# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1063484'
_audit_update_record             
;
2015-06-30 deposited with the CCDC.
2015-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H16 N4 O5 Zn'
_chemical_formula_sum            'C16 H16 N4 O5 Zn'
_chemical_formula_weight         409.70

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   'P 21/c'

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

_cell_length_a                   14.521(3)
_cell_length_b                   7.7378(15)
_cell_length_c                   15.997(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.40(3)
_cell_angle_gamma                90.00
_cell_volume                     1724.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             840
_exptl_absorpt_coefficient_mu    1.460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5927
_exptl_absorpt_correction_T_max  0.9439
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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 APEX2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14058
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.64
_diffrn_reflns_theta_max         27.10
_reflns_number_total             3795
_reflns_number_gt                3122
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_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)+(0.0289P)²+5.7765P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3795
_refine_ls_number_parameters     287
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.1034
_refine_ls_wR_factor_gt          0.0988
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.078
_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
C1 C 0.1133(2) 0.3363(4) 0.14228(18) 0.0124(6) Uani 1 1 d . . .
C2 C 0.1336(2) 0.7211(4) -0.10154(19) 0.0128(6) Uani 1 1 d . . .
C3 C 0.1054(2) 0.3603(4) 0.04640(18) 0.0110(6) Uani 1 1 d . . .
C4 C 0.1261(2) 0.5197(4) 0.01698(18) 0.0119(6) Uani 1 1 d . . .
H4 H 0.1483 0.6114 0.0571 0.014 Uiso 1 1 calc R . .
C5 C 0.1142(2) 0.5454(4) -0.07192(18) 0.0110(6) Uani 1 1 d . . .
C6 C 0.0822(2) 0.4109(4) -0.12989(18) 0.0123(6) Uani 1 1 d . . .
H6 H 0.0758 0.4271 -0.1901 0.015 Uiso 1 1 calc R . .
C7 C 0.0594(2) 0.2524(4) -0.10029(18) 0.0113(6) Uani 1 1 d . . .
C8 C 0.0718(2) 0.2252(4) -0.01203(18) 0.0115(6) Uani 1 1 d . . .
H8 H 0.0575 0.1159 0.0084 0.014 Uiso 1 1 calc R . .
C9 C 0.3091(4) 0.2725(8) 0.3348(4) 0.0164(13) Uiso 0.50 1 d PD A 1
H9 H 0.2896 0.2744 0.2729 0.020 Uiso 0.50 1 calc PR A 1
C10 C 0.3819(5) 0.1626(8) 0.3764(4) 0.0190(14) Uiso 0.50 1 d PD A 1
H10 H 0.4123 0.0901 0.3443 0.023 Uiso 0.50 1 calc PR A 1
C11 C 0.4097(10) 0.1611(17) 0.4674(10) 0.026(4) Uiso 0.50 1 d PD A 1
C12 C 0.3645(5) 0.2683(10) 0.5115(5) 0.0283(19) Uani 0.50 1 d PD A 1
H12 H 0.3830 0.2699 0.5734 0.034 Uiso 0.50 1 calc PR A 1
C13 C 0.2915(6) 0.3745(10) 0.4641(5) 0.0211(17) Uani 0.50 1 d PD A 1
H13 H 0.2600 0.4475 0.4951 0.025 Uiso 0.50 1 calc PR A 1
C9' C 0.2830(5) 0.2208(9) 0.3445(4) 0.0193(14) Uiso 0.50 1 d PD B 2
H9' H 0.2410 0.1828 0.2907 0.023 Uiso 0.50 1 calc PR B 2
C10' C 0.3586(5) 0.1144(10) 0.3870(4) 0.0231(15) Uiso 0.50 1 d PD B 2
H10' H 0.3688 0.0056 0.3636 0.028 Uiso 0.50 1 calc PR B 2
C11' C 0.4187(9) 0.1737(17) 0.4654(9) 0.019(3) Uiso 0.50 1 d PD B 2
C12' C 0.4037(6) 0.3297(11) 0.4989(5) 0.032(2) Uani 0.50 1 d PD B 2
H12' H 0.4449 0.3697 0.5527 0.038 Uiso 0.50 1 calc PR B 2
C13' C 0.3265(6) 0.4288(12) 0.4522(5) 0.0272(19) Uani 0.50 1 d PD B 2
H13' H 0.3150 0.5381 0.4744 0.033 Uiso 0.50 1 calc PR B 2
N1 N 0.02763(19) 0.1146(3) -0.16283(15) 0.0123(5) Uani 1 1 d . . .
H1A H -0.0129 0.1586 -0.2133 0.015 Uiso 1 1 calc R . .
H1B H -0.0059 0.0340 -0.1408 0.015 Uiso 1 1 calc R . .
N2 N 0.2634(11) 0.3794(19) 0.3785(11) 0.018(6) Uiso 0.50 1 d PD A 1
N3 N 0.4847(6) 0.0529(11) 0.5199(6) 0.024(2) Uiso 0.50 1 d PD . 1
N2' N 0.2669(11) 0.3722(19) 0.3752(10) 0.015(6) Uiso 0.50 1 d PD B 2
N3' N 0.5004(6) 0.0790(11) 0.5178(5) 0.021(2) Uiso 0.50 1 d PD . 2
O1 O 0.14381(16) 0.4698(3) 0.18959(13) 0.0146(5) Uani 1 1 d . A .
O2 O 0.09187(17) 0.1970(3) 0.16932(13) 0.0172(5) Uani 1 1 d . . .
O4 O 0.15426(17) 0.8421(3) -0.04917(13) 0.0190(5) Uani 1 1 d . . .
O3 O 0.12664(16) 0.7429(3) -0.18349(13) 0.0144(5) Uani 1 1 d . . .
Zn1 Zn 0.14305(3) 0.50231(5) 0.30977(2) 0.01266(11) Uani 1 1 d . . .
O5 O 0.4476(6) 0.6111(10) 0.2995(5) 0.071(2) Uani 0.55 1 d P C 3
N4 N 0.3412(6) 0.7783(11) 0.2002(5) 0.0368(17) Uani 0.55 1 d P C 3
C14 C 0.3848(7) 0.7484(14) 0.1316(6) 0.055(2) Uani 0.55 1 d P C 3
H14A H 0.3498 0.8131 0.0796 0.083 Uiso 0.55 1 calc PR C 3
H14B H 0.3825 0.6247 0.1180 0.083 Uiso 0.55 1 calc PR C 3
H14C H 0.4517 0.7870 0.1502 0.083 Uiso 0.55 1 calc PR C 3
C15 C 0.2592(6) 0.9034(11) 0.1820(6) 0.0382(19) Uani 0.55 1 d P C 3
H15A H 0.2445 0.9429 0.1215 0.057 Uiso 0.55 1 calc PR C 3
H15B H 0.2768 1.0027 0.2213 0.057 Uiso 0.55 1 calc PR C 3
H15C H 0.2027 0.8463 0.1913 0.057 Uiso 0.55 1 calc PR C 3
C16 C 0.3759(7) 0.7079(12) 0.2789(5) 0.048(2) Uani 0.55 1 d P C 3
H16 H 0.3442 0.7329 0.3219 0.057 Uiso 0.55 1 calc PR C 3
O5' O 0.5413(5) 0.6606(12) 0.2869(4) 0.052(2) Uani 0.45 1 d P D 4
N4' N 0.3893(7) 0.7143(16) 0.2026(6) 0.044(2) Uani 0.45 1 d P D 4
C14' C 0.3082(11) 0.846(2) 0.1741(8) 0.055(2) Uani 0.45 1 d P D 4
H14D H 0.3303 0.9582 0.2002 0.083 Uiso 0.45 1 calc PR D 4
H14E H 0.2532 0.8072 0.1933 0.083 Uiso 0.45 1 calc PR D 4
H14F H 0.2891 0.8559 0.1105 0.083 Uiso 0.45 1 calc PR D 4
C15' C 0.3690(9) 0.5342(17) 0.1750(8) 0.060(3) Uani 0.45 1 d P D 4
H15D H 0.3024 0.5244 0.1387 0.089 Uiso 0.45 1 calc PR D 4
H15E H 0.3784 0.4603 0.2265 0.089 Uiso 0.45 1 calc PR D 4
H15F H 0.4125 0.4977 0.1414 0.089 Uiso 0.45 1 calc PR D 4
C16' C 0.4744(8) 0.7567(17) 0.2563(6) 0.045(3) Uani 0.45 1 d P D 4
H16' H 0.4836 0.8750 0.2724 0.054 Uiso 0.45 1 calc PR D 4


_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
C1 O2 1.234(4) . ?
C1 O1 1.283(4) . ?
C1 C3 1.517(4) . ?
C2 O4 1.235(4) . ?
C2 O3 1.297(3) . ?
C2 C5 1.493(4) . ?
C2 Zn1 2.593(3) 4_575 ?
C3 C4 1.383(4) . ?
C3 C8 1.396(4) . ?
C4 C5 1.398(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(4) . ?
C6 C7 1.388(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.388(4) . ?
C7 N1 1.446(4) . ?
C8 H8 0.9500 . ?
C9 N2 1.369(18) . ?
C9 C10 1.372(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.398(17) . ?
C10 H10 0.9500 . ?
C11 C12 1.370(19) . ?
C11 N3 1.44(2) . ?
C12 C13 1.386(12) . ?
C12 H12 0.9500 . ?
C13 N2 1.31(2) . ?
C13 H13 0.9500 . ?
C9' N2' 1.317(18) . ?
C9' C10' 1.388(10) . ?
C9' H9' 0.9500 . ?
C10' C11' 1.388(16) . ?
C10' H10' 0.9500 . ?
C11' C12' 1.363(17) . ?
C11' N3' 1.444(18) . ?
C12' C13' 1.389(12) . ?
C12' H12' 0.9500 . ?
C13' N2' 1.362(18) . ?
C13' H13' 0.9500 . ?
N1 Zn1 2.058(3) 4_565 ?
N1 H1A 0.9200 . ?
N1 H1B 0.9200 . ?
N2 Zn1 2.02(2) . ?
N3 N3 1.196(17) 3_656 ?
N2' Zn1 2.07(2) . ?
N3' N3' 1.348(17) 3_656 ?
O1 Zn1 1.942(2) . ?
O3 Zn1 1.993(2) 4_575 ?
Zn1 O3 1.993(2) 4_576 ?
Zn1 N1 2.058(3) 4_566 ?
Zn1 C2 2.593(3) 4_576 ?
O5 C16 1.249(11) . ?
N4 C16 1.333(12) . ?
N4 C14 1.432(11) . ?
N4 C15 1.498(11) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 0.9500 . ?
O5' C16' 1.212(13) . ?
N4' C16' 1.331(13) . ?
N4' C15' 1.467(16) . ?
N4' C14' 1.524(17) . ?
C14' H14D 0.9800 . ?
C14' H14E 0.9800 . ?
C14' H14F 0.9800 . ?
C15' H15D 0.9800 . ?
C15' H15E 0.9800 . ?
C15' H15F 0.9800 . ?
C16' H16' 0.9500 . ?

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 C1 O1 125.1(3) . . ?
O2 C1 C3 120.5(3) . . ?
O1 C1 C3 114.4(3) . . ?
O4 C2 O3 121.4(3) . . ?
O4 C2 C5 120.4(3) . . ?
O3 C2 C5 118.1(3) . . ?
O4 C2 Zn1 72.87(17) . 4_575 ?
O3 C2 Zn1 48.76(14) . 4_575 ?
C5 C2 Zn1 165.8(2) . 4_575 ?
C4 C3 C8 120.6(3) . . ?
C4 C3 C1 119.4(3) . . ?
C8 C3 C1 119.9(3) . . ?
C3 C4 C5 119.8(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 119.8(3) . . ?
C6 C5 C2 122.0(3) . . ?
C4 C5 C2 118.2(3) . . ?
C5 C6 C7 120.2(3) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C6 C7 C8 120.4(3) . . ?
C6 C7 N1 118.4(2) . . ?
C8 C7 N1 121.1(3) . . ?
C7 C8 C3 119.2(3) . . ?
C7 C8 H8 120.4 . . ?
C3 C8 H8 120.4 . . ?
N2 C9 C10 123.1(10) . . ?
N2 C9 H9 118.5 . . ?
C10 C9 H9 118.5 . . ?
C9 C10 C11 117.8(9) . . ?
C9 C10 H10 121.1 . . ?
C11 C10 H10 121.1 . . ?
C12 C11 C10 119.5(13) . . ?
C12 C11 N3 116.4(12) . . ?
C10 C11 N3 124.1(13) . . ?
C11 C12 C13 118.7(10) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
N2 C13 C12 123.5(11) . . ?
N2 C13 H13 118.2 . . ?
C12 C13 H13 118.2 . . ?
N2' C9' C10' 122.9(10) . . ?
N2' C9' H9' 118.5 . . ?
C10' C9' H9' 118.5 . . ?
C9' C10' C11' 117.1(9) . . ?
C9' C10' H10' 121.5 . . ?
C11' C10' H10' 121.5 . . ?
C12' C11' C10' 121.3(12) . . ?
C12' C11' N3' 114.7(11) . . ?
C10' C11' N3' 124.1(12) . . ?
C11' C12' C13' 118.1(10) . . ?
C11' C12' H12' 120.9 . . ?
C13' C12' H12' 120.9 . . ?
N2' C13' C12' 121.3(11) . . ?
N2' C13' H13' 119.4 . . ?
C12' C13' H13' 119.4 . . ?
C7 N1 Zn1 110.61(19) . 4_565 ?
C7 N1 H1A 109.5 . . ?
Zn1 N1 H1A 109.5 4_565 . ?
C7 N1 H1B 109.5 . . ?
Zn1 N1 H1B 109.5 4_565 . ?
H1A N1 H1B 108.1 . . ?
C13 N2 C9 117.5(16) . . ?
C13 N2 Zn1 123.1(12) . . ?
C9 N2 Zn1 118.5(11) . . ?
N3 N3 C11 114.9(12) 3_656 . ?
C9' N2' C13' 119.3(15) . . ?
C9' N2' Zn1 117.7(10) . . ?
C13' N2' Zn1 122.8(11) . . ?
N3' N3' C11' 107.9(10) 3_656 . ?
C1 O1 Zn1 126.20(19) . . ?
C2 O3 Zn1 101.94(18) . 4_575 ?
O1 Zn1 O3 102.47(8) . 4_576 ?
O1 Zn1 N2 103.4(5) . . ?
O3 Zn1 N2 122.3(3) 4_576 . ?
O1 Zn1 N1 112.75(10) . 4_566 ?
O3 Zn1 N1 107.84(10) 4_576 4_566 ?
N2 Zn1 N1 108.0(2) . 4_566 ?
O1 Zn1 N2' 101.0(4) . . ?
O3 Zn1 N2' 123.6(3) 4_576 . ?
N2 Zn1 N2' 2.4(8) . . ?
N1 Zn1 N2' 108.80(17) 4_566 . ?
O1 Zn1 C2 131.65(9) . 4_576 ?
O3 Zn1 C2 29.30(9) 4_576 4_576 ?
N2 Zn1 C2 105.2(4) . 4_576 ?
N1 Zn1 C2 94.25(10) 4_566 4_576 ?
N2' Zn1 C2 107.3(4) . 4_576 ?
C16 N4 C14 121.8(9) . . ?
C16 N4 C15 121.0(7) . . ?
C14 N4 C15 117.0(8) . . ?
N4 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N4 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O5 C16 N4 124.0(9) . . ?
O5 C16 H16 118.0 . . ?
N4 C16 H16 118.0 . . ?
C16' N4' C15' 120.0(12) . . ?
C16' N4' C14' 121.8(12) . . ?
C15' N4' C14' 118.1(10) . . ?
N4' C14' H14D 109.5 . . ?
N4' C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
N4' C14' H14F 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
N4' C15' H15D 109.5 . . ?
N4' C15' H15E 109.5 . . ?
H15D C15' H15E 109.5 . . ?
N4' C15' H15F 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
O5' C16' N4' 127.0(12) . . ?
O5' C16' H16' 116.5 . . ?
N4' C16' H16' 116.5 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.10
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.909
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.088
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1063485'
_audit_update_record             
;
2015-06-30 deposited with the CCDC.
2015-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41.50 H44.50 N9.50 O12.50 Zn2'
_chemical_formula_weight         1007.11

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)/n

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

_cell_length_a                   16.0364(6)
_cell_length_b                   7.6528(3)
_cell_length_c                   35.3947(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.7638(13)
_cell_angle_gamma                90.00
_cell_volume                     4280.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    26278
_cell_measurement_theta_min      1.17
_cell_measurement_theta_max      25.00

_exptl_crystal_description       plate
_exptl_crystal_colour            light-yellow
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2080
_exptl_absorpt_coefficient_mu    1.198
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.739
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26278
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         1.17
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7506
_reflns_number_gt                5022
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'NONIUS COLLECT'
_computing_cell_refinement       DENZO-SMN
_computing_data_reduction        DENZO-SMN
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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. 
 The distance restraints (DFIX; Sheldrick, 2008) are applied to the 
 disordered DMF solvent. To avoid convergence to unreasonable intermolecular
 HPPPH distances, the intermolecular H11APPPH18' shortest contact distances
 were restrained to 2.15%A. The isotropic restraint (ISOR; Sheldrick, 2008)
 were applied for water solvents (O10 and O11). 
;

_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)+(0.1002P)²+5.4639P] 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         7506
_refine_ls_number_parameters     713
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0518
_refine_ls_wR_factor_ref         0.1744
_refine_ls_wR_factor_gt          0.1497
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.004
_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 0.75022(3) 0.24350(6) 0.191341(14) 0.01767(17) Uani 1 1 d . . .
Zn2 Zn 1.25301(3) 0.77084(6) 0.191846(15) 0.01807(17) Uani 1 1 d . . .
O1 O 0.76607(18) 0.4996(4) 0.19732(9) 0.0222(7) Uani 1 1 d . . .
O2 O 0.8836(2) 0.3998(4) 0.18003(9) 0.0293(8) Uani 1 1 d . . .
O3 O 1.13066(19) 0.7863(4) 0.18562(10) 0.0277(8) Uani 1 1 d . . .
O4 O 1.13213(18) 1.0512(4) 0.21239(9) 0.0258(7) Uani 1 1 d . . .
O5 O 0.39343(19) 0.6110(4) 0.19126(9) 0.0259(7) Uani 1 1 d . . .
O6 O 0.26789(18) 0.5128(4) 0.19916(9) 0.0208(7) Uani 1 1 d . . .
O7 O 0.63247(19) 0.2235(4) 0.19747(9) 0.0233(7) Uani 1 1 d . . .
O8 O 0.62998(18) -0.0531(4) 0.21739(9) 0.0243(7) Uani 1 1 d . . .
N1 N 0.8260(2) 1.1265(5) 0.23684(11) 0.0193(8) Uani 1 1 d . . .
H1A H 0.795(3) 1.074(6) 0.2534(13) 0.023 Uiso 1 1 d . . .
H1B H 0.854(3) 1.212(6) 0.2499(13) 0.023 Uiso 1 1 d . . .
N2 N 0.3226(2) -0.1218(5) 0.24039(11) 0.0170(8) Uani 1 1 d . . .
H2A H 0.290(3) -0.090(6) 0.2552(13) 0.020 Uiso 1 1 d . . .
H2B H 0.354(3) -0.210(6) 0.2542(13) 0.020 Uiso 1 1 d . . .
N3 N 0.7152(3) -0.0077(6) -0.00360(11) 0.0399(11) Uani 1 1 d . . .
H3 H 0.7538 0.0633 -0.0029 0.048 Uiso 0.50 1 d PR A .
N4 N 0.6094(3) -0.1595(6) 0.01393(14) 0.0486(13) Uani 1 1 d . . .
H4 H 0.5753 -0.2236 0.0247 0.058 Uiso 0.50 1 d PR A .
N5 N 0.7456(3) 0.1163(5) 0.14044(11) 0.0301(10) Uani 1 1 d . . .
C1 C 0.8822(3) 0.6975(5) 0.19906(12) 0.0180(9) Uani 1 1 d . . .
C2 C 0.8372(3) 0.8313(5) 0.21327(12) 0.0184(9) Uani 1 1 d . . .
H2 H 0.7802 0.8126 0.2163 0.022 Uiso 1 1 calc R . .
C3 C 0.8756(3) 0.9920(5) 0.22297(12) 0.0183(9) Uani 1 1 d . . .
C4 C 0.9577(3) 1.0208(5) 0.21754(12) 0.0189(10) Uani 1 1 d . . .
H4A H 0.9834 1.1313 0.2237 0.023 Uiso 1 1 calc R . .
C5 C 1.0034(3) 0.8874(5) 0.20292(12) 0.0189(10) Uani 1 1 d . . .
C6 C 0.9650(3) 0.7258(5) 0.19417(13) 0.0207(10) Uani 1 1 d . . .
H6 H 0.9959 0.6342 0.1848 0.025 Uiso 1 1 calc R . .
C7 C 0.8430(3) 0.5204(5) 0.19127(12) 0.0206(10) Uani 1 1 d . . .
C8 C 1.0951(3) 0.9160(6) 0.20037(12) 0.0202(10) Uani 1 1 d . . .
C9 C 0.5056(3) 0.1212(5) 0.21329(12) 0.0173(9) Uani 1 1 d . . .
C10 C 0.4588(3) -0.0110(5) 0.22723(12) 0.0193(10) Uani 1 1 d . . .
H10 H 0.4848 -0.1194 0.2352 0.023 Uiso 1 1 calc R . .
C11 C 0.3740(3) 0.0167(5) 0.22933(12) 0.0168(9) Uani 1 1 d . . .
C12 C 0.3364(3) 0.1770(5) 0.21860(12) 0.0185(9) Uani 1 1 d . . .
H12 H 0.2781 0.1950 0.2195 0.022 Uiso 1 1 calc R . .
C13 C 0.3843(3) 0.3109(5) 0.20648(12) 0.0179(9) Uani 1 1 d . . .
C14 C 0.4680(3) 0.2814(5) 0.20328(12) 0.0177(9) Uani 1 1 d . . .
H14 H 0.5000 0.3719 0.1941 0.021 Uiso 1 1 calc R . .
C15 C 0.5964(3) 0.0915(5) 0.20938(12) 0.0186(9) Uani 1 1 d . . .
C16 C 0.3473(3) 0.4895(5) 0.19806(12) 0.0193(10) Uani 1 1 d . . .
C17 C 0.6789(3) -0.0624(6) 0.02564(14) 0.0336(12) Uani 1 1 d . . .
C20 C 0.7857(4) 0.1737(7) 0.11292(15) 0.0431(14) Uani 1 1 d . . .
H20 H 0.8284 0.2599 0.1192 0.052 Uiso 1 1 calc R . .
C21 C 0.7682(3) 0.1142(7) 0.07579(15) 0.0411(14) Uani 1 1 d . . .
H21 H 0.7989 0.1583 0.0572 0.049 Uiso 1 1 calc R . .
C22 C 0.7057(3) -0.0101(6) 0.06558(14) 0.0300(12) Uani 1 1 d . . .
C23 C 0.6680(3) -0.0792(7) 0.09478(14) 0.0352(12) Uani 1 1 d . . .
H23 H 0.6276 -0.1706 0.0896 0.042 Uiso 1 1 calc R . .
C24 C 0.6896(3) -0.0143(7) 0.13117(15) 0.0384(13) Uani 1 1 d . . .
H24 H 0.6637 -0.0639 0.1509 0.046 Uiso 1 1 calc R A .
N6 N 0.7126(8) 0.1189(16) -0.1423(3) 0.0227(13) Uiso 0.50 1 d P . 1
N7 N 0.3627(7) -0.4360(12) -0.0722(3) 0.044(2) Uani 0.50 1 d P A 1
C18 C 0.6519(10) -0.058(2) -0.0348(5) 0.023(3) Uani 0.50 1 d P A 1
C19 C 0.5855(9) -0.1454(18) -0.0214(4) 0.031(3) Uani 0.50 1 d P A 1
C25 C 0.6307(11) 0.1206(18) -0.1353(5) 0.025(4) Uani 0.50 1 d P A 1
H25 H 0.5879 0.1677 -0.1545 0.030 Uiso 0.50 1 calc PR A 1
C26 C 0.6071(9) 0.0577(16) -0.1021(4) 0.028(3) Uani 0.50 1 d P A 1
H26 H 0.5497 0.0579 -0.0985 0.033 Uiso 0.50 1 calc PR A 1
C27 C 0.6713(14) -0.006(3) -0.0744(9) 0.028(4) Uani 0.50 1 d P A 1
C28 C 0.7531(11) -0.013(3) -0.0805(7) 0.028(4) Uani 0.50 1 d P A 1
H28 H 0.7965 -0.0616 -0.0617 0.034 Uiso 0.50 1 calc PR A 1
C29 C 0.7701(13) 0.049(3) -0.1138(9) 0.022(3) Uani 0.50 1 d P A 1
H29 H 0.8272 0.0437 -0.1178 0.027 Uiso 0.50 1 calc PR A 1
C30 C 0.3809(7) -0.3976(14) -0.0355(3) 0.043(3) Uani 0.50 1 d P A 1
H30 H 0.3434 -0.4360 -0.0191 0.051 Uiso 0.50 1 calc PR A 1
C31 C 0.4526(6) -0.3031(13) -0.0196(4) 0.036(3) Uani 0.50 1 d P A 1
H31 H 0.4631 -0.2836 0.0073 0.044 Uiso 0.50 1 calc PR A 1
C32 C 0.5078(9) -0.2382(15) -0.0410(4) 0.034(3) Uani 0.50 1 d P A 1
C33 C 0.4891(7) -0.2758(13) -0.0793(3) 0.034(2) Uani 0.50 1 d P A 1
H33 H 0.5252 -0.2350 -0.0961 0.041 Uiso 0.50 1 calc PR A 1
C34 C 0.4175(7) -0.3737(16) -0.0938(4) 0.043(3) Uani 0.50 1 d P A 1
H34 H 0.4068 -0.3978 -0.1205 0.052 Uiso 0.50 1 calc PR A 1
N6' N 0.7300(7) 0.1083(16) -0.1441(3) 0.0227(13) Uiso 0.50 1 d P . 2
N7' N 0.4436(7) -0.5290(12) -0.1006(3) 0.048(3) Uani 0.50 1 d P A 2
C18' C 0.6831(10) -0.091(2) -0.0378(6) 0.030(4) Uani 0.50 1 d P A 2
C19' C 0.6169(9) -0.1901(18) -0.0287(4) 0.027(3) Uani 0.50 1 d P A 2
C25' C 0.6520(12) 0.0634(18) -0.1387(5) 0.022(3) Uani 0.50 1 d P A 2
H25' H 0.6059 0.0813 -0.1590 0.026 Uiso 0.50 1 calc PR A 2
C26' C 0.6359(9) -0.0074(15) -0.1050(4) 0.025(3) Uani 0.50 1 d P A 2
H26' H 0.5796 -0.0388 -0.1028 0.030 Uiso 0.50 1 calc PR A 2
C27' C 0.7021(14) -0.034(3) -0.0734(9) 0.028(4) Uani 0.50 1 d P A 2
C28' C 0.7841(11) 0.013(3) -0.0805(7) 0.028(4) Uani 0.50 1 d P A 2
H28' H 0.8319 -0.0050 -0.0610 0.034 Uiso 0.50 1 calc PRD A 2
C29' C 0.7952(13) 0.083(3) -0.1152(9) 0.022(3) Uani 0.50 1 d P A 2
H29' H 0.8506 0.1149 -0.1188 0.027 Uiso 0.50 1 calc PR A 2
C30' C 0.4228(10) -0.448(2) -0.0710(5) 0.054(4) Uani 0.50 1 d P A 2
H30' H 0.3685 -0.4709 -0.0648 0.064 Uiso 0.50 1 calc PR A 2
C31' C 0.4759(8) -0.3277(18) -0.0476(3) 0.037(3) Uani 0.50 1 d P A 2
H31' H 0.4549 -0.2638 -0.0282 0.045 Uiso 0.50 1 calc PR A 2
C32' C 0.5562(7) -0.3051(12) -0.0530(3) 0.025(2) Uani 0.50 1 d P A 2
C33' C 0.5779(7) -0.3914(13) -0.0840(3) 0.034(2) Uani 0.50 1 d P . 2
H33' H 0.6332 -0.3770 -0.0899 0.041 Uiso 0.50 1 calc PR . 2
C34' C 0.5216(8) -0.4974(14) -0.1065(3) 0.047(3) Uani 0.50 1 d P . 2
H34' H 0.5396 -0.5523 -0.1278 0.056 Uiso 0.50 1 calc PR . 2
O9 O 0.4760(5) -0.2535(10) 0.0413(2) 0.049(2) Uani 0.50 1 d P B 2
N8 N 0.3685(6) -0.4039(12) 0.0609(3) 0.045(2) Uani 0.50 1 d P . 2
C35 C 0.4421(7) -0.3214(13) 0.0669(3) 0.037(3) Uani 0.50 1 d P . 2
H35 H 0.4711 -0.3132 0.0926 0.044 Uiso 0.50 1 calc PR . 2
C36 C 0.3211(8) -0.4258(17) 0.0219(3) 0.052(3) Uani 0.50 1 d P C 2
H36A H 0.3514 -0.3675 0.0036 0.078 Uiso 0.50 1 calc PR C 2
H36B H 0.2647 -0.3739 0.0203 0.078 Uiso 0.50 1 calc PR C 2
H36C H 0.3155 -0.5505 0.0157 0.078 Uiso 0.50 1 calc PR C 2
C37 C 0.3334(8) -0.4798(16) 0.0924(4) 0.059(4) Uani 0.50 1 d P . 2
H37A H 0.3710 -0.4552 0.1166 0.088 Uiso 0.50 1 calc PR . 2
H37B H 0.3279 -0.6064 0.0887 0.088 Uiso 0.50 1 calc PR . 2
H37C H 0.2776 -0.4289 0.0930 0.088 Uiso 0.50 1 calc PR . 2
O10 O 0.5381(6) 0.7026(11) 0.1591(3) 0.179(4) Uani 1 1 d U . .
H10A H 0.5677 0.7180 0.1828 0.269 Uiso 1 1 d R . .
H10B H 0.5783 0.7203 0.1444 0.269 Uiso 1 1 d R . .
O11 O 0.8593(5) 0.2182(8) -0.00250(17) 0.120(2) Uani 1 1 d U . .
H11A H 0.8495 0.2268 -0.0270 0.180 Uiso 1 1 d RD . .
H11B H 0.9098 0.1782 0.0045 0.180 Uiso 1 1 d R . .
N9 N 0.9040(5) 0.7208(8) 0.06151(19) 0.083(2) Uani 1 1 d D . .
O12 O 0.8299(11) 0.582(2) 0.0091(5) 0.170(6) Uiso 0.50 1 d PD D 1
C38 C 0.8345(10) 0.613(2) 0.0448(5) 0.095(4) Uiso 0.50 1 d PD D 1
H38 H 0.7945 0.5686 0.0593 0.114 Uiso 0.50 1 calc PR D 1
C39 C 0.9147(12) 0.737(2) 0.1019(4) 0.092(5) Uiso 0.50 1 d PD D 1
H39A H 0.9592 0.8224 0.1106 0.139 Uiso 0.50 1 calc PR D 1
H39B H 0.9308 0.6232 0.1137 0.139 Uiso 0.50 1 calc PR D 1
H39C H 0.8615 0.7756 0.1093 0.139 Uiso 0.50 1 calc PR D 1
C40 C 0.9475(17) 0.806(3) 0.0355(7) 0.141(9) Uiso 0.50 1 d PD D 1
H40A H 0.9957 0.8702 0.0497 0.212 Uiso 0.50 1 calc PR D 1
H40B H 0.9092 0.8876 0.0198 0.212 Uiso 0.50 1 calc PR D 1
H40C H 0.9679 0.7191 0.0189 0.212 Uiso 0.50 1 calc PR D 1
O12' O 1.0349(15) 0.825(3) 0.0619(7) 0.217(9) Uiso 0.50 1 d PD D 2
C38' C 0.9690(10) 0.817(2) 0.0866(5) 0.095(4) Uiso 0.50 1 d PD D 2
H38' H 0.9693 0.8613 0.1116 0.114 Uiso 0.50 1 calc PR D 2
C39' C 0.8480(11) 0.616(2) 0.0790(5) 0.103(6) Uiso 0.50 1 d PD D 2
H39D H 0.8077 0.5571 0.0591 0.155 Uiso 0.50 1 calc PR D 2
H39E H 0.8170 0.6900 0.0945 0.155 Uiso 0.50 1 calc PR D 2
H39F H 0.8806 0.5282 0.0955 0.155 Uiso 0.50 1 calc PR D 2
C40' C 0.8988(17) 0.740(3) 0.0209(5) 0.129(9) Uiso 0.50 1 d PD D 2
H40D H 0.9430 0.8207 0.0156 0.194 Uiso 0.50 1 calc PR D 2
H40E H 0.8431 0.7869 0.0098 0.194 Uiso 0.50 1 calc PR D 2
H40F H 0.9067 0.6260 0.0094 0.194 Uiso 0.50 1 calc PR D 2
N10 N 1.0750(4) 0.3607(8) 0.10201(17) 0.0735(17) Uani 1 1 d D . .
O13 O 0.9756(10) 0.2684(18) 0.0649(4) 0.125(5) Uiso 0.50 1 d PD E 1
C41 C 1.0457(10) 0.331(2) 0.0660(4) 0.071(4) Uiso 0.50 1 d PD E 1
H41 H 1.0736 0.3533 0.0449 0.085 Uiso 0.50 1 calc PR E 1
C42 C 1.0695(9) 0.3097(19) 0.1402(4) 0.064(4) Uiso 0.50 1 d PD E 1
H42A H 1.0171 0.2439 0.1403 0.096 Uiso 0.50 1 calc PR E 1
H42B H 1.0695 0.4141 0.1563 0.096 Uiso 0.50 1 calc PR E 1
H42C H 1.1181 0.2361 0.1504 0.096 Uiso 0.50 1 calc PR E 1
C43 C 1.1574(10) 0.466(2) 0.1017(6) 0.106(6) Uiso 0.50 1 d PD E 1
H43A H 1.1491 0.5469 0.0799 0.158 Uiso 0.50 1 calc PR E 1
H43B H 1.2038 0.3857 0.0994 0.158 Uiso 0.50 1 calc PR E 1
H43C H 1.1713 0.5327 0.1256 0.158 Uiso 0.50 1 calc PR E 1
O13' O 1.1202(9) 0.5356(19) 0.0597(4) 0.116(4) Uiso 0.50 1 d PD E 2
C41' C 1.0656(16) 0.426(3) 0.0651(6) 0.160(11) Uiso 0.50 1 d PD E 2
H41' H 1.0210 0.3912 0.0453 0.191 Uiso 0.50 1 calc PR E 2
C42' C 1.0089(13) 0.232(3) 0.1118(7) 0.138(8) Uiso 0.50 1 d PD E 2
H42D H 0.9567 0.2429 0.0930 0.207 Uiso 0.50 1 calc PR E 2
H42E H 0.9969 0.2573 0.1375 0.207 Uiso 0.50 1 calc PR E 2
H42F H 1.0307 0.1123 0.1112 0.207 Uiso 0.50 1 calc PR E 2
C43' C 1.1235(10) 0.390(2) 0.1368(4) 0.085(5) Uiso 0.50 1 d PD E 2
H43D H 1.0966 0.3367 0.1568 0.127 Uiso 0.50 1 calc PR E 2
H43E H 1.1295 0.5159 0.1412 0.127 Uiso 0.50 1 calc PR E 2
H43F H 1.1795 0.3377 0.1373 0.127 Uiso 0.50 1 calc PR E 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 O7 1.943(3) . ?
Zn1 O1 1.983(3) . ?
Zn1 N5 2.038(4) . ?
Zn1 N1 2.052(4) 1_545 ?
Zn2 O3 1.940(3) . ?
Zn2 N6' 1.985(12) 3_765 ?
Zn2 O6 2.000(3) 1_655 ?
Zn2 N2 2.055(4) 1_665 ?
Zn2 N6 2.103(13) 3_765 ?
O1 C7 1.297(5) . ?
O2 C7 1.234(5) . ?
O3 C8 1.297(5) . ?
O4 C8 1.232(5) . ?
O5 C16 1.237(5) . ?
O6 C16 1.293(5) . ?
O6 Zn2 2.000(3) 1_455 ?
O7 C15 1.271(5) . ?
O8 C15 1.242(5) . ?
N1 C3 1.436(5) . ?
N1 Zn1 2.052(4) 1_565 ?
N2 C11 1.438(5) . ?
N2 Zn2 2.055(4) 1_445 ?
N3 C17 1.338(6) . ?
N3 C18' 1.39(2) . ?
N3 C18 1.421(19) . ?
N4 C19 1.248(15) . ?
N4 C17 1.345(6) . ?
N4 C19' 1.552(13) . ?
N5 C20 1.330(6) . ?
N5 C24 1.346(6) . ?
C1 C6 1.385(6) . ?
C1 C2 1.395(6) . ?
C1 C7 1.500(6) . ?
C2 C3 1.392(6) . ?
C3 C4 1.380(6) . ?
C4 C5 1.406(6) . ?
C5 C6 1.393(6) . ?
C5 C8 1.504(6) . ?
C9 C14 1.386(6) . ?
C9 C10 1.399(6) . ?
C9 C15 1.502(6) . ?
C10 C11 1.389(6) . ?
C11 C12 1.392(6) . ?
C12 C13 1.391(6) . ?
C13 C14 1.385(6) . ?
C13 C16 1.500(6) . ?
C17 C22 1.462(7) . ?
C20 C21 1.374(7) . ?
C21 C22 1.385(7) . ?
C22 C23 1.387(7) . ?
C23 C24 1.369(7) . ?
N6 C29 1.36(3) . ?
N6 C25 1.38(2) . ?
N6 Zn2 2.104(13) 3_765 ?
N7 C30 1.317(15) . ?
N7 C34 1.344(17) . ?
C18 C19 1.41(2) . ?
C18 C27 1.54(4) . ?
C19 C32 1.50(2) . ?
C25 C26 1.38(2) . ?
C26 C27 1.38(2) . ?
C27 C28 1.37(3) . ?
C28 C29 1.34(4) . ?
C30 C31 1.394(14) . ?
C31 C32 1.355(17) . ?
C32 C33 1.367(17) . ?
C33 C34 1.394(15) . ?
N6' C25' 1.34(2) . ?
N6' C29' 1.35(3) . ?
N6' Zn2 1.985(12) 3_765 ?
N7' C30' 1.307(17) . ?
N7' C34' 1.325(14) . ?
C18' C19' 1.39(3) . ?
C18' C27' 1.42(4) . ?
C19' C32' 1.476(18) . ?
C25' C26' 1.37(2) . ?
C26' C27' 1.42(3) . ?
C27' C28' 1.43(3) . ?
C28' C29' 1.38(4) . ?
C30' C31' 1.422(19) . ?
C31' C32' 1.345(17) . ?
C32' C33' 1.375(14) . ?
C33' C34' 1.365(14) . ?
C33' C37 1.795(16) 3_645 ?
C33' N8 1.903(14) 3_645 ?
C34' C35 1.987(15) 3_645 ?
O9 C35 1.246(12) . ?
N8 C35 1.323(13) . ?
N8 C37 1.451(14) . ?
N8 C36 1.470(13) . ?
N8 C33' 1.903(14) 3_645 ?
C35 C34' 1.987(15) 3_645 ?
C37 C33' 1.796(16) 3_645 ?
N9 C40 1.405(16) . ?
N9 C39 1.415(13) . ?
N9 C39' 1.424(14) . ?
N9 C38 1.430(14) . ?
N9 C40' 1.434(16) . ?
N9 C38' 1.448(14) . ?
O12 C38 1.275(15) . ?
O12' C38' 1.483(16) . ?
N10 C41 1.300(13) . ?
N10 C43' 1.358(13) . ?
N10 C41' 1.386(17) . ?
N10 C42 1.425(12) . ?
N10 C42' 1.530(15) . ?
N10 C43 1.551(14) . ?
O13 C41 1.215(14) . ?
O13' C41' 1.247(17) . ?

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
O7 Zn1 O1 100.09(12) . . ?
O7 Zn1 N5 99.83(14) . . ?
O1 Zn1 N5 123.46(14) . . ?
O7 Zn1 N1 109.63(14) . 1_545 ?
O1 Zn1 N1 107.42(14) . 1_545 ?
N5 Zn1 N1 114.40(16) . 1_545 ?
O3 Zn2 N6' 99.0(3) . 3_765 ?
O3 Zn2 O6 99.86(12) . 1_655 ?
N6' Zn2 O6 122.6(3) 3_765 1_655 ?
O3 Zn2 N2 117.78(14) . 1_665 ?
N6' Zn2 N2 113.1(4) 3_765 1_665 ?
O6 Zn2 N2 104.50(14) 1_655 1_665 ?
O3 Zn2 N6 106.5(3) . 3_765 ?
N6' Zn2 N6 8.0(6) 3_765 3_765 ?
O6 Zn2 N6 117.5(3) 1_655 3_765 ?
N2 Zn2 N6 110.8(4) 1_665 3_765 ?
C7 O1 Zn1 102.2(2) . . ?
C8 O3 Zn2 120.4(3) . . ?
C16 O6 Zn2 103.2(2) . 1_455 ?
C15 O7 Zn1 127.2(3) . . ?
C3 N1 Zn1 109.4(3) . 1_565 ?
C11 N2 Zn2 108.8(3) . 1_445 ?
C17 N3 C18' 112.6(9) . . ?
C17 N3 C18 99.8(8) . . ?
C18' N3 C18 24.1(6) . . ?
C19 N4 C17 111.0(8) . . ?
C19 N4 C19' 25.9(7) . . ?
C17 N4 C19' 100.7(7) . . ?
C20 N5 C24 116.9(4) . . ?
C20 N5 Zn1 122.7(3) . . ?
C24 N5 Zn1 119.5(3) . . ?
C6 C1 C2 119.8(4) . . ?
C6 C1 C7 120.0(4) . . ?
C2 C1 C7 120.2(4) . . ?
C3 C2 C1 120.2(4) . . ?
C4 C3 C2 119.9(4) . . ?
C4 C3 N1 121.9(4) . . ?
C2 C3 N1 118.1(4) . . ?
C3 C4 C5 120.3(4) . . ?
C6 C5 C4 119.2(4) . . ?
C6 C5 C8 121.0(4) . . ?
C4 C5 C8 119.6(4) . . ?
C1 C6 C5 120.5(4) . . ?
O2 C7 O1 122.0(4) . . ?
O2 C7 C1 120.5(4) . . ?
O1 C7 C1 117.5(4) . . ?
O4 C8 O3 124.2(4) . . ?
O4 C8 C5 121.3(4) . . ?
O3 C8 C5 114.4(4) . . ?
C14 C9 C10 119.6(4) . . ?
C14 C9 C15 119.8(4) . . ?
C10 C9 C15 120.7(4) . . ?
C11 C10 C9 119.8(4) . . ?
C10 C11 C12 120.2(4) . . ?
C10 C11 N2 120.9(4) . . ?
C12 C11 N2 118.8(4) . . ?
C13 C12 C11 119.8(4) . . ?
C14 C13 C12 119.9(4) . . ?
C14 C13 C16 119.3(4) . . ?
C12 C13 C16 120.8(4) . . ?
C13 C14 C9 120.6(4) . . ?
O8 C15 O7 125.4(4) . . ?
O8 C15 C9 120.2(4) . . ?
O7 C15 C9 114.4(4) . . ?
O5 C16 O6 121.8(4) . . ?
O5 C16 C13 119.6(4) . . ?
O6 C16 C13 118.6(4) . . ?
N3 C17 N4 112.4(5) . . ?
N3 C17 C22 124.5(4) . . ?
N4 C17 C22 122.8(5) . . ?
N5 C20 C21 123.0(5) . . ?
C20 C21 C22 119.9(5) . . ?
C21 C22 C23 117.1(5) . . ?
C21 C22 C17 121.4(5) . . ?
C23 C22 C17 121.5(4) . . ?
C24 C23 C22 119.3(5) . . ?
N5 C24 C23 123.4(5) . . ?
C29 N6 C25 114.9(15) . . ?
C29 N6 Zn2 122.4(11) . 3_765 ?
C25 N6 Zn2 122.6(11) . 3_765 ?
C30 N7 C34 115.1(11) . . ?
C19 C18 N3 110.3(13) . . ?
C19 C18 C27 135.5(17) . . ?
N3 C18 C27 114.2(16) . . ?
N4 C19 C18 105.0(13) . . ?
N4 C19 C32 120.9(12) . . ?
C18 C19 C32 133.3(14) . . ?
N6 C25 C26 123.8(16) . . ?
C25 C26 C27 116.7(18) . . ?
C28 C27 C26 121(3) . . ?
C28 C27 C18 119(2) . . ?
C26 C27 C18 119.8(18) . . ?
C29 C28 C27 118(3) . . ?
C28 C29 N6 125.4(17) . . ?
N7 C30 C31 123.0(12) . . ?
C32 C31 C30 122.5(13) . . ?
C31 C32 C33 115.0(13) . . ?
C31 C32 C19 119.1(12) . . ?
C33 C32 C19 125.8(13) . . ?
C32 C33 C34 120.5(12) . . ?
N7 C34 C33 123.9(13) . . ?
C25' N6' C29' 118.5(14) . . ?
C25' N6' Zn2 120.5(10) . 3_765 ?
C29' N6' Zn2 120.9(10) . 3_765 ?
C30' N7' C34' 114.6(11) . . ?
C19' C18' N3 103.6(14) . . ?
C19' C18' C27' 132(2) . . ?
N3 C18' C27' 122(2) . . ?
C18' C19' C32' 130.3(13) . . ?
C18' C19' N4 109.4(13) . . ?
C32' C19' N4 120.3(10) . . ?
N6' C25' C26' 122.8(15) . . ?
C25' C26' C27' 121.0(18) . . ?
C18' C27' C26' 120(2) . . ?
C18' C27' C28' 125(2) . . ?
C26' C27' C28' 114(3) . . ?
C29' C28' C27' 121(2) . . ?
N6' C29' C28' 122.1(13) . . ?
N7' C30' C31' 124.4(14) . . ?
C32' C31' C30' 119.5(12) . . ?
C31' C32' C33' 115.5(10) . . ?
C31' C32' C19' 123.1(11) . . ?
C33' C32' C19' 121.3(10) . . ?
C34' C33' C32' 121.3(10) . . ?
C34' C33' C37 92.4(9) . 3_645 ?
C32' C33' C37 135.2(9) . 3_645 ?
C34' C33' N8 88.1(8) . 3_645 ?
C32' C33' N8 102.1(7) . 3_645 ?
C37 C33' N8 46.1(5) 3_645 3_645 ?
N7' C34' C33' 124.4(10) . . ?
N7' C34' C35 86.1(8) . 3_645 ?
C33' C34' C35 85.3(8) . 3_645 ?
C35 N8 C37 121.3(10) . . ?
C35 N8 C36 120.7(10) . . ?
C37 N8 C36 118.0(10) . . ?
C35 N8 C33' 89.9(8) . 3_645 ?
C37 N8 C33' 63.0(7) . 3_645 ?
C36 N8 C33' 115.7(8) . 3_645 ?
O9 C35 N8 124.7(11) . . ?
O9 C35 C34' 133.7(9) . 3_645 ?
N8 C35 C34' 85.8(8) . 3_645 ?
N8 C37 C33' 70.9(7) . 3_645 ?
C40 N9 C39 129.2(15) . . ?
C40 N9 C39' 165.2(15) . . ?
C39 N9 C39' 65.6(10) . . ?
C40 N9 C38 115.8(15) . . ?
C39 N9 C38 114.8(12) . . ?
C39' N9 C38 49.5(9) . . ?
C40 N9 C40' 41.1(12) . . ?
C39 N9 C40' 168.6(14) . . ?
C39' N9 C40' 124.1(15) . . ?
C38 N9 C40' 74.7(14) . . ?
C40 N9 C38' 77.3(14) . . ?
C39 N9 C38' 52.2(9) . . ?
C39' N9 C38' 117.5(12) . . ?
C38 N9 C38' 166.9(12) . . ?
C40' N9 C38' 118.4(14) . . ?
O12 C38 N9 115.4(17) . . ?
N9 C38' O12' 99.9(15) . . ?
C41 N10 C43' 166.4(12) . . ?
C41 N10 C41' 34.5(11) . . ?
C43' N10 C41' 138.5(14) . . ?
C41 N10 C42 144.3(12) . . ?
C43' N10 C42 45.8(8) . . ?
C41' N10 C42 168.9(14) . . ?
C41 N10 C42' 87.7(13) . . ?
C43' N10 C42' 102.3(12) . . ?
C41' N10 C42' 118.7(14) . . ?
C42 N10 C42' 56.8(10) . . ?
C41 N10 C43 104.5(11) . . ?
C43' N10 C43 64.1(10) . . ?
C41' N10 C43 76.1(13) . . ?
C42 N10 C43 109.9(10) . . ?
C42' N10 C43 164.1(13) . . ?
O13 C41 N10 106.3(15) . . ?
O13' C41' N10 115(2) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.898
_refine_diff_density_min         -1.032
_refine_diff_density_rms         0.199
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1063486'
_audit_update_record             
;
2015-07-07 deposited with the CCDC.
2015-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32.30 H29.45 N9.15 O10 Zn2'
_chemical_formula_weight         836.54

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                   16.9909(15)
_cell_length_b                   7.6688(7)
_cell_length_c                   16.0077(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.322(2)
_cell_angle_gamma                90.00
_cell_volume                     2037.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1626
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      21.76

_exptl_crystal_description       plate
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             855
_exptl_absorpt_coefficient_mu    1.238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7077
_exptl_absorpt_correction_T_max  0.9877
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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 SMART APEXCCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11898
_diffrn_reflns_av_R_equivalents  0.0838
_diffrn_reflns_av_sigmaI/netI    0.0772
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.23
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3582
_reflns_number_gt                2467
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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. 
 The distance restraints (DFIX; Sheldrick, 2008) are applied to the 
 disordered DIPYTZ ligand, DMF and methanol solvents. The isotropic 
 restraints (ISOR; Sheldrick, 2008) are used to DMF and methanol solvents
 and the atoms of N1, N3, N4, C11, C14. The pyridyl ring from the disordered
 DIPYTZ ligand is restrained to be coplanar (FLAT; Sheldrick, 2008).
;

_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)+(0.1177P)²+17.9863P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3582
_refine_ls_number_parameters     273
_refine_ls_number_restraints     103
_refine_ls_R_factor_all          0.1240
_refine_ls_R_factor_gt           0.0851
_refine_ls_wR_factor_ref         0.2651
_refine_ls_wR_factor_gt          0.2369
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_restrained_S_all      1.139
_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 0.87850(6) 0.99143(12) 0.19943(6) 0.0210(4) Uani 1 1 d . . .
O1 O 0.8760(4) 0.9687(7) 0.3194(3) 0.0251(14) Uani 1 1 d . . .
O2 O 0.9258(4) 0.6990(8) 0.3386(4) 0.0302(16) Uani 1 1 d . . .
O3 O 0.8921(4) 1.2512(7) 0.6911(4) 0.0241(14) Uani 1 1 d . . .
O4 O 0.8676(4) 1.3514(7) 0.5589(4) 0.0295(15) Uani 1 1 d . . .
N1 N 0.9772(4) 0.6215(8) 0.6661(4) 0.0199(16) Uani 1 1 d U . .
H1A H 1.0107 0.6674 0.7138 0.024 Uiso 1 1 calc R . .
H1B H 1.0055 0.5389 0.6429 0.024 Uiso 1 1 calc R . .
C1 C 0.9121(5) 0.8662(10) 0.4604(5) 0.0202(18) Uani 1 1 d . . .
C2 C 0.8934(5) 1.0276(10) 0.4910(5) 0.0197(18) Uani 1 1 d . . .
H2 H 0.8747 1.1198 0.4522 0.024 Uiso 1 1 calc R . .
C3 C 0.9022(5) 1.0533(10) 0.5782(5) 0.0200(18) Uani 1 1 d . . .
C4 C 0.9304(5) 0.9197(10) 0.6360(5) 0.0183(18) Uani 1 1 d . . .
H4 H 0.9362 0.9373 0.6957 0.022 Uiso 1 1 calc R . .
C5 C 0.9500(5) 0.7590(10) 0.6039(5) 0.0179(18) Uani 1 1 d . . .
C6 C 0.9410(5) 0.7321(10) 0.5184(5) 0.0214(19) Uani 1 1 d . . .
H6 H 0.9543 0.6221 0.4979 0.026 Uiso 1 1 calc R . .
C7 C 0.9049(5) 0.8389(11) 0.3668(5) 0.0196(18) Uani 1 1 d . . .
C8 C 0.8856(6) 1.2318(10) 0.6099(5) 0.0219(19) Uani 1 1 d . . .
N2 N 0.7771(5) 0.8609(10) 0.1434(4) 0.038(2) Uani 1 1 d D . .
N3 N 0.5540(12) 0.548(3) -0.0529(10) 0.132(6) Uani 1 1 d DU . .
N4 N 0.5145(10) 0.545(2) 0.0898(11) 0.121(6) Uani 1 1 d DU . .
C11 C 0.6392(8) 0.6769(16) 0.0718(7) 0.107(6) Uani 1 1 d DU . .
C14 C 0.5624(9) 0.574(2) 0.0326(9) 0.124(7) Uani 1 1 d DU A .
C9 C 0.7522(7) 0.8467(15) 0.0578(6) 0.041(3) Uani 0.823(17) 1 d PD A 1
H9 H 0.7833 0.9019 0.0227 0.049 Uiso 0.823(17) 1 calc PR A 1
C10 C 0.6837(7) 0.7562(17) 0.0183(8) 0.061(5) Uani 0.823(17) 1 d PD A 1
H10 H 0.6678 0.7486 -0.0422 0.073 Uiso 0.823(17) 1 calc PR A 1
C12 C 0.6630(9) 0.688(2) 0.1604(8) 0.090(9) Uani 0.823(17) 1 d PD A 1
H12 H 0.6329 0.6346 0.1971 0.108 Uiso 0.823(17) 1 calc PR A 1
C13 C 0.7330(8) 0.7819(17) 0.1927(8) 0.060(6) Uani 0.823(17) 1 d PD A 1
H13 H 0.7506 0.7905 0.2530 0.072 Uiso 0.823(17) 1 calc PR A 1
C9' C 0.722(2) 0.922(6) 0.076(2) 0.041(3) Uani 0.177(17) 1 d PD A 2
H9' H 0.7328 1.0320 0.0536 0.049 Uiso 0.177(17) 1 calc PR A 2
C10' C 0.651(3) 0.839(4) 0.035(3) 0.061(5) Uani 0.177(17) 1 d PD A 2
H10' H 0.6136 0.8871 -0.0119 0.073 Uiso 0.177(17) 1 calc PR A 2
C12' C 0.694(3) 0.608(8) 0.142(2) 0.090(9) Uani 0.177(17) 1 d PD A 2
H12' H 0.6846 0.4978 0.1655 0.108 Uiso 0.177(17) 1 calc PR A 2
C13' C 0.763(4) 0.705(3) 0.176(4) 0.060(6) Uani 0.177(17) 1 d PD A 2
H13' H 0.8008 0.6598 0.2236 0.072 Uiso 0.177(17) 1 calc PR A 2
O5 O 0.628(3) -0.078(5) 0.839(4) 0.277(19) Uani 0.575(13) 1 d PDU B 1
N5 N 0.7015(17) 0.171(4) 0.860(2) 0.134(12) Uani 0.575(13) 1 d PDU B 1
C15 C 0.6327(18) 0.076(5) 0.851(3) 0.152(12) Uani 0.575(13) 1 d PDU B 1
H15 H 0.5845 0.1364 0.8535 0.183 Uiso 0.575(13) 1 calc PR B 1
C16 C 0.7767(18) 0.094(5) 0.850(3) 0.152(12) Uani 0.575(13) 1 d PDU B 1
H16A H 0.8217 0.1557 0.8865 0.229 Uiso 0.575(13) 1 calc PR B 1
H16B H 0.7813 0.1029 0.7901 0.229 Uiso 0.575(13) 1 calc PR B 1
H16C H 0.7781 -0.0292 0.8667 0.229 Uiso 0.575(13) 1 calc PR B 1
C17 C 0.706(3) 0.347(5) 0.893(4) 0.23(3) Uani 0.575(13) 1 d PDU B 1
H17A H 0.6540 0.3900 0.8972 0.344 Uiso 0.575(13) 1 d PR B 1
H17B H 0.7408 0.3457 0.9492 0.344 Uiso 0.575(13) 1 d PR B 1
H17C H 0.7288 0.4213 0.8563 0.344 Uiso 0.575(13) 1 d PR B 1
O6 O 0.425(4) 0.892(10) 0.832(4) 0.277(19) Uani 0.425(13) 1 d PDU B 2
H6A H 0.4115 0.9521 0.7878 0.416 Uiso 0.425(13) 1 d PR B 2
C18 C 0.353(4) 0.803(10) 0.847(5) 0.18(3) Uani 0.425(13) 1 d PDU B 2
H18A H 0.3237 0.8801 0.8781 0.272 Uiso 0.425(13) 1 calc PR B 2
H18B H 0.3690 0.6967 0.8803 0.272 Uiso 0.425(13) 1 calc PR B 2
H18C H 0.3185 0.7718 0.7916 0.272 Uiso 0.425(13) 1 calc PR B 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 O1 1.938(5) . ?
Zn1 O3 1.995(6) 4_585 ?
Zn1 N2 2.029(7) . ?
Zn1 N1 2.057(7) 4_575 ?
Zn1 C8 2.578(8) 4_585 ?
O1 C7 1.284(10) . ?
O2 C7 1.245(10) . ?
O3 C8 1.289(10) . ?
O3 Zn1 1.995(6) 4_586 ?
O4 C8 1.222(10) . ?
N1 C5 1.456(9) . ?
N1 Zn1 2.057(7) 4_576 ?
C1 C2 1.392(11) . ?
C1 C6 1.401(11) . ?
C1 C7 1.492(11) . ?
C2 C3 1.386(11) . ?
C3 C4 1.394(11) . ?
C3 C8 1.508(11) . ?
C4 C5 1.402(11) . ?
C5 C6 1.361(11) . ?
C8 Zn1 2.578(8) 4_586 ?
N2 C13 1.344(8) . ?
N2 C13' 1.348(10) . ?
N2 C9 1.349(8) . ?
N2 C9' 1.354(10) . ?
N3 C14 1.360(10) . ?
N3 N4 1.39(2) 3_665 ?
N4 C14 1.366(9) . ?
N4 N3 1.39(2) 3_665 ?
C11 C12 1.392(9) . ?
C11 C10 1.397(9) . ?
C11 C12' 1.401(10) . ?
C11 C10' 1.402(10) . ?
C11 C14 1.540(7) . ?
C9 C10 1.386(9) . ?
C12 C13 1.391(9) . ?
C9' C10' 1.400(10) . ?
C12' C13' 1.398(10) . ?
O5 C15 1.198(10) . ?
N5 C15 1.357(10) . ?
N5 C16 1.446(10) . ?
N5 C17 1.450(10) . ?
O6 C18 1.46(2) . ?

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 100.5(2) . 4_585 ?
O1 Zn1 N2 101.4(3) . . ?
O3 Zn1 N2 123.9(3) 4_585 . ?
O1 Zn1 N1 114.3(3) . 4_575 ?
O3 Zn1 N1 106.7(3) 4_585 4_575 ?
N2 Zn1 N1 109.9(3) . 4_575 ?
O1 Zn1 C8 129.7(2) . 4_585 ?
O3 Zn1 C8 29.4(2) 4_585 4_585 ?
N2 Zn1 C8 107.2(3) . 4_585 ?
N1 Zn1 C8 93.7(3) 4_575 4_585 ?
C7 O1 Zn1 124.7(5) . . ?
C8 O3 Zn1 101.3(5) . 4_586 ?
C5 N1 Zn1 108.9(5) . 4_576 ?
C2 C1 C6 119.6(7) . . ?
C2 C1 C7 120.1(7) . . ?
C6 C1 C7 120.3(7) . . ?
C3 C2 C1 119.8(7) . . ?
C2 C3 C4 120.8(7) . . ?
C2 C3 C8 118.7(7) . . ?
C4 C3 C8 120.4(7) . . ?
C3 C4 C5 118.5(7) . . ?
C6 C5 C4 121.1(7) . . ?
C6 C5 N1 121.9(7) . . ?
C4 C5 N1 116.9(7) . . ?
C5 C6 C1 120.2(7) . . ?
O2 C7 O1 123.8(7) . . ?
O2 C7 C1 121.1(7) . . ?
O1 C7 C1 115.1(7) . . ?
O4 C8 O3 122.8(7) . . ?
O4 C8 C3 119.6(7) . . ?
O3 C8 C3 117.5(7) . . ?
O4 C8 Zn1 73.7(4) . 4_586 ?
O3 C8 Zn1 49.4(4) . 4_586 ?
C3 C8 Zn1 165.7(6) . 4_586 ?
C13 N2 C13' 37.2(19) . . ?
C13 N2 C9 117.8(9) . . ?
C13' N2 C9 106(3) . . ?
C13 N2 C9' 104(2) . . ?
C13' N2 C9' 118(4) . . ?
C9 N2 C9' 37.1(17) . . ?
C13 N2 Zn1 119.4(7) . . ?
C13' N2 Zn1 118(3) . . ?
C9 N2 Zn1 122.8(6) . . ?
C9' N2 Zn1 124(2) . . ?
C14 N3 N4 113.7(15) . 3_665 ?
C14 N4 N3 111.4(14) . 3_665 ?
C12 C11 C10 121.3(12) . . ?
C12 C11 C12' 37.7(18) . . ?
C10 C11 C12' 108(3) . . ?
C12 C11 C10' 109(2) . . ?
C10 C11 C10' 38.6(18) . . ?
C12' C11 C10' 123(4) . . ?
C12 C11 C14 119.0(10) . . ?
C10 C11 C14 119.7(9) . . ?
C12' C11 C14 120(3) . . ?
C10' C11 C14 118(2) . . ?
N3 C14 N4 134.5(15) . . ?
N3 C14 C11 112.5(12) . . ?
N4 C14 C11 112.7(11) . . ?
N2 C9 C10 123.7(10) . . ?
C9 C10 C11 116.7(12) . . ?
C13 C12 C11 116.8(13) . . ?
N2 C13 C12 123.7(12) . . ?
N2 C9' C10' 127(4) . . ?
C9' C10' C11 113(4) . . ?
C13' C12' C11 118(6) . . ?
N2 C13' C12' 122(6) . . ?
C15 N5 C16 122.1(13) . . ?
C15 N5 C17 121.1(13) . . ?
C16 N5 C17 116(2) . . ?
O5 C15 N5 125(4) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.041
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.224
