#------------------------------------------------------------------------------
#$Date: 2016-03-26 23:06:14 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180529 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/98/7219824.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7219824
loop_
_publ_author_name
'Rodpun, Kiattipoom'
'Blackman, Allan G.'
'Gardiner, Michael G.'
'Tan, Eng Wui'
'Meledandri, Carla J.'
'Lucas, Nigel T.'
_publ_section_title
;
 Alkyl linker effects on the coordination topology of ditopic
 di(2-pyridylmethyl)amine carboxylate ligands with ZnIIand CuII: polymers
 vs. macrocycles
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2974
_journal_paper_doi               10.1039/C5CE00375J
_journal_volume                  17
_journal_year                    2015
_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
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_code                nl_kr2
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-02-22 deposited with the CCDC.
2015-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                110.023(13)
_cell_angle_beta                 90.136(13)
_cell_angle_gamma                97.835(12)
_cell_formula_units_Z            2
_cell_length_a                   9.4210(17)
_cell_length_b                   22.221(5)
_cell_length_c                   29.851(7)
_cell_measurement_reflns_used    1717
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      16.8211
_cell_measurement_theta_min      2.5606
_cell_volume                     5809(2)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2011)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2008)'
_computing_publication_material  'enCIFer (CCDC, 2014)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      93(2)
_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.
;
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Kappa X8 ApexII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1377
_diffrn_reflns_av_sigmaI/netI    0.2733
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            35674
_diffrn_reflns_theta_full        22.56
_diffrn_reflns_theta_max         22.56
_diffrn_reflns_theta_min         0.73
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.987
_exptl_absorpt_correction_T_max  0.9077
_exptl_absorpt_correction_T_min  0.7177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2520
_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.
;
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol/water'
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.341
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1164
_refine_ls_number_reflns         15134
_refine_ls_number_restraints     1293
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.2524
_refine_ls_R_factor_gt           0.1558
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3696
_refine_ls_wR_factor_ref         0.4216
_reflns_number_gt                5358
_reflns_number_total             15134
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00375j2.cif
_cod_data_source_block           8_Zn-C10
_cod_depositor_comments
'Adding full bibliography for 7219817--7219825.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7219824
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
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'
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
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_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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_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_4
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) . .
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)
