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


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# 
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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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data_Zn(II)-MOF-BTB-OH
_database_code_depnum_ccdc_archive 'CCDC 890248'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H27 Cl6 N O14 Zn2'
_chemical_formula_sum            'C41 H27 Cl6 N O14 Zn2'
_chemical_formula_weight         1101.08

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'
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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   R-3

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

_cell_length_a                   36.061(3)
_cell_length_b                   36.061(3)
_cell_length_c                   24.163(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     27212(5)
_cell_formula_units_Z            18
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9885
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      25.08

_exptl_crystal_description       hexagonal
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.04
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_max          0.10
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             9972
_exptl_absorpt_coefficient_mu    1.108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8255
_exptl_absorpt_correction_T_max  0.9069
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_reflns_number            10180
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1309
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.55
_diffrn_reflns_theta_max         25.44
_reflns_number_total             10180
_reflns_number_gt                5424
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
SQUEEZE protocol found 521 electrons that can be accounted for disordered
solvents molecules within the framework. Since the quality of the
crystal is quite not good, the diffraction only goes up to 1.1 angstrom.
we have tried several crystals but the diffraction is not good enough for
collection.
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^)+(0.1906P)^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       'not measured'
_refine_ls_number_reflns         10180
_refine_ls_number_parameters     542
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1539
_refine_ls_R_factor_gt           0.1084
_refine_ls_wR_factor_ref         0.3195
_refine_ls_wR_factor_gt          0.2983
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 2902 521 ' '
2 0.333 0.667 0.167 2898 520 ' '
3 0.667 0.333 0.833 2898 520 ' '
_platon_squeeze_details          
;
;

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
O1 O 0.4059(2) 0.9444(2) 0.5143(3) 0.063(2) Uani 1 1 d . A .
O2 O 0.47667(18) 0.91348(18) 0.5438(3) 0.0424(14) Uani 1 1 d . . .
O3 O 0.4630(2) 1.0663(2) 0.5317(3) 0.0488(16) Uani 1 1 d . . .
O4 O 0.49417(17) 1.00512(16) 0.5544(2) 0.0323(12) Uani 1 1 d . . .
O5 O 0.4150(2) 1.0153(2) 0.5874(3) 0.0467(15) Uani 1 1 d . A .
O6 O 0.4328(3) 0.91555(19) 0.6067(3) 0.064(2) Uani 1 1 d . A .
O7 O 0.4239(2) 0.9959(2) 0.4524(3) 0.0552(18) Uani 1 1 d . . .
O8 O 0.4585(3) 0.9929(3) 0.6713(3) 0.075(2) Uani 1 1 d . A .
O9 O 0.3738(3) 0.9355(3) 0.6360(5) 0.100(3) Uani 1 1 d . A .
O10 O 0.5214(4) 1.0458(4) 0.6541(4) 0.109(4) Uani 1 1 d . . .
O11 O 0.3758(3) 1.0353(2) 0.6601(4) 0.076(2) Uani 1 1 d . . .
H11 H 0.3833 1.0197 0.6448 0.114 Uiso 1 1 calc R . .
O13 O 0.4219(4) 0.9830(5) 0.7660(5) 0.142(5) Uani 1 1 d . . .
H13 H 0.4209 0.9804 0.7322 0.213 Uiso 1 1 calc R . .
O14 O 0.3419(3) 0.8704(3) 0.4987(4) 0.083(3) Uani 1 1 d . . .
H14 H 0.3632 0.8888 0.5149 0.125 Uiso 1 1 calc R . .
C010 C 0.3645(3) 0.7829(2) 0.6173(4) 0.0378(19) Uani 1 1 d . A .
H010 H 0.3397 0.7692 0.6387 0.045 Uiso 1 1 calc R . .
C1 C 0.4231(2) 0.8484(2) 0.5818(3) 0.0328(17) Uani 1 1 d . A .
C2 C 0.4381(3) 0.8246(3) 0.5542(4) 0.040(2) Uani 1 1 d . . .
C3 C 0.2120(3) 0.8126(3) 0.3707(4) 0.062(3) Uani 1 1 d . . .
H015 H 0.2114 0.8093 0.4089 0.074 Uiso 1 1 calc R . .
C4 C 0.4218(3) 1.0835(3) 0.5895(4) 0.045(2) Uani 1 1 d . . .
C5 C 0.4455(3) 0.8956(3) 0.5765(3) 0.0376(19) Uani 1 1 d . . .
C6 C 0.3863(3) 0.8271(3) 0.6134(4) 0.039(2) Uani 1 1 d . . .
C7 C 0.4392(4) 1.1249(3) 0.5665(4) 0.056(3) Uani 1 1 d . . .
H7 H 0.4563 1.1320 0.5351 0.067 Uiso 1 1 calc R . .
C8 C 0.3321(3) 0.8893(3) 0.4548(4) 0.053(2) Uani 1 1 d . . .
C9 C 0.3555(2) 0.7118(2) 0.5910(3) 0.0320(17) Uani 1 1 d . . .
C10 C 0.3791(2) 0.7588(2) 0.5898(3) 0.0318(17) Uani 1 1 d . . .
C11 C 0.4166(3) 0.7810(3) 0.5578(4) 0.040(2) Uani 1 1 d . A .
H027 H 0.4270 0.7657 0.5387 0.047 Uiso 1 1 calc R . .
C12 C 0.3989(3) 0.9592(3) 0.4718(5) 0.051(2) Uani 1 1 d . . .
C13 C 0.3112(2) 0.6892(2) 0.5918(4) 0.0346(18) Uani 1 1 d . . .
C14 C 0.4343(3) 1.0533(3) 0.5685(4) 0.0375(19) Uani 1 1 d . . .
C15 C 0.4311(4) 1.1549(3) 0.5902(4) 0.059(3) Uani 1 1 d . . .
H15 H 0.4444 1.1825 0.5760 0.071 Uiso 1 1 calc R . .
C16 C 0.3592(3) 0.9318(3) 0.4387(4) 0.049(2) Uani 1 1 d . . .
C17 C 0.3944(3) 1.0743(3) 0.6336(4) 0.051(3) Uani 1 1 d . . .
C18 C 0.2087(4) 0.8252(4) 0.2577(5) 0.092(5) Uani 1 1 d . . .
C19 C 0.2970(3) 0.8628(3) 0.4247(4) 0.060(3) Uani 1 1 d . . .
H038 H 0.2803 0.8345 0.4358 0.072 Uiso 1 1 calc R . .
C20 C 0.2854(3) 0.8767(3) 0.3779(5) 0.063(3) Uani 1 1 d . . .
C21 C 0.4040(4) 1.1448(3) 0.6340(4) 0.057(3) Uani 1 1 d . . .
C22 C 0.2471(3) 0.8489(3) 0.3456(4) 0.061(3) Uani 1 1 d . . .
C23 C 0.1784(3) 0.7818(4) 0.3386(5) 0.069(4) Uani 1 1 d . . .
C24 C 0.3862(4) 1.1042(3) 0.6550(4) 0.063(3) Uani 1 1 d . . .
H24 H 0.3678 1.0968 0.6851 0.075 Uiso 1 1 calc R . .
C25 C 0.2437(3) 0.8554(4) 0.2899(5) 0.078(4) Uani 1 1 d . . .
H023 H 0.2648 0.8803 0.2732 0.093 Uiso 1 1 calc R . .
C26 C 0.3124(3) 0.9212(3) 0.3625(5) 0.074(4) Uani 1 1 d . . .
H025 H 0.3059 0.9324 0.3317 0.089 Uiso 1 1 calc R . .
C27 C 0.1763(4) 0.7886(4) 0.2848(4) 0.077(4) Uani 1 1 d . . .
H033 H 0.1528 0.7687 0.2645 0.093 Uiso 1 1 calc R . .
C28 C 0.3344(4) 0.9229(4) 0.6243(7) 0.088(4) Uani 1 1 d . . .
H28 H 0.3268 0.9270 0.5891 0.105 Uiso 1 1 calc R . .
N1 N 0.3059(4) 0.9046(5) 0.6622(7) 0.112(5) Uani 1 1 d . . .
C30 C 0.4904(5) 1.0230(5) 0.6862(6) 0.082(4) Uani 1 1 d . . .
C31 C 0.3477(3) 0.9464(3) 0.3945(6) 0.072(4) Uani 1 1 d . . .
H31 H 0.3646 0.9751 0.3851 0.087 Uiso 1 1 calc R . .
C32 C 0.4608(3) 1.0093(4) 0.7811(5) 0.066(3) Uani 1 1 d . . .
C33 C 0.4958(4) 1.0313(4) 0.7494(6) 0.080(4) Uani 1 1 d . . .
C34 C 0.5365(6) 1.0644(8) 0.8276(5) 0.136(9) Uani 1 1 d . . .
H34 H 0.5629 1.0835 0.8432 0.163 Uiso 1 1 calc R . .
C35 C 0.5355(4) 1.0582(6) 0.7664(8) 0.110(6) Uani 1 1 d . . .
H35 H 0.5593 1.0713 0.7434 0.132 Uiso 1 1 calc R . .
C36 C 0.2589(7) 0.8821(10) 0.6444(15) 0.231(18) Uani 1 1 d . . .
H36A H 0.2409 0.8695 0.6762 0.347 Uiso 1 1 calc R . .
H36B H 0.2536 0.8601 0.6180 0.347 Uiso 1 1 calc R . .
H36C H 0.2526 0.9025 0.6279 0.347 Uiso 1 1 calc R . .
C38 C 0.4641(5) 1.0165(6) 0.8410(6) 0.093(5) Uani 1 1 d . . .
H38 H 0.4405 1.0020 0.8642 0.112 Uiso 1 1 calc R . .
C39 C 0.2085(4) 0.8292(5) 0.1947(5) 0.095(5) Uani 1 1 d . . .
O12A O 0.4744(3) 0.8442(3) 0.5208(5) 0.048(4) Uani 0.619(18) 1 d P A 2
H12A H 0.4849 0.8703 0.5223 0.072 Uiso 0.619(18) 1 calc PR A 2
O12B O 0.3714(6) 0.8466(5) 0.6440(8) 0.058(6) Uani 0.381(18) 1 d P A 1
H12B H 0.3860 0.8726 0.6394 0.087 Uiso 0.381(18) 1 calc PR A 1
Cl1 Cl 0.2724(2) 0.7938(2) 0.6101(3) 0.152(2) Uiso 1 1 d D . .
Cl3 Cl 0.2197(2) 0.8074(2) 0.5373(3) 0.150(2) Uiso 1 1 d D . .
Cl2 Cl 0.1978(4) 0.7248(4) 0.5617(5) 0.242(4) Uiso 1 1 d D . .
Cl5 Cl 0.0762(2) 0.7381(2) 0.1825(2) 0.1368(18) Uiso 1 1 d . . .
Cl6 Cl 0.0077(3) 0.6580(3) 0.1444(4) 0.214(3) Uiso 1 1 d . . .
Cl4 Cl 0.0876(4) 0.6645(4) 0.1943(5) 0.243(4) Uiso 1 1 d . . .
C40 C 0.2209(5) 0.7753(5) 0.5891(8) 0.143(7) Uiso 1 1 d D . .
H40 H 0.2039 0.7754 0.6206 0.171 Uiso 1 1 calc R . .
C41 C 0.0459(9) 0.6766(9) 0.1973(12) 0.166(9) Uiso 1 1 d . . .
H41 H 0.0323 0.6701 0.2339 0.199 Uiso 1 1 calc R . .
C37 C 0.3160(10) 0.8928(9) 0.7150(11) 0.172(10) Uiso 1 1 d . . .
H37A H 0.2908 0.8795 0.7377 0.257 Uiso 1 1 calc R . .
H37B H 0.3378 0.9179 0.7333 0.257 Uiso 1 1 calc R . .
H37C H 0.3261 0.8730 0.7091 0.257 Uiso 1 1 calc R . .
Zn1 Zn 0.48233(3) 1.02922(3) 0.48560(4) 0.0296(3) Uani 1 1 d . . .
Zn2 Zn 0.43633(4) 0.97236(3) 0.59321(4) 0.0399(3) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.059(4) 0.058(4) 0.082(5) -0.032(4) -0.041(4) 0.035(4)
O2 0.037(3) 0.028(3) 0.058(4) 0.015(3) 0.016(3) 0.012(3)
O3 0.063(4) 0.045(4) 0.055(4) 0.011(3) 0.027(3) 0.040(3)
O4 0.032(3) 0.026(3) 0.038(3) -0.011(2) -0.008(2) 0.014(2)
O5 0.046(4) 0.043(4) 0.059(4) 0.003(3) 0.018(3) 0.028(3)
O6 0.079(5) 0.025(3) 0.074(5) -0.006(3) 0.040(4) 0.015(3)
O7 0.035(3) 0.046(4) 0.082(5) -0.013(3) -0.019(3) 0.018(3)
O8 0.106(7) 0.053(5) 0.051(4) -0.027(4) -0.026(4) 0.030(5)
O9 0.078(7) 0.091(7) 0.143(9) 0.052(6) 0.051(6) 0.051(6)
O10 0.098(8) 0.119(8) 0.058(5) -0.011(5) 0.011(5) 0.015(7)
O11 0.086(6) 0.050(4) 0.101(6) 0.022(4) 0.043(5) 0.040(4)
O13 0.113(10) 0.199(15) 0.095(8) -0.041(9) -0.010(7) 0.063(10)
O14 0.074(6) 0.075(6) 0.079(6) 0.001(4) -0.029(4) 0.021(5)
C010 0.027(4) 0.023(4) 0.060(6) -0.001(4) 0.011(4) 0.009(3)
C1 0.027(4) 0.019(4) 0.047(5) 0.000(3) 0.003(3) 0.008(3)
C2 0.030(4) 0.041(5) 0.052(5) 0.001(4) 0.013(4) 0.021(4)
C3 0.047(6) 0.046(6) 0.050(6) 0.022(5) -0.025(5) -0.008(5)
C4 0.060(6) 0.046(5) 0.044(5) 0.015(4) 0.020(4) 0.037(5)
C5 0.034(4) 0.032(4) 0.036(4) -0.004(4) -0.004(4) 0.009(4)
C6 0.036(5) 0.032(4) 0.049(5) 0.000(4) 0.015(4) 0.016(4)
C7 0.086(8) 0.051(6) 0.052(6) 0.025(5) 0.043(5) 0.050(6)
C8 0.051(6) 0.046(6) 0.053(6) -0.009(5) -0.021(5) 0.019(5)
C9 0.026(4) 0.026(4) 0.045(5) 0.003(3) 0.004(3) 0.014(3)
C10 0.028(4) 0.028(4) 0.044(5) -0.006(3) -0.003(3) 0.017(3)
C11 0.031(4) 0.024(4) 0.059(5) 0.006(4) 0.016(4) 0.011(3)
C12 0.048(6) 0.037(5) 0.071(7) -0.017(5) -0.015(5) 0.023(5)
C13 0.031(4) 0.023(4) 0.051(5) 0.004(3) 0.001(4) 0.015(3)
C14 0.040(5) 0.027(4) 0.049(5) -0.002(4) -0.002(4) 0.020(4)
C15 0.101(9) 0.032(5) 0.052(6) 0.015(4) 0.031(6) 0.039(6)
C16 0.038(5) 0.044(5) 0.059(6) -0.006(4) -0.018(4) 0.016(4)
C17 0.066(6) 0.046(5) 0.059(6) 0.023(5) 0.032(5) 0.042(5)
C18 0.064(7) 0.085(9) 0.060(7) 0.039(7) -0.033(6) -0.012(7)
C19 0.051(6) 0.044(6) 0.058(6) 0.009(5) -0.019(5) 0.004(5)
C20 0.043(5) 0.045(6) 0.073(7) 0.032(5) -0.012(5) 0.001(5)
C21 0.096(8) 0.059(6) 0.041(5) 0.011(4) 0.025(5) 0.056(6)
C22 0.042(5) 0.049(6) 0.052(6) 0.019(5) -0.020(4) -0.007(5)
C23 0.044(6) 0.053(6) 0.065(7) 0.022(5) -0.022(5) -0.009(5)
C24 0.106(9) 0.038(5) 0.051(6) 0.012(4) 0.038(6) 0.042(6)
C25 0.050(6) 0.057(7) 0.071(7) 0.039(6) -0.027(5) -0.015(5)
C26 0.040(6) 0.038(6) 0.098(9) 0.033(6) -0.030(6) -0.014(5)
C27 0.057(6) 0.066(7) 0.048(6) 0.028(5) -0.021(5) -0.015(6)
C28 0.063(9) 0.073(9) 0.111(12) 0.016(8) 0.009(8) 0.022(7)
N1 0.092(9) 0.121(11) 0.154(13) 0.038(10) 0.057(9) 0.075(9)
C30 0.069(8) 0.100(11) 0.072(8) 0.002(8) 0.008(7) 0.038(8)
C31 0.050(6) 0.029(5) 0.112(10) 0.023(6) -0.020(6) 0.000(5)
C32 0.032(5) 0.079(8) 0.073(7) -0.004(6) -0.015(5) 0.017(5)
C33 0.071(8) 0.073(8) 0.092(9) -0.040(7) -0.001(7) 0.033(7)
C34 0.133(14) 0.29(3) 0.038(7) -0.073(11) -0.031(8) 0.149(17)
C35 0.038(7) 0.115(13) 0.145(15) 0.038(11) 0.005(8) 0.014(8)
C36 0.069(13) 0.20(3) 0.33(4) 0.10(3) -0.013(19) -0.008(15)
C38 0.104(11) 0.146(13) 0.068(8) -0.067(9) -0.051(8) 0.091(11)
C39 0.065(8) 0.110(11) 0.051(7) 0.043(8) -0.019(6) -0.001(7)
O12A 0.036(6) 0.023(5) 0.082(8) 0.017(5) 0.029(5) 0.012(4)
O12B 0.054(11) 0.028(9) 0.077(14) -0.001(8) 0.018(9) 0.008(8)
Zn1 0.0251(5) 0.0195(5) 0.0439(5) -0.0017(4) -0.0023(4) 0.0108(4)
Zn2 0.0678(7) 0.0381(6) 0.0296(5) -0.0040(4) -0.0012(5) 0.0384(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
O1 C12 1.242(13) . ?
O1 Zn2 2.179(7) . ?
O2 C5 1.256(10) . ?
O2 Zn1 1.976(5) 10_676 ?
O3 C14 1.264(11) . ?
O3 Zn1 2.109(6) . ?
O4 Zn1 2.018(5) . ?
O4 Zn2 2.040(6) . ?
O4 Zn1 2.058(5) 10_676 ?
O5 C14 1.271(10) . ?
O5 Zn2 2.049(6) . ?
O6 C5 1.263(11) . ?
O6 Zn2 2.014(7) . ?
O7 C12 1.262(13) . ?
O7 Zn1 1.999(6) . ?
O8 C30 1.174(16) . ?
O8 Zn2 2.039(7) . ?
O9 C28 1.287(17) . ?
O9 Zn2 2.218(9) . ?
O10 C30 1.268(16) . ?
O11 C17 1.378(11) . ?
O13 C32 1.294(16) . ?
O14 C8 1.399(13) . ?
C010 C6 1.384(11) . ?
C010 C10 1.391(11) . ?
C1 C6 1.384(11) . ?
C1 C2 1.391(12) . ?
C1 C5 1.478(11) . ?
C2 C11 1.365(12) . ?
C2 O12A 1.392(12) . ?
C3 C23 1.399(13) . ?
C3 C22 1.424(13) . ?
C4 C17 1.376(12) . ?
C4 C7 1.413(13) . ?
C4 C14 1.463(12) . ?
C6 O12B 1.309(19) . ?
C7 C15 1.378(13) . ?
C8 C19 1.353(13) . ?
C8 C16 1.398(14) . ?
C9 C13 1.386(11) . ?
C9 C13 1.419(11) 3_565 ?
C9 C10 1.467(11) . ?
C10 C11 1.411(12) . ?
C12 C16 1.500(13) . ?
C13 C9 1.419(11) 2_665 ?
C15 C21 1.361(14) . ?
C16 C31 1.345(15) . ?
C17 C24 1.352(13) . ?
C18 C27 1.412(15) . ?
C18 C25 1.418(15) . ?
C18 C39 1.530(16) . ?
C19 C20 1.384(14) . ?
C20 C26 1.446(13) . ?
C20 C22 1.464(14) . ?
C21 C24 1.371(14) . ?
C21 C23 1.516(13) 12_666 ?
C22 C25 1.381(14) . ?
C23 C27 1.332(14) . ?
C23 C21 1.517(13) 11_456 ?
C26 C31 1.375(15) . ?
C28 N1 1.286(18) . ?
N1 C37 1.45(3) . ?
N1 C36 1.53(3) . ?
C30 C33 1.550(19) . ?
C32 C33 1.344(18) . ?
C32 C38 1.465(17) . ?
C33 C35 1.331(19) . ?
C34 C39 1.30(2) 8_665 ?
C34 C35 1.49(2) . ?
C38 C39 1.39(2) 8_665 ?
C39 C34 1.30(2) 6_464 ?
C39 C38 1.39(2) 6_464 ?
Cl1 C40 1.706(15) . ?
Cl3 C40 1.721(15) . ?
Cl2 C40 1.710(16) . ?
Cl5 C41 1.95(3) . ?
Cl6 C41 1.75(3) . ?
Cl4 C41 1.76(3) . ?
Zn1 O2 1.976(5) 10_676 ?
Zn1 O4 2.058(5) 10_676 ?
Zn1 Zn1 3.0392(17) 10_676 ?

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
C12 O1 Zn2 133.5(6) . . ?
C5 O2 Zn1 140.6(6) . 10_676 ?
C14 O3 Zn1 127.2(5) . . ?
Zn1 O4 Zn2 104.6(2) . . ?
Zn1 O4 Zn1 96.4(2) . 10_676 ?
Zn2 O4 Zn1 118.5(2) . 10_676 ?
C14 O5 Zn2 129.0(5) . . ?
C5 O6 Zn2 129.1(6) . . ?
C12 O7 Zn1 117.9(6) . . ?
C30 O8 Zn2 130.1(9) . . ?
C28 O9 Zn2 136.1(10) . . ?
C6 C010 C10 120.9(7) . . ?
C6 C1 C2 118.8(7) . . ?
C6 C1 C5 120.5(7) . . ?
C2 C1 C5 120.7(7) . . ?
C11 C2 C1 120.7(7) . . ?
C11 C2 O12A 117.8(8) . . ?
C1 C2 O12A 121.5(8) . . ?
C23 C3 C22 120.8(9) . . ?
C17 C4 C7 116.4(8) . . ?
C17 C4 C14 122.9(8) . . ?
C7 C4 C14 120.7(8) . . ?
O2 C5 O6 123.9(8) . . ?
O2 C5 C1 118.7(8) . . ?
O6 C5 C1 117.4(7) . . ?
O12B C6 C1 123.5(10) . . ?
O12B C6 C010 115.5(10) . . ?
C1 C6 C010 120.8(7) . . ?
C15 C7 C4 120.5(8) . . ?
C19 C8 O14 116.0(9) . . ?
C19 C8 C16 121.2(9) . . ?
O14 C8 C16 122.4(8) . . ?
C13 C9 C13 119.0(8) . 3_565 ?
C13 C9 C10 120.7(7) . . ?
C13 C9 C10 120.3(7) 3_565 . ?
C010 C10 C11 117.5(7) . . ?
C010 C10 C9 122.1(7) . . ?
C11 C10 C9 120.3(7) . . ?
C2 C11 C10 121.3(7) . . ?
O1 C12 O7 124.5(9) . . ?
O1 C12 C16 119.3(9) . . ?
O7 C12 C16 116.1(9) . . ?
C9 C13 C9 120.9(8) . 2_665 ?
O3 C14 O5 123.9(7) . . ?
O3 C14 C4 117.9(7) . . ?
O5 C14 C4 118.2(8) . . ?
C21 C15 C7 121.4(9) . . ?
C31 C16 C8 117.8(8) . . ?
C31 C16 C12 122.9(9) . . ?
C8 C16 C12 119.2(9) . . ?
C24 C17 C4 121.5(8) . . ?
C24 C17 O11 116.7(8) . . ?
C4 C17 O11 121.8(8) . . ?
C27 C18 C25 117.8(9) . . ?
C27 C18 C39 120.6(11) . . ?
C25 C18 C39 121.3(10) . . ?
C8 C19 C20 121.9(9) . . ?
C19 C20 C26 117.1(9) . . ?
C19 C20 C22 122.7(9) . . ?
C26 C20 C22 120.3(9) . . ?
C15 C21 C24 117.6(8) . . ?
C15 C21 C23 121.1(9) . 12_666 ?
C24 C21 C23 121.1(8) . 12_666 ?
C25 C22 C3 117.2(8) . . ?
C25 C22 C20 122.5(9) . . ?
C3 C22 C20 120.3(8) . . ?
C27 C23 C3 120.1(9) . . ?
C27 C23 C21 120.9(9) . 11_456 ?
C3 C23 C21 119.0(9) . 11_456 ?
C17 C24 C21 122.5(9) . . ?
C22 C25 C18 121.7(9) . . ?
C31 C26 C20 118.4(9) . . ?
C23 C27 C18 121.8(10) . . ?
N1 C28 O9 118.9(16) . . ?
C28 N1 C37 121.6(17) . . ?
C28 N1 C36 117.5(19) . . ?
C37 N1 C36 117.8(18) . . ?
O8 C30 O10 123.4(13) . . ?
O8 C30 C33 116.8(12) . . ?
O10 C30 C33 119.4(13) . . ?
C16 C31 C26 123.5(9) . . ?
O13 C32 C33 128.7(13) . . ?
O13 C32 C38 111.7(12) . . ?
C33 C32 C38 119.4(12) . . ?
C35 C33 C32 127.1(14) . . ?
C35 C33 C30 115.6(14) . . ?
C32 C33 C30 117.2(12) . . ?
C39 C34 C35 126.5(16) 8_665 . ?
C33 C35 C34 110.6(14) . . ?
C39 C38 C32 116.5(15) 8_665 . ?
C34 C39 C38 119.7(12) 6_464 6_464 ?
C34 C39 C18 123.8(13) 6_464 . ?
C38 C39 C18 116.1(16) 6_464 . ?
Cl1 C40 Cl2 112.9(11) . . ?
Cl1 C40 Cl3 110.0(10) . . ?
Cl2 C40 Cl3 105.8(10) . . ?
Cl6 C41 Cl4 118.7(17) . . ?
Cl6 C41 Cl5 100.8(14) . . ?
Cl4 C41 Cl5 102.2(15) . . ?
O2 Zn1 O7 119.8(3) 10_676 . ?
O2 Zn1 O4 122.5(2) 10_676 . ?
O7 Zn1 O4 117.3(3) . . ?
O2 Zn1 O4 98.2(2) 10_676 10_676 ?
O7 Zn1 O4 94.5(2) . 10_676 ?
O4 Zn1 O4 83.6(2) . 10_676 ?
O2 Zn1 O3 80.7(2) 10_676 . ?
O7 Zn1 O3 90.5(3) . . ?
O4 Zn1 O3 92.6(2) . . ?
O4 Zn1 O3 174.7(3) 10_676 . ?
O2 Zn1 Zn1 116.96(18) 10_676 10_676 ?
O7 Zn1 Zn1 110.9(2) . 10_676 ?
O4 Zn1 Zn1 42.30(15) . 10_676 ?
O4 Zn1 Zn1 41.30(15) 10_676 10_676 ?
O3 Zn1 Zn1 134.83(19) . 10_676 ?
O6 Zn2 O8 92.0(3) . . ?
O6 Zn2 O4 100.9(2) . . ?
O8 Zn2 O4 96.5(3) . . ?
O6 Zn2 O5 157.3(3) . . ?
O8 Zn2 O5 90.9(3) . . ?
O4 Zn2 O5 101.1(2) . . ?
O6 Zn2 O1 84.8(3) . . ?
O8 Zn2 O1 173.3(4) . . ?
O4 Zn2 O1 89.9(3) . . ?
O5 Zn2 O1 89.8(3) . . ?
O6 Zn2 O9 77.6(3) . . ?
O8 Zn2 O9 83.3(5) . . ?
O4 Zn2 O9 178.5(3) . . ?
O5 Zn2 O9 80.4(3) . . ?
O1 Zn2 O9 90.2(4) . . ?

_diffrn_measured_fraction_theta_max 0.910
_diffrn_reflns_theta_full        25.44
_diffrn_measured_fraction_theta_full 0.910
_refine_diff_density_max         2.156
_refine_diff_density_min         -1.173
_refine_diff_density_rms         0.185