# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Prof Piotr Sobota'
_publ_contact_author_email       PLAS@WCHUWR.PL

_publ_section_title              
;
Homo and heteroleptic zinc aminophenolates as
initiators for lactide polymerization
;
loop_
_publ_author_name
'Piotr Sobota '
'Jolanta Ejfler'
'Lucjan Jerzykiewicz '
'Krzysztof Mierzwicki '

# Attachment 'szaf100dc_structure_L2-H.cif'

data_aqq
_database_code_depnum_ccdc_archive 'CCDC 689080'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H37 N O'
_chemical_formula_sum            'C22 H37 N O'
_chemical_formula_weight         331.53

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   10.306(4)
_cell_length_b                   10.451(4)
_cell_length_c                   10.594(4)
_cell_angle_alpha                91.410(10)
_cell_angle_beta                 112.250(10)
_cell_angle_gamma                104.860(10)
_cell_volume                     1011.3(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4119
_cell_measurement_theta_min      3
_cell_measurement_theta_max      58

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.089
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             368
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.9872
_exptl_absorpt_correction_T_max  0.9937
_exptl_absorpt_process_details   'Oxford Diffraion software, CrystAlis 1.171'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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  'Kuma KM-4 CCD kappa-axis diffractometer'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15002
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.11
_diffrn_reflns_theta_max         28.06
_reflns_number_total             4855
_reflns_number_gt                3877
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Oxford Diffraion software, CrystAlis 1.171'
_computing_cell_refinement       'Oxford Diffraion software, CrystAlis 1.171'
_computing_data_reduction        'Oxford Diffraion software, CrystAlis 1.171'
_computing_structure_solution    'SHELXTL-NT V5.1, Bruker AXS 1999'
_computing_structure_refinement  'SHELXTL-NT V5.1, Bruker AXS 1999'
_computing_molecular_graphics    'SHELXTL-NT V5.1, Bruker AXS 1999'
_computing_publication_material  'SHELXTL-NT V5.1, Bruker AXS 1999'

_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^)+(0.0539P)^2^+0.1909P] 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         4855
_refine_ls_number_parameters     227
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.1157
_refine_ls_wR_factor_gt          0.1076
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.000
_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
N1 N 0.15150(11) 0.49245(10) 0.29192(10) 0.0158(2) Uani 1 1 d . . .
O1 O 0.37376(10) 0.53396(9) 0.21086(9) 0.0201(2) Uani 1 1 d . . .
HO1 H 0.2853(19) 0.5022(16) 0.2170(17) 0.030 Uiso 1 1 d . . .
C1 C 0.09400(15) 0.60830(13) 0.26442(14) 0.0214(3) Uani 1 1 d . . .
H1A H 0.1731 0.6874 0.2713 0.032 Uiso 1 1 calc R . .
H1B H 0.0541 0.6239 0.3320 0.032 Uiso 1 1 calc R . .
H1C H 0.0164 0.5909 0.1716 0.032 Uiso 1 1 calc R . .
C11 C 0.03977(13) 0.36373(12) 0.27511(12) 0.0157(3) Uani 1 1 d . . .
H11A H 0.0930 0.2941 0.2956 0.019 Uiso 1 1 calc R . .
C12 C -0.03781(14) 0.35703(12) 0.37411(13) 0.0169(3) Uani 1 1 d . . .
H12A H 0.0361 0.3783 0.4702 0.020 Uiso 1 1 calc R . .
H12B H -0.0923 0.4246 0.3578 0.020 Uiso 1 1 calc R . .
C13 C -0.14427(14) 0.21801(13) 0.35441(13) 0.0200(3) Uani 1 1 d . . .
H13A H -0.0887 0.1515 0.3797 0.024 Uiso 1 1 calc R . .
H13B H -0.1963 0.2180 0.4161 0.024 Uiso 1 1 calc R . .
C14 C -0.25558(14) 0.17852(14) 0.20531(14) 0.0225(3) Uani 1 1 d . . .
H14A H -0.3195 0.0866 0.1939 0.027 Uiso 1 1 calc R . .
H14B H -0.3180 0.2396 0.1828 0.027 Uiso 1 1 calc R . .
C15 C -0.17830(15) 0.18502(14) 0.10688(14) 0.0242(3) Uani 1 1 d . . .
H15A H -0.2522 0.1635 0.0108 0.029 Uiso 1 1 calc R . .
H15B H -0.1238 0.1174 0.1235 0.029 Uiso 1 1 calc R . .
C16 C -0.07195(14) 0.32386(14) 0.12609(13) 0.0217(3) Uani 1 1 d . . .
H16A H -0.0201 0.3236 0.0642 0.026 Uiso 1 1 calc R . .
H16B H -0.1276 0.3903 0.1007 0.026 Uiso 1 1 calc R . .
C21 C 0.40926(13) 0.62547(12) 0.43535(13) 0.0153(2) Uani 1 1 d . . .
C22 C 0.45721(13) 0.62480(12) 0.32737(12) 0.0148(2) Uani 1 1 d . . .
C23 C 0.59013(13) 0.71534(12) 0.33889(12) 0.0146(2) Uani 1 1 d . . .
C24 C 0.66798(13) 0.80765(12) 0.45905(12) 0.0143(2) Uani 1 1 d . . .
H24A H 0.7573 0.8698 0.4679 0.017 Uiso 1 1 calc R . .
C25 C 0.62159(13) 0.81347(12) 0.56682(12) 0.0149(2) Uani 1 1 d . . .
C26 C 0.49088(13) 0.71954(12) 0.55165(12) 0.0158(3) Uani 1 1 d . . .
H26A H 0.4569 0.7202 0.6233 0.019 Uiso 1 1 calc R . .
C27 C 0.27450(13) 0.51911(12) 0.42838(12) 0.0164(3) Uani 1 1 d . . .
H27A H 0.3005 0.4352 0.4510 0.020 Uiso 1 1 calc R . .
H27B H 0.2424 0.5477 0.4987 0.020 Uiso 1 1 calc R . .
C28 C 0.64510(13) 0.71291(12) 0.22262(12) 0.0163(3) Uani 1 1 d . . .
C29 C 0.70355(14) 0.91887(12) 0.69575(13) 0.0171(3) Uani 1 1 d . . .
C30 C 0.66079(15) 0.57357(13) 0.19283(14) 0.0221(3) Uani 1 1 d . . .
H30A H 0.5666 0.5059 0.1692 0.033 Uiso 1 1 calc R . .
H30B H 0.7347 0.5542 0.2747 0.033 Uiso 1 1 calc R . .
H30C H 0.6911 0.5722 0.1157 0.033 Uiso 1 1 calc R . .
C31 C 0.53602(15) 0.74720(14) 0.09152(13) 0.0215(3) Uani 1 1 d . . .
H31A H 0.5304 0.8377 0.1091 0.032 Uiso 1 1 calc R . .
H31B H 0.4391 0.6832 0.0654 0.032 Uiso 1 1 calc R . .
H31C H 0.5691 0.7425 0.0166 0.032 Uiso 1 1 calc R . .
C32 C 0.79532(14) 0.81432(14) 0.25940(14) 0.0213(3) Uani 1 1 d . . .
H32A H 0.7886 0.9047 0.2755 0.032 Uiso 1 1 calc R . .
H32B H 0.8265 0.8084 0.1833 0.032 Uiso 1 1 calc R . .
H32C H 0.8668 0.7947 0.3429 0.032 Uiso 1 1 calc R . .
C33 C 0.73760(15) 0.85018(14) 0.82651(13) 0.0230(3) Uani 1 1 d . . .
H33A H 0.8036 0.7967 0.8283 0.034 Uiso 1 1 calc R . .
H33B H 0.6464 0.7920 0.8265 0.034 Uiso 1 1 calc R . .
H33C H 0.7845 0.9182 0.9079 0.034 Uiso 1 1 calc R . .
C34 C 0.60609(15) 1.00809(14) 0.69737(14) 0.0239(3) Uani 1 1 d . . .
H34A H 0.5869 1.0546 0.6159 0.036 Uiso 1 1 calc R . .
H34B H 0.6561 1.0738 0.7807 0.036 Uiso 1 1 calc R . .
H34C H 0.5133 0.9526 0.6965 0.036 Uiso 1 1 calc R . .
C35 C 0.84789(14) 1.00922(13) 0.69838(14) 0.0216(3) Uani 1 1 d . . .
H35A H 0.8276 1.0583 0.6188 0.032 Uiso 1 1 calc R . .
H35B H 0.9108 0.9544 0.6946 0.032 Uiso 1 1 calc R . .
H35C H 0.8975 1.0727 0.7834 0.032 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
N1 0.0129(5) 0.0167(5) 0.0158(5) 0.0027(4) 0.0047(4) 0.0025(4)
O1 0.0168(4) 0.0217(5) 0.0183(5) -0.0040(4) 0.0081(4) -0.0016(4)
C1 0.0201(6) 0.0192(6) 0.0245(7) 0.0071(5) 0.0081(6) 0.0061(5)
C11 0.0149(6) 0.0157(6) 0.0163(6) 0.0011(5) 0.0065(5) 0.0035(5)
C12 0.0162(6) 0.0167(6) 0.0163(6) -0.0006(5) 0.0065(5) 0.0023(5)
C13 0.0173(6) 0.0182(6) 0.0221(7) 0.0012(5) 0.0078(5) 0.0015(5)
C14 0.0171(6) 0.0205(7) 0.0248(7) -0.0004(5) 0.0057(6) 0.0013(5)
C15 0.0193(6) 0.0258(7) 0.0195(7) -0.0064(5) 0.0021(6) 0.0028(6)
C16 0.0193(6) 0.0273(7) 0.0155(6) 0.0006(5) 0.0057(5) 0.0040(5)
C21 0.0133(6) 0.0153(6) 0.0172(6) 0.0029(5) 0.0060(5) 0.0041(5)
C22 0.0158(6) 0.0139(6) 0.0139(6) 0.0006(5) 0.0049(5) 0.0044(5)
C23 0.0154(6) 0.0159(6) 0.0155(6) 0.0045(5) 0.0075(5) 0.0072(5)
C24 0.0118(5) 0.0143(6) 0.0169(6) 0.0028(5) 0.0059(5) 0.0034(5)
C25 0.0148(6) 0.0143(6) 0.0148(6) 0.0015(5) 0.0046(5) 0.0051(5)
C26 0.0166(6) 0.0180(6) 0.0151(6) 0.0027(5) 0.0081(5) 0.0059(5)
C27 0.0142(6) 0.0187(6) 0.0151(6) 0.0023(5) 0.0055(5) 0.0031(5)
C28 0.0157(6) 0.0187(6) 0.0158(6) 0.0023(5) 0.0081(5) 0.0043(5)
C29 0.0171(6) 0.0176(6) 0.0156(6) -0.0004(5) 0.0062(5) 0.0043(5)
C30 0.0233(7) 0.0240(7) 0.0228(7) 0.0004(5) 0.0123(6) 0.0086(6)
C31 0.0205(6) 0.0270(7) 0.0172(6) 0.0053(5) 0.0083(5) 0.0057(5)
C32 0.0190(6) 0.0256(7) 0.0199(6) 0.0016(5) 0.0107(5) 0.0028(5)
C33 0.0255(7) 0.0247(7) 0.0167(6) -0.0002(5) 0.0078(6) 0.0052(6)
C34 0.0227(7) 0.0237(7) 0.0224(7) -0.0054(5) 0.0054(6) 0.0081(6)
C35 0.0203(6) 0.0192(6) 0.0205(6) -0.0028(5) 0.0067(6) 0.0004(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
N1 C1 1.4686(17) . ?
N1 C27 1.4784(16) . ?
N1 C11 1.4851(16) . ?
O1 C22 1.3727(15) . ?
O1 HO1 0.915(18) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C11 C16 1.5286(18) . ?
C11 C12 1.5344(17) . ?
C11 H11A 1.0000 . ?
C12 C13 1.5337(18) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.5278(19) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.5267(19) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.5326(19) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C21 C26 1.3869(18) . ?
C21 C22 1.4080(17) . ?
C21 C27 1.5155(17) . ?
C22 C23 1.4105(17) . ?
C23 C24 1.4015(17) . ?
C23 C28 1.5405(17) . ?
C24 C25 1.4002(17) . ?
C24 H24A 0.9500 . ?
C25 C26 1.3979(17) . ?
C25 C29 1.5387(17) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C32 1.5339(18) . ?
C28 C31 1.5394(18) . ?
C28 C30 1.5437(18) . ?
C29 C35 1.5336(18) . ?
C29 C33 1.5386(19) . ?
C29 C34 1.5399(18) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 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
C1 N1 C27 110.58(10) . . ?
C1 N1 C11 114.73(10) . . ?
C27 N1 C11 111.58(10) . . ?
C22 O1 HO1 104.3(10) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C11 C16 111.37(10) . . ?
N1 C11 C12 115.18(10) . . ?
C16 C11 C12 110.59(11) . . ?
N1 C11 H11A 106.4 . . ?
C16 C11 H11A 106.4 . . ?
C12 C11 H11A 106.4 . . ?
C13 C12 C11 111.23(10) . . ?
C13 C12 H12A 109.4 . . ?
C11 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C14 C13 C12 110.98(11) . . ?
C14 C13 H13A 109.4 . . ?
C12 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C15 C14 C13 110.71(11) . . ?
C15 C14 H14A 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C14 C15 C16 111.36(11) . . ?
C14 C15 H15A 109.4 . . ?
C16 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
C16 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C11 C16 C15 111.01(11) . . ?
C11 C16 H16A 109.4 . . ?
C15 C16 H16A 109.4 . . ?
C11 C16 H16B 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C26 C21 C22 119.52(11) . . ?
C26 C21 C27 120.13(11) . . ?
C22 C21 C27 120.25(11) . . ?
O1 C22 C21 119.23(11) . . ?
O1 C22 C23 120.18(11) . . ?
C21 C22 C23 120.58(11) . . ?
C24 C23 C22 117.21(11) . . ?
C24 C23 C28 121.92(11) . . ?
C22 C23 C28 120.86(11) . . ?
C25 C24 C23 123.70(11) . . ?
C25 C24 H24A 118.2 . . ?
C23 C24 H24A 118.2 . . ?
C26 C25 C24 116.80(11) . . ?
C26 C25 C29 119.52(11) . . ?
C24 C25 C29 123.64(11) . . ?
C21 C26 C25 122.14(11) . . ?
C21 C26 H26A 118.9 . . ?
C25 C26 H26A 118.9 . . ?
N1 C27 C21 113.14(10) . . ?
N1 C27 H27A 109.0 . . ?
C21 C27 H27A 109.0 . . ?
N1 C27 H27B 109.0 . . ?
C21 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
C32 C28 C31 107.90(10) . . ?
C32 C28 C23 112.31(10) . . ?
C31 C28 C23 109.43(10) . . ?
C32 C28 C30 107.16(10) . . ?
C31 C28 C30 109.58(11) . . ?
C23 C28 C30 110.39(10) . . ?
C35 C29 C25 112.39(10) . . ?
C35 C29 C33 108.38(11) . . ?
C25 C29 C33 110.17(11) . . ?
C35 C29 C34 107.90(11) . . ?
C25 C29 C34 108.86(10) . . ?
C33 C29 C34 109.07(11) . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C29 C35 H35A 109.5 . . ?
C29 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C29 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 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
C1 N1 C11 C16 63.84(13) . . . . ?
C27 N1 C11 C16 -169.40(10) . . . . ?
C1 N1 C11 C12 -63.11(14) . . . . ?
C27 N1 C11 C12 63.64(13) . . . . ?
N1 C11 C12 C13 -176.69(10) . . . . ?
C16 C11 C12 C13 55.96(14) . . . . ?
C11 C12 C13 C14 -56.22(14) . . . . ?
C12 C13 C14 C15 56.03(14) . . . . ?
C13 C14 C15 C16 -56.22(15) . . . . ?
N1 C11 C16 C15 174.76(10) . . . . ?
C12 C11 C16 C15 -55.82(14) . . . . ?
C14 C15 C16 C11 56.36(15) . . . . ?
C26 C21 C22 O1 -178.13(11) . . . . ?
C27 C21 C22 O1 5.54(17) . . . . ?
C26 C21 C22 C23 2.51(18) . . . . ?
C27 C21 C22 C23 -173.82(11) . . . . ?
O1 C22 C23 C24 178.38(10) . . . . ?
C21 C22 C23 C24 -2.26(17) . . . . ?
O1 C22 C23 C28 -0.85(17) . . . . ?
C21 C22 C23 C28 178.51(11) . . . . ?
C22 C23 C24 C25 0.56(18) . . . . ?
C28 C23 C24 C25 179.78(11) . . . . ?
C23 C24 C25 C26 0.88(18) . . . . ?
C23 C24 C25 C29 -177.14(11) . . . . ?
C22 C21 C26 C25 -1.01(18) . . . . ?
C27 C21 C26 C25 175.33(11) . . . . ?
C24 C25 C26 C21 -0.65(18) . . . . ?
C29 C25 C26 C21 177.45(11) . . . . ?
C1 N1 C27 C21 -67.86(13) . . . . ?
C11 N1 C27 C21 163.16(10) . . . . ?
C26 C21 C27 N1 139.61(12) . . . . ?
C22 C21 C27 N1 -44.08(15) . . . . ?
C24 C23 C28 C32 3.89(16) . . . . ?
C22 C23 C28 C32 -176.92(11) . . . . ?
C24 C23 C28 C31 -115.92(13) . . . . ?
C22 C23 C28 C31 63.28(15) . . . . ?
C24 C23 C28 C30 123.41(12) . . . . ?
C22 C23 C28 C30 -57.40(15) . . . . ?
C26 C25 C29 C35 177.32(11) . . . . ?
C24 C25 C29 C35 -4.72(17) . . . . ?
C26 C25 C29 C33 56.34(15) . . . . ?
C24 C25 C29 C33 -125.69(12) . . . . ?
C26 C25 C29 C34 -63.21(15) . . . . ?
C24 C25 C29 C34 114.76(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        28.06
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.168
_refine_diff_density_rms         0.041


# Attachment 'je26_structure_2.cif'

data_je26
_database_code_depnum_ccdc_archive 'CCDC 689081'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H72 N2 O2 Zn'
_chemical_formula_sum            'C44 H72 N2 O2 Zn'
_chemical_formula_weight         726.41

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           Monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15

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

_cell_length_a                   16.197(4)
_cell_length_b                   12.066(4)
_cell_length_c                   21.147(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.51(3)
_cell_angle_gamma                90.00
_cell_volume                     4131(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8923
_cell_measurement_theta_min      3
_cell_measurement_theta_max      28

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1584
_exptl_absorpt_coefficient_mu    0.631
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_process_details   
;
CrysAlis CCD. Version 1.171.31 (Oxford Diffraction Ltd., 2006)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S.
Comput. Phys. Commun. (1998). 111, 243.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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  'Kuma KM-4 CCD kappa-axis diffractometer'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 8.3359
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14171
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.83
_diffrn_reflns_theta_max         27.00
_reflns_number_total             4467
_reflns_number_gt                3580
_reflns_threshold_expression     >2sigma(I)

_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^)+(0.0669P)^2^+0.0177P] 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         4467
_refine_ls_number_parameters     229
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.1054
_refine_ls_wR_factor_gt          0.0997
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

_computing_data_collection       
;
CrysAlis CCD. Version 1.171.31 (Oxford Diffraction, 2006)
;
_computing_cell_refinement       
;
CrysAlis RED. Version 1.171.31 Oxford Diffraction, 2006)
;
_computing_data_reduction        
;
CrysAlis RED. Version 1.171.31 (Oxford Diffraction, 2006)
;
_computing_structure_solution    'SHELXTL. Version 6.14 (Bruker, 2003)'
_computing_structure_refinement  'SHELXTL. Version 6.14 (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL. Version 6.14 (Bruker, 2003)'
_computing_publication_material  'SHELXTL. Version 6.14 (Bruker, 2003)'

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 0.5000 0.33751(2) 0.2500 0.01490(11) Uani 1 2 d S . .
O1 O 0.39368(8) 0.27057(10) 0.25586(6) 0.0174(3) Uani 1 1 d . . .
N1 N 0.48600(9) 0.39819(12) 0.15574(7) 0.0156(3) Uani 1 1 d . . .
C1 C 0.54243(11) 0.33533(15) 0.11420(8) 0.0178(4) Uani 1 1 d . . .
H1A H 0.5393 0.3663 0.0714 0.027 Uiso 1 1 calc R . .
H1B H 0.5258 0.2572 0.1129 0.027 Uiso 1 1 calc R . .
H1C H 0.5992 0.3412 0.1310 0.027 Uiso 1 1 calc R . .
C11 C 0.50088(11) 0.52104(15) 0.15285(9) 0.0171(4) Uani 1 1 d . . .
H11A H 0.4631 0.5560 0.1837 0.021 Uiso 1 1 calc R . .
C12 C 0.48256(14) 0.57634(17) 0.08848(10) 0.0281(5) Uani 1 1 d . . .
H12A H 0.5198 0.5456 0.0565 0.034 Uiso 1 1 calc R . .
H12B H 0.4250 0.5601 0.0746 0.034 Uiso 1 1 calc R . .
C13 C 0.49484(15) 0.70178(18) 0.09325(11) 0.0330(5) Uani 1 1 d . . .
H13A H 0.4845 0.7356 0.0511 0.040 Uiso 1 1 calc R . .
H13B H 0.4543 0.7330 0.1226 0.040 Uiso 1 1 calc R . .
C14 C 0.58190(14) 0.73093(17) 0.11675(10) 0.0292(5) Uani 1 1 d . . .
H14A H 0.5865 0.8122 0.1221 0.035 Uiso 1 1 calc R . .
H14B H 0.6221 0.7078 0.0848 0.035 Uiso 1 1 calc R . .
C15 C 0.60290(13) 0.67402(16) 0.17960(10) 0.0253(5) Uani 1 1 d . . .
H15A H 0.6613 0.6891 0.1917 0.030 Uiso 1 1 calc R . .
H15B H 0.5679 0.7050 0.2129 0.030 Uiso 1 1 calc R . .
C16 C 0.58939(12) 0.54923(15) 0.17530(9) 0.0204(4) Uani 1 1 d . . .
H16A H 0.6004 0.5155 0.2174 0.025 Uiso 1 1 calc R . .
H16B H 0.6289 0.5171 0.1455 0.025 Uiso 1 1 calc R . .
C21 C 0.37377(11) 0.25251(16) 0.14439(8) 0.0163(4) Uani 1 1 d . . .
C22 C 0.36927(11) 0.20822(15) 0.20621(8) 0.0153(4) Uani 1 1 d . . .
C23 C 0.33947(10) 0.09915(15) 0.21386(8) 0.0158(4) Uani 1 1 d . . .
C24 C 0.31939(11) 0.03725(15) 0.15946(9) 0.0168(4) Uani 1 1 d . . .
H24A H 0.2998 -0.0363 0.1647 0.020 Uiso 1 1 calc R . .
C25 C 0.32663(11) 0.07816(16) 0.09783(8) 0.0172(4) Uani 1 1 d . . .
C26 C 0.35311(11) 0.18722(15) 0.09203(8) 0.0171(4) Uani 1 1 d . . .
H26A H 0.3573 0.2182 0.0510 0.021 Uiso 1 1 calc R . .
C27 C 0.39802(11) 0.37213(16) 0.13578(9) 0.0175(4) Uani 1 1 d . . .
H27A H 0.3606 0.4192 0.1605 0.021 Uiso 1 1 calc R . .
H27B H 0.3899 0.3920 0.0906 0.021 Uiso 1 1 calc R . .
C28 C 0.33058(11) 0.04922(15) 0.28039(9) 0.0181(4) Uani 1 1 d . . .
C29 C 0.31054(11) 0.00518(16) 0.03919(9) 0.0195(4) Uani 1 1 d . . .
C30 C 0.41636(12) 0.04142(17) 0.31406(9) 0.0230(4) Uani 1 1 d . . .
H30A H 0.4097 0.0173 0.3579 0.035 Uiso 1 1 calc R . .
H30B H 0.4431 0.1143 0.3137 0.035 Uiso 1 1 calc R . .
H30C H 0.4506 -0.0123 0.2919 0.035 Uiso 1 1 calc R . .
C31 C 0.27250(12) 0.12257(17) 0.31905(9) 0.0231(4) Uani 1 1 d . . .
H31A H 0.2169 0.1209 0.2997 0.035 Uiso 1 1 calc R . .
H31B H 0.2931 0.1989 0.3196 0.035 Uiso 1 1 calc R . .
H31C H 0.2706 0.0945 0.3625 0.035 Uiso 1 1 calc R . .
C32 C 0.29479(12) -0.06810(17) 0.27817(9) 0.0228(4) Uani 1 1 d . . .
H32A H 0.2415 -0.0672 0.2552 0.034 Uiso 1 1 calc R . .
H32B H 0.2871 -0.0948 0.3214 0.034 Uiso 1 1 calc R . .
H32C H 0.3329 -0.1174 0.2565 0.034 Uiso 1 1 calc R . .
C33 C 0.39251(14) -0.0130(2) 0.00664(10) 0.0338(5) Uani 1 1 d . . .
H33A H 0.3839 -0.0622 -0.0298 0.051 Uiso 1 1 calc R . .
H33B H 0.4323 -0.0467 0.0366 0.051 Uiso 1 1 calc R . .
H33C H 0.4140 0.0584 -0.0077 0.051 Uiso 1 1 calc R . .
C34 C 0.24939(15) 0.0616(2) -0.00639(11) 0.0378(6) Uani 1 1 d . . .
H34A H 0.2428 0.0168 -0.0449 0.057 Uiso 1 1 calc R . .
H34B H 0.2702 0.1352 -0.0174 0.057 Uiso 1 1 calc R . .
H34C H 0.1959 0.0690 0.0138 0.057 Uiso 1 1 calc R . .
C35 C 0.27680(15) -0.1100(2) 0.05571(10) 0.0362(6) Uani 1 1 d . . .
H35A H 0.2653 -0.1517 0.0167 0.054 Uiso 1 1 calc R . .
H35B H 0.2258 -0.1018 0.0792 0.054 Uiso 1 1 calc R . .
H35C H 0.3178 -0.1500 0.0818 0.054 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 0.01628(16) 0.01528(17) 0.01295(17) 0.000 -0.00306(11) 0.000
O1 0.0190(6) 0.0194(7) 0.0138(6) -0.0024(5) -0.0006(5) -0.0044(5)
N1 0.0154(7) 0.0147(8) 0.0163(8) 0.0002(6) -0.0031(6) -0.0014(6)
C1 0.0189(9) 0.0192(9) 0.0154(9) 0.0015(7) 0.0011(7) 0.0001(8)
C11 0.0206(9) 0.0142(9) 0.0162(9) 0.0005(7) -0.0039(7) -0.0008(7)
C12 0.0362(12) 0.0218(11) 0.0254(11) 0.0089(8) -0.0133(9) -0.0098(9)
C13 0.0441(14) 0.0196(10) 0.0345(12) 0.0092(9) -0.0144(11) -0.0060(10)
C14 0.0383(12) 0.0173(10) 0.0318(12) 0.0028(9) -0.0036(10) -0.0078(9)
C15 0.0283(11) 0.0211(11) 0.0262(11) -0.0005(8) -0.0060(9) -0.0058(9)
C16 0.0213(10) 0.0164(10) 0.0232(10) 0.0017(8) -0.0058(8) -0.0022(8)
C21 0.0133(8) 0.0187(9) 0.0169(9) 0.0021(7) -0.0030(7) -0.0020(7)
C22 0.0128(8) 0.0184(9) 0.0147(9) -0.0010(7) -0.0018(7) -0.0014(7)
C23 0.0124(8) 0.0196(10) 0.0153(9) 0.0016(7) -0.0008(7) -0.0003(7)
C24 0.0144(8) 0.0163(9) 0.0198(9) 0.0013(7) 0.0007(7) -0.0031(7)
C25 0.0133(8) 0.0221(10) 0.0162(9) -0.0032(8) -0.0009(7) -0.0018(7)
C26 0.0163(9) 0.0232(10) 0.0118(9) 0.0025(7) -0.0005(7) -0.0017(8)
C27 0.0160(9) 0.0197(9) 0.0165(9) 0.0032(7) -0.0049(7) -0.0012(7)
C28 0.0178(9) 0.0199(10) 0.0164(9) 0.0031(7) -0.0009(7) -0.0018(8)
C29 0.0210(9) 0.0220(10) 0.0155(9) -0.0051(8) -0.0009(7) -0.0016(8)
C30 0.0216(10) 0.0273(11) 0.0199(10) 0.0058(8) -0.0039(8) -0.0014(8)
C31 0.0264(10) 0.0258(10) 0.0174(10) 0.0036(8) 0.0046(8) -0.0001(9)
C32 0.0237(10) 0.0227(10) 0.0219(10) 0.0063(8) -0.0002(8) -0.0029(8)
C33 0.0343(12) 0.0380(13) 0.0294(12) -0.0062(10) 0.0038(10) 0.0038(11)
C34 0.0425(14) 0.0405(13) 0.0297(12) -0.0137(10) -0.0148(10) 0.0100(11)
C35 0.0439(14) 0.0340(13) 0.0307(12) -0.0105(10) 0.0022(10) -0.0120(11)

_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 O1 1.9091(13) 2_655 ?
Zn1 O1 1.9091(13) . ?
Zn1 N1 2.1298(16) 2_655 ?
Zn1 N1 2.1300(16) . ?
O1 C22 1.343(2) . ?
N1 C1 1.492(2) . ?
N1 C11 1.503(2) . ?
N1 C27 1.509(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C11 C16 1.536(3) . ?
C11 C12 1.538(3) . ?
C11 H11A 1.0000 . ?
C12 C13 1.530(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.524(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.526(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.524(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C21 C26 1.392(3) . ?
C21 C22 1.416(3) . ?
C21 C27 1.508(3) . ?
C22 C23 1.412(3) . ?
C23 C24 1.403(3) . ?
C23 C28 1.541(2) . ?
C24 C25 1.402(3) . ?
C24 H24A 0.9500 . ?
C25 C26 1.391(3) . ?
C25 C29 1.538(2) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C32 1.530(3) . ?
C28 C31 1.542(3) . ?
C28 C30 1.547(3) . ?
C29 C34 1.524(3) . ?
C29 C33 1.527(3) . ?
C29 C35 1.537(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 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
O1 Zn1 O1 129.94(8) 2_655 . ?
O1 Zn1 N1 97.60(6) 2_655 2_655 ?
O1 Zn1 N1 99.13(6) . 2_655 ?
O1 Zn1 N1 99.13(6) 2_655 . ?
O1 Zn1 N1 97.60(6) . . ?
N1 Zn1 N1 139.79(8) 2_655 . ?
C22 O1 Zn1 115.71(11) . . ?
C1 N1 C11 112.09(14) . . ?
C1 N1 C27 108.55(14) . . ?
C11 N1 C27 110.21(14) . . ?
C1 N1 Zn1 108.94(11) . . ?
C11 N1 Zn1 111.33(10) . . ?
C27 N1 Zn1 105.47(11) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C11 C16 110.80(14) . . ?
N1 C11 C12 115.87(15) . . ?
C16 C11 C12 109.52(16) . . ?
N1 C11 H11A 106.7 . . ?
C16 C11 H11A 106.7 . . ?
C12 C11 H11A 106.7 . . ?
C13 C12 C11 110.44(16) . . ?
C13 C12 H12A 109.6 . . ?
C11 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C14 C13 C12 111.56(18) . . ?
C14 C13 H13A 109.3 . . ?
C12 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
C13 C14 C15 111.30(17) . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C15 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C16 C15 C14 111.35(16) . . ?
C16 C15 H15A 109.4 . . ?
C14 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C15 C16 C11 111.63(16) . . ?
C15 C16 H16A 109.3 . . ?
C11 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
C11 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C26 C21 C22 120.23(17) . . ?
C26 C21 C27 120.22(16) . . ?
C22 C21 C27 119.51(16) . . ?
O1 C22 C23 121.80(16) . . ?
O1 C22 C21 119.29(16) . . ?
C23 C22 C21 118.91(16) . . ?
C24 C23 C22 118.35(16) . . ?
C24 C23 C28 121.02(16) . . ?
C22 C23 C28 120.62(16) . . ?
C25 C24 C23 123.50(17) . . ?
C25 C24 H24A 118.3 . . ?
C23 C24 H24A 118.3 . . ?
C26 C25 C24 116.67(16) . . ?
C26 C25 C29 121.14(16) . . ?
C24 C25 C29 122.13(17) . . ?
C25 C26 C21 122.25(17) . . ?
C25 C26 H26A 118.9 . . ?
C21 C26 H26A 118.9 . . ?
C21 C27 N1 114.38(15) . . ?
C21 C27 H27A 108.7 . . ?
N1 C27 H27A 108.7 . . ?
C21 C27 H27B 108.7 . . ?
N1 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
C32 C28 C23 112.23(16) . . ?
C32 C28 C31 108.14(16) . . ?
C23 C28 C31 109.44(15) . . ?
C32 C28 C30 107.02(15) . . ?
C23 C28 C30 109.85(15) . . ?
C31 C28 C30 110.11(16) . . ?
C34 C29 C33 109.70(18) . . ?
C34 C29 C35 108.58(18) . . ?
C33 C29 C35 106.94(18) . . ?
C34 C29 C25 110.35(16) . . ?
C33 C29 C25 108.35(15) . . ?
C35 C29 C25 112.85(16) . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C29 C35 H35A 109.5 . . ?
C29 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C29 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 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
O1 Zn1 O1 C22 -62.51(11) 2_655 . . . ?
N1 Zn1 O1 C22 -170.53(12) 2_655 . . . ?
N1 Zn1 O1 C22 46.17(13) . . . . ?
O1 Zn1 N1 C1 20.85(12) 2_655 . . . ?
O1 Zn1 N1 C1 -111.78(11) . . . . ?
N1 Zn1 N1 C1 134.28(11) 2_655 . . . ?
O1 Zn1 N1 C11 -103.26(11) 2_655 . . . ?
O1 Zn1 N1 C11 124.10(11) . . . . ?
N1 Zn1 N1 C11 10.16(10) 2_655 . . . ?
O1 Zn1 N1 C27 137.21(11) 2_655 . . . ?
O1 Zn1 N1 C27 4.57(11) . . . . ?
N1 Zn1 N1 C27 -109.37(11) 2_655 . . . ?
C1 N1 C11 C16 -60.98(19) . . . . ?
C27 N1 C11 C16 178.01(15) . . . . ?
Zn1 N1 C11 C16 61.34(17) . . . . ?
C1 N1 C11 C12 64.6(2) . . . . ?
C27 N1 C11 C12 -56.4(2) . . . . ?
Zn1 N1 C11 C12 -173.11(14) . . . . ?
N1 C11 C12 C13 176.33(17) . . . . ?
C16 C11 C12 C13 -57.5(2) . . . . ?
C11 C12 C13 C14 57.2(3) . . . . ?
C12 C13 C14 C15 -55.1(3) . . . . ?
C13 C14 C15 C16 54.0(2) . . . . ?
C14 C15 C16 C11 -55.7(2) . . . . ?
N1 C11 C16 C15 -173.78(16) . . . . ?
C12 C11 C16 C15 57.2(2) . . . . ?
Zn1 O1 C22 C23 129.26(15) . . . . ?
Zn1 O1 C22 C21 -50.45(19) . . . . ?
C26 C21 C22 O1 176.44(16) . . . . ?
C27 C21 C22 O1 -5.8(2) . . . . ?
C26 C21 C22 C23 -3.3(3) . . . . ?
C27 C21 C22 C23 174.45(16) . . . . ?
O1 C22 C23 C24 -176.60(16) . . . . ?
C21 C22 C23 C24 3.1(3) . . . . ?
O1 C22 C23 C28 2.5(3) . . . . ?
C21 C22 C23 C28 -177.77(16) . . . . ?
C22 C23 C24 C25 -0.6(3) . . . . ?
C28 C23 C24 C25 -179.68(16) . . . . ?
C23 C24 C25 C26 -1.8(3) . . . . ?
C23 C24 C25 C29 175.13(16) . . . . ?
C24 C25 C26 C21 1.7(3) . . . . ?
C29 C25 C26 C21 -175.30(16) . . . . ?
C22 C21 C26 C25 0.8(3) . . . . ?
C27 C21 C26 C25 -176.89(17) . . . . ?
C26 C21 C27 N1 -115.44(18) . . . . ?
C22 C21 C27 N1 66.8(2) . . . . ?
C1 N1 C27 C21 63.80(19) . . . . ?
C11 N1 C27 C21 -173.09(14) . . . . ?
Zn1 N1 C27 C21 -52.82(17) . . . . ?
C24 C23 C28 C32 -2.7(2) . . . . ?
C22 C23 C28 C32 178.19(16) . . . . ?
C24 C23 C28 C31 -122.78(19) . . . . ?
C22 C23 C28 C31 58.1(2) . . . . ?
C24 C23 C28 C30 116.22(19) . . . . ?
C22 C23 C28 C30 -62.9(2) . . . . ?
C26 C25 C29 C34 -54.9(2) . . . . ?
C24 C25 C29 C34 128.2(2) . . . . ?
C26 C25 C29 C33 65.2(2) . . . . ?
C24 C25 C29 C33 -111.6(2) . . . . ?
C26 C25 C29 C35 -176.58(18) . . . . ?
C24 C25 C29 C35 6.6(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.067