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

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

data_zn
_database_code_depnum_ccdc_archive 'CCDC 1973943'
loop_
_audit_author_name
_audit_author_address
'Valentina Karnoukhova'
;A N Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2019-12-24 deposited with the CCDC.	2020-04-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H42 N6 O15 Zn2, 2(Cl O4), 6(H2 O)'
_chemical_formula_sum            'C21 H54 Cl2 N6 O29 Zn2'
_chemical_formula_weight         1056.34

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'
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                   8.0951(8)
_cell_length_b                   19.3688(18)
_cell_length_c                   26.478(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.395(2)
_cell_angle_gamma                90
_cell_volume                     4144.2(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      3
_cell_measurement_theta_max      25

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_F_000             2192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.391
_shelx_estimated_absorpt_T_min   0.688
_shelx_estimated_absorpt_T_max   0.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3513
_exptl_absorpt_correction_T_max  0.4330
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX DUO diffractometer'
_diffrn_detector_type            'Bruker APEX II CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            76018
_diffrn_reflns_av_unetI/netI     0.0851
_diffrn_reflns_av_R_equivalents  0.1192
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.103
_diffrn_reflns_theta_max         30.763
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12847
_reflns_number_gt                8402
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_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)+(0.0532P)²+3.2706P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12847
_refine_ls_number_parameters     561
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_gt           0.0571
_refine_ls_wR_factor_ref         0.1320
_refine_ls_wR_factor_gt          0.1148
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_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 0.83398(4) 0.38956(2) 0.00589(2) 0.01289(9) Uani 1 1 d . . . . .
Zn2 Zn 0.43765(5) 0.42530(2) 0.25010(2) 0.01592(9) Uani 1 1 d . . . . .
O1 O 0.6797(3) 0.02021(13) 0.16376(9) 0.0204(5) Uani 1 1 d . . . . .
O2 O 0.8588(3) 0.07415(14) -0.08855(9) 0.0251(6) Uani 1 1 d . . . . .
O3 O 0.3633(3) 0.25403(12) 0.25788(9) 0.0207(5) Uani 1 1 d . . . . .
O4 O 0.5338(3) 0.33366(12) 0.22824(9) 0.0184(5) Uani 1 1 d . . . . .
O5 O 0.3299(3) 0.40894(13) -0.00072(10) 0.0238(6) Uani 1 1 d . . . . .
O6 O 0.5914(3) 0.41030(12) -0.02221(9) 0.0191(5) Uani 1 1 d . . . . .
O7 O 0.9568(3) 0.42215(13) -0.13963(9) 0.0239(5) Uani 1 1 d . . . . .
O8 O 0.9329(3) 0.43450(12) -0.05726(8) 0.0171(5) Uani 1 1 d . . . . .
O9 O 0.3779(3) 0.44960(15) 0.17695(10) 0.0343(7) Uani 1 1 d . . . . .
H9S H 0.283355 0.440788 0.165996 0.041 Uiso 1 1 d R U . . .
H9T H 0.431665 0.472598 0.157766 0.041 Uiso 1 1 d R U . . .
O10 O 0.3410(3) 0.51263(12) 0.27940(10) 0.0228(5) Uani 1 1 d . . . . .
H10S H 0.305045 0.543605 0.260726 0.027 Uiso 1 1 d R U . . .
H10T H 0.274555 0.499575 0.299546 0.027 Uiso 1 1 d R U . . .
O11 O 0.2072(3) 0.37308(12) 0.26335(9) 0.0190(5) Uani 1 1 d . . . . .
H11S H 0.164475 0.377310 0.290502 0.023 Uiso 1 1 d R U . . .
H11T H 0.224835 0.331710 0.267472 0.023 Uiso 1 1 d R U . . .
O12 O 0.6772(3) 0.47146(12) 0.24543(9) 0.0173(5) Uani 1 1 d . . . . .
H12S H 0.690905 0.502478 0.225024 0.021 Uiso 1 1 d R U . . .
H12T H 0.718185 0.481258 0.273574 0.021 Uiso 1 1 d R U . . .
O13 O 0.5330(3) 0.40083(12) 0.32522(9) 0.0212(5) Uani 1 1 d . . . . .
H13S H 0.483552 0.406356 0.351069 0.025 Uiso 1 1 d R U . . .
H13T H 0.575312 0.362396 0.324749 0.025 Uiso 1 1 d R U . . .
O14 O 1.0557(3) 0.37644(12) 0.04712(9) 0.0175(5) Uani 1 1 d . . . . .
H14S H 1.141642 0.387207 0.031859 0.021 Uiso 1 1 d R U . . .
H14T H 1.062032 0.391437 0.073339 0.021 Uiso 1 1 d R U . . .
O15 O 0.8057(3) 0.48012(11) 0.04656(9) 0.0175(5) Uani 1 1 d . . . . .
H15S H 0.895665 0.498074 0.053888 0.021 Uiso 1 1 d R U . . .
H15T H 0.752755 0.507084 0.028018 0.021 Uiso 1 1 d R U . . .
N1 N 0.8127(3) 0.06364(14) 0.04302(10) 0.0145(5) Uani 1 1 d . . . . .
N2 N 0.8504(3) 0.10495(14) 0.13992(10) 0.0156(5) Uani 1 1 d . . . . .
H2N H 0.909915 0.120366 0.116047 0.019 Uiso 1 1 d R U . . .
N3 N 0.7336(3) 0.24684(14) 0.18796(10) 0.0125(5) Uani 1 1 d . . . . .
H3N H 0.758002 0.288349 0.198499 0.015 Uiso 1 1 d R U . . .
N4 N 0.6915(3) 0.31596(13) 0.05163(10) 0.0122(5) Uani 1 1 d . . . . .
N5 N 0.8523(3) 0.30063(14) -0.04397(10) 0.0149(5) Uani 1 1 d . . . . .
N6 N 0.9644(3) 0.14053(14) -0.02470(10) 0.0175(6) Uani 1 1 d . . . . .
H6N H 0.983364 0.144092 0.007880 0.021 Uiso 1 1 d R U . . .
C1 C 0.6657(4) -0.06170(18) 0.01666(14) 0.0214(7) Uani 1 1 d . . . . .
H1A H 0.615673 -0.104670 0.007647 0.026 Uiso 1 1 calc R U . . .
C2 C 0.6715(4) -0.03930(17) 0.06637(13) 0.0186(7) Uani 1 1 d . . . . .
H2A H 0.626158 -0.066327 0.092089 0.022 Uiso 1 1 calc R U . . .
C3 C 0.7459(4) 0.02396(16) 0.07742(12) 0.0142(6) Uani 1 1 d . . . . .
C4 C 0.7565(4) 0.04971(16) 0.13109(12) 0.0149(6) Uani 1 1 d . . . . .
C5 C 0.8880(4) 0.13196(17) 0.19045(12) 0.0173(7) Uani 1 1 d . . . . .
H5A H 0.995476 0.112665 0.203506 0.021 Uiso 1 1 calc R U . . .
H5B H 0.802437 0.115463 0.212774 0.021 Uiso 1 1 calc R U . . .
C6 C 0.8968(4) 0.20957(17) 0.19391(12) 0.0148(6) Uani 1 1 d . . . . .
H6A H 0.950921 0.222081 0.227169 0.018 Uiso 1 1 calc R U . . .
H6B H 0.968539 0.226500 0.167536 0.018 Uiso 1 1 calc R U . . .
C7 C 0.6641(4) 0.25556(16) 0.13444(12) 0.0137(6) Uani 1 1 d . . . . .
H7A H 0.547640 0.271002 0.134955 0.016 Uiso 1 1 calc R U . . .
H7B H 0.664675 0.210238 0.117152 0.016 Uiso 1 1 calc R U . . .
C8 C 0.7605(4) 0.30750(17) 0.10416(12) 0.0146(6) Uani 1 1 d . . . . .
H8A H 0.760126 0.352825 0.121436 0.018 Uiso 1 1 calc R U . . .
H8B H 0.876940 0.292024 0.103535 0.018 Uiso 1 1 calc R U . . .
C9 C 0.6981(4) 0.24905(16) 0.02390(12) 0.0156(6) Uani 1 1 d . . . . .
H9A H 0.598650 0.221516 0.030526 0.019 Uiso 1 1 calc R U . . .
H9B H 0.796449 0.222726 0.036929 0.019 Uiso 1 1 calc R U . . .
C10 C 0.7065(4) 0.25895(17) -0.03280(12) 0.0151(6) Uani 1 1 d . . . . .
H10A H 0.712993 0.213356 -0.049468 0.018 Uiso 1 1 calc R U . . .
H10B H 0.604708 0.282360 -0.046482 0.018 Uiso 1 1 calc R U . . .
C11 C 1.0138(4) 0.26540(18) -0.03340(13) 0.0186(7) Uani 1 1 d . . . . .
H11A H 1.033830 0.261734 0.003750 0.022 Uiso 1 1 calc R U . . .
H11B H 1.101739 0.295252 -0.045974 0.022 Uiso 1 1 calc R U . . .
C12 C 1.0325(4) 0.19377(17) -0.05595(13) 0.0203(7) Uani 1 1 d . . . . .
H12A H 0.975412 0.192471 -0.090051 0.024 Uiso 1 1 calc R U . . .
H12B H 1.151314 0.184253 -0.059706 0.024 Uiso 1 1 calc R U . . .
C13 C 0.8801(4) 0.08654(18) -0.04307(13) 0.0180(7) Uani 1 1 d . . . . .
C14 C 0.8053(4) 0.04092(17) -0.00494(12) 0.0158(6) Uani 1 1 d . . . . .
C15 C 0.7331(4) -0.02125(17) -0.01964(13) 0.0192(7) Uani 1 1 d . . . . .
H15A H 0.730025 -0.035676 -0.053972 0.023 Uiso 1 1 calc R U . . .
C16 C 0.6058(4) 0.21706(16) 0.22026(12) 0.0152(6) Uani 1 1 d . . . . .
H16A H 0.661067 0.195046 0.250492 0.018 Uiso 1 1 calc R U . . .
H16B H 0.542106 0.181093 0.201004 0.018 Uiso 1 1 calc R U . . .
C17 C 0.4886(4) 0.27280(17) 0.23678(12) 0.0166(6) Uani 1 1 d . . . . .
C18 C 0.5218(4) 0.34483(17) 0.05037(13) 0.0178(7) Uani 1 1 d . . . . .
H18A H 0.509355 0.371513 0.081812 0.021 Uiso 1 1 calc R U . . .
H18B H 0.441932 0.306118 0.050138 0.021 Uiso 1 1 calc R U . . .
C19 C 0.4773(4) 0.39110(17) 0.00558(13) 0.0164(6) Uani 1 1 d . . . . .
C20 C 0.8397(4) 0.32846(18) -0.09586(12) 0.0203(7) Uani 1 1 d . . . . .
H20A H 0.721789 0.331095 -0.107990 0.024 Uiso 1 1 calc R U . . .
H20B H 0.896805 0.297062 -0.118620 0.024 Uiso 1 1 calc R U . . .
C21 C 0.9169(4) 0.39994(17) -0.09753(12) 0.0164(6) Uani 1 1 d . . . . .
Cl1 Cl 0.62953(11) 0.76215(5) 0.14535(3) 0.02575(19) Uani 1 1 d . . . . .
O16 O 0.5246(8) 0.7630(4) 0.1851(2) 0.095(2) Uani 0.852(4) 1 d . U P A 1
O17 O 0.6159(6) 0.6971(2) 0.12094(19) 0.0743(16) Uani 0.852(4) 1 d . U P A 1
O18 O 0.8020(5) 0.7689(2) 0.16261(14) 0.0434(10) Uani 0.852(4) 1 d . U P A 1
O16' O 0.532(5) 0.717(2) 0.1724(14) 0.095(2) Uani 0.148(4) 1 d . U P A 2
O17' O 0.766(4) 0.7192(13) 0.1429(11) 0.0743(16) Uani 0.148(4) 1 d . U P A 2
O18' O 0.712(3) 0.8055(12) 0.1837(9) 0.0434(10) Uani 0.148(4) 1 d . U P A 2
O19 O 0.5823(4) 0.81246(16) 0.10870(13) 0.0461(8) Uani 1 1 d . . . . .
Cl2 Cl 0.23884(10) 0.18615(5) 0.10279(3) 0.02222(18) Uani 1 1 d . . . . .
O20 O 0.2672(4) 0.12900(19) 0.13521(14) 0.0595(10) Uani 1 1 d . . . . .
O21 O 0.3499(4) 0.18581(17) 0.06345(13) 0.0465(9) Uani 1 1 d . . . . .
O22 O 0.2550(3) 0.24915(15) 0.13034(11) 0.0370(7) Uani 1 1 d . . . . .
O23 O 0.0711(3) 0.18187(14) 0.08043(10) 0.0264(6) Uani 1 1 d . . . . .
O1S O 0.2564(4) 0.11989(14) 0.27623(11) 0.0420(8) Uani 1 1 d . . . . .
H1S H 0.265853 0.161736 0.272670 0.050 Uiso 1 1 d R U . . .
H1T H 0.332103 0.110316 0.297010 0.050 Uiso 1 1 d R U . . .
O2S O 0.2522(4) 0.41461(15) 0.80713(11) 0.0388(7) Uani 1 1 d . . . . .
H2S H 0.165840 0.409852 0.821469 0.047 Uiso 1 1 d R U . . .
H2T H 0.338890 0.403812 0.822699 0.047 Uiso 1 1 d R U . . .
O3S O 0.8953(3) 0.37218(12) 0.21179(9) 0.0190(5) Uani 1 1 d . . . . .
H3S H 0.977407 0.364539 0.230596 0.023 Uiso 1 1 d R U . . .
H3T H 0.827217 0.396419 0.225146 0.023 Uiso 1 1 d R U . . .
O4S O 0.4728(4) 0.4824(2) 0.89266(13) 0.0425(13) Uani 0.825(8) 1 d . . P B 1
H4S H 0.372521 0.485961 0.894864 0.051 Uiso 0.825(8) 1 d R U P B 1
H4T H 0.533511 0.462891 0.914054 0.051 Uiso 0.825(8) 1 d R U P B 1
O4S' O 0.532(2) 0.4266(10) 0.8674(7) 0.041(6) Uani 0.175(8) 1 d . . P B 2
O5S O 0.9375(3) 0.56231(13) 0.86118(9) 0.0226(5) Uani 1 1 d . . . . .
H5S H 0.984136 0.584684 0.839928 0.027 Uiso 1 1 d R U . . .
H5T H 0.947196 0.520184 0.860608 0.027 Uiso 1 1 d R U . . .
O6S O 0.3798(3) 0.95661(14) 0.16100(9) 0.0251(6) Uani 1 1 d . . . . .
H6S H 0.471240 0.973455 0.157289 0.030 Uiso 1 1 d R U . . .
H6T H 0.332750 0.951545 0.132959 0.030 Uiso 1 1 d R 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 O14 2.060(2) . ?
Zn1 O15 2.078(2) . ?
Zn1 O8 2.086(2) . ?
Zn1 O6 2.097(2) . ?
Zn1 N5 2.180(3) . ?
Zn1 N4 2.235(3) . ?
Zn2 O9 2.024(3) . ?
Zn2 O4 2.036(2) . ?
Zn2 O10 2.036(2) . ?
Zn2 O13 2.143(2) . ?
Zn2 O12 2.145(2) . ?
Zn2 O11 2.169(2) . ?
O1 C4 1.235(4) . ?
O2 C13 1.230(4) . ?
O3 C17 1.241(4) . ?
O4 C17 1.259(4) . ?
O5 C19 1.244(4) . ?
O6 C19 1.270(4) . ?
O7 C21 1.255(4) . ?
O8 C21 1.259(4) . ?
O9 H9S 0.8200 . ?
O9 H9T 0.8198 . ?
O10 H10S 0.8197 . ?
O10 H10T 0.8198 . ?
O11 H11S 0.8200 . ?
O11 H11T 0.8201 . ?
O12 H12S 0.8201 . ?
O12 H12T 0.8199 . ?
O13 H13S 0.8200 . ?
O13 H13T 0.8199 . ?
O14 H14S 0.8511 . ?
O14 H14T 0.7515 . ?
O15 H15S 0.8200 . ?
O15 H15T 0.8199 . ?
N1 C3 1.331(4) . ?
N1 C14 1.342(4) . ?
N2 C4 1.325(4) . ?
N2 C5 1.452(4) . ?
N2 H2N 0.8700 . ?
N3 C16 1.497(4) . ?
N3 C7 1.503(4) . ?
N3 C6 1.506(4) . ?
N3 H3N 0.8699 . ?
N4 C8 1.477(4) . ?
N4 C18 1.482(4) . ?
N4 C9 1.492(4) . ?
N5 C20 1.474(4) . ?
N5 C10 1.475(4) . ?
N5 C11 1.487(4) . ?
N6 C13 1.325(4) . ?
N6 C12 1.451(4) . ?
N6 H6N 0.8700 . ?
C1 C15 1.377(5) . ?
C1 C2 1.384(5) . ?
C1 H1A 0.9500 . ?
C2 C3 1.388(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.504(5) . ?
C5 C6 1.508(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.529(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.519(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.521(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.496(5) . ?
C14 C15 1.384(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.518(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C18 C19 1.513(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C20 C21 1.521(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
Cl1 O17' 1.39(3) . ?
Cl1 O16 1.391(5) . ?
Cl1 O16' 1.40(4) . ?
Cl1 O19 1.412(3) . ?
Cl1 O17 1.417(4) . ?
Cl1 O18 1.449(4) . ?
Cl1 O18' 1.45(2) . ?
Cl2 O20 1.411(3) . ?
Cl2 O21 1.416(3) . ?
Cl2 O22 1.424(3) . ?
Cl2 O23 1.451(2) . ?
O1S H1S 0.8201 . ?
O1S H1T 0.8199 . ?
O2S H2S 0.8200 . ?
O2S H2T 0.8200 . ?
O3S H3S 0.8201 . ?
O3S H3T 0.8200 . ?
O4S H4S 0.8199 . ?
O4S H4T 0.8201 . ?
O5S H5S 0.8198 . ?
O5S H5T 0.8200 . ?
O6S H6S 0.8200 . ?
O6S H6T 0.8200 . ?

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
O14 Zn1 O15 87.07(9) . . ?
O14 Zn1 O8 96.46(9) . . ?
O15 Zn1 O8 97.03(9) . . ?
O14 Zn1 O6 168.39(9) . . ?
O15 Zn1 O6 83.83(9) . . ?
O8 Zn1 O6 91.80(9) . . ?
O14 Zn1 N5 97.76(9) . . ?
O15 Zn1 N5 173.75(9) . . ?
O8 Zn1 N5 78.54(9) . . ?
O6 Zn1 N5 91.86(10) . . ?
O14 Zn1 N4 95.48(9) . . ?
O15 Zn1 N4 100.45(9) . . ?
O8 Zn1 N4 159.27(9) . . ?
O6 Zn1 N4 79.16(9) . . ?
N5 Zn1 N4 83.11(10) . . ?
O9 Zn2 O4 90.25(11) . . ?
O9 Zn2 O10 95.50(12) . . ?
O4 Zn2 O10 173.98(10) . . ?
O9 Zn2 O13 172.74(10) . . ?
O4 Zn2 O13 87.04(10) . . ?
O10 Zn2 O13 87.45(10) . . ?
O9 Zn2 O12 90.78(10) . . ?
O4 Zn2 O12 89.13(9) . . ?
O10 Zn2 O12 92.56(9) . . ?
O13 Zn2 O12 82.46(9) . . ?
O9 Zn2 O11 95.97(10) . . ?
O4 Zn2 O11 89.23(9) . . ?
O10 Zn2 O11 88.41(9) . . ?
O13 Zn2 O11 90.72(9) . . ?
O12 Zn2 O11 173.06(9) . . ?
C17 O4 Zn2 130.2(2) . . ?
C19 O6 Zn1 115.9(2) . . ?
C21 O8 Zn1 115.6(2) . . ?
Zn2 O9 H9S 117.1 . . ?
Zn2 O9 H9T 127.8 . . ?
H9S O9 H9T 114.4 . . ?
Zn2 O10 H10S 120.6 . . ?
Zn2 O10 H10T 105.9 . . ?
H10S O10 H10T 113.3 . . ?
Zn2 O11 H11S 120.4 . . ?
Zn2 O11 H11T 109.4 . . ?
H11S O11 H11T 93.5 . . ?
Zn2 O12 H12S 120.1 . . ?
Zn2 O12 H12T 111.3 . . ?
H12S O12 H12T 111.5 . . ?
Zn2 O13 H13S 125.4 . . ?
Zn2 O13 H13T 108.3 . . ?
H13S O13 H13T 110.9 . . ?
Zn1 O14 H14S 115.4 . . ?
Zn1 O14 H14T 116.8 . . ?
H14S O14 H14T 109.3 . . ?
Zn1 O15 H15S 110.9 . . ?
Zn1 O15 H15T 107.3 . . ?
H15S O15 H15T 107.3 . . ?
C3 N1 C14 117.5(3) . . ?
C4 N2 C5 122.7(3) . . ?
C4 N2 H2N 119.1 . . ?
C5 N2 H2N 116.8 . . ?
C16 N3 C7 110.4(2) . . ?
C16 N3 C6 112.8(2) . . ?
C7 N3 C6 115.5(2) . . ?
C16 N3 H3N 108.9 . . ?
C7 N3 H3N 105.3 . . ?
C6 N3 H3N 103.2 . . ?
C8 N4 C18 111.2(2) . . ?
C8 N4 C9 110.1(2) . . ?
C18 N4 C9 112.2(2) . . ?
C8 N4 Zn1 113.73(18) . . ?
C18 N4 Zn1 104.75(18) . . ?
C9 N4 Zn1 104.63(18) . . ?
C20 N5 C10 112.0(2) . . ?
C20 N5 C11 110.8(3) . . ?
C10 N5 C11 114.6(3) . . ?
C20 N5 Zn1 105.8(2) . . ?
C10 N5 Zn1 103.13(19) . . ?
C11 N5 Zn1 109.84(19) . . ?
C13 N6 C12 123.8(3) . . ?
C13 N6 H6N 118.9 . . ?
C12 N6 H6N 117.3 . . ?
C15 C1 C2 119.5(3) . . ?
C15 C1 H1A 120.2 . . ?
C2 C1 H1A 120.2 . . ?
C1 C2 C3 117.8(3) . . ?
C1 C2 H2A 121.1 . . ?
C3 C2 H2A 121.1 . . ?
N1 C3 C2 123.6(3) . . ?
N1 C3 C4 116.9(3) . . ?
C2 C3 C4 119.5(3) . . ?
O1 C4 N2 123.9(3) . . ?
O1 C4 C3 120.4(3) . . ?
N2 C4 C3 115.8(3) . . ?
N2 C5 C6 115.0(3) . . ?
N2 C5 H5A 108.5 . . ?
C6 C5 H5A 108.5 . . ?
N2 C5 H5B 108.5 . . ?
C6 C5 H5B 108.5 . . ?
H5A C5 H5B 107.5 . . ?
N3 C6 C5 115.7(3) . . ?
N3 C6 H6A 108.4 . . ?
C5 C6 H6A 108.4 . . ?
N3 C6 H6B 108.4 . . ?
C5 C6 H6B 108.4 . . ?
H6A C6 H6B 107.4 . . ?
N3 C7 C8 113.2(2) . . ?
N3 C7 H7A 108.9 . . ?
C8 C7 H7A 108.9 . . ?
N3 C7 H7B 108.9 . . ?
C8 C7 H7B 108.9 . . ?
H7A C7 H7B 107.8 . . ?
N4 C8 C7 113.0(2) . . ?
N4 C8 H8A 109.0 . . ?
C7 C8 H8A 109.0 . . ?
N4 C8 H8B 109.0 . . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
N4 C9 C10 112.4(3) . . ?
N4 C9 H9A 109.1 . . ?
C10 C9 H9A 109.1 . . ?
N4 C9 H9B 109.1 . . ?
C10 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
N5 C10 C9 110.5(3) . . ?
N5 C10 H10A 109.5 . . ?
C9 C10 H10A 109.5 . . ?
N5 C10 H10B 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
N5 C11 C12 116.9(3) . . ?
N5 C11 H11A 108.1 . . ?
C12 C11 H11A 108.1 . . ?
N5 C11 H11B 108.1 . . ?
C12 C11 H11B 108.1 . . ?
H11A C11 H11B 107.3 . . ?
N6 C12 C11 112.0(3) . . ?
N6 C12 H12A 109.2 . . ?
C11 C12 H12A 109.2 . . ?
N6 C12 H12B 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
O2 C13 N6 123.6(3) . . ?
O2 C13 C14 120.4(3) . . ?
N6 C13 C14 116.0(3) . . ?
N1 C14 C15 123.1(3) . . ?
N1 C14 C13 116.6(3) . . ?
C15 C14 C13 120.3(3) . . ?
C1 C15 C14 118.5(3) . . ?
C1 C15 H15A 120.8 . . ?
C14 C15 H15A 120.8 . . ?
N3 C16 C17 110.8(3) . . ?
N3 C16 H16A 109.5 . . ?
C17 C16 H16A 109.5 . . ?
N3 C16 H16B 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
O3 C17 O4 127.5(3) . . ?
O3 C17 C16 117.5(3) . . ?
O4 C17 C16 114.9(3) . . ?
N4 C18 C19 114.8(3) . . ?
N4 C18 H18A 108.6 . . ?
C19 C18 H18A 108.6 . . ?
N4 C18 H18B 108.6 . . ?
C19 C18 H18B 108.6 . . ?
H18A C18 H18B 107.6 . . ?
O5 C19 O6 124.4(3) . . ?
O5 C19 C18 116.9(3) . . ?
O6 C19 C18 118.7(3) . . ?
N5 C20 C21 110.7(3) . . ?
N5 C20 H20A 109.5 . . ?
C21 C20 H20A 109.5 . . ?
N5 C20 H20B 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
O7 C21 O8 123.4(3) . . ?
O7 C21 C20 117.8(3) . . ?
O8 C21 C20 118.8(3) . . ?
O17' Cl1 O16' 97(2) . . ?
O17' Cl1 O19 124.4(14) . . ?
O16 Cl1 O19 111.1(3) . . ?
O16' Cl1 O19 129.9(16) . . ?
O16 Cl1 O17 108.7(4) . . ?
O19 Cl1 O17 106.8(2) . . ?
O16 Cl1 O18 112.4(3) . . ?
O19 Cl1 O18 111.8(2) . . ?
O17 Cl1 O18 105.7(3) . . ?
O17' Cl1 O18' 92.6(14) . . ?
O16' Cl1 O18' 105(2) . . ?
O19 Cl1 O18' 100.2(8) . . ?
O20 Cl2 O21 110.9(2) . . ?
O20 Cl2 O22 110.7(2) . . ?
O21 Cl2 O22 109.73(17) . . ?
O20 Cl2 O23 108.54(19) . . ?
O21 Cl2 O23 108.60(18) . . ?
O22 Cl2 O23 108.28(17) . . ?
H1S O1S H1T 103.3 . . ?
H2S O2S H2T 117.8 . . ?
H3S O3S H3T 112.5 . . ?
H4S O4S H4T 123.0 . . ?
H5S O5S H5T 117.7 . . ?
H6S O6S H6T 108.3 . . ?

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 C1 C2 C3 0.1(5) . . . . ?
C14 N1 C3 C2 0.8(5) . . . . ?
C14 N1 C3 C4 179.4(3) . . . . ?
C1 C2 C3 N1 -0.6(5) . . . . ?
C1 C2 C3 C4 -179.3(3) . . . . ?
C5 N2 C4 O1 7.3(5) . . . . ?
C5 N2 C4 C3 -173.3(3) . . . . ?
N1 C3 C4 O1 170.9(3) . . . . ?
C2 C3 C4 O1 -10.3(5) . . . . ?
N1 C3 C4 N2 -8.6(4) . . . . ?
C2 C3 C4 N2 170.2(3) . . . . ?
C4 N2 C5 C6 -143.4(3) . . . . ?
C16 N3 C6 C5 48.6(4) . . . . ?
C7 N3 C6 C5 -79.7(3) . . . . ?
N2 C5 C6 N3 72.8(4) . . . . ?
C16 N3 C7 C8 159.6(3) . . . . ?
C6 N3 C7 C8 -70.9(3) . . . . ?
C18 N4 C8 C7 63.6(3) . . . . ?
C9 N4 C8 C7 -61.4(3) . . . . ?
Zn1 N4 C8 C7 -178.5(2) . . . . ?
N3 C7 C8 N4 -179.9(2) . . . . ?
C8 N4 C9 C10 -153.5(2) . . . . ?
C18 N4 C9 C10 82.1(3) . . . . ?
Zn1 N4 C9 C10 -30.9(3) . . . . ?
C20 N5 C10 C9 -163.3(3) . . . . ?
C11 N5 C10 C9 69.4(3) . . . . ?
Zn1 N5 C10 C9 -50.0(3) . . . . ?
N4 C9 C10 N5 58.0(3) . . . . ?
C20 N5 C11 C12 -76.8(3) . . . . ?
C10 N5 C11 C12 51.1(4) . . . . ?
Zn1 N5 C11 C12 166.6(2) . . . . ?
C13 N6 C12 C11 140.5(3) . . . . ?
N5 C11 C12 N6 -83.4(4) . . . . ?
C12 N6 C13 O2 4.1(5) . . . . ?
C12 N6 C13 C14 -174.1(3) . . . . ?
C3 N1 C14 C15 -0.4(4) . . . . ?
C3 N1 C14 C13 179.6(3) . . . . ?
O2 C13 C14 N1 -170.1(3) . . . . ?
N6 C13 C14 N1 8.2(4) . . . . ?
O2 C13 C14 C15 9.9(5) . . . . ?
N6 C13 C14 C15 -171.8(3) . . . . ?
C2 C1 C15 C14 0.2(5) . . . . ?
N1 C14 C15 C1 0.0(5) . . . . ?
C13 C14 C15 C1 180.0(3) . . . . ?
C7 N3 C16 C17 -80.9(3) . . . . ?
C6 N3 C16 C17 148.2(3) . . . . ?
Zn2 O4 C17 O3 6.3(5) . . . . ?
Zn2 O4 C17 C16 -171.9(2) . . . . ?
N3 C16 C17 O3 170.3(3) . . . . ?
N3 C16 C17 O4 -11.3(4) . . . . ?
C8 N4 C18 C19 147.2(3) . . . . ?
C9 N4 C18 C19 -89.0(3) . . . . ?
Zn1 N4 C18 C19 23.9(3) . . . . ?
Zn1 O6 C19 O5 167.6(3) . . . . ?
Zn1 O6 C19 C18 -10.8(4) . . . . ?
N4 C18 C19 O5 170.6(3) . . . . ?
N4 C18 C19 O6 -10.9(4) . . . . ?
C10 N5 C20 C21 144.6(3) . . . . ?
C11 N5 C20 C21 -86.0(3) . . . . ?
Zn1 N5 C20 C21 33.0(3) . . . . ?
Zn1 O8 C21 O7 173.7(3) . . . . ?
Zn1 O8 C21 C20 -4.0(4) . . . . ?
N5 C20 C21 O7 160.8(3) . . . . ?
N5 C20 C21 O8 -21.4(4) . . . . ?

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
O9 H9S O5S 0.82 1.89 2.699(4) 170 3_666
O9 H9T O4S 0.82 1.81 2.619(4) 171 3_666
O9 H9T O4S' 0.82 2.09 2.786(19) 143 3_666
O10 H10S O1S 0.82 1.82 2.640(4) 173 2
O10 H10T O6S 0.82 1.87 2.683(4) 171 2_545
O11 H11S O6S 0.82 2.05 2.701(3) 136 2_545
O11 H11T O3 0.82 1.90 2.638(3) 149 .
O12 H12S O2S 0.82 1.89 2.689(4) 165 3_666
O12 H12T O1 0.82 1.96 2.772(3) 170 2_655
O13 H13S O2 0.82 1.98 2.796(3) 176 4_566
O13 H13T O18 0.82 2.08 2.893(4) 169 2_645
O13 H13T O18' 0.82 2.07 2.79(2) 147 2_645
O14 H14S O5 0.85 1.84 2.695(3) 179 1_655
O14 H14T O5S 0.75 1.95 2.700(3) 174 3_766
O15 H15S O8 0.82 1.90 2.688(3) 160 3_765
O15 H15T O5 0.82 1.89 2.672(3) 160 3_665
N2 H2N O23 0.87 2.04 2.868(4) 159 1_655
N3 H3N O3S 0.87 1.99 2.812(3) 158 .
N6 H6N O23 0.87 2.14 2.975(4) 162 1_655
O1S H1S O3 0.82 2.00 2.790(4) 161 .
O1S H1T O7 0.82 2.01 2.798(4) 162 4_566
O2S H2S O7 0.82 2.05 2.850(4) 167 1_456
O2S H2T O17 0.82 2.47 3.035(5) 127 3_666
O2S H2T O16' 0.82 2.57 3.13(4) 126 3_666
O2S H2T O4S 0.82 2.59 3.093(5) 121 .
O2S H2T O4S' 0.82 1.95 2.699(18) 151 .
O3S H3S O11 0.82 2.01 2.798(3) 160 1_655
O3S H3T O12 0.82 1.99 2.792(3) 166 .
O4S H4S O15 0.82 2.28 2.937(4) 138 3_666
O4S H4T O6 0.82 2.00 2.774(4) 157 1_556
O5S H5S O3S 0.82 1.92 2.736(3) 174 3_766
O5S H5T O7 0.82 1.90 2.719(4) 177 1_556
O6S H6S O1 0.82 1.91 2.720(3) 167 1_565
O6S H6T O2 0.82 1.95 2.707(3) 152 3_665

_refine_diff_density_max         0.823
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.117


# start Validation Reply Form
_vrf_PLAT041_zn                  
;
PROBLEM: Calc. and Reported SumFormula    Strings  Differ     Please Check
RESPONSE: The hydrogen atoms of the minor component of the disordered water 
molecule were not found
;
_vrf_PLAT311_zn                  
;
PROBLEM: Isolated Disordered Oxygen Atom (No H's ?) .....       O4S' Check
RESPONSE: The hydrogen atoms of the minor component of the disordered water 
molecule were not found
;
