# 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 2019

####################################################################### 
# 
# 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_mursel41_4_a
_database_code_depnum_ccdc_archive 'CCDC 1859990'
_audit_update_record             
;
2018-08-03 deposited with the CCDC.
2019-01-23 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT341_mursel41_4_a        
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............0.01608 Ang.    
RESPONSE:  These alert is generated because there is a large amount of disorder in the
structure. Especially, the disordered phenyl rings of HCIP ligand and triazolyl 
group of bpt ligand are very dynamic
;
# end Validation Reply Form


_audit_creation_date             2018-06-26
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.03.09 svn.r3491 for OlexSys, GUI svn.r5457)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C88 H64 N14 O24 Zn4, 4(H2 O)'
_chemical_formula_sum            'C88 H72 N14 O28 Zn4'
_chemical_formula_weight         2035.07
_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_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                   31.201(3)
_cell_length_b                   9.4564(8)
_cell_length_c                   13.5795(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.036(7)
_cell_angle_gamma                90
_cell_volume                     4000.9(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9869
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.38
_cell_measurement_theta_min      2.91
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.284
_exptl_absorpt_correction_T_max  28.38
_exptl_absorpt_correction_T_min  2.91
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2084
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0858
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            65909
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.913
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3642
_reflns_number_total             3929
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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    
;




Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.363
_refine_diff_density_min         -1.666
_refine_diff_density_rms         0.185
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.384
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3929
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1463
_refine_ls_R_factor_gt           0.1383
_refine_ls_restrained_S_all      1.384
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+222.1402P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2935
_refine_ls_wR_factor_ref         0.2967
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N2A) = Uanis(O3) = Uanis(C14A) = Uanis(C15A) = Uanis(C12A) = Uanis(C11A)
= Uanis(N4) = Uanis(C7) = Uanis(O5A) = Uanis(C17) = Uanis(C22) = Uanis(C10A) =
Uanis(C9) = Uanis(C10) = Uanis(C18) = Uanis(C11) = Uanis(N2) = Uanis(C20) =
Uanis(C12) = Uanis(C13A) = Uanis(C22A) = Uanis(O6A)
3. Others
 Fixed Sof: H4A(0.75) H4B(0.25) O6A(0.4) C22(0.5) N2(0.5) O5A(0.4) C13(0.5)
 C14(0.5) H14(0.5) C15(0.5) H15(0.5) C10A(0.25) C11A(0.5) H11A(0.5) C12A(0.5)
 H12A(0.5) O5(0.6) N2A(0.5) C9A(0.5) H9AA(0.5) H9AB(0.5) C9(0.5) H9A(0.5)
 H9B(0.5) C13A(0.5) C14A(0.5) H14A(0.5) C15A(0.5) H15A(0.5) C10(0.75) C11(0.5)
 H11(0.5) C12(0.5) H12(0.5) C22A(0.5) O6(0.6)
4.a Free rotating group:
 O7(H7A,H7B)
4.b Secondary CH2 refined with riding coordinates:
 C9A(H9AA,H9AB), C9(H9A,H9B)
4.c Aromatic/amide H refined with riding coordinates:
 C7(H7), N4(H4A), N4(H4B), C3(H3), C5(H5), C21(H21), C20(H20), C17(H17),
 C18(H18), C14(H14), C15(H15), C11A(H11A), C12A(H12A), N2A(H2A), C14A(H14A),
 C15A(H15A), C11(H11), C12(H12)
4.d Fitted hexagon refined as free rotating group:
 C13(C14,C15,C10A,C11A,C12A), C13A(C14A,C15A,C10,C11,C12)
4.e Idealised tetrahedral OH refined as rotating group:
 O5(H5A)
;
_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 0.78247(4) 0.69745(14) 0.39077(10) 0.0193(4) Uani 1 1 d . . . . .
O4 O 0.7068(2) -0.1646(7) 0.4652(6) 0.0217(17) Uani 1 1 d . . . . .
O1 O 0.7377(2) 0.5602(8) 0.3605(6) 0.0237(18) Uani 1 1 d . . . . .
O3 O 0.7599(2) -0.1089(9) 0.3709(7) 0.0308(9) Uani 1 1 d . . . . .
O2 O 0.7909(2) 0.4111(9) 0.3397(6) 0.0266(18) Uani 1 1 d . . . . .
N1 N 0.8413(3) 0.7323(10) 0.3414(7) 0.022(2) Uani 1 1 d . . . . .
O7 O 0.3317(3) 0.3033(12) 0.7458(8) 0.044(2) Uani 1 1 d . . . . .
H7A H 0.3190 0.2472 0.7833 0.065 Uiso 1 1 d G . . . .
H7B H 0.3133 0.3465 0.7086 0.065 Uiso 1 1 d G . . . .
C7 C 0.7370(4) 0.1758(12) 0.3753(10) 0.0308(9) Uani 1 1 d . . . . .
H7 H 0.7644 0.1543 0.3560 0.037 Uiso 1 1 calc R . . . .
C8 C 0.7264(3) -0.0784(11) 0.4141(8) 0.016(2) Uani 1 1 d . . . . .
N4 N 0.6124(3) 0.2685(10) 0.4590(8) 0.0308(9) Uani 1 1 d . . . . .
H4A H 0.6022 0.3525 0.4513 0.037 Uiso 0.75 1 calc R . . A 1
H4B H 0.5975 0.3324 0.4279 0.037 Uiso 0.25 1 calc R . . B 2
C1 C 0.7529(3) 0.4337(11) 0.3554(8) 0.018(2) Uani 1 1 d . . . . .
C3 C 0.6811(3) 0.3480(11) 0.4037(8) 0.019(2) Uani 1 1 d . . . . .
H3 H 0.6715 0.4410 0.4046 0.023 Uiso 1 1 calc R . . . .
C6 C 0.7108(3) 0.0711(12) 0.4042(8) 0.019(2) Uani 1 1 d . . . . .
C2 C 0.7227(3) 0.3181(12) 0.3745(7) 0.019(2) Uani 1 1 d . . . . .
N3 N 1.0000 0.7405(19) 0.2500 0.048(5) Uani 1 2 d S T P . .
C5 C 0.6693(3) 0.0989(11) 0.4324(8) 0.018(2) Uani 1 1 d . . . . .
H5 H 0.6519 0.0250 0.4515 0.022 Uiso 1 1 calc R . . . .
C21 C 0.8684(4) 0.6283(14) 0.3159(10) 0.032(3) Uani 1 1 d . . . . .
H21 H 0.8590 0.5350 0.3171 0.038 Uiso 1 1 calc R . . . .
O6A O 0.4001(9) 0.426(3) 0.596(2) 0.0308(9) Uani 0.4 1 d . . . C 2
C20 C 0.9095(4) 0.6561(12) 0.2879(10) 0.0308(9) Uani 1 1 d . . . . .
H20 H 0.9273 0.5830 0.2696 0.037 Uiso 1 1 calc R . . . .
C4 C 0.6539(3) 0.2364(12) 0.4318(8) 0.020(2) Uani 1 1 d . . . . .
C17 C 0.8554(4) 0.8662(13) 0.3374(10) 0.0308(9) Uani 1 1 d . . . . .
H17 H 0.8367 0.9384 0.3529 0.037 Uiso 1 1 calc R . . . .
C18 C 0.8956(4) 0.9018(13) 0.3118(10) 0.0308(9) Uani 1 1 d . . . . .
H18 H 0.9040 0.9960 0.3105 0.037 Uiso 1 1 calc R . . . .
C19 C 0.9237(4) 0.7956(16) 0.2877(12) 0.045(4) Uani 1 1 d . . . . .
C22 C 0.9668(9) 0.827(3) 0.247(2) 0.0308(9) Uani 0.5 1 d . . . D 1
N2 N 0.9823(7) 0.963(2) 0.2858(18) 0.0308(9) Uani 0.5 1 d . . . D 1
C16 C 0.4167(5) 0.3002(19) 0.6089(12) 0.048(4) Uani 1 1 d . . . . .
O5A O 0.3942(9) 0.204(3) 0.640(2) 0.0308(9) Uani 0.4 1 d . . . C 2
C13 C 0.4639(4) 0.255(2) 0.5969(12) 0.033(7) Uani 0.5 1 d . . . C 2
C14 C 0.4920(6) 0.202(2) 0.6709(10) 0.051(8) Uani 0.5 1 d G . . C 2
H14 H 0.4819 0.1800 0.7324 0.061 Uiso 0.5 1 calc R . . C 2
C15 C 0.5350(5) 0.181(2) 0.6531(12) 0.032(6) Uani 0.5 1 d G . . C 2
H15 H 0.5537 0.1458 0.7026 0.038 Uiso 0.5 1 calc R . . C 2
C10A C 0.5500(4) 0.214(2) 0.5612(14) 0.0308(9) Uani 0.25 1 d G . . C 2
C11A C 0.5220(5) 0.2666(19) 0.4872(11) 0.0308(9) Uani 0.5 1 d G . . C 2
H11A H 0.5320 0.2883 0.4257 0.037 Uiso 0.5 1 calc R . . C 2
C12A C 0.4789(4) 0.2871(18) 0.5050(11) 0.0308(9) Uani 0.5 1 d G . . C 2
H12A H 0.4602 0.3225 0.4555 0.037 Uiso 0.5 1 calc R . . C 2
O5 O 0.4044(8) 0.224(3) 0.691(2) 0.091(10) Uani 0.6 1 d . . . C 1
H5A H 0.3786 0.2359 0.6980 0.137 Uiso 1 1 calc GR . . C 1
N2A N 0.9743(7) 0.964(2) 0.2373(18) 0.0308(9) Uani 0.5 1 d . . . D 2
H2A H 0.9567 1.0211 0.2071 0.037 Uiso 1 1 calc R . . D 2
C9A C 0.5945(9) 0.191(3) 0.5421(19) 0.032(6) Uani 0.5 1 d . . . C 2
H9AA H 0.5985 0.0907 0.5307 0.038 Uiso 0.5 1 calc R . . C 2
H9AB H 0.6115 0.2151 0.6016 0.038 Uiso 0.5 1 calc R . . C 2
C9 C 0.5884(9) 0.164(3) 0.498(3) 0.0308(9) Uani 0.5 1 d . . . C 1
H9A H 0.6038 0.1268 0.5564 0.037 Uiso 0.5 1 calc R . . C 1
H9B H 0.5851 0.0876 0.4506 0.037 Uiso 0.5 1 calc R . . C 1
C13A C 0.4584(3) 0.2666(16) 0.5680(16) 0.0308(9) Uani 0.5 1 d . . . C 1
C14A C 0.4744(4) 0.1296(14) 0.5756(15) 0.0308(9) Uani 0.5 1 d G . . C 1
H14A H 0.4567 0.0563 0.5945 0.037 Uiso 0.5 1 calc R . . C 1
C15A C 0.5167(4) 0.1023(10) 0.5551(13) 0.0308(9) Uani 0.5 1 d G . . C 1
H15A H 0.5274 0.0106 0.5602 0.037 Uiso 0.5 1 calc R . . C 1
C10 C 0.5431(3) 0.2119(12) 0.5269(11) 0.0308(9) Uani 0.75 1 d G . . C 1
C11 C 0.5271(4) 0.3488(11) 0.5192(13) 0.0308(9) Uani 0.5 1 d G . . C 1
H11 H 0.5448 0.4222 0.5003 0.037 Uiso 0.5 1 calc R . . C 1
C12 C 0.4848(4) 0.3762(12) 0.5398(15) 0.0308(9) Uani 0.5 1 d G . . C 1
H12 H 0.4741 0.4679 0.5346 0.037 Uiso 0.5 1 calc R . . C 1
C22A C 0.9701(9) 0.833(3) 0.285(2) 0.0308(9) Uani 0.5 1 d . . . D 2
O6 O 0.3967(7) 0.382(3) 0.5646(17) 0.058(6) Uani 0.6 1 d . . . C 1


_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 O4 1.992(8) 7_656 ?
Zn1 O1 1.934(8) . ?
Zn1 O3 1.975(8) 1_565 ?
Zn1 N1 2.015(8) . ?
O4 Zn1 1.991(8) 7_656 ?
O4 C8 1.253(12) . ?
O1 C1 1.290(13) . ?
O3 Zn1 1.975(8) 1_545 ?
O3 C8 1.258(13) . ?
O2 C1 1.234(13) . ?
N1 C21 1.354(16) . ?
N1 C17 1.342(15) . ?
C7 C6 1.356(16) . ?
C7 C2 1.417(16) . ?
C8 C6 1.499(14) . ?
N4 C4 1.397(13) . ?
N4 C9A 1.48(3) . ?
N4 C9 1.36(3) . ?
C1 C2 1.475(15) . ?
C3 C2 1.406(14) . ?
C3 C4 1.421(15) . ?
C6 C5 1.395(14) . ?
N3 C22 1.32(3) . ?
N3 C22 1.32(3) 2_755 ?
N3 C22A 1.38(3) . ?
N3 C22A 1.38(3) 2_755 ?
C5 C4 1.386(15) . ?
C21 C20 1.381(16) . ?
O6A C16 1.30(3) . ?
C20 C19 1.391(19) . ?
C17 C18 1.362(16) . ?
C18 C19 1.384(18) . ?
C19 C22 1.51(3) . ?
C19 C22A 1.49(3) . ?
C22 N2 1.46(4) . ?
N2 N2 1.51(4) 2_755 ?
C16 O5A 1.24(3) . ?
C16 C13 1.551(18) . ?
C16 O5 1.40(3) . ?
C16 C13A 1.474(16) . ?
C16 O6 1.15(3) . ?
C13 C14 1.3900 . ?
C13 C12A 1.3900 . ?
C14 C15 1.3900 . ?
C15 C10A 1.3900 . ?
C10A C11A 1.3900 . ?
C10A C9A 1.44(3) . ?
C11A C12A 1.3900 . ?
N2A N2A 1.62(4) 2_755 ?
N2A C22A 1.40(4) . ?
C9 C10 1.55(3) . ?
C13A C14A 1.3900 . ?
C13A C12 1.3900 . ?
C14A C15A 1.3900 . ?
C15A C10 1.3900 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?

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 Zn1 N1 104.0(4) 7_656 . ?
O1 Zn1 O4 100.8(3) . 7_656 ?
O1 Zn1 O3 110.2(3) . 1_565 ?
O1 Zn1 N1 134.4(4) . . ?
O3 Zn1 O4 108.6(3) 1_565 7_656 ?
O3 Zn1 N1 97.3(3) 1_565 . ?
C8 O4 Zn1 125.7(7) . 7_656 ?
C1 O1 Zn1 111.8(7) . . ?
C8 O3 Zn1 116.6(7) . 1_545 ?
C21 N1 Zn1 124.0(8) . . ?
C17 N1 Zn1 118.3(7) . . ?
C17 N1 C21 117.7(9) . . ?
C6 C7 C2 120.1(10) . . ?
O4 C8 O3 123.5(10) . . ?
O4 C8 C6 119.8(9) . . ?
O3 C8 C6 116.7(9) . . ?
C4 N4 C9A 119.1(13) . . ?
C9 N4 C4 118.7(14) . . ?
O1 C1 C2 116.0(9) . . ?
O2 C1 O1 122.0(10) . . ?
O2 C1 C2 122.0(10) . . ?
C2 C3 C4 120.1(10) . . ?
C7 C6 C8 121.0(9) . . ?
C7 C6 C5 121.7(10) . . ?
C5 C6 C8 117.1(9) . . ?
C7 C2 C1 120.1(9) . . ?
C3 C2 C7 118.9(10) . . ?
C3 C2 C1 120.5(10) . . ?
C22 N3 C22 103(3) 2_755 . ?
C22A N3 C22A 101(3) 2_755 . ?
C4 C5 C6 120.2(10) . . ?
N1 C21 C20 122.2(12) . . ?
C21 C20 C19 118.8(11) . . ?
N4 C4 C3 119.1(10) . . ?
C5 C4 N4 121.9(10) . . ?
C5 C4 C3 119.0(9) . . ?
N1 C17 C18 123.5(11) . . ?
C17 C18 C19 119.0(12) . . ?
C20 C19 C22 118.6(16) . . ?
C20 C19 C22A 122.4(15) . . ?
C18 C19 C20 118.8(11) . . ?
C18 C19 C22 122.0(16) . . ?
C18 C19 C22A 117.5(16) . . ?
N3 C22 C19 125(2) . . ?
N3 C22 N2 107(2) . . ?
N2 C22 C19 109(2) . . ?
C22 N2 N2 90.4(17) . 2_755 ?
O6A C16 C13 127.7(18) . . ?
O5A C16 O6A 119(2) . . ?
O5A C16 C13 113.2(19) . . ?
O5 C16 C13A 118.5(18) . . ?
O6 C16 O5 126.9(18) . . ?
O6 C16 C13A 114.5(18) . . ?
C14 C13 C16 126.0(12) . . ?
C14 C13 C12A 120.0 . . ?
C12A C13 C16 113.6(12) . . ?
C15 C14 C13 120.0 . . ?
C14 C15 C10A 120.0 . . ?
C15 C10A C9A 120.1(15) . . ?
C11A C10A C15 120.0 . . ?
C11A C10A C9A 119.9(16) . . ?
C10A C11A C12A 120.0 . . ?
C11A C12A C13 120.0 . . ?
C22A N2A N2A 91.0(18) . 2_755 ?
C10A C9A N4 118(2) . . ?
N4 C9 C10 114.3(19) . . ?
C14A C13A C16 119.5(12) . . ?
C14A C13A C12 120.0 . . ?
C12 C13A C16 119.4(12) . . ?
C15A C14A C13A 120.0 . . ?
C14A C15A C10 120.0 . . ?
C15A C10 C9 114.3(12) . . ?
C15A C10 C11 120.0 . . ?
C11 C10 C9 125.5(12) . . ?
C10 C11 C12 120.0 . . ?
C11 C12 C13A 120.0 . . ?
N3 C22A C19 122(2) . . ?
N3 C22A N2A 109(2) . . ?
N2A C22A C19 110(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7A O2 0.85 1.91 2.744(13) 165.3 8_456
O7 H7B O1 0.85 2.01 2.848(13) 169.4 5_666
O5 H5A O7 0.82 1.75 2.53(2) 158.7 .

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 O4 C8 O3 89.9(13) 7_656 . . . ?
Zn1 O4 C8 C6 -88.5(11) 7_656 . . . ?
Zn1 O1 C1 O2 -21.8(13) . . . . ?
Zn1 O1 C1 C2 155.2(7) . . . . ?
Zn1 O3 C8 O4 -2.1(15) 1_545 . . . ?
Zn1 O3 C8 C6 176.3(7) 1_545 . . . ?
Zn1 N1 C21 C20 -176.1(10) . . . . ?
Zn1 N1 C17 C18 175.4(11) . . . . ?
O4 C8 C6 C7 160.5(11) . . . . ?
O4 C8 C6 C5 -15.3(15) . . . . ?
O1 C1 C2 C7 -176.9(11) . . . . ?
O1 C1 C2 C3 -4.7(15) . . . . ?
O3 C8 C6 C7 -18.0(16) . . . . ?
O3 C8 C6 C5 166.2(10) . . . . ?
O2 C1 C2 C7 0.1(16) . . . . ?
O2 C1 C2 C3 172.4(10) . . . . ?
N1 C21 C20 C19 1(2) . . . . ?
N1 C17 C18 C19 1(2) . . . . ?
C7 C6 C5 C4 -0.3(18) . . . . ?
C8 C6 C5 C4 175.4(10) . . . . ?
N4 C9 C10 C15A 172.4(19) . . . . ?
N4 C9 C10 C11 -3(4) . . . . ?
C6 C7 C2 C1 172.2(11) . . . . ?
C6 C7 C2 C3 -0.2(18) . . . . ?
C6 C5 C4 N4 179.7(11) . . . . ?
C6 C5 C4 C3 -1.0(17) . . . . ?
C2 C7 C6 C8 -174.7(11) . . . . ?
C2 C7 C6 C5 0.9(19) . . . . ?
C2 C3 C4 N4 -179.0(11) . . . . ?
C2 C3 C4 C5 1.7(17) . . . . ?
N3 C22 N2 N2 52(3) . . . 2_755 ?
C21 N1 C17 C18 -2(2) . . . . ?
C21 C20 C19 C18 -2(2) . . . . ?
C21 C20 C19 C22 -173.8(17) . . . . ?
C21 C20 C19 C22A 163.7(18) . . . . ?
O6A C16 C13 C14 118(3) . . . . ?
O6A C16 C13 C12A -55(3) . . . . ?
C20 C19 C22 N3 -30(3) . . . . ?
C20 C19 C22 N2 -159.2(19) . . . . ?
C20 C19 C22A N3 22(3) . . . . ?
C20 C19 C22A N2A 151(2) . . . . ?
C4 N4 C9A C10A -172.7(18) . . . . ?
C4 N4 C9 C10 179.3(17) . . . . ?
C4 C3 C2 C7 -1.1(17) . . . . ?
C4 C3 C2 C1 -173.4(10) . . . . ?
C17 N1 C21 C20 1.1(19) . . . . ?
C17 C18 C19 C20 2(2) . . . . ?
C17 C18 C19 C22 172.7(18) . . . . ?
C17 C18 C19 C22A -165.1(17) . . . . ?
C18 C19 C22 N3 159(2) . . . . ?
C18 C19 C22 N2 30(3) . . . . ?
C18 C19 C22A N3 -172.0(18) . . . . ?
C18 C19 C22A N2A -43(3) . . . . ?
C19 C22 N2 N2 -169(2) . . . 2_755 ?
C22 N3 C22 C19 -151(3) 2_755 . . . ?
C22 N3 C22 N2 -21.3(12) 2_755 . . . ?
C16 C13 C14 C15 -172.1(19) . . . . ?
C16 C13 C12A C11A 173.0(17) . . . . ?
C16 C13A C14A C15A -167.6(18) . . . . ?
C16 C13A C12 C11 167.6(18) . . . . ?
O5A C16 C13 C14 -58(2) . . . . ?
O5A C16 C13 C12A 129.7(19) . . . . ?
C13 C14 C15 C10A 0.0 . . . . ?
C14 C13 C12A C11A 0.0 . . . . ?
C14 C15 C10A C11A 0.0 . . . . ?
C14 C15 C10A C9A -179(2) . . . . ?
C15 C10A C11A C12A 0.0 . . . . ?
C15 C10A C9A N4 -159.8(16) . . . . ?
C10A C11A C12A C13 0.0 . . . . ?
C11A C10A C9A N4 21(3) . . . . ?
C12A C13 C14 C15 0.0 . . . . ?
O5 C16 C13A C14A 31(3) . . . . ?
O5 C16 C13A C12 -137(2) . . . . ?
N2A N2A C22A N3 -50(3) 2_755 . . . ?
N2A N2A C22A C19 174(2) 2_755 . . . ?
C9A N4 C4 C3 -140.9(16) . . . . ?
C9A N4 C4 C5 38(2) . . . . ?
C9A C10A C11A C12A 179(2) . . . . ?
C9 N4 C4 C3 -172(2) . . . . ?
C9 N4 C4 C5 8(2) . . . . ?
C9 C10 C11 C12 175(2) . . . . ?
C13A C14A C15A C10 0.0 . . . . ?
C14A C13A C12 C11 0.0 . . . . ?
C14A C15A C10 C9 -175.3(19) . . . . ?
C14A C15A C10 C11 0.0 . . . . ?
C15A C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C13A 0.0 . . . . ?
C12 C13A C14A C15A 0.0 . . . . ?
C22A N3 C22A C19 152(3) 2_755 . . . ?
C22A N3 C22A N2A 22.3(14) 2_755 . . . ?
O6 C16 C13A C14A -145.1(18) . . . . ?
O6 C16 C13A C12 47(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
