# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 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_dy
#TrackingRef '1.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H42 N6 O16 Zn2'
_chemical_formula_weight         1017.56

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_H-M   C2/c

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                   20.3296(18)
_cell_length_b                   10.0183(9)
_cell_length_c                   20.7795(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.9250(10)
_cell_angle_gamma                90.00
_cell_volume                     4107.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2096
_exptl_absorpt_coefficient_mu    1.253
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8745
_exptl_absorpt_correction_T_max  0.9516
_exptl_absorpt_process_details   'SADABS (Sheldrick,1996)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12547
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0605
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.02
_diffrn_reflns_theta_max         27.49
_reflns_number_total             4709
_reflns_number_gt                3372
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.0600P)^2^+8.0033P] 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         4709
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0602
_refine_ls_wR_factor_ref         0.1617
_refine_ls_wR_factor_gt          0.1417
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_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
C1 C 0.1262(2) 0.8426(4) 0.2327(2) 0.0339(9) Uani 1 1 d . . .
C2 C 0.08128(19) 0.7250(4) 0.20726(19) 0.0306(8) Uani 1 1 d . . .
C3 C 0.01666(19) 0.7456(4) 0.1658(2) 0.0337(9) Uani 1 1 d . . .
H3 H 0.0016 0.8318 0.1538 0.040 Uiso 1 1 calc R . .
C4 C -0.02455(19) 0.6373(4) 0.1429(2) 0.0324(8) Uani 1 1 d . . .
C5 C -0.00229(19) 0.5085(4) 0.1614(2) 0.0335(9) Uani 1 1 d . . .
H5 H -0.0303 0.4361 0.1460 0.040 Uiso 1 1 calc R . .
C6 C 0.06148(19) 0.4873(4) 0.2025(2) 0.0320(8) Uani 1 1 d . . .
C7 C 0.10308(19) 0.5965(4) 0.2259(2) 0.0331(9) Uani 1 1 d . . .
H7 H 0.1456 0.5829 0.2542 0.040 Uiso 1 1 calc R . .
C8 C 0.0847(2) 0.3480(4) 0.2235(2) 0.0373(9) Uani 1 1 d . . .
C9 C -0.1157(2) 0.7794(4) 0.0859(2) 0.0405(10) Uani 1 1 d . . .
H9A H -0.0866 0.8291 0.0637 0.049 Uiso 1 1 calc R . .
H9B H -0.1183 0.8272 0.1258 0.049 Uiso 1 1 calc R . .
C10 C -0.1849(2) 0.7643(4) 0.0411(2) 0.0373(9) Uani 1 1 d . . .
C11 C -0.1950(2) 0.7596(4) -0.0270(2) 0.0448(11) Uani 1 1 d . . .
H11 H -0.1579 0.7667 -0.0457 0.054 Uiso 1 1 calc R . .
C12 C -0.2409(2) 0.7557(4) 0.0680(2) 0.0438(10) Uani 1 1 d . . .
H12 H -0.2353 0.7602 0.1137 0.053 Uiso 1 1 calc R . .
C13 C 0.1945(2) 1.1102(4) 0.4202(2) 0.0435(10) Uani 1 1 d . . .
H13 H 0.1529 1.1285 0.4295 0.052 Uiso 1 1 calc R . .
C14 C 0.2684(2) 1.0681(5) 0.3669(2) 0.0481(11) Uani 1 1 d . . .
H14 H 0.2898 1.0508 0.3330 0.058 Uiso 1 1 calc R . .
C15 C 0.3720(2) 1.0612(6) 0.4617(3) 0.0597(14) Uani 1 1 d . . .
H15A H 0.3934 1.0084 0.4333 0.072 Uiso 1 1 calc R . .
H15B H 0.3782 1.0148 0.5037 0.072 Uiso 1 1 calc R . .
C16 C 0.4067(2) 1.1953(5) 0.4737(2) 0.0496(12) Uani 1 1 d . . .
C17 C 0.3813(2) 1.3096(5) 0.4398(3) 0.0563(13) Uani 1 1 d . . .
H17 H 0.3392 1.3074 0.4099 0.068 Uiso 1 1 calc R . .
C18 C 0.4175(2) 1.4269(5) 0.4497(3) 0.0574(13) Uani 1 1 d . . .
H18 H 0.3994 1.5020 0.4255 0.069 Uiso 1 1 calc R . .
C19 C 0.4804(2) 1.4370(5) 0.4951(2) 0.0483(12) Uani 1 1 d . . .
C20 C 0.5043(2) 1.3206(6) 0.5304(3) 0.0647(16) Uani 1 1 d . . .
H20 H 0.5455 1.3226 0.5619 0.078 Uiso 1 1 calc R . .
C21 C 0.4680(2) 1.2034(6) 0.5192(3) 0.0638(16) Uani 1 1 d . . .
H21 H 0.4854 1.1277 0.5432 0.077 Uiso 1 1 calc R . .
N1 N 0.20357(18) 1.0922(3) 0.35809(19) 0.0416(9) Uani 1 1 d . . .
N2 N 0.2523(2) 1.0984(4) 0.4661(2) 0.0563(11) Uani 1 1 d . . .
N3 N 0.29940(18) 1.0719(4) 0.4310(2) 0.0480(9) Uani 1 1 d . . .
O1 O 0.18654(15) 0.8262(3) 0.25932(17) 0.0502(8) Uani 1 1 d . . .
O2 O 0.09578(14) 0.9550(3) 0.22454(16) 0.0455(8) Uani 1 1 d . . .
O3 O 0.13204(15) 0.3301(3) 0.27385(17) 0.0525(9) Uani 1 1 d . . .
O4 O 0.05586(15) 0.2514(3) 0.19014(18) 0.0506(8) Uani 1 1 d . . .
O5 O -0.08877(14) 0.6470(3) 0.10243(16) 0.0441(8) Uani 1 1 d . . .
O6 O 0.21039(16) 1.1417(3) 0.21366(18) 0.0528(8) Uani 1 1 d . . .
O7 O 0.05564(18) 1.0978(4) 0.3254(2) 0.0643(10) Uani 1 1 d . . .
O8 O 0.2641(2) 0.9576(4) 0.1369(2) 0.0830(13) Uani 1 1 d . . .
Zn1 Zn 0.13511(2) 1.12036(4) 0.26855(3) 0.03776(18) 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 0.036(2) 0.0255(19) 0.037(2) -0.0011(16) 0.0036(17) -0.0014(16)
C2 0.031(2) 0.0247(18) 0.035(2) -0.0035(15) 0.0049(16) -0.0006(15)
C3 0.032(2) 0.027(2) 0.037(2) -0.0003(15) -0.0010(16) 0.0025(15)
C4 0.0269(19) 0.031(2) 0.036(2) 0.0005(16) -0.0002(16) 0.0014(15)
C5 0.031(2) 0.0235(19) 0.042(2) -0.0020(16) 0.0021(17) 0.0007(15)
C6 0.033(2) 0.0246(19) 0.038(2) -0.0001(15) 0.0078(16) 0.0032(15)
C7 0.0255(19) 0.0286(19) 0.042(2) -0.0035(16) 0.0028(16) -0.0004(15)
C8 0.032(2) 0.028(2) 0.053(3) 0.0019(18) 0.0115(19) -0.0001(16)
C9 0.036(2) 0.026(2) 0.054(3) 0.0046(18) -0.0013(19) 0.0029(17)
C10 0.031(2) 0.027(2) 0.048(3) 0.0036(17) -0.0017(18) 0.0021(16)
C11 0.036(2) 0.050(3) 0.047(3) 0.004(2) 0.0074(19) -0.003(2)
C12 0.039(2) 0.051(3) 0.038(2) 0.0040(19) 0.0025(18) -0.003(2)
C13 0.038(2) 0.048(3) 0.044(3) -0.0040(19) 0.008(2) 0.005(2)
C14 0.038(2) 0.055(3) 0.048(3) 0.005(2) 0.006(2) 0.010(2)
C15 0.041(3) 0.069(4) 0.059(3) 0.005(3) -0.007(2) 0.010(2)
C16 0.035(2) 0.068(3) 0.041(3) 0.002(2) 0.0022(19) 0.005(2)
C17 0.046(3) 0.061(3) 0.051(3) -0.010(2) -0.010(2) 0.016(2)
C18 0.051(3) 0.056(3) 0.052(3) -0.007(2) -0.013(2) 0.016(2)
C19 0.029(2) 0.076(4) 0.038(2) 0.000(2) 0.0041(18) 0.007(2)
C20 0.030(2) 0.104(5) 0.054(3) 0.032(3) -0.002(2) -0.002(3)
C21 0.039(3) 0.088(4) 0.058(3) 0.037(3) 0.000(2) -0.005(3)
N1 0.036(2) 0.0320(19) 0.053(2) 0.0003(16) 0.0024(16) 0.0044(15)
N2 0.060(3) 0.054(3) 0.054(3) -0.007(2) 0.011(2) 0.000(2)
N3 0.038(2) 0.054(2) 0.048(2) 0.0030(18) 0.0014(17) 0.0077(18)
O1 0.0333(16) 0.0369(17) 0.071(2) -0.0053(15) -0.0066(15) -0.0020(13)
O2 0.0381(16) 0.0274(15) 0.062(2) 0.0000(14) -0.0052(14) 0.0005(12)
O3 0.050(2) 0.0334(17) 0.063(2) 0.0059(15) -0.0071(16) 0.0105(14)
O4 0.0429(17) 0.0227(15) 0.082(3) 0.0014(14) 0.0059(16) -0.0034(13)
O5 0.0295(15) 0.0278(15) 0.063(2) 0.0003(13) -0.0114(13) 0.0001(12)
O6 0.0467(19) 0.049(2) 0.065(2) -0.0036(16) 0.0172(17) -0.0109(15)
O7 0.054(2) 0.066(2) 0.079(3) 0.0219(19) 0.0268(19) 0.0196(18)
O8 0.093(3) 0.060(3) 0.080(3) -0.009(2) -0.011(2) 0.008(2)
Zn1 0.0345(3) 0.0239(3) 0.0498(3) 0.00040(19) 0.0001(2) -0.00060(19)

_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 O1 1.230(5) . ?
C1 O2 1.276(5) . ?
C1 C2 1.507(5) . ?
C2 C7 1.386(5) . ?
C2 C3 1.402(5) . ?
C3 C4 1.383(5) . ?
C4 O5 1.375(5) . ?
C4 C5 1.391(5) . ?
C5 C6 1.387(5) . ?
C6 C7 1.396(5) . ?
C6 C8 1.504(5) . ?
C8 O4 1.252(5) . ?
C8 O3 1.252(5) . ?
C8 Zn1 2.582(4) 1_545 ?
C9 O5 1.444(4) . ?
C9 C10 1.497(5) . ?
C10 C11 1.382(6) . ?
C10 C12 1.386(6) . ?
C11 C12 1.384(6) 7_465 ?
C12 C11 1.384(6) 7_465 ?
C13 N2 1.327(6) . ?
C13 N1 1.360(6) . ?
C14 N1 1.309(5) . ?
C14 N3 1.329(6) . ?
C15 N3 1.465(6) . ?
C15 C16 1.510(7) . ?
C16 C21 1.374(6) . ?
C16 C17 1.377(7) . ?
C17 C18 1.375(7) . ?
C18 C19 1.397(6) . ?
C19 C20 1.401(7) . ?
C19 C19 1.482(10) 5_686 ?
C20 C21 1.376(8) . ?
N1 Zn1 2.057(4) . ?
N2 N3 1.362(5) . ?
O2 Zn1 1.967(3) . ?
O3 Zn1 2.106(3) 1_545 ?
O4 Zn1 2.389(3) 1_545 ?
O6 Zn1 2.128(3) . ?
O7 Zn1 2.230(3) . ?
Zn1 O3 2.106(3) 1_565 ?
Zn1 O4 2.389(3) 1_565 ?
Zn1 C8 2.582(4) 1_565 ?

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 C1 O2 125.3(4) . . ?
O1 C1 C2 120.5(4) . . ?
O2 C1 C2 114.2(3) . . ?
C7 C2 C3 119.9(3) . . ?
C7 C2 C1 120.1(3) . . ?
C3 C2 C1 120.0(3) . . ?
C4 C3 C2 119.8(3) . . ?
O5 C4 C3 124.2(3) . . ?
O5 C4 C5 115.6(3) . . ?
C3 C4 C5 120.2(4) . . ?
C6 C5 C4 120.4(4) . . ?
C5 C6 C7 119.5(3) . . ?
C5 C6 C8 120.2(3) . . ?
C7 C6 C8 120.3(4) . . ?
C2 C7 C6 120.2(4) . . ?
O4 C8 O3 121.0(4) . . ?
O4 C8 C6 119.0(4) . . ?
O3 C8 C6 120.0(4) . . ?
O4 C8 Zn1 67.0(2) . 1_545 ?
O3 C8 Zn1 54.0(2) . 1_545 ?
C6 C8 Zn1 173.9(3) . 1_545 ?
O5 C9 C10 107.5(3) . . ?
C11 C10 C12 118.6(4) . . ?
C11 C10 C9 121.7(4) . . ?
C12 C10 C9 119.7(4) . . ?
C12 C11 C10 121.3(4) 7_465 . ?
C11 C12 C10 120.1(4) 7_465 . ?
N2 C13 N1 111.8(4) . . ?
N1 C14 N3 110.7(4) . . ?
N3 C15 C16 112.9(4) . . ?
C21 C16 C17 118.0(5) . . ?
C21 C16 C15 118.5(5) . . ?
C17 C16 C15 123.6(4) . . ?
C16 C17 C18 120.9(5) . . ?
C17 C18 C19 122.2(5) . . ?
C18 C19 C20 116.0(5) . . ?
C18 C19 C19 122.0(6) . 5_686 ?
C20 C19 C19 121.9(5) . 5_686 ?
C21 C20 C19 121.1(4) . . ?
C16 C21 C20 121.8(5) . . ?
C14 N1 C13 104.7(4) . . ?
C14 N1 Zn1 126.2(3) . . ?
C13 N1 Zn1 128.6(3) . . ?
C13 N2 N3 104.4(4) . . ?
C14 N3 N2 108.5(4) . . ?
C14 N3 C15 128.3(4) . . ?
N2 N3 C15 123.0(4) . . ?
C1 O2 Zn1 123.5(3) . . ?
C8 O3 Zn1 97.2(3) . 1_545 ?
C8 O4 Zn1 84.1(3) . 1_545 ?
C4 O5 C9 117.4(3) . . ?
O2 Zn1 N1 114.57(13) . . ?
O2 Zn1 O3 148.32(12) . 1_565 ?
N1 Zn1 O3 96.40(13) . 1_565 ?
O2 Zn1 O6 95.73(13) . . ?
N1 Zn1 O6 94.66(14) . . ?
O3 Zn1 O6 87.82(13) 1_565 . ?
O2 Zn1 O7 84.00(14) . . ?
N1 Zn1 O7 85.74(15) . . ?
O3 Zn1 O7 92.25(13) 1_565 . ?
O6 Zn1 O7 179.59(14) . . ?
O2 Zn1 O4 90.78(11) . 1_565 ?
N1 Zn1 O4 152.93(13) . 1_565 ?
O3 Zn1 O4 57.59(11) 1_565 1_565 ?
O6 Zn1 O4 91.90(13) . 1_565 ?
O7 Zn1 O4 87.79(12) . 1_565 ?
O2 Zn1 C8 119.62(13) . 1_565 ?
N1 Zn1 C8 124.89(14) . 1_565 ?
O3 Zn1 C8 28.76(12) 1_565 1_565 ?
O6 Zn1 C8 89.46(13) . 1_565 ?
O7 Zn1 C8 90.40(13) . 1_565 ?
O4 Zn1 C8 28.84(11) 1_565 1_565 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.088
_database_code_depnum_ccdc_archive 'CCDC 922779'
#######################################################################
#
#                 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.
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data_d
#TrackingRef '2.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H46 N12 O10 Zn2'
_chemical_formula_weight         1225.83

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           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1203(19)
_cell_length_b                   12.479(2)
_cell_length_c                   12.856(2)
_cell_angle_alpha                114.531(2)
_cell_angle_beta                 100.790(2)
_cell_angle_gamma                92.305(2)
_cell_volume                     1438.2(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             630
_exptl_absorpt_coefficient_mu    0.904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9151
_exptl_absorpt_correction_T_max  0.9734
_exptl_absorpt_process_details   'SADABS (Sheldrick,1996)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7217
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0703
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4942
_reflns_number_gt                3381
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.1570P)^2^+0.9338P] 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     SHELXL
_refine_ls_extinction_coef       0.010(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         4942
_refine_ls_number_parameters     380
_refine_ls_number_restraints     603
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0806
_refine_ls_wR_factor_ref         0.2581
_refine_ls_wR_factor_gt          0.2360
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.075
_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
C1 C 0.2588(6) 0.6759(6) 0.1626(6) 0.0327(12) Uani 1 1 d U . .
C2 C 0.1272(6) 0.6119(6) 0.1572(5) 0.0319(12) Uani 1 1 d U . .
C3 C 0.0132(6) 0.6708(6) 0.1657(5) 0.0318(12) Uani 1 1 d U . .
H3 H 0.0183 0.7505 0.1747 0.038 Uiso 1 1 calc R . .
C4 C -0.1079(6) 0.6112(6) 0.1607(5) 0.0314(12) Uani 1 1 d U . .
C5 C -0.2304(6) 0.6772(6) 0.1697(6) 0.0355(13) Uani 1 1 d U . .
C6 C -0.1175(6) 0.4953(5) 0.1463(6) 0.0332(12) Uani 1 1 d U . .
H6 H -0.2008 0.4562 0.1449 0.040 Uiso 1 1 calc R . .
C7 C -0.0037(6) 0.4360(6) 0.1337(6) 0.0340(12) Uani 1 1 d U . .
C8 C 0.1183(6) 0.4944(6) 0.1398(5) 0.0325(12) Uani 1 1 d U . .
H8 H 0.1960 0.4541 0.1322 0.039 Uiso 1 1 calc R . .
C9 C 0.0887(7) 0.2524(6) 0.0826(7) 0.0447(14) Uani 1 1 d U . .
H9A H 0.1661 0.2793 0.1513 0.054 Uiso 1 1 calc R . .
H9B H 0.1192 0.2647 0.0191 0.054 Uiso 1 1 calc R . .
C10 C 0.0392(7) 0.1217(6) 0.0416(7) 0.0474(16) Uani 1 1 d DU . .
C13 C 1.6049(8) 1.2387(7) 0.0615(7) 0.0531(18) Uani 1 1 d U . .
H13 H 1.6460 1.1708 0.0213 0.064 Uiso 1 1 calc R . .
C14 C 1.4931(7) 1.3826(6) 0.0925(6) 0.0392(14) Uani 1 1 d U . .
H14 H 1.4392 1.4404 0.0843 0.047 Uiso 1 1 calc R . .
C15 C 1.5358(8) 1.4637(7) 0.3118(6) 0.0495(15) Uani 1 1 d U . .
H15A H 1.5214 1.5422 0.3131 0.059 Uiso 1 1 calc R . .
H15B H 1.6218 1.4741 0.3685 0.059 Uiso 1 1 calc R . .
C16 C 1.4214(7) 1.4204(7) 0.3492(6) 0.0443(14) Uani 1 1 d U . .
C17 C 1.3126(8) 1.4866(7) 0.3700(6) 0.0484(15) Uani 1 1 d U . .
H17 H 1.3147 1.5605 0.3651 0.058 Uiso 1 1 calc R . .
C18 C 0.6662(8) 0.9575(7) 0.3596(7) 0.0598(19) Uani 1 1 d U . .
H18 H 0.7520 0.9303 0.3534 0.072 Uiso 1 1 calc R . .
C19 C 0.4613(9) 0.9709(8) 0.3295(7) 0.064(2) Uani 1 1 d U . .
H19 H 0.3666 0.9509 0.2963 0.077 Uiso 1 1 calc R . .
C20 C 0.7472(8) 1.1578(8) 0.5341(7) 0.0626(18) Uani 1 1 d U . .
H20A H 0.7853 1.1306 0.5943 0.075 Uiso 1 1 calc R . .
H20B H 0.6979 1.2256 0.5710 0.075 Uiso 1 1 calc R . .
C21 C 0.8626(8) 1.1998(7) 0.4946(7) 0.0566(17) Uani 1 1 d U . .
C22 C 0.9929(8) 1.1930(7) 0.5441(7) 0.0577(16) Uani 1 1 d U . .
H22 H 1.0085 1.1570 0.5967 0.069 Uiso 1 1 calc R . .
C23 C 1.0999(8) 1.2386(7) 0.5171(7) 0.0554(15) Uani 1 1 d U . .
H23 H 1.1898 1.2344 0.5521 0.066 Uiso 1 1 calc R . .
C24 C 1.0797(8) 1.2917(7) 0.4383(6) 0.0495(14) Uani 1 1 d U . .
C25 C 0.9469(8) 1.2945(7) 0.3867(7) 0.0563(16) Uani 1 1 d U . .
H25 H 0.9298 1.3288 0.3326 0.068 Uiso 1 1 calc R . .
C26 C 0.8398(8) 1.2472(7) 0.4145(7) 0.0584(17) Uani 1 1 d U . .
H26 H 0.7493 1.2475 0.3777 0.070 Uiso 1 1 calc R . .
C27 C 1.1986(7) 1.3393(7) 0.4106(6) 0.0456(14) Uani 1 1 d U . .
C28 C 1.3079(8) 1.2757(7) 0.3925(6) 0.0514(15) Uani 1 1 d U . .
H28 H 1.3085 1.2043 0.4021 0.062 Uiso 1 1 calc R . .
C29 C 1.4173(8) 1.3162(7) 0.3601(6) 0.0494(15) Uani 1 1 d U . .
H29 H 1.4901 1.2702 0.3453 0.059 Uiso 1 1 calc R . .
C30 C 1.2013(8) 1.4440(7) 0.3979(6) 0.0481(14) Uani 1 1 d U . .
H30 H 1.1261 1.4875 0.4083 0.058 Uiso 1 1 calc R . .
N1 N 1.5240(5) 1.2934(5) 0.0053(5) 0.0411(14) Uani 1 1 d . . .
N2 N 1.6201(7) 1.2891(7) 0.1760(6) 0.0636(19) Uani 1 1 d . . .
N3 N 1.5475(6) 1.3809(5) 0.1931(5) 0.0432(14) Uani 1 1 d . . .
N4 N 0.5533(6) 0.8958(5) 0.2912(5) 0.0458(15) Uani 1 1 d . . .
N5 N 0.5170(8) 1.0761(7) 0.4186(7) 0.076(2) Uani 1 1 d . . .
N6 N 0.6509(6) 1.0609(5) 0.4380(5) 0.0507(16) Uani 1 1 d . . .
O1 O 0.3656(4) 0.6276(4) 0.1716(4) 0.0392(11) Uani 1 1 d . . .
O2 O 0.2616(5) 0.7744(4) 0.1593(5) 0.0504(13) Uani 1 1 d . . .
O3 O -0.2207(5) 0.7776(5) 0.1725(6) 0.0619(16) Uani 1 1 d . . .
O4 O -0.3406(4) 0.6259(4) 0.1715(5) 0.0460(12) Uani 1 1 d . . .
O5 O -0.0217(4) 0.3188(4) 0.1138(4) 0.0431(12) Uani 1 1 d . . .
Zn1 Zn 0.51615(7) 0.72848(7) 0.16280(7) 0.0352(3) Uani 1 1 d . . .
C11 C -0.0767(11) 0.0689(9) -0.0411(10) 0.096(3) Uani 1 1 d DU . .
H11A H -0.1313 0.1145 -0.0709 0.115 Uiso 1 1 calc R . .
C12 C 0.1165(11) 0.0551(8) 0.0834(10) 0.093(3) Uani 1 1 d DU . .
H12A H 0.1980 0.0919 0.1414 0.111 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
C1 0.024(3) 0.033(3) 0.042(3) 0.017(2) 0.008(2) 0.005(2)
C2 0.023(2) 0.033(3) 0.037(3) 0.013(2) 0.006(2) 0.003(2)
C3 0.026(2) 0.032(3) 0.037(3) 0.014(2) 0.007(2) 0.003(2)
C4 0.021(2) 0.035(3) 0.036(3) 0.014(2) 0.007(2) 0.003(2)
C5 0.027(3) 0.036(3) 0.042(3) 0.015(2) 0.008(2) 0.006(2)
C6 0.023(2) 0.032(3) 0.044(3) 0.015(2) 0.009(2) 0.000(2)
C7 0.029(2) 0.031(2) 0.044(3) 0.018(2) 0.009(2) 0.002(2)
C8 0.025(2) 0.033(3) 0.041(3) 0.017(2) 0.006(2) 0.004(2)
C9 0.038(3) 0.033(3) 0.064(3) 0.024(2) 0.006(3) 0.005(2)
C10 0.043(3) 0.033(3) 0.065(4) 0.026(3) 0.001(3) 0.003(3)
C13 0.053(4) 0.053(4) 0.060(4) 0.028(3) 0.017(3) 0.019(3)
C14 0.032(3) 0.040(3) 0.049(3) 0.022(3) 0.010(3) 0.003(3)
C15 0.046(3) 0.053(3) 0.046(3) 0.021(3) 0.007(3) -0.005(3)
C16 0.041(3) 0.049(3) 0.041(3) 0.021(2) 0.004(2) -0.002(2)
C17 0.048(3) 0.048(3) 0.047(3) 0.021(2) 0.004(3) -0.001(3)
C18 0.044(3) 0.054(4) 0.065(4) 0.007(3) 0.021(3) -0.004(3)
C19 0.048(4) 0.060(4) 0.070(4) 0.015(3) 0.010(3) 0.007(3)
C20 0.053(3) 0.061(3) 0.060(3) 0.011(3) 0.020(3) -0.014(3)
C21 0.048(3) 0.056(3) 0.053(3) 0.010(3) 0.017(3) -0.009(3)
C22 0.054(3) 0.062(3) 0.054(3) 0.023(3) 0.012(3) -0.005(3)
C23 0.051(3) 0.061(3) 0.053(3) 0.024(2) 0.012(2) -0.002(3)
C24 0.044(3) 0.053(3) 0.049(3) 0.021(2) 0.011(2) -0.001(2)
C25 0.048(3) 0.059(3) 0.057(3) 0.021(2) 0.009(3) 0.001(3)
C26 0.046(3) 0.060(3) 0.060(3) 0.016(3) 0.014(3) -0.005(3)
C27 0.042(3) 0.051(3) 0.045(3) 0.022(2) 0.010(2) -0.002(2)
C28 0.048(3) 0.051(3) 0.054(3) 0.024(2) 0.006(3) 0.004(3)
C29 0.043(3) 0.054(3) 0.053(3) 0.024(2) 0.014(3) 0.005(3)
C30 0.043(3) 0.051(3) 0.049(3) 0.021(2) 0.007(2) 0.005(2)
N1 0.032(3) 0.037(3) 0.054(4) 0.018(3) 0.015(3) 0.007(2)
N2 0.058(4) 0.079(5) 0.071(5) 0.048(4) 0.013(4) 0.021(4)
N3 0.034(3) 0.050(4) 0.050(4) 0.027(3) 0.008(3) 0.002(3)
N4 0.031(3) 0.040(3) 0.062(4) 0.016(3) 0.015(3) 0.001(3)
N5 0.061(5) 0.049(5) 0.094(6) 0.007(4) 0.015(4) 0.008(4)
N6 0.040(3) 0.046(4) 0.055(4) 0.009(3) 0.017(3) -0.006(3)
O1 0.021(2) 0.040(3) 0.061(3) 0.026(2) 0.009(2) 0.0090(19)
O2 0.034(3) 0.039(3) 0.089(4) 0.038(3) 0.014(3) 0.003(2)
O3 0.037(3) 0.049(3) 0.122(5) 0.051(3) 0.033(3) 0.019(2)
O4 0.016(2) 0.051(3) 0.078(3) 0.031(3) 0.019(2) 0.005(2)
O5 0.032(2) 0.029(2) 0.073(3) 0.025(2) 0.015(2) 0.0057(19)
Zn1 0.0225(4) 0.0343(5) 0.0494(5) 0.0175(4) 0.0108(3) 0.0025(3)
C11 0.078(5) 0.061(4) 0.111(5) 0.019(4) -0.017(4) 0.001(4)
C12 0.077(5) 0.061(4) 0.110(5) 0.022(4) -0.012(4) 0.000(4)

_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 O2 1.246(7) . ?
C1 O1 1.268(7) . ?
C1 C2 1.500(9) . ?
C2 C3 1.390(8) . ?
C2 C8 1.385(9) . ?
C3 C4 1.385(8) . ?
C3 H3 0.9500 . ?
C4 C6 1.376(9) . ?
C4 C5 1.512(8) . ?
C5 O3 1.237(8) . ?
C5 O4 1.273(8) . ?
C6 C7 1.392(8) . ?
C6 H6 0.9500 . ?
C7 O5 1.375(7) . ?
C7 C8 1.381(9) . ?
C8 H8 0.9500 . ?
C9 O5 1.436(8) . ?
C9 C10 1.520(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.353(10) . ?
C10 C12 1.362(10) . ?
C13 N2 1.314(10) . ?
C13 N1 1.376(9) . ?
C13 H13 0.9500 . ?
C14 N3 1.317(8) . ?
C14 N1 1.310(8) . ?
C14 H14 0.9500 . ?
C15 N3 1.477(9) . ?
C15 C16 1.496(10) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C29 1.364(10) . ?
C16 C17 1.403(10) . ?
C17 C30 1.393(10) . ?
C17 H17 0.9500 . ?
C18 N4 1.289(10) . ?
C18 N6 1.304(10) . ?
C18 H18 0.9500 . ?
C19 N5 1.343(11) . ?
C19 N4 1.358(10) . ?
C19 H19 0.9500 . ?
C20 N6 1.467(10) . ?
C20 C21 1.513(11) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C26 1.376(12) . ?
C21 C22 1.375(11) . ?
C22 C23 1.368(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.414(11) . ?
C23 H23 0.9500 . ?
C24 C25 1.392(11) . ?
C24 C27 1.485(10) . ?
C25 C26 1.386(11) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.386(10) . ?
C27 C30 1.382(10) . ?
C28 C29 1.399(10) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
N1 Zn1 2.020(6) 2_775 ?
N2 N3 1.348(9) . ?
N4 Zn1 2.017(6) . ?
N5 N6 1.366(9) . ?
O1 Zn1 1.986(4) . ?
O4 Zn1 1.990(4) 1_455 ?
Zn1 O4 1.990(4) 1_655 ?
Zn1 N1 2.020(6) 2_775 ?
C11 C12 1.422(11) 2 ?
C11 H11A 0.9500 . ?
C12 C11 1.422(11) 2 ?
C12 H12A 0.9500 . ?

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 C1 O1 121.7(6) . . ?
O2 C1 C2 120.1(5) . . ?
O1 C1 C2 118.3(5) . . ?
C3 C2 C8 120.4(6) . . ?
C3 C2 C1 119.1(6) . . ?
C8 C2 C1 120.4(5) . . ?
C2 C3 C4 118.8(6) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C6 C4 C3 121.4(6) . . ?
C6 C4 C5 121.0(6) . . ?
C3 C4 C5 117.6(6) . . ?
O3 C5 O4 122.6(6) . . ?
O3 C5 C4 119.0(6) . . ?
O4 C5 C4 118.4(6) . . ?
C4 C6 C7 119.2(6) . . ?
C4 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
O5 C7 C6 116.4(5) . . ?
O5 C7 C8 123.5(5) . . ?
C6 C7 C8 120.2(6) . . ?
C7 C8 C2 119.9(6) . . ?
C7 C8 H8 120.0 . . ?
C2 C8 H8 120.0 . . ?
O5 C9 C10 108.1(6) . . ?
O5 C9 H9A 110.1 . . ?
C10 C9 H9A 110.1 . . ?
O5 C9 H9B 110.1 . . ?
C10 C9 H9B 110.1 . . ?
H9A C9 H9B 108.4 . . ?
C11 C10 C12 119.5(8) . . ?
C11 C10 C9 120.8(7) . . ?
C12 C10 C9 119.6(7) . . ?
N2 C13 N1 113.7(7) . . ?
N2 C13 H13 123.2 . . ?
N1 C13 H13 123.2 . . ?
N3 C14 N1 110.4(6) . . ?
N3 C14 H14 124.8 . . ?
N1 C14 H14 124.8 . . ?
N3 C15 C16 112.2(6) . . ?
N3 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
N3 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C29 C16 C17 118.8(7) . . ?
C29 C16 C15 122.0(7) . . ?
C17 C16 C15 119.2(7) . . ?
C30 C17 C16 120.0(7) . . ?
C30 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
N4 C18 N6 113.3(7) . . ?
N4 C18 H18 123.4 . . ?
N6 C18 H18 123.4 . . ?
N5 C19 N4 113.6(7) . . ?
N5 C19 H19 123.2 . . ?
N4 C19 H19 123.2 . . ?
N6 C20 C21 113.3(6) . . ?
N6 C20 H20A 108.9 . . ?
C21 C20 H20A 108.9 . . ?
N6 C20 H20B 108.9 . . ?
C21 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
C26 C21 C22 120.3(8) . . ?
C26 C21 C20 121.7(8) . . ?
C22 C21 C20 118.0(8) . . ?
C23 C22 C21 119.5(8) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C24 121.5(8) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C25 C24 C23 118.0(7) . . ?
C25 C24 C27 122.1(7) . . ?
C23 C24 C27 119.8(7) . . ?
C26 C25 C24 119.7(8) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C21 C26 C25 121.0(8) . . ?
C21 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C28 C27 C30 118.6(7) . . ?
C28 C27 C24 119.7(7) . . ?
C30 C27 C24 121.6(7) . . ?
C27 C28 C29 120.4(7) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C16 C29 C28 121.1(7) . . ?
C16 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C17 C30 C27 121.0(7) . . ?
C17 C30 H30 119.5 . . ?
C27 C30 H30 119.5 . . ?
C14 N1 C13 102.7(6) . . ?
C14 N1 Zn1 124.6(5) . 2_775 ?
C13 N1 Zn1 131.8(5) . 2_775 ?
C13 N2 N3 102.5(6) . . ?
C14 N3 N2 110.7(6) . . ?
C14 N3 C15 127.9(6) . . ?
N2 N3 C15 121.4(6) . . ?
C18 N4 C19 102.4(7) . . ?
C18 N4 Zn1 130.1(5) . . ?
C19 N4 Zn1 127.5(5) . . ?
C19 N5 N6 101.6(6) . . ?
C18 N6 N5 108.9(7) . . ?
C18 N6 C20 132.6(7) . . ?
N5 N6 C20 118.4(6) . . ?
C1 O1 Zn1 107.5(4) . . ?
C5 O4 Zn1 107.3(4) . 1_455 ?
C7 O5 C9 116.5(5) . . ?
O4 Zn1 O1 96.83(18) 1_655 . ?
O4 Zn1 N4 115.4(2) 1_655 . ?
O1 Zn1 N4 114.1(2) . . ?
O4 Zn1 N1 104.8(2) 1_655 2_775 ?
O1 Zn1 N1 105.1(2) . 2_775 ?
N4 Zn1 N1 118.0(2) . 2_775 ?
C10 C11 C12 119.7(9) . 2 ?
C10 C11 H11A 120.1 . . ?
C12 C11 H11A 120.1 2 . ?
C10 C12 C11 120.8(9) . 2 ?
C10 C12 H12A 119.6 . . ?
C11 C12 H12A 119.6 2 . ?

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
O2 C1 C2 C3 -9.2(9) . . . . ?
O1 C1 C2 C3 170.1(6) . . . . ?
O2 C1 C2 C8 168.5(6) . . . . ?
O1 C1 C2 C8 -12.2(9) . . . . ?
C8 C2 C3 C4 2.3(9) . . . . ?
C1 C2 C3 C4 -180.0(5) . . . . ?
C2 C3 C4 C6 -0.8(9) . . . . ?
C2 C3 C4 C5 -179.8(6) . . . . ?
C6 C4 C5 O3 -173.9(6) . . . . ?
C3 C4 C5 O3 5.1(9) . . . . ?
C6 C4 C5 O4 4.7(9) . . . . ?
C3 C4 C5 O4 -176.3(6) . . . . ?
C3 C4 C6 C7 -1.5(10) . . . . ?
C5 C4 C6 C7 177.5(6) . . . . ?
C4 C6 C7 O5 -176.9(6) . . . . ?
C4 C6 C7 C8 2.2(10) . . . . ?
O5 C7 C8 C2 178.4(6) . . . . ?
C6 C7 C8 C2 -0.7(10) . . . . ?
C3 C2 C8 C7 -1.6(10) . . . . ?
C1 C2 C8 C7 -179.3(6) . . . . ?
O5 C9 C10 C11 51.0(11) . . . . ?
O5 C9 C10 C12 -133.0(9) . . . . ?
N3 C15 C16 C29 61.4(9) . . . . ?
N3 C15 C16 C17 -116.3(8) . . . . ?
C29 C16 C17 C30 -1.8(11) . . . . ?
C15 C16 C17 C30 176.0(6) . . . . ?
N6 C20 C21 C26 61.3(11) . . . . ?
N6 C20 C21 C22 -120.8(9) . . . . ?
C26 C21 C22 C23 2.9(13) . . . . ?
C20 C21 C22 C23 -175.0(7) . . . . ?
C21 C22 C23 C24 -0.6(13) . . . . ?
C22 C23 C24 C25 -1.2(12) . . . . ?
C22 C23 C24 C27 -179.5(7) . . . . ?
C23 C24 C25 C26 0.7(12) . . . . ?
C27 C24 C25 C26 179.0(7) . . . . ?
C22 C21 C26 C25 -3.4(13) . . . . ?
C20 C21 C26 C25 174.5(7) . . . . ?
C24 C25 C26 C21 1.5(12) . . . . ?
C25 C24 C27 C28 -136.7(8) . . . . ?
C23 C24 C27 C28 41.6(11) . . . . ?
C25 C24 C27 C30 40.9(11) . . . . ?
C23 C24 C27 C30 -140.9(8) . . . . ?
C30 C27 C28 C29 -1.1(11) . . . . ?
C24 C27 C28 C29 176.5(7) . . . . ?
C17 C16 C29 C28 -0.7(11) . . . . ?
C15 C16 C29 C28 -178.5(7) . . . . ?
C27 C28 C29 C16 2.2(11) . . . . ?
C16 C17 C30 C27 2.9(11) . . . . ?
C28 C27 C30 C17 -1.4(11) . . . . ?
C24 C27 C30 C17 -179.0(7) . . . . ?
N3 C14 N1 C13 -1.5(8) . . . . ?
N3 C14 N1 Zn1 -171.8(4) . . . 2_775 ?
N2 C13 N1 C14 1.6(9) . . . . ?
N2 C13 N1 Zn1 170.8(5) . . . 2_775 ?
N1 C13 N2 N3 -1.0(9) . . . . ?
N1 C14 N3 N2 1.0(8) . . . . ?
N1 C14 N3 C15 -178.8(6) . . . . ?
C13 N2 N3 C14 0.0(8) . . . . ?
C13 N2 N3 C15 179.9(7) . . . . ?
C16 C15 N3 C14 93.0(8) . . . . ?
C16 C15 N3 N2 -86.8(8) . . . . ?
N6 C18 N4 C19 2.3(10) . . . . ?
N6 C18 N4 Zn1 -175.9(5) . . . . ?
N5 C19 N4 C18 0.3(10) . . . . ?
N5 C19 N4 Zn1 178.5(6) . . . . ?
N4 C19 N5 N6 -2.5(10) . . . . ?
N4 C18 N6 N5 -4.0(11) . . . . ?
N4 C18 N6 C20 178.1(8) . . . . ?
C19 N5 N6 C18 3.8(10) . . . . ?
C19 N5 N6 C20 -178.0(7) . . . . ?
C21 C20 N6 C18 54.0(13) . . . . ?
C21 C20 N6 N5 -123.7(8) . . . . ?
O2 C1 O1 Zn1 -5.4(8) . . . . ?
C2 C1 O1 Zn1 175.3(4) . . . . ?
O3 C5 O4 Zn1 5.7(8) . . . 1_455 ?
C4 C5 O4 Zn1 -172.8(4) . . . 1_455 ?
C6 C7 O5 C9 170.5(6) . . . . ?
C8 C7 O5 C9 -8.6(9) . . . . ?
C10 C9 O5 C7 -169.1(6) . . . . ?
C1 O1 Zn1 O4 -177.4(4) . . . 1_655 ?
C1 O1 Zn1 N4 60.8(5) . . . . ?
C1 O1 Zn1 N1 -70.1(4) . . . 2_775 ?
C18 N4 Zn1 O4 20.4(8) . . . 1_655 ?
C19 N4 Zn1 O4 -157.3(6) . . . 1_655 ?
C18 N4 Zn1 O1 131.4(7) . . . . ?
C19 N4 Zn1 O1 -46.4(7) . . . . ?
C18 N4 Zn1 N1 -104.5(8) . . . 2_775 ?
C19 N4 Zn1 N1 77.8(7) . . . 2_775 ?
C12 C10 C11 C12 0(2) . . . 2 ?
C9 C10 C11 C12 176.1(10) . . . 2 ?
C11 C10 C12 C11 0(2) . . . 2 ?
C9 C10 C12 C11 -176.1(10) . . . 2 ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         2.093
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.127


_database_code_depnum_ccdc_archive 'CCDC 922780'