# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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 1441331'
_audit_update_record             
;
2015-12-09 deposited with the CCDC.
2016-01-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H46 N14 O14 Zn2'
_chemical_formula_weight         1341.87

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   30.8851(18)
_cell_length_b                   17.4665(10)
_cell_length_c                   20.3272(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 127.705(6)
_cell_angle_gamma                90.00
_cell_volume                     8675.6(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    9944
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      24.24

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.027
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2752
_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8880
_exptl_absorpt_correction_T_max  0.8984
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31872
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.22
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7625
_reflns_number_gt                5463
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 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)+(0.1511P)²+57.4271P] 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         7625
_refine_ls_number_parameters     403
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1326
_refine_ls_R_factor_gt           0.1108
_refine_ls_wR_factor_ref         0.3102
_refine_ls_wR_factor_gt          0.2973
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.106
_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
C1 C 0.3300(3) 0.9261(4) 0.5864(5) 0.062(2) Uani 1 1 d . . .
C2 C 0.3041(3) 1.0020(3) 0.5582(5) 0.091(3) Uani 1 1 d G . .
C3 C 0.2630(5) 1.0172(4) 0.4745(5) 0.33(2) Uani 1 1 d G . .
H3 H 0.2499 0.9782 0.4355 0.392 Uiso 1 1 calc R . .
C4 C 0.2415(5) 1.0906(5) 0.4493(5) 0.44(3) Uani 1 1 d G . .
H4 H 0.2141 1.1008 0.3934 0.529 Uiso 1 1 calc R . .
C5 C 0.2612(4) 1.1488(3) 0.5077(6) 0.148(6) Uani 1 1 d G . .
C6 C 0.3022(5) 1.1337(4) 0.5914(6) 0.148(7) Uani 1 1 d G . .
H6 H 0.3153 1.1726 0.6304 0.178 Uiso 1 1 calc R . .
C7 C 0.3237(4) 1.0602(4) 0.6166(4) 0.138(6) Uani 1 1 d G . .
H7 H 0.3512 1.0501 0.6725 0.166 Uiso 1 1 calc R . .
C8 C 0.3949(3) 0.7062(4) 0.7022(5) 0.060(2) Uani 1 1 d . . .
C9 C 0.4182(3) 0.6537(4) 0.7741(5) 0.0511(18) Uani 1 1 d . . .
C10 C 0.4720(2) 0.6288(4) 0.8229(4) 0.0488(17) Uani 1 1 d . . .
H10 H 0.4948 0.6450 0.8103 0.059 Uiso 1 1 calc R . .
C11 C 0.4923(3) 0.5812(4) 0.8888(5) 0.057(2) Uani 1 1 d . . .
H11 H 0.5283 0.5644 0.9198 0.069 Uiso 1 1 calc R . .
C12 C 0.4595(3) 0.5576(5) 0.9099(7) 0.094(4) Uani 1 1 d . . .
C13 C 0.4051(4) 0.5791(8) 0.8621(9) 0.161(8) Uani 1 1 d . . .
H13 H 0.3825 0.5629 0.8752 0.193 Uiso 1 1 calc R . .
C14 C 0.3851(4) 0.6262(7) 0.7934(9) 0.147(7) Uani 1 1 d . . .
H14 H 0.3483 0.6396 0.7594 0.176 Uiso 1 1 calc R . .
C15 C 0.5582(3) 1.0616(5) 0.6153(5) 0.069(2) Uani 1 1 d . . .
C16 C 0.4205(3) 0.9211(5) 0.5498(5) 0.085(3) Uani 1 1 d . . .
H16 H 0.3842 0.9363 0.5117 0.102 Uiso 1 1 calc R . .
C17 C 0.4592(3) 0.9675(5) 0.5599(6) 0.093(4) Uani 1 1 d . . .
H17 H 0.4494 1.0124 0.5292 0.111 Uiso 1 1 calc R . .
C18 C 0.5140(3) 0.9466(4) 0.6174(4) 0.0509(18) Uani 1 1 d . . .
C19 C 0.5254(2) 0.8761(3) 0.6590(3) 0.0341(13) Uani 1 1 d . . .
H19 H 0.5612 0.8587 0.6960 0.041 Uiso 1 1 calc R . .
C20 C 0.4832(2) 0.8338(3) 0.6442(3) 0.0325(12) Uani 1 1 d . . .
H20 H 0.4915 0.7879 0.6730 0.039 Uiso 1 1 calc R . .
C21 C 0.7538(3) 1.0227(5) 0.8046(7) 0.087(3) Uani 1 1 d . . .
C22 C 0.6148(4) 1.0906(5) 0.6510(6) 0.081(3) Uani 1 1 d . . .
C23 C 0.6204(4) 1.1633(7) 0.6296(9) 0.133(6) Uani 1 1 d . . .
H23 H 0.5901 1.1930 0.5908 0.160 Uiso 1 1 calc R . .
C24 C 0.6742(5) 1.1903(8) 0.6696(11) 0.157(7) Uani 1 1 d . . .
H24 H 0.6803 1.2399 0.6604 0.188 Uiso 1 1 calc R . .
C25 C 0.7179(4) 1.1414(7) 0.7229(9) 0.128(5) Uani 1 1 d . . .
H25 H 0.7534 1.1559 0.7448 0.153 Uiso 1 1 calc R . .
C26 C 0.7082(4) 1.0714(5) 0.7431(7) 0.083(3) Uani 1 1 d . . .
C27 C 0.8553(3) 0.8411(5) 0.9887(9) 0.118(5) Uani 1 1 d . . .
H27 H 0.8931 0.8450 1.0288 0.142 Uiso 1 1 calc R . .
C28 C 0.8292(3) 0.8993(5) 0.9308(8) 0.111(5) Uani 1 1 d . . .
H28 H 0.8490 0.9395 0.9312 0.133 Uiso 1 1 calc R . .
C29 C 0.7727(3) 0.8963(4) 0.8722(6) 0.071(3) Uani 1 1 d . . .
C30 C 0.7466(2) 0.8331(4) 0.8746(5) 0.0518(18) Uani 1 1 d . . .
H30 H 0.7088 0.8285 0.8359 0.062 Uiso 1 1 calc R . .
C31 C 0.7758(2) 0.7777(4) 0.9335(4) 0.0465(16) Uani 1 1 d . . .
H31 H 0.7571 0.7361 0.9338 0.056 Uiso 1 1 calc R . .
N1 N 0.43023(19) 0.8544(3) 0.5905(3) 0.0499(15) Uani 1 1 d . . .
N2 N 0.5586(2) 0.9878(3) 0.6371(4) 0.0544(15) Uani 1 1 d D . .
N3 N 0.7398(2) 0.9510(4) 0.8111(5) 0.071(2) Uani 1 1 d D . .
N4 N 0.8313(2) 0.7807(3) 0.9919(5) 0.067(2) Uani 1 1 d . . .
N5 N 0.6568(2) 1.0449(3) 0.7047(4) 0.0576(16) Uani 1 1 d . . .
N6 N 0.2387(8) 1.2253(5) 0.4799(14) 0.210(9) Uani 1 1 d . . .
N7 N 0.4752(3) 0.5063(5) 0.9776(6) 0.101(3) Uani 1 1 d . . .
O1 O 0.42607(18) 0.7260(3) 0.6846(3) 0.0629(15) Uani 1 1 d . . .
O2 O 0.3458(3) 0.7252(4) 0.6579(5) 0.101(3) Uani 1 1 d . . .
O3 O 0.3673(2) 0.9139(3) 0.6613(3) 0.0659(15) Uani 1 1 d . . .
O4 O 0.3134(2) 0.8782(3) 0.5312(4) 0.0712(17) Uani 1 1 d . . .
O5 O 0.5182(2) 1.1026(3) 0.5727(4) 0.089(2) Uani 1 1 d . . .
O6 O 0.8014(2) 1.0492(4) 0.8551(6) 0.117(3) Uani 1 1 d . . .
O7 O 0.6403(2) 0.8686(4) 0.6811(3) 0.0778(17) Uani 1 1 d D . .
Zn1 Zn 0.37006(3) 0.79669(4) 0.58608(5) 0.0603(4) Uani 1 1 d . . .
H3M H 0.6628 0.8416 0.6777 0.091 Uiso 1 1 d RD . .
H4M H 0.6164 0.8688 0.6276 0.091 Uiso 1 1 d RD . .
H1M H 0.7075 0.9355 0.7730 0.091 Uiso 1 1 d RD . .
H2M H 0.5832 0.9576 0.6460 0.091 Uiso 1 1 d RD . .


_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
C1 O4 1.231(10) . ?
C1 O3 1.243(9) . ?
C1 C2 1.472(9) . ?
C1 Zn1 2.578(9) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C3 H3 0.9300 . ?
C4 C5 1.3900 . ?
C4 H4 0.9300 . ?
C5 C6 1.3900 . ?
C5 N6 1.450(10) . ?
C6 C7 1.3900 . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 O2 1.245(9) . ?
C8 O1 1.263(8) . ?
C8 C9 1.487(9) . ?
C8 Zn1 2.538(7) . ?
C9 C14 1.384(10) . ?
C9 C10 1.385(9) . ?
C10 C11 1.362(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.382(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.382(11) . ?
C12 N7 1.453(9) . ?
C13 C14 1.398(12) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 O5 1.219(9) . ?
C15 N2 1.359(9) . ?
C15 C22 1.511(10) . ?
C16 C17 1.349(10) . ?
C16 N1 1.352(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.396(10) . ?
C17 H17 0.9300 . ?
C18 N2 1.379(8) . ?
C18 C19 1.411(8) . ?
C19 C20 1.363(8) . ?
C19 H19 0.9300 . ?
C20 N1 1.347(7) . ?
C20 H20 0.9300 . ?
C21 O6 1.258(11) . ?
C21 N3 1.357(10) . ?
C21 C26 1.455(12) . ?
C22 N5 1.334(10) . ?
C22 C23 1.388(12) . ?
C23 C24 1.410(15) . ?
C23 H23 0.9300 . ?
C24 C25 1.392(16) . ?
C24 H24 0.9300 . ?
C25 C26 1.380(12) . ?
C25 H25 0.9300 . ?
C26 N5 1.353(10) . ?
C27 N4 1.314(11) . ?
C27 C28 1.381(14) . ?
C27 H27 0.9300 . ?
C28 C29 1.387(11) . ?
C28 H28 0.9300 . ?
C29 C30 1.387(10) . ?
C29 N3 1.395(10) . ?
C30 C31 1.364(10) . ?
C30 H30 0.9300 . ?
C31 N4 1.364(8) . ?
C31 H31 0.9300 . ?
N1 Zn1 2.067(5) . ?
N2 H2M 0.8486 . ?
N3 H1M 0.8503 . ?
N4 Zn1 2.030(7) 8_566 ?
N6 N6 1.10(3) 7_576 ?
N7 N7 1.231(13) 5_667 ?
O1 Zn1 2.072(5) . ?
O2 Zn1 2.365(6) . ?
O4 Zn1 1.986(5) . ?
O7 H3M 0.8774 . ?
O7 H4M 0.8624 . ?
Zn1 N4 2.030(7) 8_465 ?

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
O4 C1 O3 123.9(7) . . ?
O4 C1 C2 115.6(7) . . ?
O3 C1 C2 120.5(8) . . ?
O4 C1 Zn1 48.4(4) . . ?
O3 C1 Zn1 76.6(5) . . ?
C2 C1 Zn1 159.4(6) . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 121.4(6) . . ?
C7 C2 C1 118.5(6) . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 N6 120.9(11) . . ?
C4 C5 N6 119.0(11) . . ?
C5 C6 C7 120.0 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
O2 C8 O1 121.7(6) . . ?
O2 C8 C9 121.2(6) . . ?
O1 C8 C9 116.9(6) . . ?
O2 C8 Zn1 67.7(4) . . ?
O1 C8 Zn1 54.2(3) . . ?
C9 C8 Zn1 171.1(5) . . ?
C14 C9 C10 117.3(6) . . ?
C14 C9 C8 119.7(6) . . ?
C10 C9 C8 123.0(6) . . ?
C11 C10 C9 121.6(6) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C10 C11 C12 120.3(6) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C13 C12 C11 120.4(7) . . ?
C13 C12 N7 113.2(7) . . ?
C11 C12 N7 126.3(7) . . ?
C12 C13 C14 117.9(8) . . ?
C12 C13 H13 121.1 . . ?
C14 C13 H13 121.1 . . ?
C9 C14 C13 122.4(8) . . ?
C9 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?
O5 C15 N2 126.3(6) . . ?
O5 C15 C22 121.1(7) . . ?
N2 C15 C22 112.6(6) . . ?
C17 C16 N1 125.4(6) . . ?
C17 C16 H16 117.3 . . ?
N1 C16 H16 117.3 . . ?
C16 C17 C18 118.6(6) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
N2 C18 C17 126.3(6) . . ?
N2 C18 C19 116.4(5) . . ?
C17 C18 C19 117.3(6) . . ?
C20 C19 C18 119.3(5) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
N1 C20 C19 123.8(5) . . ?
N1 C20 H20 118.1 . . ?
C19 C20 H20 118.1 . . ?
O6 C21 N3 122.9(8) . . ?
O6 C21 C26 121.3(7) . . ?
N3 C21 C26 115.1(7) . . ?
N5 C22 C23 124.0(8) . . ?
N5 C22 C15 116.9(6) . . ?
C23 C22 C15 119.0(8) . . ?
C22 C23 C24 117.0(10) . . ?
C22 C23 H23 121.5 . . ?
C24 C23 H23 121.5 . . ?
C25 C24 C23 119.0(9) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C26 C25 C24 119.4(8) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
N5 C26 C25 121.6(9) . . ?
N5 C26 C21 118.2(7) . . ?
C25 C26 C21 120.1(8) . . ?
N4 C27 C28 125.4(7) . . ?
N4 C27 H27 117.3 . . ?
C28 C27 H27 117.3 . . ?
C27 C28 C29 118.5(7) . . ?
C27 C28 H28 120.7 . . ?
C29 C28 H28 120.7 . . ?
C30 C29 C28 116.9(8) . . ?
C30 C29 N3 117.0(6) . . ?
C28 C29 N3 126.1(7) . . ?
C31 C30 C29 120.5(6) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 N4 122.9(6) . . ?
C30 C31 H31 118.6 . . ?
N4 C31 H31 118.6 . . ?
C20 N1 C16 115.6(5) . . ?
C20 N1 Zn1 121.2(4) . . ?
C16 N1 Zn1 122.5(5) . . ?
C15 N2 C18 126.3(6) . . ?
C15 N2 H2M 119.2 . . ?
C18 N2 H2M 109.9 . . ?
C21 N3 C29 128.0(6) . . ?
C21 N3 H1M 118.1 . . ?
C29 N3 H1M 113.8 . . ?
C27 N4 C31 115.7(7) . . ?
C27 N4 Zn1 123.8(6) . 8_566 ?
C31 N4 Zn1 119.8(5) . 8_566 ?
C22 N5 C26 118.5(6) . . ?
N6 N6 C5 120(2) 7_576 . ?
N7 N7 C12 110.8(7) 5_667 . ?
C8 O1 Zn1 96.1(4) . . ?
C8 O2 Zn1 83.2(4) . . ?
C1 O4 Zn1 104.0(4) . . ?
H3M O7 H4M 90.8 . . ?
O4 Zn1 N4 98.0(2) . 8_465 ?
O4 Zn1 N1 97.7(2) . . ?
N4 Zn1 N1 111.2(3) 8_465 . ?
O4 Zn1 O1 153.9(3) . . ?
N4 Zn1 O1 100.2(2) 8_465 . ?
N1 Zn1 O1 92.98(18) . . ?
O4 Zn1 O2 102.8(2) . . ?
N4 Zn1 O2 90.3(3) 8_465 . ?
N1 Zn1 O2 147.8(2) . . ?
O1 Zn1 O2 58.71(18) . . ?
O4 Zn1 C8 129.0(3) . . ?
N4 Zn1 C8 97.5(3) 8_465 . ?
N1 Zn1 C8 120.7(2) . . ?
O1 Zn1 C8 29.6(2) . . ?
O2 Zn1 C8 29.1(2) . . ?
O4 Zn1 C1 27.6(2) . . ?
N4 Zn1 C1 125.4(2) 8_465 . ?
N1 Zn1 C1 89.5(2) . . ?
O1 Zn1 C1 129.6(3) . . ?
O2 Zn1 C1 97.3(2) . . ?
C8 Zn1 C1 114.6(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 C1 C2 C3 1.0(11) . . . . ?
O3 C1 C2 C3 178.9(8) . . . . ?
Zn1 C1 C2 C3 36.0(19) . . . . ?
O4 C1 C2 C7 -175.4(7) . . . . ?
O3 C1 C2 C7 2.6(12) . . . . ?
Zn1 C1 C2 C7 -140.4(14) . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C4 -176.3(8) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C3 C4 C5 N6 179.2(13) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
N6 C5 C6 C7 -179.2(13) . . . . ?
C5 C6 C7 C2 0.0 . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C1 C2 C7 C6 176.4(8) . . . . ?
O2 C8 C9 C14 -1.0(15) . . . . ?
O1 C8 C9 C14 -176.2(11) . . . . ?
Zn1 C8 C9 C14 177(4) . . . . ?
O2 C8 C9 C10 177.5(8) . . . . ?
O1 C8 C9 C10 2.4(12) . . . . ?
Zn1 C8 C9 C10 -4(4) . . . . ?
C14 C9 C10 C11 -2.0(14) . . . . ?
C8 C9 C10 C11 179.4(8) . . . . ?
C9 C10 C11 C12 -1.4(13) . . . . ?
C10 C11 C12 C13 3.0(18) . . . . ?
C10 C11 C12 N7 179.1(10) . . . . ?
C11 C12 C13 C14 -1(2) . . . . ?
N7 C12 C13 C14 -177.7(14) . . . . ?
C10 C9 C14 C13 4(2) . . . . ?
C8 C9 C14 C13 -177.4(13) . . . . ?
C12 C13 C14 C9 -2(3) . . . . ?
N1 C16 C17 C18 -0.7(18) . . . . ?
C16 C17 C18 N2 -178.3(9) . . . . ?
C16 C17 C18 C19 2.6(15) . . . . ?
N2 C18 C19 C20 177.9(6) . . . . ?
C17 C18 C19 C20 -2.9(11) . . . . ?
C18 C19 C20 N1 1.2(9) . . . . ?
O5 C15 C22 N5 172.3(9) . . . . ?
N2 C15 C22 N5 -6.9(13) . . . . ?
O5 C15 C22 C23 -4.8(17) . . . . ?
N2 C15 C22 C23 175.9(11) . . . . ?
N5 C22 C23 C24 -2(2) . . . . ?
C15 C22 C23 C24 175.1(13) . . . . ?
C22 C23 C24 C25 4(3) . . . . ?
C23 C24 C25 C26 -7(3) . . . . ?
C24 C25 C26 N5 8(2) . . . . ?
C24 C25 C26 C21 -174.3(14) . . . . ?
O6 C21 C26 N5 -164.3(10) . . . . ?
N3 C21 C26 N5 6.6(15) . . . . ?
O6 C21 C26 C25 18.0(18) . . . . ?
N3 C21 C26 C25 -171.1(11) . . . . ?
N4 C27 C28 C29 2(2) . . . . ?
C27 C28 C29 C30 -1.9(17) . . . . ?
C27 C28 C29 N3 178.0(11) . . . . ?
C28 C29 C30 C31 1.0(13) . . . . ?
N3 C29 C30 C31 -178.8(7) . . . . ?
C29 C30 C31 N4 -0.3(11) . . . . ?
C19 C20 N1 C16 0.7(10) . . . . ?
C19 C20 N1 Zn1 -169.7(5) . . . . ?
C17 C16 N1 C20 -1.0(15) . . . . ?
C17 C16 N1 Zn1 169.3(9) . . . . ?
O5 C15 N2 C18 -2.3(15) . . . . ?
C22 C15 N2 C18 176.9(8) . . . . ?
C17 C18 N2 C15 12.0(14) . . . . ?
C19 C18 N2 C15 -168.8(7) . . . . ?
O6 C21 N3 C29 1.6(16) . . . . ?
C26 C21 N3 C29 -169.1(9) . . . . ?
C30 C29 N3 C21 167.7(9) . . . . ?
C28 C29 N3 C21 -12.1(16) . . . . ?
C28 C27 N4 C31 -1.6(18) . . . . ?
C28 C27 N4 Zn1 -172.4(10) . . . 8_566 ?
C30 C31 N4 C27 0.6(12) . . . . ?
C30 C31 N4 Zn1 171.8(5) . . . 8_566 ?
C23 C22 N5 C26 2.3(17) . . . . ?
C15 C22 N5 C26 -174.7(9) . . . . ?
C25 C26 N5 C22 -5.4(16) . . . . ?
C21 C26 N5 C22 177.0(10) . . . . ?
C6 C5 N6 N6 18(4) . . . 7_576 ?
C4 C5 N6 N6 -161(3) . . . 7_576 ?
C13 C12 N7 N7 -174.4(15) . . . 5_667 ?
C11 C12 N7 N7 9(2) . . . 5_667 ?
O2 C8 O1 Zn1 6.2(10) . . . . ?
C9 C8 O1 Zn1 -178.7(6) . . . . ?
O1 C8 O2 Zn1 -5.4(8) . . . . ?
C9 C8 O2 Zn1 179.7(8) . . . . ?
O3 C1 O4 Zn1 -13.6(10) . . . . ?
C2 C1 O4 Zn1 164.3(6) . . . . ?
C1 O4 Zn1 N4 173.3(5) . . . 8_465 ?
C1 O4 Zn1 N1 -73.9(5) . . . . ?
C1 O4 Zn1 O1 39.4(7) . . . . ?
C1 O4 Zn1 O2 81.2(5) . . . . ?
C1 O4 Zn1 C8 66.8(6) . . . . ?
C20 N1 Zn1 O4 159.5(5) . . . . ?
C16 N1 Zn1 O4 -10.2(8) . . . . ?
C20 N1 Zn1 N4 -98.8(5) . . . 8_465 ?
C16 N1 Zn1 N4 91.5(7) . . . 8_465 ?
C20 N1 Zn1 O1 3.3(6) . . . . ?
C16 N1 Zn1 O1 -166.4(7) . . . . ?
C20 N1 Zn1 O2 29.9(8) . . . . ?
C16 N1 Zn1 O2 -139.8(7) . . . . ?
C20 N1 Zn1 C8 14.4(6) . . . . ?
C16 N1 Zn1 C8 -155.3(7) . . . . ?
C20 N1 Zn1 C1 133.0(6) . . . . ?
C16 N1 Zn1 C1 -36.7(7) . . . . ?
C8 O1 Zn1 O4 46.3(7) . . . . ?
C8 O1 Zn1 N4 -87.3(5) . . . 8_465 ?
C8 O1 Zn1 N1 160.6(5) . . . . ?
C8 O1 Zn1 O2 -3.2(5) . . . . ?
C8 O1 Zn1 C1 68.7(6) . . . . ?
C8 O2 Zn1 O4 -156.7(6) . . . . ?
C8 O2 Zn1 N4 105.1(6) . . . 8_465 ?
C8 O2 Zn1 N1 -28.3(8) . . . . ?
C8 O2 Zn1 O1 3.3(5) . . . . ?
C8 O2 Zn1 C1 -129.2(6) . . . . ?
O2 C8 Zn1 O4 29.8(7) . . . . ?
O1 C8 Zn1 O4 -155.8(5) . . . . ?
C9 C8 Zn1 O4 -148(4) . . . . ?
O2 C8 Zn1 N4 -76.9(6) . . . 8_465 ?
O1 C8 Zn1 N4 97.4(5) . . . 8_465 ?
C9 C8 Zn1 N4 105(4) . . . 8_465 ?
O2 C8 Zn1 N1 163.0(5) . . . . ?
O1 C8 Zn1 N1 -22.7(6) . . . . ?
C9 C8 Zn1 N1 -15(4) . . . . ?
O2 C8 Zn1 O1 -174.3(9) . . . . ?
C9 C8 Zn1 O1 7(4) . . . . ?
O1 C8 Zn1 O2 174.3(9) . . . . ?
C9 C8 Zn1 O2 -178(4) . . . . ?
O2 C8 Zn1 C1 57.8(6) . . . . ?
O1 C8 Zn1 C1 -127.9(5) . . . . ?
C9 C8 Zn1 C1 -120(4) . . . . ?
O3 C1 Zn1 O4 168.4(8) . . . . ?
C2 C1 Zn1 O4 -43.9(15) . . . . ?
O4 C1 Zn1 N4 -8.2(6) . . . 8_465 ?
O3 C1 Zn1 N4 160.3(4) . . . 8_465 ?
C2 C1 Zn1 N4 -52.0(17) . . . 8_465 ?
O4 C1 Zn1 N1 107.8(5) . . . . ?
O3 C1 Zn1 N1 -83.8(4) . . . . ?
C2 C1 Zn1 N1 63.9(16) . . . . ?
O4 C1 Zn1 O1 -158.7(4) . . . . ?
O3 C1 Zn1 O1 9.7(5) . . . . ?
C2 C1 Zn1 O1 157.4(15) . . . . ?
O4 C1 Zn1 O2 -103.7(5) . . . . ?
O3 C1 Zn1 O2 64.7(5) . . . . ?
C2 C1 Zn1 O2 -147.6(16) . . . . ?
O4 C1 Zn1 C8 -128.3(5) . . . . ?
O3 C1 Zn1 C8 40.2(5) . . . . ?
C2 C1 Zn1 C8 -172.1(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.241
_refine_diff_density_min         -1.863
_refine_diff_density_rms         0.104

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 -0.003 0.250 0.247 1786 410 ' '
2 -0.006 -0.250 0.744 1786 410 ' '
3 0.231 0.119 0.865 7 2 ' '
4 0.769 0.119 0.635 7 2 ' '
5 0.269 0.381 0.135 7 2 ' '
6 0.731 0.381 0.365 7 2 ' '
7 0.269 0.619 0.635 7 2 ' '
8 0.731 0.619 0.865 7 2 ' '
9 0.231 0.881 0.365 7 2 ' '
10 0.769 0.881 0.135 7 2 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1441332'
_audit_update_record             
;
2015-12-09 deposited with the CCDC.
2016-01-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H21 N7 O6 Zn'
_chemical_formula_weight         652.92

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.882(3)
_cell_length_b                   11.386(3)
_cell_length_c                   20.627(5)
_cell_angle_alpha                100.75(2)
_cell_angle_beta                 103.307(16)
_cell_angle_gamma                103.024(18)
_cell_volume                     2345.3(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    148(2)
_cell_measurement_reflns_used    6183
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      27.34

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.925
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             668
_exptl_absorpt_coefficient_mu    0.560
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8963
_exptl_absorpt_correction_T_max  0.9060
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      148(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29219
_diffrn_reflns_av_R_equivalents  0.1143
_diffrn_reflns_av_sigmaI/netI    0.1242
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8223
_reflns_number_gt                4058
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 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)+(0.1229P)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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8223
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1348
_refine_ls_R_factor_gt           0.0806
_refine_ls_wR_factor_ref         0.2256
_refine_ls_wR_factor_gt          0.2046
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_restrained_S_all      0.912
_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
C1 C -0.2492(5) -0.1025(4) 0.8747(3) 0.0521(14) Uani 1 1 d . . .
H1 H -0.1600 -0.0866 0.8740 0.063 Uiso 1 1 calc R . .
C2 C -0.3415(5) -0.2005(5) 0.8285(3) 0.0583(15) Uani 1 1 d . . .
H2 H -0.3140 -0.2512 0.7958 0.070 Uiso 1 1 calc R . .
C3 C -0.5030(5) -0.1507(4) 0.8710(3) 0.0551(15) Uani 1 1 d . . .
H3 H -0.5934 -0.1650 0.8689 0.066 Uiso 1 1 calc R . .
C4 C 0.2040(5) 0.4651(4) 0.9299(3) 0.0467(13) Uani 1 1 d . . .
C5 C 0.1173(5) 0.3728(4) 1.0834(3) 0.0531(14) Uani 1 1 d . . .
C6 C 0.1527(5) 0.4083(5) 1.1535(3) 0.0605(16) Uani 1 1 d . . .
H6 H 0.2338 0.4675 1.1798 0.073 Uiso 1 1 calc R . .
C7 C 0.5143(7) 0.1411(5) 0.5603(3) 0.078(2) Uani 1 1 d . . .
C8 C 0.1870(6) 0.7935(5) 0.6394(3) 0.0632(16) Uani 1 1 d . . .
C9 C -0.2830(5) -0.0268(4) 0.9222(3) 0.0460(13) Uani 1 1 d . . .
C10 C -0.4165(5) -0.0521(4) 0.9188(3) 0.0582(16) Uani 1 1 d . . .
H10 H -0.4457 0.0000 0.9500 0.070 Uiso 1 1 calc R . .
C11 C -0.1987(5) 0.1320(4) 1.0322(3) 0.0572(15) Uani 1 1 d . . .
C12 C 0.4667(9) 0.3304(6) 0.6447(4) 0.100(3) Uani 1 1 d . . .
C13 C 0.1534(9) 0.8702(8) 0.5395(4) 0.102(3) Uani 1 1 d . . .
H13 H 0.1690 0.8801 0.4971 0.123 Uiso 1 1 calc R . .
C14 C -0.0738(5) 0.2304(4) 1.0774(3) 0.0576(15) Uani 1 1 d . . .
C15 C -0.0477(6) 0.2633(5) 1.1493(3) 0.0732(19) Uani 1 1 d . . .
H15 H -0.1063 0.2235 1.1715 0.088 Uiso 1 1 calc R . .
C16 C 0.0596(6) 0.3503(6) 1.1844(3) 0.0757(18) Uani 1 1 d . . .
H16 H 0.0765 0.3763 1.2329 0.091 Uiso 1 1 calc R . .
C17 C 0.2233(7) 0.8089(7) 0.5796(3) 0.086(2) Uani 1 1 d . . .
H17 H 0.2918 0.7790 0.5675 0.103 Uiso 1 1 calc R . .
C18 C 0.2043(6) 0.4293(5) 1.0435(4) 0.0637(18) Uani 1 1 d . . .
C19 C 0.0913(7) 0.8308(7) 0.6573(3) 0.085(2) Uani 1 1 d . . .
H19 H 0.0674 0.8139 0.6968 0.102 Uiso 1 1 calc R . .
C20 C 0.1339(6) 0.4522(5) 0.8690(4) 0.0686(17) Uani 1 1 d . . .
H20 H 0.0415 0.4161 0.8573 0.082 Uiso 1 1 calc R . .
C21 C 0.1879(6) 0.4890(6) 0.8200(3) 0.093(2) Uani 1 1 d . . .
H21 H 0.1301 0.4738 0.7753 0.111 Uiso 1 1 calc R . .
C22 C 0.5935(9) 0.3278(6) 0.6500(3) 0.100(2) Uani 1 1 d . . .
H22 H 0.6655 0.3903 0.6827 0.120 Uiso 1 1 calc R . .
C23 C 0.3834(8) 0.1451(6) 0.5533(5) 0.137(4) Uani 1 1 d . . .
H23 H 0.3114 0.0865 0.5184 0.165 Uiso 1 1 calc R . .
C24 C 0.3400(5) 0.5160(5) 0.9449(3) 0.0720(18) Uani 1 1 d . . .
H24 H 0.3987 0.5243 0.9885 0.086 Uiso 1 1 calc R . .
C25 C 0.0602(7) 0.9167(6) 0.5627(4) 0.0759(18) Uani 1 1 d . . .
C26 C 0.6132(8) 0.2309(6) 0.6060(3) 0.089(2) Uani 1 1 d . . .
H26 H 0.7008 0.2284 0.6084 0.106 Uiso 1 1 calc R . .
C27 C 0.3665(12) 0.2371(7) 0.5991(6) 0.218(7) Uani 1 1 d . . .
H27 H 0.2791 0.2363 0.5994 0.262 Uiso 1 1 calc R . .
C28 C 0.2652(7) 0.7288(7) 0.6870(4) 0.091(2) Uani 1 1 d . . .
C29 C 0.3837(7) 0.5539(6) 0.8912(5) 0.093(2) Uani 1 1 d . . .
H29 H 0.4755 0.5912 0.9012 0.112 Uiso 1 1 calc R . .
C30 C 0.0243(6) 0.8969(7) 0.6164(3) 0.0767(19) Uani 1 1 d . . .
H30 H -0.0451 0.9259 0.6280 0.092 Uiso 1 1 calc R . .
C31 C 0.4362(11) 0.4332(7) 0.6919(4) 0.111(3) Uani 1 1 d . . .
N1 N 0.3129(5) 0.5438(4) 0.8293(3) 0.0599(13) Uani 1 1 d . . .
N2 N 0.1466(4) 0.4192(4) 0.9776(3) 0.0520(11) Uani 1 1 d . . .
H2A H 0.0623 0.3788 0.9621 0.062 Uiso 1 1 calc R . .
N3 N -0.4692(4) -0.2312(3) 0.8256(2) 0.0505(11) Uani 1 1 d . . .
N4 N -0.1875(4) 0.0729(3) 0.9700(2) 0.0517(11) Uani 1 1 d . . .
H4 H -0.1139 0.1007 0.9598 0.062 Uiso 1 1 calc R . .
N5 N 0.5500(5) 0.0438(4) 0.5203(3) 0.087(2) Uani 1 1 d . . .
N6 N -0.0192(6) 0.9920(6) 0.5234(3) 0.104(2) Uani 1 1 d . . .
N7 N 0.0068(4) 0.2835(4) 1.0446(2) 0.0536(11) Uani 1 1 d . . .
O1 O 0.2290(5) 0.6917(5) 0.7317(3) 0.1043(17) Uani 1 1 d . . .
O2 O 0.3672(6) 0.7029(5) 0.6722(2) 0.1178(18) Uani 1 1 d . . .
O3 O 0.3107(6) 0.4304(5) 0.6815(3) 0.160(3) Uani 1 1 d . . .
O4 O 0.5235(5) 0.5218(4) 0.7286(2) 0.0871(14) Uani 1 1 d . . .
O5 O -0.2889(3) 0.0991(3) 1.0547(2) 0.0794(13) Uani 1 1 d . . .
O6 O 0.3245(4) 0.4826(4) 1.0750(2) 0.0827(13) Uani 1 1 d . . .
Zn1 Zn 0.39072(6) 0.61407(5) 0.75874(3) 0.0633(3) 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
C1 C2 1.350(6) . ?
C1 C9 1.353(6) . ?
C1 H1 0.9500 . ?
C2 N3 1.339(6) . ?
C2 H2 0.9500 . ?
C3 C10 1.342(6) . ?
C3 N3 1.359(5) . ?
C3 H3 0.9500 . ?
C4 C20 1.274(7) . ?
C4 C24 1.399(7) . ?
C4 N2 1.399(6) . ?
C5 N7 1.350(6) . ?
C5 C6 1.363(7) . ?
C5 C18 1.506(7) . ?
C6 C16 1.422(7) . ?
C6 H6 0.9500 . ?
C7 C26 1.331(9) . ?
C7 C23 1.410(9) . ?
C7 N5 1.434(7) . ?
C8 C19 1.312(8) . ?
C8 C17 1.406(8) . ?
C8 C28 1.549(10) . ?
C9 N4 1.386(6) . ?
C9 C10 1.399(6) . ?
C10 H10 0.9500 . ?
C11 O5 1.196(5) . ?
C11 N4 1.378(6) . ?
C11 C14 1.521(7) . ?
C12 C27 1.354(11) . ?
C12 C22 1.367(10) . ?
C12 C31 1.525(8) . ?
C13 C25 1.381(10) . ?
C13 C17 1.384(10) . ?
C13 H13 0.9500 . ?
C14 N7 1.334(5) . ?
C14 C15 1.404(7) . ?
C15 C16 1.300(7) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 O6 1.267(6) . ?
C18 N2 1.332(7) . ?
C19 C30 1.418(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.364(8) . ?
C20 H20 0.9500 . ?
C21 N1 1.315(6) . ?
C21 H21 0.9500 . ?
C22 C26 1.382(8) . ?
C22 H22 0.9500 . ?
C23 C27 1.350(8) . ?
C23 H23 0.9500 . ?
C24 C29 1.403(8) . ?
C24 H24 0.9500 . ?
C25 C30 1.298(8) . ?
C25 N6 1.552(9) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 O1 1.192(8) . ?
C28 O2 1.296(8) . ?
C28 Zn1 2.522(10) . ?
C29 N1 1.300(8) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 O4 1.203(9) . ?
C31 O3 1.325(10) . ?
C31 Zn1 2.470(7) . ?
N1 Zn1 2.042(5) . ?
N2 H2A 0.8800 . ?
N3 Zn1 2.060(4) 1_445 ?
N4 H4 0.8800 . ?
N5 N5 1.289(10) 2_656 ?
N6 N6 1.165(9) 2_576 ?
O1 Zn1 2.150(5) . ?
O2 Zn1 2.203(6) . ?
O3 Zn1 2.229(5) . ?
O4 Zn1 2.106(4) . ?
Zn1 N3 2.060(4) 1_665 ?

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
C2 C1 C9 120.3(4) . . ?
C2 C1 H1 119.9 . . ?
C9 C1 H1 119.9 . . ?
N3 C2 C1 124.4(4) . . ?
N3 C2 H2 117.8 . . ?
C1 C2 H2 117.8 . . ?
C10 C3 N3 124.1(4) . . ?
C10 C3 H3 118.0 . . ?
N3 C3 H3 118.0 . . ?
C20 C4 C24 117.6(5) . . ?
C20 C4 N2 120.2(5) . . ?
C24 C4 N2 121.9(6) . . ?
N7 C5 C6 124.0(5) . . ?
N7 C5 C18 114.9(5) . . ?
C6 C5 C18 121.1(5) . . ?
C5 C6 C16 115.2(5) . . ?
C5 C6 H6 122.4 . . ?
C16 C6 H6 122.4 . . ?
C26 C7 C23 120.1(6) . . ?
C26 C7 N5 116.1(6) . . ?
C23 C7 N5 123.8(6) . . ?
C19 C8 C17 124.1(7) . . ?
C19 C8 C28 118.0(6) . . ?
C17 C8 C28 117.9(7) . . ?
C1 C9 N4 120.0(4) . . ?
C1 C9 C10 117.1(5) . . ?
N4 C9 C10 122.8(4) . . ?
C3 C10 C9 119.3(4) . . ?
C3 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
O5 C11 N4 124.6(5) . . ?
O5 C11 C14 120.5(4) . . ?
N4 C11 C14 113.9(4) . . ?
C27 C12 C22 119.4(6) . . ?
C27 C12 C31 119.5(8) . . ?
C22 C12 C31 120.9(7) . . ?
C25 C13 C17 118.2(7) . . ?
C25 C13 H13 120.9 . . ?
C17 C13 H13 120.9 . . ?
N7 C14 C15 122.9(5) . . ?
N7 C14 C11 116.0(4) . . ?
C15 C14 C11 121.1(4) . . ?
C16 C15 C14 117.5(5) . . ?
C16 C15 H15 121.3 . . ?
C14 C15 H15 121.3 . . ?
C15 C16 C6 123.0(6) . . ?
C15 C16 H16 118.5 . . ?
C6 C16 H16 118.5 . . ?
C13 C17 C8 116.1(7) . . ?
C13 C17 H17 121.9 . . ?
C8 C17 H17 121.9 . . ?
O6 C18 N2 125.7(5) . . ?
O6 C18 C5 118.0(6) . . ?
N2 C18 C5 116.3(5) . . ?
C8 C19 C30 118.5(6) . . ?
C8 C19 H19 120.7 . . ?
C30 C19 H19 120.7 . . ?
C4 C20 C21 121.7(6) . . ?
C4 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
N1 C21 C20 125.8(6) . . ?
N1 C21 H21 117.1 . . ?
C20 C21 H21 117.1 . . ?
C12 C22 C26 117.6(7) . . ?
C12 C22 H22 121.2 . . ?
C26 C22 H22 121.2 . . ?
C27 C23 C7 116.1(9) . . ?
C27 C23 H23 122.0 . . ?
C7 C23 H23 122.0 . . ?
C4 C24 C29 115.5(6) . . ?
C4 C24 H24 122.3 . . ?
C29 C24 H24 122.3 . . ?
C30 C25 C13 124.5(8) . . ?
C30 C25 N6 112.9(7) . . ?
C13 C25 N6 122.5(7) . . ?
C7 C26 C22 122.5(7) . . ?
C7 C26 H26 118.7 . . ?
C22 C26 H26 118.7 . . ?
C23 C27 C12 123.9(9) . . ?
C23 C27 H27 118.1 . . ?
C12 C27 H27 118.1 . . ?
O1 C28 O2 119.0(9) . . ?
O1 C28 C8 123.1(7) . . ?
O2 C28 C8 117.4(7) . . ?
O1 C28 Zn1 58.4(5) . . ?
O2 C28 Zn1 60.8(5) . . ?
C8 C28 Zn1 176.9(5) . . ?
N1 C29 C24 127.4(6) . . ?
N1 C29 H29 116.3 . . ?
C24 C29 H29 116.3 . . ?
C25 C30 C19 118.2(7) . . ?
C25 C30 H30 120.9 . . ?
C19 C30 H30 120.9 . . ?
O4 C31 O3 122.0(6) . . ?
O4 C31 C12 120.3(8) . . ?
O3 C31 C12 116.7(8) . . ?
O4 C31 Zn1 58.4(3) . . ?
O3 C31 Zn1 63.8(3) . . ?
C12 C31 Zn1 173.4(5) . . ?
C29 N1 C21 111.8(6) . . ?
C29 N1 Zn1 122.5(4) . . ?
C21 N1 Zn1 125.7(5) . . ?
C18 N2 C4 127.7(5) . . ?
C18 N2 H2A 116.1 . . ?
C4 N2 H2A 116.1 . . ?
C2 N3 C3 114.7(4) . . ?
C2 N3 Zn1 124.8(3) . 1_445 ?
C3 N3 Zn1 120.6(3) . 1_445 ?
C11 N4 C9 125.3(4) . . ?
C11 N4 H4 117.4 . . ?
C9 N4 H4 117.4 . . ?
N5 N5 C7 113.2(6) 2_656 . ?
N6 N6 C25 109.4(9) 2_576 . ?
C14 N7 C5 117.3(4) . . ?
C28 O1 Zn1 93.5(5) . . ?
C28 O2 Zn1 88.3(5) . . ?
C31 O3 Zn1 84.0(4) . . ?
C31 O4 Zn1 92.5(5) . . ?
N1 Zn1 N3 98.18(18) . 1_665 ?
N1 Zn1 O4 112.39(18) . . ?
N3 Zn1 O4 96.40(18) 1_665 . ?
N1 Zn1 O1 90.29(19) . . ?
N3 Zn1 O1 100.26(17) 1_665 . ?
O4 Zn1 O1 149.57(19) . . ?
N1 Zn1 O2 148.7(2) . . ?
N3 Zn1 O2 93.54(18) 1_665 . ?
O4 Zn1 O2 94.84(19) . . ?
O1 Zn1 O2 59.0(2) . . ?
N1 Zn1 O3 91.9(2) . . ?
N3 Zn1 O3 157.7(2) 1_665 . ?
O4 Zn1 O3 61.3(2) . . ?
O1 Zn1 O3 99.6(2) . . ?
O2 Zn1 O3 87.9(2) . . ?
N1 Zn1 C31 103.3(2) . . ?
N3 Zn1 C31 125.5(3) 1_665 . ?
O4 Zn1 C31 29.1(2) . . ?
O1 Zn1 C31 128.7(3) . . ?
O2 Zn1 C31 93.0(2) . . ?
O3 Zn1 C31 32.2(3) . . ?
N1 Zn1 C28 118.4(2) . . ?
N3 Zn1 C28 96.90(19) 1_665 . ?
O4 Zn1 C28 124.6(2) . . ?
O1 Zn1 C28 28.16(18) . . ?
O2 Zn1 C28 30.9(2) . . ?
O3 Zn1 C28 95.7(3) . . ?
C31 Zn1 C28 114.7(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 C1 C2 N3 -0.4(8) . . . . ?
N7 C5 C6 C16 -4.3(8) . . . . ?
C18 C5 C6 C16 178.1(5) . . . . ?
C2 C1 C9 N4 179.3(5) . . . . ?
C2 C1 C9 C10 -2.6(8) . . . . ?
N3 C3 C10 C9 1.4(8) . . . . ?
C1 C9 C10 C3 2.1(8) . . . . ?
N4 C9 C10 C3 -179.9(5) . . . . ?
O5 C11 C14 N7 -163.8(5) . . . . ?
N4 C11 C14 N7 26.7(6) . . . . ?
O5 C11 C14 C15 15.3(8) . . . . ?
N4 C11 C14 C15 -154.2(5) . . . . ?
N7 C14 C15 C16 0.6(8) . . . . ?
C11 C14 C15 C16 -178.4(5) . . . . ?
C14 C15 C16 C6 -2.9(9) . . . . ?
C5 C6 C16 C15 4.6(8) . . . . ?
C25 C13 C17 C8 3.5(10) . . . . ?
C19 C8 C17 C13 1.6(9) . . . . ?
C28 C8 C17 C13 -178.3(5) . . . . ?
N7 C5 C18 O6 -158.3(5) . . . . ?
C6 C5 C18 O6 19.5(7) . . . . ?
N7 C5 C18 N2 22.2(7) . . . . ?
C6 C5 C18 N2 -160.0(5) . . . . ?
C17 C8 C19 C30 -3.7(10) . . . . ?
C28 C8 C19 C30 176.2(5) . . . . ?
C24 C4 C20 C21 -1.5(9) . . . . ?
N2 C4 C20 C21 -175.9(5) . . . . ?
C4 C20 C21 N1 -2.2(11) . . . . ?
C27 C12 C22 C26 2.5(12) . . . . ?
C31 C12 C22 C26 179.3(6) . . . . ?
C26 C7 C23 C27 -5.8(12) . . . . ?
N5 C7 C23 C27 174.2(8) . . . . ?
C20 C4 C24 C29 3.3(8) . . . . ?
N2 C4 C24 C29 177.7(5) . . . . ?
C17 C13 C25 C30 -6.9(11) . . . . ?
C17 C13 C25 N6 177.2(6) . . . . ?
C23 C7 C26 C22 2.8(11) . . . . ?
N5 C7 C26 C22 -177.2(6) . . . . ?
C12 C22 C26 C7 -1.0(11) . . . . ?
C7 C23 C27 C12 7.6(16) . . . . ?
C22 C12 C27 C23 -6.1(16) . . . . ?
C31 C12 C27 C23 177.1(9) . . . . ?
C19 C8 C28 O1 13.7(9) . . . . ?
C17 C8 C28 O1 -166.5(6) . . . . ?
C19 C8 C28 O2 -173.7(6) . . . . ?
C17 C8 C28 O2 6.2(8) . . . . ?
C19 C8 C28 Zn1 131(9) . . . . ?
C17 C8 C28 Zn1 -49(9) . . . . ?
C4 C24 C29 N1 -2.1(10) . . . . ?
C13 C25 C30 C19 4.8(10) . . . . ?
N6 C25 C30 C19 -178.9(5) . . . . ?
C8 C19 C30 C25 0.5(9) . . . . ?
C27 C12 C31 O4 -173.9(9) . . . . ?
C22 C12 C31 O4 9.3(12) . . . . ?
C27 C12 C31 O3 -5.4(12) . . . . ?
C22 C12 C31 O3 177.8(7) . . . . ?
C27 C12 C31 Zn1 -98(7) . . . . ?
C22 C12 C31 Zn1 86(7) . . . . ?
C24 C29 N1 C21 -1.2(10) . . . . ?
C24 C29 N1 Zn1 176.0(5) . . . . ?
C20 C21 N1 C29 3.4(10) . . . . ?
C20 C21 N1 Zn1 -173.6(5) . . . . ?
O6 C18 N2 C4 -0.7(9) . . . . ?
C5 C18 N2 C4 178.7(4) . . . . ?
C20 C4 N2 C18 -177.0(5) . . . . ?
C24 C4 N2 C18 8.8(8) . . . . ?
C1 C2 N3 C3 3.8(8) . . . . ?
C1 C2 N3 Zn1 -176.4(4) . . . 1_445 ?
C10 C3 N3 C2 -4.3(8) . . . . ?
C10 C3 N3 Zn1 175.9(4) . . . 1_445 ?
O5 C11 N4 C9 5.3(9) . . . . ?
C14 C11 N4 C9 174.4(4) . . . . ?
C1 C9 N4 C11 -158.7(5) . . . . ?
C10 C9 N4 C11 23.4(8) . . . . ?
C26 C7 N5 N5 176.5(6) . . . 2_656 ?
C23 C7 N5 N5 -3.5(11) . . . 2_656 ?
C30 C25 N6 N6 178.9(7) . . . 2_576 ?
C13 C25 N6 N6 -4.8(10) . . . 2_576 ?
C15 C14 N7 C5 -0.2(7) . . . . ?
C11 C14 N7 C5 178.8(4) . . . . ?
C6 C5 N7 C14 2.3(7) . . . . ?
C18 C5 N7 C14 180.0(4) . . . . ?
O2 C28 O1 Zn1 4.2(6) . . . . ?
C8 C28 O1 Zn1 176.7(5) . . . . ?
O1 C28 O2 Zn1 -4.1(6) . . . . ?
C8 C28 O2 Zn1 -177.1(5) . . . . ?
O4 C31 O3 Zn1 -4.3(8) . . . . ?
C12 C31 O3 Zn1 -172.6(6) . . . . ?
O3 C31 O4 Zn1 4.5(9) . . . . ?
C12 C31 O4 Zn1 172.4(7) . . . . ?
C29 N1 Zn1 N3 -34.0(5) . . . 1_665 ?
C21 N1 Zn1 N3 142.8(5) . . . 1_665 ?
C29 N1 Zn1 O4 66.4(5) . . . . ?
C21 N1 Zn1 O4 -116.8(5) . . . . ?
C29 N1 Zn1 O1 -134.4(5) . . . . ?
C21 N1 Zn1 O1 42.4(5) . . . . ?
C29 N1 Zn1 O2 -144.9(5) . . . . ?
C21 N1 Zn1 O2 31.9(7) . . . . ?
C29 N1 Zn1 O3 126.0(5) . . . . ?
C21 N1 Zn1 O3 -57.2(5) . . . . ?
C29 N1 Zn1 C31 95.6(6) . . . . ?
C21 N1 Zn1 C31 -87.7(6) . . . . ?
C29 N1 Zn1 C28 -136.4(5) . . . . ?
C21 N1 Zn1 C28 40.3(6) . . . . ?
C31 O4 Zn1 N1 76.8(5) . . . . ?
C31 O4 Zn1 N3 178.4(5) . . . 1_665 ?
C31 O4 Zn1 O1 -58.6(6) . . . . ?
C31 O4 Zn1 O2 -87.5(5) . . . . ?
C31 O4 Zn1 O3 -2.6(5) . . . . ?
C31 O4 Zn1 C28 -78.6(5) . . . . ?
C28 O1 Zn1 N1 -176.2(4) . . . . ?
C28 O1 Zn1 N3 85.4(4) . . . 1_665 ?
C28 O1 Zn1 O4 -36.7(6) . . . . ?
C28 O1 Zn1 O2 -2.5(4) . . . . ?
C28 O1 Zn1 O3 -84.2(4) . . . . ?
C28 O1 Zn1 C31 -68.8(5) . . . . ?
C28 O2 Zn1 N1 14.6(6) . . . . ?
C28 O2 Zn1 N3 -97.5(4) . . . 1_665 ?
C28 O2 Zn1 O4 165.7(4) . . . . ?
C28 O2 Zn1 O1 2.3(4) . . . . ?
C28 O2 Zn1 O3 104.8(4) . . . . ?
C28 O2 Zn1 C31 136.6(4) . . . . ?
C31 O3 Zn1 N1 -112.2(5) . . . . ?
C31 O3 Zn1 N3 4.9(9) . . . 1_665 ?
C31 O3 Zn1 O4 2.4(4) . . . . ?
C31 O3 Zn1 O1 157.2(5) . . . . ?
C31 O3 Zn1 O2 99.1(5) . . . . ?
C31 O3 Zn1 C28 129.0(5) . . . . ?
O4 C31 Zn1 N1 -112.3(4) . . . . ?
O3 C31 Zn1 N1 71.9(5) . . . . ?
C12 C31 Zn1 N1 168(7) . . . . ?
O4 C31 Zn1 N3 -2.0(6) . . . 1_665 ?
O3 C31 Zn1 N3 -177.7(4) . . . 1_665 ?
C12 C31 Zn1 N3 -82(7) . . . 1_665 ?
O3 C31 Zn1 O4 -175.7(8) . . . . ?
C12 C31 Zn1 O4 -80(7) . . . . ?
O4 C31 Zn1 O1 146.4(4) . . . . ?
O3 C31 Zn1 O1 -29.4(6) . . . . ?
C12 C31 Zn1 O1 66(7) . . . . ?
O4 C31 Zn1 O2 94.5(5) . . . . ?
O3 C31 Zn1 O2 -81.2(5) . . . . ?
C12 C31 Zn1 O2 14(7) . . . . ?
O4 C31 Zn1 O3 175.7(8) . . . . ?
C12 C31 Zn1 O3 96(7) . . . . ?
O4 C31 Zn1 C28 117.4(5) . . . . ?
O3 C31 Zn1 C28 -58.3(5) . . . . ?
C12 C31 Zn1 C28 37(7) . . . . ?
O1 C28 Zn1 N1 4.3(5) . . . . ?
O2 C28 Zn1 N1 -171.5(3) . . . . ?
C8 C28 Zn1 N1 -115(9) . . . . ?
O1 C28 Zn1 N3 -98.9(4) . . . 1_665 ?
O2 C28 Zn1 N3 85.4(4) . . . 1_665 ?
C8 C28 Zn1 N3 142(9) . . . 1_665 ?
O1 C28 Zn1 O4 158.4(4) . . . . ?
O2 C28 Zn1 O4 -17.4(5) . . . . ?
C8 C28 Zn1 O4 40(9) . . . . ?
O2 C28 Zn1 O1 -175.8(7) . . . . ?
C8 C28 Zn1 O1 -119(9) . . . . ?
O1 C28 Zn1 O2 175.8(7) . . . . ?
C8 C28 Zn1 O2 57(9) . . . . ?
O1 C28 Zn1 O3 99.6(4) . . . . ?
O2 C28 Zn1 O3 -76.2(4) . . . . ?
C8 C28 Zn1 O3 -19(9) . . . . ?
O1 C28 Zn1 C31 126.8(5) . . . . ?
O2 C28 Zn1 C31 -49.0(5) . . . . ?
C8 C28 Zn1 C31 8(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.979
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.078

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 0.144 0.158 0.500 1147 463 ' '
_platon_squeeze_details          
;
;
