# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2012


#######################################################################
#
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#                                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 
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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 
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data_1a
_database_code_depnum_ccdc_archive 'CCDC 746203'
#TrackingRef '1a.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H12 O16 P2 Zn3'
_chemical_formula_weight         718.31

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   I-42d
_symmetry_space_group_name_Hall  'I -4 2bw'

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

_cell_length_a                   18.310(6)
_cell_length_b                   18.310(6)
_cell_length_c                   23.222(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7785(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6221
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      25.25

_exptl_crystal_description       rod
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2848
_exptl_absorpt_coefficient_mu    1.964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6093
_exptl_absorpt_correction_T_max  0.7188
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18703
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.42
_diffrn_reflns_theta_max         25.19
_reflns_number_total             3484
_reflns_number_gt                3079
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_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 F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0914P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.28(3)
_refine_ls_number_reflns         3484
_refine_ls_number_parameters     169
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.1489
_refine_ls_wR_factor_gt          0.1471
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_restrained_S_all      1.193
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.21949(4) 0.22488(4) 0.52767(3) 0.0231(2) Uani 1 1 d . . .
Zn2 Zn 0.36793(6) 0.2500 0.6250 0.0262(3) Uani 1 2 d S . .
C1 C 0.2273(4) 0.4539(3) 0.5991(3) 0.0295(14) Uani 1 1 d . . .
C2 C 0.2213(4) 0.4944(4) 0.6500(3) 0.0372(16) Uani 1 1 d . . .
H2 H 0.2220 0.4704 0.6852 0.045 Uiso 1 1 calc R . .
C3 C 0.2142(4) 0.5715(4) 0.6486(3) 0.0369(17) Uani 1 1 d . . .
C4 C 0.2133(4) 0.6072(3) 0.5967(3) 0.0312(15) Uani 1 1 d . . .
H4 H 0.2080 0.6576 0.5956 0.037 Uiso 1 1 calc R . .
C5 C 0.2202(4) 0.5680(3) 0.5461(3) 0.0306(15) Uani 1 1 d . . .
C6 C 0.2267(4) 0.4909(4) 0.5474(3) 0.0314(15) Uani 1 1 d . . .
H6 H 0.2306 0.4651 0.5130 0.038 Uiso 1 1 calc R . .
C7 C 0.2116(5) 0.6121(4) 0.7050(3) 0.044(2) Uani 1 1 d . . .
C8 C 0.2239(4) 0.6088(4) 0.4896(3) 0.0335(16) Uani 1 1 d . . .
O1 O 0.2057(3) 0.3269(3) 0.5490(2) 0.0385(12) Uani 1 1 d . . .
O2 O 0.3181(3) 0.3420(3) 0.6103(2) 0.0375(12) Uani 1 1 d . . .
O3 O 0.1948(3) 0.3336(3) 0.6568(2) 0.0347(11) Uani 1 1 d . . .
O4 O 0.2061(3) 0.6796(3) 0.7019(2) 0.0443(14) Uani 1 1 d . . .
O5 O 0.2190(5) 0.5784(3) 0.7503(2) 0.073(2) Uani 1 1 d . . .
O6 O 0.2117(4) 0.6752(3) 0.4910(2) 0.0454(14) Uani 1 1 d . . .
O7 O 0.2354(3) 0.5715(2) 0.44423(17) 0.0375(12) Uani 1 1 d . . .
O8 O 0.0451(10) 0.2500 0.6250 0.291(19) Uani 1 2 d SU . .
H8A H 0.0587 0.2576 0.5745 0.437 Uiso 1 1 d R . .
H8C H 0.0319 0.2912 0.6483 0.437 Uiso 1 1 d R . .
H8B H 0.0236 0.2051 0.6390 0.437 Uiso 1 1 d R . .
O8' O -0.011(2) 0.2500 0.6250 0.49(3) Uani 1 2 d SU . .
P1 P 0.23739(10) 0.35775(9) 0.60399(7) 0.0272(4) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0243(4) 0.0293(4) 0.0156(3) 0.0004(3) -0.0007(3) -0.0006(3)
Zn2 0.0240(6) 0.0390(6) 0.0155(5) -0.0012(4) 0.000 0.000
C1 0.043(4) 0.021(3) 0.025(3) 0.005(3) 0.003(3) 0.004(3)
C2 0.058(5) 0.037(4) 0.017(3) 0.002(3) -0.004(3) 0.000(4)
C3 0.056(5) 0.031(4) 0.023(3) -0.006(3) 0.002(3) -0.004(3)
C4 0.046(4) 0.020(3) 0.028(3) 0.000(3) 0.001(3) 0.000(3)
C5 0.049(4) 0.025(3) 0.018(3) 0.003(2) -0.002(3) 0.001(3)
C6 0.048(4) 0.030(4) 0.016(3) -0.002(2) 0.001(3) 0.000(3)
C7 0.057(5) 0.046(5) 0.027(4) -0.014(3) 0.003(3) -0.001(4)
C8 0.046(4) 0.031(4) 0.024(3) 0.004(3) 0.003(3) -0.006(3)
O1 0.062(4) 0.023(2) 0.030(3) 0.002(2) -0.010(2) 0.003(2)
O2 0.047(3) 0.034(3) 0.032(3) 0.004(2) -0.002(2) 0.000(2)
O3 0.048(3) 0.031(3) 0.025(2) 0.011(2) 0.001(2) 0.002(2)
O4 0.070(4) 0.033(3) 0.030(3) -0.014(2) -0.006(2) 0.003(3)
O5 0.144(7) 0.057(4) 0.019(3) -0.003(2) 0.001(3) 0.001(4)
O6 0.082(4) 0.018(3) 0.037(3) 0.003(2) 0.004(3) -0.002(2)
O7 0.068(4) 0.026(3) 0.018(2) 0.0071(19) 0.009(2) 0.001(2)
O8 0.089(13) 0.65(6) 0.136(15) -0.18(2) 0.000 0.000
O8' 0.25(4) 0.89(9) 0.32(4) -0.12(5) 0.000 0.000
P1 0.0402(11) 0.0210(8) 0.0205(8) 0.0033(6) -0.0004(7) 0.0016(7)

_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 O3 1.915(5) 5_556 ?
Zn1 O4 1.935(5) 8_454 ?
Zn1 O1 1.948(5) . ?
Zn1 O6 1.991(5) 4_656 ?
Zn2 O2 1.947(5) 5_556 ?
Zn2 O2 1.947(5) . ?
Zn2 O7 1.971(4) 14_554 ?
Zn2 O7 1.971(4) 4_656 ?
C1 C6 1.380(9) . ?
C1 C2 1.399(9) . ?
C1 P1 1.774(6) . ?
C2 C3 1.416(10) . ?
C3 C4 1.370(9) . ?
C3 C7 1.509(9) . ?
C4 C5 1.383(9) . ?
C5 C6 1.417(9) . ?
C5 C8 1.511(8) . ?
C7 O5 1.226(9) . ?
C7 O4 1.243(10) . ?
C8 O6 1.237(8) . ?
C8 O7 1.273(8) . ?
O1 P1 1.512(5) . ?
O2 P1 1.512(5) . ?
O3 P1 1.519(5) . ?
O3 Zn1 1.915(5) 5_556 ?
O4 Zn1 1.935(5) 16_454 ?
O6 Zn1 1.991(5) 2_566 ?
O7 Zn2 1.971(4) 2_566 ?
O8 O8' 1.02(4) . ?

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
O3 Zn1 O4 122.3(2) 5_556 8_454 ?
O3 Zn1 O1 107.7(2) 5_556 . ?
O4 Zn1 O1 110.6(2) 8_454 . ?
O3 Zn1 O6 109.5(2) 5_556 4_656 ?
O4 Zn1 O6 98.4(2) 8_454 4_656 ?
O1 Zn1 O6 107.3(2) . 4_656 ?
O2 Zn2 O2 124.1(3) 5_556 . ?
O2 Zn2 O7 103.8(2) 5_556 14_554 ?
O2 Zn2 O7 106.8(2) . 14_554 ?
O2 Zn2 O7 106.8(2) 5_556 4_656 ?
O2 Zn2 O7 103.8(2) . 4_656 ?
O7 Zn2 O7 111.5(3) 14_554 4_656 ?
C6 C1 C2 118.3(6) . . ?
C6 C1 P1 123.0(5) . . ?
C2 C1 P1 118.8(5) . . ?
C1 C2 C3 121.1(6) . . ?
C4 C3 C2 119.7(6) . . ?
C4 C3 C7 121.9(6) . . ?
C2 C3 C7 118.3(6) . . ?
C3 C4 C5 120.0(6) . . ?
C4 C5 C6 120.4(6) . . ?
C4 C5 C8 119.1(6) . . ?
C6 C5 C8 120.4(5) . . ?
C1 C6 C5 120.6(6) . . ?
O5 C7 O4 124.0(7) . . ?
O5 C7 C3 119.6(7) . . ?
O4 C7 C3 116.3(7) . . ?
O6 C8 O7 125.4(6) . . ?
O6 C8 C5 117.0(6) . . ?
O7 C8 C5 117.4(6) . . ?
P1 O1 Zn1 121.6(3) . . ?
P1 O2 Zn2 129.8(3) . . ?
P1 O3 Zn1 133.1(3) . 5_556 ?
C7 O4 Zn1 108.0(5) . 16_454 ?
C8 O6 Zn1 157.6(6) . 2_566 ?
C8 O7 Zn2 113.3(4) . 2_566 ?
O1 P1 O2 112.6(3) . . ?
O1 P1 O3 112.1(3) . . ?
O2 P1 O3 111.6(3) . . ?
O1 P1 C1 106.1(3) . . ?
O2 P1 C1 107.3(3) . . ?
O3 P1 C1 106.6(3) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.19
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.140


data_8
_database_code_depnum_ccdc_archive 'CCDC 776925'
#TrackingRef '- Revised ESI of Zn-pbdc.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H24 N O19 P2 Zn3'
_chemical_formula_weight         840.45

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           Tetragonal
_symmetry_space_group_name_H-M   I-42d

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

_cell_length_a                   18.450(4)
_cell_length_b                   18.450(4)
_cell_length_c                   23.201(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7898(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       rod-like
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3384
_exptl_absorpt_coefficient_mu    1.953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7550
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16453
_diffrn_reflns_av_R_equivalents  0.1594
_diffrn_reflns_av_sigmaI/netI    0.0968
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.41
_diffrn_reflns_theta_max         25.18
_reflns_number_total             3567
_reflns_number_gt                2916
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_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 F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0813P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.67(3)
_refine_ls_number_reflns         3567
_refine_ls_number_parameters     209
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0558
_refine_ls_wR_factor_ref         0.1426
_refine_ls_wR_factor_gt          0.1367
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_restrained_S_all      0.993
_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
Zn1 Zn 0.7500 0.87295(6) 0.8750 0.0228(3) Uani 1 2 d S . .
Zn2 Zn 0.27518(4) 0.73032(4) 1.02687(3) 0.0210(2) Uani 1 1 d . . .
C1 C 0.5453(3) 0.7350(4) 0.8528(3) 0.0267(16) Uani 1 1 d . . .
C2 C 0.5029(4) 0.7311(4) 0.9035(3) 0.0291(16) Uani 1 1 d . . .
H2 H 0.5256 0.7326 0.9393 0.035 Uiso 1 1 calc R . .
C3 C 0.4284(4) 0.7251(4) 0.9008(3) 0.0305(16) Uani 1 1 d . . .
C4 C 0.3946(3) 0.7247(4) 0.8484(3) 0.0276(16) Uani 1 1 d . . .
H4 H 0.3443 0.7214 0.8467 0.033 Uiso 1 1 calc R . .
C5 C 0.4342(4) 0.7290(4) 0.7976(3) 0.0254(15) Uani 1 1 d . . .
C6 C 0.5090(4) 0.7334(4) 0.8006(3) 0.0299(17) Uani 1 1 d . . .
H6 H 0.5355 0.7354 0.7666 0.036 Uiso 1 1 calc R . .
C7 C 0.3866(4) 0.7230(5) 0.9562(3) 0.0379(19) Uani 1 1 d . . .
C8 C 0.3948(3) 0.7283(5) 0.7410(3) 0.0292(17) Uani 1 1 d . . .
C9 C 0.5506(14) 0.787(2) 0.116(3) 0.35(3) Uani 1 1 d . . .
H9A H 0.5694 0.7918 0.0776 0.420 Uiso 1 1 calc R . .
H9B H 0.5808 0.8153 0.1422 0.420 Uiso 1 1 calc R . .
C10 C 0.4770(14) 0.8125(18) 0.1188(12) 0.29(2) Uani 1 1 d . . .
H10A H 0.4700 0.8447 0.1514 0.342 Uiso 1 1 calc R . .
H10B H 0.4642 0.8380 0.0837 0.342 Uiso 1 1 calc R . .
O1 O 0.6587(3) 0.8222(3) 0.8619(2) 0.0340(13) Uani 1 1 d . . .
O2 O 0.6636(3) 0.7024(3) 0.9135(2) 0.0360(13) Uani 1 1 d . . .
O3 O 0.6727(3) 0.7071(3) 0.8047(2) 0.0367(14) Uani 1 1 d . . .
O4 O 0.3177(3) 0.7214(4) 0.9509(2) 0.0433(15) Uani 1 1 d . . .
O5 O 0.4173(3) 0.7274(4) 1.0021(2) 0.0598(19) Uani 1 1 d . . .
O6 O 0.3292(3) 0.7203(4) 0.7424(2) 0.0446(15) Uani 1 1 d . . .
O7 O 0.4322(2) 0.7396(3) 0.69570(18) 0.0359(13) Uani 1 1 d . . .
N1 N 0.4360(7) 0.7500 0.1250 0.093(6) Uani 1 2 d SD . .
P1 P 0.64134(9) 0.74269(11) 0.85834(7) 0.0263(4) Uani 1 1 d . . .
O8 O 0.5619(16) 0.6636(18) 0.5768(10) 0.393(19) Uani 1 1 d . . .
H8D H 0.5615 0.6197 0.5638 0.590 Uiso 1 1 d R . .
H8C H 0.6036 0.6829 0.5688 0.590 Uiso 1 1 d R . .
O9 O 0.5736(18) 0.9243(18) 0.7734(15) 0.416(19) Uani 1 1 d . . .
H9D H 0.6103 0.8981 0.7643 0.625 Uiso 1 1 d R . .
H9C H 0.5680 0.9227 0.8102 0.625 Uiso 1 1 d R . .
O10 O 0.6488(16) 0.7500 0.6250 0.278(14) Uani 1 2 d S . .
H1 H 0.398(4) 0.734(6) 0.098(3) 0.09(4) Uiso 1 1 d D . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0327(7) 0.0223(5) 0.0135(5) 0.000 0.0003(5) 0.000
Zn2 0.0203(4) 0.0280(4) 0.0147(3) 0.0004(3) 0.0009(3) 0.0007(3)
C1 0.020(3) 0.043(5) 0.018(3) 0.002(3) -0.001(3) 0.000(3)
C2 0.024(3) 0.046(5) 0.017(3) 0.000(3) -0.002(3) 0.000(3)
C3 0.031(4) 0.043(4) 0.018(3) -0.002(3) 0.009(3) -0.007(4)
C4 0.016(3) 0.046(5) 0.021(3) 0.002(4) 0.000(3) 0.002(3)
C5 0.023(3) 0.038(4) 0.016(3) 0.000(3) -0.003(3) -0.003(3)
C6 0.031(4) 0.049(5) 0.011(3) 0.004(3) -0.001(3) 0.001(4)
C7 0.039(4) 0.054(5) 0.021(4) -0.005(4) 0.012(3) 0.000(4)
C8 0.019(3) 0.050(5) 0.019(3) -0.002(3) -0.007(3) 0.004(3)
C9 0.19(3) 0.50(10) 0.35(5) 0.01(7) 0.07(5) -0.21(5)
C10 0.20(2) 0.49(5) 0.162(19) 0.07(3) -0.05(2) -0.26(3)
O1 0.034(3) 0.040(3) 0.028(3) 0.000(2) -0.003(2) -0.001(3)
O2 0.035(3) 0.043(3) 0.031(3) 0.007(2) -0.015(2) -0.003(2)
O3 0.019(3) 0.058(4) 0.032(3) -0.018(3) 0.002(2) -0.002(2)
O4 0.031(3) 0.076(5) 0.023(3) -0.006(3) 0.010(2) -0.003(3)
O5 0.044(3) 0.120(6) 0.015(3) 0.006(3) 0.000(2) -0.001(4)
O6 0.018(3) 0.083(5) 0.033(3) 0.001(3) -0.008(2) -0.003(3)
O7 0.026(2) 0.066(4) 0.017(2) 0.004(3) -0.004(2) 0.005(3)
N1 0.045(7) 0.191(19) 0.042(7) -0.018(10) 0.000 0.000
P1 0.0173(8) 0.0384(11) 0.0231(9) -0.0015(8) -0.0038(7) 0.0003(8)
O8 0.34(4) 0.46(5) 0.38(3) 0.18(3) -0.05(3) 0.04(3)
O9 0.37(4) 0.38(5) 0.50(5) -0.11(4) 0.02(4) -0.11(3)
O10 0.23(3) 0.136(19) 0.47(4) -0.06(3) 0.000 0.000

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.951(5) 5_656 ?
Zn1 O1 1.951(5) . ?
Zn1 O7 1.981(4) 12_656 ?
Zn1 O7 1.981(4) 16_454 ?
Zn2 O2 1.898(5) 4_657 ?
Zn2 O3 1.930(5) 15_564 ?
Zn2 O4 1.937(5) . ?
Zn2 O6 1.987(5) 5_556 ?
C1 C6 1.386(8) . ?
C1 C2 1.414(8) . ?
C1 P1 1.781(7) . ?
C2 C3 1.380(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.366(9) . ?
C3 C7 1.501(9) . ?
C4 C5 1.390(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.383(10) . ?
C5 C8 1.502(8) . ?
C6 H6 0.9300 . ?
C7 O5 1.208(9) . ?
C7 O4 1.278(9) . ?
C8 O6 1.219(8) . ?
C8 O7 1.275(8) . ?
C9 C9 1.42(8) 14_464 ?
C9 C10 1.44(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N1 1.39(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
O1 P1 1.503(6) . ?
O2 P1 1.535(5) . ?
O2 Zn2 1.898(5) 3_567 ?
O3 P1 1.520(5) . ?
O3 Zn2 1.930(5) 7_664 ?
O6 Zn2 1.987(5) 5_556 ?
O7 Zn1 1.981(4) 11_466 ?
N1 C10 1.39(2) 14_464 ?
N1 H1 0.984(10) . ?
O8 H8D 0.8644 . ?
O8 H8C 0.8675 . ?
O9 H9D 0.8590 . ?
O9 H9C 0.8615 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O1 122.6(3) 5_656 . ?
O1 Zn1 O7 108.1(2) 5_656 12_656 ?
O1 Zn1 O7 102.7(2) . 12_656 ?
O1 Zn1 O7 102.7(2) 5_656 16_454 ?
O1 Zn1 O7 108.1(2) . 16_454 ?
O7 Zn1 O7 113.0(3) 12_656 16_454 ?
O2 Zn2 O3 108.7(2) 4_657 15_564 ?
O2 Zn2 O4 121.3(3) 4_657 . ?
O3 Zn2 O4 108.4(2) 15_564 . ?
O2 Zn2 O6 108.4(2) 4_657 5_556 ?
O3 Zn2 O6 109.0(3) 15_564 5_556 ?
O4 Zn2 O6 100.3(2) . 5_556 ?
C6 C1 C2 117.2(6) . . ?
C6 C1 P1 123.1(5) . . ?
C2 C1 P1 119.7(5) . . ?
C3 C2 C1 121.2(6) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C4 C3 C2 119.7(6) . . ?
C4 C3 C7 121.8(6) . . ?
C2 C3 C7 118.4(6) . . ?
C3 C4 C5 120.9(6) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 119.1(6) . . ?
C6 C5 C8 121.8(6) . . ?
C4 C5 C8 119.1(6) . . ?
C5 C6 C1 121.9(6) . . ?
C5 C6 H6 119.1 . . ?
C1 C6 H6 119.1 . . ?
O5 C7 O4 123.6(6) . . ?
O5 C7 C3 120.8(7) . . ?
O4 C7 C3 115.4(6) . . ?
O6 C8 O7 125.5(6) . . ?
O6 C8 C5 117.2(6) . . ?
O7 C8 C5 117.2(6) . . ?
C9 C9 C10 108(2) 14_464 . ?
C9 C9 H9A 110.2 14_464 . ?
C10 C9 H9A 110.2 . . ?
C9 C9 H9B 110.2 14_464 . ?
C10 C9 H9B 110.2 . . ?
H9A C9 H9B 108.5 . . ?
N1 C10 C9 104(3) . . ?
N1 C10 H10A 110.9 . . ?
C9 C10 H10A 110.9 . . ?
N1 C10 H10B 110.9 . . ?
C9 C10 H10B 110.9 . . ?
H10A C10 H10B 108.9 . . ?
P1 O1 Zn1 131.4(3) . . ?
P1 O2 Zn2 132.5(3) . 3_567 ?
P1 O3 Zn2 123.6(3) . 7_664 ?
C7 O4 Zn2 108.2(4) . . ?
C8 O6 Zn2 160.9(6) . 5_556 ?
C8 O7 Zn1 113.5(4) . 11_466 ?
C10 N1 C10 114(3) 14_464 . ?
C10 N1 H1 102(7) 14_464 . ?
C10 N1 H1 124(7) . . ?
O1 P1 O3 112.6(3) . . ?
O1 P1 O2 111.6(3) . . ?
O3 P1 O2 111.8(3) . . ?
O1 P1 C1 107.1(3) . . ?
O3 P1 C1 106.6(3) . . ?
O2 P1 C1 106.6(3) . . ?
H8D O8 H8C 108.5 . . ?
H9D O9 H9C 108.5 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.18
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.757
_refine_diff_density_min         -1.088
_refine_diff_density_rms         0.177




data_1
_database_code_depnum_ccdc_archive 'CCDC 894708'
#TrackingRef '1.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H31 N O20 P2 Zn3'
_chemical_formula_weight         875.52

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           Tetragonal
_symmetry_space_group_name_H-M   I-42d

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

_cell_length_a                   18.453(7)
_cell_length_b                   18.453(7)
_cell_length_c                   23.283(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7928(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2617
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      24.27

_exptl_crystal_description       rod
_exptl_crystal_colour            'light yellow'
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3552
_exptl_absorpt_coefficient_mu    1.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6848
_exptl_absorpt_correction_T_max  0.7719
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19514
_diffrn_reflns_av_R_equivalents  0.0967
_diffrn_reflns_av_sigmaI/netI    0.0878
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.41
_diffrn_reflns_theta_max         25.20
_reflns_number_total             3575
_reflns_number_gt                2731
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_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 F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0904P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.68(3)
_refine_ls_number_reflns         3575
_refine_ls_number_parameters     215
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_ref         0.1561
_refine_ls_wR_factor_gt          0.1496
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.007
_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 0.12528(7) 0.2500 0.6250 0.0213(3) Uani 1 2 d S . 1
Zn2 Zn 0.27442(5) 0.23356(5) 0.72373(4) 0.0200(2) Uani 1 1 d . . 1
C1 C 0.2640(5) 0.4546(4) 0.6455(3) 0.0238(19) Uani 1 1 d . . 1
C2 C 0.2642(5) 0.4897(4) 0.6986(3) 0.0238(18) Uani 1 1 d . . 1
H2 H 0.2622 0.4623 0.7320 0.029 Uiso 1 1 calc R . 1
C3 C 0.2675(5) 0.5646(4) 0.7026(3) 0.0255(19) Uani 1 1 d . . 1
C4 C 0.2704(5) 0.6064(4) 0.6527(3) 0.0252(19) Uani 1 1 d . . 1
H4 H 0.2731 0.6566 0.6554 0.030 Uiso 1 1 calc R . 1
C5 C 0.2691(5) 0.5738(4) 0.5995(3) 0.0275(19) Uani 1 1 d . . 1
C6 C 0.2656(5) 0.4980(5) 0.5959(3) 0.029(2) Uani 1 1 d . . 1
H6 H 0.2644 0.4760 0.5599 0.035 Uiso 1 1 calc R . 1
C7 C 0.2666(5) 0.6033(4) 0.7601(3) 0.028(2) Uani 1 1 d . . 1
C8 C 0.2705(6) 0.6164(5) 0.5455(3) 0.034(2) Uani 1 1 d . . 1
C9 C 0.1829(10) 0.5296(8) 0.3827(9) 0.113(6) Uani 1 1 d U A 1
H9A H 0.1591 0.5486 0.4166 0.135 Uiso 1 1 calc R A 1
H9B H 0.1518 0.5408 0.3502 0.135 Uiso 1 1 calc R A 1
C10 C 0.1846(12) 0.4543(10) 0.3881(14) 0.185(11) Uani 1 1 d U A 1
H10A H 0.1464 0.4350 0.3639 0.221 Uiso 1 1 calc R A 1
H10B H 0.1715 0.4429 0.4274 0.221 Uiso 1 1 calc R A 1
C11 C 0.2500 0.4139(11) 0.3750 0.131(10) Uani 1 2 d SU . 1
H11A H 0.2604 0.3827 0.4075 0.158 Uiso 0.50 1 calc PR . 1
H11B H 0.2396 0.3827 0.3425 0.158 Uiso 0.50 1 calc PR . 1
N1 N 0.2500 0.5707(7) 0.3750 0.085(6) Uani 1 2 d S . 1
H1A H 0.2530 0.5812 0.4136 0.127 Uiso 1 1 d R . 1
O1 O 0.1756(3) 0.3416(3) 0.6372(2) 0.0280(14) Uani 1 1 d . . 1
O2 O 0.2931(4) 0.3272(3) 0.6901(3) 0.0386(18) Uani 1 1 d . . 1
O3 O 0.2933(4) 0.3382(3) 0.5830(3) 0.0380(17) Uani 1 1 d . . 1
O4 O 0.2733(5) 0.6691(3) 0.7589(2) 0.0460(19) Uani 1 1 d . . 1
O5 O 0.2601(4) 0.5651(3) 0.8046(2) 0.0307(15) Uani 1 1 d . . 1
O6 O 0.2672(5) 0.6854(3) 0.5510(2) 0.0435(18) Uani 1 1 d . . 1
O7 O 0.2743(5) 0.5873(4) 0.4993(2) 0.060(2) Uani 1 1 d . . 1
O8 O 0.2500 0.1546(9) 0.3750 0.113(5) Uani 1 2 d SU B 1
O9 O 0.1515(10) 0.0593(11) 0.4320(7) 0.187(7) Uani 1 1 d U C 1
O10 O 0.0818(7) 0.0810(8) 0.5335(7) 0.154(6) Uani 1 1 d U D 1
O11 O 0.0000 0.0000 0.629(2) 0.43(3) Uani 1 2 d SU E 1
P1 P 0.25547(13) 0.35892(11) 0.63851(8) 0.0246(5) Uani 1 1 d . . 1

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0227(7) 0.0291(8) 0.0120(6) -0.0014(6) 0.000 0.000
Zn2 0.0204(5) 0.0272(5) 0.0124(4) -0.0009(4) -0.0014(4) 0.0003(4)
C1 0.034(5) 0.022(4) 0.015(4) 0.000(3) 0.003(4) 0.003(4)
C2 0.034(5) 0.028(4) 0.009(3) 0.002(3) 0.001(4) -0.002(4)
C3 0.039(5) 0.021(4) 0.016(4) -0.002(3) -0.010(4) -0.001(4)
C4 0.038(5) 0.022(4) 0.016(4) 0.000(3) 0.003(4) 0.004(4)
C5 0.036(5) 0.028(4) 0.018(4) 0.002(3) 0.000(4) 0.000(4)
C6 0.036(6) 0.032(5) 0.020(4) -0.004(4) -0.003(4) 0.004(4)
C7 0.045(6) 0.021(4) 0.017(4) -0.001(3) 0.002(4) 0.000(4)
C8 0.045(6) 0.036(5) 0.020(4) 0.008(4) -0.007(4) -0.001(5)
C9 0.147(16) 0.058(9) 0.132(14) -0.026(11) 0.016(13) -0.015(10)
C10 0.17(2) 0.085(14) 0.30(3) -0.01(2) -0.02(2) 0.005(15)
C11 0.15(2) 0.043(11) 0.21(3) 0.000 -0.04(2) 0.000
N1 0.18(2) 0.044(8) 0.033(7) 0.000 -0.018(11) 0.000
O1 0.033(3) 0.027(3) 0.024(3) 0.000(3) -0.001(3) -0.003(3)
O2 0.051(5) 0.020(3) 0.045(4) 0.006(3) -0.022(3) -0.006(3)
O3 0.048(4) 0.027(3) 0.039(4) -0.021(3) 0.008(3) -0.004(3)
O4 0.091(6) 0.020(3) 0.027(3) -0.009(3) -0.001(4) -0.006(4)
O5 0.055(4) 0.027(3) 0.009(3) -0.003(2) 0.005(3) 0.005(3)
O6 0.079(6) 0.029(3) 0.023(3) 0.010(3) -0.002(4) -0.006(4)
O7 0.119(8) 0.044(4) 0.016(3) 0.003(3) 0.005(4) 0.016(5)
O8 0.110(12) 0.109(11) 0.120(12) 0.000 -0.008(11) 0.000
O9 0.183(15) 0.214(19) 0.163(14) 0.025(13) -0.059(12) -0.005(14)
O10 0.101(10) 0.148(12) 0.212(15) -0.043(11) -0.020(10) -0.026(9)
O11 0.58(5) 0.23(3) 0.46(4) 0.000 0.000 -0.07(4)
P1 0.0320(12) 0.0185(10) 0.0233(11) -0.0035(8) -0.0021(9) -0.0011(10)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.949(6) . ?
Zn1 O1 1.949(6) 5_556 ?
Zn1 O5 1.989(5) 8_454 ?
Zn1 O5 1.989(5) 10_456 ?
Zn2 O3 1.902(6) 5_556 ?
Zn2 O2 1.928(6) . ?
Zn2 O6 1.945(5) 14_554 ?
Zn2 O4 1.989(6) 10_456 ?
C1 C2 1.395(10) . ?
C1 C6 1.406(10) . ?
C1 P1 1.781(8) . ?
C2 C3 1.387(11) . ?
C2 H2 0.9300 . ?
C3 C4 1.395(10) . ?
C3 C7 1.518(10) . ?
C4 C5 1.377(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.403(12) . ?
C5 C8 1.483(11) . ?
C6 H6 0.9300 . ?
C7 O4 1.222(10) . ?
C7 O5 1.259(9) . ?
C8 O7 1.203(10) . ?
C8 O6 1.281(11) . ?
C9 C10 1.40(2) . ?
C9 N1 1.464(16) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.45(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C10 1.45(2) 15_545 ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
N1 C9 1.464(16) 15_545 ?
N1 H1A 0.9207 . ?
O1 P1 1.509(6) . ?
O2 P1 1.507(6) . ?
O3 P1 1.518(6) . ?
O3 Zn2 1.902(6) 5_556 ?
O4 Zn2 1.989(6) 12_556 ?
O5 Zn1 1.989(5) 12_556 ?
O6 Zn2 1.945(5) 6_564 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O1 123.2(4) . 5_556 ?
O1 Zn1 O5 107.8(3) . 8_454 ?
O1 Zn1 O5 103.1(2) 5_556 8_454 ?
O1 Zn1 O5 103.1(2) . 10_456 ?
O1 Zn1 O5 107.8(3) 5_556 10_456 ?
O5 Zn1 O5 112.1(3) 8_454 10_456 ?
O3 Zn2 O2 108.0(3) 5_556 . ?
O3 Zn2 O6 124.5(3) 5_556 14_554 ?
O2 Zn2 O6 108.3(3) . 14_554 ?
O3 Zn2 O4 106.0(3) 5_556 10_456 ?
O2 Zn2 O4 108.4(3) . 10_456 ?
O6 Zn2 O4 100.6(2) 14_554 10_456 ?
C2 C1 C6 117.6(7) . . ?
C2 C1 P1 122.8(6) . . ?
C6 C1 P1 119.5(6) . . ?
C3 C2 C1 121.5(7) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 119.7(7) . . ?
C2 C3 C7 121.8(7) . . ?
C4 C3 C7 118.4(7) . . ?
C5 C4 C3 120.5(7) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 119.4(7) . . ?
C4 C5 C8 122.1(8) . . ?
C6 C5 C8 118.6(7) . . ?
C5 C6 C1 121.3(7) . . ?
C5 C6 H6 119.4 . . ?
C1 C6 H6 119.4 . . ?
O4 C7 O5 125.9(7) . . ?
O4 C7 C3 116.4(7) . . ?
O5 C7 C3 117.7(7) . . ?
O7 C8 O6 122.3(8) . . ?
O7 C8 C5 121.5(8) . . ?
O6 C8 C5 116.2(7) . . ?
C10 C9 N1 120.5(18) . . ?
C10 C9 H9A 107.2 . . ?
N1 C9 H9A 107.2 . . ?
C10 C9 H9B 107.2 . . ?
N1 C9 H9B 107.2 . . ?
H9A C9 H9B 106.8 . . ?
C9 C10 C11 121(2) . . ?
C9 C10 H10A 107.1 . . ?
C11 C10 H10A 107.1 . . ?
C9 C10 H10B 107.1 . . ?
C11 C10 H10B 107.1 . . ?
H10A C10 H10B 106.8 . . ?
C10 C11 C10 118(2) 15_545 . ?
C10 C11 H11A 107.8 15_545 . ?
C10 C11 H11A 107.8 . . ?
C10 C11 H11B 107.8 15_545 . ?
C10 C11 H11B 107.8 . . ?
H11A C11 H11B 107.1 . . ?
C9 N1 C9 117.6(15) . 15_545 ?
C9 N1 H1A 92.3 . . ?
C9 N1 H1A 100.1 15_545 . ?
P1 O1 Zn1 130.7(4) . . ?
P1 O2 Zn2 126.1(4) . . ?
P1 O3 Zn2 133.0(4) . 5_556 ?
C7 O4 Zn2 163.8(7) . 12_556 ?
C7 O5 Zn1 112.0(5) . 12_556 ?
C8 O6 Zn2 106.7(5) . 6_564 ?
O2 P1 O1 112.6(4) . . ?
O2 P1 O3 111.7(4) . . ?
O1 P1 O3 112.3(4) . . ?
O2 P1 C1 105.8(4) . . ?
O1 P1 C1 107.4(4) . . ?
O3 P1 C1 106.7(4) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.20
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.078
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.163