# Electronic Supplementary Material (ESI) for Biomaterials Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_IZIBU
_database_code_depnum_ccdc_archive 'CCDC 2116236'
loop_
_audit_author_name
_audit_author_address
'PROTAP BISWAS'
;IACS
India
;
_audit_update_record             
;
2022-02-15 deposited with the CCDC.	2022-08-31 downloaded from the CCDC.
;
_audit_creation_date             2021-07-09
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H41 N3 O5 Zn'
_chemical_formula_sum            'C32 H41 N3 O5 Zn'
_chemical_formula_weight         613.05
_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   5.5050(2)
_cell_length_b                   15.5099(5)
_cell_length_c                   36.8473(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.06
_cell_angle_gamma                90
_cell_volume                     3146.09(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7191
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.68
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.823
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1311 before and 0.0748 after correction. The Ratio of minimum to maximum transmission is 0.8773. The λ/2 correction factor is 0.00150.'
_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    1.294
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0786
_diffrn_reflns_av_unetI/netI     0.0956
_diffrn_reflns_Laue_measured_fraction_full 0.905
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            38063
_diffrn_reflns_point_group_measured_fraction_full 0.905
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.018
_diffrn_reflns_theta_min         1.424
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.905
_diffrn_measured_fraction_theta_max 0.912
_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                3203
_reflns_number_total             5639
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.895
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         5639
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0435
_refine_ls_restrained_S_all      0.895
_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)+(0.0384P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.1019
_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 C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C25) = Uanis(C26)
3.a Ternary CH refined with riding coordinates:
 C15(H15), C2(H2A), C11(H11), C24(H24)
3.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C23(H23A,H23B)
3.c Aromatic/amide H refined with riding coordinates:
 C30(H30), C27(H27), C31(H31), C28(H28), C22(H22), C9(H9), C21(H21), C8(H8),
 C18(H18), C6(H6), C19(H19), C5(H5)
3.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C3(H3C,H3D,H3E), C13(H13A,H13B,H13C), C12(H12A,H12B,
 H12C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.52955(7) 0.24574(2) 0.28847(2) 0.03766(13) Uani 1 1 d . . . . .
O1 O 0.2572(4) 0.27806(14) 0.32051(6) 0.0456(6) Uani 1 1 d . . . . .
O2 O 0.3550(4) 0.18723(14) 0.24938(6) 0.0487(6) Uani 1 1 d . . . . .
N1 N 0.6652(5) 0.35045(16) 0.26152(7) 0.0380(6) Uani 1 1 d . . . . .
N2 N 1.1122(5) 0.60385(16) 0.20797(8) 0.0397(7) Uani 1 1 d . . . . .
N3 N 1.1960(6) 0.67673(19) 0.18771(8) 0.0430(7) Uani 1 1 d . . . . .
C30 C 0.9529(6) 0.4633(2) 0.25223(9) 0.0451(8) Uani 1 1 d . . . . .
H30 H 1.091833 0.491915 0.260093 0.054 Uiso 1 1 calc R . . . .
O4 O 0.5765(5) 0.3088(2) 0.35192(8) 0.0820(10) Uani 1 1 d . . . . .
C29 C 0.8333(6) 0.48973(19) 0.22143(8) 0.0359(7) Uani 1 1 d . . . . .
O3 O 0.6877(5) 0.13196(19) 0.22592(7) 0.0722(8) Uani 1 1 d . . . . .
O5 O 0.8167(6) 0.57573(17) 0.16799(7) 0.0837(10) Uani 1 1 d . . . . .
C1 C 0.3556(6) 0.3001(2) 0.35013(10) 0.0453(8) Uani 1 1 d . . . . .
C14 C 0.4692(6) 0.1501(2) 0.22435(9) 0.0430(8) Uani 1 1 d . . . . .
C32 C 0.9174(6) 0.5617(2) 0.19699(9) 0.0442(8) Uani 1 1 d . . . . .
C27 C 0.5487(6) 0.3772(2) 0.23187(10) 0.0457(9) Uani 1 1 d . . . . .
H27 H 0.410523 0.347341 0.224613 0.055 Uiso 1 1 calc R . . . .
C31 C 0.8634(6) 0.3935(2) 0.27134(9) 0.0439(8) Uani 1 1 d . . . . .
H31 H 0.945988 0.375774 0.292072 0.053 Uiso 1 1 calc R . . . .
C15 C 0.3312(7) 0.1307(2) 0.18957(9) 0.0510(9) Uani 1 1 d . . . . .
H15 H 0.164443 0.115054 0.196111 0.061 Uiso 1 1 calc R . . . .
C28 C 0.6213(6) 0.4462(2) 0.21157(9) 0.0464(9) Uani 1 1 d . . . . .
H28 H 0.531175 0.463899 0.191545 0.056 Uiso 1 1 calc R . . . .
C22 C 0.1296(6) 0.2708(3) 0.17089(10) 0.0571(10) Uani 1 1 d . . . . .
H22 H -0.000582 0.256407 0.185786 0.069 Uiso 1 1 calc R . . . .
C4 C 0.2256(7) 0.4025(3) 0.39899(9) 0.0533(10) Uani 1 1 d . . . . .
C7 C 0.2809(7) 0.5668(2) 0.42972(9) 0.0549(9) Uani 1 1 d . . . . .
C17 C 0.3216(6) 0.2140(2) 0.16747(9) 0.0458(8) Uani 1 1 d . . . . .
C20 C 0.3155(7) 0.3727(3) 0.13010(10) 0.0588(10) Uani 1 1 d . . . . .
C9 C 0.4274(7) 0.4219(3) 0.42051(9) 0.0565(10) Uani 1 1 d . . . . .
H9 H 0.545875 0.380364 0.424737 0.068 Uiso 1 1 calc R . . . .
C21 C 0.1276(7) 0.3485(3) 0.15256(10) 0.0649(11) Uani 1 1 d . . . . .
H21 H -0.003990 0.385512 0.155473 0.078 Uiso 1 1 calc R . . . .
C10 C 0.3079(9) 0.6553(3) 0.44618(10) 0.0735(12) Uani 1 1 d . . . . .
H10A H 0.192298 0.693774 0.434661 0.088 Uiso 1 1 calc R . . . .
H10B H 0.469542 0.676689 0.440836 0.088 Uiso 1 1 calc R . . . .
C2 C 0.1907(7) 0.3138(3) 0.38253(10) 0.0613(11) Uani 1 1 d . . . . .
H2A H 0.023823 0.311915 0.373292 0.074 Uiso 1 1 calc R . . . .
C8 C 0.4504(7) 0.5036(3) 0.43558(10) 0.0611(10) Uani 1 1 d . . . . .
H8 H 0.584580 0.515798 0.450047 0.073 Uiso 1 1 calc R . . . .
C16 C 0.4418(9) 0.0555(2) 0.16855(10) 0.0734(12) Uani 1 1 d . . . . .
H16A H 0.614413 0.063316 0.166796 0.110 Uiso 1 1 calc GR . . . .
H16B H 0.372758 0.053454 0.144635 0.110 Uiso 1 1 calc GR . . . .
H16C H 0.407844 0.002540 0.181018 0.110 Uiso 1 1 calc GR . . . .
C18 C 0.5088(7) 0.2378(2) 0.14479(9) 0.0564(10) Uani 1 1 d . . . . .
H18 H 0.639174 0.200395 0.141641 0.068 Uiso 1 1 calc R . . . .
C6 C 0.0842(8) 0.5464(3) 0.40850(11) 0.0705(12) Uani 1 1 d . . . . .
H6 H -0.034175 0.587927 0.404132 0.085 Uiso 1 1 calc R . . . .
C23 C 0.3194(10) 0.4588(3) 0.11051(12) 0.0810(14) Uani 1 1 d . . . . .
H23A H 0.193426 0.494779 0.120973 0.097 Uiso 1 1 calc R . . . .
H23B H 0.473772 0.486384 0.115712 0.097 Uiso 1 1 calc R . . . .
C19 C 0.5080(7) 0.3157(3) 0.12659(11) 0.0641(11) Uani 1 1 d . . . . .
H19 H 0.638496 0.330052 0.111779 0.077 Uiso 1 1 calc R . . . .
C5 C 0.0591(7) 0.4648(3) 0.39344(10) 0.0662(12) Uani 1 1 d . . . . .
H5 H -0.076159 0.452843 0.379155 0.079 Uiso 1 1 calc R . . . .
C11 C 0.2690(9) 0.6584(3) 0.48699(11) 0.0762(13) Uani 1 1 d . . . . .
H11 H 0.383856 0.618024 0.498120 0.091 Uiso 1 1 calc R . . . .
C3 C 0.2156(13) 0.2408(3) 0.40782(13) 0.117(2) Uani 1 1 d . . . . .
H3C H 0.179083 0.188058 0.395355 0.175 Uiso 1 1 calc GR . . . .
H3D H 0.104983 0.248182 0.427701 0.175 Uiso 1 1 calc GR . . . .
H3E H 0.379048 0.238737 0.416893 0.175 Uiso 1 1 calc GR . . . .
C13 C 0.0197(10) 0.6313(4) 0.49776(14) 0.120(2) Uani 1 1 d . . . . .
H13A H -0.097368 0.668866 0.486650 0.179 Uiso 1 1 calc GR . . . .
H13B H 0.004248 0.634435 0.523674 0.179 Uiso 1 1 calc GR . . . .
H13C H -0.008412 0.573155 0.489890 0.179 Uiso 1 1 calc GR . . . .
C12 C 0.3262(12) 0.7485(3) 0.50181(14) 0.114(2) Uani 1 1 d . . . . .
H12A H 0.481510 0.766966 0.492912 0.170 Uiso 1 1 calc GR . . . .
H12B H 0.329601 0.746662 0.527845 0.170 Uiso 1 1 calc GR . . . .
H12C H 0.203198 0.788218 0.493950 0.170 Uiso 1 1 calc GR . . . .
C25 C 0.310(2) 0.5481(4) 0.0553(2) 0.206(3) Uani 1 1 d . . . . .
H25A H 0.152966 0.574608 0.053936 0.309 Uiso 1 1 calc GR . . . .
H25B H 0.377557 0.543482 0.031331 0.309 Uiso 1 1 calc GR . . . .
H25C H 0.415399 0.582691 0.070141 0.309 Uiso 1 1 calc GR . . . .
C24 C 0.2866(19) 0.4587(4) 0.07180(18) 0.155(3) Uani 1 1 d . . . . .
H24 H 0.436510 0.430896 0.063536 0.186 Uiso 1 1 calc R . . . .
C26 C 0.1148(19) 0.4096(5) 0.0556(2) 0.206(3) Uani 1 1 d . . . . .
H26A H 0.129149 0.351167 0.063884 0.309 Uiso 1 1 calc GR . . . .
H26B H 0.136575 0.411447 0.029753 0.309 Uiso 1 1 calc GR . . . .
H26C H -0.043331 0.431417 0.061615 0.309 Uiso 1 1 calc GR . . . .
H3A H 1.063(7) 0.717(2) 0.1833(10) 0.074(13) Uiso 1 1 d . . . . .
H3B H 1.276(6) 0.660(2) 0.1698(8) 0.036(10) Uiso 1 1 d . . . . .
H2 H 1.179(8) 0.604(2) 0.2306(11) 0.084(15) Uiso 1 1 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 1.974(2) . ?
Zn1 O2 1.954(2) . ?
Zn1 N1 2.045(3) . ?
Zn1 N3 2.048(3) 2_745 ?
O1 C1 1.265(4) . ?
O2 C14 1.257(4) . ?
N1 C27 1.333(4) . ?
N1 C31 1.329(4) . ?
N2 N3 1.431(4) . ?
N2 C32 1.319(4) . ?
N2 H2 0.91(4) . ?
N3 H3A 0.98(4) . ?
N3 H3B 0.83(3) . ?
C30 H30 0.9300 . ?
C30 C29 1.374(4) . ?
C30 C31 1.383(4) . ?
O4 C1 1.225(4) . ?
C29 C32 1.507(4) . ?
C29 C28 1.396(4) . ?
O3 C14 1.237(4) . ?
O5 C32 1.223(3) . ?
C1 C2 1.515(5) . ?
C14 C15 1.519(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.366(4) . ?
C31 H31 0.9300 . ?
C15 H15 0.9800 . ?
C15 C17 1.527(5) . ?
C15 C16 1.527(5) . ?
C28 H28 0.9300 . ?
C22 H22 0.9300 . ?
C22 C17 1.382(5) . ?
C22 C21 1.383(5) . ?
C4 C9 1.397(5) . ?
C4 C2 1.515(5) . ?
C4 C5 1.348(5) . ?
C7 C10 1.507(5) . ?
C7 C8 1.370(5) . ?
C7 C6 1.372(5) . ?
C17 C18 1.378(5) . ?
C20 C21 1.378(5) . ?
C20 C23 1.519(5) . ?
C20 C19 1.386(5) . ?
C9 H9 0.9300 . ?
C9 C8 1.389(5) . ?
C21 H21 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.520(5) . ?
C2 H2A 0.9800 . ?
C2 C3 1.472(6) . ?
C8 H8 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C18 H18 0.9300 . ?
C18 C19 1.382(5) . ?
C6 H6 0.9300 . ?
C6 C5 1.390(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.437(6) . ?
C19 H19 0.9300 . ?
C5 H5 0.9300 . ?
C11 H11 0.9800 . ?
C11 C13 1.490(6) . ?
C11 C12 1.532(6) . ?
C3 H3C 0.9600 . ?
C3 H3D 0.9600 . ?
C3 H3E 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25 C24 1.520(7) . ?
C24 H24 0.9800 . ?
C24 C26 1.353(9) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?

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 N1 111.51(10) . . ?
O1 Zn1 N3 115.90(11) . 2_745 ?
O2 Zn1 O1 100.69(9) . . ?
O2 Zn1 N1 100.99(10) . . ?
O2 Zn1 N3 115.79(10) . 2_745 ?
N1 Zn1 N3 110.70(13) . 2_745 ?
C1 O1 Zn1 105.06(19) . . ?
C14 O2 Zn1 120.5(2) . . ?
C27 N1 Zn1 118.0(2) . . ?
C31 N1 Zn1 124.5(2) . . ?
C31 N1 C27 117.4(3) . . ?
N3 N2 H2 110(3) . . ?
C32 N2 N3 119.6(3) . . ?
C32 N2 H2 127(3) . . ?
Zn1 N3 H3A 107(2) 2_755 . ?
Zn1 N3 H3B 96(2) 2_755 . ?
N2 N3 Zn1 115.3(2) . 2_755 ?
N2 N3 H3A 111(2) . . ?
N2 N3 H3B 110(2) . . ?
H3A N3 H3B 117(3) . . ?
C29 C30 H30 120.6 . . ?
C29 C30 C31 118.9(3) . . ?
C31 C30 H30 120.6 . . ?
C30 C29 C32 124.5(3) . . ?
C30 C29 C28 118.1(3) . . ?
C28 C29 C32 117.4(3) . . ?
O1 C1 C2 117.5(3) . . ?
O4 C1 O1 120.0(3) . . ?
O4 C1 C2 122.5(3) . . ?
O2 C14 C15 117.4(3) . . ?
O3 C14 O2 123.9(3) . . ?
O3 C14 C15 118.7(3) . . ?
N2 C32 C29 115.7(3) . . ?
O5 C32 N2 123.2(3) . . ?
O5 C32 C29 121.0(3) . . ?
N1 C27 H27 118.2 . . ?
N1 C27 C28 123.5(3) . . ?
C28 C27 H27 118.2 . . ?
N1 C31 C30 123.2(3) . . ?
N1 C31 H31 118.4 . . ?
C30 C31 H31 118.4 . . ?
C14 C15 H15 108.0 . . ?
C14 C15 C17 107.5(3) . . ?
C14 C15 C16 112.3(3) . . ?
C17 C15 H15 108.0 . . ?
C17 C15 C16 112.9(3) . . ?
C16 C15 H15 108.0 . . ?
C29 C28 H28 120.6 . . ?
C27 C28 C29 118.8(3) . . ?
C27 C28 H28 120.6 . . ?
C17 C22 H22 119.4 . . ?
C17 C22 C21 121.1(4) . . ?
C21 C22 H22 119.4 . . ?
C9 C4 C2 121.6(4) . . ?
C5 C4 C9 118.1(3) . . ?
C5 C4 C2 120.3(4) . . ?
C8 C7 C10 121.4(4) . . ?
C8 C7 C6 117.5(4) . . ?
C6 C7 C10 121.1(4) . . ?
C22 C17 C15 121.1(3) . . ?
C18 C17 C15 121.6(3) . . ?
C18 C17 C22 117.2(3) . . ?
C21 C20 C23 122.4(4) . . ?
C21 C20 C19 117.2(4) . . ?
C19 C20 C23 120.4(4) . . ?
C4 C9 H9 120.1 . . ?
C8 C9 C4 119.7(4) . . ?
C8 C9 H9 120.1 . . ?
C22 C21 H21 119.2 . . ?
C20 C21 C22 121.7(4) . . ?
C20 C21 H21 119.2 . . ?
C7 C10 H10A 108.7 . . ?
C7 C10 H10B 108.7 . . ?
C7 C10 C11 114.4(3) . . ?
H10A C10 H10B 107.6 . . ?
C11 C10 H10A 108.7 . . ?
C11 C10 H10B 108.7 . . ?
C1 C2 C4 111.5(3) . . ?
C1 C2 H2A 106.5 . . ?
C4 C2 H2A 106.5 . . ?
C3 C2 C1 109.6(4) . . ?
C3 C2 C4 115.6(3) . . ?
C3 C2 H2A 106.5 . . ?
C7 C8 C9 121.9(4) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 C18 H18 119.1 . . ?
C17 C18 C19 121.8(4) . . ?
C19 C18 H18 119.1 . . ?
C7 C6 H6 119.5 . . ?
C7 C6 C5 121.1(4) . . ?
C5 C6 H6 119.5 . . ?
C20 C23 H23A 107.8 . . ?
C20 C23 H23B 107.8 . . ?
H23A C23 H23B 107.2 . . ?
C24 C23 C20 117.9(4) . . ?
C24 C23 H23A 107.8 . . ?
C24 C23 H23B 107.8 . . ?
C20 C19 H19 119.5 . . ?
C18 C19 C20 121.0(4) . . ?
C18 C19 H19 119.5 . . ?
C4 C5 C6 121.7(4) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C10 C11 H11 107.6 . . ?
C10 C11 C12 110.7(4) . . ?
C13 C11 C10 112.7(4) . . ?
C13 C11 H11 107.6 . . ?
C13 C11 C12 110.6(4) . . ?
C12 C11 H11 107.6 . . ?
C2 C3 H3C 109.5 . . ?
C2 C3 H3D 109.5 . . ?
C2 C3 H3E 109.5 . . ?
H3C C3 H3D 109.5 . . ?
H3C C3 H3E 109.5 . . ?
H3D C3 H3E 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
C23 C24 C25 112.6(5) . . ?
C23 C24 H24 101.8 . . ?
C25 C24 H24 101.8 . . ?
C26 C24 C23 121.8(7) . . ?
C26 C24 C25 113.4(6) . . ?
C26 C24 H24 101.8 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_pb01116k_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2116240'
loop_
_audit_author_name
_audit_author_address
'PROTAP BISWAS'
;IACS
India
;
_audit_update_record             
;
2022-02-15 deposited with the CCDC.	2022-08-31 downloaded from the CCDC.
;
_audit_creation_date             2022-01-18
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H15 N1.5 O3.5 Zn0.5'
_chemical_formula_sum            'C18 H15 N1.50 O3.50 Zn0.50'
_chemical_formula_weight         341.00
_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                   34.8416(12)
_cell_length_b                   5.7437(2)
_cell_length_c                   18.0193(6)
_cell_angle_alpha                90
_cell_angle_beta                 119.322(2)
_cell_angle_gamma                90
_cell_volume                     3144.02(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4070
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.305
_cell_measurement_theta_min      2.261
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.837
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1016 before and 0.0562 after correction. The Ratio of minimum to maximum transmission is 0.8659. The λ/2 correction factor is 0.00150.'
_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    1.441
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1412
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1088
_diffrn_reflns_av_unetI/netI     0.0941
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20524
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.353
_diffrn_reflns_theta_min         2.262
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.941
_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                2434
_reflns_number_total             3359
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.953
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.260
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         3359
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1474
_refine_ls_R_factor_gt           0.0998
_refine_ls_restrained_S_all      1.260
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+46.7945P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1787
_refine_ls_wR_factor_ref         0.1922
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N1) = Uanis(N3)
Uanis(N1) = Uanis(N2)
Uanis(C17) = Uanis(C18)
Uanis(O4) = Uanis(O3)
3. Others
 Fixed Sof: O4(0.5) N2(0.5) N3(0.5) C16(0.5) C21(0.5) N1(0.5) C18(0.5)
 C19(0.5) C17(0.5) C20(0.5)
4.a Ternary CH refined with riding coordinates:
 C2(H2)
4.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C11(H11), C9(H9), C6(H6), C12(H12), C7(H7), C13(H13), C14(H14),
 C15(H15)
4.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.500000 0.78308(18) 0.750000 0.0227(3) Uani 1 2 d S T P . .
O2 O 0.45121(16) 0.5514(9) 0.7003(3) 0.0368(12) Uani 1 1 d . . . . .
O3 O 0.41234(19) 0.8677(10) 0.6811(3) 0.0563(16) Uani 1 1 d . . . . .
O1 O 0.3548(2) 0.7265(11) 0.3315(3) 0.076(2) Uani 1 1 d . . . . .
C4 C 0.3757(2) 0.4560(12) 0.5312(4) 0.0266(15) Uani 1 1 d . . . . .
O4 O 0.5000(6) 0.790(2) 0.8762(12) 0.0563(16) Uani 0.5 1 d . . . A -1
C2 C 0.3736(2) 0.5146(14) 0.6112(4) 0.0344(17) Uani 1 1 d . . . . .
H2 H 0.375649 0.368218 0.640829 0.041 Uiso 1 1 calc R . . . .
C5 C 0.3917(2) 0.2425(13) 0.5231(4) 0.0368(17) Uani 1 1 d . . . . .
H5 H 0.400750 0.134206 0.566909 0.044 Uiso 1 1 calc R . . . .
C11 C 0.2850(2) 0.5337(14) 0.2402(5) 0.0401(18) Uani 1 1 d . . . . .
H11 H 0.289760 0.423322 0.281572 0.048 Uiso 1 1 calc R . . . .
C9 C 0.3626(2) 0.6143(12) 0.4645(4) 0.0332(17) Uani 1 1 d . . . . .
H9 H 0.351622 0.758711 0.468250 0.040 Uiso 1 1 calc R . . . .
C1 C 0.4151(3) 0.6590(12) 0.6683(4) 0.0371(19) Uani 1 1 d . . . . .
C8 C 0.3657(3) 0.5602(14) 0.3933(4) 0.041(2) Uani 1 1 d . . . . .
C6 C 0.3944(2) 0.1871(15) 0.4512(5) 0.044(2) Uani 1 1 d . . . . .
H6 H 0.404469 0.041006 0.446438 0.053 Uiso 1 1 calc R . . . .
C12 C 0.2466(3) 0.5296(16) 0.1617(5) 0.048(2) Uani 1 1 d . . . . .
H12 H 0.226121 0.411904 0.150176 0.057 Uiso 1 1 calc R . . . .
C7 C 0.3822(3) 0.3472(15) 0.3864(5) 0.047(2) Uani 1 1 d . . . . .
H7 H 0.385058 0.312407 0.338892 0.056 Uiso 1 1 calc R . . . .
C10 C 0.3155(3) 0.7022(14) 0.2553(4) 0.045(2) Uani 1 1 d . . . . .
C3 C 0.3319(3) 0.6353(16) 0.5956(5) 0.056(2) Uani 1 1 d . . . . .
H3A H 0.329183 0.780448 0.567055 0.084 Uiso 1 1 calc GR . . . .
H3B H 0.332974 0.664059 0.649077 0.084 Uiso 1 1 calc GR . . . .
H3C H 0.307084 0.538189 0.560889 0.084 Uiso 1 1 calc GR . . . .
C13 C 0.2385(3) 0.6936(16) 0.1017(5) 0.053(2) Uani 1 1 d . . . . .
H13 H 0.212353 0.690810 0.050227 0.063 Uiso 1 1 calc R . . . .
C14 C 0.2697(3) 0.8666(16) 0.1177(5) 0.060(3) Uani 1 1 d . . . . .
H14 H 0.264415 0.979828 0.076903 0.072 Uiso 1 1 calc R . . . .
C15 C 0.3087(3) 0.8694(15) 0.1948(5) 0.058(3) Uani 1 1 d . . . . .
H15 H 0.330023 0.982109 0.205666 0.070 Uiso 1 1 calc R . . . .
N2 N 0.4956(4) 1.170(2) 0.8507(6) 0.0268(17) Uani 0.5 1 d . . . A -1
N3 N 0.4969(4) 1.140(2) 0.7733(7) 0.0268(17) Uani 0.5 1 d . . . A -1
C16 C 0.5203(4) 0.713(2) 0.9342(8) 0.026(3) Uani 0.5 1 d . . . A 1
C21 C 0.4778(4) 1.245(3) 0.9863(8) 0.027(3) Uani 0.5 1 d . . . A 1
N1 N 0.5013(6) 0.855(2) 0.8720(11) 0.0268(17) Uani 0.5 1 d . . . A 1
C18 C 0.4809(6) 1.052(4) 0.8798(14) 0.027(3) Uani 0.5 1 d . . . A 1
C19 C 0.4810(7) 1.109(5) 0.9538(14) 0.028(5) Uani 0.5 1 d . . . A 1
C17 C 0.4984(7) 0.991(4) 0.8951(14) 0.027(3) Uani 0.5 1 d . . . A -1
C20 C 0.4978(7) 1.055(4) 0.9779(14) 0.026(5) Uani 0.5 1 d . . . . .
H3 H 0.525(2) 1.184(12) 0.783(4) 0.028(18) Uiso 1 1 d . . . . .
H2A H 0.477(3) 1.249(16) 0.854(5) 0.06(3) Uiso 1 1 d . . . B -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 O2 1.993(5) . ?
Zn1 O2 1.993(5) 2_656 ?
Zn1 O4 2.275(19) . ?
Zn1 N3 2.104(11) . ?
Zn1 N1 2.215(15) 2_656 ?
Zn1 N1 2.215(15) . ?
O2 C1 1.258(9) . ?
O3 C1 1.234(9) . ?
O1 C8 1.372(9) . ?
O1 C10 1.392(9) . ?
C4 C2 1.517(9) . ?
C4 C5 1.384(10) . ?
C4 C9 1.393(9) . ?
O4 C16 1.030(19) . ?
O4 C18 1.66(2) . ?
O4 C17 1.21(3) . ?
C2 H2 0.9800 . ?
C2 C1 1.544(10) . ?
C2 C3 1.505(10) . ?
C5 H5 0.9300 . ?
C5 C6 1.382(10) . ?
C11 H11 0.9300 . ?
C11 C12 1.391(10) . ?
C11 C10 1.362(11) . ?
C9 H9 0.9300 . ?
C9 C8 1.376(10) . ?
C8 C7 1.382(11) . ?
C6 H6 0.9300 . ?
C6 C7 1.380(11) . ?
C12 H12 0.9300 . ?
C12 C13 1.355(11) . ?
C7 H7 0.9300 . ?
C10 C15 1.383(11) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C13 H13 0.9300 . ?
C13 C14 1.395(12) . ?
C14 H14 0.9300 . ?
C14 C15 1.389(12) . ?
C15 H15 0.9300 . ?
N2 N3 1.429(13) . ?
N2 N1 1.838(18) . ?
N2 C18 1.12(3) . ?
N2 C17 1.28(3) . ?
N2 H2A 0.83(8) . ?
N3 H3 0.95(6) . ?
C16 C21 1.423(18) 5_677 ?
C16 N1 1.28(2) . ?
C16 C17 1.76(2) . ?
C21 C19 1.02(3) . ?
C21 C20 1.34(3) . ?
C21 C20 1.89(3) 5_677 ?
N1 C18 1.38(2) . ?
N1 C17 0.91(2) . ?
C18 C19 1.37(3) . ?
C18 C17 0.64(2) . ?
C18 C20 1.57(3) . ?
C19 C19 1.98(4) 5_677 ?
C19 C17 1.61(3) . ?
C19 C20 0.61(2) . ?
C19 C20 1.43(3) 5_677 ?
C17 C20 1.55(4) . ?
C20 C20 0.97(5) 5_677 ?

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
O2 Zn1 O2 96.2(3) . 2_656 ?
O2 Zn1 O4 92.5(4) . . ?
O2 Zn1 O4 88.9(5) 2_656 . ?
O2 Zn1 N3 128.6(4) . . ?
O2 Zn1 N3 132.5(4) 2_656 . ?
O2 Zn1 N1 99.8(4) . . ?
O2 Zn1 N1 99.8(4) 2_656 2_656 ?
O2 Zn1 N1 94.6(5) 2_656 . ?
O2 Zn1 N1 94.6(5) . 2_656 ?
N3 Zn1 O4 76.1(4) . . ?
N3 Zn1 N1 92.1(4) . 2_656 ?
N3 Zn1 N1 66.3(4) . . ?
N1 Zn1 O4 168.2(4) 2_656 . ?
N1 Zn1 O4 9.9(5) . . ?
N1 Zn1 N1 158.4(7) . 2_656 ?
C1 O2 Zn1 108.6(5) . . ?
C8 O1 C10 118.6(6) . . ?
C5 C4 C2 120.4(6) . . ?
C5 C4 C9 117.8(6) . . ?
C9 C4 C2 121.8(6) . . ?
C16 O4 Zn1 132.1(16) . . ?
C16 O4 C18 115.9(18) . . ?
C16 O4 C17 103.0(18) . . ?
C18 O4 Zn1 104.5(12) . . ?
C17 O4 Zn1 108.6(15) . . ?
C17 O4 C18 18.5(15) . . ?
C4 C2 H2 107.6 . . ?
C4 C2 C1 106.6(6) . . ?
C1 C2 H2 107.6 . . ?
C3 C2 C4 114.6(6) . . ?
C3 C2 H2 107.6 . . ?
C3 C2 C1 112.4(7) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.2(7) . . ?
C6 C5 H5 119.4 . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C10 C11 C12 118.9(7) . . ?
C4 C9 H9 119.5 . . ?
C8 C9 C4 121.0(7) . . ?
C8 C9 H9 119.5 . . ?
O2 C1 C2 116.2(6) . . ?
O3 C1 O2 123.0(7) . . ?
O3 C1 C2 120.8(8) . . ?
O1 C8 C9 118.8(7) . . ?
O1 C8 C7 120.4(7) . . ?
C9 C8 C7 120.6(7) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.5(7) . . ?
C7 C6 H6 119.8 . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.3(8) . . ?
C13 C12 H12 119.4 . . ?
C8 C7 H7 120.6 . . ?
C6 C7 C8 118.9(7) . . ?
C6 C7 H7 120.6 . . ?
C11 C10 O1 124.2(7) . . ?
C11 C10 C15 121.4(7) . . ?
C15 C10 O1 114.4(7) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.6(8) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.8(8) . . ?
C15 C14 H14 120.1 . . ?
C10 C15 C14 119.0(8) . . ?
C10 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
N3 N2 N1 91.8(9) . . ?
N3 N2 H2A 123(6) . . ?
N1 N2 H2A 122(6) . . ?
C18 N2 N3 128.5(16) . . ?
C18 N2 N1 48.5(12) . . ?
C18 N2 C17 30.1(12) . . ?
C18 N2 H2A 75(6) . . ?
C17 N2 N3 118.9(14) . . ?
C17 N2 N1 27.0(11) . . ?
C17 N2 H2A 103(6) . . ?
Zn1 N3 H3 98(4) . . ?
N2 N3 Zn1 110.0(8) . . ?
N2 N3 H3 108(5) . . ?
O4 C16 C21 128.4(17) . 5_677 ?
O4 C16 N1 15.2(14) . . ?
O4 C16 C17 42.2(13) . . ?
C21 C16 C17 92.9(12) 5_677 . ?
N1 C16 C21 121.8(13) . 5_677 ?
N1 C16 C17 29.9(11) . . ?
C16 C21 C20 91.0(12) 5_677 5_677 ?
C19 C21 C16 138(2) . 5_677 ?
C19 C21 C20 25.7(14) . . ?
C19 C21 C20 48.3(13) . 5_677 ?
C20 C21 C16 118.6(15) . 5_677 ?
C20 C21 C20 29(2) . 5_677 ?
N2 N1 Zn1 91.7(7) . . ?
C16 N1 Zn1 120.1(11) . . ?
C16 N1 N2 140.1(14) . . ?
C16 N1 C18 120.3(16) . . ?
C18 N1 Zn1 119.5(13) . . ?
C18 N1 N2 37.5(12) . . ?
C17 N1 Zn1 131.3(18) . . ?
C17 N1 N2 39.7(16) . . ?
C17 N1 C16 106(2) . . ?
C17 N1 C18 22(2) . . ?
N2 C18 O4 104.2(18) . . ?
N2 C18 N1 94.0(17) . . ?
N2 C18 C19 122(2) . . ?
N2 C18 C20 121(2) . . ?
N1 C18 O4 10.3(11) . . ?
N1 C18 C20 101.3(15) . . ?
C19 C18 O4 116.2(18) . . ?
C19 C18 N1 122.5(18) . . ?
C19 C18 C20 22.9(11) . . ?
C17 C18 O4 37(4) . . ?
C17 C18 N2 89(4) . . ?
C17 C18 N1 33(4) . . ?
C17 C18 C19 99(4) . . ?
C17 C18 C20 77(4) . . ?
C20 C18 O4 96.7(14) . . ?
C21 C19 C18 143(3) . . ?
C21 C19 C19 103(2) . 5_677 ?
C21 C19 C17 153(3) . . ?
C21 C19 C20 99.7(16) . 5_677 ?
C18 C19 C19 111(2) . 5_677 ?
C18 C19 C17 23.2(10) . . ?
C18 C19 C20 115.7(17) . 5_677 ?
C17 C19 C19 88.5(17) . 5_677 ?
C20 C19 C21 108(5) . . ?
C20 C19 C18 97(5) . . ?
C20 C19 C19 22(4) . 5_677 ?
C20 C19 C19 9.4(17) 5_677 5_677 ?
C20 C19 C17 74(5) . . ?
C20 C19 C17 94.9(16) 5_677 . ?
C20 C19 C20 32(6) . 5_677 ?
O4 C17 N2 126(2) . . ?
O4 C17 C16 34.9(10) . . ?
O4 C17 C19 132(2) . . ?
O4 C17 C20 121(2) . . ?
N2 C17 C16 150.1(18) . . ?
N2 C17 C19 97.6(16) . . ?
N2 C17 C20 112.1(18) . . ?
N1 C17 O4 13.7(16) . . ?
N1 C17 N2 113(2) . . ?
N1 C17 C16 44.4(14) . . ?
N1 C17 C19 146(3) . . ?
N1 C17 C20 135(2) . . ?
C18 C17 O4 125(5) . . ?
C18 C17 N2 61(4) . . ?
C18 C17 C16 144(5) . . ?
C18 C17 N1 125(5) . . ?
C18 C17 C19 57(4) . . ?
C18 C17 C20 80(4) . . ?
C19 C17 C16 110.4(17) . . ?
C20 C17 C16 92.2(14) . . ?
C20 C17 C19 22.3(8) . . ?
C21 C20 C21 151(2) . 5_677 ?
C21 C20 C18 101.9(15) . . ?
C21 C20 C19 121.0(15) . 5_677 ?
C21 C20 C17 123.8(18) . . ?
C18 C20 C21 103.5(16) . 5_677 ?
C19 C20 C21 46(4) . . ?
C19 C20 C21 144(5) . 5_677 ?
C19 C20 C21 32.0(9) 5_677 5_677 ?
C19 C20 C18 135.5(15) 5_677 . ?
C19 C20 C18 60(4) . . ?
C19 C20 C19 148(6) . 5_677 ?
C19 C20 C17 115.1(15) 5_677 . ?
C19 C20 C17 84(5) . . ?
C19 C20 C20 129(8) . 5_677 ?
C17 C20 C21 83.9(14) . 5_677 ?
C17 C20 C18 23.7(8) . . ?
C20 C20 C21 109(4) 5_677 . ?
C20 C20 C21 42(2) 5_677 5_677 ?
C20 C20 C18 138(4) 5_677 . ?
C20 C20 C19 19(3) 5_677 5_677 ?
C20 C20 C17 124(3) 5_677 . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_IZNAP
_database_code_depnum_ccdc_archive 'CCDC 2116237'
loop_
_audit_author_name
_audit_author_address
'PROTAP BISWAS'
;IACS
India
;
_audit_update_record             
;
2022-02-15 deposited with the CCDC.	2022-08-31 downloaded from the CCDC.
;
_audit_creation_date             2021-07-11
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        IZFEN
_chemical_formula_moiety         'C34 H33 N3 O7 Zn, H2 O'
_chemical_formula_sum            'C34 H35 N3 O8 Zn'
_chemical_formula_weight         679.02
_chemical_absolute_configuration syn
_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           19
_space_group_name_H-M_alt        'P 21 21 21'
_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'

_cell_length_a                   5.6410(10)
_cell_length_b                   15.610(3)
_cell_length_c                   35.093(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3090.1(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4420
_cell_measurement_temperature    298
_cell_measurement_theta_max      18.79
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.853
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0938 before and 0.0666 after correction. The Ratio of minimum to maximum transmission is 0.8873. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1416
_exptl_crystal_preparation       
'The crystal were obtained when Zn(NO3)2 were stirred in  with Naproxen Na and Isoniazid in 1:1:1 ratio in 50 EtOH.'
_exptl_crystal_recrystallization_method 
'Zn(NO3)2 were stirred with isoniazid (1:1) in 50% EtOH then Naproxen Na were poured in the mixture dissolving in 50 % EtOH. After 7 days plate shape crystals were obtained.'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0947
_diffrn_reflns_av_unetI/netI     0.0684
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            38249
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.391
_diffrn_reflns_theta_min         1.428
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_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         0.721
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                4331
_reflns_number_total             5652
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 
;
 Flack x determined using 1442 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.017(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         5652
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0535
_refine_ls_restrained_S_all      1.111
_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)+(0.0319P)²+0.7954P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0952
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O8S(H,HA)
2.b Ternary CH refined with riding coordinates:
 C2(H2A), C16(H16)
2.c Secondary CH2 refined with riding coordinates:
 N3(H3A,H3B)
2.d Aromatic/amide H refined with riding coordinates:
 N2(H2), C5(H5), C33(H33), C29(H29), C32(H32), C8(H8), C9(H9), C10(H10),
 C11(H11), C23(H23), C19(H19), C13(H13), C22(H22), C30(H30), C25(H25), C24(H24),
  C27(H27)
2.e Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C3(H3C,H3D,H3E), C28(H28A,H28B,H28C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
Zn01 Zn 0.53993(10) 0.50269(5) 0.71039(2) 0.03280(18) Uani 1 1 d . . . . .
O2 O 0.2675(7) 0.5221(3) 0.67326(11) 0.0414(12) Uani 1 1 d . . . . .
O1 O 0.5917(7) 0.5832(3) 0.65328(12) 0.0428(11) Uani 1 1 d . . . . .
O4 O 0.3674(7) 0.4398(3) 0.75005(12) 0.0434(11) Uani 1 1 d . . . . .
O7 O 0.8803(8) 0.8132(3) 0.84255(12) 0.0502(12) Uani 1 1 d . . . . .
N2 N 1.0991(8) 0.8624(3) 0.79393(14) 0.0346(12) Uani 1 1 d . . . . .
H2 H 1.145186 0.854321 0.770844 0.042 Uiso 1 1 calc R . . . .
N1 N 0.6684(8) 0.6045(3) 0.74078(14) 0.0337(12) Uani 1 1 d . . . . .
O5 O 0.7060(8) 0.3946(3) 0.77442(12) 0.0545(14) Uani 1 1 d . . . . .
O3 O 0.1771(8) 0.9992(3) 0.49475(12) 0.0604(12) Uani 1 1 d . . . . .
N3 N 1.1937(8) 0.9319(3) 0.81491(13) 0.0340(12) Uani 1 1 d . . . . .
H3A H 1.249125 0.911467 0.836854 0.041 Uiso 1 1 calc R . . . .
H3B H 1.075204 0.967355 0.820496 0.041 Uiso 1 1 calc R . . . .
C1 C 0.3888(10) 0.5583(4) 0.64676(17) 0.0300(14) Uani 1 1 d . . . . .
C31 C 0.8484(10) 0.7401(4) 0.78356(17) 0.0324(14) Uani 1 1 d . . . . .
C7 C 0.1400(10) 0.8173(4) 0.56260(16) 0.0297(14) Uani 1 1 d . . . . .
C4 C 0.2503(10) 0.6551(4) 0.59341(15) 0.0271(14) Uani 1 1 d . . . . .
C15 C 0.4889(11) 0.4032(4) 0.77580(17) 0.0330(15) Uani 1 1 d . . . . .
O6 O 0.2791(9) 0.7624(3) 0.95480(15) 0.0742(16) Uani 1 1 d . . . . .
C34 C 0.9420(10) 0.8098(3) 0.80895(17) 0.0316(13) Uani 1 1 d . . . . .
C5 C 0.3986(9) 0.6924(4) 0.56778(15) 0.0293(14) Uani 1 1 d . . . . .
H5 H 0.536192 0.663919 0.560544 0.035 Uiso 1 1 calc R . . . .
C33 C 0.8606(11) 0.6469(4) 0.72977(18) 0.0415(17) Uani 1 1 d . . . . .
H33 H 0.934437 0.630473 0.707227 0.050 Uiso 1 1 calc R . . . .
C6 C 0.3480(10) 0.7743(4) 0.55174(15) 0.0292(14) Uani 1 1 d . . . . .
C29 C 0.5644(12) 0.6300(4) 0.77302(17) 0.0394(16) Uani 1 1 d . . . . .
H29 H 0.430030 0.600910 0.781320 0.047 Uiso 1 1 calc R . . . .
C21 C 0.2075(11) 0.5964(4) 0.88046(18) 0.0379(16) Uani 1 1 d . . . . .
C32 C 0.9568(12) 0.7147(4) 0.75027(17) 0.0399(15) Uani 1 1 d . . . . .
H32 H 1.092490 0.742442 0.741641 0.048 Uiso 1 1 calc R . . . .
C8 C -0.0029(10) 0.7799(4) 0.59051(16) 0.0397(15) Uani 1 1 d . . . . .
H8 H -0.135587 0.809419 0.599164 0.048 Uiso 1 1 calc R . . . .
C2 C 0.2897(11) 0.5629(4) 0.60655(16) 0.0350(15) Uani 1 1 d . . . . .
H2A H 0.412528 0.539272 0.589844 0.042 Uiso 1 1 calc R . . . .
C9 C 0.0472(11) 0.7010(4) 0.60548(16) 0.0388(15) Uani 1 1 d . . . . .
H9 H -0.052953 0.677268 0.623702 0.047 Uiso 1 1 calc R . . . .
C20 C 0.4105(11) 0.5475(4) 0.88736(17) 0.0368(15) Uani 1 1 d . . . . .
C10 C 0.4938(10) 0.8090(4) 0.52308(15) 0.0370(15) Uani 1 1 d . . . . .
H10 H 0.634126 0.781705 0.516310 0.044 Uiso 1 1 calc R . . . .
C12 C 0.2184(11) 0.9260(4) 0.51560(18) 0.0385(16) Uani 1 1 d . . . . .
C11 C 0.4286(12) 0.8826(4) 0.50541(17) 0.0457(17) Uani 1 1 d . . . . .
H11 H 0.524087 0.904819 0.486213 0.055 Uiso 1 1 calc R . . . .
C23 C 0.1033(9) 0.4978(5) 0.83008(16) 0.0469(15) Uani 1 1 d . . . . .
H23 H -0.002187 0.480914 0.811149 0.056 Uiso 1 1 calc R . . . .
C19 C 0.4551(11) 0.4735(3) 0.86490(16) 0.0373(15) Uani 1 1 d . . . . .
H19 H 0.589195 0.440759 0.869956 0.045 Uiso 1 1 calc R . . . .
C13 C 0.0792(10) 0.8954(3) 0.54387(17) 0.0361(15) Uani 1 1 d . . . . .
H13 H -0.056085 0.925302 0.551118 0.043 Uiso 1 1 calc R . . . .
C22 C 0.0553(12) 0.5694(4) 0.85111(18) 0.0507(18) Uani 1 1 d . . . . .
H22 H -0.080878 0.600850 0.845905 0.061 Uiso 1 1 calc R . . . .
C16 C 0.3561(11) 0.3720(4) 0.81118(17) 0.0384(16) Uani 1 1 d . . . . .
H16 H 0.202751 0.349088 0.802925 0.046 Uiso 1 1 calc R . . . .
C30 C 0.6468(10) 0.6971(4) 0.79443(18) 0.0392(15) Uani 1 1 d . . . . .
H30 H 0.566216 0.713630 0.816351 0.047 Uiso 1 1 calc R . . . .
O8S O 0.4605(11) 0.8605(4) 0.87733(18) 0.0943(19) Uani 1 1 d . . . . .
H H 0.569465 0.840213 0.863251 0.141 Uiso 1 1 d G . . . .
HA H 0.412887 0.817986 0.890363 0.141 Uiso 1 1 d G . . . .
C25 C 0.5143(12) 0.6450(4) 0.93845(19) 0.0560(19) Uani 1 1 d . . . . .
H25 H 0.617972 0.661915 0.957632 0.067 Uiso 1 1 calc R . . . .
C26 C 0.3084(12) 0.6920(4) 0.9315(2) 0.0493(18) Uani 1 1 d . . . . .
C18 C 0.3091(11) 0.4493(4) 0.83656(18) 0.0378(16) Uani 1 1 d . . . . .
C24 C 0.5631(13) 0.5745(4) 0.91722(18) 0.0522(18) Uani 1 1 d . . . . .
H24 H 0.699627 0.543207 0.922333 0.063 Uiso 1 1 calc R . . . .
C27 C 0.1588(12) 0.6702(4) 0.90288(18) 0.0470(18) Uani 1 1 d . . . . .
H27 H 0.025201 0.703285 0.897939 0.056 Uiso 1 1 calc R . . . .
C17 C 0.4925(14) 0.2999(4) 0.83055(17) 0.060(2) Uani 1 1 d . . . . .
H17A H 0.509398 0.252755 0.813192 0.090 Uiso 1 1 calc GR . . . .
H17B H 0.407435 0.281301 0.852762 0.090 Uiso 1 1 calc GR . . . .
H17C H 0.646464 0.320164 0.837913 0.090 Uiso 1 1 calc GR . . . .
C3 C 0.0714(10) 0.5089(4) 0.60020(15) 0.0495(16) Uani 1 1 d . . . . .
H3C H 0.100394 0.451665 0.609098 0.074 Uiso 1 1 calc GR . . . .
H3D H 0.034598 0.507485 0.573500 0.074 Uiso 1 1 calc GR . . . .
H3E H -0.059516 0.533072 0.613962 0.074 Uiso 1 1 calc GR . . . .
C28 C 0.0662(15) 0.8096(4) 0.9514(2) 0.076(2) Uani 1 1 d . . . . .
H28A H 0.046322 0.827850 0.925501 0.115 Uiso 1 1 calc GR . . . .
H28B H 0.072996 0.858856 0.967773 0.115 Uiso 1 1 calc GR . . . .
H28C H -0.065210 0.774137 0.958717 0.115 Uiso 1 1 calc GR . . . .
C14 C -0.0346(14) 1.0432(4) 0.5017(2) 0.070(2) Uani 1 1 d . . . . .
H14A H -0.044010 1.092150 0.485211 0.105 Uiso 1 1 calc GR . . . .
H14B H -0.038451 1.061691 0.527770 0.105 Uiso 1 1 calc GR . . . .
H14C H -0.166480 1.005881 0.496854 0.105 Uiso 1 1 calc GR . . . .


_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
Zn01 O2 2.037(4) . ?
Zn01 O1 2.383(4) . ?
Zn01 O4 1.962(4) . ?
Zn01 N1 2.046(5) . ?
Zn01 N3 2.066(5) 3_746 ?
Zn01 C1 2.543(6) . ?
O2 C1 1.285(6) . ?
O1 C1 1.230(6) . ?
O4 C15 1.270(7) . ?
O7 C34 1.231(6) . ?
N2 H2 0.8600 . ?
N2 N3 1.415(6) . ?
N2 C34 1.318(7) . ?
N1 C33 1.328(7) . ?
N1 C29 1.336(7) . ?
O5 C15 1.233(7) . ?
O3 C12 1.376(7) . ?
O3 C14 1.398(8) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
C1 C2 1.520(8) . ?
C31 C34 1.501(8) . ?
C31 C32 1.377(7) . ?
C31 C30 1.374(8) . ?
C7 C6 1.404(8) . ?
C7 C8 1.396(7) . ?
C7 C13 1.428(7) . ?
C4 C5 1.360(7) . ?
C4 C2 1.527(8) . ?
C4 C9 1.416(7) . ?
C15 C16 1.530(8) . ?
O6 C26 1.381(8) . ?
O6 C28 1.414(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.425(8) . ?
C33 H33 0.9300 . ?
C33 C32 1.390(8) . ?
C6 C10 1.408(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.371(8) . ?
C21 C20 1.397(8) . ?
C21 C22 1.406(8) . ?
C21 C27 1.422(8) . ?
C32 H32 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.369(7) . ?
C2 H2A 0.9800 . ?
C2 C3 1.509(8) . ?
C9 H9 0.9300 . ?
C20 C19 1.422(7) . ?
C20 C24 1.420(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.355(8) . ?
C12 C11 1.412(9) . ?
C12 C13 1.353(8) . ?
C11 H11 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.366(9) . ?
C23 C18 1.404(8) . ?
C19 H19 0.9300 . ?
C19 C18 1.345(8) . ?
C13 H13 0.9300 . ?
C22 H22 0.9300 . ?
C16 H16 0.9800 . ?
C16 C18 1.523(8) . ?
C16 C17 1.523(8) . ?
C30 H30 0.9300 . ?
O8S H 0.8500 . ?
O8S HA 0.8497 . ?
C25 H25 0.9300 . ?
C25 C26 1.395(9) . ?
C25 C24 1.356(8) . ?
C26 C27 1.355(9) . ?
C24 H24 0.9300 . ?
C27 H27 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C3 H3C 0.9600 . ?
C3 H3D 0.9600 . ?
C3 H3E 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?

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
O2 Zn01 O1 58.42(14) . . ?
O2 Zn01 N1 119.01(17) . . ?
O2 Zn01 N3 110.69(17) . 3_746 ?
O2 Zn01 C1 30.10(15) . . ?
O1 Zn01 C1 28.69(15) . . ?
O4 Zn01 O2 98.85(17) . . ?
O4 Zn01 O1 157.10(15) . . ?
O4 Zn01 N1 101.23(18) . . ?
O4 Zn01 N3 113.45(18) . 3_746 ?
O4 Zn01 C1 128.86(19) . . ?
N1 Zn01 O1 89.17(17) . . ?
N1 Zn01 N3 112.4(2) . 3_746 ?
N1 Zn01 C1 108.15(19) . . ?
N3 Zn01 O1 80.30(16) 3_746 . ?
N3 Zn01 C1 92.81(18) 3_746 . ?
C1 O2 Zn01 97.3(3) . . ?
C1 O1 Zn01 82.9(4) . . ?
C15 O4 Zn01 117.5(4) . . ?
N3 N2 H2 119.2 . . ?
C34 N2 H2 119.2 . . ?
C34 N2 N3 121.5(5) . . ?
C33 N1 Zn01 121.7(4) . . ?
C33 N1 C29 117.2(5) . . ?
C29 N1 Zn01 121.1(4) . . ?
C12 O3 C14 117.3(5) . . ?
Zn01 N3 H3A 107.9 3_756 . ?
Zn01 N3 H3B 107.9 3_756 . ?
N2 N3 Zn01 117.4(3) . 3_756 ?
N2 N3 H3A 107.9 . . ?
N2 N3 H3B 107.9 . . ?
H3A N3 H3B 107.2 . . ?
O2 C1 Zn01 52.6(3) . . ?
O2 C1 C2 119.8(5) . . ?
O1 C1 Zn01 68.5(3) . . ?
O1 C1 O2 120.0(6) . . ?
O1 C1 C2 120.0(6) . . ?
C2 C1 Zn01 162.8(4) . . ?
C32 C31 C34 123.8(5) . . ?
C30 C31 C34 118.7(6) . . ?
C30 C31 C32 117.5(6) . . ?
C6 C7 C13 118.9(5) . . ?
C8 C7 C6 118.3(5) . . ?
C8 C7 C13 122.8(5) . . ?
C5 C4 C2 121.0(5) . . ?
C5 C4 C9 118.6(5) . . ?
C9 C4 C2 120.2(5) . . ?
O4 C15 C16 117.2(5) . . ?
O5 C15 O4 123.9(6) . . ?
O5 C15 C16 118.9(6) . . ?
C26 O6 C28 117.8(6) . . ?
O7 C34 N2 123.1(5) . . ?
O7 C34 C31 120.0(5) . . ?
N2 C34 C31 116.8(5) . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.5(5) . . ?
C6 C5 H5 119.3 . . ?
N1 C33 H33 118.4 . . ?
N1 C33 C32 123.2(6) . . ?
C32 C33 H33 118.4 . . ?
C7 C6 C5 119.2(5) . . ?
C7 C6 C10 119.9(5) . . ?
C10 C6 C5 120.7(5) . . ?
N1 C29 H29 118.6 . . ?
N1 C29 C30 122.9(6) . . ?
C30 C29 H29 118.6 . . ?
C20 C21 C22 117.6(6) . . ?
C20 C21 C27 120.3(6) . . ?
C22 C21 C27 122.0(6) . . ?
C31 C32 C33 119.0(6) . . ?
C31 C32 H32 120.5 . . ?
C33 C32 H32 120.5 . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.7(6) . . ?
C9 C8 H8 119.1 . . ?
C1 C2 C4 112.3(5) . . ?
C1 C2 H2A 106.1 . . ?
C4 C2 H2A 106.1 . . ?
C3 C2 C1 114.2(5) . . ?
C3 C2 C4 111.3(5) . . ?
C3 C2 H2A 106.1 . . ?
C4 C9 H9 119.8 . . ?
C8 C9 C4 120.5(5) . . ?
C8 C9 H9 119.8 . . ?
C21 C20 C19 119.5(6) . . ?
C21 C20 C24 117.6(6) . . ?
C24 C20 C19 122.9(6) . . ?
C6 C10 H10 120.2 . . ?
C11 C10 C6 119.6(6) . . ?
C11 C10 H10 120.2 . . ?
O3 C12 C11 114.0(6) . . ?
C13 C12 O3 125.8(6) . . ?
C13 C12 C11 120.2(6) . . ?
C10 C11 C12 121.3(6) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C18 121.1(6) . . ?
C18 C23 H23 119.4 . . ?
C20 C19 H19 119.0 . . ?
C18 C19 C20 122.0(6) . . ?
C18 C19 H19 119.0 . . ?
C7 C13 H13 120.0 . . ?
C12 C13 C7 120.0(5) . . ?
C12 C13 H13 120.0 . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.4(6) . . ?
C23 C22 H22 119.3 . . ?
C15 C16 H16 107.9 . . ?
C18 C16 C15 107.9(5) . . ?
C18 C16 H16 107.9 . . ?
C17 C16 C15 110.5(5) . . ?
C17 C16 H16 107.9 . . ?
C17 C16 C18 114.4(5) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 C31 120.1(6) . . ?
C29 C30 H30 119.9 . . ?
H O8S HA 104.5 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 119.9(6) . . ?
O6 C26 C25 114.5(6) . . ?
C27 C26 O6 124.4(7) . . ?
C27 C26 C25 121.1(6) . . ?
C23 C18 C16 118.5(6) . . ?
C19 C18 C23 118.3(6) . . ?
C19 C18 C16 123.2(6) . . ?
C20 C24 H24 119.2 . . ?
C25 C24 C20 121.5(6) . . ?
C25 C24 H24 119.2 . . ?
C21 C27 H27 120.2 . . ?
C26 C27 C21 119.5(6) . . ?
C26 C27 H27 120.2 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C2 C3 H3C 109.5 . . ?
C2 C3 H3D 109.5 . . ?
C2 C3 H3E 109.5 . . ?
H3C C3 H3D 109.5 . . ?
H3C C3 H3E 109.5 . . ?
H3D C3 H3E 109.5 . . ?
O6 C28 H28A 109.5 . . ?
O6 C28 H28B 109.5 . . ?
O6 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O3 C14 H14A 109.5 . . ?
O3 C14 H14B 109.5 . . ?
O3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?


_olex2_exptl_crystal_mounting_method 
'The crystal were mounted in glass pipe with a glufiber in paratone oil.'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_IZDIC1
_database_code_depnum_ccdc_archive 'CCDC 2116241'
loop_
_audit_author_name
_audit_author_address
'PROTAP BISWAS'
;IACS
India
;
_audit_update_record             
;
2022-02-15 deposited with the CCDC.	2022-08-31 downloaded from the CCDC.
;
_audit_creation_date             2021-07-10
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H27 Cl4 N5 O5 Zn'
_chemical_formula_sum            'C34 H27 Cl4 N5 O5 Zn'
_chemical_formula_weight         792.77
_chemical_absolute_configuration unk
_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'
Cl Cl 0.1484 0.1585 '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           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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'

_cell_length_a                   9.945(16)
_cell_length_b                   9.340(15)
_cell_length_c                   36.37(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3378(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7987
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.76
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.803
_shelx_estimated_absorpt_T_min   0.728
_exptl_absorpt_coefficient_mu    1.094
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1182 before and 0.0547 after correction. The Ratio of minimum to maximum transmission is 0.8867. The λ/2 correction factor is Not present.'
_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    1.559
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            42885
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.284
_diffrn_reflns_theta_min         2.240
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_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         0.955
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.981
_reflns_number_gt                5965
_reflns_number_total             7516
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         7516
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0531
_refine_ls_restrained_S_all      1.038
_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)+(0.0693P)²+2.9025P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1383
_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
2.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C2(H2A,H2B), C16(H16A,H16B)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C19(H19), N2(H2), C13(H13), C7(H7), C22(H22), C25(H25),
 C31(H31), C32(H32), C33(H33), C34(H34), C20(H20), C6(H6), C4(H4A), C21(H21),
 C27(H27), C5(H5), C26(H26)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 0.78258(9) 0.04371(8) 0.49134(2) 0.0457(2) Uani 1 1 d . . . . .
Cl4 Cl 0.80880(19) 0.05005(19) 0.26972(5) 0.0436(4) Uani 1 1 d . . . . .
Cl2 Cl 0.75870(19) 0.0513(2) 0.72979(5) 0.0436(4) Uani 1 1 d . . . . .
Cl1 Cl 0.4993(2) -0.20885(19) 0.61667(6) 0.0513(5) Uani 1 1 d . . . . .
Cl3 Cl 0.5533(2) -0.20988(19) 0.38355(6) 0.0563(5) Uani 1 1 d . . . . .
O3 O 0.7557(7) 0.0539(6) 0.43052(15) 0.0543(15) Uani 1 1 d . . . . .
O1 O 0.8168(6) 0.2962(5) 0.48174(19) 0.0617(16) Uani 1 1 d . . . . .
O4 O 0.7012(6) 0.0316(6) 0.57099(15) 0.0532(15) Uani 1 1 d . . . . .
O5 O 0.8832(6) 0.0778(6) 0.53886(14) 0.0506(14) Uani 1 1 d . . . . .
O2 O 0.9513(7) 0.0530(6) 0.45671(15) 0.0606(15) Uani 1 1 d . . . . .
N4 N 0.7366(7) 0.0091(6) 0.35095(19) 0.0375(14) Uani 1 1 d . . . . .
N3 N 0.6856(7) 0.0074(6) 0.64861(19) 0.0373(14) Uani 1 1 d . . . . .
C23 C 0.6654(7) -0.0714(6) 0.32540(19) 0.0320(14) Uani 1 1 d . . . . .
N1 N 0.6031(7) 0.1485(6) 0.50567(19) 0.0496(17) Uani 1 1 d . . . . .
H1A H 0.543813 0.137178 0.487585 0.060 Uiso 1 1 calc R . . . .
H1B H 0.569335 0.107607 0.525748 0.060 Uiso 1 1 calc R . . . .
C10 C 0.6356(7) -0.0626(7) 0.71253(18) 0.0330(14) Uani 1 1 d . . . . .
C11 C 0.5652(7) -0.1424(7) 0.7375(2) 0.0396(16) Uani 1 1 d . . . . .
H11 H 0.580010 -0.130115 0.762565 0.048 Uiso 1 1 calc R . . . .
C2 C 0.8876(7) 0.1344(8) 0.60329(19) 0.0394(16) Uani 1 1 d . . . . .
H2A H 0.922602 0.054341 0.617309 0.047 Uiso 1 1 calc R . . . .
H2B H 0.963169 0.193439 0.595886 0.047 Uiso 1 1 calc R . . . .
N5 N 0.7459(7) 0.8205(6) 0.4956(2) 0.0502(17) Uani 1 1 d . . . . .
C18 C 0.7502(7) 0.1605(7) 0.34937(19) 0.0320(14) Uani 1 1 d . . . . .
C8 C 0.6988(7) 0.1591(7) 0.64958(19) 0.0333(14) Uani 1 1 d . . . . .
C9 C 0.6157(7) -0.0727(6) 0.67473(18) 0.0315(14) Uani 1 1 d . . . . .
C12 C 0.4732(8) -0.2398(8) 0.7255(2) 0.0455(17) Uani 1 1 d . . . . .
H12 H 0.423224 -0.292094 0.742450 0.055 Uiso 1 1 calc R . . . .
C14 C 0.5239(7) -0.1784(6) 0.66326(19) 0.0330(14) Uani 1 1 d . . . . .
C19 C 0.6681(8) 0.2440(8) 0.32770(19) 0.0396(16) Uani 1 1 d . . . . .
H19 H 0.600555 0.201363 0.313819 0.048 Uiso 1 1 calc R . . . .
C24 C 0.5748(7) -0.1794(7) 0.3365(2) 0.0398(16) Uani 1 1 d . . . . .
C28 C 0.6854(7) -0.0625(7) 0.2875(2) 0.0356(15) Uani 1 1 d . . . . .
C3 C 0.7958(7) 0.2212(7) 0.62743(18) 0.0363(15) Uani 1 1 d . . . . .
N2 N 0.6207(7) 0.2993(6) 0.5125(2) 0.0540(17) Uani 1 1 d . . . . .
H2 H 0.565771 0.346459 0.526170 0.065 Uiso 1 1 calc R . . . .
C13 C 0.4539(7) -0.2613(8) 0.6883(2) 0.0427(17) Uani 1 1 d . . . . .
H13 H 0.394182 -0.331115 0.680204 0.051 Uiso 1 1 calc R . . . .
C1 C 0.8175(8) 0.0779(8) 0.5692(2) 0.0409(17) Uani 1 1 d . . . . .
C7 C 0.6167(7) 0.2439(7) 0.67105(19) 0.0380(15) Uani 1 1 d . . . . .
H7 H 0.550071 0.201000 0.685200 0.046 Uiso 1 1 calc R . . . .
C17 C 0.8507(7) 0.2219(7) 0.37095(17) 0.0354(15) Uani 1 1 d . . . . .
C22 C 0.8644(8) 0.3696(8) 0.3696(2) 0.0479(19) Uani 1 1 d . . . . .
H22 H 0.929246 0.413611 0.384155 0.057 Uiso 1 1 calc R . . . .
C15 C 0.8787(9) 0.0751(8) 0.4293(2) 0.0461(18) Uani 1 1 d . . . . .
C25 C 0.5060(8) -0.2621(7) 0.3118(2) 0.0448(18) Uani 1 1 d . . . . .
H25 H 0.448157 -0.332651 0.320480 0.054 Uiso 1 1 calc R . . . .
C31 C 0.7749(13) 0.5915(9) 0.4671(3) 0.079(3) Uani 1 1 d . . . . .
H31 H 0.802325 0.539709 0.446622 0.095 Uiso 1 1 calc R . . . .
C32 C 0.7816(12) 0.7399(10) 0.4668(3) 0.074(3) Uani 1 1 d . . . . .
H32 H 0.812232 0.785312 0.445656 0.089 Uiso 1 1 calc R . . . .
C33 C 0.6990(13) 0.7524(10) 0.5242(3) 0.083(4) Uani 1 1 d . . . . .
H33 H 0.672575 0.806322 0.544412 0.100 Uiso 1 1 calc R . . . .
C34 C 0.6860(12) 0.6033(10) 0.5263(3) 0.080(4) Uani 1 1 d . . . . .
H34 H 0.649124 0.560414 0.547089 0.096 Uiso 1 1 calc R . . . .
C20 C 0.6856(8) 0.3911(8) 0.3265(2) 0.0471(19) Uani 1 1 d . . . . .
H20 H 0.630733 0.447307 0.311618 0.057 Uiso 1 1 calc R . . . .
C29 C 0.7262(8) 0.3625(7) 0.4966(2) 0.0439(17) Uani 1 1 d . . . . .
C6 C 0.6309(8) 0.3893(8) 0.6721(2) 0.0474(18) Uani 1 1 d . . . . .
H6 H 0.576661 0.444324 0.687358 0.057 Uiso 1 1 calc R . . . .
C4 C 0.8073(8) 0.3719(8) 0.6284(2) 0.0490(19) Uani 1 1 d . . . . .
H4A H 0.871803 0.416431 0.613888 0.059 Uiso 1 1 calc R . . . .
C21 C 0.7845(9) 0.4526(8) 0.3473(3) 0.052(2) Uani 1 1 d . . . . .
H21 H 0.797754 0.551128 0.346368 0.063 Uiso 1 1 calc R . . . .
C30 C 0.7285(8) 0.5220(7) 0.4973(2) 0.0455(18) Uani 1 1 d . . . . .
C27 C 0.6140(8) -0.1426(8) 0.2624(2) 0.0438(17) Uani 1 1 d . . . . .
H27 H 0.627891 -0.129669 0.237301 0.053 Uiso 1 1 calc R . . . .
C5 C 0.7267(10) 0.4535(8) 0.6501(3) 0.056(2) Uani 1 1 d . . . . .
H5 H 0.736024 0.552595 0.650061 0.067 Uiso 1 1 calc R . . . .
C16 C 0.9442(8) 0.1317(9) 0.39485(19) 0.0455(18) Uani 1 1 d . . . . .
H16A H 0.976777 0.051427 0.380451 0.055 Uiso 1 1 calc R . . . .
H16B H 1.021423 0.189309 0.401710 0.055 Uiso 1 1 calc R . . . .
C26 C 0.5199(8) -0.2440(8) 0.2749(2) 0.0492(19) Uani 1 1 d . . . . .
H26 H 0.468637 -0.297023 0.258384 0.059 Uiso 1 1 calc R . . . .
H4 H 0.703(6) -0.020(7) 0.3711(19) 0.019(17) Uiso 1 1 d . . . . .
H3 H 0.680(7) -0.014(7) 0.630(2) 0.017(18) Uiso 1 1 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 O3 2.230(7) . ?
Zn1 O1 2.408(6) . ?
Zn1 O5 2.022(6) . ?
Zn1 O2 2.100(7) . ?
Zn1 N1 2.101(7) . ?
Zn1 N5 2.122(7) 1_545 ?
Zn1 C15 2.466(9) . ?
Cl4 C28 1.741(7) . ?
Cl2 C10 1.739(7) . ?
Cl1 C14 1.735(8) . ?
Cl3 C24 1.749(8) . ?
O3 C15 1.240(11) . ?
O1 C29 1.221(9) . ?
O4 C1 1.237(9) . ?
O5 C1 1.281(9) . ?
O2 C15 1.247(10) . ?
N4 C23 1.389(9) . ?
N4 C18 1.422(8) . ?
N4 H4 0.85(7) . ?
N3 C8 1.423(9) . ?
N3 C9 1.394(9) . ?
N3 H3 0.72(7) . ?
C23 C24 1.411(9) . ?
C23 C28 1.394(10) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 N2 1.441(9) . ?
C10 C11 1.368(10) . ?
C10 C9 1.392(10) . ?
C11 H11 0.9300 . ?
C11 C12 1.362(11) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.504(10) . ?
C2 C1 1.518(10) . ?
N5 C32 1.337(11) . ?
N5 C33 1.305(12) . ?
C18 C19 1.376(10) . ?
C18 C17 1.395(10) . ?
C8 C3 1.384(10) . ?
C8 C7 1.380(10) . ?
C9 C14 1.408(9) . ?
C12 H12 0.9300 . ?
C12 C13 1.380(12) . ?
C14 C13 1.385(10) . ?
C19 H19 0.9300 . ?
C19 C20 1.386(11) . ?
C24 C25 1.367(11) . ?
C28 C27 1.379(10) . ?
C3 C4 1.413(11) . ?
N2 H2 0.8600 . ?
N2 C29 1.335(11) . ?
C13 H13 0.9300 . ?
C7 H7 0.9300 . ?
C7 C6 1.365(11) . ?
C17 C22 1.387(10) . ?
C17 C16 1.526(10) . ?
C22 H22 0.9300 . ?
C22 C21 1.375(12) . ?
C15 C16 1.509(11) . ?
C25 H25 0.9300 . ?
C25 C26 1.360(12) . ?
C31 H31 0.9300 . ?
C31 C32 1.387(13) . ?
C31 C30 1.355(13) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C33 C34 1.401(14) . ?
C34 H34 0.9300 . ?
C34 C30 1.368(12) . ?
C20 H20 0.9300 . ?
C20 C21 1.368(13) . ?
C29 C30 1.490(10) . ?
C6 H6 0.9300 . ?
C6 C5 1.382(13) . ?
C4 H4A 0.9300 . ?
C4 C5 1.356(13) . ?
C21 H21 0.9300 . ?
C27 H27 0.9300 . ?
C27 C26 1.407(11) . ?
C5 H5 0.9300 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C26 H26 0.9300 . ?

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
O3 Zn1 O1 80.3(2) . . ?
O3 Zn1 C15 30.1(3) . . ?
O1 Zn1 C15 72.3(2) . . ?
O5 Zn1 O3 154.2(2) . . ?
O5 Zn1 O1 84.2(2) . . ?
O5 Zn1 O2 96.3(2) . . ?
O5 Zn1 N1 97.8(3) . . ?
O5 Zn1 N5 100.2(3) . 1_545 ?
O5 Zn1 C15 124.8(3) . . ?
O2 Zn1 O3 59.9(2) . . ?
O2 Zn1 O1 76.1(2) . . ?
O2 Zn1 N1 143.9(3) . . ?
O2 Zn1 N5 102.8(2) . 1_545 ?
O2 Zn1 C15 30.4(2) . . ?
N1 Zn1 O3 97.1(3) . . ?
N1 Zn1 O1 72.5(2) . . ?
N1 Zn1 N5 107.1(3) . 1_545 ?
N1 Zn1 C15 120.0(3) . . ?
N5 Zn1 O3 95.4(2) 1_545 . ?
N5 Zn1 O1 175.5(3) 1_545 . ?
N5 Zn1 C15 104.5(3) 1_545 . ?
C15 O3 Zn1 85.6(5) . . ?
C29 O1 Zn1 109.1(5) . . ?
C1 O5 Zn1 118.9(5) . . ?
C15 O2 Zn1 91.3(5) . . ?
C23 N4 C18 124.0(6) . . ?
C23 N4 H4 102(4) . . ?
C18 N4 H4 113(4) . . ?
C8 N3 H3 108(6) . . ?
C9 N3 C8 124.3(6) . . ?
C9 N3 H3 118(6) . . ?
N4 C23 C24 121.4(7) . . ?
N4 C23 C28 123.8(6) . . ?
C28 C23 C24 114.5(6) . . ?
Zn1 N1 H1A 108.9 . . ?
Zn1 N1 H1B 108.9 . . ?
H1A N1 H1B 107.7 . . ?
N2 N1 Zn1 113.3(5) . . ?
N2 N1 H1A 108.9 . . ?
N2 N1 H1B 108.9 . . ?
C11 C10 Cl2 117.0(5) . . ?
C11 C10 C9 123.1(6) . . ?
C9 C10 Cl2 119.9(5) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.7(7) . . ?
C12 C11 H11 120.2 . . ?
H2A C2 H2B 107.8 . . ?
C3 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
C3 C2 C1 112.7(6) . . ?
C1 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
C32 N5 Zn1 116.8(6) . 1_565 ?
C33 N5 Zn1 126.8(6) . 1_565 ?
C33 N5 C32 116.3(7) . . ?
C19 C18 N4 122.0(7) . . ?
C19 C18 C17 120.9(6) . . ?
C17 C18 N4 117.0(6) . . ?
C3 C8 N3 117.9(6) . . ?
C7 C8 N3 122.1(6) . . ?
C7 C8 C3 120.1(7) . . ?
N3 C9 C14 119.8(6) . . ?
C10 C9 N3 124.4(6) . . ?
C10 C9 C14 115.6(6) . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.3(7) . . ?
C13 C12 H12 119.8 . . ?
C9 C14 Cl1 119.7(5) . . ?
C13 C14 Cl1 118.8(5) . . ?
C13 C14 C9 121.5(7) . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.4(7) . . ?
C20 C19 H19 119.8 . . ?
C23 C24 Cl3 118.2(6) . . ?
C25 C24 Cl3 119.3(6) . . ?
C25 C24 C23 122.5(7) . . ?
C23 C28 Cl4 120.2(5) . . ?
C27 C28 Cl4 116.4(6) . . ?
C27 C28 C23 123.4(7) . . ?
C8 C3 C2 122.5(6) . . ?
C8 C3 C4 117.3(7) . . ?
C4 C3 C2 120.2(7) . . ?
N1 N2 H2 121.5 . . ?
C29 N2 N1 116.9(7) . . ?
C29 N2 H2 121.5 . . ?
C12 C13 C14 119.6(7) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
O4 C1 O5 121.5(7) . . ?
O4 C1 C2 120.5(6) . . ?
O5 C1 C2 118.0(7) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 C8 121.7(7) . . ?
C6 C7 H7 119.2 . . ?
C18 C17 C16 122.0(6) . . ?
C22 C17 C18 117.3(7) . . ?
C22 C17 C16 120.6(7) . . ?
C17 C22 H22 119.2 . . ?
C21 C22 C17 121.7(7) . . ?
C21 C22 H22 119.2 . . ?
O3 C15 Zn1 64.4(4) . . ?
O3 C15 O2 121.2(8) . . ?
O3 C15 C16 120.7(7) . . ?
O2 C15 Zn1 58.4(4) . . ?
O2 C15 C16 118.1(8) . . ?
C16 C15 Zn1 165.7(6) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 C24 121.8(7) . . ?
C26 C25 H25 119.1 . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.1(9) . . ?
N5 C32 C31 122.9(9) . . ?
N5 C32 H32 118.5 . . ?
C31 C32 H32 118.5 . . ?
N5 C33 H33 117.9 . . ?
N5 C33 C34 124.2(9) . . ?
C34 C33 H33 117.9 . . ?
C33 C34 H34 120.7 . . ?
C30 C34 C33 118.7(9) . . ?
C30 C34 H34 120.7 . . ?
C19 C20 H20 120.4 . . ?
C21 C20 C19 119.2(7) . . ?
C21 C20 H20 120.4 . . ?
O1 C29 N2 123.2(7) . . ?
O1 C29 C30 120.2(7) . . ?
N2 C29 C30 116.6(7) . . ?
C7 C6 H6 120.4 . . ?
C7 C6 C5 119.2(7) . . ?
C5 C6 H6 120.4 . . ?
C3 C4 H4A 119.1 . . ?
C5 C4 C3 121.8(8) . . ?
C5 C4 H4A 119.1 . . ?
C22 C21 H21 119.8 . . ?
C20 C21 C22 120.3(7) . . ?
C20 C21 H21 119.8 . . ?
C31 C30 C34 117.7(7) . . ?
C31 C30 C29 118.2(7) . . ?
C34 C30 C29 124.2(8) . . ?
C28 C27 H27 120.2 . . ?
C28 C27 C26 119.6(7) . . ?
C26 C27 H27 120.2 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 119.9(7) . . ?
C4 C5 H5 120.0 . . ?
C17 C16 H16A 108.8 . . ?
C17 C16 H16B 108.8 . . ?
C15 C16 C17 113.8(7) . . ?
C15 C16 H16A 108.8 . . ?
C15 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
C25 C26 C27 118.1(7) . . ?
C25 C26 H26 121.0 . . ?
C27 C26 H26 121.0 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_IZMEF
_database_code_depnum_ccdc_archive 'CCDC 2116238'
loop_
_audit_author_name
_audit_author_address
'PROTAP BISWAS'
;IACS
India
;
_audit_update_record             
;
2022-02-15 deposited with the CCDC.	2022-08-31 downloaded from the CCDC.
;
_audit_creation_date             2021-10-17
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C53 H50 N6 O7 Zn2, 0.5(O)'
_chemical_formula_sum            'C53 H50 N6 O7.50 Zn2'
_chemical_formula_weight         1021.73
_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                   12.3515(9)
_cell_length_b                   20.4246(15)
_cell_length_c                   19.0171(14)
_cell_angle_alpha                90
_cell_angle_beta                 97.138(2)
_cell_angle_gamma                90
_cell_volume                     4760.3(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9851
_cell_measurement_temperature    109(2)
_cell_measurement_theta_max      28.80
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.069
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1211 before and 0.0793 after correction. The Ratio of minimum to maximum transmission is 0.7257. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_av_unetI/netI     0.0627
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            55019
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.995
_diffrn_reflns_theta_min         2.268
_diffrn_ambient_temperature      108.68
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.984
_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_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9663
_reflns_number_total             12443
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.953
_refine_diff_density_min         -0.926
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     692
_refine_ls_number_reflns         12443
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0571
_refine_ls_restrained_S_all      1.095
_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)+12.0419P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1291
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C52B) = Uanis(C53B)
Uanis(C51A) = Uanis(C46A)
3. Others
 Sof(H6B)=Sof(C47B)=Sof(C50B)=Sof(H50B)=Sof(C46B)=Sof(C48B)=Sof(C51B)=
 Sof(H51B)=Sof(C49B)=Sof(H49B)=Sof(C53B)=Sof(H53D)=Sof(H53E)=Sof(H53F)=
 Sof(C52B)=Sof(H52D)=Sof(H52E)=Sof(H52F)=1-FVAR(1)
 Sof(H6A)=Sof(C51A)=Sof(H51A)=Sof(C48A)=Sof(C53A)=Sof(H53A)=Sof(H53B)=
 Sof(H53C)=Sof(C52A)=Sof(H52A)=Sof(H52B)=Sof(H52C)=Sof(C50A)=Sof(H50A)=
 Sof(C47A)=Sof(C49A)=Sof(H49A)=Sof(C46A)=FVAR(1)
 Fixed Sof: O8S(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 N5(H5), N4(H4), N6(H6A), N6(H6B), C27(H27), C30(H30), C3(H3), C5(H5A),
 C4(H4A), C41(H41), C18(H18), C34(H34), C28(H28), C17(H17), C6(H6), C19(H19),
 C29(H29), C32(H32), C15(H15), C33(H33), C44(H44), C42(H42), C51A(H51A),
 C14(H14), C43(H43), C13(H13), C12(H12), C50A(H50A), C49A(H49A), C50B(H50B),
 C51B(H51B), C49B(H49B), C7(H7)
4.b Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C53A(H53A,H53B,H53C), C52A(H52A,H52B,H52C), C53B(H53D,H53E,H53F),
 C52B(H52D,H52E,H52F), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.82897(3) 0.71759(2) 0.33720(2) 0.02015(9) Uani 1 1 d . . . . .
Zn2 Zn 0.97767(3) 0.76780(2) 0.21499(2) 0.02355(9) Uani 1 1 d . . . . .
O7 O 0.98244(18) 0.68110(12) 0.35726(11) 0.0270(5) Uani 1 1 d . . . . .
O5 O 0.96270(18) 0.85056(11) 0.25936(11) 0.0245(5) Uani 1 1 d . . . . .
O1 O 0.75141(18) 0.73510(11) 0.42083(11) 0.0243(5) Uani 1 1 d . . . . .
O3 O 0.84592(19) 0.73908(12) 0.15598(13) 0.0306(5) Uani 1 1 d . . . . .
O6 O 0.8721(2) 0.81470(11) 0.34562(12) 0.0304(5) Uani 1 1 d . . . . .
O2 O 0.74387(19) 0.72880(13) 0.24328(12) 0.0314(5) Uani 1 1 d . . . . .
O4 O 1.0573(2) 0.69462(12) 0.25792(12) 0.0327(6) Uani 1 1 d . . . . .
N1 N 0.5635(2) 0.70996(13) 0.63413(14) 0.0238(6) Uani 1 1 d . . . . .
N2 N 0.7018(2) 0.62524(14) 0.41452(14) 0.0284(6) Uani 1 1 d . . . . .
N5 N 0.7850(2) 0.90112(14) 0.42620(15) 0.0284(6) Uani 1 1 d . . . . .
H5 H 0.781286 0.860873 0.409560 0.034 Uiso 1 1 calc R . . . .
N3 N 0.7592(2) 0.62556(14) 0.35464(14) 0.0292(6) Uani 1 1 d . . . . .
N4 N 1.0985(2) 0.61327(15) 0.46236(14) 0.0300(6) Uani 1 1 d . . . . .
H4 H 1.036377 0.632684 0.447217 0.036 Uiso 1 1 calc R . . . .
C1 C 0.7057(3) 0.68340(17) 0.44273(16) 0.0237(6) Uani 1 1 d . . . . .
C24 C 0.9126(2) 0.86003(16) 0.31314(16) 0.0218(6) Uani 1 1 d . . . . .
C9 C 1.0550(3) 0.66911(16) 0.31819(17) 0.0245(6) Uani 1 1 d . . . . .
C39 C 0.7536(3) 0.73279(15) 0.17885(16) 0.0234(6) Uani 1 1 d . . . . .
C25 C 0.9044(2) 0.92824(16) 0.33760(16) 0.0225(6) Uani 1 1 d . . . . .
C2 C 0.6560(3) 0.69096(16) 0.50980(16) 0.0231(6) Uani 1 1 d . . . . .
C26 C 0.8445(3) 0.94566(16) 0.39386(16) 0.0230(6) Uani 1 1 d . . . . .
N6 N 0.7514(3) 0.72671(16) 0.02366(16) 0.0471(9) Uani 1 1 d . . . . .
H6A H 0.807423 0.725739 0.057088 0.056 Uiso 0.510(7) 1 calc R . P A 1
H6B H 0.813908 0.739690 0.046668 0.056 Uiso 0.490(7) 1 calc R . P A 2
C31 C 0.7284(3) 0.91557(16) 0.48521(17) 0.0268(7) Uani 1 1 d . . . . .
C27 C 0.8452(3) 1.01204(17) 0.41364(18) 0.0299(7) Uani 1 1 d . . . . .
H27 H 0.805206 1.025322 0.450751 0.036 Uiso 1 1 calc R . . . .
C40 C 0.6540(3) 0.72929(16) 0.12735(16) 0.0247(6) Uani 1 1 d . . . . .
C30 C 0.9582(3) 0.97684(17) 0.3036(2) 0.0325(8) Uani 1 1 d . . . . .
H30 H 0.995632 0.965101 0.264688 0.039 Uiso 1 1 calc R . . . .
C3 C 0.6072(3) 0.63972(17) 0.54170(19) 0.0340(8) Uani 1 1 d . . . . .
H3 H 0.604941 0.597095 0.521570 0.041 Uiso 1 1 calc R . . . .
C5 C 0.6122(3) 0.75911(18) 0.60406(19) 0.0328(8) Uani 1 1 d . . . . .
H5A H 0.615057 0.800977 0.625970 0.039 Uiso 1 1 calc R . . . .
C10 C 1.1429(3) 0.62120(17) 0.34160(18) 0.0275(7) Uani 1 1 d . . . . .
C36 C 0.6158(3) 0.90882(16) 0.47978(18) 0.0280(7) Uani 1 1 d . . . . .
C16 C 1.1214(3) 0.60500(16) 0.53615(17) 0.0275(7) Uani 1 1 d . . . . .
C4 C 0.5621(3) 0.65161(17) 0.60309(19) 0.0346(8) Uani 1 1 d . . . . .
H4A H 0.528118 0.616279 0.624373 0.042 Uiso 1 1 calc R . . . .
C41 C 0.5543(3) 0.72804(17) 0.15481(19) 0.0307(7) Uani 1 1 d . . . . .
H41 H 0.553846 0.729919 0.204690 0.037 Uiso 1 1 calc R . . . .
C18 C 1.2450(3) 0.60540(18) 0.6438(2) 0.0366(8) Uani 1 1 d . . . . .
H18 H 1.317251 0.607885 0.667528 0.044 Uiso 1 1 calc R . . . .
C35 C 0.5634(3) 0.92142(17) 0.53987(19) 0.0309(8) Uani 1 1 d . . . . .
C34 C 0.6244(3) 0.94077(18) 0.60208(19) 0.0364(9) Uani 1 1 d . . . . .
H34 H 0.588661 0.949573 0.642524 0.044 Uiso 1 1 calc R . . . .
C21 C 1.0331(3) 0.59637(18) 0.57429(18) 0.0326(8) Uani 1 1 d . . . . .
C11 C 1.1615(3) 0.59471(17) 0.41100(18) 0.0301(7) Uani 1 1 d . . . . .
C28 C 0.9017(3) 1.05768(18) 0.3809(2) 0.0345(8) Uani 1 1 d . . . . .
H28 H 0.902380 1.101800 0.396795 0.041 Uiso 1 1 calc R . . . .
C17 C 1.2269(3) 0.60903(18) 0.57057(19) 0.0330(8) Uani 1 1 d . . . . .
H17 H 1.286599 0.614270 0.544009 0.040 Uiso 1 1 calc R . . . .
C6 C 0.6586(3) 0.75118(18) 0.54232(19) 0.0336(8) Uani 1 1 d . . . . .
H6 H 0.692349 0.787286 0.522253 0.040 Uiso 1 1 calc R . . . .
C19 C 1.1587(3) 0.59821(18) 0.68195(19) 0.0379(9) Uani 1 1 d . . . . .
H19 H 1.171695 0.596080 0.732190 0.045 Uiso 1 1 calc R . . . .
C45 C 0.6548(3) 0.72643(17) 0.05330(18) 0.0348(8) Uani 1 1 d . . . . .
C29 C 0.9584(3) 1.04102(18) 0.3247(2) 0.0372(9) Uani 1 1 d . . . . .
H29 H 0.996423 1.073365 0.301556 0.045 Uiso 1 1 calc R . . . .
C32 C 0.7897(3) 0.93443(18) 0.54875(18) 0.0332(8) Uani 1 1 d . . . . .
H32 H 0.866818 0.938098 0.551937 0.040 Uiso 1 1 calc R . . . .
C15 C 1.2114(3) 0.6022(2) 0.2919(2) 0.0384(9) Uani 1 1 d . . . . .
H15 H 1.199764 0.620479 0.245640 0.046 Uiso 1 1 calc R . . . .
C37 C 0.5519(3) 0.8886(2) 0.4114(2) 0.0412(9) Uani 1 1 d . . . . .
H37A H 0.597984 0.891820 0.373214 0.062 Uiso 1 1 calc GR . . . .
H37B H 0.488395 0.917328 0.401018 0.062 Uiso 1 1 calc GR . . . .
H37C H 0.527214 0.843232 0.415233 0.062 Uiso 1 1 calc GR . . . .
C20 C 1.0533(3) 0.5940(2) 0.64853(19) 0.0401(9) Uani 1 1 d . . . . .
C33 C 0.7364(4) 0.9476(2) 0.60678(19) 0.0399(9) Uani 1 1 d . . . . .
H33 H 0.776761 0.961456 0.650022 0.048 Uiso 1 1 calc R . . . .
C44 C 0.5545(4) 0.7240(2) 0.0107(2) 0.0478(11) Uani 1 1 d . . . . .
H44 H 0.553000 0.723350 -0.039341 0.057 Uiso 1 1 calc R . . . .
C38 C 0.4418(3) 0.9126(2) 0.5371(2) 0.0469(10) Uani 1 1 d . . . . .
H38A H 0.404323 0.942641 0.501943 0.070 Uiso 1 1 calc GR . . . .
H38B H 0.419674 0.921996 0.583755 0.070 Uiso 1 1 calc GR . . . .
H38C H 0.422329 0.867367 0.523669 0.070 Uiso 1 1 calc GR . . . .
C42 C 0.4575(3) 0.7242(2) 0.1118(3) 0.0461(10) Uani 1 1 d . . . . .
H42 H 0.390424 0.722765 0.131289 0.055 Uiso 1 1 calc R . . . .
C51A C 0.8580(9) 0.7788(5) -0.0663(6) 0.0295(14) Uani 0.510(7) 1 d . . P A 1
H51A H 0.884276 0.812170 -0.033799 0.035 Uiso 0.510(7) 1 calc R . P A 1
C22 C 0.9205(3) 0.5927(3) 0.5353(2) 0.0488(11) Uani 1 1 d . . . . .
H22A H 0.896196 0.636648 0.519921 0.073 Uiso 1 1 calc GR . . . .
H22B H 0.870641 0.574712 0.566701 0.073 Uiso 1 1 calc GR . . . .
H22C H 0.920700 0.564259 0.493833 0.073 Uiso 1 1 calc GR . . . .
C14 C 1.2954(4) 0.5579(2) 0.3078(2) 0.0561(13) Uani 1 1 d . . . . .
H14 H 1.341266 0.546154 0.273222 0.067 Uiso 1 1 calc R . . . .
C43 C 0.4590(4) 0.7224(2) 0.0390(3) 0.0557(13) Uani 1 1 d . . . . .
H43 H 0.392068 0.720085 0.008443 0.067 Uiso 1 1 calc R . . . .
C13 C 1.3114(4) 0.5310(2) 0.3751(2) 0.0587(14) Uani 1 1 d . . . . .
H13 H 1.368499 0.500288 0.386846 0.070 Uiso 1 1 calc R . . . .
C23 C 0.9590(4) 0.5866(3) 0.6916(2) 0.0677(16) Uani 1 1 d . . . . .
H23A H 0.903276 0.619575 0.676530 0.102 Uiso 1 1 calc GR . . . .
H23B H 0.985272 0.592718 0.741946 0.102 Uiso 1 1 calc GR . . . .
H23C H 0.927467 0.542763 0.684221 0.102 Uiso 1 1 calc GR . . . .
C48A C 0.7793(9) 0.6817(7) -0.1622(5) 0.029(2) Uani 0.510(7) 1 d . . P A 1
C53A C 0.7402(7) 0.6287(6) -0.2143(5) 0.044(2) Uani 0.510(7) 1 d . . P A 1
H53A H 0.779917 0.588026 -0.201278 0.066 Uiso 0.510(7) 1 calc GR . P A 1
H53B H 0.753300 0.641983 -0.261984 0.066 Uiso 0.510(7) 1 calc GR . P A 1
H53C H 0.661922 0.621495 -0.213418 0.066 Uiso 0.510(7) 1 calc GR . P A 1
C52A C 0.6909(10) 0.6208(5) -0.0695(6) 0.031(2) Uani 0.510(7) 1 d . . P A 1
H52A H 0.613399 0.624868 -0.087670 0.046 Uiso 0.510(7) 1 calc GR . P A 1
H52B H 0.699265 0.618913 -0.017665 0.046 Uiso 0.510(7) 1 calc GR . P A 1
H52C H 0.720337 0.580716 -0.088175 0.046 Uiso 0.510(7) 1 calc GR . P A 1
C12 C 1.2454(4) 0.5484(2) 0.4250(2) 0.0476(11) Uani 1 1 d . . . . .
H12 H 1.256782 0.528467 0.470412 0.057 Uiso 1 1 calc R . . . .
C50A C 0.8863(7) 0.7787(4) -0.1336(4) 0.043(2) Uani 0.510(7) 1 d . . P A 1
H50A H 0.933726 0.811329 -0.148033 0.052 Uiso 0.510(7) 1 calc R . P A 1
C47A C 0.7512(6) 0.6784(4) -0.0925(4) 0.0281(16) Uani 0.510(7) 1 d . . P A 1
C49A C 0.8455(9) 0.7310(5) -0.1797(5) 0.037(2) Uani 0.510(7) 1 d . . P A 1
H49A H 0.864130 0.732202 -0.226636 0.044 Uiso 0.510(7) 1 calc R . P A 1
C46A C 0.7884(7) 0.7281(4) -0.0452(4) 0.0295(14) Uani 0.510(7) 1 d . . P A 1
C47B C 0.8087(6) 0.7358(4) -0.0909(4) 0.0286(17) Uani 0.490(7) 1 d . . P A 2
C50B C 0.6911(7) 0.6263(4) -0.1433(4) 0.040(2) Uani 0.490(7) 1 d . . P A 2
H50B H 0.653031 0.588013 -0.160499 0.048 Uiso 0.490(7) 1 calc R . P A 2
C46B C 0.7398(7) 0.7034(4) -0.0495(4) 0.0290(17) Uani 0.490(7) 1 d . . P A 2
C48B C 0.8144(9) 0.7135(7) -0.1593(5) 0.033(2) Uani 0.490(7) 1 d . . P A 2
C51B C 0.6831(11) 0.6490(5) -0.0761(7) 0.036(3) Uani 0.490(7) 1 d . . P A 2
H51B H 0.637321 0.626663 -0.047401 0.043 Uiso 0.490(7) 1 calc R . P A 2
C49B C 0.7552(9) 0.6599(6) -0.1854(6) 0.038(3) Uani 0.490(7) 1 d . . P A 2
H49B H 0.758483 0.645992 -0.232702 0.046 Uiso 0.490(7) 1 calc R . P A 2
C53B C 0.8900(8) 0.7478(5) -0.2056(5) 0.049(2) Uani 0.490(7) 1 d . . P A 2
H53D H 0.864871 0.792824 -0.215085 0.073 Uiso 0.490(7) 1 calc GR . P A 2
H53E H 0.888915 0.724136 -0.250551 0.073 Uiso 0.490(7) 1 calc GR . P A 2
H53F H 0.964506 0.748380 -0.180965 0.073 Uiso 0.490(7) 1 calc GR . P A 2
C52B C 0.8786(12) 0.7915(8) -0.0581(8) 0.049(2) Uani 0.490(7) 1 d . . P A 2
H52D H 0.853635 0.832766 -0.080861 0.073 Uiso 0.490(7) 1 calc GR . P A 2
H52E H 0.954832 0.783763 -0.065053 0.073 Uiso 0.490(7) 1 calc GR . P A 2
H52F H 0.872451 0.793852 -0.007316 0.073 Uiso 0.490(7) 1 calc GR . P A 2
O8S O 0.5694(7) 0.5049(4) 0.4292(5) 0.084(2) Uani 0.5 1 d . . P . .
C8 C 0.8320(4) 0.5625(2) 0.2627(2) 0.0464(10) Uani 1 1 d . . . . .
H8A H 0.900094 0.539178 0.278477 0.070 Uiso 1 1 calc GR . . . .
H8B H 0.848949 0.605758 0.244653 0.070 Uiso 1 1 calc GR . . . .
H8C H 0.789263 0.537438 0.225076 0.070 Uiso 1 1 calc GR . . . .
C7 C 0.7674(4) 0.5704(2) 0.3242(2) 0.0488(11) Uani 1 1 d . . . . .
H7 H 0.731559 0.533307 0.340726 0.059 Uiso 1 1 calc R . . . .


_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 O7 2.028(2) . ?
Zn1 O1 1.988(2) . ?
Zn1 O6 2.055(2) . ?
Zn1 O2 1.970(2) . ?
Zn1 N3 2.111(3) . ?
Zn2 O5 1.908(2) . ?
Zn2 O3 1.949(2) . ?
Zn2 O4 1.916(2) . ?
Zn2 N1 2.025(2) 4_675 ?
O7 C9 1.257(4) . ?
O5 C24 1.275(3) . ?
O1 C1 1.290(4) . ?
O3 C39 1.276(4) . ?
O6 C24 1.251(4) . ?
O2 C39 1.249(4) . ?
O4 C9 1.263(4) . ?
N1 C5 1.335(4) . ?
N1 C4 1.329(4) . ?
N2 N3 1.415(4) . ?
N2 C1 1.302(4) . ?
N5 H5 0.8800 . ?
N5 C26 1.364(4) . ?
N5 C31 1.425(4) . ?
N3 C7 1.277(5) . ?
N4 H4 0.8800 . ?
N4 C16 1.407(4) . ?
N4 C11 1.375(4) . ?
C1 C2 1.490(4) . ?
C24 C25 1.476(4) . ?
C9 C10 1.489(5) . ?
C39 C40 1.476(5) . ?
C25 C26 1.420(4) . ?
C25 C30 1.397(5) . ?
C2 C3 1.385(4) . ?
C2 C6 1.375(5) . ?
C26 C27 1.407(5) . ?
N6 H6A 0.8800 . ?
N6 H6B 0.8800 . ?
N6 C45 1.381(5) . ?
N6 C46A 1.441(8) . ?
N6 C46B 1.460(8) . ?
C31 C36 1.388(5) . ?
C31 C32 1.398(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.360(5) . ?
C40 C41 1.396(5) . ?
C40 C45 1.411(4) . ?
C30 H30 0.9500 . ?
C30 C29 1.371(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.377(4) . ?
C5 H5A 0.9500 . ?
C5 C6 1.378(4) . ?
C10 C11 1.418(5) . ?
C10 C15 1.399(5) . ?
C36 C35 1.406(5) . ?
C36 C37 1.493(5) . ?
C16 C21 1.394(5) . ?
C16 C17 1.386(5) . ?
C4 H4A 0.9500 . ?
C41 H41 0.9500 . ?
C41 C42 1.365(5) . ?
C18 H18 0.9500 . ?
C18 C17 1.384(5) . ?
C18 C19 1.370(6) . ?
C35 C34 1.379(5) . ?
C35 C38 1.507(5) . ?
C34 H34 0.9500 . ?
C34 C33 1.383(6) . ?
C21 C20 1.404(5) . ?
C21 C22 1.494(5) . ?
C11 C12 1.403(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.391(5) . ?
C17 H17 0.9500 . ?
C6 H6 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.379(6) . ?
C45 C44 1.394(6) . ?
C29 H29 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.380(5) . ?
C15 H15 0.9500 . ?
C15 C14 1.382(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C20 C23 1.512(6) . ?
C33 H33 0.9500 . ?
C44 H44 0.9500 . ?
C44 C43 1.356(7) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C42 H42 0.9500 . ?
C42 C43 1.387(7) . ?
C51A H51A 0.9500 . ?
C51A C50A 1.368(14) . ?
C51A C46A 1.434(15) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C13 1.384(6) . ?
C43 H43 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.372(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C48A C53A 1.506(14) . ?
C48A C47A 1.413(11) . ?
C48A C49A 1.364(14) . ?
C53A H53A 0.9800 . ?
C53A H53B 0.9800 . ?
C53A H53C 0.9800 . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
C52A C47A 1.486(12) . ?
C12 H12 0.9500 . ?
C50A H50A 0.9500 . ?
C50A C49A 1.365(13) . ?
C47A C46A 1.396(11) . ?
C49A H49A 0.9500 . ?
C47B C46B 1.396(11) . ?
C47B C48B 1.388(12) . ?
C47B C52B 1.513(14) . ?
C50B H50B 0.9500 . ?
C50B C51B 1.375(15) . ?
C50B C49B 1.375(14) . ?
C46B C51B 1.376(15) . ?
C48B C49B 1.374(15) . ?
C48B C53B 1.531(14) . ?
C51B H51B 0.9500 . ?
C49B H49B 0.9500 . ?
C53B H53D 0.9800 . ?
C53B H53E 0.9800 . ?
C53B H53F 0.9800 . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 C7 1.503(5) . ?
C7 H7 0.9500 . ?

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
O7 Zn1 O6 96.48(10) . . ?
O7 Zn1 N3 91.91(11) . . ?
O1 Zn1 O7 116.58(9) . . ?
O1 Zn1 O6 84.84(9) . . ?
O1 Zn1 N3 77.75(10) . . ?
O6 Zn1 N3 162.59(10) . . ?
O2 Zn1 O7 126.45(9) . . ?
O2 Zn1 O1 116.65(10) . . ?
O2 Zn1 O6 93.58(10) . . ?
O2 Zn1 N3 93.66(11) . . ?
O5 Zn2 O3 113.66(10) . . ?
O5 Zn2 O4 125.14(10) . . ?
O5 Zn2 N1 103.04(10) . 4_675 ?
O3 Zn2 N1 96.24(10) . 4_675 ?
O4 Zn2 O3 111.01(11) . . ?
O4 Zn2 N1 102.07(10) . 4_675 ?
C9 O7 Zn1 132.7(2) . . ?
C24 O5 Zn2 124.9(2) . . ?
C1 O1 Zn1 112.61(19) . . ?
C39 O3 Zn2 123.5(2) . . ?
C24 O6 Zn1 142.3(2) . . ?
C39 O2 Zn1 142.3(2) . . ?
C9 O4 Zn2 129.8(2) . . ?
C5 N1 Zn2 117.6(2) . 4_576 ?
C4 N1 Zn2 124.0(2) . 4_576 ?
C4 N1 C5 117.8(3) . . ?
C1 N2 N3 109.3(3) . . ?
C26 N5 H5 117.9 . . ?
C26 N5 C31 124.2(3) . . ?
C31 N5 H5 117.9 . . ?
N2 N3 Zn1 112.7(2) . . ?
C7 N3 Zn1 131.1(3) . . ?
C7 N3 N2 115.9(3) . . ?
C16 N4 H4 116.1 . . ?
C11 N4 H4 116.1 . . ?
C11 N4 C16 127.9(3) . . ?
O1 C1 N2 127.5(3) . . ?
O1 C1 C2 115.7(3) . . ?
N2 C1 C2 116.7(3) . . ?
O5 C24 C25 117.1(3) . . ?
O6 C24 O5 123.2(3) . . ?
O6 C24 C25 119.7(3) . . ?
O7 C9 O4 123.7(3) . . ?
O7 C9 C10 119.9(3) . . ?
O4 C9 C10 116.4(3) . . ?
O3 C39 C40 119.0(3) . . ?
O2 C39 O3 122.7(3) . . ?
O2 C39 C40 118.3(3) . . ?
C26 C25 C24 122.4(3) . . ?
C30 C25 C24 118.0(3) . . ?
C30 C25 C26 119.6(3) . . ?
C3 C2 C1 123.0(3) . . ?
C6 C2 C1 119.2(3) . . ?
C6 C2 C3 117.8(3) . . ?
N5 C26 C25 122.2(3) . . ?
N5 C26 C27 120.5(3) . . ?
C27 C26 C25 117.2(3) . . ?
C45 N6 H6A 110.3 . . ?
C45 N6 H6B 123.2 . . ?
C45 N6 C46A 139.4(5) . . ?
C45 N6 C46B 113.6(5) . . ?
C46A N6 H6A 110.3 . . ?
C46B N6 H6B 123.2 . . ?
C36 C31 N5 120.4(3) . . ?
C36 C31 C32 121.4(3) . . ?
C32 C31 N5 118.2(3) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 C26 121.6(3) . . ?
C28 C27 H27 119.2 . . ?
C41 C40 C39 117.0(3) . . ?
C41 C40 C45 119.2(3) . . ?
C45 C40 C39 123.8(3) . . ?
C25 C30 H30 119.1 . . ?
C29 C30 C25 121.8(3) . . ?
C29 C30 H30 119.1 . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.8(3) . . ?
C4 C3 H3 120.6 . . ?
N1 C5 H5A 118.9 . . ?
N1 C5 C6 122.3(3) . . ?
C6 C5 H5A 118.9 . . ?
C11 C10 C9 123.8(3) . . ?
C15 C10 C9 117.4(3) . . ?
C15 C10 C11 118.8(3) . . ?
C31 C36 C35 118.7(3) . . ?
C31 C36 C37 120.6(3) . . ?
C35 C36 C37 120.7(3) . . ?
C21 C16 N4 117.5(3) . . ?
C17 C16 N4 121.6(3) . . ?
C17 C16 C21 120.8(3) . . ?
N1 C4 C3 123.4(3) . . ?
N1 C4 H4A 118.3 . . ?
C3 C4 H4A 118.3 . . ?
C40 C41 H41 119.2 . . ?
C42 C41 C40 121.6(4) . . ?
C42 C41 H41 119.2 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C19 C18 C17 120.0(4) . . ?
C36 C35 C38 120.5(4) . . ?
C34 C35 C36 119.5(3) . . ?
C34 C35 C38 120.0(3) . . ?
C35 C34 H34 119.3 . . ?
C35 C34 C33 121.3(3) . . ?
C33 C34 H34 119.3 . . ?
C16 C21 C20 118.4(3) . . ?
C16 C21 C22 119.3(3) . . ?
C20 C21 C22 122.3(3) . . ?
N4 C11 C10 121.0(3) . . ?
N4 C11 C12 121.4(3) . . ?
C12 C11 C10 117.6(3) . . ?
C27 C28 H28 119.3 . . ?
C27 C28 C29 121.3(3) . . ?
C29 C28 H28 119.3 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.8(4) . . ?
C18 C17 H17 120.1 . . ?
C2 C6 C5 120.0(3) . . ?
C2 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.0(3) . . ?
C20 C19 H19 119.5 . . ?
N6 C45 C40 121.4(4) . . ?
N6 C45 C44 120.9(4) . . ?
C44 C45 C40 117.7(4) . . ?
C30 C29 C28 118.5(3) . . ?
C30 C29 H29 120.8 . . ?
C28 C29 H29 120.8 . . ?
C31 C32 H32 120.5 . . ?
C33 C32 C31 119.0(3) . . ?
C33 C32 H32 120.5 . . ?
C10 C15 H15 118.8 . . ?
C14 C15 C10 122.3(4) . . ?
C14 C15 H15 118.8 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C21 C20 C23 119.7(4) . . ?
C19 C20 C21 120.1(4) . . ?
C19 C20 C23 120.2(4) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 C34 120.1(4) . . ?
C32 C33 H33 120.0 . . ?
C45 C44 H44 119.2 . . ?
C43 C44 C45 121.7(4) . . ?
C43 C44 H44 119.2 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C41 C42 H42 120.6 . . ?
C41 C42 C43 118.8(4) . . ?
C43 C42 H42 120.6 . . ?
C50A C51A H51A 120.3 . . ?
C50A C51A C46A 119.5(9) . . ?
C46A C51A H51A 120.3 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C15 C14 H14 120.7 . . ?
C15 C14 C13 118.6(4) . . ?
C13 C14 H14 120.7 . . ?
C44 C43 C42 120.9(4) . . ?
C44 C43 H43 119.5 . . ?
C42 C43 H43 119.5 . . ?
C14 C13 H13 119.7 . . ?
C12 C13 C14 120.5(4) . . ?
C12 C13 H13 119.7 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C47A C48A C53A 119.1(11) . . ?
C49A C48A C53A 121.6(9) . . ?
C49A C48A C47A 119.2(11) . . ?
C48A C53A H53A 109.5 . . ?
C48A C53A H53B 109.5 . . ?
C48A C53A H53C 109.5 . . ?
H53A C53A H53B 109.5 . . ?
H53A C53A H53C 109.5 . . ?
H53B C53A H53C 109.5 . . ?
H52A C52A H52B 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
C47A C52A H52A 109.5 . . ?
C47A C52A H52B 109.5 . . ?
C47A C52A H52C 109.5 . . ?
C11 C12 H12 118.9 . . ?
C13 C12 C11 122.1(4) . . ?
C13 C12 H12 118.9 . . ?
C51A C50A H50A 120.5 . . ?
C49A C50A C51A 119.0(9) . . ?
C49A C50A H50A 120.5 . . ?
C48A C47A C52A 120.2(9) . . ?
C46A C47A C48A 118.0(9) . . ?
C46A C47A C52A 121.6(7) . . ?
C48A C49A C50A 123.8(10) . . ?
C48A C49A H49A 118.1 . . ?
C50A C49A H49A 118.1 . . ?
C51A C46A N6 122.5(8) . . ?
C47A C46A N6 117.0(7) . . ?
C47A C46A C51A 120.4(8) . . ?
C46B C47B C52B 118.8(8) . . ?
C48B C47B C46B 118.5(9) . . ?
C48B C47B C52B 122.6(10) . . ?
C51B C50B H50B 120.5 . . ?
C51B C50B C49B 119.0(10) . . ?
C49B C50B H50B 120.5 . . ?
C47B C46B N6 112.8(7) . . ?
C51B C46B N6 126.8(8) . . ?
C51B C46B C47B 119.6(9) . . ?
C47B C48B C53B 119.7(11) . . ?
C49B C48B C47B 120.9(11) . . ?
C49B C48B C53B 119.4(9) . . ?
C50B C51B C46B 121.4(11) . . ?
C50B C51B H51B 119.3 . . ?
C46B C51B H51B 119.3 . . ?
C50B C49B H49B 119.8 . . ?
C48B C49B C50B 120.4(11) . . ?
C48B C49B H49B 119.8 . . ?
C48B C53B H53D 109.5 . . ?
C48B C53B H53E 109.5 . . ?
C48B C53B H53F 109.5 . . ?
H53D C53B H53E 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
C47B C52B H52D 109.5 . . ?
C47B C52B H52E 109.5 . . ?
C47B C52B H52F 109.5 . . ?
H52D C52B H52E 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
N3 C7 C8 121.8(4) . . ?
N3 C7 H7 119.1 . . ?
C8 C7 H7 119.1 . . ?

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 O7 C9 O4 20.6(5) . . . . ?
Zn1 O7 C9 C10 -157.8(2) . . . . ?
Zn1 O1 C1 N2 -3.4(4) . . . . ?
Zn1 O1 C1 C2 173.7(2) . . . . ?
Zn1 O6 C24 O5 -14.4(6) . . . . ?
Zn1 O6 C24 C25 166.4(3) . . . . ?
Zn1 O2 C39 O3 -10.5(6) . . . . ?
Zn1 O2 C39 C40 168.7(3) . . . . ?
Zn1 N3 C7 C8 -2.4(7) . . . . ?
Zn2 O5 C24 O6 4.1(5) . . . . ?
Zn2 O5 C24 C25 -176.7(2) . . . . ?
Zn2 O3 C39 O2 -18.0(4) . . . . ?
Zn2 O3 C39 C40 162.8(2) . . . . ?
Zn2 O4 C9 O7 13.5(5) . . . . ?
Zn2 O4 C9 C10 -168.0(2) . . . . ?
Zn2 N1 C5 C6 -170.1(3) 4_576 . . . ?
Zn2 N1 C4 C3 169.9(3) 4_576 . . . ?
O7 C9 C10 C11 -10.3(5) . . . . ?
O7 C9 C10 C15 170.5(3) . . . . ?
O5 C24 C25 C26 175.7(3) . . . . ?
O5 C24 C25 C30 -4.3(5) . . . . ?
O1 C1 C2 C3 -177.7(3) . . . . ?
O1 C1 C2 C6 2.0(5) . . . . ?
O3 C39 C40 C41 -174.7(3) . . . . ?
O3 C39 C40 C45 6.1(5) . . . . ?
O6 C24 C25 C26 -5.1(5) . . . . ?
O6 C24 C25 C30 174.9(3) . . . . ?
O2 C39 C40 C41 6.0(4) . . . . ?
O2 C39 C40 C45 -173.2(3) . . . . ?
O4 C9 C10 C11 171.1(3) . . . . ?
O4 C9 C10 C15 -8.1(5) . . . . ?
N1 C5 C6 C2 -0.3(6) . . . . ?
N2 N3 C7 C8 -176.1(4) . . . . ?
N2 C1 C2 C3 -0.2(5) . . . . ?
N2 C1 C2 C6 179.4(3) . . . . ?
N5 C26 C27 C28 -178.3(3) . . . . ?
N5 C31 C36 C35 177.9(3) . . . . ?
N5 C31 C36 C37 -2.1(5) . . . . ?
N5 C31 C32 C33 -179.0(3) . . . . ?
N3 N2 C1 O1 1.4(5) . . . . ?
N3 N2 C1 C2 -175.7(3) . . . . ?
N4 C16 C21 C20 -174.3(3) . . . . ?
N4 C16 C21 C22 3.3(5) . . . . ?
N4 C16 C17 C18 175.3(3) . . . . ?
N4 C11 C12 C13 -177.7(4) . . . . ?
C1 N2 N3 Zn1 1.2(3) . . . . ?
C1 N2 N3 C7 176.0(4) . . . . ?
C1 C2 C3 C4 -179.0(3) . . . . ?
C1 C2 C6 C5 179.5(3) . . . . ?
C24 C25 C26 N5 -4.1(5) . . . . ?
C24 C25 C26 C27 178.3(3) . . . . ?
C24 C25 C30 C29 -177.4(4) . . . . ?
C9 C10 C11 N4 -1.2(5) . . . . ?
C9 C10 C11 C12 178.1(4) . . . . ?
C9 C10 C15 C14 -179.8(4) . . . . ?
C39 C40 C41 C42 -179.4(3) . . . . ?
C39 C40 C45 N6 0.0(5) . . . . ?
C39 C40 C45 C44 -179.3(3) . . . . ?
C25 C26 C27 C28 -0.7(5) . . . . ?
C25 C30 C29 C28 -1.1(6) . . . . ?
C2 C3 C4 N1 -0.6(6) . . . . ?
C26 N5 C31 C36 118.4(4) . . . . ?
C26 N5 C31 C32 -63.6(5) . . . . ?
C26 C25 C30 C29 2.5(6) . . . . ?
C26 C27 C28 C29 2.2(6) . . . . ?
N6 C45 C44 C43 178.7(4) . . . . ?
N6 C46B C51B C50B -170.2(8) . . . . ?
C31 N5 C26 C25 176.5(3) . . . . ?
C31 N5 C26 C27 -6.0(5) . . . . ?
C31 C36 C35 C34 0.7(5) . . . . ?
C31 C36 C35 C38 -178.0(3) . . . . ?
C31 C32 C33 C34 1.4(6) . . . . ?
C27 C28 C29 C30 -1.3(6) . . . . ?
C40 C41 C42 C43 -0.9(6) . . . . ?
C40 C45 C44 C43 -1.9(6) . . . . ?
C30 C25 C26 N5 175.9(3) . . . . ?
C30 C25 C26 C27 -1.6(5) . . . . ?
C3 C2 C6 C5 -0.9(6) . . . . ?
C5 N1 C4 C3 -0.6(6) . . . . ?
C10 C11 C12 C13 3.1(7) . . . . ?
C10 C15 C14 C13 0.6(8) . . . . ?
C36 C31 C32 C33 -1.1(6) . . . . ?
C36 C35 C34 C33 -0.5(6) . . . . ?
C16 N4 C11 C10 -163.0(3) . . . . ?
C16 N4 C11 C12 17.8(6) . . . . ?
C16 C21 C20 C19 -2.0(6) . . . . ?
C16 C21 C20 C23 178.3(4) . . . . ?
C4 N1 C5 C6 1.0(6) . . . . ?
C41 C40 C45 N6 -179.2(3) . . . . ?
C41 C40 C45 C44 1.4(5) . . . . ?
C41 C42 C43 C44 0.5(6) . . . . ?
C18 C19 C20 C21 0.7(6) . . . . ?
C18 C19 C20 C23 -179.5(4) . . . . ?
C35 C34 C33 C32 -0.6(6) . . . . ?
C21 C16 C17 C18 -0.9(5) . . . . ?
C11 N4 C16 C21 -148.9(4) . . . . ?
C11 N4 C16 C17 34.8(5) . . . . ?
C11 C10 C15 C14 1.0(6) . . . . ?
C17 C16 C21 C20 2.1(5) . . . . ?
C17 C16 C21 C22 179.6(4) . . . . ?
C17 C18 C19 C20 0.5(6) . . . . ?
C6 C2 C3 C4 1.3(6) . . . . ?
C19 C18 C17 C16 -0.4(6) . . . . ?
C45 N6 C46A C51A 121.5(9) . . . . ?
C45 N6 C46A C47A -56.8(9) . . . . ?
C45 N6 C46B C47B 145.3(5) . . . . ?
C45 N6 C46B C51B -45.0(10) . . . . ?
C45 C40 C41 C42 -0.1(5) . . . . ?
C45 C44 C43 C42 0.9(6) . . . . ?
C32 C31 C36 C35 0.0(5) . . . . ?
C32 C31 C36 C37 -179.9(3) . . . . ?
C15 C10 C11 N4 178.0(3) . . . . ?
C15 C10 C11 C12 -2.7(6) . . . . ?
C15 C14 C13 C12 -0.3(8) . . . . ?
C37 C36 C35 C34 -179.3(3) . . . . ?
C37 C36 C35 C38 2.0(5) . . . . ?
C38 C35 C34 C33 178.3(4) . . . . ?
C51A C50A C49A C48A -1.7(15) . . . . ?
C22 C21 C20 C19 -179.4(4) . . . . ?
C22 C21 C20 C23 0.8(6) . . . . ?
C14 C13 C12 C11 -1.5(8) . . . . ?
C48A C47A C46A N6 175.0(6) . . . . ?
C48A C47A C46A C51A -3.3(12) . . . . ?
C53A C48A C47A C52A 4.5(12) . . . . ?
C53A C48A C47A C46A -180.0(7) . . . . ?
C53A C48A C49A C50A -177.5(8) . . . . ?
C52A C47A C46A N6 -9.5(10) . . . . ?
C52A C47A C46A C51A 172.1(9) . . . . ?
C50A C51A C46A N6 -177.2(8) . . . . ?
C50A C51A C46A C47A 1.1(15) . . . . ?
C47A C48A C49A C50A -0.6(14) . . . . ?
C49A C48A C47A C52A -172.4(8) . . . . ?
C49A C48A C47A C46A 3.1(12) . . . . ?
C46A N6 C45 C40 -175.6(6) . . . . ?
C46A N6 C45 C44 3.7(8) . . . . ?
C46A C51A C50A C49A 1.5(15) . . . . ?
C47B C46B C51B C50B -1.1(14) . . . . ?
C47B C48B C49B C50B -1.7(16) . . . . ?
C46B N6 C45 C40 162.0(4) . . . . ?
C46B N6 C45 C44 -18.7(6) . . . . ?
C46B C47B C48B C49B -1.2(14) . . . . ?
C46B C47B C48B C53B -179.5(8) . . . . ?
C48B C47B C46B N6 173.1(7) . . . . ?
C48B C47B C46B C51B 2.6(12) . . . . ?
C51B C50B C49B C48B 3.2(15) . . . . ?
C49B C50B C51B C46B -1.7(15) . . . . ?
C53B C48B C49B C50B 176.6(9) . . . . ?
C52B C47B C46B N6 -3.7(11) . . . . ?
C52B C47B C46B C51B -174.2(11) . . . . ?
C52B C47B C48B C49B 175.4(11) . . . . ?
C52B C47B C48B C53B -2.9(15) . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
