# 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
_audit_block_doi                 10.5517/cc12pd9g
_database_code_depnum_ccdc_archive 'CCDC 1003665'
_audit_update_record             
;
2015-05-10 deposited with the CCDC.
2015-05-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57.25 H42.75 N2.25 O11 Zn2'
_chemical_formula_weight         1068.93

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   14.3619(4)
_cell_length_b                   24.7111(6)
_cell_length_c                   15.9255(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.140(3)
_cell_angle_gamma                90.00
_cell_volume                     5339.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10473
_cell_measurement_theta_min      3.0900
_cell_measurement_theta_max      26.2320

_exptl_crystal_description       Rodlike
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2200
_exptl_absorpt_coefficient_mu    0.959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8313
_exptl_absorpt_correction_T_max  0.8387
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9366
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0755
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.82
_diffrn_reflns_theta_max         25.01
_reflns_number_total             9366
_reflns_number_gt                6453
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          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)+(0.0422P)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         9366
_refine_ls_number_parameters     613
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1142
_refine_ls_wR_factor_gt          0.1034
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_restrained_S_all      0.992
_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 0.34252(3) 0.274139(15) 0.38466(2) 0.03458(13) Uani 1 1 d . . .
Zn2 Zn 0.18768(3) 0.262183(16) 0.16365(3) 0.03578(13) Uani 1 1 d . . .
N1 N 0.42940(19) 0.30385(11) 0.50263(17) 0.0349(7) Uani 1 1 d . . .
N2 N 0.0980(2) 0.27996(11) 0.03889(18) 0.0373(7) Uani 1 1 d . . .
O1 O -0.23985(18) 0.68765(9) 0.33724(15) 0.0463(6) Uani 1 1 d . . .
O2 O -0.0917(2) 0.68398(10) 0.32666(17) 0.0592(7) Uani 1 1 d . . .
O3 O 0.30600(17) 0.19850(9) 0.38542(15) 0.0421(6) Uani 1 1 d . . .
O4 O 0.44879(18) 0.19254(10) 0.36216(15) 0.0482(6) Uani 1 1 d . . .
O5 O 0.33378(17) -0.05645(9) 0.36531(16) 0.0460(6) Uani 1 1 d . . .
O6 O 0.60172(17) -0.18776(10) 0.19417(15) 0.0482(6) Uani 1 1 d . . .
O7 O 0.69380(17) -0.19597(9) 0.33603(15) 0.0419(6) Uani 1 1 d . . .
O8 O 0.21804(17) 0.31078(9) 0.37728(16) 0.0448(6) Uani 1 1 d . . .
O9 O 0.12389(17) 0.30086(10) 0.23602(16) 0.0491(7) Uani 1 1 d . . .
O10 O -0.16270(16) 0.43475(9) 0.38431(15) 0.0428(6) Uani 1 1 d . . .
C1 C 0.5042(3) 0.33780(16) 0.5095(2) 0.0527(10) Uani 1 1 d . . .
H1 H 0.5131 0.3499 0.4574 0.063 Uiso 1 1 calc R . .
C2 C 0.5676(3) 0.35560(16) 0.5876(2) 0.0564(11) Uani 1 1 d . . .
H2 H 0.6184 0.3789 0.5878 0.068 Uiso 1 1 calc R . .
C3 C 0.5572(3) 0.33928(14) 0.6677(2) 0.0433(9) Uani 1 1 d . . .
C4 C 0.4776(3) 0.30574(17) 0.6601(2) 0.0561(11) Uani 1 1 d . . .
H4 H 0.4647 0.2947 0.7110 0.067 Uiso 1 1 calc R . .
C5 C 0.4181(3) 0.28866(16) 0.5789(2) 0.0503(10) Uani 1 1 d . . .
H5 H 0.3667 0.2651 0.5767 0.060 Uiso 1 1 calc R . .
C6 C 0.6243(3) 0.35393(16) 0.7551(2) 0.0505(10) Uani 1 1 d . . .
H6 H 0.6073 0.3432 0.8041 0.061 Uiso 1 1 calc R . .
C7 C 0.7077(3) 0.38141(17) 0.7707(3) 0.0592(11) Uani 1 1 d . . .
H7 H 0.7228 0.3927 0.7209 0.071 Uiso 1 1 calc R . .
C8 C 0.7793(3) 0.39610(17) 0.8576(3) 0.0630(12) Uani 1 1 d . . .
C9 C 0.8691(4) 0.4172(2) 0.8614(3) 0.0856(15) Uani 1 1 d . . .
H9 H 0.8829 0.4232 0.8091 0.103 Uiso 1 1 calc R . .
C10 C 0.9398(4) 0.4295(2) 0.9430(4) 0.1010(17) Uani 1 1 d . . .
H10 H 1.0005 0.4438 0.9454 0.121 Uiso 1 1 calc R . .
C11 C 0.9184(5) 0.4204(2) 1.0194(4) 0.1029(19) Uani 1 1 d . . .
H11 H 0.9653 0.4283 1.0740 0.123 Uiso 1 1 calc R . .
C12 C 0.8305(5) 0.4003(2) 1.0168(3) 0.0979(18) Uani 1 1 d . . .
H12 H 0.8170 0.3952 1.0695 0.117 Uiso 1 1 calc R . .
C13 C 0.7606(4) 0.3871(2) 0.9372(3) 0.0795(14) Uani 1 1 d . . .
H13 H 0.7008 0.3722 0.9363 0.095 Uiso 1 1 calc R . .
C14 C 0.1337(3) 0.29465(14) -0.0256(2) 0.0431(9) Uani 1 1 d . . .
H14 H 0.2008 0.3018 -0.0100 0.052 Uiso 1 1 calc R . .
C15 C 0.0778(3) 0.29964(15) -0.1121(2) 0.0483(10) Uani 1 1 d . . .
H15 H 0.1064 0.3104 -0.1540 0.058 Uiso 1 1 calc R . .
C16 C -0.0210(3) 0.28874(16) -0.1378(2) 0.0515(10) Uani 1 1 d . . .
C17 C -0.0603(3) 0.27547(16) -0.0711(3) 0.0559(11) Uani 1 1 d . . .
H17 H -0.1277 0.2696 -0.0850 0.067 Uiso 1 1 calc R . .
C18 C 0.0008(3) 0.27119(15) 0.0146(3) 0.0500(10) Uani 1 1 d . . .
H18 H -0.0263 0.2617 0.0582 0.060 Uiso 1 1 calc R . .
C19 C -0.0792(3) 0.29104(18) -0.2339(3) 0.0647(12) Uani 1 1 d . . .
H19 H -0.0515 0.3091 -0.2712 0.078 Uiso 1 1 calc R . .
C20 C -0.1635(3) 0.27029(17) -0.2688(3) 0.0664(12) Uani 1 1 d . . .
H20 H -0.1934 0.2550 -0.2307 0.080 Uiso 1 1 calc R . .
C21 C -0.2198(3) 0.26833(18) -0.3673(3) 0.0639(12) Uani 1 1 d . . .
C22 C -0.1983(3) 0.3019(2) -0.4286(3) 0.0715(13) Uani 1 1 d . . .
H22 H -0.1461 0.3262 -0.4095 0.086 Uiso 1 1 calc R . .
C23 C -0.2548(4) 0.2993(2) -0.5195(3) 0.0781(14) Uani 1 1 d . . .
H23 H -0.2411 0.3221 -0.5604 0.094 Uiso 1 1 calc R . .
C24 C -0.3313(4) 0.2622(2) -0.5466(3) 0.0831(15) Uani 1 1 d . . .
H24 H -0.3691 0.2597 -0.6063 0.100 Uiso 1 1 calc R . .
C25 C -0.3510(4) 0.2294(2) -0.4862(4) 0.0845(15) Uani 1 1 d . . .
H25 H -0.4021 0.2044 -0.5053 0.101 Uiso 1 1 calc R . .
C26 C -0.2972(4) 0.23231(19) -0.3976(3) 0.0787(14) Uani 1 1 d . . .
H26 H -0.3129 0.2098 -0.3574 0.094 Uiso 1 1 calc R . .
C27 C 0.6192(2) -0.18029(12) 0.2758(2) 0.0323(8) Uani 1 1 d . . .
C28 C 0.5418(2) -0.14950(12) 0.3008(2) 0.0294(7) Uani 1 1 d . . .
C29 C 0.4560(3) -0.13350(14) 0.2367(2) 0.0410(9) Uani 1 1 d . . .
C30 C 0.5561(3) -0.13498(16) 0.3878(2) 0.0522(10) Uani 1 1 d . . .
C31 C 0.4866(3) -0.10525(16) 0.4094(2) 0.0542(11) Uani 1 1 d . . .
H31 H 0.4958 -0.0967 0.4685 0.065 Uiso 1 1 calc R . .
C32 C 0.4041(3) -0.08833(13) 0.3443(2) 0.0388(8) Uani 1 1 d . . .
C33 C 0.3860(2) -0.10319(14) 0.2574(2) 0.0415(9) Uani 1 1 d . . .
H33 H 0.3279 -0.0930 0.2135 0.050 Uiso 1 1 calc R . .
C34 C 0.3478(2) -0.00115(14) 0.3663(2) 0.0367(8) Uani 1 1 d . . .
C35 C 0.4262(3) 0.02307(15) 0.3487(2) 0.0467(10) Uani 1 1 d . . .
H35 H 0.4738 0.0020 0.3363 0.056 Uiso 1 1 calc R . .
C36 C 0.4331(2) 0.07878(15) 0.3495(2) 0.0425(9) Uani 1 1 d . . .
H36 H 0.4856 0.0950 0.3373 0.051 Uiso 1 1 calc R . .
H30 H 0.6123 -0.1456 0.4328 0.051 Uiso 1 1 d R . .
C37 C 0.3637(2) 0.11099(13) 0.3682(2) 0.0318(8) Uani 1 1 d . . .
C38 C 0.2848(2) 0.08563(14) 0.3846(2) 0.0395(9) Uani 1 1 d . . .
H38 H 0.2365 0.1066 0.3961 0.047 Uiso 1 1 calc R . .
C39 C 0.2769(2) 0.03014(14) 0.3841(2) 0.0422(9) Uani 1 1 d . . .
H39 H 0.2241 0.0138 0.3958 0.051 Uiso 1 1 calc R . .
C40 C 0.3750(3) 0.17114(14) 0.3712(2) 0.0366(8) Uani 1 1 d . . .
C41 C -0.1649(3) 0.66091(15) 0.3344(2) 0.0416(9) Uani 1 1 d . . .
C42 C 0.1397(3) 0.31630(13) 0.3146(2) 0.0346(8) Uani 1 1 d . . .
C43 C 0.0566(2) 0.34527(12) 0.3327(2) 0.0306(8) Uani 1 1 d . . .
C44 C -0.0292(2) 0.35735(13) 0.2657(2) 0.0375(8) Uani 1 1 d . . .
H44 H -0.0374 0.3457 0.2082 0.045 Uiso 1 1 calc R . .
C45 C -0.1031(2) 0.38636(14) 0.2819(2) 0.0422(9) Uani 1 1 d . . .
H45 H -0.1613 0.3941 0.2363 0.051 Uiso 1 1 calc R . .
C46 C -0.0889(2) 0.40369(13) 0.3673(2) 0.0357(8) Uani 1 1 d . . .
C47 C -0.0075(3) 0.39008(15) 0.4357(2) 0.0504(10) Uani 1 1 d . . .
H47 H -0.0016 0.4001 0.4935 0.061 Uiso 1 1 calc R . .
C48 C 0.0669(3) 0.36115(14) 0.4186(2) 0.0453(9) Uani 1 1 d . . .
H48 H 0.1238 0.3524 0.4650 0.054 Uiso 1 1 calc R . .
C49 C -0.1599(2) 0.48954(14) 0.3694(2) 0.0363(8) Uani 1 1 d . . .
C50 C -0.0867(2) 0.51493(14) 0.3453(2) 0.0413(9) Uani 1 1 d . . .
H50 H -0.0355 0.4948 0.3373 0.050 Uiso 1 1 calc R . .
C51 C -0.0902(3) 0.57063(14) 0.3332(2) 0.0426(9) Uani 1 1 d . . .
H51 H -0.0405 0.5878 0.3176 0.051 Uiso 1 1 calc R . .
H29 H 0.4438 -0.1438 0.1775 0.051 Uiso 1 1 d R . .
C52 C -0.1661(2) 0.60099(13) 0.3439(2) 0.0351(8) Uani 1 1 d . . .
C53 C -0.2396(2) 0.57457(14) 0.3672(2) 0.0416(9) Uani 1 1 d . . .
H53 H -0.2913 0.5945 0.3746 0.050 Uiso 1 1 calc R . .
C54 C -0.2370(2) 0.51946(14) 0.3795(2) 0.0434(9) Uani 1 1 d . . .
H54 H -0.2870 0.5023 0.3946 0.052 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 O6 1.940(2) 2_655 ?
Zn1 O3 1.942(2) . ?
Zn1 O8 1.973(2) . ?
Zn1 N1 2.022(3) . ?
Zn2 O9 1.943(2) . ?
Zn2 O1 1.990(2) 2_545 ?
Zn2 O7 1.990(2) 2_655 ?
Zn2 N2 2.030(3) . ?
Zn2 O2 2.408(3) 2_545 ?
Zn2 C41 2.525(4) 2_545 ?
N1 C5 1.332(4) . ?
N1 C1 1.339(4) . ?
N2 C18 1.339(4) . ?
N2 C14 1.339(4) . ?
O1 C41 1.277(4) . ?
O1 Zn2 1.990(2) 2 ?
O2 C41 1.237(4) . ?
O2 Zn2 2.408(3) 2 ?
O3 C40 1.280(4) . ?
O4 C40 1.234(4) . ?
O5 C34 1.381(4) . ?
O5 C32 1.405(3) . ?
O6 C27 1.254(4) . ?
O6 Zn1 1.940(2) 2_645 ?
O7 C27 1.243(4) . ?
O7 Zn2 1.990(2) 2_645 ?
O8 C42 1.243(4) . ?
O9 C42 1.255(4) . ?
O10 C49 1.377(4) . ?
O10 C46 1.405(3) . ?
C1 C2 1.350(5) . ?
C2 C3 1.393(5) . ?
C3 C4 1.385(5) . ?
C3 C6 1.454(5) . ?
C4 C5 1.363(5) . ?
C6 C7 1.329(5) . ?
C7 C8 1.473(6) . ?
C8 C9 1.373(6) . ?
C8 C13 1.398(6) . ?
C9 C10 1.395(7) . ?
C10 C11 1.368(7) . ?
C11 C12 1.345(7) . ?
C12 C13 1.373(6) . ?
C14 C15 1.354(5) . ?
C15 C16 1.369(5) . ?
C16 C17 1.395(5) . ?
C16 C19 1.485(6) . ?
C17 C18 1.363(5) . ?
C19 C20 1.264(5) . ?
C20 C21 1.511(6) . ?
C21 C26 1.381(6) . ?
C21 C22 1.391(6) . ?
C22 C23 1.409(6) . ?
C23 C24 1.387(6) . ?
C24 C25 1.357(7) . ?
C25 C26 1.370(6) . ?
C27 C28 1.504(4) . ?
C28 C29 1.376(4) . ?
C28 C30 1.380(4) . ?
C29 C33 1.377(4) . ?
C30 C31 1.371(4) . ?
C31 C32 1.360(5) . ?
C32 C33 1.371(4) . ?
C34 C39 1.381(4) . ?
C34 C35 1.382(4) . ?
C35 C36 1.380(5) . ?
C36 C37 1.381(4) . ?
C37 C38 1.394(4) . ?
C37 C40 1.494(4) . ?
C38 C39 1.376(4) . ?
C41 C52 1.489(5) . ?
C41 Zn2 2.525(4) 2 ?
C42 C43 1.499(4) . ?
C43 C44 1.373(4) . ?
C43 C48 1.384(4) . ?
C44 C45 1.374(4) . ?
C45 C46 1.376(4) . ?
C46 C47 1.353(5) . ?
C47 C48 1.384(4) . ?
C49 C50 1.383(4) . ?
C49 C54 1.384(4) . ?
C50 C51 1.389(5) . ?
C51 C52 1.380(4) . ?
C52 C53 1.391(4) . ?
C53 C54 1.375(4) . ?

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
O6 Zn1 O3 129.84(10) 2_655 . ?
O6 Zn1 O8 107.28(10) 2_655 . ?
O3 Zn1 O8 101.58(10) . . ?
O6 Zn1 N1 99.51(10) 2_655 . ?
O3 Zn1 N1 115.42(10) . . ?
O8 Zn1 N1 99.19(10) . . ?
O9 Zn2 O1 135.35(10) . 2_545 ?
O9 Zn2 O7 108.19(10) . 2_655 ?
O1 Zn2 O7 99.04(10) 2_545 2_655 ?
O9 Zn2 N2 101.72(10) . . ?
O1 Zn2 N2 108.22(10) 2_545 . ?
O7 Zn2 N2 99.06(10) 2_655 . ?
O9 Zn2 O2 88.03(9) . 2_545 ?
O1 Zn2 O2 58.83(9) 2_545 2_545 ?
O7 Zn2 O2 157.50(10) 2_655 2_545 ?
N2 Zn2 O2 92.50(10) . 2_545 ?
O9 Zn2 C41 113.08(11) . 2_545 ?
O1 Zn2 C41 29.97(10) 2_545 2_545 ?
O7 Zn2 C41 128.98(11) 2_655 2_545 ?
N2 Zn2 C41 100.55(11) . 2_545 ?
O2 Zn2 C41 28.91(9) 2_545 2_545 ?
C5 N1 C1 115.9(3) . . ?
C5 N1 Zn1 121.5(2) . . ?
C1 N1 Zn1 122.5(2) . . ?
C18 N2 C14 116.6(3) . . ?
C18 N2 Zn2 121.0(2) . . ?
C14 N2 Zn2 122.0(2) . . ?
C41 O1 Zn2 98.9(2) . 2 ?
C41 O2 Zn2 80.8(2) . 2 ?
C40 O3 Zn1 106.3(2) . . ?
C34 O5 C32 116.3(2) . . ?
C27 O6 Zn1 139.2(2) . 2_645 ?
C27 O7 Zn2 133.2(2) . 2_645 ?
C42 O8 Zn1 131.5(2) . . ?
C42 O9 Zn2 140.8(2) . . ?
C49 O10 C46 116.0(2) . . ?
N1 C1 C2 124.0(3) . . ?
C1 C2 C3 120.5(3) . . ?
C4 C3 C2 115.2(3) . . ?
C4 C3 C6 120.1(3) . . ?
C2 C3 C6 124.7(3) . . ?
C5 C4 C3 120.8(3) . . ?
N1 C5 C4 123.5(3) . . ?
C7 C6 C3 125.5(3) . . ?
C6 C7 C8 127.6(4) . . ?
C9 C8 C13 118.4(4) . . ?
C9 C8 C7 119.4(4) . . ?
C13 C8 C7 122.1(4) . . ?
C8 C9 C10 120.7(5) . . ?
C11 C10 C9 119.0(5) . . ?
C12 C11 C10 121.1(6) . . ?
C11 C12 C13 120.7(5) . . ?
C12 C13 C8 120.0(5) . . ?
N2 C14 C15 123.8(3) . . ?
C14 C15 C16 119.8(3) . . ?
C15 C16 C17 117.2(4) . . ?
C15 C16 C19 118.5(3) . . ?
C17 C16 C19 124.2(4) . . ?
C18 C17 C16 119.4(4) . . ?
N2 C18 C17 123.0(3) . . ?
C20 C19 C16 124.8(4) . . ?
C19 C20 C21 125.3(4) . . ?
C26 C21 C22 118.5(4) . . ?
C26 C21 C20 118.6(4) . . ?
C22 C21 C20 122.9(4) . . ?
C21 C22 C23 120.5(5) . . ?
C24 C23 C22 118.8(5) . . ?
C25 C24 C23 120.1(5) . . ?
C24 C25 C26 121.4(5) . . ?
C25 C26 C21 120.7(5) . . ?
O7 C27 O6 125.7(3) . . ?
O7 C27 C28 118.6(3) . . ?
O6 C27 C28 115.8(3) . . ?
C29 C28 C30 118.2(3) . . ?
C29 C28 C27 120.6(3) . . ?
C30 C28 C27 121.2(3) . . ?
C28 C29 C33 121.7(3) . . ?
C31 C30 C28 120.7(3) . . ?
C32 C31 C30 119.8(3) . . ?
C31 C32 C33 121.1(3) . . ?
C31 C32 O5 120.3(3) . . ?
C33 C32 O5 118.5(3) . . ?
C32 C33 C29 118.4(3) . . ?
O5 C34 C39 116.2(3) . . ?
O5 C34 C35 123.5(3) . . ?
C39 C34 C35 120.3(3) . . ?
C36 C35 C34 119.4(3) . . ?
C35 C36 C37 121.5(3) . . ?
C36 C37 C38 118.0(3) . . ?
C36 C37 C40 120.2(3) . . ?
C38 C37 C40 121.8(3) . . ?
C39 C38 C37 121.2(3) . . ?
C38 C39 C34 119.6(3) . . ?
O4 C40 O3 122.6(3) . . ?
O4 C40 C37 120.7(3) . . ?
O3 C40 C37 116.7(3) . . ?
O2 C41 O1 121.3(3) . . ?
O2 C41 C52 120.5(3) . . ?
O1 C41 C52 118.2(3) . . ?
O2 C41 Zn2 70.3(2) . 2 ?
O1 C41 Zn2 51.13(17) . 2 ?
C52 C41 Zn2 168.0(3) . 2 ?
O8 C42 O9 126.0(3) . . ?
O8 C42 C43 117.7(3) . . ?
O9 C42 C43 116.3(3) . . ?
C44 C43 C48 119.0(3) . . ?
C44 C43 C42 121.4(3) . . ?
C48 C43 C42 119.5(3) . . ?
C43 C44 C45 121.2(3) . . ?
C44 C45 C46 118.4(3) . . ?
C47 C46 C45 121.8(3) . . ?
C47 C46 O10 119.2(3) . . ?
C45 C46 O10 119.0(3) . . ?
C46 C47 C48 119.3(3) . . ?
C47 C48 C43 120.1(3) . . ?
O10 C49 C50 124.1(3) . . ?
O10 C49 C54 115.9(3) . . ?
C50 C49 C54 120.0(3) . . ?
C49 C50 C51 119.5(3) . . ?
C52 C51 C50 121.0(3) . . ?
C51 C52 C53 118.5(3) . . ?
C51 C52 C41 119.4(3) . . ?
C53 C52 C41 122.0(3) . . ?
C54 C53 C52 121.0(3) . . ?
C53 C54 C49 119.9(3) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.067

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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
_platon_squeeze_void_content
1 0.500 0.500 0.500 594 69 ' '
2 -0.500 1.000 0.000 594 69 ' '
_platon_squeeze_details          
;
The uncoordinated N-donor ligands were highly disordered and could not be 
modeled properly, thus the SQUEEZE routine of PLATON was applied 
to remove the contributions to the scattering from the ligand 
molecules. The reported refinements are of the guest-free structures 
using the *.hkp files produced via the SQUEEZE routine.  
These ligand molecules (one quarter of 4-spy and one water molecuels)
 were directly included in the final 
molecular formula based on the element analysis and SQUEEZE analyses.
;
####################################################################### 
# 
# 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_1a
_audit_block_doi                 10.5517/cc12pdbh
_database_code_depnum_ccdc_archive 'CCDC 1003666'
_audit_update_record             
;
2015-05-10 deposited with the CCDC.
2015-05-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57.25 H40.75 N2.25 O10 Zn2'
_chemical_formula_weight         1050.91

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   14.1639(5)
_cell_length_b                   25.2402(7)
_cell_length_c                   15.9077(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.043(4)
_cell_angle_gamma                90.00
_cell_volume                     5307.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6903
_cell_measurement_theta_min      3.0000
_cell_measurement_theta_max      23.3630

_exptl_crystal_description       rodlike
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2160
_exptl_absorpt_coefficient_mu    0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8234
_exptl_absorpt_correction_T_max  0.8308
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34492
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_sigmaI/netI    0.0560
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.86
_diffrn_reflns_theta_max         25.01
_reflns_number_total             9306
_reflns_number_gt                5834
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          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)+(0.0919P)²+5.4162P] 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         9306
_refine_ls_number_parameters     613
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1176
_refine_ls_R_factor_gt           0.0769
_refine_ls_wR_factor_ref         0.2013
_refine_ls_wR_factor_gt          0.1806
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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
Zn2 Zn 0.83941(5) 0.72429(3) 0.38708(4) 0.0598(2) Uani 1 1 d . . .
Zn1 Zn 0.32171(5) 0.23712(2) 0.34057(4) 0.0570(2) Uani 1 1 d . . .
N1 N 0.4153(3) 0.21756(19) 0.4680(3) 0.0632(12) Uani 1 1 d . . .
N2 N 1.0612(3) 0.19897(19) 0.9906(3) 0.0638(12) Uani 1 1 d . . .
O1 O 0.7097(3) 0.69164(15) 0.3767(3) 0.0704(11) Uani 1 1 d . . .
O2 O 0.1135(3) 0.18033(17) 0.1915(3) 0.0760(12) Uani 1 1 d . . .
O3 O -0.1474(3) 0.04623(17) 0.3613(3) 0.0822(12) Uani 1 1 d . . .
O4 O 0.2003(3) 0.19640(14) 0.3359(2) 0.0642(10) Uani 1 1 d . . .
O5 O 0.3348(3) 0.55901(15) 0.3752(3) 0.0777(12) Uani 1 1 d . . .
O6 O -0.1932(3) -0.20128(16) 0.3882(3) 0.0815(12) Uani 1 1 d . . .
O7 O 0.2784(4) 0.31023(16) 0.3433(3) 0.0876(13) Uani 1 1 d . . .
O8 O -0.0588(4) -0.2012(2) 0.3524(4) 0.1038(16) Uani 1 1 d . . .
O9 O 0.4263(5) 0.31518(19) 0.3301(3) 0.1005(15) Uani 1 1 d . . .
O10 O 0.6148(3) 0.69804(16) 0.2310(3) 0.0722(11) Uani 1 1 d . . .
C1 C 0.3492(6) 0.3360(3) 0.3364(4) 0.0759(17) Uani 1 1 d . . .
C2 C 0.3464(5) 0.3956(2) 0.3452(4) 0.0633(15) Uani 1 1 d . . .
C3 C 0.4208(5) 0.4268(2) 0.3344(4) 0.0757(17) Uani 1 1 d . . .
H3 H 0.4735 0.4112 0.3215 0.091 Uiso 1 1 calc R . .
C4 C 0.4181(5) 0.4816(2) 0.3428(4) 0.0731(17) Uani 1 1 d . . .
H4 H 0.4676 0.5025 0.3335 0.088 Uiso 1 1 calc R . .
C5 C 0.3430(4) 0.5045(2) 0.3644(4) 0.0632(15) Uani 1 1 d . . .
C6 C 0.2685(4) 0.4741(2) 0.3754(4) 0.0727(17) Uani 1 1 d . . .
H6 H 0.2165 0.4900 0.3890 0.087 Uiso 1 1 calc R . .
C7 C 0.2703(4) 0.4199(2) 0.3664(4) 0.0743(18) Uani 1 1 d . . .
H7 H 0.2198 0.3994 0.3747 0.089 Uiso 1 1 calc R . .
C8 C 0.4888(5) 0.6068(3) 0.4279(4) 0.092(2) Uani 1 1 d . . .
H8 H 0.4976 0.5968 0.4865 0.110 Uiso 1 1 calc R . .
C9 C 0.4058(4) 0.5912(2) 0.3591(4) 0.0658(15) Uani 1 1 d . . .
C10 C 0.3898(4) 0.6076(2) 0.2726(4) 0.0751(17) Uani 1 1 d . . .
H10 H 0.3314 0.5977 0.2254 0.090 Uiso 1 1 calc R . .
C11 C -0.1000(4) 0.0934(3) 0.2540(4) 0.0780(18) Uani 1 1 d . . .
H11 H -0.1606 0.0833 0.2096 0.094 Uiso 1 1 calc R . .
C12 C -0.0777(4) 0.0771(2) 0.3398(4) 0.0696(16) Uani 1 1 d . . .
C13 C 0.0082(5) 0.0936(3) 0.4041(4) 0.107(3) Uani 1 1 d . . .
H13 H 0.0224 0.0830 0.4634 0.129 Uiso 1 1 calc R . .
C14 C -0.1376(4) -0.0079(2) 0.3613(4) 0.0666(16) Uani 1 1 d . . .
C15 C -0.2136(4) -0.0361(3) 0.3764(4) 0.0701(16) Uani 1 1 d . . .
H15 H -0.2667 -0.0185 0.3856 0.084 Uiso 1 1 calc R . .
C16 C -0.2097(5) -0.0904(2) 0.3777(4) 0.0713(17) Uani 1 1 d . . .
H16 H -0.2609 -0.1092 0.3882 0.086 Uiso 1 1 calc R . .
C17 C -0.1326(4) -0.1180(2) 0.3640(4) 0.0673(16) Uani 1 1 d . . .
C18 C -0.0581(4) -0.0894(3) 0.3472(4) 0.0780(18) Uani 1 1 d . . .
H18 H -0.0062 -0.1070 0.3359 0.094 Uiso 1 1 calc R . .
C19 C -0.0605(5) -0.0345(3) 0.3471(5) 0.082(2) Uani 1 1 d . . .
H19 H -0.0091 -0.0156 0.3372 0.098 Uiso 1 1 calc R . .
C20 C -0.1262(5) -0.1775(3) 0.3671(4) 0.0799(19) Uani 1 1 d . . .
C21 C 0.1288(4) 0.1755(2) 0.2735(4) 0.0565(13) Uani 1 1 d . . .
C22 C 0.0561(4) 0.14155(19) 0.2982(3) 0.0535(13) Uani 1 1 d . . .
C23 C 0.0750(5) 0.1255(3) 0.3843(4) 0.093(2) Uani 1 1 d . . .
H23 H 0.1339 0.1364 0.4300 0.112 Uiso 1 1 calc R . .
C24 C -0.0325(4) 0.1249(2) 0.2327(4) 0.0730(17) Uani 1 1 d . . .
H24 H -0.0470 0.1351 0.1732 0.088 Uiso 1 1 calc R . .
C25 C 0.6309(4) 0.68412(19) 0.3106(4) 0.0532(12) Uani 1 1 d . . .
C26 C 0.5494(4) 0.6536(2) 0.3259(4) 0.0581(14) Uani 1 1 d . . .
C27 C 0.5609(5) 0.6374(3) 0.4115(4) 0.084(2) Uani 1 1 d . . .
H27 H 0.6186 0.6474 0.4595 0.100 Uiso 1 1 calc R . .
C28 C 0.4611(4) 0.6390(2) 0.2567(4) 0.0722(17) Uani 1 1 d . . .
H28 H 0.4499 0.6506 0.1984 0.087 Uiso 1 1 calc R . .
C29 C 0.9917(5) 0.1621(3) 0.9876(4) 0.088(2) Uani 1 1 d . . .
H29 H 1.0020 0.1424 1.0395 0.106 Uiso 1 1 calc R . .
C30 C 0.9077(5) 0.1515(3) 0.9151(5) 0.090(2) Uani 1 1 d . . .
H30 H 0.8645 0.1242 0.9174 0.107 Uiso 1 1 calc R . .
C31 C 0.8864(4) 0.1813(3) 0.8377(4) 0.0741(17) Uani 1 1 d . . .
C32 C 0.9623(6) 0.2149(4) 0.8373(6) 0.119(3) Uani 1 1 d . . .
H32 H 0.9565 0.2333 0.7850 0.143 Uiso 1 1 calc R . .
C33 C 1.0464(6) 0.2217(4) 0.9132(5) 0.114(3) Uani 1 1 d . . .
H33 H 1.0967 0.2442 0.9093 0.137 Uiso 1 1 calc R . .
C34 C 0.3834(4) 0.2067(2) 0.5340(4) 0.0650(15) Uani 1 1 d . . .
H34 H 0.3142 0.2073 0.5223 0.078 Uiso 1 1 calc R . .
C35 C 0.4468(4) 0.1946(2) 0.6185(4) 0.0721(16) Uani 1 1 d . . .
H35 H 0.4195 0.1878 0.6626 0.087 Uiso 1 1 calc R . .
C36 C 0.5490(5) 0.1921(3) 0.6411(4) 0.086(2) Uani 1 1 d . . .
C37 C 0.5820(6) 0.2054(5) 0.5735(6) 0.159(5) Uani 1 1 d . . .
H37 H 0.6511 0.2065 0.5851 0.191 Uiso 1 1 calc R . .
C38 C 0.5151(5) 0.2175(4) 0.4878(5) 0.129(4) Uani 1 1 d . . .
H38 H 0.5405 0.2257 0.4430 0.155 Uiso 1 1 calc R . .
C39 C 0.6180(5) 0.1793(3) 0.7356(4) 0.089(2) Uani 1 1 d . . .
H39 H 0.5796 0.1705 0.7742 0.107 Uiso 1 1 calc R . .
C40 C 0.7064(5) 0.1377(3) 0.7470(5) 0.090(2) Uani 1 1 d . . .
H40 H 0.7210 0.1197 0.8049 0.108 Uiso 1 1 calc R . .
C41 C 0.7835(5) 0.1835(3) 0.7618(4) 0.088(2) Uani 1 1 d . . .
H41 H 0.7911 0.1932 0.7049 0.105 Uiso 1 1 calc R . .
C42 C 0.7003(5) 0.2209(3) 0.7800(5) 0.101(2) Uani 1 1 d . . .
H42 H 0.6890 0.2539 0.7454 0.121 Uiso 1 1 calc R . .
C43 C 0.7250(6) 0.2307(4) 0.8794(6) 0.112(3) Uani 1 1 d . . .
C44 C 0.6998(7) 0.1950(6) 0.9368(6) 0.144(4) Uani 1 1 d . . .
H44 H 0.6525 0.1685 0.9110 0.172 Uiso 1 1 calc R . .
C45 C 0.7426(9) 0.1978(7) 1.0296(7) 0.197(7) Uani 1 1 d . . .
H45 H 0.7230 0.1750 1.0662 0.236 Uiso 1 1 calc R . .
C46 C 0.8178(18) 0.2371(13) 1.0667(15) 0.29(2) Uani 1 1 d . . .
H46 H 0.8586 0.2353 1.1272 0.349 Uiso 1 1 calc R . .
C47 C 0.8308(14) 0.2760(9) 1.0164(14) 0.268(18) Uani 1 1 d . . .
H47 H 0.8657 0.3064 1.0436 0.322 Uiso 1 1 calc R . .
C48 C 0.7912(7) 0.2718(5) 0.9194(9) 0.168(5) Uani 1 1 d . . .
H48 H 0.8098 0.2962 0.8843 0.202 Uiso 1 1 calc R . .
C49 C 0.6953(6) 0.0960(5) 0.6767(7) 0.140(4) Uani 1 1 d . . .
C50 C 0.7613(8) 0.0913(6) 0.6313(8) 0.191(6) Uani 1 1 d . . .
H50 H 0.8126 0.1162 0.6409 0.229 Uiso 1 1 calc R . .
C51 C 0.7522(12) 0.0492(10) 0.5703(13) 0.344(16) Uani 1 1 d . . .
H51 H 0.8007 0.0445 0.5441 0.413 Uiso 1 1 calc R . .
C52 C 0.6736(17) 0.0165(13) 0.5505(18) 0.46(3) Uani 1 1 d . . .
H52 H 0.6647 -0.0096 0.5070 0.549 Uiso 1 1 calc R . .
C53 C 0.6032(14) 0.0207(10) 0.5951(16) 0.374(18) Uani 1 1 d . . .
H53 H 0.5518 -0.0041 0.5856 0.449 Uiso 1 1 calc R . .
C54 C 0.6136(9) 0.0631(6) 0.6531(12) 0.246(9) Uani 1 1 d . . .
H54 H 0.5632 0.0694 0.6767 0.295 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
Zn2 O6 1.936(4) 1_665 ?
Zn2 O2 1.959(4) 2_655 ?
Zn2 O1 1.966(4) . ?
Zn2 N2 2.052(4) 2_756 ?
Zn2 C20 2.568(7) 1_665 ?
Zn1 O7 1.950(4) . ?
Zn1 O10 1.952(4) 2_645 ?
Zn1 O4 1.982(3) . ?
Zn1 N1 2.045(4) . ?
N1 C34 1.312(7) . ?
N1 C38 1.333(8) . ?
N2 C33 1.306(8) . ?
N2 C29 1.343(7) . ?
N2 Zn2 2.052(4) 2_746 ?
O1 C25 1.243(6) . ?
O2 C21 1.249(6) . ?
O2 Zn2 1.959(4) 2_645 ?
O3 C14 1.374(7) . ?
O3 C12 1.393(6) . ?
O4 C21 1.252(6) . ?
O5 C9 1.386(6) . ?
O5 C5 1.395(7) . ?
O6 C20 1.266(8) . ?
O6 Zn2 1.936(4) 1_445 ?
O7 C1 1.233(8) . ?
O8 C20 1.218(8) . ?
O9 C1 1.247(8) . ?
O10 C25 1.254(6) . ?
O10 Zn1 1.952(4) 2_655 ?
C1 C2 1.513(9) . ?
C2 C3 1.376(8) . ?
C2 C7 1.382(8) . ?
C3 C4 1.390(8) . ?
C4 C5 1.360(8) . ?
C5 C6 1.366(7) . ?
C6 C7 1.378(8) . ?
C8 C9 1.345(8) . ?
C8 C27 1.378(8) . ?
C9 C10 1.376(8) . ?
C10 C28 1.377(8) . ?
C11 C12 1.350(8) . ?
C11 C24 1.377(8) . ?
C12 C13 1.345(8) . ?
C13 C23 1.362(8) . ?
C14 C19 1.369(9) . ?
C14 C15 1.381(8) . ?
C15 C16 1.371(8) . ?
C16 C17 1.377(8) . ?
C17 C18 1.382(8) . ?
C17 C20 1.505(9) . ?
C18 C19 1.384(9) . ?
C20 Zn2 2.568(7) 1_445 ?
C21 C22 1.497(7) . ?
C22 C23 1.360(7) . ?
C22 C24 1.378(7) . ?
C25 C26 1.478(7) . ?
C26 C27 1.375(8) . ?
C26 C28 1.387(7) . ?
C29 C30 1.354(9) . ?
C30 C31 1.381(9) . ?
C31 C32 1.371(9) . ?
C31 C41 1.523(8) . ?
C32 C33 1.368(10) . ?
C34 C35 1.357(8) . ?
C35 C36 1.362(8) . ?
C36 C37 1.360(10) . ?
C36 C39 1.504(8) . ?
C37 C38 1.386(10) . ?
C39 C42 1.539(9) . ?
C39 C40 1.595(10) . ?
C40 C49 1.503(11) . ?
C40 C41 1.551(9) . ?
C41 C42 1.615(10) . ?
C42 C43 1.511(12) . ?
C43 C48 1.390(13) . ?
C43 C44 1.418(14) . ?
C44 C45 1.382(12) . ?
C45 C46 1.42(3) . ?
C46 C47 1.32(4) . ?
C47 C48 1.44(2) . ?
C49 C54 1.361(13) . ?
C49 C50 1.378(12) . ?
C50 C51 1.413(17) . ?
C51 C52 1.33(2) . ?
C52 C53 1.42(2) . ?
C53 C54 1.387(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
O6 Zn2 O2 133.8(2) 1_665 2_655 ?
O6 Zn2 O1 100.88(18) 1_665 . ?
O2 Zn2 O1 103.36(18) 2_655 . ?
O6 Zn2 N2 112.23(19) 1_665 2_756 ?
O2 Zn2 N2 98.86(18) 2_655 2_756 ?
O1 Zn2 N2 104.55(17) . 2_756 ?
O6 Zn2 C20 28.5(2) 1_665 1_665 ?
O2 Zn2 C20 110.2(2) 2_655 1_665 ?
O1 Zn2 C20 127.4(2) . 1_665 ?
N2 Zn2 C20 108.78(18) 2_756 1_665 ?
O7 Zn1 O10 134.9(2) . 2_645 ?
O7 Zn1 O4 102.45(18) . . ?
O10 Zn1 O4 106.94(16) 2_645 . ?
O7 Zn1 N1 107.65(19) . . ?
O10 Zn1 N1 100.71(19) 2_645 . ?
O4 Zn1 N1 99.01(16) . . ?
C34 N1 C38 116.8(5) . . ?
C34 N1 Zn1 123.8(4) . . ?
C38 N1 Zn1 119.3(4) . . ?
C33 N2 C29 113.8(5) . . ?
C33 N2 Zn2 125.5(5) . 2_746 ?
C29 N2 Zn2 119.6(4) . 2_746 ?
C25 O1 Zn2 131.6(4) . . ?
C21 O2 Zn2 138.6(4) . 2_645 ?
C14 O3 C12 118.4(5) . . ?
C21 O4 Zn1 133.7(4) . . ?
C9 O5 C5 117.1(5) . . ?
C20 O6 Zn2 104.7(5) . 1_445 ?
C1 O7 Zn1 102.9(5) . . ?
C25 O10 Zn1 140.9(4) . 2_655 ?
O7 C1 O9 123.4(7) . . ?
O7 C1 C2 117.8(7) . . ?
O9 C1 C2 118.6(6) . . ?
C3 C2 C7 118.4(5) . . ?
C3 C2 C1 120.8(6) . . ?
C7 C2 C1 120.8(6) . . ?
C2 C3 C4 120.6(6) . . ?
C5 C4 C3 119.9(6) . . ?
C4 C5 C6 120.2(6) . . ?
C4 C5 O5 123.9(5) . . ?
C6 C5 O5 115.8(5) . . ?
C5 C6 C7 120.0(6) . . ?
C6 C7 C2 120.8(5) . . ?
C9 C8 C27 120.1(6) . . ?
C8 C9 C10 120.5(6) . . ?
C8 C9 O5 120.1(6) . . ?
C10 C9 O5 119.4(5) . . ?
C9 C10 C28 119.2(5) . . ?
C12 C11 C24 119.7(5) . . ?
C13 C12 C11 119.6(5) . . ?
C13 C12 O3 121.0(6) . . ?
C11 C12 O3 119.3(5) . . ?
C12 C13 C23 121.4(6) . . ?
C19 C14 O3 125.1(5) . . ?
C19 C14 C15 119.6(6) . . ?
O3 C14 C15 115.3(6) . . ?
C16 C15 C14 119.2(6) . . ?
C15 C16 C17 122.1(5) . . ?
C16 C17 C18 118.1(6) . . ?
C16 C17 C20 122.8(6) . . ?
C18 C17 C20 119.1(6) . . ?
C17 C18 C19 120.1(6) . . ?
C14 C19 C18 120.7(6) . . ?
O8 C20 O6 122.1(7) . . ?
O8 C20 C17 121.7(7) . . ?
O6 C20 C17 116.1(7) . . ?
O8 C20 Zn2 75.3(4) . 1_445 ?
O6 C20 Zn2 46.8(3) . 1_445 ?
C17 C20 Zn2 162.9(6) . 1_445 ?
O2 C21 O4 125.1(5) . . ?
O2 C21 C22 116.8(5) . . ?
O4 C21 C22 118.0(5) . . ?
C23 C22 C24 117.8(5) . . ?
C23 C22 C21 122.0(5) . . ?
C24 C22 C21 120.1(5) . . ?
C22 C23 C13 120.5(5) . . ?
C11 C24 C22 121.0(6) . . ?
O1 C25 O10 126.4(5) . . ?
O1 C25 C26 117.2(5) . . ?
O10 C25 C26 116.3(5) . . ?
C27 C26 C28 117.3(5) . . ?
C27 C26 C25 119.8(5) . . ?
C28 C26 C25 122.9(5) . . ?
C26 C27 C8 121.5(6) . . ?
C10 C28 C26 121.3(5) . . ?
N2 C29 C30 125.2(6) . . ?
C29 C30 C31 119.7(6) . . ?
C32 C31 C30 114.9(6) . . ?
C32 C31 C41 120.1(6) . . ?
C30 C31 C41 124.6(6) . . ?
C33 C32 C31 120.7(7) . . ?
N2 C33 C32 124.8(7) . . ?
N1 C34 C35 123.0(5) . . ?
C34 C35 C36 122.3(6) . . ?
C37 C36 C35 114.4(6) . . ?
C37 C36 C39 124.0(6) . . ?
C35 C36 C39 121.4(6) . . ?
C36 C37 C38 121.6(7) . . ?
N1 C38 C37 121.7(6) . . ?
C36 C39 C42 115.3(6) . . ?
C36 C39 C40 117.2(6) . . ?
C42 C39 C40 87.9(5) . . ?
C49 C40 C41 121.1(7) . . ?
C49 C40 C39 120.6(6) . . ?
C41 C40 C39 90.4(6) . . ?
C31 C41 C40 120.9(6) . . ?
C31 C41 C42 115.6(6) . . ?
C40 C41 C42 86.7(5) . . ?
C43 C42 C39 116.4(7) . . ?
C43 C42 C41 111.9(6) . . ?
C39 C42 C41 90.1(6) . . ?
C48 C43 C44 117.6(10) . . ?
C48 C43 C42 117.8(11) . . ?
C44 C43 C42 123.5(8) . . ?
C45 C44 C43 122.7(13) . . ?
C44 C45 C46 117.1(18) . . ?
C47 C46 C45 121(2) . . ?
C46 C47 C48 120(2) . . ?
C43 C48 C47 118.9(16) . . ?
C54 C49 C50 118.3(10) . . ?
C54 C49 C40 118.9(9) . . ?
C50 C49 C40 122.7(9) . . ?
C49 C50 C51 120.8(13) . . ?
C52 C51 C50 119.5(14) . . ?
C51 C52 C53 120.9(16) . . ?
C54 C53 C52 117.7(16) . . ?
C49 C54 C53 122.0(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O7 Zn1 N1 C34 76.1(5) . . . . ?
O10 Zn1 N1 C34 -139.4(5) 2_645 . . . ?
O4 Zn1 N1 C34 -30.2(5) . . . . ?
O7 Zn1 N1 C38 -101.3(7) . . . . ?
O10 Zn1 N1 C38 43.2(6) 2_645 . . . ?
O4 Zn1 N1 C38 152.5(6) . . . . ?
O6 Zn2 O1 C25 81.1(5) 1_665 . . . ?
O2 Zn2 O1 C25 -59.3(5) 2_655 . . . ?
N2 Zn2 O1 C25 -162.3(5) 2_756 . . . ?
C20 Zn2 O1 C25 69.6(5) 1_665 . . . ?
O7 Zn1 O4 C21 97.8(5) . . . . ?
O10 Zn1 O4 C21 -47.6(5) 2_645 . . . ?
N1 Zn1 O4 C21 -151.8(5) . . . . ?
O10 Zn1 O7 C1 -43.1(5) 2_645 . . . ?
O4 Zn1 O7 C1 -173.0(4) . . . . ?
N1 Zn1 O7 C1 83.2(4) . . . . ?
Zn1 O7 C1 O9 -0.4(8) . . . . ?
Zn1 O7 C1 C2 -174.2(4) . . . . ?
O7 C1 C2 C3 -177.3(6) . . . . ?
O9 C1 C2 C3 8.6(9) . . . . ?
O7 C1 C2 C7 4.3(8) . . . . ?
O9 C1 C2 C7 -169.8(6) . . . . ?
C7 C2 C3 C4 -1.4(9) . . . . ?
C1 C2 C3 C4 -179.8(5) . . . . ?
C2 C3 C4 C5 2.0(9) . . . . ?
C3 C4 C5 C6 -1.9(9) . . . . ?
C3 C4 C5 O5 179.3(5) . . . . ?
C9 O5 C5 C4 2.6(8) . . . . ?
C9 O5 C5 C6 -176.2(5) . . . . ?
C4 C5 C6 C7 1.3(9) . . . . ?
O5 C5 C6 C7 -179.8(5) . . . . ?
C5 C6 C7 C2 -0.8(9) . . . . ?
C3 C2 C7 C6 0.8(9) . . . . ?
C1 C2 C7 C6 179.2(5) . . . . ?
C27 C8 C9 C10 -3.0(11) . . . . ?
C27 C8 C9 O5 178.0(6) . . . . ?
C5 O5 C9 C8 -95.3(7) . . . . ?
C5 O5 C9 C10 85.7(7) . . . . ?
C8 C9 C10 C28 1.9(10) . . . . ?
O5 C9 C10 C28 -179.2(5) . . . . ?
C24 C11 C12 C13 2.7(11) . . . . ?
C24 C11 C12 O3 178.5(6) . . . . ?
C14 O3 C12 C13 -90.0(8) . . . . ?
C14 O3 C12 C11 94.3(7) . . . . ?
C11 C12 C13 C23 -1.7(12) . . . . ?
O3 C12 C13 C23 -177.4(7) . . . . ?
C12 O3 C14 C19 4.2(9) . . . . ?
C12 O3 C14 C15 -175.3(5) . . . . ?
C19 C14 C15 C16 0.6(9) . . . . ?
O3 C14 C15 C16 -179.9(5) . . . . ?
C14 C15 C16 C17 -0.3(9) . . . . ?
C15 C16 C17 C18 -1.0(9) . . . . ?
C15 C16 C17 C20 178.7(5) . . . . ?
C16 C17 C18 C19 1.9(9) . . . . ?
C20 C17 C18 C19 -177.8(6) . . . . ?
O3 C14 C19 C18 -179.1(6) . . . . ?
C15 C14 C19 C18 0.4(10) . . . . ?
C17 C18 C19 C14 -1.7(10) . . . . ?
Zn2 O6 C20 O8 -1.0(7) 1_445 . . . ?
Zn2 O6 C20 C17 -179.2(4) 1_445 . . . ?
C16 C17 C20 O8 178.0(6) . . . . ?
C18 C17 C20 O8 -2.3(9) . . . . ?
C16 C17 C20 O6 -3.9(8) . . . . ?
C18 C17 C20 O6 175.9(5) . . . . ?
C16 C17 C20 Zn2 -5.9(17) . . . 1_445 ?
C18 C17 C20 Zn2 173.8(11) . . . 1_445 ?
Zn2 O2 C21 O4 -12.8(10) 2_645 . . . ?
Zn2 O2 C21 C22 168.0(4) 2_645 . . . ?
Zn1 O4 C21 O2 -6.8(9) . . . . ?
Zn1 O4 C21 C22 172.4(4) . . . . ?
O2 C21 C22 C23 167.7(6) . . . . ?
O4 C21 C22 C23 -11.6(8) . . . . ?
O2 C21 C22 C24 -11.5(8) . . . . ?
O4 C21 C22 C24 169.3(5) . . . . ?
C24 C22 C23 C13 0.6(11) . . . . ?
C21 C22 C23 C13 -178.6(7) . . . . ?
C12 C13 C23 C22 0.0(13) . . . . ?
C12 C11 C24 C22 -2.1(10) . . . . ?
C23 C22 C24 C11 0.4(10) . . . . ?
C21 C22 C24 C11 179.6(6) . . . . ?
Zn2 O1 C25 O10 -2.3(8) . . . . ?
Zn2 O1 C25 C26 174.6(3) . . . . ?
Zn1 O10 C25 O1 -4.0(10) 2_655 . . . ?
Zn1 O10 C25 C26 179.1(4) 2_655 . . . ?
O1 C25 C26 C27 3.5(8) . . . . ?
O10 C25 C26 C27 -179.3(6) . . . . ?
O1 C25 C26 C28 -174.9(5) . . . . ?
O10 C25 C26 C28 2.3(8) . . . . ?
C28 C26 C27 C8 1.6(10) . . . . ?
C25 C26 C27 C8 -176.9(6) . . . . ?
C9 C8 C27 C26 1.2(12) . . . . ?
C9 C10 C28 C26 1.1(10) . . . . ?
C27 C26 C28 C10 -2.7(9) . . . . ?
C25 C26 C28 C10 175.7(6) . . . . ?
C33 N2 C29 C30 -5.8(11) . . . . ?
Zn2 N2 C29 C30 162.9(6) 2_746 . . . ?
N2 C29 C30 C31 -2.9(12) . . . . ?
C29 C30 C31 C32 9.3(11) . . . . ?
C29 C30 C31 C41 -163.2(7) . . . . ?
C30 C31 C32 C33 -7.3(13) . . . . ?
C41 C31 C32 C33 165.5(8) . . . . ?
C29 N2 C33 C32 8.1(13) . . . . ?
Zn2 N2 C33 C32 -159.9(8) 2_746 . . . ?
C31 C32 C33 N2 -1.6(16) . . . . ?
C38 N1 C34 C35 -1.5(10) . . . . ?
Zn1 N1 C34 C35 -178.9(4) . . . . ?
N1 C34 C35 C36 -1.0(10) . . . . ?
C34 C35 C36 C37 3.4(12) . . . . ?
C34 C35 C36 C39 179.1(6) . . . . ?
C35 C36 C37 C38 -3.6(16) . . . . ?
C39 C36 C37 C38 -179.1(10) . . . . ?
C34 N1 C38 C37 1.3(14) . . . . ?
Zn1 N1 C38 C37 178.9(9) . . . . ?
C36 C37 C38 N1 1.3(18) . . . . ?
C37 C36 C39 C42 51.9(12) . . . . ?
C35 C36 C39 C42 -123.4(8) . . . . ?
C37 C36 C39 C40 -49.4(12) . . . . ?
C35 C36 C39 C40 135.3(7) . . . . ?
C36 C39 C40 C49 -26.8(11) . . . . ?
C42 C39 C40 C49 -144.3(8) . . . . ?
C36 C39 C40 C41 100.3(6) . . . . ?
C42 C39 C40 C41 -17.2(5) . . . . ?
C32 C31 C41 C40 164.3(7) . . . . ?
C30 C31 C41 C40 -23.7(11) . . . . ?
C32 C31 C41 C42 -93.4(9) . . . . ?
C30 C31 C41 C42 78.6(9) . . . . ?
C49 C40 C41 C31 -98.9(9) . . . . ?
C39 C40 C41 C31 134.4(6) . . . . ?
C49 C40 C41 C42 143.1(8) . . . . ?
C39 C40 C41 C42 16.4(5) . . . . ?
C36 C39 C42 C43 142.6(7) . . . . ?
C40 C39 C42 C43 -98.2(7) . . . . ?
C36 C39 C42 C41 -102.7(6) . . . . ?
C40 C39 C42 C41 16.5(5) . . . . ?
C31 C41 C42 C43 -21.2(9) . . . . ?
C40 C41 C42 C43 101.7(7) . . . . ?
C31 C41 C42 C39 -139.9(6) . . . . ?
C40 C41 C42 C39 -17.0(5) . . . . ?
C39 C42 C43 C48 -173.4(7) . . . . ?
C41 C42 C43 C48 85.0(9) . . . . ?
C39 C42 C43 C44 18.5(11) . . . . ?
C41 C42 C43 C44 -83.1(9) . . . . ?
C48 C43 C44 C45 -3.8(14) . . . . ?
C42 C43 C44 C45 164.3(9) . . . . ?
C43 C44 C45 C46 -2.8(19) . . . . ?
C44 C45 C46 C47 14(3) . . . . ?
C45 C46 C47 C48 -18(4) . . . . ?
C44 C43 C48 C47 0.1(15) . . . . ?
C42 C43 C48 C47 -168.7(11) . . . . ?
C46 C47 C48 C43 11(3) . . . . ?
C41 C40 C49 C54 -166.5(12) . . . . ?
C39 C40 C49 C54 -55.1(16) . . . . ?
C41 C40 C49 C50 9.7(16) . . . . ?
C39 C40 C49 C50 121.1(12) . . . . ?
C54 C49 C50 C51 -8(2) . . . . ?
C40 C49 C50 C51 175.5(15) . . . . ?
C49 C50 C51 C52 6(4) . . . . ?
C50 C51 C52 C53 -5(5) . . . . ?
C51 C52 C53 C54 6(5) . . . . ?
C50 C49 C54 C53 10(3) . . . . ?
C40 C49 C54 C53 -174(2) . . . . ?
C52 C53 C54 C49 -9(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.094
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.076

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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
_platon_squeeze_void_content
1 0.000 0.000 0.000 507 49 ' '
2 0.000 0.500 0.500 507 49 ' '
_platon_squeeze_details          
;

The uncoordinated N-donor ligands were highly disordered and could not be 
modeled properly, thus the SQUEEZE routine of PLATON was applied 
to remove the contributions to the scattering from the ligand 
molecules. The reported refinements are of the guest-free structures 
using the *.hkp files produced via the SQUEEZE routine.  
These ligand molecules (one quarter of 4-spy molecule) were directly 
included in the final 
molecular formula based on the elemental analysis and SQUEEZE analyses.
;
####################################################################### 
# 
# 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
_audit_block_doi                 10.5517/cc12pdcj
_database_code_depnum_ccdc_archive 'CCDC 1003667'
_audit_update_record             
;
2015-05-10 deposited with the CCDC.
2015-05-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66.25 H47.75 N2.25 O11.25 Zn2'
_chemical_formula_weight         1186.06

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'
Zn Zn 0.2839 1.4301 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   Cc

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'

_cell_length_a                   14.934(3)
_cell_length_b                   24.781(4)
_cell_length_c                   16.383(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.435(4)
_cell_angle_gamma                90.00
_cell_volume                     5717.8(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9734
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      25.68

_exptl_crystal_description       Rodlike
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2444
_exptl_absorpt_coefficient_mu    0.904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8410
_exptl_absorpt_correction_T_max  0.8480
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            91786
_diffrn_reflns_av_R_equivalents  0.2402
_diffrn_reflns_av_sigmaI/netI    0.0856
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.40
_diffrn_reflns_theta_max         25.01
_reflns_number_total             10055
_reflns_number_gt                8759
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          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)+(0.2000P)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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.59(2)
_refine_ls_number_reflns         10055
_refine_ls_number_parameters     685
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1129
_refine_ls_R_factor_gt           0.1051
_refine_ls_wR_factor_ref         0.2791
_refine_ls_wR_factor_gt          0.2715
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_restrained_S_all      1.164
_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 0.31722(6) 0.97555(4) 0.35909(6) 0.0319(3) Uani 1 1 d . . .
Zn2 Zn -0.04421(7) 0.50092(4) 0.56302(7) 0.0392(3) Uani 1 1 d . . .
N1 N 0.2290(5) 0.9551(3) 0.2398(4) 0.0318(15) Uani 1 1 d . . .
N2 N 0.0354(6) 0.4754(3) 0.6870(6) 0.0431(19) Uani 1 1 d . . .
O1 O 0.2605(5) 0.9323(3) 0.4290(4) 0.0434(15) Uani 1 1 d . . .
O2 O 0.3357(5) 0.9659(3) 0.5589(4) 0.0444(15) Uani 1 1 d . . .
O3 O -0.0668(4) 1.4358(2) 0.3619(4) 0.0343(13) Uani 1 1 d . . .
O4 O 0.0159(5) 1.4546(3) 0.4978(4) 0.0396(14) Uani 1 1 d . . .
O5 O 0.2062(5) 1.0526(3) 0.3650(5) 0.0507(18) Uani 1 1 d . . .
O6 O 0.3595(4) 1.0511(3) 0.3885(5) 0.0445(15) Uani 1 1 d . . .
O7 O 0.3061(4) 1.3044(3) 0.3996(5) 0.0490(17) Uani 1 1 d . . .
O8 O -0.0849(4) 0.5760(2) 0.5903(4) 0.0379(14) Uani 1 1 d . . .
O9 O 0.0492(5) 0.5732(3) 0.5666(4) 0.0429(15) Uani 1 1 d . . .
O10 O 0.0211(5) 0.8245(3) 0.6380(5) 0.0510(17) Uani 1 1 d . . .
C1 C 0.1362(7) 0.9564(5) 0.2278(6) 0.046(2) Uani 1 1 d . . .
H1 H 0.1153 0.9722 0.2697 0.055 Uiso 1 1 calc R . .
C2 C 0.0727(7) 0.9355(4) 0.1569(7) 0.048(2) Uani 1 1 d . . .
H2 H 0.0088 0.9366 0.1517 0.057 Uiso 1 1 calc R . .
C3 C 0.0987(6) 0.9120(4) 0.0898(6) 0.039(2) Uani 1 1 d . . .
C4 C 0.1941(7) 0.9138(4) 0.1018(5) 0.038(2) Uani 1 1 d . . .
H4 H 0.2166 0.8998 0.0597 0.046 Uiso 1 1 calc R . .
C5 C 0.2562(6) 0.9360(4) 0.1748(6) 0.0360(19) Uani 1 1 d . . .
H5 H 0.3200 0.9380 0.1799 0.043 Uiso 1 1 calc R . .
C6 C 0.0302(7) 0.8868(5) 0.0176(6) 0.048(2) Uani 1 1 d . . .
H6 H -0.0274 0.9045 -0.0076 0.058 Uiso 1 1 calc R . .
C7 C 0.0428(8) 0.8389(5) -0.0171(7) 0.053(3) Uani 1 1 d . . .
H7 H 0.1035 0.8242 0.0038 0.064 Uiso 1 1 calc R . .
C8 C -0.0278(9) 0.8078(5) -0.0833(8) 0.059(3) Uani 1 1 d . . .
C9 C -0.1006(9) 0.8313(5) -0.1470(8) 0.060(3) Uani 1 1 d . . .
H9 H -0.1029 0.8687 -0.1505 0.072 Uiso 1 1 calc R . .
C10 C -0.1726(10) 0.8013(6) -0.2080(8) 0.063(3) Uani 1 1 d . . .
C11 C -0.1644(10) 0.7422(5) -0.2007(9) 0.065(3) Uani 1 1 d . . .
C12 C -0.0871(10) 0.7185(5) -0.1351(11) 0.074(4) Uani 1 1 d . . .
H12 H -0.0847 0.6813 -0.1274 0.089 Uiso 1 1 calc R . .
C13 C -0.0210(10) 0.7481(6) -0.0867(9) 0.069(3) Uani 1 1 d . . .
H13 H 0.0343 0.7315 -0.0516 0.083 Uiso 1 1 calc R . .
C14 C -0.2351(11) 0.7139(6) -0.2609(10) 0.077(4) Uani 1 1 d . . .
H14 H -0.2334 0.6764 -0.2566 0.093 Uiso 1 1 calc R . .
C15 C -0.3085(15) 0.7365(8) -0.3271(14) 0.104(6) Uani 1 1 d . . .
H15 H -0.3528 0.7152 -0.3677 0.125 Uiso 1 1 calc R . .
C16 C -0.3134(13) 0.7937(8) -0.3305(10) 0.091(5) Uani 1 1 d . . .
H16 H -0.3621 0.8111 -0.3730 0.110 Uiso 1 1 calc R . .
C17 C -0.2450(12) 0.8224(7) -0.2701(10) 0.088(4) Uani 1 1 d . . .
H17 H -0.2498 0.8598 -0.2727 0.105 Uiso 1 1 calc R . .
C18 C -0.0033(6) 0.4621(4) 0.7470(6) 0.041(2) Uani 1 1 d . . .
H18 H -0.0687 0.4570 0.7288 0.050 Uiso 1 1 calc R . .
C19 C 0.0444(7) 0.4556(4) 0.8302(6) 0.042(2) Uani 1 1 d . . .
H19 H 0.0122 0.4453 0.8674 0.050 Uiso 1 1 calc R . .
C20 C 0.1430(7) 0.4641(4) 0.8636(7) 0.041(2) Uani 1 1 d . . .
C21 C 0.1854(7) 0.4785(4) 0.8009(6) 0.043(2) Uani 1 1 d . . .
H21 H 0.2505 0.4846 0.8177 0.051 Uiso 1 1 calc R . .
C22 C 0.1303(7) 0.4834(5) 0.7151(7) 0.046(2) Uani 1 1 d . . .
H22 H 0.1595 0.4926 0.6750 0.055 Uiso 1 1 calc R . .
C23 C 0.1931(7) 0.4648(4) 0.9558(6) 0.041(2) Uani 1 1 d . . .
H23 H 0.1680 0.4445 0.9908 0.049 Uiso 1 1 calc R . .
C24 C 0.2727(7) 0.4924(4) 0.9942(7) 0.041(2) Uani 1 1 d . . .
H24 H 0.2984 0.5108 0.9578 0.050 Uiso 1 1 calc R . .
C25 C 0.3230(7) 0.4970(4) 1.0848(7) 0.041(2) Uani 1 1 d . . .
C26 C 0.3889(7) 0.5403(5) 1.1172(7) 0.048(2) Uani 1 1 d . . .
H26 H 0.3985 0.5652 1.0784 0.057 Uiso 1 1 calc R . .
C27 C 0.4388(8) 0.5462(5) 1.2046(8) 0.053(3) Uani 1 1 d . . .
H27 H 0.4787 0.5756 1.2241 0.064 Uiso 1 1 calc R . .
C28 C 0.4290(7) 0.5077(4) 1.2637(7) 0.043(2) Uani 1 1 d . . .
C29 C 0.3658(7) 0.4635(4) 1.2326(7) 0.043(2) Uani 1 1 d . . .
C30 C 0.3141(7) 0.4589(4) 1.1463(6) 0.043(2) Uani 1 1 d . . .
H30 H 0.2722 0.4302 1.1277 0.052 Uiso 1 1 calc R . .
C31 C 0.3565(8) 0.4243(4) 1.2955(7) 0.047(2) Uani 1 1 d . . .
H31 H 0.3149 0.3954 1.2770 0.056 Uiso 1 1 calc R . .
C32 C 0.4075(7) 0.4293(5) 1.3803(7) 0.049(2) Uani 1 1 d . . .
H32 H 0.4006 0.4041 1.4199 0.059 Uiso 1 1 calc R . .
C33 C 0.4714(7) 0.4728(4) 1.4090(8) 0.049(3) Uani 1 1 d . . .
H33 H 0.5064 0.4755 1.4675 0.059 Uiso 1 1 calc R . .
C34 C 0.4829(8) 0.5099(5) 1.3544(8) 0.051(3) Uani 1 1 d . . .
H34 H 0.5263 0.5377 1.3755 0.061 Uiso 1 1 calc R . .
C35 C -0.0112(6) 0.5978(3) 0.5849(5) 0.0302(17) Uani 1 1 d . . .
C36 C -0.0007(6) 0.6579(4) 0.6023(5) 0.0327(18) Uani 1 1 d . . .
C37 C -0.0715(6) 0.6889(4) 0.6191(5) 0.0342(18) Uani 1 1 d . . .
H37 H -0.1256 0.6717 0.6224 0.041 Uiso 1 1 calc R . .
C38 C -0.0632(7) 0.7423(4) 0.6304(6) 0.041(2) Uani 1 1 d . . .
H38 H -0.1114 0.7617 0.6412 0.049 Uiso 1 1 calc R . .
C39 C 0.0180(7) 0.7694(4) 0.6261(6) 0.0379(19) Uani 1 1 d . . .
C40 C 0.0898(6) 0.7396(4) 0.6130(6) 0.040(2) Uani 1 1 d . . .
H40 H 0.1454 0.7566 0.6133 0.048 Uiso 1 1 calc R . .
C41 C 0.0801(6) 0.6849(4) 0.5996(6) 0.0360(18) Uani 1 1 d . . .
H41 H 0.1282 0.6656 0.5886 0.043 Uiso 1 1 calc R . .
C42 C 0.1339(8) 0.8762(4) 0.4873(6) 0.049(2) Uani 1 1 d . . .
H42 H 0.1305 0.8721 0.4299 0.059 Uiso 1 1 calc R . .
C43 C 0.0715(7) 0.8486(4) 0.5177(7) 0.044(2) Uani 1 1 d . . .
H43 H 0.0239 0.8273 0.4807 0.052 Uiso 1 1 calc R . .
C44 C 0.0809(6) 0.8532(4) 0.6037(6) 0.0382(19) Uani 1 1 d . . .
C45 C 0.1464(7) 0.8875(4) 0.6607(6) 0.039(2) Uani 1 1 d . . .
H45 H 0.1494 0.8910 0.7180 0.047 Uiso 1 1 calc R . .
C46 C 0.2069(7) 0.9162(4) 0.6281(7) 0.045(2) Uani 1 1 d . . .
H46 H 0.2511 0.9397 0.6642 0.054 Uiso 1 1 calc R . .
C47 C 0.0840(7) 1.3796(4) 0.3392(6) 0.041(2) Uani 1 1 d . . .
H47 H 0.0334 1.3886 0.2900 0.050 Uiso 1 1 calc R . .
C48 C 0.1557(7) 1.3479(4) 0.3313(6) 0.042(2) Uani 1 1 d . . .
H48 H 0.1541 1.3355 0.2772 0.050 Uiso 1 1 calc R . .
C49 C 0.2303(6) 1.3345(3) 0.4048(6) 0.0366(19) Uani 1 1 d . . .
C50 C 0.2337(6) 1.3540(4) 0.4845(6) 0.041(2) Uani 1 1 d . . .
H50 H 0.2848 1.3457 0.5338 0.049 Uiso 1 1 calc R . .
C51 C 0.1614(7) 1.3855(4) 0.4902(6) 0.0378(19) Uani 1 1 d . . .
H51 H 0.1634 1.3987 0.5440 0.045 Uiso 1 1 calc R . .
C52 C 0.2944(6) 1.2483(3) 0.3930(6) 0.0321(17) Uani 1 1 d . . .
C53 C 0.2115(7) 1.2216(4) 0.3854(7) 0.047(2) Uani 1 1 d . . .
H53 H 0.1569 1.2407 0.3828 0.056 Uiso 1 1 calc R . .
C54 C 0.2106(7) 1.1664(4) 0.3819(6) 0.044(2) Uani 1 1 d . . .
H54 H 0.1547 1.1481 0.3770 0.053 Uiso 1 1 calc R . .
C55 C 0.2900(6) 1.1370(4) 0.3854(5) 0.0329(17) Uani 1 1 d . . .
C56 C 0.3710(6) 1.1633(4) 0.3897(6) 0.0383(19) Uani 1 1 d . . .
H56 H 0.4242 1.1437 0.3900 0.046 Uiso 1 1 calc R . .
C57 C 0.3756(6) 1.2201(4) 0.3937(7) 0.045(2) Uani 1 1 d . . .
H57 H 0.4310 1.2383 0.3967 0.054 Uiso 1 1 calc R . .
C58 C 0.2838(6) 1.0765(4) 0.3787(5) 0.0347(18) Uani 1 1 d . . .
C59 C 0.2704(6) 0.9384(3) 0.5072(5) 0.0301(17) Uani 1 1 d . . .
C60 C 0.2027(6) 0.9103(4) 0.5422(6) 0.0364(18) Uani 1 1 d . . .
C61 C 0.0046(6) 1.4328(3) 0.4260(6) 0.0309(17) Uani 1 1 d . . .
C62 C 0.0853(6) 1.3985(3) 0.4182(5) 0.0306(17) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.955(7) . ?
Zn1 O3 1.980(6) 3_545 ?
Zn1 O6 1.982(6) . ?
Zn1 N1 2.025(7) . ?
Zn1 C58 2.593(9) . ?
Zn2 O2 1.973(6) 3_445 ?
Zn2 O4 1.976(6) 1_545 ?
Zn2 O8 2.052(6) . ?
Zn2 N2 2.082(10) . ?
Zn2 O9 2.259(6) . ?
Zn2 C35 2.454(9) . ?
N1 C1 1.334(12) . ?
N1 C5 1.345(12) . ?
N2 C18 1.336(13) . ?
N2 C22 1.351(14) . ?
O1 C59 1.249(11) . ?
O2 C59 1.258(11) . ?
O2 Zn2 1.973(6) 3 ?
O3 C61 1.225(11) . ?
O3 Zn1 1.980(6) 3_455 ?
O4 C61 1.254(11) . ?
O4 Zn2 1.976(6) 1_565 ?
O5 C58 1.254(12) . ?
O6 C58 1.257(11) . ?
O7 C49 1.382(10) . ?
O7 C52 1.401(10) . ?
O8 C35 1.257(10) . ?
O9 C35 1.207(11) . ?
O10 C39 1.379(12) . ?
O10 C44 1.397(11) . ?
C1 C2 1.334(15) . ?
C2 C3 1.409(14) . ?
C3 C4 1.372(13) . ?
C3 C6 1.425(15) . ?
C4 C5 1.361(14) . ?
C6 C7 1.357(17) . ?
C7 C8 1.456(17) . ?
C8 C9 1.362(18) . ?
C8 C13 1.485(19) . ?
C9 C10 1.411(18) . ?
C10 C17 1.32(2) . ?
C10 C11 1.473(19) . ?
C11 C14 1.37(2) . ?
C11 C12 1.42(2) . ?
C12 C13 1.27(2) . ?
C14 C15 1.38(3) . ?
C15 C16 1.42(3) . ?
C16 C17 1.36(2) . ?
C18 C19 1.321(15) . ?
C19 C20 1.406(14) . ?
C20 C21 1.420(14) . ?
C20 C23 1.446(15) . ?
C21 C22 1.378(15) . ?
C23 C24 1.333(15) . ?
C24 C25 1.428(16) . ?
C25 C30 1.418(15) . ?
C25 C26 1.434(15) . ?
C26 C27 1.385(16) . ?
C27 C28 1.400(17) . ?
C28 C29 1.424(15) . ?
C28 C34 1.437(16) . ?
C29 C30 1.372(15) . ?
C29 C31 1.455(14) . ?
C31 C32 1.350(15) . ?
C32 C33 1.411(16) . ?
C33 C34 1.333(18) . ?
C35 C36 1.513(12) . ?
C36 C41 1.394(12) . ?
C36 C37 1.407(13) . ?
C37 C38 1.337(14) . ?
C38 C39 1.408(13) . ?
C39 C40 1.377(14) . ?
C40 C41 1.371(13) . ?
C42 C43 1.376(14) . ?
C42 C60 1.401(13) . ?
C43 C44 1.373(14) . ?
C44 C45 1.394(13) . ?
C45 C46 1.389(14) . ?
C46 C60 1.396(15) . ?
C47 C48 1.369(13) . ?
C47 C62 1.370(13) . ?
C48 C49 1.381(14) . ?
C49 C50 1.378(14) . ?
C50 C51 1.363(13) . ?
C51 C62 1.375(12) . ?
C52 C53 1.372(13) . ?
C52 C57 1.395(12) . ?
C53 C54 1.370(15) . ?
C54 C55 1.376(13) . ?
C55 C56 1.356(13) . ?
C55 C58 1.503(12) . ?
C56 C57 1.409(13) . ?
C59 C60 1.490(12) . ?
C61 C62 1.515(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
O1 Zn1 O3 105.1(3) . 3_545 ?
O1 Zn1 O6 122.7(3) . . ?
O3 Zn1 O6 105.0(3) 3_545 . ?
O1 Zn1 N1 99.1(3) . . ?
O3 Zn1 N1 100.4(3) 3_545 . ?
O6 Zn1 N1 121.5(3) . . ?
O1 Zn1 C58 108.5(3) . . ?
O3 Zn1 C58 132.9(3) 3_545 . ?
O6 Zn1 C58 28.1(3) . . ?
N1 Zn1 C58 105.7(3) . . ?
O2 Zn2 O4 107.2(3) 3_445 1_545 ?
O2 Zn2 O8 94.3(3) 3_445 . ?
O4 Zn2 O8 149.9(3) 1_545 . ?
O2 Zn2 N2 96.7(3) 3_445 . ?
O4 Zn2 N2 97.8(3) 1_545 . ?
O8 Zn2 N2 100.2(3) . . ?
O2 Zn2 O9 153.7(3) 3_445 . ?
O4 Zn2 O9 95.0(3) 1_545 . ?
O8 Zn2 O9 60.1(2) . . ?
N2 Zn2 O9 93.9(3) . . ?
O2 Zn2 C35 124.9(3) 3_445 . ?
O4 Zn2 C35 122.8(3) 1_545 . ?
O8 Zn2 C35 30.8(3) . . ?
N2 Zn2 C35 97.7(3) . . ?
O9 Zn2 C35 29.3(2) . . ?
C1 N1 C5 117.6(8) . . ?
C1 N1 Zn1 116.5(6) . . ?
C5 N1 Zn1 125.6(6) . . ?
C18 N2 C22 116.6(9) . . ?
C18 N2 Zn2 123.1(7) . . ?
C22 N2 Zn2 118.8(7) . . ?
C59 O1 Zn1 127.4(6) . . ?
C59 O2 Zn2 138.9(6) . 3 ?
C61 O3 Zn1 123.8(5) . 3_455 ?
C61 O4 Zn2 144.5(6) . 1_565 ?
C58 O6 Zn1 104.1(5) . . ?
C49 O7 C52 117.1(7) . . ?
C35 O8 Zn2 92.6(5) . . ?
C35 O9 Zn2 84.3(5) . . ?
C39 O10 C44 116.3(7) . . ?
N1 C1 C2 121.5(9) . . ?
C1 C2 C3 122.6(9) . . ?
C4 C3 C2 114.6(9) . . ?
C4 C3 C6 123.9(9) . . ?
C2 C3 C6 121.4(9) . . ?
C5 C4 C3 120.7(8) . . ?
N1 C5 C4 122.7(8) . . ?
C7 C6 C3 124.7(10) . . ?
C6 C7 C8 127.4(10) . . ?
C9 C8 C7 122.7(12) . . ?
C9 C8 C13 116.4(11) . . ?
C7 C8 C13 120.8(12) . . ?
C8 C9 C10 123.0(12) . . ?
C17 C10 C9 125.0(13) . . ?
C17 C10 C11 118.7(13) . . ?
C9 C10 C11 116.2(12) . . ?
C14 C11 C12 124.8(13) . . ?
C14 C11 C10 115.2(14) . . ?
C12 C11 C10 119.9(12) . . ?
C13 C12 C11 120.1(13) . . ?
C12 C13 C8 123.2(13) . . ?
C11 C14 C15 125.3(16) . . ?
C14 C15 C16 117.0(17) . . ?
C17 C16 C15 118.5(19) . . ?
C10 C17 C16 125.3(18) . . ?
C19 C18 N2 124.8(9) . . ?
C18 C19 C20 121.3(9) . . ?
C19 C20 C21 114.6(9) . . ?
C19 C20 C23 121.3(8) . . ?
C21 C20 C23 123.6(9) . . ?
C22 C21 C20 120.1(9) . . ?
N2 C22 C21 122.5(9) . . ?
C24 C23 C20 124.7(9) . . ?
C23 C24 C25 127.6(9) . . ?
C30 C25 C24 123.0(9) . . ?
C30 C25 C26 116.8(10) . . ?
C24 C25 C26 120.2(9) . . ?
C27 C26 C25 121.9(10) . . ?
C26 C27 C28 120.0(10) . . ?
C27 C28 C29 119.1(11) . . ?
C27 C28 C34 122.5(10) . . ?
C29 C28 C34 118.4(11) . . ?
C30 C29 C28 120.7(10) . . ?
C30 C29 C31 121.4(9) . . ?
C28 C29 C31 117.9(10) . . ?
C29 C30 C25 121.5(10) . . ?
C32 C31 C29 120.9(10) . . ?
C31 C32 C33 120.0(10) . . ?
C34 C33 C32 121.8(11) . . ?
C33 C34 C28 120.9(11) . . ?
O9 C35 O8 123.0(8) . . ?
O9 C35 C36 120.3(7) . . ?
O8 C35 C36 116.7(7) . . ?
O9 C35 Zn2 66.4(5) . . ?
O8 C35 Zn2 56.6(4) . . ?
C36 C35 Zn2 173.2(6) . . ?
C41 C36 C37 117.3(8) . . ?
C41 C36 C35 120.3(8) . . ?
C37 C36 C35 122.4(7) . . ?
C38 C37 C36 121.8(8) . . ?
C37 C38 C39 120.4(8) . . ?
C40 C39 O10 124.2(8) . . ?
C40 C39 C38 118.7(8) . . ?
O10 C39 C38 117.0(8) . . ?
C41 C40 C39 120.5(8) . . ?
C40 C41 C36 121.1(8) . . ?
C43 C42 C60 120.6(9) . . ?
C44 C43 C42 118.7(9) . . ?
C43 C44 C45 123.1(9) . . ?
C43 C44 O10 120.7(8) . . ?
C45 C44 O10 116.2(8) . . ?
C46 C45 C44 117.2(9) . . ?
C45 C46 C60 121.1(9) . . ?
C48 C47 C62 121.3(9) . . ?
C47 C48 C49 119.0(8) . . ?
C50 C49 C48 120.5(8) . . ?
C50 C49 O7 118.3(8) . . ?
C48 C49 O7 121.1(8) . . ?
C51 C50 C49 119.1(8) . . ?
C50 C51 C62 121.5(8) . . ?
C53 C52 C57 121.1(8) . . ?
C53 C52 O7 124.8(7) . . ?
C57 C52 O7 114.1(7) . . ?
C54 C53 C52 118.7(8) . . ?
C53 C54 C55 122.1(9) . . ?
C56 C55 C54 119.3(9) . . ?
C56 C55 C58 121.1(8) . . ?
C54 C55 C58 119.5(8) . . ?
C55 C56 C57 120.8(8) . . ?
C52 C57 C56 118.0(8) . . ?
O5 C58 O6 121.5(8) . . ?
O5 C58 C55 121.1(8) . . ?
O6 C58 C55 117.4(8) . . ?
O5 C58 Zn1 74.0(5) . . ?
O6 C58 Zn1 47.9(4) . . ?
C55 C58 Zn1 164.1(7) . . ?
O1 C59 O2 123.8(8) . . ?
O1 C59 C60 118.3(8) . . ?
O2 C59 C60 117.8(7) . . ?
C46 C60 C42 119.1(8) . . ?
C46 C60 C59 122.1(8) . . ?
C42 C60 C59 118.8(8) . . ?
O3 C61 O4 125.8(8) . . ?
O3 C61 C62 116.9(7) . . ?
O4 C61 C62 117.3(7) . . ?
C47 C62 C51 118.7(8) . . ?
C47 C62 C61 120.6(8) . . ?
C51 C62 C61 120.8(7) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.736
_refine_diff_density_min         -1.252
_refine_diff_density_rms         0.188
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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
_platon_squeeze_void_content
1 -0.065 0.750 0.177 519 87 ' '
2 -0.065 0.250 0.677 519 87 ' '
_platon_squeeze_details          
;
The uncoordinated N-donor ligands were highly disordered and could not be 
modeled properly, thus the SQUEEZE routine of PLATON was applied 
to remove the contributions to the scattering from the ligand 
molecules. The reported refinements are of the guest-free structures 
using the *.hkp files produced via the SQUEEZE routine.  
These ligand molecules (one quarter of 2-npy and one point two five
 water molecules) were directly included in the final 
molecular formula based on the elemental analysis and SQUEEZE analyses.
;
####################################################################### 
# 
# 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
_audit_block_doi                 10.5517/cc12pddk
_database_code_depnum_ccdc_archive 'CCDC 1003668'
_audit_update_record             
;
2015-05-10 deposited with the CCDC.
2015-05-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66.25 H45.25 N2.25 O10 Zn2'
_chemical_formula_weight         1163.54

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   P21/c

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

_cell_length_a                   14.5426(6)
_cell_length_b                   25.0252(7)
_cell_length_c                   16.5912(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.841(5)
_cell_angle_gamma                90.00
_cell_volume                     5679.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8325
_cell_measurement_theta_min      3.3340
_cell_measurement_theta_max      25.6870

_exptl_crystal_description       rodlike
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2394
_exptl_absorpt_coefficient_mu    0.907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8261
_exptl_absorpt_correction_T_max  0.8400
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            40709
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.81
_diffrn_reflns_theta_max         25.01
_reflns_number_total             9980
_reflns_number_gt                7009
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          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)+(0.1075P)²+26.0959P] 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         9980
_refine_ls_number_parameters     685
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1297
_refine_ls_R_factor_gt           0.0990
_refine_ls_wR_factor_ref         0.2645
_refine_ls_wR_factor_gt          0.2479
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_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 1.14109(6) -0.28745(3) 1.10130(6) 0.0435(3) Uani 1 1 d . . .
Zn2 Zn 0.70917(7) 0.22970(4) 1.19071(6) 0.0496(3) Uani 1 1 d . . .
N1 N 0.6171(4) 0.2168(2) 1.0724(4) 0.0410(14) Uani 1 1 d . . .
N2 N 1.0550(5) -0.3105(2) 0.9812(4) 0.0496(16) Uani 1 1 d . . .
O1 O 1.0606(6) -0.2123(2) 1.1358(4) 0.078(2) Uani 1 1 d . . .
O2 O 1.1887(5) -0.2127(2) 1.0959(5) 0.085(2) Uani 1 1 d . . .
O3 O 1.1480(4) 0.0375(2) 1.1360(4) 0.0663(17) Uani 1 1 d . . .
O4 O 0.7502(4) 0.3032(2) 1.1823(4) 0.0755(19) Uani 1 1 d . . .
O5 O 0.6134(6) 0.3043(3) 1.2095(4) 0.085(2) Uani 1 1 d . . .
O6 O 0.6456(4) 0.5497(2) 1.1193(4) 0.0516(13) Uani 1 1 d . . .
O7 O 0.9129(4) 0.1693(2) 1.3262(4) 0.0534(13) Uani 1 1 d . . .
O8 O 0.8267(4) 0.1891(2) 1.1915(4) 0.0568(14) Uani 1 1 d . . .
O9 O 0.2626(4) 0.6742(2) 1.1080(4) 0.0595(15) Uani 1 1 d . . .
O10 O 0.3561(4) 0.6873(2) 1.2442(4) 0.0646(16) Uani 1 1 d . . .
C1 C 1.0729(6) -0.2908(3) 0.9123(6) 0.059(2) Uani 1 1 d . . .
H1 H 1.1261 -0.2683 0.9200 0.071 Uiso 1 1 calc R . .
C2 C 1.0120(6) -0.3039(4) 0.8297(5) 0.060(2) Uani 1 1 d . . .
H2 H 1.0271 -0.2910 0.7832 0.073 Uiso 1 1 calc R . .
C3 C 0.9312(6) -0.3352(3) 0.8151(5) 0.0482(18) Uani 1 1 d . . .
C4 C 0.9161(7) -0.3554(3) 0.8887(5) 0.062(2) Uani 1 1 d . . .
H4 H 0.8637 -0.3781 0.8830 0.074 Uiso 1 1 calc R . .
C5 C 0.9773(6) -0.3419(3) 0.9679(5) 0.059(2) Uani 1 1 d . . .
H5 H 0.9643 -0.3552 1.0153 0.071 Uiso 1 1 calc R . .
C6 C 0.8658(6) -0.3471(3) 0.7268(5) 0.056(2) Uani 1 1 d . . .
H6 H 0.8803 -0.3303 0.6826 0.067 Uiso 1 1 calc R . .
C7 C 0.7901(7) -0.3787(4) 0.7046(6) 0.064(2) Uani 1 1 d . . .
H7 H 0.7721 -0.3939 0.7482 0.077 Uiso 1 1 calc R . .
C8 C 0.7306(7) -0.3922(4) 0.6151(6) 0.062(2) Uani 1 1 d . . .
C9 C 0.7687(7) -0.3878(4) 0.5518(6) 0.076(3) Uani 1 1 d . . .
H9 H 0.8322 -0.3749 0.5653 0.091 Uiso 1 1 calc R . .
C10 C 0.7174(8) -0.4017(5) 0.4672(7) 0.090(3) Uani 1 1 d . . .
H10 H 0.7476 -0.3994 0.4261 0.107 Uiso 1 1 calc R . .
C11 C 0.6228(8) -0.4185(5) 0.4444(6) 0.079(3) Uani 1 1 d . . .
H11 H 0.5897 -0.4292 0.3884 0.095 Uiso 1 1 calc R . .
C12 C 0.5754(6) -0.4197(3) 0.5046(6) 0.059(2) Uani 1 1 d . . .
C13 C 0.6279(6) -0.4077(3) 0.5916(6) 0.055(2) Uani 1 1 d . . .
C14 C 0.5763(7) -0.4118(4) 0.6501(7) 0.073(3) Uani 1 1 d . . .
H14 H 0.6095 -0.4054 0.7079 0.088 Uiso 1 1 calc R . .
C15 C 0.4814(8) -0.4246(5) 0.6248(7) 0.089(3) Uani 1 1 d . . .
H15 H 0.4490 -0.4265 0.6644 0.107 Uiso 1 1 calc R . .
C16 C 0.4315(8) -0.4350(5) 0.5385(8) 0.099(4) Uani 1 1 d . . .
H16 H 0.3654 -0.4435 0.5212 0.118 Uiso 1 1 calc R . .
C17 C 0.4749(7) -0.4333(4) 0.4802(7) 0.075(3) Uani 1 1 d . . .
H17 H 0.4396 -0.4410 0.4232 0.091 Uiso 1 1 calc R . .
C18 C 0.5194(7) 0.2186(4) 1.0578(8) 0.074(3) Uani 1 1 d . . .
H18 H 0.5002 0.2186 1.1058 0.089 Uiso 1 1 calc R . .
C19 C 0.4498(9) 0.2203(4) 0.9836(8) 0.086(3) Uani 1 1 d . . .
H19 H 0.3847 0.2200 0.9803 0.104 Uiso 1 1 calc R . .
C20 C 0.4731(8) 0.2224(4) 0.9105(8) 0.087(4) Uani 1 1 d . . .
C21 C 0.5721(8) 0.2192(3) 0.9195(6) 0.069(3) Uani 1 1 d . . .
H21 H 0.5914 0.2189 0.8715 0.083 Uiso 1 1 calc R . .
C22 C 0.6399(7) 0.2163(3) 0.9998(5) 0.056(2) Uani 1 1 d . . .
H22 H 0.7055 0.2139 1.0050 0.068 Uiso 1 1 calc R . .
C23 C 0.3858(9) 0.2320(4) 0.8293(9) 0.085(3) Uani 1 1 d . . .
H23 H 0.3244 0.2370 0.8338 0.103 Uiso 1 1 calc R . .
C24 C 0.3945(10) 0.2332(4) 0.7562(8) 0.086(3) Uani 1 1 d . . .
H24 H 0.4544 0.2266 0.7496 0.103 Uiso 1 1 calc R . .
C25 C 0.3020(8) 0.2459(4) 0.6774(6) 0.075(3) Uani 1 1 d . . .
C26 C 0.2347(8) 0.2818(4) 0.6802(7) 0.081(3) Uani 1 1 d . . .
H26 H 0.2413 0.2987 0.7318 0.097 Uiso 1 1 calc R . .
C27 C 0.1536(8) 0.2948(4) 0.6064(8) 0.077(3) Uani 1 1 d . . .
H27 H 0.1069 0.3190 0.6104 0.093 Uiso 1 1 calc R . .
C28 C 0.1443(7) 0.2720(4) 0.5306(7) 0.074(3) Uani 1 1 d . . .
H28 H 0.0918 0.2810 0.4821 0.089 Uiso 1 1 calc R . .
C29 C 0.2151(7) 0.2340(3) 0.5244(6) 0.059(2) Uani 1 1 d . . .
C30 C 0.2921(7) 0.2216(3) 0.5974(6) 0.065(2) Uani 1 1 d . . .
C31 C 0.3599(8) 0.1801(4) 0.5922(7) 0.094(4) Uani 1 1 d . . .
H31 H 0.4127 0.1707 0.6402 0.113 Uiso 1 1 calc R . .
C32 C 0.3447(10) 0.1554(5) 0.5161(9) 0.123(5) Uani 1 1 d . . .
H32 H 0.3858 0.1275 0.5135 0.147 Uiso 1 1 calc R . .
C33 C 0.2698(10) 0.1703(5) 0.4418(8) 0.101(4) Uani 1 1 d . . .
H33 H 0.2641 0.1547 0.3894 0.121 Uiso 1 1 calc R . .
C34 C 0.2060(8) 0.2077(4) 0.4472(7) 0.081(3) Uani 1 1 d . . .
H34 H 0.1539 0.2165 0.3982 0.097 Uiso 1 1 calc R . .
C35 C 0.6775(7) 0.3284(3) 1.1902(5) 0.058(2) Uani 1 1 d . . .
C36 C 0.6704(6) 0.3874(3) 1.1718(5) 0.0495(19) Uani 1 1 d . . .
C37 C 0.7365(6) 0.4133(3) 1.1462(6) 0.058(2) Uani 1 1 d . . .
H37 H 0.7887 0.3944 1.1399 0.070 Uiso 1 1 calc R . .
C38 C 0.7286(5) 0.4677(3) 1.1289(5) 0.0512(19) Uani 1 1 d . . .
H38 H 0.7748 0.4853 1.1112 0.061 Uiso 1 1 calc R . .
C39 C 0.6505(5) 0.4954(3) 1.1385(4) 0.0401(16) Uani 1 1 d . . .
C40 C 0.5826(6) 0.4692(3) 1.1649(5) 0.0506(19) Uani 1 1 d . . .
H40 H 0.5306 0.4879 1.1719 0.061 Uiso 1 1 calc R . .
C41 C 0.5918(7) 0.4150(3) 1.1812(5) 0.059(2) Uani 1 1 d . . .
H41 H 0.5455 0.3970 1.1983 0.070 Uiso 1 1 calc R . .
C42 C 0.5702(5) 0.5790(3) 1.1323(5) 0.0446(17) Uani 1 1 d . . .
C43 C 0.5870(5) 0.6039(3) 1.2096(5) 0.0484(18) Uani 1 1 d . . .
H43 H 0.6470 0.6007 1.2534 0.058 Uiso 1 1 calc R . .
H44 H 1.0641 0.1198 1.3323 0.058 Uiso 1 1 d R . .
H46 H 0.8803 0.1326 1.0909 0.058 Uiso 1 1 d R . .
C44 C 1.0475(6) 0.1121(3) 1.2741(5) 0.0527(19) Uani 1 1 d . . .
C45 C 0.9614(5) 0.1319(3) 1.2166(5) 0.0403(16) Uani 1 1 d . . .
C46 C 0.9371(5) 0.1190(3) 1.1301(5) 0.0507(19) Uani 1 1 d . . .
C47 C 0.4833(6) 0.5849(3) 1.0666(5) 0.053(2) Uani 1 1 d . . .
H47 H 0.4736 0.5690 1.0137 0.064 Uiso 1 1 calc R . .
C48 C 0.8953(5) 0.1657(3) 1.2480(5) 0.0411(16) Uani 1 1 d . . .
C49 C 1.1272(6) -0.1883(3) 1.1181(5) 0.053(2) Uani 1 1 d . . .
C50 C 1.1318(5) -0.1284(3) 1.1232(4) 0.0450(18) Uani 1 1 d . . .
C51 C 1.0641(6) -0.1005(3) 1.1468(5) 0.0519(19) Uani 1 1 d . . .
H51 H 1.0156 -0.1190 1.1601 0.062 Uiso 1 1 calc R . .
C52 C 1.0664(5) -0.0447(3) 1.1514(5) 0.0473(18) Uani 1 1 d . . .
H52 H 1.0196 -0.0262 1.1669 0.057 Uiso 1 1 calc R . .
C53 C 1.1379(5) -0.0178(3) 1.1328(5) 0.0455(18) Uani 1 1 d . . .
C54 C 1.2079(6) -0.0452(3) 1.1098(6) 0.060(2) Uani 1 1 d . . .
H54 H 1.2568 -0.0267 1.0972 0.072 Uiso 1 1 calc R . .
C55 C 1.2044(6) -0.1005(3) 1.1058(6) 0.058(2) Uani 1 1 d . . .
H55 H 1.2518 -0.1191 1.0911 0.069 Uiso 1 1 calc R . .
C56 C 1.0829(5) 0.0670(3) 1.1622(5) 0.0467(18) Uani 1 1 d . . .
C57 C 0.9970(6) 0.0860(3) 1.1023(6) 0.056(2) Uani 1 1 d . . .
H57 H 0.9800 0.0768 1.0448 0.068 Uiso 1 1 calc R . .
H58 H 0.3511 0.6184 1.0358 0.068 Uiso 1 1 d R . .
H60 H 0.5212 0.6518 1.2722 0.068 Uiso 1 1 d R . .
C58 C 0.4107(6) 0.6146(4) 1.0801(5) 0.057(2) Uani 1 1 d . . .
C59 C 0.4241(5) 0.6390(3) 1.1574(5) 0.0436(17) Uani 1 1 d . . .
C60 C 0.5112(6) 0.6344(3) 1.2205(5) 0.0529(19) Uani 1 1 d . . .
C61 C 1.1087(6) 0.0812(3) 1.2468(6) 0.060(2) Uani 1 1 d . . .
H61 H 1.1681 0.0699 1.2857 0.072 Uiso 1 1 calc R . .
C62 C 0.3398(6) 0.6699(3) 1.1698(5) 0.0469(18) 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 O7 1.968(5) 2_747 ?
Zn1 O9 1.981(5) 1_645 ?
Zn1 O2 2.007(6) . ?
Zn1 N2 2.044(7) . ?
Zn1 O1 2.386(7) . ?
Zn1 C49 2.514(8) . ?
Zn2 O4 1.953(6) . ?
Zn2 O10 1.973(5) 2_647 ?
Zn2 O8 1.985(5) . ?
Zn2 N1 1.992(6) . ?
Zn2 O5 2.412(7) . ?
Zn2 C35 2.511(8) . ?
N1 C22 1.353(10) . ?
N1 C18 1.359(11) . ?
N2 C5 1.331(10) . ?
N2 C1 1.349(10) . ?
O1 C49 1.255(11) . ?
O2 C49 1.240(10) . ?
O3 C56 1.382(8) . ?
O3 C53 1.389(9) . ?
O4 C35 1.275(10) . ?
O5 C35 1.239(11) . ?
O6 C39 1.393(8) . ?
O6 C42 1.395(8) . ?
O7 C48 1.238(9) . ?
O7 Zn1 1.968(5) 2_757 ?
O8 C48 1.257(9) . ?
O9 C62 1.241(9) . ?
O9 Zn1 1.981(5) 1_465 ?
O10 C62 1.253(9) . ?
O10 Zn2 1.973(5) 2_657 ?
C1 C2 1.395(12) . ?
C2 C3 1.364(11) . ?
C3 C4 1.405(11) . ?
C3 C6 1.481(11) . ?
C4 C5 1.357(12) . ?
C6 C7 1.302(11) . ?
C7 C8 1.482(12) . ?
C8 C9 1.349(12) . ?
C8 C13 1.462(12) . ?
C9 C10 1.392(13) . ?
C10 C11 1.364(13) . ?
C11 C12 1.393(12) . ?
C12 C13 1.416(12) . ?
C12 C17 1.419(12) . ?
C13 C14 1.417(11) . ?
C14 C15 1.339(13) . ?
C15 C16 1.393(15) . ?
C16 C17 1.324(13) . ?
C18 C19 1.302(15) . ?
C19 C20 1.366(16) . ?
C20 C21 1.399(15) . ?
C20 C23 1.523(16) . ?
C21 C22 1.364(13) . ?
C23 C24 1.261(15) . ?
C24 C25 1.559(16) . ?
C25 C26 1.341(14) . ?
C25 C30 1.422(13) . ?
C26 C27 1.419(15) . ?
C27 C28 1.346(14) . ?
C28 C29 1.431(13) . ?
C29 C30 1.377(13) . ?
C29 C34 1.405(14) . ?
C30 C31 1.455(13) . ?
C31 C32 1.354(15) . ?
C32 C33 1.391(17) . ?
C33 C34 1.342(15) . ?
C35 C36 1.505(11) . ?
C36 C37 1.342(12) . ?
C36 C41 1.388(11) . ?
C37 C38 1.388(11) . ?
C38 C39 1.384(10) . ?
C39 C40 1.376(10) . ?
C40 C41 1.380(11) . ?
C42 C47 1.368(11) . ?
C42 C43 1.370(10) . ?
C43 C60 1.403(10) . ?
C44 C61 1.367(11) . ?
C44 C45 1.384(10) . ?
C45 C46 1.395(11) . ?
C45 C48 1.499(9) . ?
C46 C57 1.388(10) . ?
C47 C58 1.370(10) . ?
C49 C50 1.500(11) . ?
C50 C51 1.369(10) . ?
C50 C55 1.375(11) . ?
C51 C52 1.398(11) . ?
C52 C53 1.359(10) . ?
C53 C54 1.385(10) . ?
C54 C55 1.387(11) . ?
C56 C61 1.371(12) . ?
C56 C57 1.390(11) . ?
C58 C59 1.373(11) . ?
C59 C60 1.347(11) . ?
C59 C62 1.521(10) . ?

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 O9 103.5(2) 2_747 1_645 ?
O7 Zn1 O2 139.0(3) 2_747 . ?
O9 Zn1 O2 98.0(2) 1_645 . ?
O7 Zn1 N2 101.6(2) 2_747 . ?
O9 Zn1 N2 99.1(2) 1_645 . ?
O2 Zn1 N2 109.0(3) . . ?
O7 Zn1 O1 87.5(2) 2_747 . ?
O9 Zn1 O1 150.4(3) 1_645 . ?
O2 Zn1 O1 58.7(3) . . ?
N2 Zn1 O1 105.5(2) . . ?
O7 Zn1 C49 114.2(3) 2_747 . ?
O9 Zn1 C49 125.2(3) 1_645 . ?
O2 Zn1 C49 29.2(3) . . ?
N2 Zn1 C49 110.0(2) . . ?
O1 Zn1 C49 29.5(2) . . ?
O4 Zn2 O10 139.6(3) . 2_647 ?
O4 Zn2 O8 101.5(3) . . ?
O10 Zn2 O8 107.1(2) 2_647 . ?
O4 Zn2 N1 101.6(3) . . ?
O10 Zn2 N1 99.5(2) 2_647 . ?
O8 Zn2 N1 102.3(2) . . ?
O4 Zn2 O5 58.9(3) . . ?
O10 Zn2 O5 86.6(3) 2_647 . ?
O8 Zn2 O5 158.3(3) . . ?
N1 Zn2 O5 91.6(2) . . ?
O4 Zn2 C35 30.0(3) . . ?
O10 Zn2 C35 114.2(3) 2_647 . ?
O8 Zn2 C35 131.3(3) . . ?
N1 Zn2 C35 95.4(2) . . ?
O5 Zn2 C35 29.1(3) . . ?
C22 N1 C18 113.5(8) . . ?
C22 N1 Zn2 126.4(5) . . ?
C18 N1 Zn2 118.9(6) . . ?
C5 N2 C1 118.2(7) . . ?
C5 N2 Zn1 122.2(5) . . ?
C1 N2 Zn1 119.5(6) . . ?
C49 O1 Zn1 80.9(5) . . ?
C49 O2 Zn1 98.7(6) . . ?
C56 O3 C53 118.0(6) . . ?
C35 O4 Zn2 100.0(6) . . ?
C35 O5 Zn2 79.9(5) . . ?
C39 O6 C42 117.4(5) . . ?
C48 O7 Zn1 134.2(5) . 2_757 ?
C48 O8 Zn2 134.9(5) . . ?
C62 O9 Zn1 128.9(5) . 1_465 ?
C62 O10 Zn2 139.5(6) . 2_657 ?
N2 C1 C2 120.4(8) . . ?
C3 C2 C1 122.0(7) . . ?
C2 C3 C4 115.5(8) . . ?
C2 C3 C6 121.1(7) . . ?
C4 C3 C6 123.3(7) . . ?
C5 C4 C3 120.5(8) . . ?
N2 C5 C4 123.2(7) . . ?
C7 C6 C3 126.8(8) . . ?
C6 C7 C8 124.9(8) . . ?
C9 C8 C13 117.8(8) . . ?
C9 C8 C7 120.4(8) . . ?
C13 C8 C7 121.7(7) . . ?
C8 C9 C10 122.9(9) . . ?
C11 C10 C9 120.1(9) . . ?
C10 C11 C12 120.4(9) . . ?
C11 C12 C13 119.9(8) . . ?
C11 C12 C17 120.8(9) . . ?
C13 C12 C17 119.3(8) . . ?
C12 C13 C14 117.0(8) . . ?
C12 C13 C8 118.5(7) . . ?
C14 C13 C8 124.5(8) . . ?
C15 C14 C13 122.2(10) . . ?
C14 C15 C16 119.2(9) . . ?
C17 C16 C15 122.3(10) . . ?
C16 C17 C12 119.9(10) . . ?
C19 C18 N1 126.9(11) . . ?
C18 C19 C20 119.6(12) . . ?
C19 C20 C21 117.3(10) . . ?
C19 C20 C23 114.1(11) . . ?
C21 C20 C23 128.5(12) . . ?
C22 C21 C20 119.0(10) . . ?
N1 C22 C21 123.7(9) . . ?
C24 C23 C20 121.9(12) . . ?
C23 C24 C25 118.2(12) . . ?
C26 C25 C30 118.4(10) . . ?
C26 C25 C24 122.7(9) . . ?
C30 C25 C24 118.7(9) . . ?
C25 C26 C27 121.7(10) . . ?
C28 C27 C26 120.0(9) . . ?
C27 C28 C29 120.2(9) . . ?
C30 C29 C34 119.6(9) . . ?
C30 C29 C28 118.4(9) . . ?
C34 C29 C28 121.9(9) . . ?
C29 C30 C25 121.3(9) . . ?
C29 C30 C31 118.2(9) . . ?
C25 C30 C31 120.4(9) . . ?
C32 C31 C30 118.8(10) . . ?
C31 C32 C33 122.4(11) . . ?
C34 C33 C32 118.6(11) . . ?
C33 C34 C29 122.2(11) . . ?
O5 C35 O4 120.6(8) . . ?
O5 C35 C36 121.5(8) . . ?
O4 C35 C36 117.8(9) . . ?
O5 C35 Zn2 71.0(5) . . ?
O4 C35 Zn2 50.0(4) . . ?
C36 C35 Zn2 165.0(7) . . ?
C37 C36 C41 120.1(7) . . ?
C37 C36 C35 122.1(8) . . ?
C41 C36 C35 117.9(8) . . ?
C36 C37 C38 121.4(7) . . ?
C39 C38 C37 118.7(8) . . ?
C40 C39 C38 120.3(7) . . ?
C40 C39 O6 123.4(6) . . ?
C38 C39 O6 116.3(7) . . ?
C39 C40 C41 119.9(7) . . ?
C40 C41 C36 119.7(8) . . ?
C47 C42 C43 121.4(7) . . ?
C47 C42 O6 119.7(7) . . ?
C43 C42 O6 118.9(7) . . ?
C42 C43 C60 118.0(7) . . ?
C61 C44 C45 120.9(7) . . ?
C44 C45 C46 118.7(6) . . ?
C44 C45 C48 120.0(7) . . ?
C46 C45 C48 121.3(6) . . ?
C57 C46 C45 120.8(7) . . ?
C42 C47 C58 118.9(7) . . ?
O7 C48 O8 125.2(7) . . ?
O7 C48 C45 118.4(6) . . ?
O8 C48 C45 116.3(7) . . ?
O2 C49 O1 121.7(8) . . ?
O2 C49 C50 119.1(9) . . ?
O1 C49 C50 119.2(8) . . ?
O2 C49 Zn1 52.1(4) . . ?
O1 C49 Zn1 69.6(5) . . ?
C50 C49 Zn1 171.2(7) . . ?
C51 C50 C55 118.6(7) . . ?
C51 C50 C49 120.2(8) . . ?
C55 C50 C49 121.2(7) . . ?
C50 C51 C52 121.2(7) . . ?
C53 C52 C51 119.4(7) . . ?
C52 C53 C54 120.4(7) . . ?
C52 C53 O3 124.3(6) . . ?
C54 C53 O3 115.2(7) . . ?
C53 C54 C55 119.3(7) . . ?
C50 C55 C54 121.0(7) . . ?
C61 C56 O3 118.8(7) . . ?
C61 C56 C57 120.7(7) . . ?
O3 C56 C57 120.3(7) . . ?
C46 C57 C56 118.6(7) . . ?
C47 C58 C59 121.4(7) . . ?
C60 C59 C58 119.1(7) . . ?
C60 C59 C62 121.8(7) . . ?
C58 C59 C62 119.1(7) . . ?
C59 C60 C43 121.3(7) . . ?
C44 C61 C56 120.3(8) . . ?
O9 C62 O10 126.9(7) . . ?
O9 C62 C59 118.4(7) . . ?
O10 C62 C59 114.7(7) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         2.613
_refine_diff_density_min         -1.080
_refine_diff_density_rms         0.107

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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
_platon_squeeze_void_content
1 0.000 0.500 0.000 480 62 ' '
2 0.000 0.000 0.500 480 62 ' '
_platon_squeeze_details          
;
The uncoordinated N-donor ligands were highly disordered and could not be 
modeled properly, thus the SQUEEZE routine of PLATON was applied 
to remove the contributions to the scattering from the ligand 
molecules. The reported refinements are of the guest-free structures 
using the *.hkp files produced via the SQUEEZE routine.  
These ligand molecules (one quarter of 4-npy molecule) were directly 
included in the final 
molecular formula based on the elemental analysis and SQUEEZE analyses.
;
####################################################################### 
# 
# 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_3a
_audit_block_doi                 10.5517/cc12pdfl
_database_code_depnum_ccdc_archive 'CCDC 1003669'
_audit_update_record             
;
2015-05-10 deposited with the CCDC.
2015-05-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66.25 H45.25 N2.25 O10 Zn2'
_chemical_formula_weight         1163.58

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   P21/c

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

_cell_length_a                   14.7573(7)
_cell_length_b                   24.3576(7)
_cell_length_c                   17.9206(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 117.685(3)
_cell_angle_gamma                90.00
_cell_volume                     5704.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6935
_cell_measurement_theta_min      3.4000
_cell_measurement_theta_max      23.7140

_exptl_crystal_description       rodlike
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2394
_exptl_absorpt_coefficient_mu    0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8261
_exptl_absorpt_correction_T_max  0.8400
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36311
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_sigmaI/netI    0.0813
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.82
_diffrn_reflns_theta_max         25.01
_reflns_number_total             10037
_reflns_number_gt                5982
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          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)+(0.1132P)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         10037
_refine_ls_number_parameters     685
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1221
_refine_ls_R_factor_gt           0.0762
_refine_ls_wR_factor_ref         0.2237
_refine_ls_wR_factor_gt          0.1942
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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 0.64382(5) 0.73379(3) 0.61673(3) 0.0471(2) Uani 1 1 d . . .
Zn2 Zn 0.17923(5) 1.24110(3) 0.66600(3) 0.0479(2) Uani 1 1 d . . .
N1 N 0.5364(4) 0.70781(19) 0.5007(2) 0.0528(12) Uani 1 1 d . . .
N2 N -0.0882(3) 0.71812(18) -0.0434(2) 0.0467(11) Uani 1 1 d . . .
O2 O 0.6232(3) 0.80789(16) 0.6458(2) 0.0553(10) Uani 1 1 d . . .
O3 O 0.6933(3) 0.82118(16) 0.5630(2) 0.0601(11) Uani 1 1 d . . .
O4 O 0.6545(3) 1.06846(16) 0.6583(2) 0.0602(10) Uani 1 1 d . . .
O5 O 1.2439(5) 0.3223(2) 0.6216(3) 0.1007(18) Uani 1 1 d . . .
O6 O 1.1520(4) 0.31756(19) 0.6886(3) 0.0820(15) Uani 1 1 d . . .
O7 O 0.8840(3) 0.69924(16) 0.7753(2) 0.0612(10) Uani 1 1 d . . .
O8 O 0.7758(3) 0.70440(18) 0.6387(2) 0.0672(11) Uani 1 1 d . . .
O9 O 1.1310(3) 0.57347(16) 0.6183(2) 0.0594(10) Uani 1 1 d . . .
O10 O 0.3014(3) 1.20020(16) 0.6828(2) 0.0545(10) Uani 1 1 d . . .
O11 O 0.4087(3) 1.18962(16) 0.8189(2) 0.0562(10) Uani 1 1 d . . .
C1 C 0.3828(4) 1.1826(2) 0.7424(3) 0.0446(13) Uani 1 1 d . . .
C2 C 0.4534(4) 1.1509(2) 0.7205(3) 0.0412(12) Uani 1 1 d . . .
C3 C 0.4227(4) 1.1335(2) 0.6385(3) 0.0548(15) Uani 1 1 d . . .
H3 H 0.3568 1.1413 0.5968 0.066 Uiso 1 1 calc R . .
C4 C 0.4876(5) 1.1051(2) 0.6186(3) 0.0571(15) Uani 1 1 d . . .
H4 H 0.4658 1.0932 0.5635 0.069 Uiso 1 1 calc R . .
C5 C 0.5857(4) 1.0940(2) 0.6797(3) 0.0500(13) Uani 1 1 d . . .
C6 C 0.6169(5) 1.1100(3) 0.7604(4) 0.0675(17) Uani 1 1 d . . .
H6 H 0.6823 1.1012 0.8021 0.081 Uiso 1 1 calc R . .
C7 C 0.5519(4) 1.1390(2) 0.7802(3) 0.0576(15) Uani 1 1 d . . .
H7 H 0.5746 1.1510 0.8353 0.069 Uiso 1 1 calc R . .
C8 C 0.6492(4) 1.0130(2) 0.6444(3) 0.0463(13) Uani 1 1 d . . .
C9 C 0.5990(5) 0.9773(3) 0.6730(3) 0.0581(15) Uani 1 1 d . . .
H9 H 0.5633 0.9909 0.7003 0.070 Uiso 1 1 calc R . .
C10 C 0.6019(4) 0.9212(2) 0.6611(3) 0.0536(14) Uani 1 1 d . . .
H10 H 0.5678 0.8975 0.6802 0.064 Uiso 1 1 calc R . .
C11 C 0.6544(4) 0.9005(2) 0.6214(3) 0.0479(13) Uani 1 1 d . . .
C12 C 0.7056(4) 0.9360(2) 0.5940(3) 0.0506(14) Uani 1 1 d . . .
H12 H 0.7424 0.9222 0.5677 0.061 Uiso 1 1 calc R . .
C13 C 0.7024(4) 0.9919(3) 0.6053(3) 0.0542(15) Uani 1 1 d . . .
H13 H 0.7366 1.0155 0.5862 0.065 Uiso 1 1 calc R . .
C14 C 0.6583(4) 0.8393(2) 0.6088(3) 0.0491(14) Uani 1 1 d . . .
C15 C 0.8576(4) 0.6908(2) 0.6985(3) 0.0478(13) Uani 1 1 d . . .
C16 C 0.9330(4) 0.6609(2) 0.6796(3) 0.0436(12) Uani 1 1 d . . .
C17 C 0.9089(4) 0.6494(3) 0.5972(3) 0.0637(17) Uani 1 1 d . . .
H17 H 0.8478 0.6624 0.5541 0.076 Uiso 1 1 calc R . .
C18 C 0.9729(5) 0.6194(3) 0.5776(3) 0.0616(16) Uani 1 1 d . . .
H18 H 0.9544 0.6113 0.5216 0.074 Uiso 1 1 calc R . .
C19 C 1.0643(4) 0.6013(2) 0.6404(3) 0.0524(14) Uani 1 1 d . . .
C20 C 1.0922(4) 0.6139(2) 0.7236(3) 0.0585(15) Uani 1 1 d . . .
H20 H 1.1551 0.6026 0.7664 0.070 Uiso 1 1 calc R . .
C21 C 1.0264(4) 0.6432(2) 0.7418(3) 0.0523(14) Uani 1 1 d . . .
H21 H 1.0450 0.6514 0.7977 0.063 Uiso 1 1 calc R . .
C22 C 1.0937(5) 0.4870(3) 0.6635(4) 0.0670(17) Uani 1 1 d . . .
H22 H 1.0485 0.5029 0.6799 0.080 Uiso 1 1 calc R . .
C23 C 1.1155(5) 0.4300(3) 0.6734(4) 0.0707(18) Uani 1 1 d . . .
H23 H 1.0854 0.4083 0.6986 0.085 Uiso 1 1 calc R . .
C24 C 1.1786(5) 0.4063(3) 0.6473(3) 0.0656(18) Uani 1 1 d . . .
C25 C 1.2227(5) 0.4381(3) 0.6111(4) 0.0716(19) Uani 1 1 d . . .
H25 H 1.2641 0.4217 0.5912 0.086 Uiso 1 1 calc R . .
C26 C 1.2079(5) 0.4943(3) 0.6030(4) 0.0657(17) Uani 1 1 d . . .
H26 H 1.2416 0.5159 0.5808 0.079 Uiso 1 1 calc R . .
C27 C 1.1420(4) 0.5174(2) 0.6288(3) 0.0502(14) Uani 1 1 d . . .
C28 C 1.1941(6) 0.3440(3) 0.6539(4) 0.078(2) Uani 1 1 d . . .
C29 C 0.4711(5) 0.6682(3) 0.4926(3) 0.0643(17) Uani 1 1 d . . .
H29 H 0.4846 0.6467 0.5395 0.077 Uiso 1 1 calc R . .
C30 C 0.3833(5) 0.6568(3) 0.4178(4) 0.078(2) Uani 1 1 d . . .
H30 H 0.3420 0.6273 0.4151 0.093 Uiso 1 1 calc R . .
C31 C 0.3579(5) 0.6885(3) 0.3491(3) 0.0602(16) Uani 1 1 d . . .
C32 C 0.4268(6) 0.7281(3) 0.3548(4) 0.0704(19) Uani 1 1 d . . .
H32 H 0.4151 0.7490 0.3078 0.084 Uiso 1 1 calc R . .
C33 C 0.5120(5) 0.7367(3) 0.4288(4) 0.0648(17) Uani 1 1 d . . .
H33 H 0.5567 0.7641 0.4306 0.078 Uiso 1 1 calc R . .
C34 C 0.2560(5) 0.6853(3) 0.2706(3) 0.072(2) Uani 1 1 d . . .
H34 H 0.2622 0.7005 0.2226 0.086 Uiso 1 1 d R . .
C35 C 0.1550(6) 0.7107(3) 0.2731(4) 0.090(2) Uani 1 1 d . . .
H35 H 0.1365 0.7474 0.2481 0.108 Uiso 1 1 d R . .
C36 C 0.0908(5) 0.6661(3) 0.2159(4) 0.083(2) Uani 1 1 d . . .
H36 H 0.0459 0.6496 0.2365 0.100 Uiso 1 1 d R . .
C37 C 0.1911(5) 0.6317(3) 0.2437(3) 0.0648(17) Uani 1 1 d . . .
H37 H 0.2035 0.6127 0.2958 0.078 Uiso 1 1 d R . .
C48 C 0.0303(5) 0.6833(3) 0.1228(3) 0.0656(17) Uani 1 1 d . . .
C49 C 0.0724(5) 0.6892(3) 0.0693(4) 0.086(2) Uani 1 1 d . . .
H49 H 0.1414 0.6817 0.0881 0.103 Uiso 1 1 calc R . .
C50 C 0.0112(5) 0.7065(3) -0.0135(3) 0.075(2) Uani 1 1 d . . .
H50 H 0.0407 0.7101 -0.0492 0.090 Uiso 1 1 calc R . .
C51 C -0.1279(5) 0.7108(3) 0.0096(3) 0.0618(16) Uani 1 1 d . . .
H51 H -0.1975 0.7172 -0.0107 0.074 Uiso 1 1 calc R . .
C52 C -0.0729(5) 0.6947(3) 0.0911(3) 0.0622(16) Uani 1 1 d . . .
H52 H -0.1044 0.6914 0.1254 0.075 Uiso 1 1 calc R . .
C38 C 0.1618(6) 0.7066(4) 0.3643(4) 0.087(2) Uani 1 1 d . . .
C39 C 0.1274(7) 0.6662(4) 0.3938(5) 0.100(3) Uani 1 1 d . . .
H39 H 0.0857 0.6407 0.3541 0.120 Uiso 1 1 calc R . .
C40 C 0.1451(7) 0.6569(3) 0.4750(5) 0.091(2) Uani 1 1 d . . .
H40 H 0.1142 0.6273 0.4871 0.109 Uiso 1 1 calc R . .
C41 C 0.2072(8) 0.6908(5) 0.5372(6) 0.115(3) Uani 1 1 d . . .
H41 H 0.2233 0.6849 0.5933 0.138 Uiso 1 1 calc R . .
C42 C 0.2512(6) 0.7414(4) 0.5085(5) 0.092(3) Uani 1 1 d . . .
C43 C 0.2207(5) 0.7426(3) 0.4243(4) 0.0688(19) Uani 1 1 d . . .
C44 C 0.2669(7) 0.7948(4) 0.3996(6) 0.109(3) Uani 1 1 d . . .
H44 H 0.2525 0.8014 0.3441 0.130 Uiso 1 1 calc R . .
C45 C 0.3279(6) 0.8289(4) 0.4627(5) 0.094(2) Uani 1 1 d . . .
H45 H 0.3528 0.8608 0.4503 0.112 Uiso 1 1 calc R . .
C46 C 0.3541(8) 0.8163(4) 0.5472(7) 0.117(3) Uani 1 1 d . . .
H46 H 0.4004 0.8394 0.5887 0.141 Uiso 1 1 calc R . .
C47 C 0.3160(8) 0.7717(6) 0.5738(6) 0.137(4) Uani 1 1 d . . .
H47 H 0.3336 0.7641 0.6297 0.164 Uiso 1 1 calc R . .
C53 C 0.2078(6) 0.5897(3) 0.1889(4) 0.0763(19) Uani 1 1 d . . .
C54 C 0.2887(7) 0.5952(4) 0.1711(5) 0.098(2) Uani 1 1 d . . .
H54 H 0.3303 0.6262 0.1891 0.118 Uiso 1 1 calc R . .
C58 C 0.1422(9) 0.5440(4) 0.1589(6) 0.122(3) Uani 1 1 d . . .
C59 C 0.0578(9) 0.5357(5) 0.1785(6) 0.137(4) Uani 1 1 d . . .
H59 H 0.0465 0.5615 0.2116 0.164 Uiso 1 1 calc R . .
C57 C 0.1640(14) 0.5011(5) 0.1121(7) 0.173(6) Uani 1 1 d . . .
C55 C 0.3087(10) 0.5524(5) 0.1239(6) 0.132(4) Uani 1 1 d . . .
H55 H 0.3638 0.5572 0.1128 0.159 Uiso 1 1 calc R . .
C56 C 0.2527(13) 0.5067(5) 0.0956(7) 0.163(6) Uani 1 1 d . . .
H56 H 0.2689 0.4798 0.0670 0.196 Uiso 1 1 calc R . .
C60 C -0.0074(12) 0.4896(7) 0.1486(9) 0.193(7) Uani 1 1 d . . .
H60 H -0.0609 0.4846 0.1617 0.232 Uiso 1 1 calc R . .
C62 C 0.106(3) 0.4513(8) 0.0836(14) 0.347(19) Uani 1 1 d . . .
H62 H 0.1253 0.4226 0.0597 0.417 Uiso 1 1 calc R . .
C61 C 0.012(2) 0.4494(9) 0.0956(12) 0.282(13) Uani 1 1 d . . .
H61 H -0.0356 0.4218 0.0687 0.338 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 O8 1.936(4) . ?
Zn1 O2 1.941(4) . ?
Zn1 O11 1.979(4) 2_646 ?
Zn1 N1 2.043(4) . ?
Zn1 O3 2.578(4) . ?
Zn1 C14 2.590(6) . ?
Zn2 O10 1.958(4) . ?
Zn2 O7 1.983(4) 2_656 ?
Zn2 O6 1.986(5) 1_465 ?
Zn2 N2 2.050(4) 2 ?
Zn2 O5 2.483(6) 1_465 ?
Zn2 C28 2.534(8) 1_465 ?
N1 C29 1.324(7) . ?
N1 C33 1.361(7) . ?
N2 C50 1.338(8) . ?
N2 C51 1.339(7) . ?
N2 Zn2 2.050(4) 2_545 ?
O2 C14 1.271(6) . ?
O3 C14 1.237(6) . ?
O4 C8 1.369(6) . ?
O4 C5 1.387(6) . ?
O5 C28 1.244(9) . ?
O5 Zn2 2.483(6) 1_645 ?
O6 C28 1.243(9) . ?
O6 Zn2 1.986(5) 1_645 ?
O7 C15 1.259(6) . ?
O7 Zn2 1.983(4) 2_646 ?
O8 C15 1.230(6) . ?
O9 C27 1.378(7) . ?
O9 C19 1.396(7) . ?
O10 C1 1.255(6) . ?
O11 C1 1.253(5) . ?
O11 Zn1 1.979(4) 2_656 ?
C1 C2 1.488(7) . ?
C2 C7 1.376(7) . ?
C2 C3 1.387(7) . ?
C3 C4 1.357(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.356(7) . ?
C6 C7 1.365(8) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C13 1.372(7) . ?
C8 C9 1.387(8) . ?
C9 C10 1.385(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.368(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.380(8) . ?
C11 C14 1.513(8) . ?
C12 C13 1.380(8) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C15 C16 1.494(7) . ?
C16 C17 1.378(7) . ?
C16 C21 1.379(7) . ?
C17 C18 1.363(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.368(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.383(8) . ?
C20 C21 1.360(8) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C27 1.361(8) . ?
C22 C23 1.417(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.352(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.354(9) . ?
C24 C28 1.531(9) . ?
C25 C26 1.383(9) . ?
C25 H25 0.9300 . ?
C26 C27 1.376(8) . ?
C26 H26 0.9300 . ?
C28 Zn2 2.534(8) 1_645 ?
C29 C30 1.392(8) . ?
C29 H29 0.9300 . ?
C30 C31 1.350(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.370(9) . ?
C31 C34 1.510(8) . ?
C32 C33 1.354(9) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C37 1.556(9) . ?
C34 C35 1.633(10) . ?
C34 H34 0.9800 . ?
C35 C36 1.492(10) . ?
C35 C38 1.594(10) . ?
C35 H35 0.9800 . ?
C36 C48 1.541(8) . ?
C36 C37 1.568(9) . ?
C36 H36 0.9800 . ?
C37 C53 1.516(9) . ?
C37 H37 0.9800 . ?
C48 C49 1.371(8) . ?
C48 C52 1.384(8) . ?
C49 C50 1.397(8) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C51 C52 1.357(8) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C38 C39 1.325(10) . ?
C38 C43 1.345(10) . ?
C39 C40 1.374(9) . ?
C39 H39 0.9300 . ?
C40 C41 1.348(12) . ?
C40 H40 0.9300 . ?
C41 C42 1.585(13) . ?
C41 H41 0.9300 . ?
C42 C47 1.337(13) . ?
C42 C43 1.360(10) . ?
C43 C44 1.600(12) . ?
C44 C45 1.354(11) . ?
C44 H44 0.9300 . ?
C45 C46 1.411(12) . ?
C45 H45 0.9300 . ?
C46 C47 1.405(14) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C53 C54 1.378(10) . ?
C53 C58 1.408(11) . ?
C54 C55 1.455(11) . ?
C54 H54 0.9300 . ?
C58 C59 1.457(13) . ?
C58 C57 1.466(14) . ?
C59 C60 1.413(15) . ?
C59 H59 0.9300 . ?
C57 C62 1.435(18) . ?
C57 C56 1.476(18) . ?
C55 C56 1.338(14) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C60 C61 1.48(2) . ?
C60 H60 0.9300 . ?
C62 C61 1.50(3) . ?
C62 H62 0.9300 . ?
C61 H61 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 Zn1 O2 123.88(18) . . ?
O8 Zn1 O11 108.04(17) . 2_646 ?
O2 Zn1 O11 101.33(16) . 2_646 ?
O8 Zn1 N1 108.92(19) . . ?
O2 Zn1 N1 114.63(17) . . ?
O11 Zn1 N1 95.50(17) 2_646 . ?
O8 Zn1 O3 87.05(16) . . ?
O2 Zn1 O3 55.91(14) . . ?
O11 Zn1 O3 157.22(15) 2_646 . ?
N1 Zn1 O3 95.51(15) . . ?
O8 Zn1 C14 106.10(19) . . ?
O2 Zn1 C14 28.22(16) . . ?
O11 Zn1 C14 129.53(18) 2_646 . ?
N1 Zn1 C14 107.24(16) . . ?
O3 Zn1 C14 27.70(14) . . ?
O10 Zn2 O7 106.52(17) . 2_656 ?
O10 Zn2 O6 134.8(2) . 1_465 ?
O7 Zn2 O6 100.6(2) 2_656 1_465 ?
O10 Zn2 N2 97.10(16) . 2 ?
O7 Zn2 N2 101.12(18) 2_656 2 ?
O6 Zn2 N2 112.37(17) 1_465 2 ?
O10 Zn2 O5 89.48(19) . 1_465 ?
O7 Zn2 O5 157.77(18) 2_656 1_465 ?
O6 Zn2 O5 57.5(2) 1_465 1_465 ?
N2 Zn2 O5 91.84(18) 2 1_465 ?
O10 Zn2 C28 114.0(3) . 1_465 ?
O7 Zn2 C28 129.4(3) 2_656 1_465 ?
O6 Zn2 C28 28.8(2) 1_465 1_465 ?
N2 Zn2 C28 102.59(18) 2 1_465 ?
O5 Zn2 C28 28.7(2) 1_465 1_465 ?
C29 N1 C33 114.5(5) . . ?
C29 N1 Zn1 121.2(3) . . ?
C33 N1 Zn1 122.9(4) . . ?
C50 N2 C51 116.6(4) . . ?
C50 N2 Zn2 122.5(4) . 2_545 ?
C51 N2 Zn2 120.8(4) . 2_545 ?
C14 O2 Zn1 105.5(4) . . ?
C14 O3 Zn1 76.7(3) . . ?
C8 O4 C5 120.4(4) . . ?
C28 O5 Zn2 77.9(5) . 1_645 ?
C28 O6 Zn2 100.9(5) . 1_645 ?
C15 O7 Zn2 132.8(4) . 2_646 ?
C15 O8 Zn1 139.8(4) . . ?
C27 O9 C19 119.7(4) . . ?
C1 O10 Zn2 138.9(3) . . ?
C1 O11 Zn1 135.2(4) . 2_656 ?
O11 C1 O10 124.7(5) . . ?
O11 C1 C2 117.7(4) . . ?
O10 C1 C2 117.6(4) . . ?
C7 C2 C3 117.8(5) . . ?
C7 C2 C1 121.3(4) . . ?
C3 C2 C1 120.8(5) . . ?
C4 C3 C2 120.7(5) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 120.0(5) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.2(5) . . ?
C6 C5 O4 119.5(5) . . ?
C4 C5 O4 120.2(5) . . ?
C5 C6 C7 119.6(6) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C6 C7 C2 121.5(5) . . ?
C6 C7 H7 119.3 . . ?
C2 C7 H7 119.3 . . ?
O4 C8 C13 117.8(5) . . ?
O4 C8 C9 123.2(5) . . ?
C13 C8 C9 118.9(5) . . ?
C10 C9 C8 120.1(5) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C11 C10 C9 120.6(5) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 119.4(5) . . ?
C10 C11 C14 120.7(5) . . ?
C12 C11 C14 119.9(5) . . ?
C11 C12 C13 120.2(5) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C8 C13 C12 120.8(6) . . ?
C8 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
O3 C14 O2 121.9(6) . . ?
O3 C14 C11 120.6(5) . . ?
O2 C14 C11 117.6(5) . . ?
O3 C14 Zn1 75.6(3) . . ?
O2 C14 Zn1 46.2(3) . . ?
C11 C14 Zn1 163.8(4) . . ?
O8 C15 O7 126.0(5) . . ?
O8 C15 C16 117.8(5) . . ?
O7 C15 C16 116.2(5) . . ?
C17 C16 C21 117.7(5) . . ?
C17 C16 C15 119.6(5) . . ?
C21 C16 C15 122.7(5) . . ?
C18 C17 C16 121.4(5) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C17 C18 C19 119.8(5) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C20 120.1(6) . . ?
C18 C19 O9 118.6(5) . . ?
C20 C19 O9 121.2(5) . . ?
C21 C20 C19 119.1(5) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C20 C21 C16 121.8(5) . . ?
C20 C21 H21 119.1 . . ?
C16 C21 H21 119.1 . . ?
C27 C22 C23 117.0(6) . . ?
C27 C22 H22 121.5 . . ?
C23 C22 H22 121.5 . . ?
C24 C23 C22 121.9(6) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C23 C24 C25 118.8(6) . . ?
C23 C24 C28 119.9(8) . . ?
C25 C24 C28 121.1(7) . . ?
C24 C25 C26 122.0(6) . . ?
C24 C25 H25 119.0 . . ?
C26 C25 H25 119.0 . . ?
C27 C26 C25 118.1(6) . . ?
C27 C26 H26 121.0 . . ?
C25 C26 H26 121.0 . . ?
C22 C27 C26 122.2(6) . . ?
C22 C27 O9 123.3(5) . . ?
C26 C27 O9 114.5(5) . . ?
O6 C28 O5 123.6(7) . . ?
O6 C28 C24 117.4(8) . . ?
O5 C28 C24 118.9(8) . . ?
O6 C28 Zn2 50.3(4) . 1_645 ?
O5 C28 Zn2 73.4(4) . 1_645 ?
C24 C28 Zn2 166.2(7) . 1_645 ?
N1 C29 C30 123.7(5) . . ?
N1 C29 H29 118.2 . . ?
C30 C29 H29 118.2 . . ?
C31 C30 C29 120.3(6) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 116.9(6) . . ?
C30 C31 C34 123.6(6) . . ?
C32 C31 C34 119.3(6) . . ?
C33 C32 C31 120.0(6) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 N1 124.4(6) . . ?
C32 C33 H33 117.8 . . ?
N1 C33 H33 117.8 . . ?
C31 C34 C37 122.4(6) . . ?
C31 C34 C35 118.8(5) . . ?
C37 C34 C35 83.7(5) . . ?
C31 C34 H34 109.8 . . ?
C37 C34 H34 109.8 . . ?
C35 C34 H34 109.8 . . ?
C36 C35 C38 112.0(7) . . ?
C36 C35 C34 90.1(5) . . ?
C38 C35 C34 112.3(5) . . ?
C36 C35 H35 113.4 . . ?
C38 C35 H35 113.4 . . ?
C34 C35 H35 113.4 . . ?
C35 C36 C48 114.1(6) . . ?
C35 C36 C37 88.1(5) . . ?
C48 C36 C37 118.4(6) . . ?
C35 C36 H36 111.4 . . ?
C48 C36 H36 111.4 . . ?
C37 C36 H36 111.4 . . ?
C53 C37 C34 120.4(6) . . ?
C53 C37 C36 124.7(5) . . ?
C34 C37 C36 90.3(5) . . ?
C53 C37 H37 106.5 . . ?
C34 C37 H37 106.5 . . ?
C36 C37 H37 106.5 . . ?
C49 C48 C52 117.5(5) . . ?
C49 C48 C36 124.3(6) . . ?
C52 C48 C36 118.2(5) . . ?
C48 C49 C50 119.7(6) . . ?
C48 C49 H49 120.2 . . ?
C50 C49 H49 120.2 . . ?
N2 C50 C49 122.5(6) . . ?
N2 C50 H50 118.8 . . ?
C49 C50 H50 118.8 . . ?
N2 C51 C52 124.2(6) . . ?
N2 C51 H51 117.9 . . ?
C52 C51 H51 117.9 . . ?
C51 C52 C48 119.6(6) . . ?
C51 C52 H52 120.2 . . ?
C48 C52 H52 120.2 . . ?
C39 C38 C43 112.9(7) . . ?
C39 C38 C35 127.0(8) . . ?
C43 C38 C35 119.3(7) . . ?
C38 C39 C40 128.7(9) . . ?
C38 C39 H39 115.6 . . ?
C40 C39 H39 115.6 . . ?
C41 C40 C39 119.8(8) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C40 C41 C42 115.6(7) . . ?
C40 C41 H41 122.2 . . ?
C42 C41 H41 122.2 . . ?
C47 C42 C43 133.8(11) . . ?
C47 C42 C41 112.3(9) . . ?
C43 C42 C41 113.7(8) . . ?
C38 C43 C42 129.1(8) . . ?
C38 C43 C44 119.7(6) . . ?
C42 C43 C44 111.1(7) . . ?
C45 C44 C43 117.4(8) . . ?
C45 C44 H44 121.3 . . ?
C43 C44 H44 121.3 . . ?
C44 C45 C46 120.5(9) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C47 C46 C45 125.3(10) . . ?
C47 C46 H46 117.3 . . ?
C45 C46 H46 117.3 . . ?
C42 C47 C46 111.5(9) . . ?
C42 C47 H47 124.2 . . ?
C46 C47 H47 124.2 . . ?
C54 C53 C58 120.4(8) . . ?
C54 C53 C37 120.2(7) . . ?
C58 C53 C37 119.4(7) . . ?
C53 C54 C55 119.7(9) . . ?
C53 C54 H54 120.2 . . ?
C55 C54 H54 120.2 . . ?
C53 C58 C59 122.1(9) . . ?
C53 C58 C57 119.1(10) . . ?
C59 C58 C57 118.7(11) . . ?
C60 C59 C58 121.7(12) . . ?
C60 C59 H59 119.1 . . ?
C58 C59 H59 119.1 . . ?
C62 C57 C58 123.6(17) . . ?
C62 C57 C56 116.4(16) . . ?
C58 C57 C56 120.0(11) . . ?
C56 C55 C54 124.1(11) . . ?
C56 C55 H55 118.0 . . ?
C54 C55 H55 118.0 . . ?
C55 C56 C57 116.7(11) . . ?
C55 C56 H56 121.6 . . ?
C57 C56 H56 121.6 . . ?
C59 C60 C61 117.8(15) . . ?
C59 C60 H60 121.1 . . ?
C61 C60 H60 121.1 . . ?
C57 C62 C61 114(2) . . ?
C57 C62 H62 122.8 . . ?
C61 C62 H62 122.8 . . ?
C60 C61 C62 122.7(16) . . ?
C60 C61 H61 118.6 . . ?
C62 C61 H61 118.6 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.947
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.086

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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
_platon_squeeze_void_content
1 0.500 0.500 0.500 446 69 ' '
2 0.500 0.000 1.000 446 69 ' '
_platon_squeeze_details          
;

The uncoordinated N-donor ligands were highly disordered and could not be 
modeled properly, thus the SQUEEZE routine of PLATON was applied 
to remove the contributions to the scattering from the ligand 
molecules. The reported refinements are of the guest-free structures 
using the *.hkp files produced via the SQUEEZE routine.  
These ligand molecules (one quarter of 4-npy) were directly included in the final 
molecular formula based on the elemental analysis and SQUEEZE analyses.
;
