# 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 1416417'
_audit_update_record             
;
2015-12-03 deposited with the CCDC.
2015-12-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H40 N8 O8 Zn2'
_chemical_formula_sum            'C44 H40 N8 O8 Zn2'
_chemical_formula_weight         939.58

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   C2/c
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   12.0935(6)
_cell_length_b                   34.0051(17)
_cell_length_c                   31.9458(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.564(3)
_cell_angle_gamma                90.00
_cell_volume                     13112.0(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9950
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      19.47

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.27
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.952
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3872
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7906
_exptl_absorpt_correction_T_max  0.8179
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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_reflns_number            80312
_diffrn_reflns_av_R_equivalents  0.0798
_diffrn_reflns_av_sigmaI/netI    0.0992
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.20
_diffrn_reflns_theta_max         26.00
_reflns_number_total             12888
_reflns_number_gt                6342
_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, 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. 
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.002 0.000 -0.002 2926.4 654.9
2 0.474 0.500 0.024 2926.4 654.8
_platon_squeeze_details          
; ?
;

_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)+(0.0761P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12888
_refine_ls_number_parameters     559
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0535
_refine_ls_wR_factor_ref         0.1446
_refine_ls_wR_factor_gt          0.1332
_refine_ls_goodness_of_fit_ref   0.889
_refine_ls_restrained_S_all      0.889
_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 0.82687(3) 0.665792(10) 0.549662(13) 0.04529(14) Uani 1 1 d . . .
Zn2 Zn 0.42316(4) 0.423249(12) 0.655109(14) 0.06121(16) Uani 1 1 d . . .
O1 O 0.8945(2) 0.71426(6) 0.57213(7) 0.0516(6) Uani 1 1 d . . .
O2 O 1.0487(2) 0.67889(8) 0.58360(9) 0.0714(8) Uani 1 1 d . . .
O3 O 1.0254(2) 0.88041(7) 0.64607(8) 0.0762(8) Uani 1 1 d . . .
O4 O 0.8690(3) 0.84973(7) 0.62392(9) 0.0798(9) Uani 1 1 d . . .
O5 O 0.8018(2) 0.63346(7) 0.59811(7) 0.0581(7) Uani 1 1 d . . .
O6 O 0.7345(2) 0.58760(7) 0.55381(8) 0.0627(7) Uani 1 1 d . . .
O7 O 0.5583(2) 0.46919(7) 0.61153(9) 0.0697(8) Uani 1 1 d . . .
O8 O 0.4950(2) 0.47292(7) 0.67541(8) 0.0637(7) Uani 1 1 d . . .
N1 N 0.8957(2) 0.64844(7) 0.49763(9) 0.0455(7) Uani 1 1 d . . .
N2 N 1.0486(2) 0.61685(9) 0.38907(10) 0.0601(8) Uani 1 1 d . . .
N3 N 1.1694(3) 0.60725(8) 0.31530(9) 0.0568(8) Uani 1 1 d . . .
N4 N 1.3401(3) 0.58867(9) 0.20714(10) 0.0625(9) Uani 1 1 d . . .
N5 N 0.6751(2) 0.68773(8) 0.53021(9) 0.0483(7) Uani 1 1 d . . .
N6 N 0.3594(2) 0.73475(8) 0.50356(11) 0.0626(9) Uani 1 1 d . . .
N7 N 0.3050(3) 0.44073(9) 0.61249(10) 0.0577(8) Uani 1 1 d . . .
N8 N 0.0401(4) 0.47020(10) 0.52679(12) 0.0894(12) Uani 1 1 d . . .
C1 C 0.8418(3) 0.65057(10) 0.45946(12) 0.0490(9) Uani 1 1 d . . .
H1A H 0.7673 0.6596 0.4578 0.059 Uiso 1 1 calc R . .
C2 C 0.8886(3) 0.64034(10) 0.42279(12) 0.0536(10) Uani 1 1 d . . .
H2A H 0.8463 0.6422 0.3968 0.064 Uiso 1 1 calc R . .
C3 C 0.9974(3) 0.62730(10) 0.42385(12) 0.0501(9) Uani 1 1 d . . .
C4 C 1.0547(3) 0.62480(10) 0.46395(12) 0.0534(10) Uani 1 1 d . . .
H4A H 1.1293 0.6159 0.4666 0.064 Uiso 1 1 calc R . .
C5 C 1.0012(3) 0.63533(9) 0.49878(12) 0.0496(9) Uani 1 1 d . . .
H5A H 1.0407 0.6333 0.5253 0.060 Uiso 1 1 calc R . .
C6 C 1.1645(3) 0.60345(12) 0.39140(12) 0.0671(11) Uani 1 1 d . . .
H6A H 1.2142 0.6264 0.3961 0.081 Uiso 1 1 calc R . .
H6B H 1.1771 0.5854 0.4156 0.081 Uiso 1 1 calc R . .
C7 C 1.1923(4) 0.58308(11) 0.35284(12) 0.0704(12) Uani 1 1 d . . .
H7A H 1.2718 0.5760 0.3550 0.084 Uiso 1 1 calc R . .
H7B H 1.1489 0.5584 0.3500 0.084 Uiso 1 1 calc R . .
C8 C 1.0820(3) 0.63560(10) 0.31709(11) 0.0526(10) Uani 1 1 d . . .
H8A H 1.0461 0.6393 0.2887 0.063 Uiso 1 1 calc R . .
H8B H 1.1136 0.6612 0.3266 0.063 Uiso 1 1 calc R . .
C9 C 0.9967(3) 0.62263(12) 0.34651(12) 0.0664(11) Uani 1 1 d . . .
H9A H 0.9378 0.6428 0.3473 0.080 Uiso 1 1 calc R . .
H9B H 0.9623 0.5977 0.3363 0.080 Uiso 1 1 calc R . .
C10 C 1.2255(3) 0.60159(10) 0.28020(12) 0.0545(10) Uani 1 1 d . . .
C11 C 1.2146(3) 0.62681(10) 0.24595(11) 0.0485(9) Uani 1 1 d . . .
H11A H 1.1666 0.6489 0.2465 0.058 Uiso 1 1 calc R . .
C12 C 1.2730(3) 0.61991(10) 0.21144(12) 0.0553(10) Uani 1 1 d . . .
H12A H 1.2658 0.6383 0.1890 0.066 Uiso 1 1 calc R . .
C13 C 1.3486(4) 0.56456(12) 0.24052(14) 0.0818(14) Uani 1 1 d . . .
H13A H 1.3953 0.5422 0.2390 0.098 Uiso 1 1 calc R . .
C14 C 1.2955(4) 0.56983(11) 0.27610(13) 0.0785(14) Uani 1 1 d . . .
H14A H 1.3064 0.5516 0.2985 0.094 Uiso 1 1 calc R . .
C15 C 0.5890(3) 0.66504(10) 0.51608(12) 0.0539(10) Uani 1 1 d . . .
H15A H 0.6013 0.6376 0.5129 0.065 Uiso 1 1 calc R . .
C16 C 0.4862(3) 0.67933(10) 0.50622(12) 0.0579(11) Uani 1 1 d . . .
H16A H 0.4292 0.6620 0.4958 0.069 Uiso 1 1 calc R . .
C17 C 0.4628(3) 0.71966(10) 0.51123(11) 0.0499(9) Uani 1 1 d . . .
C18 C 0.5531(3) 0.74265(10) 0.52488(12) 0.0553(10) Uani 1 1 d . . .
H18A H 0.5438 0.7702 0.5282 0.066 Uiso 1 1 calc R . .
C19 C 0.6536(3) 0.72640(10) 0.53343(11) 0.0503(9) Uani 1 1 d . . .
H19A H 0.7131 0.7433 0.5423 0.060 Uiso 1 1 calc R . .
C20 C 0.3369(4) 0.77565(11) 0.5108(2) 0.115(2) Uani 1 1 d . . .
H20A H 0.3737 0.7827 0.5383 0.138 Uiso 1 1 calc R . .
H20B H 0.3741 0.7909 0.4893 0.138 Uiso 1 1 calc R . .
C21 C 0.2654(4) 0.71180(13) 0.4894(3) 0.173(4) Uani 1 1 d . . .
H21A H 0.2777 0.7040 0.4602 0.208 Uiso 1 1 calc R . .
H21B H 0.2687 0.6873 0.5062 0.208 Uiso 1 1 calc R . .
C22 C 0.9949(4) 0.71008(11) 0.58589(12) 0.0563(10) Uani 1 1 d . . .
C23 C 1.0496(3) 0.74572(11) 0.60551(11) 0.0535(10) Uani 1 1 d . . .
C24 C 1.1581(4) 0.74398(13) 0.62189(15) 0.0818(14) Uani 1 1 d . . .
H24A H 1.1996 0.7204 0.6202 0.098 Uiso 1 1 calc R . .
C25 C 1.2060(4) 0.77769(16) 0.64115(17) 0.1031(18) Uani 1 1 d . . .
H25A H 1.2810 0.7772 0.6520 0.124 Uiso 1 1 calc R . .
C26 C 1.1439(4) 0.81120(13) 0.64418(15) 0.0817(14) Uani 1 1 d . . .
H26A H 1.1759 0.8335 0.6582 0.098 Uiso 1 1 calc R . .
C27 C 1.0384(3) 0.81334(10) 0.62773(12) 0.0562(10) Uani 1 1 d . . .
C28 C 0.9917(3) 0.78059(10) 0.60860(11) 0.0501(9) Uani 1 1 d . . .
H28A H 0.9174 0.7819 0.5972 0.060 Uiso 1 1 calc R . .
C29 C 0.9713(4) 0.84993(11) 0.63255(12) 0.0601(11) Uani 1 1 d . . .
C30 C 0.7506(3) 0.60096(10) 0.58905(13) 0.0491(9) Uani 1 1 d . . .
C31 C 0.7045(3) 0.58067(9) 0.62629(11) 0.0495(9) Uani 1 1 d . . .
C32 C 0.7042(3) 0.59851(10) 0.66550(12) 0.0646(11) Uani 1 1 d . . .
H32A H 0.7388 0.6234 0.6701 0.078 Uiso 1 1 calc R . .
C33 C 0.6535(4) 0.57995(11) 0.69777(12) 0.0745(13) Uani 1 1 d . . .
H33A H 0.6527 0.5924 0.7244 0.089 Uiso 1 1 calc R . .
C34 C 0.6043(3) 0.54378(11) 0.69182(12) 0.0615(11) Uani 1 1 d . . .
H34A H 0.5696 0.5314 0.7142 0.074 Uiso 1 1 calc R . .
C35 C 0.6052(3) 0.52521(9) 0.65295(11) 0.0464(9) Uani 1 1 d . . .
C36 C 0.6556(3) 0.54382(9) 0.62095(11) 0.0469(9) Uani 1 1 d . . .
H36A H 0.6571 0.5311 0.5945 0.056 Uiso 1 1 calc R . .
C37 C 0.5491(3) 0.48673(11) 0.64570(13) 0.0551(10) Uani 1 1 d . . .
C38 C 0.2111(4) 0.45761(11) 0.62410(13) 0.0732(12) Uani 1 1 d . . .
H38A H 0.2051 0.4623 0.6532 0.088 Uiso 1 1 calc R . .
C39 C 0.1237(4) 0.46853(11) 0.59751(13) 0.0733(12) Uani 1 1 d . . .
H39A H 0.0597 0.4801 0.6081 0.088 Uiso 1 1 calc R . .
C40 C 0.1297(4) 0.46246(10) 0.55441(13) 0.0659(11) Uani 1 1 d . . .
C41 C 0.2283(4) 0.44628(11) 0.54187(13) 0.0639(11) Uani 1 1 d . . .
H41A H 0.2386 0.4427 0.5129 0.077 Uiso 1 1 calc R . .
C42 C 0.3105(3) 0.43552(11) 0.57120(13) 0.0620(11) Uani 1 1 d . . .
H42A H 0.3753 0.4236 0.5615 0.074 Uiso 1 1 calc R . .
C43 C 0.0467(4) 0.46751(14) 0.48065(14) 0.0925(15) Uani 1 1 d . . .
H43A H 0.1124 0.4519 0.4740 0.111 Uiso 1 1 calc R . .
H43B H -0.0201 0.4542 0.4681 0.111 Uiso 1 1 calc R . .
C44 C -0.0546(4) 0.49360(15) 0.53651(15) 0.0969(16) Uani 1 1 d . . .
H44A H -0.1233 0.4808 0.5248 0.116 Uiso 1 1 calc R . .
H44B H -0.0586 0.4953 0.5673 0.116 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O5 1.938(2) . ?
Zn1 O1 1.956(2) . ?
Zn1 N1 1.994(3) . ?
Zn1 N5 2.042(3) . ?
Zn2 O3 1.944(3) 3_445 ?
Zn2 O8 1.990(2) . ?
Zn2 N7 2.001(3) . ?
Zn2 N4 2.035(3) 6_466 ?
O1 C22 1.274(4) . ?
O2 C22 1.249(4) . ?
O3 C29 1.286(4) . ?
O3 Zn2 1.944(3) 3 ?
O4 C29 1.251(5) . ?
O5 C30 1.291(4) . ?
O6 C30 1.218(4) . ?
O7 C37 1.255(4) . ?
O8 C37 1.275(4) . ?
N1 C1 1.349(4) . ?
N1 C5 1.350(4) . ?
N2 C3 1.353(4) . ?
N2 C6 1.472(4) . ?
N2 C9 1.475(4) . ?
N3 C10 1.360(4) . ?
N3 C8 1.434(4) . ?
N3 C7 1.466(4) . ?
N4 C13 1.344(5) . ?
N4 C12 1.349(4) . ?
N4 Zn2 2.035(3) 6_665 ?
N5 C19 1.346(4) . ?
N5 C15 1.351(4) . ?
N6 C17 1.360(4) . ?
N6 C21 1.430(5) . ?
N6 C20 1.438(4) . ?
N7 C42 1.336(5) . ?
N7 C38 1.346(5) . ?
N8 C40 1.380(5) . ?
N8 C44 1.444(5) . ?
N8 C43 1.484(5) . ?
C1 C2 1.377(5) . ?
C2 C3 1.387(5) . ?
C3 C4 1.421(5) . ?
C4 C5 1.369(5) . ?
C6 C7 1.470(5) . ?
C8 C9 1.504(5) . ?
C10 C14 1.384(5) . ?
C10 C11 1.390(5) . ?
C11 C12 1.365(5) . ?
C13 C14 1.352(5) . ?
C15 C16 1.354(5) . ?
C16 C17 1.411(4) . ?
C17 C18 1.391(5) . ?
C18 C19 1.347(4) . ?
C20 C21 1.308(6) 7_566 ?
C21 C20 1.308(5) 7_566 ?
C22 C23 1.499(5) . ?
C23 C24 1.383(5) . ?
C23 C28 1.384(5) . ?
C24 C25 1.409(6) . ?
C25 C26 1.371(6) . ?
C26 C27 1.351(5) . ?
C27 C28 1.375(4) . ?
C27 C29 1.499(5) . ?
C30 C31 1.511(5) . ?
C31 C36 1.391(4) . ?
C31 C32 1.392(5) . ?
C32 C33 1.384(5) . ?
C33 C34 1.374(5) . ?
C34 C35 1.394(5) . ?
C35 C36 1.377(4) . ?
C35 C37 1.485(5) . ?
C38 C39 1.366(5) . ?
C39 C40 1.399(5) . ?
C40 C41 1.394(5) . ?
C41 C42 1.373(5) . ?
C43 C44 1.437(6) 5_566 ?
C44 C43 1.437(6) 5_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
O5 Zn1 O1 105.53(10) . . ?
O5 Zn1 N1 126.30(11) . . ?
O1 Zn1 N1 111.62(10) . . ?
O5 Zn1 N5 105.55(11) . . ?
O1 Zn1 N5 98.69(11) . . ?
N1 Zn1 N5 105.57(12) . . ?
O3 Zn2 O8 114.55(11) 3_445 . ?
O3 Zn2 N7 123.72(13) 3_445 . ?
O8 Zn2 N7 104.39(11) . . ?
O3 Zn2 N4 108.83(12) 3_445 6_466 ?
O8 Zn2 N4 97.51(11) . 6_466 ?
N7 Zn2 N4 104.31(13) . 6_466 ?
C22 O1 Zn1 113.6(2) . . ?
C29 O3 Zn2 109.8(3) . 3 ?
C30 O5 Zn1 113.8(2) . . ?
C37 O8 Zn2 107.7(2) . . ?
C1 N1 C5 116.5(3) . . ?
C1 N1 Zn1 122.3(2) . . ?
C5 N1 Zn1 121.2(3) . . ?
C3 N2 C6 121.6(3) . . ?
C3 N2 C9 122.1(3) . . ?
C6 N2 C9 115.9(3) . . ?
C10 N3 C8 122.3(3) . . ?
C10 N3 C7 121.1(3) . . ?
C8 N3 C7 116.5(3) . . ?
C13 N4 C12 114.6(3) . . ?
C13 N4 Zn2 120.6(3) . 6_665 ?
C12 N4 Zn2 124.8(3) . 6_665 ?
C19 N5 C15 115.8(3) . . ?
C19 N5 Zn1 120.5(2) . . ?
C15 N5 Zn1 123.5(2) . . ?
C17 N6 C21 123.8(3) . . ?
C17 N6 C20 121.2(3) . . ?
C21 N6 C20 115.0(3) . . ?
C42 N7 C38 115.0(4) . . ?
C42 N7 Zn2 123.7(3) . . ?
C38 N7 Zn2 121.2(3) . . ?
C40 N8 C44 124.7(4) . . ?
C40 N8 C43 122.3(4) . . ?
C44 N8 C43 109.9(4) . . ?
N1 C1 C2 123.7(3) . . ?
C1 C2 C3 120.0(4) . . ?
N2 C3 C2 123.1(4) . . ?
N2 C3 C4 120.1(3) . . ?
C2 C3 C4 116.7(3) . . ?
C5 C4 C3 119.2(3) . . ?
N1 C5 C4 123.9(3) . . ?
C7 C6 N2 111.7(3) . . ?
N3 C7 C6 112.3(3) . . ?
N3 C8 C9 111.3(3) . . ?
N2 C9 C8 110.3(3) . . ?
N3 C10 C14 121.9(3) . . ?
N3 C10 C11 122.3(3) . . ?
C14 C10 C11 115.8(4) . . ?
C12 C11 C10 120.1(3) . . ?
N4 C12 C11 124.2(3) . . ?
N4 C13 C14 124.7(4) . . ?
C13 C14 C10 120.6(4) . . ?
N5 C15 C16 123.4(3) . . ?
C15 C16 C17 120.6(3) . . ?
N6 C17 C18 122.7(3) . . ?
N6 C17 C16 122.3(3) . . ?
C18 C17 C16 115.0(3) . . ?
C19 C18 C17 120.9(3) . . ?
N5 C19 C18 124.1(3) . . ?
C21 C20 N6 120.2(4) 7_566 . ?
C20 C21 N6 123.8(4) 7_566 . ?
O2 C22 O1 124.3(3) . . ?
O2 C22 C23 119.6(4) . . ?
O1 C22 C23 116.1(4) . . ?
C24 C23 C28 118.8(3) . . ?
C24 C23 C22 120.5(4) . . ?
C28 C23 C22 120.7(4) . . ?
C23 C24 C25 119.0(4) . . ?
C26 C25 C24 119.6(4) . . ?
C27 C26 C25 121.7(4) . . ?
C26 C27 C28 118.8(4) . . ?
C26 C27 C29 120.6(4) . . ?
C28 C27 C29 120.5(4) . . ?
C27 C28 C23 122.0(4) . . ?
O4 C29 O3 123.7(4) . . ?
O4 C29 C27 120.5(3) . . ?
O3 C29 C27 115.8(4) . . ?
O6 C30 O5 125.0(3) . . ?
O6 C30 C31 120.8(3) . . ?
O5 C30 C31 114.2(3) . . ?
C36 C31 C32 118.6(3) . . ?
C36 C31 C30 119.3(3) . . ?
C32 C31 C30 122.1(3) . . ?
C33 C32 C31 119.8(3) . . ?
C34 C33 C32 120.9(4) . . ?
C33 C34 C35 120.1(3) . . ?
C36 C35 C34 118.8(3) . . ?
C36 C35 C37 120.5(3) . . ?
C34 C35 C37 120.6(3) . . ?
C35 C36 C31 121.8(3) . . ?
O7 C37 O8 123.3(3) . . ?
O7 C37 C35 119.4(3) . . ?
O8 C37 C35 117.3(4) . . ?
N7 C38 C39 125.3(4) . . ?
C38 C39 C40 119.1(4) . . ?
N8 C40 C41 122.9(4) . . ?
N8 C40 C39 121.0(4) . . ?
C41 C40 C39 116.0(4) . . ?
C42 C41 C40 120.3(4) . . ?
N7 C42 C41 124.1(4) . . ?
C44 C43 N8 109.3(4) 5_566 . ?
C43 C44 N8 110.6(4) 5_566 . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.059
####################################################################### 
# 
# 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 1416418'
_audit_update_record             
;
2015-12-03 deposited with the CCDC.
2015-12-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H40 N8 O8 Zn2, 4(C4 H9 N O), 6(H2 O)'
_chemical_formula_sum            'C60 H88 N12 O18 Zn2'
_chemical_formula_weight         1396.16

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
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   19.5006(5)
_cell_length_b                   20.5981(6)
_cell_length_c                   18.7188(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.0640(10)
_cell_angle_gamma                90.00
_cell_volume                     6754.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9859
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      21.90

_exptl_crystal_description       PLATE
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2944
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8228
_exptl_absorpt_correction_T_max  0.8938
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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_reflns_number            108241
_diffrn_reflns_av_R_equivalents  0.0928
_diffrn_reflns_av_sigmaI/netI    0.0754
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.16
_diffrn_reflns_theta_max         26.00
_reflns_number_total             13269
_reflns_number_gt                8171
_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, 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. 
;

_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)+(0.0707P)²+23.9313P] 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         13269
_refine_ls_number_parameters     799
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1227
_refine_ls_R_factor_gt           0.0701
_refine_ls_wR_factor_ref         0.2044
_refine_ls_wR_factor_gt          0.1779
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.003
_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 0.52563(3) 0.77773(3) 1.09087(3) 0.02203(17) Uani 1 1 d . . .
Zn2 Zn -0.05935(3) 0.27416(3) 0.87236(4) 0.02437(18) Uani 1 1 d . . .
O1 O 0.5960(2) 0.73669(19) 1.0559(2) 0.0290(9) Uani 1 1 d . . .
O2 O 0.5074(2) 0.7591(2) 0.9348(2) 0.0329(10) Uani 1 1 d . . .
O3 O 0.5680(2) 0.72871(18) 0.7067(2) 0.0272(9) Uani 1 1 d . . .
O4 O 0.6617(2) 0.66058(19) 0.7210(2) 0.0294(9) Uani 1 1 d . . .
O5 O -0.0970(2) 0.2709(2) 0.7562(2) 0.0304(9) Uani 1 1 d . . .
O6 O -0.1868(2) 0.33940(19) 0.7496(2) 0.0308(9) Uani 1 1 d . . .
O7 O -0.1322(2) 0.26880(19) 0.4037(2) 0.0307(9) Uani 1 1 d . . .
O8 O -0.0463(2) 0.2389(2) 0.5224(2) 0.0303(9) Uani 1 1 d . . .
O9 O 0.6641(3) 0.0434(3) 0.7329(5) 0.105(3) Uani 1 1 d . . .
O10 O 0.8818(3) 0.8189(3) 0.7629(4) 0.0774(17) Uani 1 1 d . . .
O11 O 0.5114(4) 0.4297(3) 0.7562(3) 0.084(2) Uani 1 1 d . . .
O12 O 1.0908(5) 0.5013(4) 0.6464(7) 0.176(5) Uani 1 1 d D . .
N1 N 0.4280(2) 0.7254(2) 1.0615(3) 0.0267(10) Uani 1 1 d . . .
N2 N 0.2237(3) 0.6300(2) 1.0135(3) 0.0289(11) Uani 1 1 d . . .
N3 N 0.1042(2) 0.5375(2) 0.9813(2) 0.0251(10) Uani 1 1 d . . .
N4 N -0.0186(2) 0.3646(2) 0.9100(3) 0.0254(10) Uani 1 1 d . . .
N5 N 0.0395(3) 0.2246(2) 0.9054(3) 0.0277(10) Uani 1 1 d . . .
N6 N 0.2491(3) 0.1325(2) 0.9666(3) 0.0295(11) Uani 1 1 d . . .
N7 N 0.3754(2) 0.0474(2) 1.0049(3) 0.0263(11) Uani 1 1 d . . .
N8 N 0.4912(2) -0.1298(2) 1.0618(3) 0.0248(10) Uani 1 1 d . . .
N9 N 0.7073(3) 0.1450(3) 0.7404(3) 0.0483(15) Uani 1 1 d . . .
N10 N 0.8029(4) 0.8911(3) 0.6787(4) 0.0575(17) Uani 1 1 d . . .
N11 N 0.5538(4) 0.4808(4) 0.8705(4) 0.072(2) Uani 1 1 d . . .
N12 N 0.9781(8) 0.5048(7) 0.6334(9) 0.149(5) Uani 1 1 d . . .
C1 C 0.3815(3) 0.7052(3) 0.9885(3) 0.0312(14) Uani 1 1 d . . .
H1A H 0.3961 0.7130 0.9470 0.037 Uiso 1 1 calc R . .
C2 C 0.3133(3) 0.6736(3) 0.9696(3) 0.0319(14) Uani 1 1 d . . .
H2A H 0.2823 0.6606 0.9164 0.038 Uiso 1 1 calc R . .
C3 C 0.2897(3) 0.6607(3) 1.0290(3) 0.0266(13) Uani 1 1 d . . .
C4 C 0.3403(3) 0.6816(3) 1.1069(3) 0.0284(13) Uani 1 1 d . . .
H4A H 0.3281 0.6742 1.1501 0.034 Uiso 1 1 calc R . .
C5 C 0.4064(3) 0.7124(3) 1.1191(3) 0.0268(13) Uani 1 1 d . . .
H5A H 0.4394 0.7255 1.1718 0.032 Uiso 1 1 calc R . .
C6 C 0.2021(3) 0.6088(3) 1.0750(3) 0.0277(13) Uani 1 1 d . . .
H6A H 0.1633 0.6389 1.0769 0.033 Uiso 1 1 calc R . .
H6B H 0.2473 0.6102 1.1274 0.033 Uiso 1 1 calc R . .
C7 C 0.1702(3) 0.6130(3) 0.9320(3) 0.0282(13) Uani 1 1 d . . .
H7A H 0.1916 0.5770 0.9131 0.034 Uiso 1 1 calc R . .
H7B H 0.1631 0.6509 0.8968 0.034 Uiso 1 1 calc R . .
C8 C 0.0936(3) 0.5927(3) 0.9276(3) 0.0291(13) Uani 1 1 d . . .
H8A H 0.0704 0.6295 0.9430 0.035 Uiso 1 1 calc R . .
H8B H 0.0587 0.5802 0.8724 0.035 Uiso 1 1 calc R . .
C9 C 0.1704(3) 0.5413(3) 1.0592(3) 0.0287(13) Uani 1 1 d . . .
H9A H 0.2102 0.5107 1.0609 0.034 Uiso 1 1 calc R . .
H9B H 0.1551 0.5284 1.1011 0.034 Uiso 1 1 calc R . .
C10 C 0.0628(3) 0.4825(3) 0.9595(3) 0.0236(12) Uani 1 1 d . . .
C11 C -0.0031(3) 0.4763(3) 0.8854(3) 0.0269(13) Uani 1 1 d . . .
H11A H -0.0216 0.5125 0.8507 0.032 Uiso 1 1 calc R . .
C12 C -0.0392(3) 0.4181(3) 0.8647(3) 0.0266(13) Uani 1 1 d . . .
H12A H -0.0823 0.4151 0.8143 0.032 Uiso 1 1 calc R . .
C13 C 0.0421(3) 0.3716(3) 0.9817(3) 0.0280(13) Uani 1 1 d . . .
H13A H 0.0577 0.3350 1.0160 0.034 Uiso 1 1 calc R . .
C14 C 0.0821(3) 0.4273(3) 1.0078(3) 0.0251(12) Uani 1 1 d . . .
H14A H 0.1236 0.4289 1.0594 0.030 Uiso 1 1 calc R . .
C15 C 0.5721(3) 0.7396(3) 0.9808(3) 0.0232(12) Uani 1 1 d . . .
C16 C 0.6271(3) 0.7194(3) 0.9489(3) 0.0236(12) Uani 1 1 d . . .
C17 C 0.7020(3) 0.7020(3) 0.9996(3) 0.0294(13) Uani 1 1 d . . .
H17A H 0.7186 0.7028 1.0555 0.035 Uiso 1 1 calc R . .
C18 C 0.7516(3) 0.6839(3) 0.9699(3) 0.0354(15) Uani 1 1 d . . .
H18A H 0.8027 0.6728 1.0055 0.043 Uiso 1 1 calc R . .
C19 C 0.7286(3) 0.6813(3) 0.8886(3) 0.0292(13) Uani 1 1 d . . .
H19A H 0.7632 0.6674 0.8684 0.035 Uiso 1 1 calc R . .
C20 C 0.6541(3) 0.6994(3) 0.8367(3) 0.0221(12) Uani 1 1 d . . .
C21 C 0.6048(3) 0.7183(3) 0.8676(3) 0.0234(12) Uani 1 1 d . . .
H21A H 0.5543 0.7310 0.8324 0.028 Uiso 1 1 calc R . .
C22 C 0.6275(3) 0.6953(3) 0.7480(3) 0.0217(12) Uani 1 1 d . . .
C23 C 0.0745(3) 0.2250(3) 0.8572(3) 0.0285(13) Uani 1 1 d . . .
H23A H 0.0500 0.2473 0.8080 0.034 Uiso 1 1 calc R . .
C24 C 0.1422(3) 0.1957(3) 0.8741(3) 0.0260(12) Uani 1 1 d . . .
H24A H 0.1631 0.1975 0.8369 0.031 Uiso 1 1 calc R . .
C25 C 0.1817(3) 0.1625(3) 0.9468(3) 0.0280(13) Uani 1 1 d . . .
C26 C 0.1458(3) 0.1629(3) 0.9972(3) 0.0325(14) Uani 1 1 d . . .
H26A H 0.1690 0.1412 1.0469 0.039 Uiso 1 1 calc R . .
C27 C 0.0781(3) 0.1941(3) 0.9757(4) 0.0350(14) Uani 1 1 d . . .
H27A H 0.0566 0.1944 1.0125 0.042 Uiso 1 1 calc R . .
C28 C 0.2948(3) 0.1101(3) 1.0485(3) 0.0371(15) Uani 1 1 d . . .
H28A H 0.2708 0.0711 1.0586 0.044 Uiso 1 1 calc R . .
H28B H 0.2961 0.1444 1.0861 0.044 Uiso 1 1 calc R . .
C29 C 0.2852(3) 0.1266(3) 0.9131(3) 0.0282(13) Uani 1 1 d . . .
H29A H 0.3239 0.1612 0.9251 0.034 Uiso 1 1 calc R . .
H29B H 0.2462 0.1323 0.8575 0.034 Uiso 1 1 calc R . .
C30 C 0.3225(3) 0.0618(3) 0.9217(3) 0.0272(13) Uani 1 1 d . . .
H30A H 0.2827 0.0277 0.9016 0.033 Uiso 1 1 calc R . .
H30B H 0.3509 0.0608 0.8890 0.033 Uiso 1 1 calc R . .
C31 C 0.3751(3) 0.0942(3) 1.0625(4) 0.0372(15) Uani 1 1 d . . .
H31A H 0.4012 0.1344 1.0587 0.045 Uiso 1 1 calc R . .
H31B H 0.4036 0.0763 1.1168 0.045 Uiso 1 1 calc R . .
C32 C 0.4142(3) -0.0088(3) 1.0229(3) 0.0225(12) Uani 1 1 d . . .
C33 C 0.4096(3) -0.0534(3) 0.9659(3) 0.0254(12) Uani 1 1 d . . .
H33A H 0.3803 -0.0432 0.9113 0.030 Uiso 1 1 calc R . .
C34 C 0.4461(3) -0.1116(3) 0.9863(3) 0.0252(12) Uani 1 1 d . . .
H34A H 0.4395 -0.1411 0.9448 0.030 Uiso 1 1 calc R . .
C35 C 0.4985(3) -0.0860(3) 1.1171(3) 0.0310(14) Uani 1 1 d . . .
H35A H 0.5308 -0.0968 1.1709 0.037 Uiso 1 1 calc R . .
C36 C 0.4634(3) -0.0269(3) 1.1027(3) 0.0315(14) Uani 1 1 d . . .
H36A H 0.4717 0.0019 1.1453 0.038 Uiso 1 1 calc R . .
C37 C -0.1540(3) 0.3079(3) 0.7174(3) 0.0255(12) Uani 1 1 d . . .
C38 C -0.1780(3) 0.3136(3) 0.6298(3) 0.0248(12) Uani 1 1 d . . .
C39 C -0.2454(3) 0.3465(3) 0.5817(3) 0.0344(14) Uani 1 1 d . . .
H39A H -0.2763 0.3645 0.6043 0.041 Uiso 1 1 calc R . .
C40 C -0.2668(3) 0.3528(3) 0.5013(3) 0.0391(16) Uani 1 1 d . . .
H40A H -0.3122 0.3756 0.4687 0.047 Uiso 1 1 calc R . .
C41 C -0.2229(3) 0.3261(3) 0.4678(3) 0.0339(14) Uani 1 1 d . . .
H41A H -0.2385 0.3303 0.4122 0.041 Uiso 1 1 calc R . .
C42 C -0.1570(3) 0.2939(3) 0.5140(3) 0.0261(12) Uani 1 1 d . . .
C43 C -0.1340(3) 0.2873(3) 0.5956(3) 0.0242(12) Uani 1 1 d . . .
H43A H -0.0882 0.2647 0.6277 0.029 Uiso 1 1 calc R . .
C44 C -0.1077(3) 0.2651(3) 0.4786(3) 0.0273(13) Uani 1 1 d . . .
C45 C 0.6526(5) 0.1034(4) 0.7309(5) 0.066(2) Uani 1 1 d . . .
C46 C 0.5754(5) 0.1286(5) 0.7163(7) 0.091(3) Uani 1 1 d . . .
H46A H 0.5412 0.0920 0.7104 0.137 Uiso 1 1 calc R . .
H46B H 0.5544 0.1547 0.6675 0.137 Uiso 1 1 calc R . .
H46C H 0.5800 0.1556 0.7613 0.137 Uiso 1 1 calc R . .
C47 C 0.6995(4) 0.2143(3) 0.7405(4) 0.0486(18) Uani 1 1 d . . .
H47A H 0.6469 0.2253 0.7298 0.073 Uiso 1 1 calc R . .
H47B H 0.7114 0.2333 0.6993 0.073 Uiso 1 1 calc R . .
H47C H 0.7347 0.2315 0.7926 0.073 Uiso 1 1 calc R . .
C48 C 0.7834(4) 0.1205(4) 0.7563(5) 0.057(2) Uani 1 1 d . . .
H48A H 0.7824 0.0729 0.7548 0.086 Uiso 1 1 calc R . .
H48B H 0.8205 0.1351 0.8090 0.086 Uiso 1 1 calc R . .
H48C H 0.7979 0.1370 0.7158 0.086 Uiso 1 1 calc R . .
C49 C 0.8168(5) 0.8420(4) 0.7299(5) 0.0549(19) Uani 1 1 d . . .
C50 C 0.7535(5) 0.8157(4) 0.7451(5) 0.071(2) Uani 1 1 d . . .
H50A H 0.7726 0.7798 0.7832 0.106 Uiso 1 1 calc R . .
H50B H 0.7127 0.7999 0.6951 0.106 Uiso 1 1 calc R . .
H50C H 0.7336 0.8500 0.7671 0.106 Uiso 1 1 calc R . .
C51 C 0.7300(5) 0.9234(5) 0.6407(5) 0.082(3) Uani 1 1 d . . .
H51A H 0.6929 0.9008 0.6539 0.123 Uiso 1 1 calc R . .
H51B H 0.7123 0.9229 0.5829 0.123 Uiso 1 1 calc R . .
H51C H 0.7353 0.9684 0.6593 0.123 Uiso 1 1 calc R . .
C52 C 0.8648(6) 0.9190(5) 0.6660(6) 0.092(3) Uani 1 1 d . . .
H52A H 0.9113 0.8934 0.6945 0.139 Uiso 1 1 calc R . .
H52B H 0.8737 0.9638 0.6857 0.139 Uiso 1 1 calc R . .
H52C H 0.8513 0.9188 0.6090 0.139 Uiso 1 1 calc R . .
C53 C 0.5055(4) 0.4404(4) 0.8164(5) 0.0520(19) Uani 1 1 d . . .
C54 C 0.4448(6) 0.4074(5) 0.8309(9) 0.130(5) Uani 1 1 d . . .
H54A H 0.4140 0.3801 0.7851 0.196 Uiso 1 1 calc R . .
H54B H 0.4121 0.4401 0.8386 0.196 Uiso 1 1 calc R . .
H54C H 0.4685 0.3803 0.8787 0.196 Uiso 1 1 calc R . .
C55 C 0.5490(11) 0.4974(8) 0.9417(8) 0.199(8) Uani 1 1 d . . .
H55A H 0.5065 0.4737 0.9443 0.298 Uiso 1 1 calc R . .
H55B H 0.5402 0.5442 0.9424 0.298 Uiso 1 1 calc R . .
H55C H 0.5968 0.4857 0.9876 0.298 Uiso 1 1 calc R . .
C56 C 0.6141(5) 0.5108(6) 0.8568(8) 0.123(5) Uani 1 1 d . . .
H56A H 0.6117 0.4953 0.8063 0.184 Uiso 1 1 calc R . .
H56B H 0.6637 0.4995 0.9002 0.184 Uiso 1 1 calc R . .
H56C H 0.6077 0.5581 0.8546 0.184 Uiso 1 1 calc R . .
C57 C 1.0143(13) 0.4845(6) 0.6156(11) 0.196(11) Uani 1 1 d D . .
C58 C 1.0044(7) 0.4232(6) 0.5688(8) 0.153(6) Uani 1 1 d D . .
H58A H 0.9506 0.4101 0.5452 0.230 Uiso 1 1 calc R . .
H58B H 1.0359 0.3888 0.6040 0.230 Uiso 1 1 calc R . .
H58C H 1.0201 0.4308 0.5264 0.230 Uiso 1 1 calc R . .
C59 C 0.8951(6) 0.4870(6) 0.6024(9) 0.141(6) Uani 1 1 d . . .
H59A H 0.8844 0.4486 0.5682 0.211 Uiso 1 1 calc R . .
H59B H 0.8635 0.5233 0.5716 0.211 Uiso 1 1 calc R . .
H59C H 0.8834 0.4775 0.6471 0.211 Uiso 1 1 calc R . .
C60 C 1.0043(6) 0.5675(4) 0.6890(5) 0.081(3) Uani 1 1 d . . .
H60A H 1.0585 0.5758 0.7048 0.121 Uiso 1 1 calc R . .
H60B H 0.9963 0.5601 0.7365 0.121 Uiso 1 1 calc R . .
H60C H 0.9742 0.6050 0.6598 0.121 Uiso 1 1 calc R . .
O1W O 0.5699(3) 0.3338(2) 0.7011(3) 0.0522(12) Uiso 1 1 d . . .
O2W O 0.6942(2) 0.4199(2) 0.7284(3) 0.0432(11) Uiso 1 1 d . . .
O3W O 0.7458(3) 0.5472(2) 0.7855(3) 0.0498(12) Uiso 1 1 d . . .
O4W O 0.8781(3) 0.5850(2) 0.7685(3) 0.0586(14) Uiso 1 1 d . . .
O5W O 0.9208(3) 0.7062(3) 0.8387(4) 0.0787(17) Uiso 1 1 d . . .
O6W O 0.7755(4) 0.9603(3) 0.8447(4) 0.098(2) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.953(4) . ?
Zn1 O3 1.956(4) 4_576 ?
Zn1 N8 2.013(5) 1_565 ?
Zn1 N1 2.043(4) . ?
Zn2 O5 1.968(4) . ?
Zn2 O7 1.968(4) 4_566 ?
Zn2 N5 2.023(4) . ?
Zn2 N4 2.026(5) . ?
O1 C15 1.275(6) . ?
O2 C15 1.241(6) . ?
O3 C22 1.276(6) . ?
O3 Zn1 1.956(4) 4_575 ?
O4 C22 1.227(6) . ?
O5 C37 1.278(6) . ?
O6 C37 1.238(6) . ?
O7 C44 1.269(6) . ?
O7 Zn2 1.968(4) 4_565 ?
O8 C44 1.239(6) . ?
O9 C45 1.255(9) . ?
O10 C49 1.236(9) . ?
O11 C53 1.204(9) . ?
O12 C57 1.39(2) . ?
N1 C1 1.331(7) . ?
N1 C5 1.346(7) . ?
N2 C3 1.347(7) . ?
N2 C6 1.456(7) . ?
N2 C7 1.461(6) . ?
N3 C10 1.345(7) . ?
N3 C9 1.464(6) . ?
N3 C8 1.471(7) . ?
N4 C12 1.342(7) . ?
N4 C13 1.351(7) . ?
N5 C23 1.349(7) . ?
N5 C27 1.350(7) . ?
N6 C25 1.348(7) . ?
N6 C29 1.461(7) . ?
N6 C28 1.467(7) . ?
N7 C32 1.342(7) . ?
N7 C31 1.447(7) . ?
N7 C30 1.471(6) . ?
N8 C35 1.332(7) . ?
N8 C34 1.350(7) . ?
N8 Zn1 2.013(5) 1_545 ?
N9 C45 1.317(10) . ?
N9 C47 1.436(8) . ?
N9 C48 1.468(8) . ?
N10 C49 1.335(9) . ?
N10 C51 1.443(10) . ?
N10 C52 1.448(10) . ?
N11 C53 1.329(10) . ?
N11 C55 1.420(12) . ?
N11 C56 1.446(12) . ?
N12 C57 0.994(14) . ?
N12 C59 1.506(15) . ?
N12 C60 1.593(17) . ?
C1 C2 1.379(8) . ?
C2 C3 1.402(7) . ?
C3 C4 1.421(7) . ?
C4 C5 1.363(7) . ?
C6 C9 1.498(8) . ?
C7 C8 1.518(7) . ?
C10 C14 1.398(7) . ?
C10 C11 1.423(7) . ?
C11 C12 1.357(8) . ?
C13 C14 1.352(8) . ?
C15 C16 1.498(7) . ?
C16 C21 1.386(7) . ?
C16 C17 1.394(7) . ?
C17 C18 1.363(8) . ?
C18 C19 1.386(7) . ?
C19 C20 1.398(7) . ?
C20 C21 1.379(7) . ?
C20 C22 1.508(7) . ?
C23 C24 1.356(8) . ?
C24 C25 1.411(7) . ?
C25 C26 1.401(8) . ?
C26 C27 1.360(8) . ?
C28 C31 1.506(8) . ?
C29 C30 1.496(8) . ?
C32 C33 1.381(7) . ?
C32 C36 1.425(7) . ?
C33 C34 1.359(8) . ?
C35 C36 1.365(8) . ?
C37 C38 1.498(7) . ?
C38 C43 1.387(7) . ?
C38 C39 1.399(8) . ?
C39 C40 1.380(8) . ?
C40 C41 1.379(8) . ?
C41 C42 1.365(8) . ?
C42 C43 1.397(7) . ?
C42 C44 1.509(7) . ?
C45 C46 1.500(11) . ?
C49 C50 1.486(10) . ?
C53 C54 1.489(11) . ?
C57 C58 1.501(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O3 108.94(15) . 4_576 ?
O1 Zn1 N8 121.30(17) . 1_565 ?
O3 Zn1 N8 106.97(17) 4_576 1_565 ?
O1 Zn1 N1 112.97(17) . . ?
O3 Zn1 N1 98.80(16) 4_576 . ?
N8 Zn1 N1 105.41(18) 1_565 . ?
O5 Zn2 O7 110.26(16) . 4_566 ?
O5 Zn2 N5 99.39(17) . . ?
O7 Zn2 N5 113.43(18) 4_566 . ?
O5 Zn2 N4 108.35(17) . . ?
O7 Zn2 N4 122.23(17) 4_566 . ?
N5 Zn2 N4 100.50(18) . . ?
C15 O1 Zn1 112.3(3) . . ?
C22 O3 Zn1 117.6(3) . 4_575 ?
C37 O5 Zn2 114.6(3) . . ?
C44 O7 Zn2 109.4(3) . 4_565 ?
C1 N1 C5 116.7(5) . . ?
C1 N1 Zn1 125.1(4) . . ?
C5 N1 Zn1 118.2(4) . . ?
C3 N2 C6 123.5(4) . . ?
C3 N2 C7 120.9(4) . . ?
C6 N2 C7 115.6(4) . . ?
C10 N3 C9 119.7(4) . . ?
C10 N3 C8 123.9(4) . . ?
C9 N3 C8 115.9(4) . . ?
C12 N4 C13 115.4(5) . . ?
C12 N4 Zn2 125.0(4) . . ?
C13 N4 Zn2 118.8(4) . . ?
C23 N5 C27 115.2(5) . . ?
C23 N5 Zn2 119.1(4) . . ?
C27 N5 Zn2 125.5(4) . . ?
C25 N6 C29 123.6(5) . . ?
C25 N6 C28 120.3(5) . . ?
C29 N6 C28 115.8(4) . . ?
C32 N7 C31 125.0(5) . . ?
C32 N7 C30 119.6(4) . . ?
C31 N7 C30 115.1(4) . . ?
C35 N8 C34 115.0(5) . . ?
C35 N8 Zn1 121.4(4) . 1_545 ?
C34 N8 Zn1 122.2(4) . 1_545 ?
C45 N9 C47 124.4(7) . . ?
C45 N9 C48 119.3(6) . . ?
C47 N9 C48 116.2(6) . . ?
C49 N10 C51 123.3(7) . . ?
C49 N10 C52 119.8(7) . . ?
C51 N10 C52 116.6(7) . . ?
C53 N11 C55 123.2(11) . . ?
C53 N11 C56 119.5(8) . . ?
C55 N11 C56 117.3(11) . . ?
C57 N12 C59 125(2) . . ?
C57 N12 C60 119.3(16) . . ?
C59 N12 C60 115.5(11) . . ?
N1 C1 C2 123.7(5) . . ?
C1 C2 C3 120.2(5) . . ?
N2 C3 C2 122.3(5) . . ?
N2 C3 C4 122.0(5) . . ?
C2 C3 C4 115.7(5) . . ?
C5 C4 C3 119.4(5) . . ?
N1 C5 C4 124.4(5) . . ?
N2 C6 C9 111.0(5) . . ?
N2 C7 C8 110.9(4) . . ?
N3 C8 C7 109.7(4) . . ?
N3 C9 C6 110.7(5) . . ?
N3 C10 C14 122.2(5) . . ?
N3 C10 C11 122.4(5) . . ?
C14 C10 C11 115.3(5) . . ?
C12 C11 C10 119.4(5) . . ?
N4 C12 C11 124.8(5) . . ?
N4 C13 C14 124.3(5) . . ?
C13 C14 C10 120.5(5) . . ?
O2 C15 O1 123.3(5) . . ?
O2 C15 C16 120.1(5) . . ?
O1 C15 C16 116.6(5) . . ?
C21 C16 C17 118.2(5) . . ?
C21 C16 C15 120.5(5) . . ?
C17 C16 C15 121.3(5) . . ?
C18 C17 C16 120.8(5) . . ?
C17 C18 C19 120.9(5) . . ?
C18 C19 C20 119.3(5) . . ?
C21 C20 C19 119.1(5) . . ?
C21 C20 C22 120.8(5) . . ?
C19 C20 C22 120.0(5) . . ?
C20 C21 C16 121.7(5) . . ?
O4 C22 O3 125.3(5) . . ?
O4 C22 C20 119.9(5) . . ?
O3 C22 C20 114.7(4) . . ?
N5 C23 C24 124.6(5) . . ?
C23 C24 C25 120.3(5) . . ?
N6 C25 C26 122.2(5) . . ?
N6 C25 C24 122.8(5) . . ?
C26 C25 C24 115.0(5) . . ?
C27 C26 C25 120.8(5) . . ?
N5 C27 C26 124.0(5) . . ?
N6 C28 C31 111.1(5) . . ?
N6 C29 C30 111.0(5) . . ?
N7 C30 C29 112.0(4) . . ?
N7 C31 C28 111.1(5) . . ?
N7 C32 C33 122.9(5) . . ?
N7 C32 C36 122.3(5) . . ?
C33 C32 C36 114.8(5) . . ?
C34 C33 C32 121.5(5) . . ?
N8 C34 C33 124.0(5) . . ?
N8 C35 C36 125.2(5) . . ?
C35 C36 C32 119.3(5) . . ?
O6 C37 O5 122.8(5) . . ?
O6 C37 C38 120.8(5) . . ?
O5 C37 C38 116.4(5) . . ?
C43 C38 C39 119.3(5) . . ?
C43 C38 C37 121.0(5) . . ?
C39 C38 C37 119.7(5) . . ?
C40 C39 C38 119.7(5) . . ?
C41 C40 C39 120.6(6) . . ?
C42 C41 C40 120.3(5) . . ?
C41 C42 C43 120.1(5) . . ?
C41 C42 C44 121.1(5) . . ?
C43 C42 C44 118.8(5) . . ?
C38 C43 C42 120.0(5) . . ?
O8 C44 O7 122.9(5) . . ?
O8 C44 C42 119.8(5) . . ?
O7 C44 C42 117.3(5) . . ?
O9 C45 N9 120.9(8) . . ?
O9 C45 C46 119.9(8) . . ?
N9 C45 C46 119.2(8) . . ?
O10 C49 N10 119.4(8) . . ?
O10 C49 C50 121.2(8) . . ?
N10 C49 C50 119.3(7) . . ?
O11 C53 N11 120.0(8) . . ?
O11 C53 C54 119.8(9) . . ?
N11 C53 C54 120.1(9) . . ?
N12 C57 O12 123.2(16) . . ?
N12 C57 C58 128(2) . . ?
O12 C57 C58 106.9(11) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.947
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.109
####################################################################### 
# 
# 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_2a
_database_code_depnum_ccdc_archive 'CCDC 1416419'
_audit_update_record             
;
2015-12-03 deposited with the CCDC.
2015-12-09 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT602_2a                  
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info
RESPONSE: Since the lattice solvent molecules are highly disordered, the contribution of solvent electron density was removed by the SQUEEZE routine in PLATON.
;

# Added during the CSD deposition process: Thursday 3rd of December 2015 09:14:38 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H20 N4 O4 Zn'
_chemical_formula_sum            'C22 H20 N4 O4 Zn'
_chemical_formula_weight         469.79

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           Orthorhombic
_symmetry_space_group_name_H-M   Pbca
_symmetry_space_group_name_Hall  '-P 2ac 2ab'

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

_cell_length_a                   18.6866(13)
_cell_length_b                   15.8553(12)
_cell_length_c                   22.302(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6607.6(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9929
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      27.21

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.944
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1936
_exptl_absorpt_coefficient_mu    0.767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8226
_exptl_absorpt_correction_T_max  0.9096
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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_reflns_number            57668
_diffrn_reflns_av_R_equivalents  0.1110
_diffrn_reflns_av_sigmaI/netI    0.1790
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.83
_diffrn_reflns_theta_max         26.00
_reflns_number_total             6101
_reflns_number_gt                2514
_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, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          SQUEEZE

_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)+(0.1903P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6101
_refine_ls_number_parameters     280
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.2215
_refine_ls_R_factor_gt           0.1201
_refine_ls_wR_factor_ref         0.3491
_refine_ls_wR_factor_gt          0.3174
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 1.07882(4) 1.06649(6) 0.28056(5) 0.0487(5) Uani 1 1 d . . .
O1 O 1.0125(2) 1.1504(4) 0.2438(3) 0.067(2) Uani 1 1 d . . .
O2 O 0.9283(2) 1.0626(3) 0.2817(3) 0.0465(16) Uani 1 1 d . . .
O3 O 0.6783(3) 1.1010(5) 0.2264(3) 0.068(2) Uani 1 1 d . . .
O4 O 0.6434(3) 1.2105(4) 0.1701(4) 0.087(3) Uani 1 1 d . . .
N1 N 1.0779(3) 0.9622(4) 0.2271(3) 0.048(2) Uani 1 1 d . . .
N2 N 1.0781(3) 0.7477(4) 0.1168(4) 0.050(2) Uani 1 1 d . . .
N3 N 1.0721(3) 0.6262(4) 0.0235(4) 0.053(2) Uani 1 1 d . . .
N4 N 1.0711(3) 0.4855(5) -0.1355(4) 0.056(2) Uani 1 1 d . . .
C1 C 1.0213(5) 0.9144(5) 0.2175(5) 0.055(3) Uani 1 1 d . . .
H1A H 0.9783 0.9296 0.2374 0.066 Uiso 1 1 calc R . .
C2 C 1.0193(4) 0.8465(6) 0.1823(5) 0.059(3) Uani 1 1 d . . .
H2A H 0.9755 0.8167 0.1780 0.070 Uiso 1 1 calc R . .
C3 C 1.0769(4) 0.8192(5) 0.1531(5) 0.052(3) Uani 1 1 d . . .
C4 C 1.1421(4) 0.8632(6) 0.1670(5) 0.066(3) Uani 1 1 d . . .
H4A H 1.1872 0.8422 0.1541 0.079 Uiso 1 1 calc R . .
C5 C 1.1372(5) 0.9357(6) 0.1990(6) 0.085(4) Uani 1 1 d . . .
H5A H 1.1787 0.9700 0.2018 0.103 Uiso 1 1 calc R . .
C6 C 1.1428(4) 0.7157(6) 0.0909(5) 0.074(3) Uani 1 1 d . . .
H6A H 1.1626 0.7585 0.0631 0.088 Uiso 1 1 calc R . .
H6B H 1.1783 0.7065 0.1232 0.088 Uiso 1 1 calc R . .
C7 C 1.0142(5) 0.7030(6) 0.1022(5) 0.072(3) Uani 1 1 d . . .
H7A H 0.9722 0.7382 0.1125 0.087 Uiso 1 1 calc R . .
H7B H 1.0117 0.6508 0.1265 0.087 Uiso 1 1 calc R . .
C8 C 1.0113(4) 0.6804(6) 0.0371(5) 0.062(3) Uani 1 1 d U . .
H8A H 0.9660 0.6506 0.0281 0.074 Uiso 1 1 calc R . .
H8B H 1.0133 0.7322 0.0124 0.074 Uiso 1 1 calc R . .
C9 C 1.1325(6) 0.6393(8) 0.0594(7) 0.140(7) Uani 1 1 d . . .
H9A H 1.1749 0.6314 0.0334 0.168 Uiso 1 1 calc R . .
H9B H 1.1334 0.5934 0.0894 0.168 Uiso 1 1 calc R . .
C10 C 1.0703(4) 0.5794(5) -0.0281(5) 0.047(2) Uani 1 1 d . . .
C11 C 1.0140(4) 0.5766(6) -0.0690(5) 0.064(3) Uani 1 1 d . . .
H11A H 0.9721 0.6080 -0.0599 0.077 Uiso 1 1 calc R . .
C12 C 1.0148(4) 0.5333(6) -0.1193(5) 0.059(3) Uani 1 1 d . . .
H12A H 0.9744 0.5359 -0.1451 0.071 Uiso 1 1 calc R . .
C13 C 1.1228(5) 0.4834(6) -0.0951(6) 0.086(4) Uani 1 1 d . . .
H13A H 1.1629 0.4492 -0.1048 0.104 Uiso 1 1 calc R . .
C14 C 1.1260(5) 0.5234(6) -0.0418(6) 0.073(3) Uani 1 1 d . . .
H14A H 1.1644 0.5140 -0.0147 0.088 Uiso 1 1 calc R . .
C15 C 0.9482(6) 1.1271(8) 0.2555(6) 0.080(3) Uani 1 1 d U . .
C16 C 0.8927(4) 1.1783(5) 0.2208(4) 0.041(2) Uani 1 1 d . . .
C17 C 0.9115(4) 1.2524(4) 0.1902(4) 0.040(2) Uani 1 1 d U . .
H17A H 0.9595 1.2714 0.1871 0.048 Uiso 1 1 calc R . .
C18 C 0.8558(4) 1.2950(5) 0.1653(5) 0.064(3) Uani 1 1 d . . .
H18A H 0.8671 1.3451 0.1439 0.077 Uiso 1 1 calc R . .
C19 C 0.7864(4) 1.2735(5) 0.1678(5) 0.065(3) Uani 1 1 d . . .
H19A H 0.7511 1.3088 0.1502 0.078 Uiso 1 1 calc R . .
C20 C 0.7666(4) 1.2000(5) 0.1961(5) 0.058(3) Uani 1 1 d . . .
C21 C 0.8215(4) 1.1531(5) 0.2257(4) 0.048(2) Uani 1 1 d . . .
H21A H 0.8095 1.1047 0.2487 0.058 Uiso 1 1 calc R . .
C22 C 0.6930(4) 1.1726(7) 0.1993(6) 0.076(3) 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 O3 1.944(5) 6_656 ?
Zn1 O1 1.996(6) . ?
Zn1 N1 2.038(7) . ?
Zn1 N4 2.051(8) 7_576 ?
O1 C15 1.282(12) . ?
O2 C15 1.237(13) . ?
O3 C22 1.315(12) . ?
O3 Zn1 1.944(5) 6_556 ?
O4 C22 1.281(10) . ?
N1 C1 1.319(10) . ?
N1 C5 1.340(11) . ?
N2 C3 1.393(11) . ?
N2 C7 1.427(9) . ?
N2 C6 1.432(10) . ?
N3 C10 1.370(11) . ?
N3 C9 1.398(12) . ?
N3 C8 1.458(10) . ?
N4 C13 1.322(11) . ?
N4 C12 1.345(10) . ?
N4 Zn1 2.051(8) 7_575 ?
C1 C2 1.333(11) . ?
C2 C3 1.331(11) . ?
C3 C4 1.437(10) . ?
C4 C5 1.356(12) . ?
C6 C9 1.414(12) . ?
C7 C8 1.496(12) . ?
C10 C11 1.393(12) . ?
C10 C14 1.402(12) . ?
C11 C12 1.316(12) . ?
C13 C14 1.348(15) . ?
C15 C16 1.528(14) . ?
C16 C21 1.393(10) . ?
C16 C17 1.404(11) . ?
C17 C18 1.359(10) . ?
C18 C19 1.342(10) . ?
C19 C20 1.376(11) . ?
C20 C21 1.429(11) . ?
C20 C22 1.445(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Zn1 O1 112.0(3) 6_656 . ?
O3 Zn1 N1 100.9(3) 6_656 . ?
O1 Zn1 N1 107.2(3) . . ?
O3 Zn1 N4 104.6(3) 6_656 7_576 ?
O1 Zn1 N4 126.9(3) . 7_576 ?
N1 Zn1 N4 101.9(3) . 7_576 ?
C15 O1 Zn1 107.8(7) . . ?
C22 O3 Zn1 113.9(5) . 6_556 ?
C1 N1 C5 113.9(8) . . ?
C1 N1 Zn1 124.6(6) . . ?
C5 N1 Zn1 121.4(5) . . ?
C3 N2 C7 121.6(6) . . ?
C3 N2 C6 122.4(6) . . ?
C7 N2 C6 116.0(7) . . ?
C10 N3 C9 125.5(8) . . ?
C10 N3 C8 118.4(7) . . ?
C9 N3 C8 115.0(8) . . ?
C13 N4 C12 113.8(9) . . ?
C13 N4 Zn1 124.1(7) . 7_575 ?
C12 N4 Zn1 121.7(6) . 7_575 ?
N1 C1 C2 125.6(8) . . ?
C3 C2 C1 121.9(8) . . ?
C2 C3 N2 124.2(7) . . ?
C2 C3 C4 115.0(9) . . ?
N2 C3 C4 120.4(7) . . ?
C5 C4 C3 117.9(8) . . ?
N1 C5 C4 124.7(8) . . ?
C9 C6 N2 112.9(8) . . ?
N2 C7 C8 111.7(7) . . ?
N3 C8 C7 108.3(8) . . ?
N3 C9 C6 121.4(9) . . ?
N3 C10 C11 125.8(8) . . ?
N3 C10 C14 120.6(8) . . ?
C11 C10 C14 113.4(9) . . ?
C12 C11 C10 124.5(8) . . ?
C11 C12 N4 122.1(8) . . ?
N4 C13 C14 128.4(9) . . ?
C13 C14 C10 117.2(9) . . ?
O2 C15 O1 128.1(10) . . ?
O2 C15 C16 118.3(10) . . ?
O1 C15 C16 112.3(11) . . ?
C21 C16 C17 121.2(7) . . ?
C21 C16 C15 117.1(9) . . ?
C17 C16 C15 121.4(8) . . ?
C18 C17 C16 115.0(7) . . ?
C19 C18 C17 126.6(8) . . ?
C18 C19 C20 119.6(8) . . ?
C19 C20 C21 117.4(7) . . ?
C19 C20 C22 122.2(8) . . ?
C21 C20 C22 120.3(9) . . ?
C16 C21 C20 119.9(8) . . ?
O4 C22 O3 119.2(8) . . ?
O4 C22 C20 121.5(11) . . ?
O3 C22 C20 118.7(8) . . ?

_diffrn_measured_fraction_theta_max 0.940
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.940
_refine_diff_density_max         1.652
_refine_diff_density_min         -1.364
_refine_diff_density_rms         0.136
####################################################################### 
# 
# 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 1416420'
_audit_update_record             
;
2015-12-03 deposited with the CCDC.
2015-12-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H20 N4 O4 Zn, 2.5(C6 H6)'
_chemical_formula_sum            'C37 H35 N4 O4 Zn'
_chemical_formula_weight         665.06

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
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   9.987(4)
_cell_length_b                   22.605(12)
_cell_length_c                   17.815(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 121.513(17)
_cell_angle_gamma                90.00
_cell_volume                     3429(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3343
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      22.21

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1388
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8753
_exptl_absorpt_correction_T_max  0.9515
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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_reflns_number            24532
_diffrn_reflns_av_R_equivalents  0.0949
_diffrn_reflns_av_sigmaI/netI    0.1221
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.62
_diffrn_reflns_theta_max         26.00
_reflns_number_total             6730
_reflns_number_gt                3453
_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, 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. 
;

_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)+(0.0628P)²+2.9681P] 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         6730
_refine_ls_number_parameters     415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1547
_refine_ls_R_factor_gt           0.0677
_refine_ls_wR_factor_ref         0.1801
_refine_ls_wR_factor_gt          0.1388
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_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
N4 N 0.6361(5) 1.23895(19) 0.1227(2) 0.0472(11) Uani 1 1 d . . .
C13 C 0.4872(6) 1.2201(3) 0.0895(3) 0.0540(15) Uani 1 1 d . . .
Zn1 Zn 0.29620(6) 0.78757(3) 0.44820(3) 0.0446(2) Uani 1 1 d . . .
O1 O 0.3678(4) 0.74737(17) 0.5592(2) 0.0529(10) Uani 1 1 d . . .
O2 O 0.6035(4) 0.78218(16) 0.5959(2) 0.0491(9) Uani 1 1 d . . .
O3 O 1.0671(3) 0.71793(17) 0.87295(19) 0.0489(9) Uani 1 1 d . . .
O4 O 1.0484(4) 0.6542(2) 0.9638(2) 0.0712(12) Uani 1 1 d . . .
N1 N 0.3498(5) 0.8707(2) 0.4286(2) 0.0485(12) Uani 1 1 d . . .
N2 N 0.4431(4) 1.02998(19) 0.3390(2) 0.0451(11) Uani 1 1 d . . .
N3 N 0.5091(5) 1.1319(2) 0.2682(3) 0.0575(13) Uani 1 1 d . . .
C1 C 0.4922(6) 0.8971(2) 0.4697(3) 0.0450(13) Uani 1 1 d . . .
H1A H 0.5743 0.8784 0.5211 0.054 Uiso 1 1 calc R . .
C2 C 0.5274(6) 0.9478(2) 0.4438(3) 0.0427(13) Uani 1 1 d . . .
H2A H 0.6309 0.9633 0.4773 0.051 Uiso 1 1 calc R . .
C3 C 0.4121(5) 0.9785(2) 0.3673(3) 0.0404(12) Uani 1 1 d . . .
C4 C 0.2647(6) 0.9511(3) 0.3256(3) 0.0558(16) Uani 1 1 d . . .
H4A H 0.1803 0.9688 0.2741 0.067 Uiso 1 1 calc R . .
C5 C 0.2380(6) 0.9002(3) 0.3561(4) 0.0599(16) Uani 1 1 d . . .
H5A H 0.1348 0.8842 0.3249 0.072 Uiso 1 1 calc R . .
C6 C 0.3289(6) 1.0519(3) 0.2486(3) 0.0582(16) Uani 1 1 d . . .
H6A H 0.3449 1.0304 0.2055 0.070 Uiso 1 1 calc R . .
H6B H 0.2206 1.0439 0.2344 0.070 Uiso 1 1 calc R . .
C7 C 0.6050(5) 1.0481(3) 0.3695(3) 0.0502(14) Uani 1 1 d . . .
H7A H 0.6422 1.0264 0.3356 0.060 Uiso 1 1 calc R . .
H7B H 0.6738 1.0373 0.4323 0.060 Uiso 1 1 calc R . .
C8 C 0.6181(6) 1.1128(3) 0.3592(3) 0.0545(16) Uani 1 1 d . . .
H8A H 0.5946 1.1346 0.3993 0.065 Uiso 1 1 calc R . .
H8B H 0.7270 1.1224 0.3760 0.065 Uiso 1 1 calc R . .
C9 C 0.3480(6) 1.1166(3) 0.2411(3) 0.0583(16) Uani 1 1 d . . .
H9A H 0.2766 1.1292 0.1793 0.070 Uiso 1 1 calc R . .
H9B H 0.3180 1.1384 0.2783 0.070 Uiso 1 1 calc R . .
C10 C 0.5478(6) 1.1683(2) 0.2223(3) 0.0459(14) Uani 1 1 d . . .
C11 C 0.7021(6) 1.1908(3) 0.2570(3) 0.0555(15) Uani 1 1 d . . .
H11A H 0.7809 1.1826 0.3164 0.067 Uiso 1 1 calc R . .
C12 C 0.7382(6) 1.2237(2) 0.2070(3) 0.0564(16) Uani 1 1 d . . .
H12A H 0.8435 1.2370 0.2330 0.068 Uiso 1 1 calc R . .
H13A H 0.4110 1.2310 0.0309 0.068 Uiso 1 1 d R . .
C14 C 0.4391(6) 1.1865(3) 0.1351(3) 0.0558(16) Uani 1 1 d . . .
H14A H 0.3319 1.1754 0.1080 0.067 Uiso 1 1 calc R . .
C15 C 0.5181(6) 0.7514(3) 0.6115(3) 0.0447(13) Uani 1 1 d . . .
C16 C 0.5844(5) 0.7160(2) 0.6954(3) 0.0401(12) Uani 1 1 d . . .
C17 C 0.4895(6) 0.6831(3) 0.7143(3) 0.0522(15) Uani 1 1 d . . .
H17A H 0.3794 0.6819 0.6735 0.063 Uiso 1 1 calc R . .
C18 C 0.5543(6) 0.6516(3) 0.7930(3) 0.0646(18) Uani 1 1 d . . .
H18A H 0.4883 0.6297 0.8064 0.078 Uiso 1 1 calc R . .
C19 C 0.7163(6) 0.6525(3) 0.8520(3) 0.0624(17) Uani 1 1 d . . .
H19A H 0.7608 0.6305 0.9052 0.075 Uiso 1 1 calc R . .
C20 C 0.8129(6) 0.6853(2) 0.8333(3) 0.0460(14) Uani 1 1 d . . .
C21 C 0.7476(5) 0.7172(2) 0.7555(3) 0.0408(12) Uani 1 1 d . . .
H21A H 0.8133 0.7401 0.7428 0.049 Uiso 1 1 calc R . .
C22 C 0.9909(6) 0.6851(3) 0.8961(3) 0.0488(14) Uani 1 1 d . . .
C23 C 0.4617(13) 0.9727(11) 0.0555(9) 0.164(5) Uani 1 1 d . . .
H23A H 0.4342 0.9551 0.0940 0.197 Uiso 1 1 calc R . .
C24 C 0.474(2) 1.0326(11) 0.0534(12) 0.192(7) Uani 1 1 d . . .
H24A H 0.4566 1.0558 0.0919 0.231 Uiso 1 1 calc R . .
C25 C 0.4887(16) 0.9383(7) 0.0022(14) 0.175(6) Uani 1 1 d . . .
H25A H 0.4825 0.8964 0.0028 0.210 Uiso 1 1 calc R . .
C26 C 0.021(3) 0.5921(11) 0.240(2) 0.250(12) Uani 1 1 d . . .
H26A H 0.0122 0.6204 0.2767 0.300 Uiso 1 1 calc R . .
C27 C 0.111(2) 0.5433(12) 0.2803(13) 0.200(13) Uani 1 1 d . . .
H27A H 0.1654 0.5385 0.3424 0.240 Uiso 1 1 calc R . .
C28 C 0.1176(17) 0.5031(11) 0.2286(16) 0.210(10) Uani 1 1 d . . .
H28A H 0.1770 0.4683 0.2557 0.252 Uiso 1 1 calc R . .
C29 C 0.0457(18) 0.5077(10) 0.1390(13) 0.202(8) Uani 1 1 d . . .
H29A H 0.0479 0.4773 0.1028 0.242 Uiso 1 1 calc R . .
C30 C -0.029(2) 0.5604(13) 0.1069(14) 0.229(14) Uani 1 1 d . . .
H30A H -0.0654 0.5675 0.0467 0.275 Uiso 1 1 calc R . .
C31 C -0.061(2) 0.6048(14) 0.148(2) 0.30(2) Uani 1 1 d . . .
H31A H -0.1263 0.6381 0.1194 0.360 Uiso 1 1 calc R . .
C32 C 0.9260(11) 0.8111(6) 0.0928(6) 0.117(3) Uani 1 1 d . . .
H32A H 0.8963 0.7799 0.1170 0.141 Uiso 1 1 calc R . .
C33 C 1.0005(14) 0.7987(6) 0.0512(7) 0.124(4) Uani 1 1 d . . .
H33A H 1.0211 0.7585 0.0452 0.149 Uiso 1 1 calc R . .
C34 C 1.0483(11) 0.8413(9) 0.0170(7) 0.128(4) Uani 1 1 d . . .
H34A H 1.1017 0.8313 -0.0124 0.153 Uiso 1 1 calc R . .
C35 C 1.0186(14) 0.8982(7) 0.0257(8) 0.142(4) Uani 1 1 d . . .
H35A H 1.0517 0.9288 0.0024 0.170 Uiso 1 1 calc R . .
C36 C 0.9400(18) 0.9123(7) 0.0683(9) 0.156(5) Uani 1 1 d . . .
H36A H 0.9196 0.9525 0.0747 0.187 Uiso 1 1 calc R . .
C37 C 0.8919(12) 0.8677(9) 0.1012(7) 0.138(5) Uani 1 1 d . . .
H37A H 0.8357 0.8765 0.1294 0.165 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N4 C12 1.346(6) . ?
N4 C13 1.351(6) . ?
N4 Zn1 2.038(4) 2_655 ?
C13 C14 1.369(7) . ?
Zn1 O1 1.941(3) . ?
Zn1 O3 1.960(3) 4_475 ?
Zn1 N1 2.033(5) . ?
Zn1 N4 2.038(4) 2_645 ?
O1 C15 1.291(6) . ?
O2 C15 1.240(6) . ?
O3 C22 1.276(6) . ?
O3 Zn1 1.960(3) 4_676 ?
O4 C22 1.242(6) . ?
N1 C1 1.352(6) . ?
N1 C5 1.361(6) . ?
N2 C3 1.366(6) . ?
N2 C7 1.470(6) . ?
N2 C6 1.490(6) . ?
N3 C10 1.350(6) . ?
N3 C9 1.459(6) . ?
N3 C8 1.469(6) . ?
C1 C2 1.350(7) . ?
C2 C3 1.422(6) . ?
C3 C4 1.400(7) . ?
C4 C5 1.358(7) . ?
C6 C9 1.490(7) . ?
C7 C8 1.488(7) . ?
C10 C14 1.414(6) . ?
C10 C11 1.422(7) . ?
C11 C12 1.346(7) . ?
C15 C16 1.509(7) . ?
C16 C17 1.378(7) . ?
C16 C21 1.407(6) . ?
C17 C18 1.394(7) . ?
C18 C19 1.395(7) . ?
C19 C20 1.388(7) . ?
C20 C21 1.386(6) . ?
C20 C22 1.528(7) . ?
C23 C25 1.359(17) . ?
C23 C24 1.363(18) . ?
C24 C25 1.390(19) 3_675 ?
C25 C24 1.390(19) 3_675 ?
C26 C27 1.37(3) . ?
C26 C31 1.43(3) . ?
C27 C28 1.32(2) . ?
C28 C29 1.370(18) . ?
C29 C30 1.37(2) . ?
C30 C31 1.37(4) . ?
C32 C33 1.326(13) . ?
C32 C37 1.353(14) . ?
C33 C34 1.352(13) . ?
C34 C35 1.346(14) . ?
C35 C36 1.384(16) . ?
C36 C37 1.373(15) . ?

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
C12 N4 C13 115.2(5) . . ?
C12 N4 Zn1 121.8(4) . 2_655 ?
C13 N4 Zn1 123.0(3) . 2_655 ?
N4 C13 C14 124.2(4) . . ?
O1 Zn1 O3 110.13(14) . 4_475 ?
O1 Zn1 N1 128.14(16) . . ?
O3 Zn1 N1 105.01(16) 4_475 . ?
O1 Zn1 N4 108.28(16) . 2_645 ?
O3 Zn1 N4 100.88(15) 4_475 2_645 ?
N1 Zn1 N4 100.93(17) . 2_645 ?
C15 O1 Zn1 111.9(3) . . ?
C22 O3 Zn1 115.0(3) . 4_676 ?
C1 N1 C5 114.0(5) . . ?
C1 N1 Zn1 127.7(3) . . ?
C5 N1 Zn1 117.2(4) . . ?
C3 N2 C7 121.3(4) . . ?
C3 N2 C6 119.3(4) . . ?
C7 N2 C6 112.2(4) . . ?
C10 N3 C9 124.0(4) . . ?
C10 N3 C8 124.5(4) . . ?
C9 N3 C8 110.4(4) . . ?
C2 C1 N1 125.3(5) . . ?
C1 C2 C3 121.1(5) . . ?
N2 C3 C4 123.9(4) . . ?
N2 C3 C2 122.9(4) . . ?
C4 C3 C2 113.2(5) . . ?
C5 C4 C3 122.3(5) . . ?
C4 C5 N1 124.1(5) . . ?
C9 C6 N2 111.2(4) . . ?
N2 C7 C8 112.3(4) . . ?
N3 C8 C7 111.2(4) . . ?
N3 C9 C6 112.0(5) . . ?
N3 C10 C14 123.0(5) . . ?
N3 C10 C11 122.9(4) . . ?
C14 C10 C11 114.1(5) . . ?
C12 C11 C10 121.0(5) . . ?
C11 C12 N4 124.8(5) . . ?
C13 C14 C10 120.5(5) . . ?
O2 C15 O1 123.7(5) . . ?
O2 C15 C16 121.5(4) . . ?
O1 C15 C16 114.9(5) . . ?
C17 C16 C21 119.7(4) . . ?
C17 C16 C15 121.7(4) . . ?
C21 C16 C15 118.6(4) . . ?
C16 C17 C18 120.3(5) . . ?
C17 C18 C19 119.8(5) . . ?
C20 C19 C18 120.3(5) . . ?
C21 C20 C19 119.7(4) . . ?
C21 C20 C22 119.6(5) . . ?
C19 C20 C22 120.7(5) . . ?
C20 C21 C16 120.3(5) . . ?
O4 C22 O3 126.1(5) . . ?
O4 C22 C20 118.9(5) . . ?
O3 C22 C20 115.0(4) . . ?
C25 C23 C24 119.7(15) . . ?
C23 C24 C25 123.5(17) . 3_675 ?
C23 C25 C24 116.8(17) . 3_675 ?
C27 C26 C31 126(3) . . ?
C28 C27 C26 117(2) . . ?
C27 C28 C29 125(3) . . ?
C30 C29 C28 113(2) . . ?
C29 C30 C31 130(3) . . ?
C30 C31 C26 108(3) . . ?
C33 C32 C37 120.5(13) . . ?
C32 C33 C34 122.3(12) . . ?
C35 C34 C33 118.6(12) . . ?
C34 C35 C36 120.4(14) . . ?
C37 C36 C35 119.3(14) . . ?
C32 C37 C36 118.9(13) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.781
_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_4
_database_code_depnum_ccdc_archive 'CCDC 1416421'
_audit_update_record             
;
2015-12-03 deposited with the CCDC.
2015-12-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C22 H20 N4 O4 Zn), 2(C2 H4.50 N0.50 O0.50), 2(C6 H12), 4(O H2)'
_chemical_formula_sum            'C60 H81 N9 O13 Zn2'
_chemical_formula_weight         1267.08

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
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   10.3361(4)
_cell_length_b                   20.4349(7)
_cell_length_c                   16.2418(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.807(2)
_cell_angle_gamma                90.00
_cell_volume                     3428.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5590
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      21.33

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1336
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8738
_exptl_absorpt_correction_T_max  0.9572
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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_reflns_number            47173
_diffrn_reflns_av_R_equivalents  0.0916
_diffrn_reflns_av_sigmaI/netI    0.0703
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.60
_diffrn_reflns_theta_max         26.00
_reflns_number_total             6741
_reflns_number_gt                4246
_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, 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. 
;

_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)+(0.1420P)²+9.0096P] 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         6741
_refine_ls_number_parameters     400
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.1281
_refine_ls_R_factor_gt           0.0782
_refine_ls_wR_factor_ref         0.2753
_refine_ls_wR_factor_gt          0.2376
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      3.262
_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 0.6348(2) 0.22554(11) 0.04324(12) 0.0325(8) Uani 1 1 d . . .
O1 O 0.7891(12) 0.2314(7) 0.1159(7) 0.038(3) Uani 1 1 d . . .
O2 O 0.8961(13) 0.1638(7) 0.0352(7) 0.041(3) Uani 1 1 d . . .
O3 O 1.1590(13) 0.2396(7) 0.4345(8) 0.041(3) Uani 1 1 d . . .
O4 O 0.9509(14) 0.2617(7) 0.4063(8) 0.043(3) Uani 1 1 d . . .
N1 N 0.5638(15) 0.1338(8) 0.0547(9) 0.036(4) Uani 1 1 d . . .
N2 N 0.3864(15) -0.0373(8) 0.1333(10) 0.036(4) Uani 1 1 d . . .
N3 N 0.2330(16) -0.1229(9) 0.2301(9) 0.040(4) Uani 1 1 d . . .
N4 N -0.0152(16) -0.2198(8) 0.3876(9) 0.038(4) Uani 1 1 d . . .
C1 C 0.6294(18) 0.0867(10) 0.0960(12) 0.039(5) Uani 1 1 d . . .
H1A H 0.7188 0.0938 0.1079 0.047 Uiso 1 1 calc R . .
C2 C 0.5775(18) 0.0299(10) 0.1217(12) 0.038(5) Uani 1 1 d . . .
H2 H 0.6301 -0.0011 0.1507 0.045 Uiso 1 1 calc R . .
C3 C 0.4457(17) 0.0166(10) 0.1056(11) 0.033(4) Uani 1 1 d . . .
C4 C 0.3777(19) 0.0649(10) 0.0590(11) 0.038(5) Uani 1 1 d . . .
H4A H 0.2890 0.0584 0.0440 0.045 Uiso 1 1 calc R . .
C5 C 0.4383(18) 0.1204(10) 0.0358(12) 0.037(4) Uani 1 1 d . . .
H5A H 0.3899 0.1516 0.0044 0.044 Uiso 1 1 calc R . .
C6 C 0.2484(18) -0.0488(11) 0.1121(12) 0.039(5) Uani 1 1 d . . .
H6A H 0.2345 -0.0457 0.0516 0.047 Uiso 1 1 calc R . .
H6B H 0.1956 -0.0144 0.1378 0.047 Uiso 1 1 calc R . .
C7 C 0.4481(19) -0.0852(10) 0.1884(12) 0.040(5) Uani 1 1 d . . .
H7A H 0.5314 -0.0673 0.2102 0.048 Uiso 1 1 calc R . .
H7B H 0.4667 -0.1255 0.1571 0.048 Uiso 1 1 calc R . .
C8 C 0.3610(19) -0.1019(11) 0.2604(12) 0.044(5) Uani 1 1 d . . .
H8A H 0.4016 -0.1372 0.2939 0.053 Uiso 1 1 calc R . .
H8B H 0.3522 -0.0629 0.2960 0.053 Uiso 1 1 calc R . .
C9 C 0.204(2) -0.1151(10) 0.1412(11) 0.040(5) Uani 1 1 d . . .
H9A H 0.1100 -0.1198 0.1301 0.048 Uiso 1 1 calc R . .
H9B H 0.2490 -0.1498 0.1104 0.048 Uiso 1 1 calc R . .
C10 C 0.1516(19) -0.1535(11) 0.2802(11) 0.041(5) Uani 1 1 d . . .
C11 C 0.177(2) -0.1577(11) 0.3670(11) 0.044(5) Uani 1 1 d . . .
H11A H 0.2512 -0.1371 0.3908 0.053 Uiso 1 1 calc R . .
C12 C 0.095(2) -0.1905(11) 0.4152(12) 0.043(5) Uani 1 1 d . . .
H12A H 0.1165 -0.1933 0.4724 0.052 Uiso 1 1 calc R . .
C13 C -0.042(2) -0.2147(10) 0.3061(12) 0.042(5) Uani 1 1 d . . .
H13A H -0.1198 -0.2338 0.2849 0.050 Uiso 1 1 calc R . .
C14 C 0.0361(19) -0.1839(11) 0.2526(12) 0.044(5) Uani 1 1 d . . .
H14A H 0.0122 -0.1829 0.1956 0.053 Uiso 1 1 calc R . .
C15 C 0.8892(18) 0.1989(10) 0.0984(11) 0.033(4) Uani 1 1 d . . .
C16 C 1.0005(18) 0.2016(10) 0.1596(10) 0.032(4) Uani 1 1 d . . .
C17 C 1.1225(19) 0.1819(12) 0.1379(12) 0.045(5) Uani 1 1 d . . .
H17A H 1.1366 0.1670 0.0835 0.053 Uiso 1 1 calc R . .
C18 C 1.225(2) 0.1840(13) 0.1955(13) 0.053(6) Uani 1 1 d . . .
H18A H 1.3088 0.1713 0.1799 0.064 Uiso 1 1 calc R . .
C19 C 1.2045(19) 0.2041(12) 0.2749(12) 0.047(5) Uani 1 1 d . . .
H19A H 1.2747 0.2053 0.3140 0.056 Uiso 1 1 calc R . .
C20 C 1.0819(18) 0.2226(10) 0.2979(11) 0.034(4) Uani 1 1 d . . .
C21 C 0.9801(18) 0.2228(10) 0.2401(11) 0.035(4) Uani 1 1 d . . .
H21A H 0.8968 0.2373 0.2551 0.042 Uiso 1 1 calc R . .
C22 C 1.059(2) 0.2427(10) 0.3850(11) 0.037(5) Uani 1 1 d . . .
O1W O 0.061(2) 0.0649(14) 0.9845(15) 0.127(11) Uani 1 1 d . . .
O2W O 0.732(3) 0.3482(19) 0.365(2) 0.157(13) Uani 1 1 d . . .
C23 C 0.562(4) 0.131(2) 0.329(2) 0.112(13) Uani 1 1 d . . .
H23A H 0.6259 0.1181 0.2875 0.134 Uiso 1 1 calc R . .
H23B H 0.4972 0.1597 0.3013 0.134 Uiso 1 1 calc R . .
C24 C 0.629(4) 0.167(2) 0.397(3) 0.121(14) Uani 1 1 d . . .
H24A H 0.7013 0.1401 0.4195 0.145 Uiso 1 1 calc R . .
H24B H 0.6662 0.2078 0.3747 0.145 Uiso 1 1 calc R . .
C25 C 0.544(5) 0.183(2) 0.463(3) 0.125(16) Uani 1 1 d . . .
H25A H 0.4770 0.2146 0.4417 0.151 Uiso 1 1 calc R . .
H25B H 0.5939 0.2051 0.5076 0.151 Uiso 1 1 calc R . .
C26 C 0.481(5) 0.126(3) 0.494(3) 0.142(18) Uani 1 1 d . . .
H26A H 0.4165 0.1394 0.5351 0.171 Uiso 1 1 calc R . .
H26B H 0.5462 0.0982 0.5237 0.171 Uiso 1 1 calc R . .
C27 C 0.413(5) 0.085(2) 0.428(3) 0.131(16) Uani 1 1 d . . .
H27A H 0.3824 0.0434 0.4531 0.158 Uiso 1 1 calc R . .
H27B H 0.3353 0.1088 0.4070 0.158 Uiso 1 1 calc R . .
C28 C 0.495(5) 0.069(2) 0.360(3) 0.123(15) Uani 1 1 d . . .
H28A H 0.4413 0.0498 0.3143 0.148 Uiso 1 1 calc R . .
H28B H 0.5604 0.0366 0.3777 0.148 Uiso 1 1 calc R . .
C29 C 0.833(3) -0.0373(17) 0.308(2) 0.057(12) Uani 0.50 1 d PD . .
C32 C 0.948(5) 0.034(3) 0.209(2) 0.09(2) Uani 0.50 1 d PDU . .
H32A H 0.8841 0.0112 0.1735 0.140 Uiso 0.50 1 calc PR . .
H32B H 1.0351 0.0247 0.1903 0.140 Uiso 0.50 1 calc PR . .
H32C H 0.9317 0.0812 0.2067 0.140 Uiso 0.50 1 calc PR . .
N5 N 0.937(5) 0.012(3) 0.290(2) 0.19(4) Uani 0.50 1 d PDU . .
C31 C 1.018(3) 0.0390(16) 0.3577(19) 0.11(2) Uani 0.50 1 d PDU . .
H31A H 1.0827 0.0687 0.3352 0.159 Uiso 0.50 1 calc PR . .
H31B H 1.0624 0.0032 0.3872 0.159 Uiso 0.50 1 calc PR . .
H31C H 0.9639 0.0631 0.3957 0.159 Uiso 0.50 1 calc PR . .
O5 O 0.747(3) -0.0675(16) 0.2615(19) 0.110(15) Uani 0.50 1 d PRDU . .
C30 C 0.838(3) -0.0520(16) 0.3907(19) 0.15(3) Uani 0.50 1 d PRDU . .
H30A H 0.9081 -0.0271 0.4180 0.222 Uiso 0.50 1 calc PR . .
H30B H 0.8539 -0.0989 0.3981 0.222 Uiso 0.50 1 calc PR . .
H30C H 0.7554 -0.0403 0.4148 0.222 Uiso 0.50 1 calc PR . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O3 1.928(13) 4_565 ?
Zn1 O1 1.957(12) . ?
Zn1 N1 2.024(17) . ?
Zn1 N4 2.031(16) 2 ?
O1 C15 1.27(2) . ?
O2 C15 1.26(2) . ?
O3 C22 1.29(2) . ?
O3 Zn1 1.928(13) 4_666 ?
O4 C22 1.24(2) . ?
N1 C1 1.34(2) . ?
N1 C5 1.35(2) . ?
N2 C3 1.35(2) . ?
N2 C7 1.46(2) . ?
N2 C6 1.48(2) . ?
N3 C10 1.34(3) . ?
N3 C8 1.46(2) . ?
N3 C9 1.47(2) . ?
N4 C13 1.35(2) . ?
N4 C12 1.35(2) . ?
N4 Zn1 2.031(16) 2_545 ?
C1 C2 1.35(3) . ?
C2 C3 1.41(3) . ?
C3 C4 1.42(3) . ?
C4 C5 1.35(3) . ?
C6 C9 1.51(3) . ?
C7 C8 1.54(3) . ?
C10 C14 1.41(3) . ?
C10 C11 1.43(3) . ?
C11 C12 1.35(3) . ?
C13 C14 1.36(3) . ?
C15 C16 1.50(2) . ?
C16 C17 1.38(3) . ?
C16 C21 1.40(2) . ?
C17 C18 1.39(3) . ?
C18 C19 1.38(3) . ?
C19 C20 1.38(3) . ?
C20 C21 1.39(2) . ?
C20 C22 1.50(3) . ?
C23 C24 1.48(5) . ?
C23 C28 1.53(5) . ?
C24 C25 1.45(6) . ?
C25 C26 1.45(6) . ?
C26 C27 1.52(6) . ?
C27 C28 1.45(6) . ?
C29 O5 1.301(12) . ?
C29 C30 1.378(13) . ?
C29 N5 1.509(13) . ?
C32 N5 1.398(11) . ?
N5 C31 1.465(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Zn1 O1 113.8(6) 4_565 . ?
O3 Zn1 N1 118.9(6) 4_565 . ?
O1 Zn1 N1 107.0(6) . . ?
O3 Zn1 N4 113.7(6) 4_565 2 ?
O1 Zn1 N4 97.6(6) . 2 ?
N1 Zn1 N4 103.3(7) . 2 ?
C15 O1 Zn1 119.2(11) . . ?
C22 O3 Zn1 115.4(13) . 4_666 ?
C1 N1 C5 115.6(17) . . ?
C1 N1 Zn1 122.1(13) . . ?
C5 N1 Zn1 121.0(13) . . ?
C3 N2 C7 124.0(15) . . ?
C3 N2 C6 120.0(15) . . ?
C7 N2 C6 116.0(15) . . ?
C10 N3 C8 120.7(15) . . ?
C10 N3 C9 122.2(15) . . ?
C8 N3 C9 116.8(15) . . ?
C13 N4 C12 115.9(17) . . ?
C13 N4 Zn1 118.5(13) . 2_545 ?
C12 N4 Zn1 125.6(13) . 2_545 ?
N1 C1 C2 124.8(18) . . ?
C1 C2 C3 120.0(19) . . ?
N2 C3 C2 123.0(17) . . ?
N2 C3 C4 121.7(17) . . ?
C2 C3 C4 115.3(18) . . ?
C5 C4 C3 120.4(18) . . ?
N1 C5 C4 123.8(18) . . ?
N2 C6 C9 111.6(16) . . ?
N2 C7 C8 111.1(16) . . ?
N3 C8 C7 110.8(15) . . ?
N3 C9 C6 110.5(15) . . ?
N3 C10 C14 123.7(17) . . ?
N3 C10 C11 121.9(17) . . ?
C14 C10 C11 114.5(18) . . ?
C12 C11 C10 120.4(18) . . ?
C11 C12 N4 124.3(17) . . ?
N4 C13 C14 123.9(18) . . ?
C13 C14 C10 121.0(18) . . ?
O2 C15 O1 123.3(16) . . ?
O2 C15 C16 120.2(17) . . ?
O1 C15 C16 116.5(16) . . ?
C17 C16 C21 119.7(16) . . ?
C17 C16 C15 120.5(16) . . ?
C21 C16 C15 119.8(16) . . ?
C16 C17 C18 120.0(18) . . ?
C19 C18 C17 120.4(19) . . ?
C18 C19 C20 120.1(17) . . ?
C19 C20 C21 119.9(17) . . ?
C19 C20 C22 120.1(16) . . ?
C21 C20 C22 119.9(17) . . ?
C20 C21 C16 119.8(17) . . ?
O4 C22 O3 123.4(17) . . ?
O4 C22 C20 121.2(17) . . ?
O3 C22 C20 115.3(18) . . ?
C24 C23 C28 112(4) . . ?
C25 C24 C23 113(4) . . ?
C24 C25 C26 111(4) . . ?
C25 C26 C27 113(4) . . ?
C28 C27 C26 113(4) . . ?
C27 C28 C23 111(4) . . ?
O5 C29 C30 117.7(10) . . ?
O5 C29 N5 133.3(11) . . ?
C30 C29 N5 109.0(9) . . ?
C32 N5 C31 121.6(16) . . ?
C32 N5 C29 118.0(13) . . ?
C31 N5 C29 120.3(9) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.414
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.138


#===END
