# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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_190909b
_database_code_depnum_ccdc_archive 'CCDC 1963316'
loop_
_audit_author_name
_audit_author_address
'Jia-Ming Li'
;Beibu Gulf University
China
;
_audit_update_record             
;
2019-11-04 deposited with the CCDC.	2020-02-06 downloaded from the CCDC.
;
_audit_creation_date             2019-11-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H42 N10 O12 Zn2, H2 O'
_chemical_formula_sum            'C56 H44 N10 O13 Zn2'
_chemical_formula_weight         1195.75
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.1992(19)
_cell_length_b                   9.2011(9)
_cell_length_c                   23.622(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.877(11)
_cell_angle_gamma                90
_cell_volume                     2867.2(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2111
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.7180
_cell_measurement_theta_min      2.4940
_shelx_estimated_absorpt_T_max   0.899
_shelx_estimated_absorpt_T_min   0.805
_exptl_absorpt_coefficient_mu    0.907
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.34a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0778
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10443
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.099
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_min         2.376
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00 119.00   1.00    3.00    --   30.00  54.00  30.00  182
  2  ω    -72.00 -22.00   1.00    3.00    --   30.00  54.00 150.00   50
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0366344000
_diffrn_orient_matrix_UB_12      0.0259390000
_diffrn_orient_matrix_UB_13      -0.0202144000
_diffrn_orient_matrix_UB_21      0.0322346000
_diffrn_orient_matrix_UB_22      -0.0195856000
_diffrn_orient_matrix_UB_23      -0.0222134000
_diffrn_orient_matrix_UB_31      -0.0225194000
_diffrn_orient_matrix_UB_32      -0.0698861000
_diffrn_orient_matrix_UB_33      -0.0013397000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3516
_reflns_number_total             5079
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.39.34a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.34a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34a (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         1.177
_refine_diff_density_min         -0.938
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         5079
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0725
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1095P)²+4.7198P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1895
_refine_ls_wR_factor_ref         0.2302
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: O7(0.5) H7A(0.5) H7B(0.5)
3.a Free rotating group:
 O7(H7A,H7B)
3.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C18(H18A,H18B)
3.c Aromatic/amide H refined with riding coordinates:
 C26(H26), C28(H28), C15(H15), C6(H6), C27(H27), C13(H13), C4(H4), C3(H3),
 C24(H24), C23(H23), C20(H20), C9(H9), C12(H12), C10(H10), C21(H21), C16(H16),
 C17(H17)
;
_atom_sites_solution_hydrogens   mixed
_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 0.65611(5) 0.61794(6) 0.96478(2) 0.0360(3) Uani 1 1 d . . . . .
O1 O 0.5443(3) 0.5379(4) 0.91723(15) 0.0441(10) Uani 1 1 d . . . . .
O4 O 0.1966(3) 0.0579(4) 0.50974(16) 0.0447(10) Uani 1 1 d . . . . .
O2 O 0.5186(3) 0.7504(4) 0.87426(16) 0.0474(10) Uani 1 1 d . . . . .
O3 O 0.2963(4) -0.1137(4) 0.54663(18) 0.0521(11) Uani 1 1 d . . . . .
N4 N 0.9754(4) 0.6158(5) 0.55793(18) 0.0362(11) Uani 1 1 d . . . . .
N5 N 1.0939(4) 0.7316(5) 0.51339(17) 0.0359(11) Uani 1 1 d . . . . .
N2 N 0.7638(4) 0.6894(6) 0.91380(19) 0.0459(12) Uani 1 1 d . . . . .
C1 C 0.5084(4) 0.6169(5) 0.8778(2) 0.0304(11) Uani 1 1 d . . . . .
N3 N 0.8385(4) 0.8040(6) 0.8451(2) 0.0549(14) Uani 1 1 d . . . . .
C26 C 0.9952(5) 0.7218(6) 0.5217(2) 0.0386(13) Uani 1 1 d . . . . .
H26 H 0.946339 0.781413 0.504541 0.046 Uiso 1 1 calc R . . . .
C5 C 0.3600(4) 0.3769(6) 0.7411(2) 0.0357(12) Uani 1 1 d . . . . .
C2 C 0.4499(4) 0.5386(6) 0.8311(2) 0.0351(12) Uani 1 1 d . . . . .
C8 C 0.3278(4) 0.2853(6) 0.6919(2) 0.0390(13) Uani 1 1 d . . . . .
C11 C 0.2832(4) 0.1088(6) 0.5973(2) 0.0362(12) Uani 1 1 d . . . . .
C7 C 0.4356(5) 0.5971(6) 0.7772(2) 0.0376(13) Uani 1 1 d . . . . .
C28 C 1.0653(5) 0.5532(6) 0.5744(2) 0.0420(14) Uani 1 1 d . . . . .
H28 H 1.073887 0.476237 0.599613 0.050 Uiso 1 1 calc R . . . .
C15 C 0.7509(5) 0.7585(6) 0.8648(2) 0.0427(14) Uani 1 1 d . . . . .
H15 H 0.688278 0.773187 0.846523 0.051 Uiso 1 1 calc R . . . .
C6 C 0.3920(4) 0.5200(6) 0.7327(2) 0.0389(13) Uani 1 1 d . . . . .
H6 H 0.383939 0.562943 0.697182 0.047 Uiso 1 1 calc R . . . .
C27 C 1.1394(5) 0.6230(6) 0.5475(2) 0.0415(14) Uani 1 1 d . . . . .
H27 H 1.208348 0.602861 0.550853 0.050 Uiso 1 1 calc R . . . .
N1 N 0.4769(5) 0.7389(6) 0.7631(2) 0.0590(15) Uani 1 1 d . . . . .
O5 O 0.5708(6) 0.7453(7) 0.7549(3) 0.091(2) Uani 1 1 d . . . . .
C13 C 0.2837(5) 0.3427(6) 0.6428(2) 0.0478(16) Uani 1 1 d . . . . .
H13 H 0.268786 0.441473 0.641280 0.057 Uiso 1 1 calc R . . . .
C4 C 0.3685(5) 0.3199(6) 0.7958(2) 0.0404(13) Uani 1 1 d . . . . .
H4 H 0.343155 0.227524 0.802915 0.048 Uiso 1 1 calc R . . . .
C22 C 0.8620(5) 0.6529(7) 0.6366(2) 0.0451(14) Uani 1 1 d . . . . .
C3 C 0.4136(5) 0.3980(6) 0.8395(2) 0.0391(13) Uani 1 1 d . . . . .
H3 H 0.420020 0.356324 0.875282 0.047 Uiso 1 1 calc R . . . .
C24 C 0.8924(5) 0.6625(7) 0.7373(3) 0.0521(16) Uani 1 1 d . . . . .
H24 H 0.917513 0.618756 0.770404 0.063 Uiso 1 1 calc R . . . .
C23 C 0.8989(5) 0.5913(7) 0.6860(3) 0.0483(15) Uani 1 1 d . . . . .
H23 H 0.928856 0.499884 0.684939 0.058 Uiso 1 1 calc R . . . .
C20 C 0.8083(6) 0.8608(7) 0.6907(3) 0.0552(18) Uani 1 1 d . . . . .
H20 H 0.777618 0.951694 0.692040 0.066 Uiso 1 1 calc R . . . .
O6 O 0.4210(5) 0.8399(6) 0.7565(3) 0.104(2) Uani 1 1 d . . . . .
C19 C 0.8481(5) 0.7997(7) 0.7394(3) 0.0508(16) Uani 1 1 d . . . . .
C9 C 0.3474(5) 0.1362(6) 0.6931(2) 0.0440(14) Uani 1 1 d . . . . .
H9 H 0.374417 0.093883 0.726043 0.053 Uiso 1 1 calc R . . . .
C12 C 0.2614(5) 0.2568(7) 0.5961(2) 0.0512(16) Uani 1 1 d . . . . .
H12 H 0.231692 0.298088 0.563640 0.061 Uiso 1 1 calc R . . . .
C10 C 0.3271(5) 0.0512(6) 0.6463(2) 0.0440(14) Uani 1 1 d . . . . .
H10 H 0.343265 -0.047122 0.647632 0.053 Uiso 1 1 calc R . . . .
C25 C 0.8765(5) 0.5801(7) 0.5797(2) 0.0497(15) Uani 1 1 d . . . . .
H25A H 0.870771 0.475561 0.583914 0.060 Uiso 1 1 calc R . . . .
H25B H 0.823787 0.611993 0.552949 0.060 Uiso 1 1 calc R . . . .
C21 C 0.8135(5) 0.7879(7) 0.6392(3) 0.0531(16) Uani 1 1 d . . . . .
H21 H 0.784708 0.829039 0.606504 0.064 Uiso 1 1 calc R . . . .
C14 C 0.2584(5) 0.0107(7) 0.5481(2) 0.0448(14) Uani 1 1 d . . . . .
C18 C 0.8496(7) 0.8903(7) 0.7930(3) 0.062(2) Uani 1 1 d . . . . .
H18A H 0.913084 0.943337 0.795791 0.074 Uiso 1 1 calc R . . . .
H18B H 0.795145 0.960901 0.790171 0.074 Uiso 1 1 calc R . . . .
C16 C 0.8689(6) 0.6858(12) 0.9240(3) 0.086(3) Uani 1 1 d . . . . .
H16 H 0.901893 0.641336 0.954726 0.103 Uiso 1 1 calc R . . . .
C17 C 0.9141(7) 0.7568(13) 0.8823(3) 0.097(3) Uani 1 1 d . . . . .
H17 H 0.983358 0.771513 0.879075 0.116 Uiso 1 1 calc R . . . .
O7 O 0.4143(9) 0.6818(10) 0.6041(5) 0.073(3) Uani 0.5 1 d . . P . .
H7A H 0.354469 0.654171 0.595032 0.109 Uiso 0.5 1 d G . P . .
H7B H 0.443395 0.712249 0.574856 0.109 Uiso 0.5 1 d G . 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 O1 1.968(4) . ?
Zn1 O4 1.999(4) 4_666 ?
Zn1 N5 1.992(4) 4_576 ?
Zn1 N2 2.004(5) . ?
O1 C1 1.262(6) . ?
O4 C14 1.275(7) . ?
O2 C1 1.238(6) . ?
O3 C14 1.249(7) . ?
N4 C26 1.329(7) . ?
N4 C28 1.364(7) . ?
N4 C25 1.456(8) . ?
N5 C26 1.327(7) . ?
N5 C27 1.405(7) . ?
N2 C15 1.327(7) . ?
N2 C16 1.400(9) . ?
C1 C2 1.508(7) . ?
N3 C15 1.328(8) . ?
N3 C18 1.476(8) . ?
N3 C17 1.379(11) . ?
C26 H26 0.9300 . ?
C5 C8 1.487(7) . ?
C5 C6 1.399(8) . ?
C5 C4 1.396(7) . ?
C2 C7 1.389(7) . ?
C2 C3 1.396(8) . ?
C8 C13 1.385(8) . ?
C8 C9 1.397(8) . ?
C11 C12 1.392(8) . ?
C11 C10 1.385(8) . ?
C11 C14 1.499(7) . ?
C7 C6 1.379(7) . ?
C7 N1 1.457(8) . ?
C28 H28 0.9300 . ?
C28 C27 1.346(8) . ?
C15 H15 0.9300 . ?
C6 H6 0.9300 . ?
C27 H27 0.9300 . ?
N1 O5 1.262(8) . ?
N1 O6 1.194(8) . ?
C13 H13 0.9300 . ?
C13 C12 1.382(8) . ?
C4 H4 0.9300 . ?
C4 C3 1.377(8) . ?
C22 C23 1.372(8) . ?
C22 C25 1.520(8) . ?
C22 C21 1.400(9) . ?
C3 H3 0.9300 . ?
C24 H24 0.9300 . ?
C24 C23 1.383(9) . ?
C24 C19 1.393(9) . ?
C23 H23 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.370(9) . ?
C20 C21 1.393(9) . ?
C19 C18 1.514(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.373(8) . ?
C12 H12 0.9300 . ?
C10 H10 0.9300 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C21 H21 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C16 H16 0.9300 . ?
C16 C17 1.338(11) . ?
C17 H17 0.9300 . ?
O7 H7A 0.8501 . ?
O7 H7B 0.8498 . ?

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 O4 100.53(16) . 4_666 ?
O1 Zn1 N5 105.88(19) . 4_576 ?
O1 Zn1 N2 108.26(19) . . ?
O4 Zn1 N2 113.70(19) 4_666 . ?
N5 Zn1 O4 111.38(17) 4_576 4_666 ?
N5 Zn1 N2 115.6(2) 4_576 . ?
C1 O1 Zn1 117.5(3) . . ?
C14 O4 Zn1 104.8(4) . 4_565 ?
C26 N4 C28 107.8(5) . . ?
C26 N4 C25 126.2(5) . . ?
C28 N4 C25 125.9(5) . . ?
C26 N5 Zn1 123.9(4) . 4_675 ?
C26 N5 C27 105.6(5) . . ?
C27 N5 Zn1 130.4(4) . 4_675 ?
C15 N2 Zn1 127.4(4) . . ?
C15 N2 C16 105.0(6) . . ?
C16 N2 Zn1 127.4(5) . . ?
O1 C1 C2 115.8(4) . . ?
O2 C1 O1 125.6(5) . . ?
O2 C1 C2 118.6(5) . . ?
C15 N3 C18 125.0(6) . . ?
C15 N3 C17 107.3(6) . . ?
C17 N3 C18 127.7(6) . . ?
N4 C26 H26 124.4 . . ?
N5 C26 N4 111.1(5) . . ?
N5 C26 H26 124.4 . . ?
C6 C5 C8 120.2(5) . . ?
C4 C5 C8 121.5(5) . . ?
C4 C5 C6 118.0(5) . . ?
C7 C2 C1 122.4(5) . . ?
C7 C2 C3 116.9(5) . . ?
C3 C2 C1 120.6(4) . . ?
C13 C8 C5 122.7(5) . . ?
C13 C8 C9 117.7(5) . . ?
C9 C8 C5 119.5(5) . . ?
C12 C11 C14 122.3(5) . . ?
C10 C11 C12 118.1(5) . . ?
C10 C11 C14 119.5(5) . . ?
C2 C7 N1 121.1(5) . . ?
C6 C7 C2 122.7(5) . . ?
C6 C7 N1 115.8(5) . . ?
N4 C28 H28 126.2 . . ?
C27 C28 N4 107.6(5) . . ?
C27 C28 H28 126.2 . . ?
N2 C15 N3 111.7(6) . . ?
N2 C15 H15 124.1 . . ?
N3 C15 H15 124.2 . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.7(5) . . ?
C7 C6 H6 120.1 . . ?
N5 C27 H27 126.1 . . ?
C28 C27 N5 107.9(5) . . ?
C28 C27 H27 126.1 . . ?
O5 N1 C7 117.0(6) . . ?
O6 N1 C7 119.5(7) . . ?
O6 N1 O5 123.3(7) . . ?
C8 C13 H13 119.2 . . ?
C12 C13 C8 121.6(5) . . ?
C12 C13 H13 119.2 . . ?
C5 C4 H4 119.5 . . ?
C3 C4 C5 121.1(5) . . ?
C3 C4 H4 119.4 . . ?
C23 C22 C25 121.2(6) . . ?
C23 C22 C21 118.7(6) . . ?
C21 C22 C25 120.1(6) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.4(5) . . ?
C4 C3 H3 119.3 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C19 119.9(6) . . ?
C19 C24 H24 120.1 . . ?
C22 C23 C24 121.3(6) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.5(6) . . ?
C21 C20 H20 119.7 . . ?
C24 C19 C18 122.3(6) . . ?
C20 C19 C24 119.5(6) . . ?
C20 C19 C18 118.0(6) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.8(5) . . ?
C10 C9 H9 119.6 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.3(5) . . ?
C13 C12 H12 119.8 . . ?
C11 C10 H10 119.3 . . ?
C9 C10 C11 121.4(5) . . ?
C9 C10 H10 119.3 . . ?
N4 C25 C22 110.7(5) . . ?
N4 C25 H25A 109.6 . . ?
N4 C25 H25B 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C22 C21 H21 120.0 . . ?
C20 C21 C22 120.1(6) . . ?
C20 C21 H21 120.0 . . ?
O4 C14 C11 117.6(5) . . ?
O3 C14 O4 122.7(5) . . ?
O3 C14 C11 119.7(5) . . ?
N3 C18 C19 113.7(5) . . ?
N3 C18 H18A 108.8 . . ?
N3 C18 H18B 108.9 . . ?
C19 C18 H18A 108.8 . . ?
C19 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
N2 C16 H16 125.5 . . ?
C17 C16 N2 109.0(7) . . ?
C17 C16 H16 125.5 . . ?
N3 C17 H17 126.5 . . ?
C16 C17 N3 107.0(7) . . ?
C16 C17 H17 126.5 . . ?
H7A O7 H7B 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 C1 O2 -18.8(8) . . . . ?
Zn1 O1 C1 C2 160.2(4) . . . . ?
Zn1 O4 C14 O3 13.0(7) 4_565 . . . ?
Zn1 O4 C14 C11 -165.4(4) 4_565 . . . ?
Zn1 N5 C26 N4 -177.2(3) 4_675 . . . ?
Zn1 N5 C27 C28 176.8(4) 4_675 . . . ?
Zn1 N2 C15 N3 173.2(4) . . . . ?
Zn1 N2 C16 C17 -173.9(6) . . . . ?
O1 C1 C2 C7 -157.7(5) . . . . ?
O1 C1 C2 C3 17.7(8) . . . . ?
O2 C1 C2 C7 21.4(8) . . . . ?
O2 C1 C2 C3 -163.2(5) . . . . ?
N4 C28 C27 N5 -0.1(6) . . . . ?
N2 C16 C17 N3 -0.8(12) . . . . ?
C1 C2 C7 C6 172.6(5) . . . . ?
C1 C2 C7 N1 -0.1(9) . . . . ?
C1 C2 C3 C4 -173.8(5) . . . . ?
C26 N4 C28 C27 -0.1(6) . . . . ?
C26 N4 C25 C22 -95.3(6) . . . . ?
C26 N5 C27 C28 0.3(6) . . . . ?
C5 C8 C13 C12 175.0(6) . . . . ?
C5 C8 C9 C10 -173.9(6) . . . . ?
C5 C4 C3 C2 1.9(9) . . . . ?
C2 C7 C6 C5 0.2(9) . . . . ?
C2 C7 N1 O5 76.3(8) . . . . ?
C2 C7 N1 O6 -108.2(8) . . . . ?
C8 C5 C6 C7 -170.6(5) . . . . ?
C8 C5 C4 C3 169.4(6) . . . . ?
C8 C13 C12 C11 -0.1(11) . . . . ?
C8 C9 C10 C11 -2.6(10) . . . . ?
C7 C2 C3 C4 1.9(9) . . . . ?
C28 N4 C26 N5 0.3(6) . . . . ?
C28 N4 C25 C22 79.5(7) . . . . ?
C15 N2 C16 C17 2.3(10) . . . . ?
C15 N3 C18 C19 -82.4(8) . . . . ?
C15 N3 C17 C16 -1.0(10) . . . . ?
C6 C5 C8 C13 -30.2(9) . . . . ?
C6 C5 C8 C9 146.0(6) . . . . ?
C6 C5 C4 C3 -4.6(9) . . . . ?
C6 C7 N1 O5 -96.9(7) . . . . ?
C6 C7 N1 O6 78.7(8) . . . . ?
C27 N5 C26 N4 -0.3(6) . . . . ?
N1 C7 C6 C5 173.3(6) . . . . ?
C13 C8 C9 C10 2.5(10) . . . . ?
C4 C5 C8 C13 155.9(6) . . . . ?
C4 C5 C8 C9 -27.9(9) . . . . ?
C4 C5 C6 C7 3.6(9) . . . . ?
C3 C2 C7 C6 -2.9(9) . . . . ?
C3 C2 C7 N1 -175.6(6) . . . . ?
C24 C19 C18 N3 -36.9(10) . . . . ?
C23 C22 C25 N4 -83.8(7) . . . . ?
C23 C22 C21 C20 3.5(10) . . . . ?
C23 C24 C19 C20 2.2(10) . . . . ?
C23 C24 C19 C18 -172.7(6) . . . . ?
C20 C19 C18 N3 148.1(7) . . . . ?
C19 C24 C23 C22 -0.3(10) . . . . ?
C19 C20 C21 C22 -1.7(11) . . . . ?
C9 C8 C13 C12 -1.2(10) . . . . ?
C12 C11 C10 C9 1.1(10) . . . . ?
C12 C11 C14 O4 -15.4(9) . . . . ?
C12 C11 C14 O3 166.2(6) . . . . ?
C10 C11 C12 C13 0.2(10) . . . . ?
C10 C11 C14 O4 163.1(6) . . . . ?
C10 C11 C14 O3 -15.3(9) . . . . ?
C25 N4 C26 N5 175.8(5) . . . . ?
C25 N4 C28 C27 -175.7(5) . . . . ?
C25 C22 C23 C24 175.2(6) . . . . ?
C25 C22 C21 C20 -174.2(6) . . . . ?
C21 C22 C23 C24 -2.5(10) . . . . ?
C21 C22 C25 N4 93.9(7) . . . . ?
C21 C20 C19 C24 -1.1(11) . . . . ?
C21 C20 C19 C18 174.0(7) . . . . ?
C14 C11 C12 C13 178.7(6) . . . . ?
C14 C11 C10 C9 -177.4(6) . . . . ?
C18 N3 C15 N2 -177.0(5) . . . . ?
C18 N3 C17 C16 178.5(7) . . . . ?
C16 N2 C15 N3 -3.0(8) . . . . ?
C17 N3 C15 N2 2.5(8) . . . . ?
C17 N3 C18 C19 98.2(10) . . . . ?

_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 1.238
_oxdiff_exptl_absorpt_empirical_full_min 0.799
