# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2000
# CCDC Number: 182/1596

data_zn(box)1

#---journal------------------------------

_publ_requested_journal               ' ChemComm'

#---title--------------------------------

_publ_section_title
;
    A Spontaneously Resolved Chiral Molecular Box: 
 A Cyclic Tetranuclear ZnII Complex with DPTZ 
 (DPTZ = 3,6-Di-2-pyridyl-1,2,4,5-tetrazine)
;

#---author-------------------------------

_publ_contact_author
;
     Prof. Mitsuhiko Shionoya
     Department of Chemistry
     School of Science
     The University of Tokyo
     Hongo, Bunkyo-ku, Tokyo 113-0033
     Japan
;
_publ_contact_author_phone     '+81-3-5841-8061'
_publ_contact_author_fax       '+81-3-5841-8061'
_publ_contact_author_email     shionoya@chem.s.u-tokyo.ac.jp

#---data-------------------------------

_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C66 H66 Cl14 N32 O36 Zn4'
_chemical_formula_weight          2641.29

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'
 'Cl'  'Cl'   0.1484   0.1585
 '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            Orthorhombic
_symmetry_space_group_name_H-M    C2221

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

_cell_length_a                    13.6982(17)
_cell_length_b                    30.091(4)
_cell_length_c                    25.195(3)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      10385(2)
_cell_formula_units_Z             4
_cell_measurement_temperature     193(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?

_exptl_crystal_description        ?
_exptl_crystal_colour             ?
_exptl_crystal_size_max           0.20
_exptl_crystal_size_mid           0.15
_exptl_crystal_size_min           0.12
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.689
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              5328
_exptl_absorpt_coefficient_mu     1.368
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   0.7714
_exptl_absorpt_correction_T_max   0.8530
_exptl_absorpt_process_details    ?

_exptl_special_details
;
 ?
;

_diffrn_ambient_temperature       193(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             15576
_diffrn_reflns_av_R_equivalents   0.0327
_diffrn_reflns_av_sigmaI/netI     0.0862
_diffrn_reflns_limit_h_min        -15
_diffrn_reflns_limit_h_max        15
_diffrn_reflns_limit_k_min        -39
_diffrn_reflns_limit_k_max        24
_diffrn_reflns_limit_l_min        -24
_diffrn_reflns_limit_l_max        33
_diffrn_reflns_theta_min          1.58
_diffrn_reflns_theta_max          27.88
_reflns_number_total              10552
_reflns_number_gt                 6744
_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^)+(0.0617P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_abs_structure_details
 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack    0.032(15)
_refine_ls_number_reflns          10552
_refine_ls_number_parameters      691
_refine_ls_number_restraints      1
_refine_ls_R_factor_all           0.0880
_refine_ls_R_factor_gt            0.0499
_refine_ls_wR_factor_ref          0.1218
_refine_ls_wR_factor_gt           0.1105
_refine_ls_goodness_of_fit_ref    0.925
_refine_ls_restrained_S_all       1.082
_refine_ls_shift/su_max           0.017
_refine_ls_shift/su_mean          0.001

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 0.79130(6) 0.35761(2) 0.66306(3) 0.03266(19) Uani 1 1 d . . .
Zn2 Zn 0.77706(5) 0.11986(2) 0.67361(3) 0.02959(18) Uani 1 1 d . . .
O11B O 0.6359(3) 0.12470(15) 0.64600(18) 0.0395(11) Uani 1 1 d . . .
H11B H 0.6273 0.1428 0.6179 0.12(4) Uiso 1 1 d R . .
H21B H 0.6445 0.0994 0.6276 0.12(4) Uiso 1 1 d R . .
O11A O 0.6918(4) 0.35141(17) 0.60112(19) 0.0569(15) Uani 1 1 d . . .
H11A H 0.6839 0.3786 0.5868 0.12(4) Uiso 1 1 d RD . .
H21A H 0.7488 0.3390 0.5913 0.32(12) Uiso 1 1 d RD . .
N11A N 0.6964(4) 0.33943(17) 0.7251(2) 0.0372(13) Uani 1 1 d . . .
C11A C 0.6848(5) 0.2960(2) 0.7359(3) 0.0395(17) Uani 1 1 d . . .
C12A C 0.6271(6) 0.2807(2) 0.7775(3) 0.051(2) Uani 1 1 d . . .
H12A H 0.6191 0.2498 0.7839 0.061 Uiso 1 1 calc R . .
C13A C 0.5818(7) 0.3122(3) 0.8089(3) 0.066(3) Uani 1 1 d . . .
H13A H 0.5441 0.3031 0.8386 0.079 Uiso 1 1 calc R . .
C14A C 0.5911(6) 0.3559(3) 0.7976(3) 0.062(2) Uani 1 1 d . . .
H14A H 0.5591 0.3776 0.8188 0.075 Uiso 1 1 calc R . .
C15A C 0.6471(6) 0.3686(2) 0.7552(3) 0.054(2) Uani 1 1 d . . .
H15A H 0.6513 0.3993 0.7468 0.064 Uiso 1 1 calc R . .
N21A N 0.7263(4) 0.22116(15) 0.70734(19) 0.0305(12) Uani 1 1 d . . .
N22A N 0.7739(4) 0.19533(14) 0.67488(19) 0.0268(11) Uani 1 1 d . . .
N23A N 0.8385(4) 0.25761(17) 0.62938(19) 0.0324(12) Uani 1 1 d . . .
N24A N 0.7930(4) 0.28323(15) 0.66341(19) 0.0285(11) Uani 1 1 d . . .
C21A C 0.7366(5) 0.2645(2) 0.7008(2) 0.0306(14) Uani 1 1 d . . .
C22A C 0.8273(4) 0.21380(18) 0.6352(2) 0.0249(13) Uani 1 1 d . . .
N31A N 0.8571(4) 0.13925(16) 0.60695(19) 0.0319(12) Uani 1 1 d . . .
C31A C 0.8771(5) 0.1827(2) 0.5996(2) 0.0289(14) Uani 1 1 d . . .
C32A C 0.9426(6) 0.1971(2) 0.5615(3) 0.0449(19) Uani 1 1 d . . .
H32A H 0.9558 0.2278 0.5572 0.054 Uiso 1 1 calc R . .
C33A C 0.9888(7) 0.1657(3) 0.5296(3) 0.059(2) Uani 1 1 d . . .
H33A H 1.0336 0.1746 0.5029 0.070 Uiso 1 1 calc R . .
C34A C 0.9685(6) 0.1226(2) 0.5374(3) 0.052(2) Uani 1 1 d . . .
H34A H 1.0004 0.1006 0.5167 0.062 Uiso 1 1 calc R . .
C35A C 0.9010(5) 0.1101(2) 0.5758(3) 0.0399(18) Uani 1 1 d . . .
H35A H 0.8858 0.0794 0.5797 0.048 Uiso 1 1 calc R . .
N11B N 0.7421(4) 0.12154(15) 0.7554(2) 0.0303(11) Uani 1 1 d . . .
C11B C 0.8140(4) 0.12370(18) 0.7915(2) 0.0250(13) Uani 1 1 d . . .
C12B C 0.7965(5) 0.1290(2) 0.8453(2) 0.0404(17) Uani 1 1 d . . .
H12B H 0.8483 0.1303 0.8702 0.049 Uiso 1 1 calc R . .
C13B C 0.6982(5) 0.1323(2) 0.8612(3) 0.0469(19) Uani 1 1 d . . .
H13B H 0.6827 0.1365 0.8976 0.056 Uiso 1 1 calc R . .
C14B C 0.6266(5) 0.1296(2) 0.8253(3) 0.0489(18) Uani 1 1 d . . .
H14B H 0.5603 0.1312 0.8362 0.059 Uiso 1 1 calc R . .
C15B C 0.6495(5) 0.1244(2) 0.7718(3) 0.0380(16) Uani 1 1 d . . .
H15B H 0.5982 0.1227 0.7465 0.046 Uiso 1 1 calc R . .
N21B N 0.9889(4) 0.11994(16) 0.80423(19) 0.0289(11) Uani 1 1 d . . .
N22B N 1.0774(4) 0.12007(17) 0.78280(18) 0.0272(11) Uani 1 1 d . . .
C21B C 0.9141(4) 0.12115(19) 0.7703(2) 0.0259(14) Uani 1 1 d . . .
N11C N 0.9187(4) 0.35960(17) 0.6168(2) 0.0336(13) Uani 1 1 d . . .
C11C C 1.0077(5) 0.36403(19) 0.6401(3) 0.0349(16) Uani 1 1 d . . .
C12C C 1.0942(6) 0.3683(2) 0.6131(3) 0.0458(19) Uani 1 1 d . . .
H12C H 1.1546 0.3709 0.6313 0.055 Uiso 1 1 calc R . .
C13C C 1.0898(7) 0.3685(3) 0.5573(3) 0.061(2) Uani 1 1 d . . .
H13C H 1.1473 0.3723 0.5367 0.073 Uiso 1 1 calc R . .
C14C C 1.0012(7) 0.3633(3) 0.5332(3) 0.059(2) Uani 1 1 d . . .
H14C H 0.9974 0.3624 0.4956 0.071 Uiso 1 1 calc R . .
C15C C 0.9173(6) 0.3592(2) 0.5629(3) 0.0449(18) Uani 1 1 d . . .
H15C H 0.8565 0.3560 0.5451 0.054 Uiso 1 1 calc R . .
N21C N 1.0893(4) 0.36499(16) 0.7258(2) 0.0298(13) Uani 1 1 d . . .
N22C N 1.0815(4) 0.36345(17) 0.7782(2) 0.0317(13) Uani 1 1 d . . .
C21C C 1.0044(5) 0.36424(19) 0.6993(2) 0.0283(14) Uani 1 1 d . . .
N1D N 0.7679(4) 0.42616(16) 0.6676(2) 0.0401(13) Uani 1 1 d . . .
C1D C 0.7639(5) 0.4633(2) 0.6629(3) 0.0385(16) Uani 1 1 d . . .
C2D C 0.7565(6) 0.5114(2) 0.6566(3) 0.059(2) Uani 1 1 d . . .
H2D1 H 0.7367 0.5184 0.6202 0.089 Uiso 1 1 calc R . .
H2D2 H 0.8200 0.5250 0.6640 0.089 Uiso 1 1 calc R . .
H2D3 H 0.7078 0.5231 0.6815 0.089 Uiso 1 1 calc R . .
N1E N 0.7758(4) 0.05179(17) 0.6646(2) 0.0399(13) Uani 1 1 d . . .
C1E C 0.7595(5) 0.0151(2) 0.6615(3) 0.0408(17) Uani 1 1 d . . .
C2E C 0.7364(6) -0.0318(2) 0.6567(3) 0.059(2) Uani 1 1 d . . .
H2E1 H 0.6787 -0.0386 0.6782 0.089 Uiso 1 1 calc R . .
H2E2 H 0.7918 -0.0495 0.6692 0.089 Uiso 1 1 calc R . .
H2E3 H 0.7230 -0.0390 0.6195 0.089 Uiso 1 1 calc R . .
Cl1A Cl 0.73011(15) 0.42569(7) 0.48948(7) 0.0521(5) Uani 1 1 d . . .
O1A O 0.6576(5) 0.4484(2) 0.4605(3) 0.094(2) Uani 1 1 d . . .
O2A O 0.7248(6) 0.4367(2) 0.5444(2) 0.090(2) Uani 1 1 d . . .
O3A O 0.8250(4) 0.4364(2) 0.4704(2) 0.084(2) Uani 1 1 d . . .
O4A O 0.7144(5) 0.3788(2) 0.4843(2) 0.0748(17) Uani 1 1 d . . .
Cl1B Cl 0.55817(15) 0.22901(6) 0.58347(8) 0.0527(5) Uani 1 1 d . . .
O1B O 0.5171(5) 0.2388(2) 0.5333(3) 0.103(3) Uani 1 1 d . . .
O2B O 0.4877(6) 0.2129(2) 0.6189(4) 0.129(3) Uani 1 1 d . . .
O3B O 0.5983(5) 0.2672(2) 0.6047(3) 0.094(2) Uani 1 1 d . . .
O4B O 0.6328(5) 0.1960(2) 0.5766(2) 0.0784(19) Uani 1 1 d . . .
Cl1C Cl 0.0000 0.00763(8) 0.2500 0.0436(6) Uani 1 2 d S . .
O1C O -0.0405(8) -0.0235(3) 0.2171(5) 0.174(5) Uani 1 1 d . . .
O2C O 0.0650(8) 0.0323(3) 0.2229(4) 0.184(6) Uani 1 1 d . . .
Cl1D Cl -0.2430(2) 0.5000 1.0000 0.0671(9) Uani 1 2 d S . .
O1D O -0.1806(8) 0.4676(3) 0.9795(4) 0.163(4) Uani 1 1 d . . .
O2D O -0.2966(8) 0.4821(3) 1.0393(3) 0.153(4) Uani 1 1 d . . .
Cl1E Cl 0.5000 0.01026(8) 0.2500 0.0429(6) Uani 1 2 d S . .
O1E O 0.5846(5) -0.0166(2) 0.2524(3) 0.084(2) Uani 1 1 d . . .
O2E O 0.4963(5) 0.03786(17) 0.2962(2) 0.0666(16) Uani 1 1 d . . .
Cl1F Cl 0.0000 0.24229(10) 0.7500 0.0954(15) Uani 1 2 d S . .
O1F O 0.0468(13) 0.2143(3) 0.7726(8) 0.421(18) Uani 1 1 d . . .
O2F O -0.0514(14) 0.2699(3) 0.7339(9) 0.444(18) Uani 1 1 d . . .
N100 N 0.5362(5) 0.0545(2) 0.6034(3) 0.072(2) Uani 1 1 d . . .
C101 C 0.5053(6) 0.0225(3) 0.5886(3) 0.0473(19) Uani 1 1 d . . .
C102 C 0.4662(6) -0.0191(2) 0.5698(4) 0.061(2) Uani 1 1 d . . .
H10A H 0.5092 -0.0312 0.5423 0.092 Uiso 1 1 calc R . .
H10B H 0.4010 -0.0142 0.5549 0.092 Uiso 1 1 calc R . .
H10C H 0.4619 -0.0401 0.5994 0.092 Uiso 1 1 calc R . .
C201 C -0.0060(11) 0.0643(5) 0.4103(4) 0.110(4) Uani 1 1 d . . .
C202 C 0.0090(9) 0.0185(4) 0.4186(5) 0.094(3) Uani 1 1 d . . .
H20A H 0.0709 0.0140 0.4374 0.141 Uiso 1 1 calc R . .
H20B H 0.0113 0.0031 0.3843 0.141 Uiso 1 1 calc R . .
H20C H -0.0446 0.0064 0.4400 0.141 Uiso 1 1 calc R . .
N200 N -0.0235(16) 0.1004(4) 0.4078(5) 0.233(11) Uani 1 1 d . . .
C300 C -0.2487(18) 0.2618(6) 0.9375(8) 0.297(17) Uani 1 1 d . . .
H300 H -0.1937 0.2778 0.9552 0.357 Uiso 1 1 calc R . .
Cl30 Cl -0.1762(3) 0.25291(12) 0.88014(17) 0.1394(14) Uani 1 1 d . . .
Cl31 Cl -0.3130(2) 0.30944(11) 0.93311(14) 0.1131(11) Uani 1 1 d . . .
Cl32 Cl -0.2507(4) 0.22812(17) 0.9812(2) 0.186(2) Uani 1 1 d . . .

loop_
 _atom_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
Zn1 0.0342(5) 0.0255(3) 0.0383(4) -0.0008(3) -0.0038(4) -0.0028(3)
Zn2 0.0267(4) 0.0273(3) 0.0348(4) 0.0023(3) -0.0021(4) -0.0007(3)
O11B 0.037(3) 0.034(3) 0.047(3) 0.005(2) -0.003(2) -0.001(2)
O11A 0.068(4) 0.049(3) 0.054(3) 0.016(2) -0.028(3) -0.008(3)
N11A 0.033(4) 0.037(3) 0.042(3) -0.007(2) 0.003(3) -0.002(3)
C11A 0.041(5) 0.035(4) 0.041(4) -0.005(3) 0.003(3) 0.001(3)
C12A 0.062(6) 0.040(4) 0.052(5) 0.000(3) 0.027(4) 0.002(4)
C13A 0.082(7) 0.059(5) 0.057(5) 0.000(4) 0.034(5) -0.004(5)
C14A 0.062(6) 0.050(5) 0.075(6) -0.027(5) 0.029(5) 0.000(4)
C15A 0.069(6) 0.041(4) 0.050(4) -0.015(4) 0.009(4) -0.001(4)
N21A 0.030(3) 0.029(2) 0.032(3) 0.000(2) 0.000(3) -0.005(2)
N22A 0.022(3) 0.028(2) 0.031(3) -0.003(2) 0.001(3) -0.004(2)
N23A 0.034(3) 0.033(3) 0.031(3) -0.001(2) 0.003(2) 0.001(3)
N24A 0.027(3) 0.029(2) 0.029(3) -0.004(2) -0.001(3) 0.002(2)
C21A 0.029(4) 0.038(3) 0.025(3) -0.002(3) -0.001(3) -0.001(3)
C22A 0.026(4) 0.025(3) 0.024(3) -0.001(2) -0.002(3) 0.001(3)
N31A 0.034(3) 0.030(3) 0.032(3) -0.002(2) -0.005(2) 0.002(3)
C31A 0.032(4) 0.030(3) 0.025(3) 0.004(3) -0.005(3) -0.002(3)
C32A 0.050(5) 0.039(4) 0.045(4) 0.002(3) 0.016(4) 0.006(4)
C33A 0.067(6) 0.056(5) 0.053(5) -0.003(4) 0.029(4) 0.004(4)
C34A 0.061(6) 0.040(4) 0.054(5) -0.009(4) 0.016(4) 0.011(4)
C35A 0.047(5) 0.029(4) 0.043(4) -0.003(3) 0.005(3) 0.007(3)
N11B 0.016(3) 0.033(2) 0.041(3) 0.005(2) 0.000(2) 0.000(2)
C11B 0.020(4) 0.022(3) 0.033(3) 0.003(2) 0.003(3) -0.001(2)
C12B 0.038(5) 0.047(4) 0.036(3) 0.002(3) 0.004(3) 0.006(3)
C13B 0.042(5) 0.059(5) 0.040(4) 0.003(3) 0.011(4) 0.001(4)
C14B 0.030(4) 0.060(5) 0.056(5) -0.001(4) 0.011(4) -0.004(3)
C15B 0.020(4) 0.046(4) 0.047(4) 0.004(3) 0.001(3) 0.001(3)
N21B 0.025(3) 0.030(3) 0.032(3) -0.001(2) -0.001(2) 0.002(3)
N22B 0.018(3) 0.031(3) 0.032(3) -0.003(2) -0.001(2) -0.002(2)
C21B 0.023(4) 0.019(3) 0.036(3) 0.002(3) -0.002(3) -0.001(3)
N11C 0.038(4) 0.028(3) 0.035(3) -0.007(2) -0.004(3) -0.004(3)
C11C 0.038(5) 0.025(3) 0.042(4) -0.005(3) -0.001(3) 0.001(3)
C12C 0.039(5) 0.055(5) 0.044(4) -0.006(3) -0.001(3) -0.005(4)
C13C 0.060(6) 0.075(6) 0.047(5) -0.005(4) 0.014(4) 0.012(5)
C14C 0.071(7) 0.069(5) 0.036(4) -0.007(4) 0.005(4) 0.019(5)
C15C 0.053(5) 0.045(4) 0.037(4) -0.007(3) -0.009(4) 0.002(4)
N21C 0.025(3) 0.029(3) 0.036(3) 0.000(2) 0.000(2) 0.000(2)
N22C 0.034(4) 0.029(3) 0.032(3) 0.001(2) -0.004(3) -0.001(3)
C21C 0.028(4) 0.023(3) 0.034(3) -0.004(3) -0.002(3) 0.000(3)
N1D 0.040(4) 0.032(3) 0.048(3) -0.001(3) -0.003(3) 0.003(3)
C1D 0.035(4) 0.034(3) 0.046(4) -0.005(3) -0.012(3) 0.002(3)
C2D 0.076(7) 0.028(3) 0.074(5) 0.009(3) -0.003(5) -0.002(4)
N1E 0.039(4) 0.035(3) 0.045(3) 0.005(3) 0.002(3) -0.001(3)
C1E 0.039(5) 0.039(4) 0.045(4) 0.004(3) -0.001(3) 0.000(3)
C2E 0.066(6) 0.033(3) 0.079(6) -0.003(4) -0.002(5) 0.003(4)
Cl1A 0.0471(13) 0.0641(12) 0.0452(10) 0.0091(9) -0.0068(9) -0.0025(10)
O1A 0.082(5) 0.100(5) 0.100(5) 0.049(4) -0.038(4) 0.000(4)
O2A 0.114(6) 0.115(5) 0.043(3) -0.006(3) 0.003(4) 0.024(5)
O3A 0.051(4) 0.116(6) 0.084(5) -0.009(4) 0.021(3) -0.024(4)
O4A 0.082(4) 0.073(4) 0.069(4) 0.009(3) -0.019(3) -0.021(4)
Cl1B 0.0468(13) 0.0459(11) 0.0655(13) 0.0118(9) -0.0184(10) -0.0014(9)
O1B 0.120(6) 0.102(5) 0.086(5) -0.009(4) -0.065(4) 0.048(5)
O2B 0.085(6) 0.097(5) 0.203(9) 0.075(6) 0.050(6) 0.005(5)
O3B 0.112(6) 0.070(4) 0.099(5) -0.022(4) 0.000(4) -0.021(4)
O4B 0.083(5) 0.073(4) 0.079(4) 0.019(3) -0.013(4) 0.031(3)
Cl1C 0.0400(16) 0.0396(13) 0.0512(15) 0.000 -0.0023(14) 0.000
O1C 0.206(12) 0.113(7) 0.204(11) -0.026(7) -0.078(9) -0.046(7)
O2C 0.233(12) 0.095(6) 0.224(11) -0.042(7) 0.149(10) -0.085(7)
Cl1D 0.045(2) 0.103(3) 0.0524(17) 0.0185(17) 0.000 0.000
O1D 0.165(10) 0.167(9) 0.159(9) -0.028(7) 0.023(8) 0.073(8)
O2D 0.208(11) 0.128(7) 0.123(7) 0.025(5) 0.088(7) -0.051(7)
Cl1E 0.0438(17) 0.0355(13) 0.0495(15) 0.000 0.0051(13) 0.000
O1E 0.078(5) 0.095(5) 0.078(4) -0.009(4) 0.003(4) 0.053(4)
O2E 0.075(4) 0.054(3) 0.071(4) -0.023(3) 0.001(3) 0.012(3)
Cl1F 0.093(3) 0.0265(13) 0.167(4) 0.000 -0.099(3) 0.000
O1F 0.49(3) 0.051(5) 0.72(4) -0.016(11) -0.54(3) 0.035(9)
O2F 0.51(3) 0.060(6) 0.76(4) -0.042(11) -0.58(3) 0.061(10)
N100 0.062(6) 0.067(5) 0.086(6) -0.029(4) -0.005(4) -0.015(4)
C101 0.037(5) 0.049(4) 0.056(5) 0.000(4) -0.006(4) -0.002(4)
C102 0.062(7) 0.044(4) 0.078(6) -0.010(4) -0.009(5) -0.011(4)
C201 0.167(13) 0.111(10) 0.053(6) -0.002(7) -0.040(7) 0.015(10)
C202 0.076(8) 0.112(9) 0.094(8) 0.013(7) 0.001(7) 0.015(7)
N200 0.50(3) 0.109(9) 0.086(8) -0.001(7) -0.111(13) 0.087(14)
C300 0.45(3) 0.157(14) 0.28(2) 0.144(16) 0.29(2) 0.18(2)
Cl30 0.134(3) 0.114(3) 0.171(4) -0.003(2) 0.023(3) 0.030(2)
Cl31 0.083(2) 0.101(2) 0.155(3) 0.015(2) 0.028(2) -0.0035(16)
Cl32 0.184(5) 0.197(5) 0.178(4) 0.070(4) -0.045(4) 0.023(4)

_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 O11A 2.081(5) . ?
Zn1 N1D 2.090(5) . ?
Zn1 N11C 2.099(6) . ?
Zn1 N11A 2.105(5) . ?
Zn1 N24A 2.239(5) . ?
Zn1 N22C 2.293(5) 3_756 ?
Zn2 O11B 2.061(4) . ?
Zn2 N1E 2.061(5) . ?
Zn2 N31A 2.089(5) . ?
Zn2 N11B 2.116(5) . ?
Zn2 N22A 2.272(4) . ?
Zn2 N22B 2.276(5) 3_756 ?
N11A C15A 1.343(8) . ?
N11A C11A 1.344(8) . ?
C11A C12A 1.391(9) . ?
C11A C21A 1.479(8) . ?
C12A C13A 1.383(10) . ?
C13A C14A 1.352(11) . ?
C14A C15A 1.370(11) . ?
N21A N22A 1.303(6) . ?
N21A C21A 1.322(7) . ?
N22A C22A 1.357(7) . ?
N23A N24A 1.311(7) . ?
N23A C22A 1.335(7) . ?
N24A C21A 1.342(7) . ?
C22A C31A 1.465(8) . ?
N31A C35A 1.323(8) . ?
N31A C31A 1.349(7) . ?
C31A C32A 1.382(9) . ?
C32A C33A 1.392(10) . ?
C33A C34A 1.340(10) . ?
C34A C35A 1.389(10) . ?
N11B C15B 1.338(8) . ?
N11B C11B 1.343(7) . ?
C11B C12B 1.384(8) . ?
C11B C21B 1.473(8) . ?
C12B C13B 1.409(10) . ?
C13B C14B 1.336(10) . ?
C14B C15B 1.392(10) . ?
N21B N22B 1.326(7) . ?
N21B C21B 1.334(7) . ?
N22B C21B 1.344(7) 3_756 ?
N22B Zn2 2.276(5) 3_756 ?
C21B N22B 1.344(7) 3_756 ?
N11C C11C 1.360(8) . ?
N11C C15C 1.360(8) . ?
C11C C12C 1.373(10) . ?
C11C C21C 1.491(8) . ?
C12C C13C 1.407(10) . ?
C13C C14C 1.366(12) . ?
C14C C15C 1.377(11) . ?
N21C N22C 1.326(7) . ?
N21C C21C 1.341(8) . ?
N22C C21C 1.307(8) 3_756 ?
N22C Zn1 2.293(5) 3_756 ?
C21C N22C 1.307(8) 3_756 ?
N1D C1D 1.125(7) . ?
C1D C2D 1.459(9) . ?
N1E C1E 1.129(8) . ?
C1E C2E 1.453(9) . ?
Cl1A O1A 1.409(6) . ?
Cl1A O3A 1.422(6) . ?
Cl1A O2A 1.424(5) . ?
Cl1A O4A 1.434(6) . ?
Cl1B O3B 1.383(6) . ?
Cl1B O2B 1.402(7) . ?
Cl1B O1B 1.415(6) . ?
Cl1B O4B 1.436(6) . ?
Cl1C O2C 1.346(8) 3 ?
Cl1C O2C 1.346(8) . ?
Cl1C O1C 1.368(9) . ?
Cl1C O1C 1.368(9) 3 ?
Cl1D O2D 1.344(7) . ?
Cl1D O2D 1.344(7) 4_567 ?
Cl1D O1D 1.396(9) 4_567 ?
Cl1D O1D 1.396(9) . ?
Cl1E O1E 1.415(6) . ?
Cl1E O1E 1.415(6) 3_655 ?
Cl1E O2E 1.431(5) . ?
Cl1E O2E 1.431(5) 3_655 ?
Cl1F O2F 1.163(8) 3_556 ?
Cl1F O2F 1.163(8) . ?
Cl1F O1F 1.202(9) . ?
Cl1F O1F 1.202(9) 3_556 ?
O1F O2F 1.683(12) 3_556 ?
O1F O1F 1.715(18) 3_556 ?
O2F O2F 1.63(2) 3_556 ?
O2F O1F 1.683(12) 3_556 ?
N100 C101 1.116(9) . ?
C101 C102 1.442(10) . ?
C201 N200 1.115(15) . ?
C201 C202 1.410(15) . ?
C300 Cl32 1.496(14) . ?
C300 Cl31 1.686(14) . ?
C300 Cl30 1.775(14) . ?

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
O11A Zn1 N1D 91.7(2) . . ?
O11A Zn1 N11C 97.6(2) . . ?
N1D Zn1 N11C 97.5(2) . . ?
O11A Zn1 N11A 97.4(2) . . ?
N1D Zn1 N11A 96.9(2) . . ?
N11C Zn1 N11A 158.9(2) . . ?
O11A Zn1 N24A 85.41(19) . . ?
N1D Zn1 N24A 171.1(2) . . ?
N11C Zn1 N24A 91.28(19) . . ?
N11A Zn1 N24A 75.13(19) . . ?
O11A Zn1 N22C 171.5(2) . 3_756 ?
N1D Zn1 N22C 90.3(2) . 3_756 ?
N11C Zn1 N22C 73.99(19) . 3_756 ?
N11A Zn1 N22C 90.6(2) . 3_756 ?
N24A Zn1 N22C 93.80(18) . 3_756 ?
O11B Zn2 N1E 91.5(2) . . ?
O11B Zn2 N31A 101.63(19) . . ?
N1E Zn2 N31A 101.2(2) . . ?
O11B Zn2 N11B 96.58(19) . . ?
N1E Zn2 N11B 97.41(19) . . ?
N31A Zn2 N11B 153.51(19) . . ?
O11B Zn2 N22A 85.21(18) . . ?
N1E Zn2 N22A 174.28(19) . . ?
N31A Zn2 N22A 75.05(18) . . ?
N11B Zn2 N22A 87.60(17) . . ?
O11B Zn2 N22B 170.01(18) . 3_756 ?
N1E Zn2 N22B 93.6(2) . 3_756 ?
N31A Zn2 N22B 85.83(19) . 3_756 ?
N11B Zn2 N22B 74.23(18) . 3_756 ?
N22A Zn2 N22B 90.39(18) . 3_756 ?
C15A N11A C11A 117.4(6) . . ?
C15A N11A Zn1 124.1(5) . . ?
C11A N11A Zn1 118.5(4) . . ?
N11A C11A C12A 123.0(6) . . ?
N11A C11A C21A 116.4(6) . . ?
C12A C11A C21A 120.6(6) . . ?
C13A C12A C11A 117.2(7) . . ?
C14A C13A C12A 120.3(7) . . ?
C13A C14A C15A 119.3(7) . . ?
N11A C15A C14A 122.7(7) . . ?
N22A N21A C21A 117.2(5) . . ?
N21A N22A C22A 119.2(5) . . ?
N21A N22A Zn2 127.9(4) . . ?
C22A N22A Zn2 112.9(4) . . ?
N24A N23A C22A 117.0(5) . . ?
N23A N24A C21A 119.1(5) . . ?
N23A N24A Zn1 126.2(4) . . ?
C21A N24A Zn1 114.6(4) . . ?
N21A C21A N24A 124.2(5) . . ?
N21A C21A C11A 120.5(6) . . ?
N24A C21A C11A 115.3(5) . . ?
N23A C22A N22A 123.2(5) . . ?
N23A C22A C31A 120.6(5) . . ?
N22A C22A C31A 116.1(5) . . ?
C35A N31A C31A 118.0(6) . . ?
C35A N31A Zn2 122.0(4) . . ?
C31A N31A Zn2 119.2(4) . . ?
N31A C31A C32A 122.0(6) . . ?
N31A C31A C22A 116.1(5) . . ?
C32A C31A C22A 121.9(6) . . ?
C31A C32A C33A 118.9(7) . . ?
C34A C33A C32A 118.5(7) . . ?
C33A C34A C35A 120.2(7) . . ?
N31A C35A C34A 122.3(6) . . ?
C15B N11B C11B 118.9(5) . . ?
C15B N11B Zn2 121.2(4) . . ?
C11B N11B Zn2 119.7(4) . . ?
N11B C11B C12B 122.8(6) . . ?
N11B C11B C21B 115.7(5) . . ?
C12B C11B C21B 121.5(6) . . ?
C11B C12B C13B 116.9(6) . . ?
C14B C13B C12B 120.3(6) . . ?
C13B C14B C15B 119.8(7) . . ?
N11B C15B C14B 121.4(7) . . ?
N22B N21B C21B 116.2(5) . . ?
N21B N22B C21B 119.0(5) . 3_756 ?
N21B N22B Zn2 127.1(4) . 3_756 ?
C21B N22B Zn2 113.9(4) 3_756 3_756 ?
N21B C21B N22B 124.8(6) . 3_756 ?
N21B C21B C11B 118.9(5) . . ?
N22B C21B C11B 116.3(5) 3_756 . ?
C11C N11C C15C 116.5(6) . . ?
C11C N11C Zn1 120.6(4) . . ?
C15C N11C Zn1 122.9(5) . . ?
N11C C11C C12C 124.6(6) . . ?
N11C C11C C21C 113.9(6) . . ?
C12C C11C C21C 121.5(7) . . ?
C11C C12C C13C 117.4(7) . . ?
C14C C13C C12C 118.8(8) . . ?
C13C C14C C15C 120.7(7) . . ?
N11C C15C C14C 122.0(7) . . ?
N22C N21C C21C 115.2(5) . . ?
C21C N22C N21C 120.3(5) 3_756 . ?
C21C N22C Zn1 113.9(4) 3_756 3_756 ?
N21C N22C Zn1 125.8(4) . 3_756 ?
N22C C21C N21C 124.4(5) 3_756 . ?
N22C C21C C11C 117.5(6) 3_756 . ?
N21C C21C C11C 118.1(6) . . ?
C1D N1D Zn1 169.0(6) . . ?
N1D C1D C2D 178.8(8) . . ?
C1E N1E Zn2 168.8(6) . . ?
N1E C1E C2E 178.6(8) . . ?
O1A Cl1A O3A 111.1(4) . . ?
O1A Cl1A O2A 110.8(4) . . ?
O3A Cl1A O2A 108.8(4) . . ?
O1A Cl1A O4A 108.9(4) . . ?
O3A Cl1A O4A 109.2(4) . . ?
O2A Cl1A O4A 108.1(4) . . ?
O3B Cl1B O2B 108.4(5) . . ?
O3B Cl1B O1B 109.3(5) . . ?
O2B Cl1B O1B 111.6(5) . . ?
O3B Cl1B O4B 109.8(4) . . ?
O2B Cl1B O4B 109.1(4) . . ?
O1B Cl1B O4B 108.7(4) . . ?
O2C Cl1C O2C 113.1(8) 3 . ?
O2C Cl1C O1C 114.6(8) 3 . ?
O2C Cl1C O1C 109.7(7) . . ?
O2C Cl1C O1C 109.7(7) 3 3 ?
O2C Cl1C O1C 114.6(8) . 3 ?
O1C Cl1C O1C 93.7(9) . 3 ?
O2D Cl1D O2D 113.9(10) . 4_567 ?
O2D Cl1D O1D 110.0(6) . 4_567 ?
O2D Cl1D O1D 109.1(6) 4_567 4_567 ?
O2D Cl1D O1D 109.1(6) . . ?
O2D Cl1D O1D 110.0(6) 4_567 . ?
O1D Cl1D O1D 104.5(10) 4_567 . ?
O1E Cl1E O1E 110.2(6) . 3_655 ?
O1E Cl1E O2E 109.1(4) . . ?
O1E Cl1E O2E 109.7(4) 3_655 . ?
O1E Cl1E O2E 109.7(4) . 3_655 ?
O1E Cl1E O2E 109.1(4) 3_655 3_655 ?
O2E Cl1E O2E 109.1(5) . 3_655 ?
O2F Cl1F O2F 88.7(11) 3_556 . ?
O2F Cl1F O1F 90.7(6) 3_556 . ?
O2F Cl1F O1F 171.7(18) . . ?
O2F Cl1F O1F 171.7(19) 3_556 3_556 ?
O2F Cl1F O1F 90.7(6) . 3_556 ?
O1F Cl1F O1F 91.0(9) . 3_556 ?
Cl1F O1F O2F 43.7(4) . 3_556 ?
Cl1F O1F O1F 44.5(4) . 3_556 ?
O2F O1F O1F 87.9(5) 3_556 3_556 ?
Cl1F O2F O2F 45.6(5) . 3_556 ?
Cl1F O2F O1F 45.6(4) . 3_556 ?
O2F O2F O1F 90.9(6) 3_556 3_556 ?
N100 C101 C102 179.2(10) . . ?
N200 C201 C202 173.4(18) . . ?
Cl32 C300 Cl31 128.0(9) . . ?
Cl32 C300 Cl30 120.5(9) . . ?
Cl31 C300 Cl30 111.5(8) . . ?

_diffrn_measured_fraction_theta_max    0.916
_diffrn_reflns_theta_full              27.88
_diffrn_measured_fraction_theta_full   0.916
_refine_diff_density_max    0.545
_refine_diff_density_min   -0.576
_refine_diff_density_rms    0.083


#====END