#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/98/7219818.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_7219818
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
'C68 H88 N12 O12 Zn4 4+, 4(Cl O4 1-), 1.5(O H2)'
_chemical_formula_sum            'C68 H91 Cl4 N12 O29.5 Zn4'
_chemical_formula_weight         1951.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_code                nl_kr12
_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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.5644(3)
_cell_length_b                   34.1856(4)
_cell_length_c                   13.3561(2)
_cell_measurement_reflns_used    25645
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      75.7830
_cell_measurement_theta_min      3.557
_cell_volume                     8019.7(2)
_computing_cell_refinement       'CrysAlisPro (Agilent, V 1.171.37.33)'
_computing_data_collection       'CrysAlisPro (Agilent, V 1.171.37.33)'
_computing_data_reduction        'CrysAlisPro (Agilent, V 1.171.37.33)'
_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      100(1)
_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_detector_area_resol_mean 5.1725
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            55998
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         76.63
_diffrn_reflns_theta_min         3.31
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.359
_exptl_absorpt_correction_T_max  0.7749
_exptl_absorpt_correction_T_min  0.5831
_exptl_absorpt_correction_type   gaussian
_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_colour            colourless
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4028
_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.
;
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol/water'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.217
_refine_diff_density_min         -0.983
_refine_diff_density_rms         0.124
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1115
_refine_ls_number_reflns         14452
_refine_ls_number_restraints     882
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1020P)²+23.5133P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1652
_refine_ls_wR_factor_ref         0.1672
_reflns_number_gt                13939
_reflns_number_total             14452
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00375j2.cif
_cod_data_source_block           2_Zn-C4
_cod_depositor_comments
'Adding full bibliography for 7219817--7219825.cif.'
_cod_original_sg_symbol_H-M      Pna21
_cod_original_formula_sum        'C68 H91 Cl4 N12 O29.50 Zn4'
_cod_database_code               7219818
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'
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
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'
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
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_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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_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
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) . .
