#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:44:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179304 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/01/4320114.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_4320114
loop_
_publ_author_name
'Craig J. Matthews'
'Laurence K. Thompson'
'Stewart R. Parsons'
'Zhiqiang Xu'
'David O. Miller'
'Sarah L. Heath'
_publ_section_title
;
 Pentanuclear Homoleptic M5L6 (M = Mn(II), Co(II), Zn(II)) Complexes
 Formed by Strict Self-Assembly
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4448
_journal_page_last               4454
_journal_paper_doi               10.1021/ic010301p
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C48 H65 N25 O31 Zn4'
_chemical_formula_weight         1749.73
_chemical_name_systematic
;

?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.6980(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.8222(7)
_cell_length_b                   21.4080(10)
_cell_length_c                   21.6197(9)
_cell_measurement_temperature    193(2)
_cell_volume                     6859.7(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31633
_diffrn_reflns_theta_full        25.70
_diffrn_reflns_theta_max         25.70
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    1.489
_exptl_absorpt_correction_T_max  0.801218
_exptl_absorpt_correction_T_min  0.508190
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3584
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.039
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     973
_refine_ls_number_reflns         13027
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1323
_refine_ls_wR_factor_ref         0.1428
_reflns_number_gt                9368
_reflns_number_total             13027
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010301p_3.cif
_cod_data_source_block           '[Zn4(Poap)(Poap-H)3(H2O)4](NO3)5.1.5H2O(5)'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4320114
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.09864(3) 0.44438(2) 0.30203(2) 0.02813(13) Uani 1 d . . .
Zn2 Zn 0.28829(3) 0.32683(2) 0.37342(2) 0.02426(12) Uani 1 d . . .
Zn3 Zn -0.06548(3) 0.29972(2) 0.23255(2) 0.02830(13) Uani 1 d . . .
Zn4 Zn 0.12827(3) 0.19332(2) 0.30635(2) 0.02668(13) Uani 1 d . . .
O1 O 0.16001(16) 0.37944(12) 0.36386(11) 0.0244(6) Uani 1 d . . .
O2 O 0.05688(17) 0.36792(13) 0.23715(11) 0.0285(6) Uani 1 d . . .
O3 O 0.00388(17) 0.25201(12) 0.30206(12) 0.0270(6) Uani 1 d . . .
O4 O 0.23426(17) 0.26364(12) 0.30743(12) 0.0278(6) Uani 1 d . . .
O5 O 0.0271(2) 0.50835(15) 0.24670(14) 0.0475(8) Uani 1 d . . .
O6 O 0.1561(2) 0.51677(13) 0.35305(14) 0.0391(7) Uani 1 d . . .
O7 O 0.34972(18) 0.40627(13) 0.41677(13) 0.0347(7) Uani 1 d . . .
O8 O -0.12669(19) 0.37400(15) 0.18944(14) 0.0436(8) Uani 1 d . . .
O9 O 0.0861(5) 0.0468(5) -0.0642(4) 0.294(7) Uani 1 d . . .
O10 O 0.0177(2) 0.11809(17) -0.02299(17) 0.0594(10) Uani 1 d . . .
O11 O 0.1491(2) 0.08692(17) 0.00906(14) 0.0501(9) Uani 1 d . . .
O12 O -0.1541(2) 0.46606(18) 0.08152(17) 0.0635(11) Uani 1 d . . .
O13 O -0.0224(2) 0.45054(17) 0.12086(19) 0.0631(11) Uani 1 d . . .
O14 O -0.0519(3) 0.5330(2) 0.0669(3) 0.1028(19) Uani 1 d . . .
O15 O -0.0724(5) 0.6325(7) 0.2720(5) 0.379(11) Uani 1 d . . .
O16 O 0.0255(4) 0.6471(3) 0.2266(3) 0.126(2) Uani 1 d . . .
O17 O -0.0990(3) 0.6896(2) 0.1982(2) 0.0990(17) Uani 1 d . . .
O18 O 0.1195(3) 0.0635(2) 0.59300(18) 0.0781(13) Uani 1 d . . .
O19 O 0.1863(2) 0.05626(17) 0.68181(15) 0.0533(9) Uani 1 d . . .
O20 O 0.2086(2) 0.13677(18) 0.62602(16) 0.0590(10) Uani 1 d . . .
O21 O -0.0055(2) 0.26025(19) 0.56830(16) 0.0563(9) Uani 1 d . . .
O22 O -0.1477(2) 0.28165(16) 0.55922(15) 0.0494(9) Uani 1 d . . .
O23 O -0.1014(2) 0.18759(16) 0.54292(16) 0.0508(9) Uani 1 d . . .
O24 O -0.3583(4) 0.5777(4) 0.0834(3) 0.144(3) Uani 1 d . . .
O25 O -0.2008(2) 0.60550(18) 0.02399(19) 0.0678(11) Uani 1 d . . .
O26 O -0.2546(4) 0.6060(4) 0.1796(4) 0.199(4) Uani 1 d . . .
O27 O -0.1659(5) 0.5130(4) 0.2317(4) 0.175(3) Uani 1 d . . .
O28 O 0.19609(19) 0.29161(14) 0.04185(13) 0.0387(7) Uani 1 d . . .
O29 O 0.0376(3) 0.61184(17) 0.37449(18) 0.0661(11) Uani 1 d . . .
O30 O 0.2305(2) 0.48571(15) 0.46958(14) 0.0452(8) Uani 1 d . . .
O31 O 0.1120(2) 0.42343(17) 0.54506(16) 0.0556(9) Uani 1 d . . .
N1 N -0.0085(2) 0.42530(15) 0.35980(15) 0.0274(7) Uani 1 d . . .
N2 N 0.1246(2) 0.32162(15) 0.45104(15) 0.0268(7) Uani 1 d . . .
N3 N 0.2125(2) 0.29875(15) 0.44513(14) 0.0254(7) Uani 1 d . . .
N4 N 0.1870(2) 0.23345(17) 0.52883(16) 0.0352(8) Uani 1 d . . .
N5 N 0.3727(2) 0.25517(15) 0.42369(15) 0.0278(7) Uani 1 d . . .
N6 N 0.2039(2) 0.43901(15) 0.23786(15) 0.0283(7) Uani 1 d . . .
N7 N 0.0981(2) 0.31433(16) 0.15251(15) 0.0284(7) Uani 1 d . . .
N8 N 0.0189(2) 0.27996(15) 0.15869(14) 0.0265(7) Uani 1 d . . .
N9 N 0.0451(2) 0.22018(16) 0.06925(15) 0.0329(8) Uani 1 d . . .
N10 N -0.1333(2) 0.22464(17) 0.18127(16) 0.0336(8) Uani 1 d . . .
N11 N -0.1608(2) 0.30134(16) 0.30428(15) 0.0296(8) Uani 1 d . . .
N12 N -0.0226(2) 0.20142(16) 0.39545(15) 0.0286(7) Uani 1 d . . .
N13 N 0.0634(2) 0.17675(16) 0.38577(14) 0.0273(7) Uani 1 d . . .
N14 N 0.0493(2) 0.12277(17) 0.47875(15) 0.0365(9) Uani 1 d . . .
N15 N 0.2169(2) 0.12743(16) 0.35874(15) 0.0287(7) Uani 1 d . . .
N16 N 0.3777(2) 0.33828(15) 0.29963(14) 0.0252(7) Uani 1 d . . .
N17 N 0.2679(2) 0.21938(16) 0.21226(14) 0.0290(7) Uani 1 d . . .
N18 N 0.1904(2) 0.18500(15) 0.22395(14) 0.0269(7) Uani 1 d . . .
N19 N 0.2101(2) 0.13915(17) 0.12825(15) 0.0332(8) Uani 1 d . . .
N20 N 0.0469(2) 0.12253(16) 0.25012(15) 0.0303(8) Uani 1 d . . .
N21 N 0.0830(3) 0.0827(2) -0.02522(19) 0.0570(12) Uani 1 d . . .
N22 N -0.0772(3) 0.48384(18) 0.08972(19) 0.0460(10) Uani 1 d . . .
N23 N -0.0486(4) 0.6565(3) 0.2292(3) 0.090(2) Uani 1 d . . .
N24 N 0.1717(3) 0.0854(2) 0.63394(18) 0.0477(11) Uani 1 d . . .
N25 N -0.0839(2) 0.24273(19) 0.55693(16) 0.0391(9) Uani 1 d . . .
C1 C -0.0920(3) 0.4502(2) 0.3566(2) 0.0378(10) Uani 1 d . . .
C2 C -0.1571(3) 0.4355(2) 0.3987(2) 0.0387(11) Uani 1 d . . .
C3 C -0.1366(3) 0.3948(2) 0.4461(2) 0.0382(10) Uani 1 d . . .
C4 C -0.0513(3) 0.36870(19) 0.45019(18) 0.0307(9) Uani 1 d . . .
C5 C 0.0115(2) 0.38588(17) 0.40574(17) 0.0251(8) Uani 1 d . . .
C6 C 0.1058(2) 0.36063(17) 0.40666(16) 0.0233(8) Uani 1 d . . .
C7 C 0.2377(2) 0.25569(18) 0.48365(17) 0.0258(8) Uani 1 d . . .
C8 C 0.3293(2) 0.22941(18) 0.47251(17) 0.0258(8) Uani 1 d . . .
C9 C 0.3672(3) 0.18185(19) 0.50704(19) 0.0322(9) Uani 1 d . . .
C10 C 0.4519(3) 0.1590(2) 0.4906(2) 0.0385(10) Uani 1 d . . .
C11 C 0.4943(3) 0.1840(2) 0.4403(2) 0.0372(10) Uani 1 d . . .
C12 C 0.4538(3) 0.2316(2) 0.40898(19) 0.0323(9) Uani 1 d . . .
C13 C 0.2758(3) 0.4765(2) 0.2397(2) 0.0358(10) Uani 1 d . . .
C14 C 0.3427(3) 0.4732(2) 0.1959(2) 0.0397(11) Uani 1 d . . .
C15 C 0.3358(3) 0.4307(2) 0.1492(2) 0.0417(11) Uani 1 d . . .
C16 C 0.2608(3) 0.3916(2) 0.1469(2) 0.0371(10) Uani 1 d . . .
C17 C 0.1965(3) 0.39692(19) 0.19186(17) 0.0276(9) Uani 1 d . . .
C18 C 0.1123(2) 0.35843(18) 0.19523(17) 0.0263(8) Uani 1 d . . .
C19 C -0.0014(3) 0.23725(18) 0.11845(17) 0.0262(8) Uani 1 d . . .
C20 C -0.0890(3) 0.20533(19) 0.13064(18) 0.0297(9) Uani 1 d . . .
C21 C -0.1235(3) 0.1596(2) 0.0916(2) 0.0424(11) Uani 1 d . . .
C22 C -0.2060(3) 0.1330(2) 0.1059(2) 0.0534(13) Uani 1 d . . .
C23 C -0.2509(3) 0.1518(2) 0.1571(3) 0.0526(13) Uani 1 d . . .
C24 C -0.2126(3) 0.1977(2) 0.1933(2) 0.0463(12) Uani 1 d . . .
C25 C -0.2437(3) 0.3271(2) 0.30280(19) 0.0361(10) Uani 1 d . . .
C26 C -0.3060(3) 0.3164(2) 0.3484(2) 0.0375(10) Uani 1 d . . .
C27 C -0.2833(3) 0.2772(2) 0.39685(19) 0.0365(10) Uani 1 d . . .
C28 C -0.1982(3) 0.2506(2) 0.39913(18) 0.0304(9) Uani 1 d . . .
C29 C -0.1382(2) 0.26395(18) 0.35140(17) 0.0259(8) Uani 1 d . . .
C30 C -0.0455(2) 0.23800(18) 0.34946(17) 0.0259(8) Uani 1 d . . .
C31 C 0.0928(2) 0.13802(19) 0.42713(18) 0.0274(9) Uani 1 d . . .
C32 C 0.1822(2) 0.10773(19) 0.41290(17) 0.0275(8) Uani 1 d . . .
C33 C 0.2244(3) 0.0651(2) 0.45027(19) 0.0341(10) Uani 1 d . . .
C34 C 0.3081(3) 0.0419(2) 0.4325(2) 0.0407(11) Uani 1 d . . .
C35 C 0.3447(3) 0.0623(2) 0.3782(2) 0.0378(11) Uani 1 d . . .
C36 C 0.2975(3) 0.1043(2) 0.34272(19) 0.0350(10) Uani 1 d . . .
C37 C 0.4510(3) 0.37537(19) 0.29782(18) 0.0304(9) Uani 1 d . . .
C38 C 0.5149(3) 0.3710(2) 0.25186(19) 0.0347(10) Uani 1 d . . .
C39 C 0.5048(3) 0.3257(2) 0.2070(2) 0.0376(10) Uani 1 d . . .
C40 C 0.4301(3) 0.2872(2) 0.20812(19) 0.0340(10) Uani 1 d . . .
C41 C 0.3675(2) 0.29563(18) 0.25518(17) 0.0250(8) Uani 1 d . . .
C42 C 0.2840(2) 0.25700(18) 0.25877(17) 0.0249(8) Uani 1 d . . .
C43 C 0.1657(2) 0.14637(18) 0.18091(17) 0.0265(8) Uani 1 d . . .
C44 C 0.0845(3) 0.10944(18) 0.19460(18) 0.0273(8) Uani 1 d . . .
C45 C 0.0474(3) 0.0650(2) 0.1554(2) 0.0381(10) Uani 1 d . . .
C46 C -0.0324(3) 0.0354(2) 0.1725(2) 0.0479(12) Uani 1 d . . .
C47 C -0.0709(3) 0.0496(2) 0.2283(2) 0.0447(12) Uani 1 d . . .
C48 C -0.0296(3) 0.0930(2) 0.2658(2) 0.0375(10) Uani 1 d . . .
H1 H -0.1062 0.4798 0.3243 0.046 Uiso 1 d . . .
H2 H -0.2154 0.4533 0.3950 0.046 Uiso 1 d . . .
H3 H -0.1815 0.3853 0.4756 0.046 Uiso 1 d . . .
H4 H -0.0360 0.3391 0.4826 0.039 Uiso 1 d . . .
H5 H 0.1277 0.2484 0.5349 0.040 Uiso 1 d . . .
H6 H 0.2104 0.2011 0.5554 0.040 Uiso 1 d . . .
H7 H 0.3348 0.1640 0.5409 0.037 Uiso 1 d . . .
H8 H 0.4803 0.1268 0.5147 0.045 Uiso 1 d . . .
H9 H 0.5526 0.1687 0.4282 0.044 Uiso 1 d . . .
H10 H 0.4847 0.2504 0.3744 0.039 Uiso 1 d . . .
H11 H 0.0117 0.4927 0.2062 0.058 Uiso 1 d . . .
H12 H 0.0333 0.5524 0.2444 0.058 Uiso 1 d . . .
H13 H 0.2818 0.5061 0.2721 0.044 Uiso 1 d . . .
H14 H 0.3938 0.5009 0.1986 0.046 Uiso 1 d . . .
H15 H 0.3820 0.4284 0.1185 0.050 Uiso 1 d . . .
H16 H 0.2541 0.3607 0.1148 0.046 Uiso 1 d . . .
H17 H 0.1393 0.3060 0.1248 0.025 Uiso 1 d . . .
H18 H 0.1021 0.2403 0.0606 0.039 Uiso 1 d . . .
H19 H 0.0245 0.1883 0.0424 0.039 Uiso 1 d . . .
H20 H -0.0899 0.1460 0.0556 0.053 Uiso 1 d . . .
H21 H -0.2331 0.1017 0.0790 0.065 Uiso 1 d . . .
H22 H -0.3079 0.1336 0.1686 0.062 Uiso 1 d . . .
H23 H -0.2441 0.2118 0.2298 0.057 Uiso 1 d . . .
H24 H 0.1239 0.5570 0.3541 0.047 Uiso 1 d . . .
H25 H 0.1790 0.5129 0.3911 0.047 Uiso 1 d . . .
H26 H -0.2596 0.3546 0.2693 0.042 Uiso 1 d . . .
H27 H -0.3650 0.3347 0.3450 0.044 Uiso 1 d . . .
H28 H -0.3256 0.2689 0.4286 0.044 Uiso 1 d . . .
H29 H -0.1805 0.2230 0.4319 0.038 Uiso 1 d . . .
H30 H -0.0081 0.1415 0.4878 0.044 Uiso 1 d . . .
H31 H 0.0743 0.0936 0.5073 0.044 Uiso 1 d . . .
H32 H 0.1957 0.0517 0.4880 0.041 Uiso 1 d . . .
H33 H 0.3386 0.0107 0.4577 0.047 Uiso 1 d . . .
H34 H 0.4038 0.0499 0.3657 0.046 Uiso 1 d . . .
H35 H 0.3223 0.1176 0.3043 0.043 Uiso 1 d . . .
H36 H -0.1915 0.3822 0.1758 0.052 Uiso 1 d . . .
H37 H -0.0998 0.3993 0.1673 0.052 Uiso 1 d . . .
H38 H 0.4593 0.4063 0.3303 0.037 Uiso 1 d . . .
H39 H 0.5650 0.3997 0.2504 0.039 Uiso 1 d . . .
H40 H 0.5506 0.3206 0.1763 0.044 Uiso 1 d . . .
H41 H 0.4203 0.2563 0.1769 0.042 Uiso 1 d . . .
H42 H 0.2634 0.1637 0.1208 0.041 Uiso 1 d . . .
H43 H 0.1910 0.1100 0.0978 0.041 Uiso 1 d . . .
H44 H 0.0770 0.0545 0.1173 0.046 Uiso 1 d . . .
H45 H -0.0604 0.0057 0.1449 0.058 Uiso 1 d . . .
H46 H -0.1250 0.0289 0.2414 0.052 Uiso 1 d . . .
H47 H -0.0578 0.1030 0.3046 0.046 Uiso 1 d . . .
H48 H 0.3163 0.4380 0.4324 0.042 Uiso 1 d . . .
H49 H 0.4029 0.4081 0.4342 0.042 Uiso 1 d . . .
H50 H -0.3025 0.5880 0.0634 0.166 Uiso 1 d . . .
H51 H -0.3477 0.5846 0.1276 0.166 Uiso 1 d . . .
H52 H -0.2443 0.5934 0.0488 0.081 Uiso 1 d . . .
H53 H -0.1565 0.5835 0.0352 0.081 Uiso 1 d . . .
H54 H -0.2754 0.6202 0.1424 0.222 Uiso 1 d . . .
H55 H -0.2570 0.5671 0.1898 0.222 Uiso 1 d . . .
H56 H -0.1270 0.4945 0.2002 0.195 Uiso 1 d . . .
H57 H -0.1339 0.5520 0.2436 0.195 Uiso 1 d . . .
H58 H 0.1855 0.2479 0.0349 0.047 Uiso 1 d . . .
H59 H 0.1389 0.3116 0.0469 0.047 Uiso 1 d . . .
H60 H 0.0465 0.6228 0.3333 0.079 Uiso 1 d . . .
H61 H 0.0854 0.5842 0.3882 0.079 Uiso 1 d . . .
H62 H 0.2595 0.5166 0.4874 0.054 Uiso 1 d . . .
H63 H 0.1860 0.4785 0.4969 0.054 Uiso 1 d . . .
H64 H 0.1027 0.3785 0.5187 0.067 Uiso 1 d . . .
H65 H 0.0721 0.4118 0.5797 0.067 Uiso 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 O6 98.00(12) . . ?
N1 Zn1 O5 94.97(13) . . ?
O6 Zn1 O5 90.97(12) . . ?
N1 Zn1 N6 165.12(13) . . ?
O6 Zn1 N6 95.06(12) . . ?
O5 Zn1 N6 91.91(13) . . ?
N1 Zn1 O1 79.47(11) . . ?
O6 Zn1 O1 89.10(11) . . ?
O5 Zn1 O1 174.39(11) . . ?
N6 Zn1 O1 93.67(11) . . ?
N1 Zn1 O2 91.47(11) . . ?
O6 Zn1 O2 170.48(11) . . ?
O5 Zn1 O2 89.20(12) . . ?
N6 Zn1 O2 75.42(11) . . ?
O1 Zn1 O2 91.65(10) . . ?
N3 Zn2 N16 168.74(13) . . ?
N3 Zn2 O4 96.78(11) . . ?
N16 Zn2 O4 78.45(11) . . ?
N3 Zn2 O7 97.94(12) . . ?
N16 Zn2 O7 88.33(11) . . ?
O4 Zn2 O7 163.49(11) . . ?
N3 Zn2 O1 74.83(11) . . ?
N16 Zn2 O1 114.72(11) . . ?
O4 Zn2 O1 86.83(10) . . ?
O7 Zn2 O1 89.83(10) . . ?
N3 Zn2 N5 74.75(12) . . ?
N16 Zn2 N5 95.40(12) . . ?
O4 Zn2 N5 95.36(11) . . ?
O7 Zn2 N5 95.70(11) . . ?
O1 Zn2 N5 149.55(10) . . ?
O8 Zn3 O3 157.28(12) . . ?
O8 Zn3 N8 94.33(12) . . ?
O3 Zn3 N8 99.09(11) . . ?
O8 Zn3 N11 91.42(12) . . ?
O3 Zn3 N11 78.85(11) . . ?
N8 Zn3 N11 168.44(13) . . ?
O8 Zn3 N10 98.12(13) . . ?
O3 Zn3 N10 103.03(12) . . ?
N8 Zn3 N10 74.88(12) . . ?
N11 Zn3 N10 94.40(13) . . ?
O8 Zn3 O2 82.71(11) . . ?
O3 Zn3 O2 84.21(10) . . ?
N8 Zn3 O2 71.68(10) . . ?
N11 Zn3 O2 119.09(11) . . ?
N10 Zn3 O2 146.51(11) . . ?
N13 Zn4 N18 164.66(14) . . ?
N13 Zn4 O4 117.76(12) . . ?
N18 Zn4 O4 74.59(11) . . ?
N13 Zn4 N15 74.87(12) . . ?
N18 Zn4 N15 96.91(12) . . ?
O4 Zn4 N15 90.65(11) . . ?
N13 Zn4 O3 74.42(11) . . ?
N18 Zn4 O3 113.41(11) . . ?
O4 Zn4 O3 101.94(10) . . ?
N15 Zn4 O3 149.23(10) . . ?
N13 Zn4 N20 94.75(12) . . ?
N18 Zn4 N20 73.46(12) . . ?
O4 Zn4 N20 147.49(10) . . ?
N15 Zn4 N20 98.93(12) . . ?
O3 Zn4 N20 85.43(11) . . ?
C6 O1 Zn1 112.8(2) . . ?
C6 O1 Zn2 108.3(2) . . ?
Zn1 O1 Zn2 138.66(12) . . ?
C18 O2 Zn1 113.3(2) . . ?
C18 O2 Zn3 112.7(2) . . ?
Zn1 O2 Zn3 133.98(11) . . ?
C30 O3 Zn3 113.8(2) . . ?
C30 O3 Zn4 108.1(2) . . ?
Zn3 O3 Zn4 135.04(12) . . ?
C42 O4 Zn2 113.7(2) . . ?
C42 O4 Zn4 109.4(2) . . ?
Zn2 O4 Zn4 135.79(12) . . ?
N23 O15 O16 36.9(4) . . ?
N23 O16 O15 37.0(4) . . ?
C5 N1 C1 118.9(3) . . ?
C5 N1 Zn1 114.1(2) . . ?
C1 N1 Zn1 126.9(3) . . ?
C6 N2 N3 110.4(3) . . ?
C7 N3 N2 116.9(3) . . ?
C7 N3 Zn2 123.2(2) . . ?
N2 N3 Zn2 119.6(2) . . ?
C12 N5 C8 117.6(3) . . ?
C12 N5 Zn2 129.4(3) . . ?
C8 N5 Zn2 112.7(2) . . ?
C13 N6 C17 118.8(3) . . ?
C13 N6 Zn1 123.2(3) . . ?
C17 N6 Zn1 118.0(2) . . ?
C18 N7 N8 115.7(3) . . ?
C19 N8 N7 119.9(3) . . ?
C19 N8 Zn3 121.4(3) . . ?
N7 N8 Zn3 118.7(2) . . ?
C24 N10 C20 117.6(4) . . ?
C24 N10 Zn3 128.1(3) . . ?
C20 N10 Zn3 114.3(3) . . ?
C29 N11 C25 118.9(3) . . ?
C29 N11 Zn3 112.8(2) . . ?
C25 N11 Zn3 127.4(3) . . ?
C30 N12 N13 110.0(3) . . ?
C31 N13 N12 116.0(3) . . ?
C31 N13 Zn4 123.0(3) . . ?
N12 N13 Zn4 120.5(2) . . ?
C36 N15 C32 117.2(3) . . ?
C36 N15 Zn4 128.6(3) . . ?
C32 N15 Zn4 114.2(2) . . ?
C41 N16 C37 117.9(3) . . ?
C41 N16 Zn2 113.6(2) . . ?
C37 N16 Zn2 127.4(3) . . ?
C42 N17 N18 109.2(3) . . ?
C43 N18 N17 115.7(3) . . ?
C43 N18 Zn4 124.2(3) . . ?
N17 N18 Zn4 119.9(2) . . ?
C48 N20 C44 118.8(4) . . ?
C48 N20 Zn4 128.3(3) . . ?
C44 N20 Zn4 112.8(2) . . ?
O9 N21 O11 117.2(5) . . ?
O9 N21 O10 118.8(5) . . ?
O11 N21 O10 123.7(4) . . ?
O12 N22 O14 120.2(4) . . ?
O12 N22 O13 119.7(4) . . ?
O14 N22 O13 120.0(4) . . ?
O16 N23 O15 106.1(7) . . ?
O16 N23 O17 132.1(6) . . ?
O15 N23 O17 121.6(6) . . ?
O19 N24 O20 119.6(5) . . ?
O19 N24 O18 120.4(5) . . ?
O20 N24 O18 120.0(4) . . ?
O21 N25 O23 121.7(4) . . ?
O21 N25 O22 119.5(4) . . ?
O23 N25 O22 118.8(4) . . ?
N1 C1 C2 121.9(4) . . ?
C1 C2 C3 119.3(4) . . ?
C2 C3 C4 119.7(4) . . ?
C3 C4 C5 117.8(4) . . ?
N1 C5 C4 122.4(3) . . ?
N1 C5 C6 115.9(3) . . ?
C4 C5 C6 121.7(3) . . ?
O1 C6 N2 126.7(3) . . ?
O1 C6 C5 117.7(3) . . ?
N2 C6 C5 115.7(3) . . ?
N3 C7 N4 124.5(4) . . ?
N3 C7 C8 114.9(3) . . ?
N4 C7 C8 120.5(3) . . ?
N5 C8 C9 121.8(4) . . ?
N5 C8 C7 114.4(3) . . ?
C9 C8 C7 123.8(4) . . ?
C8 C9 C10 118.8(4) . . ?
C11 C10 C9 119.2(4) . . ?
C12 C11 C10 118.9(4) . . ?
N5 C12 C11 123.6(4) . . ?
N6 C13 C14 122.0(4) . . ?
C15 C14 C13 119.6(4) . . ?
C14 C15 C16 118.7(4) . . ?
C17 C16 C15 119.1(4) . . ?
N6 C17 C16 121.8(4) . . ?
N6 C17 C18 113.1(3) . . ?
C16 C17 C18 125.1(4) . . ?
O2 C18 N7 121.2(3) . . ?
O2 C18 C17 120.1(3) . . ?
N7 C18 C17 118.7(3) . . ?
N8 C19 N9 127.9(4) . . ?
N8 C19 C20 113.6(3) . . ?
N9 C19 C20 118.5(3) . . ?
N10 C20 C21 122.1(4) . . ?
N10 C20 C19 115.9(4) . . ?
C21 C20 C19 122.0(4) . . ?
C20 C21 C22 118.3(4) . . ?
C23 C22 C21 120.0(4) . . ?
C22 C23 C24 118.3(4) . . ?
N10 C24 C23 123.8(5) . . ?
N11 C25 C26 122.3(4) . . ?
C25 C26 C27 118.9(4) . . ?
C26 C27 C28 119.4(4) . . ?
C27 C28 C29 118.4(4) . . ?
N11 C29 C28 122.0(4) . . ?
N11 C29 C30 115.3(3) . . ?
C28 C29 C30 122.8(4) . . ?
O3 C30 N12 126.4(3) . . ?
O3 C30 C29 117.8(3) . . ?
N12 C30 C29 115.8(3) . . ?
N13 C31 N14 125.0(4) . . ?
N13 C31 C32 115.1(3) . . ?
N14 C31 C32 119.9(3) . . ?
N15 C32 C33 123.0(4) . . ?
N15 C32 C31 112.7(3) . . ?
C33 C32 C31 124.3(4) . . ?
C32 C33 C34 118.5(4) . . ?
C35 C34 C33 119.0(4) . . ?
C36 C35 C34 119.0(4) . . ?
N15 C36 C35 123.2(4) . . ?
N16 C37 C38 122.7(4) . . ?
C39 C38 C37 118.9(4) . . ?
C38 C39 C40 119.1(4) . . ?
C39 C40 C41 118.4(4) . . ?
N16 C41 C40 122.9(4) . . ?
N16 C41 C42 115.4(3) . . ?
C40 C41 C42 121.7(4) . . ?
O4 C42 N17 126.1(3) . . ?
O4 C42 C41 117.4(3) . . ?
N17 C42 C41 116.4(3) . . ?
N18 C43 N19 123.4(4) . . ?
N18 C43 C44 115.0(3) . . ?
N19 C43 C44 121.6(4) . . ?
N20 C44 C45 121.2(4) . . ?
N20 C44 C43 114.3(3) . . ?
C45 C44 C43 124.4(4) . . ?
C44 C45 C46 118.8(4) . . ?
C47 C46 C45 119.7(4) . . ?
C48 C47 C46 118.7(4) . . ?
N20 C48 C47 122.7(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 2.073(3) . ?
Zn1 O6 2.079(3) . ?
Zn1 O5 2.098(3) . ?
Zn1 N6 2.103(3) . ?
Zn1 O1 2.125(3) . ?
Zn1 O2 2.238(3) . ?
Zn2 N3 2.017(3) . ?
Zn2 N16 2.101(3) . ?
Zn2 O4 2.116(3) . ?
Zn2 O7 2.140(3) . ?
Zn2 O1 2.217(2) . ?
Zn2 N5 2.251(3) . ?
Zn3 O8 2.049(3) . ?
Zn3 O3 2.079(3) . ?
Zn3 N8 2.084(3) . ?
Zn3 N11 2.111(3) . ?
Zn3 N10 2.190(4) . ?
Zn3 O2 2.330(3) . ?
Zn4 N13 2.009(3) . ?
Zn4 N18 2.023(3) . ?
Zn4 O4 2.176(3) . ?
Zn4 N15 2.228(3) . ?
Zn4 O3 2.232(3) . ?
Zn4 N20 2.279(3) . ?
O1 C6 1.297(4) . ?
O2 C18 1.247(4) . ?
O3 C30 1.302(4) . ?
O4 C42 1.300(4) . ?
O9 N21 1.142(6) . ?
O10 N21 1.231(5) . ?
O11 N21 1.224(5) . ?
O12 N22 1.212(5) . ?
O13 N22 1.268(5) . ?
O14 N22 1.223(5) . ?
O15 N23 1.120(8) . ?
O15 O16 1.789(9) . ?
O16 N23 1.119(6) . ?
O17 N23 1.222(6) . ?
O18 N24 1.258(6) . ?
O19 N24 1.225(5) . ?
O20 N24 1.242(5) . ?
O21 N25 1.242(5) . ?
O22 N25 1.262(5) . ?
O23 N25 1.245(5) . ?
N1 C5 1.334(5) . ?
N1 C1 1.350(5) . ?
N2 C6 1.300(5) . ?
N2 N3 1.399(4) . ?
N3 C7 1.294(5) . ?
N4 C7 1.328(5) . ?
N5 C12 1.345(5) . ?
N5 C8 1.359(5) . ?
N6 C13 1.335(5) . ?
N6 C17 1.346(5) . ?
N7 C18 1.336(5) . ?
N7 N8 1.392(4) . ?
N8 C19 1.295(5) . ?
N9 C19 1.326(5) . ?
N10 C24 1.338(5) . ?
N10 C20 1.348(5) . ?
N11 C29 1.335(5) . ?
N11 C25 1.347(5) . ?
N12 C30 1.307(5) . ?
N12 N13 1.399(4) . ?
N13 C31 1.291(5) . ?
N14 C31 1.336(5) . ?
N15 C36 1.343(5) . ?
N15 C32 1.352(5) . ?
N16 C41 1.333(5) . ?
N16 C37 1.347(5) . ?
N17 C42 1.308(5) . ?
N17 N18 1.391(4) . ?
N18 C43 1.294(5) . ?
N19 C43 1.331(5) . ?
N20 C48 1.345(5) . ?
N20 C44 1.359(5) . ?
C1 C2 1.370(6) . ?
C2 C3 1.376(6) . ?
C3 C4 1.385(6) . ?
C4 C5 1.395(5) . ?
C5 C6 1.499(5) . ?
C7 C8 1.491(5) . ?
C8 C9 1.378(6) . ?
C9 C10 1.398(6) . ?
C10 C11 1.370(6) . ?
C11 C12 1.360(6) . ?
C13 C14 1.380(6) . ?
C14 C15 1.363(7) . ?
C15 C16 1.391(6) . ?
C16 C17 1.373(6) . ?
C17 C18 1.498(5) . ?
C19 C20 1.494(5) . ?
C20 C21 1.387(6) . ?
C21 C22 1.388(6) . ?
C22 C23 1.360(7) . ?
C23 C24 1.374(7) . ?
C25 C26 1.379(6) . ?
C26 C27 1.381(6) . ?
C27 C28 1.385(6) . ?
C28 C29 1.400(5) . ?
C29 C30 1.483(5) . ?
C31 C32 1.511(5) . ?
C32 C33 1.365(6) . ?
C33 C34 1.395(6) . ?
C34 C35 1.370(6) . ?
C35 C36 1.367(6) . ?
C37 C38 1.384(5) . ?
C38 C39 1.380(6) . ?
C39 C40 1.381(6) . ?
C40 C41 1.397(5) . ?
C41 C42 1.492(5) . ?
C43 C44 1.473(5) . ?
C44 C45 1.383(6) . ?
C45 C46 1.396(6) . ?
C46 C47 1.375(7) . ?
C47 C48 1.373(7) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Zn1 O1 C6 -1.3(2) . . . . ?
O6 Zn1 O1 C6 97.0(2) . . . . ?
O5 Zn1 O1 C6 6.2(13) . . . . ?
N6 Zn1 O1 C6 -168.0(2) . . . . ?
O2 Zn1 O1 C6 -92.5(2) . . . . ?
N1 Zn1 O1 Zn2 172.1(2) . . . . ?
O6 Zn1 O1 Zn2 -89.6(2) . . . . ?
O5 Zn1 O1 Zn2 180(100) . . . . ?
N6 Zn1 O1 Zn2 5.4(2) . . . . ?
O2 Zn1 O1 Zn2 80.91(19) . . . . ?
N3 Zn2 O1 C6 -3.8(2) . . . . ?
N16 Zn2 O1 C6 169.8(2) . . . . ?
O4 Zn2 O1 C6 94.1(2) . . . . ?
O7 Zn2 O1 C6 -102.1(2) . . . . ?
N5 Zn2 O1 C6 -1.1(4) . . . . ?
N3 Zn2 O1 Zn1 -177.4(2) . . . . ?
N16 Zn2 O1 Zn1 -3.8(2) . . . . ?
O4 Zn2 O1 Zn1 -79.52(19) . . . . ?
O7 Zn2 O1 Zn1 84.31(19) . . . . ?
N5 Zn2 O1 Zn1 -174.70(17) . . . . ?
N1 Zn1 O2 C18 -173.2(3) . . . . ?
O6 Zn1 O2 C18 0.8(8) . . . . ?
O5 Zn1 O2 C18 91.9(3) . . . . ?
N6 Zn1 O2 C18 -0.3(3) . . . . ?
O1 Zn1 O2 C18 -93.7(3) . . . . ?
N1 Zn1 O2 Zn3 4.42(19) . . . . ?
O6 Zn1 O2 Zn3 178.4(6) . . . . ?
O5 Zn1 O2 Zn3 -90.53(19) . . . . ?
N6 Zn1 O2 Zn3 177.3(2) . . . . ?
O1 Zn1 O2 Zn3 83.93(17) . . . . ?
O8 Zn3 O2 C18 -98.6(3) . . . . ?
O3 Zn3 O2 C18 100.0(3) . . . . ?
N8 Zn3 O2 C18 -1.5(3) . . . . ?
N11 Zn3 O2 C18 173.9(3) . . . . ?
N10 Zn3 O2 C18 -4.9(4) . . . . ?
O8 Zn3 O2 Zn1 83.82(19) . . . . ?
O3 Zn3 O2 Zn1 -77.55(18) . . . . ?
N8 Zn3 O2 Zn1 -179.1(2) . . . . ?
N11 Zn3 O2 Zn1 -3.7(2) . . . . ?
N10 Zn3 O2 Zn1 177.53(18) . . . . ?
O8 Zn3 O3 C30 75.9(4) . . . . ?
N8 Zn3 O3 C30 -158.7(3) . . . . ?
N11 Zn3 O3 C30 9.8(3) . . . . ?
N10 Zn3 O3 C30 -82.2(3) . . . . ?
O2 Zn3 O3 C30 131.0(3) . . . . ?
O8 Zn3 O3 Zn4 -126.9(2) . . . . ?
N8 Zn3 O3 Zn4 -1.4(2) . . . . ?
N11 Zn3 O3 Zn4 167.0(2) . . . . ?
N10 Zn3 O3 Zn4 75.04(19) . . . . ?
O2 Zn3 O3 Zn4 -71.77(18) . . . . ?
N13 Zn4 O3 C30 -6.7(2) . . . . ?
N18 Zn4 O3 C30 159.3(2) . . . . ?
O4 Zn4 O3 C30 -122.5(2) . . . . ?
N15 Zn4 O3 C30 -10.3(4) . . . . ?
N20 Zn4 O3 C30 89.5(2) . . . . ?
N13 Zn4 O3 Zn3 -164.9(2) . . . . ?
N18 Zn4 O3 Zn3 1.1(2) . . . . ?
O4 Zn4 O3 Zn3 79.33(19) . . . . ?
N15 Zn4 O3 Zn3 -168.45(18) . . . . ?
N20 Zn4 O3 Zn3 -68.64(19) . . . . ?
N3 Zn2 O4 C42 -162.8(3) . . . . ?
N16 Zn2 O4 C42 6.9(3) . . . . ?
O7 Zn2 O4 C42 44.3(5) . . . . ?
O1 Zn2 O4 C42 122.9(3) . . . . ?
N5 Zn2 O4 C42 -87.6(3) . . . . ?
N3 Zn2 O4 Zn4 3.4(2) . . . . ?
N16 Zn2 O4 Zn4 173.1(2) . . . . ?
O7 Zn2 O4 Zn4 -149.5(3) . . . . ?
O1 Zn2 O4 Zn4 -70.87(19) . . . . ?
N5 Zn2 O4 Zn4 78.7(2) . . . . ?
N13 Zn4 O4 C42 163.3(2) . . . . ?
N18 Zn4 O4 C42 -6.9(2) . . . . ?
N15 Zn4 O4 C42 90.1(3) . . . . ?
O3 Zn4 O4 C42 -118.2(2) . . . . ?
N20 Zn4 O4 C42 -17.8(4) . . . . ?
N13 Zn4 O4 Zn2 -3.3(2) . . . . ?
N18 Zn4 O4 Zn2 -173.5(2) . . . . ?
N15 Zn4 O4 Zn2 -76.5(2) . . . . ?
O3 Zn4 O4 Zn2 75.2(2) . . . . ?
N20 Zn4 O4 Zn2 175.58(17) . . . . ?
O6 Zn1 N1 C5 -85.8(3) . . . . ?
O5 Zn1 N1 C5 -177.5(3) . . . . ?
N6 Zn1 N1 C5 65.3(6) . . . . ?
O1 Zn1 N1 C5 1.8(3) . . . . ?
O2 Zn1 N1 C5 93.2(3) . . . . ?
O6 Zn1 N1 C1 91.3(4) . . . . ?
O5 Zn1 N1 C1 -0.4(4) . . . . ?
N6 Zn1 N1 C1 -117.6(5) . . . . ?
O1 Zn1 N1 C1 178.9(4) . . . . ?
O2 Zn1 N1 C1 -89.7(4) . . . . ?
C6 N2 N3 C7 -174.8(3) . . . . ?
C6 N2 N3 Zn2 -1.1(4) . . . . ?
N16 Zn2 N3 C7 27.0(8) . . . . ?
O4 Zn2 N3 C7 91.2(3) . . . . ?
O7 Zn2 N3 C7 -96.3(3) . . . . ?
O1 Zn2 N3 C7 176.0(3) . . . . ?
N5 Zn2 N3 C7 -2.5(3) . . . . ?
N16 Zn2 N3 N2 -146.3(6) . . . . ?
O4 Zn2 N3 N2 -82.1(3) . . . . ?
O7 Zn2 N3 N2 90.4(3) . . . . ?
O1 Zn2 N3 N2 2.7(2) . . . . ?
N5 Zn2 N3 N2 -175.9(3) . . . . ?
N3 Zn2 N5 C12 176.1(4) . . . . ?
N16 Zn2 N5 C12 1.7(4) . . . . ?
O4 Zn2 N5 C12 80.5(3) . . . . ?
O7 Zn2 N5 C12 -87.2(3) . . . . ?
O1 Zn2 N5 C12 173.4(3) . . . . ?
N3 Zn2 N5 C8 2.5(3) . . . . ?
N16 Zn2 N5 C8 -171.9(3) . . . . ?
O4 Zn2 N5 C8 -93.1(3) . . . . ?
O7 Zn2 N5 C8 99.2(3) . . . . ?
O1 Zn2 N5 C8 -0.2(4) . . . . ?
N1 Zn1 N6 C13 -152.1(4) . . . . ?
O6 Zn1 N6 C13 -0.9(3) . . . . ?
O5 Zn1 N6 C13 90.3(3) . . . . ?
O1 Zn1 N6 C13 -90.3(3) . . . . ?
O2 Zn1 N6 C13 179.0(3) . . . . ?
N1 Zn1 N6 C17 29.9(6) . . . . ?
O6 Zn1 N6 C17 -178.8(3) . . . . ?
O5 Zn1 N6 C17 -87.7(3) . . . . ?
O1 Zn1 N6 C17 91.8(3) . . . . ?
O2 Zn1 N6 C17 1.0(3) . . . . ?
C18 N7 N8 C19 178.3(3) . . . . ?
C18 N7 N8 Zn3 -0.8(4) . . . . ?
O8 Zn3 N8 C19 -97.1(3) . . . . ?
O3 Zn3 N8 C19 101.3(3) . . . . ?
N11 Zn3 N8 C19 22.5(8) . . . . ?
N10 Zn3 N8 C19 0.2(3) . . . . ?
O2 Zn3 N8 C19 -177.9(3) . . . . ?
O8 Zn3 N8 N7 82.0(3) . . . . ?
O3 Zn3 N8 N7 -79.6(3) . . . . ?
N11 Zn3 N8 N7 -158.3(5) . . . . ?
N10 Zn3 N8 N7 179.3(3) . . . . ?
O2 Zn3 N8 N7 1.2(2) . . . . ?
O8 Zn3 N10 C24 -86.3(4) . . . . ?
O3 Zn3 N10 C24 85.3(4) . . . . ?
N8 Zn3 N10 C24 -178.7(4) . . . . ?
N11 Zn3 N10 C24 5.7(4) . . . . ?
O2 Zn3 N10 C24 -175.4(3) . . . . ?
O8 Zn3 N10 C20 91.8(3) . . . . ?
O3 Zn3 N10 C20 -96.6(3) . . . . ?
N8 Zn3 N10 C20 -0.5(3) . . . . ?
N11 Zn3 N10 C20 -176.2(3) . . . . ?
O2 Zn3 N10 C20 2.7(4) . . . . ?
O8 Zn3 N11 C29 -170.1(3) . . . . ?
O3 Zn3 N11 C29 -10.8(3) . . . . ?
N8 Zn3 N11 C29 70.0(7) . . . . ?
N10 Zn3 N11 C29 91.6(3) . . . . ?
O2 Zn3 N11 C29 -87.7(3) . . . . ?
O8 Zn3 N11 C25 20.7(4) . . . . ?
O3 Zn3 N11 C25 -180.0(4) . . . . ?
N8 Zn3 N11 C25 -99.1(7) . . . . ?
N10 Zn3 N11 C25 -77.5(4) . . . . ?
O2 Zn3 N11 C25 103.2(4) . . . . ?
C30 N12 N13 C31 -177.8(3) . . . . ?
C30 N12 N13 Zn4 -5.2(4) . . . . ?
N18 Zn4 N13 C31 55.8(6) . . . . ?
O4 Zn4 N13 C31 -85.8(3) . . . . ?
N15 Zn4 N13 C31 -3.3(3) . . . . ?
O3 Zn4 N13 C31 178.6(3) . . . . ?
N20 Zn4 N13 C31 94.7(3) . . . . ?
N18 Zn4 N13 N12 -116.3(5) . . . . ?
O4 Zn4 N13 N12 102.1(3) . . . . ?
N15 Zn4 N13 N12 -175.3(3) . . . . ?
O3 Zn4 N13 N12 6.6(3) . . . . ?
N20 Zn4 N13 N12 -77.3(3) . . . . ?
N13 Zn4 N15 C36 -178.4(4) . . . . ?
N18 Zn4 N15 C36 14.8(4) . . . . ?
O4 Zn4 N15 C36 -59.8(3) . . . . ?
O3 Zn4 N15 C36 -174.9(3) . . . . ?
N20 Zn4 N15 C36 89.0(4) . . . . ?
N13 Zn4 N15 C32 3.4(3) . . . . ?
N18 Zn4 N15 C32 -163.4(3) . . . . ?
O4 Zn4 N15 C32 122.1(3) . . . . ?
O3 Zn4 N15 C32 7.0(4) . . . . ?
N20 Zn4 N15 C32 -89.1(3) . . . . ?
N3 Zn2 N16 C41 55.2(7) . . . . ?
O4 Zn2 N16 C41 -10.6(3) . . . . ?
O7 Zn2 N16 C41 179.3(3) . . . . ?
O1 Zn2 N16 C41 -91.6(3) . . . . ?
N5 Zn2 N16 C41 83.8(3) . . . . ?
N3 Zn2 N16 C37 -112.4(7) . . . . ?
O4 Zn2 N16 C37 -178.2(3) . . . . ?
O7 Zn2 N16 C37 11.7(3) . . . . ?
O1 Zn2 N16 C37 100.8(3) . . . . ?
N5 Zn2 N16 C37 -83.8(3) . . . . ?
C42 N17 N18 C43 178.9(3) . . . . ?
C42 N17 N18 Zn4 -4.8(4) . . . . ?
N13 Zn4 N18 C43 37.2(7) . . . . ?
O4 Zn4 N18 C43 -177.5(3) . . . . ?
N15 Zn4 N18 C43 93.7(3) . . . . ?
O3 Zn4 N18 C43 -81.0(3) . . . . ?
N20 Zn4 N18 C43 -3.6(3) . . . . ?
N13 Zn4 N18 N17 -138.7(4) . . . . ?
O4 Zn4 N18 N17 6.5(3) . . . . ?
N15 Zn4 N18 N17 -82.2(3) . . . . ?
O3 Zn4 N18 N17 103.1(3) . . . . ?
N20 Zn4 N18 N17 -179.5(3) . . . . ?
N13 Zn4 N20 C48 12.4(4) . . . . ?
N18 Zn4 N20 C48 -177.6(4) . . . . ?
O4 Zn4 N20 C48 -166.6(3) . . . . ?
N15 Zn4 N20 C48 87.8(4) . . . . ?
O3 Zn4 N20 C48 -61.5(4) . . . . ?
N13 Zn4 N20 C44 -166.2(3) . . . . ?
N18 Zn4 N20 C44 3.8(3) . . . . ?
O4 Zn4 N20 C44 14.8(4) . . . . ?
N15 Zn4 N20 C44 -90.8(3) . . . . ?
O3 Zn4 N20 C44 119.9(3) . . . . ?
O15 O16 N23 O17 173.8(18) . . . . ?
O16 O15 N23 O17 -174.6(15) . . . . ?
C5 N1 C1 C2 -0.9(6) . . . . ?
Zn1 N1 C1 C2 -177.9(3) . . . . ?
N1 C1 C2 C3 0.9(7) . . . . ?
C1 C2 C3 C4 -0.9(7) . . . . ?
C2 C3 C4 C5 0.9(6) . . . . ?
C1 N1 C5 C4 1.0(6) . . . . ?
Zn1 N1 C5 C4 178.4(3) . . . . ?
C1 N1 C5 C6 -179.3(4) . . . . ?
Zn1 N1 C5 C6 -1.9(4) . . . . ?
C3 C4 C5 N1 -1.0(6) . . . . ?
C3 C4 C5 C6 179.3(4) . . . . ?
Zn1 O1 C6 N2 -179.3(3) . . . . ?
Zn2 O1 C6 N2 5.3(5) . . . . ?
Zn1 O1 C6 C5 0.7(4) . . . . ?
Zn2 O1 C6 C5 -174.7(3) . . . . ?
N3 N2 C6 O1 -3.2(5) . . . . ?
N3 N2 C6 C5 176.8(3) . . . . ?
N1 C5 C6 O1 0.8(5) . . . . ?
C4 C5 C6 O1 -179.5(4) . . . . ?
N1 C5 C6 N2 -179.2(3) . . . . ?
C4 C5 C6 N2 0.5(5) . . . . ?
N2 N3 C7 N4 -2.0(6) . . . . ?
Zn2 N3 C7 N4 -175.5(3) . . . . ?
N2 N3 C7 C8 175.5(3) . . . . ?
Zn2 N3 C7 C8 2.1(5) . . . . ?
C12 N5 C8 C9 1.6(6) . . . . ?
Zn2 N5 C8 C9 176.0(3) . . . . ?
C12 N5 C8 C7 -176.8(3) . . . . ?
Zn2 N5 C8 C7 -2.3(4) . . . . ?
N3 C7 C8 N5 0.5(5) . . . . ?
N4 C7 C8 N5 178.1(4) . . . . ?
N3 C7 C8 C9 -177.8(4) . . . . ?
N4 C7 C8 C9 -0.2(6) . . . . ?
N5 C8 C9 C10 -1.1(6) . . . . ?
C7 C8 C9 C10 177.1(4) . . . . ?
C8 C9 C10 C11 -0.7(6) . . . . ?
C9 C10 C11 C12 1.9(7) . . . . ?
C8 N5 C12 C11 -0.3(6) . . . . ?
Zn2 N5 C12 C11 -173.7(3) . . . . ?
C10 C11 C12 N5 -1.4(7) . . . . ?
C17 N6 C13 C14 -0.1(6) . . . . ?
Zn1 N6 C13 C14 -178.1(3) . . . . ?
N6 C13 C14 C15 0.1(7) . . . . ?
C13 C14 C15 C16 0.1(7) . . . . ?
C14 C15 C16 C17 -0.4(7) . . . . ?
C13 N6 C17 C16 -0.1(6) . . . . ?
Zn1 N6 C17 C16 178.0(3) . . . . ?
C13 N6 C17 C18 -179.5(3) . . . . ?
Zn1 N6 C17 C18 -1.5(4) . . . . ?
C15 C16 C17 N6 0.3(7) . . . . ?
C15 C16 C17 C18 179.7(4) . . . . ?
Zn1 O2 C18 N7 179.9(3) . . . . ?
Zn3 O2 C18 N7 1.7(5) . . . . ?
Zn1 O2 C18 C17 -0.4(4) . . . . ?
Zn3 O2 C18 C17 -178.5(3) . . . . ?
N8 N7 C18 O2 -0.8(5) . . . . ?
N8 N7 C18 C17 179.5(3) . . . . ?
N6 C17 C18 O2 1.2(5) . . . . ?
C16 C17 C18 O2 -178.2(4) . . . . ?
N6 C17 C18 N7 -179.0(3) . . . . ?
C16 C17 C18 N7 1.6(6) . . . . ?
N7 N8 C19 N9 0.3(6) . . . . ?
Zn3 N8 C19 N9 179.4(3) . . . . ?
N7 N8 C19 C20 -178.9(3) . . . . ?
Zn3 N8 C19 C20 0.2(5) . . . . ?
C24 N10 C20 C21 0.4(6) . . . . ?
Zn3 N10 C20 C21 -177.9(3) . . . . ?
C24 N10 C20 C19 179.2(4) . . . . ?
Zn3 N10 C20 C19 0.8(4) . . . . ?
N8 C19 C20 N10 -0.7(5) . . . . ?
N9 C19 C20 N10 -180.0(4) . . . . ?
N8 C19 C20 C21 178.1(4) . . . . ?
N9 C19 C20 C21 -1.2(6) . . . . ?
N10 C20 C21 C22 -0.4(7) . . . . ?
C19 C20 C21 C22 -179.0(4) . . . . ?
C20 C21 C22 C23 -0.1(8) . . . . ?
C21 C22 C23 C24 0.5(8) . . . . ?
C20 N10 C24 C23 0.0(7) . . . . ?
Zn3 N10 C24 C23 178.1(4) . . . . ?
C22 C23 C24 N10 -0.5(8) . . . . ?
C29 N11 C25 C26 0.3(7) . . . . ?
Zn3 N11 C25 C26 168.8(3) . . . . ?
N11 C25 C26 C27 -1.1(7) . . . . ?
C25 C26 C27 C28 1.3(7) . . . . ?
C26 C27 C28 C29 -0.8(7) . . . . ?
C25 N11 C29 C28 0.2(6) . . . . ?
Zn3 N11 C29 C28 -169.9(3) . . . . ?
C25 N11 C29 C30 -179.6(4) . . . . ?
Zn3 N11 C29 C30 10.2(4) . . . . ?
C27 C28 C29 N11 0.0(6) . . . . ?
C27 C28 C29 C30 179.9(4) . . . . ?
Zn3 O3 C30 N12 170.4(3) . . . . ?
Zn4 O3 C30 N12 7.1(5) . . . . ?
Zn3 O3 C30 C29 -7.5(4) . . . . ?
Zn4 O3 C30 C29 -170.8(3) . . . . ?
N13 N12 C30 O3 -2.1(6) . . . . ?
N13 N12 C30 C29 175.8(3) . . . . ?
N11 C29 C30 O3 -2.0(5) . . . . ?
C28 C29 C30 O3 178.1(4) . . . . ?
N11 C29 C30 N12 179.9(3) . . . . ?
C28 C29 C30 N12 0.0(6) . . . . ?
N12 N13 C31 N14 -3.4(6) . . . . ?
Zn4 N13 C31 N14 -175.8(3) . . . . ?
N12 N13 C31 C32 174.9(3) . . . . ?
Zn4 N13 C31 C32 2.5(5) . . . . ?
C36 N15 C32 C33 -1.4(6) . . . . ?
Zn4 N15 C32 C33 176.9(3) . . . . ?
C36 N15 C32 C31 178.4(3) . . . . ?
Zn4 N15 C32 C31 -3.2(4) . . . . ?
N13 C31 C32 N15 0.8(5) . . . . ?
N14 C31 C32 N15 179.2(4) . . . . ?
N13 C31 C32 C33 -179.4(4) . . . . ?
N14 C31 C32 C33 -1.0(6) . . . . ?
N15 C32 C33 C34 1.5(6) . . . . ?
C31 C32 C33 C34 -178.3(4) . . . . ?
C32 C33 C34 C35 -0.3(7) . . . . ?
C33 C34 C35 C36 -0.9(7) . . . . ?
C32 N15 C36 C35 0.1(6) . . . . ?
Zn4 N15 C36 C35 -178.0(3) . . . . ?
C34 C35 C36 N15 1.0(7) . . . . ?
C41 N16 C37 C38 0.4(6) . . . . ?
Zn2 N16 C37 C38 167.5(3) . . . . ?
N16 C37 C38 C39 -2.0(7) . . . . ?
C37 C38 C39 C40 1.9(7) . . . . ?
C38 C39 C40 C41 -0.3(7) . . . . ?
C37 N16 C41 C40 1.4(6) . . . . ?
Zn2 N16 C41 C40 -167.5(3) . . . . ?
C37 N16 C41 C42 -178.6(3) . . . . ?
Zn2 N16 C41 C42 12.5(4) . . . . ?
C39 C40 C41 N16 -1.4(6) . . . . ?
C39 C40 C41 C42 178.5(4) . . . . ?
Zn2 O4 C42 N17 177.5(3) . . . . ?
Zn4 O4 C42 N17 7.6(5) . . . . ?
Zn2 O4 C42 C41 -2.4(4) . . . . ?
Zn4 O4 C42 C41 -172.3(3) . . . . ?
N18 N17 C42 O4 -2.5(5) . . . . ?
N18 N17 C42 C41 177.4(3) . . . . ?
N16 C41 C42 O4 -6.9(5) . . . . ?
C40 C41 C42 O4 173.2(4) . . . . ?
N16 C41 C42 N17 173.2(3) . . . . ?
C40 C41 C42 N17 -6.8(6) . . . . ?
N17 N18 C43 N19 -0.2(6) . . . . ?
Zn4 N18 C43 N19 -176.3(3) . . . . ?
N17 N18 C43 C44 178.8(3) . . . . ?
Zn4 N18 C43 C44 2.7(5) . . . . ?
C48 N20 C44 C45 -2.3(6) . . . . ?
Zn4 N20 C44 C45 176.5(3) . . . . ?
C48 N20 C44 C43 177.5(4) . . . . ?
Zn4 N20 C44 C43 -3.8(4) . . . . ?
N18 C43 C44 N20 1.2(5) . . . . ?
N19 C43 C44 N20 -179.7(4) . . . . ?
N18 C43 C44 C45 -179.1(4) . . . . ?
N19 C43 C44 C45 0.0(6) . . . . ?
N20 C44 C45 C46 2.9(6) . . . . ?
C43 C44 C45 C46 -176.8(4) . . . . ?
C44 C45 C46 C47 -1.9(7) . . . . ?
C45 C46 C47 C48 0.3(7) . . . . ?
C44 N20 C48 C47 0.6(6) . . . . ?
Zn4 N20 C48 C47 -177.9(3) . . . . ?
C46 C47 C48 N20 0.4(7) . . . . ?
