.0273(8) 0.0097(7) 
F23 0.0889(13) 0.0290(9) 0.0621(12) 0.0121(8) 0.0371(10) 0.0103(8) 
F24 0.0599(10) 0.0248(8) 0.0646(11) -0.0096(7) 0.0246(8) 0.0027(7) 
F25 0.0538(9) 0.0424(9) 0.0433(10) -0.0101(7) 0.0237(7) 0.0023(7) 
F26 0.0520(9) 0.0319(8) 0.0389(9) 0.0036(7) 0.0228(7) 0.0043(6) 
C310 0.0340(13) 0.0243(13) 0.0310(14) 0.0041(10) 0.0110(10) 0.0011(9) 
C320 0.0396(14) 0.0274(14) 0.0312(14) 0.0017(11) 0.0113(11) -0.0002(10) 
C330 0.0345(13) 0.036(2) 0.039(2) 0.0052(12) 0.0138(11) -0.0064(10) 
C340 0.0366(14) 0.040(2) 0.036(2) 0.0119(12) 0.0194(11) 0.0079(11) 
C350 0.0434(14) 0.0260(14) 0.0333(15) 0.0033(11) 0.0158(11) 0.0058(10) 
C360 0.0307(12) 0.0243(13) 0.0375(15) 0.0023(10) 0.0132(10) -0.0004(9) 
F32 0.0486(9) 0.0335(9) 0.0471(10) -0.0081(7) 0.0197(7) -0.0121(6) 
F33 0.0425(9) 0.0530(10) 0.0577(11) 0.0006(8) 0.0214(8) -0.0152(7) 
F34 0.0443(9) 0.0528(10) 0.0605(11) 0.0081(8) 0.0331(8) 0.0062(7) 
F35 0.0518(9) 0.0320(8) 0.0500(10) -0.0030(7) 0.0271(7) 0.0071(6) 
F36 0.0378(8) 0.0276(8) 0.0470(9) -0.0063(6) 0.0187(6) -0.0027(6) 
C410 0.0340(13) 0.0232(13) 0.0352(15) -0.0023(10) 0.0156(11) 0.0023(9) 
C420 0.0350(13) 0.0274(14) 0.0365(15) -0.0051(11) 0.0154(11) -0.0002(10) 
C430 0.051(2) 0.0227(14) 0.049(2) -0.0019(11) 0.0295(13) -0.0013(11) 
C440 0.059(2) 0.0298(15) 0.037(2) 0.0074(12) 0.0228(13) 0.0101(12) 
C450 0.0416(15) 0.036(2) 0.034(2) -0.0002(11) 0.0140(12) 0.0068(11) 
C460 0.0389(14) 0.0249(13) 0.040(2) -0.0016(11) 0.0181(11) 0.0000(10) 
F42 0.0434(8) 0.0259(8) 0.0479(9) -0.0062(7) 0.0157(7) -0.0053(6) 
F43 0.0662(10) 0.0271(8) 0.0613(11) 0.0013(7) 0.0344(8) -0.0068(7) 
F44 0.0835(12) 0.0386(10) 0.0487(11) 0.0157(8) 0.0262(9) 0.0101(8) 
F45 0.0505(9) 0.0491(10) 0.0375(9) 0.0045(7) 0.0090(7) 0.0078(7) 
F46 0.0372(8) 0.0335(8) 0.0405(9) 0.0001(6) 0.0109(6) -0.0047(6) 

_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 C81 1.914(4) . ? 
Zn1 N1 2.035(2) . ? 
Zn1 N2 2.045(2) . ? 
N1 C11 1.286(3) . ? 
N1 C1 1.458(3) . ? 
C11 C12 1.487(3) . ? 
C11 C21 1.523(3) . ? 
C12 H12A 0.96 . ? 
C12 H12B 0.96 . ? 
C12 H12C 0.96 . ? 
N2 C21 1.287(3) . ? 
N2 C51 1.457(3) . ? 
C21 C22 1.492(4) . ? 
C22 H22A 0.96 . ? 
C22 H22B 0.96 . ? 
C22 H22C 0.96 . ? 
C1 C2 1.396(4) . ? 
C1 C6 1.409(4) . ? 
C2 C3 1.403(4) . ? 
C2 C31 1.522(4) . ? 
C3 C4 1.379(4) . ? 
C3 H3 0.93 . ? 
C4 C5 1.386(4) . ? 
C4 H4 0.93 . ? 
C5 C6 1.395(4) . ? 
C5 H5 0.93 . ? 
C6 C41 1.523(4) . ? 
C41 C43 1.494(5) . ? 
C41 C42 1.513(4) . ? 
C41 H41 0.98 . ? 
C42 H42A 0.96 . ? 
C42 H42B 0.96 . ? 
C42 H42C 0.96 . ? 
C43 H43A 0.96 . ? 
C43 H43B 0.96 . ? 
C43 H43C 0.96 . ? 
C31 C33 1.489(6) . ? 
C31 C32 1.559(6) . ? 
C31 H31 0.98 . ? 
C32 H32A 0.96 . ? 
C32 H32B 0.96 . ? 
C32 H32C 0.96 . ? 
C33 H33A 0.96 . ? 
C33 H33B 0.96 . ? 
C33 H33C 0.96 . ? 
C51 C52 1.391(3) . ? 
C51 C56 1.411(3) . ? 
C52 C53 1.396(4) . ? 
C52 C61 1.528(4) . ? 
C53 C54 1.371(4) . ? 
C53 H53 0.93 . ? 
C54 C55 1.386(4) . ? 
C54 H54 0.93 . ? 
C55 C56 1.386(4) . ? 
C55 H55 0.93 . ? 
C56 C71 1.531(3) . ? 
C61 C62 1.486(6) . ? 
C61 C63 1.561(6) . ? 
C61 H61 0.98 . ? 
C62 H62A 0.96 . ? 
C62 H62B 0.96 . ? 
C62 H62C 0.96 . ? 
C63 H63A 0.96 . ? 
C63 H63B 0.96 . ? 
C63 H63C 0.96 . ? 
C71 C72 1.527(4) . ? 
C71 C73 1.547(5) . ? 
C71 H71 0.98 . ? 
C72 H72A 0.96 . ? 
C72 H72B 0.96 . ? 
C72 H72C 0.96 . ? 
C73 H73A 0.96 . ? 
C73 H73B 0.96 . ? 
C73 H73C 0.96 . ? 
C81 H81A 0.96 . ? 
C81 H81B 0.96 . ? 
C81 H81C 0.96 . ? 
B1 C310 1.652(4) . ? 
B1 C210 1.656(4) . ? 
B1 C410 1.666(4) . ? 
B1 C110 1.673(4) . ? 
C110 C120 1.394(4) . ? 
C110 C160 1.397(4) . ? 
C120 F12 1.357(3) . ? 
C120 C130 1.388(4) . ? 
C130 F13 1.356(3) . ? 
C130 C140 1.380(4) . ? 
C140 F14 1.348(3) . ? 
C140 C150 1.371(4) . ? 
C150 F15 1.375(3) . ? 
C150 C160 1.383(4) . ? 
C160 F16 1.360(3) . ? 
C210 C260 1.390(4) . ? 
C210 C220 1.399(3) . ? 
C220 F22 1.359(3) . ? 
C220 C230 1.381(4) . ? 
C230 F23 1.355(3) . ? 
C230 C240 1.379(4) . ? 
C240 F24 1.359(3) . ? 
C240 C250 1.374(4) . ? 
C250 F25 1.354(3) . ? 
C250 C260 1.388(3) . ? 
C260 F26 1.366(3) . ? 
C310 C360 1.385(3) . ? 
C310 C320 1.397(3) . ? 
C320 F32 1.358(3) . ? 
C320 C330 1.384(4) . ? 
C330 F33 1.360(3) . ? 
C330 C340 1.370(4) . ? 
C340 F34 1.357(3) . ? 
C340 C350 1.374(4) . ? 
C350 F35 1.349(3) . ? 
C350 C360 1.389(3) . ? 
C360 F36 1.361(3) . ? 
C410 C420 1.393(3) . ? 
C410 C460 1.397(4) . ? 
C420 F42 1.363(3) . ? 
C420 C430 1.388(4) . ? 
C430 F43 1.355(3) . ? 
C430 C440 1.376(4) . ? 
C440 F44 1.355(3) . ? 
C440 C450 1.375(4) . ? 
C450 F45 1.354(3) . ? 
C450 C460 1.384(3) . ? 
C460 F46 1.365(3) . ? 

loop_ 
_geom_angle_atom_site_label_1 
_geom_angle_atom_site_label_2 
_geom_angle_atom_site_label_3 
_geom_angle 
_geom_angle_site_symmetry_1 
_geom_angle_site_symmetry_3 
_geom_angle_publ_flag 
C81 Zn1 N1 136.3(2) . . ? 
C81 Zn1 N2 143.2(2) . . ? 
N1 Zn1 N2 80.10(8) . . ? 
C11 N1 C1 122.9(2) . . ? 
C11 N1 Zn1 114.7(2) . . ? 
C1 N1 Zn1 122.3(2) . . ? 
N1 C11 C12 124.7(2) . . ? 
N1 C11 C21 115.4(2) . . ? 
C12 C11 C21 119.9(2) . . ? 
C11 C12 H12A 109.47(13) . . ? 
C11 C12 H12B 109.47(13) . . ? 
H12A C12 H12B 109.5 . . ? 
C11 C12 H12C 109.47(15) . . ? 
H12A C12 H12C 109.5 . . ? 
H12B C12 H12C 109.5 . . ? 
C21 N2 C51 122.1(2) . . ? 
C21 N2 Zn1 114.4(2) . . ? 
C51 N2 Zn1 123.5(2) . . ? 
N2 C21 C22 125.5(2) . . ? 
N2 C21 C11 115.3(2) . . ? 
C22 C21 C11 119.2(2) . . ? 
C21 C22 H22A 109.47(13) . . ? 
C21 C22 H22B 109.47(13) . . ? 
H22A C22 H22B 109.5 . . ? 
C21 C22 H22C 109.47(14) . . ? 
H22A C22 H22C 109.5 . . ? 
H22B C22 H22C 109.5 . . ? 
C2 C1 C6 123.3(2) . . ? 
C2 C1 N1 118.9(2) . . ? 
C6 C1 N1 117.7(2) . . ? 
C1 C2 C3 116.8(2) . . ? 
C1 C2 C31 123.4(2) . . ? 
C3 C2 C31 119.7(3) . . ? 
C4 C3 C2 121.7(3) . . ? 
C4 C3 H3 119.2(2) . . ? 
C2 C3 H3 119.2(2) . . ? 
C3 C4 C5 119.8(3) . . ? 
C3 C4 H4 120.1(2) . . ? 
C5 C4 H4 120.1(2) . . ? 
C4 C5 C6 121.7(3) . . ? 
C4 C5 H5 119.2(2) . . ? 
C6 C5 H5 119.16(15) . . ? 
C5 C6 C1 116.7(2) . . ? 
C5 C6 C41 121.5(2) . . ? 
C1 C6 C41 121.7(2) . . ? 
C43 C41 C42 112.5(3) . . ? 
C43 C41 C6 111.7(3) . . ? 
C42 C41 C6 112.9(2) . . ? 
C43 C41 H41 106.4(2) . . ? 
C42 C41 H41 106.4(2) . . ? 
C6 C41 H41 106.42(15) . . ? 
C41 C42 H42A 109.5(2) . . ? 
C41 C42 H42B 109.5(2) . . ? 
H42A C42 H42B 109.5 . . ? 
C41 C42 H42C 109.5(2) . . ? 
H42A C42 H42C 109.5 . . ? 
H42B C42 H42C 109.5 . . ? 
C41 C43 H43A 109.5(2) . . ? 
C41 C43 H43B 109.5(2) . . ? 
H43A C43 H43B 109.5 . . ? 
C41 C43 H43C 109.5(2) . . ? 
H43A C43 H43C 109.5 . . ? 
H43B C43 H43C 109.5 . . ? 
C33 C31 C2 111.1(3) . . ? 
C33 C31 C32 112.0(4) . . ? 
C2 C31 C32 110.4(3) . . ? 
C33 C31 H31 107.7(3) . . ? 
C2 C31 H31 107.7(2) . . ? 
C32 C31 H31 107.7(2) . . ? 
C31 C32 H32A 109.5(2) . . ? 
C31 C32 H32B 109.5(2) . . ? 
H32A C32 H32B 109.5 . . ? 
C31 C32 H32C 109.5(2) . . ? 
H32A C32 H32C 109.5 . . ? 
H32B C32 H32C 109.5 . . ? 
C31 C33 H33A 109.5(2) . . ? 
C31 C33 H33B 109.5(3) . . ? 
H33A C33 H33B 109.5 . . ? 
C31 C33 H33C 109.5(3) . . ? 
H33A C33 H33C 109.5 . . ? 
H33B C33 H33C 109.5 . . ? 
C52 C51 C56 122.7(2) . . ? 
C52 C51 N2 118.8(2) . . ? 
C56 C51 N2 118.3(2) . . ? 
C51 C52 C53 117.3(2) . . ? 
C51 C52 C61 122.2(2) . . ? 
C53 C52 C61 120.4(2) . . ? 
C54 C53 C52 121.5(2) . . ? 
C54 C53 H53 119.3(2) . . ? 
C52 C53 H53 119.27(15) . . ? 
C53 C54 C55 120.1(2) . . ? 
C53 C54 H54 120.0(2) . . ? 
C55 C54 H54 120.0(2) . . ? 
C56 C55 C54 121.3(2) . . ? 
C56 C55 H55 119.33(15) . . ? 
C54 C55 H55 119.3(2) . . ? 
C55 C56 C51 117.1(2) . . ? 
C55 C56 C71 121.9(2) . . ? 
C51 C56 C71 120.8(2) . . ? 
C62 C61 C52 112.9(3) . . ? 
C62 C61 C63 111.8(4) . . ? 
C52 C61 C63 108.3(3) . . ? 
C62 C61 H61 107.9(2) . . ? 
C52 C61 H61 107.87(15) . . ? 
C63 C61 H61 107.9(2) . . ? 
C61 C62 H62A 109.5(2) . . ? 
C61 C62 H62B 109.5(2) . . ? 
H62A C62 H62B 109.5 . . ? 
C61 C62 H62C 109.5(3) . . ? 
H62A C62 H62C 109.5 . . ? 
H62B C62 H62C 109.5 . . ? 
C61 C63 H63A 109.5(2) . . ? 
C61 C63 H63B 109.5(2) . . ? 
H63A C63 H63B 109.5 . . ? 
C61 C63 H63C 109.5(2) . . ? 
H63A C63 H63C 109.5 . . ? 
H63B C63 H63C 109.5 . . ? 
C72 C71 C56 113.9(2) . . ? 
C72 C71 C73 109.9(3) . . ? 
C56 C71 C73 109.0(2) . . ? 
C72 C71 H71 107.9(2) . . ? 
C56 C71 H71 107.93(14) . . ? 
C73 C71 H71 107.9(2) . . ? 
C71 C72 H72A 109.5(2) . . ? 
C71 C72 H72B 109.5(2) . . ? 
H72A C72 H72B 109.5 . . ? 
C71 C72 H72C 109.5(2) . . ? 
H72A C72 H72C 109.5 . . ? 
H72B C72 H72C 109.5 . . ? 
C71 C73 H73A 109.5(2) . . ? 
C71 C73 H73B 109.5(2) . . ? 
H73A C73 H73B 109.5 . . ? 
C71 C73 H73C 109.5(2) . . ? 
H73A C73 H73C 109.5 . . ? 
H73B C73 H73C 109.5 . . ? 
Zn1 C81 H81A 109.5(2) . . ? 
Zn1 C81 H81B 109.5(2) . . ? 
H81A C81 H81B 109.5 . . ? 
Zn1 C81 H81C 109.47(15) . . ? 
H81A C81 H81C 109.5 . . ? 
H81B C81 H81C 109.5 . . ? 
C310 B1 C210 114.2(2) . . ? 
C310 B1 C410 102.0(2) . . ? 
C210 B1 C410 113.3(2) . . ? 
C310 B1 C110 112.5(2) . . ? 
C210 B1 C110 101.6(2) . . ? 
C410 B1 C110 113.8(2) . . ? 
C120 C110 C160 113.2(2) . . ? 
C120 C110 B1 127.7(2) . . ? 
C160 C110 B1 119.0(2) . . ? 
F12 C120 C130 114.3(2) . . ? 
F12 C120 C110 121.4(2) . . ? 
C130 C120 C110 124.4(3) . . ? 
F13 C130 C140 119.9(3) . . ? 
F13 C130 C120 120.7(3) . . ? 
C140 C130 C120 119.4(3) . . ? 
F14 C140 C150 121.0(3) . . ? 
F14 C140 C130 120.3(3) . . ? 
C150 C140 C130 118.7(2) . . ? 
C140 C150 F15 120.1(2) . . ? 
C140 C150 C160 120.3(3) . . ? 
F15 C150 C160 119.6(3) . . ? 
F16 C160 C150 116.5(2) . . ? 
F16 C160 C110 119.7(2) . . ? 
C150 C160 C110 123.9(3) . . ? 
C260 C210 C220 113.3(2) . . ? 
C260 C210 B1 127.3(2) . . ? 
C220 C210 B1 118.8(2) . . ? 
F22 C220 C230 116.0(2) . . ? 
F22 C220 C210 119.4(2) . . ? 
C230 C220 C210 124.5(2) . . ? 
F23 C230 C240 119.9(2) . . ? 
F23 C230 C220 121.1(2) . . ? 
C240 C230 C220 119.0(2) . . ? 
F24 C240 C250 119.9(2) . . ? 
F24 C240 C230 120.5(2) . . ? 
C250 C240 C230 119.6(2) . . ? 
F25 C250 C240 119.8(2) . . ? 
F25 C250 C260 120.8(2) . . ? 
C240 C250 C260 119.4(2) . . ? 
F26 C260 C250 114.7(2) . . ? 
F26 C260 C210 121.2(2) . . ? 
C250 C260 C210 124.1(2) . . ? 
C360 C310 C320 113.5(2) . . ? 
C360 C310 B1 119.1(2) . . ? 
C320 C310 B1 127.1(2) . . ? 
F32 C320 C330 115.7(2) . . ? 
F32 C320 C310 121.1(2) . . ? 
C330 C320 C310 123.2(2) . . ? 
F33 C330 C340 119.1(2) . . ? 
F33 C330 C320 120.7(2) . . ? 
C340 C330 C320 120.2(2) . . ? 
F34 C340 C330 120.3(2) . . ? 
F34 C340 C350 120.0(2) . . ? 
C330 C340 C350 119.7(2) . . ? 
F35 C350 C340 120.3(2) . . ? 
F35 C350 C360 121.5(2) . . ? 
C340 C350 C360 118.2(2) . . ? 
F36 C360 C310 119.6(2) . . ? 
F36 C360 C350 115.3(2) . . ? 
C310 C360 C350 125.1(2) . . ? 
C420 C410 C460 112.2(2) . . ? 
C420 C410 B1 127.9(2) . . ? 
C460 C410 B1 119.5(2) . . ? 
F42 C420 C430 114.9(2) . . ? 
F42 C420 C410 120.4(2) . . ? 
C430 C420 C410 124.8(2) . . ? 
F43 C430 C440 120.1(2) . . ? 
F43 C430 C420 120.2(2) . . ? 
C440 C430 C420 119.7(2) . . ? 
F44 C440 C450 120.6(2) . . ? 
F44 C440 C430 120.8(2) . . ? 
C450 C440 C430 118.7(2) . . ? 
F45 C450 C440 119.3(2) . . ? 
F45 C450 C460 121.2(2) . . ? 
C440 C450 C460 119.5(2) . . ? 
F46 C460 C450 116.0(2) . . ? 
F46 C460 C410 118.9(2) . . ? 
C450 C460 C410 125.1(2) . . ? 

_refine_diff_density_max    0.392 
_refine_diff_density_min   -0.652 
_refine_diff_density_rms    0.048