# Electronic Supplementary Material (ESI) for Biomaterials Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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 
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data_CC-2
_audit_block_doi                 10.5517/ccdc.csd.cc22d9f7
_database_code_depnum_ccdc_archive 'CCDC 1918448'
loop_
_audit_author_name
_audit_author_address
'SOURABH BERA'
;INDIAN ASSOCIATION FOR THE CULTIVATION OF SCIENCE
India
;
_audit_update_record             
;
2023-01-19 deposited with the CCDC.	2023-06-22 downloaded from the CCDC.
;
_audit_creation_date             2022-08-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H29.92 Cl4 N5 O4 Zn'
_chemical_formula_sum            'C40 H29.92 Cl4 N5 O4 Zn'
_chemical_formula_weight         851.78
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   12.7178(3)
_cell_length_b                   10.0179(2)
_cell_length_c                   15.7221(3)
_cell_angle_alpha                90
_cell_angle_beta                 113.853(2)
_cell_angle_gamma                90
_cell_volume                     1831.99(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6846
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      22.94
_cell_measurement_theta_min      2.66
_shelx_estimated_absorpt_T_max   0.888
_shelx_estimated_absorpt_T_min   0.718
_exptl_absorpt_coefficient_mu    1.013
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0717 before and 0.0479 after correction. The Ratio of minimum to maximum transmission is 0.9105. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             870
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33245
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.482
_diffrn_reflns_theta_min         1.751
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_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                2711
_reflns_number_total             3401
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.868
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         3401
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0401
_refine_ls_restrained_S_all      1.021
_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)+(0.0416P)²+2.1114P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.1007
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C19A) = Uanis(C19)
Uanis(O1) = Uanis(O2)
3. Rigid body (RIGU) restrains
 Zn1, O1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C19)=Sof(C17)=Sof(H17)=1-FVAR(1)
 Sof(C19A)=Sof(C18A)=FVAR(1)
 Sof(H20)=Sof(C21)=1-FVAR(2)
 Sof(H20A)=Sof(C18)=FVAR(2)
 Sof(C15)=Sof(H15)=Sof(C17A)=Sof(H17A)=1-FVAR(3)
 Sof(C15A)=Sof(H15A)=Sof(C16)=Sof(H16)=FVAR(3)
 Fixed Sof: C16A(0.5) H16A(0.5) N3(0.5) H3A(0.5) H3B(0.5)
5.a Riding coordinates:
 N1(H1), C4(H4), C6(H6), C2(H2A,H2B), C7(H7), C11(H11), C12(H12), C13(H13)
5.b Rotating group:
 N3(H3A,H3B)
5.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C15(H15), C17A(H17A), C17(H17), C16A(H16A), C20(H20), C20(H20A),
 C15A(H15A), C16(H16)
;
_atom_sites_solution_hydrogens   mixed
_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
Zn1 Zn 1.000000 0.61691(4) 0.750000 0.03461(15) Uani 1 2 d S TU P A .
Cl1 Cl 0.39761(8) 0.79529(10) 0.39244(7) 0.0639(3) Uani 1 1 d . . . . .
Cl2 Cl 0.71925(8) 0.40798(9) 0.47384(8) 0.0657(3) Uani 1 1 d . . . . .
O1 O 0.87900(17) 0.7657(2) 0.75619(15) 0.0470(4) Uani 1 1 d . U . . .
O2 O 0.86651(17) 0.6908(2) 0.62222(15) 0.0470(4) Uani 1 1 d . . . . .
N1 N 0.6374(2) 0.6842(2) 0.48021(16) 0.0389(6) Uani 1 1 d . . . . .
H1 H 0.675171 0.660497 0.537086 0.047 Uiso 1 1 d R . . . .
N2 N 0.9588(2) 0.4583(3) 0.8156(2) 0.0458(7) Uani 1 1 d . . . . .
C8 C 0.6636(2) 0.8092(3) 0.4515(2) 0.0371(7) Uani 1 1 d . . . . .
C1 C 0.8358(2) 0.7717(3) 0.6693(2) 0.0401(7) Uani 1 1 d . . . . .
C3 C 0.7211(2) 0.9038(3) 0.5202(2) 0.0386(7) Uani 1 1 d . . . . .
C9 C 0.5544(2) 0.5980(3) 0.4225(2) 0.0399(7) Uani 1 1 d . . . . .
C4 C 0.7498(3) 1.0249(3) 0.4927(2) 0.0458(8) Uani 1 1 d . . . . .
H4 H 0.789288 1.088145 0.537609 0.055 Uiso 1 1 d R . . . .
C6 C 0.6629(3) 0.9612(3) 0.3333(2) 0.0491(8) Uani 1 1 d . . . . .
H6 H 0.641771 0.981352 0.270788 0.059 Uiso 1 1 d R . . . .
C2 C 0.7458(3) 0.8766(3) 0.6207(2) 0.0414(7) Uani 1 1 d . . . . .
H2A H 0.769674 0.959544 0.655037 0.050 Uiso 1 1 d R . . . .
H2B H 0.674484 0.849424 0.624247 0.050 Uiso 1 1 d R . . . .
C14 C 0.5791(3) 0.4640(3) 0.4133(2) 0.0479(8) Uani 1 1 d . . . . .
C5 C 0.7212(3) 1.0546(3) 0.3999(2) 0.0513(8) Uani 1 1 d . . . . .
H5 H 0.741513 1.138312 0.382521 0.062 Uiso 1 1 calc R . . . .
C7 C 0.6351(3) 0.8385(3) 0.3585(2) 0.0432(7) Uani 1 1 d . . . . .
H7 H 0.597436 0.775159 0.313209 0.052 Uiso 1 1 d R . . . .
C19 C 0.9859(10) 0.3280(16) 0.7701(7) 0.028(2) Uani 0.461(14) 1 d . . . A 2
C10 C 0.4394(3) 0.6358(4) 0.3751(2) 0.0478(8) Uani 1 1 d . . . . .
C11 C 0.3577(3) 0.5484(5) 0.3182(2) 0.0653(11) Uani 1 1 d . . . . .
H11 H 0.282685 0.577710 0.284976 0.078 Uiso 1 1 d R . . . .
C12 C 0.3865(4) 0.4187(5) 0.3098(3) 0.0717(13) Uani 1 1 d . . . . .
H12 H 0.330512 0.360507 0.271195 0.086 Uiso 1 1 d R . . . .
C13 C 0.4975(4) 0.3739(4) 0.3586(3) 0.0638(11) Uani 1 1 d . . . . .
H13 H 0.516641 0.285231 0.354734 0.077 Uiso 1 1 d R . . . .
C15 C 0.9279(8) 0.436(2) 0.8748(9) 0.050(3) Uani 0.53(4) 1 d . . . A 2
H15 H 0.911914 0.511307 0.904228 0.060 Uiso 0.53(4) 1 calc R . . A 2
C17A C 0.9184(12) 0.256(2) 0.9200(12) 0.040(3) Uani 0.53(4) 1 d . . . A 1
H17A H 0.906595 0.183886 0.954612 0.048 Uiso 0.53(4) 1 calc R . . A 1
C17 C 0.9314(9) 0.1973(14) 0.8727(9) 0.043(3) Uani 0.461(14) 1 d . . . A 2
H17 H 0.921121 0.113321 0.896361 0.052 Uiso 0.461(14) 1 calc R . . A 2
C16A C 0.9003(6) 0.3824(8) 0.9395(5) 0.0404(17) Uani 0.5 1 d . . . A 1
H16A H 0.876292 0.398737 0.988495 0.048 Uiso 0.5 1 calc R . . A 1
C20 C 1.000000 0.0902(4) 0.750000 0.0563(16) Uani 1 2 d S T P . .
H20 H 1.000002 -0.004673 0.750002 0.068 Uiso 0.97(3) 2 calc RS T P B 1
H20A H 1.000001 -0.004673 0.750001 0.068 Uiso 1.03(3) 2 calc RS T P B 2
N3 N 0.9583(5) -0.0085(5) 0.8639(4) 0.0499(14) Uani 0.5 1 d . . . A 1
H3A H 1.026173 -0.043035 0.898315 0.060 Uiso 0.5 1 d GR . . A 1
H3B H 0.924228 0.016331 0.900392 0.060 Uiso 0.5 1 d GR . . A 1
C21 C 0.9741(5) 0.1024(7) 0.8185(5) 0.037(3) Uani 0.484(14) 1 d . . . A 1
C19A C 0.9744(9) 0.3473(10) 0.7996(9) 0.028(2) Uani 0.539(14) 1 d . . . A 1
C18A C 0.9557(8) 0.2293(10) 0.8466(8) 0.036(2) Uani 0.539(14) 1 d . . . A 1
C18 C 0.9684(5) 0.2030(9) 0.7994(6) 0.039(3) Uani 0.516(14) 1 d . . . A 2
C15A C 0.9156(9) 0.4885(15) 0.8904(8) 0.029(3) Uani 0.47(4) 1 d . . . A 1
H15A H 0.899844 0.577303 0.902878 0.034 Uiso 0.47(4) 1 calc R . . A 1
C16 C 0.9112(14) 0.308(3) 0.9083(15) 0.046(4) Uani 0.47(4) 1 d . . . A 2
H16 H 0.885119 0.303602 0.956908 0.055 Uiso 0.47(4) 1 calc R . . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 2.173(2) 2_756 ?
Zn1 O1 2.173(2) . ?
Zn1 O2 2.170(2) 2_756 ?
Zn1 O2 2.170(2) . ?
Zn1 N2 2.074(3) 2_756 ?
Zn1 N2 2.074(3) . ?
Zn1 C1 2.497(3) . ?
Zn1 C1 2.497(3) 2_756 ?
Cl1 C10 1.740(4) . ?
Cl2 C14 1.739(3) . ?
O1 C1 1.251(4) . ?
O2 C1 1.262(4) . ?
N1 H1 0.8598 . ?
N1 C8 1.415(4) . ?
N1 C9 1.381(4) . ?
N2 C19 1.594(13) . ?
N2 C15 1.169(13) . ?
N2 C19A 1.175(10) . ?
N2 C15A 1.515(16) . ?
C8 C3 1.400(4) . ?
C8 C7 1.388(4) . ?
C1 C2 1.514(4) . ?
C3 C4 1.387(4) . ?
C3 C2 1.505(4) . ?
C9 C14 1.399(4) . ?
C9 C10 1.399(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.385(5) . ?
C6 H6 0.9298 . ?
C6 C5 1.377(5) . ?
C6 C7 1.380(5) . ?
C2 H2A 0.9702 . ?
C2 H2B 0.9703 . ?
C14 C13 1.382(5) . ?
C5 H5 0.9500 . ?
C7 H7 0.9297 . ?
C19 C19 0.84(2) 2_756 ?
C19 C18 1.383(17) . ?
C19 C18 1.900(14) 2_756 ?
C10 C11 1.376(5) . ?
C11 H11 0.9311 . ?
C11 C12 1.371(6) . ?
C12 H12 0.9302 . ?
C12 C13 1.382(6) . ?
C13 H13 0.9294 . ?
C15 H15 0.9500 . ?
C15 C16 1.429(18) . ?
C17A H17A 0.9500 . ?
C17A C16A 1.35(2) . ?
C17A C18A 1.44(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.411(13) . ?
C17 C16 1.32(3) . ?
C16A H16A 0.9500 . ?
C16A C15A 1.373(15) . ?
C20 H20 0.9500 . ?
C20 H20A 0.9500 . ?
C20 C21 1.253(7) . ?
C20 C21 1.253(7) 2_756 ?
C20 C18 1.515(10) 2_756 ?
C20 C18 1.515(10) . ?
N3 H3A 0.8824 . ?
N3 H3B 0.8829 . ?
N3 C21 1.379(10) . ?
C21 C18A 1.396(12) . ?
C19A C19A 1.92(3) 2_756 ?
C19A C18A 1.46(2) . ?
C18 C18 2.02(2) 2_756 ?
C15A H15A 0.9500 . ?
C16 H16 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
O1 Zn1 O1 93.36(12) . 2_756 ?
O1 Zn1 C1 30.07(9) 2_756 2_756 ?
O1 Zn1 C1 90.75(9) 2_756 . ?
O1 Zn1 C1 90.75(9) . 2_756 ?
O1 Zn1 C1 30.07(9) . . ?
O2 Zn1 O1 60.29(8) . . ?
O2 Zn1 O1 91.59(8) . 2_756 ?
O2 Zn1 O1 91.59(8) 2_756 . ?
O2 Zn1 O1 60.29(8) 2_756 2_756 ?
O2 Zn1 O2 140.13(12) 2_756 . ?
O2 Zn1 C1 116.06(9) . 2_756 ?
O2 Zn1 C1 116.06(9) 2_756 . ?
O2 Zn1 C1 30.35(9) 2_756 2_756 ?
O2 Zn1 C1 30.35(9) . . ?
N2 Zn1 O1 100.20(10) . . ?
N2 Zn1 O1 150.92(9) . 2_756 ?
N2 Zn1 O1 100.20(10) 2_756 2_756 ?
N2 Zn1 O1 150.92(9) 2_756 . ?
N2 Zn1 O2 93.50(9) . 2_756 ?
N2 Zn1 O2 117.47(9) 2_756 2_756 ?
N2 Zn1 O2 93.50(9) 2_756 . ?
N2 Zn1 O2 117.47(9) . . ?
N2 Zn1 N2 80.02(18) . 2_756 ?
N2 Zn1 C1 113.63(10) 2_756 2_756 ?
N2 Zn1 C1 123.42(10) 2_756 . ?
N2 Zn1 C1 113.63(10) . . ?
N2 Zn1 C1 123.42(10) . 2_756 ?
C1 Zn1 C1 103.20(13) . 2_756 ?
C1 O1 Zn1 89.44(18) . . ?
C1 O2 Zn1 89.31(17) . . ?
C8 N1 H1 118.1 . . ?
C9 N1 H1 117.8 . . ?
C9 N1 C8 124.0(2) . . ?
C19 N2 Zn1 105.0(5) . . ?
C15 N2 Zn1 141.1(12) . . ?
C15 N2 C19 113.8(12) . . ?
C19A N2 Zn1 121.3(7) . . ?
C19A N2 C15A 120.0(9) . . ?
C15A N2 Zn1 118.5(5) . . ?
C3 C8 N1 118.0(3) . . ?
C7 C8 N1 121.9(3) . . ?
C7 C8 C3 120.1(3) . . ?
O1 C1 Zn1 60.49(15) . . ?
O1 C1 O2 120.4(3) . . ?
O1 C1 C2 119.6(3) . . ?
O2 C1 Zn1 60.34(14) . . ?
O2 C1 C2 120.0(3) . . ?
C2 C1 Zn1 173.8(2) . . ?
C8 C3 C2 120.7(3) . . ?
C4 C3 C8 118.2(3) . . ?
C4 C3 C2 121.1(3) . . ?
N1 C9 C14 121.6(3) . . ?
N1 C9 C10 122.5(3) . . ?
C14 C9 C10 115.8(3) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.8(3) . . ?
C5 C4 H4 119.0 . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C7 120.5(3) . . ?
C7 C6 H6 120.0 . . ?
C1 C2 H2A 108.1 . . ?
C1 C2 H2B 108.0 . . ?
C3 C2 C1 116.7(3) . . ?
C3 C2 H2A 108.4 . . ?
C3 C2 H2B 107.9 . . ?
H2A C2 H2B 107.3 . . ?
C9 C14 Cl2 118.4(2) . . ?
C13 C14 Cl2 118.4(3) . . ?
C13 C14 C9 123.2(3) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.2(3) . . ?
C6 C5 H5 120.4 . . ?
C8 C7 H7 119.8 . . ?
C6 C7 C8 120.2(3) . . ?
C6 C7 H7 120.0 . . ?
N2 C19 C18 166.1(9) . 2_756 ?
C19 C19 N2 124.9(5) 2_756 . ?
C19 C19 C18 115.1(6) 2_756 . ?
C19 C19 C18 41.2(5) 2_756 2_756 ?
C18 C19 N2 119.9(8) . . ?
C18 C19 C18 73.9(10) . 2_756 ?
C9 C10 Cl1 119.0(3) . . ?
C11 C10 Cl1 119.2(3) . . ?
C11 C10 C9 121.7(4) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.4(4) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.5(3) . . ?
C13 C12 H12 119.9 . . ?
C14 C13 H13 121.0 . . ?
C12 C13 C14 118.4(4) . . ?
C12 C13 H13 120.7 . . ?
N2 C15 H15 116.1 . . ?
N2 C15 C16 127.8(19) . . ?
C16 C15 H15 116.1 . . ?
C16A C17A H17A 120.1 . . ?
C16A C17A C18A 119.9(14) . . ?
C18A C17A H17A 120.0 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(14) . . ?
C17A C16A H16A 119.2 . . ?
C17A C16A C15A 121.6(9) . . ?
C15A C16A H16A 119.2 . . ?
C21 C20 H20 95.6 2_756 . ?
C21 C20 H20 95.6 . . ?
C21 C20 C21 168.8(8) 2_756 . ?
C21 C20 C18 125.8(6) . 2_756 ?
C21 C20 C18 43.1(4) 2_756 2_756 ?
C18 C20 H20A 138.3 2_756 . ?
C18 C20 H20A 138.3 . . ?
C18 C20 C18 83.5(7) 2_756 . ?
H3A N3 H3B 109.2 . . ?
C21 N3 H3A 108.8 . . ?
C21 N3 H3B 108.7 . . ?
C20 C21 N3 120.7(6) . . ?
C20 C21 C18A 119.8(9) . . ?
N3 C21 C18A 119.5(8) . . ?
N2 C19A C19A 108.5(7) . 2_756 ?
N2 C19A C18A 125.5(13) . . ?
C18A C19A C19A 126.0(7) . 2_756 ?
C17A C18A C19A 115.5(11) . . ?
C21 C18A C17A 125.0(14) . . ?
C21 C18A C19A 119.6(13) . . ?
C19 C18 C17 117.5(10) . . ?
C19 C18 C20 113.1(8) . . ?
C19 C18 C18 41.2(5) 2_756 2_756 ?
C19 C18 C18 64.8(6) . 2_756 ?
C17 C18 C20 129.3(7) . . ?
C17 C18 C18 175.7(8) . 2_756 ?
C20 C18 C19 89.5(6) . 2_756 ?
C20 C18 C18 48.3(3) . 2_756 ?
N2 C15A H15A 121.3 . . ?
C16A C15A N2 117.4(13) . . ?
C16A C15A H15A 121.3 . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.0(19) . . ?
C17 C16 H16 119.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C1 O2 7.3(3) . . . . ?
Zn1 O1 C1 C2 -172.9(3) . . . . ?
Zn1 O2 C1 O1 -7.4(3) . . . . ?
Zn1 O2 C1 C2 172.9(3) . . . . ?
Zn1 N2 C19 C19 3(2) . . . 2_756 ?
Zn1 N2 C19 C18 4(3) . . . 2_756 ?
Zn1 N2 C19 C18 179.5(7) . . . . ?
Zn1 N2 C15 C16 -176.7(10) . . . . ?
Zn1 N2 C19A C19A -5.5(11) . . . 2_756 ?
Zn1 N2 C19A C18A 175.6(6) . . . . ?
Zn1 N2 C15A C16A -173.4(5) . . . . ?
Cl1 C10 C11 C12 -174.3(3) . . . . ?
Cl2 C14 C13 C12 -179.3(3) . . . . ?
O1 C1 C2 C3 163.8(3) . . . . ?
O2 C1 C2 C3 -16.5(4) . . . . ?
N1 C8 C3 C4 178.2(3) . . . . ?
N1 C8 C3 C2 -4.6(4) . . . . ?
N1 C8 C7 C6 -179.4(3) . . . . ?
N1 C9 C14 Cl2 -2.0(4) . . . . ?
N1 C9 C14 C13 177.9(3) . . . . ?
N1 C9 C10 Cl1 -2.4(4) . . . . ?
N1 C9 C10 C11 -179.8(3) . . . . ?
N2 C19 C18 C19 -177(3) . . . 2_756 ?
N2 C19 C18 C17 -2.8(13) . . . . ?
N2 C19 C18 C20 -179.2(6) . . . . ?
N2 C19 C18 C18 -178.8(10) . . . 2_756 ?
N2 C15 C16 C17 0(2) . . . . ?
N2 C19A C18A C17A -2.0(14) . . . . ?
N2 C19A C18A C21 177.9(8) . . . . ?
C8 N1 C9 C14 127.7(3) . . . . ?
C8 N1 C9 C10 -57.1(4) . . . . ?
C8 C3 C4 C5 1.3(4) . . . . ?
C8 C3 C2 C1 70.4(4) . . . . ?
C3 C8 C7 C6 -0.2(4) . . . . ?
C3 C4 C5 C6 -0.2(5) . . . . ?
C9 N1 C8 C3 160.3(3) . . . . ?
C9 N1 C8 C7 -20.5(4) . . . . ?
C9 C14 C13 C12 0.8(5) . . . . ?
C9 C10 C11 C12 3.0(5) . . . . ?
C4 C3 C2 C1 -112.5(3) . . . . ?
C2 C3 C4 C5 -175.9(3) . . . . ?
C14 C9 C10 Cl1 173.1(2) . . . . ?
C14 C9 C10 C11 -4.2(5) . . . . ?
C5 C6 C7 C8 1.3(5) . . . . ?
C7 C8 C3 C4 -1.1(4) . . . . ?
C7 C8 C3 C2 176.1(3) . . . . ?
C7 C6 C5 C4 -1.1(5) . . . . ?
C19 N2 C15 C16 -0.9(14) . . . . ?
C19 C19 C18 C17 174.3(18) 2_756 . . . ?
C19 C19 C18 C20 -2(2) 2_756 . . . ?
C19 C19 C18 C18 -1.6(18) 2_756 . . 2_756 ?
C10 C9 C14 Cl2 -177.6(2) . . . . ?
C10 C9 C14 C13 2.3(5) . . . . ?
C10 C11 C12 C13 0.4(6) . . . . ?
C11 C12 C13 C14 -2.2(6) . . . . ?
C15 N2 C19 C19 -175(2) . . . 2_756 ?
C15 N2 C19 C18 2.2(11) . . . . ?
C15 N2 C19 C18 -173(3) . . . 2_756 ?
C17A C16A C15A N2 -2.5(13) . . . . ?
C16A C17A C18A C21 -178.2(9) . . . . ?
C16A C17A C18A C19A 1.7(16) . . . . ?
C20 C21 C18A C17A 175.7(8) . . . . ?
C20 C21 C18A C19A -4.1(10) . . . . ?
N3 C21 C18A C17A -1.2(12) . . . . ?
N3 C21 C18A C19A 178.9(7) . . . . ?
C21 C20 C21 N3 -179.3(5) 2_756 . . . ?
C21 C20 C21 C18A 3.7(6) 2_756 . . . ?
C19A N2 C15A C16A 2.3(10) . . . . ?
C19A C19A C18A C17A 179.2(11) 2_756 . . . ?
C19A C19A C18A C21 -0.9(14) 2_756 . . . ?
C18A C17A C16A C15A 0.5(16) . . . . ?
C18 C19 C18 C19 1.6(18) 2_756 . . 2_756 ?
C18 C19 C18 C17 175.9(9) 2_756 . . . ?
C18 C19 C18 C20 -0.4(4) 2_756 . . . ?
C18 C17 C16 C15 -1(2) . . . . ?
C18 C20 C18 C19 -0.3(4) 2_756 . . 2_756 ?
C18 C20 C18 C19 0.5(5) 2_756 . . . ?
C18 C20 C18 C17 -175.3(10) 2_756 . . . ?
C15A N2 C19A C19A 179.0(7) . . . 2_756 ?
C15A N2 C19A C18A 0.0(12) . . . . ?
C16 C17 C18 C19 2.3(16) . . . . ?
C16 C17 C18 C19 5.9(19) . . . 2_756 ?
C16 C17 C18 C20 178.0(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_CC-4
_audit_block_doi                 10.5517/ccdc.csd.cc22d9g8
_database_code_depnum_ccdc_archive 'CCDC 1918449'
loop_
_audit_author_name
_audit_author_address
'SOURABH BERA'
;INDIAN ASSOCIATION FOR THE CULTIVATION OF SCIENCE
India
;
_audit_update_record             
;
2023-01-19 deposited with the CCDC.	2023-06-22 downloaded from the CCDC.
;
_audit_creation_date             2022-08-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H27 F6 N5 O4 Zn'
_chemical_formula_sum            'C40 H27 F6 N5 O4 Zn'
_chemical_formula_weight         821.03
_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'
F F 0.0171 0.0103 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3330(5)
_cell_length_b                   12.5987(6)
_cell_length_c                   16.5506(8)
_cell_angle_alpha                67.806(4)
_cell_angle_beta                 87.904(4)
_cell_angle_gamma                65.842(3)
_cell_volume                     1802.40(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2698
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.91
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.941
_shelx_estimated_absorpt_T_min   0.776
_exptl_absorpt_coefficient_mu    0.763
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0763 before and 0.0563 after correction. The Ratio of minimum to maximum transmission is 0.8604. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1454
_diffrn_reflns_av_unetI/netI     0.1789
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21541
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.436
_diffrn_reflns_theta_min         1.342
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.989
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2723
_reflns_number_total             6590
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS-1986 (Sheldrick, 2008)'
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         6590
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2054
_refine_ls_R_factor_gt           0.0792
_refine_ls_restrained_S_all      0.948
_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)+(0.0681P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1385
_refine_ls_wR_factor_ref         0.1740
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
2.a Rotating group:
 N5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C40(H40), C37(H37), C29(H29), C31(H31), C27(H27), C17(H17), C39(H39),
 C18(H18), C38(H38), C20(H20), C19(H19), C3(H3), C13(H13), C6(H6), C30(H30),
 C25(H25), C23(H23), C24(H24), C9(H9), C4(H4), C10(H10), C5(H5), C11(H11)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn01 Zn 0.39197(8) 0.72227(7) 0.53387(5) 0.0566(3) Uani 1 1 d . . . . .
O1 O 0.3947(5) 0.5780(4) 0.6363(3) 0.0628(12) Uani 1 1 d . . . . .
O3 O 0.2250(4) 0.8347(4) 0.4391(3) 0.0632(12) Uani 1 1 d . . . . .
O2 O 0.2155(5) 0.7389(4) 0.6503(3) 0.0676(13) Uani 1 1 d . . . . .
N4 N 0.4652(6) 0.8278(4) 0.5777(3) 0.0510(13) Uani 1 1 d . . . . .
O4 O 0.3309(5) 0.6552(4) 0.4248(3) 0.0761(14) Uani 1 1 d . . . . .
N3 N 0.5899(5) 0.6792(4) 0.4913(3) 0.0497(13) Uani 1 1 d . . . . .
F4 F 0.5856(6) 0.2894(5) 0.1893(3) 0.1267(19) Uani 1 1 d . . . . .
N1 N 0.1158(6) 0.6978(5) 0.8052(3) 0.0661(16) Uani 1 1 d . . . . .
H1 H 0.099020 0.749024 0.750766 0.079 Uiso 1 1 calc R . . . .
N5 N 0.8914(6) 0.8977(5) 0.5919(4) 0.0847(19) Uani 1 1 d . . . . .
H5A H 0.961178 0.897582 0.561835 0.102 Uiso 1 1 d GR . . . .
H5B H 0.835249 0.974369 0.584308 0.102 Uiso 1 1 d GR . . . .
N2 N 0.2193(7) 0.6183(6) 0.3004(5) 0.080(2) Uani 1 1 d . . . . .
C33 C 0.6672(7) 0.7323(5) 0.5139(4) 0.0465(16) Uani 1 1 d . . . . .
C32 C 0.8036(7) 0.7148(5) 0.4932(4) 0.0535(17) Uani 1 1 d . . . . .
C34 C 0.6009(7) 0.8117(5) 0.5609(4) 0.0466(16) Uani 1 1 d . . . . .
C1 C 0.2948(8) 0.6246(7) 0.6781(5) 0.0586(18) Uani 1 1 d . . . . .
C35 C 0.6732(7) 0.8697(5) 0.5847(4) 0.0483(16) Uani 1 1 d . . . . .
C7 C 0.1955(7) 0.5703(6) 0.8240(5) 0.0601(18) Uani 1 1 d . . . . .
C16 C 0.1080(7) 0.8067(6) 0.3327(4) 0.0517(17) Uani 1 1 d . . . . .
C21 C 0.1041(8) 0.7343(6) 0.2866(5) 0.0611(19) Uani 1 1 d . . . . .
C22 C 0.2244(8) 0.5331(6) 0.2646(5) 0.0578(18) Uani 1 1 d . . . . .
C36 C 0.8153(7) 0.8475(6) 0.5631(5) 0.0588(19) Uani 1 1 d . . . . .
C2 C 0.2814(7) 0.5319(6) 0.7631(5) 0.0561(18) Uani 1 1 d . . . . .
C40 C 0.3984(7) 0.9028(5) 0.6203(4) 0.0552(18) Uani 1 1 d . . . . .
H40 H 0.305786 0.915102 0.631947 0.066 Uiso 1 1 calc R . . . .
C37 C 0.8781(7) 0.7707(6) 0.5197(4) 0.0628(19) Uani 1 1 d . . . . .
H37 H 0.971174 0.754905 0.507382 0.075 Uiso 1 1 calc R . . . .
C29 C 0.6491(8) 0.6076(6) 0.4464(4) 0.0636(19) Uani 1 1 d . . . . .
H29 H 0.598506 0.570071 0.430969 0.076 Uiso 1 1 calc R . . . .
C31 C 0.8618(8) 0.6389(6) 0.4435(5) 0.071(2) Uani 1 1 d . . . . .
H31 H 0.951895 0.625349 0.426229 0.086 Uiso 1 1 calc R . . . .
C26 C 0.3402(8) 0.4030(6) 0.1874(4) 0.0598(18) Uani 1 1 d . . . . .
C15 C 0.2282(8) 0.7620(6) 0.4011(5) 0.0574(19) Uani 1 1 d . . . . .
C27 C 0.3339(7) 0.4888(6) 0.2206(4) 0.0597(18) Uani 1 1 d . . . . .
H27 H 0.405312 0.517309 0.213125 0.072 Uiso 1 1 calc R . . . .
C17 C -0.0078(7) 0.9246(6) 0.3141(4) 0.0587(18) Uani 1 1 d . . . . .
H17 H -0.006795 0.972883 0.344655 0.070 Uiso 1 1 calc R . . . .
C39 C 0.4639(8) 0.9624(6) 0.6475(4) 0.0631(19) Uani 1 1 d . . . . .
H39 H 0.415888 1.012921 0.677689 0.076 Uiso 1 1 calc R . . . .
C18 C -0.1223(8) 0.9705(7) 0.2521(5) 0.069(2) Uani 1 1 d . . . . .
H18 H -0.197153 1.049889 0.239753 0.082 Uiso 1 1 calc R . . . .
C38 C 0.5982(8) 0.9471(6) 0.6300(4) 0.0619(19) Uani 1 1 d . . . . .
H38 H 0.641442 0.987961 0.647902 0.074 Uiso 1 1 calc R . . . .
C20 C -0.0135(7) 0.7810(7) 0.2246(4) 0.068(2) Uani 1 1 d . . . . .
H20 H -0.016954 0.733319 0.194130 0.082 Uiso 1 1 calc R . . . .
C8 C 0.0592(8) 0.7521(6) 0.8664(5) 0.0631(19) Uani 1 1 d . . . . .
C19 C -0.1257(8) 0.8980(7) 0.2081(5) 0.071(2) Uani 1 1 d . . . . .
H19 H -0.204423 0.928162 0.166795 0.085 Uiso 1 1 calc R . . . .
C3 C 0.3535(7) 0.4029(6) 0.7836(5) 0.068(2) Uani 1 1 d . . . . .
H3 H 0.410602 0.375747 0.744159 0.082 Uiso 1 1 calc R . . . .
C13 C -0.0763(8) 0.8515(6) 0.8425(5) 0.069(2) Uani 1 1 d . . . . .
H13 H -0.129928 0.878318 0.788916 0.083 Uiso 1 1 calc R . . . .
C6 C 0.1864(8) 0.4781(7) 0.9022(5) 0.077(2) Uani 1 1 d . . . . .
H6 H 0.132099 0.502602 0.943431 0.093 Uiso 1 1 calc R . . . .
C30 C 0.7843(8) 0.5870(6) 0.4218(5) 0.075(2) Uani 1 1 d . . . . .
H30 H 0.822048 0.536844 0.389955 0.090 Uiso 1 1 calc R . . . .
C25 C 0.2363(10) 0.3603(6) 0.1968(5) 0.075(2) Uani 1 1 d . . . . .
H25 H 0.240158 0.303637 0.172544 0.090 Uiso 1 1 calc R . . . .
C23 C 0.1198(8) 0.4877(6) 0.2753(5) 0.074(2) Uani 1 1 d . . . . .
H23 H 0.044155 0.516272 0.305332 0.089 Uiso 1 1 calc R . . . .
C24 C 0.1277(9) 0.4009(7) 0.2417(6) 0.087(3) Uani 1 1 d . . . . .
H24 H 0.058279 0.370134 0.249873 0.105 Uiso 1 1 calc R . . . .
C12 C -0.1307(9) 0.9104(7) 0.8999(7) 0.083(2) Uani 1 1 d . . . . .
C28 C 0.4602(12) 0.3574(9) 0.1397(7) 0.095(3) Uani 1 1 d . . . . .
C9 C 0.1362(9) 0.7134(7) 0.9463(6) 0.088(3) Uani 1 1 d . . . . .
H9 H 0.226660 0.645778 0.962982 0.106 Uiso 1 1 calc R . . . .
F6 F 0.4559(8) 0.2825(11) 0.1067(7) 0.268(6) Uani 1 1 d . . . . .
F5 F 0.4817(9) 0.4420(7) 0.0800(5) 0.258(6) Uani 1 1 d . . . . .
C4 C 0.3434(10) 0.3130(8) 0.8609(6) 0.096(3) Uani 1 1 d . . . . .
H4 H 0.394592 0.226962 0.873651 0.115 Uiso 1 1 calc R . . . .
C10 C 0.0797(11) 0.7743(9) 1.0016(6) 0.109(3) Uani 1 1 d . . . . .
H10 H 0.133151 0.748165 1.055128 0.131 Uiso 1 1 calc R . . . .
C5 C 0.2577(10) 0.3521(8) 0.9176(6) 0.095(3) Uani 1 1 d . . . . .
H5 H 0.247167 0.292141 0.968096 0.115 Uiso 1 1 calc R . . . .
C11 C -0.0553(12) 0.8738(9) 0.9788(7) 0.105(3) Uani 1 1 d . . . . .
H11 H -0.093631 0.914531 1.016372 0.126 Uiso 1 1 calc R . . . .
F1 F -0.3354(8) 1.0578(9) 0.7948(7) 0.237(5) Uani 1 1 d . . . . .
F3 F -0.2843(8) 1.1204(7) 0.8735(7) 0.234(4) Uani 1 1 d . . . . .
C14 C -0.2771(13) 1.0147(11) 0.8753(10) 0.124(4) Uani 1 1 d . . . . .
F2 F -0.3658(8) 0.9940(7) 0.9220(7) 0.283(7) Uani 1 1 d . . . . .
H2 H 0.283(7) 0.603(6) 0.337(4) 0.07(2) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn01 O1 1.953(4) . ?
Zn01 O3 1.991(4) . ?
Zn01 N4 2.111(5) . ?
Zn01 O4 2.459(4) . ?
Zn01 N3 2.061(5) . ?
Zn01 C15 2.587(8) . ?
O1 C1 1.282(8) . ?
O3 C15 1.282(7) . ?
O2 C1 1.232(7) . ?
N4 C34 1.367(7) . ?
N4 C40 1.343(7) . ?
O4 C15 1.246(7) . ?
N3 C33 1.370(7) . ?
N3 C29 1.327(7) . ?
F4 C28 1.314(10) . ?
N1 H1 0.8600 . ?
N1 C7 1.383(7) . ?
N1 C8 1.411(8) . ?
N5 H5A 0.8606 . ?
N5 H5B 0.8606 . ?
N5 C36 1.382(7) . ?
N2 C21 1.396(8) . ?
N2 C22 1.392(8) . ?
N2 H2 0.83(6) . ?
C33 C32 1.385(8) . ?
C33 C34 1.436(8) . ?
C32 C37 1.408(8) . ?
C32 C31 1.429(8) . ?
C34 C35 1.390(8) . ?
C1 C2 1.498(9) . ?
C35 C36 1.436(8) . ?
C35 C38 1.416(8) . ?
C7 C2 1.410(8) . ?
C7 C6 1.406(9) . ?
C16 C21 1.404(8) . ?
C16 C15 1.480(9) . ?
C16 C17 1.400(8) . ?
C21 C20 1.387(8) . ?
C22 C27 1.361(9) . ?
C22 C23 1.393(9) . ?
C36 C37 1.360(8) . ?
C2 C3 1.387(8) . ?
C40 H40 0.9300 . ?
C40 C39 1.384(8) . ?
C37 H37 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.388(9) . ?
C31 H31 0.9300 . ?
C31 C30 1.350(8) . ?
C26 C27 1.366(8) . ?
C26 C25 1.365(9) . ?
C26 C28 1.475(11) . ?
C27 H27 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.366(8) . ?
C39 H39 0.9300 . ?
C39 C38 1.356(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.376(8) . ?
C38 H38 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.383(8) . ?
C8 C13 1.384(9) . ?
C8 C9 1.375(9) . ?
C19 H19 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.387(10) . ?
C13 H13 0.9300 . ?
C13 C12 1.386(10) . ?
C6 H6 0.9300 . ?
C6 C5 1.370(9) . ?
C30 H30 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.352(10) . ?
C23 H23 0.9300 . ?
C23 C24 1.377(9) . ?
C24 H24 0.9300 . ?
C12 C11 1.359(11) . ?
C12 C14 1.481(12) . ?
C28 F6 1.271(10) . ?
C28 F5 1.242(10) . ?
C9 H9 0.9300 . ?
C9 C10 1.376(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.357(10) . ?
C10 H10 0.9300 . ?
C10 C11 1.382(11) . ?
C5 H5 0.9300 . ?
C11 H11 0.9300 . ?
F1 C14 1.296(13) . ?
F3 C14 1.291(12) . ?
C14 F2 1.223(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn01 O3 122.81(18) . . ?
O1 Zn01 N4 108.55(18) . . ?
O1 Zn01 O4 95.08(17) . . ?
O1 Zn01 N3 110.60(19) . . ?
O1 Zn01 C15 109.62(18) . . ?
O3 Zn01 N4 111.64(18) . . ?
O3 Zn01 O4 57.35(16) . . ?
O3 Zn01 N3 115.27(19) . . ?
O3 Zn01 C15 28.97(17) . . ?
N4 Zn01 O4 155.43(17) . . ?
N4 Zn01 C15 137.82(19) . . ?
O4 Zn01 C15 28.46(15) . . ?
N3 Zn01 N4 79.5(2) . . ?
N3 Zn01 O4 86.04(18) . . ?
N3 Zn01 C15 102.9(2) . . ?
C1 O1 Zn01 105.9(4) . . ?
C15 O3 Zn01 102.3(4) . . ?
C34 N4 Zn01 113.0(4) . . ?
C40 N4 Zn01 128.9(5) . . ?
C40 N4 C34 118.1(5) . . ?
C15 O4 Zn01 81.5(4) . . ?
C33 N3 Zn01 113.9(4) . . ?
C29 N3 Zn01 128.3(5) . . ?
C29 N3 C33 117.8(5) . . ?
C7 N1 H1 116.7 . . ?
C7 N1 C8 126.6(6) . . ?
C8 N1 H1 116.7 . . ?
H5A N5 H5B 109.4 . . ?
C36 N5 H5A 109.3 . . ?
C36 N5 H5B 108.9 . . ?
C21 N2 H2 110(5) . . ?
C22 N2 C21 126.3(7) . . ?
C22 N2 H2 123(5) . . ?
N3 C33 C32 123.8(6) . . ?
N3 C33 C34 117.4(6) . . ?
C32 C33 C34 118.8(6) . . ?
C33 C32 C37 120.9(6) . . ?
C33 C32 C31 116.3(6) . . ?
C37 C32 C31 122.8(7) . . ?
N4 C34 C33 116.2(5) . . ?
N4 C34 C35 123.7(6) . . ?
C35 C34 C33 120.1(6) . . ?
O1 C1 C2 115.9(6) . . ?
O2 C1 O1 122.1(7) . . ?
O2 C1 C2 122.0(7) . . ?
C34 C35 C36 119.3(6) . . ?
C34 C35 C38 115.8(6) . . ?
C38 C35 C36 124.9(6) . . ?
N1 C7 C2 120.3(6) . . ?
N1 C7 C6 120.1(6) . . ?
C6 C7 C2 119.5(6) . . ?
C21 C16 C15 122.5(6) . . ?
C17 C16 C21 118.5(6) . . ?
C17 C16 C15 119.0(6) . . ?
N2 C21 C16 120.7(7) . . ?
C20 C21 N2 119.9(7) . . ?
C20 C21 C16 119.4(6) . . ?
N2 C22 C23 120.9(7) . . ?
C27 C22 N2 121.0(7) . . ?
C27 C22 C23 118.1(6) . . ?
N5 C36 C35 119.5(6) . . ?
C37 C36 N5 120.1(7) . . ?
C37 C36 C35 120.3(6) . . ?
C7 C2 C1 122.5(6) . . ?
C3 C2 C1 119.8(7) . . ?
C3 C2 C7 117.7(6) . . ?
N4 C40 H40 119.1 . . ?
N4 C40 C39 121.7(6) . . ?
C39 C40 H40 119.1 . . ?
C32 C37 H37 119.7 . . ?
C36 C37 C32 120.6(7) . . ?
C36 C37 H37 119.7 . . ?
N3 C29 H29 119.0 . . ?
N3 C29 C30 121.9(6) . . ?
C30 C29 H29 119.0 . . ?
C32 C31 H31 120.4 . . ?
C30 C31 C32 119.2(7) . . ?
C30 C31 H31 120.4 . . ?
C27 C26 C28 119.3(8) . . ?
C25 C26 C27 120.8(7) . . ?
C25 C26 C28 119.9(8) . . ?
O3 C15 Zn01 48.8(3) . . ?
O3 C15 C16 118.8(6) . . ?
O4 C15 Zn01 70.0(4) . . ?
O4 C15 O3 118.6(7) . . ?
O4 C15 C16 122.6(6) . . ?
C16 C15 Zn01 166.1(5) . . ?
C22 C27 C26 120.8(7) . . ?
C22 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C16 C17 H17 119.2 . . ?
C18 C17 C16 121.6(6) . . ?
C18 C17 H17 119.2 . . ?
C40 C39 H39 120.0 . . ?
C38 C39 C40 120.0(6) . . ?
C38 C39 H39 120.0 . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.4(7) . . ?
C19 C18 H18 120.3 . . ?
C35 C38 H38 119.7 . . ?
C39 C38 C35 120.7(6) . . ?
C39 C38 H38 119.7 . . ?
C21 C20 H20 119.8 . . ?
C19 C20 C21 120.3(7) . . ?
C19 C20 H20 119.8 . . ?
C13 C8 N1 118.0(7) . . ?
C9 C8 N1 122.3(7) . . ?
C9 C8 C13 119.7(7) . . ?
C18 C19 C20 120.8(7) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C2 C3 H3 118.9 . . ?
C2 C3 C4 122.1(7) . . ?
C4 C3 H3 118.9 . . ?
C8 C13 H13 120.6 . . ?
C8 C13 C12 118.9(7) . . ?
C12 C13 H13 120.6 . . ?
C7 C6 H6 120.0 . . ?
C5 C6 C7 119.9(7) . . ?
C5 C6 H6 120.0 . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 120.9(7) . . ?
C31 C30 H30 119.5 . . ?
C26 C25 H25 120.2 . . ?
C24 C25 C26 119.6(7) . . ?
C24 C25 H25 120.2 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.5(7) . . ?
C24 C23 H23 119.8 . . ?
C25 C24 C23 120.1(8) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C13 C12 C14 118.9(10) . . ?
C11 C12 C13 122.1(8) . . ?
C11 C12 C14 119.0(10) . . ?
F4 C28 C26 114.0(8) . . ?
F6 C28 F4 101.2(9) . . ?
F6 C28 C26 116.1(9) . . ?
F5 C28 F4 102.0(10) . . ?
F5 C28 C26 115.1(8) . . ?
F5 C28 F6 106.6(10) . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.1(8) . . ?
C10 C9 H9 119.9 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(8) . . ?
C5 C4 H4 120.4 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.0(9) . . ?
C11 C10 H10 119.5 . . ?
C6 C5 H5 119.3 . . ?
C4 C5 C6 121.5(8) . . ?
C4 C5 H5 119.3 . . ?
C12 C11 C10 118.3(8) . . ?
C12 C11 H11 120.9 . . ?
C10 C11 H11 120.9 . . ?
F1 C14 C12 116.1(11) . . ?
F3 C14 C12 114.5(11) . . ?
F3 C14 F1 97.2(11) . . ?
F2 C14 C12 115.9(11) . . ?
F2 C14 F1 106.1(13) . . ?
F2 C14 F3 104.8(11) . . ?

_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_CC-1
_audit_block_doi                 10.5517/ccdc.csd.cc22d9h9
_database_code_depnum_ccdc_archive 'CCDC 1918450'
loop_
_audit_author_name
_audit_author_address
'SOURABH BERA'
;INDIAN ASSOCIATION FOR THE CULTIVATION OF SCIENCE
India
;
_audit_update_record             
;
2023-01-19 deposited with the CCDC.	2023-06-22 downloaded from the CCDC.
;
_audit_creation_date             2022-08-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H29 Cl4 N5 O4 Zn'
_chemical_formula_sum            'C40 H29 Cl4 N5 O4 Zn'
_chemical_formula_weight         850.85
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.336(3)
_cell_length_b                   11.317(3)
_cell_length_c                   17.692(5)
_cell_angle_alpha                100.996(7)
_cell_angle_beta                 103.957(7)
_cell_angle_gamma                106.496(8)
_cell_volume                     1849.5(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2762
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      19.19
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.889
_shelx_estimated_absorpt_T_min   0.788
_exptl_absorpt_coefficient_mu    1.003
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1239 before and 0.0742 after correction. The Ratio of minimum to maximum transmission is 0.6793. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1056
_diffrn_reflns_av_unetI/netI     0.1560
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18124
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         2.361
_diffrn_ambient_temperature      110.07
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.980
_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                2845
_reflns_number_total             6652
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.146
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         6652
_refine_ls_number_restraints     152
_refine_ls_R_factor_all          0.2281
_refine_ls_R_factor_gt           0.1042
_refine_ls_restrained_S_all      1.043
_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)+(0.1276P)²+6.1040P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2516
_refine_ls_wR_factor_ref         0.3210
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C39-C40
 1.4 with sigma of 0.02
 C33-C32
 1.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O3) = Uanis(O4)
4. Rigid body (RIGU) restrains
 C40, C39, C38, C35, N4, C36, C34, C33, C32, C37, C31, C30, C29, N3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C12, C11, C10, C9, C8, C13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: H24(0.74044) H26(0.25946) C28A(0.74054) H28A(0.74054)
 H28B(0.74054) H28C(0.74054) C28(0.25956) H28D(0.25956) H28E(0.25956)
 H28F(0.25956)
6.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C20(H20), C19(H19), C3(H3), C17(H17), C18(H18), C4(H4), C6(H6),
 C5(H5), C31(H31), C37(H37), C29(H29), C39(H39), C38(H38), C30(H30), C40(H40),
 N2(H2), C25(H25), C24(H24), C26(H26), C12(H12), C11(H11)
6.b X=CH2 refined with riding coordinates:
 N5(H5A,H5B)
6.c Idealised Me refined as rotating group:
 C28A(H28A,H28B,H28C), C28(H28D,H28E,H28F), C14(H14A,H14B,H14C)
;
_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
Zn1 Zn 0.13031(12) 0.40506(11) 0.82160(7) 0.0586(5) Uani 1 1 d . . . . .
O1 O 0.3262(7) 0.5325(7) 0.8052(4) 0.069(2) Uani 1 1 d . . . . .
O2 O 0.1112(8) 0.4667(7) 0.7205(4) 0.072(2) Uani 1 1 d . . . . .
N1 N 0.5444(9) 0.6438(9) 0.7578(5) 0.070(3) Uani 1 1 d . . . . .
H1 H 0.516232 0.625940 0.798755 0.084 Uiso 1 1 calc R . . . .
O4 O 0.2934(12) 0.3164(9) 0.8932(6) 0.117(2) Uani 1 1 d . . . . .
N3 N 0.1267(12) 0.5569(10) 0.9061(6) 0.080(3) Uani 1 1 d . U . . .
C20 C 0.2994(10) -0.0766(9) 0.7379(6) 0.051(2) Uani 1 1 d . . . . .
H20 H 0.276343 -0.136368 0.686824 0.061 Uiso 1 1 calc R . . . .
C1 C 0.2419(11) 0.5242(10) 0.7362(7) 0.060(3) Uani 1 1 d . . . . .
N4 N -0.0876(11) 0.3381(11) 0.8176(6) 0.096(3) Uani 1 1 d . U . . .
C16 C 0.2883(11) 0.1161(10) 0.8181(6) 0.060(3) Uani 1 1 d . . . . .
C2 C 0.2966(10) 0.5810(9) 0.6767(6) 0.055(2) Uani 1 1 d . . . . .
O3 O 0.1429(13) 0.2347(9) 0.7727(7) 0.117(2) Uani 1 1 d . . . . .
C19 C 0.3771(11) -0.0945(11) 0.8050(6) 0.061(3) Uani 1 1 d . . . . .
H19 H 0.405644 -0.167584 0.800494 0.074 Uiso 1 1 calc R . . . .
N5 N -0.3886(10) 0.5444(12) 0.9343(5) 0.110(4) Uani 1 1 d . . . . .
H5A H -0.471564 0.482974 0.909466 0.132 Uiso 1 1 calc R . . . .
H5B H -0.382990 0.615490 0.967632 0.132 Uiso 1 1 calc R . . . .
C15 C 0.2352(18) 0.2281(12) 0.8293(9) 0.090(4) Uani 1 1 d . . . . .
C7 C 0.4421(13) 0.6359(10) 0.6877(7) 0.068(3) Uani 1 1 d . . . . .
C3 C 0.1988(12) 0.5758(10) 0.6048(7) 0.068(3) Uani 1 1 d . . . . .
H3 H 0.100062 0.537739 0.596496 0.082 Uiso 1 1 calc R . . . .
C17 C 0.3695(13) 0.0939(12) 0.8850(7) 0.077(3) Uani 1 1 d . . . . .
H17 H 0.394181 0.152516 0.936700 0.092 Uiso 1 1 calc R . . . .
C18 C 0.4157(12) -0.0080(12) 0.8802(6) 0.073(3) Uani 1 1 d . . . . .
H18 H 0.472851 -0.019211 0.927206 0.087 Uiso 1 1 calc R . . . .
C4 C 0.2421(14) 0.6240(11) 0.5463(7) 0.077(3) Uani 1 1 d . . . . .
H4 H 0.174367 0.618150 0.497422 0.093 Uiso 1 1 calc R . . . .
C32 C -0.0149(15) 0.6579(12) 0.9683(7) 0.078(3) Uani 1 1 d D U . . .
C36 C -0.2744(14) 0.5300(14) 0.9218(8) 0.087(3) Uani 1 1 d . U . . .
C6 C 0.4826(14) 0.6865(12) 0.6279(7) 0.085(4) Uani 1 1 d . . . . .
H6 H 0.580780 0.725761 0.635208 0.102 Uiso 1 1 calc R . . . .
C34 C -0.1033(13) 0.4495(14) 0.8709(7) 0.081(3) Uani 1 1 d . U . . .
C5 C 0.3848(15) 0.6811(12) 0.5593(7) 0.083(4) Uani 1 1 d . . . . .
H5 H 0.415610 0.717283 0.519662 0.099 Uiso 1 1 calc R . . . .
C31 C 0.1070(14) 0.7526(14) 1.0056(8) 0.087(3) Uani 1 1 d . U . . .
H31 H 0.100043 0.823024 1.041337 0.104 Uiso 1 1 calc R . . . .
C33 C 0.0117(16) 0.5541(13) 0.9152(7) 0.088(3) Uani 1 1 d D U . . .
C37 C -0.1401(16) 0.6450(15) 0.9714(8) 0.099(4) Uani 1 1 d . U . . .
H37 H -0.150847 0.712649 1.007493 0.119 Uiso 1 1 calc R . . . .
C29 C 0.2421(18) 0.6640(14) 0.9495(8) 0.108(4) Uani 1 1 d . U . . .
H29 H 0.330838 0.666035 0.942360 0.129 Uiso 1 1 calc R . . . .
C39 C -0.3331(16) 0.214(2) 0.7773(10) 0.138(6) Uani 1 1 d D U . . .
H39 H -0.410425 0.137153 0.748109 0.165 Uiso 1 1 calc R . . . .
C38 C -0.3521(16) 0.3281(17) 0.8279(9) 0.127(5) Uani 1 1 d . U . . .
H38 H -0.446421 0.322795 0.825550 0.152 Uiso 1 1 calc R . . . .
C35 C -0.2474(16) 0.4353(16) 0.8756(9) 0.105(4) Uani 1 1 d . U . . .
C30 C 0.2408(17) 0.7686(15) 1.0025(9) 0.112(4) Uani 1 1 d . U . . .
H30 H 0.322130 0.842221 1.032901 0.135 Uiso 1 1 calc R . . . .
C40 C -0.1865(16) 0.2312(17) 0.7761(10) 0.141(6) Uani 1 1 d D U . . .
H40 H -0.165961 0.164308 0.745400 0.169 Uiso 1 1 calc R . . . .
Cl4 Cl -0.1315(4) -0.0964(3) 0.6347(2) 0.1063(12) Uani 1 1 d . . . . .
Cl1 Cl 0.7168(4) 0.8846(4) 0.8802(3) 0.1337(17) Uani 1 1 d . . . . .
Cl3 Cl 0.3687(5) 0.0255(4) 0.5758(3) 0.1189(14) Uani 1 1 d . . . . .
Cl2 Cl 0.6367(8) 0.4611(7) 0.6558(3) 0.192(3) Uani 1 1 d . . . . .
C21 C 0.2523(11) 0.0272(9) 0.7416(6) 0.056(3) Uani 1 1 d . . . . .
N2 N 0.1726(10) 0.0449(8) 0.6728(5) 0.071(3) Uani 1 1 d . . . . .
H2 H 0.157917 0.118402 0.676555 0.085 Uiso 1 1 calc R . . . .
C22 C 0.1135(15) -0.0479(10) 0.5967(7) 0.071(3) Uani 1 1 d . . . . .
C23 C 0.1909(15) -0.0634(11) 0.5465(7) 0.078(3) Uani 1 1 d . . . . .
C27 C -0.0320(16) -0.1191(12) 0.5689(8) 0.090(4) Uani 1 1 d . . . . .
C25 C -0.019(3) -0.2198(16) 0.4477(11) 0.125(8) Uani 1 1 d . . . . .
H25 H -0.065601 -0.278662 0.395264 0.150 Uiso 1 1 calc R . . . .
C24 C 0.125(2) -0.1542(15) 0.4669(9) 0.108(5) Uani 1 1 d . . . . .
H24 H 0.176181 -0.167934 0.430367 0.129 Uiso 0.7404 1 calc R . P A 1
C26 C -0.100(2) -0.2087(13) 0.4956(10) 0.109(6) Uani 1 1 d . . . . .
H26 H -0.197863 -0.259618 0.479716 0.131 Uiso 0.2595 1 calc R . P B 2
C28A C -0.258(3) -0.285(2) 0.4711(14) 0.169(12) Uani 0.7405 1 d . . P C 1
H28A H -0.275250 -0.339518 0.507098 0.254 Uiso 0.7405 1 calc GR . P C 1
H28B H -0.290817 -0.338638 0.415007 0.254 Uiso 0.7405 1 calc GR . P C 1
H28C H -0.311046 -0.225564 0.475405 0.254 Uiso 0.7405 1 calc GR . P C 1
C28 C 0.263(8) -0.146(7) 0.422(3) 0.14(3) Uani 0.2596 1 d . . P D 2
H28D H 0.250219 -0.102498 0.379238 0.214 Uiso 0.2596 1 calc GR . P D 2
H28E H 0.258909 -0.233372 0.398024 0.214 Uiso 0.2596 1 calc GR . P D 2
H28F H 0.355223 -0.098640 0.463294 0.214 Uiso 0.2596 1 calc GR . P D 2
C9 C 0.7846(12) 0.7917(13) 0.8238(9) 0.088(4) Uani 1 1 d . U . . .
C8 C 0.6907(13) 0.6789(13) 0.7668(7) 0.076(3) Uani 1 1 d . U . . .
C10 C 0.9313(15) 0.832(2) 0.8348(12) 0.122(6) Uani 1 1 d . U . . .
C12 C 0.899(3) 0.645(3) 0.7340(13) 0.169(8) Uani 1 1 d . U . . .
H12 H 0.941153 0.595778 0.704646 0.203 Uiso 1 1 calc R . . . .
C14 C 1.027(2) 0.951(2) 0.8910(15) 0.210(12) Uani 1 1 d . . . . .
H14A H 1.017374 1.021549 0.868517 0.315 Uiso 1 1 calc GR . . . .
H14B H 1.124518 0.951166 0.901082 0.315 Uiso 1 1 calc GR . . . .
H14C H 1.004286 0.960566 0.942044 0.315 Uiso 1 1 calc GR . . . .
C13 C 0.743(2) 0.601(2) 0.7212(10) 0.133(5) Uani 1 1 d . U . . .
C11 C 0.976(3) 0.757(3) 0.7890(16) 0.176(9) Uani 1 1 d . U . . .
H11 H 1.074865 0.786577 0.796014 0.211 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 2.246(7) . ?
Zn1 O2 2.028(7) . ?
Zn1 O4 2.422(10) . ?
Zn1 N3 2.067(10) . ?
Zn1 C1 2.483(10) . ?
Zn1 N4 2.142(11) . ?
Zn1 O3 2.011(9) . ?
Zn1 C15 2.543(15) . ?
O1 C1 1.287(11) . ?
O2 C1 1.255(11) . ?
N1 H1 0.8800 . ?
N1 C7 1.391(13) . ?
N1 C8 1.411(13) . ?
O4 C15 1.239(15) . ?
N3 C33 1.230(15) . ?
N3 C29 1.365(17) . ?
C20 H20 0.9500 . ?
C20 C19 1.348(12) . ?
C20 C21 1.390(13) . ?
C1 C2 1.477(14) . ?
N4 C34 1.496(17) . ?
N4 C40 1.283(17) . ?
C16 C15 1.516(17) . ?
C16 C17 1.386(15) . ?
C16 C21 1.417(13) . ?
C2 C7 1.402(14) . ?
C2 C3 1.399(13) . ?
O3 C15 1.236(16) . ?
C19 H19 0.9500 . ?
C19 C18 1.384(14) . ?
N5 H5A 0.8800 . ?
N5 H5B 0.8800 . ?
N5 C36 1.300(14) . ?
C7 C6 1.390(15) . ?
C3 H3 0.9500 . ?
C3 C4 1.368(15) . ?
C17 H17 0.9500 . ?
C17 C18 1.363(15) . ?
C18 H18 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.373(16) . ?
C32 C31 1.317(17) . ?
C32 C33 1.492(14) . ?
C32 C37 1.276(17) . ?
C36 C37 1.530(19) . ?
C36 C35 1.356(19) . ?
C6 H6 0.9500 . ?
C6 C5 1.358(15) . ?
C34 C33 1.351(18) . ?
C34 C35 1.477(18) . ?
C5 H5 0.9500 . ?
C31 H31 0.9500 . ?
C31 C30 1.359(17) . ?
C37 H37 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.369(18) . ?
C39 H39 0.9500 . ?
C39 C38 1.51(2) . ?
C39 C40 1.479(15) . ?
C38 H38 0.9500 . ?
C38 C35 1.333(19) . ?
C30 H30 0.9500 . ?
C40 H40 0.9500 . ?
Cl4 C27 1.759(15) . ?
Cl1 C9 1.718(15) . ?
Cl3 C23 1.717(14) . ?
Cl2 C13 1.66(2) . ?
C21 N2 1.380(12) . ?
N2 H2 0.8800 . ?
N2 C22 1.409(13) . ?
C22 C23 1.351(16) . ?
C22 C27 1.398(17) . ?
C23 C24 1.446(19) . ?
C27 C26 1.363(18) . ?
C25 H25 0.9500 . ?
C25 C24 1.38(2) . ?
C25 C26 1.34(2) . ?
C24 H24 0.9500 . ?
C24 C28 1.79(6) . ?
C26 H26 0.9500 . ?
C26 C28A 1.52(3) . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C28 H28D 0.9800 . ?
C28 H28E 0.9800 . ?
C28 H28F 0.9800 . ?
C9 C8 1.385(18) . ?
C9 C10 1.405(17) . ?
C8 C13 1.392(19) . ?
C10 C14 1.42(3) . ?
C10 C11 1.31(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.49(3) . ?
C12 C11 1.33(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C11 H11 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
O1 Zn1 O4 83.9(3) . . ?
O1 Zn1 C1 31.1(3) . . ?
O1 Zn1 C15 91.7(3) . . ?
O2 Zn1 O1 61.2(3) . . ?
O2 Zn1 O4 134.0(3) . . ?
O2 Zn1 N3 102.7(3) . . ?
O2 Zn1 C1 30.2(3) . . ?
O2 Zn1 N4 100.3(3) . . ?
O2 Zn1 C15 117.9(4) . . ?
O4 Zn1 C1 109.3(4) . . ?
O4 Zn1 C15 28.8(4) . . ?
N3 Zn1 O1 90.6(4) . . ?
N3 Zn1 O4 106.9(4) . . ?
N3 Zn1 C1 99.6(4) . . ?
N3 Zn1 N4 79.3(5) . . ?
N3 Zn1 C15 134.6(4) . . ?
C1 Zn1 C15 105.3(4) . . ?
N4 Zn1 O1 156.7(4) . . ?
N4 Zn1 O4 119.0(4) . . ?
N4 Zn1 C1 129.8(4) . . ?
N4 Zn1 C15 110.4(4) . . ?
O3 Zn1 O1 98.3(4) . . ?
O3 Zn1 O2 96.8(4) . . ?
O3 Zn1 O4 57.3(4) . . ?
O3 Zn1 N3 160.5(4) . . ?
O3 Zn1 C1 97.0(4) . . ?
O3 Zn1 N4 98.0(5) . . ?
O3 Zn1 C15 28.5(4) . . ?
C1 O1 Zn1 84.7(6) . . ?
C1 O2 Zn1 95.4(6) . . ?
C7 N1 H1 118.2 . . ?
C7 N1 C8 123.6(9) . . ?
C8 N1 H1 118.2 . . ?
C15 O4 Zn1 81.0(9) . . ?
C33 N3 Zn1 118.1(10) . . ?
C33 N3 C29 117.4(13) . . ?
C29 N3 Zn1 124.5(10) . . ?
C19 C20 H20 119.2 . . ?
C19 C20 C21 121.7(9) . . ?
C21 C20 H20 119.2 . . ?
O1 C1 Zn1 64.3(5) . . ?
O1 C1 C2 121.1(9) . . ?
O2 C1 Zn1 54.4(5) . . ?
O2 C1 O1 118.4(9) . . ?
O2 C1 C2 120.4(10) . . ?
C2 C1 Zn1 172.8(8) . . ?
C34 N4 Zn1 104.0(8) . . ?
C40 N4 Zn1 129.2(12) . . ?
C40 N4 C34 126.6(13) . . ?
C17 C16 C15 119.9(11) . . ?
C17 C16 C21 117.4(10) . . ?
C21 C16 C15 122.6(10) . . ?
C7 C2 C1 122.9(9) . . ?
C3 C2 C1 118.4(10) . . ?
C3 C2 C7 118.6(10) . . ?
C15 O3 Zn1 100.4(9) . . ?
C20 C19 H19 119.5 . . ?
C20 C19 C18 120.9(10) . . ?
C18 C19 H19 119.5 . . ?
H5A N5 H5B 120.0 . . ?
C36 N5 H5A 120.0 . . ?
C36 N5 H5B 120.0 . . ?
O4 C15 Zn1 70.2(8) . . ?
O4 C15 C16 118.9(14) . . ?
C16 C15 Zn1 170.1(10) . . ?
O3 C15 Zn1 51.1(7) . . ?
O3 C15 O4 121.2(14) . . ?
O3 C15 C16 119.6(13) . . ?
N1 C7 C2 121.3(9) . . ?
C6 C7 N1 120.2(11) . . ?
C6 C7 C2 118.5(10) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.5(11) . . ?
C4 C3 H3 119.2 . . ?
C16 C17 H17 118.4 . . ?
C18 C17 C16 123.3(10) . . ?
C18 C17 H17 118.4 . . ?
C19 C18 H18 120.9 . . ?
C17 C18 C19 118.1(10) . . ?
C17 C18 H18 120.9 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.1(11) . . ?
C5 C4 H4 120.5 . . ?
C31 C32 C33 108.2(13) . . ?
C37 C32 C31 131.3(14) . . ?
C37 C32 C33 120.5(15) . . ?
N5 C36 C37 112.7(14) . . ?
N5 C36 C35 134.4(15) . . ?
C35 C36 C37 112.9(13) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 C7 121.4(12) . . ?
C5 C6 H6 119.3 . . ?
C33 C34 N4 120.5(11) . . ?
C33 C34 C35 122.7(14) . . ?
C35 C34 N4 116.7(13) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.9(11) . . ?
C6 C5 H5 119.6 . . ?
C32 C31 H31 113.9 . . ?
C32 C31 C30 132.1(15) . . ?
C30 C31 H31 113.9 . . ?
N3 C33 C32 126.2(14) . . ?
N3 C33 C34 117.5(13) . . ?
C34 C33 C32 116.2(14) . . ?
C32 C37 C36 125.6(15) . . ?
C32 C37 H37 117.2 . . ?
C36 C37 H37 117.2 . . ?
N3 C29 H29 117.2 . . ?
N3 C29 C30 125.5(16) . . ?
C30 C29 H29 117.2 . . ?
C38 C39 H39 122.1 . . ?
C40 C39 H39 122.1 . . ?
C40 C39 C38 115.8(16) . . ?
C39 C38 H38 117.3 . . ?
C35 C38 C39 125.4(17) . . ?
C35 C38 H38 117.3 . . ?
C36 C35 C34 121.9(15) . . ?
C38 C35 C36 121.2(17) . . ?
C38 C35 C34 116.7(16) . . ?
C31 C30 C29 110.5(15) . . ?
C31 C30 H30 124.7 . . ?
C29 C30 H30 124.7 . . ?
N4 C40 C39 118.4(18) . . ?
N4 C40 H40 120.8 . . ?
C39 C40 H40 120.8 . . ?
C20 C21 C16 118.6(9) . . ?
N2 C21 C20 121.4(9) . . ?
N2 C21 C16 120.0(9) . . ?
C21 N2 H2 118.1 . . ?
C21 N2 C22 123.8(9) . . ?
C22 N2 H2 118.1 . . ?
C23 C22 N2 121.8(12) . . ?
C23 C22 C27 118.3(12) . . ?
C27 C22 N2 119.6(13) . . ?
C22 C23 Cl3 120.5(10) . . ?
C22 C23 C24 120.3(14) . . ?
C24 C23 Cl3 119.2(13) . . ?
C22 C27 Cl4 117.7(11) . . ?
C26 C27 Cl4 118.0(14) . . ?
C26 C27 C22 124.2(16) . . ?
C24 C25 H25 116.7 . . ?
C26 C25 H25 116.7 . . ?
C26 C25 C24 126.5(19) . . ?
C23 C24 H24 122.3 . . ?
C23 C24 C28 106(3) . . ?
C25 C24 C23 115.3(16) . . ?
C25 C24 H24 122.3 . . ?
C25 C24 C28 139(3) . . ?
C27 C26 H26 122.4 . . ?
C27 C26 C28A 121(2) . . ?
C25 C26 C27 115.2(19) . . ?
C25 C26 H26 122.4 . . ?
C25 C26 C28A 124.0(19) . . ?
C26 C28A H28A 109.5 . . ?
C26 C28A H28B 109.5 . . ?
C26 C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C24 C28 H28D 109.5 . . ?
C24 C28 H28E 109.5 . . ?
C24 C28 H28F 109.5 . . ?
H28D C28 H28E 109.5 . . ?
H28D C28 H28F 109.5 . . ?
H28E C28 H28F 109.5 . . ?
C8 C9 Cl1 118.2(9) . . ?
C8 C9 C10 121.8(16) . . ?
C10 C9 Cl1 120.0(14) . . ?
C9 C8 N1 119.4(12) . . ?
C9 C8 C13 119.3(14) . . ?
C13 C8 N1 121.3(14) . . ?
C9 C10 C14 122(2) . . ?
C11 C10 C9 117(2) . . ?
C11 C10 C14 121.4(19) . . ?
C13 C12 H12 122.0 . . ?
C11 C12 H12 122.0 . . ?
C11 C12 C13 116(2) . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C8 C13 Cl2 121.4(14) . . ?
C8 C13 C12 118(2) . . ?
C12 C13 Cl2 120.5(15) . . ?
C10 C11 C12 128(3) . . ?
C10 C11 H11 116.1 . . ?
C12 C11 H11 116.1 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
#
_vrf_PLAT341_CC-1                
;
PROBLEM:   Low Bond Precision on C-C Bonds ............... 0.0219 Ang. 
RESPONSE:The crystal was poorly diffracting at higher Bragg angles
and the problem could not be resolved even after collecting
fresh data set on variuos crystals.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_CC-3
_audit_block_doi                 10.5517/ccdc.csd.cc22d9jb
_database_code_depnum_ccdc_archive 'CCDC 1918451'
loop_
_audit_author_name
_audit_author_address
'SOURABH BERA'
;INDIAN ASSOCIATION FOR THE CULTIVATION OF SCIENCE
India
;
_audit_update_record             
;
2023-01-19 deposited with the CCDC.	2023-06-22 downloaded from the CCDC.
;
_audit_creation_date             2022-08-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H37 N5 O4 Zn, C2 H6 O'
_chemical_formula_sum            'C44 H43 N5 O5 Zn'
_chemical_formula_weight         787.20
_chemical_absolute_configuration ?
_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           7
_space_group_name_H-M_alt        'P 1 c 1'
_space_group_name_Hall           'P -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   14.0202(11)
_cell_length_b                   8.7730(7)
_cell_length_c                   16.5619(13)
_cell_angle_alpha                90
_cell_angle_beta                 109.5330(10)
_cell_angle_gamma                90
_cell_volume                     1919.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3124
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      18.37
_cell_measurement_theta_min      2.55
_shelx_estimated_absorpt_T_max   0.947
_shelx_estimated_absorpt_T_min   0.857
_exptl_absorpt_coefficient_mu    0.693
_exptl_absorpt_correction_T_max  0.7390
_exptl_absorpt_correction_T_min  0.6402
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0747 before and 0.0671 after correction. The Ratio of minimum to maximum transmission is 0.8663. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1022
_diffrn_reflns_av_unetI/netI     0.1009
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29032
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.407
_diffrn_reflns_theta_min         1.541
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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                   ?
_reflns_Friedel_coverage         0.997
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                5067
_reflns_number_total             7044
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS-1986 (Sheldrick, 2008)'
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.109(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         7044
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0492
_refine_ls_restrained_S_all      0.992
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0264P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0825
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.891(15)
 0.109(15)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3.a Rotating group:
 N3(H3A,H3B)
3.b Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B)
3.c Aromatic/amide H refined with riding coordinates:
 N4(H4), C25(H25), C26(H26), C11(H11), N5(H5), C12(H12), C27(H27), C17(H17),
 C1(H1), C10(H10), C9(H9), C16(H16), C15(H15), C3(H3), C31(H31), C36(H36),
 C30(H30), C38(H38), C18(H18), C33(H33), C37(H37), C2(H2), C32(H32)
3.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C22(H22A,H22B,H22C), C40(H40A,H40B,H40C), C42(H42A,H42B,
 H42C), C44(H44A,H44B,H44C)
3.e Idealised tetrahedral OH refined as rotating group:
 O5(H5A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.54288(5) 0.71324(7) 0.57303(5) 0.02830(19) Uani 1 1 d . . . . .
O1 O 0.6247(3) 0.4801(5) 0.5956(3) 0.0336(11) Uani 1 1 d . . . . .
O2 O 0.6611(3) 0.6763(4) 0.5296(3) 0.0302(10) Uani 1 1 d . . . . .
O3 O 0.4246(3) 0.7163(5) 0.4391(3) 0.0386(11) Uani 1 1 d . . . . .
O4 O 0.4039(3) 0.6079(5) 0.5512(3) 0.0354(12) Uani 1 1 d . . . . .
N2 N 0.5141(4) 0.9488(5) 0.5844(3) 0.0277(13) Uani 1 1 d . . . . .
N1 N 0.5895(4) 0.7383(5) 0.7050(3) 0.0280(13) Uani 1 1 d . . . . .
N4 N 0.7416(4) 0.2301(5) 0.6229(3) 0.0306(13) Uani 1 1 d . . . . .
H4 H 0.676375 0.250487 0.605136 0.037 Uiso 1 1 calc R . . . .
C14 C 0.7758(5) 0.4660(6) 0.5594(4) 0.0227(14) Uani 1 1 d . . . . .
O5 O 0.3679(4) 0.5398(5) 0.6975(3) 0.0539(14) Uani 1 1 d . . . . .
H5A H 0.365227 0.565521 0.647915 0.081 Uiso 1 1 calc GR . . . .
C13 C 0.6821(5) 0.5422(7) 0.5619(4) 0.0260(16) Uani 1 1 d . . . . .
C25 C 0.8473(5) -0.1325(7) 0.7941(4) 0.0330(17) Uani 1 1 d . . . . .
H25 H 0.871272 -0.215066 0.832746 0.040 Uiso 1 1 calc R . . . .
C23 C 0.8424(5) 0.0122(7) 0.8268(4) 0.0330(17) Uani 1 1 d . . . . .
C26 C 0.8185(5) -0.1592(7) 0.7080(5) 0.0367(18) Uani 1 1 d . . . . .
H26 H 0.822779 -0.259055 0.687244 0.044 Uiso 1 1 calc R . . . .
C7 C 0.5168(5) 1.1439(6) 0.6900(4) 0.0270(15) Uani 1 1 d . . . . .
C11 C 0.4594(5) 1.2005(7) 0.5390(4) 0.0360(17) Uani 1 1 d . . . . .
H11 H 0.434722 1.271282 0.493359 0.043 Uiso 1 1 calc R . . . .
C6 C 0.5348(4) 0.9921(6) 0.6671(4) 0.0258(15) Uani 1 1 d . . . . .
C20 C 0.7789(4) 0.1076(6) 0.6816(4) 0.0264(15) Uani 1 1 d . . . . .
C19 C 0.8046(4) 0.3177(6) 0.5932(4) 0.0237(14) Uani 1 1 d . . . . .
N5 N 0.2596(4) 0.7689(6) 0.3053(3) 0.0407(14) Uani 1 1 d . . . . .
H5 H 0.323488 0.788333 0.334343 0.049 Uiso 1 1 calc R . . . .
C12 C 0.4754(5) 1.0508(7) 0.5221(4) 0.0311(17) Uani 1 1 d . . . . .
H12 H 0.458292 1.019016 0.464173 0.037 Uiso 1 1 calc R . . . .
C27 C 0.7826(5) -0.0383(7) 0.6505(4) 0.0313(16) Uani 1 1 d . . . . .
H27 H 0.760907 -0.056177 0.590499 0.038 Uiso 1 1 calc R . . . .
C17 C 0.9578(5) 0.3403(7) 0.5580(4) 0.0331(16) Uani 1 1 d . . . . .
H17 H 1.020281 0.297728 0.558413 0.040 Uiso 1 1 calc R . . . .
C1 C 0.6275(5) 0.6319(7) 0.7643(4) 0.0340(17) Uani 1 1 d . . . . .
H1 H 0.637674 0.531981 0.746609 0.041 Uiso 1 1 calc R . . . .
C29 C 0.2637(5) 0.6006(7) 0.4212(4) 0.0301(16) Uani 1 1 d . . . . .
C5 C 0.5755(5) 0.8817(7) 0.7318(4) 0.0253(15) Uani 1 1 d . . . . .
C10 C 0.4793(5) 1.2471(6) 0.6226(4) 0.0328(17) Uani 1 1 d . . . . .
H10 H 0.467408 1.350036 0.634374 0.039 Uiso 1 1 calc R . . . .
C9 C 0.5801(5) 1.0716(7) 0.8406(4) 0.0324(16) Uani 1 1 d . . . . .
H9 H 0.596749 1.098139 0.899328 0.039 Uiso 1 1 calc R . . . .
C21 C 0.8082(5) 0.1366(6) 0.7690(4) 0.0282(15) Uani 1 1 d . . . . .
C16 C 0.9302(5) 0.4837(7) 0.5224(4) 0.0324(17) Uani 1 1 d . . . . .
H16 H 0.971947 0.537912 0.497392 0.039 Uiso 1 1 calc R . . . .
C34 C 0.2117(5) 0.6642(7) 0.3401(4) 0.0327(17) Uani 1 1 d . . . . .
C4 C 0.5979(5) 0.9207(7) 0.8182(4) 0.0304(16) Uani 1 1 d . . . . .
C15 C 0.8397(5) 0.5457(7) 0.5242(4) 0.0319(17) Uani 1 1 d . . . . .
H15 H 0.820491 0.644596 0.501157 0.038 Uiso 1 1 calc R . . . .
C24 C 0.8726(6) 0.0386(8) 0.9216(4) 0.052(2) Uani 1 1 d . . . . .
H24A H 0.894593 -0.057853 0.951965 0.078 Uiso 1 1 calc GR . . . .
H24B H 0.814676 0.078738 0.935408 0.078 Uiso 1 1 calc GR . . . .
H24C H 0.928354 0.112268 0.939369 0.078 Uiso 1 1 calc GR . . . .
N3 N 0.5240(4) 1.3279(5) 0.8022(4) 0.0430(15) Uani 1 1 d . . . . .
H3A H 0.474899 1.370184 0.760352 0.052 Uiso 1 1 d GR . . . .
H3B H 0.507549 1.326347 0.849063 0.052 Uiso 1 1 d GR . . . .
C3 C 0.6395(5) 0.8053(7) 0.8794(4) 0.0375(17) Uani 1 1 d . . . . .
H3 H 0.657800 0.826527 0.938892 0.045 Uiso 1 1 calc R . . . .
C39 C 0.1130(5) 1.0519(8) 0.1432(5) 0.0408(19) Uani 1 1 d . . . . .
C8 C 0.5397(5) 1.1789(7) 0.7794(4) 0.0305(16) Uani 1 1 d . . . . .
C31 C 0.1167(6) 0.4412(8) 0.4073(5) 0.0443(19) Uani 1 1 d . . . . .
H31 H 0.085018 0.364419 0.429923 0.053 Uiso 1 1 calc R . . . .
C36 C 0.2483(5) 0.8139(7) 0.1581(4) 0.0379(17) Uani 1 1 d . . . . .
H36 H 0.294210 0.731967 0.163060 0.045 Uiso 1 1 calc R . . . .
C30 C 0.2139(5) 0.4894(8) 0.4530(5) 0.0412(18) Uani 1 1 d . . . . .
H30 H 0.247877 0.445726 0.507585 0.049 Uiso 1 1 calc R . . . .
C41 C 0.1475(5) 0.9669(8) 0.2204(5) 0.0388(18) Uani 1 1 d . . . . .
C38 C 0.1488(5) 1.0162(8) 0.0766(5) 0.0446(19) Uani 1 1 d . . . . .
H38 H 0.127717 1.075223 0.025616 0.054 Uiso 1 1 calc R . . . .
C18 C 0.8974(5) 0.2582(7) 0.5926(4) 0.0301(16) Uani 1 1 d . . . . .
H18 H 0.918652 0.160304 0.616306 0.036 Uiso 1 1 calc R . . . .
C28 C 0.3685(5) 0.6434(7) 0.4722(5) 0.0352(17) Uani 1 1 d . . . . .
C33 C 0.1114(5) 0.6167(8) 0.2952(4) 0.0446(19) Uani 1 1 d . . . . .
H33 H 0.074838 0.661713 0.241621 0.054 Uiso 1 1 calc R . . . .
C35 C 0.2156(5) 0.8497(7) 0.2263(4) 0.0386(18) Uani 1 1 d . . . . .
C37 C 0.2145(6) 0.8963(8) 0.0840(5) 0.047(2) Uani 1 1 d . . . . .
H37 H 0.236463 0.870826 0.037304 0.057 Uiso 1 1 calc R . . . .
C2 C 0.6530(6) 0.6624(7) 0.8518(5) 0.0399(19) Uani 1 1 d . . . . .
H2 H 0.679887 0.583588 0.892325 0.048 Uiso 1 1 calc R . . . .
C22 C 0.8061(5) 0.2941(7) 0.8037(4) 0.0375(16) Uani 1 1 d . . . . .
H22A H 0.754057 0.299247 0.831092 0.056 Uiso 1 1 calc GR . . . .
H22B H 0.790502 0.368098 0.756783 0.056 Uiso 1 1 calc GR . . . .
H22C H 0.872287 0.317725 0.846018 0.056 Uiso 1 1 calc GR . . . .
C32 C 0.0667(5) 0.5052(10) 0.3291(6) 0.046(2) Uani 1 1 d . . . . .
H32 H -0.000001 0.472289 0.297732 0.055 Uiso 1 1 calc R . . . .
C40 C 0.0422(6) 1.1821(7) 0.1344(5) 0.060(2) Uani 1 1 d . . . . .
H40A H -0.023189 1.144112 0.135208 0.090 Uiso 1 1 calc GR . . . .
H40B H 0.032745 1.234840 0.080076 0.090 Uiso 1 1 calc GR . . . .
H40C H 0.070450 1.253246 0.182055 0.090 Uiso 1 1 calc GR . . . .
C42 C 0.1121(6) 1.0072(9) 0.2937(5) 0.058(2) Uani 1 1 d . . . . .
H42A H 0.115191 1.117925 0.301840 0.087 Uiso 1 1 calc GR . . . .
H42B H 0.155648 0.957456 0.345996 0.087 Uiso 1 1 calc GR . . . .
H42C H 0.042143 0.972422 0.281104 0.087 Uiso 1 1 calc GR . . . .
C43 C 0.3040(8) 0.6327(11) 0.7245(7) 0.090(3) Uani 1 1 d . . . . .
H43A H 0.262072 0.692642 0.674586 0.108 Uiso 1 1 calc R . . . .
H43B H 0.257506 0.566127 0.742281 0.108 Uiso 1 1 calc R . . . .
C44 C 0.3480(9) 0.7318(16) 0.7898(8) 0.159(6) Uani 1 1 d . . . . .
H44A H 0.397138 0.795403 0.774899 0.239 Uiso 1 1 calc GR . . . .
H44B H 0.382715 0.674335 0.842173 0.239 Uiso 1 1 calc GR . . . .
H44C H 0.295908 0.796754 0.799291 0.239 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 2.313(4) . ?
Zn1 O2 2.041(4) . ?
Zn1 O3 2.283(4) . ?
Zn1 O4 2.077(4) . ?
Zn1 N2 2.126(5) . ?
Zn1 N1 2.073(5) . ?
Zn1 C13 2.517(6) . ?
Zn1 C28 2.531(7) . ?
O1 C13 1.247(7) . ?
O2 C13 1.285(7) . ?
O3 C28 1.271(7) . ?
O4 C28 1.272(7) . ?
N2 C6 1.357(7) . ?
N2 C12 1.336(7) . ?
N1 C1 1.330(7) . ?
N1 C5 1.370(7) . ?
N4 H4 0.8800 . ?
N4 C20 1.426(7) . ?
N4 C19 1.380(7) . ?
C14 C13 1.487(8) . ?
C14 C19 1.420(7) . ?
C14 C15 1.407(8) . ?
O5 H5A 0.8400 . ?
O5 C43 1.392(9) . ?
C25 H25 0.9500 . ?
C25 C23 1.391(8) . ?
C25 C26 1.367(9) . ?
C23 C21 1.426(8) . ?
C23 C24 1.501(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.402(8) . ?
C7 C6 1.430(8) . ?
C7 C10 1.397(8) . ?
C7 C8 1.440(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.376(8) . ?
C11 C10 1.380(8) . ?
C6 C5 1.415(8) . ?
C20 C27 1.387(8) . ?
C20 C21 1.389(8) . ?
C19 C18 1.406(8) . ?
N5 H5 0.8800 . ?
N5 C34 1.373(7) . ?
N5 C35 1.434(8) . ?
C12 H12 0.9500 . ?
C27 H27 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.388(8) . ?
C17 C18 1.374(8) . ?
C1 H1 0.9500 . ?
C1 C2 1.397(9) . ?
C29 C34 1.412(9) . ?
C29 C30 1.400(8) . ?
C29 C28 1.478(9) . ?
C5 C4 1.401(8) . ?
C10 H10 0.9500 . ?
C9 H9 0.9500 . ?
C9 C4 1.419(8) . ?
C9 C8 1.360(8) . ?
C21 C22 1.500(8) . ?
C16 H16 0.9500 . ?
C16 C15 1.390(8) . ?
C34 C33 1.416(9) . ?
C4 C3 1.413(8) . ?
C15 H15 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
N3 H3A 0.8798 . ?
N3 H3B 0.8800 . ?
N3 C8 1.398(7) . ?
C3 H3 0.9500 . ?
C3 C2 1.369(8) . ?
C39 C41 1.419(9) . ?
C39 C38 1.391(9) . ?
C39 C40 1.488(9) . ?
C31 H31 0.9500 . ?
C31 C30 1.386(9) . ?
C31 C32 1.370(10) . ?
C36 H36 0.9500 . ?
C36 C35 1.389(9) . ?
C36 C37 1.366(9) . ?
C30 H30 0.9500 . ?
C41 C35 1.385(9) . ?
C41 C42 1.499(9) . ?
C38 H38 0.9500 . ?
C38 C37 1.376(9) . ?
C18 H18 0.9500 . ?
C33 H33 0.9500 . ?
C33 C32 1.378(10) . ?
C37 H37 0.9500 . ?
C2 H2 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C32 H32 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.364(12) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 C13 29.53(16) . . ?
O1 Zn1 C28 102.13(17) . . ?
O2 Zn1 O1 59.94(15) . . ?
O2 Zn1 O3 94.07(16) . . ?
O2 Zn1 O4 133.88(17) . . ?
O2 Zn1 N2 112.71(17) . . ?
O2 Zn1 N1 112.42(18) . . ?
O2 Zn1 C13 30.53(17) . . ?
O2 Zn1 C28 116.60(19) . . ?
O3 Zn1 O1 109.10(16) . . ?
O3 Zn1 C13 105.38(18) . . ?
O3 Zn1 C28 30.05(17) . . ?
O4 Zn1 O1 91.19(16) . . ?
O4 Zn1 O3 60.07(17) . . ?
O4 Zn1 N2 104.67(18) . . ?
O4 Zn1 C13 115.32(19) . . ?
O4 Zn1 C28 30.03(18) . . ?
N2 Zn1 O1 160.66(18) . . ?
N2 Zn1 O3 88.68(18) . . ?
N2 Zn1 C13 139.5(2) . . ?
N2 Zn1 C28 97.1(2) . . ?
N1 Zn1 O1 87.65(17) . . ?
N1 Zn1 O3 153.36(16) . . ?
N1 Zn1 O4 100.25(19) . . ?
N1 Zn1 N2 78.81(19) . . ?
N1 Zn1 C13 99.3(2) . . ?
N1 Zn1 C28 128.0(2) . . ?
C13 Zn1 C28 114.15(19) . . ?
C13 O1 Zn1 84.3(4) . . ?
C13 O2 Zn1 95.7(4) . . ?
C28 O3 Zn1 85.9(4) . . ?
C28 O4 Zn1 95.2(4) . . ?
C6 N2 Zn1 112.2(4) . . ?
C12 N2 Zn1 128.6(4) . . ?
C12 N2 C6 119.1(5) . . ?
C1 N1 Zn1 127.7(4) . . ?
C1 N1 C5 118.1(5) . . ?
C5 N1 Zn1 114.2(4) . . ?
C20 N4 H4 119.0 . . ?
C19 N4 H4 119.0 . . ?
C19 N4 C20 122.0(5) . . ?
C19 C14 C13 122.6(5) . . ?
C15 C14 C13 118.6(5) . . ?
C15 C14 C19 118.8(5) . . ?
C43 O5 H5A 109.5 . . ?
O1 C13 Zn1 66.1(3) . . ?
O1 C13 O2 119.6(6) . . ?
O1 C13 C14 121.6(6) . . ?
O2 C13 Zn1 53.8(3) . . ?
O2 C13 C14 118.8(6) . . ?
C14 C13 Zn1 169.8(5) . . ?
C23 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
C26 C25 C23 121.8(6) . . ?
C25 C23 C21 119.1(6) . . ?
C25 C23 C24 121.0(6) . . ?
C21 C23 C24 119.9(6) . . ?
C25 C26 H26 120.2 . . ?
C25 C26 C27 119.5(6) . . ?
C27 C26 H26 120.2 . . ?
C6 C7 C8 118.2(5) . . ?
C10 C7 C6 116.4(6) . . ?
C10 C7 C8 125.3(6) . . ?
C12 C11 H11 120.2 . . ?
C12 C11 C10 119.7(6) . . ?
C10 C11 H11 120.2 . . ?
N2 C6 C7 122.1(5) . . ?
N2 C6 C5 118.0(5) . . ?
C5 C6 C7 120.0(6) . . ?
C27 C20 N4 119.5(6) . . ?
C27 C20 C21 121.5(6) . . ?
C21 C20 N4 119.0(5) . . ?
N4 C19 C14 121.3(5) . . ?
N4 C19 C18 120.1(5) . . ?
C18 C19 C14 118.6(5) . . ?
C34 N5 H5 116.8 . . ?
C34 N5 C35 126.3(6) . . ?
C35 N5 H5 116.8 . . ?
N2 C12 C11 122.3(6) . . ?
N2 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C26 C27 H27 120.2 . . ?
C20 C27 C26 119.7(6) . . ?
C20 C27 H27 120.2 . . ?
C16 C17 H17 119.0 . . ?
C18 C17 H17 119.0 . . ?
C18 C17 C16 121.9(6) . . ?
N1 C1 H1 119.0 . . ?
N1 C1 C2 122.1(6) . . ?
C2 C1 H1 119.0 . . ?
C34 C29 C28 122.8(6) . . ?
C30 C29 C34 118.0(6) . . ?
C30 C29 C28 119.2(6) . . ?
N1 C5 C6 116.7(6) . . ?
N1 C5 C4 123.2(6) . . ?
C4 C5 C6 120.1(6) . . ?
C7 C10 H10 119.8 . . ?
C11 C10 C7 120.3(6) . . ?
C11 C10 H10 119.8 . . ?
C4 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C4 121.1(6) . . ?
C23 C21 C22 119.5(6) . . ?
C20 C21 C23 118.4(6) . . ?
C20 C21 C22 122.1(5) . . ?
C17 C16 H16 120.9 . . ?
C17 C16 C15 118.2(6) . . ?
C15 C16 H16 120.9 . . ?
N5 C34 C29 119.6(6) . . ?
N5 C34 C33 121.1(6) . . ?
C29 C34 C33 119.3(6) . . ?
C5 C4 C9 119.7(6) . . ?
C5 C4 C3 117.1(6) . . ?
C3 C4 C9 123.2(6) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 C14 121.8(6) . . ?
C16 C15 H15 119.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H3A N3 H3B 109.5 . . ?
C8 N3 H3A 109.5 . . ?
C8 N3 H3B 109.6 . . ?
C4 C3 H3 120.4 . . ?
C2 C3 C4 119.1(6) . . ?
C2 C3 H3 120.4 . . ?
C41 C39 C40 120.5(7) . . ?
C38 C39 C41 119.5(6) . . ?
C38 C39 C40 120.0(6) . . ?
C9 C8 C7 120.8(6) . . ?
C9 C8 N3 120.6(6) . . ?
N3 C8 C7 118.5(6) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C32 C31 C30 119.4(7) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C37 C36 C35 120.1(6) . . ?
C29 C30 H30 119.0 . . ?
C31 C30 C29 122.0(7) . . ?
C31 C30 H30 119.0 . . ?
C39 C41 C42 120.1(6) . . ?
C35 C41 C39 118.2(6) . . ?
C35 C41 C42 121.7(6) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 C39 120.7(7) . . ?
C37 C38 H38 119.7 . . ?
C19 C18 H18 119.7 . . ?
C17 C18 C19 120.6(6) . . ?
C17 C18 H18 119.7 . . ?
O3 C28 Zn1 64.1(4) . . ?
O3 C28 O4 118.8(6) . . ?
O3 C28 C29 121.4(6) . . ?
O4 C28 Zn1 54.8(3) . . ?
O4 C28 C29 119.7(6) . . ?
C29 C28 Zn1 174.2(5) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 C34 120.2(7) . . ?
C32 C33 H33 119.9 . . ?
C36 C35 N5 118.2(6) . . ?
C41 C35 N5 120.5(6) . . ?
C41 C35 C36 121.3(6) . . ?
C36 C37 C38 120.3(7) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.4(6) . . ?
C3 C2 H2 119.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C31 C32 C33 121.1(7) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O5 C43 H43A 108.0 . . ?
O5 C43 H43B 108.0 . . ?
H43A C43 H43B 107.2 . . ?
C44 C43 O5 117.3(10) . . ?
C44 C43 H43A 108.0 . . ?
C44 C43 H43B 108.0 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N4 H4 O1 0.88 2.13 2.684(6) 120.4 .
O5 H5A O4 0.84 1.89 2.702(7) 161.5 .
N5 H5 O3 0.88 1.94 2.655(7) 136.9 .

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.891(15)
2 0.109(15)

