# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_v70_c2c
# start Validation Reply Form
_vrf_THETM01_v70_c2c             
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystals have poor quality and diffracted weakly. However, the refined 
structure has a data-to-parameter ratio of 13.3 and therefore we believe 
it is well determined.
;
_vrf_PLAT222_v70_c2c             
;
PROBLEM: Large Non-Solvent    H    Uiso(max)/Uiso(min) ..       10.0 Ratio 
RESPONSE: This is due to disordered atoms which was not resolved in the model.
;
_vrf_PLAT602_v70_c2c             
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info 
RESPONSE: Porous solid.
;
_vrf_RINTA01_v70_c2c             
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: Due to poor crystal quality and very weak diffraction, the Rint value is high.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H22 N4 O8 Zn2'
_chemical_formula_weight         697.26

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  '
_symmetry_space_group_name_Hall  '-C 2yc '

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

_cell_length_a                   16.2326(19)
_cell_length_b                   14.5987(19)
_cell_length_c                   36.175(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.930(9)
_cell_angle_gamma                90.00
_cell_volume                     8540.9(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       irregular
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2832
_exptl_absorpt_coefficient_mu    1.163
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6221
_exptl_absorpt_correction_T_max  0.7419
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            74005
_diffrn_reflns_av_R_equivalents  0.1976
_diffrn_reflns_av_sigmaI/netI    0.0863
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.99
_diffrn_reflns_theta_max         22.21
_reflns_number_total             5295
_reflns_number_gt                3430
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'XPW (Siemens, 1996)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_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 > 2σ(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)+(0.1414P)²+139.8206P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5295
_refine_ls_number_parameters     398
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1355
_refine_ls_R_factor_gt           0.0973
_refine_ls_wR_factor_ref         0.2957
_refine_ls_wR_factor_gt          0.2692
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_restrained_S_all      1.126
_refine_ls_shift/su_max          0.002
_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
C5 C 0.7714(18) 0.484(3) 0.1980(6) 0.194(17) Uani 1 1 d . . .
H5 H 0.7316 0.5195 0.1849 0.232 Uiso 1 1 calc R . .
C1 C 0.8634(16) 0.3814(19) 0.1984(5) 0.145(12) Uani 1 1 d . . .
H1 H 0.8922 0.3371 0.1863 0.174 Uiso 1 1 calc R . .
C4 C 0.7717(18) 0.484(2) 0.2357(5) 0.170(14) Uani 1 1 d . . .
H4 H 0.7279 0.5097 0.2470 0.204 Uiso 1 1 calc R . .
C2 C 0.8699(19) 0.381(2) 0.2372(5) 0.183(16) Uani 1 1 d . . .
H2 H 0.8985 0.3337 0.2497 0.220 Uiso 1 1 calc R . .
Zn1 Zn 0.80850(7) 0.43892(9) 0.12289(3) 0.0222(4) Uani 1 1 d . . .
Zn2 Zn 0.79306(7) 0.43964(9) 0.04038(3) 0.0222(4) Uani 1 1 d . . .
O5 O 0.8830(5) 0.5333(6) 0.0489(2) 0.046(2) Uani 1 1 d . . .
N1 N 0.7780(5) 0.4442(7) -0.0158(2) 0.028(2) Uani 1 1 d . . .
N2 N 0.8204(6) 0.4387(7) 0.1790(2) 0.035(2) Uani 1 1 d . . .
O4 O 0.7094(5) 0.5371(6) 0.0542(2) 0.048(2) Uani 1 1 d . . .
O8 O 0.7061(5) 0.3438(6) 0.0490(2) 0.045(2) Uani 1 1 d . . .
O3 O 0.7221(6) 0.5407(6) 0.1155(2) 0.054(3) Uani 1 1 d . . .
O2 O 0.8916(5) 0.3390(6) 0.1128(2) 0.049(2) Uani 1 1 d . . .
O7 O 0.7157(5) 0.3474(6) 0.1107(2) 0.048(2) Uani 1 1 d . . .
C9 C 0.9870(7) 0.2540(8) 0.0834(3) 0.034(3) Uani 1 1 d . . .
O6 O 0.8952(6) 0.5329(6) 0.1112(3) 0.052(2) Uani 1 1 d . . .
O1 O 0.8846(5) 0.3429(6) 0.0524(2) 0.052(2) Uani 1 1 d . . .
C20 C 1.1138(6) 0.7521(8) 0.0796(3) 0.031(3) Uani 1 1 d . . .
C13 C 0.6214(8) 0.6332(9) 0.0848(3) 0.040(3) Uani 1 1 d . . .
C16 C 0.9146(7) 0.5588(8) 0.0802(3) 0.036(3) Uani 1 1 d . . .
C17 C 0.9857(7) 0.6285(8) 0.0798(3) 0.031(3) Uani 1 1 d . . .
C12 C 0.6889(7) 0.5653(8) 0.0847(3) 0.034(3) Uani 1 1 d . . .
C25 C 0.7630(9) 0.4493(9) -0.0935(3) 0.045(3) Uani 1 1 d . . .
C3 C 0.8367(11) 0.4461(12) 0.2566(4) 0.069(5) Uani 1 1 d . . .
C21 C 1.0798(7) 0.7163(8) 0.0472(3) 0.038(3) Uani 1 1 d . . .
H21 H 1.0997 0.7342 0.0249 0.046 Uiso 1 1 calc R . .
C22 C 1.0163(7) 0.6539(9) 0.0470(3) 0.040(3) Uani 1 1 d . . .
H22 H 0.9940 0.6288 0.0247 0.049 Uiso 1 1 calc R . .
C18 C 1.0220(7) 0.6640(9) 0.1126(3) 0.039(3) Uani 1 1 d . . .
H18 H 1.0032 0.6458 0.1351 0.046 Uiso 1 1 calc R . .
C8 C 0.9158(7) 0.3173(8) 0.0829(3) 0.031(3) Uani 1 1 d . . .
C19 C 1.0843(8) 0.7247(9) 0.1124(3) 0.043(3) Uani 1 1 d . . .
H19 H 1.1077 0.7486 0.1347 0.052 Uiso 1 1 calc R . .
C24 C 0.8131(9) 0.5101(10) -0.0734(3) 0.051(4) Uani 1 1 d . . .
H24 H 0.8427 0.5539 -0.0855 0.062 Uiso 1 1 calc R . .
C10 C 1.0183(9) 0.2123(12) 0.1159(4) 0.069(5) Uani 1 1 d . . .
H10 H 0.9939 0.2237 0.1378 0.083 Uiso 1 1 calc R . .
N3 N 0.7931(10) 0.5119(11) -0.1490(3) 0.077(4) Uani 1 1 d . . .
C15 C 0.5882(13) 0.6771(16) 0.0530(4) 0.119(9) Uani 1 1 d . . .
H15 H 0.6116 0.6659 0.0309 0.142 Uiso 1 1 calc R . .
C28 C 0.7571(10) 0.4489(11) -0.1351(3) 0.055(4) Uani 1 1 d . . .
C26 C 0.7192(9) 0.3852(10) -0.0735(3) 0.050(4) Uani 1 1 d . . .
H26 H 0.6837 0.3434 -0.0860 0.061 Uiso 1 1 calc R . .
N4 N 0.7843(11) 0.4833(12) 0.3125(3) 0.093(5) Uani 1 1 d . . .
C30 C 0.6839(7) 0.3196(8) 0.0797(3) 0.032(3) Uani 1 1 d . . .
C11 C 1.0240(11) 0.2351(14) 0.0527(4) 0.099(8) Uani 1 1 d . . .
H11 H 1.0048 0.2628 0.0304 0.118 Uiso 1 1 calc R . .
C14 C 0.5843(10) 0.6550(11) 0.1163(3) 0.068(5) Uani 1 1 d . . .
H14 H 0.6050 0.6296 0.1388 0.081 Uiso 1 1 calc R . .
C23 C 0.8195(9) 0.5060(10) -0.0345(3) 0.051(4) Uani 1 1 d . . .
H23 H 0.8538 0.5476 -0.0212 0.061 Uiso 1 1 calc R . .
C27 C 0.7294(8) 0.3853(9) -0.0354(3) 0.044(3) Uani 1 1 d . . .
H27 H 0.7009 0.3419 -0.0227 0.053 Uiso 1 1 calc R . .
C6 C 0.8453(14) 0.4551(15) 0.2980(4) 0.095(7) Uani 1 1 d . . .
C29 C 0.7108(14) 0.3790(14) -0.1559(4) 0.099(7) Uani 1 1 d . . .
H29A H 0.7137 0.3895 -0.1820 0.149 Uiso 1 1 calc R . .
H29B H 0.6541 0.3811 -0.1503 0.149 Uiso 1 1 calc R . .
H29C H 0.7337 0.3200 -0.1494 0.149 Uiso 1 1 calc R . .
C7 C 0.921(2) 0.428(4) 0.3173(7) 0.37(4) Uani 1 1 d . . .
H7A H 0.9176 0.4371 0.3434 0.558 Uiso 1 1 calc R . .
H7B H 0.9650 0.4648 0.3091 0.558 Uiso 1 1 calc R . .
H7C H 0.9310 0.3648 0.3125 0.558 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C5 N2 1.28(3) . ?
C5 C4 1.36(3) . ?
C5 H5 0.9300 . ?
C1 N2 1.26(2) . ?
C1 C2 1.40(3) . ?
C1 H1 0.9300 . ?
C4 C3 1.36(3) . ?
C4 H4 0.9300 . ?
C2 C3 1.32(3) . ?
C2 H2 0.9300 . ?
Zn1 N2 2.023(9) . ?
Zn1 O7 2.035(8) . ?
Zn1 O6 2.036(8) . ?
Zn1 O2 2.042(8) . ?
Zn1 O3 2.045(8) . ?
Zn1 Zn2 2.9737(14) . ?
Zn2 O5 2.005(8) . ?
Zn2 N1 2.027(8) . ?
Zn2 O8 2.030(8) . ?
Zn2 O4 2.059(8) . ?
Zn2 O1 2.069(8) . ?
O5 C16 1.258(14) . ?
N1 C27 1.329(15) . ?
N1 C23 1.344(15) . ?
O4 C12 1.248(14) . ?
O8 C30 1.249(13) . ?
O3 C12 1.251(14) . ?
O2 C8 1.225(13) . ?
O7 C30 1.258(13) . ?
C9 C11 1.339(17) . ?
C9 C10 1.382(18) . ?
C9 C8 1.478(15) . ?
O6 C16 1.250(14) . ?
O1 C8 1.231(13) . ?
C20 C21 1.358(16) . ?
C20 C19 1.376(15) . ?
C20 C30 1.505(15) 3 ?
C13 C14 1.370(17) . ?
C13 C15 1.385(19) . ?
C13 C12 1.478(16) . ?
C16 C17 1.540(16) . ?
C17 C22 1.377(15) . ?
C17 C18 1.380(15) . ?
C25 C24 1.370(18) . ?
C25 C26 1.411(18) . ?
C25 C28 1.501(17) . ?
C3 C6 1.50(2) . ?
C21 C22 1.376(16) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C18 C19 1.345(16) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C24 C23 1.402(17) . ?
C24 H24 0.9300 . ?
C10 C14 1.358(19) 3_545 ?
C10 H10 0.9300 . ?
N3 C28 1.220(18) . ?
N3 N4 1.392(17) 6_565 ?
C15 C11 1.34(2) 3_455 ?
C15 H15 0.9300 . ?
C28 C29 1.44(2) . ?
C26 C27 1.375(16) . ?
C26 H26 0.9300 . ?
N4 C6 1.23(2) . ?
N4 N3 1.392(17) 6_566 ?
C30 C20 1.505(15) 3_445 ?
C11 C15 1.34(2) 3_545 ?
C11 H11 0.9300 . ?
C14 C10 1.358(19) 3_455 ?
C14 H14 0.9300 . ?
C23 H23 0.9300 . ?
C27 H27 0.9300 . ?
C6 C7 1.41(3) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?

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
N2 C5 C4 126(2) . . ?
N2 C5 H5 116.9 . . ?
C4 C5 H5 116.9 . . ?
N2 C1 C2 123.4(19) . . ?
N2 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C3 C4 C5 119(2) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C3 C2 C1 122(2) . . ?
C3 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
N2 Zn1 O7 102.9(4) . . ?
N2 Zn1 O6 101.6(4) . . ?
O7 Zn1 O6 155.5(4) . . ?
N2 Zn1 O2 99.8(4) . . ?
O7 Zn1 O2 88.9(4) . . ?
O6 Zn1 O2 88.0(4) . . ?
N2 Zn1 O3 97.9(4) . . ?
O7 Zn1 O3 87.8(4) . . ?
O6 Zn1 O3 87.8(4) . . ?
O2 Zn1 O3 162.3(4) . . ?
N2 Zn1 Zn2 179.3(3) . . ?
O7 Zn1 Zn2 77.7(2) . . ?
O6 Zn1 Zn2 77.8(3) . . ?
O2 Zn1 Zn2 79.8(2) . . ?
O3 Zn1 Zn2 82.5(3) . . ?
O5 Zn2 N1 98.9(3) . . ?
O5 Zn2 O8 162.4(3) . . ?
N1 Zn2 O8 98.7(3) . . ?
O5 Zn2 O4 88.8(4) . . ?
N1 Zn2 O4 101.3(4) . . ?
O8 Zn2 O4 87.5(4) . . ?
O5 Zn2 O1 86.1(4) . . ?
N1 Zn2 O1 104.8(4) . . ?
O8 Zn2 O1 89.7(4) . . ?
O4 Zn2 O1 153.9(3) . . ?
O5 Zn2 Zn1 81.4(2) . . ?
N1 Zn2 Zn1 177.3(3) . . ?
O8 Zn2 Zn1 81.0(2) . . ?
O4 Zn2 Zn1 76.1(2) . . ?
O1 Zn2 Zn1 77.9(2) . . ?
C16 O5 Zn2 125.1(8) . . ?
C27 N1 C23 117.7(10) . . ?
C27 N1 Zn2 121.9(7) . . ?
C23 N1 Zn2 120.3(8) . . ?
C1 N2 C5 112.4(15) . . ?
C1 N2 Zn1 124.0(11) . . ?
C5 N2 Zn1 121.9(11) . . ?
C12 O4 Zn2 132.4(8) . . ?
C30 O8 Zn2 126.1(7) . . ?
C12 O3 Zn1 124.3(8) . . ?
C8 O2 Zn1 127.6(8) . . ?
C30 O7 Zn1 130.2(7) . . ?
C11 C9 C10 117.3(12) . . ?
C11 C9 C8 121.6(11) . . ?
C10 C9 C8 121.1(10) . . ?
C16 O6 Zn1 128.5(8) . . ?
C8 O1 Zn2 128.9(8) . . ?
C21 C20 C19 119.3(10) . . ?
C21 C20 C30 120.3(10) . 3 ?
C19 C20 C30 120.4(10) . 3 ?
C14 C13 C15 114.5(12) . . ?
C14 C13 C12 122.6(11) . . ?
C15 C13 C12 122.9(11) . . ?
O6 C16 O5 127.1(12) . . ?
O6 C16 C17 117.1(11) . . ?
O5 C16 C17 115.8(10) . . ?
C22 C17 C18 118.8(10) . . ?
C22 C17 C16 120.8(10) . . ?
C18 C17 C16 120.3(10) . . ?
O4 C12 O3 124.5(11) . . ?
O4 C12 C13 118.6(10) . . ?
O3 C12 C13 116.8(10) . . ?
C24 C25 C26 117.5(11) . . ?
C24 C25 C28 121.2(12) . . ?
C26 C25 C28 121.3(12) . . ?
C2 C3 C4 109.2(18) . . ?
C2 C3 C6 125.9(17) . . ?
C4 C3 C6 121.3(16) . . ?
C20 C21 C22 120.5(10) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C17 119.9(11) . . ?
C21 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?
C19 C18 C17 120.6(10) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
O2 C8 O1 125.1(11) . . ?
O2 C8 C9 117.3(10) . . ?
O1 C8 C9 117.6(10) . . ?
C18 C19 C20 120.8(11) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C25 C24 C23 119.5(12) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C14 C10 C9 120.8(12) 3_545 . ?
C14 C10 H10 119.6 3_545 . ?
C9 C10 H10 119.6 . . ?
C28 N3 N4 116.0(14) . 6_565 ?
C11 C15 C13 123.2(13) 3_455 . ?
C11 C15 H15 118.4 3_455 . ?
C13 C15 H15 118.4 . . ?
N3 C28 C29 124.5(13) . . ?
N3 C28 C25 114.7(13) . . ?
C29 C28 C25 120.9(13) . . ?
C27 C26 C25 119.3(12) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C6 N4 N3 115.2(16) . 6_566 ?
O8 C30 O7 124.9(11) . . ?
O8 C30 C20 117.3(10) . 3_445 ?
O7 C30 C20 117.8(10) . 3_445 ?
C9 C11 C15 121.7(13) . 3_545 ?
C9 C11 H11 119.1 . . ?
C15 C11 H11 119.1 3_545 . ?
C10 C14 C13 122.5(12) 3_455 . ?
C10 C14 H14 118.7 3_455 . ?
C13 C14 H14 118.7 . . ?
N1 C23 C24 122.5(12) . . ?
N1 C23 H23 118.7 . . ?
C24 C23 H23 118.7 . . ?
N1 C27 C26 123.4(11) . . ?
N1 C27 H27 118.3 . . ?
C26 C27 H27 118.3 . . ?
N4 C6 C7 125.3(17) . . ?
N4 C6 C3 116.5(17) . . ?
C7 C6 C3 118.2(19) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C5 C4 C3 11(6) . . . . ?
N2 C1 C2 C3 -6(5) . . . . ?
O7 Zn1 Zn2 O5 178.7(4) . . . . ?
O6 Zn1 Zn2 O5 -0.1(4) . . . . ?
O2 Zn1 Zn2 O5 -90.3(4) . . . . ?
O3 Zn1 Zn2 O5 89.3(4) . . . . ?
O7 Zn1 Zn2 O8 -1.9(4) . . . . ?
O6 Zn1 Zn2 O8 179.4(4) . . . . ?
O2 Zn1 Zn2 O8 89.2(4) . . . . ?
O3 Zn1 Zn2 O8 -91.2(4) . . . . ?
O7 Zn1 Zn2 O4 87.8(4) . . . . ?
O6 Zn1 Zn2 O4 -91.0(4) . . . . ?
O2 Zn1 Zn2 O4 178.9(4) . . . . ?
O3 Zn1 Zn2 O4 -1.6(4) . . . . ?
O7 Zn1 Zn2 O1 -93.5(4) . . . . ?
O6 Zn1 Zn2 O1 87.8(4) . . . . ?
O2 Zn1 Zn2 O1 -2.4(4) . . . . ?
O3 Zn1 Zn2 O1 177.1(4) . . . . ?
N1 Zn2 O5 C16 178.2(9) . . . . ?
O8 Zn2 O5 C16 -0.9(19) . . . . ?
O4 Zn2 O5 C16 76.9(10) . . . . ?
O1 Zn2 O5 C16 -77.4(10) . . . . ?
Zn1 Zn2 O5 C16 0.8(9) . . . . ?
O5 Zn2 N1 C27 172.6(9) . . . . ?
O8 Zn2 N1 C27 -7.7(10) . . . . ?
O4 Zn2 N1 C27 -96.9(10) . . . . ?
O1 Zn2 N1 C27 84.2(10) . . . . ?
O5 Zn2 N1 C23 -5.3(10) . . . . ?
O8 Zn2 N1 C23 174.4(10) . . . . ?
O4 Zn2 N1 C23 85.2(10) . . . . ?
O1 Zn2 N1 C23 -93.6(10) . . . . ?
C2 C1 N2 C5 -13(4) . . . . ?
C2 C1 N2 Zn1 -179(2) . . . . ?
C4 C5 N2 C1 10(5) . . . . ?
C4 C5 N2 Zn1 176(3) . . . . ?
O7 Zn1 N2 C1 84.6(19) . . . . ?
O6 Zn1 N2 C1 -96.5(19) . . . . ?
O2 Zn1 N2 C1 -6.5(19) . . . . ?
O3 Zn1 N2 C1 174.1(19) . . . . ?
O7 Zn1 N2 C5 -80(2) . . . . ?
O6 Zn1 N2 C5 99(2) . . . . ?
O2 Zn1 N2 C5 -171(2) . . . . ?
O3 Zn1 N2 C5 10(2) . . . . ?
O5 Zn2 O4 C12 -82.2(11) . . . . ?
N1 Zn2 O4 C12 178.9(11) . . . . ?
O8 Zn2 O4 C12 80.6(11) . . . . ?
O1 Zn2 O4 C12 -3.6(17) . . . . ?
Zn1 Zn2 O4 C12 -0.8(11) . . . . ?
O5 Zn2 O8 C30 5.4(19) . . . . ?
N1 Zn2 O8 C30 -173.6(10) . . . . ?
O4 Zn2 O8 C30 -72.6(10) . . . . ?
O1 Zn2 O8 C30 81.4(10) . . . . ?
Zn1 Zn2 O8 C30 3.7(9) . . . . ?
N2 Zn1 O3 C12 -175.9(10) . . . . ?
O7 Zn1 O3 C12 -73.2(10) . . . . ?
O6 Zn1 O3 C12 82.6(10) . . . . ?
O2 Zn1 O3 C12 6(2) . . . . ?
Zn2 Zn1 O3 C12 4.6(10) . . . . ?
N2 Zn1 O2 C8 -171.6(10) . . . . ?
O7 Zn1 O2 C8 85.5(11) . . . . ?
O6 Zn1 O2 C8 -70.2(11) . . . . ?
O3 Zn1 O2 C8 6(2) . . . . ?
Zn2 Zn1 O2 C8 7.8(10) . . . . ?
N2 Zn1 O7 C30 -178.5(10) . . . . ?
O6 Zn1 O7 C30 4.0(16) . . . . ?
O2 Zn1 O7 C30 -78.7(10) . . . . ?
O3 Zn1 O7 C30 83.9(10) . . . . ?
Zn2 Zn1 O7 C30 1.1(10) . . . . ?
N2 Zn1 O6 C16 179.0(10) . . . . ?
O7 Zn1 O6 C16 -3.5(17) . . . . ?
O2 Zn1 O6 C16 79.4(11) . . . . ?
O3 Zn1 O6 C16 -83.4(11) . . . . ?
Zn2 Zn1 O6 C16 -0.6(10) . . . . ?
O5 Zn2 O1 C8 80.7(11) . . . . ?
N1 Zn2 O1 C8 178.9(11) . . . . ?
O8 Zn2 O1 C8 -82.3(11) . . . . ?
O4 Zn2 O1 C8 1.4(16) . . . . ?
Zn1 Zn2 O1 C8 -1.4(10) . . . . ?
Zn1 O6 C16 O5 1.6(19) . . . . ?
Zn1 O6 C16 C17 -177.4(8) . . . . ?
Zn2 O5 C16 O6 -1.7(18) . . . . ?
Zn2 O5 C16 C17 177.3(7) . . . . ?
O6 C16 C17 C22 173.7(12) . . . . ?
O5 C16 C17 C22 -5.4(16) . . . . ?
O6 C16 C17 C18 -3.9(16) . . . . ?
O5 C16 C17 C18 177.0(11) . . . . ?
Zn2 O4 C12 O3 5(2) . . . . ?
Zn2 O4 C12 C13 -175.9(8) . . . . ?
Zn1 O3 C12 O4 -6.9(18) . . . . ?
Zn1 O3 C12 C13 173.7(8) . . . . ?
C14 C13 C12 O4 167.4(14) . . . . ?
C15 C13 C12 O4 -10(2) . . . . ?
C14 C13 C12 O3 -13(2) . . . . ?
C15 C13 C12 O3 169.5(17) . . . . ?
C1 C2 C3 C4 26(4) . . . . ?
C1 C2 C3 C6 -176(3) . . . . ?
C5 C4 C3 C2 -28(4) . . . . ?
C5 C4 C3 C6 172(3) . . . . ?
C19 C20 C21 C22 0.4(19) . . . . ?
C30 C20 C21 C22 179.3(11) 3 . . . ?
C20 C21 C22 C17 1.2(19) . . . . ?
C18 C17 C22 C21 -2.5(18) . . . . ?
C16 C17 C22 C21 179.9(11) . . . . ?
C22 C17 C18 C19 2.2(19) . . . . ?
C16 C17 C18 C19 179.8(11) . . . . ?
Zn1 O2 C8 O1 -11.8(19) . . . . ?
Zn1 O2 C8 C9 169.5(8) . . . . ?
Zn2 O1 C8 O2 7.8(19) . . . . ?
Zn2 O1 C8 C9 -173.4(8) . . . . ?
C11 C9 C8 O2 -171.9(16) . . . . ?
C10 C9 C8 O2 7.8(19) . . . . ?
C11 C9 C8 O1 9(2) . . . . ?
C10 C9 C8 O1 -171.1(13) . . . . ?
C17 C18 C19 C20 -1(2) . . . . ?
C21 C20 C19 C18 -0.7(19) . . . . ?
C30 C20 C19 C18 -179.6(12) 3 . . . ?
C26 C25 C24 C23 1(2) . . . . ?
C28 C25 C24 C23 -177.4(14) . . . . ?
C11 C9 C10 C14 0(3) . . . 3_545 ?
C8 C9 C10 C14 -179.3(14) . . . 3_545 ?
C14 C13 C15 C11 -1(3) . . . 3_455 ?
C12 C13 C15 C11 176(2) . . . 3_455 ?
N4 N3 C28 C29 3(3) 6_565 . . . ?
N4 N3 C28 C25 -175.9(14) 6_565 . . . ?
C24 C25 C28 N3 -7(2) . . . . ?
C26 C25 C28 N3 174.9(15) . . . . ?
C24 C25 C28 C29 173.8(16) . . . . ?
C26 C25 C28 C29 -4(2) . . . . ?
C24 C25 C26 C27 -1(2) . . . . ?
C28 C25 C26 C27 176.9(13) . . . . ?
Zn2 O8 C30 O7 -4.2(17) . . . . ?
Zn2 O8 C30 C20 175.7(7) . . . 3_445 ?
Zn1 O7 C30 O8 1.2(18) . . . . ?
Zn1 O7 C30 C20 -178.7(7) . . . 3_445 ?
C10 C9 C11 C15 1(3) . . . 3_545 ?
C8 C9 C11 C15 -179(2) . . . 3_545 ?
C15 C13 C14 C10 2(3) . . . 3_455 ?
C12 C13 C14 C10 -175.1(15) . . . 3_455 ?
C27 N1 C23 C24 0(2) . . . . ?
Zn2 N1 C23 C24 178.1(11) . . . . ?
C25 C24 C23 N1 0(2) . . . . ?
C23 N1 C27 C26 -1(2) . . . . ?
Zn2 N1 C27 C26 -178.6(11) . . . . ?
C25 C26 C27 N1 1(2) . . . . ?
N3 N4 C6 C7 0(5) 6_566 . . . ?
N3 N4 C6 C3 178.0(16) 6_566 . . . ?
C2 C3 C6 N4 -144(3) . . . . ?
C4 C3 C6 N4 13(3) . . . . ?
C2 C3 C6 C7 34(5) . . . . ?
C4 C3 C6 C7 -169(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        22.21
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.973
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.202
_database_code_depnum_ccdc_archive 'CCDC 1006208'
#######################################################################
#
#                 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_sk26a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39.38 H45.88 N9.13 O11.13 Zn2'
_chemical_formula_weight         955.72

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                   17.1558(6)
_cell_length_b                   13.4604(4)
_cell_length_c                   36.1586(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.233(2)
_cell_angle_gamma                90.00
_cell_volume                     8283.4(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    6275
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      26.50

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3960
_exptl_absorpt_coefficient_mu    1.231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7484
_exptl_absorpt_correction_T_max  0.8868
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           
;
Difference electron density maps revealed the presence of disordered 
lattice DMF molecules, which were ultimately modeled through the
use of the SQUEEZE subroutine of the PLATON software suite. PLATON 
Reference: P. v.d. Sluis & A.L. Spek. Acta Cryst. (1990), A46, 194. 
One solvent accessible void per lattice were found, comprising a 
total volume of 4040 A3 and contributing a total of 993 electrons. 
The void was thus assigned to 25 disordered toluene molecules, which 
contribute 40x25 = 1000 electrons, and ocuppy about 2500 A3 in space. 
The larger volume of the void may be a result of the disorder. The
contributions have been included in all derived crystal quantities 
although the precise composition of the lattice solvate is somewhat 
speculative.

One of the NH2-BDC ligands has its phenyl ring and -NH2 disordered, 
and the 4-bpdh also has one of its pyridyl rings and the two methyl 
groups disordered. SHELX commands, EADP, SADI, FLAT and SAME were 
applied to resolve the disorder.

eadp c10 > c30c
sadi c24 c25a C24 c25b c24 c25c
sadi c15c n6c c15b n6b c15a n6a
FLAT c26 c27 c28 c29 c30 n4
 
eadp n5a n5b n5c
eadp c25a c25b c25c
;

_diffrn_ambient_temperature      180(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32226
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_av_sigmaI/netI    0.0736
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         1.93
_diffrn_reflns_theta_max         26.00
_reflns_number_total             8015
_reflns_number_gt                5035
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refinement of 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)+(0.1299P)²+5.6800P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8015
_refine_ls_number_parameters     400
_refine_ls_number_restraints     74
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0722
_refine_ls_wR_factor_ref         0.2400
_refine_ls_wR_factor_gt          0.2239
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_restrained_S_all      1.157
_refine_ls_shift/su_max          0.003
_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 0.31961(4) 0.54991(4) 1.120577(15) 0.0191(2) Uani 1 1 d . . .
Zn2 Zn 0.29575(4) 0.55202(4) 1.038518(15) 0.0183(2) Uani 1 1 d . . .
O1 O 0.2132(2) 0.6523(3) 1.04722(10) 0.0329(10) Uani 1 1 d . . .
O2 O 0.2292(3) 0.6448(4) 1.10918(11) 0.0468(12) Uani 1 1 d . . .
O3 O -0.1147(3) 0.9570(3) 1.04852(11) 0.0362(10) Uani 1 1 d . . .
O4 O -0.0964(3) 0.9538(3) 1.11082(12) 0.0473(13) Uani 1 1 d . . .
O5 O 0.2184(3) 0.4440(3) 1.05078(12) 0.0422(12) Uani 1 1 d . . .
O6 O 0.2397(3) 0.4382(3) 1.11276(13) 0.0532(14) Uani 1 1 d . . .
O7 O -0.1181(2) 0.1616(3) 1.04887(11) 0.0361(10) Uani 1 1 d . . .
O8 O -0.1047(3) 0.1599(3) 1.11024(11) 0.0431(12) Uani 1 1 d . . .
N1 N 0.2795(3) 0.5452(3) 0.98191(11) 0.0199(10) Uani 1 1 d . . .
N2 N 0.3016(4) 0.4798(5) 0.84885(14) 0.0542(17) Uani 1 1 d . A .
N3 N 0.2968(5) 0.4768(6) 0.80987(17) 0.070(2) Uani 1 1 d . A .
C1 C 0.1936(3) 0.6741(4) 1.07817(15) 0.0255(13) Uani 1 1 d . . .
C2 C 0.1231(3) 0.7392(4) 1.07899(15) 0.0230(12) Uani 1 1 d . . .
C3 C 0.0919(4) 0.7555(5) 1.11219(15) 0.0366(16) Uani 1 1 d . . .
C4 C 0.0255(4) 0.8175(5) 1.11177(15) 0.0324(15) Uani 1 1 d . . .
C5 C -0.0080(3) 0.8625(4) 1.07928(15) 0.0239(12) Uani 1 1 d . . .
C6 C 0.0271(4) 0.8453(4) 1.04573(15) 0.0309(14) Uani 1 1 d . . .
C7 C 0.0902(3) 0.7836(4) 1.04670(13) 0.0211(12) Uani 1 1 d . . .
H7A H 0.1121 0.7710 1.0243 0.025 Uiso 1 1 calc R . .
C8 C -0.0776(4) 0.9276(4) 1.07981(15) 0.0263(13) Uani 1 1 d . . .
C9 C 0.1991(4) 0.4178(4) 1.08201(16) 0.0286(14) Uani 1 1 d . B .
C16 C -0.0824(3) 0.1845(4) 1.07998(15) 0.0260(13) Uani 1 1 d . . .
C17 C 0.3229(4) 0.4827(5) 0.96356(15) 0.0365(16) Uani 1 1 d . . .
H17A H 0.3589 0.4397 0.9778 0.044 Uiso 1 1 calc R . .
C18 C 0.3176(4) 0.4782(5) 0.92532(15) 0.0362(16) Uani 1 1 d . . .
H18A H 0.3493 0.4334 0.9135 0.043 Uiso 1 1 calc R . .
C19 C 0.2631(4) 0.5425(4) 0.90384(15) 0.0320(15) Uani 1 1 d . A .
C20 C 0.2203(3) 0.6073(4) 0.92296(14) 0.0270(13) Uani 1 1 d . . .
H20A H 0.1841 0.6521 0.9098 0.032 Uiso 1 1 calc R . .
C21 C 0.2306(3) 0.6062(4) 0.96152(14) 0.0268(13) Uani 1 1 d . . .
H21A H 0.2010 0.6518 0.9742 0.032 Uiso 1 1 calc R . .
C22 C 0.2571(5) 0.5417(5) 0.86238(17) 0.0484(19) Uani 1 1 d . . .
C23A C 0.1861(10) 0.5982(12) 0.8412(4) 0.052(4) Uiso 0.50 1 d P A 1
H23A H 0.1880 0.5928 0.8143 0.078 Uiso 0.50 1 calc PR A 1
H23B H 0.1886 0.6683 0.8485 0.078 Uiso 0.50 1 calc PR A 1
H23C H 0.1371 0.5690 0.8474 0.078 Uiso 0.50 1 calc PR A 1
C23B C 0.2195(9) 0.6230(10) 0.8410(4) 0.041(4) Uiso 0.50 1 d P A 2
H23D H 0.2592 0.6722 0.8363 0.061 Uiso 0.50 1 calc PR A 2
H23E H 0.1807 0.6540 0.8551 0.061 Uiso 0.50 1 calc PR A 2
H23F H 0.1933 0.5978 0.8172 0.061 Uiso 0.50 1 calc PR A 2
C24 C 0.3529(6) 0.4674(9) 0.7958(2) 0.085(3) Uani 1 1 d D . .
C26 C 0.3473(5) 0.4551(7) 0.75517(18) 0.062(2) Uani 1 1 d D C .
C10 C 0.1273(4) 0.3552(5) 1.08212(18) 0.0470(8) Uiso 1 1 d G . .
C11A C 0.0804(5) 0.3382(8) 1.04830(17) 0.0470(8) Uiso 0.33 1 d PGD B 1
H11A H 0.0957 0.3639 1.0258 0.056 Uiso 0.33 1 calc PR B 1
C12A C 0.0111(5) 0.2836(8) 1.04750(18) 0.0470(8) Uiso 0.33 1 d PGD B 1
H12A H -0.0208 0.2720 1.0245 0.056 Uiso 0.33 1 calc PR B 1
C13 C -0.0113(4) 0.2459(5) 1.08053(18) 0.0470(8) Uiso 1 1 d G B .
C14A C 0.0356(5) 0.2628(8) 1.11437(17) 0.0470(8) Uiso 0.33 1 d PGD B 1
H14A H 0.0204 0.2372 1.1369 0.056 Uiso 0.33 1 calc PR B 1
C15A C 0.1049(5) 0.3175(8) 1.11516(17) 0.0470(8) Uiso 0.33 1 d PGD B 1
N6A N 0.1343(10) 0.3343(13) 1.1472(4) 0.0470(8) Uiso 0.33 1 d PD B 1
C11B C 0.0675(11) 0.3687(15) 1.0526(5) 0.0470(8) Uiso 0.33 1 d PD B 2
H11B H 0.0733 0.4148 1.0332 0.056 Uiso 0.33 1 calc PR B 2
C12B C -0.0016(11) 0.3121(15) 1.0522(5) 0.0470(8) Uiso 0.33 1 d PD B 2
H12B H -0.0424 0.3196 1.0321 0.056 Uiso 0.33 1 calc PR B 2
C14B C 0.0570(10) 0.2266(15) 1.1069(5) 0.0470(8) Uiso 0.33 1 d PD B 2
H14B H 0.0553 0.1749 1.1246 0.056 Uiso 0.33 1 calc PR B 2
C15B C 0.1258(11) 0.2821(14) 1.1069(5) 0.0470(8) Uiso 0.33 1 d PD B 2
N6B N 0.1711(9) 0.2649(12) 1.1352(4) 0.0470(8) Uiso 0.33 1 d PD B 2
C11C C 0.1015(11) 0.2999(15) 1.0538(5) 0.0470(8) Uiso 0.33 1 d PD B 3
H11C H 0.1306 0.2952 1.0332 0.056 Uiso 0.33 1 calc PR B 3
C12C C 0.0308(11) 0.2471(15) 1.0535(5) 0.0470(8) Uiso 0.33 1 d PD B 3
H12C H 0.0129 0.2096 1.0318 0.056 Uiso 0.33 1 calc PR B 3
C14C C 0.0116(11) 0.3140(15) 1.1133(5) 0.0470(8) Uiso 0.33 1 d PD B 3
C15C C 0.0851(11) 0.3619(15) 1.1144(5) 0.0470(8) Uiso 0.33 1 d PD B 3
N6C N 0.0927(10) 0.4153(12) 1.1419(4) 0.0470(8) Uiso 0.33 1 d PD B 3
C27 C 0.3097(10) 0.5189(14) 0.7370(5) 0.0470(8) Uiso 0.33 1 d PD C 1
H27A H 0.2852 0.5700 0.7495 0.056 Uiso 0.33 1 calc PR C 1
C28 C 0.3017(12) 0.5184(15) 0.6972(5) 0.0470(8) Uiso 0.33 1 d PD C 1
H28A H 0.2730 0.5708 0.6842 0.056 Uiso 0.33 1 calc PR C 1
C29 C 0.3735(12) 0.3791(15) 0.6971(5) 0.0470(8) Uiso 0.33 1 d PD C 1
H29A H 0.4008 0.3309 0.6845 0.056 Uiso 0.33 1 calc PR C 1
C30 C 0.3780(12) 0.3744(15) 0.7363(5) 0.0470(8) Uiso 0.33 1 d PD C 1
H30A H 0.4009 0.3188 0.7497 0.056 Uiso 0.33 1 calc PR C 1
C27B C 0.2982(13) 0.3975(16) 0.7366(5) 0.0470(8) Uiso 0.33 1 d PD C 2
H27B H 0.2643 0.3581 0.7494 0.056 Uiso 0.33 1 calc PR C 2
C28B C 0.2929(12) 0.3908(15) 0.6970(5) 0.0470(8) Uiso 0.33 1 d PD C 2
H28B H 0.2590 0.3422 0.6845 0.056 Uiso 0.33 1 calc PR C 2
C29B C 0.3751(12) 0.5244(15) 0.6960(5) 0.0470(8) Uiso 0.33 1 d PD C 2
H29B H 0.3904 0.5800 0.6824 0.056 Uiso 0.33 1 calc PR C 2
C30B C 0.3962(12) 0.5205(15) 0.7354(5) 0.0470(8) Uiso 0.33 1 d PD C 2
H30B H 0.4388 0.5575 0.7478 0.056 Uiso 0.33 1 calc PR C 2
C27C C 0.2776(12) 0.4631(16) 0.7349(5) 0.0470(8) Uiso 0.33 1 d PD C 3
H27C H 0.2313 0.4722 0.7464 0.056 Uiso 0.33 1 calc PR C 3
C28C C 0.2741(12) 0.4577(17) 0.6957(5) 0.0470(8) Uiso 0.33 1 d PD C 3
H28C H 0.2235 0.4614 0.6817 0.056 Uiso 0.33 1 calc PR C 3
C29C C 0.4114(11) 0.4451(16) 0.6973(5) 0.0470(8) Uiso 0.33 1 d PD C 3
H29C H 0.4397 0.3883 0.6878 0.056 Uiso 0.33 1 calc PR C 3
H29D H 0.4394 0.5065 0.6916 0.056 Uiso 0.33 1 calc PR C 3
C30C C 0.4151(12) 0.4360(16) 0.7365(5) 0.0470(8) Uiso 0.33 1 d PD C 3
H30C H 0.4631 0.4170 0.7507 0.056 Uiso 0.33 1 calc PR C 3
N4 N 0.3325(3) 0.4483(4) 0.67736(13) 0.0317(12) Uani 1 1 d D . .
N5A N 0.1177(12) 0.7213(15) 1.1436(6) 0.070(3) Uiso 0.329(9) 1 d P . .
H5AA H 0.1596 0.6829 1.1461 0.084 Uiso 0.329(9) 1 calc PR . .
H5AB H 0.0940 0.7358 1.1631 0.084 Uiso 0.329(9) 1 calc PR . .
N5B N 0.0068(10) 0.8988(11) 1.0122(4) 0.070(3) Uiso 0.444(9) 1 d P . .
H5BA H 0.0344 0.8911 0.9935 0.084 Uiso 0.444(9) 1 calc PR . .
H5BB H -0.0335 0.9398 1.0100 0.084 Uiso 0.444(9) 1 calc PR . .
N5C N 0.0063(18) 0.832(2) 1.1459(8) 0.070(3) Uiso 0.226(9) 1 d P . .
H5CA H -0.0314 0.8740 1.1494 0.084 Uiso 0.226(9) 1 calc PR . .
H5CB H 0.0312 0.7995 1.1649 0.084 Uiso 0.226(9) 1 calc PR . .
C25A C 0.4409(13) 0.469(3) 0.8159(8) 0.116(7) Uiso 0.425(16) 1 d PD D 1
H25A H 0.4642 0.4027 0.8143 0.174 Uiso 0.425(16) 1 calc PR D 1
H25B H 0.4410 0.4870 0.8422 0.174 Uiso 0.425(16) 1 calc PR D 1
H25C H 0.4716 0.5174 0.8037 0.174 Uiso 0.425(16) 1 calc PR D 1
C25B C 0.401(3) 0.555(3) 0.8171(12) 0.116(7) Uiso 0.267(16) 1 d PD D 2
H25D H 0.3688 0.6154 0.8159 0.174 Uiso 0.267(16) 1 calc PR D 2
H25E H 0.4488 0.5683 0.8054 0.174 Uiso 0.267(16) 1 calc PR D 2
H25F H 0.4162 0.5367 0.8432 0.174 Uiso 0.267(16) 1 calc PR D 2
C25C C 0.404(2) 0.388(3) 0.8206(10) 0.116(7) Uiso 0.309(16) 1 d PD D 3
H25G H 0.3857 0.3211 0.8134 0.174 Uiso 0.309(16) 1 calc PR D 3
H25H H 0.3986 0.3994 0.8469 0.174 Uiso 0.309(16) 1 calc PR D 3
H25I H 0.4593 0.3950 0.8168 0.174 Uiso 0.309(16) 1 calc PR D 3


_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 O4 2.001(4) 3_545 ?
Zn1 O2 2.012(4) . ?
Zn1 O6 2.030(4) . ?
Zn1 O8 2.034(4) 3 ?
Zn1 N4 2.037(5) 6_566 ?
Zn1 Zn2 2.9439(8) . ?
Zn2 O3 1.997(4) 3_545 ?
Zn2 O1 2.009(4) . ?
Zn2 N1 2.033(4) . ?
Zn2 O5 2.055(4) . ?
Zn2 O7 2.088(4) 3 ?
O1 C1 1.244(6) . ?
O2 C1 1.270(7) . ?
O3 C8 1.288(7) . ?
O3 Zn2 1.997(4) 3_455 ?
O4 C8 1.255(7) . ?
O4 Zn1 2.001(4) 3_455 ?
O5 C9 1.266(7) . ?
O6 C9 1.266(7) . ?
O7 C16 1.249(7) . ?
O7 Zn2 2.088(4) 3_445 ?
O8 C16 1.248(6) . ?
O8 Zn1 2.034(4) 3_445 ?
N1 C21 1.330(7) . ?
N1 C17 1.351(7) . ?
N2 C22 1.269(9) . ?
N2 N3 1.402(8) . ?
N3 C24 1.153(10) . ?
C1 C2 1.497(7) . ?
C2 C7 1.368(7) . ?
C2 C3 1.392(7) . ?
C3 N5A 1.25(2) . ?
C3 C4 1.411(8) . ?
C4 N5C 1.33(3) . ?
C4 C5 1.381(8) . ?
C5 C6 1.439(7) . ?
C5 C8 1.484(7) . ?
C6 C7 1.362(8) . ?
C6 N5B 1.417(16) . ?
C7 H7A 0.9500 . ?
C9 C10 1.492(8) . ?
C16 C13 1.472(8) . ?
C17 C18 1.375(7) . ?
C17 H17A 0.9500 . ?
C18 C19 1.429(8) . ?
C18 H18A 0.9500 . ?
C19 C20 1.381(8) . ?
C19 C22 1.490(8) . ?
C20 C21 1.383(7) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C23B 1.442(15) . ?
C22 C23A 1.553(17) . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24 C26 1.468(9) . ?
C24 C25C 1.59(2) . ?
C24 C25B 1.59(2) . ?
C24 C25A 1.59(2) . ?
C26 C27 1.21(2) . ?
C26 C27B 1.27(2) . ?
C26 C27C 1.33(2) . ?
C26 C30 1.419(19) . ?
C26 C30C 1.44(2) . ?
C26 C30B 1.46(2) . ?
C10 C11C 1.297(19) . ?
C10 C15B 1.333(18) . ?
C10 C11A 1.396(4) . ?
C10 C15A 1.396(4) . ?
C10 C11B 1.40(2) . ?
C10 C15C 1.452(18) . ?
C11A C12A 1.396(4) . ?
C11A H11A 0.9500 . ?
C12A C13 1.396(4) . ?
C12A H12A 0.9500 . ?
C13 C12C 1.287(19) . ?
C13 C12B 1.38(2) . ?
C13 C14A 1.396(4) . ?
C13 C14B 1.437(19) . ?
C13 C14C 1.510(18) . ?
C14A C15A 1.396(4) . ?
C14A H14A 0.9500 . ?
C15A N6A 1.226(13) . ?
C11B C12B 1.407(15) . ?
C11B H11B 0.9500 . ?
C12B H12B 0.9500 . ?
C14B C15B 1.397(15) . ?
C14B H14B 0.9500 . ?
C15B N6B 1.226(16) . ?
C11C C12C 1.405(15) . ?
C11C H11C 0.9500 . ?
C12C H12C 0.9500 . ?
C14C C15C 1.412(15) . ?
C15C N6C 1.221(16) . ?
C27 C28 1.428(15) . ?
C27 H27A 0.9500 . ?
C28 N4 1.335(19) . ?
C28 H28A 0.9500 . ?
C29 N4 1.322(19) . ?
C29 C30 1.411(15) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C27B C28B 1.426(15) . ?
C27B H27B 0.9500 . ?
C28B N4 1.300(19) . ?
C28B H28B 0.9500 . ?
C29B N4 1.383(19) . ?
C29B C30B 1.427(15) . ?
C29B H29B 0.9500 . ?
C30B H30B 0.9500 . ?
C27C C28C 1.411(15) . ?
C27C H27C 0.9500 . ?
C28C N4 1.276(19) . ?
C28C H28C 0.9500 . ?
C29C C30C 1.417(15) . ?
C29C N4 1.452(19) . ?
C29C H29C 0.9900 . ?
C29C H29D 0.9900 . ?
C30C H30C 0.9500 . ?
N4 Zn1 2.037(5) 6_565 ?
N5A H5AA 0.8800 . ?
N5A H5AB 0.8800 . ?
N5B H5BA 0.8800 . ?
N5B H5BB 0.8800 . ?
N5C H5CA 0.8800 . ?
N5C H5CB 0.8800 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C25C H25G 0.9800 . ?
C25C H25H 0.9800 . ?
C25C H25I 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
O4 Zn1 O2 158.19(17) 3_545 . ?
O4 Zn1 O6 89.1(2) 3_545 . ?
O2 Zn1 O6 87.3(2) . . ?
O4 Zn1 O8 87.0(2) 3_545 3 ?
O2 Zn1 O8 89.6(2) . 3 ?
O6 Zn1 O8 161.55(18) . 3 ?
O4 Zn1 N4 101.31(19) 3_545 6_566 ?
O2 Zn1 N4 100.49(19) . 6_566 ?
O6 Zn1 N4 97.7(2) . 6_566 ?
O8 Zn1 N4 100.71(18) 3 6_566 ?
O4 Zn1 Zn2 80.81(12) 3_545 . ?
O2 Zn1 Zn2 77.38(12) . . ?
O6 Zn1 Zn2 82.01(13) . . ?
O8 Zn1 Zn2 79.56(11) 3 . ?
N4 Zn1 Zn2 177.86(15) 6_566 . ?
O3 Zn2 O1 160.58(16) 3_545 . ?
O3 Zn2 N1 99.09(17) 3_545 . ?
O1 Zn2 N1 100.28(16) . . ?
O3 Zn2 O5 90.62(19) 3_545 . ?
O1 Zn2 O5 87.39(19) . . ?
N1 Zn2 O5 100.07(18) . . ?
O3 Zn2 O7 84.78(19) 3_545 3 ?
O1 Zn2 O7 89.66(18) . 3 ?
N1 Zn2 O7 102.51(17) . 3 ?
O5 Zn2 O7 157.39(17) . 3 ?
O3 Zn2 Zn1 78.76(12) 3_545 . ?
O1 Zn2 Zn1 81.95(11) . . ?
N1 Zn2 Zn1 176.84(12) . . ?
O5 Zn2 Zn1 77.73(13) . . ?
O7 Zn2 Zn1 79.67(11) 3 . ?
C1 O1 Zn2 125.1(4) . . ?
C1 O2 Zn1 130.6(4) . . ?
C8 O3 Zn2 129.7(4) . 3_455 ?
C8 O4 Zn1 127.6(4) . 3_455 ?
C9 O5 Zn2 129.6(4) . . ?
C9 O6 Zn1 124.8(4) . . ?
C16 O7 Zn2 126.2(4) . 3_445 ?
C16 O8 Zn1 128.8(4) . 3_445 ?
C21 N1 C17 117.4(4) . . ?
C21 N1 Zn2 121.8(3) . . ?
C17 N1 Zn2 120.6(4) . . ?
C22 N2 N3 116.4(6) . . ?
C24 N3 N2 120.1(8) . . ?
O1 C1 O2 124.5(5) . . ?
O1 C1 C2 117.8(5) . . ?
O2 C1 C2 117.7(5) . . ?
C7 C2 C3 120.3(5) . . ?
C7 C2 C1 119.1(5) . . ?
C3 C2 C1 120.6(5) . . ?
N5A C3 C2 126.4(11) . . ?
N5A C3 C4 114.8(11) . . ?
C2 C3 C4 118.8(5) . . ?
N5C C4 C5 126.9(15) . . ?
N5C C4 C3 111.7(14) . . ?
C5 C4 C3 121.1(5) . . ?
C4 C5 C6 118.2(5) . . ?
C4 C5 C8 119.8(5) . . ?
C6 C5 C8 121.9(5) . . ?
C7 C6 N5B 116.2(8) . . ?
C7 C6 C5 119.5(5) . . ?
N5B C6 C5 123.8(8) . . ?
C6 C7 C2 122.0(5) . . ?
C6 C7 H7A 119.0 . . ?
C2 C7 H7A 119.0 . . ?
O4 C8 O3 123.0(5) . . ?
O4 C8 C5 118.3(5) . . ?
O3 C8 C5 118.6(5) . . ?
O6 C9 O5 123.1(6) . . ?
O6 C9 C10 118.9(5) . . ?
O5 C9 C10 117.9(5) . . ?
O8 C16 O7 123.7(5) . . ?
O8 C16 C13 118.8(5) . . ?
O7 C16 C13 117.5(5) . . ?
N1 C17 C18 123.4(6) . . ?
N1 C17 H17A 118.3 . . ?
C18 C17 H17A 118.3 . . ?
C17 C18 C19 118.4(6) . . ?
C17 C18 H18A 120.8 . . ?
C19 C18 H18A 120.8 . . ?
C20 C19 C18 117.6(5) . . ?
C20 C19 C22 122.3(6) . . ?
C18 C19 C22 120.1(6) . . ?
C19 C20 C21 119.3(6) . . ?
C19 C20 H20A 120.3 . . ?
C21 C20 H20A 120.3 . . ?
N1 C21 C20 123.8(5) . . ?
N1 C21 H21A 118.1 . . ?
C20 C21 H21A 118.1 . . ?
N2 C22 C23B 122.8(8) . . ?
N2 C22 C19 115.0(6) . . ?
C23B C22 C19 120.2(8) . . ?
N2 C22 C23A 127.1(8) . . ?
C23B C22 C23A 25.3(8) . . ?
C19 C22 C23A 116.4(8) . . ?
C22 C23A H23A 109.5 . . ?
C22 C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C22 C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C22 C23B H23D 109.5 . . ?
C22 C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C22 C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
N3 C24 C26 120.1(9) . . ?
N3 C24 C25C 104.9(16) . . ?
C26 C24 C25C 116.9(16) . . ?
N3 C24 C25B 96.7(19) . . ?
C26 C24 C25B 122.3(18) . . ?
C25C C24 C25B 90(2) . . ?
N3 C24 C25A 126.4(13) . . ?
C26 C24 C25A 113.5(13) . . ?
C25C C24 C25A 47.4(16) . . ?
C25B C24 C25A 50.3(18) . . ?
C27 C26 C27B 82.8(13) . . ?
C27 C26 C27C 42.6(11) . . ?
C27B C26 C27C 42.8(12) . . ?
C27 C26 C30 119.0(12) . . ?
C27B C26 C30 62.7(13) . . ?
C27C C26 C30 99.2(13) . . ?
C27 C26 C30C 106.2(12) . . ?
C27B C26 C30C 99.4(13) . . ?
C27C C26 C30C 118.7(11) . . ?
C30 C26 C30C 42.9(10) . . ?
C27 C26 C30B 67.0(12) . . ?
C27B C26 C30B 119.4(11) . . ?
C27C C26 C30B 102.3(13) . . ?
C30 C26 C30B 87.4(12) . . ?
C30C C26 C30B 48.0(11) . . ?
C27 C26 C24 115.1(12) . . ?
C27B C26 C24 123.5(11) . . ?
C27C C26 C24 119.0(10) . . ?
C30 C26 C24 125.8(11) . . ?
C30C C26 C24 122.2(10) . . ?
C30B C26 C24 116.8(10) . . ?
C11C C10 C15B 94.2(13) . . ?
C11C C10 C11A 27.5(10) . . ?
C15B C10 C11A 114.2(8) . . ?
C11C C10 C15A 111.3(9) . . ?
C15B C10 C15A 29.0(9) . . ?
C11A C10 C15A 120.0 . . ?
C11C C10 C11B 47.6(11) . . ?
C15B C10 C11B 122.3(12) . . ?
C11A C10 C11B 20.6(10) . . ?
C15A C10 C11B 116.5(9) . . ?
C11C C10 C15C 120.9(12) . . ?
C15B C10 C15C 56.7(12) . . ?
C11A C10 C15C 115.1(8) . . ?
C15A C10 C15C 27.8(9) . . ?
C11B C10 C15C 102.3(13) . . ?
C11C C10 C9 121.4(10) . . ?
C15B C10 C9 120.3(9) . . ?
C11A C10 C9 118.3(5) . . ?
C15A C10 C9 121.6(5) . . ?
C11B C10 C9 116.9(9) . . ?
C15C C10 C9 117.6(8) . . ?
C10 C11A C12A 120.0 . . ?
C10 C11A H11A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C13 C12A C11A 120.0 . . ?
C13 C12A H12A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C12C C13 C12B 45.4(12) . . ?
C12C C13 C12A 26.3(10) . . ?
C12B C13 C12A 20.0(10) . . ?
C12C C13 C14A 110.3(9) . . ?
C12B C13 C14A 115.7(9) . . ?
C12A C13 C14A 120.0 . . ?
C12C C13 C14B 91.0(13) . . ?
C12B C13 C14B 116.3(12) . . ?
C12A C13 C14B 110.1(8) . . ?
C14A C13 C14B 28.0(9) . . ?
C12C C13 C16 122.7(10) . . ?
C12B C13 C16 121.9(10) . . ?
C12A C13 C16 120.7(5) . . ?
C14A C13 C16 119.3(5) . . ?
C14B C13 C16 120.8(9) . . ?
C12C C13 C14C 118.2(12) . . ?
C12B C13 C14C 98.3(12) . . ?
C12A C13 C14C 112.2(8) . . ?
C14A C13 C14C 31.7(9) . . ?
C14B C13 C14C 58.7(11) . . ?
C16 C13 C14C 119.0(8) . . ?
C15A C14A C13 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C13 C14A H14A 120.0 . . ?
N6A C15A C10 128.2(9) . . ?
N6A C15A C14A 111.4(9) . . ?
C10 C15A C14A 120.0 . . ?
C10 C11B C12B 118.3(16) . . ?
C10 C11B H11B 120.9 . . ?
C12B C11B H11B 120.9 . . ?
C13 C12B C11B 121.5(16) . . ?
C13 C12B H12B 119.3 . . ?
C11B C12B H12B 119.3 . . ?
C15B C14B C13 121.5(15) . . ?
C15B C14B H14B 119.3 . . ?
C13 C14B H14B 119.3 . . ?
N6B C15B C10 129.5(17) . . ?
N6B C15B C14B 110.2(16) . . ?
C10 C15B C14B 118.9(15) . . ?
C10 C11C C12C 120.4(16) . . ?
C10 C11C H11C 119.8 . . ?
C12C C11C H11C 119.8 . . ?
C13 C12C C11C 124.5(17) . . ?
C13 C12C H12C 117.7 . . ?
C11C C12C H12C 117.7 . . ?
C15C C14C C13 116.3(14) . . ?
N6C C15C C14C 107.2(16) . . ?
N6C C15C C10 132.7(16) . . ?
C14C C15C C10 118.9(14) . . ?
C26 C27 C28 121.2(17) . . ?
C26 C27 H27A 119.4 . . ?
C28 C27 H27A 119.4 . . ?
N4 C28 C27 123.5(17) . . ?
N4 C28 H28A 118.3 . . ?
C27 C28 H28A 118.3 . . ?
N4 C29 C30 122.1(16) . . ?
N4 C29 H29A 118.9 . . ?
C30 C29 H29A 118.9 . . ?
C29 C30 C26 118.2(16) . . ?
C29 C30 H30A 120.9 . . ?
C26 C30 H30A 120.9 . . ?
C26 C27B C28B 121.6(17) . . ?
C26 C27B H27B 119.2 . . ?
C28B C27B H27B 119.2 . . ?
N4 C28B C27B 122.6(17) . . ?
N4 C28B H28B 118.7 . . ?
C27B C28B H28B 118.7 . . ?
N4 C29B C30B 120.7(16) . . ?
N4 C29B H29B 119.7 . . ?
C30B C29B H29B 119.7 . . ?
C29B C30B C26 115.0(16) . . ?
C29B C30B H30B 122.5 . . ?
C26 C30B H30B 122.5 . . ?
C26 C27C C28C 118.2(17) . . ?
C26 C27C H27C 120.9 . . ?
C28C C27C H27C 120.9 . . ?
N4 C28C C27C 126.2(18) . . ?
N4 C28C H28C 116.9 . . ?
C27C C28C H28C 116.9 . . ?
C30C C29C N4 114.9(15) . . ?
C30C C29C H29C 108.5 . . ?
N4 C29C H29C 108.5 . . ?
C30C C29C H29D 108.5 . . ?
N4 C29C H29D 108.5 . . ?
H29C C29C H29D 107.5 . . ?
C29C C30C C26 121.1(16) . . ?
C29C C30C H30C 119.4 . . ?
C26 C30C H30C 119.4 . . ?
C28C N4 C28B 43.6(12) . . ?
C28C N4 C29 100.8(13) . . ?
C28B N4 C29 64.1(13) . . ?
C28C N4 C28 42.3(11) . . ?
C28B N4 C28 81.8(12) . . ?
C29 N4 C28 115.3(11) . . ?
C28C N4 C29B 94.3(13) . . ?
C28B N4 C29B 117.1(11) . . ?
C29 N4 C29B 92.7(13) . . ?
C28 N4 C29B 55.6(11) . . ?
C28C N4 C29C 119.2(11) . . ?
C28B N4 C29C 103.3(12) . . ?
C29 N4 C29C 46.5(11) . . ?
C28 N4 C29C 99.3(12) . . ?
C29B N4 C29C 51.6(11) . . ?
C28C N4 Zn1 122.1(9) . 6_565 ?
C28B N4 Zn1 124.1(9) . 6_565 ?
C29 N4 Zn1 122.4(8) . 6_565 ?
C28 N4 Zn1 122.3(9) . 6_565 ?
C29B N4 Zn1 117.7(8) . 6_565 ?
C29C N4 Zn1 118.5(7) . 6_565 ?
C3 N5A H5AA 120.0 . . ?
C3 N5A H5AB 120.0 . . ?
H5AA N5A H5AB 120.0 . . ?
C6 N5B H5BA 120.0 . . ?
C6 N5B H5BB 120.0 . . ?
H5BA N5B H5BB 120.0 . . ?
C4 N5C H5CA 120.0 . . ?
C4 N5C H5CB 120.0 . . ?
H5CA N5C H5CB 120.0 . . ?
C24 C25A H25A 109.5 . . ?
C24 C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
C24 C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C24 C25B H25D 109.5 . . ?
C24 C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C24 C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C24 C25C H25G 109.5 . . ?
C24 C25C H25H 109.5 . . ?
H25G C25C H25H 109.5 . . ?
C24 C25C H25I 109.5 . . ?
H25G C25C H25I 109.5 . . ?
H25H C25C H25I 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Zn1 Zn2 O3 -0.42(19) 3_545 . . 3_545 ?
O2 Zn1 Zn2 O3 -179.81(19) . . . 3_545 ?
O6 Zn1 Zn2 O3 -90.8(2) . . . 3_545 ?
O8 Zn1 Zn2 O3 88.23(19) 3 . . 3_545 ?
N4 Zn1 Zn2 O3 -174(4) 6_566 . . 3_545 ?
O4 Zn1 Zn2 O1 -178.23(19) 3_545 . . . ?
O2 Zn1 Zn2 O1 2.39(19) . . . . ?
O6 Zn1 Zn2 O1 91.4(2) . . . . ?
O8 Zn1 Zn2 O1 -89.6(2) 3 . . . ?
N4 Zn1 Zn2 O1 8(4) 6_566 . . . ?
O4 Zn1 Zn2 N1 47(2) 3_545 . . . ?
O2 Zn1 Zn2 N1 -133(2) . . . . ?
O6 Zn1 Zn2 N1 -44(2) . . . . ?
O8 Zn1 Zn2 N1 135(2) 3 . . . ?
N4 Zn1 Zn2 N1 -127(4) 6_566 . . . ?
O4 Zn1 Zn2 O5 92.7(2) 3_545 . . . ?
O2 Zn1 Zn2 O5 -86.7(2) . . . . ?
O6 Zn1 Zn2 O5 2.3(2) . . . . ?
O8 Zn1 Zn2 O5 -178.64(19) 3 . . . ?
N4 Zn1 Zn2 O5 -81(4) 6_566 . . . ?
O4 Zn1 Zn2 O7 -87.1(2) 3_545 . . 3 ?
O2 Zn1 Zn2 O7 93.5(2) . . . 3 ?
O6 Zn1 Zn2 O7 -177.52(19) . . . 3 ?
O8 Zn1 Zn2 O7 1.55(18) 3 . . 3 ?
N4 Zn1 Zn2 O7 99(4) 6_566 . . 3 ?
O3 Zn2 O1 C1 -12.7(8) 3_545 . . . ?
N1 Zn2 O1 C1 171.5(5) . . . . ?
O5 Zn2 O1 C1 71.7(5) . . . . ?
O7 Zn2 O1 C1 -85.8(5) 3 . . . ?
Zn1 Zn2 O1 C1 -6.2(5) . . . . ?
O4 Zn1 O2 C1 -1.4(10) 3_545 . . . ?
O6 Zn1 O2 C1 -82.2(6) . . . . ?
O8 Zn1 O2 C1 79.6(6) 3 . . . ?
N4 Zn1 O2 C1 -179.6(5) 6_566 . . . ?
Zn2 Zn1 O2 C1 0.2(5) . . . . ?
O3 Zn2 O5 C9 85.1(6) 3_545 . . . ?
O1 Zn2 O5 C9 -75.6(6) . . . . ?
N1 Zn2 O5 C9 -175.5(5) . . . . ?
O7 Zn2 O5 C9 7.3(9) 3 . . . ?
Zn1 Zn2 O5 C9 6.8(5) . . . . ?
O4 Zn1 O6 C9 -93.0(6) 3_545 . . . ?
O2 Zn1 O6 C9 65.5(6) . . . . ?
O8 Zn1 O6 C9 -15.0(10) 3 . . . ?
N4 Zn1 O6 C9 165.7(5) 6_566 . . . ?
Zn2 Zn1 O6 C9 -12.1(5) . . . . ?
O3 Zn2 N1 C21 -171.9(4) 3_545 . . . ?
O1 Zn2 N1 C21 6.7(4) . . . . ?
O5 Zn2 N1 C21 95.8(4) . . . . ?
O7 Zn2 N1 C21 -85.3(4) 3 . . . ?
Zn1 Zn2 N1 C21 141(2) . . . . ?
O3 Zn2 N1 C17 3.1(5) 3_545 . . . ?
O1 Zn2 N1 C17 -178.3(4) . . . . ?
O5 Zn2 N1 C17 -89.1(5) . . . . ?
O7 Zn2 N1 C17 89.7(5) 3 . . . ?
Zn1 Zn2 N1 C17 -44(3) . . . . ?
C22 N2 N3 C24 140.4(10) . . . . ?
Zn2 O1 C1 O2 8.7(9) . . . . ?
Zn2 O1 C1 C2 -171.2(4) . . . . ?
Zn1 O2 C1 O1 -5.1(10) . . . . ?
Zn1 O2 C1 C2 174.7(4) . . . . ?
O1 C1 C2 C7 -9.4(8) . . . . ?
O2 C1 C2 C7 170.7(5) . . . . ?
O1 C1 C2 C3 171.4(6) . . . . ?
O2 C1 C2 C3 -8.5(9) . . . . ?
C7 C2 C3 N5A -178.2(13) . . . . ?
C1 C2 C3 N5A 1.0(16) . . . . ?
C7 C2 C3 C4 0.7(10) . . . . ?
C1 C2 C3 C4 179.9(6) . . . . ?
N5A C3 C4 N5C 3.8(19) . . . . ?
C2 C3 C4 N5C -175.2(15) . . . . ?
N5A C3 C4 C5 178.2(11) . . . . ?
C2 C3 C4 C5 -0.8(10) . . . . ?
N5C C4 C5 C6 173.1(17) . . . . ?
C3 C4 C5 C6 -0.5(10) . . . . ?
N5C C4 C5 C8 -6.2(19) . . . . ?
C3 C4 C5 C8 -179.8(6) . . . . ?
C4 C5 C6 C7 1.8(9) . . . . ?
C8 C5 C6 C7 -179.0(5) . . . . ?
C4 C5 C6 N5B -169.5(9) . . . . ?
C8 C5 C6 N5B 9.8(11) . . . . ?
N5B C6 C7 C2 170.1(8) . . . . ?
C5 C6 C7 C2 -1.9(9) . . . . ?
C3 C2 C7 C6 0.6(9) . . . . ?
C1 C2 C7 C6 -178.6(5) . . . . ?
Zn1 O4 C8 O3 -3.9(9) 3_455 . . . ?
Zn1 O4 C8 C5 174.1(4) 3_455 . . . ?
Zn2 O3 C8 O4 3.3(9) 3_455 . . . ?
Zn2 O3 C8 C5 -174.7(4) 3_455 . . . ?
C4 C5 C8 O4 12.0(9) . . . . ?
C6 C5 C8 O4 -167.3(6) . . . . ?
C4 C5 C8 O3 -169.9(6) . . . . ?
C6 C5 C8 O3 10.8(8) . . . . ?
Zn1 O6 C9 O5 21.2(9) . . . . ?
Zn1 O6 C9 C10 -162.3(4) . . . . ?
Zn2 O5 C9 O6 -18.5(10) . . . . ?
Zn2 O5 C9 C10 165.0(4) . . . . ?
Zn1 O8 C16 O7 19.1(9) 3_445 . . . ?
Zn1 O8 C16 C13 -162.5(4) 3_445 . . . ?
Zn2 O7 C16 O8 -16.0(9) 3_445 . . . ?
Zn2 O7 C16 C13 165.6(4) 3_445 . . . ?
C21 N1 C17 C18 -1.4(9) . . . . ?
Zn2 N1 C17 C18 -176.6(5) . . . . ?
N1 C17 C18 C19 -0.3(10) . . . . ?
C17 C18 C19 C20 1.5(9) . . . . ?
C17 C18 C19 C22 178.4(6) . . . . ?
C18 C19 C20 C21 -1.1(9) . . . . ?
C22 C19 C20 C21 -177.9(6) . . . . ?
C17 N1 C21 C20 1.9(8) . . . . ?
Zn2 N1 C21 C20 177.0(4) . . . . ?
C19 C20 C21 N1 -0.6(9) . . . . ?
N3 N2 C22 C23B -16.5(13) . . . . ?
N3 N2 C22 C19 179.5(7) . . . . ?
N3 N2 C22 C23A 14.0(14) . . . . ?
C20 C19 C22 N2 178.2(7) . . . . ?
C18 C19 C22 N2 1.5(10) . . . . ?
C20 C19 C22 C23B 13.8(12) . . . . ?
C18 C19 C22 C23B -162.9(9) . . . . ?
C20 C19 C22 C23A -14.7(12) . . . . ?
C18 C19 C22 C23A 168.6(9) . . . . ?
N2 N3 C24 C26 174.4(8) . . . . ?
N2 N3 C24 C25C 40(2) . . . . ?
N2 N3 C24 C25B -52(2) . . . . ?
N2 N3 C24 C25A -7(2) . . . . ?
N3 C24 C26 C27 53.4(16) . . . . ?
C25C C24 C26 C27 -178(2) . . . . ?
C25B C24 C26 C27 -68(3) . . . . ?
C25A C24 C26 C27 -125.1(18) . . . . ?
N3 C24 C26 C27B -45(2) . . . . ?
C25C C24 C26 C27B 84(2) . . . . ?
C25B C24 C26 C27B -167(3) . . . . ?
C25A C24 C26 C27B 137(2) . . . . ?
N3 C24 C26 C27C 5.4(19) . . . . ?
C25C C24 C26 C27C 134(2) . . . . ?
C25B C24 C26 C27C -116(3) . . . . ?
C25A C24 C26 C27C -173(2) . . . . ?
N3 C24 C26 C30 -123.3(15) . . . . ?
C25C C24 C26 C30 6(2) . . . . ?
C25B C24 C26 C30 115(3) . . . . ?
C25A C24 C26 C30 58(2) . . . . ?
N3 C24 C26 C30C -175.5(14) . . . . ?
C25C C24 C26 C30C -47(2) . . . . ?
C25B C24 C26 C30C 63(3) . . . . ?
C25A C24 C26 C30C 6(2) . . . . ?
N3 C24 C26 C30B 129.1(14) . . . . ?
C25C C24 C26 C30B -102(2) . . . . ?
C25B C24 C26 C30B 7(3) . . . . ?
C25A C24 C26 C30B -49(2) . . . . ?
O6 C9 C10 C11C -152.2(12) . . . . ?
O5 C9 C10 C11C 24.5(14) . . . . ?
O6 C9 C10 C15B -35.0(13) . . . . ?
O5 C9 C10 C15B 141.7(12) . . . . ?
O6 C9 C10 C11A 176.2(7) . . . . ?
O5 C9 C10 C11A -7.1(9) . . . . ?
O6 C9 C10 C15A -1.1(9) . . . . ?
O5 C9 C10 C15A 175.6(7) . . . . ?
O6 C9 C10 C11B 152.9(11) . . . . ?
O5 C9 C10 C11B -30.4(13) . . . . ?
O6 C9 C10 C15C 30.6(13) . . . . ?
O5 C9 C10 C15C -152.7(11) . . . . ?
C11C C10 C11A C12A 78.4(19) . . . . ?
C15B C10 C11A C12A 32.0(10) . . . . ?
C15A C10 C11A C12A 0.0 . . . . ?
C11B C10 C11A C12A -86(2) . . . . ?
C15C C10 C11A C12A -30.9(9) . . . . ?
C9 C10 C11A C12A -177.3(6) . . . . ?
C10 C11A C12A C13 0.0 . . . . ?
C11A C12A C13 C12C -75(2) . . . . ?
C11A C12A C13 C12B 83(3) . . . . ?
C11A C12A C13 C14A 0.0 . . . . ?
C11A C12A C13 C14B -29.0(9) . . . . ?
C11A C12A C13 C16 -177.4(6) . . . . ?
C11A C12A C13 C14C 34.3(9) . . . . ?
O8 C16 C13 C12C 155.8(13) . . . . ?
O7 C16 C13 C12C -25.8(14) . . . . ?
O8 C16 C13 C12B -149.8(12) . . . . ?
O7 C16 C13 C12B 28.6(13) . . . . ?
O8 C16 C13 C12A -173.3(7) . . . . ?
O7 C16 C13 C12A 5.2(9) . . . . ?
O8 C16 C13 C14A 9.3(9) . . . . ?
O7 C16 C13 C14A -172.2(7) . . . . ?
O8 C16 C13 C14B 41.8(12) . . . . ?
O7 C16 C13 C14B -139.8(11) . . . . ?
O8 C16 C13 C14C -27.1(12) . . . . ?
O7 C16 C13 C14C 151.4(11) . . . . ?
C12C C13 C14A C15A 27.1(11) . . . . ?
C12B C13 C14A C15A -22.2(11) . . . . ?
C12A C13 C14A C15A 0.0 . . . . ?
C14B C13 C14A C15A 76.0(17) . . . . ?
C16 C13 C14A C15A 177.4(6) . . . . ?
C14C C13 C14A C15A -84.0(14) . . . . ?
C11C C10 C15A N6A 159.6(19) . . . . ?
C15B C10 C15A N6A 102(2) . . . . ?
C11A C10 C15A N6A -171.4(17) . . . . ?
C11B C10 C15A N6A -148.3(18) . . . . ?
C15C C10 C15A N6A -84(2) . . . . ?
C9 C10 C15A N6A 5.8(18) . . . . ?
C11C C10 C15A C14A -29.0(10) . . . . ?
C15B C10 C15A C14A -86.3(17) . . . . ?
C11A C10 C15A C14A 0.0 . . . . ?
C11B C10 C15A C14A 23.1(10) . . . . ?
C15C C10 C15A C14A 87.3(16) . . . . ?
C9 C10 C15A C14A 177.2(6) . . . . ?
C13 C14A C15A N6A 172.7(15) . . . . ?
C13 C14A C15A C10 0.0 . . . . ?
C11C C10 C11B C12B 72.0(19) . . . . ?
C15B C10 C11B C12B 9(3) . . . . ?
C11A C10 C11B C12B 82(3) . . . . ?
C15A C10 C11B C12B -23(2) . . . . ?
C15C C10 C11B C12B -49(2) . . . . ?
C9 C10 C11B C12B -178.8(14) . . . . ?
C12C C13 C12B C11B -72(2) . . . . ?
C12A C13 C12B C11B -86(3) . . . . ?
C14A C13 C12B C11B 22(2) . . . . ?
C14B C13 C12B C11B -9(3) . . . . ?
C16 C13 C12B C11B -178.4(14) . . . . ?
C14C C13 C12B C11B 50(2) . . . . ?
C10 C11B C12B C13 1(3) . . . . ?
C12C C13 C14B C15B 48(2) . . . . ?
C12B C13 C14B C15B 9(2) . . . . ?
C12A C13 C14B C15B 30(2) . . . . ?
C14A C13 C14B C15B -87(2) . . . . ?
C16 C13 C14B C15B 177.9(15) . . . . ?
C14C C13 C14B C15B -74.8(19) . . . . ?
C11C C10 C15B N6B 144(2) . . . . ?
C11A C10 C15B N6B 163(2) . . . . ?
C15A C10 C15B N6B -88(3) . . . . ?
C11B C10 C15B N6B -175(2) . . . . ?
C15C C10 C15B N6B -92(3) . . . . ?
C9 C10 C15B N6B 13(3) . . . . ?
C11C C10 C15B C14B -51(2) . . . . ?
C11A C10 C15B C14B -32(2) . . . . ?
C15A C10 C15B C14B 77(2) . . . . ?
C11B C10 C15B C14B -10(3) . . . . ?
C15C C10 C15B C14B 73.5(19) . . . . ?
C9 C10 C15B C14B 178.4(14) . . . . ?
C13 C14B C15B N6B 168.5(18) . . . . ?
C13 C14B C15B C10 1(3) . . . . ?
C15B C10 C11C C12C 55(2) . . . . ?
C11A C10 C11C C12C -84(2) . . . . ?
C15A C10 C11C C12C 31(2) . . . . ?
C11B C10 C11C C12C -76(2) . . . . ?
C15C C10 C11C C12C 2(3) . . . . ?
C9 C10 C11C C12C -175.5(15) . . . . ?
C12B C13 C12C C11C 79(2) . . . . ?
C12A C13 C12C C11C 90(3) . . . . ?
C14A C13 C12C C11C -27(2) . . . . ?
C14B C13 C12C C11C -48(2) . . . . ?
C16 C13 C12C C11C -176.0(16) . . . . ?
C14C C13 C12C C11C 7(3) . . . . ?
C10 C11C C12C C13 -3(3) . . . . ?
C12C C13 C14C C15C -10(2) . . . . ?
C12B C13 C14C C15C -54(2) . . . . ?
C12A C13 C14C C15C -39(2) . . . . ?
C14A C13 C14C C15C 73.1(19) . . . . ?
C14B C13 C14C C15C 62.2(18) . . . . ?
C16 C13 C14C C15C 172.6(14) . . . . ?
C13 C14C C15C N6C 178.2(17) . . . . ?
C13 C14C C15C C10 9(3) . . . . ?
C11C C10 C15C N6C -171(2) . . . . ?
C15B C10 C15C N6C 116(3) . . . . ?
C11A C10 C15C N6C -140(2) . . . . ?
C15A C10 C15C N6C 112(3) . . . . ?
C11B C10 C15C N6C -123(3) . . . . ?
C9 C10 C15C N6C 6(3) . . . . ?
C11C C10 C15C C14C -6(3) . . . . ?
C15B C10 C15C C14C -78.5(19) . . . . ?
C11A C10 C15C C14C 25(2) . . . . ?
C15A C10 C15C C14C -82(2) . . . . ?
C11B C10 C15C C14C 42(2) . . . . ?
C9 C10 C15C C14C 171.7(15) . . . . ?
C27B C26 C27 C28 -58.5(14) . . . . ?
C27C C26 C27 C28 -75.9(18) . . . . ?
C30 C26 C27 C28 -5.4(16) . . . . ?
C30C C26 C27 C28 39.2(15) . . . . ?
C30B C26 C27 C28 67.7(13) . . . . ?
C24 C26 C27 C28 177.7(11) . . . . ?
C26 C27 C28 N4 1.6(18) . . . . ?
N4 C29 C30 C26 -10(3) . . . . ?
C27 C26 C30 C29 9(2) . . . . ?
C27B C26 C30 C29 72.6(19) . . . . ?
C27C C26 C30 C29 49(2) . . . . ?
C30C C26 C30 C29 -73(2) . . . . ?
C30B C26 C30 C29 -52.6(19) . . . . ?
C24 C26 C30 C29 -174.3(14) . . . . ?
C27 C26 C27B C28B 62(2) . . . . ?
C27C C26 C27B C28B 79(2) . . . . ?
C30 C26 C27B C28B -66(2) . . . . ?
C30C C26 C27B C28B -43(2) . . . . ?
C30B C26 C27B C28B 4(3) . . . . ?
C24 C26 C27B C28B 177.7(16) . . . . ?
C26 C27B C28B N4 -6(3) . . . . ?
N4 C29B C30B C26 -22(3) . . . . ?
C27 C26 C30B C29B -57.2(18) . . . . ?
C27B C26 C30B C29B 9(3) . . . . ?
C27C C26 C30B C29B -33(2) . . . . ?
C30 C26 C30B C29B 65.9(19) . . . . ?
C30C C26 C30B C29B 85(2) . . . . ?
C24 C26 C30B C29B -164.8(15) . . . . ?
C27 C26 C27C C28C 79(2) . . . . ?
C27B C26 C27C C28C -75(2) . . . . ?
C30 C26 C27C C28C -44(2) . . . . ?
C30C C26 C27C C28C -3(3) . . . . ?
C30B C26 C27C C28C 45(2) . . . . ?
C24 C26 C27C C28C 175.8(16) . . . . ?
C26 C27C C28C N4 -2(3) . . . . ?
N4 C29C C30C C26 -16(3) . . . . ?
C27 C26 C30C C29C -32(2) . . . . ?
C27B C26 C30C C29C 53(2) . . . . ?
C27C C26 C30C C29C 13(3) . . . . ?
C30 C26 C30C C29C 84(2) . . . . ?
C30B C26 C30C C29C -68(2) . . . . ?
C24 C26 C30C C29C -166.6(16) . . . . ?
C27C C28C N4 C28B 76(2) . . . . ?
C27C C28C N4 C29 44(2) . . . . ?
C27C C28C N4 C28 -72(2) . . . . ?
C27C C28C N4 C29B -49(2) . . . . ?
C27C C28C N4 C29C -2(3) . . . . ?
C27C C28C N4 Zn1 -176.1(16) . . . 6_565 ?
C27B C28B N4 C28C -72(2) . . . . ?
C27B C28B N4 C29 73(2) . . . . ?
C27B C28B N4 C28 -51(2) . . . . ?
C27B C28B N4 C29B -6(3) . . . . ?
C27B C28B N4 C29C 47(2) . . . . ?
C27B C28B N4 Zn1 -174.2(15) . . . 6_565 ?
C30 C29 N4 C28C -36(2) . . . . ?
C30 C29 N4 C28B -60.3(19) . . . . ?
C30 C29 N4 C28 6(3) . . . . ?
C30 C29 N4 C29B 59(2) . . . . ?
C30 C29 N4 C29C 84(2) . . . . ?
C30 C29 N4 Zn1 -175.7(14) . . . 6_565 ?
C27 C28 N4 C28C 76.1(19) . . . . ?
C27 C28 N4 C28B 54.5(16) . . . . ?
C27 C28 N4 C29 -2(2) . . . . ?
C27 C28 N4 C29B -76.6(16) . . . . ?
C27 C28 N4 C29C -47.7(17) . . . . ?
C27 C28 N4 Zn1 179.9(9) . . . 6_565 ?
C30B C29B N4 C28C 59(2) . . . . ?
C30B C29B N4 C28B 20(3) . . . . ?
C30B C29B N4 C29 -42(2) . . . . ?
C30B C29B N4 C28 77(2) . . . . ?
C30B C29B N4 C29C -65.1(19) . . . . ?
C30B C29B N4 Zn1 -170.8(15) . . . 6_565 ?
C30C C29C N4 C28C 10(2) . . . . ?
C30C C29C N4 C28B -34(2) . . . . ?
C30C C29C N4 C29 -66.2(19) . . . . ?
C30C C29C N4 C28 50(2) . . . . ?
C30C C29C N4 C29B 80.7(19) . . . . ?
C30C C29C N4 Zn1 -175.2(13) . . . 6_565 ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         1.412
_refine_diff_density_min         -1.557
_refine_diff_density_rms         0.148

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.478 -0.005 -0.002 4040 993 ' '
2 0.036 0.062 0.131 6 0 ' '
3 0.964 0.062 0.369 6 1 ' '
4 0.536 0.438 0.631 6 1 ' '
5 0.464 0.438 0.869 6 1 ' '
6 0.536 0.562 0.131 6 0 ' '
7 0.464 0.562 0.369 6 1 ' '
8 0.036 0.938 0.631 6 1 ' '
9 0.964 0.938 0.869 6 1 ' '
_platon_squeeze_details          
;
Difference electron density maps revealed the presence of disordered 
lattice DMF molecules, which were ultimately modeled through the
use of the SQUEEZE subroutine of the PLATON software suite. PLATON 
Reference: P. v.d. Sluis & A.L. Spek. Acta Cryst. (1990), A46, 194. 
One solvent accessible void per lattice were found, comprising a 
total volume of 4040 A3 and contributing a total of 993 electrons. 
The void was thus assigned to 25 disordered toluene molecules, which 
contribute 40x25 = 1000 electrons, and ocuppy about 2500 A3 in space. 
The larger volume of the void may be a result of the disorder. The
contributions have been included in all derived crystal quantities 
although the precise composition of the lattice solvate is somewhat 
speculative.
;

_database_code_depnum_ccdc_archive 'CCDC 1006209'
