 
data_so120x 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety            
 'C42 H30 N8 O1 Zn, C12 H6 O12' 
_chemical_formula_sum 
 'C54 H36 N8 O13 Zn' 
_chemical_formula_weight          1070.28 
 
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                    11.8660(3) 
_cell_length_b                    13.8803(4) 
_cell_length_c                    20.4843(5) 
_cell_angle_alpha                 78.2372(16) 
_cell_angle_beta                  78.1856(17) 
_cell_angle_gamma                 84.2881(8) 
_cell_volume                      3227.13(15) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     110(2) 
_cell_measurement_reflns_used     11778
_cell_measurement_theta_min       1.41
_cell_measurement_theta_max       27.88
 
_exptl_crystal_description        'prism'
_exptl_crystal_colour             'red'
_exptl_crystal_size_max           0.50 
_exptl_crystal_size_mid           0.40 
_exptl_crystal_size_min           0.20 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.101 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1100 
_exptl_absorpt_coefficient_mu     0.439 
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_correction_T_min   0.8104 
_exptl_absorpt_correction_T_max   0.9173 
_exptl_absorpt_process_details    'Blessing, 1995'
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       110(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   'Nonius KappaCCD'
_diffrn_measurement_method        '0.5 deg. φ and ω scans'
_diffrn_detector_area_resol_mean  12.8
_diffrn_standards_number          0 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             35843 
_diffrn_reflns_av_R_equivalents   0.0510 
_diffrn_reflns_av_sigmaI/netI     0.0805 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        15 
_diffrn_reflns_limit_k_min        -18 
_diffrn_reflns_limit_k_max        18 
_diffrn_reflns_limit_l_min        -25 
_diffrn_reflns_limit_l_max        26 
_diffrn_reflns_theta_min          2.57 
_diffrn_reflns_theta_max          27.90 
_reflns_number_total              15151 
_reflns_number_gt                 9766 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'Collect, Nonius B.V.'
_computing_cell_refinement        'Denzo'
_computing_data_reduction         'Denzo & Scalepack'
_computing_structure_solution     'SIR-97'                      
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 The asymmetric unit contains additional crystallization solvent: 
 3 molecules of MeOH and one molecule o-dichlorobenzene. Presence of these
 species was clearly identified in difference electron density maps.
 Yet, molecules of the solvent were found severely disordered, and
 could not be modeled reliably by discrete atoms. The conventional
 refinement converged at R1=0.104.
 Contribution of the disordered solvent was then subtracted from the
 diffraction data by the Squeeze procedure, using the PLATON software
 (Spek, 2003). The resulting structural model represents a precise
 description of the Zn(EtOH)TPyP-mellitic acid network.
; 
 
_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)+(0.1035P)²+0.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          15151 
_refine_ls_number_parameters      692 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0924 
_refine_ls_R_factor_gt            0.0598 
_refine_ls_wR_factor_ref          0.1672 
_refine_ls_wR_factor_gt           0.1553 
_refine_ls_goodness_of_fit_ref    0.960 
_refine_ls_restrained_S_all       0.960 
_refine_ls_shift/su_max           0.012 
_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 
Zn Zn 0.60796(3) 0.14726(2) 0.136283(13) 0.02625(10) Uani 1 1 d . . . 
C1 C 0.7469(2) -0.01620(18) 0.06517(12) 0.0290(6) Uani 1 1 d . . . 
C2 C 0.8251(3) -0.1004(2) 0.07685(13) 0.0371(7) Uani 1 1 d . . . 
H2 H 0.8653 -0.1370 0.0438 0.044 Uiso 1 1 calc R . . 
C3 C 0.8315(3) -0.1187(2) 0.14366(13) 0.0388(7) Uani 1 1 d . . . 
H3 H 0.8768 -0.1700 0.1664 0.047 Uiso 1 1 calc R . . 
C4 C 0.7552(3) -0.04435(18) 0.17335(12) 0.0310(6) Uani 1 1 d . . . 
C5 C 0.7367(3) -0.03612(18) 0.24187(12) 0.0310(6) Uani 1 1 d . . . 
C6 C 0.6625(3) 0.03421(19) 0.27240(12) 0.0323(6) Uani 1 1 d . . . 
C7 C 0.6390(3) 0.0378(2) 0.34390(13) 0.0428(7) Uani 1 1 d . . . 
H7 H 0.6724 -0.0055 0.3781 0.051 Uiso 1 1 calc R . . 
C8 C 0.5617(3) 0.1131(2) 0.35328(13) 0.0422(7) Uani 1 1 d . . . 
H8 H 0.5306 0.1337 0.3951 0.051 Uiso 1 1 calc R . . 
C9 C 0.5346(2) 0.15709(19) 0.28783(12) 0.0310(6) Uani 1 1 d . . . 
C10 C 0.4548(2) 0.23764(19) 0.27558(12) 0.0307(6) Uani 1 1 d . . . 
C11 C 0.4254(2) 0.28040(18) 0.21289(12) 0.0290(6) Uani 1 1 d . . . 
C12 C 0.3438(3) 0.3619(2) 0.20147(13) 0.0368(6) Uani 1 1 d . . . 
H12 H 0.2999 0.3962 0.2349 0.044 Uiso 1 1 calc R . . 
C13 C 0.3404(3) 0.3813(2) 0.13482(13) 0.0357(6) Uani 1 1 d . . . 
H13 H 0.2942 0.4320 0.1123 0.043 Uiso 1 1 calc R . . 
C14 C 0.4197(2) 0.31108(19) 0.10406(13) 0.0313(6) Uani 1 1 d . . . 
C15 C 0.4411(2) 0.30484(19) 0.03469(13) 0.0322(6) Uani 1 1 d . . . 
C16 C 0.5160(3) 0.2351(2) 0.00503(13) 0.0377(7) Uani 1 1 d . . . 
C17 C 0.5291(4) 0.2246(3) -0.06505(15) 0.0606(11) Uani 1 1 d . . . 
H17 H 0.4919 0.2651 -0.0987 0.073 Uiso 1 1 calc R . . 
C18 C 0.6035(3) 0.1469(2) -0.07362(14) 0.0535(9) Uani 1 1 d . . . 
H18 H 0.6286 0.1224 -0.1146 0.064 Uiso 1 1 calc R . . 
C19 C 0.6388(3) 0.1070(2) -0.00942(12) 0.0347(6) Uani 1 1 d . . . 
C20 C 0.7156(2) 0.02607(19) 0.00248(12) 0.0305(6) Uani 1 1 d . . . 
N21 N 0.7046(2) 0.01746(15) 0.12475(10) 0.0290(5) Uani 1 1 d . . . 
N22 N 0.59699(19) 0.10759(14) 0.23952(10) 0.0273(5) Uani 1 1 d . . . 
N23 N 0.47222(19) 0.25038(15) 0.15230(10) 0.0279(5) Uani 1 1 d . . . 
N24 N 0.5842(2) 0.16230(15) 0.03810(10) 0.0300(5) Uani 1 1 d . . . 
C25 C 0.7708(2) -0.02076(19) -0.05718(12) 0.0303(6) Uani 1 1 d . . . 
C26 C 0.8869(3) -0.0119(2) -0.08520(13) 0.0374(7) Uani 1 1 d . . . 
H26 H 0.9329 0.0242 -0.0670 0.045 Uiso 1 1 calc R . . 
C27 C 0.9350(3) -0.0566(2) -0.14023(13) 0.0380(7) Uani 1 1 d . . . 
H27 H 1.0147 -0.0506 -0.1590 0.046 Uiso 1 1 calc R . . 
N28 N 0.8734(2) -0.10772(17) -0.16767(10) 0.0357(5) Uani 1 1 d . . . 
C29 C 0.7618(3) -0.1152(2) -0.14119(13) 0.0394(7) Uani 1 1 d . . . 
H29 H 0.7175 -0.1510 -0.1607 0.047 Uiso 1 1 calc R . . 
C30 C 0.7073(3) -0.0728(2) -0.08608(13) 0.0383(7) Uani 1 1 d . . . 
H30 H 0.6273 -0.0796 -0.0685 0.046 Uiso 1 1 calc R . . 
C31 C 0.8040(3) -0.10594(19) 0.28757(12) 0.0328(6) Uani 1 1 d . . . 
C32 C 0.7894(3) -0.20701(19) 0.30399(13) 0.0380(7) Uani 1 1 d . . . 
H32 H 0.7375 -0.2350 0.2844 0.046 Uiso 1 1 calc R . . 
C33 C 0.8510(3) -0.2661(2) 0.34903(13) 0.0393(7) Uani 1 1 d . . . 
H33 H 0.8413 -0.3350 0.3603 0.047 Uiso 1 1 calc R . . 
N34 N 0.9243(2) -0.22750(15) 0.37715(10) 0.0351(5) Uani 1 1 d . . . 
C35 C 0.9416(3) -0.13085(19) 0.36118(14) 0.0393(7) Uani 1 1 d . . . 
H35 H 0.9947 -0.1049 0.3811 0.047 Uiso 1 1 calc R . . 
C36 C 0.8828(3) -0.06887(19) 0.31612(14) 0.0405(7) Uani 1 1 d . . . 
H36 H 0.8962 -0.0006 0.3046 0.049 Uiso 1 1 calc R . . 
C37 C 0.3943(2) 0.28166(18) 0.33538(12) 0.0303(6) Uani 1 1 d . . . 
C38 C 0.2803(3) 0.2666(3) 0.36374(16) 0.0520(9) Uani 1 1 d . . . 
H38 H 0.2385 0.2263 0.3460 0.062 Uiso 1 1 calc R . . 
C39 C 0.2264(3) 0.3100(2) 0.41808(15) 0.0472(8) Uani 1 1 d . . . 
H39 H 0.1485 0.2974 0.4381 0.057 Uiso 1 1 calc R . . 
N40 N 0.2808(2) 0.36817(16) 0.44244(11) 0.0350(5) Uani 1 1 d . . . 
C41 C 0.4503(3) 0.3402(3) 0.36381(16) 0.0541(9) Uani 1 1 d . . . 
H41 H 0.5296 0.3514 0.3468 0.065 Uiso 1 1 calc R . . 
C42 C 0.3907(3) 0.3824(3) 0.41690(18) 0.0602(10) Uani 1 1 d . . . 
H42 H 0.4299 0.4231 0.4359 0.072 Uiso 1 1 calc R . . 
C43 C 0.3739(3) 0.3756(2) -0.01002(13) 0.0357(6) Uani 1 1 d . . . 
C44 C 0.4232(3) 0.4540(2) -0.05628(15) 0.0440(7) Uani 1 1 d . . . 
H44 H 0.5017 0.4657 -0.0591 0.053 Uiso 1 1 calc R . . 
C45 C 0.3582(3) 0.5154(2) -0.09857(16) 0.0489(8) Uani 1 1 d . . . 
H45 H 0.3938 0.5686 -0.1305 0.059 Uiso 1 1 calc R . . 
N46 N 0.2480(2) 0.50275(18) -0.09623(12) 0.0435(6) Uani 1 1 d . . . 
C47 C 0.1990(3) 0.4293(3) -0.05008(17) 0.0559(9) Uani 1 1 d . . . 
H47 H 0.1198 0.4206 -0.0476 0.067 Uiso 1 1 calc R . . 
C48 C 0.2570(3) 0.3656(3) -0.00583(17) 0.0559(9) Uani 1 1 d . . . 
H48 H 0.2178 0.3154 0.0272 0.067 Uiso 1 1 calc R . . 
O49 O 0.75303(17) 0.23524(13) 0.12355(8) 0.0339(4) Uani 1 1 d . . . 
H49 H 0.7812 0.2290 0.1609 0.051 Uiso 1 1 d . . . 
C50 C 0.8449(3) 0.2296(3) 0.06573(16) 0.0577(9) Uani 1 1 d . . . 
H50A H 0.8116 0.2501 0.0241 0.069 Uiso 1 1 calc R . . 
H50B H 0.8731 0.1597 0.0680 0.069 Uiso 1 1 calc R . . 
C51 C 0.9436(4) 0.2874(3) 0.0582(2) 0.0727(11) Uani 1 1 d . . . 
H51A H 0.9190 0.3576 0.0515 0.109 Uiso 1 1 calc R . . 
H51B H 1.0013 0.2744 0.0188 0.109 Uiso 1 1 calc R . . 
H51C H 0.9774 0.2691 0.0991 0.109 Uiso 1 1 calc R . . 
C52 C 0.7728(2) 0.41244(17) 0.36741(12) 0.0268(5) Uani 1 1 d . . . 
C53 C 0.8079(2) 0.35592(17) 0.31668(12) 0.0274(5) Uani 1 1 d . . . 
C54 C 0.8781(2) 0.27013(17) 0.32907(11) 0.0265(5) Uani 1 1 d . . . 
C55 C 0.9086(2) 0.23785(17) 0.39295(11) 0.0253(5) Uani 1 1 d . . . 
C56 C 0.8731(2) 0.29470(16) 0.44372(11) 0.0237(5) Uani 1 1 d . . . 
C57 C 0.8059(2) 0.38337(17) 0.43008(12) 0.0264(5) Uani 1 1 d . . . 
C58 C 0.6979(3) 0.50671(19) 0.35458(14) 0.0354(6) Uani 1 1 d . . . 
O59 O 0.60574(19) 0.51205(15) 0.39900(13) 0.0523(6) Uani 1 1 d . . . 
H59 H 0.5781 0.5706 0.3948 0.078 Uiso 1 1 calc R . . 
O60 O 0.7292(2) 0.56963(15) 0.30383(13) 0.0606(7) Uani 1 1 d . . . 
C61 C 0.7661(3) 0.38893(18) 0.25032(13) 0.0324(6) Uani 1 1 d . . . 
O62 O 0.6648(2) 0.39740(17) 0.24887(10) 0.0491(5) Uani 1 1 d . . . 
O63 O 0.84983(18) 0.40554(14) 0.19722(9) 0.0381(5) Uani 1 1 d . . . 
H63 H 0.8223 0.4345 0.1632 0.057 Uiso 1 1 calc R . . 
C64 C 0.9259(3) 0.21457(18) 0.27224(12) 0.0298(6) Uani 1 1 d . . . 
O65 O 0.86535(18) 0.18633(13) 0.23943(9) 0.0365(4) Uani 1 1 d . . . 
O66 O 1.03721(19) 0.20288(17) 0.26289(10) 0.0461(5) Uani 1 1 d . . . 
H66 H 1.0607 0.1662 0.2343 0.069 Uiso 1 1 calc R . . 
C67 C 0.9760(2) 0.14167(18) 0.40676(12) 0.0301(6) Uani 1 1 d . . . 
O68 O 0.9494(2) 0.06766(15) 0.39261(12) 0.0583(7) Uani 1 1 d . . . 
O69 O 1.06287(18) 0.14485(13) 0.43623(10) 0.0378(5) Uani 1 1 d . . . 
H69 H 1.0971 0.0887 0.4424 0.057 Uiso 1 1 calc R . . 
C70 C 0.9085(2) 0.26332(17) 0.51205(12) 0.0281(6) Uani 1 1 d . . . 
O71 O 0.86894(18) 0.18737(13) 0.55041(9) 0.0376(5) Uani 1 1 d . . . 
O72 O 0.97741(17) 0.31819(12) 0.52435(8) 0.0308(4) Uani 1 1 d . . . 
H72 H 1.0052 0.2895 0.5583 0.046 Uiso 1 1 calc R . . 
C73 C 0.7753(2) 0.44673(18) 0.48348(12) 0.0291(6) Uani 1 1 d . . . 
O74 O 0.7268(2) 0.41174(13) 0.54109(9) 0.0439(5) Uani 1 1 d . . . 
O75 O 0.80412(18) 0.53564(12) 0.46304(8) 0.0347(4) Uani 1 1 d . . . 
H75 H 0.7875 0.5659 0.4956 0.052 Uiso 1 1 calc R . . 
 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Zn N22 2.0540(19) . ? 
Zn N24 2.054(2) . ? 
Zn N23 2.066(2) . ? 
Zn N21 2.066(2) . ? 
Zn O49 2.1511(19) . ? 
C1 N21 1.376(3) . ? 
C1 C20 1.405(4) . ? 
C1 C2 1.431(4) . ? 
C2 C3 1.356(4) . ? 
C2 H2 0.9500 . ? 
C3 C4 1.449(4) . ? 
C3 H3 0.9500 . ? 
C4 N21 1.372(3) . ? 
C4 C5 1.402(3) . ? 
C5 C6 1.404(4) . ? 
C5 C31 1.495(4) . ? 
C6 N22 1.368(3) . ? 
C6 C7 1.444(3) . ? 
C7 C8 1.338(4) . ? 
C7 H7 0.9500 . ? 
C8 C9 1.441(4) . ? 
C8 H8 0.9500 . ? 
C9 N22 1.369(3) . ? 
C9 C10 1.408(4) . ? 
C10 C11 1.398(4) . ? 
C10 C37 1.499(3) . ? 
C11 N23 1.380(3) . ? 
C11 C12 1.428(4) . ? 
C12 C13 1.345(4) . ? 
C12 H12 0.9500 . ? 
C13 C14 1.434(4) . ? 
C13 H13 0.9500 . ? 
C14 N23 1.373(3) . ? 
C14 C15 1.410(4) . ? 
C15 C16 1.394(4) . ? 
C15 C43 1.489(4) . ? 
C16 N24 1.385(3) . ? 
C16 C17 1.448(4) . ? 
C17 C18 1.340(5) . ? 
C17 H17 0.9500 . ? 
C18 C19 1.447(4) . ? 
C18 H18 0.9500 . ? 
C19 N24 1.380(3) . ? 
C19 C20 1.388(4) . ? 
C20 C25 1.502(3) . ? 
C25 C30 1.381(4) . ? 
C25 C26 1.387(4) . ? 
C26 C27 1.390(4) . ? 
C26 H26 0.9500 . ? 
C27 N28 1.337(4) . ? 
C27 H27 0.9500 . ? 
N28 C29 1.330(4) . ? 
C29 C30 1.391(4) . ? 
C29 H29 0.9500 . ? 
C30 H30 0.9500 . ? 
C31 C36 1.386(4) . ? 
C31 C32 1.394(4) . ? 
C32 C33 1.381(4) . ? 
C32 H32 0.9500 . ? 
C33 N34 1.342(4) . ? 
C33 H33 0.9500 . ? 
N34 C35 1.341(3) . ? 
C35 C36 1.378(4) . ? 
C35 H35 0.9500 . ? 
C36 H36 0.9500 . ? 
C37 C38 1.377(4) . ? 
C37 C41 1.379(4) . ? 
C38 C39 1.385(4) . ? 
C38 H38 0.9500 . ? 
C39 N40 1.310(4) . ? 
C39 H39 0.9500 . ? 
N40 C42 1.320(4) . ? 
C41 C42 1.374(4) . ? 
C41 H41 0.9500 . ? 
C42 H42 0.9500 . ? 
C43 C44 1.380(4) . ? 
C43 C48 1.391(5) . ? 
C44 C45 1.384(4) . ? 
C44 H44 0.9500 . ? 
C45 N46 1.326(4) . ? 
C45 H45 0.9500 . ? 
N46 C47 1.330(4) . ? 
C47 C48 1.373(4) . ? 
C47 H47 0.9500 . ? 
C48 H48 0.9500 . ? 
O49 C50 1.446(4) . ? 
O49 H49 0.8812 . ? 
C50 C51 1.449(5) . ? 
C50 H50A 0.9900 . ? 
C50 H50B 0.9900 . ? 
C51 H51A 0.9800 . ? 
C51 H51B 0.9800 . ? 
C51 H51C 0.9800 . ? 
C52 C57 1.389(3) . ? 
C52 C53 1.400(3) . ? 
C52 C58 1.515(4) . ? 
C53 C54 1.394(4) . ? 
C53 C61 1.510(3) . ? 
C54 C55 1.402(3) . ? 
C54 C64 1.510(3) . ? 
C55 C56 1.404(3) . ? 
C55 C67 1.493(3) . ? 
C56 C57 1.408(3) . ? 
C56 C70 1.510(3) . ? 
C57 C73 1.506(3) . ? 
C58 O60 1.232(3) . ? 
C58 O59 1.278(4) . ? 
O59 H59 0.8400 . ? 
C61 O62 1.202(4) . ? 
C61 O63 1.313(3) . ? 
O63 H63 0.8400 . ? 
C64 O65 1.218(3) . ? 
C64 O66 1.294(4) . ? 
O66 H66 0.8400 . ? 
C67 O68 1.210(3) . ? 
C67 O69 1.305(3) . ? 
O69 H69 0.8400 . ? 
C70 O71 1.248(3) . ? 
C70 O72 1.265(3) . ? 
O72 H72 0.8400 . ? 
C73 O74 1.226(3) . ? 
C73 O75 1.277(3) . ? 
O75 H75 0.8400 . ? 
 
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 
N22 Zn N24 164.85(9) . . ? 
N22 Zn N23 89.20(8) . . ? 
N24 Zn N23 88.78(8) . . ? 
N22 Zn N21 89.24(8) . . ? 
N24 Zn N21 88.37(8) . . ? 
N23 Zn N21 163.21(9) . . ? 
N22 Zn O49 93.25(8) . . ? 
N24 Zn O49 101.88(8) . . ? 
N23 Zn O49 101.07(8) . . ? 
N21 Zn O49 95.71(8) . . ? 
N21 C1 C20 124.3(2) . . ? 
N21 C1 C2 110.2(2) . . ? 
C20 C1 C2 125.5(2) . . ? 
C3 C2 C1 107.6(2) . . ? 
C3 C2 H2 126.2 . . ? 
C1 C2 H2 126.2 . . ? 
C2 C3 C4 106.1(2) . . ? 
C2 C3 H3 127.0 . . ? 
C4 C3 H3 127.0 . . ? 
N21 C4 C5 124.9(2) . . ? 
N21 C4 C3 110.4(2) . . ? 
C5 C4 C3 124.8(2) . . ? 
C6 C5 C4 126.2(2) . . ? 
C6 C5 C31 115.5(2) . . ? 
C4 C5 C31 118.2(2) . . ? 
N22 C6 C5 125.3(2) . . ? 
N22 C6 C7 109.2(2) . . ? 
C5 C6 C7 125.5(2) . . ? 
C8 C7 C6 107.6(2) . . ? 
C8 C7 H7 126.2 . . ? 
C6 C7 H7 126.2 . . ? 
C7 C8 C9 107.0(2) . . ? 
C7 C8 H8 126.5 . . ? 
C9 C8 H8 126.5 . . ? 
N22 C9 C10 125.1(2) . . ? 
N22 C9 C8 109.6(2) . . ? 
C10 C9 C8 125.2(2) . . ? 
C11 C10 C9 126.3(2) . . ? 
C11 C10 C37 116.5(2) . . ? 
C9 C10 C37 117.2(2) . . ? 
N23 C11 C10 124.8(2) . . ? 
N23 C11 C12 109.7(2) . . ? 
C10 C11 C12 125.5(2) . . ? 
C13 C12 C11 107.5(2) . . ? 
C13 C12 H12 126.3 . . ? 
C11 C12 H12 126.3 . . ? 
C12 C13 C14 107.1(2) . . ? 
C12 C13 H13 126.4 . . ? 
C14 C13 H13 126.4 . . ? 
N23 C14 C15 124.7(2) . . ? 
N23 C14 C13 109.8(2) . . ? 
C15 C14 C13 125.5(2) . . ? 
C16 C15 C14 125.5(2) . . ? 
C16 C15 C43 117.2(2) . . ? 
C14 C15 C43 117.2(2) . . ? 
N24 C16 C15 125.9(2) . . ? 
N24 C16 C17 109.4(2) . . ? 
C15 C16 C17 124.5(3) . . ? 
C18 C17 C16 107.2(3) . . ? 
C18 C17 H17 126.4 . . ? 
C16 C17 H17 126.4 . . ? 
C17 C18 C19 107.9(2) . . ? 
C17 C18 H18 126.1 . . ? 
C19 C18 H18 126.1 . . ? 
N24 C19 C20 125.4(2) . . ? 
N24 C19 C18 109.2(2) . . ? 
C20 C19 C18 125.4(2) . . ? 
C19 C20 C1 126.1(2) . . ? 
C19 C20 C25 117.1(2) . . ? 
C1 C20 C25 116.8(2) . . ? 
C4 N21 C1 105.8(2) . . ? 
C4 N21 Zn 126.20(16) . . ? 
C1 N21 Zn 127.27(16) . . ? 
C6 N22 C9 106.6(2) . . ? 
C6 N22 Zn 126.16(16) . . ? 
C9 N22 Zn 126.70(17) . . ? 
C14 N23 C11 105.9(2) . . ? 
C14 N23 Zn 127.21(16) . . ? 
C11 N23 Zn 126.51(17) . . ? 
C19 N24 C16 106.3(2) . . ? 
C19 N24 Zn 127.19(17) . . ? 
C16 N24 Zn 126.35(17) . . ? 
C30 C25 C26 118.2(2) . . ? 
C30 C25 C20 121.1(2) . . ? 
C26 C25 C20 120.8(2) . . ? 
C25 C26 C27 119.1(3) . . ? 
C25 C26 H26 120.4 . . ? 
C27 C26 H26 120.4 . . ? 
N28 C27 C26 122.5(3) . . ? 
N28 C27 H27 118.8 . . ? 
C26 C27 H27 118.8 . . ? 
C29 N28 C27 118.3(2) . . ? 
N28 C29 C30 122.7(3) . . ? 
N28 C29 H29 118.6 . . ? 
C30 C29 H29 118.6 . . ? 
C25 C30 C29 119.2(3) . . ? 
C25 C30 H30 120.4 . . ? 
C29 C30 H30 120.4 . . ? 
C36 C31 C32 118.3(2) . . ? 
C36 C31 C5 118.9(2) . . ? 
C32 C31 C5 122.8(3) . . ? 
C33 C32 C31 119.3(3) . . ? 
C33 C32 H32 120.3 . . ? 
C31 C32 H32 120.3 . . ? 
N34 C33 C32 120.9(2) . . ? 
N34 C33 H33 119.6 . . ? 
C32 C33 H33 119.6 . . ? 
C35 N34 C33 120.9(2) . . ? 
N34 C35 C36 120.4(3) . . ? 
N34 C35 H35 119.8 . . ? 
C36 C35 H35 119.8 . . ? 
C35 C36 C31 120.1(3) . . ? 
C35 C36 H36 119.9 . . ? 
C31 C36 H36 119.9 . . ? 
C38 C37 C41 117.1(2) . . ? 
C38 C37 C10 121.7(3) . . ? 
C41 C37 C10 121.2(3) . . ? 
C37 C38 C39 120.1(3) . . ? 
C37 C38 H38 119.9 . . ? 
C39 C38 H38 119.9 . . ? 
N40 C39 C38 121.4(3) . . ? 
N40 C39 H39 119.3 . . ? 
C38 C39 H39 119.3 . . ? 
C39 N40 C42 119.6(2) . . ? 
C42 C41 C37 119.5(3) . . ? 
C42 C41 H41 120.2 . . ? 
C37 C41 H41 120.2 . . ? 
N40 C42 C41 122.2(3) . . ? 
N40 C42 H42 118.9 . . ? 
C41 C42 H42 118.9 . . ? 
C44 C43 C48 117.2(3) . . ? 
C44 C43 C15 122.1(3) . . ? 
C48 C43 C15 120.7(3) . . ? 
C43 C44 C45 119.9(3) . . ? 
C43 C44 H44 120.1 . . ? 
C45 C44 H44 120.1 . . ? 
N46 C45 C44 122.4(3) . . ? 
N46 C45 H45 118.8 . . ? 
C44 C45 H45 118.8 . . ? 
C45 N46 C47 117.8(3) . . ? 
N46 C47 C48 123.4(3) . . ? 
N46 C47 H47 118.3 . . ? 
C48 C47 H47 118.3 . . ? 
C47 C48 C43 119.0(3) . . ? 
C47 C48 H48 120.5 . . ? 
C43 C48 H48 120.5 . . ? 
C50 O49 Zn 117.66(18) . . ? 
C50 O49 H49 110.6 . . ? 
Zn O49 H49 113.1 . . ? 
O49 C50 C51 117.5(3) . . ? 
O49 C50 H50A 107.9 . . ? 
C51 C50 H50A 107.9 . . ? 
O49 C50 H50B 107.9 . . ? 
C51 C50 H50B 107.9 . . ? 
H50A C50 H50B 107.2 . . ? 
C50 C51 H51A 109.5 . . ? 
C50 C51 H51B 109.5 . . ? 
H51A C51 H51B 109.5 . . ? 
C50 C51 H51C 109.5 . . ? 
H51A C51 H51C 109.5 . . ? 
H51B C51 H51C 109.5 . . ? 
C57 C52 C53 120.8(2) . . ? 
C57 C52 C58 119.0(2) . . ? 
C53 C52 C58 120.3(2) . . ? 
C54 C53 C52 119.5(2) . . ? 
C54 C53 C61 121.9(2) . . ? 
C52 C53 C61 118.7(2) . . ? 
C53 C54 C55 120.4(2) . . ? 
C53 C54 C64 119.6(2) . . ? 
C55 C54 C64 120.0(2) . . ? 
C56 C55 C54 119.9(2) . . ? 
C56 C55 C67 120.7(2) . . ? 
C54 C55 C67 119.4(2) . . ? 
C55 C56 C57 119.5(2) . . ? 
C55 C56 C70 120.9(2) . . ? 
C57 C56 C70 119.6(2) . . ? 
C52 C57 C56 119.9(2) . . ? 
C52 C57 C73 121.4(2) . . ? 
C56 C57 C73 118.7(2) . . ? 
O60 C58 O59 126.3(3) . . ? 
O60 C58 C52 118.9(3) . . ? 
O59 C58 C52 114.8(2) . . ? 
C58 O59 H59 109.5 . . ? 
O62 C61 O63 125.5(2) . . ? 
O62 C61 C53 120.9(2) . . ? 
O63 C61 C53 113.6(2) . . ? 
C61 O63 H63 109.5 . . ? 
O65 C64 O66 125.4(2) . . ? 
O65 C64 C54 123.0(3) . . ? 
O66 C64 C54 111.6(2) . . ? 
C64 O66 H66 109.5 . . ? 
O68 C67 O69 124.0(2) . . ? 
O68 C67 C55 121.7(3) . . ? 
O69 C67 C55 114.2(2) . . ? 
C67 O69 H69 109.5 . . ? 
O71 C70 O72 126.3(2) . . ? 
O71 C70 C56 118.5(2) . . ? 
O72 C70 C56 115.1(2) . . ? 
C70 O72 H72 109.5 . . ? 
O74 C73 O75 125.4(2) . . ? 
O74 C73 C57 120.1(2) . . ? 
O75 C73 C57 114.5(2) . . ? 
C73 O75 H75 109.5 . . ? 

loop_
 _geom_hbond_atom_site_label_D
 _geom_hbond_atom_site_label_H
 _geom_hbond_atom_site_label_A
 _geom_hbond_distance_DH
 _geom_hbond_distance_HA
 _geom_hbond_distance_DA
 _geom_hbond_angle_DHA
 _geom_hbond_site_symmetry_A
O49 H49 O65  0.88 2.02 2.886(3) 166.6 .
O63 H63 N46  0.84 1.78 2.620(3) 174.8 2_665
O66 H66 N28  0.84 1.74 2.569(3) 169.3 2_755
O72 H72 N34  0.84 1.74 2.579(3) 174.1 2_756
O75 H75 N40  0.84 1.73 2.556(3) 165.6 2_666

# 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 -0.378  0.000  0.500      1140       228 ' '
_platon_squeeze_details             
;
;

_diffrn_measured_fraction_theta_max    0.981 
_diffrn_reflns_theta_full              27.90 
_diffrn_measured_fraction_theta_full   0.981 
_refine_diff_density_max    0.753 
_refine_diff_density_min   -0.520 
_refine_diff_density_rms    0.077 

