# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound_1'
_database_code_depnum_ccdc_archive 'CCDC 841881'
_audit_update_record             
;
2011-08-28 deposited with the CCDC.
2015-03-05 downloaded from the CCDC.
;
#TrackingRef '.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H20 Cl N10 O Zn2'
_chemical_formula_sum            'C28 H20 Cl N10 O Zn2'
_chemical_formula_weight         678.77

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   P21/c

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                   14.0528(6)
_cell_length_b                   17.8524(7)
_cell_length_c                   11.2380(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.949(5)
_cell_angle_gamma                90.00
_cell_volume                     2747.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1372.0
_exptl_absorpt_coefficient_mu    1.887
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_T_max  0.856
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      295(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            13149
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_sigmaI/netI    0.0795
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.87
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4834
_reflns_number_gt                3243
_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)+(0.0475P)²+3.7631P] 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         4840
_refine_ls_number_parameters     383
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0518
_refine_ls_wR_factor_ref         0.1287
_refine_ls_wR_factor_gt          0.1090
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_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 0.12336(4) 0.66248(3) -0.03821(6) 0.0362(2) Uani 1 1 d . . .
Zn2 Zn 0.21538(4) 0.48513(3) -0.08927(6) 0.03306(19) Uani 1 1 d . . .
Cl1 Cl 0.29553(12) 0.43797(9) -0.22309(14) 0.0523(4) Uani 1 1 d . . .
N10 N 0.0510(3) 0.6099(2) 0.0801(4) 0.0359(11) Uani 1 1 d . . .
N9 N -0.0425(3) 0.5962(2) 0.0257(4) 0.0379(11) Uani 1 1 d . . .
O1 O 0.1985(3) 0.5910(2) -0.1036(4) 0.0428(11) Uani 1 1 d . . .
N7 N -0.0175(3) 0.5509(2) 0.2104(4) 0.0400(11) Uani 1 1 d . . .
N11 N 0.2995(3) 0.4638(3) 0.0782(4) 0.0391(11) Uani 1 1 d . . .
N5 N 0.2986(3) 0.7361(2) 0.0892(4) 0.0424(12) Uani 1 1 d . . .
N4 N 0.2020(3) 0.7467(2) 0.0484(4) 0.0410(12) Uani 1 1 d . . .
C29 C 0.0652(4) 0.5813(3) 0.1951(5) 0.0350(13) Uani 1 1 d . . .
C28 C 0.3289(4) 0.5946(3) 0.3628(6) 0.0522(17) Uani 1 1 d . . .
H28 H 0.3858 0.6190 0.3557 0.063 Uiso 1 1 calc R . .
N3 N 0.1693(4) 0.7980(3) 0.1139(5) 0.0533(14) Uani 1 1 d . . .
C19 C 0.4509(4) 0.4901(4) 0.2179(6) 0.0563(18) Uani 1 1 d . . .
H19 H 0.5111 0.5141 0.2327 0.068 Uiso 1 1 calc R . .
C11 C 0.4203(4) 0.7839(3) 0.2642(5) 0.0432(14) Uani 1 1 d . . .
C20 C 0.3877(4) 0.4966(4) 0.1058(6) 0.0533(17) Uani 1 1 d . . .
H20 H 0.4069 0.5252 0.0461 0.064 Uiso 1 1 calc R . .
C14 C 0.3232(4) 0.7834(3) 0.1830(5) 0.0397(14) Uani 1 1 d . . .
C26 C 0.1562(4) 0.5771(3) 0.2890(5) 0.0384(13) Uani 1 1 d . . .
C22 C 0.4264(4) 0.5059(4) 0.5227(5) 0.0492(16) Uani 1 1 d . . .
H22 H 0.4147 0.4788 0.5938 0.059 Uiso 1 1 calc R . .
N2 N 0.2451(4) 0.8220(3) 0.1992(5) 0.0534(14) Uani 1 1 d . . .
C23 C 0.3319(4) 0.5442(4) 0.4565(5) 0.0499(16) Uani 1 1 d . . .
C27 C 0.2424(4) 0.6095(3) 0.2789(6) 0.0522(17) Uani 1 1 d . . .
H27 H 0.2429 0.6422 0.2146 0.063 Uiso 1 1 calc R . .
C21 C 0.4775(4) 0.4497(4) 0.4405(5) 0.0501(16) Uani 1 1 d . . .
H21 H 0.4849 0.3992 0.4755 0.060 Uiso 1 1 calc R . .
C8 C 0.6019(5) 0.7729(4) 0.4274(6) 0.0530(17) Uani 1 1 d . . .
C17 C 0.3365(4) 0.4107(3) 0.2760(5) 0.0454(15) Uani 1 1 d . . .
H17 H 0.3180 0.3782 0.3314 0.054 Uiso 1 1 calc R . .
C9 C 0.5307(5) 0.8227(4) 0.4465(6) 0.0599(18) Uani 1 1 d . . .
H9 H 0.5440 0.8537 0.5147 0.072 Uiso 1 1 calc R . .
C18 C 0.4246(4) 0.4477(3) 0.3088(5) 0.0408(14) Uani 1 1 d . . .
C16 C 0.2764(4) 0.4207(3) 0.1648(5) 0.0428(14) Uani 1 1 d . . .
H16 H 0.2162 0.3965 0.1479 0.051 Uiso 1 1 calc R . .
C24 C 0.2443(5) 0.5177(4) 0.4724(6) 0.071(2) Uani 1 1 d . . .
H24 H 0.2432 0.4874 0.5393 0.085 Uiso 1 1 calc R . .
C10 C 0.4422(4) 0.8270(4) 0.3680(6) 0.0567(17) Uani 1 1 d . . .
H10 H 0.3954 0.8597 0.3848 0.068 Uiso 1 1 calc R . .
C25 C 0.1568(5) 0.5349(4) 0.3914(6) 0.066(2) Uani 1 1 d . . .
H25 H 0.0982 0.5178 0.4066 0.079 Uiso 1 1 calc R . .
C13 C 0.5803(5) 0.7295(4) 0.3220(7) 0.069(2) Uani 1 1 d . . .
H13 H 0.6267 0.6962 0.3060 0.083 Uiso 1 1 calc R . .
C12 C 0.4914(5) 0.7352(4) 0.2412(6) 0.0616(19) Uani 1 1 d . . .
H12 H 0.4786 0.7063 0.1706 0.074 Uiso 1 1 calc R . .
C7 C 0.6939(6) 0.7708(4) 0.5244(8) 0.077(2) Uani 1 1 d . . .
N8 N -0.0822(3) 0.5611(2) 0.1043(4) 0.0397(11) Uani 1 1 d . . .
C6 C 0.7603(6) 0.7267(4) 0.5233(7) 0.073(2) Uani 1 1 d . . .
H6 H 0.7548 0.6963 0.4549 0.088 Uiso 1 1 calc R . .
C3 C 0.8524(5) 0.7179(4) 0.6266(7) 0.0633(19) Uani 1 1 d . . .
C4 C 0.9123(5) 0.6599(4) 0.6283(7) 0.067(2) Uani 1 1 d . . .
H4 H 0.9011 0.6263 0.5634 0.081 Uiso 1 1 calc R . .
C2 C 0.8751(5) 0.7669(4) 0.7242(7) 0.069(2) Uani 1 1 d . . .
H2 H 0.8358 0.8084 0.7267 0.083 Uiso 1 1 calc R . .
C5 C 0.9899(5) 0.6492(4) 0.7241(6) 0.0584(18) Uani 1 1 d . . .
H5 H 1.0287 0.6073 0.7213 0.070 Uiso 1 1 calc R . .
C1 C 0.9586(5) 0.7541(4) 0.8214(7) 0.0648(19) Uani 1 1 d . . .
H1A H 0.9742 0.7882 0.8855 0.078 Uiso 1 1 calc R . .
N1 N 1.0146(3) 0.6934(3) 0.8208(4) 0.0432(12) Uani 1 1 d . . .
H1 H 0.212(4) 0.604(3) -0.155(5) 0.03(2) 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 O1 1.906(4) . ?
Zn1 N4 1.987(4) . ?
Zn1 N1 2.016(5) 1_454 ?
Zn1 N10 2.071(4) . ?
Zn2 O1 1.907(4) . ?
Zn2 N11 2.021(4) . ?
Zn2 N8 2.018(4) 3_565 ?
Zn2 Cl1 2.2357(16) . ?
N10 N9 1.341(5) . ?
N10 C29 1.362(7) . ?
N9 N8 1.305(6) . ?
N7 C29 1.329(7) . ?
N7 N8 1.340(6) . ?
N11 C16 1.336(7) . ?
N11 C20 1.342(7) . ?
N5 C14 1.335(7) . ?
N5 N4 1.345(6) . ?
N4 N3 1.321(6) . ?
C29 C26 1.466(7) . ?
C28 C23 1.379(8) . ?
C28 C27 1.387(7) . ?
N3 N2 1.333(6) . ?
C19 C20 1.374(8) . ?
C19 C18 1.387(8) . ?
C11 C10 1.373(8) . ?
C11 C12 1.392(8) . ?
C11 C14 1.461(8) . ?
C14 N2 1.343(7) . ?
C26 C27 1.370(8) . ?
C26 C25 1.373(8) . ?
C22 C23 1.529(8) . ?
C22 C21 1.541(8) 3_666 ?
C22 C21 1.636(9) . ?
C23 C24 1.367(8) . ?
C21 C18 1.500(8) . ?
C21 C22 1.541(8) 3_666 ?
C8 C9 1.390(9) . ?
C8 C13 1.391(9) . ?
C8 C7 1.493(9) . ?
C17 C16 1.355(7) . ?
C17 C18 1.378(7) . ?
C9 C10 1.356(8) . ?
C24 C25 1.390(8) . ?
C13 C12 1.374(8) . ?
C7 C6 1.222(9) . ?
N8 Zn2 2.018(4) 3_565 ?
C6 C3 1.542(10) . ?
C3 C4 1.331(9) . ?
C3 C2 1.382(10) . ?
C4 C5 1.363(8) . ?
C2 C1 1.431(9) . ?
C5 N1 1.325(8) . ?
C1 N1 1.341(8) . ?
N1 Zn1 2.016(5) 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 N4 113.58(19) . . ?
O1 Zn1 N1 105.5(2) . 1_454 ?
N4 Zn1 N1 114.73(19) . 1_454 ?
O1 Zn1 N10 109.79(18) . . ?
N4 Zn1 N10 109.13(19) . . ?
N1 Zn1 N10 103.53(18) 1_454 . ?
O1 Zn2 N11 107.52(19) . . ?
O1 Zn2 N8 107.65(18) . 3_565 ?
N11 Zn2 N8 109.80(19) . 3_565 ?
O1 Zn2 Cl1 112.83(15) . . ?
N11 Zn2 Cl1 106.11(14) . . ?
N8 Zn2 Cl1 112.80(14) 3_565 . ?
N9 N10 C29 106.5(4) . . ?
N9 N10 Zn1 111.2(3) . . ?
C29 N10 Zn1 142.2(4) . . ?
N8 N9 N10 107.6(4) . . ?
Zn2 O1 Zn1 134.4(3) . . ?
C29 N7 N8 105.5(4) . . ?
C16 N11 C20 116.4(5) . . ?
C16 N11 Zn2 126.8(4) . . ?
C20 N11 Zn2 116.8(4) . . ?
C14 N5 N4 104.1(4) . . ?
N3 N4 N5 111.0(4) . . ?
N3 N4 Zn1 125.0(4) . . ?
N5 N4 Zn1 117.9(3) . . ?
N7 C29 N10 109.2(5) . . ?
N7 C29 C26 122.2(5) . . ?
N10 C29 C26 128.4(5) . . ?
C23 C28 C27 121.2(6) . . ?
N4 N3 N2 107.6(4) . . ?
C20 C19 C18 119.9(6) . . ?
C10 C11 C12 118.3(6) . . ?
C10 C11 C14 122.3(6) . . ?
C12 C11 C14 119.2(5) . . ?
N11 C20 C19 123.3(6) . . ?
N5 C14 N2 110.9(5) . . ?
N5 C14 C11 122.5(5) . . ?
N2 C14 C11 126.1(5) . . ?
C27 C26 C25 117.5(5) . . ?
C27 C26 C29 124.3(5) . . ?
C25 C26 C29 118.1(5) . . ?
C23 C22 C21 120.9(5) . 3_666 ?
C23 C22 C21 116.3(5) . . ?
C21 C22 C21 89.9(5) 3_666 . ?
N3 N2 C14 106.5(5) . . ?
C24 C23 C28 116.7(6) . . ?
C24 C23 C22 119.5(5) . . ?
C28 C23 C22 122.6(5) . . ?
C26 C27 C28 121.2(6) . . ?
C18 C21 C22 119.2(5) . 3_666 ?
C18 C21 C22 112.8(5) . . ?
C22 C21 C22 90.1(4) 3_666 . ?
C9 C8 C13 117.4(6) . . ?
C9 C8 C7 116.0(6) . . ?
C13 C8 C7 126.6(7) . . ?
C16 C17 C18 121.4(5) . . ?
C10 C9 C8 121.5(6) . . ?
C17 C18 C19 115.8(5) . . ?
C17 C18 C21 119.5(5) . . ?
C19 C18 C21 124.0(5) . . ?
N11 C16 C17 123.0(5) . . ?
C23 C24 C25 121.9(6) . . ?
C9 C10 C11 121.3(6) . . ?
C26 C25 C24 120.5(6) . . ?
C12 C13 C8 121.0(6) . . ?
C13 C12 C11 120.5(6) . . ?
C6 C7 C8 123.1(9) . . ?
N9 N8 N7 111.1(4) . . ?
N9 N8 Zn2 132.0(3) . 3_565 ?
N7 N8 Zn2 116.7(3) . 3_565 ?
C7 C6 C3 124.9(8) . . ?
C4 C3 C2 116.6(6) . . ?
C4 C3 C6 120.8(7) . . ?
C2 C3 C6 122.6(7) . . ?
C3 C4 C5 120.8(7) . . ?
C3 C2 C1 120.6(6) . . ?
N1 C5 C4 125.5(7) . . ?
N1 C1 C2 120.4(7) . . ?
C5 N1 C1 116.1(6) . . ?
C5 N1 Zn1 119.7(4) . 1_656 ?
C1 N1 Zn1 124.0(5) . 1_656 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.258
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.092
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound_2'
_database_code_depnum_ccdc_archive 'CCDC 841882'
_audit_update_record             
;
2011-08-28 deposited with the CCDC.
2015-03-05 downloaded from the CCDC.
;
#TrackingRef '.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H28 N13 O Zn2'
_chemical_formula_weight         693.36

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   P21/c

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                   7.4598(5)
_cell_length_b                   22.775(2)
_cell_length_c                   16.5096(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.131(8)
_cell_angle_gamma                90.00
_cell_volume                     2731.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1420
_exptl_absorpt_coefficient_mu    1.808
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      295(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            8670
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0773
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.94
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4679
_reflns_number_gt                3274
_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)+(0.0284P)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         4679
_refine_ls_number_parameters     401
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0485
_refine_ls_wR_factor_ref         0.0978
_refine_ls_wR_factor_gt          0.0829
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_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 0.34647(6) 0.26002(2) 0.22692(3) 0.02619(16) Uani 1 1 d . . .
Zn2 Zn 0.67161(6) 0.24686(2) 0.41930(3) 0.02616(16) Uani 1 1 d . . .
O1 O 0.4462(4) 0.26969(15) 0.3426(2) 0.0308(8) Uani 1 1 d . . .
N6 N 0.1715(4) 0.32890(16) 0.1918(2) 0.0276(9) Uani 1 1 d . . .
N10 N 0.5243(4) 0.25752(15) 0.1500(2) 0.0284(9) Uani 1 1 d . . .
N7 N 0.6289(4) 0.24971(15) 0.0373(2) 0.0271(9) Uani 1 1 d . . .
N5 N -1.0742(4) -0.12906(17) 0.0993(2) 0.0372(10) Uani 1 1 d . . .
N3 N -1.0485(4) -0.22252(18) 0.0743(2) 0.0381(10) Uani 1 1 d . . .
N9 N 0.6110(4) 0.20464(16) 0.1508(2) 0.0348(9) Uani 1 1 d . . .
N4 N -1.1624(4) -0.18108(19) 0.0838(3) 0.0418(11) Uani 1 1 d . . .
N13 N 0.5422(8) 0.0932(3) 0.3299(4) 0.099(2) Uani 1 1 d . . .
N12 N 0.6350(6) 0.1311(2) 0.3597(3) 0.0509(12) Uani 1 1 d . . .
N8 N 0.6730(4) 0.19984(16) 0.0839(2) 0.0338(9) Uani 1 1 d . . .
N1 N 0.1887(4) 0.18696(16) 0.1977(2) 0.0315(9) Uani 1 1 d . . .
N11 N 0.7403(5) 0.16796(19) 0.3919(3) 0.0454(11) Uani 1 1 d . . .
N2 N -0.8787(4) -0.19792(16) 0.0823(2) 0.0306(9) Uani 1 1 d . . .
C19 C 0.2048(6) 0.3801(2) 0.2308(3) 0.0362(12) Uani 1 1 d . . .
H19 H 0.2784 0.3805 0.2844 0.043 Uiso 1 1 calc R . .
C28 C 0.5371(5) 0.28413(19) 0.0793(3) 0.0236(10) Uani 1 1 d . . .
C3 C -0.0562(5) 0.0917(2) 0.1571(3) 0.0333(12) Uani 1 1 d . . .
C4 C -0.0480(5) 0.1260(2) 0.2279(3) 0.0330(11) Uani 1 1 d . . .
H4 H -0.1247 0.1174 0.2635 0.040 Uiso 1 1 calc R . .
C26 C 0.3396(6) 0.3494(2) -0.0229(3) 0.0417(13) Uani 1 1 d . . .
H26 H 0.3155 0.3184 -0.0605 0.050 Uiso 1 1 calc R . .
C6 C -0.1893(6) 0.0437(2) 0.1323(3) 0.0364(12) Uani 1 1 d . . .
H6 H -0.1613 0.0143 0.0980 0.044 Uiso 1 1 calc R . .
C5 C 0.0709(5) 0.1718(2) 0.2451(3) 0.0362(12) Uani 1 1 d . . .
H5 H 0.0712 0.1941 0.2924 0.043 Uiso 1 1 calc R . .
C1 C 0.1868(6) 0.1529(2) 0.1310(3) 0.0385(12) Uani 1 1 d . . .
H1A H 0.2685 0.1617 0.0977 0.046 Uiso 1 1 calc R . .
C2 C 0.0705(5) 0.1057(2) 0.1094(3) 0.0371(12) Uani 1 1 d . . .
H2 H 0.0761 0.0832 0.0631 0.044 Uiso 1 1 calc R . .
C25 C 0.4635(5) 0.34233(19) 0.0519(3) 0.0258(10) Uani 1 1 d . . .
C24 C 0.5123(5) 0.3905(2) 0.1029(3) 0.0367(12) Uani 1 1 d . . .
H24 H 0.6047 0.3871 0.1511 0.044 Uiso 1 1 calc R . .
C9 C -0.4816(5) -0.05266(19) 0.0817(3) 0.0339(11) Uani 1 1 d . . .
H9 H -0.3890 -0.0538 0.0524 0.041 Uiso 1 1 calc R . .
C16 C -0.0190(6) 0.3804(2) 0.0772(3) 0.0393(12) Uani 1 1 d . . .
H16 H -0.1024 0.3783 0.0237 0.047 Uiso 1 1 d R . .
C11 C -0.7551(5) -0.09578(19) 0.1117(3) 0.0283(11) Uani 1 1 d . . .
C10 C -0.6126(5) -0.0963(2) 0.0692(3) 0.0338(11) Uani 1 1 d . . .
H10 H -0.6063 -0.1266 0.0321 0.041 Uiso 1 1 calc R . .
C20 C 0.0088(6) 0.4914(2) 0.0679(3) 0.0399(12) Uani 1 1 d . . .
H20 H 0.0150 0.5244 0.1064 0.048 Uiso 1 1 calc R . .
C22 C 0.2830(5) 0.44901(19) 0.0116(3) 0.0318(11) Uani 1 1 d . . .
C7 C -0.3463(5) 0.0400(2) 0.1560(3) 0.0352(12) Uani 1 1 d . . .
H7 H -0.3725 0.0708 0.1884 0.042 Uiso 1 1 calc R . .
C8 C -0.4844(5) -0.00685(19) 0.1372(3) 0.0301(11) Uani 1 1 d . . .
C15 C 0.0531(6) 0.3296(2) 0.1166(3) 0.0418(13) Uani 1 1 d . . .
H15 H 0.0276 0.2939 0.0949 0.050 Uiso 1 1 d R . .
C17 C 0.0305(5) 0.4341(2) 0.1145(3) 0.0343(11) Uani 1 1 d . . .
C14 C -0.8992(5) -0.1409(2) 0.0975(3) 0.0294(11) Uani 1 1 d . . .
C21 C 0.1532(5) 0.5005(2) 0.0088(3) 0.0360(12) Uani 1 1 d . . .
H21 H 0.2220 0.5372 0.0224 0.043 Uiso 1 1 calc R . .
C27 C 0.2507(6) 0.4026(2) -0.0422(3) 0.0444(13) Uani 1 1 d . . .
H27 H 0.1670 0.4069 -0.0930 0.053 Uiso 1 1 calc R . .
C13 C -0.6282(5) -0.0070(2) 0.1796(3) 0.0401(13) Uani 1 1 d . . .
H13 H -0.6344 0.0230 0.2172 0.048 Uiso 1 1 calc R . .
C23 C 0.4246(5) 0.4436(2) 0.0828(3) 0.0412(13) Uani 1 1 d . . .
H23 H 0.4601 0.4760 0.1169 0.049 Uiso 1 1 calc R . .
C18 C 0.1355(6) 0.4327(2) 0.1956(3) 0.0456(14) Uani 1 1 d . . .
H18 H 0.1591 0.4673 0.2262 0.055 Uiso 1 1 calc R . .
C12 C -0.7597(5) -0.0503(2) 0.1665(3) 0.0395(13) Uani 1 1 d . . .
H12 H -0.8535 -0.0490 0.1952 0.047 Uiso 1 1 calc R . .
H1 H 0.387(5) 0.2885(19) 0.361(3) 0.025(14) 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 O1 1.898(3) . ?
Zn1 N1 2.032(3) . ?
Zn1 N10 2.034(4) . ?
Zn1 N6 2.039(3) . ?
Zn2 O1 1.932(3) . ?
Zn2 N11 1.950(4) . ?
Zn2 N2 1.997(3) 2 ?
Zn2 N7 2.046(3) 4_566 ?
O1 H1 0.73(4) . ?
N6 C19 1.328(5) . ?
N6 C15 1.350(5) . ?
N10 C28 1.338(5) . ?
N10 N9 1.366(5) . ?
N7 C28 1.334(5) . ?
N7 N8 1.369(5) . ?
N7 Zn2 2.046(3) 4_565 ?
N5 C14 1.340(5) . ?
N5 N4 1.351(5) . ?
N3 N4 1.303(5) . ?
N3 N2 1.364(4) . ?
N9 N8 1.295(5) . ?
N13 N12 1.145(6) . ?
N12 N11 1.190(5) . ?
N1 C1 1.345(6) . ?
N1 C5 1.348(5) . ?
N2 C14 1.338(5) . ?
N2 Zn2 1.997(3) 2_545 ?
C19 C18 1.380(6) . ?
C19 H19 0.9300 . ?
C28 C25 1.466(6) . ?
C3 C4 1.396(6) . ?
C3 C2 1.397(6) . ?
C3 C6 1.470(6) . ?
C4 C5 1.358(6) . ?
C4 H4 0.9300 . ?
C26 C25 1.373(6) . ?
C26 C27 1.384(6) . ?
C26 H26 0.9300 . ?
C6 C7 1.319(6) . ?
C6 H6 0.9300 . ?
C5 H5 0.9300 . ?
C1 C2 1.376(6) . ?
C1 H1A 0.9300 . ?
C2 H2 0.9300 . ?
C25 C24 1.381(6) . ?
C24 C23 1.380(6) . ?
C24 H24 0.9300 . ?
C9 C10 1.376(6) . ?
C9 C8 1.391(6) . ?
C9 H9 0.9300 . ?
C16 C15 1.376(6) . ?
C16 C17 1.383(6) . ?
C16 H16 0.9585 . ?
C11 C12 1.381(6) . ?
C11 C10 1.401(6) . ?
C11 C14 1.467(6) . ?
C10 H10 0.9300 . ?
C20 C17 1.503(6) . ?
C20 C21 1.551(5) 3_565 ?
C20 C21 1.623(6) . ?
C20 H20 0.9800 . ?
C22 C27 1.366(6) . ?
C22 C23 1.396(6) . ?
C22 C21 1.515(6) . ?
C7 C8 1.467(6) . ?
C7 H7 0.9300 . ?
C8 C13 1.408(6) . ?
C15 H15 0.8902 . ?
C17 C18 1.389(6) . ?
C21 C20 1.551(5) 3_565 ?
C21 H21 0.9800 . ?
C27 H27 0.9300 . ?
C13 C12 1.374(6) . ?
C13 H13 0.9300 . ?
C23 H23 0.9300 . ?
C18 H18 0.9300 . ?
C12 H12 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 114.05(15) . . ?
O1 Zn1 N10 117.95(13) . . ?
N1 Zn1 N10 104.69(14) . . ?
O1 Zn1 N6 106.04(14) . . ?
N1 Zn1 N6 105.28(13) . . ?
N10 Zn1 N6 108.05(14) . . ?
O1 Zn2 N11 109.35(16) . . ?
O1 Zn2 N2 112.47(14) . 2 ?
N11 Zn2 N2 109.41(15) . 2 ?
O1 Zn2 N7 108.26(13) . 4_566 ?
N11 Zn2 N7 111.24(16) . 4_566 ?
N2 Zn2 N7 106.09(14) 2 4_566 ?
Zn1 O1 Zn2 135.40(18) . . ?
Zn1 O1 H1 111(4) . . ?
Zn2 O1 H1 114(4) . . ?
C19 N6 C15 116.6(4) . . ?
C19 N6 Zn1 120.0(3) . . ?
C15 N6 Zn1 120.9(3) . . ?
C28 N10 N9 106.2(3) . . ?
C28 N10 Zn1 135.9(3) . . ?
N9 N10 Zn1 113.2(3) . . ?
C28 N7 N8 106.4(3) . . ?
C28 N7 Zn2 133.0(3) . 4_565 ?
N8 N7 Zn2 119.8(3) . 4_565 ?
C14 N5 N4 104.7(4) . . ?
N4 N3 N2 107.9(3) . . ?
N8 N9 N10 109.1(3) . . ?
N3 N4 N5 110.8(3) . . ?
N13 N12 N11 175.9(6) . . ?
N9 N8 N7 108.8(3) . . ?
C1 N1 C5 116.2(4) . . ?
C1 N1 Zn1 124.4(3) . . ?
C5 N1 Zn1 119.3(3) . . ?
N12 N11 Zn2 124.9(3) . . ?
C14 N2 N3 105.9(3) . . ?
C14 N2 Zn2 137.4(3) . 2_545 ?
N3 N2 Zn2 116.4(3) . 2_545 ?
N6 C19 C18 123.2(4) . . ?
N6 C19 H19 118.4 . . ?
C18 C19 H19 118.4 . . ?
N7 C28 N10 109.5(4) . . ?
N7 C28 C25 124.8(4) . . ?
N10 C28 C25 125.6(4) . . ?
C4 C3 C2 115.9(4) . . ?
C4 C3 C6 123.2(4) . . ?
C2 C3 C6 120.9(4) . . ?
C5 C4 C3 120.6(4) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C25 C26 C27 120.0(4) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C7 C6 C3 123.6(5) . . ?
C7 C6 H6 118.2 . . ?
C3 C6 H6 118.2 . . ?
N1 C5 C4 123.7(4) . . ?
N1 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
N1 C1 C2 123.4(4) . . ?
N1 C1 H1A 118.3 . . ?
C2 C1 H1A 118.3 . . ?
C1 C2 C3 120.0(5) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C26 C25 C24 119.1(4) . . ?
C26 C25 C28 120.8(4) . . ?
C24 C25 C28 120.1(4) . . ?
C23 C24 C25 120.3(4) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C10 C9 C8 121.6(4) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C15 C16 C17 119.9(4) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 120.3 . . ?
C12 C11 C10 118.0(4) . . ?
C12 C11 C14 120.2(4) . . ?
C10 C11 C14 121.7(4) . . ?
C9 C10 C11 120.8(4) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C17 C20 C21 119.6(4) . 3_565 ?
C17 C20 C21 114.2(4) . . ?
C21 C20 C21 89.7(3) 3_565 . ?
C17 C20 H20 110.5 . . ?
C21 C20 H20 110.5 3_565 . ?
C21 C20 H20 110.5 . . ?
C27 C22 C23 117.9(4) . . ?
C27 C22 C21 124.2(4) . . ?
C23 C22 C21 116.7(4) . . ?
C6 C7 C8 127.7(5) . . ?
C6 C7 H7 116.1 . . ?
C8 C7 H7 116.1 . . ?
C9 C8 C13 116.9(4) . . ?
C9 C8 C7 124.8(4) . . ?
C13 C8 C7 118.3(4) . . ?
N6 C15 C16 123.2(4) . . ?
N6 C15 H15 113.3 . . ?
C16 C15 H15 123.5 . . ?
C16 C17 C18 116.3(4) . . ?
C16 C17 C20 123.6(4) . . ?
C18 C17 C20 119.0(4) . . ?
N2 C14 N5 110.7(4) . . ?
N2 C14 C11 126.8(4) . . ?
N5 C14 C11 122.5(4) . . ?
C22 C21 C20 119.4(4) . 3_565 ?
C22 C21 C20 112.9(4) . . ?
C20 C21 C20 90.3(3) 3_565 . ?
C22 C21 H21 110.9 . . ?
C20 C21 H21 110.9 3_565 . ?
C20 C21 H21 110.9 . . ?
C22 C27 C26 121.5(4) . . ?
C22 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C12 C13 C8 121.4(4) . . ?
C12 C13 H13 119.3 . . ?
C8 C13 H13 119.3 . . ?
C24 C23 C22 120.5(4) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C19 C18 C17 120.1(4) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C13 C12 C11 121.2(4) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Zn1 O1 Zn2 91.4(3) . . . . ?
N10 Zn1 O1 Zn2 -32.0(3) . . . . ?
N6 Zn1 O1 Zn2 -153.2(2) . . . . ?
N11 Zn2 O1 Zn1 -39.3(3) . . . . ?
N2 Zn2 O1 Zn1 82.5(3) 2 . . . ?
N7 Zn2 O1 Zn1 -160.6(2) 4_566 . . . ?
O1 Zn1 N6 C19 30.7(4) . . . . ?
N1 Zn1 N6 C19 151.9(3) . . . . ?
N10 Zn1 N6 C19 -96.7(4) . . . . ?
O1 Zn1 N6 C15 -168.0(3) . . . . ?
N1 Zn1 N6 C15 -46.8(4) . . . . ?
N10 Zn1 N6 C15 64.7(4) . . . . ?
O1 Zn1 N10 C28 -130.5(4) . . . . ?
N1 Zn1 N10 C28 101.5(4) . . . . ?
N6 Zn1 N10 C28 -10.4(4) . . . . ?
O1 Zn1 N10 N9 78.1(3) . . . . ?
N1 Zn1 N10 N9 -50.0(3) . . . . ?
N6 Zn1 N10 N9 -161.8(3) . . . . ?
C28 N10 N9 N8 0.1(4) . . . . ?
Zn1 N10 N9 N8 159.8(3) . . . . ?
N2 N3 N4 N5 -0.9(5) . . . . ?
C14 N5 N4 N3 0.9(5) . . . . ?
N10 N9 N8 N7 0.2(4) . . . . ?
C28 N7 N8 N9 -0.4(4) . . . . ?
Zn2 N7 N8 N9 -171.1(2) 4_565 . . . ?
O1 Zn1 N1 C1 -141.4(3) . . . . ?
N10 Zn1 N1 C1 -11.1(4) . . . . ?
N6 Zn1 N1 C1 102.7(4) . . . . ?
O1 Zn1 N1 C5 41.5(3) . . . . ?
N10 Zn1 N1 C5 171.8(3) . . . . ?
N6 Zn1 N1 C5 -74.4(3) . . . . ?
N13 N12 N11 Zn2 -168(8) . . . . ?
O1 Zn2 N11 N12 -28.4(5) . . . . ?
N2 Zn2 N11 N12 -152.0(4) 2 . . . ?
N7 Zn2 N11 N12 91.1(5) 4_566 . . . ?
N4 N3 N2 C14 0.5(5) . . . . ?
N4 N3 N2 Zn2 174.6(3) . . . 2_545 ?
C15 N6 C19 C18 -4.8(7) . . . . ?
Zn1 N6 C19 C18 157.3(4) . . . . ?
N8 N7 C28 N10 0.4(4) . . . . ?
Zn2 N7 C28 N10 169.5(3) 4_565 . . . ?
N8 N7 C28 C25 179.9(4) . . . . ?
Zn2 N7 C28 C25 -11.0(6) 4_565 . . . ?
N9 N10 C28 N7 -0.3(4) . . . . ?
Zn1 N10 C28 N7 -153.1(3) . . . . ?
N9 N10 C28 C25 -179.9(4) . . . . ?
Zn1 N10 C28 C25 27.4(6) . . . . ?
C2 C3 C4 C5 3.3(6) . . . . ?
C6 C3 C4 C5 -176.3(4) . . . . ?
C4 C3 C6 C7 22.7(7) . . . . ?
C2 C3 C6 C7 -156.8(5) . . . . ?
C1 N1 C5 C4 -1.5(6) . . . . ?
Zn1 N1 C5 C4 175.9(3) . . . . ?
C3 C4 C5 N1 -0.9(7) . . . . ?
C5 N1 C1 C2 1.4(7) . . . . ?
Zn1 N1 C1 C2 -175.8(3) . . . . ?
N1 C1 C2 C3 1.0(7) . . . . ?
C4 C3 C2 C1 -3.3(6) . . . . ?
C6 C3 C2 C1 176.3(4) . . . . ?
C27 C26 C25 C24 -6.9(7) . . . . ?
C27 C26 C25 C28 170.3(4) . . . . ?
N7 C28 C25 C26 58.3(6) . . . . ?
N10 C28 C25 C26 -122.2(5) . . . . ?
N7 C28 C25 C24 -124.5(5) . . . . ?
N10 C28 C25 C24 54.9(6) . . . . ?
C26 C25 C24 C23 6.2(7) . . . . ?
C28 C25 C24 C23 -171.0(4) . . . . ?
C8 C9 C10 C11 0.6(7) . . . . ?
C12 C11 C10 C9 -0.2(7) . . . . ?
C14 C11 C10 C9 178.2(4) . . . . ?
C3 C6 C7 C8 -177.6(4) . . . . ?
C10 C9 C8 C13 -0.4(7) . . . . ?
C10 C9 C8 C7 177.8(4) . . . . ?
C6 C7 C8 C9 -8.2(8) . . . . ?
C6 C7 C8 C13 169.9(5) . . . . ?
C19 N6 C15 C16 5.7(7) . . . . ?
Zn1 N6 C15 C16 -156.2(4) . . . . ?
C17 C16 C15 N6 0.5(8) . . . . ?
C15 C16 C17 C18 -7.5(7) . . . . ?
C15 C16 C17 C20 160.4(4) . . . . ?
C21 C20 C17 C16 32.4(7) 3_565 . . . ?
C21 C20 C17 C16 -72.1(6) . . . . ?
C21 C20 C17 C18 -160.0(4) 3_565 . . . ?
C21 C20 C17 C18 95.6(5) . . . . ?
N3 N2 C14 N5 0.1(5) . . . . ?
Zn2 N2 C14 N5 -172.2(3) 2_545 . . . ?
N3 N2 C14 C11 179.3(4) . . . . ?
Zn2 N2 C14 C11 7.1(8) 2_545 . . . ?
N4 N5 C14 N2 -0.6(5) . . . . ?
N4 N5 C14 C11 -179.9(4) . . . . ?
C12 C11 C14 N2 -145.5(5) . . . . ?
C10 C11 C14 N2 36.2(7) . . . . ?
C12 C11 C14 N5 33.7(7) . . . . ?
C10 C11 C14 N5 -144.6(5) . . . . ?
C27 C22 C21 C20 -12.0(7) . . . 3_565 ?
C23 C22 C21 C20 -179.1(4) . . . 3_565 ?
C27 C22 C21 C20 92.2(6) . . . . ?
C23 C22 C21 C20 -74.9(5) . . . . ?
C17 C20 C21 C22 0.3(6) . . . . ?
C21 C20 C21 C22 -122.4(4) 3_565 . . . ?
C17 C20 C21 C20 122.7(5) . . . 3_565 ?
C21 C20 C21 C20 0.0 3_565 . . 3_565 ?
C23 C22 C27 C26 7.4(7) . . . . ?
C21 C22 C27 C26 -159.6(5) . . . . ?
C25 C26 C27 C22 0.0(8) . . . . ?
C9 C8 C13 C12 -0.1(7) . . . . ?
C7 C8 C13 C12 -178.4(4) . . . . ?
C25 C24 C23 C22 1.4(7) . . . . ?
C27 C22 C23 C24 -8.1(7) . . . . ?
C21 C22 C23 C24 159.9(4) . . . . ?
N6 C19 C18 C17 -2.3(8) . . . . ?
C16 C17 C18 C19 8.4(7) . . . . ?
C20 C17 C18 C19 -160.1(4) . . . . ?
C8 C13 C12 C11 0.5(7) . . . . ?
C10 C11 C12 C13 -0.3(7) . . . . ?
C14 C11 C12 C13 -178.7(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.087
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound_3'
_database_code_depnum_ccdc_archive 'CCDC 841883'
_audit_update_record             
;
2011-08-28 deposited with the CCDC.
2015-03-05 downloaded from the CCDC.
;
#TrackingRef '.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H12 Br N5 O2 Zn2'
_chemical_formula_sum            'C14 H12 Br N5 O2 Zn2'
_chemical_formula_weight         492.97

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   7.5793(8)
_cell_length_b                   25.862(3)
_cell_length_c                   9.1467(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.616(10)
_cell_angle_gamma                90.00
_cell_volume                     1718.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.906
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             968.0
_exptl_absorpt_coefficient_mu    5.134
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.303
_exptl_absorpt_correction_T_max  0.463
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      295(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            7962
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_av_sigmaI/netI    0.1057
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.81
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3003
_reflns_number_gt                1934
_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)+(0.0188P)²+35.0453P] 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         3001
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1432
_refine_ls_R_factor_gt           0.0936
_refine_ls_wR_factor_ref         0.2047
_refine_ls_wR_factor_gt          0.1796
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_restrained_S_all      1.127
_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
Zn2 Zn 0.8810(2) 0.22609(7) 1.28470(18) 0.0372(5) Uani 1 1 d . . .
Zn1 Zn 1.5245(2) 0.31623(7) 1.16611(18) 0.0382(5) Uani 1 1 d . . .
N4 N 1.0175(14) 0.2728(5) 1.1762(13) 0.041(3) Uani 1 1 d . A .
N3 N 1.1962(14) 0.2732(5) 1.2154(13) 0.039(3) Uani 1 1 d . . .
N2 N 1.2480(13) 0.3120(4) 1.1403(11) 0.033(3) Uani 1 1 d . A .
N5 N 0.9474(14) 0.3101(5) 1.0777(12) 0.041(3) Uani 1 1 d . . .
C11 C 1.0675(16) 0.3787(6) 0.9502(14) 0.033(3) Uani 1 1 d . . .
C14 C 1.0879(16) 0.3343(6) 1.0533(14) 0.032(3) Uani 1 1 d . A .
C8 C 1.0181(18) 0.4605(6) 0.7441(16) 0.040(3) Uani 1 1 d . A .
C3 C 0.7714(19) 0.5635(7) 0.4625(17) 0.046(4) Uani 1 1 d . . .
C13 C 0.9188(18) 0.4164(6) 0.7061(15) 0.046(4) Uani 1 1 d . . .
H13 H 0.8342 0.4136 0.6101 0.055 Uiso 1 1 calc R A .
C12 C 0.9408(19) 0.3754(6) 0.8075(16) 0.050(4) Uani 1 1 d . A .
H12 H 0.8704 0.3456 0.7796 0.060 Uiso 1 1 calc R . .
C9 C 1.138(2) 0.4643(7) 0.8881(17) 0.054(4) Uani 1 1 d . . .
H9 H 1.2033 0.4949 0.9176 0.065 Uiso 1 1 calc R A .
C4 C 0.616(2) 0.5691(7) 0.339(2) 0.071(5) Uani 1 1 d . . .
H4 H 0.5465 0.5405 0.2950 0.085 Uiso 1 1 calc R . .
C6 C 0.8555(18) 0.5111(6) 0.4911(16) 0.046(4) Uani 1 1 d . . .
H6 H 0.7617 0.4846 0.4870 0.055 Uiso 1 1 calc R . .
C10 C 1.165(2) 0.4234(7) 0.9907(19) 0.059(5) Uani 1 1 d . A .
H10 H 1.2491 0.4264 1.0868 0.071 Uiso 1 1 calc R . .
C2 C 0.856(2) 0.6078(7) 0.5297(18) 0.057(5) Uani 1 1 d . . .
H2 H 0.9535 0.6057 0.6186 0.069 Uiso 1 1 calc R . .
O1 O 1.5496(11) 0.2929(4) 0.9737(9) 0.045(3) Uani 1 1 d . . .
H1 H 1.6624 0.2931 0.9757 0.067 Uiso 1 1 d R . .
O2 O 0.6627(11) 0.2630(4) 1.3109(12) 0.054(3) Uani 1 1 d . . .
H2A H 0.6229 0.2550 1.3954 0.080 Uiso 1 1 calc R . .
C1 C 0.799(2) 0.6551(7) 0.4666(16) 0.053(4) Uani 1 1 d . . .
H1A H 0.8584 0.6846 0.5145 0.064 Uiso 1 1 calc R . .
N1 N 0.6615(16) 0.6606(5) 0.3406(13) 0.044(3) Uani 1 1 d . . .
C5 C 0.5689(19) 0.6173(7) 0.2829(19) 0.056(5) Uani 1 1 d . . .
H5 H 0.4655 0.6207 0.1991 0.067 Uiso 1 1 calc R . .
C7 C 1.0261(17) 0.5022(6) 0.6273(14) 0.040(4) Uani 1 1 d . . .
H7 H 1.0676 0.5350 0.6792 0.048 Uiso 1 1 calc R A .
Br1A Br 1.6194(8) 0.3984(3) 1.2660(8) 0.090(2) Uani 0.80 1 d P A 1
Br1B Br 1.647(3) 0.3988(9) 1.216(3) 0.076(7) Uani 0.20 1 d P A 2


_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
Zn2 O1 1.897(8) 4_566 ?
Zn2 O2 1.983(9) . ?
Zn2 N1 2.019(12) 2_646 ?
Zn2 N4 2.025(11) . ?
Zn1 O1 1.921(8) . ?
Zn1 O2 1.987(9) 1_655 ?
Zn1 N2 2.044(10) . ?
Zn1 Br1B 2.32(2) . ?
Zn1 Br1A 2.344(7) . ?
N4 N3 1.298(14) . ?
N4 N5 1.324(15) . ?
N3 N2 1.338(15) . ?
N2 C14 1.373(15) . ?
N5 C14 1.307(16) . ?
C11 C10 1.36(2) . ?
C11 C12 1.384(18) . ?
C11 C14 1.467(18) . ?
C8 C13 1.36(2) . ?
C8 C9 1.374(19) . ?
C8 C7 1.531(18) . ?
C3 C2 1.37(2) . ?
C3 C4 1.39(2) . ?
C3 C6 1.49(2) . ?
C13 C12 1.39(2) . ?
C9 C10 1.39(2) . ?
C4 C5 1.36(2) . ?
C6 C7 1.535(16) . ?
C6 C7 1.63(2) 3_766 ?
C2 C1 1.37(2) . ?
O1 Zn2 1.897(8) 4_665 ?
O2 Zn1 1.987(9) 1_455 ?
C1 N1 1.320(17) . ?
N1 C5 1.35(2) . ?
N1 Zn2 2.019(12) 2_656 ?
C7 C6 1.63(2) 3_766 ?

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 Zn2 O2 112.5(4) 4_566 . ?
O1 Zn2 N1 104.9(5) 4_566 2_646 ?
O2 Zn2 N1 118.0(5) . 2_646 ?
O1 Zn2 N4 107.2(4) 4_566 . ?
O2 Zn2 N4 109.4(4) . . ?
N1 Zn2 N4 104.1(5) 2_646 . ?
O1 Zn1 O2 102.8(4) . 1_655 ?
O1 Zn1 N2 104.1(4) . . ?
O2 Zn1 N2 111.6(4) 1_655 . ?
O1 Zn1 Br1B 109.2(7) . . ?
O2 Zn1 Br1B 113.6(9) 1_655 . ?
N2 Zn1 Br1B 114.4(7) . . ?
O1 Zn1 Br1A 122.9(4) . . ?
O2 Zn1 Br1A 108.9(4) 1_655 . ?
N2 Zn1 Br1A 106.5(4) . . ?
Br1B Zn1 Br1A 13.8(6) . . ?
N3 N4 N5 111.5(11) . . ?
N3 N4 Zn2 120.5(9) . . ?
N5 N4 Zn2 127.4(8) . . ?
N4 N3 N2 107.5(10) . . ?
N3 N2 C14 105.8(10) . . ?
N3 N2 Zn1 115.0(8) . . ?
C14 N2 Zn1 138.8(9) . . ?
C14 N5 N4 106.1(10) . . ?
C10 C11 C12 119.0(14) . . ?
C10 C11 C14 122.6(12) . . ?
C12 C11 C14 118.3(13) . . ?
N5 C14 N2 109.2(11) . . ?
N5 C14 C11 122.9(11) . . ?
N2 C14 C11 127.9(11) . . ?
C13 C8 C9 118.3(14) . . ?
C13 C8 C7 122.9(13) . . ?
C9 C8 C7 118.1(13) . . ?
C2 C3 C4 117.4(16) . . ?
C2 C3 C6 124.0(14) . . ?
C4 C3 C6 117.2(16) . . ?
C8 C13 C12 121.3(13) . . ?
C11 C12 C13 120.1(14) . . ?
C8 C9 C10 121.3(15) . . ?
C5 C4 C3 118.3(17) . . ?
C3 C6 C7 119.8(14) . . ?
C3 C6 C7 111.4(12) . 3_766 ?
C7 C6 C7 90.7(10) . 3_766 ?
C11 C10 C9 119.9(14) . . ?
C3 C2 C1 120.3(15) . . ?
Zn2 O1 Zn1 134.3(5) 4_665 . ?
Zn2 O2 Zn1 123.5(5) . 1_455 ?
N1 C1 C2 122.7(16) . . ?
C1 N1 C5 116.5(14) . . ?
C1 N1 Zn2 122.9(12) . 2_656 ?
C5 N1 Zn2 119.6(10) . 2_656 ?
N1 C5 C4 124.4(15) . . ?
C8 C7 C6 118.7(12) . . ?
C8 C7 C6 117.1(12) . 3_766 ?
C6 C7 C6 89.3(10) . 3_766 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.950
_refine_diff_density_min         -1.096
_refine_diff_density_rms         0.161
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound_4'
_database_code_depnum_ccdc_archive 'CCDC 841884'
_audit_update_record             
;
2011-08-28 deposited with the CCDC.
2015-03-05 downloaded from the CCDC.
;
#TrackingRef '.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H20 Br N10 O Zn2'
_chemical_formula_sum            'C28 H20 Br N10 O Zn2'
_chemical_formula_weight         723.22

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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                   14.3305(6)
_cell_length_b                   17.6788(9)
_cell_length_c                   11.4366(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.903(5)
_cell_angle_gamma                90.00
_cell_volume                     2800.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1444
_exptl_absorpt_coefficient_mu    3.183
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.856
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      295(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            13439
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_av_sigmaI/netI    0.0947
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.88
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4920
_reflns_number_gt                3146
_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)+(0.0520P)²+1.9746P] 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         4920
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0563
_refine_ls_wR_factor_ref         0.1388
_refine_ls_wR_factor_gt          0.1148
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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 0.28848(5) 0.51490(4) 1.08496(7) 0.0333(2) Uani 1 1 d . . .
Zn2 Zn 0.38245(5) 0.33583(4) 1.04152(7) 0.0338(2) Uani 1 1 d . . .
Br1 Br 0.20531(6) 0.55989(5) 1.22635(7) 0.0531(3) Uani 1 1 d . . .
N10 N 0.4512(3) 0.3884(3) 0.9258(5) 0.0353(13) Uani 1 1 d . . .
N3 N 0.3072(4) 0.2497(3) 0.9532(5) 0.0363(13) Uani 1 1 d . . .
N9 N 0.5450(4) 0.4026(3) 0.9787(5) 0.0376(14) Uani 1 1 d . . .
N6 N 0.2022(3) 0.5387(3) 0.9191(5) 0.0360(13) Uani 1 1 d . . .
C11 C 0.0892(5) 0.2121(4) 0.7374(6) 0.0377(17) Uani 1 1 d . . .
N5 N 0.2636(4) 0.1768(3) 0.7990(5) 0.0459(15) Uani 1 1 d . . .
C28 C 0.4337(4) 0.4162(4) 0.8125(6) 0.0336(16) Uani 1 1 d . . .
N2 N 0.2110(4) 0.2588(3) 0.9139(5) 0.0397(14) Uani 1 1 d . . .
C14 C 0.1866(5) 0.2131(4) 0.8173(6) 0.0335(16) Uani 1 1 d . . .
C8 C -0.0943(5) 0.2241(4) 0.5731(7) 0.0463(19) Uani 1 1 d . . .
C25 C 0.3426(4) 0.4203(4) 0.7194(6) 0.0375(17) Uani 1 1 d . . .
C13 C -0.0236(5) 0.1784(5) 0.5502(7) 0.059(2) Uani 1 1 d . . .
H13 H -0.0371 0.1500 0.4794 0.071 Uiso 1 1 calc R . .
C26 C 0.2564(5) 0.3901(4) 0.7302(7) 0.051(2) Uani 1 1 d . . .
H26 H 0.2563 0.3591 0.7958 0.061 Uiso 1 1 calc R . .
C19 C 0.2258(5) 0.5807(4) 0.8343(6) 0.0444(18) Uani 1 1 d . . .
H19 H 0.2858 0.6045 0.8529 0.053 Uiso 1 1 calc R . .
N4 N 0.3384(4) 0.2010(4) 0.8850(6) 0.0508(16) Uani 1 1 d . . .
C7 C -0.1875(5) 0.2303(5) 0.4822(7) 0.053(2) Uani 1 1 d . . .
H7 H -0.1960 0.1979 0.4162 0.063 Uiso 1 1 calc R . .
C27 C 0.1700(5) 0.4049(4) 0.6454(7) 0.051(2) Uani 1 1 d . . .
H27 H 0.1138 0.3817 0.6536 0.062 Uiso 1 1 calc R . .
C17 C 0.0782(5) 0.5556(4) 0.6890(6) 0.0409(17) Uani 1 1 d . . .
C15 C 0.1141(5) 0.5082(5) 0.8910(6) 0.060(2) Uani 1 1 d . . .
H15 H 0.0944 0.4807 0.9497 0.072 Uiso 1 1 calc R . .
C16 C 0.0515(5) 0.5160(5) 0.7784(7) 0.057(2) Uani 1 1 d . . .
H16 H -0.0096 0.4942 0.7626 0.069 Uiso 1 1 calc R . .
C18 C 0.1664(5) 0.5904(4) 0.7221(7) 0.050(2) Uani 1 1 d . . .
H18 H 0.1859 0.6212 0.6668 0.060 Uiso 1 1 calc R . .
C22 C 0.1654(5) 0.4525(5) 0.5509(6) 0.050(2) Uani 1 1 d . . .
C21 C 0.0720(5) 0.4913(4) 0.4798(7) 0.051(2) Uani 1 1 d . . .
H21 H 0.0837 0.5167 0.4087 0.061 Uiso 1 1 calc R . .
C20 C 0.0235(5) 0.5523(4) 0.5574(6) 0.050(2) Uani 1 1 d . . .
H20 H 0.0174 0.6027 0.5203 0.060 Uiso 1 1 calc R . .
C12 C 0.0663(5) 0.1733(5) 0.6287(7) 0.053(2) Uani 1 1 d . . .
H12 H 0.1130 0.1431 0.6084 0.063 Uiso 1 1 calc R . .
C24 C 0.3387(5) 0.4584(6) 0.6156(8) 0.078(3) Uani 1 1 d . . .
H24 H 0.3961 0.4735 0.5991 0.093 Uiso 1 1 calc R . .
C9 C -0.0733(6) 0.2621(5) 0.6828(8) 0.064(2) Uani 1 1 d . . .
H9 H -0.1203 0.2921 0.7027 0.077 Uiso 1 1 calc R . .
C10 C 0.0169(5) 0.2559(5) 0.7632(8) 0.063(2) Uani 1 1 d . . .
H10 H 0.0292 0.2817 0.8365 0.075 Uiso 1 1 calc R . .
N8 N 0.5806(4) 0.4369(3) 0.8997(5) 0.0355(13) Uani 1 1 d . . .
N7 N 0.5149(4) 0.4462(3) 0.7948(5) 0.0394(14) Uani 1 1 d . . .
C3 C -0.3465(5) 0.2821(5) 0.3797(7) 0.051(2) Uani 1 1 d . . .
C4 C -0.3695(6) 0.2344(5) 0.2815(8) 0.062(2) Uani 1 1 d . . .
H4 H -0.3304 0.1929 0.2780 0.074 Uiso 1 1 calc R . .
C23 C 0.2527(6) 0.4757(6) 0.5336(8) 0.088(4) Uani 1 1 d . . .
H23 H 0.2535 0.5037 0.4650 0.105 Uiso 1 1 calc R . .
C6 C -0.2579(6) 0.2739(5) 0.4817(7) 0.058(2) Uani 1 1 d . . .
H6 H -0.2540 0.3032 0.5504 0.070 Uiso 1 1 calc R . .
O1 O 0.3060(3) 0.4075(2) 1.1016(4) 0.0378(11) Uani 1 1 d . . .
C1 C -0.4865(5) 0.3521(4) 0.2822(7) 0.052(2) Uani 1 1 d . . .
H1 H -0.5266 0.3931 0.2846 0.063 Uiso 1 1 calc R . .
C5 C -0.4514(5) 0.2482(5) 0.1868(7) 0.059(2) Uani 1 1 d . . .
H5 H -0.4666 0.2146 0.1220 0.070 Uiso 1 1 calc R . .
C2 C -0.4067(5) 0.3409(5) 0.3797(7) 0.059(2) Uani 1 1 d . . .
H2 H -0.3948 0.3740 0.4451 0.071 Uiso 1 1 calc R . .
N1 N -0.5081(4) 0.3075(3) 0.1861(5) 0.0397(14) 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 1.918(4) . ?
Zn1 N6 2.025(5) . ?
Zn1 N8 2.027(5) 3_667 ?
Zn1 Br1 2.3789(10) . ?
Zn2 O1 1.914(4) . ?
Zn2 N3 1.986(5) . ?
Zn2 N1 2.028(5) 1_656 ?
Zn2 N10 2.063(5) . ?
N10 N9 1.348(7) . ?
N10 C28 1.347(8) . ?
N3 N4 1.315(7) . ?
N3 N2 1.345(7) . ?
N9 N8 1.297(7) . ?
N6 C19 1.332(8) . ?
N6 C15 1.333(8) . ?
C11 C12 1.383(9) . ?
C11 C10 1.385(10) . ?
C11 C14 1.458(9) . ?
N5 N4 1.326(7) . ?
N5 C14 1.339(8) . ?
C28 N7 1.341(8) . ?
C28 C25 1.458(8) . ?
N2 C14 1.340(8) . ?
C8 C13 1.374(10) . ?
C8 C9 1.386(11) . ?
C8 C7 1.471(10) . ?
C25 C24 1.353(10) . ?
C25 C26 1.380(9) . ?
C13 C12 1.370(10) . ?
C26 C27 1.387(9) . ?
C19 C18 1.356(9) . ?
C7 C6 1.268(10) . ?
C27 C22 1.358(10) . ?
C17 C18 1.368(9) . ?
C17 C16 1.373(10) . ?
C17 C20 1.508(9) . ?
C15 C16 1.375(9) . ?
C22 C23 1.378(10) . ?
C22 C21 1.538(10) . ?
C21 C20 1.533(9) 3_566 ?
C21 C20 1.658(11) . ?
C20 C21 1.533(9) 3_566 ?
C24 C23 1.378(10) . ?
C9 C10 1.385(10) . ?
N8 N7 1.331(7) . ?
N8 Zn1 2.027(5) 3_667 ?
C3 C2 1.351(10) . ?
C3 C4 1.375(11) . ?
C3 C6 1.494(10) . ?
C4 C5 1.399(10) . ?
C1 N1 1.323(9) . ?
C1 C2 1.390(10) . ?
C5 N1 1.325(9) . ?
N1 Zn2 2.028(5) 1_454 ?

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 N6 109.4(2) . . ?
O1 Zn1 N8 108.2(2) . 3_667 ?
N6 Zn1 N8 108.8(2) . 3_667 ?
O1 Zn1 Br1 109.83(13) . . ?
N6 Zn1 Br1 105.98(15) . . ?
N8 Zn1 Br1 114.51(16) 3_667 . ?
O1 Zn2 N3 113.8(2) . . ?
O1 Zn2 N1 105.4(2) . 1_656 ?
N3 Zn2 N1 115.5(2) . 1_656 ?
O1 Zn2 N10 110.1(2) . . ?
N3 Zn2 N10 107.8(2) . . ?
N1 Zn2 N10 103.8(2) 1_656 . ?
N9 N10 C28 106.3(5) . . ?
N9 N10 Zn2 112.4(4) . . ?
C28 N10 Zn2 141.2(4) . . ?
N4 N3 N2 110.9(5) . . ?
N4 N3 Zn2 125.4(4) . . ?
N2 N3 Zn2 117.0(4) . . ?
N8 N9 N10 107.4(5) . . ?
C19 N6 C15 116.9(6) . . ?
C19 N6 Zn1 126.1(4) . . ?
C15 N6 Zn1 117.0(5) . . ?
C12 C11 C10 116.9(7) . . ?
C12 C11 C14 122.5(6) . . ?
C10 C11 C14 120.5(6) . . ?
N4 N5 C14 105.8(5) . . ?
N7 C28 N10 109.6(5) . . ?
N7 C28 C25 121.2(6) . . ?
N10 C28 C25 129.1(6) . . ?
C14 N2 N3 103.4(5) . . ?
N2 C14 N5 111.5(5) . . ?
N2 C14 C11 121.9(6) . . ?
N5 C14 C11 126.2(6) . . ?
C13 C8 C9 117.3(7) . . ?
C13 C8 C7 119.3(7) . . ?
C9 C8 C7 123.4(7) . . ?
C24 C25 C26 115.7(6) . . ?
C24 C25 C28 119.5(6) . . ?
C26 C25 C28 124.7(6) . . ?
C12 C13 C8 121.9(7) . . ?
C25 C26 C27 121.6(7) . . ?
N6 C19 C18 122.9(6) . . ?
N3 N4 N5 108.5(5) . . ?
C6 C7 C8 128.7(8) . . ?
C22 C27 C26 121.6(7) . . ?
C18 C17 C16 116.0(6) . . ?
C18 C17 C20 120.0(6) . . ?
C16 C17 C20 123.4(6) . . ?
N6 C15 C16 122.3(7) . . ?
C15 C16 C17 120.6(7) . . ?
C19 C18 C17 121.1(7) . . ?
C27 C22 C23 116.1(7) . . ?
C27 C22 C21 123.7(6) . . ?
C23 C22 C21 119.3(7) . . ?
C20 C21 C22 121.1(6) 3_566 . ?
C20 C21 C20 90.6(5) 3_566 . ?
C22 C21 C20 115.8(6) . . ?
C17 C20 C21 119.6(6) . 3_566 ?
C17 C20 C21 112.2(6) . . ?
C21 C20 C21 89.4(5) 3_566 . ?
C13 C12 C11 121.4(7) . . ?
C25 C24 C23 122.4(7) . . ?
C10 C9 C8 120.7(7) . . ?
C9 C10 C11 121.7(7) . . ?
N9 N8 N7 111.8(5) . . ?
N9 N8 Zn1 131.1(4) . 3_667 ?
N7 N8 Zn1 116.8(4) . 3_667 ?
N8 N7 C28 104.8(5) . . ?
C2 C3 C4 116.9(7) . . ?
C2 C3 C6 119.3(8) . . ?
C4 C3 C6 123.8(7) . . ?
C3 C4 C5 120.2(7) . . ?
C24 C23 C22 121.4(8) . . ?
C7 C6 C3 125.3(8) . . ?
Zn2 O1 Zn1 133.8(2) . . ?
N1 C1 C2 123.3(7) . . ?
N1 C5 C4 122.2(7) . . ?
C3 C2 C1 120.2(8) . . ?
C1 N1 C5 117.1(6) . . ?
C1 N1 Zn2 119.8(5) . 1_454 ?
C5 N1 Zn2 123.0(5) . 1_454 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.110
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound_1
_database_code_depnum_ccdc_archive 'CCDC 841885'
_audit_update_record             
;
2011-08-28 deposited with the CCDC.
2015-03-05 downloaded from the CCDC.
;
#TrackingRef 'web_deposit_cif_file_0_Yu-BoShu_1314498777.compound_1.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H21 Cl N10 O Zn2'
_chemical_formula_sum            'C28 H21 Cl N10 O Zn2'
_chemical_formula_weight         679.78
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   P21/a

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

_cell_length_a                   11.1101(8)
_cell_length_b                   17.9059(13)
_cell_length_c                   14.2992(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.8280(10)
_cell_angle_gamma                90.00
_cell_volume                     2773.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1376.0
_exptl_absorpt_coefficient_mu    1.869
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.882
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      295(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            15292
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.85
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4867
_reflns_number_gt                4116
_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)+(0.0610P)²+1.9585P] 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         4872
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.1182
_refine_ls_wR_factor_gt          0.1124
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.002
_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 0.57623(4) 1.01227(3) 0.28354(3) 0.03493(15) Uani 1 1 d . . .
Zn2 Zn 0.54096(4) 0.83555(3) 0.37881(3) 0.03453(15) Uani 1 1 d . . .
Cl1 Cl 0.71654(11) 1.06438(7) 0.21286(8) 0.0533(3) Uani 1 1 d . . .
N5 N 0.4325(3) 0.89164(19) 0.4557(2) 0.0368(8) Uani 1 1 d . . .
O1 O 0.5987(2) 0.90695(15) 0.29980(19) 0.0400(6) Uani 1 1 d . . .
H1 H 0.6766 0.9018 0.3147 0.048 Uiso 1 1 d R . .
N4 N 0.4905(3) 0.90628(19) 0.5468(2) 0.0387(8) Uani 1 1 d . . .
N6 N 0.6860(3) 0.80560(19) 0.4844(2) 0.0392(8) Uani 1 1 d . . .
C14 C 0.3183(3) 0.9209(2) 0.4442(3) 0.0353(9) Uani 1 1 d . . .
C11 C 0.2188(3) 0.9212(2) 0.3578(3) 0.0378(9) Uani 1 1 d . . .
C15 C 0.6895(5) 0.7448(3) 0.5389(3) 0.0559(12) Uani 1 1 d . . .
H15 H 0.6279 0.7089 0.5221 0.067 Uiso 1 1 calc R . .
C22 C 1.0693(4) 0.7323(3) 0.8978(3) 0.0464(11) Uani 1 1 d . . .
C10 C 0.2325(4) 0.8974(3) 0.2695(3) 0.0522(12) Uani 1 1 d . . .
H10 H 0.3081 0.8779 0.2634 0.063 Uiso 1 1 calc R . .
C17 C 0.8773(4) 0.7855(3) 0.6471(3) 0.0518(12) Uani 1 1 d . . .
C16 C 0.7838(5) 0.7337(3) 0.6206(3) 0.0622(14) Uani 1 1 d . . .
H16 H 0.7835 0.6910 0.6576 0.075 Uiso 1 1 calc R . .
C18 C 0.8746(4) 0.8453(3) 0.5879(3) 0.0595(13) Uani 1 1 d . . .
H18 H 0.9377 0.8805 0.6008 0.071 Uiso 1 1 calc R . .
C13 C 0.0095(4) 0.9524(3) 0.2856(4) 0.0686(16) Uani 1 1 d . . .
H13 H -0.0666 0.9707 0.2919 0.082 Uiso 1 1 calc R . .
C21 C 0.9803(4) 0.7347(3) 0.8043(3) 0.0560(12) Uani 1 1 d . . .
H21 H 0.9187 0.6986 0.7943 0.067 Uiso 1 1 calc R . .
C12 C 0.1042(4) 0.9474(3) 0.3651(3) 0.0636(14) Uani 1 1 d . . .
H12 H 0.0914 0.9618 0.4246 0.076 Uiso 1 1 calc R . .
C27 C 1.1723(5) 0.7781(3) 0.9219(3) 0.0588(13) Uani 1 1 d . . .
H27 H 1.1891 0.8120 0.8771 0.071 Uiso 1 1 calc R . .
C23 C 1.0493(4) 0.6822(3) 0.9657(3) 0.0543(12) Uani 1 1 d . . .
H23 H 0.9826 0.6497 0.9501 0.065 Uiso 1 1 calc R . .
C8 C 0.0248(4) 0.9306(3) 0.1961(3) 0.0499(11) Uani 1 1 d . . .
C19 C 0.7792(4) 0.8540(3) 0.5093(3) 0.0543(12) Uani 1 1 d . . .
H19 H 0.7794 0.8960 0.4711 0.065 Uiso 1 1 calc R . .
C20 C 0.9779(5) 0.7805(3) 0.7358(3) 0.0590(13) Uani 1 1 d . . .
H20 H 1.0439 0.8133 0.7413 0.071 Uiso 1 1 calc R . .
C9 C 0.1368(4) 0.9015(3) 0.1894(3) 0.0524(12) Uani 1 1 d . . .
H9 H 0.1483 0.8845 0.1306 0.063 Uiso 1 1 calc R . .
C25 C 1.2265(4) 0.7249(2) 1.0799(3) 0.0376(9) Uani 1 1 d . . .
C6 C -0.0866(4) 0.9236(3) 0.0228(3) 0.0545(12) Uani 1 1 d . . .
H6 H -0.0205 0.8992 0.0060 0.065 Uiso 1 1 calc R . .
C24 C 1.1247(4) 0.6789(3) 1.0557(3) 0.0535(12) Uani 1 1 d . . .
H24 H 1.1070 0.6455 1.1007 0.064 Uiso 1 1 calc R . .
C26 C 1.2503(4) 0.7741(3) 1.0119(3) 0.0555(12) Uani 1 1 d . . .
H26 H 1.3193 0.8048 1.0267 0.067 Uiso 1 1 calc R . .
C7 C -0.0781(4) 0.9411(3) 0.1141(3) 0.0546(12) Uani 1 1 d . . .
H7 H -0.1480 0.9632 0.1278 0.066 Uiso 1 1 calc R . .
N10 N 1.4038(3) 0.7699(2) 1.2027(2) 0.0399(8) Uani 1 1 d . . .
C28 C 1.3059(4) 0.7247(2) 1.1771(3) 0.0363(9) Uani 1 1 d . . .
N7 N 1.2853(3) 0.6854(2) 1.2513(2) 0.0496(9) Uani 1 1 d . . .
C2 C -0.2154(4) 0.9077(3) -0.1424(3) 0.0480(11) Uani 1 1 d . . .
H2 H -0.1566 0.8751 -0.1563 0.058 Uiso 1 1 calc R . .
C4 C -0.2865(4) 0.9905(3) -0.0392(3) 0.0557(13) Uani 1 1 d . . .
H4 H -0.2769 1.0156 0.0190 0.067 Uiso 1 1 calc R . .
C3 C -0.1964(4) 0.9409(2) -0.0536(3) 0.0431(10) Uani 1 1 d . . .
N9 N 1.4423(3) 0.75689(19) 1.2977(2) 0.0404(8) Uani 1 1 d . . .
N2 N 0.3049(3) 0.9528(2) 0.5250(2) 0.0414(8) Uani 1 1 d . . .
N3 N 0.4130(3) 0.94248(19) 0.5859(2) 0.0375(8) Uani 1 1 d . . .
N8 N 1.3724(3) 0.7076(2) 1.3273(2) 0.0497(9) Uani 1 1 d . . .
C1 C -0.3213(4) 0.9225(2) -0.2108(3) 0.0455(10) Uani 1 1 d . . .
H1A H -0.3321 0.8989 -0.2700 0.055 Uiso 1 1 calc R . .
C5 C -0.3892(4) 1.0028(3) -0.1101(3) 0.0546(12) Uani 1 1 d . . .
H5 H -0.4485 1.0359 -0.0983 0.066 Uiso 1 1 calc R . .
N1 N -0.4086(3) 0.9690(2) -0.1962(2) 0.0408(8) 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 1.910(3) . ?
Zn1 N3 2.014(3) 3_676 ?
Zn1 N1 2.027(3) 3_575 ?
Zn1 Cl1 2.2408(12) . ?
Zn2 O1 1.909(3) . ?
Zn2 N9 1.991(3) 1_454 ?
Zn2 N6 2.021(3) . ?
Zn2 N5 2.063(3) . ?
N5 N4 1.345(4) . ?
N5 C14 1.348(5) . ?
N4 N3 1.300(4) . ?
N6 C15 1.334(6) . ?
N6 C19 1.337(6) . ?
C14 N2 1.327(5) . ?
C14 C11 1.464(5) . ?
C11 C10 1.373(6) . ?
C11 C12 1.382(6) . ?
C15 C16 1.400(6) . ?
C22 C23 1.375(6) . ?
C22 C27 1.389(6) . ?
C22 C21 1.476(6) . ?
C10 C9 1.381(6) . ?
C17 C18 1.362(7) . ?
C17 C16 1.381(7) . ?
C17 C20 1.495(6) . ?
C18 C19 1.372(6) . ?
C13 C12 1.371(6) . ?
C13 C8 1.383(6) . ?
C21 C20 1.272(6) . ?
C27 C26 1.385(6) . ?
C23 C24 1.373(6) . ?
C8 C9 1.372(6) . ?
C8 C7 1.457(6) . ?
C25 C24 1.380(6) . ?
C25 C26 1.381(6) . ?
C25 C28 1.471(5) . ?
C6 C7 1.325(6) . ?
C6 C3 1.479(5) . ?
N10 C28 1.339(5) . ?
N10 N9 1.352(4) . ?
C28 N7 1.335(5) . ?
N7 N8 1.345(5) . ?
C2 C3 1.375(6) . ?
C2 C1 1.378(6) . ?
C4 C5 1.365(6) . ?
C4 C3 1.388(6) . ?
N9 N8 1.307(5) . ?
N9 Zn2 1.991(3) 1_656 ?
N2 N3 1.331(4) . ?
N3 Zn1 2.014(3) 3_676 ?
C1 N1 1.329(5) . ?
C5 N1 1.347(5) . ?
N1 Zn1 2.027(3) 3_575 ?

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 N3 107.77(13) . 3_676 ?
O1 Zn1 N1 108.41(13) . 3_575 ?
N3 Zn1 N1 111.21(13) 3_676 3_575 ?
O1 Zn1 Cl1 112.40(9) . . ?
N3 Zn1 Cl1 110.26(10) 3_676 . ?
N1 Zn1 Cl1 106.83(11) 3_575 . ?
O1 Zn2 N9 110.05(13) . 1_454 ?
O1 Zn2 N6 107.66(13) . . ?
N9 Zn2 N6 119.45(14) 1_454 . ?
O1 Zn2 N5 107.58(12) . . ?
N9 Zn2 N5 110.10(13) 1_454 . ?
N6 Zn2 N5 101.18(12) . . ?
N4 N5 C14 106.2(3) . . ?
N4 N5 Zn2 113.6(2) . . ?
C14 N5 Zn2 140.2(2) . . ?
Zn2 O1 Zn1 132.97(14) . . ?
N3 N4 N5 107.0(3) . . ?
C15 N6 C19 117.0(4) . . ?
C15 N6 Zn2 124.6(3) . . ?
C19 N6 Zn2 118.0(3) . . ?
N2 C14 N5 110.2(3) . . ?
N2 C14 C11 121.5(3) . . ?
N5 C14 C11 128.2(3) . . ?
C10 C11 C12 117.9(4) . . ?
C10 C11 C14 123.9(4) . . ?
C12 C11 C14 118.2(4) . . ?
N6 C15 C16 121.5(5) . . ?
C23 C22 C27 117.6(4) . . ?
C23 C22 C21 118.6(4) . . ?
C27 C22 C21 123.8(4) . . ?
C11 C10 C9 121.5(4) . . ?
C18 C17 C16 116.5(4) . . ?
C18 C17 C20 118.9(5) . . ?
C16 C17 C20 124.6(5) . . ?
C17 C16 C15 120.8(5) . . ?
C17 C18 C19 120.3(5) . . ?
C12 C13 C8 121.3(4) . . ?
C20 C21 C22 127.7(5) . . ?
C13 C12 C11 120.6(4) . . ?
C26 C27 C22 120.7(4) . . ?
C24 C23 C22 122.0(4) . . ?
C9 C8 C13 118.2(4) . . ?
C9 C8 C7 123.6(4) . . ?
C13 C8 C7 118.2(4) . . ?
N6 C19 C18 123.8(5) . . ?
C21 C20 C17 125.1(5) . . ?
C8 C9 C10 120.4(4) . . ?
C24 C25 C26 118.6(4) . . ?
C24 C25 C28 121.5(4) . . ?
C26 C25 C28 119.9(4) . . ?
C7 C6 C3 123.0(4) . . ?
C23 C24 C25 120.3(4) . . ?
C25 C26 C27 120.7(4) . . ?
C6 C7 C8 129.4(4) . . ?
C28 N10 N9 103.1(3) . . ?
N7 C28 N10 112.0(3) . . ?
N7 C28 C25 125.3(4) . . ?
N10 C28 C25 122.5(3) . . ?
C28 N7 N8 105.5(3) . . ?
C3 C2 C1 120.3(4) . . ?
C5 C4 C3 120.3(4) . . ?
C2 C3 C4 116.5(4) . . ?
C2 C3 C6 121.6(4) . . ?
C4 C3 C6 121.9(4) . . ?
N8 N9 N10 111.3(3) . . ?
N8 N9 Zn2 125.4(3) . 1_656 ?
N10 N9 Zn2 118.3(3) . 1_656 ?
C14 N2 N3 104.5(3) . . ?
N4 N3 N2 112.1(3) . . ?
N4 N3 Zn1 133.7(2) . 3_676 ?
N2 N3 Zn1 114.2(2) . 3_676 ?
N9 N8 N7 108.1(3) . . ?
N1 C1 C2 123.1(4) . . ?
N1 C5 C4 123.0(4) . . ?
C1 N1 C5 116.8(3) . . ?
C1 N1 Zn1 127.6(3) . 3_575 ?
C5 N1 Zn1 115.3(3) . 3_575 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.101
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound_2
_database_code_depnum_ccdc_archive 'CCDC 841886'
_audit_update_record             
;
2011-08-28 deposited with the CCDC.
2015-03-05 downloaded from the CCDC.
;
#TrackingRef 'web_deposit_cif_file_2_Yu-BoShu_1314498777.compound_2.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H21 N13 O Zn2'
_chemical_formula_sum            'C28 H21 N13 O Zn2'
_chemical_formula_weight         686.36

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   P21/n

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

_cell_length_a                   7.5065(4)
_cell_length_b                   23.1877(13)
_cell_length_c                   16.3361(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.2830(10)
_cell_angle_gamma                90.00
_cell_volume                     2778.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1392.0
_exptl_absorpt_coefficient_mu    1.777
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.823
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      295(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            15395
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.55
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4864
_reflns_number_gt                4270
_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)+(0.0447P)²+0.6744P] 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         4886
_refine_ls_number_parameters     402
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0281
_refine_ls_wR_factor_ref         0.0776
_refine_ls_wR_factor_gt          0.0743
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.086
_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 -0.22813(3) 0.244295(10) 0.924386(15) 0.02868(9) Uani 1 1 d . . .
Zn2 Zn -0.10122(3) 0.257650(10) 0.730096(15) 0.02702(9) Uani 1 1 d . . .
N11 N 0.3527(2) 0.74288(7) 0.34419(12) 0.0303(4) Uani 1 1 d . . .
N10 N 0.5660(3) 0.74799(7) 0.45798(12) 0.0294(4) Uani 1 1 d . . .
N12 N 0.4454(3) 0.79338(8) 0.34390(11) 0.0357(4) Uani 1 1 d . . .
N9 N 0.9360(2) -0.20160(8) 0.57534(11) 0.0337(4) Uani 1 1 d . . .
N5 N 0.0324(2) 0.32484(7) 0.69177(11) 0.0293(4) Uani 1 1 d . . .
N4 N 0.0234(2) 0.18511(7) 0.70050(11) 0.0318(4) Uani 1 1 d . . .
N8 N 1.0945(3) -0.22635(10) 0.56709(13) 0.0430(5) Uani 1 1 d . . .
N7 N 1.2198(3) -0.18638(9) 0.57732(13) 0.0454(5) Uani 1 1 d . . .
N6 N 1.1483(3) -0.13482(9) 0.59271(13) 0.0417(5) Uani 1 1 d . . .
C28 C 0.4305(3) 0.71589(9) 0.41558(12) 0.0272(5) Uani 1 1 d . . .
C25 C 0.3799(3) 0.65885(9) 0.44286(13) 0.0275(4) Uani 1 1 d . . .
C20 C 0.5483(3) -0.05644(10) 0.58035(14) 0.0375(5) Uani 1 1 d . . .
H20 H 0.4262 -0.0569 0.5531 0.045 Uiso 1 1 calc R . .
C19 C 0.6628(3) -0.10018(9) 0.56551(14) 0.0352(5) Uani 1 1 d . . .
H19 H 0.6169 -0.1296 0.5282 0.042 Uiso 1 1 calc R . .
N13 N 0.5731(2) 0.79614(8) 0.41116(11) 0.0351(4) Uani 1 1 d . . .
C22 C 0.2912(3) 0.55068(9) 0.49945(14) 0.0347(5) Uani 1 1 d . . .
N1 N -0.3259(3) 0.16748(10) 0.89240(14) 0.0522(6) Uani 1 1 d . A .
C23 C 0.3192(3) 0.55799(9) 0.41867(14) 0.0356(5) Uani 1 1 d . . .
H23 H 0.3089 0.5263 0.3830 0.043 Uiso 1 1 calc R . .
C18 C 0.8456(3) -0.10069(9) 0.60574(14) 0.0318(5) Uani 1 1 d . . .
C7 C 0.1425(4) 0.37581(10) 0.58546(15) 0.0406(6) Uani 1 1 d . . .
H7 H 0.1735 0.3751 0.5333 0.049 Uiso 1 1 calc R . .
C3 C 0.2190(3) 0.09053(9) 0.65765(14) 0.0352(5) Uani 1 1 d . . .
C6 C 0.0796(3) 0.32695(10) 0.61669(15) 0.0384(5) Uani 1 1 d . . .
H6 H 0.0688 0.2935 0.5845 0.046 Uiso 1 1 calc R . .
C10 C 0.0528(3) 0.37327(9) 0.73709(13) 0.0343(5) Uani 1 1 d . . .
H10 H 0.0233 0.3727 0.7896 0.041 Uiso 1 1 calc R . .
N2 N -0.2629(4) 0.13035(10) 0.85843(14) 0.0572(6) Uani 1 1 d . . .
C4 C 0.2878(3) 0.12489(10) 0.72673(15) 0.0375(5) Uani 1 1 d . . .
H4 H 0.4012 0.1166 0.7604 0.045 Uiso 1 1 calc R . .
C14 C 0.2437(3) 0.49408(10) 0.52768(15) 0.0385(5) Uani 1 1 d . . .
H14 H 0.2322 0.4640 0.4893 0.046 Uiso 1 1 calc R . .
C5 C 0.1891(3) 0.17122(10) 0.74557(14) 0.0364(5) Uani 1 1 d . . .
H5 H 0.2394 0.1939 0.7916 0.044 Uiso 1 1 calc R . .
C15 C 0.6134(3) -0.01158(10) 0.63566(14) 0.0367(5) Uani 1 1 d . . .
C21 C 0.9738(3) -0.14558(9) 0.59106(13) 0.0317(5) Uani 1 1 d . . .
C16 C 0.7968(3) -0.01220(11) 0.67478(16) 0.0462(6) Uani 1 1 d . . .
H16 H 0.8436 0.0174 0.7115 0.055 Uiso 1 1 calc R . .
C27 C 0.3104(4) 0.59906(10) 0.55137(15) 0.0450(6) Uani 1 1 d . . .
H27 H 0.2935 0.5953 0.6059 0.054 Uiso 1 1 calc R . .
C11 C 0.3223(3) 0.04248(10) 0.63141(15) 0.0401(6) Uani 1 1 d . . .
H11 H 0.2577 0.0151 0.5952 0.048 Uiso 1 1 calc R . .
C8 C 0.1600(3) 0.42649(9) 0.63173(14) 0.0328(5) Uani 1 1 d . . .
C12 C 0.4992(3) 0.03564(10) 0.65563(15) 0.0395(6) Uani 1 1 d . . .
H12 H 0.5605 0.0645 0.6900 0.047 Uiso 1 1 calc R . .
C2 C 0.0459(3) 0.10405(10) 0.61245(15) 0.0402(6) Uani 1 1 d . . .
H2 H -0.0081 0.0815 0.5669 0.048 Uiso 1 1 calc R . .
C24 C 0.3620(3) 0.61137(9) 0.39012(14) 0.0338(5) Uani 1 1 d . . .
H24 H 0.3788 0.6154 0.3356 0.041 Uiso 1 1 calc R . .
C9 C 0.1150(3) 0.42353(10) 0.71013(14) 0.0381(5) Uani 1 1 d . . .
H9 H 0.1274 0.4560 0.7442 0.046 Uiso 1 1 calc R . .
C1 C -0.0459(3) 0.15080(10) 0.63496(14) 0.0402(6) Uani 1 1 d . . .
H1 H -0.1614 0.1591 0.6034 0.048 Uiso 1 1 calc R . .
C26 C 0.3537(4) 0.65201(10) 0.52380(14) 0.0417(6) Uani 1 1 d . . .
H26 H 0.3657 0.6836 0.5596 0.050 Uiso 1 1 calc R . .
C13 C 0.2157(3) 0.48177(10) 0.60284(15) 0.0419(6) Uani 1 1 d . . .
H13 H 0.2336 0.5117 0.6416 0.050 Uiso 1 1 calc R . .
C17 C 0.9102(3) -0.05576(11) 0.66025(16) 0.0458(6) Uani 1 1 d . . .
H17 H 1.0324 -0.0552 0.6874 0.055 Uiso 1 1 calc R . .
O1 O -0.0792(2) 0.26783(7) 0.84728(9) 0.0324(4) Uani 1 1 d . . .
H1A H 0.016(4) 0.2814(11) 0.8707(16) 0.043(8) Uiso 1 1 d . . .
N3A N -0.2073(5) 0.09279(13) 0.8250(2) 0.1097(18) Uani 1.000(10) 1 d . A 1


_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 1.9323(16) . ?
Zn1 N1 1.955(2) . ?
Zn1 N9 2.0026(18) 2_556 ?
Zn1 N10 2.0458(18) 2_546 ?
Zn2 O1 1.9008(15) . ?
Zn2 N11 2.0151(18) 3_566 ?
Zn2 N5 2.0228(17) . ?
Zn2 N4 2.0324(17) . ?
N11 C28 1.343(3) . ?
N11 N12 1.363(2) . ?
N11 Zn2 2.0151(18) 3_566 ?
N10 C28 1.330(3) . ?
N10 N13 1.361(2) . ?
N10 Zn1 2.0458(18) 2_556 ?
N12 N13 1.297(2) . ?
N9 C21 1.343(3) . ?
N9 N8 1.353(2) . ?
N9 Zn1 2.0026(18) 2_546 ?
N5 C10 1.336(3) . ?
N5 C6 1.348(3) . ?
N4 C5 1.343(3) . ?
N4 C1 1.346(3) . ?
N8 N7 1.306(3) . ?
N7 N6 1.356(3) . ?
N6 C21 1.328(3) . ?
C28 C25 1.471(3) . ?
C25 C26 1.387(3) . ?
C25 C24 1.387(3) . ?
C20 C19 1.384(3) . ?
C20 C15 1.396(3) . ?
C19 C18 1.390(3) . ?
C22 C23 1.390(3) . ?
C22 C27 1.395(3) . ?
C22 C14 1.460(3) . ?
N1 N2 1.177(3) . ?
C23 C24 1.384(3) . ?
C18 C17 1.389(3) . ?
C18 C21 1.472(3) . ?
C7 C6 1.367(3) . ?
C7 C8 1.388(3) . ?
C3 C2 1.387(3) . ?
C3 C4 1.388(3) . ?
C3 C11 1.472(3) . ?
C10 C9 1.363(3) . ?
N2 N3A 1.153(4) . ?
C4 C5 1.377(3) . ?
C14 C13 1.320(3) . ?
C15 C16 1.389(3) . ?
C15 C12 1.469(3) . ?
C16 C17 1.374(3) . ?
C27 C26 1.370(3) . ?
C11 C12 1.313(3) . ?
C8 C9 1.394(3) . ?
C8 C13 1.458(3) . ?
C2 C1 1.376(3) . ?

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 108.64(9) . . ?
O1 Zn1 N9 112.55(7) . 2_556 ?
N1 Zn1 N9 108.85(9) . 2_556 ?
O1 Zn1 N10 106.83(7) . 2_546 ?
N1 Zn1 N10 113.81(8) . 2_546 ?
N9 Zn1 N10 106.24(7) 2_556 2_546 ?
O1 Zn2 N11 118.49(7) . 3_566 ?
O1 Zn2 N5 105.87(7) . . ?
N11 Zn2 N5 106.30(7) 3_566 . ?
O1 Zn2 N4 113.36(7) . . ?
N11 Zn2 N4 105.74(7) 3_566 . ?
N5 Zn2 N4 106.28(8) . . ?
C28 N11 N12 105.98(16) . . ?
C28 N11 Zn2 134.35(14) . 3_566 ?
N12 N11 Zn2 114.62(13) . 3_566 ?
C28 N10 N13 106.46(17) . . ?
C28 N10 Zn1 134.58(14) . 2_556 ?
N13 N10 Zn1 118.41(13) . 2_556 ?
N13 N12 N11 109.00(16) . . ?
C21 N9 N8 105.93(19) . . ?
C21 N9 Zn1 137.64(15) . 2_546 ?
N8 N9 Zn1 115.87(15) . 2_546 ?
C10 N5 C6 116.89(18) . . ?
C10 N5 Zn2 118.83(15) . . ?
C6 N5 Zn2 123.58(14) . . ?
C5 N4 C1 116.77(19) . . ?
C5 N4 Zn2 119.18(15) . . ?
C1 N4 Zn2 123.97(15) . . ?
N7 N8 N9 108.13(19) . . ?
N8 N7 N6 110.26(18) . . ?
C21 N6 N7 104.98(18) . . ?
N10 C28 N11 109.57(18) . . ?
N10 C28 C25 124.30(18) . . ?
N11 C28 C25 126.12(18) . . ?
C26 C25 C24 119.1(2) . . ?
C26 C25 C28 119.33(19) . . ?
C24 C25 C28 121.52(19) . . ?
C19 C20 C15 121.0(2) . . ?
C20 C19 C18 120.7(2) . . ?
N12 N13 N10 108.99(17) . . ?
C23 C22 C27 117.5(2) . . ?
C23 C22 C14 120.4(2) . . ?
C27 C22 C14 122.1(2) . . ?
N2 N1 Zn1 128.8(2) . . ?
C24 C23 C22 121.4(2) . . ?
C17 C18 C19 118.2(2) . . ?
C17 C18 C21 118.9(2) . . ?
C19 C18 C21 122.9(2) . . ?
C6 C7 C8 119.9(2) . . ?
C2 C3 C4 116.6(2) . . ?
C2 C3 C11 120.5(2) . . ?
C4 C3 C11 122.9(2) . . ?
N5 C6 C7 123.2(2) . . ?
N5 C10 C9 123.2(2) . . ?
N3A N2 N1 177.4(3) . . ?
C5 C4 C3 120.3(2) . . ?
C13 C14 C22 125.9(2) . . ?
N4 C5 C4 123.0(2) . . ?
C16 C15 C20 117.8(2) . . ?
C16 C15 C12 118.3(2) . . ?
C20 C15 C12 124.0(2) . . ?
N6 C21 N9 110.70(19) . . ?
N6 C21 C18 122.7(2) . . ?
N9 C21 C18 126.6(2) . . ?
C17 C16 C15 121.2(2) . . ?
C26 C27 C22 121.4(2) . . ?
C12 C11 C3 124.4(2) . . ?
C7 C8 C9 116.4(2) . . ?
C7 C8 C13 124.6(2) . . ?
C9 C8 C13 118.9(2) . . ?
C11 C12 C15 128.6(2) . . ?
C1 C2 C3 120.1(2) . . ?
C23 C24 C25 119.9(2) . . ?
C10 C9 C8 120.4(2) . . ?
N4 C1 C2 123.2(2) . . ?
C27 C26 C25 120.5(2) . . ?
C14 C13 C8 127.2(2) . . ?
C16 C17 C18 121.1(2) . . ?
Zn2 O1 Zn1 133.08(9) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.061
