# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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 1814916'
_audit_update_record             
;
2018-04-24 deposited with the CCDC.
2018-04-25 downloaded from the CCDC.
;
_audit_creation_date             2018-04-23
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H20 N4 O5 Zn'
_chemical_formula_sum            'C29 H20 N4 O5 Zn'
_chemical_formula_weight         569.86
_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   12.696(2)
_cell_length_b                   15.239(3)
_cell_length_c                   27.961(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5409.8(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4256
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      21.907
_cell_measurement_theta_min      2.212
_shelx_estimated_absorpt_T_max   0.870
_shelx_estimated_absorpt_T_min   0.763
_exptl_absorpt_coefficient_mu    0.953
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0787
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            37365
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.457
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3121
_reflns_number_total             4753
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         4753
_refine_ls_number_restraints     106
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0509
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0793P)²+3.3815P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1537
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O4A-O3A
 2.2 with sigma of 0.02
 N4A-O5A
 1.2 with sigma of 0.02
 O4A-O5A = O5A-O3A
 2.2 with sigma of 0.02
 O4A-N4A = N4A-O3A
 1.2 with sigma of 0.02
 Zn1-O4A
 2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N4) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O5) \\sim
Ueq, Uanis(O3A) \\sim Ueq, Uanis(N4A) \\sim Ueq, Uanis(O4A) \\sim Ueq,
Uanis(O5A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 N4, O3, O4, O5, Zn1, O3A, N4A, O4A, O5A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O3A)=Sof(N4A)=Sof(O4A)=Sof(O5A)=1-FVAR(1)
 Sof(N4)=Sof(O3)=Sof(O4)=Sof(O5)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C12(H12), C13(H13),
 C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24),
  C26(H26), C27(H27), C28(H28), C29(H29)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
C1 C 0.6193(3) 0.1774(2) 0.80072(13) 0.0494(10) Uani 1 1 d . . . . .
C2 C 0.6344(4) 0.1754(3) 0.84977(14) 0.0558(11) Uani 1 1 d . . . . .
H2 H 0.6663 0.2228 0.8650 0.067 Uiso 1 1 calc R . . . .
C3 C 0.6027(3) 0.1043(3) 0.87598(14) 0.0573(11) Uani 1 1 d . . . . .
H3 H 0.6151 0.1032 0.9088 0.069 Uiso 1 1 calc R . . . .
C4 C 0.5530(3) 0.0344(3) 0.85464(14) 0.0493(10) Uani 1 1 d . . . . .
C5 C 0.5357(3) 0.0365(3) 0.80613(15) 0.0581(11) Uani 1 1 d . . . . .
H5 H 0.5010 -0.0100 0.7914 0.070 Uiso 1 1 calc R . . . .
C6 C 0.5691(4) 0.1068(3) 0.77895(14) 0.0571(11) Uani 1 1 d . . . . .
H6 H 0.5581 0.1070 0.7461 0.068 Uiso 1 1 calc R . . . .
C7 C 0.5122(4) -0.0399(3) 0.88326(18) 0.0658(12) Uani 1 1 d . . . . .
C8 C 0.7038(3) 0.2391(3) 0.72973(13) 0.0512(10) Uani 1 1 d . . . . .
C9 C 0.7578(4) 0.1618(3) 0.71976(14) 0.0608(12) Uani 1 1 d . . . . .
H9 H 0.7628 0.1183 0.7430 0.073 Uiso 1 1 calc R . . . .
C10 C 0.8035(3) 0.1492(3) 0.67596(13) 0.0568(11) Uani 1 1 d . . . . .
H10 H 0.8353 0.0957 0.6691 0.068 Uiso 1 1 calc R . . . .
C11 C 0.8034(3) 0.2147(3) 0.64175(13) 0.0487(9) Uani 1 1 d . . . . .
C12 C 0.7520(3) 0.2931(3) 0.65214(12) 0.0510(10) Uani 1 1 d . . . . .
H12 H 0.7513 0.3380 0.6296 0.061 Uiso 1 1 calc R . . . .
C13 C 0.7026(3) 0.3046(3) 0.69516(14) 0.0531(10) Uani 1 1 d . . . . .
H13 H 0.6676 0.3570 0.7013 0.064 Uiso 1 1 calc R . . . .
C14 C 0.8566(3) 0.2021(3) 0.59514(13) 0.0497(10) Uani 1 1 d . . . . .
C15 C 0.8520(3) 0.1216(3) 0.57073(14) 0.0525(10) Uani 1 1 d . . . . .
H15 H 0.8152 0.0746 0.5838 0.063 Uiso 1 1 calc R . . . .
C16 C 0.9018(3) 0.1127(3) 0.52771(13) 0.0547(10) Uani 1 1 d . . . . .
H16 H 0.8962 0.0595 0.5116 0.066 Uiso 1 1 calc R . . . .
C17 C 0.9628(4) 0.2532(3) 0.53080(15) 0.0653(13) Uani 1 1 d . . . . .
H17 H 1.0016 0.2985 0.5172 0.078 Uiso 1 1 calc R . . . .
C18 C 0.9134(4) 0.2679(3) 0.57354(14) 0.0589(11) Uani 1 1 d . . . . .
H18 H 0.9182 0.3226 0.5881 0.071 Uiso 1 1 calc R . . . .
C19 C 0.6231(4) 0.3352(2) 0.79090(13) 0.0526(10) Uani 1 1 d . . . . .
C20 C 0.5180(4) 0.3513(3) 0.80277(16) 0.0582(11) Uani 1 1 d . . . . .
H20 H 0.4669 0.3091 0.7965 0.070 Uiso 1 1 calc R . . . .
C21 C 0.4904(4) 0.4292(3) 0.82359(14) 0.0558(11) Uani 1 1 d . . . . .
H21 H 0.4203 0.4388 0.8317 0.067 Uiso 1 1 calc R . . . .
C22 C 0.5638(3) 0.4943(3) 0.83285(13) 0.0496(10) Uani 1 1 d . . . . .
C23 C 0.6661(4) 0.4785(3) 0.81934(14) 0.0610(11) Uani 1 1 d . . . . .
H23 H 0.7168 0.5216 0.8243 0.073 Uiso 1 1 calc R . . . .
C24 C 0.6951(4) 0.3998(3) 0.79854(15) 0.0620(12) Uani 1 1 d . . . . .
H24 H 0.7648 0.3909 0.7896 0.074 Uiso 1 1 calc R . . . .
C25 C 0.5340(3) 0.5764(3) 0.85780(13) 0.0511(10) Uani 1 1 d . . . . .
C26 C 0.4572(4) 0.5787(3) 0.89288(16) 0.0641(12) Uani 1 1 d . . . . .
H26 H 0.4201 0.5279 0.9004 0.077 Uiso 1 1 calc R . . . .
C27 C 0.4349(4) 0.6555(3) 0.91684(16) 0.0617(12) Uani 1 1 d . . . . .
H27 H 0.3823 0.6550 0.9400 0.074 Uiso 1 1 calc R . . . .
C28 C 0.5561(4) 0.7293(3) 0.87471(18) 0.0699(13) Uani 1 1 d . . . . .
H28 H 0.5911 0.7815 0.8679 0.084 Uiso 1 1 calc R . . . .
C29 C 0.5823(4) 0.6550(3) 0.84835(18) 0.0730(14) Uani 1 1 d . . . . .
H29 H 0.6326 0.6586 0.8243 0.088 Uiso 1 1 calc R . . . .
N1 N 0.6520(3) 0.2509(2) 0.77363(11) 0.0624(10) Uani 1 1 d . . . . .
N2 N 0.9577(3) 0.1766(2) 0.50787(11) 0.0525(9) Uani 1 1 d . . . . .
N3 N 0.4850(3) 0.7297(2) 0.90846(12) 0.0549(9) Uani 1 1 d . . . . .
N4 N 1.2239(6) 0.1482(5) 0.4935(3) 0.105(2) Uani 0.894(8) 1 d . U P A 1
O1 O 0.5499(3) -0.0545(2) 0.92341(12) 0.0807(10) Uani 1 1 d . . . . .
O2 O 0.4398(4) -0.0843(2) 0.86752(14) 0.1088(14) Uani 1 1 d . . . . .
O3 O 1.1757(4) 0.1040(3) 0.4621(2) 0.0969(16) Uani 0.894(8) 1 d . U P A 1
O4 O 1.1924(4) 0.2270(4) 0.4995(2) 0.124(2) Uani 0.894(8) 1 d . U P A 1
O5 O 1.2989(6) 0.1190(6) 0.5147(3) 0.188(3) Uani 0.894(8) 1 d . U P A 1
Zn1 Zn 1.03820(4) 0.15592(3) 0.44529(2) 0.0522(2) Uani 1 1 d D U . . .
O3A O 1.172(4) 0.075(2) 0.4872(15) 0.102(9) Uani 0.106(8) 1 d D U P A 2
N4A N 1.193(7) 0.155(2) 0.4930(18) 0.110(9) Uani 0.106(8) 1 d D U P A 2
O4A O 1.178(2) 0.207(2) 0.4593(14) 0.107(9) Uani 0.106(8) 1 d D U P A 2
O5A O 1.234(5) 0.182(3) 0.5309(14) 0.139(13) Uani 0.106(8) 1 d D U P A 2


_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 1.385(5) . ?
C1 C6 1.390(6) . ?
C1 N1 1.415(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.370(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.374(6) . ?
C4 C5 1.374(6) . ?
C4 C7 1.480(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.381(6) . ?
C6 H6 0.9300 . ?
C7 O1 1.240(6) . ?
C7 O2 1.224(6) . ?
C7 Zn1 2.558(5) 2_655 ?
C8 C9 1.392(5) . ?
C8 C13 1.389(5) . ?
C8 N1 1.404(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.369(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.382(5) . ?
C11 C12 1.392(5) . ?
C11 C14 1.480(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.368(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.404(5) . ?
C14 C18 1.375(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.366(5) . ?
C16 H16 0.9300 . ?
C16 N2 1.327(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.369(6) . ?
C17 N2 1.333(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.396(6) . ?
C19 C24 1.360(6) . ?
C19 N1 1.420(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.369(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.385(6) . ?
C22 C23 1.374(6) . ?
C22 C25 1.482(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.383(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.384(6) . ?
C25 C29 1.371(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.378(6) . ?
C27 H27 0.9300 . ?
C27 N3 1.318(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.392(6) . ?
C28 N3 1.306(5) . ?
C29 H29 0.9300 . ?
N2 Zn1 2.050(3) . ?
N3 Zn1 2.045(3) 2_665 ?
N4 O3 1.265(8) . ?
N4 O4 1.276(9) . ?
N4 O5 1.207(9) . ?
O1 Zn1 2.003(3) 2_655 ?
O2 Zn1 2.449(4) 2_655 ?
O3 Zn1 1.974(5) . ?
Zn1 C7 2.558(5) 2_654 ?
Zn1 N3 2.045(3) 2_664 ?
Zn1 O1 2.003(3) 2_654 ?
Zn1 O2 2.449(4) 2_654 ?
Zn1 O3A 2.41(4) . ?
Zn1 O4A 1.981(19) . ?
O3A N4A 1.249(18) . ?
N4A O4A 1.246(18) . ?
N4A O5A 1.250(18) . ?

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 C6 118.7(4) . . ?
C2 C1 N1 120.4(4) . . ?
C6 C1 N1 120.8(3) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.4(4) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.1(4) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C5 119.0(4) . . ?
C3 C4 C7 121.2(4) . . ?
C5 C4 C7 119.7(4) . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(4) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120.0(4) . . ?
C5 C6 H6 120.0 . . ?
C4 C7 Zn1 169.4(4) . 2_655 ?
O1 C7 C4 119.5(5) . . ?
O1 C7 Zn1 50.1(2) . 2_655 ?
O2 C7 C4 119.4(5) . . ?
O2 C7 O1 121.1(5) . . ?
O2 C7 Zn1 71.0(3) . 2_655 ?
C9 C8 N1 120.9(3) . . ?
C13 C8 C9 118.3(3) . . ?
C13 C8 N1 120.8(4) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.5(4) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.2(4) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 C12 118.4(3) . . ?
C10 C11 C14 121.0(3) . . ?
C12 C11 C14 120.6(3) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.6(4) . . ?
C13 C12 H12 119.7 . . ?
C8 C13 H13 119.5 . . ?
C12 C13 C8 121.0(4) . . ?
C12 C13 H13 119.5 . . ?
C15 C14 C11 121.5(4) . . ?
C18 C14 C11 122.1(4) . . ?
C18 C14 C15 116.4(4) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.7(4) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 118.6 . . ?
N2 C16 C15 122.9(4) . . ?
N2 C16 H16 118.6 . . ?
C18 C17 H17 118.6 . . ?
N2 C17 H17 118.6 . . ?
N2 C17 C18 122.7(4) . . ?
C14 C18 H18 119.8 . . ?
C17 C18 C14 120.3(4) . . ?
C17 C18 H18 119.8 . . ?
C20 C19 N1 119.1(4) . . ?
C24 C19 C20 118.5(4) . . ?
C24 C19 N1 122.3(4) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 119.9(4) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 119.1 . . ?
C20 C21 C22 121.9(4) . . ?
C22 C21 H21 119.1 . . ?
C21 C22 C25 121.4(4) . . ?
C23 C22 C21 117.4(4) . . ?
C23 C22 C25 121.2(4) . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.2(4) . . ?
C24 C23 H23 119.4 . . ?
C19 C24 C23 121.0(4) . . ?
C19 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C26 C25 C22 122.3(4) . . ?
C29 C25 C22 122.2(4) . . ?
C29 C25 C26 115.4(4) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.7(4) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 118.5 . . ?
N3 C27 C26 122.9(4) . . ?
N3 C27 H27 118.5 . . ?
C29 C28 H28 118.3 . . ?
N3 C28 H28 118.3 . . ?
N3 C28 C29 123.5(4) . . ?
C25 C29 C28 120.2(4) . . ?
C25 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C1 N1 C19 117.3(3) . . ?
C8 N1 C1 120.3(3) . . ?
C8 N1 C19 122.3(3) . . ?
C16 N2 C17 117.9(3) . . ?
C16 N2 Zn1 120.7(3) . . ?
C17 N2 Zn1 121.4(3) . . ?
C27 N3 Zn1 124.9(3) . 2_665 ?
C28 N3 C27 117.2(4) . . ?
C28 N3 Zn1 117.9(3) . 2_665 ?
O3 N4 O4 116.2(7) . . ?
O5 N4 O3 121.7(9) . . ?
O5 N4 O4 122.0(9) . . ?
C7 O1 Zn1 101.5(3) . 2_655 ?
C7 O2 Zn1 80.9(3) . 2_655 ?
N4 O3 Zn1 112.3(5) . . ?
N2 Zn1 C7 124.07(16) . 2_654 ?
N2 Zn1 O2 152.01(14) . 2_654 ?
N2 Zn1 O3A 90.9(11) . . ?
N3 Zn1 C7 102.22(14) 2_664 2_654 ?
N3 Zn1 N2 103.12(13) 2_664 . ?
N3 Zn1 O2 87.09(13) 2_664 2_654 ?
N3 Zn1 O3A 141.4(9) 2_664 . ?
O1 Zn1 C7 28.36(15) 2_654 2_654 ?
O1 Zn1 N2 95.81(14) 2_654 . ?
O1 Zn1 N3 115.03(15) 2_654 2_664 ?
O1 Zn1 O2 56.54(13) 2_654 2_654 ?
O1 Zn1 O3A 98.7(8) 2_654 . ?
O2 Zn1 C7 28.18(13) 2_654 2_654 ?
O3 Zn1 C7 96.04(19) . 2_654 ?
O3 Zn1 N2 107.4(2) . . ?
O3 Zn1 N3 126.09(19) . 2_664 ?
O3 Zn1 O1 104.88(18) . 2_654 ?
O3 Zn1 O2 86.1(2) . 2_654 ?
O3A Zn1 C7 98.9(8) . 2_654 ?
O3A Zn1 O2 97.2(10) . 2_654 ?
O4A Zn1 C7 129.0(14) . 2_654 ?
O4A Zn1 N2 102.7(13) . . ?
O4A Zn1 N3 83.9(10) . 2_664 ?
O4A Zn1 O1 149.8(13) . 2_654 ?
O4A Zn1 O2 104.3(14) . 2_654 ?
O4A Zn1 O3A 57.8(9) . . ?
N4A O3A Zn1 74(3) . . ?
O3A N4A O5A 121(2) . . ?
O4A N4A O3A 119(2) . . ?
O4A N4A O5A 120(2) . . ?
N4A O4A Zn1 92(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
C1 C2 C3 C4 -1.7(7) . . . . ?
C2 C1 C6 C5 -0.2(6) . . . . ?
C2 C1 N1 C8 136.8(4) . . . . ?
C2 C1 N1 C19 -47.9(6) . . . . ?
C2 C3 C4 C5 0.4(6) . . . . ?
C2 C3 C4 C7 -175.8(4) . . . . ?
C3 C4 C5 C6 1.1(6) . . . . ?
C3 C4 C7 O1 -22.8(7) . . . . ?
C3 C4 C7 O2 155.1(5) . . . . ?
C3 C4 C7 Zn1 -13(2) . . . 2_655 ?
C4 C5 C6 C1 -1.1(7) . . . . ?
C4 C7 O1 Zn1 177.6(3) . . . 2_655 ?
C4 C7 O2 Zn1 -177.6(4) . . . 2_655 ?
C5 C4 C7 O1 161.0(4) . . . . ?
C5 C4 C7 O2 -21.1(7) . . . . ?
C5 C4 C7 Zn1 171.2(16) . . . 2_655 ?
C6 C1 C2 C3 1.6(6) . . . . ?
C6 C1 N1 C8 -44.9(6) . . . . ?
C6 C1 N1 C19 130.4(4) . . . . ?
C7 C4 C5 C6 177.3(4) . . . . ?
C8 C9 C10 C11 4.3(7) . . . . ?
C9 C8 C13 C12 0.8(6) . . . . ?
C9 C8 N1 C1 -23.6(6) . . . . ?
C9 C8 N1 C19 161.2(4) . . . . ?
C9 C10 C11 C12 -2.4(7) . . . . ?
C9 C10 C11 C14 177.6(4) . . . . ?
C10 C11 C12 C13 -0.3(6) . . . . ?
C10 C11 C14 C15 39.6(6) . . . . ?
C10 C11 C14 C18 -140.0(4) . . . . ?
C11 C12 C13 C8 1.1(6) . . . . ?
C11 C14 C15 C16 179.8(4) . . . . ?
C11 C14 C18 C17 178.9(4) . . . . ?
C12 C11 C14 C15 -140.4(4) . . . . ?
C12 C11 C14 C18 40.0(6) . . . . ?
C13 C8 C9 C10 -3.4(7) . . . . ?
C13 C8 N1 C1 156.4(4) . . . . ?
C13 C8 N1 C19 -18.7(6) . . . . ?
C14 C11 C12 C13 179.7(4) . . . . ?
C14 C15 C16 N2 1.8(6) . . . . ?
C15 C14 C18 C17 -0.7(6) . . . . ?
C15 C16 N2 C17 -1.6(6) . . . . ?
C15 C16 N2 Zn1 176.0(3) . . . . ?
C18 C14 C15 C16 -0.6(6) . . . . ?
C18 C17 N2 C16 0.2(7) . . . . ?
C18 C17 N2 Zn1 -177.4(4) . . . . ?
C19 C20 C21 C22 0.9(7) . . . . ?
C20 C19 C24 C23 2.5(6) . . . . ?
C20 C19 N1 C1 -50.8(6) . . . . ?
C20 C19 N1 C8 124.5(4) . . . . ?
C20 C21 C22 C23 1.4(6) . . . . ?
C20 C21 C22 C25 -176.6(4) . . . . ?
C21 C22 C23 C24 -1.8(6) . . . . ?
C21 C22 C25 C26 33.4(6) . . . . ?
C21 C22 C25 C29 -148.0(5) . . . . ?
C22 C23 C24 C19 -0.2(7) . . . . ?
C22 C25 C26 C27 177.0(4) . . . . ?
C22 C25 C29 C28 -176.1(4) . . . . ?
C23 C22 C25 C26 -144.6(4) . . . . ?
C23 C22 C25 C29 34.1(6) . . . . ?
C24 C19 C20 C21 -2.9(6) . . . . ?
C24 C19 N1 C1 126.0(4) . . . . ?
C24 C19 N1 C8 -58.8(6) . . . . ?
C25 C22 C23 C24 176.2(4) . . . . ?
C25 C26 C27 N3 -0.7(7) . . . . ?
C26 C25 C29 C28 2.7(7) . . . . ?
C26 C27 N3 C28 2.2(7) . . . . ?
C26 C27 N3 Zn1 -176.3(3) . . . 2_665 ?
C29 C25 C26 C27 -1.7(7) . . . . ?
C29 C28 N3 C27 -1.2(7) . . . . ?
C29 C28 N3 Zn1 177.4(4) . . . 2_665 ?
N1 C1 C2 C3 179.9(4) . . . . ?
N1 C1 C6 C5 -178.5(4) . . . . ?
N1 C8 C9 C10 176.7(4) . . . . ?
N1 C8 C13 C12 -179.3(4) . . . . ?
N1 C19 C20 C21 174.0(4) . . . . ?
N1 C19 C24 C23 -174.2(4) . . . . ?
N2 C17 C18 C14 1.0(7) . . . . ?
N3 C28 C29 C25 -1.3(8) . . . . ?
O1 C7 O2 Zn1 0.2(4) . . . 2_655 ?
O2 C7 O1 Zn1 -0.3(6) . . . 2_655 ?
O4 N4 O3 Zn1 -17.9(9) . . . . ?
O5 N4 O3 Zn1 165.9(7) . . . . ?
Zn1 O3A N4A O4A -38(7) . . . . ?
Zn1 O3A N4A O5A 147(10) . . . . ?
O3A N4A O4A Zn1 46(9) . . . . ?
O5A N4A O4A Zn1 -139(9) . . . . ?

_platon_squeeze_details          ?
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 0.000 0.000 0.000 123 10 ' '
2 0.000 0.500 0.500 123 10 ' '
3 0.500 0.500 0.000 123 10 ' '
4 0.500 1.000 0.500 123 10 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
