#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/79/7007911.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_7007911
loop_
_publ_author_name
'Mikata, Yuji'
'Wakamatsu, Motoko'
'Yano, Shigenobu'
_publ_section_title
;
 Tetrakis(2-quinolinylmethyl)ethylenediamine (TQEN) as a new
 fluorescent sensor for zinc.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              545
_journal_page_last               550
_journal_paper_doi               10.1039/b411924j
_journal_year                    2005
_chemical_formula_sum            'C47 H43.5 Cl2 N8.5 O8 Zn'
_chemical_formula_weight         991.67
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2004-11-04
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 127.1400(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   36.5983(14)
_cell_length_b                   12.5859(2)
_cell_length_c                   24.8617(9)
_cell_measurement_temperature    173(2)
_cell_volume                     9129.0(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_sigmaI/netI    0.0176
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            44143
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_T_max  0.8131
_exptl_absorpt_correction_T_min  0.7618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4104
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     638
_refine_ls_number_reflns         10449
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[sigma²(Fo²)+(0.0740P)²+8.3070P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1238
_reflns_number_gt                9318
_reflns_number_total             10449
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b411924j.txt
_cod_data_source_block           tqenzn55
_cod_original_sg_symbol_H-M      'C2 /c'
_cod_original_formula_sum        'C47 H43.50 Cl2 N8.50 O8 Zn'
_cod_database_code               7007911
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.148051(6) 0.791449(15) 0.111334(9) 0.02566(8) Uani 1 1 d . . .
Cl1 Cl 0.025974(15) 0.45095(4) 0.14084(2) 0.03905(12) Uani 1 1 d . . .
Cl2 Cl 0.13198(4) 0.15146(8) 0.91057(5) 0.0445(2) Uani 0.75 1 d P A 3
Cl3 Cl 0.11351(9) 0.1309(3) 0.89542(14) 0.0363(6) Uani 0.25 1 d P A 3
O1 O 0.03933(7) 0.41536(16) 0.09977(9) 0.0593(4) Uani 1 1 d . . .
O2 O -0.01468(6) 0.39777(16) 0.12123(10) 0.0625(5) Uani 1 1 d . . .
O3 O 0.01670(9) 0.56186(17) 0.13269(17) 0.0954(9) Uani 1 1 d . . .
O4 O 0.06203(7) 0.4296(3) 0.20955(10) 0.0965(9) Uani 1 1 d . . .
O5 O 0.11091(9) 0.17876(14) 0.94364(11) 0.0697(6) Uani 1 1 d . A 3
O6 O 0.10143(8) 0.1872(2) 0.84237(10) 0.0751(6) Uani 1 1 d . A 3
O7 O 0.17465(12) 0.2073(3) 0.93852(16) 0.0828(10) Uani 0.75 1 d P A 3
O8 O 0.1423(2) 0.0414(3) 0.9172(3) 0.1131(18) Uani 0.75 1 d P A 3
O9 O 0.0943(3) 0.0343(4) 0.8705(3) 0.0429(14) Uani 0.25 1 d P A 3
O10 O 0.1634(3) 0.1116(14) 0.9460(5) 0.109(5) Uani 0.25 1 d P A 3
N1 N 0.11146(5) 0.85374(11) 0.01071(7) 0.0271(3) Uani 1 1 d . . .
N2 N 0.08066(5) 0.73145(12) 0.07215(7) 0.0278(3) Uani 1 1 d . . .
N3 N 0.20106(5) 0.85974(11) 0.10901(7) 0.0274(3) Uani 1 1 d . . .
N4 N 0.12707(5) 0.96554(11) 0.12352(7) 0.0274(3) Uani 1 1 d . . .
N5 N 0.15968(5) 0.72036(11) 0.19808(7) 0.0256(3) Uani 1 1 d . . .
N6 N 0.14976(5) 0.61809(12) 0.07557(7) 0.0298(3) Uani 1 1 d . . .
N7 N 0.00971(8) 0.0260(2) 0.59484(15) 0.0738(7) Uani 1 1 d . . .
N8 N 0.12781(10) 0.6166(3) 0.89229(15) 0.0786(8) Uani 1 1 d . . .
N9 N 0.0375(3) 0.8887(8) 0.8166(4) 0.126(3) Uani 0.50 1 d P . .
C1 C 0.06618(6) 0.80096(15) -0.03070(9) 0.0331(4) Uani 1 1 d . . .
H1 H 0.0692 0.7291 -0.0438 0.040 Uiso 1 1 calc R . .
H2 H 0.0447 0.8424 -0.0724 0.040 Uiso 1 1 calc R . .
C2 C 0.04759(6) 0.79281(15) 0.00980(9) 0.0330(4) Uani 1 1 d . . .
H3 H 0.0435 0.8647 0.0215 0.040 Uiso 1 1 calc R . .
H4 H 0.0175 0.7566 -0.0172 0.040 Uiso 1 1 calc R . .
C3 C 0.14070(6) 0.82606(15) -0.00934(9) 0.0315(4) Uani 1 1 d . . .
H5 H 0.1309 0.8666 -0.0502 0.038 Uiso 1 1 calc R . .
H6 H 0.1377 0.7494 -0.0201 0.038 Uiso 1 1 calc R . .
C4 C 0.18989(6) 0.85200(14) 0.04747(9) 0.0307(3) Uani 1 1 d . . .
C5 C 0.22223(7) 0.86310(18) 0.03450(11) 0.0411(4) Uani 1 1 d . . .
H7 H 0.2126 0.8612 -0.0105 0.049 Uiso 1 1 calc R . .
C6 C 0.26745(7) 0.87664(18) 0.08705(11) 0.0424(5) Uani 1 1 d . . .
H8 H 0.2898 0.8788 0.0792 0.051 Uiso 1 1 calc R . .
C7 C 0.32651(7) 0.90409(17) 0.21005(12) 0.0417(5) Uani 1 1 d . . .
H9 H 0.3503 0.9043 0.2050 0.050 Uiso 1 1 calc R . .
C8 C 0.33693(7) 0.91978(16) 0.27188(12) 0.0424(5) Uani 1 1 d . . .
H10 H 0.3680 0.9295 0.3099 0.051 Uiso 1 1 calc R . .
C9 C 0.30207(7) 0.92179(16) 0.28010(11) 0.0395(4) Uani 1 1 d . . .
H11 H 0.3097 0.9352 0.3234 0.047 Uiso 1 1 calc R . .
C10 C 0.25714(6) 0.90455(14) 0.22589(9) 0.0331(4) Uani 1 1 d . . .
H12 H 0.2338 0.9067 0.2317 0.040 Uiso 1 1 calc R . .
C11 C 0.24588(6) 0.88384(14) 0.16206(9) 0.0291(3) Uani 1 1 d . . .
C12 C 0.28057(6) 0.88738(15) 0.15296(10) 0.0350(4) Uani 1 1 d . . .
C13 C 0.10745(6) 0.97056(14) 0.01030(9) 0.0296(3) Uani 1 1 d . . .
H13 H 0.0786 0.9919 -0.0333 0.036 Uiso 1 1 calc R . .
H14 H 0.1331 1.0022 0.0124 0.036 Uiso 1 1 calc R . .
C14 C 0.10774(5) 1.01760(14) 0.06609(9) 0.0276(3) Uani 1 1 d . . .
C15 C 0.08859(6) 1.12091(15) 0.05412(10) 0.0352(4) Uani 1 1 d . . .
H15 H 0.0766 1.1565 0.0128 0.042 Uiso 1 1 calc R . .
C16 C 0.08760(6) 1.16837(16) 0.10234(11) 0.0384(4) Uani 1 1 d . . .
H16 H 0.0746 1.2371 0.0949 0.046 Uiso 1 1 calc R . .
C17 C 0.10327(8) 1.1566(2) 0.21369(12) 0.0478(5) Uani 1 1 d . . .
H17 H 0.0898 1.2244 0.2075 0.057 Uiso 1 1 calc R . .
C18 C 0.11993(9) 1.1000(2) 0.27099(13) 0.0545(6) Uani 1 1 d . . .
H18 H 0.1166 1.1267 0.3035 0.065 Uiso 1 1 calc R . .
C19 C 0.14197(9) 1.00269(19) 0.28199(11) 0.0480(5) Uani 1 1 d . . .
H19 H 0.1539 0.9645 0.3224 0.058 Uiso 1 1 calc R . .
C20 C 0.14667(7) 0.96143(16) 0.23544(10) 0.0374(4) Uani 1 1 d . . .
H20 H 0.1634 0.8975 0.2450 0.045 Uiso 1 1 calc R . .
C21 C 0.12681(6) 1.01376(14) 0.17345(9) 0.0304(3) Uani 1 1 d . . .
C22 C 0.10598(6) 1.11461(16) 0.16336(10) 0.0359(4) Uani 1 1 d . . .
C23 C 0.07763(6) 0.75255(15) 0.12730(9) 0.0304(3) Uani 1 1 d . . .
H21 H 0.0515 0.7130 0.1195 0.036 Uiso 1 1 calc R . .
H22 H 0.0724 0.8293 0.1288 0.036 Uiso 1 1 calc R . .
C24 C 0.12155(6) 0.71864(13) 0.19360(9) 0.0280(3) Uani 1 1 d . . .
C25 C 0.12158(7) 0.69497(16) 0.24875(10) 0.0352(4) Uani 1 1 d . . .
H23 H 0.0935 0.6908 0.2431 0.042 Uiso 1 1 calc R . .
C26 C 0.16226(7) 0.67788(17) 0.31068(10) 0.0381(4) Uani 1 1 d . . .
H24 H 0.1628 0.6662 0.3489 0.046 Uiso 1 1 calc R . .
C27 C 0.24696(7) 0.66042(17) 0.38000(10) 0.0410(4) Uani 1 1 d . . .
H25 H 0.2493 0.6507 0.4199 0.049 Uiso 1 1 calc R . .
C28 C 0.28547(7) 0.65777(16) 0.38326(10) 0.0420(5) Uani 1 1 d . . .
H26 H 0.3146 0.6483 0.4256 0.050 Uiso 1 1 calc R . .
C29 C 0.28243(7) 0.66890(16) 0.32445(10) 0.0382(4) Uani 1 1 d . . .
H27 H 0.3094 0.6644 0.3270 0.046 Uiso 1 1 calc R . .
C30 C 0.24076(6) 0.68623(15) 0.26330(9) 0.0317(4) Uani 1 1 d . . .
H28 H 0.2390 0.6925 0.2237 0.038 Uiso 1 1 calc R . .
C31 C 0.20075(6) 0.69481(13) 0.25886(9) 0.0271(3) Uani 1 1 d . . .
C32 C 0.20343(7) 0.67763(15) 0.31754(9) 0.0325(4) Uani 1 1 d . . .
C33 C 0.07639(6) 0.61605(14) 0.05848(10) 0.0335(4) Uani 1 1 d . . .
H29 H 0.0456 0.6023 0.0158 0.040 Uiso 1 1 calc R . .
H30 H 0.0780 0.5790 0.0950 0.040 Uiso 1 1 calc R . .
C34 C 0.11132(6) 0.56755(14) 0.05290(9) 0.0323(4) Uani 1 1 d . . .
C35 C 0.10068(8) 0.46423(16) 0.02429(11) 0.0452(5) Uani 1 1 d . . .
H31 H 0.0727 0.4309 0.0094 0.054 Uiso 1 1 calc R . .
C36 C 0.13076(10) 0.41364(17) 0.01844(12) 0.0514(6) Uani 1 1 d . . .
H32 H 0.1240 0.3446 -0.0009 0.062 Uiso 1 1 calc R . .
C37 C 0.20456(10) 0.4165(2) 0.03493(14) 0.0568(6) Uani 1 1 d . . .
H33 H 0.1984 0.3484 0.0146 0.068 Uiso 1 1 calc R . .
C38 C 0.24435(11) 0.4673(2) 0.05776(15) 0.0616(7) Uani 1 1 d . . .
H34 H 0.2655 0.4354 0.0525 0.074 Uiso 1 1 calc R . .
C39 C 0.25404(9) 0.5671(2) 0.08914(13) 0.0520(6) Uani 1 1 d . . .
H35 H 0.2820 0.6020 0.1054 0.062 Uiso 1 1 calc R . .
C40 C 0.22346(7) 0.61452(17) 0.09643(11) 0.0399(4) Uani 1 1 d . . .
H36 H 0.2309 0.6810 0.1189 0.048 Uiso 1 1 calc R . .
C41 C 0.18135(7) 0.56599(15) 0.07115(9) 0.0348(4) Uani 1 1 d . . .
C42 C 0.17218(8) 0.46406(16) 0.04118(11) 0.0432(5) Uani 1 1 d . . .
C43 C 0.01067(9) 0.0630(3) 0.63647(15) 0.0697(9) Uani 1 1 d . . .
C44 C 0.01109(18) 0.1160(6) 0.6885(3) 0.159(3) Uani 1 1 d . . .
H37 H -0.0013 0.1879 0.6735 0.238 Uiso 1 1 calc R . .
H38 H 0.0426 0.1201 0.7300 0.238 Uiso 1 1 calc R . .
H39 H -0.0077 0.0759 0.6974 0.238 Uiso 1 1 calc R . .
C45 C 0.10319(10) 0.5460(3) 0.86839(14) 0.0597(7) Uani 1 1 d . . .
C46 C 0.07228(12) 0.4570(3) 0.83838(17) 0.0720(8) Uani 1 1 d . . .
H40 H 0.0526 0.4639 0.7891 0.108 Uiso 1 1 calc R . .
H41 H 0.0533 0.4555 0.8539 0.108 Uiso 1 1 calc R . .
H42 H 0.0900 0.3909 0.8516 0.108 Uiso 1 1 calc R . .
C47 C 0.0156(3) 0.8244(7) 0.7794(3) 0.0763(18) Uani 0.50 1 d P . .
C48 C 0.0000 0.7419(9) 0.7500 0.189(5) Uani 1 2 d S . .
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'
Cl Cl 0.1484 0.1585 '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'
Zn Zn 0.2839 1.4301 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Zn1 N1 159.40(6) . . ?
N5 Zn1 N3 124.25(5) . . ?
N1 Zn1 N3 76.21(5) . . ?
N5 Zn1 N2 77.65(6) . . ?
N1 Zn1 N2 82.17(6) . . ?
N3 Zn1 N2 157.73(6) . . ?
N5 Zn1 N6 87.63(5) . . ?
N1 Zn1 N6 92.18(5) . . ?
N3 Zn1 N6 97.41(5) . . ?
N2 Zn1 N6 77.96(5) . . ?
N5 Zn1 N4 98.01(5) . . ?
N1 Zn1 N4 78.00(5) . . ?
N3 Zn1 N4 90.06(5) . . ?
N2 Zn1 N4 90.63(5) . . ?
N6 Zn1 N4 165.94(5) . . ?
O4 Cl1 O3 109.06(19) . . ?
O4 Cl1 O2 110.10(16) . . ?
O3 Cl1 O2 107.62(14) . . ?
O4 Cl1 O1 109.08(13) . . ?
O3 Cl1 O1 110.94(15) . . ?
O2 Cl1 O1 110.02(11) . . ?
Cl3 Cl2 O10 124.3(11) . . ?
Cl3 Cl2 O8 76.8(5) . . ?
O10 Cl2 O8 50.4(9) . . ?
Cl3 Cl2 O6 67.1(4) . . ?
O10 Cl2 O6 144.6(6) . . ?
O8 Cl2 O6 114.1(3) . . ?
Cl3 Cl2 O7 172.2(4) . . ?
O10 Cl2 O7 61.3(10) . . ?
O8 Cl2 O7 106.5(3) . . ?
O6 Cl2 O7 105.13(18) . . ?
Cl3 Cl2 O5 71.2(4) . . ?
O10 Cl2 O5 108.4(7) . . ?
O8 Cl2 O5 110.84(16) . . ?
O6 Cl2 O5 106.98(16) . . ?
O7 Cl2 O5 113.31(18) . . ?
Cl3 Cl2 O9 28.9(4) . . ?
O10 Cl2 O9 98.7(10) . . ?
O8 Cl2 O9 48.9(3) . . ?
O6 Cl2 O9 79.4(2) . . ?
O7 Cl2 O9 151.9(3) . . ?
O5 Cl2 O9 90.9(2) . . ?
Cl2 Cl3 O6 88.1(4) . . ?
Cl2 Cl3 O9 138.8(6) . . ?
O6 Cl3 O9 104.8(3) . . ?
Cl2 Cl3 O5 84.9(4) . . ?
O6 Cl3 O5 118.3(3) . . ?
O9 Cl3 O5 119.7(3) . . ?
Cl2 Cl3 O8 78.8(5) . . ?
O6 Cl3 O8 122.5(3) . . ?
O9 Cl3 O8 61.2(4) . . ?
O5 Cl3 O8 115.9(3) . . ?
Cl2 Cl3 O10 36.2(8) . . ?
O6 Cl3 O10 115.8(7) . . ?
O9 Cl3 O10 105.9(7) . . ?
O5 Cl3 O10 91.6(5) . . ?
O8 Cl3 O10 44.9(6) . . ?
Cl2 Cl3 O7 5.5(3) . . ?
O6 Cl3 O7 82.6(2) . . ?
O9 Cl3 O7 139.8(4) . . ?
O5 Cl3 O7 88.2(2) . . ?
O8 Cl3 O7 81.2(3) . . ?
O10 Cl3 O7 40.2(7) . . ?
Cl3 O5 Cl2 23.95(9) . . ?
Cl3 O6 Cl2 24.77(10) . . ?
O10 O7 Cl2 44.7(3) . . ?
O10 O7 Cl3 46.4(3) . . ?
Cl2 O7 Cl3 2.28(12) . . ?
O10 O8 O9 128.3(6) . . ?
O10 O8 Cl3 71.1(5) . . ?
O9 O8 Cl3 57.4(3) . . ?
O10 O8 Cl2 47.7(5) . . ?
O9 O8 Cl2 81.6(3) . . ?
Cl3 O8 Cl2 24.42(10) . . ?
Cl3 O9 O8 61.4(4) . . ?
Cl3 O9 Cl2 12.32(18) . . ?
O8 O9 Cl2 49.5(2) . . ?
Cl2 O10 O8 81.9(8) . . ?
Cl2 O10 O7 74.1(10) . . ?
O8 O10 O7 142.3(11) . . ?
Cl2 O10 Cl3 19.5(3) . . ?
O8 O10 Cl3 64.1(6) . . ?
O7 O10 Cl3 93.4(8) . . ?
C3 N1 C13 108.87(14) . . ?
C3 N1 C1 113.37(14) . . ?
C13 N1 C1 112.17(14) . . ?
C3 N1 Zn1 103.81(10) . . ?
C13 N1 Zn1 111.13(10) . . ?
C1 N1 Zn1 107.17(11) . . ?
C23 N2 C33 109.63(14) . . ?
C23 N2 C2 114.13(14) . . ?
C33 N2 C2 111.41(14) . . ?
C23 N2 Zn1 102.98(10) . . ?
C33 N2 Zn1 112.29(11) . . ?
C2 N2 Zn1 106.11(11) . . ?
C4 N3 C11 118.56(15) . . ?
C4 N3 Zn1 110.25(12) . . ?
C11 N3 Zn1 129.14(12) . . ?
C14 N4 C21 117.47(15) . . ?
C14 N4 Zn1 108.63(11) . . ?
C21 N4 Zn1 133.46(12) . . ?
C24 N5 C31 118.80(15) . . ?
C24 N5 Zn1 111.34(12) . . ?
C31 N5 Zn1 128.85(12) . . ?
C34 N6 C41 117.50(16) . . ?
C34 N6 Zn1 109.93(12) . . ?
C41 N6 Zn1 132.47(13) . . ?
N1 C1 C2 109.29(14) . . ?
N1 C1 H1 109.8 . . ?
C2 C1 H1 109.8 . . ?
N1 C1 H2 109.8 . . ?
C2 C1 H2 109.8 . . ?
H1 C1 H2 108.3 . . ?
N2 C2 C1 108.55(15) . . ?
N2 C2 H3 110.0 . . ?
C1 C2 H3 110.0 . . ?
N2 C2 H4 110.0 . . ?
C1 C2 H4 110.0 . . ?
H3 C2 H4 108.4 . . ?
N1 C3 C4 109.47(14) . . ?
N1 C3 H5 109.8 . . ?
C4 C3 H5 109.8 . . ?
N1 C3 H6 109.8 . . ?
C4 C3 H6 109.8 . . ?
H5 C3 H6 108.2 . . ?
N3 C4 C5 122.68(17) . . ?
N3 C4 C3 117.27(15) . . ?
C5 C4 C3 120.01(16) . . ?
C6 C5 C4 119.58(18) . . ?
C6 C5 H7 120.2 . . ?
C4 C5 H7 120.2 . . ?
C5 C6 C12 119.37(18) . . ?
C5 C6 H8 120.3 . . ?
C12 C6 H8 120.3 . . ?
C8 C7 C12 120.58(19) . . ?
C8 C7 H9 119.7 . . ?
C12 C7 H9 119.7 . . ?
C7 C8 C9 120.50(18) . . ?
C7 C8 H10 119.7 . . ?
C9 C8 H10 119.7 . . ?
C10 C9 C8 120.4(2) . . ?
C10 C9 H11 119.8 . . ?
C8 C9 H11 119.8 . . ?
C9 C10 C11 119.92(18) . . ?
C9 C10 H12 120.0 . . ?
C11 C10 H12 120.0 . . ?
N3 C11 C10 119.29(16) . . ?
N3 C11 C12 121.04(17) . . ?
C10 C11 C12 119.67(17) . . ?
C6 C12 C7 123.02(18) . . ?
C6 C12 C11 118.24(17) . . ?
C7 C12 C11 118.71(18) . . ?
N1 C13 C14 116.15(14) . . ?
N1 C13 H13 108.2 . . ?
C14 C13 H13 108.2 . . ?
N1 C13 H14 108.2 . . ?
C14 C13 H14 108.2 . . ?
H13 C13 H14 107.4 . . ?
N4 C14 C15 123.67(17) . . ?
N4 C14 C13 120.17(15) . . ?
C15 C14 C13 116.08(16) . . ?
C16 C15 C14 119.33(18) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C16 C22 119.32(18) . . ?
C15 C16 H16 120.3 . . ?
C22 C16 H16 120.3 . . ?
C18 C17 C22 120.2(2) . . ?
C18 C17 H17 119.9 . . ?
C22 C17 H17 119.9 . . ?
C17 C18 C19 120.2(2) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C20 C19 C18 121.2(2) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C19 C20 C21 120.1(2) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
N4 C21 C20 119.79(17) . . ?
N4 C21 C22 121.68(17) . . ?
C20 C21 C22 118.52(17) . . ?
C16 C22 C17 122.0(2) . . ?
C16 C22 C21 118.39(17) . . ?
C17 C22 C21 119.6(2) . . ?
N2 C23 C24 109.75(14) . . ?
N2 C23 H21 109.7 . . ?
C24 C23 H21 109.7 . . ?
N2 C23 H22 109.7 . . ?
C24 C23 H22 109.7 . . ?
H21 C23 H22 108.2 . . ?
N5 C24 C25 122.65(17) . . ?
N5 C24 C23 117.23(15) . . ?
C25 C24 C23 119.93(16) . . ?
C26 C25 C24 119.51(17) . . ?
C26 C25 H23 120.2 . . ?
C24 C25 H23 120.2 . . ?
C25 C26 C32 119.64(17) . . ?
C25 C26 H24 120.2 . . ?
C32 C26 H24 120.2 . . ?
C28 C27 C32 120.48(19) . . ?
C28 C27 H25 119.8 . . ?
C32 C27 H25 119.8 . . ?
C27 C28 C29 120.44(18) . . ?
C27 C28 H26 119.8 . . ?
C29 C28 H26 119.8 . . ?
C30 C29 C28 120.34(19) . . ?
C30 C29 H27 119.8 . . ?
C28 C29 H27 119.8 . . ?
C29 C30 C31 120.50(18) . . ?
C29 C30 H28 119.7 . . ?
C31 C30 H28 119.7 . . ?
N5 C31 C30 119.91(16) . . ?
N5 C31 C32 120.99(16) . . ?
C30 C31 C32 119.09(16) . . ?
C26 C32 C27 123.03(18) . . ?
C26 C32 C31 118.03(17) . . ?
C27 C32 C31 118.93(18) . . ?
N2 C33 C34 116.37(15) . . ?
N2 C33 H29 108.2 . . ?
C34 C33 H29 108.2 . . ?
N2 C33 H30 108.2 . . ?
C34 C33 H30 108.2 . . ?
H29 C33 H30 107.3 . . ?
N6 C34 C35 123.68(19) . . ?
N6 C34 C33 120.89(16) . . ?
C35 C34 C33 115.39(18) . . ?
C36 C35 C34 119.3(2) . . ?
C36 C35 H31 120.3 . . ?
C34 C35 H31 120.3 . . ?
C35 C36 C42 119.5(2) . . ?
C35 C36 H32 120.2 . . ?
C42 C36 H32 120.2 . . ?
C38 C37 C42 120.7(2) . . ?
C38 C37 H33 119.7 . . ?
C42 C37 H33 119.7 . . ?
C37 C38 C39 119.9(2) . . ?
C37 C38 H34 120.0 . . ?
C39 C38 H34 120.0 . . ?
C40 C39 C38 120.6(3) . . ?
C40 C39 H35 119.7 . . ?
C38 C39 H35 119.7 . . ?
C39 C40 C41 120.9(2) . . ?
C39 C40 H36 119.6 . . ?
C41 C40 H36 119.6 . . ?
N6 C41 C40 119.98(18) . . ?
N6 C41 C42 121.58(19) . . ?
C40 C41 C42 118.44(19) . . ?
C36 C42 C37 122.3(2) . . ?
C36 C42 C41 118.3(2) . . ?
C37 C42 C41 119.4(2) . . ?
N7 C43 C44 177.0(5) . . ?
C43 C44 H37 109.5 . . ?
C43 C44 H38 109.5 . . ?
H37 C44 H38 109.5 . . ?
C43 C44 H39 109.5 . . ?
H37 C44 H39 109.5 . . ?
H38 C44 H39 109.5 . . ?
N8 C45 C46 179.9(6) . . ?
C45 C46 H40 109.5 . . ?
C45 C46 H41 109.5 . . ?
H40 C46 H41 109.5 . . ?
C45 C46 H42 109.5 . . ?
H40 C46 H42 109.5 . . ?
H41 C46 H42 109.5 . . ?
N9 C47 C47 133.5(6) . 2_556 ?
N9 C47 C48 165.7(10) . . ?
C47 C47 C48 60.1(4) 2_556 . ?
C47 C48 C47 59.8(9) . 2_556 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N5 2.1271(14) . ?
Zn1 N1 2.1497(14) . ?
Zn1 N3 2.1543(14) . ?
Zn1 N2 2.1681(14) . ?
Zn1 N6 2.3711(15) . ?
Zn1 N4 2.4007(15) . ?
Cl1 O4 1.418(2) . ?
Cl1 O3 1.422(2) . ?
Cl1 O2 1.4225(17) . ?
Cl1 O1 1.4439(18) . ?
Cl2 Cl3 0.598(2) . ?
Cl2 O10 1.061(9) . ?
Cl2 O8 1.420(3) . ?
Cl2 O6 1.427(2) . ?
Cl2 O7 1.451(4) . ?
Cl2 O5 1.468(2) . ?
Cl2 O9 1.846(7) . ?
Cl3 O6 1.316(4) . ?
Cl3 O9 1.353(7) . ?
Cl3 O5 1.395(3) . ?
Cl3 O8 1.409(5) . ?
Cl3 O10 1.483(7) . ?
Cl3 O7 2.045(4) . ?
O7 O10 1.323(19) . ?
O8 O10 1.105(16) . ?
O8 O9 1.406(8) . ?
N1 C3 1.469(2) . ?
N1 C13 1.477(2) . ?
N1 C1 1.479(2) . ?
N2 C23 1.465(2) . ?
N2 C33 1.478(2) . ?
N2 C2 1.483(2) . ?
N3 C4 1.328(2) . ?
N3 C11 1.382(2) . ?
N4 C14 1.322(2) . ?
N4 C21 1.387(2) . ?
N5 C24 1.331(2) . ?
N5 C31 1.380(2) . ?
N6 C34 1.321(2) . ?
N6 C41 1.390(2) . ?
N7 C43 1.116(4) . ?
N8 C45 1.143(4) . ?
N9 C47 1.121(11) . ?
C1 C2 1.521(3) . ?
C1 H1 0.9900 . ?
C1 H2 0.9900 . ?
C2 H3 0.9900 . ?
C2 H4 0.9900 . ?
C3 C4 1.507(3) . ?
C3 H5 0.9900 . ?
C3 H6 0.9900 . ?
C4 C5 1.409(3) . ?
C5 C6 1.365(3) . ?
C5 H7 0.9500 . ?
C6 C12 1.408(3) . ?
C6 H8 0.9500 . ?
C7 C8 1.356(3) . ?
C7 C12 1.416(3) . ?
C7 H9 0.9500 . ?
C8 C9 1.409(3) . ?
C8 H10 0.9500 . ?
C9 C10 1.375(3) . ?
C9 H11 0.9500 . ?
C10 C11 1.402(3) . ?
C10 H12 0.9500 . ?
C11 C12 1.418(2) . ?
C13 C14 1.502(2) . ?
C13 H13 0.9900 . ?
C13 H14 0.9900 . ?
C14 C15 1.421(2) . ?
C15 C16 1.359(3) . ?
C15 H15 0.9500 . ?
C16 C22 1.407(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.364(4) . ?
C17 C22 1.416(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.400(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.371(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.409(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.423(3) . ?
C23 C24 1.511(2) . ?
C23 H21 0.9900 . ?
C23 H22 0.9900 . ?
C24 C25 1.402(3) . ?
C25 C26 1.366(3) . ?
C25 H23 0.9500 . ?
C26 C32 1.410(3) . ?
C26 H24 0.9500 . ?
C27 C28 1.362(3) . ?
C27 C32 1.417(3) . ?
C27 H25 0.9500 . ?
C28 C29 1.405(3) . ?
C28 H26 0.9500 . ?
C29 C30 1.373(3) . ?
C29 H27 0.9500 . ?
C30 C31 1.404(3) . ?
C30 H28 0.9500 . ?
C31 C32 1.419(2) . ?
C33 C34 1.497(3) . ?
C33 H29 0.9900 . ?
C33 H30 0.9900 . ?
C34 C35 1.419(3) . ?
C35 C36 1.354(3) . ?
C35 H31 0.9500 . ?
C36 C42 1.409(4) . ?
C36 H32 0.9500 . ?
C37 C38 1.362(4) . ?
C37 C42 1.418(3) . ?
C37 H33 0.9500 . ?
C38 C39 1.406(4) . ?
C38 H34 0.9500 . ?
C39 C40 1.374(3) . ?
C39 H35 0.9500 . ?
C40 C41 1.405(3) . ?
C40 H36 0.9500 . ?
C41 C42 1.418(3) . ?
C43 C44 1.449(6) . ?
C44 H37 0.9800 . ?
C44 H38 0.9800 . ?
C44 H39 0.9800 . ?
C45 C46 1.440(5) . ?
C46 H40 0.9800 . ?
C46 H41 0.9800 . ?
C46 H42 0.9800 . ?
C47 C47 1.195(14) 2_556 ?
C47 C48 1.198(11) . ?
C48 C47 1.198(11) 2_556 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O10 Cl2 Cl3 O6 -141.5(8) . . . . ?
O8 Cl2 Cl3 O6 -123.7(2) . . . . ?
O7 Cl2 Cl3 O6 -8(3) . . . . ?
O5 Cl2 Cl3 O6 118.6(2) . . . . ?
O9 Cl2 Cl3 O6 -110.6(7) . . . . ?
O10 Cl2 Cl3 O9 -30.9(12) . . . . ?
O8 Cl2 Cl3 O9 -13.1(7) . . . . ?
O6 Cl2 Cl3 O9 110.6(7) . . . . ?
O7 Cl2 Cl3 O9 103(3) . . . . ?
O5 Cl2 Cl3 O9 -130.8(8) . . . . ?
O10 Cl2 Cl3 O5 99.9(8) . . . . ?
O8 Cl2 Cl3 O5 117.8(2) . . . . ?
O6 Cl2 Cl3 O5 -118.6(2) . . . . ?
O7 Cl2 Cl3 O5 -126(3) . . . . ?
O9 Cl2 Cl3 O5 130.8(8) . . . . ?
O10 Cl2 Cl3 O8 -17.9(8) . . . . ?
O6 Cl2 Cl3 O8 123.7(2) . . . . ?
O7 Cl2 Cl3 O8 116(3) . . . . ?
O5 Cl2 Cl3 O8 -117.8(2) . . . . ?
O9 Cl2 Cl3 O8 13.1(7) . . . . ?
O8 Cl2 Cl3 O10 17.9(8) . . . . ?
O6 Cl2 Cl3 O10 141.5(8) . . . . ?
O7 Cl2 Cl3 O10 134(3) . . . . ?
O5 Cl2 Cl3 O10 -99.9(8) . . . . ?
O9 Cl2 Cl3 O10 30.9(12) . . . . ?
O10 Cl2 Cl3 O7 -134(3) . . . . ?
O8 Cl2 Cl3 O7 -116(3) . . . . ?
O6 Cl2 Cl3 O7 8(3) . . . . ?
O5 Cl2 Cl3 O7 126(3) . . . . ?
O9 Cl2 Cl3 O7 -103(3) . . . . ?
O6 Cl3 O5 Cl2 -85.1(4) . . . . ?
O9 Cl3 O5 Cl2 145.0(7) . . . . ?
O8 Cl3 O5 Cl2 74.8(5) . . . . ?
O10 Cl3 O5 Cl2 35.6(8) . . . . ?
O7 Cl3 O5 Cl2 -4.5(3) . . . . ?
O10 Cl2 O5 Cl3 -120.9(11) . . . . ?
O8 Cl2 O5 Cl3 -67.2(5) . . . . ?
O6 Cl2 O5 Cl3 57.8(4) . . . . ?
O7 Cl2 O5 Cl3 173.1(5) . . . . ?
O9 Cl2 O5 Cl3 -21.4(4) . . . . ?
O9 Cl3 O6 Cl2 -140.4(6) . . . . ?
O5 Cl3 O6 Cl2 83.1(4) . . . . ?
O8 Cl3 O6 Cl2 -75.4(5) . . . . ?
O10 Cl3 O6 Cl2 -24.1(7) . . . . ?
O7 Cl3 O6 Cl2 -0.7(3) . . . . ?
O10 Cl2 O6 Cl3 117.5(18) . . . . ?
O8 Cl2 O6 Cl3 62.6(5) . . . . ?
O7 Cl2 O6 Cl3 178.9(5) . . . . ?
O5 Cl2 O6 Cl3 -60.3(4) . . . . ?
O9 Cl2 O6 Cl3 27.4(4) . . . . ?
Cl3 Cl2 O7 O10 -137(3) . . . . ?
O8 Cl2 O7 O10 -23.1(7) . . . . ?
O6 Cl2 O7 O10 -144.5(7) . . . . ?
O5 Cl2 O7 O10 99.0(7) . . . . ?
O9 Cl2 O7 O10 -48.7(9) . . . . ?
O10 Cl2 O7 Cl3 137(3) . . . . ?
O8 Cl2 O7 Cl3 114(3) . . . . ?
O6 Cl2 O7 Cl3 -7(3) . . . . ?
O5 Cl2 O7 Cl3 -124(3) . . . . ?
O9 Cl2 O7 Cl3 88(3) . . . . ?
Cl2 Cl3 O7 O10 41(3) . . . . ?
O6 Cl3 O7 O10 -146.5(7) . . . . ?
O9 Cl3 O7 O10 -42.1(8) . . . . ?
O5 Cl3 O7 O10 94.7(7) . . . . ?
O8 Cl3 O7 O10 -21.9(7) . . . . ?
O6 Cl3 O7 Cl2 172(3) . . . . ?
O9 Cl3 O7 Cl2 -83(3) . . . . ?
O5 Cl3 O7 Cl2 53(3) . . . . ?
O8 Cl3 O7 Cl2 -63(3) . . . . ?
O10 Cl3 O7 Cl2 -41(3) . . . . ?
Cl2 Cl3 O8 O10 14.9(8) . . . . ?
O6 Cl3 O8 O10 95.3(9) . . . . ?
O9 Cl3 O8 O10 -174.9(9) . . . . ?
O5 Cl3 O8 O10 -63.7(8) . . . . ?
O7 Cl3 O8 O10 19.9(8) . . . . ?
Cl2 Cl3 O8 O9 -170.2(5) . . . . ?
O6 Cl3 O8 O9 -89.8(4) . . . . ?
O5 Cl3 O8 O9 111.2(4) . . . . ?
O10 Cl3 O8 O9 174.9(9) . . . . ?
O7 Cl3 O8 O9 -165.2(3) . . . . ?
O6 Cl3 O8 Cl2 80.4(4) . . . . ?
O9 Cl3 O8 Cl2 170.2(5) . . . . ?
O5 Cl3 O8 Cl2 -78.6(4) . . . . ?
O10 Cl3 O8 Cl2 -14.9(8) . . . . ?
O7 Cl3 O8 Cl2 5.0(3) . . . . ?
Cl3 Cl2 O8 O10 -160.8(10) . . . . ?
O6 Cl2 O8 O10 142.0(10) . . . . ?
O7 Cl2 O8 O10 26.5(10) . . . . ?
O5 Cl2 O8 O10 -97.1(10) . . . . ?
O9 Cl2 O8 O10 -169.1(10) . . . . ?
Cl3 Cl2 O8 O9 8.3(4) . . . . ?
O10 Cl2 O8 O9 169.1(10) . . . . ?
O6 Cl2 O8 O9 -48.8(3) . . . . ?
O7 Cl2 O8 O9 -164.4(3) . . . . ?
O5 Cl2 O8 O9 72.0(3) . . . . ?
O10 Cl2 O8 Cl3 160.8(10) . . . . ?
O6 Cl2 O8 Cl3 -57.2(4) . . . . ?
O7 Cl2 O8 Cl3 -172.7(4) . . . . ?
O5 Cl2 O8 Cl3 63.7(4) . . . . ?
O9 Cl2 O8 Cl3 -8.3(4) . . . . ?
Cl2 Cl3 O9 O8 14.6(7) . . . . ?
O6 Cl3 O9 O8 119.2(3) . . . . ?
O5 Cl3 O9 O8 -105.1(4) . . . . ?
O10 Cl3 O9 O8 -3.8(6) . . . . ?
O7 Cl3 O9 O8 23.0(5) . . . . ?
O6 Cl3 O9 Cl2 104.6(8) . . . . ?
O5 Cl3 O9 Cl2 -119.8(9) . . . . ?
O8 Cl3 O9 Cl2 -14.6(7) . . . . ?
O10 Cl3 O9 Cl2 -18.4(8) . . . . ?
O7 Cl3 O9 Cl2 8.4(4) . . . . ?
O10 O8 O9 Cl3 6.2(11) . . . . ?
Cl2 O8 O9 Cl3 -4.1(2) . . . . ?
O10 O8 O9 Cl2 10.3(10) . . . . ?
Cl3 O8 O9 Cl2 4.1(2) . . . . ?
O10 Cl2 O9 Cl3 154.6(10) . . . . ?
O8 Cl2 O9 Cl3 163.0(9) . . . . ?
O6 Cl2 O9 Cl3 -61.3(7) . . . . ?
O7 Cl2 O9 Cl3 -163.6(8) . . . . ?
O5 Cl2 O9 Cl3 45.8(7) . . . . ?
Cl3 Cl2 O9 O8 -163.0(9) . . . . ?
O10 Cl2 O9 O8 -8.5(7) . . . . ?
O6 Cl2 O9 O8 135.6(3) . . . . ?
O7 Cl2 O9 O8 33.3(6) . . . . ?
O5 Cl2 O9 O8 -117.3(3) . . . . ?
Cl3 Cl2 O10 O8 22.8(11) . . . . ?
O6 Cl2 O10 O8 -75.7(19) . . . . ?
O7 Cl2 O10 O8 -150.8(9) . . . . ?
O5 Cl2 O10 O8 102.2(6) . . . . ?
O9 Cl2 O10 O8 8.3(8) . . . . ?
Cl3 Cl2 O10 O7 173.6(5) . . . . ?
O8 Cl2 O10 O7 150.8(9) . . . . ?
O6 Cl2 O10 O7 75.1(15) . . . . ?
O5 Cl2 O10 O7 -107.0(5) . . . . ?
O9 Cl2 O10 O7 159.0(4) . . . . ?
O8 Cl2 O10 Cl3 -22.8(11) . . . . ?
O6 Cl2 O10 Cl3 -98.5(16) . . . . ?
O7 Cl2 O10 Cl3 -173.6(5) . . . . ?
O5 Cl2 O10 Cl3 79.4(7) . . . . ?
O9 Cl2 O10 Cl3 -14.5(6) . . . . ?
O9 O8 O10 Cl2 -13.8(13) . . . . ?
Cl3 O8 O10 Cl2 -8.3(4) . . . . ?
O9 O8 O10 O7 -64.0(18) . . . . ?
Cl3 O8 O10 O7 -58.5(12) . . . . ?
Cl2 O8 O10 O7 -50.3(11) . . . . ?
O9 O8 O10 Cl3 -5.5(10) . . . . ?
Cl2 O8 O10 Cl3 8.3(4) . . . . ?
Cl3 O7 O10 Cl2 -2.14(16) . . . . ?
Cl2 O7 O10 O8 52.3(11) . . . . ?
Cl3 O7 O10 O8 50.2(11) . . . . ?
Cl2 O7 O10 Cl3 2.14(16) . . . . ?
O6 Cl3 O10 Cl2 43.7(8) . . . . ?
O9 Cl3 O10 Cl2 159.4(8) . . . . ?
O5 Cl3 O10 Cl2 -79.0(7) . . . . ?
O8 Cl3 O10 Cl2 154.7(12) . . . . ?
O7 Cl3 O10 Cl2 6.2(5) . . . . ?
Cl2 Cl3 O10 O8 -154.7(12) . . . . ?
O6 Cl3 O10 O8 -111.0(8) . . . . ?
O9 Cl3 O10 O8 4.7(8) . . . . ?
O5 Cl3 O10 O8 126.3(6) . . . . ?
O7 Cl3 O10 O8 -148.5(10) . . . . ?
Cl2 Cl3 O10 O7 -6.2(5) . . . . ?
O6 Cl3 O10 O7 37.5(8) . . . . ?
O9 Cl3 O10 O7 153.2(5) . . . . ?
O5 Cl3 O10 O7 -85.2(6) . . . . ?
O8 Cl3 O10 O7 148.5(10) . . . . ?
N5 Zn1 N1 C3 -144.99(15) . . . . ?
N3 Zn1 N1 C3 41.19(11) . . . . ?
N2 Zn1 N1 C3 -133.43(11) . . . . ?
N6 Zn1 N1 C3 -55.91(11) . . . . ?
N4 Zn1 N1 C3 134.25(11) . . . . ?
N5 Zn1 N1 C13 98.13(18) . . . . ?
N3 Zn1 N1 C13 -75.68(11) . . . . ?
N2 Zn1 N1 C13 109.69(12) . . . . ?
N6 Zn1 N1 C13 -172.78(11) . . . . ?
N4 Zn1 N1 C13 17.37(11) . . . . ?
N5 Zn1 N1 C1 -24.8(2) . . . . ?
N3 Zn1 N1 C1 161.43(12) . . . . ?
N2 Zn1 N1 C1 -13.19(11) . . . . ?
N6 Zn1 N1 C1 64.33(12) . . . . ?
N4 Zn1 N1 C1 -105.52(12) . . . . ?
N5 Zn1 N2 C23 38.71(10) . . . . ?
N1 Zn1 N2 C23 -137.15(11) . . . . ?
N3 Zn1 N2 C23 -151.04(14) . . . . ?
N6 Zn1 N2 C23 128.92(11) . . . . ?
N4 Zn1 N2 C23 -59.35(11) . . . . ?
N5 Zn1 N2 C33 -79.13(12) . . . . ?
N1 Zn1 N2 C33 105.01(12) . . . . ?
N3 Zn1 N2 C33 91.12(18) . . . . ?
N6 Zn1 N2 C33 11.07(12) . . . . ?
N4 Zn1 N2 C33 -177.20(12) . . . . ?
N5 Zn1 N2 C2 158.93(12) . . . . ?
N1 Zn1 N2 C2 -16.93(11) . . . . ?
N3 Zn1 N2 C2 -30.8(2) . . . . ?
N6 Zn1 N2 C2 -110.87(12) . . . . ?
N4 Zn1 N2 C2 60.86(12) . . . . ?
N5 Zn1 N3 C4 150.78(11) . . . . ?
N1 Zn1 N3 C4 -31.85(12) . . . . ?
N2 Zn1 N3 C4 -17.7(2) . . . . ?
N6 Zn1 N3 C4 58.59(12) . . . . ?
N4 Zn1 N3 C4 -109.47(12) . . . . ?
N5 Zn1 N3 C11 -12.39(17) . . . . ?
N1 Zn1 N3 C11 164.98(15) . . . . ?
N2 Zn1 N3 C11 179.16(14) . . . . ?
N6 Zn1 N3 C11 -104.58(15) . . . . ?
N4 Zn1 N3 C11 87.36(15) . . . . ?
N5 Zn1 N4 C14 -165.31(11) . . . . ?
N1 Zn1 N4 C14 -5.84(11) . . . . ?
N3 Zn1 N4 C14 70.04(11) . . . . ?
N2 Zn1 N4 C14 -87.70(11) . . . . ?
N6 Zn1 N4 C14 -52.3(3) . . . . ?
N5 Zn1 N4 C21 6.56(15) . . . . ?
N1 Zn1 N4 C21 166.03(16) . . . . ?
N3 Zn1 N4 C21 -118.08(15) . . . . ?
N2 Zn1 N4 C21 84.18(15) . . . . ?
N6 Zn1 N4 C21 119.6(2) . . . . ?
N1 Zn1 N5 C24 -14.5(2) . . . . ?
N3 Zn1 N5 C24 158.19(11) . . . . ?
N2 Zn1 N5 C24 -26.27(11) . . . . ?
N6 Zn1 N5 C24 -104.45(12) . . . . ?
N4 Zn1 N5 C24 62.61(12) . . . . ?
N1 Zn1 N5 C31 177.27(14) . . . . ?
N3 Zn1 N5 C31 -10.00(16) . . . . ?
N2 Zn1 N5 C31 165.55(15) . . . . ?
N6 Zn1 N5 C31 87.36(14) . . . . ?
N4 Zn1 N5 C31 -105.57(14) . . . . ?
N5 Zn1 N6 C34 74.80(12) . . . . ?
N1 Zn1 N6 C34 -84.58(12) . . . . ?
N3 Zn1 N6 C34 -160.96(12) . . . . ?
N2 Zn1 N6 C34 -3.07(12) . . . . ?
N4 Zn1 N6 C34 -39.4(3) . . . . ?
N5 Zn1 N6 C41 -109.23(16) . . . . ?
N1 Zn1 N6 C41 91.38(16) . . . . ?
N3 Zn1 N6 C41 15.01(16) . . . . ?
N2 Zn1 N6 C41 172.90(16) . . . . ?
N4 Zn1 N6 C41 136.6(2) . . . . ?
C3 N1 C1 C2 155.09(15) . . . . ?
C13 N1 C1 C2 -81.09(17) . . . . ?
Zn1 N1 C1 C2 41.15(16) . . . . ?
C23 N2 C2 C1 156.58(14) . . . . ?
C33 N2 C2 C1 -78.60(17) . . . . ?
Zn1 N2 C2 C1 43.90(15) . . . . ?
N1 C1 C2 N2 -58.83(18) . . . . ?
C13 N1 C3 C4 73.10(17) . . . . ?
C1 N1 C3 C4 -161.29(14) . . . . ?
Zn1 N1 C3 C4 -45.35(15) . . . . ?
C11 N3 C4 C5 2.6(3) . . . . ?
Zn1 N3 C4 C5 -162.54(16) . . . . ?
C11 N3 C4 C3 -179.75(15) . . . . ?
Zn1 N3 C4 C3 15.06(19) . . . . ?
N1 C3 C4 N3 21.3(2) . . . . ?
N1 C3 C4 C5 -160.99(17) . . . . ?
N3 C4 C5 C6 3.7(3) . . . . ?
C3 C4 C5 C6 -173.86(19) . . . . ?
C4 C5 C6 C12 -4.8(3) . . . . ?
C12 C7 C8 C9 -1.3(3) . . . . ?
C7 C8 C9 C10 2.1(3) . . . . ?
C8 C9 C10 C11 0.6(3) . . . . ?
C4 N3 C11 C10 172.60(16) . . . . ?
Zn1 N3 C11 C10 -25.4(2) . . . . ?
C4 N3 C11 C12 -7.7(2) . . . . ?
Zn1 N3 C11 C12 154.25(13) . . . . ?
C9 C10 C11 N3 175.75(17) . . . . ?
C9 C10 C11 C12 -3.9(3) . . . . ?
C5 C6 C12 C7 -178.5(2) . . . . ?
C5 C6 C12 C11 -0.1(3) . . . . ?
C8 C7 C12 C6 176.3(2) . . . . ?
C8 C7 C12 C11 -2.1(3) . . . . ?
N3 C11 C12 C6 6.5(3) . . . . ?
C10 C11 C12 C6 -173.82(18) . . . . ?
N3 C11 C12 C7 -175.03(17) . . . . ?
C10 C11 C12 C7 4.6(3) . . . . ?
C3 N1 C13 C14 -141.36(15) . . . . ?
C1 N1 C13 C14 92.34(18) . . . . ?
Zn1 N1 C13 C14 -27.62(18) . . . . ?
C21 N4 C14 C15 2.6(2) . . . . ?
Zn1 N4 C14 C15 175.94(14) . . . . ?
C21 N4 C14 C13 179.12(15) . . . . ?
Zn1 N4 C14 C13 -7.52(18) . . . . ?
N1 C13 C14 N4 24.1(2) . . . . ?
N1 C13 C14 C15 -159.08(15) . . . . ?
N4 C14 C15 C16 -3.5(3) . . . . ?
C13 C14 C15 C16 179.86(17) . . . . ?
C14 C15 C16 C22 0.6(3) . . . . ?
C22 C17 C18 C19 3.4(4) . . . . ?
C17 C18 C19 C20 -1.0(4) . . . . ?
C18 C19 C20 C21 -3.8(3) . . . . ?
C14 N4 C21 C20 179.57(16) . . . . ?
Zn1 N4 C21 C20 8.3(2) . . . . ?
C14 N4 C21 C22 1.0(2) . . . . ?
Zn1 N4 C21 C22 -170.34(12) . . . . ?
C19 C20 C21 N4 -172.51(18) . . . . ?
C19 C20 C21 C22 6.1(3) . . . . ?
C15 C16 C22 C17 -175.73(19) . . . . ?
C15 C16 C22 C21 2.7(3) . . . . ?
C18 C17 C22 C16 177.4(2) . . . . ?
C18 C17 C22 C21 -1.0(3) . . . . ?
N4 C21 C22 C16 -3.6(3) . . . . ?
C20 C21 C22 C16 177.80(17) . . . . ?
N4 C21 C22 C17 174.85(17) . . . . ?
C20 C21 C22 C17 -3.8(3) . . . . ?
C33 N2 C23 C24 73.96(17) . . . . ?
C2 N2 C23 C24 -160.28(14) . . . . ?
Zn1 N2 C23 C24 -45.75(15) . . . . ?
C31 N5 C24 C25 2.0(2) . . . . ?
Zn1 N5 C24 C25 -167.56(14) . . . . ?
C31 N5 C24 C23 176.93(15) . . . . ?
Zn1 N5 C24 C23 7.41(18) . . . . ?
N2 C23 C24 N5 27.7(2) . . . . ?
N2 C23 C24 C25 -157.22(16) . . . . ?
N5 C24 C25 C26 3.3(3) . . . . ?
C23 C24 C25 C26 -171.53(18) . . . . ?
C24 C25 C26 C32 -4.0(3) . . . . ?
C32 C27 C28 C29 -1.9(3) . . . . ?
C27 C28 C29 C30 2.2(3) . . . . ?
C28 C29 C30 C31 1.1(3) . . . . ?
C24 N5 C31 C30 174.00(16) . . . . ?
Zn1 N5 C31 C30 -18.6(2) . . . . ?
C24 N5 C31 C32 -6.5(2) . . . . ?
Zn1 N5 C31 C32 160.98(13) . . . . ?
C29 C30 C31 N5 174.99(17) . . . . ?
C29 C30 C31 C32 -4.6(3) . . . . ?
C25 C26 C32 C27 -179.95(19) . . . . ?
C25 C26 C32 C31 -0.4(3) . . . . ?
C28 C27 C32 C26 178.0(2) . . . . ?
C28 C27 C32 C31 -1.6(3) . . . . ?
N5 C31 C32 C26 5.7(3) . . . . ?
C30 C31 C32 C26 -174.79(17) . . . . ?
N5 C31 C32 C27 -174.73(17) . . . . ?
C30 C31 C32 C27 4.8(3) . . . . ?
C23 N2 C33 C34 -131.85(16) . . . . ?
C2 N2 C33 C34 100.85(18) . . . . ?
Zn1 N2 C33 C34 -18.02(19) . . . . ?
C41 N6 C34 C35 -0.3(3) . . . . ?
Zn1 N6 C34 C35 176.32(16) . . . . ?
C41 N6 C34 C33 177.35(16) . . . . ?
Zn1 N6 C34 C33 -6.0(2) . . . . ?
N2 C33 C34 N6 16.5(3) . . . . ?
N2 C33 C34 C35 -165.60(17) . . . . ?
N6 C34 C35 C36 -1.0(3) . . . . ?
C33 C34 C35 C36 -178.8(2) . . . . ?
C34 C35 C36 C42 0.4(3) . . . . ?
C42 C37 C38 C39 1.3(4) . . . . ?
C37 C38 C39 C40 -0.7(4) . . . . ?
C38 C39 C40 C41 -1.8(3) . . . . ?
C34 N6 C41 C40 -177.98(17) . . . . ?
Zn1 N6 C41 C40 6.3(3) . . . . ?
C34 N6 C41 C42 2.3(3) . . . . ?
Zn1 N6 C41 C42 -173.40(13) . . . . ?
C39 C40 C41 N6 -176.27(18) . . . . ?
C39 C40 C41 C42 3.4(3) . . . . ?
C35 C36 C42 C37 -178.4(2) . . . . ?
C35 C36 C42 C41 1.5(3) . . . . ?
C38 C37 C42 C36 -179.7(2) . . . . ?
C38 C37 C42 C41 0.4(3) . . . . ?
N6 C41 C42 C36 -2.9(3) . . . . ?
C40 C41 C42 C36 177.36(19) . . . . ?
N6 C41 C42 C37 176.94(18) . . . . ?
C40 C41 C42 C37 -2.8(3) . . . . ?
N9 C47 C48 C47 -164(4) . . . 2_556 ?
