# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                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.
#
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#  fide research purposes only. It may contain copyright material
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data_bo1293

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            complex1
_chemical_melting_point          ?
_chemical_formula_moiety         'C65 H67 N11 O22 Zn4'
_chemical_formula_sum            'C65 H67 N11 O22 Zn4'
_chemical_formula_weight         1615.86

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           Tetragonal
_symmetry_space_group_name_H-M   P-4
_symmetry_space_group_name_Hall  -P4

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

_cell_length_a                   14.789(2)
_cell_length_b                   14.789(2)
_cell_length_c                   17.044(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3727.9(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9268
_cell_measurement_theta_min      3.0029
_cell_measurement_theta_max      27.4898

_exptl_crystal_description       Chunk
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.1570
_exptl_crystal_size_mid          0.1550
_exptl_crystal_size_min          0.0990
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1658
_exptl_absorpt_coefficient_mu    1.350
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8828
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(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 0
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            29857
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_sigmaI/netI    0.0623
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         27.47
_reflns_number_total             8519
_reflns_number_gt                6510
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_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^)+(0.1003P)^2^+0.8212P] 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   0.483(18)
_refine_ls_number_reflns         8519
_refine_ls_number_parameters     488
_refine_ls_number_restraints     305
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0641
_refine_ls_wR_factor_ref         0.1828
_refine_ls_wR_factor_gt          0.1685
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.097
_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 0.38216(5) 0.54920(5) 0.43928(4) 0.03553(18) Uani 1 1 d . . .
N1 N 0.3799(4) 0.5208(3) 0.3196(2) 0.0295(9) Uani 1 1 d U . .
O1 O 0.4302(3) 0.4225(3) 0.4484(2) 0.0345(9) Uani 1 1 d U . .
C1 C 0.3641(5) 0.1959(4) 0.3155(4) 0.0464(16) Uani 1 1 d U . .
H1 H 0.3482 0.1448 0.2869 0.056 Uiso 1 1 calc R . .
Zn2 Zn 0.12440(5) 0.98233(5) 0.06570(4) 0.03872(19) Uani 1 1 d . . .
O2 O 0.2595(3) 0.5584(3) 0.4863(2) 0.0416(10) Uani 1 1 d U . .
C2 C 0.3617(5) 0.2795(4) 0.2815(4) 0.0369(13) Uani 1 1 d U . .
H2A H 0.3465 0.2846 0.2287 0.044 Uiso 1 1 calc R . .
N2 N 0.1234(4) 1.0256(4) 0.1826(3) 0.0460(13) Uani 1 1 d U . .
O3 O 0.3884(3) 0.6776(3) 0.3881(2) 0.0384(10) Uani 1 1 d U . .
C3 C 0.4078(5) 0.3505(4) 0.4030(3) 0.0336(13) Uani 1 1 d U . .
N3 N 0.3701(4) 0.2516(4) 0.0395(3) 0.0407(12) Uani 1 1 d U . .
O4 O 0.3589(4) 1.0049(3) 0.1511(3) 0.0581(14) Uani 1 1 d U . .
H4A H 0.3255 1.0008 0.1129 0.087 Uiso 1 1 calc R . .
C4 C 0.3817(4) 0.3581(4) 0.3244(3) 0.0323(12) Uani 1 1 d U . .
N4 N 0.1048(7) 0.2988(8) 0.4594(6) 0.046(3) Uani 0.50 1 d PDU B .
O5 O 0.0620(3) 1.1013(3) 0.0442(2) 0.0360(9) Uani 1 1 d U . .
C5 C 0.3762(4) 0.4431(4) 0.2840(3) 0.0315(12) Uani 1 1 d U . .
H5A H 0.3697 0.4426 0.2297 0.038 Uiso 1 1 calc R . .
O6 O 0.2518(3) 0.9819(3) 0.0314(3) 0.0415(10) Uani 1 1 d U . .
N6 N 0.3756(4) 0.5984(3) 0.2739(3) 0.0354(11) Uani 1 1 d U . .
H6A H 0.3695 0.5967 0.2238 0.042 Uiso 1 1 calc R . .
C7 C 0.3817(4) 0.6772(4) 0.3146(4) 0.0341(12) Uani 1 1 d U . .
O7 O 0.1149(3) 0.8636(3) 0.1293(3) 0.0455(11) Uani 1 1 d U . .
N7 N 0.1312(4) 0.9554(5) 0.2327(3) 0.0509(14) Uani 1 1 d U . .
H21A H 0.1408 0.9633 0.2820 0.061 Uiso 1 1 calc R . .
C8 C 0.3772(4) 0.7611(4) 0.2681(4) 0.0332(12) Uani 1 1 d U . .
O8 O 0.1359(4) 0.5558(4) 0.3838(4) 0.078(2) Uani 1 1 d U . .
H8A H 0.1760 0.5580 0.4169 0.116 Uiso 1 1 calc R . .
C9 C 0.3457(4) 0.7638(4) 0.1919(3) 0.0315(12) Uani 1 1 d U . .
H9A H 0.3290 0.7106 0.1667 0.038 Uiso 1 1 calc R . .
O9 O 0.4060(4) 0.3898(3) 0.0872(3) 0.0538(13) Uani 1 1 d U . .
C10 C 0.3388(4) 0.8456(4) 0.1530(4) 0.0337(12) Uani 1 1 d U . .
H10A H 0.3156 0.8467 0.1024 0.040 Uiso 1 1 calc R . .
O10 O 0.4061(4) 0.5740(3) 0.1130(3) 0.0515(13) Uani 1 1 d . . .
H10G H 0.4287 0.5215 0.1178 0.062 Uiso 1 1 d R . .
H10H H 0.4492 0.6103 0.1032 0.062 Uiso 1 1 d R . .
C11 C 0.3651(5) 0.9240(5) 0.1867(4) 0.0423(14) Uani 1 1 d U . .
O11 O 0.0919(9) -0.0048(9) 0.3914(5) 0.071(3) Uani 0.50 1 d PU . .
H11B H 0.1142 0.0479 0.3950 0.085 Uiso 0.50 1 d PR . .
H11A H 0.0345 -0.0023 0.3907 0.085 Uiso 0.50 1 d PR . .
C12 C 0.3967(5) 0.9232(5) 0.2641(5) 0.0567(18) Uani 1 1 d U . .
H12A H 0.4140 0.9767 0.2885 0.068 Uiso 1 1 calc R . .
C13 C 0.4018(5) 0.8414(4) 0.3039(5) 0.0507(17) Uani 1 1 d U . .
H13A H 0.4223 0.8405 0.3555 0.061 Uiso 1 1 calc R . .
C14 C 0.2637(4) 0.5867(4) 0.5617(4) 0.0378(12) Uani 1 1 d U . .
C15 C 0.1883(5) 0.6089(5) 0.6052(4) 0.0466(16) Uani 1 1 d U . .
H15 H 0.1314 0.6061 0.5820 0.056 Uiso 1 1 calc R . .
C16 C 0.1183(5) 1.3503(6) 0.1458(5) 0.0571(19) Uani 1 1 d U . .
H16 H 0.1323 1.4068 0.1664 0.069 Uiso 1 1 calc R . .
C17 C 0.1365(5) 1.2724(6) 0.1890(5) 0.0555(18) Uani 1 1 d U . .
H17A H 0.1618 1.2775 0.2387 0.067 Uiso 1 1 calc R . .
C18 C 0.0797(4) 1.1788(4) 0.0799(4) 0.0357(13) Uani 1 1 d U . .
C19 C 0.1167(5) 1.1845(5) 0.1579(4) 0.0459(15) Uani 1 1 d U . .
C20 C 0.1299(5) 1.1056(6) 0.2066(4) 0.0485(16) Uani 1 1 d U . .
H20A H 0.1443 1.1147 0.2591 0.058 Uiso 1 1 calc R . .
C22 C 0.1230(5) 0.8728(6) 0.2013(4) 0.0462(15) Uani 1 1 d U . .
C23 C 0.1244(4) 0.7928(6) 0.2531(4) 0.0465(15) Uani 1 1 d U . .
C24 C 0.1617(5) 0.7947(6) 0.3291(4) 0.0503(16) Uani 1 1 d U . .
H24A H 0.1844 0.8486 0.3491 0.060 Uiso 1 1 calc R . .
C25 C 0.1651(5) 0.7175(6) 0.3739(4) 0.0573(18) Uani 1 1 d U . .
H25A H 0.1887 0.7199 0.4244 0.069 Uiso 1 1 calc R . .
C26 C 0.1331(6) 0.6349(6) 0.3440(5) 0.0582(18) Uani 1 1 d U . .
C27 C 0.0966(6) 0.6317(6) 0.2664(5) 0.0612(19) Uani 1 1 d U . .
H27A H 0.0756 0.5776 0.2454 0.073 Uiso 1 1 calc R . .
C28 C 0.0933(5) 0.7112(6) 0.2230(5) 0.0540(17) Uani 1 1 d U . .
H28A H 0.0696 0.7098 0.1725 0.065 Uiso 1 1 calc R . .
C29 C 0.2597(5) 0.9417(4) -0.0392(4) 0.0395(14) Uani 1 1 d U . .
C30 C 0.3433(5) 0.9207(4) -0.0718(4) 0.0464(15) Uani 1 1 d U . .
H30 H 0.3957 0.9329 -0.0435 0.056 Uiso 1 1 calc R . .
C31 C 0.3559(5) 0.3386(4) 0.0505(4) 0.0424(15) Uani 1 1 d U . .
H31A H 0.3037 0.3633 0.0288 0.051 Uiso 1 1 calc R . .
C32 C 0.4510(5) 0.2079(5) 0.0717(6) 0.061(2) Uani 1 1 d U . .
H32A H 0.4845 0.2508 0.1024 0.091 Uiso 1 1 calc R . .
H32B H 0.4881 0.1863 0.0295 0.091 Uiso 1 1 calc R . .
H32C H 0.4333 0.1579 0.1043 0.091 Uiso 1 1 calc R . .
C33 C 0.3096(6) 0.1970(6) -0.0092(6) 0.066(2) Uani 1 1 d U . .
H33A H 0.2589 0.2331 -0.0253 0.098 Uiso 1 1 calc R . .
H33B H 0.2885 0.1460 0.0205 0.098 Uiso 1 1 calc R . .
H33C H 0.3417 0.1761 -0.0547 0.098 Uiso 1 1 calc R . .
C36 C 0.1774(10) 0.3421(11) 0.4343(10) 0.068(4) Uani 0.50 1 d PDU . .
H36A H 0.1702 0.4058 0.4430 0.102 Uiso 0.50 1 calc PR . .
H36B H 0.1854 0.3310 0.3792 0.102 Uiso 0.50 1 calc PR . .
H36C H 0.2296 0.3209 0.4623 0.102 Uiso 0.50 1 calc PR . .
C100 C 0.0851(13) 0.2116(10) 0.4405(11) 0.079(4) Uani 0.50 1 d PDU . .
H100 H 0.0359 0.1994 0.4083 0.095 Uiso 0.50 1 calc PR A 1
C101 C 0.0393(13) 0.3367(15) 0.5101(13) 0.100(6) Uani 0.50 1 d PDU . .
H10C H 0.0464 0.4012 0.5115 0.151 Uiso 0.50 1 calc PR B .
H10D H 0.0471 0.3126 0.5620 0.151 Uiso 0.50 1 calc PR . .
H10E H -0.0201 0.3220 0.4913 0.151 Uiso 0.50 1 calc PR . .
O102 O 0.1282(14) 0.1531(15) 0.4636(13) 0.139(6) Uani 0.50 1 d PDU B 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 0.0483(4) 0.0371(3) 0.0211(3) -0.0019(3) -0.0049(3) 0.0038(3)
N1 0.041(3) 0.028(2) 0.019(2) 0.0004(17) -0.0076(19) -0.001(2)
O1 0.050(2) 0.031(2) 0.0226(19) 0.0029(16) -0.0025(18) -0.0017(18)
C1 0.064(4) 0.029(3) 0.046(4) -0.002(3) -0.004(3) -0.006(3)
Zn2 0.0383(4) 0.0463(4) 0.0315(3) -0.0015(3) 0.0009(3) 0.0060(3)
O2 0.044(3) 0.055(3) 0.026(2) -0.0014(19) -0.0100(18) 0.007(2)
C2 0.046(3) 0.037(3) 0.028(3) 0.001(2) -0.004(2) -0.001(3)
N2 0.048(3) 0.055(3) 0.035(3) 0.001(2) -0.004(2) 0.014(3)
O3 0.051(3) 0.036(2) 0.029(2) -0.0030(17) -0.0094(19) 0.007(2)
C3 0.050(3) 0.023(3) 0.028(3) 0.001(2) 0.002(2) -0.008(2)
N3 0.040(3) 0.032(3) 0.050(3) -0.004(2) -0.002(2) 0.000(2)
O4 0.055(3) 0.033(3) 0.086(4) 0.016(2) -0.030(3) -0.009(2)
C4 0.037(3) 0.037(3) 0.023(2) 0.000(2) -0.002(2) -0.004(2)
N4 0.030(5) 0.071(6) 0.038(5) -0.010(5) 0.007(4) -0.011(5)
O5 0.039(2) 0.037(2) 0.032(2) -0.0043(17) -0.0029(17) 0.0002(18)
C5 0.042(3) 0.032(3) 0.021(3) -0.003(2) -0.001(2) -0.003(2)
O6 0.040(2) 0.040(2) 0.044(2) 0.0032(19) 0.0000(19) 0.002(2)
N6 0.049(3) 0.030(2) 0.028(2) 0.0025(19) -0.001(2) 0.003(2)
C7 0.038(3) 0.031(3) 0.033(3) -0.004(2) -0.003(2) 0.004(2)
O7 0.040(2) 0.059(3) 0.037(2) 0.006(2) -0.002(2) -0.003(2)
N7 0.051(3) 0.073(4) 0.029(2) 0.004(3) -0.005(2) 0.013(3)
C8 0.035(3) 0.030(3) 0.035(3) 0.001(2) -0.005(2) 0.002(2)
O8 0.084(4) 0.075(4) 0.073(4) 0.028(3) -0.046(3) -0.019(3)
C9 0.035(3) 0.030(3) 0.030(3) -0.001(2) -0.001(2) 0.000(2)
O9 0.077(4) 0.037(3) 0.048(3) -0.005(2) -0.011(2) -0.010(2)
C10 0.032(3) 0.037(3) 0.033(3) 0.007(2) -0.002(2) -0.001(2)
O10 0.081(4) 0.034(2) 0.039(2) 0.002(2) 0.008(2) 0.005(2)
C11 0.036(3) 0.031(3) 0.059(4) 0.011(3) -0.014(3) 0.001(2)
O11 0.096(7) 0.094(7) 0.023(4) -0.013(5) 0.002(5) 0.049(6)
C12 0.064(4) 0.032(3) 0.074(4) 0.001(3) -0.032(4) -0.005(3)
C13 0.057(4) 0.027(3) 0.069(4) -0.006(3) -0.033(3) 0.002(3)
C14 0.035(3) 0.050(3) 0.029(3) -0.003(3) -0.007(3) 0.002(2)
C15 0.032(3) 0.063(4) 0.044(4) -0.004(3) -0.001(3) 0.006(3)
C16 0.046(4) 0.053(4) 0.072(5) -0.021(4) 0.002(4) -0.013(3)
C17 0.042(3) 0.068(4) 0.056(4) -0.026(3) -0.006(3) 0.001(3)
C18 0.031(3) 0.035(3) 0.041(3) -0.010(2) 0.003(2) -0.001(2)
C19 0.038(3) 0.056(4) 0.043(3) -0.018(3) -0.001(3) 0.003(3)
C20 0.048(4) 0.063(4) 0.035(3) -0.008(3) -0.009(3) 0.011(3)
C22 0.034(3) 0.068(4) 0.037(3) 0.007(3) -0.002(3) 0.007(3)
C23 0.029(3) 0.069(4) 0.041(3) 0.012(3) -0.004(2) 0.006(3)
C24 0.047(4) 0.061(4) 0.043(4) 0.015(3) -0.005(3) 0.004(3)
C25 0.047(4) 0.080(5) 0.046(4) 0.017(3) -0.014(3) -0.001(4)
C26 0.051(4) 0.069(4) 0.055(4) 0.020(3) -0.020(3) -0.006(3)
C27 0.056(4) 0.072(4) 0.056(4) 0.019(4) -0.028(3) -0.011(4)
C28 0.043(4) 0.070(4) 0.049(4) 0.015(3) -0.012(3) 0.001(3)
C29 0.045(3) 0.030(3) 0.044(3) 0.007(2) 0.005(3) 0.003(3)
C30 0.043(3) 0.039(3) 0.057(4) 0.005(3) 0.005(3) 0.013(3)
C31 0.051(3) 0.037(3) 0.039(3) 0.008(3) 0.003(3) 0.007(3)
C32 0.039(4) 0.036(3) 0.106(6) -0.009(4) -0.012(4) -0.006(3)
C33 0.062(5) 0.051(5) 0.083(6) -0.006(4) -0.017(4) -0.009(4)
C36 0.070(9) 0.068(9) 0.067(9) -0.002(9) -0.022(8) -0.028(8)
C100 0.086(7) 0.093(7) 0.060(6) 0.001(6) 0.009(6) -0.007(6)
C101 0.081(9) 0.118(10) 0.102(9) -0.017(8) -0.013(8) 0.010(8)
O102 0.131(9) 0.140(9) 0.144(9) -0.014(8) -0.020(8) 0.026(8)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2 1.988(5) . ?
Zn1 O1 2.010(4) . ?
Zn1 O1 2.028(4) 3_566 ?
Zn1 N1 2.083(4) . ?
Zn1 O3 2.092(4) . ?
N1 C5 1.300(7) . ?
N1 N6 1.388(6) . ?
O1 C3 1.358(7) . ?
O1 Zn1 2.028(4) 4_656 ?
C1 C2 1.366(9) . ?
C1 C15 1.415(10) 4_656 ?
C1 H1 0.9300 . ?
Zn2 O6 1.973(5) . ?
Zn2 O5 2.013(4) 3_465 ?
Zn2 O5 2.020(4) . ?
Zn2 O7 2.068(5) . ?
Zn2 N2 2.093(6) . ?
O2 C14 1.353(8) . ?
C2 C4 1.404(9) . ?
C2 H2A 0.9300 . ?
N2 C20 1.256(10) . ?
N2 N7 1.350(8) . ?
O3 C7 1.258(7) . ?
C3 C4 1.398(8) . ?
C3 C14 1.421(8) 4_656 ?
N3 C31 1.317(8) . ?
N3 C33 1.463(9) . ?
N3 C32 1.466(9) . ?
O4 C11 1.345(8) . ?
O4 H4A 0.8200 . ?
C4 C5 1.437(8) . ?
N4 C36 1.321(16) . ?
N4 C100 1.361(14) . ?
N4 C101 1.414(18) . ?
O5 C18 1.324(7) . ?
O5 Zn2 2.013(4) 4_665 ?
C5 H5A 0.9300 . ?
O6 C29 1.347(8) . ?
N6 C7 1.359(8) . ?
N6 H6A 0.8600 . ?
C7 C8 1.473(8) . ?
O7 C22 1.240(8) . ?
N7 C22 1.340(10) . ?
N7 H21A 0.8600 . ?
C8 C9 1.380(8) . ?
C8 C13 1.383(9) . ?
O8 C26 1.353(9) . ?
O8 H8A 0.8200 . ?
C9 C10 1.384(8) . ?
C9 H9A 0.9300 . ?
O9 C31 1.230(8) . ?
C10 C11 1.350(9) . ?
C10 H10A 0.9300 . ?
O10 H10G 0.8499 . ?
O10 H10H 0.8501 . ?
C11 C12 1.399(10) . ?
O11 H11B 0.8500 . ?
O11 H11A 0.8500 . ?
C12 C13 1.390(10) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 C15 1.379(9) . ?
C14 C3 1.421(8) 3_566 ?
C15 C1 1.415(10) 3_566 ?
C15 H15 0.9300 . ?
C16 C30 1.390(11) 4_665 ?
C16 C17 1.393(12) . ?
C16 H16 0.9300 . ?
C17 C19 1.434(10) . ?
C17 H17A 0.9300 . ?
C18 C29 1.419(9) 4_665 ?
C18 C19 1.441(9) . ?
C19 C20 1.445(11) . ?
C20 H20A 0.9300 . ?
C22 C23 1.476(10) . ?
C23 C28 1.390(12) . ?
C23 C24 1.408(10) . ?
C24 C25 1.375(10) . ?
C24 H24A 0.9300 . ?
C25 C26 1.405(12) . ?
C25 H25A 0.9300 . ?
C26 C27 1.428(10) . ?
C27 C28 1.390(11) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
C29 C30 1.391(9) . ?
C29 C18 1.419(9) 3_465 ?
C30 C16 1.390(11) 3_465 ?
C30 H30 0.9300 . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C100 O102 1.145(16) . ?
C100 H100 0.9300 . ?
C101 H10C 0.9600 . ?
C101 H10D 0.9600 . ?
C101 H10E 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zn1 O1 110.79(19) . . ?
O2 Zn1 O1 83.00(16) . 3_566 ?
O1 Zn1 O1 87.85(19) . 3_566 ?
O2 Zn1 N1 113.15(19) . . ?
O1 Zn1 N1 83.92(17) . . ?
O1 Zn1 N1 163.63(19) 3_566 . ?
O2 Zn1 O3 98.41(19) . . ?
O1 Zn1 O3 149.67(17) . . ?
O1 Zn1 O3 104.13(17) 3_566 . ?
N1 Zn1 O3 77.03(17) . . ?
C5 N1 N6 117.9(4) . . ?
C5 N1 Zn1 129.4(4) . . ?
N6 N1 Zn1 112.5(3) . . ?
C3 O1 Zn1 126.9(4) . . ?
C3 O1 Zn1 110.1(3) . 4_656 ?
Zn1 O1 Zn1 113.62(19) . 4_656 ?
C2 C1 C15 119.0(6) . 4_656 ?
C2 C1 H1 120.5 . . ?
C15 C1 H1 120.5 4_656 . ?
O6 Zn2 O5 83.42(18) . 3_465 ?
O6 Zn2 O5 112.66(18) . . ?
O5 Zn2 O5 92.10(18) 3_465 . ?
O6 Zn2 O7 102.58(19) . . ?
O5 Zn2 O7 101.54(18) 3_465 . ?
O5 Zn2 O7 143.44(19) . . ?
O6 Zn2 N2 106.9(2) . . ?
O5 Zn2 N2 169.7(2) 3_465 . ?
O5 Zn2 N2 84.45(19) . . ?
O7 Zn2 N2 76.1(2) . . ?
C14 O2 Zn1 111.2(4) . . ?
C1 C2 C4 121.4(6) . . ?
C1 C2 H2A 119.3 . . ?
C4 C2 H2A 119.3 . . ?
C20 N2 N7 120.8(6) . . ?
C20 N2 Zn2 126.7(5) . . ?
N7 N2 Zn2 111.5(4) . . ?
C7 O3 Zn1 114.0(4) . . ?
O1 C3 C4 123.4(5) . . ?
O1 C3 C14 116.9(5) . 4_656 ?
C4 C3 C14 119.6(5) . 4_656 ?
C31 N3 C33 121.4(6) . . ?
C31 N3 C32 120.6(6) . . ?
C33 N3 C32 117.9(6) . . ?
C11 O4 H4A 109.5 . . ?
C3 C4 C2 119.4(6) . . ?
C3 C4 C5 123.0(5) . . ?
C2 C4 C5 117.5(5) . . ?
C36 N4 C100 123.8(13) . . ?
C36 N4 C101 124.3(13) . . ?
C100 N4 C101 111.9(12) . . ?
C18 O5 Zn2 110.2(4) . 4_665 ?
C18 O5 Zn2 125.4(4) . . ?
Zn2 O5 Zn2 117.7(2) 4_665 . ?
N1 C5 C4 123.2(5) . . ?
N1 C5 H5A 118.4 . . ?
C4 C5 H5A 118.4 . . ?
C29 O6 Zn2 110.4(4) . . ?
C7 N6 N1 114.9(5) . . ?
C7 N6 H6A 122.6 . . ?
N1 N6 H6A 122.6 . . ?
O3 C7 N6 121.2(6) . . ?
O3 C7 C8 122.4(5) . . ?
N6 C7 C8 116.4(5) . . ?
C22 O7 Zn2 114.8(5) . . ?
C22 N7 N2 116.1(6) . . ?
C22 N7 H21A 121.9 . . ?
N2 N7 H21A 121.9 . . ?
C9 C8 C13 118.6(6) . . ?
C9 C8 C7 123.1(6) . . ?
C13 C8 C7 118.3(6) . . ?
C26 O8 H8A 109.5 . . ?
C8 C9 C10 120.0(6) . . ?
C8 C9 H9A 120.0 . . ?
C10 C9 H9A 120.0 . . ?
C11 C10 C9 121.8(6) . . ?
C11 C10 H10A 119.1 . . ?
C9 C10 H10A 119.1 . . ?
H10G O10 H10H 107.4 . . ?
O4 C11 C10 123.5(6) . . ?
O4 C11 C12 117.1(6) . . ?
C10 C11 C12 119.3(6) . . ?
H11B O11 H11A 110.4 . . ?
C13 C12 C11 119.0(7) . . ?
C13 C12 H12A 120.5 . . ?
C11 C12 H12A 120.5 . . ?
C8 C13 C12 121.2(7) . . ?
C8 C13 H13A 119.4 . . ?
C12 C13 H13A 119.4 . . ?
O2 C14 C15 123.2(6) . . ?
O2 C14 C3 117.5(5) . 3_566 ?
C15 C14 C3 119.3(6) . 3_566 ?
C14 C15 C1 121.1(6) . 3_566 ?
C14 C15 H15 119.5 . . ?
C1 C15 H15 119.5 3_566 . ?
C30 C16 C17 119.9(7) 4_665 . ?
C30 C16 H16 120.1 4_665 . ?
C17 C16 H16 120.1 . . ?
C16 C17 C19 121.0(7) . . ?
C16 C17 H17A 119.5 . . ?
C19 C17 H17A 119.5 . . ?
O5 C18 C29 117.5(6) . 4_665 ?
O5 C18 C19 123.4(6) . . ?
C29 C18 C19 119.1(6) 4_665 . ?
C17 C19 C18 118.1(7) . . ?
C17 C19 C20 119.5(7) . . ?
C18 C19 C20 122.3(6) . . ?
N2 C20 C19 124.3(6) . . ?
N2 C20 H20A 117.9 . . ?
C19 C20 H20A 117.9 . . ?
O7 C22 N7 120.3(7) . . ?
O7 C22 C23 120.4(7) . . ?
N7 C22 C23 119.3(6) . . ?
C28 C23 C24 119.1(7) . . ?
C28 C23 C22 118.1(6) . . ?
C24 C23 C22 122.7(7) . . ?
C25 C24 C23 120.6(8) . . ?
C25 C24 H24A 119.7 . . ?
C23 C24 H24A 119.7 . . ?
C24 C25 C26 120.5(7) . . ?
C24 C25 H25A 119.8 . . ?
C26 C25 H25A 119.8 . . ?
O8 C26 C25 124.0(7) . . ?
O8 C26 C27 116.5(8) . . ?
C25 C26 C27 119.5(7) . . ?
C28 C27 C26 118.5(8) . . ?
C28 C27 H27A 120.7 . . ?
C26 C27 H27A 120.7 . . ?
C23 C28 C27 121.8(7) . . ?
C23 C28 H28A 119.1 . . ?
C27 C28 H28A 119.1 . . ?
O6 C29 C30 122.1(6) . . ?
O6 C29 C18 117.5(6) . 3_465 ?
C30 C29 C18 120.4(6) . 3_465 ?
C16 C30 C29 121.4(7) 3_465 . ?
C16 C30 H30 119.3 3_465 . ?
C29 C30 H30 119.3 . . ?
O9 C31 N3 125.2(7) . . ?
O9 C31 H31A 117.4 . . ?
N3 C31 H31A 117.4 . . ?
N3 C32 H32A 109.5 . . ?
N3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N3 C33 H33A 109.5 . . ?
N3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N4 C36 H36A 109.5 . . ?
N4 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N4 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O102 C100 N4 121(2) . . ?
O102 C100 H100 119.5 . . ?
N4 C100 H100 119.5 . . ?
N4 C101 H10C 109.5 . . ?
N4 C101 H10D 109.5 . . ?
H10C C101 H10D 109.5 . . ?
N4 C101 H10E 109.5 . . ?
H10C C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.960
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.110
_database_code_depnum_ccdc_archive 'CCDC 877843'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                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
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_bo1464

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            complex2
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H54 N6 O20 Zn4'
_chemical_formula_sum            'C44 H54 N6 O20 Zn4'
_chemical_formula_weight         1248.41

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
_symmetry_space_group_name_Hall  -P1

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

_cell_length_a                   10.508(2)
_cell_length_b                   10.684(2)
_cell_length_c                   12.276(3)
_cell_angle_alpha                112.10(3)
_cell_angle_beta                 104.75(3)
_cell_angle_gamma                90.29(3)
_cell_volume                     1226.9(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    4176
_cell_measurement_theta_min      2.3367
_cell_measurement_theta_max      29.1266

_exptl_crystal_description       Prism
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.4240
_exptl_crystal_size_mid          0.1790
_exptl_crystal_size_min          0.0980
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             640
_exptl_absorpt_coefficient_mu    2.017
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.7112
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(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 0
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            10084
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.72
_diffrn_reflns_theta_max         25.02
_reflns_number_total             4289
_reflns_number_gt                3591
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_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^)+(0.0369P)^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_number_reflns         4289
_refine_ls_number_parameters     341
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0263
_refine_ls_wR_factor_ref         0.0657
_refine_ls_wR_factor_gt          0.0630
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_restrained_S_all      0.983
_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 0.26257(3) 0.18632(3) 0.29869(2) 0.01564(9) Uani 1 1 d . . .
Zn2 Zn 0.04777(3) 0.36004(3) 0.42945(2) 0.01456(9) Uani 1 1 d . . .
C13 C 0.5893(2) -0.2648(2) 0.0421(2) 0.0182(5) Uani 1 1 d . . .
H13 H 0.5588 -0.3567 0.0103 0.022 Uiso 1 1 calc R . .
C8 C 0.4649(2) 0.0667(3) 0.1900(2) 0.0153(5) Uani 1 1 d . . .
O5 O -0.05013(15) 0.27383(17) 0.24852(14) 0.0199(4) Uani 1 1 d . . .
O2 O 0.36363(16) 0.02918(16) 0.21127(15) 0.0195(4) Uani 1 1 d . . .
O6 O 0.09357(16) 0.14080(17) 0.16664(14) 0.0227(4) Uani 1 1 d . . .
O8 O 0.25074(17) 0.11845(17) 0.42644(15) 0.0224(4) Uani 1 1 d . . .
O4 O -0.10800(15) 0.43335(16) 0.48634(14) 0.0193(4) Uani 1 1 d . . .
O10 O 0.29628(17) 0.63942(18) 0.79779(17) 0.0268(4) Uani 1 1 d D . .
H100 H 0.2209 0.6568 0.7740 0.040 Uiso 1 1 calc R . .
N2 N 0.49595(18) 0.2005(2) 0.21875(17) 0.0162(4) Uani 1 1 d . . .
H2 H 0.5612 0.2287 0.2004 0.019 Uiso 1 1 calc R . .
O7 O 0.09123(17) 0.22572(18) 0.50430(16) 0.0264(4) Uani 1 1 d . . .
O9 O 0.70519(18) 0.42801(18) 0.88394(16) 0.0292(5) Uani 1 1 d . . .
O1 O 0.79968(17) -0.31259(18) -0.00045(18) 0.0293(5) Uani 1 1 d . . .
H1 H 0.7618 -0.3902 -0.0321 0.044 Uiso 1 1 calc R . .
N1 N 0.41864(18) 0.2895(2) 0.27865(17) 0.0156(4) Uani 1 1 d . . .
C5 C 0.4408(2) 0.6605(2) 0.4271(2) 0.0189(5) Uani 1 1 d . . .
H5 H 0.5152 0.6802 0.4061 0.023 Uiso 1 1 calc R . .
C7 C 0.4572(2) 0.4178(2) 0.3210(2) 0.0166(5) Uani 1 1 d . . .
H7 H 0.5335 0.4439 0.3061 0.020 Uiso 1 1 calc R . .
O3 O 0.22385(16) 0.37175(16) 0.39365(15) 0.0214(4) Uani 1 1 d . . .
C1 C 0.2785(2) 0.4961(2) 0.4225(2) 0.0156(5) Uani 1 1 d . . .
C6 C 0.3906(2) 0.5232(2) 0.3894(2) 0.0154(5) Uani 1 1 d . . .
C9 C 0.5524(2) -0.0306(2) 0.1372(2) 0.0154(5) Uani 1 1 d . . .
C12 C 0.7153(2) -0.2241(3) 0.0424(2) 0.0194(5) Uani 1 1 d . . .
C4 C 0.3823(2) 0.7647(3) 0.4939(2) 0.0207(6) Uani 1 1 d . . .
H4 H 0.4172 0.8543 0.5183 0.025 Uiso 1 1 calc R . .
C3 C 0.2690(2) 0.7363(2) 0.5257(2) 0.0199(5) Uani 1 1 d . . .
H3 H 0.2293 0.8075 0.5710 0.024 Uiso 1 1 calc R . .
C23 C -0.0897(2) 0.1829(3) 0.0331(2) 0.0230(6) Uani 1 1 d . . .
H23A H -0.0440 0.2342 0.0021 0.034 Uiso 1 1 calc R . .
H23B H -0.1742 0.2152 0.0370 0.034 Uiso 1 1 calc R . .
H23C H -0.1026 0.0885 -0.0203 0.034 Uiso 1 1 calc R . .
C17 C 0.7527(3) 0.3280(3) 0.8236(2) 0.0263(6) Uani 1 1 d . . .
H17 H 0.7056 0.2435 0.7984 0.032 Uiso 1 1 calc R . .
N3 N 0.8627(2) 0.3292(2) 0.79152(18) 0.0237(5) Uani 1 1 d . . .
C10 C 0.6791(2) 0.0088(3) 0.1369(2) 0.0220(6) Uani 1 1 d . . .
H10 H 0.7098 0.1007 0.1689 0.026 Uiso 1 1 calc R . .
C2 C 0.2163(2) 0.6041(2) 0.4904(2) 0.0154(5) Uani 1 1 d . . .
C16 C 0.1842(2) 0.1518(2) 0.5034(2) 0.0208(6) Uani 1 1 d . . .
C14 C 0.5098(2) -0.1684(3) 0.0891(2) 0.0188(5) Uani 1 1 d . . .
H14 H 0.4257 -0.1965 0.0885 0.023 Uiso 1 1 calc R . .
C11 C 0.7590(2) -0.0867(3) 0.0899(2) 0.0249(6) Uani 1 1 d . . .
H11 H 0.8431 -0.0588 0.0901 0.030 Uiso 1 1 calc R . .
C15 C -0.0093(2) 0.2000(2) 0.1584(2) 0.0171(5) Uani 1 1 d . . .
C19 C 0.9135(3) 0.2036(3) 0.7280(2) 0.0345(7) Uani 1 1 d . . .
H19A H 0.8505 0.1275 0.7081 0.052 Uiso 1 1 calc R . .
H19B H 0.9958 0.1956 0.7799 0.052 Uiso 1 1 calc R . .
H19C H 0.9276 0.2049 0.6542 0.052 Uiso 1 1 calc R . .
C33 C 0.2165(3) 0.0964(3) 0.6008(2) 0.0383(8) Uani 1 1 d . . .
H33A H 0.1466 0.0285 0.5854 0.057 Uiso 1 1 calc R . .
H33B H 0.2257 0.1686 0.6790 0.057 Uiso 1 1 calc R . .
H33C H 0.2981 0.0563 0.6006 0.057 Uiso 1 1 calc R . .
C18 C 0.9432(3) 0.4546(3) 0.8209(2) 0.0310(7) Uani 1 1 d . . .
H18A H 0.8910 0.5293 0.8397 0.047 Uiso 1 1 calc R . .
H18B H 0.9742 0.4482 0.7521 0.047 Uiso 1 1 calc R . .
H18C H 1.0176 0.4692 0.8903 0.047 Uiso 1 1 calc R . .
C20 C 0.2908(3) 0.5113(3) 0.8079(3) 0.0343(7) Uani 1 1 d D . .
H20A H 0.3764 0.4793 0.8135 0.051 Uiso 1 1 calc R . .
H20B H 0.2272 0.4473 0.7371 0.051 Uiso 1 1 calc R . .
H20C H 0.2649 0.5210 0.8800 0.051 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 0.01420(16) 0.01301(16) 0.02055(15) 0.00461(13) 0.00916(12) 0.00398(12)
Zn2 0.01455(16) 0.01368(16) 0.01653(15) 0.00430(12) 0.00855(12) 0.00510(12)
C13 0.0203(13) 0.0135(13) 0.0196(12) 0.0039(11) 0.0076(11) 0.0025(11)
C8 0.0106(12) 0.0217(14) 0.0136(11) 0.0074(11) 0.0025(10) 0.0029(10)
O5 0.0162(9) 0.0229(10) 0.0169(8) 0.0025(8) 0.0067(7) 0.0050(7)
O2 0.0170(9) 0.0151(9) 0.0263(9) 0.0051(8) 0.0106(8) 0.0028(7)
O6 0.0167(9) 0.0217(10) 0.0219(9) 0.0009(8) 0.0042(8) 0.0060(8)
O8 0.0293(10) 0.0189(10) 0.0242(9) 0.0091(8) 0.0149(8) 0.0085(8)
O4 0.0163(9) 0.0172(9) 0.0245(9) 0.0033(8) 0.0132(8) 0.0041(7)
O10 0.0158(9) 0.0280(11) 0.0406(11) 0.0163(9) 0.0098(9) 0.0038(8)
N2 0.0141(10) 0.0189(11) 0.0199(10) 0.0076(9) 0.0116(9) 0.0062(9)
O7 0.0302(11) 0.0292(11) 0.0352(10) 0.0214(9) 0.0212(9) 0.0161(9)
O9 0.0317(11) 0.0261(11) 0.0306(10) 0.0059(9) 0.0179(9) 0.0031(9)
O1 0.0230(10) 0.0184(10) 0.0440(12) 0.0040(10) 0.0177(9) 0.0098(8)
N1 0.0139(10) 0.0157(11) 0.0173(10) 0.0040(9) 0.0082(8) 0.0071(9)
C5 0.0155(13) 0.0202(14) 0.0225(13) 0.0100(12) 0.0052(11) 0.0008(11)
C7 0.0133(12) 0.0206(14) 0.0181(12) 0.0082(11) 0.0072(10) 0.0019(10)
O3 0.0192(9) 0.0125(9) 0.0328(10) 0.0033(8) 0.0165(8) 0.0026(7)
C1 0.0143(12) 0.0150(13) 0.0160(12) 0.0057(11) 0.0025(10) 0.0022(10)
C6 0.0143(12) 0.0149(13) 0.0157(12) 0.0045(10) 0.0043(10) 0.0022(10)
C9 0.0152(12) 0.0186(13) 0.0122(11) 0.0051(10) 0.0048(10) 0.0045(10)
C12 0.0221(14) 0.0178(14) 0.0196(12) 0.0062(11) 0.0094(11) 0.0104(11)
C4 0.0225(14) 0.0124(13) 0.0246(13) 0.0037(11) 0.0076(11) 0.0024(11)
C3 0.0226(14) 0.0151(13) 0.0202(13) 0.0036(11) 0.0080(11) 0.0061(11)
C23 0.0206(14) 0.0273(15) 0.0197(13) 0.0069(12) 0.0067(11) 0.0056(12)
C17 0.0322(16) 0.0260(16) 0.0211(13) 0.0112(12) 0.0050(12) -0.0056(13)
N3 0.0257(12) 0.0205(12) 0.0228(11) 0.0049(10) 0.0087(10) 0.0037(10)
C10 0.0204(14) 0.0168(14) 0.0311(14) 0.0095(12) 0.0107(12) 0.0037(11)
C2 0.0144(12) 0.0169(13) 0.0145(12) 0.0061(11) 0.0032(10) 0.0044(10)
C16 0.0261(14) 0.0145(13) 0.0211(13) 0.0059(11) 0.0071(11) 0.0027(11)
C14 0.0160(13) 0.0200(14) 0.0198(12) 0.0057(11) 0.0074(10) 0.0028(11)
C11 0.0169(14) 0.0228(15) 0.0392(16) 0.0111(13) 0.0162(12) 0.0050(11)
C15 0.0141(13) 0.0150(13) 0.0207(13) 0.0043(11) 0.0065(11) -0.0009(10)
C19 0.0428(19) 0.0282(17) 0.0305(15) 0.0070(14) 0.0136(14) 0.0135(14)
C33 0.057(2) 0.0387(19) 0.0344(16) 0.0245(15) 0.0228(15) 0.0265(16)
C18 0.0276(16) 0.0303(17) 0.0307(15) 0.0057(13) 0.0101(13) -0.0021(13)
C20 0.0325(17) 0.0358(18) 0.0443(17) 0.0213(15) 0.0181(14) 0.0062(14)

_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 O6 1.9874(19) . ?
Zn1 O8 1.9886(17) . ?
Zn1 O3 1.9903(17) . ?
Zn1 O2 2.0833(17) . ?
Zn1 N1 2.087(2) . ?
Zn2 O7 1.9742(18) . ?
Zn2 O4 1.9909(16) . ?
Zn2 O3 2.0211(16) . ?
Zn2 O5 2.0316(18) . ?
Zn2 O4 2.0681(18) 2_566 ?
Zn2 Zn2 3.1574(12) 2_566 ?
C13 C14 1.377(3) . ?
C13 C12 1.390(3) . ?
C13 H13 0.9300 . ?
C8 O2 1.256(3) . ?
C8 N2 1.354(3) . ?
C8 C9 1.467(3) . ?
O5 C15 1.272(3) . ?
O6 C15 1.256(3) . ?
O8 C16 1.262(3) . ?
O4 C2 1.336(3) 2_566 ?
O4 Zn2 2.0681(18) 2_566 ?
O10 C20 1.422(3) . ?
O10 H100 0.8200 . ?
N2 N1 1.375(3) . ?
N2 H2 0.8600 . ?
O7 C16 1.259(3) . ?
O9 C17 1.240(3) . ?
O1 C12 1.352(3) . ?
O1 H1 0.8200 . ?
N1 C7 1.290(3) . ?
C5 C4 1.367(3) . ?
C5 C6 1.414(3) . ?
C5 H5 0.9300 . ?
C7 C6 1.435(3) . ?
C7 H7 0.9300 . ?
O3 C1 1.324(3) . ?
C1 C6 1.402(3) . ?
C1 C2 1.419(3) . ?
C9 C14 1.387(3) . ?
C9 C10 1.395(3) . ?
C12 C11 1.385(4) . ?
C4 C3 1.408(3) . ?
C4 H4 0.9300 . ?
C3 C2 1.378(3) . ?
C3 H3 0.9300 . ?
C23 C15 1.497(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C17 N3 1.315(3) . ?
C17 H17 0.9300 . ?
N3 C18 1.453(3) . ?
N3 C19 1.458(3) . ?
C10 C11 1.376(3) . ?
C10 H10 0.9300 . ?
C2 O4 1.336(3) 2_566 ?
C16 C33 1.491(3) . ?
C14 H14 0.9300 . ?
C11 H11 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?

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
O6 Zn1 O8 111.88(7) . . ?
O6 Zn1 O3 94.83(8) . . ?
O8 Zn1 O3 93.03(7) . . ?
O6 Zn1 O2 98.47(7) . . ?
O8 Zn1 O2 94.92(7) . . ?
O3 Zn1 O2 160.70(6) . . ?
O6 Zn1 N1 116.38(8) . . ?
O8 Zn1 N1 131.73(8) . . ?
O3 Zn1 N1 84.42(7) . . ?
O2 Zn1 N1 77.16(7) . . ?
O7 Zn2 O4 102.27(7) . . ?
O7 Zn2 O3 95.57(7) . . ?
O4 Zn2 O3 155.42(7) . . ?
O7 Zn2 O5 113.14(8) . . ?
O4 Zn2 O5 96.22(7) . . ?
O3 Zn2 O5 92.09(7) . . ?
O7 Zn2 O4 126.05(8) . 2_566 ?
O4 Zn2 O4 77.88(7) . 2_566 ?
O3 Zn2 O4 77.96(7) . 2_566 ?
O5 Zn2 O4 120.53(8) . 2_566 ?
O7 Zn2 Zn2 121.30(5) . 2_566 ?
O4 Zn2 Zn2 39.82(5) . 2_566 ?
O3 Zn2 Zn2 115.90(6) . 2_566 ?
O5 Zn2 Zn2 113.65(6) . 2_566 ?
O4 Zn2 Zn2 38.06(4) 2_566 2_566 ?
C14 C13 C12 119.8(2) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
O2 C8 N2 119.3(2) . . ?
O2 C8 C9 121.7(2) . . ?
N2 C8 C9 118.9(2) . . ?
C15 O5 Zn2 129.66(15) . . ?
C8 O2 Zn1 114.93(16) . . ?
C15 O6 Zn1 131.48(16) . . ?
C16 O8 Zn1 131.52(16) . . ?
C2 O4 Zn2 141.89(15) 2_566 . ?
C2 O4 Zn2 113.98(14) 2_566 2_566 ?
Zn2 O4 Zn2 102.12(7) . 2_566 ?
C20 O10 H100 109.5 . . ?
C8 N2 N1 117.12(19) . . ?
C8 N2 H2 121.4 . . ?
N1 N2 H2 121.4 . . ?
C16 O7 Zn2 130.59(16) . . ?
C12 O1 H1 109.5 . . ?
C7 N1 N2 117.79(19) . . ?
C7 N1 Zn1 130.64(16) . . ?
N2 N1 Zn1 111.30(15) . . ?
C4 C5 C6 121.3(2) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
N1 C7 C6 124.6(2) . . ?
N1 C7 H7 117.7 . . ?
C6 C7 H7 117.7 . . ?
C1 O3 Zn1 133.89(14) . . ?
C1 O3 Zn2 115.68(14) . . ?
Zn1 O3 Zn2 109.73(8) . . ?
O3 C1 C6 123.6(2) . . ?
O3 C1 C2 115.9(2) . . ?
C6 C1 C2 120.5(2) . . ?
C1 C6 C5 118.3(2) . . ?
C1 C6 C7 122.8(2) . . ?
C5 C6 C7 118.9(2) . . ?
C14 C9 C10 118.1(2) . . ?
C14 C9 C8 118.8(2) . . ?
C10 C9 C8 123.1(2) . . ?
O1 C12 C11 117.5(2) . . ?
O1 C12 C13 123.2(2) . . ?
C11 C12 C13 119.3(2) . . ?
C5 C4 C3 119.9(2) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C2 C3 C4 120.7(2) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C15 C23 H23A 109.5 . . ?
C15 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C15 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O9 C17 N3 126.8(3) . . ?
O9 C17 H17 116.6 . . ?
N3 C17 H17 116.6 . . ?
C17 N3 C18 122.3(2) . . ?
C17 N3 C19 121.6(2) . . ?
C18 N3 C19 116.1(2) . . ?
C11 C10 C9 120.8(2) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
O4 C2 C3 125.3(2) 2_566 . ?
O4 C2 C1 115.5(2) 2_566 . ?
C3 C2 C1 119.2(2) . . ?
O7 C16 O8 126.0(2) . . ?
O7 C16 C33 116.8(2) . . ?
O8 C16 C33 117.2(2) . . ?
C13 C14 C9 121.5(2) . . ?
C13 C14 H14 119.2 . . ?
C9 C14 H14 119.2 . . ?
C10 C11 C12 120.5(2) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
O6 C15 O5 125.0(2) . . ?
O6 C15 C23 117.5(2) . . ?
O5 C15 C23 117.4(2) . . ?
N3 C19 H19A 109.5 . . ?
N3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C33 H33A 109.5 . . ?
C16 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C16 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N3 C18 H18A 109.5 . . ?
N3 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N3 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O10 C20 H20A 109.5 . . ?
O10 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O10 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.065
_database_code_depnum_ccdc_archive 'CCDC 877844'