# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_ico174
_database_code_depnum_ccdc_archive 'CCDC 1445292'
_audit_update_record             
;
2016-01-04 deposited with the CCDC.
2016-02-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C26 H20 I3 N5 O4 Zn), C3 H8 O'
_chemical_formula_sum            'C55 H48 I6 N10 O9 Zn2'
_chemical_formula_weight         1885.17

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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                   8.813(2)
_cell_length_b                   23.763(5)
_cell_length_c                   14.620(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.91(2)
_cell_angle_gamma                90.00
_cell_volume                     3060.1(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    6087
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      25.26
_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_min          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_max          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.046
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1796
_exptl_absorpt_coefficient_mu    3.873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_absorpt_correction_T_min  0.5437
_exptl_absorpt_correction_T_max  0.6752

_exptl_special_details           
; 
Crystals were very small needles, nearly squared in section and usually 
gathered in faggots. The crystal used for data collection was probably
the greatest in our hands and optically it appeared untwinned. Notwithstanding,
the final results suggest that it was a two components twin, with the first
component largely greater than the second.
The experiment temperature was controlled by a Bruker KRYOFLEX device.
;

_diffrn_ambient_temperature      103(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_decay_%        0.00
_diffrn_reflns_number            35345
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.64
_diffrn_reflns_theta_max         25.68
_reflns_number_total             5805
_reflns_number_gt                4236
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    
;
SHELXS (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122)
;
_computing_structure_refinement  
;
SHELXL (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122)
;

_computing_molecular_graphics    
;
ORTEP-3 (Farrugia, L.J. (1997) Jour. Appl. Cryst. 30, 565)
Mercury (Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E., 
Shields, G. P., Taylor, R., Towler, M. & van de Streek, J. (2006). 
J. Appl. Cryst. 39, 453-457
;
_computing_publication_material  SHELXL


_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. 
It was very difficult to understand what the solvate was. Various models
were tested and refined, but, at the end, the present was preferred because
it was the simplest. Notwithstandig, we suspect that structure may contain 
not only isopropanol but also some solvated water .
The crystal is probably a twin, as suggested by the number of observed 
intensities greater than the calculated ones, but it was impossible to 
determine the second, minor component, probably because the two lattices are 
largely overposed. Also the large second coefficient of the weighting scheme
and the large residues on the final difference map point in this direction. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0435P)²+24.4837P] 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         5805
_refine_ls_number_parameters     409
_refine_ls_number_restraints     142
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1149
_refine_ls_wR_factor_gt          0.1041
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.009
_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
I1 I 0.02498(6) 0.21782(3) 0.61913(4) 0.03130(15) Uani 1 1 d . . .
I2 I 0.26442(6) 0.17844(2) 1.00493(3) 0.03072(15) Uani 1 1 d . . .
I3 I 0.64221(7) 0.11540(3) 0.68299(4) 0.04098(18) Uani 1 1 d . . .
ZN1 Zn -0.10866(10) 0.31683(4) 0.89986(6) 0.0199(2) Uani 1 1 d . . .
O1 O 0.0484(6) 0.2723(2) 0.8448(4) 0.0285(13) Uani 1 1 d . . .
O2 O -0.0785(6) 0.1919(2) 0.8614(4) 0.0336(14) Uani 1 1 d . . .
O3 O 0.3952(6) 0.1922(2) 0.5322(3) 0.0227(12) Uani 1 1 d . . .
O4 O 0.2772(7) 0.1092(2) 0.5357(4) 0.0313(13) Uani 1 1 d D . .
N1 N 0.5407(9) 0.1345(3) 0.8969(5) 0.0408(19) Uani 1 1 d . . .
N2 N 0.5623(9) 0.0829(3) 0.9024(5) 0.0390(18) Uani 1 1 d . . .
N3 N 0.9992(9) 0.0077(3) 1.1608(6) 0.0416(19) Uani 1 1 d . . .
N4 N -0.0237(7) 0.3905(3) 0.8471(4) 0.0249(15) Uani 1 1 d . . .
N5 N -0.3190(7) 0.3083(3) 0.8385(4) 0.0232(14) Uani 1 1 d . . .
C1 C 0.1901(8) 0.1831(3) 0.7109(5) 0.0198(16) Uani 1 1 d . . .
C2 C 0.1709(9) 0.1896(3) 0.8040(5) 0.0200(16) Uani 1 1 d . . .
C3 C 0.2879(9) 0.1703(3) 0.8633(5) 0.0230(17) Uani 1 1 d . . .
C4 C 0.4193(9) 0.1470(3) 0.8296(6) 0.0267(18) Uani 1 1 d . . .
C5 C 0.4337(8) 0.1415(3) 0.7364(5) 0.0215(17) Uani 1 1 d . . .
C6 C 0.3168(8) 0.1584(3) 0.6755(5) 0.0204(16) Uani 1 1 d . . .
C7 C 0.0320(9) 0.2190(3) 0.8407(5) 0.0226(17) Uani 1 1 d . . .
C8 C 0.6811(10) 0.0675(4) 0.9679(6) 0.037(2) Uani 1 1 d . . .
C9 C 0.6920(10) 0.0115(4) 0.9868(6) 0.040(2) Uani 1 1 d . . .
H9 H 0.6264 -0.0140 0.9550 0.048 Uiso 1 1 calc R . .
C10 C 0.7951(10) -0.0089(4) 1.0507(6) 0.036(2) Uani 1 1 d . . .
H10 H 0.7977 -0.0479 1.0644 0.044 Uiso 1 1 calc R . .
C11 C 0.8971(10) 0.0280(4) 1.0959(6) 0.034(2) Uani 1 1 d . . .
C12 C 0.8915(9) 0.0862(4) 1.0733(6) 0.033(2) Uani 1 1 d . . .
H12 H 0.9612 0.1118 1.1016 0.040 Uiso 1 1 calc R . .
C13 C 0.7831(10) 0.1053(4) 1.0091(6) 0.039(2) Uani 1 1 d . . .
H13 H 0.7786 0.1441 0.9935 0.047 Uiso 1 1 calc R . .
C14 C 1.1154(12) 0.0447(5) 1.2021(8) 0.060(3) Uani 1 1 d . . .
H14A H 1.1802 0.0593 1.1543 0.090 Uiso 1 1 calc R . .
H14B H 1.1775 0.0235 1.2470 0.090 Uiso 1 1 calc R . .
H14C H 1.0663 0.0762 1.2327 0.090 Uiso 1 1 calc R . .
C15 C 0.9989(12) -0.0516(4) 1.1869(7) 0.051(3) Uani 1 1 d . . .
H15A H 0.8970 -0.0623 1.2052 0.077 Uiso 1 1 calc R . .
H15B H 1.0715 -0.0575 1.2382 0.077 Uiso 1 1 calc R . .
H15C H 1.0281 -0.0746 1.1348 0.077 Uiso 1 1 calc R . .
C16 C 0.3314(8) 0.1516(3) 0.5728(5) 0.0217(17) Uani 1 1 d . . .
C17 C 0.0021(9) 0.3899(4) 0.7573(6) 0.034(2) Uani 1 1 d . . .
H17 H -0.0236 0.3571 0.7231 0.041 Uiso 1 1 calc R . .
C18 C 0.0649(10) 0.4352(4) 0.7119(7) 0.042(2) Uani 1 1 d . . .
H18 H 0.0820 0.4337 0.6482 0.050 Uiso 1 1 calc R . .
C19 C 0.1008(13) 0.4815(4) 0.7616(8) 0.058(3) Uani 1 1 d . . .
H19 H 0.1415 0.5135 0.7323 0.069 Uiso 1 1 calc R . .
C20 C 0.0793(15) 0.4826(4) 0.8527(8) 0.066(4) Uani 1 1 d . . .
H20 H 0.1073 0.5148 0.8880 0.079 Uiso 1 1 calc R . .
C21 C 0.0151(13) 0.4357(4) 0.8940(7) 0.051(3) Uani 1 1 d . . .
H21 H -0.0009 0.4365 0.9579 0.061 Uiso 1 1 calc R . .
C22 C -0.3370(9) 0.2807(3) 0.7596(5) 0.0265(17) Uani 1 1 d . . .
H22 H -0.2514 0.2625 0.7351 0.032 Uiso 1 1 calc R . .
C23 C -0.4746(10) 0.2773(3) 0.7117(6) 0.0309(19) Uani 1 1 d . . .
H23 H -0.4827 0.2582 0.6547 0.037 Uiso 1 1 calc R . .
C24 C -0.5999(10) 0.3023(3) 0.7489(6) 0.033(2) Uani 1 1 d . . .
H24 H -0.6961 0.3005 0.7178 0.039 Uiso 1 1 calc R . .
C25 C -0.5838(9) 0.3300(4) 0.8318(6) 0.033(2) Uani 1 1 d . . .
H25 H -0.6688 0.3467 0.8594 0.039 Uiso 1 1 calc R . .
C26 C -0.4419(9) 0.3328(3) 0.8732(6) 0.0287(19) Uani 1 1 d . . .
H26 H -0.4300 0.3530 0.9290 0.034 Uiso 1 1 calc R . .
O5A O -0.02524(13) 0.0582(7) 0.5773(17) 0.085(7) Uani 0.330(11) 1 d PDU A -1
H5A H 0.059(6) 0.074(4) 0.574(5) 0.127 Uiso 0.330(11) 1 d PD A -1
C27A C -0.038(3) 0.0096(9) 0.5199(15) 0.079(7) Uani 0.330(11) 1 d PDU A -1
H27A H -0.1375 -0.0091 0.5309 0.095 Uiso 0.330(11) 1 calc PR A -1
C28A C 0.088(5) -0.0315(12) 0.544(3) 0.101(11) Uani 0.330(11) 1 d PDU A -1
H28A H 0.0843 -0.0415 0.6085 0.152 Uiso 0.330(11) 1 calc PR A -1
H28B H 0.1858 -0.0143 0.5313 0.152 Uiso 0.330(11) 1 calc PR A -1
H28C H 0.0743 -0.0655 0.5063 0.152 Uiso 0.330(11) 1 calc PR A -1
C29A C -0.035(6) 0.0261(17) 0.4207(14) 0.086(11) Uani 0.330(11) 1 d PDU A -1
H29A H -0.1179 0.0524 0.4064 0.129 Uiso 0.330(11) 1 calc PR A -1
H29B H -0.0464 -0.0075 0.3823 0.129 Uiso 0.330(11) 1 calc PR A -1
H29C H 0.0625 0.0443 0.4087 0.129 Uiso 0.330(11) 1 calc PR A -1
O5B O 0.1828(3) 0.0188(5) 0.431(3) 0.085(7) Uani 0.170(11) 1 d PDU A -2
H5B H 0.22(2) 0.047(9) 0.458(14) 0.127 Uiso 0.170(11) 1 d PD A -2
C27B C 0.058(4) -0.0111(16) 0.467(3) 0.079(7) Uani 0.170(11) 1 d PDU A -2
H27B H -0.0335 -0.0004 0.4286 0.095 Uiso 0.170(11) 1 calc PR A -2
C28B C 0.028(9) 0.008(3) 0.562(4) 0.101(11) Uani 0.170(11) 1 d PDU A -2
H28D H -0.0026 0.0476 0.5615 0.152 Uiso 0.170(11) 1 calc PR A -2
H28E H 0.1204 0.0035 0.6010 0.152 Uiso 0.170(11) 1 calc PR A -2
H28F H -0.0536 -0.0149 0.5873 0.152 Uiso 0.170(11) 1 calc PR A -2
C29B C 0.077(9) -0.0732(14) 0.456(6) 0.086(11) Uani 0.170(11) 1 d PDU A -2
H29D H 0.0962 -0.0819 0.3920 0.129 Uiso 0.170(11) 1 calc PR A -2
H29E H -0.0158 -0.0924 0.4743 0.129 Uiso 0.170(11) 1 calc PR A -2
H29F H 0.1629 -0.0861 0.4950 0.129 Uiso 0.170(11) 1 calc PR 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
I1 C1 2.114(7) . ?
I2 C3 2.097(7) . ?
I3 C5 2.114(7) . ?
ZN1 O1 1.939(5) . ?
ZN1 O3 1.946(5) 4_566 ?
ZN1 N5 2.042(6) . ?
ZN1 N4 2.063(6) . ?
O1 C7 1.274(9) . ?
O2 C7 1.214(9) . ?
O3 C16 1.272(9) . ?
O3 ZN1 1.946(5) 4_665 ?
O4 C16 1.234(9) . ?
N1 N2 1.242(10) . ?
N1 C4 1.460(11) . ?
N2 C8 1.442(11) . ?
N3 C11 1.373(11) . ?
N3 C15 1.458(12) . ?
N3 C14 1.466(12) . ?
N4 C21 1.314(11) . ?
N4 C17 1.340(10) . ?
N5 C22 1.332(10) . ?
N5 C26 1.344(10) . ?
C1 C6 1.377(10) . ?
C1 C2 1.387(10) . ?
C2 C3 1.402(11) . ?
C2 C7 1.522(10) . ?
C3 C4 1.388(11) . ?
C4 C5 1.378(11) . ?
C5 C6 1.398(10) . ?
C6 C16 1.520(10) . ?
C8 C9 1.362(13) . ?
C8 C13 1.394(13) . ?
C9 C10 1.370(12) . ?
C9 H9 0.9500 . ?
C10 C11 1.404(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.422(12) . ?
C12 C13 1.392(12) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 C18 1.389(12) . ?
C17 H17 0.9500 . ?
C18 C19 1.348(14) . ?
C18 H18 0.9500 . ?
C19 C20 1.352(14) . ?
C19 H19 0.9500 . ?
C20 C21 1.396(13) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.382(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.382(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(12) . ?
C24 H24 0.9500 . ?
C25 C26 1.373(11) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
O5A C27A 1.430(10) . ?
O5A H5A 0.8400(5) . ?
C27A C29A 1.505(10) . ?
C27A C28A 1.508(10) . ?
C27A H27A 1.0000 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
O5B C27B 1.426(10) . ?
O5B H5B 0.8400(11) . ?
C27B C29B 1.496(10) . ?
C27B C28B 1.499(10) . ?
C27B H27B 1.0000 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?

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 O3 111.3(2) . 4_566 ?
O1 ZN1 N5 114.4(2) . . ?
O3 ZN1 N5 114.3(2) 4_566 . ?
O1 ZN1 N4 92.0(2) . . ?
O3 ZN1 N4 118.1(2) 4_566 . ?
N5 ZN1 N4 104.8(3) . . ?
C7 O1 ZN1 118.7(5) . . ?
C16 O3 ZN1 112.7(5) . 4_665 ?
N2 N1 C4 110.6(7) . . ?
N1 N2 C8 113.6(8) . . ?
C11 N3 C15 120.9(8) . . ?
C11 N3 C14 120.4(8) . . ?
C15 N3 C14 118.6(8) . . ?
C21 N4 C17 118.0(8) . . ?
C21 N4 ZN1 126.2(6) . . ?
C17 N4 ZN1 115.7(6) . . ?
C22 N5 C26 117.7(7) . . ?
C22 N5 ZN1 120.7(5) . . ?
C26 N5 ZN1 121.5(5) . . ?
C6 C1 C2 122.9(7) . . ?
C6 C1 I1 118.6(5) . . ?
C2 C1 I1 118.4(5) . . ?
C1 C2 C3 117.3(7) . . ?
C1 C2 C7 121.6(7) . . ?
C3 C2 C7 121.1(7) . . ?
C4 C3 C2 121.1(7) . . ?
C4 C3 I2 119.9(6) . . ?
C2 C3 I2 119.0(6) . . ?
C5 C4 C3 119.6(7) . . ?
C5 C4 N1 123.9(7) . . ?
C3 C4 N1 116.3(7) . . ?
C4 C5 C6 120.8(7) . . ?
C4 C5 I3 120.2(5) . . ?
C6 C5 I3 118.7(5) . . ?
C1 C6 C5 118.2(7) . . ?
C1 C6 C16 120.8(7) . . ?
C5 C6 C16 120.9(6) . . ?
O2 C7 O1 127.2(7) . . ?
O2 C7 C2 120.4(7) . . ?
O1 C7 C2 112.4(6) . . ?
C9 C8 C13 120.1(8) . . ?
C9 C8 N2 115.3(8) . . ?
C13 C8 N2 124.6(8) . . ?
C8 C9 C10 121.7(9) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C9 C10 C11 120.0(9) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
N3 C11 C10 120.0(8) . . ?
N3 C11 C12 121.3(8) . . ?
C10 C11 C12 118.7(8) . . ?
C13 C12 C11 119.5(9) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C12 C13 C8 120.0(9) . . ?
C12 C13 H13 120.0 . . ?
C8 C13 H13 120.0 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O4 C16 O3 125.8(7) . . ?
O4 C16 C6 118.5(7) . . ?
O3 C16 C6 115.7(7) . . ?
N4 C17 C18 122.9(9) . . ?
N4 C17 H17 118.5 . . ?
C18 C17 H17 118.5 . . ?
C19 C18 C17 117.6(9) . . ?
C19 C18 H18 121.2 . . ?
C17 C18 H18 121.2 . . ?
C18 C19 C20 120.6(9) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C21 118.8(10) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 H20 120.6 . . ?
N4 C21 C20 122.0(9) . . ?
N4 C21 H21 119.0 . . ?
C20 C21 H21 119.0 . . ?
N5 C22 C23 123.1(8) . . ?
N5 C22 H22 118.5 . . ?
C23 C22 H22 118.5 . . ?
C22 C23 C24 118.3(8) . . ?
C22 C23 H23 120.8 . . ?
C24 C23 H23 120.8 . . ?
C25 C24 C23 119.3(8) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C26 C25 C24 118.3(8) . . ?
C26 C25 H25 120.8 . . ?
C24 C25 H25 120.8 . . ?
N5 C26 C25 123.2(8) . . ?
N5 C26 H26 118.4 . . ?
C25 C26 H26 118.4 . . ?
C27A O5A H5A 112(6) . . ?
O5A C27A C29A 110.5(10) . . ?
O5A C27A C28A 110.2(10) . . ?
C29A C27A C28A 110.6(14) . . ?
O5A C27A H27A 108.5 . . ?
C29A C27A H27A 108.5 . . ?
C28A C27A H27A 108.5 . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27A C29A H29A 109.5 . . ?
C27A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C27A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C27B O5B H5B 121(10) . . ?
O5B C27B C29B 111.2(11) . . ?
O5B C27B C28B 111.0(11) . . ?
C29B C27B C28B 114.9(16) . . ?
O5B C27B H27B 106.4 . . ?
C29B C27B H27B 106.4 . . ?
C28B C27B H27B 106.4 . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C27B C29B H29D 109.5 . . ?
C27B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C27B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?

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
O3 ZN1 O1 C7 73.0(6) 4_566 . . . ?
N5 ZN1 O1 C7 -58.5(6) . . . . ?
N4 ZN1 O1 C7 -165.7(6) . . . . ?
C4 N1 N2 C8 180.0(7) . . . . ?
O1 ZN1 N4 C21 -125.2(8) . . . . ?
O3 ZN1 N4 C21 -9.7(9) 4_566 . . . ?
N5 ZN1 N4 C21 118.9(8) . . . . ?
O1 ZN1 N4 C17 50.4(6) . . . . ?
O3 ZN1 N4 C17 165.9(5) 4_566 . . . ?
N5 ZN1 N4 C17 -65.5(6) . . . . ?
O1 ZN1 N5 C22 -9.3(7) . . . . ?
O3 ZN1 N5 C22 -139.3(6) 4_566 . . . ?
N4 ZN1 N5 C22 89.9(6) . . . . ?
O1 ZN1 N5 C26 174.5(6) . . . . ?
O3 ZN1 N5 C26 44.5(7) 4_566 . . . ?
N4 ZN1 N5 C26 -86.3(6) . . . . ?
C6 C1 C2 C3 0.4(11) . . . . ?
I1 C1 C2 C3 -175.0(5) . . . . ?
C6 C1 C2 C7 177.7(7) . . . . ?
I1 C1 C2 C7 2.3(9) . . . . ?
C1 C2 C3 C4 1.9(11) . . . . ?
C7 C2 C3 C4 -175.4(7) . . . . ?
C1 C2 C3 I2 -179.5(5) . . . . ?
C7 C2 C3 I2 3.2(9) . . . . ?
C2 C3 C4 C5 -1.7(11) . . . . ?
I2 C3 C4 C5 179.7(6) . . . . ?
C2 C3 C4 N1 172.9(7) . . . . ?
I2 C3 C4 N1 -5.7(9) . . . . ?
N2 N1 C4 C5 -71.6(10) . . . . ?
N2 N1 C4 C3 114.0(8) . . . . ?
C3 C4 C5 C6 -0.8(12) . . . . ?
N1 C4 C5 C6 -175.0(7) . . . . ?
C3 C4 C5 I3 172.7(6) . . . . ?
N1 C4 C5 I3 -1.5(11) . . . . ?
C2 C1 C6 C5 -2.8(11) . . . . ?
I1 C1 C6 C5 172.6(5) . . . . ?
C2 C1 C6 C16 179.3(7) . . . . ?
I1 C1 C6 C16 -5.3(9) . . . . ?
C4 C5 C6 C1 3.0(11) . . . . ?
I3 C5 C6 C1 -170.6(5) . . . . ?
C4 C5 C6 C16 -179.1(7) . . . . ?
I3 C5 C6 C16 7.3(9) . . . . ?
ZN1 O1 C7 O2 6.3(10) . . . . ?
ZN1 O1 C7 C2 -174.6(4) . . . . ?
C1 C2 C7 O2 93.5(9) . . . . ?
C3 C2 C7 O2 -89.3(9) . . . . ?
C1 C2 C7 O1 -85.7(9) . . . . ?
C3 C2 C7 O1 91.5(8) . . . . ?
N1 N2 C8 C9 169.8(8) . . . . ?
N1 N2 C8 C13 -11.8(13) . . . . ?
C13 C8 C9 C10 4.5(14) . . . . ?
N2 C8 C9 C10 -177.0(8) . . . . ?
C8 C9 C10 C11 -2.5(14) . . . . ?
C15 N3 C11 C10 -2.9(13) . . . . ?
C14 N3 C11 C10 174.2(9) . . . . ?
C15 N3 C11 C12 176.8(8) . . . . ?
C14 N3 C11 C12 -6.0(13) . . . . ?
C9 C10 C11 N3 179.2(8) . . . . ?
C9 C10 C11 C12 -0.6(13) . . . . ?
N3 C11 C12 C13 -178.0(8) . . . . ?
C10 C11 C12 C13 1.8(12) . . . . ?
C11 C12 C13 C8 0.1(13) . . . . ?
C9 C8 C13 C12 -3.2(13) . . . . ?
N2 C8 C13 C12 178.5(8) . . . . ?
ZN1 O3 C16 O4 3.0(9) 4_665 . . . ?
ZN1 O3 C16 C6 -174.4(5) 4_665 . . . ?
C1 C6 C16 O4 -87.1(9) . . . . ?
C5 C6 C16 O4 95.0(9) . . . . ?
C1 C6 C16 O3 90.5(8) . . . . ?
C5 C6 C16 O3 -87.3(9) . . . . ?
C21 N4 C17 C18 -1.3(13) . . . . ?
ZN1 N4 C17 C18 -177.3(7) . . . . ?
N4 C17 C18 C19 0.0(14) . . . . ?
C17 C18 C19 C20 1.6(17) . . . . ?
C18 C19 C20 C21 -1.9(19) . . . . ?
C17 N4 C21 C20 1.0(15) . . . . ?
ZN1 N4 C21 C20 176.5(9) . . . . ?
C19 C20 C21 N4 0.5(19) . . . . ?
C26 N5 C22 C23 1.4(11) . . . . ?
ZN1 N5 C22 C23 -175.0(6) . . . . ?
N5 C22 C23 C24 -1.9(12) . . . . ?
C22 C23 C24 C25 0.3(12) . . . . ?
C23 C24 C25 C26 1.7(12) . . . . ?
C22 N5 C26 C25 0.8(12) . . . . ?
ZN1 N5 C26 C25 177.1(6) . . . . ?
C24 C25 C26 N5 -2.3(13) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C10 H10 I2 0.95 3.30 4.141(9) 148.3 3_657
C13 H13 O2 0.95 2.60 3.251(10) 125.8 1_655
C15 H15B I3 0.98 3.06 3.940(10) 149.4 3_757
C21 H21 O4 0.95 2.54 3.180(11) 125.0 4_566
C22 H22 I1 0.95 3.20 4.131(8) 168.6 .
C23 H23 O3 0.95 2.59 3.477(10) 156.2 1_455
C26 H26 I1 0.95 3.28 3.812(8) 117.1 4_566
C26 H26 O4 0.95 2.53 3.312(10) 140.1 4_566

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.68
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         4.290
_refine_diff_density_min         -1.998
_refine_diff_density_rms         0.164
####################################################################### 
# 
# 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_ico84_1
_database_code_depnum_ccdc_archive 'CCDC 1445293'
_audit_update_record             
;
2016-01-04 deposited with the CCDC.
2016-02-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C16 H11 I3 N3 O4 1-), 2(C10 H8 N2), Zn 2+, 2(C3 H7 N O)'
_chemical_formula_sum            'C58 H52 I6 N12 O10 Zn'
_chemical_formula_weight         1903.89

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   24.0554(18)
_cell_length_b                   11.3346(9)
_cell_length_c                   22.9563(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.893(8)
_cell_angle_gamma                90.00
_cell_volume                     6184.0(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    9898
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      31.45
_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.06
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_max          0.33
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.045
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3648
_exptl_absorpt_coefficient_mu    3.461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_absorpt_correction_T_min  0.4380
_exptl_absorpt_correction_T_max  0.5769
_exptl_special_details           
; 
The crystals were always twinned needles. The sample use for data collection 
was apparently perfect. Some diffuse strike un the frames were attributed to
possible disorder. Notwithstanding at the end of the refinement the list of the
most disagreeable reflections showed a large number of Io >> Ic, clear 
indication of a twinning, undetected in the first phase of the data collection.
For these reason we omitted 17 reflections in the last cycles of the refinement.
The temperature was controlled by a Bruker KRYOFLEX low temperature device. 
;

_diffrn_ambient_temperature      103(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_decay_%        0.00
_diffrn_reflns_number            58923
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.80
_diffrn_reflns_theta_max         31.51
_reflns_number_total             10264
_reflns_number_gt                8277
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    
;
SHELXS (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122)
;
_computing_structure_refinement  
;
SHELXL (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122)
;

_computing_molecular_graphics    
;
ORTEP-3 (Farrugia, L.J. (1997) Jour. Appl. Cryst. 30, 565)
Mercury (Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E., 
Shields, G. P., Taylor, R., Towler, M. & van de Streek, J. (2006). 
J. Appl. Cryst. 39, 453-457
;
_computing_publication_material  SHELXL


_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. 

The initial solution and refinement was very unsatisfactory, with very high
R1 and wR2, coefficients of weighting scheme and residues > 6 e.|%A⁻³.
It was clear that the problem derived from the disorder of the molecule
containing the diazo group.This molecule is present in two arrangement, 
rotated of about 180 ° nearly around its longer axis. In both the 
configurations the couples of nearest atoms dist less than 0.6 Å, with the
exception of the N=N group, the two methyl groups and the Iodine I2.
Due to this and the low population factor of the second conformation, 
its modeling and refinement was very labourious. Due two the high correlations
factors between parameters of equivalent atoms we constrained all ADPs of
equivalent couples to be identical and restrained the to conformer to be 
similar; moreover we refined the structure with an initially very large
damping factor, that was reduced but not suppressed also in the last 
least-squares cucles. The final results were surely better in terms of R1, wR2,
goodness-of-fit, residues on the difference map. Notwithstanding the large
second coefficient of the weighting scheme and the prevalence of strong
reflections at low theta having Iobs > Icalc indicates that the undetected
twinning was an unresolved problem. Notwithstanding, we consider the final
results essentially correct. In particular, the translation of the halogen
bond from the two N atoms of the diazo group is coherent with the rotation
of the I2 atom and justify the rotation of the whole triiodo-di-carboxybenzyl
group.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0528P)²+112.7417P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    NOREF
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10264
_refine_ls_number_parameters     483
_refine_ls_number_restraints     229
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.1298
_refine_ls_wR_factor_gt          0.1215
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.023
_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 0.0000 0.87144(4) 0.2500 0.01061(10) Uani 1 2 d S . .
I1A I 0.131991(11) 0.64677(2) 0.375914(12) 0.02341(6) Uani 0.9306(5) 1 d PD A 1
I2A I 0.372479(12) 0.79272(3) 0.403937(14) 0.03106(7) Uani 0.9306(5) 1 d PD A 1
I3A I 0.212699(10) 0.96517(2) 0.193184(10) 0.01226(4) Uani 0.9306(5) 1 d PD A 1
O1A O 0.08932(9) 0.87660(19) 0.26790(10) 0.0097(4) Uani 0.9306(5) 1 d PDU A 1
O2A O 0.11609(10) 0.7281(2) 0.21404(10) 0.0121(4) Uani 0.9306(5) 1 d PDU A 1
O3A O 0.35910(11) 0.9284(2) 0.26128(12) 0.0203(5) Uani 0.9306(5) 1 d PDU A 1
O4A O 0.31761(11) 1.0649(2) 0.31067(12) 0.0165(5) Uani 0.9306(5) 1 d PDU A 1
H4A H 0.3402 1.1115 0.2982 0.025 Uiso 0.9306(5) 1 calc PR A 1
N1A N 0.25903(13) 0.6690(2) 0.42834(12) 0.0165(6) Uani 0.9306(5) 1 d PDU A 1
N2A N 0.28098(12) 0.5706(2) 0.42422(11) 0.0145(6) Uani 0.9306(5) 1 d PDU A 1
N3A N 0.32674(15) 0.2923(3) 0.62532(12) 0.0214(7) Uani 0.9306(5) 1 d PDU A 1
C1A C 0.18274(11) 0.8053(2) 0.29121(12) 0.0085(5) Uani 0.9306(5) 1 d PDU A 1
C2A C 0.19482(12) 0.7398(3) 0.34299(13) 0.0106(6) Uani 0.9306(5) 1 d PDU A 1
C3A C 0.24879(12) 0.7344(3) 0.37440(13) 0.0111(6) Uani 0.9306(5) 1 d PDU A 1
C4A C 0.29124(12) 0.8017(3) 0.35577(12) 0.0121(6) Uani 0.9306(5) 1 d PDU A 1
C5A C 0.27978(10) 0.8750(2) 0.30666(12) 0.0108(6) Uani 0.9306(5) 1 d PDU A 1
C6A C 0.22590(11) 0.8725(2) 0.27362(12) 0.0099(5) Uani 0.9306(5) 1 d PDU A 1
C7A C 0.29102(4) 0.5036(2) 0.47581(13) 0.0149(6) Uani 0.9306(5) 1 d PDU A 1
C8A C 0.28418(4) 0.5473(2) 0.53043(12) 0.0187(7) Uani 0.9306(5) 1 d PDU A 1
H8A H 0.2716 0.6261 0.5337 0.022 Uiso 0.9306(5) 1 calc PR A 1
C9A C 0.29540(7) 0.4778(2) 0.58021(14) 0.0217(8) Uani 0.9306(5) 1 d PDU A 1
H9A H 0.2904 0.5094 0.6174 0.026 Uiso 0.9306(5) 1 calc PR A 1
C10A C 0.31414(10) 0.3605(3) 0.57662(13) 0.0185(7) Uani 0.9306(5) 1 d PDU A 1
C11A C 0.32101(11) 0.3161(3) 0.52081(14) 0.0233(8) Uani 0.9306(5) 1 d PDU A 1
H11A H 0.3335 0.2372 0.5173 0.028 Uiso 0.9306(5) 1 calc PR A 1
C12A C 0.30976(10) 0.3859(2) 0.47138(14) 0.0210(7) Uani 0.9306(5) 1 d PDU A 1
H12A H 0.3146 0.3549 0.4340 0.025 Uiso 0.9306(5) 1 calc PR A 1
C13A C 0.12459(11) 0.8025(2) 0.25437(12) 0.0092(5) Uani 0.9306(5) 1 d PDU A 1
C14A C 0.31956(18) 0.3372(3) 0.68290(15) 0.0226(8) Uani 0.9306(5) 1 d PDU A 1
H14A H 0.3421 0.4089 0.6915 0.034 Uiso 0.9306(5) 1 calc PR A 1
H14B H 0.3319 0.2774 0.7130 0.034 Uiso 0.9306(5) 1 calc PR A 1
H14C H 0.2798 0.3556 0.6831 0.034 Uiso 0.9306(5) 1 calc PR A 1
C15A C 0.3481(2) 0.1731(3) 0.62128(19) 0.0333(10) Uani 0.9306(5) 1 d PDU A 1
H15A H 0.3180 0.1224 0.6012 0.050 Uiso 0.9306(5) 1 calc PR A 1
H15B H 0.3609 0.1425 0.6610 0.050 Uiso 0.9306(5) 1 calc PR A 1
H15C H 0.3796 0.1740 0.5989 0.050 Uiso 0.9306(5) 1 calc PR A 1
C16A C 0.32418(11) 0.9592(3) 0.29009(13) 0.0143(6) Uani 0.9306(5) 1 d PDU A 1
I1B I 0.13953(16) 0.6148(3) 0.37297(18) 0.02341(6) Uani 0.0694(5) 1 d PD A 2
I2B I 0.36728(15) 0.8391(4) 0.41983(19) 0.03106(7) Uani 0.0694(5) 1 d PD A 2
I3B I 0.20934(16) 0.9706(3) 0.19940(15) 0.01226(4) Uani 0.0694(5) 1 d PD A 2
O1B O 0.0908(4) 0.8653(13) 0.2770(8) 0.0097(4) Uani 0.0694(5) 1 d PD A 2
O2B O 0.1191(8) 0.7418(14) 0.2114(5) 0.0121(4) Uani 0.0694(5) 1 d PD A 2
O3B O 0.3585(4) 0.9275(15) 0.2682(7) 0.0203(5) Uani 0.0694(5) 1 d PD A 2
O4B O 0.3118(8) 1.0757(7) 0.3034(13) 0.0165(5) Uani 0.0694(5) 1 d PD A 2
H4B H 0.3056 1.0838 0.3382 0.025 Uiso 0.0694(5) 1 calc PR A 2
N1B N 0.2775(6) 0.6143(8) 0.4019(3) 0.0165(6) Uani 0.0694(5) 1 d PD A 2
N2B N 0.2735(7) 0.6201(6) 0.4546(2) 0.0145(6) Uani 0.0694(5) 1 d PD A 2
N3B N 0.3308(7) 0.2527(6) 0.6123(4) 0.0214(7) Uani 0.0694(5) 1 d PD A 2
C1B C 0.1848(3) 0.7959(8) 0.2945(4) 0.0085(5) Uani 0.0694(5) 1 d PD A 2
C2B C 0.2001(3) 0.7206(9) 0.3426(5) 0.0106(6) Uani 0.0694(5) 1 d PD A 2
C3B C 0.2553(3) 0.7193(7) 0.3713(5) 0.0111(6) Uani 0.0694(5) 1 d PD A 2
C4B C 0.2909(3) 0.8135(6) 0.3632(3) 0.0121(6) Uani 0.0694(5) 1 d PD A 2
C5B C 0.2778(2) 0.8853(7) 0.3134(3) 0.0108(6) Uani 0.0694(5) 1 d PD A 2
C6B C 0.2261(2) 0.8688(9) 0.2771(4) 0.0099(5) Uani 0.0694(5) 1 d PD A 2
C7B C 0.28977(4) 0.5299(3) 0.4944(3) 0.0149(6) Uani 0.0694(5) 1 d PD A 2
C8B C 0.29055(5) 0.5449(4) 0.5545(2) 0.0187(7) Uani 0.0694(5) 1 d PD A 2
H8B H 0.2794 0.6186 0.5686 0.022 Uiso 0.0694(5) 1 calc PR A 2
C9B C 0.30708(9) 0.4560(5) 0.5940(4) 0.0217(8) Uani 0.0694(5) 1 d PD A 2
H9B H 0.3072 0.4691 0.6349 0.026 Uiso 0.0694(5) 1 calc PR A 2
C10B C 0.32397(14) 0.3455(5) 0.5745(3) 0.0185(7) Uani 0.0694(5) 1 d PD A 2
C11B C 0.32324(16) 0.3299(6) 0.5135(3) 0.0233(8) Uani 0.0694(5) 1 d PD A 2
H11B H 0.3344 0.2563 0.4992 0.028 Uiso 0.0694(5) 1 calc PR A 2
C12B C 0.30657(14) 0.4197(5) 0.4742(4) 0.0210(7) Uani 0.0694(5) 1 d PD A 2
H12B H 0.3064 0.4074 0.4332 0.025 Uiso 0.0694(5) 1 calc PR A 2
C13B C 0.1256(3) 0.7940(13) 0.2599(5) 0.0092(5) Uani 0.0694(5) 1 d PD A 2
C14B C 0.3078(8) 0.2576(19) 0.6672(5) 0.0226(8) Uani 0.0694(5) 1 d PD A 2
H14D H 0.3234 0.3261 0.6902 0.034 Uiso 0.0694(5) 1 calc PR A 2
H14E H 0.3178 0.1854 0.6899 0.034 Uiso 0.0694(5) 1 calc PR A 2
H14F H 0.2668 0.2648 0.6585 0.034 Uiso 0.0694(5) 1 calc PR A 2
C15B C 0.3468(12) 0.1380(10) 0.5917(10) 0.0333(10) Uani 0.0694(5) 1 d PD A 2
H15D H 0.3132 0.0974 0.5716 0.050 Uiso 0.0694(5) 1 calc PR A 2
H15E H 0.3641 0.0907 0.6254 0.050 Uiso 0.0694(5) 1 calc PR A 2
H15F H 0.3738 0.1486 0.5642 0.050 Uiso 0.0694(5) 1 calc PR A 2
C16B C 0.3224(3) 0.9650(6) 0.2938(4) 0.0143(6) Uani 0.0694(5) 1 d PD A 2
N4 N -0.00085(11) 0.8994(2) 0.14791(12) 0.0133(5) Uani 1 1 d . A .
C17 C 0.04659(14) 0.9138(3) 0.12565(15) 0.0216(7) Uani 1 1 d . . .
H17 H 0.0811 0.8951 0.1500 0.026 Uiso 1 1 calc R A .
C18 C 0.04886(15) 0.9545(4) 0.06887(16) 0.0242(8) Uani 1 1 d . A .
H18 H 0.0842 0.9648 0.0559 0.029 Uiso 1 1 calc R . .
C19 C -0.00036(13) 0.9800(3) 0.03132(14) 0.0152(6) Uani 1 1 d . . .
C20 C -0.04999(15) 0.9661(4) 0.05431(16) 0.0274(9) Uani 1 1 d . A .
H20 H -0.0851 0.9836 0.0308 0.033 Uiso 1 1 calc R . .
C21 C -0.04830(15) 0.9268(4) 0.11155(16) 0.0238(8) Uani 1 1 d . . .
H21 H -0.0830 0.9187 0.1261 0.029 Uiso 1 1 calc R A .
N5 N 0.0000 0.6859(3) 0.2500 0.0110(7) Uani 1 2 d S . .
N6 N 0.0000 1.0605(3) 0.2500 0.0125(7) Uani 1 2 d S . .
C22 C 0.00606(13) 0.6239(3) 0.20141(14) 0.0139(6) Uani 1 1 d . . .
H22 H 0.0098 0.6660 0.1664 0.017 Uiso 1 1 calc R A .
C23 C 0.00710(14) 0.5019(3) 0.19989(15) 0.0156(6) Uani 1 1 d . A .
H23 H 0.0126 0.4617 0.1649 0.019 Uiso 1 1 calc R . .
C24 C 0.0000 0.4389(4) 0.2500 0.0130(8) Uani 1 2 d S . .
C25 C 0.0000 0.3083(3) 0.2500 0.0123(8) Uani 1 2 d S . .
C26A C 0.04168(14) 0.2440(3) 0.22737(16) 0.0169(7) Uani 0.959(5) 1 d P . 1
H26A H 0.0704 0.2836 0.2110 0.020 Uiso 0.959(5) 1 calc PR . 1
C27A C 0.04034(13) 1.1217(3) 0.22921(15) 0.0149(7) Uani 0.959(5) 1 d P . 1
H27A H 0.0695 1.0792 0.2150 0.018 Uiso 0.959(5) 1 calc PR . 1
C26B C 0.044(3) 0.258(7) 0.290(4) 0.0169(7) Uani 0.041(5) 1 d P . 2
H26B H 0.0734 0.3015 0.3124 0.020 Uiso 0.041(5) 1 calc PR . 2
C27B C 0.037(3) 1.125(6) 0.290(4) 0.0149(7) Uani 0.041(5) 1 d P . 2
H27B H 0.0603 1.0825 0.3204 0.018 Uiso 0.041(5) 1 calc PR . 2
O5 O 0.45051(19) -0.0123(4) 0.56876(18) 0.0555(11) Uani 1 1 d . . .
N7 N 0.43463(18) 0.1090(4) 0.4899(2) 0.0411(10) Uani 1 1 d . . .
C28 C 0.4224(3) 0.0180(5) 0.5220(2) 0.0467(14) Uani 1 1 d . . .
H28 H 0.3897 -0.0266 0.5078 0.056 Uiso 1 1 calc R . .
C29 C 0.4033(3) 0.1336(5) 0.4317(2) 0.0481(14) Uani 1 1 d . . .
H29A H 0.4260 0.1113 0.4015 0.072 Uiso 1 1 calc R . .
H29B H 0.3945 0.2180 0.4284 0.072 Uiso 1 1 calc R . .
H29C H 0.3683 0.0880 0.4261 0.072 Uiso 1 1 calc R . .
C30 C 0.4794(3) 0.1835(6) 0.5130(4) 0.084(2) Uani 1 1 d . . .
H30A H 0.4967 0.1542 0.5517 0.125 Uiso 1 1 calc R . .
H30B H 0.4651 0.2636 0.5171 0.125 Uiso 1 1 calc R . .
H30C H 0.5074 0.1848 0.4863 0.125 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
Zn1 N5 2.103(3) . ?
Zn1 O1A 2.125(2) 2 ?
Zn1 O1A 2.125(2) . ?
Zn1 N6 2.143(4) . ?
Zn1 O1B 2.178(10) . ?
Zn1 O1B 2.178(10) 2 ?
Zn1 N4 2.362(3) 2 ?
Zn1 N4 2.362(3) . ?
I1A C2A 2.079(3) . ?
I2A C4A 2.094(3) . ?
I3A C6A 2.106(3) . ?
O1A C13A 1.266(3) . ?
O2A C13A 1.246(4) . ?
O3A C16A 1.198(4) . ?
O4A C16A 1.306(4) . ?
O4A H4A 0.8400 . ?
N1A N2A 1.243(4) . ?
N1A C3A 1.432(4) . ?
N2A C7A 1.397(4) . ?
N3A C10A 1.354(4) . ?
N3A C14A 1.451(4) . ?
N3A C15A 1.454(5) . ?
C1A C2A 1.394(4) . ?
C1A C6A 1.396(4) . ?
C1A C13A 1.519(4) . ?
C2A C3A 1.386(4) . ?
C3A C4A 1.394(4) . ?
C4A C5A 1.393(4) . ?
C5A C6A 1.397(3) . ?
C5A C16A 1.524(4) . ?
C7A C8A 1.382(4) . ?
C7A C12A 1.417(4) . ?
C8A C9A 1.380(4) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.411(4) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.410(4) . ?
C11A C12A 1.375(4) . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9500 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
I1B C2B 2.088(7) . ?
I2B C4B 2.101(6) . ?
I3B C6B 2.110(7) . ?
O1B C13B 1.268(9) . ?
O2B C13B 1.248(9) . ?
O3B C16B 1.198(9) . ?
O4B C16B 1.306(8) . ?
O4B H4B 0.8400 . ?
N1B N2B 1.230(8) . ?
N1B C3B 1.441(8) . ?
N2B C7B 1.387(6) . ?
N3B C10B 1.358(7) . ?
N3B C14B 1.453(10) . ?
N3B C15B 1.455(9) . ?
C1B C6B 1.397(7) . ?
C1B C2B 1.399(8) . ?
C1B C13B 1.520(7) . ?
C2B C3B 1.389(7) . ?
C3B C4B 1.398(7) . ?
C4B C5B 1.399(7) . ?
C5B C6B 1.399(7) . ?
C5B C16B 1.524(5) . ?
C7B C8B 1.386(7) . ?
C7B C12B 1.414(6) . ?
C8B C9B 1.373(7) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.411(7) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.409(8) . ?
C11B C12B 1.378(8) . ?
C11B H11B 0.9500 . ?
C12B H12B 0.9500 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
N4 C17 1.331(4) . ?
N4 C21 1.342(4) . ?
C17 C18 1.392(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.383(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(5) . ?
C19 C19 1.511(6) 5_575 ?
C20 C21 1.382(5) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
N5 C22 1.345(4) . ?
N5 C22 1.345(4) 2 ?
N6 C27A 1.339(4) . ?
N6 C27A 1.339(4) 2 ?
N6 C27B 1.39(8) 2 ?
N6 C27B 1.39(8) . ?
C22 C23 1.384(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(4) . ?
C23 H23 0.9500 . ?
C24 C23 1.387(4) 2 ?
C24 C25 1.480(6) . ?
C25 C26B 1.40(8) 2 ?
C25 C26B 1.40(8) . ?
C25 C26A 1.403(4) . ?
C25 C26A 1.403(4) 2 ?
C26A C27A 1.387(4) 1_545 ?
C26A H26A 0.9500 . ?
C27A C26A 1.387(4) 1_565 ?
C27A H27A 0.9500 . ?
C26B C27B 1.52(10) 1_545 ?
C26B H26B 0.9500 . ?
C27B C26B 1.52(10) 1_565 ?
C27B H27B 0.9500 . ?
O5 C28 1.226(7) . ?
N7 C28 1.326(7) . ?
N7 C30 1.406(8) . ?
N7 C29 1.455(7) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?

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
N5 Zn1 O1A 91.58(6) . 2 ?
N5 Zn1 O1A 91.58(6) . . ?
O1A Zn1 O1A 176.84(12) 2 . ?
N5 Zn1 N6 180.000(1) . . ?
O1A Zn1 N6 88.42(6) 2 . ?
O1A Zn1 N6 88.42(6) . . ?
N5 Zn1 O1B 88.2(4) . . ?
O1A Zn1 O1B 174.7(5) 2 . ?
O1A Zn1 O1B 6.3(5) . . ?
N6 Zn1 O1B 91.8(4) . . ?
N5 Zn1 O1B 88.2(4) . 2 ?
O1A Zn1 O1B 6.3(5) 2 2 ?
O1A Zn1 O1B 174.7(5) . 2 ?
N6 Zn1 O1B 91.8(4) . 2 ?
O1B Zn1 O1B 176.4(8) . 2 ?
N5 Zn1 N4 97.71(6) . 2 ?
O1A Zn1 N4 92.38(9) 2 2 ?
O1A Zn1 N4 87.20(9) . 2 ?
N6 Zn1 N4 82.29(6) . 2 ?
O1B Zn1 N4 82.4(5) . 2 ?
O1B Zn1 N4 98.1(5) 2 2 ?
N5 Zn1 N4 97.70(6) . . ?
O1A Zn1 N4 87.20(9) 2 . ?
O1A Zn1 N4 92.38(9) . . ?
N6 Zn1 N4 82.30(6) . . ?
O1B Zn1 N4 98.1(5) . . ?
O1B Zn1 N4 82.4(5) 2 . ?
N4 Zn1 N4 164.59(13) 2 . ?
C13A O1A Zn1 129.07(19) . . ?
C16A O4A H4A 109.5 . . ?
N2A N1A C3A 114.6(3) . . ?
N1A N2A C7A 116.3(3) . . ?
C10A N3A C14A 120.6(3) . . ?
C10A N3A C15A 120.9(3) . . ?
C14A N3A C15A 118.5(3) . . ?
C2A C1A C6A 118.1(2) . . ?
C2A C1A C13A 121.1(2) . . ?
C6A C1A C13A 120.8(2) . . ?
C3A C2A C1A 121.5(3) . . ?
C3A C2A I1A 117.6(2) . . ?
C1A C2A I1A 120.9(2) . . ?
C2A C3A C4A 119.2(3) . . ?
C2A C3A N1A 119.7(3) . . ?
C4A C3A N1A 120.8(3) . . ?
C5A C4A C3A 120.8(2) . . ?
C5A C4A I2A 120.5(2) . . ?
C3A C4A I2A 118.7(2) . . ?
C4A C5A C6A 118.6(2) . . ?
C4A C5A C16A 121.1(2) . . ?
C6A C5A C16A 120.3(2) . . ?
C1A C6A C5A 121.5(2) . . ?
C1A C6A I3A 120.50(18) . . ?
C5A C6A I3A 117.9(2) . . ?
C8A C7A N2A 123.0(2) . . ?
C8A C7A C12A 119.1(2) . . ?
N2A C7A C12A 117.8(3) . . ?
C9A C8A C7A 120.7(2) . . ?
C9A C8A H8A 119.6 . . ?
C7A C8A H8A 119.6 . . ?
C8A C9A C10A 120.9(3) . . ?
C8A C9A H9A 119.6 . . ?
C10A C9A H9A 119.6 . . ?
N3A C10A C11A 120.3(3) . . ?
N3A C10A C9A 121.5(3) . . ?
C11A C10A C9A 118.2(3) . . ?
C12A C11A C10A 120.6(3) . . ?
C12A C11A H11A 119.7 . . ?
C10A C11A H11A 119.7 . . ?
C11A C12A C7A 120.4(3) . . ?
C11A C12A H12A 119.8 . . ?
C7A C12A H12A 119.8 . . ?
O2A C13A O1A 126.3(3) . . ?
O2A C13A C1A 117.3(2) . . ?
O1A C13A C1A 116.4(2) . . ?
N3A C14A H14A 109.5 . . ?
N3A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
N3A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
N3A C15A H15A 109.5 . . ?
N3A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
N3A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
O3A C16A O4A 126.9(3) . . ?
O3A C16A C5A 122.3(3) . . ?
O4A C16A C5A 110.8(2) . . ?
C13B O1B Zn1 127.8(9) . . ?
C16B O4B H4B 109.5 . . ?
N2B N1B C3B 110.8(9) . . ?
N1B N2B C7B 123.5(7) . . ?
C10B N3B C14B 120.0(10) . . ?
C10B N3B C15B 119.8(10) . . ?
C14B N3B C15B 118.1(11) . . ?
C6B C1B C2B 118.3(5) . . ?
C6B C1B C13B 120.5(7) . . ?
C2B C1B C13B 121.0(7) . . ?
C3B C2B C1B 119.8(6) . . ?
C3B C2B I1B 120.1(6) . . ?
C1B C2B I1B 120.1(4) . . ?
C2B C3B C4B 119.3(6) . . ?
C2B C3B N1B 119.7(8) . . ?
C4B C3B N1B 120.5(7) . . ?
C3B C4B C5B 119.2(6) . . ?
C3B C4B I2B 121.2(5) . . ?
C5B C4B I2B 119.3(4) . . ?
C4B C5B C6B 118.4(5) . . ?
C4B C5B C16B 120.5(5) . . ?
C6B C5B C16B 120.4(5) . . ?
C1B C6B C5B 121.0(6) . . ?
C1B C6B I3B 120.9(4) . . ?
C5B C6B I3B 117.8(4) . . ?
C8B C7B N2B 121.6(4) . . ?
C8B C7B C12B 118.4(5) . . ?
N2B C7B C12B 120.0(6) . . ?
C9B C8B C7B 121.7(5) . . ?
C9B C8B H8B 119.1 . . ?
C7B C8B H8B 119.1 . . ?
C8B C9B C10B 120.6(7) . . ?
C8B C9B H9B 119.7 . . ?
C10B C9B H9B 119.7 . . ?
N3B C10B C11B 121.3(6) . . ?
N3B C10B C9B 119.8(6) . . ?
C11B C10B C9B 117.8(6) . . ?
C12B C11B C10B 121.1(7) . . ?
C12B C11B H11B 119.5 . . ?
C10B C11B H11B 119.5 . . ?
C11B C12B C7B 120.4(7) . . ?
C11B C12B H12B 119.8 . . ?
C7B C12B H12B 119.8 . . ?
O2B C13B O1B 125.5(11) . . ?
O2B C13B C1B 116.8(10) . . ?
O1B C13B C1B 116.0(9) . . ?
N3B C14B H14D 109.5 . . ?
N3B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
N3B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
N3B C15B H15D 109.5 . . ?
N3B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
N3B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
O3B C16B O4B 126.8(11) . . ?
O3B C16B C5B 122.1(9) . . ?
O4B C16B C5B 110.8(9) . . ?
C17 N4 C21 115.5(3) . . ?
C17 N4 Zn1 121.4(2) . . ?
C21 N4 Zn1 121.6(2) . . ?
N4 C17 C18 124.1(3) . . ?
N4 C17 H17 118.0 . . ?
C18 C17 H17 118.0 . . ?
C19 C18 C17 119.9(3) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 116.3(3) . . ?
C18 C19 C19 121.4(4) . 5_575 ?
C20 C19 C19 122.3(4) . 5_575 ?
C21 C20 C19 119.9(3) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
N4 C21 C20 124.3(3) . . ?
N4 C21 H21 117.9 . . ?
C20 C21 H21 117.9 . . ?
C22 N5 C22 117.0(4) . 2 ?
C22 N5 Zn1 121.49(18) . . ?
C22 N5 Zn1 121.49(18) 2 . ?
C27A N6 C27A 117.6(4) . 2 ?
C27A N6 C27B 85(3) . 2 ?
C27A N6 C27B 62(3) 2 2 ?
C27A N6 C27B 62(3) . . ?
C27A N6 C27B 85(3) 2 . ?
C27B N6 C27B 117(6) 2 . ?
C27A N6 Zn1 121.19(19) . . ?
C27A N6 Zn1 121.19(19) 2 . ?
C27B N6 Zn1 122(3) 2 . ?
C27B N6 Zn1 122(3) . . ?
N5 C22 C23 123.2(3) . . ?
N5 C22 H22 118.4 . . ?
C23 C22 H22 118.4 . . ?
C22 C23 C24 119.3(3) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C23 C24 C23 118.0(4) 2 . ?
C23 C24 C25 121.0(2) 2 . ?
C23 C24 C25 121.0(2) . . ?
C26B C25 C26B 132(6) 2 . ?
C26B C25 C26A 94(3) 2 . ?
C26B C25 C26A 61(3) . . ?
C26B C25 C26A 61(3) 2 2 ?
C26B C25 C26A 94(3) . 2 ?
C26A C25 C26A 117.4(4) . 2 ?
C26B C25 C24 114(3) 2 . ?
C26B C25 C24 114(3) . . ?
C26A C25 C24 121.32(19) . . ?
C26A C25 C24 121.32(19) 2 . ?
C27A C26A C25 119.1(3) 1_545 . ?
C27A C26A H26A 120.4 1_545 . ?
C25 C26A H26A 120.4 . . ?
N6 C27A C26A 123.3(3) . 1_565 ?
N6 C27A H27A 118.3 . . ?
C26A C27A H27A 118.3 1_565 . ?
C25 C26B C27B 110(6) . 1_545 ?
C25 C26B H26B 125.1 . . ?
C27B C26B H26B 125.1 1_545 . ?
N6 C27B C26B 125(6) . 1_565 ?
N6 C27B H27B 117.5 . . ?
C26B C27B H27B 117.5 1_565 . ?
C28 N7 C30 118.6(5) . . ?
C28 N7 C29 122.1(5) . . ?
C30 N7 C29 119.3(5) . . ?
O5 C28 N7 124.5(5) . . ?
O5 C28 H28 117.8 . . ?
N7 C28 H28 117.8 . . ?
N7 C29 H29A 109.5 . . ?
N7 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N7 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N7 C30 H30A 109.5 . . ?
N7 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N7 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

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
N5 Zn1 O1A C13A 28.7(2) . . . . ?
O1A Zn1 O1A C13A -151.3(2) 2 . . . ?
N6 Zn1 O1A C13A -151.3(2) . . . . ?
O1B Zn1 O1A C13A 86(3) . . . . ?
O1B Zn1 O1A C13A -59(4) 2 . . . ?
N4 Zn1 O1A C13A 126.4(3) 2 . . . ?
N4 Zn1 O1A C13A -69.1(3) . . . . ?
C3A N1A N2A C7A -179.3(2) . . . . ?
C6A C1A C2A C3A -4.2(4) . . . . ?
C13A C1A C2A C3A 174.8(3) . . . . ?
C6A C1A C2A I1A 175.6(2) . . . . ?
C13A C1A C2A I1A -5.3(4) . . . . ?
C1A C2A C3A C4A 3.9(5) . . . . ?
I1A C2A C3A C4A -175.9(2) . . . . ?
C1A C2A C3A N1A 178.1(3) . . . . ?
I1A C2A C3A N1A -1.7(4) . . . . ?
N2A N1A C3A C2A 102.3(4) . . . . ?
N2A N1A C3A C4A -83.6(4) . . . . ?
C2A C3A C4A C5A 0.9(4) . . . . ?
N1A C3A C4A C5A -173.2(3) . . . . ?
C2A C3A C4A I2A 179.9(2) . . . . ?
N1A C3A C4A I2A 5.8(4) . . . . ?
C3A C4A C5A C6A -5.1(4) . . . . ?
I2A C4A C5A C6A 175.9(2) . . . . ?
C3A C4A C5A C16A 173.0(3) . . . . ?
I2A C4A C5A C16A -6.0(4) . . . . ?
C2A C1A C6A C5A -0.2(4) . . . . ?
C13A C1A C6A C5A -179.3(3) . . . . ?
C2A C1A C6A I3A 176.0(2) . . . . ?
C13A C1A C6A I3A -3.1(4) . . . . ?
C4A C5A C6A C1A 4.8(4) . . . . ?
C16A C5A C6A C1A -173.3(3) . . . . ?
C4A C5A C6A I3A -171.5(2) . . . . ?
C16A C5A C6A I3A 10.4(4) . . . . ?
N1A N2A C7A C8A -8.1(3) . . . . ?
N1A N2A C7A C12A 172.7(2) . . . . ?
N2A C7A C8A C9A -179.12(18) . . . . ?
C12A C7A C8A C9A 0.02(11) . . . . ?
C7A C8A C9A C10A 0.04(12) . . . . ?
C14A N3A C10A C11A -179.7(3) . . . . ?
C15A N3A C10A C11A 0.7(5) . . . . ?
C14A N3A C10A C9A 2.0(5) . . . . ?
C15A N3A C10A C9A -177.6(3) . . . . ?
C8A C9A C10A N3A 178.2(2) . . . . ?
C8A C9A C10A C11A -0.1(2) . . . . ?
N3A C10A C11A C12A -178.2(3) . . . . ?
C9A C10A C11A C12A 0.1(3) . . . . ?
C10A C11A C12A C7A -0.1(3) . . . . ?
C8A C7A C12A C11A 0.0(2) . . . . ?
N2A C7A C12A C11A 179.2(2) . . . . ?
Zn1 O1A C13A O2A 21.9(5) . . . . ?
Zn1 O1A C13A C1A -158.00(19) . . . . ?
C2A C1A C13A O2A -91.8(4) . . . . ?
C6A C1A C13A O2A 87.2(4) . . . . ?
C2A C1A C13A O1A 88.1(3) . . . . ?
C6A C1A C13A O1A -92.9(3) . . . . ?
C4A C5A C16A O3A 84.4(4) . . . . ?
C6A C5A C16A O3A -97.5(4) . . . . ?
C4A C5A C16A O4A -96.5(3) . . . . ?
C6A C5A C16A O4A 81.6(3) . . . . ?
N5 Zn1 O1B C13B 38.6(17) . . . . ?
O1A Zn1 O1B C13B 126(3) 2 . . . ?
O1A Zn1 O1B C13B -84(4) . . . . ?
N6 Zn1 O1B C13B -141.4(17) . . . . ?
O1B Zn1 O1B C13B 38.6(17) 2 . . . ?
N4 Zn1 O1B C13B 136.6(18) 2 . . . ?
N4 Zn1 O1B C13B -59.0(18) . . . . ?
C3B N1B N2B C7B 177.8(12) . . . . ?
C6B C1B C2B C3B -0.5(17) . . . . ?
C13B C1B C2B C3B 176.3(10) . . . . ?
C6B C1B C2B I1B 177.4(8) . . . . ?
C13B C1B C2B I1B -5.9(15) . . . . ?
C1B C2B C3B C4B 17.6(18) . . . . ?
I1B C2B C3B C4B -160.3(9) . . . . ?
C1B C2B C3B N1B -153.4(11) . . . . ?
I1B C2B C3B N1B 28.7(16) . . . . ?
N2B N1B C3B C2B -95.3(16) . . . . ?
N2B N1B C3B C4B 93.8(16) . . . . ?
C2B C3B C4B C5B -21.1(16) . . . . ?
N1B C3B C4B C5B 149.8(10) . . . . ?
C2B C3B C4B I2B 164.8(9) . . . . ?
N1B C3B C4B I2B -24.2(15) . . . . ?
C3B C4B C5B C6B 7.4(14) . . . . ?
I2B C4B C5B C6B -178.4(7) . . . . ?
C3B C4B C5B C16B -162.6(9) . . . . ?
I2B C4B C5B C16B 11.5(12) . . . . ?
C2B C1B C6B C5B -13.3(16) . . . . ?
C13B C1B C6B C5B 169.9(9) . . . . ?
C2B C1B C6B I3B 172.9(9) . . . . ?
C13B C1B C6B I3B -3.9(14) . . . . ?
C4B C5B C6B C1B 9.8(15) . . . . ?
C16B C5B C6B C1B 179.9(9) . . . . ?
C4B C5B C6B I3B -176.2(7) . . . . ?
C16B C5B C6B I3B -6.1(12) . . . . ?
N1B N2B C7B C8B 172.5(13) . . . . ?
N1B N2B C7B C12B -7(2) . . . . ?
N2B C7B C8B C9B -179.4(9) . . . . ?
C12B C7B C8B C9B 0.00(13) . . . . ?
C7B C8B C9B C10B 0.00(13) . . . . ?
C14B N3B C10B C11B -153.0(11) . . . . ?
C15B N3B C10B C11B 10(2) . . . . ?
C14B N3B C10B C9B 15.3(16) . . . . ?
C15B N3B C10B C9B 178.4(15) . . . . ?
C8B C9B C10B N3B -168.6(8) . . . . ?
C8B C9B C10B C11B 0.0(3) . . . . ?
N3B C10B C11B C12B 168.5(8) . . . . ?
C9B C10B C11B C12B 0.0(4) . . . . ?
C10B C11B C12B C7B 0.0(4) . . . . ?
C8B C7B C12B C11B 0.0(3) . . . . ?
N2B C7B C12B C11B 179.4(9) . . . . ?
Zn1 O1B C13B O2B 27(3) . . . . ?
Zn1 O1B C13B C1B -169.0(11) . . . . ?
C6B C1B C13B O2B 74.4(18) . . . . ?
C2B C1B C13B O2B -102.3(16) . . . . ?
C6B C1B C13B O1B -91.5(16) . . . . ?
C2B C1B C13B O1B 91.8(17) . . . . ?
C4B C5B C16B O3B 76.9(15) . . . . ?
C6B C5B C16B O3B -93.0(13) . . . . ?
C4B C5B C16B O4B -109.4(16) . . . . ?
C6B C5B C16B O4B 80.8(17) . . . . ?
N5 Zn1 N4 C17 -93.6(3) . . . . ?
O1A Zn1 N4 C17 175.2(3) 2 . . . ?
O1A Zn1 N4 C17 -1.7(3) . . . . ?
N6 Zn1 N4 C17 86.4(3) . . . . ?
O1B Zn1 N4 C17 -4.3(5) . . . . ?
O1B Zn1 N4 C17 179.3(5) 2 . . . ?
N4 Zn1 N4 C17 86.4(3) 2 . . . ?
N5 Zn1 N4 C21 101.0(3) . . . . ?
O1A Zn1 N4 C21 9.8(3) 2 . . . ?
O1A Zn1 N4 C21 -167.1(3) . . . . ?
N6 Zn1 N4 C21 -79.0(3) . . . . ?
O1B Zn1 N4 C21 -169.7(5) . . . . ?
O1B Zn1 N4 C21 13.9(5) 2 . . . ?
N4 Zn1 N4 C21 -79.0(3) 2 . . . ?
C21 N4 C17 C18 0.1(5) . . . . ?
Zn1 N4 C17 C18 -166.1(3) . . . . ?
N4 C17 C18 C19 -1.6(6) . . . . ?
C17 C18 C19 C20 2.0(6) . . . . ?
C17 C18 C19 C19 -177.7(4) . . . 5_575 ?
C18 C19 C20 C21 -1.1(6) . . . . ?
C19 C19 C20 C21 178.6(4) 5_575 . . . ?
C17 N4 C21 C20 0.9(6) . . . . ?
Zn1 N4 C21 C20 167.1(3) . . . . ?
C19 C20 C21 N4 -0.4(7) . . . . ?
O1A Zn1 N5 C22 95.09(17) 2 . . . ?
O1A Zn1 N5 C22 -84.91(17) . . . . ?
N6 Zn1 N5 C22 106(100) . . . . ?
O1B Zn1 N5 C22 -90.2(5) . . . . ?
O1B Zn1 N5 C22 89.8(5) 2 . . . ?
N4 Zn1 N5 C22 -172.29(17) 2 . . . ?
N4 Zn1 N5 C22 7.71(17) . . . . ?
O1A Zn1 N5 C22 -84.90(17) 2 . . 2 ?
O1A Zn1 N5 C22 95.09(17) . . . 2 ?
N6 Zn1 N5 C22 -74(100) . . . 2 ?
O1B Zn1 N5 C22 89.8(5) . . . 2 ?
O1B Zn1 N5 C22 -90.2(5) 2 . . 2 ?
N4 Zn1 N5 C22 7.71(17) 2 . . 2 ?
N4 Zn1 N5 C22 -172.29(17) . . . 2 ?
N5 Zn1 N6 C27A -156(100) . . . . ?
O1A Zn1 N6 C27A -144.68(18) 2 . . . ?
O1A Zn1 N6 C27A 35.32(18) . . . . ?
O1B Zn1 N6 C27A 40.6(5) . . . . ?
O1B Zn1 N6 C27A -139.4(5) 2 . . . ?
N4 Zn1 N6 C27A 122.70(18) 2 . . . ?
N4 Zn1 N6 C27A -57.30(18) . . . . ?
N5 Zn1 N6 C27A 24(100) . . . 2 ?
O1A Zn1 N6 C27A 35.32(18) 2 . . 2 ?
O1A Zn1 N6 C27A -144.68(18) . . . 2 ?
O1B Zn1 N6 C27A -139.4(5) . . . 2 ?
O1B Zn1 N6 C27A 40.6(5) 2 . . 2 ?
N4 Zn1 N6 C27A -57.29(18) 2 . . 2 ?
N4 Zn1 N6 C27A 122.71(18) . . . 2 ?
N5 Zn1 N6 C27B -50(100) . . . 2 ?
O1A Zn1 N6 C27B -39(4) 2 . . 2 ?
O1A Zn1 N6 C27B 141(4) . . . 2 ?
O1B Zn1 N6 C27B 146(4) . . . 2 ?
O1B Zn1 N6 C27B -34(4) 2 . . 2 ?
N4 Zn1 N6 C27B -132(4) 2 . . 2 ?
N4 Zn1 N6 C27B 48(4) . . . 2 ?
N5 Zn1 N6 C27B 130(100) . . . . ?
O1A Zn1 N6 C27B 141(4) 2 . . . ?
O1A Zn1 N6 C27B -39(4) . . . . ?
O1B Zn1 N6 C27B -34(4) . . . . ?
O1B Zn1 N6 C27B 146(4) 2 . . . ?
N4 Zn1 N6 C27B 48(4) 2 . . . ?
N4 Zn1 N6 C27B -132(4) . . . . ?
C22 N5 C22 C23 -1.0(2) 2 . . . ?
Zn1 N5 C22 C23 179.0(2) . . . . ?
N5 C22 C23 C24 1.9(5) . . . . ?
C22 C23 C24 C23 -0.9(2) . . . 2 ?
C22 C23 C24 C25 179.1(2) . . . . ?
C23 C24 C25 C26B 117(4) 2 . . 2 ?
C23 C24 C25 C26B -63(4) . . . 2 ?
C23 C24 C25 C26B -63(4) 2 . . . ?
C23 C24 C25 C26B 117(4) . . . . ?
C23 C24 C25 C26A -132.4(2) 2 . . . ?
C23 C24 C25 C26A 47.6(2) . . . . ?
C23 C24 C25 C26A 47.6(2) 2 . . 2 ?
C23 C24 C25 C26A -132.4(2) . . . 2 ?
C26B C25 C26A C27A -60(3) 2 . . 1_545 ?
C26B C25 C26A C27A 77(4) . . . 1_545 ?
C26A C25 C26A C27A -1.0(2) 2 . . 1_545 ?
C24 C25 C26A C27A 179.0(2) . . . 1_545 ?
C27A N6 C27A C26A -1.1(3) 2 . . 1_565 ?
C27B N6 C27A C26A 54(3) 2 . . 1_565 ?
C27B N6 C27A C26A -69(3) . . . 1_565 ?
Zn1 N6 C27A C26A 178.9(3) . . . 1_565 ?
C26B C25 C26B C27B -5(4) 2 . . 1_545 ?
C26A C25 C26B C27B -71(5) . . . 1_545 ?
C26A C25 C26B C27B 48(6) 2 . . 1_545 ?
C24 C25 C26B C27B 175(4) . . . 1_545 ?
C27A N6 C27B C26B 62(7) . . . 1_565 ?
C27A N6 C27B C26B -62(7) 2 . . 1_565 ?
C27B N6 C27B C26B -6(5) 2 . . 1_565 ?
Zn1 N6 C27B C26B 174(5) . . . 1_565 ?
C30 N7 C28 O5 -6.6(9) . . . . ?
C29 N7 C28 O5 173.3(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        31.51
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         2.721
_refine_diff_density_min         -3.648
_refine_diff_density_rms         0.217
####################################################################### 
# 
# 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_ico189
_database_code_depnum_ccdc_archive 'CCDC 1445294'
_audit_update_record             
;
2016-01-04 deposited with the CCDC.
2016-02-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H23 N5 O4 Zn, 1.81(C3 H7 N O)'
_chemical_formula_sum            'C33.42 H35.65 N6.81 O5.81 Zn'
_chemical_formula_weight         690.97

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'

_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_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                   10.1389(5)
_cell_length_b                   14.9139(8)
_cell_length_c                   23.1236(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.194(2)
_cell_angle_gamma                90.00
_cell_volume                     3482.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    9864
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      26.62
_exptl_crystal_description       'oblique prism'
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.07
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_max          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1438
_exptl_absorpt_coefficient_mu    0.757

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_absorpt_correction_T_min  0.6977
_exptl_absorpt_correction_T_max  0.7456

_exptl_special_details           
; 
Bruker KRYOFLEX low temperature device.
;

_diffrn_ambient_temperature      103(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_decay_%        0.00
_diffrn_reflns_number            77266
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.02
_diffrn_reflns_theta_max         27.91
_reflns_number_total             7964
_reflns_number_gt                5474
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    
;
SHELXS (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122)
;
_computing_structure_refinement  
;
SHELXL-97 (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122)
;

_computing_molecular_graphics    
;
ORTEP-3 (Farrugia, L.J. (1997) Jour. Appl. Cryst. 30, 565)
Mercury (Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E., 
Shields, G. P., Taylor, R., Towler, M. & van de Streek, J. (2006). 
J. Appl. Cryst. 39, 453-457
;
_computing_publication_material  SHELXL-97


_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. 
The structure is partially disordered and surely at least a part of the 
solvate was not clearly found and refined. The disordered part was interpreted
with two models (A,B) having population ratio p(A)/p(B) = 0.69/0.31. 
The difference in the models consists in the rotation around the C5-N1 bond 
of the diazodimethylaminobenzene. 
As a consequence the solvated dimethylaminoformamide (DMF 1.5 molecules per 
asymmetric unit) is also partially shifted. Plotting the two models 
independently, voids are evidenced, so large that, at least the 
most populated model may host an unlinked dipyridylethylene or two DMF
molecules. The void volumes of the two models partially superimposem, so the 
missing content was extremely difficult to be defined.
Only for the A model we inserted an extra DMF molecule, but the refined 
population factor of this was < 0.5p(A). Attempts two introduce 
dipyridylethylene instead of DMF or to insert extra DMF for model B failed
because of the too large correlations between the relative parameters, so we 
interrupted the refinement at this point. Due to this kind of problems we also
refined anisotropically only the ordered part of the structure.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1355P)²+7.8747P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    NOREF
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7964
_refine_ls_number_parameters     431
_refine_ls_number_restraints     406
_refine_ls_R_factor_all          0.1145
_refine_ls_R_factor_gt           0.0789
_refine_ls_wR_factor_ref         0.2566
_refine_ls_wR_factor_gt          0.2271
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.042
_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 0.02662(3) -0.02411(3) 0.353218(16) 0.03423(11) Uani 1 1 d . . .
O1 O 0.1708(2) 0.06569(17) 0.35072(11) 0.0399(6) Uani 1 1 d . A .
O2 O 0.2795(2) -0.06271(18) 0.35292(12) 0.0447(7) Uani 1 1 d . A .
O3 O 0.8774(2) 0.05800(18) 0.35826(12) 0.0420(6) Uani 1 1 d . . .
O4 O 0.7640(2) -0.06867(19) 0.35081(12) 0.0464(7) Uani 1 1 d . A .
C7 C 0.2775(3) 0.0197(2) 0.35173(15) 0.0356(8) Uani 1 1 d . . .
C8 C 0.7692(3) 0.0129(3) 0.35403(16) 0.0400(9) Uani 1 1 d . . .
C15A C 0.5684(7) 0.7649(6) 0.2983(5) 0.110(3) Uiso 0.693(2) 1 d PDU A -1
H15A H 0.5481 0.8288 0.2932 0.165 Uiso 0.693(2) 1 calc PR A -1
H15B H 0.6271 0.7458 0.2693 0.165 Uiso 0.693(2) 1 calc PR A -1
H15C H 0.6123 0.7548 0.3373 0.165 Uiso 0.693(2) 1 calc PR A -1
C16A C 0.3240(6) 0.7626(5) 0.2814(4) 0.086(2) Uiso 0.693(2) 1 d PDU A -1
H16A H 0.3426 0.8270 0.2794 0.129 Uiso 0.693(2) 1 calc PR A -1
H16B H 0.2691 0.7510 0.3134 0.129 Uiso 0.693(2) 1 calc PR A -1
H16C H 0.2768 0.7429 0.2447 0.129 Uiso 0.693(2) 1 calc PR A -1
C15B C 0.6181(19) 0.7526(9) 0.3125(5) 0.110(3) Uiso 0.307(2) 1 d PDU A -2
H15D H 0.5382 0.7864 0.3196 0.165 Uiso 0.307(2) 1 calc PR A -2
H15E H 0.5972 0.7101 0.2807 0.165 Uiso 0.307(2) 1 calc PR A -2
H15F H 0.6869 0.7942 0.3020 0.165 Uiso 0.307(2) 1 calc PR A -2
C16B C 0.7310(17) 0.7543(9) 0.4121(6) 0.114(7) Uiso 0.307(2) 1 d PDU A -2
H16D H 0.7059 0.8177 0.4084 0.171 Uiso 0.307(2) 1 calc PR A -2
H16E H 0.8271 0.7486 0.4113 0.171 Uiso 0.307(2) 1 calc PR A -2
H16F H 0.7046 0.7307 0.4489 0.171 Uiso 0.307(2) 1 calc PR A -2
N1A N 0.5439(5) 0.3040(3) 0.3345(2) 0.0517(12) Uiso 0.693(2) 1 d PDU A -1
N2A N 0.4379(5) 0.3429(3) 0.3205(2) 0.0487(11) Uiso 0.693(2) 1 d PDU A -1
N3A N 0.4473(5) 0.7138(4) 0.2913(2) 0.0770(17) Uiso 0.693(2) 1 d PDU A -1
C1A C 0.4066(4) 0.0731(3) 0.34665(10) 0.0369(11) Uiso 0.693(2) 1 d PDU A -1
C2A C 0.5234(3) 0.0236(3) 0.35026(10) 0.0319(11) Uiso 0.693(2) 1 d PDU A -1
H2A H 0.5204 -0.0399 0.3532 0.038 Uiso 0.693(2) 1 calc PR A -1
C3A C 0.6448(4) 0.0671(3) 0.34956(13) 0.0375(11) Uiso 0.693(2) 1 d PDU A -1
C4A C 0.6481(4) 0.1603(3) 0.34537(19) 0.0436(12) Uiso 0.693(2) 1 d PDU A -1
H4A H 0.7305 0.1906 0.3450 0.052 Uiso 0.693(2) 1 calc PR A -1
C5A C 0.5303(4) 0.2091(3) 0.34166(19) 0.0411(12) Uiso 0.693(2) 1 d PDU A -1
C6A C 0.4092(4) 0.1654(3) 0.34218(18) 0.0383(11) Uiso 0.693(2) 1 d PDU A -1
H6A H 0.3291 0.1988 0.3395 0.046 Uiso 0.693(2) 1 calc PR A -1
C9A C 0.4490(4) 0.4367(3) 0.31045(11) 0.0523(14) Uiso 0.693(2) 1 d PDU A -1
C10A C 0.5688(5) 0.4829(3) 0.31267(11) 0.0556(15) Uiso 0.693(2) 1 d PDU A -1
H10A H 0.6503 0.4516 0.3197 0.067 Uiso 0.693(2) 1 calc PR A -1
C11A C 0.5680(5) 0.5750(3) 0.30451(15) 0.0589(15) Uiso 0.693(2) 1 d PDU A -1
H11A H 0.6494 0.6067 0.3057 0.071 Uiso 0.693(2) 1 calc PR A -1
C12A C 0.4485(4) 0.6215(3) 0.2946(2) 0.0625(16) Uiso 0.693(2) 1 d PDU A -1
C13A C 0.3289(5) 0.5743(3) 0.2918(2) 0.0598(16) Uiso 0.693(2) 1 d PDU A -1
H13A H 0.2473 0.6054 0.2844 0.072 Uiso 0.693(2) 1 calc PR A -1
C14A C 0.3295(5) 0.4820(3) 0.29986(19) 0.0527(14) Uiso 0.693(2) 1 d PDU A -1
H14A H 0.2483 0.4499 0.2982 0.063 Uiso 0.693(2) 1 calc PR A -1
N1B N 0.5199(12) 0.2980(6) 0.3606(6) 0.075(3) Uiso 0.307(2) 1 d PDU A -2
N2B N 0.6151(14) 0.3366(7) 0.3850(8) 0.101(4) Uiso 0.307(2) 1 d PDU A -2
N3B N 0.6650(10) 0.7043(6) 0.3644(4) 0.141(5) Uiso 0.307(2) 1 d PDU A -2
C1B C 0.4046(5) 0.0659(3) 0.35827(11) 0.023(2) Uiso 0.307(2) 1 d PDU A -2
C2B C 0.5227(5) 0.0197(4) 0.35829(12) 0.033(3) Uiso 0.307(2) 1 d PDU A -2
H2B H 0.5225 -0.0439 0.3553 0.040 Uiso 0.307(2) 1 calc PR A -2
C3B C 0.6409(6) 0.0663(4) 0.36272(18) 0.031(2) Uiso 0.307(2) 1 d PDU A -2
C4B C 0.6417(6) 0.1588(4) 0.3672(3) 0.034(2) Uiso 0.307(2) 1 d PDU A -2
H4B H 0.7231 0.1907 0.3703 0.041 Uiso 0.307(2) 1 calc PR A -2
C5B C 0.5232(5) 0.2043(4) 0.3670(3) 0.050(3) Uiso 0.307(2) 1 d PDU A -2
C6B C 0.4049(6) 0.1581(4) 0.3627(3) 0.039(2) Uiso 0.307(2) 1 d PDU A -2
H6B H 0.3237 0.1898 0.3629 0.047 Uiso 0.307(2) 1 calc PR A -2
C9B C 0.6139(3) 0.4298(4) 0.3768(2) 0.121(4) Uiso 0.307(2) 1 d PDU A -2
C10B C 0.5495(4) 0.4769(4) 0.3315(2) 0.122(5) Uiso 0.307(2) 1 d PDU A -2
H10B H 0.4934 0.4462 0.3029 0.147 Uiso 0.307(2) 1 calc PR A -2
C11B C 0.5659(6) 0.5684(4) 0.3274(3) 0.129(5) Uiso 0.307(2) 1 d PDU A -2
H11B H 0.5212 0.6007 0.2960 0.154 Uiso 0.307(2) 1 calc PR A -2
C12B C 0.6474(7) 0.6128(4) 0.3689(3) 0.143(5) Uiso 0.307(2) 1 d PDU A -2
C13B C 0.7119(9) 0.5658(4) 0.4145(3) 0.147(6) Uiso 0.307(2) 1 d PDU A -2
H13B H 0.7676 0.5966 0.4433 0.176 Uiso 0.307(2) 1 calc PR A -2
C14B C 0.6956(7) 0.4741(5) 0.4184(3) 0.140(6) Uiso 0.307(2) 1 d PDU A -2
H14B H 0.7404 0.4417 0.4496 0.168 Uiso 0.307(2) 1 calc PR A -2
N4 N 0.0113(3) -0.0942(2) 0.27776(12) 0.0360(7) Uani 1 1 d . . .
N5 N 0.0363(3) -0.3935(2) -0.07631(12) 0.0379(7) Uani 1 1 d . . .
C17 C -0.0566(3) -0.2228(3) 0.22292(16) 0.0402(9) Uani 1 1 d . . .
H17 H -0.0989 -0.2797 0.2217 0.048 Uiso 1 1 calc R . .
C18 C -0.0494(4) -0.1730(3) 0.27299(16) 0.0405(9) Uani 1 1 d . . .
H18 H -0.0894 -0.1959 0.3055 0.049 Uiso 1 1 calc R . .
C19 C 0.0654(4) -0.0616(3) 0.23120(17) 0.0464(9) Uani 1 1 d . . .
H19 H 0.1099 -0.0055 0.2343 0.056 Uiso 1 1 calc R . .
C20 C 0.0588(4) -0.1066(3) 0.17910(17) 0.0487(10) Uani 1 1 d . . .
H20 H 0.0956 -0.0806 0.1467 0.058 Uiso 1 1 calc R . .
C21 C -0.0021(3) -0.1904(2) 0.17388(16) 0.0384(8) Uani 1 1 d . . .
C22 C -0.0119(3) -0.2444(3) 0.12107(16) 0.0394(8) Uani 1 1 d . . .
H22 H -0.0650 -0.2969 0.1206 0.047 Uiso 1 1 calc R . .
C23 C 0.0473(4) -0.2260(3) 0.07358(16) 0.0418(9) Uani 1 1 d . . .
H23 H 0.0969 -0.1720 0.0729 0.050 Uiso 1 1 calc R . .
C24 C 0.0410(4) -0.2838(3) 0.02215(15) 0.0401(9) Uani 1 1 d . . .
C25 C 0.1226(4) -0.2688(3) -0.02164(19) 0.0518(10) Uani 1 1 d . . .
H25 H 0.1817 -0.2193 -0.0190 0.062 Uiso 1 1 calc R . .
C26 C 0.1193(4) -0.3248(3) -0.06886(18) 0.0483(10) Uani 1 1 d . . .
H26 H 0.1790 -0.3139 -0.0975 0.058 Uiso 1 1 calc R . .
C27 C -0.0449(4) -0.4083(3) -0.03450(17) 0.0509(10) Uani 1 1 d . . .
H27 H -0.1044 -0.4575 -0.0387 0.061 Uiso 1 1 calc R . .
C28 C -0.0452(4) -0.3555(3) 0.01379(17) 0.0542(11) Uani 1 1 d . . .
H28 H -0.1054 -0.3682 0.0419 0.065 Uiso 1 1 calc R . .
O5A O 0.3377(6) 0.0511(4) 0.4962(8) 0.121(5) Uiso 0.3467(11) 1 d PDU A -1
N6A N 0.5210(4) -0.0318(3) 0.4957(7) 0.086(4) Uiso 0.3467(11) 1 d PDU A -1
C29A C 0.3907(4) -0.0237(4) 0.4931(8) 0.077(4) Uiso 0.3467(11) 1 d PDU A -1
H29A H 0.3369 -0.0758 0.4889 0.092 Uiso 0.3467(11) 1 calc PR A -1
C30A C 0.6030(8) 0.0489(5) 0.5019(15) 0.142(9) Uiso 0.3467(11) 1 d PDU A -1
H30A H 0.6552 0.0543 0.4684 0.213 Uiso 0.3467(11) 1 calc PR A -1
H30B H 0.6628 0.0449 0.5375 0.213 Uiso 0.3467(11) 1 calc PR A -1
H30C H 0.5460 0.1017 0.5038 0.213 Uiso 0.3467(11) 1 calc PR A -1
C31A C 0.5880(9) -0.1169(5) 0.4880(9) 0.107(6) Uiso 0.3467(11) 1 d PDU A -1
H31A H 0.6453 -0.1311 0.5232 0.160 Uiso 0.3467(11) 1 calc PR A -1
H31B H 0.6418 -0.1124 0.4550 0.160 Uiso 0.3467(11) 1 calc PR A -1
H31C H 0.5220 -0.1646 0.4806 0.160 Uiso 0.3467(11) 1 calc PR A -1
O6A O -0.3081(4) 0.4138(9) 0.4745(5) 0.233(6) Uiso 0.693(2) 1 d PDU A -1
N7A N -0.5137(6) 0.3749(11) 0.4931(6) 0.286(6) Uiso 0.693(2) 1 d PDU A -1
C32A C -0.4282(6) 0.4078(15) 0.4589(5) 0.290(7) Uiso 0.693(2) 1 d PDU A -1
H32A H -0.4596 0.4277 0.4211 0.348 Uiso 0.693(2) 1 calc PR A -1
C33A C -0.4786(15) 0.3529(18) 0.5564(7) 0.296(11) Uiso 0.693(2) 1 d PDU A -1
H33A H -0.3919 0.3234 0.5610 0.444 Uiso 0.693(2) 1 calc PR A -1
H33B H -0.5458 0.3127 0.5699 0.444 Uiso 0.693(2) 1 calc PR A -1
H33C H -0.4753 0.4083 0.5792 0.444 Uiso 0.693(2) 1 calc PR A -1
C34A C -0.6517(18) 0.3528(16) 0.4721(7) 0.248(9) Uiso 0.693(2) 1 d PDU A -1
H34A H -0.6649 0.3628 0.4301 0.373 Uiso 0.693(2) 1 calc PR A -1
H34B H -0.7123 0.3912 0.4916 0.373 Uiso 0.693(2) 1 calc PR A -1
H34C H -0.6694 0.2898 0.4806 0.373 Uiso 0.693(2) 1 calc PR A -1
O7A O 0.0318(6) 0.3604(13) 0.6573(4) 0.248(12) Uiso 0.307(8) 1 d PDU B -3
N8A N 0.1335(5) 0.4063(6) 0.5805(3) 0.270(8) Uiso 0.307(8) 1 d PDU B -3
C35A C 0.1309(8) 0.3612(8) 0.6296(4) 0.260(9) Uiso 0.307(8) 1 d PDU B -3
H35A H 0.2073 0.3285 0.6441 0.312 Uiso 0.307(8) 1 calc PR B -3
C36A C 0.2379(9) 0.3896(16) 0.5422(5) 0.300(16) Uiso 0.307(8) 1 d PDU B -3
H36A H 0.2171 0.4213 0.5054 0.449 Uiso 0.307(8) 1 calc PR B -3
H36B H 0.2437 0.3251 0.5347 0.449 Uiso 0.307(8) 1 calc PR B -3
H36C H 0.3228 0.4110 0.5607 0.449 Uiso 0.307(8) 1 calc PR B -3
C37A C 0.0164(10) 0.4551(13) 0.5562(7) 0.239(14) Uiso 0.307(8) 1 d PDU B -3
H37D H 0.0340 0.4817 0.5190 0.359 Uiso 0.307(8) 1 calc PR B -3
H37E H -0.0047 0.5027 0.5831 0.359 Uiso 0.307(8) 1 calc PR B -3
H37F H -0.0587 0.4137 0.5503 0.359 Uiso 0.307(8) 1 calc PR B -3
O5B O 0.7240(4) -0.0017(7) 0.5068(14) 0.098(8) Uiso 0.1533(11) 1 d PDU A -2
N6B N 0.5038(4) -0.0173(3) 0.4983(9) 0.029(3) Uiso 0.1533(11) 1 d PDU A -2
C29B C 0.6250(5) -0.0506(5) 0.4985(14) 0.062(6) Uiso 0.1533(11) 1 d PDU A -2
H29B H 0.6363 -0.1129 0.4923 0.075 Uiso 0.1533(11) 1 calc PR A -2
C30B C 0.4848(13) 0.0786(4) 0.5071(11) 0.049(6) Uiso 0.1533(11) 1 d PDU A -2
H30D H 0.5321 0.0968 0.5441 0.074 Uiso 0.1533(11) 1 calc PR A -2
H30E H 0.3902 0.0913 0.5078 0.074 Uiso 0.1533(11) 1 calc PR A -2
H30F H 0.5195 0.1120 0.4753 0.074 Uiso 0.1533(11) 1 calc PR A -2
C31B C 0.3904(7) -0.0771(6) 0.5000(16) 0.065(8) Uiso 0.1533(11) 1 d PDU A -2
H31D H 0.3594 -0.0955 0.4604 0.098 Uiso 0.1533(11) 1 calc PR A -2
H31E H 0.3190 -0.0457 0.5175 0.098 Uiso 0.1533(11) 1 calc PR A -2
H31F H 0.4167 -0.1302 0.5232 0.098 Uiso 0.1533(11) 1 calc PR A -2
O6B O 0.1002(5) 0.3645(7) 0.6585(4) 0.096(4) Uiso 0.307(2) 1 d PDU A -2
N7B N -0.1042(4) 0.4136(6) 0.6297(2) 0.194(7) Uiso 0.307(2) 1 d PDU A -2
C32B C 0.0210(5) 0.3992(10) 0.6209(4) 0.182(8) Uiso 0.307(2) 1 d PDU A -2
H32B H 0.0514 0.4160 0.5848 0.219 Uiso 0.307(2) 1 calc PR A -2
C33B C -0.1525(10) 0.3969(15) 0.6863(3) 0.230(13) Uiso 0.307(2) 1 d PDU A -2
H33D H -0.1792 0.3339 0.6888 0.344 Uiso 0.307(2) 1 calc PR A -2
H33E H -0.2288 0.4356 0.6911 0.344 Uiso 0.307(2) 1 calc PR A -2
H33F H -0.0820 0.4098 0.7170 0.344 Uiso 0.307(2) 1 calc PR A -2
C34B C -0.1907(10) 0.4639(12) 0.5874(6) 0.216(13) Uiso 0.307(2) 1 d PDU A -2
H34D H -0.1406 0.4823 0.5551 0.324 Uiso 0.307(2) 1 calc PR A -2
H34E H -0.2242 0.5172 0.6061 0.324 Uiso 0.307(2) 1 calc PR A -2
H34F H -0.2652 0.4260 0.5727 0.324 Uiso 0.307(2) 1 calc PR 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
Zn1 O3 1.958(2) 1_455 ?
Zn1 O1 1.988(2) . ?
Zn1 N4 2.028(3) . ?
Zn1 N5 2.036(3) 4_556 ?
O1 C7 1.279(4) . ?
O2 C7 1.229(5) . ?
O3 C8 1.283(4) . ?
O3 Zn1 1.958(2) 1_655 ?
O4 C8 1.220(5) . ?
C7 C1B 1.457(6) . ?
C7 C1A 1.546(5) . ?
C8 C3A 1.494(6) . ?
C8 C3B 1.553(7) . ?
C15A N3A 1.442(7) . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C16A N3A 1.447(7) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C15B N3B 1.442(9) . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16B N3B 1.445(9) . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
N1A N2A 1.237(7) . ?
N1A C5A 1.433(6) . ?
N2A C9A 1.425(6) . ?
N3A C12A 1.378(7) . ?
C1A C6A 1.382(5) . ?
C1A C2A 1.391(5) . ?
C2A C3A 1.392(5) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.395(5) . ?
C4A C5A 1.394(5) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.391(5) . ?
C6A H6A 0.9500 . ?
C9A C14A 1.390(5) . ?
C9A C10A 1.393(5) . ?
C10A C11A 1.385(5) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.397(5) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.398(5) . ?
C13A C14A 1.389(5) . ?
C13A H13A 0.9500 . ?
C14A H14A 0.9500 . ?
N1B N2B 1.218(11) . ?
N1B C5B 1.405(10) . ?
N2B C9B 1.402(11) . ?
N3B C12B 1.380(10) . ?
C1B C6B 1.379(6) . ?
C1B C2B 1.381(6) . ?
C2B C3B 1.382(6) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.384(6) . ?
C4B C5B 1.379(6) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.379(6) . ?
C6B H6B 0.9500 . ?
C9B C10B 1.377(6) . ?
C9B C14B 1.380(6) . ?
C10B C11B 1.379(6) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.380(6) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.381(6) . ?
C13B C14B 1.382(6) . ?
C13B H13B 0.9500 . ?
C14B H14B 0.9500 . ?
N4 C18 1.327(5) . ?
N4 C19 1.343(5) . ?
N5 C26 1.328(5) . ?
N5 C27 1.343(5) . ?
N5 Zn1 2.036(3) 4 ?
C17 C18 1.372(5) . ?
C17 C21 1.392(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.376(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.393(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.459(5) . ?
C22 C23 1.327(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.466(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(6) . ?
C24 C28 1.383(6) . ?
C25 C26 1.372(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.367(6) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
O5A C29A 1.244(4) . ?
N6A C29A 1.322(4) . ?
N6A C31A 1.459(4) . ?
N6A C30A 1.463(4) . ?
C29A H29A 0.9500 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
O6A C32A 1.241(5) . ?
N7A C32A 1.320(5) . ?
N7A C34A 1.476(17) . ?
N7A C33A 1.510(19) . ?
C32A H32A 0.9500 . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
O7A C35A 1.240(5) . ?
N8A C35A 1.322(4) . ?
N8A C37A 1.461(4) . ?
N8A C36A 1.463(5) . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
O5B C29B 1.241(5) . ?
N6B C29B 1.325(4) . ?
N6B C31B 1.458(4) . ?
N6B C30B 1.460(4) . ?
C29B H29B 0.9500 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
O6B C32B 1.241(5) . ?
N7B C32B 1.321(4) . ?
N7B C34B 1.460(4) . ?
N7B C33B 1.461(3) . ?
C32B H32B 0.9500 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?

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
O3 Zn1 O1 98.91(11) 1_455 . ?
O3 Zn1 N4 111.96(11) 1_455 . ?
O1 Zn1 N4 108.74(11) . . ?
O3 Zn1 N5 108.12(11) 1_455 4_556 ?
O1 Zn1 N5 116.59(11) . 4_556 ?
N4 Zn1 N5 111.86(13) . 4_556 ?
C7 O1 Zn1 105.1(2) . . ?
C8 O3 Zn1 109.1(2) . 1_655 ?
O2 C7 O1 123.3(3) . . ?
O2 C7 C1B 117.2(3) . . ?
O1 C7 C1B 119.1(4) . . ?
O2 C7 C1A 120.3(3) . . ?
O1 C7 C1A 116.3(3) . . ?
C1B C7 C1A 10.62(15) . . ?
O4 C8 O3 124.0(3) . . ?
O4 C8 C3A 120.2(3) . . ?
O3 C8 C3A 115.6(3) . . ?
O4 C8 C3B 119.1(3) . . ?
O3 C8 C3B 116.2(4) . . ?
C3A C8 C3B 11.5(2) . . ?
N3A C15A H15A 109.5 . . ?
N3A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
N3A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
N3A C16A H16A 109.5 . . ?
N3A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
N3A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
N3B C15B H15D 109.5 . . ?
N3B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
N3B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
N3B C16B H16D 109.5 . . ?
N3B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
N3B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
N2A N1A C5A 113.8(5) . . ?
N1A N2A C9A 115.0(5) . . ?
C12A N3A C15A 121.3(5) . . ?
C12A N3A C16A 120.9(5) . . ?
C15A N3A C16A 117.8(6) . . ?
C6A C1A C2A 120.7(4) . . ?
C6A C1A C7 122.8(3) . . ?
C2A C1A C7 116.4(3) . . ?
C1A C2A C3A 120.1(4) . . ?
C1A C2A H2A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C2A C3A C4A 119.5(4) . . ?
C2A C3A C8 119.3(3) . . ?
C4A C3A C8 121.2(4) . . ?
C5A C4A C3A 119.9(4) . . ?
C5A C4A H4A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C6A C5A C4A 120.4(4) . . ?
C6A C5A N1A 123.9(4) . . ?
C4A C5A N1A 115.6(4) . . ?
C1A C6A C5A 119.4(4) . . ?
C1A C6A H6A 120.3 . . ?
C5A C6A H6A 120.3 . . ?
C14A C9A C10A 120.6(4) . . ?
C14A C9A N2A 115.2(4) . . ?
C10A C9A N2A 124.2(4) . . ?
C11A C10A C9A 119.4(4) . . ?
C11A C10A H10A 120.3 . . ?
C9A C10A H10A 120.3 . . ?
C10A C11A C12A 120.6(4) . . ?
C10A C11A H11A 119.7 . . ?
C12A C11A H11A 119.7 . . ?
N3A C12A C11A 120.5(4) . . ?
N3A C12A C13A 119.8(4) . . ?
C11A C12A C13A 119.6(4) . . ?
C14A C13A C12A 119.9(4) . . ?
C14A C13A H13A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C13A C14A C9A 119.9(4) . . ?
C13A C14A H14A 120.0 . . ?
C9A C14A H14A 120.0 . . ?
N2B N1B C5B 114.2(11) . . ?
N1B N2B C9B 114.1(12) . . ?
C12B N3B C15B 121.5(8) . . ?
C12B N3B C16B 120.4(8) . . ?
C15B N3B C16B 118.1(10) . . ?
C6B C1B C2B 120.1(5) . . ?
C6B C1B C7 118.4(4) . . ?
C2B C1B C7 121.5(4) . . ?
C1B C2B C3B 119.7(5) . . ?
C1B C2B H2B 120.2 . . ?
C3B C2B H2B 120.2 . . ?
C2B C3B C4B 120.4(5) . . ?
C2B C3B C8 117.6(4) . . ?
C4B C3B C8 121.4(5) . . ?
C5B C4B C3B 119.4(5) . . ?
C5B C4B H4B 120.3 . . ?
C3B C4B H4B 120.3 . . ?
C6B C5B C4B 120.4(5) . . ?
C6B C5B N1B 118.5(7) . . ?
C4B C5B N1B 120.2(7) . . ?
C1B C6B C5B 120.0(5) . . ?
C1B C6B H6B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C10B C9B C14B 119.9(5) . . ?
C10B C9B N2B 127.3(7) . . ?
C14B C9B N2B 112.6(7) . . ?
C9B C10B C11B 120.4(5) . . ?
C9B C10B H10B 119.8 . . ?
C11B C10B H10B 119.8 . . ?
C10B C11B C12B 119.7(5) . . ?
C10B C11B H11B 120.1 . . ?
C12B C11B H11B 120.1 . . ?
C11B C12B N3B 119.7(6) . . ?
C11B C12B C13B 120.0(5) . . ?
N3B C12B C13B 120.3(6) . . ?
C12B C13B C14B 120.0(6) . . ?
C12B C13B H13B 120.0 . . ?
C14B C13B H13B 120.0 . . ?
C9B C14B C13B 119.8(6) . . ?
C9B C14B H14B 120.1 . . ?
C13B C14B H14B 120.1 . . ?
C18 N4 C19 118.3(3) . . ?
C18 N4 Zn1 121.8(2) . . ?
C19 N4 Zn1 119.9(2) . . ?
C26 N5 C27 117.1(3) . . ?
C26 N5 Zn1 123.6(3) . 4 ?
C27 N5 Zn1 119.3(3) . 4 ?
C18 C17 C21 120.3(3) . . ?
C18 C17 H17 119.9 . . ?
C21 C17 H17 119.9 . . ?
N4 C18 C17 122.6(3) . . ?
N4 C18 H18 118.7 . . ?
C17 C18 H18 118.7 . . ?
N4 C19 C20 122.3(4) . . ?
N4 C19 H19 118.8 . . ?
C20 C19 H19 118.8 . . ?
C19 C20 C21 120.0(4) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C17 C21 C20 116.5(3) . . ?
C17 C21 C22 119.2(3) . . ?
C20 C21 C22 124.3(3) . . ?
C23 C22 C21 125.2(4) . . ?
C23 C22 H22 117.4 . . ?
C21 C22 H22 117.4 . . ?
C22 C23 C24 124.0(4) . . ?
C22 C23 H23 118.0 . . ?
C24 C23 H23 118.0 . . ?
C25 C24 C28 115.8(3) . . ?
C25 C24 C23 120.9(3) . . ?
C28 C24 C23 123.3(3) . . ?
C26 C25 C24 120.7(4) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
N5 C26 C25 122.9(4) . . ?
N5 C26 H26 118.6 . . ?
C25 C26 H26 118.6 . . ?
N5 C27 C28 122.7(4) . . ?
N5 C27 H27 118.6 . . ?
C28 C27 H27 118.6 . . ?
C27 C28 C24 120.7(4) . . ?
C27 C28 H28 119.6 . . ?
C24 C28 H28 119.6 . . ?
C29A N6A C31A 123.3(5) . . ?
C29A N6A C30A 119.1(5) . . ?
C31A N6A C30A 117.5(5) . . ?
O5A C29A N6A 121.0(5) . . ?
O5A C29A H29A 119.5 . . ?
N6A C29A H29A 119.5 . . ?
C32A N7A C34A 122.7(12) . . ?
C32A N7A C33A 123.5(10) . . ?
C34A N7A C33A 113.8(11) . . ?
O6A C32A N7A 122.2(7) . . ?
O6A C32A H32A 118.9 . . ?
N7A C32A H32A 118.9 . . ?
N7A C33A H33A 109.5 . . ?
N7A C33A H33B 109.5 . . ?
H33A C33A H33B 109.5 . . ?
N7A C33A H33C 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
N7A C34A H34A 109.5 . . ?
N7A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
N7A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C35A N8A C37A 120.4(6) . . ?
C35A N8A C36A 120.4(7) . . ?
C37A N8A C36A 117.3(6) . . ?
O7A C35A N8A 121.9(6) . . ?
O7A C35A H35A 119.0 . . ?
N8A C35A H35A 119.0 . . ?
N8A C36A H36A 109.5 . . ?
N8A C36A H36B 109.5 . . ?
H36A C36A H36B 109.5 . . ?
N8A C36A H36C 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
N8A C37A H37D 109.5 . . ?
N8A C37A H37E 109.5 . . ?
H37D C37A H37E 109.5 . . ?
N8A C37A H37F 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C29B N6B C31B 120.3(6) . . ?
C29B N6B C30B 120.0(6) . . ?
C31B N6B C30B 118.8(6) . . ?
O5B C29B N6B 121.2(6) . . ?
O5B C29B H29B 119.4 . . ?
N6B C29B H29B 119.4 . . ?
N6B C30B H30D 109.5 . . ?
N6B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
N6B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
N6B C31B H31D 109.5 . . ?
N6B C31B H31E 109.5 . . ?
H31D C31B H31E 109.5 . . ?
N6B C31B H31F 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C32B N7B C34B 120.5(5) . . ?
C32B N7B C33B 121.0(4) . . ?
C34B N7B C33B 117.2(6) . . ?
O6B C32B N7B 122.0(5) . . ?
O6B C32B H32B 119.0 . . ?
N7B C32B H32B 119.0 . . ?
N7B C33B H33D 109.5 . . ?
N7B C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
N7B C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
N7B C34B H34D 109.5 . . ?
N7B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
N7B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?

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
O3 Zn1 O1 C7 175.3(2) 1_455 . . . ?
N4 Zn1 O1 C7 -67.8(2) . . . . ?
N5 Zn1 O1 C7 59.8(2) 4_556 . . . ?
Zn1 O1 C7 O2 1.2(4) . . . . ?
Zn1 O1 C7 C1B -171.8(2) . . . . ?
Zn1 O1 C7 C1A 176.6(2) . . . . ?
Zn1 O3 C8 O4 3.8(5) 1_655 . . . ?
Zn1 O3 C8 C3A -172.6(2) 1_655 . . . ?
Zn1 O3 C8 C3B 174.7(3) 1_655 . . . ?
C5A N1A N2A C9A -177.2(4) . . . . ?
O2 C7 C1A C6A 176.7(3) . . . . ?
O1 C7 C1A C6A 1.0(4) . . . . ?
C1B C7 C1A C6A -107.0(15) . . . . ?
O2 C7 C1A C2A -7.0(4) . . . . ?
O1 C7 C1A C2A 177.3(2) . . . . ?
C1B C7 C1A C2A 69.2(14) . . . . ?
C6A C1A C2A C3A 0.2(2) . . . . ?
C7 C1A C2A C3A -176.2(2) . . . . ?
C1A C2A C3A C4A 0.1(2) . . . . ?
C1A C2A C3A C8 179.4(3) . . . . ?
O4 C8 C3A C2A 9.3(5) . . . . ?
O3 C8 C3A C2A -174.1(3) . . . . ?
C3B C8 C3A C2A -78.5(14) . . . . ?
O4 C8 C3A C4A -171.4(3) . . . . ?
O3 C8 C3A C4A 5.2(5) . . . . ?
C3B C8 C3A C4A 100.8(14) . . . . ?
C2A C3A C4A C5A -0.3(4) . . . . ?
C8 C3A C4A C5A -179.6(4) . . . . ?
C3A C4A C5A C6A 0.1(6) . . . . ?
C3A C4A C5A N1A -176.9(4) . . . . ?
N2A N1A C5A C6A -9.7(7) . . . . ?
N2A N1A C5A C4A 167.2(4) . . . . ?
C2A C1A C6A C5A -0.4(4) . . . . ?
C7 C1A C6A C5A 175.7(3) . . . . ?
C4A C5A C6A C1A 0.3(5) . . . . ?
N1A C5A C6A C1A 177.0(4) . . . . ?
N1A N2A C9A C14A -174.5(4) . . . . ?
N1A N2A C9A C10A 3.3(6) . . . . ?
C14A C9A C10A C11A 0.3(2) . . . . ?
N2A C9A C10A C11A -177.3(3) . . . . ?
C9A C10A C11A C12A 0.5(2) . . . . ?
C15A N3A C12A C11A -0.4(8) . . . . ?
C16A N3A C12A C11A -179.6(5) . . . . ?
C15A N3A C12A C13A 175.3(6) . . . . ?
C16A N3A C12A C13A -3.9(7) . . . . ?
C10A C11A C12A N3A 174.5(4) . . . . ?
C10A C11A C12A C13A -1.2(5) . . . . ?
N3A C12A C13A C14A -174.7(5) . . . . ?
C11A C12A C13A C14A 1.1(6) . . . . ?
C12A C13A C14A C9A -0.3(6) . . . . ?
C10A C9A C14A C13A -0.4(5) . . . . ?
N2A C9A C14A C13A 177.5(4) . . . . ?
C5B N1B N2B C9B 177.8(11) . . . . ?
O2 C7 C1B C6B -173.8(4) . . . . ?
O1 C7 C1B C6B -0.5(5) . . . . ?
C1A C7 C1B C6B 76.9(15) . . . . ?
O2 C7 C1B C2B 8.1(4) . . . . ?
O1 C7 C1B C2B -178.5(3) . . . . ?
C1A C7 C1B C2B -101.2(15) . . . . ?
C6B C1B C2B C3B -0.1(3) . . . . ?
C7 C1B C2B C3B 177.9(3) . . . . ?
C1B C2B C3B C4B 0.0(3) . . . . ?
C1B C2B C3B C8 -171.8(3) . . . . ?
O4 C8 C3B C2B -8.9(5) . . . . ?
O3 C8 C3B C2B 179.8(3) . . . . ?
C3A C8 C3B C2B 89.9(14) . . . . ?
O4 C8 C3B C4B 179.4(4) . . . . ?
O3 C8 C3B C4B 8.1(5) . . . . ?
C3A C8 C3B C4B -81.8(14) . . . . ?
C2B C3B C4B C5B -0.2(5) . . . . ?
C8 C3B C4B C5B 171.3(5) . . . . ?
C3B C4B C5B C6B 0.4(7) . . . . ?
C3B C4B C5B N1B -168.2(8) . . . . ?
N2B N1B C5B C6B 154.2(13) . . . . ?
N2B N1B C5B C4B -37.0(18) . . . . ?
C2B C1B C6B C5B 0.3(6) . . . . ?
C7 C1B C6B C5B -177.8(4) . . . . ?
C4B C5B C6B C1B -0.4(7) . . . . ?
N1B C5B C6B C1B 168.3(8) . . . . ?
N1B N2B C9B C10B -24(2) . . . . ?
N1B N2B C9B C14B 160.2(13) . . . . ?
C14B C9B C10B C11B -0.1(3) . . . . ?
N2B C9B C10B C11B -175.2(10) . . . . ?
C9B C10B C11B C12B 0.1(3) . . . . ?
C10B C11B C12B N3B 179.2(7) . . . . ?
C10B C11B C12B C13B -0.2(6) . . . . ?
C15B N3B C12B C11B -10.4(11) . . . . ?
C16B N3B C12B C11B 169.3(9) . . . . ?
C15B N3B C12B C13B 169.1(10) . . . . ?
C16B N3B C12B C13B -11.2(11) . . . . ?
C11B C12B C13B C14B 0.4(8) . . . . ?
N3B C12B C13B C14B -179.0(8) . . . . ?
C10B C9B C14B C13B 0.3(6) . . . . ?
N2B C9B C14B C13B 176.0(9) . . . . ?
C12B C13B C14B C9B -0.5(8) . . . . ?
O3 Zn1 N4 C18 -90.5(3) 1_455 . . . ?
O1 Zn1 N4 C18 161.2(3) . . . . ?
N5 Zn1 N4 C18 31.0(3) 4_556 . . . ?
O3 Zn1 N4 C19 90.7(3) 1_455 . . . ?
O1 Zn1 N4 C19 -17.6(3) . . . . ?
N5 Zn1 N4 C19 -147.8(3) 4_556 . . . ?
C19 N4 C18 C17 1.2(5) . . . . ?
Zn1 N4 C18 C17 -177.6(3) . . . . ?
C21 C17 C18 N4 -1.7(6) . . . . ?
C18 N4 C19 C20 0.7(6) . . . . ?
Zn1 N4 C19 C20 179.6(3) . . . . ?
N4 C19 C20 C21 -2.1(6) . . . . ?
C18 C17 C21 C20 0.2(5) . . . . ?
C18 C17 C21 C22 -179.6(3) . . . . ?
C19 C20 C21 C17 1.6(6) . . . . ?
C19 C20 C21 C22 -178.6(4) . . . . ?
C17 C21 C22 C23 -172.5(4) . . . . ?
C20 C21 C22 C23 7.7(6) . . . . ?
C21 C22 C23 C24 176.8(3) . . . . ?
C22 C23 C24 C25 -168.8(4) . . . . ?
C22 C23 C24 C28 11.4(6) . . . . ?
C28 C24 C25 C26 -2.2(6) . . . . ?
C23 C24 C25 C26 178.0(4) . . . . ?
C27 N5 C26 C25 -1.4(6) . . . . ?
Zn1 N5 C26 C25 178.6(3) 4 . . . ?
C24 C25 C26 N5 2.2(7) . . . . ?
C26 N5 C27 C28 0.7(6) . . . . ?
Zn1 N5 C27 C28 -179.3(3) 4 . . . ?
N5 C27 C28 C24 -0.9(7) . . . . ?
C25 C24 C28 C27 1.6(6) . . . . ?
C23 C24 C28 C27 -178.6(4) . . . . ?
C31A N6A C29A O5A -175.3(19) . . . . ?
C30A N6A C29A O5A -1(3) . . . . ?
C34A N7A C32A O6A -169(2) . . . . ?
C33A N7A C32A O6A 8(4) . . . . ?
C37A N8A C35A O7A -2(2) . . . . ?
C36A N8A C35A O7A -165.6(16) . . . . ?
C31B N6B C29B O5B -168(3) . . . . ?
C30B N6B C29B O5B 1(4) . . . . ?
C34B N7B C32B O6B 172.8(15) . . . . ?
C33B N7B C32B O6B 6(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.953
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.948
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.118
