# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

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#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  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.
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#  fide research purposes only. It may contain copyright material
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data_c:\gift\struct~1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H23 N3 O5 Zn'
_chemical_formula_weight         534.85

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           tetragonal
_symmetry_space_group_name_H-M   p43212

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+1/2, x+1/2, z+3/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+1/4'
'x+1/2, -y+1/2, -z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   11.5361(3)
_cell_length_b                   11.5361(3)
_cell_length_c                   37.3168(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4966.2(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2208
_exptl_absorpt_coefficient_mu    1.032
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7824
_exptl_absorpt_correction_T_max  0.8124
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24798
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_theta_min         1.85
_diffrn_reflns_theta_max         27.89
_reflns_number_total             5934
_reflns_number_gt                5045
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0481P)²+2.1364P] 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   0.00
_refine_ls_number_reflns         5934
_refine_ls_number_parameters     375
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.1029
_refine_ls_wR_factor_gt          0.0982
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.33539(3) 0.22051(3) 0.081923(9) 0.03388(10) Uani 1 1 d . . .
O14A O 0.53171(19) 0.2205(2) 0.07869(6) 0.0477(6) Uani 1 1 d . . .
O14B O 0.3386(2) 1.0136(2) 0.08305(6) 0.0482(6) Uani 1 1 d . . .
O15B O 0.2979(2) 1.13240(18) 0.12742(6) 0.0437(5) Uani 1 1 d . . .
N1B N 0.3257(2) 0.3846(2) 0.10698(7) 0.0342(6) Uani 1 1 d . . .
C8A C 0.7316(2) 0.2631(3) 0.03651(7) 0.0310(6) Uani 1 1 d . . .
H8A H 0.7416 0.2202 0.0580 0.037 Uiso 1 1 calc R . .
C7A C 0.8295(3) 0.2980(3) 0.01718(7) 0.0324(6) Uani 1 1 d . . .
O15A O 0.41773(18) 0.2709(2) 0.03482(6) 0.0448(6) Uani 1 1 d . . .
C7B C 0.2733(4) 0.7238(3) 0.14943(8) 0.0474(8) Uani 1 1 d . . .
C12B C 0.3010(3) 0.8184(3) 0.12756(8) 0.0402(8) Uani 1 1 d . . .
H12B H 0.3333 0.8053 0.1045 0.048 Uiso 1 1 calc R . .
C4B C 0.2931(3) 0.6048(3) 0.13632(8) 0.0409(8) Uani 1 1 d . . .
C11B C 0.2818(3) 0.9311(3) 0.13915(8) 0.0402(7) Uani 1 1 d . . .
C13A C 0.5179(3) 0.2565(3) 0.04776(8) 0.0347(7) Uani 1 1 d . . .
C5B C 0.2137(4) 0.5159(3) 0.14199(8) 0.0437(8) Uani 1 1 d . . .
H5B H 0.1469 0.5290 0.1563 0.052 Uiso 1 1 calc R . .
C13B C 0.3096(3) 1.0308(3) 0.11466(9) 0.0394(8) Uani 1 1 d . . .
C10A C 0.6046(3) 0.3527(3) -0.00647(8) 0.0418(8) Uani 1 1 d . . .
H10A H 0.5288 0.3709 -0.0147 0.050 Uiso 1 1 calc R . .
C2B C 0.4051(3) 0.4674(3) 0.10238(9) 0.0416(8) Uani 1 1 d . . .
H2B H 0.4729 0.4503 0.0889 0.050 Uiso 1 1 calc R . .
C10B C 0.2354(4) 0.9499(3) 0.17305(10) 0.0567(10) Uani 1 1 d . . .
H10B H 0.2238 1.0268 0.1814 0.068 Uiso 1 1 calc R . .
C6B C 0.2326(3) 0.4084(3) 0.12662(8) 0.0392(7) Uani 1 1 d . . .
H6B H 0.1766 0.3492 0.1303 0.047 Uiso 1 1 calc R . .
C12A C 0.8124(3) 0.3614(3) -0.01418(8) 0.0447(8) Uani 1 1 d . . .
H12A H 0.8774 0.3863 -0.0278 0.054 Uiso 1 1 calc R . .
C3B C 0.3919(3) 0.5777(3) 0.11662(9) 0.0466(8) Uani 1 1 d . . .
H3B H 0.4502 0.6346 0.1129 0.056 Uiso 1 1 calc R . .
C8B C 0.2238(5) 0.7451(3) 0.18294(9) 0.0643(12) Uani 1 1 d . . .
H8B H 0.2022 0.6819 0.1978 0.077 Uiso 1 1 calc R . .
C11A C 0.7021(3) 0.3883(4) -0.02571(8) 0.0511(9) Uani 1 1 d . . .
H11A H 0.6922 0.4318 -0.0471 0.061 Uiso 1 1 calc R . .
C9B C 0.2061(5) 0.8567(3) 0.19456(10) 0.0708(14) Uani 1 1 d . . .
H9B H 0.1735 0.8701 0.2176 0.085 Uiso 1 1 calc R . .
N3C N 0.7425(6) 0.0407(4) -0.03573(14) 0.1047(19) Uani 1 1 d . . .
C4C C 0.6557(8) 0.0739(6) -0.06068(19) 0.137(3) Uani 1 1 d . . .
H4C1 H 0.6849 0.0632 -0.0851 0.205 Uiso 1 1 calc R . .
H4C2 H 0.6357 0.1556 -0.0570 0.205 Uiso 1 1 calc R . .
H4C3 H 0.5865 0.0259 -0.0572 0.205 Uiso 1 1 calc R . .
C2C C 0.7159(9) -0.0060(6) -0.0041(2) 0.119(3) Uani 1 1 d . . .
C5C C 0.8649(8) 0.0606(7) -0.04623(18) 0.142(3) Uani 1 1 d . . .
H5C1 H 0.9163 0.0227 -0.0289 0.214 Uiso 1 1 calc R . .
H5C2 H 0.8808 0.1440 -0.0466 0.214 Uiso 1 1 calc R . .
H5C3 H 0.8785 0.0282 -0.0701 0.214 Uiso 1 1 calc R . .
O1C1 O 0.6251(6) -0.0289(7) 0.0096(2) 0.087(2) Uani 0.50 1 d P . .
O1C2 O 0.7930(11) -0.0297(8) 0.0118(3) 0.129(4) Uani 0.50 1 d P . .
N1A N 1.1699(2) 0.2311(2) 0.05904(6) 0.0351(6) Uani 1 1 d . . .
C9A C 0.6208(3) 0.2896(3) 0.02514(7) 0.0320(6) Uani 1 1 d . . .
C4A C 0.9478(2) 0.2720(3) 0.03084(7) 0.0314(6) Uani 1 1 d . . .
C2A C 1.0808(13) 0.1608(10) 0.0662(3) 0.041(3) Uani 0.50 1 d P A 2
H2A H 1.0937 0.0958 0.0813 0.049 Uiso 0.50 1 calc PR A 2
C6A1 C 1.1464(8) 0.3244(8) 0.0383(2) 0.0386(19) Uani 0.50 1 d P A 2
H6A1 H 1.2072 0.3781 0.0339 0.046 Uiso 0.50 1 calc PR A 2
C3A C 0.9699(8) 0.1784(7) 0.0526(2) 0.0318(19) Uani 0.50 1 d P A 2
H3A H 0.9094 0.1257 0.0584 0.038 Uiso 0.50 1 calc PR A 2
C5A1 C 1.0407(7) 0.3460(7) 0.0232(2) 0.0344(17) Uani 0.50 1 d P A 2
H5A1 H 1.0302 0.4106 0.0078 0.041 Uiso 0.50 1 calc PR A 2
C5A C 1.0463(7) 0.2972(9) 0.01156(19) 0.0399(19) Uani 0.50 1 d P A 1
H5A H 1.0403 0.3280 -0.0120 0.048 Uiso 0.50 1 calc PR A 1
C6A C 1.1540(8) 0.2776(9) 0.0267(2) 0.045(2) Uani 0.50 1 d P A 1
H6A H 1.2206 0.2986 0.0132 0.054 Uiso 0.50 1 calc PR A 1
C2A1 C 1.0743(11) 0.2002(11) 0.0770(3) 0.049(3) Uani 0.50 1 d P A 1
H2A1 H 1.0829 0.1618 0.0993 0.059 Uiso 0.50 1 calc PR A 1
C3A1 C 0.9645(9) 0.2214(11) 0.0644(2) 0.056(4) Uani 0.494(12) 1 d P A 1
H3A1 H 0.8993 0.2016 0.0787 0.067 Uiso 0.50 1 calc PR A 1


_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 O15B 2.026(2) 1_545 ?
Zn1 O15A 2.081(2) . ?
Zn1 N1A 2.095(2) 1_455 ?
Zn1 N1B 2.115(3) . ?
Zn1 O14A 2.268(2) . ?
Zn1 O14B 2.387(2) 1_545 ?
Zn1 C13A 2.496(3) . ?
Zn1 C13B 2.524(3) 1_545 ?
O14A C13A 1.237(4) . ?
O14B C13B 1.242(4) . ?
O14B Zn1 2.387(2) 1_565 ?
O15B C13B 1.272(4) . ?
O15B Zn1 2.026(2) 1_565 ?
N1B C6B 1.329(4) . ?
N1B C2B 1.335(4) . ?
C8A C9A 1.381(4) . ?
C8A C7A 1.400(4) . ?
C7A C12A 1.394(4) . ?
C7A C4A 1.487(4) . ?
O15A C13A 1.263(4) . ?
C7B C8B 1.397(5) . ?
C7B C12B 1.399(4) . ?
C7B C4B 1.475(5) . ?
C12B C11B 1.388(4) . ?
C4B C5B 1.391(5) . ?
C4B C3B 1.392(5) . ?
C11B C10B 1.391(5) . ?
C11B C13B 1.504(4) . ?
C13A C9A 1.506(4) . ?
C5B C6B 1.383(5) . ?
C13B Zn1 2.524(3) 1_565 ?
C10A C11A 1.396(5) . ?
C10A C9A 1.399(4) . ?
C2B C3B 1.387(5) . ?
C10B C9B 1.383(5) . ?
C12A C11A 1.379(5) . ?
C8B C9B 1.374(5) . ?
N3C C2C 1.333(10) . ?
N3C C4C 1.420(8) . ?
N3C C5C 1.484(10) . ?
C2C O1C2 1.103(12) . ?
C2C O1C1 1.197(10) . ?
N1A C2A1 1.338(13) . ?
N1A C6A 1.334(9) . ?
N1A C2A 1.337(14) . ?
N1A C6A1 1.354(10) . ?
N1A Zn1 2.095(2) 1_655 ?
C4A C3A 1.375(10) . ?
C4A C5A 1.376(8) . ?
C4A C3A1 1.396(10) . ?
C4A C5A1 1.400(9) . ?
C2A C3A 1.391(17) . ?
C6A1 C5A1 1.366(12) . ?
C5A C6A 1.383(12) . ?
C2A1 C3A1 1.373(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
O15B Zn1 O15A 161.05(10) 1_545 . ?
O15B Zn1 N1A 100.13(10) 1_545 1_455 ?
O15A Zn1 N1A 93.18(9) . 1_455 ?
O15B Zn1 N1B 93.86(9) 1_545 . ?
O15A Zn1 N1B 98.48(10) . . ?
N1A Zn1 N1B 94.58(11) 1_455 . ?
O15B Zn1 O14A 104.95(9) 1_545 . ?
O15A Zn1 O14A 59.95(8) . . ?
N1A Zn1 O14A 152.67(9) 1_455 . ?
N1B Zn1 O14A 94.38(10) . . ?
O15B Zn1 O14B 59.14(8) 1_545 1_545 ?
O15A Zn1 O14B 106.68(9) . 1_545 ?
N1A Zn1 O14B 94.57(10) 1_455 1_545 ?
N1B Zn1 O14B 152.65(9) . 1_545 ?
O14A Zn1 O14B 89.15(10) . 1_545 ?
O15B Zn1 C13A 133.78(10) 1_545 . ?
O15A Zn1 C13A 30.35(9) . . ?
N1A Zn1 C13A 123.42(10) 1_455 . ?
N1B Zn1 C13A 96.98(10) . . ?
O14A Zn1 C13A 29.61(9) . . ?
O14B Zn1 C13A 99.33(10) 1_545 . ?
O15B Zn1 C13B 30.00(10) 1_545 1_545 ?
O15A Zn1 C13B 134.82(11) . 1_545 ?
N1A Zn1 C13B 98.08(11) 1_455 1_545 ?
N1B Zn1 C13B 123.79(10) . 1_545 ?
O14A Zn1 C13B 98.23(10) . 1_545 ?
O14B Zn1 C13B 29.13(9) 1_545 1_545 ?
C13A Zn1 C13B 119.39(11) . 1_545 ?
C13A O14A Zn1 85.47(18) . . ?
C13B O14B Zn1 81.55(19) . 1_565 ?
C13B O15B Zn1 97.23(19) . 1_565 ?
C6B N1B C2B 118.5(3) . . ?
C6B N1B Zn1 118.1(2) . . ?
C2B N1B Zn1 123.2(2) . . ?
C9A C8A C7A 121.7(3) . . ?
C12A C7A C8A 118.0(3) . . ?
C12A C7A C4A 121.6(3) . . ?
C8A C7A C4A 120.4(2) . . ?
C13A O15A Zn1 93.33(19) . . ?
C8B C7B C12B 118.6(3) . . ?
C8B C7B C4B 121.6(3) . . ?
C12B C7B C4B 119.8(3) . . ?
C11B C12B C7B 120.8(3) . . ?
C5B C4B C3B 117.0(3) . . ?
C5B C4B C7B 122.2(3) . . ?
C3B C4B C7B 120.7(3) . . ?
C10B C11B C12B 119.4(3) . . ?
C10B C11B C13B 121.0(3) . . ?
C12B C11B C13B 119.5(3) . . ?
O14A C13A O15A 121.2(3) . . ?
O14A C13A C9A 120.4(3) . . ?
O15A C13A C9A 118.3(3) . . ?
O14A C13A Zn1 64.93(17) . . ?
O15A C13A Zn1 56.32(16) . . ?
C9A C13A Zn1 173.4(2) . . ?
C6B C5B C4B 119.6(3) . . ?
O14B C13B O15B 122.1(3) . . ?
O14B C13B C11B 120.8(3) . . ?
O15B C13B C11B 117.0(3) . . ?
O14B C13B Zn1 69.32(17) . 1_565 ?
O15B C13B Zn1 52.77(15) . 1_565 ?
C11B C13B Zn1 169.3(2) . 1_565 ?
C11A C10A C9A 118.6(3) . . ?
N1B C2B C3B 122.1(3) . . ?
C9B C10B C11B 120.0(3) . . ?
N1B C6B C5B 122.8(3) . . ?
C11A C12A C7A 120.7(3) . . ?
C2B C3B C4B 119.9(3) . . ?
C9B C8B C7B 120.6(3) . . ?
C12A C11A C10A 121.1(3) . . ?
C8B C9B C10B 120.6(3) . . ?
C2C N3C C4C 121.9(8) . . ?
C2C N3C C5C 121.0(7) . . ?
C4C N3C C5C 117.2(6) . . ?
O1C2 C2C O1C1 114.8(11) . . ?
O1C2 C2C N3C 113.1(12) . . ?
O1C1 C2C N3C 132.1(9) . . ?
C2A1 N1A C6A 116.5(7) . . ?
C2A1 N1A C2A 26.4(6) . . ?
C6A N1A C2A 108.6(7) . . ?
C2A1 N1A C6A1 109.5(7) . . ?
C6A N1A C6A1 30.0(4) . . ?
C2A N1A C6A1 116.3(7) . . ?
C2A1 N1A Zn1 122.1(6) . 1_655 ?
C6A N1A Zn1 121.2(4) . 1_655 ?
C2A N1A Zn1 125.8(6) . 1_655 ?
C6A1 N1A Zn1 117.5(4) . 1_655 ?
C8A C9A C10A 119.9(3) . . ?
C8A C9A C13A 120.1(3) . . ?
C10A C9A C13A 120.0(3) . . ?
C3A C4A C5A 108.8(6) . . ?
C3A C4A C3A1 27.8(5) . . ?
C5A C4A C3A1 116.4(6) . . ?
C3A C4A C5A1 117.2(6) . . ?
C5A C4A C5A1 29.8(4) . . ?
C3A1 C4A C5A1 109.4(6) . . ?
C3A C4A C7A 122.1(4) . . ?
C5A C4A C7A 122.4(4) . . ?
C3A1 C4A C7A 121.3(5) . . ?
C5A1 C4A C7A 120.6(4) . . ?
N1A C2A C3A 123.1(11) . . ?
N1A C6A1 C5A1 124.0(8) . . ?
C4A C3A C2A 120.0(9) . . ?
C6A1 C5A1 C4A 119.3(7) . . ?
C4A C5A C6A 119.6(6) . . ?
N1A C6A C5A 124.0(7) . . ?
N1A C2A1 C3A1 122.9(10) . . ?
C2A1 C3A1 C4A 120.5(9) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.89
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.052
_database_code_depnum_ccdc_archive 'CCDC 980941'
#######################################################################
#
#                 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_c:\gift\struct~1d

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H16 N2 O4 Zn'
_chemical_formula_weight         461.76

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           tetragonal
_symmetry_space_group_name_H-M   P43212

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+1/2, x+1/2, z+3/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+1/4'
'x+1/2, -y+1/2, -z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   11.5806(3)
_cell_length_b                   11.5806(3)
_cell_length_c                   34.904(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4681.0(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1888
_exptl_absorpt_coefficient_mu    1.079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7520
_exptl_absorpt_correction_T_max  0.7894
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            43511
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         1.85
_diffrn_reflns_theta_max         28.39
_reflns_number_total             5871
_reflns_number_gt                5200
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)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   0.541(14)
_refine_ls_number_reflns         5871
_refine_ls_number_parameters     274
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.1340
_refine_ls_wR_factor_gt          0.1283
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.004

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 0.63108(3) 0.76189(3) 0.083711(9) 0.02803(11) Uani 1 1 d . . .
O14B O 0.6162(3) 0.96762(19) 0.08490(6) 0.0465(6) Uani 1 1 d . . .
O15A O 0.54334(17) 0.7520(2) 0.03345(6) 0.0352(5) Uani 1 1 d . . .
O14A O 0.42671(18) 0.7598(2) 0.08302(6) 0.0359(5) Uani 1 1 d . . .
N1B N 0.6435(2) 1.5940(2) 0.10419(7) 0.0320(5) Uani 1 1 d . . .
C7A C 0.1355(2) 0.7807(3) 0.01157(8) 0.0350(7) Uani 1 1 d . . .
O15B O 0.6473(2) 0.84995(17) 0.13318(6) 0.0375(5) Uani 1 1 d . . .
C11A C 0.3419(3) 0.7737(3) 0.02084(9) 0.0348(7) Uani 1 1 d . . .
C13A C 0.4430(2) 0.7610(3) 0.04764(8) 0.0302(6) Uani 1 1 d . . .
C12A C 0.2311(2) 0.7730(3) 0.03560(8) 0.0281(5) Uani 1 1 d . . .
H12A H 0.2200 0.7672 0.0625 0.034 Uiso 1 1 calc R . .
C13B C 0.6370(3) 0.9505(3) 0.11962(9) 0.0372(7) Uani 1 1 d . . .
C4A C 0.0184(2) 0.7763(3) 0.02865(8) 0.0320(6) Uani 1 1 d . . .
C7B C 0.6693(6) 1.2578(3) 0.15400(12) 0.0736(16) Uani 1 1 d . . .
C8B C 0.6444(4) 1.1619(3) 0.13152(10) 0.0522(10) Uani 1 1 d . . .
H8B H 0.6193 1.1729 0.1059 0.063 Uiso 1 1 calc R . .
C5A C -0.0676(3) 0.7026(3) 0.01462(9) 0.0355(7) Uani 1 1 d . . .
H5A H -0.0533 0.6550 -0.0070 0.043 Uiso 1 1 calc R . .
C4B C 0.6582(4) 1.3749(3) 0.13769(10) 0.0546(11) Uani 1 1 d . . .
C3A C -0.0102(3) 0.8446(3) 0.06030(8) 0.0358(7) Uani 1 1 d . . .
H3A H 0.0457 0.8954 0.0710 0.043 Uiso 1 1 calc R . .
C10A C 0.3594(3) 0.7861(5) -0.01873(10) 0.0588(12) Uani 1 1 d . . .
H10A H 0.4352 0.7896 -0.0291 0.071 Uiso 1 1 calc R . .
C9B C 0.6554(4) 1.0518(3) 0.14553(10) 0.0571(12) Uani 1 1 d . . .
C8A C 0.1529(3) 0.7899(5) -0.02795(10) 0.0620(13) Uani 1 1 d . . .
H8A H 0.0884 0.7937 -0.0447 0.074 Uiso 1 1 calc R . .
C6B C 0.7340(3) 1.5650(3) 0.12619(9) 0.0386(7) Uani 1 1 d . . .
H6B H 0.7937 1.6201 0.1302 0.046 Uiso 1 1 calc R . .
C2B C 0.5608(3) 1.5148(3) 0.09880(10) 0.0426(8) Uani 1 1 d . . .
H2B H 0.4959 1.5342 0.0834 0.051 Uiso 1 1 calc R . .
C9A C 0.2623(4) 0.7934(6) -0.04261(11) 0.0774(18) Uani 1 1 d . . .
H9A H 0.2728 0.8009 -0.0695 0.093 Uiso 1 1 calc R . .
C10B C 0.6880(7) 1.0346(4) 0.18350(13) 0.109(3) Uani 1 1 d . . .
H10B H 0.6920 0.9589 0.1939 0.131 Uiso 1 1 calc R . .
C11B C 0.7147(9) 1.1306(5) 0.20616(15) 0.141(4) Uani 1 1 d . . .
H11B H 0.7401 1.1200 0.2318 0.169 Uiso 1 1 calc R . .
C12B C 0.7044(8) 1.2390(4) 0.19155(14) 0.122(3) Uani 1 1 d . . .
H12B H 0.7216 1.3034 0.2074 0.146 Uiso 1 1 calc R . .
N1A N -0.1999(2) 0.7673(2) 0.06280(7) 0.0294(5) Uani 1 1 d . . .
C2A C -0.1183(3) 0.8385(3) 0.07596(8) 0.0338(6) Uani 1 1 d . . .
H2A H -0.1361 0.8869 0.0971 0.041 Uiso 1 1 calc R . .
C6A C -0.17271(19) 0.70017(16) 0.03262(6) 0.0326(6) Uani 1 1 d . . .
H6A H -0.2296 0.6482 0.0233 0.039 Uiso 1 1 calc R . .
C5B C 0.74341(19) 1.45701(16) 0.14334(6) 0.0518(10) Uani 1 1 d R . .
H5B H 0.8083 1.4397 0.1590 0.062 Uiso 1 1 d R . .
C3B C 0.56661(19) 1.40761(16) 0.11454(6) 0.0524(10) Uani 1 1 d R . .
H3B H 0.5065 1.3539 0.1096 0.063 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 O15B 2.014(2) . ?
Zn1 O15A 2.031(2) . ?
Zn1 N1B 2.076(2) 1_545 ?
Zn1 N1A 2.090(2) 1_655 ?
Zn1 O14A 2.367(2) . ?
Zn1 O14B 2.389(2) . ?
Zn1 C13A 2.515(3) . ?
Zn1 C13B 2.519(3) . ?
O14B C13B 1.251(4) . ?
O15A C13A 1.267(3) . ?
O14A C13A 1.249(3) . ?
N1B C2B 1.339(4) . ?
N1B C6B 1.343(4) . ?
N1B Zn1 2.076(2) 1_565 ?
C7A C12A 1.392(4) . ?
C7A C8A 1.398(5) . ?
C7A C4A 1.482(4) . ?
O15B C13B 1.263(4) . ?
C11A C12A 1.383(4) . ?
C11A C10A 1.404(4) . ?
C11A C13A 1.506(4) . ?
C13B C9B 1.496(4) . ?
C4A C3A 1.398(4) . ?
C4A C5A 1.400(4) . ?
C7B C12B 1.390(6) . ?
C7B C8B 1.389(5) . ?
C7B C4B 1.477(5) . ?
C8B C9B 1.372(5) . ?
C5A C6A 1.370(4) . ?
C4B C5B 1.384(5) . ?
C4B C3B 1.386(5) . ?
C3A C2A 1.368(4) . ?
C10A C9A 1.402(5) . ?
C9B C10B 1.392(6) . ?
C8A C9A 1.367(5) . ?
C6B C5B 1.391(4) . ?
C2B C3B 1.360(4) . ?
C10B C11B 1.399(7) . ?
C11B C12B 1.360(7) . ?
N1A C2A 1.336(4) . ?
N1A C6A 1.347(3) . ?
N1A Zn1 2.090(2) 1_455 ?

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
O15B Zn1 O15A 144.65(9) . . ?
O15B Zn1 N1B 99.93(9) . 1_545 ?
O15A Zn1 N1B 106.22(10) . 1_545 ?
O15B Zn1 N1A 101.36(10) . 1_655 ?
O15A Zn1 N1A 99.71(9) . 1_655 ?
N1B Zn1 N1A 94.81(10) 1_545 1_655 ?
O15B Zn1 O14A 96.14(9) . . ?
O15A Zn1 O14A 59.35(7) . . ?
N1B Zn1 O14A 93.60(9) 1_545 . ?
N1A Zn1 O14A 158.94(8) 1_655 . ?
O15B Zn1 O14B 59.12(8) . . ?
O15A Zn1 O14B 92.01(9) . . ?
N1B Zn1 O14B 158.86(9) 1_545 . ?
N1A Zn1 O14B 92.48(10) 1_655 . ?
O14A Zn1 O14B 86.48(9) . . ?
O15B Zn1 C13A 120.78(10) . . ?
O15A Zn1 C13A 30.01(8) . . ?
N1B Zn1 C13A 103.18(10) 1_545 . ?
N1A Zn1 C13A 129.50(9) 1_655 . ?
O14A Zn1 C13A 29.45(8) . . ?
O14B Zn1 C13A 87.17(10) . . ?
O15B Zn1 C13B 29.76(9) . . ?
O15A Zn1 C13B 119.48(10) . . ?
N1B Zn1 C13B 129.69(10) 1_545 . ?
N1A Zn1 C13B 97.02(11) 1_655 . ?
O14A Zn1 C13B 92.35(10) . . ?
O14B Zn1 C13B 29.38(9) . . ?
C13A Zn1 C13B 106.03(11) . . ?
C13B O14B Zn1 81.09(18) . . ?
C13A O15A Zn1 96.69(17) . . ?
C13A O14A Zn1 81.87(16) . . ?
C2B N1B C6B 117.9(3) . . ?
C2B N1B Zn1 122.9(2) . 1_565 ?
C6B N1B Zn1 119.0(2) . 1_565 ?
C12A C7A C8A 119.0(3) . . ?
C12A C7A C4A 118.9(3) . . ?
C8A C7A C4A 122.1(3) . . ?
C13B O15B Zn1 97.87(18) . . ?
C12A C11A C10A 120.1(3) . . ?
C12A C11A C13A 119.3(3) . . ?
C10A C11A C13A 120.6(3) . . ?
O14A C13A O15A 121.6(3) . . ?
O14A C13A C11A 119.8(3) . . ?
O15A C13A C11A 118.6(3) . . ?
O14A C13A Zn1 68.68(16) . . ?
O15A C13A Zn1 53.30(14) . . ?
C11A C13A Zn1 169.6(2) . . ?
C11A C12A C7A 120.9(3) . . ?
O14B C13B O15B 121.8(3) . . ?
O14B C13B C9B 119.2(3) . . ?
O15B C13B C9B 118.9(3) . . ?
O14B C13B Zn1 69.53(17) . . ?
O15B C13B Zn1 52.36(14) . . ?
C9B C13B Zn1 169.8(3) . . ?
C3A C4A C5A 116.9(3) . . ?
C3A C4A C7A 121.0(3) . . ?
C5A C4A C7A 122.1(3) . . ?
C12B C7B C8B 117.9(4) . . ?
C12B C7B C4B 122.2(4) . . ?
C8B C7B C4B 119.9(4) . . ?
C9B C8B C7B 121.5(3) . . ?
C6A C5A C4A 119.0(3) . . ?
C5B C4B C3B 116.2(3) . . ?
C5B C4B C7B 120.9(4) . . ?
C3B C4B C7B 122.8(4) . . ?
C2A C3A C4A 120.2(3) . . ?
C9A C10A C11A 118.4(3) . . ?
C8B C9B C10B 119.8(3) . . ?
C8B C9B C13B 120.0(3) . . ?
C10B C9B C13B 120.1(3) . . ?
C9A C8A C7A 120.3(3) . . ?
N1B C6B C5B 122.1(3) . . ?
N1B C2B C3B 122.3(3) . . ?
C8A C9A C10A 121.3(3) . . ?
C9B C10B C11B 119.0(4) . . ?
C12B C11B C10B 120.1(4) . . ?
C11B C12B C7B 121.6(4) . . ?
C2A N1A C6A 117.4(2) . . ?
C2A N1A Zn1 124.2(2) . 1_455 ?
C6A N1A Zn1 118.35(17) . 1_455 ?
N1A C2A C3A 122.9(3) . . ?
N1A C6A C5A 123.7(2) . . ?
C4B C5B C6B 120.1(3) . . ?
C2B C3B C4B 121.5(3) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        28.39
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.052
_database_code_depnum_ccdc_archive 'CCDC 980942'
#######################################################################
#
#                 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_C:\1prop

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H24 N2 O5 Zn'
_chemical_formula_weight         521.85

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'

_space_group_crystal_system      tetragonal
_symmetry_space_group_name_H-M   P43212
_space_group_IT_number           96

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+3/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+1/4'
'x+1/2, -y+1/2, -z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   11.6638(4)
_cell_length_b                   11.6638(4)
_cell_length_c                   36.790(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5005.0(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_F_000             2160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    1.021
_shelx_estimated_absorpt_T_min   0.822
_shelx_estimated_absorpt_T_max   0.879
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28248
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         1.832
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5524
_reflns_number_gt                4271
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.697
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1618P)²+9.4012P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0028(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 1427 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.978(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5524
_refine_ls_number_parameters     297
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1152
_refine_ls_R_factor_gt           0.0917
_refine_ls_wR_factor_ref         0.2739
_refine_ls_wR_factor_gt          0.2524
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.002

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.31586(12) 0.24203(9) 0.08289(3) 0.0579(4) Uani 1 1 d . . . . .
O1G O 0.986(7) 0.624(6) 0.000(2) 0.27(3) Uiso 0.4 1 d . . P . .
C3G C 1.029(7) 0.603(7) 0.041(2) 0.18(3) Uiso 0.4 1 d . . P . .
C5G C 1.015(9) 0.710(9) 0.066(3) 0.23(4) Uiso 0.4 1 d . . P . .
N1A N 1.1531(9) 0.2442(10) 0.0590(2) 0.073(3) Uani 1 1 d . . . . .
C2A C 1.0603(15) 0.2010(18) 0.0754(4) 0.115(7) Uani 1 1 d . . . . .
H2A H 1.0695 0.1633 0.0981 0.138 Uiso 1 1 calc R U . . .
C3A C 0.9520(14) 0.209(2) 0.0608(5) 0.144(10) Uani 1 1 d . . . . .
H3A H 0.8905 0.1702 0.0725 0.173 Uiso 1 1 calc R U . . .
C4A C 0.9303(12) 0.2697(14) 0.0303(3) 0.079(4) Uani 1 1 d . . . . .
C5A C 1.0238(12) 0.3197(16) 0.0137(3) 0.097(5) Uani 1 1 d . . . . .
H5A H 1.0150 0.3667 -0.0072 0.116 Uiso 1 1 calc R U . . .
C6A C 1.1322(12) 0.2985(16) 0.0287(4) 0.099(5) Uani 1 1 d . . . . .
H6A H 1.1966 0.3263 0.0156 0.118 Uiso 1 1 calc R U . . .
C7A C 0.8128(11) 0.2916(12) 0.0165(3) 0.073(3) Uani 1 1 d . . . . .
C8A C 0.7160(10) 0.2663(12) 0.0381(3) 0.069(3) Uani 1 1 d . . . . .
H8A H 0.7272 0.2351 0.0617 0.083 Uiso 1 1 calc R U . . .
C9A C 0.6056(11) 0.2855(11) 0.0259(3) 0.069(3) Uani 1 1 d . . . . .
C10A C 0.5895(14) 0.3314(19) -0.0090(3) 0.113(6) Uani 1 1 d . . . . .
H10A H 0.5150 0.3510 -0.0173 0.136 Uiso 1 1 calc R U . . .
C11A C 0.6828(17) 0.347(3) -0.0305(4) 0.166(12) Uani 1 1 d . . . . .
H11A H 0.6716 0.3727 -0.0548 0.199 Uiso 1 1 calc R U . . .
C12A C 0.7948(15) 0.327(3) -0.0184(4) 0.148(10) Uani 1 1 d . . . . .
H12A H 0.8579 0.3376 -0.0344 0.178 Uiso 1 1 calc R U . . .
C13A C 0.5087(13) 0.2629(12) 0.0509(3) 0.076(3) Uani 1 1 d . . . . .
O14A O 0.4102(8) 0.2715(9) 0.0388(2) 0.087(3) Uani 1 1 d . . . . .
O15A O 0.5266(8) 0.2475(8) 0.0840(2) 0.079(2) Uani 1 1 d . . . . .
N1B N 0.3014(9) -0.6014(7) 0.1090(3) 0.065(2) Uani 1 1 d . . . . .
C2B C 0.3813(11) -0.5233(10) 0.1083(4) 0.073(3) Uani 1 1 d . . . . .
H2B H 0.4535 -0.5419 0.0979 0.087 Uiso 1 1 calc R U . . .
C3B C 0.3642(14) -0.4106(11) 0.1226(5) 0.089(4) Uani 1 1 d . . . . .
H3B H 0.4253 -0.3568 0.1220 0.107 Uiso 1 1 calc R U . . .
C4B C 0.2653(14) -0.3808(11) 0.1365(4) 0.091(5) Uani 1 1 d . . . . .
C5B C 0.1821(13) -0.4641(10) 0.1402(4) 0.084(4) Uani 1 1 d . . . . .
H5B H 0.1122 -0.4480 0.1523 0.100 Uiso 1 1 calc R U . . .
C6B C 0.2028(12) -0.5723(10) 0.1256(4) 0.074(3) Uani 1 1 d . . . . .
H6B H 0.1442 -0.6285 0.1275 0.089 Uiso 1 1 calc R U . . .
C7B C 0.2443(17) -0.2614(12) 0.1483(5) 0.103(5) Uani 1 1 d . . . . .
C8B C 0.178(2) -0.2347(13) 0.1796(5) 0.128(8) Uani 1 1 d . . . . .
H8B H 0.1472 -0.2947 0.1940 0.154 Uiso 1 1 calc R U . . .
C9B C 0.1592(16) -0.1254(14) 0.1887(5) 0.107(6) Uani 1 1 d . . . . .
H9B H 0.1165 -0.1086 0.2100 0.128 Uiso 1 1 calc R U . . .
C10B C 0.2008(18) -0.0354(11) 0.1675(4) 0.117(7) Uani 1 1 d . . . . .
H10B H 0.1844 0.0417 0.1740 0.141 Uiso 1 1 calc R U . . .
C11B C 0.2663(15) -0.0590(10) 0.1368(4) 0.090(5) Uani 1 1 d . . . . .
C12B C 0.2887(15) -0.1698(10) 0.1273(4) 0.098(6) Uani 1 1 d . . . . .
H12B H 0.3342 -0.1856 0.1064 0.117 Uiso 1 1 calc R U . . .
C13B C 0.3079(14) 0.0377(9) 0.1122(3) 0.079(4) Uani 1 1 d . . . . .
O14B O 0.2938(9) 0.1379(6) 0.1237(2) 0.080(3) Uani 1 1 d . . . . .
O15B O 0.3467(14) 0.0150(8) 0.0823(3) 0.135(6) Uani 1 1 d . . . . .
C12 C 1.024(8) 0.812(8) 0.035(3) 0.22(4) Uiso 0.4 1 d . . P . .


_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 O14B 1.948(7) . ?
Zn1 O14A 1.991(8) . ?
Zn1 N1B 2.070(9) 1_565 ?
Zn1 N1A 2.092(10) 1_455 ?
Zn1 O15A 2.459(10) . ?
Zn1 C13A 2.550(13) . ?
O1G C3G 1.60(9) . ?
C3G C5G 1.54(11) . ?
C5G C12 1.65(12) . ?
N1A C6A 1.305(16) . ?
N1A C2A 1.339(16) . ?
N1A Zn1 2.092(10) 1_655 ?
C2A C3A 1.38(2) . ?
C3A C4A 1.35(2) . ?
C4A C5A 1.380(17) . ?
C4A C7A 1.484(19) . ?
C5A C6A 1.40(2) . ?
C7A C12A 1.364(17) . ?
C7A C8A 1.413(16) . ?
C8A C9A 1.382(17) . ?
C9A C10A 1.404(17) . ?
C9A C13A 1.481(17) . ?
C10A C11A 1.36(2) . ?
C11A C12A 1.40(3) . ?
C13A O14A 1.235(17) . ?
C13A O15A 1.250(13) . ?
N1B C2B 1.304(15) . ?
N1B C6B 1.346(17) . ?
N1B Zn1 2.070(9) 1_545 ?
C2B C3B 1.430(18) . ?
C3B C4B 1.31(2) . ?
C4B C5B 1.380(19) . ?
C4B C7B 1.48(2) . ?
C5B C6B 1.391(19) . ?
C7B C8B 1.42(2) . ?
C7B C12B 1.419(18) . ?
C8B C9B 1.34(2) . ?
C9B C10B 1.395(19) . ?
C10B C11B 1.392(18) . ?
C11B C12B 1.363(16) . ?
C11B C13B 1.525(15) . ?
C13B O15B 1.217(14) . ?
C13B O14B 1.254(13) . ?

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
O14B Zn1 O14A 144.0(4) . . ?
O14B Zn1 N1B 100.5(3) . 1_565 ?
O14A Zn1 N1B 105.8(4) . 1_565 ?
O14B Zn1 N1A 102.2(4) . 1_455 ?
O14A Zn1 N1A 99.0(3) . 1_455 ?
N1B Zn1 N1A 96.3(4) 1_565 1_455 ?
O14B Zn1 O15A 97.8(4) . . ?
O14A Zn1 O15A 57.1(3) . . ?
N1B Zn1 O15A 92.9(4) 1_565 . ?
N1A Zn1 O15A 156.0(3) 1_455 . ?
O14B Zn1 C13A 122.1(4) . . ?
O14A Zn1 C13A 28.3(4) . . ?
N1B Zn1 C13A 101.7(4) 1_565 . ?
N1A Zn1 C13A 127.2(3) 1_455 . ?
O15A Zn1 C13A 28.8(3) . . ?
C5G C3G O1G 113(7) . . ?
C3G C5G C12 100(7) . . ?
C6A N1A C2A 114.7(12) . . ?
C6A N1A Zn1 122.3(8) . 1_655 ?
C2A N1A Zn1 122.6(9) . 1_655 ?
N1A C2A C3A 122.7(14) . . ?
C4A C3A C2A 122.1(13) . . ?
C3A C4A C5A 116.2(13) . . ?
C3A C4A C7A 123.3(12) . . ?
C5A C4A C7A 120.3(12) . . ?
C4A C5A C6A 117.6(12) . . ?
N1A C6A C5A 126.2(11) . . ?
C12A C7A C8A 118.1(12) . . ?
C12A C7A C4A 121.1(12) . . ?
C8A C7A C4A 120.5(10) . . ?
C9A C8A C7A 121.8(10) . . ?
C8A C9A C10A 118.9(12) . . ?
C8A C9A C13A 118.8(10) . . ?
C10A C9A C13A 122.2(12) . . ?
C11A C10A C9A 118.5(15) . . ?
C10A C11A C12A 122.7(13) . . ?
C7A C12A C11A 119.5(14) . . ?
O14A C13A O15A 121.2(12) . . ?
O14A C13A C9A 118.2(10) . . ?
O15A C13A C9A 120.2(12) . . ?
O14A C13A Zn1 49.8(6) . . ?
O15A C13A Zn1 71.5(7) . . ?
C9A C13A Zn1 167.7(10) . . ?
C13A O14A Zn1 101.9(7) . . ?
C13A O15A Zn1 79.6(8) . . ?
C2B N1B C6B 116.3(11) . . ?
C2B N1B Zn1 123.3(9) . 1_545 ?
C6B N1B Zn1 120.2(8) . 1_545 ?
N1B C2B C3B 122.3(13) . . ?
C4B C3B C2B 120.7(13) . . ?
C3B C4B C5B 118.0(13) . . ?
C3B C4B C7B 120.7(14) . . ?
C5B C4B C7B 121.2(15) . . ?
C4B C5B C6B 118.7(14) . . ?
N1B C6B C5B 123.5(12) . . ?
C8B C7B C12B 118.4(13) . . ?
C8B C7B C4B 122.3(12) . . ?
C12B C7B C4B 119.2(13) . . ?
C9B C8B C7B 120.2(13) . . ?
C8B C9B C10B 121.3(14) . . ?
C9B C10B C11B 119.8(12) . . ?
C12B C11B C10B 120.1(12) . . ?
C12B C11B C13B 119.2(11) . . ?
C10B C11B C13B 120.7(10) . . ?
C11B C12B C7B 120.2(12) . . ?
O15B C13B O14B 123.8(10) . . ?
O15B C13B C11B 119.5(10) . . ?
O14B C13B C11B 116.6(10) . . ?
C13B O14B Zn1 107.7(7) . . ?

_refine_diff_density_max         0.878
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.129

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 980943'
