# Electronic Supplementary Material (ESI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1442803'
_audit_update_record             
;
2015-12-16 deposited with the CCDC.
2016-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H18 N2 O7 Zn'
_chemical_formula_weight         547.80

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

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 2'

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

_cell_length_a                   15.7341(18)
_cell_length_b                   19.190(2)
_cell_length_c                   8.3925(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2534.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2209
_cell_measurement_theta_min      2.486
_cell_measurement_theta_max      20.8425

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.37
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1120
_exptl_absorpt_coefficient_mu    1.018
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6573
_exptl_absorpt_correction_T_max  0.7045
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_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            12774
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_av_sigmaI/netI    0.0841
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         25.10
_reflns_number_total             4502
_reflns_number_gt                3083
_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)+(0.1226P)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    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0050(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_number_reflns         4502
_refine_ls_number_parameters     335
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0702
_refine_ls_wR_factor_ref         0.2214
_refine_ls_wR_factor_gt          0.1932
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_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 0.30422(6) 0.63000(4) 0.72736(10) 0.0475(3) Uani 1 1 d . . .
N1 N 0.2331(4) 0.6473(4) 0.5233(9) 0.0555(19) Uani 1 1 d . . .
N2 N -0.0767(5) 0.7539(5) -0.3890(10) 0.079(3) Uani 1 1 d . . .
H2A H -0.1033 0.7612 -0.4770 0.094 Uiso 1 1 d R . .
O1 O 0.4387(4) 0.6101(4) 0.8376(9) 0.078(2) Uani 1 1 d . . .
O2 O 0.4081(4) 0.6052(3) 0.5871(9) 0.0717(19) Uani 1 1 d . . .
O3 O 0.7383(4) 0.4480(3) 0.8439(7) 0.0658(17) Uani 1 1 d . . .
O4 O 0.8688(4) 0.4522(4) 0.7576(12) 0.113(3) Uani 1 1 d . . .
O5 O 0.7847(4) 0.7845(3) 1.1505(7) 0.0566(15) Uani 1 1 d . . .
O6 O 0.8747(4) 0.7354(3) 1.3121(8) 0.074(2) Uani 1 1 d . . .
C1 C 0.4613(6) 0.6035(4) 0.6947(12) 0.056(2) Uani 1 1 d . . .
C2 C 0.5542(5) 0.5964(4) 0.6525(11) 0.051(2) Uani 1 1 d . . .
C3 C 0.6160(5) 0.6015(4) 0.7712(10) 0.0462(18) Uani 1 1 d . . .
H3 H 0.5983 0.6084 0.8757 0.055 Uiso 1 1 calc R . .
C4 C 0.7016(5) 0.5968(3) 0.7415(9) 0.0485(18) Uani 1 1 d . . .
C5 C 0.7269(6) 0.5877(5) 0.5854(10) 0.061(2) Uani 1 1 d . . .
H5 H 0.7845 0.5847 0.5610 0.073 Uiso 1 1 calc R . .
C6 C 0.6666(6) 0.5830(5) 0.4641(11) 0.070(3) Uani 1 1 d . . .
H6 H 0.6839 0.5776 0.3589 0.084 Uiso 1 1 calc R . .
C7 C 0.5815(6) 0.5865(4) 0.5003(11) 0.063(2) Uani 1 1 d . . .
H7 H 0.5417 0.5819 0.4190 0.076 Uiso 1 1 calc R . .
C8 C 0.7641(5) 0.6025(4) 0.8765(10) 0.0462(19) Uani 1 1 d . . .
C9 C 0.7690(5) 0.6626(4) 0.9703(10) 0.052(2) Uani 1 1 d . . .
H9 H 0.7334 0.6998 0.9463 0.062 Uiso 1 1 calc R . .
C10 C 0.8238(5) 0.6689(4) 1.0956(10) 0.0475(19) Uani 1 1 d . . .
C11 C 0.8765(5) 0.6128(4) 1.1317(11) 0.057(2) Uani 1 1 d . . .
H11 H 0.9136 0.6156 1.2178 0.068 Uiso 1 1 calc R . .
C12 C 0.8739(5) 0.5530(4) 1.0403(11) 0.059(2) Uani 1 1 d . . .
H12 H 0.9103 0.5162 1.0641 0.071 Uiso 1 1 calc R . .
C13 C 0.8171(5) 0.5469(4) 0.9115(10) 0.0499(19) Uani 1 1 d . . .
C14 C 0.8086(6) 0.4776(4) 0.8283(10) 0.056(2) Uani 1 1 d . . .
C15 C 0.8285(5) 0.7338(4) 1.1928(10) 0.048(2) Uani 1 1 d . . .
C16 C 0.2388(6) 0.6036(5) 0.4006(11) 0.071(3) Uani 1 1 d . . .
H16 H 0.2726 0.5642 0.4124 0.086 Uiso 1 1 calc R . .
C17 C 0.1983(6) 0.6129(5) 0.2596(11) 0.069(3) Uani 1 1 d . . .
H17 H 0.2049 0.5806 0.1779 0.083 Uiso 1 1 calc R . .
C18 C 0.1477(7) 0.6701(6) 0.2383(11) 0.074(3) Uani 1 1 d . . .
C19 C 0.1388(7) 0.7163(6) 0.3643(14) 0.083(3) Uani 1 1 d . . .
H19 H 0.1046 0.7557 0.3550 0.100 Uiso 1 1 calc R . .
C20 C 0.1816(6) 0.7024(5) 0.5031(12) 0.072(3) Uani 1 1 d . . .
H20 H 0.1746 0.7329 0.5881 0.087 Uiso 1 1 calc R . .
C21 C 0.1034(7) 0.6791(6) 0.0827(14) 0.083(3) Uani 1 1 d . . .
H21 H 0.1160 0.6474 0.0022 0.100 Uiso 1 1 calc R . .
C22 C 0.0513(7) 0.7251(6) 0.0523(15) 0.086(3) Uani 1 1 d . . .
H22 H 0.0384 0.7576 0.1308 0.103 Uiso 1 1 calc R . .
C23 C 0.0061(7) 0.7310(7) -0.1129(12) 0.082(3) Uani 1 1 d . . .
C24 C -0.0398(8) 0.7931(6) -0.1466(14) 0.085(3) Uani 1 1 d . . .
H24 H -0.0450 0.8266 -0.0673 0.102 Uiso 1 1 calc R . .
C25 C -0.0737(7) 0.8042(6) -0.2803(13) 0.083(3) Uani 1 1 d . . .
H25 H -0.0966 0.8478 -0.3030 0.099 Uiso 1 1 calc R . .
C26 C -0.0386(7) 0.6905(6) -0.3683(13) 0.083(3) Uani 1 1 d . . .
H26 H -0.0399 0.6569 -0.4482 0.100 Uiso 1 1 calc R . .
C27 C 0.0016(7) 0.6778(6) -0.2256(12) 0.080(3) Uani 1 1 d . . .
H27 H 0.0254 0.6344 -0.2047 0.096 Uiso 1 1 calc R . .
O7 O 0.8890(11) 0.9753(7) 0.8747(13) 0.202(6) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O3 1.910(6) 2_665 ?
Zn1 O5 1.959(5) 4_467 ?
Zn1 O2 2.069(7) . ?
Zn1 N1 2.072(7) . ?
Zn1 O1 2.340(7) . ?
N1 C16 1.330(11) . ?
N1 C20 1.344(11) . ?
N2 C25 1.329(13) . ?
N2 C26 1.368(14) . ?
O1 C1 1.258(11) . ?
O2 C1 1.232(10) . ?
O3 C14 1.250(11) . ?
O3 Zn1 1.910(6) 2_665 ?
O4 C14 1.219(10) . ?
O5 C15 1.244(9) . ?
O5 Zn1 1.959(5) 4_567 ?
O6 C15 1.237(10) . ?
C1 C2 1.511(12) . ?
C2 C7 1.361(13) . ?
C2 C3 1.395(11) . ?
C3 C4 1.372(10) . ?
C4 C5 1.380(11) . ?
C4 C8 1.505(10) . ?
C5 C6 1.395(12) . ?
C6 C7 1.374(12) . ?
C8 C13 1.385(11) . ?
C8 C9 1.398(11) . ?
C9 C10 1.365(11) . ?
C10 C11 1.392(11) . ?
C10 C15 1.491(11) . ?
C11 C12 1.381(12) . ?
C12 C13 1.407(11) . ?
C13 C14 1.507(11) . ?
C16 C17 1.356(12) . ?
C17 C18 1.368(13) . ?
C18 C19 1.388(15) . ?
C18 C21 1.490(14) . ?
C19 C20 1.372(14) . ?
C21 C22 1.231(14) . ?
C22 C23 1.563(14) . ?
C23 C27 1.394(15) . ?
C23 C24 1.420(16) . ?
C24 C25 1.260(15) . ?
C26 C27 1.376(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Zn1 O5 109.5(3) 2_665 4_467 ?
O3 Zn1 O2 112.8(3) 2_665 . ?
O5 Zn1 O2 127.9(2) 4_467 . ?
O3 Zn1 N1 111.0(3) 2_665 . ?
O5 Zn1 N1 102.4(3) 4_467 . ?
O2 Zn1 N1 89.6(3) . . ?
O3 Zn1 O1 89.2(3) 2_665 . ?
O5 Zn1 O1 94.1(2) 4_467 . ?
O2 Zn1 O1 58.3(3) . . ?
N1 Zn1 O1 147.2(3) . . ?
C16 N1 C20 116.0(8) . . ?
C16 N1 Zn1 120.2(6) . . ?
C20 N1 Zn1 123.8(6) . . ?
C25 N2 C26 122.9(9) . . ?
C1 O1 Zn1 84.0(5) . . ?
C1 O2 Zn1 97.2(6) . . ?
C14 O3 Zn1 127.8(6) . 2_665 ?
C15 O5 Zn1 114.8(5) . 4_567 ?
O2 C1 O1 120.3(9) . . ?
O2 C1 C2 119.3(9) . . ?
O1 C1 C2 120.4(8) . . ?
C7 C2 C3 117.4(8) . . ?
C7 C2 C1 122.5(8) . . ?
C3 C2 C1 120.1(8) . . ?
C4 C3 C2 123.3(8) . . ?
C3 C4 C5 117.7(8) . . ?
C3 C4 C8 120.0(7) . . ?
C5 C4 C8 122.3(8) . . ?
C4 C5 C6 120.2(8) . . ?
C7 C6 C5 119.9(9) . . ?
C2 C7 C6 121.4(9) . . ?
C13 C8 C9 118.8(7) . . ?
C13 C8 C4 119.8(6) . . ?
C9 C8 C4 121.3(7) . . ?
C10 C9 C8 122.8(8) . . ?
C9 C10 C11 118.3(7) . . ?
C9 C10 C15 121.8(7) . . ?
C11 C10 C15 119.9(7) . . ?
C12 C11 C10 120.3(8) . . ?
C11 C12 C13 120.9(7) . . ?
C8 C13 C12 118.8(7) . . ?
C8 C13 C14 121.8(7) . . ?
C12 C13 C14 119.0(7) . . ?
O4 C14 O3 123.8(8) . . ?
O4 C14 C13 120.6(8) . . ?
O3 C14 C13 115.5(8) . . ?
O6 C15 O5 122.5(7) . . ?
O6 C15 C10 119.5(7) . . ?
O5 C15 C10 118.0(7) . . ?
N1 C16 C17 124.2(9) . . ?
C16 C17 C18 119.6(9) . . ?
C17 C18 C19 118.2(8) . . ?
C17 C18 C21 118.7(10) . . ?
C19 C18 C21 123.2(10) . . ?
C20 C19 C18 118.2(9) . . ?
N1 C20 C19 123.9(9) . . ?
C22 C21 C18 125.1(13) . . ?
C21 C22 C23 122.6(13) . . ?
C27 C23 C24 117.0(9) . . ?
C27 C23 C22 124.8(11) . . ?
C24 C23 C22 118.0(11) . . ?
C25 C24 C23 122.3(12) . . ?
C24 C25 N2 120.2(11) . . ?
N2 C26 C27 118.0(11) . . ?
C26 C27 C23 118.9(11) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.279
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.106
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ww
_database_code_depnum_ccdc_archive 'CCDC 1442804'
_audit_update_record             
;
2015-12-16 deposited with the CCDC.
2016-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H18 N2 O8 Zn2'
_chemical_formula_weight         641.18

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   'P 4/M M M   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -y, -z'
'y, x, -z'
'-x, y, -z'
'-y, -x, -z'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, y, z'
'-y, -x, z'
'x, -y, z'
'y, x, z'

_cell_length_a                   10.8088(15)
_cell_length_b                   10.8088(15)
_cell_length_c                   16.283(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1902.3(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    2350
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      23.27
_exptl_crystal_description       block
_exptl_crystal_colour            canary
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.38
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             324
_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.7721
_exptl_absorpt_correction_T_max  0.7905
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10471
_diffrn_reflns_av_R_equivalents  0.0841
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.88
_diffrn_reflns_theta_max         26.33
_reflns_number_total             1203
_reflns_number_gt                927
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1778P)²+0.0973P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1203
_refine_ls_number_parameters     60
_refine_ls_number_restraints     186
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0863
_refine_ls_wR_factor_ref         0.2583
_refine_ls_wR_factor_gt          0.2481
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_restrained_S_all      1.258
_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 0.0000 1.0000 0.40940(6) 0.0504(6) Uani 1 8 d SU . .
O1 O 0.1825(5) 1.0000 0.4322(4) 0.1013(18) Uani 1 2 d SU . .
N1 N 0.0000 1.0000 0.2844(7) 0.075(3) Uani 1 8 d SDU . .
C1 C 0.2341(10) 1.0000 0.5000 0.089(2) Uani 1 4 d SU . .
C2 C 0.3729(11) 1.0000 0.5000 0.096(3) Uani 1 4 d SU . .
C3 C 0.4397(10) 1.0000 0.4306(6) 0.119(3) Uani 1 2 d SU . .
H3 H 0.3985 1.0000 0.3805 0.143 Uiso 1 2 d SR . .
C4 C 0.0745(13) 0.9255(13) 0.2418(15) 0.086(3) Uani 0.25 2 d SPDU A 1
H4 H 0.1277 0.8723 0.2696 0.103 Uiso 0.25 2 d SPR A 1
C5 C 0.0734(14) 0.9266(14) 0.1601(15) 0.091(4) Uani 0.25 2 d SPDU A 1
H5 H 0.1265 0.8735 0.1324 0.109 Uiso 0.25 2 d SPR A 1
C4' C 0.1055(17) 1.0000 0.2412(15) 0.082(4) Uani 0.25 2 d SPDU A 2
H4' H 0.1806 1.0000 0.2692 0.098 Uiso 0.25 2 d SPR A 2
C5' C 0.105(2) 1.0000 0.1596(15) 0.089(4) Uani 0.25 2 d SPDU A 2
H5' H 0.1801 1.0000 0.1318 0.106 Uiso 0.25 2 d SPR A 2
C6 C 0.0000 1.0000 0.1156(14) 0.100(4) Uani 1 8 d SDU . .
C7 C 0.0387(18) 1.0387(18) 0.0337(19) 0.088(5) Uani 0.25 2 d SPU . .
H7 H 0.0995 1.0995 0.0337 0.106 Uiso 0.25 2 d SPR . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 2.007(6) 2_665 ?
Zn1 O1 2.007(6) . ?
Zn1 O1 2.007(6) 4_465 ?
Zn1 O1 2.007(6) 3_575 ?
Zn1 N1 2.036(12) . ?
Zn1 Zn1 2.950(2) 9_576 ?
O1 C1 1.237(7) . ?
N1 C4 1.334(11) 4_465 ?
N1 C4 1.334(11) . ?
N1 C4 1.334(11) 3_575 ?
N1 C4 1.334(11) 2_665 ?
N1 C4' 1.339(11) 3_575 ?
N1 C4' 1.339(11) . ?
N1 C4' 1.339(11) 2_665 ?
N1 C4' 1.339(10) 4_465 ?
C1 O1 1.237(7) 11_556 ?
C1 C2 1.500(16) . ?
C2 C3 1.341(12) 11_556 ?
C2 C3 1.341(12) . ?
C3 C3 1.30(2) 3_675 ?
C3 H3 0.9300 . ?
C4 C5 1.330(11) . ?
C4 C4 1.61(3) 2_665 ?
C4 C4 1.61(3) 4_465 ?
C4 H4 0.9300 . ?
C5 C6 1.336(11) . ?
C5 C5 1.59(3) 4_465 ?
C5 C5 1.59(3) 2_665 ?
C5 H5 0.9300 . ?
C4' C5' 1.330(11) . ?
C4' C4' 1.61(3) 4_465 ?
C4' C4' 1.61(3) 2_665 ?
C4' H4' 0.9300 . ?
C5' C6 1.342(11) . ?
C5' C5' 1.60(3) 2_665 ?
C5' C5' 1.60(3) 4_465 ?
C5' H5' 0.9300 . ?
C6 C5 1.336(11) 2_665 ?
C6 C5 1.336(11) 3_575 ?
C6 C5 1.336(11) 4_465 ?
C6 C5' 1.342(11) 2_665 ?
C6 C5' 1.342(11) 4_465 ?
C6 C5' 1.342(11) 3_575 ?
C6 C7 1.46(3) 2_665 ?
C6 C7 1.46(3) . ?
C6 C7 1.46(3) 3_575 ?
C6 C7 1.46(3) 4_465 ?
C7 C7 0.84(4) 2_665 ?
C7 C7 0.84(4) 4_465 ?
C7 C7 1.10(6) 11 ?
C7 C7 1.18(5) 3_575 ?
C7 C7 1.38(5) 12_665 ?
C7 C7 1.38(5) 10_465 ?
C7 C7 1.61(5) 9_575 ?
C7 H7 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O1 88.04(7) 2_665 . ?
O1 Zn1 O1 158.7(4) 2_665 4_465 ?
O1 Zn1 O1 88.04(7) . 4_465 ?
O1 Zn1 O1 88.04(7) 2_665 3_575 ?
O1 Zn1 O1 158.7(4) . 3_575 ?
O1 Zn1 O1 88.04(7) 4_465 3_575 ?
O1 Zn1 N1 100.66(19) 2_665 . ?
O1 Zn1 N1 100.66(19) . . ?
O1 Zn1 N1 100.66(19) 4_465 . ?
O1 Zn1 N1 100.66(19) 3_575 . ?
O1 Zn1 Zn1 79.34(19) 2_665 9_576 ?
O1 Zn1 Zn1 79.34(19) . 9_576 ?
O1 Zn1 Zn1 79.34(19) 4_465 9_576 ?
O1 Zn1 Zn1 79.34(19) 3_575 9_576 ?
N1 Zn1 Zn1 180.000(1) . 9_576 ?
C1 O1 Zn1 127.5(6) . . ?
C4 N1 C4 74.3(12) 4_465 . ?
C4 N1 C4 74.3(12) 4_465 3_575 ?
C4 N1 C4 117(3) . 3_575 ?
C4 N1 C4 117(3) 4_465 2_665 ?
C4 N1 C4 74.3(12) . 2_665 ?
C4 N1 C4 74.3(12) 3_575 2_665 ?
C4 N1 C4' 38.1(4) 4_465 3_575 ?
C4 N1 C4' 104.0(13) . 3_575 ?
C4 N1 C4' 38.1(4) 3_575 3_575 ?
C4 N1 C4' 104.0(13) 2_665 3_575 ?
C4 N1 C4' 104.0(13) 4_465 . ?
C4 N1 C4' 38.1(3) . . ?
C4 N1 C4' 104.0(13) 3_575 . ?
C4 N1 C4' 38.1(3) 2_665 . ?
C4' N1 C4' 117(3) 3_575 . ?
C4 N1 C4' 104.0(13) 4_465 2_665 ?
C4 N1 C4' 104.0(13) . 2_665 ?
C4 N1 C4' 38.1(4) 3_575 2_665 ?
C4 N1 C4' 38.1(3) 2_665 2_665 ?
C4' N1 C4' 74.0(12) 3_575 2_665 ?
C4' N1 C4' 74.0(12) . 2_665 ?
C4 N1 C4' 38.1(4) 4_465 4_465 ?
C4 N1 C4' 38.1(3) . 4_465 ?
C4 N1 C4' 104.0(13) 3_575 4_465 ?
C4 N1 C4' 104.0(13) 2_665 4_465 ?
C4' N1 C4' 74.0(12) 3_575 4_465 ?
C4' N1 C4' 74.0(12) . 4_465 ?
C4' N1 C4' 117(3) 2_665 4_465 ?
C4 N1 Zn1 121.3(13) 4_465 . ?
C4 N1 Zn1 121.3(13) . . ?
C4 N1 Zn1 121.3(13) 3_575 . ?
C4 N1 Zn1 121.3(13) 2_665 . ?
C4' N1 Zn1 121.6(13) 3_575 . ?
C4' N1 Zn1 121.6(13) . . ?
C4' N1 Zn1 121.6(13) 2_665 . ?
C4' N1 Zn1 121.6(13) 4_465 . ?
O1 C1 O1 126.4(11) 11_556 . ?
O1 C1 C2 116.8(5) 11_556 . ?
O1 C1 C2 116.8(5) . . ?
C3 C2 C3 114.8(13) 11_556 . ?
C3 C2 C1 122.6(7) 11_556 . ?
C3 C2 C1 122.6(7) . . ?
C3 C3 C2 122.6(7) 3_675 . ?
C3 C3 H3 118.6 3_675 . ?
C2 C3 H3 118.8 . . ?
C5 C4 N1 121(3) . . ?
C5 C4 C4 89.5(10) . 2_665 ?
N1 C4 C4 52.8(6) . 2_665 ?
C5 C4 C4 89.5(10) . 4_465 ?
N1 C4 C4 52.8(6) . 4_465 ?
C4 C4 C4 90.000(2) 2_665 4_465 ?
C5 C4 H4 119.9 . . ?
N1 C4 H4 119.6 . . ?
C4 C4 H4 128.2 2_665 . ?
C4 C4 H4 128.2 4_465 . ?
C5 C4 H4' 107.8 . . ?
N1 C4 H4' 89.0 . . ?
C4 C4 H4' 56.8 2_665 . ?
C4 C4 H4' 141.2 4_465 . ?
H4 C4 H4' 73.1 . . ?
C4 C5 C6 124(3) . . ?
C4 C5 C5 90.5(10) . 4_465 ?
C6 C5 C5 53.6(7) . 4_465 ?
C4 C5 C5 90.5(10) . 2_665 ?
C6 C5 C5 53.6(7) . 2_665 ?
C5 C5 C5 90.000(6) 4_465 2_665 ?
C4 C5 H5 118.3 . . ?
C6 C5 H5 118.0 . . ?
C5 C5 H5 128.2 4_465 . ?
C5 C5 H5 128.2 2_665 . ?
C4 C5 H5' 108.1 . . ?
C6 C5 H5' 88.6 . . ?
C5 C5 H5' 141.5 4_465 . ?
C5 C5 H5' 57.5 2_665 . ?
H5 C5 H5' 72.3 . . ?
C5' C4' N1 121(3) . . ?
C5' C4' C4' 89.8(10) . 4_465 ?
N1 C4' C4' 53.0(6) . 4_465 ?
C5' C4' C4' 89.8(10) . 2_665 ?
N1 C4' C4' 53.0(6) . 2_665 ?
C4' C4' C4' 90.000(6) 4_465 2_665 ?
C5' C4' H4 108.3 . . ?
N1 C4' H4 88.5 . . ?
C4' C4' H4 56.9 4_465 . ?
C4' C4' H4 141.0 2_665 . ?
C5' C4' H4' 119.5 . . ?
N1 C4' H4' 119.1 . . ?
C4' C4' H4' 128.1 4_465 . ?
C4' C4' H4' 128.1 2_665 . ?
H4 C4' H4' 72.9 . . ?
C4' C5' C6 123(3) . . ?
C4' C5' C5' 90.2(10) . 2_665 ?
C6 C5' C5' 53.3(7) . 2_665 ?
C4' C5' C5' 90.2(10) . 4_465 ?
C6 C5' C5' 53.3(7) . 4_465 ?
C5' C5' C5' 90.000(4) 2_665 4_465 ?
C4' C5' H5 107.6 . . ?
C6 C5' H5 88.5 . . ?
C5' C5' H5 141.0 2_665 . ?
C5' C5' H5 56.6 4_465 . ?
C4' C5' H5' 118.8 . . ?
C6 C5' H5' 118.6 . . ?
C5' C5' H5' 128.2 2_665 . ?
C5' C5' H5' 128.2 4_465 . ?
H5 C5' H5' 73.3 . . ?
C5 C6 C5 72.8(15) 2_665 3_575 ?
C5 C6 C5 114(3) 2_665 4_465 ?
C5 C6 C5 72.8(15) 3_575 4_465 ?
C5 C6 C5 72.8(15) 2_665 . ?
C5 C6 C5 114(3) 3_575 . ?
C5 C6 C5 72.8(15) 4_465 . ?
C5 C6 C5' 37.6(5) 2_665 2_665 ?
C5 C6 C5' 37.6(5) 3_575 2_665 ?
C5 C6 C5' 102.2(19) 4_465 2_665 ?
C5 C6 C5' 102.2(19) . 2_665 ?
C5 C6 C5' 37.6(5) 2_665 . ?
C5 C6 C5' 102.2(19) 3_575 . ?
C5 C6 C5' 102.2(19) 4_465 . ?
C5 C6 C5' 37.6(5) . . ?
C5' C6 C5' 73.4(15) 2_665 . ?
C5 C6 C5' 102.2(19) 2_665 4_465 ?
C5 C6 C5' 102.2(19) 3_575 4_465 ?
C5 C6 C5' 37.6(5) 4_465 4_465 ?
C5 C6 C5' 37.6(5) . 4_465 ?
C5' C6 C5' 115(3) 2_665 4_465 ?
C5' C6 C5' 73.4(15) . 4_465 ?
C5 C6 C5' 102.2(19) 2_665 3_575 ?
C5 C6 C5' 37.6(5) 3_575 3_575 ?
C5 C6 C5' 37.6(5) 4_465 3_575 ?
C5 C6 C5' 102.2(19) . 3_575 ?
C5' C6 C5' 73.4(15) 2_665 3_575 ?
C5' C6 C5' 115(3) . 3_575 ?
C5' C6 C5' 73.4(15) 4_465 3_575 ?
C5 C6 C7 119.8(14) 2_665 2_665 ?
C5 C6 C7 99.0(18) 3_575 2_665 ?
C5 C6 C7 119.8(14) 4_465 2_665 ?
C5 C6 C7 147(2) . 2_665 ?
C5' C6 C7 104.2(15) 2_665 2_665 ?
C5' C6 C7 137.0(17) . 2_665 ?
C5' C6 C7 137.0(17) 4_465 2_665 ?
C5' C6 C7 104.2(15) 3_575 2_665 ?
C5 C6 C7 99.0(18) 2_665 . ?
C5 C6 C7 119.8(14) 3_575 . ?
C5 C6 C7 147(2) 4_465 . ?
C5 C6 C7 119.8(14) . . ?
C5' C6 C7 104.2(15) 2_665 . ?
C5' C6 C7 104.2(15) . . ?
C5' C6 C7 137.0(17) 4_465 . ?
C5' C6 C7 137.0(17) 3_575 . ?
C7 C6 C7 33.3(16) 2_665 . ?
C5 C6 C7 147(2) 2_665 3_575 ?
C5 C6 C7 119.8(14) 3_575 3_575 ?
C5 C6 C7 99.0(18) 4_465 3_575 ?
C5 C6 C7 119.8(14) . 3_575 ?
C5' C6 C7 137.0(17) 2_665 3_575 ?
C5' C6 C7 137.0(17) . 3_575 ?
C5' C6 C7 104.2(15) 4_465 3_575 ?
C5' C6 C7 104.2(15) 3_575 3_575 ?
C7 C6 C7 33.3(16) 2_665 3_575 ?
C7 C6 C7 48(2) . 3_575 ?
C5 C6 C7 119.8(14) 2_665 4_465 ?
C5 C6 C7 147(2) 3_575 4_465 ?
C5 C6 C7 119.8(14) 4_465 4_465 ?
C5 C6 C7 99.0(18) . 4_465 ?
C5' C6 C7 137.0(17) 2_665 4_465 ?
C5' C6 C7 104.2(15) . 4_465 ?
C5' C6 C7 104.2(15) 4_465 4_465 ?
C5' C6 C7 137.0(17) 3_575 4_465 ?
C7 C6 C7 48(2) 2_665 4_465 ?
C7 C6 C7 33.3(16) . 4_465 ?
C7 C6 C7 33.3(16) 3_575 4_465 ?
C7 C7 C7 90.000(4) 2_665 4_465 ?
C7 C7 C7 90.000(6) 2_665 11 ?
C7 C7 C7 90.000(3) 4_465 11 ?
C7 C7 C7 45.000(10) 2_665 3_575 ?
C7 C7 C7 45.000(14) 4_465 3_575 ?
C7 C7 C7 90.000(4) 11 3_575 ?
C7 C7 C7 53(2) 2_665 12_665 ?
C7 C7 C7 90.000(3) 4_465 12_665 ?
C7 C7 C7 37(2) 11 12_665 ?
C7 C7 C7 64.6(13) 3_575 12_665 ?
C7 C7 C7 90.000(5) 2_665 10_465 ?
C7 C7 C7 53(2) 4_465 10_465 ?
C7 C7 C7 37(2) 11 10_465 ?
C7 C7 C7 64.6(13) 3_575 10_465 ?
C7 C7 C7 51(3) 12_665 10_465 ?
C7 C7 C6 73.3(8) 2_665 . ?
C7 C7 C6 73.3(8) 4_465 . ?
C7 C7 C6 156.1(12) 11 . ?
C7 C7 C6 66.1(12) 3_575 . ?
C7 C7 C6 124(2) 12_665 . ?
C7 C7 C6 124(2) 10_465 . ?
C7 C7 C7 58.8(12) 2_665 9_575 ?
C7 C7 C7 58.8(12) 4_465 9_575 ?
C7 C7 C7 47(2) 11 9_575 ?
C7 C7 C7 43(2) 3_575 9_575 ?
C7 C7 C7 31.2(12) 12_665 9_575 ?
C7 C7 C7 31.2(12) 10_465 9_575 ?
C6 C7 C7 109(3) . 9_575 ?
C7 C7 H7 135.0 2_665 . ?
C7 C7 H7 135.0 4_465 . ?
C7 C7 H7 90.0 11 . ?
C7 C7 H7 180.0 3_575 . ?
C7 C7 H7 115.4 12_665 . ?
C7 C7 H7 115.4 10_465 . ?
C6 C7 H7 113.9 . . ?
C7 C7 H7 137.1 9_575 . ?

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
O1 Zn1 O1 C1 79.52(18) 2_665 . . . ?
O1 Zn1 O1 C1 -79.52(18) 4_465 . . . ?
O1 Zn1 O1 C1 0.000(2) 3_575 . . . ?
N1 Zn1 O1 C1 180.000(1) . . . . ?
Zn1 Zn1 O1 C1 0.000(2) 9_576 . . . ?
O1 Zn1 N1 C4 -135.000(3) 2_665 . . 4_465 ?
O1 Zn1 N1 C4 135.000(1) . . . 4_465 ?
O1 Zn1 N1 C4 45.000(1) 4_465 . . 4_465 ?
O1 Zn1 N1 C4 -45.000(3) 3_575 . . 4_465 ?
Zn1 Zn1 N1 C4 -135(100) 9_576 . . 4_465 ?
O1 Zn1 N1 C4 135.000(2) 2_665 . . . ?
O1 Zn1 N1 C4 45.000(3) . . . . ?
O1 Zn1 N1 C4 -45.000(2) 4_465 . . . ?
O1 Zn1 N1 C4 -135.000(2) 3_575 . . . ?
Zn1 Zn1 N1 C4 135(100) 9_576 . . . ?
O1 Zn1 N1 C4 -45.000(3) 2_665 . . 3_575 ?
O1 Zn1 N1 C4 -135.000(2) . . . 3_575 ?
O1 Zn1 N1 C4 135.000(3) 4_465 . . 3_575 ?
O1 Zn1 N1 C4 45.000(3) 3_575 . . 3_575 ?
Zn1 Zn1 N1 C4 -45(100) 9_576 . . 3_575 ?
O1 Zn1 N1 C4 45.000(2) 2_665 . . 2_665 ?
O1 Zn1 N1 C4 -45.000(1) . . . 2_665 ?
O1 Zn1 N1 C4 -135.000(2) 4_465 . . 2_665 ?
O1 Zn1 N1 C4 135.000(1) 3_575 . . 2_665 ?
Zn1 Zn1 N1 C4 45(100) 9_576 . . 2_665 ?
O1 Zn1 N1 C4' -90.000(1) 2_665 . . 3_575 ?
O1 Zn1 N1 C4' 180.0 . . . 3_575 ?
O1 Zn1 N1 C4' 90.000(1) 4_465 . . 3_575 ?
O1 Zn1 N1 C4' 0.0 3_575 . . 3_575 ?
Zn1 Zn1 N1 C4' -90(100) 9_576 . . 3_575 ?
O1 Zn1 N1 C4' 90.000(2) 2_665 . . . ?
O1 Zn1 N1 C4' 0.0 . . . . ?
O1 Zn1 N1 C4' -90.000(2) 4_465 . . . ?
O1 Zn1 N1 C4' 180.000(2) 3_575 . . . ?
Zn1 Zn1 N1 C4' 90(100) 9_576 . . . ?
O1 Zn1 N1 C4' 0.000(3) 2_665 . . 2_665 ?
O1 Zn1 N1 C4' -90.000(3) . . . 2_665 ?
O1 Zn1 N1 C4' 180.000(3) 4_465 . . 2_665 ?
O1 Zn1 N1 C4' 90.000(3) 3_575 . . 2_665 ?
Zn1 Zn1 N1 C4' 0(100) 9_576 . . 2_665 ?
O1 Zn1 N1 C4' 180.000(3) 2_665 . . 4_465 ?
O1 Zn1 N1 C4' 90.000(3) . . . 4_465 ?
O1 Zn1 N1 C4' 0.000(3) 4_465 . . 4_465 ?
O1 Zn1 N1 C4' -90.000(3) 3_575 . . 4_465 ?
Zn1 Zn1 N1 C4' 180(100) 9_576 . . 4_465 ?
Zn1 O1 C1 O1 0.000(2) . . . 11_556 ?
Zn1 O1 C1 C2 180.000(1) . . . . ?
O1 C1 C2 C3 0.000(3) 11_556 . . 11_556 ?
O1 C1 C2 C3 180.000(2) . . . 11_556 ?
O1 C1 C2 C3 180.000(2) 11_556 . . . ?
O1 C1 C2 C3 0.000(2) . . . . ?
C3 C2 C3 C3 0.000(3) 11_556 . . 3_675 ?
C1 C2 C3 C3 180.000(2) . . . 3_675 ?
C4 N1 C4 C5 62.5(9) 4_465 . . . ?
C4 N1 C4 C5 0.000(4) 3_575 . . . ?
C4 N1 C4 C5 -62.5(9) 2_665 . . . ?
C4' N1 C4 C5 38.3(8) 3_575 . . . ?
C4' N1 C4 C5 -77(3) . . . . ?
C4' N1 C4 C5 -38.3(8) 2_665 . . . ?
C4' N1 C4 C5 77(3) 4_465 . . . ?
Zn1 N1 C4 C5 180.000(3) . . . . ?
C4 N1 C4 C4 125.1(18) 4_465 . . 2_665 ?
C4 N1 C4 C4 62.5(9) 3_575 . . 2_665 ?
C4' N1 C4 C4 100.9(12) 3_575 . . 2_665 ?
C4' N1 C4 C4 -15(3) . . . 2_665 ?
C4' N1 C4 C4 24.2(11) 2_665 . . 2_665 ?
C4' N1 C4 C4 140(2) 4_465 . . 2_665 ?
Zn1 N1 C4 C4 -117.5(9) . . . 2_665 ?
C4 N1 C4 C4 -62.5(9) 3_575 . . 4_465 ?
C4 N1 C4 C4 -125.1(18) 2_665 . . 4_465 ?
C4' N1 C4 C4 -24.2(11) 3_575 . . 4_465 ?
C4' N1 C4 C4 -140(2) . . . 4_465 ?
C4' N1 C4 C4 -100.9(12) 2_665 . . 4_465 ?
C4' N1 C4 C4 15(3) 4_465 . . 4_465 ?
Zn1 N1 C4 C4 117.5(9) . . . 4_465 ?
N1 C4 C5 C6 0.000(7) . . . . ?
C4 C4 C5 C6 -45.003(16) 2_665 . . . ?
C4 C4 C5 C6 45.003(10) 4_465 . . . ?
N1 C4 C5 C5 -45.003(9) . . . 4_465 ?
C4 C4 C5 C5 -90.01(2) 2_665 . . 4_465 ?
C4 C4 C5 C5 0.000(2) 4_465 . . 4_465 ?
N1 C4 C5 C5 45.003(6) . . . 2_665 ?
C4 C4 C5 C5 0.000(5) 2_665 . . 2_665 ?
C4 C4 C5 C5 90.005(19) 4_465 . . 2_665 ?
C4 N1 C4' C5' 38.5(8) 4_465 . . . ?
C4 N1 C4' C5' 78(3) . . . . ?
C4 N1 C4' C5' -38.5(8) 3_575 . . . ?
C4 N1 C4' C5' -78(3) 2_665 . . . ?
C4' N1 C4' C5' 0.000(2) 3_575 . . . ?
C4' N1 C4' C5' -62.3(8) 2_665 . . . ?
C4' N1 C4' C5' 62.3(8) 4_465 . . . ?
Zn1 N1 C4' C5' 180.000(1) . . . . ?
C4 N1 C4' C4' -23.8(11) 4_465 . . 4_465 ?
C4 N1 C4' C4' 16(3) . . . 4_465 ?
C4 N1 C4' C4' -100.8(12) 3_575 . . 4_465 ?
C4 N1 C4' C4' -141(2) 2_665 . . 4_465 ?
C4' N1 C4' C4' -62.3(8) 3_575 . . 4_465 ?
C4' N1 C4' C4' -124.6(17) 2_665 . . 4_465 ?
Zn1 N1 C4' C4' 117.7(8) . . . 4_465 ?
C4 N1 C4' C4' 100.8(12) 4_465 . . 2_665 ?
C4 N1 C4' C4' 141(2) . . . 2_665 ?
C4 N1 C4' C4' 23.8(11) 3_575 . . 2_665 ?
C4 N1 C4' C4' -16(3) 2_665 . . 2_665 ?
C4' N1 C4' C4' 62.3(8) 3_575 . . 2_665 ?
C4' N1 C4' C4' 124.6(17) 4_465 . . 2_665 ?
Zn1 N1 C4' C4' -117.7(8) . . . 2_665 ?
N1 C4' C5' C6 0.000(3) . . . . ?
C4' C4' C5' C6 45.000(4) 4_465 . . . ?
C4' C4' C5' C6 -45.000(6) 2_665 . . . ?
N1 C4' C5' C5' 45.000(3) . . . 2_665 ?
C4' C4' C5' C5' 90.001(6) 4_465 . . 2_665 ?
C4' C4' C5' C5' 0.000(5) 2_665 . . 2_665 ?
N1 C4' C5' C5' -45.000(4) . . . 4_465 ?
C4' C4' C5' C5' 0.000(3) 4_465 . . 4_465 ?
C4' C4' C5' C5' -90.001(7) 2_665 . . 4_465 ?
C4 C5 C6 C5 61.5(10) . . . 2_665 ?
C5 C5 C6 C5 123(2) 4_465 . . 2_665 ?
C4 C5 C6 C5 0.000(8) . . . 3_575 ?
C5 C5 C6 C5 61.5(10) 4_465 . . 3_575 ?
C5 C5 C6 C5 -61.5(10) 2_665 . . 3_575 ?
C4 C5 C6 C5 -61.5(10) . . . 4_465 ?
C5 C5 C6 C5 -123(2) 2_665 . . 4_465 ?
C4 C5 C6 C5' 37.7(10) . . . 2_665 ?
C5 C5 C6 C5' 99.2(17) 4_465 . . 2_665 ?
C5 C5 C6 C5' -23.8(12) 2_665 . . 2_665 ?
C4 C5 C6 C5' 78(3) . . . . ?
C5 C5 C6 C5' 140(3) 4_465 . . . ?
C5 C5 C6 C5' 17(4) 2_665 . . . ?
C4 C5 C6 C5' -78(3) . . . 4_465 ?
C5 C5 C6 C5' -17(4) 4_465 . . 4_465 ?
C5 C5 C6 C5' -140(2) 2_665 . . 4_465 ?
C4 C5 C6 C5' -37.7(10) . . . 3_575 ?
C5 C5 C6 C5' 23.8(11) 4_465 . . 3_575 ?
C5 C5 C6 C5' -99.2(17) 2_665 . . 3_575 ?
C4 C5 C6 C7 180.000(7) . . . 2_665 ?
C5 C5 C6 C7 -118.5(10) 4_465 . . 2_665 ?
C5 C5 C6 C7 118.5(10) 2_665 . . 2_665 ?
C4 C5 C6 C7 152.1(14) . . . . ?
C5 C5 C6 C7 -146(2) 4_465 . . . ?
C5 C5 C6 C7 90.6(13) 2_665 . . . ?
C4 C5 C6 C7 -152.1(14) . . . 3_575 ?
C5 C5 C6 C7 -90.6(13) 4_465 . . 3_575 ?
C5 C5 C6 C7 146(2) 2_665 . . 3_575 ?
C4 C5 C6 C7 180.000(8) . . . 4_465 ?
C5 C5 C6 C7 -118.5(10) 4_465 . . 4_465 ?
C5 C5 C6 C7 118.5(10) 2_665 . . 4_465 ?
C4' C5' C6 C5 77(3) . . . 2_665 ?
C5' C5' C6 C5 15(4) 2_665 . . 2_665 ?
C5' C5' C6 C5 138(3) 4_465 . . 2_665 ?
C4' C5' C6 C5 37.4(10) . . . 3_575 ?
C5' C5' C6 C5 -24.5(12) 2_665 . . 3_575 ?
C5' C5' C6 C5 99.3(17) 4_465 . . 3_575 ?
C4' C5' C6 C5 -37.4(10) . . . 4_465 ?
C5' C5' C6 C5 -99.3(17) 2_665 . . 4_465 ?
C5' C5' C6 C5 24.5(12) 4_465 . . 4_465 ?
C4' C5' C6 C5 -77(3) . . . . ?
C5' C5' C6 C5 -138(3) 2_665 . . . ?
C5' C5' C6 C5 -15(4) 4_465 . . . ?
C4' C5' C6 C5' 61.9(10) . . . 2_665 ?
C5' C5' C6 C5' 124(2) 4_465 . . 2_665 ?
C4' C5' C6 C5' -61.9(10) . . . 4_465 ?
C5' C5' C6 C5' -124(2) 2_665 . . 4_465 ?
C4' C5' C6 C5' 0.000(3) . . . 3_575 ?
C5' C5' C6 C5' -61.9(10) 2_665 . . 3_575 ?
C5' C5' C6 C5' 61.9(10) 4_465 . . 3_575 ?
C4' C5' C6 C7 155.1(18) . . . 2_665 ?
C5' C5' C6 C7 93.3(14) 2_665 . . 2_665 ?
C5' C5' C6 C7 -143(3) 4_465 . . 2_665 ?
C4' C5' C6 C7 162.8(8) . . . . ?
C5' C5' C6 C7 100.9(10) 2_665 . . . ?
C5' C5' C6 C7 -135.3(15) 4_465 . . . ?
C4' C5' C6 C7 -155.1(18) . . . 3_575 ?
C5' C5' C6 C7 143(3) 2_665 . . 3_575 ?
C5' C5' C6 C7 -93.3(14) 4_465 . . 3_575 ?
C4' C5' C6 C7 -162.8(8) . . . 4_465 ?
C5' C5' C6 C7 135.3(15) 2_665 . . 4_465 ?
C5' C5' C6 C7 -100.9(10) 4_465 . . 4_465 ?
C5 C6 C7 C7 -132.4(3) 2_665 . . 2_665 ?
C5 C6 C7 C7 -57.1(10) 3_575 . . 2_665 ?
C5 C6 C7 C7 47.6(3) 4_465 . . 2_665 ?
C5 C6 C7 C7 152.3(13) . . . 2_665 ?
C5' C6 C7 C7 -94.4(5) 2_665 . . 2_665 ?
C5' C6 C7 C7 -170.5(7) . . . 2_665 ?
C5' C6 C7 C7 108.7(19) 4_465 . . 2_665 ?
C5' C6 C7 C7 -13.6(14) 3_575 . . 2_665 ?
C7 C6 C7 C7 47.6(3) 3_575 . . 2_665 ?
C7 C6 C7 C7 95.1(5) 4_465 . . 2_665 ?
C5 C6 C7 C7 132.4(3) 2_665 . . 4_465 ?
C5 C6 C7 C7 -152.3(13) 3_575 . . 4_465 ?
C5 C6 C7 C7 -47.6(3) 4_465 . . 4_465 ?
C5 C6 C7 C7 57.1(10) . . . 4_465 ?
C5' C6 C7 C7 170.5(7) 2_665 . . 4_465 ?
C5' C6 C7 C7 94.4(5) . . . 4_465 ?
C5' C6 C7 C7 13.6(14) 4_465 . . 4_465 ?
C5' C6 C7 C7 -108.7(19) 3_575 . . 4_465 ?
C7 C6 C7 C7 -95.1(5) 2_665 . . 4_465 ?
C7 C6 C7 C7 -47.6(3) 3_575 . . 4_465 ?
C5 C6 C7 C7 180.00(2) 2_665 . . 11 ?
C5 C6 C7 C7 -104.7(11) 3_575 . . 11 ?
C5 C6 C7 C7 0.00(3) 4_465 . . 11 ?
C5 C6 C7 C7 104.7(11) . . . 11 ?
C5' C6 C7 C7 -141.9(6) 2_665 . . 11 ?
C5' C6 C7 C7 141.9(5) . . . 11 ?
C5' C6 C7 C7 61.1(16) 4_465 . . 11 ?
C5' C6 C7 C7 -61.1(17) 3_575 . . 11 ?
C7 C6 C7 C7 -47.6(3) 2_665 . . 11 ?
C7 C6 C7 C7 0.000(19) 3_575 . . 11 ?
C7 C6 C7 C7 47.6(2) 4_465 . . 11 ?
C5 C6 C7 C7 180.000(6) 2_665 . . 3_575 ?
C5 C6 C7 C7 -104.7(11) 3_575 . . 3_575 ?
C5 C6 C7 C7 0.000(6) 4_465 . . 3_575 ?
C5 C6 C7 C7 104.7(11) . . . 3_575 ?
C5' C6 C7 C7 -141.9(6) 2_665 . . 3_575 ?
C5' C6 C7 C7 141.9(6) . . . 3_575 ?
C5' C6 C7 C7 61.1(16) 4_465 . . 3_575 ?
C5' C6 C7 C7 -61.1(16) 3_575 . . 3_575 ?
C7 C6 C7 C7 -47.6(3) 2_665 . . 3_575 ?
C7 C6 C7 C7 47.6(3) 4_465 . . 3_575 ?
C5 C6 C7 C7 -149.1(8) 2_665 . . 12_665 ?
C5 C6 C7 C7 -73.8(14) 3_575 . . 12_665 ?
C5 C6 C7 C7 30.9(8) 4_465 . . 12_665 ?
C5 C6 C7 C7 135.7(14) . . . 12_665 ?
C5' C6 C7 C7 -111.0(10) 2_665 . . 12_665 ?
C5' C6 C7 C7 172.9(10) . . . 12_665 ?
C5' C6 C7 C7 92.1(18) 4_465 . . 12_665 ?
C5' C6 C7 C7 -30.2(19) 3_575 . . 12_665 ?
C7 C6 C7 C7 -16.6(9) 2_665 . . 12_665 ?
C7 C6 C7 C7 30.9(8) 3_575 . . 12_665 ?
C7 C6 C7 C7 78.5(8) 4_465 . . 12_665 ?
C5 C6 C7 C7 149.1(8) 2_665 . . 10_465 ?
C5 C6 C7 C7 -135.7(14) 3_575 . . 10_465 ?
C5 C6 C7 C7 -30.9(8) 4_465 . . 10_465 ?
C5 C6 C7 C7 73.8(14) . . . 10_465 ?
C5' C6 C7 C7 -172.9(10) 2_665 . . 10_465 ?
C5' C6 C7 C7 111.0(10) . . . 10_465 ?
C5' C6 C7 C7 30.2(19) 4_465 . . 10_465 ?
C5' C6 C7 C7 -92.1(18) 3_575 . . 10_465 ?
C7 C6 C7 C7 -78.5(8) 2_665 . . 10_465 ?
C7 C6 C7 C7 -30.9(8) 3_575 . . 10_465 ?
C7 C6 C7 C7 16.6(9) 4_465 . . 10_465 ?
C5 C6 C7 C7 180.000(3) 2_665 . . 9_575 ?
C5 C6 C7 C7 -104.7(11) 3_575 . . 9_575 ?
C5 C6 C7 C7 0.000(6) 4_465 . . 9_575 ?
C5 C6 C7 C7 104.7(11) . . . 9_575 ?
C5' C6 C7 C7 -141.9(6) 2_665 . . 9_575 ?
C5' C6 C7 C7 141.9(6) . . . 9_575 ?
C5' C6 C7 C7 61.1(16) 4_465 . . 9_575 ?
C5' C6 C7 C7 -61.1(16) 3_575 . . 9_575 ?
C7 C6 C7 C7 -47.6(3) 2_665 . . 9_575 ?
C7 C6 C7 C7 0.000(3) 3_575 . . 9_575 ?
C7 C6 C7 C7 47.6(3) 4_465 . . 9_575 ?

# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.024 0.423 0.142 1365.3 300.1
_platon_squeeze_details          
;
;


_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.33
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.809
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.113
