# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry 2014


data_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H40 I4 N2 O6.17 Zn'
_chemical_formula_weight         956.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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-3c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'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-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'y+2/3, x+1/3, -z+5/6'
'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+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'y+1/3, x+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, z-1/2'
'-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+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-y+2/3, -x+1/3, z-1/6'
'-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+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
'-y+1/3, -x+2/3, z+1/6'

_cell_length_a                   11.4410(7)
_cell_length_b                   11.4410(7)
_cell_length_c                   81.313(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     9217.6(11)
_cell_formula_units_Z            12
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.067
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5440
_exptl_absorpt_coefficient_mu    32.931
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.0996
_exptl_absorpt_correction_T_max  0.5180
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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_reflns_number            16076
_diffrn_reflns_av_R_equivalents  0.0901
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_limit_l_max       95
_diffrn_reflns_theta_min         4.59
_diffrn_reflns_theta_max         65.98
_reflns_number_total             1797
_reflns_number_gt                1620
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1044P)²+170.6808P] 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         1797
_refine_ls_number_parameters     100
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0617
_refine_ls_wR_factor_ref         0.1760
_refine_ls_wR_factor_gt          0.1701
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_restrained_S_all      1.126
_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
I2 I 0.57750(7) 0.84271(7) 0.230932(8) 0.0491(3) Uani 1 1 d . . .
I1 I 0.3333 0.6667 0.189289(11) 0.0415(4) Uani 1 3 d S . .
Zn1 Zn 0.3333 0.6667 0.22092(2) 0.0353(5) Uani 1 3 d S . .
N1 N 0.6667 0.3333 0.22026(13) 0.026(2) Uani 1 3 d SD . .
O1 O 0.8740(7) 0.3963(7) 0.16401(7) 0.0397(15) Uani 1 1 d . . .
C4 C 0.9415(10) 0.4108(11) 0.19243(12) 0.042(2) Uani 1 1 d . . .
H4A H 1.0236 0.4426 0.1988 0.050 Uiso 1 1 calc R . .
H4B H 0.9133 0.4777 0.1932 0.050 Uiso 1 1 calc R . .
N2 N 0.6667 0.3333 0.14234(13) 0.026(2) Uani 1 3 d SD . .
O2 O 0.8395(7) 0.2864(7) 0.19884(8) 0.0411(16) Uani 1 1 d . . .
C2 C 0.9010(9) 0.3837(11) 0.14709(11) 0.036(2) Uani 1 1 d . . .
H2A H 0.8825 0.2928 0.1448 0.044 Uiso 1 1 calc R . .
H2B H 0.9948 0.4464 0.1445 0.044 Uiso 1 1 calc R . .
C1 C 0.8106(10) 0.4149(11) 0.13712(10) 0.040(2) Uani 1 1 d . . .
H1A H 0.8181 0.3970 0.1256 0.048 Uiso 1 1 calc R . .
H1B H 0.8398 0.5101 0.1382 0.048 Uiso 1 1 calc R . .
C5 C 0.8492(11) 0.2765(12) 0.21612(12) 0.048(3) Uani 1 1 d . . .
H5A H 0.9421 0.3059 0.2190 0.058 Uiso 1 1 calc R . .
H5B H 0.7944 0.1829 0.2194 0.058 Uiso 1 1 calc R . .
C6 C 0.8035(11) 0.3605(11) 0.22541(11) 0.041(2) Uani 1 1 d . . .
H6A H 0.8020 0.3421 0.2371 0.049 Uiso 1 1 calc R . .
H6B H 0.8682 0.4553 0.2237 0.049 Uiso 1 1 calc R . .
C3 C 0.9684(10) 0.3926(12) 0.17444(11) 0.040(2) Uani 1 1 d . . .
H3A H 1.0581 0.4636 0.1714 0.048 Uiso 1 1 calc R . .
H3B H 0.9653 0.3068 0.1732 0.048 Uiso 1 1 calc R . .
H100 H 0.6667 0.3333 0.1535(3) 0.02(4) Uiso 1 3 d SD . .
H101 H 0.6667 0.3333 0.2091(3) 0.13(12) Uiso 1 3 d SD . .
O7 O 0.6667 0.3333 0.0833 0.13(4) Uani 0.30 6 d SP . .

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
I2 0.0420(4) 0.0510(5) 0.0406(4) -0.0052(3) -0.0011(2) 0.0129(3)
I1 0.0504(5) 0.0504(5) 0.0237(5) 0.000 0.000 0.0252(2)
Zn1 0.0412(8) 0.0412(8) 0.0234(9) 0.000 0.000 0.0206(4)
N1 0.030(4) 0.030(4) 0.018(5) 0.000 0.000 0.015(2)
O1 0.037(4) 0.063(5) 0.027(3) 0.002(3) 0.003(3) 0.031(4)
C4 0.036(5) 0.044(6) 0.035(5) 0.005(4) 0.001(4) 0.012(4)
N2 0.030(4) 0.030(4) 0.019(5) 0.000 0.000 0.015(2)
O2 0.040(4) 0.042(4) 0.033(3) 0.000(3) -0.001(3) 0.015(3)
C2 0.031(5) 0.054(6) 0.026(4) 0.000(4) 0.007(3) 0.023(4)
C1 0.033(5) 0.045(6) 0.032(4) 0.005(4) 0.006(4) 0.013(4)
C5 0.052(6) 0.069(8) 0.031(5) 0.014(4) 0.007(4) 0.037(6)
C6 0.044(6) 0.051(6) 0.029(4) -0.001(4) -0.004(4) 0.026(5)
C3 0.038(5) 0.057(6) 0.028(4) 0.004(4) 0.003(4) 0.025(5)
O7 0.15(7) 0.15(7) 0.09(7) 0.000 0.000 0.07(3)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I2 Zn1 2.6262(9) . ?
I1 Zn1 2.572(2) . ?
Zn1 I2 2.6263(9) 2_665 ?
Zn1 I2 2.6263(9) 3_565 ?
N1 C6 1.495(11) 3_665 ?
N1 C6 1.495(10) 2_655 ?
N1 C6 1.495(10) . ?
N1 H101 0.90(2) . ?
O1 C3 1.391(11) . ?
O1 C2 1.433(10) . ?
C4 O2 1.414(12) . ?
C4 C3 1.530(13) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
N2 C1 1.493(10) . ?
N2 C1 1.493(10) 3_665 ?
N2 C1 1.493(10) 2_655 ?
N2 H100 0.91(2) . ?
O2 C5 1.418(12) . ?
C2 C1 1.491(13) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C5 C6 1.507(15) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?

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
I1 Zn1 I2 108.06(4) . . ?
I1 Zn1 I2 108.07(4) . 2_665 ?
I2 Zn1 I2 110.84(4) . 2_665 ?
I1 Zn1 I2 108.07(4) . 3_565 ?
I2 Zn1 I2 110.84(4) . 3_565 ?
I2 Zn1 I2 110.84(4) 2_665 3_565 ?
C6 N1 C6 112.5(5) 3_665 2_655 ?
C6 N1 C6 112.5(5) 3_665 . ?
C6 N1 C6 112.5(5) 2_655 . ?
C6 N1 H101 106.3(5) 3_665 . ?
C6 N1 H101 106.3(5) 2_655 . ?
C6 N1 H101 106.3(5) . . ?
C3 O1 C2 111.9(7) . . ?
O2 C4 C3 109.6(9) . . ?
O2 C4 H4A 109.7 . . ?
C3 C4 H4A 109.7 . . ?
O2 C4 H4B 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C1 N2 C1 112.2(5) . 3_665 ?
C1 N2 C1 112.2(5) . 2_655 ?
C1 N2 C1 112.2(5) 3_665 2_655 ?
C1 N2 H100 106.5(5) . . ?
C1 N2 H100 106.6(5) 3_665 . ?
C1 N2 H100 106.5(5) 2_655 . ?
C4 O2 C5 112.8(8) . . ?
O1 C2 C1 106.7(7) . . ?
O1 C2 H2A 110.4 . . ?
C1 C2 H2A 110.4 . . ?
O1 C2 H2B 110.4 . . ?
C1 C2 H2B 110.4 . . ?
H2A C2 H2B 108.6 . . ?
C2 C1 N2 112.1(7) . . ?
C2 C1 H1A 109.2 . . ?
N2 C1 H1A 109.2 . . ?
C2 C1 H1B 109.2 . . ?
N2 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
O2 C5 C6 112.3(8) . . ?
O2 C5 H5A 109.1 . . ?
C6 C5 H5A 109.1 . . ?
O2 C5 H5B 109.1 . . ?
C6 C5 H5B 109.1 . . ?
H5A C5 H5B 107.9 . . ?
N1 C6 C5 112.8(8) . . ?
N1 C6 H6A 109.0 . . ?
C5 C6 H6A 109.0 . . ?
N1 C6 H6B 109.0 . . ?
C5 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
O1 C3 C4 111.5(8) . . ?
O1 C3 H3A 109.3 . . ?
C4 C3 H3A 109.3 . . ?
O1 C3 H3B 109.3 . . ?
C4 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        65.98
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         3.538
_refine_diff_density_min         -1.473
_refine_diff_density_rms         0.284
_database_code_depnum_ccdc_archive 'CCDC 948434'

data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H58 I4 N2 O12 Zn4'
_chemical_formula_weight         1335.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   P213

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

_cell_length_a                   16.3228(18)
_cell_length_b                   16.3228(18)
_cell_length_c                   16.3228(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4348.9(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.040
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2576
_exptl_absorpt_coefficient_mu    25.215
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.1407
_exptl_absorpt_correction_T_max  0.2995
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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_reflns_number            5064
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0605
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         6.06
_diffrn_reflns_theta_max         65.46
_reflns_number_total             2127
_reflns_number_gt                1972
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0172P)²+0.0000P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.008(7)
_refine_ls_number_reflns         2127
_refine_ls_number_parameters     148
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_ref         0.0718
_refine_ls_wR_factor_gt          0.0709
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.071
_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 0.09900(5) 0.09900(5) 0.09900(5) 0.0189(4) Uani 1 3 d S . .
I1 I 0.44105(3) 0.09599(3) 0.13093(3) 0.02993(15) Uani 1 1 d . . .
I2 I 0.00791(3) 0.00791(3) 0.00791(3) 0.0285(2) Uani 1 3 d S . .
O1 O 0.3796(3) 0.1740(3) 0.6997(3) 0.0292(13) Uani 1 1 d . . .
Zn2 Zn 0.29170(6) 0.13831(6) 0.15721(6) 0.0212(2) Uani 1 1 d . . .
O2 O 0.2803(4) 0.2643(5) 0.5890(4) 0.066(2) Uani 1 1 d . . .
O3 O 0.2719(3) 0.2542(3) 0.1277(3) 0.0235(12) Uani 1 1 d . . .
O4 O 0.2145(3) 0.0693(3) 0.0971(3) 0.0215(11) Uani 1 1 d . . .
C6 C 0.3981(5) 0.0769(5) 0.8040(4) 0.0255(18) Uani 1 1 d . . .
H6A H 0.3555 0.0385 0.7843 0.031 Uiso 1 1 calc R . .
H6B H 0.4393 0.0451 0.8351 0.031 Uiso 1 1 calc R . .
C8 C 0.2328(5) -0.0155(4) 0.0955(5) 0.0283(17) Uani 1 1 d . . .
H8A H 0.2223 -0.0393 0.1496 0.043 Uiso 1 1 calc R . .
H8B H 0.2906 -0.0232 0.0811 0.043 Uiso 1 1 calc R . .
H8C H 0.1982 -0.0426 0.0546 0.043 Uiso 1 1 calc R . .
N1 N 0.1429(4) 0.3571(4) 0.6429(4) 0.033(3) Uani 1 3 d SD . .
C7 C 0.3316(4) 0.3081(4) 0.1513(4) 0.0238(17) Uani 1 1 d . . .
H7A H 0.3240 0.3224 0.2091 0.036 Uiso 1 1 calc R . .
H7B H 0.3282 0.3577 0.1177 0.036 Uiso 1 1 calc R . .
H7C H 0.3855 0.2827 0.1439 0.036 Uiso 1 1 calc R . .
C2 C 0.2407(6) 0.3172(7) 0.5308(5) 0.052(3) Uani 1 1 d . . .
H2A H 0.2012 0.2849 0.4979 0.063 Uiso 1 1 calc R . .
H2B H 0.2822 0.3402 0.4930 0.063 Uiso 1 1 calc R . .
N2 N 0.3595(4) 0.1405(4) 0.8595(4) 0.022(2) Uani 1 3 d SD . .
C5 C 0.4389(5) 0.1184(5) 0.7313(5) 0.0278(18) Uani 1 1 d . . .
H5A H 0.4888 0.1481 0.7488 0.033 Uiso 1 1 calc R . .
H5B H 0.4544 0.0774 0.6893 0.033 Uiso 1 1 calc R . .
C3 C 0.3501(7) 0.2936(6) 0.6172(7) 0.064(3) Uani 1 1 d . . .
H3A H 0.3403 0.3237 0.6689 0.077 Uiso 1 1 calc R . .
H3B H 0.3737 0.3324 0.5769 0.077 Uiso 1 1 calc R . .
C1 C 0.1964(5) 0.3858(6) 0.5730(5) 0.042(2) Uani 1 1 d . . .
H1A H 0.1620 0.4150 0.5325 0.050 Uiso 1 1 calc R . .
H1B H 0.2372 0.4253 0.5944 0.050 Uiso 1 1 calc R . .
C4 C 0.4122(5) 0.2213(5) 0.6330(5) 0.038(2) Uani 1 1 d . . .
H4A H 0.4176 0.1869 0.5833 0.046 Uiso 1 1 calc R . .
H4B H 0.4669 0.2432 0.6474 0.046 Uiso 1 1 calc R . .
H101 H 0.1750(8) 0.3250(8) 0.6750(8) 0.01(3) Uiso 1 3 d SD . .
H102 H 0.3274(8) 0.1726(8) 0.8274(8) 0.08(6) Uiso 1 3 d SD . .
O1S O 0.4036(16) 0.4036(16) 0.4036(16) 0.081(13) Uani 0.30 3 d SP . .

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 0.0189(4) 0.0189(4) 0.0189(4) -0.0010(4) -0.0010(4) -0.0010(4)
I1 0.0190(2) 0.0411(3) 0.0296(3) 0.0038(2) 0.0002(2) 0.0021(2)
I2 0.0285(2) 0.0285(2) 0.0285(2) -0.0065(2) -0.0065(2) -0.0065(2)
O1 0.020(3) 0.033(3) 0.035(3) 0.013(3) -0.004(3) 0.001(3)
Zn2 0.0195(5) 0.0229(5) 0.0210(5) -0.0006(4) -0.0009(4) -0.0004(4)
O2 0.047(4) 0.093(6) 0.059(5) 0.014(4) -0.016(4) 0.024(4)
O3 0.022(3) 0.017(3) 0.032(3) 0.003(2) -0.003(2) 0.001(2)
O4 0.022(3) 0.017(2) 0.026(3) 0.001(2) 0.002(2) 0.005(2)
C6 0.024(4) 0.031(4) 0.021(4) -0.008(4) -0.001(3) 0.000(4)
C8 0.029(4) 0.025(4) 0.031(4) 0.008(4) -0.002(4) -0.001(4)
N1 0.033(3) 0.033(3) 0.033(3) 0.009(3) -0.009(3) 0.009(3)
C7 0.025(4) 0.028(4) 0.018(4) -0.005(4) -0.001(3) 0.004(4)
C2 0.044(6) 0.084(8) 0.028(5) 0.016(5) 0.002(4) 0.018(6)
N2 0.022(2) 0.022(2) 0.022(2) 0.001(3) -0.001(3) 0.001(3)
C5 0.025(4) 0.035(5) 0.023(4) 0.004(4) 0.004(4) 0.009(4)
C3 0.077(8) 0.040(6) 0.075(8) -0.010(6) 0.008(7) -0.015(6)
C1 0.038(5) 0.047(5) 0.041(5) 0.016(5) -0.002(4) 0.013(4)
C4 0.029(4) 0.040(5) 0.045(5) 0.016(5) -0.004(4) 0.004(4)
O1S 0.081(13) 0.081(13) 0.081(13) -0.004(16) -0.004(16) -0.004(16)

_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 O4 1.947(5) . ?
Zn1 O4 1.947(5) 3 ?
Zn1 O4 1.947(5) 2 ?
Zn1 I2 2.5753(17) . ?
I1 Zn2 2.5698(11) . ?
O1 C5 1.424(8) . ?
O1 C4 1.438(9) . ?
Zn2 O4 1.955(5) . ?
Zn2 O3 1.977(5) 3 ?
Zn2 O3 1.978(5) . ?
O2 C3 1.319(12) . ?
O2 C2 1.438(10) . ?
O3 C7 1.369(9) . ?
O3 Zn2 1.977(5) 2 ?
O4 C8 1.416(8) . ?
C6 N2 1.515(7) . ?
C6 C5 1.520(10) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
N1 C1 1.511(8) 5_456 ?
N1 C1 1.511(8) . ?
N1 C1 1.511(8) 4_565 ?
N1 H101 0.91(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C2 C1 1.501(12) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
N2 C6 1.515(7) 4_565 ?
N2 C6 1.515(7) 5_456 ?
N2 H102 0.91(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C3 C4 1.577(13) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?

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
O4 Zn1 O4 104.64(16) . 3 ?
O4 Zn1 O4 104.64(16) . 2 ?
O4 Zn1 O4 104.64(16) 3 2 ?
O4 Zn1 I2 113.96(14) . . ?
O4 Zn1 I2 113.96(14) 3 . ?
O4 Zn1 I2 113.96(14) 2 . ?
C5 O1 C4 111.4(5) . . ?
O4 Zn2 O3 103.0(2) . 3 ?
O4 Zn2 O3 108.9(2) . . ?
O3 Zn2 O3 105.3(3) 3 . ?
O4 Zn2 I1 111.90(14) . . ?
O3 Zn2 I1 115.36(14) 3 . ?
O3 Zn2 I1 111.82(15) . . ?
C3 O2 C2 113.7(9) . . ?
C7 O3 Zn2 116.8(4) . 2 ?
C7 O3 Zn2 115.4(4) . . ?
Zn2 O3 Zn2 115.5(2) 2 . ?
C8 O4 Zn1 116.6(4) . . ?
C8 O4 Zn2 115.9(4) . . ?
Zn1 O4 Zn2 118.2(2) . . ?
N2 C6 C5 110.2(6) . . ?
N2 C6 H6A 109.6 . . ?
C5 C6 H6A 109.6 . . ?
N2 C6 H6B 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
O4 C8 H8A 109.5 . . ?
O4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C1 N1 C1 112.5(4) 5_456 . ?
C1 N1 C1 112.5(4) 5_456 4_565 ?
C1 N1 C1 112.5(4) . 4_565 ?
C1 N1 H101 106.3(5) 5_456 . ?
C1 N1 H101 106.3(5) . . ?
C1 N1 H101 106.3(5) 4_565 . ?
O3 C7 H7A 109.5 . . ?
O3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O2 C2 C1 111.1(7) . . ?
O2 C2 H2A 109.4 . . ?
C1 C2 H2A 109.4 . . ?
O2 C2 H2B 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C6 N2 C6 111.9(4) . 4_565 ?
C6 N2 C6 111.9(4) . 5_456 ?
C6 N2 C6 111.9(4) 4_565 5_456 ?
C6 N2 H102 106.9(5) . . ?
C6 N2 H102 106.9(5) 4_565 . ?
C6 N2 H102 106.9(5) 5_456 . ?
O1 C5 C6 105.6(6) . . ?
O1 C5 H5A 110.6 . . ?
C6 C5 H5A 110.6 . . ?
O1 C5 H5B 110.6 . . ?
C6 C5 H5B 110.6 . . ?
H5A C5 H5B 108.8 . . ?
O2 C3 C4 110.0(8) . . ?
O2 C3 H3A 109.7 . . ?
C4 C3 H3A 109.7 . . ?
O2 C3 H3B 109.7 . . ?
C4 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
C2 C1 N1 113.2(7) . . ?
C2 C1 H1A 108.9 . . ?
N1 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
N1 C1 H1B 108.9 . . ?
H1A C1 H1B 107.8 . . ?
O1 C4 C3 106.8(7) . . ?
O1 C4 H4A 110.4 . . ?
C3 C4 H4A 110.4 . . ?
O1 C4 H4B 110.4 . . ?
C3 C4 H4B 110.4 . . ?
H4A C4 H4B 108.6 . . ?

_diffrn_measured_fraction_theta_max 0.969
_diffrn_reflns_theta_full        65.46
_diffrn_measured_fraction_theta_full 0.969
_refine_diff_density_max         0.859
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.115
_database_code_depnum_ccdc_archive 'CCDC 948435'

data_3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H40 Br4 N2 O7 Zn'
_chemical_formula_weight         781.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 '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-3c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'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'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'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'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-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'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-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'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   11.0600(6)
_cell_length_b                   11.0600(6)
_cell_length_c                   78.221(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     8286.4(8)
_cell_formula_units_Z            12
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4656
_exptl_absorpt_coefficient_mu    8.343
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.3880
_exptl_absorpt_correction_T_max  0.7314
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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_reflns_number            14033
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -88
_diffrn_reflns_limit_l_max       92
_diffrn_reflns_theta_min         3.39
_diffrn_reflns_theta_max         66.39
_reflns_number_total             1622
_reflns_number_gt                1439
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0569P)²+35.4923P] 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         1622
_refine_ls_number_parameters     100
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.1019
_refine_ls_wR_factor_gt          0.0998
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_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
Br1 Br 1.0000 0.0000 0.022702(9) 0.0279(2) Uani 1 3 d S . .
Br2 Br 0.94211(5) 0.17352(5) 0.062938(5) 0.03086(19) Uani 1 1 d . . .
Zn3 Zn 1.0000 0.0000 0.053162(11) 0.0269(3) Uani 1 3 d S . .
N1 N 0.3333 0.6667 -0.02544(7) 0.0237(12) Uani 1 3 d SD . .
N2 N 0.3333 0.6667 0.05613(7) 0.0253(13) Uani 1 3 d SD . .
O2 O 0.3821(3) 0.4917(3) 0.03356(4) 0.0282(7) Uani 1 1 d . . .
O1 O 0.2659(3) 0.4556(3) -0.00273(3) 0.0271(6) Uani 1 1 d . . .
C2 C 0.2790(4) 0.4235(4) -0.02004(5) 0.0275(9) Uani 1 1 d . . .
H2A H 0.2119 0.3242 -0.0225 0.033 Uiso 1 1 calc R . .
H2B H 0.3746 0.4412 -0.0223 0.033 Uiso 1 1 calc R . .
C4 C 0.2503(4) 0.3854(4) 0.02684(5) 0.0290(9) Uani 1 1 d . . .
H4A H 0.1812 0.4172 0.0275 0.035 Uiso 1 1 calc R . .
H4B H 0.2152 0.2994 0.0338 0.035 Uiso 1 1 calc R . .
C5 C 0.3951(5) 0.4805(5) 0.05171(5) 0.0304(10) Uani 1 1 d . . .
H5A H 0.4942 0.5399 0.0551 0.036 Uiso 1 1 calc R . .
H5B H 0.3666 0.3826 0.0546 0.036 Uiso 1 1 calc R . .
C6 C 0.3063(5) 0.5246(4) 0.06173(5) 0.0290(9) Uani 1 1 d . . .
H6A H 0.2064 0.4551 0.0600 0.035 Uiso 1 1 calc R . .
H6B H 0.3274 0.5271 0.0741 0.035 Uiso 1 1 calc R . .
C3 C 0.2666(5) 0.3542(4) 0.00847(5) 0.0282(9) Uani 1 1 d . . .
H3A H 0.3555 0.3540 0.0071 0.034 Uiso 1 1 calc R . .
H3B H 0.1893 0.2603 0.0054 0.034 Uiso 1 1 calc R . .
C1 C 0.2482(4) 0.5175(4) -0.03109(5) 0.0262(8) Uani 1 1 d . . .
H1A H 0.2700 0.5093 -0.0432 0.031 Uiso 1 1 calc R . .
H1B H 0.1477 0.4873 -0.0303 0.031 Uiso 1 1 calc R . .
H101 H 0.3333 0.6667 -0.0140(3) 0.019(19) Uiso 1 3 d SD . .
H102 H 0.3333 0.6667 0.0447(3) 0.03(2) Uiso 1 3 d SD . .
O1S O 0.6667 0.3333 0.0833 0.33(2) Uani 1 6 d S . .

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
Br1 0.0324(3) 0.0324(3) 0.0189(4) 0.000 0.000 0.01622(15)
Br2 0.0386(3) 0.0337(3) 0.0237(3) -0.00039(16) -0.00003(17) 0.0206(2)
Zn3 0.0311(4) 0.0311(4) 0.0184(5) 0.000 0.000 0.01555(18)
N1 0.0268(19) 0.0268(19) 0.017(3) 0.000 0.000 0.0134(10)
N2 0.0287(19) 0.0287(19) 0.018(3) 0.000 0.000 0.0144(10)
O2 0.0294(15) 0.0310(15) 0.0213(14) -0.0001(11) 0.0003(11) 0.0130(13)
O1 0.0360(16) 0.0274(15) 0.0215(14) -0.0004(11) -0.0008(12) 0.0185(13)
C2 0.032(2) 0.030(2) 0.0200(19) -0.0022(16) 0.0007(16) 0.0153(18)
C4 0.027(2) 0.027(2) 0.026(2) -0.0003(17) -0.0005(16) 0.0086(17)
C5 0.034(2) 0.037(2) 0.024(2) -0.0033(17) -0.0030(17) 0.020(2)
C6 0.036(2) 0.031(2) 0.0200(19) -0.0007(16) -0.0014(17) 0.0170(19)
C3 0.034(2) 0.029(2) 0.023(2) 0.0027(16) -0.0007(17) 0.0162(19)
C1 0.026(2) 0.027(2) 0.0236(18) -0.0025(16) -0.0011(16) 0.0120(17)
O1S 0.28(3) 0.28(3) 0.43(6) 0.000 0.000 0.141(14)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Zn3 2.3826(11) . ?
Br2 Zn3 2.4304(5) . ?
Zn3 Br2 2.4303(5) 3_765 ?
Zn3 Br2 2.4303(5) 2_645 ?
N1 C1 1.500(4) . ?
N1 C1 1.500(4) 2_665 ?
N1 C1 1.500(4) 3_565 ?
N2 C6 1.510(4) . ?
N2 C6 1.510(4) 3_565 ?
N2 C6 1.510(4) 2_665 ?
O2 C5 1.439(5) . ?
O2 C4 1.439(5) . ?
O1 C2 1.425(5) . ?
O1 C3 1.427(5) . ?
C2 C1 1.516(6) . ?
C4 C3 1.510(6) . ?
C5 C6 1.515(6) . ?

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
Br1 Zn3 Br2 108.33(2) . 3_765 ?
Br1 Zn3 Br2 108.33(2) . 2_645 ?
Br2 Zn3 Br2 110.58(2) 3_765 2_645 ?
Br1 Zn3 Br2 108.34(2) . . ?
Br2 Zn3 Br2 110.58(2) 3_765 . ?
Br2 Zn3 Br2 110.58(2) 2_645 . ?
C1 N1 C1 111.7(2) . 2_665 ?
C1 N1 C1 111.7(2) . 3_565 ?
C1 N1 C1 111.7(2) 2_665 3_565 ?
C6 N2 C6 112.0(2) . 3_565 ?
C6 N2 C6 111.9(2) . 2_665 ?
C6 N2 C6 111.9(2) 3_565 2_665 ?
C5 O2 C4 113.2(3) . . ?
C2 O1 C3 110.3(3) . . ?
O1 C2 C1 106.6(3) . . ?
O2 C4 C3 110.2(3) . . ?
O2 C5 C6 111.9(3) . . ?
N2 C6 C5 111.2(3) . . ?
O1 C3 C4 110.9(3) . . ?
N1 C1 C2 110.7(3) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        66.39
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.203
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.111
_database_code_depnum_ccdc_archive 'CCDC 948436'
