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


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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
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#  fide research purposes only. It may contain copyright material 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 876697'
#TrackingRef 'Compound 1.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H45 N4 O20 Zn3'
_chemical_formula_weight         1266.05

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                   11.030(2)
_cell_length_b                   12.045(2)
_cell_length_c                   20.673(4)
_cell_angle_alpha                81.84(3)
_cell_angle_beta                 81.39(3)
_cell_angle_gamma                74.74(3)
_cell_volume                     2604.7(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    11505
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      27.46

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1294
_exptl_absorpt_coefficient_mu    1.456
_exptl_absorpt_correction_type   NONE
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24995
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0498
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         27.46
_reflns_number_total             11505
_reflns_number_gt                6808
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.1055P)^2^+2.5188P] 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         11505
_refine_ls_number_parameters     700
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.1046
_refine_ls_R_factor_gt           0.0603
_refine_ls_wR_factor_ref         0.1981
_refine_ls_wR_factor_gt          0.1617
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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 -2.68297(6) 0.43633(5) -0.97893(2) 0.04523(18) Uani 1 1 d . . .
Zn2 Zn -2.71926(6) 0.60731(5) -0.87244(3) 0.04484(18) Uani 1 1 d U . .
Zn3 Zn -2.19735(6) 0.96679(6) -0.58837(3) 0.0504(2) Uani 1 1 d . . .
O1 O -2.8074(3) 0.3765(3) -0.91450(15) 0.0469(8) Uani 1 1 d . . .
O2 O -2.8178(4) 0.4936(3) -0.83819(17) 0.0569(10) Uani 1 1 d . . .
O3 O -3.1322(4) 0.0597(3) -0.66511(17) 0.0597(11) Uani 1 1 d . . .
O4 O -3.0778(5) 0.1523(4) -0.59451(18) 0.0722(13) Uani 1 1 d . . .
O5 O -2.8568(5) 0.6870(4) -0.9865(2) 0.0768(9) Uani 1 1 d . . .
O6 O -2.8483(5) 0.7508(4) -0.8927(2) 0.0768(9) Uani 1 1 d U . .
O7 O -2.6294(5) 0.6702(4) -0.8184(2) 0.0649(11) Uani 1 1 d . . .
O8 O -2.6275(5) 0.5220(4) -0.7419(2) 0.0752(13) Uani 1 1 d . . .
O9 O -2.3172(4) 0.9162(4) -0.63101(19) 0.0619(11) Uani 1 1 d . . .
O10 O -2.3823(6) 0.8114(4) -0.5433(2) 0.0803(15) Uani 1 1 d . . .
O11 O -2.0596(4) 0.8293(4) -0.56427(18) 0.0587(10) Uani 1 1 d . . .
O12 O -1.9954(5) 0.7672(4) -0.66240(19) 0.0805(14) Uani 1 1 d . . .
O13 O -2.4999(4) 0.2411(4) -0.90543(17) 0.0616(11) Uani 1 1 d . . .
O14 O -2.5493(4) 0.2999(3) -1.00666(17) 0.0521(9) Uani 1 1 d . . .
O15 O -2.6060(4) 0.5325(3) -0.94237(17) 0.0514(9) Uani 1 1 d . . .
H13 H -2.6464 0.5164 -0.9052 0.077 Uiso 1 1 d R . .
C1 C -2.8379(4) 0.4076(4) -0.8573(2) 0.0379(10) Uani 1 1 d . . .
C2 C -2.9019(4) 0.3339(4) -0.8061(2) 0.0368(10) Uani 1 1 d . . .
C3 C -2.8935(5) 0.3406(4) -0.7403(2) 0.0423(11) Uani 1 1 d . . .
H3A H -2.8499 0.3904 -0.7293 0.051 Uiso 1 1 calc R . .
C4 C -2.9497(5) 0.2737(4) -0.6912(2) 0.0434(11) Uani 1 1 d . . .
H4A H -2.9427 0.2775 -0.6473 0.052 Uiso 1 1 calc R . .
C5 C -2.9670(5) 0.2596(4) -0.8222(2) 0.0396(10) Uani 1 1 d . . .
H5A H -2.9713 0.2534 -0.8661 0.047 Uiso 1 1 calc R . .
C6 C -3.0257(5) 0.1944(4) -0.7726(2) 0.0420(11) Uani 1 1 d . . .
H6A H -3.0714 0.1462 -0.7834 0.050 Uiso 1 1 calc R . .
C7 C -3.0167(4) 0.2005(4) -0.7074(2) 0.0393(10) Uani 1 1 d . . .
C8 C -3.0795(5) 0.1332(5) -0.6510(2) 0.0483(12) Uani 1 1 d . . .
C9 C -2.6019(5) 0.6143(5) -0.7634(3) 0.0483(12) Uani 1 1 d . . .
C10 C -2.5405(5) 0.6740(5) -0.7234(2) 0.0443(11) Uani 1 1 d . . .
C11 C -2.4775(5) 0.7575(5) -0.7517(2) 0.0459(11) Uani 1 1 d . . .
H11A H -2.4706 0.7764 -0.7971 0.055 Uiso 1 1 calc R . .
C12 C -2.4248(5) 0.8130(5) -0.7134(3) 0.0456(12) Uani 1 1 d . . .
C13 C -2.5465(5) 0.6440(5) -0.6558(3) 0.0504(13) Uani 1 1 d . . .
H13A H -2.5860 0.5862 -0.6364 0.060 Uiso 1 1 calc R . .
C14 C -2.4946(5) 0.6989(5) -0.6174(2) 0.0513(13) Uani 1 1 d . . .
H14A H -2.4997 0.6786 -0.5721 0.062 Uiso 1 1 calc R . .
C15 C -2.4342(5) 0.7851(5) -0.6460(2) 0.0454(11) Uani 1 1 d . . .
C16 C -2.3727(6) 0.8407(5) -0.6030(3) 0.0509(13) Uani 1 1 d . . .
C17 C -1.9959(6) 0.7577(5) -0.6023(2) 0.0496(13) Uani 1 1 d . . .
C18 C -1.9103(5) 0.6492(5) -0.5711(2) 0.0489(13) Uani 1 1 d . . .
C19 C -1.8522(6) 0.5563(5) -0.6071(3) 0.0540(14) Uani 1 1 d . . .
H19A H -1.8620 0.5623 -0.6515 0.065 Uiso 1 1 calc R . .
C20 C -1.7813(7) 0.4566(6) -0.5782(3) 0.0652(16) Uani 1 1 d . . .
H20A H -1.7449 0.3947 -0.6028 0.078 Uiso 1 1 calc R . .
C21 C -1.7629(6) 0.4465(6) -0.5132(3) 0.0631(15) Uani 1 1 d . . .
H21A H -1.7150 0.3782 -0.4933 0.076 Uiso 1 1 calc R . .
C22 C -1.8908(5) 0.6406(5) -0.5051(2) 0.0450(12) Uani 1 1 d . . .
H22A H -1.9271 0.7021 -0.4802 0.054 Uiso 1 1 calc R . .
C23 C -1.8173(5) 0.5401(5) -0.4782(2) 0.0470(12) Uani 1 1 d . . .
C24 C -1.7429(5) 0.6018(5) -0.3868(2) 0.0468(12) Uani 1 1 d . . .
H24A H -1.7144 0.6580 -0.4162 0.056 Uiso 1 1 calc R . .
C25 C -1.7282(5) 0.5933(5) -0.3214(2) 0.0461(12) Uani 1 1 d . . .
H25A H -1.6893 0.6433 -0.3068 0.055 Uiso 1 1 calc R . .
C26 C -1.8356(5) 0.4455(5) -0.3668(3) 0.0510(13) Uani 1 1 d . . .
H26A H -1.8700 0.3937 -0.3828 0.061 Uiso 1 1 calc R . .
C27 C -1.8240(5) 0.4346(5) -0.3014(2) 0.0489(12) Uani 1 1 d . . .
H27A H -1.8515 0.3765 -0.2732 0.059 Uiso 1 1 calc R . .
C28 C -1.7713(5) 0.5100(4) -0.2768(2) 0.0417(10) Uani 1 1 d . . .
C29 C -1.7602(5) 0.5012(4) -0.2050(2) 0.0405(10) Uani 1 1 d . . .
C30 C -1.6890(5) 0.5597(5) -0.1806(3) 0.0537(14) Uani 1 1 d . . .
H30A H -1.6474 0.6085 -0.2091 0.064 Uiso 1 1 calc R . .
C31 C -1.6788(5) 0.5466(5) -0.1148(2) 0.0537(14) Uani 1 1 d . . .
H31A H -1.6282 0.5859 -0.0999 0.064 Uiso 1 1 calc R . .
C32 C -1.8288(6) 0.4372(5) -0.1593(3) 0.0572(15) Uani 1 1 d . . .
H32A H -1.8826 0.3997 -0.1729 0.069 Uiso 1 1 calc R . .
C33 C -1.8152(6) 0.4307(5) -0.0941(3) 0.0543(14) Uani 1 1 d . . .
H33A H -1.8628 0.3892 -0.0640 0.065 Uiso 1 1 calc R . .
C34 C -2.4893(5) 0.2267(4) -0.9644(2) 0.0442(12) Uani 1 1 d . . .
C35 C -2.4075(5) 0.1182(4) -0.9891(2) 0.0394(10) Uani 1 1 d . . .
C36 C -2.3557(5) 0.0230(5) -0.9460(2) 0.0471(12) Uani 1 1 d . . .
H36A H -2.3672 0.0293 -0.9010 0.057 Uiso 1 1 calc R . .
C37 C -2.2882(5) -0.0795(5) -0.9687(3) 0.0505(13) Uani 1 1 d . . .
H37A H -2.2569 -0.1426 -0.9391 0.061 Uiso 1 1 calc R . .
C38 C -2.2661(5) -0.0901(5) -1.0354(3) 0.0501(12) Uani 1 1 d . . .
H38A H -2.2202 -0.1593 -1.0514 0.060 Uiso 1 1 calc R . .
C39 C -2.3848(4) 0.1087(4) -1.0561(2) 0.0394(10) Uani 1 1 d . . .
H39A H -2.4167 0.1713 -1.0859 0.047 Uiso 1 1 calc R . .
C40 C -2.3152(4) 0.0066(4) -1.0779(2) 0.0380(10) Uani 1 1 d . . .
C41 C -2.3391(5) -0.0761(4) -1.1747(2) 0.0448(12) Uani 1 1 d . . .
H41A H -2.3772 -0.1283 -1.1469 0.054 Uiso 1 1 calc R . .
C42 C -2.3301(5) -0.0764(4) -1.2413(2) 0.0456(12) Uani 1 1 d . . .
H42A H -2.3644 -0.1269 -1.2587 0.055 Uiso 1 1 calc R . .
C43 C -2.2321(5) 0.0713(4) -1.1880(2) 0.0406(10) Uani 1 1 d . . .
H43A H -2.1988 0.1210 -1.1695 0.049 Uiso 1 1 calc R . .
C44 C -2.2186(4) 0.0722(4) -1.2549(2) 0.0387(10) Uani 1 1 d . . .
H44A H -2.1755 0.1217 -1.2816 0.046 Uiso 1 1 calc R . .
C45 C -2.2698(4) -0.0014(4) -1.2830(2) 0.0399(10) Uani 1 1 d . . .
C46 C -2.2620(7) 0.0006(7) -1.3556(3) 0.0748(8) Uani 1 1 d U . .
C47 C -2.1893(7) 0.0581(6) -1.3968(3) 0.0748(8) Uani 1 1 d . . .
H47A H -2.1439 0.1005 -1.3802 0.090 Uiso 1 1 calc R . .
C48 C -2.1807(7) 0.0554(6) -1.4636(3) 0.0748(8) Uani 1 1 d . . .
H48A H -2.1287 0.0965 -1.4908 0.090 Uiso 1 1 calc R . .
C49 C -2.3331(7) -0.0505(6) -1.3830(3) 0.0748(8) Uani 1 1 d U . .
H49A H -2.3934 -0.0838 -1.3571 0.090 Uiso 1 1 calc R . .
C50 C -2.3148(7) -0.0526(6) -1.4507(3) 0.0748(8) Uani 1 1 d U . .
H50A H -2.3593 -0.0944 -1.4683 0.090 Uiso 1 1 calc R . .
C51 C -2.8792(7) 0.7667(6) -0.9516(3) 0.0653(17) Uani 1 1 d . . .
C52 C -2.9421(5) 0.8878(5) -0.9761(3) 0.0512(13) Uani 1 1 d . . .
C53 C -2.9999(6) 0.9701(6) -0.9332(3) 0.0547(14) Uani 1 1 d . . .
H1 H -2.986(6) 0.936(5) -0.883(3) 0.061(17) Uiso 1 1 d . . .
C54 C -2.9424(6) 0.9194(6) -1.0432(3) 0.0558(14) Uani 1 1 d . . .
H2 H -2.911(6) 0.865(5) -1.067(3) 0.050(17) Uiso 1 1 d . . .
N1 N -1.7982(4) 0.5295(4) -0.40868(19) 0.0474(10) Uani 1 1 d . . .
N2 N -1.7378(4) 0.4804(4) -0.07097(19) 0.0436(9) Uani 1 1 d . . .
N3 N -2.2932(4) -0.0009(3) -1.14874(18) 0.0402(9) Uani 1 1 d . . .
N4 N -2.2407(6) -0.0009(5) -1.4910(2) 0.0748(8) Uani 1 1 d U . .
O16 O -2.4285(8) 1.2243(8) -0.5658(3) 0.143(2) Uani 1 1 d . . .
H3 H -2.4749 1.2861 -0.5831 0.214 Uiso 1 1 d R . .
H4 H -2.4223 1.2317 -0.6076 0.214 Uiso 1 1 d R . .
O17 O -2.5412(8) 1.2939(8) -0.6868(3) 0.143(2) Uani 1 1 d . . .
H5 H -2.4729 1.2422 -0.7035 0.214 Uiso 1 1 d R . .
H6 H -2.4797 1.2872 -0.7174 0.214 Uiso 1 1 d R . .
O18 O -2.4039(7) 1.1851(7) -0.7882(3) 0.125(2) Uani 1 1 d . . .
H7 H -2.3472 1.1236 -0.7957 0.187 Uiso 1 1 d R . .
H8 H -2.4048 1.2290 -0.8242 0.187 Uiso 1 1 d R . .
O19 O -2.2006(6) 0.9958(5) -0.7819(2) 0.1017(18) Uani 1 1 d . . .
H9 H -2.2328 0.9385 -0.7802 0.153 Uiso 1 1 d R . .
H10 H -2.1745 1.0203 -0.7513 0.153 Uiso 1 1 d R . .
O20 O -2.0518(5) 0.7676(5) -0.7872(2) 0.0798(14) Uani 1 1 d . . .
H11 H -2.0249 0.7723 -0.7515 0.120 Uiso 1 1 d R . .
H12 H -1.9928 0.7621 -0.8190 0.120 Uiso 1 1 d R . .
H12A H -2.381(5) 0.853(5) -0.733(3) 0.045(15) Uiso 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 0.0612(4) 0.0551(4) 0.0275(3) -0.0084(2) 0.0053(2) -0.0321(3)
Zn2 0.0689(4) 0.0413(3) 0.0345(3) -0.0074(2) -0.0010(3) -0.0324(3)
Zn3 0.0744(4) 0.0635(4) 0.0289(3) 0.0072(2) -0.0120(3) -0.0470(4)
O1 0.059(2) 0.055(2) 0.0351(17) -0.0067(15) 0.0058(15) -0.0330(19)
O2 0.082(3) 0.056(2) 0.0445(19) -0.0141(16) 0.0161(18) -0.046(2)
O3 0.085(3) 0.062(2) 0.0414(19) 0.0059(17) 0.0004(18) -0.045(2)
O4 0.106(3) 0.087(3) 0.034(2) 0.0035(19) 0.005(2) -0.056(3)
O5 0.115(2) 0.0628(16) 0.0555(17) -0.0096(15) -0.0334(17) -0.0120(12)
O6 0.115(2) 0.0628(16) 0.0555(17) -0.0096(15) -0.0334(17) -0.0120(12)
O7 0.099(3) 0.054(2) 0.057(2) -0.0082(18) -0.030(2) -0.031(2)
O8 0.113(4) 0.072(3) 0.062(3) -0.009(2) -0.020(2) -0.053(3)
O9 0.077(3) 0.071(3) 0.055(2) 0.0041(19) -0.024(2) -0.047(2)
O10 0.139(4) 0.080(3) 0.048(2) 0.004(2) -0.035(3) -0.066(3)
O11 0.075(3) 0.071(3) 0.0374(19) -0.0044(18) -0.0072(18) -0.031(2)
O12 0.125(4) 0.085(3) 0.033(2) 0.000(2) -0.024(2) -0.023(3)
O13 0.094(3) 0.061(2) 0.0334(18) -0.0133(16) 0.0036(19) -0.027(2)
O14 0.069(2) 0.048(2) 0.0375(18) -0.0036(16) 0.0010(17) -0.0165(19)
O15 0.058(2) 0.057(2) 0.0475(19) -0.0126(16) 0.0066(16) -0.0328(19)
C1 0.045(3) 0.039(2) 0.034(2) 0.0000(18) -0.0010(19) -0.021(2)
C2 0.043(2) 0.036(2) 0.033(2) -0.0034(18) 0.0034(18) -0.017(2)
C3 0.050(3) 0.044(3) 0.037(2) -0.008(2) 0.002(2) -0.023(2)
C4 0.048(3) 0.052(3) 0.032(2) -0.005(2) -0.002(2) -0.016(2)
C5 0.049(3) 0.043(3) 0.030(2) -0.0021(18) -0.0018(19) -0.021(2)
C6 0.050(3) 0.040(3) 0.039(2) -0.0018(19) 0.000(2) -0.021(2)
C7 0.044(3) 0.037(2) 0.035(2) 0.0008(18) 0.0035(19) -0.012(2)
C8 0.055(3) 0.050(3) 0.040(3) 0.003(2) 0.003(2) -0.022(3)
C9 0.054(3) 0.049(3) 0.045(3) -0.017(2) -0.007(2) -0.012(3)
C10 0.047(3) 0.047(3) 0.043(3) -0.013(2) -0.010(2) -0.013(2)
C11 0.053(3) 0.051(3) 0.036(2) -0.004(2) -0.013(2) -0.013(3)
C12 0.052(3) 0.046(3) 0.046(3) 0.002(2) -0.011(2) -0.024(3)
C13 0.059(3) 0.056(3) 0.047(3) -0.010(2) -0.006(2) -0.031(3)
C14 0.064(3) 0.065(3) 0.035(2) -0.004(2) -0.009(2) -0.031(3)
C15 0.051(3) 0.049(3) 0.043(3) -0.003(2) -0.014(2) -0.020(2)
C16 0.063(3) 0.048(3) 0.049(3) 0.001(2) -0.022(3) -0.023(3)
C17 0.069(3) 0.059(3) 0.034(2) -0.001(2) -0.008(2) -0.038(3)
C18 0.062(3) 0.065(3) 0.032(2) -0.002(2) -0.004(2) -0.040(3)
C19 0.067(3) 0.068(4) 0.033(2) -0.012(2) -0.003(2) -0.026(3)
C20 0.080(4) 0.068(4) 0.051(3) -0.018(3) -0.010(3) -0.017(4)
C21 0.070(4) 0.068(4) 0.052(3) -0.014(3) -0.006(3) -0.014(3)
C22 0.059(3) 0.049(3) 0.034(2) -0.004(2) -0.007(2) -0.027(3)
C23 0.055(3) 0.055(3) 0.037(2) -0.004(2) -0.004(2) -0.024(3)
C24 0.056(3) 0.048(3) 0.041(3) 0.001(2) -0.008(2) -0.023(3)
C25 0.058(3) 0.049(3) 0.039(2) 0.001(2) -0.011(2) -0.025(3)
C26 0.065(3) 0.051(3) 0.045(3) -0.002(2) -0.012(2) -0.026(3)
C27 0.056(3) 0.056(3) 0.041(3) -0.001(2) -0.006(2) -0.025(3)
C28 0.044(3) 0.043(3) 0.039(2) -0.002(2) -0.004(2) -0.013(2)
C29 0.044(3) 0.042(3) 0.035(2) -0.0037(19) -0.0013(19) -0.013(2)
C30 0.061(3) 0.067(4) 0.042(3) 0.003(2) -0.005(2) -0.037(3)
C31 0.063(3) 0.070(4) 0.040(3) -0.003(2) -0.007(2) -0.038(3)
C32 0.078(4) 0.062(3) 0.045(3) 0.004(2) -0.014(3) -0.041(3)
C33 0.072(4) 0.060(3) 0.039(3) 0.000(2) -0.002(2) -0.034(3)
C34 0.059(3) 0.046(3) 0.036(2) -0.006(2) 0.007(2) -0.033(3)
C35 0.047(3) 0.043(3) 0.034(2) -0.0039(19) 0.0020(19) -0.024(2)
C36 0.056(3) 0.056(3) 0.032(2) -0.002(2) 0.000(2) -0.023(3)
C37 0.057(3) 0.049(3) 0.043(3) 0.002(2) -0.002(2) -0.017(3)
C38 0.053(3) 0.048(3) 0.049(3) -0.003(2) 0.004(2) -0.019(3)
C39 0.043(2) 0.046(3) 0.034(2) -0.0039(19) 0.0024(19) -0.023(2)
C40 0.042(2) 0.041(2) 0.033(2) -0.0080(18) 0.0045(19) -0.016(2)
C41 0.053(3) 0.043(3) 0.043(3) -0.010(2) 0.007(2) -0.024(2)
C42 0.054(3) 0.044(3) 0.046(3) -0.014(2) 0.004(2) -0.026(3)
C43 0.050(3) 0.034(2) 0.041(2) -0.0086(19) 0.001(2) -0.018(2)
C44 0.044(2) 0.036(2) 0.040(2) -0.0086(19) 0.005(2) -0.020(2)
C45 0.040(2) 0.044(3) 0.039(2) -0.0122(19) 0.0064(19) -0.017(2)
C46 0.110(2) 0.0996(19) 0.0412(11) -0.0111(12) 0.0029(12) -0.0772(18)
C47 0.110(2) 0.0996(19) 0.0412(11) -0.0111(12) 0.0029(12) -0.0772(18)
C48 0.110(2) 0.0996(19) 0.0412(11) -0.0111(12) 0.0029(12) -0.0772(18)
C49 0.110(2) 0.0996(19) 0.0412(11) -0.0111(12) 0.0029(12) -0.0772(18)
C50 0.110(2) 0.0996(19) 0.0412(11) -0.0111(12) 0.0029(12) -0.0772(18)
C51 0.090(5) 0.073(4) 0.042(3) -0.009(3) -0.019(3) -0.030(4)
C52 0.050(3) 0.068(4) 0.040(3) -0.007(2) -0.010(2) -0.020(3)
C53 0.059(3) 0.076(4) 0.034(3) 0.002(3) -0.009(2) -0.026(3)
C54 0.055(3) 0.073(4) 0.041(3) -0.007(3) -0.008(2) -0.016(3)
N1 0.054(2) 0.056(3) 0.037(2) -0.0007(18) -0.0062(18) -0.023(2)
N2 0.052(2) 0.045(2) 0.037(2) -0.0062(17) -0.0034(18) -0.016(2)
N3 0.046(2) 0.041(2) 0.036(2) -0.0090(16) 0.0048(17) -0.0177(19)
N4 0.110(2) 0.0996(19) 0.0412(11) -0.0111(12) 0.0029(12) -0.0772(18)
O16 0.155(5) 0.204(6) 0.093(3) 0.039(3) -0.029(3) -0.106(5)
O17 0.155(5) 0.204(6) 0.093(3) 0.039(3) -0.029(3) -0.106(5)
O18 0.141(6) 0.140(6) 0.086(4) -0.016(4) -0.026(4) -0.015(5)
O19 0.142(5) 0.115(5) 0.055(3) -0.013(3) -0.005(3) -0.046(4)
O20 0.106(4) 0.102(4) 0.046(2) -0.008(2) -0.002(2) -0.056(3)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O15 1.895(3) . ?
Zn1 O1 1.970(3) . ?
Zn1 O14 1.985(4) . ?
Zn1 N2 2.039(4) 1_454 ?
Zn1 Zn2 3.1365(12) . ?
Zn2 O15 1.924(4) . ?
Zn2 O7 1.941(4) . ?
Zn2 O2 1.958(3) . ?
Zn2 O6 1.966(5) . ?
Zn3 O9 1.955(3) . ?
Zn3 O3 1.966(3) 1_665 ?
Zn3 O11 1.992(5) . ?
Zn3 N4 2.066(5) 1_566 ?
O1 C1 1.263(6) . ?
O2 C1 1.242(5) . ?
O3 C8 1.265(6) . ?
O3 Zn3 1.966(3) 1_445 ?
O4 C8 1.225(6) . ?
O5 C51 1.234(7) . ?
O6 C51 1.289(7) . ?
O7 C9 1.272(7) . ?
O8 C9 1.225(7) . ?
O9 C16 1.255(6) . ?
O10 C16 1.230(6) . ?
O11 C17 1.251(7) . ?
O12 C17 1.230(6) . ?
O13 C34 1.239(6) . ?
O14 C34 1.275(6) . ?
C1 C2 1.498(5) . ?
C2 C5 1.386(6) . ?
C2 C3 1.393(6) . ?
C3 C4 1.381(6) . ?
C4 C7 1.391(7) . ?
C5 C6 1.389(6) . ?
C6 C7 1.380(7) . ?
C7 C8 1.511(6) . ?
C9 C10 1.500(6) . ?
C10 C11 1.384(7) . ?
C10 C13 1.390(7) . ?
C11 C12 1.381(7) . ?
C12 C15 1.380(7) . ?
C13 C14 1.370(7) . ?
C14 C15 1.394(7) . ?
C15 C16 1.513(7) . ?
C17 C18 1.519(8) . ?
C18 C19 1.392(8) . ?
C18 C22 1.397(7) . ?
C19 C20 1.361(9) . ?
C20 C21 1.373(8) . ?
C21 C23 1.379(8) . ?
C22 C23 1.365(8) . ?
C23 N1 1.465(6) . ?
C24 N1 1.345(6) . ?
C24 C25 1.372(7) . ?
C25 C28 1.392(6) . ?
C26 N1 1.344(6) . ?
C26 C27 1.361(7) . ?
C27 C28 1.385(7) . ?
C28 C29 1.495(7) . ?
C29 C30 1.369(7) . ?
C29 C32 1.394(7) . ?
C30 C31 1.366(7) . ?
C31 N2 1.331(6) . ?
C32 C33 1.367(7) . ?
C33 N2 1.338(7) . ?
C34 C35 1.488(7) . ?
C35 C39 1.386(6) . ?
C35 C36 1.397(7) . ?
C36 C37 1.370(8) . ?
C37 C38 1.382(7) . ?
C38 C40 1.394(7) . ?
C39 C40 1.364(7) . ?
C40 N3 1.459(6) . ?
C41 N3 1.351(6) . ?
C41 C42 1.367(7) . ?
C42 C45 1.388(6) . ?
C43 N3 1.347(6) . ?
C43 C44 1.367(6) . ?
C44 C45 1.396(6) . ?
C45 C46 1.486(7) . ?
C46 C47 1.330(8) . ?
C46 C49 1.342(8) . ?
C47 C48 1.375(8) . ?
C48 N4 1.294(7) . ?
C49 C50 1.385(8) . ?
C50 N4 1.291(7) . ?
C51 C52 1.492(9) . ?
C52 C54 1.385(8) . ?
C52 C53 1.387(8) . ?
C53 C54 1.370(9) 2_/73 ?
C54 C53 1.370(9) 2_/73 ?
N2 Zn1 2.039(4) 1_656 ?
N4 Zn3 2.066(5) 1_544 ?

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
O15 Zn1 O1 112.33(14) . . ?
O15 Zn1 O14 108.27(17) . . ?
O1 Zn1 O14 106.76(15) . . ?
O15 Zn1 N2 120.63(16) . 1_454 ?
O1 Zn1 N2 113.45(15) . 1_454 ?
O14 Zn1 N2 92.46(17) . 1_454 ?
O15 Zn1 Zn2 35.08(11) . . ?
O1 Zn1 Zn2 81.06(10) . . ?
O14 Zn1 Zn2 135.30(12) . . ?
N2 Zn1 Zn2 125.48(12) 1_454 . ?
O15 Zn2 O7 111.15(18) . . ?
O15 Zn2 O2 101.98(15) . . ?
O7 Zn2 O2 123.81(17) . . ?
O15 Zn2 O6 120.08(18) . . ?
O7 Zn2 O6 97.12(19) . . ?
O2 Zn2 O6 103.9(2) . . ?
O15 Zn2 Zn1 34.49(10) . . ?
O7 Zn2 Zn1 143.58(15) . . ?
O2 Zn2 Zn1 72.05(11) . . ?
O6 Zn2 Zn1 111.18(13) . . ?
O9 Zn3 O3 97.82(16) . 1_665 ?
O9 Zn3 O11 108.59(18) . . ?
O3 Zn3 O11 108.97(18) 1_665 . ?
O9 Zn3 N4 119.60(19) . 1_566 ?
O3 Zn3 N4 129.93(18) 1_665 1_566 ?
O11 Zn3 N4 90.4(2) . 1_566 ?
C1 O1 Zn1 122.5(3) . . ?
C1 O2 Zn2 136.7(3) . . ?
C8 O3 Zn3 114.3(3) . 1_445 ?
C51 O6 Zn2 115.0(4) . . ?
C9 O7 Zn2 118.6(3) . . ?
C16 O9 Zn3 121.9(3) . . ?
C17 O11 Zn3 125.6(4) . . ?
C34 O14 Zn1 120.9(3) . . ?
Zn1 O15 Zn2 110.43(17) . . ?
O2 C1 O1 126.1(4) . . ?
O2 C1 C2 115.6(4) . . ?
O1 C1 C2 118.2(4) . . ?
C5 C2 C3 119.6(4) . . ?
C5 C2 C1 122.4(4) . . ?
C3 C2 C1 117.9(4) . . ?
C4 C3 C2 120.3(4) . . ?
C3 C4 C7 120.0(4) . . ?
C2 C5 C6 119.9(4) . . ?
C7 C6 C5 120.5(4) . . ?
C6 C7 C4 119.8(4) . . ?
C6 C7 C8 123.2(4) . . ?
C4 C7 C8 117.0(4) . . ?
O4 C8 O3 123.4(4) . . ?
O4 C8 C7 119.2(4) . . ?
O3 C8 C7 117.4(4) . . ?
O8 C9 O7 124.3(5) . . ?
O8 C9 C10 121.2(5) . . ?
O7 C9 C10 114.4(5) . . ?
C11 C10 C13 118.9(4) . . ?
C11 C10 C9 122.2(5) . . ?
C13 C10 C9 118.9(4) . . ?
C10 C11 C12 120.7(5) . . ?
C11 C12 C15 120.0(5) . . ?
C14 C13 C10 120.6(5) . . ?
C13 C14 C15 120.2(5) . . ?
C12 C15 C14 119.5(4) . . ?
C12 C15 C16 121.3(4) . . ?
C14 C15 C16 119.1(4) . . ?
O10 C16 O9 124.4(5) . . ?
O10 C16 C15 118.6(4) . . ?
O9 C16 C15 117.0(4) . . ?
O12 C17 O11 126.3(6) . . ?
O12 C17 C18 117.2(5) . . ?
O11 C17 C18 116.5(4) . . ?
C19 C18 C22 119.0(5) . . ?
C19 C18 C17 120.7(4) . . ?
C22 C18 C17 120.3(5) . . ?
C20 C19 C18 120.8(5) . . ?
C19 C20 C21 120.8(6) . . ?
C23 C21 C20 118.3(6) . . ?
C23 C22 C18 118.5(5) . . ?
C21 C23 C22 122.6(5) . . ?
C21 C23 N1 118.5(5) . . ?
C22 C23 N1 118.9(5) . . ?
N1 C24 C25 120.5(4) . . ?
C24 C25 C28 120.2(4) . . ?
N1 C26 C27 121.5(5) . . ?
C26 C27 C28 120.1(5) . . ?
C27 C28 C25 117.7(4) . . ?
C27 C28 C29 121.0(4) . . ?
C25 C28 C29 121.4(4) . . ?
C30 C29 C32 117.0(4) . . ?
C30 C29 C28 122.3(4) . . ?
C32 C29 C28 120.6(4) . . ?
C31 C30 C29 120.3(4) . . ?
N2 C31 C30 123.3(5) . . ?
C33 C32 C29 118.7(5) . . ?
N2 C33 C32 124.0(4) . . ?
O13 C34 O14 123.3(5) . . ?
O13 C34 C35 120.5(5) . . ?
O14 C34 C35 116.1(4) . . ?
C39 C35 C36 118.6(5) . . ?
C39 C35 C34 119.9(4) . . ?
C36 C35 C34 121.5(4) . . ?
C37 C36 C35 121.2(5) . . ?
C36 C37 C38 120.6(5) . . ?
C37 C38 C40 117.6(5) . . ?
C40 C39 C35 119.4(4) . . ?
C39 C40 C38 122.6(4) . . ?
C39 C40 N3 118.1(4) . . ?
C38 C40 N3 119.2(4) . . ?
N3 C41 C42 120.7(4) . . ?
C41 C42 C45 120.0(4) . . ?
N3 C43 C44 120.7(4) . . ?
C43 C44 C45 119.9(4) . . ?
C44 C45 C42 118.2(4) . . ?
C44 C45 C46 121.5(4) . . ?
C42 C45 C46 120.3(4) . . ?
C47 C46 C49 116.4(5) . . ?
C47 C46 C45 121.8(5) . . ?
C49 C46 C45 121.7(5) . . ?
C46 C47 C48 120.6(5) . . ?
N4 C48 C47 124.0(5) . . ?
C46 C49 C50 118.8(5) . . ?
N4 C50 C49 125.0(5) . . ?
O5 C51 O6 122.2(6) . . ?
O5 C51 C52 121.5(5) . . ?
O6 C51 C52 116.3(5) . . ?
C54 C52 C53 118.9(6) . . ?
C54 C52 C51 119.5(6) . . ?
C53 C52 C51 121.5(5) . . ?
C54 C53 C52 120.4(5) 2_/73 . ?
C53 C54 C52 120.6(6) 2_/73 . ?
C26 N1 C24 120.0(4) . . ?
C26 N1 C23 119.2(4) . . ?
C24 N1 C23 120.8(4) . . ?
C33 N2 C31 116.3(4) . . ?
C33 N2 Zn1 123.3(3) . 1_656 ?
C31 N2 Zn1 119.4(3) . 1_656 ?
C43 N3 C41 120.5(4) . . ?
C43 N3 C40 119.4(4) . . ?
C41 N3 C40 120.0(4) . . ?
C50 N4 C48 114.8(5) . . ?
C50 N4 Zn3 121.3(4) . 1_544 ?
C48 N4 Zn3 122.9(4) . 1_544 ?

_diffrn_measured_fraction_theta_max 0.965
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_full 0.965
_refine_diff_density_max         1.658
_refine_diff_density_min         -1.688
_refine_diff_density_rms         0.115