# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2005

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Prof Brian Hanson'
_publ_contact_author_address     
;
Brian Hanson
Chemistry Department
Virginia Tech
Blacksburg
VA
24061-0212
UNITED STATES OF AMERICA
;

_publ_contact_author_email       HANSON@VT.EDU

_publ_section_title              
;
A Two-Dimensional Cationic Lattice Built from
[Zn6(HPO4)2(PO4)2]2+ Clusters
;
loop_
_publ_author_name
'Brian Hanson'
'Jian Fan.'

data_1
_database_code_depnum_ccdc_archive 'CCDC 262049'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H42 N10 O14 P3 Zn3'
_chemical_formula_sum            'C45 H42 N10 O14 P3 Zn3'
_chemical_formula_weight         1235.91

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           Triclinic
_symmetry_space_group_name_H-M   'P-1 '
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   11.7616(12)
_cell_length_b                   11.8456(12)
_cell_length_c                   17.1991(15)
_cell_angle_alpha                93.140(8)
_cell_angle_beta                 91.869(8)
_cell_angle_gamma                103.343(9)
_cell_volume                     2325.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3635
_cell_measurement_theta_min      1.83
_cell_measurement_theta_max      26.55

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.052
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.042
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1258
_exptl_absorpt_coefficient_mu    1.720
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.867
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_process_details   'CrysAlis (Oxford Diffraction)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur2'
_diffrn_detector                 CCD
_diffrn_detector_type            'Oxford Diffraction Sapphire 2 CCD'
_diffrn_source_voltage           50
_diffrn_source_current           40
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         2
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        <2%
_diffrn_reflns_number            13255
_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_av_sigmaI/netI    0.2116
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.80
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8015
_reflns_number_gt                4085
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis (Oxford Diffraction)'
_computing_cell_refinement       'CrysAlis (Oxford Diffraction)'
_computing_data_reduction        'CrysAlis (Oxford Diffraction)'
_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^)+(0.0183P)^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_number_reflns         8015
_refine_ls_number_parameters     681
_refine_ls_number_restraints     216
_refine_ls_R_factor_all          0.1662
_refine_ls_R_factor_gt           0.0658
_refine_ls_wR_factor_ref         0.1232
_refine_ls_wR_factor_gt          0.0887
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_restrained_S_all      0.910
_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 0.53097(10) 0.45531(9) 0.59933(5) 0.0184(3) Uani 1 1 d . . .
Zn2 Zn 0.70377(9) 0.81162(9) 0.58219(5) 0.0162(3) Uani 1 1 d . . .
Zn3 Zn 0.19454(9) 0.59889(9) 0.59084(5) 0.0164(3) Uani 1 1 d . . .
P1 P 0.4661(2) 0.6995(2) 0.66470(12) 0.0163(6) Uani 1 1 d . . .
P2 P 0.7141(2) 0.5917(2) 0.49472(12) 0.0159(6) Uani 1 1 d . . .
P3 P 0.4035(2) 0.5338(2) 0.90133(15) 0.0291(7) Uani 1 1 d . . .
O1 O 0.6715(5) 0.4861(5) 0.5420(3) 0.0220(15) Uani 1 1 d . . .
O1W O 0.6789(5) 0.5912(5) 0.7947(3) 0.0274(16) Uani 1 1 d . . .
O2 O 0.7830(5) 0.6948(5) 0.5466(3) 0.0199(15) Uani 1 1 d . . .
O2W O 0.2994(6) 0.4224(5) 0.7141(3) 0.0323(17) Uani 1 1 d . . .
O3 O 0.6103(5) 0.6287(5) 0.4565(3) 0.0217(15) Uani 1 1 d . . .
O4 O 0.7956(5) 0.5600(5) 0.4327(3) 0.0214(15) Uani 1 1 d . . .
O5 O 0.5469(5) 0.7830(5) 0.6159(3) 0.0194(15) Uani 1 1 d . . .
O6 O 0.4988(5) 0.5808(5) 0.6675(3) 0.0225(15) Uani 1 1 d . . .
O7 O 0.3405(5) 0.6896(5) 0.6387(3) 0.0219(15) Uani 1 1 d . . .
O8 O 0.4873(5) 0.7574(5) 0.7501(3) 0.0153(15) Uani 1 1 d . . .
H8B H 0.455(8) 0.712(7) 0.778(4) 0.02(3) Uiso 1 1 d . . .
O9 O 0.5182(6) 0.5017(6) 0.8984(4) 0.046(2) Uani 1 1 d . . .
H9B H 0.5776 0.4874 0.9388 0.055 Uiso 1 1 d R . .
O10 O 0.3675(6) 0.5479(5) 0.9896(3) 0.0299(17) Uani 1 1 d . . .
O11 O 0.3935(5) 0.6396(5) 0.8616(3) 0.0193(14) Uani 1 1 d . . .
O12 O 0.3012(8) 0.4292(6) 0.8705(4) 0.059(2) Uani 1 1 d . . .
H12B H 0.3030 0.4198 0.8231 0.071 Uiso 1 1 calc R . .
N1 N 0.0850(6) 0.6170(6) 0.6783(4) 0.0140(17) Uani 1 1 d . . .
N2 N 0.0318(6) 0.6384(6) 0.7978(3) 0.0113(15) Uani 1 1 d U . .
N3 N 0.7054(6) 0.9179(6) 0.4949(4) 0.0181(18) Uani 1 1 d . . .
N4 N 0.7143(6) 0.9731(6) 0.3741(4) 0.0129(16) Uani 1 1 d . . .
N5 N 0.5642(6) 0.3267(6) 0.6654(4) 0.0153(17) Uani 1 1 d . . .
N6 N 0.5708(6) 0.1987(6) 0.7518(3) 0.0132(17) Uani 1 1 d . . .
N7 N 0.1287(6) 0.6697(6) 1.4999(4) 0.0169(18) Uani 1 1 d . . .
N8 N 0.0796(6) 0.6955(6) 1.3791(3) 0.0145(17) Uani 1 1 d . . .
N9 N 0.7980(6) 0.8915(6) -0.3216(4) 0.0174(18) Uani 1 1 d . . .
N10 N 0.8389(6) 0.9338(6) -0.1958(4) 0.0163(17) Uani 1 1 d . . .
C1 C 0.0349(7) 0.6448(7) 0.8821(4) 0.0096(18) Uani 1 1 d U . .
C2 C -0.0671(8) 0.6393(7) 0.9216(4) 0.0131(18) Uani 1 1 d U . .
H2A H -0.1391 0.6328 0.8931 0.016 Uiso 1 1 calc R . .
C3 C -0.0644(8) 0.6432(7) 1.0023(4) 0.0139(19) Uani 1 1 d U . .
H3A H -0.1346 0.6392 1.0289 0.017 Uiso 1 1 calc R . .
C4 C 0.0419(8) 0.6531(7) 1.0449(4) 0.0123(18) Uani 1 1 d U . .
C5 C 0.1411(8) 0.6590(7) 1.0041(4) 0.017(2) Uani 1 1 d U . .
H5A H 0.2135 0.6657 1.0323 0.021 Uiso 1 1 calc R . .
C6 C 0.1401(8) 0.6557(7) 0.9231(4) 0.0161(19) Uani 1 1 d U . .
H6A H 0.2105 0.6607 0.8965 0.019 Uiso 1 1 calc R . .
C7 C 0.0487(8) 0.6620(7) 1.1323(4) 0.0144(19) Uani 1 1 d U . .
C8 C 0.1383(8) 0.6256(8) 1.1741(4) 0.019(2) Uani 1 1 d U . .
H8A H 0.1934 0.5943 1.1461 0.023 Uiso 1 1 calc R . .
C9 C 0.1474(8) 0.6344(7) 1.2541(4) 0.016(2) Uani 1 1 d U . .
H9A H 0.2078 0.6092 1.2811 0.020 Uiso 1 1 calc R . .
C10 C 0.0667(8) 0.6810(7) 1.2950(4) 0.016(2) Uani 1 1 d U . .
C11 C -0.0235(8) 0.7134(8) 1.2558(4) 0.020(2) Uani 1 1 d U . .
H11A H -0.0802 0.7422 1.2839 0.024 Uiso 1 1 calc R . .
C12 C -0.0309(8) 0.7040(8) 1.1763(5) 0.023(2) Uani 1 1 d U . .
H12A H -0.0932 0.7272 1.1500 0.027 Uiso 1 1 calc R . .
C13 C 0.1155(8) 0.6140(7) 0.7525(5) 0.016(2) Uani 1 1 d . . .
H13A H 0.1863 0.5971 0.7713 0.020 Uiso 1 1 calc R . .
C14 C -0.0201(8) 0.6452(7) 0.6743(4) 0.015(2) Uani 1 1 d . . .
H14A H -0.0619 0.6542 0.6277 0.019 Uiso 1 1 calc R . .
C15 C -0.0561(8) 0.6587(8) 0.7483(5) 0.021(2) Uani 1 1 d U . .
H15A H -0.1269 0.6779 0.7630 0.025 Uiso 1 1 calc R . .
C16 C 0.7318(8) 0.9679(8) 0.2922(4) 0.017(2) Uani 1 1 d . . .
C17 C 0.7221(8) 0.8623(7) 0.2512(4) 0.016(2) Uani 1 1 d . . .
H17A H 0.7029 0.7923 0.2774 0.019 Uiso 1 1 calc R . .
C18 C 0.7402(8) 0.8581(7) 0.1718(4) 0.017(2) Uani 1 1 d . . .
H18A H 0.7344 0.7847 0.1447 0.020 Uiso 1 1 calc R . .
C19 C 0.7667(7) 0.9582(7) 0.1307(4) 0.013(2) Uani 1 1 d U . .
C20 C 0.7762(7) 1.0628(8) 0.1742(4) 0.015(2) Uani 1 1 d . . .
H20A H 0.7961 1.1329 0.1482 0.019 Uiso 1 1 calc R . .
C21 C 0.7584(7) 1.0702(7) 0.2529(4) 0.0122(19) Uani 1 1 d . . .
H21A H 0.7641 1.1436 0.2799 0.015 Uiso 1 1 calc R . .
C22 C 0.7851(8) 0.9506(7) 0.0459(4) 0.019(2) Uani 1 1 d . . .
C23 C 0.7319(7) 0.8535(7) -0.0012(4) 0.012(2) Uani 1 1 d . . .
H23A H 0.6822 0.7899 0.0213 0.015 Uiso 1 1 calc R . .
C24 C 0.7488(8) 0.8465(7) -0.0802(5) 0.019(2) Uani 1 1 d . . .
H24A H 0.7106 0.7793 -0.1118 0.022 Uiso 1 1 calc R . .
C25 C 0.8216(8) 0.9379(8) -0.1124(4) 0.017(2) Uani 1 1 d . . .
C26 C 0.8763(8) 1.0365(8) -0.0678(5) 0.021(2) Uani 1 1 d . . .
H26A H 0.9247 1.1001 -0.0911 0.025 Uiso 1 1 calc R . .
C27 C 0.8597(8) 1.0420(7) 0.0120(4) 0.017(2) Uani 1 1 d . . .
H27A H 0.8995 1.1086 0.0436 0.021 Uiso 1 1 calc R . .
C28 C 0.7366(8) 0.8944(7) 0.4232(5) 0.018(2) Uani 1 1 d . . .
H28A H 0.7699 0.8311 0.4084 0.022 Uiso 1 1 calc R . .
C29 C 0.6618(9) 1.0458(8) 0.4156(5) 0.025(2) Uani 1 1 d . . .
H29A H 0.6328 1.1078 0.3962 0.031 Uiso 1 1 calc R . .
C30 C 0.6587(8) 1.0137(7) 0.4894(5) 0.019(2) Uani 1 1 d . . .
H30A H 0.6288 1.0515 0.5314 0.023 Uiso 1 1 calc R . .
C31 C 0.5558(8) 0.1412(8) 0.8243(4) 0.017(2) Uani 1 1 d U . .
C32 C 0.5673(7) 0.2065(7) 0.8941(4) 0.015(2) Uani 1 1 d U . .
H32A H 0.5885 0.2890 0.8953 0.018 Uiso 1 1 calc R . .
C33 C 0.5474(7) 0.1506(7) 0.9624(5) 0.0162(19) Uani 1 1 d U . .
H33A H 0.5567 0.1959 1.0105 0.019 Uiso 1 1 calc R . .
C34 C 0.5144(7) 0.0303(7) 0.9632(4) 0.0122(18) Uani 1 1 d U . .
C35 C 0.5061(7) -0.0318(7) 0.8914(4) 0.0150(19) Uani 1 1 d U . .
H35A H 0.4851 -0.1143 0.8900 0.018 Uiso 1 1 calc R . .
C36 C 0.5273(7) 0.0217(8) 0.8220(4) 0.0160(19) Uani 1 1 d U . .
H36A H 0.5222 -0.0231 0.7740 0.019 Uiso 1 1 calc R . .
C37 C 0.5487(7) 0.3032(7) 0.7388(4) 0.014(2) Uani 1 1 d U . .
H37A H 0.5252 0.3527 0.7773 0.017 Uiso 1 1 calc R . .
C38 C 0.5943(8) 0.2343(7) 0.6299(5) 0.023(2) Uani 1 1 d U . .
H38A H 0.6100 0.2269 0.5762 0.027 Uiso 1 1 calc R . .
C39 C 0.5989(8) 0.1534(8) 0.6822(5) 0.024(2) Uani 1 1 d U . .
H39A H 0.6177 0.0803 0.6724 0.029 Uiso 1 1 calc R . .
C40 C 0.1293(7) 0.6299(8) 1.4260(4) 0.015(2) Uani 1 1 d U . .
H40A H 0.1598 0.5657 1.4088 0.018 Uiso 1 1 calc R . .
C41 C 0.0479(8) 0.7784(8) 1.4251(5) 0.024(2) Uani 1 1 d U . .
H41A H 0.0111 0.8368 1.4083 0.029 Uiso 1 1 calc R . .
C42 C 0.0782(9) 0.7626(8) 1.4994(5) 0.027(2) Uani 1 1 d U . .
H42A H 0.0663 0.8086 1.5440 0.032 Uiso 1 1 calc R . .
C43 C 0.7565(7) 0.8857(7) -0.2511(4) 0.015(2) Uani 1 1 d U . .
H43A H 0.6776 0.8515 -0.2409 0.018 Uiso 1 1 calc R . .
C44 C 0.9405(8) 0.9737(8) -0.2323(5) 0.021(2) Uani 1 1 d . . .
H44A H 1.0140 1.0124 -0.2083 0.025 Uiso 1 1 calc R . .
C45 C 0.9155(8) 0.9469(8) -0.3102(5) 0.023(2) Uani 1 1 d . . .
H45A H 0.9698 0.9636 -0.3501 0.028 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0240(7) 0.0155(6) 0.0166(5) 0.0003(4) 0.0001(5) 0.0066(5)
Zn2 0.0212(7) 0.0163(6) 0.0121(5) -0.0005(4) 0.0013(4) 0.0070(5)
Zn3 0.0212(7) 0.0151(6) 0.0133(5) -0.0001(4) 0.0013(5) 0.0049(5)
P1 0.0231(16) 0.0143(14) 0.0135(12) -0.0002(10) 0.0002(10) 0.0089(12)
P2 0.0217(16) 0.0141(14) 0.0125(11) -0.0007(10) -0.0005(10) 0.0059(12)
P3 0.0286(18) 0.0223(16) 0.0363(16) 0.0038(12) 0.0011(13) 0.0049(14)
O1 0.023(4) 0.020(4) 0.029(3) 0.009(3) 0.012(3) 0.013(3)
O1W 0.021(4) 0.028(4) 0.031(4) -0.005(3) -0.005(3) 0.004(3)
O2 0.015(4) 0.026(4) 0.020(3) -0.008(3) -0.006(3) 0.011(3)
O2W 0.039(5) 0.025(4) 0.032(4) 0.000(3) 0.009(3) 0.006(3)
O3 0.017(4) 0.020(4) 0.027(3) 0.005(3) -0.017(3) 0.005(3)
O4 0.023(4) 0.015(4) 0.023(3) -0.001(3) 0.006(3) -0.002(3)
O5 0.019(4) 0.024(4) 0.017(3) 0.006(3) 0.002(3) 0.007(3)
O6 0.034(4) 0.029(4) 0.009(3) 0.003(3) 0.004(3) 0.015(3)
O7 0.024(4) 0.017(4) 0.025(3) -0.004(3) -0.002(3) 0.008(3)
O8 0.023(4) 0.011(4) 0.013(3) 0.002(3) 0.008(3) 0.006(3)
O9 0.053(6) 0.066(6) 0.034(4) 0.016(4) 0.006(4) 0.041(5)
O10 0.034(5) 0.031(4) 0.024(3) 0.005(3) 0.002(3) 0.005(4)
O11 0.018(4) 0.021(4) 0.021(3) 0.005(3) 0.011(3) 0.007(3)
O12 0.098(7) 0.031(5) 0.040(4) 0.001(4) 0.010(5) -0.002(5)
N1 0.018(5) 0.009(4) 0.016(4) -0.002(3) 0.003(3) 0.005(3)
N2 0.014(4) 0.008(4) 0.012(3) -0.004(3) 0.002(3) 0.003(3)
N3 0.027(5) 0.008(4) 0.021(4) 0.004(3) 0.005(3) 0.006(4)
N4 0.016(5) 0.008(4) 0.016(4) -0.001(3) 0.005(3) 0.002(3)
N5 0.017(5) 0.017(5) 0.012(4) 0.000(3) 0.000(3) 0.004(4)
N6 0.019(5) 0.008(4) 0.012(4) 0.005(3) 0.001(3) 0.002(3)
N7 0.025(5) 0.019(5) 0.011(4) 0.004(3) 0.002(3) 0.012(4)
N8 0.023(5) 0.014(4) 0.009(4) 0.005(3) 0.008(3) 0.008(4)
N9 0.018(5) 0.020(5) 0.017(4) 0.000(3) 0.000(3) 0.009(4)
N10 0.022(5) 0.013(4) 0.013(4) -0.004(3) -0.003(3) 0.005(4)
C1 0.017(4) 0.004(4) 0.009(3) 0.005(3) 0.008(3) 0.003(4)
C2 0.013(4) 0.013(4) 0.013(4) -0.001(3) -0.002(3) 0.003(4)
C3 0.016(4) 0.015(5) 0.012(4) -0.002(3) 0.009(3) 0.007(4)
C4 0.015(4) 0.003(4) 0.018(3) 0.002(3) 0.002(3) 0.000(4)
C5 0.021(5) 0.016(5) 0.017(4) -0.001(4) -0.002(3) 0.009(4)
C6 0.014(4) 0.014(5) 0.020(4) -0.005(4) -0.001(3) 0.003(4)
C7 0.019(5) 0.011(4) 0.013(3) 0.002(3) 0.005(3) 0.003(4)
C8 0.024(5) 0.022(5) 0.015(4) 0.012(4) 0.009(3) 0.008(4)
C9 0.016(5) 0.019(5) 0.017(4) 0.006(4) -0.001(3) 0.009(4)
C10 0.016(5) 0.020(5) 0.012(4) 0.001(3) -0.002(3) 0.003(4)
C11 0.022(5) 0.028(5) 0.013(4) -0.006(4) 0.005(3) 0.014(4)
C12 0.019(5) 0.036(6) 0.018(4) 0.003(4) 0.000(3) 0.015(4)
C13 0.017(6) 0.009(5) 0.020(5) -0.003(4) -0.010(4) 0.000(4)
C14 0.026(6) 0.007(5) 0.011(4) 0.004(4) -0.004(4) -0.001(4)
C15 0.021(5) 0.019(5) 0.023(4) 0.002(4) -0.003(4) 0.009(4)
C16 0.016(6) 0.022(6) 0.013(5) 0.001(4) -0.011(4) 0.007(4)
C17 0.024(6) 0.005(5) 0.020(5) 0.005(4) 0.000(4) 0.006(4)
C18 0.027(6) 0.007(5) 0.018(5) 0.001(4) 0.004(4) 0.007(4)
C19 0.012(5) 0.016(5) 0.008(4) -0.003(3) -0.008(3) 0.000(4)
C20 0.016(6) 0.017(5) 0.014(5) 0.004(4) -0.005(4) 0.005(4)
C21 0.018(5) 0.012(5) 0.007(4) -0.007(3) 0.001(4) 0.008(4)
C22 0.029(6) 0.015(5) 0.013(5) 0.000(4) -0.011(4) 0.010(5)
C23 0.013(5) 0.009(5) 0.017(5) 0.009(4) 0.006(4) 0.004(4)
C24 0.024(6) 0.011(5) 0.019(5) -0.003(4) -0.001(4) 0.001(4)
C25 0.016(6) 0.018(6) 0.017(5) -0.008(4) -0.010(4) 0.008(5)
C26 0.027(6) 0.016(5) 0.017(5) 0.000(4) 0.000(4) 0.002(5)
C27 0.021(6) 0.009(5) 0.018(5) -0.005(4) -0.005(4) -0.001(4)
C28 0.024(6) 0.007(5) 0.024(5) 0.006(4) 0.001(4) 0.003(4)
C29 0.042(7) 0.015(6) 0.021(5) 0.002(4) -0.008(5) 0.012(5)
C30 0.034(7) 0.014(5) 0.012(5) 0.003(4) 0.001(4) 0.011(5)
C31 0.018(5) 0.020(4) 0.016(4) 0.004(3) -0.001(4) 0.008(4)
C32 0.020(5) 0.010(4) 0.014(4) 0.003(3) -0.008(4) 0.000(4)
C33 0.018(5) 0.015(4) 0.016(4) -0.002(3) -0.002(4) 0.005(4)
C34 0.008(5) 0.018(4) 0.015(4) 0.006(3) 0.000(3) 0.010(4)
C35 0.015(5) 0.009(4) 0.021(4) 0.003(3) 0.006(4) 0.003(4)
C36 0.016(5) 0.020(4) 0.014(4) 0.001(3) 0.005(4) 0.008(4)
C37 0.016(5) 0.006(4) 0.018(4) -0.005(3) 0.002(4) 0.003(4)
C38 0.038(6) 0.013(5) 0.018(4) -0.001(4) 0.006(4) 0.006(4)
C39 0.036(6) 0.020(5) 0.018(4) -0.001(4) 0.008(4) 0.009(4)
C40 0.012(5) 0.022(5) 0.010(4) -0.003(4) -0.003(3) 0.004(4)
C41 0.026(5) 0.020(5) 0.029(5) 0.001(4) -0.002(4) 0.010(4)
C42 0.041(6) 0.018(5) 0.023(4) 0.004(4) 0.004(4) 0.011(5)
C43 0.002(4) 0.019(5) 0.023(5) 0.001(4) 0.000(4) -0.002(4)
C44 0.012(6) 0.017(6) 0.033(6) 0.001(4) 0.005(4) 0.000(4)
C45 0.023(6) 0.030(6) 0.016(5) 0.002(4) 0.004(4) 0.004(5)

_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 1.923(6) 2_666 ?
Zn1 O1 1.925(6) . ?
Zn1 O6 1.956(6) . ?
Zn1 N5 2.049(6) . ?
Zn2 O5 1.913(6) . ?
Zn2 O2 1.923(6) . ?
Zn2 N3 2.009(6) . ?
Zn2 N9 2.021(7) 1_556 ?
Zn3 O7 1.933(6) . ?
Zn3 O4 1.934(6) 2_666 ?
Zn3 N7 2.028(6) 1_554 ?
Zn3 N1 2.045(7) . ?
P1 O7 1.507(6) . ?
P1 O5 1.515(6) . ?
P1 O6 1.543(6) . ?
P1 O8 1.574(6) . ?
P2 O2 1.524(6) . ?
P2 O1 1.525(6) . ?
P2 O3 1.531(5) . ?
P2 O4 1.545(6) . ?
P3 O9 1.485(7) . ?
P3 O11 1.485(6) . ?
P3 O12 1.570(8) . ?
P3 O10 1.599(6) . ?
O3 Zn1 1.923(6) 2_666 ?
O4 Zn3 1.934(6) 2_666 ?
O8 H8B 0.78(8) . ?
O9 H9B 1.0187 . ?
O12 H12B 0.8200 . ?
N1 C13 1.319(9) . ?
N1 C14 1.354(10) . ?
N2 C13 1.348(10) . ?
N2 C15 1.389(10) . ?
N2 C1 1.447(9) . ?
N3 C28 1.331(10) . ?
N3 C30 1.377(10) . ?
N4 C28 1.354(9) . ?
N4 C29 1.356(11) . ?
N4 C16 1.430(9) . ?
N5 C37 1.318(9) . ?
N5 C38 1.348(10) . ?
N6 C37 1.350(9) . ?
N6 C39 1.366(10) . ?
N6 C31 1.450(9) . ?
N7 C40 1.332(10) . ?
N7 C42 1.366(10) . ?
N7 Zn3 2.028(6) 1_556 ?
N8 C41 1.354(11) . ?
N8 C40 1.357(9) . ?
N8 C10 1.447(9) . ?
N9 C43 1.321(9) . ?
N9 C45 1.390(11) . ?
N9 Zn2 2.021(7) 1_554 ?
N10 C43 1.340(10) . ?
N10 C44 1.365(11) . ?
N10 C25 1.457(10) . ?
C1 C6 1.380(11) . ?
C1 C2 1.388(11) . ?
C2 C3 1.385(10) . ?
C2 H2A 0.9500 . ?
C3 C4 1.407(11) . ?
C3 H3A 0.9500 . ?
C4 C5 1.371(12) . ?
C4 C7 1.500(10) . ?
C5 C6 1.392(10) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C12 1.384(11) . ?
C7 C8 1.416(11) . ?
C8 C9 1.372(10) . ?
C8 H8A 0.9500 . ?
C9 C10 1.394(11) . ?
C9 H9A 0.9500 . ?
C10 C11 1.377(10) . ?
C11 C12 1.364(10) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 C15 1.368(11) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 C17 1.381(11) . ?
C16 C21 1.398(11) . ?
C17 C18 1.390(10) . ?
C17 H17A 0.9500 . ?
C18 C19 1.393(10) . ?
C18 H18A 0.9500 . ?
C19 C20 1.391(11) . ?
C19 C22 1.482(10) . ?
C20 C21 1.376(10) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C23 1.380(11) . ?
C22 C27 1.395(11) . ?
C23 C24 1.380(10) . ?
C23 H23A 0.9500 . ?
C24 C25 1.371(11) . ?
C24 H24A 0.9500 . ?
C25 C26 1.374(11) . ?
C26 C27 1.392(10) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C29 C30 1.343(10) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 C36 1.375(11) . ?
C31 C32 1.379(11) . ?
C32 C33 1.380(10) . ?
C32 H32A 0.9500 . ?
C33 C34 1.388(11) . ?
C33 H33A 0.9500 . ?
C34 C35 1.391(11) . ?
C34 C34 1.500(14) 2_657 ?
C35 C36 1.385(10) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 H37A 0.9500 . ?
C38 C39 1.359(11) . ?
C38 H38A 0.9500 . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9500 . ?
C41 C42 1.348(11) . ?
C41 H41A 0.9500 . ?
C42 H42A 0.9500 . ?
C43 H43A 0.9500 . ?
C44 C45 1.366(11) . ?
C44 H44A 0.9500 . ?
C45 H45A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Zn1 O1 117.0(3) 2_666 . ?
O3 Zn1 O6 110.2(3) 2_666 . ?
O1 Zn1 O6 118.4(3) . . ?
O3 Zn1 N5 99.7(3) 2_666 . ?
O1 Zn1 N5 99.3(2) . . ?
O6 Zn1 N5 109.6(2) . . ?
O5 Zn2 O2 125.7(3) . . ?
O5 Zn2 N3 104.4(3) . . ?
O2 Zn2 N3 106.5(3) . . ?
O5 Zn2 N9 102.5(3) . 1_556 ?
O2 Zn2 N9 105.0(3) . 1_556 ?
N3 Zn2 N9 112.9(3) . 1_556 ?
O7 Zn3 O4 110.5(2) . 2_666 ?
O7 Zn3 N7 115.6(3) . 1_554 ?
O4 Zn3 N7 113.1(3) 2_666 1_554 ?
O7 Zn3 N1 99.6(3) . . ?
O4 Zn3 N1 113.7(3) 2_666 . ?
N7 Zn3 N1 103.4(3) 1_554 . ?
O7 P1 O5 110.2(3) . . ?
O7 P1 O6 113.3(4) . . ?
O5 P1 O6 112.8(3) . . ?
O7 P1 O8 108.8(3) . . ?
O5 P1 O8 104.9(3) . . ?
O6 P1 O8 106.4(3) . . ?
O2 P2 O1 111.0(3) . . ?
O2 P2 O3 107.6(3) . . ?
O1 P2 O3 110.5(3) . . ?
O2 P2 O4 108.4(3) . . ?
O1 P2 O4 108.4(3) . . ?
O3 P2 O4 111.0(3) . . ?
O9 P3 O11 116.4(4) . . ?
O9 P3 O12 111.1(5) . . ?
O11 P3 O12 109.4(4) . . ?
O9 P3 O10 110.7(3) . . ?
O11 P3 O10 108.4(3) . . ?
O12 P3 O10 99.5(4) . . ?
P2 O1 Zn1 125.6(3) . . ?
P2 O2 Zn2 118.2(3) . . ?
P2 O3 Zn1 133.5(4) . 2_666 ?
P2 O4 Zn3 121.8(3) . 2_666 ?
P1 O5 Zn2 139.2(3) . . ?
P1 O6 Zn1 141.5(3) . . ?
P1 O7 Zn3 150.0(4) . . ?
P1 O8 H8B 107(7) . . ?
P3 O9 H9B 135.0 . . ?
P3 O12 H12B 109.5 . . ?
C13 N1 C14 108.0(7) . . ?
C13 N1 Zn3 122.4(6) . . ?
C14 N1 Zn3 129.3(5) . . ?
C13 N2 C15 107.1(6) . . ?
C13 N2 C1 126.1(7) . . ?
C15 N2 C1 126.7(7) . . ?
C28 N3 C30 105.0(6) . . ?
C28 N3 Zn2 123.7(6) . . ?
C30 N3 Zn2 130.3(6) . . ?
C28 N4 C29 107.1(7) . . ?
C28 N4 C16 124.4(7) . . ?
C29 N4 C16 128.2(7) . . ?
C37 N5 C38 106.5(7) . . ?
C37 N5 Zn1 133.6(6) . . ?
C38 N5 Zn1 119.2(5) . . ?
C37 N6 C39 107.1(6) . . ?
C37 N6 C31 126.0(7) . . ?
C39 N6 C31 126.7(7) . . ?
C40 N7 C42 106.8(6) . . ?
C40 N7 Zn3 123.4(6) . 1_556 ?
C42 N7 Zn3 129.8(6) . 1_556 ?
C41 N8 C40 107.7(6) . . ?
C41 N8 C10 126.5(7) . . ?
C40 N8 C10 125.8(7) . . ?
C43 N9 C45 105.1(6) . . ?
C43 N9 Zn2 122.9(6) . 1_554 ?
C45 N9 Zn2 131.4(6) . 1_554 ?
C43 N10 C44 107.3(7) . . ?
C43 N10 C25 125.2(7) . . ?
C44 N10 C25 127.4(7) . . ?
C6 C1 C2 120.2(7) . . ?
C6 C1 N2 119.4(7) . . ?
C2 C1 N2 120.4(7) . . ?
C1 C2 C3 120.3(8) . . ?
C1 C2 H2A 119.8 . . ?
C3 C2 H2A 119.8 . . ?
C2 C3 C4 120.2(8) . . ?
C2 C3 H3A 119.9 . . ?
C4 C3 H3A 119.9 . . ?
C5 C4 C3 117.9(7) . . ?
C5 C4 C7 120.4(8) . . ?
C3 C4 C7 121.6(7) . . ?
C4 C5 C6 122.6(8) . . ?
C4 C5 H5A 118.7 . . ?
C6 C5 H5A 118.7 . . ?
C1 C6 C5 118.7(8) . . ?
C1 C6 H6A 120.7 . . ?
C5 C6 H6A 120.7 . . ?
C12 C7 C8 116.6(7) . . ?
C12 C7 C4 122.8(7) . . ?
C8 C7 C4 120.6(7) . . ?
C9 C8 C7 121.7(8) . . ?
C9 C8 H8A 119.2 . . ?
C7 C8 H8A 119.2 . . ?
C8 C9 C10 119.0(8) . . ?
C8 C9 H9A 120.5 . . ?
C10 C9 H9A 120.5 . . ?
C11 C10 C9 120.4(7) . . ?
C11 C10 N8 120.5(7) . . ?
C9 C10 N8 119.0(7) . . ?
C12 C11 C10 119.5(8) . . ?
C12 C11 H11A 120.2 . . ?
C10 C11 H11A 120.2 . . ?
C11 C12 C7 122.7(8) . . ?
C11 C12 H12A 118.6 . . ?
C7 C12 H12A 118.6 . . ?
N1 C13 N2 110.1(7) . . ?
N1 C13 H13A 124.9 . . ?
N2 C13 H13A 124.9 . . ?
N1 C14 C15 108.8(7) . . ?
N1 C14 H14A 125.6 . . ?
C15 C14 H14A 125.6 . . ?
C14 C15 N2 106.0(8) . . ?
C14 C15 H15A 127.0 . . ?
N2 C15 H15A 127.0 . . ?
C17 C16 C21 119.4(7) . . ?
C17 C16 N4 120.6(7) . . ?
C21 C16 N4 120.1(7) . . ?
C16 C17 C18 120.2(8) . . ?
C16 C17 H17A 119.9 . . ?
C18 C17 H17A 119.9 . . ?
C17 C18 C19 121.9(8) . . ?
C17 C18 H18A 119.0 . . ?
C19 C18 H18A 119.0 . . ?
C20 C19 C18 116.0(7) . . ?
C20 C19 C22 123.5(7) . . ?
C18 C19 C22 120.6(7) . . ?
C21 C20 C19 123.7(8) . . ?
C21 C20 H20A 118.2 . . ?
C19 C20 H20A 118.2 . . ?
C20 C21 C16 118.8(8) . . ?
C20 C21 H21A 120.6 . . ?
C16 C21 H21A 120.6 . . ?
C23 C22 C27 118.2(7) . . ?
C23 C22 C19 121.7(8) . . ?
C27 C22 C19 120.1(7) . . ?
C22 C23 C24 121.8(8) . . ?
C22 C23 H23A 119.1 . . ?
C24 C23 H23A 119.1 . . ?
C25 C24 C23 119.0(8) . . ?
C25 C24 H24A 120.5 . . ?
C23 C24 H24A 120.5 . . ?
C24 C25 C26 121.3(8) . . ?
C24 C25 N10 120.1(7) . . ?
C26 C25 N10 118.5(8) . . ?
C25 C26 C27 119.1(8) . . ?
C25 C26 H26A 120.4 . . ?
C27 C26 H26A 120.4 . . ?
C26 C27 C22 120.6(8) . . ?
C26 C27 H27A 119.7 . . ?
C22 C27 H27A 119.7 . . ?
N3 C28 N4 110.8(7) . . ?
N3 C28 H28A 124.6 . . ?
N4 C28 H28A 124.6 . . ?
C30 C29 N4 107.1(7) . . ?
C30 C29 H29A 126.5 . . ?
N4 C29 H29A 126.5 . . ?
C29 C30 N3 109.9(8) . . ?
C29 C30 H30A 125.0 . . ?
N3 C30 H30A 125.0 . . ?
C36 C31 C32 121.0(7) . . ?
C36 C31 N6 119.2(7) . . ?
C32 C31 N6 119.8(8) . . ?
C31 C32 C33 119.1(8) . . ?
C31 C32 H32A 120.4 . . ?
C33 C32 H32A 120.4 . . ?
C32 C33 C34 122.2(8) . . ?
C32 C33 H33A 118.9 . . ?
C34 C33 H33A 118.9 . . ?
C33 C34 C35 116.5(7) . . ?
C33 C34 C34 122.3(9) . 2_657 ?
C35 C34 C34 121.2(10) . 2_657 ?
C36 C35 C34 122.7(8) . . ?
C36 C35 H35A 118.7 . . ?
C34 C35 H35A 118.7 . . ?
C31 C36 C35 118.5(8) . . ?
C31 C36 H36A 120.8 . . ?
C35 C36 H36A 120.8 . . ?
N5 C37 N6 110.5(7) . . ?
N5 C37 H37A 124.7 . . ?
N6 C37 H37A 124.7 . . ?
N5 C38 C39 109.9(8) . . ?
N5 C38 H38A 125.1 . . ?
C39 C38 H38A 125.1 . . ?
C38 C39 N6 105.9(8) . . ?
C38 C39 H39A 127.0 . . ?
N6 C39 H39A 127.0 . . ?
N7 C40 N8 109.3(7) . . ?
N7 C40 H40A 125.3 . . ?
N8 C40 H40A 125.3 . . ?
C42 C41 N8 107.3(8) . . ?
C42 C41 H41A 126.3 . . ?
N8 C41 H41A 126.3 . . ?
C41 C42 N7 108.9(8) . . ?
C41 C42 H42A 125.5 . . ?
N7 C42 H42A 125.5 . . ?
N9 C43 N10 112.0(7) . . ?
N9 C43 H43A 124.0 . . ?
N10 C43 H43A 124.0 . . ?
C45 C44 N10 106.5(8) . . ?
C45 C44 H44A 126.7 . . ?
N10 C44 H44A 126.7 . . ?
C44 C45 N9 109.0(8) . . ?
C44 C45 H45A 125.5 . . ?
N9 C45 H45A 125.5 . . ?

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
O2 P2 O1 Zn1 84.5(5) . . . . ?
O3 P2 O1 Zn1 -34.8(5) . . . . ?
O4 P2 O1 Zn1 -156.6(4) . . . . ?
O3 Zn1 O1 P2 88.2(5) 2_666 . . . ?
O6 Zn1 O1 P2 -47.6(5) . . . . ?
N5 Zn1 O1 P2 -165.9(4) . . . . ?
O1 P2 O2 Zn2 -98.7(4) . . . . ?
O3 P2 O2 Zn2 22.3(4) . . . . ?
O4 P2 O2 Zn2 142.4(3) . . . . ?
O5 Zn2 O2 P2 40.1(4) . . . . ?
N3 Zn2 O2 P2 -82.0(4) . . . . ?
N9 Zn2 O2 P2 158.0(4) 1_556 . . . ?
O2 P2 O3 Zn1 -166.1(4) . . . 2_666 ?
O1 P2 O3 Zn1 -44.9(6) . . . 2_666 ?
O4 P2 O3 Zn1 75.4(5) . . . 2_666 ?
O2 P2 O4 Zn3 133.3(3) . . . 2_666 ?
O1 P2 O4 Zn3 12.7(5) . . . 2_666 ?
O3 P2 O4 Zn3 -108.8(4) . . . 2_666 ?
O7 P1 O5 Zn2 -153.8(5) . . . . ?
O6 P1 O5 Zn2 -26.0(7) . . . . ?
O8 P1 O5 Zn2 89.3(6) . . . . ?
O2 Zn2 O5 P1 41.8(6) . . . . ?
N3 Zn2 O5 P1 164.8(5) . . . . ?
N9 Zn2 O5 P1 -77.3(6) 1_556 . . . ?
O7 P1 O6 Zn1 74.1(7) . . . . ?
O5 P1 O6 Zn1 -51.9(7) . . . . ?
O8 P1 O6 Zn1 -166.4(6) . . . . ?
O3 Zn1 O6 P1 -69.9(7) 2_666 . . . ?
O1 Zn1 O6 P1 68.6(7) . . . . ?
N5 Zn1 O6 P1 -178.6(6) . . . . ?
O5 P1 O7 Zn3 112.5(7) . . . . ?
O6 P1 O7 Zn3 -14.9(8) . . . . ?
O8 P1 O7 Zn3 -133.0(7) . . . . ?
O4 Zn3 O7 P1 4.9(8) 2_666 . . . ?
N7 Zn3 O7 P1 -125.2(7) 1_554 . . . ?
N1 Zn3 O7 P1 124.8(7) . . . . ?
O7 Zn3 N1 C13 -40.1(7) . . . . ?
O4 Zn3 N1 C13 77.5(7) 2_666 . . . ?
N7 Zn3 N1 C13 -159.4(6) 1_554 . . . ?
O7 Zn3 N1 C14 132.3(7) . . . . ?
O4 Zn3 N1 C14 -110.2(7) 2_666 . . . ?
N7 Zn3 N1 C14 12.9(8) 1_554 . . . ?
O5 Zn2 N3 C28 -123.4(7) . . . . ?
O2 Zn2 N3 C28 11.3(7) . . . . ?
N9 Zn2 N3 C28 126.0(7) 1_556 . . . ?
O5 Zn2 N3 C30 43.8(8) . . . . ?
O2 Zn2 N3 C30 178.5(8) . . . . ?
N9 Zn2 N3 C30 -66.7(8) 1_556 . . . ?
O3 Zn1 N5 C37 -101.8(8) 2_666 . . . ?
O1 Zn1 N5 C37 138.6(8) . . . . ?
O6 Zn1 N5 C37 13.8(8) . . . . ?
O3 Zn1 N5 C38 67.7(7) 2_666 . . . ?
O1 Zn1 N5 C38 -51.9(7) . . . . ?
O6 Zn1 N5 C38 -176.7(7) . . . . ?
C13 N2 C1 C6 17.0(12) . . . . ?
C15 N2 C1 C6 -161.4(8) . . . . ?
C13 N2 C1 C2 -162.5(8) . . . . ?
C15 N2 C1 C2 19.2(12) . . . . ?
C6 C1 C2 C3 -0.7(12) . . . . ?
N2 C1 C2 C3 178.7(7) . . . . ?
C1 C2 C3 C4 0.1(12) . . . . ?
C2 C3 C4 C5 0.2(12) . . . . ?
C2 C3 C4 C7 177.7(7) . . . . ?
C3 C4 C5 C6 0.0(12) . . . . ?
C7 C4 C5 C6 -177.5(7) . . . . ?
C2 C1 C6 C5 1.0(12) . . . . ?
N2 C1 C6 C5 -178.5(7) . . . . ?
C4 C5 C6 C1 -0.6(13) . . . . ?
C5 C4 C7 C12 152.5(9) . . . . ?
C3 C4 C7 C12 -24.9(12) . . . . ?
C5 C4 C7 C8 -28.2(12) . . . . ?
C3 C4 C7 C8 154.3(8) . . . . ?
C12 C7 C8 C9 -1.7(13) . . . . ?
C4 C7 C8 C9 179.0(8) . . . . ?
C7 C8 C9 C10 -0.3(13) . . . . ?
C8 C9 C10 C11 2.5(13) . . . . ?
C8 C9 C10 N8 -177.0(8) . . . . ?
C41 N8 C10 C11 -30.1(13) . . . . ?
C40 N8 C10 C11 152.0(8) . . . . ?
C41 N8 C10 C9 149.4(9) . . . . ?
C40 N8 C10 C9 -28.5(12) . . . . ?
C9 C10 C11 C12 -2.5(13) . . . . ?
N8 C10 C11 C12 177.0(8) . . . . ?
C10 C11 C12 C7 0.4(14) . . . . ?
C8 C7 C12 C11 1.6(14) . . . . ?
C4 C7 C12 C11 -179.1(8) . . . . ?
C14 N1 C13 N2 0.7(9) . . . . ?
Zn3 N1 C13 N2 174.5(5) . . . . ?
C15 N2 C13 N1 -0.5(9) . . . . ?
C1 N2 C13 N1 -179.1(7) . . . . ?
C13 N1 C14 C15 -0.7(9) . . . . ?
Zn3 N1 C14 C15 -174.0(6) . . . . ?
N1 C14 C15 N2 0.5(9) . . . . ?
C13 N2 C15 C14 0.0(9) . . . . ?
C1 N2 C15 C14 178.6(7) . . . . ?
C28 N4 C16 C17 29.3(12) . . . . ?
C29 N4 C16 C17 -142.6(9) . . . . ?
C28 N4 C16 C21 -151.0(8) . . . . ?
C29 N4 C16 C21 37.1(13) . . . . ?
C21 C16 C17 C18 0.9(13) . . . . ?
N4 C16 C17 C18 -179.4(7) . . . . ?
C16 C17 C18 C19 -1.0(13) . . . . ?
C17 C18 C19 C20 1.3(12) . . . . ?
C17 C18 C19 C22 -179.8(8) . . . . ?
C18 C19 C20 C21 -1.5(12) . . . . ?
C22 C19 C20 C21 179.6(8) . . . . ?
C19 C20 C21 C16 1.5(12) . . . . ?
C17 C16 C21 C20 -1.1(12) . . . . ?
N4 C16 C21 C20 179.2(7) . . . . ?
C20 C19 C22 C23 -153.1(8) . . . . ?
C18 C19 C22 C23 28.1(12) . . . . ?
C20 C19 C22 C27 28.1(13) . . . . ?
C18 C19 C22 C27 -150.7(8) . . . . ?
C27 C22 C23 C24 -1.3(12) . . . . ?
C19 C22 C23 C24 179.9(8) . . . . ?
C22 C23 C24 C25 0.8(13) . . . . ?
C23 C24 C25 C26 -1.0(13) . . . . ?
C23 C24 C25 N10 -178.6(7) . . . . ?
C43 N10 C25 C24 36.0(12) . . . . ?
C44 N10 C25 C24 -141.7(9) . . . . ?
C43 N10 C25 C26 -141.6(9) . . . . ?
C44 N10 C25 C26 40.6(12) . . . . ?
C24 C25 C26 C27 1.8(13) . . . . ?
N10 C25 C26 C27 179.4(7) . . . . ?
C25 C26 C27 C22 -2.4(13) . . . . ?
C23 C22 C27 C26 2.2(12) . . . . ?
C19 C22 C27 C26 -179.0(7) . . . . ?
C30 N3 C28 N4 1.7(9) . . . . ?
Zn2 N3 C28 N4 171.7(6) . . . . ?
C29 N4 C28 N3 -3.0(10) . . . . ?
C16 N4 C28 N3 -176.3(7) . . . . ?
C28 N4 C29 C30 3.0(10) . . . . ?
C16 N4 C29 C30 176.0(8) . . . . ?
N4 C29 C30 N3 -2.1(11) . . . . ?
C28 N3 C30 C29 0.2(10) . . . . ?
Zn2 N3 C30 C29 -168.8(7) . . . . ?
C37 N6 C31 C36 149.4(9) . . . . ?
C39 N6 C31 C36 -23.8(12) . . . . ?
C37 N6 C31 C32 -28.9(12) . . . . ?
C39 N6 C31 C32 157.8(9) . . . . ?
C36 C31 C32 C33 -1.3(13) . . . . ?
N6 C31 C32 C33 177.0(7) . . . . ?
C31 C32 C33 C34 -1.0(12) . . . . ?
C32 C33 C34 C35 2.2(12) . . . . ?
C32 C33 C34 C34 -176.1(9) . . . 2_657 ?
C33 C34 C35 C36 -1.1(12) . . . . ?
C34 C34 C35 C36 177.2(9) 2_657 . . . ?
C32 C31 C36 C35 2.3(13) . . . . ?
N6 C31 C36 C35 -176.0(7) . . . . ?
C34 C35 C36 C31 -1.1(12) . . . . ?
C38 N5 C37 N6 1.4(10) . . . . ?
Zn1 N5 C37 N6 171.8(6) . . . . ?
C39 N6 C37 N5 -1.5(9) . . . . ?
C31 N6 C37 N5 -175.9(7) . . . . ?
C37 N5 C38 C39 -0.8(10) . . . . ?
Zn1 N5 C38 C39 -172.8(6) . . . . ?
N5 C38 C39 N6 -0.2(10) . . . . ?
C37 N6 C39 C38 1.0(9) . . . . ?
C31 N6 C39 C38 175.3(8) . . . . ?
C42 N7 C40 N8 -0.4(10) . . . . ?
Zn3 N7 C40 N8 -179.8(6) 1_556 . . . ?
C41 N8 C40 N7 0.3(10) . . . . ?
C10 N8 C40 N7 178.5(8) . . . . ?
C40 N8 C41 C42 -0.1(10) . . . . ?
C10 N8 C41 C42 -178.3(8) . . . . ?
N8 C41 C42 N7 -0.1(11) . . . . ?
C40 N7 C42 C41 0.3(11) . . . . ?
Zn3 N7 C42 C41 179.7(6) 1_556 . . . ?
C45 N9 C43 N10 0.2(9) . . . . ?
Zn2 N9 C43 N10 172.7(5) 1_554 . . . ?
C44 N10 C43 N9 0.1(10) . . . . ?
C25 N10 C43 N9 -178.0(7) . . . . ?
C43 N10 C44 C45 -0.5(9) . . . . ?
C25 N10 C44 C45 177.6(7) . . . . ?
N10 C44 C45 N9 0.6(10) . . . . ?
C43 N9 C45 C44 -0.5(9) . . . . ?
Zn2 N9 C45 C44 -172.1(6) 1_554 . . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.112