#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:33:37 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178816 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/70/4107003.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_4107003
loop_
_publ_author_name
'Koki Ikemoto'
'Yasuhide Inokuma'
'Makoto Fujita'
_publ_contact_author             'Makoto Fujita'
_publ_contact_author_email       mfujita@appchem.t.u-tokyo.ac.jp
_publ_section_title
;
 Diels-Alder via Molecular Recognition in a Crystalline Molecular Flask
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16806
_journal_page_last               16808
_journal_paper_doi               10.1021/ja2079064
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C64 H47 I6 N13 O3 Zn3'
_chemical_formula_weight         2003.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.249(6)
_cell_length_b                   13.798(3)
_cell_length_c                   44.834(10)
_cell_measurement_reflns_used    8536
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      22.70
_cell_measurement_theta_min      2.29
_cell_volume                     16857(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            147173
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    3.089
_exptl_absorpt_correction_T_max  0.8864
_exptl_absorpt_correction_T_min  0.6218
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_description       prism
_exptl_crystal_F_000             7632
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         2.356
_refine_diff_density_min         -2.504
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.276
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1002
_refine_ls_number_reflns         14366
_refine_ls_number_restraints     848
_refine_ls_restrained_S_all      1.260
_refine_ls_R_factor_all          0.1300
_refine_ls_R_factor_gt           0.0986
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3159
_refine_ls_wR_factor_ref         0.3358
_reflns_number_gt                9863
_reflns_number_total             14366
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja2079064_si_004.cif
_cod_data_source_block           pbca
_cod_original_cell_volume        16857(7)
_cod_database_code               4107003
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -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
C1X C 0.2540(7) 3.7261(11) 0.1746(5) 0.082(8) Uani 0.585(15) 1 d PDU A 1
C2X C 0.2066(9) 3.7347(12) 0.1847(6) 0.106(10) Uani 0.585(15) 1 d PDU A 1
H2XA H 0.2012 3.7534 0.2048 0.128 Uiso 0.585(15) 1 calc PR A 1
C3X C 0.1665(9) 3.7172(15) 0.1668(7) 0.137(12) Uani 0.585(15) 1 d PDU A 1
C4X C 0.1755(10) 3.687(3) 0.1373(7) 0.121(12) Uani 0.585(15) 1 d PDU A 1
H4XA H 0.1487 3.6698 0.1248 0.145 Uiso 0.585(15) 1 calc PR A 1
C5X C 0.2231(11) 3.682(2) 0.1264(6) 0.131(12) Uani 0.585(15) 1 d PDU A 1
H5XA H 0.2286 3.6650 0.1061 0.157 Uiso 0.585(15) 1 calc PR A 1
C6X C 0.2643(8) 3.702(2) 0.1455(6) 0.101(9) Uani 0.585(15) 1 d PDU A 1
C7X C 0.3146(8) 3.694(2) 0.1367(5) 0.097(9) Uani 0.585(15) 1 d PDU A 1
C8X C 0.3286(9) 3.6663(18) 0.1079(5) 0.085(8) Uani 0.585(15) 1 d PDU A 1
H8XA H 0.3037 3.6537 0.0936 0.102 Uiso 0.585(15) 1 calc PR A 1
C9X C 0.3773(10) 3.6564(18) 0.0993(5) 0.079(8) Uani 0.585(15) 1 d PDU A 1
H9XA H 0.3848 3.6379 0.0794 0.095 Uiso 0.585(15) 1 calc PR A 1
C10X C 0.4151(9) 3.6735(16) 0.1194(6) 0.086(8) Uani 0.585(15) 1 d PDU A 1
H10B H 0.4486 3.6676 0.1137 0.103 Uiso 0.585(15) 1 calc PR A 1
C11X C 0.4019(9) 3.700(2) 0.1489(6) 0.108(10) Uani 0.585(15) 1 d PDU A 1
H11B H 0.4271 3.7126 0.1630 0.129 Uiso 0.585(15) 1 calc PR A 1
C12X C 0.3526(8) 3.708(2) 0.1580(5) 0.085(8) Uani 0.585(15) 1 d PDU A 1
C13X C 0.3374(9) 3.734(2) 0.1882(4) 0.088(8) Uani 0.585(15) 1 d PDU A 1
C14X C 0.3745(9) 3.748(3) 0.2103(6) 0.117(11) Uani 0.585(15) 1 d PDU A 1
H14B H 0.4077 3.7325 0.2059 0.140 Uiso 0.585(15) 1 calc PR A 1
C15X C 0.3619(11) 3.784(3) 0.2380(6) 0.117(11) Uani 0.585(15) 1 d PDU A 1
H15B H 0.3865 3.7997 0.2523 0.141 Uiso 0.585(15) 1 calc PR A 1
C16X C 0.3120(11) 3.796(2) 0.2447(5) 0.099(9) Uani 0.585(15) 1 d PDU A 1
H16A H 0.3038 3.8226 0.2637 0.119 Uiso 0.585(15) 1 calc PR A 1
C17X C 0.2744(9) 3.7737(15) 0.2258(5) 0.082(8) Uani 0.585(15) 1 d PDU A 1
H17A H 0.2411 3.7764 0.2318 0.098 Uiso 0.585(15) 1 calc PR A 1
C18X C 0.2889(9) 3.745(2) 0.1952(5) 0.095(8) Uani 0.585(15) 1 d PDU A 1
C19X C 0.1170(9) 3.723(3) 0.1791(9) 0.179(14) Uani 0.585(15) 1 d PDU A 1
H19B H 0.1170 3.7429 0.1994 0.215 Uiso 0.585(15) 1 calc PR A 1
C20X C 0.0733(10) 3.708(3) 0.1692(11) 0.191(15) Uani 0.585(15) 1 d PDU A 1
H20B H 0.0700 3.6803 0.1499 0.229 Uiso 0.585(15) 1 calc PR A 1
C21X C 0.0277(12) 3.730(3) 0.1860(11) 0.194(16) Uani 0.585(15) 1 d PDU A 1
H21A H 0.0285 3.7599 0.2051 0.233 Uiso 0.585(15) 1 calc PR A 1
C22X C -0.0145(13) 3.706(4) 0.1727(14) 0.199(18) Uani 0.585(15) 1 d PDU A 1
H22B H -0.0141 3.6766 0.1535 0.238 Uiso 0.585(15) 1 calc PR A 1
H22C H -0.0449 3.7188 0.1823 0.238 Uiso 0.585(15) 1 calc PR A 1
C1Y C 0.2481(12) 3.7246(18) 0.1812(7) 0.134(15) Uani 0.415(15) 1 d PDU A 2
C2Y C 0.2069(15) 3.735(2) 0.2007(8) 0.178(19) Uani 0.415(15) 1 d PDU A 2
H2YA H 0.2128 3.7514 0.2209 0.214 Uiso 0.415(15) 1 calc PR A 2
C3Y C 0.1591(14) 3.721(2) 0.1916(10) 0.204(18) Uani 0.415(15) 1 d PDU A 2
C4Y C 0.1512(13) 3.691(4) 0.1610(10) 0.173(19) Uani 0.415(15) 1 d PDU A 2
H4YA H 0.1193 3.6740 0.1541 0.207 Uiso 0.415(15) 1 calc PR A 2
C5Y C 0.1910(14) 3.686(4) 0.1420(8) 0.110(15) Uani 0.415(15) 1 d PDU A 2
H5YA H 0.1853 3.6699 0.1217 0.132 Uiso 0.415(15) 1 calc PR A 2
C6Y C 0.2382(11) 3.704(3) 0.1508(7) 0.094(11) Uani 0.415(15) 1 d PDU A 2
C7Y C 0.2756(12) 3.687(3) 0.1300(6) 0.095(11) Uani 0.415(15) 1 d PDU A 2
C8Y C 0.2638(13) 3.669(3) 0.0997(7) 0.096(12) Uani 0.415(15) 1 d PDU A 2
H8YA H 0.2308 3.6708 0.0929 0.115 Uiso 0.415(15) 1 calc PR A 2
C9Y C 0.3031(17) 3.649(4) 0.0802(7) 0.134(15) Uani 0.415(15) 1 d PDU A 2
H9YA H 0.2964 3.6277 0.0605 0.160 Uiso 0.415(15) 1 calc PR A 2
C10Y C 0.3515(16) 3.660(4) 0.0894(9) 0.140(17) Uani 0.415(15) 1 d PDU A 2
H10C H 0.3773 3.6520 0.0754 0.168 Uiso 0.415(15) 1 calc PR A 2
C11Y C 0.3627(12) 3.683(4) 0.1189(10) 0.153(17) Uani 0.415(15) 1 d PDU A 2
H11C H 0.3958 3.6880 0.1254 0.183 Uiso 0.415(15) 1 calc PR A 2
C12Y C 0.3241(13) 3.699(4) 0.1386(7) 0.150(16) Uani 0.415(15) 1 d PDU A 2
C13Y C 0.3346(13) 3.725(4) 0.1683(8) 0.184(17) Uani 0.415(15) 1 d PDU A 2
C14Y C 0.3844(14) 3.738(4) 0.1751(12) 0.21(2) Uani 0.415(15) 1 d PDU A 2
H14C H 0.4088 3.7323 0.1601 0.252 Uiso 0.415(15) 1 calc PR A 2
C15Y C 0.3975(17) 3.761(5) 0.2049(14) 0.22(2) Uani 0.415(15) 1 d PDU A 2
H15C H 0.4309 3.7686 0.2103 0.258 Uiso 0.415(15) 1 calc PR A 2
C16Y C 0.360(2) 3.772(5) 0.2260(11) 0.19(2) Uani 0.415(15) 1 d PDU A 2
H16B H 0.3691 3.7840 0.2461 0.231 Uiso 0.415(15) 1 calc PR A 2
C17Y C 0.311(2) 3.764(4) 0.2185(8) 0.152(18) Uani 0.415(15) 1 d PDU A 2
H17B H 0.2861 3.7756 0.2331 0.183 Uiso 0.415(15) 1 calc PR A 2
C18Y C 0.2981(13) 3.740(4) 0.1884(8) 0.145(16) Uani 0.415(15) 1 d PDU A 2
C19Y C 0.1141(17) 3.732(4) 0.2091(12) 0.23(2) Uani 0.415(15) 1 d PDU A 2
H19C H 0.0866 3.7261 0.1962 0.277 Uiso 0.415(15) 1 calc PR A 2
C20Y C 0.099(2) 3.747(4) 0.2353(12) 0.23(2) Uani 0.415(15) 1 d PDU A 2
H20C H 0.1254 3.7623 0.2481 0.279 Uiso 0.415(15) 1 calc PR A 2
C21Y C 0.054(2) 3.747(5) 0.2514(13) 0.22(2) Uani 0.415(15) 1 d PDU A 2
H21B H 0.0566 3.7604 0.2722 0.269 Uiso 0.415(15) 1 calc PR A 2
C22Y C 0.010(2) 3.731(5) 0.241(2) 0.22(3) Uani 0.415(15) 1 d PDU A 2
H22D H 0.0052 3.7178 0.2200 0.262 Uiso 0.415(15) 1 calc PR A 2
H22E H -0.0181 3.7334 0.2535 0.262 Uiso 0.415(15) 1 calc PR A 2
C1A C -0.0166(10) 3.4819(13) 0.2921(6) 0.137(8) Uani 1 1 d DU . .
H1AA H -0.0147 3.4809 0.3133 0.164 Uiso 1 1 calc R . .
C2A C 0.0224(10) 3.4779(12) 0.2725(6) 0.136(7) Uani 1 1 d DU . .
C3A C -0.0601(11) 3.4880(14) 0.2747(6) 0.134(8) Uani 1 1 d DU . .
C4A C 0.0047(10) 3.4921(19) 0.2410(5) 0.135(8) Uani 1 1 d DU . .
C5A C -0.0789(11) 3.482(2) 0.2181(6) 0.154(10) Uani 1 1 d DU . .
H5AA H -0.0609 3.4856 0.1992 0.231 Uiso 1 1 calc R . .
H5AB H -0.1032 3.5345 0.2189 0.231 Uiso 1 1 calc R . .
H5AC H -0.0957 3.4195 0.2195 0.231 Uiso 1 1 calc R . .
C6A C 0.0861(10) 3.466(2) 0.3083(7) 0.151(10) Uani 1 1 d DU . .
H6AA H 0.1219 3.4603 0.3092 0.227 Uiso 1 1 calc R . .
H6AB H 0.0710 3.4109 0.3185 0.227 Uiso 1 1 calc R . .
H6AC H 0.0759 3.5264 0.3182 0.227 Uiso 1 1 calc R . .
N1A N -0.0464(8) 3.4918(16) 0.2417(5) 0.133(6) Uani 1 1 d DU . .
O1A O -0.0993(6) 3.4910(13) 0.2822(4) 0.145(6) Uani 1 1 d DU . .
O2A O 0.0313(9) 3.4797(19) 0.2214(5) 0.204(9) Uani 1 1 d DU . .
O3A O 0.0702(7) 3.4678(13) 0.2771(5) 0.144(6) Uani 1 1 d DU . .
Zn1 Zn -0.02770(5) 0.37979(11) 0.08698(4) 0.0525(4) Uani 1 1 d . . .
Zn2 Zn 0.45626(6) 0.35246(12) 0.08557(4) 0.0544(4) Uani 1 1 d . . .
Zn3 Zn 0.25603(6) 0.32052(10) -0.18039(3) 0.0466(4) Uani 1 1 d . . .
I1 I -0.00646(4) 0.29932(7) 0.03699(3) 0.0730(4) Uani 1 1 d . . .
I2 I -0.07780(5) 0.29738(10) 0.12680(4) 0.1104(6) Uani 1 1 d . . .
I3 I 0.52350(4) 0.44071(12) 0.11397(3) 0.0945(5) Uani 1 1 d . . .
I4 I 0.44274(6) 0.17024(9) 0.08017(4) 0.1137(6) Uani 1 1 d . . .
I5 I 0.30375(4) 0.16471(7) -0.18945(3) 0.0701(4) Uani 1 1 d . . .
I6 I 0.16422(4) 0.30922(9) -0.16952(2) 0.0734(4) Uani 1 1 d . . .
C1 C 0.0802(5) 0.4132(11) 0.0929(3) 0.054(3) Uani 1 1 d . . .
H1A H 0.0796 0.4063 0.0718 0.065 Uiso 1 1 calc R . .
C2 C 0.1249(4) 0.4222(8) 0.1075(3) 0.047(3) Uani 1 1 d . . .
H2A H 0.1546 0.4125 0.0967 0.057 Uiso 1 1 calc R . .
C3 C 0.1268(4) 0.4449(8) 0.1372(3) 0.044(3) Uani 1 1 d . . .
C4 C 0.0831(5) 0.4526(9) 0.1522(3) 0.047(3) Uani 1 1 d . . .
H4A H 0.0826 0.4690 0.1728 0.057 Uiso 1 1 calc R . .
C5 C 0.0403(5) 0.4363(8) 0.1372(3) 0.052(3) Uani 1 1 d . . .
H5A H 0.0105 0.4411 0.1481 0.062 Uiso 1 1 calc R . .
C6 C 0.3914(4) 0.4256(9) 0.1324(2) 0.043(3) Uani 1 1 d . . .
H6A H 0.4221 0.4312 0.1422 0.051 Uiso 1 1 calc R . .
C7 C 0.3493(4) 0.4471(8) 0.1482(3) 0.041(3) Uani 1 1 d . . .
H7A H 0.3514 0.4676 0.1684 0.050 Uiso 1 1 calc R . .
C8 C 0.3038(4) 0.4384(8) 0.1343(2) 0.036(2) Uani 1 1 d . . .
C9 C 0.3032(4) 0.4071(10) 0.1041(2) 0.044(3) Uani 1 1 d . . .
H9A H 0.2734 0.3967 0.0935 0.053 Uiso 1 1 calc R . .
C10 C 0.3494(5) 0.3925(9) 0.0910(3) 0.046(3) Uani 1 1 d . . .
H10A H 0.3503 0.3772 0.0704 0.055 Uiso 1 1 calc R . .
C11 C 0.1891(5) 0.5894(9) 0.2693(3) 0.049(3) Uani 1 1 d . . .
H11A H 0.1613 0.6108 0.2803 0.058 Uiso 1 1 calc R . .
C12 C 0.1815(5) 0.5517(9) 0.2406(3) 0.046(3) Uani 1 1 d . . .
H12A H 0.1495 0.5473 0.2323 0.055 Uiso 1 1 calc R . .
C13 C 0.2228(5) 0.5208(8) 0.2246(2) 0.043(3) Uani 1 1 d . . .
C14 C 0.2681(4) 0.5291(8) 0.2390(3) 0.041(3) Uani 1 1 d . . .
H14A H 0.2970 0.5094 0.2288 0.049 Uiso 1 1 calc R . .
C15 C 0.2718(5) 0.5641(8) 0.2667(3) 0.044(3) Uani 1 1 d . . .
H15A H 0.3034 0.5652 0.2757 0.053 Uiso 1 1 calc R . .
C16 C 0.1740(4) 0.4561(7) 0.1521(3) 0.038(3) Uani 1 1 d . . .
C17 C 0.2561(4) 0.4554(7) 0.1502(2) 0.035(2) Uani 1 1 d . . .
C18 C 0.2190(5) 0.4933(8) 0.1934(3) 0.041(3) Uani 1 1 d . . .
C19 C 0.4300(6) 0.3658(9) 0.0215(3) 0.061(4) Uani 1 1 d . . .
H19A H 0.4278 0.2974 0.0233 0.074 Uiso 1 1 calc R . .
C20 C 0.4134(6) 0.4072(9) -0.0056(3) 0.059(4) Uani 1 1 d . . .
H20A H 0.3987 0.3697 -0.0209 0.070 Uiso 1 1 calc R . .
C21 C 0.4203(4) 0.5063(9) -0.0082(3) 0.045(3) Uani 1 1 d . . .
C22 C 0.4413(5) 0.5597(9) 0.0142(2) 0.046(3) Uani 1 1 d . . .
H22A H 0.4461 0.6275 0.0120 0.055 Uiso 1 1 calc R . .
C23 C 0.4559(5) 0.5096(9) 0.0412(3) 0.052(3) Uani 1 1 d . . .
H23A H 0.4712 0.5445 0.0570 0.063 Uiso 1 1 calc R . .
C24 C 0.2902(6) 0.4940(10) -0.1484(3) 0.068(4) Uani 1 1 d . . .
H24A H 0.2741 0.5264 -0.1643 0.081 Uiso 1 1 calc R . .
C25 C 0.3132(7) 0.5500(9) -0.1255(3) 0.073(4) Uani 1 1 d U . .
H25A H 0.3126 0.6188 -0.1267 0.088 Uiso 1 1 calc R . .
C26 C 0.3359(5) 0.5064(9) -0.1019(3) 0.053(3) Uani 1 1 d . . .
C27 C 0.3334(7) 0.4070(9) -0.1021(4) 0.076(5) Uani 1 1 d . . .
H27A H 0.3458 0.3725 -0.0854 0.091 Uiso 1 1 calc R . .
C28 C 0.3137(6) 0.3556(9) -0.1254(4) 0.075(5) Uani 1 1 d . . .
H28A H 0.3162 0.2869 -0.1254 0.090 Uiso 1 1 calc R . .
C29 C 0.4491(5) 0.9478(11) -0.0497(3) 0.064(4) Uani 1 1 d . . .
H29A H 0.4677 0.9818 -0.0351 0.076 Uiso 1 1 calc R . .
C30 C 0.4320(6) 0.8563(9) -0.0437(3) 0.057(4) Uani 1 1 d . . .
H30A H 0.4355 0.8306 -0.0241 0.068 Uiso 1 1 calc R . .
C31 C 0.4089(5) 0.7991(9) -0.0662(3) 0.051(3) Uani 1 1 d . . .
C32 C 0.4015(6) 0.8471(10) -0.0938(4) 0.067(4) Uani 1 1 d . . .
H32A H 0.3851 0.8137 -0.1094 0.080 Uiso 1 1 calc R . .
C33 C 0.4170(5) 0.9396(9) -0.0986(3) 0.056(3) Uani 1 1 d . . .
H33A H 0.4119 0.9688 -0.1175 0.067 Uiso 1 1 calc R . .
C34 C 0.4022(5) 0.5599(9) -0.0342(3) 0.052(3) Uani 1 1 d . . .
C35 C 0.3602(5) 0.5598(10) -0.0786(2) 0.051(3) Uani 1 1 d . . .
C36 C 0.3952(5) 0.6961(10) -0.0617(3) 0.060(4) Uani 1 1 d . . .
N1 N 0.0373(4) 0.4139(6) 0.1082(2) 0.045(2) Uani 1 1 d . . .
N2 N 0.3912(3) 0.3986(7) 0.1052(2) 0.038(2) Uani 1 1 d . . .
N3 N 0.2349(4) 0.5970(7) 0.2823(2) 0.044(2) Uani 1 1 d . . .
N4 N 0.2150(3) 0.4425(6) 0.1361(2) 0.040(2) Uani 1 1 d . . .
N5 N 0.2609(3) 0.4784(7) 0.17937(19) 0.035(2) Uani 1 1 d . . .
N6 N 0.1744(3) 0.4840(7) 0.1814(2) 0.039(2) Uani 1 1 d . . .
N7 N 0.4478(3) 0.4128(9) 0.0440(2) 0.049(3) Uani 1 1 d . . .
N8 N 0.2909(4) 0.4006(7) -0.1481(2) 0.050(3) Uani 1 1 d . . .
N9 N 0.4395(4) 0.9903(8) -0.0768(2) 0.049(3) Uani 1 1 d . . .
N10 N 0.3775(4) 0.5061(7) -0.0549(2) 0.050(3) Uani 1 1 d . . .
N11 N 0.3677(4) 0.6547(8) -0.0824(2) 0.049(3) Uani 1 1 d . . .
N12 N 0.4134(5) 0.6547(8) -0.0375(2) 0.058(3) Uani 1 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'
I I -0.4742 1.8119 '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
C18X C1X C2X 115(2) . .
C18X C1X C6X 123.4(18) . .
C2X C1X C6X 121.7(17) . .
C1X C2X C3X 123(2) . .
C1X C2X H2XA 118.7 . .
C3X C2X H2XA 118.7 . .
C2X C3X C4X 117.5(17) . .
C2X C3X C19X 120(2) . .
C4X C3X C19X 122(2) . .
C5X C4X C3X 121(2) . .
C5X C4X H4XA 119.7 . .
C3X C4X H4XA 119.7 . .
C4X C5X C6X 120(2) . .
C4X C5X H5XA 119.8 . .
C6X C5X H5XA 119.8 . .
C1X C6X C7X 118.5(18) . .
C1X C6X C5X 116.9(17) . .
C7X C6X C5X 125(2) . .
C8X C7X C12X 117.3(17) . .
C8X C7X C6X 123(2) . .
C12X C7X C6X 120.0(17) . .
C9X C8X C7X 123.1(19) . .
C9X C8X H8XA 118.4 . .
C7X C8X H8XA 118.4 . .
C8X C9X C10X 120.7(18) . .
C8X C9X H9XA 119.7 . .
C10X C9X H9XA 119.7 . .
C9X C10X C11X 117.4(18) . .
C9X C10X H10B 121.3 . .
C11X C10X H10B 121.3 . .
C12X C11X C10X 122.3(19) . .
C12X C11X H11B 118.8 . .
C10X C11X H11B 118.8 . .
C11X C12X C7X 119.2(16) . .
C11X C12X C13X 124(2) . .
C7X C12X C13X 116.8(16) . .
C18X C13X C14X 120.7(17) . .
C18X C13X C12X 120.9(17) . .
C14X C13X C12X 118(2) . .
C15X C14X C13X 119.9(19) . .
C15X C14X H14B 120.0 . .
C13X C14X H14B 120.0 . .
C14X C15X C16X 118.4(19) . .
C14X C15X H15B 120.8 . .
C16X C15X H15B 120.8 . .
C17X C16X C15X 124.4(19) . .
C17X C16X H16A 117.8 . .
C15X C16X H16A 117.8 . .
C16X C17X C18X 116.0(18) . .
C16X C17X H17A 122.0 . .
C18X C17X H17A 122.0 . .
C1X C18X C13X 120.2(18) . .
C1X C18X C17X 120(2) . .
C13X C18X C17X 119.9(16) . .
C20X C19X C3X 136(3) . .
C20X C19X H19B 112.2 . .
C3X C19X H19B 112.2 . .
C19X C20X C21X 124(4) . .
C19X C20X H20B 117.8 . .
C21X C20X H20B 117.8 . .
C22X C21X C20X 116(3) . .
C22X C21X H21A 121.9 . .
C20X C21X H21A 121.9 . .
C21X C22X H22B 120.0 . .
C21X C22X H22C 120.0 . .
H22B C22X H22C 120.0 . .
C18Y C1Y C6Y 116(2) . .
C18Y C1Y C2Y 127(3) . .
C6Y C1Y C2Y 117(2) . .
C3Y C2Y C1Y 123(2) . .
C3Y C2Y H2YA 118.4 . .
C1Y C2Y H2YA 118.4 . .
C2Y C3Y C4Y 117.3(18) . .
C2Y C3Y C19Y 128(2) . .
C4Y C3Y C19Y 115(2) . .
C5Y C4Y C3Y 119(2) . .
C5Y C4Y H4YA 120.6 . .
C3Y C4Y H4YA 120.6 . .
C6Y C5Y C4Y 123(2) . .
C6Y C5Y H5YA 118.3 . .
C4Y C5Y H5YA 118.3 . .
C5Y C6Y C7Y 118(3) . .
C5Y C6Y C1Y 119.6(19) . .
C7Y C6Y C1Y 122(2) . .
C12Y C7Y C6Y 119(2) . .
C12Y C7Y C8Y 120.2(19) . .
C6Y C7Y C8Y 120(3) . .
C9Y C8Y C7Y 117(2) . .
C9Y C8Y H8YA 121.4 . .
C7Y C8Y H8YA 121.4 . .
C10Y C9Y C8Y 121(2) . .
C10Y C9Y H9YA 119.5 . .
C8Y C9Y H9YA 119.5 . .
C9Y C10Y C11Y 121(2) . .
C9Y C10Y H10C 119.6 . .
C11Y C10Y H10C 119.6 . .
C12Y C11Y C10Y 118(2) . .
C12Y C11Y H11C 120.9 . .
C10Y C11Y H11C 120.9 . .
C7Y C12Y C11Y 122(2) . .
C7Y C12Y C13Y 119(2) . .
C11Y C12Y C13Y 119(3) . .
C18Y C13Y C14Y 123(2) . .
C18Y C13Y C12Y 121(2) . .
C14Y C13Y C12Y 116(3) . .
C13Y C14Y C15Y 119(2) . .
C13Y C14Y H14C 120.7 . .
C15Y C14Y H14C 120.7 . .
C16Y C15Y C14Y 119(2) . .
C16Y C15Y H15C 120.6 . .
C14Y C15Y H15C 120.6 . .
C15Y C16Y C17Y 122(2) . .
C15Y C16Y H16B 118.9 . .
C17Y C16Y H16B 118.9 . .
C16Y C17Y C18Y 119(2) . .
C16Y C17Y H17B 120.7 . .
C18Y C17Y H17B 120.7 . .
C13Y C18Y C1Y 122(2) . .
C13Y C18Y C17Y 119(2) . .
C1Y C18Y C17Y 119(3) . .
C20Y C19Y C3Y 142(4) . .
C20Y C19Y H19C 108.8 . .
C3Y C19Y H19C 108.8 . .
C19Y C20Y C21Y 140(4) . .
C19Y C20Y H20C 110.2 . .
C21Y C20Y H20C 110.2 . .
C22Y C21Y C20Y 127(4) . .
C22Y C21Y H21B 116.6 . .
C20Y C21Y H21B 116.6 . .
C21Y C22Y H22D 120.0 . .
C21Y C22Y H22E 120.0 . .
H22D C22Y H22E 120.0 . .
C2A C1A C3A 107(3) . .
C2A C1A H1AA 126.5 . .
C3A C1A H1AA 126.5 . .
O3A C2A C1A 131(3) . .
O3A C2A C4A 118(2) . .
C1A C2A C4A 110(2) . .
O1A C3A C1A 129(3) . .
O1A C3A N1A 122(3) . .
C1A C3A N1A 109(2) . .
O2A C4A N1A 130(3) . .
O2A C4A C2A 120(3) . .
N1A C4A C2A 108(2) . .
N1A C5A H5AA 109.5 . .
N1A C5A H5AB 109.5 . .
H5AA C5A H5AB 109.5 . .
N1A C5A H5AC 109.5 . .
H5AA C5A H5AC 109.5 . .
H5AB C5A H5AC 109.5 . .
O3A C6A H6AA 109.5 . .
O3A C6A H6AB 109.5 . .
H6AA C6A H6AB 109.5 . .
O3A C6A H6AC 109.5 . .
H6AA C6A H6AC 109.5 . .
H6AB C6A H6AC 109.5 . .
C5A N1A C4A 129(2) . .
C5A N1A C3A 125(2) . .
C4A N1A C3A 105(2) . .
C2A O3A C6A 116(2) . .
N9 Zn1 N1 106.1(4) 4_465 .
N9 Zn1 I2 108.4(3) 4_465 .
N1 Zn1 I2 104.0(3) . .
N9 Zn1 I1 106.3(3) 4_465 .
N1 Zn1 I1 107.9(3) . .
I2 Zn1 I1 123.07(7) . .
N7 Zn2 N2 99.5(4) . .
N7 Zn2 I3 109.9(3) . .
N2 Zn2 I3 104.8(3) . .
N7 Zn2 I4 107.3(3) . .
N2 Zn2 I4 102.6(3) . .
I3 Zn2 I4 128.57(8) . .
N3 Zn3 N8 102.9(4) 2_564 .
N3 Zn3 I5 106.2(3) 2_564 .
N8 Zn3 I5 109.3(3) . .
N3 Zn3 I6 108.0(3) 2_564 .
N8 Zn3 I6 110.6(3) . .
I5 Zn3 I6 118.65(7) . .
N1 C1 C2 121.1(12) . .
N1 C1 H1A 119.5 . .
C2 C1 H1A 119.5 . .
C3 C2 C1 120.7(11) . .
C3 C2 H2A 119.7 . .
C1 C2 H2A 119.7 . .
C2 C3 C4 117.7(12) . .
C2 C3 C16 120.1(11) . .
C4 C3 C16 122.2(12) . .
C5 C4 C3 119.0(12) . .
C5 C4 H4A 120.5 . .
C3 C4 H4A 120.5 . .
N1 C5 C4 124.7(12) . .
N1 C5 H5A 117.6 . .
C4 C5 H5A 117.6 . .
N2 C6 C7 123.4(11) . .
N2 C6 H6A 118.3 . .
C7 C6 H6A 118.3 . .
C6 C7 C8 119.4(11) . .
C6 C7 H7A 120.3 . .
C8 C7 H7A 120.3 . .
C7 C8 C9 117.6(11) . .
C7 C8 C17 123.1(10) . .
C9 C8 C17 119.2(10) . .
C10 C9 C8 115.5(11) . .
C10 C9 H9A 122.3 . .
C8 C9 H9A 122.3 . .
N2 C10 C9 124.7(11) . .
N2 C10 H10A 117.6 . .
C9 C10 H10A 117.6 . .
N3 C11 C12 123.2(11) . .
N3 C11 H11A 118.4 . .
C12 C11 H11A 118.4 . .
C13 C12 C11 117.8(12) . .
C13 C12 H12A 121.1 . .
C11 C12 H12A 121.1 . .
C14 C13 C12 116.5(11) . .
C14 C13 C18 122.0(11) . .
C12 C13 C18 121.0(11) . .
C15 C14 C13 121.7(12) . .
C15 C14 H14A 119.1 . .
C13 C14 H14A 119.1 . .
N3 C15 C14 124.4(12) . .
N3 C15 H15A 117.8 . .
C14 C15 H15A 117.8 . .
N4 C16 N6 123.1(11) . .
N4 C16 C3 118.5(11) . .
N6 C16 C3 118.4(10) . .
N4 C17 N5 125.9(10) . .
N4 C17 C8 119.7(9) . .
N5 C17 C8 114.2(10) . .
N5 C18 N6 125.6(10) . .
N5 C18 C13 115.9(11) . .
N6 C18 C13 118.5(11) . .
N7 C19 C20 125.9(12) . .
N7 C19 H19A 117.1 . .
C20 C19 H19A 117.1 . .
C21 C20 C19 115.2(13) . .
C21 C20 H20A 122.4 . .
C19 C20 H20A 122.4 . .
C22 C21 C20 121.8(12) . .
C22 C21 C34 116.9(11) . .
C20 C21 C34 121.2(12) . .
C21 C22 C23 118.0(11) . .
C21 C22 H22A 121.0 . .
C23 C22 H22A 121.0 . .
N7 C23 C22 119.9(11) . .
N7 C23 H23A 120.0 . .
C22 C23 H23A 120.0 . .
N8 C24 C25 121.6(13) . .
N8 C24 H24A 119.2 . .
C25 C24 H24A 119.2 . .
C26 C25 C24 121.1(12) . .
C26 C25 H25A 119.4 . .
C24 C25 H25A 119.4 . .
C25 C26 C27 114.5(12) . .
C25 C26 C35 123.1(12) . .
C27 C26 C35 122.5(13) . .
C28 C27 C26 122.7(13) . .
C28 C27 H27A 118.6 . .
C26 C27 H27A 118.6 . .
N8 C28 C27 121.2(12) . .
N8 C28 H28A 119.4 . .
C27 C28 H28A 119.4 . .
N9 C29 C30 120.1(12) . .
N9 C29 H29A 120.0 . .
C30 C29 H29A 120.0 . .
C29 C30 C31 121.3(13) . .
C29 C30 H30A 119.4 . .
C31 C30 H30A 119.3 . .
C32 C31 C30 114.9(12) . .
C32 C31 C36 121.9(12) . .
C30 C31 C36 123.1(13) . .
C33 C32 C31 122.0(13) . .
C33 C32 H32A 119.0 . .
C31 C32 H32A 119.0 . .
N9 C33 C32 120.9(14) . .
N9 C33 H33A 119.6 . .
C32 C33 H33A 119.6 . .
N12 C34 N10 124.3(12) . .
N12 C34 C21 119.8(12) . .
N10 C34 C21 115.7(11) . .
N11 C35 N10 125.0(11) . .
N11 C35 C26 118.6(11) . .
N10 C35 C26 116.3(11) . .
N11 C36 N12 126.9(13) . .
N11 C36 C31 117.5(14) . .
N12 C36 C31 115.5(13) . .
C5 N1 C1 116.3(11) . .
C5 N1 Zn1 123.5(9) . .
C1 N1 Zn1 120.2(9) . .
C6 N2 C10 119.2(10) . .
C6 N2 Zn2 119.3(8) . .
C10 N2 Zn2 121.2(8) . .
C15 N3 C11 116.4(10) . .
C15 N3 Zn3 122.6(9) . 2_565
C11 N3 Zn3 119.9(8) . 2_565
C17 N4 C16 116.1(10) . .
C18 N5 C17 114.4(10) . .
C18 N6 C16 114.8(10) . .
C19 N7 C23 118.9(12) . .
C19 N7 Zn2 123.1(10) . .
C23 N7 Zn2 117.6(9) . .
C24 N8 C28 118.6(11) . .
C24 N8 Zn3 121.4(9) . .
C28 N8 Zn3 120.0(8) . .
C33 N9 C29 120.4(11) . .
C33 N9 Zn1 119.3(9) . 4_565
C29 N9 Zn1 119.1(8) . 4_565
C34 N10 C35 113.6(10) . .
C36 N11 C35 114.9(12) . .
C36 N12 C34 115.0(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1X C18X 1.35(2) .
C1X C2X 1.37(2) .
C1X C6X 1.38(3) .
C2X C3X 1.38(2) .
C2X H2XA 0.9500 .
C3X C4X 1.41(2) .
C3X C19X 1.46(2) .
C4X C5X 1.39(2) .
C4X H4XA 0.9500 .
C5X C6X 1.44(2) .
C5X H5XA 0.9500 .
C6X C7X 1.43(2) .
C7X C8X 1.40(2) .
C7X C12X 1.43(3) .
C8X C9X 1.39(2) .
C8X H8XA 0.9500 .
C9X C10X 1.39(2) .
C9X H9XA 0.9500 .
C10X C11X 1.42(2) .
C10X H10B 0.9500 .
C11X C12X 1.41(2) .
C11X H11B 0.9500 .
C12X C13X 1.46(2) .
C13X C18X 1.37(3) .
C13X C14X 1.43(2) .
C14X C15X 1.38(2) .
C14X H14B 0.9500 .
C15X C16X 1.40(2) .
C15X H15B 0.9500 .
C16X C17X 1.37(2) .
C16X H16A 0.9500 .
C17X C18X 1.48(2) .
C17X H17A 0.9500 .
C19X C20X 1.29(3) .
C19X H19B 0.9500 .
C20X C21X 1.48(3) .
C20X H20B 0.9500 .
C21X C22X 1.34(3) .
C21X H21A 0.9500 .
C22X H22B 0.9500 .
C22X H22C 0.9500 .
C1Y C18Y 1.42(2) .
C1Y C6Y 1.42(3) .
C1Y C2Y 1.43(2) .
C2Y C3Y 1.38(2) .
C2Y H2YA 0.9500 .
C3Y C4Y 1.45(2) .
C3Y C19Y 1.46(2) .
C4Y C5Y 1.38(2) .
C4Y H4YA 0.9500 .
C5Y C6Y 1.37(2) .
C5Y H5YA 0.9500 .
C6Y C7Y 1.40(2) .
C7Y C12Y 1.39(3) .
C7Y C8Y 1.42(2) .
C8Y C9Y 1.41(2) .
C8Y H8YA 0.9500 .
C9Y C10Y 1.39(2) .
C9Y H9YA 0.9500 .
C10Y C11Y 1.39(3) .
C10Y H10C 0.9500 .
C11Y C12Y 1.39(3) .
C11Y H11C 0.9500 .
C12Y C13Y 1.41(2) .
C13Y C18Y 1.36(3) .
C13Y C14Y 1.40(3) .
C14Y C15Y 1.41(3) .
C14Y H14C 0.9500 .
C15Y C16Y 1.39(3) .
C15Y H15C 0.9500 .
C16Y C17Y 1.39(3) .
C16Y H16B 0.9500 .
C17Y C18Y 1.43(3) .
C17Y H17B 0.9500 .
C19Y C20Y 1.26(3) .
C19Y H19C 0.9500 .
C20Y C21Y 1.41(3) .
C20Y H20C 0.9500 .
C21Y C22Y 1.33(3) .
C21Y H21B 0.9500 .
C22Y H22D 0.9500 .
C22Y H22E 0.9500 .
C1A C2A 1.38(3) .
C1A C3A 1.42(3) .
C1A H1AA 0.9500 .
C2A O3A 1.33(3) .
C2A C4A 1.50(3) .
C3A O1A 1.12(3) .
C3A N1A 1.53(3) .
C4A O2A 1.16(3) .
C4A N1A 1.39(3) .
C5A N1A 1.39(3) .
C5A H5AA 0.9800 .
C5A H5AB 0.9800 .
C5A H5AC 0.9800 .
C6A O3A 1.47(3) .
C6A H6AA 0.9800 .
C6A H6AB 0.9800 .
C6A H6AC 0.9800 .
Zn1 N9 2.055(11) 4_465
Zn1 N1 2.065(10) .
Zn1 I2 2.518(2) .
Zn1 I1 2.5673(19) .
Zn2 N7 2.055(10) .
Zn2 N2 2.080(9) .
Zn2 I3 2.542(2) .
Zn2 I4 2.553(2) .
Zn3 N3 2.038(10) 2_564
Zn3 N8 2.055(10) .
Zn3 I5 2.5452(18) .
Zn3 I6 2.553(2) .
C1 N1 1.355(16) .
C1 C2 1.391(17) .
C1 H1A 0.9500 .
C2 C3 1.369(18) .
C2 H2A 0.9500 .
C3 C4 1.372(17) .
C3 C16 1.459(17) .
C4 C5 1.365(19) .
C4 H4A 0.9500 .
C5 N1 1.338(17) .
C5 H5A 0.9500 .
C6 N2 1.274(15) .
C6 C7 1.382(17) .
C6 H6A 0.9500 .
C7 C8 1.392(16) .
C7 H7A 0.9500 .
C8 C9 1.422(15) .
C8 C17 1.501(16) .
C9 C10 1.403(16) .
C9 H9A 0.9500 .
C10 N2 1.307(15) .
C10 H10A 0.9500 .
C11 N3 1.382(16) .
C11 C12 1.404(17) .
C11 H11A 0.9500 .
C12 C13 1.402(17) .
C12 H12A 0.9500 .
C13 C14 1.398(17) .
C13 C18 1.453(16) .
C14 C15 1.338(17) .
C14 H14A 0.9500 .
C15 N3 1.307(15) .
C15 H15A 0.9500 .
C16 N4 1.339(14) .
C16 N6 1.372(15) .
C17 N4 1.299(14) .
C17 N5 1.352(14) .
C18 N5 1.319(14) .
C18 N6 1.333(15) .
C19 N7 1.293(17) .
C19 C20 1.42(2) .
C19 H19A 0.9500 .
C20 C21 1.385(18) .
C20 H20A 0.9500 .
C21 C22 1.368(16) .
C21 C34 1.468(18) .
C22 C23 1.452(18) .
C22 H22A 0.9500 .
C23 N7 1.360(17) .
C23 H23A 0.9500 .
C24 N8 1.290(17) .
C24 C25 1.430(19) .
C24 H24A 0.9500 .
C25 C26 1.36(2) .
C25 H25A 0.9500 .
C26 C27 1.373(18) .
C26 C35 1.442(17) .
C27 C28 1.371(19) .
C27 H27A 0.9500 .
C28 N8 1.344(16) .
C28 H28A 0.9500 .
C29 N9 1.373(18) .
C29 C30 1.373(18) .
C29 H29A 0.9500 .
C30 C31 1.427(18) .
C30 H30A 0.9500 .
C31 C32 1.42(2) .
C31 C36 1.483(19) .
C32 C33 1.361(18) .
C32 H32A 0.9500 .
C33 N9 1.349(17) .
C33 H33A 0.9500 .
C34 N12 1.352(17) .
C34 N10 1.365(16) .
C35 N11 1.336(16) .
C35 N10 1.378(16) .
C36 N11 1.323(18) .
C36 N12 1.323(19) .
N3 Zn3 2.038(10) 2_565
N9 Zn1 2.055(11) 4_565
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.005 0.311 0.184 9 2 ' '
2 0.005 0.811 0.316 9 2 ' '
3 -0.005 0.189 0.684 8 2 ' '
4 0.005 0.689 0.816 8 2 ' '
5 0.017 0.658 0.325 17 5 ' '
6 0.017 0.842 0.825 18 5 ' '
7 0.250 0.547 -0.017 805 234 ' '
8 0.250 0.953 0.483 805 233 ' '
9 0.053 0.625 0.425 7 1 ' '
10 0.053 0.875 0.925 7 1 ' '
11 0.447 0.125 0.425 7 1 ' '
12 0.447 0.375 0.925 7 1 ' '
13 0.484 0.169 0.324 19 5 ' '
14 0.484 0.331 0.824 19 6 ' '
15 0.496 0.328 0.316 8 2 ' '
16 0.496 0.172 0.816 7 1 ' '
17 0.505 0.811 0.184 9 3 ' '
18 0.505 0.689 0.684 8 2 ' '
19 0.517 0.658 0.175 17 5 ' '
20 0.517 0.842 0.675 18 6 ' '
21 0.750 0.539 0.517 804 237 ' '
22 0.750 0.960 1.017 804 237 ' '
23 0.553 0.625 0.075 7 1 ' '
24 0.553 0.875 0.575 7 1 ' '
25 0.947 0.125 0.075 7 1 ' '
26 0.947 0.375 0.575 7 1 ' '
27 0.983 0.158 0.175 17 5 ' '
28 0.983 0.342 0.675 18 6 ' '
