# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

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

data_Zn
_database_code_depnum_ccdc_archive 'CCDC 1038426'
_audit_update_record             
;
2014-12-09 deposited with the CCDC.
2015-03-04 downloaded from the CCDC.
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.076 0.500 1.000 277 50 ' '
2 0.215 -0.012 0.732 9 0 ' '
3 0.785 0.012 0.268 9 0 ' '
_platon_squeeze_details          
;
;
_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H17 N O4 Zn, 0.5(C20 H16 N2)'
_chemical_formula_sum            'C37 H25 N2 O4 Zn'
_chemical_formula_weight         626.98

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'
'-x, -y, -z'

_cell_length_a                   9.8824(7)
_cell_length_b                   11.5480(8)
_cell_length_c                   15.6480(11)
_cell_angle_alpha                89.784(3)
_cell_angle_beta                 76.441(3)
_cell_angle_gamma                75.603(3)
_cell_volume                     1678.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    1809
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      27.60

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_F_000             646
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.25
_exptl_absorpt_coefficient_mu    0.771
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.737
_exptl_absorpt_correction_T_max  0.825
_exptl_absorpt_process_details   multi-scan
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(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            8058
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_v_R_equivalents   ?
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.278
_diffrn_reflns_theta_max         27.942
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8032
_reflns_number_gt                7138
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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-2014/6 (Sheldrick, 2014)'
_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)+(0.0486P)²+1.2939P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8032
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.0964
_refine_ls_wR_factor_gt          0.0930
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.091
_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_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 0.15965(2) 0.97354(2) -0.02325(2) 0.00934(7) Uani 1 1 d . . . . .
O1 O 0.16025(16) 0.85651(13) 0.07343(9) 0.0239(3) Uani 1 1 d . . . . .
O2 O -0.07859(16) 0.89373(13) 0.09997(9) 0.0290(3) Uani 1 1 d . . . . .
O5 O -0.11733(14) 0.14338(13) 0.10536(9) 0.0221(3) Uani 1 1 d . . . . .
O6 O 0.12352(14) 0.10575(12) 0.07072(9) 0.0211(3) Uani 1 1 d . . . . .
N1 N 0.36558(16) 0.96364(13) -0.08870(9) 0.0147(3) Uani 1 1 d . . . . .
C21 C 0.00022(19) 0.15542(15) 0.11732(11) 0.0136(3) Uani 1 1 d . . . . .
C22 C -0.00642(19) 0.23526(15) 0.19481(11) 0.0144(3) Uani 1 1 d . . . . .
C23 C 0.10768(19) 0.28499(16) 0.19600(11) 0.0164(3) Uani 1 1 d . . . . .
H23 H 0.1868 0.2710 0.1479 0.020 Uiso 1 1 calc R U . . .
C24 C 0.1042(2) 0.35543(16) 0.26851(12) 0.0170(3) Uani 1 1 d . . . . .
H24 H 0.1799 0.3900 0.2682 0.020 Uiso 1 1 calc R U . . .
C25 C -0.0122(2) 0.37474(15) 0.34192(11) 0.0148(3) Uani 1 1 d . . . . .
C26 C -0.1250(2) 0.32375(18) 0.34075(12) 0.0233(4) Uani 1 1 d . . . . .
H26 H -0.2024 0.3351 0.3897 0.028 Uiso 1 1 calc R U . . .
C27 C -0.1236(2) 0.25591(18) 0.26709(12) 0.0220(4) Uani 1 1 d . . . . .
H27 H -0.2013 0.2244 0.2663 0.026 Uiso 1 1 calc R U . . .
C28 C -0.00960(19) 0.44284(15) 0.42264(11) 0.0146(3) Uani 1 1 d . . . . .
C29 C 0.0266(2) 0.61163(15) 0.49691(11) 0.0157(3) Uani 1 1 d . . . . .
H29 H 0.0453 0.6868 0.4946 0.019 Uiso 1 1 calc R U . . .
C30 C 0.01652(19) 0.55710(15) 0.41991(11) 0.0143(3) Uani 1 1 d . . . . .
C35 C 0.4286(2) 1.0510(2) -0.07818(13) 0.0267(4) Uani 1 1 d . . . . .
H35 H 0.3856 1.1068 -0.0308 0.032 Uiso 1 1 calc R U . . .
C36 C 0.5549(2) 1.0620(2) -0.13465(14) 0.0304(5) Uani 1 1 d . . . . .
H36 H 0.5964 1.1228 -0.1240 0.036 Uiso 1 1 calc R U . . .
C37 C 0.6198(2) 0.98163(18) -0.20764(12) 0.0198(4) Uani 1 1 d . . . . .
C38 C 0.7449(2) 0.99977(18) -0.27294(13) 0.0231(4) Uani 1 1 d . . . . .
H38 H 0.8004 1.0454 -0.2558 0.028 Uiso 1 1 calc R U . . .
C39 C 0.5570(2) 0.88829(17) -0.21598(13) 0.0214(4) Uani 1 1 d . . . . .
H39 H 0.5993 0.8298 -0.2617 0.026 Uiso 1 1 calc R U . . .
C40 C 0.4318(2) 0.88270(16) -0.15620(12) 0.0189(4) Uani 1 1 d . . . . .
H40 H 0.3914 0.8197 -0.1631 0.023 Uiso 1 1 calc R U . . .
C51 C 0.02528(19) 0.62624(15) 0.33843(10) 0.0139(3) Uani 1 1 d . . . . .
C52 C 0.1541(2) 0.64707(19) 0.29302(13) 0.0253(4) Uani 1 1 d . . . . .
H52 H 0.2375 0.6156 0.3120 0.030 Uiso 1 1 calc R U . . .
C53 C 0.0396(2) 0.84429(15) 0.11570(11) 0.0170(3) Uani 1 1 d . . . . .
C54 C 0.0367(2) 0.76465(15) 0.19193(11) 0.0158(3) Uani 1 1 d . . . . .
C55 C -0.0925(2) 0.7434(2) 0.23728(14) 0.0313(5) Uani 1 1 d . . . . .
H55 H -0.1764 0.7766 0.2192 0.038 Uiso 1 1 calc R U . . .
C56 C -0.0974(2) 0.6728(2) 0.30963(14) 0.0309(5) Uani 1 1 d . . . . .
H56 H -0.1839 0.6570 0.3386 0.037 Uiso 1 1 calc R U . . .
C57 C 0.1601(2) 0.71446(18) 0.21936(13) 0.0232(4) Uani 1 1 d . . . . .
H57 H 0.2478 0.7259 0.1883 0.028 Uiso 1 1 calc R U . . .
C68 C 0.7829(2) 0.95394(17) -0.35583(12) 0.0196(4) Uani 1 1 d . . . . .
H68 H 0.7322 0.9015 -0.3694 0.024 Uiso 1 1 calc R U . . .
C69 C 0.89597(19) 0.97731(16) -0.42772(12) 0.0180(4) Uani 1 1 d . . . . .
C70 C 0.9021(2) 0.93953(17) -0.51398(12) 0.0203(4) Uani 1 1 d . . . . .
H70 H 0.8364 0.8986 -0.5235 0.024 Uiso 1 1 calc R U . . .
C71 C 0.9965(2) 1.03820(18) -0.41492(12) 0.0213(4) Uani 1 1 d . . . . .
H71 H 0.9950 1.0637 -0.3583 0.026 Uiso 1 1 calc R U . . .
N3 N 0.4797(3) 0.36877(19) 0.29515(17) 0.0476(6) Uani 1 1 d . . . . .
C1 C 0.5466(4) 0.4372(3) 0.2420(2) 0.0568(8) Uani 1 1 d . . . . .
H1 H 0.5889 0.4080 0.1841 0.068 Uiso 1 1 calc R U . . .
C2 C 0.5582(3) 0.5479(3) 0.2658(2) 0.0530(7) Uani 1 1 d . . . . .
H2 H 0.6073 0.5905 0.2245 0.064 Uiso 1 1 calc R U . . .
C3 C 0.4985(3) 0.5954(2) 0.3492(2) 0.0431(6) Uani 1 1 d . . . . .
C4 C 0.4282(3) 0.5259(2) 0.40724(18) 0.0421(6) Uani 1 1 d . . . . .
H4 H 0.3864 0.5535 0.4656 0.051 Uiso 1 1 calc R U . . .
C5 C 0.4205(3) 0.4138(2) 0.37751(19) 0.0421(6) Uani 1 1 d . . . . .
H5 H 0.3719 0.3689 0.4171 0.051 Uiso 1 1 calc R U . . .
C6 C 0.5118(3) 0.7173(2) 0.3699(2) 0.0434(6) Uani 1 1 d . . . . .
H6 H 0.5533 0.7580 0.3238 0.052 Uiso 1 1 calc R U . . .
C7 C 0.4697(3) 0.7704(2) 0.4477(2) 0.0451(6) Uani 1 1 d . . . . .
H7 H 0.4240 0.7306 0.4928 0.054 Uiso 1 1 calc R U . . .
C8 C 0.4875(3) 0.8889(2) 0.4718(2) 0.0420(6) Uani 1 1 d . . . . .
C9 C 0.4399(3) 0.9269(2) 0.5596(2) 0.0444(6) Uani 1 1 d . . . . .
H9 H 0.3992 0.8786 0.6002 0.053 Uiso 1 1 calc R U . . .
C10 C 0.5479(3) 0.9633(2) 0.4121(2) 0.0444(6) Uani 1 1 d . . . . .
H10 H 0.5802 0.9389 0.3526 0.053 Uiso 1 1 calc R U . . .


_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 2.0248(13) . ?
Zn1 N1 2.0277(15) . ?
Zn1 O6 2.0299(13) 1_565 ?
Zn1 O5 2.0480(12) 2_565 ?
Zn1 O2 2.0638(13) 2_575 ?
Zn1 Zn1 2.9712(4) 2_575 ?
O1 C53 1.262(2) . ?
O2 C53 1.246(2) . ?
O2 Zn1 2.0638(13) 2_575 ?
O5 C21 1.260(2) . ?
O5 Zn1 2.0480(12) 2_565 ?
O6 C21 1.259(2) . ?
O6 Zn1 2.0300(13) 1_545 ?
N1 C35 1.340(2) . ?
N1 C40 1.340(2) . ?
C21 C22 1.505(2) . ?
C22 C27 1.389(3) . ?
C22 C23 1.390(2) . ?
C23 C24 1.387(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.396(2) . ?
C24 H24 0.9300 . ?
C25 C26 1.388(3) . ?
C25 C28 1.499(2) . ?
C26 C27 1.392(2) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.399(2) 2_566 ?
C28 C30 1.405(2) . ?
C29 C30 1.397(2) . ?
C29 C28 1.398(2) 2_566 ?
C29 H29 0.9300 . ?
C30 C51 1.499(2) . ?
C35 C36 1.384(3) . ?
C35 H35 0.9300 . ?
C36 C37 1.395(3) . ?
C36 H36 0.9300 . ?
C37 C39 1.391(3) . ?
C37 C38 1.467(2) . ?
C38 C68 1.335(3) . ?
C38 H38 0.9300 . ?
C39 C40 1.381(2) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C51 C56 1.376(3) . ?
C51 C52 1.382(3) . ?
C52 C57 1.386(3) . ?
C52 H52 0.9300 . ?
C53 C54 1.503(2) . ?
C54 C57 1.378(3) . ?
C54 C55 1.387(3) . ?
C55 C56 1.391(3) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
C68 C69 1.464(2) . ?
C68 H68 0.9300 . ?
C69 C71 1.401(3) . ?
C69 C70 1.403(3) . ?
C70 C71 1.382(3) 2_774 ?
C70 H70 0.9300 . ?
C71 C70 1.382(3) 2_774 ?
C71 H71 0.9300 . ?
N3 C1 1.322(4) . ?
N3 C5 1.332(4) . ?
C1 C2 1.372(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.355(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.389(4) . ?
C3 C6 1.490(3) . ?
C4 C5 1.402(4) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.293(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.483(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.379(4) . ?
C8 C10 1.398(4) . ?
C9 C10 1.387(4) 2_676 ?
C9 H9 0.9300 . ?
C10 C9 1.387(4) 2_676 ?
C10 H10 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 N1 109.08(6) . . ?
O1 Zn1 O6 87.80(6) . 1_565 ?
N1 Zn1 O6 101.83(6) . 1_565 ?
O1 Zn1 O5 91.86(6) . 2_565 ?
N1 Zn1 O5 97.74(6) . 2_565 ?
O6 Zn1 O5 159.41(6) 1_565 2_565 ?
O1 Zn1 O2 158.65(6) . 2_575 ?
N1 Zn1 O2 92.24(6) . 2_575 ?
O6 Zn1 O2 86.62(6) 1_565 2_575 ?
O5 Zn1 O2 86.27(6) 2_565 2_575 ?
O1 Zn1 Zn1 88.10(4) . 2_575 ?
N1 Zn1 Zn1 162.18(4) . 2_575 ?
O6 Zn1 Zn1 82.98(4) 1_565 2_575 ?
O5 Zn1 Zn1 76.43(4) 2_565 2_575 ?
O2 Zn1 Zn1 70.77(4) 2_575 2_575 ?
C53 O1 Zn1 116.96(12) . . ?
C53 O2 Zn1 138.24(13) . 2_575 ?
C21 O5 Zn1 130.89(12) . 2_565 ?
C21 O6 Zn1 123.11(11) . 1_545 ?
C35 N1 C40 117.31(15) . . ?
C35 N1 Zn1 121.06(13) . . ?
C40 N1 Zn1 120.30(12) . . ?
O6 C21 O5 125.90(16) . . ?
O6 C21 C22 116.72(15) . . ?
O5 C21 C22 117.37(15) . . ?
C27 C22 C23 119.49(16) . . ?
C27 C22 C21 120.34(16) . . ?
C23 C22 C21 120.12(15) . . ?
C24 C23 C22 120.36(16) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 120.37(16) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C26 C25 C24 119.00(16) . . ?
C26 C25 C28 120.94(16) . . ?
C24 C25 C28 119.94(16) . . ?
C25 C26 C27 120.70(17) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C22 C27 C26 120.04(17) . . ?
C22 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C30 118.54(15) 2_566 . ?
C29 C28 C25 118.88(15) 2_566 . ?
C30 C28 C25 122.50(15) . . ?
C30 C29 C28 122.29(15) . 2_566 ?
C30 C29 H29 118.9 . . ?
C28 C29 H29 118.9 2_566 . ?
C29 C30 C28 119.16(15) . . ?
C29 C30 C51 118.41(15) . . ?
C28 C30 C51 122.32(15) . . ?
N1 C35 C36 122.96(18) . . ?
N1 C35 H35 118.5 . . ?
C36 C35 H35 118.5 . . ?
C35 C36 C37 119.79(18) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C39 C37 C36 116.80(17) . . ?
C39 C37 C38 122.89(17) . . ?
C36 C37 C38 120.27(17) . . ?
C68 C38 C37 123.16(18) . . ?
C68 C38 H38 118.4 . . ?
C37 C38 H38 118.4 . . ?
C40 C39 C37 119.81(17) . . ?
C40 C39 H39 120.1 . . ?
C37 C39 H39 120.1 . . ?
N1 C40 C39 123.17(17) . . ?
N1 C40 H40 118.4 . . ?
C39 C40 H40 118.4 . . ?
C56 C51 C52 119.30(16) . . ?
C56 C51 C30 119.63(16) . . ?
C52 C51 C30 121.04(16) . . ?
C51 C52 C57 120.57(18) . . ?
C51 C52 H52 119.7 . . ?
C57 C52 H52 119.7 . . ?
O2 C53 O1 125.38(16) . . ?
O2 C53 C54 116.78(16) . . ?
O1 C53 C54 117.84(16) . . ?
C57 C54 C55 119.05(16) . . ?
C57 C54 C53 121.10(16) . . ?
C55 C54 C53 119.83(17) . . ?
C54 C55 C56 120.40(19) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C51 C56 C55 120.23(19) . . ?
C51 C56 H56 119.9 . . ?
C55 C56 H56 119.9 . . ?
C54 C57 C52 120.38(18) . . ?
C54 C57 H57 119.8 . . ?
C52 C57 H57 119.8 . . ?
C38 C68 C69 127.00(18) . . ?
C38 C68 H68 116.5 . . ?
C69 C68 H68 116.5 . . ?
C71 C69 C70 118.22(16) . . ?
C71 C69 C68 123.21(17) . . ?
C70 C69 C68 118.55(17) . . ?
C71 C70 C69 121.47(17) 2_774 . ?
C71 C70 H70 119.3 2_774 . ?
C69 C70 H70 119.3 . . ?
C70 C71 C69 120.30(18) 2_774 . ?
C70 C71 H71 119.9 2_774 . ?
C69 C71 H71 119.9 . . ?
C1 N3 C5 115.6(2) . . ?
N3 C1 C2 125.1(3) . . ?
N3 C1 H1 117.5 . . ?
C2 C1 H1 117.5 . . ?
C3 C2 C1 120.3(3) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 116.5(2) . . ?
C2 C3 C6 117.5(3) . . ?
C4 C3 C6 126.0(3) . . ?
C3 C4 C5 119.7(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
N3 C5 C4 123.0(3) . . ?
N3 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C7 C6 C3 124.5(3) . . ?
C7 C6 H6 117.7 . . ?
C3 C6 H6 117.7 . . ?
C6 C7 C8 126.1(3) . . ?
C6 C7 H7 116.9 . . ?
C8 C7 H7 116.9 . . ?
C9 C8 C10 118.7(2) . . ?
C9 C8 C7 116.7(3) . . ?
C10 C8 C7 124.7(3) . . ?
C8 C9 C10 120.5(3) . 2_676 ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 2_676 . ?
C9 C10 C8 120.8(3) 2_676 . ?
C9 C10 H10 119.6 2_676 . ?
C8 C10 H10 119.6 . . ?

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
Zn1 O6 C21 O5 -10.2(3) 1_545 . . . ?
Zn1 O6 C21 C22 169.12(11) 1_545 . . . ?
Zn1 O5 C21 O6 10.4(3) 2_565 . . . ?
Zn1 O5 C21 C22 -168.94(11) 2_565 . . . ?
O6 C21 C22 C27 -154.94(18) . . . . ?
O5 C21 C22 C27 24.4(2) . . . . ?
O6 C21 C22 C23 22.4(2) . . . . ?
O5 C21 C22 C23 -158.19(17) . . . . ?
C27 C22 C23 C24 -0.5(3) . . . . ?
C21 C22 C23 C24 -177.87(16) . . . . ?
C22 C23 C24 C25 1.6(3) . . . . ?
C23 C24 C25 C26 -0.8(3) . . . . ?
C23 C24 C25 C28 175.17(16) . . . . ?
C24 C25 C26 C27 -1.0(3) . . . . ?
C28 C25 C26 C27 -176.98(18) . . . . ?
C23 C22 C27 C26 -1.4(3) . . . . ?
C21 C22 C27 C26 176.02(18) . . . . ?
C25 C26 C27 C22 2.1(3) . . . . ?
C26 C25 C28 C29 52.6(3) . . . 2_566 ?
C24 C25 C28 C29 -123.30(19) . . . 2_566 ?
C26 C25 C28 C30 -130.7(2) . . . . ?
C24 C25 C28 C30 53.4(2) . . . . ?
C28 C29 C30 C28 -0.9(3) 2_566 . . . ?
C28 C29 C30 C51 175.47(17) 2_566 . . . ?
C29 C28 C30 C29 0.9(3) 2_566 . . . ?
C25 C28 C30 C29 -175.83(17) . . . . ?
C29 C28 C30 C51 -175.35(17) 2_566 . . . ?
C25 C28 C30 C51 7.9(3) . . . . ?
C40 N1 C35 C36 1.7(3) . . . . ?
Zn1 N1 C35 C36 -165.20(19) . . . . ?
N1 C35 C36 C37 1.8(4) . . . . ?
C35 C36 C37 C39 -4.3(3) . . . . ?
C35 C36 C37 C38 173.6(2) . . . . ?
C39 C37 C38 C68 20.6(3) . . . . ?
C36 C37 C38 C68 -157.1(2) . . . . ?
C36 C37 C39 C40 3.6(3) . . . . ?
C38 C37 C39 C40 -174.20(19) . . . . ?
C35 N1 C40 C39 -2.4(3) . . . . ?
Zn1 N1 C40 C39 164.55(15) . . . . ?
C37 C39 C40 N1 -0.3(3) . . . . ?
C29 C30 C51 C56 -105.9(2) . . . . ?
C28 C30 C51 C56 70.4(2) . . . . ?
C29 C30 C51 C52 72.2(2) . . . . ?
C28 C30 C51 C52 -111.5(2) . . . . ?
C56 C51 C52 C57 0.2(3) . . . . ?
C30 C51 C52 C57 -177.88(18) . . . . ?
Zn1 O2 C53 O1 -10.6(3) 2_575 . . . ?
Zn1 O2 C53 C54 168.84(14) 2_575 . . . ?
Zn1 O1 C53 O2 3.7(2) . . . . ?
Zn1 O1 C53 C54 -175.71(11) . . . . ?
O2 C53 C54 C57 -174.23(18) . . . . ?
O1 C53 C54 C57 5.2(3) . . . . ?
O2 C53 C54 C55 4.0(3) . . . . ?
O1 C53 C54 C55 -176.51(19) . . . . ?
C57 C54 C55 C56 0.2(3) . . . . ?
C53 C54 C55 C56 -178.0(2) . . . . ?
C52 C51 C56 C55 -2.1(3) . . . . ?
C30 C51 C56 C55 176.0(2) . . . . ?
C54 C55 C56 C51 1.9(4) . . . . ?
C55 C54 C57 C52 -2.2(3) . . . . ?
C53 C54 C57 C52 176.12(18) . . . . ?
C51 C52 C57 C54 1.9(3) . . . . ?
C37 C38 C68 C69 173.06(19) . . . . ?
C38 C68 C69 C71 10.5(3) . . . . ?
C38 C68 C69 C70 -167.9(2) . . . . ?
C71 C69 C70 C71 -0.4(3) . . . 2_774 ?
C68 C69 C70 C71 178.13(18) . . . 2_774 ?
C70 C69 C71 C70 0.4(3) . . . 2_774 ?
C68 C69 C71 C70 -178.06(18) . . . 2_774 ?
C5 N3 C1 C2 0.0(5) . . . . ?
N3 C1 C2 C3 -0.1(5) . . . . ?
C1 C2 C3 C4 0.6(4) . . . . ?
C1 C2 C3 C6 -178.4(3) . . . . ?
C2 C3 C4 C5 -0.9(4) . . . . ?
C6 C3 C4 C5 178.0(2) . . . . ?
C1 N3 C5 C4 -0.4(4) . . . . ?
C3 C4 C5 N3 0.9(4) . . . . ?
C2 C3 C6 C7 -174.7(3) . . . . ?
C4 C3 C6 C7 6.3(4) . . . . ?
C3 C6 C7 C8 176.8(2) . . . . ?
C6 C7 C8 C9 -177.4(3) . . . . ?
C6 C7 C8 C10 2.9(4) . . . . ?
C10 C8 C9 C10 -0.2(4) . . . 2_676 ?
C7 C8 C9 C10 -179.9(2) . . . 2_676 ?
C9 C8 C10 C9 0.2(4) . . . 2_676 ?
C7 C8 C10 C9 179.9(2) . . . 2_676 ?

_refine_diff_density_max         1.772
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.076

_shelxl_version_number           2014/6



