# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_t
_database_code_depnum_ccdc_archive 'CCDC 975559'
_audit_update_record             
;
2015-05-07 deposited with the CCDC.
2015-06-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H45 N7 O5 Zn2'
_chemical_formula_weight         978.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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                   24.117(2)
_cell_length_b                   10.5010(11)
_cell_length_c                   19.2996(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.243(2)
_cell_angle_gamma                90.00
_cell_volume                     4585.8(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7133
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      24.54

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2024
_exptl_absorpt_coefficient_mu    1.103
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.8699
_exptl_absorpt_correction_T_max  0.8977
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36849
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.80
_diffrn_reflns_theta_max         26.97
_reflns_number_total             9943
_reflns_number_gt                6726
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0729P)²+1.9109P] 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         9943
_refine_ls_number_parameters     583
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0495
_refine_ls_wR_factor_ref         0.1437
_refine_ls_wR_factor_gt          0.1274
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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 0.824520(18) 0.85250(4) 0.23593(2) 0.04104(13) Uani 1 1 d . . .
Zn2 Zn 0.339552(18) 0.78578(4) 0.10472(2) 0.03861(13) Uani 1 1 d . . .
C1 C 0.85034(16) 1.1171(3) 0.2546(2) 0.0410(8) Uani 1 1 d . . .
C2 C 0.87512(18) 1.2346(4) 0.2821(2) 0.0489(10) Uani 1 1 d . . .
H2 H 0.9146 1.2383 0.3123 0.059 Uiso 1 1 calc R . .
C3 C 0.8428(2) 1.3449(4) 0.2657(2) 0.0531(10) Uani 1 1 d . . .
H3 H 0.8605 1.4216 0.2855 0.064 Uiso 1 1 calc R . .
C4 C 0.7839(2) 1.3436(4) 0.2200(2) 0.0542(10) Uani 1 1 d . . .
H4 H 0.7619 1.4185 0.2099 0.065 Uiso 1 1 calc R . .
C5 C 0.75840(18) 1.2295(4) 0.1899(2) 0.0459(9) Uani 1 1 d . . .
H5 H 0.7190 1.2277 0.1593 0.055 Uiso 1 1 calc R . .
C6 C 0.79070(15) 1.1177(3) 0.20446(18) 0.0369(8) Uani 1 1 d . . .
C7 C 0.72432(16) 0.9820(3) 0.1161(2) 0.0406(8) Uani 1 1 d . . .
H7 H 0.7067 1.0555 0.0912 0.049 Uiso 1 1 calc R . .
C8 C 0.69894(14) 0.8609(3) 0.08503(18) 0.0348(7) Uani 1 1 d . . .
C9 C 0.72275(15) 0.7405(3) 0.11250(19) 0.0361(8) Uani 1 1 d . . .
C10 C 0.69159(16) 0.6322(3) 0.07712(19) 0.0405(8) Uani 1 1 d . . .
H10 H 0.7067 0.5519 0.0936 0.049 Uiso 1 1 calc R . .
C11 C 0.63926(16) 0.6420(3) 0.01874(19) 0.0401(8) Uani 1 1 d . . .
H11 H 0.6190 0.5681 -0.0019 0.048 Uiso 1 1 calc R . .
C12 C 0.61559(15) 0.7600(3) -0.01055(18) 0.0357(8) Uani 1 1 d . . .
C13 C 0.64586(15) 0.8669(3) 0.02244(18) 0.0373(8) Uani 1 1 d . . .
H13 H 0.6313 0.9463 0.0033 0.045 Uiso 1 1 calc R . .
C14 C 0.55677(15) 0.7678(4) -0.07312(18) 0.0395(8) Uani 1 1 d . . .
H14A H 0.5543 0.6986 -0.1074 0.047 Uiso 1 1 calc R . .
H14B H 0.5551 0.8471 -0.0995 0.047 Uiso 1 1 calc R . .
C15 C 0.50350(15) 0.7608(3) -0.04787(17) 0.0338(7) Uani 1 1 d . . .
C16 C 0.45451(15) 0.6865(3) -0.08641(18) 0.0356(8) Uani 1 1 d . . .
H16 H 0.4548 0.6413 -0.1277 0.043 Uiso 1 1 calc R . .
C17 C 0.40611(16) 0.6784(3) -0.06507(19) 0.0413(8) Uani 1 1 d . . .
H17 H 0.3741 0.6295 -0.0931 0.050 Uiso 1 1 calc R . .
C18 C 0.40309(15) 0.7419(3) -0.00166(18) 0.0367(8) Uani 1 1 d . . .
C19 C 0.45309(15) 0.8170(3) 0.03841(17) 0.0322(7) Uani 1 1 d . . .
C20 C 0.50105(15) 0.8244(3) 0.01324(18) 0.0341(7) Uani 1 1 d . . .
H20 H 0.5330 0.8753 0.0394 0.041 Uiso 1 1 calc R . .
C21 C 0.45756(15) 0.8885(3) 0.10397(18) 0.0360(7) Uani 1 1 d . . .
H21 H 0.4912 0.9380 0.1249 0.043 Uiso 1 1 calc R . .
C22 C 0.42391(16) 0.9635(3) 0.19883(17) 0.0351(7) Uani 1 1 d . . .
C23 C 0.37038(16) 0.9730(3) 0.21396(18) 0.0378(8) Uani 1 1 d . . .
C24 C 0.37213(18) 1.0468(3) 0.2759(2) 0.0437(9) Uani 1 1 d . . .
H24 H 0.3379 1.0563 0.2872 0.052 Uiso 1 1 calc R . .
C25 C 0.42315(19) 1.1045(3) 0.3197(2) 0.0472(9) Uani 1 1 d . . .
H25 H 0.4230 1.1521 0.3603 0.057 Uiso 1 1 calc R . .
C26 C 0.47444(19) 1.0932(4) 0.3046(2) 0.0496(10) Uani 1 1 d . . .
H26 H 0.5088 1.1326 0.3349 0.060 Uiso 1 1 calc R . .
C27 C 0.47476(18) 1.0229(4) 0.2441(2) 0.0473(9) Uani 1 1 d . . .
H27 H 0.5095 1.0156 0.2337 0.057 Uiso 1 1 calc R . .
C28 C 0.8942(2) 0.6357(4) 0.2013(3) 0.0665(13) Uani 1 1 d . . .
H28 H 0.8571 0.6125 0.1691 0.080 Uiso 1 1 calc R . .
C29 C 0.9427(2) 0.5635(5) 0.2029(3) 0.0833(17) Uani 1 1 d . . .
H29 H 0.9383 0.4954 0.1706 0.100 Uiso 1 1 calc R . .
C30 C 0.9969(2) 0.5934(5) 0.2523(3) 0.0722(14) Uani 1 1 d . . .
H30 H 1.0299 0.5443 0.2557 0.087 Uiso 1 1 calc R . .
C31 C 1.0019(2) 0.6962(5) 0.2965(3) 0.0724(14) Uani 1 1 d . . .
H31 H 1.0386 0.7194 0.3300 0.087 Uiso 1 1 calc R . .
C32 C 0.9524(2) 0.7658(5) 0.2914(3) 0.0637(12) Uani 1 1 d . . .
H32 H 0.9563 0.8361 0.3220 0.076 Uiso 1 1 calc R . .
C33 C 0.77444(19) 0.7001(4) 0.3310(3) 0.0585(11) Uani 1 1 d . . .
H33 H 0.7639 0.6471 0.2899 0.070 Uiso 1 1 calc R . .
C34 C 0.7575(2) 0.6663(5) 0.3885(3) 0.0739(14) Uani 1 1 d . . .
H34 H 0.7363 0.5917 0.3870 0.089 Uiso 1 1 calc R . .
C35 C 0.8044(3) 0.8511(6) 0.4498(3) 0.103(2) Uani 1 1 d . . .
H35 H 0.8156 0.9050 0.4906 0.123 Uiso 1 1 calc R . .
C36 C 0.7724(3) 0.7452(6) 0.4491(3) 0.0877(17) Uani 1 1 d . . .
H36 H 0.7606 0.7259 0.4890 0.105 Uiso 1 1 calc R . .
C37 C 0.8204(2) 0.8782(5) 0.3888(3) 0.0722(14) Uani 1 1 d . . .
H37 H 0.8425 0.9510 0.3897 0.087 Uiso 1 1 calc R . .
C38 C 0.35242(19) 0.5070(4) 0.1522(2) 0.0568(11) Uani 1 1 d . . .
H38 H 0.3450 0.4926 0.1022 0.068 Uiso 1 1 calc R . .
C39 C 0.3596(2) 0.4034(4) 0.1985(3) 0.0703(13) Uani 1 1 d . . .
H39 H 0.3570 0.3210 0.1799 0.084 Uiso 1 1 calc R . .
C40 C 0.3707(2) 0.4237(4) 0.2722(3) 0.0652(12) Uani 1 1 d . . .
H40 H 0.3751 0.3553 0.3043 0.078 Uiso 1 1 calc R . .
C41 C 0.37499(19) 0.5449(4) 0.2976(2) 0.0576(11) Uani 1 1 d . . .
H41 H 0.3832 0.5608 0.3476 0.069 Uiso 1 1 calc R . .
C42 C 0.36707(18) 0.6438(4) 0.2488(2) 0.0480(9) Uani 1 1 d . . .
H42 H 0.3696 0.7266 0.2667 0.058 Uiso 1 1 calc R . .
C43 C 0.20969(18) 0.7428(4) 0.0854(2) 0.0535(10) Uani 1 1 d . . .
H43 H 0.2232 0.7658 0.1350 0.064 Uiso 1 1 calc R . .
C44 C 0.15170(19) 0.7070(5) 0.0531(2) 0.0585(11) Uani 1 1 d . . .
H44 H 0.1269 0.7042 0.0807 0.070 Uiso 1 1 calc R . .
C45 C 0.1307(2) 0.6754(5) -0.0207(2) 0.0630(12) Uani 1 1 d . . .
H45 H 0.0913 0.6524 -0.0440 0.076 Uiso 1 1 calc R . .
C46 C 0.1693(2) 0.6787(5) -0.0591(2) 0.0701(14) Uani 1 1 d . . .
H46 H 0.1565 0.6580 -0.1090 0.084 Uiso 1 1 calc R . .
C47 C 0.22667(19) 0.7128(5) -0.0225(2) 0.0591(11) Uani 1 1 d . . .
H47 H 0.2526 0.7127 -0.0487 0.071 Uiso 1 1 calc R . .
N1 N 0.76965(12) 0.9957(3) 0.17593(16) 0.0382(7) Uani 1 1 d . . .
N2 N 0.41849(12) 0.8890(3) 0.13573(15) 0.0349(6) Uani 1 1 d . . .
N3 N 0.89883(14) 0.7361(3) 0.24381(18) 0.0453(7) Uani 1 1 d . . .
N4 N 0.80537(14) 0.8051(3) 0.32980(17) 0.0446(7) Uani 1 1 d . . .
N5 N 0.35571(13) 0.6266(3) 0.17592(16) 0.0416(7) Uani 1 1 d . . .
N6 N 0.24767(14) 0.7461(3) 0.04842(16) 0.0457(8) Uani 1 1 d . . .
N7 N 1.0236(2) 1.2796(4) 0.4413(3) 0.128(2) Uani 1 1 d G . .
C48 C 1.0513(3) 1.3526(6) 0.4027(2) 0.135(3) Uani 1 1 d G . .
H48 H 1.0440 1.3366 0.3529 0.162 Uiso 1 1 calc R . .
C49 C 1.0898(3) 1.4494(5) 0.4385(4) 0.171(4) Uani 1 1 d G . .
H49 H 1.1083 1.4983 0.4126 0.205 Uiso 1 1 calc R . .
C50 C 1.1008(2) 1.4733(5) 0.5129(4) 0.178(5) Uani 1 1 d G . .
H50 H 1.1266 1.5381 0.5368 0.214 Uiso 1 1 calc R . .
C51 C 1.0731(3) 1.4003(6) 0.5515(2) 0.149(4) Uani 1 1 d G . .
H51 H 1.0804 1.4162 0.6013 0.179 Uiso 1 1 calc R . .
C52 C 1.0345(2) 1.3034(6) 0.5157(3) 0.129(3) Uani 1 1 d G . .
H52 H 1.0160 1.2546 0.5415 0.155 Uiso 1 1 calc R . .
O1 O 0.87876(11) 1.0074(3) 0.27307(16) 0.0523(7) Uani 1 1 d . . .
O2 O 0.77211(12) 0.7245(2) 0.16859(15) 0.0523(7) Uani 1 1 d . . .
O3 O 0.35556(11) 0.7283(3) 0.01582(14) 0.0520(7) Uani 1 1 d . . .
O4 O 0.32253(11) 0.9141(2) 0.17214(14) 0.0440(6) Uani 1 1 d . . .
O5 O 0.9802(3) 1.0077(5) 0.4162(3) 0.146(2) Uani 1 1 d . . .
H5A H 0.9524 1.0069 0.3769 0.219 Uiso 1 1 d R . .
H5B H 0.9923 1.0812 0.4234 0.219 Uiso 1 1 d R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2 1.989(3) . ?
Zn1 O1 2.054(3) . ?
Zn1 N1 2.072(3) . ?
Zn1 N4 2.079(3) . ?
Zn1 N3 2.131(3) . ?
Zn2 O3 1.979(2) . ?
Zn2 O4 2.012(2) . ?
Zn2 N2 2.090(3) . ?
Zn2 N5 2.112(3) . ?
Zn2 N6 2.144(3) . ?
C1 O1 1.325(4) . ?
C1 C2 1.394(5) . ?
C1 C6 1.429(5) . ?
C2 C3 1.371(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.389(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.380(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(5) . ?
C5 H5 0.9300 . ?
C6 N1 1.418(4) . ?
C7 N1 1.295(4) . ?
C7 C8 1.448(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.414(5) . ?
C8 C13 1.425(5) . ?
C9 O2 1.313(4) . ?
C9 C10 1.403(5) . ?
C10 C11 1.374(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.399(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.370(5) . ?
C12 C14 1.514(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.525(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C20 1.374(4) . ?
C15 C16 1.397(5) . ?
C16 C17 1.368(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.418(5) . ?
C17 H17 0.9300 . ?
C18 O3 1.310(4) . ?
C18 C19 1.424(5) . ?
C19 C20 1.403(5) . ?
C19 C21 1.443(4) . ?
C20 H20 0.9300 . ?
C21 N2 1.290(4) . ?
C21 H21 0.9300 . ?
C22 C27 1.384(5) . ?
C22 N2 1.415(4) . ?
C22 C23 1.422(5) . ?
C23 O4 1.312(4) . ?
C23 C24 1.413(5) . ?
C24 C25 1.370(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.370(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.384(5) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 N3 1.316(5) . ?
C28 C29 1.384(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.363(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.354(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.374(6) . ?
C31 H31 0.9300 . ?
C32 N3 1.338(5) . ?
C32 H32 0.9300 . ?
C33 N4 1.335(5) . ?
C33 C34 1.357(6) . ?
C33 H33 0.9300 . ?
C34 C36 1.375(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.351(8) . ?
C35 C37 1.390(7) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 N4 1.316(5) . ?
C37 H37 0.9300 . ?
C38 N5 1.330(5) . ?
C38 C39 1.381(6) . ?
C38 H38 0.9300 . ?
C39 C40 1.370(7) . ?
C39 H39 0.9300 . ?
C40 C41 1.356(6) . ?
C40 H40 0.9300 . ?
C41 C42 1.371(5) . ?
C41 H41 0.9300 . ?
C42 N5 1.348(5) . ?
C42 H42 0.9300 . ?
C43 N6 1.343(5) . ?
C43 C44 1.372(6) . ?
C43 H43 0.9300 . ?
C44 C45 1.376(6) . ?
C44 H44 0.9300 . ?
C45 C46 1.377(6) . ?
C45 H45 0.9300 . ?
C46 C47 1.367(6) . ?
C46 H46 0.9300 . ?
C47 N6 1.332(5) . ?
C47 H47 0.9300 . ?
N7 C48 1.3900 . ?
N7 C52 1.3900 . ?
C48 C49 1.3900 . ?
C48 H48 0.9300 . ?
C49 C50 1.3900 . ?
C49 H49 0.9300 . ?
C50 C51 1.3900 . ?
C50 H50 0.9300 . ?
C51 C52 1.3900 . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
O5 H5A 0.8200 . ?
O5 H5B 0.8199 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zn1 O1 161.22(12) . . ?
O2 Zn1 N1 89.23(11) . . ?
O1 Zn1 N1 80.04(11) . . ?
O2 Zn1 N4 97.18(12) . . ?
O1 Zn1 N4 101.09(12) . . ?
N1 Zn1 N4 111.68(12) . . ?
O2 Zn1 N3 89.28(12) . . ?
O1 Zn1 N3 90.64(11) . . ?
N1 Zn1 N3 144.59(12) . . ?
N4 Zn1 N3 103.60(12) . . ?
O3 Zn2 O4 155.47(12) . . ?
O3 Zn2 N2 88.55(10) . . ?
O4 Zn2 N2 80.62(10) . . ?
O3 Zn2 N5 106.00(12) . . ?
O4 Zn2 N5 98.17(11) . . ?
N2 Zn2 N5 106.21(11) . . ?
O3 Zn2 N6 88.79(11) . . ?
O4 Zn2 N6 92.95(11) . . ?
N2 Zn2 N6 157.67(12) . . ?
N5 Zn2 N6 95.83(12) . . ?
O1 C1 C2 123.6(4) . . ?
O1 C1 C6 119.5(3) . . ?
C2 C1 C6 116.9(4) . . ?
C3 C2 C1 121.7(4) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C2 C3 C4 120.9(4) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 119.0(4) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 120.9(4) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 N1 126.0(3) . . ?
C5 C6 C1 120.4(3) . . ?
N1 C6 C1 113.6(3) . . ?
N1 C7 C8 124.9(3) . . ?
N1 C7 H7 117.6 . . ?
C8 C7 H7 117.6 . . ?
C9 C8 C13 119.1(3) . . ?
C9 C8 C7 124.8(3) . . ?
C13 C8 C7 116.0(3) . . ?
O2 C9 C10 118.5(3) . . ?
O2 C9 C8 123.9(3) . . ?
C10 C9 C8 117.6(3) . . ?
C11 C10 C9 121.6(3) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C10 C11 C12 121.9(3) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C13 C12 C11 117.4(3) . . ?
C13 C12 C14 121.9(3) . . ?
C11 C12 C14 120.6(3) . . ?
C12 C13 C8 122.4(3) . . ?
C12 C13 H13 118.8 . . ?
C8 C13 H13 118.8 . . ?
C12 C14 C15 113.8(3) . . ?
C12 C14 H14A 108.8 . . ?
C15 C14 H14A 108.8 . . ?
C12 C14 H14B 108.8 . . ?
C15 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C20 C15 C16 116.7(3) . . ?
C20 C15 C14 122.8(3) . . ?
C16 C15 C14 120.5(3) . . ?
C17 C16 C15 121.8(3) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C16 C17 C18 122.3(3) . . ?
C16 C17 H17 118.8 . . ?
C18 C17 H17 118.8 . . ?
O3 C18 C17 118.8(3) . . ?
O3 C18 C19 124.9(3) . . ?
C17 C18 C19 116.3(3) . . ?
C20 C19 C18 119.2(3) . . ?
C20 C19 C21 117.0(3) . . ?
C18 C19 C21 123.8(3) . . ?
C15 C20 C19 123.7(3) . . ?
C15 C20 H20 118.1 . . ?
C19 C20 H20 118.1 . . ?
N2 C21 C19 125.0(3) . . ?
N2 C21 H21 117.5 . . ?
C19 C21 H21 117.5 . . ?
C27 C22 N2 126.2(3) . . ?
C27 C22 C23 120.5(3) . . ?
N2 C22 C23 113.3(3) . . ?
O4 C23 C24 122.8(3) . . ?
O4 C23 C22 120.5(3) . . ?
C24 C23 C22 116.7(3) . . ?
C25 C24 C23 121.5(3) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C24 C25 C26 121.0(3) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C25 C26 C27 119.6(4) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C22 C27 C26 120.7(4) . . ?
C22 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
N3 C28 C29 122.4(4) . . ?
N3 C28 H28 118.8 . . ?
C29 C28 H28 118.8 . . ?
C30 C29 C28 119.2(5) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C31 C30 C29 118.6(4) . . ?
C31 C30 H30 120.7 . . ?
C29 C30 H30 120.7 . . ?
C30 C31 C32 119.6(5) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
N3 C32 C31 122.3(4) . . ?
N3 C32 H32 118.9 . . ?
C31 C32 H32 118.9 . . ?
N4 C33 C34 123.9(4) . . ?
N4 C33 H33 118.0 . . ?
C34 C33 H33 118.0 . . ?
C33 C34 C36 118.3(4) . . ?
C33 C34 H34 120.8 . . ?
C36 C34 H34 120.8 . . ?
C36 C35 C37 119.0(5) . . ?
C36 C35 H35 120.5 . . ?
C37 C35 H35 120.5 . . ?
C35 C36 C34 119.0(5) . . ?
C35 C36 H36 120.5 . . ?
C34 C36 H36 120.5 . . ?
N4 C37 C35 122.7(4) . . ?
N4 C37 H37 118.7 . . ?
C35 C37 H37 118.7 . . ?
N5 C38 C39 122.8(4) . . ?
N5 C38 H38 118.6 . . ?
C39 C38 H38 118.6 . . ?
C40 C39 C38 119.0(4) . . ?
C40 C39 H39 120.5 . . ?
C38 C39 H39 120.5 . . ?
C41 C40 C39 119.0(4) . . ?
C41 C40 H40 120.5 . . ?
C39 C40 H40 120.5 . . ?
C40 C41 C42 119.2(4) . . ?
C40 C41 H41 120.4 . . ?
C42 C41 H41 120.4 . . ?
N5 C42 C41 123.0(4) . . ?
N5 C42 H42 118.5 . . ?
C41 C42 H42 118.5 . . ?
N6 C43 C44 122.7(4) . . ?
N6 C43 H43 118.7 . . ?
C44 C43 H43 118.7 . . ?
C43 C44 C45 119.3(4) . . ?
C43 C44 H44 120.3 . . ?
C45 C44 H44 120.3 . . ?
C44 C45 C46 118.4(4) . . ?
C44 C45 H45 120.8 . . ?
C46 C45 H45 120.8 . . ?
C47 C46 C45 118.7(4) . . ?
C47 C46 H46 120.6 . . ?
C45 C46 H46 120.6 . . ?
N6 C47 C46 123.9(4) . . ?
N6 C47 H47 118.1 . . ?
C46 C47 H47 118.1 . . ?
C7 N1 C6 121.7(3) . . ?
C7 N1 Zn1 126.7(2) . . ?
C6 N1 Zn1 111.4(2) . . ?
C21 N2 C22 123.1(3) . . ?
C21 N2 Zn2 127.2(2) . . ?
C22 N2 Zn2 109.7(2) . . ?
C28 N3 C32 117.9(4) . . ?
C28 N3 Zn1 121.8(3) . . ?
C32 N3 Zn1 120.3(3) . . ?
C37 N4 C33 117.1(4) . . ?
C37 N4 Zn1 122.4(3) . . ?
C33 N4 Zn1 120.4(3) . . ?
C38 N5 C42 116.9(3) . . ?
C38 N5 Zn2 123.2(3) . . ?
C42 N5 Zn2 119.8(2) . . ?
C47 N6 C43 117.0(4) . . ?
C47 N6 Zn2 122.1(3) . . ?
C43 N6 Zn2 120.7(3) . . ?
C48 N7 C52 120.0 . . ?
N7 C48 C49 120.0 . . ?
N7 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C50 C49 C48 120.0 . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C51 C50 C49 120.0 . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C50 C51 C52 120.0 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 N7 120.0 . . ?
C51 C52 H52 120.0 . . ?
N7 C52 H52 120.0 . . ?
C1 O1 Zn1 112.8(2) . . ?
C9 O2 Zn1 129.9(2) . . ?
C18 O3 Zn2 129.9(2) . . ?
C23 O4 Zn2 112.4(2) . . ?
H5A O5 H5B 107.1 . . ?

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
O1 C1 C2 C3 -175.2(3) . . . . ?
C6 C1 C2 C3 4.1(5) . . . . ?
C1 C2 C3 C4 -0.8(6) . . . . ?
C2 C3 C4 C5 -1.3(6) . . . . ?
C3 C4 C5 C6 -0.2(6) . . . . ?
C4 C5 C6 N1 -179.0(3) . . . . ?
C4 C5 C6 C1 3.6(5) . . . . ?
O1 C1 C6 C5 173.8(3) . . . . ?
C2 C1 C6 C5 -5.4(5) . . . . ?
O1 C1 C6 N1 -3.8(4) . . . . ?
C2 C1 C6 N1 176.9(3) . . . . ?
N1 C7 C8 C9 -5.1(5) . . . . ?
N1 C7 C8 C13 174.5(3) . . . . ?
C13 C8 C9 O2 178.2(3) . . . . ?
C7 C8 C9 O2 -2.2(5) . . . . ?
C13 C8 C9 C10 -1.5(5) . . . . ?
C7 C8 C9 C10 178.2(3) . . . . ?
O2 C9 C10 C11 179.1(3) . . . . ?
C8 C9 C10 C11 -1.2(5) . . . . ?
C9 C10 C11 C12 2.8(5) . . . . ?
C10 C11 C12 C13 -1.6(5) . . . . ?
C10 C11 C12 C14 -177.8(3) . . . . ?
C11 C12 C13 C8 -1.1(5) . . . . ?
C14 C12 C13 C8 175.0(3) . . . . ?
C9 C8 C13 C12 2.6(5) . . . . ?
C7 C8 C13 C12 -177.0(3) . . . . ?
C13 C12 C14 C15 -93.7(4) . . . . ?
C11 C12 C14 C15 82.3(4) . . . . ?
C12 C14 C15 C20 42.2(5) . . . . ?
C12 C14 C15 C16 -137.0(3) . . . . ?
C20 C15 C16 C17 0.8(5) . . . . ?
C14 C15 C16 C17 180.0(3) . . . . ?
C15 C16 C17 C18 -1.6(5) . . . . ?
C16 C17 C18 O3 -179.1(3) . . . . ?
C16 C17 C18 C19 1.0(5) . . . . ?
O3 C18 C19 C20 -179.4(3) . . . . ?
C17 C18 C19 C20 0.5(5) . . . . ?
O3 C18 C19 C21 -0.2(5) . . . . ?
C17 C18 C19 C21 179.7(3) . . . . ?
C16 C15 C20 C19 0.8(5) . . . . ?
C14 C15 C20 C19 -178.5(3) . . . . ?
C18 C19 C20 C15 -1.4(5) . . . . ?
C21 C19 C20 C15 179.3(3) . . . . ?
C20 C19 C21 N2 -177.7(3) . . . . ?
C18 C19 C21 N2 3.1(5) . . . . ?
C27 C22 C23 O4 -178.3(3) . . . . ?
N2 C22 C23 O4 1.2(4) . . . . ?
C27 C22 C23 C24 0.9(5) . . . . ?
N2 C22 C23 C24 -179.6(3) . . . . ?
O4 C23 C24 C25 178.3(3) . . . . ?
C22 C23 C24 C25 -0.9(5) . . . . ?
C23 C24 C25 C26 0.4(6) . . . . ?
C24 C25 C26 C27 0.3(6) . . . . ?
N2 C22 C27 C26 -179.8(3) . . . . ?
C23 C22 C27 C26 -0.4(6) . . . . ?
C25 C26 C27 C22 -0.3(6) . . . . ?
N3 C28 C29 C30 2.9(9) . . . . ?
C28 C29 C30 C31 -2.5(9) . . . . ?
C29 C30 C31 C32 1.2(8) . . . . ?
C30 C31 C32 N3 -0.2(8) . . . . ?
N4 C33 C34 C36 0.7(8) . . . . ?
C37 C35 C36 C34 1.2(10) . . . . ?
C33 C34 C36 C35 -1.6(9) . . . . ?
C36 C35 C37 N4 0.3(10) . . . . ?
N5 C38 C39 C40 -0.1(7) . . . . ?
C38 C39 C40 C41 -0.8(7) . . . . ?
C39 C40 C41 C42 1.2(7) . . . . ?
C40 C41 C42 N5 -0.8(7) . . . . ?
N6 C43 C44 C45 -1.4(7) . . . . ?
C43 C44 C45 C46 1.2(7) . . . . ?
C44 C45 C46 C47 0.1(8) . . . . ?
C45 C46 C47 N6 -1.5(8) . . . . ?
C8 C7 N1 C6 -177.6(3) . . . . ?
C8 C7 N1 Zn1 8.4(5) . . . . ?
C5 C6 N1 C7 22.1(5) . . . . ?
C1 C6 N1 C7 -160.4(3) . . . . ?
C5 C6 N1 Zn1 -163.2(3) . . . . ?
C1 C6 N1 Zn1 14.3(3) . . . . ?
O2 Zn1 N1 C7 -4.7(3) . . . . ?
O1 Zn1 N1 C7 159.8(3) . . . . ?
N4 Zn1 N1 C7 -102.1(3) . . . . ?
N3 Zn1 N1 C7 83.0(3) . . . . ?
O2 Zn1 N1 C6 -179.2(2) . . . . ?
O1 Zn1 N1 C6 -14.6(2) . . . . ?
N4 Zn1 N1 C6 83.4(2) . . . . ?
N3 Zn1 N1 C6 -91.5(3) . . . . ?
C19 C21 N2 C22 -178.1(3) . . . . ?
C19 C21 N2 Zn2 1.6(5) . . . . ?
C27 C22 N2 C21 -14.6(5) . . . . ?
C23 C22 N2 C21 165.9(3) . . . . ?
C27 C22 N2 Zn2 165.6(3) . . . . ?
C23 C22 N2 Zn2 -13.9(3) . . . . ?
O3 Zn2 N2 C21 -6.0(3) . . . . ?
O4 Zn2 N2 C21 -163.9(3) . . . . ?
N5 Zn2 N2 C21 100.3(3) . . . . ?
N6 Zn2 N2 C21 -89.2(4) . . . . ?
O3 Zn2 N2 C22 173.8(2) . . . . ?
O4 Zn2 N2 C22 15.9(2) . . . . ?
N5 Zn2 N2 C22 -79.9(2) . . . . ?
N6 Zn2 N2 C22 90.5(3) . . . . ?
C29 C28 N3 C32 -1.9(7) . . . . ?
C29 C28 N3 Zn1 176.2(4) . . . . ?
C31 C32 N3 C28 0.5(7) . . . . ?
C31 C32 N3 Zn1 -177.6(4) . . . . ?
O2 Zn1 N3 C28 9.0(4) . . . . ?
O1 Zn1 N3 C28 -152.2(4) . . . . ?
N1 Zn1 N3 C28 -78.6(4) . . . . ?
N4 Zn1 N3 C28 106.2(4) . . . . ?
O2 Zn1 N3 C32 -172.9(3) . . . . ?
O1 Zn1 N3 C32 25.9(3) . . . . ?
N1 Zn1 N3 C32 99.4(4) . . . . ?
N4 Zn1 N3 C32 -75.7(3) . . . . ?
C35 C37 N4 C33 -1.2(8) . . . . ?
C35 C37 N4 Zn1 175.8(5) . . . . ?
C34 C33 N4 C37 0.7(7) . . . . ?
C34 C33 N4 Zn1 -176.3(4) . . . . ?
O2 Zn1 N4 C37 -166.7(4) . . . . ?
O1 Zn1 N4 C37 8.9(4) . . . . ?
N1 Zn1 N4 C37 -74.7(4) . . . . ?
N3 Zn1 N4 C37 102.3(4) . . . . ?
O2 Zn1 N4 C33 10.1(3) . . . . ?
O1 Zn1 N4 C33 -174.3(3) . . . . ?
N1 Zn1 N4 C33 102.1(3) . . . . ?
N3 Zn1 N4 C33 -80.9(3) . . . . ?
C39 C38 N5 C42 0.6(6) . . . . ?
C39 C38 N5 Zn2 -176.0(3) . . . . ?
C41 C42 N5 C38 -0.1(6) . . . . ?
C41 C42 N5 Zn2 176.6(3) . . . . ?
O3 Zn2 N5 C38 -24.6(3) . . . . ?
O4 Zn2 N5 C38 159.6(3) . . . . ?
N2 Zn2 N5 C38 -117.8(3) . . . . ?
N6 Zn2 N5 C38 65.8(3) . . . . ?
O3 Zn2 N5 C42 158.9(3) . . . . ?
O4 Zn2 N5 C42 -16.9(3) . . . . ?
N2 Zn2 N5 C42 65.7(3) . . . . ?
N6 Zn2 N5 C42 -110.7(3) . . . . ?
C46 C47 N6 C43 1.4(7) . . . . ?
C46 C47 N6 Zn2 175.5(4) . . . . ?
C44 C43 N6 C47 0.1(6) . . . . ?
C44 C43 N6 Zn2 -174.2(3) . . . . ?
O3 Zn2 N6 C47 -6.8(3) . . . . ?
O4 Zn2 N6 C47 148.7(3) . . . . ?
N2 Zn2 N6 C47 76.4(5) . . . . ?
N5 Zn2 N6 C47 -112.7(3) . . . . ?
O3 Zn2 N6 C43 167.2(3) . . . . ?
O4 Zn2 N6 C43 -37.3(3) . . . . ?
N2 Zn2 N6 C43 -109.6(4) . . . . ?
N5 Zn2 N6 C43 61.2(3) . . . . ?
C52 N7 C48 C49 0.0 . . . . ?
N7 C48 C49 C50 0.0 . . . . ?
C48 C49 C50 C51 0.0 . . . . ?
C49 C50 C51 C52 0.0 . . . . ?
C50 C51 C52 N7 0.0 . . . . ?
C48 N7 C52 C51 0.0 . . . . ?
C2 C1 O1 Zn1 170.3(3) . . . . ?
C6 C1 O1 Zn1 -8.9(4) . . . . ?
O2 Zn1 O1 C1 68.8(4) . . . . ?
N1 Zn1 O1 C1 12.8(2) . . . . ?
N4 Zn1 O1 C1 -97.5(2) . . . . ?
N3 Zn1 O1 C1 158.5(2) . . . . ?
C10 C9 O2 Zn1 -175.1(2) . . . . ?
C8 C9 O2 Zn1 5.2(5) . . . . ?
O1 Zn1 O2 C9 -56.8(5) . . . . ?
N1 Zn1 O2 C9 -2.0(3) . . . . ?
N4 Zn1 O2 C9 109.8(3) . . . . ?
N3 Zn1 O2 C9 -146.6(3) . . . . ?
C17 C18 O3 Zn2 172.5(3) . . . . ?
C19 C18 O3 Zn2 -7.6(5) . . . . ?
O4 Zn2 O3 C18 72.3(4) . . . . ?
N2 Zn2 O3 C18 9.0(3) . . . . ?
N5 Zn2 O3 C18 -97.5(3) . . . . ?
N6 Zn2 O3 C18 166.8(3) . . . . ?
C24 C23 O4 Zn2 -166.3(3) . . . . ?
C22 C23 O4 Zn2 12.9(4) . . . . ?
O3 Zn2 O4 C23 -80.5(3) . . . . ?
N2 Zn2 O4 C23 -15.6(2) . . . . ?
N5 Zn2 O4 C23 89.6(2) . . . . ?
N6 Zn2 O4 C23 -174.1(2) . . . . ?

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
O5 H5A O1 0.82 2.17 2.989(6) 179.4 .
O5 H5B N7 0.82 2.20 3.022(7) 179.1 .

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.97
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.069
####################################################################### 
# 
# 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_e:\130123a\work\mo_130123a_0m
_database_code_depnum_ccdc_archive 'CCDC 975560'
_audit_update_record             
;
2015-05-07 deposited with the CCDC.
2015-06-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H38 N6 O4 Zn2'
_chemical_formula_weight         869.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P1

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

_cell_length_a                   9.4564(13)
_cell_length_b                   10.0300(14)
_cell_length_c                   11.8005(16)
_cell_angle_alpha                112.481(2)
_cell_angle_beta                 101.031(2)
_cell_angle_gamma                94.373(2)
_cell_volume                     1001.2(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5457
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      26.88

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             448
_exptl_absorpt_coefficient_mu    1.251
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.8543
_exptl_absorpt_correction_T_max  0.8851
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7972
_diffrn_reflns_av_R_equivalents  0.0166
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         26.88
_reflns_number_total             4206
_reflns_number_gt                3772
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0902P)²+0.1825P] 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         4206
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.1319
_refine_ls_wR_factor_gt          0.1132
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_restrained_S_all      1.128
_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 0.06504(3) 0.56862(3) 0.41460(2) 0.03631(13) Uani 1 1 d . . .
C1 C -0.1988(3) 0.1812(3) 0.3434(2) 0.0370(5) Uani 1 1 d . . .
C2 C -0.1687(2) 0.3002(3) 0.3109(2) 0.0350(5) Uani 1 1 d . . .
C3 C -0.2040(3) 0.2782(3) 0.1848(2) 0.0428(5) Uani 1 1 d . . .
H3 H -0.1806 0.3546 0.1619 0.051 Uiso 1 1 calc R . .
C4 C -0.2741(3) 0.1427(3) 0.0925(2) 0.0491(6) Uani 1 1 d . . .
H4 H -0.2969 0.1285 0.0081 0.059 Uiso 1 1 calc R . .
C5 C -0.3102(3) 0.0287(3) 0.1259(3) 0.0522(7) Uani 1 1 d . . .
H5 H -0.3600 -0.0610 0.0642 0.063 Uiso 1 1 calc R . .
C6 C -0.2725(3) 0.0479(3) 0.2504(3) 0.0493(6) Uani 1 1 d . . .
H6 H -0.2966 -0.0292 0.2722 0.059 Uiso 1 1 calc R . .
C7 C -0.1450(3) 0.1122(3) 0.5157(2) 0.0424(5) Uani 1 1 d . . .
H7 H -0.1799 0.0167 0.4565 0.051 Uiso 1 1 calc R . .
C8 C -0.0940(3) 0.1325(3) 0.6458(2) 0.0413(5) Uani 1 1 d . . .
C9 C -0.0237(3) 0.2670(3) 0.7467(2) 0.0399(5) Uani 1 1 d . . .
C10 C 0.0140(3) 0.2667(4) 0.8689(3) 0.0501(6) Uani 1 1 d . . .
H10 H 0.0596 0.3532 0.9375 0.060 Uiso 1 1 calc R . .
C11 C -0.0151(3) 0.1423(4) 0.8885(3) 0.0570(8) Uani 1 1 d . . .
H11 H 0.0106 0.1464 0.9700 0.068 Uiso 1 1 calc R . .
C12 C -0.0821(4) 0.0105(4) 0.7893(3) 0.0609(8) Uani 1 1 d . . .
H12 H -0.1007 -0.0736 0.8033 0.073 Uiso 1 1 calc R . .
C13 C -0.1200(4) 0.0074(4) 0.6710(3) 0.0545(7) Uani 1 1 d . . .
H13 H -0.1649 -0.0807 0.6041 0.065 Uiso 1 1 calc R . .
C14 C 0.3069(4) 0.3895(4) 0.4090(3) 0.0573(8) Uani 1 1 d . . .
H14 H 0.2994 0.4065 0.4906 0.069 Uiso 1 1 calc R . .
C15 C 0.4103(4) 0.3082(5) 0.3607(4) 0.0743(11) Uani 1 1 d . . .
H15 H 0.4719 0.2724 0.4097 0.089 Uiso 1 1 calc R . .
C16 C 0.4201(4) 0.2817(4) 0.2416(4) 0.0660(9) Uani 1 1 d . . .
H16 H 0.4886 0.2273 0.2074 0.079 Uiso 1 1 calc R . .
C17 C 0.3281(5) 0.3359(4) 0.1720(3) 0.0714(10) Uani 1 1 d . . .
H17 H 0.3324 0.3180 0.0894 0.086 Uiso 1 1 calc R . .
C18 C 0.2292(4) 0.4172(4) 0.2253(3) 0.0573(8) Uani 1 1 d . . .
H18 H 0.1677 0.4547 0.1777 0.069 Uiso 1 1 calc R . .
C20 C 0.5945(4) 0.2361(5) 0.7876(4) 0.0786(11) Uani 1 1 d . . .
H20 H 0.6820 0.2065 0.8115 0.094 Uiso 1 1 calc R . .
C19 C 0.5359(5) 0.2079(6) 0.6650(4) 0.0934(15) Uani 1 1 d . . .
H19 H 0.5850 0.1562 0.6053 0.112 Uiso 1 1 calc R . .
N3 N 0.4134(4) 0.2489(5) 0.6246(3) 0.0952(12) Uani 1 1 d . . .
C23 C 0.3470(4) 0.3217(5) 0.7107(4) 0.0783(11) Uani 1 1 d . . .
H23 H 0.2617 0.3538 0.6850 0.094 Uiso 1 1 calc R . .
C22 C 0.3948(5) 0.3530(4) 0.8345(4) 0.0768(10) Uani 1 1 d . . .
H22 H 0.3427 0.4039 0.8920 0.092 Uiso 1 1 calc R . .
N1 N -0.1467(2) 0.2138(2) 0.47372(19) 0.0380(4) Uani 1 1 d . . .
N2 N 0.2181(2) 0.4442(2) 0.34221(19) 0.0390(4) Uani 1 1 d . . .
C21 C 0.5209(5) 0.3092(5) 0.8746(4) 0.0764(10) Uani 1 1 d . . .
H21 H 0.5558 0.3288 0.9596 0.092 Uiso 1 1 calc R . .
O1 O -0.1081(2) 0.4313(2) 0.40305(16) 0.0422(4) Uani 1 1 d . . .
O2 O 0.0094(2) 0.3879(2) 0.73401(18) 0.0487(4) 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 O2 1.9798(19) 2_566 ?
Zn1 O1 2.0059(18) . ?
Zn1 N1 2.061(2) 2_566 ?
Zn1 N2 2.077(2) . ?
Zn1 O1 2.1116(18) 2_566 ?
C1 C6 1.386(4) . ?
C1 C2 1.412(3) . ?
C1 N1 1.419(3) . ?
C2 O1 1.339(3) . ?
C2 C3 1.386(3) . ?
C3 C4 1.388(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.384(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.376(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 N1 1.292(3) . ?
C7 C8 1.447(4) . ?
C7 H7 0.9300 . ?
C8 C13 1.411(4) . ?
C8 C9 1.418(4) . ?
C9 O2 1.300(3) . ?
C9 C10 1.420(3) . ?
C10 C11 1.371(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.387(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.361(4) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 N2 1.332(4) . ?
C14 C15 1.387(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.350(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.368(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.373(5) . ?
C17 H17 0.9300 . ?
C18 N2 1.327(3) . ?
C18 H18 0.9300 . ?
C20 C19 1.355(6) . ?
C20 C21 1.360(6) . ?
C20 H20 0.9300 . ?
C19 N3 1.323(6) . ?
C19 H19 0.9300 . ?
N3 C23 1.307(6) . ?
C23 C22 1.346(6) . ?
C23 H23 0.9300 . ?
C22 C21 1.365(6) . ?
C22 H22 0.9300 . ?
N1 Zn1 2.061(2) 2_566 ?
C21 H21 0.9300 . ?
O1 Zn1 2.1116(18) 2_566 ?
O2 Zn1 1.9798(19) 2_566 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zn1 O1 100.11(8) 2_566 . ?
O2 Zn1 N1 91.85(8) 2_566 2_566 ?
O1 Zn1 N1 133.68(8) . 2_566 ?
O2 Zn1 N2 97.03(9) 2_566 . ?
O1 Zn1 N2 107.92(8) . . ?
N1 Zn1 N2 114.79(8) 2_566 . ?
O2 Zn1 O1 163.31(9) 2_566 2_566 ?
O1 Zn1 O1 77.73(8) . 2_566 ?
N1 Zn1 O1 78.50(7) 2_566 2_566 ?
N2 Zn1 O1 99.38(8) . 2_566 ?
C6 C1 C2 119.6(2) . . ?
C6 C1 N1 126.5(2) . . ?
C2 C1 N1 113.9(2) . . ?
O1 C2 C3 122.0(2) . . ?
O1 C2 C1 118.9(2) . . ?
C3 C2 C1 119.1(2) . . ?
C2 C3 C4 120.3(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 120.2(2) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C6 C5 C4 120.1(3) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C1 120.6(3) . . ?
C5 C6 H6 119.7 . . ?
C1 C6 H6 119.7 . . ?
N1 C7 C8 126.3(2) . . ?
N1 C7 H7 116.9 . . ?
C8 C7 H7 116.9 . . ?
C13 C8 C9 119.3(2) . . ?
C13 C8 C7 115.8(3) . . ?
C9 C8 C7 124.9(2) . . ?
O2 C9 C8 124.5(2) . . ?
O2 C9 C10 118.7(3) . . ?
C8 C9 C10 116.8(2) . . ?
C11 C10 C9 121.7(3) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C10 C11 C12 121.4(3) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C13 C12 C11 118.3(3) . . ?
C13 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
C12 C13 C8 122.6(3) . . ?
C12 C13 H13 118.7 . . ?
C8 C13 H13 118.7 . . ?
N2 C14 C15 122.2(3) . . ?
N2 C14 H14 118.9 . . ?
C15 C14 H14 118.9 . . ?
C16 C15 C14 119.1(3) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C15 C16 C17 119.1(3) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C16 C17 C18 119.2(3) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
N2 C18 C17 122.5(3) . . ?
N2 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
C19 C20 C21 117.8(4) . . ?
C19 C20 H20 121.1 . . ?
C21 C20 H20 121.1 . . ?
N3 C19 C20 124.4(4) . . ?
N3 C19 H19 117.8 . . ?
C20 C19 H19 117.8 . . ?
C23 N3 C19 116.4(4) . . ?
N3 C23 C22 123.8(4) . . ?
N3 C23 H23 118.1 . . ?
C22 C23 H23 118.1 . . ?
C23 C22 C21 119.1(4) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C7 N1 C1 121.5(2) . . ?
C7 N1 Zn1 123.73(18) . 2_566 ?
C1 N1 Zn1 114.65(16) . 2_566 ?
C18 N2 C14 118.0(2) . . ?
C18 N2 Zn1 119.60(19) . . ?
C14 N2 Zn1 122.42(18) . . ?
C20 C21 C22 118.5(4) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 H21 120.7 . . ?
C2 O1 Zn1 128.61(15) . . ?
C2 O1 Zn1 113.60(15) . 2_566 ?
Zn1 O1 Zn1 102.27(8) . 2_566 ?
C9 O2 Zn1 126.97(17) . 2_566 ?

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
C6 C1 C2 O1 174.7(2) . . . . ?
N1 C1 C2 O1 -5.7(3) . . . . ?
C6 C1 C2 C3 -4.7(4) . . . . ?
N1 C1 C2 C3 174.9(2) . . . . ?
O1 C2 C3 C4 -176.4(2) . . . . ?
C1 C2 C3 C4 2.9(4) . . . . ?
C2 C3 C4 C5 0.4(4) . . . . ?
C3 C4 C5 C6 -2.1(4) . . . . ?
C4 C5 C6 C1 0.3(5) . . . . ?
C2 C1 C6 C5 3.1(4) . . . . ?
N1 C1 C6 C5 -176.4(3) . . . . ?
N1 C7 C8 C13 172.2(3) . . . . ?
N1 C7 C8 C9 -6.7(4) . . . . ?
C13 C8 C9 O2 178.0(2) . . . . ?
C7 C8 C9 O2 -3.1(4) . . . . ?
C13 C8 C9 C10 -1.1(4) . . . . ?
C7 C8 C9 C10 177.8(2) . . . . ?
O2 C9 C10 C11 -178.7(3) . . . . ?
C8 C9 C10 C11 0.5(4) . . . . ?
C9 C10 C11 C12 0.4(5) . . . . ?
C10 C11 C12 C13 -0.6(5) . . . . ?
C11 C12 C13 C8 -0.1(5) . . . . ?
C9 C8 C13 C12 1.0(4) . . . . ?
C7 C8 C13 C12 -178.1(3) . . . . ?
N2 C14 C15 C16 -0.9(6) . . . . ?
C14 C15 C16 C17 0.1(6) . . . . ?
C15 C16 C17 C18 0.7(6) . . . . ?
C16 C17 C18 N2 -0.7(6) . . . . ?
C21 C20 C19 N3 1.3(8) . . . . ?
C20 C19 N3 C23 0.2(9) . . . . ?
C19 N3 C23 C22 -1.4(7) . . . . ?
N3 C23 C22 C21 1.0(7) . . . . ?
C8 C7 N1 C1 179.7(2) . . . . ?
C8 C7 N1 Zn1 3.3(4) . . . 2_566 ?
C6 C1 N1 C7 10.4(4) . . . . ?
C2 C1 N1 C7 -169.1(2) . . . . ?
C6 C1 N1 Zn1 -172.8(2) . . . 2_566 ?
C2 C1 N1 Zn1 7.6(3) . . . 2_566 ?
C17 C18 N2 C14 -0.1(5) . . . . ?
C17 C18 N2 Zn1 179.9(3) . . . . ?
C15 C14 N2 C18 0.9(5) . . . . ?
C15 C14 N2 Zn1 -179.1(3) . . . . ?
O2 Zn1 N2 C18 -2.6(2) 2_566 . . . ?
O1 Zn1 N2 C18 100.4(2) . . . . ?
N1 Zn1 N2 C18 -97.9(2) 2_566 . . . ?
O1 Zn1 N2 C18 -179.5(2) 2_566 . . . ?
O2 Zn1 N2 C14 177.4(2) 2_566 . . . ?
O1 Zn1 N2 C14 -79.6(2) . . . . ?
N1 Zn1 N2 C14 82.1(3) 2_566 . . . ?
O1 Zn1 N2 C14 0.5(3) 2_566 . . . ?
C19 C20 C21 C22 -1.6(7) . . . . ?
C23 C22 C21 C20 0.5(6) . . . . ?
C3 C2 O1 Zn1 -49.4(3) . . . . ?
C1 C2 O1 Zn1 131.31(19) . . . . ?
C3 C2 O1 Zn1 -179.57(18) . . . 2_566 ?
C1 C2 O1 Zn1 1.1(3) . . . 2_566 ?
O2 Zn1 O1 C2 62.6(2) 2_566 . . . ?
N1 Zn1 O1 C2 165.07(18) 2_566 . . . ?
N2 Zn1 O1 C2 -38.3(2) . . . . ?
O1 Zn1 O1 C2 -134.3(2) 2_566 . . . ?
O2 Zn1 O1 Zn1 -163.12(9) 2_566 . . 2_566 ?
N1 Zn1 O1 Zn1 -60.66(13) 2_566 . . 2_566 ?
N2 Zn1 O1 Zn1 96.02(9) . . . 2_566 ?
O1 Zn1 O1 Zn1 0.0 2_566 . . 2_566 ?
C8 C9 O2 Zn1 14.9(4) . . . 2_566 ?
C10 C9 O2 Zn1 -166.00(19) . . . 2_566 ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        26.88
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.113
