# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_XYP-1
_database_code_depnum_ccdc_archive 'CCDC 1850563'
_audit_update_record             
;
2018-06-20 deposited with the CCDC.
2018-09-12 downloaded from the CCDC.
;
_audit_creation_date             2018-06-19
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C132 H72 N4 O26 Zn8)'
_chemical_formula_sum            'C66 H36 N2 O13 Zn4'
_chemical_formula_weight         1326.45
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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      tetragonal
_space_group_IT_number           136
_space_group_name_H-M_alt        'P 42/m n m'
_space_group_name_Hall           '-P 4n 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y, x, -z'
'-y, -x, -z'
'-x, -y, -z'
'x, y, -z'
'y-1/2, -x-1/2, -z-1/2'
'-y-1/2, x-1/2, -z-1/2'
'x-1/2, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z-1/2'
'-y, -x, z'
'y, x, z'

_cell_length_a                   26.3989(3)
_cell_length_b                   26.3989(3)
_cell_length_c                   19.2174(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13392.6(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18265
_cell_measurement_temperature    301.7(5)
_cell_measurement_theta_max      73.9160
_cell_measurement_theta_min      3.7720
_shelx_estimated_absorpt_T_max   0.897
_shelx_estimated_absorpt_T_min   0.875
_exptl_absorpt_coefficient_mu    0.529
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.329
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             1340
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            45163
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.401
_diffrn_reflns_theta_min         3.744
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      301.7(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     17.00  44.00   0.50    5.00    --    0.00  19.00-150.00   54
  2  ω    -30.00  73.00   0.50    5.00    --    0.00  57.00   0.00  206
  3  ω     67.00 124.00   0.50  110.00    --   95.80  82.00 150.00  114
  4  ω      7.00 129.00   0.50  110.00    --   95.80 -77.00 -60.00  244
  5  ω     75.00 121.00   0.50  110.00    --   95.80  61.00-120.00   92
  6  ω    116.00 178.00   0.50  110.00    --   95.80  77.00-180.00  124
  7  ω     63.00 105.00   0.50  110.00    --   95.80  77.00-180.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0432229000
_diffrn_orient_matrix_UB_12      -0.0377678000
_diffrn_orient_matrix_UB_13      -0.0142286000
_diffrn_orient_matrix_UB_21      -0.0363766000
_diffrn_orient_matrix_UB_22      0.0444754000
_diffrn_orient_matrix_UB_23      -0.0139480000
_diffrn_orient_matrix_UB_31      0.0145353000
_diffrn_orient_matrix_UB_32      -0.0009999000
_diffrn_orient_matrix_UB_33      -0.0776869000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5791
_reflns_number_total             7203
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.033
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         7203
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0486
_refine_ls_restrained_S_all      1.021
_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)+(0.1201P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1503
_refine_ls_wR_factor_ref         0.1562
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: Zn1(0.25) Zn2(0.25) O2(0.5) O3(0.5) O4(0.25) O5(0.25) C3(0.5)
 H3(0.5) C4(0.5) H4(0.5) C6(0.5) H6(0.5) C7(0.5) H7(0.5) C15(0.5) H15(0.5)
 C16(0.5) H16(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C12(H12), C13(H13), C15(H15), C16(H16)
;
_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
Zn1 Zn 0.47035(2) -0.47035(2) 1.41717(2) 0.06280(13) Uani 0.5 2 d S T P . .
Zn2 Zn 0.51291(2) -0.42749(2) 1.500000 0.06748(14) Uani 0.5 2 d S T P . .
O1 O 0.500000 -0.500000 1.500000 0.0618(4) Uani 1 8 d S T P . .
O2 O 0.55117(8) -0.40746(7) 1.41888(8) 0.0990(4) Uani 0.5 1 d . . . . .
O3 O 0.52117(7) -0.43786(7) 1.35995(9) 0.0945(4) Uani 0.5 1 d . . . . .
O4 O 0.92058(5) -0.07942(5) 1.05659(12) 0.1207(10) Uani 0.5 2 d S T P . .
O5 O 0.94955(10) -0.10964(9) 1.000000 0.1113(8) Uani 0.5 2 d S T P . .
N1 N 0.75300(5) -0.24700(5) 1.000000 0.1665(15) Uani 1 4 d S T P . .
C1 C 0.56774(4) -0.43226(4) 1.36822(8) 0.0867(4) Uani 1 2 d S T P . .
C2 C 0.59556(4) -0.40444(4) 1.31356(8) 0.1038(5) Uani 1 2 d S T P . .
C3 C 0.57203(12) -0.38844(13) 1.25460(13) 0.1262(11) Uani 0.5 1 d . . . . .
H3 H 0.537746 -0.395113 1.248328 0.151 Uiso 0.5 1 calc R . . . .
C4 C 0.59866(13) -0.36215(14) 1.20341(14) 0.1448(15) Uani 0.5 1 d . . . . .
H4 H 0.581853 -0.351877 1.163293 0.174 Uiso 0.5 1 calc R . . . .
C5 C 0.64883(5) -0.35117(5) 1.21093(10) 0.1406(10) Uani 1 2 d S T P . .
C6 C 0.63116(16) -0.32722(13) 1.27011(15) 0.1595(18) Uani 0.5 1 d . . . . .
H6 H 0.637014 -0.292709 1.275570 0.191 Uiso 0.5 1 calc R . . . .
C7 C 0.60493(15) -0.35314(12) 1.32165(14) 0.1392(13) Uani 0.5 1 d . . . . .
H7 H 0.593751 -0.336217 1.361218 0.167 Uiso 0.5 1 calc R . . . .
C8 C 0.67685(5) -0.32315(5) 1.15717(10) 0.1536(12) Uani 1 2 d S T P . .
C9 C 0.66842(5) -0.33158(5) 1.08686(9) 0.1489(12) Uani 1 2 d S T P . .
H9 H 0.644566 -0.355434 1.072923 0.179 Uiso 1 2 calc RS T P . .
C10 C 0.69523(4) -0.30477(4) 1.03758(9) 0.1463(11) Uani 1 2 d S T P . .
C11 C 0.73130(4) -0.26870(4) 1.05849(9) 0.1615(12) Uani 1 2 d S T P . .
C12 C 0.74064(5) -0.25936(5) 1.12830(10) 0.1861(17) Uani 1 2 d S T P . .
H12 H 0.764496 -0.235504 1.142211 0.223 Uiso 1 2 calc RS T P . .
C13 C 0.71345(5) -0.28655(5) 1.17587(10) 0.1886(17) Uani 1 2 d S T P . .
H13 H 0.719327 -0.280673 1.222896 0.226 Uiso 1 2 calc RS T P . .
C14 C 0.79123(6) -0.20877(6) 1.000000 0.1380(14) Uani 1 4 d S T P . .
C15 C 0.78404(14) -0.16496(16) 0.9657(2) 0.1741(18) Uani 0.5 1 d . . . . .
H15 H 0.753799 -0.159324 0.942148 0.209 Uiso 0.5 1 calc R . . . .
C16 C 0.82144(12) -0.12818(14) 0.9654(2) 0.1593(15) Uani 0.5 1 d . . . . .
H16 H 0.816147 -0.098336 0.940748 0.191 Uiso 0.5 1 calc R . . . .
C17 C 0.86530(5) -0.13470(5) 1.000000 0.1002(7) Uani 1 4 d S T P . .
C18 C 0.90498(5) -0.09502(5) 1.000000 0.0857(6) Uani 1 4 d S T P . .


_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 Zn2 2.2531(3) 15 ?
Zn1 O1 1.9388(3) . ?
Zn1 O3 1.9352(15) 15 ?
Zn1 O3 1.9352(15) . ?
Zn1 O4 1.926(2) 11_668 ?
Zn2 O1 1.9442(3) . ?
Zn2 O2 1.9313(15) 10_558 ?
Zn2 O2 1.9313(15) . ?
Zn2 O5 1.939(2) 13_556 ?
O2 C1 1.252(2) . ?
O3 C1 1.248(2) . ?
O4 C18 1.233(2) . ?
O5 C18 1.238(3) . ?
N1 C11 1.386(2) 10_557 ?
N1 C11 1.386(2) . ?
N1 C14 1.427(3) . ?
C1 C2 1.477(2) . ?
C2 C3 1.359(3) 16_645 ?
C2 C3 1.359(3) . ?
C2 C7 1.385(3) . ?
C2 C7 1.385(3) 16_645 ?
C3 C4 2.025(5) 16_645 ?
C3 C4 1.394(3) . ?
C4 C5 1.363(3) . ?
C5 C6 1.382(4) 16_645 ?
C5 C6 1.382(4) . ?
C5 C8 1.470(3) . ?
C6 C7 1.389(4) . ?
C8 C9 1.387(3) . ?
C8 C13 1.413(3) . ?
C9 C10 1.378(2) . ?
C10 C10 1.445(3) 10_557 ?
C10 C11 1.405(2) . ?
C11 C12 1.386(3) . ?
C12 C13 1.366(3) . ?
C14 C15 1.344(4) 10_557 ?
C14 C15 1.344(4) 16_645 ?
C14 C15 1.344(4) 7_647 ?
C14 C15 1.344(4) . ?
C15 C16 1.385(4) . ?
C15 C16 1.915(5) 10_557 ?
C16 C17 1.346(3) . ?
C17 C18 1.482(3) . ?

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 Zn2 54.645(9) . 15 ?
O3 Zn1 Zn2 166.08(6) . 15 ?
O3 Zn1 Zn2 80.40(5) 15 15 ?
O3 Zn1 O1 111.45(5) . . ?
O3 Zn1 O1 111.45(5) 15 . ?
O3 Zn1 O3 106.96(11) . 15 ?
O4 Zn1 Zn2 79.20(5) 11_668 15 ?
O4 Zn1 O1 109.63(7) 11_668 . ?
O4 Zn1 O3 108.63(7) 11_668 . ?
O4 Zn1 O3 108.63(7) 11_668 15 ?
O1 Zn2 Zn1 54.420(10) . 10_558 ?
O2 Zn2 Zn1 80.09(6) 10_558 10_558 ?
O2 Zn2 Zn1 165.59(6) . 10_558 ?
O2 Zn2 O1 111.18(6) . . ?
O2 Zn2 O1 111.17(6) 10_558 . ?
O2 Zn2 O2 107.65(11) . 10_558 ?
O2 Zn2 O5 108.23(8) . 13_556 ?
O2 Zn2 O5 108.23(8) 10_558 13_556 ?
O5 Zn2 Zn1 79.84(6) 13_556 10_558 ?
O5 Zn2 O1 110.27(9) 13_556 . ?
Zn1 O1 Zn1 179.997(12) 10_558 16_645 ?
Zn1 O1 Zn1 69.627(18) . 16_645 ?
Zn1 O1 Zn1 110.376(18) 9_648 16_645 ?
Zn1 O1 Zn1 110.376(18) 10_558 . ?
Zn1 O1 Zn1 180.0 9_648 . ?
Zn1 O1 Zn1 69.622(18) 10_558 9_648 ?
Zn1 O1 Zn2 70.935(7) 10_558 15 ?
Zn1 O1 Zn2 109.065(7) 10_558 16_645 ?
Zn1 O1 Zn2 109.065(7) 9_648 . ?
Zn1 O1 Zn2 109.065(7) 9_648 15 ?
Zn1 O1 Zn2 70.934(7) 16_645 16_645 ?
Zn1 O1 Zn2 70.934(7) . 15 ?
Zn1 O1 Zn2 109.066(7) 16_645 . ?
Zn1 O1 Zn2 109.066(7) 16_645 15 ?
Zn1 O1 Zn2 109.066(7) . 16_645 ?
Zn1 O1 Zn2 109.065(7) 10_558 9_648 ?
Zn1 O1 Zn2 70.935(7) 10_558 . ?
Zn1 O1 Zn2 70.935(7) 9_648 9_648 ?
Zn1 O1 Zn2 70.934(7) . . ?
Zn1 O1 Zn2 109.066(7) . 9_648 ?
Zn1 O1 Zn2 70.934(7) 16_645 9_648 ?
Zn1 O1 Zn2 70.935(7) 9_648 16_645 ?
Zn2 O1 Zn2 180.0 15 16_645 ?
Zn2 O1 Zn2 69.81(2) 15 9_648 ?
Zn2 O1 Zn2 180.0 9_648 . ?
Zn2 O1 Zn2 110.20(2) 9_648 16_645 ?
Zn2 O1 Zn2 110.20(2) 15 . ?
Zn2 O1 Zn2 69.80(2) 16_645 . ?
C1 O2 Zn2 131.85(14) . . ?
C1 O3 Zn1 131.51(13) . . ?
C18 O4 Zn1 133.35(17) . 12_658 ?
O4 O5 Zn2 99.53(12) 10_557 13_655 ?
C18 O5 Zn2 131.5(2) . 13_655 ?
C18 O5 O4 51.02(12) . 10_557 ?
C11 N1 C11 108.44(18) . 10_557 ?
C11 N1 C14 125.78(9) . . ?
C11 N1 C14 125.78(9) 10_557 . ?
O2 C1 O2 76.16(19) 16_645 . ?
O2 C1 C2 117.82(13) . . ?
O2 C1 C2 117.82(13) 16_645 . ?
O3 C1 O2 79.45(14) . . ?
O3 C1 O2 124.93(16) . 16_645 ?
O3 C1 O2 124.93(16) 16_645 . ?
O3 C1 O2 79.45(14) 16_645 16_645 ?
O3 C1 O3 75.56(19) 16_645 . ?
O3 C1 C2 117.24(13) 16_645 . ?
O3 C1 C2 117.24(13) . . ?
C3 C2 C1 121.34(16) 16_645 . ?
C3 C2 C1 121.34(16) . . ?
C3 C2 C3 65.7(3) 16_645 . ?
C3 C2 C7 82.6(2) . . ?
C3 C2 C7 119.0(2) 16_645 . ?
C3 C2 C7 82.6(2) 16_645 16_645 ?
C3 C2 C7 119.0(2) . 16_645 ?
C7 C2 C1 119.66(16) 16_645 . ?
C7 C2 C1 119.66(16) . . ?
C7 C2 C7 68.8(3) 16_645 . ?
C2 C3 C4 87.7(2) . 16_645 ?
C2 C3 C4 120.8(3) . . ?
C4 C3 C4 46.2(3) . 16_645 ?
C5 C4 C3 121.4(3) . . ?
C4 C5 C4 64.9(3) . 16_645 ?
C4 C5 C6 81.8(2) 16_645 16_645 ?
C4 C5 C6 117.4(2) . 16_645 ?
C4 C5 C6 81.8(2) . . ?
C4 C5 C6 117.4(2) 16_645 . ?
C4 C5 C8 121.41(18) 16_645 . ?
C4 C5 C8 121.41(18) . . ?
C6 C5 C6 68.4(4) . 16_645 ?
C6 C5 C8 121.17(16) 16_645 . ?
C6 C5 C8 121.17(16) . . ?
C5 C6 C7 122.0(3) . . ?
C2 C7 C6 119.4(3) . . ?
C9 C8 C5 121.52(17) . . ?
C9 C8 C13 117.85(17) . . ?
C13 C8 C5 120.63(17) . . ?
C10 C9 C8 120.29(16) . . ?
C9 C10 C10 133.41(10) . 10_557 ?
C9 C10 C11 119.97(16) . . ?
C11 C10 C10 106.62(10) . 10_557 ?
N1 C11 C10 109.16(15) . . ?
N1 C11 C12 129.65(16) . . ?
C12 C11 C10 121.19(16) . . ?
C13 C12 C11 117.44(16) . . ?
C12 C13 C8 123.26(18) . . ?
C15 C14 N1 120.56(15) 10_557 . ?
C15 C14 N1 120.56(15) 7_647 . ?
C15 C14 N1 120.56(15) 16_645 . ?
C15 C14 N1 120.56(15) . . ?
C15 C14 C15 58.7(4) 10_557 . ?
C15 C14 C15 90.2(4) 7_647 10_557 ?
C15 C14 C15 58.7(4) 7_647 16_645 ?
C15 C14 C15 118.9(3) 10_557 16_645 ?
C15 C14 C15 90.2(4) . 16_645 ?
C15 C14 C15 118.9(3) 7_647 . ?
C14 C15 C16 120.3(3) . . ?
C14 C15 C16 91.4(2) . 10_557 ?
C16 C15 C16 44.0(3) . 10_557 ?
C17 C16 C15 121.4(3) . . ?
C16 C17 C16 117.6(3) 16_645 10_557 ?
C16 C17 C16 88.6(4) 7_647 10_557 ?
C16 C17 C16 59.2(4) . 10_557 ?
C16 C17 C16 59.2(4) 7_647 16_645 ?
C16 C17 C16 117.6(3) 7_647 . ?
C16 C17 C16 88.6(4) . 16_645 ?
C16 C17 C18 121.19(15) 7_647 . ?
C16 C17 C18 121.19(15) 10_557 . ?
C16 C17 C18 121.19(15) 16_645 . ?
C16 C17 C18 121.19(15) . . ?
O4 C18 O4 123.7(3) 10_557 . ?
O4 C18 O5 77.70(9) . . ?
O4 C18 O5 77.70(9) 10_557 7_647 ?
O4 C18 O5 77.70(9) 10_557 . ?
O4 C18 O5 77.70(9) . 7_647 ?
O4 C18 C17 118.16(13) 10_557 . ?
O4 C18 C17 118.16(13) . . ?
O5 C18 O5 126.3(3) . 7_647 ?
O5 C18 C17 116.84(13) 7_647 . ?
O5 C18 C17 116.84(13) . . ?

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 O3 C1 O2 1.4(3) . . . 16_645 ?
Zn1 O3 C1 O2 -63.29(18) . . . . ?
Zn1 O3 C1 O3 67.2(2) . . . 16_645 ?
Zn1 O3 C1 C2 -179.27(12) . . . . ?
Zn1 O4 C18 O4 0.000(0) 12_658 . . 10_557 ?
Zn1 O4 C18 O5 -65.96(11) 12_658 . . 7_647 ?
Zn1 O4 C18 O5 65.96(11) 12_658 . . . ?
Zn1 O4 C18 C17 180.0 12_658 . . . ?
Zn2 O2 C1 O2 -66.3(2) . . . 16_645 ?
Zn2 O2 C1 O3 63.88(18) . . . . ?
Zn2 O2 C1 O3 0.0(3) . . . 16_645 ?
Zn2 O2 C1 C2 179.24(13) . . . . ?
Zn2 O5 C18 O4 64.47(11) 13_655 . . 10_557 ?
Zn2 O5 C18 O4 -64.47(11) 13_655 . . . ?
Zn2 O5 C18 O5 0.0 13_655 . . 7_647 ?
Zn2 O5 C18 C17 180.0 13_655 . . . ?
O2 C1 C2 C3 96.3(3) 16_645 . . 16_645 ?
O2 C1 C2 C3 175.2(2) 16_645 . . . ?
O2 C1 C2 C3 -175.2(2) . . . 16_645 ?
O2 C1 C2 C3 -96.3(3) . . . . ?
O2 C1 C2 C7 3.7(3) . . . . ?
O2 C1 C2 C7 -84.8(2) 16_645 . . . ?
O2 C1 C2 C7 -3.7(3) 16_645 . . 16_645 ?
O2 C1 C2 C7 84.8(2) . . . 16_645 ?
O3 C1 C2 C3 -83.0(2) . . . 16_645 ?
O3 C1 C2 C3 -4.1(2) . . . . ?
O3 C1 C2 C3 4.1(2) 16_645 . . 16_645 ?
O3 C1 C2 C3 83.0(2) 16_645 . . . ?
O3 C1 C2 C7 -177.0(2) 16_645 . . . ?
O3 C1 C2 C7 -95.9(3) 16_645 . . 16_645 ?
O3 C1 C2 C7 95.9(3) . . . . ?
O3 C1 C2 C7 177.0(2) . . . 16_645 ?
O4 O5 C18 O4 -128.9(2) 10_557 . . . ?
O4 O5 C18 O5 -64.47(11) 10_557 . . 7_647 ?
O4 O5 C18 C17 115.53(11) 10_557 . . . ?
N1 C11 C12 C13 180.000(1) . . . . ?
N1 C14 C15 C16 -179.4(3) . . . . ?
N1 C14 C15 C16 145.60(11) . . . 10_557 ?
C1 C2 C3 C4 -146.14(13) . . . 16_645 ?
C1 C2 C3 C4 179.9(3) . . . . ?
C1 C2 C7 C6 179.9(3) . . . . ?
C2 C3 C4 C5 -0.7(5) . . . . ?
C3 C2 C3 C4 -32.97(18) 16_645 . . 16_645 ?
C3 C2 C3 C4 -66.9(4) 16_645 . . . ?
C3 C2 C7 C6 -58.1(4) . . . . ?
C3 C2 C7 C6 -1.2(5) 16_645 . . . ?
C3 C4 C5 C4 67.6(4) . . . 16_645 ?
C3 C4 C5 C6 2.4(5) . . . 16_645 ?
C3 C4 C5 C6 -58.0(4) . . . . ?
C3 C4 C5 C8 -179.6(3) . . . . ?
C4 C3 C4 C5 -51.3(3) 16_645 . . . ?
C4 C5 C6 C7 2.5(5) 16_645 . . . ?
C4 C5 C6 C7 58.6(4) . . . . ?
C4 C5 C8 C9 39.0(2) 16_645 . . . ?
C4 C5 C8 C9 -39.0(2) . . . . ?
C4 C5 C8 C13 141.0(2) . . . . ?
C4 C5 C8 C13 -141.0(2) 16_645 . . . ?
C5 C6 C7 C2 -0.7(6) . . . . ?
C5 C8 C9 C10 180.000(0) . . . . ?
C5 C8 C13 C12 180.000(0) . . . . ?
C6 C5 C6 C7 -65.3(4) 16_645 . . . ?
C6 C5 C8 C9 138.9(2) 16_645 . . . ?
C6 C5 C8 C9 -138.9(2) . . . . ?
C6 C5 C8 C13 -41.1(2) 16_645 . . . ?
C6 C5 C8 C13 41.1(2) . . . . ?
C7 C2 C3 C4 59.6(3) . . . . ?
C7 C2 C3 C4 -1.2(4) 16_645 . . . ?
C7 C2 C3 C4 93.51(19) . . . 16_645 ?
C7 C2 C3 C4 32.8(3) 16_645 . . 16_645 ?
C7 C2 C7 C6 67.0(4) 16_645 . . . ?
C8 C5 C6 C7 -179.6(3) . . . . ?
C8 C9 C10 C10 180.000(0) . . . 10_557 ?
C8 C9 C10 C11 0.000(0) . . . . ?
C9 C8 C13 C12 0.000(0) . . . . ?
C9 C10 C11 N1 180.000(1) . . . . ?
C9 C10 C11 C12 0.000(0) . . . . ?
C10 C10 C11 N1 0.000(1) 10_557 . . . ?
C10 C10 C11 C12 180.000(1) 10_557 . . . ?
C10 C11 C12 C13 0.000(1) . . . . ?
C11 N1 C11 C10 0.000(1) 10_557 . . . ?
C11 N1 C11 C12 180.000(2) 10_557 . . . ?
C11 N1 C14 C15 -124.7(2) . . . . ?
C11 N1 C14 C15 124.7(2) . . . 16_645 ?
C11 N1 C14 C15 124.7(2) 10_557 . . 10_557 ?
C11 N1 C14 C15 55.3(2) . . . 7_647 ?
C11 N1 C14 C15 55.3(2) 10_557 . . . ?
C11 N1 C14 C15 -55.3(2) 10_557 . . 16_645 ?
C11 N1 C14 C15 -55.3(2) . . . 10_557 ?
C11 N1 C14 C15 -124.7(2) 10_557 . . 7_647 ?
C11 C12 C13 C8 0.000(0) . . . . ?
C13 C8 C9 C10 0.000(1) . . . . ?
C14 N1 C11 C10 180.000(1) . . . . ?
C14 N1 C11 C12 0.000(2) . . . . ?
C14 C15 C16 C17 -1.2(7) . . . . ?
C15 C14 C15 C16 71.2(5) 10_557 . . . ?
C15 C14 C15 C16 36.2(2) 10_557 . . 10_557 ?
C15 C14 C15 C16 0.6(3) 7_647 . . . ?
C15 C14 C15 C16 -53.1(5) 16_645 . . . ?
C15 C14 C15 C16 -34.40(11) 7_647 . . 10_557 ?
C15 C14 C15 C16 -88.1(3) 16_645 . . 10_557 ?
C15 C16 C17 C16 54.4(5) . . . 16_645 ?
C15 C16 C17 C16 -69.3(5) . . . 10_557 ?
C15 C16 C17 C16 0.6(3) . . . 7_647 ?
C15 C16 C17 C18 -179.4(3) . . . . ?
C16 C15 C16 C17 54.4(4) 10_557 . . . ?
C16 C17 C18 O4 125.3(2) . . . . ?
C16 C17 C18 O4 54.7(2) 10_557 . . . ?
C16 C17 C18 O4 -54.7(2) 7_647 . . . ?
C16 C17 C18 O4 125.3(2) 7_647 . . 10_557 ?
C16 C17 C18 O4 -125.3(2) 16_645 . . . ?
C16 C17 C18 O4 54.7(2) 16_645 . . 10_557 ?
C16 C17 C18 O4 -125.3(2) 10_557 . . 10_557 ?
C16 C17 C18 O4 -54.7(2) . . . 10_557 ?
C16 C17 C18 O5 35.3(2) 7_647 . . . ?
C16 C17 C18 O5 -144.7(2) 7_647 . . 7_647 ?
C16 C17 C18 O5 144.7(2) 16_645 . . 7_647 ?
C16 C17 C18 O5 -144.7(2) . . . . ?
C16 C17 C18 O5 35.3(2) . . . 7_647 ?
C16 C17 C18 O5 -35.3(2) 16_645 . . . ?
C16 C17 C18 O5 -35.3(2) 10_557 . . 7_647 ?
C16 C17 C18 O5 144.7(2) 10_557 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.296
_oxdiff_exptl_absorpt_empirical_full_min 0.722
