# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Hsuan-Ying Chen'
_publ_contact_author_address     
;
100,Shih-Chuan 1st Road,Kaohsiung,80708,Taiwan.
Kaohsiung city
807
;

_publ_contact_author_email       hchen@kmu.edu.tw
_publ_author_name                'Hsuan-Ying Chen'

# Attachment '- pncyznm.cif'

data_pncyznm
_database_code_depnum_ccdc_archive 'CCDC 816057'
#TrackingRef '- pncyznm.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H102 N2 O4 Zn2, 2(C4 H8 O)'
_chemical_formula_sum            'C76 H118 N2 O6 Zn2'
_chemical_formula_weight         1286.46

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                   11.0687(8)
_cell_length_b                   13.2741(10)
_cell_length_c                   14.1357(11)
_cell_angle_alpha                72.1170(10)
_cell_angle_beta                 80.5380(10)
_cell_angle_gamma                67.6900(10)
_cell_volume                     1825.9(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    7298
_cell_measurement_theta_min      2.069
_cell_measurement_theta_max      25.998

_exptl_crystal_description       parallelpiped
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.45
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             696
_exptl_absorpt_coefficient_mu    0.707
_exptl_absorpt_correction_type   'multi-scan '
_exptl_absorpt_correction_T_min  0.3298
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      110(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  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 16.0690
_diffrn_reflns_number            10257
_diffrn_reflns_av_R_equivalents  0.0144
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.97
_diffrn_reflns_theta_max         25.99
_reflns_number_total             7039
_reflns_number_gt                6346
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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.
;

_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^)+(0.0719P)^2^+0.4448P] 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         7039
_refine_ls_number_parameters     398
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_ref         0.1093
_refine_ls_wR_factor_gt          0.1052
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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
Zn Zn 1.43143(2) 1.049536(17) 0.405221(15) 0.03487(9) Uani 1 1 d . . .
O1 O 1.45745(14) 1.16878(12) 0.29778(10) 0.0444(3) Uani 1 1 d . . .
O2 O 1.39552(12) 1.05656(11) 0.54517(9) 0.0373(3) Uani 1 1 d . . .
O99 O 1.2526(5) 0.9138(5) 0.0672(3) 0.186(2) Uani 1 1 d . . .
N N 1.32939(16) 0.99043(13) 0.33451(11) 0.0365(3) Uani 1 1 d . A .
C1 C 1.2018(8) 1.4504(3) -0.1298(4) 0.141(3) Uani 0.828(4) 1 d PD A 1
H1A H 1.2002 1.4886 -0.0800 0.212 Uiso 0.828(4) 1 calc PR A 1
H1B H 1.1169 1.4838 -0.1600 0.212 Uiso 0.828(4) 1 calc PR A 1
H1C H 1.2706 1.4594 -0.1815 0.212 Uiso 0.828(4) 1 calc PR A 1
C2 C 1.0996(4) 1.3045(6) -0.0653(3) 0.118(2) Uani 0.828(4) 1 d PD A 1
H2A H 1.0335 1.3596 -0.0335 0.177 Uiso 0.828(4) 1 calc PR A 1
H2B H 1.1112 1.2279 -0.0231 0.177 Uiso 0.828(4) 1 calc PR A 1
H2C H 1.0708 1.3132 -0.1303 0.177 Uiso 0.828(4) 1 calc PR A 1
C3 C 1.3219(6) 1.2539(5) -0.1470(3) 0.136(3) Uani 0.828(4) 1 d PD A 1
H3A H 1.3943 1.2817 -0.1736 0.204 Uiso 0.828(4) 1 calc PR A 1
H3B H 1.2740 1.2599 -0.2021 0.204 Uiso 0.828(4) 1 calc PR A 1
H3C H 1.3567 1.1747 -0.1085 0.204 Uiso 0.828(4) 1 calc PR A 1
C1' C 1.3229(19) 1.372(2) -0.1558(12) 0.141(3) Uani 0.172(4) 1 d PD A 2
H1'A H 1.3305 1.4356 -0.1384 0.212 Uiso 0.172(4) 1 calc PR A 2
H1'B H 1.2887 1.3989 -0.2222 0.212 Uiso 0.172(4) 1 calc PR A 2
H1'C H 1.4092 1.3131 -0.1557 0.212 Uiso 0.172(4) 1 calc PR A 2
C2' C 1.0900(11) 1.409(2) -0.0750(17) 0.118(2) Uani 0.172(4) 1 d PD A 2
H2'A H 1.0897 1.4690 -0.0485 0.177 Uiso 0.172(4) 1 calc PR A 2
H2'B H 1.0337 1.3696 -0.0315 0.177 Uiso 0.172(4) 1 calc PR A 2
H2'C H 1.0570 1.4417 -0.1421 0.177 Uiso 0.172(4) 1 calc PR A 2
C3' C 1.221(3) 1.2263(14) -0.1098(15) 0.136(3) Uani 0.172(4) 1 d PD A 2
H3'A H 1.1514 1.2020 -0.0693 0.204 Uiso 0.172(4) 1 calc PR A 2
H3'B H 1.3048 1.1632 -0.0993 0.204 Uiso 0.172(4) 1 calc PR A 2
H3'C H 1.2023 1.2508 -0.1803 0.204 Uiso 0.172(4) 1 calc PR A 2
C4 C 1.2296(3) 1.3247(2) -0.07961(17) 0.0687(7) Uani 1 1 d D . .
C5 C 1.3539(4) 1.5271(2) 0.1262(2) 0.0889(11) Uani 1 1 d . . .
H5A H 1.4009 1.5286 0.0610 0.133 Uiso 1 1 calc R . .
H5B H 1.3715 1.5775 0.1560 0.133 Uiso 1 1 calc R . .
H5C H 1.2598 1.5524 0.1182 0.133 Uiso 1 1 calc R . .
C6 C 1.3268(3) 1.4096(2) 0.2967(2) 0.0686(7) Uani 1 1 d . . .
H6A H 1.3524 1.3333 0.3421 0.103 Uiso 1 1 calc R . .
H6B H 1.2324 1.4385 0.2886 0.103 Uiso 1 1 calc R . .
H6C H 1.3488 1.4594 0.3242 0.103 Uiso 1 1 calc R . .
C7 C 1.5474(3) 1.3694(3) 0.2044(2) 0.0701(7) Uani 1 1 d . . .
H7A H 1.5797 1.2923 0.2477 0.105 Uiso 1 1 calc R . .
H7B H 1.5642 1.4209 0.2332 0.105 Uiso 1 1 calc R . .
H7C H 1.5927 1.3718 0.1384 0.105 Uiso 1 1 calc R . .
C8 C 1.4005(3) 1.40564(19) 0.19455(16) 0.0547(6) Uani 1 1 d . . .
C9 C 1.40036(19) 1.20796(17) 0.21100(14) 0.0389(4) Uani 1 1 d . . .
C10 C 1.3724(2) 1.32225(17) 0.15428(15) 0.0436(4) Uani 1 1 d . A .
C11 C 1.3183(2) 1.35641(19) 0.06221(16) 0.0510(5) Uani 1 1 d . . .
H11A H 1.3011 1.4326 0.0242 0.061 Uiso 1 1 calc R A .
C12 C 1.2878(2) 1.2854(2) 0.02268(16) 0.0523(5) Uani 1 1 d . A .
C13 C 1.3117(2) 1.1760(2) 0.08075(15) 0.0502(5) Uani 1 1 d . . .
H13A H 1.2911 1.1255 0.0565 0.060 Uiso 1 1 calc R A .
C14 C 1.3649(2) 1.13644(17) 0.17342(14) 0.0417(4) Uani 1 1 d . A .
C15 C 1.3914(2) 1.01431(17) 0.22950(14) 0.0439(4) Uani 1 1 d . . .
H15A H 1.4873 0.9758 0.2333 0.053 Uiso 1 1 calc R A .
H15B H 1.3611 0.9793 0.1900 0.053 Uiso 1 1 calc R . .
C16 C 1.18303(19) 1.05243(17) 0.34364(15) 0.0403(4) Uani 1 1 d . . .
H16A H 1.1497 1.0060 0.4046 0.048 Uiso 1 1 calc R A .
C17 C 1.1509(2) 1.16786(19) 0.36257(18) 0.0492(5) Uani 1 1 d . A .
H17A H 1.2021 1.1586 0.4178 0.059 Uiso 1 1 calc R . .
H17B H 1.1766 1.2190 0.3023 0.059 Uiso 1 1 calc R . .
C18 C 1.0053(2) 1.2210(2) 0.3889(2) 0.0634(6) Uani 1 1 d . . .
H18A H 0.9809 1.1736 0.4526 0.076 Uiso 1 1 calc R A .
H18B H 0.9873 1.2967 0.3976 0.076 Uiso 1 1 calc R . .
C19 C 0.9236(3) 1.2319(3) 0.3069(2) 0.0728(8) Uani 1 1 d . A .
H19A H 0.8295 1.2609 0.3274 0.087 Uiso 1 1 calc R . .
H19B H 0.9402 1.2867 0.2454 0.087 Uiso 1 1 calc R . .
C20 C 0.9568(3) 1.1189(3) 0.2864(2) 0.0693(7) Uani 1 1 d . . .
H20A H 0.9050 1.1286 0.2313 0.083 Uiso 1 1 calc R A .
H20B H 0.9328 1.0662 0.3462 0.083 Uiso 1 1 calc R . .
C21 C 1.1022(2) 1.0681(2) 0.25841(17) 0.0536(5) Uani 1 1 d . A .
H21A H 1.1261 1.1188 0.1969 0.064 Uiso 1 1 calc R . .
H21B H 1.1210 0.9942 0.2456 0.064 Uiso 1 1 calc R . .
C22 C 1.3690(2) 0.86253(16) 0.37414(15) 0.0412(4) Uani 1 1 d . . .
H22A H 1.4651 0.8308 0.3579 0.049 Uiso 1 1 calc R A .
C23 C 1.3045(3) 0.8079(2) 0.32603(19) 0.0581(6) Uani 1 1 d . A .
H23A H 1.2092 0.8332 0.3432 0.070 Uiso 1 1 calc R . .
H23B H 1.3177 0.8321 0.2527 0.070 Uiso 1 1 calc R . .
C24 C 1.3636(3) 0.6789(2) 0.3626(2) 0.0708(7) Uani 1 1 d . . .
H24A H 1.3215 0.6447 0.3308 0.085 Uiso 1 1 calc R A .
H24B H 1.4582 0.6535 0.3432 0.085 Uiso 1 1 calc R . .
C25 C 1.3443(3) 0.63963(19) 0.4743(2) 0.0616(6) Uani 1 1 d . A .
H25A H 1.3858 0.5564 0.4969 0.074 Uiso 1 1 calc R . .
H25B H 1.2497 0.6599 0.4935 0.074 Uiso 1 1 calc R . .
C26 C 1.4045(3) 0.69440(19) 0.52408(19) 0.0562(6) Uani 1 1 d . . .
H26A H 1.5005 0.6671 0.5107 0.067 Uiso 1 1 calc R A .
H26B H 1.3867 0.6714 0.5970 0.067 Uiso 1 1 calc R . .
C27 C 1.3503(2) 0.82389(17) 0.48686(15) 0.0464(5) Uani 1 1 d . A .
H27A H 1.2561 0.8522 0.5068 0.056 Uiso 1 1 calc R . .
H27B H 1.3959 0.8560 0.5180 0.056 Uiso 1 1 calc R . .
C28 C 1.2795(2) 1.06293(18) 0.60627(16) 0.0464(5) Uani 1 1 d . . .
H28A H 1.3028 1.0134 0.6739 0.056 Uiso 1 1 calc R . .
H28B H 1.2260 1.0338 0.5794 0.056 Uiso 1 1 calc R . .
C29 C 1.19809(19) 1.18113(18) 0.61373(14) 0.0412(4) Uani 1 1 d . . .
C30 C 1.0791(2) 1.2003(2) 0.6688(2) 0.0625(6) Uani 1 1 d . . .
H30A H 1.0503 1.1389 0.7025 0.075 Uiso 1 1 calc R . .
C31 C 1.0027(3) 1.3084(3) 0.6746(3) 0.0840(10) Uani 1 1 d . . .
H31A H 0.9211 1.3207 0.7116 0.101 Uiso 1 1 calc R . .
C32 C 1.0430(3) 1.3982(3) 0.6278(3) 0.0835(9) Uani 1 1 d . . .
H32A H 0.9900 1.4721 0.6325 0.100 Uiso 1 1 calc R . .
C33 C 1.1609(3) 1.3801(2) 0.5738(2) 0.0765(8) Uani 1 1 d . . .
H33A H 1.1898 1.4418 0.5413 0.092 Uiso 1 1 calc R . .
C34 C 1.2380(2) 1.27159(19) 0.56663(18) 0.0545(5) Uani 1 1 d . . .
H34A H 1.3191 1.2599 0.5288 0.065 Uiso 1 1 calc R . .
C35 C 1.3376(6) 0.8928(7) -0.0116(4) 0.180(3) Uani 1 1 d . . .
H35A H 1.4046 0.8162 0.0074 0.216 Uiso 1 1 calc R . .
H35B H 1.3823 0.9487 -0.0349 0.216 Uiso 1 1 calc R . .
C36 C 1.2619(6) 0.9012(6) -0.0881(4) 0.155(2) Uani 1 1 d . . .
H36A H 1.3163 0.8596 -0.1364 0.186 Uiso 1 1 calc R . .
H36B H 1.2163 0.9810 -0.1238 0.186 Uiso 1 1 calc R . .
C37 C 1.1681(7) 0.8468(6) -0.0282(4) 0.159(2) Uani 1 1 d . . .
H37A H 1.0798 0.8860 -0.0545 0.191 Uiso 1 1 calc R . .
H37B H 1.1982 0.7662 -0.0273 0.191 Uiso 1 1 calc R . .
C38 C 1.1687(7) 0.8595(6) 0.0722(4) 0.149(2) Uani 1 1 d . . .
H38A H 1.0797 0.9038 0.0936 0.179 Uiso 1 1 calc R . .
H38B H 1.1973 0.7844 0.1209 0.179 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
Zn 0.03724(13) 0.03460(13) 0.03560(13) -0.01005(9) -0.00365(8) -0.01447(9)
O1 0.0542(8) 0.0435(7) 0.0405(7) -0.0050(6) -0.0085(6) -0.0251(7)
O2 0.0348(6) 0.0379(7) 0.0380(6) -0.0146(5) 0.0016(5) -0.0094(5)
O99 0.229(5) 0.286(6) 0.117(3) -0.110(3) 0.039(3) -0.147(5)
N 0.0433(9) 0.0335(8) 0.0372(8) -0.0113(6) -0.0033(6) -0.0166(7)
C1 0.247(8) 0.102(4) 0.085(3) 0.037(3) -0.104(5) -0.083(4)
C2 0.116(4) 0.167(5) 0.081(3) 0.002(3) -0.046(3) -0.072(4)
C3 0.155(5) 0.179(6) 0.041(2) -0.040(3) -0.017(2) -0.011(4)
C1' 0.247(8) 0.102(4) 0.085(3) 0.037(3) -0.104(5) -0.083(4)
C2' 0.116(4) 0.167(5) 0.081(3) 0.002(3) -0.046(3) -0.072(4)
C3' 0.155(5) 0.179(6) 0.041(2) -0.040(3) -0.017(2) -0.011(4)
C4 0.091(2) 0.0750(17) 0.0447(12) -0.0025(12) -0.0201(13) -0.0379(15)
C5 0.160(3) 0.0466(14) 0.0661(17) -0.0047(12) -0.0218(19) -0.0445(18)
C6 0.098(2) 0.0537(14) 0.0581(14) -0.0251(12) 0.0037(13) -0.0265(14)
C7 0.092(2) 0.0820(18) 0.0608(15) -0.0156(13) -0.0008(13) -0.0613(17)
C8 0.0831(17) 0.0409(11) 0.0443(11) -0.0073(9) -0.0043(11) -0.0293(11)
C9 0.0423(10) 0.0421(10) 0.0346(9) -0.0095(8) 0.0006(7) -0.0190(8)
C10 0.0523(11) 0.0420(10) 0.0394(10) -0.0090(8) 0.0014(8) -0.0227(9)
C11 0.0646(14) 0.0459(11) 0.0408(11) -0.0037(9) -0.0042(10) -0.0230(10)
C12 0.0622(13) 0.0619(14) 0.0365(10) -0.0075(9) -0.0043(9) -0.0296(11)
C13 0.0640(14) 0.0582(13) 0.0391(10) -0.0163(9) 0.0002(9) -0.0316(11)
C14 0.0493(11) 0.0428(10) 0.0370(9) -0.0123(8) 0.0027(8) -0.0213(9)
C15 0.0574(12) 0.0438(11) 0.0377(10) -0.0161(8) 0.0027(8) -0.0237(9)
C16 0.0412(10) 0.0428(10) 0.0420(10) -0.0107(8) -0.0066(8) -0.0190(8)
C17 0.0402(11) 0.0469(11) 0.0625(13) -0.0211(10) -0.0047(9) -0.0117(9)
C18 0.0441(12) 0.0625(15) 0.0768(16) -0.0241(13) -0.0011(11) -0.0080(11)
C19 0.0427(13) 0.0798(19) 0.0801(18) -0.0121(15) -0.0099(12) -0.0092(12)
C20 0.0530(14) 0.090(2) 0.0706(16) -0.0111(14) -0.0191(12) -0.0333(14)
C21 0.0537(13) 0.0597(13) 0.0549(12) -0.0140(11) -0.0157(10) -0.0241(11)
C22 0.0493(11) 0.0340(9) 0.0455(10) -0.0143(8) -0.0034(8) -0.0169(8)
C23 0.0841(17) 0.0474(12) 0.0568(13) -0.0171(10) -0.0141(12) -0.0317(12)
C24 0.100(2) 0.0464(13) 0.0812(18) -0.0273(13) -0.0091(15) -0.0319(14)
C25 0.0668(15) 0.0365(11) 0.0823(17) -0.0111(11) -0.0063(13) -0.0219(11)
C26 0.0649(14) 0.0422(12) 0.0588(13) -0.0047(10) -0.0085(11) -0.0205(11)
C27 0.0593(13) 0.0397(10) 0.0453(11) -0.0099(9) -0.0043(9) -0.0233(9)
C28 0.0419(10) 0.0454(11) 0.0490(11) -0.0135(9) 0.0098(9) -0.0164(9)
C29 0.0365(10) 0.0497(11) 0.0367(9) -0.0170(8) -0.0026(7) -0.0100(8)
C30 0.0467(12) 0.0753(16) 0.0678(15) -0.0320(13) 0.0110(11) -0.0196(12)
C31 0.0468(14) 0.107(3) 0.090(2) -0.056(2) 0.0099(14) -0.0008(15)
C32 0.078(2) 0.0640(18) 0.089(2) -0.0359(16) -0.0031(16) 0.0081(15)
C33 0.087(2) 0.0486(14) 0.0840(19) -0.0201(13) -0.0013(16) -0.0122(14)
C34 0.0529(13) 0.0468(12) 0.0572(13) -0.0163(10) 0.0030(10) -0.0108(10)
C35 0.139(5) 0.322(10) 0.137(5) -0.131(6) 0.034(4) -0.107(6)
C36 0.175(5) 0.236(7) 0.087(3) -0.068(4) 0.025(3) -0.100(5)
C37 0.189(6) 0.229(7) 0.117(4) -0.071(4) 0.004(4) -0.120(6)
C38 0.185(6) 0.200(6) 0.094(3) -0.045(4) 0.023(3) -0.111(5)

_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
Zn O1 1.9028(13) . ?
Zn O2 1.9766(13) . ?
Zn O2 1.9827(13) 2_876 ?
Zn N 2.1015(15) . ?
Zn Zn 2.9785(4) 2_876 ?
O1 C9 1.337(2) . ?
O2 C28 1.415(2) . ?
O2 Zn 1.9827(13) 2_876 ?
O99 C38 1.357(6) . ?
O99 C35 1.361(6) . ?
N C16 1.517(3) . ?
N C15 1.522(2) . ?
N C22 1.523(2) . ?
C1 C4 1.5293(19) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C4 1.5318(19) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.5283(19) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C1' C4 1.530(2) . ?
C1' H1'A 0.9800 . ?
C1' H1'B 0.9800 . ?
C1' H1'C 0.9800 . ?
C2' C4 1.530(2) . ?
C2' H2'A 0.9800 . ?
C2' H2'B 0.9800 . ?
C2' H2'C 0.9800 . ?
C3' C4 1.530(2) . ?
C3' H3'A 0.9800 . ?
C3' H3'B 0.9800 . ?
C3' H3'C 0.9800 . ?
C4 C12 1.538(3) . ?
C5 C8 1.540(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C8 1.542(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.529(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C10 1.534(3) . ?
C9 C14 1.414(3) . ?
C9 C10 1.421(3) . ?
C10 C11 1.395(3) . ?
C11 C12 1.394(3) . ?
C11 H11A 0.9500 . ?
C12 C13 1.378(3) . ?
C13 C14 1.391(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.506(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C21 1.535(3) . ?
C16 C17 1.534(3) . ?
C16 H16A 1.0000 . ?
C17 C18 1.527(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.525(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.511(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.526(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C27 1.522(3) . ?
C22 C23 1.534(3) . ?
C22 H22A 1.0000 . ?
C23 C24 1.532(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.509(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.518(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.535(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.510(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C34 1.377(3) . ?
C29 C30 1.391(3) . ?
C30 C31 1.382(4) . ?
C30 H30A 0.9500 . ?
C31 C32 1.370(5) . ?
C31 H31A 0.9500 . ?
C32 C33 1.374(5) . ?
C32 H32A 0.9500 . ?
C33 C34 1.394(3) . ?
C33 H33A 0.9500 . ?
C34 H34A 0.9500 . ?
C35 C36 1.427(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.490(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.480(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?

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
O1 Zn O2 123.74(6) . . ?
O1 Zn O2 108.43(6) . 2_876 ?
O2 Zn O2 82.42(5) . 2_876 ?
O1 Zn N 100.07(6) . . ?
O2 Zn N 124.13(6) . . ?
O2 Zn N 117.25(6) 2_876 . ?
O1 Zn Zn 125.39(4) . 2_876 ?
O2 Zn Zn 41.29(4) . 2_876 ?
O2 Zn Zn 41.14(4) 2_876 2_876 ?
N Zn Zn 132.62(4) . 2_876 ?
C9 O1 Zn 124.53(12) . . ?
C28 O2 Zn 129.29(13) . . ?
C28 O2 Zn 121.31(12) . 2_876 ?
Zn O2 Zn 97.58(5) . 2_876 ?
C38 O99 C35 105.4(5) . . ?
C16 N C15 114.99(15) . . ?
C16 N C22 113.47(15) . . ?
C15 N C22 106.90(14) . . ?
C16 N Zn 111.00(11) . . ?
C15 N Zn 99.77(11) . . ?
C22 N Zn 109.79(11) . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C1' H1'A 109.5 . . ?
C4 C1' H1'B 109.5 . . ?
H1'A C1' H1'B 109.5 . . ?
C4 C1' H1'C 109.5 . . ?
H1'A C1' H1'C 109.5 . . ?
H1'B C1' H1'C 109.5 . . ?
C4 C2' H2'A 109.5 . . ?
C4 C2' H2'B 109.5 . . ?
H2'A C2' H2'B 109.5 . . ?
C4 C2' H2'C 109.5 . . ?
H2'A C2' H2'C 109.5 . . ?
H2'B C2' H2'C 109.5 . . ?
C4 C3' H3'A 109.5 . . ?
C4 C3' H3'B 109.5 . . ?
H3'A C3' H3'B 109.5 . . ?
C4 C3' H3'C 109.5 . . ?
H3'A C3' H3'C 109.5 . . ?
H3'B C3' H3'C 109.5 . . ?
C3 C4 C1 110.1(4) . . ?
C3 C4 C2' 140.3(8) . . ?
C1 C4 C2' 60.6(11) . . ?
C3 C4 C1' 60.6(12) . . ?
C1 C4 C1' 55.4(11) . . ?
C2' C4 C1' 114.3(14) . . ?
C3 C4 C3' 49.7(11) . . ?
C1 C4 C3' 135.0(8) . . ?
C2' C4 C3' 106.9(16) . . ?
C1' C4 C3' 107.5(15) . . ?
C3 C4 C2 108.0(4) . . ?
C1 C4 C2 107.6(4) . . ?
C2' C4 C2 50.8(11) . . ?
C1' C4 C2 144.5(8) . . ?
C3' C4 C2 60.1(13) . . ?
C3 C4 C12 109.5(2) . . ?
C1 C4 C12 113.0(2) . . ?
C2' C4 C12 109.4(8) . . ?
C1' C4 C12 107.0(8) . . ?
C3' C4 C12 111.8(8) . . ?
C2 C4 C12 108.5(2) . . ?
C8 C5 H5A 109.5 . . ?
C8 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C8 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C8 C6 H6A 109.5 . . ?
C8 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C8 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C7 C8 C10 110.0(2) . . ?
C7 C8 C5 107.7(2) . . ?
C10 C8 C5 112.5(2) . . ?
C7 C8 C6 110.2(2) . . ?
C10 C8 C6 109.44(19) . . ?
C5 C8 C6 107.0(2) . . ?
O1 C9 C14 120.64(18) . . ?
O1 C9 C10 121.38(18) . . ?
C14 C9 C10 117.97(18) . . ?
C11 C10 C9 118.51(19) . . ?
C11 C10 C8 121.22(19) . . ?
C9 C10 C8 120.27(18) . . ?
C12 C11 C10 123.9(2) . . ?
C12 C11 H11A 118.1 . . ?
C10 C11 H11A 118.1 . . ?
C13 C12 C11 116.4(2) . . ?
C13 C12 C4 120.7(2) . . ?
C11 C12 C4 123.0(2) . . ?
C12 C13 C14 122.7(2) . . ?
C12 C13 H13A 118.6 . . ?
C14 C13 H13A 118.6 . . ?
C13 C14 C9 120.37(19) . . ?
C13 C14 C15 118.57(18) . . ?
C9 C14 C15 120.95(18) . . ?
C14 C15 N 117.05(16) . . ?
C14 C15 H15A 108.0 . . ?
N C15 H15A 108.0 . . ?
C14 C15 H15B 108.0 . . ?
N C15 H15B 108.0 . . ?
H15A C15 H15B 107.3 . . ?
N C16 C21 117.18(17) . . ?
N C16 C17 111.91(15) . . ?
C21 C16 C17 108.65(17) . . ?
N C16 H16A 106.1 . . ?
C21 C16 H16A 106.1 . . ?
C17 C16 H16A 106.1 . . ?
C18 C17 C16 111.62(19) . . ?
C18 C17 H17A 109.3 . . ?
C16 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
C16 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
C19 C18 C17 110.5(2) . . ?
C19 C18 H18A 109.6 . . ?
C17 C18 H18A 109.6 . . ?
C19 C18 H18B 109.6 . . ?
C17 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
C20 C19 C18 110.8(2) . . ?
C20 C19 H19A 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C19 C20 C21 111.6(2) . . ?
C19 C20 H20A 109.3 . . ?
C21 C20 H20A 109.3 . . ?
C19 C20 H20B 109.3 . . ?
C21 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
C20 C21 C16 109.6(2) . . ?
C20 C21 H21A 109.8 . . ?
C16 C21 H21A 109.8 . . ?
C20 C21 H21B 109.8 . . ?
C16 C21 H21B 109.8 . . ?
H21A C21 H21B 108.2 . . ?
C27 C22 N 112.78(16) . . ?
C27 C22 C23 109.51(18) . . ?
N C22 C23 115.09(17) . . ?
C27 C22 H22A 106.3 . . ?
N C22 H22A 106.3 . . ?
C23 C22 H22A 106.3 . . ?
C24 C23 C22 110.3(2) . . ?
C24 C23 H23A 109.6 . . ?
C22 C23 H23A 109.6 . . ?
C24 C23 H23B 109.6 . . ?
C22 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
C25 C24 C23 110.7(2) . . ?
C25 C24 H24A 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
C24 C25 C26 110.1(2) . . ?
C24 C25 H25A 109.6 . . ?
C26 C25 H25A 109.6 . . ?
C24 C25 H25B 109.6 . . ?
C26 C25 H25B 109.6 . . ?
H25A C25 H25B 108.2 . . ?
C25 C26 C27 112.1(2) . . ?
C25 C26 H26A 109.2 . . ?
C27 C26 H26A 109.2 . . ?
C25 C26 H26B 109.2 . . ?
C27 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C22 C27 C26 110.80(18) . . ?
C22 C27 H27A 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
O2 C28 C29 113.61(17) . . ?
O2 C28 H28A 108.8 . . ?
C29 C28 H28A 108.8 . . ?
O2 C28 H28B 108.8 . . ?
C29 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C34 C29 C30 118.6(2) . . ?
C34 C29 C28 121.69(18) . . ?
C30 C29 C28 119.7(2) . . ?
C31 C30 C29 120.2(3) . . ?
C31 C30 H30A 119.9 . . ?
C29 C30 H30A 119.9 . . ?
C32 C31 C30 121.0(3) . . ?
C32 C31 H31A 119.5 . . ?
C30 C31 H31A 119.5 . . ?
C33 C32 C31 119.4(3) . . ?
C33 C32 H32A 120.3 . . ?
C31 C32 H32A 120.3 . . ?
C32 C33 C34 120.1(3) . . ?
C32 C33 H33A 119.9 . . ?
C34 C33 H33A 119.9 . . ?
C29 C34 C33 120.7(2) . . ?
C29 C34 H34A 119.6 . . ?
C33 C34 H34A 119.6 . . ?
O99 C35 C36 106.5(5) . . ?
O99 C35 H35A 110.4 . . ?
C36 C35 H35A 110.4 . . ?
O99 C35 H35B 110.4 . . ?
C36 C35 H35B 110.4 . . ?
H35A C35 H35B 108.6 . . ?
C35 C36 C37 100.8(5) . . ?
C35 C36 H36A 111.6 . . ?
C37 C36 H36A 111.6 . . ?
C35 C36 H36B 111.6 . . ?
C37 C36 H36B 111.6 . . ?
H36A C36 H36B 109.4 . . ?
C38 C37 C36 102.9(5) . . ?
C38 C37 H37A 111.2 . . ?
C36 C37 H37A 111.2 . . ?
C38 C37 H37B 111.2 . . ?
C36 C37 H37B 111.2 . . ?
H37A C37 H37B 109.1 . . ?
O99 C38 C37 107.8(4) . . ?
O99 C38 H38A 110.1 . . ?
C37 C38 H38A 110.1 . . ?
O99 C38 H38B 110.1 . . ?
C37 C38 H38B 110.1 . . ?
H38A C38 H38B 108.5 . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.052