# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Hongjie Zhang'
_publ_contact_author_email       HONGJIE@CIAC.JL.CN

_publ_section_title              
;
An unusual 3D polycatenane motif generated by the
2D ? 2D parallel ? 3D parallel interpenetration of (4,4) sheets
;
loop_
_publ_author_name
'Hongjie Zhang.'
'Stuart R Batten'
'Xianmin Guo.'
'Huadong Guo.'
'Dong-Fang Qiu.'

# Attachment 'a.cif'

data_a
_database_code_depnum_ccdc_archive 'CCDC 709569'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C30 H26 N2 O4 Zn'
_chemical_formula_sum            'C30 H26 N2 O4 Zn'
_chemical_formula_weight         543.90

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           orthorhombic
_symmetry_space_group_name_H-M   Fdd2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/4, y+1/4, z+1/4'
'x+1/4, -y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/4, y+3/4, z+3/4'
'x+1/4, -y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+3/4, y+1/4, z+3/4'
'x+3/4, -y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+3/4, y+3/4, z+1/4'
'x+3/4, -y+3/4, z+1/4'

_cell_length_a                   16.7937(6)
_cell_length_b                   37.6395(14)
_cell_length_c                   16.0278(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     10131.3(6)
_cell_formula_units_Z            16
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4526
_cell_measurement_theta_min      1.61
_cell_measurement_theta_max      26.02

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4512
_exptl_absorpt_coefficient_mu    1.009
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            13819
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         26.02
_reflns_number_total             4526
_reflns_number_gt                3897
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  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^)+(0.0385P)^2^+0.0000P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.011(9)
_refine_ls_number_reflns         4526
_refine_ls_number_parameters     334
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.0756
_refine_ls_wR_factor_gt          0.0719
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_restrained_S_all      0.981
_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
C1 C -0.05363(17) 0.14948(8) 1.35069(18) 0.0369(7) Uani 1 1 d . . .
H1 H -0.0917 0.1664 1.3365 0.044 Uiso 1 1 calc R . .
C2 C 0.01741(18) 0.14759(8) 1.30600(18) 0.0372(7) Uani 1 1 d . . .
C3 C 0.07343(18) 0.12192(8) 1.32793(19) 0.0390(7) Uani 1 1 d . . .
H3 H 0.1209 0.1206 1.2981 0.047 Uiso 1 1 calc R . .
C4 C 0.06041(17) 0.09855(8) 1.3925(2) 0.0391(7) Uani 1 1 d . . .
H4 H 0.0986 0.0816 1.4062 0.047 Uiso 1 1 calc R . .
C5 C -0.00584(19) 0.05425(8) 1.5579(2) 0.0418(8) Uani 1 1 d . . .
H5 H 0.0408 0.0431 1.5408 0.050 Uiso 1 1 calc R . .
C6 C -0.0432(2) 0.04431(7) 1.6311(3) 0.0467(7) Uani 1 1 d . . .
H6 H -0.0211 0.0263 1.6633 0.056 Uiso 1 1 calc R . .
C7 C -0.11321(18) 0.06058(8) 1.65798(19) 0.0414(7) Uani 1 1 d . . .
C8 C -0.14830(18) 0.08641(8) 1.60869(18) 0.0398(7) Uani 1 1 d . . .
H8 H -0.1961 0.0967 1.6250 0.048 Uiso 1 1 calc R . .
C9 C -0.13883(17) 0.12486(8) 1.47447(18) 0.0368(7) Uani 1 1 d . . .
C10 C -0.11228(17) 0.09683(8) 1.53535(17) 0.0366(7) Uani 1 1 d . . .
C11 C -0.03958(17) 0.08141(7) 1.51049(19) 0.0375(7) Uani 1 1 d . . .
C12 C -0.01070(18) 0.10055(7) 1.43696(18) 0.0360(7) Uani 1 1 d . . .
C13 C -0.06765(17) 0.12651(7) 1.41573(18) 0.0353(7) Uani 1 1 d . . .
C14 C -0.1520(2) 0.16069(8) 1.5172(2) 0.0454(8) Uani 1 1 d . . .
H14A H -0.1688 0.1779 1.4766 0.068 Uiso 1 1 calc R . .
H14B H -0.1031 0.1684 1.5426 0.068 Uiso 1 1 calc R . .
H14C H -0.1923 0.1583 1.5593 0.068 Uiso 1 1 calc R . .
C15 C -0.21396(17) 0.11258(9) 1.4277(2) 0.0433(8) Uani 1 1 d . . .
H15A H -0.2300 0.1306 1.3889 0.065 Uiso 1 1 calc R . .
H15B H -0.2561 0.1084 1.4669 0.065 Uiso 1 1 calc R . .
H15C H -0.2026 0.0910 1.3980 0.065 Uiso 1 1 calc R . .
C16 C 0.0347(2) 0.17404(8) 1.2389(2) 0.0389(7) Uani 1 1 d . . .
C17 C 0.0994(2) 0.19906(8) 0.9909(2) 0.0457(8) Uani 1 1 d . . .
C18 C -0.10638(18) 0.25954(8) 1.1187(2) 0.0409(7) Uani 1 1 d . . .
H18 H -0.1104 0.2523 1.1740 0.049 Uiso 1 1 calc R . .
C19 C -0.17055(19) 0.27625(8) 1.08271(18) 0.0388(7) Uani 1 1 d . . .
H19 H -0.2158 0.2807 1.1145 0.047 Uiso 1 1 calc R . .
C20 C -0.16881(17) 0.28651(7) 1.00056(19) 0.0341(6) Uani 1 1 d . . .
C21 C -0.09736(19) 0.28182(9) 0.9601(2) 0.0494(9) Uani 1 1 d . . .
H21 H -0.0913 0.2898 0.9055 0.059 Uiso 1 1 calc R . .
C22 C -0.0350(2) 0.26550(10) 0.9999(2) 0.0513(8) Uani 1 1 d . . .
H22 H 0.0126 0.2628 0.9709 0.062 Uiso 1 1 calc R . .
C23 C 0.25830(18) 0.30061(8) 1.45625(19) 0.0387(7) Uani 1 1 d . . .
H23A H 0.2353 0.2815 1.4236 0.046 Uiso 1 1 calc R . .
H23B H 0.2193 0.3075 1.4979 0.046 Uiso 1 1 calc R . .
C24 C 0.27252(17) 0.33196(7) 1.39924(18) 0.0373(7) Uani 1 1 d . . .
H24A H 0.3117 0.3254 1.3575 0.045 Uiso 1 1 calc R . .
H24B H 0.2944 0.3514 1.4317 0.045 Uiso 1 1 calc R . .
C25 C 0.19734(18) 0.34464(8) 1.35544(18) 0.0398(7) Uani 1 1 d . . .
H25A H 0.1585 0.3519 1.3969 0.048 Uiso 1 1 calc R . .
H25B H 0.2098 0.3652 1.3213 0.048 Uiso 1 1 calc R . .
C26 C 0.06528(18) 0.27111(9) 1.2738(2) 0.0425(8) Uani 1 1 d . . .
H26 H 0.0190 0.2594 1.2900 0.051 Uiso 1 1 calc R . .
C27 C 0.09355(18) 0.29816(9) 1.3239(2) 0.0432(7) Uani 1 1 d . . .
H27 H 0.0667 0.3043 1.3725 0.052 Uiso 1 1 calc R . .
C28 C 0.16198(17) 0.31589(8) 1.30116(18) 0.0342(7) Uani 1 1 d . . .
C29 C 0.19953(17) 0.30531(8) 1.22888(19) 0.0375(7) Uani 1 1 d . . .
H29 H 0.2463 0.3164 1.2119 0.045 Uiso 1 1 calc R . .
C30 C 0.16711(18) 0.27813(7) 1.18164(18) 0.0356(7) Uani 1 1 d . . .
H30 H 0.1927 0.2716 1.1325 0.043 Uiso 1 1 calc R . .
N1 N -0.03895(14) 0.25322(7) 1.07822(16) 0.0380(6) Uani 1 1 d . . .
N2 N 0.10106(14) 0.26092(6) 1.20318(15) 0.0353(6) Uani 1 1 d . . .
O1 O 0.10162(13) 0.17492(6) 1.20488(13) 0.0470(5) Uani 1 1 d . . .
O2 O -0.01968(12) 0.19599(5) 1.21807(14) 0.0447(5) Uani 1 1 d . . .
O3 O 0.03681(15) 0.18449(6) 1.01327(15) 0.0531(6) Uani 1 1 d . . .
O4 O 0.13426(15) 0.22256(6) 1.03506(14) 0.0543(6) Uani 1 1 d . . .
Zn1 Zn 0.05174(2) 0.221227(9) 1.12905(2) 0.03858(11) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0371(17) 0.0338(16) 0.0398(17) -0.0005(13) -0.0152(13) 0.0021(12)
C2 0.0420(17) 0.0319(16) 0.0378(17) -0.0046(13) -0.0129(13) -0.0050(13)
C3 0.0407(17) 0.0343(17) 0.0420(18) -0.0066(14) -0.0061(14) -0.0051(13)
C4 0.0392(16) 0.0308(15) 0.0475(19) -0.0038(14) -0.0150(15) 0.0014(11)
C5 0.0457(19) 0.0298(17) 0.050(2) -0.0010(14) -0.0159(15) 0.0013(13)
C6 0.062(2) 0.0268(14) 0.0513(18) 0.0107(18) -0.0220(18) -0.0078(14)
C7 0.0487(18) 0.0356(17) 0.0399(18) 0.0021(13) -0.0139(14) -0.0095(14)
C8 0.0398(17) 0.0370(16) 0.0425(19) 0.0037(13) -0.0129(14) -0.0064(13)
C9 0.0405(17) 0.0346(16) 0.0352(17) 0.0037(13) -0.0091(13) 0.0019(12)
C10 0.0389(17) 0.0363(17) 0.0347(17) -0.0028(13) -0.0136(13) -0.0052(13)
C11 0.0441(18) 0.0286(15) 0.0397(17) -0.0011(13) -0.0175(14) -0.0050(12)
C12 0.0432(18) 0.0283(15) 0.0367(16) -0.0025(13) -0.0152(13) -0.0045(12)
C13 0.0402(17) 0.0306(15) 0.0352(16) -0.0005(13) -0.0146(13) -0.0014(12)
C14 0.053(2) 0.0403(18) 0.0424(19) 0.0028(15) -0.0053(15) 0.0046(14)
C15 0.0387(17) 0.0456(19) 0.0455(18) 0.0086(15) -0.0149(14) -0.0012(14)
C16 0.0435(19) 0.0376(18) 0.0355(18) -0.0033(14) -0.0112(15) -0.0109(14)
C17 0.059(2) 0.0347(18) 0.0434(19) -0.0082(15) -0.0152(17) 0.0141(16)
C18 0.0532(19) 0.0411(16) 0.0284(16) -0.0017(14) -0.0051(15) 0.0021(14)
C19 0.0418(17) 0.0412(18) 0.0335(17) 0.0009(13) 0.0022(13) 0.0061(13)
C20 0.0391(17) 0.0278(15) 0.0353(16) -0.0045(12) -0.0032(13) 0.0016(12)
C21 0.049(2) 0.058(2) 0.0414(19) 0.0149(16) 0.0032(16) 0.0109(16)
C22 0.0433(19) 0.061(2) 0.050(2) 0.0113(18) 0.0108(15) 0.0090(15)
C23 0.0373(17) 0.0390(18) 0.0397(18) -0.0043(14) -0.0036(14) 0.0022(13)
C24 0.0446(17) 0.0300(15) 0.0373(19) -0.0043(12) -0.0064(13) -0.0005(12)
C25 0.0464(17) 0.0316(15) 0.0414(19) -0.0026(13) -0.0079(14) 0.0037(13)
C26 0.0354(18) 0.052(2) 0.0404(19) -0.0006(15) -0.0046(14) -0.0049(14)
C27 0.0361(17) 0.052(2) 0.0409(18) -0.0064(15) -0.0026(14) 0.0069(14)
C28 0.0351(16) 0.0319(16) 0.0356(16) 0.0012(12) -0.0106(13) 0.0072(12)
C29 0.0359(16) 0.0355(16) 0.0413(18) 0.0018(13) -0.0070(13) -0.0021(12)
C30 0.0402(17) 0.0332(16) 0.0334(16) -0.0006(13) -0.0039(13) 0.0033(13)
N1 0.0396(15) 0.0368(14) 0.0376(14) 0.0014(11) -0.0100(12) -0.0024(11)
N2 0.0347(13) 0.0350(14) 0.0361(14) 0.0012(11) -0.0109(11) 0.0003(11)
O1 0.0522(14) 0.0455(13) 0.0433(13) 0.0022(10) -0.0064(11) -0.0081(10)
O2 0.0427(13) 0.0406(13) 0.0509(14) 0.0102(11) -0.0135(10) -0.0073(10)
O3 0.0673(17) 0.0473(15) 0.0447(14) -0.0053(11) -0.0066(12) 0.0066(12)
O4 0.0653(16) 0.0506(15) 0.0470(14) -0.0143(11) -0.0135(12) 0.0099(11)
Zn1 0.03930(18) 0.03435(18) 0.04208(19) 0.00051(17) -0.01101(15) -0.00384(15)

_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
C1 C13 1.375(4) . ?
C1 C2 1.393(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.393(4) . ?
C2 C16 1.494(4) . ?
C3 C4 1.375(4) . ?
C3 H3 0.9300 . ?
C4 C12 1.393(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(5) . ?
C5 C11 1.394(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.393(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.384(4) . ?
C7 C17 1.514(4) 12_455 ?
C8 C10 1.379(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.505(4) . ?
C9 C13 1.523(4) . ?
C9 C14 1.529(4) . ?
C9 C15 1.539(4) . ?
C10 C11 1.409(4) . ?
C11 C12 1.464(4) . ?
C12 C13 1.409(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 O1 1.250(4) . ?
C16 O2 1.276(4) . ?
C16 Zn1 2.518(3) . ?
C17 O3 1.238(4) . ?
C17 O4 1.276(4) . ?
C17 C7 1.514(4) 4_554 ?
C17 Zn1 2.498(3) . ?
C18 N1 1.327(4) . ?
C18 C19 1.375(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.372(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.375(4) . ?
C20 C23 1.512(4) 9_454 ?
C21 C22 1.372(5) . ?
C21 H21 0.9300 . ?
C22 N1 1.340(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.511(4) . ?
C23 C20 1.512(4) 9 ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.521(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C28 1.510(4) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 N2 1.338(4) . ?
C26 C27 1.381(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.378(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.378(4) . ?
C29 C30 1.384(4) . ?
C29 H29 0.9300 . ?
C30 N2 1.330(4) . ?
C30 H30 0.9300 . ?
N1 Zn1 2.106(2) . ?
N2 Zn1 2.081(2) . ?
O1 Zn1 2.284(2) . ?
O2 Zn1 2.092(2) . ?
O3 Zn1 2.328(2) . ?
O4 Zn1 2.048(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
C13 C1 C2 120.3(3) . . ?
C13 C1 H1 119.9 . . ?
C2 C1 H1 119.9 . . ?
C1 C2 C3 118.9(3) . . ?
C1 C2 C16 120.1(3) . . ?
C3 C2 C16 120.8(3) . . ?
C4 C3 C2 121.7(3) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C12 119.1(3) . . ?
C3 C4 H4 120.4 . . ?
C12 C4 H4 120.4 . . ?
C6 C5 C11 118.5(3) . . ?
C6 C5 H5 120.8 . . ?
C11 C5 H5 120.8 . . ?
C5 C6 C7 121.8(3) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C8 C7 C6 119.4(3) . . ?
C8 C7 C17 119.5(3) . 12_455 ?
C6 C7 C17 121.1(3) . 12_455 ?
C7 C8 C10 120.0(3) . . ?
C7 C8 H8 120.0 . . ?
C10 C8 H8 120.0 . . ?
C10 C9 C13 101.4(2) . . ?
C10 C9 C14 111.8(2) . . ?
C13 C9 C14 110.8(2) . . ?
C10 C9 C15 110.4(2) . . ?
C13 C9 C15 110.8(2) . . ?
C14 C9 C15 111.4(2) . . ?
C8 C10 C11 120.3(3) . . ?
C8 C10 C9 128.5(3) . . ?
C11 C10 C9 111.2(3) . . ?
C5 C11 C10 120.0(3) . . ?
C5 C11 C12 131.7(3) . . ?
C10 C11 C12 108.2(3) . . ?
C4 C12 C13 119.7(3) . . ?
C4 C12 C11 132.0(3) . . ?
C13 C12 C11 108.1(3) . . ?
C1 C13 C12 120.2(3) . . ?
C1 C13 C9 129.0(3) . . ?
C12 C13 C9 110.8(3) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C15 H15A 109.5 . . ?
C9 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C9 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O1 C16 O2 120.8(3) . . ?
O1 C16 C2 120.4(3) . . ?
O2 C16 C2 118.8(3) . . ?
O1 C16 Zn1 64.77(17) . . ?
O2 C16 Zn1 56.03(16) . . ?
C2 C16 Zn1 174.8(2) . . ?
O3 C17 O4 122.4(3) . . ?
O3 C17 C7 120.0(3) . 4_554 ?
O4 C17 C7 117.5(3) . 4_554 ?
O3 C17 Zn1 67.63(18) . . ?
O4 C17 Zn1 54.79(17) . . ?
C7 C17 Zn1 172.3(3) 4_554 . ?
N1 C18 C19 123.1(3) . . ?
N1 C18 H18 118.5 . . ?
C19 C18 H18 118.5 . . ?
C20 C19 C18 121.0(3) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 115.8(3) . . ?
C19 C20 C23 122.2(3) . 9_454 ?
C21 C20 C23 122.0(3) . 9_454 ?
C22 C21 C20 120.3(3) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
N1 C22 C21 123.5(3) . . ?
N1 C22 H22 118.3 . . ?
C21 C22 H22 118.3 . . ?
C24 C23 C20 115.5(2) . 9 ?
C24 C23 H23A 108.4 . . ?
C20 C23 H23A 108.4 9 . ?
C24 C23 H23B 108.4 . . ?
C20 C23 H23B 108.4 9 . ?
H23A C23 H23B 107.5 . . ?
C23 C24 C25 113.1(2) . . ?
C23 C24 H24A 109.0 . . ?
C25 C24 H24A 109.0 . . ?
C23 C24 H24B 109.0 . . ?
C25 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C28 C25 C24 111.6(2) . . ?
C28 C25 H25A 109.3 . . ?
C24 C25 H25A 109.3 . . ?
C28 C25 H25B 109.3 . . ?
C24 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
N2 C26 C27 123.3(3) . . ?
N2 C26 H26 118.3 . . ?
C27 C26 H26 118.3 . . ?
C26 C27 C28 119.3(3) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C29 C28 C27 117.7(3) . . ?
C29 C28 C25 120.8(3) . . ?
C27 C28 C25 121.5(3) . . ?
C28 C29 C30 119.6(3) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
N2 C30 C29 123.1(3) . . ?
N2 C30 H30 118.5 . . ?
C29 C30 H30 118.5 . . ?
C18 N1 C22 116.1(3) . . ?
C18 N1 Zn1 122.1(2) . . ?
C22 N1 Zn1 121.6(2) . . ?
C30 N2 C26 117.0(3) . . ?
C30 N2 Zn1 122.2(2) . . ?
C26 N2 Zn1 120.7(2) . . ?
C16 O1 Zn1 85.56(18) . . ?
C16 O2 Zn1 93.6(2) . . ?
C17 O3 Zn1 82.91(18) . . ?
C17 O4 Zn1 94.6(2) . . ?
O4 Zn1 N2 97.65(9) . . ?
O4 Zn1 O2 154.28(9) . . ?
N2 Zn1 O2 99.48(9) . . ?
O4 Zn1 N1 101.01(10) . . ?
N2 Zn1 N1 95.64(9) . . ?
O2 Zn1 N1 96.25(9) . . ?
O4 Zn1 O1 99.32(9) . . ?
N2 Zn1 O1 95.63(8) . . ?
O2 Zn1 O1 60.05(8) . . ?
N1 Zn1 O1 155.17(9) . . ?
O4 Zn1 O3 60.06(9) . . ?
N2 Zn1 O3 157.60(10) . . ?
O2 Zn1 O3 102.25(9) . . ?
N1 Zn1 O3 87.33(9) . . ?
O1 Zn1 O3 90.59(8) . . ?
O4 Zn1 C17 30.60(10) . . ?
N2 Zn1 C17 128.21(11) . . ?
O2 Zn1 C17 129.53(10) . . ?
N1 Zn1 C17 94.57(10) . . ?
O1 Zn1 C17 95.70(9) . . ?
O3 Zn1 C17 29.46(9) . . ?
O4 Zn1 C16 127.51(10) . . ?
N2 Zn1 C16 98.77(9) . . ?
O2 Zn1 C16 30.38(9) . . ?
N1 Zn1 C16 126.28(11) . . ?
O1 Zn1 C16 29.68(9) . . ?
O3 Zn1 C16 97.25(9) . . ?
C17 Zn1 C16 114.89(11) . . ?

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
C13 C1 C2 C3 0.5(4) . . . . ?
C13 C1 C2 C16 -176.1(3) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C16 C2 C3 C4 176.5(3) . . . . ?
C2 C3 C4 C12 0.1(4) . . . . ?
C11 C5 C6 C7 0.2(5) . . . . ?
C5 C6 C7 C8 2.7(5) . . . . ?
C5 C6 C7 C17 -176.2(3) . . . 12_455 ?
C6 C7 C8 C10 -2.6(4) . . . . ?
C17 C7 C8 C10 176.3(3) 12_455 . . . ?
C7 C8 C10 C11 -0.3(4) . . . . ?
C7 C8 C10 C9 -178.1(3) . . . . ?
C13 C9 C10 C8 172.2(3) . . . . ?
C14 C9 C10 C8 54.2(4) . . . . ?
C15 C9 C10 C8 -70.4(4) . . . . ?
C13 C9 C10 C11 -5.7(3) . . . . ?
C14 C9 C10 C11 -123.7(3) . . . . ?
C15 C9 C10 C11 111.7(3) . . . . ?
C6 C5 C11 C10 -3.1(4) . . . . ?
C6 C5 C11 C12 171.9(3) . . . . ?
C8 C10 C11 C5 3.2(4) . . . . ?
C9 C10 C11 C5 -178.6(3) . . . . ?
C8 C10 C11 C12 -172.9(2) . . . . ?
C9 C10 C11 C12 5.3(3) . . . . ?
C3 C4 C12 C13 -0.5(4) . . . . ?
C3 C4 C12 C11 -175.7(3) . . . . ?
C5 C11 C12 C4 -2.2(5) . . . . ?
C10 C11 C12 C4 173.3(3) . . . . ?
C5 C11 C12 C13 -177.8(3) . . . . ?
C10 C11 C12 C13 -2.3(3) . . . . ?
C2 C1 C13 C12 -0.8(4) . . . . ?
C2 C1 C13 C9 177.3(3) . . . . ?
C4 C12 C13 C1 0.9(4) . . . . ?
C11 C12 C13 C1 177.1(2) . . . . ?
C4 C12 C13 C9 -177.6(3) . . . . ?
C11 C12 C13 C9 -1.4(3) . . . . ?
C10 C9 C13 C1 -174.1(3) . . . . ?
C14 C9 C13 C1 -55.4(4) . . . . ?
C15 C9 C13 C1 68.8(4) . . . . ?
C10 C9 C13 C12 4.2(3) . . . . ?
C14 C9 C13 C12 123.0(3) . . . . ?
C15 C9 C13 C12 -112.9(3) . . . . ?
C1 C2 C16 O1 172.2(3) . . . . ?
C3 C2 C16 O1 -4.4(4) . . . . ?
C1 C2 C16 O2 -6.7(4) . . . . ?
C3 C2 C16 O2 176.7(3) . . . . ?
C1 C2 C16 Zn1 1(2) . . . . ?
C3 C2 C16 Zn1 -175(2) . . . . ?
N1 C18 C19 C20 2.0(5) . . . . ?
C18 C19 C20 C21 -5.5(4) . . . . ?
C18 C19 C20 C23 172.0(3) . . . 9_454 ?
C19 C20 C21 C22 4.4(5) . . . . ?
C23 C20 C21 C22 -173.1(3) 9_454 . . . ?
C20 C21 C22 N1 0.2(6) . . . . ?
C20 C23 C24 C25 179.1(2) 9 . . . ?
C23 C24 C25 C28 -60.8(3) . . . . ?
N2 C26 C27 C28 0.0(5) . . . . ?
C26 C27 C28 C29 -0.6(4) . . . . ?
C26 C27 C28 C25 -177.5(3) . . . . ?
C24 C25 C28 C29 -70.2(4) . . . . ?
C24 C25 C28 C27 106.6(3) . . . . ?
C27 C28 C29 C30 1.1(4) . . . . ?
C25 C28 C29 C30 178.0(3) . . . . ?
C28 C29 C30 N2 -1.1(4) . . . . ?
C19 C18 N1 C22 2.8(4) . . . . ?
C19 C18 N1 Zn1 -171.0(2) . . . . ?
C21 C22 N1 C18 -3.9(5) . . . . ?
C21 C22 N1 Zn1 169.9(3) . . . . ?
C29 C30 N2 C26 0.5(4) . . . . ?
C29 C30 N2 Zn1 178.0(2) . . . . ?
C27 C26 N2 C30 0.1(5) . . . . ?
C27 C26 N2 Zn1 -177.5(2) . . . . ?
O2 C16 O1 Zn1 -0.2(3) . . . . ?
C2 C16 O1 Zn1 -179.1(3) . . . . ?
O1 C16 O2 Zn1 0.2(3) . . . . ?
C2 C16 O2 Zn1 179.1(2) . . . . ?
O4 C17 O3 Zn1 0.3(3) . . . . ?
C7 C17 O3 Zn1 -179.1(3) 4_554 . . . ?
O3 C17 O4 Zn1 -0.3(3) . . . . ?
C7 C17 O4 Zn1 179.1(2) 4_554 . . . ?
C17 O4 Zn1 N2 -177.55(18) . . . . ?
C17 O4 Zn1 O2 51.0(3) . . . . ?
C17 O4 Zn1 N1 -80.24(19) . . . . ?
C17 O4 Zn1 O1 85.43(18) . . . . ?
C17 O4 Zn1 O3 0.16(17) . . . . ?
C17 O4 Zn1 C16 75.2(2) . . . . ?
C30 N2 Zn1 O4 0.2(2) . . . . ?
C26 N2 Zn1 O4 177.6(2) . . . . ?
C30 N2 Zn1 O2 160.9(2) . . . . ?
C26 N2 Zn1 O2 -21.6(2) . . . . ?
C30 N2 Zn1 N1 -101.8(2) . . . . ?
C26 N2 Zn1 N1 75.7(2) . . . . ?
C30 N2 Zn1 O1 100.4(2) . . . . ?
C26 N2 Zn1 O1 -82.2(2) . . . . ?
C30 N2 Zn1 O3 -5.1(4) . . . . ?
C26 N2 Zn1 O3 172.4(2) . . . . ?
C30 N2 Zn1 C17 -1.4(3) . . . . ?
C26 N2 Zn1 C17 176.0(2) . . . . ?
C30 N2 Zn1 C16 130.1(2) . . . . ?
C26 N2 Zn1 C16 -52.4(2) . . . . ?
C16 O2 Zn1 O4 39.9(3) . . . . ?
C16 O2 Zn1 N2 -91.18(18) . . . . ?
C16 O2 Zn1 N1 172.01(18) . . . . ?
C16 O2 Zn1 O1 -0.13(16) . . . . ?
C16 O2 Zn1 O3 83.39(18) . . . . ?
C16 O2 Zn1 C17 70.8(2) . . . . ?
C18 N1 Zn1 O4 179.3(2) . . . . ?
C22 N1 Zn1 O4 5.8(3) . . . . ?
C18 N1 Zn1 N2 -81.8(2) . . . . ?
C22 N1 Zn1 N2 104.8(3) . . . . ?
C18 N1 Zn1 O2 18.4(2) . . . . ?
C22 N1 Zn1 O2 -155.0(3) . . . . ?
C18 N1 Zn1 O1 34.8(4) . . . . ?
C22 N1 Zn1 O1 -138.6(3) . . . . ?
C18 N1 Zn1 O3 120.5(2) . . . . ?
C22 N1 Zn1 O3 -53.0(3) . . . . ?
C18 N1 Zn1 C17 149.0(2) . . . . ?
C22 N1 Zn1 C17 -24.4(3) . . . . ?
C18 N1 Zn1 C16 23.4(3) . . . . ?
C22 N1 Zn1 C16 -150.0(2) . . . . ?
C16 O1 Zn1 O4 -163.43(18) . . . . ?
C16 O1 Zn1 N2 97.85(18) . . . . ?
C16 O1 Zn1 O2 0.13(17) . . . . ?
C16 O1 Zn1 N1 -18.8(3) . . . . ?
C16 O1 Zn1 O3 -103.70(17) . . . . ?
C16 O1 Zn1 C17 -132.77(19) . . . . ?
C17 O3 Zn1 O4 -0.16(18) . . . . ?
C17 O3 Zn1 N2 5.8(3) . . . . ?
C17 O3 Zn1 O2 -160.02(18) . . . . ?
C17 O3 Zn1 N1 104.2(2) . . . . ?
C17 O3 Zn1 O1 -100.59(19) . . . . ?
C17 O3 Zn1 C16 -129.6(2) . . . . ?
O3 C17 Zn1 O4 179.7(3) . . . . ?
C7 C17 Zn1 O4 -5.9(15) 4_554 . . . ?
O3 C17 Zn1 N2 -177.18(17) . . . . ?
O4 C17 Zn1 N2 3.1(2) . . . . ?
C7 C17 Zn1 N2 -2.8(16) 4_554 . . . ?
O3 C17 Zn1 O2 25.7(2) . . . . ?
O4 C17 Zn1 O2 -154.06(17) . . . . ?
C7 C17 Zn1 O2 -159.9(16) 4_554 . . . ?
O3 C17 Zn1 N1 -76.32(19) . . . . ?
O4 C17 Zn1 N1 103.96(18) . . . . ?
C7 C17 Zn1 N1 98.1(16) 4_554 . . . ?
O3 C17 Zn1 O1 81.04(18) . . . . ?
O4 C17 Zn1 O1 -98.68(18) . . . . ?
C7 C17 Zn1 O1 -104.5(16) 4_554 . . . ?
O4 C17 Zn1 O3 -179.7(3) . . . . ?
C7 C17 Zn1 O3 174.4(17) 4_554 . . . ?
O3 C17 Zn1 C16 57.4(2) . . . . ?
O4 C17 Zn1 C16 -122.30(18) . . . . ?
C7 C17 Zn1 C16 -128.2(16) 4_554 . . . ?
O1 C16 Zn1 O4 20.8(2) . . . . ?
O2 C16 Zn1 O4 -159.43(16) . . . . ?
C2 C16 Zn1 O4 -168(2) . . . . ?
O1 C16 Zn1 N2 -85.97(18) . . . . ?
O2 C16 Zn1 N2 93.82(18) . . . . ?
C2 C16 Zn1 N2 86(2) . . . . ?
O1 C16 Zn1 O2 -179.8(3) . . . . ?
C2 C16 Zn1 O2 -8(2) . . . . ?
O1 C16 Zn1 N1 170.35(16) . . . . ?
O2 C16 Zn1 N1 -9.9(2) . . . . ?
C2 C16 Zn1 N1 -18(2) . . . . ?
O2 C16 Zn1 O1 179.8(3) . . . . ?
C2 C16 Zn1 O1 171(2) . . . . ?
O1 C16 Zn1 O3 78.33(17) . . . . ?
O2 C16 Zn1 O3 -101.89(18) . . . . ?
C2 C16 Zn1 O3 -110(2) . . . . ?
O1 C16 Zn1 C17 53.6(2) . . . . ?
O2 C16 Zn1 C17 -126.58(18) . . . . ?
C2 C16 Zn1 C17 -135(2) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.02
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.049