# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1991841'
loop_
_audit_author_name
_audit_author_address
'Dr Manjit Kr. Bhattacharyya'
;Cotton University
India
;
_audit_update_record             
;
2021-03-16 deposited with the CCDC.	2021-06-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H60 N12 O14 Zn3'
_chemical_formula_weight         1165.14

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'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

_vrf_PLAT341_shelx               
;
PROBLEM: Low Bond Precision on C-C Bonds . 0.00958 Ang.
x,y,z = 1_555 Check
RESPONSE: Due to weak diffraction and disorder in the atom
positions. 
;

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                   13.7070(8)
_cell_length_b                   28.9106(18)
_cell_length_c                   13.0438(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.887(2)
_cell_angle_gamma                90
_cell_volume                     5166.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9498
_cell_measurement_theta_min      3.057
_cell_measurement_theta_max      67.073

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_F_000             2416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.430
_exptl_absorpt_coefficient_mu    2.254
_shelx_estimated_absorpt_T_min   0.405
_shelx_estimated_absorpt_T_max   0.444
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.3783
_exptl_absorpt_correction_T_max  0.7306
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1562 before and 0.1024 after correction.
The Ratio of minimum to maximum transmission is 0.5155.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            127573
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.057
_diffrn_reflns_theta_max         68.226
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9432
_reflns_number_gt                9249
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+41.0440P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00039(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9432
_refine_ls_number_parameters     667
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0769
_refine_ls_wR_factor_ref         0.1944
_refine_ls_wR_factor_gt          0.1941
_refine_ls_goodness_of_fit_ref   1.372
_refine_ls_restrained_S_all      1.372
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.67048(6) 0.39935(3) 0.08270(6) 0.0247(2) Uani 1 1 d . . . . .
Zn2 Zn 0.32315(6) 0.33325(3) 0.42291(7) 0.0264(2) Uani 1 1 d . . . . .
Zn3 Zn -0.08523(6) 0.38442(3) 0.67730(7) 0.0277(2) Uani 1 1 d . . . . .
O1A O 0.7197(3) 0.34326(15) 0.0176(4) 0.0319(10) Uani 1 1 d . . . . .
O1B O 0.2793(3) 0.34169(16) 0.2807(3) 0.0296(10) Uani 1 1 d . . . . .
O1C O 0.0347(3) 0.41782(17) 0.7206(4) 0.0382(12) Uani 1 1 d . . . . .
O3A O 0.8600(4) 0.35225(19) 0.1061(4) 0.0428(13) Uani 1 1 d . . . . .
O3B O 0.3956(3) 0.39488(16) 0.2684(4) 0.0336(11) Uani 1 1 d . . . . .
O3C O 0.1104(3) 0.35250(16) 0.6838(4) 0.0346(11) Uani 1 1 d . . . . .
O7A O 0.8803(4) 0.36875(16) -0.1324(4) 0.0357(11) Uani 1 1 d . . . . .
O7B O 0.5267(3) 0.34632(15) 0.1408(3) 0.0278(10) Uani 1 1 d . . . . .
O7C O 0.1980(3) 0.39786(17) 0.5074(4) 0.0348(11) Uani 1 1 d . . . . .
O8A O 0.8832(3) 0.32270(17) -0.2660(3) 0.0328(11) Uani 1 1 d . . . . .
O8B O 0.5338(3) 0.40153(16) 0.0236(4) 0.0303(10) Uani 1 1 d . . . . .
O8C O 0.3488(3) 0.37351(16) 0.5423(4) 0.0315(10) Uani 1 1 d . . . . .
N11 N 0.6749(4) 0.41971(18) 0.2301(4) 0.0239(11) Uani 1 1 d . . . . .
N11' N 0.7332(4) 0.45318(18) 0.0097(4) 0.0249(11) Uani 1 1 d . . . . .
N12 N 0.5964(4) 0.41660(18) 0.2905(4) 0.0262(11) Uani 1 1 d . . . . .
H12 H 0.541728 0.402342 0.272635 0.031 Uiso 1 1 calc R U . . .
N12' N 0.8177(3) 0.45068(18) -0.0400(4) 0.0248(11) Uani 1 1 d . . . . .
H12' H 0.846448 0.424565 -0.056075 0.030 Uiso 1 1 calc R U . . .
N21 N 0.2275(4) 0.28383(19) 0.4644(4) 0.0289(12) Uani 1 1 d . . . . .
N21' N 0.4541(4) 0.30025(18) 0.4122(4) 0.0263(11) Uani 1 1 d . . . . .
N22 N 0.1710(4) 0.28584(19) 0.5480(4) 0.0274(12) Uani 1 1 d . . . . .
H22 H 0.167532 0.309856 0.589161 0.033 Uiso 1 1 calc R U . . .
N22' N 0.5113(4) 0.29898(18) 0.3307(4) 0.0251(11) Uani 1 1 d . . . . .
H22' H 0.501240 0.315568 0.274766 0.030 Uiso 1 1 calc R U . . .
N31 N -0.1877(4) 0.43546(19) 0.6758(4) 0.0252(11) Uani 1 1 d . . . . .
N31' N -0.0774(4) 0.36879(19) 0.5272(4) 0.0274(12) Uani 1 1 d . . . . .
N32 N -0.2717(4) 0.43484(19) 0.7282(4) 0.0251(11) Uani 1 1 d . . . . .
H32 H -0.293006 0.410742 0.762146 0.030 Uiso 1 1 calc R U . . .
N32' N 0.0004(4) 0.37640(19) 0.4674(4) 0.0281(12) Uani 1 1 d . . . . .
H32' H 0.057424 0.386377 0.491102 0.034 Uiso 1 1 calc R U . . .
C2A C 0.8073(5) 0.3316(2) 0.0430(5) 0.0253(13) Uani 1 1 d . . . . .
C2B C 0.3320(4) 0.3690(2) 0.2291(5) 0.0285(14) Uani 1 1 d . . . . .
C2C C 0.1106(4) 0.3933(2) 0.7102(5) 0.0267(13) Uani 1 1 d . . . . .
C4A C 0.8437(4) 0.2887(2) -0.0090(5) 0.0279(14) Uani 1 1 d . . . . .
H4A H 0.844175 0.260649 0.028908 0.033 Uiso 1 1 calc R U . . .
C4B C 0.3117(5) 0.3669(2) 0.1164(5) 0.0298(14) Uani 1 1 d . . . . .
H4B H 0.245554 0.365215 0.092555 0.036 Uiso 1 1 calc R U . . .
C4C C 0.2052(5) 0.4183(2) 0.7317(6) 0.0347(16) Uani 1 1 d . . . . .
H4C H 0.213922 0.434058 0.795224 0.042 Uiso 1 1 calc R U . . .
C5A C 0.8748(4) 0.2874(2) -0.1031(5) 0.0294(14) Uani 1 1 d . . . . .
H5A H 0.895478 0.258656 -0.130001 0.035 Uiso 1 1 calc R U . . .
C5B C 0.3802(5) 0.3672(2) 0.0476(5) 0.0292(14) Uani 1 1 d . . . . .
H5B H 0.360311 0.364672 -0.022697 0.035 Uiso 1 1 calc R U . . .
C5C C 0.2772(5) 0.4195(2) 0.6660(6) 0.0338(16) Uani 1 1 d . . . . .
H5C H 0.334991 0.435964 0.685001 0.041 Uiso 1 1 calc R U . . .
C6A C 0.8789(4) 0.3291(2) -0.1693(5) 0.0269(14) Uani 1 1 d . . . . .
C6B C 0.4877(5) 0.3712(2) 0.0733(5) 0.0258(13) Uani 1 1 d . . . . .
C6C C 0.2719(5) 0.3961(2) 0.5638(6) 0.0304(15) Uani 1 1 d . . . . .
C13 C 0.6125(5) 0.4379(2) 0.3809(5) 0.0267(13) Uani 1 1 d . . . . .
C13' C 0.8528(4) 0.4928(2) -0.0623(4) 0.0223(12) Uani 1 1 d . . . . .
C14 C 0.7050(5) 0.4563(2) 0.3784(5) 0.0314(15) Uani 1 1 d . . . . .
H14 H 0.737254 0.473828 0.431024 0.038 Uiso 1 1 calc R U . . .
C14' C 0.7884(4) 0.5241(2) -0.0226(5) 0.0242(13) Uani 1 1 d . . . . .
H14' H 0.793235 0.556884 -0.025235 0.029 Uiso 1 1 calc R U . . .
C15 C 0.7426(4) 0.4443(2) 0.2839(5) 0.0265(13) Uani 1 1 d . . . . .
C15' C 0.7143(4) 0.4983(2) 0.0225(5) 0.0234(13) Uani 1 1 d . . . . .
C16 C 0.5387(5) 0.4380(3) 0.4613(6) 0.0396(17) Uani 1 1 d . . . . .
H16A H 0.527042 0.406195 0.483827 0.059 Uiso 1 1 calc R U . . .
H16B H 0.477618 0.451295 0.433472 0.059 Uiso 1 1 calc R U . . .
H16C H 0.562590 0.456541 0.519796 0.059 Uiso 1 1 calc R U . . .
C16' C 0.9422(5) 0.4999(2) -0.1205(5) 0.0273(14) Uani 1 1 d . . . . .
H16D H 0.985354 0.473126 -0.111163 0.041 Uiso 1 1 calc R U . . .
H16E H 0.975863 0.527819 -0.095420 0.041 Uiso 1 1 calc R U . . .
H16F H 0.924624 0.503568 -0.193462 0.041 Uiso 1 1 calc R U . . .
C17 C 0.8402(4) 0.4552(3) 0.2412(5) 0.0307(14) Uani 1 1 d . . . . .
H17A H 0.835009 0.483135 0.198892 0.046 Uiso 1 1 calc R U . . .
H17B H 0.861541 0.429228 0.199106 0.046 Uiso 1 1 calc R U . . .
H17C H 0.887865 0.460298 0.297721 0.046 Uiso 1 1 calc R U . . .
C17' C 0.6260(4) 0.5138(2) 0.0768(5) 0.0285(14) Uani 1 1 d . . . . .
H17D H 0.644028 0.521125 0.148298 0.043 Uiso 1 1 calc R U . . .
H17E H 0.577032 0.489102 0.074819 0.043 Uiso 1 1 calc R U . . .
H17F H 0.598850 0.541452 0.042949 0.043 Uiso 1 1 calc R U . . .
C23 C 0.1207(5) 0.2460(2) 0.5594(6) 0.0356(16) Uani 1 1 d . . . . .
C23' C 0.5861(4) 0.2691(2) 0.3452(5) 0.0244(13) Uani 1 1 d . . . . .
C24 C 0.1469(5) 0.2175(2) 0.4805(6) 0.0370(16) Uani 1 1 d . . . . .
H24 H 0.124005 0.186973 0.467737 0.044 Uiso 1 1 calc R U . . .
C24' C 0.5751(5) 0.2499(2) 0.4413(5) 0.0309(15) Uani 1 1 d . . . . .
H24' H 0.616011 0.227359 0.473755 0.037 Uiso 1 1 calc R U . . .
C25 C 0.2134(5) 0.2419(2) 0.4230(6) 0.0318(15) Uani 1 1 d . . . . .
C25' C 0.4926(5) 0.2701(2) 0.4808(5) 0.0273(14) Uani 1 1 d . . . . .
C26 C 0.0543(6) 0.2400(3) 0.6471(6) 0.0435(18) Uani 1 1 d . . . . .
H26A H 0.010200 0.213913 0.632987 0.065 Uiso 1 1 calc R U . . .
H26B H 0.015904 0.268262 0.655686 0.065 Uiso 1 1 calc R U . . .
H26C H 0.093192 0.233901 0.709969 0.065 Uiso 1 1 calc R U . . .
C26' C 0.6614(5) 0.2631(2) 0.2659(6) 0.0336(15) Uani 1 1 d . . . . .
H26D H 0.725550 0.271872 0.295033 0.050 Uiso 1 1 calc R U . . .
H26E H 0.645063 0.282756 0.206662 0.050 Uiso 1 1 calc R U . . .
H26F H 0.662908 0.230642 0.244150 0.050 Uiso 1 1 calc R U . . .
C27 C 0.2670(5) 0.2263(3) 0.3313(6) 0.0406(17) Uani 1 1 d . . . . .
H27A H 0.270742 0.251870 0.282237 0.061 Uiso 1 1 calc R U . . .
H27B H 0.232309 0.200225 0.298807 0.061 Uiso 1 1 calc R U . . .
H27C H 0.333085 0.216601 0.352618 0.061 Uiso 1 1 calc R U . . .
C27' C 0.4471(5) 0.2625(3) 0.5820(6) 0.0368(16) Uani 1 1 d . . . . .
H27D H 0.421696 0.291862 0.607320 0.055 Uiso 1 1 calc R U . . .
H27E H 0.496243 0.250343 0.631208 0.055 Uiso 1 1 calc R U . . .
H27F H 0.393506 0.240194 0.573766 0.055 Uiso 1 1 calc R U . . .
C33 C -0.3180(4) 0.4756(2) 0.7217(5) 0.0269(13) Uani 1 1 d . . . . .
C33' C -0.0196(5) 0.3670(2) 0.3679(5) 0.0322(15) Uani 1 1 d . . . . .
C34 C -0.2624(5) 0.5043(2) 0.6628(5) 0.0284(14) Uani 1 1 d . . . . .
H34 H -0.276150 0.535423 0.643903 0.034 Uiso 1 1 calc R U . . .
C34' C -0.1152(5) 0.3522(2) 0.3628(6) 0.0348(16) Uani 1 1 d . . . . .
H34' H -0.151286 0.342722 0.303022 0.042 Uiso 1 1 calc R U . . .
C35 C -0.1822(5) 0.4780(2) 0.6369(5) 0.0280(14) Uani 1 1 d . . . . .
C35' C -0.1486(5) 0.3538(2) 0.4620(5) 0.0299(14) Uani 1 1 d . . . . .
C36 C -0.4122(5) 0.4839(3) 0.7735(5) 0.0327(15) Uani 1 1 d . . . . .
H36A H -0.466906 0.475704 0.726679 0.049 Uiso 1 1 calc R U . . .
H36B H -0.417005 0.516608 0.792333 0.049 Uiso 1 1 calc R U . . .
H36C H -0.414509 0.464782 0.835441 0.049 Uiso 1 1 calc R U . . .
C36' C 0.0536(5) 0.3741(3) 0.2878(6) 0.0424(18) Uani 1 1 d . . . . .
H36D H 0.077448 0.406079 0.290902 0.064 Uiso 1 1 calc R U . . .
H36E H 0.023300 0.368198 0.219971 0.064 Uiso 1 1 calc R U . . .
H36F H 0.108462 0.352824 0.299675 0.064 Uiso 1 1 calc R U . . .
C37 C -0.0973(5) 0.4919(3) 0.5732(5) 0.0327(15) Uani 1 1 d . . . . .
H37A H -0.037501 0.492324 0.616398 0.049 Uiso 1 1 calc R U . . .
H37B H -0.109132 0.522747 0.544306 0.049 Uiso 1 1 calc R U . . .
H37C H -0.090167 0.469564 0.517374 0.049 Uiso 1 1 calc R U . . .
C37' C -0.2472(5) 0.3428(3) 0.5019(6) 0.0395(17) Uani 1 1 d . . . . .
H37D H -0.241464 0.317266 0.551096 0.059 Uiso 1 1 calc R U . . .
H37E H -0.291413 0.333893 0.444761 0.059 Uiso 1 1 calc R U . . .
H37F H -0.273196 0.370167 0.536069 0.059 Uiso 1 1 calc R U . . .
O1S O -0.3548(3) 0.35678(18) 0.8118(4) 0.0392(12) Uani 1 1 d . . . . .
H H -0.344671 0.351816 0.874739 0.059 Uiso 1 1 calc R U . . .
C2S C -0.4579(6) 0.3561(3) 0.7886(8) 0.055(2) Uani 1 1 d . . . . .
HA H -0.469971 0.363919 0.716212 0.083 Uiso 1 1 calc R U . . .
HB H -0.490505 0.378697 0.831754 0.083 Uiso 1 1 calc R U . . .
HC H -0.483685 0.325114 0.802039 0.083 Uiso 1 1 calc R U . . .
O1W O 0.0421(4) 0.3894(2) 0.0078(6) 0.0618(17) Uani 1 1 d G . . . .
HD H 0.011643 0.388171 -0.051833 0.093 Uiso 1 1 d G U . . .
HE H 0.002319 0.376262 0.049487 0.093 Uiso 1 1 d G U . . .


_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 O1A 1.960(5) . ?
Zn1 O8B 2.003(4) . ?
Zn1 N11 2.009(5) . ?
Zn1 N11' 2.030(5) . ?
Zn2 O1B 1.947(5) . ?
Zn2 O8C 1.967(5) . ?
Zn2 N21 2.025(6) . ?
Zn2 N21' 2.041(5) . ?
Zn3 O1C 1.973(5) . ?
Zn3 O8A 1.985(5) 1_456 ?
Zn3 N31' 2.016(5) . ?
Zn3 N31 2.037(5) . ?
O1A C2A 1.281(8) . ?
O1B C2B 1.278(8) . ?
O1C C2C 1.269(8) . ?
O3A C2A 1.232(8) . ?
O3B C2B 1.246(8) . ?
O3C C2C 1.230(8) . ?
O7A C6A 1.243(8) . ?
O7B C6B 1.244(8) . ?
O7C C6C 1.232(8) . ?
O8A C6A 1.278(8) . ?
O8B C6B 1.271(8) . ?
O8C C6C 1.278(8) . ?
N11 C15 1.347(8) . ?
N11 N12 1.357(7) . ?
N11' C15' 1.341(8) . ?
N11' N12' 1.348(7) . ?
N12 C13 1.343(8) . ?
N12 H12 0.8800 . ?
N12' C13' 1.344(8) . ?
N12' H12' 0.8800 . ?
N21 C25 1.340(9) . ?
N21 N22 1.359(8) . ?
N21' N22' 1.343(7) . ?
N21' C25' 1.345(8) . ?
N22 C23 1.353(9) . ?
N22 H22 0.8800 . ?
N22' C23' 1.350(8) . ?
N22' H22' 0.8800 . ?
N31 C35 1.335(8) . ?
N31 N32 1.359(7) . ?
N31' C35' 1.345(8) . ?
N31' N32' 1.359(7) . ?
N32 C33 1.340(8) . ?
N32 H32 0.8800 . ?
N32' C33' 1.346(9) . ?
N32' H32' 0.8800 . ?
C2A C4A 1.505(9) . ?
C2B C4B 1.488(10) . ?
C2C C4C 1.502(9) . ?
C4A C5A 1.314(10) . ?
C4A H4A 0.9500 . ?
C4B C5B 1.320(10) . ?
C4B H4B 0.9500 . ?
C4C C5C 1.328(10) . ?
C4C H4C 0.9500 . ?
C5A C6A 1.484(9) . ?
C5A H5A 0.9500 . ?
C5B C6B 1.506(8) . ?
C5B H5B 0.9500 . ?
C5C C6C 1.495(10) . ?
C5C H5C 0.9500 . ?
C13 C14 1.376(9) . ?
C13 C16 1.481(10) . ?
C13' C14' 1.378(9) . ?
C13' C16' 1.477(8) . ?
C14 C15 1.395(10) . ?
C14 H14 0.9500 . ?
C14' C15' 1.406(9) . ?
C14' H14' 0.9500 . ?
C15 C17 1.500(9) . ?
C15' C17' 1.492(8) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16' H16D 0.9800 . ?
C16' H16E 0.9800 . ?
C16' H16F 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17' H17D 0.9800 . ?
C17' H17E 0.9800 . ?
C17' H17F 0.9800 . ?
C23 C24 1.376(11) . ?
C23 C26 1.495(11) . ?
C23' C24' 1.383(9) . ?
C23' C26' 1.495(9) . ?
C24 C25 1.390(10) . ?
C24 H24 0.9500 . ?
C24' C25' 1.387(10) . ?
C24' H24' 0.9500 . ?
C25 C27 1.494(10) . ?
C25' C27' 1.495(10) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26' H26D 0.9800 . ?
C26' H26E 0.9800 . ?
C26' H26F 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27' H27D 0.9800 . ?
C27' H27E 0.9800 . ?
C27' H27F 0.9800 . ?
C33 C34 1.378(9) . ?
C33 C36 1.496(9) . ?
C33' C34' 1.378(10) . ?
C33' C36' 1.487(10) . ?
C34 C35 1.387(9) . ?
C34 H34 0.9500 . ?
C34' C35' 1.386(10) . ?
C34' H34' 0.9500 . ?
C35 C37 1.506(9) . ?
C35' C37' 1.499(10) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36' H36D 0.9800 . ?
C36' H36E 0.9800 . ?
C36' H36F 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37' H37D 0.9800 . ?
C37' H37E 0.9800 . ?
C37' H37F 0.9800 . ?
O1S C2S 1.436(10) . ?
O1S H 0.8400 . ?
C2S HA 0.9800 . ?
C2S HB 0.9800 . ?
C2S HC 0.9800 . ?
O1W HD 0.8707 . ?
O1W HE 0.8698 . ?

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
O1A Zn1 O8B 100.95(19) . . ?
O1A Zn1 N11 131.0(2) . . ?
O8B Zn1 N11 110.9(2) . . ?
O1A Zn1 N11' 105.9(2) . . ?
O8B Zn1 N11' 101.56(19) . . ?
N11 Zn1 N11' 103.0(2) . . ?
O1B Zn2 O8C 136.2(2) . . ?
O1B Zn2 N21 99.2(2) . . ?
O8C Zn2 N21 107.8(2) . . ?
O1B Zn2 N21' 103.8(2) . . ?
O8C Zn2 N21' 101.3(2) . . ?
N21 Zn2 N21' 105.5(2) . . ?
O1C Zn3 O8A 121.5(2) . 1_456 ?
O1C Zn3 N31' 108.5(2) . . ?
O8A Zn3 N31' 100.4(2) 1_456 . ?
O1C Zn3 N31 102.5(2) . . ?
O8A Zn3 N31 119.8(2) 1_456 . ?
N31' Zn3 N31 102.2(2) . . ?
C2A O1A Zn1 116.1(4) . . ?
C2B O1B Zn2 114.7(4) . . ?
C2C O1C Zn3 112.0(4) . . ?
C6A O8A Zn3 104.8(4) . 1_654 ?
C6B O8B Zn1 104.8(4) . . ?
C6C O8C Zn2 110.4(4) . . ?
C15 N11 N12 106.1(5) . . ?
C15 N11 Zn1 130.7(4) . . ?
N12 N11 Zn1 122.5(4) . . ?
C15' N11' N12' 106.6(5) . . ?
C15' N11' Zn1 126.9(4) . . ?
N12' N11' Zn1 124.6(4) . . ?
C13 N12 N11 111.7(5) . . ?
C13 N12 H12 124.2 . . ?
N11 N12 H12 124.2 . . ?
C13' N12' N11' 112.0(5) . . ?
C13' N12' H12' 124.0 . . ?
N11' N12' H12' 124.0 . . ?
C25 N21 N22 106.5(5) . . ?
C25 N21 Zn2 128.1(5) . . ?
N22 N21 Zn2 125.1(4) . . ?
N22' N21' C25' 106.4(5) . . ?
N22' N21' Zn2 127.2(4) . . ?
C25' N21' Zn2 125.8(5) . . ?
C23 N22 N21 111.0(6) . . ?
C23 N22 H22 124.5 . . ?
N21 N22 H22 124.5 . . ?
N21' N22' C23' 111.5(5) . . ?
N21' N22' H22' 124.2 . . ?
C23' N22' H22' 124.2 . . ?
C35 N31 N32 105.2(5) . . ?
C35 N31 Zn3 128.7(4) . . ?
N32 N31 Zn3 125.5(4) . . ?
C35' N31' N32' 104.8(5) . . ?
C35' N31' Zn3 128.7(5) . . ?
N32' N31' Zn3 126.1(4) . . ?
C33 N32 N31 111.3(5) . . ?
C33 N32 H32 124.3 . . ?
N31 N32 H32 124.3 . . ?
C33' N32' N31' 112.5(5) . . ?
C33' N32' H32' 123.8 . . ?
N31' N32' H32' 123.8 . . ?
O3A C2A O1A 124.7(6) . . ?
O3A C2A C4A 120.3(6) . . ?
O1A C2A C4A 115.0(5) . . ?
O3B C2B O1B 123.7(6) . . ?
O3B C2B C4B 122.5(6) . . ?
O1B C2B C4B 113.8(6) . . ?
O3C C2C O1C 124.8(6) . . ?
O3C C2C C4C 120.5(6) . . ?
O1C C2C C4C 114.7(6) . . ?
C5A C4A C2A 124.5(6) . . ?
C5A C4A H4A 117.7 . . ?
C2A C4A H4A 117.7 . . ?
C5B C4B C2B 123.9(6) . . ?
C5B C4B H4B 118.1 . . ?
C2B C4B H4B 118.1 . . ?
C5C C4C C2C 123.2(6) . . ?
C5C C4C H4C 118.4 . . ?
C2C C4C H4C 118.4 . . ?
C4A C5A C6A 122.7(6) . . ?
C4A C5A H5A 118.6 . . ?
C6A C5A H5A 118.6 . . ?
C4B C5B C6B 124.2(6) . . ?
C4B C5B H5B 117.9 . . ?
C6B C5B H5B 117.9 . . ?
C4C C5C C6C 123.2(6) . . ?
C4C C5C H5C 118.4 . . ?
C6C C5C H5C 118.4 . . ?
O7A C6A O8A 121.0(6) . . ?
O7A C6A C5A 121.6(6) . . ?
O8A C6A C5A 117.4(6) . . ?
O7B C6B O8B 123.4(6) . . ?
O7B C6B C5B 120.5(6) . . ?
O8B C6B C5B 116.0(6) . . ?
O7C C6C O8C 123.9(7) . . ?
O7C C6C C5C 121.9(6) . . ?
O8C C6C C5C 114.2(6) . . ?
N12 C13 C14 106.3(6) . . ?
N12 C13 C16 121.7(6) . . ?
C14 C13 C16 131.9(6) . . ?
N12' C13' C14' 106.0(5) . . ?
N12' C13' C16' 123.1(6) . . ?
C14' C13' C16' 130.8(6) . . ?
C13 C14 C15 106.9(6) . . ?
C13 C14 H14 126.5 . . ?
C15 C14 H14 126.5 . . ?
C13' C14' C15' 106.8(6) . . ?
C13' C14' H14' 126.6 . . ?
C15' C14' H14' 126.6 . . ?
N11 C15 C14 108.9(6) . . ?
N11 C15 C17 121.7(6) . . ?
C14 C15 C17 129.4(6) . . ?
N11' C15' C14' 108.6(5) . . ?
N11' C15' C17' 121.0(6) . . ?
C14' C15' C17' 130.4(6) . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13' C16' H16D 109.5 . . ?
C13' C16' H16E 109.5 . . ?
H16D C16' H16E 109.5 . . ?
C13' C16' H16F 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15' C17' H17D 109.5 . . ?
C15' C17' H17E 109.5 . . ?
H17D C17' H17E 109.5 . . ?
C15' C17' H17F 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
N22 C23 C24 106.3(7) . . ?
N22 C23 C26 120.6(7) . . ?
C24 C23 C26 133.1(7) . . ?
N22' C23' C24' 106.2(6) . . ?
N22' C23' C26' 121.1(6) . . ?
C24' C23' C26' 132.7(6) . . ?
C23 C24 C25 107.0(6) . . ?
C23 C24 H24 126.5 . . ?
C25 C24 H24 126.5 . . ?
C23' C24' C25' 106.4(6) . . ?
C23' C24' H24' 126.8 . . ?
C25' C24' H24' 126.8 . . ?
N21 C25 C24 109.2(6) . . ?
N21 C25 C27 121.8(6) . . ?
C24 C25 C27 128.9(6) . . ?
N21' C25' C24' 109.5(6) . . ?
N21' C25' C27' 121.1(6) . . ?
C24' C25' C27' 129.5(6) . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23' C26' H26D 109.5 . . ?
C23' C26' H26E 109.5 . . ?
H26D C26' H26E 109.5 . . ?
C23' C26' H26F 109.5 . . ?
H26D C26' H26F 109.5 . . ?
H26E C26' H26F 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25' C27' H27D 109.5 . . ?
C25' C27' H27E 109.5 . . ?
H27D C27' H27E 109.5 . . ?
C25' C27' H27F 109.5 . . ?
H27D C27' H27F 109.5 . . ?
H27E C27' H27F 109.5 . . ?
N32 C33 C34 107.2(6) . . ?
N32 C33 C36 121.7(6) . . ?
C34 C33 C36 131.1(6) . . ?
N32' C33' C34' 105.8(6) . . ?
N32' C33' C36' 121.9(6) . . ?
C34' C33' C36' 132.3(7) . . ?
C33 C34 C35 105.3(6) . . ?
C33 C34 H34 127.3 . . ?
C35 C34 H34 127.3 . . ?
C33' C34' C35' 106.7(6) . . ?
C33' C34' H34' 126.6 . . ?
C35' C34' H34' 126.6 . . ?
N31 C35 C34 110.9(6) . . ?
N31 C35 C37 120.6(6) . . ?
C34 C35 C37 128.5(6) . . ?
N31' C35' C34' 110.2(6) . . ?
N31' C35' C37' 119.5(6) . . ?
C34' C35' C37' 130.3(6) . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33' C36' H36D 109.5 . . ?
C33' C36' H36E 109.5 . . ?
H36D C36' H36E 109.5 . . ?
C33' C36' H36F 109.5 . . ?
H36D C36' H36F 109.5 . . ?
H36E C36' H36F 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35' C37' H37D 109.5 . . ?
C35' C37' H37E 109.5 . . ?
H37D C37' H37E 109.5 . . ?
C35' C37' H37F 109.5 . . ?
H37D C37' H37F 109.5 . . ?
H37E C37' H37F 109.5 . . ?
C2S O1S H 109.5 . . ?
O1S C2S HA 109.5 . . ?
O1S C2S HB 109.5 . . ?
HA C2S HB 109.5 . . ?
O1S C2S HC 109.5 . . ?
HA C2S HC 109.5 . . ?
HB C2S HC 109.5 . . ?
HD O1W HE 104.4 . . ?

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
C15 N11 N12 C13 -0.6(7) . . . . ?
Zn1 N11 N12 C13 -171.5(4) . . . . ?
C15' N11' N12' C13' -1.6(7) . . . . ?
Zn1 N11' N12' C13' -166.8(4) . . . . ?
C25 N21 N22 C23 -0.6(7) . . . . ?
Zn2 N21 N22 C23 -175.1(4) . . . . ?
C25' N21' N22' C23' -0.5(7) . . . . ?
Zn2 N21' N22' C23' -171.8(4) . . . . ?
C35 N31 N32 C33 0.6(7) . . . . ?
Zn3 N31 N32 C33 172.4(4) . . . . ?
C35' N31' N32' C33' 0.3(7) . . . . ?
Zn3 N31' N32' C33' -173.2(4) . . . . ?
Zn1 O1A C2A O3A 2.0(9) . . . . ?
Zn1 O1A C2A C4A -179.3(4) . . . . ?
Zn2 O1B C2B O3B -12.4(8) . . . . ?
Zn2 O1B C2B C4B 166.8(4) . . . . ?
Zn3 O1C C2C O3C -5.1(9) . . . . ?
Zn3 O1C C2C C4C 174.0(5) . . . . ?
O3A C2A C4A C5A -102.2(8) . . . . ?
O1A C2A C4A C5A 78.9(8) . . . . ?
O3B C2B C4B C5B 41.2(10) . . . . ?
O1B C2B C4B C5B -138.0(7) . . . . ?
O3C C2C C4C C5C 52.4(10) . . . . ?
O1C C2C C4C C5C -126.8(8) . . . . ?
C2A C4A C5A C6A 1.0(10) . . . . ?
C2B C4B C5B C6B -2.0(11) . . . . ?
C2C C4C C5C C6C 0.1(11) . . . . ?
Zn3 O8A C6A O7A 9.7(7) 1_654 . . . ?
Zn3 O8A C6A C5A -168.8(4) 1_654 . . . ?
C4A C5A C6A O7A 20.9(10) . . . . ?
C4A C5A C6A O8A -160.7(6) . . . . ?
Zn1 O8B C6B O7B -1.9(7) . . . . ?
Zn1 O8B C6B C5B 177.0(5) . . . . ?
C4B C5B C6B O7B 48.6(10) . . . . ?
C4B C5B C6B O8B -130.4(7) . . . . ?
Zn2 O8C C6C O7C -11.1(8) . . . . ?
Zn2 O8C C6C C5C 167.2(4) . . . . ?
C4C C5C C6C O7C 43.3(11) . . . . ?
C4C C5C C6C O8C -135.0(7) . . . . ?
N11 N12 C13 C14 0.9(7) . . . . ?
N11 N12 C13 C16 -178.0(6) . . . . ?
N11' N12' C13' C14' 1.4(7) . . . . ?
N11' N12' C13' C16' -177.3(5) . . . . ?
N12 C13 C14 C15 -0.8(8) . . . . ?
C16 C13 C14 C15 177.9(7) . . . . ?
N12' C13' C14' C15' -0.5(7) . . . . ?
C16' C13' C14' C15' 177.9(6) . . . . ?
N12 N11 C15 C14 0.0(7) . . . . ?
Zn1 N11 C15 C14 169.9(5) . . . . ?
N12 N11 C15 C17 -179.6(6) . . . . ?
Zn1 N11 C15 C17 -9.7(9) . . . . ?
C13 C14 C15 N11 0.5(8) . . . . ?
C13 C14 C15 C17 -179.9(7) . . . . ?
N12' N11' C15' C14' 1.2(7) . . . . ?
Zn1 N11' C15' C14' 165.9(4) . . . . ?
N12' N11' C15' C17' -179.1(5) . . . . ?
Zn1 N11' C15' C17' -14.4(8) . . . . ?
C13' C14' C15' N11' -0.4(7) . . . . ?
C13' C14' C15' C17' 179.9(6) . . . . ?
N21 N22 C23 C24 0.5(7) . . . . ?
N21 N22 C23 C26 179.3(6) . . . . ?
N21' N22' C23' C24' 0.6(7) . . . . ?
N21' N22' C23' C26' -177.9(6) . . . . ?
N22 C23 C24 C25 -0.2(8) . . . . ?
C26 C23 C24 C25 -178.8(8) . . . . ?
N22' C23' C24' C25' -0.5(7) . . . . ?
C26' C23' C24' C25' 177.8(7) . . . . ?
N22 N21 C25 C24 0.5(7) . . . . ?
Zn2 N21 C25 C24 174.7(5) . . . . ?
N22 N21 C25 C27 -177.6(6) . . . . ?
Zn2 N21 C25 C27 -3.3(9) . . . . ?
C23 C24 C25 N21 -0.2(8) . . . . ?
C23 C24 C25 C27 177.7(7) . . . . ?
N22' N21' C25' C24' 0.2(7) . . . . ?
Zn2 N21' C25' C24' 171.6(4) . . . . ?
N22' N21' C25' C27' -180.0(6) . . . . ?
Zn2 N21' C25' C27' -8.5(9) . . . . ?
C23' C24' C25' N21' 0.2(7) . . . . ?
C23' C24' C25' C27' -179.6(6) . . . . ?
N31 N32 C33 C34 -0.1(7) . . . . ?
N31 N32 C33 C36 -179.6(6) . . . . ?
N31' N32' C33' C34' -0.4(8) . . . . ?
N31' N32' C33' C36' 178.1(6) . . . . ?
N32 C33 C34 C35 -0.4(7) . . . . ?
C36 C33 C34 C35 179.1(7) . . . . ?
N32' C33' C34' C35' 0.3(8) . . . . ?
C36' C33' C34' C35' -178.0(7) . . . . ?
N32 N31 C35 C34 -0.8(7) . . . . ?
Zn3 N31 C35 C34 -172.3(4) . . . . ?
N32 N31 C35 C37 179.9(5) . . . . ?
Zn3 N31 C35 C37 8.4(9) . . . . ?
C33 C34 C35 N31 0.8(7) . . . . ?
C33 C34 C35 C37 -180.0(6) . . . . ?
N32' N31' C35' C34' -0.1(7) . . . . ?
Zn3 N31' C35' C34' 173.2(5) . . . . ?
N32' N31' C35' C37' -178.7(6) . . . . ?
Zn3 N31' C35' C37' -5.4(9) . . . . ?
C33' C34' C35' N31' -0.2(8) . . . . ?
C33' C34' C35' C37' 178.3(7) . . . . ?

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
_geom_hbond_publ_flag
N22 H22 O3C 0.88 1.93 2.764(7) 157.8 . yes
N32' H32' O7C 0.88 1.96 2.811(7) 162.3 . yes
O1W HE O3A 0.87 2.22 3.039(9) 157.0 1_455 yes
O1W HD O7A 0.87 2.13 2.889(8) 145.4 1_455 yes
O1S H O1A 0.84 2.05 2.867(7) 163.9 1_456 yes
N12 H12 O3B 0.88 2.01 2.828(7) 153.5 . yes
N12 H12 O7B 0.88 2.37 2.954(7) 124.5 . yes
N12' H12' O7A 0.88 1.96 2.804(7) 160.5 . yes
N22' H22' O7B 0.88 2.00 2.844(7) 159.8 . yes
N32 H32 O1S 0.88 1.90 2.768(7) 168.7 . yes

_refine_diff_density_max         0.851
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.115

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1991840'
loop_
_audit_author_name
_audit_author_address
'Dr Manjit Kr. Bhattacharyya'
;Cotton University
India
;
_audit_update_record             
;
2021-03-16 deposited with the CCDC.	2021-06-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H18 N4 O6 Zn'
_chemical_formula_weight         403.69

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'
Cl Cl 0.1484 0.1585 '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'

_vrf_PLAT352_shelx               
;
PROBLEM: Short N-H (X0.87,N1.01A) N3 - H3A  . 0.76 Ang.
x,y,z = 1_555 Check
RESPONSE: The N3 atom is disordered 
due to thermal vibrations. 
;

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   9.558(9)
_cell_length_b                   9.045(9)
_cell_length_c                   9.977(9)
_cell_angle_alpha                90
_cell_angle_beta                 105.39(2)
_cell_angle_gamma                90
_cell_volume                     831.6(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7865
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      22.87

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_F_000             416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    1.517
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6231
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   SADABS
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15747
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.624
_diffrn_reflns_theta_max         28.346
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2072
_reflns_number_gt                1781
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0215P)²+0.4576P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0114(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2072
_refine_ls_number_parameters     116
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0229
_refine_ls_wR_factor_ref         0.0570
_refine_ls_wR_factor_gt          0.0541
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.500000 0.500000 0.500000 0.02074(9) Uani 1 2 d S . P . .
O1 O 0.52269(11) 0.27377(11) 0.47605(11) 0.0264(2) Uani 1 1 d . . . . .
O2 O 0.71792(13) 0.21441(12) 0.64737(13) 0.0391(3) Uani 1 1 d . . . . .
O6 O 0.62032(12) 0.48259(11) 0.71626(12) 0.0306(2) Uani 1 1 d . . . . .
N1 N 0.69517(14) 0.54825(15) 0.44059(14) 0.0282(3) Uani 1 1 d . . . . .
C6 C 0.60508(15) 0.18304(15) 0.55368(15) 0.0226(3) Uani 1 1 d . . . . .
C7 C 0.56422(16) 0.02298(14) 0.53489(16) 0.0244(3) Uani 1 1 d . . . . .
C1 C 0.78345(17) 0.65933(17) 0.49734(18) 0.0326(4) Uani 1 1 d . . . . .
H1 H 0.762237 0.713755 0.570991 0.039 Uiso 1 1 calc R U . . .
C5 C 0.7257(2) 0.4708(2) 0.3385(2) 0.0403(4) Uani 1 1 d . . . . .
H5 H 0.663989 0.391307 0.297864 0.048 Uiso 1 1 calc R U . . .
C2 C 0.90514(19) 0.6990(2) 0.4535(2) 0.0422(4) Uani 1 1 d . . . . .
C3 C 0.9337(2) 0.6181(2) 0.3467(2) 0.0530(5) Uani 1 1 d . . . . .
H3 H 1.014724 0.641984 0.312556 0.064 Uiso 1 1 calc R U . . .
N3 N 0.9883(2) 0.8189(3) 0.5122(3) 0.0740(7) Uani 1 1 d . . . . .
C4 C 0.8446(3) 0.5033(2) 0.2903(2) 0.0533(5) Uani 1 1 d . . . . .
H4 H 0.864599 0.445846 0.217849 0.064 Uiso 1 1 calc R U . . .
H6A H 0.679100 0.413900 0.713800 0.080 Uiso 1 1 d . U . . .
H6B H 0.677700 0.555000 0.750500 0.080 Uiso 1 1 d . U . . .
H3A H 1.059601 0.832300 0.493200 0.080 Uiso 1 1 d . U . . .
H3B H 1.002300 0.819500 0.601705 0.080 Uiso 1 1 d . U . . .
H7 H 0.634700 -0.050100 0.578100 0.080 Uiso 1 1 d . U . . .


_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 2.0781(10) . ?
Zn1 O1 2.0782(10) 3_666 ?
Zn1 N1 2.1468(13) 3_666 ?
Zn1 N1 2.1468(13) . ?
Zn1 O6 2.1646(11) 3_666 ?
Zn1 O6 2.1646(11) . ?
O1 C6 1.2529(17) . ?
O2 C6 1.2579(17) . ?
O6 H6A 0.8423(11) . ?
O6 H6B 0.8643(10) . ?
N1 C5 1.330(2) . ?
N1 C1 1.337(2) . ?
C6 C7 1.4982(18) . ?
C7 C7 1.308(3) 3_656 ?
C7 H7 0.9604(14) . ?
C1 C2 1.394(2) . ?
C1 H1 0.9500 . ?
C5 C4 1.379(3) . ?
C5 H5 0.9500 . ?
C2 C3 1.378(3) . ?
C2 N3 1.380(3) . ?
C3 C4 1.366(3) . ?
C3 H3 0.9500 . ?
N3 H3A 0.7639(19) . ?
N3 H3B 0.867(2) . ?
C4 H4 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 180.0 . 3_666 ?
O1 Zn1 N1 87.50(5) . 3_666 ?
O1 Zn1 N1 92.50(5) 3_666 3_666 ?
O1 Zn1 N1 92.50(5) . . ?
O1 Zn1 N1 87.50(5) 3_666 . ?
N1 Zn1 N1 180.0 3_666 . ?
O1 Zn1 O6 90.06(4) . 3_666 ?
O1 Zn1 O6 89.94(4) 3_666 3_666 ?
N1 Zn1 O6 91.10(5) 3_666 3_666 ?
N1 Zn1 O6 88.90(5) . 3_666 ?
O1 Zn1 O6 89.94(4) . . ?
O1 Zn1 O6 90.06(4) 3_666 . ?
N1 Zn1 O6 88.90(5) 3_666 . ?
N1 Zn1 O6 91.10(5) . . ?
O6 Zn1 O6 180.00(5) 3_666 . ?
C6 O1 Zn1 129.91(9) . . ?
Zn1 O6 H6A 101.92(9) . . ?
Zn1 O6 H6B 116.89(9) . . ?
H6A O6 H6B 102.25(12) . . ?
C5 N1 C1 118.54(15) . . ?
C5 N1 Zn1 119.16(11) . . ?
C1 N1 Zn1 122.19(11) . . ?
O1 C6 O2 125.86(13) . . ?
O1 C6 C7 117.09(12) . . ?
O2 C6 C7 117.04(12) . . ?
C7 C7 C6 123.39(16) 3_656 . ?
C7 C7 H7 117.88(16) 3_656 . ?
C6 C7 H7 118.71(13) . . ?
N1 C1 C2 123.08(17) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
N1 C5 C4 121.56(18) . . ?
N1 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C3 C2 N3 122.37(18) . . ?
C3 C2 C1 117.31(17) . . ?
N3 C2 C1 120.3(2) . . ?
C4 C3 C2 119.49(18) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C2 N3 H3A 118.1(3) . . ?
C2 N3 H3B 110.9(2) . . ?
H3A N3 H3B 110.5(2) . . ?
C3 C4 C5 120.00(19) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?

_refine_diff_density_max         0.268
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.049

