# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_1_Zn-C3

_database_code_depnum_ccdc_archive 'CCDC 1037287'
_audit_update_record             
;
2015-02-22 deposited with the CCDC.
2015-03-09 downloaded from the CCDC.
;

_audit_block_code                nl_kr3
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H20 N3 O3 Zn 1+, Cl O4 1-, 3.5(H2 O)'
_chemical_formula_sum            'C16 H27 Cl N3 O10.50 Zn'
_chemical_formula_weight         530.23

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

loop_
_symmetry_equiv_pos_as_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                   9.0642(10)
_cell_length_b                   19.594(2)
_cell_length_c                   12.6956(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.058(6)
_cell_angle_gamma                90.00
_cell_volume                     2187.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    92(2)
_cell_measurement_reflns_used    9985
_cell_measurement_theta_min      2.4979
_cell_measurement_theta_max      30.3364

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1100
_exptl_absorpt_coefficient_mu    1.306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5974
_exptl_absorpt_correction_T_max  0.9258
_exptl_absorpt_process_details   
;
SADABS (Bruker, 2008)
;

_exptl_crystal_preparation       
;
Crystals were grown by slow diffusion of a methanolic solution of the 
carboxylic acid ligand into an aqueous Zn(II) perchlorate solution 
at room temperature.
;

_diffrn_crystal_treatment        
; 
Crystal was attached with Paratone N oil to a 0.3 mm CryoLoop supported 
in a copper mounting pin, then quenched in a cold nitrogen gas from a gas
stream from an Oxford Cryosystems Cryostream.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      92(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa X8 ApexII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            38578
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.95
_diffrn_reflns_theta_max         30.54
_reflns_number_total             6661
_reflns_number_gt                5578
_reflns_threshold_expression     >2sigma(I)
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997

_computing_data_collection       'APEX2 (Bruker, 2011)'
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2008)'
_computing_publication_material  'enCIFer (CCDC, 2014)'

_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.

The asymmetric unit contains one Zn coordination polymer monomer, a 
perchlorate anion and 3.5 lattice water molecules. The perchlorate anion is 
disordered and has been modelled over three orientations at the one site with 
the occupancies 0.55/0.23/0.22. A region adjacent to the perchlorate and aqua 
ligand and at an inversion centre, contains disordered solvent which was most 
effectively modelled as three and a half water molecules at four sites. 
The water was modelled at three positions at two sites, and two positions at 
the remaining two sites. The half occupancy water lies close to the inversion 
centre. The water oxygen occupancies were chosen based on potential H-bonded 
pathways involving the perchlorate orientations and also equalisation of 
Uiso values. 
The hydrogen atoms of the aqua ligand were located from the difference 
Fourier map and their coordinates were refined with O-H (0.84 Å) 
and H...H (1.33 Å) restraints, and Uiso(H) = 1.5Ueq(O). The hydrogen atoms 
of the two lattice water molecules could not be located from the difference 
Fourier map and have been omitted from the model. The perchlorate Cl-O bonds 
and angles were restrained to be equal using DFIX commands and EADP restraints 
ensured similar displacement parameters for perchlorate oxygens, and both 
chlorine atoms.

SIMU 0.04 0.08 0.9
EADP O11 O12 O13 O14
EADP O11' O12' O13' O14'
EADP O11" O12" O13" O14"
EADP CL1 CL1"
ISOR 0.005 0.01 O91 O91' O91" O92 O92' O93 O93' O94 O94' O94"
ISOR 0.005 0.01 CL1 CL1' CL1"
ISOR 0.005 0.01 O11 O12 O13 O14 O11' O12' O13' O14'
ISOR 0.005 0.01 O11" O12" O13" O14"
DFIX 0.84 0.001 O3 H31 O3 H32
DFIX 1.33 0.002 H31 H32
DFIX 1.43 CL1 O11 CL1 O12 CL1 O13 CL1 O14
DFIX 1.43 CL1' O11' CL1' O12' CL1' O13' CL1' O14'
DFIX 1.43 CL1" O11" CL1" O12" CL1" O13" CL1" O14"
DFIX 2.34 O11 O12 O11 O13 O11 O14 O12 O13 O12 O14 O13 O14
DFIX 2.34 O11' O12' O11' O13' O11' O14' O12' O13' O12' O14' O13' O14'
DFIX 2.34 O11" O12" O11" O13" O11" O14" O12" O13" O12" O14" O13" O14"
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0149P)²+11.2612P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6661
_refine_ls_number_parameters     379
_refine_ls_number_restraints     249
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0592
_refine_ls_wR_factor_ref         0.1449
_refine_ls_wR_factor_gt          0.1404
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_restrained_S_all      1.163
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.869
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.119

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.21960(4) 0.24011(2) 0.31580(3) 0.01517(10) Uani 1 1 d . . .
Cl1 Cl 0.6192(9) 0.0456(4) 0.2034(6) 0.0219(5) Uani 0.55 1 d PDU A -1
Cl1" Cl 0.618(2) 0.0415(10) 0.1978(15) 0.0219(5) Uani 0.23 1 d PDU B -3
Cl1' Cl 0.6975(6) 0.0397(2) 0.2142(4) 0.0239(9) Uani 0.22 1 d PDU C -2
O1 O -0.1917(3) 0.34812(13) -0.1185(2) 0.0210(5) Uani 1 1 d . . .
O2 O -0.0880(3) 0.27616(12) 0.0123(2) 0.0187(5) Uani 1 1 d . . .
O3 O 0.0980(3) 0.20487(13) 0.1709(2) 0.0206(5) Uani 1 1 d D . .
O11 O 0.4617(6) 0.0529(3) 0.1502(5) 0.0370(7) Uani 0.55 1 d PDU A -1
O11" O 0.4849(15) 0.0606(7) 0.2323(11) 0.0378(17) Uani 0.23 1 d PDU B -3
O11' O 0.5624(14) 0.0819(7) 0.1997(12) 0.0418(19) Uani 0.22 1 d PDU C -2
O12 O 0.6759(8) -0.0161(3) 0.1657(5) 0.0370(7) Uani 0.55 1 d PDU A -1
O12" O 0.5725(17) 0.0061(7) 0.0959(10) 0.0378(17) Uani 0.23 1 d PDU B -3
O12' O 0.667(2) -0.0115(7) 0.1317(11) 0.0418(19) Uani 0.22 1 d PDU C -2
O13 O 0.6352(7) 0.0413(3) 0.3179(5) 0.0370(7) Uani 0.55 1 d PDU A -1
O13" O 0.7081(16) -0.0040(7) 0.2771(11) 0.0378(17) Uani 0.23 1 d PDU B -3
O13' O 0.7274(19) 0.0110(7) 0.3199(9) 0.0418(19) Uani 0.22 1 d PDU C -2
O14 O 0.7013(13) 0.1040(5) 0.1798(10) 0.0370(7) Uani 0.55 1 d PDU A -1
O14" O 0.703(3) 0.1013(11) 0.183(2) 0.0378(17) Uani 0.23 1 d PDU B -3
O14' O 0.8223(15) 0.0817(7) 0.2025(12) 0.0418(19) Uani 0.22 1 d PDU C -2
N1 N 0.0340(3) 0.24286(17) 0.3891(2) 0.0202(6) Uani 1 1 d . . .
N2 N 0.4121(3) 0.27739(15) 0.2684(2) 0.0157(5) Uani 1 1 d . . .
N3 N 0.1864(3) 0.34936(15) 0.3263(2) 0.0149(5) Uani 1 1 d . . .
C11 C 0.1235(4) 0.3583(2) 0.4221(3) 0.0210(7) Uani 1 1 d . . .
H11A H 0.0786 0.4045 0.4210 0.025 Uiso 1 1 calc R . .
H11B H 0.2058 0.3540 0.4891 0.025 Uiso 1 1 calc R . .
C12 C 0.0035(4) 0.3053(2) 0.4219(3) 0.0193(7) Uani 1 1 d . . .
C13 C -0.1284(4) 0.3180(2) 0.4567(3) 0.0265(8) Uani 1 1 d . . .
H13 H -0.1493 0.3623 0.4796 0.032 Uiso 1 1 calc R . .
C14 C -0.2286(4) 0.2645(3) 0.4570(3) 0.0334(10) Uani 1 1 d . . .
H14 H -0.3200 0.2720 0.4793 0.040 Uiso 1 1 calc R . .
C15 C -0.1946(5) 0.2003(3) 0.4248(3) 0.0309(9) Uani 1 1 d . . .
H15 H -0.2606 0.1629 0.4263 0.037 Uiso 1 1 calc R . .
C16 C -0.0629(5) 0.1915(2) 0.3902(3) 0.0271(8) Uani 1 1 d . . .
H16 H -0.0403 0.1476 0.3665 0.032 Uiso 1 1 calc R . .
C21 C 0.3370(4) 0.38261(18) 0.3407(3) 0.0184(6) Uani 1 1 d . . .
H21A H 0.3892 0.3835 0.4188 0.022 Uiso 1 1 calc R . .
H21B H 0.3228 0.4304 0.3146 0.022 Uiso 1 1 calc R . .
C22 C 0.4343(4) 0.34495(17) 0.2787(3) 0.0163(6) Uani 1 1 d . . .
C23 C 0.5447(4) 0.3780(2) 0.2391(3) 0.0218(7) Uani 1 1 d . . .
H23 H 0.5600 0.4258 0.2485 0.026 Uiso 1 1 calc R . .
C24 C 0.6335(4) 0.3393(2) 0.1849(3) 0.0259(8) Uani 1 1 d . . .
H24 H 0.7076 0.3608 0.1546 0.031 Uiso 1 1 calc R . .
C25 C 0.6122(4) 0.2702(2) 0.1761(3) 0.0230(7) Uani 1 1 d . . .
H25 H 0.6732 0.2431 0.1413 0.028 Uiso 1 1 calc R . .
C26 C 0.5004(4) 0.2402(2) 0.2185(3) 0.0192(6) Uani 1 1 d . . .
H26 H 0.4857 0.1922 0.2121 0.023 Uiso 1 1 calc R . .
C31 C 0.0737(4) 0.37552(18) 0.2292(3) 0.0171(6) Uani 1 1 d . . .
H31A H 0.0461 0.4228 0.2442 0.021 Uiso 1 1 calc R . .
H31B H -0.0196 0.3474 0.2180 0.021 Uiso 1 1 calc R . .
C32 C 0.1270(4) 0.37553(17) 0.1246(3) 0.0152(6) Uani 1 1 d . . .
H32A H 0.1668 0.3298 0.1132 0.018 Uiso 1 1 calc R . .
H32B H 0.2107 0.4089 0.1307 0.018 Uiso 1 1 calc R . .
C33 C -0.0033(4) 0.39398(18) 0.0271(3) 0.0187(7) Uani 1 1 d . . .
H33A H -0.0706 0.4271 0.0514 0.022 Uiso 1 1 calc R . .
H33B H 0.0403 0.4172 -0.0277 0.022 Uiso 1 1 calc R . .
C34 C -0.0994(4) 0.33442(18) -0.0272(3) 0.0171(6) Uani 1 1 d . . .
H32 H 0.069(5) 0.1644(6) 0.157(3) 0.026 Uiso 1 1 d D . .
H31 H 0.052(4) 0.2272(15) 0.116(2) 0.026 Uiso 1 1 d D . .
O92 O 0.1444(6) 0.0281(2) 0.3448(4) 0.0340(10) Uani 0.78 1 d PU D -1
O91 O 0.0100(8) 0.0728(4) 0.1480(6) 0.0297(15) Uani 0.55 1 d PU E -1
O93 O 0.0711(11) -0.0117(5) 0.5364(7) 0.045(2) Uani 0.39 1 d PU F -1
O94 O 0.1485(14) 0.0232(6) -0.0180(9) 0.089(3) Uani 0.55 1 d PU G -1
O91' O 0.1587(17) 0.0891(7) 0.0996(11) 0.031(3) Uani 0.22 1 d PU H -2
O91" O 0.0544(18) 0.0729(9) 0.1224(14) 0.024(3) Uani 0.23 1 d PU I -3
O94" O 0.2914(14) 0.0271(6) 0.0570(11) 0.030(3) Uani 0.23 1 d PU J -3
O92' O 0.202(2) 0.0317(10) 0.3232(15) 0.035(4) Uani 0.22 1 d PU K -2
O94' O 0.0549(19) 0.0055(9) -0.0334(14) 0.040(4) Uani 0.22 1 d PU L -2
O93' O 0.147(4) -0.0190(17) 0.507(2) 0.036(6) Uani 0.11 1 d PU M -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 2.001(3) 4_666 ?
Zn1 O3 2.022(2) . ?
Zn1 N2 2.109(3) . ?
Zn1 N1 2.112(3) . ?
Zn1 N3 2.170(3) . ?
Cl1 O13 1.428(9) . ?
Cl1 O11 1.430(9) . ?
Cl1 O14 1.437(8) . ?
Cl1 O12 1.440(9) . ?
Cl1" O11" 1.434(17) . ?
Cl1" O12" 1.437(17) . ?
Cl1" O14" 1.438(16) . ?
Cl1" O13" 1.439(17) . ?
Cl1' O13' 1.419(11) . ?
Cl1' O12' 1.428(11) . ?
Cl1' O14' 1.436(11) . ?
Cl1' O11' 1.451(11) . ?
O1 C34 1.282(4) . ?
O1 Zn1 2.001(3) 4_565 ?
O2 C34 1.241(4) . ?
O3 H32 0.8399(10) . ?
O3 H31 0.8399(10) . ?
N1 C16 1.338(5) . ?
N1 C12 1.343(5) . ?
N2 C22 1.341(4) . ?
N2 C26 1.349(4) . ?
N3 C11 1.475(4) . ?
N3 C21 1.483(4) . ?
N3 C31 1.488(4) . ?
C11 C12 1.504(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.394(5) . ?
C13 C14 1.387(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C22 1.509(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.386(5) . ?
C23 C24 1.402(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.367(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C32 1.519(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.532(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.518(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?

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 O3 99.16(10) 4_666 . ?
O1 Zn1 N2 98.14(11) 4_666 . ?
O3 Zn1 N2 99.46(11) . . ?
O1 Zn1 N1 96.96(12) 4_666 . ?
O3 Zn1 N1 95.33(12) . . ?
N2 Zn1 N1 156.85(12) . . ?
O1 Zn1 N3 150.95(10) 4_666 . ?
O3 Zn1 N3 109.84(10) . . ?
N2 Zn1 N3 79.19(11) . . ?
N1 Zn1 N3 79.09(11) . . ?
O13 Cl1 O11 109.2(6) . . ?
O13 Cl1 O14 109.2(7) . . ?
O11 Cl1 O14 109.2(7) . . ?
O13 Cl1 O12 109.5(6) . . ?
O11 Cl1 O12 108.9(6) . . ?
O14 Cl1 O12 110.8(7) . . ?
O11" Cl1" O12" 108.6(13) . . ?
O11" Cl1" O14" 110.1(15) . . ?
O12" Cl1" O14" 108.9(15) . . ?
O11" Cl1" O13" 108.9(13) . . ?
O12" Cl1" O13" 108.9(13) . . ?
O14" Cl1" O13" 111.5(15) . . ?
O13' Cl1' O12' 111.9(9) . . ?
O13' Cl1' O14' 110.5(8) . . ?
O12' Cl1' O14' 109.9(9) . . ?
O13' Cl1' O11' 107.9(9) . . ?
O12' Cl1' O11' 107.6(9) . . ?
O14' Cl1' O11' 108.8(8) . . ?
C34 O1 Zn1 107.7(2) . 4_565 ?
Zn1 O3 H32 126(2) . . ?
Zn1 O3 H31 129(2) . . ?
H32 O3 H31 104.7(3) . . ?
C16 N1 C12 119.7(3) . . ?
C16 N1 Zn1 125.5(3) . . ?
C12 N1 Zn1 114.0(2) . . ?
C22 N2 C26 119.2(3) . . ?
C22 N2 Zn1 115.4(2) . . ?
C26 N2 Zn1 125.0(2) . . ?
C11 N3 C21 112.0(3) . . ?
C11 N3 C31 108.5(3) . . ?
C21 N3 C31 112.2(3) . . ?
C11 N3 Zn1 104.8(2) . . ?
C21 N3 Zn1 107.7(2) . . ?
C31 N3 Zn1 111.5(2) . . ?
N3 C11 C12 109.9(3) . . ?
N3 C11 H11A 109.7 . . ?
C12 C11 H11A 109.7 . . ?
N3 C11 H11B 109.7 . . ?
C12 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
N1 C12 C13 121.2(4) . . ?
N1 C12 C11 115.3(3) . . ?
C13 C12 C11 123.5(4) . . ?
C14 C13 C12 118.6(4) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
C15 C14 C13 119.6(4) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C16 C15 C14 118.8(4) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
N1 C16 C15 122.1(4) . . ?
N1 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
N3 C21 C22 110.9(3) . . ?
N3 C21 H21A 109.4 . . ?
C22 C21 H21A 109.4 . . ?
N3 C21 H21B 109.4 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
N2 C22 C23 122.0(3) . . ?
N2 C22 C21 116.2(3) . . ?
C23 C22 C21 121.7(3) . . ?
C22 C23 C24 118.5(4) . . ?
C22 C23 H23 120.8 . . ?
C24 C23 H23 120.8 . . ?
C25 C24 C23 119.3(4) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C26 119.3(4) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
N2 C26 C25 121.7(3) . . ?
N2 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
N3 C31 C32 115.1(3) . . ?
N3 C31 H31A 108.5 . . ?
C32 C31 H31A 108.5 . . ?
N3 C31 H31B 108.5 . . ?
C32 C31 H31B 108.5 . . ?
H31A C31 H31B 107.5 . . ?
C31 C32 C33 111.1(3) . . ?
C31 C32 H32A 109.4 . . ?
C33 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
C33 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C34 C33 C32 115.5(3) . . ?
C34 C33 H33A 108.4 . . ?
C32 C33 H33A 108.4 . . ?
C34 C33 H33B 108.4 . . ?
C32 C33 H33B 108.4 . . ?
H33A C33 H33B 107.5 . . ?
O2 C34 O1 122.0(3) . . ?
O2 C34 C33 122.8(3) . . ?
O1 C34 C33 115.2(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
O1 Zn1 N1 C16 -49.4(3) 4_666 . . . ?
O3 Zn1 N1 C16 50.5(3) . . . . ?
N2 Zn1 N1 C16 -179.8(3) . . . . ?
N3 Zn1 N1 C16 159.8(3) . . . . ?
O1 Zn1 N1 C12 140.6(2) 4_666 . . . ?
O3 Zn1 N1 C12 -119.5(2) . . . . ?
N2 Zn1 N1 C12 10.2(4) . . . . ?
N3 Zn1 N1 C12 -10.3(2) . . . . ?
O1 Zn1 N2 C22 -143.2(2) 4_666 . . . ?
O3 Zn1 N2 C22 116.1(2) . . . . ?
N1 Zn1 N2 C22 -12.9(4) . . . . ?
N3 Zn1 N2 C22 7.5(2) . . . . ?
O1 Zn1 N2 C26 44.7(3) 4_666 . . . ?
O3 Zn1 N2 C26 -56.0(3) . . . . ?
N1 Zn1 N2 C26 175.0(3) . . . . ?
N3 Zn1 N2 C26 -164.6(3) . . . . ?
O1 Zn1 N3 C11 -55.3(3) 4_666 . . . ?
O3 Zn1 N3 C11 121.1(2) . . . . ?
N2 Zn1 N3 C11 -142.6(2) . . . . ?
N1 Zn1 N3 C11 29.3(2) . . . . ?
O1 Zn1 N3 C21 64.1(3) 4_666 . . . ?
O3 Zn1 N3 C21 -119.5(2) . . . . ?
N2 Zn1 N3 C21 -23.2(2) . . . . ?
N1 Zn1 N3 C21 148.7(2) . . . . ?
O1 Zn1 N3 C31 -172.5(2) 4_666 . . . ?
O3 Zn1 N3 C31 3.9(2) . . . . ?
N2 Zn1 N3 C31 100.2(2) . . . . ?
N1 Zn1 N3 C31 -87.8(2) . . . . ?
C21 N3 C11 C12 -160.1(3) . . . . ?
C31 N3 C11 C12 75.6(3) . . . . ?
Zn1 N3 C11 C12 -43.6(3) . . . . ?
C16 N1 C12 C13 -0.5(5) . . . . ?
Zn1 N1 C12 C13 170.2(3) . . . . ?
C16 N1 C12 C11 177.3(3) . . . . ?
Zn1 N1 C12 C11 -12.0(4) . . . . ?
N3 C11 C12 N1 39.0(4) . . . . ?
N3 C11 C12 C13 -143.2(3) . . . . ?
N1 C12 C13 C14 0.2(5) . . . . ?
C11 C12 C13 C14 -177.5(3) . . . . ?
C12 C13 C14 C15 0.9(6) . . . . ?
C13 C14 C15 C16 -1.7(6) . . . . ?
C12 N1 C16 C15 -0.3(6) . . . . ?
Zn1 N1 C16 C15 -169.8(3) . . . . ?
C14 C15 C16 N1 1.4(6) . . . . ?
C11 N3 C21 C22 149.6(3) . . . . ?
C31 N3 C21 C22 -88.2(3) . . . . ?
Zn1 N3 C21 C22 34.9(3) . . . . ?
C26 N2 C22 C23 0.4(5) . . . . ?
Zn1 N2 C22 C23 -172.2(3) . . . . ?
C26 N2 C22 C21 -176.8(3) . . . . ?
Zn1 N2 C22 C21 10.6(4) . . . . ?
N3 C21 C22 N2 -31.4(4) . . . . ?
N3 C21 C22 C23 151.3(3) . . . . ?
N2 C22 C23 C24 1.2(5) . . . . ?
C21 C22 C23 C24 178.3(3) . . . . ?
C22 C23 C24 C25 -2.2(5) . . . . ?
C23 C24 C25 C26 1.7(5) . . . . ?
C22 N2 C26 C25 -1.0(5) . . . . ?
Zn1 N2 C26 C25 170.8(2) . . . . ?
C24 C25 C26 N2 -0.1(5) . . . . ?
C11 N3 C31 C32 175.0(3) . . . . ?
C21 N3 C31 C32 50.8(4) . . . . ?
Zn1 N3 C31 C32 -70.1(3) . . . . ?
N3 C31 C32 C33 172.3(3) . . . . ?
C31 C32 C33 C34 -88.2(4) . . . . ?
Zn1 O1 C34 O2 -7.3(4) 4_565 . . . ?
Zn1 O1 C34 C33 171.4(2) 4_565 . . . ?
C32 C33 C34 O2 9.5(5) . . . . ?
C32 C33 C34 O1 -169.1(3) . . . . ?


# start Validation Reply Form
_vrf_PLAT043_nl_kr3              
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      14.08 Check 
RESPONSE: The hydrogens of the lattice water (O91-O94") could not be clearly 
located from the difference Fourier map and have been omitted from the model.
;
_vrf_PLAT430_nl_kr3              
;
PROBLEM: Short Inter D...A Contact  O1     ..  O92'    ..       2.58 Ang.  
RESPONSE: This close contact is not unusual for O---H2O with a hydrogen 
bonding interaction between lattice water molecules.
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol/water'
####################################################################### 
# 
# 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_2_Zn-C4

_database_code_depnum_ccdc_archive 'CCDC 1037288'
_audit_update_record             
;
2015-02-22 deposited with the CCDC.
2015-03-09 downloaded from the CCDC.
;

_audit_block_code                nl_kr12
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C68 H88 N12 O12 Zn4 4+, 4(Cl O4 1-), 1.5(O H2)'
_chemical_formula_sum            'C68 H91 Cl4 N12 O29.50 Zn4'
_chemical_formula_weight         1951.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pna21

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

_cell_length_a                   17.5644(3)
_cell_length_b                   34.1856(4)
_cell_length_c                   13.3561(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8019.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    25645
_cell_measurement_theta_min      3.557
_cell_measurement_theta_max      75.7830

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4028
_exptl_absorpt_coefficient_mu    3.359
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.5831
_exptl_absorpt_correction_T_max  0.7749
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies, Version 1.171.37.33.
Numerical absorption correction based on gaussian integration over 
a multifaceted crystal model. Empirical absorption correction using 
spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_crystal_preparation       
;
Crystals were grown by slow diffusion of a methanolic solution of the 
carboxylic acid ligand into an aqueous Zu(II) perchlorate solution 
at room temperature.
;

_diffrn_crystal_treatment        
; 
Crystal was attached with Paratone N oil to a 0.3 mm CryoLoop supported 
in a copper mounting pin, then quenched in a cold nitrogen gas from a gas
stream from an Oxford Cryosystems Cryostream.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1725
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            55998
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.31
_diffrn_reflns_theta_max         76.63
_reflns_number_total             14452
_reflns_number_gt                13939
_reflns_threshold_expression     >2sigma(I)
_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        67.00
_diffrn_measured_fraction_theta_full 0.999

_computing_data_collection       'CrysAlisPro (Agilent, V 1.171.37.33)'
_computing_cell_refinement       'CrysAlisPro (Agilent, V 1.171.37.33)'
_computing_data_reduction        'CrysAlisPro (Agilent, V 1.171.37.33)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2008)'
_computing_publication_material  'enCIFer (CCDC, 2014)'

_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. 

The asymmetric unit contains a Zn coordination polymer tetramer, 
along with four perchlorate anions and two lattice water molecules. 
One of the C5-alkyl chains and associated carboxylate are disordered and 
has been modelled over two conformations refined to 0.55/0.45 occupancies. 
SADI restraints ensured the two alkyl chain confomrations had similar and 
sensible geometrical parameters.
Two of the perchlorate anions are disordered and were modelled over two 
orientations, refining to equal occupancies. SADI and EADP restraints were 
utilised in the refinement of the disordered perchlorate anions. One of the 
two lattice waters refined to ca half occupancy.
The hydrogen atoms of the aqua ligands (one per Zn) could not be clearly 
located from the difference Fourier map and were omitted from the model. 
Similarly, the hydrogen atoms of the two lattice water molecules were not 
located and have also been omitted. A weak SIMU restraint was applied across 
the whole model.

SIMU 0.02 0.04 0.9
DELU 0.01 0.01
ISOR 0.005 0.01 N11 N12 N21 N22
ISOR 0.005 0.01 C112 C113 C114 C115 C116 C122 C123 C124 C125 C126
ISOR 0.005 0.01 C212 C213 C214 C215 C216 C222 C223 C224 C225 C226
ISOR 0.005 0.01 C231 C232 C233 C234 C235 C241 C242 C243 C244 C245
ISOR 0.005 0.01 O21 O22 O24 O25
ISOR 0.005 0.01 O91
ISOR 0.002 0.004 N11 C132
SADI CL2 O61 CL2 O62 CL2 O63 CL2 O64 CL2' O61' CL2' O62' CL2' O63' CL2' O64'
SADI O61 O62 O61 O63 O61 O64 O62 O63 O63 O64 O62 O64
SADI O61' O62' O61' O63' O61' O64' O62' O63' O63' O64' O62' O64'
SADI CL4 O81 CL4 O82 CL4 O83 CL4 O84
SADI O81 O82 O81 O83 O81 O84 O82 O83 O83 O84 O82 O84
SADI CL4' O81' CL4' O82' CL4' O83' CL4' O84'
SADI O81' O82' O81' O83' O81' O84' O82' O83' O83' O84' O82' O84'
EADP O61 O62 O63 O64
EADP O61' O62' O63' O64'
EADP O81 O82 O83 O84
EADP O81' O82' O83' O84'
EADP CL2 CL2'
EADP CL4 CL4'
SADI N23 C231 N23 C241
SADI N23 C232 N23 C242
EADP C235 C245
EADP O21 O24
EADP O22 O25
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1020P)²+23.5133P] 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_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(13)
_refine_ls_number_reflns         14452
_refine_ls_number_parameters     1115
_refine_ls_number_restraints     882
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0626
_refine_ls_wR_factor_ref         0.1672
_refine_ls_wR_factor_gt          0.1652
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.217
_refine_diff_density_min         -0.983
_refine_diff_density_rms         0.124

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.42434(4) 0.05261(2) 0.40287(6) 0.02328(17) Uani 1 1 d U . .
Zn2 Zn 0.54355(4) 0.30177(2) 0.74820(6) 0.02273(16) Uani 1 1 d U E .
Zn3 Zn 0.45573(4) 0.558161(19) 0.38298(6) 0.02220(16) Uani 1 1 d U D .
Zn4 Zn 0.60883(4) 0.804666(17) 0.75402(6) 0.01788(15) Uani 1 1 d U . .
Cl1 Cl 0.68007(8) 0.13719(4) 0.06441(11) 0.0293(3) Uani 1 1 d U . .
Cl2 Cl 0.6631(7) 0.3862(3) 0.3226(8) 0.0361(10) Uani 0.50 1 d PDU A 1
Cl3 Cl 0.74187(9) 0.63468(5) 0.05617(13) 0.0358(3) Uani 1 1 d U . .
Cl4 Cl 0.7147(6) 0.8686(3) 0.3055(7) 0.0421(12) Uani 0.50 1 d PDU B 1
Cl4' Cl 0.7099(6) 0.8735(3) 0.2875(8) 0.0421(12) Uani 0.50 1 d PDU C 2
O11 O 0.5884(2) -0.13990(9) 0.6839(3) 0.0197(7) Uani 1 1 d U . .
O12 O 0.5575(2) -0.19391(10) 0.6052(3) 0.0214(8) Uani 1 1 d U . .
O13 O 0.3714(2) 0.07152(10) 0.2692(3) 0.0236(8) Uani 1 1 d U . .
O23 O 0.5932(2) 0.32747(11) 0.8788(3) 0.0229(7) Uani 1 1 d U . .
O31 O 0.5253(2) 0.35635(10) 0.6776(3) 0.0221(8) Uani 1 1 d U E .
O32 O 0.4898(2) 0.30312(10) 0.5978(3) 0.0230(8) Uani 1 1 d U E .
O33 O 0.4057(2) 0.58114(10) 0.2519(3) 0.0257(8) Uani 1 1 d U . .
O41 O 0.4869(2) 0.61090(10) 0.4543(3) 0.0240(8) Uani 1 1 d U D .
O42 O 0.5159(2) 0.55620(11) 0.5309(3) 0.0263(8) Uani 1 1 d U D .
O43 O 0.6576(2) 0.83187(10) 0.8824(3) 0.0215(7) Uani 1 1 d U D .
O51 O 0.6280(3) 0.14185(14) 0.1454(4) 0.0378(10) Uani 1 1 d U . .
O52 O 0.6771(4) 0.09770(15) 0.0289(5) 0.0521(14) Uani 1 1 d U . .
O53 O 0.7552(3) 0.14571(17) 0.0980(5) 0.0481(13) Uani 1 1 d U . .
O54 O 0.6590(3) 0.16369(15) -0.0143(4) 0.0439(12) Uani 1 1 d U . .
O61 O 0.6386(9) 0.4242(4) 0.3449(11) 0.078(2) Uani 0.50 1 d PDU A 1
O62 O 0.6746(8) 0.3640(4) 0.4114(9) 0.078(2) Uani 0.50 1 d PDU A 1
O63 O 0.6090(8) 0.3668(4) 0.2620(10) 0.078(2) Uani 0.50 1 d PDU A 1
O64 O 0.7346(8) 0.3879(5) 0.2729(10) 0.078(2) Uani 0.50 1 d PDU A 1
O71 O 0.6905(3) 0.63854(15) 0.1362(4) 0.0445(12) Uani 1 1 d U . .
O72 O 0.7207(3) 0.66131(18) -0.0219(5) 0.0558(16) Uani 1 1 d U . .
O73 O 0.8175(3) 0.6438(2) 0.0901(6) 0.068(2) Uani 1 1 d U . .
O74 O 0.7391(4) 0.59507(18) 0.0190(5) 0.0597(16) Uani 1 1 d U . .
O81 O 0.6607(6) 0.8964(3) 0.3358(9) 0.0461(13) Uani 0.50 1 d PDU B 1
O81' O 0.6747(7) 0.9071(4) 0.3270(12) 0.0679(18) Uani 0.50 1 d PDU C 2
O82 O 0.6702(5) 0.8356(3) 0.2667(8) 0.0461(13) Uani 0.50 1 d PDU B 1
O82' O 0.7882(6) 0.8738(4) 0.3151(10) 0.0679(18) Uani 0.50 1 d PDU C 2
O83 O 0.7588(5) 0.8542(3) 0.3899(7) 0.0461(13) Uani 0.50 1 d PDU B 1
O83' O 0.6746(7) 0.8387(3) 0.3310(10) 0.0679(18) Uani 0.50 1 d PDU C 2
O84 O 0.7662(5) 0.8811(3) 0.2301(7) 0.0461(13) Uani 0.50 1 d PDU B 1
O84' O 0.7045(7) 0.8697(4) 0.1808(9) 0.0679(18) Uani 0.50 1 d PDU C 2
O92 O 0.8654(3) 0.54571(15) 0.0986(4) 0.0441(12) Uani 1 1 d . . .
N11 N 0.5332(3) 0.04862(14) 0.3349(4) 0.0256(9) Uani 1 1 d U E .
N12 N 0.3186(3) 0.03337(14) 0.4608(4) 0.0245(9) Uani 1 1 d U E .
N13 N 0.4307(2) -0.00918(12) 0.3689(3) 0.0189(8) Uani 1 1 d U . .
N21 N 0.4420(3) 0.29618(13) 0.8293(4) 0.0232(9) Uani 1 1 d U E .
N22 N 0.6514(3) 0.28518(13) 0.6907(4) 0.0223(9) Uani 1 1 d U E .
N23 N 0.5502(3) 0.24081(14) 0.7960(4) 0.0261(10) Uani 1 1 d DU . .
N31 N 0.5538(3) 0.54435(14) 0.3024(4) 0.0265(10) Uani 1 1 d U . .
N32 N 0.3482(3) 0.55178(11) 0.4416(4) 0.0233(10) Uani 1 1 d U . .
N33 N 0.4338(3) 0.49641(13) 0.3502(3) 0.0207(9) Uani 1 1 d U . .
N41 N 0.5053(2) 0.79781(11) 0.8310(3) 0.0159(8) Uani 1 1 d U D 1
N42 N 0.7165(3) 0.78732(12) 0.6980(4) 0.0204(9) Uani 1 1 d U D .
N43 N 0.6104(3) 0.74203(12) 0.7935(3) 0.0182(9) Uani 1 1 d U D .
C111 C 0.4735(3) -0.01128(17) 0.2743(4) 0.0248(11) Uani 1 1 d U . .
H11A H 0.4399 -0.0037 0.2180 0.030 Uiso 1 1 calc R E .
H11B H 0.4908 -0.0385 0.2628 0.030 Uiso 1 1 calc R . .
C112 C 0.5414(3) 0.01566(17) 0.2779(4) 0.0259(11) Uani 1 1 d U E .
C113 C 0.6070(4) 0.0086(2) 0.2223(5) 0.0326(13) Uani 1 1 d U . .
H113 H 0.6120 -0.0145 0.1829 0.039 Uiso 1 1 calc R E .
C114 C 0.6646(4) 0.0360(2) 0.2262(5) 0.0392(15) Uani 1 1 d U . .
H114 H 0.7090 0.0326 0.1865 0.047 Uiso 1 1 calc R . .
C115 C 0.6580(4) 0.0683(2) 0.2872(5) 0.0339(13) Uani 1 1 d U . .
H115 H 0.6984 0.0867 0.2928 0.041 Uiso 1 1 calc R E .
C116 C 0.5914(4) 0.07312(17) 0.3397(5) 0.0307(12) Uani 1 1 d U E .
H116 H 0.5869 0.0954 0.3820 0.037 Uiso 1 1 calc R . .
C121 C 0.3517(3) -0.02309(16) 0.3599(5) 0.0251(11) Uani 1 1 d U . .
H12A H 0.3502 -0.0517 0.3715 0.030 Uiso 1 1 calc R E .
H12B H 0.3331 -0.0180 0.2911 0.030 Uiso 1 1 calc R . .
C122 C 0.2998(3) -0.00289(17) 0.4345(4) 0.0241(11) Uani 1 1 d U E .
C123 C 0.2345(3) -0.02115(18) 0.4720(5) 0.0286(12) Uani 1 1 d U . .
H123 H 0.2245 -0.0479 0.4576 0.034 Uiso 1 1 calc R E .
C124 C 0.1849(3) 0.00034(19) 0.5305(5) 0.0309(13) Uani 1 1 d U . .
H124 H 0.1383 -0.0108 0.5527 0.037 Uiso 1 1 calc R . .
C125 C 0.2041(4) 0.03833(19) 0.5564(5) 0.0348(14) Uani 1 1 d U . .
H125 H 0.1710 0.0535 0.5970 0.042 Uiso 1 1 calc R E .
C126 C 0.2719(4) 0.05381(18) 0.5222(5) 0.0296(12) Uani 1 1 d U E .
H126 H 0.2862 0.0794 0.5424 0.036 Uiso 1 1 calc R . .
C131 C 0.4708(3) -0.02885(15) 0.4539(4) 0.0230(11) Uani 1 1 d U . .
H13A H 0.4376 -0.0275 0.5138 0.028 Uiso 1 1 calc R E .
H13B H 0.5176 -0.0139 0.4692 0.028 Uiso 1 1 calc R . .
C132 C 0.4929(3) -0.07158(15) 0.4369(4) 0.0228(11) Uani 1 1 d U . .
H13C H 0.5349 -0.0728 0.3875 0.027 Uiso 1 1 calc R . .
H13D H 0.4488 -0.0859 0.4088 0.027 Uiso 1 1 calc R . .
C133 C 0.5183(3) -0.09140(15) 0.5341(4) 0.0230(11) Uani 1 1 d U . .
H13E H 0.5644 -0.0782 0.5601 0.028 Uiso 1 1 calc R E .
H13F H 0.4776 -0.0890 0.5850 0.028 Uiso 1 1 calc R . .
C134 C 0.5353(3) -0.13431(15) 0.5156(4) 0.0211(10) Uani 1 1 d U . .
H13G H 0.5753 -0.1362 0.4637 0.025 Uiso 1 1 calc R . .
H13H H 0.4889 -0.1469 0.4885 0.025 Uiso 1 1 calc R . .
C135 C 0.5612(3) -0.15728(15) 0.6067(4) 0.0176(10) Uani 1 1 d U . .
C211 C 0.5030(4) 0.23736(16) 0.8874(5) 0.0304(12) Uani 1 1 d U E .
H21A H 0.5345 0.2438 0.9467 0.037 Uiso 1 1 calc R . .
H21B H 0.4855 0.2100 0.8946 0.037 Uiso 1 1 calc R . .
C212 C 0.4345(3) 0.26431(16) 0.8843(5) 0.0249(11) Uani 1 1 d U . .
C213 C 0.3698(4) 0.25680(18) 0.9404(5) 0.0282(12) Uani 1 1 d U E .
H213 H 0.3646 0.2331 0.9769 0.034 Uiso 1 1 calc R . .
C214 C 0.3126(4) 0.28499(19) 0.9418(5) 0.0320(13) Uani 1 1 d U . .
H214 H 0.2685 0.2813 0.9817 0.038 Uiso 1 1 calc R E .
C215 C 0.3208(4) 0.3186(2) 0.8841(5) 0.0352(13) Uani 1 1 d U E .
H215 H 0.2824 0.3382 0.8837 0.042 Uiso 1 1 calc R . .
C216 C 0.3856(4) 0.32287(19) 0.8279(5) 0.0315(13) Uani 1 1 d U . .
H216 H 0.3909 0.3453 0.7866 0.038 Uiso 1 1 calc R E .
C221 C 0.6320(4) 0.23435(16) 0.8133(5) 0.0298(12) Uani 1 1 d U E .
H22A H 0.6423 0.2060 0.8192 0.036 Uiso 1 1 calc R . .
H22B H 0.6475 0.2471 0.8767 0.036 Uiso 1 1 calc R . .
C222 C 0.6772(4) 0.25106(17) 0.7279(4) 0.0277(12) Uani 1 1 d U . .
C223 C 0.7414(4) 0.2332(2) 0.6898(5) 0.0353(14) Uani 1 1 d U E .
H223 H 0.7580 0.2087 0.7155 0.042 Uiso 1 1 calc R . .
C224 C 0.7813(4) 0.2515(2) 0.6135(6) 0.0379(14) Uani 1 1 d U . .
H224 H 0.8260 0.2400 0.5863 0.045 Uiso 1 1 calc R E .
C225 C 0.7549(4) 0.2864(2) 0.5786(5) 0.0348(14) Uani 1 1 d U E .
H225 H 0.7818 0.2997 0.5272 0.042 Uiso 1 1 calc R . .
C226 C 0.6898(4) 0.30218(17) 0.6171(5) 0.0286(12) Uani 1 1 d U . .
H226 H 0.6714 0.3261 0.5903 0.034 Uiso 1 1 calc R E .
C231 C 0.5098(5) 0.2211(2) 0.7096(7) 0.0168(16) Uani 0.55 1 d PDU E 1
H23A H 0.4557 0.2293 0.7091 0.020 Uiso 0.55 1 calc PR E 1
H23B H 0.5332 0.2297 0.6459 0.020 Uiso 0.55 1 calc PR E 1
C232 C 0.5140(6) 0.1772(2) 0.7165(7) 0.0195(18) Uani 0.55 1 d PDU E 1
H23C H 0.4853 0.1682 0.7760 0.023 Uiso 0.55 1 calc PR E 1
H23D H 0.5677 0.1690 0.7247 0.023 Uiso 0.55 1 calc PR E 1
C233 C 0.4811(6) 0.1582(3) 0.6233(7) 0.0176(17) Uani 0.55 1 d PDU E 1
H23E H 0.5108 0.1663 0.5637 0.021 Uiso 0.55 1 calc PR E 1
H23F H 0.4277 0.1667 0.6138 0.021 Uiso 0.55 1 calc PR E 1
C234 C 0.4843(7) 0.1139(3) 0.6350(8) 0.025(2) Uani 0.55 1 d PDU E 1
H23G H 0.5370 0.1064 0.6532 0.030 Uiso 0.55 1 calc PR E 1
H23H H 0.4510 0.1064 0.6916 0.030 Uiso 0.55 1 calc PR E 1
C235 C 0.4612(8) 0.0907(3) 0.5451(8) 0.0192(14) Uani 0.55 1 d PDU E 1
O21 O 0.4276(16) 0.1072(4) 0.4694(12) 0.0252(12) Uani 0.55 1 d PDU E 1
O22 O 0.4741(6) 0.0551(2) 0.5449(7) 0.0236(12) Uani 0.55 1 d PDU E 1
C241 C 0.5427(7) 0.2067(4) 0.7190(10) 0.028(2) Uani 0.45 1 d PDU E 2
H24A H 0.5777 0.2113 0.6620 0.034 Uiso 0.45 1 calc PR E 2
H24B H 0.5572 0.1817 0.7512 0.034 Uiso 0.45 1 calc PR E 2
C242 C 0.4621(7) 0.2041(3) 0.6813(10) 0.031(3) Uani 0.45 1 d PDU E 2
H24C H 0.4453 0.2302 0.6582 0.037 Uiso 0.45 1 calc PR E 2
H24D H 0.4283 0.1959 0.7368 0.037 Uiso 0.45 1 calc PR E 2
C243 C 0.4555(8) 0.1751(3) 0.5957(9) 0.027(2) Uani 0.45 1 d PDU E 2
H24E H 0.4887 0.1838 0.5401 0.033 Uiso 0.45 1 calc PR E 2
H24F H 0.4024 0.1751 0.5710 0.033 Uiso 0.45 1 calc PR E 2
C244 C 0.4775(7) 0.1333(4) 0.6245(9) 0.021(2) Uani 0.45 1 d PDU E 2
H24G H 0.5328 0.1326 0.6387 0.026 Uiso 0.45 1 calc PR E 2
H24H H 0.4505 0.1263 0.6871 0.026 Uiso 0.45 1 calc PR E 2
C245 C 0.4598(10) 0.1029(3) 0.5465(10) 0.0192(14) Uani 0.45 1 d PDU E 2
O24 O 0.4272(19) 0.1123(5) 0.4624(14) 0.0252(12) Uani 0.45 1 d PDU E 2
O25 O 0.4779(7) 0.0682(3) 0.5599(9) 0.0236(12) Uani 0.45 1 d PDU E 2
C311 C 0.4754(4) 0.48820(15) 0.2573(4) 0.0270(11) Uani 1 1 d U . .
H31A H 0.4441 0.4964 0.1993 0.032 Uiso 1 1 calc R . .
H31B H 0.4843 0.4597 0.2517 0.032 Uiso 1 1 calc R . .
C312 C 0.5513(3) 0.50943(16) 0.2542(5) 0.0254(11) Uani 1 1 d U . .
C313 C 0.6131(4) 0.4947(2) 0.2027(5) 0.0381(15) Uani 1 1 d U . .
H313 H 0.6116 0.4695 0.1726 0.046 Uiso 1 1 calc R . .
C314 C 0.6780(4) 0.5182(2) 0.1965(5) 0.0412(15) Uani 1 1 d U . .
H314 H 0.7211 0.5091 0.1605 0.049 Uiso 1 1 calc R . .
C315 C 0.6805(4) 0.5541(2) 0.2415(6) 0.0412(15) Uani 1 1 d U . .
H315 H 0.7242 0.5703 0.2360 0.049 Uiso 1 1 calc R . .
C316 C 0.6159(4) 0.56633(19) 0.2963(6) 0.0332(14) Uani 1 1 d U . .
H316 H 0.6169 0.5909 0.3296 0.040 Uiso 1 1 calc R . .
C321 C 0.3504(3) 0.49386(15) 0.3396(5) 0.0249(11) Uani 1 1 d U . .
H32A H 0.3343 0.4662 0.3464 0.030 Uiso 1 1 calc R . .
H32B H 0.3355 0.5030 0.2721 0.030 Uiso 1 1 calc R . .
C322 C 0.3103(3) 0.51851(15) 0.4186(4) 0.0223(10) Uani 1 1 d U . .
C323 C 0.2400(3) 0.50858(18) 0.4560(5) 0.0291(12) Uani 1 1 d U . .
H323 H 0.2157 0.4849 0.4371 0.035 Uiso 1 1 calc R . .
C324 C 0.2055(4) 0.5348(2) 0.5232(5) 0.0356(14) Uani 1 1 d U . .
H324 H 0.1564 0.5292 0.5496 0.043 Uiso 1 1 calc R . .
C325 C 0.2422(4) 0.56815(18) 0.5505(5) 0.0350(14) Uani 1 1 d U . .
H325 H 0.2192 0.5860 0.5958 0.042 Uiso 1 1 calc R . .
C326 C 0.3135(3) 0.57555(17) 0.5112(5) 0.0270(12) Uani 1 1 d U . .
H326 H 0.3399 0.5982 0.5334 0.032 Uiso 1 1 calc R . .
C331 C 0.4620(3) 0.47250(14) 0.4363(4) 0.0216(11) Uani 1 1 d U . .
H33A H 0.4371 0.4821 0.4981 0.026 Uiso 1 1 calc R . .
H33B H 0.5173 0.4771 0.4435 0.026 Uiso 1 1 calc R . .
C332 C 0.4487(4) 0.42847(15) 0.4290(5) 0.0268(12) Uani 1 1 d U . .
H33C H 0.3937 0.4233 0.4201 0.032 Uiso 1 1 calc R . .
H33D H 0.4759 0.4181 0.3697 0.032 Uiso 1 1 calc R . .
C333 C 0.4769(3) 0.40756(14) 0.5227(4) 0.0215(11) Uani 1 1 d U . .
H33E H 0.5296 0.4160 0.5375 0.026 Uiso 1 1 calc R . .
H33F H 0.4444 0.4150 0.5802 0.026 Uiso 1 1 calc R . .
C334 C 0.4753(3) 0.36379(14) 0.5102(4) 0.0206(10) Uani 1 1 d U E .
H33G H 0.4231 0.3561 0.4900 0.025 Uiso 1 1 calc R . .
H33H H 0.5097 0.3569 0.4542 0.025 Uiso 1 1 calc R . .
C335 C 0.4973(3) 0.33973(14) 0.5992(4) 0.0180(9) Uani 1 1 d U . .
C411 C 0.5634(3) 0.73743(14) 0.8843(5) 0.0243(11) Uani 1 1 d U . .
H41A H 0.5948 0.7429 0.9443 0.029 Uiso 1 1 calc R D .
H41B H 0.5450 0.7101 0.8889 0.029 Uiso 1 1 calc R . .
C412 C 0.4962(3) 0.76488(13) 0.8824(4) 0.0180(9) Uani 1 1 d U D .
C413 C 0.4303(3) 0.75699(15) 0.9348(4) 0.0217(11) Uani 1 1 d U . .
H413 H 0.4240 0.7328 0.9689 0.026 Uiso 1 1 calc R D .
C414 C 0.3731(3) 0.78528(16) 0.9367(5) 0.0254(11) Uani 1 1 d U D .
H414 H 0.3279 0.7811 0.9743 0.030 Uiso 1 1 calc R . .
C415 C 0.3832(3) 0.81970(16) 0.8824(5) 0.0245(11) Uani 1 1 d U . .
H415 H 0.3447 0.8392 0.8814 0.029 Uiso 1 1 calc R D .
C416 C 0.4494(3) 0.82494(15) 0.8306(5) 0.0236(11) Uani 1 1 d U D .
H416 H 0.4564 0.8483 0.7933 0.028 Uiso 1 1 calc R F 1
C421 C 0.6907(3) 0.73234(15) 0.8078(4) 0.0217(10) Uani 1 1 d U . .
H42A H 0.6973 0.7036 0.8047 0.026 Uiso 1 1 calc R D .
H42B H 0.7073 0.7413 0.8749 0.026 Uiso 1 1 calc R . .
C422 C 0.7399(3) 0.75157(15) 0.7281(4) 0.0201(10) Uani 1 1 d U D .
C423 C 0.8042(3) 0.73386(16) 0.6904(4) 0.0242(11) Uani 1 1 d U . .
H423 H 0.8188 0.7084 0.7116 0.029 Uiso 1 1 calc R D .
C424 C 0.8473(3) 0.7544(2) 0.6205(5) 0.0304(13) Uani 1 1 d U D .
H424 H 0.8920 0.7429 0.5929 0.036 Uiso 1 1 calc R . .
C425 C 0.8250(4) 0.7912(2) 0.5914(5) 0.0323(13) Uani 1 1 d U . .
H425 H 0.8542 0.8057 0.5445 0.039 Uiso 1 1 calc R D .
C426 C 0.7592(4) 0.80665(17) 0.6318(5) 0.0284(12) Uani 1 1 d U D .
H426 H 0.7437 0.8321 0.6116 0.034 Uiso 1 1 calc R . .
C431 C 0.5759(3) 0.72101(14) 0.7055(4) 0.0193(10) Uani 1 1 d U . .
H43A H 0.6028 0.7295 0.6442 0.023 Uiso 1 1 calc R D .
H43B H 0.5221 0.7293 0.6991 0.023 Uiso 1 1 calc R . .
C432 C 0.5780(4) 0.67630(15) 0.7101(5) 0.0259(12) Uani 1 1 d U D .
H43C H 0.6314 0.6674 0.7162 0.031 Uiso 1 1 calc R . .
H43D H 0.5498 0.6672 0.7699 0.031 Uiso 1 1 calc R . .
C433 C 0.5423(3) 0.65870(15) 0.6161(4) 0.0226(11) Uani 1 1 d U . .
H43E H 0.4875 0.6653 0.6139 0.027 Uiso 1 1 calc R D .
H43F H 0.5669 0.6700 0.5560 0.027 Uiso 1 1 calc R . .
C434 C 0.5519(4) 0.61469(16) 0.6152(5) 0.0282(12) Uani 1 1 d U D .
H43G H 0.6071 0.6089 0.6154 0.034 Uiso 1 1 calc R . .
H43H H 0.5305 0.6043 0.6784 0.034 Uiso 1 1 calc R . .
C435 C 0.5163(3) 0.59259(16) 0.5297(5) 0.0251(11) Uani 1 1 d U . .
Cl2' Cl 0.6559(7) 0.3822(3) 0.3130(8) 0.0361(10) Uani 0.50 1 d PDU G 2
O62' O 0.6392(7) 0.3445(3) 0.3567(9) 0.0601(17) Uani 0.50 1 d PDU G 2
O64' O 0.7367(6) 0.3838(5) 0.3016(10) 0.0601(17) Uani 0.50 1 d PDU G 2
O61' O 0.6241(7) 0.4124(3) 0.3699(9) 0.0601(17) Uani 0.50 1 d PDU G 2
O63' O 0.6220(6) 0.3820(4) 0.2152(8) 0.0601(17) Uani 0.50 1 d PDU G 2
O91 O 0.8345(15) 0.6154(6) 0.3004(19) 0.131(8) Uani 0.50 1 d PU 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 O21 2.067(13) . ?
Zn1 O22 2.090(9) . ?
Zn1 O13 2.114(4) . ?
Zn1 N12 2.117(5) . ?
Zn1 N11 2.122(5) . ?
Zn1 N13 2.163(4) . ?
Zn1 O24 2.189(16) . ?
Zn1 O25 2.360(11) . ?
Zn1 C235 2.391(9) . ?
Zn2 N21 2.095(5) . ?
Zn2 O31 2.115(4) . ?
Zn2 N22 2.122(5) . ?
Zn2 O23 2.139(4) . ?
Zn2 N23 2.183(5) . ?
Zn2 O32 2.221(4) . ?
Zn2 C335 2.511(5) . ?
Zn3 N32 2.055(5) . ?
Zn3 N31 2.086(5) . ?
Zn3 O33 2.110(4) . ?
Zn3 O41 2.111(4) . ?
Zn3 N33 2.190(4) . ?
Zn3 O42 2.242(4) . ?
Zn3 C435 2.521(6) . ?
Zn4 N41 2.102(4) . ?
Zn4 N42 2.118(5) . ?
Zn4 O43 2.131(4) . ?
Zn4 O11 2.144(3) 1_565 ?
Zn4 O12 2.183(4) 1_565 ?
Zn4 N43 2.205(4) . ?
Zn4 C135 2.503(5) 1_565 ?
Cl1 O53 1.424(5) . ?
Cl1 O51 1.426(5) . ?
Cl1 O52 1.432(5) . ?
Cl1 O54 1.436(5) . ?
Cl2 O61 1.400(12) . ?
Cl2 O63 1.413(12) . ?
Cl2 O64 1.422(12) . ?
Cl2 O62 1.424(12) . ?
Cl3 O71 1.406(5) . ?
Cl3 O72 1.434(5) . ?
Cl3 O73 1.438(6) . ?
Cl3 O74 1.443(6) . ?
Cl4 O81 1.403(11) . ?
Cl4 O84 1.420(11) . ?
Cl4 O83 1.452(11) . ?
Cl4 O82 1.466(12) . ?
Cl4' O81' 1.407(12) . ?
Cl4' O82' 1.425(12) . ?
Cl4' O84' 1.435(13) . ?
Cl4' O83' 1.460(13) . ?
O11 C135 1.282(7) . ?
O11 Zn4 2.144(3) 1_545 ?
O12 C135 1.254(6) . ?
O12 Zn4 2.184(4) 1_545 ?
O31 C335 1.289(6) . ?
O32 C335 1.259(6) . ?
O41 C435 1.293(7) . ?
O42 C435 1.244(7) . ?
N11 C116 1.323(8) . ?
N11 C112 1.367(8) . ?
N12 C122 1.329(8) . ?
N12 C126 1.354(7) . ?
N13 C111 1.472(7) . ?
N13 C121 1.472(7) . ?
N13 C131 1.496(7) . ?
N21 C212 1.321(7) . ?
N21 C216 1.347(8) . ?
N22 C226 1.326(8) . ?
N22 C222 1.347(7) . ?
N23 C221 1.473(9) . ?
N23 C211 1.480(8) . ?
N23 C231 1.513(10) . ?
N23 C241 1.560(12) . ?
N31 C316 1.326(8) . ?
N31 C312 1.357(7) . ?
N32 C322 1.354(6) . ?
N32 C326 1.378(8) . ?
N33 C311 1.468(7) . ?
N33 C321 1.473(7) . ?
N33 C331 1.495(7) . ?
N41 C412 1.328(6) . ?
N41 C416 1.351(7) . ?
N42 C426 1.335(7) . ?
N42 C422 1.350(7) . ?
N43 C421 1.462(7) . ?
N43 C411 1.476(7) . ?
N43 C431 1.504(7) . ?
C111 C112 1.508(8) . ?
C111 H11A 0.9900 . ?
C111 H11B 0.9900 . ?
C112 C113 1.393(8) . ?
C113 C114 1.380(10) . ?
C113 H113 0.9500 . ?
C114 C115 1.377(11) . ?
C114 H114 0.9500 . ?
C115 C116 1.374(9) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C121 C122 1.516(8) . ?
C121 H12A 0.9900 . ?
C121 H12B 0.9900 . ?
C122 C123 1.399(8) . ?
C123 C124 1.382(9) . ?
C123 H123 0.9500 . ?
C124 C125 1.385(9) . ?
C124 H124 0.9500 . ?
C125 C126 1.381(9) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C131 C132 1.529(7) . ?
C131 H13A 0.9900 . ?
C131 H13B 0.9900 . ?
C132 C133 1.530(8) . ?
C132 H13C 0.9900 . ?
C132 H13D 0.9900 . ?
C133 C134 1.517(7) . ?
C133 H13E 0.9900 . ?
C133 H13F 0.9900 . ?
C134 C135 1.517(7) . ?
C134 H13G 0.9900 . ?
C134 H13H 0.9900 . ?
C135 Zn4 2.503(5) 1_545 ?
C211 C212 1.516(8) . ?
C211 H21A 0.9900 . ?
C211 H21B 0.9900 . ?
C212 C213 1.385(8) . ?
C213 C214 1.392(9) . ?
C213 H213 0.9500 . ?
C214 C215 1.391(9) . ?
C214 H214 0.9500 . ?
C215 C216 1.372(9) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C221 C222 1.503(9) . ?
C221 H22A 0.9900 . ?
C221 H22B 0.9900 . ?
C222 C223 1.380(9) . ?
C223 C224 1.387(10) . ?
C223 H223 0.9500 . ?
C224 C225 1.362(10) . ?
C224 H224 0.9500 . ?
C225 C226 1.365(9) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
C231 C232 1.506(10) . ?
C231 H23A 0.9900 . ?
C231 H23B 0.9900 . ?
C232 C233 1.518(11) . ?
C232 H23C 0.9900 . ?
C232 H23D 0.9900 . ?
C233 C234 1.525(12) . ?
C233 H23E 0.9900 . ?
C233 H23F 0.9900 . ?
C234 C235 1.496(12) . ?
C234 H23G 0.9900 . ?
C234 H23H 0.9900 . ?
C235 O22 1.235(10) . ?
C235 O21 1.299(9) . ?
C241 C242 1.505(12) . ?
C241 H24A 0.9900 . ?
C241 H24B 0.9900 . ?
C242 C243 1.519(12) . ?
C242 H24C 0.9900 . ?
C242 H24D 0.9900 . ?
C243 C244 1.527(14) . ?
C243 H24E 0.9900 . ?
C243 H24F 0.9900 . ?
C244 C245 1.505(12) . ?
C244 H24G 0.9900 . ?
C244 H24H 0.9900 . ?
C245 O25 1.241(11) . ?
C245 O24 1.301(10) . ?
C311 C312 1.518(8) . ?
C311 H31A 0.9900 . ?
C311 H31B 0.9900 . ?
C312 C313 1.381(8) . ?
C313 C314 1.396(11) . ?
C313 H313 0.9500 . ?
C314 C315 1.366(11) . ?
C314 H314 0.9500 . ?
C315 C316 1.414(9) . ?
C315 H315 0.9500 . ?
C316 H316 0.9500 . ?
C321 C322 1.523(8) . ?
C321 H32A 0.9900 . ?
C321 H32B 0.9900 . ?
C322 C323 1.374(8) . ?
C323 C324 1.407(9) . ?
C323 H323 0.9500 . ?
C324 C325 1.360(10) . ?
C324 H324 0.9500 . ?
C325 C326 1.381(9) . ?
C325 H325 0.9500 . ?
C326 H326 0.9500 . ?
C331 C332 1.526(7) . ?
C331 H33A 0.9900 . ?
C331 H33B 0.9900 . ?
C332 C333 1.524(7) . ?
C332 H33C 0.9900 . ?
C332 H33D 0.9900 . ?
C333 C334 1.506(7) . ?
C333 H33E 0.9900 . ?
C333 H33F 0.9900 . ?
C334 C335 1.497(7) . ?
C334 H33G 0.9900 . ?
C334 H33H 0.9900 . ?
C411 C412 1.508(7) . ?
C411 H41A 0.9900 . ?
C411 H41B 0.9900 . ?
C412 C413 1.379(7) . ?
C413 C414 1.395(8) . ?
C413 H413 0.9500 . ?
C414 C415 1.394(8) . ?
C414 H414 0.9500 . ?
C415 C416 1.364(8) . ?
C415 H415 0.9500 . ?
C416 H416 0.9500 . ?
C421 C422 1.520(7) . ?
C421 H42A 0.9900 . ?
C421 H42B 0.9900 . ?
C422 C423 1.378(8) . ?
C423 C424 1.391(9) . ?
C423 H423 0.9500 . ?
C424 C425 1.376(9) . ?
C424 H424 0.9500 . ?
C425 C426 1.379(9) . ?
C425 H425 0.9500 . ?
C426 H426 0.9500 . ?
C431 C432 1.530(7) . ?
C431 H43A 0.9900 . ?
C431 H43B 0.9900 . ?
C432 C433 1.526(8) . ?
C432 H43C 0.9900 . ?
C432 H43D 0.9900 . ?
C433 C434 1.514(7) . ?
C433 H43E 0.9900 . ?
C433 H43F 0.9900 . ?
C434 C435 1.505(8) . ?
C434 H43G 0.9900 . ?
C434 H43H 0.9900 . ?
Cl2' O61' 1.398(12) . ?
Cl2' O64' 1.427(11) . ?
Cl2' O63' 1.435(12) . ?
Cl2' O62' 1.443(12) . ?

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
O21 Zn1 O22 64.0(3) . . ?
O21 Zn1 O13 95.7(3) . . ?
O22 Zn1 O13 159.6(2) . . ?
O21 Zn1 N12 98.5(9) . . ?
O22 Zn1 N12 92.8(3) . . ?
O13 Zn1 N12 90.99(17) . . ?
O21 Zn1 N11 102.5(9) . . ?
O22 Zn1 N11 90.8(3) . . ?
O13 Zn1 N11 93.14(18) . . ?
N12 Zn1 N11 158.04(18) . . ?
O21 Zn1 N13 165.9(3) . . ?
O22 Zn1 N13 102.1(2) . . ?
O13 Zn1 N13 98.30(16) . . ?
N12 Zn1 N13 79.55(17) . . ?
N11 Zn1 N13 78.52(17) . . ?
O21 Zn1 O24 4.2(8) . . ?
O22 Zn1 O24 67.8(4) . . ?
O13 Zn1 O24 91.8(3) . . ?
N12 Zn1 O24 100.2(10) . . ?
N11 Zn1 O24 101.2(10) . . ?
N13 Zn1 O24 169.9(3) . . ?
O21 Zn1 O25 53.3(4) . . ?
O22 Zn1 O25 10.7(3) . . ?
O13 Zn1 O25 149.0(2) . . ?
N12 Zn1 O25 95.5(3) . . ?
N11 Zn1 O25 92.0(3) . . ?
N13 Zn1 O25 112.7(3) . . ?
O24 Zn1 O25 57.2(3) . . ?
O21 Zn1 C235 32.9(3) . . ?
O22 Zn1 C235 31.1(3) . . ?
O13 Zn1 C235 128.6(2) . . ?
N12 Zn1 C235 96.7(4) . . ?
N11 Zn1 C235 97.5(4) . . ?
N13 Zn1 C235 133.1(3) . . ?
O24 Zn1 C235 36.7(4) . . ?
O25 Zn1 C235 20.5(3) . . ?
N21 Zn2 O31 100.50(17) . . ?
N21 Zn2 N22 157.35(18) . . ?
O31 Zn2 N22 102.09(17) . . ?
N21 Zn2 O23 87.88(17) . . ?
O31 Zn2 O23 93.60(15) . . ?
N22 Zn2 O23 92.33(16) . . ?
N21 Zn2 N23 78.87(19) . . ?
O31 Zn2 N23 168.77(17) . . ?
N22 Zn2 N23 78.66(19) . . ?
O23 Zn2 N23 97.58(17) . . ?
N21 Zn2 O32 96.18(17) . . ?
O31 Zn2 O32 60.93(14) . . ?
N22 Zn2 O32 93.31(17) . . ?
O23 Zn2 O32 154.52(14) . . ?
N23 Zn2 O32 107.89(16) . . ?
N21 Zn2 C335 100.46(18) . . ?
O31 Zn2 C335 30.88(15) . . ?
N22 Zn2 C335 98.05(18) . . ?
O23 Zn2 C335 124.47(15) . . ?
N23 Zn2 C335 137.95(17) . . ?
O32 Zn2 C335 30.06(14) . . ?
N32 Zn3 N31 158.65(18) . . ?
N32 Zn3 O33 88.48(18) . . ?
N31 Zn3 O33 90.01(19) . . ?
N32 Zn3 O41 99.03(17) . . ?
N31 Zn3 O41 102.22(18) . . ?
O33 Zn3 O41 99.46(15) . . ?
N32 Zn3 N33 79.17(17) . . ?
N31 Zn3 N33 79.88(18) . . ?
O33 Zn3 N33 96.88(16) . . ?
O41 Zn3 N33 163.51(17) . . ?
N32 Zn3 O42 95.39(18) . . ?
N31 Zn3 O42 93.35(19) . . ?
O33 Zn3 O42 159.81(14) . . ?
O41 Zn3 O42 60.37(15) . . ?
N33 Zn3 O42 103.31(16) . . ?
N32 Zn3 C435 98.10(19) . . ?
N31 Zn3 C435 99.1(2) . . ?
O33 Zn3 C435 130.29(16) . . ?
O41 Zn3 C435 30.83(17) . . ?
N33 Zn3 C435 132.81(18) . . ?
O42 Zn3 C435 29.55(16) . . ?
N41 Zn4 N42 156.02(16) . . ?
N41 Zn4 O43 90.15(16) . . ?
N42 Zn4 O43 92.71(17) . . ?
N41 Zn4 O11 99.63(15) . 1_565 ?
N42 Zn4 O11 104.06(16) . 1_565 ?
O43 Zn4 O11 91.90(14) . 1_565 ?
N41 Zn4 O12 95.23(17) . 1_565 ?
N42 Zn4 O12 93.06(17) . 1_565 ?
O43 Zn4 O12 152.75(13) . 1_565 ?
O11 Zn4 O12 60.88(14) 1_565 1_565 ?
N41 Zn4 N43 77.61(16) . . ?
N42 Zn4 N43 78.55(17) . . ?
O43 Zn4 N43 103.10(16) . . ?
O11 Zn4 N43 164.70(16) 1_565 . ?
O12 Zn4 N43 104.14(15) 1_565 . ?
N41 Zn4 C135 98.84(17) . 1_565 ?
N42 Zn4 C135 99.58(17) . 1_565 ?
O43 Zn4 C135 122.70(15) . 1_565 ?
O11 Zn4 C135 30.82(16) 1_565 1_565 ?
O12 Zn4 C135 30.06(15) 1_565 1_565 ?
N43 Zn4 C135 134.15(17) . 1_565 ?
O53 Cl1 O51 109.4(3) . . ?
O53 Cl1 O52 109.4(4) . . ?
O51 Cl1 O52 109.5(3) . . ?
O53 Cl1 O54 109.9(3) . . ?
O51 Cl1 O54 108.6(3) . . ?
O52 Cl1 O54 110.0(4) . . ?
O61 Cl2 O63 110.5(9) . . ?
O61 Cl2 O64 109.4(10) . . ?
O63 Cl2 O64 110.3(9) . . ?
O61 Cl2 O62 111.2(9) . . ?
O63 Cl2 O62 108.8(9) . . ?
O64 Cl2 O62 106.5(9) . . ?
O71 Cl3 O72 109.1(3) . . ?
O71 Cl3 O73 109.5(4) . . ?
O72 Cl3 O73 109.4(3) . . ?
O71 Cl3 O74 109.1(4) . . ?
O72 Cl3 O74 109.7(4) . . ?
O73 Cl3 O74 110.1(4) . . ?
O81 Cl4 O84 115.5(9) . . ?
O81 Cl4 O83 111.4(8) . . ?
O84 Cl4 O83 108.2(8) . . ?
O81 Cl4 O82 105.2(8) . . ?
O84 Cl4 O82 108.8(8) . . ?
O83 Cl4 O82 107.4(8) . . ?
O81' Cl4' O82' 108.7(9) . . ?
O81' Cl4' O84' 114.6(9) . . ?
O82' Cl4' O84' 108.7(9) . . ?
O81' Cl4' O83' 109.3(9) . . ?
O82' Cl4' O83' 108.3(9) . . ?
O84' Cl4' O83' 107.1(9) . . ?
C135 O11 Zn4 90.2(3) . 1_545 ?
C135 O12 Zn4 89.2(3) . 1_545 ?
C335 O31 Zn2 91.8(3) . . ?
C335 O32 Zn2 87.8(3) . . ?
C435 O41 Zn3 92.4(3) . . ?
C435 O42 Zn3 87.8(4) . . ?
C116 N11 C112 117.9(5) . . ?
C116 N11 Zn1 129.4(4) . . ?
C112 N11 Zn1 112.7(4) . . ?
C122 N12 C126 119.4(5) . . ?
C122 N12 Zn1 114.2(4) . . ?
C126 N12 Zn1 126.3(4) . . ?
C111 N13 C121 113.3(5) . . ?
C111 N13 C131 112.9(4) . . ?
C121 N13 C131 111.2(4) . . ?
C111 N13 Zn1 104.7(3) . . ?
C121 N13 Zn1 106.5(3) . . ?
C131 N13 Zn1 107.7(3) . . ?
C212 N21 C216 119.5(5) . . ?
C212 N21 Zn2 116.6(4) . . ?
C216 N21 Zn2 123.8(4) . . ?
C226 N22 C222 118.8(5) . . ?
C226 N22 Zn2 127.2(4) . . ?
C222 N22 Zn2 113.5(4) . . ?
C221 N23 C211 113.9(5) . . ?
C221 N23 C231 120.7(5) . . ?
C211 N23 C231 109.4(6) . . ?
C221 N23 C241 94.2(6) . . ?
C211 N23 C241 116.0(6) . . ?
C231 N23 C241 28.9(5) . . ?
C221 N23 Zn2 103.9(3) . . ?
C211 N23 Zn2 106.7(3) . . ?
C231 N23 Zn2 100.2(4) . . ?
C241 N23 Zn2 121.0(6) . . ?
C316 N31 C312 119.8(5) . . ?
C316 N31 Zn3 125.6(4) . . ?
C312 N31 Zn3 114.6(4) . . ?
C322 N32 C326 115.5(5) . . ?
C322 N32 Zn3 117.1(4) . . ?
C326 N32 Zn3 127.0(4) . . ?
C311 N33 C321 113.7(5) . . ?
C311 N33 C331 112.4(4) . . ?
C321 N33 C331 111.8(4) . . ?
C311 N33 Zn3 105.4(3) . . ?
C321 N33 Zn3 104.5(3) . . ?
C331 N33 Zn3 108.4(3) . . ?
C412 N41 C416 119.7(5) . . ?
C412 N41 Zn4 116.9(3) . . ?
C416 N41 Zn4 123.4(4) . . ?
C426 N42 C422 118.3(5) . . ?
C426 N42 Zn4 126.6(4) . . ?
C422 N42 Zn4 114.8(4) . . ?
C421 N43 C411 114.0(4) . . ?
C421 N43 C431 112.5(4) . . ?
C411 N43 C431 111.5(4) . . ?
C421 N43 Zn4 105.3(3) . . ?
C411 N43 Zn4 107.0(3) . . ?
C431 N43 Zn4 105.8(3) . . ?
N13 C111 C112 110.3(5) . . ?
N13 C111 H11A 109.6 . . ?
C112 C111 H11A 109.6 . . ?
N13 C111 H11B 109.6 . . ?
C112 C111 H11B 109.6 . . ?
H11A C111 H11B 108.1 . . ?
N11 C112 C113 121.8(6) . . ?
N11 C112 C111 116.0(5) . . ?
C113 C112 C111 122.1(6) . . ?
C114 C113 C112 117.9(6) . . ?
C114 C113 H113 121.1 . . ?
C112 C113 H113 121.1 . . ?
C115 C114 C113 120.4(6) . . ?
C115 C114 H114 119.8 . . ?
C113 C114 H114 119.8 . . ?
C116 C115 C114 118.0(6) . . ?
C116 C115 H115 121.0 . . ?
C114 C115 H115 121.0 . . ?
N11 C116 C115 123.8(6) . . ?
N11 C116 H116 118.1 . . ?
C115 C116 H116 118.1 . . ?
N13 C121 C122 111.4(5) . . ?
N13 C121 H12A 109.3 . . ?
C122 C121 H12A 109.3 . . ?
N13 C121 H12B 109.3 . . ?
C122 C121 H12B 109.3 . . ?
H12A C121 H12B 108.0 . . ?
N12 C122 C123 121.6(5) . . ?
N12 C122 C121 116.7(5) . . ?
C123 C122 C121 121.6(5) . . ?
C124 C123 C122 118.9(6) . . ?
C124 C123 H123 120.6 . . ?
C122 C123 H123 120.6 . . ?
C123 C124 C125 119.1(6) . . ?
C123 C124 H124 120.5 . . ?
C125 C124 H124 120.5 . . ?
C126 C125 C124 119.1(6) . . ?
C126 C125 H125 120.4 . . ?
C124 C125 H125 120.4 . . ?
N12 C126 C125 121.6(6) . . ?
N12 C126 H126 119.2 . . ?
C125 C126 H126 119.2 . . ?
N13 C131 C132 115.9(5) . . ?
N13 C131 H13A 108.3 . . ?
C132 C131 H13A 108.3 . . ?
N13 C131 H13B 108.3 . . ?
C132 C131 H13B 108.3 . . ?
H13A C131 H13B 107.4 . . ?
C131 C132 C133 111.8(5) . . ?
C131 C132 H13C 109.3 . . ?
C133 C132 H13C 109.3 . . ?
C131 C132 H13D 109.3 . . ?
C133 C132 H13D 109.3 . . ?
H13C C132 H13D 107.9 . . ?
C134 C133 C132 110.4(5) . . ?
C134 C133 H13E 109.6 . . ?
C132 C133 H13E 109.6 . . ?
C134 C133 H13F 109.6 . . ?
C132 C133 H13F 109.6 . . ?
H13E C133 H13F 108.1 . . ?
C133 C134 C135 115.4(5) . . ?
C133 C134 H13G 108.4 . . ?
C135 C134 H13G 108.4 . . ?
C133 C134 H13H 108.4 . . ?
C135 C134 H13H 108.4 . . ?
H13G C134 H13H 107.5 . . ?
O12 C135 O11 119.7(5) . . ?
O12 C135 C134 119.2(5) . . ?
O11 C135 C134 121.1(4) . . ?
O12 C135 Zn4 60.7(3) . 1_545 ?
O11 C135 Zn4 59.0(3) . 1_545 ?
C134 C135 Zn4 177.8(4) . 1_545 ?
N23 C211 C212 111.9(5) . . ?
N23 C211 H21A 109.2 . . ?
C212 C211 H21A 109.2 . . ?
N23 C211 H21B 109.2 . . ?
C212 C211 H21B 109.2 . . ?
H21A C211 H21B 107.9 . . ?
N21 C212 C213 122.4(6) . . ?
N21 C212 C211 115.9(5) . . ?
C213 C212 C211 121.6(5) . . ?
C212 C213 C214 118.1(6) . . ?
C212 C213 H213 121.0 . . ?
C214 C213 H213 121.0 . . ?
C215 C214 C213 119.4(6) . . ?
C215 C214 H214 120.3 . . ?
C213 C214 H214 120.3 . . ?
C216 C215 C214 118.4(6) . . ?
C216 C215 H215 120.8 . . ?
C214 C215 H215 120.8 . . ?
N21 C216 C215 122.1(6) . . ?
N21 C216 H216 119.0 . . ?
C215 C216 H216 119.0 . . ?
N23 C221 C222 109.9(5) . . ?
N23 C221 H22A 109.7 . . ?
C222 C221 H22A 109.7 . . ?
N23 C221 H22B 109.7 . . ?
C222 C221 H22B 109.7 . . ?
H22A C221 H22B 108.2 . . ?
N22 C222 C223 121.6(6) . . ?
N22 C222 C221 115.6(5) . . ?
C223 C222 C221 122.9(5) . . ?
C222 C223 C224 118.9(6) . . ?
C222 C223 H223 120.6 . . ?
C224 C223 H223 120.6 . . ?
C225 C224 C223 118.4(6) . . ?
C225 C224 H224 120.8 . . ?
C223 C224 H224 120.8 . . ?
C224 C225 C226 120.2(6) . . ?
C224 C225 H225 119.9 . . ?
C226 C225 H225 119.9 . . ?
N22 C226 C225 122.1(6) . . ?
N22 C226 H226 118.9 . . ?
C225 C226 H226 118.9 . . ?
C232 C231 N23 112.0(7) . . ?
C232 C231 H23A 109.2 . . ?
N23 C231 H23A 109.2 . . ?
C232 C231 H23B 109.2 . . ?
N23 C231 H23B 109.2 . . ?
H23A C231 H23B 107.9 . . ?
C231 C232 C233 110.9(7) . . ?
C231 C232 H23C 109.5 . . ?
C233 C232 H23C 109.5 . . ?
C231 C232 H23D 109.5 . . ?
C233 C232 H23D 109.5 . . ?
H23C C232 H23D 108.0 . . ?
C232 C233 C234 109.0(7) . . ?
C232 C233 H23E 109.9 . . ?
C234 C233 H23E 109.9 . . ?
C232 C233 H23F 109.9 . . ?
C234 C233 H23F 109.9 . . ?
H23E C233 H23F 108.3 . . ?
C235 C234 C233 115.8(8) . . ?
C235 C234 H23G 108.3 . . ?
C233 C234 H23G 108.3 . . ?
C235 C234 H23H 108.3 . . ?
C233 C234 H23H 108.3 . . ?
H23G C234 H23H 107.4 . . ?
O22 C235 O21 120.6(9) . . ?
O22 C235 C234 118.3(8) . . ?
O21 C235 C234 121.1(9) . . ?
O22 C235 Zn1 60.9(5) . . ?
O21 C235 Zn1 59.7(6) . . ?
C234 C235 Zn1 179.1(7) . . ?
C235 O21 Zn1 87.4(7) . . ?
C235 O22 Zn1 88.0(6) . . ?
C242 C241 N23 110.1(9) . . ?
C242 C241 H24A 109.6 . . ?
N23 C241 H24A 109.6 . . ?
C242 C241 H24B 109.6 . . ?
N23 C241 H24B 109.6 . . ?
H24A C241 H24B 108.2 . . ?
C241 C242 C243 111.2(9) . . ?
C241 C242 H24C 109.4 . . ?
C243 C242 H24C 109.4 . . ?
C241 C242 H24D 109.4 . . ?
C243 C242 H24D 109.4 . . ?
H24C C242 H24D 108.0 . . ?
C242 C243 C244 113.7(10) . . ?
C242 C243 H24E 108.8 . . ?
C244 C243 H24E 108.8 . . ?
C242 C243 H24F 108.8 . . ?
C244 C243 H24F 108.8 . . ?
H24E C243 H24F 107.7 . . ?
C245 C244 C243 114.8(9) . . ?
C245 C244 H24G 108.6 . . ?
C243 C244 H24G 108.6 . . ?
C245 C244 H24H 108.6 . . ?
C243 C244 H24H 108.6 . . ?
H24G C244 H24H 107.5 . . ?
O25 C245 O24 118.2(10) . . ?
O25 C245 C244 120.5(10) . . ?
O24 C245 C244 121.2(10) . . ?
C245 O24 Zn1 95.4(8) . . ?
C245 O25 Zn1 89.2(7) . . ?
N33 C311 C312 111.7(5) . . ?
N33 C311 H31A 109.3 . . ?
C312 C311 H31A 109.3 . . ?
N33 C311 H31B 109.3 . . ?
C312 C311 H31B 109.3 . . ?
H31A C311 H31B 107.9 . . ?
N31 C312 C313 122.1(6) . . ?
N31 C312 C311 115.9(5) . . ?
C313 C312 C311 122.0(5) . . ?
C312 C313 C314 117.5(7) . . ?
C312 C313 H313 121.3 . . ?
C314 C313 H313 121.3 . . ?
C315 C314 C313 121.1(6) . . ?
C315 C314 H314 119.4 . . ?
C313 C314 H314 119.4 . . ?
C314 C315 C316 117.9(6) . . ?
C314 C315 H315 121.1 . . ?
C316 C315 H315 121.1 . . ?
N31 C316 C315 121.6(7) . . ?
N31 C316 H316 119.2 . . ?
C315 C316 H316 119.2 . . ?
N33 C321 C322 111.2(5) . . ?
N33 C321 H32A 109.4 . . ?
C322 C321 H32A 109.4 . . ?
N33 C321 H32B 109.4 . . ?
C322 C321 H32B 109.4 . . ?
H32A C321 H32B 108.0 . . ?
N32 C322 C323 124.6(6) . . ?
N32 C322 C321 113.2(5) . . ?
C323 C322 C321 122.1(5) . . ?
C322 C323 C324 117.5(6) . . ?
C322 C323 H323 121.2 . . ?
C324 C323 H323 121.2 . . ?
C325 C324 C323 120.0(6) . . ?
C325 C324 H324 120.0 . . ?
C323 C324 H324 120.0 . . ?
C324 C325 C326 118.8(6) . . ?
C324 C325 H325 120.6 . . ?
C326 C325 H325 120.6 . . ?
N32 C326 C325 123.4(6) . . ?
N32 C326 H326 118.3 . . ?
C325 C326 H326 118.3 . . ?
N33 C331 C332 116.1(5) . . ?
N33 C331 H33A 108.3 . . ?
C332 C331 H33A 108.3 . . ?
N33 C331 H33B 108.3 . . ?
C332 C331 H33B 108.3 . . ?
H33A C331 H33B 107.4 . . ?
C333 C332 C331 111.2(5) . . ?
C333 C332 H33C 109.4 . . ?
C331 C332 H33C 109.4 . . ?
C333 C332 H33D 109.4 . . ?
C331 C332 H33D 109.4 . . ?
H33C C332 H33D 108.0 . . ?
C334 C333 C332 111.6(5) . . ?
C334 C333 H33E 109.3 . . ?
C332 C333 H33E 109.3 . . ?
C334 C333 H33F 109.3 . . ?
C332 C333 H33F 109.3 . . ?
H33E C333 H33F 108.0 . . ?
C335 C334 C333 116.9(5) . . ?
C335 C334 H33G 108.1 . . ?
C333 C334 H33G 108.1 . . ?
C335 C334 H33H 108.1 . . ?
C333 C334 H33H 108.1 . . ?
H33G C334 H33H 107.3 . . ?
O32 C335 O31 119.4(5) . . ?
O32 C335 C334 120.5(5) . . ?
O31 C335 C334 120.1(4) . . ?
O32 C335 Zn2 62.1(3) . . ?
O31 C335 Zn2 57.3(3) . . ?
C334 C335 Zn2 175.8(4) . . ?
N43 C411 C412 111.0(4) . . ?
N43 C411 H41A 109.4 . . ?
C412 C411 H41A 109.4 . . ?
N43 C411 H41B 109.4 . . ?
C412 C411 H41B 109.4 . . ?
H41A C411 H41B 108.0 . . ?
N41 C412 C413 122.0(5) . . ?
N41 C412 C411 116.2(4) . . ?
C413 C412 C411 121.8(5) . . ?
C412 C413 C414 118.6(5) . . ?
C412 C413 H413 120.7 . . ?
C414 C413 H413 120.7 . . ?
C415 C414 C413 119.0(5) . . ?
C415 C414 H414 120.5 . . ?
C413 C414 H414 120.5 . . ?
C416 C415 C414 118.9(5) . . ?
C416 C415 H415 120.6 . . ?
C414 C415 H415 120.6 . . ?
N41 C416 C415 121.8(5) . . ?
N41 C416 H416 119.1 . . ?
C415 C416 H416 119.1 . . ?
N43 C421 C422 111.0(4) . . ?
N43 C421 H42A 109.4 . . ?
C422 C421 H42A 109.4 . . ?
N43 C421 H42B 109.4 . . ?
C422 C421 H42B 109.4 . . ?
H42A C421 H42B 108.0 . . ?
N42 C422 C423 122.5(5) . . ?
N42 C422 C421 115.3(5) . . ?
C423 C422 C421 122.2(5) . . ?
C422 C423 C424 118.1(5) . . ?
C422 C423 H423 121.0 . . ?
C424 C423 H423 121.0 . . ?
C425 C424 C423 119.7(6) . . ?
C425 C424 H424 120.1 . . ?
C423 C424 H424 120.1 . . ?
C424 C425 C426 118.6(6) . . ?
C424 C425 H425 120.7 . . ?
C426 C425 H425 120.7 . . ?
N42 C426 C425 122.7(6) . . ?
N42 C426 H426 118.7 . . ?
C425 C426 H426 118.7 . . ?
N43 C431 C432 115.9(4) . . ?
N43 C431 H43A 108.3 . . ?
C432 C431 H43A 108.3 . . ?
N43 C431 H43B 108.3 . . ?
C432 C431 H43B 108.3 . . ?
H43A C431 H43B 107.4 . . ?
C433 C432 C431 110.5(5) . . ?
C433 C432 H43C 109.5 . . ?
C431 C432 H43C 109.5 . . ?
C433 C432 H43D 109.5 . . ?
C431 C432 H43D 109.5 . . ?
H43C C432 H43D 108.1 . . ?
C434 C433 C432 110.7(5) . . ?
C434 C433 H43E 109.5 . . ?
C432 C433 H43E 109.5 . . ?
C434 C433 H43F 109.5 . . ?
C432 C433 H43F 109.5 . . ?
H43E C433 H43F 108.1 . . ?
C435 C434 C433 117.3(5) . . ?
C435 C434 H43G 108.0 . . ?
C433 C434 H43G 108.0 . . ?
C435 C434 H43H 108.0 . . ?
C433 C434 H43H 108.0 . . ?
H43G C434 H43H 107.2 . . ?
O42 C435 O41 119.5(6) . . ?
O42 C435 C434 119.6(5) . . ?
O41 C435 C434 120.9(5) . . ?
O42 C435 Zn3 62.7(3) . . ?
O41 C435 Zn3 56.8(3) . . ?
C434 C435 Zn3 177.7(4) . . ?
O61' Cl2' O64' 115.2(9) . . ?
O61' Cl2' O63' 109.3(9) . . ?
O64' Cl2' O63' 108.4(9) . . ?
O61' Cl2' O62' 110.9(9) . . ?
O64' Cl2' O62' 106.2(9) . . ?
O63' Cl2' O62' 106.3(9) . . ?

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
N21 Zn2 O31 C335 -92.9(3) . . . . ?
N22 Zn2 O31 C335 85.5(3) . . . . ?
O23 Zn2 O31 C335 178.6(3) . . . . ?
N23 Zn2 O31 C335 -7.2(11) . . . . ?
O32 Zn2 O31 C335 -1.6(3) . . . . ?
N21 Zn2 O32 C335 100.2(3) . . . . ?
O31 Zn2 O32 C335 1.6(3) . . . . ?
N22 Zn2 O32 C335 -100.4(3) . . . . ?
O23 Zn2 O32 C335 2.1(5) . . . . ?
N23 Zn2 O32 C335 -179.5(3) . . . . ?
N32 Zn3 O41 C435 90.7(4) . . . . ?
N31 Zn3 O41 C435 -87.3(4) . . . . ?
O33 Zn3 O41 C435 -179.4(3) . . . . ?
N33 Zn3 O41 C435 8.4(8) . . . . ?
O42 Zn3 O41 C435 -0.4(3) . . . . ?
N32 Zn3 O42 C435 -96.9(4) . . . . ?
N31 Zn3 O42 C435 102.6(4) . . . . ?
O33 Zn3 O42 C435 3.4(7) . . . . ?
O41 Zn3 O42 C435 0.4(3) . . . . ?
N33 Zn3 O42 C435 -177.0(4) . . . . ?
O21 Zn1 N11 C116 4.9(6) . . . . ?
O22 Zn1 N11 C116 -58.6(6) . . . . ?
O13 Zn1 N11 C116 101.4(5) . . . . ?
N12 Zn1 N11 C116 -158.1(5) . . . . ?
N13 Zn1 N11 C116 -160.8(6) . . . . ?
O24 Zn1 N11 C116 8.9(6) . . . . ?
O25 Zn1 N11 C116 -48.0(6) . . . . ?
C235 Zn1 N11 C116 -28.2(6) . . . . ?
O21 Zn1 N11 C112 -174.5(4) . . . . ?
O22 Zn1 N11 C112 122.1(4) . . . . ?
O13 Zn1 N11 C112 -77.9(4) . . . . ?
N12 Zn1 N11 C112 22.6(8) . . . . ?
N13 Zn1 N11 C112 19.9(4) . . . . ?
O24 Zn1 N11 C112 -170.4(5) . . . . ?
O25 Zn1 N11 C112 132.7(4) . . . . ?
C235 Zn1 N11 C112 152.5(4) . . . . ?
O21 Zn1 N12 C122 -177.5(5) . . . . ?
O22 Zn1 N12 C122 -113.4(4) . . . . ?
O13 Zn1 N12 C122 86.6(4) . . . . ?
N11 Zn1 N12 C122 -14.3(8) . . . . ?
N13 Zn1 N12 C122 -11.6(4) . . . . ?
O24 Zn1 N12 C122 178.7(5) . . . . ?
O25 Zn1 N12 C122 -123.8(5) . . . . ?
C235 Zn1 N12 C122 -144.3(5) . . . . ?
O21 Zn1 N12 C126 0.4(6) . . . . ?
O22 Zn1 N12 C126 64.4(5) . . . . ?
O13 Zn1 N12 C126 -95.5(5) . . . . ?
N11 Zn1 N12 C126 163.6(5) . . . . ?
N13 Zn1 N12 C126 166.2(5) . . . . ?
O24 Zn1 N12 C126 -3.5(6) . . . . ?
O25 Zn1 N12 C126 54.1(6) . . . . ?
C235 Zn1 N12 C126 33.5(6) . . . . ?
O21 Zn1 N13 C111 -130(3) . . . . ?
O22 Zn1 N13 C111 -123.0(4) . . . . ?
O13 Zn1 N13 C111 56.9(3) . . . . ?
N12 Zn1 N13 C111 146.4(4) . . . . ?
N11 Zn1 N13 C111 -34.6(3) . . . . ?
O24 Zn1 N13 C111 -124(6) . . . . ?
O25 Zn1 N13 C111 -122.0(5) . . . . ?
C235 Zn1 N13 C111 -124.2(5) . . . . ?
O21 Zn1 N13 C121 109(3) . . . . ?
O22 Zn1 N13 C121 116.8(4) . . . . ?
O13 Zn1 N13 C121 -63.3(4) . . . . ?
N12 Zn1 N13 C121 26.2(4) . . . . ?
N11 Zn1 N13 C121 -154.9(4) . . . . ?
O24 Zn1 N13 C121 116(6) . . . . ?
O25 Zn1 N13 C121 117.8(5) . . . . ?
C235 Zn1 N13 C121 115.6(6) . . . . ?
O21 Zn1 N13 C131 -10(3) . . . . ?
O22 Zn1 N13 C131 -2.5(4) . . . . ?
O13 Zn1 N13 C131 177.4(3) . . . . ?
N12 Zn1 N13 C131 -93.2(3) . . . . ?
N11 Zn1 N13 C131 85.8(3) . . . . ?
O24 Zn1 N13 C131 -4(6) . . . . ?
O25 Zn1 N13 C131 -1.5(5) . . . . ?
C235 Zn1 N13 C131 -3.7(6) . . . . ?
O31 Zn2 N21 C212 -179.6(4) . . . . ?
N22 Zn2 N21 C212 4.7(8) . . . . ?
O23 Zn2 N21 C212 -86.3(4) . . . . ?
N23 Zn2 N21 C212 11.8(4) . . . . ?
O32 Zn2 N21 C212 118.9(4) . . . . ?
C335 Zn2 N21 C212 149.0(4) . . . . ?
O31 Zn2 N21 C216 0.5(5) . . . . ?
N22 Zn2 N21 C216 -175.3(5) . . . . ?
O23 Zn2 N21 C216 93.7(5) . . . . ?
N23 Zn2 N21 C216 -168.1(5) . . . . ?
O32 Zn2 N21 C216 -61.0(5) . . . . ?
C335 Zn2 N21 C216 -31.0(5) . . . . ?
N21 Zn2 N22 C226 165.9(5) . . . . ?
O31 Zn2 N22 C226 -9.8(5) . . . . ?
O23 Zn2 N22 C226 -104.0(5) . . . . ?
N23 Zn2 N22 C226 158.7(5) . . . . ?
O32 Zn2 N22 C226 51.1(5) . . . . ?
C335 Zn2 N22 C226 21.3(5) . . . . ?
N21 Zn2 N22 C222 -6.3(7) . . . . ?
O31 Zn2 N22 C222 178.0(4) . . . . ?
O23 Zn2 N22 C222 83.8(4) . . . . ?
N23 Zn2 N22 C222 -13.5(4) . . . . ?
O32 Zn2 N22 C222 -121.0(4) . . . . ?
C335 Zn2 N22 C222 -150.9(4) . . . . ?
N21 Zn2 N23 C221 -145.3(4) . . . . ?
O31 Zn2 N23 C221 126.9(9) . . . . ?
N22 Zn2 N23 C221 31.9(3) . . . . ?
O23 Zn2 N23 C221 -58.9(4) . . . . ?
O32 Zn2 N23 C221 121.8(3) . . . . ?
C335 Zn2 N23 C221 121.4(4) . . . . ?
N21 Zn2 N23 C211 -24.6(4) . . . . ?
O31 Zn2 N23 C211 -112.5(9) . . . . ?
N22 Zn2 N23 C211 152.6(4) . . . . ?
O23 Zn2 N23 C211 61.7(4) . . . . ?
O32 Zn2 N23 C211 -117.6(4) . . . . ?
C335 Zn2 N23 C211 -117.9(4) . . . . ?
N21 Zn2 N23 C231 89.4(5) . . . . ?
O31 Zn2 N23 C231 1.5(12) . . . . ?
N22 Zn2 N23 C231 -93.5(5) . . . . ?
O23 Zn2 N23 C231 175.7(4) . . . . ?
O32 Zn2 N23 C231 -3.6(5) . . . . ?
C335 Zn2 N23 C231 -4.0(6) . . . . ?
N21 Zn2 N23 C241 111.0(6) . . . . ?
O31 Zn2 N23 C241 23.1(13) . . . . ?
N22 Zn2 N23 C241 -71.8(6) . . . . ?
O23 Zn2 N23 C241 -162.7(6) . . . . ?
O32 Zn2 N23 C241 18.0(6) . . . . ?
C335 Zn2 N23 C241 17.7(7) . . . . ?
N32 Zn3 N31 C316 -178.5(5) . . . . ?
O33 Zn3 N31 C316 95.6(5) . . . . ?
O41 Zn3 N31 C316 -4.0(6) . . . . ?
N33 Zn3 N31 C316 -167.4(6) . . . . ?
O42 Zn3 N31 C316 -64.4(5) . . . . ?
C435 Zn3 N31 C316 -35.3(6) . . . . ?
N32 Zn3 N31 C312 0.9(8) . . . . ?
O33 Zn3 N31 C312 -84.9(4) . . . . ?
O41 Zn3 N31 C312 175.4(4) . . . . ?
N33 Zn3 N31 C312 12.1(4) . . . . ?
O42 Zn3 N31 C312 115.0(4) . . . . ?
C435 Zn3 N31 C312 144.2(4) . . . . ?
N31 Zn3 N32 C322 -0.5(8) . . . . ?
O33 Zn3 N32 C322 85.6(4) . . . . ?
O41 Zn3 N32 C322 -175.1(4) . . . . ?
N33 Zn3 N32 C322 -11.7(4) . . . . ?
O42 Zn3 N32 C322 -114.3(4) . . . . ?
C435 Zn3 N32 C322 -143.9(4) . . . . ?
N31 Zn3 N32 C326 171.4(5) . . . . ?
O33 Zn3 N32 C326 -102.5(5) . . . . ?
O41 Zn3 N32 C326 -3.1(5) . . . . ?
N33 Zn3 N32 C326 160.2(5) . . . . ?
O42 Zn3 N32 C326 57.7(5) . . . . ?
C435 Zn3 N32 C326 28.1(5) . . . . ?
N32 Zn3 N33 C311 148.7(4) . . . . ?
N31 Zn3 N33 C311 -27.2(4) . . . . ?
O33 Zn3 N33 C311 61.6(4) . . . . ?
O41 Zn3 N33 C311 -126.1(6) . . . . ?
O42 Zn3 N33 C311 -118.2(4) . . . . ?
C435 Zn3 N33 C311 -120.2(4) . . . . ?
N32 Zn3 N33 C321 28.5(4) . . . . ?
N31 Zn3 N33 C321 -147.3(4) . . . . ?
O33 Zn3 N33 C321 -58.6(4) . . . . ?
O41 Zn3 N33 C321 113.8(6) . . . . ?
O42 Zn3 N33 C321 121.6(4) . . . . ?
C435 Zn3 N33 C321 119.6(4) . . . . ?
N32 Zn3 N33 C331 -90.8(4) . . . . ?
N31 Zn3 N33 C331 93.3(4) . . . . ?
O33 Zn3 N33 C331 -177.9(3) . . . . ?
O41 Zn3 N33 C331 -5.6(8) . . . . ?
O42 Zn3 N33 C331 2.3(4) . . . . ?
C435 Zn3 N33 C331 0.3(5) . . . . ?
N42 Zn4 N41 C412 6.9(7) . . . . ?
O43 Zn4 N41 C412 -90.1(4) . . . . ?
O11 Zn4 N41 C412 178.0(4) 1_565 . . . ?
O12 Zn4 N41 C412 116.7(4) 1_565 . . . ?
N43 Zn4 N41 C412 13.3(4) . . . . ?
C135 Zn4 N41 C412 146.7(4) 1_565 . . . ?
N42 Zn4 N41 C416 -173.4(5) . . . . ?
O43 Zn4 N41 C416 89.6(4) . . . . ?
O11 Zn4 N41 C416 -2.3(5) 1_565 . . . ?
O12 Zn4 N41 C416 -63.6(4) 1_565 . . . ?
N43 Zn4 N41 C416 -167.0(5) . . . . ?
C135 Zn4 N41 C416 -33.5(5) 1_565 . . . ?
N41 Zn4 N42 C426 169.0(5) . . . . ?
O43 Zn4 N42 C426 -94.5(5) . . . . ?
O11 Zn4 N42 C426 -1.9(5) 1_565 . . . ?
O12 Zn4 N42 C426 58.8(5) 1_565 . . . ?
N43 Zn4 N42 C426 162.6(5) . . . . ?
C135 Zn4 N42 C426 29.3(5) 1_565 . . . ?
N41 Zn4 N42 C422 -5.6(7) . . . . ?
O43 Zn4 N42 C422 90.9(4) . . . . ?
O11 Zn4 N42 C422 -176.5(4) 1_565 . . . ?
O12 Zn4 N42 C422 -115.8(4) 1_565 . . . ?
N43 Zn4 N42 C422 -12.0(4) . . . . ?
C135 Zn4 N42 C422 -145.3(4) 1_565 . . . ?
N41 Zn4 N43 C421 -148.3(4) . . . . ?
N42 Zn4 N43 C421 29.1(3) . . . . ?
O43 Zn4 N43 C421 -61.1(3) . . . . ?
O11 Zn4 N43 C421 130.5(6) 1_565 . . . ?
O12 Zn4 N43 C421 119.4(3) 1_565 . . . ?
C135 Zn4 N43 C421 121.4(3) 1_565 . . . ?
N41 Zn4 N43 C411 -26.6(3) . . . . ?
N42 Zn4 N43 C411 150.8(4) . . . . ?
O43 Zn4 N43 C411 60.6(4) . . . . ?
O11 Zn4 N43 C411 -107.8(6) 1_565 . . . ?
O12 Zn4 N43 C411 -118.9(4) 1_565 . . . ?
C135 Zn4 N43 C411 -116.9(4) 1_565 . . . ?
N41 Zn4 N43 C431 92.4(3) . . . . ?
N42 Zn4 N43 C431 -90.3(3) . . . . ?
O43 Zn4 N43 C431 179.6(3) . . . . ?
O11 Zn4 N43 C431 11.2(8) 1_565 . . . ?
O12 Zn4 N43 C431 0.0(4) 1_565 . . . ?
C135 Zn4 N43 C431 2.0(4) 1_565 . . . ?
C121 N13 C111 C112 159.8(4) . . . . ?
C131 N13 C111 C112 -72.7(6) . . . . ?
Zn1 N13 C111 C112 44.2(5) . . . . ?
C116 N11 C112 C113 -3.1(8) . . . . ?
Zn1 N11 C112 C113 176.3(5) . . . . ?
C116 N11 C112 C111 -179.7(5) . . . . ?
Zn1 N11 C112 C111 -0.3(6) . . . . ?
N13 C111 C112 N11 -30.9(7) . . . . ?
N13 C111 C112 C113 152.5(5) . . . . ?
N11 C112 C113 C114 0.0(9) . . . . ?
C111 C112 C113 C114 176.5(6) . . . . ?
C112 C113 C114 C115 3.1(10) . . . . ?
C113 C114 C115 C116 -3.1(10) . . . . ?
C112 N11 C116 C115 3.2(9) . . . . ?
Zn1 N11 C116 C115 -176.1(5) . . . . ?
C114 C115 C116 N11 -0.2(10) . . . . ?
C111 N13 C121 C122 -151.1(5) . . . . ?
C131 N13 C121 C122 80.5(5) . . . . ?
Zn1 N13 C121 C122 -36.5(5) . . . . ?
C126 N12 C122 C123 -2.7(9) . . . . ?
Zn1 N12 C122 C123 175.3(4) . . . . ?
C126 N12 C122 C121 175.9(5) . . . . ?
Zn1 N12 C122 C121 -6.1(6) . . . . ?
N13 C121 C122 N12 30.0(7) . . . . ?
N13 C121 C122 C123 -151.5(5) . . . . ?
N12 C122 C123 C124 6.0(9) . . . . ?
C121 C122 C123 C124 -172.5(5) . . . . ?
C122 C123 C124 C125 -4.8(9) . . . . ?
C123 C124 C125 C126 0.6(10) . . . . ?
C122 N12 C126 C125 -1.8(9) . . . . ?
Zn1 N12 C126 C125 -179.5(5) . . . . ?
C124 C125 C126 N12 2.8(10) . . . . ?
C111 N13 C131 C132 -55.1(6) . . . . ?
C121 N13 C131 C132 73.5(6) . . . . ?
Zn1 N13 C131 C132 -170.2(4) . . . . ?
N13 C131 C132 C133 -168.2(5) . . . . ?
C131 C132 C133 C134 176.7(5) . . . . ?
C132 C133 C134 C135 180.0(5) . . . . ?
Zn4 O12 C135 O11 -0.8(5) 1_545 . . . ?
Zn4 O12 C135 C134 177.5(4) 1_545 . . . ?
Zn4 O11 C135 O12 0.8(5) 1_545 . . . ?
Zn4 O11 C135 C134 -177.5(4) 1_545 . . . ?
C133 C134 C135 O12 161.7(5) . . . . ?
C133 C134 C135 O11 -20.0(7) . . . . ?
C133 C134 C135 Zn4 -110(10) . . . 1_545 ?
C221 N23 C211 C212 148.0(5) . . . . ?
C231 N23 C211 C212 -73.7(6) . . . . ?
C241 N23 C211 C212 -104.3(7) . . . . ?
Zn2 N23 C211 C212 33.9(6) . . . . ?
C216 N21 C212 C213 0.9(9) . . . . ?
Zn2 N21 C212 C213 -179.1(4) . . . . ?
C216 N21 C212 C211 -175.7(6) . . . . ?
Zn2 N21 C212 C211 4.3(7) . . . . ?
N23 C211 C212 N21 -27.0(7) . . . . ?
N23 C211 C212 C213 156.4(5) . . . . ?
N21 C212 C213 C214 -3.1(9) . . . . ?
C211 C212 C213 C214 173.3(6) . . . . ?
C212 C213 C214 C215 2.7(10) . . . . ?
C213 C214 C215 C216 -0.3(10) . . . . ?
C212 N21 C216 C215 1.8(10) . . . . ?
Zn2 N21 C216 C215 -178.3(5) . . . . ?
C214 C215 C216 N21 -2.0(11) . . . . ?
C211 N23 C221 C222 -161.3(5) . . . . ?
C231 N23 C221 C222 65.5(7) . . . . ?
C241 N23 C221 C222 77.8(7) . . . . ?
Zn2 N23 C221 C222 -45.6(5) . . . . ?
C226 N22 C222 C223 -1.4(9) . . . . ?
Zn2 N22 C222 C223 171.5(5) . . . . ?
C226 N22 C222 C221 178.1(5) . . . . ?
Zn2 N22 C222 C221 -9.0(7) . . . . ?
N23 C221 C222 N22 38.6(7) . . . . ?
N23 C221 C222 C223 -141.9(6) . . . . ?
N22 C222 C223 C224 2.0(10) . . . . ?
C221 C222 C223 C224 -177.4(6) . . . . ?
C222 C223 C224 C225 -0.6(11) . . . . ?
C223 C224 C225 C226 -1.3(11) . . . . ?
C222 N22 C226 C225 -0.6(9) . . . . ?
Zn2 N22 C226 C225 -172.4(5) . . . . ?
C224 C225 C226 N22 1.9(10) . . . . ?
C221 N23 C231 C232 60.0(9) . . . . ?
C211 N23 C231 C232 -75.0(8) . . . . ?
C241 N23 C231 C232 33.9(12) . . . . ?
Zn2 N23 C231 C232 173.1(6) . . . . ?
N23 C231 C232 C233 -173.5(7) . . . . ?
C231 C232 C233 C234 -178.3(8) . . . . ?
C232 C233 C234 C235 -174.1(10) . . . . ?
C233 C234 C235 O22 168.7(11) . . . . ?
C233 C234 C235 O21 -12(2) . . . . ?
C233 C234 C235 Zn1 -170(100) . . . . ?
O21 Zn1 C235 O22 180(2) . . . . ?
O13 Zn1 C235 O22 -179.1(6) . . . . ?
N12 Zn1 C235 O22 84.2(8) . . . . ?
N11 Zn1 C235 O22 -79.0(8) . . . . ?
N13 Zn1 C235 O22 2.3(11) . . . . ?
O24 Zn1 C235 O22 -178(2) . . . . ?
O25 Zn1 C235 O22 -3.5(13) . . . . ?
O22 Zn1 C235 O21 -180(2) . . . . ?
O13 Zn1 C235 O21 1.4(17) . . . . ?
N12 Zn1 C235 O21 -95.3(16) . . . . ?
N11 Zn1 C235 O21 101.5(16) . . . . ?
N13 Zn1 C235 O21 -177.2(16) . . . . ?
O24 Zn1 C235 O21 3(3) . . . . ?
O25 Zn1 C235 O21 177(2) . . . . ?
O21 Zn1 C235 C234 158(60) . . . . ?
O22 Zn1 C235 C234 -22(59) . . . . ?
O13 Zn1 C235 C234 159(59) . . . . ?
N12 Zn1 C235 C234 63(60) . . . . ?
N11 Zn1 C235 C234 -101(59) . . . . ?
N13 Zn1 C235 C234 -19(60) . . . . ?
O24 Zn1 C235 C234 161(60) . . . . ?
O25 Zn1 C235 C234 -25(59) . . . . ?
O22 C235 O21 Zn1 0(2) . . . . ?
C234 C235 O21 Zn1 -179.6(12) . . . . ?
O22 Zn1 O21 C235 0.3(11) . . . . ?
O13 Zn1 O21 C235 -178.9(14) . . . . ?
N12 Zn1 O21 C235 89.2(15) . . . . ?
N11 Zn1 O21 C235 -84.4(15) . . . . ?
N13 Zn1 O21 C235 8(5) . . . . ?
O24 Zn1 O21 C235 -156(24) . . . . ?
O25 Zn1 O21 C235 -1.3(10) . . . . ?
O21 C235 O22 Zn1 0(2) . . . . ?
C234 C235 O22 Zn1 179.6(11) . . . . ?
O21 Zn1 O22 C235 -0.3(12) . . . . ?
O13 Zn1 O22 C235 2.0(14) . . . . ?
N12 Zn1 O22 C235 -98.4(8) . . . . ?
N11 Zn1 O22 C235 103.3(8) . . . . ?
N13 Zn1 O22 C235 -178.3(8) . . . . ?
O24 Zn1 O22 C235 1.5(13) . . . . ?
O25 Zn1 O22 C235 7(2) . . . . ?
C221 N23 C241 C242 -179.6(10) . . . . ?
C211 N23 C241 C242 61.3(12) . . . . ?
C231 N23 C241 C242 -21.9(10) . . . . ?
Zn2 N23 C241 C242 -70.5(11) . . . . ?
N23 C241 C242 C243 172.0(10) . . . . ?
C241 C242 C243 C244 61.2(15) . . . . ?
C242 C243 C244 C245 170.7(12) . . . . ?
C243 C244 C245 O25 177.0(15) . . . . ?
C243 C244 C245 O24 -1(3) . . . . ?
O25 C245 O24 Zn1 2(3) . . . . ?
C244 C245 O24 Zn1 -179.6(13) . . . . ?
O21 Zn1 O24 C245 22(21) . . . . ?
O22 Zn1 O24 C245 -0.2(16) . . . . ?
O13 Zn1 O24 C245 180.0(19) . . . . ?
N12 Zn1 O24 C245 88.6(19) . . . . ?
N11 Zn1 O24 C245 -86.5(19) . . . . ?
N13 Zn1 O24 C245 1(7) . . . . ?
O25 Zn1 O24 C245 -1.3(14) . . . . ?
C235 Zn1 O24 C245 1.1(13) . . . . ?
O24 C245 O25 Zn1 -2(2) . . . . ?
C244 C245 O25 Zn1 179.8(14) . . . . ?
O21 Zn1 O25 C245 -0.7(14) . . . . ?
O22 Zn1 O25 C245 -173(3) . . . . ?
O13 Zn1 O25 C245 3.9(14) . . . . ?
N12 Zn1 O25 C245 -97.2(10) . . . . ?
N11 Zn1 O25 C245 103.4(10) . . . . ?
N13 Zn1 O25 C245 -178.2(10) . . . . ?
O24 Zn1 O25 C245 1.4(15) . . . . ?
C235 Zn1 O25 C245 -2.7(16) . . . . ?
C321 N33 C311 C312 151.7(5) . . . . ?
C331 N33 C311 C312 -80.0(5) . . . . ?
Zn3 N33 C311 C312 37.8(5) . . . . ?
C316 N31 C312 C313 3.7(9) . . . . ?
Zn3 N31 C312 C313 -175.8(5) . . . . ?
C316 N31 C312 C311 -174.3(6) . . . . ?
Zn3 N31 C312 C311 6.2(7) . . . . ?
N33 C311 C312 N31 -31.3(7) . . . . ?
N33 C311 C312 C313 150.7(6) . . . . ?
N31 C312 C313 C314 -3.8(10) . . . . ?
C311 C312 C313 C314 174.1(6) . . . . ?
C312 C313 C314 C315 1.2(11) . . . . ?
C313 C314 C315 C316 1.4(11) . . . . ?
C312 N31 C316 C315 -0.8(10) . . . . ?
Zn3 N31 C316 C315 178.6(5) . . . . ?
C314 C315 C316 N31 -1.7(11) . . . . ?
C311 N33 C321 C322 -155.5(4) . . . . ?
C331 N33 C321 C322 75.9(5) . . . . ?
Zn3 N33 C321 C322 -41.0(5) . . . . ?
C326 N32 C322 C323 3.2(8) . . . . ?
Zn3 N32 C322 C323 176.1(5) . . . . ?
C326 N32 C322 C321 178.7(5) . . . . ?
Zn3 N32 C322 C321 -8.4(6) . . . . ?
N33 C321 C322 N32 34.9(7) . . . . ?
N33 C321 C322 C323 -149.4(5) . . . . ?
N32 C322 C323 C324 -0.3(9) . . . . ?
C321 C322 C323 C324 -175.5(6) . . . . ?
C322 C323 C324 C325 -1.3(10) . . . . ?
C323 C324 C325 C326 -0.1(10) . . . . ?
C322 N32 C326 C325 -4.7(9) . . . . ?
Zn3 N32 C326 C325 -176.8(5) . . . . ?
C324 C325 C326 N32 3.3(10) . . . . ?
C311 N33 C331 C332 -66.3(6) . . . . ?
C321 N33 C331 C332 63.0(6) . . . . ?
Zn3 N33 C331 C332 177.7(4) . . . . ?
N33 C331 C332 C333 -177.7(5) . . . . ?
C331 C332 C333 C334 -171.3(5) . . . . ?
C332 C333 C334 C335 -176.5(5) . . . . ?
Zn2 O32 C335 O31 -2.7(5) . . . . ?
Zn2 O32 C335 C334 176.2(5) . . . . ?
Zn2 O31 C335 O32 2.8(5) . . . . ?
Zn2 O31 C335 C334 -176.1(5) . . . . ?
C333 C334 C335 O32 172.6(5) . . . . ?
C333 C334 C335 O31 -8.5(8) . . . . ?
C333 C334 C335 Zn2 -60(5) . . . . ?
N21 Zn2 C335 O32 -84.2(3) . . . . ?
O31 Zn2 C335 O32 -177.2(5) . . . . ?
N22 Zn2 C335 O32 82.7(3) . . . . ?
O23 Zn2 C335 O32 -178.9(3) . . . . ?
N23 Zn2 C335 O32 0.7(5) . . . . ?
N21 Zn2 C335 O31 93.0(3) . . . . ?
N22 Zn2 C335 O31 -100.1(3) . . . . ?
O23 Zn2 C335 O31 -1.7(4) . . . . ?
N23 Zn2 C335 O31 177.9(3) . . . . ?
O32 Zn2 C335 O31 177.2(5) . . . . ?
N21 Zn2 C335 C334 147(5) . . . . ?
O31 Zn2 C335 C334 54(5) . . . . ?
N22 Zn2 C335 C334 -46(5) . . . . ?
O23 Zn2 C335 C334 52(5) . . . . ?
N23 Zn2 C335 C334 -128(5) . . . . ?
O32 Zn2 C335 C334 -129(5) . . . . ?
C421 N43 C411 C412 152.0(4) . . . . ?
C431 N43 C411 C412 -79.3(5) . . . . ?
Zn4 N43 C411 C412 36.0(5) . . . . ?
C416 N41 C412 C413 1.1(8) . . . . ?
Zn4 N41 C412 C413 -179.2(4) . . . . ?
C416 N41 C412 C411 -176.1(5) . . . . ?
Zn4 N41 C412 C411 3.6(6) . . . . ?
N43 C411 C412 N41 -27.9(7) . . . . ?
N43 C411 C412 C413 154.9(5) . . . . ?
N41 C412 C413 C414 -2.6(9) . . . . ?
C411 C412 C413 C414 174.5(5) . . . . ?
C412 C413 C414 C415 2.6(9) . . . . ?
C413 C414 C415 C416 -1.2(9) . . . . ?
C412 N41 C416 C415 0.4(9) . . . . ?
Zn4 N41 C416 C415 -179.3(4) . . . . ?
C414 C415 C416 N41 -0.3(9) . . . . ?
C411 N43 C421 C422 -158.5(4) . . . . ?
C431 N43 C421 C422 73.3(5) . . . . ?
Zn4 N43 C421 C422 -41.5(5) . . . . ?
C426 N42 C422 C423 -2.4(9) . . . . ?
Zn4 N42 C422 C423 172.7(4) . . . . ?
C426 N42 C422 C421 176.8(5) . . . . ?
Zn4 N42 C422 C421 -8.1(6) . . . . ?
N43 C421 C422 N42 35.1(7) . . . . ?
N43 C421 C422 C423 -145.7(5) . . . . ?
N42 C422 C423 C424 1.6(9) . . . . ?
C421 C422 C423 C424 -177.5(5) . . . . ?
C422 C423 C424 C425 0.1(9) . . . . ?
C423 C424 C425 C426 -1.0(10) . . . . ?
C422 N42 C426 C425 1.5(9) . . . . ?
Zn4 N42 C426 C425 -172.9(5) . . . . ?
C424 C425 C426 N42 0.2(10) . . . . ?
C421 N43 C431 C432 59.5(6) . . . . ?
C411 N43 C431 C432 -70.1(6) . . . . ?
Zn4 N43 C431 C432 173.9(4) . . . . ?
N43 C431 C432 C433 -179.2(5) . . . . ?
C431 C432 C433 C434 173.9(5) . . . . ?
C432 C433 C434 C435 177.0(5) . . . . ?
Zn3 O42 C435 O41 -0.7(5) . . . . ?
Zn3 O42 C435 C434 -179.8(5) . . . . ?
Zn3 O41 C435 O42 0.7(6) . . . . ?
Zn3 O41 C435 C434 179.8(5) . . . . ?
C433 C434 C435 O42 -172.7(5) . . . . ?
C433 C434 C435 O41 8.2(9) . . . . ?
C433 C434 C435 Zn3 12(11) . . . . ?
N32 Zn3 C435 O42 86.7(3) . . . . ?
N31 Zn3 C435 O42 -80.6(4) . . . . ?
O33 Zn3 C435 O42 -178.5(3) . . . . ?
O41 Zn3 C435 O42 -179.3(6) . . . . ?
N33 Zn3 C435 O42 3.9(5) . . . . ?
N32 Zn3 C435 O41 -94.1(3) . . . . ?
N31 Zn3 C435 O41 98.6(3) . . . . ?
O33 Zn3 C435 O41 0.8(4) . . . . ?
N33 Zn3 C435 O41 -176.8(3) . . . . ?
O42 Zn3 C435 O41 179.3(6) . . . . ?
N32 Zn3 C435 C434 -98(11) . . . . ?
N31 Zn3 C435 C434 95(11) . . . . ?
O33 Zn3 C435 C434 -3(11) . . . . ?
O41 Zn3 C435 C434 -4(11) . . . . ?
N33 Zn3 C435 C434 179(100) . . . . ?
O42 Zn3 C435 C434 175(100) . . . . ?


# start Validation Reply Form
_vrf_PLAT306_nl_kr12             
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O92 Check 
RESPONSE: The hydrogens of the lattice water (O91, O92) could not be clearly 
located from the difference Fourier map and have been omitted from the model.
;
_vrf_PLAT430_nl_kr12             
;
PROBLEM: Short Inter D...A Contact  O13    ..  O64     ..       2.78 Ang.  
RESPONSE: These close contacts are typical for O---H2O with a hydrogen 
bonding interaction.
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol/water'
####################################################################### 
# 
# 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_3_Zn-C5

_database_code_depnum_ccdc_archive 'CCDC 1037289'
_audit_update_record             
;
2015-02-22 deposited with the CCDC.
2015-03-09 downloaded from the CCDC.
;

_audit_block_code                nl_kr5
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H24 N3 O3 Zn 1+, Cl O4 1-'
_chemical_formula_sum            'C18 H24 Cl N3 O7 Zn'
_chemical_formula_weight         495.22

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   15.7557(10)
_cell_length_b                   15.1427(9)
_cell_length_c                   16.8380(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4017.3(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    9249
_cell_measurement_theta_min      2.2232
_cell_measurement_theta_max      29.9793

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.35
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2048
_exptl_absorpt_coefficient_mu    1.403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5124
_exptl_absorpt_correction_T_max  0.6394
_exptl_absorpt_process_details   
;
SADABS (Bruker, 2008)
;

_exptl_crystal_preparation       
;
Crystals were grown by slow diffusion of a methanolic solution of the 
carboxylic acid ligand into an aqueous Zn(II) perchlorate solution 
at room temperature.
;

_diffrn_crystal_treatment        
; 
Crystal was attached with Paratone N oil to a 0.3 mm CryoLoop supported 
in a copper mounting pin, then quenched in a cold nitrogen gas from a gas
stream from an Oxford Cryosystems Cryostream.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa X8 ApexII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            86630
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.74
_diffrn_reflns_theta_max         30.54
_reflns_number_total             6140
_reflns_number_gt                4899
_reflns_threshold_expression     >2sigma(I)
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996

_computing_data_collection       'APEX2 (Bruker, 2011)'
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2008)'
_computing_publication_material  'enCIFer (CCDC, 2014)'

_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.

The asymmetric unit contains one Zn coordination polymer monomer, a 
perchlorate anion, but no solvent.
The hydrogen atoms of the aqua ligand were located from the difference 
Fourier map and their coordinates were refined with O-H (0.84 Å) 
and H...H (1.33 Å) restraints, and Uiso(H) = 1.5Ueq(O).

DFIX 0.84 0.001 O3 H31 O3 H32
DFIX 1.33 0.002 H31 H32
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0437P)²+2.7276P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6140
_refine_ls_number_parameters     277
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0309
_refine_ls_wR_factor_ref         0.0877
_refine_ls_wR_factor_gt          0.0807
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.076

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.483612(12) 0.457102(11) 0.355376(11) 0.01483(6) Uani 1 1 d . . .
Cl1 Cl 0.19454(3) 0.59205(3) 0.46838(3) 0.02173(9) Uani 1 1 d . . .
O1 O 0.51287(7) 0.11710(7) -0.04312(7) 0.0173(2) Uani 1 1 d . . .
O2 O 0.54857(8) 0.17609(8) -0.15707(7) 0.0200(2) Uani 1 1 d . . .
O3 O 0.41318(8) 0.55915(8) 0.41038(7) 0.0199(2) Uani 1 1 d D . .
O11 O 0.23731(9) 0.53250(10) 0.41466(9) 0.0341(3) Uani 1 1 d . . .
O12 O 0.15567(11) 0.54089(11) 0.53007(10) 0.0405(4) Uani 1 1 d . . .
O13 O 0.25621(10) 0.65084(10) 0.50210(10) 0.0392(4) Uani 1 1 d . . .
O14 O 0.13104(9) 0.64087(10) 0.42632(10) 0.0363(3) Uani 1 1 d . . .
N1 N 0.36802(9) 0.40168(9) 0.32268(8) 0.0170(3) Uani 1 1 d . . .
N2 N 0.58442(9) 0.54621(8) 0.35808(8) 0.0166(3) Uani 1 1 d . . .
N3 N 0.46664(9) 0.52250(9) 0.24020(8) 0.0168(3) Uani 1 1 d . . .
C11 C 0.37444(11) 0.51928(11) 0.22361(10) 0.0199(3) Uani 1 1 d . . .
H11A H 0.3655 0.5196 0.1654 0.024 Uiso 1 1 calc R . .
H11B H 0.3473 0.5729 0.2457 0.024 Uiso 1 1 calc R . .
C12 C 0.33189(11) 0.43819(11) 0.25869(10) 0.0186(3) Uani 1 1 d . . .
C13 C 0.25529(12) 0.40655(12) 0.22894(11) 0.0242(4) Uani 1 1 d . . .
H13 H 0.2313 0.4314 0.1822 0.029 Uiso 1 1 calc R . .
C14 C 0.21440(12) 0.33841(13) 0.26827(12) 0.0260(4) Uani 1 1 d . . .
H14 H 0.1616 0.3166 0.2494 0.031 Uiso 1 1 calc R . .
C15 C 0.25141(12) 0.30232(12) 0.33554(12) 0.0245(4) Uani 1 1 d . . .
H15 H 0.2242 0.2561 0.3639 0.029 Uiso 1 1 calc R . .
C16 C 0.32876(11) 0.33518(11) 0.36032(10) 0.0201(3) Uani 1 1 d . . .
H16 H 0.3551 0.3098 0.4056 0.024 Uiso 1 1 calc R . .
C21 C 0.49666(12) 0.61415(10) 0.25565(11) 0.0197(3) Uani 1 1 d . . .
H21A H 0.4505 0.6484 0.2810 0.024 Uiso 1 1 calc R . .
H21B H 0.5107 0.6430 0.2046 0.024 Uiso 1 1 calc R . .
C22 C 0.57409(11) 0.61513(10) 0.30899(10) 0.0182(3) Uani 1 1 d . . .
C23 C 0.62839(12) 0.68715(11) 0.31103(11) 0.0240(4) Uani 1 1 d . . .
H23 H 0.6211 0.7347 0.2749 0.029 Uiso 1 1 calc R . .
C24 C 0.69324(13) 0.68893(12) 0.36632(12) 0.0266(4) Uani 1 1 d . . .
H24 H 0.7302 0.7384 0.3694 0.032 Uiso 1 1 calc R . .
C25 C 0.70370(12) 0.61808(11) 0.41702(11) 0.0225(3) Uani 1 1 d . . .
H25 H 0.7481 0.6176 0.4552 0.027 Uiso 1 1 calc R . .
C26 C 0.64806(11) 0.54782(10) 0.41084(10) 0.0190(3) Uani 1 1 d . . .
H26 H 0.6552 0.4988 0.4454 0.023 Uiso 1 1 calc R . .
C31 C 0.51728(11) 0.48743(11) 0.17274(10) 0.0185(3) Uani 1 1 d . . .
H31A H 0.5782 0.4921 0.1866 0.022 Uiso 1 1 calc R . .
H31B H 0.5073 0.5256 0.1259 0.022 Uiso 1 1 calc R . .
C32 C 0.49868(11) 0.39212(10) 0.14930(10) 0.0175(3) Uani 1 1 d . . .
H32A H 0.5184 0.3515 0.1915 0.021 Uiso 1 1 calc R . .
H32B H 0.4368 0.3837 0.1423 0.021 Uiso 1 1 calc R . .
C33 C 0.54474(11) 0.37201(10) 0.07177(10) 0.0174(3) Uani 1 1 d . . .
H33A H 0.6065 0.3793 0.0802 0.021 Uiso 1 1 calc R . .
H33B H 0.5269 0.4155 0.0311 0.021 Uiso 1 1 calc R . .
C34 C 0.52781(11) 0.27911(10) 0.04036(10) 0.0173(3) Uani 1 1 d . . .
H34A H 0.5504 0.2352 0.0784 0.021 Uiso 1 1 calc R . .
H34B H 0.4658 0.2697 0.0358 0.021 Uiso 1 1 calc R . .
C35 C 0.56921(11) 0.26520(10) -0.04062(10) 0.0168(3) Uani 1 1 d . . .
H35A H 0.5555 0.3165 -0.0748 0.020 Uiso 1 1 calc R . .
H35B H 0.6316 0.2641 -0.0335 0.020 Uiso 1 1 calc R . .
C36 C 0.54274(10) 0.18204(10) -0.08322(10) 0.0150(3) Uani 1 1 d . . .
H31 H 0.4334(9) 0.5825(13) 0.4515(6) 0.022 Uiso 1 1 d D . .
H32 H 0.3611(3) 0.5536(13) 0.4198(10) 0.022 Uiso 1 1 d D . .


_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 N1 2.0795(14) . ?
Zn1 N2 2.0847(14) . ?
Zn1 O1 2.0968(12) 8_566 ?
Zn1 O3 2.1159(12) . ?
Zn1 N3 2.1939(14) . ?
Zn1 O2 2.2714(12) 8_566 ?
Zn1 C36 2.5252(16) 8_566 ?
Cl1 O14 1.4315(15) . ?
Cl1 O12 1.4333(16) . ?
Cl1 O13 1.4349(15) . ?
Cl1 O11 1.4441(14) . ?
O1 C36 1.2824(19) . ?
O1 Zn1 2.0967(12) 8_565 ?
O2 C36 1.2502(19) . ?
O2 Zn1 2.2714(12) 8_565 ?
O3 H31 0.8398(10) . ?
O3 H32 0.8397(10) . ?
N1 C12 1.338(2) . ?
N1 C16 1.341(2) . ?
N2 C26 1.340(2) . ?
N2 C22 1.341(2) . ?
N3 C11 1.480(2) . ?
N3 C31 1.486(2) . ?
N3 C21 1.489(2) . ?
C11 C12 1.519(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.392(2) . ?
C13 C14 1.385(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C22 1.515(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.387(2) . ?
C23 C24 1.383(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.381(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C32 1.525(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.524(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.526(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.526(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.508(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 Zn1 2.5252(16) 8_565 ?

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
N1 Zn1 N2 159.12(5) . . ?
N1 Zn1 O1 101.08(5) . 8_566 ?
N2 Zn1 O1 99.30(5) . 8_566 ?
N1 Zn1 O3 87.21(5) . . ?
N2 Zn1 O3 85.26(5) . . ?
O1 Zn1 O3 98.62(5) 8_566 . ?
N1 Zn1 N3 80.87(5) . . ?
N2 Zn1 N3 79.63(5) . . ?
O1 Zn1 N3 171.60(5) 8_566 . ?
O3 Zn1 N3 89.62(5) . . ?
N1 Zn1 O2 90.68(5) . 8_566 ?
N2 Zn1 O2 103.50(5) . 8_566 ?
O1 Zn1 O2 60.02(4) 8_566 8_566 ?
O3 Zn1 O2 157.70(5) . 8_566 ?
N3 Zn1 O2 111.97(5) . 8_566 ?
N1 Zn1 C36 95.44(5) . 8_566 ?
N2 Zn1 C36 104.48(5) . 8_566 ?
O1 Zn1 C36 30.45(5) 8_566 8_566 ?
O3 Zn1 C36 128.58(5) . 8_566 ?
N3 Zn1 C36 141.59(5) . 8_566 ?
O2 Zn1 C36 29.62(5) 8_566 8_566 ?
O14 Cl1 O12 109.82(10) . . ?
O14 Cl1 O13 110.41(10) . . ?
O12 Cl1 O13 109.76(11) . . ?
O14 Cl1 O11 109.79(10) . . ?
O12 Cl1 O11 108.41(10) . . ?
O13 Cl1 O11 108.62(9) . . ?
C36 O1 Zn1 93.58(10) . 8_565 ?
C36 O2 Zn1 86.51(10) . 8_565 ?
Zn1 O3 H31 118.0(13) . . ?
Zn1 O3 H32 121.5(12) . . ?
H31 O3 H32 104.8(3) . . ?
C12 N1 C16 119.64(15) . . ?
C12 N1 Zn1 114.78(11) . . ?
C16 N1 Zn1 125.58(11) . . ?
C26 N2 C22 119.04(14) . . ?
C26 N2 Zn1 126.61(11) . . ?
C22 N2 Zn1 113.44(11) . . ?
C11 N3 C31 111.77(13) . . ?
C11 N3 C21 112.05(13) . . ?
C31 N3 C21 107.22(13) . . ?
C11 N3 Zn1 105.76(10) . . ?
C31 N3 Zn1 116.67(10) . . ?
C21 N3 Zn1 103.15(10) . . ?
N3 C11 C12 112.74(13) . . ?
N3 C11 H11A 109.0 . . ?
C12 C11 H11A 109.0 . . ?
N3 C11 H11B 109.0 . . ?
C12 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
N1 C12 C13 121.10(16) . . ?
N1 C12 C11 117.35(15) . . ?
C13 C12 C11 121.41(15) . . ?
C14 C13 C12 119.19(17) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C15 119.25(17) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C16 C15 C14 118.43(17) . . ?
C16 C15 H15 120.8 . . ?
C14 C15 H15 120.8 . . ?
N1 C16 C15 122.33(17) . . ?
N1 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
N3 C21 C22 111.62(13) . . ?
N3 C21 H21A 109.3 . . ?
C22 C21 H21A 109.3 . . ?
N3 C21 H21B 109.3 . . ?
C22 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
N2 C22 C23 121.46(16) . . ?
N2 C22 C21 117.10(14) . . ?
C23 C22 C21 121.28(15) . . ?
C24 C23 C22 119.21(16) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C25 C24 C23 119.29(17) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C26 118.41(17) . . ?
C24 C25 H25 120.8 . . ?
C26 C25 H25 120.8 . . ?
N2 C26 C25 122.57(16) . . ?
N2 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
N3 C31 C32 115.65(14) . . ?
N3 C31 H31A 108.4 . . ?
C32 C31 H31A 108.4 . . ?
N3 C31 H31B 108.4 . . ?
C32 C31 H31B 108.4 . . ?
H31A C31 H31B 107.4 . . ?
C33 C32 C31 108.62(14) . . ?
C33 C32 H32A 110.0 . . ?
C31 C32 H32A 110.0 . . ?
C33 C32 H32B 110.0 . . ?
C31 C32 H32B 110.0 . . ?
H32A C32 H32B 108.3 . . ?
C32 C33 C34 113.43(14) . . ?
C32 C33 H33A 108.9 . . ?
C34 C33 H33A 108.9 . . ?
C32 C33 H33B 108.9 . . ?
C34 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
C35 C34 C33 111.22(13) . . ?
C35 C34 H34A 109.4 . . ?
C33 C34 H34A 109.4 . . ?
C35 C34 H34B 109.4 . . ?
C33 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
C36 C35 C34 114.96(13) . . ?
C36 C35 H35A 108.5 . . ?
C34 C35 H35A 108.5 . . ?
C36 C35 H35B 108.5 . . ?
C34 C35 H35B 108.5 . . ?
H35A C35 H35B 107.5 . . ?
O2 C36 O1 119.70(14) . . ?
O2 C36 C35 120.86(14) . . ?
O1 C36 C35 119.44(14) . . ?
O2 C36 Zn1 63.88(9) . 8_565 ?
O1 C36 Zn1 55.97(8) . 8_565 ?
C35 C36 Zn1 173.49(12) . 8_565 ?

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
N2 Zn1 N1 C12 11.5(2) . . . . ?
O1 Zn1 N1 C12 178.59(11) 8_566 . . . ?
O3 Zn1 N1 C12 80.35(11) . . . . ?
N3 Zn1 N1 C12 -9.71(11) . . . . ?
O2 Zn1 N1 C12 -121.86(11) 8_566 . . . ?
C36 Zn1 N1 C12 -151.15(11) 8_566 . . . ?
N2 Zn1 N1 C16 -167.96(14) . . . . ?
O1 Zn1 N1 C16 -0.82(14) 8_566 . . . ?
O3 Zn1 N1 C16 -99.06(14) . . . . ?
N3 Zn1 N1 C16 170.88(14) . . . . ?
O2 Zn1 N1 C16 58.73(14) 8_566 . . . ?
C36 Zn1 N1 C16 29.44(14) 8_566 . . . ?
N1 Zn1 N2 C26 169.19(14) . . . . ?
O1 Zn1 N2 C26 1.98(14) 8_566 . . . ?
O3 Zn1 N2 C26 99.96(14) . . . . ?
N3 Zn1 N2 C26 -169.56(15) . . . . ?
O2 Zn1 N2 C26 -59.24(14) 8_566 . . . ?
C36 Zn1 N2 C26 -28.71(15) 8_566 . . . ?
N1 Zn1 N2 C22 0.3(2) . . . . ?
O1 Zn1 N2 C22 -166.87(11) 8_566 . . . ?
O3 Zn1 N2 C22 -68.89(11) . . . . ?
N3 Zn1 N2 C22 21.58(11) . . . . ?
O2 Zn1 N2 C22 131.90(11) 8_566 . . . ?
C36 Zn1 N2 C22 162.43(11) 8_566 . . . ?
N1 Zn1 N3 C11 22.20(10) . . . . ?
N2 Zn1 N3 C11 -150.28(10) . . . . ?
O1 Zn1 N3 C11 126.3(3) 8_566 . . . ?
O3 Zn1 N3 C11 -65.03(10) . . . . ?
O2 Zn1 N3 C11 109.23(10) 8_566 . . . ?
C36 Zn1 N3 C11 109.44(11) 8_566 . . . ?
N1 Zn1 N3 C31 -102.76(12) . . . . ?
N2 Zn1 N3 C31 84.76(12) . . . . ?
O1 Zn1 N3 C31 1.4(4) 8_566 . . . ?
O3 Zn1 N3 C31 170.01(11) . . . . ?
O2 Zn1 N3 C31 -15.73(13) 8_566 . . . ?
C36 Zn1 N3 C31 -15.52(16) 8_566 . . . ?
N1 Zn1 N3 C21 140.01(11) . . . . ?
N2 Zn1 N3 C21 -32.47(10) . . . . ?
O1 Zn1 N3 C21 -115.9(3) 8_566 . . . ?
O3 Zn1 N3 C21 52.78(10) . . . . ?
O2 Zn1 N3 C21 -132.96(10) 8_566 . . . ?
C36 Zn1 N3 C21 -132.75(10) 8_566 . . . ?
C31 N3 C11 C12 96.84(16) . . . . ?
C21 N3 C11 C12 -142.78(14) . . . . ?
Zn1 N3 C11 C12 -31.10(15) . . . . ?
C16 N1 C12 C13 -2.0(2) . . . . ?
Zn1 N1 C12 C13 178.57(13) . . . . ?
C16 N1 C12 C11 173.76(15) . . . . ?
Zn1 N1 C12 C11 -5.68(18) . . . . ?
N3 C11 C12 N1 26.4(2) . . . . ?
N3 C11 C12 C13 -157.83(15) . . . . ?
N1 C12 C13 C14 2.6(3) . . . . ?
C11 C12 C13 C14 -173.02(16) . . . . ?
C12 C13 C14 C15 -1.1(3) . . . . ?
C13 C14 C15 C16 -0.8(3) . . . . ?
C12 N1 C16 C15 -0.1(2) . . . . ?
Zn1 N1 C16 C15 179.32(13) . . . . ?
C14 C15 C16 N1 1.5(3) . . . . ?
C11 N3 C21 C22 152.50(14) . . . . ?
C31 N3 C21 C22 -84.52(16) . . . . ?
Zn1 N3 C21 C22 39.19(15) . . . . ?
C26 N2 C22 C23 0.9(2) . . . . ?
Zn1 N2 C22 C23 170.64(13) . . . . ?
C26 N2 C22 C21 -174.53(15) . . . . ?
Zn1 N2 C22 C21 -4.75(18) . . . . ?
N3 C21 C22 N2 -25.5(2) . . . . ?
N3 C21 C22 C23 159.06(16) . . . . ?
N2 C22 C23 C24 -1.7(3) . . . . ?
C21 C22 C23 C24 173.47(17) . . . . ?
C22 C23 C24 C25 1.5(3) . . . . ?
C23 C24 C25 C26 -0.5(3) . . . . ?
C22 N2 C26 C25 0.2(3) . . . . ?
Zn1 N2 C26 C25 -168.08(13) . . . . ?
C24 C25 C26 N2 -0.4(3) . . . . ?
C11 N3 C31 C32 -59.15(18) . . . . ?
C21 N3 C31 C32 177.69(14) . . . . ?
Zn1 N3 C31 C32 62.71(17) . . . . ?
N3 C31 C32 C33 170.80(14) . . . . ?
C31 C32 C33 C34 -177.58(14) . . . . ?
C32 C33 C34 C35 175.17(14) . . . . ?
C33 C34 C35 C36 -169.14(14) . . . . ?
Zn1 O2 C36 O1 4.20(15) 8_565 . . . ?
Zn1 O2 C36 C35 -174.91(14) 8_565 . . . ?
Zn1 O1 C36 O2 -4.55(16) 8_565 . . . ?
Zn1 O1 C36 C35 174.57(13) 8_565 . . . ?
C34 C35 C36 O2 156.49(15) . . . . ?
C34 C35 C36 O1 -22.6(2) . . . . ?
C34 C35 C36 Zn1 21.1(11) . . . 8_565 ?
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol/water'
####################################################################### 
# 
# 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_4_Cu-C3

_database_code_depnum_ccdc_archive 'CCDC 1037290'
_audit_update_record             
;
2015-02-22 deposited with the CCDC.
2015-03-09 downloaded from the CCDC.
;

_audit_block_code                nl_kr10
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H18 Cu N3 O2 1+, Cl O4 1-, C H4 O'
_chemical_formula_sum            'C17 H22 Cl Cu N3 O7'
_chemical_formula_weight         479.37

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

loop_
_symmetry_equiv_pos_as_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                   10.3751(3)
_cell_length_b                   8.3150(3)
_cell_length_c                   23.5131(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.275(4)
_cell_angle_gamma                90.00
_cell_volume                     1982.08(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    7518
_cell_measurement_theta_min      3.151
_cell_measurement_theta_max      28.423

_exptl_crystal_description       needle
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             988
_exptl_absorpt_coefficient_mu    1.282
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6023
_exptl_absorpt_correction_T_max  0.9626
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies, Version 1.171.36.28.
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_crystal_preparation       
;
Crystals were grown by slow diffusion of a methanolic solution of the 
carboxylic acid ligand into an aqueous Cu(II) perchlorate solution 
at room temperature.
;

_diffrn_crystal_treatment        
; 
Crystal was attached with Paratone N oil to a 0.3 mm CryoLoop supported 
in a copper mounting pin, then quenched in a cold nitrogen gas from a gas
stream from an Oxford Cryosystems Cryostream.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1725
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19827
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.17
_diffrn_reflns_theta_max         28.71
_reflns_number_total             4477
_reflns_number_gt                3726
_reflns_threshold_expression     >2sigma(I)
_diffrn_measured_fraction_theta_max 0.875
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997

_computing_data_collection       'CrysAlisPro (Agilent, V 1.171.36.28)'
_computing_cell_refinement       'CrysAlisPro (Agilent, V 1.171.36.28)'
_computing_data_reduction        'CrysAlisPro (Agilent, V 1.171.36.28)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2008)'
_computing_publication_material  'enCIFer (CCDC, 2014)'

_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. 

The perchlorate anion appeared to be rotationally disordered and was modelled 
over two orientations at a single site, refining to 0.77/0.23 occupancies. 
The lattice also contains a disordered molecule of methanol which was 
modelled over two orientations at a single site, refining to 0.55/0.45 
occupancies. SADI, EADP and some ISOR restraints were applied within both 
the disordered perchlorate and methanol moieties. The largest residual 
electron density peaks are close to the disordered perchlorate.

SIMU 0.04 0.08 0.9
ISOR 0.004 0.008 O11 O12 O13 O14 O11' O12' O13' O14'
ISOR 0.004 0.008 O91 O92 C91 C92
SADI CL1 O11 CL1 O12 CL1 O13 CL1 O14 CL1' O11' CL1' O12' CL1' O13' CL1' O14'
SADI O11 O12 O11 O13 O11 O14 O12 O13 O12 O14 O13 O14
SADI O11' O12' O11' O13' O11' O14' O12' O13' O12' O14' O13' O14'
SADI C91 O91 C92 O92
EADP C91 C92
EADP O91 O92
EADP CL1 CL1'
EADP O11 O12 O13 O14 O11' O12' O13' O14'
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0616P)²+7.5544P] 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_extinction_coef       ?
_refine_ls_number_reflns         4477
_refine_ls_number_parameters     270
_refine_ls_number_restraints     161
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0562
_refine_ls_wR_factor_ref         0.1534
_refine_ls_wR_factor_gt          0.1456
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.256
_refine_diff_density_min         -1.214
_refine_diff_density_rms         0.110

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.67590(4) 0.09453(6) 0.24726(2) 0.01763(15) Uani 1 1 d . . .
Cl1 Cl 0.3123(2) 0.7093(2) 0.08885(9) 0.0294(4) Uani 0.77 1 d PDU A 1
O1 O 0.6332(2) -0.4283(3) 0.25115(12) 0.0201(6) Uani 1 1 d . . .
O2 O 0.6620(2) -0.1656(3) 0.25628(12) 0.0218(6) Uani 1 1 d . . .
O11 O 0.2598(8) 0.6272(9) 0.1322(3) 0.0571(7) Uani 0.77 1 d PDU A 1
O12 O 0.3397(6) 0.5926(7) 0.0469(2) 0.0571(7) Uani 0.77 1 d PDU A 1
O13 O 0.2216(5) 0.8240(7) 0.0597(2) 0.0571(7) Uani 0.77 1 d PDU A 1
O14 O 0.4336(5) 0.7849(7) 0.1139(2) 0.0571(7) Uani 0.77 1 d PDU A 1
O91 O 0.1603(9) 0.1505(13) 0.0996(5) 0.068(2) Uani 0.55 1 d PDU B 1
H91 H 0.1904 0.0862 0.0781 0.081 Uiso 0.55 1 calc PR B 1
O92 O 0.1374(12) 0.0776(16) 0.1192(5) 0.068(2) Uani 0.45 1 d PDU C 2
H92 H 0.1725 0.0005 0.1051 0.081 Uiso 0.45 1 calc PR C 2
N2 N 0.6266(3) 0.1127(4) 0.16121(15) 0.0228(7) Uani 1 1 d . . .
N1 N 0.6919(3) 0.1341(4) 0.33137(15) 0.0219(7) Uani 1 1 d . . .
N3 N 0.4840(3) 0.1602(4) 0.24168(14) 0.0202(7) Uani 1 1 d . . .
C21 C 0.4521(4) 0.2647(5) 0.18899(18) 0.0257(9) Uani 1 1 d . . .
H21A H 0.4849 0.3751 0.1990 0.031 Uiso 1 1 calc R . .
H21B H 0.3553 0.2700 0.1747 0.031 Uiso 1 1 calc R . .
C22 C 0.5155(4) 0.1973(5) 0.14218(18) 0.0244(8) Uani 1 1 d . . .
C23 C 0.4688(4) 0.2277(6) 0.08295(19) 0.0310(10) Uani 1 1 d . . .
H23 H 0.3892 0.2859 0.0700 0.037 Uiso 1 1 calc R . .
C24 C 0.5390(5) 0.1727(6) 0.0438(2) 0.0355(10) Uani 1 1 d . . .
H24 H 0.5098 0.1946 0.0034 0.043 Uiso 1 1 calc R . .
C25 C 0.6539(4) 0.0842(6) 0.0637(2) 0.0323(10) Uani 1 1 d . . .
H25 H 0.7038 0.0444 0.0372 0.039 Uiso 1 1 calc R . .
C26 C 0.6932(4) 0.0559(5) 0.12221(19) 0.0271(9) Uani 1 1 d . . .
H26 H 0.7705 -0.0062 0.1358 0.032 Uiso 1 1 calc R . .
C11 C 0.4756(4) 0.2496(5) 0.29569(18) 0.0235(8) Uani 1 1 d . . .
H11A H 0.3886 0.2300 0.3053 0.028 Uiso 1 1 calc R . .
H11B H 0.4839 0.3664 0.2892 0.028 Uiso 1 1 calc R . .
C12 C 0.5840(4) 0.1962(5) 0.34599(18) 0.0239(8) Uani 1 1 d . . .
C13 C 0.5745(4) 0.2105(6) 0.4038(2) 0.0355(11) Uani 1 1 d . . .
H13 H 0.4977 0.2546 0.4137 0.043 Uiso 1 1 calc R . .
C14 C 0.6795(5) 0.1590(7) 0.4467(2) 0.0415(12) Uani 1 1 d . . .
H14 H 0.6746 0.1667 0.4865 0.050 Uiso 1 1 calc R . .
C15 C 0.7907(5) 0.0967(7) 0.4319(2) 0.0366(11) Uani 1 1 d . . .
H15 H 0.8634 0.0616 0.4610 0.044 Uiso 1 1 calc R . .
C16 C 0.7938(4) 0.0866(5) 0.37314(18) 0.0254(8) Uani 1 1 d . . .
H16 H 0.8704 0.0448 0.3623 0.031 Uiso 1 1 calc R . .
C31 C 0.3935(4) 0.0177(5) 0.2316(2) 0.0256(9) Uani 1 1 d . . .
H31A H 0.4063 -0.0386 0.1961 0.031 Uiso 1 1 calc R . .
H31B H 0.3014 0.0568 0.2240 0.031 Uiso 1 1 calc R . .
C32 C 0.4124(4) -0.1034(5) 0.2813(2) 0.0275(9) Uani 1 1 d . . .
H32A H 0.3294 -0.1102 0.2956 0.033 Uiso 1 1 calc R . .
H32B H 0.4819 -0.0629 0.3137 0.033 Uiso 1 1 calc R . .
C33 C 0.4502(4) -0.2719(5) 0.26522(19) 0.0252(9) Uani 1 1 d . . .
H33A H 0.4387 -0.3472 0.2964 0.030 Uiso 1 1 calc R . .
H33B H 0.3888 -0.3054 0.2289 0.030 Uiso 1 1 calc R . .
C34 C 0.5903(3) -0.2862(5) 0.25645(16) 0.0194(8) Uani 1 1 d . . .
C91 C 0.026(2) 0.194(3) 0.0719(12) 0.068(3) Uani 0.55 1 d PDU B 1
H91A H -0.0336 0.1636 0.0972 0.102 Uiso 0.55 1 calc PR B 1
H91B H 0.0006 0.1379 0.0346 0.102 Uiso 0.55 1 calc PR B 1
H91C H 0.0211 0.3106 0.0653 0.102 Uiso 0.55 1 calc PR B 1
C92 C 0.037(3) 0.152(3) 0.0734(14) 0.068(3) Uani 0.45 1 d PDU C 2
H92A H 0.0388 0.2689 0.0786 0.102 Uiso 0.45 1 calc PR C 2
H92B H -0.0505 0.1109 0.0758 0.102 Uiso 0.45 1 calc PR C 2
H92C H 0.0548 0.1256 0.0352 0.102 Uiso 0.45 1 calc PR C 2
O13' O 0.1919(14) 0.675(2) 0.0296(6) 0.0571(7) Uani 0.23 1 d PDU D 2
O12' O 0.4042(14) 0.590(2) 0.0682(8) 0.0571(7) Uani 0.23 1 d PDU D 2
O11' O 0.254(2) 0.603(3) 0.1287(8) 0.0571(7) Uani 0.23 1 d PDU D 2
O14' O 0.3302(16) 0.8383(17) 0.0926(7) 0.0571(7) Uani 0.23 1 d PDU D 2
Cl1' Cl 0.2888(8) 0.6704(11) 0.0804(4) 0.0294(4) Uani 0.23 1 d PDU D 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.977(3) . ?
Cu1 O1 1.982(3) 2_655 ?
Cu1 N2 1.985(3) . ?
Cu1 N3 2.042(3) . ?
Cu1 O2 2.181(3) . ?
Cl1 O13 1.411(6) . ?
Cl1 O14 1.419(5) . ?
Cl1 O11 1.427(6) . ?
Cl1 O12 1.455(5) . ?
O1 C34 1.278(5) . ?
O1 Cu1 1.982(3) 2_645 ?
O2 C34 1.249(5) . ?
O91 C91 1.451(15) . ?
O91 H91 0.8400 . ?
O92 C92 1.467(16) . ?
O92 H92 0.8400 . ?
N2 C22 1.343(5) . ?
N2 C26 1.346(5) . ?
N1 C16 1.341(5) . ?
N1 C12 1.343(5) . ?
N3 C11 1.489(5) . ?
N3 C21 1.492(5) . ?
N3 C31 1.499(5) . ?
C21 C22 1.506(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.397(6) . ?
C23 C24 1.369(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.393(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.369(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C11 C12 1.514(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.389(6) . ?
C13 C14 1.386(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.376(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C31 C32 1.524(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.524(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.515(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
O13' Cl1' 1.388(12) . ?
O12' Cl1' 1.450(13) . ?
O11' Cl1' 1.380(13) . ?
O14' Cl1' 1.472(12) . ?

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
N1 Cu1 O1 97.25(12) . 2_655 ?
N1 Cu1 N2 162.94(14) . . ?
O1 Cu1 N2 93.79(12) 2_655 . ?
N1 Cu1 N3 83.86(13) . . ?
O1 Cu1 N3 169.62(12) 2_655 . ?
N2 Cu1 N3 82.98(13) . . ?
N1 Cu1 O2 93.51(13) . . ?
O1 Cu1 O2 89.42(10) 2_655 . ?
N2 Cu1 O2 99.58(13) . . ?
N3 Cu1 O2 100.83(12) . . ?
O13 Cl1 O14 110.1(3) . . ?
O13 Cl1 O11 110.8(4) . . ?
O14 Cl1 O11 110.8(4) . . ?
O13 Cl1 O12 109.1(3) . . ?
O14 Cl1 O12 107.0(3) . . ?
O11 Cl1 O12 109.0(4) . . ?
C34 O1 Cu1 106.1(2) . 2_645 ?
C34 O2 Cu1 148.0(2) . . ?
C92 O92 H92 109.5 . . ?
C22 N2 C26 119.0(4) . . ?
C22 N2 Cu1 113.3(3) . . ?
C26 N2 Cu1 127.6(3) . . ?
C16 N1 C12 119.8(4) . . ?
C16 N1 Cu1 124.7(3) . . ?
C12 N1 Cu1 115.0(3) . . ?
C11 N3 C21 112.0(3) . . ?
C11 N3 C31 112.5(3) . . ?
C21 N3 C31 107.9(3) . . ?
C11 N3 Cu1 108.1(2) . . ?
C21 N3 Cu1 104.5(2) . . ?
C31 N3 Cu1 111.6(2) . . ?
N3 C21 C22 109.6(3) . . ?
N3 C21 H21A 109.7 . . ?
C22 C21 H21A 109.7 . . ?
N3 C21 H21B 109.7 . . ?
C22 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
N2 C22 C23 121.2(4) . . ?
N2 C22 C21 115.4(4) . . ?
C23 C22 C21 123.3(4) . . ?
C24 C23 C22 119.3(4) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C23 C24 C25 119.3(4) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C26 C25 C24 118.7(4) . . ?
C26 C25 H25 120.7 . . ?
C24 C25 H25 120.7 . . ?
N2 C26 C25 122.5(4) . . ?
N2 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
N3 C11 C12 110.6(3) . . ?
N3 C11 H11A 109.5 . . ?
C12 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
N1 C12 C13 121.3(4) . . ?
N1 C12 C11 115.7(4) . . ?
C13 C12 C11 123.0(4) . . ?
C14 C13 C12 118.6(4) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
C15 C14 C13 120.2(4) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 118.2(4) . . ?
C14 C15 H15 120.9 . . ?
C16 C15 H15 120.9 . . ?
N1 C16 C15 121.9(4) . . ?
N1 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
N3 C31 C32 115.2(3) . . ?
N3 C31 H31A 108.5 . . ?
C32 C31 H31A 108.5 . . ?
N3 C31 H31B 108.5 . . ?
C32 C31 H31B 108.5 . . ?
H31A C31 H31B 107.5 . . ?
C31 C32 C33 114.5(4) . . ?
C31 C32 H32A 108.6 . . ?
C33 C32 H32A 108.6 . . ?
C31 C32 H32B 108.6 . . ?
C33 C32 H32B 108.6 . . ?
H32A C32 H32B 107.6 . . ?
C34 C33 C32 114.3(3) . . ?
C34 C33 H33A 108.7 . . ?
C32 C33 H33A 108.7 . . ?
C34 C33 H33B 108.7 . . ?
C32 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
O2 C34 O1 121.4(3) . . ?
O2 C34 C33 121.8(3) . . ?
O1 C34 C33 116.8(3) . . ?
O92 C92 H92A 109.5 . . ?
O92 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
O92 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O11' Cl1' O13' 116.9(10) . . ?
O11' Cl1' O12' 110.1(10) . . ?
O13' Cl1' O12' 108.7(9) . . ?
O11' Cl1' O14' 110.0(10) . . ?
O13' Cl1' O14' 105.7(9) . . ?
O12' Cl1' O14' 104.8(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Cu1 O2 C34 90.2(5) . . . . ?
O1 Cu1 O2 C34 -172.6(5) 2_655 . . . ?
N2 Cu1 O2 C34 -78.8(5) . . . . ?
N3 Cu1 O2 C34 5.8(5) . . . . ?
N1 Cu1 N2 C22 -22.3(6) . . . . ?
O1 Cu1 N2 C22 -152.6(3) 2_655 . . . ?
N3 Cu1 N2 C22 17.5(3) . . . . ?
O2 Cu1 N2 C22 117.4(3) . . . . ?
N1 Cu1 N2 C26 155.3(4) . . . . ?
O1 Cu1 N2 C26 25.0(4) 2_655 . . . ?
N3 Cu1 N2 C26 -165.0(4) . . . . ?
O2 Cu1 N2 C26 -65.1(4) . . . . ?
O1 Cu1 N1 C16 -24.4(3) 2_655 . . . ?
N2 Cu1 N1 C16 -154.3(4) . . . . ?
N3 Cu1 N1 C16 166.0(3) . . . . ?
O2 Cu1 N1 C16 65.5(3) . . . . ?
O1 Cu1 N1 C12 163.8(3) 2_655 . . . ?
N2 Cu1 N1 C12 33.9(6) . . . . ?
N3 Cu1 N1 C12 -5.8(3) . . . . ?
O2 Cu1 N1 C12 -106.3(3) . . . . ?
N1 Cu1 N3 C11 18.7(3) . . . . ?
O1 Cu1 N3 C11 -78.0(7) 2_655 . . . ?
N2 Cu1 N3 C11 -150.4(3) . . . . ?
O2 Cu1 N3 C11 111.1(2) . . . . ?
N1 Cu1 N3 C21 138.2(3) . . . . ?
O1 Cu1 N3 C21 41.5(8) 2_655 . . . ?
N2 Cu1 N3 C21 -31.0(2) . . . . ?
O2 Cu1 N3 C21 -129.4(2) . . . . ?
N1 Cu1 N3 C31 -105.5(3) . . . . ?
O1 Cu1 N3 C31 157.8(6) 2_655 . . . ?
N2 Cu1 N3 C31 85.4(3) . . . . ?
O2 Cu1 N3 C31 -13.1(3) . . . . ?
C11 N3 C21 C22 155.8(3) . . . . ?
C31 N3 C21 C22 -79.9(4) . . . . ?
Cu1 N3 C21 C22 39.0(3) . . . . ?
C26 N2 C22 C23 -0.3(6) . . . . ?
Cu1 N2 C22 C23 177.4(3) . . . . ?
C26 N2 C22 C21 -176.4(4) . . . . ?
Cu1 N2 C22 C21 1.4(4) . . . . ?
N3 C21 C22 N2 -28.3(5) . . . . ?
N3 C21 C22 C23 155.7(4) . . . . ?
N2 C22 C23 C24 -1.2(7) . . . . ?
C21 C22 C23 C24 174.5(4) . . . . ?
C22 C23 C24 C25 1.5(7) . . . . ?
C23 C24 C25 C26 -0.4(7) . . . . ?
C22 N2 C26 C25 1.6(6) . . . . ?
Cu1 N2 C26 C25 -175.8(3) . . . . ?
C24 C25 C26 N2 -1.3(7) . . . . ?
C21 N3 C11 C12 -142.0(3) . . . . ?
C31 N3 C11 C12 96.2(4) . . . . ?
Cu1 N3 C11 C12 -27.4(4) . . . . ?
C16 N1 C12 C13 -0.9(6) . . . . ?
Cu1 N1 C12 C13 171.4(3) . . . . ?
C16 N1 C12 C11 178.7(4) . . . . ?
Cu1 N1 C12 C11 -9.0(5) . . . . ?
N3 C11 C12 N1 24.9(5) . . . . ?
N3 C11 C12 C13 -155.5(4) . . . . ?
N1 C12 C13 C14 0.0(7) . . . . ?
C11 C12 C13 C14 -179.6(4) . . . . ?
C12 C13 C14 C15 0.6(8) . . . . ?
C13 C14 C15 C16 -0.3(8) . . . . ?
C12 N1 C16 C15 1.2(6) . . . . ?
Cu1 N1 C16 C15 -170.3(3) . . . . ?
C14 C15 C16 N1 -0.6(7) . . . . ?
C11 N3 C31 C32 -56.1(4) . . . . ?
C21 N3 C31 C32 179.9(3) . . . . ?
Cu1 N3 C31 C32 65.6(4) . . . . ?
N3 C31 C32 C33 -119.4(4) . . . . ?
C31 C32 C33 C34 72.3(5) . . . . ?
Cu1 O2 C34 O1 163.5(3) . . . . ?
Cu1 O2 C34 C33 -18.9(7) . . . . ?
Cu1 O1 C34 O2 6.2(4) 2_645 . . . ?
Cu1 O1 C34 C33 -171.5(3) 2_645 . . . ?
C32 C33 C34 O2 -7.4(6) . . . . ?
C32 C33 C34 O1 170.3(4) . . . . ?
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol/water'
####################################################################### 
# 
# 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_5_Cu-C4

_database_code_depnum_ccdc_archive 'CCDC 1037291'
_audit_update_record             
;
2015-02-22 deposited with the CCDC.
2015-03-09 downloaded from the CCDC.
;

_audit_block_code                nl_kr11
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C17 H22 Cu N3 O3 1+)2, (Cl O4 1-)2, (O H2)2'
_chemical_formula_sum            'C34 H48 Cl2 Cu2 N6 O16'
_chemical_formula_weight         994.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pna21

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

_cell_length_a                   14.1032(2)
_cell_length_b                   17.7710(2)
_cell_length_c                   15.8877(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3981.90(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    11871
_cell_measurement_theta_min      3.739
_cell_measurement_theta_max      74.034

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2056
_exptl_absorpt_coefficient_mu    3.256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4417
_exptl_absorpt_correction_T_max  0.7366
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies, Version 1.171.37.33.
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_crystal_preparation       
;
Crystals were grown by slow diffusion of a methanolic solution of the 
carboxylic acid ligand into an aqueous Cu(II) perchlorate solution 
at room temperature.
;

_diffrn_crystal_treatment        
; 
Crystal was attached with Paratone N oil to a 0.3 mm CryoLoop supported 
in a copper mounting pin, then quenched in a cold nitrogen gas from a gas
stream from an Oxford Cryosystems Cryostream.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1725
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16054
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.73
_diffrn_reflns_theta_max         74.16
_reflns_number_total             6950
_reflns_number_gt                6777
_reflns_threshold_expression     >2sigma(I)
_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        67.00
_diffrn_measured_fraction_theta_full 0.999

_computing_data_collection       'CrysAlisPro (Agilent, V 1.171.37.33)'
_computing_cell_refinement       'CrysAlisPro (Agilent, V 1.171.37.33)'
_computing_data_reduction        'CrysAlisPro (Agilent, V 1.171.37.33)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2008)'
_computing_publication_material  'enCIFer (CCDC, 2014)'

_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. 

The asymmetric unit contains two unique Cu coordination polymer monomers, 
along with two perchlorate anions and two lattice water molecules. 
One of the perchlorate anions is disordered and was modelled over two sites, 
refining to equal occupancies. DFIX restraints were used to ensure both 
components of the disordered perchlorate had equal and sensible geometrical 
parameters.
The hydrogen atoms of the aqua ligands (one per Cu) were located from the 
difference Fourier map and their coordinates were refined with O-H (0.84 Å) 
and H...H (1.33 Å) restraints, and Uiso(H) = 1.5Ueq(O). The hydrogen atoms 
of the two lattice water molecules could not be located from the difference 
Fourier map and have been omitted from the model. 

DFIX 1.435 0.001 CL2 O41 CL2 O42 CL2 O43 CL2 O44
DFIX 2.345 0.002 O41 O42 O41 O43 O41 O44 O42 O43 O42 O44 O43 O44
DFIX 1.435 0.001 CL2' O41' CL2' O42' CL2' O43' CL2' O44'
DFIX 2.345 0.002 O41' O42' O41' O43' O41' O44' O42' O43' O42' O44' O43' O44'
DFIX 0.84 0.001 O13 H131 O13 H132 O23 H231 O23 H232
DFIX 1.33 0.02 H131 H132 H231 H232
ISOR 0.004 0.008 O31 O32 O33 O34
ISOR 0.004 0.008 O41 O42 O43 O44
ISOR 0.004 0.008 O41' O42' O43' O44'
ISOR 0.004 0.008 O92
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1074P)²+6.9273P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.49(3)
_refine_ls_number_reflns         6950
_refine_ls_number_parameters     598
_refine_ls_number_restraints     105
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0565
_refine_ls_wR_factor_ref         0.1573
_refine_ls_wR_factor_gt          0.1558
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.795
_refine_diff_density_min         -1.006
_refine_diff_density_rms         0.105

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.32688(5) 0.55599(4) 0.14638(11) 0.02517(18) Uani 1 1 d . . .
Cu2 Cu 0.15956(5) 0.56992(4) 0.44521(11) 0.02123(17) Uani 1 1 d . . .
Cl1 Cl 0.45249(19) 0.21795(11) 0.32323(16) 0.0692(6) Uani 1 1 d . . .
Cl2 Cl 0.2439(5) 0.8158(4) 0.2822(4) 0.0365(15) Uani 0.50 1 d PD A 1
O11 O 0.6153(3) 0.4651(2) -0.2442(3) 0.0315(8) Uani 1 1 d . . .
O12 O 0.5193(3) 0.5271(3) -0.3309(3) 0.0537(13) Uani 1 1 d . . .
O13 O 0.1939(2) 0.6191(2) 0.1987(2) 0.0253(7) Uani 1 1 d D . .
O21 O -0.1024(2) 0.4507(2) 0.8335(2) 0.0267(7) Uani 1 1 d . . .
O22 O -0.0019(3) 0.4908(2) 0.9289(2) 0.0329(8) Uani 1 1 d . . .
O23 O 0.3017(2) 0.62123(19) 0.3866(2) 0.0246(7) Uani 1 1 d D . .
O31 O 0.5034(9) 0.2857(6) 0.3499(6) 0.129(3) Uani 1 1 d U . .
O32 O 0.4129(7) 0.1906(5) 0.3947(6) 0.104(3) Uani 1 1 d U . .
O33 O 0.5205(8) 0.1674(7) 0.2937(8) 0.145(4) Uani 1 1 d U . .
O34 O 0.4032(10) 0.2386(8) 0.2540(9) 0.157(4) Uani 1 1 d U . .
O41 O 0.2094(11) 0.7477(5) 0.3201(9) 0.074(5) Uani 0.50 1 d PDU A 1
O42 O 0.1747(8) 0.8743(6) 0.2922(8) 0.088(4) Uani 0.50 1 d PDU A 1
O43 O 0.2609(10) 0.8031(8) 0.1943(4) 0.120(6) Uani 0.50 1 d PDU A 1
O44 O 0.3308(7) 0.8378(8) 0.3224(9) 0.130(7) Uani 0.50 1 d PDU A 1
O92 O 0.7137(13) 0.3405(11) 0.2989(12) 0.213(7) Uani 1 1 d U . .
O91 O 0.5824(4) 0.3330(3) 0.1772(4) 0.0682(16) Uani 1 1 d . . .
N11 N 0.2490(3) 0.4633(2) 0.1371(3) 0.0284(9) Uani 1 1 d . . .
N12 N 0.3934(3) 0.6534(3) 0.1293(3) 0.0290(9) Uani 1 1 d . . .
N13 N 0.2845(3) 0.5710(3) 0.0265(3) 0.0293(10) Uani 1 1 d . . .
N21 N 0.1036(3) 0.6721(2) 0.4581(3) 0.0269(9) Uani 1 1 d . . .
N22 N 0.2289(3) 0.4738(2) 0.4598(3) 0.0261(9) Uani 1 1 d . . .
N23 N 0.2044(3) 0.5890(2) 0.5653(3) 0.0224(8) Uani 1 1 d . . .
C112 C 0.1898(4) 0.4633(3) 0.0705(4) 0.0307(11) Uani 1 1 d . . .
C113 C 0.1335(4) 0.4017(3) 0.0528(4) 0.0342(12) Uani 1 1 d . . .
H113 H 0.0945 0.4017 0.0041 0.041 Uiso 1 1 calc R . .
C114 C 0.1337(5) 0.3393(3) 0.1065(5) 0.0422(14) Uani 1 1 d . . .
H114 H 0.0942 0.2971 0.0959 0.051 Uiso 1 1 calc R . .
C115 C 0.1935(5) 0.3413(3) 0.1757(4) 0.0396(13) Uani 1 1 d . . .
H115 H 0.1954 0.2999 0.2136 0.048 Uiso 1 1 calc R . .
C116 C 0.2495(4) 0.4023(3) 0.1893(4) 0.0326(12) Uani 1 1 d . . .
H116 H 0.2904 0.4025 0.2368 0.039 Uiso 1 1 calc R . .
C111 C 0.1886(4) 0.5359(3) 0.0214(4) 0.0300(11) Uani 1 1 d . . .
H11A H 0.1721 0.5258 -0.0381 0.036 Uiso 1 1 calc R . .
H11B H 0.1404 0.5705 0.0450 0.036 Uiso 1 1 calc R . .
C122 C 0.3650(4) 0.6899(4) 0.0588(4) 0.0333(12) Uani 1 1 d . . .
C123 C 0.4064(4) 0.7549(3) 0.0342(4) 0.0386(13) Uani 1 1 d . . .
H123 H 0.3870 0.7791 -0.0163 0.046 Uiso 1 1 calc R . .
C124 C 0.4780(4) 0.7861(4) 0.0839(5) 0.0472(17) Uani 1 1 d . . .
H124 H 0.5071 0.8322 0.0682 0.057 Uiso 1 1 calc R . .
C125 C 0.5056(4) 0.7493(4) 0.1555(5) 0.0424(14) Uani 1 1 d . . .
H125 H 0.5539 0.7699 0.1902 0.051 Uiso 1 1 calc R . .
C126 C 0.4634(4) 0.6829(4) 0.1769(4) 0.0378(13) Uani 1 1 d . . .
H126 H 0.4835 0.6571 0.2261 0.045 Uiso 1 1 calc R . .
C121 C 0.2832(4) 0.6528(4) 0.0128(4) 0.0375(13) Uani 1 1 d . . .
H12A H 0.2225 0.6738 0.0335 0.045 Uiso 1 1 calc R . .
H12B H 0.2881 0.6636 -0.0482 0.045 Uiso 1 1 calc R . .
C131 C 0.3454(4) 0.5273(4) -0.0368(4) 0.0419(14) Uani 1 1 d . . .
H13A H 0.3363 0.4728 -0.0266 0.050 Uiso 1 1 calc R . .
H13B H 0.3218 0.5383 -0.0941 0.050 Uiso 1 1 calc R . .
C132 C 0.4474(5) 0.5435(5) -0.0343(5) 0.0556(18) Uani 1 1 d . . .
H13C H 0.4732 0.5283 0.0210 0.067 Uiso 1 1 calc R . .
H13D H 0.4573 0.5984 -0.0406 0.067 Uiso 1 1 calc R . .
C133 C 0.5021(5) 0.5018(5) -0.1050(5) 0.0501(15) Uani 1 1 d . . .
H13E H 0.5710 0.5097 -0.0971 0.060 Uiso 1 1 calc R . .
H13F H 0.4895 0.4471 -0.1006 0.060 Uiso 1 1 calc R . .
C134 C 0.4751(6) 0.5275(5) -0.1870(5) 0.063(2) Uani 1 1 d . . .
H13G H 0.4705 0.5831 -0.1853 0.076 Uiso 1 1 calc R . .
H13H H 0.4109 0.5079 -0.1994 0.076 Uiso 1 1 calc R . .
C135 C 0.5399(4) 0.5061(4) -0.2598(5) 0.0431(15) Uani 1 1 d . . .
C212 C 0.1412(4) 0.7112(3) 0.5232(4) 0.0273(10) Uani 1 1 d . . .
C213 C 0.1067(4) 0.7820(3) 0.5470(4) 0.0376(13) Uani 1 1 d . . .
H213 H 0.1323 0.8078 0.5941 0.045 Uiso 1 1 calc R . .
C214 C 0.0345(5) 0.8132(3) 0.5000(5) 0.0444(15) Uani 1 1 d . . .
H214 H 0.0104 0.8616 0.5139 0.053 Uiso 1 1 calc R . .
C215 C -0.0027(4) 0.7740(4) 0.4329(5) 0.0440(16) Uani 1 1 d . . .
H215 H -0.0521 0.7955 0.4001 0.053 Uiso 1 1 calc R . .
C216 C 0.0320(4) 0.7038(4) 0.4133(4) 0.0335(12) Uani 1 1 d . . .
H216 H 0.0053 0.6769 0.3673 0.040 Uiso 1 1 calc R . .
C211 C 0.2218(3) 0.6717(3) 0.5667(4) 0.0256(10) Uani 1 1 d . . .
H21A H 0.2822 0.6833 0.5377 0.031 Uiso 1 1 calc R . .
H21B H 0.2267 0.6894 0.6256 0.031 Uiso 1 1 calc R . .
C222 C 0.2862(4) 0.4728(3) 0.5274(3) 0.0258(10) Uani 1 1 d . . .
C223 C 0.3398(4) 0.4090(3) 0.5465(4) 0.0333(12) Uani 1 1 d . . .
H223 H 0.3789 0.4083 0.5952 0.040 Uiso 1 1 calc R . .
C224 C 0.3355(5) 0.3473(4) 0.4943(5) 0.0420(14) Uani 1 1 d . . .
H224 H 0.3723 0.3038 0.5059 0.050 Uiso 1 1 calc R . .
C225 C 0.2761(5) 0.3499(3) 0.4239(4) 0.0410(14) Uani 1 1 d . . .
H225 H 0.2725 0.3083 0.3865 0.049 Uiso 1 1 calc R . .
C226 C 0.2232(4) 0.4130(3) 0.4097(4) 0.0307(11) Uani 1 1 d . . .
H226 H 0.1811 0.4139 0.3630 0.037 Uiso 1 1 calc R . .
C221 C 0.2919(3) 0.5444(3) 0.5767(3) 0.0254(10) Uani 1 1 d . . .
H22A H 0.3006 0.5327 0.6371 0.030 Uiso 1 1 calc R . .
H22B H 0.3473 0.5741 0.5577 0.030 Uiso 1 1 calc R . .
C231 C 0.1311(4) 0.5715(3) 0.6309(3) 0.0245(10) Uani 1 1 d . . .
H23A H 0.0754 0.6043 0.6215 0.029 Uiso 1 1 calc R . .
H23B H 0.1575 0.5840 0.6870 0.029 Uiso 1 1 calc R . .
C232 C 0.0982(4) 0.4901(3) 0.6320(3) 0.0273(10) Uani 1 1 d . . .
H23C H 0.1523 0.4569 0.6460 0.033 Uiso 1 1 calc R . .
H23D H 0.0747 0.4759 0.5754 0.033 Uiso 1 1 calc R . .
C233 C 0.0187(4) 0.4792(3) 0.6972(3) 0.0279(10) Uani 1 1 d . . .
H23E H -0.0342 0.5137 0.6835 0.033 Uiso 1 1 calc R . .
H23F H -0.0055 0.4271 0.6931 0.033 Uiso 1 1 calc R . .
C234 C 0.0507(4) 0.4938(3) 0.7867(3) 0.0329(12) Uani 1 1 d . . .
H23G H 0.1075 0.4626 0.7978 0.039 Uiso 1 1 calc R . .
H23H H 0.0704 0.5472 0.7910 0.039 Uiso 1 1 calc R . .
C235 C -0.0210(4) 0.4784(3) 0.8546(3) 0.0269(10) Uani 1 1 d . . .
O42' O 0.2058(8) 0.8707(7) 0.2425(7) 0.125(7) Uani 0.50 1 d PDU B 2
O43' O 0.3545(5) 0.8166(7) 0.2686(8) 0.082(4) Uani 0.50 1 d PDU B 2
O44' O 0.2566(9) 0.8511(6) 0.3813(4) 0.092(4) Uani 0.50 1 d PDU B 2
O41' O 0.2158(8) 0.7482(4) 0.2965(8) 0.050(3) Uani 0.50 1 d PDU B 2
Cl2' Cl 0.2582(4) 0.8216(4) 0.2972(4) 0.0328(15) Uani 0.50 1 d PD B 2
H132 H 0.206(5) 0.6632(16) 0.214(4) 0.049 Uiso 1 1 d D . .
H131 H 0.155(4) 0.602(3) 0.234(3) 0.049 Uiso 1 1 d D . .
H232 H 0.292(5) 0.660(2) 0.357(3) 0.049 Uiso 1 1 d D . .
H231 H 0.322(5) 0.589(3) 0.352(3) 0.049 Uiso 1 1 d D . .


_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
Cu1 O11 1.956(4) 2_665 ?
Cu1 N11 1.986(5) . ?
Cu1 N12 1.987(5) . ?
Cu1 N13 2.013(4) . ?
Cu1 O13 2.338(3) . ?
Cu2 N22 1.981(4) . ?
Cu2 O21 1.983(4) 2_564 ?
Cu2 N21 1.991(4) . ?
Cu2 N23 2.038(4) . ?
Cu2 O23 2.391(3) . ?
Cl1 O34 1.352(12) . ?
Cl1 O32 1.356(8) . ?
Cl1 O33 1.395(10) . ?
Cl1 O31 1.465(9) . ?
Cl2 O42 1.4352(10) . ?
Cl2 O44 1.4353(10) . ?
Cl2 O43 1.4354(10) . ?
Cl2 O41 1.4357(10) . ?
O11 C135 1.314(7) . ?
O11 Cu1 1.956(4) 2_664 ?
O12 C135 1.225(8) . ?
O13 H132 0.8400(11) . ?
O13 H131 0.8400(11) . ?
O21 C235 1.293(6) . ?
O21 Cu2 1.983(4) 2_565 ?
O22 C235 1.231(6) . ?
O23 H232 0.8400(11) . ?
O23 H231 0.8400(11) . ?
N11 C112 1.347(7) . ?
N11 C116 1.366(7) . ?
N12 C126 1.349(7) . ?
N12 C122 1.356(7) . ?
N13 C121 1.470(8) . ?
N13 C111 1.493(7) . ?
N13 C131 1.534(8) . ?
N21 C212 1.353(7) . ?
N21 C216 1.359(7) . ?
N22 C222 1.343(7) . ?
N22 C226 1.346(7) . ?
N23 C221 1.477(6) . ?
N23 C211 1.490(6) . ?
N23 C231 1.502(6) . ?
C112 C113 1.382(8) . ?
C112 C111 1.508(8) . ?
C113 C114 1.398(9) . ?
C113 H113 0.9500 . ?
C114 C115 1.386(10) . ?
C114 H114 0.9500 . ?
C115 C116 1.359(9) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C111 H11A 0.9900 . ?
C111 H11B 0.9900 . ?
C122 C123 1.351(9) . ?
C122 C121 1.516(8) . ?
C123 C124 1.397(9) . ?
C123 H123 0.9500 . ?
C124 C125 1.369(11) . ?
C124 H124 0.9500 . ?
C125 C126 1.364(9) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C121 H12A 0.9900 . ?
C121 H12B 0.9900 . ?
C131 C132 1.467(10) . ?
C131 H13A 0.9900 . ?
C131 H13B 0.9900 . ?
C132 C133 1.551(11) . ?
C132 H13C 0.9900 . ?
C132 H13D 0.9900 . ?
C133 C134 1.433(11) . ?
C133 H13E 0.9900 . ?
C133 H13F 0.9900 . ?
C134 C135 1.521(9) . ?
C134 H13G 0.9900 . ?
C134 H13H 0.9900 . ?
C212 C213 1.402(8) . ?
C212 C211 1.504(7) . ?
C213 C214 1.379(9) . ?
C213 H213 0.9500 . ?
C214 C215 1.377(10) . ?
C214 H214 0.9500 . ?
C215 C216 1.376(9) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C211 H21A 0.9900 . ?
C211 H21B 0.9900 . ?
C222 C223 1.396(7) . ?
C222 C221 1.498(7) . ?
C223 C224 1.377(9) . ?
C223 H223 0.9500 . ?
C224 C225 1.399(9) . ?
C224 H224 0.9500 . ?
C225 C226 1.364(8) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
C221 H22A 0.9900 . ?
C221 H22B 0.9900 . ?
C231 C232 1.520(6) . ?
C231 H23A 0.9900 . ?
C231 H23B 0.9900 . ?
C232 C233 1.538(7) . ?
C232 H23C 0.9900 . ?
C232 H23D 0.9900 . ?
C233 C234 1.515(7) . ?
C233 H23E 0.9900 . ?
C233 H23F 0.9900 . ?
C234 C235 1.505(7) . ?
C234 H23G 0.9900 . ?
C234 H23H 0.9900 . ?
O42' Cl2' 1.4354(10) . ?
O43' Cl2' 1.4355(10) . ?
O44' Cl2' 1.4353(10) . ?
O41' Cl2' 1.4357(10) . ?

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
O11 Cu1 N11 97.92(17) 2_665 . ?
O11 Cu1 N12 95.24(18) 2_665 . ?
N11 Cu1 N12 166.81(19) . . ?
O11 Cu1 N13 171.65(17) 2_665 . ?
N11 Cu1 N13 82.85(19) . . ?
N12 Cu1 N13 84.00(19) . . ?
O11 Cu1 O13 96.33(15) 2_665 . ?
N11 Cu1 O13 88.90(15) . . ?
N12 Cu1 O13 90.55(15) . . ?
N13 Cu1 O13 92.00(16) . . ?
N22 Cu2 O21 98.40(17) . 2_564 ?
N22 Cu2 N21 165.86(19) . . ?
O21 Cu2 N21 95.74(17) 2_564 . ?
N22 Cu2 N23 83.14(17) . . ?
O21 Cu2 N23 173.94(15) 2_564 . ?
N21 Cu2 N23 82.80(18) . . ?
N22 Cu2 O23 87.72(15) . . ?
O21 Cu2 O23 93.58(13) 2_564 . ?
N21 Cu2 O23 91.40(15) . . ?
N23 Cu2 O23 92.33(14) . . ?
O34 Cl1 O32 124.6(8) . . ?
O34 Cl1 O33 104.8(9) . . ?
O32 Cl1 O33 109.4(6) . . ?
O34 Cl1 O31 105.3(7) . . ?
O32 Cl1 O31 104.7(6) . . ?
O33 Cl1 O31 106.9(7) . . ?
O42 Cl2 O44 109.51(15) . . ?
O42 Cl2 O43 109.53(15) . . ?
O44 Cl2 O43 109.50(15) . . ?
O42 Cl2 O41 109.44(15) . . ?
O44 Cl2 O41 109.43(15) . . ?
O43 Cl2 O41 109.43(15) . . ?
C135 O11 Cu1 106.1(4) . 2_664 ?
Cu1 O13 H132 113(5) . . ?
Cu1 O13 H131 126(5) . . ?
H132 O13 H131 105(2) . . ?
C235 O21 Cu2 101.5(3) . 2_565 ?
Cu2 O23 H232 113(5) . . ?
Cu2 O23 H231 106(5) . . ?
H232 O23 H231 104(2) . . ?
C112 N11 C116 118.8(5) . . ?
C112 N11 Cu1 113.6(4) . . ?
C116 N11 Cu1 127.6(4) . . ?
C126 N12 C122 119.5(5) . . ?
C126 N12 Cu1 127.4(4) . . ?
C122 N12 Cu1 113.0(4) . . ?
C121 N13 C111 113.2(4) . . ?
C121 N13 C131 114.3(5) . . ?
C111 N13 C131 105.1(4) . . ?
C121 N13 Cu1 106.0(3) . . ?
C111 N13 Cu1 105.4(3) . . ?
C131 N13 Cu1 112.8(3) . . ?
C212 N21 C216 118.7(5) . . ?
C212 N21 Cu2 113.0(3) . . ?
C216 N21 Cu2 128.2(4) . . ?
C222 N22 C226 119.8(5) . . ?
C222 N22 Cu2 113.7(3) . . ?
C226 N22 Cu2 126.4(4) . . ?
C221 N23 C211 112.9(4) . . ?
C221 N23 C231 112.2(4) . . ?
C211 N23 C231 107.9(4) . . ?
C221 N23 Cu2 106.6(3) . . ?
C211 N23 Cu2 103.2(3) . . ?
C231 N23 Cu2 113.7(3) . . ?
N11 C112 C113 121.0(6) . . ?
N11 C112 C111 114.5(5) . . ?
C113 C112 C111 124.5(5) . . ?
C112 C113 C114 120.2(6) . . ?
C112 C113 H113 119.9 . . ?
C114 C113 H113 119.9 . . ?
C115 C114 C113 117.7(6) . . ?
C115 C114 H114 121.1 . . ?
C113 C114 H114 121.1 . . ?
C116 C115 C114 120.0(6) . . ?
C116 C115 H115 120.0 . . ?
C114 C115 H115 120.0 . . ?
C115 C116 N11 122.2(5) . . ?
C115 C116 H116 118.9 . . ?
N11 C116 H116 118.9 . . ?
N13 C111 C112 108.6(4) . . ?
N13 C111 H11A 110.0 . . ?
C112 C111 H11A 110.0 . . ?
N13 C111 H11B 110.0 . . ?
C112 C111 H11B 110.0 . . ?
H11A C111 H11B 108.4 . . ?
C123 C122 N12 121.4(5) . . ?
C123 C122 C121 124.1(6) . . ?
N12 C122 C121 114.5(5) . . ?
C122 C123 C124 119.2(6) . . ?
C122 C123 H123 120.4 . . ?
C124 C123 H123 120.4 . . ?
C125 C124 C123 119.1(6) . . ?
C125 C124 H124 120.5 . . ?
C123 C124 H124 120.5 . . ?
C126 C125 C124 119.7(6) . . ?
C126 C125 H125 120.1 . . ?
C124 C125 H125 120.1 . . ?
N12 C126 C125 121.1(6) . . ?
N12 C126 H126 119.5 . . ?
C125 C126 H126 119.5 . . ?
N13 C121 C122 110.4(5) . . ?
N13 C121 H12A 109.6 . . ?
C122 C121 H12A 109.6 . . ?
N13 C121 H12B 109.6 . . ?
C122 C121 H12B 109.6 . . ?
H12A C121 H12B 108.1 . . ?
C132 C131 N13 115.6(6) . . ?
C132 C131 H13A 108.4 . . ?
N13 C131 H13A 108.4 . . ?
C132 C131 H13B 108.4 . . ?
N13 C131 H13B 108.4 . . ?
H13A C131 H13B 107.4 . . ?
C131 C132 C133 112.0(7) . . ?
C131 C132 H13C 109.2 . . ?
C133 C132 H13C 109.2 . . ?
C131 C132 H13D 109.2 . . ?
C133 C132 H13D 109.2 . . ?
H13C C132 H13D 107.9 . . ?
C134 C133 C132 111.9(6) . . ?
C134 C133 H13E 109.2 . . ?
C132 C133 H13E 109.2 . . ?
C134 C133 H13F 109.2 . . ?
C132 C133 H13F 109.2 . . ?
H13E C133 H13F 107.9 . . ?
C133 C134 C135 116.9(6) . . ?
C133 C134 H13G 108.1 . . ?
C135 C134 H13G 108.1 . . ?
C133 C134 H13H 108.1 . . ?
C135 C134 H13H 108.1 . . ?
H13G C134 H13H 107.3 . . ?
O12 C135 O11 122.3(5) . . ?
O12 C135 C134 118.9(6) . . ?
O11 C135 C134 118.8(6) . . ?
N21 C212 C213 122.0(5) . . ?
N21 C212 C211 114.1(4) . . ?
C213 C212 C211 123.9(5) . . ?
C214 C213 C212 118.2(6) . . ?
C214 C213 H213 120.9 . . ?
C212 C213 H213 120.9 . . ?
C215 C214 C213 119.8(6) . . ?
C215 C214 H214 120.1 . . ?
C213 C214 H214 120.1 . . ?
C216 C215 C214 119.9(5) . . ?
C216 C215 H215 120.0 . . ?
C214 C215 H215 120.0 . . ?
N21 C216 C215 121.4(6) . . ?
N21 C216 H216 119.3 . . ?
C215 C216 H216 119.3 . . ?
N23 C211 C212 109.2(4) . . ?
N23 C211 H21A 109.8 . . ?
C212 C211 H21A 109.8 . . ?
N23 C211 H21B 109.8 . . ?
C212 C211 H21B 109.8 . . ?
H21A C211 H21B 108.3 . . ?
N22 C222 C223 120.8(5) . . ?
N22 C222 C221 116.0(4) . . ?
C223 C222 C221 123.1(5) . . ?
C224 C223 C222 119.4(5) . . ?
C224 C223 H223 120.3 . . ?
C222 C223 H223 120.3 . . ?
C223 C224 C225 118.8(5) . . ?
C223 C224 H224 120.6 . . ?
C225 C224 H224 120.6 . . ?
C226 C225 C224 119.2(5) . . ?
C226 C225 H225 120.4 . . ?
C224 C225 H225 120.4 . . ?
N22 C226 C225 121.9(5) . . ?
N22 C226 H226 119.0 . . ?
C225 C226 H226 119.0 . . ?
N23 C221 C222 110.2(4) . . ?
N23 C221 H22A 109.6 . . ?
C222 C221 H22A 109.6 . . ?
N23 C221 H22B 109.6 . . ?
C222 C221 H22B 109.6 . . ?
H22A C221 H22B 108.1 . . ?
N23 C231 C232 114.5(4) . . ?
N23 C231 H23A 108.6 . . ?
C232 C231 H23A 108.6 . . ?
N23 C231 H23B 108.6 . . ?
C232 C231 H23B 108.6 . . ?
H23A C231 H23B 107.6 . . ?
C231 C232 C233 110.4(4) . . ?
C231 C232 H23C 109.6 . . ?
C233 C232 H23C 109.6 . . ?
C231 C232 H23D 109.6 . . ?
C233 C232 H23D 109.6 . . ?
H23C C232 H23D 108.1 . . ?
C234 C233 C232 113.2(4) . . ?
C234 C233 H23E 108.9 . . ?
C232 C233 H23E 108.9 . . ?
C234 C233 H23F 108.9 . . ?
C232 C233 H23F 108.9 . . ?
H23E C233 H23F 107.8 . . ?
C235 C234 C233 116.2(4) . . ?
C235 C234 H23G 108.2 . . ?
C233 C234 H23G 108.2 . . ?
C235 C234 H23H 108.2 . . ?
C233 C234 H23H 108.2 . . ?
H23G C234 H23H 107.4 . . ?
O22 C235 O21 120.8(5) . . ?
O22 C235 C234 120.5(5) . . ?
O21 C235 C234 118.7(4) . . ?
O42' Cl2' O44' 109.52(15) . . ?
O42' Cl2' O43' 109.46(15) . . ?
O44' Cl2' O43' 109.43(15) . . ?
O42' Cl2' O41' 109.50(15) . . ?
O44' Cl2' O41' 109.43(15) . . ?
O43' Cl2' O41' 109.50(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
O11 Cu1 N11 C112 172.9(3) 2_665 . . . ?
N12 Cu1 N11 C112 -11.0(9) . . . . ?
N13 Cu1 N11 C112 -15.4(3) . . . . ?
O13 Cu1 N11 C112 76.7(3) . . . . ?
O11 Cu1 N11 C116 -7.0(4) 2_665 . . . ?
N12 Cu1 N11 C116 169.1(7) . . . . ?
N13 Cu1 N11 C116 164.6(4) . . . . ?
O13 Cu1 N11 C116 -103.2(4) . . . . ?
O11 Cu1 N12 C126 7.8(5) 2_665 . . . ?
N11 Cu1 N12 C126 -168.3(7) . . . . ?
N13 Cu1 N12 C126 -163.9(5) . . . . ?
O13 Cu1 N12 C126 104.2(4) . . . . ?
O11 Cu1 N12 C122 -175.3(4) 2_665 . . . ?
N11 Cu1 N12 C122 8.6(10) . . . . ?
N13 Cu1 N12 C122 13.1(4) . . . . ?
O13 Cu1 N12 C122 -78.9(4) . . . . ?
O11 Cu1 N13 C121 -112.9(13) 2_665 . . . ?
N11 Cu1 N13 C121 151.3(4) . . . . ?
N12 Cu1 N13 C121 -27.7(3) . . . . ?
O13 Cu1 N13 C121 62.6(3) . . . . ?
O11 Cu1 N13 C111 126.9(12) 2_665 . . . ?
N11 Cu1 N13 C111 31.0(3) . . . . ?
N12 Cu1 N13 C111 -147.9(4) . . . . ?
O13 Cu1 N13 C111 -57.6(3) . . . . ?
O11 Cu1 N13 C131 12.8(15) 2_665 . . . ?
N11 Cu1 N13 C131 -83.0(4) . . . . ?
N12 Cu1 N13 C131 98.0(4) . . . . ?
O13 Cu1 N13 C131 -171.7(4) . . . . ?
N22 Cu2 N21 C212 11.1(9) . . . . ?
O21 Cu2 N21 C212 -168.9(3) 2_564 . . . ?
N23 Cu2 N21 C212 17.1(3) . . . . ?
O23 Cu2 N21 C212 -75.1(3) . . . . ?
N22 Cu2 N21 C216 -165.6(6) . . . . ?
O21 Cu2 N21 C216 14.5(5) 2_564 . . . ?
N23 Cu2 N21 C216 -159.6(5) . . . . ?
O23 Cu2 N21 C216 108.2(4) . . . . ?
O21 Cu2 N22 C222 172.5(3) 2_564 . . . ?
N21 Cu2 N22 C222 -7.5(9) . . . . ?
N23 Cu2 N22 C222 -13.4(3) . . . . ?
O23 Cu2 N22 C222 79.2(4) . . . . ?
O21 Cu2 N22 C226 -7.5(5) 2_564 . . . ?
N21 Cu2 N22 C226 172.6(6) . . . . ?
N23 Cu2 N22 C226 166.6(5) . . . . ?
O23 Cu2 N22 C226 -100.8(4) . . . . ?
N22 Cu2 N23 C221 26.1(3) . . . . ?
O21 Cu2 N23 C221 131.2(15) 2_564 . . . ?
N21 Cu2 N23 C221 -152.4(3) . . . . ?
O23 Cu2 N23 C221 -61.3(3) . . . . ?
N22 Cu2 N23 C211 145.3(3) . . . . ?
O21 Cu2 N23 C211 -109.6(16) 2_564 . . . ?
N21 Cu2 N23 C211 -33.2(3) . . . . ?
O23 Cu2 N23 C211 57.9(3) . . . . ?
N22 Cu2 N23 C231 -98.1(3) . . . . ?
O21 Cu2 N23 C231 7.0(18) 2_564 . . . ?
N21 Cu2 N23 C231 83.3(3) . . . . ?
O23 Cu2 N23 C231 174.5(3) . . . . ?
C116 N11 C112 C113 -2.9(7) . . . . ?
Cu1 N11 C112 C113 177.2(4) . . . . ?
C116 N11 C112 C111 174.9(5) . . . . ?
Cu1 N11 C112 C111 -5.0(5) . . . . ?
N11 C112 C113 C114 3.2(8) . . . . ?
C111 C112 C113 C114 -174.4(5) . . . . ?
C112 C113 C114 C115 -1.6(9) . . . . ?
C113 C114 C115 C116 -0.2(9) . . . . ?
C114 C115 C116 N11 0.5(9) . . . . ?
C112 N11 C116 C115 1.1(8) . . . . ?
Cu1 N11 C116 C115 -179.0(4) . . . . ?
C121 N13 C111 C112 -156.2(5) . . . . ?
C131 N13 C111 C112 78.5(5) . . . . ?
Cu1 N13 C111 C112 -40.8(5) . . . . ?
N11 C112 C111 N13 31.3(6) . . . . ?
C113 C112 C111 N13 -151.0(5) . . . . ?
C126 N12 C122 C123 1.2(8) . . . . ?
Cu1 N12 C122 C123 -176.0(5) . . . . ?
C126 N12 C122 C121 -177.5(5) . . . . ?
Cu1 N12 C122 C121 5.3(6) . . . . ?
N12 C122 C123 C124 -2.0(9) . . . . ?
C121 C122 C123 C124 176.6(6) . . . . ?
C122 C123 C124 C125 1.2(9) . . . . ?
C123 C124 C125 C126 0.4(9) . . . . ?
C122 N12 C126 C125 0.4(8) . . . . ?
Cu1 N12 C126 C125 177.2(4) . . . . ?
C124 C125 C126 N12 -1.2(9) . . . . ?
C111 N13 C121 C122 152.0(5) . . . . ?
C131 N13 C121 C122 -87.8(6) . . . . ?
Cu1 N13 C121 C122 37.0(5) . . . . ?
C123 C122 C121 N13 152.2(6) . . . . ?
N12 C122 C121 N13 -29.1(7) . . . . ?
C121 N13 C131 C132 64.4(7) . . . . ?
C111 N13 C131 C132 -171.0(6) . . . . ?
Cu1 N13 C131 C132 -56.7(7) . . . . ?
N13 C131 C132 C133 -175.4(6) . . . . ?
C131 C132 C133 C134 65.2(9) . . . . ?
C132 C133 C134 C135 165.0(7) . . . . ?
Cu1 O11 C135 O12 -3.3(8) 2_664 . . . ?
Cu1 O11 C135 C134 175.9(6) 2_664 . . . ?
C133 C134 C135 O12 -180.0(8) . . . . ?
C133 C134 C135 O11 0.8(11) . . . . ?
C216 N21 C212 C213 1.9(8) . . . . ?
Cu2 N21 C212 C213 -175.1(4) . . . . ?
C216 N21 C212 C211 -178.3(4) . . . . ?
Cu2 N21 C212 C211 4.7(5) . . . . ?
N21 C212 C213 C214 -2.4(9) . . . . ?
C211 C212 C213 C214 177.8(5) . . . . ?
C212 C213 C214 C215 1.2(9) . . . . ?
C213 C214 C215 C216 0.4(10) . . . . ?
C212 N21 C216 C215 -0.2(8) . . . . ?
Cu2 N21 C216 C215 176.3(4) . . . . ?
C214 C215 C216 N21 -0.9(9) . . . . ?
C221 N23 C211 C212 158.6(4) . . . . ?
C231 N23 C211 C212 -76.8(5) . . . . ?
Cu2 N23 C211 C212 43.9(4) . . . . ?
N21 C212 C211 N23 -33.8(6) . . . . ?
C213 C212 C211 N23 145.9(5) . . . . ?
C226 N22 C222 C223 -0.2(8) . . . . ?
Cu2 N22 C222 C223 179.8(4) . . . . ?
C226 N22 C222 C221 176.8(5) . . . . ?
Cu2 N22 C222 C221 -3.2(6) . . . . ?
N22 C222 C223 C224 1.6(9) . . . . ?
C221 C222 C223 C224 -175.2(6) . . . . ?
C222 C223 C224 C225 -1.0(10) . . . . ?
C223 C224 C225 C226 -0.9(10) . . . . ?
C222 N22 C226 C225 -1.8(8) . . . . ?
Cu2 N22 C226 C225 178.2(4) . . . . ?
C224 C225 C226 N22 2.3(9) . . . . ?
C211 N23 C221 C222 -146.5(4) . . . . ?
C231 N23 C221 C222 91.3(5) . . . . ?
Cu2 N23 C221 C222 -33.8(5) . . . . ?
N22 C222 C221 N23 25.7(6) . . . . ?
C223 C222 C221 N23 -157.4(5) . . . . ?
C221 N23 C231 C232 -60.6(5) . . . . ?
C211 N23 C231 C232 174.4(4) . . . . ?
Cu2 N23 C231 C232 60.5(5) . . . . ?
N23 C231 C232 C233 -176.2(4) . . . . ?
C231 C232 C233 C234 -63.7(6) . . . . ?
C232 C233 C234 C235 -175.3(5) . . . . ?
Cu2 O21 C235 O22 -5.8(6) 2_565 . . . ?
Cu2 O21 C235 C234 173.0(4) 2_565 . . . ?
C233 C234 C235 O22 -177.9(5) . . . . ?
C233 C234 C235 O21 3.3(8) . . . . ?

# start Validation Reply Form
_vrf_PLAT306_nl_kr11             
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O91 Check 
RESPONSE: The hydrogens of the lattice water (O91, O92) could not be clearly 
located from the difference Fourier map and have been omitted from the model.
;
_vrf_PLAT430_nl_kr11             
;
PROBLEM: Short Inter D...A Contact  O91    ..  O92     ..       2.68 Ang.  
RESPONSE: This close contact is typical for O---H2O with a hydrogen 
bonding interaction.
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol/water'
####################################################################### 
# 
# 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_6_Cu-C5

_database_code_depnum_ccdc_archive 'CCDC 1037292'
_audit_update_record             
;
2015-02-22 deposited with the CCDC.
2015-03-09 downloaded from the CCDC.
;

_audit_block_code                nl_kr9
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H24 Cu N3 O3 1+, Cl O4 1-, 2(H2 O)'
_chemical_formula_sum            'C18 H28 Cl Cu N3 O9'
_chemical_formula_weight         529.42

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pca21

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

_cell_length_a                   13.0446(3)
_cell_length_b                   8.8181(2)
_cell_length_c                   19.3686(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2227.94(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    8970
_cell_measurement_theta_min      3.886
_cell_measurement_theta_max      28.758

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1100
_exptl_absorpt_coefficient_mu    1.155
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5441
_exptl_absorpt_correction_T_max  0.7852
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies, Version 1.171.36.28.
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_crystal_preparation       
;
Crystals were grown by slow diffusion of a methanolic solution of the 
carboxylic acid ligand into an aqueous Cu(II) perchlorate solution 
at room temperature.
;

_diffrn_crystal_treatment        
; 
Crystal was attached with Paratone N oil to a 0.3 mm CryoLoop supported 
in a copper mounting pin, then quenched in a cold nitrogen gas from a gas
stream from an Oxford Cryosystems Cryostream.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1725
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20122
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.98
_diffrn_reflns_theta_max         29.72
_reflns_number_total             4893
_reflns_number_gt                4517
_reflns_threshold_expression     >2sigma(I)
_diffrn_measured_fraction_theta_max 0.910
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995

_computing_data_collection       'CrysAlisPro (Agilent, V 1.171.36.28)'
_computing_cell_refinement       'CrysAlisPro (Agilent, V 1.171.36.28)'
_computing_data_reduction        'CrysAlisPro (Agilent, V 1.171.36.28)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2008)'
_computing_publication_material  'enCIFer (CCDC, 2014)'

_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.

The asymmetric unit contains one Cu coordination polymer monomer, a 
perchlorate anion and two lattice water molecules (as a dimer). 
The hydrogen atoms of the aqua ligands (one per Cu) were located from the 
difference Fourier map and their coordinates were refined with O-H (0.84 Å) 
and H...H (1.33 Å) restraints, and Uiso(H) = 1.5Ueq(O). The hydrogen atoms 
of the two lattice water molecules could not be located from the difference 
Fourier map and have been omitted from the model. The perchlorate Cl-O bonds 
and angles were restrained to be equal using SADI commands.

DFIX 0.84 0.001 O3 H3A O3 H3B
DFIX 1.33 0.002 H3A H3B
SADI CL1 O11 CL1 O12 CL1 O13 CL1 O14
SADI O11 O12 O11 O13 O11 O14 O12 O13 O12 O14 O13 O14
ISOR 0.004 0.008 C12 C13 C14 C15 C16
ISOR 0.004 0.008 C22 C23 C24 C25 C26
ISOR 0.004 0.006 O11 O12 O13 O14
ISOR 0.002 0.004 O91 O92
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0638P)²+4.0032P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.009(19)
_refine_ls_number_reflns         4893
_refine_ls_number_parameters     295
_refine_ls_number_restraints     121
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1217
_refine_ls_wR_factor_gt          0.1173
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.125
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.972
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.096

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.69814(3) 0.11449(4) 0.37145(5) 0.01454(12) Uani 1 1 d . . .
Cl1 Cl 0.39072(14) 0.38734(14) 0.11496(9) 0.0483(4) Uani 1 1 d D . .
O1 O 0.3690(3) -0.1102(3) -0.03831(18) 0.0265(7) Uani 1 1 d . . .
O2 O 0.4887(2) 0.0050(4) -0.09958(18) 0.0269(7) Uani 1 1 d . . .
O3 O 0.8567(2) 0.2102(3) 0.39186(15) 0.0273(8) Uani 1 1 d D . .
O13 O 0.4736(5) 0.3007(8) 0.1484(3) 0.0893(19) Uani 1 1 d DU . .
O14 O 0.3036(5) 0.2937(8) 0.1182(4) 0.107(2) Uani 1 1 d DU . .
O11 O 0.3837(5) 0.5226(5) 0.1528(3) 0.0738(15) Uani 1 1 d DU . .
O12 O 0.4148(5) 0.4142(7) 0.0445(3) 0.0788(16) Uani 1 1 d DU . .
O91 O 0.6257(5) 0.3748(6) 0.0078(3) 0.0768(17) Uani 1 1 d U . .
N1 N 0.6499(2) 0.3174(4) 0.3438(2) 0.0234(8) Uani 1 1 d . . .
N2 N 0.7537(2) -0.0950(3) 0.3763(3) 0.0232(7) Uani 1 1 d . . .
N3 N 0.7231(3) 0.0868(4) 0.2689(2) 0.0205(7) Uani 1 1 d . . .
C11 C 0.7415(4) 0.2398(5) 0.2407(3) 0.0336(11) Uani 1 1 d . . .
H11A H 0.7265 0.2409 0.1906 0.040 Uiso 1 1 calc R . .
H11B H 0.8142 0.2684 0.2474 0.040 Uiso 1 1 calc R . .
C12 C 0.6725(4) 0.3516(5) 0.2778(3) 0.0297(10) Uani 1 1 d U . .
C13 C 0.6375(5) 0.4829(6) 0.2473(4) 0.0466(14) Uani 1 1 d U . .
H13 H 0.6510 0.5052 0.2001 0.056 Uiso 1 1 calc R . .
C14 C 0.5809(5) 0.5822(7) 0.2892(4) 0.0520(15) Uani 1 1 d U . .
H14 H 0.5545 0.6730 0.2697 0.062 Uiso 1 1 calc R . .
C15 C 0.5629(4) 0.5522(6) 0.3563(4) 0.0440(14) Uani 1 1 d U . .
H15 H 0.5277 0.6234 0.3845 0.053 Uiso 1 1 calc R . .
C16 C 0.5970(3) 0.4139(5) 0.3838(4) 0.0334(12) Uani 1 1 d U . .
H16 H 0.5828 0.3888 0.4306 0.040 Uiso 1 1 calc R . .
C21 C 0.8127(3) -0.0185(6) 0.2650(3) 0.0299(11) Uani 1 1 d . . .
H21A H 0.8772 0.0388 0.2720 0.036 Uiso 1 1 calc R . .
H21B H 0.8154 -0.0665 0.2188 0.036 Uiso 1 1 calc R . .
C22 C 0.8021(3) -0.1389(5) 0.3199(3) 0.0266(10) Uani 1 1 d U . .
C23 C 0.8429(4) -0.2853(6) 0.3133(3) 0.0356(12) Uani 1 1 d U . .
H23 H 0.8768 -0.3156 0.2722 0.043 Uiso 1 1 calc R . .
C24 C 0.8329(3) -0.3823(5) 0.3670(5) 0.0402(12) Uani 1 1 d U . .
H24 H 0.8598 -0.4820 0.3632 0.048 Uiso 1 1 calc R . .
C25 C 0.7838(4) -0.3383(6) 0.4276(3) 0.0385(12) Uani 1 1 d U . .
H25 H 0.7768 -0.4058 0.4656 0.046 Uiso 1 1 calc R . .
C26 C 0.7455(4) -0.1912(5) 0.4301(3) 0.0309(10) Uani 1 1 d U . .
H26 H 0.7125 -0.1574 0.4710 0.037 Uiso 1 1 calc R . .
C31 C 0.6279(3) 0.0163(5) 0.2393(2) 0.0208(8) Uani 1 1 d . . .
H31A H 0.5695 0.0848 0.2488 0.025 Uiso 1 1 calc R . .
H31B H 0.6147 -0.0799 0.2642 0.025 Uiso 1 1 calc R . .
C32 C 0.6298(4) -0.0173(6) 0.1619(3) 0.0283(10) Uani 1 1 d . . .
H32A H 0.6250 0.0790 0.1358 0.034 Uiso 1 1 calc R . .
H32B H 0.6956 -0.0665 0.1497 0.034 Uiso 1 1 calc R . .
C33 C 0.5434(7) -0.1182(6) 0.1420(3) 0.057(2) Uani 1 1 d . . .
H33A H 0.4787 -0.0720 0.1584 0.069 Uiso 1 1 calc R . .
H33B H 0.5517 -0.2163 0.1662 0.069 Uiso 1 1 calc R . .
C34 C 0.5337(5) -0.1492(6) 0.0648(3) 0.0427(15) Uani 1 1 d . . .
H34A H 0.5984 -0.1950 0.0480 0.051 Uiso 1 1 calc R . .
H34B H 0.4782 -0.2241 0.0573 0.051 Uiso 1 1 calc R . .
C35 C 0.5114(4) -0.0120(6) 0.0232(3) 0.0358(12) Uani 1 1 d . . .
H35A H 0.5771 0.0393 0.0124 0.043 Uiso 1 1 calc R . .
H35B H 0.4701 0.0585 0.0516 0.043 Uiso 1 1 calc R . .
C36 C 0.4552(3) -0.0410(5) -0.0435(3) 0.0257(9) Uani 1 1 d . . .
H3A H 0.857(4) 0.259(5) 0.4292(15) 0.039 Uiso 1 1 d D . .
H3B H 0.908(3) 0.152(5) 0.394(2) 0.039 Uiso 1 1 d D . .
O92 O 0.7781(5) 0.2522(7) 0.0745(4) 0.0813(17) Uani 1 1 d U . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.956(3) 2_655 ?
Cu1 N1 1.971(3) . ?
Cu1 N2 1.987(3) . ?
Cu1 N3 2.027(4) . ?
Cu1 O3 2.269(3) . ?
Cl1 O11 1.403(5) . ?
Cl1 O14 1.406(6) . ?
Cl1 O12 1.421(6) . ?
Cl1 O13 1.474(6) . ?
O1 C36 1.283(5) . ?
O1 Cu1 1.956(3) 2_654 ?
O2 C36 1.239(6) . ?
O3 H3A 0.8400(12) . ?
O3 H3B 0.8400(12) . ?
N1 C16 1.342(6) . ?
N1 C12 1.347(7) . ?
N2 C22 1.319(7) . ?
N2 C26 1.348(7) . ?
N3 C11 1.475(6) . ?
N3 C21 1.495(6) . ?
N3 C31 1.502(5) . ?
C11 C12 1.515(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.379(7) . ?
C13 C14 1.404(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.347(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.403(7) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C22 1.510(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.402(6) . ?
C23 C24 1.351(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.393(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(7) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C32 1.529(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.487(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.526(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.482(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.508(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?

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 Cu1 N1 96.72(15) 2_655 . ?
O1 Cu1 N2 95.95(18) 2_655 . ?
N1 Cu1 N2 166.8(2) . . ?
O1 Cu1 N3 160.97(13) 2_655 . ?
N1 Cu1 N3 83.96(16) . . ?
N2 Cu1 N3 82.85(19) . . ?
O1 Cu1 O3 105.06(13) 2_655 . ?
N1 Cu1 O3 90.03(12) . . ?
N2 Cu1 O3 90.29(12) . . ?
N3 Cu1 O3 93.95(13) . . ?
O11 Cl1 O14 115.0(4) . . ?
O11 Cl1 O12 112.0(4) . . ?
O14 Cl1 O12 108.6(4) . . ?
O11 Cl1 O13 105.0(4) . . ?
O14 Cl1 O13 105.6(4) . . ?
O12 Cl1 O13 110.2(4) . . ?
C36 O1 Cu1 109.4(3) . 2_654 ?
Cu1 O3 H3A 110(4) . . ?
Cu1 O3 H3B 120(4) . . ?
H3A O3 H3B 104.7(3) . . ?
C16 N1 C12 121.3(4) . . ?
C16 N1 Cu1 125.7(4) . . ?
C12 N1 Cu1 113.0(3) . . ?
C22 N2 C26 119.5(4) . . ?
C22 N2 Cu1 114.1(4) . . ?
C26 N2 Cu1 126.3(4) . . ?
C11 N3 C21 115.0(4) . . ?
C11 N3 C31 111.8(4) . . ?
C21 N3 C31 111.7(3) . . ?
C11 N3 Cu1 106.2(3) . . ?
C21 N3 Cu1 104.5(3) . . ?
C31 N3 Cu1 106.9(3) . . ?
N3 C11 C12 108.9(4) . . ?
N3 C11 H11A 109.9 . . ?
C12 C11 H11A 109.9 . . ?
N3 C11 H11B 109.9 . . ?
C12 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
N1 C12 C13 121.5(6) . . ?
N1 C12 C11 115.8(4) . . ?
C13 C12 C11 122.7(5) . . ?
C12 C13 C14 116.8(6) . . ?
C12 C13 H13 121.6 . . ?
C14 C13 H13 121.6 . . ?
C15 C14 C13 121.9(5) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C14 C15 C16 118.8(6) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
N1 C16 C15 119.7(6) . . ?
N1 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
N3 C21 C22 109.2(4) . . ?
N3 C21 H21A 109.8 . . ?
C22 C21 H21A 109.8 . . ?
N3 C21 H21B 109.8 . . ?
C22 C21 H21B 109.8 . . ?
H21A C21 H21B 108.3 . . ?
N2 C22 C23 121.8(5) . . ?
N2 C22 C21 114.9(4) . . ?
C23 C22 C21 123.3(5) . . ?
C24 C23 C22 118.4(5) . . ?
C24 C23 H23 120.8 . . ?
C22 C23 H23 120.8 . . ?
C23 C24 C25 121.1(5) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C26 C25 C24 117.0(5) . . ?
C26 C25 H25 121.5 . . ?
C24 C25 H25 121.5 . . ?
N2 C26 C25 122.1(5) . . ?
N2 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
N3 C31 C32 116.2(4) . . ?
N3 C31 H31A 108.2 . . ?
C32 C31 H31A 108.2 . . ?
N3 C31 H31B 108.2 . . ?
C32 C31 H31B 108.2 . . ?
H31A C31 H31B 107.4 . . ?
C33 C32 C31 111.0(5) . . ?
C33 C32 H32A 109.4 . . ?
C31 C32 H32A 109.4 . . ?
C33 C32 H32B 109.4 . . ?
C31 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C32 C33 C34 115.1(6) . . ?
C32 C33 H33A 108.5 . . ?
C34 C33 H33A 108.5 . . ?
C32 C33 H33B 108.5 . . ?
C34 C33 H33B 108.5 . . ?
H33A C33 H33B 107.5 . . ?
C35 C34 C33 113.7(5) . . ?
C35 C34 H34A 108.8 . . ?
C33 C34 H34A 108.8 . . ?
C35 C34 H34B 108.8 . . ?
C33 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
C34 C35 C36 115.0(4) . . ?
C34 C35 H35A 108.5 . . ?
C36 C35 H35A 108.5 . . ?
C34 C35 H35B 108.5 . . ?
C36 C35 H35B 108.5 . . ?
H35A C35 H35B 107.5 . . ?
O2 C36 O1 122.2(4) . . ?
O2 C36 C35 121.6(4) . . ?
O1 C36 C35 116.1(4) . . ?

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
O1 Cu1 N1 C16 5.9(4) 2_655 . . . ?
N2 Cu1 N1 C16 169.3(5) . . . . ?
N3 Cu1 N1 C16 166.7(4) . . . . ?
O3 Cu1 N1 C16 -99.3(3) . . . . ?
O1 Cu1 N1 C12 -172.2(3) 2_655 . . . ?
N2 Cu1 N1 C12 -8.8(7) . . . . ?
N3 Cu1 N1 C12 -11.3(3) . . . . ?
O3 Cu1 N1 C12 82.6(3) . . . . ?
O1 Cu1 N2 C22 176.5(3) 2_655 . . . ?
N1 Cu1 N2 C22 13.0(7) . . . . ?
N3 Cu1 N2 C22 15.6(3) . . . . ?
O3 Cu1 N2 C22 -78.3(3) . . . . ?
O1 Cu1 N2 C26 -3.1(4) 2_655 . . . ?
N1 Cu1 N2 C26 -166.5(5) . . . . ?
N3 Cu1 N2 C26 -163.9(4) . . . . ?
O3 Cu1 N2 C26 102.1(4) . . . . ?
O1 Cu1 N3 C11 120.2(5) 2_655 . . . ?
N1 Cu1 N3 C11 27.1(3) . . . . ?
N2 Cu1 N3 C11 -152.3(3) . . . . ?
O3 Cu1 N3 C11 -62.5(3) . . . . ?
O1 Cu1 N3 C21 -117.8(4) 2_655 . . . ?
N1 Cu1 N3 C21 149.1(3) . . . . ?
N2 Cu1 N3 C21 -30.3(3) . . . . ?
O3 Cu1 N3 C21 59.5(3) . . . . ?
O1 Cu1 N3 C31 0.8(6) 2_655 . . . ?
N1 Cu1 N3 C31 -92.3(3) . . . . ?
N2 Cu1 N3 C31 88.3(3) . . . . ?
O3 Cu1 N3 C31 178.1(3) . . . . ?
C21 N3 C11 C12 -151.8(4) . . . . ?
C31 N3 C11 C12 79.5(5) . . . . ?
Cu1 N3 C11 C12 -36.7(4) . . . . ?
C16 N1 C12 C13 -3.8(6) . . . . ?
Cu1 N1 C12 C13 174.4(4) . . . . ?
C16 N1 C12 C11 174.1(4) . . . . ?
Cu1 N1 C12 C11 -7.7(5) . . . . ?
N3 C11 C12 N1 30.7(5) . . . . ?
N3 C11 C12 C13 -151.4(4) . . . . ?
N1 C12 C13 C14 2.7(7) . . . . ?
C11 C12 C13 C14 -175.1(4) . . . . ?
C12 C13 C14 C15 1.0(8) . . . . ?
C13 C14 C15 C16 -3.5(8) . . . . ?
C12 N1 C16 C15 1.2(6) . . . . ?
Cu1 N1 C16 C15 -176.8(3) . . . . ?
C14 C15 C16 N1 2.5(7) . . . . ?
C11 N3 C21 C22 155.7(4) . . . . ?
C31 N3 C21 C22 -75.5(4) . . . . ?
Cu1 N3 C21 C22 39.7(4) . . . . ?
C26 N2 C22 C23 2.0(6) . . . . ?
Cu1 N2 C22 C23 -177.6(3) . . . . ?
C26 N2 C22 C21 -176.1(4) . . . . ?
Cu1 N2 C22 C21 4.3(5) . . . . ?
N3 C21 C22 N2 -30.6(5) . . . . ?
N3 C21 C22 C23 151.4(4) . . . . ?
N2 C22 C23 C24 -0.8(7) . . . . ?
C21 C22 C23 C24 177.1(4) . . . . ?
C22 C23 C24 C25 -0.3(7) . . . . ?
C23 C24 C25 C26 0.3(7) . . . . ?
C22 N2 C26 C25 -2.0(7) . . . . ?
Cu1 N2 C26 C25 177.5(3) . . . . ?
C24 C25 C26 N2 0.9(7) . . . . ?
C11 N3 C31 C32 65.0(5) . . . . ?
C21 N3 C31 C32 -65.4(5) . . . . ?
Cu1 N3 C31 C32 -179.2(3) . . . . ?
N3 C31 C32 C33 166.6(4) . . . . ?
C31 C32 C33 C34 175.6(5) . . . . ?
C32 C33 C34 C35 -63.5(9) . . . . ?
C33 C34 C35 C36 -153.2(6) . . . . ?
Cu1 O1 C36 O2 -3.9(6) 2_654 . . . ?
Cu1 O1 C36 C35 173.2(4) 2_654 . . . ?
C34 C35 C36 O2 -125.9(6) . . . . ?
C34 C35 C36 O1 56.9(7) . . . . ?


# start Validation Reply Form
_vrf_PLAT306_nl_kr9              
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O91 Check 
RESPONSE: The hydrogens of the lattice water (O91, O92) could not be clearly 
located from the difference Fourier map and have been omitted from the model.
;
_vrf_PLAT430_nl_kr9              
;
PROBLEM: Short Inter D...A Contact  O1     ..  O92     ..       2.78 Ang.  
RESPONSE: This close contact is typical for O---H2O with a hydrogen 
bonding interaction.
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol/water'
####################################################################### 
# 
# 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_7_Zn-C7

_database_code_depnum_ccdc_archive 'CCDC 1037293'
_audit_update_record             
;
2015-02-22 deposited with the CCDC.
2015-03-09 downloaded from the CCDC.
;

_audit_block_code                nl_kr7
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H28 N3 O3 Zn 1+, Cl O4 1-'
_chemical_formula_sum            'C20 H28 Cl N3 O7 Zn'
_chemical_formula_weight         523.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   I41/a

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+3/4, x+1/4, z+1/4'
'-x, -y+1/2, z'
'y+1/4, -x+1/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'-x+1/2, -y+1, z+1/2'
'y+3/4, -x+3/4, z+3/4'
'-x, -y, -z'
'y-3/4, -x-1/4, -z-1/4'
'x, y-1/2, -z'
'-y-1/4, x-1/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'x+1/2, y, -z+1/2'
'-y+1/4, x+1/4, -z+1/4'

_cell_length_a                   16.9390(2)
_cell_length_b                   16.9390(2)
_cell_length_c                   33.5981(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     9640.3(2)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    10612
_cell_measurement_theta_min      3.688
_cell_measurement_theta_max      74.499

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4352
_exptl_absorpt_coefficient_mu    2.820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4473
_exptl_absorpt_correction_T_max  0.5509
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies, Version 1.171.36.28, 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_crystal_preparation       
;
Crystals were grown by slow diffusion of a methanolic solution of the 
carboxylic acid ligand into an aqueous Zn(II) perchlorate solution 
at room temperature.
;

_diffrn_crystal_treatment        
; 
Crystal was attached with Paratone N oil to a 0.3 mm CryoLoop supported 
in a copper mounting pin, then quenched in a cold nitrogen gas from a gas
stream from an Oxford Cryosystems Cryostream.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1725
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18903
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0151
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         4.73
_diffrn_reflns_theta_max         74.85
_reflns_number_total             4814
_reflns_number_gt                4197
_reflns_threshold_expression     >2sigma(I)
_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        67.00
_diffrn_measured_fraction_theta_full 0.994

_computing_data_collection       'CrysAlisPro (Agilent, V 1.171.36.28)'
_computing_cell_refinement       'CrysAlisPro (Agilent, V 1.171.36.28)'
_computing_data_reduction        'CrysAlisPro (Agilent, V 1.171.36.28)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2008)'
_computing_publication_material  'enCIFer (CCDC, 2014)'

_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. 

The asymmetric unit contains one cationic Zn-carboxylate complex, a 
perchlorate anion, but no solvent. A two-fold axis generates an equivalent 
Zn-carboxylate resulting in a 2:2 macrocycle. The C7 alkyl chain 
linking the amine and carboxylate is disordered and was modelled over three 
conformations refining to 0.35/0.35/0.3 occupancies and restrained (SADI) to 
ensure similar and sensible geometrical parameters. The perchlorate anion 
is disordered and was modelled over two sites, refining to equal occupancies. 
The perchlorate is rotationally disordered at one site, modelled with two 
equal orientations with the use of SADI restraints.
The hydrogen atoms of the aqua ligand were located from the difference 
Fourier map and their coordinates were refined with O-H (0.84 Å) 
and H...H (1.33 Å) restraints, and Uiso(H) = 1.5Ueq(O). 

SIMU 0.02 0.04 0.9
DELU 0.01 0.01
DFIX 0.84 0.001 O3 H31 O3 H32
DFIX 1.33 0.02 H31 H32
SADI N3 C31 N3 C41 N3 C51
SADI C31 C32 C32 C33 C33 C34 C34 C35 C35 C36 C36 C37
SADI C41 C42 C42 C43 C43 C44 C44 C45 C45 C46 C46 C47
SADI C51 C52 C52 C53 C53 C54 C54 C55 C55 C56 C56 C57
SADI C31 C33 C32 C34 C33 C35 C34 C36 C35 C37
SADI C41 C43 C42 C44 C43 C45 C44 C46 C45 C47
SADI C51 C53 C52 C54 C53 C55 C54 C56 C55 C57
SADI CL1 O11 CL1 O12 CL1 O13 CL1 O14 CL1' O11' CL1' O12' CL1' O13' CL1' O14'
SADI O11 O12 O11 O13 O11 O14 O12 O13 O12 O14 O13 O14
SADI O11' O12' O11' O13' O11' O14' O12' O13' O12' O14' O13' O14'
SADI 0.01 CL2 O21 CL2 O22 CL2 O23 CL2 O24
SADI 0.02 O21 O22 O21 O23 O21 O24 O22 O23 O22 O24 O23 O24
EADP C31 C41 C51
EADP O11 O11'
EADP O12 O12'
EADP O13 O13'
EADP O14 O14'
ISOR 0.01 0.02 N1 C11 C12 C13 C14 C15 C16
ISOR 0.01 0.02 N2 C21 C22 C23 C24 C25 C26
ISOR 0.01 0.02 CL1 CL1'
ISOR 0.01 0.02 CL2
ISOR 0.01 0.02 O21 O22 O23 O24
ISOR 0.01 0.02 O11 O11' O12 O12' O13 O13' O14 O14'
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1611P)²+20.8508P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4814
_refine_ls_number_parameters     467
_refine_ls_number_restraints     575
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0863
_refine_ls_wR_factor_ref         0.2686
_refine_ls_wR_factor_gt          0.2584
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.162
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.819
_refine_diff_density_min         -1.001
_refine_diff_density_rms         0.086

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.19829(5) 0.42719(4) 0.101174(19) 0.0710(3) Uani 1 1 d U . .
Cl1 Cl 0.4311(5) 0.8086(6) 0.0473(3) 0.109(2) Uani 0.25 1 d PDU . 1
Cl2 Cl 0.0000 0.2500 0.03535(5) 0.0776(5) Uani 1 2 d SDU . .
O1 O 0.7780(3) 0.1393(2) 0.05428(11) 0.0850(11) Uani 1 1 d U . .
O2 O 0.7807(2) 0.2276(2) 0.10175(10) 0.0760(10) Uani 1 1 d U . .
O3 O 0.0833(3) 0.3897(3) 0.10924(13) 0.0831(10) Uani 1 1 d DU . .
H31 H 0.078(4) 0.3410(11) 0.105(3) 0.125 Uiso 1 1 d D . .
H32 H 0.044(3) 0.406(4) 0.122(2) 0.125 Uiso 1 1 d D . .
O11 O 0.4639(14) 0.8621(15) 0.0782(7) 0.147(5) Uani 0.25 1 d PDU A 1
O12 O 0.3850(14) 0.8579(13) 0.0215(7) 0.147(6) Uani 0.25 1 d PDU B 1
O13 O 0.3815(10) 0.7567(11) 0.0685(7) 0.112(4) Uani 0.25 1 d PDU C 1
O14 O 0.4940(12) 0.7738(12) 0.0274(6) 0.130(5) Uani 0.25 1 d PDU . 1
O21 O 0.0000 0.2500 0.07670(19) 0.147(3) Uani 1 2 d SDU D 1
O22 O 0.0828(5) 0.2508(11) 0.0282(5) 0.168(5) Uani 0.50 1 d PDU . 1
O23 O -0.0333(11) 0.1849(8) 0.0185(4) 0.156(5) Uani 0.50 1 d PDU . 1
O24 O -0.0280(11) 0.3223(7) 0.0209(4) 0.160(5) Uani 0.50 1 d PDU . 1
N1 N 0.1650(3) 0.5410(3) 0.08365(12) 0.0670(10) Uani 1 1 d U E .
N2 N 0.2327(3) 0.4173(3) 0.15961(14) 0.0787(12) Uani 1 1 d U E .
N3 N 0.3150(3) 0.4880(3) 0.09968(15) 0.0836(13) Uani 1 1 d DU . .
C11 C 0.3061(4) 0.5549(4) 0.0714(2) 0.0919(17) Uani 1 1 d U E .
H11A H 0.3159 0.5361 0.0439 0.110 Uiso 1 1 calc R . .
H11B H 0.3455 0.5962 0.0776 0.110 Uiso 1 1 calc R . .
C12 C 0.2244(4) 0.5894(3) 0.07390(16) 0.0762(13) Uani 1 1 d U . .
C13 C 0.2110(4) 0.6678(4) 0.06320(19) 0.0884(16) Uani 1 1 d U E .
H13 H 0.2536 0.7023 0.0574 0.106 Uiso 1 1 calc R . .
C14 C 0.1344(5) 0.6934(4) 0.0614(2) 0.103(2) Uani 1 1 d U . .
H14 H 0.1232 0.7459 0.0532 0.123 Uiso 1 1 calc R E .
C15 C 0.0739(4) 0.6437(4) 0.07145(19) 0.0896(17) Uani 1 1 d U E .
H15 H 0.0208 0.6616 0.0707 0.108 Uiso 1 1 calc R . .
C16 C 0.0909(3) 0.5679(3) 0.08257(15) 0.0728(13) Uani 1 1 d U . .
H16 H 0.0490 0.5335 0.0897 0.087 Uiso 1 1 calc R E .
C21 C 0.3269(5) 0.5166(5) 0.1409(2) 0.0978(18) Uani 1 1 d DU E .
H21A H 0.2999 0.5680 0.1443 0.117 Uiso 1 1 calc R . .
H21B H 0.3839 0.5248 0.1458 0.117 Uiso 1 1 calc R . .
C22 C 0.2947(4) 0.4580(4) 0.17093(18) 0.0855(15) Uani 1 1 d U . .
C23 C 0.3280(4) 0.4483(5) 0.2089(2) 0.0983(19) Uani 1 1 d U E .
H23 H 0.3724 0.4787 0.2168 0.118 Uiso 1 1 calc R . .
C24 C 0.2959(4) 0.3952(5) 0.2340(2) 0.103(2) Uani 1 1 d U . .
H24 H 0.3186 0.3874 0.2596 0.124 Uiso 1 1 calc R E .
C25 C 0.2294(5) 0.3516(5) 0.22286(19) 0.0980(18) Uani 1 1 d U E .
H25 H 0.2055 0.3143 0.2402 0.118 Uiso 1 1 calc R . .
C26 C 0.2002(4) 0.3660(4) 0.18479(16) 0.0845(15) Uani 1 1 d U . .
H26 H 0.1548 0.3378 0.1763 0.101 Uiso 1 1 calc R E .
C31 C 0.3766(9) 0.4359(10) 0.0827(8) 0.074(3) Uani 0.35 1 d PDU E 1
H31A H 0.3572 0.4143 0.0571 0.089 Uiso 0.35 1 calc PR E 1
H31B H 0.3849 0.3908 0.1010 0.089 Uiso 0.35 1 calc PR E 1
C32 C 0.4544(7) 0.4756(9) 0.0756(5) 0.069(4) Uani 0.35 1 d PDU E 1
H32A H 0.4472 0.5189 0.0561 0.083 Uiso 0.35 1 calc PR E 1
H32B H 0.4734 0.4991 0.1008 0.083 Uiso 0.35 1 calc PR E 1
C33 C 0.5148(6) 0.4192(9) 0.0602(5) 0.066(3) Uani 0.35 1 d PDU E 1
H33A H 0.5284 0.3825 0.0821 0.079 Uiso 0.35 1 calc PR E 1
H33B H 0.4898 0.3874 0.0390 0.079 Uiso 0.35 1 calc PR E 1
C34 C 0.5882(6) 0.4510(8) 0.0444(5) 0.082(4) Uani 0.35 1 d PDU E 1
H34A H 0.6119 0.4845 0.0654 0.099 Uiso 0.35 1 calc PR E 1
H34B H 0.5744 0.4863 0.0220 0.099 Uiso 0.35 1 calc PR E 1
C35 C 0.6498(7) 0.3967(8) 0.0304(4) 0.067(3) Uani 0.35 1 d PDU E 1
H35A H 0.6950 0.4289 0.0211 0.081 Uiso 0.35 1 calc PR E 1
H35B H 0.6289 0.3684 0.0069 0.081 Uiso 0.35 1 calc PR E 1
C36 C 0.6804(13) 0.3370(14) 0.0587(8) 0.064(4) Uani 0.35 1 d PDU E 1
H36A H 0.6350 0.3120 0.0723 0.076 Uiso 0.35 1 calc PR E 1
H36B H 0.7121 0.3645 0.0792 0.076 Uiso 0.35 1 calc PR E 1
C37 C 0.7299(15) 0.2736(16) 0.0406(9) 0.064(4) Uani 0.35 1 d PDU E 1
H37A H 0.7719 0.3003 0.0252 0.076 Uiso 0.35 1 calc PR E 1
H37B H 0.6962 0.2457 0.0211 0.076 Uiso 0.35 1 calc PR E 1
C38 C 0.7708(4) 0.2096(3) 0.06593(16) 0.0763(14) Uani 1 1 d U . .
C41 C 0.3922(10) 0.4496(10) 0.0860(7) 0.074(3) Uani 0.35 1 d PDU E -2
H41A H 0.3865 0.4343 0.0577 0.089 Uiso 0.35 1 calc PR E -2
H41B H 0.4348 0.4895 0.0875 0.089 Uiso 0.35 1 calc PR E -2
C42 C 0.4177(7) 0.3774(8) 0.1095(5) 0.073(3) Uani 0.35 1 d PDU E -2
H42A H 0.4424 0.3953 0.1346 0.087 Uiso 0.35 1 calc PR E -2
H42B H 0.3702 0.3465 0.1165 0.087 Uiso 0.35 1 calc PR E -2
C43 C 0.4749(7) 0.3241(8) 0.0882(5) 0.070(3) Uani 0.35 1 d PDU E -2
H43A H 0.4498 0.3058 0.0632 0.084 Uiso 0.35 1 calc PR E -2
H43B H 0.4842 0.2770 0.1050 0.084 Uiso 0.35 1 calc PR E -2
C44 C 0.5545(7) 0.3603(8) 0.0778(4) 0.062(3) Uani 0.35 1 d PDU E -2
H44A H 0.5763 0.3862 0.1018 0.075 Uiso 0.35 1 calc PR E -2
H44B H 0.5467 0.4014 0.0573 0.075 Uiso 0.35 1 calc PR E -2
C45 C 0.6139(7) 0.3002(8) 0.0626(5) 0.062(3) Uani 0.35 1 d PDU E -2
H45A H 0.6216 0.2595 0.0834 0.074 Uiso 0.35 1 calc PR E -2
H45B H 0.5909 0.2736 0.0390 0.074 Uiso 0.35 1 calc PR E -2
C46 C 0.6936(12) 0.3324(14) 0.0512(9) 0.066(5) Uani 0.35 1 d PDU E -2
H46A H 0.7186 0.3557 0.0751 0.079 Uiso 0.35 1 calc PR E -2
H46B H 0.6862 0.3753 0.0315 0.079 Uiso 0.35 1 calc PR E -2
C47 C 0.7492(15) 0.2713(19) 0.0337(12) 0.064(5) Uani 0.35 1 d PDU E -2
H47A H 0.7977 0.2974 0.0239 0.076 Uiso 0.35 1 calc PR E -2
H47B H 0.7235 0.2446 0.0109 0.076 Uiso 0.35 1 calc PR E -2
C51 C 0.3668(10) 0.4155(10) 0.0929(8) 0.074(3) Uani 0.30 1 d PDU E -3
H51A H 0.3488 0.3872 0.0688 0.089 Uiso 0.30 1 calc PR E -3
H51B H 0.3619 0.3792 0.1158 0.089 Uiso 0.30 1 calc PR E -3
C52 C 0.4534(8) 0.4399(10) 0.0878(6) 0.065(4) Uani 0.30 1 d PDU E -3
H52A H 0.4570 0.4827 0.0678 0.078 Uiso 0.30 1 calc PR E -3
H52B H 0.4738 0.4605 0.1134 0.078 Uiso 0.30 1 calc PR E -3
C53 C 0.5043(7) 0.3705(10) 0.0744(6) 0.063(3) Uani 0.30 1 d PDU E -3
H53A H 0.5038 0.3297 0.0955 0.075 Uiso 0.30 1 calc PR E -3
H53B H 0.4807 0.3470 0.0502 0.075 Uiso 0.30 1 calc PR E -3
C54 C 0.5895(6) 0.3930(8) 0.0656(5) 0.058(3) Uani 0.30 1 d PDU E -3
H54A H 0.6128 0.4182 0.0894 0.070 Uiso 0.30 1 calc PR E -3
H54B H 0.5905 0.4320 0.0436 0.070 Uiso 0.30 1 calc PR E -3
C55 C 0.6397(8) 0.3215(10) 0.0539(6) 0.058(4) Uani 0.30 1 d PDU E -3
H55A H 0.6375 0.2820 0.0756 0.070 Uiso 0.30 1 calc PR E -3
H55B H 0.6168 0.2970 0.0298 0.070 Uiso 0.30 1 calc PR E -3
C56 C 0.7251(9) 0.3420(11) 0.0458(7) 0.058(3) Uani 0.30 1 d PDU E -3
H56A H 0.7484 0.3657 0.0701 0.070 Uiso 0.30 1 calc PR E -3
H56B H 0.7275 0.3820 0.0244 0.070 Uiso 0.30 1 calc PR E -3
C57 C 0.7738(12) 0.2705(16) 0.0337(12) 0.058(4) Uani 0.30 1 d PDU E -3
H57A H 0.7528 0.2481 0.0087 0.070 Uiso 0.30 1 calc PR E -3
H57B H 0.8293 0.2866 0.0290 0.070 Uiso 0.30 1 calc PR E -3
Cl1' Cl 0.4359(5) 0.8525(6) 0.0499(3) 0.115(3) Uani 0.25 1 d PDU F 2
O13' O 0.3758(10) 0.7907(11) 0.0503(7) 0.112(4) Uani 0.25 1 d PDU F 2
O14' O 0.5085(10) 0.8257(13) 0.0335(7) 0.130(5) Uani 0.25 1 d PDU F 2
O12' O 0.4067(14) 0.9203(12) 0.0277(7) 0.147(6) Uani 0.25 1 d PDU F 2
O11' O 0.4470(15) 0.8775(16) 0.0917(5) 0.147(5) Uani 0.25 1 d PDU 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 1.978(4) 3_655 ?
Zn1 N2 2.055(4) . ?
Zn1 O3 2.067(5) . ?
Zn1 N1 2.093(4) . ?
Zn1 N3 2.230(6) . ?
Cl1 O14 1.390(15) . ?
Cl1 O13 1.409(15) . ?
Cl1 O12 1.435(15) . ?
Cl1 O11 1.485(16) . ?
Cl1 O14 2.00(2) 3_665 ?
Cl2 O23 1.363(8) . ?
Cl2 O23 1.363(8) 3 ?
Cl2 O21 1.389(6) . ?
Cl2 O24 1.401(8) 3 ?
Cl2 O24 1.401(8) . ?
Cl2 O22 1.423(8) . ?
Cl2 O22 1.423(8) 3 ?
O1 C38 1.259(7) . ?
O1 Zn1 1.978(4) 3_655 ?
O2 C38 1.253(6) . ?
O3 H31 0.8399(12) . ?
O3 H32 0.8400(12) . ?
O14 O14 0.83(4) 3_665 ?
O14 Cl1 2.00(2) 3_665 ?
O22 O23 1.413(18) 3 ?
O22 O24 1.568(18) 3 ?
O23 O24 1.048(17) 3 ?
O23 O22 1.413(18) 3 ?
O24 O23 1.048(17) 3 ?
O24 O22 1.568(18) 3 ?
N1 C16 1.335(7) . ?
N1 C12 1.339(8) . ?
N2 C22 1.312(8) . ?
N2 C26 1.332(8) . ?
N3 C21 1.481(8) . ?
N3 C31 1.482(13) . ?
N3 C11 1.487(9) . ?
N3 C51 1.527(14) . ?
N3 C41 1.532(13) . ?
C11 C12 1.505(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.394(8) . ?
C13 C14 1.369(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.368(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.369(8) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C22 1.516(11) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.406(9) . ?
C23 C24 1.347(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.398(12) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(8) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C32 1.498(15) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.493(13) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.455(13) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.469(12) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.481(16) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.492(16) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.54(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C57 1.50(4) . ?
C38 C47 1.55(4) . ?
C41 C42 1.517(16) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.506(13) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.520(13) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.521(13) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.505(16) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.517(16) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C51 C52 1.534(15) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.525(14) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.521(13) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.531(14) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.512(14) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.520(16) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
Cl1' O14' 1.422(15) . ?
Cl1' O12' 1.456(15) . ?
Cl1' O13' 1.462(15) . ?
Cl1' O11' 1.478(15) . ?

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 N2 131.08(18) 3_655 . ?
O1 Zn1 O3 96.96(18) 3_655 . ?
N2 Zn1 O3 96.7(2) . . ?
O1 Zn1 N1 110.79(16) 3_655 . ?
N2 Zn1 N1 114.84(18) . . ?
O3 Zn1 N1 93.79(18) . . ?
O1 Zn1 N3 93.71(19) 3_655 . ?
N2 Zn1 N3 78.9(2) . . ?
O3 Zn1 N3 168.69(17) . . ?
N1 Zn1 N3 78.86(18) . . ?
O14 Cl1 O13 115.9(11) . . ?
O14 Cl1 O12 111.9(11) . . ?
O13 Cl1 O12 110.1(10) . . ?
O14 Cl1 O11 108.0(11) . . ?
O13 Cl1 O11 104.5(10) . . ?
O12 Cl1 O11 105.7(11) . . ?
O14 Cl1 O14 19.4(14) . 3_665 ?
O13 Cl1 O14 96.5(12) . 3_665 ?
O12 Cl1 O14 123.3(11) . 3_665 ?
O11 Cl1 O14 115.0(12) . 3_665 ?
O23 Cl2 O23 130.8(13) . 3 ?
O23 Cl2 O21 114.6(6) . . ?
O23 Cl2 O21 114.6(6) 3 . ?
O23 Cl2 O24 44.5(7) . 3 ?
O23 Cl2 O24 115.0(7) 3 3 ?
O21 Cl2 O24 110.3(6) . 3 ?
O23 Cl2 O24 115.0(7) . . ?
O23 Cl2 O24 44.5(7) 3 . ?
O21 Cl2 O24 110.3(6) . . ?
O24 Cl2 O24 139.3(13) 3 . ?
O23 Cl2 O22 110.2(8) . . ?
O23 Cl2 O22 60.9(8) 3 . ?
O21 Cl2 O22 99.7(6) . . ?
O24 Cl2 O22 67.4(8) 3 . ?
O24 Cl2 O22 105.4(7) . . ?
O23 Cl2 O22 60.9(8) . 3 ?
O23 Cl2 O22 110.2(8) 3 3 ?
O21 Cl2 O22 99.7(6) . 3 ?
O24 Cl2 O22 105.4(7) 3 3 ?
O24 Cl2 O22 67.4(8) . 3 ?
O22 Cl2 O22 160.6(13) . 3 ?
C38 O1 Zn1 108.1(3) . 3_655 ?
Zn1 O3 H31 113(5) . . ?
Zn1 O3 H32 136(5) . . ?
H31 O3 H32 107(3) . . ?
O14 O14 Cl1 127(3) 3_665 . ?
O14 O14 Cl1 33.8(18) 3_665 3_665 ?
Cl1 O14 Cl1 128.4(14) . 3_665 ?
O23 O22 Cl2 57.4(5) 3 . ?
O23 O22 O24 102.7(9) 3 3 ?
Cl2 O22 O24 55.6(5) . 3 ?
O24 O23 Cl2 69.7(6) 3 . ?
O24 O23 O22 131.3(9) 3 3 ?
Cl2 O23 O22 61.7(5) . 3 ?
O23 O24 Cl2 65.8(6) 3 . ?
O23 O24 O22 120.5(10) 3 3 ?
Cl2 O24 O22 57.0(5) . 3 ?
C16 N1 C12 119.3(5) . . ?
C16 N1 Zn1 125.1(4) . . ?
C12 N1 Zn1 115.5(3) . . ?
C22 N2 C26 119.3(5) . . ?
C22 N2 Zn1 117.5(5) . . ?
C26 N2 Zn1 122.8(4) . . ?
C21 N3 C31 117.4(12) . . ?
C21 N3 C11 111.3(6) . . ?
C31 N3 C11 106.2(11) . . ?
C21 N3 C51 108.9(11) . . ?
C31 N3 C51 19.6(13) . . ?
C11 N3 C51 125.1(11) . . ?
C21 N3 C41 107.7(11) . . ?
C31 N3 C41 14.0(13) . . ?
C11 N3 C41 102.6(9) . . ?
C51 N3 C41 28.6(9) . . ?
C21 N3 Zn1 104.5(4) . . ?
C31 N3 Zn1 110.9(7) . . ?
C11 N3 Zn1 106.0(4) . . ?
C51 N3 Zn1 98.1(8) . . ?
C41 N3 Zn1 124.6(9) . . ?
N3 C11 C12 110.7(5) . . ?
N3 C11 H11A 109.5 . . ?
C12 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
N1 C12 C13 121.6(6) . . ?
N1 C12 C11 117.8(5) . . ?
C13 C12 C11 120.4(6) . . ?
C14 C13 C12 117.9(7) . . ?
C14 C13 H13 121.0 . . ?
C12 C13 H13 121.0 . . ?
C15 C14 C13 120.2(6) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 119.2(6) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
N1 C16 C15 121.7(6) . . ?
N1 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
N3 C21 C22 111.1(6) . . ?
N3 C21 H21A 109.4 . . ?
C22 C21 H21A 109.4 . . ?
N3 C21 H21B 109.4 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
N2 C22 C23 121.5(7) . . ?
N2 C22 C21 116.0(5) . . ?
C23 C22 C21 122.5(7) . . ?
C24 C23 C22 119.0(7) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C23 C24 C25 120.7(6) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C26 C25 C24 116.0(8) . . ?
C26 C25 H25 122.0 . . ?
C24 C25 H25 122.0 . . ?
N2 C26 C25 123.5(7) . . ?
N2 C26 H26 118.3 . . ?
C25 C26 H26 118.3 . . ?
N3 C31 C32 114.4(12) . . ?
N3 C31 H31A 108.7 . . ?
C32 C31 H31A 108.7 . . ?
N3 C31 H31B 108.7 . . ?
C32 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C33 C32 C31 111.7(12) . . ?
C33 C32 H32A 109.3 . . ?
C31 C32 H32A 109.3 . . ?
C33 C32 H32B 109.3 . . ?
C31 C32 H32B 109.3 . . ?
H32A C32 H32B 107.9 . . ?
C34 C33 C32 118.3(12) . . ?
C34 C33 H33A 107.7 . . ?
C32 C33 H33A 107.7 . . ?
C34 C33 H33B 107.7 . . ?
C32 C33 H33B 107.7 . . ?
H33A C33 H33B 107.1 . . ?
C33 C34 C35 119.5(11) . . ?
C33 C34 H34A 107.4 . . ?
C35 C34 H34A 107.4 . . ?
C33 C34 H34B 107.4 . . ?
C35 C34 H34B 107.4 . . ?
H34A C34 H34B 107.0 . . ?
C34 C35 C36 118.0(12) . . ?
C34 C35 H35A 107.8 . . ?
C36 C35 H35A 107.8 . . ?
C34 C35 H35B 107.8 . . ?
C36 C35 H35B 107.8 . . ?
H35A C35 H35B 107.1 . . ?
C35 C36 C37 115.3(17) . . ?
C35 C36 H36A 108.4 . . ?
C37 C36 H36A 108.4 . . ?
C35 C36 H36B 108.4 . . ?
C37 C36 H36B 108.4 . . ?
H36A C36 H36B 107.5 . . ?
C36 C37 C38 122.3(19) . . ?
C36 C37 H37A 106.8 . . ?
C38 C37 H37A 106.8 . . ?
C36 C37 H37B 106.8 . . ?
C38 C37 H37B 106.8 . . ?
H37A C37 H37B 106.6 . . ?
O2 C38 O1 121.1(5) . . ?
O2 C38 C57 121.4(13) . . ?
O1 C38 C57 115.1(12) . . ?
O2 C38 C37 114.7(12) . . ?
O1 C38 C37 122.5(13) . . ?
C57 C38 C37 29.7(11) . . ?
O2 C38 C47 122.6(15) . . ?
O1 C38 C47 116.3(14) . . ?
C57 C38 C47 15.6(12) . . ?
C37 C38 C47 15.0(11) . . ?
C42 C41 N3 115.4(14) . . ?
C42 C41 H41A 108.4 . . ?
N3 C41 H41A 108.4 . . ?
C42 C41 H41B 108.4 . . ?
N3 C41 H41B 108.4 . . ?
H41A C41 H41B 107.5 . . ?
C43 C42 C41 114.7(12) . . ?
C43 C42 H42A 108.6 . . ?
C41 C42 H42A 108.6 . . ?
C43 C42 H42B 108.6 . . ?
C41 C42 H42B 108.6 . . ?
H42A C42 H42B 107.6 . . ?
C42 C43 C44 115.9(10) . . ?
C42 C43 H43A 108.3 . . ?
C44 C43 H43A 108.3 . . ?
C42 C43 H43B 108.3 . . ?
C44 C43 H43B 108.3 . . ?
H43A C43 H43B 107.4 . . ?
C43 C44 C45 113.2(10) . . ?
C43 C44 H44A 108.9 . . ?
C45 C44 H44A 108.9 . . ?
C43 C44 H44B 108.9 . . ?
C45 C44 H44B 108.9 . . ?
H44A C44 H44B 107.7 . . ?
C46 C45 C44 115.9(13) . . ?
C46 C45 H45A 108.3 . . ?
C44 C45 H45A 108.3 . . ?
C46 C45 H45B 108.3 . . ?
C44 C45 H45B 108.3 . . ?
H45A C45 H45B 107.4 . . ?
C45 C46 C47 114.1(16) . . ?
C45 C46 H46A 108.7 . . ?
C47 C46 H46A 108.7 . . ?
C45 C46 H46B 108.7 . . ?
C47 C46 H46B 108.7 . . ?
H46A C46 H46B 107.6 . . ?
C46 C47 C38 110(2) . . ?
C46 C47 H47A 109.7 . . ?
C38 C47 H47A 109.7 . . ?
C46 C47 H47B 109.7 . . ?
C38 C47 H47B 109.7 . . ?
H47A C47 H47B 108.2 . . ?
N3 C51 C52 110.5(13) . . ?
N3 C51 H51A 109.6 . . ?
C52 C51 H51A 109.6 . . ?
N3 C51 H51B 109.6 . . ?
C52 C51 H51B 109.6 . . ?
H51A C51 H51B 108.1 . . ?
C53 C52 C51 111.5(13) . . ?
C53 C52 H52A 109.3 . . ?
C51 C52 H52A 109.3 . . ?
C53 C52 H52B 109.3 . . ?
C51 C52 H52B 109.3 . . ?
H52A C52 H52B 108.0 . . ?
C54 C53 C52 113.6(13) . . ?
C54 C53 H53A 108.8 . . ?
C52 C53 H53A 108.8 . . ?
C54 C53 H53B 108.8 . . ?
C52 C53 H53B 108.8 . . ?
H53A C53 H53B 107.7 . . ?
C53 C54 C55 112.3(12) . . ?
C53 C54 H54A 109.1 . . ?
C55 C54 H54A 109.1 . . ?
C53 C54 H54B 109.1 . . ?
C55 C54 H54B 109.1 . . ?
H54A C54 H54B 107.9 . . ?
C56 C55 C54 113.3(14) . . ?
C56 C55 H55A 108.9 . . ?
C54 C55 H55A 108.9 . . ?
C56 C55 H55B 108.9 . . ?
C54 C55 H55B 108.9 . . ?
H55A C55 H55B 107.7 . . ?
C55 C56 C57 112.6(14) . . ?
C55 C56 H56A 109.1 . . ?
C57 C56 H56A 109.1 . . ?
C55 C56 H56B 109.1 . . ?
C57 C56 H56B 109.1 . . ?
H56A C56 H56B 107.8 . . ?
C38 C57 C56 110(2) . . ?
C38 C57 H57A 109.7 . . ?
C56 C57 H57A 109.7 . . ?
C38 C57 H57B 109.7 . . ?
C56 C57 H57B 109.7 . . ?
H57A C57 H57B 108.2 . . ?
O14' Cl1' O12' 110.3(11) . . ?
O14' Cl1' O13' 112.2(10) . . ?
O12' Cl1' O13' 109.5(10) . . ?
O14' Cl1' O11' 110.5(11) . . ?
O12' Cl1' O11' 107.7(11) . . ?
O13' Cl1' O11' 106.5(11) . . ?

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
O13 Cl1 O14 O14 -2(3) . . . 3_665 ?
O12 Cl1 O14 O14 -130(3) . . . 3_665 ?
O11 Cl1 O14 O14 114(3) . . . 3_665 ?
O13 Cl1 O14 Cl1 -45(2) . . . 3_665 ?
O12 Cl1 O14 Cl1 -172.6(18) . . . 3_665 ?
O11 Cl1 O14 Cl1 71(2) . . . 3_665 ?
O14 Cl1 O14 Cl1 -43.0(15) 3_665 . . 3_665 ?
O23 Cl2 O22 O23 126.2(14) . . . 3 ?
O21 Cl2 O22 O23 -112.9(8) . . . 3 ?
O24 Cl2 O22 O23 139.0(11) 3 . . 3 ?
O24 Cl2 O22 O23 1.5(12) . . . 3 ?
O22 Cl2 O22 O23 67.1(8) 3 . . 3 ?
O23 Cl2 O22 O24 -12.8(12) . . . 3 ?
O23 Cl2 O22 O24 -139.0(11) 3 . . 3 ?
O21 Cl2 O22 O24 108.1(7) . . . 3 ?
O24 Cl2 O22 O24 -137.5(14) . . . 3 ?
O22 Cl2 O22 O24 -71.9(7) 3 . . 3 ?
O23 Cl2 O23 O24 85.4(12) 3 . . 3 ?
O21 Cl2 O23 O24 -94.6(12) . . . 3 ?
O24 Cl2 O23 O24 135.9(16) . . . 3 ?
O22 Cl2 O23 O24 16.9(16) . . . 3 ?
O22 Cl2 O23 O24 177.9(17) 3 . . 3 ?
O23 Cl2 O23 O22 -92.4(8) 3 . . 3 ?
O21 Cl2 O23 O22 87.6(8) . . . 3 ?
O24 Cl2 O23 O22 -177.9(17) 3 . . 3 ?
O24 Cl2 O23 O22 -41.9(11) . . . 3 ?
O22 Cl2 O23 O22 -160.9(13) . . . 3 ?
O23 Cl2 O24 O23 -123.6(17) . . . 3 ?
O21 Cl2 O24 O23 104.9(12) . . . 3 ?
O24 Cl2 O24 O23 -75.1(12) 3 . . 3 ?
O22 Cl2 O24 O23 -1.9(16) . . . 3 ?
O22 Cl2 O24 O23 -162.8(16) 3 . . 3 ?
O23 Cl2 O24 O22 39.2(11) . . . 3 ?
O23 Cl2 O24 O22 162.8(16) 3 . . 3 ?
O21 Cl2 O24 O22 -92.3(7) . . . 3 ?
O24 Cl2 O24 O22 87.7(7) 3 . . 3 ?
O22 Cl2 O24 O22 160.9(13) . . . 3 ?
O1 Zn1 N1 C16 102.0(4) 3_655 . . . ?
N2 Zn1 N1 C16 -96.1(4) . . . . ?
O3 Zn1 N1 C16 3.1(4) . . . . ?
N3 Zn1 N1 C16 -168.2(4) . . . . ?
O1 Zn1 N1 C12 -79.6(4) 3_655 . . . ?
N2 Zn1 N1 C12 82.2(4) . . . . ?
O3 Zn1 N1 C12 -178.6(4) . . . . ?
N3 Zn1 N1 C12 10.1(4) . . . . ?
O1 Zn1 N2 C22 95.5(4) 3_655 . . . ?
O3 Zn1 N2 C22 -159.2(4) . . . . ?
N1 Zn1 N2 C22 -61.8(5) . . . . ?
N3 Zn1 N2 C22 10.3(4) . . . . ?
O1 Zn1 N2 C26 -77.5(5) 3_655 . . . ?
O3 Zn1 N2 C26 27.9(5) . . . . ?
N1 Zn1 N2 C26 125.3(4) . . . . ?
N3 Zn1 N2 C26 -162.6(5) . . . . ?
O1 Zn1 N3 C21 -156.7(4) 3_655 . . . ?
N2 Zn1 N3 C21 -25.5(4) . . . . ?
O3 Zn1 N3 C21 42.7(11) . . . . ?
N1 Zn1 N3 C21 92.9(4) . . . . ?
O1 Zn1 N3 C31 -29.3(13) 3_655 . . . ?
N2 Zn1 N3 C31 101.9(13) . . . . ?
O3 Zn1 N3 C31 170.1(14) . . . . ?
N1 Zn1 N3 C31 -139.8(13) . . . . ?
O1 Zn1 N3 C11 85.6(4) 3_655 . . . ?
N2 Zn1 N3 C11 -143.2(4) . . . . ?
O3 Zn1 N3 C11 -75.0(11) . . . . ?
N1 Zn1 N3 C11 -24.9(4) . . . . ?
O1 Zn1 N3 C51 -44.6(11) 3_655 . . . ?
N2 Zn1 N3 C51 86.6(11) . . . . ?
O3 Zn1 N3 C51 154.8(14) . . . . ?
N1 Zn1 N3 C51 -155.1(11) . . . . ?
O1 Zn1 N3 C41 -32.7(12) 3_655 . . . ?
N2 Zn1 N3 C41 98.5(12) . . . . ?
O3 Zn1 N3 C41 166.7(13) . . . . ?
N1 Zn1 N3 C41 -143.2(12) . . . . ?
C21 N3 C11 C12 -77.8(7) . . . . ?
C31 N3 C11 C12 153.3(10) . . . . ?
C51 N3 C11 C12 147.7(11) . . . . ?
C41 N3 C11 C12 167.3(11) . . . . ?
Zn1 N3 C11 C12 35.3(6) . . . . ?
C16 N1 C12 C13 1.0(8) . . . . ?
Zn1 N1 C12 C13 -177.4(5) . . . . ?
C16 N1 C12 C11 -173.8(5) . . . . ?
Zn1 N1 C12 C11 7.8(7) . . . . ?
N3 C11 C12 N1 -30.7(8) . . . . ?
N3 C11 C12 C13 154.4(6) . . . . ?
N1 C12 C13 C14 -2.5(9) . . . . ?
C11 C12 C13 C14 172.2(6) . . . . ?
C12 C13 C14 C15 2.6(11) . . . . ?
C13 C14 C15 C16 -1.2(11) . . . . ?
C12 N1 C16 C15 0.5(8) . . . . ?
Zn1 N1 C16 C15 178.8(4) . . . . ?
C14 C15 C16 N1 -0.4(9) . . . . ?
C31 N3 C21 C22 -86.8(11) . . . . ?
C11 N3 C21 C22 150.5(5) . . . . ?
C51 N3 C21 C22 -67.5(10) . . . . ?
C41 N3 C21 C22 -97.7(10) . . . . ?
Zn1 N3 C21 C22 36.5(6) . . . . ?
C26 N2 C22 C23 0.5(8) . . . . ?
Zn1 N2 C22 C23 -172.7(4) . . . . ?
C26 N2 C22 C21 -178.5(5) . . . . ?
Zn1 N2 C22 C21 8.3(7) . . . . ?
N3 C21 C22 N2 -32.3(8) . . . . ?
N3 C21 C22 C23 148.7(6) . . . . ?
N2 C22 C23 C24 0.8(9) . . . . ?
C21 C22 C23 C24 179.7(6) . . . . ?
C22 C23 C24 C25 -1.4(10) . . . . ?
C23 C24 C25 C26 0.7(9) . . . . ?
C22 N2 C26 C25 -1.2(9) . . . . ?
Zn1 N2 C26 C25 171.6(4) . . . . ?
C24 C25 C26 N2 0.6(9) . . . . ?
C21 N3 C31 C32 -68(2) . . . . ?
C11 N3 C31 C32 58(2) . . . . ?
C51 N3 C31 C32 -136(6) . . . . ?
C41 N3 C31 C32 -19(6) . . . . ?
Zn1 N3 C31 C32 172.3(15) . . . . ?
N3 C31 C32 C33 177.4(17) . . . . ?
C31 C32 C33 C34 168.0(17) . . . . ?
C32 C33 C34 C35 178.0(14) . . . . ?
C33 C34 C35 C36 -57(2) . . . . ?
C34 C35 C36 C37 167.8(19) . . . . ?
C35 C36 C37 C38 176(2) . . . . ?
Zn1 O1 C38 O2 1.9(8) 3_655 . . . ?
Zn1 O1 C38 C57 164.6(10) 3_655 . . . ?
Zn1 O1 C38 C37 -162.4(11) 3_655 . . . ?
Zn1 O1 C38 C47 -178.1(11) 3_655 . . . ?
C36 C37 C38 O2 -21(3) . . . . ?
C36 C37 C38 O1 144(2) . . . . ?
C36 C37 C38 C57 -132(5) . . . . ?
C36 C37 C38 C47 -147(12) . . . . ?
C21 N3 C41 C42 62.9(18) . . . . ?
C31 N3 C41 C42 -73(7) . . . . ?
C11 N3 C41 C42 -179.6(15) . . . . ?
C51 N3 C41 C42 -34(2) . . . . ?
Zn1 N3 C41 C42 -60(2) . . . . ?
N3 C41 C42 C43 159.3(13) . . . . ?
C41 C42 C43 C44 62.8(19) . . . . ?
C42 C43 C44 C45 170.6(13) . . . . ?
C43 C44 C45 C46 179.1(18) . . . . ?
C44 C45 C46 C47 -176(2) . . . . ?
C45 C46 C47 C38 -66(3) . . . . ?
O2 C38 C47 C46 -37(2) . . . . ?
O1 C38 C47 C46 143.2(17) . . . . ?
C57 C38 C47 C46 -127(9) . . . . ?
C37 C38 C47 C46 25(9) . . . . ?
C21 N3 C51 C52 -75.2(19) . . . . ?
C31 N3 C51 C52 44(4) . . . . ?
C11 N3 C51 C52 60(2) . . . . ?
C41 N3 C51 C52 17(2) . . . . ?
Zn1 N3 C51 C52 176.4(16) . . . . ?
N3 C51 C52 C53 -170.9(17) . . . . ?
C51 C52 C53 C54 175.2(17) . . . . ?
C52 C53 C54 C55 177.7(16) . . . . ?
C53 C54 C55 C56 -178.8(17) . . . . ?
C54 C55 C56 C57 -179(2) . . . . ?
O2 C38 C57 C56 -46(2) . . . . ?
O1 C38 C57 C56 151.0(14) . . . . ?
C37 C38 C57 C56 39(3) . . . . ?
C47 C38 C57 C56 53(7) . . . . ?
C55 C56 C57 C38 -59(3) . . . . ?

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
O3 H31 O21 0.8399(12) 2.24(5) 2.963(5) 144(8) .
O3 H32 O2 0.8400(12) 1.79(2) 2.597(6) 161(7) 14_565
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol/water'
####################################################################### 
# 
# 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_8_Zn-C10

_database_code_depnum_ccdc_archive 'CCDC 1037294'
_audit_update_record             
;
2015-02-22 deposited with the CCDC.
2015-03-09 downloaded from the CCDC.
;

_audit_block_code                nl_kr2
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'4(C23 H34 N3 O3 Zn 1+), 4(Cl O4 1-), 2(C H4 O), 4(H2 O)'
_chemical_formula_sum            'C94 H152 Cl4 N12 O34 Zn4'
_chemical_formula_weight         2397.56

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4210(17)
_cell_length_b                   22.221(5)
_cell_length_c                   29.851(7)
_cell_angle_alpha                110.023(13)
_cell_angle_beta                 90.136(13)
_cell_angle_gamma                97.835(12)
_cell_volume                     5809(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    1717
_cell_measurement_theta_min      2.5606
_cell_measurement_theta_max      16.8211

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2520
_exptl_absorpt_coefficient_mu    0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7177
_exptl_absorpt_correction_T_max  0.9077
_exptl_absorpt_process_details   
;
SADABS (Bruker, 2008)
;

_exptl_crystal_preparation       
;
Crystals were grown by slow diffusion of a methanolic solution of the 
carboxylic acid ligand into an aqueous Zn(II) perchlorate solution 
at room temperature.
;

_diffrn_crystal_treatment        
; 
Crystal was attached with Paratone N oil to a 0.3 mm CryoLoop supported 
in a copper mounting pin, then quenched in a cold nitrogen gas from a gas
stream from an Oxford Cryosystems Cryostream.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa X8 ApexII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            35674
_diffrn_reflns_av_R_equivalents  0.1377
_diffrn_reflns_av_sigmaI/netI    0.2733
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         0.73
_diffrn_reflns_theta_max         22.56
_reflns_number_total             15134
_reflns_number_gt                5358
_reflns_threshold_expression     >2sigma(I)
_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        22.56
_diffrn_measured_fraction_theta_full 0.990

_computing_data_collection       'APEX2 (Bruker, 2011)'
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2008)'
_computing_publication_material  'enCIFer (CCDC, 2014)'

_refine_special_details          SQUEEZE

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 -0.019 0.000 -0.011 727 309 '4(ClO4 1-), 4(CH3OH), 4(H2O)'
2 0.247 0.497 0.245 77 27 2(H2O)
3 0.753 0.503 0.755 77 24 2(H2O)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] 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_extinction_coef       ?
_refine_ls_number_reflns         15134
_refine_ls_number_parameters     1164
_refine_ls_number_restraints     1293
_refine_ls_R_factor_all          0.2524
_refine_ls_R_factor_gt           0.1558
_refine_ls_wR_factor_ref         0.4216
_refine_ls_wR_factor_gt          0.3696
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      0.991
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         3.341
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.209

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.1868(2) 0.27007(12) 0.13668(9) 0.0532(7) Uani 1 1 d U . .
Zn2 Zn 0.6611(2) 0.26726(12) 0.24693(9) 0.0492(7) Uani 1 1 d U . .
Zn3 Zn 0.3210(2) 0.73232(11) 0.25560(9) 0.0473(7) Uani 1 1 d U . .
Zn4 Zn 0.8469(2) 0.73501(10) 0.36690(8) 0.0386(6) Uani 1 1 d U . .
Cl1 Cl 0.7512(6) 0.5016(3) 0.23801(19) 0.0579(14) Uani 1 1 d DU . .
O11 O 0.7581(13) 0.6396(6) -0.1229(5) 0.057(4) Uani 1 1 d U . .
O12 O 0.5892(13) 0.6872(7) -0.1361(4) 0.052(4) Uani 1 1 d U . .
O13 O 0.1739(13) 0.3189(6) 0.2108(5) 0.065(4) Uani 1 1 d U . .
O21 O 1.2396(12) 0.6500(6) 0.7070(4) 0.047(3) Uani 1 1 d U . .
O22 O 1.0699(12) 0.6892(7) 0.7529(5) 0.059(4) Uani 1 1 d U . .
O23 O 0.5721(13) 0.3277(6) 0.2148(4) 0.052(4) Uani 1 1 d U . .
O31 O -0.1007(12) 0.3100(6) -0.2332(4) 0.046(3) Uani 1 1 d U . .
O32 O -0.2673(13) 0.3626(6) -0.1935(4) 0.054(4) Uani 1 1 d U . .
O33 O 0.3287(12) 0.6804(6) 0.3003(5) 0.053(4) Uani 1 1 d U . .
O41 O 0.2502(12) 0.3479(6) 0.6307(4) 0.046(3) Uani 1 1 d U . .
O42 O 0.4222(14) 0.3051(7) 0.6557(5) 0.066(4) Uani 1 1 d U . .
O43 O 0.9360(11) 0.6738(5) 0.3050(4) 0.040(3) Uani 1 1 d U . .
O51 O 0.6820(15) 0.5481(7) 0.2259(6) 0.105(3) Uani 1 1 d DU . .
O52 O 0.6499(14) 0.4636(7) 0.2578(6) 0.105(3) Uani 1 1 d DU . .
O53 O 0.8633(14) 0.5374(7) 0.2730(5) 0.105(3) Uani 1 1 d DU . .
O54 O 0.8047(15) 0.4580(7) 0.1964(5) 0.105(3) Uani 1 1 d DU . .
N13 N 0.1939(16) 0.2030(8) 0.0615(6) 0.053(4) Uani 1 1 d U . .
N23 N 0.7352(17) 0.1958(8) 0.2768(6) 0.061(5) Uani 1 1 d U . .
N33 N 0.3082(14) 0.8012(7) 0.2169(5) 0.043(4) Uani 1 1 d U . .
N43 N 0.7766(16) 0.8071(8) 0.4322(6) 0.053(4) Uani 1 1 d U . .
C111 C 0.042(2) 0.1721(11) 0.0480(8) 0.065(6) Uani 1 1 d U . .
H11A H 0.0281 0.1533 0.0128 0.078 Uiso 1 1 calc R . .
H11B H 0.0196 0.1367 0.0611 0.078 Uiso 1 1 calc R . .
N11 N -0.0190(12) 0.2651(6) 0.1100(5) 0.046(4) Uani 1 1 d DU . .
C112 C -0.0514(16) 0.2211(7) 0.0672(6) 0.059(6) Uani 1 1 d DU . .
C113 C -0.1766(17) 0.2237(8) 0.0420(6) 0.065(6) Uani 1 1 d DU . .
H113 H -0.2042 0.1930 0.0112 0.078 Uiso 1 1 calc R . .
C114 C -0.2552(16) 0.2707(8) 0.0630(6) 0.048(5) Uani 1 1 d DU . .
H114 H -0.3391 0.2726 0.0461 0.058 Uiso 1 1 calc R . .
C115 C -0.2212(17) 0.3162(8) 0.1076(6) 0.072(7) Uani 1 1 d DU . .
H115 H -0.2792 0.3489 0.1216 0.086 Uiso 1 1 calc R . .
C116 C -0.0988(16) 0.3120(7) 0.1309(6) 0.056(6) Uani 1 1 d DU . .
H116 H -0.0705 0.3423 0.1618 0.067 Uiso 1 1 calc R . .
C121 C 0.2786(18) 0.1538(9) 0.0650(7) 0.044(5) Uani 1 1 d U . .
H12A H 0.2530 0.1140 0.0367 0.053 Uiso 1 1 calc R . .
H12B H 0.3815 0.1697 0.0639 0.053 Uiso 1 1 calc R . .
N12 N 0.2195(18) 0.1815(8) 0.1459(6) 0.072(5) Uani 1 1 d DU . .
C122 C 0.259(2) 0.1377(9) 0.1063(6) 0.060(6) Uani 1 1 d DU . .
C123 C 0.284(2) 0.0773(9) 0.1084(7) 0.086(8) Uani 1 1 d DU . .
H123 H 0.3097 0.0443 0.0811 0.103 Uiso 1 1 calc R . .
C124 C 0.269(2) 0.0684(9) 0.1507(7) 0.080(7) Uani 1 1 d DU . .
H124 H 0.2855 0.0281 0.1526 0.096 Uiso 1 1 calc R . .
C125 C 0.231(2) 0.1143(10) 0.1913(7) 0.081(7) Uani 1 1 d DU . .
H125 H 0.2261 0.1070 0.2208 0.097 Uiso 1 1 calc R . .
C126 C 0.1997(18) 0.1705(8) 0.1877(6) 0.052(5) Uani 1 1 d DU . .
H126 H 0.1647 0.2018 0.2141 0.063 Uiso 1 1 calc R . .
C131 C 0.2555(19) 0.2353(10) 0.0302(6) 0.056(6) Uani 1 1 d DU . .
H13A H 0.3567 0.2525 0.0416 0.067 Uiso 1 1 calc R . .
H13B H 0.2053 0.2731 0.0345 0.067 Uiso 1 1 calc R . .
C132 C 0.254(2) 0.2001(9) -0.0203(6) 0.072(7) Uani 1 1 d DU . .
H13C H 0.1562 0.1946 -0.0345 0.086 Uiso 1 1 calc R . .
H13D H 0.2792 0.1564 -0.0253 0.086 Uiso 1 1 calc R . .
C133 C 0.362(2) 0.2350(9) -0.0462(8) 0.082(7) Uani 1 1 d DU . .
H13E H 0.4580 0.2440 -0.0300 0.098 Uiso 1 1 calc R . .
H13F H 0.3679 0.2058 -0.0795 0.098 Uiso 1 1 calc R . .
C134 C 0.3179(17) 0.2987(8) -0.0469(7) 0.055(6) Uani 1 1 d DU . .
H13G H 0.2356 0.2887 -0.0702 0.066 Uiso 1 1 calc R . .
H13H H 0.2856 0.3226 -0.0150 0.066 Uiso 1 1 calc R . .
C135 C 0.4384(16) 0.3420(7) -0.0598(7) 0.046(5) Uani 1 1 d DU . .
H13I H 0.5186 0.3540 -0.0354 0.055 Uiso 1 1 calc R . .
H13J H 0.4744 0.3172 -0.0908 0.055 Uiso 1 1 calc R . .
C136 C 0.3939(17) 0.4026(8) -0.0631(7) 0.050(5) Uani 1 1 d DU . .
H13K H 0.3072 0.3905 -0.0849 0.059 Uiso 1 1 calc R . .
H13L H 0.3669 0.4292 -0.0312 0.059 Uiso 1 1 calc R . .
C137 C 0.5039(18) 0.4430(8) -0.0802(8) 0.061(6) Uani 1 1 d DU . .
H13M H 0.5851 0.4597 -0.0560 0.074 Uiso 1 1 calc R . .
H13N H 0.5405 0.4146 -0.1099 0.074 Uiso 1 1 calc R . .
C138 C 0.4588(16) 0.4982(8) -0.0898(7) 0.043(5) Uani 1 1 d DU . .
H13O H 0.4158 0.5250 -0.0609 0.051 Uiso 1 1 calc R . .
H13P H 0.3823 0.4813 -0.1156 0.051 Uiso 1 1 calc R . .
C139 C 0.5745(18) 0.5421(9) -0.1041(8) 0.062(6) Uani 1 1 d DU . .
H13Q H 0.6481 0.5616 -0.0775 0.075 Uiso 1 1 calc R . .
H13R H 0.6215 0.5152 -0.1320 0.075 Uiso 1 1 calc R . .
C140 C 0.5214(18) 0.5956(8) -0.1164(7) 0.053(6) Uani 1 1 d DU . .
H14A H 0.4644 0.6189 -0.0899 0.064 Uiso 1 1 calc R . .
H14B H 0.4556 0.5757 -0.1451 0.064 Uiso 1 1 calc R . .
C141 C 0.633(2) 0.6446(10) -0.1256(8) 0.067(7) Uani 1 1 d DU . .
C211 C 0.805(2) 0.1547(11) 0.2307(8) 0.072(7) Uani 1 1 d U . .
H21A H 0.9069 0.1736 0.2329 0.086 Uiso 1 1 calc R . .
H21B H 0.8019 0.1107 0.2320 0.086 Uiso 1 1 calc R . .
N21 N 0.6779(14) 0.1928(6) 0.1827(5) 0.042(4) Uani 1 1 d DU . .
C212 C 0.7509(17) 0.1482(8) 0.1874(6) 0.043(5) Uani 1 1 d DU . .
C213 C 0.768(2) 0.0924(9) 0.1482(7) 0.076(7) Uani 1 1 d DU . .
H213 H 0.8142 0.0592 0.1525 0.091 Uiso 1 1 calc R . .
C214 C 0.718(2) 0.0871(11) 0.1042(7) 0.094(8) Uani 1 1 d DU . .
H214 H 0.7320 0.0509 0.0772 0.113 Uiso 1 1 calc R . .
C215 C 0.646(3) 0.1340(12) 0.0989(7) 0.119(10) Uani 1 1 d DU . .
H215 H 0.6145 0.1316 0.0680 0.143 Uiso 1 1 calc R . .
C216 C 0.620(2) 0.1845(10) 0.1384(7) 0.087(8) Uani 1 1 d DU . .
H216 H 0.5602 0.2141 0.1351 0.104 Uiso 1 1 calc R . .
C221 C 0.5931(19) 0.1547(9) 0.2795(7) 0.054(6) Uani 1 1 d U . .
H22A H 0.5614 0.1231 0.2475 0.064 Uiso 1 1 calc R . .
H22B H 0.6060 0.1305 0.3012 0.064 Uiso 1 1 calc R . .
N22 N 0.4781(13) 0.2469(7) 0.2813(5) 0.047(4) Uani 1 1 d DU . .
C222 C 0.4799(15) 0.1994(7) 0.2981(6) 0.031(4) Uani 1 1 d DU . .
C223 C 0.3599(18) 0.1837(9) 0.3225(7) 0.059(6) Uani 1 1 d DU . .
H223 H 0.3504 0.1457 0.3307 0.071 Uiso 1 1 calc R . .
C224 C 0.2584(19) 0.2236(10) 0.3339(7) 0.072(7) Uani 1 1 d DU . .
H224 H 0.1821 0.2155 0.3528 0.087 Uiso 1 1 calc R . .
C225 C 0.2640(19) 0.2749(9) 0.3189(7) 0.070(7) Uani 1 1 d DU . .
H225 H 0.1921 0.3024 0.3272 0.084 Uiso 1 1 calc R . .
C226 C 0.3745(18) 0.2870(9) 0.2917(7) 0.064(6) Uani 1 1 d DU . .
H226 H 0.3792 0.3223 0.2804 0.077 Uiso 1 1 calc R . .
C231 C 0.825(2) 0.2188(9) 0.3205(6) 0.056(6) Uani 1 1 d DU . .
H23A H 0.8434 0.1812 0.3289 0.068 Uiso 1 1 calc R . .
H23B H 0.9179 0.2409 0.3149 0.068 Uiso 1 1 calc R . .
C232 C 0.7617(15) 0.2628(8) 0.3600(5) 0.035(5) Uani 1 1 d DU . .
H23C H 0.6752 0.2395 0.3689 0.042 Uiso 1 1 calc R . .
H23D H 0.7325 0.2982 0.3508 0.042 Uiso 1 1 calc R . .
C233 C 0.8708(17) 0.2910(9) 0.4028(5) 0.055(6) Uani 1 1 d DU . .
H23E H 0.9026 0.2545 0.4100 0.066 Uiso 1 1 calc R . .
H23F H 0.9557 0.3141 0.3930 0.066 Uiso 1 1 calc R . .
C234 C 0.8226(16) 0.3367(9) 0.4483(5) 0.052(5) Uani 1 1 d DU . .
H23G H 0.7519 0.3119 0.4623 0.063 Uiso 1 1 calc R . .
H23H H 0.7735 0.3689 0.4406 0.063 Uiso 1 1 calc R . .
C235 C 0.9445(16) 0.3724(8) 0.4854(5) 0.047(5) Uani 1 1 d DU . .
H23I H 0.9908 0.3407 0.4946 0.057 Uiso 1 1 calc R . .
H23J H 1.0176 0.3961 0.4713 0.057 Uiso 1 1 calc R . .
C236 C 0.8910(19) 0.4193(10) 0.5288(6) 0.071(7) Uani 1 1 d DU . .
H23K H 0.8460 0.4512 0.5194 0.085 Uiso 1 1 calc R . .
H23L H 0.8164 0.3955 0.5423 0.085 Uiso 1 1 calc R . .
C237 C 1.0071(18) 0.4543(9) 0.5663(6) 0.062(6) Uani 1 1 d DU . .
H23M H 1.0557 0.4223 0.5745 0.074 Uiso 1 1 calc R . .
H23N H 1.0791 0.4800 0.5534 0.074 Uiso 1 1 calc R . .
C238 C 0.9520(18) 0.4979(9) 0.6101(6) 0.059(6) Uani 1 1 d DU . .
H23O H 0.8994 0.4710 0.6270 0.070 Uiso 1 1 calc R . .
H23P H 0.8823 0.5214 0.6006 0.070 Uiso 1 1 calc R . .
C239 C 1.0648(17) 0.5471(8) 0.6448(6) 0.057(6) Uani 1 1 d DU . .
H23Q H 1.1337 0.5237 0.6549 0.068 Uiso 1 1 calc R . .
H23R H 1.1185 0.5737 0.6280 0.068 Uiso 1 1 calc R . .
C240 C 1.0056(19) 0.5916(9) 0.6889(6) 0.064(6) Uani 1 1 d DU . .
H24A H 0.9208 0.6071 0.6792 0.077 Uiso 1 1 calc R . .
H24B H 0.9734 0.5669 0.7099 0.077 Uiso 1 1 calc R . .
C241 C 1.113(2) 0.6494(9) 0.7167(7) 0.051(6) Uani 1 1 d DU . .
C311 C 0.4653(17) 0.8330(9) 0.2169(7) 0.041(5) Uani 1 1 d U . .
H31A H 0.4937 0.8684 0.2477 0.050 Uiso 1 1 calc R . .
H31B H 0.4763 0.8511 0.1908 0.050 Uiso 1 1 calc R . .
N31 N 0.5268(12) 0.7373(6) 0.2326(5) 0.034(4) Uani 1 1 d DU . .
C312 C 0.5604(16) 0.7772(8) 0.2090(6) 0.036(5) Uani 1 1 d DU . .
C313 C 0.683(2) 0.7732(10) 0.1813(8) 0.083(8) Uani 1 1 d DU . .
H313 H 0.7093 0.8032 0.1654 0.100 Uiso 1 1 calc R . .
C314 C 0.7627(19) 0.7258(10) 0.1779(7) 0.066(6) Uani 1 1 d DU . .
H314 H 0.8441 0.7215 0.1590 0.079 Uiso 1 1 calc R . .
C315 C 0.7252(18) 0.6835(9) 0.2021(7) 0.064(6) Uani 1 1 d DU . .
H315 H 0.7740 0.6473 0.1975 0.077 Uiso 1 1 calc R . .
C316 C 0.6166(14) 0.6947(7) 0.2330(5) 0.025(4) Uani 1 1 d DU . .
H316 H 0.6040 0.6723 0.2551 0.030 Uiso 1 1 calc R . .
C321 C 0.2264(19) 0.8530(9) 0.2468(6) 0.044(5) Uani 1 1 d U . .
H32A H 0.2564 0.8935 0.2403 0.052 Uiso 1 1 calc R . .
H32B H 0.1225 0.8395 0.2381 0.052 Uiso 1 1 calc R . .
N32 N 0.2950(14) 0.8195(6) 0.3110(5) 0.042(4) Uani 1 1 d DU . .
C322 C 0.252(2) 0.8643(8) 0.2967(6) 0.057(6) Uani 1 1 d DU . .
C323 C 0.229(3) 0.9227(10) 0.3317(7) 0.098(9) Uani 1 1 d DU . .
H323 H 0.1873 0.9539 0.3229 0.118 Uiso 1 1 calc R . .
C324 C 0.266(2) 0.9341(9) 0.3780(7) 0.066(6) Uani 1 1 d DU . .
H324 H 0.2684 0.9764 0.4007 0.079 Uiso 1 1 calc R . .
C325 C 0.2987(19) 0.8859(8) 0.3923(6) 0.055(6) Uani 1 1 d DU . .
H325 H 0.3095 0.8921 0.4253 0.066 Uiso 1 1 calc R . .
C326 C 0.3160(19) 0.8287(9) 0.3586(6) 0.062(6) Uani 1 1 d DU . .
H326 H 0.3427 0.7948 0.3679 0.074 Uiso 1 1 calc R . .
C331 C 0.255(2) 0.7670(10) 0.1670(7) 0.059(6) Uani 1 1 d DU . .
H33A H 0.3153 0.7325 0.1530 0.071 Uiso 1 1 calc R . .
H33B H 0.1568 0.7452 0.1675 0.071 Uiso 1 1 calc R . .
C332 C 0.2509(18) 0.8020(8) 0.1346(6) 0.060(6) Uani 1 1 d DU . .
H33C H 0.3471 0.8078 0.1222 0.072 Uiso 1 1 calc R . .
H33D H 0.2253 0.8454 0.1520 0.072 Uiso 1 1 calc R . .
C333 C 0.1403(18) 0.7659(8) 0.0925(6) 0.061(6) Uani 1 1 d DU . .
H33E H 0.0464 0.7560 0.1052 0.073 Uiso 1 1 calc R . .
H33F H 0.1283 0.7944 0.0740 0.073 Uiso 1 1 calc R . .
C334 C 0.1857(16) 0.7025(7) 0.0591(5) 0.040(5) Uani 1 1 d DU . .
H33G H 0.2693 0.7133 0.0417 0.048 Uiso 1 1 calc R . .
H33H H 0.2167 0.6781 0.0786 0.048 Uiso 1 1 calc R . .
C335 C 0.0672(16) 0.6590(7) 0.0226(6) 0.041(5) Uani 1 1 d DU . .
H33I H -0.0138 0.6466 0.0402 0.050 Uiso 1 1 calc R . .
H33J H 0.0319 0.6848 0.0048 0.050 Uiso 1 1 calc R . .
C336 C 0.1082(16) 0.5987(7) -0.0127(6) 0.045(5) Uani 1 1 d DU . .
H33K H 0.1401 0.5721 0.0050 0.054 Uiso 1 1 calc R . .
H33L H 0.1913 0.6110 -0.0296 0.054 Uiso 1 1 calc R . .
C337 C -0.0070(17) 0.5575(8) -0.0493(6) 0.048(5) Uani 1 1 d DU . .
H33M H -0.0862 0.5421 -0.0324 0.058 Uiso 1 1 calc R . .
H33N H -0.0453 0.5854 -0.0647 0.058 Uiso 1 1 calc R . .
C338 C 0.0329(17) 0.5008(8) -0.0872(6) 0.052(5) Uani 1 1 d DU . .
H33O H 0.0781 0.4748 -0.0716 0.063 Uiso 1 1 calc R . .
H33P H 0.1072 0.5167 -0.1055 0.063 Uiso 1 1 calc R . .
C339 C -0.0840(18) 0.4555(9) -0.1228(6) 0.065(6) Uani 1 1 d DU . .
H33Q H -0.1384 0.4812 -0.1360 0.078 Uiso 1 1 calc R . .
H33R H -0.1517 0.4336 -0.1059 0.078 Uiso 1 1 calc R . .
C340 C -0.0235(15) 0.4045(8) -0.1636(6) 0.040(5) Uani 1 1 d DU . .
H34A H 0.0430 0.4266 -0.1807 0.048 Uiso 1 1 calc R . .
H34B H 0.0324 0.3794 -0.1502 0.048 Uiso 1 1 calc R . .
C341 C -0.139(2) 0.3581(9) -0.1991(7) 0.061(6) Uani 1 1 d DU . .
C411 C 0.6914(17) 0.8444(8) 0.4145(6) 0.036(5) Uani 1 1 d U . .
H41A H 0.6877 0.8868 0.4398 0.044 Uiso 1 1 calc R . .
H41B H 0.5922 0.8213 0.4064 0.044 Uiso 1 1 calc R . .
N41 N 0.8311(16) 0.8125(7) 0.3445(5) 0.056(5) Uani 1 1 d DU . .
C412 C 0.7533(16) 0.8552(7) 0.3710(5) 0.036(5) Uani 1 1 d DU . .
C413 C 0.7305(17) 0.9085(8) 0.3583(6) 0.047(5) Uani 1 1 d DU . .
H413 H 0.6778 0.9402 0.3781 0.057 Uiso 1 1 calc R . .
C414 C 0.7835(19) 0.9147(8) 0.3181(6) 0.053(6) Uani 1 1 d DU . .
H414 H 0.7684 0.9508 0.3094 0.064 Uiso 1 1 calc R . .
C415 C 0.8582(18) 0.8696(8) 0.2901(6) 0.046(5) Uani 1 1 d DU . .
H415 H 0.8937 0.8731 0.2612 0.055 Uiso 1 1 calc R . .
C416 C 0.8824(16) 0.8189(7) 0.3034(5) 0.037(5) Uani 1 1 d DU . .
H416 H 0.9360 0.7875 0.2838 0.044 Uiso 1 1 calc R . .
C421 C 0.9071(16) 0.8444(8) 0.4570(6) 0.036(5) Uani 1 1 d U . .
H42A H 0.8891 0.8650 0.4912 0.043 Uiso 1 1 calc R . .
H42B H 0.9378 0.8792 0.4440 0.043 Uiso 1 1 calc R . .
N42 N 1.0267(12) 0.7542(6) 0.4131(5) 0.035(4) Uani 1 1 d DU . .
C422 C 1.0236(15) 0.8053(7) 0.4531(5) 0.033(4) Uani 1 1 d DU . .
C423 C 1.1336(16) 0.8180(8) 0.4888(6) 0.045(5) Uani 1 1 d DU . .
H423 H 1.1305 0.8517 0.5186 0.054 Uiso 1 1 calc R . .
C424 C 1.2440(17) 0.7824(9) 0.4809(6) 0.061(6) Uani 1 1 d DU . .
H424 H 1.3243 0.7951 0.5031 0.073 Uiso 1 1 calc R . .
C425 C 1.2386(17) 0.7285(9) 0.4410(6) 0.059(6) Uani 1 1 d DU . .
H425 H 1.3056 0.6992 0.4377 0.071 Uiso 1 1 calc R . .
C426 C 1.1350(16) 0.7176(8) 0.4057(6) 0.044(5) Uani 1 1 d DU . .
H426 H 1.1387 0.6841 0.3758 0.053 Uiso 1 1 calc R . .
C431 C 0.6848(19) 0.7816(9) 0.4646(7) 0.049(5) Uani 1 1 d DU . .
H43A H 0.6581 0.8190 0.4908 0.059 Uiso 1 1 calc R . .
H43B H 0.5952 0.7569 0.4462 0.059 Uiso 1 1 calc R . .
C432 C 0.7461(15) 0.7409(8) 0.4855(6) 0.041(5) Uani 1 1 d DU . .
H43C H 0.8249 0.7671 0.5089 0.049 Uiso 1 1 calc R . .
H43D H 0.7870 0.7068 0.4602 0.049 Uiso 1 1 calc R . .
C433 C 0.6324(16) 0.7089(8) 0.5108(7) 0.048(5) Uani 1 1 d DU . .
H43E H 0.5969 0.7434 0.5372 0.058 Uiso 1 1 calc R . .
H43F H 0.5502 0.6861 0.4878 0.058 Uiso 1 1 calc R . .
C434 C 0.6842(16) 0.6611(8) 0.5308(6) 0.043(5) Uani 1 1 d DU . .
H43G H 0.7604 0.6842 0.5561 0.052 Uiso 1 1 calc R . .
H43H H 0.7263 0.6281 0.5051 0.052 Uiso 1 1 calc R . .
C435 C 0.5632(15) 0.6276(8) 0.5515(6) 0.036(5) Uani 1 1 d DU . .
H43I H 0.5225 0.6607 0.5775 0.043 Uiso 1 1 calc R . .
H43J H 0.4861 0.6055 0.5263 0.043 Uiso 1 1 calc R . .
C436 C 0.6103(15) 0.5792(8) 0.5705(6) 0.034(4) Uani 1 1 d DU . .
H43K H 0.6828 0.6019 0.5972 0.041 Uiso 1 1 calc R . .
H43L H 0.6573 0.5479 0.5451 0.041 Uiso 1 1 calc R . .
C437 C 0.4910(16) 0.5427(9) 0.5880(7) 0.050(5) Uani 1 1 d DU . .
H43M H 0.4225 0.5168 0.5609 0.060 Uiso 1 1 calc R . .
H43N H 0.4391 0.5739 0.6118 0.060 Uiso 1 1 calc R . .
C438 C 0.5449(16) 0.4986(8) 0.6103(7) 0.048(5) Uani 1 1 d DU . .
H43O H 0.6033 0.5255 0.6397 0.057 Uiso 1 1 calc R . .
H43P H 0.6091 0.4724 0.5881 0.057 Uiso 1 1 calc R . .
C439 C 0.4304(17) 0.4528(8) 0.6232(7) 0.052(5) Uani 1 1 d DU . .
H43Q H 0.3655 0.4786 0.6454 0.063 Uiso 1 1 calc R . .
H43R H 0.3725 0.4251 0.5938 0.063 Uiso 1 1 calc R . .
C440 C 0.4909(15) 0.4100(7) 0.6460(6) 0.035(4) Uani 1 1 d DU . .
H44A H 0.5180 0.4350 0.6800 0.041 Uiso 1 1 calc R . .
H44B H 0.5785 0.3957 0.6300 0.041 Uiso 1 1 calc R . .
C441 C 0.3824(18) 0.3512(8) 0.6422(7) 0.042(5) Uani 1 1 d DU . .
Cl3 Cl 0.0677(10) 0.0939(4) 0.3878(3) 0.042(2) Uani 0.50 1 d PDU A 1
Cl2 Cl 0.9284(11) 0.9326(5) 0.1770(4) 0.062(3) Uani 0.50 1 d PDU B 1
O72 O 0.021(3) 0.0763(13) 0.3392(6) 0.109(6) Uani 0.50 1 d PDU A 1
O61 O 0.954(3) 0.8716(10) 0.1769(11) 0.114(6) Uani 0.50 1 d PDU B 1
O71 O 0.040(3) 0.1585(9) 0.4120(9) 0.109(6) Uani 0.50 1 d PDU A 1
O62 O 0.831(3) 0.9211(14) 0.1357(8) 0.114(6) Uani 0.50 1 d PDU B 1
O63 O 0.856(3) 0.9662(13) 0.2180(8) 0.114(6) Uani 0.50 1 d PDU B 1
O64 O 1.055(2) 0.9711(12) 0.1726(11) 0.114(6) Uani 0.50 1 d PDU B 1
O73 O 0.012(3) 0.0503(12) 0.4093(10) 0.109(6) Uani 0.50 1 d PDU A 1
O74 O 0.2242(17) 0.0984(14) 0.3892(11) 0.109(6) Uani 0.50 1 d PDU A 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 N11 2.069(13) . ?
Zn1 O13 2.118(14) . ?
Zn1 N12 2.139(15) . ?
Zn1 O11 2.178(13) 2_665 ?
Zn1 O12 2.195(12) 2_665 ?
Zn1 N13 2.235(16) . ?
Zn1 C141 2.476(19) 2_665 ?
Zn2 O21 1.985(12) 2_766 ?
Zn2 N22 2.083(13) . ?
Zn2 N21 2.084(13) . ?
Zn2 O23 2.146(12) . ?
Zn2 N23 2.252(17) . ?
Zn2 C241 2.582(17) 2_766 ?
Zn3 O33 2.047(11) . ?
Zn3 N31 2.060(12) . ?
Zn3 N32 2.118(13) . ?
Zn3 O31 2.161(12) 2_565 ?
Zn3 N33 2.224(14) . ?
Zn3 O32 2.273(13) 2_565 ?
Zn3 C341 2.561(17) 2_565 ?
Zn4 O41 1.966(12) 2_666 ?
Zn4 N41 2.072(13) . ?
Zn4 N42 2.084(12) . ?
Zn4 O43 2.137(11) . ?
Zn4 N43 2.227(16) . ?
Cl1 O53 1.427(11) . ?
Cl1 O54 1.430(11) . ?
Cl1 O51 1.436(11) . ?
Cl1 O52 1.447(11) . ?
O11 C141 1.20(2) . ?
O11 Zn1 2.178(13) 2_665 ?
O12 C141 1.22(2) . ?
O12 Zn1 2.195(12) 2_665 ?
O21 C241 1.23(2) . ?
O21 Zn2 1.985(12) 2_766 ?
O22 C241 1.25(2) . ?
O31 C341 1.29(2) . ?
O31 Zn3 2.161(12) 2_565 ?
O32 C341 1.24(2) . ?
O32 Zn3 2.273(13) 2_565 ?
O41 C441 1.277(18) . ?
O41 Zn4 1.966(12) 2_666 ?
O42 C441 1.32(2) . ?
N13 C131 1.44(2) . ?
N13 C121 1.47(2) . ?
N13 C111 1.49(2) . ?
N23 C231 1.45(2) . ?
N23 C221 1.53(2) . ?
N23 C211 1.57(3) . ?
N33 C331 1.47(2) . ?
N33 C321 1.50(2) . ?
N33 C311 1.55(2) . ?
N43 C421 1.43(2) . ?
N43 C411 1.45(2) . ?
N43 C431 1.50(2) . ?
C111 C112 1.46(2) . ?
C111 H11A 0.9900 . ?
C111 H11B 0.9900 . ?
N11 C112 1.321(13) . ?
N11 C116 1.345(13) . ?
C112 C113 1.414(14) . ?
C113 C114 1.340(14) . ?
C113 H113 0.9500 . ?
C114 C115 1.372(14) . ?
C114 H114 0.9500 . ?
C115 C116 1.375(14) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C121 C122 1.40(2) . ?
C121 H12A 0.9900 . ?
C121 H12B 0.9900 . ?
N12 C122 1.340(14) . ?
N12 C126 1.360(14) . ?
C122 C123 1.415(15) . ?
C123 C124 1.349(15) . ?
C123 H123 0.9500 . ?
C124 C125 1.375(15) . ?
C124 H124 0.9500 . ?
C125 C126 1.359(14) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C131 C132 1.440(16) . ?
C131 H13A 0.9900 . ?
C131 H13B 0.9900 . ?
C132 C133 1.558(16) . ?
C132 H13C 0.9900 . ?
C132 H13D 0.9900 . ?
C133 C134 1.534(16) . ?
C133 H13E 0.9900 . ?
C133 H13F 0.9900 . ?
C134 C135 1.525(15) . ?
C134 H13G 0.9900 . ?
C134 H13H 0.9900 . ?
C135 C136 1.498(15) . ?
C135 H13I 0.9900 . ?
C135 H13J 0.9900 . ?
C136 C137 1.483(16) . ?
C136 H13K 0.9900 . ?
C136 H13L 0.9900 . ?
C137 C138 1.467(16) . ?
C137 H13M 0.9900 . ?
C137 H13N 0.9900 . ?
C138 C139 1.522(16) . ?
C138 H13O 0.9900 . ?
C138 H13P 0.9900 . ?
C139 C140 1.502(16) . ?
C139 H13Q 0.9900 . ?
C139 H13R 0.9900 . ?
C140 C141 1.506(17) . ?
C140 H14A 0.9900 . ?
C140 H14B 0.9900 . ?
C141 Zn1 2.476(19) 2_665 ?
C211 C212 1.34(2) . ?
C211 H21A 0.9900 . ?
C211 H21B 0.9900 . ?
N21 C212 1.324(13) . ?
N21 C216 1.373(14) . ?
C212 C213 1.413(15) . ?
C213 C214 1.355(15) . ?
C213 H213 0.9500 . ?
C214 C215 1.368(15) . ?
C214 H214 0.9500 . ?
C215 C216 1.372(15) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C221 C222 1.53(2) . ?
C221 H22A 0.9900 . ?
C221 H22B 0.9900 . ?
N22 C222 1.317(13) . ?
N22 C226 1.377(13) . ?
C222 C223 1.414(14) . ?
C223 C224 1.358(14) . ?
C223 H223 0.9500 . ?
C224 C225 1.355(14) . ?
C224 H224 0.9500 . ?
C225 C226 1.376(14) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
C231 C232 1.439(15) . ?
C231 H23A 0.9900 . ?
C231 H23B 0.9900 . ?
C232 C233 1.533(15) . ?
C232 H23C 0.9900 . ?
C232 H23D 0.9900 . ?
C233 C234 1.505(16) . ?
C233 H23E 0.9900 . ?
C233 H23F 0.9900 . ?
C234 C235 1.523(15) . ?
C234 H23G 0.9900 . ?
C234 H23H 0.9900 . ?
C235 C236 1.497(16) . ?
C235 H23I 0.9900 . ?
C235 H23J 0.9900 . ?
C236 C237 1.489(16) . ?
C236 H23K 0.9900 . ?
C236 H23L 0.9900 . ?
C237 C238 1.481(16) . ?
C237 H23M 0.9900 . ?
C237 H23N 0.9900 . ?
C238 C239 1.517(16) . ?
C238 H23O 0.9900 . ?
C238 H23P 0.9900 . ?
C239 C240 1.511(16) . ?
C239 H23Q 0.9900 . ?
C239 H23R 0.9900 . ?
C240 C241 1.509(17) . ?
C240 H24A 0.9900 . ?
C240 H24B 0.9900 . ?
C241 Zn2 2.582(17) 2_766 ?
C311 C312 1.58(2) . ?
C311 H31A 0.9900 . ?
C311 H31B 0.9900 . ?
N31 C312 1.317(13) . ?
N31 C316 1.357(12) . ?
C312 C313 1.420(14) . ?
C313 C314 1.349(15) . ?
C313 H313 0.9500 . ?
C314 C315 1.380(14) . ?
C314 H314 0.9500 . ?
C315 C316 1.370(14) . ?
C315 H315 0.9500 . ?
C316 H316 0.9500 . ?
C321 C322 1.44(2) . ?
C321 H32A 0.9900 . ?
C321 H32B 0.9900 . ?
N32 C322 1.318(13) . ?
N32 C326 1.373(13) . ?
C322 C323 1.406(15) . ?
C323 C324 1.352(15) . ?
C323 H323 0.9500 . ?
C324 C325 1.350(14) . ?
C324 H324 0.9500 . ?
C325 C326 1.355(14) . ?
C325 H325 0.9500 . ?
C326 H326 0.9500 . ?
C331 C332 1.436(16) . ?
C331 H33A 0.9900 . ?
C331 H33B 0.9900 . ?
C332 C333 1.545(16) . ?
C332 H33C 0.9900 . ?
C332 H33D 0.9900 . ?
C333 C334 1.537(16) . ?
C333 H33E 0.9900 . ?
C333 H33F 0.9900 . ?
C334 C335 1.532(15) . ?
C334 H33G 0.9900 . ?
C334 H33H 0.9900 . ?
C335 C336 1.495(15) . ?
C335 H33I 0.9900 . ?
C335 H33J 0.9900 . ?
C336 C337 1.499(16) . ?
C336 H33K 0.9900 . ?
C336 H33L 0.9900 . ?
C337 C338 1.470(16) . ?
C337 H33M 0.9900 . ?
C337 H33N 0.9900 . ?
C338 C339 1.521(16) . ?
C338 H33O 0.9900 . ?
C338 H33P 0.9900 . ?
C339 C340 1.527(16) . ?
C339 H33Q 0.9900 . ?
C339 H33R 0.9900 . ?
C340 C341 1.517(17) . ?
C340 H34A 0.9900 . ?
C340 H34B 0.9900 . ?
C341 Zn3 2.561(17) 2_565 ?
C411 C412 1.50(2) . ?
C411 H41A 0.9900 . ?
C411 H41B 0.9900 . ?
N41 C412 1.319(13) . ?
N41 C416 1.364(13) . ?
C412 C413 1.405(14) . ?
C413 C414 1.345(14) . ?
C413 H413 0.9500 . ?
C414 C415 1.350(14) . ?
C414 H414 0.9500 . ?
C415 C416 1.361(14) . ?
C415 H415 0.9500 . ?
C416 H416 0.9500 . ?
C421 C422 1.47(2) . ?
C421 H42A 0.9900 . ?
C421 H42B 0.9900 . ?
N42 C422 1.341(13) . ?
N42 C426 1.362(13) . ?
C422 C423 1.414(14) . ?
C423 C424 1.364(14) . ?
C423 H423 0.9500 . ?
C424 C425 1.364(14) . ?
C424 H424 0.9500 . ?
C425 C426 1.370(14) . ?
C425 H425 0.9500 . ?
C426 H426 0.9500 . ?
C431 C432 1.439(15) . ?
C431 H43A 0.9900 . ?
C431 H43B 0.9900 . ?
C432 C433 1.545(15) . ?
C432 H43C 0.9900 . ?
C432 H43D 0.9900 . ?
C433 C434 1.514(15) . ?
C433 H43E 0.9900 . ?
C433 H43F 0.9900 . ?
C434 C435 1.525(15) . ?
C434 H43G 0.9900 . ?
C434 H43H 0.9900 . ?
C435 C436 1.490(15) . ?
C435 H43I 0.9900 . ?
C435 H43J 0.9900 . ?
C436 C437 1.496(15) . ?
C436 H43K 0.9900 . ?
C436 H43L 0.9900 . ?
C437 C438 1.498(16) . ?
C437 H43M 0.9900 . ?
C437 H43N 0.9900 . ?
C438 C439 1.522(16) . ?
C438 H43O 0.9900 . ?
C438 H43P 0.9900 . ?
C439 C440 1.511(15) . ?
C439 H43Q 0.9900 . ?
C439 H43R 0.9900 . ?
C440 C441 1.516(16) . ?
C440 H44A 0.9900 . ?
C440 H44B 0.9900 . ?
Cl3 O73 1.384(14) . ?
Cl3 O72 1.420(14) . ?
Cl3 O71 1.429(14) . ?
Cl3 O74 1.464(14) . ?
Cl2 O61 1.406(15) . ?
Cl2 O64 1.406(15) . ?
Cl2 O63 1.427(15) . ?
Cl2 O62 1.466(15) . ?

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
N11 Zn1 O13 102.8(5) . . ?
N11 Zn1 N12 111.7(6) . . ?
O13 Zn1 N12 93.3(6) . . ?
N11 Zn1 O11 87.9(5) . 2_665 ?
O13 Zn1 O11 92.6(5) . 2_665 ?
N12 Zn1 O11 157.7(6) . 2_665 ?
N11 Zn1 O12 143.2(5) . 2_665 ?
O13 Zn1 O12 93.5(5) . 2_665 ?
N12 Zn1 O12 99.8(6) . 2_665 ?
O11 Zn1 O12 58.3(5) 2_665 2_665 ?
N11 Zn1 N13 78.4(6) . . ?
O13 Zn1 N13 170.2(6) . . ?
N12 Zn1 N13 77.3(6) . . ?
O11 Zn1 N13 97.2(5) 2_665 . ?
O12 Zn1 N13 91.0(5) 2_665 . ?
N11 Zn1 C141 115.4(6) . 2_665 ?
O13 Zn1 C141 94.6(6) . 2_665 ?
N12 Zn1 C141 128.9(7) . 2_665 ?
O11 Zn1 C141 29.0(5) 2_665 2_665 ?
O12 Zn1 C141 29.4(5) 2_665 2_665 ?
N13 Zn1 C141 93.6(7) . 2_665 ?
O21 Zn2 N22 103.6(6) 2_766 . ?
O21 Zn2 N21 144.5(5) 2_766 . ?
N22 Zn2 N21 111.5(6) . . ?
O21 Zn2 O23 84.9(5) 2_766 . ?
N22 Zn2 O23 96.5(5) . . ?
N21 Zn2 O23 95.1(5) . . ?
O21 Zn2 N23 100.7(6) 2_766 . ?
N22 Zn2 N23 80.2(6) . . ?
N21 Zn2 N23 81.6(6) . . ?
O23 Zn2 N23 174.1(5) . . ?
O21 Zn2 C241 27.3(5) 2_766 2_766 ?
N22 Zn2 C241 127.9(6) . 2_766 ?
N21 Zn2 C241 118.0(6) . 2_766 ?
O23 Zn2 C241 94.1(6) . 2_766 ?
N23 Zn2 C241 91.8(6) . 2_766 ?
O33 Zn3 N31 102.7(5) . . ?
O33 Zn3 N32 94.4(5) . . ?
N31 Zn3 N32 110.4(5) . . ?
O33 Zn3 O31 91.3(5) . 2_565 ?
N31 Zn3 O31 143.6(5) . 2_565 ?
N32 Zn3 O31 101.6(5) . 2_565 ?
O33 Zn3 N33 171.3(6) . . ?
N31 Zn3 N33 80.8(5) . . ?
N32 Zn3 N33 76.9(6) . . ?
O31 Zn3 N33 90.3(5) 2_565 . ?
O33 Zn3 O32 88.8(5) . 2_565 ?
N31 Zn3 O32 87.5(5) . 2_565 ?
N32 Zn3 O32 160.6(5) . 2_565 ?
O31 Zn3 O32 59.1(4) 2_565 2_565 ?
N33 Zn3 O32 99.3(5) . 2_565 ?
O33 Zn3 C341 90.6(6) . 2_565 ?
N31 Zn3 C341 115.2(6) . 2_565 ?
N32 Zn3 C341 131.7(6) . 2_565 ?
O31 Zn3 C341 30.2(5) 2_565 2_565 ?
N33 Zn3 C341 95.1(6) . 2_565 ?
O32 Zn3 C341 28.9(5) 2_565 2_565 ?
O41 Zn4 N41 145.9(6) 2_666 . ?
O41 Zn4 N42 102.6(5) 2_666 . ?
N41 Zn4 N42 110.9(6) . . ?
O41 Zn4 O43 83.0(4) 2_666 . ?
N41 Zn4 O43 98.8(5) . . ?
N42 Zn4 O43 96.7(5) . . ?
O41 Zn4 N43 102.9(5) 2_666 . ?
N41 Zn4 N43 78.1(6) . . ?
N42 Zn4 N43 79.2(5) . . ?
O43 Zn4 N43 173.4(5) . . ?
O53 Cl1 O54 112.0(9) . . ?
O53 Cl1 O51 106.7(9) . . ?
O54 Cl1 O51 110.5(9) . . ?
O53 Cl1 O52 109.7(9) . . ?
O54 Cl1 O52 107.8(9) . . ?
O51 Cl1 O52 110.1(9) . . ?
C141 O11 Zn1 89.4(11) . 2_665 ?
C141 O12 Zn1 88.2(11) . 2_665 ?
C241 O21 Zn2 104.6(11) . 2_766 ?
C341 O31 Zn3 92.3(10) . 2_565 ?
C341 O32 Zn3 88.6(10) . 2_565 ?
C441 O41 Zn4 106.5(10) . 2_666 ?
C131 N13 C121 111.8(15) . . ?
C131 N13 C111 114.1(15) . . ?
C121 N13 C111 108.4(15) . . ?
C131 N13 Zn1 113.0(12) . . ?
C121 N13 Zn1 104.8(12) . . ?
C111 N13 Zn1 104.1(11) . . ?
C231 N23 C221 113.8(16) . . ?
C231 N23 C211 116.2(15) . . ?
C221 N23 C211 105.6(15) . . ?
C231 N23 Zn2 119.9(13) . . ?
C221 N23 Zn2 101.8(11) . . ?
C211 N23 Zn2 97.1(12) . . ?
C331 N33 C321 117.0(14) . . ?
C331 N33 C311 107.9(14) . . ?
C321 N33 C311 107.6(14) . . ?
C331 N33 Zn3 111.3(11) . . ?
C321 N33 Zn3 107.3(10) . . ?
C311 N33 Zn3 105.0(9) . . ?
C421 N43 C411 112.6(15) . . ?
C421 N43 C431 110.6(14) . . ?
C411 N43 C431 106.8(13) . . ?
C421 N43 Zn4 104.5(11) . . ?
C411 N43 Zn4 104.7(11) . . ?
C431 N43 Zn4 117.5(12) . . ?
C112 C111 N13 108.7(16) . . ?
C112 C111 H11A 109.9 . . ?
N13 C111 H11A 109.9 . . ?
C112 C111 H11B 109.9 . . ?
N13 C111 H11B 109.9 . . ?
H11A C111 H11B 108.3 . . ?
C112 N11 C116 123.4(13) . . ?
C112 N11 Zn1 114.5(10) . . ?
C116 N11 Zn1 120.7(11) . . ?
N11 C112 C113 118.0(14) . . ?
N11 C112 C111 118.9(15) . . ?
C113 C112 C111 123.1(16) . . ?
C114 C113 C112 118.1(14) . . ?
C114 C113 H113 120.9 . . ?
C112 C113 H113 120.9 . . ?
C113 C114 C115 123.6(14) . . ?
C113 C114 H114 118.2 . . ?
C115 C114 H114 118.2 . . ?
C114 C115 C116 116.5(14) . . ?
C114 C115 H115 121.8 . . ?
C116 C115 H115 121.8 . . ?
N11 C116 C115 120.3(14) . . ?
N11 C116 H116 119.9 . . ?
C115 C116 H116 119.9 . . ?
C122 C121 N13 114.5(15) . . ?
C122 C121 H12A 108.6 . . ?
N13 C121 H12A 108.6 . . ?
C122 C121 H12B 108.6 . . ?
N13 C121 H12B 108.6 . . ?
H12A C121 H12B 107.6 . . ?
C122 N12 C126 123.4(14) . . ?
C122 N12 Zn1 113.5(12) . . ?
C126 N12 Zn1 123.0(12) . . ?
N12 C122 C121 119.3(16) . . ?
N12 C122 C123 118.2(14) . . ?
C121 C122 C123 122.5(17) . . ?
C124 C123 C122 117.3(15) . . ?
C124 C123 H123 121.3 . . ?
C122 C123 H123 121.3 . . ?
C123 C124 C125 123.8(16) . . ?
C123 C124 H124 118.1 . . ?
C125 C124 H124 118.1 . . ?
C126 C125 C124 117.8(15) . . ?
C126 C125 H125 121.1 . . ?
C124 C125 H125 121.1 . . ?
C125 C126 N12 119.3(14) . . ?
C125 C126 H126 120.4 . . ?
N12 C126 H126 120.4 . . ?
N13 C131 C132 119.6(16) . . ?
N13 C131 H13A 107.4 . . ?
C132 C131 H13A 107.4 . . ?
N13 C131 H13B 107.4 . . ?
C132 C131 H13B 107.4 . . ?
H13A C131 H13B 106.9 . . ?
C131 C132 C133 112.4(15) . . ?
C131 C132 H13C 109.1 . . ?
C133 C132 H13C 109.1 . . ?
C131 C132 H13D 109.1 . . ?
C133 C132 H13D 109.1 . . ?
H13C C132 H13D 107.9 . . ?
C134 C133 C132 112.8(14) . . ?
C134 C133 H13E 109.0 . . ?
C132 C133 H13E 109.0 . . ?
C134 C133 H13F 109.0 . . ?
C132 C133 H13F 109.0 . . ?
H13E C133 H13F 107.8 . . ?
C135 C134 C133 113.5(13) . . ?
C135 C134 H13G 108.9 . . ?
C133 C134 H13G 108.9 . . ?
C135 C134 H13H 108.9 . . ?
C133 C134 H13H 108.9 . . ?
H13G C134 H13H 107.7 . . ?
C136 C135 C134 113.6(12) . . ?
C136 C135 H13I 108.8 . . ?
C134 C135 H13I 108.8 . . ?
C136 C135 H13J 108.8 . . ?
C134 C135 H13J 108.8 . . ?
H13I C135 H13J 107.7 . . ?
C137 C136 C135 115.3(13) . . ?
C137 C136 H13K 108.4 . . ?
C135 C136 H13K 108.4 . . ?
C137 C136 H13L 108.4 . . ?
C135 C136 H13L 108.4 . . ?
H13K C136 H13L 107.5 . . ?
C138 C137 C136 117.0(13) . . ?
C138 C137 H13M 108.0 . . ?
C136 C137 H13M 108.0 . . ?
C138 C137 H13N 108.0 . . ?
C136 C137 H13N 108.0 . . ?
H13M C137 H13N 107.3 . . ?
C137 C138 C139 116.7(12) . . ?
C137 C138 H13O 108.1 . . ?
C139 C138 H13O 108.1 . . ?
C137 C138 H13P 108.1 . . ?
C139 C138 H13P 108.1 . . ?
H13O C138 H13P 107.3 . . ?
C140 C139 C138 114.7(13) . . ?
C140 C139 H13Q 108.6 . . ?
C138 C139 H13Q 108.6 . . ?
C140 C139 H13R 108.6 . . ?
C138 C139 H13R 108.6 . . ?
H13Q C139 H13R 107.6 . . ?
C139 C140 C141 116.8(14) . . ?
C139 C140 H14A 108.1 . . ?
C141 C140 H14A 108.1 . . ?
C139 C140 H14B 108.1 . . ?
C141 C140 H14B 108.1 . . ?
H14A C140 H14B 107.3 . . ?
O11 C141 O12 123.9(18) . . ?
O11 C141 C140 119.9(18) . . ?
O12 C141 C140 116.2(18) . . ?
O11 C141 Zn1 61.6(10) . 2_665 ?
O12 C141 Zn1 62.4(10) . 2_665 ?
C140 C141 Zn1 176.7(17) . 2_665 ?
C212 C211 N23 120.2(17) . . ?
C212 C211 H21A 107.3 . . ?
N23 C211 H21A 107.3 . . ?
C212 C211 H21B 107.3 . . ?
N23 C211 H21B 107.3 . . ?
H21A C211 H21B 106.9 . . ?
C212 N21 C216 118.8(13) . . ?
C212 N21 Zn2 113.2(11) . . ?
C216 N21 Zn2 128.0(12) . . ?
N21 C212 C211 119.3(17) . . ?
N21 C212 C213 121.5(14) . . ?
C211 C212 C213 119.1(17) . . ?
C214 C213 C212 118.8(15) . . ?
C214 C213 H213 120.6 . . ?
C212 C213 H213 120.6 . . ?
C213 C214 C215 119.9(16) . . ?
C213 C214 H214 120.1 . . ?
C215 C214 H214 120.1 . . ?
C214 C215 C216 119.7(17) . . ?
C214 C215 H215 120.1 . . ?
C216 C215 H215 120.1 . . ?
C215 C216 N21 120.9(16) . . ?
C215 C216 H216 119.5 . . ?
N21 C216 H216 119.5 . . ?
C222 C221 N23 109.0(15) . . ?
C222 C221 H22A 109.9 . . ?
N23 C221 H22A 109.9 . . ?
C222 C221 H22B 109.9 . . ?
N23 C221 H22B 109.9 . . ?
H22A C221 H22B 108.3 . . ?
C222 N22 C226 122.8(12) . . ?
C222 N22 Zn2 115.2(9) . . ?
C226 N22 Zn2 121.2(11) . . ?
N22 C222 C223 118.1(12) . . ?
N22 C222 C221 116.8(13) . . ?
C223 C222 C221 123.3(14) . . ?
C224 C223 C222 119.1(14) . . ?
C224 C223 H223 120.4 . . ?
C222 C223 H223 120.4 . . ?
C225 C224 C223 121.1(15) . . ?
C225 C224 H224 119.4 . . ?
C223 C224 H224 119.4 . . ?
C224 C225 C226 119.6(15) . . ?
C224 C225 H225 120.2 . . ?
C226 C225 H225 120.2 . . ?
N22 C226 C225 118.5(14) . . ?
N22 C226 H226 120.8 . . ?
C225 C226 H226 120.8 . . ?
C232 C231 N23 113.4(15) . . ?
C232 C231 H23A 108.9 . . ?
N23 C231 H23A 108.9 . . ?
C232 C231 H23B 108.9 . . ?
N23 C231 H23B 108.9 . . ?
H23A C231 H23B 107.7 . . ?
C231 C232 C233 109.8(12) . . ?
C231 C232 H23C 109.7 . . ?
C233 C232 H23C 109.7 . . ?
C231 C232 H23D 109.7 . . ?
C233 C232 H23D 109.7 . . ?
H23C C232 H23D 108.2 . . ?
C234 C233 C232 117.5(12) . . ?
C234 C233 H23E 107.9 . . ?
C232 C233 H23E 107.9 . . ?
C234 C233 H23F 107.9 . . ?
C232 C233 H23F 107.9 . . ?
H23E C233 H23F 107.2 . . ?
C233 C234 C235 113.7(12) . . ?
C233 C234 H23G 108.8 . . ?
C235 C234 H23G 108.8 . . ?
C233 C234 H23H 108.8 . . ?
C235 C234 H23H 108.8 . . ?
H23G C234 H23H 107.7 . . ?
C236 C235 C234 111.2(12) . . ?
C236 C235 H23I 109.4 . . ?
C234 C235 H23I 109.4 . . ?
C236 C235 H23J 109.4 . . ?
C234 C235 H23J 109.4 . . ?
H23I C235 H23J 108.0 . . ?
C237 C236 C235 112.7(13) . . ?
C237 C236 H23K 109.0 . . ?
C235 C236 H23K 109.0 . . ?
C237 C236 H23L 109.0 . . ?
C235 C236 H23L 109.0 . . ?
H23K C236 H23L 107.8 . . ?
C238 C237 C236 112.4(13) . . ?
C238 C237 H23M 109.1 . . ?
C236 C237 H23M 109.1 . . ?
C238 C237 H23N 109.1 . . ?
C236 C237 H23N 109.1 . . ?
H23M C237 H23N 107.9 . . ?
C237 C238 C239 115.5(13) . . ?
C237 C238 H23O 108.4 . . ?
C239 C238 H23O 108.4 . . ?
C237 C238 H23P 108.4 . . ?
C239 C238 H23P 108.4 . . ?
H23O C238 H23P 107.5 . . ?
C240 C239 C238 114.4(13) . . ?
C240 C239 H23Q 108.7 . . ?
C238 C239 H23Q 108.7 . . ?
C240 C239 H23R 108.7 . . ?
C238 C239 H23R 108.7 . . ?
H23Q C239 H23R 107.6 . . ?
C241 C240 C239 113.1(15) . . ?
C241 C240 H24A 109.0 . . ?
C239 C240 H24A 109.0 . . ?
C241 C240 H24B 109.0 . . ?
C239 C240 H24B 109.0 . . ?
H24A C240 H24B 107.8 . . ?
O21 C241 O22 123.7(16) . . ?
O21 C241 C240 119.0(17) . . ?
O22 C241 C240 116.4(17) . . ?
O21 C241 Zn2 48.0(8) . 2_766 ?
O22 C241 Zn2 76.2(10) . 2_766 ?
C240 C241 Zn2 167.0(14) . 2_766 ?
N33 C311 C312 105.8(13) . . ?
N33 C311 H31A 110.6 . . ?
C312 C311 H31A 110.6 . . ?
N33 C311 H31B 110.6 . . ?
C312 C311 H31B 110.6 . . ?
H31A C311 H31B 108.7 . . ?
C312 N31 C316 119.3(11) . . ?
C312 N31 Zn3 116.2(9) . . ?
C316 N31 Zn3 123.4(10) . . ?
N31 C312 C313 121.1(13) . . ?
N31 C312 C311 116.6(12) . . ?
C313 C312 C311 122.1(14) . . ?
C314 C313 C312 118.7(14) . . ?
C314 C313 H313 120.7 . . ?
C312 C313 H313 120.7 . . ?
C313 C314 C315 119.8(14) . . ?
C313 C314 H314 120.1 . . ?
C315 C314 H314 120.1 . . ?
C316 C315 C314 118.9(14) . . ?
C316 C315 H315 120.5 . . ?
C314 C315 H315 120.5 . . ?
N31 C316 C315 120.8(12) . . ?
N31 C316 H316 119.6 . . ?
C315 C316 H316 119.6 . . ?
C322 C321 N33 110.4(13) . . ?
C322 C321 H32A 109.6 . . ?
N33 C321 H32A 109.6 . . ?
C322 C321 H32B 109.6 . . ?
N33 C321 H32B 109.6 . . ?
H32A C321 H32B 108.1 . . ?
C322 N32 C326 121.7(13) . . ?
C322 N32 Zn3 115.0(11) . . ?
C326 N32 Zn3 123.3(11) . . ?
N32 C322 C323 118.0(14) . . ?
N32 C322 C321 120.9(15) . . ?
C323 C322 C321 121.1(15) . . ?
C324 C323 C322 119.6(16) . . ?
C324 C323 H323 120.2 . . ?
C322 C323 H323 120.2 . . ?
C325 C324 C323 120.7(16) . . ?
C325 C324 H324 119.6 . . ?
C323 C324 H324 119.6 . . ?
C324 C325 C326 118.7(15) . . ?
C324 C325 H325 120.6 . . ?
C326 C325 H325 120.6 . . ?
C325 C326 N32 120.2(14) . . ?
C325 C326 H326 119.9 . . ?
N32 C326 H326 119.9 . . ?
C332 C331 N33 120.2(16) . . ?
C332 C331 H33A 107.3 . . ?
N33 C331 H33A 107.3 . . ?
C332 C331 H33B 107.3 . . ?
N33 C331 H33B 107.3 . . ?
H33A C331 H33B 106.9 . . ?
C331 C332 C333 111.4(14) . . ?
C331 C332 H33C 109.4 . . ?
C333 C332 H33C 109.4 . . ?
C331 C332 H33D 109.4 . . ?
C333 C332 H33D 109.4 . . ?
H33C C332 H33D 108.0 . . ?
C334 C333 C332 112.4(13) . . ?
C334 C333 H33E 109.1 . . ?
C332 C333 H33E 109.1 . . ?
C334 C333 H33F 109.1 . . ?
C332 C333 H33F 109.1 . . ?
H33E C333 H33F 107.9 . . ?
C335 C334 C333 113.9(12) . . ?
C335 C334 H33G 108.8 . . ?
C333 C334 H33G 108.8 . . ?
C335 C334 H33H 108.8 . . ?
C333 C334 H33H 108.8 . . ?
H33G C334 H33H 107.7 . . ?
C336 C335 C334 116.1(12) . . ?
C336 C335 H33I 108.2 . . ?
C334 C335 H33I 108.2 . . ?
C336 C335 H33J 108.2 . . ?
C334 C335 H33J 108.2 . . ?
H33I C335 H33J 107.4 . . ?
C335 C336 C337 115.8(12) . . ?
C335 C336 H33K 108.3 . . ?
C337 C336 H33K 108.3 . . ?
C335 C336 H33L 108.3 . . ?
C337 C336 H33L 108.3 . . ?
H33K C336 H33L 107.4 . . ?
C338 C337 C336 117.4(13) . . ?
C338 C337 H33M 108.0 . . ?
C336 C337 H33M 108.0 . . ?
C338 C337 H33N 108.0 . . ?
C336 C337 H33N 108.0 . . ?
H33M C337 H33N 107.2 . . ?
C337 C338 C339 118.5(13) . . ?
C337 C338 H33O 107.7 . . ?
C339 C338 H33O 107.7 . . ?
C337 C338 H33P 107.7 . . ?
C339 C338 H33P 107.7 . . ?
H33O C338 H33P 107.1 . . ?
C338 C339 C340 112.3(13) . . ?
C338 C339 H33Q 109.1 . . ?
C340 C339 H33Q 109.1 . . ?
C338 C339 H33R 109.1 . . ?
C340 C339 H33R 109.1 . . ?
H33Q C339 H33R 107.9 . . ?
C341 C340 C339 113.2(13) . . ?
C341 C340 H34A 108.9 . . ?
C339 C340 H34A 108.9 . . ?
C341 C340 H34B 108.9 . . ?
C339 C340 H34B 108.9 . . ?
H34A C340 H34B 107.8 . . ?
O32 C341 O31 120.0(16) . . ?
O32 C341 C340 121.2(16) . . ?
O31 C341 C340 118.6(16) . . ?
O32 C341 Zn3 62.5(9) . 2_565 ?
O31 C341 Zn3 57.5(8) . 2_565 ?
C340 C341 Zn3 172.2(15) . 2_565 ?
N43 C411 C412 111.2(13) . . ?
N43 C411 H41A 109.4 . . ?
C412 C411 H41A 109.4 . . ?
N43 C411 H41B 109.4 . . ?
C412 C411 H41B 109.4 . . ?
H41A C411 H41B 108.0 . . ?
C412 N41 C416 119.4(12) . . ?
C412 N41 Zn4 114.9(10) . . ?
C416 N41 Zn4 125.4(11) . . ?
N41 C412 C413 120.0(12) . . ?
N41 C412 C411 117.9(13) . . ?
C413 C412 C411 122.0(14) . . ?
C414 C413 C412 119.8(13) . . ?
C414 C413 H413 120.1 . . ?
C412 C413 H413 120.1 . . ?
C413 C414 C415 119.8(14) . . ?
C413 C414 H414 120.1 . . ?
C415 C414 H414 120.1 . . ?
C414 C415 C416 119.7(13) . . ?
C414 C415 H415 120.2 . . ?
C416 C415 H415 120.2 . . ?
C415 C416 N41 121.1(13) . . ?
C415 C416 H416 119.4 . . ?
N41 C416 H416 119.4 . . ?
N43 C421 C422 112.8(15) . . ?
N43 C421 H42A 109.0 . . ?
C422 C421 H42A 109.0 . . ?
N43 C421 H42B 109.0 . . ?
C422 C421 H42B 109.0 . . ?
H42A C421 H42B 107.8 . . ?
C422 N42 C426 121.8(12) . . ?
C422 N42 Zn4 113.3(9) . . ?
C426 N42 Zn4 124.8(10) . . ?
N42 C422 C423 117.4(12) . . ?
N42 C422 C421 118.3(13) . . ?
C423 C422 C421 124.3(14) . . ?
C424 C423 C422 120.6(14) . . ?
C424 C423 H423 119.7 . . ?
C422 C423 H423 119.7 . . ?
C425 C424 C423 119.8(14) . . ?
C425 C424 H424 120.1 . . ?
C423 C424 H424 120.1 . . ?
C424 C425 C426 118.8(14) . . ?
C424 C425 H425 120.6 . . ?
C426 C425 H425 120.6 . . ?
N42 C426 C425 120.6(13) . . ?
N42 C426 H426 119.7 . . ?
C425 C426 H426 119.7 . . ?
C432 C431 N43 116.9(14) . . ?
C432 C431 H43A 108.1 . . ?
N43 C431 H43A 108.1 . . ?
C432 C431 H43B 108.1 . . ?
N43 C431 H43B 108.1 . . ?
H43A C431 H43B 107.3 . . ?
C431 C432 C433 111.3(12) . . ?
C431 C432 H43C 109.4 . . ?
C433 C432 H43C 109.4 . . ?
C431 C432 H43D 109.4 . . ?
C433 C432 H43D 109.4 . . ?
H43C C432 H43D 108.0 . . ?
C434 C433 C432 115.2(12) . . ?
C434 C433 H43E 108.5 . . ?
C432 C433 H43E 108.5 . . ?
C434 C433 H43F 108.5 . . ?
C432 C433 H43F 108.5 . . ?
H43E C433 H43F 107.5 . . ?
C433 C434 C435 112.1(12) . . ?
C433 C434 H43G 109.2 . . ?
C435 C434 H43G 109.2 . . ?
C433 C434 H43H 109.2 . . ?
C435 C434 H43H 109.2 . . ?
H43G C434 H43H 107.9 . . ?
C436 C435 C434 113.3(11) . . ?
C436 C435 H43I 108.9 . . ?
C434 C435 H43I 108.9 . . ?
C436 C435 H43J 108.9 . . ?
C434 C435 H43J 108.9 . . ?
H43I C435 H43J 107.7 . . ?
C435 C436 C437 113.9(12) . . ?
C435 C436 H43K 108.8 . . ?
C437 C436 H43K 108.8 . . ?
C435 C436 H43L 108.8 . . ?
C437 C436 H43L 108.8 . . ?
H43K C436 H43L 107.7 . . ?
C436 C437 C438 112.0(12) . . ?
C436 C437 H43M 109.2 . . ?
C438 C437 H43M 109.2 . . ?
C436 C437 H43N 109.2 . . ?
C438 C437 H43N 109.2 . . ?
H43M C437 H43N 107.9 . . ?
C437 C438 C439 115.8(13) . . ?
C437 C438 H43O 108.3 . . ?
C439 C438 H43O 108.3 . . ?
C437 C438 H43P 108.3 . . ?
C439 C438 H43P 108.3 . . ?
H43O C438 H43P 107.4 . . ?
C440 C439 C438 113.5(13) . . ?
C440 C439 H43Q 108.9 . . ?
C438 C439 H43Q 108.9 . . ?
C440 C439 H43R 108.9 . . ?
C438 C439 H43R 108.9 . . ?
H43Q C439 H43R 107.7 . . ?
C439 C440 C441 111.0(13) . . ?
C439 C440 H44A 109.4 . . ?
C441 C440 H44A 109.4 . . ?
C439 C440 H44B 109.4 . . ?
C441 C440 H44B 109.4 . . ?
H44A C440 H44B 108.0 . . ?
O41 C441 O42 118.7(14) . . ?
O41 C441 C440 121.7(15) . . ?
O42 C441 C440 119.3(15) . . ?
O73 Cl3 O72 114.1(13) . . ?
O73 Cl3 O71 113.7(13) . . ?
O72 Cl3 O71 107.5(13) . . ?
O73 Cl3 O74 108.9(12) . . ?
O72 Cl3 O74 106.9(13) . . ?
O71 Cl3 O74 105.2(12) . . ?
O61 Cl2 O64 112.1(13) . . ?
O61 Cl2 O63 112.3(13) . . ?
O64 Cl2 O63 110.6(14) . . ?
O61 Cl2 O62 107.0(13) . . ?
O64 Cl2 O62 108.4(13) . . ?
O63 Cl2 O62 106.1(13) . . ?

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
N11 Zn1 N13 C131 97.2(13) . . . . ?
O13 Zn1 N13 C131 -164(3) . . . . ?
N12 Zn1 N13 C131 -147.1(14) . . . . ?
O11 Zn1 N13 C131 10.9(13) 2_665 . . . ?
O12 Zn1 N13 C131 -47.3(13) 2_665 . . . ?
C141 Zn1 N13 C131 -18.0(13) 2_665 . . . ?
N11 Zn1 N13 C121 -140.9(11) . . . . ?
O13 Zn1 N13 C121 -43(3) . . . . ?
N12 Zn1 N13 C121 -25.2(11) . . . . ?
O11 Zn1 N13 C121 132.8(11) 2_665 . . . ?
O12 Zn1 N13 C121 74.6(11) 2_665 . . . ?
C141 Zn1 N13 C121 103.9(12) 2_665 . . . ?
N11 Zn1 N13 C111 -27.1(11) . . . . ?
O13 Zn1 N13 C111 71(3) . . . . ?
N12 Zn1 N13 C111 88.6(12) . . . . ?
O11 Zn1 N13 C111 -113.4(11) 2_665 . . . ?
O12 Zn1 N13 C111 -171.6(11) 2_665 . . . ?
C141 Zn1 N13 C111 -142.3(12) 2_665 . . . ?
O21 Zn2 N23 C231 3.2(14) 2_766 . . . ?
N22 Zn2 N23 C231 -99.0(14) . . . . ?
N21 Zn2 N23 C231 147.3(14) . . . . ?
O23 Zn2 N23 C231 -155(5) . . . . ?
C241 Zn2 N23 C231 29.2(14) 2_766 . . . ?
O21 Zn2 N23 C221 129.7(11) 2_766 . . . ?
N22 Zn2 N23 C221 27.5(11) . . . . ?
N21 Zn2 N23 C221 -86.2(12) . . . . ?
O23 Zn2 N23 C221 -29(6) . . . . ?
C241 Zn2 N23 C221 155.7(12) 2_766 . . . ?
O21 Zn2 N23 C211 -122.7(11) 2_766 . . . ?
N22 Zn2 N23 C211 135.1(12) . . . . ?
N21 Zn2 N23 C211 21.4(11) . . . . ?
O23 Zn2 N23 C211 79(6) . . . . ?
C241 Zn2 N23 C211 -96.6(12) 2_766 . . . ?
O33 Zn3 N33 C331 -153(3) . . . . ?
N31 Zn3 N33 C331 92.2(12) . . . . ?
N32 Zn3 N33 C331 -154.2(13) . . . . ?
O31 Zn3 N33 C331 -52.4(12) 2_565 . . . ?
O32 Zn3 N33 C331 6.3(12) 2_565 . . . ?
C341 Zn3 N33 C331 -22.5(13) 2_565 . . . ?
O33 Zn3 N33 C321 -24(4) . . . . ?
N31 Zn3 N33 C321 -138.6(11) . . . . ?
N32 Zn3 N33 C321 -25.0(11) . . . . ?
O31 Zn3 N33 C321 76.8(11) 2_565 . . . ?
O32 Zn3 N33 C321 135.5(11) 2_565 . . . ?
C341 Zn3 N33 C321 106.7(11) 2_565 . . . ?
O33 Zn3 N33 C311 90(3) . . . . ?
N31 Zn3 N33 C311 -24.3(10) . . . . ?
N32 Zn3 N33 C311 89.3(11) . . . . ?
O31 Zn3 N33 C311 -168.9(10) 2_565 . . . ?
O32 Zn3 N33 C311 -110.2(10) 2_565 . . . ?
C341 Zn3 N33 C311 -139.0(11) 2_565 . . . ?
O41 Zn4 N43 C421 126.5(11) 2_666 . . . ?
N41 Zn4 N43 C421 -88.4(11) . . . . ?
N42 Zn4 N43 C421 25.9(11) . . . . ?
O43 Zn4 N43 C421 -26(5) . . . . ?
O41 Zn4 N43 C411 -114.8(11) 2_666 . . . ?
N41 Zn4 N43 C411 30.2(11) . . . . ?
N42 Zn4 N43 C411 144.5(12) . . . . ?
O43 Zn4 N43 C411 92(5) . . . . ?
O41 Zn4 N43 C431 3.5(13) 2_666 . . . ?
N41 Zn4 N43 C431 148.5(13) . . . . ?
N42 Zn4 N43 C431 -97.1(12) . . . . ?
O43 Zn4 N43 C431 -149(4) . . . . ?
C131 N13 C111 C112 -83.2(19) . . . . ?
C121 N13 C111 C112 151.5(15) . . . . ?
Zn1 N13 C111 C112 40.3(16) . . . . ?
O13 Zn1 N11 C112 -161.3(7) . . . . ?
N12 Zn1 N11 C112 -62.5(8) . . . . ?
O11 Zn1 N11 C112 106.5(7) 2_665 . . . ?
O12 Zn1 N11 C112 84.6(11) 2_665 . . . ?
N13 Zn1 N11 C112 8.7(7) . . . . ?
C141 Zn1 N11 C112 97.2(9) 2_665 . . . ?
O13 Zn1 N11 C116 31.6(9) . . . . ?
N12 Zn1 N11 C116 130.5(8) . . . . ?
O11 Zn1 N11 C116 -60.5(8) 2_665 . . . ?
O12 Zn1 N11 C116 -82.5(11) 2_665 . . . ?
N13 Zn1 N11 C116 -158.4(8) . . . . ?
C141 Zn1 N11 C116 -69.9(10) 2_665 . . . ?
C116 N11 C112 C113 0.1(3) . . . . ?
Zn1 N11 C112 C113 -166.6(8) . . . . ?
C116 N11 C112 C111 -179.7(15) . . . . ?
Zn1 N11 C112 C111 13.6(13) . . . . ?
N13 C111 C112 N11 -38.8(19) . . . . ?
N13 C111 C112 C113 141.5(11) . . . . ?
N11 C112 C113 C114 0.1(3) . . . . ?
C111 C112 C113 C114 179.9(15) . . . . ?
C112 C113 C114 C115 -0.2(7) . . . . ?
C113 C114 C115 C116 0.2(9) . . . . ?
C112 N11 C116 C115 -0.2(7) . . . . ?
Zn1 N11 C116 C115 165.7(9) . . . . ?
C114 C115 C116 N11 0.0(8) . . . . ?
C131 N13 C121 C122 157.6(17) . . . . ?
C111 N13 C121 C122 -76(2) . . . . ?
Zn1 N13 C121 C122 34.9(18) . . . . ?
N11 Zn1 N12 C122 86.0(15) . . . . ?
O13 Zn1 N12 C122 -168.8(14) . . . . ?
O11 Zn1 N12 C122 -64(2) 2_665 . . . ?
O12 Zn1 N12 C122 -74.7(15) 2_665 . . . ?
N13 Zn1 N12 C122 14.1(14) . . . . ?
C141 Zn1 N12 C122 -70.2(17) 2_665 . . . ?
N11 Zn1 N12 C126 -93.1(15) . . . . ?
O13 Zn1 N12 C126 12.1(15) . . . . ?
O11 Zn1 N12 C126 117.0(17) 2_665 . . . ?
O12 Zn1 N12 C126 106.2(15) 2_665 . . . ?
N13 Zn1 N12 C126 -165.0(16) . . . . ?
C141 Zn1 N12 C126 110.7(16) 2_665 . . . ?
C126 N12 C122 C121 -179.3(17) . . . . ?
Zn1 N12 C122 C121 2(2) . . . . ?
C126 N12 C122 C123 -1(3) . . . . ?
Zn1 N12 C122 C123 -180.0(15) . . . . ?
N13 C121 C122 N12 -27(3) . . . . ?
N13 C121 C122 C123 155.1(19) . . . . ?
N12 C122 C123 C124 -2(3) . . . . ?
C121 C122 C123 C124 177(2) . . . . ?
C122 C123 C124 C125 0(4) . . . . ?
C123 C124 C125 C126 3(4) . . . . ?
C124 C125 C126 N12 -6(3) . . . . ?
C122 N12 C126 C125 5(3) . . . . ?
Zn1 N12 C126 C125 -176.3(15) . . . . ?
C121 N13 C131 C132 68(2) . . . . ?
C111 N13 C131 C132 -55(2) . . . . ?
Zn1 N13 C131 C132 -173.7(15) . . . . ?
N13 C131 C132 C133 -163.3(17) . . . . ?
C131 C132 C133 C134 -68(3) . . . . ?
C132 C133 C134 C135 164.6(17) . . . . ?
C133 C134 C135 C136 176.9(17) . . . . ?
C134 C135 C136 C137 -174.3(17) . . . . ?
C135 C136 C137 C138 172.4(18) . . . . ?
C136 C137 C138 C139 176.0(18) . . . . ?
C137 C138 C139 C140 176.6(18) . . . . ?
C138 C139 C140 C141 173.6(18) . . . . ?
Zn1 O11 C141 O12 4(2) 2_665 . . . ?
Zn1 O11 C141 C140 -176.6(19) 2_665 . . . ?
Zn1 O12 C141 O11 -4(2) 2_665 . . . ?
Zn1 O12 C141 C140 176.6(18) 2_665 . . . ?
C139 C140 C141 O11 0(3) . . . . ?
C139 C140 C141 O12 179.1(19) . . . . ?
C139 C140 C141 Zn1 -116(27) . . . 2_665 ?
C231 N23 C211 C212 -159.5(19) . . . . ?
C221 N23 C211 C212 73(2) . . . . ?
Zn2 N23 C211 C212 -31(2) . . . . ?
O21 Zn2 N21 C212 82.3(15) 2_766 . . . ?
N22 Zn2 N21 C212 -90.3(13) . . . . ?
O23 Zn2 N21 C212 170.6(12) . . . . ?
N23 Zn2 N21 C212 -14.4(12) . . . . ?
C241 Zn2 N21 C212 73.2(13) 2_766 . . . ?
O21 Zn2 N21 C216 -100.2(17) 2_766 . . . ?
N22 Zn2 N21 C216 87.3(17) . . . . ?
O23 Zn2 N21 C216 -11.8(17) . . . . ?
N23 Zn2 N21 C216 163.2(17) . . . . ?
C241 Zn2 N21 C216 -109.3(17) 2_766 . . . ?
C216 N21 C212 C211 -177.9(19) . . . . ?
Zn2 N21 C212 C211 0(2) . . . . ?
C216 N21 C212 C213 -1(3) . . . . ?
Zn2 N21 C212 C213 177.0(14) . . . . ?
N23 C211 C212 N21 24(3) . . . . ?
N23 C211 C212 C213 -152.9(18) . . . . ?
N21 C212 C213 C214 5(3) . . . . ?
C211 C212 C213 C214 -178(2) . . . . ?
C212 C213 C214 C215 -3(4) . . . . ?
C213 C214 C215 C216 -3(4) . . . . ?
C214 C215 C216 N21 7(4) . . . . ?
C212 N21 C216 C215 -5(3) . . . . ?
Zn2 N21 C216 C215 177.2(17) . . . . ?
C231 N23 C221 C222 88.7(19) . . . . ?
C211 N23 C221 C222 -142.8(16) . . . . ?
Zn2 N23 C221 C222 -41.8(16) . . . . ?
O21 Zn2 N22 C222 -106.7(13) 2_766 . . . ?
N21 Zn2 N22 C222 68.9(14) . . . . ?
O23 Zn2 N22 C222 167.1(13) . . . . ?
N23 Zn2 N22 C222 -8.0(13) . . . . ?
C241 Zn2 N22 C222 -92.5(14) 2_766 . . . ?
O21 Zn2 N22 C226 63.7(15) 2_766 . . . ?
N21 Zn2 N22 C226 -120.8(15) . . . . ?
O23 Zn2 N22 C226 -22.6(16) . . . . ?
N23 Zn2 N22 C226 162.4(16) . . . . ?
C241 Zn2 N22 C226 77.8(16) 2_766 . . . ?
C226 N22 C222 C223 9(3) . . . . ?
Zn2 N22 C222 C223 179.0(13) . . . . ?
C226 N22 C222 C221 174.2(17) . . . . ?
Zn2 N22 C222 C221 -16(2) . . . . ?
N23 C221 C222 N22 42(2) . . . . ?
N23 C221 C222 C223 -153.9(17) . . . . ?
N22 C222 C223 C224 -10(3) . . . . ?
C221 C222 C223 C224 -174.2(19) . . . . ?
C222 C223 C224 C225 6(3) . . . . ?
C223 C224 C225 C226 0(3) . . . . ?
C222 N22 C226 C225 -3(3) . . . . ?
Zn2 N22 C226 C225 -173.1(15) . . . . ?
C224 C225 C226 N22 -1(3) . . . . ?
C221 N23 C231 C232 -64(2) . . . . ?
C211 N23 C231 C232 172.6(16) . . . . ?
Zn2 N23 C231 C232 56(2) . . . . ?
N23 C231 C232 C233 -173.0(16) . . . . ?
C231 C232 C233 C234 -178.1(17) . . . . ?
C232 C233 C234 C235 -168.6(16) . . . . ?
C233 C234 C235 C236 177.4(18) . . . . ?
C234 C235 C236 C237 179.0(17) . . . . ?
C235 C236 C237 C238 -176.9(18) . . . . ?
C236 C237 C238 C239 -165.5(18) . . . . ?
C237 C238 C239 C240 179.1(18) . . . . ?
C238 C239 C240 C241 -166.2(17) . . . . ?
Zn2 O21 C241 O22 -10(2) 2_766 . . . ?
Zn2 O21 C241 C240 -178.5(15) 2_766 . . . ?
C239 C240 C241 O21 -12(3) . . . . ?
C239 C240 C241 O22 178.1(17) . . . . ?
C239 C240 C241 Zn2 -17(7) . . . 2_766 ?
C331 N33 C311 C312 -80.2(16) . . . . ?
C321 N33 C311 C312 152.7(13) . . . . ?
Zn3 N33 C311 C312 38.6(14) . . . . ?
O33 Zn3 N31 C312 -169.4(12) . . . . ?
N32 Zn3 N31 C312 -69.8(13) . . . . ?
O31 Zn3 N31 C312 80.3(14) 2_565 . . . ?
N33 Zn3 N31 C312 2.5(12) . . . . ?
O32 Zn3 N31 C312 102.4(12) 2_565 . . . ?
C341 Zn3 N31 C312 93.8(13) 2_565 . . . ?
O33 Zn3 N31 C316 22.6(14) . . . . ?
N32 Zn3 N31 C316 122.2(12) . . . . ?
O31 Zn3 N31 C316 -87.7(14) 2_565 . . . ?
N33 Zn3 N31 C316 -165.5(13) . . . . ?
O32 Zn3 N31 C316 -65.6(13) 2_565 . . . ?
C341 Zn3 N31 C316 -74.2(14) 2_565 . . . ?
C316 N31 C312 C313 5(3) . . . . ?
Zn3 N31 C312 C313 -164.0(15) . . . . ?
C316 N31 C312 C311 -170.1(14) . . . . ?
Zn3 N31 C312 C311 21.3(19) . . . . ?
N33 C311 C312 N31 -42(2) . . . . ?
N33 C311 C312 C313 143.6(18) . . . . ?
N31 C312 C313 C314 3(3) . . . . ?
C311 C312 C313 C314 177.1(19) . . . . ?
C312 C313 C314 C315 -2(3) . . . . ?
C313 C314 C315 C316 -7(3) . . . . ?
C312 N31 C316 C315 -13(3) . . . . ?
Zn3 N31 C316 C315 154.6(14) . . . . ?
C314 C315 C316 N31 14(3) . . . . ?
C331 N33 C321 C322 158.0(16) . . . . ?
C311 N33 C321 C322 -80.4(18) . . . . ?
Zn3 N33 C321 C322 32.1(18) . . . . ?
O33 Zn3 N32 C322 -165.1(13) . . . . ?
N31 Zn3 N32 C322 89.5(13) . . . . ?
O31 Zn3 N32 C322 -72.9(13) 2_565 . . . ?
N33 Zn3 N32 C322 14.7(13) . . . . ?
O32 Zn3 N32 C322 -66(2) 2_565 . . . ?
C341 Zn3 N32 C322 -70.5(15) 2_565 . . . ?
O33 Zn3 N32 C326 12.8(14) . . . . ?
N31 Zn3 N32 C326 -92.6(14) . . . . ?
O31 Zn3 N32 C326 105.0(14) 2_565 . . . ?
N33 Zn3 N32 C326 -167.4(14) . . . . ?
O32 Zn3 N32 C326 111.6(18) 2_565 . . . ?
C341 Zn3 N32 C326 107.5(15) 2_565 . . . ?
C326 N32 C322 C323 0(3) . . . . ?
Zn3 N32 C322 C323 178.2(15) . . . . ?
C326 N32 C322 C321 -177.9(17) . . . . ?
Zn3 N32 C322 C321 0(2) . . . . ?
N33 C321 C322 N32 -23(3) . . . . ?
N33 C321 C322 C323 158.9(19) . . . . ?
N32 C322 C323 C324 7(3) . . . . ?
C321 C322 C323 C324 -174(2) . . . . ?
C322 C323 C324 C325 -13(4) . . . . ?
C323 C324 C325 C326 10(3) . . . . ?
C324 C325 C326 N32 -2(3) . . . . ?
C322 N32 C326 C325 -3(3) . . . . ?
Zn3 N32 C326 C325 179.4(13) . . . . ?
C321 N33 C331 C332 62(2) . . . . ?
C311 N33 C331 C332 -60(2) . . . . ?
Zn3 N33 C331 C332 -174.6(14) . . . . ?
N33 C331 C332 C333 -156.8(16) . . . . ?
C331 C332 C333 C334 -68(2) . . . . ?
C332 C333 C334 C335 168.9(15) . . . . ?
C333 C334 C335 C336 176.4(16) . . . . ?
C334 C335 C336 C337 -178.1(15) . . . . ?
C335 C336 C337 C338 174.7(17) . . . . ?
C336 C337 C338 C339 175.8(17) . . . . ?
C337 C338 C339 C340 172.2(17) . . . . ?
C338 C339 C340 C341 179.0(17) . . . . ?
Zn3 O32 C341 O31 1.8(19) 2_565 . . . ?
Zn3 O32 C341 C340 -172.2(18) 2_565 . . . ?
Zn3 O31 C341 O32 -2(2) 2_565 . . . ?
Zn3 O31 C341 C340 172.2(16) 2_565 . . . ?
C339 C340 C341 O32 -1(3) . . . . ?
C339 C340 C341 O31 -174.9(17) . . . . ?
C339 C340 C341 Zn3 -117(10) . . . 2_565 ?
C421 N43 C411 C412 75.7(19) . . . . ?
C431 N43 C411 C412 -162.6(14) . . . . ?
Zn4 N43 C411 C412 -37.3(16) . . . . ?
O41 Zn4 N41 C412 77.1(17) 2_666 . . . ?
N42 Zn4 N41 C412 -91.8(14) . . . . ?
O43 Zn4 N41 C412 167.5(13) . . . . ?
N43 Zn4 N41 C412 -18.4(13) . . . . ?
O41 Zn4 N41 C416 -96.8(16) 2_666 . . . ?
N42 Zn4 N41 C416 94.4(15) . . . . ?
O43 Zn4 N41 C416 -6.3(15) . . . . ?
N43 Zn4 N41 C416 167.8(16) . . . . ?
C416 N41 C412 C413 -3(3) . . . . ?
Zn4 N41 C412 C413 -177.7(12) . . . . ?
C416 N41 C412 C411 176.5(15) . . . . ?
Zn4 N41 C412 C411 2(2) . . . . ?
N43 C411 C412 N41 26(2) . . . . ?
N43 C411 C412 C413 -154.0(16) . . . . ?
N41 C412 C413 C414 2(3) . . . . ?
C411 C412 C413 C414 -177.4(17) . . . . ?
C412 C413 C414 C415 0(3) . . . . ?
C413 C414 C415 C416 -2(3) . . . . ?
C414 C415 C416 N41 1(3) . . . . ?
C412 N41 C416 C415 2(3) . . . . ?
Zn4 N41 C416 C415 175.4(13) . . . . ?
C411 N43 C421 C422 -149.7(14) . . . . ?
C431 N43 C421 C422 90.8(17) . . . . ?
Zn4 N43 C421 C422 -36.6(16) . . . . ?
O41 Zn4 N42 C422 -112.1(11) 2_666 . . . ?
N41 Zn4 N42 C422 61.5(12) . . . . ?
O43 Zn4 N42 C422 163.6(11) . . . . ?
N43 Zn4 N42 C422 -11.1(11) . . . . ?
O41 Zn4 N42 C426 64.6(14) 2_666 . . . ?
N41 Zn4 N42 C426 -121.8(13) . . . . ?
O43 Zn4 N42 C426 -19.7(13) . . . . ?
N43 Zn4 N42 C426 165.6(14) . . . . ?
C426 N42 C422 C423 -3(2) . . . . ?
Zn4 N42 C422 C423 173.6(11) . . . . ?
C426 N42 C422 C421 176.6(15) . . . . ?
Zn4 N42 C422 C421 -6.6(18) . . . . ?
N43 C421 C422 N42 32(2) . . . . ?
N43 C421 C422 C423 -148.5(16) . . . . ?
N42 C422 C423 C424 5(2) . . . . ?
C421 C422 C423 C424 -174.9(17) . . . . ?
C422 C423 C424 C425 -9(3) . . . . ?
C423 C424 C425 C426 11(3) . . . . ?
C422 N42 C426 C425 6(3) . . . . ?
Zn4 N42 C426 C425 -170.8(13) . . . . ?
C424 C425 C426 N42 -10(3) . . . . ?
C421 N43 C431 C432 -59(2) . . . . ?
C411 N43 C431 C432 178.1(16) . . . . ?
Zn4 N43 C431 C432 61(2) . . . . ?
N43 C431 C432 C433 -170.3(16) . . . . ?
C431 C432 C433 C434 175.6(17) . . . . ?
C432 C433 C434 C435 -175.3(15) . . . . ?
C433 C434 C435 C436 178.8(16) . . . . ?
C434 C435 C436 C437 -176.1(15) . . . . ?
C435 C436 C437 C438 -175.5(16) . . . . ?
C436 C437 C438 C439 -172.1(16) . . . . ?
C437 C438 C439 C440 -179.4(16) . . . . ?
C438 C439 C440 C441 -160.2(16) . . . . ?
Zn4 O41 C441 O42 -4.6(19) 2_666 . . . ?
Zn4 O41 C441 C440 -177.9(14) 2_666 . . . ?
C439 C440 C441 O41 -14(2) . . . . ?
C439 C440 C441 O42 172.8(16) . . . . ?


# start Validation Reply Form
_vrf_CHEMW03_nl_kr2              
;
RESPONSE: The structure contains regions of disordered perchlorate/solvent 
which could not be adequately modelled and were accounted for using 
SQUEEZE/PLATON. In addiiton, some O-bound hydrogen atoms could not be 
located and have been omitted from the model.
;
_vrf_THETM01_nl_kr2              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The best crystal was weakly diffracting due to its small size 
and significant anion/solvent disorder. Accordingly there is no 
reliable high angle data beyond theta = 22.5 degrees. 
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol/water'
####################################################################### 
# 
# 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_9_Zn-C11

_database_code_depnum_ccdc_archive 'CCDC 1037295'
_audit_update_record             
;
2015-02-22 deposited with the CCDC.
2015-03-09 downloaded from the CCDC.
;

_audit_block_code                30krzn
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C48 H72 N6 O6 Zn2 2+, C48 H68 N6 O4 Zn2 2+, 4(Cl O4 1-), H2 O'
_chemical_formula_sum            'C96 H142 Cl4 N12 O27 Zn4'
_chemical_formula_weight         2299.50

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   Cc

loop_
_symmetry_equiv_pos_as_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'

_cell_length_a                   36.788(7)
_cell_length_b                   8.6690(17)
_cell_length_c                   33.481(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.29(3)
_cell_angle_gamma                90.00
_cell_volume                     10433(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    22129
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4824
_exptl_absorpt_coefficient_mu    1.091
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_crystal_preparation       
;
Crystals were grown by slow diffusion of a methanolic solution of the 
carboxylic acid ligand into an aqueous Zn(II) perchlorate solution 
at room temperature.
;

_diffrn_crystal_treatment        
; 
Crystal was attached to a CryoLoop supported in a copper mounting pin, 
then quenched in a cold nitrogen gas at 100 K.
;

_exptl_special_details           
; 
Low data completion ratio is due to the limitations of the instrument available
at the Australian Synchrotron operating under rotation data collection with a
fixed detector and affects some high angle data.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71080
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'Synchrotron ID'
_diffrn_radiation_monochromator  Si<111>
_diffrn_measurement_device_type  '3-ID1 Australian Synchrotron'
_diffrn_measurement_method       Rotation
_diffrn_detector_area_resol_mean 'ADSC Q315'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            81232
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_sigmaI/netI    0.0562
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.17
_diffrn_reflns_theta_max         25.03
_reflns_number_total             17724
_reflns_number_gt                17224
_reflns_threshold_expression     >2sigma(I)
_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.972

_computing_data_collection       'BLU-ICE (McPhillips, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2008)'
_computing_publication_material  'enCIFer (CCDC, 2014)'

_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.

One perchlorate anion is rotationally disordered and was modelled over 
two orientations, refining to equal occupancies. Restraints (SADI and EADP) 
were applied to the disordered perchlorate to ensure similar bond lengths, 
angles and displacement parameters. 
The hydrogen atoms of the aqua ligand were located from the difference 
Fourier map and their coordinates were refined with O-H (0.84 Å) 
and H...H (1.33 Å) restraints, and Uiso(H) = 1.5Ueq(O). The hydrogen atoms 
of the lattice water molecule could not be located and were omitted from the 
the model.

DFIX 0.84 0.001 O13 H131 O13 H132
DFIX 1.33 0.02 H131 H132
DFIX 0.84 0.001 O23 H231 O23 H232
DFIX 1.33 0.02 H231 H232
SADI O51 O52 O51 O53 O51 O54 O52 O53 O53 O54 O52 O54
SADI O51' O52' O51' O53' O51' O54' O52' O53' O53' O54' O52' O54'
SADI CL1 O51 CL1 O52 CL1 O53 CL1 O54
SADI CL1' O51' CL1' O52' CL1' O53' CL1' O54'
EADP O51 O52 O53 O54
EADP O51' O52' O53' O54'
EADP CL1 CL1'
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0682P)²+21.9822P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(4)
_refine_ls_number_reflns         17724
_refine_ls_number_parameters     1304
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_ref         0.1164
_refine_ls_wR_factor_gt          0.1155
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.994
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.084

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.059059(14) -0.21841(6) 0.335357(16) 0.02701(12) Uani 1 1 d . . .
Zn2 Zn 0.507513(13) 0.09354(5) 0.459738(14) 0.02116(11) Uani 1 1 d . . .
Zn3 Zn 0.219341(13) 0.49522(5) 0.125712(15) 0.02157(11) Uani 1 1 d . . .
Zn4 Zn 0.340458(13) 0.46420(5) 0.666124(14) 0.01984(10) Uani 1 1 d U . .
Cl1 Cl -0.0088(3) 0.4973(14) 0.1604(4) 0.0377(6) Uani 0.50 1 d PD A 1
Cl1' Cl -0.0071(3) 0.5100(14) 0.1602(4) 0.0377(6) Uani 0.50 1 d PD B 2
Cl2 Cl 0.07134(3) 0.07795(15) 0.14619(4) 0.0376(3) Uani 1 1 d . . .
Cl3 Cl 0.15191(3) 0.41207(15) 0.49856(4) 0.0354(3) Uani 1 1 d . . .
Cl4 Cl 0.41610(3) 0.40266(13) 0.29080(3) 0.0267(2) Uani 1 1 d . . .
O22 O 0.45428(8) -0.0109(4) 0.43605(9) 0.0259(7) Uani 1 1 d . . .
O21 O 0.49266(8) 0.0266(4) 0.39520(10) 0.0262(6) Uani 1 1 d . . .
O13 O 0.00610(8) -0.3226(4) 0.33035(11) 0.0335(7) Uani 1 1 d D . .
H131 H -0.0129(8) -0.277(6) 0.3172(16) 0.050 Uiso 1 1 d D . .
H132 H -0.0016(13) -0.379(6) 0.3471(14) 0.050 Uiso 1 1 d D . .
O12 O 0.11365(10) -0.1126(4) 0.35941(11) 0.0371(8) Uani 1 1 d . . .
O11 O 0.07578(8) -0.1679(4) 0.39977(10) 0.0289(7) Uani 1 1 d . . .
O23 O 0.56132(8) 0.1861(4) 0.46418(10) 0.0283(7) Uani 1 1 d D . .
H231 H 0.5629(13) 0.232(6) 0.4425(10) 0.043 Uiso 1 1 d D . .
H232 H 0.5815(8) 0.139(6) 0.4724(15) 0.043 Uiso 1 1 d D . .
O42 O 0.31734(8) 0.3537(3) 0.61416(8) 0.0228(6) Uani 1 1 d . . .
O31 O 0.26580(9) 0.4987(4) 0.60090(9) 0.0257(7) Uani 1 1 d . . .
O32 O 0.24241(8) 0.3826(3) 0.17758(8) 0.0221(6) Uani 1 1 d . . .
O41 O 0.29321(8) 0.5276(3) 0.18964(9) 0.0240(6) Uani 1 1 d . . .
O51 O -0.0236(4) 0.5945(15) 0.1882(4) 0.0752(17) Uani 0.50 1 d PD A 1
O51' O -0.0179(4) 0.5686(19) 0.1957(4) 0.089(2) Uani 0.50 1 d PD B 2
O52 O -0.0380(3) 0.4138(13) 0.1334(3) 0.0752(17) Uani 0.50 1 d PD A 1
O52' O -0.0252(3) 0.3681(15) 0.1492(4) 0.089(2) Uani 0.50 1 d PD B 2
O53 O 0.0163(3) 0.3964(11) 0.1836(3) 0.0752(17) Uani 0.50 1 d PD A 1
O53' O 0.0307(3) 0.5156(15) 0.1617(4) 0.089(2) Uani 0.50 1 d PD B 2
O54 O 0.0087(3) 0.5916(11) 0.1350(3) 0.0752(17) Uani 0.50 1 d PD A 1
O54' O -0.0236(3) 0.6142(14) 0.1272(3) 0.089(2) Uani 0.50 1 d PD B 2
O61 O 0.09647(17) 0.1613(7) 0.17636(16) 0.0829(19) Uani 1 1 d . . .
O62 O 0.03642(15) 0.0618(8) 0.15604(18) 0.0809(17) Uani 1 1 d . . .
O63 O 0.08527(15) -0.0745(6) 0.1450(2) 0.098(2) Uani 1 1 d . . .
O64 O 0.06718(15) 0.1526(6) 0.10827(14) 0.0678(14) Uani 1 1 d . . .
O71 O 0.17391(10) 0.3711(5) 0.53771(13) 0.0468(9) Uani 1 1 d . . .
O72 O 0.11617(9) 0.4684(5) 0.50345(11) 0.0402(9) Uani 1 1 d . . .
O73 O 0.16961(14) 0.5279(7) 0.4813(2) 0.093(2) Uani 1 1 d . . .
O74 O 0.14705(17) 0.2758(7) 0.47463(15) 0.0860(18) Uani 1 1 d . . .
O81 O 0.41115(10) 0.3078(5) 0.32471(11) 0.0400(8) Uani 1 1 d . . .
O82 O 0.38520(9) 0.3851(4) 0.25670(10) 0.0338(7) Uani 1 1 d . . .
O83 O 0.44895(9) 0.3505(6) 0.27783(11) 0.0484(10) Uani 1 1 d . . .
O84 O 0.42022(16) 0.5591(5) 0.30254(14) 0.0654(14) Uani 1 1 d . . .
O91 O -0.01982(11) 0.8977(6) 0.09651(14) 0.0594(12) Uani 1 1 d . . .
N11 N 0.03354(11) -0.0196(5) 0.31007(14) 0.0332(9) Uani 1 1 d . . .
N12 N 0.08261(11) -0.4399(5) 0.34031(13) 0.0317(9) Uani 1 1 d . . .
N13 N 0.06439(10) -0.2545(5) 0.27265(12) 0.0289(8) Uani 1 1 d . . .
N21 N 0.48462(9) 0.3186(4) 0.45094(11) 0.0229(7) Uani 1 1 d . . .
N22 N 0.53313(10) -0.1014(4) 0.49081(13) 0.0288(8) Uani 1 1 d . . .
N23 N 0.50196(10) 0.1490(4) 0.52149(10) 0.0237(7) Uani 1 1 d . . .
N31 N 0.19724(10) 0.3105(4) 0.08986(10) 0.0242(7) Uani 1 1 d . . .
N32 N 0.21560(10) 0.7289(4) 0.14013(10) 0.0212(7) Uani 1 1 d . . .
N33 N 0.16039(10) 0.5095(4) 0.13119(11) 0.0224(8) Uani 1 1 d . . .
N41 N 0.34538(10) 0.6944(4) 0.65200(10) 0.0203(7) Uani 1 1 d . . .
N42 N 0.36082(11) 0.2812(4) 0.70275(10) 0.0246(8) Uani 1 1 d . . .
N43 N 0.39986(10) 0.4727(4) 0.66044(10) 0.0202(7) Uani 1 1 d . . .
C111 C 0.03419(13) -0.1610(6) 0.24791(16) 0.0356(11) Uani 1 1 d . . .
H11A H 0.0110 -0.2225 0.2422 0.043 Uiso 1 1 calc R . .
H11B H 0.0407 -0.1360 0.2214 0.043 Uiso 1 1 calc R . .
C112 C 0.02746(12) -0.0143(6) 0.26875(17) 0.0355(12) Uani 1 1 d . . .
C113 C 0.01373(13) 0.1176(7) 0.2478(2) 0.0439(13) Uani 1 1 d . . .
H113 H 0.0104 0.1211 0.2189 0.053 Uiso 1 1 calc R . .
C114 C 0.00483(14) 0.2443(7) 0.2687(2) 0.0535(17) Uani 1 1 d . . .
H114 H -0.0047 0.3351 0.2543 0.064 Uiso 1 1 calc R . .
C115 C 0.00999(15) 0.2376(6) 0.3105(3) 0.0566(19) Uani 1 1 d . . .
H115 H 0.0038 0.3232 0.3255 0.068 Uiso 1 1 calc R . .
C116 C 0.02437(14) 0.1041(6) 0.3306(2) 0.0450(14) Uani 1 1 d . . .
H116 H 0.0279 0.0992 0.3596 0.054 Uiso 1 1 calc R . .
C121 C 0.05864(13) -0.4232(5) 0.26798(15) 0.0301(10) Uani 1 1 d . . .
H12A H 0.0663 -0.4582 0.2429 0.036 Uiso 1 1 calc R . .
H12B H 0.0319 -0.4469 0.2650 0.036 Uiso 1 1 calc R . .
C122 C 0.08055(12) -0.5084(5) 0.30399(16) 0.0284(10) Uani 1 1 d . . .
C123 C 0.09738(12) -0.6516(6) 0.30066(16) 0.0334(11) Uani 1 1 d . . .
H123 H 0.0962 -0.6980 0.2747 0.040 Uiso 1 1 calc R . .
C124 C 0.11584(14) -0.7240(6) 0.33645(19) 0.0403(12) Uani 1 1 d . . .
H124 H 0.1270 -0.8222 0.3351 0.048 Uiso 1 1 calc R . .
C125 C 0.11796(15) -0.6548(6) 0.37305(17) 0.0404(12) Uani 1 1 d . . .
H125 H 0.1307 -0.7026 0.3976 0.049 Uiso 1 1 calc R . .
C126 C 0.10090(16) -0.5110(6) 0.37385(17) 0.0386(12) Uani 1 1 d . . .
H126 H 0.1024 -0.4618 0.3995 0.046 Uiso 1 1 calc R . .
C131 C 0.10134(12) -0.2181(5) 0.26293(14) 0.0281(10) Uani 1 1 d . . .
H13A H 0.1015 -0.2578 0.2353 0.034 Uiso 1 1 calc R . .
H13B H 0.1209 -0.2738 0.2825 0.034 Uiso 1 1 calc R . .
C132 C 0.11108(13) -0.0499(6) 0.26435(14) 0.0276(9) Uani 1 1 d . . .
H13C H 0.1090 -0.0066 0.2911 0.033 Uiso 1 1 calc R . .
H13D H 0.0933 0.0056 0.2428 0.033 Uiso 1 1 calc R . .
C133 C 0.15084(12) -0.0258(6) 0.25802(14) 0.0258(9) Uani 1 1 d . . .
H13E H 0.1548 -0.0947 0.2357 0.031 Uiso 1 1 calc R . .
H13F H 0.1532 0.0818 0.2490 0.031 Uiso 1 1 calc R . .
C134 C 0.18142(12) -0.0558(5) 0.29552(13) 0.0251(9) Uani 1 1 d . . .
H13G H 0.1770 -0.1570 0.3073 0.030 Uiso 1 1 calc R . .
H13H H 0.1803 0.0243 0.3163 0.030 Uiso 1 1 calc R . .
C135 C 0.22058(12) -0.0552(5) 0.28583(13) 0.0247(9) Uani 1 1 d . . .
H13I H 0.2220 -0.1391 0.2661 0.030 Uiso 1 1 calc R . .
H13J H 0.2242 0.0437 0.2724 0.030 Uiso 1 1 calc R . .
C136 C 0.25186(13) -0.0754(6) 0.32258(14) 0.0279(9) Uani 1 1 d . . .
H13K H 0.2473 -0.1700 0.3374 0.034 Uiso 1 1 calc R . .
H13L H 0.2519 0.0132 0.3413 0.034 Uiso 1 1 calc R . .
C137 C 0.29002(12) -0.0873(5) 0.31180(14) 0.0254(9) Uani 1 1 d . . .
H13M H 0.2932 0.0005 0.2939 0.030 Uiso 1 1 calc R . .
H13N H 0.2910 -0.1834 0.2961 0.030 Uiso 1 1 calc R . .
C138 C 0.32236(13) -0.0871(5) 0.34926(14) 0.0284(10) Uani 1 1 d . . .
H13O H 0.3202 0.0050 0.3661 0.034 Uiso 1 1 calc R . .
H13P H 0.3203 -0.1795 0.3660 0.034 Uiso 1 1 calc R . .
C139 C 0.36041(12) -0.0866(5) 0.33823(14) 0.0266(9) Uani 1 1 d . . .
H13Q H 0.3633 -0.1825 0.3231 0.032 Uiso 1 1 calc R . .
H13R H 0.3618 0.0016 0.3199 0.032 Uiso 1 1 calc R . .
C140 C 0.39217(11) -0.0753(5) 0.37541(13) 0.0242(9) Uani 1 1 d . . .
H14A H 0.3879 0.0149 0.3920 0.029 Uiso 1 1 calc R . .
H14B H 0.3922 -0.1687 0.3924 0.029 Uiso 1 1 calc R . .
C141 C 0.42989(12) -0.0591(5) 0.36457(14) 0.0271(9) Uani 1 1 d . . .
H14C H 0.4367 -0.1585 0.3535 0.033 Uiso 1 1 calc R . .
H14D H 0.4283 0.0195 0.3428 0.033 Uiso 1 1 calc R . .
C142 C 0.46021(12) -0.0132(5) 0.40066(13) 0.0236(9) Uani 1 1 d . . .
C211 C 0.50798(13) 0.3180(5) 0.52401(14) 0.0272(9) Uani 1 1 d . . .
H21A H 0.5347 0.3409 0.5265 0.033 Uiso 1 1 calc R . .
H21B H 0.5003 0.3590 0.5486 0.033 Uiso 1 1 calc R . .
C212 C 0.48554(11) 0.3951(5) 0.48613(12) 0.0195(8) Uani 1 1 d . . .
C213 C 0.46869(11) 0.5371(5) 0.48725(13) 0.0227(9) Uani 1 1 d . . .
H213 H 0.4694 0.5876 0.5126 0.027 Uiso 1 1 calc R . .
C214 C 0.45079(11) 0.6043(5) 0.45087(14) 0.0251(9) Uani 1 1 d . . .
H214 H 0.4396 0.7030 0.4509 0.030 Uiso 1 1 calc R . .
C215 C 0.44932(12) 0.5269(5) 0.41447(14) 0.0274(10) Uani 1 1 d . . .
H215 H 0.4371 0.5707 0.3892 0.033 Uiso 1 1 calc R . .
C216 C 0.46634(12) 0.3828(5) 0.41597(13) 0.0259(9) Uani 1 1 d . . .
H216 H 0.4649 0.3276 0.3912 0.031 Uiso 1 1 calc R . .
C221 C 0.53257(13) 0.0651(6) 0.54941(14) 0.0309(10) Uani 1 1 d . . .
H22A H 0.5257 0.0492 0.5762 0.037 Uiso 1 1 calc R . .
H22B H 0.5555 0.1283 0.5540 0.037 Uiso 1 1 calc R . .
C222 C 0.53991(12) -0.0888(5) 0.53178(15) 0.0278(10) Uani 1 1 d . . .
C223 C 0.55540(13) -0.2110(6) 0.55722(17) 0.0370(11) Uani 1 1 d . . .
H223 H 0.5587 -0.2029 0.5861 0.044 Uiso 1 1 calc R . .
C224 C 0.56567(13) -0.3425(6) 0.53968(19) 0.0422(13) Uani 1 1 d . . .
H224 H 0.5770 -0.4254 0.5563 0.051 Uiso 1 1 calc R . .
C225 C 0.55935(13) -0.3535(6) 0.4974(2) 0.0427(13) Uani 1 1 d . . .
H225 H 0.5662 -0.4441 0.4849 0.051 Uiso 1 1 calc R . .
C226 C 0.54301(12) -0.2315(5) 0.47394(17) 0.0321(10) Uani 1 1 d . . .
H226 H 0.5386 -0.2394 0.4450 0.038 Uiso 1 1 calc R . .
C231 C 0.46505(12) 0.1142(5) 0.52997(13) 0.0244(9) Uani 1 1 d . . .
H23A H 0.4459 0.1652 0.5089 0.029 Uiso 1 1 calc R . .
H23B H 0.4637 0.1602 0.5567 0.029 Uiso 1 1 calc R . .
C232 C 0.45546(13) -0.0562(5) 0.53093(14) 0.0269(9) Uani 1 1 d . . .
H23C H 0.4732 -0.1075 0.5534 0.032 Uiso 1 1 calc R . .
H23D H 0.4577 -0.1051 0.5048 0.032 Uiso 1 1 calc R . .
C233 C 0.41591(14) -0.0772(6) 0.53735(14) 0.0315(10) Uani 1 1 d . . .
H23E H 0.4139 -0.1813 0.5488 0.038 Uiso 1 1 calc R . .
H23F H 0.4116 -0.0011 0.5579 0.038 Uiso 1 1 calc R . .
C234 C 0.38535(13) -0.0591(5) 0.49908(14) 0.0294(10) Uani 1 1 d . . .
H23G H 0.3880 0.0425 0.4865 0.035 Uiso 1 1 calc R . .
H23H H 0.3884 -0.1397 0.4791 0.035 Uiso 1 1 calc R . .
C235 C 0.34658(14) -0.0714(6) 0.50775(15) 0.0300(10) Uani 1 1 d . . .
H23I H 0.3452 -0.1664 0.5238 0.036 Uiso 1 1 calc R . .
H23J H 0.3425 0.0175 0.5248 0.036 Uiso 1 1 calc R . .
C236 C 0.31569(14) -0.0752(6) 0.46990(16) 0.0340(11) Uani 1 1 d . . .
H23K H 0.3203 -0.1612 0.4522 0.041 Uiso 1 1 calc R . .
H23L H 0.3162 0.0221 0.4545 0.041 Uiso 1 1 calc R . .
C237 C 0.27714(14) -0.0952(6) 0.47944(17) 0.0363(11) Uani 1 1 d . . .
H23M H 0.2764 -0.1948 0.4937 0.044 Uiso 1 1 calc R . .
H23N H 0.2732 -0.0121 0.4983 0.044 Uiso 1 1 calc R . .
C238 C 0.24604(14) -0.0917(7) 0.44260(19) 0.0418(13) Uani 1 1 d . . .
H23O H 0.2479 -0.1824 0.4252 0.050 Uiso 1 1 calc R . .
H23P H 0.2481 0.0023 0.4265 0.050 Uiso 1 1 calc R . .
C239 C 0.20826(15) -0.0931(7) 0.45474(17) 0.0397(12) Uani 1 1 d . . .
H23Q H 0.2069 -0.1842 0.4722 0.048 Uiso 1 1 calc R . .
H23R H 0.2060 0.0003 0.4711 0.048 Uiso 1 1 calc R . .
C240 C 0.17652(15) -0.0977(8) 0.41871(18) 0.0464(14) Uani 1 1 d . . .
H24A H 0.1786 -0.1913 0.4024 0.056 Uiso 1 1 calc R . .
H24B H 0.1779 -0.0068 0.4012 0.056 Uiso 1 1 calc R . .
C241 C 0.13852(14) -0.0984(7) 0.43136(18) 0.0418(13) Uani 1 1 d . . .
H24C H 0.1383 -0.1804 0.4519 0.050 Uiso 1 1 calc R . .
H24D H 0.1346 0.0019 0.4440 0.050 Uiso 1 1 calc R . .
C242 C 0.10793(13) -0.1258(6) 0.39494(16) 0.0321(10) Uani 1 1 d . . .
C311 C 0.13805(13) 0.4137(5) 0.09803(14) 0.0288(10) Uani 1 1 d . . .
H31A H 0.1279 0.4804 0.0743 0.035 Uiso 1 1 calc R . .
H31B H 0.1168 0.3681 0.1077 0.035 Uiso 1 1 calc R . .
C312 C 0.16038(13) 0.2875(5) 0.08483(12) 0.0255(9) Uani 1 1 d . . .
C313 C 0.14364(14) 0.1550(6) 0.06560(15) 0.0349(11) Uani 1 1 d . . .
H313 H 0.1176 0.1405 0.0621 0.042 Uiso 1 1 calc R . .
C314 C 0.16502(16) 0.0453(6) 0.05178(15) 0.0365(11) Uani 1 1 d . . .
H314 H 0.1540 -0.0461 0.0389 0.044 Uiso 1 1 calc R . .
C315 C 0.20270(16) 0.0704(6) 0.05693(14) 0.0361(12) Uani 1 1 d . . .
H315 H 0.2180 -0.0043 0.0478 0.043 Uiso 1 1 calc R . .
C316 C 0.21817(14) 0.2047(6) 0.07537(14) 0.0328(10) Uani 1 1 d . . .
H316 H 0.2440 0.2230 0.0779 0.039 Uiso 1 1 calc R . .
C321 C 0.14906(12) 0.6753(5) 0.12683(13) 0.0264(9) Uani 1 1 d . . .
H32A H 0.1295 0.6950 0.1425 0.032 Uiso 1 1 calc R . .
H32B H 0.1385 0.6984 0.0977 0.032 Uiso 1 1 calc R . .
C322 C 0.18204(12) 0.7801(5) 0.14234(12) 0.0231(9) Uani 1 1 d . . .
C323 C 0.17679(13) 0.9250(5) 0.15716(13) 0.0272(9) Uani 1 1 d . . .
H323 H 0.1526 0.9602 0.1583 0.033 Uiso 1 1 calc R . .
C324 C 0.20803(14) 1.0194(5) 0.17058(14) 0.0287(10) Uani 1 1 d . . .
H324 H 0.2052 1.1193 0.1811 0.034 Uiso 1 1 calc R . .
C325 C 0.24250(14) 0.9661(5) 0.16830(14) 0.0278(10) Uani 1 1 d . . .
H325 H 0.2640 1.0282 0.1771 0.033 Uiso 1 1 calc R . .
C326 C 0.24536(12) 0.8185(5) 0.15270(13) 0.0235(8) Uani 1 1 d . . .
H326 H 0.2692 0.7805 0.1510 0.028 Uiso 1 1 calc R . .
C331 C 0.15588(13) 0.4438(6) 0.17089(13) 0.0283(9) Uani 1 1 d . . .
H33A H 0.1652 0.3363 0.1728 0.034 Uiso 1 1 calc R . .
H33B H 0.1290 0.4398 0.1709 0.034 Uiso 1 1 calc R . .
C332 C 0.17566(12) 0.5312(5) 0.20884(13) 0.0238(9) Uani 1 1 d . . .
H33C H 0.1607 0.6221 0.2133 0.029 Uiso 1 1 calc R . .
H33D H 0.2002 0.5680 0.2051 0.029 Uiso 1 1 calc R . .
C333 C 0.18084(13) 0.4237(6) 0.24587(13) 0.0279(10) Uani 1 1 d . . .
H33E H 0.1567 0.3744 0.2465 0.033 Uiso 1 1 calc R . .
H33F H 0.1986 0.3411 0.2427 0.033 Uiso 1 1 calc R . .
C334 C 0.19508(13) 0.5055(5) 0.28613(14) 0.0266(9) Uani 1 1 d . . .
H33G H 0.1750 0.5715 0.2924 0.032 Uiso 1 1 calc R . .
H33H H 0.2161 0.5734 0.2834 0.032 Uiso 1 1 calc R . .
C335 C 0.20803(12) 0.3943(5) 0.32148(13) 0.0258(9) Uani 1 1 d . . .
H33I H 0.2296 0.3350 0.3164 0.031 Uiso 1 1 calc R . .
H33J H 0.1878 0.3200 0.3225 0.031 Uiso 1 1 calc R . .
C336 C 0.21905(14) 0.4759(6) 0.36273(14) 0.0299(10) Uani 1 1 d . . .
H33K H 0.2394 0.5497 0.3617 0.036 Uiso 1 1 calc R . .
H33L H 0.1975 0.5357 0.3676 0.036 Uiso 1 1 calc R . .
C337 C 0.23180(13) 0.3657(6) 0.39830(13) 0.0296(10) Uani 1 1 d . . .
H33M H 0.2113 0.2935 0.3998 0.035 Uiso 1 1 calc R . .
H33N H 0.2530 0.3042 0.3932 0.035 Uiso 1 1 calc R . .
C338 C 0.24351(13) 0.4484(6) 0.43893(14) 0.0283(9) Uani 1 1 d . . .
H33O H 0.2228 0.5152 0.4432 0.034 Uiso 1 1 calc R . .
H33P H 0.2650 0.5158 0.4379 0.034 Uiso 1 1 calc R . .
C339 C 0.25408(13) 0.3388(6) 0.47515(13) 0.0304(10) Uani 1 1 d . . .
H33Q H 0.2328 0.2698 0.4758 0.036 Uiso 1 1 calc R . .
H33R H 0.2752 0.2736 0.4712 0.036 Uiso 1 1 calc R . .
C340 C 0.26497(12) 0.4216(6) 0.51592(14) 0.0273(10) Uani 1 1 d . . .
H34A H 0.2445 0.4915 0.5192 0.033 Uiso 1 1 calc R . .
H34B H 0.2873 0.4854 0.5161 0.033 Uiso 1 1 calc R . .
C341 C 0.27318(14) 0.3082(5) 0.55216(13) 0.0303(10) Uani 1 1 d . . .
H34C H 0.2504 0.2489 0.5532 0.036 Uiso 1 1 calc R . .
H34D H 0.2926 0.2344 0.5482 0.036 Uiso 1 1 calc R . .
C342 C 0.28610(12) 0.3931(5) 0.59201(13) 0.0242(9) Uani 1 1 d . . .
C411 C 0.41157(11) 0.6349(5) 0.66552(12) 0.0233(8) Uani 1 1 d . . .
H41A H 0.4316 0.6539 0.6505 0.028 Uiso 1 1 calc R . .
H41B H 0.4217 0.6562 0.6948 0.028 Uiso 1 1 calc R . .
C412 C 0.37939(11) 0.7424(5) 0.64974(11) 0.0208(8) Uani 1 1 d . . .
C413 C 0.38502(13) 0.8880(5) 0.63399(13) 0.0268(9) Uani 1 1 d . . .
H413 H 0.4093 0.9212 0.6324 0.032 Uiso 1 1 calc R . .
C414 C 0.35454(14) 0.9825(5) 0.62080(14) 0.0265(10) Uani 1 1 d . . .
H414 H 0.3578 1.0823 0.6104 0.032 Uiso 1 1 calc R . .
C415 C 0.31959(13) 0.9323(5) 0.62276(14) 0.0279(10) Uani 1 1 d . . .
H415 H 0.2984 0.9956 0.6135 0.033 Uiso 1 1 calc R . .
C416 C 0.31603(12) 0.7879(5) 0.63852(13) 0.0251(9) Uani 1 1 d . . .
H416 H 0.2919 0.7526 0.6400 0.030 Uiso 1 1 calc R . .
C421 C 0.42084(12) 0.3724(5) 0.69351(12) 0.0251(9) Uani 1 1 d . . .
H42A H 0.4311 0.4365 0.7178 0.030 Uiso 1 1 calc R . .
H42B H 0.4420 0.3244 0.6842 0.030 Uiso 1 1 calc R . .
C422 C 0.39689(12) 0.2483(5) 0.70540(12) 0.0227(8) Uani 1 1 d . . .
C423 C 0.41213(14) 0.1070(6) 0.72147(13) 0.0313(10) Uani 1 1 d . . .
H423 H 0.4376 0.0836 0.7227 0.038 Uiso 1 1 calc R . .
C424 C 0.38925(15) 0.0033(6) 0.73536(15) 0.0338(11) Uani 1 1 d . . .
H424 H 0.3989 -0.0932 0.7462 0.041 Uiso 1 1 calc R . .
C425 C 0.35248(15) 0.0392(6) 0.73348(14) 0.0315(10) Uani 1 1 d . . .
H425 H 0.3365 -0.0305 0.7434 0.038 Uiso 1 1 calc R . .
C426 C 0.33944(12) 0.1801(5) 0.71677(12) 0.0252(9) Uani 1 1 d . . .
H426 H 0.3141 0.2055 0.7153 0.030 Uiso 1 1 calc R . .
C431 C 0.40431(12) 0.4078(5) 0.62027(13) 0.0230(9) Uani 1 1 d . . .
H43A H 0.3939 0.3021 0.6175 0.028 Uiso 1 1 calc R . .
H43B H 0.4312 0.3995 0.6206 0.028 Uiso 1 1 calc R . .
C432 C 0.38614(13) 0.4992(5) 0.58324(13) 0.0232(9) Uani 1 1 d . . .
H43C H 0.3996 0.5976 0.5824 0.028 Uiso 1 1 calc R . .
H43D H 0.3601 0.5236 0.5846 0.028 Uiso 1 1 calc R . .
C433 C 0.38672(13) 0.4044(5) 0.54441(12) 0.0251(9) Uani 1 1 d . . .
H43E H 0.4126 0.3719 0.5448 0.030 Uiso 1 1 calc R . .
H43F H 0.3716 0.3101 0.5446 0.030 Uiso 1 1 calc R . .
C434 C 0.37176(12) 0.4945(5) 0.50535(13) 0.0225(9) Uani 1 1 d . . .
H43G H 0.3891 0.5799 0.5032 0.027 Uiso 1 1 calc R . .
H43H H 0.3474 0.5403 0.5069 0.027 Uiso 1 1 calc R . .
C435 C 0.36690(13) 0.3930(5) 0.46683(13) 0.0253(9) Uani 1 1 d . . .
H43I H 0.3914 0.3494 0.4651 0.030 Uiso 1 1 calc R . .
H43J H 0.3502 0.3059 0.4695 0.030 Uiso 1 1 calc R . .
C436 C 0.35099(12) 0.4795(5) 0.42741(12) 0.0223(9) Uani 1 1 d . . .
H43K H 0.3689 0.5602 0.4233 0.027 Uiso 1 1 calc R . .
H43L H 0.3277 0.5315 0.4301 0.027 Uiso 1 1 calc R . .
C437 C 0.34287(12) 0.3743(5) 0.38986(12) 0.0248(9) Uani 1 1 d . . .
H43M H 0.3662 0.3223 0.3872 0.030 Uiso 1 1 calc R . .
H43N H 0.3250 0.2936 0.3940 0.030 Uiso 1 1 calc R . .
C438 C 0.32705(12) 0.4600(5) 0.35060(13) 0.0246(9) Uani 1 1 d . . .
H43O H 0.3460 0.5331 0.3449 0.029 Uiso 1 1 calc R . .
H43P H 0.3052 0.5208 0.3543 0.029 Uiso 1 1 calc R . .
C439 C 0.31538(11) 0.3530(5) 0.31418(12) 0.0232(9) Uani 1 1 d . . .
H43Q H 0.2965 0.2798 0.3199 0.028 Uiso 1 1 calc R . .
H43R H 0.3372 0.2922 0.3105 0.028 Uiso 1 1 calc R . .
C440 C 0.29947(12) 0.4388(5) 0.27473(13) 0.0240(9) Uani 1 1 d . . .
H44A H 0.3182 0.5139 0.2694 0.029 Uiso 1 1 calc R . .
H44B H 0.2773 0.4976 0.2782 0.029 Uiso 1 1 calc R . .
C441 C 0.28853(13) 0.3320(5) 0.23767(13) 0.0257(9) Uani 1 1 d . . .
H44C H 0.3106 0.2720 0.2343 0.031 Uiso 1 1 calc R . .
H44D H 0.2694 0.2583 0.2426 0.031 Uiso 1 1 calc R . .
C442 C 0.27366(11) 0.4205(5) 0.19930(12) 0.0203(8) Uani 1 1 d . . .


_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 N11 2.057(4) . ?
Zn1 N12 2.098(4) . ?
Zn1 O13 2.121(3) . ?
Zn1 O11 2.158(3) . ?
Zn1 N13 2.172(4) . ?
Zn1 O12 2.199(4) . ?
Zn1 C242 2.516(5) . ?
Zn2 N22 2.100(4) . ?
Zn2 O23 2.112(3) . ?
Zn2 N21 2.121(4) . ?
Zn2 O22 2.150(3) . ?
Zn2 N23 2.174(4) . ?
Zn2 O21 2.191(3) . ?
Zn2 C142 2.516(4) . ?
Zn3 O32 2.016(3) . ?
Zn3 O31 2.054(3) 2_564 ?
Zn3 N31 2.062(4) . ?
Zn3 N32 2.094(4) . ?
Zn3 N33 2.219(4) . ?
Zn4 O42 2.009(3) . ?
Zn4 N42 2.047(4) . ?
Zn4 O41 2.057(3) 2_565 ?
Zn4 N41 2.067(4) . ?
Zn4 N43 2.235(4) . ?
Cl1 O53 1.384(12) . ?
Cl1 O54 1.426(12) . ?
Cl1 O52 1.443(12) . ?
Cl1 O51 1.446(12) . ?
Cl1' O53' 1.382(13) . ?
Cl1' O52' 1.409(13) . ?
Cl1' O51' 1.425(12) . ?
Cl1' O54' 1.454(13) . ?
Cl2 O62 1.399(5) . ?
Cl2 O64 1.404(5) . ?
Cl2 O61 1.414(5) . ?
Cl2 O63 1.421(6) . ?
Cl3 O73 1.388(5) . ?
Cl3 O74 1.417(6) . ?
Cl3 O71 1.431(4) . ?
Cl3 O72 1.444(4) . ?
Cl4 O84 1.411(5) . ?
Cl4 O82 1.437(4) . ?
Cl4 O83 1.441(4) . ?
Cl4 O81 1.444(4) . ?
O22 C142 1.250(6) . ?
O21 C142 1.292(5) . ?
O13 H131 0.8400(11) . ?
O13 H132 0.8400(11) . ?
O12 C242 1.257(6) . ?
O11 C242 1.281(6) . ?
O23 H231 0.8399(11) . ?
O23 H232 0.8399(11) . ?
O42 C342 1.275(5) . ?
O31 C342 1.257(6) . ?
O31 Zn3 2.054(3) 2_565 ?
O32 C442 1.266(5) . ?
O41 C442 1.258(5) . ?
O41 Zn4 2.057(3) 2_564 ?
N11 C112 1.354(7) . ?
N11 C116 1.356(7) . ?
N12 C126 1.331(7) . ?
N12 C122 1.340(7) . ?
N13 C111 1.478(6) . ?
N13 C121 1.482(6) . ?
N13 C131 1.497(5) . ?
N21 C216 1.340(6) . ?
N21 C212 1.346(6) . ?
N22 C226 1.345(6) . ?
N22 C222 1.346(7) . ?
N23 C231 1.477(6) . ?
N23 C211 1.482(6) . ?
N23 C221 1.491(5) . ?
N31 C312 1.345(6) . ?
N31 C316 1.353(6) . ?
N32 C322 1.329(6) . ?
N32 C326 1.335(6) . ?
N33 C311 1.486(5) . ?
N33 C331 1.488(6) . ?
N33 C321 1.495(6) . ?
N41 C412 1.336(6) . ?
N41 C416 1.349(6) . ?
N42 C426 1.328(6) . ?
N42 C422 1.342(6) . ?
N43 C411 1.470(6) . ?
N43 C421 1.488(5) . ?
N43 C431 1.499(5) . ?
C111 C112 1.496(8) . ?
C111 H11A 0.9900 . ?
C111 H11B 0.9900 . ?
C112 C113 1.379(8) . ?
C113 C114 1.377(9) . ?
C113 H113 0.9500 . ?
C114 C115 1.375(11) . ?
C114 H114 0.9500 . ?
C115 C116 1.385(9) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C121 C122 1.495(7) . ?
C121 H12A 0.9900 . ?
C121 H12B 0.9900 . ?
C122 C123 1.402(7) . ?
C123 C124 1.394(8) . ?
C123 H123 0.9500 . ?
C124 C125 1.351(8) . ?
C124 H124 0.9500 . ?
C125 C126 1.399(8) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C131 C132 1.499(7) . ?
C131 H13A 0.9900 . ?
C131 H13B 0.9900 . ?
C132 C133 1.536(6) . ?
C132 H13C 0.9900 . ?
C132 H13D 0.9900 . ?
C133 C134 1.519(6) . ?
C133 H13E 0.9900 . ?
C133 H13F 0.9900 . ?
C134 C135 1.542(6) . ?
C134 H13G 0.9900 . ?
C134 H13H 0.9900 . ?
C135 C136 1.505(6) . ?
C135 H13I 0.9900 . ?
C135 H13J 0.9900 . ?
C136 C137 1.525(6) . ?
C136 H13K 0.9900 . ?
C136 H13L 0.9900 . ?
C137 C138 1.534(6) . ?
C137 H13M 0.9900 . ?
C137 H13N 0.9900 . ?
C138 C139 1.522(6) . ?
C138 H13O 0.9900 . ?
C138 H13P 0.9900 . ?
C139 C140 1.518(6) . ?
C139 H13Q 0.9900 . ?
C139 H13R 0.9900 . ?
C140 C141 1.513(6) . ?
C140 H14A 0.9900 . ?
C140 H14B 0.9900 . ?
C141 C142 1.513(6) . ?
C141 H14C 0.9900 . ?
C141 H14D 0.9900 . ?
C211 C212 1.513(6) . ?
C211 H21A 0.9900 . ?
C211 H21B 0.9900 . ?
C212 C213 1.382(6) . ?
C213 C214 1.384(6) . ?
C213 H213 0.9500 . ?
C214 C215 1.382(7) . ?
C214 H214 0.9500 . ?
C215 C216 1.394(7) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C221 C222 1.507(7) . ?
C221 H22A 0.9900 . ?
C221 H22B 0.9900 . ?
C222 C223 1.402(7) . ?
C223 C224 1.372(8) . ?
C223 H223 0.9500 . ?
C224 C225 1.387(9) . ?
C224 H224 0.9500 . ?
C225 C226 1.378(8) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
C231 C232 1.520(7) . ?
C231 H23A 0.9900 . ?
C231 H23B 0.9900 . ?
C232 C233 1.527(6) . ?
C232 H23C 0.9900 . ?
C232 H23D 0.9900 . ?
C233 C234 1.522(7) . ?
C233 H23E 0.9900 . ?
C233 H23F 0.9900 . ?
C234 C235 1.518(6) . ?
C234 H23G 0.9900 . ?
C234 H23H 0.9900 . ?
C235 C236 1.512(7) . ?
C235 H23I 0.9900 . ?
C235 H23J 0.9900 . ?
C236 C237 1.528(7) . ?
C236 H23K 0.9900 . ?
C236 H23L 0.9900 . ?
C237 C238 1.494(8) . ?
C237 H23M 0.9900 . ?
C237 H23N 0.9900 . ?
C238 C239 1.529(7) . ?
C238 H23O 0.9900 . ?
C238 H23P 0.9900 . ?
C239 C240 1.490(8) . ?
C239 H23Q 0.9900 . ?
C239 H23R 0.9900 . ?
C240 C241 1.544(7) . ?
C240 H24A 0.9900 . ?
C240 H24B 0.9900 . ?
C241 C242 1.492(7) . ?
C241 H24C 0.9900 . ?
C241 H24D 0.9900 . ?
C311 C312 1.490(7) . ?
C311 H31A 0.9900 . ?
C311 H31B 0.9900 . ?
C312 C313 1.395(7) . ?
C313 C314 1.376(8) . ?
C313 H313 0.9500 . ?
C314 C315 1.377(8) . ?
C314 H314 0.9500 . ?
C315 C316 1.382(7) . ?
C315 H315 0.9500 . ?
C316 H316 0.9500 . ?
C321 C322 1.516(6) . ?
C321 H32A 0.9900 . ?
C321 H32B 0.9900 . ?
C322 C323 1.379(7) . ?
C323 C324 1.404(7) . ?
C323 H323 0.9500 . ?
C324 C325 1.367(7) . ?
C324 H324 0.9500 . ?
C325 C326 1.395(6) . ?
C325 H325 0.9500 . ?
C326 H326 0.9500 . ?
C331 C332 1.525(6) . ?
C331 H33A 0.9900 . ?
C331 H33B 0.9900 . ?
C332 C333 1.530(6) . ?
C332 H33C 0.9900 . ?
C332 H33D 0.9900 . ?
C333 C334 1.514(7) . ?
C333 H33E 0.9900 . ?
C333 H33F 0.9900 . ?
C334 C335 1.522(6) . ?
C334 H33G 0.9900 . ?
C334 H33H 0.9900 . ?
C335 C336 1.528(6) . ?
C335 H33I 0.9900 . ?
C335 H33J 0.9900 . ?
C336 C337 1.521(6) . ?
C336 H33K 0.9900 . ?
C336 H33L 0.9900 . ?
C337 C338 1.517(7) . ?
C337 H33M 0.9900 . ?
C337 H33N 0.9900 . ?
C338 C339 1.525(6) . ?
C338 H33O 0.9900 . ?
C338 H33P 0.9900 . ?
C339 C340 1.519(6) . ?
C339 H33Q 0.9900 . ?
C339 H33R 0.9900 . ?
C340 C341 1.540(6) . ?
C340 H34A 0.9900 . ?
C340 H34B 0.9900 . ?
C341 C342 1.509(6) . ?
C341 H34C 0.9900 . ?
C341 H34D 0.9900 . ?
C411 C412 1.511(6) . ?
C411 H41A 0.9900 . ?
C411 H41B 0.9900 . ?
C412 C413 1.401(6) . ?
C413 C414 1.383(7) . ?
C413 H413 0.9500 . ?
C414 C415 1.372(7) . ?
C414 H414 0.9500 . ?
C415 C416 1.375(7) . ?
C415 H415 0.9500 . ?
C416 H416 0.9500 . ?
C421 C422 1.497(6) . ?
C421 H42A 0.9900 . ?
C421 H42B 0.9900 . ?
C422 C423 1.405(6) . ?
C423 C424 1.379(7) . ?
C423 H423 0.9500 . ?
C424 C425 1.376(8) . ?
C424 H424 0.9500 . ?
C425 C426 1.386(7) . ?
C425 H425 0.9500 . ?
C426 H426 0.9500 . ?
C431 C432 1.503(6) . ?
C431 H43A 0.9900 . ?
C431 H43B 0.9900 . ?
C432 C433 1.542(6) . ?
C432 H43C 0.9900 . ?
C432 H43D 0.9900 . ?
C433 C434 1.522(6) . ?
C433 H43E 0.9900 . ?
C433 H43F 0.9900 . ?
C434 C435 1.540(6) . ?
C434 H43G 0.9900 . ?
C434 H43H 0.9900 . ?
C435 C436 1.522(6) . ?
C435 H43I 0.9900 . ?
C435 H43J 0.9900 . ?
C436 C437 1.530(5) . ?
C436 H43K 0.9900 . ?
C436 H43L 0.9900 . ?
C437 C438 1.514(6) . ?
C437 H43M 0.9900 . ?
C437 H43N 0.9900 . ?
C438 C439 1.520(6) . ?
C438 H43O 0.9900 . ?
C438 H43P 0.9900 . ?
C439 C440 1.520(6) . ?
C439 H43Q 0.9900 . ?
C439 H43R 0.9900 . ?
C440 C441 1.532(6) . ?
C440 H44A 0.9900 . ?
C440 H44B 0.9900 . ?
C441 C442 1.496(6) . ?
C441 H44C 0.9900 . ?
C441 H44D 0.9900 . ?

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
N11 Zn1 N12 160.70(18) . . ?
N11 Zn1 O13 89.61(15) . . ?
N12 Zn1 O13 88.49(15) . . ?
N11 Zn1 O11 104.44(16) . . ?
N12 Zn1 O11 94.69(15) . . ?
O13 Zn1 O11 103.11(13) . . ?
N11 Zn1 N13 81.37(17) . . ?
N12 Zn1 N13 79.86(16) . . ?
O13 Zn1 N13 97.63(14) . . ?
O11 Zn1 N13 158.43(13) . . ?
N11 Zn1 O12 95.88(15) . . ?
N12 Zn1 O12 91.33(15) . . ?
O13 Zn1 O12 163.41(13) . . ?
O11 Zn1 O12 60.36(12) . . ?
N13 Zn1 O12 98.67(13) . . ?
N11 Zn1 C242 104.21(17) . . ?
N12 Zn1 C242 90.92(16) . . ?
O13 Zn1 C242 133.45(15) . . ?
O11 Zn1 C242 30.59(14) . . ?
N13 Zn1 C242 128.02(14) . . ?
O12 Zn1 C242 29.96(14) . . ?
N22 Zn2 O23 87.47(13) . . ?
N22 Zn2 N21 158.82(15) . . ?
O23 Zn2 N21 89.93(13) . . ?
N22 Zn2 O22 96.95(13) . . ?
O23 Zn2 O22 162.28(12) . . ?
N21 Zn2 O22 91.88(13) . . ?
N22 Zn2 N23 80.21(15) . . ?
O23 Zn2 N23 97.21(13) . . ?
N21 Zn2 N23 79.27(14) . . ?
O22 Zn2 N23 100.44(13) . . ?
N22 Zn2 O21 105.46(14) . . ?
O23 Zn2 O21 101.73(12) . . ?
N21 Zn2 O21 95.65(13) . . ?
O22 Zn2 O21 60.55(12) . . ?
N23 Zn2 O21 160.40(12) . . ?
N22 Zn2 C142 104.81(15) . . ?
O23 Zn2 C142 132.54(14) . . ?
N21 Zn2 C142 92.38(14) . . ?
O22 Zn2 C142 29.77(13) . . ?
N23 Zn2 C142 129.76(14) . . ?
O21 Zn2 C142 30.90(13) . . ?
O32 Zn3 O31 97.28(12) . 2_564 ?
O32 Zn3 N31 99.60(14) . . ?
O31 Zn3 N31 92.48(14) 2_564 . ?
O32 Zn3 N32 107.85(13) . . ?
O31 Zn3 N32 99.77(13) 2_564 . ?
N31 Zn3 N32 148.06(14) . . ?
O32 Zn3 N33 101.27(13) . . ?
O31 Zn3 N33 160.79(12) 2_564 . ?
N31 Zn3 N33 79.63(14) . . ?
N32 Zn3 N33 79.27(14) . . ?
O42 Zn4 N42 100.52(14) . . ?
O42 Zn4 O41 96.41(12) . 2_565 ?
N42 Zn4 O41 91.64(14) . 2_565 ?
O42 Zn4 N41 107.68(13) . . ?
N42 Zn4 N41 147.81(15) . . ?
O41 Zn4 N41 100.17(13) 2_565 . ?
O42 Zn4 N43 100.55(12) . . ?
N42 Zn4 N43 80.61(14) . . ?
O41 Zn4 N43 162.37(12) 2_565 . ?
N41 Zn4 N43 79.28(14) . . ?
O53 Cl1 O54 111.5(9) . . ?
O53 Cl1 O52 110.7(9) . . ?
O54 Cl1 O52 106.6(9) . . ?
O53 Cl1 O51 107.7(9) . . ?
O54 Cl1 O51 109.2(9) . . ?
O52 Cl1 O51 111.2(9) . . ?
O53' Cl1' O52' 117.1(10) . . ?
O53' Cl1' O51' 114.5(9) . . ?
O52' Cl1' O51' 109.2(9) . . ?
O53' Cl1' O54' 105.0(9) . . ?
O52' Cl1' O54' 104.3(9) . . ?
O51' Cl1' O54' 105.4(9) . . ?
O62 Cl2 O64 109.3(4) . . ?
O62 Cl2 O61 112.1(4) . . ?
O64 Cl2 O61 109.8(3) . . ?
O62 Cl2 O63 105.6(4) . . ?
O64 Cl2 O63 111.9(4) . . ?
O61 Cl2 O63 108.1(4) . . ?
O73 Cl3 O74 112.5(4) . . ?
O73 Cl3 O71 109.7(3) . . ?
O74 Cl3 O71 106.9(3) . . ?
O73 Cl3 O72 108.8(3) . . ?
O74 Cl3 O72 109.7(3) . . ?
O71 Cl3 O72 109.3(2) . . ?
O84 Cl4 O82 110.0(3) . . ?
O84 Cl4 O83 109.8(3) . . ?
O82 Cl4 O83 107.4(2) . . ?
O84 Cl4 O81 110.6(3) . . ?
O82 Cl4 O81 110.7(2) . . ?
O83 Cl4 O81 108.2(2) . . ?
C142 O22 Zn2 91.6(3) . . ?
C142 O21 Zn2 88.6(2) . . ?
Zn1 O13 H131 119(4) . . ?
Zn1 O13 H132 129(4) . . ?
H131 O13 H132 105(2) . . ?
C242 O12 Zn1 89.1(3) . . ?
C242 O11 Zn1 90.4(3) . . ?
Zn2 O23 H231 111(4) . . ?
Zn2 O23 H232 126(4) . . ?
H231 O23 H232 107(2) . . ?
C342 O42 Zn4 122.6(3) . . ?
C342 O31 Zn3 134.6(3) . 2_565 ?
C442 O32 Zn3 122.2(3) . . ?
C442 O41 Zn4 134.4(3) . 2_564 ?
C112 N11 C116 119.2(5) . . ?
C112 N11 Zn1 114.2(3) . . ?
C116 N11 Zn1 126.5(4) . . ?
C126 N12 C122 118.8(4) . . ?
C126 N12 Zn1 128.0(4) . . ?
C122 N12 Zn1 113.0(3) . . ?
C111 N13 C121 114.1(4) . . ?
C111 N13 C131 111.8(4) . . ?
C121 N13 C131 107.5(3) . . ?
C111 N13 Zn1 104.5(3) . . ?
C121 N13 Zn1 101.8(3) . . ?
C131 N13 Zn1 116.9(3) . . ?
C216 N21 C212 118.4(4) . . ?
C216 N21 Zn2 127.8(3) . . ?
C212 N21 Zn2 113.3(3) . . ?
C226 N22 C222 119.2(4) . . ?
C226 N22 Zn2 126.8(4) . . ?
C222 N22 Zn2 113.9(3) . . ?
C231 N23 C211 108.9(3) . . ?
C231 N23 C221 112.5(3) . . ?
C211 N23 C221 111.3(3) . . ?
C231 N23 Zn2 114.5(3) . . ?
C211 N23 Zn2 103.3(3) . . ?
C221 N23 Zn2 106.1(3) . . ?
C312 N31 C316 119.4(4) . . ?
C312 N31 Zn3 116.7(3) . . ?
C316 N31 Zn3 123.5(3) . . ?
C322 N32 C326 119.8(4) . . ?
C322 N32 Zn3 116.3(3) . . ?
C326 N32 Zn3 123.1(3) . . ?
C311 N33 C331 107.7(3) . . ?
C311 N33 C321 111.5(3) . . ?
C331 N33 C321 111.9(4) . . ?
C311 N33 Zn3 107.6(3) . . ?
C331 N33 Zn3 110.4(3) . . ?
C321 N33 Zn3 107.6(3) . . ?
C412 N41 C416 119.1(4) . . ?
C412 N41 Zn4 116.3(3) . . ?
C416 N41 Zn4 123.6(3) . . ?
C426 N42 C422 119.2(4) . . ?
C426 N42 Zn4 123.7(3) . . ?
C422 N42 Zn4 115.8(3) . . ?
C411 N43 C421 112.3(3) . . ?
C411 N43 C431 112.2(3) . . ?
C421 N43 C431 108.1(3) . . ?
C411 N43 Zn4 106.8(2) . . ?
C421 N43 Zn4 106.2(3) . . ?
C431 N43 Zn4 111.1(3) . . ?
N13 C111 C112 112.6(4) . . ?
N13 C111 H11A 109.1 . . ?
C112 C111 H11A 109.1 . . ?
N13 C111 H11B 109.1 . . ?
C112 C111 H11B 109.1 . . ?
H11A C111 H11B 107.8 . . ?
N11 C112 C113 120.6(5) . . ?
N11 C112 C111 116.1(4) . . ?
C113 C112 C111 123.2(5) . . ?
C114 C113 C112 120.3(6) . . ?
C114 C113 H113 119.8 . . ?
C112 C113 H113 119.8 . . ?
C115 C114 C113 119.1(6) . . ?
C115 C114 H114 120.4 . . ?
C113 C114 H114 120.4 . . ?
C114 C115 C116 119.1(6) . . ?
C114 C115 H115 120.5 . . ?
C116 C115 H115 120.5 . . ?
N11 C116 C115 121.6(6) . . ?
N11 C116 H116 119.2 . . ?
C115 C116 H116 119.2 . . ?
N13 C121 C122 111.2(4) . . ?
N13 C121 H12A 109.4 . . ?
C122 C121 H12A 109.4 . . ?
N13 C121 H12B 109.4 . . ?
C122 C121 H12B 109.4 . . ?
H12A C121 H12B 108.0 . . ?
N12 C122 C123 121.6(5) . . ?
N12 C122 C121 115.4(4) . . ?
C123 C122 C121 123.0(4) . . ?
C124 C123 C122 118.2(5) . . ?
C124 C123 H123 120.9 . . ?
C122 C123 H123 120.9 . . ?
C125 C124 C123 120.2(5) . . ?
C125 C124 H124 119.9 . . ?
C123 C124 H124 119.9 . . ?
C124 C125 C126 118.3(5) . . ?
C124 C125 H125 120.9 . . ?
C126 C125 H125 120.9 . . ?
N12 C126 C125 123.0(5) . . ?
N12 C126 H126 118.5 . . ?
C125 C126 H126 118.5 . . ?
N13 C131 C132 114.8(4) . . ?
N13 C131 H13A 108.6 . . ?
C132 C131 H13A 108.6 . . ?
N13 C131 H13B 108.6 . . ?
C132 C131 H13B 108.6 . . ?
H13A C131 H13B 107.5 . . ?
C131 C132 C133 110.9(4) . . ?
C131 C132 H13C 109.5 . . ?
C133 C132 H13C 109.5 . . ?
C131 C132 H13D 109.5 . . ?
C133 C132 H13D 109.5 . . ?
H13C C132 H13D 108.1 . . ?
C134 C133 C132 115.0(4) . . ?
C134 C133 H13E 108.5 . . ?
C132 C133 H13E 108.5 . . ?
C134 C133 H13F 108.5 . . ?
C132 C133 H13F 108.5 . . ?
H13E C133 H13F 107.5 . . ?
C133 C134 C135 112.7(3) . . ?
C133 C134 H13G 109.1 . . ?
C135 C134 H13G 109.1 . . ?
C133 C134 H13H 109.1 . . ?
C135 C134 H13H 109.1 . . ?
H13G C134 H13H 107.8 . . ?
C136 C135 C134 114.4(4) . . ?
C136 C135 H13I 108.7 . . ?
C134 C135 H13I 108.7 . . ?
C136 C135 H13J 108.7 . . ?
C134 C135 H13J 108.7 . . ?
H13I C135 H13J 107.6 . . ?
C135 C136 C137 113.4(4) . . ?
C135 C136 H13K 108.9 . . ?
C137 C136 H13K 108.9 . . ?
C135 C136 H13L 108.9 . . ?
C137 C136 H13L 108.9 . . ?
H13K C136 H13L 107.7 . . ?
C136 C137 C138 113.5(4) . . ?
C136 C137 H13M 108.9 . . ?
C138 C137 H13M 108.9 . . ?
C136 C137 H13N 108.9 . . ?
C138 C137 H13N 108.9 . . ?
H13M C137 H13N 107.7 . . ?
C139 C138 C137 113.3(4) . . ?
C139 C138 H13O 108.9 . . ?
C137 C138 H13O 108.9 . . ?
C139 C138 H13P 108.9 . . ?
C137 C138 H13P 108.9 . . ?
H13O C138 H13P 107.7 . . ?
C140 C139 C138 112.8(4) . . ?
C140 C139 H13Q 109.0 . . ?
C138 C139 H13Q 109.0 . . ?
C140 C139 H13R 109.0 . . ?
C138 C139 H13R 109.0 . . ?
H13Q C139 H13R 107.8 . . ?
C141 C140 C139 113.2(4) . . ?
C141 C140 H14A 108.9 . . ?
C139 C140 H14A 108.9 . . ?
C141 C140 H14B 108.9 . . ?
C139 C140 H14B 108.9 . . ?
H14A C140 H14B 107.7 . . ?
C142 C141 C140 113.0(4) . . ?
C142 C141 H14C 109.0 . . ?
C140 C141 H14C 109.0 . . ?
C142 C141 H14D 109.0 . . ?
C140 C141 H14D 109.0 . . ?
H14C C141 H14D 107.8 . . ?
O22 C142 O21 118.9(4) . . ?
O22 C142 C141 120.9(4) . . ?
O21 C142 C141 120.2(4) . . ?
O22 C142 Zn2 58.7(2) . . ?
O21 C142 Zn2 60.5(2) . . ?
C141 C142 Zn2 173.5(3) . . ?
N23 C211 C212 109.9(3) . . ?
N23 C211 H21A 109.7 . . ?
C212 C211 H21A 109.7 . . ?
N23 C211 H21B 109.7 . . ?
C212 C211 H21B 109.7 . . ?
H21A C211 H21B 108.2 . . ?
N21 C212 C213 122.3(4) . . ?
N21 C212 C211 115.1(4) . . ?
C213 C212 C211 122.5(4) . . ?
C212 C213 C214 118.9(4) . . ?
C212 C213 H213 120.5 . . ?
C214 C213 H213 120.5 . . ?
C215 C214 C213 119.6(4) . . ?
C215 C214 H214 120.2 . . ?
C213 C214 H214 120.2 . . ?
C214 C215 C216 118.1(4) . . ?
C214 C215 H215 121.0 . . ?
C216 C215 H215 121.0 . . ?
N21 C216 C215 122.8(4) . . ?
N21 C216 H216 118.6 . . ?
C215 C216 H216 118.6 . . ?
N23 C221 C222 111.2(4) . . ?
N23 C221 H22A 109.4 . . ?
C222 C221 H22A 109.4 . . ?
N23 C221 H22B 109.4 . . ?
C222 C221 H22B 109.4 . . ?
H22A C221 H22B 108.0 . . ?
N22 C222 C223 121.4(5) . . ?
N22 C222 C221 117.5(4) . . ?
C223 C222 C221 121.0(5) . . ?
C224 C223 C222 118.8(5) . . ?
C224 C223 H223 120.6 . . ?
C222 C223 H223 120.6 . . ?
C223 C224 C225 119.5(5) . . ?
C223 C224 H224 120.3 . . ?
C225 C224 H224 120.3 . . ?
C226 C225 C224 119.2(5) . . ?
C226 C225 H225 120.4 . . ?
C224 C225 H225 120.4 . . ?
N22 C226 C225 121.9(5) . . ?
N22 C226 H226 119.1 . . ?
C225 C226 H226 119.1 . . ?
N23 C231 C232 115.4(4) . . ?
N23 C231 H23A 108.4 . . ?
C232 C231 H23A 108.4 . . ?
N23 C231 H23B 108.4 . . ?
C232 C231 H23B 108.4 . . ?
H23A C231 H23B 107.5 . . ?
C231 C232 C233 110.6(4) . . ?
C231 C232 H23C 109.5 . . ?
C233 C232 H23C 109.5 . . ?
C231 C232 H23D 109.5 . . ?
C233 C232 H23D 109.5 . . ?
H23C C232 H23D 108.1 . . ?
C234 C233 C232 115.1(4) . . ?
C234 C233 H23E 108.5 . . ?
C232 C233 H23E 108.5 . . ?
C234 C233 H23F 108.5 . . ?
C232 C233 H23F 108.5 . . ?
H23E C233 H23F 107.5 . . ?
C235 C234 C233 112.8(4) . . ?
C235 C234 H23G 109.0 . . ?
C233 C234 H23G 109.0 . . ?
C235 C234 H23H 109.0 . . ?
C233 C234 H23H 109.0 . . ?
H23G C234 H23H 107.8 . . ?
C236 C235 C234 114.2(4) . . ?
C236 C235 H23I 108.7 . . ?
C234 C235 H23I 108.7 . . ?
C236 C235 H23J 108.7 . . ?
C234 C235 H23J 108.7 . . ?
H23I C235 H23J 107.6 . . ?
C235 C236 C237 113.1(4) . . ?
C235 C236 H23K 109.0 . . ?
C237 C236 H23K 109.0 . . ?
C235 C236 H23L 109.0 . . ?
C237 C236 H23L 109.0 . . ?
H23K C236 H23L 107.8 . . ?
C238 C237 C236 114.0(4) . . ?
C238 C237 H23M 108.7 . . ?
C236 C237 H23M 108.7 . . ?
C238 C237 H23N 108.7 . . ?
C236 C237 H23N 108.7 . . ?
H23M C237 H23N 107.6 . . ?
C237 C238 C239 111.1(5) . . ?
C237 C238 H23O 109.4 . . ?
C239 C238 H23O 109.4 . . ?
C237 C238 H23P 109.4 . . ?
C239 C238 H23P 109.4 . . ?
H23O C238 H23P 108.0 . . ?
C240 C239 C238 112.6(5) . . ?
C240 C239 H23Q 109.1 . . ?
C238 C239 H23Q 109.1 . . ?
C240 C239 H23R 109.1 . . ?
C238 C239 H23R 109.1 . . ?
H23Q C239 H23R 107.8 . . ?
C239 C240 C241 112.1(5) . . ?
C239 C240 H24A 109.2 . . ?
C241 C240 H24A 109.2 . . ?
C239 C240 H24B 109.2 . . ?
C241 C240 H24B 109.2 . . ?
H24A C240 H24B 107.9 . . ?
C242 C241 C240 110.2(5) . . ?
C242 C241 H24C 109.6 . . ?
C240 C241 H24C 109.6 . . ?
C242 C241 H24D 109.6 . . ?
C240 C241 H24D 109.6 . . ?
H24C C241 H24D 108.1 . . ?
O12 C242 O11 119.4(5) . . ?
O12 C242 C241 120.7(4) . . ?
O11 C242 C241 119.9(4) . . ?
O12 C242 Zn1 60.9(3) . . ?
O11 C242 Zn1 59.1(2) . . ?
C241 C242 Zn1 170.5(4) . . ?
N33 C311 C312 112.3(4) . . ?
N33 C311 H31A 109.1 . . ?
C312 C311 H31A 109.1 . . ?
N33 C311 H31B 109.1 . . ?
C312 C311 H31B 109.1 . . ?
H31A C311 H31B 107.9 . . ?
N31 C312 C313 120.9(4) . . ?
N31 C312 C311 117.3(4) . . ?
C313 C312 C311 121.6(4) . . ?
C314 C313 C312 119.8(5) . . ?
C314 C313 H313 120.1 . . ?
C312 C313 H313 120.1 . . ?
C313 C314 C315 118.7(5) . . ?
C313 C314 H314 120.6 . . ?
C315 C314 H314 120.6 . . ?
C314 C315 C316 119.8(5) . . ?
C314 C315 H315 120.1 . . ?
C316 C315 H315 120.1 . . ?
N31 C316 C315 121.3(5) . . ?
N31 C316 H316 119.3 . . ?
C315 C316 H316 119.3 . . ?
N33 C321 C322 110.9(3) . . ?
N33 C321 H32A 109.5 . . ?
C322 C321 H32A 109.5 . . ?
N33 C321 H32B 109.5 . . ?
C322 C321 H32B 109.5 . . ?
H32A C321 H32B 108.0 . . ?
N32 C322 C323 121.8(4) . . ?
N32 C322 C321 117.8(4) . . ?
C323 C322 C321 120.4(4) . . ?
C322 C323 C324 118.5(4) . . ?
C322 C323 H323 120.7 . . ?
C324 C323 H323 120.7 . . ?
C325 C324 C323 119.4(4) . . ?
C325 C324 H324 120.3 . . ?
C323 C324 H324 120.3 . . ?
C324 C325 C326 118.4(4) . . ?
C324 C325 H325 120.8 . . ?
C326 C325 H325 120.8 . . ?
N32 C326 C325 122.0(4) . . ?
N32 C326 H326 119.0 . . ?
C325 C326 H326 119.0 . . ?
N33 C331 C332 115.5(4) . . ?
N33 C331 H33A 108.4 . . ?
C332 C331 H33A 108.4 . . ?
N33 C331 H33B 108.4 . . ?
C332 C331 H33B 108.4 . . ?
H33A C331 H33B 107.5 . . ?
C331 C332 C333 109.1(4) . . ?
C331 C332 H33C 109.9 . . ?
C333 C332 H33C 109.9 . . ?
C331 C332 H33D 109.9 . . ?
C333 C332 H33D 109.9 . . ?
H33C C332 H33D 108.3 . . ?
C334 C333 C332 113.3(4) . . ?
C334 C333 H33E 108.9 . . ?
C332 C333 H33E 108.9 . . ?
C334 C333 H33F 108.9 . . ?
C332 C333 H33F 108.9 . . ?
H33E C333 H33F 107.7 . . ?
C333 C334 C335 112.8(4) . . ?
C333 C334 H33G 109.0 . . ?
C335 C334 H33G 109.0 . . ?
C333 C334 H33H 109.0 . . ?
C335 C334 H33H 109.0 . . ?
H33G C334 H33H 107.8 . . ?
C334 C335 C336 112.8(4) . . ?
C334 C335 H33I 109.0 . . ?
C336 C335 H33I 109.0 . . ?
C334 C335 H33J 109.0 . . ?
C336 C335 H33J 109.0 . . ?
H33I C335 H33J 107.8 . . ?
C337 C336 C335 113.3(4) . . ?
C337 C336 H33K 108.9 . . ?
C335 C336 H33K 108.9 . . ?
C337 C336 H33L 108.9 . . ?
C335 C336 H33L 108.9 . . ?
H33K C336 H33L 107.7 . . ?
C338 C337 C336 112.8(4) . . ?
C338 C337 H33M 109.0 . . ?
C336 C337 H33M 109.0 . . ?
C338 C337 H33N 109.0 . . ?
C336 C337 H33N 109.0 . . ?
H33M C337 H33N 107.8 . . ?
C337 C338 C339 113.2(4) . . ?
C337 C338 H33O 108.9 . . ?
C339 C338 H33O 108.9 . . ?
C337 C338 H33P 108.9 . . ?
C339 C338 H33P 108.9 . . ?
H33O C338 H33P 107.7 . . ?
C340 C339 C338 113.2(4) . . ?
C340 C339 H33Q 108.9 . . ?
C338 C339 H33Q 108.9 . . ?
C340 C339 H33R 108.9 . . ?
C338 C339 H33R 108.9 . . ?
H33Q C339 H33R 107.8 . . ?
C339 C340 C341 112.1(4) . . ?
C339 C340 H34A 109.2 . . ?
C341 C340 H34A 109.2 . . ?
C339 C340 H34B 109.2 . . ?
C341 C340 H34B 109.2 . . ?
H34A C340 H34B 107.9 . . ?
C342 C341 C340 111.0(4) . . ?
C342 C341 H34C 109.4 . . ?
C340 C341 H34C 109.4 . . ?
C342 C341 H34D 109.4 . . ?
C340 C341 H34D 109.4 . . ?
H34C C341 H34D 108.0 . . ?
O31 C342 O42 124.4(4) . . ?
O31 C342 C341 118.3(4) . . ?
O42 C342 C341 117.3(4) . . ?
N43 C411 C412 111.2(3) . . ?
N43 C411 H41A 109.4 . . ?
C412 C411 H41A 109.4 . . ?
N43 C411 H41B 109.4 . . ?
C412 C411 H41B 109.4 . . ?
H41A C411 H41B 108.0 . . ?
N41 C412 C413 121.2(4) . . ?
N41 C412 C411 117.5(4) . . ?
C413 C412 C411 121.3(4) . . ?
C414 C413 C412 118.6(4) . . ?
C414 C413 H413 120.7 . . ?
C412 C413 H413 120.7 . . ?
C415 C414 C413 120.1(4) . . ?
C415 C414 H414 120.0 . . ?
C413 C414 H414 120.0 . . ?
C414 C415 C416 118.3(4) . . ?
C414 C415 H415 120.8 . . ?
C416 C415 H415 120.8 . . ?
N41 C416 C415 122.7(4) . . ?
N41 C416 H416 118.6 . . ?
C415 C416 H416 118.6 . . ?
N43 C421 C422 112.1(3) . . ?
N43 C421 H42A 109.2 . . ?
C422 C421 H42A 109.2 . . ?
N43 C421 H42B 109.2 . . ?
C422 C421 H42B 109.2 . . ?
H42A C421 H42B 107.9 . . ?
N42 C422 C423 121.3(4) . . ?
N42 C422 C421 117.3(4) . . ?
C423 C422 C421 121.2(4) . . ?
C424 C423 C422 118.4(5) . . ?
C424 C423 H423 120.8 . . ?
C422 C423 H423 120.8 . . ?
C425 C424 C423 120.1(5) . . ?
C425 C424 H424 119.9 . . ?
C423 C424 H424 119.9 . . ?
C424 C425 C426 118.0(4) . . ?
C424 C425 H425 121.0 . . ?
C426 C425 H425 121.0 . . ?
N42 C426 C425 123.0(4) . . ?
N42 C426 H426 118.5 . . ?
C425 C426 H426 118.5 . . ?
N43 C431 C432 115.3(3) . . ?
N43 C431 H43A 108.4 . . ?
C432 C431 H43A 108.4 . . ?
N43 C431 H43B 108.4 . . ?
C432 C431 H43B 108.4 . . ?
H43A C431 H43B 107.5 . . ?
C431 C432 C433 109.3(4) . . ?
C431 C432 H43C 109.8 . . ?
C433 C432 H43C 109.8 . . ?
C431 C432 H43D 109.8 . . ?
C433 C432 H43D 109.8 . . ?
H43C C432 H43D 108.3 . . ?
C434 C433 C432 112.5(4) . . ?
C434 C433 H43E 109.1 . . ?
C432 C433 H43E 109.1 . . ?
C434 C433 H43F 109.1 . . ?
C432 C433 H43F 109.1 . . ?
H43E C433 H43F 107.8 . . ?
C433 C434 C435 112.5(3) . . ?
C433 C434 H43G 109.1 . . ?
C435 C434 H43G 109.1 . . ?
C433 C434 H43H 109.1 . . ?
C435 C434 H43H 109.1 . . ?
H43G C434 H43H 107.8 . . ?
C436 C435 C434 113.5(4) . . ?
C436 C435 H43I 108.9 . . ?
C434 C435 H43I 108.9 . . ?
C436 C435 H43J 108.9 . . ?
C434 C435 H43J 108.9 . . ?
H43I C435 H43J 107.7 . . ?
C435 C436 C437 113.0(4) . . ?
C435 C436 H43K 109.0 . . ?
C437 C436 H43K 109.0 . . ?
C435 C436 H43L 109.0 . . ?
C437 C436 H43L 109.0 . . ?
H43K C436 H43L 107.8 . . ?
C438 C437 C436 113.1(4) . . ?
C438 C437 H43M 109.0 . . ?
C436 C437 H43M 109.0 . . ?
C438 C437 H43N 109.0 . . ?
C436 C437 H43N 109.0 . . ?
H43M C437 H43N 107.8 . . ?
C437 C438 C439 112.8(4) . . ?
C437 C438 H43O 109.0 . . ?
C439 C438 H43O 109.0 . . ?
C437 C438 H43P 109.0 . . ?
C439 C438 H43P 109.0 . . ?
H43O C438 H43P 107.8 . . ?
C438 C439 C440 112.9(4) . . ?
C438 C439 H43Q 109.0 . . ?
C440 C439 H43Q 109.0 . . ?
C438 C439 H43R 109.0 . . ?
C440 C439 H43R 109.0 . . ?
H43Q C439 H43R 107.8 . . ?
C439 C440 C441 113.2(4) . . ?
C439 C440 H44A 108.9 . . ?
C441 C440 H44A 108.9 . . ?
C439 C440 H44B 108.9 . . ?
C441 C440 H44B 108.9 . . ?
H44A C440 H44B 107.8 . . ?
C442 C441 C440 111.8(4) . . ?
C442 C441 H44C 109.3 . . ?
C440 C441 H44C 109.3 . . ?
C442 C441 H44D 109.3 . . ?
C440 C441 H44D 109.3 . . ?
H44C C441 H44D 107.9 . . ?
O41 C442 O32 122.9(4) . . ?
O41 C442 C441 118.3(4) . . ?
O32 C442 C441 118.8(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
O13 H131 O83 0.8400(11) 2.036(12) 2.862(5) 167(5) 3_445
O13 H132 O21 0.8400(11) 1.856(18) 2.669(5) 163(6) 3_445
O23 H231 O11 0.8399(11) 1.821(11) 2.650(4) 169(5) 3
O23 H232 O72 0.8399(11) 2.08(2) 2.869(5) 156(5) 3_545

# start Validation Reply Form
_vrf_PLAT306_30krzn              
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O91 Check 
RESPONSE: The hydrogens of the lattice water (O91) could not be clearly 
located from the difference Fourier map and have been omitted from the model.
;
_vrf_PLAT430_30krzn              
;
PROBLEM: Short Inter D...A Contact  O54'   ..  O91     ..       2.68 Ang.  
RESPONSE: This close contact is typical for O---H2O with a hydrogen 
bonding interaction.
;
# end Validation Reply Form

#===END 



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol/water'
