# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H30 N4 O6 Zn'
_chemical_formula_weight         583.93

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   Pba2

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

_cell_length_a                   11.2987(7)
_cell_length_b                   14.6667(9)
_cell_length_c                   8.2144(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1361.25(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             608
_exptl_absorpt_coefficient_mu    0.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7634
_exptl_absorpt_correction_T_max  0.8705
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(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
_diffrn_measurement_method       '/w scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7872
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.28
_diffrn_reflns_theta_max         25.99
_reflns_number_total             2569
_reflns_number_gt                2429
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0234P)²+5.1963P] where P=(Fo²+2Fc²)/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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(3)
_refine_ls_number_reflns         2569
_refine_ls_number_parameters     176
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0559
_refine_ls_wR_factor_ref         0.1253
_refine_ls_wR_factor_gt          0.1237
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.033
_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
Zn1 Zn 0.5000 0.5000 -0.04404(14) 0.02301(19) Uani 1 2 d S . .
O1 O 0.4424(3) 0.5922(2) 0.1071(5) 0.0289(8) Uani 1 1 d . . .
O2 O 0.3263(3) 0.6679(2) -0.0673(5) 0.0308(8) Uani 1 1 d . . .
N1 N 0.1303(4) 0.9582(3) 0.8015(5) 0.0249(9) Uani 1 1 d . . .
N2 N 0.1946(4) 1.0260(3) 0.7279(6) 0.0279(10) Uani 1 1 d . . .
H2A H 0.1977 1.0828 0.7621 0.034 Uiso 1 1 calc R . .
C1 C 0.3682(4) 0.6553(3) 0.0695(6) 0.0230(11) Uani 1 1 d . . .
C2 C 0.3325(5) 0.7180(3) 0.2065(7) 0.0257(11) Uani 1 1 d . . .
C3 C 0.2477(7) 0.7840(5) 0.1775(7) 0.0526(19) Uani 1 1 d . . .
H3A H 0.2114 0.7876 0.0733 0.063 Uiso 1 1 calc R . .
C4 C 0.2148(7) 0.8449(5) 0.2979(8) 0.057(2) Uani 1 1 d . . .
H4A H 0.1585 0.8911 0.2744 0.068 Uiso 1 1 calc R . .
C5 C 0.2634(4) 0.8391(3) 0.4530(8) 0.0272(9) Uani 1 1 d . . .
C6 C 0.3455(5) 0.7717(4) 0.4828(7) 0.0435(16) Uani 1 1 d . . .
H6A H 0.3789 0.7658 0.5884 0.052 Uiso 1 1 calc R . .
C7 C 0.3800(5) 0.7122(4) 0.3593(7) 0.0389(15) Uani 1 1 d . . .
H7A H 0.4375 0.6666 0.3817 0.047 Uiso 1 1 calc R . .
C8 C 0.2245(5) 0.9032(4) 0.5808(6) 0.0265(11) Uani 1 1 d . . .
C9 C 0.2523(6) 0.9940(4) 0.5961(6) 0.0331(12) Uani 1 1 d . . .
C10 C 0.1478(4) 0.8831(3) 0.7116(6) 0.0240(11) Uani 1 1 d . . .
C11 C 0.3352(6) 1.0530(4) 0.4993(7) 0.0459(17) Uani 1 1 d . . .
H11A H 0.3021 1.1146 0.4902 0.069 Uiso 1 1 calc R . .
H11B H 0.3454 1.0271 0.3903 0.069 Uiso 1 1 calc R . .
H11C H 0.4121 1.0559 0.5543 0.069 Uiso 1 1 calc R . .
C12 C 0.0944(5) 0.7936(3) 0.7527(7) 0.0310(12) Uani 1 1 d . . .
H12A H 0.0264 0.8030 0.8249 0.047 Uiso 1 1 calc R . .
H12B H 0.1534 0.7555 0.8078 0.047 Uiso 1 1 calc R . .
H12C H 0.0682 0.7633 0.6527 0.047 Uiso 1 1 calc R . .
C13 C 0.4947(18) 0.9494(4) -0.161(2) 0.087(5) Uiso 0.60 1 d PD . 1
H13A H 0.4531 0.9289 -0.2601 0.105 Uiso 0.60 1 calc PR . 1
H13B H 0.5745 0.9214 -0.1595 0.105 Uiso 0.60 1 calc PR . 1
C14 C 0.490(3) 0.9496(5) 0.123(2) 0.176(15) Uiso 0.60 1 d PD . 1
H14A H 0.5663 0.9174 0.1309 0.211 Uiso 0.60 1 calc PR . 1
H14B H 0.4412 0.9328 0.2185 0.211 Uiso 0.60 1 calc PR . 1
O3 O 0.4307(14) 0.9220(11) -0.021(3) 0.172(7) Uiso 0.60 1 d PD A 1
O5 O 0.5000 1.0000 0.161(2) 0.046(4) Uiso 0.40 2 d SPD . 2
O6 O 0.5000 1.0000 -0.191(3) 0.094(8) Uiso 0.40 2 d SPD . 2
C15 C 0.536(4) 0.9252(11) 0.067(3) 0.18(2) Uiso 0.40 1 d PD B 2
H15A H 0.5155 0.8685 0.1260 0.220 Uiso 0.40 1 calc PR B 2
H15B H 0.6234 0.9270 0.0561 0.220 Uiso 0.40 1 calc PR B 2
C16 C 0.483(4) 0.9212(6) -0.098(3) 0.119(12) Uiso 0.40 1 d PD B 2
H16A H 0.5181 0.8687 -0.1569 0.142 Uiso 0.40 1 calc PR B 2
H16B H 0.3974 0.9098 -0.0869 0.142 Uiso 0.40 1 calc PR B 2


_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 1.948(3) . ?
Zn1 O1 1.948(3) 2_665 ?
Zn1 N1 2.038(4) 3_544 ?
Zn1 N1 2.038(4) 4_564 ?
O1 C1 1.285(6) . ?
O2 C1 1.234(6) . ?
N1 C10 1.342(6) . ?
N1 N2 1.371(6) . ?
N1 Zn1 2.038(4) 3_556 ?
N2 C9 1.348(7) . ?
N2 H2A 0.8800 . ?
C1 C2 1.508(7) . ?
C2 C7 1.368(7) . ?
C2 C3 1.383(8) . ?
C3 C4 1.384(8) . ?
C3 H3A 0.9500 . ?
C4 C5 1.390(9) . ?
C4 H4A 0.9500 . ?
C5 C6 1.377(7) . ?
C5 C8 1.476(7) . ?
C6 C7 1.395(7) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C9 1.375(7) . ?
C8 C10 1.412(7) . ?
C9 C11 1.503(8) . ?
C10 C12 1.483(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 O3 1.414(10) . ?
C13 C13 1.488(10) 2_675 ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 O3 1.413(10) . ?
C14 C14 1.497(10) 2_675 ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
O5 C15 1.403(9) . ?
O5 C15 1.403(9) 2_675 ?
O6 C16 1.400(10) 2_675 ?
O6 C16 1.400(10) . ?
C15 C16 1.481(10) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 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 Zn1 O1 100.8(2) . 2_665 ?
O1 Zn1 N1 111.34(16) . 3_544 ?
O1 Zn1 N1 115.45(17) 2_665 3_544 ?
O1 Zn1 N1 115.45(17) . 4_564 ?
O1 Zn1 N1 111.34(16) 2_665 4_564 ?
N1 Zn1 N1 103.0(2) 3_544 4_564 ?
C1 O1 Zn1 124.4(3) . . ?
C10 N1 N2 105.9(4) . . ?
C10 N1 Zn1 134.1(4) . 3_556 ?
N2 N1 Zn1 116.1(3) . 3_556 ?
C9 N2 N1 111.0(4) . . ?
C9 N2 H2A 124.5 . . ?
N1 N2 H2A 124.5 . . ?
O2 C1 O1 125.2(5) . . ?
O2 C1 C2 119.0(4) . . ?
O1 C1 C2 115.7(4) . . ?
C7 C2 C3 118.3(5) . . ?
C7 C2 C1 122.8(5) . . ?
C3 C2 C1 119.0(5) . . ?
C2 C3 C4 121.0(6) . . ?
C2 C3 H3A 119.5 . . ?
C4 C3 H3A 119.5 . . ?
C3 C4 C5 120.6(6) . . ?
C3 C4 H4A 119.7 . . ?
C5 C4 H4A 119.7 . . ?
C6 C5 C4 118.2(5) . . ?
C6 C5 C8 122.1(5) . . ?
C4 C5 C8 119.7(5) . . ?
C5 C6 C7 120.6(5) . . ?
C5 C6 H6A 119.7 . . ?
C7 C6 H6A 119.7 . . ?
C2 C7 C6 121.2(5) . . ?
C2 C7 H7A 119.4 . . ?
C6 C7 H7A 119.4 . . ?
C9 C8 C10 105.8(5) . . ?
C9 C8 C5 127.9(5) . . ?
C10 C8 C5 126.2(5) . . ?
N2 C9 C8 107.5(5) . . ?
N2 C9 C11 121.7(5) . . ?
C8 C9 C11 130.7(5) . . ?
N1 C10 C8 109.7(5) . . ?
N1 C10 C12 122.8(5) . . ?
C8 C10 C12 127.4(5) . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O3 C13 C13 108.9(12) . 2_675 ?
O3 C13 H13A 109.9 . . ?
C13 C13 H13A 109.9 2_675 . ?
O3 C13 H13B 109.9 . . ?
C13 C13 H13B 109.9 2_675 . ?
H13A C13 H13B 108.3 . . ?
O3 C14 C14 110.9(16) . 2_675 ?
O3 C14 H14A 109.5 . . ?
C14 C14 H14A 109.5 2_675 . ?
O3 C14 H14B 109.5 . . ?
C14 C14 H14B 109.5 2_675 . ?
H14A C14 H14B 108.0 . . ?
C14 O3 C13 110.8(10) . . ?
C15 O5 C15 113.1(13) . 2_675 ?
C16 O6 C16 113.6(14) 2_675 . ?
O5 C15 C16 114.7(15) . . ?
O5 C15 H15A 108.6 . . ?
C16 C15 H15A 108.6 . . ?
O5 C15 H15B 108.6 . . ?
C16 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
O6 C16 C15 114.5(15) . . ?
O6 C16 H16A 108.6 . . ?
C15 C16 H16A 108.6 . . ?
O6 C16 H16B 108.6 . . ?
C15 C16 H16B 108.6 . . ?
H16A C16 H16B 107.6 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.081
_database_code_depnum_ccdc_archive 'CCDC 1004621'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H54 N8 O11 Zn2'
_chemical_formula_weight         1073.75

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                   22.694(2)
_cell_length_b                   29.694(3)
_cell_length_c                   33.408(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     22514(4)
_cell_formula_units_Z            16
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8928
_exptl_absorpt_coefficient_mu    0.913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8752
_exptl_absorpt_correction_T_max  0.8752
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(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
_diffrn_measurement_method       '/w scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21424
_diffrn_reflns_av_R_equivalents  0.0915
_diffrn_reflns_av_sigmaI/netI    0.1390
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.28
_diffrn_reflns_theta_max         26.00
_reflns_number_total             9823
_reflns_number_gt                5718
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.1181P)²+0.0000P] where P=(Fo²+2Fc²)/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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(3)
_refine_ls_number_reflns         9823
_refine_ls_number_parameters     646
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.1414
_refine_ls_R_factor_gt           0.0825
_refine_ls_wR_factor_ref         0.2396
_refine_ls_wR_factor_gt          0.1963
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.5000 0.0000 0.76288(5) 0.0326(4) Uani 1 2 d S . .
Zn2 Zn 0.49759(5) 0.25455(3) 0.71821(4) 0.0329(3) Uani 1 1 d . . .
Zn3 Zn 0.7500 0.2500 0.54552(6) 0.0427(5) Uani 1 2 d S . .
O1 O 0.5392(3) 0.0403(2) 0.7994(2) 0.0365(17) Uani 1 1 d . . .
O2 O 0.6072(4) 0.0712(3) 0.7586(2) 0.055(2) Uani 1 1 d . . .
O3 O 0.5374(3) 0.2935(2) 0.7556(2) 0.044(2) Uani 1 1 d . . .
O4 O 0.6187(4) 0.2530(3) 0.7677(3) 0.070(3) Uani 1 1 d . . .
O5 O 0.4565(3) 0.2952(2) 0.6814(2) 0.0399(18) Uani 1 1 d . . .
O6 O 0.3714(3) 0.2606(3) 0.6699(2) 0.053(2) Uani 1 1 d . . .
O7 O 0.7875(4) 0.2053(4) 0.5783(3) 0.077(3) Uani 1 1 d . . .
O8 O 0.8724(4) 0.2390(4) 0.5885(3) 0.092(4) Uani 1 1 d . . .
N1 N 0.6927(4) 0.2217(3) 0.9732(3) 0.035(2) Uani 1 1 d . . .
N2 N 0.6536(4) 0.2501(3) 0.9554(3) 0.047(2) Uani 1 1 d . . .
H2A H 0.6461 0.2773 0.9645 0.056 Uiso 1 1 calc R . .
N3 N 0.6504(4) 0.4471(3) 0.9542(3) 0.050(3) Uani 1 1 d . . .
H3B H 0.6376 0.4552 0.9780 0.060 Uiso 1 1 calc R . .
N4 N 0.6994(3) 0.4639(3) 0.9369(3) 0.034(2) Uani 1 1 d . . .
N5 N 0.3672(4) 0.4630(3) 0.4864(3) 0.046(2) Uani 1 1 d . . .
H5A H 0.3819 0.4774 0.4656 0.055 Uiso 1 1 calc R . .
N6 N 0.3094(4) 0.4677(3) 0.4987(3) 0.039(2) Uani 1 1 d . . .
N7 N 0.8857(4) 0.0372(3) 0.7730(3) 0.044(2) Uani 1 1 d . . .
H7B H 0.8705 0.0218 0.7930 0.053 Uiso 1 1 calc R . .
N8 N 0.9435(3) 0.0355(3) 0.7624(3) 0.040(2) Uani 1 1 d . . .
C1 C 0.5827(5) 0.0669(4) 0.7913(4) 0.049(3) Uani 1 1 d . . .
C2 C 0.6026(4) 0.0972(3) 0.8261(3) 0.034(3) Uani 1 1 d . . .
C3 C 0.6365(4) 0.1345(4) 0.8175(3) 0.039(3) Uani 1 1 d U . .
H3A H 0.6499 0.1393 0.7909 0.047 Uiso 1 1 calc R . .
C4 C 0.6513(4) 0.1649(4) 0.8469(3) 0.042(3) Uani 1 1 d . . .
H4A H 0.6724 0.1914 0.8399 0.051 Uiso 1 1 calc R . .
C5 C 0.6358(4) 0.1576(3) 0.8863(3) 0.037(2) Uani 1 1 d . . .
C6 C 0.6043(5) 0.1194(3) 0.8948(4) 0.045(3) Uani 1 1 d . . .
H6A H 0.5944 0.1125 0.9217 0.053 Uiso 1 1 calc R . .
C7 C 0.5863(5) 0.0903(4) 0.8639(3) 0.041(3) Uani 1 1 d . . .
H7A H 0.5621 0.0651 0.8701 0.050 Uiso 1 1 calc R . .
C8 C 0.6501(4) 0.1906(4) 0.9193(4) 0.041(3) Uani 1 1 d . . .
C9 C 0.6911(5) 0.1847(3) 0.9494(3) 0.038(3) Uani 1 1 d . . .
C10 C 0.6281(5) 0.2334(3) 0.9234(3) 0.040(3) Uani 1 1 d . . .
C11 C 0.7282(5) 0.1454(3) 0.9594(4) 0.050(3) Uani 1 1 d . . .
H11A H 0.7499 0.1515 0.9842 0.074 Uiso 1 1 calc R . .
H11B H 0.7561 0.1399 0.9376 0.074 Uiso 1 1 calc R . .
H11C H 0.7031 0.1189 0.9631 0.074 Uiso 1 1 calc R . .
C12 C 0.5819(7) 0.2593(4) 0.8992(5) 0.081(5) Uani 1 1 d . . .
H12A H 0.5927 0.2913 0.8983 0.122 Uiso 1 1 calc R . .
H12B H 0.5433 0.2561 0.9120 0.122 Uiso 1 1 calc R . .
H12C H 0.5802 0.2473 0.8720 0.122 Uiso 1 1 calc R . .
C13 C 0.5869(6) 0.2870(4) 0.7729(3) 0.049(3) Uani 1 1 d . . .
C14 C 0.6070(5) 0.3218(4) 0.8028(3) 0.047(3) Uani 1 1 d . . .
C15 C 0.5708(5) 0.3570(3) 0.8144(3) 0.043(3) Uani 1 1 d . . .
H15A H 0.5336 0.3605 0.8016 0.052 Uiso 1 1 calc R . .
C16 C 0.5867(4) 0.3866(4) 0.8434(3) 0.039(3) Uani 1 1 d . . .
H16A H 0.5605 0.4101 0.8508 0.047 Uiso 1 1 calc R . .
C17 C 0.6417(5) 0.3828(4) 0.8623(4) 0.047(3) Uani 1 1 d . . .
C18 C 0.6800(5) 0.3475(4) 0.8508(4) 0.049(3) Uani 1 1 d . . .
H18A H 0.7171 0.3441 0.8635 0.059 Uiso 1 1 calc R . .
C19 C 0.6627(5) 0.3174(4) 0.8201(4) 0.054(3) Uani 1 1 d . . .
H19A H 0.6888 0.2944 0.8114 0.064 Uiso 1 1 calc R . .
C20 C 0.6548(5) 0.4128(4) 0.8969(3) 0.042(3) Uani 1 1 d . . .
C21 C 0.7043(4) 0.4424(3) 0.9016(4) 0.038(3) Uani 1 1 d . . .
C22 C 0.6233(5) 0.4165(4) 0.9307(4) 0.051(3) Uani 1 1 d . . .
C23 C 0.7543(4) 0.4502(4) 0.8739(4) 0.049(3) Uani 1 1 d . . .
H23A H 0.7899 0.4571 0.8894 0.074 Uiso 1 1 calc R . .
H23B H 0.7451 0.4756 0.8562 0.074 Uiso 1 1 calc R . .
H23C H 0.7611 0.4231 0.8578 0.074 Uiso 1 1 calc R . .
C24 C 0.5697(6) 0.3926(6) 0.9449(4) 0.081(5) Uani 1 1 d . . .
H24A H 0.5541 0.3738 0.9232 0.121 Uiso 1 1 calc R . .
H24B H 0.5399 0.4147 0.9529 0.121 Uiso 1 1 calc R . .
H24C H 0.5798 0.3736 0.9678 0.121 Uiso 1 1 calc R . .
C25 C 0.4076(5) 0.2904(4) 0.6641(4) 0.044(3) Uani 1 1 d . . .
C26 C 0.3968(5) 0.3235(4) 0.6312(3) 0.044(3) Uani 1 1 d . . .
C27 C 0.4366(5) 0.3584(4) 0.6234(3) 0.047(3) Uani 1 1 d . . .
H27A H 0.4722 0.3604 0.6383 0.056 Uiso 1 1 calc R . .
C28 C 0.4243(5) 0.3902(4) 0.5938(3) 0.049(3) Uani 1 1 d . . .
H28A H 0.4515 0.4138 0.5888 0.059 Uiso 1 1 calc R . .
C29 C 0.3716(5) 0.3877(4) 0.5711(4) 0.049(3) Uani 1 1 d . . .
C30 C 0.3323(5) 0.3507(4) 0.5793(4) 0.069(4) Uani 1 1 d . . .
H30A H 0.2975 0.3472 0.5638 0.083 Uiso 1 1 calc R . .
C31 C 0.3442(6) 0.3212(4) 0.6086(4) 0.055(3) Uani 1 1 d . . .
H31A H 0.3166 0.2981 0.6144 0.066 Uiso 1 1 calc R . .
C32 C 0.3599(5) 0.4197(4) 0.5392(4) 0.047(3) Uani 1 1 d . . .
C33 C 0.3057(5) 0.4412(4) 0.5307(4) 0.043(3) Uani 1 1 d . . .
C34 C 0.3985(5) 0.4348(4) 0.5086(4) 0.050(3) Uani 1 1 d . . .
C35 C 0.2493(5) 0.4371(5) 0.5534(5) 0.081(5) Uani 1 1 d . . .
H35A H 0.2291 0.4662 0.5536 0.121 Uiso 1 1 calc R . .
H35B H 0.2578 0.4278 0.5809 0.121 Uiso 1 1 calc R . .
H35C H 0.2241 0.4145 0.5405 0.121 Uiso 1 1 calc R . .
C36 C 0.4603(6) 0.4258(6) 0.5009(4) 0.089(5) Uani 1 1 d . . .
H36A H 0.4694 0.4330 0.4730 0.133 Uiso 1 1 calc R . .
H36B H 0.4684 0.3938 0.5058 0.133 Uiso 1 1 calc R . .
H36C H 0.4846 0.4442 0.5187 0.133 Uiso 1 1 calc R . .
C37 C 0.8374(6) 0.2089(4) 0.5955(4) 0.060(3) Uani 1 1 d . . .
C38 C 0.8515(5) 0.1745(4) 0.6272(3) 0.042(3) Uani 1 1 d . . .
C39 C 0.8152(5) 0.1366(5) 0.6349(4) 0.065(4) Uani 1 1 d . . .
H39A H 0.7804 0.1326 0.6196 0.078 Uiso 1 1 calc R . .
C40 C 0.8295(5) 0.1054(5) 0.6642(4) 0.066(4) Uani 1 1 d . . .
H40A H 0.8061 0.0791 0.6679 0.079 Uiso 1 1 calc R . .
C41 C 0.8794(5) 0.1134(4) 0.6886(4) 0.048(3) Uani 1 1 d . . .
C42 C 0.9178(6) 0.1476(4) 0.6804(4) 0.062(4) Uani 1 1 d . . .
H42A H 0.9533 0.1508 0.6952 0.074 Uiso 1 1 calc R . .
C43 C 0.9034(5) 0.1783(4) 0.6493(4) 0.057(3) Uani 1 1 d . . .
H43A H 0.9299 0.2021 0.6434 0.069 Uiso 1 1 calc R . .
C44 C 0.8935(5) 0.0812(4) 0.7208(4) 0.046(3) Uani 1 1 d . . .
C45 C 0.9485(5) 0.0613(5) 0.7314(4) 0.055(4) Uani 1 1 d . . .
C46 C 0.8557(5) 0.0639(4) 0.7507(3) 0.043(3) Uani 1 1 d . . .
C47 C 1.0072(5) 0.0667(6) 0.7096(4) 0.079(5) Uani 1 1 d . . .
H47A H 1.0377 0.0492 0.7234 0.119 Uiso 1 1 calc R . .
H47B H 1.0185 0.0986 0.7093 0.119 Uiso 1 1 calc R . .
H47C H 1.0033 0.0559 0.6820 0.119 Uiso 1 1 calc R . .
C48 C 0.7898(5) 0.0729(5) 0.7566(4) 0.065(4) Uani 1 1 d . . .
H48A H 0.7813 0.0759 0.7852 0.098 Uiso 1 1 calc R . .
H48B H 0.7671 0.0478 0.7455 0.098 Uiso 1 1 calc R . .
H48C H 0.7789 0.1008 0.7428 0.098 Uiso 1 1 calc R . .
O1W O 0.8228(10) -0.0441(8) 0.6813(8) 0.160(9) Uiso 0.60 1 d P . .
H1W H 0.8256 -0.0601 0.7024 0.192 Uiso 0.60 1 d PR . .
H1W' H 0.8396 -0.0275 0.6640 0.192 Uiso 0.60 1 d PR . .
O4W O 0.2500 0.2500 0.6814(15) 0.133(17) Uiso 0.40 2 d SP . .
H4W H 0.2869 0.2532 0.6781 0.160 Uiso 0.40 1 d PR . .
O5W O 0.880(2) 0.0104(16) 0.6257(16) 0.119(17) Uiso 0.25 1 d P A 1
H5W H 0.9141 0.0078 0.6150 0.142 Uiso 0.25 1 d PR A 1
H5W' H 0.8625 -0.0060 0.6427 0.142 Uiso 0.25 1 d PR A 1
O3W O 0.8779(14) 0.0992(11) 0.5250(10) 0.179(13) Uiso 0.50 1 d PD B 2
H3WA H 0.8458 0.0977 0.5126 0.269 Uiso 0.50 1 calc PR B 2
C1W C 0.8814(18) 0.0626(14) 0.5539(12) 0.144(16) Uiso 0.50 1 d PD B 2
H1WA H 0.8740 0.0373 0.5353 0.173 Uiso 0.50 1 calc PR B 2
H1WB H 0.8429 0.0674 0.5671 0.173 Uiso 0.50 1 calc PR B 2
C2W C 0.911(2) 0.0362(16) 0.5872(13) 0.17(2) Uiso 0.50 1 d PD B 2
H2WA H 0.8856 0.0116 0.5960 0.255 Uiso 0.50 1 calc PR B 2
H2WB H 0.9194 0.0563 0.6099 0.255 Uiso 0.50 1 calc PR B 2
H2WC H 0.9486 0.0237 0.5773 0.255 Uiso 0.50 1 calc PR B 2
C4W C 0.8041(18) -0.0576(14) 0.7671(12) 0.158(18) Uiso 0.50 1 d PD . .
H4WA H 0.8085 -0.0283 0.7533 0.190 Uiso 0.50 1 calc PR . .
H4WB H 0.8358 -0.0574 0.7875 0.190 Uiso 0.50 1 calc PR . .
C3W C 0.7519(15) -0.0463(17) 0.7940(12) 0.152(18) Uiso 0.50 1 d PD . .
H3WB H 0.7596 -0.0180 0.8081 0.228 Uiso 0.50 1 calc PR . .
H3WC H 0.7462 -0.0706 0.8135 0.228 Uiso 0.50 1 calc PR . .
H3WD H 0.7163 -0.0432 0.7776 0.228 Uiso 0.50 1 calc PR . .
O2W O 0.8317(11) -0.0868(9) 0.7374(8) 0.125(9) Uiso 0.50 1 d PD . .
H2WD H 0.8638 -0.0754 0.7300 0.187 Uiso 0.50 1 calc PR . .
O6W O 0.7353(11) 0.2177(8) 0.7506(7) 0.181(9) Uiso 0.70 1 d P C 1
H6W H 0.7010 0.2278 0.7553 0.217 Uiso 0.70 1 d PR C 1
H6W' H 0.7711 0.2248 0.7546 0.217 Uiso 0.70 1 d PR C 1
O7W O 0.7500 0.2500 0.704(2) 0.15(3) Uiso 0.30 2 d SP D 2
H7W H 0.7185 0.2507 0.7173 0.176 Uiso 0.30 1 d PR D 2
O8W O 1.0000 0.0000 0.588(3) 0.13(3) Uiso 0.20 2 d SP . .
H8W H 0.9661 0.0029 0.5983 0.157 Uiso 0.20 1 d PR . .


_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 1.928(7) . ?
Zn1 O1 1.928(7) 2_655 ?
Zn1 N1 2.037(8) 11_454 ?
Zn1 N1 2.037(8) 8_644 ?
Zn2 O3 1.928(7) . ?
Zn2 O5 1.958(7) . ?
Zn2 N6 1.976(9) 16_545 ?
Zn2 N4 1.999(8) 8_644 ?
Zn3 O7 1.921(9) 14_655 ?
Zn3 O7 1.921(9) . ?
Zn3 N8 1.995(8) 11_454 ?
Zn3 N8 1.995(8) 12_654 ?
O1 C1 1.292(13) . ?
O2 C1 1.231(14) . ?
O3 C13 1.279(14) . ?
O4 C13 1.254(13) . ?
O5 C25 1.261(13) . ?
O6 C25 1.222(12) . ?
O7 C37 1.274(15) . ?
O8 C37 1.218(14) . ?
N1 C9 1.357(13) . ?
N1 N2 1.362(12) . ?
N1 Zn1 2.037(8) 3 ?
N2 C10 1.314(13) . ?
N2 H2A 0.8800 . ?
N3 C22 1.348(13) . ?
N3 N4 1.348(11) . ?
N3 H3B 0.8800 . ?
N4 C21 1.346(13) . ?
N4 Zn2 1.999(8) 4_655 ?
N5 C34 1.325(12) . ?
N5 N6 1.384(12) . ?
N5 H5A 0.8800 . ?
N6 C33 1.329(13) . ?
N6 Zn2 1.976(9) 12_554 ?
N7 C46 1.284(13) . ?
N7 N8 1.360(11) . ?
N7 H7B 0.8800 . ?
N8 C45 1.293(15) . ?
N8 Zn3 1.995(8) 3 ?
C1 C2 1.540(15) . ?
C2 C7 1.332(14) . ?
C2 C3 1.379(14) . ?
C3 C4 1.375(14) . ?
C3 H3A 0.9500 . ?
C4 C5 1.381(15) . ?
C4 H4A 0.9500 . ?
C5 C6 1.370(13) . ?
C5 C8 1.510(14) . ?
C6 C7 1.406(15) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C10 1.373(14) . ?
C8 C9 1.381(14) . ?
C9 C11 1.478(15) . ?
C10 C12 1.529(16) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.506(16) . ?
C14 C15 1.384(15) . ?
C14 C19 1.398(15) . ?
C15 C16 1.357(14) . ?
C15 H15A 0.9500 . ?
C16 C17 1.405(14) . ?
C16 H16A 0.9500 . ?
C17 C18 1.414(15) . ?
C17 C20 1.487(15) . ?
C18 C19 1.414(16) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C20 C22 1.343(15) . ?
C20 C21 1.435(14) . ?
C21 C23 1.484(14) . ?
C22 C24 1.484(16) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.495(15) . ?
C26 C27 1.397(15) . ?
C26 C31 1.414(15) . ?
C27 C28 1.396(15) . ?
C27 H27A 0.9500 . ?
C28 C29 1.418(15) . ?
C28 H28A 0.9500 . ?
C29 C30 1.440(15) . ?
C29 C32 1.454(16) . ?
C30 C31 1.341(15) . ?
C30 H30A 0.9500 . ?
C31 H31A 0.9500 . ?
C32 C33 1.415(15) . ?
C32 C34 1.418(15) . ?
C33 C35 1.491(15) . ?
C34 C36 1.450(16) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.507(16) . ?
C38 C43 1.393(15) . ?
C38 C39 1.417(16) . ?
C39 C40 1.388(17) . ?
C39 H39A 0.9500 . ?
C40 C41 1.415(16) . ?
C40 H40A 0.9500 . ?
C41 C42 1.366(17) . ?
C41 C44 1.475(16) . ?
C42 C43 1.421(17) . ?
C42 H42A 0.9500 . ?
C43 H43A 0.9500 . ?
C44 C46 1.412(15) . ?
C44 C45 1.425(16) . ?
C45 C47 1.528(15) . ?
C46 C48 1.532(15) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
O1W H1W 0.8500 . ?
O1W H1W' 0.8501 . ?
O4W H4W 0.8500 . ?
O5W H5W 0.8500 . ?
O5W H5W' 0.8498 . ?
O3W C1W 1.456(10) . ?
O3W H3WA 0.8400 . ?
C1W C2W 1.524(10) . ?
C1W H1WA 0.9900 . ?
C1W H1WB 0.9900 . ?
C2W H5W 1.2553 . ?
C2W H2WA 0.9800 . ?
C2W H2WB 0.9800 . ?
C2W H2WC 0.9800 . ?
C4W O2W 1.458(10) . ?
C4W C3W 1.523(10) . ?
C4W H4WA 0.9900 . ?
C4W H4WB 0.9900 . ?
C3W H3WB 0.9800 . ?
C3W H3WC 0.9800 . ?
C3W H3WD 0.9800 . ?
O2W H1W 1.4194 . ?
O2W H2WD 0.8400 . ?
O6W H6W 0.8500 . ?
O6W H6W' 0.8500 . ?
O7W H7W 0.8498 . ?
O8W H8W 0.8501 . ?

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 101.4(4) . 2_655 ?
O1 Zn1 N1 116.7(3) . 11_454 ?
O1 Zn1 N1 111.9(3) 2_655 11_454 ?
O1 Zn1 N1 111.9(3) . 8_644 ?
O1 Zn1 N1 116.7(3) 2_655 8_644 ?
N1 Zn1 N1 98.9(5) 11_454 8_644 ?
O3 Zn2 O5 105.1(3) . . ?
O3 Zn2 N6 107.7(4) . 16_545 ?
O5 Zn2 N6 110.7(3) . 16_545 ?
O3 Zn2 N4 114.8(3) . 8_644 ?
O5 Zn2 N4 109.3(3) . 8_644 ?
N6 Zn2 N4 109.2(3) 16_545 8_644 ?
O7 Zn3 O7 110.4(6) 14_655 . ?
O7 Zn3 N8 113.4(4) 14_655 11_454 ?
O7 Zn3 N8 103.7(4) . 11_454 ?
O7 Zn3 N8 103.7(4) 14_655 12_654 ?
O7 Zn3 N8 113.4(4) . 12_654 ?
N8 Zn3 N8 112.6(5) 11_454 12_654 ?
C1 O1 Zn1 126.7(8) . . ?
C13 O3 Zn2 127.9(7) . . ?
C25 O5 Zn2 129.7(7) . . ?
C37 O7 Zn3 126.3(9) . . ?
C9 N1 N2 103.1(8) . . ?
C9 N1 Zn1 137.1(7) . 3 ?
N2 N1 Zn1 116.4(6) . 3 ?
C10 N2 N1 114.2(9) . . ?
C10 N2 H2A 122.9 . . ?
N1 N2 H2A 122.9 . . ?
C22 N3 N4 112.2(9) . . ?
C22 N3 H3B 123.9 . . ?
N4 N3 H3B 123.9 . . ?
C21 N4 N3 105.4(8) . . ?
C21 N4 Zn2 134.1(7) . 4_655 ?
N3 N4 Zn2 119.8(7) . 4_655 ?
C34 N5 N6 113.9(9) . . ?
C34 N5 H5A 123.0 . . ?
N6 N5 H5A 123.0 . . ?
C33 N6 N5 103.8(9) . . ?
C33 N6 Zn2 134.5(8) . 12_554 ?
N5 N6 Zn2 121.5(6) . 12_554 ?
C46 N7 N8 112.4(9) . . ?
C46 N7 H7B 123.8 . . ?
N8 N7 H7B 123.8 . . ?
C45 N8 N7 105.8(9) . . ?
C45 N8 Zn3 134.5(8) . 3 ?
N7 N8 Zn3 119.7(7) . 3 ?
O2 C1 O1 126.5(11) . . ?
O2 C1 C2 118.4(11) . . ?
O1 C1 C2 115.0(11) . . ?
C7 C2 C3 118.5(10) . . ?
C7 C2 C1 122.9(10) . . ?
C3 C2 C1 118.5(10) . . ?
C4 C3 C2 120.9(10) . . ?
C4 C3 H3A 119.5 . . ?
C2 C3 H3A 119.5 . . ?
C3 C4 C5 121.1(10) . . ?
C3 C4 H4A 119.5 . . ?
C5 C4 H4A 119.5 . . ?
C6 C5 C4 117.4(10) . . ?
C6 C5 C8 120.0(10) . . ?
C4 C5 C8 122.6(9) . . ?
C5 C6 C7 120.6(11) . . ?
C5 C6 H6A 119.7 . . ?
C7 C6 H6A 119.7 . . ?
C2 C7 C6 121.3(11) . . ?
C2 C7 H7A 119.4 . . ?
C6 C7 H7A 119.4 . . ?
C10 C8 C9 106.8(10) . . ?
C10 C8 C5 126.6(10) . . ?
C9 C8 C5 126.4(10) . . ?
N1 C9 C8 110.1(10) . . ?
N1 C9 C11 119.4(9) . . ?
C8 C9 C11 130.4(10) . . ?
N2 C10 C8 105.7(9) . . ?
N2 C10 C12 122.8(10) . . ?
C8 C10 C12 131.5(10) . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O4 C13 O3 124.3(11) . . ?
O4 C13 C14 118.2(11) . . ?
O3 C13 C14 117.4(10) . . ?
C15 C14 C19 119.4(11) . . ?
C15 C14 C13 121.6(10) . . ?
C19 C14 C13 118.9(11) . . ?
C16 C15 C14 122.1(11) . . ?
C16 C15 H15A 119.0 . . ?
C14 C15 H15A 119.0 . . ?
C15 C16 C17 120.4(11) . . ?
C15 C16 H16A 119.8 . . ?
C17 C16 H16A 119.8 . . ?
C16 C17 C18 118.8(11) . . ?
C16 C17 C20 118.7(10) . . ?
C18 C17 C20 122.2(10) . . ?
C17 C18 C19 119.7(10) . . ?
C17 C18 H18A 120.1 . . ?
C19 C18 H18A 120.1 . . ?
C14 C19 C18 119.5(11) . . ?
C14 C19 H19A 120.3 . . ?
C18 C19 H19A 120.3 . . ?
C22 C20 C21 105.9(10) . . ?
C22 C20 C17 126.6(10) . . ?
C21 C20 C17 127.5(11) . . ?
N4 C21 C20 108.9(9) . . ?
N4 C21 C23 122.4(9) . . ?
C20 C21 C23 128.8(10) . . ?
C20 C22 N3 107.5(10) . . ?
C20 C22 C24 131.7(12) . . ?
N3 C22 C24 120.7(11) . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O6 C25 O5 126.8(11) . . ?
O6 C25 C26 119.0(11) . . ?
O5 C25 C26 114.1(10) . . ?
C27 C26 C31 118.9(10) . . ?
C27 C26 C25 121.2(10) . . ?
C31 C26 C25 119.9(10) . . ?
C28 C27 C26 120.2(10) . . ?
C28 C27 H27A 119.9 . . ?
C26 C27 H27A 119.9 . . ?
C27 C28 C29 120.8(10) . . ?
C27 C28 H28A 119.6 . . ?
C29 C28 H28A 119.6 . . ?
C28 C29 C30 117.4(11) . . ?
C28 C29 C32 120.7(10) . . ?
C30 C29 C32 121.8(10) . . ?
C31 C30 C29 120.8(11) . . ?
C31 C30 H30A 119.6 . . ?
C29 C30 H30A 119.6 . . ?
C30 C31 C26 121.9(12) . . ?
C30 C31 H31A 119.0 . . ?
C26 C31 H31A 119.0 . . ?
C33 C32 C34 104.4(10) . . ?
C33 C32 C29 126.9(11) . . ?
C34 C32 C29 128.6(10) . . ?
N6 C33 C32 112.0(10) . . ?
N6 C33 C35 120.7(10) . . ?
C32 C33 C35 127.3(10) . . ?
N5 C34 C32 105.8(9) . . ?
N5 C34 C36 122.4(10) . . ?
C32 C34 C36 131.7(10) . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O8 C37 O7 123.7(13) . . ?
O8 C37 C38 119.6(13) . . ?
O7 C37 C38 116.6(11) . . ?
C43 C38 C39 117.3(11) . . ?
C43 C38 C37 119.8(11) . . ?
C39 C38 C37 122.8(11) . . ?
C40 C39 C38 121.5(11) . . ?
C40 C39 H39A 119.2 . . ?
C38 C39 H39A 119.2 . . ?
C39 C40 C41 118.7(12) . . ?
C39 C40 H40A 120.7 . . ?
C41 C40 H40A 120.7 . . ?
C42 C41 C40 121.4(12) . . ?
C42 C41 C44 119.3(11) . . ?
C40 C41 C44 119.0(11) . . ?
C41 C42 C43 118.4(12) . . ?
C41 C42 H42A 120.8 . . ?
C43 C42 H42A 120.8 . . ?
C38 C43 C42 122.0(11) . . ?
C38 C43 H43A 119.0 . . ?
C42 C43 H43A 119.0 . . ?
C46 C44 C45 101.9(10) . . ?
C46 C44 C41 128.2(10) . . ?
C45 C44 C41 129.8(11) . . ?
N8 C45 C44 111.6(10) . . ?
N8 C45 C47 121.4(11) . . ?
C44 C45 C47 127.0(12) . . ?
N7 C46 C44 108.3(9) . . ?
N7 C46 C48 123.3(10) . . ?
C44 C46 C48 128.3(10) . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
H1W O1W H1W' 148.5 . . ?
H5W O5W H5W' 131.2 . . ?
C1W O3W H3WA 109.5 . . ?
O3W C1W C2W 153(4) . . ?
O3W C1W H1WA 98.2 . . ?
C2W C1W H1WA 98.2 . . ?
O3W C1W H1WB 98.2 . . ?
C2W C1W H1WB 98.2 . . ?
H1WA C1W H1WB 103.8 . . ?
C1W C2W H5W 155.2 . . ?
C1W C2W H2WA 109.5 . . ?
H5W C2W H2WA 46.3 . . ?
C1W C2W H2WB 109.5 . . ?
H5W C2W H2WB 80.2 . . ?
H2WA C2W H2WB 109.5 . . ?
C1W C2W H2WC 109.5 . . ?
H5W C2W H2WC 87.4 . . ?
H2WA C2W H2WC 109.5 . . ?
H2WB C2W H2WC 109.5 . . ?
O2W C4W C3W 150(4) . . ?
O2W C4W H4WA 99.2 . . ?
C3W C4W H4WA 99.2 . . ?
O2W C4W H4WB 99.2 . . ?
C3W C4W H4WB 99.2 . . ?
H4WA C4W H4WB 104.0 . . ?
C4W C3W H3WB 109.5 . . ?
C4W C3W H3WC 109.5 . . ?
H3WB C3W H3WC 109.5 . . ?
C4W C3W H3WD 109.5 . . ?
H3WB C3W H3WD 109.5 . . ?
H3WC C3W H3WD 109.5 . . ?
C4W O2W H1W 100.9 . . ?
C4W O2W H2WD 109.5 . . ?
H1W O2W H2WD 67.5 . . ?
H6W O6W H6W' 139.2 . . ?

_diffrn_measured_fraction_theta_max 0.958
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.958
_refine_diff_density_max         0.862
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.125
_database_code_depnum_ccdc_archive 'CCDC 1004622'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H22 N4 O4 Zn'
_chemical_formula_weight         495.83

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           tetragonal
_symmetry_space_group_name_H-M   I4(1)/acd

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z'
'x, -y, -z+1/2'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+3/4, x+5/4, -z+5/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z'
'-x, y, z-1/2'
'-y-1/4, -x-3/4, z-3/4'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'-y+1/4, -x-1/4, z-1/4'
'y+1/4, x+1/4, z+1/4'

_cell_length_a                   15.2355(8)
_cell_length_b                   15.2355(8)
_cell_length_c                   39.1054(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     9077.2(8)
_cell_formula_units_Z            16
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4096
_exptl_absorpt_coefficient_mu    1.121
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8069
_exptl_absorpt_correction_T_max  0.8962
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(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
_diffrn_measurement_method       '/w can'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21550
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         26.50
_reflns_number_total             2352
_reflns_number_gt                1881
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0693P)²+10.5690P] where P=(Fo²+2Fc²)/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         2352
_refine_ls_number_parameters     152
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.1135
_refine_ls_wR_factor_gt          0.1055
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_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
Zn1 Zn 0.5000 0.2500 0.217422(8) 0.01921(15) Uani 1 2 d S . .
O1 O 0.28886(11) 0.29301(12) 0.20191(4) 0.0363(4) Uani 1 1 d . . .
O2 O 0.40711(10) 0.21631(10) 0.18604(4) 0.0286(4) Uani 1 1 d . . .
N1 N 0.09343(12) 0.20788(11) 0.00045(4) 0.0246(4) Uani 1 1 d . . .
N2 N 0.11475(12) 0.12175(11) 0.00405(4) 0.0226(4) Uani 1 1 d . . .
H2B H 0.0944 0.0851 -0.0117 0.027 Uiso 1 1 d R . .
C1 C 0.33110(14) 0.24846(14) 0.18107(5) 0.0236(5) Uani 1 1 d . . .
C2 C 0.28989(15) 0.23077(15) 0.14680(5) 0.0244(5) Uani 1 1 d . . .
C3 C 0.33132(16) 0.17922(17) 0.12253(5) 0.0314(6) Uani 1 1 d . . .
H3A H 0.3861 0.1525 0.1277 0.038 Uiso 1 1 calc R . .
C4 C 0.29280(16) 0.16638(17) 0.09057(5) 0.0324(5) Uani 1 1 d . . .
H4A H 0.3220 0.1313 0.0740 0.039 Uiso 1 1 calc R . .
C5 C 0.21255(15) 0.20396(14) 0.08260(5) 0.0252(5) Uani 1 1 d . . .
C6 C 0.17151(17) 0.25474(17) 0.10714(6) 0.0370(6) Uani 1 1 d . . .
H6A H 0.1163 0.2807 0.1022 0.044 Uiso 1 1 calc R . .
C7 C 0.20974(18) 0.26836(18) 0.13882(7) 0.0393(6) Uani 1 1 d . . .
H7A H 0.1807 0.3039 0.1553 0.047 Uiso 1 1 calc R . .
C8 C 0.16974(15) 0.18819(14) 0.04905(5) 0.0250(5) Uani 1 1 d . . .
C9 C 0.12660(17) 0.24882(14) 0.02800(5) 0.0280(5) Uani 1 1 d . . .
C10 C 0.16080(15) 0.10723(15) 0.03304(5) 0.0231(5) Uani 1 1 d . . .
C11 C 0.1142(2) 0.34578(17) 0.03215(7) 0.0498(8) Uani 1 1 d . . .
H11A H 0.1161 0.3741 0.0097 0.075 Uiso 1 1 calc R . .
H11B H 0.1611 0.3695 0.0466 0.075 Uiso 1 1 calc R . .
H11C H 0.0572 0.3572 0.0429 0.075 Uiso 1 1 calc R . .
C12 C 0.19131(16) 0.01929(15) 0.04287(5) 0.0292(5) Uani 1 1 d . . .
H12A H 0.1555 -0.0252 0.0313 0.044 Uiso 1 1 calc R . .
H12B H 0.1859 0.0122 0.0677 0.044 Uiso 1 1 calc R . .
H12C H 0.2529 0.0122 0.0361 0.044 Uiso 1 1 calc R . .


_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 O2 1.9424(14) 10_554 ?
Zn1 O2 1.9424(14) . ?
Zn1 N1 2.0263(17) 23_666 ?
Zn1 N1 2.0263(17) 32 ?
O1 C1 1.241(3) . ?
O2 C1 1.272(3) . ?
N1 C9 1.344(3) . ?
N1 N2 1.359(2) . ?
N1 Zn1 2.0263(17) 31_565 ?
N2 C10 1.352(3) . ?
N2 H2B 0.8871 . ?
C1 C2 1.504(3) . ?
C2 C3 1.384(3) . ?
C2 C7 1.384(3) . ?
C3 C4 1.395(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.386(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.382(3) . ?
C5 C8 1.485(3) . ?
C6 C7 1.385(3) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C10 1.390(3) . ?
C8 C9 1.401(3) . ?
C9 C11 1.498(3) . ?
C10 C12 1.469(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 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
O2 Zn1 O2 101.62(9) 10_554 . ?
O2 Zn1 N1 110.95(6) 10_554 23_666 ?
O2 Zn1 N1 116.61(7) . 23_666 ?
O2 Zn1 N1 116.61(7) 10_554 32 ?
O2 Zn1 N1 110.96(6) . 32 ?
N1 Zn1 N1 100.81(10) 23_666 32 ?
C1 O2 Zn1 131.14(14) . . ?
C9 N1 N2 105.98(17) . . ?
C9 N1 Zn1 128.93(15) . 31_565 ?
N2 N1 Zn1 122.66(13) . 31_565 ?
C10 N2 N1 111.65(17) . . ?
C10 N2 H2B 131.4 . . ?
N1 N2 H2B 116.9 . . ?
O1 C1 O2 125.6(2) . . ?
O1 C1 C2 117.82(19) . . ?
O2 C1 C2 116.55(19) . . ?
C3 C2 C7 118.8(2) . . ?
C3 C2 C1 121.5(2) . . ?
C7 C2 C1 119.7(2) . . ?
C2 C3 C4 120.1(2) . . ?
C2 C3 H3A 119.9 . . ?
C4 C3 H3A 119.9 . . ?
C5 C4 C3 121.0(2) . . ?
C5 C4 H4A 119.5 . . ?
C3 C4 H4A 119.5 . . ?
C6 C5 C4 118.3(2) . . ?
C6 C5 C8 120.4(2) . . ?
C4 C5 C8 121.3(2) . . ?
C5 C6 C7 121.0(2) . . ?
C5 C6 H6A 119.5 . . ?
C7 C6 H6A 119.5 . . ?
C6 C7 C2 120.7(2) . . ?
C6 C7 H7A 119.6 . . ?
C2 C7 H7A 119.6 . . ?
C10 C8 C9 105.94(18) . . ?
C10 C8 C5 125.77(19) . . ?
C9 C8 C5 128.21(19) . . ?
N1 C9 C8 109.97(19) . . ?
N1 C9 C11 119.8(2) . . ?
C8 C9 C11 130.2(2) . . ?
N2 C10 C8 106.5(2) . . ?
N2 C10 C12 122.20(19) . . ?
C8 C10 C12 131.34(19) . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.812
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.076
_database_code_depnum_ccdc_archive 'CCDC 1004623'
