# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  from this site to visualise CIF-encoded structures and 
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data_saha15
#TrackingRef '18645_web_deposit_cif_file_0_AtanuMitra_1363646217.[Zn(DPNDI)2(DMAc)2.2ClO4].cif.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H42 N10 O10 Zn, 2(Cl O4)'
_chemical_formula_sum            'C56 H42 Cl2 N10 O18 Zn'
_chemical_formula_weight         1279.27

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c
_symmetry_space_group_name_Hall  -C2yc

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

_cell_length_a                   18.3527(11)
_cell_length_b                   26.9955(16)
_cell_length_c                   17.5813(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.4820(10)
_cell_angle_gamma                90.00
_cell_volume                     8352.6(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    7842
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      20.98

_exptl_crystal_description       Polyhedral
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.017
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2624
_exptl_absorpt_coefficient_mu    0.415
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9161
_exptl_absorpt_correction_T_max  0.9763
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23089
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.93
_diffrn_reflns_theta_max         20.99
_reflns_number_total             4483
_reflns_number_gt                3469
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1143P)^2^+7.7248P] where P=(Fo^2^+2Fc^2^)/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         4483
_refine_ls_number_parameters     397
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0611
_refine_ls_wR_factor_ref         0.1818
_refine_ls_wR_factor_gt          0.1744
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.111
_refine_ls_shift/su_max          0.011
_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
N41 N 0.1832(4) 0.0157(2) 1.2180(3) 0.0676(15) Uani 1 1 d . . .
O41 O 0.09640(18) 0.00261(10) 1.1000(2) 0.0336(8) Uani 1 1 d . . .
Zn1 Zn 0.0000 0.0000 1.0000 0.0257(3) Uani 1 2 d S . .
C1 C 0.1341(3) 0.04982(19) 0.9566(3) 0.0453(15) Uani 1 1 d . . .
H1 H 0.1626 0.0254 0.9916 0.054 Uiso 1 1 calc R . .
C2 C 0.1727(3) 0.0828(2) 0.9219(3) 0.0495(15) Uani 1 1 d . . .
H2 H 0.2264 0.0814 0.9326 0.059 Uiso 1 1 calc R . .
C3 C 0.1304(3) 0.11778(17) 0.8711(3) 0.0328(12) Uani 1 1 d . . .
C4 C 0.0530(3) 0.11945(17) 0.8562(3) 0.0361(13) Uani 1 1 d . . .
H4 H 0.0236 0.1433 0.8208 0.043 Uiso 1 1 calc R . .
C5 C 0.0192(3) 0.08556(16) 0.8942(3) 0.0322(12) Uani 1 1 d . . .
H5 H -0.0343 0.0868 0.8853 0.039 Uiso 1 1 calc R . .
C6 C 0.1781(3) 0.13911(19) 0.7598(3) 0.0378(13) Uani 1 1 d . . .
C7 C 0.2198(3) 0.17405(16) 0.7233(3) 0.0345(13) Uani 1 1 d . . .
C8 C 0.2483(3) 0.21873(17) 0.7625(3) 0.0309(12) Uani 1 1 d . . .
C9 C 0.2383(3) 0.23033(18) 0.8369(3) 0.0433(14) Uani 1 1 d . . .
C10 C 0.1972(3) 0.19539(19) 0.8752(3) 0.0481(15) Uani 1 1 d . . .
C11 C 0.2669(4) 0.2733(2) 0.8745(3) 0.0620(19) Uani 1 1 d . . .
H11 H 0.2621 0.2801 0.9258 0.074 Uiso 1 1 calc R . .
C12 C 0.3034(3) 0.3076(2) 0.8376(3) 0.0552(17) Uani 1 1 d . . .
H12 H 0.3220 0.3378 0.8635 0.066 Uiso 1 1 calc R . .
C13 C 0.3122(3) 0.29754(17) 0.7643(3) 0.0364(13) Uani 1 1 d . . .
C14 C 0.2859(3) 0.25274(16) 0.7261(3) 0.0309(12) Uani 1 1 d . . .
C15 C 0.2961(3) 0.24096(17) 0.6518(3) 0.0376(13) Uani 1 1 d . . .
C16 C 0.2714(3) 0.19641(19) 0.6158(3) 0.0534(16) Uani 1 1 d . . .
H16 H 0.2808 0.1882 0.5668 0.064 Uiso 1 1 calc R . .
C17 C 0.2323(4) 0.16301(19) 0.6512(3) 0.0573(17) Uani 1 1 d . . .
H17 H 0.2142 0.1326 0.6255 0.069 Uiso 1 1 calc R . .
C18 C 0.3338(3) 0.27708(18) 0.6116(3) 0.0403(14) Uani 1 1 d . . .
C19 C 0.3472(3) 0.33517(18) 0.7241(3) 0.0370(13) Uani 1 1 d . . .
C20 C 0.3869(3) 0.35918(16) 0.6097(3) 0.0312(12) Uani 1 1 d . . .
C21 C 0.3411(3) 0.38851(17) 0.5525(3) 0.0365(13) Uani 1 1 d . . .
H21 H 0.2876 0.3842 0.5361 0.044 Uiso 1 1 calc R . .
C22 C 0.4642(3) 0.36515(17) 0.6302(3) 0.0412(14) Uani 1 1 d . . .
H22 H 0.4970 0.3440 0.6680 0.049 Uiso 1 1 calc R . .
C23 C 0.4930(3) 0.40309(17) 0.5939(3) 0.0365(13) Uani 1 1 d . . .
H23 H 0.5466 0.4073 0.6079 0.044 Uiso 1 1 calc R . .
C24 C 0.3761(3) 0.42490(18) 0.5192(3) 0.0396(13) Uani 1 1 d . . .
H24 H 0.3446 0.4447 0.4782 0.047 Uiso 1 1 calc R . .
N1 N 0.0596(2) 0.05060(13) 0.9436(2) 0.0306(10) Uani 1 1 d . . .
N2 N 0.1684(2) 0.15270(13) 0.8325(2) 0.0364(11) Uani 1 1 d . . .
N3 N 0.3533(2) 0.32256(13) 0.6488(2) 0.0326(10) Uani 1 1 d . . .
N4 N 0.4499(2) 0.43402(13) 0.5405(2) 0.0294(10) Uani 1 1 d . . .
O1 O 0.1516(2) 0.10044(13) 0.7291(2) 0.0545(11) Uani 1 1 d . . .
O2 O 0.1863(3) 0.20274(14) 0.9385(2) 0.0728(14) Uani 1 1 d . . .
O3 O 0.3693(2) 0.37511(13) 0.7534(2) 0.0481(10) Uani 1 1 d . . .
O4 O 0.3465(2) 0.26917(12) 0.5492(2) 0.0586(12) Uani 1 1 d . . .
C41 C 0.1178(4) 0.0060(2) 1.1737(5) 0.0570(17) Uani 1 1 d . . .
C42 C 0.0658(8) 0.0075(3) 1.2302(9) 0.177(6) Uani 1 1 d . . .
H42A H 0.0125 0.0050 1.1988 0.266 Uiso 1 1 calc R . .
H42B H 0.0738 0.0387 1.2598 0.266 Uiso 1 1 calc R . .
H42C H 0.0785 -0.0204 1.2674 0.266 Uiso 1 1 calc R . .
C43 C 0.2073(5) 0.0179(3) 1.3022(4) 0.106(3) Uani 1 1 d . . .
H43A H 0.1635 0.0132 1.3228 0.159 Uiso 1 1 calc R . .
H43B H 0.2304 0.0503 1.3192 0.159 Uiso 1 1 calc R . .
H43C H 0.2448 -0.0083 1.3227 0.159 Uiso 1 1 calc R . .
C44 C 0.2435(6) 0.0234(6) 1.1783(7) 0.218(8) Uani 1 1 d . . .
H44A H 0.2307 0.0051 1.1281 0.327 Uiso 1 1 calc R . .
H44B H 0.2920 0.0114 1.2128 0.327 Uiso 1 1 calc R . .
H44C H 0.2476 0.0588 1.1678 0.327 Uiso 1 1 calc R . .
Cl31 Cl 0.15689(13) 0.45201(10) 0.4612(2) 0.1372(11) Uani 1 1 d DU . .
O31 O 0.1430(8) 0.4229(5) 0.5236(8) 0.389(9) Uani 1 1 d DU . .
O32 O 0.1895(5) 0.4224(4) 0.4186(5) 0.256(6) Uani 1 1 d DU . .
O33 O 0.0918(4) 0.4711(3) 0.4150(7) 0.278(6) Uani 1 1 d DU . .
O34 O 0.2086(3) 0.4877(2) 0.4983(4) 0.127(2) Uani 1 1 d DU . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N41 0.072(4) 0.071(4) 0.053(4) -0.012(3) 0.006(3) 0.003(3)
O41 0.044(2) 0.0300(19) 0.031(2) -0.0023(16) 0.0167(18) 0.0014(15)
Zn1 0.0384(5) 0.0138(4) 0.0356(5) 0.0007(3) 0.0277(4) 0.0004(3)
C1 0.039(4) 0.046(3) 0.061(4) 0.025(3) 0.032(3) 0.006(3)
C2 0.037(3) 0.056(4) 0.061(4) 0.025(3) 0.025(3) 0.001(3)
C3 0.046(4) 0.028(3) 0.033(3) -0.003(2) 0.025(3) -0.013(2)
C4 0.050(4) 0.029(3) 0.032(3) 0.005(2) 0.017(3) -0.007(2)
C5 0.039(3) 0.024(3) 0.037(3) 0.002(2) 0.016(3) -0.003(2)
C6 0.049(3) 0.031(3) 0.036(3) -0.006(3) 0.018(3) -0.014(3)
C7 0.053(3) 0.022(3) 0.034(3) -0.001(2) 0.020(3) -0.015(2)
C8 0.040(3) 0.032(3) 0.025(3) 0.001(2) 0.016(2) -0.008(2)
C9 0.070(4) 0.032(3) 0.035(3) -0.008(3) 0.026(3) -0.025(3)
C10 0.071(4) 0.043(3) 0.038(4) -0.002(3) 0.028(3) -0.022(3)
C11 0.109(5) 0.054(4) 0.039(4) -0.014(3) 0.047(4) -0.045(4)
C12 0.096(5) 0.038(3) 0.044(4) -0.017(3) 0.040(3) -0.040(3)
C13 0.049(3) 0.030(3) 0.033(3) -0.002(2) 0.015(3) -0.014(2)
C14 0.034(3) 0.025(3) 0.038(3) 0.000(2) 0.017(2) -0.009(2)
C15 0.059(3) 0.023(3) 0.041(3) 0.002(2) 0.029(3) -0.013(2)
C16 0.098(5) 0.039(3) 0.040(3) -0.008(3) 0.045(3) -0.025(3)
C17 0.109(5) 0.029(3) 0.048(4) -0.013(3) 0.044(4) -0.028(3)
C18 0.059(4) 0.036(3) 0.035(3) -0.001(3) 0.029(3) -0.008(3)
C19 0.040(3) 0.030(3) 0.046(4) 0.003(3) 0.020(3) -0.009(2)
C20 0.041(3) 0.020(3) 0.043(3) -0.003(2) 0.029(3) -0.008(2)
C21 0.034(3) 0.032(3) 0.047(3) 0.007(3) 0.017(3) -0.011(2)
C22 0.052(4) 0.029(3) 0.047(3) 0.019(3) 0.020(3) 0.002(3)
C23 0.028(3) 0.026(3) 0.060(4) -0.002(3) 0.021(3) -0.002(2)
C24 0.049(4) 0.035(3) 0.038(3) 0.007(3) 0.018(3) 0.003(3)
N1 0.042(3) 0.024(2) 0.037(3) 0.0017(19) 0.028(2) -0.0033(19)
N2 0.056(3) 0.028(2) 0.032(3) -0.002(2) 0.025(2) -0.018(2)
N3 0.045(3) 0.022(2) 0.036(3) -0.002(2) 0.020(2) -0.0127(19)
N4 0.034(3) 0.026(2) 0.035(3) -0.0001(19) 0.021(2) -0.0019(19)
O1 0.088(3) 0.040(2) 0.046(2) -0.0092(19) 0.037(2) -0.033(2)
O2 0.129(4) 0.061(3) 0.049(3) -0.022(2) 0.058(3) -0.051(3)
O3 0.071(3) 0.031(2) 0.052(2) -0.0066(18) 0.033(2) -0.0243(19)
O4 0.104(3) 0.037(2) 0.055(3) -0.0100(19) 0.056(2) -0.025(2)
C41 0.071(5) 0.036(3) 0.065(5) 0.009(3) 0.022(4) 0.014(3)
C42 0.239(14) 0.098(7) 0.263(16) -0.045(8) 0.183(14) -0.033(8)
C43 0.150(8) 0.094(6) 0.050(5) -0.015(4) -0.012(5) 0.024(5)
C44 0.095(8) 0.44(2) 0.110(9) 0.003(11) 0.017(7) -0.118(11)
Cl31 0.0707(15) 0.123(2) 0.200(3) -0.054(2) 0.0093(17) 0.0112(14)
O31 0.401(18) 0.343(18) 0.458(18) 0.075(12) 0.180(14) -0.182(14)
O32 0.206(8) 0.274(10) 0.202(7) -0.165(7) -0.079(6) 0.156(7)
O33 0.089(5) 0.179(8) 0.463(15) -0.124(8) -0.090(7) 0.068(5)
O34 0.067(3) 0.138(5) 0.184(6) -0.068(4) 0.048(4) -0.034(3)

_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
N41 C41 1.258(8) . ?
N41 C43 1.422(8) . ?
N41 C44 1.480(11) . ?
O41 C41 1.246(7) . ?
O41 Zn1 2.112(3) . ?
Zn1 O41 2.112(4) 5_557 ?
Zn1 N1 2.159(3) . ?
Zn1 N1 2.159(3) 5_557 ?
Zn1 N4 2.213(4) 8_456 ?
Zn1 N4 2.213(4) 4_546 ?
C1 N1 1.320(6) . ?
C1 C2 1.383(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.377(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.370(7) . ?
C3 N2 1.451(6) . ?
C4 C5 1.380(6) . ?
C4 H4 0.9500 . ?
C5 N1 1.353(6) . ?
C5 H5 0.9500 . ?
C6 O1 1.212(6) . ?
C6 N2 1.388(6) . ?
C6 C7 1.473(7) . ?
C7 C17 1.382(7) . ?
C7 C8 1.414(6) . ?
C8 C9 1.406(6) . ?
C8 C14 1.407(6) . ?
C9 C11 1.365(7) . ?
C9 C10 1.484(7) . ?
C10 O2 1.201(6) . ?
C10 N2 1.395(6) . ?
C11 C12 1.403(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.370(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.402(6) . ?
C13 C19 1.484(7) . ?
C14 C15 1.407(6) . ?
C15 C16 1.375(7) . ?
C15 C18 1.485(7) . ?
C16 C17 1.404(7) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 O4 1.203(5) . ?
C18 N3 1.389(6) . ?
C19 O3 1.214(6) . ?
C19 N3 1.402(6) . ?
C20 C21 1.365(7) . ?
C20 C22 1.371(7) . ?
C20 N3 1.439(6) . ?
C21 C24 1.389(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.388(7) . ?
C22 H22 0.9500 . ?
C23 N4 1.335(6) . ?
C23 H23 0.9500 . ?
C24 N4 1.323(6) . ?
C24 H24 0.9500 . ?
N4 Zn1 2.213(4) 4_556 ?
C41 C42 1.561(12) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
Cl31 O33 1.342(7) . ?
Cl31 O32 1.346(6) . ?
Cl31 O34 1.381(5) . ?
Cl31 O31 1.431(9) . ?

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
C41 N41 C43 127.9(7) . . ?
C41 N41 C44 116.5(6) . . ?
C43 N41 C44 115.5(7) . . ?
C41 O41 Zn1 144.2(4) . . ?
O41 Zn1 O41 179.997(1) . 5_557 ?
O41 Zn1 N1 86.98(14) . . ?
O41 Zn1 N1 93.02(14) 5_557 . ?
O41 Zn1 N1 93.02(14) . 5_557 ?
O41 Zn1 N1 86.98(14) 5_557 5_557 ?
N1 Zn1 N1 179.999(1) . 5_557 ?
O41 Zn1 N4 91.79(13) . 8_456 ?
O41 Zn1 N4 88.20(13) 5_557 8_456 ?
N1 Zn1 N4 87.10(13) . 8_456 ?
N1 Zn1 N4 92.90(13) 5_557 8_456 ?
O41 Zn1 N4 88.21(13) . 4_546 ?
O41 Zn1 N4 91.80(13) 5_557 4_546 ?
N1 Zn1 N4 92.90(13) . 4_546 ?
N1 Zn1 N4 87.10(13) 5_557 4_546 ?
N4 Zn1 N4 180.000(1) 8_456 4_546 ?
N1 C1 C2 123.2(5) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 117.6(5) . . ?
C3 C2 H2 121.2 . . ?
C1 C2 H2 121.2 . . ?
C4 C3 C2 120.6(4) . . ?
C4 C3 N2 120.0(4) . . ?
C2 C3 N2 119.4(4) . . ?
C3 C4 C5 118.1(5) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
N1 C5 C4 122.2(4) . . ?
N1 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
O1 C6 N2 120.0(4) . . ?
O1 C6 C7 123.3(4) . . ?
N2 C6 C7 116.8(4) . . ?
C17 C7 C8 119.8(4) . . ?
C17 C7 C6 120.3(4) . . ?
C8 C7 C6 119.9(4) . . ?
C9 C8 C14 119.2(4) . . ?
C9 C8 C7 121.1(4) . . ?
C14 C8 C7 119.7(4) . . ?
C11 C9 C8 120.4(4) . . ?
C11 C9 C10 119.8(5) . . ?
C8 C9 C10 119.9(4) . . ?
O2 C10 N2 119.9(4) . . ?
O2 C10 C9 123.7(5) . . ?
N2 C10 C9 116.4(4) . . ?
C9 C11 C12 120.4(5) . . ?
C9 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C13 C12 C11 120.2(5) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 120.3(4) . . ?
C12 C13 C19 119.7(4) . . ?
C14 C13 C19 119.9(4) . . ?
C13 C14 C15 121.4(4) . . ?
C13 C14 C8 119.4(4) . . ?
C15 C14 C8 119.1(4) . . ?
C16 C15 C14 120.8(4) . . ?
C16 C15 C18 119.5(4) . . ?
C14 C15 C18 119.7(4) . . ?
C15 C16 C17 120.0(5) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C7 C17 C16 120.5(5) . . ?
C7 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
O4 C18 N3 119.7(4) . . ?
O4 C18 C15 123.7(5) . . ?
N3 C18 C15 116.7(4) . . ?
O3 C19 N3 120.6(4) . . ?
O3 C19 C13 122.9(5) . . ?
N3 C19 C13 116.4(4) . . ?
C21 C20 C22 120.0(4) . . ?
C21 C20 N3 119.6(4) . . ?
C22 C20 N3 120.5(4) . . ?
C20 C21 C24 117.3(5) . . ?
C20 C21 H21 121.3 . . ?
C24 C21 H21 121.3 . . ?
C20 C22 C23 117.8(5) . . ?
C20 C22 H22 121.1 . . ?
C23 C22 H22 121.1 . . ?
N4 C23 C22 123.9(4) . . ?
N4 C23 H23 118.1 . . ?
C22 C23 H23 118.1 . . ?
N4 C24 C21 124.8(5) . . ?
N4 C24 H24 117.6 . . ?
C21 C24 H24 117.6 . . ?
C1 N1 C5 118.3(4) . . ?
C1 N1 Zn1 123.0(3) . . ?
C5 N1 Zn1 118.6(3) . . ?
C6 N2 C10 125.9(4) . . ?
C6 N2 C3 117.5(4) . . ?
C10 N2 C3 116.4(4) . . ?
C18 N3 C19 125.5(4) . . ?
C18 N3 C20 118.1(4) . . ?
C19 N3 C20 116.4(4) . . ?
C24 N4 C23 116.0(4) . . ?
C24 N4 Zn1 123.0(3) . 4_556 ?
C23 N4 Zn1 120.8(3) . 4_556 ?
O41 C41 N41 128.6(6) . . ?
O41 C41 C42 126.4(8) . . ?
N41 C41 C42 104.4(8) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N41 C43 H43A 109.5 . . ?
N41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N41 C44 H44A 109.5 . . ?
N41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O33 Cl31 O32 110.6(6) . . ?
O33 Cl31 O34 113.1(5) . . ?
O32 Cl31 O34 108.9(5) . . ?
O33 Cl31 O31 110.7(7) . . ?
O32 Cl31 O31 107.7(7) . . ?
O34 Cl31 O31 105.6(6) . . ?

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
C41 O41 Zn1 N1 136.1(5) . . . . ?
C41 O41 Zn1 N1 -43.9(5) . . . 5_557 ?
C41 O41 Zn1 N4 49.1(5) . . . 8_456 ?
C41 O41 Zn1 N4 -130.9(5) . . . 4_546 ?
N1 C1 C2 C3 -0.3(9) . . . . ?
C1 C2 C3 C4 0.1(8) . . . . ?
C1 C2 C3 N2 -179.2(5) . . . . ?
C2 C3 C4 C5 0.7(7) . . . . ?
N2 C3 C4 C5 180.0(4) . . . . ?
C3 C4 C5 N1 -1.4(7) . . . . ?
O1 C6 C7 C17 -1.7(8) . . . . ?
N2 C6 C7 C17 179.5(5) . . . . ?
O1 C6 C7 C8 179.3(5) . . . . ?
N2 C6 C7 C8 0.5(7) . . . . ?
C17 C7 C8 C9 -178.2(5) . . . . ?
C6 C7 C8 C9 0.8(7) . . . . ?
C17 C7 C8 C14 3.1(7) . . . . ?
C6 C7 C8 C14 -177.9(4) . . . . ?
C14 C8 C9 C11 -2.1(8) . . . . ?
C7 C8 C9 C11 179.2(6) . . . . ?
C14 C8 C9 C10 178.5(5) . . . . ?
C7 C8 C9 C10 -0.1(8) . . . . ?
C11 C9 C10 O2 0.8(9) . . . . ?
C8 C9 C10 O2 -179.9(6) . . . . ?
C11 C9 C10 N2 178.9(5) . . . . ?
C8 C9 C10 N2 -1.8(8) . . . . ?
C8 C9 C11 C12 3.1(9) . . . . ?
C10 C9 C11 C12 -177.6(6) . . . . ?
C9 C11 C12 C13 -1.6(10) . . . . ?
C11 C12 C13 C14 -0.9(9) . . . . ?
C11 C12 C13 C19 176.8(5) . . . . ?
C12 C13 C14 C15 -178.2(5) . . . . ?
C19 C13 C14 C15 4.2(7) . . . . ?
C12 C13 C14 C8 1.8(8) . . . . ?
C19 C13 C14 C8 -175.8(4) . . . . ?
C9 C8 C14 C13 -0.3(7) . . . . ?
C7 C8 C14 C13 178.3(4) . . . . ?
C9 C8 C14 C15 179.7(5) . . . . ?
C7 C8 C14 C15 -1.6(7) . . . . ?
C13 C14 C15 C16 178.6(5) . . . . ?
C8 C14 C15 C16 -1.4(8) . . . . ?
C13 C14 C15 C18 -1.7(7) . . . . ?
C8 C14 C15 C18 178.3(5) . . . . ?
C14 C15 C16 C17 3.0(9) . . . . ?
C18 C15 C16 C17 -176.7(5) . . . . ?
C8 C7 C17 C16 -1.6(9) . . . . ?
C6 C7 C17 C16 179.4(5) . . . . ?
C15 C16 C17 C7 -1.5(9) . . . . ?
C16 C15 C18 O4 -2.5(8) . . . . ?
C14 C15 C18 O4 177.8(5) . . . . ?
C16 C15 C18 N3 176.2(5) . . . . ?
C14 C15 C18 N3 -3.5(7) . . . . ?
C12 C13 C19 O3 0.5(8) . . . . ?
C14 C13 C19 O3 178.1(5) . . . . ?
C12 C13 C19 N3 -179.0(5) . . . . ?
C14 C13 C19 N3 -1.4(7) . . . . ?
C22 C20 C21 C24 -2.3(7) . . . . ?
N3 C20 C21 C24 177.0(4) . . . . ?
C21 C20 C22 C23 3.1(7) . . . . ?
N3 C20 C22 C23 -176.1(4) . . . . ?
C20 C22 C23 N4 0.1(7) . . . . ?
C20 C21 C24 N4 -2.0(7) . . . . ?
C2 C1 N1 C5 -0.4(8) . . . . ?
C2 C1 N1 Zn1 -178.7(4) . . . . ?
C4 C5 N1 C1 1.3(7) . . . . ?
C4 C5 N1 Zn1 179.6(3) . . . . ?
O41 Zn1 N1 C1 33.7(4) . . . . ?
O41 Zn1 N1 C1 -146.3(4) 5_557 . . . ?
N4 Zn1 N1 C1 125.7(4) 8_456 . . . ?
N4 Zn1 N1 C1 -54.3(4) 4_546 . . . ?
O41 Zn1 N1 C5 -144.5(3) . . . . ?
O41 Zn1 N1 C5 35.5(3) 5_557 . . . ?
N4 Zn1 N1 C5 -52.6(3) 8_456 . . . ?
N4 Zn1 N1 C5 127.4(3) 4_546 . . . ?
O1 C6 N2 C10 178.5(5) . . . . ?
C7 C6 N2 C10 -2.6(7) . . . . ?
O1 C6 N2 C3 3.8(7) . . . . ?
C7 C6 N2 C3 -177.4(4) . . . . ?
O2 C10 N2 C6 -178.6(5) . . . . ?
C9 C10 N2 C6 3.2(8) . . . . ?
O2 C10 N2 C3 -3.8(8) . . . . ?
C9 C10 N2 C3 178.0(5) . . . . ?
C4 C3 N2 C6 -89.8(6) . . . . ?
C2 C3 N2 C6 89.5(6) . . . . ?
C4 C3 N2 C10 94.9(6) . . . . ?
C2 C3 N2 C10 -85.8(6) . . . . ?
O4 C18 N3 C19 -174.6(5) . . . . ?
C15 C18 N3 C19 6.6(7) . . . . ?
O4 C18 N3 C20 1.3(7) . . . . ?
C15 C18 N3 C20 -177.4(4) . . . . ?
O3 C19 N3 C18 176.2(5) . . . . ?
C13 C19 N3 C18 -4.2(7) . . . . ?
O3 C19 N3 C20 0.2(7) . . . . ?
C13 C19 N3 C20 179.7(4) . . . . ?
C21 C20 N3 C18 83.4(6) . . . . ?
C22 C20 N3 C18 -97.4(5) . . . . ?
C21 C20 N3 C19 -100.3(5) . . . . ?
C22 C20 N3 C19 78.9(5) . . . . ?
C21 C24 N4 C23 5.0(7) . . . . ?
C21 C24 N4 Zn1 -169.5(4) . . . 4_556 ?
C22 C23 N4 C24 -4.0(7) . . . . ?
C22 C23 N4 Zn1 170.6(4) . . . 4_556 ?
Zn1 O41 C41 N41 -165.4(4) . . . . ?
Zn1 O41 C41 C42 4.0(10) . . . . ?
C43 N41 C41 O41 -177.7(6) . . . . ?
C44 N41 C41 O41 -1.1(12) . . . . ?
C43 N41 C41 C42 11.1(9) . . . . ?
C44 N41 C41 C42 -172.3(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        20.99
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.086
_database_code_depnum_ccdc_archive 'CCDC 929885'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_saha22
#TrackingRef '18646_web_deposit_cif_file_1_AtanuMitra_1363646217.[Zn(DPNDI)2(DMAc)(NO3)2]n.cif.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H21 N7 O11 Zn, C4 H9 N O'
_chemical_formula_sum            'C32 H30 N8 O12 Zn'
_chemical_formula_weight         784.01

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c
_symmetry_space_group_name_Hall  -P2ybc

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                   12.4649(7)
_cell_length_b                   17.5979(10)
_cell_length_c                   15.8811(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.5430(10)
_cell_angle_gamma                90.00
_cell_volume                     3339.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    9920
_cell_measurement_theta_min      2.71
_cell_measurement_theta_max      28.36

_exptl_crystal_description       irregular
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.092
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1616
_exptl_absorpt_coefficient_mu    0.814
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8420
_exptl_absorpt_correction_T_max  0.9247
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37293
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0174
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.06
_diffrn_reflns_theta_max         28.43
_reflns_number_total             8268
_reflns_number_gt                7306
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0385P)^2^+6.7950P] where P=(Fo^2^+2Fc^2^)/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         8268
_refine_ls_number_parameters     484
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.1070
_refine_ls_wR_factor_gt          0.1033
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.003
_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 0.52396(2) 0.180248(14) 0.431067(15) 0.01960(7) Uani 1 1 d . . .
N1 N 0.34947(16) 0.12766(12) 0.49038(12) 0.0257(4) Uani 1 1 d . . .
O1 O 0.39015(15) 0.18907(10) 0.52691(11) 0.0291(4) Uani 1 1 d . . .
O2 O 0.26679(15) 0.09801(12) 0.50454(12) 0.0365(4) Uani 1 1 d . . .
O3 O 0.39733(14) 0.09715(10) 0.43841(10) 0.0281(3) Uani 1 1 d . . .
N4 N 0.66210(17) 0.30869(11) 0.44101(12) 0.0259(4) Uani 1 1 d . . .
O4 O 0.65186(14) 0.24571(9) 0.39923(10) 0.0261(3) Uani 1 1 d . . .
O5 O 0.60177(15) 0.31972(10) 0.49078(11) 0.0308(4) Uani 1 1 d . . .
O6 O 0.73051(17) 0.35616(11) 0.43085(12) 0.0387(4) Uani 1 1 d . . .
C1 C 0.70363(18) 0.09076(13) 0.55769(13) 0.0215(4) Uani 1 1 d . . .
H1 H 0.7051 0.0655 0.5052 0.026 Uiso 1 1 calc R . .
C2 C 0.77421(18) 0.06504(13) 0.63680(14) 0.0220(4) Uani 1 1 d . . .
H2 H 0.8233 0.0234 0.6385 0.026 Uiso 1 1 calc R . .
C3 C 0.77092(17) 0.10183(12) 0.71319(13) 0.0195(4) Uani 1 1 d . . .
C4 C 0.70135(18) 0.16411(12) 0.70886(13) 0.0209(4) Uani 1 1 d . . .
H4 H 0.6997 0.1909 0.7604 0.025 Uiso 1 1 calc R . .
C5 C 0.63405(18) 0.18611(12) 0.62665(14) 0.0210(4) Uani 1 1 d . . .
H5 H 0.5863 0.2288 0.6230 0.025 Uiso 1 1 calc R . .
C6 C 0.92076(18) 0.12043(13) 0.84851(14) 0.0223(4) Uani 1 1 d . . .
C7 C 0.81321(17) -0.00129(12) 0.81900(13) 0.0191(4) Uani 1 1 d . . .
C8 C 1.06849(18) 0.13379(12) 0.98977(14) 0.0224(4) Uani 1 1 d . . .
H8 H 1.0806 0.1842 0.9731 0.027 Uiso 1 1 calc R . .
C9 C 0.98709(17) 0.08942(12) 0.93470(13) 0.0193(4) Uani 1 1 d . . .
C10 C 0.96724(16) 0.01478(12) 0.95927(12) 0.0176(4) Uani 1 1 d . . .
C11 C 0.88322(17) -0.03139(12) 0.90438(13) 0.0185(4) Uani 1 1 d . . .
C12 C 0.86621(18) -0.10456(12) 0.92914(14) 0.0219(4) Uani 1 1 d . . .
H12 H 0.8102 -0.1354 0.8914 0.026 Uiso 1 1 calc R . .
C13 C 0.4033(2) 0.25668(16) 0.26868(16) 0.0339(6) Uani 1 1 d . . .
H13 H 0.4601 0.2299 0.2518 0.041 Uiso 1 1 calc R . .
C14 C 0.3278(2) 0.29931(16) 0.20573(16) 0.0356(6) Uani 1 1 d . . .
H14 H 0.3326 0.3017 0.1471 0.043 Uiso 1 1 calc R . .
C15 C 0.24596(19) 0.33807(13) 0.22998(14) 0.0228(4) Uani 1 1 d . . .
C16 C 0.2405(2) 0.33342(17) 0.31486(17) 0.0381(6) Uani 1 1 d . . .
H16 H 0.1840 0.3595 0.3328 0.046 Uiso 1 1 calc R . .
C17 C 0.3200(2) 0.28955(17) 0.37371(16) 0.0388(6) Uani 1 1 d . . .
H17 H 0.3171 0.2867 0.4327 0.047 Uiso 1 1 calc R . .
C18 C 0.08666(19) 0.34836(13) 0.10048(14) 0.0242(4) Uani 1 1 d . . .
C19 C 0.01348(18) 0.39775(12) 0.03216(14) 0.0213(4) Uani 1 1 d . . .
C20 C 0.03417(17) 0.47686(12) 0.03340(13) 0.0191(4) Uani 1 1 d . . .
C21 C 0.12195(17) 0.51102(12) 0.09909(13) 0.0199(4) Uani 1 1 d . . .
C22 C 0.19438(18) 0.46334(12) 0.16936(14) 0.0214(4) Uani 1 1 d . . .
C23 C 0.14184(18) 0.58818(13) 0.09852(14) 0.0234(4) Uani 1 1 d . . .
H23 H 0.2019 0.6101 0.1427 0.028 Uiso 1 1 calc R . .
N11 N 0.63343(15) 0.14956(10) 0.55186(11) 0.0196(3) Uani 1 1 d . . .
N12 N 0.83622(14) 0.07339(10) 0.79745(11) 0.0188(3) Uani 1 1 d . . .
N13 N 0.40073(16) 0.25105(11) 0.35167(12) 0.0227(4) Uani 1 1 d . . .
N14 N 0.16904(16) 0.38534(11) 0.16625(12) 0.0225(4) Uani 1 1 d . . .
O11 O 0.93783(15) 0.18272(10) 0.82233(11) 0.0330(4) Uani 1 1 d . . .
O12 O 0.73868(13) -0.03791(9) 0.77032(10) 0.0247(3) Uani 1 1 d . . .
O13 O 0.07769(16) 0.27974(10) 0.10115(12) 0.0352(4) Uani 1 1 d . . .
O14 O 0.27313(13) 0.48804(10) 0.22635(10) 0.0270(3) Uani 1 1 d . . .
C41 C 0.52282(17) 0.05223(13) 0.29670(14) 0.0218(4) Uani 1 1 d . . .
C42 C 0.5117(2) -0.01565(13) 0.35026(15) 0.0261(5) Uani 1 1 d . . .
H42A H 0.5448 -0.0043 0.4127 0.039 Uiso 1 1 calc R . .
H42B H 0.5508 -0.0589 0.3336 0.039 Uiso 1 1 calc R . .
H42C H 0.4324 -0.0282 0.3396 0.039 Uiso 1 1 calc R . .
C43 C 0.4668(2) -0.02611(16) 0.16277(17) 0.0365(6) Uani 1 1 d . . .
H43A H 0.5320 -0.0509 0.1519 0.055 Uiso 1 1 calc R . .
H43B H 0.4111 -0.0154 0.1066 0.055 Uiso 1 1 calc R . .
H43C H 0.4341 -0.0597 0.1981 0.055 Uiso 1 1 calc R . .
C44 C 0.5211(2) 0.10844(16) 0.15742(17) 0.0354(6) Uani 1 1 d . . .
H44A H 0.4507 0.1356 0.1320 0.053 Uiso 1 1 calc R . .
H44B H 0.5499 0.0892 0.1101 0.053 Uiso 1 1 calc R . .
H44C H 0.5759 0.1432 0.1946 0.053 Uiso 1 1 calc R . .
N41 N 0.50164(16) 0.04509(12) 0.21011(12) 0.0258(4) Uani 1 1 d . . .
O41 O 0.55334(14) 0.11531(9) 0.33280(10) 0.0248(3) Uani 1 1 d . . .
C45 C 0.07308(19) 0.63426(13) 0.03252(15) 0.0247(4) Uani 1 1 d . . .
H45 H 0.0862 0.6874 0.0325 0.030 Uiso 1 1 calc R . .
C46 C 0.0746(6) 0.9430(4) 0.7998(4) 0.171(4) Uani 1 1 d D . .
C47 C 0.1897(3) 0.9601(2) 0.88441(19) 0.0445(7) Uani 1 1 d D . .
H47A H 0.1852 0.9310 0.9359 0.067 Uiso 1 1 calc R . .
H47B H 0.1941 1.0144 0.8984 0.067 Uiso 1 1 calc R . .
H47C H 0.2566 0.9447 0.8680 0.067 Uiso 1 1 calc R . .
C48 C 0.1265(3) 0.81387(16) 0.8469(2) 0.0466(7) Uani 1 1 d . . .
H48A H 0.2081 0.8197 0.8661 0.070 Uiso 1 1 calc R . .
H48B H 0.1065 0.7706 0.8066 0.070 Uiso 1 1 calc R . .
H48C H 0.0992 0.8050 0.8981 0.070 Uiso 1 1 calc R . .
C49 C -0.0478(3) 0.85693(19) 0.7197(2) 0.0460(7) Uani 1 1 d . . .
H49A H -0.1043 0.8394 0.7473 0.069 Uiso 1 1 calc R . .
H49B H -0.0310 0.8161 0.6834 0.069 Uiso 1 1 calc R . .
H49C H -0.0763 0.9013 0.6828 0.069 Uiso 1 1 calc R . .
N46 N 0.0761(4) 0.88231(19) 0.8024(3) 0.0927(16) Uani 1 1 d . . .
O46 O 0.0243(2) 0.99722(15) 0.76023(17) 0.0653(8) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.02162(13) 0.02107(13) 0.01361(12) 0.00482(9) 0.00100(9) 0.00392(9)
N1 0.0246(9) 0.0327(10) 0.0192(9) 0.0064(8) 0.0050(7) 0.0037(8)
O1 0.0336(9) 0.0320(9) 0.0205(8) 0.0027(7) 0.0058(7) 0.0035(7)
O2 0.0273(9) 0.0500(11) 0.0346(9) 0.0051(8) 0.0124(7) -0.0030(8)
O3 0.0291(8) 0.0339(9) 0.0221(8) 0.0012(7) 0.0086(6) 0.0021(7)
N4 0.0313(10) 0.0265(10) 0.0166(8) 0.0047(7) 0.0017(7) -0.0012(8)
O4 0.0316(9) 0.0246(8) 0.0210(7) -0.0002(6) 0.0056(6) -0.0013(6)
O5 0.0388(10) 0.0306(9) 0.0234(8) 0.0002(7) 0.0096(7) 0.0034(7)
O6 0.0471(11) 0.0359(10) 0.0323(9) 0.0015(8) 0.0100(8) -0.0169(9)
C1 0.0229(10) 0.0259(10) 0.0153(9) 0.0019(8) 0.0048(8) 0.0024(8)
C2 0.0203(10) 0.0272(11) 0.0175(9) 0.0045(8) 0.0036(8) 0.0055(8)
C3 0.0180(9) 0.0231(10) 0.0145(9) 0.0058(8) -0.0002(7) -0.0001(8)
C4 0.0239(10) 0.0211(10) 0.0153(9) 0.0018(7) 0.0015(8) 0.0004(8)
C5 0.0233(10) 0.0187(10) 0.0184(9) 0.0032(8) 0.0016(8) 0.0026(8)
C6 0.0228(10) 0.0235(10) 0.0172(9) 0.0043(8) 0.0006(8) -0.0003(8)
C7 0.0187(9) 0.0222(10) 0.0152(9) 0.0031(7) 0.0027(7) 0.0028(8)
C8 0.0255(10) 0.0196(10) 0.0191(10) 0.0036(8) 0.0014(8) -0.0003(8)
C9 0.0200(9) 0.0207(10) 0.0149(9) 0.0041(7) 0.0015(7) 0.0025(8)
C10 0.0176(9) 0.0203(10) 0.0137(9) 0.0026(7) 0.0025(7) 0.0024(7)
C11 0.0177(9) 0.0218(10) 0.0137(9) 0.0025(7) 0.0010(7) 0.0029(7)
C12 0.0230(10) 0.0222(10) 0.0168(9) 0.0010(8) -0.0001(8) -0.0012(8)
C13 0.0392(14) 0.0405(14) 0.0230(11) 0.0093(10) 0.0107(10) 0.0208(11)
C14 0.0455(15) 0.0434(15) 0.0183(10) 0.0094(10) 0.0097(10) 0.0223(12)
C15 0.0244(10) 0.0225(10) 0.0188(10) 0.0062(8) 0.0019(8) 0.0057(8)
C16 0.0430(15) 0.0479(16) 0.0273(12) 0.0143(11) 0.0163(11) 0.0256(12)
C17 0.0501(16) 0.0477(16) 0.0206(11) 0.0119(11) 0.0135(11) 0.0236(13)
C18 0.0277(11) 0.0222(10) 0.0202(10) 0.0036(8) 0.0027(8) 0.0056(9)
C19 0.0228(10) 0.0200(10) 0.0198(9) 0.0034(8) 0.0039(8) 0.0048(8)
C20 0.0190(9) 0.0206(10) 0.0175(9) 0.0034(8) 0.0049(8) 0.0046(8)
C21 0.0192(9) 0.0222(10) 0.0176(9) 0.0036(8) 0.0043(8) 0.0047(8)
C22 0.0197(10) 0.0239(10) 0.0202(10) 0.0052(8) 0.0048(8) 0.0041(8)
C23 0.0224(10) 0.0245(11) 0.0210(10) 0.0011(8) 0.0026(8) 0.0014(8)
N11 0.0214(8) 0.0206(8) 0.0146(8) 0.0046(6) 0.0016(6) 0.0009(7)
N12 0.0190(8) 0.0216(9) 0.0127(7) 0.0041(6) -0.0003(6) 0.0024(7)
N13 0.0263(9) 0.0234(9) 0.0165(8) 0.0042(7) 0.0028(7) 0.0058(7)
N14 0.0237(9) 0.0225(9) 0.0184(8) 0.0051(7) 0.0016(7) 0.0063(7)
O11 0.0354(9) 0.0290(9) 0.0254(8) 0.0120(7) -0.0063(7) -0.0074(7)
O12 0.0234(8) 0.0257(8) 0.0196(7) 0.0029(6) -0.0028(6) -0.0013(6)
O13 0.0437(10) 0.0199(8) 0.0325(9) 0.0049(7) -0.0043(8) 0.0046(7)
O14 0.0217(8) 0.0303(9) 0.0243(8) 0.0056(7) -0.0009(6) 0.0005(6)
C41 0.0169(9) 0.0245(10) 0.0231(10) 0.0020(8) 0.0041(8) 0.0020(8)
C42 0.0272(11) 0.0244(11) 0.0258(11) 0.0040(9) 0.0059(9) 0.0001(9)
C43 0.0368(14) 0.0411(15) 0.0292(12) -0.0094(11) 0.0054(10) -0.0043(11)
C44 0.0466(15) 0.0374(14) 0.0257(12) 0.0072(10) 0.0160(11) 0.0065(11)
N41 0.0260(9) 0.0297(10) 0.0216(9) 0.0008(8) 0.0065(7) 0.0015(8)
O41 0.0297(8) 0.0218(8) 0.0247(8) -0.0007(6) 0.0103(6) 0.0009(6)
C45 0.0281(11) 0.0198(10) 0.0243(10) 0.0019(8) 0.0044(9) 0.0017(8)
C46 0.254(8) 0.159(6) 0.188(6) 0.145(5) 0.205(7) 0.175(6)
C47 0.0400(15) 0.0590(19) 0.0352(14) 0.0108(13) 0.0121(12) 0.0163(14)
C48 0.0567(19) 0.0312(14) 0.0476(17) -0.0022(12) 0.0081(14) 0.0110(13)
C49 0.0533(18) 0.0445(17) 0.0417(16) -0.0036(13) 0.0158(14) 0.0130(14)
N46 0.139(4) 0.0505(18) 0.137(4) 0.048(2) 0.117(3) 0.054(2)
O46 0.0725(16) 0.0722(17) 0.0702(16) 0.0446(13) 0.0507(14) 0.0500(14)

_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 O41 2.0496(16) . ?
Zn1 N11 2.0839(17) . ?
Zn1 N13 2.0973(18) . ?
Zn1 O4 2.1409(17) . ?
Zn1 O3 2.1791(17) . ?
N1 O2 1.232(3) . ?
N1 O1 1.263(3) . ?
N1 O3 1.267(3) . ?
N4 O6 1.237(3) . ?
N4 O5 1.252(3) . ?
N4 O4 1.279(3) . ?
C1 N11 1.341(3) . ?
C1 C2 1.388(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.386(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(3) . ?
C3 N12 1.443(2) . ?
C4 C5 1.391(3) . ?
C4 H4 0.9500 . ?
C5 N11 1.349(3) . ?
C5 H5 0.9500 . ?
C6 O11 1.213(3) . ?
C6 N12 1.402(3) . ?
C6 C9 1.487(3) . ?
C7 O12 1.211(3) . ?
C7 N12 1.408(3) . ?
C7 C11 1.486(3) . ?
C8 C9 1.378(3) . ?
C8 C12 1.410(3) 3_757 ?
C8 H8 0.9500 . ?
C9 C10 1.412(3) . ?
C10 C11 1.413(3) . ?
C10 C10 1.418(4) 3_757 ?
C11 C12 1.380(3) . ?
C12 C8 1.410(3) 3_757 ?
C12 H12 0.9500 . ?
C13 N13 1.331(3) . ?
C13 C14 1.383(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.371(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.371(3) . ?
C15 N14 1.443(3) . ?
C16 C17 1.387(3) . ?
C16 H16 0.9500 . ?
C17 N13 1.339(3) . ?
C17 H17 0.9500 . ?
C18 O13 1.213(3) . ?
C18 N14 1.399(3) . ?
C18 C19 1.484(3) . ?
C19 C45 1.380(3) 3_565 ?
C19 C20 1.415(3) . ?
C20 C21 1.413(3) . ?
C20 C20 1.414(4) 3_565 ?
C21 C23 1.381(3) . ?
C21 C22 1.480(3) . ?
C22 O14 1.211(3) . ?
C22 N14 1.406(3) . ?
C23 C45 1.407(3) . ?
C23 H23 0.9500 . ?
C41 O41 1.258(3) . ?
C41 N41 1.330(3) . ?
C41 C42 1.495(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 N41 1.462(3) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 N41 1.455(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C19 1.380(3) 3_565 ?
C45 H45 0.9500 . ?
C46 N46 1.069(7) . ?
C46 O46 1.214(4) . ?
C46 C47 1.690(9) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 N46 1.447(4) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 N46 1.775(6) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O41 Zn1 N11 110.14(7) . . ?
O41 Zn1 N13 97.61(7) . . ?
N11 Zn1 N13 151.99(7) . . ?
O41 Zn1 O4 79.26(6) . . ?
N11 Zn1 O4 91.17(7) . . ?
N13 Zn1 O4 90.32(7) . . ?
O41 Zn1 O3 87.47(6) . . ?
N11 Zn1 O3 94.09(7) . . ?
N13 Zn1 O3 90.75(7) . . ?
O4 Zn1 O3 166.71(6) . . ?
O2 N1 O1 121.7(2) . . ?
O2 N1 O3 120.9(2) . . ?
O1 N1 O3 117.39(19) . . ?
N1 O3 Zn1 103.47(14) . . ?
O6 N4 O5 122.6(2) . . ?
O6 N4 O4 119.2(2) . . ?
O5 N4 O4 118.21(19) . . ?
N4 O4 Zn1 108.34(13) . . ?
N11 C1 C2 123.2(2) . . ?
N11 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C1 C2 C3 118.1(2) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 H2 121.0 . . ?
C2 C3 C4 119.96(18) . . ?
C2 C3 N12 120.01(19) . . ?
C4 C3 N12 119.97(19) . . ?
C3 C4 C5 117.9(2) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 H4 121.0 . . ?
N11 C5 C4 123.0(2) . . ?
N11 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
O11 C6 N12 120.78(19) . . ?
O11 C6 C9 122.8(2) . . ?
N12 C6 C9 116.43(18) . . ?
O12 C7 N12 120.92(18) . . ?
O12 C7 C11 122.50(19) . . ?
N12 C7 C11 116.57(18) . . ?
C9 C8 C12 120.1(2) . 3_757 ?
C9 C8 H8 119.9 . . ?
C12 C8 H8 119.9 3_757 . ?
C8 C9 C10 120.46(18) . . ?
C8 C9 C6 119.50(19) . . ?
C10 C9 C6 120.04(18) . . ?
C9 C10 C11 121.45(17) . . ?
C9 C10 C10 119.5(2) . 3_757 ?
C11 C10 C10 119.0(2) . 3_757 ?
C12 C11 C10 120.50(18) . . ?
C12 C11 C7 119.66(19) . . ?
C10 C11 C7 119.84(18) . . ?
C11 C12 C8 120.33(19) . 3_757 ?
C11 C12 H12 119.8 . . ?
C8 C12 H12 119.8 3_757 . ?
N13 C13 C14 123.6(2) . . ?
N13 C13 H13 118.2 . . ?
C14 C13 H13 118.2 . . ?
C15 C14 C13 118.3(2) . . ?
C15 C14 H14 120.8 . . ?
C13 C14 H14 120.8 . . ?
C16 C15 C14 119.7(2) . . ?
C16 C15 N14 121.0(2) . . ?
C14 C15 N14 119.3(2) . . ?
C15 C16 C17 118.0(2) . . ?
C15 C16 H16 121.0 . . ?
C17 C16 H16 121.0 . . ?
N13 C17 C16 123.4(2) . . ?
N13 C17 H17 118.3 . . ?
C16 C17 H17 118.3 . . ?
O13 C18 N14 120.4(2) . . ?
O13 C18 C19 123.4(2) . . ?
N14 C18 C19 116.18(19) . . ?
C45 C19 C20 120.84(19) 3_565 . ?
C45 C19 C18 119.5(2) 3_565 . ?
C20 C19 C18 119.64(19) . . ?
C21 C20 C19 121.91(18) . . ?
C21 C20 C20 118.9(2) . 3_565 ?
C19 C20 C20 119.2(2) . 3_565 ?
C23 C21 C20 121.08(19) . . ?
C23 C21 C22 119.36(19) . . ?
C20 C21 C22 119.56(19) . . ?
O14 C22 N14 120.19(19) . . ?
O14 C22 C21 123.4(2) . . ?
N14 C22 C21 116.37(19) . . ?
C21 C23 C45 120.0(2) . . ?
C21 C23 H23 120.0 . . ?
C45 C23 H23 120.0 . . ?
C1 N11 C5 117.84(17) . . ?
C1 N11 Zn1 120.45(14) . . ?
C5 N11 Zn1 121.68(14) . . ?
C6 N12 C7 125.59(17) . . ?
C6 N12 C3 117.64(17) . . ?
C7 N12 C3 116.67(17) . . ?
C13 N13 C17 116.9(2) . . ?
C13 N13 Zn1 114.79(15) . . ?
C17 N13 Zn1 128.28(15) . . ?
C18 N14 C22 126.15(18) . . ?
C18 N14 C15 117.07(18) . . ?
C22 N14 C15 116.12(18) . . ?
O41 C41 N41 120.0(2) . . ?
O41 C41 C42 120.7(2) . . ?
N41 C41 C42 119.3(2) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N41 C43 H43A 109.5 . . ?
N41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N41 C44 H44A 109.5 . . ?
N41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 N41 C44 120.4(2) . . ?
C41 N41 C43 123.7(2) . . ?
C44 N41 C43 115.8(2) . . ?
C41 O41 Zn1 137.97(15) . . ?
C19 C45 C23 120.0(2) 3_565 . ?
C19 C45 H45 120.0 3_565 . ?
C23 C45 H45 120.0 . . ?
N46 C46 O46 143.7(10) . . ?
N46 C46 C47 98.4(5) . . ?
O46 C46 C47 118.0(7) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N46 C48 H48A 109.5 . . ?
N46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
N46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N46 C49 H49A 109.5 . . ?
N46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
N46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C46 N46 C48 148.3(7) . . ?
C46 N46 C49 102.8(6) . . ?
C48 N46 C49 108.5(3) . . ?

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
O2 N1 O3 Zn1 174.61(17) . . . . ?
O1 N1 O3 Zn1 -5.6(2) . . . . ?
O41 Zn1 O3 N1 -171.88(13) . . . . ?
N11 Zn1 O3 N1 78.10(13) . . . . ?
N13 Zn1 O3 N1 -74.29(13) . . . . ?
O4 Zn1 O3 N1 -168.9(2) . . . . ?
O6 N4 O4 Zn1 -178.64(16) . . . . ?
O5 N4 O4 Zn1 1.3(2) . . . . ?
O41 Zn1 O4 N4 171.99(14) . . . . ?
N11 Zn1 O4 N4 -77.72(14) . . . . ?
N13 Zn1 O4 N4 74.30(14) . . . . ?
O3 Zn1 O4 N4 168.9(2) . . . . ?
N11 C1 C2 C3 0.5(3) . . . . ?
C1 C2 C3 C4 -2.2(3) . . . . ?
C1 C2 C3 N12 175.12(19) . . . . ?
C2 C3 C4 C5 1.9(3) . . . . ?
N12 C3 C4 C5 -175.46(19) . . . . ?
C3 C4 C5 N11 0.2(3) . . . . ?
C12 C8 C9 C10 0.8(3) 3_757 . . . ?
C12 C8 C9 C6 -178.6(2) 3_757 . . . ?
O11 C6 C9 C8 3.0(4) . . . . ?
N12 C6 C9 C8 -177.4(2) . . . . ?
O11 C6 C9 C10 -176.4(2) . . . . ?
N12 C6 C9 C10 3.2(3) . . . . ?
C8 C9 C10 C11 179.1(2) . . . . ?
C6 C9 C10 C11 -1.5(3) . . . . ?
C8 C9 C10 C10 -0.8(4) . . . 3_757 ?
C6 C9 C10 C10 178.6(2) . . . 3_757 ?
C9 C10 C11 C12 179.1(2) . . . . ?
C10 C10 C11 C12 -0.9(4) 3_757 . . . ?
C9 C10 C11 C7 -0.3(3) . . . . ?
C10 C10 C11 C7 179.6(2) 3_757 . . . ?
O12 C7 C11 C12 2.0(3) . . . . ?
N12 C7 C11 C12 -179.14(19) . . . . ?
O12 C7 C11 C10 -178.5(2) . . . . ?
N12 C7 C11 C10 0.3(3) . . . . ?
C10 C11 C12 C8 0.9(3) . . . 3_757 ?
C7 C11 C12 C8 -179.6(2) . . . 3_757 ?
N13 C13 C14 C15 0.1(5) . . . . ?
C13 C14 C15 C16 -0.3(4) . . . . ?
C13 C14 C15 N14 177.6(2) . . . . ?
C14 C15 C16 C17 0.6(4) . . . . ?
N14 C15 C16 C17 -177.2(3) . . . . ?
C15 C16 C17 N13 -0.7(5) . . . . ?
O13 C18 C19 C45 3.0(4) . . . 3_565 ?
N14 C18 C19 C45 -176.9(2) . . . 3_565 ?
O13 C18 C19 C20 -176.1(2) . . . . ?
N14 C18 C19 C20 3.9(3) . . . . ?
C45 C19 C20 C21 179.7(2) 3_565 . . . ?
C18 C19 C20 C21 -1.1(3) . . . . ?
C45 C19 C20 C20 -0.9(4) 3_565 . . 3_565 ?
C18 C19 C20 C20 178.3(2) . . . 3_565 ?
C19 C20 C21 C23 179.1(2) . . . . ?
C20 C20 C21 C23 -0.3(4) 3_565 . . . ?
C19 C20 C21 C22 -0.5(3) . . . . ?
C20 C20 C21 C22 -179.9(2) 3_565 . . . ?
C23 C21 C22 O14 -1.8(3) . . . . ?
C20 C21 C22 O14 177.8(2) . . . . ?
C23 C21 C22 N14 179.6(2) . . . . ?
C20 C21 C22 N14 -0.8(3) . . . . ?
C20 C21 C23 C45 1.0(3) . . . . ?
C22 C21 C23 C45 -179.5(2) . . . . ?
C2 C1 N11 C5 1.6(3) . . . . ?
C2 C1 N11 Zn1 -176.46(17) . . . . ?
C4 C5 N11 C1 -1.9(3) . . . . ?
C4 C5 N11 Zn1 176.07(16) . . . . ?
O41 Zn1 N11 C1 -4.76(18) . . . . ?
N13 Zn1 N11 C1 -176.62(16) . . . . ?
O4 Zn1 N11 C1 -83.75(17) . . . . ?
O3 Zn1 N11 C1 84.03(17) . . . . ?
O41 Zn1 N11 C5 177.28(16) . . . . ?
N13 Zn1 N11 C5 5.4(3) . . . . ?
O4 Zn1 N11 C5 98.30(17) . . . . ?
O3 Zn1 N11 C5 -93.92(17) . . . . ?
O11 C6 N12 C7 176.3(2) . . . . ?
C9 C6 N12 C7 -3.4(3) . . . . ?
O11 C6 N12 C3 0.0(3) . . . . ?
C9 C6 N12 C3 -179.62(18) . . . . ?
O12 C7 N12 C6 -179.5(2) . . . . ?
C11 C7 N12 C6 1.7(3) . . . . ?
O12 C7 N12 C3 -3.2(3) . . . . ?
C11 C7 N12 C3 177.93(18) . . . . ?
C2 C3 N12 C6 116.7(2) . . . . ?
C4 C3 N12 C6 -65.9(3) . . . . ?
C2 C3 N12 C7 -59.8(3) . . . . ?
C4 C3 N12 C7 117.5(2) . . . . ?
C14 C13 N13 C17 -0.2(4) . . . . ?
C14 C13 N13 Zn1 178.7(2) . . . . ?
C16 C17 N13 C13 0.5(4) . . . . ?
C16 C17 N13 Zn1 -178.2(2) . . . . ?
O41 Zn1 N13 C13 -23.1(2) . . . . ?
N11 Zn1 N13 C13 149.22(19) . . . . ?
O4 Zn1 N13 C13 56.14(19) . . . . ?
O3 Zn1 N13 C13 -110.61(19) . . . . ?
O41 Zn1 N13 C17 155.7(2) . . . . ?
N11 Zn1 N13 C17 -32.0(3) . . . . ?
O4 Zn1 N13 C17 -125.1(2) . . . . ?
O3 Zn1 N13 C17 68.2(2) . . . . ?
O13 C18 N14 C22 174.4(2) . . . . ?
C19 C18 N14 C22 -5.6(3) . . . . ?
O13 C18 N14 C15 4.1(3) . . . . ?
C19 C18 N14 C15 -175.91(19) . . . . ?
O14 C22 N14 C18 -174.5(2) . . . . ?
C21 C22 N14 C18 4.1(3) . . . . ?
O14 C22 N14 C15 -4.1(3) . . . . ?
C21 C22 N14 C15 174.49(18) . . . . ?
C16 C15 N14 C18 -108.4(3) . . . . ?
C14 C15 N14 C18 73.8(3) . . . . ?
C16 C15 N14 C22 80.3(3) . . . . ?
C14 C15 N14 C22 -97.5(3) . . . . ?
O41 C41 N41 C44 4.4(3) . . . . ?
C42 C41 N41 C44 -174.6(2) . . . . ?
O41 C41 N41 C43 179.4(2) . . . . ?
C42 C41 N41 C43 0.4(3) . . . . ?
N41 C41 O41 Zn1 139.75(19) . . . . ?
C42 C41 O41 Zn1 -41.3(3) . . . . ?
N11 Zn1 O41 C41 87.2(2) . . . . ?
N13 Zn1 O41 C41 -96.7(2) . . . . ?
O4 Zn1 O41 C41 174.4(2) . . . . ?
O3 Zn1 O41 C41 -6.3(2) . . . . ?
C21 C23 C45 C19 -0.7(3) . . . 3_565 ?
O46 C46 N46 C48 -175.5(5) . . . . ?
C47 C46 N46 C48 5.6(8) . . . . ?
O46 C46 N46 C49 -4.7(7) . . . . ?
C47 C46 N46 C49 176.4(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        28.43
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         1.691
_refine_diff_density_min         -1.806
_refine_diff_density_rms         0.077


_database_code_depnum_ccdc_archive 'CCDC 929886'