# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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. 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 1562985'
_audit_update_record             
;
2017-07-18 deposited with the CCDC.
2017-10-03 downloaded from the CCDC.
;
_audit_creation_date             2017-07-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H18 N4 O4 Zn, 2(H2 O), H1.54 O0.54'
_chemical_formula_sum            'C28 H23.07 N4 O6.53 Zn'
_chemical_formula_weight         585.51
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.7484(7)
_cell_length_b                   10.2091(13)
_cell_length_c                   14.7961(11)
_cell_angle_alpha                80.673(8)
_cell_angle_beta                 89.866(6)
_cell_angle_gamma                70.745(9)
_cell_volume                     1229.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4088
_cell_measurement_temperature    173(10)
_cell_measurement_theta_min      3.6890
_cell_measurement_theta_max      28.2730
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.055
_exptl_absorpt_correction_T_min  0.55644
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             603
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0795
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8171
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.753
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector_area_resol_mean 16.1213
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3576
_reflns_number_total             4342
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         4342
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0467
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0552P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1253
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 H3WB-H3WA
 1.388 with sigma of 0.001
 O3W-H3WB
 0.85 with sigma of 0.001
 H2WB-O2W
 0.85 with sigma of 0.02
 H2WA-H2WB
 1.388 with sigma of 0.02
3. Others
 Fixed Sof: O3W(0.537) H3WA(0.537)
4.a Free rotating group:
 O1W(H1WA,H1WB), O2W(H2WA), O3W(H3WA)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C9(H9), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24),
  C26(H26)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.27565(4) 0.71160(4) 0.70022(2) 0.01655(15) Uani 1 1 d . . . . .
O1 O 0.2728(3) 0.5417(3) 0.79072(16) 0.0212(6) Uani 1 1 d . . . . .
O2 O 0.2328(3) 0.4698(3) 0.66218(16) 0.0274(6) Uani 1 1 d . . . . .
O3 O 0.3021(3) -0.1693(3) 0.79130(16) 0.0224(6) Uani 1 1 d . . . . .
O4 O 0.3027(3) -0.0269(3) 0.66148(16) 0.0258(6) Uani 1 1 d . . . . .
N1 N 0.1926(4) 0.8193(4) 0.0735(2) 0.0292(8) Uani 1 1 d . . . . .
N2 N 0.2577(3) 0.7422(3) 0.55701(19) 0.0151(6) Uani 1 1 d . . . . .
N3 N 0.0169(3) 0.8003(3) 0.66502(19) 0.0182(7) Uani 1 1 d . . . . .
N4 N 0.5239(3) 0.6424(3) 0.66050(19) 0.0180(7) Uani 1 1 d . . . . .
C1 C 0.3209(4) 0.7275(5) 0.1236(3) 0.0298(10) Uani 1 1 d . . . . .
H1 H 0.4023 0.6694 0.0934 0.036 Uiso 1 1 calc R . . . .
C2 C 0.3404(4) 0.7134(4) 0.2176(2) 0.0244(9) Uani 1 1 d . . . . .
H2 H 0.4338 0.6484 0.2487 0.029 Uiso 1 1 calc R . . . .
C3 C 0.2207(4) 0.7960(4) 0.2657(2) 0.0176(8) Uani 1 1 d . . . . .
C4 C 0.0882(4) 0.8930(4) 0.2137(2) 0.0234(9) Uani 1 1 d . . . . .
H4 H 0.0048 0.9521 0.2422 0.028 Uiso 1 1 calc R . . . .
C5 C 0.0798(4) 0.9022(5) 0.1199(3) 0.0308(10) Uani 1 1 d . . . . .
H5 H -0.0096 0.9699 0.0868 0.037 Uiso 1 1 calc R . . . .
C6 C 0.3915(4) 0.7059(4) 0.5104(2) 0.0162(7) Uani 1 1 d . . . . .
C7 C 0.3842(4) 0.7233(4) 0.4158(2) 0.0186(8) Uani 1 1 d . . . . .
H7 H 0.4791 0.6985 0.3845 0.022 Uiso 1 1 calc R . . . .
C8 C 0.2336(4) 0.7783(4) 0.3674(2) 0.0181(8) Uani 1 1 d . . . . .
C9 C 0.0954(4) 0.8145(4) 0.4181(2) 0.0187(8) Uani 1 1 d . . . . .
H9 H -0.0071 0.8508 0.3883 0.022 Uiso 1 1 calc R . . . .
C10 C 0.1108(4) 0.7964(4) 0.5125(2) 0.0165(7) Uani 1 1 d . . . . .
C11 C -0.0266(4) 0.8307(4) 0.5748(2) 0.0168(7) Uani 1 1 d . . . . .
C12 C -0.1876(4) 0.8900(4) 0.5429(2) 0.0203(8) Uani 1 1 d . . . . .
H12 H -0.2152 0.9110 0.4803 0.024 Uiso 1 1 calc R . . . .
C13 C -0.3060(4) 0.9172(4) 0.6057(2) 0.0228(9) Uani 1 1 d . . . . .
H13 H -0.4147 0.9577 0.5857 0.027 Uiso 1 1 calc R . . . .
C14 C -0.2620(4) 0.8839(4) 0.6984(2) 0.0226(8) Uani 1 1 d . . . . .
H14 H -0.3400 0.9003 0.7419 0.027 Uiso 1 1 calc R . . . .
C15 C -0.0997(4) 0.8258(4) 0.7246(2) 0.0224(8) Uani 1 1 d . . . . .
H15 H -0.0696 0.8031 0.7870 0.027 Uiso 1 1 calc R . . . .
C16 C 0.5457(4) 0.6460(4) 0.5696(2) 0.0171(8) Uani 1 1 d . . . . .
C17 C 0.6970(4) 0.5995(4) 0.5356(2) 0.0209(8) Uani 1 1 d . . . . .
H17 H 0.7088 0.6027 0.4729 0.025 Uiso 1 1 calc R . . . .
C18 C 0.8317(4) 0.5478(4) 0.5968(3) 0.0252(9) Uani 1 1 d . . . . .
H18 H 0.9353 0.5148 0.5756 0.030 Uiso 1 1 calc R . . . .
C19 C 0.8102(4) 0.5458(4) 0.6895(2) 0.0228(8) Uani 1 1 d . . . . .
H19 H 0.8990 0.5129 0.7315 0.027 Uiso 1 1 calc R . . . .
C20 C 0.6546(4) 0.5935(4) 0.7186(2) 0.0227(9) Uani 1 1 d . . . . .
H20 H 0.6401 0.5915 0.7811 0.027 Uiso 1 1 calc R . . . .
C22 C 0.2857(4) 0.2780(4) 0.8964(2) 0.0238(8) Uani 1 1 d . . . . .
H22 H 0.2770 0.3506 0.9289 0.029 Uiso 1 1 calc R . . . .
C23 C 0.3117(4) 0.1438(4) 0.9426(3) 0.0280(9) Uani 1 1 d . . . . .
H23 H 0.3208 0.1266 1.0064 0.034 Uiso 1 1 calc R . . . .
C24 C 0.3245(4) 0.0336(4) 0.8960(2) 0.0236(8) Uani 1 1 d . . . . .
H24 H 0.3434 -0.0569 0.9282 0.028 Uiso 1 1 calc R . . . .
C25 C 0.3089(4) 0.0599(4) 0.8005(2) 0.0180(8) Uani 1 1 d . . . . .
C26 C 0.2821(4) 0.1960(4) 0.7537(2) 0.0166(8) Uani 1 1 d . . . . .
H26 H 0.2707 0.2137 0.6900 0.020 Uiso 1 1 calc R . . . .
C27 C 0.2721(4) 0.3055(4) 0.8005(2) 0.0181(8) Uani 1 1 d . . . . .
C28 C 0.2548(4) 0.4488(4) 0.7464(2) 0.0172(8) Uani 1 1 d . . . . .
C29 C 0.3064(4) -0.0530(4) 0.7466(2) 0.0177(8) Uani 1 1 d . . . . .
O1W O 0.1095(4) 0.6646(4) -0.0581(2) 0.0442(8) Uani 1 1 d . . . . .
H1WA H 0.1311 0.7335 -0.0427 0.066 Uiso 1 1 d G . . . .
H1WB H 0.1794 0.6261 -0.0941 0.066 Uiso 1 1 d G . . . .
O2W O -0.1556(4) 0.5725(5) -0.0931(3) 0.0648(11) Uani 1 1 d D . . . .
H2WA H -0.0784 0.6021 -0.0825 0.097 Uiso 1 1 d DG . . . .
O3W O -0.4846(6) 0.6297(7) -0.0601(4) 0.0434(15) Uani 0.537 1 d D . P . .
H3WA H -0.4030 0.6522 -0.0785 0.065 Uiso 0.537 1 d DG . P . .
H3WB H -0.476(5) 0.549(2) -0.073(4) 0.29(7) Uiso 1 1 d D . . . .
H2WB H -0.157(13) 0.512(11) -0.044(5) 0.33(7) Uiso 1 1 d 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 O1 2.019(2) . ?
Zn1 O3 2.016(2) 1_565 ?
Zn1 N2 2.090(3) . ?
Zn1 N3 2.172(3) . ?
Zn1 N4 2.163(3) . ?
O1 C28 1.286(4) . ?
O2 C28 1.235(4) . ?
O3 Zn1 2.016(2) 1_545 ?
O3 C29 1.275(4) . ?
O4 C29 1.242(4) . ?
N1 C1 1.331(5) . ?
N1 C5 1.340(5) . ?
N2 C6 1.333(4) . ?
N2 C10 1.345(4) . ?
N3 C11 1.346(4) . ?
N3 C15 1.334(4) . ?
N4 C16 1.354(4) . ?
N4 C20 1.336(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.381(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.387(5) . ?
C3 C4 1.385(5) . ?
C3 C8 1.485(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.377(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.381(5) . ?
C6 C16 1.500(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.396(5) . ?
C8 C9 1.398(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.379(5) . ?
C10 C11 1.496(5) . ?
C11 C12 1.386(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.379(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.382(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.375(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.375(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.388(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.382(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.380(5) . ?
C20 H20 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.374(5) . ?
C22 C27 1.399(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.385(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.394(5) . ?
C25 C26 1.392(5) . ?
C25 C29 1.509(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.386(5) . ?
C27 C28 1.510(5) . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8495 . ?
O2W H2WA 0.8501 . ?
O2W H2WB 0.87(2) . ?
O3W H3WA 0.8500 . ?
O3W H3WB 0.8500(11) . ?

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 N2 128.46(10) . . ?
O1 Zn1 N3 97.72(10) . . ?
O1 Zn1 N4 101.00(10) . . ?
O3 Zn1 O1 98.00(10) 1_565 . ?
O3 Zn1 N2 133.54(11) 1_565 . ?
O3 Zn1 N3 101.53(10) 1_565 . ?
O3 Zn1 N4 97.85(10) 1_565 . ?
N2 Zn1 N3 75.50(10) . . ?
N2 Zn1 N4 75.31(10) . . ?
N4 Zn1 N3 150.79(11) . . ?
C28 O1 Zn1 109.0(2) . . ?
C29 O3 Zn1 108.0(2) . 1_545 ?
C1 N1 C5 115.8(3) . . ?
C6 N2 Zn1 119.9(2) . . ?
C6 N2 C10 120.4(3) . . ?
C10 N2 Zn1 119.7(2) . . ?
C11 N3 Zn1 115.9(2) . . ?
C15 N3 Zn1 125.7(2) . . ?
C15 N3 C11 118.4(3) . . ?
C16 N4 Zn1 116.4(2) . . ?
C20 N4 Zn1 125.0(2) . . ?
C20 N4 C16 118.5(3) . . ?
N1 C1 H1 118.0 . . ?
N1 C1 C2 124.0(4) . . ?
C2 C1 H1 118.0 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0(3) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C8 121.5(3) . . ?
C4 C3 C2 116.1(3) . . ?
C4 C3 C8 122.4(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 H4 119.9 . . ?
N1 C5 C4 123.9(4) . . ?
N1 C5 H5 118.0 . . ?
C4 C5 H5 118.0 . . ?
N2 C6 C7 121.5(3) . . ?
N2 C6 C16 114.1(3) . . ?
C7 C6 C16 124.4(3) . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 119.6(3) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 C3 121.2(3) . . ?
C7 C8 C9 117.6(3) . . ?
C9 C8 C3 121.2(3) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(3) . . ?
C10 C9 H9 120.0 . . ?
N2 C10 C9 120.9(3) . . ?
N2 C10 C11 113.7(3) . . ?
C9 C10 C11 125.5(3) . . ?
N3 C11 C10 115.2(3) . . ?
N3 C11 C12 121.8(3) . . ?
C12 C11 C10 123.0(3) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 C11 118.8(3) . . ?
C13 C12 H12 120.6 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.5(3) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 120.9 . . ?
C15 C14 C13 118.2(3) . . ?
C15 C14 H14 120.9 . . ?
N3 C15 C14 123.2(3) . . ?
N3 C15 H15 118.4 . . ?
C14 C15 H15 118.4 . . ?
N4 C16 C6 114.2(3) . . ?
N4 C16 C17 122.3(3) . . ?
C17 C16 C6 123.6(3) . . ?
C16 C17 H17 120.7 . . ?
C16 C17 C18 118.7(3) . . ?
C18 C17 H17 120.7 . . ?
C17 C18 H18 120.4 . . ?
C19 C18 C17 119.3(3) . . ?
C19 C18 H18 120.4 . . ?
C18 C19 H19 120.6 . . ?
C20 C19 C18 118.8(3) . . ?
C20 C19 H19 120.6 . . ?
N4 C20 C19 122.5(3) . . ?
N4 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
C23 C22 H22 120.0 . . ?
C23 C22 C27 120.0(3) . . ?
C27 C22 H22 120.0 . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.3(3) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119.3(4) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 C29 121.6(3) . . ?
C26 C25 C24 119.3(3) . . ?
C26 C25 C29 118.9(3) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.2(3) . . ?
C27 C26 H26 119.4 . . ?
C22 C27 C28 122.0(3) . . ?
C26 C27 C22 118.8(3) . . ?
C26 C27 C28 119.1(3) . . ?
O1 C28 C27 117.6(3) . . ?
O2 C28 O1 123.0(3) . . ?
O2 C28 C27 119.3(3) . . ?
O3 C29 C25 117.7(3) . . ?
O4 C29 O3 123.2(3) . . ?
O4 C29 C25 119.0(3) . . ?
H1WA O1W H1WB 109.5 . . ?
H2WA O2W H2WB 105.3 . . ?
H3WA O3W H3WB 109.5 . . ?

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 O1 C28 O2 -4.2(4) . . . . ?
Zn1 O1 C28 C27 171.9(2) . . . . ?
Zn1 O3 C29 O4 -3.3(4) 1_545 . . . ?
Zn1 O3 C29 C25 174.0(2) 1_545 . . . ?
Zn1 N2 C6 C7 179.4(3) . . . . ?
Zn1 N2 C6 C16 -0.6(4) . . . . ?
Zn1 N2 C10 C9 -178.4(3) . . . . ?
Zn1 N2 C10 C11 0.8(4) . . . . ?
Zn1 N3 C11 C10 0.9(4) . . . . ?
Zn1 N3 C11 C12 -178.9(3) . . . . ?
Zn1 N3 C15 C14 179.2(3) . . . . ?
Zn1 N4 C16 C6 3.2(4) . . . . ?
Zn1 N4 C16 C17 -177.3(3) . . . . ?
Zn1 N4 C20 C19 177.5(3) . . . . ?
N1 C1 C2 C3 1.2(6) . . . . ?
N2 C6 C7 C8 -0.9(5) . . . . ?
N2 C6 C16 N4 -1.8(4) . . . . ?
N2 C6 C16 C17 178.8(3) . . . . ?
N2 C10 C11 N3 -1.1(4) . . . . ?
N2 C10 C11 C12 178.7(3) . . . . ?
N3 C11 C12 C13 -0.6(5) . . . . ?
N4 C16 C17 C18 -0.3(6) . . . . ?
C1 N1 C5 C4 -2.4(6) . . . . ?
C1 C2 C3 C4 -2.0(5) . . . . ?
C1 C2 C3 C8 176.7(3) . . . . ?
C2 C3 C4 C5 0.8(5) . . . . ?
C2 C3 C8 C7 25.7(5) . . . . ?
C2 C3 C8 C9 -153.5(3) . . . . ?
C3 C4 C5 N1 1.5(6) . . . . ?
C3 C8 C9 C10 179.7(3) . . . . ?
C4 C3 C8 C7 -155.7(3) . . . . ?
C4 C3 C8 C9 25.2(5) . . . . ?
C5 N1 C1 C2 1.0(6) . . . . ?
C6 N2 C10 C9 0.5(5) . . . . ?
C6 N2 C10 C11 179.7(3) . . . . ?
C6 C7 C8 C3 -178.8(3) . . . . ?
C6 C7 C8 C9 0.4(5) . . . . ?
C6 C16 C17 C18 179.1(3) . . . . ?
C7 C6 C16 N4 178.3(3) . . . . ?
C7 C6 C16 C17 -1.2(6) . . . . ?
C7 C8 C9 C10 0.5(5) . . . . ?
C8 C3 C4 C5 -177.9(3) . . . . ?
C8 C9 C10 N2 -1.0(5) . . . . ?
C8 C9 C10 C11 180.0(3) . . . . ?
C9 C10 C11 N3 178.0(3) . . . . ?
C9 C10 C11 C12 -2.2(6) . . . . ?
C10 N2 C6 C7 0.5(5) . . . . ?
C10 N2 C6 C16 -179.5(3) . . . . ?
C10 C11 C12 C13 179.6(3) . . . . ?
C11 N3 C15 C14 -1.2(6) . . . . ?
C11 C12 C13 C14 -0.6(5) . . . . ?
C12 C13 C14 C15 0.8(5) . . . . ?
C13 C14 C15 N3 0.1(6) . . . . ?
C15 N3 C11 C10 -178.8(3) . . . . ?
C15 N3 C11 C12 1.4(5) . . . . ?
C16 N4 C20 C19 -0.5(5) . . . . ?
C16 C6 C7 C8 179.0(3) . . . . ?
C16 C17 C18 C19 -0.7(6) . . . . ?
C17 C18 C19 C20 1.0(6) . . . . ?
C18 C19 C20 N4 -0.5(6) . . . . ?
C20 N4 C16 C6 -178.6(3) . . . . ?
C20 N4 C16 C17 0.9(5) . . . . ?
C22 C23 C24 C25 -0.7(5) . . . . ?
C22 C27 C28 O1 8.4(5) . . . . ?
C22 C27 C28 O2 -175.4(3) . . . . ?
C23 C22 C27 C26 1.3(5) . . . . ?
C23 C22 C27 C28 -175.8(3) . . . . ?
C23 C24 C25 C26 0.5(5) . . . . ?
C23 C24 C25 C29 -174.3(3) . . . . ?
C24 C25 C26 C27 0.6(5) . . . . ?
C24 C25 C29 O3 7.2(4) . . . . ?
C24 C25 C29 O4 -175.4(3) . . . . ?
C25 C26 C27 C22 -1.5(5) . . . . ?
C25 C26 C27 C28 175.7(3) . . . . ?
C26 C25 C29 O3 -167.7(3) . . . . ?
C26 C25 C29 O4 9.7(4) . . . . ?
C26 C27 C28 O1 -168.7(3) . . . . ?
C26 C27 C28 O2 7.5(5) . . . . ?
C27 C22 C23 C24 -0.2(5) . . . . ?
C29 C25 C26 C27 175.6(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
