# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_CB6_ACA
_database_code_depnum_ccdc_archive 'CCDC 1903202'
loop_
_audit_author_name
_audit_author_address
'Bruker APEX-II CCD'
;School of Chemistry and Life Science, Changchun University of Technology
China
;
_audit_update_record             
;
2019-06-24 deposited with the CCDC.	2019-06-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C100 H104 N26 O28 Zn'
_chemical_formula_weight         2183.46

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.621(3)
_cell_length_b                   21.874(3)
_cell_length_c                   25.800(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.875(4)
_cell_angle_gamma                90
_cell_volume                     9565(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9741
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      28.36

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_F_000             4560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.355
_shelx_estimated_absorpt_T_min   0.936
_shelx_estimated_absorpt_T_max   0.959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5724
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_process_details   Bruker;SADABS;2012
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(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            102222
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_av_R_equivalents  0.0773
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.482
_diffrn_reflns_theta_max         28.391
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             11933
_reflns_number_gt                10373
_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-2014/7 (Sheldrick, 2014)'
_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)+(0.0919P)²+38.7830P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0012(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         11933
_refine_ls_number_parameters     685
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0795
_refine_ls_wR_factor_ref         0.2034
_refine_ls_wR_factor_gt          0.1923
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.029
_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 0.5000 0.36560(2) 0.2500 0.02226(14) Uani 1 2 d S T P A 1
O1 O 0.44999(13) 0.31533(10) 0.18577(9) 0.0358(5) Uani 1 1 d . . . A 1
O2 O 0.57499(12) 0.41909(10) 0.22590(9) 0.0335(5) Uani 1 1 d . . . A 1
O3 O 0.44701(15) 0.15549(13) 0.45695(10) 0.0482(6) Uani 1 1 d . . . B 1
O4 O 0.11340(14) 0.20538(11) 0.32805(11) 0.0462(6) Uani 1 1 d . . . B 1
O5 O 0.14611(15) 0.35757(13) 0.34865(12) 0.0533(7) Uani 1 1 d . . . B 1
O6 O 0.48343(16) 0.31355(13) 0.47342(10) 0.0519(7) Uani 1 1 d . . . B 1
O7 O 0.11471(16) 0.43030(13) 0.45640(10) 0.0520(6) Uani 1 1 d . . . B 1
O8 O 0.44865(16) 0.37888(14) 0.57697(11) 0.0554(7) Uani 1 1 d . . . B 1
O9 O 0.37965(19) 0.27106(17) 0.23442(11) 0.0689(9) Uani 1 1 d . . . A 1
O10 O 0.6205(2) 0.45032(16) 0.30994(12) 0.0808(12) Uani 1 1 d . . . A 1
N1 N 0.39826(15) 0.30473(12) 0.38853(10) 0.0348(6) Uani 1 1 d . . . B 1
N2 N 0.26383(15) 0.32388(12) 0.33605(11) 0.0346(6) Uani 1 1 d . . . B 1
N3 N 0.37523(15) 0.19647(12) 0.37628(10) 0.0337(5) Uani 1 1 d . . . B 1
N4 N 0.24090(16) 0.21534(12) 0.32238(11) 0.0358(6) Uani 1 1 d . . . B 1
N5 N 0.39929(16) 0.39118(12) 0.43323(10) 0.0341(5) Uani 1 1 d . . . B 1
N6 N 0.33837(17) 0.43063(13) 0.58347(10) 0.0379(6) Uani 1 1 d . . . B 1
N7 N 0.34041(17) 0.10604(13) 0.40095(11) 0.0375(6) Uani 1 1 d . . . B 1
N8 N 0.26334(16) 0.40869(13) 0.38254(11) 0.0390(6) Uani 1 1 d . . . B 1
N9 N 0.37923(18) 0.44375(13) 0.51059(11) 0.0416(6) Uani 1 1 d . . . B 1
N10 N 0.20494(17) 0.12765(12) 0.35062(11) 0.0368(6) Uani 1 1 d . . . B 1
N11 N 0.20387(18) 0.45833(13) 0.53591(11) 0.0413(6) Uani 1 1 d . . . B 1
N13 N 0.24135(18) 0.45918(13) 0.46077(11) 0.0402(6) Uani 1 1 d . . . B 1
C1 C 0.21678(19) 0.36269(14) 0.35514(13) 0.0359(7) Uani 1 1 d . . . B 1
C2 C 0.62028(19) 0.45081(13) 0.26254(13) 0.0334(6) Uani 1 1 d . . . A 1
C3 C 0.2327(2) 0.27553(14) 0.29804(12) 0.0368(7) Uani 1 1 d . . . B 1
H3A H 0.2597 0.2761 0.2700 0.044 Uiso 1 1 calc R U . B 1
H3B H 0.1772 0.2834 0.2812 0.044 Uiso 1 1 calc R U . B 1
C4 C 0.34487(18) 0.34352(14) 0.34965(11) 0.0312(6) Uani 1 1 d . . . B 1
H4 H 0.3632 0.3502 0.3175 0.037 Uiso 1 1 calc R U . B 1
C5 C 0.66409(16) 0.54734(13) 0.22423(10) 0.0275(6) Uani 1 1 d . . . A 1
C6 C 0.72541(17) 0.58258(14) 0.21095(11) 0.0304(6) Uani 1 1 d . . . A 1
C7 C 0.75862(17) 0.46490(13) 0.25606(12) 0.0306(6) Uani 1 1 d . . . A 1
C8 C 0.81833(17) 0.49985(14) 0.24121(12) 0.0331(6) Uani 1 1 d . . . A 1
C9 C 0.34464(18) 0.40340(13) 0.38152(12) 0.0319(6) Uani 1 1 d . . . B 1
H9 H 0.3612 0.4385 0.3637 0.038 Uiso 1 1 calc R U . B 1
C10 C 0.31090(18) 0.17836(14) 0.33086(12) 0.0322(6) Uani 1 1 d . . . B 1
H10 H 0.3279 0.1743 0.2979 0.039 Uiso 1 1 calc R U . B 1
C11 C 0.58869(19) 0.57491(17) 0.21678(13) 0.0395(7) Uani 1 1 d . . . A 1
H11 H 0.5479 0.5523 0.2237 0.047 Uiso 1 1 calc R U . A 1
C12 C 0.68211(16) 0.48852(13) 0.24599(11) 0.0276(6) Uani 1 1 d . . . A 1
C13 C 0.28445(19) 0.11603(13) 0.34902(11) 0.0324(6) Uani 1 1 d . . . B 1
H13 H 0.2867 0.0833 0.3236 0.039 Uiso 1 1 calc R U . B 1
C14 C 0.42715(18) 0.24721(15) 0.37465(14) 0.0365(7) Uani 1 1 d . . . B 1
H14A H 0.4785 0.2391 0.3994 0.044 Uiso 1 1 calc R U . B 1
H14B H 0.4340 0.2502 0.3387 0.044 Uiso 1 1 calc R U . B 1
C15 C 0.39280(18) 0.15292(15) 0.41586(12) 0.0338(6) Uani 1 1 d . . . B 1
C16 C 0.79963(18) 0.55736(15) 0.21858(12) 0.0346(6) Uani 1 1 d . . . A 1
H16 H 0.8381 0.5796 0.2083 0.042 Uiso 1 1 calc R U . A 1
C17 C 0.17976(18) 0.18523(14) 0.33322(12) 0.0329(6) Uani 1 1 d . . . B 1
C18 C 0.39881(17) 0.27739(15) 0.19280(12) 0.0338(6) Uani 1 1 d . . . A 1
C19 C 0.4280(2) 0.43689(16) 0.47420(13) 0.0405(7) Uani 1 1 d . . . B 1
H19A H 0.4309 0.4759 0.4569 0.049 Uiso 1 1 calc R U . B 1
H19B H 0.4810 0.4260 0.4948 0.049 Uiso 1 1 calc R U . B 1
C20 C 0.3101(2) 0.48207(14) 0.50073(13) 0.0377(7) Uani 1 1 d . . . B 1
H20 H 0.3220 0.5244 0.4933 0.045 Uiso 1 1 calc R U . B 1
C21 C 0.2854(2) 0.47691(14) 0.55399(13) 0.0375(7) Uani 1 1 d . . . B 1
H21 H 0.2916 0.5158 0.5735 0.045 Uiso 1 1 calc R U . B 1
C22 C 0.1520(2) 0.08154(15) 0.35995(12) 0.0390(7) Uani 1 1 d . . . B 1
H22A H 0.1607 0.0440 0.3424 0.047 Uiso 1 1 calc R U . B 1
H22B H 0.0981 0.0945 0.3436 0.047 Uiso 1 1 calc R U . B 1
C23 C 0.7806(2) 0.40704(16) 0.28121(15) 0.0451(8) Uani 1 1 d . . . A 1
H23 H 0.7425 0.3828 0.2900 0.054 Uiso 1 1 calc R U . A 1
C24 C 0.3935(2) 0.17945(15) 0.14044(13) 0.0402(8) Uani 1 1 d . . . A 1
C25 C 0.1800(2) 0.44664(14) 0.48175(13) 0.0383(7) Uani 1 1 d . . . B 1
C26 C 0.3945(2) 0.41414(15) 0.55887(13) 0.0391(7) Uani 1 1 d . . . B 1
C27 C 0.36027(18) 0.23668(15) 0.14519(12) 0.0353(7) Uani 1 1 d . . . A 1
C28 C 0.4649(2) 0.15912(17) 0.17636(16) 0.0485(9) Uani 1 1 d . . . A 1
H28 H 0.4908 0.1840 0.2050 0.058 Uiso 1 1 calc R U . A 1
C29 C 0.3479(2) 0.04853(15) 0.42981(14) 0.0416(8) Uani 1 1 d . . . B 1
H29A H 0.3376 0.0155 0.4038 0.050 Uiso 1 1 calc R U . B 1
H29B H 0.4019 0.0444 0.4517 0.050 Uiso 1 1 calc R U . B 1
C30 C 0.8956(2) 0.47536(19) 0.25260(17) 0.0493(9) Uani 1 1 d . . . A 1
H30 H 0.9345 0.4971 0.2423 0.059 Uiso 1 1 calc R U . A 1
C31 C 0.2315(2) 0.46104(15) 0.40321(13) 0.0408(7) Uani 1 1 d . . . B 1
H31A H 0.1757 0.4641 0.3850 0.049 Uiso 1 1 calc R U . B 1
H31B H 0.2569 0.4976 0.3947 0.049 Uiso 1 1 calc R U . B 1
C32 C 0.2894(2) 0.25519(19) 0.10858(13) 0.0439(8) Uani 1 1 d . . . A 1
C33 C 0.9144(3) 0.4211(2) 0.2781(2) 0.0617(11) Uani 1 1 d . . . A 1
H33 H 0.9659 0.4065 0.2861 0.074 Uiso 1 1 calc R U . A 1
C34 C 0.7079(2) 0.64414(16) 0.19252(14) 0.0432(8) Uani 1 1 d . . . A 1
H34 H 0.7468 0.6675 0.1838 0.052 Uiso 1 1 calc R U . A 1
C35 C 0.6362(2) 0.66870(18) 0.18758(16) 0.0519(9) Uani 1 1 d . . . A 1
H35 H 0.6265 0.7090 0.1761 0.062 Uiso 1 1 calc R U . A 1
C36 C 0.3921(4) 0.0827(2) 0.0920(2) 0.0772(17) Uani 1 1 d . . . A 1
H36 H 0.3686 0.0569 0.0634 0.093 Uiso 1 1 calc R U . A 1
C37 C 0.8560(3) 0.38690(19) 0.29250(18) 0.0578(10) Uani 1 1 d . . . A 1
H37 H 0.8693 0.3497 0.3101 0.069 Uiso 1 1 calc R U . A 1
C38 C 0.5754(2) 0.63374(19) 0.19966(16) 0.0498(9) Uani 1 1 d . . . A 1
H38 H 0.5260 0.6512 0.1958 0.060 Uiso 1 1 calc R U . A 1
C39 C 0.4964(3) 0.1039(2) 0.1698(2) 0.0677(13) Uani 1 1 d . . . A 1
H39 H 0.5430 0.0914 0.1944 0.081 Uiso 1 1 calc R U . A 1
C40 C 0.2490(2) 0.2130(2) 0.06751(14) 0.0578(12) Uani 1 1 d . . . A 1
C41 C 0.3542(3) 0.13966(19) 0.09714(17) 0.0572(11) Uani 1 1 d . . . A 1
C42 C 0.2829(3) 0.1571(2) 0.06294(17) 0.0663(14) Uani 1 1 d . . . A 1
H42 H 0.2567 0.1304 0.0359 0.080 Uiso 1 1 calc R U . A 1
C43 C 0.4599(4) 0.0652(2) 0.1266(3) 0.0846(18) Uani 1 1 d . . . A 1
H43 H 0.4828 0.0279 0.1221 0.101 Uiso 1 1 calc R U . A 1
C44 C 0.2563(2) 0.3140(2) 0.11024(16) 0.0582(11) Uani 1 1 d . . . A 1
H44 H 0.2828 0.3422 0.1358 0.070 Uiso 1 1 calc R U . A 1
C45 C 0.1749(3) 0.2325(4) 0.03204(18) 0.0803(18) Uani 1 1 d . . . A 1
H45 H 0.1467 0.2057 0.0059 0.096 Uiso 1 1 calc R U . A 1
C46 C 0.1458(3) 0.2877(4) 0.03566(19) 0.089(2) Uani 1 1 d . . . A 1
H46 H 0.0979 0.2989 0.0120 0.107 Uiso 1 1 calc R U . A 1
C47 C 0.1867(3) 0.3297(3) 0.0750(2) 0.0794(16) Uani 1 1 d . . . A 1
H47 H 0.1657 0.3684 0.0768 0.095 Uiso 1 1 calc R U . A 1
C0AA C 0.43234(18) 0.33434(15) 0.43593(12) 0.0339(6) Uani 1 1 d . . . B 1
N14 N 0.4417(5) 0.7571(4) 0.0540(4) 0.099(3) Uiso 0.633(10) 1 d . U P C 1
H14C H 0.4550 0.7183 0.0622 0.119 Uiso 0.633(10) 1 calc R U P C 1
H14D H 0.4591 0.7666 0.0257 0.119 Uiso 0.633(10) 1 calc R U P C 1
C48 C 0.3569(7) 0.7596(5) 0.0365(5) 0.067(2) Uiso 0.633(10) 1 d . U P C 1
H48A H 0.3379 0.7323 0.0066 0.101 Uiso 0.633(10) 1 calc R U P C 1
H48B H 0.3359 0.7476 0.0656 0.101 Uiso 0.633(10) 1 calc R U P C 1
H48C H 0.3403 0.8005 0.0256 0.101 Uiso 0.633(10) 1 calc R U P C 1
C49 C 0.4850(6) 0.7934(5) 0.0980(4) 0.071(2) Uiso 0.633(10) 1 d . U P C 1
H49A H 0.5404 0.7860 0.1040 0.106 Uiso 0.633(10) 1 calc R U P C 1
H49B H 0.4741 0.8359 0.0899 0.106 Uiso 0.633(10) 1 calc R U P C 1
H49C H 0.4697 0.7829 0.1299 0.106 Uiso 0.633(10) 1 calc R U P C 1
N14' N 0.4207(8) 0.8061(7) 0.0666(6) 0.084(3) Uiso 0.367(10) 1 d . U P C 2
H14E H 0.4100 0.8316 0.0905 0.101 Uiso 0.367(10) 1 calc R U P C 2
H14F H 0.4328 0.8288 0.0414 0.101 Uiso 0.367(10) 1 calc R U P C 2
C48' C 0.3506(13) 0.7727(9) 0.0418(8) 0.069(4) Uiso 0.367(10) 1 d . U P C 2
H48D H 0.3091 0.8007 0.0253 0.104 Uiso 0.367(10) 1 calc R U P C 2
H48E H 0.3603 0.7459 0.0149 0.104 Uiso 0.367(10) 1 calc R U P C 2
H48F H 0.3353 0.7490 0.0686 0.104 Uiso 0.367(10) 1 calc R U P C 2
C49' C 0.4900(10) 0.7711(9) 0.0937(7) 0.072(4) Uiso 0.367(10) 1 d . U P C 2
H49D H 0.5330 0.7984 0.1086 0.108 Uiso 0.367(10) 1 calc R U P C 2
H49E H 0.4789 0.7474 0.1220 0.108 Uiso 0.367(10) 1 calc R U P C 2
H49F H 0.5039 0.7443 0.0683 0.108 Uiso 0.367(10) 1 calc R U P C 2
O1W O 0.3903(3) 0.5798(2) 0.42526(18) 0.0924(12) Uiso 1 1 d . . . D 1
O2W O 0.0000 0.2832(4) 0.2500 0.146(3) Uiso 1 2 d S . P E 1
O3W O 0.4021(7) 0.6037(6) 0.5788(5) 0.108(5) Uiso 0.494(19) 1 d . . P F 1
O4W O 0.4569(4) 0.9334(3) 0.4671(3) 0.152(2) Uiso 1 1 d . . . G 1
O5W O 0.4946(6) 0.5169(5) 0.6191(4) 0.120(3) Uiso 0.5 1 d . . P H 1
O3W' O 0.4352(7) 0.5744(5) 0.5986(4) 0.098(4) Uiso 0.506(19) 1 d . . P F 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.983(2) . ?
Zn1 O1 1.983(2) 2_655 ?
Zn1 O2 1.988(2) . ?
Zn1 O2 1.988(2) 2_655 ?
O1 C18 1.275(4) . ?
O2 C2 1.265(4) . ?
O3 C15 1.219(4) . ?
O4 C17 1.222(4) . ?
O5 C1 1.215(4) . ?
O6 C0AA 1.215(4) . ?
O7 C25 1.212(4) . ?
O8 C26 1.217(4) . ?
O9 C18 1.218(4) . ?
O10 C2 1.222(4) . ?
N1 C0AA 1.369(4) . ?
N1 C14 1.439(4) . ?
N1 C4 1.447(4) . ?
N2 C1 1.369(4) . ?
N2 C4 1.440(4) . ?
N2 C3 1.445(4) . ?
N3 C15 1.369(4) . ?
N3 C10 1.445(4) . ?
N3 C14 1.446(4) . ?
N4 C17 1.356(4) . ?
N4 C10 1.441(4) . ?
N4 C3 1.449(4) . ?
N5 C0AA 1.367(4) . ?
N5 C9 1.441(4) . ?
N5 C19 1.443(4) . ?
N6 C26 1.362(4) . ?
N6 C21 1.444(4) . ?
N6 C22 1.448(4) 7_556 ?
N7 C15 1.363(4) . ?
N7 C13 1.447(4) . ?
N7 C29 1.449(4) . ?
N8 C1 1.367(4) . ?
N8 C31 1.440(4) . ?
N8 C9 1.445(4) . ?
N9 C26 1.364(4) . ?
N9 C20 1.443(4) . ?
N9 C19 1.443(4) . ?
N10 C17 1.369(4) . ?
N10 C13 1.436(4) . ?
N10 C22 1.438(4) . ?
N11 C25 1.369(4) . ?
N11 C29 1.441(4) 7_556 ?
N11 C21 1.442(5) . ?
N13 C25 1.362(5) . ?
N13 C31 1.448(4) . ?
N13 C20 1.448(4) . ?
C2 C12 1.518(4) . ?
C4 C9 1.547(4) . ?
C5 C12 1.405(4) . ?
C5 C11 1.423(4) . ?
C5 C6 1.443(4) . ?
C6 C16 1.383(4) . ?
C6 C34 1.433(5) . ?
C7 C12 1.400(4) . ?
C7 C23 1.427(5) . ?
C7 C8 1.435(4) . ?
C8 C16 1.388(5) . ?
C8 C30 1.418(5) . ?
C10 C13 1.554(4) . ?
C11 C38 1.360(5) . ?
C18 C27 1.519(4) . ?
C20 C21 1.555(4) . ?
C22 N6 1.448(4) 7_556 ?
C23 C37 1.354(6) . ?
C24 C27 1.401(5) . ?
C24 C28 1.415(6) . ?
C24 C41 1.436(5) . ?
C27 C32 1.403(5) . ?
C28 C39 1.360(6) . ?
C29 N11 1.441(4) 7_556 ?
C30 C33 1.355(6) . ?
C32 C44 1.418(6) . ?
C32 C40 1.438(5) . ?
C33 C37 1.401(7) . ?
C34 C35 1.347(6) . ?
C35 C38 1.419(6) . ?
C36 C43 1.337(9) . ?
C36 C41 1.438(7) . ?
C39 C43 1.407(8) . ?
C40 C42 1.380(7) . ?
C40 C45 1.438(7) . ?
C41 C42 1.377(7) . ?
C44 C47 1.356(6) . ?
C45 C46 1.325(9) . ?
C46 C47 1.413(9) . ?
N14 C49 1.424(14) . ?
N14 C48 1.439(14) . ?
N14' C48' 1.43(2) . ?
N14' C49' 1.45(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
O1 Zn1 O1 112.65(13) . 2_655 ?
O1 Zn1 O2 104.27(9) . . ?
O1 Zn1 O2 113.97(9) 2_655 . ?
O1 Zn1 O2 113.97(9) . 2_655 ?
O1 Zn1 O2 104.27(9) 2_655 2_655 ?
O2 Zn1 O2 107.88(13) . 2_655 ?
C18 O1 Zn1 114.33(19) . . ?
C2 O2 Zn1 115.27(19) . . ?
C0AA N1 C14 122.5(3) . . ?
C0AA N1 C4 112.6(3) . . ?
C14 N1 C4 123.2(3) . . ?
C1 N2 C4 112.7(3) . . ?
C1 N2 C3 122.9(3) . . ?
C4 N2 C3 123.5(3) . . ?
C15 N3 C10 112.4(3) . . ?
C15 N3 C14 122.7(3) . . ?
C10 N3 C14 123.3(3) . . ?
C17 N4 C10 113.0(3) . . ?
C17 N4 C3 122.7(3) . . ?
C10 N4 C3 123.8(3) . . ?
C0AA N5 C9 112.6(2) . . ?
C0AA N5 C19 122.3(3) . . ?
C9 N5 C19 124.2(3) . . ?
C26 N6 C21 112.8(3) . . ?
C26 N6 C22 121.4(3) . 7_556 ?
C21 N6 C22 122.7(3) . 7_556 ?
C15 N7 C13 112.6(3) . . ?
C15 N7 C29 123.3(3) . . ?
C13 N7 C29 123.4(3) . . ?
C1 N8 C31 122.5(3) . . ?
C1 N8 C9 112.9(3) . . ?
C31 N8 C9 124.0(3) . . ?
C26 N9 C20 112.5(3) . . ?
C26 N9 C19 122.7(3) . . ?
C20 N9 C19 124.7(3) . . ?
C17 N10 C13 112.6(3) . . ?
C17 N10 C22 122.2(3) . . ?
C13 N10 C22 124.3(3) . . ?
C25 N11 C29 122.6(3) . 7_556 ?
C25 N11 C21 112.5(3) . . ?
C29 N11 C21 124.9(3) 7_556 . ?
C25 N13 C31 121.8(3) . . ?
C25 N13 C20 112.7(3) . . ?
C31 N13 C20 124.2(3) . . ?
O5 C1 N8 125.9(3) . . ?
O5 C1 N2 126.3(3) . . ?
N8 C1 N2 107.8(3) . . ?
O10 C2 O2 124.9(3) . . ?
O10 C2 C12 118.7(3) . . ?
O2 C2 C12 116.3(2) . . ?
N2 C3 N4 113.4(2) . . ?
N2 C4 N1 114.0(2) . . ?
N2 C4 C9 103.6(2) . . ?
N1 C4 C9 102.9(2) . . ?
C12 C5 C11 122.8(3) . . ?
C12 C5 C6 118.8(3) . . ?
C11 C5 C6 118.3(3) . . ?
C16 C6 C34 122.1(3) . . ?
C16 C6 C5 119.6(3) . . ?
C34 C6 C5 118.3(3) . . ?
C12 C7 C23 122.6(3) . . ?
C12 C7 C8 119.5(3) . . ?
C23 C7 C8 117.8(3) . . ?
C16 C8 C30 122.3(3) . . ?
C16 C8 C7 119.2(3) . . ?
C30 C8 C7 118.5(3) . . ?
N5 C9 N8 114.4(2) . . ?
N5 C9 C4 103.7(2) . . ?
N8 C9 C4 103.0(2) . . ?
N4 C10 N3 114.7(2) . . ?
N4 C10 C13 102.9(2) . . ?
N3 C10 C13 103.3(2) . . ?
C38 C11 C5 121.1(3) . . ?
C7 C12 C5 120.9(2) . . ?
C7 C12 C2 118.4(3) . . ?
C5 C12 C2 120.6(3) . . ?
N10 C13 N7 115.1(2) . . ?
N10 C13 C10 103.2(2) . . ?
N7 C13 C10 103.1(2) . . ?
N1 C14 N3 113.2(3) . . ?
O3 C15 N7 126.1(3) . . ?
O3 C15 N3 125.5(3) . . ?
N7 C15 N3 108.4(3) . . ?
C6 C16 C8 121.9(3) . . ?
O4 C17 N4 126.4(3) . . ?
O4 C17 N10 125.6(3) . . ?
N4 C17 N10 108.1(3) . . ?
O9 C18 O1 125.2(3) . . ?
O9 C18 C27 118.4(3) . . ?
O1 C18 C27 116.4(3) . . ?
N5 C19 N9 113.4(3) . . ?
N9 C20 N13 115.2(3) . . ?
N9 C20 C21 103.2(3) . . ?
N13 C20 C21 102.8(3) . . ?
N11 C21 N6 114.6(3) . . ?
N11 C21 C20 103.3(3) . . ?
N6 C21 C20 102.7(3) . . ?
N10 C22 N6 113.3(3) . 7_556 ?
C37 C23 C7 120.9(4) . . ?
C27 C24 C28 122.8(3) . . ?
C27 C24 C41 119.0(4) . . ?
C28 C24 C41 118.2(4) . . ?
O7 C25 N13 125.8(3) . . ?
O7 C25 N11 125.9(3) . . ?
N13 C25 N11 108.2(3) . . ?
O8 C26 N6 125.6(3) . . ?
O8 C26 N9 126.1(3) . . ?
N6 C26 N9 108.2(3) . . ?
C24 C27 C32 121.0(3) . . ?
C24 C27 C18 119.3(3) . . ?
C32 C27 C18 119.6(3) . . ?
C39 C28 C24 121.2(4) . . ?
N11 C29 N7 115.0(3) 7_556 . ?
C33 C30 C8 121.7(4) . . ?
N8 C31 N13 114.1(3) . . ?
C27 C32 C44 122.6(3) . . ?
C27 C32 C40 118.8(4) . . ?
C44 C32 C40 118.6(4) . . ?
C30 C33 C37 119.8(4) . . ?
C35 C34 C6 121.1(3) . . ?
C34 C35 C38 120.7(3) . . ?
C43 C36 C41 122.6(5) . . ?
C23 C37 C33 121.2(4) . . ?
C11 C38 C35 120.5(3) . . ?
C28 C39 C43 121.3(5) . . ?
C42 C40 C45 123.1(4) . . ?
C42 C40 C32 119.5(4) . . ?
C45 C40 C32 117.3(5) . . ?
C42 C41 C24 119.5(4) . . ?
C42 C41 C36 123.2(4) . . ?
C24 C41 C36 117.4(5) . . ?
C41 C42 C40 122.1(3) . . ?
C36 C43 C39 119.2(5) . . ?
C47 C44 C32 120.9(5) . . ?
C46 C45 C40 121.8(5) . . ?
C45 C46 C47 120.9(5) . . ?
C44 C47 C46 120.4(6) . . ?
O6 C0AA N5 126.4(3) . . ?
O6 C0AA N1 125.6(3) . . ?
N5 C0AA N1 108.0(3) . . ?
C49 N14 C48 120.9(9) . . ?
C48' N14' C49' 117.2(15) . . ?

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
C31 N8 C1 O5 -6.1(5) . . . . ?
C9 N8 C1 O5 -177.8(3) . . . . ?
C31 N8 C1 N2 173.4(3) . . . . ?
C9 N8 C1 N2 1.8(4) . . . . ?
C4 N2 C1 O5 178.7(3) . . . . ?
C3 N2 C1 O5 9.7(5) . . . . ?
C4 N2 C1 N8 -0.9(3) . . . . ?
C3 N2 C1 N8 -169.9(3) . . . . ?
Zn1 O2 C2 O10 0.1(5) . . . . ?
Zn1 O2 C2 C12 175.7(2) . . . . ?
C1 N2 C3 N4 -104.3(3) . . . . ?
C4 N2 C3 N4 87.9(4) . . . . ?
C17 N4 C3 N2 103.3(3) . . . . ?
C10 N4 C3 N2 -85.2(4) . . . . ?
C1 N2 C4 N1 110.9(3) . . . . ?
C3 N2 C4 N1 -80.2(3) . . . . ?
C1 N2 C4 C9 -0.3(3) . . . . ?
C3 N2 C4 C9 168.6(3) . . . . ?
C0AA N1 C4 N2 -115.7(3) . . . . ?
C14 N1 C4 N2 78.7(4) . . . . ?
C0AA N1 C4 C9 -4.2(3) . . . . ?
C14 N1 C4 C9 -169.8(3) . . . . ?
C12 C5 C6 C16 1.6(4) . . . . ?
C11 C5 C6 C16 179.0(3) . . . . ?
C12 C5 C6 C34 -175.5(3) . . . . ?
C11 C5 C6 C34 1.9(4) . . . . ?
C12 C7 C8 C16 1.9(4) . . . . ?
C23 C7 C8 C16 -177.5(3) . . . . ?
C12 C7 C8 C30 179.0(3) . . . . ?
C23 C7 C8 C30 -0.4(4) . . . . ?
C0AA N5 C9 N8 112.7(3) . . . . ?
C19 N5 C9 N8 -78.5(4) . . . . ?
C0AA N5 C9 C4 1.3(3) . . . . ?
C19 N5 C9 C4 170.1(3) . . . . ?
C1 N8 C9 N5 -113.6(3) . . . . ?
C31 N8 C9 N5 74.9(4) . . . . ?
C1 N8 C9 C4 -1.8(3) . . . . ?
C31 N8 C9 C4 -173.3(3) . . . . ?
N2 C4 C9 N5 120.7(2) . . . . ?
N1 C4 C9 N5 1.6(3) . . . . ?
N2 C4 C9 N8 1.2(3) . . . . ?
N1 C4 C9 N8 -117.9(2) . . . . ?
C17 N4 C10 N3 -110.6(3) . . . . ?
C3 N4 C10 N3 77.2(4) . . . . ?
C17 N4 C10 C13 0.8(3) . . . . ?
C3 N4 C10 C13 -171.4(3) . . . . ?
C15 N3 C10 N4 114.9(3) . . . . ?
C14 N3 C10 N4 -79.2(4) . . . . ?
C15 N3 C10 C13 3.7(3) . . . . ?
C14 N3 C10 C13 169.7(3) . . . . ?
C12 C5 C11 C38 174.7(3) . . . . ?
C6 C5 C11 C38 -2.6(4) . . . . ?
C23 C7 C12 C5 176.0(3) . . . . ?
C8 C7 C12 C5 -3.5(4) . . . . ?
C23 C7 C12 C2 -0.1(4) . . . . ?
C8 C7 C12 C2 -179.5(2) . . . . ?
C11 C5 C12 C7 -175.5(3) . . . . ?
C6 C5 C12 C7 1.7(4) . . . . ?
C11 C5 C12 C2 0.4(4) . . . . ?
C6 C5 C12 C2 177.7(2) . . . . ?
O10 C2 C12 C7 78.2(4) . . . . ?
O2 C2 C12 C7 -97.6(3) . . . . ?
O10 C2 C12 C5 -97.8(4) . . . . ?
O2 C2 C12 C5 86.4(3) . . . . ?
C17 N10 C13 N7 115.3(3) . . . . ?
C22 N10 C13 N7 -75.2(4) . . . . ?
C17 N10 C13 C10 3.7(3) . . . . ?
C22 N10 C13 C10 173.2(3) . . . . ?
C15 N7 C13 N10 -110.0(3) . . . . ?
C29 N7 C13 N10 79.2(4) . . . . ?
C15 N7 C13 C10 1.6(3) . . . . ?
C29 N7 C13 C10 -169.2(3) . . . . ?
N4 C10 C13 N10 -2.6(3) . . . . ?
N3 C10 C13 N10 117.1(2) . . . . ?
N4 C10 C13 N7 -122.7(2) . . . . ?
N3 C10 C13 N7 -3.0(3) . . . . ?
C0AA N1 C14 N3 109.0(3) . . . . ?
C4 N1 C14 N3 -86.9(4) . . . . ?
C15 N3 C14 N1 -107.5(3) . . . . ?
C10 N3 C14 N1 88.0(4) . . . . ?
C13 N7 C15 O3 -178.2(3) . . . . ?
C29 N7 C15 O3 -7.4(5) . . . . ?
C13 N7 C15 N3 0.7(3) . . . . ?
C29 N7 C15 N3 171.5(3) . . . . ?
C10 N3 C15 O3 176.0(3) . . . . ?
C14 N3 C15 O3 9.9(5) . . . . ?
C10 N3 C15 N7 -2.9(3) . . . . ?
C14 N3 C15 N7 -168.9(3) . . . . ?
C34 C6 C16 C8 173.8(3) . . . . ?
C5 C6 C16 C8 -3.2(4) . . . . ?
C30 C8 C16 C6 -175.6(3) . . . . ?
C7 C8 C16 C6 1.4(4) . . . . ?
C10 N4 C17 O4 -178.0(3) . . . . ?
C3 N4 C17 O4 -5.7(5) . . . . ?
C10 N4 C17 N10 1.4(3) . . . . ?
C3 N4 C17 N10 173.7(3) . . . . ?
C13 N10 C17 O4 176.1(3) . . . . ?
C22 N10 C17 O4 6.3(5) . . . . ?
C13 N10 C17 N4 -3.4(3) . . . . ?
C22 N10 C17 N4 -173.1(3) . . . . ?
Zn1 O1 C18 O9 0.5(5) . . . . ?
Zn1 O1 C18 C27 -178.5(2) . . . . ?
C0AA N5 C19 N9 -102.7(4) . . . . ?
C9 N5 C19 N9 89.5(4) . . . . ?
C26 N9 C19 N5 95.0(4) . . . . ?
C20 N9 C19 N5 -85.2(4) . . . . ?
C26 N9 C20 N13 -106.7(3) . . . . ?
C19 N9 C20 N13 73.5(4) . . . . ?
C26 N9 C20 C21 4.6(4) . . . . ?
C19 N9 C20 C21 -175.2(3) . . . . ?
C25 N13 C20 N9 116.4(3) . . . . ?
C31 N13 C20 N9 -75.8(4) . . . . ?
C25 N13 C20 C21 4.9(3) . . . . ?
C31 N13 C20 C21 172.7(3) . . . . ?
C25 N11 C21 N6 -105.2(3) . . . . ?
C29 N11 C21 N6 73.8(4) 7_556 . . . ?
C25 N11 C21 C20 5.6(3) . . . . ?
C29 N11 C21 C20 -175.4(3) 7_556 . . . ?
C26 N6 C21 N11 118.5(3) . . . . ?
C22 N6 C21 N11 -81.1(4) 7_556 . . . ?
C26 N6 C21 C20 7.3(4) . . . . ?
C22 N6 C21 C20 167.7(3) 7_556 . . . ?
N9 C20 C21 N11 -126.2(3) . . . . ?
N13 C20 C21 N11 -6.0(3) . . . . ?
N9 C20 C21 N6 -6.8(3) . . . . ?
N13 C20 C21 N6 113.4(3) . . . . ?
C17 N10 C22 N6 -107.0(3) . . . 7_556 ?
C13 N10 C22 N6 84.5(4) . . . 7_556 ?
C12 C7 C23 C37 -177.0(3) . . . . ?
C8 C7 C23 C37 2.4(5) . . . . ?
C31 N13 C25 O7 7.5(5) . . . . ?
C20 N13 C25 O7 175.6(3) . . . . ?
C31 N13 C25 N11 -169.8(3) . . . . ?
C20 N13 C25 N11 -1.7(4) . . . . ?
C29 N11 C25 O7 0.9(5) 7_556 . . . ?
C21 N11 C25 O7 179.9(3) . . . . ?
C29 N11 C25 N13 178.1(3) 7_556 . . . ?
C21 N11 C25 N13 -2.8(4) . . . . ?
C21 N6 C26 O8 175.4(3) . . . . ?
C22 N6 C26 O8 14.7(5) 7_556 . . . ?
C21 N6 C26 N9 -4.8(4) . . . . ?
C22 N6 C26 N9 -165.5(3) 7_556 . . . ?
C20 N9 C26 O8 179.5(3) . . . . ?
C19 N9 C26 O8 -0.7(6) . . . . ?
C20 N9 C26 N6 -0.3(4) . . . . ?
C19 N9 C26 N6 179.5(3) . . . . ?
C28 C24 C27 C32 179.8(3) . . . . ?
C41 C24 C27 C32 0.4(4) . . . . ?
C28 C24 C27 C18 -4.3(4) . . . . ?
C41 C24 C27 C18 176.3(3) . . . . ?
O9 C18 C27 C24 -87.4(4) . . . . ?
O1 C18 C27 C24 91.7(4) . . . . ?
O9 C18 C27 C32 88.6(4) . . . . ?
O1 C18 C27 C32 -92.3(4) . . . . ?
C27 C24 C28 C39 -178.4(3) . . . . ?
C41 C24 C28 C39 1.0(5) . . . . ?
C15 N7 C29 N11 102.7(4) . . . 7_556 ?
C13 N7 C29 N11 -87.5(4) . . . 7_556 ?
C16 C8 C30 C33 175.3(4) . . . . ?
C7 C8 C30 C33 -1.7(5) . . . . ?
C1 N8 C31 N13 103.3(4) . . . . ?
C9 N8 C31 N13 -86.0(4) . . . . ?
C25 N13 C31 N8 -105.2(4) . . . . ?
C20 N13 C31 N8 88.0(4) . . . . ?
C24 C27 C32 C44 -176.4(3) . . . . ?
C18 C27 C32 C44 7.7(5) . . . . ?
C24 C27 C32 C40 3.2(4) . . . . ?
C18 C27 C32 C40 -172.7(3) . . . . ?
C8 C30 C33 C37 1.8(6) . . . . ?
C16 C6 C34 C35 -177.1(3) . . . . ?
C5 C6 C34 C35 -0.1(5) . . . . ?
C6 C34 C35 C38 -1.1(6) . . . . ?
C7 C23 C37 C33 -2.4(6) . . . . ?
C30 C33 C37 C23 0.2(7) . . . . ?
C5 C11 C38 C35 1.5(5) . . . . ?
C34 C35 C38 C11 0.4(6) . . . . ?
C24 C28 C39 C43 1.1(6) . . . . ?
C27 C32 C40 C42 -4.0(5) . . . . ?
C44 C32 C40 C42 175.7(4) . . . . ?
C27 C32 C40 C45 177.5(3) . . . . ?
C44 C32 C40 C45 -2.9(5) . . . . ?
C27 C24 C41 C42 -3.3(5) . . . . ?
C28 C24 C41 C42 177.2(3) . . . . ?
C27 C24 C41 C36 176.9(3) . . . . ?
C28 C24 C41 C36 -2.5(5) . . . . ?
C43 C36 C41 C42 -177.5(4) . . . . ?
C43 C36 C41 C24 2.3(6) . . . . ?
C24 C41 C42 C40 2.7(6) . . . . ?
C36 C41 C42 C40 -177.6(4) . . . . ?
C45 C40 C42 C41 179.4(4) . . . . ?
C32 C40 C42 C41 1.0(6) . . . . ?
C41 C36 C43 C39 -0.3(7) . . . . ?
C28 C39 C43 C36 -1.4(7) . . . . ?
C27 C32 C44 C47 -178.3(4) . . . . ?
C40 C32 C44 C47 2.1(6) . . . . ?
C42 C40 C45 C46 -176.5(5) . . . . ?
C32 C40 C45 C46 2.0(7) . . . . ?
C40 C45 C46 C47 -0.3(8) . . . . ?
C32 C44 C47 C46 -0.4(7) . . . . ?
C45 C46 C47 C44 -0.6(8) . . . . ?
C9 N5 C0AA O6 175.5(3) . . . . ?
C19 N5 C0AA O6 6.4(5) . . . . ?
C9 N5 C0AA N1 -4.0(3) . . . . ?
C19 N5 C0AA N1 -173.0(3) . . . . ?
C14 N1 C0AA O6 -8.6(5) . . . . ?
C4 N1 C0AA O6 -174.3(3) . . . . ?
C14 N1 C0AA N5 170.9(3) . . . . ?
C4 N1 C0AA N5 5.2(4) . . . . ?

_refine_diff_density_max         1.429
_refine_diff_density_min         -0.986
_refine_diff_density_rms         0.078

# start Validation Reply Form

_vrf_PLAT306_Zn_CB6_ACA          
;
PROBLEM:Isolated Oxygen Atom (H-atoms Missing ?) .......     O1W/O2W/3W Check
RESPONSE: The H atoms on water molecules can not be properly added.
;
_vrf_PLAT041_Zn_CB6_ACA          
;
PROBLEM:Calc. and Reported SumFormula    Strings  Differ     Please Check 
RESPONSE: The H atoms on water molecules were included in the formula directly.
;
_vrf_PLAT043_Zn_CB6_ACA          
;
PROBLEM:Calculated and Reported Mol. Weight Differ by ..      16.11 Check 
RESPONSE: The H atoms on water molecules were included in the formula directly.
;
_vrf_PLAT202_Zn_CB6_ACA          
;
PROBLEM: Isotropic non-H Atoms in Anion/Solvent .........          7 Check  
RESPONSE: The disordered dimethyl amine and waters were refined isotropically.
;
# end Validation Reply Form

