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

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

data_PUC1
_database_code_depnum_ccdc_archive 'CCDC 2038686'
loop_
_audit_author_name
_audit_author_address
'Ramesh Kataria'
;University
India
;
_audit_update_record             
;
2021-04-16 deposited with the CCDC.	2022-01-05 downloaded from the CCDC.
;
_audit_creation_date             2020-09-26
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.01.05 svn.r3372 for Rigaku Oxford Diffraction, GUI svn.r5289)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C123 H52 N8 O32 Zn8 [+ solvent]'
_chemical_formula_sum            'C123 H52 N8 O32 Zn8 [+ solvent]'
_chemical_compound_source        synthesized
_chemical_formula_weight         2676.85
_exptl_crystal_recrystallization_method solvothermal
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_diffrn_ambient_temperature      293(2)
_chemical_oxdiff_formula         'C H N O Zn'
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           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'
_chemical_absolute_configuration ?
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   18.1819(3)
_cell_length_b                   18.8056(4)
_cell_length_c                   23.9801(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.003(2)
_cell_angle_gamma                90
_cell_volume                     8194.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17003
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.1370
_cell_measurement_theta_min      3.3340
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.209
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.31d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.085
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2684
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            37268
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.435
_diffrn_reflns_theta_min         3.252
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     15.00  53.00   0.50   36.73    --   -9.95  55.00 175.00   76
  2  ω     33.00  72.00   0.50   36.73    --   10.22  55.00 175.00   78
  3  ω    -16.00  25.00   0.50   36.73    --   10.22 -55.00  32.00   82
  4  ω    -52.00 -21.00   0.50   36.73    --   10.22 -55.00  32.00   62
  5  ω    -42.00  -6.00   0.50   36.73    --   -9.95 125.00  60.00   72
  6  ω    -19.00  12.00   0.50   36.73    --   -9.95  38.00 -30.00   62
  7  ω    -71.00 -46.00   0.50   36.73    --   -9.95 -55.00  32.00   50
  8  ω    -44.00  -3.00   0.50   36.73    --   -9.95 125.00 150.00   82
  9  ω    -21.00  48.00   0.50   36.73    --   -9.95  19.00 -30.00  138
 10  ω     12.00  59.00   0.50   36.73    --   10.22-125.00 150.00   94
 11  ω      5.00  59.00   0.50   36.73    --   10.22-125.00  60.00  108
 12  ω     -2.00  38.00   0.50   36.73    --   10.22 -99.00 -90.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0382321000
_diffrn_orient_matrix_UB_12      0.0072719000
_diffrn_orient_matrix_UB_13      -0.0007307000
_diffrn_orient_matrix_UB_21      0.0029952000
_diffrn_orient_matrix_UB_22      -0.0237269000
_diffrn_orient_matrix_UB_23      -0.0227992000
_diffrn_orient_matrix_UB_31      -0.0072676000
_diffrn_orient_matrix_UB_32      0.0284119000
_diffrn_orient_matrix_UB_33      -0.0188561000
_diffrn_oxdiff_ac3_digest_frames 
;
0141f934654c0c85203a288d0b59f7377a00025fefc
;
_diffrn_oxdiff_ac3_digest_hkl    
;
019def26a857726e63f1d13346e5b725bdc953
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6835
_reflns_number_total             9018
_reflns_odcompleteness_completeness 99.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.048
_refine_diff_density_min         -2.472
_refine_diff_density_rms         0.170
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         9018
_refine_ls_number_restraints     150
_refine_ls_R_factor_all          0.1159
_refine_ls_R_factor_gt           0.0961
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1127P)²+151.0095P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2741
_refine_ls_wR_factor_ref         0.2850
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid body (RIGU) restrains
 C28A, C27, C25A, C19A, C20A, C23A, C21A, C22A, C26A, C24A
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C24, C26, C20, C19, C21, C23, C22, C25, C27A, C28
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
3. Others
 Fixed Sof: C17(0.5) C15(0.5) C16(0.5) C13B(0.35) C28A(0.5) H28A(0.5) C27(0.5)
 H27(0.5) C25A(0.5) H25A(0.5) C24(0.5) C19A(0.5) C26(0.5) C20(0.5) H20(0.5)
 C19(0.5) C35(0.3) C20A(0.5) H20A(0.5) C21(0.5) C23(0.5) H23(0.5) C23A(0.5)
 H23A(0.5) C22(0.5) H22(0.5) C21A(0.5) C22A(0.5) H22A(0.5) C30(0.3) C31(0.3)
 C26A(0.5) C24A(0.5) C25(0.5) H25(0.5) C27A(0.5) H27A(0.5) C28(0.5) H28(0.5)
 C13A(0.3) C35A(0.4) C31A(0.4) C18(0.5) C4AA(0.4)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C33(H33), C8(H8), C5(H5), C6(H6), C34(H34), C11(H11), C10(H10),
 C28A(H28A), C25A(H25A), C20(H20), C20A(H20A), C23(H23), C23A(H23A), C22(H22),
 C22A(H22A), C25(H25)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn3 Zn 0.65715(5) 0.500000 0.54171(4) 0.0209(3) Uani 1 2 d S T P . .
Zn1 Zn 0.62879(6) 0.500000 0.04056(4) 0.0237(3) Uani 1 2 d S T P . .
Zn4 Zn 0.18415(5) 0.000000 0.66417(4) 0.0205(3) Uani 1 2 d S T P D .
Zn2 Zn 0.65796(6) 0.500000 0.16316(4) 0.0234(3) Uani 1 2 d S T P A .
O4 O 0.7297(4) 0.5736(4) 0.1372(2) 0.0618(19) Uani 1 1 d . . . . .
O2 O 1.0546(4) 0.9256(3) 0.0645(2) 0.0560(17) Uani 1 1 d . . . . .
O7 O 0.2596(4) 0.0733(4) 0.6450(2) 0.0601(18) Uani 1 1 d . . . . .
O3 O 0.7068(4) 0.5766(3) 0.0464(2) 0.0574(17) Uani 1 1 d . . . . .
O1 O 1.0770(3) 0.9244(3) 0.1553(2) 0.0513(15) Uani 1 1 d . . . . .
N4 N 0.1116(5) 0.000000 0.9550(3) 0.0334(19) Uani 1 2 d S T P D .
O6 O 0.6048(4) 0.4243(4) 0.6526(2) 0.064(2) Uani 1 1 d . . . . .
O5 O 0.5824(4) 0.4252(4) 0.5607(2) 0.086(3) Uani 1 1 d . . . . .
N1 N 0.6818(5) 0.500000 0.2461(3) 0.042(2) Uani 1 2 d S T P . .
O8 O 0.2349(5) 0.0757(5) 0.5539(3) 0.091(3) Uani 1 1 d . . . . .
N3 N 0.1838(5) 0.000000 0.7486(3) 0.038(2) Uani 1 2 d S T P . .
C12 C 0.7408(4) 0.5973(4) 0.0899(3) 0.0397(17) Uani 1 1 d . . . . .
C1 C 1.0456(4) 0.9022(4) 0.1121(3) 0.0366(16) Uani 1 1 d . . . . .
C2 C 0.9899(4) 0.8439(4) 0.1174(3) 0.0404(18) Uani 1 1 d . . . . .
C3 C 0.9500(4) 0.8206(4) 0.0717(3) 0.0378(17) Uani 1 1 d . . . . .
H3 H 0.957153 0.842001 0.037298 0.045 Uiso 1 1 calc R . . . .
C7 C 0.7963(4) 0.6546(4) 0.0847(3) 0.0406(17) Uani 1 1 d . . . . .
C14 C 0.6294(6) 0.500000 0.3411(4) 0.044(3) Uani 1 2 d S T P . .
N2 N 0.6477(4) 0.500000 0.4574(3) 0.0288(17) Uani 1 2 d S T P A .
C17 C 0.5891(8) 0.4710(9) 0.4314(6) 0.043(4) Uani 0.5 1 d . . . . .
C15 C 0.6950(11) 0.5275(10) 0.3672(8) 0.060(5) Uiso 0.5 1 d . . . A .
C16 C 0.7018(7) 0.5175(6) 0.4265(5) 0.032(3) Uiso 0.5 1 d . . . . .
C33 C 0.1160(6) 0.000000 0.8318(4) 0.048(3) Uani 1 2 d S T P . .
H33 H 0.069804 0.000000 0.847359 0.057 Uiso 1 2 calc RS T P D .
C4 C 0.8982(4) 0.7651(4) 0.0751(3) 0.0396(17) Uani 1 1 d . . . . .
C8 C 0.8348(5) 0.6781(5) 0.1311(3) 0.053(2) Uani 1 1 d . . . . .
H8 H 0.826400 0.657590 0.165590 0.064 Uiso 1 1 calc R . . . .
C5 C 0.8581(5) 0.7390(5) 0.0288(3) 0.056(3) Uani 1 1 d . . . . .
H5 H 0.865603 0.759096 -0.006022 0.068 Uiso 1 1 calc R . . . .
C6 C 0.8089(5) 0.6857(5) 0.0326(3) 0.055(2) Uani 1 1 d . . . . .
H6 H 0.783304 0.669626 0.000835 0.066 Uiso 1 1 calc R . . . .
C34 C 0.1219(7) 0.000000 0.7751(5) 0.071(5) Uani 1 2 d S T P D .
H34 H 0.078388 0.000000 0.753531 0.086 Uiso 1 2 calc RS T P . .
C13B C 0.6186(13) 0.500000 0.2809(10) 0.057(5) Uiso 0.7 2 d S T P A 1
C11 C 0.9788(6) 0.8108(5) 0.1694(3) 0.063(3) Uani 1 1 d . . . . .
H11 H 1.006500 0.825275 0.200746 0.075 Uiso 1 1 calc R . . . .
C29 C 0.2669(6) 0.0980(6) 0.5974(4) 0.076(4) Uani 1 1 d . . . . .
C9 C 0.8875(5) 0.7334(5) 0.1274(3) 0.049(2) Uani 1 1 d . . . . .
C10 C 0.9289(6) 0.7590(6) 0.1741(4) 0.075(4) Uani 1 1 d . . . . .
H10 H 0.921317 0.739400 0.209069 0.090 Uiso 1 1 calc R . . . .
C28A C 0.5270(10) 0.2959(9) 0.6648(7) 0.0430(16) Uani 0.5 1 d . U . B 1
H28A H 0.565761 0.293221 0.691114 0.052 Uiso 0.5 1 calc R . . B 1
C36 C 0.5727(6) 0.4029(6) 0.6094(4) 0.077(4) Uani 1 1 d . . . . .
C32 C 0.1747(7) 0.000000 0.8638(5) 0.079(6) Uani 1 2 d S T P D .
C27 C 0.4511(10) 0.2667(10) 0.6765(7) 0.0433(15) Uani 0.5 1 d . U . B 1
H27 H 0.438(10) 0.231(9) 0.716(7) 0.052 Uiso 0.5 1 d R . . C 1
C25A C 0.3823(10) 0.1628(10) 0.6322(7) 0.0435(18) Uani 0.5 1 d . U . B 1
H25A H 0.377605 0.141114 0.666760 0.052 Uiso 0.5 1 calc R . . B 1
C24 C 0.3056(8) 0.1716(8) 0.5946(6) 0.032(2) Uani 0.5 1 d . U . B 2
C19A C 0.5356(10) 0.3268(9) 0.6128(6) 0.0427(19) Uani 0.5 1 d . U . B 1
C26 C 0.4024(8) 0.2485(9) 0.6324(6) 0.0350(13) Uani 0.5 1 d . U . B 2
C20 C 0.4532(7) 0.3434(8) 0.5776(5) 0.0297(19) Uani 0.5 1 d . U . B 2
H20 H 0.452406 0.370064 0.544927 0.036 Uiso 0.5 1 calc R . . B 2
C19 C 0.5039(8) 0.3581(8) 0.6189(6) 0.0330(16) Uani 0.5 1 d . U . B 2
C35 C 0.1902(12) 0.000000 0.9278(9) 0.042(4) Uiso 0.6 2 d S T P . .
C20A C 0.4940(9) 0.3020(9) 0.5685(6) 0.045(2) Uani 0.5 1 d . U . B 1
H20A H 0.500316 0.322322 0.533602 0.055 Uiso 0.5 1 calc R . . B 1
C21 C 0.4016(8) 0.2876(8) 0.5838(6) 0.0329(16) Uani 0.5 1 d . U . B 2
C23 C 0.3031(9) 0.2151(9) 0.5463(6) 0.042(2) Uani 0.5 1 d . U . B 2
H23 H 0.269303 0.204766 0.517441 0.050 Uiso 0.5 1 calc R . . B 2
C23A C 0.3470(11) 0.1712(11) 0.5340(7) 0.061(3) Uani 0.5 1 d . U . B 1
H23A H 0.318258 0.155342 0.503726 0.073 Uiso 0.5 1 calc R . . B 1
C22 C 0.3481(9) 0.2702(9) 0.5414(6) 0.043(2) Uani 0.5 1 d . U . B 2
H22 H 0.344549 0.298132 0.509368 0.052 Uiso 0.5 1 calc R . . B 2
C21A C 0.4428(10) 0.2477(9) 0.5731(6) 0.0454(17) Uani 0.5 1 d . U . B 1
C22A C 0.3963(13) 0.2231(13) 0.5279(8) 0.081(3) Uani 0.5 1 d . U . B 1
H22A H 0.400485 0.243913 0.492958 0.097 Uiso 0.5 1 calc R . . B 1
C30 C 0.2476(18) 0.000000 0.7782(13) 0.075(8) Uiso 0.6 2 d S T P D 1
C31 C 0.245(2) 0.000000 0.8420(16) 0.094(10) Uiso 0.6 2 d S T P D 1
C26A C 0.4334(10) 0.2174(10) 0.6267(6) 0.0439(14) Uani 0.5 1 d . U . B 1
C24A C 0.3393(9) 0.1406(9) 0.5881(6) 0.040(3) Uani 0.5 1 d . U . B 1
C25 C 0.3525(9) 0.1894(9) 0.6369(6) 0.0362(19) Uani 0.5 1 d . U . B 2
H25 H 0.352790 0.162955 0.669697 0.043 Uiso 0.5 1 calc R . . B 2
C27A C 0.4787(9) 0.2435(9) 0.6714(6) 0.0363(15) Uani 0.5 1 d . U . B 2
H27A H 0.488(9) 0.201(9) 0.703(7) 0.044 Uiso 0.5 1 d R . . E 2
C28 C 0.5018(9) 0.3211(9) 0.6699(6) 0.0351(14) Uani 0.5 1 d . U . B 2
H28 H 0.540(9) 0.337(9) 0.701(6) 0.042 Uiso 0.5 1 d R . . F 2
C13A C 0.6114(19) 0.5336(19) 0.2775(14) 0.052(7) Uiso 0.3 1 d . . . A 2
C35A C 0.1718(12) 0.0322(13) 0.9285(10) 0.048(5) Uiso 0.4 1 d . . . D .
C31A C 0.2365(18) 0.0445(17) 0.8375(14) 0.076(8) Uiso 0.4 1 d . . . D 2
C18 C 0.5771(9) 0.4744(9) 0.3744(6) 0.046(4) Uani 0.5 1 d . . . A .
C4AA C 0.236(2) 0.042(2) 0.7782(18) 0.107(12) Uiso 0.4 1 d . . . D 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
Zn3 Zn4 2.9602(13) 3 ?
Zn3 O5 2.019(6) 6_565 ?
Zn3 O5 2.019(6) . ?
Zn3 O8 2.019(6) 8 ?
Zn3 O8 2.019(6) 3 ?
Zn3 N2 2.024(7) . ?
Zn1 Zn2 2.9690(13) . ?
Zn1 O2 2.039(5) 8_465 ?
Zn1 O2 2.039(5) 3_445 ?
Zn1 O3 2.023(6) 6_565 ?
Zn1 O3 2.023(6) . ?
Zn1 N4 2.064(8) 3_554 ?
Zn4 O7 2.009(6) . ?
Zn4 O7 2.009(5) 6 ?
Zn4 O6 2.038(6) 3_445 ?
Zn4 O6 2.038(6) 8_455 ?
Zn4 N3 2.025(8) . ?
Zn2 O4 2.015(5) . ?
Zn2 O4 2.015(5) 6_565 ?
Zn2 O1 2.050(5) 8_465 ?
Zn2 O1 2.050(5) 3_445 ?
Zn2 N1 2.022(8) . ?
O4 C12 1.241(9) . ?
O2 C1 1.239(9) . ?
O7 C29 1.243(10) . ?
O3 C12 1.255(9) . ?
O1 C1 1.239(9) . ?
N4 C35 1.59(2) . ?
N4 C35A 1.42(2) . ?
N4 C35A 1.42(2) 6 ?
O6 C36 1.240(10) . ?
O5 C36 1.258(10) . ?
N1 C13B 1.44(2) . ?
N1 C13A 1.63(4) 6_565 ?
N1 C13A 1.63(4) . ?
O8 C29 1.249(10) . ?
N3 C34 1.312(14) . ?
N3 C30 1.34(3) . ?
N3 C4AA 1.41(4) . ?
N3 C4AA 1.41(4) 6 ?
C12 C7 1.484(10) . ?
C1 C2 1.500(10) . ?
C2 C3 1.365(10) . ?
C2 C11 1.415(11) . ?
C3 H3 0.9300 . ?
C3 C4 1.412(10) . ?
C7 C8 1.367(11) . ?
C7 C6 1.406(11) . ?
C14 C15 1.43(2) 6_565 ?
C14 C15 1.43(2) . ?
C14 C13B 1.45(3) . ?
C14 C13A 1.67(4) . ?
C14 C13A 1.67(4) 6_565 ?
C14 C18 1.353(17) 6_565 ?
C14 C18 1.353(17) . ?
N2 C17 1.331(16) . ?
N2 C17 1.331(16) 6_565 ?
N2 C16 1.294(14) 6_565 ?
N2 C16 1.294(14) . ?
C17 C17 1.09(3) 6_565 ?
C17 C18 1.72(2) 6_565 ?
C17 C18 1.377(19) . ?
C15 C15 1.03(4) 6_565 ?
C15 C16 1.44(2) . ?
C15 C16 1.66(2) 6_565 ?
C16 C16 0.66(2) 6_565 ?
C33 H33 0.9300 . ?
C33 C34 1.368(16) . ?
C33 C32 1.293(17) . ?
C4 C5 1.397(10) . ?
C4 C9 1.407(10) . ?
C8 H8 0.9300 . ?
C8 C9 1.418(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.348(11) . ?
C6 H6 0.9300 . ?
C34 H34 0.9300 . ?
C11 H11 0.9300 . ?
C11 C10 1.339(12) . ?
C29 C24 1.557(17) . ?
C29 C24A 1.565(17) . ?
C9 C10 1.413(11) . ?
C10 H10 0.9300 . ?
C28A H28A 0.9300 . ?
C28A C27 1.52(2) . ?
C28A C19A 1.39(2) . ?
C36 C19A 1.585(18) . ?
C36 C19 1.532(16) . ?
C32 C35 1.55(2) . ?
C32 C31 1.40(4) . ?
C32 C35A 1.67(3) 6 ?
C32 C35A 1.67(3) . ?
C32 C31A 1.55(3) 6 ?
C32 C31A 1.55(3) . ?
C27 H27 1.19(17) . ?
C27 C26A 1.54(2) . ?
C25A H25A 0.9300 . ?
C25A C26A 1.39(2) . ?
C25A C24A 1.36(2) . ?
C24 C23 1.417(19) . ?
C24 C25 1.344(19) . ?
C19A C20A 1.36(2) . ?
C26 C21 1.378(19) . ?
C26 C25 1.44(2) . ?
C26 C27A 1.65(2) . ?
C20 H20 0.9300 . ?
C20 C19 1.358(19) . ?
C20 C21 1.419(19) . ?
C19 C28 1.41(2) . ?
C35 C35A 0.69(2) . ?
C35 C35A 0.69(2) 6 ?
C20A H20A 0.9300 . ?
C20A C21A 1.39(2) . ?
C21 C22 1.419(19) . ?
C23 H23 0.9300 . ?
C23 C22 1.33(2) . ?
C23A H23A 0.9300 . ?
C23A C22A 1.34(2) . ?
C23A C24A 1.43(2) . ?
C22 H22 0.9300 . ?
C21A C22A 1.43(2) . ?
C21A C26A 1.42(2) . ?
C22A H22A 0.9300 . ?
C30 C31 1.53(5) . ?
C25 H25 0.9300 . ?
C27A H27A 1.11(16) . ?
C27A C28 1.52(2) . ?
C28 H28 1.04(16) . ?
C13A C13A 1.26(7) 6_565 ?
C35A C35A 1.21(5) 6 ?
C31A C31A 1.67(6) 6 ?
C31A C4AA 1.42(5) . ?
C18 C18 0.96(3) 6_565 ?
C4AA C4AA 1.58(8) 6 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Zn3 Zn4 82.27(17) . 3 ?
O5 Zn3 Zn4 82.27(17) 6_565 3 ?
O5 Zn3 O5 88.3(6) 6_565 . ?
O5 Zn3 O8 158.6(3) 6_565 8 ?
O5 Zn3 O8 87.1(4) 6_565 3 ?
O5 Zn3 O8 158.6(3) . 3 ?
O5 Zn3 O8 87.1(4) . 8 ?
O5 Zn3 N2 101.0(2) . . ?
O5 Zn3 N2 101.0(2) 6_565 . ?
O8 Zn3 Zn4 76.43(19) 3 3 ?
O8 Zn3 Zn4 76.43(19) 8 3 ?
O8 Zn3 O8 89.6(6) 3 8 ?
O8 Zn3 N2 100.3(2) 3 . ?
O8 Zn3 N2 100.3(2) 8 . ?
N2 Zn3 Zn4 175.3(2) . 3 ?
O2 Zn1 Zn2 79.54(16) 8_465 . ?
O2 Zn1 Zn2 79.54(16) 3_445 . ?
O2 Zn1 O2 86.6(4) 3_445 8_465 ?
O2 Zn1 N4 101.6(2) 8_465 3_554 ?
O2 Zn1 N4 101.6(2) 3_445 3_554 ?
O3 Zn1 Zn2 80.25(17) 6_565 . ?
O3 Zn1 Zn2 80.25(17) . . ?
O3 Zn1 O2 159.7(2) . 3_445 ?
O3 Zn1 O2 87.8(3) 6_565 3_445 ?
O3 Zn1 O2 159.7(2) 6_565 8_465 ?
O3 Zn1 O2 87.8(3) . 8_465 ?
O3 Zn1 O3 90.8(4) 6_565 . ?
O3 Zn1 N4 98.6(2) . 3_554 ?
O3 Zn1 N4 98.6(2) 6_565 3_554 ?
N4 Zn1 Zn2 178.4(2) 3_554 . ?
O7 Zn4 Zn3 82.17(17) 6 3_445 ?
O7 Zn4 Zn3 82.16(17) . 3_445 ?
O7 Zn4 O7 86.6(4) 6 . ?
O7 Zn4 O6 88.6(3) 6 3_445 ?
O7 Zn4 O6 159.0(2) 6 8_455 ?
O7 Zn4 O6 159.0(2) . 3_445 ?
O7 Zn4 O6 88.6(3) . 8_455 ?
O7 Zn4 N3 104.8(2) . . ?
O7 Zn4 N3 104.8(2) 6 . ?
O6 Zn4 Zn3 76.91(16) 8_455 3_445 ?
O6 Zn4 Zn3 76.91(16) 3_445 3_445 ?
O6 Zn4 O6 88.5(5) 3_445 8_455 ?
N3 Zn4 Zn3 170.3(2) . 3_445 ?
N3 Zn4 O6 96.2(2) . 8_455 ?
N3 Zn4 O6 96.2(2) . 3_445 ?
O4 Zn2 Zn1 77.80(17) 6_565 . ?
O4 Zn2 Zn1 77.80(17) . . ?
O4 Zn2 O4 86.7(4) . 6_565 ?
O4 Zn2 O1 156.7(2) 6_565 8_465 ?
O4 Zn2 O1 156.7(2) . 3_445 ?
O4 Zn2 O1 88.0(3) . 8_465 ?
O4 Zn2 O1 88.0(3) 6_565 3_445 ?
O4 Zn2 N1 100.7(2) . . ?
O4 Zn2 N1 100.7(2) 6_565 . ?
O1 Zn2 Zn1 78.86(16) 8_465 . ?
O1 Zn2 Zn1 78.86(16) 3_445 . ?
O1 Zn2 O1 87.8(4) 3_445 8_465 ?
N1 Zn2 Zn1 177.9(3) . . ?
N1 Zn2 O1 102.6(2) . 8_465 ?
N1 Zn2 O1 102.6(2) . 3_445 ?
C12 O4 Zn2 131.1(5) . . ?
C1 O2 Zn1 127.8(5) . 3 ?
C29 O7 Zn4 124.2(5) . . ?
C12 O3 Zn1 127.1(5) . . ?
C1 O1 Zn2 128.2(5) . 3 ?
C35 N4 Zn1 107.5(9) . 3_446 ?
C35A N4 Zn1 110.7(10) . 3_446 ?
C35A N4 Zn1 110.7(10) 6 3_446 ?
C35A N4 C35 25.8(10) 6 . ?
C35A N4 C35 25.8(10) . . ?
C35A N4 C35A 50(2) 6 . ?
C36 O6 Zn4 130.6(5) . 3 ?
C36 O5 Zn3 124.0(5) . . ?
C13B N1 Zn2 114.8(11) . . ?
C13B N1 C13A 23.3(12) . 6_565 ?
C13A N1 Zn2 107.9(13) . . ?
C13A N1 Zn2 107.9(13) 6_565 . ?
C29 O8 Zn3 131.4(6) . 3_445 ?
C34 N3 Zn4 121.1(8) . . ?
C34 N3 C30 119.0(16) . . ?
C34 N3 C4AA 109.3(19) . 6 ?
C34 N3 C4AA 109.3(19) . . ?
C30 N3 Zn4 119.8(15) . . ?
C30 N3 C4AA 34.6(17) . 6 ?
C4AA N3 Zn4 118.6(19) 6 . ?
C4AA N3 Zn4 118.6(19) . . ?
C4AA N3 C4AA 68(3) . 6 ?
O4 C12 O3 123.7(7) . . ?
O4 C12 C7 118.0(7) . . ?
O3 C12 C7 118.2(7) . . ?
O2 C1 O1 125.4(7) . . ?
O2 C1 C2 116.7(7) . . ?
O1 C1 C2 117.9(7) . . ?
C3 C2 C1 120.5(7) . . ?
C3 C2 C11 118.6(7) . . ?
C11 C2 C1 120.9(7) . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.8(7) . . ?
C4 C3 H3 119.1 . . ?
C8 C7 C12 119.9(7) . . ?
C8 C7 C6 119.5(7) . . ?
C6 C7 C12 120.6(7) . . ?
C15 C14 C15 42.6(16) 6_565 . ?
C15 C14 C13B 121.3(14) . . ?
C15 C14 C13B 121.3(14) 6_565 . ?
C15 C14 C13A 132.2(16) 6_565 . ?
C15 C14 C13A 132.2(16) . 6_565 ?
C15 C14 C13A 113.5(15) 6_565 6_565 ?
C15 C14 C13A 113.5(15) . . ?
C13B C14 C13A 22.6(12) . 6_565 ?
C13A C14 C13A 44(2) 6_565 . ?
C18 C14 C15 117.6(13) . . ?
C18 C14 C15 117.6(13) 6_565 6_565 ?
C18 C14 C15 101.9(12) . 6_565 ?
C18 C14 C15 101.9(12) 6_565 . ?
C18 C14 C13B 121.0(13) . . ?
C18 C14 C13B 121.0(13) 6_565 . ?
C18 C14 C13A 106.6(14) 6_565 . ?
C18 C14 C13A 123.7(15) 6_565 6_565 ?
C18 C14 C13A 123.7(15) . . ?
C18 C14 C13A 106.6(14) . 6_565 ?
C18 C14 C18 41.7(15) 6_565 . ?
C17 N2 Zn3 120.5(8) 6_565 . ?
C17 N2 Zn3 120.5(8) . . ?
C17 N2 C17 48.3(15) . 6_565 ?
C16 N2 Zn3 122.1(7) . . ?
C16 N2 Zn3 122.1(7) 6_565 . ?
C16 N2 C17 116.6(10) . . ?
C16 N2 C17 103.9(10) 6_565 . ?
C16 N2 C17 103.9(10) . 6_565 ?
C16 N2 C17 116.6(10) 6_565 6_565 ?
C16 N2 C16 29.4(11) 6_565 . ?
N2 C17 C18 101.9(11) . 6_565 ?
N2 C17 C18 122.9(13) . . ?
C17 C17 N2 65.8(7) 6_565 . ?
C17 C17 C18 87.4(10) 6_565 . ?
C17 C17 C18 53.3(7) 6_565 6_565 ?
C18 C17 C18 34.1(12) . 6_565 ?
C14 C15 C16 115.5(15) . . ?
C14 C15 C16 103.3(13) . 6_565 ?
C15 C15 C14 68.7(8) 6_565 . ?
C15 C15 C16 59.3(8) 6_565 6_565 ?
C15 C15 C16 82.4(9) 6_565 . ?
C16 C15 C16 23.2(9) . 6_565 ?
N2 C16 C15 109.0(11) . 6_565 ?
N2 C16 C15 123.9(13) . . ?
C15 C16 C15 38.3(14) . 6_565 ?
C16 C16 N2 75.3(5) 6_565 . ?
C16 C16 C15 59.3(8) 6_565 6_565 ?
C16 C16 C15 97.6(9) 6_565 . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.8(11) . . ?
C5 C4 C3 122.9(7) . . ?
C5 C4 C9 118.4(7) . . ?
C9 C4 C3 118.6(7) . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 120.9(7) . . ?
C9 C8 H8 119.5 . . ?
C4 C5 H5 118.8 . . ?
C6 C5 C4 122.3(8) . . ?
C6 C5 H5 118.8 . . ?
C7 C6 H6 120.0 . . ?
C5 C6 C7 120.0(8) . . ?
C5 C6 H6 120.0 . . ?
N3 C34 C33 125.5(12) . . ?
N3 C34 H34 117.3 . . ?
C33 C34 H34 117.3 . . ?
N1 C13B C14 119.5(17) . . ?
C2 C11 H11 119.6 . . ?
C10 C11 C2 120.8(8) . . ?
C10 C11 H11 119.6 . . ?
O7 C29 O8 125.4(8) . . ?
O7 C29 C24 115.8(9) . . ?
O7 C29 C24A 116.1(9) . . ?
O8 C29 C24 117.5(9) . . ?
O8 C29 C24A 115.0(9) . . ?
C4 C9 C8 118.8(7) . . ?
C4 C9 C10 118.4(7) . . ?
C10 C9 C8 122.9(7) . . ?
C11 C10 C9 121.7(8) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C27 C28A H28A 121.7 . . ?
C19A C28A H28A 121.7 . . ?
C19A C28A C27 116.6(15) . . ?
O6 C36 O5 126.1(8) . . ?
O6 C36 C19A 116.1(9) . . ?
O6 C36 C19 114.6(9) . . ?
O5 C36 C19A 115.0(9) . . ?
O5 C36 C19 117.6(8) . . ?
C33 C32 C35 134.7(13) . . ?
C33 C32 C31 121.9(19) . . ?
C33 C32 C35A 119.9(12) . 6 ?
C33 C32 C35A 119.9(12) . . ?
C33 C32 C31A 110.8(15) . 6 ?
C33 C32 C31A 110.8(15) . . ?
C35 C32 C35A 24.5(8) . . ?
C35 C32 C35A 24.5(8) . 6 ?
C31 C32 C35 103.4(19) . . ?
C31 C32 C35A 113.9(18) . 6 ?
C31 C32 C35A 113.9(18) . . ?
C31 C32 C31A 33.3(12) . 6 ?
C35A C32 C35A 42.5(17) . 6 ?
C31A C32 C35 107.0(15) 6 . ?
C31A C32 C35 107.0(15) . . ?
C31A C32 C35A 128.3(16) 6 . ?
C31A C32 C35A 103.2(15) . . ?
C28A C27 H27 124(9) . . ?
C28A C27 C26A 103.9(14) . . ?
C26A C27 H27 104(8) . . ?
C26A C25A H25A 119.3 . . ?
C24A C25A H25A 119.3 . . ?
C24A C25A C26A 121.3(15) . . ?
C23 C24 C29 123.2(12) . . ?
C25 C24 C29 117.6(12) . . ?
C25 C24 C23 118.4(13) . . ?
C28A C19A C36 119.0(13) . . ?
C20A C19A C28A 118.7(14) . . ?
C20A C19A C36 119.6(13) . . ?
C21 C26 C25 119.1(13) . . ?
C21 C26 C27A 119.7(12) . . ?
C25 C26 C27A 115.6(13) . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.6(13) . . ?
C21 C20 H20 119.7 . . ?
C20 C19 C36 122.7(11) . . ?
C20 C19 C28 119.6(13) . . ?
C28 C19 C36 116.7(12) . . ?
C32 C35 N4 105.7(13) . . ?
C35A C35 N4 63(3) 6 . ?
C35A C35 N4 63(3) . . ?
C35A C35 C32 87(3) 6 . ?
C35A C35 C32 87(3) . . ?
C35A C35 C35A 122(6) 6 . ?
C19A C20A H20A 118.5 . . ?
C19A C20A C21A 123.0(14) . . ?
C21A C20A H20A 118.5 . . ?
C26 C21 C20 119.6(12) . . ?
C26 C21 C22 118.1(13) . . ?
C22 C21 C20 122.3(13) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 C24 121.4(14) . . ?
C22 C23 H23 119.3 . . ?
C22A C23A H23A 120.6 . . ?
C22A C23A C24A 118.8(15) . . ?
C24A C23A H23A 120.6 . . ?
C21 C22 H22 119.2 . . ?
C23 C22 C21 121.6(14) . . ?
C23 C22 H22 119.2 . . ?
C20A C21A C22A 124.0(14) . . ?
C20A C21A C26A 117.9(14) . . ?
C26A C21A C22A 118.0(14) . . ?
C23A C22A C21A 122.3(16) . . ?
C23A C22A H22A 118.9 . . ?
C21A C22A H22A 118.9 . . ?
N3 C30 C31 118(3) . . ?
C32 C31 C30 115(3) . . ?
C25A C26A C27 119.5(14) . . ?
C25A C26A C21A 118.9(14) . . ?
C21A C26A C27 115.6(14) . . ?
C25A C24A C29 120.7(13) . . ?
C25A C24A C23A 120.7(14) . . ?
C23A C24A C29 116.5(12) . . ?
C24 C25 C26 121.3(13) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C26 C27A H27A 122(8) . . ?
C28 C27A C26 99.2(13) . . ?
C28 C27A H27A 133(8) . . ?
C19 C28 C27A 120.7(14) . . ?
C19 C28 H28 116(9) . . ?
C27A C28 H28 116(9) . . ?
N1 C13A C14 98.2(18) . . ?
C13A C13A N1 67.3(13) 6_565 . ?
C13A C13A C14 67.8(12) 6_565 . ?
N4 C35A C32 108.2(15) . . ?
C35 C35A N4 91(3) . . ?
C35 C35A C32 68(3) . . ?
C35 C35A C35A 29(3) . 6 ?
C35A C35A N4 64.8(10) 6 . ?
C35A C35A C32 68.7(9) 6 . ?
C32 C31A C31A 57.4(12) . 6 ?
C4AA C31A C32 114(3) . . ?
C14 C18 C17 120.8(13) . . ?
C14 C18 C17 100.6(11) . 6_565 ?
C17 C18 C17 39.4(13) . 6_565 ?
C18 C18 C14 69.1(7) 6_565 . ?
C18 C18 C17 92.6(10) 6_565 . ?
C18 C18 C17 53.3(7) 6_565 6_565 ?
N3 C4AA C31A 120(3) . . ?
N3 C4AA C4AA 55.8(17) . 6 ?
C31A C4AA C4AA 92(2) . 6 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.616 -0.872 -0.979 3382.6 0.0 '2 DMA'


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.275
_oxdiff_exptl_absorpt_empirical_full_min 0.826

# start Validation Reply Form
_vrf_PLAT201_PUC1                
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          4 Report
RESPONSE:There are disordered in the phenyl moiety of the metyl amino pyridyl unit. Hence it was refined isotropically.
;
_vrf_PLAT430_PUC1                
;
PROBLEM: Short Inter D...A Contact  O1       ..O1       .       2.84 Ang.  
RESPONSE:the carboxylic group is close promixity of lattice solvents 
;
# end Validation Reply Form

