 
data_znpnom 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C72 H66 N4 O6 P2 Zn' 
_chemical_formula_weight          1210.60 
 
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' 
 'P'  'P'   0.1023   0.0942 
 '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                    29.3832(18) 
_cell_length_b                    10.1971(6) 
_cell_length_c                    24.3422(15) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  125.8790(10) 
_cell_angle_gamma                 90.00 
_cell_volume                      5909.6(6) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     100(2) 
_cell_measurement_reflns_used     900 
_cell_measurement_theta_min       2 
_cell_measurement_theta_max       30 
 
_exptl_crystal_description        prism 
_exptl_crystal_colour             yellow 
_exptl_crystal_size_max           0.55 
_exptl_crystal_size_mid           0.37 
_exptl_crystal_size_min           0.15 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.361 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              2536 
_exptl_absorpt_coefficient_mu     0.529 
_exptl_absorpt_correction_type    'multi-scan' 
_exptl_absorpt_correction_T_min   0.7594 
_exptl_absorpt_correction_T_max   0.9248 
_exptl_absorpt_process_details    'SADABS (Sheldrick, 1998)' 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       100(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'CCD area detector' 
_diffrn_measurement_method        'omega scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             23765 
_diffrn_reflns_av_R_equivalents   0.0362 
_diffrn_reflns_av_sigmaI/netI     0.0308 
_diffrn_reflns_limit_h_min        -36 
_diffrn_reflns_limit_h_max        36 
_diffrn_reflns_limit_k_min        -12 
_diffrn_reflns_limit_k_max        12 
_diffrn_reflns_limit_l_min        -29 
_diffrn_reflns_limit_l_max        30 
_diffrn_reflns_theta_min          2.07 
_diffrn_reflns_theta_max          26.00 
_reflns_number_total              5786 
_reflns_number_gt                 4700 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'Bruker SMART' 
_computing_cell_refinement        'Bruker SMART' 
_computing_data_reduction         'Bruker SHELXTL' 
_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)+(0.0565P)²+2.5660P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          5786 
_refine_ls_number_parameters      388 
_refine_ls_number_restraints      1 
_refine_ls_R_factor_all           0.0538 
_refine_ls_R_factor_gt            0.0394 
_refine_ls_wR_factor_ref          0.0981 
_refine_ls_wR_factor_gt           0.0929 
_refine_ls_goodness_of_fit_ref    1.049 
_refine_ls_restrained_S_all       1.049 
_refine_ls_shift/su_max           0.000 
_refine_ls_shift/su_mean          0.000 
 
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Zn1 Zn 0.0000 0.12150(2) 0.2500 0.01799(6) Uani 1 2 d S . . 
P1 P 0.197228(14) 0.29175(4) 0.329635(17) 0.02080(9) Uani 1 1 d . . . 
N1 N 0.08583(4) 0.10973(12) 0.34658(5) 0.0189(3) Uani 1 1 d . . . 
N2 N 0.01774(4) -0.05107(12) 0.20980(6) 0.0204(3) Uani 1 1 d . . . 
O1 O 0.25537(4) 0.23834(11) 0.36839(5) 0.0272(3) Uani 1 1 d . . . 
O2 O -0.01648(4) 0.25519(10) 0.29605(4) 0.0210(2) Uani 1 1 d U . . 
C1 C 0.00609(5) 0.27414(14) 0.35988(7) 0.0195(3) Uani 1 1 d U . . 
C2 C 0.06046(5) 0.22744(14) 0.41348(7) 0.0210(3) Uani 1 1 d . . . 
C3 C 0.08223(6) 0.25950(16) 0.48093(7) 0.0253(4) Uani 1 1 d . . . 
H3A H 0.1191 0.2311 0.5162 0.030 Uiso 1 1 calc R . . 
C4 C 0.05227(6) 0.33016(16) 0.49771(7) 0.0281(4) Uani 1 1 d . . . 
H4A H 0.0679 0.3498 0.5437 0.034 Uiso 1 1 calc R . . 
C5 C -0.00181(6) 0.37275(16) 0.44547(7) 0.0271(4) Uani 1 1 d . . . 
H5A H -0.0234 0.4205 0.4563 0.033 Uiso 1 1 calc R . . 
C6 C -0.02405(6) 0.34641(15) 0.37893(7) 0.0244(4) Uani 1 1 d . . . 
H6A H -0.0607 0.3774 0.3445 0.029 Uiso 1 1 calc R . . 
C7 C 0.09613(5) 0.15031(15) 0.40310(7) 0.0212(3) Uani 1 1 d . . . 
H7 H 0.1317(6) 0.1240(15) 0.4453(7) 0.019(4) Uiso 1 1 d . . . 
C8 C 0.12639(5) 0.02057(14) 0.35273(7) 0.0210(3) Uani 1 1 d . . . 
C9 C 0.15225(5) 0.04595(15) 0.32035(7) 0.0216(3) Uani 1 1 d . . . 
C10 C 0.18954(6) -0.04740(16) 0.32605(7) 0.0254(4) Uani 1 1 d . . . 
H10A H 0.2075 -0.0315 0.3046 0.030 Uiso 1 1 calc R . . 
C11 C 0.20103(6) -0.16241(16) 0.36214(8) 0.0291(4) Uani 1 1 d . . . 
H11A H 0.2267 -0.2241 0.3654 0.035 Uiso 1 1 calc R . . 
C12 C 0.17511(6) -0.18760(16) 0.39347(8) 0.0301(4) Uani 1 1 d . . . 
H12A H 0.1827 -0.2666 0.4181 0.036 Uiso 1 1 calc R . . 
C13 C 0.13794(6) -0.09666(15) 0.38858(7) 0.0250(4) Uani 1 1 d . . . 
H13A H 0.1200 -0.1141 0.4099 0.030 Uiso 1 1 calc R . . 
C14 C 0.14245(5) 0.16999(15) 0.28149(7) 0.0213(3) Uani 1 1 d . . . 
H14A H 0.1061 0.2083 0.2671 0.026 Uiso 1 1 calc R . . 
H14B H 0.1398 0.1481 0.2400 0.026 Uiso 1 1 calc R . . 
C15 C 0.18431(5) 0.40939(15) 0.26609(7) 0.0227(4) Uani 1 1 d . . . 
C16 C 0.18791(6) 0.36528(17) 0.21454(7) 0.0293(4) Uani 1 1 d . . . 
H16A H 0.1933 0.2746 0.2112 0.035 Uiso 1 1 calc R . . 
C17 C 0.18368(6) 0.45230(19) 0.16826(8) 0.0336(4) Uani 1 1 d . . . 
H17A H 0.1857 0.4210 0.1330 0.040 Uiso 1 1 calc R . . 
C18 C 0.17655(6) 0.58448(18) 0.17306(8) 0.0319(4) Uani 1 1 d . . . 
H18A H 0.1749 0.6445 0.1421 0.038 Uiso 1 1 calc R . . 
C19 C 0.17187(6) 0.62914(17) 0.22304(8) 0.0323(4) Uani 1 1 d . . . 
H19A H 0.1662 0.7199 0.2259 0.039 Uiso 1 1 calc R . . 
C20 C 0.17538(6) 0.54226(16) 0.26914(8) 0.0285(4) Uani 1 1 d . . . 
H20A H 0.1717 0.5737 0.3031 0.034 Uiso 1 1 calc R . . 
C21 C 0.18360(6) 0.37443(15) 0.38433(7) 0.0219(3) Uani 1 1 d . . . 
C22 C 0.22832(6) 0.38645(16) 0.45219(7) 0.0273(4) Uani 1 1 d . . . 
H22A H 0.2643 0.3537 0.4676 0.033 Uiso 1 1 calc R . . 
C23 C 0.22080(6) 0.44603(17) 0.49757(7) 0.0312(4) Uani 1 1 d . . . 
H23A H 0.2514 0.4528 0.5441 0.037 Uiso 1 1 calc R . . 
C24 C 0.16885(6) 0.49547(16) 0.47501(7) 0.0289(4) Uani 1 1 d . . . 
H24A H 0.1638 0.5370 0.5060 0.035 Uiso 1 1 calc R . . 
C25 C 0.12399(6) 0.48455(16) 0.40712(7) 0.0270(4) Uani 1 1 d . . . 
H25A H 0.0883 0.5192 0.3918 0.032 Uiso 1 1 calc R . . 
C26 C 0.13089(6) 0.42346(15) 0.36171(7) 0.0243(4) Uani 1 1 d . . . 
H26A H 0.1000 0.4149 0.3154 0.029 Uiso 1 1 calc R . . 
C27 C 0.03400(6) -0.05043(16) 0.16925(7) 0.0250(4) Uani 1 1 d . . . 
H27A H 0.0410 0.0316 0.1571 0.030 Uiso 1 1 calc R . . 
C28 C 0.04131(6) -0.16488(17) 0.14347(8) 0.0313(4) Uani 1 1 d . . . 
H28A H 0.0523 -0.1599 0.1138 0.038 Uiso 1 1 calc R . . 
C29 C 0.03244(6) -0.28371(17) 0.16156(8) 0.0318(4) Uani 1 1 d . . . 
H29A H 0.0372 -0.3622 0.1444 0.038 Uiso 1 1 calc R . . 
C30 C 0.01628(6) -0.28942(16) 0.20550(8) 0.0271(4) Uani 1 1 d . . . 
C31 C 0.00879(5) -0.16927(15) 0.22776(7) 0.0221(4) Uani 1 1 d . . . 
C32 C 0.00754(6) -0.41017(16) 0.22881(8) 0.0318(4) Uani 1 1 d . . . 
H32A H 0.0126 -0.4914 0.2139 0.038 Uiso 1 1 calc R . . 
O1S O 0.11846(4) 0.04823(14) 0.13134(6) 0.0414(3) Uani 1 1 d . . . 
C1S C 0.07807(7) 0.0753(2) 0.06145(10) 0.0535(6) Uani 1 1 d . . . 
H1SA H 0.0508 0.1415 0.0553 0.064 Uiso 1 1 calc R . . 
H1SB H 0.0573 -0.0055 0.0369 0.064 Uiso 1 1 calc R . . 
C2S C 0.10902(8) 0.1255(3) 0.03540(11) 0.0616(7) Uani 1 1 d . . . 
H2SA H 0.1077 0.2225 0.0333 0.074 Uiso 1 1 calc R . . 
H2SB H 0.0929 0.0906 -0.0105 0.074 Uiso 1 1 calc R . . 
C3S C 0.16886(7) 0.0778(2) 0.08557(10) 0.0521(6) Uani 1 1 d . . . 
H3SA H 0.1806 0.0205 0.0631 0.062 Uiso 1 1 calc R . . 
H3SB H 0.1953 0.1525 0.1069 0.062 Uiso 1 1 calc R . . 
C4S C 0.16671(6) 0.0022(2) 0.13740(9) 0.0397(5) Uani 1 1 d . . . 
H4SA H 0.1637 -0.0931 0.1280 0.048 Uiso 1 1 calc R . . 
H4SB H 0.2010 0.0185 0.1836 0.048 Uiso 1 1 calc R . . 
 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Zn1 O2 1.9964(11) . ? 
Zn1 O2 1.9965(11) 2 ? 
Zn1 N2 2.2189(13) 2 ? 
Zn1 N2 2.2189(13) . ? 
Zn1 N1 2.2253(10) 2 ? 
Zn1 N1 2.2254(10) . ? 
P1 O1 1.4886(10) . ? 
P1 C21 1.8079(17) . ? 
P1 C15 1.8131(16) . ? 
P1 C14 1.8151(14) . ? 
N1 C7 1.2914(19) . ? 
N1 C8 1.4352(19) . ? 
N2 C27 1.325(2) . ? 
N2 C31 1.359(2) . ? 
O2 C1 1.2976(17) . ? 
C1 C6 1.422(2) . ? 
C1 C2 1.4275(17) . ? 
C2 C3 1.407(2) . ? 
C2 C7 1.446(2) . ? 
C3 C4 1.372(2) . ? 
C4 C5 1.401(2) . ? 
C5 C6 1.372(2) . ? 
C8 C13 1.399(2) . ? 
C8 C9 1.403(2) . ? 
C9 C10 1.396(2) . ? 
C9 C14 1.503(2) . ? 
C10 C11 1.383(2) . ? 
C11 C12 1.381(3) . ? 
C12 C13 1.384(2) . ? 
C15 C20 1.390(2) . ? 
C15 C16 1.394(2) . ? 
C16 C17 1.381(2) . ? 
C17 C18 1.379(3) . ? 
C18 C19 1.379(3) . ? 
C19 C20 1.385(2) . ? 
C21 C22 1.3879(19) . ? 
C21 C26 1.397(2) . ? 
C22 C23 1.387(2) . ? 
C23 C24 1.380(2) . ? 
C24 C25 1.3885(19) . ? 
C25 C26 1.383(2) . ? 
C27 C28 1.400(2) . ? 
C28 C29 1.365(3) . ? 
C29 C30 1.403(3) . ? 
C30 C31 1.408(2) . ? 
C30 C32 1.441(2) . ? 
C31 C31 1.447(3) 2 ? 
C32 C32 1.340(4) 2 ? 
O1S C4S 1.417(2) . ? 
O1S C1S 1.419(2) . ? 
C1S C2S 1.472(3) . ? 
C2S C3S 1.518(3) . ? 
C3S C4S 1.511(3) . ? 
 
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
O2 Zn1 O2 93.86(6) . 2 ? 
O2 Zn1 N2 95.57(5) . 2 ? 
O2 Zn1 N2 170.44(5) 2 2 ? 
O2 Zn1 N2 170.44(5) . . ? 
O2 Zn1 N2 95.57(5) 2 . ? 
N2 Zn1 N2 75.06(7) 2 . ? 
O2 Zn1 N1 97.61(4) . 2 ? 
O2 Zn1 N1 86.63(4) 2 2 ? 
N2 Zn1 N1 90.54(4) 2 2 ? 
N2 Zn1 N1 84.55(4) . 2 ? 
O2 Zn1 N1 86.63(4) . . ? 
O2 Zn1 N1 97.60(4) 2 . ? 
N2 Zn1 N1 84.55(4) 2 . ? 
N2 Zn1 N1 90.54(4) . . ? 
N1 Zn1 N1 173.82(6) 2 . ? 
O1 P1 C21 111.78(6) . . ? 
O1 P1 C15 111.81(7) . . ? 
C21 P1 C15 107.08(7) . . ? 
O1 P1 C14 114.39(7) . . ? 
C21 P1 C14 107.41(7) . . ? 
C15 P1 C14 103.81(6) . . ? 
C7 N1 C8 115.47(11) . . ? 
C7 N1 Zn1 121.40(10) . . ? 
C8 N1 Zn1 120.13(8) . . ? 
C27 N2 C31 117.79(14) . . ? 
C27 N2 Zn1 127.23(11) . . ? 
C31 N2 Zn1 114.94(10) . . ? 
C1 O2 Zn1 130.70(9) . . ? 
O2 C1 C6 119.25(11) . . ? 
O2 C1 C2 123.89(14) . . ? 
C6 C1 C2 116.86(13) . . ? 
C3 C2 C1 119.26(14) . . ? 
C3 C2 C7 116.73(12) . . ? 
C1 C2 C7 123.99(13) . . ? 
C4 C3 C2 122.49(13) . . ? 
C3 C4 C5 118.49(14) . . ? 
C6 C5 C4 120.86(16) . . ? 
C5 C6 C1 121.97(13) . . ? 
N1 C7 C2 128.26(12) . . ? 
C13 C8 C9 119.65(14) . . ? 
C13 C8 N1 119.30(14) . . ? 
C9 C8 N1 120.96(13) . . ? 
C10 C9 C8 118.07(14) . . ? 
C10 C9 C14 119.09(15) . . ? 
C8 C9 C14 122.83(13) . . ? 
C11 C10 C9 121.78(16) . . ? 
C12 C11 C10 119.99(15) . . ? 
C11 C12 C13 119.38(15) . . ? 
C12 C13 C8 121.12(16) . . ? 
C9 C14 P1 113.52(9) . . ? 
C20 C15 C16 118.59(15) . . ? 
C20 C15 P1 123.44(13) . . ? 
C16 C15 P1 117.78(12) . . ? 
C17 C16 C15 120.58(16) . . ? 
C18 C17 C16 120.28(17) . . ? 
C17 C18 C19 119.73(16) . . ? 
C18 C19 C20 120.31(16) . . ? 
C19 C20 C15 120.46(17) . . ? 
C22 C21 C26 119.67(15) . . ? 
C22 C21 P1 116.99(12) . . ? 
C26 C21 P1 123.33(10) . . ? 
C23 C22 C21 120.33(15) . . ? 
C24 C23 C22 119.91(13) . . ? 
C23 C24 C25 120.10(16) . . ? 
C26 C25 C24 120.38(14) . . ? 
C25 C26 C21 119.60(12) . . ? 
N2 C27 C28 123.15(16) . . ? 
C29 C28 C27 119.13(17) . . ? 
C28 C29 C30 119.77(16) . . ? 
C29 C30 C31 117.15(15) . . ? 
C29 C30 C32 123.65(15) . . ? 
C31 C30 C32 119.20(16) . . ? 
N2 C31 C30 122.98(16) . . ? 
N2 C31 C31 117.50(9) . 2 ? 
C30 C31 C31 119.52(10) . 2 ? 
C32 C32 C30 121.26(10) 2 . ? 
C4S O1S C1S 105.78(14) . . ? 
O1S C1S C2S 106.89(15) . . ? 
C1S C2S C3S 104.99(18) . . ? 
C4S C3S C2S 103.88(16) . . ? 
O1S C4S C3S 105.83(15) . . ? 
 
_diffrn_measured_fraction_theta_max    0.996 
_diffrn_reflns_theta_full              26.00 
_diffrn_measured_fraction_theta_full   0.996 
_refine_diff_density_max    0.660 
_refine_diff_density_min   -0.330 
_refine_diff_density_rms    0.068 

_publ_section_references 
; 
Bruker (2003) SAINTPlus Data Reduction and Correction Program v. 6.45a, Bruker 
AXS, Madison, Wisconsin, USA. 
  
Bruker (2005) SMART. Bruker Molecular Analysis Research Tool, 
v. 5.632 Bruker AXS, Madison, Wisconsin, USA. 
  
Sheldrick G.M. (1998a). SADABS v.2.01, Bruker/Siemens Area Detector 
Absorption Correction Program, Bruker AXS, Madison, Wisconsin, USA. 
  
Sheldrick G.M. (2000). SHELXTL v. 6.12, Structure Determination Software 
Suite, Bruker AXS, Madison, Wisconsin, USA. 
;
