# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_shi
_journal_name_full               CrystEngComm
_journal_coden_cambridge         1350
#====================================================================

# 1. SUBMISSION DETAILS

_publ_contact_author             
;
Shi,Zhan
College of Chemistry
Jilin University
Changchun, 130012
P. R. China
;
_publ_contact_author_phone       86-431-85168317
_publ_contact_author_fax         86-431-85168624
_publ_contact_author_email       zshi@mail.jlu.edu.cn
_publ_requested_coeditor_name    ?

#=======================================================================

# 3. TITLE AND AUTHOR LIST

_publ_section_title              
;
Influence of noncovalent intermolecular interactions on crystal
packing: syntheses and crystal structures of three layered
Zn(II)/1, 2, 4-triazole/carboxylate coordination polymers
;

loop_
_publ_author_name
_publ_author_address
'Zhe Song'
; College of Chemistry
Jilin University
Changchun, 130012
P. R. China
;
'Hongze Gao'
; College of Chemistry
Jilin University
Changchun, 130012
P. R. China
;
'Guanghua Li'
; College of Chemistry
Jilin University
Changchun, 130012
P. R. China
;
'Yang Yu'
; College of Chemistry
Jilin University
Changchun, 130012
P. R. China
;
'Zhan Shi'
; College of Chemistry
Jilin University
Changchun, 130012
P. R. China
;
'Shouhua Feng'
; College of Chemistry
Jilin University
Changchun, 130012
P. R. China
;
_publ_contact_author_name        Shi,Zhan
#============================================================
data_compound1
_database_code_depnum_ccdc_archive 'CCDC 717414'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C10 H7 N3 O4 Zn'
_chemical_formula_sum            'C10 H7 N3 O4 Zn'
_chemical_formula_weight         298.56

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           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c
_symmetry_space_group_name_Hall  -P2ybc

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

_cell_length_a                   11.2948(2)
_cell_length_b                   9.6915(2)
_cell_length_c                   10.2869(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.8560(10)
_cell_angle_gamma                90.00
_cell_volume                     1115.47(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2755
_cell_measurement_theta_min      1.82
_cell_measurement_theta_max      28.28

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             600
_exptl_absorpt_coefficient_mu    2.212
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6351
_exptl_absorpt_correction_T_max  0.7144
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            7904
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.82
_diffrn_reflns_theta_max         28.28
_reflns_number_total             2755
_reflns_number_gt                2376
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.0336P)²+0.2429P] where P=(Fo²+2Fc²)/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         2755
_refine_ls_number_parameters     191
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0216
_refine_ls_wR_factor_ref         0.0620
_refine_ls_wR_factor_gt          0.0587
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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 -0.397360(16) 0.406536(17) -0.106640(16) 0.02539(7) Uani 1 1 d . . .
O1 O -0.22324(11) 0.24688(16) -0.06240(15) 0.0497(4) Uani 1 1 d . . .
O2 O -0.23432(11) 0.45627(14) -0.14322(14) 0.0400(3) Uani 1 1 d . . .
O3 O 0.15136(13) 0.00498(18) -0.0083(2) 0.0640(5) Uani 1 1 d . . .
O4 O 0.32683(12) 0.09944(15) -0.02730(17) 0.0522(4) Uani 1 1 d . . .
N1 N -0.44543(12) 0.15902(13) -0.43679(12) 0.0273(3) Uani 1 1 d . . .
N2 N -0.51729(13) 0.08949(13) -0.36189(14) 0.0295(3) Uani 1 1 d . . .
N3 N -0.45722(12) 0.28135(14) -0.25724(13) 0.0291(3) Uani 1 1 d . . .
C1 C -0.41241(16) 0.27270(18) -0.37112(16) 0.0339(4) Uani 1 1 d . . .
C2 C -0.52150(17) 0.16563(18) -0.25670(17) 0.0359(4) Uani 1 1 d . . .
C3 C -0.04278(15) 0.34808(19) -0.11829(17) 0.0348(4) Uani 1 1 d . . .
C4 C 0.02554(15) 0.2350(2) -0.07355(19) 0.0369(4) Uani 1 1 d . . .
C5 C 0.14801(15) 0.2317(2) -0.08187(18) 0.0358(4) Uani 1 1 d . . .
C6 C 0.20114(17) 0.3444(2) -0.1345(2) 0.0426(4) Uani 1 1 d . . .
C7 C 0.13319(18) 0.4581(2) -0.1787(2) 0.0473(5) Uani 1 1 d . . .
C8 C 0.01127(17) 0.4599(2) -0.1707(2) 0.0417(4) Uani 1 1 d . . .
C9 C -0.17403(15) 0.3487(2) -0.10700(17) 0.0362(4) Uani 1 1 d . . .
C10 C 0.21951(16) 0.1076(2) -0.03587(19) 0.0390(4) Uani 1 1 d . . .
H1 H -0.3648(19) 0.342(2) -0.403(2) 0.048(6) Uiso 1 1 d . . .
H2 H -0.5608(18) 0.145(2) -0.188(2) 0.042(5) Uiso 1 1 d . . .
H3 H 0.183(2) -0.065(3) 0.017(3) 0.067(8) Uiso 1 1 d . . .
H4 H -0.0055(18) 0.162(2) -0.044(2) 0.039(5) Uiso 1 1 d . . .
H6 H 0.284(2) 0.341(2) -0.141(2) 0.054(6) Uiso 1 1 d . . .
H7 H 0.1735(18) 0.537(2) -0.216(2) 0.044(6) Uiso 1 1 d . . .
H8 H -0.0314(19) 0.536(2) -0.197(2) 0.046(6) Uiso 1 1 d . . .


_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 1.9886(13) . ?
Zn1 N1 2.0026(12) 4_566 ?
Zn1 N3 2.0106(13) . ?
Zn1 N2 2.0231(13) 2_454 ?
Zn1 C9 2.5845(17) . ?
O1 C9 1.250(2) . ?
O2 C9 1.273(2) . ?
O3 C10 1.312(2) . ?
O3 H3 0.79(3) . ?
O4 C10 1.206(2) . ?
N1 C1 1.319(2) . ?
N1 N2 1.3702(17) . ?
N1 Zn1 2.0026(12) 4_565 ?
N2 C2 1.316(2) . ?
N2 Zn1 2.0231(13) 2_444 ?
N3 C2 1.336(2) . ?
N3 C1 1.341(2) . ?
C1 H1 0.95(2) . ?
C2 H2 0.90(2) . ?
C3 C4 1.383(3) . ?
C3 C8 1.388(3) . ?
C3 C9 1.503(2) . ?
C4 C5 1.398(2) . ?
C4 H4 0.86(2) . ?
C5 C6 1.391(3) . ?
C5 C10 1.490(3) . ?
C6 C7 1.383(3) . ?
C6 H6 0.95(2) . ?
C7 C8 1.391(3) . ?
C7 H7 0.99(2) . ?
C8 H8 0.90(2) . ?

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 N1 127.63(6) . 4_566 ?
O2 Zn1 N3 102.89(5) . . ?
N1 Zn1 N3 112.21(6) 4_566 . ?
O2 Zn1 N2 100.99(5) . 2_454 ?
N1 Zn1 N2 103.74(5) 4_566 2_454 ?
N3 Zn1 N2 107.63(6) . 2_454 ?
O2 Zn1 C9 28.73(6) . . ?
N1 Zn1 C9 108.27(6) 4_566 . ?
N3 Zn1 C9 95.36(6) . . ?
N2 Zn1 C9 129.33(6) 2_454 . ?
C9 O2 Zn1 102.61(12) . . ?
C10 O3 H3 118(2) . . ?
C1 N1 N2 105.69(12) . . ?
C1 N1 Zn1 128.34(11) . 4_565 ?
N2 N1 Zn1 125.92(10) . 4_565 ?
C2 N2 N1 106.11(12) . . ?
C2 N2 Zn1 123.58(11) . 2_444 ?
N1 N2 Zn1 130.31(10) . 2_444 ?
C2 N3 C1 102.78(13) . . ?
C2 N3 Zn1 128.97(11) . . ?
C1 N3 Zn1 125.70(11) . . ?
N1 C1 N3 112.68(14) . . ?
N1 C1 H1 123.3(13) . . ?
N3 C1 H1 123.9(13) . . ?
N2 C2 N3 112.73(14) . . ?
N2 C2 H2 126.4(14) . . ?
N3 C2 H2 120.8(14) . . ?
C4 C3 C8 119.53(17) . . ?
C4 C3 C9 119.27(17) . . ?
C8 C3 C9 121.19(17) . . ?
C3 C4 C5 120.63(17) . . ?
C3 C4 H4 122.1(14) . . ?
C5 C4 H4 117.2(14) . . ?
C6 C5 C4 119.29(17) . . ?
C6 C5 C10 120.92(15) . . ?
C4 C5 C10 119.79(16) . . ?
C7 C6 C5 120.24(17) . . ?
C7 C6 H6 120.8(14) . . ?
C5 C6 H6 118.9(14) . . ?
C6 C7 C8 119.98(19) . . ?
C6 C7 H7 118.5(12) . . ?
C8 C7 H7 121.6(12) . . ?
C3 C8 C7 120.33(19) . . ?
C3 C8 H8 120.6(14) . . ?
C7 C8 H8 119.0(14) . . ?
O1 C9 O2 120.47(16) . . ?
O1 C9 C3 121.21(16) . . ?
O2 C9 C3 118.32(17) . . ?
O1 C9 Zn1 71.80(9) . . ?
O2 C9 Zn1 48.67(8) . . ?
C3 C9 Zn1 166.97(14) . . ?
O4 C10 O3 123.26(18) . . ?
O4 C10 C5 124.87(18) . . ?
O3 C10 C5 111.85(15) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3 O1 0.79(3) 1.87(3) 2.643(2) 167(3) 3

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.053
#============================================================
data_compound2
_database_code_depnum_ccdc_archive 'CCDC 717415'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C36 H25 F4 N12 O8.50 Zn4'
_chemical_formula_sum            'C36 H25 F4 N12 O8.50 Zn4'
_chemical_formula_weight         1099.16

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'
F F 0.0171 0.0103 '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                   9.7277(3)
_cell_length_b                   9.7907(3)
_cell_length_c                   23.6034(10)
_cell_angle_alpha                78.835(2)
_cell_angle_beta                 78.848(2)
_cell_angle_gamma                88.953(2)
_cell_volume                     2163.39(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10652
_cell_measurement_theta_min      2.13
_cell_measurement_theta_max      28.33

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1098
_exptl_absorpt_coefficient_mu    2.273
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5551
_exptl_absorpt_correction_T_max  0.6744
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            15843
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0998
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.13
_diffrn_reflns_theta_max         28.33
_reflns_number_total             10652
_reflns_number_gt                6230
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.0985P)²+1.1057P] where P=(Fo²+2Fc²)/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         10652
_refine_ls_number_parameters     595
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.1204
_refine_ls_R_factor_gt           0.0656
_refine_ls_wR_factor_ref         0.2021
_refine_ls_wR_factor_gt          0.1690
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.044
_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 0.59403(7) 1.40484(7) -0.05748(3) 0.02589(18) Uani 1 1 d . . .
Zn2 Zn 0.95219(7) 0.90072(7) -0.05462(3) 0.02491(18) Uani 1 1 d . . .
Zn3 Zn -0.10406(7) 0.45526(7) 0.44571(3) 0.02528(18) Uani 1 1 d . . .
Zn4 Zn -0.40545(7) -0.09416(7) 0.55802(3) 0.02640(19) Uani 1 1 d . . .
F1 F 0.6562(9) 1.4261(9) -0.4065(4) 0.123(3) Uani 1 1 d U . .
F2 F 1.0931(9) 0.9861(9) -0.4110(4) 0.131(3) Uani 1 1 d U . .
F3 F -0.0985(9) 0.7381(9) 0.0984(4) 0.130(3) Uani 1 1 d U . .
F4 F -0.4907(8) -0.1195(8) 0.9084(4) 0.112(2) Uani 1 1 d U . .
O1 O 0.6223(6) 1.4710(6) -0.1429(2) 0.0541(14) Uani 1 1 d . . .
O2 O 0.5519(6) 1.2521(6) -0.1292(2) 0.0503(14) Uani 1 1 d . . .
O3 O 0.9835(6) 0.9746(5) -0.1387(2) 0.0465(13) Uani 1 1 d . . .
O4 O 1.0613(6) 0.7625(6) -0.1376(3) 0.0555(15) Uani 1 1 d . . .
O5 O -0.0448(6) 0.4959(6) 0.3601(2) 0.0471(13) Uani 1 1 d . . .
O6 O -0.2595(6) 0.5746(6) 0.3754(3) 0.0542(14) Uani 1 1 d . . .
O7 O -0.2745(6) -0.0605(6) 0.6356(3) 0.0569(15) Uani 1 1 d . . .
O8 O -0.4917(6) -0.1218(6) 0.6414(2) 0.0555(15) Uani 1 1 d . . .
O1W O 1.281(3) 0.564(2) -0.1129(10) 0.055(6) Uani 0.25 1 d P . .
O2W O -0.408(3) 0.831(3) 0.3883(13) 0.090(11) Uani 0.25 1 d P . .
N1 N 0.8539(5) 1.0686(5) -0.0261(2) 0.0263(11) Uani 1 1 d . . .
N2 N 0.8880(5) 1.1424(5) 0.0125(2) 0.0275(11) Uani 1 1 d . . .
N3 N 0.7271(5) 1.2574(5) -0.0303(2) 0.0292(12) Uani 1 1 d . . .
N4 N 0.3994(5) 1.3608(5) -0.0115(2) 0.0275(11) Uani 1 1 d . . .
N5 N 0.3347(5) 1.4262(5) 0.0325(2) 0.0297(12) Uani 1 1 d . . .
N6 N 0.2008(5) 1.2475(5) 0.0302(2) 0.0302(12) Uani 1 1 d . . .
N7 N -0.3590(5) 0.0977(5) 0.5125(2) 0.0280(11) Uani 1 1 d . . .
N8 N -0.4292(5) 0.1668(5) 0.4707(3) 0.0307(12) Uani 1 1 d . . .
N9 N -0.2496(5) 0.3008(5) 0.4726(2) 0.0305(12) Uani 1 1 d . . .
N10 N 0.0691(5) 0.3590(5) 0.4702(2) 0.0283(12) Uani 1 1 d . . .
N11 N 0.1411(5) 0.3878(5) 0.5106(2) 0.0264(11) Uani 1 1 d . . .
N12 N 0.2554(5) 0.2265(6) 0.4677(3) 0.0308(12) Uani 1 1 d . . .
C1 C 0.7574(7) 1.1396(6) -0.0513(3) 0.0298(14) Uani 1 1 d . . .
H1 H 0.7161 1.1120 -0.0798 0.100 Uiso 1 1 calc . . .
C2 C 0.8092(7) 1.2541(6) 0.0093(3) 0.0310(14) Uani 1 1 d . . .
H2 H 0.8107 1.3220 0.0318 0.100 Uiso 1 1 calc . . .
C3 C 0.3160(7) 1.2566(6) -0.0115(3) 0.0296(14) Uani 1 1 d . . .
H3 H 0.3353 1.1959 -0.0377 0.100 Uiso 1 1 calc . . .
C4 C 0.2156(6) 1.3553(7) 0.0558(3) 0.0335(15) Uani 1 1 d . . .
H4 H 0.1496 1.3782 0.0865 0.100 Uiso 1 1 calc . . .
C5 C 0.6420(13) 1.4094(13) -0.3442(6) 0.085(3) Uani 1 1 d U . .
C6 C 0.6253(12) 1.5243(12) -0.3231(5) 0.081(3) Uani 1 1 d U . .
H6 H 0.6212 1.6110 -0.3472 0.100 Uiso 1 1 calc . . .
C7 C 0.6141(12) 1.5085(9) -0.2625(4) 0.068(3) Uani 1 1 d . . .
H7 H 0.6084 1.5872 -0.2456 0.100 Uiso 1 1 calc . . .
C8 C 0.6114(7) 1.3796(7) -0.2273(3) 0.0374(16) Uani 1 1 d . . .
C9 C 0.6290(11) 1.2661(9) -0.2531(4) 0.061(2) Uani 1 1 d . . .
H9 H 0.6265 1.1782 -0.2294 0.100 Uiso 1 1 calc . . .
C10 C 0.6501(14) 1.2770(10) -0.3125(4) 0.087(4) Uani 1 1 d . . .
H10 H 0.6686 1.2002 -0.3304 0.100 Uiso 1 1 calc . . .
C11 C 0.5926(7) 1.3645(8) -0.1624(3) 0.0363(16) Uani 1 1 d . . .
C12 C 1.0842(12) 0.9589(13) -0.3482(5) 0.081(3) Uani 1 1 d U . .
C13 C 1.0538(13) 1.0683(13) -0.3214(6) 0.089(3) Uani 1 1 d U . .
H13 H 1.0432 1.1573 -0.3425 0.100 Uiso 1 1 calc . . .
C14 C 1.0388(12) 1.0406(10) -0.2600(4) 0.067(3) Uani 1 1 d . . .
H14 H 1.0183 1.1124 -0.2392 0.100 Uiso 1 1 calc . . .
C15 C 1.0542(8) 0.9082(8) -0.2306(3) 0.0436(18) Uani 1 1 d . . .
C16 C 1.0860(10) 0.8030(10) -0.2617(5) 0.064(3) Uani 1 1 d . . .
H16 H 1.0994 0.7132 -0.2422 0.100 Uiso 1 1 calc . . .
C17 C 1.0980(12) 0.8315(12) -0.3227(5) 0.076(3) Uani 1 1 d . . .
H17 H 1.1153 0.7611 -0.3443 0.100 Uiso 1 1 calc . . .
C18 C 1.0342(7) 0.8781(8) -0.1650(3) 0.0387(17) Uani 1 1 d . . .
C19 C -0.2527(6) 0.1820(7) 0.5126(3) 0.0305(14) Uani 1 1 d . . .
H19 H -0.1884 0.1611 0.5373 0.100 Uiso 1 1 calc . . .
C20 C -0.3612(6) 0.2856(6) 0.4479(3) 0.0310(14) Uani 1 1 d . . .
H20 H -0.3871 0.3519 0.4181 0.100 Uiso 1 1 calc . . .
C21 C 0.1409(6) 0.2631(7) 0.4456(3) 0.0339(16) Uani 1 1 d . . .
H21 H 0.1145 0.2251 0.4160 0.100 Uiso 1 1 calc . . .
C22 C 0.2522(6) 0.3064(6) 0.5083(3) 0.0300(14) Uani 1 1 d . . .
H22 H 0.3190 0.3049 0.5318 0.100 Uiso 1 1 calc . . .
C23 C -0.1077(14) 0.6791(14) 0.1595(6) 0.092(4) Uani 1 1 d U . .
C24 C -0.0007(12) 0.6282(13) 0.1784(4) 0.080(3) Uani 1 1 d . . .
H24 H 0.0832 0.6213 0.1526 0.100 Uiso 1 1 calc . . .
C25 C -0.0118(9) 0.5831(9) 0.2389(4) 0.052(2) Uani 1 1 d . . .
H25 H 0.0645 0.5427 0.2536 0.100 Uiso 1 1 calc . . .
C26 C -0.1343(8) 0.5977(8) 0.2765(3) 0.0442(18) Uani 1 1 d . . .
C27 C -0.2468(10) 0.6592(12) 0.2529(4) 0.075(3) Uani 1 1 d . . .
H27 H -0.3312 0.6686 0.2781 0.100 Uiso 1 1 calc . . .
C28 C -0.2358(13) 0.7066(13) 0.1929(6) 0.090(3) Uani 1 1 d U . .
H28 H -0.3075 0.7526 0.1764 0.100 Uiso 1 1 calc . . .
C29 C -0.1490(9) 0.5552(7) 0.3407(4) 0.0425(18) Uani 1 1 d . . .
C30 C -0.4662(12) -0.1162(13) 0.8486(4) 0.077(3) Uani 1 1 d . . .
C31 C -0.3380(10) -0.1106(11) 0.8198(4) 0.063(2) Uani 1 1 d . . .
H31 H -0.2639 -0.1102 0.8395 0.100 Uiso 1 1 calc . . .
C32 C -0.3117(8) -0.1053(10) 0.7597(4) 0.056(2) Uani 1 1 d . . .
H32 H -0.2198 -0.1025 0.7391 0.100 Uiso 1 1 calc . . .
C33 C -0.4201(8) -0.1040(8) 0.7305(3) 0.0423(17) Uani 1 1 d . . .
C34 C -0.5519(10) -0.1122(16) 0.7612(4) 0.091(4) Uani 1 1 d . . .
H34 H -0.6270 -0.1171 0.7425 0.100 Uiso 1 1 calc . . .
C35 C -0.5756(16) -0.1133(15) 0.8226(7) 0.111(4) Uani 1 1 d U . .
H35 H -0.6662 -0.1120 0.8442 0.100 Uiso 1 1 calc . . .
C36 C -0.3915(8) -0.0953(7) 0.6647(3) 0.0384(16) Uani 1 1 d . . .


_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 O1 1.960(6) . ?
Zn1 N4 2.001(5) . ?
Zn1 N3 2.016(5) . ?
Zn1 N5 2.035(5) 2_685 ?
Zn1 C11 2.585(7) . ?
Zn2 O3 1.943(5) . ?
Zn2 N2 1.998(5) 2_775 ?
Zn2 N6 2.019(5) 2_675 ?
Zn2 N1 2.047(5) . ?
Zn3 O5 1.956(5) . ?
Zn3 N11 2.002(5) 2_566 ?
Zn3 N9 2.013(5) . ?
Zn3 N10 2.041(5) . ?
Zn4 O8 1.953(6) . ?
Zn4 N7 1.987(5) . ?
Zn4 N12 2.017(5) 2_556 ?
Zn4 N8 2.050(5) 2_456 ?
Zn4 C36 2.545(8) . ?
F1 C5 1.427(14) . ?
F2 C12 1.441(14) . ?
F3 C23 1.433(15) . ?
F4 C30 1.380(11) . ?
O1 C11 1.277(9) . ?
O2 C11 1.244(9) . ?
O3 C18 1.270(9) . ?
O4 C18 1.241(9) . ?
O5 C29 1.277(9) . ?
O6 C29 1.255(9) . ?
O7 C36 1.227(9) . ?
O8 C36 1.261(9) . ?
N1 C1 1.323(8) . ?
N1 N2 1.358(7) . ?
N2 C2 1.323(8) . ?
N2 Zn2 1.998(5) 2_775 ?
N3 C2 1.337(8) . ?
N3 C1 1.348(7) . ?
N4 C3 1.315(7) . ?
N4 N5 1.370(7) . ?
N5 C4 1.327(8) . ?
N5 Zn1 2.035(5) 2_685 ?
N6 C3 1.332(8) . ?
N6 C4 1.336(8) . ?
N6 Zn2 2.019(5) 2_675 ?
N7 C19 1.336(8) . ?
N7 N8 1.372(7) . ?
N8 C20 1.315(8) . ?
N8 Zn4 2.050(5) 2_456 ?
N9 C19 1.345(8) . ?
N9 C20 1.350(8) . ?
N10 C21 1.318(8) . ?
N10 N11 1.359(7) . ?
N11 C22 1.330(7) . ?
N11 Zn3 2.002(5) 2_566 ?
N12 C21 1.335(8) . ?
N12 C22 1.345(8) . ?
N12 Zn4 2.017(5) 2_556 ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C5 C6 1.311(15) . ?
C5 C10 1.375(15) . ?
C6 C7 1.392(14) . ?
C6 H6 0.9300 . ?
C7 C8 1.368(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.361(11) . ?
C8 C11 1.485(10) . ?
C9 C10 1.359(13) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C12 C17 1.292(15) . ?
C12 C13 1.346(16) . ?
C13 C14 1.403(15) . ?
C13 H13 0.9300 . ?
C14 C15 1.368(12) . ?
C14 H14 0.9300 . ?
C15 C16 1.375(11) . ?
C15 C18 1.494(11) . ?
C16 C17 1.394(14) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.267(16) . ?
C23 C28 1.391(16) . ?
C24 C25 1.393(13) . ?
C24 H24 0.9300 . ?
C25 C26 1.365(11) . ?
C25 H25 0.9300 . ?
C26 C27 1.398(12) . ?
C26 C29 1.470(11) . ?
C27 C28 1.387(15) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C30 C31 1.296(13) . ?
C30 C35 1.324(18) . ?
C31 C32 1.382(12) . ?
C31 H31 0.9300 . ?
C32 C33 1.365(11) . ?
C32 H32 0.9300 . ?
C33 C34 1.341(12) . ?
C33 C36 1.511(11) . ?
C34 C35 1.421(18) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?

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
O1 Zn1 N4 119.2(2) . . ?
O1 Zn1 N3 115.3(2) . . ?
N4 Zn1 N3 110.5(2) . . ?
O1 Zn1 N5 100.4(2) . 2_685 ?
N4 Zn1 N5 107.4(2) . 2_685 ?
N3 Zn1 N5 101.5(2) . 2_685 ?
O1 Zn1 C11 28.6(2) . . ?
N4 Zn1 C11 106.3(2) . . ?
N3 Zn1 C11 101.4(2) . . ?
N5 Zn1 C11 128.8(2) 2_685 . ?
O3 Zn2 N2 121.4(2) . 2_775 ?
O3 Zn2 N6 111.4(2) . 2_675 ?
N2 Zn2 N6 113.3(2) 2_775 2_675 ?
O3 Zn2 N1 98.3(2) . . ?
N2 Zn2 N1 106.73(19) 2_775 . ?
N6 Zn2 N1 102.6(2) 2_675 . ?
O5 Zn3 N11 119.6(2) . 2_566 ?
O5 Zn3 N9 111.8(2) . . ?
N11 Zn3 N9 113.9(2) 2_566 . ?
O5 Zn3 N10 100.8(2) . . ?
N11 Zn3 N10 106.0(2) 2_566 . ?
N9 Zn3 N10 102.0(2) . . ?
O8 Zn4 N7 119.6(2) . . ?
O8 Zn4 N12 118.3(2) . 2_556 ?
N7 Zn4 N12 110.3(2) . 2_556 ?
O8 Zn4 N8 97.3(2) . 2_456 ?
N7 Zn4 N8 107.4(2) . 2_456 ?
N12 Zn4 N8 100.4(2) 2_556 2_456 ?
O8 Zn4 C36 28.9(2) . . ?
N7 Zn4 C36 107.9(2) . . ?
N12 Zn4 C36 104.2(2) 2_556 . ?
N8 Zn4 C36 125.9(2) 2_456 . ?
C11 O1 Zn1 104.0(5) . . ?
C18 O3 Zn2 107.7(5) . . ?
C29 O5 Zn3 105.2(5) . . ?
C36 O8 Zn4 102.6(5) . . ?
C1 N1 N2 107.0(5) . . ?
C1 N1 Zn2 123.3(4) . . ?
N2 N1 Zn2 128.7(4) . . ?
C2 N2 N1 106.3(5) . . ?
C2 N2 Zn2 128.5(4) . 2_775 ?
N1 N2 Zn2 124.5(4) . 2_775 ?
C2 N3 C1 104.0(5) . . ?
C2 N3 Zn1 129.9(4) . . ?
C1 N3 Zn1 126.1(4) . . ?
C3 N4 N5 106.4(5) . . ?
C3 N4 Zn1 128.3(4) . . ?
N5 N4 Zn1 124.7(4) . . ?
C4 N5 N4 105.2(5) . . ?
C4 N5 Zn1 127.2(4) . 2_685 ?
N4 N5 Zn1 127.5(4) . 2_685 ?
C3 N6 C4 103.2(5) . . ?
C3 N6 Zn2 129.2(4) . 2_675 ?
C4 N6 Zn2 127.4(4) . 2_675 ?
C19 N7 N8 105.9(5) . . ?
C19 N7 Zn4 129.0(5) . . ?
N8 N7 Zn4 125.0(4) . . ?
C20 N8 N7 106.5(5) . . ?
C20 N8 Zn4 125.6(4) . 2_456 ?
N7 N8 Zn4 127.6(4) . 2_456 ?
C19 N9 C20 103.1(5) . . ?
C19 N9 Zn3 130.2(4) . . ?
C20 N9 Zn3 126.2(4) . . ?
C21 N10 N11 106.0(5) . . ?
C21 N10 Zn3 125.8(4) . . ?
N11 N10 Zn3 128.0(4) . . ?
C22 N11 N10 106.7(5) . . ?
C22 N11 Zn3 126.6(4) . 2_566 ?
N10 N11 Zn3 125.9(4) . 2_566 ?
C21 N12 C22 103.4(5) . . ?
C21 N12 Zn4 128.2(4) . 2_556 ?
C22 N12 Zn4 128.2(4) . 2_556 ?
N1 C1 N3 110.9(5) . . ?
N1 C1 H1 124.5 . . ?
N3 C1 H1 124.5 . . ?
N2 C2 N3 111.8(5) . . ?
N2 C2 H2 124.1 . . ?
N3 C2 H2 124.1 . . ?
N4 C3 N6 112.6(5) . . ?
N4 C3 H3 123.7 . . ?
N6 C3 H3 123.7 . . ?
N5 C4 N6 112.6(5) . . ?
N5 C4 H4 123.7 . . ?
N6 C4 H4 123.7 . . ?
C6 C5 C10 126.4(12) . . ?
C6 C5 F1 115.7(11) . . ?
C10 C5 F1 117.8(10) . . ?
C5 C6 C7 115.8(11) . . ?
C5 C6 H6 122.1 . . ?
C7 C6 H6 122.1 . . ?
C8 C7 C6 121.3(8) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C9 C8 C7 118.5(7) . . ?
C9 C8 C11 120.9(7) . . ?
C7 C8 C11 120.6(7) . . ?
C10 C9 C8 122.2(8) . . ?
C10 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
C9 C10 C5 115.3(9) . . ?
C9 C10 H10 122.3 . . ?
C5 C10 H10 122.3 . . ?
O2 C11 O1 122.2(7) . . ?
O2 C11 C8 120.8(7) . . ?
O1 C11 C8 117.0(7) . . ?
O2 C11 Zn1 74.8(4) . . ?
O1 C11 Zn1 47.4(4) . . ?
C8 C11 Zn1 164.2(5) . . ?
C17 C12 C13 126.4(12) . . ?
C17 C12 F2 117.3(10) . . ?
C13 C12 F2 116.1(12) . . ?
C12 C13 C14 116.2(12) . . ?
C12 C13 H13 121.9 . . ?
C14 C13 H13 121.9 . . ?
C15 C14 C13 120.1(9) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 119.6(8) . . ?
C14 C15 C18 120.0(7) . . ?
C16 C15 C18 120.4(8) . . ?
C15 C16 C17 119.7(9) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C12 C17 C16 118.0(9) . . ?
C12 C17 H17 121.0 . . ?
C16 C17 H17 121.0 . . ?
O4 C18 O3 121.8(7) . . ?
O4 C18 C15 121.4(7) . . ?
O3 C18 C15 116.7(7) . . ?
N7 C19 N9 112.0(6) . . ?
N7 C19 H19 124.0 . . ?
N9 C19 H19 124.0 . . ?
N8 C20 N9 112.6(6) . . ?
N8 C20 H20 123.7 . . ?
N9 C20 H20 123.7 . . ?
N10 C21 N12 112.7(6) . . ?
N10 C21 H21 123.7 . . ?
N12 C21 H21 123.7 . . ?
N11 C22 N12 111.2(6) . . ?
N11 C22 H22 124.4 . . ?
N12 C22 H22 124.4 . . ?
C24 C23 C28 127.2(13) . . ?
C24 C23 F3 120.5(12) . . ?
C28 C23 F3 111.5(12) . . ?
C23 C24 C25 118.4(11) . . ?
C23 C24 H24 120.8 . . ?
C25 C24 H24 120.8 . . ?
C26 C25 C24 120.3(9) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 118.4(8) . . ?
C25 C26 C29 122.0(8) . . ?
C27 C26 C29 119.6(8) . . ?
C28 C27 C26 121.6(10) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C27 C28 C23 113.8(12) . . ?
C27 C28 H28 123.1 . . ?
C23 C28 H28 123.1 . . ?
O6 C29 O5 120.8(7) . . ?
O6 C29 C26 121.9(7) . . ?
O5 C29 C26 117.3(7) . . ?
C31 C30 C35 122.8(10) . . ?
C31 C30 F4 119.1(10) . . ?
C35 C30 F4 118.1(11) . . ?
C30 C31 C32 119.7(9) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C33 C32 C31 120.3(8) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C32 119.0(8) . . ?
C34 C33 C36 120.6(7) . . ?
C32 C33 C36 120.4(7) . . ?
C33 C34 C35 119.3(10) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C30 C35 C34 118.7(12) . . ?
C30 C35 H35 120.6 . . ?
C34 C35 H35 120.6 . . ?
O7 C36 O8 122.2(7) . . ?
O7 C36 C33 119.9(7) . . ?
O8 C36 C33 117.9(7) . . ?
O7 C36 Zn4 73.7(5) . . ?
O8 C36 Zn4 48.5(4) . . ?
C33 C36 Zn4 166.4(6) . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        28.33
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         1.808
_refine_diff_density_min         -1.548
_refine_diff_density_rms         0.152
#============================================================
data_compound3
_database_code_depnum_ccdc_archive 'CCDC 717416'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C36 H24 Cl4 N12 O8 Zn4'
_chemical_formula_sum            'C36 H24 Cl4 N12 O8 Zn4'
_chemical_formula_weight         1155.95

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           monoclinic
_symmetry_space_group_name_H-M   cc
_symmetry_space_group_name_Hall  C-2yc

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

_cell_length_a                   13.7305(9)
_cell_length_b                   13.7537(12)
_cell_length_c                   23.967(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.890(5)
_cell_angle_gamma                90.00
_cell_volume                     4520.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4614
_cell_measurement_theta_min      2.10
_cell_measurement_theta_max      23.34

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2304
_exptl_absorpt_coefficient_mu    2.396
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7451
_exptl_absorpt_correction_T_max  0.8444
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            10660
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_sigmaI/netI    0.0735
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.10
_diffrn_reflns_theta_max         23.34
_reflns_number_total             4614
_reflns_number_gt                3797
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.0847P)²+47.3470P] where P=(Fo²+2Fc²)/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   0.00
_refine_ls_number_reflns         4614
_refine_ls_number_parameters     577
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0608
_refine_ls_wR_factor_ref         0.1621
_refine_ls_wR_factor_gt          0.1487
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.003
_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 -0.70329(10) 0.14604(11) -0.22289(7) 0.0229(4) Uani 1 1 d . . .
Zn2 Zn -0.90336(9) 0.09347(11) -0.33190(7) 0.0236(4) Uani 1 1 d . . .
Zn3 Zn -0.83350(10) 0.52500(11) -0.33078(7) 0.0242(4) Uani 1 1 d . . .
Zn4 Zn -0.27104(10) 0.21618(11) -0.22164(7) 0.0242(4) Uani 1 1 d . . .
Cl1 Cl -0.6557(5) 0.1886(6) 0.1299(3) 0.092(2) Uani 1 1 d U . .
Cl2 Cl -0.9800(5) 0.0331(6) -0.6840(3) 0.094(2) Uani 1 1 d U . .
Cl3 Cl -0.9408(5) 0.5583(5) -0.6826(2) 0.0793(19) Uani 1 1 d . . .
Cl4 Cl -0.1263(5) 0.2306(5) 0.1274(2) 0.083(2) Uani 1 1 d . . .
O1 O -0.7179(9) 0.1213(11) -0.1438(5) 0.052(3) Uani 1 1 d . . .
O2 O -0.6521(12) 0.2643(12) -0.1475(6) 0.058(4) Uani 1 1 d . . .
O3 O -0.8946(10) 0.1146(11) -0.4126(6) 0.054(3) Uani 1 1 d . . .
O4 O -0.9613(11) -0.0280(10) -0.4054(7) 0.051(4) Uani 1 1 d . . .
O5 O -0.9598(12) 0.4795(10) -0.4072(7) 0.054(4) Uani 1 1 d . . .
O6 O -0.8197(10) 0.5500(11) -0.4095(6) 0.059(4) Uani 1 1 d . . .
O7 O -0.1365(12) 0.2672(11) -0.1530(6) 0.055(4) Uani 1 1 d . . .
O8 O -0.2818(9) 0.1995(10) -0.1409(6) 0.050(3) Uani 1 1 d . . .
N1 N -0.7812(8) 0.2464(9) -0.2644(5) 0.023(3) Uani 1 1 d . . .
N2 N -0.8507(8) 0.2249(8) -0.3064(5) 0.024(3) Uani 1 1 d . . .
N3 N -0.8288(10) 0.3856(9) -0.3063(6) 0.028(3) Uani 1 1 d . . .
N4 N -0.7529(9) 0.0130(8) -0.2510(6) 0.026(3) Uani 1 1 d . . .
N5 N -0.8236(8) -0.0077(9) -0.2926(5) 0.026(3) Uani 1 1 d . . .
N6 N -0.7787(9) -0.1451(8) -0.2502(6) 0.024(3) Uani 1 1 d . . .
N7 N -0.4041(8) 0.1663(9) -0.2476(6) 0.027(3) Uani 1 1 d . . .
N8 N -0.4293(8) 0.1001(8) -0.2909(6) 0.028(3) Uani 1 1 d . . .
N9 N -0.5655(11) 0.1439(9) -0.2478(6) 0.031(4) Uani 1 1 d . . .
N10 N -1.1974(8) 0.0719(9) -0.3037(6) 0.031(3) Uani 1 1 d . . .
N11 N -1.1748(9) 0.1403(8) -0.2646(5) 0.023(3) Uani 1 1 d . . .
N12 N -1.0407(9) 0.0983(9) -0.3049(6) 0.025(3) Uani 1 1 d . . .
C1 C -0.7707(11) 0.3399(11) -0.2654(7) 0.029(4) Uani 1 1 d . . .
H1 H -0.7281 0.3733 -0.2408 0.100 Uiso 1 1 calc . . .
C2 C -0.8752(10) 0.3101(11) -0.3292(8) 0.030(4) Uani 1 1 d . . .
H2 H -0.9212 0.3161 -0.3588 0.100 Uiso 1 1 calc . . .
C3 C -0.7261(10) -0.0702(11) -0.2272(7) 0.029(3) Uani 1 1 d . . .
H3 H -0.6781 -0.0765 -0.1987 0.100 Uiso 1 1 calc . . .
C4 C -0.8390(12) -0.1043(10) -0.2898(7) 0.022(4) Uani 1 1 d . . .
H4 H -0.8849 -0.1382 -0.3121 0.100 Uiso 1 1 calc . . .
C5 C -0.4871(11) 0.1907(11) -0.2232(7) 0.028(3) Uani 1 1 d . . .
H5 H -0.4904 0.2338 -0.1935 0.100 Uiso 1 1 calc . . .
C6 C -0.5289(11) 0.0910(11) -0.2882(7) 0.025(4) Uani 1 1 d . . .
H6 H -0.5668 0.0517 -0.3123 0.100 Uiso 1 1 calc . . .
C7 C -1.1177(11) 0.0527(12) -0.3266(7) 0.031(4) Uani 1 1 d . . .
H7 H -1.1144 0.0096 -0.3564 0.100 Uiso 1 1 calc . . .
C8 C -1.0801(12) 0.1531(11) -0.2649(8) 0.031(4) Uani 1 1 d . . .
H8 H -1.0447 0.1944 -0.2407 0.100 Uiso 1 1 calc . . .
C9 C -0.6650(17) 0.1928(19) 0.0587(10) 0.063(6) Uani 1 1 d . . .
C10 C -0.7157(19) 0.126(2) 0.0317(13) 0.083(8) Uani 1 1 d U . .
H10 H -0.7458 0.0770 0.0516 0.100 Uiso 1 1 calc . . .
C11 C -0.7254(16) 0.1260(17) -0.0279(11) 0.068(6) Uani 1 1 d U . .
H11 H -0.7625 0.0786 -0.0467 0.100 Uiso 1 1 calc . . .
C12 C -0.6792(13) 0.1970(15) -0.0574(10) 0.046(5) Uani 1 1 d . . .
C13 C -0.6195(18) 0.2572(14) -0.0274(8) 0.057(6) Uani 1 1 d . . .
H13 H -0.5831 0.3021 -0.0465 0.100 Uiso 1 1 calc . . .
C14 C -0.6096(17) 0.2557(18) 0.0297(9) 0.061(6) Uani 1 1 d . . .
H14 H -0.5656 0.2971 0.0486 0.100 Uiso 1 1 calc . . .
C15 C -0.6814(11) 0.1985(15) -0.1210(7) 0.032(4) Uani 1 1 d . . .
C16 C -0.965(2) 0.0323(18) -0.6108(10) 0.072(8) Uani 1 1 d . . .
C17 C -0.9035(18) 0.0962(17) -0.5872(9) 0.065(7) Uani 1 1 d . . .
H17 H -0.8668 0.1370 -0.6088 0.100 Uiso 1 1 calc . . .
C18 C -0.8954(14) 0.1003(15) -0.5291(9) 0.052(5) Uani 1 1 d . . .
H18 H -0.8580 0.1489 -0.5116 0.100 Uiso 1 1 calc . . .
C19 C -0.9426(14) 0.0323(13) -0.4967(9) 0.038(5) Uani 1 1 d . . .
C20 C -0.9876(14) -0.0408(15) -0.5217(10) 0.055(5) Uani 1 1 d U . .
H20 H -1.0141 -0.0899 -0.5005 0.100 Uiso 1 1 calc . . .
C21 C -0.9958(18) -0.0453(18) -0.5800(12) 0.077(7) Uani 1 1 d U . .
H21 H -1.0216 -0.1004 -0.5977 0.100 Uiso 1 1 calc . . .
C22 C -0.9322(15) 0.0354(16) -0.4366(9) 0.046(5) Uani 1 1 d . . .
C23 C -0.9275(15) 0.5438(16) -0.6083(10) 0.053(6) Uani 1 1 d . . .
C24 C -0.9873(15) 0.4872(15) -0.5836(8) 0.052(5) Uani 1 1 d . . .
H24 H -1.0344 0.4525 -0.6045 0.100 Uiso 1 1 calc . . .
C25 C -0.9805(13) 0.4787(13) -0.5251(8) 0.039(5) Uani 1 1 d . . .
H25 H -1.0239 0.4401 -0.5064 0.100 Uiso 1 1 calc . . .
C26 C -0.9081(15) 0.5290(13) -0.4966(8) 0.041(5) Uani 1 1 d . . .
C27 C -0.8393(17) 0.5817(17) -0.5247(9) 0.065(6) Uani 1 1 d . . .
H27 H -0.7874 0.6122 -0.5053 0.100 Uiso 1 1 calc . . .
C28 C -0.8504(14) 0.5871(17) -0.5820(7) 0.057(6) Uani 1 1 d . . .
H28 H -0.8051 0.6205 -0.6023 0.100 Uiso 1 1 calc . . .
C29 C -0.8941(14) 0.5187(11) -0.4358(9) 0.040(5) Uani 1 1 d . . .
C30 C -0.1480(15) 0.2300(14) 0.0550(8) 0.044(5) Uani 1 1 d . . .
C31 C -0.0828(17) 0.2802(17) 0.0226(11) 0.072(7) Uani 1 1 d U . .
H31 H -0.0309 0.3135 0.0401 0.100 Uiso 1 1 calc . . .
C32 C -0.0943(17) 0.2811(18) -0.0351(12) 0.073(7) Uani 1 1 d U . .
H32 H -0.0494 0.3114 -0.0572 0.100 Uiso 1 1 calc . . .
C33 C -0.1817(14) 0.2313(12) -0.0600(8) 0.035(4) Uani 1 1 d . . .
C34 C -0.2397(14) 0.1803(14) -0.0257(9) 0.050(5) Uani 1 1 d . . .
H34 H -0.2939 0.1472 -0.0408 0.100 Uiso 1 1 calc . . .
C35 C -0.2186(16) 0.1777(19) 0.0309(12) 0.074(7) Uani 1 1 d . . .
H35 H -0.2553 0.1376 0.0530 0.100 Uiso 1 1 calc . . .
C36 C -0.1947(16) 0.2349(14) -0.1233(8) 0.042(5) Uani 1 1 d . . .


_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 O1 1.947(13) . ?
Zn1 N1 1.983(13) . ?
Zn1 N9 2.012(15) . ?
Zn1 N4 2.054(11) . ?
Zn1 C15 2.551(16) . ?
Zn2 O3 1.966(14) . ?
Zn2 N5 1.980(13) . ?
Zn2 N12 2.026(13) . ?
Zn2 N2 2.030(11) . ?
Zn3 O6 1.938(14) . ?
Zn3 N8 1.959(13) 3_455 ?
Zn3 N3 2.005(12) . ?
Zn3 N10 2.051(11) 3 ?
Zn4 O8 1.962(14) . ?
Zn4 N11 2.009(13) 1_655 ?
Zn4 N7 2.019(11) . ?
Zn4 N6 2.029(12) 3 ?
Zn4 C36 2.545(18) . ?
Cl1 C9 1.71(3) . ?
Cl2 C16 1.75(2) . ?
Cl3 C23 1.79(2) . ?
Cl4 C30 1.746(19) . ?
O1 C15 1.28(2) . ?
O2 C15 1.19(2) . ?
O3 C22 1.32(3) . ?
O4 C22 1.23(2) . ?
O5 C29 1.28(2) . ?
O6 C29 1.25(2) . ?
O7 C36 1.18(3) . ?
O8 C36 1.34(2) . ?
N1 C1 1.29(2) . ?
N1 N2 1.382(16) . ?
N2 C2 1.329(19) . ?
N3 C2 1.32(2) . ?
N3 C1 1.384(19) . ?
N4 C3 1.32(2) . ?
N4 N5 1.386(17) . ?
N5 C4 1.348(19) . ?
N6 C4 1.348(17) . ?
N6 C3 1.359(19) . ?
N6 Zn4 2.029(12) 3_445 ?
N7 C5 1.350(19) . ?
N7 N8 1.412(17) . ?
N8 C6 1.38(2) . ?
N8 Zn3 1.959(13) 3_545 ?
N9 C6 1.331(19) . ?
N9 C5 1.36(2) . ?
N10 C7 1.277(19) . ?
N10 N11 1.352(17) . ?
N10 Zn3 2.051(11) 3_445 ?
N11 C8 1.31(2) . ?
N11 Zn4 2.009(13) 1_455 ?
N12 C7 1.31(2) . ?
N12 C8 1.35(2) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.31(3) . ?
C9 C14 1.36(3) . ?
C10 C11 1.43(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.38(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.35(3) . ?
C12 C15 1.52(3) . ?
C13 C14 1.37(3) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C16 C17 1.33(3) . ?
C16 C21 1.38(3) . ?
C17 C18 1.39(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.40(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.31(3) . ?
C19 C22 1.44(3) . ?
C20 C21 1.40(4) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C23 C24 1.30(3) . ?
C23 C28 1.34(3) . ?
C24 C25 1.41(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.36(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.39(3) . ?
C26 C29 1.47(3) . ?
C27 C28 1.38(3) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C30 C35 1.32(3) . ?
C30 C31 1.40(3) . ?
C31 C32 1.39(3) . ?
C31 H31 0.9300 . ?
C32 C33 1.48(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.37(3) . ?
C33 C36 1.52(3) . ?
C34 C35 1.37(3) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?

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
O1 Zn1 N1 122.1(5) . . ?
O1 Zn1 N9 115.5(6) . . ?
N1 Zn1 N9 110.7(5) . . ?
O1 Zn1 N4 96.6(6) . . ?
N1 Zn1 N4 107.1(5) . . ?
N9 Zn1 N4 101.0(5) . . ?
O1 Zn1 C15 29.5(6) . . ?
N1 Zn1 C15 108.6(6) . . ?
N9 Zn1 C15 102.8(5) . . ?
N4 Zn1 C15 126.0(6) . . ?
O3 Zn2 N5 120.9(6) . . ?
O3 Zn2 N12 114.4(6) . . ?
N5 Zn2 N12 111.9(5) . . ?
O3 Zn2 N2 97.3(5) . . ?
N5 Zn2 N2 107.6(5) . . ?
N12 Zn2 N2 101.4(5) . . ?
O6 Zn3 N8 118.9(6) . 3_455 ?
O6 Zn3 N3 116.8(6) . . ?
N8 Zn3 N3 112.0(5) 3_455 . ?
O6 Zn3 N10 96.9(6) . 3 ?
N8 Zn3 N10 107.7(5) 3_455 3 ?
N3 Zn3 N10 101.1(5) . 3 ?
O8 Zn4 N11 122.0(5) . 1_655 ?
O8 Zn4 N7 98.7(5) . . ?
N11 Zn4 N7 105.9(5) 1_655 . ?
O8 Zn4 N6 116.0(6) . 3 ?
N11 Zn4 N6 109.9(5) 1_655 3 ?
N7 Zn4 N6 100.6(5) . 3 ?
O8 Zn4 C36 31.3(6) . . ?
N11 Zn4 C36 106.1(6) 1_655 . ?
N7 Zn4 C36 130.1(7) . . ?
N6 Zn4 C36 103.3(6) 3 . ?
C15 O1 Zn1 102.3(12) . . ?
C22 O3 Zn2 105.3(12) . . ?
C29 O6 Zn3 108.2(13) . . ?
C36 O8 Zn4 99.1(12) . . ?
C1 N1 N2 105.8(13) . . ?
C1 N1 Zn1 130.0(10) . . ?
N2 N1 Zn1 123.4(9) . . ?
C2 N2 N1 105.2(11) . . ?
C2 N2 Zn2 125.6(10) . . ?
N1 N2 Zn2 129.2(9) . . ?
C2 N3 C1 100.7(13) . . ?
C2 N3 Zn3 128.5(11) . . ?
C1 N3 Zn3 130.5(10) . . ?
C3 N4 N5 107.5(12) . . ?
C3 N4 Zn1 123.3(11) . . ?
N5 N4 Zn1 128.9(9) . . ?
C4 N5 N4 105.9(13) . . ?
C4 N5 Zn2 129.2(11) . . ?
N4 N5 Zn2 123.3(9) . . ?
C4 N6 C3 105.4(12) . . ?
C4 N6 Zn4 130.4(8) . 3_445 ?
C3 N6 Zn4 123.9(11) . 3_445 ?
C5 N7 N8 107.2(11) . . ?
C5 N7 Zn4 123.6(10) . . ?
N8 N7 Zn4 129.1(9) . . ?
C6 N8 N7 103.4(12) . . ?
C6 N8 Zn3 131.9(10) . 3_545 ?
N7 N8 Zn3 123.6(8) . 3_545 ?
C6 N9 C5 104.7(12) . . ?
C6 N9 Zn1 128.3(10) . . ?
C5 N9 Zn1 126.8(11) . . ?
C7 N10 N11 105.7(12) . . ?
C7 N10 Zn3 125.8(12) . 3_445 ?
N11 N10 Zn3 127.7(10) . 3_445 ?
C8 N11 N10 106.4(13) . . ?
C8 N11 Zn4 127.6(10) . 1_455 ?
N10 N11 Zn4 125.6(9) . 1_455 ?
C7 N12 C8 101.8(12) . . ?
C7 N12 Zn2 127.0(11) . . ?
C8 N12 Zn2 131.0(10) . . ?
N1 C1 N3 113.7(13) . . ?
N1 C1 H1 123.1 . . ?
N3 C1 H1 123.1 . . ?
N3 C2 N2 114.5(14) . . ?
N3 C2 H2 122.7 . . ?
N2 C2 H2 122.7 . . ?
N4 C3 N6 110.5(13) . . ?
N4 C3 H3 124.7 . . ?
N6 C3 H3 124.7 . . ?
N5 C4 N6 110.6(12) . . ?
N5 C4 H4 124.7 . . ?
N6 C4 H4 124.7 . . ?
N7 C5 N9 111.3(13) . . ?
N7 C5 H5 124.4 . . ?
N9 C5 H5 124.4 . . ?
N9 C6 N8 113.4(13) . . ?
N9 C6 H6 123.3 . . ?
N8 C6 H6 123.3 . . ?
N10 C7 N12 114.8(15) . . ?
N10 C7 H7 122.6 . . ?
N12 C7 H7 122.6 . . ?
N11 C8 N12 111.0(14) . . ?
N11 C8 H8 124.5 . . ?
N12 C8 H8 124.5 . . ?
C10 C9 C14 119(2) . . ?
C10 C9 Cl1 119(2) . . ?
C14 C9 Cl1 121.1(18) . . ?
C9 C10 C11 121(3) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C12 C11 C10 120(2) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C13 C12 C11 116(2) . . ?
C13 C12 C15 120.4(18) . . ?
C11 C12 C15 122.4(19) . . ?
C12 C13 C14 123(2) . . ?
C12 C13 H13 118.3 . . ?
C14 C13 H13 118.3 . . ?
C9 C14 C13 119(2) . . ?
C9 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
O2 C15 O1 122.5(17) . . ?
O2 C15 C12 123.8(17) . . ?
O1 C15 C12 113.7(17) . . ?
O2 C15 Zn1 74.3(11) . . ?
O1 C15 Zn1 48.2(8) . . ?
C12 C15 Zn1 161.8(14) . . ?
C17 C16 C21 119(2) . . ?
C17 C16 Cl2 117.4(16) . . ?
C21 C16 Cl2 121(2) . . ?
C16 C17 C18 118.1(19) . . ?
C16 C17 H17 120.9 . . ?
C18 C17 H17 120.9 . . ?
C17 C18 C19 120.9(19) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C20 C19 C18 119(2) . . ?
C20 C19 C22 120.0(19) . . ?
C18 C19 C22 120.7(19) . . ?
C19 C20 C21 120(2) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C16 C21 C20 119(2) . . ?
C16 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
O4 C22 O3 117(2) . . ?
O4 C22 C19 125(2) . . ?
O3 C22 C19 118.4(18) . . ?
C24 C23 C28 124(2) . . ?
C24 C23 Cl3 119.0(15) . . ?
C28 C23 Cl3 117.1(15) . . ?
C23 C24 C25 119.5(17) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C26 C25 C24 117.9(17) . . ?
C26 C25 H25 121.1 . . ?
C24 C25 H25 121.1 . . ?
C25 C26 C27 121.1(18) . . ?
C25 C26 C29 120.3(17) . . ?
C27 C26 C29 118.2(18) . . ?
C28 C27 C26 117.9(18) . . ?
C28 C27 H27 121.1 . . ?
C26 C27 H27 121.1 . . ?
C23 C28 C27 119.3(18) . . ?
C23 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
O6 C29 O5 117(2) . . ?
O6 C29 C26 122.1(18) . . ?
O5 C29 C26 120.8(18) . . ?
C35 C30 C31 120(2) . . ?
C35 C30 Cl4 121.5(18) . . ?
C31 C30 Cl4 117.9(17) . . ?
C32 C31 C30 121(2) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C31 C32 C33 117(2) . . ?
C31 C32 H32 121.7 . . ?
C33 C32 H32 121.7 . . ?
C34 C33 C32 118.7(19) . . ?
C34 C33 C36 125.1(18) . . ?
C32 C33 C36 116.0(19) . . ?
C33 C34 C35 120.5(17) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C30 C35 C34 122(2) . . ?
C30 C35 H35 118.9 . . ?
C34 C35 H35 118.9 . . ?
O7 C36 O8 124.5(18) . . ?
O7 C36 C33 124.4(19) . . ?
O8 C36 C33 111.1(19) . . ?
O7 C36 Zn4 74.9(12) . . ?
O8 C36 Zn4 49.6(9) . . ?
C33 C36 Zn4 160.7(16) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        23.34
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.853
_refine_diff_density_min         -1.426
_refine_diff_density_rms         0.141
#=================================================END


