# Supplementary Information (SI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_ZnL2
_database_code_depnum_ccdc_archive 'CCDC 2424188'
loop_
_audit_author_name
_audit_author_address
'Dr. Shobhana Krishnaswamy'
;IIT Madras
India
;
_audit_update_record             
;
2025-02-16 deposited with the CCDC.	2026-02-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_formula_moiety         
'2(C50 H46 N6 O4 Zn), 4(Cl O4), 2(C2 H3 N), 2(H2 O0.50)'
_chemical_formula_sum            'C104 H102 Cl4 N14 O25 Zn2'
_chemical_formula_weight         2220.53

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'
Zn Zn 0.2839 1.4301 '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'

_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                   14.8069(13)
_cell_length_b                   18.8131(17)
_cell_length_c                   19.1316(17)
_cell_angle_alpha                90
_cell_angle_beta                 106.221(3)
_cell_angle_gamma                90
_cell_volume                     5117.2(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    7364
_cell_measurement_theta_min      2.87
_cell_measurement_theta_max      25.00

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_F_000             2304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.152
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.066
_exptl_absorpt_coefficient_mu    0.656
_shelx_estimated_absorpt_T_min   0.907
_shelx_estimated_absorpt_T_max   0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6337
_exptl_absorpt_correction_T_max  0.7398
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture Diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            177558
_diffrn_reflns_av_unetI/netI     0.0738
_diffrn_reflns_av_R_equivalents  0.2498
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.523
_diffrn_reflns_theta_max         25.081
_diffrn_reflns_theta_full        25.081
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             9069
_reflns_number_gt                5792
_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       'APEX4(Bruker, 2021)'
_computing_cell_refinement       'APEX4/SAINT (Bruker, 2021)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 2012)'
_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)+(0.1038P)²+10.2937P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9069
_refine_ls_number_parameters     687
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.1465
_refine_ls_R_factor_gt           0.0929
_refine_ls_wR_factor_ref         0.2400
_refine_ls_wR_factor_gt          0.2077
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.005
_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 0.37755(5) 0.72032(4) 0.64117(4) 0.0434(2) Uani 1 1 d . . . . .
C1 C 0.5108(5) 0.8463(4) 0.7149(4) 0.0579(18) Uani 1 1 d . . . . .
H1 H 0.468843 0.852586 0.742665 0.070 Uiso 1 1 calc R U . . .
C2 C 0.5830(5) 0.8930(4) 0.7237(4) 0.063(2) Uani 1 1 d . . . . .
H2 H 0.589871 0.930502 0.756402 0.075 Uiso 1 1 calc R U . . .
C3 C 0.6454(6) 0.8839(4) 0.6834(4) 0.066(2) Uani 1 1 d . . . . .
H3 H 0.695114 0.915515 0.688244 0.079 Uiso 1 1 calc R U . . .
C4 C 0.6339(5) 0.8270(4) 0.6352(4) 0.0576(19) Uani 1 1 d . . . . .
H4 H 0.676278 0.819426 0.608106 0.069 Uiso 1 1 calc R U . . .
C5 C 0.5591(4) 0.7827(3) 0.6287(3) 0.0419(14) Uani 1 1 d . . . . .
C6 C 0.5377(4) 0.7214(3) 0.5769(3) 0.0416(14) Uani 1 1 d . . . . .
C7 C 0.5929(5) 0.7010(3) 0.5327(3) 0.0443(15) Uani 1 1 d . . . . .
H7 H 0.647772 0.726024 0.534768 0.053 Uiso 1 1 calc R U . . .
C8 C 0.5677(4) 0.6442(3) 0.4856(3) 0.0446(15) Uani 1 1 d . . . . .
C9 C 0.6247(5) 0.6217(3) 0.4376(4) 0.0469(16) Uani 1 1 d . . . . .
C10 C 0.7132(5) 0.6515(4) 0.4438(4) 0.0518(17) Uani 1 1 d . . . . .
H10 H 0.736998 0.684914 0.480044 0.062 Uiso 1 1 calc R U . . .
C11 C 0.7664(5) 0.6326(4) 0.3976(4) 0.0537(17) Uani 1 1 d . . . . .
C12 C 0.7312(5) 0.5819(4) 0.3424(4) 0.0546(18) Uani 1 1 d . . . . .
C13 C 0.6458(6) 0.5514(4) 0.3371(4) 0.0604(19) Uani 1 1 d . . . . .
H13 H 0.622540 0.517018 0.301781 0.072 Uiso 1 1 calc R U . . .
C14 C 0.5931(5) 0.5712(4) 0.3842(4) 0.0586(19) Uani 1 1 d . . . . .
H14 H 0.535106 0.549686 0.379285 0.070 Uiso 1 1 calc R U . . .
C15 C 0.4838(5) 0.6093(3) 0.4854(3) 0.0473(16) Uani 1 1 d . . . . .
H15 H 0.464289 0.570047 0.455424 0.057 Uiso 1 1 calc R U . . .
C16 C 0.4306(4) 0.6325(3) 0.5287(3) 0.0421(15) Uani 1 1 d . . . . .
C17 C 0.3372(5) 0.6021(3) 0.5293(3) 0.0456(15) Uani 1 1 d . . . . .
C18 C 0.2938(5) 0.5475(4) 0.4837(4) 0.063(2) Uani 1 1 d . . . . .
H18 H 0.323253 0.526319 0.451915 0.076 Uiso 1 1 calc R U . . .
C19 C 0.2058(5) 0.5250(4) 0.4863(5) 0.069(2) Uani 1 1 d . . . . .
H19 H 0.174647 0.489247 0.455242 0.082 Uiso 1 1 calc R U . . .
C20 C 0.1653(5) 0.5554(4) 0.5344(4) 0.064(2) Uani 1 1 d . . . . .
H20 H 0.106767 0.540190 0.537339 0.076 Uiso 1 1 calc R U . . .
C21 C 0.2119(5) 0.6089(4) 0.5785(4) 0.0548(18) Uani 1 1 d . . . . .
H21 H 0.183911 0.629429 0.611449 0.066 Uiso 1 1 calc R U . . .
C22 C 0.8983(7) 0.7012(6) 0.4595(6) 0.097(3) Uani 1 1 d . . . . .
H22A H 0.901996 0.675861 0.504384 0.116 Uiso 1 1 calc R U . . .
H22B H 0.862476 0.744366 0.459338 0.116 Uiso 1 1 calc R U . . .
C23 C 0.9933(7) 0.7195(6) 0.4565(7) 0.119(4) Uani 1 1 d . . . . .
H23A H 1.028385 0.676757 0.455561 0.178 Uiso 1 1 calc R U . . .
H23B H 1.024350 0.747027 0.498628 0.178 Uiso 1 1 calc R U . . .
H23C H 0.989564 0.746759 0.413351 0.178 Uiso 1 1 calc R U . . .
C24 C 0.7588(7) 0.5133(4) 0.2458(5) 0.074(2) Uani 1 1 d . . . . .
H24A H 0.699080 0.526195 0.211907 0.089 Uiso 1 1 calc R U . . .
H24B H 0.750714 0.468636 0.268727 0.089 Uiso 1 1 calc R U . . .
C25 C 0.8319(6) 0.5054(5) 0.2064(5) 0.084(3) Uani 1 1 d . . . . .
H25A H 0.839360 0.549782 0.183787 0.127 Uiso 1 1 calc R U . . .
H25B H 0.812958 0.469317 0.169794 0.127 Uiso 1 1 calc R U . . .
H25C H 0.890599 0.492202 0.240236 0.127 Uiso 1 1 calc R U . . .
C26 C 0.5000(5) 0.6124(4) 0.7578(4) 0.062(2) Uani 1 1 d . . . . .
H26 H 0.538830 0.610451 0.727090 0.074 Uiso 1 1 calc R U . . .
C27 C 0.5220(6) 0.5710(5) 0.8195(4) 0.070(2) Uani 1 1 d . . . . .
H27 H 0.574109 0.541158 0.829818 0.084 Uiso 1 1 calc R U . . .
C28 C 0.4662(5) 0.5745(4) 0.8655(4) 0.068(2) Uani 1 1 d . . . . .
H28 H 0.479952 0.547198 0.907720 0.082 Uiso 1 1 calc R U . . .
C29 C 0.3896(5) 0.6188(4) 0.8486(4) 0.0593(19) Uani 1 1 d . . . . .
H29 H 0.351534 0.621938 0.879804 0.071 Uiso 1 1 calc R U . . .
C30 C 0.3686(5) 0.6589(3) 0.7852(3) 0.0446(15) Uani 1 1 d . . . . .
C31 C 0.2851(4) 0.7049(3) 0.7604(3) 0.0422(15) Uani 1 1 d . . . . .
C32 C 0.2139(5) 0.7092(4) 0.7932(3) 0.0483(16) Uani 1 1 d . . . . .
H32 H 0.218651 0.684104 0.835911 0.058 Uiso 1 1 calc R U . . .
C33 C 0.1343(5) 0.7508(4) 0.7633(3) 0.0454(15) Uani 1 1 d . . . . .
C34 C 0.0537(5) 0.7527(4) 0.7944(4) 0.0512(17) Uani 1 1 d . . . . .
C35 C 0.0488(5) 0.7046(4) 0.8492(4) 0.0569(19) Uani 1 1 d . . . . .
H35 H 0.096709 0.671554 0.865664 0.068 Uiso 1 1 calc R U . . .
C36 C -0.0258(5) 0.7055(4) 0.8791(4) 0.0545(18) Uani 1 1 d . . . . .
C37 C -0.0966(5) 0.7551(4) 0.8557(4) 0.0578(19) Uani 1 1 d . . . . .
C38 C -0.0911(5) 0.8041(4) 0.8029(4) 0.065(2) Uani 1 1 d . . . . .
H38 H -0.138022 0.838136 0.787642 0.078 Uiso 1 1 calc R U . . .
C39 C -0.0171(5) 0.8026(4) 0.7730(4) 0.0591(19) Uani 1 1 d . . . . .
H39 H -0.014502 0.835818 0.737622 0.071 Uiso 1 1 calc R U . . .
C40 C 0.1334(5) 0.7885(4) 0.7002(4) 0.0491(16) Uani 1 1 d . . . . .
H40 H 0.081395 0.815992 0.677352 0.059 Uiso 1 1 calc R U . . .
C41 C 0.2091(4) 0.7852(3) 0.6715(3) 0.0427(15) Uani 1 1 d . . . . .
C42 C 0.2166(4) 0.8250(3) 0.6057(3) 0.0411(14) Uani 1 1 d . . . . .
C43 C 0.1566(5) 0.8799(4) 0.5745(4) 0.0540(17) Uani 1 1 d . . . . .
H43 H 0.105071 0.890896 0.591267 0.065 Uiso 1 1 calc R U . . .
C44 C 0.1741(5) 0.9180(4) 0.5179(4) 0.065(2) Uani 1 1 d . . . . .
H44 H 0.136235 0.956349 0.497540 0.077 Uiso 1 1 calc R U . . .
C45 C 0.2482(6) 0.8984(4) 0.4925(4) 0.066(2) Uani 1 1 d . . . . .
H45 H 0.260816 0.922813 0.453972 0.079 Uiso 1 1 calc R U . . .
C46 C 0.3031(5) 0.8426(4) 0.5245(4) 0.0551(18) Uani 1 1 d . . . . .
H46 H 0.352948 0.829320 0.506578 0.066 Uiso 1 1 calc R U . . .
C47 C 0.0231(7) 0.6002(5) 0.9513(5) 0.091(3) Uani 1 1 d . . . . .
H47A H 0.021222 0.582333 0.998400 0.109 Uiso 1 1 calc R U . . .
H47B H 0.087708 0.612813 0.954658 0.109 Uiso 1 1 calc R U . . .
C48 C -0.0070(10) 0.5447(6) 0.8976(7) 0.130(5) Uani 1 1 d . . . . .
H48A H -0.073045 0.536113 0.889642 0.195 Uiso 1 1 calc R U . . .
H48B H 0.027449 0.501987 0.914692 0.195 Uiso 1 1 calc R U . . .
H48C H 0.004433 0.559272 0.852719 0.195 Uiso 1 1 calc R U . . .
C49 C -0.2533(6) 0.7868(7) 0.8521(6) 0.111(4) Uani 1 1 d . . . . .
H49A H -0.244499 0.837947 0.855360 0.134 Uiso 1 1 calc R U . . .
H49B H -0.271079 0.773790 0.801032 0.134 Uiso 1 1 calc R U . . .
C50 C -0.3255(8) 0.7677(9) 0.8828(8) 0.171(7) Uani 1 1 d . . . . .
H50A H -0.343224 0.719118 0.870804 0.256 Uiso 1 1 calc R U . . .
H50B H -0.378930 0.797953 0.863891 0.256 Uiso 1 1 calc R U . . .
H50C H -0.303805 0.772768 0.934761 0.256 Uiso 1 1 calc R U . . .
C51 C 0.1310(9) 0.3351(6) 0.3398(7) 0.121(4) Uani 1 1 d . . . . .
H51A H 0.186869 0.359222 0.367089 0.181 Uiso 1 1 calc R U . . .
H51B H 0.129350 0.334052 0.289272 0.181 Uiso 1 1 calc R U . . .
H51C H 0.131115 0.287375 0.357521 0.181 Uiso 1 1 calc R U . . .
C52 C 0.0489(11) 0.3724(8) 0.3480(7) 0.113(4) Uani 1 1 d . . . . .
N1 N 0.4969(4) 0.7915(3) 0.6681(3) 0.0465(13) Uani 1 1 d . . . . .
N2 N 0.4581(4) 0.6873(3) 0.5746(3) 0.0416(12) Uani 1 1 d . . . . .
N3 N 0.2966(4) 0.6329(3) 0.5761(3) 0.0462(13) Uani 1 1 d . . . . .
N4 N 0.4245(4) 0.6557(3) 0.7399(3) 0.0470(13) Uani 1 1 d . . . . .
N5 N 0.2823(3) 0.7430(3) 0.7002(3) 0.0402(12) Uani 1 1 d . . . . .
N6 N 0.2890(4) 0.8062(3) 0.5800(3) 0.0459(13) Uani 1 1 d . . . . .
N7 N -0.0137(11) 0.4002(9) 0.3555(9) 0.183(6) Uani 1 1 d . . . . .
O1 O 0.8524(4) 0.6589(3) 0.4003(3) 0.0798(17) Uani 1 1 d . . . . .
O2 O 0.7882(4) 0.5674(3) 0.2998(3) 0.0698(15) Uani 1 1 d . . . . .
O3 O -0.0338(4) 0.6618(3) 0.9342(3) 0.0730(16) Uani 1 1 d . . . . .
O4 O -0.1671(4) 0.7525(3) 0.8885(3) 0.0786(17) Uani 1 1 d . . . . .
O5 O 0.3555(10) 0.4271(9) 0.3483(7) 0.301(10) Uani 1 1 d . U . . .
O6 O 0.2201(5) 0.4863(4) 0.3178(4) 0.123(3) Uani 1 1 d . U . . .
O7 O 0.2799(7) 0.4322(9) 0.2381(8) 0.258(8) Uani 1 1 d . U . . .
O8 O 0.3573(9) 0.5177(7) 0.2927(11) 0.274(9) Uani 1 1 d . U . . .
O9 O 0.2001(7) 1.0671(4) 0.4149(5) 0.143(4) Uani 1 1 d . U . . .
O10 O 0.1491(13) 1.1791(5) 0.4174(7) 0.253(8) Uani 1 1 d . U . . .
O11 O 0.2240(6) 1.1303(7) 0.5186(5) 0.190(5) Uani 1 1 d . U . . .
O12 O 0.0828(6) 1.0899(5) 0.4690(5) 0.148(3) Uani 1 1 d . U . . .
O13 O -0.0048(19) 0.557(2) 0.372(2) 0.264(16) Uani 0.5 1 d D . P . .
H13A H -0.027(18) 0.517(7) 0.354(19) 0.396 Uiso 1 1 d D U . . .
H13B H -0.052(13) 0.584(11) 0.363(18) 0.396 Uiso 1 1 d D U . . .
Cl1 Cl 0.30191(18) 0.46480(14) 0.29886(13) 0.0824(7) Uani 1 1 d . U . . .
Cl2 Cl 0.16047(17) 1.11667(11) 0.45231(12) 0.0733(6) Uani 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 N2 2.069(5) . ?
Zn1 N5 2.082(5) . ?
Zn1 N1 2.161(5) . ?
Zn1 N4 2.190(5) . ?
Zn1 N6 2.201(5) . ?
Zn1 N3 2.204(5) . ?
C1 N1 1.344(8) . ?
C1 C2 1.357(10) . ?
C1 H1 0.9300 . ?
C2 C3 1.370(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.392(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.365(9) . ?
C4 H4 0.9300 . ?
C5 N1 1.354(8) . ?
C5 C6 1.495(9) . ?
C6 N2 1.332(8) . ?
C6 C7 1.384(8) . ?
C7 C8 1.382(9) . ?
C7 H7 0.9300 . ?
C8 C15 1.404(9) . ?
C8 C9 1.472(8) . ?
C9 C14 1.378(9) . ?
C9 C10 1.400(9) . ?
C10 C11 1.384(9) . ?
C10 H10 0.9300 . ?
C11 O1 1.353(8) . ?
C11 C12 1.410(10) . ?
C12 O2 1.355(8) . ?
C12 C13 1.366(10) . ?
C13 C14 1.396(9) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.366(8) . ?
C15 H15 0.9300 . ?
C16 N2 1.341(8) . ?
C16 C17 1.499(9) . ?
C17 N3 1.341(8) . ?
C17 C18 1.385(9) . ?
C18 C19 1.384(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.358(10) . ?
C19 H19 0.9300 . ?
C20 C21 1.369(10) . ?
C20 H20 0.9300 . ?
C21 N3 1.346(8) . ?
C21 H21 0.9300 . ?
C22 O1 1.395(10) . ?
C22 C23 1.466(13) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 O2 1.428(9) . ?
C24 C25 1.490(10) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 N4 1.347(9) . ?
C26 C27 1.376(10) . ?
C26 H26 0.9300 . ?
C27 C28 1.367(10) . ?
C27 H27 0.9300 . ?
C28 C29 1.370(10) . ?
C28 H28 0.9300 . ?
C29 C30 1.390(9) . ?
C29 H29 0.9300 . ?
C30 N4 1.356(8) . ?
C30 C31 1.475(9) . ?
C31 N5 1.347(8) . ?
C31 C32 1.371(8) . ?
C32 C33 1.397(9) . ?
C32 H32 0.9300 . ?
C33 C40 1.396(9) . ?
C33 C34 1.477(8) . ?
C34 C39 1.381(10) . ?
C34 C35 1.401(9) . ?
C35 C36 1.379(9) . ?
C35 H35 0.9300 . ?
C36 O3 1.367(8) . ?
C36 C37 1.381(10) . ?
C37 O4 1.362(8) . ?
C37 C38 1.386(11) . ?
C38 C39 1.371(10) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C41 1.380(8) . ?
C40 H40 0.9300 . ?
C41 N5 1.333(8) . ?
C41 C42 1.494(8) . ?
C42 N6 1.346(8) . ?
C42 C43 1.385(9) . ?
C43 C44 1.381(10) . ?
C43 H43 0.9300 . ?
C44 C45 1.369(10) . ?
C44 H44 0.9300 . ?
C45 C46 1.366(10) . ?
C45 H45 0.9300 . ?
C46 N6 1.327(8) . ?
C46 H46 0.9300 . ?
C47 O3 1.417(10) . ?
C47 C48 1.444(14) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 C50 1.404(13) . ?
C49 O4 1.426(11) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 C52 1.449(17) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 N7 1.109(16) . ?
O5 Cl1 1.268(9) . ?
O6 Cl1 1.417(6) . ?
O7 Cl1 1.274(10) . ?
O8 Cl1 1.315(12) . ?
O9 Cl2 1.401(7) . ?
O10 Cl2 1.339(9) . ?
O11 Cl2 1.375(9) . ?
O12 Cl2 1.372(7) . ?
O13 H13A 0.85(2) . ?
O13 H13B 0.85(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Zn1 N5 171.8(2) . . ?
N2 Zn1 N1 76.1(2) . . ?
N5 Zn1 N1 112.12(19) . . ?
N2 Zn1 N4 105.4(2) . . ?
N5 Zn1 N4 75.26(19) . . ?
N1 Zn1 N4 95.5(2) . . ?
N2 Zn1 N6 104.65(19) . . ?
N5 Zn1 N6 75.25(19) . . ?
N1 Zn1 N6 89.9(2) . . ?
N4 Zn1 N6 149.87(19) . . ?
N2 Zn1 N3 75.2(2) . . ?
N5 Zn1 N3 96.6(2) . . ?
N1 Zn1 N3 151.17(19) . . ?
N4 Zn1 N3 93.7(2) . . ?
N6 Zn1 N3 95.6(2) . . ?
N1 C1 C2 123.2(7) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C1 C2 C3 118.9(7) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C2 C3 C4 119.4(7) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 118.5(7) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
N1 C5 C4 122.3(6) . . ?
N1 C5 C6 114.4(5) . . ?
C4 C5 C6 123.3(6) . . ?
N2 C6 C7 121.0(6) . . ?
N2 C6 C5 114.5(5) . . ?
C7 C6 C5 124.5(6) . . ?
C8 C7 C6 121.0(6) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C15 116.2(6) . . ?
C7 C8 C9 122.2(6) . . ?
C15 C8 C9 121.6(6) . . ?
C14 C9 C10 117.0(6) . . ?
C14 C9 C8 121.8(6) . . ?
C10 C9 C8 121.2(6) . . ?
C11 C10 C9 122.0(6) . . ?
C11 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
O1 C11 C10 125.3(7) . . ?
O1 C11 C12 115.0(6) . . ?
C10 C11 C12 119.6(6) . . ?
O2 C12 C13 126.2(7) . . ?
O2 C12 C11 115.2(6) . . ?
C13 C12 C11 118.7(6) . . ?
C12 C13 C14 120.9(7) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C9 C14 C13 121.8(7) . . ?
C9 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C16 C15 C8 120.6(6) . . ?
C16 C15 H15 119.7 . . ?
C8 C15 H15 119.7 . . ?
N2 C16 C15 121.5(6) . . ?
N2 C16 C17 113.6(5) . . ?
C15 C16 C17 124.9(6) . . ?
N3 C17 C18 121.7(6) . . ?
N3 C17 C16 115.2(6) . . ?
C18 C17 C16 123.0(6) . . ?
C19 C18 C17 118.7(7) . . ?
C19 C18 H18 120.7 . . ?
C17 C18 H18 120.7 . . ?
C20 C19 C18 119.6(7) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C21 119.1(7) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
N3 C21 C20 122.6(6) . . ?
N3 C21 H21 118.7 . . ?
C20 C21 H21 118.7 . . ?
O1 C22 C23 111.0(9) . . ?
O1 C22 H22A 109.4 . . ?
C23 C22 H22A 109.4 . . ?
O1 C22 H22B 109.4 . . ?
C23 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O2 C24 C25 108.5(7) . . ?
O2 C24 H24A 110.0 . . ?
C25 C24 H24A 110.0 . . ?
O2 C24 H24B 110.0 . . ?
C25 C24 H24B 110.0 . . ?
H24A C24 H24B 108.4 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N4 C26 C27 122.7(7) . . ?
N4 C26 H26 118.6 . . ?
C27 C26 H26 118.6 . . ?
C28 C27 C26 119.0(7) . . ?
C28 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
C27 C28 C29 119.1(7) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C28 C29 C30 120.3(7) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
N4 C30 C29 120.4(6) . . ?
N4 C30 C31 115.3(5) . . ?
C29 C30 C31 124.3(6) . . ?
N5 C31 C32 121.0(6) . . ?
N5 C31 C30 114.2(5) . . ?
C32 C31 C30 124.8(6) . . ?
C31 C32 C33 121.0(6) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C40 C33 C32 116.2(6) . . ?
C40 C33 C34 121.5(6) . . ?
C32 C33 C34 122.2(6) . . ?
C39 C34 C35 117.9(6) . . ?
C39 C34 C33 121.9(6) . . ?
C35 C34 C33 120.2(6) . . ?
C36 C35 C34 121.2(7) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
O3 C36 C35 124.5(7) . . ?
O3 C36 C37 115.8(6) . . ?
C35 C36 C37 119.7(7) . . ?
O4 C37 C36 115.9(7) . . ?
O4 C37 C38 124.6(7) . . ?
C36 C37 C38 119.5(6) . . ?
C39 C38 C37 120.4(7) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C38 C39 C34 121.2(7) . . ?
C38 C39 H39 119.4 . . ?
C34 C39 H39 119.4 . . ?
C41 C40 C33 120.6(6) . . ?
C41 C40 H40 119.7 . . ?
C33 C40 H40 119.7 . . ?
N5 C41 C40 121.3(6) . . ?
N5 C41 C42 113.7(5) . . ?
C40 C41 C42 124.9(6) . . ?
N6 C42 C43 121.2(6) . . ?
N6 C42 C41 115.5(5) . . ?
C43 C42 C41 123.2(6) . . ?
C44 C43 C42 119.2(7) . . ?
C44 C43 H43 120.4 . . ?
C42 C43 H43 120.4 . . ?
C45 C44 C43 118.9(7) . . ?
C45 C44 H44 120.5 . . ?
C43 C44 H44 120.5 . . ?
C46 C45 C44 118.9(7) . . ?
C46 C45 H45 120.5 . . ?
C44 C45 H45 120.5 . . ?
N6 C46 C45 123.2(6) . . ?
N6 C46 H46 118.4 . . ?
C45 C46 H46 118.4 . . ?
O3 C47 C48 112.4(9) . . ?
O3 C47 H47A 109.1 . . ?
C48 C47 H47A 109.1 . . ?
O3 C47 H47B 109.1 . . ?
C48 C47 H47B 109.1 . . ?
H47A C47 H47B 107.8 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 O4 111.2(10) . . ?
C50 C49 H49A 109.4 . . ?
O4 C49 H49A 109.4 . . ?
C50 C49 H49B 109.4 . . ?
O4 C49 H49B 109.4 . . ?
H49A C49 H49B 108.0 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N7 C52 C51 178.7(17) . . ?
C1 N1 C5 117.7(6) . . ?
C1 N1 Zn1 126.6(4) . . ?
C5 N1 Zn1 115.4(4) . . ?
C6 N2 C16 119.7(5) . . ?
C6 N2 Zn1 119.5(4) . . ?
C16 N2 Zn1 120.8(4) . . ?
C17 N3 C21 118.3(6) . . ?
C17 N3 Zn1 115.1(4) . . ?
C21 N3 Zn1 126.5(4) . . ?
C26 N4 C30 118.4(6) . . ?
C26 N4 Zn1 126.5(4) . . ?
C30 N4 Zn1 115.0(4) . . ?
C41 N5 C31 119.8(5) . . ?
C41 N5 Zn1 119.6(4) . . ?
C31 N5 Zn1 119.4(4) . . ?
C46 N6 C42 118.5(6) . . ?
C46 N6 Zn1 126.9(4) . . ?
C42 N6 Zn1 114.5(4) . . ?
C11 O1 C22 118.7(6) . . ?
C12 O2 C24 117.6(6) . . ?
C36 O3 C47 119.6(6) . . ?
C37 O4 C49 117.1(7) . . ?
H13A O13 H13B 104(3) . . ?
O5 Cl1 O7 111.0(11) . . ?
O5 Cl1 O8 102.3(11) . . ?
O7 Cl1 O8 106.9(11) . . ?
O5 Cl1 O6 111.8(5) . . ?
O7 Cl1 O6 110.6(6) . . ?
O8 Cl1 O6 114.0(7) . . ?
O10 Cl2 O12 116.2(9) . . ?
O10 Cl2 O11 104.7(9) . . ?
O12 Cl2 O11 104.8(6) . . ?
O10 Cl2 O9 110.0(6) . . ?
O12 Cl2 O9 111.8(5) . . ?
O11 Cl2 O9 108.6(6) . . ?

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
N1 C1 C2 C3 -0.4(12) . . . . ?
C1 C2 C3 C4 -0.5(12) . . . . ?
C2 C3 C4 C5 1.3(11) . . . . ?
C3 C4 C5 N1 -1.1(11) . . . . ?
C3 C4 C5 C6 177.8(6) . . . . ?
N1 C5 C6 N2 3.6(8) . . . . ?
C4 C5 C6 N2 -175.5(6) . . . . ?
N1 C5 C6 C7 -178.0(6) . . . . ?
C4 C5 C6 C7 3.0(10) . . . . ?
N2 C6 C7 C8 -0.9(9) . . . . ?
C5 C6 C7 C8 -179.2(6) . . . . ?
C6 C7 C8 C15 0.2(9) . . . . ?
C6 C7 C8 C9 179.5(6) . . . . ?
C7 C8 C9 C14 -171.3(7) . . . . ?
C15 C8 C9 C14 7.9(10) . . . . ?
C7 C8 C9 C10 7.9(10) . . . . ?
C15 C8 C9 C10 -172.8(6) . . . . ?
C14 C9 C10 C11 1.4(10) . . . . ?
C8 C9 C10 C11 -177.9(6) . . . . ?
C9 C10 C11 O1 -179.9(7) . . . . ?
C9 C10 C11 C12 0.0(11) . . . . ?
O1 C11 C12 O2 -0.5(9) . . . . ?
C10 C11 C12 O2 179.6(6) . . . . ?
O1 C11 C12 C13 178.4(7) . . . . ?
C10 C11 C12 C13 -1.5(11) . . . . ?
O2 C12 C13 C14 -179.6(7) . . . . ?
C11 C12 C13 C14 1.6(11) . . . . ?
C10 C9 C14 C13 -1.3(11) . . . . ?
C8 C9 C14 C13 178.0(7) . . . . ?
C12 C13 C14 C9 -0.2(12) . . . . ?
C7 C8 C15 C16 1.4(9) . . . . ?
C9 C8 C15 C16 -177.9(6) . . . . ?
C8 C15 C16 N2 -2.5(10) . . . . ?
C8 C15 C16 C17 176.0(6) . . . . ?
N2 C16 C17 N3 -1.4(8) . . . . ?
C15 C16 C17 N3 -179.9(6) . . . . ?
N2 C16 C17 C18 177.0(6) . . . . ?
C15 C16 C17 C18 -1.6(10) . . . . ?
N3 C17 C18 C19 0.8(11) . . . . ?
C16 C17 C18 C19 -177.4(7) . . . . ?
C17 C18 C19 C20 -1.7(12) . . . . ?
C18 C19 C20 C21 1.2(13) . . . . ?
C19 C20 C21 N3 0.2(12) . . . . ?
N4 C26 C27 C28 -1.0(13) . . . . ?
C26 C27 C28 C29 0.4(13) . . . . ?
C27 C28 C29 C30 0.7(12) . . . . ?
C28 C29 C30 N4 -1.2(11) . . . . ?
C28 C29 C30 C31 176.5(7) . . . . ?
N4 C30 C31 N5 -6.8(8) . . . . ?
C29 C30 C31 N5 175.4(6) . . . . ?
N4 C30 C31 C32 171.9(6) . . . . ?
C29 C30 C31 C32 -5.9(11) . . . . ?
N5 C31 C32 C33 2.8(10) . . . . ?
C30 C31 C32 C33 -175.8(6) . . . . ?
C31 C32 C33 C40 -1.7(10) . . . . ?
C31 C32 C33 C34 175.7(6) . . . . ?
C40 C33 C34 C39 -14.2(11) . . . . ?
C32 C33 C34 C39 168.5(7) . . . . ?
C40 C33 C34 C35 168.0(7) . . . . ?
C32 C33 C34 C35 -9.2(11) . . . . ?
C39 C34 C35 C36 2.1(11) . . . . ?
C33 C34 C35 C36 179.9(7) . . . . ?
C34 C35 C36 O3 -177.8(7) . . . . ?
C34 C35 C36 C37 -0.9(12) . . . . ?
O3 C36 C37 O4 -2.3(10) . . . . ?
C35 C36 C37 O4 -179.5(7) . . . . ?
O3 C36 C37 C38 176.4(7) . . . . ?
C35 C36 C37 C38 -0.8(12) . . . . ?
O4 C37 C38 C39 179.8(8) . . . . ?
C36 C37 C38 C39 1.3(12) . . . . ?
C37 C38 C39 C34 0.0(12) . . . . ?
C35 C34 C39 C38 -1.6(12) . . . . ?
C33 C34 C39 C38 -179.4(7) . . . . ?
C32 C33 C40 C41 -1.7(10) . . . . ?
C34 C33 C40 C41 -179.1(6) . . . . ?
C33 C40 C41 N5 4.1(10) . . . . ?
C33 C40 C41 C42 -178.0(6) . . . . ?
N5 C41 C42 N6 7.9(8) . . . . ?
C40 C41 C42 N6 -170.1(6) . . . . ?
N5 C41 C42 C43 -169.3(6) . . . . ?
C40 C41 C42 C43 12.7(10) . . . . ?
N6 C42 C43 C44 -3.0(10) . . . . ?
C41 C42 C43 C44 174.0(6) . . . . ?
C42 C43 C44 C45 2.8(11) . . . . ?
C43 C44 C45 C46 -1.0(12) . . . . ?
C44 C45 C46 N6 -0.6(12) . . . . ?
C2 C1 N1 C5 0.6(10) . . . . ?
C2 C1 N1 Zn1 -173.2(6) . . . . ?
C4 C5 N1 C1 0.2(9) . . . . ?
C6 C5 N1 C1 -178.8(6) . . . . ?
C4 C5 N1 Zn1 174.7(5) . . . . ?
C6 C5 N1 Zn1 -4.3(7) . . . . ?
C7 C6 N2 C16 -0.2(9) . . . . ?
C5 C6 N2 C16 178.4(5) . . . . ?
C7 C6 N2 Zn1 -179.5(5) . . . . ?
C5 C6 N2 Zn1 -1.0(7) . . . . ?
C15 C16 N2 C6 1.8(9) . . . . ?
C17 C16 N2 C6 -176.8(5) . . . . ?
C15 C16 N2 Zn1 -178.8(5) . . . . ?
C17 C16 N2 Zn1 2.6(7) . . . . ?
C18 C17 N3 C21 0.6(10) . . . . ?
C16 C17 N3 C21 179.0(6) . . . . ?
C18 C17 N3 Zn1 -178.6(5) . . . . ?
C16 C17 N3 Zn1 -0.3(7) . . . . ?
C20 C21 N3 C17 -1.1(10) . . . . ?
C20 C21 N3 Zn1 178.0(6) . . . . ?
C27 C26 N4 C30 0.6(11) . . . . ?
C27 C26 N4 Zn1 -176.8(6) . . . . ?
C29 C30 N4 C26 0.6(10) . . . . ?
C31 C30 N4 C26 -177.4(6) . . . . ?
C29 C30 N4 Zn1 178.3(5) . . . . ?
C31 C30 N4 Zn1 0.3(7) . . . . ?
C40 C41 N5 C31 -3.0(9) . . . . ?
C42 C41 N5 C31 178.9(5) . . . . ?
C40 C41 N5 Zn1 164.7(5) . . . . ?
C42 C41 N5 Zn1 -13.4(7) . . . . ?
C32 C31 N5 C41 -0.5(9) . . . . ?
C30 C31 N5 C41 178.3(5) . . . . ?
C32 C31 N5 Zn1 -168.2(5) . . . . ?
C30 C31 N5 Zn1 10.6(7) . . . . ?
C45 C46 N6 C42 0.4(11) . . . . ?
C45 C46 N6 Zn1 -175.5(6) . . . . ?
C43 C42 N6 C46 1.5(9) . . . . ?
C41 C42 N6 C46 -175.8(6) . . . . ?
C43 C42 N6 Zn1 177.8(5) . . . . ?
C41 C42 N6 Zn1 0.5(7) . . . . ?
C10 C11 O1 C22 9.2(12) . . . . ?
C12 C11 O1 C22 -170.7(8) . . . . ?
C23 C22 O1 C11 175.0(8) . . . . ?
C13 C12 O2 C24 -2.6(11) . . . . ?
C11 C12 O2 C24 176.2(7) . . . . ?
C25 C24 O2 C12 -179.2(7) . . . . ?
C35 C36 O3 C47 -16.4(12) . . . . ?
C37 C36 O3 C47 166.5(8) . . . . ?
C48 C47 O3 C36 -73.6(10) . . . . ?
C36 C37 O4 C49 -161.6(8) . . . . ?
C38 C37 O4 C49 19.8(12) . . . . ?
C50 C49 O4 C37 167.3(11) . . . . ?

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
C2 H2 O6 0.93 2.51 3.238(10) 135.6 4_676 yes
C26 H26 O5 0.93 2.51 3.416(12) 165.8 3_666 yes
C26 H26 Cl1 0.93 2.91 3.696(7) 143.2 3_666 yes
C29 H29 O11 0.93 2.50 3.423(12) 169.8 2_546 yes
C46 H46 O3 0.93 2.46 3.338(8) 157.6 4_675 yes
C51 H51C O10 0.96 2.32 3.266(16) 170.6 1_545 yes
O13 H13A N7 0.85(2) 2.20(15) 2.96(5) 148(29) . yes
O13 H13B O1 0.85(2) 2.25(17) 3.02(3) 150(31) 1_455 yes
O13 H13B O2 0.85(2) 2.4(2) 3.00(3) 133(24) 1_455 yes

_refine_diff_density_max         0.754
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.079


# start Validation Reply Form
_vrf_RINTA01_ZnL2                
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: This alert is due to weak diffraction data obtained
from the crystal, especially at higher angles.
;
_vrf_PLAT020_ZnL2                
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.250 Report
RESPONSE: This alert is due to weak diffraction data obtained
from the crystal, especially at higher angles.
;
# end Validation Reply Form
