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

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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data_p1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H40 Br8 N8 O10 Zn2'
_chemical_formula_weight         1562.82

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'
Br Br -0.2901 2.4595 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'

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                   14.333(6)
_cell_length_b                   21.282(8)
_cell_length_c                   17.076(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.043(7)
_cell_angle_gamma                90.00
_cell_volume                     5208(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.993
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3024
_exptl_absorpt_coefficient_mu    7.119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4148
_exptl_absorpt_correction_T_max  0.7173
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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            23875
_diffrn_reflns_av_R_equivalents  0.0919
_diffrn_reflns_av_sigmaI/netI    0.1330
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.42
_diffrn_reflns_theta_max         24.99
_reflns_number_total             9044
_reflns_number_gt                4718
_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 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)+(0.1565P)²+38.8321P] 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         9044
_refine_ls_number_parameters     631
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1736
_refine_ls_R_factor_gt           0.1000
_refine_ls_wR_factor_ref         0.3123
_refine_ls_wR_factor_gt          0.2657
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.038
_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 1.24336(12) 0.11497(8) 0.68377(10) 0.0355(5) Uani 1 1 d . . .
Zn2 Zn 0.74153(12) 0.37289(8) 0.31870(9) 0.0339(4) Uani 1 1 d . . .
Br1 Br 1.07546(14) 0.30254(11) 0.67035(11) 0.0671(6) Uani 1 1 d . . .
Br2 Br 0.86324(14) 0.33702(12) 0.60334(12) 0.0770(7) Uani 1 1 d . . .
Br3 Br 1.14116(14) 0.16619(11) 0.39734(12) 0.0714(7) Uani 1 1 d . . .
Br4 Br 0.92450(14) 0.19378(11) 0.33378(11) 0.0673(6) Uani 1 1 d . . .
Br5 Br 1.36202(15) 0.11589(10) 0.45350(14) 0.0752(7) Uani 1 1 d . . .
Br6 Br 1.56418(14) 0.09746(10) 0.36358(11) 0.0617(6) Uani 1 1 d . . .
Br7 Br 0.52635(17) 0.55789(11) 0.32541(12) 0.0751(7) Uani 1 1 d . . .
Br8 Br 0.33041(16) 0.58116(13) 0.42250(15) 0.0911(9) Uani 1 1 d . . .
C1 C 1.3975(16) 0.0942(11) 0.8363(13) 0.082(7) Uani 1 1 d . . .
H1A H 1.3583 0.0650 0.8083 0.123 Uiso 1 1 calc R . .
H1B H 1.3846 0.0919 0.8912 0.123 Uiso 1 1 calc R . .
H1C H 1.4618 0.0838 0.8281 0.123 Uiso 1 1 calc R . .
C2 C 1.3788(13) 0.1588(8) 0.8074(10) 0.052(4) Uani 1 1 d . . .
C3 C 1.3238(14) 0.2393(9) 0.7453(10) 0.059(5) Uani 1 1 d . . .
H3A H 1.2889 0.2635 0.7101 0.071 Uiso 1 1 calc R . .
C4 C 1.3816(15) 0.2613(10) 0.7961(12) 0.072(6) Uani 1 1 d . . .
H4A H 1.3939 0.3036 0.8051 0.087 Uiso 1 1 calc R . .
C5 C 1.4966(13) 0.2149(12) 0.8986(12) 0.073(6) Uani 1 1 d . . .
H5A H 1.5338 0.1768 0.8972 0.088 Uiso 1 1 calc R . .
H5B H 1.5376 0.2499 0.8875 0.088 Uiso 1 1 calc R . .
C6 C 1.4616(13) 0.2224(10) 0.9754(10) 0.061(5) Uani 1 1 d . . .
H6A H 1.4328 0.1833 0.9912 0.074 Uiso 1 1 calc R . .
H6B H 1.4135 0.2544 0.9741 0.074 Uiso 1 1 calc R . .
C7 C 1.5351(14) 0.2405(13) 1.0364(11) 0.084(7) Uani 1 1 d . . .
H7A H 1.5756 0.2047 1.0463 0.101 Uiso 1 1 calc R . .
H7B H 1.5729 0.2742 1.0159 0.101 Uiso 1 1 calc R . .
C8 C 1.4953(16) 0.2604(15) 1.1092(13) 0.107(10) Uani 1 1 d . . .
H8A H 1.4495 0.2299 1.1257 0.128 Uiso 1 1 calc R . .
H8B H 1.4638 0.3004 1.1016 0.128 Uiso 1 1 calc R . .
C9 C 1.6126(16) 0.2198(12) 1.2098(14) 0.083(7) Uani 1 1 d . . .
H9A H 1.6032 0.1769 1.2029 0.100 Uiso 1 1 calc R . .
C10 C 1.6744(12) 0.2490(9) 1.2618(10) 0.054(5) Uani 1 1 d . . .
H10A H 1.7159 0.2284 1.2956 0.065 Uiso 1 1 calc R . .
C11 C 1.6024(13) 0.3223(9) 1.1975(10) 0.056(5) Uani 1 1 d . . .
C12 C 1.5772(16) 0.3840(10) 1.1679(13) 0.078(7) Uani 1 1 d . . .
H12A H 1.5310 0.3797 1.1268 0.116 Uiso 1 1 calc R . .
H12B H 1.6315 0.4042 1.1477 0.116 Uiso 1 1 calc R . .
H12C H 1.5523 0.4088 1.2096 0.116 Uiso 1 1 calc R . .
C13 C 1.1020(13) 0.1397(8) 0.8413(11) 0.058(5) Uani 1 1 d . . .
H13A H 1.0585 0.1403 0.8834 0.086 Uiso 1 1 calc R . .
H13B H 1.0841 0.1708 0.8031 0.086 Uiso 1 1 calc R . .
H13C H 1.1634 0.1490 0.8614 0.086 Uiso 1 1 calc R . .
C14 C 1.1017(14) 0.0803(10) 0.8064(10) 0.062(5) Uani 1 1 d . . .
C15 C 1.1323(15) 0.0016(9) 0.7280(11) 0.068(6) Uani 1 1 d . . .
H15A H 1.1576 -0.0218 0.6876 0.082 Uiso 1 1 calc R . .
C16 C 1.0694(16) -0.0201(9) 0.7778(11) 0.070(6) Uani 1 1 d . . .
H16A H 1.0437 -0.0602 0.7786 0.083 Uiso 1 1 calc R . .
C17 C 0.9873(15) 0.0254(12) 0.8925(11) 0.082(7) Uani 1 1 d . . .
H17A H 0.9369 -0.0032 0.8791 0.099 Uiso 1 1 calc R . .
H17B H 0.9602 0.0666 0.9005 0.099 Uiso 1 1 calc R . .
C18 C 1.0324(14) 0.0044(11) 0.9672(10) 0.069(6) Uani 1 1 d . . .
H18A H 1.0642 -0.0351 0.9579 0.082 Uiso 1 1 calc R . .
H18B H 1.0793 0.0350 0.9827 0.082 Uiso 1 1 calc R . .
C19 C 0.9035(17) 0.3448(11) 0.1806(13) 0.087(7) Uani 1 1 d . . .
H19A H 0.8794 0.3182 0.2210 0.131 Uiso 1 1 calc R . .
H19B H 0.9704 0.3458 0.1846 0.131 Uiso 1 1 calc R . .
H19C H 0.8849 0.3285 0.1302 0.131 Uiso 1 1 calc R . .
C20 C 0.8688(13) 0.4045(10) 0.1891(10) 0.055(5) Uani 1 1 d . . .
C21 C 0.815(5) 0.483(3) 0.239(4) 0.079(16) Uani 0.50 1 d PU . .
H21A H 0.7914 0.5099 0.2783 0.095 Uiso 0.50 1 d PR . .
C21' C 0.782(5) 0.489(3) 0.218(4) 0.077(16) Uani 0.50 1 d PU . .
H21B H 0.7385 0.5158 0.2439 0.092 Uiso 0.50 1 d PR . .
C22 C 0.861(5) 0.506(3) 0.179(3) 0.074(16) Uani 0.50 1 d PU . .
H22A H 0.8710 0.5488 0.1624 0.089 Uiso 0.50 1 d PR . .
C22' C 0.829(5) 0.500(3) 0.146(3) 0.078(16) Uani 0.50 1 d PU . .
H22B H 0.8184 0.5340 0.1106 0.094 Uiso 0.50 1 d PR . .
C23 C 0.9506(18) 0.4435(11) 0.0743(13) 0.093(8) Uani 1 1 d . . .
H23A H 0.9228 0.4138 0.0377 0.112 Uiso 1 1 calc R . .
H23B H 1.0103 0.4267 0.0920 0.112 Uiso 1 1 calc R . .
C24 C 0.9655(15) 0.5051(10) 0.0339(11) 0.067(5) Uani 1 1 d . . .
H24A H 0.9910 0.5356 0.0707 0.080 Uiso 1 1 calc R . .
H24B H 0.9066 0.5211 0.0134 0.080 Uiso 1 1 calc R . .
C25 C 0.8212(10) 0.2881(8) 0.4333(9) 0.038(4) Uani 1 1 d . . .
C26 C 0.9119(11) 0.2651(8) 0.4708(9) 0.041(4) Uani 1 1 d . . .
C27 C 0.9429(10) 0.2894(7) 0.5435(9) 0.039(4) Uani 1 1 d . . .
C28 C 1.0310(10) 0.2720(7) 0.5720(8) 0.037(4) Uani 1 1 d . . .
C29 C 1.0899(10) 0.2332(7) 0.5321(9) 0.037(4) Uani 1 1 d . . .
C30 C 1.0590(10) 0.2110(7) 0.4588(9) 0.039(4) Uani 1 1 d . . .
C31 C 0.9696(11) 0.2265(9) 0.4319(9) 0.047(4) Uani 1 1 d . . .
C32 C 1.1792(12) 0.2101(8) 0.5710(9) 0.044(4) Uani 1 1 d . . .
C33 C 1.3274(12) 0.0211(8) 0.5817(9) 0.042(4) Uani 1 1 d . . .
C34 C 1.4428(11) 0.0495(7) 0.4801(9) 0.037(4) Uani 1 1 d . . .
C35 C 1.4151(11) 0.0104(7) 0.5397(8) 0.038(4) Uani 1 1 d . . .
C36 C 1.5270(11) 0.0405(7) 0.4416(9) 0.039(4) Uani 1 1 d . . .
C37 C 0.6686(13) 0.4741(10) 0.4115(10) 0.051(5) Uani 1 1 d . . .
C38 C 0.5827(12) 0.4884(7) 0.4594(9) 0.043(4) Uani 1 1 d . . .
C39 C 0.5133(12) 0.5256(7) 0.4282(9) 0.042(4) Uani 1 1 d . . .
C40 C 0.4274(10) 0.5339(7) 0.4658(9) 0.040(4) Uani 1 1 d . . .
N1 N 1.3203(9) 0.1732(7) 0.7501(7) 0.048(4) Uani 1 1 d . . .
N2 N 1.4229(11) 0.2112(8) 0.8353(8) 0.060(4) Uani 1 1 d . . .
N3 N 1.5692(12) 0.2672(12) 1.1715(10) 0.092(7) Uani 1 1 d . . .
N4 N 1.6648(9) 0.3110(6) 1.2557(7) 0.041(3) Uani 1 1 d . . .
N5 N 1.1550(10) 0.0637(7) 0.7441(8) 0.050(4) Uani 1 1 d . . .
N6 N 1.0502(11) 0.0287(7) 0.8275(8) 0.058(4) Uani 1 1 d . . .
N7 N 0.8101(11) 0.4241(7) 0.2416(8) 0.057(4) Uani 1 1 d . . .
N8 N 0.8904(14) 0.4512(8) 0.1405(10) 0.082(6) Uani 1 1 d . . .
O1 O 1.1644(7) 0.1592(5) 0.6088(7) 0.047(3) Uani 1 1 d . . .
O2 O 1.2516(8) 0.2373(6) 0.5618(7) 0.055(3) Uani 1 1 d . . .
O3 O 0.8333(8) 0.3344(6) 0.3884(7) 0.053(3) Uani 1 1 d . . .
O4 O 0.7483(8) 0.2605(7) 0.4453(7) 0.066(4) Uani 1 1 d . . .
O5 O 0.6492(8) 0.4220(5) 0.3727(7) 0.054(3) Uani 1 1 d . . .
O6 O 0.7378(9) 0.5014(7) 0.4159(8) 0.072(4) Uani 1 1 d . . .
O7 O 1.3384(7) 0.0635(6) 0.6361(7) 0.049(3) Uani 1 1 d . . .
O8 O 1.2576(8) -0.0053(6) 0.5642(7) 0.057(3) Uani 1 1 d . . .
O1W O 1.2536(13) -0.1347(7) 0.4771(10) 0.106(6) Uani 1 1 d . . .
H1WA H 1.2526 -0.1675 0.5054 0.127 Uiso 1 1 d R . .
H1WB H 1.2541 -0.1027 0.5068 0.127 Uiso 1 1 d R . .
O2W O 1.2477(15) 0.1253(8) 0.9982(11) 0.124(7) Uani 1 1 d . . .
H2WA H 1.2492 0.1595 1.0240 0.149 Uiso 1 1 d R . .
H2WB H 1.2519 0.0948 1.0302 0.149 Uiso 1 1 d R . .


_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 1.937(11) . ?
Zn1 O7 1.938(11) . ?
Zn1 N5 1.976(14) . ?
Zn1 N1 1.999(14) . ?
Zn2 O5 1.935(11) . ?
Zn2 O3 1.940(10) . ?
Zn2 N7 1.983(13) . ?
Zn2 N4 2.014(13) 1_454 ?
Br1 C28 1.900(14) . ?
Br2 C27 1.848(14) . ?
Br3 C30 1.855(14) . ?
Br4 C31 1.916(16) . ?
Br5 C34 1.877(14) . ?
Br6 C36 1.886(14) . ?
Br7 C39 1.899(14) . ?
Br8 C40 1.858(14) . ?
C1 C2 1.48(3) . ?
C2 N1 1.31(2) . ?
C2 N2 1.36(2) . ?
C3 C4 1.28(2) . ?
C3 N1 1.41(2) . ?
C4 N2 1.39(2) . ?
C5 C6 1.42(3) . ?
C5 N2 1.50(2) . ?
C6 C7 1.52(2) . ?
C7 C8 1.44(3) . ?
C8 N3 1.49(2) . ?
C9 N3 1.35(3) . ?
C9 C10 1.39(2) . ?
C10 N4 1.33(2) . ?
C11 N3 1.34(3) . ?
C11 N4 1.35(2) . ?
C11 C12 1.45(3) . ?
C13 C14 1.40(3) . ?
C14 N5 1.37(2) . ?
C14 N6 1.38(2) . ?
C15 C16 1.33(3) . ?
C15 N5 1.39(2) . ?
C16 N6 1.37(2) . ?
C17 N6 1.44(2) . ?
C17 C18 1.49(3) . ?
C18 C18 1.48(3) 3_757 ?
C19 C20 1.37(3) . ?
C20 N7 1.31(2) . ?
C20 N8 1.33(2) . ?
C20 C21 2.02(7) . ?
C21 C21' 0.60(11) . ?
C21 N7 1.25(7) . ?
C21 C22 1.32(7) . ?
C21 C22' 1.63(11) . ?
C21' C22 1.37(12) . ?
C21' C22' 1.43(7) . ?
C21' N7 1.49(5) . ?
C22 C22' 0.73(9) . ?
C22 N8 1.41(6) . ?
C22' N8 1.36(6) . ?
C23 N8 1.44(2) . ?
C23 C24 1.50(3) . ?
C24 C24 1.55(4) 3_765 ?
C25 O4 1.220(18) . ?
C25 O3 1.262(19) . ?
C25 C26 1.52(2) . ?
C26 C31 1.35(2) . ?
C26 C27 1.41(2) . ?
C27 C28 1.40(2) . ?
C28 C29 1.37(2) . ?
C29 C30 1.40(2) . ?
C29 C32 1.51(2) . ?
C30 C31 1.39(2) . ?
C32 O2 1.201(19) . ?
C32 O1 1.282(19) . ?
C33 O8 1.180(19) . ?
C33 O7 1.30(2) . ?
C33 C35 1.48(2) . ?
C34 C35 1.38(2) . ?
C34 C36 1.40(2) . ?
C35 C36 1.40(2) 3_856 ?
C36 C35 1.40(2) 3_856 ?
C37 O6 1.15(2) . ?
C37 O5 1.32(2) . ?
C37 C38 1.52(2) . ?
C38 C39 1.37(2) . ?
C38 C40 1.37(2) 3_666 ?
C39 C40 1.41(2) . ?
C40 C38 1.37(2) 3_666 ?
N4 Zn2 2.014(13) 1_656 ?

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 O7 113.8(5) . . ?
O1 Zn1 N5 104.0(5) . . ?
O7 Zn1 N5 111.6(5) . . ?
O1 Zn1 N1 112.5(5) . . ?
O7 Zn1 N1 101.8(5) . . ?
N5 Zn1 N1 113.5(6) . . ?
O5 Zn2 O3 113.5(5) . . ?
O5 Zn2 N7 111.8(6) . . ?
O3 Zn2 N7 107.5(6) . . ?
O5 Zn2 N4 103.7(5) . 1_454 ?
O3 Zn2 N4 114.1(5) . 1_454 ?
N7 Zn2 N4 106.1(6) . 1_454 ?
N1 C2 N2 110.8(16) . . ?
N1 C2 C1 125.0(18) . . ?
N2 C2 C1 124.2(17) . . ?
C4 C3 N1 110.4(17) . . ?
C3 C4 N2 108.2(18) . . ?
C6 C5 N2 114.5(16) . . ?
C5 C6 C7 114.2(17) . . ?
C8 C7 C6 112.8(17) . . ?
C7 C8 N3 110.9(19) . . ?
N3 C9 C10 105(2) . . ?
N4 C10 C9 109.2(18) . . ?
N3 C11 N4 108.5(17) . . ?
N3 C11 C12 126.3(19) . . ?
N4 C11 C12 125.2(17) . . ?
N5 C14 N6 107.9(18) . . ?
N5 C14 C13 124.7(18) . . ?
N6 C14 C13 127.4(17) . . ?
C16 C15 N5 111.2(16) . . ?
C15 C16 N6 106.1(17) . . ?
N6 C17 C18 114.0(16) . . ?
C18 C18 C17 115(2) 3_757 . ?
N7 C20 N8 110.3(17) . . ?
N7 C20 C19 127.3(18) . . ?
N8 C20 C19 122.4(18) . . ?
N7 C20 C21 37(2) . . ?
N8 C20 C21 75(2) . . ?
C19 C20 C21 161(2) . . ?
C21' C21 N7 102(10) . . ?
C21' C21 C22 82(10) . . ?
N7 C21 C22 116(6) . . ?
C21' C21 C22' 60(10) . . ?
N7 C21 C22' 106(6) . . ?
C22 C21 C22' 26(4) . . ?
C21' C21 C20 104(10) . . ?
N7 C21 C20 39(2) . . ?
C22 C21 C20 78(4) . . ?
C22' C21 C20 74(4) . . ?
C21 C21' C22 72(10) . . ?
C21 C21' C22' 99(10) . . ?
C22 C21' C22' 30(4) . . ?
C21 C21' N7 55(10) . . ?
C22 C21' N7 99(5) . . ?
C22' C21' N7 105(4) . . ?
C22' C22 C21 102(10) . . ?
C22' C22 C21' 79(10) . . ?
C21 C22 C21' 26(4) . . ?
C22' C22 N8 71(8) . . ?
C21 C22 N8 102(5) . . ?
C21' C22 N8 105(6) . . ?
C22 C22' N8 78(9) . . ?
C22 C22' C21' 71(10) . . ?
N8 C22' C21' 105(4) . . ?
C22 C22' C21 52(8) . . ?
N8 C22' C21 89(4) . . ?
C21' C22' C21 21(4) . . ?
N8 C23 C24 110.7(18) . . ?
C23 C24 C24 109(2) . 3_765 ?
O4 C25 O3 127.3(14) . . ?
O4 C25 C26 120.2(15) . . ?
O3 C25 C26 112.4(14) . . ?
C31 C26 C27 118.1(14) . . ?
C31 C26 C25 121.1(14) . . ?
C27 C26 C25 120.4(14) . . ?
C28 C27 C26 118.6(14) . . ?
C28 C27 Br2 121.2(12) . . ?
C26 C27 Br2 120.0(11) . . ?
C29 C28 C27 123.2(14) . . ?
C29 C28 Br1 116.5(11) . . ?
C27 C28 Br1 120.2(11) . . ?
C28 C29 C30 117.4(13) . . ?
C28 C29 C32 120.0(14) . . ?
C30 C29 C32 122.3(14) . . ?
C31 C30 C29 119.2(13) . . ?
C31 C30 Br3 121.7(12) . . ?
C29 C30 Br3 119.0(11) . . ?
C26 C31 C30 123.4(15) . . ?
C26 C31 Br4 116.9(12) . . ?
C30 C31 Br4 119.7(12) . . ?
O2 C32 O1 128.6(15) . . ?
O2 C32 C29 120.9(14) . . ?
O1 C32 C29 110.4(14) . . ?
O8 C33 O7 126.9(15) . . ?
O8 C33 C35 121.9(16) . . ?
O7 C33 C35 111.2(15) . . ?
C35 C34 C36 121.7(13) . . ?
C35 C34 Br5 116.7(11) . . ?
C36 C34 Br5 121.6(11) . . ?
C34 C35 C36 117.3(14) . 3_856 ?
C34 C35 C33 121.6(13) . . ?
C36 C35 C33 121.0(14) 3_856 . ?
C35 C36 C34 120.9(13) 3_856 . ?
C35 C36 Br6 119.1(12) 3_856 . ?
C34 C36 Br6 120.1(11) . . ?
O6 C37 O5 129.2(17) . . ?
O6 C37 C38 124.6(17) . . ?
O5 C37 C38 105.8(16) . . ?
C39 C38 C40 118.2(14) . 3_666 ?
C39 C38 C37 119.7(14) . . ?
C40 C38 C37 122.1(15) 3_666 . ?
C38 C39 C40 122.0(14) . . ?
C38 C39 Br7 119.0(12) . . ?
C40 C39 Br7 118.5(11) . . ?
C38 C40 C39 119.2(13) 3_666 . ?
C38 C40 Br8 117.8(11) 3_666 . ?
C39 C40 Br8 122.7(11) . . ?
C2 N1 C3 104.7(14) . . ?
C2 N1 Zn1 128.0(13) . . ?
C3 N1 Zn1 127.3(11) . . ?
C2 N2 C4 105.6(14) . . ?
C2 N2 C5 127.6(17) . . ?
C4 N2 C5 126.7(17) . . ?
C11 N3 C9 109.7(16) . . ?
C11 N3 C8 124(2) . . ?
C9 N3 C8 126(2) . . ?
C10 N4 C11 107.5(15) . . ?
C10 N4 Zn2 123.4(11) . 1_656 ?
C11 N4 Zn2 128.8(12) . 1_656 ?
C14 N5 C15 105.6(15) . . ?
C14 N5 Zn1 129.4(14) . . ?
C15 N5 Zn1 124.9(11) . . ?
C14 N6 C16 109.1(15) . . ?
C14 N6 C17 125.9(18) . . ?
C16 N6 C17 125.0(18) . . ?
C21 N7 C20 104(4) . . ?
C21 N7 C21' 23(6) . . ?
C20 N7 C21' 106(3) . . ?
C21 N7 Zn2 127(3) . . ?
C20 N7 Zn2 127.7(13) . . ?
C21' N7 Zn2 124(3) . . ?
C20 N8 C22' 111(3) . . ?
C20 N8 C22 105(3) . . ?
C22' N8 C22 30(4) . . ?
C20 N8 C23 123.4(18) . . ?
C22' N8 C23 123(3) . . ?
C22 N8 C23 130(3) . . ?
C32 O1 Zn1 130.1(11) . . ?
C25 O3 Zn2 127.1(10) . . ?
C37 O5 Zn2 123.6(11) . . ?
C33 O7 Zn1 127.9(10) . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         1.427
_refine_diff_density_min         -1.098
_refine_diff_density_rms         0.230
_database_code_depnum_ccdc_archive 'CCDC 1001680'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_p2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H20 Br4 Cd N6 O8'
_chemical_formula_weight         856.42

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

_cell_length_a                   8.491(11)
_cell_length_b                   9.107(13)
_cell_length_c                   9.210(12)
_cell_angle_alpha                71.18(2)
_cell_angle_beta                 84.23(2)
_cell_angle_gamma                65.210(18)
_cell_volume                     611.5(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             410
_exptl_absorpt_coefficient_mu    7.482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4671
_exptl_absorpt_correction_T_max  0.5859
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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            3018
_diffrn_reflns_av_R_equivalents  0.0162
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.34
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2093
_reflns_number_gt                1850
_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 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)+(0.0471P)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_number_reflns         2093
_refine_ls_number_parameters     160
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0297
_refine_ls_wR_factor_ref         0.0770
_refine_ls_wR_factor_gt          0.0750
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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
Cd1 Cd 0.5000 0.5000 0.5000 0.02251(14) Uani 1 2 d S . .
Br1 Br 0.88626(6) 0.39777(5) 0.95155(6) 0.04008(16) Uani 1 1 d . . .
Br2 Br 1.26022(6) 0.11420(6) 1.12343(5) 0.03346(15) Uani 1 1 d . . .
C1 C 0.7622(6) 0.6656(6) 0.5434(5) 0.0364(11) Uani 1 1 d . . .
H1 H 0.7751 0.6113 0.6488 0.044 Uiso 1 1 calc R . .
C2 C 0.6858(7) 0.7521(7) 0.3160(5) 0.0436(12) Uani 1 1 d . . .
H2 H 0.6305 0.7703 0.2257 0.052 Uiso 1 1 calc R . .
C3 C 0.9704(5) 0.7997(6) 0.5223(5) 0.0310(10) Uani 1 1 d . . .
H3A H 1.0817 0.7408 0.4834 0.037 Uiso 1 1 calc R . .
H3B H 0.9805 0.7565 0.6335 0.037 Uiso 1 1 calc R . .
C4 C 0.9292(5) 0.9846(6) 0.4725(5) 0.0302(9) Uani 1 1 d . . .
H4A H 0.8197 1.0440 0.5137 0.036 Uiso 1 1 calc R . .
H4B H 0.9171 1.0292 0.3614 0.036 Uiso 1 1 calc R . .
C5 C 0.6834(5) 0.2517(5) 0.8291(5) 0.0239(9) Uani 1 1 d . . .
C6 C 0.8462(5) 0.1201(5) 0.9200(4) 0.0204(8) Uani 1 1 d . . .
C7 C 0.9539(5) 0.1685(5) 0.9783(4) 0.0235(8) Uani 1 1 d . . .
C8 C 1.1060(5) 0.0500(5) 1.0547(4) 0.0227(8) Uani 1 1 d . . .
N1 N 0.6640(5) 0.6540(5) 0.4506(4) 0.0327(8) Uani 1 1 d . . .
N2 N 0.8394(4) 0.7626(4) 0.4692(4) 0.0274(8) Uani 1 1 d . . .
N3 N 0.7908(6) 0.8210(6) 0.3202(4) 0.0483(11) Uani 1 1 d . . .
O1 O 0.6984(4) 0.2969(4) 0.6887(3) 0.0338(7) Uani 1 1 d . . .
O1W O 0.6418(4) 0.3960(4) 0.3067(3) 0.0349(7) Uani 1 1 d . . .
H1WA H 0.6139 0.3157 0.2997 0.042 Uiso 1 1 d R . .
H1WB H 0.6147 0.4771 0.2180 0.042 Uiso 1 1 d R . .
O2 O 0.5511(4) 0.3007(4) 0.8999(3) 0.0325(7) Uani 1 1 d . . .
O2W O 0.5532(5) 0.1917(5) 1.2085(4) 0.0475(9) Uani 1 1 d . . .
H2WA H 0.5529 0.2258 1.1110 0.057 Uiso 1 1 d R . .
H2WB H 0.6209 0.0867 1.2398 0.057 Uiso 1 1 d R . .


_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
Cd1 O1 2.276(3) 2_666 ?
Cd1 O1 2.276(3) . ?
Cd1 N1 2.283(4) . ?
Cd1 N1 2.283(4) 2_666 ?
Cd1 O1W 2.284(4) 2_666 ?
Cd1 O1W 2.284(4) . ?
Br1 C7 1.855(5) . ?
Br2 C8 1.873(4) . ?
C1 N2 1.297(5) . ?
C1 N1 1.309(6) . ?
C2 N3 1.296(6) . ?
C2 N1 1.322(6) . ?
C3 N2 1.457(5) . ?
C3 C4 1.486(6) . ?
C4 C4 1.509(8) 2_776 ?
C5 O2 1.228(5) . ?
C5 O1 1.235(5) . ?
C5 C6 1.498(5) . ?
C6 C8 1.370(6) 2_757 ?
C6 C7 1.381(5) . ?
C7 C8 1.361(6) . ?
C8 C6 1.370(6) 2_757 ?
N2 N3 1.340(5) . ?

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 Cd1 O1 180.000(1) 2_666 . ?
O1 Cd1 N1 91.06(15) 2_666 . ?
O1 Cd1 N1 88.94(15) . . ?
O1 Cd1 N1 88.94(15) 2_666 2_666 ?
O1 Cd1 N1 91.06(15) . 2_666 ?
N1 Cd1 N1 180.0 . 2_666 ?
O1 Cd1 O1W 95.27(14) 2_666 2_666 ?
O1 Cd1 O1W 84.73(14) . 2_666 ?
N1 Cd1 O1W 93.76(14) . 2_666 ?
N1 Cd1 O1W 86.24(14) 2_666 2_666 ?
O1 Cd1 O1W 84.73(14) 2_666 . ?
O1 Cd1 O1W 95.27(14) . . ?
N1 Cd1 O1W 86.24(14) . . ?
N1 Cd1 O1W 93.76(14) 2_666 . ?
O1W Cd1 O1W 180.000(1) 2_666 . ?
N2 C1 N1 111.2(4) . . ?
N3 C2 N1 114.5(4) . . ?
N2 C3 C4 112.8(4) . . ?
C3 C4 C4 110.5(5) . 2_776 ?
O2 C5 O1 127.2(4) . . ?
O2 C5 C6 117.7(4) . . ?
O1 C5 C6 115.0(3) . . ?
C8 C6 C7 118.3(4) 2_757 . ?
C8 C6 C5 121.4(3) 2_757 . ?
C7 C6 C5 120.3(4) . . ?
C8 C7 C6 120.6(4) . . ?
C8 C7 Br1 120.7(3) . . ?
C6 C7 Br1 118.7(3) . . ?
C7 C8 C6 121.1(4) . 2_757 ?
C7 C8 Br2 121.1(3) . . ?
C6 C8 Br2 117.7(3) 2_757 . ?
C1 N1 C2 102.4(4) . . ?
C1 N1 Cd1 130.1(3) . . ?
C2 N1 Cd1 127.4(3) . . ?
C1 N2 N3 108.8(3) . . ?
C1 N2 C3 130.2(4) . . ?
N3 N2 C3 120.8(3) . . ?
C2 N3 N2 103.0(4) . . ?
C5 O1 Cd1 129.7(3) . . ?

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         0.889
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.113
_database_code_depnum_ccdc_archive 'CCDC 1001681'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_p3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H10 Br4 N6 O4 Zn'
_chemical_formula_weight         723.30

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'
Br Br -0.2901 2.4595 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'

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                   9.6238(8)
_cell_length_b                   17.2400(14)
_cell_length_c                   12.7886(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.914(2)
_cell_angle_gamma                90.00
_cell_volume                     2120.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(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          0.08
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1376
_exptl_absorpt_coefficient_mu    8.731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3745
_exptl_absorpt_correction_T_max  0.5801
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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            9882
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3711
_reflns_number_gt                2597
_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 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)+(0.0327P)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_number_reflns         3711
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.0773
_refine_ls_wR_factor_gt          0.0683
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_restrained_S_all      0.955
_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
Br1 Br 1.09837(5) -0.03139(3) 0.86900(4) 0.04547(16) Uani 1 1 d . . .
Br2 Br 1.22878(5) -0.11566(3) 0.65694(4) 0.04993(17) Uani 1 1 d . . .
Br3 Br 0.70149(6) -0.10564(3) 0.45508(5) 0.05650(18) Uani 1 1 d . . .
Br4 Br 0.57509(5) -0.01229(3) 0.65887(5) 0.06018(19) Uani 1 1 d . . .
Zn1 Zn 1.12822(6) -0.15741(3) 0.29449(4) 0.03993(17) Uani 1 1 d . . .
C14 C 1.0396(4) -0.0880(2) 0.6604(3) 0.0299(11) Uani 1 1 d . . .
C12 C 0.8468(5) -0.0269(2) 0.7459(3) 0.0302(11) Uani 1 1 d . . .
O3 O 0.7515(4) -0.00929(18) 0.9141(3) 0.0493(10) Uani 1 1 d . . .
O2 O 1.0081(4) -0.21429(18) 0.4699(3) 0.0462(9) Uani 1 1 d . . .
O1 O 1.0628(4) -0.09665(17) 0.4118(3) 0.0449(9) Uani 1 1 d . . .
C13 C 0.9857(5) -0.0515(2) 0.7477(3) 0.0296(10) Uani 1 1 d . . .
C10 C 0.8152(5) -0.0828(2) 0.5746(4) 0.0348(11) Uani 1 1 d . . .
C9 C 0.9540(5) -0.1039(2) 0.5734(3) 0.0306(11) Uani 1 1 d . . .
O4 O 0.7950(3) 0.09583(17) 0.8204(2) 0.0399(8) Uani 1 1 d . . .
C11 C 0.7631(4) -0.0437(2) 0.6594(4) 0.0335(11) Uani 1 1 d . . .
N6 N 0.2865(4) -0.2738(2) -0.1617(3) 0.0419(10) Uani 1 1 d . . .
C6 C 0.4115(6) -0.2709(3) -0.2064(5) 0.0568(16) Uani 1 1 d . . .
H6 H 0.4385 -0.3059 -0.2572 0.068 Uiso 1 1 calc R . .
N5 N 0.4911(5) -0.2146(3) -0.1722(4) 0.0644(14) Uani 1 1 d . . .
C15 C 0.7934(5) 0.0230(3) 0.8357(4) 0.0363(12) Uani 1 1 d . . .
C7 C 0.2915(5) -0.2157(3) -0.0942(4) 0.0404(12) Uani 1 1 d . . .
H7 H 0.2208 -0.2023 -0.0498 0.048 Uiso 1 1 calc R . .
C5 C 0.4654(5) -0.1117(3) -0.0418(4) 0.0502(14) Uani 1 1 d . . .
H5A H 0.3877 -0.0834 -0.0141 0.060 Uiso 1 1 calc R . .
H5B H 0.5125 -0.0777 -0.0894 0.060 Uiso 1 1 calc R . .
C8 C 1.0125(5) -0.1433(3) 0.4785(4) 0.0364(12) Uani 1 1 d . . .
N4 N 0.4127(4) -0.1794(2) -0.0994(3) 0.0423(10) Uani 1 1 d . . .
N1 N 0.9612(4) -0.1982(2) 0.2156(3) 0.0390(10) Uani 1 1 d . . .
N2 N 0.7866(4) -0.1934(2) 0.1033(3) 0.0409(10) Uani 1 1 d . . .
C2 C 0.9157(5) -0.1715(3) 0.1234(4) 0.0372(12) Uani 1 1 d . . .
H2 H 0.9680 -0.1415 0.0789 0.045 Uiso 1 1 calc R . .
N3 N 0.7411(5) -0.2378(3) 0.1836(4) 0.0563(13) Uani 1 1 d . . .
C3 C 0.6957(5) -0.1746(3) 0.0129(4) 0.0442(13) Uani 1 1 d . . .
H3A H 0.6706 -0.2219 -0.0241 0.053 Uiso 1 1 calc R . .
H3B H 0.7451 -0.1414 -0.0346 0.053 Uiso 1 1 calc R . .
C4 C 0.5643(5) -0.1336(3) 0.0467(4) 0.0547(15) Uani 1 1 d . . .
H4A H 0.5162 -0.1672 0.0944 0.066 Uiso 1 1 calc R . .
H4B H 0.5908 -0.0870 0.0849 0.066 Uiso 1 1 calc R . .
C1 C 0.8485(6) -0.2386(3) 0.2475(4) 0.0555(16) Uani 1 1 d . . .
H1 H 0.8486 -0.2650 0.3109 0.067 Uiso 1 1 calc R . .


_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 C13 1.895(4) . ?
Br2 C14 1.884(4) . ?
Br3 C10 1.891(5) . ?
Br4 C11 1.888(4) . ?
Zn1 O1 1.952(3) . ?
Zn1 O4 1.976(3) 3_756 ?
Zn1 N6 1.995(4) 4_656 ?
Zn1 N1 1.997(4) . ?
C14 C9 1.389(6) . ?
C14 C13 1.397(6) . ?
C12 C11 1.377(6) . ?
C12 C13 1.402(6) . ?
C12 C15 1.538(6) . ?
O3 C15 1.227(5) . ?
O2 C8 1.229(5) . ?
O1 C8 1.279(5) . ?
C10 C9 1.385(6) . ?
C10 C11 1.385(6) . ?
C9 C8 1.515(6) . ?
O4 C15 1.270(5) . ?
O4 Zn1 1.976(3) 3_756 ?
N6 C7 1.323(6) . ?
N6 C6 1.350(6) . ?
N6 Zn1 1.995(4) 4_455 ?
C6 N5 1.304(7) . ?
N5 N4 1.360(5) . ?
C7 N4 1.328(6) . ?
C5 N4 1.461(6) . ?
C5 C4 1.503(7) . ?
N1 C2 1.327(6) . ?
N1 C1 1.362(6) . ?
N2 C2 1.315(6) . ?
N2 N3 1.366(5) . ?
N2 C3 1.462(6) . ?
N3 C1 1.295(7) . ?
C3 C4 1.524(7) . ?

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 O4 114.93(12) . 3_756 ?
O1 Zn1 N6 111.47(16) . 4_656 ?
O4 Zn1 N6 103.11(15) 3_756 4_656 ?
O1 Zn1 N1 107.59(15) . . ?
O4 Zn1 N1 97.38(15) 3_756 . ?
N6 Zn1 N1 121.77(16) 4_656 . ?
C9 C14 C13 120.2(4) . . ?
C9 C14 Br2 118.6(3) . . ?
C13 C14 Br2 121.2(3) . . ?
C11 C12 C13 118.8(4) . . ?
C11 C12 C15 121.1(4) . . ?
C13 C12 C15 119.9(4) . . ?
C8 O1 Zn1 108.3(3) . . ?
C14 C13 C12 120.1(4) . . ?
C14 C13 Br1 121.3(3) . . ?
C12 C13 Br1 118.5(3) . . ?
C9 C10 C11 120.7(4) . . ?
C9 C10 Br3 118.0(3) . . ?
C11 C10 Br3 121.3(3) . . ?
C10 C9 C14 119.0(4) . . ?
C10 C9 C8 120.7(4) . . ?
C14 C9 C8 120.3(4) . . ?
C15 O4 Zn1 130.7(3) . 3_756 ?
C12 C11 C10 120.9(4) . . ?
C12 C11 Br4 118.5(3) . . ?
C10 C11 Br4 120.6(3) . . ?
C7 N6 C6 103.6(4) . . ?
C7 N6 Zn1 130.1(3) . 4_455 ?
C6 N6 Zn1 125.9(4) . 4_455 ?
N5 C6 N6 114.0(5) . . ?
C6 N5 N4 103.3(4) . . ?
O3 C15 O4 125.5(4) . . ?
O3 C15 C12 118.9(4) . . ?
O4 C15 C12 115.6(4) . . ?
N6 C7 N4 109.7(4) . . ?
N4 C5 C4 112.3(4) . . ?
O2 C8 O1 125.4(5) . . ?
O2 C8 C9 120.4(4) . . ?
O1 C8 C9 114.3(4) . . ?
C7 N4 N5 109.4(4) . . ?
C7 N4 C5 129.9(4) . . ?
N5 N4 C5 120.7(4) . . ?
C2 N1 C1 101.6(4) . . ?
C2 N1 Zn1 124.3(3) . . ?
C1 N1 Zn1 131.7(4) . . ?
C2 N2 N3 109.7(4) . . ?
C2 N2 C3 128.9(4) . . ?
N3 N2 C3 121.4(4) . . ?
N2 C2 N1 110.9(4) . . ?
C1 N3 N2 102.2(4) . . ?
N2 C3 C4 111.0(4) . . ?
C5 C4 C3 114.4(4) . . ?
N3 C1 N1 115.6(5) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.106


_database_code_depnum_ccdc_archive 'CCDC 1001682'
