# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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#######################################################################

data_Complex_1
_database_code_depnum_ccdc_archive 'CCDC 1993505'
loop_
_audit_author_name
_audit_author_address
'Krishna K. Damodaran'
;University of Iceland
Iceland
;
_audit_update_record             
;
2020-03-29 deposited with the CCDC.	2020-12-09 downloaded from the CCDC.
;
_audit_creation_date             2019-08-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H26 N8 O2 Zn'
_chemical_formula_sum            'C36 H26 N8 O2 Zn'
_chemical_formula_weight         668.02
_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                   18.2863(11)
_cell_length_b                   11.3902(6)
_cell_length_c                   30.447(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.745(2)
_cell_angle_gamma                90
_cell_volume                     6072.7(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9997
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.58
_cell_measurement_theta_min      3.04
_shelx_estimated_absorpt_T_max   0.919
_shelx_estimated_absorpt_T_min   0.709
_exptl_absorpt_coefficient_mu    0.858
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0553 before and 0.0442 after correction. The Ratio of minimum to maximum transmission is 0.8940. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            83125
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.665
_diffrn_reflns_theta_min         3.040
_diffrn_ambient_temperature      149.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7283
_reflns_number_total             8546
_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       'SAINT V8.38A (?, 2016)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         8546
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0341
_refine_ls_restrained_S_all      1.018
_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)+(0.0435P)²+7.3384P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0880
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C25(H25), C26(H26), C27(H27),
  C28(H28), C32(H32), C33(H33), C34(H34), C35(H35), C41(H41), C42(H42),
 C43(H43), C44(H44), C45(H45)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.32393(2) 0.65805(2) 0.61785(2) 0.01774(5) Uani 1 1 d . . . . .
N1 N 0.44764(8) 0.68619(12) 0.65951(5) 0.0245(3) Uani 1 1 d . . . . .
C2 C 0.48293(11) 0.78727(15) 0.67478(7) 0.0316(4) Uani 1 1 d . . . . .
H2 H 0.457110 0.858781 0.664192 0.038 Uiso 1 1 calc R . . . .
C3 C 0.55572(11) 0.79243(18) 0.70544(7) 0.0397(5) Uani 1 1 d . . . . .
H3 H 0.579167 0.865777 0.715730 0.048 Uiso 1 1 calc R . . . .
C4 C 0.59299(12) 0.68854(19) 0.72054(8) 0.0425(5) Uani 1 1 d . . . . .
H4 H 0.642315 0.689310 0.742062 0.051 Uiso 1 1 calc R . . . .
C5 C 0.55808(10) 0.58261(17) 0.70414(7) 0.0338(4) Uani 1 1 d . . . . .
H5 H 0.583564 0.510200 0.713537 0.041 Uiso 1 1 calc R . . . .
C6 C 0.48483(9) 0.58490(14) 0.67358(6) 0.0243(3) Uani 1 1 d . . . . .
C7 C 0.44067(9) 0.47626(14) 0.65720(5) 0.0228(3) Uani 1 1 d . . . . .
C8 C 0.47835(9) 0.35967(15) 0.65844(6) 0.0278(3) Uani 1 1 d . . . . .
C9 C 0.44898(13) 0.25745(19) 0.67122(12) 0.0607(8) Uani 1 1 d . . . . .
H9 H 0.405755 0.260096 0.682570 0.073 Uiso 1 1 calc R . . . .
C10 C 0.48346(16) 0.1512(2) 0.66724(15) 0.0851(13) Uani 1 1 d . . . . .
H10 H 0.463470 0.080071 0.675339 0.102 Uiso 1 1 calc R . . . .
C11 C 0.54607(15) 0.1494(2) 0.65167(11) 0.0617(8) Uani 1 1 d . . . . .
H11 H 0.569979 0.077375 0.648137 0.074 Uiso 1 1 calc R . . . .
C12 C 0.57361(15) 0.2539(2) 0.64126(8) 0.0488(6) Uani 1 1 d . . . . .
H12 H 0.618574 0.252911 0.631582 0.059 Uiso 1 1 calc R . . . .
N13 N 0.54068(10) 0.35811(15) 0.64393(6) 0.0384(4) Uani 1 1 d . . . . .
N14 N 0.36772(7) 0.49291(11) 0.64103(4) 0.0199(2) Uani 1 1 d . . . . .
N15 N 0.31895(7) 0.40027(11) 0.62890(5) 0.0210(2) Uani 1 1 d . . . . .
C16 C 0.24739(8) 0.44028(12) 0.60969(5) 0.0178(3) Uani 1 1 d . . . . .
C17 C 0.18743(8) 0.34784(12) 0.60321(5) 0.0173(2) Uani 1 1 d . . . . .
C18 C 0.20739(9) 0.23162(13) 0.61615(6) 0.0236(3) Uani 1 1 d . . . . .
H18 H 0.259644 0.210870 0.628380 0.028 Uiso 1 1 calc R . . . .
C19 C 0.15129(10) 0.14646(13) 0.61122(6) 0.0274(3) Uani 1 1 d . . . . .
H19 H 0.165276 0.067816 0.620219 0.033 Uiso 1 1 calc R . . . .
C20 C 0.07509(10) 0.17576(15) 0.59324(6) 0.0287(3) Uani 1 1 d . . . . .
H20 H 0.036709 0.117379 0.589652 0.034 Uiso 1 1 calc R . . . .
C21 C 0.05511(10) 0.29071(16) 0.58052(7) 0.0316(4) Uani 1 1 d . . . . .
H21 H 0.002786 0.311166 0.568412 0.038 Uiso 1 1 calc R . . . .
C22 C 0.11093(9) 0.37642(14) 0.58531(6) 0.0245(3) Uani 1 1 d . . . . .
H22 H 0.096596 0.454929 0.576276 0.029 Uiso 1 1 calc R . . . .
O23 O 0.22867(6) 0.54552(9) 0.59848(4) 0.0234(2) Uani 1 1 d . . . . .
N24 N 0.35000(7) 0.65324(10) 0.55233(4) 0.0191(2) Uani 1 1 d . . . . .
C25 C 0.36113(10) 0.55637(14) 0.53052(6) 0.0266(3) Uani 1 1 d . . . . .
H25 H 0.361365 0.482644 0.545146 0.032 Uiso 1 1 calc R . . . .
C26 C 0.37236(12) 0.55867(15) 0.48754(6) 0.0324(4) Uani 1 1 d . . . . .
H26 H 0.381922 0.488435 0.473294 0.039 Uiso 1 1 calc R . . . .
C27 C 0.36928(12) 0.66600(16) 0.46583(6) 0.0324(4) Uani 1 1 d . . . . .
H27 H 0.375303 0.670054 0.435898 0.039 Uiso 1 1 calc R . . . .
C28 C 0.35736(9) 0.76796(14) 0.48793(5) 0.0233(3) Uani 1 1 d . . . . .
H28 H 0.354727 0.842202 0.473338 0.028 Uiso 1 1 calc R . . . .
C29 C 0.34939(8) 0.75891(12) 0.53185(5) 0.0166(2) Uani 1 1 d . . . . .
C30 C 0.33889(8) 0.86198(12) 0.55959(5) 0.0163(2) Uani 1 1 d . . . . .
C31 C 0.35766(9) 0.98325(12) 0.54826(5) 0.0185(3) Uani 1 1 d . . . . .
C32 C 0.31407(10) 1.07965(13) 0.55328(6) 0.0258(3) Uani 1 1 d . . . . .
H32 H 0.269019 1.069515 0.562453 0.031 Uiso 1 1 calc R . . . .
C33 C 0.33764(12) 1.19100(14) 0.54463(7) 0.0336(4) Uani 1 1 d . . . . .
H33 H 0.308818 1.258382 0.547606 0.040 Uiso 1 1 calc R . . . .
C34 C 0.40367(12) 1.20207(15) 0.53164(7) 0.0356(4) Uani 1 1 d . . . . .
H34 H 0.421614 1.277174 0.525937 0.043 Uiso 1 1 calc R . . . .
C35 C 0.44325(11) 1.10098(14) 0.52709(6) 0.0298(3) Uani 1 1 d . . . . .
H35 H 0.488516 1.109012 0.517988 0.036 Uiso 1 1 calc R . . . .
N36 N 0.42124(8) 0.99323(11) 0.53480(5) 0.0229(3) Uani 1 1 d . . . . .
N37 N 0.31731(7) 0.83344(10) 0.59512(4) 0.0176(2) Uani 1 1 d . . . . .
N38 N 0.30928(8) 0.91561(10) 0.62630(4) 0.0192(2) Uani 1 1 d . . . . .
C39 C 0.29126(9) 0.85960(12) 0.66053(5) 0.0190(3) Uani 1 1 d . . . . .
C40 C 0.28528(9) 0.93334(12) 0.69938(5) 0.0190(3) Uani 1 1 d . . . . .
C41 C 0.31970(11) 1.04320(14) 0.70751(6) 0.0289(3) Uani 1 1 d . . . . .
H41 H 0.343377 1.075779 0.686314 0.035 Uiso 1 1 calc R . . . .
C42 C 0.31932(13) 1.10502(16) 0.74669(7) 0.0378(4) Uani 1 1 d . . . . .
H42 H 0.344379 1.178843 0.752747 0.045 Uiso 1 1 calc R . . . .
C43 C 0.28287(11) 1.06036(16) 0.77699(6) 0.0325(4) Uani 1 1 d . . . . .
H43 H 0.282257 1.103899 0.803497 0.039 Uiso 1 1 calc R . . . .
C44 C 0.24737(10) 0.95241(15) 0.76867(6) 0.0282(3) Uani 1 1 d . . . . .
H44 H 0.222037 0.921467 0.789331 0.034 Uiso 1 1 calc R . . . .
C45 C 0.24884(10) 0.88911(14) 0.72989(6) 0.0262(3) Uani 1 1 d . . . . .
H45 H 0.224565 0.814616 0.724264 0.031 Uiso 1 1 calc R . . . .
O46 O 0.28140(8) 0.74947(9) 0.66329(4) 0.0270(2) Uani 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 N1 2.2751(14) . ?
Zn1 N14 2.0861(13) . ?
Zn1 O23 2.1056(11) . ?
Zn1 N24 2.1812(13) . ?
Zn1 N37 2.1062(12) . ?
Zn1 O46 2.0551(11) . ?
N1 C2 1.336(2) . ?
N1 C6 1.345(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.377(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.394(2) . ?
C6 C7 1.483(2) . ?
C7 C8 1.492(2) . ?
C7 N14 1.296(2) . ?
C8 C9 1.384(3) . ?
C8 N13 1.336(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.360(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.365(4) . ?
C12 H12 0.9500 . ?
C12 N13 1.344(3) . ?
N14 N15 1.3621(17) . ?
N15 C16 1.3495(19) . ?
C16 C17 1.4916(19) . ?
C16 O23 1.2662(17) . ?
C17 C18 1.399(2) . ?
C17 C22 1.386(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.388(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.389(2) . ?
C22 H22 0.9500 . ?
N24 C25 1.3333(19) . ?
N24 C29 1.3541(18) . ?
C25 H25 0.9500 . ?
C25 C26 1.382(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.383(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.391(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.390(2) . ?
C29 C30 1.4906(19) . ?
C30 C31 1.4876(19) . ?
C30 N37 1.2952(18) . ?
C31 C32 1.391(2) . ?
C31 N36 1.3445(19) . ?
C32 H32 0.9500 . ?
C32 C33 1.389(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.380(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.388(2) . ?
C35 H35 0.9500 . ?
C35 N36 1.333(2) . ?
N37 N38 1.3709(16) . ?
N38 C39 1.3414(18) . ?
C39 C40 1.4803(19) . ?
C39 O46 1.2734(17) . ?
C40 C41 1.390(2) . ?
C40 C45 1.385(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.387(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.381(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.379(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.390(2) . ?
C45 H45 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
N14 Zn1 N1 73.46(5) . . ?
N14 Zn1 O23 75.63(5) . . ?
N14 Zn1 N24 97.06(5) . . ?
N14 Zn1 N37 161.18(5) . . ?
O23 Zn1 N1 148.37(5) . . ?
O23 Zn1 N24 96.30(5) . . ?
O23 Zn1 N37 121.38(5) . . ?
N24 Zn1 N1 93.98(5) . . ?
N37 Zn1 N1 90.19(5) . . ?
N37 Zn1 N24 74.36(5) . . ?
O46 Zn1 N1 93.53(5) . . ?
O46 Zn1 N14 114.33(5) . . ?
O46 Zn1 O23 93.10(5) . . ?
O46 Zn1 N24 148.57(5) . . ?
O46 Zn1 N37 75.14(5) . . ?
C2 N1 Zn1 128.19(12) . . ?
C2 N1 C6 118.63(15) . . ?
C6 N1 Zn1 112.77(10) . . ?
N1 C2 H2 118.5 . . ?
N1 C2 C3 122.91(17) . . ?
C3 C2 H2 118.5 . . ?
C2 C3 H3 120.8 . . ?
C4 C3 C2 118.31(17) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.64(17) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 120.7 . . ?
C4 C5 C6 118.52(17) . . ?
C6 C5 H5 120.7 . . ?
N1 C6 C5 121.95(15) . . ?
N1 C6 C7 115.61(14) . . ?
C5 C6 C7 122.30(15) . . ?
C6 C7 C8 122.11(14) . . ?
N14 C7 C6 114.00(14) . . ?
N14 C7 C8 123.87(14) . . ?
C9 C8 C7 122.83(17) . . ?
N13 C8 C7 115.81(15) . . ?
N13 C8 C9 121.26(18) . . ?
C8 C9 H9 120.4 . . ?
C8 C9 C10 119.1(2) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.6(2) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 120.9 . . ?
C10 C11 C12 118.2(2) . . ?
C12 C11 H11 120.9 . . ?
C11 C12 H12 118.2 . . ?
N13 C12 C11 123.7(2) . . ?
N13 C12 H12 118.2 . . ?
C8 N13 C12 118.13(19) . . ?
C7 N14 Zn1 120.88(10) . . ?
C7 N14 N15 120.77(13) . . ?
N15 N14 Zn1 116.70(9) . . ?
C16 N15 N14 109.47(12) . . ?
N15 C16 C17 113.77(12) . . ?
O23 C16 N15 126.13(13) . . ?
O23 C16 C17 120.09(13) . . ?
C18 C17 C16 120.56(13) . . ?
C22 C17 C16 120.43(13) . . ?
C22 C17 C18 119.00(14) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.39(15) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.20(15) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C21 119.57(15) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.57(16) . . ?
C22 C21 H21 119.7 . . ?
C17 C22 C21 120.27(15) . . ?
C17 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C16 O23 Zn1 111.30(9) . . ?
C25 N24 Zn1 125.54(11) . . ?
C25 N24 C29 119.23(13) . . ?
C29 N24 Zn1 115.08(9) . . ?
N24 C25 H25 118.6 . . ?
N24 C25 C26 122.79(15) . . ?
C26 C25 H25 118.6 . . ?
C25 C26 H26 120.9 . . ?
C25 C26 C27 118.20(15) . . ?
C27 C26 H26 120.9 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.82(15) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 120.7 . . ?
C29 C28 C27 118.56(15) . . ?
C29 C28 H28 120.7 . . ?
N24 C29 C28 121.31(13) . . ?
N24 C29 C30 115.12(12) . . ?
C28 C29 C30 123.57(13) . . ?
C31 C30 C29 121.60(12) . . ?
N37 C30 C29 113.30(12) . . ?
N37 C30 C31 124.95(13) . . ?
C32 C31 C30 121.98(14) . . ?
N36 C31 C30 115.27(12) . . ?
N36 C31 C32 122.69(14) . . ?
C31 C32 H32 120.6 . . ?
C33 C32 C31 118.75(16) . . ?
C33 C32 H32 120.6 . . ?
C32 C33 H33 120.6 . . ?
C34 C33 C32 118.85(16) . . ?
C34 C33 H33 120.6 . . ?
C33 C34 H34 120.7 . . ?
C33 C34 C35 118.50(16) . . ?
C35 C34 H34 120.7 . . ?
C34 C35 H35 118.2 . . ?
N36 C35 C34 123.61(16) . . ?
N36 C35 H35 118.2 . . ?
C35 N36 C31 117.58(14) . . ?
C30 N37 Zn1 120.66(9) . . ?
C30 N37 N38 121.76(12) . . ?
N38 N37 Zn1 115.31(9) . . ?
C39 N38 N37 108.22(11) . . ?
N38 C39 C40 116.24(12) . . ?
O46 C39 N38 126.22(13) . . ?
O46 C39 C40 117.50(13) . . ?
C41 C40 C39 121.27(14) . . ?
C45 C40 C39 119.36(13) . . ?
C45 C40 C41 119.25(14) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 C40 119.72(16) . . ?
C42 C41 H41 120.1 . . ?
C41 C42 H42 119.7 . . ?
C43 C42 C41 120.70(17) . . ?
C43 C42 H42 119.7 . . ?
C42 C43 H43 120.1 . . ?
C44 C43 C42 119.84(16) . . ?
C44 C43 H43 120.1 . . ?
C43 C44 H44 120.2 . . ?
C43 C44 C45 119.67(16) . . ?
C45 C44 H44 120.2 . . ?
C40 C45 C44 120.79(15) . . ?
C40 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?
C39 O46 Zn1 111.49(10) . . ?

_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_Ligand_HL2
_database_code_depnum_ccdc_archive 'CCDC 1993510'
loop_
_audit_author_name
_audit_author_address
'Krishna K. Damodaran'
;University of Iceland
Iceland
;
_audit_update_record             
;
2020-03-29 deposited with the CCDC.	2020-12-09 downloaded from the CCDC.
;
_audit_creation_date             2019-08-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H15 N5 O'
_chemical_formula_sum            'C18 H15 N5 O'
_chemical_formula_weight         317.35
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   3.84640(10)
_cell_length_b                   11.0679(3)
_cell_length_c                   35.2718(9)
_cell_angle_alpha                90
_cell_angle_beta                 91.8120(10)
_cell_angle_gamma                90
_cell_volume                     1500.83(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      78.36
_cell_measurement_theta_min      2.51
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.807
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_T_max  0.7542
_exptl_absorpt_correction_T_min  0.6174
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1232 before and 0.0727 after correction. The Ratio of minimum to maximum transmission is 0.8186. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            30671
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.080
_diffrn_reflns_theta_min         2.507
_diffrn_ambient_temperature      149.97
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2729
_reflns_number_total             3206
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         3206
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0460
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0574P)²+0.5908P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1155
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C20(H20), C21(H21), C22(H22), C23(H23), C24(H24)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.2667(4) 0.64639(11) 0.47278(4) 0.0243(3) Uani 1 1 d . . . . .
C2 C 0.1951(4) 0.63311(14) 0.50942(4) 0.0265(3) Uani 1 1 d . . . . .
H2 H 0.264676 0.560280 0.521729 0.032 Uiso 1 1 calc R . . . .
C3 C 0.0253(4) 0.71941(14) 0.53046(4) 0.0268(3) Uani 1 1 d . . . . .
H3 H -0.015310 0.706945 0.556603 0.032 Uiso 1 1 calc R . . . .
C4 C -0.0838(4) 0.82464(14) 0.51224(4) 0.0265(3) Uani 1 1 d . . . . .
H4 H -0.207745 0.884654 0.525537 0.032 Uiso 1 1 calc R . . . .
C5 C -0.0094(4) 0.84091(13) 0.47441(4) 0.0241(3) Uani 1 1 d . . . . .
H5 H -0.080073 0.912501 0.461456 0.029 Uiso 1 1 calc R . . . .
C6 C 0.1705(4) 0.75083(13) 0.45561(4) 0.0218(3) Uani 1 1 d . . . . .
C7 C 0.2633(4) 0.76620(13) 0.41525(4) 0.0226(3) Uani 1 1 d . . . . .
C8 C 0.2392(4) 0.88791(13) 0.39687(4) 0.0223(3) Uani 1 1 d . . . . .
C9 C 0.0880(4) 0.89944(14) 0.36061(4) 0.0265(3) Uani 1 1 d . . . . .
H9 H -0.013902 0.831518 0.348097 0.032 Uiso 1 1 calc R . . . .
C10 C 0.0885(4) 1.01127(15) 0.34315(4) 0.0303(4) Uani 1 1 d . . . . .
H10 H -0.014912 1.021662 0.318552 0.036 Uiso 1 1 calc R . . . .
C11 C 0.2426(4) 1.10792(15) 0.36215(5) 0.0303(4) Uani 1 1 d . . . . .
H11 H 0.250314 1.185562 0.350721 0.036 Uiso 1 1 calc R . . . .
C12 C 0.3852(4) 1.08866(14) 0.39822(4) 0.0271(3) Uani 1 1 d . . . . .
H12 H 0.489590 1.155272 0.411188 0.033 Uiso 1 1 calc R . . . .
N13 N 0.3841(4) 0.98135(11) 0.41586(4) 0.0243(3) Uani 1 1 d . . . . .
N14 N 0.3717(4) 0.68446(11) 0.39232(3) 0.0250(3) Uani 1 1 d . . . . .
N15 N 0.4127(4) 0.56769(12) 0.40363(4) 0.0286(3) Uani 1 1 d . . . . .
H15 H 0.374(5) 0.5496(18) 0.4282(6) 0.033(5) Uiso 1 1 d . . . . .
C16 C 0.5519(4) 0.48490(14) 0.37877(4) 0.0265(3) Uani 1 1 d . . . . .
O17 O 0.5956(4) 0.38011(10) 0.38832(3) 0.0345(3) Uani 1 1 d . . . . .
N18 N 0.6288(4) 0.53479(12) 0.34479(4) 0.0275(3) Uani 1 1 d . . . . .
H18 H 0.589(6) 0.612(2) 0.3428(6) 0.034(5) Uiso 1 1 d . . . . .
C19 C 0.7676(4) 0.47929(14) 0.31288(4) 0.0250(3) Uani 1 1 d . . . . .
C20 C 0.8519(5) 0.55453(15) 0.28282(5) 0.0300(3) Uani 1 1 d . . . . .
H20 H 0.818744 0.639302 0.284874 0.036 Uiso 1 1 calc R . . . .
C21 C 0.9837(5) 0.50651(16) 0.24999(5) 0.0324(4) Uani 1 1 d . . . . .
H21 H 1.037892 0.558415 0.229554 0.039 Uiso 1 1 calc R . . . .
C22 C 1.0369(5) 0.38312(16) 0.24677(5) 0.0333(4) Uani 1 1 d . . . . .
H22 H 1.127468 0.349988 0.224283 0.040 Uiso 1 1 calc R . . . .
C23 C 0.9559(5) 0.30883(15) 0.27687(5) 0.0329(4) Uani 1 1 d . . . . .
H23 H 0.992968 0.224247 0.274844 0.039 Uiso 1 1 calc R . . . .
C24 C 0.8218(4) 0.35541(14) 0.30992(4) 0.0282(3) Uani 1 1 d . . . . .
H24 H 0.767700 0.303235 0.330295 0.034 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
N1 C2 1.338(2) . ?
N1 C6 1.3512(19) . ?
C2 H2 0.9500 . ?
C2 C3 1.386(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.393(2) . ?
C6 C7 1.488(2) . ?
C7 C8 1.4966(19) . ?
C7 N14 1.2916(19) . ?
C8 C9 1.394(2) . ?
C8 N13 1.344(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(2) . ?
C12 H12 0.9500 . ?
C12 N13 1.3408(19) . ?
N14 N15 1.3603(18) . ?
N15 H15 0.91(2) . ?
N15 C16 1.387(2) . ?
C16 O17 1.2180(19) . ?
C16 N18 1.361(2) . ?
N18 H18 0.87(2) . ?
N18 C19 1.402(2) . ?
C19 C20 1.395(2) . ?
C19 C24 1.391(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.385(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(2) . ?
C24 H24 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
C2 N1 C6 117.71(13) . . ?
N1 C2 H2 118.1 . . ?
N1 C2 C3 123.81(14) . . ?
C3 C2 H2 118.1 . . ?
C2 C3 H3 121.0 . . ?
C2 C3 C4 118.08(14) . . ?
C4 C3 H3 121.0 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.09(14) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 119.09(14) . . ?
C6 C5 H5 120.5 . . ?
N1 C6 C5 122.14(13) . . ?
N1 C6 C7 117.12(13) . . ?
C5 C6 C7 120.74(13) . . ?
C6 C7 C8 120.26(12) . . ?
N14 C7 C6 127.66(13) . . ?
N14 C7 C8 112.08(12) . . ?
C9 C8 C7 119.88(13) . . ?
N13 C8 C7 117.24(13) . . ?
N13 C8 C9 122.78(13) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 118.96(15) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 120.6 . . ?
C9 C10 C11 118.85(15) . . ?
C11 C10 H10 120.6 . . ?
C10 C11 H11 120.8 . . ?
C10 C11 C12 118.42(14) . . ?
C12 C11 H11 120.8 . . ?
C11 C12 H12 118.1 . . ?
N13 C12 C11 123.73(15) . . ?
N13 C12 H12 118.1 . . ?
C12 N13 C8 117.24(13) . . ?
C7 N14 N15 121.23(13) . . ?
N14 N15 H15 118.0(13) . . ?
N14 N15 C16 119.04(13) . . ?
C16 N15 H15 122.5(13) . . ?
O17 C16 N15 120.45(14) . . ?
O17 C16 N18 126.72(14) . . ?
N18 C16 N15 112.82(13) . . ?
C16 N18 H18 115.2(14) . . ?
C16 N18 C19 128.91(13) . . ?
C19 N18 H18 115.9(14) . . ?
C20 C19 N18 116.89(14) . . ?
C24 C19 N18 123.61(14) . . ?
C24 C19 C20 119.50(14) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.45(15) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.37(15) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 120.5 . . ?
C23 C22 C21 118.98(15) . . ?
C23 C22 H22 120.5 . . ?
C22 C23 H23 119.3 . . ?
C22 C23 C24 121.41(16) . . ?
C24 C23 H23 119.3 . . ?
C19 C24 H24 120.4 . . ?
C23 C24 C19 119.29(15) . . ?
C23 C24 H24 120.4 . . ?

_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_mo_Complex_7
_database_code_depnum_ccdc_archive 'CCDC 1993509'
loop_
_audit_author_name
_audit_author_address
'Krishna K. Damodaran'
;University of Iceland
Iceland
;
_audit_update_record             
;
2020-03-29 deposited with the CCDC.	2020-12-09 downloaded from the CCDC.
;
_audit_creation_date             2019-07-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H15 Cd Cl2 N5 O'
_chemical_formula_sum            'C18 H15 Cd Cl2 N5 O'
_chemical_formula_weight         500.65
_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'
Cd Cd -0.8075 1.2024 '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'

_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                   8.1129(5)
_cell_length_b                   14.5881(8)
_cell_length_c                   15.9877(9)
_cell_angle_alpha                90
_cell_angle_beta                 93.220(2)
_cell_angle_gamma                90
_cell_volume                     1889.19(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9849
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.57
_cell_measurement_theta_min      2.88
_shelx_estimated_absorpt_T_max   0.845
_shelx_estimated_absorpt_T_min   0.653
_exptl_absorpt_coefficient_mu    1.457
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0543 before and 0.0431 after correction. The Ratio of minimum to maximum transmission is 0.8583. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ROD
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            56749
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.587
_diffrn_reflns_theta_min         2.876
_diffrn_ambient_temperature      150.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5451
_reflns_number_total             6321
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         6321
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0189
_refine_ls_restrained_S_all      1.025
_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)+(0.0222P)²+0.5910P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0435
_refine_ls_wR_factor_ref         0.0456
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C00O(H00O), C10(H10), C11(H11),
 N14(H14), N17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd01 Cd 0.43612(2) 0.72577(2) 0.52334(2) 0.01733(3) Uani 1 1 d . . . . .
Cl1 Cl 0.27080(5) 0.85266(3) 0.56630(2) 0.03006(7) Uani 1 1 d . . . . .
N1 N 0.54256(14) 0.78927(7) 0.40128(7) 0.01879(19) Uani 1 1 d . . . . .
Cl2 Cl 0.68266(4) 0.69726(2) 0.61625(2) 0.02235(6) Uani 1 1 d . . . . .
C2 C 0.61540(17) 0.87176(9) 0.40227(9) 0.0230(2) Uani 1 1 d . . . . .
H2 H 0.594869 0.912719 0.446698 0.028 Uiso 1 1 calc R . . . .
C3 C 0.71964(17) 0.90003(9) 0.34119(9) 0.0246(3) Uani 1 1 d . . . . .
H3 H 0.767595 0.959460 0.342960 0.030 Uiso 1 1 calc R . . . .
C4 C 0.75159(16) 0.83912(9) 0.27771(9) 0.0226(2) Uani 1 1 d . . . . .
H4 H 0.824646 0.855725 0.235844 0.027 Uiso 1 1 calc R . . . .
C5 C 0.67622(14) 0.75358(9) 0.27556(8) 0.0176(2) Uani 1 1 d . . . . .
H5 H 0.697077 0.711183 0.232306 0.021 Uiso 1 1 calc R . . . .
C6 C 0.56948(14) 0.73076(8) 0.33777(7) 0.01479(19) Uani 1 1 d . . . . .
C8 C 0.44309(14) 0.58678(8) 0.26284(7) 0.0149(2) Uani 1 1 d . . . . .
C7 C 0.48236(13) 0.64088(8) 0.34011(7) 0.01397(19) Uani 1 1 d . . . . .
C9 C 0.42620(15) 0.62719(9) 0.18395(8) 0.0187(2) Uani 1 1 d . . . . .
H9 H 0.449935 0.690401 0.176939 0.022 Uiso 1 1 calc R . . . .
C00O C 0.35786(18) 0.44717(10) 0.20831(9) 0.0255(3) Uani 1 1 d . . . . .
H00O H 0.332908 0.384357 0.216872 0.031 Uiso 1 1 calc R . . . .
C10 C 0.37423(17) 0.57379(11) 0.11579(8) 0.0252(3) Uani 1 1 d . . . . .
H10 H 0.362501 0.600023 0.061390 0.030 Uiso 1 1 calc R . . . .
C11 C 0.33951(18) 0.48186(11) 0.12759(9) 0.0273(3) Uani 1 1 d . . . . .
H11 H 0.304228 0.443796 0.081807 0.033 Uiso 1 1 calc R . . . .
N12 N 0.40870(14) 0.49733(8) 0.27457(7) 0.0202(2) Uani 1 1 d . . . . .
N13 N 0.43440(12) 0.61920(7) 0.41394(6) 0.01477(17) Uani 1 1 d . . . . .
N14 N 0.35377(12) 0.54036(7) 0.42788(6) 0.01595(18) Uani 1 1 d . . . . .
H14 H 0.348327 0.495906 0.390619 0.019 Uiso 1 1 calc R . . . .
C15 C 0.27976(14) 0.53256(8) 0.50369(7) 0.0150(2) Uani 1 1 d . . . . .
O16 O 0.28728(11) 0.59424(6) 0.55698(6) 0.01834(16) Uani 1 1 d . . . . .
N17 N 0.20120(13) 0.45193(7) 0.51029(7) 0.01726(18) Uani 1 1 d . . . . .
H17 H 0.206127 0.415333 0.466739 0.021 Uiso 1 1 calc R . . . .
C18 C 0.11214(14) 0.41733(8) 0.57659(8) 0.0160(2) Uani 1 1 d . . . . .
C19 C 0.03315(15) 0.33327(9) 0.56145(8) 0.0198(2) Uani 1 1 d . . . . .
H19 H 0.038932 0.304082 0.508573 0.024 Uiso 1 1 calc R . . . .
C20 C -0.05386(16) 0.29259(10) 0.62407(10) 0.0243(3) Uani 1 1 d . . . . .
H20 H -0.107603 0.235511 0.613787 0.029 Uiso 1 1 calc R . . . .
C21 C -0.06280(16) 0.33463(10) 0.70131(9) 0.0255(3) Uani 1 1 d . . . . .
H21 H -0.120763 0.306107 0.744284 0.031 Uiso 1 1 calc R . . . .
C22 C 0.01329(17) 0.41845(11) 0.71543(9) 0.0253(3) Uani 1 1 d . . . . .
H22 H 0.005224 0.447851 0.768060 0.030 Uiso 1 1 calc R . . . .
C23 C 0.10177(16) 0.46062(10) 0.65365(8) 0.0220(2) Uani 1 1 d . . . . .
H23 H 0.154150 0.518053 0.664081 0.026 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
Cd01 Cl1 2.4085(3) . ?
Cd01 N1 2.3668(11) . ?
Cd01 Cl2 2.4589(4) . ?
Cd01 N13 2.3396(10) . ?
Cd01 O16 2.3457(9) . ?
N1 C2 1.3404(16) . ?
N1 C6 1.3535(15) . ?
C2 H2 0.9500 . ?
C2 C3 1.3898(18) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.3892(17) . ?
C5 H5 0.9500 . ?
C5 C6 1.3953(15) . ?
C6 C7 1.4910(16) . ?
C8 C7 1.4853(16) . ?
C8 C9 1.3920(16) . ?
C8 N12 1.3497(16) . ?
C7 N13 1.3025(14) . ?
C9 H9 0.9500 . ?
C9 C10 1.3858(18) . ?
C00O H00O 0.9500 . ?
C00O C11 1.386(2) . ?
C00O N12 1.3337(17) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(2) . ?
C11 H11 0.9500 . ?
N13 N14 1.3478(13) . ?
N14 H14 0.8800 . ?
N14 C15 1.3872(14) . ?
C15 O16 1.2383(14) . ?
C15 N17 1.3449(15) . ?
N17 H17 0.8800 . ?
N17 C18 1.4095(15) . ?
C18 C19 1.3984(17) . ?
C18 C23 1.3912(18) . ?
C19 H19 0.9500 . ?
C19 C20 1.3901(17) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.3960(17) . ?
C23 H23 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
Cl1 Cd01 Cl2 113.886(13) . . ?
N1 Cd01 Cl1 99.74(3) . . ?
N1 Cd01 Cl2 104.02(3) . . ?
N13 Cd01 Cl1 138.06(3) . . ?
N13 Cd01 N1 68.33(4) . . ?
N13 Cd01 Cl2 108.04(3) . . ?
N13 Cd01 O16 69.29(3) . . ?
O16 Cd01 Cl1 105.14(2) . . ?
O16 Cd01 N1 136.52(3) . . ?
O16 Cd01 Cl2 97.75(2) . . ?
C2 N1 Cd01 121.51(9) . . ?
C2 N1 C6 119.04(11) . . ?
C6 N1 Cd01 116.96(8) . . ?
N1 C2 H2 118.5 . . ?
N1 C2 C3 122.91(13) . . ?
C3 C2 H2 118.5 . . ?
C2 C3 H3 120.9 . . ?
C4 C3 C2 118.10(12) . . ?
C4 C3 H3 120.9 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.63(12) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.12(12) . . ?
C6 C5 H5 120.4 . . ?
N1 C6 C5 121.13(11) . . ?
N1 C6 C7 116.04(10) . . ?
C5 C6 C7 122.80(11) . . ?
C9 C8 C7 122.29(11) . . ?
N12 C8 C7 115.75(11) . . ?
N12 C8 C9 121.64(11) . . ?
C8 C7 C6 121.75(10) . . ?
N13 C7 C6 113.73(10) . . ?
N13 C7 C8 124.32(11) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 118.99(12) . . ?
C10 C9 H9 120.5 . . ?
C11 C00O H00O 118.3 . . ?
N12 C00O H00O 118.3 . . ?
N12 C00O C11 123.46(13) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.48(13) . . ?
C11 C10 H10 120.3 . . ?
C00O C11 H11 121.0 . . ?
C10 C11 C00O 117.91(13) . . ?
C10 C11 H11 121.0 . . ?
C00O N12 C8 118.51(12) . . ?
C7 N13 Cd01 121.78(8) . . ?
C7 N13 N14 121.97(10) . . ?
N14 N13 Cd01 115.22(7) . . ?
N13 N14 H14 121.6 . . ?
N13 N14 C15 116.89(10) . . ?
C15 N14 H14 121.6 . . ?
O16 C15 N14 122.32(11) . . ?
O16 C15 N17 125.93(11) . . ?
N17 C15 N14 111.75(10) . . ?
C15 O16 Cd01 116.28(7) . . ?
C15 N17 H17 115.2 . . ?
C15 N17 C18 129.60(11) . . ?
C18 N17 H17 115.2 . . ?
C19 C18 N17 115.66(11) . . ?
C23 C18 N17 124.23(11) . . ?
C23 C18 C19 120.10(11) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.73(13) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.51(13) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.48(12) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.12(13) . . ?
C23 C22 H22 119.4 . . ?
C18 C23 C22 119.05(13) . . ?
C18 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?

_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_Complex_4
_database_code_depnum_ccdc_archive 'CCDC 1993507'
loop_
_audit_author_name
_audit_author_address
'Krishna K. Damodaran'
;University of Iceland
Iceland
;
_audit_update_record             
;
2020-03-29 deposited with the CCDC.	2020-12-09 downloaded from the CCDC.
;
_audit_creation_date             2020-03-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H26 Cd N8 O2'
_chemical_formula_sum            'C36 H26 Cd N8 O2'
_chemical_formula_weight         715.05
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   15.3928(10)
_cell_length_b                   10.6783(7)
_cell_length_c                   19.4846(12)
_cell_angle_alpha                90
_cell_angle_beta                 96.349(2)
_cell_angle_gamma                90
_cell_volume                     3183.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9849
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      72.21
_cell_measurement_theta_min      3.88
_shelx_estimated_absorpt_T_max   0.719
_shelx_estimated_absorpt_T_min   0.402
_exptl_absorpt_coefficient_mu    5.874
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0984 before and 0.0581 after correction. The Ratio of minimum to maximum transmission is 0.6783. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            64208
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.271
_diffrn_reflns_theta_min         3.875
_diffrn_ambient_temperature      295.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5831
_reflns_number_total             6238
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6238
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0278
_refine_ls_restrained_S_all      1.050
_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)+(0.0292P)²+1.8204P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0688
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C12(H12), C11(H11),
 C19(H19), C18(H18), C20(H20), C21(H21), C22(H22), C25(H25), C26(H26), C27(H27),
  C28(H28), C32(H32), C33(H33), C34(H34), C35(H35), C41(H41), C42(H42),
 C43(H43), C44(H44), C45(H45)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Cd1 Cd 0.54017(2) 0.50801(2) 0.67944(2) 0.04496(6) Uani 1 1 d . . . . .
N1 N 0.39966(12) 0.59322(17) 0.69792(9) 0.0487(4) Uani 1 1 d . . . . .
C2 C 0.35204(18) 0.5618(3) 0.74870(12) 0.0640(6) Uani 1 1 d . . . . .
H2 H 0.377678 0.511113 0.784110 0.077 Uiso 1 1 calc R . . . .
C3 C 0.2678(2) 0.6002(3) 0.75140(15) 0.0766(8) Uani 1 1 d . . . . .
H3 H 0.236610 0.575263 0.787318 0.092 Uiso 1 1 calc R . . . .
C4 C 0.23057(19) 0.6762(3) 0.69985(16) 0.0797(8) Uani 1 1 d . . . . .
H4 H 0.173392 0.704101 0.700299 0.096 Uiso 1 1 calc R . . . .
C5 C 0.27850(16) 0.7114(3) 0.64704(14) 0.0630(6) Uani 1 1 d . . . . .
H5 H 0.254217 0.763966 0.611977 0.076 Uiso 1 1 calc R . . . .
C7 C 0.41752(12) 0.69728(18) 0.59072(10) 0.0404(4) Uani 1 1 d . . . . .
C6 C 0.36314(13) 0.66738(19) 0.64703(10) 0.0438(4) Uani 1 1 d . . . . .
C8 C 0.39695(13) 0.80664(19) 0.54461(11) 0.0444(4) Uani 1 1 d . . . . .
C9 C 0.39503(16) 0.7991(2) 0.47374(12) 0.0572(6) Uani 1 1 d . . . . .
H9 H 0.400252 0.722298 0.452011 0.069 Uiso 1 1 calc R . . . .
C10 C 0.38513(19) 0.9087(3) 0.43592(15) 0.0760(8) Uani 1 1 d . . . . .
H10 H 0.383827 0.907270 0.388093 0.091 Uiso 1 1 calc R . . . .
N13 N 0.38575(16) 0.91353(19) 0.57793(11) 0.0668(6) Uani 1 1 d . . . . .
C12 C 0.3765(3) 1.0171(3) 0.5399(2) 0.0895(10) Uani 1 1 d . . . . .
H12 H 0.369070 1.092545 0.562341 0.107 Uiso 1 1 calc R . . . .
C11 C 0.3773(2) 1.0195(3) 0.4701(2) 0.0910(11) Uani 1 1 d . . . . .
H11 H 0.372574 1.094942 0.446057 0.109 Uiso 1 1 calc R . . . .
N14 N 0.48526(10) 0.62705(15) 0.58758(8) 0.0384(3) Uani 1 1 d . . . . .
N15 N 0.53925(10) 0.64981(16) 0.53764(8) 0.0409(4) Uani 1 1 d . . . . .
C17 C 0.67013(14) 0.5928(2) 0.49223(10) 0.0463(5) Uani 1 1 d . . . . .
C16 C 0.60964(13) 0.57658(19) 0.54629(10) 0.0412(4) Uani 1 1 d . . . . .
C19 C 0.8112(2) 0.5668(4) 0.45324(18) 0.0963(11) Uani 1 1 d . . . . .
H19 H 0.868827 0.539547 0.461201 0.116 Uiso 1 1 calc R . . . .
C18 C 0.75524(18) 0.5507(3) 0.50360(14) 0.0747(8) Uani 1 1 d . . . . .
H18 H 0.775061 0.511615 0.545035 0.090 Uiso 1 1 calc R . . . .
C20 C 0.7818(2) 0.6229(3) 0.39167(16) 0.0815(9) Uani 1 1 d . . . . .
H20 H 0.819428 0.632892 0.357888 0.098 Uiso 1 1 calc R . . . .
C21 C 0.69769(18) 0.6639(3) 0.37982(13) 0.0629(6) Uani 1 1 d . . . . .
H21 H 0.678091 0.701717 0.337951 0.075 Uiso 1 1 calc R . . . .
C22 C 0.64150(15) 0.6496(2) 0.42972(10) 0.0484(5) Uani 1 1 d . . . . .
H22 H 0.584218 0.678182 0.421457 0.058 Uiso 1 1 calc R . . . .
O23 O 0.63031(11) 0.49942(14) 0.59489(8) 0.0546(4) Uani 1 1 d . . . . .
N24 N 0.62044(13) 0.67961(19) 0.73386(9) 0.0562(5) Uani 1 1 d . . . . .
C25 C 0.6490(2) 0.7775(3) 0.70057(13) 0.0755(8) Uani 1 1 d . . . . .
H25 H 0.633147 0.783144 0.653218 0.091 Uiso 1 1 calc R . . . .
C26 C 0.7005(2) 0.8706(3) 0.73197(14) 0.0815(9) Uani 1 1 d . . . . .
H26 H 0.718626 0.937842 0.706787 0.098 Uiso 1 1 calc R . . . .
C27 C 0.72434(18) 0.8611(3) 0.80160(14) 0.0746(8) Uani 1 1 d . . . . .
H27 H 0.759521 0.922054 0.824650 0.090 Uiso 1 1 calc R . . . .
C28 C 0.69565(16) 0.7602(3) 0.83727(12) 0.0611(6) Uani 1 1 d . . . . .
H28 H 0.711757 0.752599 0.884512 0.073 Uiso 1 1 calc R . . . .
C29 C 0.64270(13) 0.6703(2) 0.80240(10) 0.0478(5) Uani 1 1 d . . . . .
C30 C 0.61186(14) 0.5570(2) 0.83643(10) 0.0471(5) Uani 1 1 d . . . . .
C31 C 0.61266(16) 0.5547(3) 0.91331(11) 0.0569(6) Uani 1 1 d . . . . .
C32 C 0.6439(2) 0.4541(3) 0.95283(15) 0.0824(9) Uani 1 1 d . . . . .
H32 H 0.666761 0.384045 0.932880 0.099 Uiso 1 1 calc R . . . .
C33 C 0.6400(3) 0.4614(5) 1.02427(19) 0.1120(15) Uani 1 1 d . . . . .
H33 H 0.661758 0.396518 1.053070 0.134 Uiso 1 1 calc R . . . .
C34 C 0.6039(3) 0.5644(5) 1.05098(17) 0.1185(17) Uani 1 1 d . . . . .
H34 H 0.599452 0.569976 1.098092 0.142 Uiso 1 1 calc R . . . .
C35 C 0.5748(3) 0.6582(4) 1.00808(15) 0.1006(12) Uani 1 1 d . . . . .
H35 H 0.550226 0.728025 1.027001 0.121 Uiso 1 1 calc R . . . .
N36 N 0.57914(17) 0.6566(2) 0.94009(11) 0.0743(6) Uani 1 1 d . . . . .
N37 N 0.58446(12) 0.46761(18) 0.79465(9) 0.0485(4) Uani 1 1 d . . . . .
N38 N 0.56098(13) 0.35594(18) 0.82010(9) 0.0528(4) Uani 1 1 d . . . . .
C39 C 0.53138(14) 0.2795(2) 0.76690(11) 0.0481(5) Uani 1 1 d . . . . .
C40 C 0.51538(14) 0.1474(2) 0.78762(11) 0.0467(5) Uani 1 1 d . . . . .
C41 C 0.47835(16) 0.0633(2) 0.73920(13) 0.0560(5) Uani 1 1 d . . . . .
H41 H 0.462388 0.089857 0.694106 0.067 Uiso 1 1 calc R . . . .
C42 C 0.46472(18) -0.0595(3) 0.75681(16) 0.0688(7) Uani 1 1 d . . . . .
H42 H 0.438954 -0.114797 0.723743 0.083 Uiso 1 1 calc R . . . .
C43 C 0.48890(18) -0.1006(3) 0.82280(16) 0.0704(7) Uani 1 1 d . . . . .
H43 H 0.480325 -0.183893 0.834309 0.084 Uiso 1 1 calc R . . . .
C44 C 0.5255(2) -0.0192(3) 0.87140(16) 0.0701(7) Uani 1 1 d . . . . .
H44 H 0.541767 -0.047312 0.916158 0.084 Uiso 1 1 calc R . . . .
C45 C 0.53884(17) 0.1057(2) 0.85490(13) 0.0606(6) Uani 1 1 d . . . . .
H45 H 0.563270 0.160881 0.888566 0.073 Uiso 1 1 calc R . . . .
O46 O 0.51691(13) 0.30630(16) 0.70369(8) 0.0665(5) Uani 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
Cd1 N1 2.4100(18) . ?
Cd1 N14 2.2801(15) . ?
Cd1 O23 2.2700(16) . ?
Cd1 N24 2.3914(19) . ?
Cd1 N37 2.3134(18) . ?
Cd1 O46 2.2423(17) . ?
N1 C2 1.337(3) . ?
N1 C6 1.343(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.367(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.367(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.385(3) . ?
C7 C6 1.487(3) . ?
C7 C8 1.486(3) . ?
C7 N14 1.291(2) . ?
C8 C9 1.380(3) . ?
C8 N13 1.334(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.383(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.369(5) . ?
N13 C12 1.330(4) . ?
C12 H12 0.9300 . ?
C12 C11 1.362(5) . ?
C11 H11 0.9300 . ?
N14 N15 1.369(2) . ?
N15 C16 1.332(2) . ?
C17 C16 1.491(3) . ?
C17 C18 1.380(3) . ?
C17 C22 1.388(3) . ?
C16 O23 1.269(2) . ?
C19 H19 0.9300 . ?
C19 C18 1.386(4) . ?
C19 C20 1.372(5) . ?
C18 H18 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.362(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.379(3) . ?
C22 H22 0.9300 . ?
N24 C25 1.330(3) . ?
N24 C29 1.345(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.372(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.370(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.380(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.388(3) . ?
C29 C30 1.482(3) . ?
C30 C31 1.497(3) . ?
C30 N37 1.295(3) . ?
C31 C32 1.377(4) . ?
C31 N36 1.335(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.402(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.361(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.350(6) . ?
C35 H35 0.9300 . ?
C35 N36 1.334(3) . ?
N37 N38 1.356(3) . ?
N38 C39 1.358(3) . ?
C39 C40 1.495(3) . ?
C39 O46 1.260(3) . ?
C40 C41 1.379(3) . ?
C40 C45 1.394(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.377(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.371(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.361(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.392(3) . ?
C45 H45 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
N14 Cd1 N1 69.27(6) . . ?
N14 Cd1 N24 92.83(6) . . ?
N14 Cd1 N37 155.45(6) . . ?
O23 Cd1 N1 138.98(5) . . ?
O23 Cd1 N14 69.89(5) . . ?
O23 Cd1 N24 91.46(6) . . ?
O23 Cd1 N37 123.95(6) . . ?
N24 Cd1 N1 94.17(7) . . ?
N37 Cd1 N1 95.65(6) . . ?
N37 Cd1 N24 68.30(6) . . ?
O46 Cd1 N1 99.46(7) . . ?
O46 Cd1 N14 130.31(6) . . ?
O46 Cd1 O23 103.81(6) . . ?
O46 Cd1 N24 136.83(6) . . ?
O46 Cd1 N37 69.71(6) . . ?
C2 N1 Cd1 126.18(16) . . ?
C2 N1 C6 118.4(2) . . ?
C6 N1 Cd1 114.94(13) . . ?
N1 C2 H2 118.2 . . ?
N1 C2 C3 123.6(3) . . ?
C3 C2 H2 118.2 . . ?
C2 C3 H3 120.9 . . ?
C2 C3 C4 118.2(2) . . ?
C4 C3 H3 120.9 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.6(3) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.2(2) . . ?
C6 C5 H5 120.4 . . ?
C8 C7 C6 121.02(17) . . ?
N14 C7 C6 115.71(17) . . ?
N14 C7 C8 123.16(17) . . ?
N1 C6 C5 121.1(2) . . ?
N1 C6 C7 116.60(18) . . ?
C5 C6 C7 122.3(2) . . ?
C9 C8 C7 122.56(19) . . ?
N13 C8 C7 114.12(18) . . ?
N13 C8 C9 123.2(2) . . ?
C8 C9 H9 120.9 . . ?
C8 C9 C10 118.2(2) . . ?
C10 C9 H9 120.9 . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 118.9(3) . . ?
C11 C10 H10 120.5 . . ?
C12 N13 C8 116.9(2) . . ?
N13 C12 H12 118.0 . . ?
N13 C12 C11 124.1(3) . . ?
C11 C12 H12 118.0 . . ?
C10 C11 H11 120.7 . . ?
C12 C11 C10 118.7(3) . . ?
C12 C11 H11 120.7 . . ?
C7 N14 Cd1 121.18(13) . . ?
C7 N14 N15 119.16(16) . . ?
N15 N14 Cd1 117.08(11) . . ?
C16 N15 N14 110.80(15) . . ?
C18 C17 C16 120.3(2) . . ?
C18 C17 C22 119.1(2) . . ?
C22 C17 C16 120.54(19) . . ?
N15 C16 C17 113.90(17) . . ?
O23 C16 N15 127.52(18) . . ?
O23 C16 C17 118.56(18) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C20 C19 C18 120.1(3) . . ?
C17 C18 C19 120.0(3) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.3(3) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.2(2) . . ?
C22 C21 H21 119.9 . . ?
C17 C22 H22 119.9 . . ?
C21 C22 C17 120.3(2) . . ?
C21 C22 H22 119.9 . . ?
C16 O23 Cd1 113.10(13) . . ?
C25 N24 Cd1 124.63(15) . . ?
C25 N24 C29 118.7(2) . . ?
C29 N24 Cd1 116.48(15) . . ?
N24 C25 H25 118.1 . . ?
N24 C25 C26 123.9(2) . . ?
C26 C25 H25 118.1 . . ?
C25 C26 H26 121.1 . . ?
C27 C26 C25 117.8(3) . . ?
C27 C26 H26 121.1 . . ?
C26 C27 H27 120.3 . . ?
C26 C27 C28 119.4(2) . . ?
C28 C27 H27 120.3 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.8(2) . . ?
C29 C28 H28 120.1 . . ?
N24 C29 C28 120.4(2) . . ?
N24 C29 C30 116.45(19) . . ?
C28 C29 C30 123.05(19) . . ?
C29 C30 C31 119.6(2) . . ?
N37 C30 C29 114.74(18) . . ?
N37 C30 C31 125.7(2) . . ?
C32 C31 C30 122.4(3) . . ?
N36 C31 C30 114.7(2) . . ?
N36 C31 C32 122.9(3) . . ?
C31 C32 H32 121.3 . . ?
C31 C32 C33 117.5(4) . . ?
C33 C32 H32 121.3 . . ?
C32 C33 H33 120.4 . . ?
C34 C33 C32 119.2(4) . . ?
C34 C33 H33 120.4 . . ?
C33 C34 H34 120.5 . . ?
C35 C34 C33 119.0(3) . . ?
C35 C34 H34 120.5 . . ?
C34 C35 H35 118.1 . . ?
N36 C35 C34 123.7(4) . . ?
N36 C35 H35 118.1 . . ?
C35 N36 C31 117.6(3) . . ?
C30 N37 Cd1 120.88(15) . . ?
C30 N37 N38 120.00(18) . . ?
N38 N37 Cd1 117.20(14) . . ?
N37 N38 C39 109.26(17) . . ?
N38 C39 C40 114.34(18) . . ?
O46 C39 N38 128.2(2) . . ?
O46 C39 C40 117.5(2) . . ?
C41 C40 C39 119.8(2) . . ?
C41 C40 C45 118.7(2) . . ?
C45 C40 C39 121.5(2) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.8(2) . . ?
C42 C41 H41 119.6 . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.4(3) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 H43 120.1 . . ?
C44 C43 C42 119.8(3) . . ?
C44 C43 H43 120.1 . . ?
C43 C44 H44 119.6 . . ?
C43 C44 C45 120.8(3) . . ?
C45 C44 H44 119.6 . . ?
C40 C45 H45 120.2 . . ?
C44 C45 C40 119.6(2) . . ?
C44 C45 H45 120.2 . . ?
C39 O46 Cd1 114.14(15) . . ?

_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_Complex_2
_database_code_depnum_ccdc_archive 'CCDC 1993506'
loop_
_audit_author_name
_audit_author_address
'Krishna K. Damodaran'
;University of Iceland
Iceland
;
_audit_update_record             
;
2020-03-29 deposited with the CCDC.	2020-12-09 downloaded from the CCDC.
;
_audit_creation_date             2019-07-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H32 Cd2 N8 O6, 2(H2 O)'
_chemical_formula_sum            'C40 H36 Cd2 N8 O8'
_chemical_formula_weight         981.57
_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'
Cd Cd -0.8075 1.2024 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   29.630(2)
_cell_length_b                   29.630(2)
_cell_length_c                   8.9973(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7899.1(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.60
_cell_measurement_theta_min      3.07
_shelx_estimated_absorpt_T_max   0.821
_shelx_estimated_absorpt_T_min   0.671
_exptl_absorpt_coefficient_mu    1.140
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6249
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0856 before and 0.0761 after correction. The Ratio of minimum to maximum transmission is 0.8378. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ROD
_exptl_crystal_F_000             3936
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0865
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            118452
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.650
_diffrn_reflns_theta_min         3.063
_diffrn_ambient_temperature      149.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4772
_reflns_number_total             5572
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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         0.706
_refine_diff_density_min         -1.055
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5572
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0355
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0310P)²+48.5240P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0888
_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.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22)
2.b Idealised Me refined as rotating group:
 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
Cd01 Cd 0.92320(2) 0.47441(2) 0.48316(2) 0.01374(6) Uani 1 1 d . . . . .
N1 N 0.92182(8) 0.55034(9) 0.3985(3) 0.0158(5) Uani 1 1 d . . . . .
C2 C 0.88987(10) 0.58084(11) 0.4288(3) 0.0209(6) Uani 1 1 d . . . . .
H2 H 0.865870 0.572470 0.493109 0.025 Uiso 1 1 calc R . . . .
H28A H 0.7779(14) 0.5107(15) 0.722(5) 0.030(11) Uiso 1 1 d . . . . .
C3 C 0.89024(11) 0.62424(11) 0.3703(4) 0.0236(6) Uani 1 1 d . . . . .
H3 H 0.867031 0.645107 0.394439 0.028 Uiso 1 1 calc R . . . .
C4 C 0.92492(12) 0.63638(11) 0.2766(4) 0.0246(6) Uani 1 1 d . . . . .
H4 H 0.925577 0.665543 0.232754 0.030 Uiso 1 1 calc R . . . .
C5 C 0.95894(11) 0.60539(10) 0.2469(3) 0.0205(6) Uani 1 1 d . . . . .
H5 H 0.983589 0.613365 0.184734 0.025 Uiso 1 1 calc R . . . .
C6 C 0.95646(9) 0.56254(10) 0.3095(3) 0.0140(5) Uani 1 1 d . . . . .
H28B H 0.8010(19) 0.5092(18) 0.594(6) 0.058(17) Uiso 1 1 d . . . . .
C7 C 0.99124(9) 0.52775(9) 0.2821(3) 0.0127(5) Uani 1 1 d . . . . .
C8 C 1.03264(9) 0.53746(9) 0.1927(3) 0.0126(5) Uani 1 1 d . . . . .
C9 C 1.02999(10) 0.54766(10) 0.0424(3) 0.0160(5) Uani 1 1 d . . . . .
H9 H 1.001524 0.550825 -0.005066 0.019 Uiso 1 1 calc R . . . .
C10 C 1.07001(10) 0.55317(10) -0.0377(3) 0.0170(5) Uani 1 1 d . . . . .
H10 H 1.069188 0.560214 -0.140672 0.020 Uiso 1 1 calc R . . . .
C11 C 1.11069(10) 0.54823(10) 0.0347(3) 0.0183(5) Uani 1 1 d . . . . .
H11 H 1.138338 0.551519 -0.017615 0.022 Uiso 1 1 calc R . . . .
C12 C 1.11053(9) 0.53845(10) 0.1846(3) 0.0157(5) Uani 1 1 d . . . . .
H12 H 1.138690 0.535119 0.233878 0.019 Uiso 1 1 calc R . . . .
N13 N 1.07260(8) 0.53339(8) 0.2641(2) 0.0129(4) Uani 1 1 d . . . . .
N14 N 0.98397(8) 0.48788(8) 0.3349(2) 0.0127(4) Uani 1 1 d . . . . .
N15 N 1.01332(8) 0.45404(8) 0.3009(3) 0.0140(4) Uani 1 1 d . . . . .
C16 C 1.00083(9) 0.41507(9) 0.3674(3) 0.0135(5) Uani 1 1 d . . . . .
C17 C 1.02801(9) 0.37543(10) 0.3203(3) 0.0160(5) Uani 1 1 d . . . . .
C18 C 1.05960(11) 0.37836(12) 0.2047(3) 0.0222(6) Uani 1 1 d . . . . .
H18 H 1.065245 0.406691 0.158862 0.027 Uiso 1 1 calc R . . . .
C19 C 1.08274(12) 0.34030(13) 0.1564(4) 0.0303(7) Uani 1 1 d . . . . .
H19 H 1.103833 0.342601 0.077219 0.036 Uiso 1 1 calc R . . . .
C20 C 1.07494(12) 0.29873(12) 0.2242(4) 0.0318(8) Uani 1 1 d . . . . .
H20 H 1.090557 0.272590 0.191125 0.038 Uiso 1 1 calc R . . . .
C21 C 1.04427(13) 0.29569(12) 0.3404(5) 0.0338(8) Uani 1 1 d . . . . .
H21 H 1.039283 0.267480 0.387774 0.041 Uiso 1 1 calc R . . . .
C22 C 1.02085(11) 0.33361(11) 0.3876(4) 0.0244(6) Uani 1 1 d . . . . .
H22 H 0.999723 0.331082 0.466606 0.029 Uiso 1 1 calc R . . . .
O23 O 0.96967(7) 0.41007(7) 0.4615(2) 0.0191(4) Uani 1 1 d . . . . .
O24 O 0.87561(8) 0.43172(9) 0.3237(3) 0.0270(5) Uani 1 1 d . . . . .
C25 C 0.84161(10) 0.44377(11) 0.3945(3) 0.0184(6) Uani 1 1 d . . . . .
C26 C 0.79621(11) 0.42430(14) 0.3558(4) 0.0312(8) Uani 1 1 d . . . . .
H26A H 0.790346 0.428709 0.249560 0.047 Uiso 1 1 calc GR . . . .
H26B H 0.772765 0.439541 0.413914 0.047 Uiso 1 1 calc GR . . . .
H26C H 0.795958 0.391959 0.378585 0.047 Uiso 1 1 calc GR . . . .
O27 O 0.84492(8) 0.47167(9) 0.5013(3) 0.0261(5) Uani 1 1 d . . . . .
O28 O 0.78301(10) 0.52499(9) 0.6412(3) 0.0317(6) Uani 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
Cd01 N1 2.376(3) . ?
Cd01 N13 2.289(2) 9_766 ?
Cd01 N14 2.276(2) . ?
Cd01 O23 2.360(2) . ?
Cd01 O24 2.376(2) . ?
Cd01 C25 2.703(3) . ?
Cd01 O27 2.326(2) . ?
N1 C2 1.337(4) . ?
N1 C6 1.351(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.389(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.377(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(4) . ?
C6 C7 1.479(4) . ?
C7 C8 1.495(4) . ?
C7 N14 1.292(3) . ?
C8 C9 1.388(4) . ?
C8 N13 1.352(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.397(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.378(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.379(4) . ?
C12 H12 0.9500 . ?
C12 N13 1.341(3) . ?
N14 N15 1.362(3) . ?
N15 C16 1.352(4) . ?
C16 C17 1.486(4) . ?
C16 O23 1.261(3) . ?
C17 C18 1.402(4) . ?
C17 C22 1.395(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.390(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.394(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.388(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(5) . ?
C22 H22 0.9500 . ?
O24 C25 1.244(4) . ?
C25 C26 1.505(4) . ?
C25 O27 1.271(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
O28 H28A 0.86(5) . ?
O28 H28B 0.83(6) . ?

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
N1 Cd01 O24 107.48(9) . . ?
N1 Cd01 C25 102.01(9) . . ?
N13 Cd01 N1 114.53(8) 9_766 . ?
N13 Cd01 O23 88.20(8) 9_766 . ?
N13 Cd01 O24 125.32(8) 9_766 . ?
N13 Cd01 C25 107.93(8) 9_766 . ?
N13 Cd01 O27 88.91(8) 9_766 . ?
N14 Cd01 N1 70.10(8) . . ?
N14 Cd01 N13 123.83(8) . 9_766 ?
N14 Cd01 O23 68.39(8) . . ?
N14 Cd01 O24 102.07(8) . . ?
N14 Cd01 C25 126.42(8) . . ?
N14 Cd01 O27 146.72(8) . . ?
O23 Cd01 N1 138.48(8) . . ?
O23 Cd01 O24 82.32(8) . . ?
O23 Cd01 C25 103.08(9) . . ?
O24 Cd01 C25 27.40(8) . . ?
O27 Cd01 N1 92.20(9) . . ?
O27 Cd01 O23 124.01(8) . . ?
O27 Cd01 O24 55.40(8) . . ?
O27 Cd01 C25 28.03(9) . . ?
C2 N1 Cd01 125.9(2) . . ?
C2 N1 C6 118.6(3) . . ?
C6 N1 Cd01 115.50(18) . . ?
N1 C2 H2 118.6 . . ?
N1 C2 C3 122.9(3) . . ?
C3 C2 H2 118.6 . . ?
C2 C3 H3 120.7 . . ?
C4 C3 C2 118.6(3) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.1(3) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.2(3) . . ?
C6 C5 H5 120.4 . . ?
N1 C6 C5 121.6(3) . . ?
N1 C6 C7 116.2(2) . . ?
C5 C6 C7 122.1(3) . . ?
C6 C7 C8 121.8(2) . . ?
N14 C7 C6 117.4(2) . . ?
N14 C7 C8 120.7(2) . . ?
C9 C8 C7 121.3(2) . . ?
N13 C8 C7 116.5(2) . . ?
N13 C8 C9 122.1(3) . . ?
C8 C9 H9 120.7 . . ?
C8 C9 C10 118.7(3) . . ?
C10 C9 H9 120.7 . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 119.1(3) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 H11 120.6 . . ?
C10 C11 C12 118.8(3) . . ?
C12 C11 H11 120.6 . . ?
C11 C12 H12 118.4 . . ?
N13 C12 C11 123.2(3) . . ?
N13 C12 H12 118.4 . . ?
C8 N13 Cd01 121.88(17) . 9_766 ?
C12 N13 Cd01 119.72(18) . 9_766 ?
C12 N13 C8 118.1(2) . . ?
C7 N14 Cd01 120.54(19) . . ?
C7 N14 N15 118.9(2) . . ?
N15 N14 Cd01 120.53(17) . . ?
C16 N15 N14 110.7(2) . . ?
N15 C16 C17 113.6(2) . . ?
O23 C16 N15 126.7(3) . . ?
O23 C16 C17 119.7(3) . . ?
C18 C17 C16 121.6(3) . . ?
C22 C17 C16 119.7(3) . . ?
C22 C17 C18 118.6(3) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.7(3) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.9(3) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.7(3) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.4(3) . . ?
C22 C21 H21 119.8 . . ?
C17 C22 H22 119.7 . . ?
C21 C22 C17 120.7(3) . . ?
C21 C22 H22 119.7 . . ?
C16 O23 Cd01 112.81(18) . . ?
C25 O24 Cd01 91.07(19) . . ?
O24 C25 Cd01 61.53(16) . . ?
O24 C25 C26 119.7(3) . . ?
O24 C25 O27 120.7(3) . . ?
C26 C25 Cd01 175.5(2) . . ?
O27 C25 Cd01 59.30(15) . . ?
O27 C25 C26 119.6(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 O27 Cd01 92.67(18) . . ?
H28A O28 H28B 106(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_Complex_5
_database_code_depnum_ccdc_archive 'CCDC 1993508'
loop_
_audit_author_name
_audit_author_address
'Krishna K. Damodaran'
;University of Iceland
Iceland
;
_audit_update_record             
;
2020-03-29 deposited with the CCDC.	2020-12-09 downloaded from the CCDC.
;
_audit_creation_date             2019-08-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H30 N10 O2 Zn, 2(N O3)'
_chemical_formula_sum            'C36 H30 N12 O8 Zn'
_chemical_formula_weight         824.09
_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                   13.4129(8)
_cell_length_b                   18.8966(12)
_cell_length_c                   15.1602(9)
_cell_angle_alpha                90
_cell_angle_beta                 113.177(2)
_cell_angle_gamma                90
_cell_volume                     3532.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    121(2)
_cell_measurement_theta_max      28.87
_cell_measurement_theta_min      2.94
_shelx_estimated_absorpt_T_max   0.900
_shelx_estimated_absorpt_T_min   0.861
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.7025
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0582 before and 0.0491 after correction. The Ratio of minimum to maximum transmission is 0.9419. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            105076
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.903
_diffrn_reflns_theta_min         2.939
_diffrn_ambient_temperature      120.78
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_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                7355
_reflns_number_total             9280
_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       'SAINT V8.38A (?, 2016)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         9280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0338
_refine_ls_restrained_S_all      1.018
_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)+(0.0372P)²+1.6351P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0794
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C12(H12), C11(H11), C10(H10),
 N15(H15), N17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C26(H26),
  C27(H27), C28(H28), C29(H29), C33(H33), C34(H34), C35(H35), C36(H36),
 N39(H39), N41(H41), C45(H45), C44(H44), C43(H43), C46(H46), C47(H47)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.25106(2) 0.54618(2) 0.72899(2) 0.01262(5) Uani 1 1 d . . . . .
N1 N 0.25410(10) 0.65613(7) 0.75440(9) 0.0147(2) Uani 1 1 d . . . . .
C2 C 0.16740(13) 0.69822(9) 0.71581(12) 0.0191(3) Uani 1 1 d . . . . .
H2 H 0.104921 0.680264 0.665005 0.023 Uiso 1 1 calc R . . . .
C3 C 0.16505(14) 0.76707(9) 0.74700(13) 0.0256(4) Uani 1 1 d . . . . .
H3 H 0.103845 0.796604 0.716007 0.031 Uiso 1 1 calc R . . . .
C4 C 0.25410(14) 0.79153(9) 0.82435(13) 0.0252(4) Uani 1 1 d . . . . .
H4 H 0.254397 0.838133 0.847944 0.030 Uiso 1 1 calc R . . . .
C6 C 0.34244(12) 0.68071(8) 0.82885(10) 0.0143(3) Uani 1 1 d . . . . .
C5 C 0.34301(13) 0.74754(9) 0.86726(12) 0.0200(3) Uani 1 1 d . . . . .
H5 H 0.403425 0.762911 0.922130 0.024 Uiso 1 1 calc R . . . .
C7 C 0.43473(12) 0.63034(8) 0.86801(10) 0.0142(3) Uani 1 1 d . . . . .
C8 C 0.54793(12) 0.65349(8) 0.92541(10) 0.0159(3) Uani 1 1 d . . . . .
C9 C 0.58604(13) 0.72040(9) 0.91525(12) 0.0201(3) Uani 1 1 d . . . . .
H9 H 0.538907 0.754348 0.873030 0.024 Uiso 1 1 calc R . . . .
C12 C 0.71791(13) 0.61937(10) 1.03144(12) 0.0226(3) Uani 1 1 d . . . . .
H12 H 0.764624 0.583974 1.070872 0.027 Uiso 1 1 calc R . . . .
C11 C 0.76117(14) 0.68543(10) 1.02737(12) 0.0260(4) Uani 1 1 d . . . . .
H11 H 0.835384 0.695342 1.064658 0.031 Uiso 1 1 calc R . . . .
C10 C 0.69455(14) 0.73633(10) 0.96829(12) 0.0250(4) Uani 1 1 d . . . . .
H10 H 0.722389 0.781804 0.963796 0.030 Uiso 1 1 calc R . . . .
N13 N 0.61340(11) 0.60332(7) 0.98235(9) 0.0181(3) Uani 1 1 d . . . . .
C16 C 0.42521(12) 0.44539(8) 0.83339(10) 0.0143(3) Uani 1 1 d . . . . .
N15 N 0.47291(10) 0.50975(7) 0.87077(9) 0.0155(3) Uani 1 1 d . . . . .
H15 H 0.541760 0.513817 0.909153 0.019 Uiso 1 1 calc R . . . .
N14 N 0.40511(10) 0.56541(7) 0.84342(9) 0.0136(2) Uani 1 1 d . . . . .
N17 N 0.49284(10) 0.39008(7) 0.86360(9) 0.0148(2) Uani 1 1 d . . . . .
H17 H 0.559816 0.399580 0.903096 0.018 Uiso 1 1 calc R . . . .
C18 C 0.46825(12) 0.31815(8) 0.83888(10) 0.0150(3) Uani 1 1 d . . . . .
C19 C 0.55592(13) 0.27364(9) 0.85140(11) 0.0184(3) Uani 1 1 d . . . . .
H19 H 0.627311 0.292327 0.872768 0.022 Uiso 1 1 calc R . . . .
C20 C 0.53783(14) 0.20174(9) 0.83232(12) 0.0219(3) Uani 1 1 d . . . . .
H20 H 0.597299 0.171241 0.841081 0.026 Uiso 1 1 calc R . . . .
C21 C 0.43350(15) 0.17407(9) 0.80052(12) 0.0233(3) Uani 1 1 d . . . . .
H21 H 0.421571 0.124953 0.787172 0.028 Uiso 1 1 calc R . . . .
C22 C 0.34687(14) 0.21869(9) 0.78842(12) 0.0206(3) Uani 1 1 d . . . . .
H22 H 0.275510 0.199907 0.766703 0.025 Uiso 1 1 calc R . . . .
C23 C 0.36366(13) 0.29075(9) 0.80782(11) 0.0175(3) Uani 1 1 d . . . . .
H23 H 0.304161 0.320992 0.799914 0.021 Uiso 1 1 calc R . . . .
N25 N 0.12014(10) 0.52756(7) 0.77246(9) 0.0141(2) Uani 1 1 d . . . . .
O24 O 0.32908(9) 0.44276(6) 0.77585(8) 0.0166(2) Uani 1 1 d . . . . .
C26 C 0.10329(13) 0.55941(9) 0.84422(11) 0.0177(3) Uani 1 1 d . . . . .
H26 H 0.147932 0.598360 0.875628 0.021 Uiso 1 1 calc R . . . .
C27 C 0.02288(14) 0.53765(10) 0.87456(12) 0.0244(4) Uani 1 1 d . . . . .
H27 H 0.012762 0.561326 0.925699 0.029 Uiso 1 1 calc R . . . .
C28 C -0.04202(14) 0.48097(11) 0.82895(12) 0.0269(4) Uani 1 1 d . . . . .
H28 H -0.096108 0.464162 0.849519 0.032 Uiso 1 1 calc R . . . .
C29 C -0.02708(13) 0.44893(10) 0.75263(12) 0.0219(3) Uani 1 1 d . . . . .
H29 H -0.071775 0.410515 0.719394 0.026 Uiso 1 1 calc R . . . .
C30 C 0.05391(12) 0.47377(8) 0.72564(10) 0.0142(3) Uani 1 1 d . . . . .
C31 C 0.07282(12) 0.44372(8) 0.64301(10) 0.0130(3) Uani 1 1 d . . . . .
C32 C 0.02007(12) 0.37599(8) 0.59806(10) 0.0147(3) Uani 1 1 d . . . . .
C33 C 0.08164(15) 0.31505(9) 0.61380(12) 0.0237(3) Uani 1 1 d . . . . .
H33 H 0.158004 0.316613 0.648458 0.028 Uiso 1 1 calc R . . . .
C34 C 0.02958(17) 0.25154(10) 0.57793(13) 0.0301(4) Uani 1 1 d . . . . .
H34 H 0.069469 0.208607 0.588647 0.036 Uiso 1 1 calc R . . . .
C35 C -0.08118(16) 0.25188(10) 0.52640(12) 0.0286(4) Uani 1 1 d . . . . .
H35 H -0.119271 0.209284 0.500951 0.034 Uiso 1 1 calc R . . . .
C36 C -0.13526(15) 0.31585(10) 0.51277(13) 0.0264(4) Uani 1 1 d . . . . .
H36 H -0.211290 0.315909 0.476137 0.032 Uiso 1 1 calc R . . . .
N37 N -0.08746(11) 0.37767(8) 0.54784(10) 0.0206(3) Uani 1 1 d . . . . .
N38 N 0.14230(10) 0.47884(7) 0.62180(9) 0.0135(2) Uani 1 1 d . . . . .
N39 N 0.17290(10) 0.46172(7) 0.54980(9) 0.0147(2) Uani 1 1 d . . . . .
H39 H 0.145795 0.425735 0.510831 0.018 Uiso 1 1 calc R . . . .
C40 C 0.25161(12) 0.50673(8) 0.54351(10) 0.0134(3) Uani 1 1 d . . . . .
C42 C 0.34596(12) 0.53054(8) 0.43500(10) 0.0139(3) Uani 1 1 d . . . . .
N41 N 0.26987(10) 0.49634(7) 0.46339(9) 0.0147(2) Uani 1 1 d . . . . .
H41 H 0.229155 0.464093 0.423582 0.018 Uiso 1 1 calc R . . . .
C45 C 0.49570(13) 0.58901(9) 0.37004(12) 0.0204(3) Uani 1 1 d . . . . .
H45 H 0.547010 0.608745 0.348153 0.024 Uiso 1 1 calc R . . . .
C44 C 0.41357(14) 0.54533(9) 0.31066(11) 0.0208(3) Uani 1 1 d . . . . .
H44 H 0.408717 0.535258 0.247706 0.025 Uiso 1 1 calc R . . . .
C43 C 0.33854(13) 0.51621(9) 0.34209(11) 0.0180(3) Uani 1 1 d . . . . .
H43 H 0.282287 0.486635 0.300715 0.022 Uiso 1 1 calc R . . . .
C46 C 0.50197(13) 0.60356(8) 0.46212(12) 0.0180(3) Uani 1 1 d . . . . .
H46 H 0.557686 0.633687 0.503050 0.022 Uiso 1 1 calc R . . . .
N50 N 0.10720(11) 0.34594(8) 0.34655(10) 0.0211(3) Uani 1 1 d . . . . .
O49 O 0.07713(13) 0.35734(9) 0.41342(10) 0.0483(5) Uani 1 1 d . . . . .
O48 O 0.29855(8) 0.54987(6) 0.60842(7) 0.0145(2) Uani 1 1 d . . . . .
C47 C 0.42751(12) 0.57446(8) 0.49483(11) 0.0154(3) Uani 1 1 d . . . . .
H47 H 0.432457 0.584595 0.557799 0.018 Uiso 1 1 calc R . . . .
O51 O 0.07559(11) 0.29279(7) 0.29586(10) 0.0335(3) Uani 1 1 d . . . . .
O52 O 0.16906(13) 0.38884(8) 0.33210(11) 0.0425(4) Uani 1 1 d . . . . .
N54 N 0.75140(11) 0.44895(9) 0.93497(10) 0.0236(3) Uani 1 1 d . . . . .
O55 O 0.68796(10) 0.44560(8) 0.97943(9) 0.0296(3) Uani 1 1 d . . . . .
O56 O 0.79176(12) 0.39429(7) 0.91840(10) 0.0347(3) Uani 1 1 d . . . . .
O53 O 0.77236(14) 0.50745(8) 0.91005(11) 0.0419(4) Uani 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 N1 2.1105(13) . ?
Zn1 N14 2.1423(13) . ?
Zn1 N25 2.1336(13) . ?
Zn1 O24 2.1986(11) . ?
Zn1 N38 2.1265(13) . ?
Zn1 O48 2.1606(10) . ?
N1 C2 1.339(2) . ?
N1 C6 1.3569(19) . ?
C2 H2 0.9500 . ?
C2 C3 1.389(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(2) . ?
C6 C5 1.389(2) . ?
C6 C7 1.487(2) . ?
C5 H5 0.9500 . ?
C7 C8 1.488(2) . ?
C7 N14 1.2983(19) . ?
C8 C9 1.395(2) . ?
C8 N13 1.348(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(2) . ?
C12 H12 0.9500 . ?
C12 C11 1.388(2) . ?
C12 N13 1.338(2) . ?
C11 H11 0.9500 . ?
C11 C10 1.377(3) . ?
C10 H10 0.9500 . ?
C16 N15 1.3871(19) . ?
C16 N17 1.3408(19) . ?
C16 O24 1.2412(18) . ?
N15 H15 0.8800 . ?
N15 N14 1.3448(17) . ?
N17 H17 0.8800 . ?
N17 C18 1.4140(19) . ?
C18 C19 1.397(2) . ?
C18 C23 1.392(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.393(2) . ?
C23 H23 0.9500 . ?
N25 C26 1.3381(19) . ?
N25 C30 1.3526(19) . ?
C26 H26 0.9500 . ?
C26 C27 1.391(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.382(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.389(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.385(2) . ?
C30 C31 1.485(2) . ?
C31 C32 1.491(2) . ?
C31 N38 1.2837(18) . ?
C32 C33 1.382(2) . ?
C32 N37 1.3403(19) . ?
C33 H33 0.9500 . ?
C33 C34 1.387(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.380(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.383(3) . ?
C36 H36 0.9500 . ?
C36 N37 1.338(2) . ?
N38 N39 1.3481(16) . ?
N39 H39 0.8800 . ?
N39 C40 1.3878(18) . ?
C40 N41 1.3446(18) . ?
C40 O48 1.2417(17) . ?
C42 N41 1.4108(19) . ?
C42 C43 1.399(2) . ?
C42 C47 1.388(2) . ?
N41 H41 0.8800 . ?
C45 H45 0.9500 . ?
C45 C44 1.387(2) . ?
C45 C46 1.393(2) . ?
C44 H44 0.9500 . ?
C44 C43 1.386(2) . ?
C43 H43 0.9500 . ?
C46 H46 0.9500 . ?
C46 C47 1.391(2) . ?
N50 O49 1.2485(19) . ?
N50 O51 1.2339(18) . ?
N50 O52 1.2397(19) . ?
C47 H47 0.9500 . ?
N54 O55 1.2783(18) . ?
N54 O56 1.2368(19) . ?
N54 O53 1.236(2) . ?

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
N1 Zn1 N14 75.05(5) . . ?
N1 Zn1 N25 93.73(5) . . ?
N1 Zn1 O24 147.51(4) . . ?
N1 Zn1 N38 133.37(5) . . ?
N1 Zn1 O48 97.57(4) . . ?
N14 Zn1 O24 72.80(4) . . ?
N14 Zn1 O48 99.67(4) . . ?
N25 Zn1 N14 115.25(5) . . ?
N25 Zn1 O24 95.66(5) . . ?
N25 Zn1 O48 145.00(4) . . ?
N38 Zn1 N14 150.84(5) . . ?
N38 Zn1 N25 74.75(5) . . ?
N38 Zn1 O24 79.12(4) . . ?
N38 Zn1 O48 73.43(4) . . ?
O48 Zn1 O24 92.33(4) . . ?
C2 N1 Zn1 123.65(11) . . ?
C2 N1 C6 118.96(13) . . ?
C6 N1 Zn1 115.90(10) . . ?
N1 C2 H2 118.7 . . ?
N1 C2 C3 122.69(15) . . ?
C3 C2 H2 118.7 . . ?
C2 C3 H3 120.9 . . ?
C4 C3 C2 118.29(16) . . ?
C4 C3 H3 120.9 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.56(15) . . ?
C5 C4 H4 120.2 . . ?
N1 C6 C5 121.25(14) . . ?
N1 C6 C7 115.47(13) . . ?
C5 C6 C7 123.23(14) . . ?
C4 C5 C6 119.08(15) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C6 C7 C8 122.87(13) . . ?
N14 C7 C6 112.19(13) . . ?
N14 C7 C8 124.91(14) . . ?
C9 C8 C7 122.41(14) . . ?
N13 C8 C7 115.17(14) . . ?
N13 C8 C9 122.22(14) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 C8 118.56(16) . . ?
C10 C9 H9 120.7 . . ?
C11 C12 H12 118.5 . . ?
N13 C12 H12 118.5 . . ?
N13 C12 C11 122.96(16) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 C12 118.78(15) . . ?
C10 C11 H11 120.6 . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.24(16) . . ?
C11 C10 H10 120.4 . . ?
C12 N13 C8 118.20(15) . . ?
N17 C16 N15 113.75(13) . . ?
O24 C16 N15 120.44(14) . . ?
O24 C16 N17 125.79(14) . . ?
C16 N15 H15 122.8 . . ?
N14 N15 C16 114.37(12) . . ?
N14 N15 H15 122.8 . . ?
C7 N14 Zn1 118.78(10) . . ?
C7 N14 N15 123.87(13) . . ?
N15 N14 Zn1 115.89(9) . . ?
C16 N17 H17 116.5 . . ?
C16 N17 C18 127.08(13) . . ?
C18 N17 H17 116.5 . . ?
C19 C18 N17 116.54(14) . . ?
C23 C18 N17 123.10(14) . . ?
C23 C18 C19 120.29(15) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.45(15) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.59(15) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.56(16) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.58(16) . . ?
C23 C22 H22 119.7 . . ?
C18 C23 C22 119.52(15) . . ?
C18 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C26 N25 Zn1 126.86(11) . . ?
C26 N25 C30 118.58(14) . . ?
C30 N25 Zn1 114.35(10) . . ?
C16 O24 Zn1 114.98(10) . . ?
N25 C26 H26 118.8 . . ?
N25 C26 C27 122.48(15) . . ?
C27 C26 H26 118.8 . . ?
C26 C27 H27 120.6 . . ?
C28 C27 C26 118.79(15) . . ?
C28 C27 H27 120.6 . . ?
C27 C28 H28 120.5 . . ?
C27 C28 C29 119.06(16) . . ?
C29 C28 H28 120.5 . . ?
C28 C29 H29 120.5 . . ?
C30 C29 C28 119.05(16) . . ?
C30 C29 H29 120.5 . . ?
N25 C30 C29 121.96(14) . . ?
N25 C30 C31 115.78(13) . . ?
C29 C30 C31 122.26(14) . . ?
C30 C31 C32 120.38(13) . . ?
N38 C31 C30 113.29(13) . . ?
N38 C31 C32 126.15(13) . . ?
C33 C32 C31 119.50(14) . . ?
N37 C32 C31 116.76(14) . . ?
N37 C32 C33 123.65(15) . . ?
C32 C33 H33 120.7 . . ?
C32 C33 C34 118.61(16) . . ?
C34 C33 H33 120.7 . . ?
C33 C34 H34 120.6 . . ?
C35 C34 C33 118.79(17) . . ?
C35 C34 H34 120.6 . . ?
C34 C35 H35 120.9 . . ?
C34 C35 C36 118.24(16) . . ?
C36 C35 H35 120.9 . . ?
C35 C36 H36 117.9 . . ?
N37 C36 C35 124.24(17) . . ?
N37 C36 H36 117.9 . . ?
C36 N37 C32 116.45(15) . . ?
C31 N38 Zn1 117.72(10) . . ?
C31 N38 N39 124.13(13) . . ?
N39 N38 Zn1 115.24(9) . . ?
N38 N39 H39 123.5 . . ?
N38 N39 C40 113.00(12) . . ?
C40 N39 H39 123.5 . . ?
N41 C40 N39 112.73(13) . . ?
O48 C40 N39 120.68(13) . . ?
O48 C40 N41 126.58(14) . . ?
C43 C42 N41 116.43(14) . . ?
C47 C42 N41 123.58(13) . . ?
C47 C42 C43 119.95(14) . . ?
C40 N41 C42 128.29(13) . . ?
C40 N41 H41 115.9 . . ?
C42 N41 H41 115.9 . . ?
C44 C45 H45 120.4 . . ?
C44 C45 C46 119.16(15) . . ?
C46 C45 H45 120.4 . . ?
C45 C44 H44 119.6 . . ?
C43 C44 C45 120.79(15) . . ?
C43 C44 H44 119.6 . . ?
C42 C43 H43 120.1 . . ?
C44 C43 C42 119.72(15) . . ?
C44 C43 H43 120.1 . . ?
C45 C46 H46 119.6 . . ?
C47 C46 C45 120.71(15) . . ?
C47 C46 H46 119.6 . . ?
O51 N50 O49 120.30(15) . . ?
O51 N50 O52 120.80(15) . . ?
O52 N50 O49 118.90(14) . . ?
C40 O48 Zn1 115.02(9) . . ?
C42 C47 C46 119.67(14) . . ?
C42 C47 H47 120.2 . . ?
C46 C47 H47 120.2 . . ?
O56 N54 O55 120.07(16) . . ?
O53 N54 O55 118.96(16) . . ?
O53 N54 O56 120.96(15) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
