# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_compound1
_database_code_depnum_ccdc_archive 'CCDC 1991993'
loop_
_audit_author_name
_audit_author_address
'Oscar Oscar Castillo'
;University of the Basque Country
Spain
;
_audit_update_record             
;
2020-03-22 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL

_chemical_name_systematic        
"poly-{(dimethylammonium) [tetrakis(mu3-butyladeninato-kN3:kN7:kN9)tetrakis(mu-biphenyldicarboxylato-kO:kO')(mu4-oxido)hexazincate]-dimethylformamide-water (1/4/13)"
_chemical_formula_moiety         
'2(C2 H8 N), C92 H80 N20 O17 Zn6, 4(C3 H7 N O), 13(H2 O)'
_chemical_formula_sum            'C108 H150 N26 O34 Zn6'
_chemical_formula_iupac          
(C2H8N)2[Zn6(O)(C9H12N5)4(C14H8O4)4]\^A.4(C3H7NO)\^A.13(H2O)
_chemical_formula_weight         2748.75

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      orthorhombic
_space_group_IT_number           48
_space_group_name_H-M_alt        'P n n n'
_space_group_name_Hall           '-P 2ab 2bc'

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y, -z+1/2'
'x, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x-1/2, -y, z-1/2'
'-x, y-1/2, z-1/2'

_cell_length_a                   20.7914(11)
_cell_length_b                   25.4192(11)
_cell_length_c                   26.4883(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13999.1(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    53516
_cell_measurement_theta_min      2.252
_cell_measurement_theta_max      32.358
_cell_measurement_wavelength     0.71073


_cell_special_details            
;

;

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_F_000             5728
_exptl_absorpt_coefficient_mu    1.089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.50120
_exptl_absorpt_correction_T_max  1.00000

# SQUEEZE RESULTS (Version = 120716)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 0.250 0.750 493 75 ' '
2 0.250 0.250 0.250 48 -2 ' '
3 0.250 0.750 0.750 37 -1 ' '
4 0.750 0.750 0.250 493 75 ' '
5 0.750 0.750 0.750 48 -2 ' '
6 0.750 0.250 0.250 37 -1 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?


_diffrn_ambient_temperature      100(2)
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Microfocus rotating anode X-ray tube'
_diffrn_source_type              'Rigaku MicroMax-007HF'
_diffrn_source_power             50
_diffrn_source_current           24
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_radiation_monochromator  'Confocal Max Flux optic'
_diffrn_detector_type            'PILATUS 200K'
_diffrn_measurement_device_type  '1/4chi goniometer'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            53516
_diffrn_reflns_av_unetI/netI     0.0711
_diffrn_reflns_av_R_equivalents  0.0758
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.252
_diffrn_reflns_theta_max         32.358
_reflns_number_total             53516
_reflns_number_gt                34105
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_structure_solution    'Sir92 (Altomare et al., 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'


_refine_special_details          
;Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.,Twin,SQUEEZE
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1248P)²+1.3756P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         53516
_refine_ls_number_parameters     767
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1168
_refine_ls_R_factor_gt           0.0714
_refine_ls_wR_factor_ref         0.2240
_refine_ls_wR_factor_gt          0.2040
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.002
_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 0.750000 0.250000 0.43921(3) 0.02354(16) Uani 1 2 d S T P . .
Zn2 Zn 0.43671(2) 0.69975(2) 0.71821(2) 0.02453(13) Uani 1 1 d . . . . .
Zn3 Zn 0.55560(2) 0.78352(2) 0.70203(2) 0.02225(12) Uani 1 1 d . . . . .
Zn4 Zn 0.250000 1.05651(3) 0.250000 0.01912(14) Uani 1 2 d S T P . .
O2 O 0.71518(14) 0.31501(12) 0.46703(11) 0.0308(7) Uani 1 1 d . . . . .
O3 O 0.66821(17) 0.25862(12) 0.51933(14) 0.0453(9) Uani 1 1 d . . . . .
O4 O 0.48768(15) 0.64509(13) 0.68657(13) 0.0392(8) Uani 1 1 d . . . . .
O5 O 0.39360(16) 0.62014(13) 0.65506(14) 0.0477(10) Uani 1 1 d . . . . .
O1 O 0.49624(19) 0.750000 0.750000 0.0219(8) Uani 1 2 d S T P . .
O6 O 0.51501(15) 0.80990(12) 0.64201(11) 0.0330(7) Uani 1 1 d . . . . .
O7 O 0.5438(2) 0.89246(16) 0.65894(17) 0.0777(15) Uani 1 1 d . . . . .
O8 O 0.28720(15) 1.02862(11) 0.31080(10) 0.0282(7) Uani 1 1 d . . . . .
O9 O 0.22283(16) 0.95817(13) 0.30997(12) 0.0383(8) Uani 1 1 d . . . . .
N17 N 0.68223(17) 0.22677(14) 0.38878(14) 0.0276(8) Uani 1 1 d . . . . .
N19 N 0.61726(17) 0.25342(14) 0.32484(14) 0.0277(8) Uani 1 1 d . . . . .
N13 N 0.61929(18) 0.17223(15) 0.27509(15) 0.0324(9) Uani 1 1 d . . . . .
N11 N 0.6856(2) 0.10421(16) 0.31077(16) 0.0400(10) Uani 1 1 d . . . . .
N16 N 0.73755(18) 0.11260(15) 0.38761(15) 0.0334(9) Uani 1 1 d . . . . .
H5 H 0.745786 0.131095 0.414018 0.040 Uiso 1 1 calc R U . . .
N29 N 0.61349(16) 0.67380(14) 0.75377(12) 0.0226(7) Uani 1 1 d . . . . .
N27 N 0.68100(15) 0.60838(13) 0.72888(12) 0.0216(7) Uani 1 1 d . . . . .
N23 N 0.61215(16) 0.72347(14) 0.67521(13) 0.0252(8) Uani 1 1 d . . . . .
N21 N 0.67578(18) 0.68532(15) 0.60909(13) 0.0306(8) Uani 1 1 d . . . . .
N26 N 0.73521(17) 0.60890(14) 0.61953(12) 0.0272(8) Uani 1 1 d . . . . .
H10 H 0.747069 0.583345 0.638662 0.033 Uiso 1 1 calc R U . . .
C18 C 0.6466(2) 0.26526(17) 0.36780(18) 0.0295(10) Uani 1 1 d . . . . .
H1 H 0.642772 0.298279 0.382625 0.035 Uiso 1 1 calc R U . . .
C14 C 0.6358(2) 0.20216(17) 0.31584(18) 0.0287(10) Uani 1 1 d . . . . .
C12 C 0.6481(3) 0.1248(2) 0.2757(2) 0.0416(12) Uani 1 1 d . . . . .
H3 H 0.640516 0.103701 0.247710 0.050 Uiso 1 1 calc R U . . .
C16 C 0.7009(2) 0.13364(18) 0.35245(18) 0.0328(10) Uani 1 1 d . . . . .
C15 C 0.6756(2) 0.18579(16) 0.35485(17) 0.0265(9) Uani 1 1 d . . . . .
C161 C 0.7652(2) 0.05974(18) 0.3846(2) 0.0378(11) Uani 1 1 d . . . . .
H6A H 0.803586 0.058338 0.405320 0.045 Uiso 1 1 calc R U . . .
H6B H 0.777776 0.052752 0.349977 0.045 Uiso 1 1 calc R U . . .
C162 C 0.7195(3) 0.0179(2) 0.4016(3) 0.0655(18) Uani 1 1 d . . . . .
H7A H 0.679551 0.021440 0.383026 0.079 Uiso 1 1 calc R U . . .
H7B H 0.710063 0.023039 0.437108 0.079 Uiso 1 1 calc R U . . .
C163 C 0.7466(4) -0.0394(3) 0.3937(3) 0.089(3) Uani 1 1 d . . . . .
H8A H 0.712082 -0.064706 0.397488 0.106 Uiso 1 1 calc R U . . .
H8B H 0.763884 -0.042693 0.359852 0.106 Uiso 1 1 calc R U . . .
C164 C 0.7977(4) -0.0506(3) 0.4310(4) 0.121(4) Uani 1 1 d . . . . .
H9A H 0.813777 -0.085620 0.425752 0.181 Uiso 1 1 calc R U . . .
H9B H 0.832127 -0.025813 0.426904 0.181 Uiso 1 1 calc R U . . .
H9C H 0.780423 -0.047784 0.464469 0.181 Uiso 1 1 calc R U . . .
C30 C 0.6773(2) 0.30433(17) 0.50440(17) 0.0291(9) Uani 1 1 d . . . . .
C31 C 0.6445(2) 0.35010(16) 0.52742(17) 0.0281(9) Uani 1 1 d . . . . .
C32 C 0.6312(6) 0.3509(5) 0.5788(6) 0.038(3) Uani 0.5 1 d . . P A 1
H12 H 0.644243 0.323011 0.599101 0.046 Uiso 0.5 1 calc R U P A 1
C33 C 0.5991(5) 0.3924(4) 0.5997(4) 0.032(2) Uani 0.5 1 d . . P A 1
H13 H 0.588918 0.391636 0.633905 0.039 Uiso 0.5 1 calc R U P A 1
C32' C 0.6011(7) 0.3452(5) 0.5674(5) 0.045(3) Uani 0.5 1 d . . P A 2
H12' H 0.595593 0.312142 0.581810 0.054 Uiso 0.5 1 calc R U P A 2
C33' C 0.5667(6) 0.3859(4) 0.5863(5) 0.043(3) Uani 0.5 1 d . . P A 2
H13' H 0.534049 0.380047 0.609607 0.051 Uiso 0.5 1 calc R U P A 2
C34 C 0.5811(2) 0.43683(17) 0.57011(17) 0.0293(10) Uani 1 1 d . . . . .
C35 C 0.5929(5) 0.4347(4) 0.5188(4) 0.035(2) Uani 0.5 1 d . . P A 1
H15 H 0.578031 0.461275 0.497722 0.042 Uiso 0.5 1 calc R U P A 1
C36 C 0.6276(5) 0.3920(4) 0.4988(4) 0.033(2) Uani 0.5 1 d . . P A 1
H16 H 0.639276 0.392620 0.464868 0.040 Uiso 0.5 1 calc R U P A 1
C35' C 0.6259(5) 0.4445(4) 0.5328(4) 0.029(2) Uani 0.5 1 d . . P A 2
H15' H 0.634359 0.478410 0.521388 0.034 Uiso 0.5 1 calc R U P A 2
C36' C 0.6584(5) 0.4023(4) 0.5122(4) 0.032(2) Uani 0.5 1 d . . P A 2
H16' H 0.689979 0.408303 0.487960 0.038 Uiso 0.5 1 calc R U P A 2
C37 C 0.5477(2) 0.48254(17) 0.59269(17) 0.0306(10) Uani 1 1 d . . . . .
C38 C 0.5749(4) 0.5064(4) 0.6346(4) 0.033(2) Uani 0.5 1 d . . P B 1
H18 H 0.612910 0.493351 0.648288 0.040 Uiso 0.5 1 calc R U P B 1
C39 C 0.5453(4) 0.5497(4) 0.6560(4) 0.033(2) Uani 0.5 1 d . . P B 1
H19 H 0.564380 0.566445 0.683429 0.039 Uiso 0.5 1 calc R U P B 1
C38' C 0.5788(5) 0.5307(4) 0.6015(4) 0.040(2) Uani 0.5 1 d . . P B 2
H18' H 0.621509 0.534379 0.591617 0.048 Uiso 0.5 1 calc R U P B 2
C39' C 0.5484(5) 0.5732(4) 0.6243(4) 0.038(2) Uani 0.5 1 d . . P B 2
H19' H 0.570907 0.604022 0.631059 0.046 Uiso 0.5 1 calc R U P B 2
C40 C 0.4855(2) 0.56904(16) 0.63637(16) 0.0276(9) Uani 1 1 d . . . . .
C41 C 0.4608(5) 0.5430(4) 0.5943(4) 0.036(2) Uani 0.5 1 d . . P B 1
H21 H 0.422546 0.554841 0.580137 0.043 Uiso 0.5 1 calc R U P B 1
C42 C 0.4912(5) 0.5002(4) 0.5729(5) 0.046(3) Uani 0.5 1 d . . P B 1
H22 H 0.473266 0.483476 0.544995 0.055 Uiso 0.5 1 calc R U P B 1
C41' C 0.4495(4) 0.5242(4) 0.6239(4) 0.034(2) Uani 0.5 1 d . . P B 2
H21' H 0.405189 0.524012 0.628553 0.041 Uiso 0.5 1 calc R U P B 2
C42' C 0.4798(5) 0.4810(4) 0.6048(4) 0.035(2) Uani 0.5 1 d . . P B 2
H22' H 0.456640 0.450148 0.599503 0.042 Uiso 0.5 1 calc R U P B 2
C43 C 0.4519(2) 0.61426(17) 0.66027(17) 0.0290(10) Uani 1 1 d . . . . .
C28 C 0.64496(19) 0.62840(16) 0.76566(15) 0.0221(8) Uani 1 1 d . . . . .
H24 H 0.641489 0.612579 0.797203 0.027 Uiso 1 1 calc R U . . .
C25 C 0.67337(19) 0.64387(16) 0.68939(14) 0.0210(8) Uani 1 1 d . . . . .
C26 C 0.6958(2) 0.64539(17) 0.63872(14) 0.0239(9) Uani 1 1 d . . . . .
C22 C 0.6365(2) 0.72056(18) 0.62861(16) 0.0298(10) Uani 1 1 d . . . . .
H27 H 0.623947 0.747307 0.606786 0.036 Uiso 1 1 calc R U . . .
C24 C 0.63171(19) 0.68300(17) 0.70482(15) 0.0228(9) Uani 1 1 d . . . . .
C261 C 0.7591(2) 0.6103(2) 0.56760(16) 0.0378(12) Uani 1 1 d . . . . .
H29A H 0.724436 0.621206 0.545442 0.045 Uiso 1 1 calc R U . . .
H29B H 0.771932 0.575107 0.557745 0.045 Uiso 1 1 calc R U . . .
C262 C 0.8153(3) 0.6470(3) 0.5604(2) 0.0613(17) Uani 1 1 d . . . . .
H30A H 0.849995 0.636572 0.582741 0.074 Uiso 1 1 calc R U . . .
H30B H 0.802477 0.682455 0.569318 0.074 Uiso 1 1 calc R U . . .
C263 C 0.8396(4) 0.6462(4) 0.5050(3) 0.103(3) Uani 1 1 d . . . . .
H31A H 0.858388 0.612051 0.497970 0.124 Uiso 1 1 calc R U . . .
H31B H 0.803153 0.650772 0.482551 0.124 Uiso 1 1 calc R U . . .
C264 C 0.8879(5) 0.6875(5) 0.4940(4) 0.156(5) Uani 1 1 d . . . . .
H32A H 0.900975 0.685016 0.459283 0.234 Uiso 1 1 calc R U . . .
H32B H 0.869364 0.721541 0.500008 0.234 Uiso 1 1 calc R U . . .
H32C H 0.924635 0.682795 0.515437 0.234 Uiso 1 1 calc R U . . .
C50 C 0.5147(2) 0.8594(2) 0.63360(18) 0.0375(11) Uani 1 1 d . . . . .
C51 C 0.4740(2) 0.87796(18) 0.58997(16) 0.0303(10) Uani 1 1 d . . . . .
C56 C 0.4699(2) 0.93170(18) 0.57900(17) 0.0358(11) Uani 1 1 d . . . . .
H35 H 0.491201 0.955812 0.599455 0.043 Uiso 1 1 calc R U . . .
C55 C 0.4346(2) 0.94948(18) 0.53797(18) 0.0353(11) Uani 1 1 d . . . . .
H36 H 0.432780 0.985256 0.530771 0.042 Uiso 1 1 calc R U . . .
C54 C 0.4015(2) 0.91348(17) 0.50738(15) 0.0272(9) Uani 1 1 d . . . . .
C53 C 0.4029(2) 0.85999(18) 0.52044(17) 0.0324(10) Uani 1 1 d . . . . .
H38 H 0.379337 0.835843 0.501604 0.039 Uiso 1 1 calc R U . . .
C52 C 0.4389(2) 0.84295(17) 0.56112(17) 0.0305(10) Uani 1 1 d . . . . .
H39 H 0.439542 0.807343 0.569189 0.037 Uiso 1 1 calc R U . . .
C57 C 0.3656(2) 0.93177(17) 0.46274(15) 0.0277(9) Uani 1 1 d . . . . .
C62 C 0.3864(2) 0.97598(18) 0.43609(17) 0.0356(11) Uani 1 1 d . . . . .
H41 H 0.422213 0.994392 0.447463 0.043 Uiso 1 1 calc R U . . .
C61 C 0.3550(2) 0.99294(18) 0.39329(16) 0.0324(10) Uani 1 1 d . . . . .
H42 H 0.369784 1.022389 0.376014 0.039 Uiso 1 1 calc R U . . .
C60 C 0.3007(2) 0.96584(16) 0.37576(15) 0.0256(9) Uani 1 1 d . . . . .
C59 C 0.2799(2) 0.92242(19) 0.40198(17) 0.0363(11) Uani 1 1 d . . . . .
H44 H 0.244028 0.904086 0.390595 0.044 Uiso 1 1 calc R U . . .
C58 C 0.3112(2) 0.90558(19) 0.44467(17) 0.0381(12) Uani 1 1 d . . . . .
H45 H 0.295871 0.876237 0.461868 0.046 Uiso 1 1 calc R U . . .
C63 C 0.2670(2) 0.98420(17) 0.32883(15) 0.0253(9) Uani 1 1 d . . . . .
O1A O 0.9461(7) 0.6949(6) 0.0789(6) 0.141(5) Uiso 0.5 1 d . . P C 1
C1A C 0.9847(10) 0.7123(8) 0.0493(8) 0.110(6) Uiso 0.5 1 d . . P C 1
H1A H 1.017227 0.736681 0.055235 0.132 Uiso 0.5 1 calc R U P C 1
N1A N 0.9684(4) 0.6862(3) 0.0022(3) 0.126(3) Uiso 0.5 1 d D . P C 1
C2A C 1.0062(4) 0.6930(3) -0.0456(3) 0.099(3) Uiso 0.5 1 d D . P C 1
H2A1 H 0.987030 0.672223 -0.071891 0.148 Uiso 0.5 1 calc R U P C 1
H2A2 H 1.005914 0.729356 -0.055248 0.148 Uiso 0.5 1 calc R U P C 1
H2A3 H 1.049665 0.681636 -0.040204 0.148 Uiso 0.5 1 calc R U P C 1
C3A C 0.9275(6) 0.6399(5) -0.0023(5) 0.164(5) Uiso 0.5 1 d D . P C 1
H3A1 H 0.924019 0.630074 -0.037182 0.245 Uiso 0.5 1 calc R U P C 1
H3A2 H 0.946043 0.611392 0.016506 0.245 Uiso 0.5 1 calc R U P C 1
H3A3 H 0.885577 0.647756 0.010821 0.245 Uiso 0.5 1 calc R U P C 1
N1A' N 0.9684(4) 0.6862(3) 0.0022(3) 0.126(3) Uiso 0.5 1 d . . P D 2
H1A1 H 0.995168 0.682351 0.028181 0.151 Uiso 0.5 1 calc R U P D 2
H1A2 H 0.944366 0.714559 0.007683 0.151 Uiso 0.5 1 calc R U P D 2
C2A' C 1.0062(4) 0.6930(3) -0.0456(3) 0.099(3) Uiso 0.5 1 d . . P D 2
H2A4 H 1.033184 0.723434 -0.042760 0.148 Uiso 0.5 1 calc R U P D 2
H2A5 H 1.032318 0.662388 -0.051153 0.148 Uiso 0.5 1 calc R U P D 2
H2A6 H 0.977106 0.697392 -0.073430 0.148 Uiso 0.5 1 calc R U P D 2
C3A' C 0.9275(6) 0.6399(5) -0.0023(5) 0.164(5) Uiso 0.5 1 d . . P D 2
H3A4 H 0.903296 0.635440 0.028249 0.245 Uiso 0.5 1 calc R U P D 2
H3A5 H 0.898566 0.644393 -0.030190 0.245 Uiso 0.5 1 calc R U P D 2
H3A6 H 0.953777 0.609389 -0.007913 0.245 Uiso 0.5 1 calc R U P D 2
O1B O 0.5259(7) 0.4028(5) 0.7226(5) 0.249(5) Uiso 1 1 d . . . . .
C1B C 0.4732(8) 0.4306(6) 0.7264(5) 0.181(5) Uiso 1 1 d . . . . .
H1B H 0.431281 0.424310 0.715788 0.217 Uiso 1 1 calc R U . . .
N1B N 0.5025(4) 0.4749(4) 0.7529(3) 0.123(3) Uiso 1 1 d D . . . .
C2B C 0.4507(6) 0.5122(5) 0.7689(5) 0.165(5) Uiso 1 1 d D . . . .
H2B1 H 0.469499 0.541453 0.786430 0.248 Uiso 0.5 1 calc R U P . .
H2B2 H 0.428056 0.524654 0.739690 0.248 Uiso 0.5 1 calc R U P . .
H2B3 H 0.421178 0.494344 0.790950 0.248 Uiso 0.5 1 calc R U P . .
H2B4 H 0.409656 0.498848 0.758283 0.248 Uiso 0.5 1 calc R U P . .
H2B5 H 0.451099 0.515647 0.805023 0.248 Uiso 0.5 1 calc R U P . .
H2B6 H 0.457977 0.545956 0.753764 0.248 Uiso 0.5 1 calc R U P . .
C3B C 0.5597(8) 0.5078(7) 0.7605(7) 0.290(10) Uiso 1 1 d D . . . .
H3B1 H 0.550627 0.534208 0.785408 0.435 Uiso 0.5 1 calc R U P . .
H3B2 H 0.594721 0.486199 0.771906 0.435 Uiso 0.5 1 calc R U P . .
H3B3 H 0.571167 0.524366 0.729251 0.435 Uiso 0.5 1 calc R U P . .
H3B4 H 0.593717 0.495641 0.738969 0.435 Uiso 0.5 1 calc R U P . .
H3B5 H 0.549623 0.543649 0.752471 0.435 Uiso 0.5 1 calc R U P . .
H3B6 H 0.573176 0.505483 0.795125 0.435 Uiso 0.5 1 calc R U P . .
O1C O 0.3798(10) 0.1130(8) 0.6698(7) 0.195(8) Uiso 0.5 1 d . . P E 1
C1C C 0.4259(12) 0.1427(10) 0.6703(9) 0.145(8) Uiso 0.5 1 d . . P E 1
H1C H 0.427737 0.171922 0.691371 0.174 Uiso 0.5 1 calc R U P E 1
N1C N 0.4785(6) 0.1293(5) 0.6352(5) 0.188(4) Uiso 0.5 1 d D . P E 1
C2C C 0.4653(9) 0.0845(7) 0.5996(7) 0.273(9) Uiso 0.5 1 d D . P E 1
H2C1 H 0.502144 0.078785 0.578434 0.410 Uiso 0.5 1 calc R U P E 1
H2C2 H 0.456507 0.053131 0.618601 0.410 Uiso 0.5 1 calc R U P E 1
H2C3 H 0.428736 0.092859 0.578927 0.410 Uiso 0.5 1 calc R U P E 1
C3C C 0.5439(7) 0.1532(6) 0.6300(6) 0.229(7) Uiso 0.5 1 d D . P E 1
H3C1 H 0.566984 0.135633 0.603567 0.344 Uiso 0.5 1 calc R U P E 1
H3C2 H 0.539734 0.189868 0.621908 0.344 Uiso 0.5 1 calc R U P E 1
H3C3 H 0.566885 0.149487 0.661238 0.344 Uiso 0.5 1 calc R U P E 1
N1C' N 0.4785(6) 0.1293(5) 0.6352(5) 0.188(4) Uiso 0.5 1 d . . P F 2
H1C1 H 0.449203 0.154284 0.630144 0.225 Uiso 0.5 1 calc R U P F 2
H1C2 H 0.473864 0.117816 0.666753 0.225 Uiso 0.5 1 calc R U P F 2
C2C' C 0.4653(9) 0.0845(7) 0.5996(7) 0.273(9) Uiso 0.5 1 d . . P F 2
H2C4 H 0.422586 0.071348 0.605257 0.410 Uiso 0.5 1 calc R U P F 2
H2C5 H 0.468941 0.096618 0.565372 0.410 Uiso 0.5 1 calc R U P F 2
H2C6 H 0.495860 0.056809 0.605333 0.410 Uiso 0.5 1 calc R U P F 2
C3C' C 0.5439(7) 0.1532(6) 0.6300(6) 0.229(7) Uiso 0.5 1 d . . P F 2
H3C4 H 0.548525 0.181360 0.653910 0.344 Uiso 0.5 1 calc R U P F 2
H3C5 H 0.575998 0.126909 0.636382 0.344 Uiso 0.5 1 calc R U P F 2
H3C6 H 0.549079 0.166717 0.596421 0.344 Uiso 0.5 1 calc R U P F 2
O1W O 0.750000 0.0229(3) 0.250000 0.0770(19) Uiso 1 2 d S . P . .
O2W O 0.7073(8) 0.9145(6) 0.2509(6) 0.166(6) Uiso 0.5 1 d . . P G -1
O3W O 0.6893(4) 0.2284(3) 0.6226(3) 0.178(3) Uiso 1 1 d . . . . .
O4W O 0.4859(7) 0.3024(5) 0.6850(5) 0.264(6) Uiso 1 1 d . . . . .
O5W O 0.6104(8) 0.2657(6) 0.6989(6) 0.141(5) Uiso 0.5 1 d . . P . .
O6W O 0.4117(9) 0.250000 0.750000 0.255(7) Uiso 1 2 d S . P . .
O7W O 0.7180(8) 0.3568(6) 0.7400(6) 0.165(6) Uiso 0.5 1 d . . P H -1


_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 O2 1.949(3) 2_655 ?
Zn1 O2 1.949(3) . ?
Zn1 N17 2.029(4) 2_655 ?
Zn1 N17 2.029(4) . ?
Zn2 O4 1.938(3) . ?
Zn2 O1 1.968(3) . ?
Zn2 N19 1.994(4) 5_666 ?
Zn2 N13 2.028(4) 8_666 ?
Zn2 Zn2 3.0599(10) 4_566 ?
Zn3 O6 1.921(3) . ?
Zn3 O1 1.966(3) . ?
Zn3 N29 1.999(3) 4_566 ?
Zn3 N23 2.054(4) . ?
Zn3 Zn3 3.0597(10) 4_566 ?
Zn4 O8 1.922(3) 3 ?
Zn4 O8 1.922(3) . ?
Zn4 N27 2.027(3) 8_665 ?
Zn4 N27 2.027(3) 6_566 ?
O2 C30 1.293(5) . ?
O3 C30 1.242(5) . ?
O4 C43 1.286(5) . ?
O5 C43 1.229(5) . ?
O6 C50 1.277(5) . ?
O7 C50 1.234(6) . ?
O8 C63 1.296(5) . ?
O9 C63 1.237(5) . ?
N17 C18 1.347(5) . ?
N17 C15 1.383(5) . ?
N19 C18 1.326(6) . ?
N19 C14 1.380(5) . ?
N13 C12 1.345(6) . ?
N13 C14 1.365(6) . ?
N11 C12 1.321(6) . ?
N11 C16 1.371(6) . ?
N16 C16 1.317(6) . ?
N16 C161 1.463(6) . ?
N16 H5 0.8600 . ?
N29 C28 1.364(5) . ?
N29 C24 1.371(5) . ?
N27 C28 1.330(5) . ?
N27 C25 1.390(5) . ?
N23 C22 1.336(5) . ?
N23 C24 1.356(5) . ?
N21 C22 1.318(6) . ?
N21 C26 1.349(5) . ?
N26 C26 1.338(5) . ?
N26 C261 1.463(5) . ?
N26 H10 0.8600 . ?
C18 H1 0.9300 . ?
C14 C15 1.387(6) . ?
C12 H3 0.9300 . ?
C16 C15 1.428(6) . ?
C161 C162 1.495(7) . ?
C161 H6A 0.9700 . ?
C161 H6B 0.9700 . ?
C162 C163 1.575(9) . ?
C162 H7A 0.9700 . ?
C162 H7B 0.9700 . ?
C163 C164 1.478(11) . ?
C163 H8A 0.9700 . ?
C163 H8B 0.9700 . ?
C164 H9A 0.9600 . ?
C164 H9B 0.9600 . ?
C164 H9C 0.9600 . ?
C30 C31 1.480(6) . ?
C31 C36 1.355(11) . ?
C31 C32 1.389(16) . ?
C31 C32' 1.396(13) . ?
C31 C36' 1.418(11) . ?
C32 C33 1.365(18) . ?
C32 H12 0.9300 . ?
C33 C34 1.426(12) . ?
C33 H13 0.9300 . ?
C32' C33' 1.355(17) . ?
C32' H12' 0.9300 . ?
C33' C34 1.396(12) . ?
C33' H13' 0.9300 . ?
C34 C35' 1.371(11) . ?
C34 C35 1.382(11) . ?
C34 C37 1.479(6) . ?
C35 C36 1.407(14) . ?
C35 H15 0.9300 . ?
C36 H16 0.9300 . ?
C35' C36' 1.381(13) . ?
C35' H15' 0.9300 . ?
C36' H16' 0.9300 . ?
C37 C42 1.363(11) . ?
C37 C38 1.386(9) . ?
C37 C38' 1.404(11) . ?
C37 C42' 1.449(10) . ?
C38 C39 1.382(12) . ?
C38 H18 0.9300 . ?
C39 C40 1.435(10) . ?
C39 H19 0.9300 . ?
C38' C39' 1.390(13) . ?
C38' H18' 0.9300 . ?
C39' C40 1.349(11) . ?
C39' H19' 0.9300 . ?
C40 C41 1.395(10) . ?
C40 C41' 1.403(10) . ?
C40 C43 1.487(6) . ?
C41 C42 1.380(13) . ?
C41 H21 0.9300 . ?
C42 H22 0.9300 . ?
C41' C42' 1.365(12) . ?
C41' H21' 0.9300 . ?
C42' H22' 0.9300 . ?
C28 H24 0.9300 . ?
C25 C24 1.381(6) . ?
C25 C26 1.421(5) . ?
C22 H27 0.9300 . ?
C261 C262 1.506(7) . ?
C261 H29A 0.9700 . ?
C261 H29B 0.9700 . ?
C262 C263 1.552(8) . ?
C262 H30A 0.9700 . ?
C262 H30B 0.9700 . ?
C263 C264 1.482(11) . ?
C263 H31A 0.9700 . ?
C263 H31B 0.9700 . ?
C264 H32A 0.9600 . ?
C264 H32B 0.9600 . ?
C264 H32C 0.9600 . ?
C50 C51 1.508(6) . ?
C51 C52 1.382(6) . ?
C51 C56 1.399(6) . ?
C56 C55 1.388(6) . ?
C56 H35 0.9300 . ?
C55 C54 1.402(6) . ?
C55 H36 0.9300 . ?
C54 C53 1.403(6) . ?
C54 C57 1.473(5) . ?
C53 C52 1.382(6) . ?
C53 H38 0.9300 . ?
C52 H39 0.9300 . ?
C57 C62 1.396(6) . ?
C57 C58 1.398(6) . ?
C62 C61 1.378(6) . ?
C62 H41 0.9300 . ?
C61 C60 1.402(6) . ?
C61 H42 0.9300 . ?
C60 C59 1.374(6) . ?
C60 C63 1.501(5) . ?
C59 C58 1.373(6) . ?
C59 H44 0.9300 . ?
C58 H45 0.9300 . ?
O1A C1A 1.21(2) . ?
C1A N1A 1.45(2) . ?
C1A H1A 0.9300 . ?
N1A C3A 1.457(9) . ?
N1A C2A 1.498(9) . ?
C2A H2A1 0.9600 . ?
C2A H2A2 0.9600 . ?
C2A H2A3 0.9600 . ?
C3A H3A1 0.9600 . ?
C3A H3A2 0.9600 . ?
C3A H3A3 0.9600 . ?
N1A' C3A' 1.457(9) . ?
N1A' C2A' 1.498(9) . ?
N1A' H1A1 0.8900 . ?
N1A' H1A2 0.8900 . ?
C2A' H2A4 0.9600 . ?
C2A' H2A5 0.9600 . ?
C2A' H2A6 0.9600 . ?
C3A' H3A4 0.9600 . ?
C3A' H3A5 0.9600 . ?
C3A' H3A6 0.9600 . ?
O1B C1B 1.308(17) . ?
C1B N1B 1.461(15) . ?
C1B H1B 0.9300 . ?
N1B C3B 1.466(11) . ?
N1B C2B 1.496(9) . ?
C2B H2B1 0.9600 . ?
C2B H2B2 0.9600 . ?
C2B H2B3 0.9600 . ?
C2B H2B4 0.9600 . ?
C2B H2B5 0.9600 . ?
C2B H2B6 0.9600 . ?
C3B H3B1 0.9600 . ?
C3B H3B2 0.9600 . ?
C3B H3B3 0.9600 . ?
C3B H3B4 0.9600 . ?
C3B H3B5 0.9600 . ?
C3B H3B6 0.9600 . ?
O1C C1C 1.22(3) . ?
C1C N1C 1.47(2) . ?
C1C H1C 0.9300 . ?
N1C C3C 1.495(10) . ?
N1C C2C 1.507(11) . ?
C2C H2C1 0.9600 . ?
C2C H2C2 0.9600 . ?
C2C H2C3 0.9600 . ?
C3C H3C1 0.9600 . ?
C3C H3C2 0.9600 . ?
C3C H3C3 0.9600 . ?
N1C' C3C' 1.495(10) . ?
N1C' C2C' 1.507(11) . ?
N1C' H1C1 0.8900 . ?
N1C' H1C2 0.8900 . ?
C2C' H2C4 0.9600 . ?
C2C' H2C5 0.9600 . ?
C2C' H2C6 0.9600 . ?
C3C' H3C4 0.9600 . ?
C3C' H3C5 0.9600 . ?
C3C' H3C6 0.9600 . ?

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
O2 Zn1 O2 135.56(18) 2_655 . ?
O2 Zn1 N17 103.75(13) 2_655 2_655 ?
O2 Zn1 N17 105.08(13) . 2_655 ?
O2 Zn1 N17 105.08(13) 2_655 . ?
O2 Zn1 N17 103.75(13) . . ?
N17 Zn1 N17 97.7(2) 2_655 . ?
O4 Zn2 O1 107.84(13) . . ?
O4 Zn2 N19 119.24(15) . 5_666 ?
O1 Zn2 N19 102.19(11) . 5_666 ?
O4 Zn2 N13 112.82(15) . 8_666 ?
O1 Zn2 N13 105.49(12) . 8_666 ?
N19 Zn2 N13 107.91(16) 5_666 8_666 ?
O4 Zn2 Zn2 146.78(9) . 4_566 ?
O1 Zn2 Zn2 38.98(9) . 4_566 ?
N19 Zn2 Zn2 79.42(10) 5_666 4_566 ?
N13 Zn2 Zn2 83.05(10) 8_666 4_566 ?
O6 Zn3 O1 114.24(14) . . ?
O6 Zn3 N29 124.05(14) . 4_566 ?
O1 Zn3 N29 103.58(11) . 4_566 ?
O6 Zn3 N23 102.99(14) . . ?
O1 Zn3 N23 105.12(11) . . ?
N29 Zn3 N23 105.14(14) 4_566 . ?
O6 Zn3 Zn3 151.87(10) . 4_566 ?
O1 Zn3 Zn3 38.89(9) . 4_566 ?
N29 Zn3 Zn3 79.39(10) 4_566 4_566 ?
N23 Zn3 Zn3 82.72(10) . 4_566 ?
O8 Zn4 O8 136.71(18) 3 . ?
O8 Zn4 N27 107.06(13) 3 8_665 ?
O8 Zn4 N27 100.74(13) . 8_665 ?
O8 Zn4 N27 100.74(13) 3 6_566 ?
O8 Zn4 N27 107.06(13) . 6_566 ?
N27 Zn4 N27 98.86(19) 8_665 6_566 ?
C30 O2 Zn1 109.7(3) . . ?
C43 O4 Zn2 110.8(3) . . ?
Zn3 O1 Zn3 102.22(18) . 4_566 ?
Zn3 O1 Zn2 113.56(2) . . ?
Zn3 O1 Zn2 112.96(2) 4_566 . ?
Zn3 O1 Zn2 112.96(2) . 4_566 ?
Zn3 O1 Zn2 113.56(2) 4_566 4_566 ?
Zn2 O1 Zn2 102.05(18) . 4_566 ?
C50 O6 Zn3 119.4(3) . . ?
C63 O8 Zn4 120.0(3) . . ?
C18 N17 C15 103.0(4) . . ?
C18 N17 Zn1 116.2(3) . . ?
C15 N17 Zn1 135.7(3) . . ?
C18 N19 C14 103.5(4) . . ?
C18 N19 Zn2 127.9(3) . 5_666 ?
C14 N19 Zn2 128.5(3) . 5_666 ?
C12 N13 C14 112.1(4) . . ?
C12 N13 Zn2 125.0(3) . 8_655 ?
C14 N13 Zn2 122.7(3) . 8_655 ?
C12 N11 C16 119.1(4) . . ?
C16 N16 C161 124.1(4) . . ?
C16 N16 H5 117.9 . . ?
C161 N16 H5 117.9 . . ?
C28 N29 C24 103.3(3) . . ?
C28 N29 Zn3 127.8(3) . 4_566 ?
C24 N29 Zn3 128.9(3) . 4_566 ?
C28 N27 C25 103.8(3) . . ?
C28 N27 Zn4 116.4(3) . 6_656 ?
C25 N27 Zn4 135.3(3) . 6_656 ?
C22 N23 C24 112.2(4) . . ?
C22 N23 Zn3 125.3(3) . . ?
C24 N23 Zn3 122.4(3) . . ?
C22 N21 C26 118.3(4) . . ?
C26 N26 C261 123.2(4) . . ?
C26 N26 H10 118.4 . . ?
C261 N26 H10 118.4 . . ?
N19 C18 N17 116.2(4) . . ?
N19 C18 H1 121.9 . . ?
N17 C18 H1 121.9 . . ?
N13 C14 N19 126.4(4) . . ?
N13 C14 C15 124.9(4) . . ?
N19 C14 C15 108.7(4) . . ?
N11 C12 N13 128.9(5) . . ?
N11 C12 H3 115.6 . . ?
N13 C12 H3 115.6 . . ?
N16 C16 N11 118.8(4) . . ?
N16 C16 C15 124.0(4) . . ?
N11 C16 C15 117.2(4) . . ?
N17 C15 C14 108.5(4) . . ?
N17 C15 C16 133.8(4) . . ?
C14 C15 C16 117.7(4) . . ?
N16 C161 C162 112.8(4) . . ?
N16 C161 H6A 109.0 . . ?
C162 C161 H6A 109.0 . . ?
N16 C161 H6B 109.0 . . ?
C162 C161 H6B 109.0 . . ?
H6A C161 H6B 107.8 . . ?
C161 C162 C163 113.0(5) . . ?
C161 C162 H7A 109.0 . . ?
C163 C162 H7A 109.0 . . ?
C161 C162 H7B 109.0 . . ?
C163 C162 H7B 109.0 . . ?
H7A C162 H7B 107.8 . . ?
C164 C163 C162 110.4(7) . . ?
C164 C163 H8A 109.6 . . ?
C162 C163 H8A 109.6 . . ?
C164 C163 H8B 109.6 . . ?
C162 C163 H8B 109.6 . . ?
H8A C163 H8B 108.1 . . ?
C163 C164 H9A 109.5 . . ?
C163 C164 H9B 109.5 . . ?
H9A C164 H9B 109.5 . . ?
C163 C164 H9C 109.5 . . ?
H9A C164 H9C 109.5 . . ?
H9B C164 H9C 109.5 . . ?
O3 C30 O2 122.2(4) . . ?
O3 C30 C31 122.3(4) . . ?
O2 C30 C31 115.5(4) . . ?
C36 C31 C32 119.1(8) . . ?
C32' C31 C36' 115.6(7) . . ?
C36 C31 C30 120.5(6) . . ?
C32 C31 C30 120.5(7) . . ?
C32' C31 C30 122.7(6) . . ?
C36' C31 C30 121.7(5) . . ?
C33 C32 C31 120.4(11) . . ?
C33 C32 H12 119.8 . . ?
C31 C32 H12 119.8 . . ?
C32 C33 C34 121.2(10) . . ?
C32 C33 H13 119.4 . . ?
C34 C33 H13 119.4 . . ?
C33' C32' C31 123.6(11) . . ?
C33' C32' H12' 118.2 . . ?
C31 C32' H12' 118.2 . . ?
C32' C33' C34 118.8(10) . . ?
C32' C33' H13' 120.6 . . ?
C34 C33' H13' 120.6 . . ?
C35' C34 C33' 119.9(7) . . ?
C35 C34 C33 117.6(7) . . ?
C35' C34 C37 119.8(5) . . ?
C35 C34 C37 120.8(6) . . ?
C33' C34 C37 120.3(6) . . ?
C33 C34 C37 121.6(6) . . ?
C34 C35 C36 119.6(9) . . ?
C34 C35 H15 120.2 . . ?
C36 C35 H15 120.2 . . ?
C31 C36 C35 121.8(9) . . ?
C31 C36 H16 119.1 . . ?
C35 C36 H16 119.1 . . ?
C34 C35' C36' 120.5(9) . . ?
C34 C35' H15' 119.8 . . ?
C36' C35' H15' 119.8 . . ?
C35' C36' C31 120.9(9) . . ?
C35' C36' H16' 119.5 . . ?
C31 C36' H16' 119.5 . . ?
C42 C37 C38 121.1(6) . . ?
C38' C37 C42' 115.9(6) . . ?
C42 C37 C34 120.4(6) . . ?
C38 C37 C34 118.5(5) . . ?
C38' C37 C34 122.5(5) . . ?
C42' C37 C34 121.6(5) . . ?
C37 C38 C39 119.7(8) . . ?
C37 C38 H18 120.1 . . ?
C39 C38 H18 120.1 . . ?
C38 C39 C40 120.6(8) . . ?
C38 C39 H19 119.7 . . ?
C40 C39 H19 119.7 . . ?
C39' C38' C37 122.7(9) . . ?
C39' C38' H18' 118.7 . . ?
C37 C38' H18' 118.7 . . ?
C40 C39' C38' 118.9(8) . . ?
C40 C39' H19' 120.6 . . ?
C38' C39' H19' 120.6 . . ?
C39' C40 C41' 121.6(6) . . ?
C41 C40 C39 116.5(6) . . ?
C39' C40 C43 119.7(5) . . ?
C41 C40 C43 122.3(5) . . ?
C41' C40 C43 118.5(5) . . ?
C39 C40 C43 121.2(5) . . ?
C42 C41 C40 122.3(9) . . ?
C42 C41 H21 118.9 . . ?
C40 C41 H21 118.9 . . ?
C37 C42 C41 119.7(9) . . ?
C37 C42 H22 120.1 . . ?
C41 C42 H22 120.1 . . ?
C42' C41' C40 119.7(8) . . ?
C42' C41' H21' 120.1 . . ?
C40 C41' H21' 120.1 . . ?
C41' C42' C37 120.6(8) . . ?
C41' C42' H22' 119.7 . . ?
C37 C42' H22' 119.7 . . ?
O5 C43 O4 123.9(4) . . ?
O5 C43 C40 120.7(4) . . ?
O4 C43 C40 115.4(4) . . ?
N27 C28 N29 115.1(4) . . ?
N27 C28 H24 122.4 . . ?
N29 C28 H24 122.4 . . ?
C24 C25 N27 108.4(3) . . ?
C24 C25 C26 117.8(4) . . ?
N27 C25 C26 133.7(4) . . ?
N26 C26 N21 119.3(4) . . ?
N26 C26 C25 122.8(4) . . ?
N21 C26 C25 117.9(4) . . ?
N21 C22 N23 129.4(4) . . ?
N21 C22 H27 115.3 . . ?
N23 C22 H27 115.3 . . ?
N23 C24 N29 126.4(4) . . ?
N23 C24 C25 124.3(4) . . ?
N29 C24 C25 109.3(4) . . ?
N26 C261 C262 113.5(4) . . ?
N26 C261 H29A 108.9 . . ?
C262 C261 H29A 108.9 . . ?
N26 C261 H29B 108.9 . . ?
C262 C261 H29B 108.9 . . ?
H29A C261 H29B 107.7 . . ?
C261 C262 C263 111.4(5) . . ?
C261 C262 H30A 109.3 . . ?
C263 C262 H30A 109.3 . . ?
C261 C262 H30B 109.3 . . ?
C263 C262 H30B 109.3 . . ?
H30A C262 H30B 108.0 . . ?
C264 C263 C262 113.5(7) . . ?
C264 C263 H31A 108.9 . . ?
C262 C263 H31A 108.9 . . ?
C264 C263 H31B 108.9 . . ?
C262 C263 H31B 108.9 . . ?
H31A C263 H31B 107.7 . . ?
C263 C264 H32A 109.5 . . ?
C263 C264 H32B 109.5 . . ?
H32A C264 H32B 109.5 . . ?
C263 C264 H32C 109.5 . . ?
H32A C264 H32C 109.5 . . ?
H32B C264 H32C 109.5 . . ?
O7 C50 O6 125.0(4) . . ?
O7 C50 C51 118.6(4) . . ?
O6 C50 C51 116.4(4) . . ?
C52 C51 C56 118.8(4) . . ?
C52 C51 C50 121.2(4) . . ?
C56 C51 C50 119.9(4) . . ?
C55 C56 C51 120.8(4) . . ?
C55 C56 H35 119.6 . . ?
C51 C56 H35 119.6 . . ?
C56 C55 C54 120.0(4) . . ?
C56 C55 H36 120.0 . . ?
C54 C55 H36 120.0 . . ?
C53 C54 C55 118.7(4) . . ?
C53 C54 C57 120.9(4) . . ?
C55 C54 C57 120.4(4) . . ?
C52 C53 C54 120.5(4) . . ?
C52 C53 H38 119.8 . . ?
C54 C53 H38 119.8 . . ?
C51 C52 C53 121.0(4) . . ?
C51 C52 H39 119.5 . . ?
C53 C52 H39 119.5 . . ?
C62 C57 C58 117.4(4) . . ?
C62 C57 C54 120.2(4) . . ?
C58 C57 C54 122.3(4) . . ?
C61 C62 C57 121.4(4) . . ?
C61 C62 H41 119.3 . . ?
C57 C62 H41 119.3 . . ?
C62 C61 C60 120.1(4) . . ?
C62 C61 H42 120.0 . . ?
C60 C61 H42 120.0 . . ?
C59 C60 C61 118.7(4) . . ?
C59 C60 C63 121.5(4) . . ?
C61 C60 C63 119.8(4) . . ?
C60 C59 C58 121.2(4) . . ?
C60 C59 H44 119.4 . . ?
C58 C59 H44 119.4 . . ?
C59 C58 C57 121.1(4) . . ?
C59 C58 H45 119.4 . . ?
C57 C58 H45 119.4 . . ?
O9 C63 O8 123.9(4) . . ?
O9 C63 C60 120.9(4) . . ?
O8 C63 C60 115.2(4) . . ?
O1A C1A N1A 103.6(18) . . ?
O1A C1A H1A 128.2 . . ?
N1A C1A H1A 128.2 . . ?
C1A N1A C3A 125.1(12) . . ?
C1A N1A C2A 123.4(11) . . ?
C3A N1A C2A 109.2(9) . . ?
N1A C2A H2A1 109.5 . . ?
N1A C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
N1A C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
N1A C3A H3A1 109.5 . . ?
N1A C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
N1A C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
C3A' N1A' C2A' 109.2(9) . . ?
C3A' N1A' H1A1 109.8 . . ?
C2A' N1A' H1A1 109.8 . . ?
C3A' N1A' H1A2 109.8 . . ?
C2A' N1A' H1A2 109.8 . . ?
H1A1 N1A' H1A2 108.3 . . ?
N1A' C2A' H2A4 109.5 . . ?
N1A' C2A' H2A5 109.5 . . ?
H2A4 C2A' H2A5 109.5 . . ?
N1A' C2A' H2A6 109.5 . . ?
H2A4 C2A' H2A6 109.5 . . ?
H2A5 C2A' H2A6 109.5 . . ?
N1A' C3A' H3A4 109.5 . . ?
N1A' C3A' H3A5 109.5 . . ?
H3A4 C3A' H3A5 109.5 . . ?
N1A' C3A' H3A6 109.5 . . ?
H3A4 C3A' H3A6 109.5 . . ?
H3A5 C3A' H3A6 109.5 . . ?
O1B C1B N1B 96.0(13) . . ?
O1B C1B H1B 132.0 . . ?
N1B C1B H1B 132.0 . . ?
C1B N1B C3B 147.4(12) . . ?
C1B N1B C2B 108.9(11) . . ?
C3B N1B C2B 100.7(11) . . ?
N1B C2B H2B1 109.5 . . ?
N1B C2B H2B2 109.5 . . ?
H2B1 C2B H2B2 109.5 . . ?
N1B C2B H2B3 109.5 . . ?
H2B1 C2B H2B3 109.5 . . ?
H2B2 C2B H2B3 109.5 . . ?
N1B C2B H2B4 109.5 . . ?
H2B1 C2B H2B4 141.1 . . ?
H2B2 C2B H2B4 56.3 . . ?
H2B3 C2B H2B4 56.3 . . ?
N1B C2B H2B5 109.5 . . ?
H2B1 C2B H2B5 56.3 . . ?
H2B2 C2B H2B5 141.1 . . ?
H2B3 C2B H2B5 56.3 . . ?
H2B4 C2B H2B5 109.5 . . ?
N1B C2B H2B6 109.5 . . ?
H2B1 C2B H2B6 56.3 . . ?
H2B2 C2B H2B6 56.3 . . ?
H2B3 C2B H2B6 141.1 . . ?
H2B4 C2B H2B6 109.5 . . ?
H2B5 C2B H2B6 109.5 . . ?
N1B C3B H3B1 109.5 . . ?
N1B C3B H3B2 109.5 . . ?
H3B1 C3B H3B2 109.5 . . ?
N1B C3B H3B3 109.5 . . ?
H3B1 C3B H3B3 109.5 . . ?
H3B2 C3B H3B3 109.5 . . ?
N1B C3B H3B4 109.5 . . ?
H3B1 C3B H3B4 141.1 . . ?
H3B2 C3B H3B4 56.3 . . ?
H3B3 C3B H3B4 56.3 . . ?
N1B C3B H3B5 109.5 . . ?
H3B1 C3B H3B5 56.3 . . ?
H3B2 C3B H3B5 141.1 . . ?
H3B3 C3B H3B5 56.3 . . ?
H3B4 C3B H3B5 109.5 . . ?
N1B C3B H3B6 109.5 . . ?
H3B1 C3B H3B6 56.3 . . ?
H3B2 C3B H3B6 56.3 . . ?
H3B3 C3B H3B6 141.1 . . ?
H3B4 C3B H3B6 109.5 . . ?
H3B5 C3B H3B6 109.5 . . ?
O1C C1C N1C 116(2) . . ?
O1C C1C H1C 122.1 . . ?
N1C C1C H1C 122.1 . . ?
C1C N1C C3C 129.7(16) . . ?
C1C N1C C2C 115.7(16) . . ?
C3C N1C C2C 114.6(14) . . ?
N1C C2C H2C1 109.5 . . ?
N1C C2C H2C2 109.5 . . ?
H2C1 C2C H2C2 109.5 . . ?
N1C C2C H2C3 109.5 . . ?
H2C1 C2C H2C3 109.5 . . ?
H2C2 C2C H2C3 109.5 . . ?
N1C C3C H3C1 109.5 . . ?
N1C C3C H3C2 109.5 . . ?
H3C1 C3C H3C2 109.5 . . ?
N1C C3C H3C3 109.5 . . ?
H3C1 C3C H3C3 109.5 . . ?
H3C2 C3C H3C3 109.5 . . ?
C3C' N1C' C2C' 114.6(14) . . ?
C3C' N1C' H1C1 108.6 . . ?
C2C' N1C' H1C1 108.6 . . ?
C3C' N1C' H1C2 108.6 . . ?
C2C' N1C' H1C2 108.6 . . ?
H1C1 N1C' H1C2 107.6 . . ?
N1C' C2C' H2C4 109.5 . . ?
N1C' C2C' H2C5 109.5 . . ?
H2C4 C2C' H2C5 109.5 . . ?
N1C' C2C' H2C6 109.5 . . ?
H2C4 C2C' H2C6 109.5 . . ?
H2C5 C2C' H2C6 109.5 . . ?
N1C' C3C' H3C4 109.5 . . ?
N1C' C3C' H3C5 109.5 . . ?
H3C4 C3C' H3C5 109.5 . . ?
N1C' C3C' H3C6 109.5 . . ?
H3C4 C3C' H3C6 109.5 . . ?
H3C5 C3C' H3C6 109.5 . . ?

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
C14 N19 C18 N17 -0.9(5) . . . . ?
Zn2 N19 C18 N17 -177.8(3) 5_666 . . . ?
C15 N17 C18 N19 0.9(5) . . . . ?
Zn1 N17 C18 N19 159.8(3) . . . . ?
C12 N13 C14 N19 176.4(5) . . . . ?
Zn2 N13 C14 N19 0.9(6) 8_655 . . . ?
C12 N13 C14 C15 -2.3(7) . . . . ?
Zn2 N13 C14 C15 -177.8(3) 8_655 . . . ?
C18 N19 C14 N13 -178.4(4) . . . . ?
Zn2 N19 C14 N13 -1.6(7) 5_666 . . . ?
C18 N19 C14 C15 0.4(5) . . . . ?
Zn2 N19 C14 C15 177.3(3) 5_666 . . . ?
C16 N11 C12 N13 -2.3(9) . . . . ?
C14 N13 C12 N11 3.8(8) . . . . ?
Zn2 N13 C12 N11 179.2(4) 8_655 . . . ?
C161 N16 C16 N11 1.9(7) . . . . ?
C161 N16 C16 C15 -178.1(4) . . . . ?
C12 N11 C16 N16 179.0(5) . . . . ?
C12 N11 C16 C15 -1.0(7) . . . . ?
C18 N17 C15 C14 -0.6(5) . . . . ?
Zn1 N17 C15 C14 -153.0(4) . . . . ?
C18 N17 C15 C16 178.7(5) . . . . ?
Zn1 N17 C15 C16 26.3(8) . . . . ?
N13 C14 C15 N17 179.0(4) . . . . ?
N19 C14 C15 N17 0.1(5) . . . . ?
N13 C14 C15 C16 -0.4(7) . . . . ?
N19 C14 C15 C16 -179.3(4) . . . . ?
N16 C16 C15 N17 3.0(8) . . . . ?
N11 C16 C15 N17 -177.1(5) . . . . ?
N16 C16 C15 C14 -177.9(4) . . . . ?
N11 C16 C15 C14 2.1(7) . . . . ?
C16 N16 C161 C162 -83.8(6) . . . . ?
N16 C161 C162 C163 174.7(5) . . . . ?
C161 C162 C163 C164 72.9(8) . . . . ?
Zn1 O2 C30 O3 2.0(5) . . . . ?
Zn1 O2 C30 C31 -176.7(3) . . . . ?
O3 C30 C31 C36 -146.0(7) . . . . ?
O2 C30 C31 C36 32.7(8) . . . . ?
O3 C30 C31 C32 34.7(8) . . . . ?
O2 C30 C31 C32 -146.6(6) . . . . ?
O3 C30 C31 C32' 0.0(10) . . . . ?
O2 C30 C31 C32' 178.7(8) . . . . ?
O3 C30 C31 C36' 175.9(6) . . . . ?
O2 C30 C31 C36' -5.4(8) . . . . ?
C36 C31 C32 C33 2.8(14) . . . . ?
C30 C31 C32 C33 -177.9(8) . . . . ?
C31 C32 C33 C34 -2.8(16) . . . . ?
C36' C31 C32' C33' 9.4(18) . . . . ?
C30 C31 C32' C33' -174.4(11) . . . . ?
C31 C32' C33' C34 -9(2) . . . . ?
C32' C33' C34 C35' 5.0(17) . . . . ?
C32' C33' C34 C37 -175.5(10) . . . . ?
C32 C33 C34 C35 4.7(13) . . . . ?
C32 C33 C34 C37 -178.5(8) . . . . ?
C33 C34 C35 C36 -6.4(13) . . . . ?
C37 C34 C35 C36 176.7(8) . . . . ?
C32 C31 C36 C35 -4.6(14) . . . . ?
C30 C31 C36 C35 176.0(8) . . . . ?
C34 C35 C36 C31 6.6(16) . . . . ?
C33' C34 C35' C36' -2.0(14) . . . . ?
C37 C34 C35' C36' 178.5(7) . . . . ?
C34 C35' C36' C31 2.7(14) . . . . ?
C32' C31 C36' C35' -6.0(14) . . . . ?
C30 C31 C36' C35' 177.8(7) . . . . ?
C35 C34 C37 C42 50.4(10) . . . . ?
C33 C34 C37 C42 -126.3(9) . . . . ?
C35 C34 C37 C38 -130.3(8) . . . . ?
C33 C34 C37 C38 53.0(9) . . . . ?
C35' C34 C37 C38' -37.0(9) . . . . ?
C33' C34 C37 C38' 143.5(9) . . . . ?
C35' C34 C37 C42' 139.9(8) . . . . ?
C33' C34 C37 C42' -39.6(10) . . . . ?
C42 C37 C38 C39 -1.7(14) . . . . ?
C34 C37 C38 C39 179.0(8) . . . . ?
C37 C38 C39 C40 2.2(15) . . . . ?
C42' C37 C38' C39' 5.3(14) . . . . ?
C34 C37 C38' C39' -177.7(8) . . . . ?
C37 C38' C39' C40 -3.2(16) . . . . ?
C38' C39' C40 C41' -3.8(14) . . . . ?
C38' C39' C40 C43 -179.3(8) . . . . ?
C38 C39 C40 C41 -1.9(13) . . . . ?
C38 C39 C40 C43 177.6(8) . . . . ?
C39 C40 C41 C42 1.2(14) . . . . ?
C43 C40 C41 C42 -178.3(9) . . . . ?
C38 C37 C42 C41 0.9(16) . . . . ?
C34 C37 C42 C41 -179.8(9) . . . . ?
C40 C41 C42 C37 -0.7(18) . . . . ?
C39' C40 C41' C42' 8.5(14) . . . . ?
C43 C40 C41' C42' -176.0(8) . . . . ?
C40 C41' C42' C37 -6.1(16) . . . . ?
C38' C37 C42' C41' -0.5(13) . . . . ?
C34 C37 C42' C41' -177.6(8) . . . . ?
Zn2 O4 C43 O5 2.0(6) . . . . ?
Zn2 O4 C43 C40 -176.9(3) . . . . ?
C39' C40 C43 O5 153.0(7) . . . . ?
C41 C40 C43 O5 23.3(9) . . . . ?
C41' C40 C43 O5 -22.7(8) . . . . ?
C39 C40 C43 O5 -156.1(7) . . . . ?
C39' C40 C43 O4 -28.0(8) . . . . ?
C41 C40 C43 O4 -157.7(7) . . . . ?
C41' C40 C43 O4 156.3(6) . . . . ?
C39 C40 C43 O4 22.9(8) . . . . ?
C25 N27 C28 N29 0.7(5) . . . . ?
Zn4 N27 C28 N29 160.6(3) 6_656 . . . ?
C24 N29 C28 N27 0.0(5) . . . . ?
Zn3 N29 C28 N27 -179.5(3) 4_566 . . . ?
C28 N27 C25 C24 -1.1(4) . . . . ?
Zn4 N27 C25 C24 -155.2(3) 6_656 . . . ?
C28 N27 C25 C26 -176.8(5) . . . . ?
Zn4 N27 C25 C26 29.2(7) 6_656 . . . ?
C261 N26 C26 N21 1.1(6) . . . . ?
C261 N26 C26 C25 -179.4(4) . . . . ?
C22 N21 C26 N26 179.4(4) . . . . ?
C22 N21 C26 C25 -0.2(6) . . . . ?
C24 C25 C26 N26 -178.6(4) . . . . ?
N27 C25 C26 N26 -3.3(7) . . . . ?
C24 C25 C26 N21 0.9(6) . . . . ?
N27 C25 C26 N21 176.3(4) . . . . ?
C26 N21 C22 N23 0.1(7) . . . . ?
C24 N23 C22 N21 -0.8(7) . . . . ?
Zn3 N23 C22 N21 175.9(4) . . . . ?
C22 N23 C24 N29 -177.6(4) . . . . ?
Zn3 N23 C24 N29 5.5(6) . . . . ?
C22 N23 C24 C25 1.6(6) . . . . ?
Zn3 N23 C24 C25 -175.2(3) . . . . ?
C28 N29 C24 N23 178.7(4) . . . . ?
Zn3 N29 C24 N23 -1.9(6) 4_566 . . . ?
C28 N29 C24 C25 -0.7(4) . . . . ?
Zn3 N29 C24 C25 178.7(3) 4_566 . . . ?
N27 C25 C24 N23 -178.2(4) . . . . ?
C26 C25 C24 N23 -1.8(6) . . . . ?
N27 C25 C24 N29 1.2(5) . . . . ?
C26 C25 C24 N29 177.6(3) . . . . ?
C26 N26 C261 C262 80.7(6) . . . . ?
N26 C261 C262 C263 178.9(5) . . . . ?
C261 C262 C263 C264 170.9(7) . . . . ?
Zn3 O6 C50 O7 7.0(7) . . . . ?
Zn3 O6 C50 C51 -171.5(3) . . . . ?
O7 C50 C51 C52 -178.2(5) . . . . ?
O6 C50 C51 C52 0.4(7) . . . . ?
O7 C50 C51 C56 0.0(8) . . . . ?
O6 C50 C51 C56 178.6(4) . . . . ?
C52 C51 C56 C55 -4.0(7) . . . . ?
C50 C51 C56 C55 177.8(5) . . . . ?
C51 C56 C55 C54 1.0(8) . . . . ?
C56 C55 C54 C53 2.7(7) . . . . ?
C56 C55 C54 C57 -177.9(4) . . . . ?
C55 C54 C53 C52 -3.4(7) . . . . ?
C57 C54 C53 C52 177.2(4) . . . . ?
C56 C51 C52 C53 3.3(7) . . . . ?
C50 C51 C52 C53 -178.5(4) . . . . ?
C54 C53 C52 C51 0.4(7) . . . . ?
C53 C54 C57 C62 -149.7(5) . . . . ?
C55 C54 C57 C62 30.9(7) . . . . ?
C53 C54 C57 C58 28.8(7) . . . . ?
C55 C54 C57 C58 -150.6(5) . . . . ?
C58 C57 C62 C61 -0.7(7) . . . . ?
C54 C57 C62 C61 177.9(5) . . . . ?
C57 C62 C61 C60 0.4(8) . . . . ?
C62 C61 C60 C59 -0.1(7) . . . . ?
C62 C61 C60 C63 -179.4(4) . . . . ?
C61 C60 C59 C58 0.2(7) . . . . ?
C63 C60 C59 C58 179.5(5) . . . . ?
C60 C59 C58 C57 -0.6(8) . . . . ?
C62 C57 C58 C59 0.8(7) . . . . ?
C54 C57 C58 C59 -177.7(5) . . . . ?
Zn4 O8 C63 O9 -2.1(6) . . . . ?
Zn4 O8 C63 C60 178.7(3) . . . . ?
C59 C60 C63 O9 -6.2(7) . . . . ?
C61 C60 C63 O9 173.1(4) . . . . ?
C59 C60 C63 O8 173.1(4) . . . . ?
C61 C60 C63 O8 -7.7(6) . . . . ?
O1A C1A N1A C3A -15(2) . . . . ?
O1A C1A N1A C2A -176.3(12) . . . . ?
O1B C1B N1B C3B 33(3) . . . . ?
O1B C1B N1B C2B -173.0(11) . . . . ?
O1C C1C N1C C3C -172.6(19) . . . . ?
O1C C1C N1C C2C 7(3) . . . . ?

_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.194
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.121

# start Validation Reply Form
_vrf_PLAT220_compound1           
;
PROBLEM: NonSolvent Resd 1  C   Ueq(max) / Ueq(min) Range        7.5 Ratio 
RESPONSE: This atom is located at the end of the butyl residue and it is 
relatively common to observe dynamic disorder at the last carbon of the alkyl
chain. In this compound there is a huge amount of disorder on the molecules and 
anions located in the voids of this porous structure so it was decided not to 
extend the disorder to this atom.
;
_vrf_PLAT306_compound1           
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O1W Check 
RESPONSE: Most of the molecules and anions located in the voids of this porous 
structure are disordered so there has been no attempt to locate the hydrogen atoms
;
_vrf_PLAT430_compound1           
;
PROBLEM: Short Inter D...A Contact  O3W      ..O3W      .       2.75 Ang.  
RESPONSE: These distances indicate the presence of hydrogen bonds between the water 
molecules as usual, but as no hydrogen atoms of the water molecules has been located
, because of the disorder, this alert emerges. 
;
# end Validation Reply Form





