#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:03:00 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185139 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/25/1542557.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_1542557
loop_
_publ_author_name
'Inokuma, Yasuhide'
'Ukegawa, Tomoya'
'Hoshino, Manabu'
'Fujita, Makoto'
_publ_section_title
;
 Structure determination of microbial metabolites by the crystalline
 sponge method
;
_journal_issue                   6
_journal_name_full               'Chem. Sci.'
_journal_page_first              3910
_journal_paper_doi               10.1039/C6SC00594B
_journal_volume                  7
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_moiety
;
(C72 H48 I12 N24 Zn6), 2.805(C19 H26 O3), 1.5(C6 H12) 
;
_chemical_formula_sum            'C134.29 H138.92 I12 N24 O8.41 Zn6'
_chemical_formula_weight         4147.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-02-04 deposited with the CCDC.
2016-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.601(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   34.7707(6)
_cell_length_b                   14.8406(3)
_cell_length_c                   31.2152(5)
_cell_measurement_reflns_used    35702
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      73.3970
_cell_measurement_theta_min      2.9030
_cell_volume                     15719.6(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_unetI/netI     0.0686
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            106306
_diffrn_reflns_point_group_measured_fraction_full 0.940
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.717
_diffrn_reflns_theta_min         2.604
_exptl_absorpt_coefficient_mu    19.976
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.03707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             8000
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.899
_refine_diff_density_min         -1.234
_refine_diff_density_rms         0.173
_refine_ls_abs_structure_details
;
 Flack x determined using 8301 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.008(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1842
_refine_ls_number_reflns         29574
_refine_ls_number_restraints     904
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0788
_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)+(0.1699P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2091
_refine_ls_wR_factor_ref         0.2259
_reflns_Friedel_coverage         0.779
_reflns_Friedel_fraction_full    0.876
_reflns_Friedel_fraction_max     0.824
_reflns_number_gt                23414
_reflns_number_total             29574
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6sc00594b2.cif
_cod_data_source_block           SX312a_b
_cod_depositor_comments
'Adding full bibliography for 1542555--1542557.cif.'
_cod_database_code               1542557
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.071
_shelx_estimated_absorpt_t_max   0.335
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.1239(4) -0.3008(9) -0.1161(4) 0.056(3) Uani 1 1 d . . . . .
C1 C 0.1502(4) -0.3424(12) -0.0855(5) 0.053(4) Uani 1 1 d . . . . .
H1 H 0.1532 -0.4057 -0.0878 0.064 Uiso 1 1 calc R U . . .
C2 C 0.1735(4) -0.2982(11) -0.0503(5) 0.051(4) Uani 1 1 d . . . . .
H2 H 0.1912 -0.3312 -0.0284 0.061 Uiso 1 1 calc R U . . .
C3 C 0.1710(4) -0.2082(11) -0.0473(4) 0.048(3) Uani 1 1 d . . . . .
C4 C 0.1451(7) -0.1620(13) -0.0807(6) 0.091(8) Uani 1 1 d . . . . .
H4 H 0.1435 -0.0981 -0.0810 0.109 Uiso 1 1 calc R U . . .
C5 C 0.1218(8) -0.2142(15) -0.1137(8) 0.117(11) Uani 1 1 d . . . . .
H5 H 0.1032 -0.1839 -0.1358 0.140 Uiso 1 1 calc R U . . .
C6 C 0.1930(4) -0.1540(11) -0.0094(4) 0.046(3) Uani 1 1 d . . . . .
N2 N 0.2224(3) -0.1960(9) 0.0189(3) 0.042(3) Uani 1 1 d . . . . .
C7 C 0.2394(4) -0.1418(11) 0.0518(4) 0.043(3) Uani 1 1 d . . . . .
N3 N 0.2320(3) -0.0555(8) 0.0584(4) 0.042(3) Uani 1 1 d . . . . .
C8 C 0.2036(4) -0.0232(10) 0.0264(5) 0.046(3) Uani 1 1 d . . . . .
N4 N 0.1828(4) -0.0678(9) -0.0074(4) 0.051(3) Uani 1 1 d . . . . .
N5 N 0.3294(3) -0.2701(9) 0.1483(3) 0.041(3) Uani 1 1 d . . . . .
C9 C 0.3173(4) -0.1892(12) 0.1547(5) 0.050(4) Uani 1 1 d . . . . .
H9 H 0.3281 -0.1599 0.1817 0.060 Uiso 1 1 calc R U . . .
C10 C 0.2891(4) -0.1436(13) 0.1236(5) 0.055(4) Uani 1 1 d . . . . .
H10 H 0.2825 -0.0830 0.1287 0.066 Uiso 1 1 calc R U . . .
C11 C 0.2714(4) -0.1856(10) 0.0864(4) 0.039(3) Uani 1 1 d . . . . .
C12 C 0.2833(4) -0.2747(11) 0.0801(4) 0.046(3) Uani 1 1 d . . . . .
H12 H 0.2710 -0.3074 0.0546 0.056 Uiso 1 1 calc R U . . .
C13 C 0.3128(4) -0.3139(11) 0.1109(5) 0.048(3) Uani 1 1 d . . . . .
H13 H 0.3216 -0.3727 0.1059 0.058 Uiso 1 1 calc R U . . .
N6 N 0.1791(4) 0.2591(9) 0.0241(4) 0.046(3) Uani 1 1 d . . . . .
C14 C 0.1525(5) 0.1992(12) 0.0023(5) 0.058(4) Uani 1 1 d . . . . .
H14 H 0.1280 0.2211 -0.0142 0.070 Uiso 1 1 calc R U . . .
C15 C 0.1595(5) 0.1086(12) 0.0030(6) 0.059(4) Uani 1 1 d . . . . .
H15 H 0.1405 0.0685 -0.0133 0.071 Uiso 1 1 calc R U . . .
C16 C 0.1952(4) 0.0755(11) 0.0282(4) 0.044(3) Uani 1 1 d . . . . .
C17 C 0.2218(4) 0.1367(11) 0.0511(4) 0.044(3) Uani 1 1 d . . . . .
H17 H 0.2466 0.1175 0.0677 0.052 Uiso 1 1 calc R U . . .
C18 C 0.2116(5) 0.2252(12) 0.0492(5) 0.051(4) Uani 1 1 d . . . . .
H18 H 0.2291 0.2659 0.0672 0.062 Uiso 1 1 calc R U . . .
I1 I 0.1164(7) 0.4117(14) -0.0574(6) 0.071(5) Uani 0.27(6) 1 d . . P A 1
I2 I 0.2285(8) 0.488(2) 0.0409(9) 0.111(10) Uani 0.27(6) 1 d . . P A 1
I5A I 0.02325(6) 0.8988(2) 0.38261(8) 0.0669(15) Uani 0.78(3) 1 d . . P B 1
I6A I 0.1136(2) 1.0043(5) 0.3087(2) 0.0627(10) Uani 0.78(3) 1 d . . P B 1
I9A I 0.23300(9) 0.0197(3) 0.53724(11) 0.0622(16) Uani 0.74(3) 1 d . . P C 1
I10A I 0.1241(2) 0.1041(5) 0.44268(19) 0.0793(16) Uani 0.74(3) 1 d . . P C 1
I1B I 0.1214(3) 0.4114(5) -0.0574(2) 0.0709(16) Uani 0.73(6) 1 d . . P A 2
Zn1 Zn 0.16569(6) 0.39465(15) 0.01727(6) 0.0467(4) Uani 1 1 d . . . . .
I2B I 0.22559(10) 0.4960(3) 0.03810(11) 0.0488(19) Uani 0.73(6) 1 d . . P A 2
I5B I 0.0256(10) 0.906(3) 0.3717(19) 0.214(14) Uani 0.22(3) 1 d . . P B 2
I6B I 0.1243(9) 0.996(2) 0.3084(10) 0.070(5) Uani 0.22(3) 1 d . . P B 2
I9B I 0.2357(8) 0.034(2) 0.5437(12) 0.163(12) Uani 0.26(3) 1 d . . P C 2
I10B I 0.1305(8) 0.1001(17) 0.4438(6) 0.089(5) Uani 0.26(3) 1 d . . P C 2
N7 N 0.1343(4) 0.4185(11) 0.0644(4) 0.056(3) Uani 1 1 d . . . . .
C19 C 0.1486(5) 0.4661(18) 0.1019(6) 0.079(7) Uani 1 1 d . . . . .
H19 H 0.1746 0.4897 0.1065 0.094 Uiso 1 1 calc R U . . .
C20 C 0.1277(5) 0.4811(16) 0.1326(7) 0.075(6) Uani 1 1 d . . . . .
H20 H 0.1395 0.5113 0.1590 0.090 Uiso 1 1 calc R U . . .
C21 C 0.0894(5) 0.4530(13) 0.1261(5) 0.058(4) Uani 1 1 d . . . . .
C22 C 0.0734(7) 0.408(2) 0.0885(7) 0.100(9) Uani 1 1 d . . . . .
H22 H 0.0468 0.3876 0.0831 0.120 Uiso 1 1 calc R U . . .
C23 C 0.0966(7) 0.391(2) 0.0576(8) 0.099(9) Uani 1 1 d . . . . .
H23 H 0.0853 0.3598 0.0313 0.119 Uiso 1 1 calc R U . . .
C24 C 0.0654(4) 0.4705(12) 0.1585(5) 0.053(4) Uani 1 1 d . . . . .
N8 N 0.0736(3) 0.5421(9) 0.1851(4) 0.045(3) Uani 1 1 d . . . . .
C25 C 0.0515(4) 0.5487(12) 0.2148(4) 0.050(4) Uani 1 1 d . . . . .
N9 N 0.0237(3) 0.4923(10) 0.2205(4) 0.047(3) Uani 1 1 d . . . . .
C26 C 0.0165(4) 0.4260(12) 0.1907(4) 0.047(3) Uani 1 1 d . . . . .
N10 N 0.0358(4) 0.4117(10) 0.1591(4) 0.053(3) Uani 1 1 d . . . . .
N11 N -0.0795(3) 0.2540(10) 0.1958(4) 0.046(3) Uani 1 1 d . . . . .
C27 C -0.0686(5) 0.2702(13) 0.1582(5) 0.056(4) Uani 1 1 d . . . . .
H27 H -0.0834 0.2431 0.1322 0.067 Uiso 1 1 calc R U . . .
C28 C -0.0373(5) 0.3237(14) 0.1551(5) 0.061(4) Uani 1 1 d . . . . .
H28 H -0.0298 0.3312 0.1279 0.073 Uiso 1 1 calc R U . . .
C29 C -0.0167(4) 0.3671(12) 0.1929(5) 0.048(3) Uani 1 1 d . . . . .
C30 C -0.0286(4) 0.3501(13) 0.2324(5) 0.051(4) Uani 1 1 d . . . . .
H30 H -0.0146 0.3763 0.2590 0.061 Uiso 1 1 calc R U . . .
C31 C -0.0599(4) 0.2967(12) 0.2325(4) 0.050(4) Uani 1 1 d . . . . .
H31 H -0.0685 0.2886 0.2591 0.060 Uiso 1 1 calc R U . . .
I3 I -0.14327(3) 0.19304(11) 0.27067(3) 0.0693(4) Uani 1 1 d . . . . .
Zn2 Zn -0.12703(5) 0.17090(15) 0.19601(6) 0.0450(4) Uani 1 1 d . . . . .
I4 I -0.10955(4) 0.02307(10) 0.16529(4) 0.0720(4) Uani 1 1 d . . . . .
N12 N 0.0663(3) 0.7822(9) 0.2977(4) 0.048(3) Uani 1 1 d . . . . .
C32 C 0.0367(4) 0.7235(12) 0.2972(4) 0.049(4) Uani 1 1 d . . . . .
H32 H 0.0191 0.7336 0.3161 0.058 Uiso 1 1 calc R U . . .
C33 C 0.0314(4) 0.6500(12) 0.2706(5) 0.049(3) Uani 1 1 d . . . . .
H33 H 0.0098 0.6109 0.2707 0.058 Uiso 1 1 calc R U . . .
C34 C 0.0564(4) 0.6315(11) 0.2437(4) 0.042(3) Uani 1 1 d . . . . .
C35 C 0.0868(4) 0.6930(14) 0.2434(5) 0.060(4) Uani 1 1 d . . . . .
H35 H 0.1045 0.6840 0.2245 0.072 Uiso 1 1 calc R U . . .
C36 C 0.0908(5) 0.7665(12) 0.2707(5) 0.055(4) Uani 1 1 d . . . . .
H36 H 0.1116 0.8077 0.2704 0.066 Uiso 1 1 calc R U . . .
Zn3 Zn 0.08055(5) 0.88458(16) 0.34414(6) 0.0480(5) Uani 1 1 d . . . . .
N13 N 0.1207(4) 0.8142(9) 0.3910(4) 0.049(3) Uani 1 1 d . . . . .
C37 C 0.1129(5) 0.7317(14) 0.3996(6) 0.070(5) Uani 1 1 d . . . . .
H37 H 0.0907 0.7042 0.3810 0.084 Uiso 1 1 calc R U . . .
C38 C 0.1342(5) 0.6807(14) 0.4335(6) 0.067(5) Uani 1 1 d . . . . .
H38 H 0.1274 0.6197 0.4374 0.080 Uiso 1 1 calc R U . . .
C39 C 0.1650(4) 0.7200(11) 0.4611(5) 0.046(3) Uani 1 1 d . . . . .
C40 C 0.1736(4) 0.8105(12) 0.4538(5) 0.051(4) Uani 1 1 d . . . . .
H40 H 0.1948 0.8404 0.4727 0.062 Uiso 1 1 calc R U . . .
C41 C 0.1511(4) 0.8543(12) 0.4194(5) 0.052(4) Uani 1 1 d . . . . .
H41 H 0.1567 0.9158 0.4148 0.063 Uiso 1 1 calc R U . . .
C42 C 0.1891(4) 0.6690(11) 0.4979(5) 0.047(3) Uani 1 1 d . . . . .
N14 N 0.1797(4) 0.5819(9) 0.5020(4) 0.046(3) Uani 1 1 d . . . . .
C43 C 0.2031(4) 0.5358(11) 0.5333(4) 0.046(3) Uani 1 1 d . . . . .
N15 N 0.2330(3) 0.5723(9) 0.5639(4) 0.046(3) Uani 1 1 d . . . . .
C44 C 0.2400(5) 0.6589(11) 0.5574(4) 0.048(4) Uani 1 1 d . . . . .
N16 N 0.2193(3) 0.7092(10) 0.5254(4) 0.048(3) Uani 1 1 d . . . . .
N17 N 0.1827(4) 0.2521(9) 0.5285(4) 0.051(3) Uani 1 1 d . . . . .
C45 C 0.2162(5) 0.2860(12) 0.5522(6) 0.055(4) Uani 1 1 d . . . . .
H45 H 0.2359 0.2450 0.5662 0.066 Uiso 1 1 calc R U . . .
C46 C 0.2238(5) 0.3760(13) 0.5574(5) 0.056(4) Uani 1 1 d . . . . .
H46 H 0.2472 0.3973 0.5764 0.068 Uiso 1 1 calc R U . . .
C47 C 0.1951(4) 0.4375(11) 0.5333(5) 0.044(3) Uani 1 1 d . . . . .
C48 C 0.1611(5) 0.4031(13) 0.5094(6) 0.059(4) Uani 1 1 d . . . . .
H48 H 0.1408 0.4420 0.4946 0.071 Uiso 1 1 calc R U . . .
C49 C 0.1563(5) 0.3107(13) 0.5069(6) 0.062(4) Uani 1 1 d . . . . .
H49 H 0.1328 0.2875 0.4888 0.074 Uiso 1 1 calc R U . . .
N18 N 0.3326(3) 0.7919(10) 0.6454(4) 0.048(3) Uani 1 1 d . . . . .
C50 C 0.3145(5) 0.8290(13) 0.6077(4) 0.055(4) Uani 1 1 d . . . . .
H50 H 0.3229 0.8869 0.6006 0.066 Uiso 1 1 calc R U . . .
C51 C 0.2842(5) 0.7881(13) 0.5784(5) 0.057(4) Uani 1 1 d . . . . .
H51 H 0.2721 0.8173 0.5518 0.068 Uiso 1 1 calc R U . . .
C52 C 0.2719(4) 0.7041(12) 0.5884(5) 0.049(3) Uani 1 1 d . . . . .
C53 C 0.2906(5) 0.6628(12) 0.6278(5) 0.062(5) Uani 1 1 d . . . . .
H53 H 0.2829 0.6047 0.6354 0.075 Uiso 1 1 calc R U . . .
C54 C 0.3210(5) 0.7094(13) 0.6554(5) 0.061(4) Uani 1 1 d . . . . .
H54 H 0.3340 0.6821 0.6821 0.073 Uiso 1 1 calc R U . . .
I7 I 0.11257(5) -0.49164(12) 0.80528(5) 0.0958(5) Uani 1 1 d . . . . .
Zn4 Zn 0.08050(6) -0.37036(16) 0.84012(6) 0.0550(5) Uani 1 1 d . . . . .
I8 I 0.02539(4) -0.38256(13) 0.88108(5) 0.0869(5) Uani 1 1 d . . . . .
N19 N 0.0648(3) -0.2705(9) 0.7921(4) 0.047(3) Uani 1 1 d . . . . .
C55 C 0.0381(4) -0.2078(11) 0.7965(5) 0.046(3) Uani 1 1 d . . . . .
H55 H 0.0225 -0.2163 0.8177 0.055 Uiso 1 1 calc R U . . .
C56 C 0.0328(4) -0.1301(12) 0.7705(5) 0.051(4) Uani 1 1 d . . . . .
H56 H 0.0143 -0.0857 0.7746 0.061 Uiso 1 1 calc R U . . .
C57 C 0.0545(4) -0.1183(11) 0.7390(4) 0.045(3) Uani 1 1 d . . . . .
C58 C 0.0805(5) -0.1876(13) 0.7330(5) 0.057(4) Uani 1 1 d . . . . .
H58 H 0.0945 -0.1846 0.7102 0.068 Uiso 1 1 calc R U . . .
C59 C 0.0849(5) -0.2599(13) 0.7614(6) 0.059(4) Uani 1 1 d . . . . .
H59 H 0.1036 -0.3049 0.7585 0.071 Uiso 1 1 calc R U . . .
C60 C 0.0509(4) -0.0350(11) 0.7125(4) 0.044(3) Uani 1 1 d . . . . .
N20 N 0.0239(3) 0.0244(10) 0.7173(4) 0.050(3) Uani 1 1 d . . . . .
C61 C 0.0186(4) 0.0916(11) 0.6886(5) 0.047(3) Uani 1 1 d . . . . .
N21 N 0.0395(4) 0.1049(10) 0.6585(4) 0.052(3) Uani 1 1 d . . . . .
C62 C 0.0673(4) 0.0452(12) 0.6584(6) 0.054(4) Uani 1 1 d . . . . .
N22 N 0.0740(3) -0.0277(10) 0.6835(4) 0.048(3) Uani 1 1 d . . . . .
N23 N 0.1389(4) 0.0894(11) 0.5653(5) 0.060(4) Uani 1 1 d . . . . .
C63 C 0.1465(5) 0.0238(14) 0.5947(6) 0.068(5) Uani 1 1 d . . . . .
H63 H 0.1684 -0.0143 0.5945 0.082 Uiso 1 1 calc R U . . .
C64 C 0.1249(5) 0.0079(14) 0.6249(6) 0.065(5) Uani 1 1 d . . . . .
H64 H 0.1326 -0.0383 0.6460 0.078 Uiso 1 1 calc R U . . .
C65 C 0.0921(4) 0.0577(13) 0.6252(6) 0.057(4) Uani 1 1 d . . . . .
C66 C 0.0833(9) 0.126(3) 0.5933(12) 0.153(17) Uani 1 1 d . . . . .
H66 H 0.0600 0.1612 0.5901 0.183 Uiso 1 1 calc R U . . .
C67 C 0.1089(9) 0.140(2) 0.5676(10) 0.125(13) Uani 1 1 d . . . . .
H67 H 0.1047 0.1913 0.5492 0.150 Uiso 1 1 calc R U . . .
Zn5 Zn 0.17109(7) 0.11504(16) 0.51827(7) 0.0558(5) Uani 1 1 d . . . . .
N24 N -0.0764(3) 0.2694(10) 0.6910(4) 0.053(3) Uani 1 1 d . . . . .
C68 C -0.0627(6) 0.2610(18) 0.6556(6) 0.080(7) Uani 1 1 d . . . . .
H68 H -0.0746 0.2947 0.6302 0.096 Uiso 1 1 calc R U . . .
C69 C -0.0314(6) 0.2043(15) 0.6537(6) 0.069(5) Uani 1 1 d . . . . .
H69 H -0.0222 0.1985 0.6274 0.083 Uiso 1 1 calc R U . . .
C70 C -0.0142(4) 0.1577(11) 0.6898(5) 0.047(3) Uani 1 1 d . . . . .
C71 C -0.0292(4) 0.1627(12) 0.7271(6) 0.054(4) Uani 1 1 d . . . . .
H71 H -0.0194 0.1266 0.7522 0.065 Uiso 1 1 calc R U . . .
C72 C -0.0596(4) 0.2238(12) 0.7257(5) 0.051(4) Uani 1 1 d . . . . .
H72 H -0.0688 0.2330 0.7518 0.062 Uiso 1 1 calc R U . . .
I11 I -0.14081(3) 0.34920(11) 0.76400(4) 0.0703(4) Uani 1 1 d . . . . .
Zn6 Zn -0.12334(5) 0.35653(16) 0.68993(6) 0.0485(5) Uani 1 1 d . . . . .
I12 I -0.10827(3) 0.50092(10) 0.65426(4) 0.0722(3) Uani 1 1 d . . . . .
C101 C 0.2725(8) 0.3010(17) 0.2412(7) 0.101(7) Uani 1 1 d D U . . .
H73 H 0.2827 0.2840 0.2722 0.121 Uiso 1 1 calc R U . . .
H74 H 0.2436 0.2921 0.2348 0.121 Uiso 1 1 calc R U . . .
C102 C 0.2887(8) 0.2380(19) 0.2142(7) 0.102(8) Uani 1 1 d D U . . .
H75 H 0.2779 0.1771 0.2170 0.123 Uiso 1 1 calc R U . . .
H76 H 0.3177 0.2351 0.2246 0.123 Uiso 1 1 calc R U . . .
C103 C 0.2783(7) 0.268(2) 0.1654(7) 0.109(9) Uani 1 1 d D U . . .
C104 C 0.2715(7) 0.366(2) 0.1566(7) 0.105(8) Uani 1 1 d D U . . .
H85 H 0.2659 0.3858 0.1270 0.126 Uiso 1 1 calc R U . . .
C105 C 0.2728(6) 0.4263(17) 0.1879(6) 0.085(6) Uani 1 1 d D U . . .
C106 C 0.2704(8) 0.519(2) 0.1758(7) 0.116(10) Uani 1 1 d D U . . .
H77 H 0.2629 0.5233 0.1434 0.139 Uiso 1 1 calc R U . . .
H78 H 0.2968 0.5466 0.1853 0.139 Uiso 1 1 calc R U . . .
C107 C 0.2419(8) 0.572(2) 0.1944(7) 0.112(9) Uani 1 1 d D U . . .
H79 H 0.2148 0.5514 0.1816 0.135 Uiso 1 1 calc R U . . .
H80 H 0.2437 0.6367 0.1867 0.135 Uiso 1 1 calc R U . . .
C108 C 0.2508(6) 0.5617(17) 0.2472(6) 0.088(7) Uani 1 1 d D U . . .
H86 H 0.2778 0.5865 0.2592 0.106 Uiso 1 1 calc R U . . .
C109 C 0.2517(5) 0.4595(16) 0.2580(6) 0.079(6) Uani 1 1 d D U . . .
H87 H 0.2246 0.4369 0.2450 0.094 Uiso 1 1 calc R U . . .
C110 C 0.2801(5) 0.4007(15) 0.2370(5) 0.076(5) Uani 1 1 d D U . . .
C111 C 0.2570(7) 0.4470(17) 0.3075(7) 0.086(6) Uani 1 1 d D U . . .
C112 C 0.2293(7) 0.4965(17) 0.3279(8) 0.101(7) Uani 1 1 d D U . . .
H88 H 0.2357 0.4864 0.3600 0.122 Uiso 1 1 calc R U . . .
H89 H 0.2021 0.4752 0.3161 0.122 Uiso 1 1 calc R U . . .
C113 C 0.2327(6) 0.6020(18) 0.3175(8) 0.102(7) Uani 1 1 d D U . . .
C114 C 0.2224(6) 0.6112(18) 0.2688(7) 0.097(7) Uani 1 1 d D U . . .
H90 H 0.1955 0.5851 0.2578 0.116 Uiso 1 1 calc R U . . .
C115 C 0.2194(9) 0.715(2) 0.2639(11) 0.148(13) Uani 1 1 d D U . . .
H81 H 0.2011 0.7321 0.2363 0.177 Uiso 1 1 calc R U . . .
H82 H 0.2456 0.7419 0.2646 0.177 Uiso 1 1 calc R U . . .
C116 C 0.2033(10) 0.744(2) 0.3049(12) 0.149(13) Uani 1 1 d D U . . .
H83 H 0.2214 0.7876 0.3228 0.179 Uiso 1 1 calc R U . . .
H84 H 0.1771 0.7724 0.2954 0.179 Uiso 1 1 calc R U . . .
C117 C 0.2002(7) 0.665(2) 0.3301(10) 0.112(9) Uani 1 1 d D U . . .
H91 H 0.1735 0.6376 0.3201 0.134 Uiso 1 1 calc R U . . .
C118 C 0.2727(5) 0.6335(15) 0.3387(7) 0.076(5) Uani 1 1 d D U . . .
H93 H 0.2770 0.6250 0.3705 0.114 Uiso 1 1 calc R U . . .
H94 H 0.2923 0.5987 0.3274 0.114 Uiso 1 1 calc R U . . .
H95 H 0.2753 0.6975 0.3322 0.114 Uiso 1 1 calc R U . . .
C119 C 0.3229(6) 0.4215(16) 0.2550(6) 0.080(6) Uani 1 1 d D U . . .
H96 H 0.3274 0.4862 0.2521 0.120 Uiso 1 1 calc R U . . .
H97 H 0.3300 0.4044 0.2860 0.120 Uiso 1 1 calc R U . . .
H98 H 0.3390 0.3875 0.2385 0.120 Uiso 1 1 calc R U . . .
O101 O 0.2769(7) 0.214(2) 0.1369(7) 0.176(13) Uani 1 1 d D U . . .
O102 O 0.2818(6) 0.3993(13) 0.3291(5) 0.098(5) Uani 1 1 d D U . . .
O103 O 0.2066(6) 0.6871(15) 0.3750(8) 0.144(9) Uani 1 1 d D U . . .
H92 H 0.2051 0.6402 0.3896 0.217 Uiso 1 1 calc R U . . .
C201 C 0.0326(12) 0.158(4) 0.0773(13) 0.23(2) Uani 0.805(14) 1 d D U P . .
H135 H 0.0476 0.2148 0.0788 0.276 Uiso 0.805(14) 1 calc R U P . .
H136 H 0.0389 0.1218 0.0530 0.276 Uiso 0.805(14) 1 calc R U P . .
C202 C -0.0092(12) 0.180(3) 0.0657(17) 0.24(2) Uani 0.805(14) 1 d D U P . .
H137 H -0.0153 0.2092 0.0365 0.289 Uiso 0.805(14) 1 calc R U P . .
H138 H -0.0154 0.2231 0.0873 0.289 Uiso 0.805(14) 1 calc R U P . .
C203 C -0.0358(12) 0.095(4) 0.0644(17) 0.24(2) Uani 0.805(14) 1 d D U P . .
C204 C -0.0168(11) 0.022(4) 0.0940(17) 0.21(2) Uani 0.805(14) 1 d D U P . .
H139 H -0.0311 -0.0323 0.0950 0.255 Uiso 0.805(14) 1 calc R U P . .
C205 C 0.0183(9) 0.028(3) 0.1189(12) 0.171(15) Uani 0.805(14) 1 d D U P . .
C206 C 0.0287(10) -0.040(3) 0.1512(14) 0.183(17) Uani 0.805(14) 1 d D U P . .
H140 H 0.0093 -0.0896 0.1445 0.220 Uiso 0.805(14) 1 calc R U P . .
H141 H 0.0271 -0.0148 0.1801 0.220 Uiso 0.805(14) 1 calc R U P . .
C207 C 0.0690(10) -0.078(3) 0.1541(16) 0.181(17) Uani 0.805(14) 1 d D U P . .
H142 H 0.0697 -0.1100 0.1265 0.217 Uiso 0.805(14) 1 calc R U P . .
H143 H 0.0750 -0.1217 0.1785 0.217 Uiso 0.805(14) 1 calc R U P . .
C208 C 0.1025(8) 0.000(2) 0.1622(10) 0.139(12) Uani 0.805(14) 1 d D U P . .
H144 H 0.1031 0.0298 0.1911 0.167 Uiso 0.805(14) 1 calc R U P . .
C209 C 0.0901(8) 0.070(2) 0.1250(9) 0.138(12) Uani 0.805(14) 1 d D U P . .
H145 H 0.0901 0.0366 0.0972 0.165 Uiso 0.805(14) 1 calc R U P . .
C210 C 0.0475(9) 0.107(3) 0.1196(11) 0.189(16) Uani 0.805(14) 1 d D U P . .
C211 C 0.1230(9) 0.141(3) 0.1284(13) 0.141(13) Uani 0.805(14) 1 d D U P . .
C212 C 0.1633(9) 0.108(3) 0.1336(11) 0.124(12) Uani 0.805(14) 1 d D U P . .
H146 H 0.1819 0.1590 0.1402 0.149 Uiso 0.805(14) 1 calc R U P . .
H147 H 0.1666 0.0794 0.1060 0.149 Uiso 0.805(14) 1 calc R U P . .
C213 C 0.1727(8) 0.035(2) 0.1730(11) 0.123(11) Uani 0.805(14) 1 d D U P . .
C214 C 0.1428(7) -0.037(2) 0.1619(10) 0.112(10) Uani 0.805(14) 1 d D U P . .
H148 H 0.1427 -0.0585 0.1316 0.134 Uiso 0.805(14) 1 calc R U P . .
C215 C 0.1600(9) -0.111(2) 0.1946(12) 0.131(13) Uani 0.805(14) 1 d D U P . .
H149 H 0.1498 -0.1714 0.1837 0.157 Uiso 0.805(14) 1 calc R U P . .
H150 H 0.1539 -0.1007 0.2237 0.157 Uiso 0.805(14) 1 calc R U P . .
C216 C 0.2052(10) -0.103(3) 0.1965(17) 0.156(15) Uani 0.805(14) 1 d D U P . .
H151 H 0.2201 -0.1038 0.2274 0.188 Uiso 0.805(14) 1 calc R U P . .
H152 H 0.2142 -0.1545 0.1809 0.188 Uiso 0.805(14) 1 calc R U P . .
C217 C 0.2115(8) -0.020(3) 0.1759(14) 0.144(13) Uani 0.805(14) 1 d D U P . .
H153 H 0.2153 -0.0325 0.1456 0.173 Uiso 0.805(14) 1 calc R U P . .
C218 C 0.1750(10) 0.087(2) 0.2139(8) 0.101(10) Uani 0.805(14) 1 d D U P . .
H154 H 0.1961 0.1319 0.2169 0.152 Uiso 0.805(14) 1 calc R U P . .
H155 H 0.1498 0.1172 0.2130 0.152 Uiso 0.805(14) 1 calc R U P . .
H156 H 0.1807 0.0457 0.2391 0.152 Uiso 0.805(14) 1 calc R U P . .
C219 C 0.0437(16) 0.165(4) 0.1581(14) 0.23(3) Uani 0.805(14) 1 d D U P . .
H157 H 0.0534 0.1319 0.1855 0.351 Uiso 0.805(14) 1 calc R U P . .
H158 H 0.0593 0.2201 0.1581 0.351 Uiso 0.805(14) 1 calc R U P . .
H159 H 0.0160 0.1812 0.1557 0.351 Uiso 0.805(14) 1 calc R U P . .
O201 O -0.0631(11) 0.086(5) 0.0349(16) 0.35(4) Uani 0.805(14) 1 d D U P . .
O202 O 0.1156(13) 0.219(2) 0.1248(14) 0.23(2) Uani 0.805(14) 1 d D U P . .
O203 O 0.2469(9) 0.015(3) 0.2018(16) 0.205(18) Uani 0.805(14) 1 d D U P . .
H160 H 0.2533 0.0618 0.1899 0.307 Uiso 0.805(14) 1 calc R U P . .
C301 C 0.0152(12) 0.591(3) 0.6045(17) 0.24(2) Uani 1 1 d D U . . .
H161 H 0.0175 0.6365 0.6282 0.291 Uiso 1 1 calc R U . . .
H162 H 0.0273 0.6172 0.5815 0.291 Uiso 1 1 calc R U . . .
C302 C -0.0266(13) 0.578(4) 0.586(2) 0.27(2) Uani 1 1 d D U . . .
H163 H -0.0373 0.6342 0.5708 0.325 Uiso 1 1 calc R U . . .
H164 H -0.0403 0.5673 0.6099 0.325 Uiso 1 1 calc R U . . .
C303 C -0.0368(15) 0.499(4) 0.553(2) 0.27(2) Uani 1 1 d D U . . .
C304 C -0.0070(16) 0.428(4) 0.560(2) 0.28(2) Uani 1 1 d D U . . .
H181 H -0.0098 0.3784 0.5398 0.339 Uiso 1 1 calc R U . . .
C305 C 0.0238(12) 0.430(3) 0.5930(16) 0.240(18) Uani 1 1 d D U . . .
C306 C 0.0499(12) 0.357(3) 0.595(2) 0.27(2) Uani 1 1 d D U . . .
H165 H 0.0396 0.3177 0.5698 0.325 Uiso 1 1 calc R U . . .
H166 H 0.0481 0.3216 0.6219 0.325 Uiso 1 1 calc R U . . .
C307 C 0.0920(12) 0.372(3) 0.5970(19) 0.25(2) Uani 1 1 d D U . . .
H167 H 0.0951 0.3972 0.5685 0.302 Uiso 1 1 calc R U . . .
H168 H 0.1064 0.3144 0.6018 0.302 Uiso 1 1 calc R U . . .
C308 C 0.1108(10) 0.442(3) 0.6360(16) 0.245(17) Uani 1 1 d D U . . .
H182 H 0.1060 0.4173 0.6641 0.294 Uiso 1 1 calc R U . . .
C309 C 0.0836(9) 0.525(2) 0.6235(14) 0.227(16) Uani 1 1 d D U . . .
H183 H 0.0849 0.5414 0.5927 0.272 Uiso 1 1 calc R U . . .
C310 C 0.0394(9) 0.511(3) 0.6232(12) 0.223(15) Uani 1 1 d D U . . .
C311 C 0.1019(11) 0.605(3) 0.652(2) 0.28(2) Uani 1 1 d D U . . .
C312 C 0.1444(11) 0.619(3) 0.6575(19) 0.30(2) Uani 1 1 d D U . . .
H169 H 0.1528 0.6703 0.6779 0.365 Uiso 1 1 calc R U . . .
H170 H 0.1500 0.6359 0.6287 0.365 Uiso 1 1 calc R U . . .
C313 C 0.1695(10) 0.531(3) 0.6761(13) 0.273(19) Uani 1 1 d D U . . .
C314 C 0.1546(9) 0.461(3) 0.6423(15) 0.262(18) Uani 1 1 d D U . . .
H184 H 0.1596 0.4820 0.6136 0.315 Uiso 1 1 calc R U . . .
C315 C 0.1857(12) 0.387(3) 0.661(2) 0.29(2) Uani 1 1 d D U . . .
H171 H 0.1887 0.3440 0.6373 0.347 Uiso 1 1 calc R U . . .
H172 H 0.1780 0.3529 0.6848 0.347 Uiso 1 1 calc R U . . .
C316 C 0.2249(12) 0.441(4) 0.678(2) 0.29(2) Uani 1 1 d D U . . .
H173 H 0.2363 0.4260 0.7089 0.349 Uiso 1 1 calc R U . . .
H174 H 0.2445 0.4270 0.6602 0.349 Uiso 1 1 calc R U . . .
C317 C 0.2145(10) 0.535(4) 0.6738(16) 0.28(2) Uani 1 1 d D U . . .
H185 H 0.2174 0.5593 0.6447 0.338 Uiso 1 1 calc R U . . .
C318 C 0.1697(13) 0.516(5) 0.7238(13) 0.28(3) Uani 1 1 d D U . . .
H175 H 0.1805 0.5699 0.7406 0.424 Uiso 1 1 calc R U . . .
H176 H 0.1427 0.5061 0.7272 0.424 Uiso 1 1 calc R U . . .
H177 H 0.1860 0.4639 0.7346 0.424 Uiso 1 1 calc R U . . .
C319 C 0.0303(14) 0.489(4) 0.6670(14) 0.24(2) Uani 1 1 d D U . . .
H178 H 0.0458 0.4362 0.6797 0.363 Uiso 1 1 calc R U . . .
H179 H 0.0369 0.5403 0.6867 0.363 Uiso 1 1 calc R U . . .
H180 H 0.0021 0.4749 0.6631 0.363 Uiso 1 1 calc R U . . .
O301 O -0.0662(11) 0.499(5) 0.5252(17) 0.33(3) Uani 1 1 d D U . . .
O302 O 0.0813(12) 0.648(4) 0.6714(17) 0.35(3) Uani 1 1 d D U . . .
O303 O 0.2403(11) 0.580(3) 0.7080(16) 0.27(2) Uani 1 1 d D U . . .
H186 H 0.2566 0.5435 0.7220 0.411 Uiso 1 1 calc R U . . .
C90A C 0.589(4) 0.323(7) 0.011(4) 0.56(5) Uani 1 1 d D U . . .
H90A H 0.5958 0.3729 0.0327 0.674 Uiso 1 1 calc R U . . .
H90B H 0.5906 0.3456 -0.0181 0.674 Uiso 1 1 calc R U . . .
C91A C 0.617(3) 0.242(10) 0.025(4) 0.57(5) Uani 1 1 d D U . . .
H91A H 0.6053 0.1865 0.0100 0.687 Uiso 1 1 calc R U . . .
H91B H 0.6424 0.2534 0.0159 0.687 Uiso 1 1 calc R U . . .
C92A C 0.624(3) 0.232(11) 0.075(4) 0.58(5) Uani 1 1 d D U . . .
H92A H 0.6399 0.2826 0.0903 0.697 Uiso 1 1 calc R U . . .
H92B H 0.6384 0.1745 0.0849 0.697 Uiso 1 1 calc R U . . .
C93A C 0.582(4) 0.231(11) 0.084(2) 0.58(5) Uani 1 1 d D U . . .
H93A H 0.5752 0.2909 0.0935 0.693 Uiso 1 1 calc R U . . .
H93B H 0.5802 0.1863 0.1069 0.693 Uiso 1 1 calc R U . . .
C94A C 0.553(3) 0.204(8) 0.040(5) 0.57(5) Uani 1 1 d D U . . .
H94A H 0.5651 0.1558 0.0250 0.690 Uiso 1 1 calc R U . . .
H94B H 0.5281 0.1828 0.0454 0.690 Uiso 1 1 calc R U . . .
C95A C 0.547(3) 0.289(12) 0.010(4) 0.57(5) Uani 1 1 d D U . . .
H95A H 0.5327 0.2739 -0.0198 0.680 Uiso 1 1 calc R U . . .
H95B H 0.5313 0.3350 0.0225 0.680 Uiso 1 1 calc R U . . .
C90B C 0.089(4) 0.706(8) 0.542(4) 0.19(4) Uani 0.281(13) 1 d D U P D -1
H90C H 0.1051 0.6541 0.5357 0.232 Uiso 0.281(13) 1 calc R U P D -1
H90D H 0.0767 0.6895 0.5664 0.232 Uiso 0.281(13) 1 calc R U P D -1
C91B C 0.057(3) 0.729(8) 0.501(3) 0.19(4) Uani 0.281(13) 1 d D U P D -1
H91C H 0.0704 0.7483 0.4770 0.227 Uiso 0.281(13) 1 calc R U P D -1
H91D H 0.0417 0.6746 0.4907 0.227 Uiso 0.281(13) 1 calc R U P D -1
C92B C 0.030(2) 0.805(9) 0.509(4) 0.18(3) Uani 0.281(13) 1 d D U P D -1
H92C H 0.0132 0.8255 0.4810 0.218 Uiso 0.281(13) 1 calc R U P D -1
H92D H 0.0121 0.7815 0.5277 0.218 Uiso 0.281(13) 1 calc R U P D -1
C93B C 0.055(3) 0.883(8) 0.532(4) 0.18(3) Uani 0.281(13) 1 d D U P D -1
H93C H 0.0547 0.8826 0.5642 0.221 Uiso 0.281(13) 1 calc R U P D -1
H93D H 0.0437 0.9414 0.5199 0.221 Uiso 0.281(13) 1 calc R U P D -1
C94B C 0.097(3) 0.869(8) 0.525(4) 0.18(3) Uani 0.281(13) 1 d D U P D -1
H94C H 0.0953 0.8545 0.4937 0.214 Uiso 0.281(13) 1 calc R U P D -1
H94D H 0.1124 0.9241 0.5326 0.214 Uiso 0.281(13) 1 calc R U P D -1
C95B C 0.116(3) 0.790(9) 0.554(4) 0.18(4) Uani 0.281(13) 1 d D U P D -1
H95C H 0.1181 0.8051 0.5854 0.217 Uiso 0.281(13) 1 calc R U P D -1
H95D H 0.1424 0.7779 0.5491 0.217 Uiso 0.281(13) 1 calc R U P D -1
C90C C 0.028(3) 1.199(6) 0.483(3) 0.13(3) Uani 0.219(13) 1 d D U P D -2
H90E H 0.0329 1.2329 0.4577 0.153 Uiso 0.219(13) 1 calc R U P D -2
H90F H 0.0501 1.2131 0.5086 0.153 Uiso 0.219(13) 1 calc R U P D -2
C91C C -0.010(3) 1.230(6) 0.494(3) 0.13(3) Uani 0.219(13) 1 d D U P D -2
H91E H -0.0076 1.2938 0.5036 0.160 Uiso 0.219(13) 1 calc R U P D -2
H91F H -0.0315 1.2272 0.4668 0.160 Uiso 0.219(13) 1 calc R U P D -2
C92C C -0.021(3) 1.172(7) 0.529(3) 0.12(3) Uani 0.219(13) 1 d D U P D -2
H92E H -0.0482 1.1896 0.5324 0.139 Uiso 0.219(13) 1 calc R U P D -2
H92F H -0.0029 1.1853 0.5575 0.139 Uiso 0.219(13) 1 calc R U P D -2
C93C C -0.021(3) 1.072(6) 0.520(3) 0.11(3) Uani 0.219(13) 1 d D U P D -2
H93E H -0.0477 1.0476 0.5180 0.138 Uiso 0.219(13) 1 calc R U P D -2
H93F H -0.0032 1.0423 0.5454 0.138 Uiso 0.219(13) 1 calc R U P D -2
C94C C -0.007(3) 1.047(6) 0.479(3) 0.12(3) Uani 0.219(13) 1 d D U P D -2
H94E H -0.0288 1.0600 0.4528 0.142 Uiso 0.219(13) 1 calc R U P D -2
H94F H -0.0016 0.9819 0.4788 0.142 Uiso 0.219(13) 1 calc R U P D -2
C95C C 0.029(3) 1.099(7) 0.473(4) 0.12(3) Uani 0.219(13) 1 d D U P D -2
H95E H 0.0527 1.0717 0.4934 0.147 Uiso 0.219(13) 1 calc R U P D -2
H95F H 0.0329 1.0909 0.4431 0.147 Uiso 0.219(13) 1 calc R U P D -2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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
C5 N1 C1 117.5(14) . .
C5 N1 Zn4 119.4(11) . 1_554
C1 N1 Zn4 122.2(11) . 1_554
N1 C1 C2 123.2(16) . .
N1 C1 H1 118.4 . .
C2 C1 H1 118.4 . .
C3 C2 C1 119.5(14) . .
C3 C2 H2 120.2 . .
C1 C2 H2 120.2 . .
C2 C3 C4 118.4(14) . .
C2 C3 C6 124.1(13) . .
C4 C3 C6 117.4(15) . .
C5 C4 C3 116.9(17) . .
C5 C4 H4 121.5 . .
C3 C4 H4 121.5 . .
N1 C5 C4 124.3(17) . .
N1 C5 H5 117.8 . .
C4 C5 H5 117.8 . .
N4 C6 N2 125.7(13) . .
N4 C6 C3 117.3(12) . .
N2 C6 C3 117.0(13) . .
C7 N2 C6 111.7(13) . .
N3 C7 N2 129.0(12) . .
N3 C7 C11 116.1(12) . .
N2 C7 C11 114.9(14) . .
C8 N3 C7 111.5(12) . .
N4 C8 N3 127.5(15) . .
N4 C8 C16 116.3(13) . .
N3 C8 C16 116.2(13) . .
C8 N4 C6 114.4(12) . .
C9 N5 C13 119.0(12) . .
C9 N5 Zn2 119.3(9) . 3_545
C13 N5 Zn2 121.7(10) . 3_545
N5 C9 C10 122.8(14) . .
N5 C9 H9 118.6 . .
C10 C9 H9 118.6 . .
C11 C10 C9 119.8(16) . .
C11 C10 H10 120.1 . .
C9 C10 H10 120.1 . .
C10 C11 C12 117.4(13) . .
C10 C11 C7 122.9(15) . .
C12 C11 C7 119.7(12) . .
C13 C12 C11 119.8(13) . .
C13 C12 H12 120.1 . .
C11 C12 H12 120.1 . .
N5 C13 C12 121.0(15) . .
N5 C13 H13 119.5 . .
C12 C13 H13 119.5 . .
C18 N6 C14 116.7(14) . .
C18 N6 Zn1 125.1(11) . .
C14 N6 Zn1 118.3(10) . .
N6 C14 C15 122.5(14) . .
N6 C14 H14 118.7 . .
C15 C14 H14 118.7 . .
C14 C15 C16 119.1(15) . .
C14 C15 H15 120.5 . .
C16 C15 H15 120.5 . .
C17 C16 C15 118.0(15) . .
C17 C16 C8 123.4(13) . .
C15 C16 C8 118.4(13) . .
C18 C17 C16 118.5(13) . .
C18 C17 H17 120.8 . .
C16 C17 H17 120.8 . .
N6 C18 C17 125.0(14) . .
N6 C18 H18 117.5 . .
C17 C18 H18 117.5 . .
N7 Zn1 N6 103.8(6) . .
N7 Zn1 I1B 109.6(5) . .
N6 Zn1 I1B 105.7(4) . .
N7 Zn1 I2B 104.5(4) . .
N6 Zn1 I2B 113.4(4) . .
I1B Zn1 I2B 118.8(3) . .
N7 Zn1 I2 104.8(5) . .
N6 Zn1 I2 109.9(9) . .
N7 Zn1 I1 106.2(7) . .
N6 Zn1 I1 106.2(6) . .
I2 Zn1 I1 124.2(10) . .
C23 N7 C19 116.9(14) . .
C23 N7 Zn1 119.3(11) . .
C19 N7 Zn1 123.6(11) . .
C20 C19 N7 122.9(16) . .
C20 C19 H19 118.5 . .
N7 C19 H19 118.5 . .
C19 C20 C21 120.4(18) . .
C19 C20 H20 119.8 . .
C21 C20 H20 119.8 . .
C22 C21 C20 118.7(17) . .
C22 C21 C24 119.6(15) . .
C20 C21 C24 121.6(15) . .
C21 C22 C23 119.3(18) . .
C21 C22 H22 120.4 . .
C23 C22 H22 120.4 . .
N7 C23 C22 121.6(17) . .
N7 C23 H23 119.2 . .
C22 C23 H23 119.2 . .
N8 C24 N10 124.1(14) . .
N8 C24 C21 119.5(14) . .
N10 C24 C21 116.4(14) . .
C25 N8 C24 114.4(13) . .
N9 C25 N8 126.7(15) . .
N9 C25 C34 115.2(13) . .
N8 C25 C34 117.9(13) . .
C25 N9 C26 113.9(12) . .
N10 C26 N9 125.8(14) . .
N10 C26 C29 118.2(13) . .
N9 C26 C29 116.0(12) . .
C26 N10 C24 114.8(13) . .
C27 N11 C31 118.4(13) . .
C27 N11 Zn2 119.5(10) . .
C31 N11 Zn2 122.1(10) . .
N11 C27 C28 123.3(14) . .
N11 C27 H27 118.3 . .
C28 C27 H27 118.3 . .
C27 C28 C29 118.6(14) . .
C27 C28 H28 120.7 . .
C29 C28 H28 120.7 . .
C28 C29 C30 117.5(14) . .
C28 C29 C26 120.2(13) . .
C30 C29 C26 122.3(13) . .
C31 C30 C29 120.1(14) . .
C31 C30 H30 120.0 . .
C29 C30 H30 120.0 . .
C30 C31 N11 121.9(14) . .
C30 C31 H31 119.0 . .
N11 C31 H31 119.0 . .
N11 Zn2 N5 101.9(5) . 3_455
N11 Zn2 I4 105.0(4) . .
N5 Zn2 I4 107.1(4) 3_455 .
N11 Zn2 I3 105.4(3) . .
N5 Zn2 I3 109.3(3) 3_455 .
I4 Zn2 I3 125.64(9) . .
C36 N12 C32 117.9(13) . .
C36 N12 Zn3 118.5(10) . .
C32 N12 Zn3 122.9(10) . .
N12 C32 C33 121.8(14) . .
N12 C32 H32 119.1 . .
C33 C32 H32 119.1 . .
C32 C33 C34 121.2(15) . .
C32 C33 H33 119.4 . .
C34 C33 H33 119.4 . .
C33 C34 C35 117.3(15) . .
C33 C34 C25 121.8(13) . .
C35 C34 C25 120.9(13) . .
C36 C35 C34 119.2(15) . .
C36 C35 H35 120.4 . .
C34 C35 H35 120.4 . .
N12 C36 C35 122.5(14) . .
N12 C36 H36 118.8 . .
C35 C36 H36 118.8 . .
N13 Zn3 N12 98.3(5) . .
N13 Zn3 I5B 107.2(13) . .
N12 Zn3 I5B 105.9(9) . .
N13 Zn3 I6A 111.5(4) . .
N12 Zn3 I6A 105.8(4) . .
N13 Zn3 I5A 100.7(4) . .
N12 Zn3 I5A 107.3(4) . .
I6A Zn3 I5A 129.1(2) . .
N13 Zn3 I6B 104.6(7) . .
N12 Zn3 I6B 103.5(8) . .
I5B Zn3 I6B 132.4(10) . .
C37 N13 C41 116.6(13) . .
C37 N13 Zn3 118.9(10) . .
C41 N13 Zn3 123.2(11) . .
N13 C37 C38 125.2(15) . .
N13 C37 H37 117.4 . .
C38 C37 H37 117.4 . .
C39 C38 C37 118.1(17) . .
C39 C38 H38 121.0 . .
C37 C38 H38 121.0 . .
C38 C39 C40 118.4(14) . .
C38 C39 C42 120.8(15) . .
C40 C39 C42 120.8(12) . .
C41 C40 C39 118.9(13) . .
C41 C40 H40 120.5 . .
C39 C40 H40 120.5 . .
C40 C41 N13 122.7(16) . .
C40 C41 H41 118.6 . .
N13 C41 H41 118.6 . .
N16 C42 N14 122.5(13) . .
N16 C42 C39 120.2(14) . .
N14 C42 C39 117.3(12) . .
C43 N14 C42 116.4(12) . .
N14 C43 N15 124.5(15) . .
N14 C43 C47 115.2(13) . .
N15 C43 C47 120.3(13) . .
C44 N15 C43 114.5(12) . .
N16 C44 N15 124.8(13) . .
N16 C44 C52 116.5(14) . .
N15 C44 C52 118.6(13) . .
C44 N16 C42 116.8(14) . .
C45 N17 C49 117.1(15) . .
C45 N17 Zn5 124.7(11) . .
C49 N17 Zn5 118.0(11) . .
N17 C45 C46 123.9(15) . .
N17 C45 H45 118.0 . .
C46 C45 H45 118.0 . .
C45 C46 C47 117.7(15) . .
C45 C46 H46 121.1 . .
C47 C46 H46 121.1 . .
C48 C47 C46 118.2(15) . .
C48 C47 C43 120.7(15) . .
C46 C47 C43 121.1(13) . .
C47 C48 C49 119.0(16) . .
C47 C48 H48 120.5 . .
C49 C48 H48 120.5 . .
N17 C49 C48 123.8(16) . .
N17 C49 H49 118.1 . .
C48 C49 H49 118.1 . .
C50 N18 C54 118.3(13) . .
C50 N18 Zn6 122.9(12) . 3
C54 N18 Zn6 118.8(9) . 3
N18 C50 C51 123.6(16) . .
N18 C50 H50 118.2 . .
C51 C50 H50 118.2 . .
C50 C51 C52 118.7(14) . .
C50 C51 H51 120.7 . .
C52 C51 H51 120.7 . .
C51 C52 C53 119.1(14) . .
C51 C52 C44 119.6(13) . .
C53 C52 C44 121.3(15) . .
C54 C53 C52 118.1(16) . .
C54 C53 H53 121.0 . .
C52 C53 H53 121.0 . .
N18 C54 C53 122.2(13) . .
N18 C54 H54 118.9 . .
C53 C54 H54 118.9 . .
N1 Zn4 N19 99.1(5) 1_556 .
N1 Zn4 I7 108.5(4) 1_556 .
N19 Zn4 I7 105.7(4) . .
N1 Zn4 I8 103.0(4) 1_556 .
N19 Zn4 I8 107.7(4) . .
I7 Zn4 I8 129.02(11) . .
C59 N19 C55 118.8(14) . .
C59 N19 Zn4 120.7(11) . .
C55 N19 Zn4 119.7(10) . .
N19 C55 C56 121.1(14) . .
N19 C55 H55 119.4 . .
C56 C55 H55 119.4 . .
C57 C56 C55 119.9(15) . .
C57 C56 H56 120.1 . .
C55 C56 H56 120.1 . .
C56 C57 C58 118.0(15) . .
C56 C57 C60 121.1(14) . .
C58 C57 C60 121.0(14) . .
C59 C58 C57 118.0(15) . .
C59 C58 H58 121.0 . .
C57 C58 H58 121.0 . .
N19 C59 C58 124.0(16) . .
N19 C59 H59 118.0 . .
C58 C59 H59 118.0 . .
N20 C60 N22 124.7(14) . .
N20 C60 C57 118.0(13) . .
N22 C60 C57 117.2(13) . .
C60 N20 C61 115.0(13) . .
N21 C61 N20 125.1(13) . .
N21 C61 C70 117.1(13) . .
N20 C61 C70 117.8(13) . .
C62 N21 C61 114.9(14) . .
N21 C62 N22 125.7(15) . .
N21 C62 C65 117.0(14) . .
N22 C62 C65 117.2(15) . .
C62 N22 C60 114.3(13) . .
C67 N23 C63 115.2(15) . .
C67 N23 Zn5 120.0(12) . .
C63 N23 Zn5 124.8(12) . .
N23 C63 C64 123.7(17) . .
N23 C63 H63 118.1 . .
C64 C63 H63 118.1 . .
C63 C64 C65 120.5(16) . .
C63 C64 H64 119.8 . .
C65 C64 H64 119.8 . .
C64 C65 C66 116.0(16) . .
C64 C65 C62 123.3(14) . .
C66 C65 C62 120.7(16) . .
C67 C66 C65 118(2) . .
C67 C66 H66 121.2 . .
C65 C66 H66 121.2 . .
N23 C67 C66 127(2) . .
N23 C67 H67 116.7 . .
C66 C67 H67 116.7 . .
N23 Zn5 N17 100.8(6) . .
N23 Zn5 I10B 111.6(7) . .
N17 Zn5 I10B 106.6(7) . .
N23 Zn5 I9B 105.7(6) . .
N17 Zn5 I9B 106.9(10) . .
I10B Zn5 I9B 123.0(9) . .
N23 Zn5 I9A 107.1(4) . .
N17 Zn5 I9A 112.5(4) . .
N23 Zn5 I10A 107.9(5) . .
N17 Zn5 I10A 105.4(4) . .
I9A Zn5 I10A 121.2(2) . .
C72 N24 C68 118.4(14) . .
C72 N24 Zn6 123.2(11) . .
C68 N24 Zn6 118.4(11) . .
N24 C68 C69 121.9(17) . .
N24 C68 H68 119.1 . .
C69 C68 H68 119.1 . .
C70 C69 C68 119.1(16) . .
C70 C69 H69 120.4 . .
C68 C69 H69 120.4 . .
C69 C70 C71 119.9(14) . .
C69 C70 C61 120.8(14) . .
C71 C70 C61 118.9(14) . .
C70 C71 C72 115.8(15) . .
C70 C71 H71 122.1 . .
C72 C71 H71 122.1 . .
N24 C72 C71 124.7(16) . .
N24 C72 H72 117.6 . .
C71 C72 H72 117.6 . .
N18 Zn6 N24 100.8(5) 3_445 .
N18 Zn6 I11 107.8(4) 3_445 .
N24 Zn6 I11 107.7(4) . .
N18 Zn6 I12 107.0(4) 3_445 .
N24 Zn6 I12 107.4(4) . .
I11 Zn6 I12 123.85(10) . .
C102 C101 C110 119(2) . .
C102 C101 H73 107.6 . .
C110 C101 H73 107.6 . .
C102 C101 H74 107.6 . .
C110 C101 H74 107.6 . .
H73 C101 H74 107.0 . .
C101 C102 C103 110(2) . .
C101 C102 H75 109.6 . .
C103 C102 H75 109.6 . .
C101 C102 H76 109.6 . .
C103 C102 H76 109.6 . .
H75 C102 H76 108.1 . .
O101 C103 C104 123(3) . .
O101 C103 C102 120(3) . .
C104 C103 C102 117.1(19) . .
C105 C104 C103 123(2) . .
C105 C104 H85 118.4 . .
C103 C104 H85 118.4 . .
C104 C105 C106 118(2) . .
C104 C105 C110 123(2) . .
C106 C105 C110 119.3(19) . .
C105 C106 C107 115(2) . .
C105 C106 H77 108.6 . .
C107 C106 H77 108.6 . .
C105 C106 H78 108.6 . .
C107 C106 H78 108.6 . .
H77 C106 H78 107.6 . .
C106 C107 C108 110.6(19) . .
C106 C107 H79 109.5 . .
C108 C107 H79 109.5 . .
C106 C107 H80 109.5 . .
C108 C107 H80 109.5 . .
H79 C107 H80 108.1 . .
C114 C108 C109 111.2(17) . .
C114 C108 C107 114.2(19) . .
C109 C108 C107 108.0(18) . .
C114 C108 H86 107.7 . .
C109 C108 H86 107.7 . .
C107 C108 H86 107.7 . .
C111 C109 C108 109.4(17) . .
C111 C109 C110 114.1(17) . .
C108 C109 C110 115.9(16) . .
C111 C109 H87 105.4 . .
C108 C109 H87 105.4 . .
C110 C109 H87 105.4 . .
C119 C110 C101 110.3(19) . .
C119 C110 C105 104.8(15) . .
C101 C110 C105 109.3(17) . .
C119 C110 C109 113.1(16) . .
C101 C110 C109 111.8(17) . .
C105 C110 C109 107.2(18) . .
O102 C111 C112 121(2) . .
O102 C111 C109 123(2) . .
C112 C111 C109 116(2) . .
C111 C112 C113 108.5(19) . .
C111 C112 H88 110.0 . .
C113 C112 H88 110.0 . .
C111 C112 H89 110.0 . .
C113 C112 H89 110.0 . .
H88 C112 H89 108.4 . .
C118 C113 C114 114.9(18) . .
C118 C113 C117 111(2) . .
C114 C113 C117 100.0(19) . .
C118 C113 C112 109(2) . .
C114 C113 C112 106(2) . .
C117 C113 C112 116.0(18) . .
C113 C114 C108 112.2(17) . .
C113 C114 C115 101(2) . .
C108 C114 C115 119(2) . .
C113 C114 H90 108.3 . .
C108 C114 H90 108.3 . .
C115 C114 H90 108.3 . .
C114 C115 C116 103(3) . .
C114 C115 H81 111.2 . .
C116 C115 H81 111.2 . .
C114 C115 H82 111.2 . .
C116 C115 H82 111.2 . .
H81 C115 H82 109.1 . .
C117 C116 C115 108(3) . .
C117 C116 H83 110.1 . .
C115 C116 H83 110.1 . .
C117 C116 H84 110.1 . .
C115 C116 H84 110.1 . .
H83 C116 H84 108.4 . .
O103 C117 C116 110(3) . .
O103 C117 C113 115(2) . .
C116 C117 C113 102(2) . .
O103 C117 H91 110.0 . .
C116 C117 H91 110.0 . .
C113 C117 H91 110.0 . .
C113 C118 H93 109.5 . .
C113 C118 H94 109.5 . .
H93 C118 H94 109.5 . .
C113 C118 H95 109.5 . .
H93 C118 H95 109.5 . .
H94 C118 H95 109.5 . .
C110 C119 H96 109.5 . .
C110 C119 H97 109.5 . .
H96 C119 H97 109.5 . .
C110 C119 H98 109.5 . .
H96 C119 H98 109.5 . .
H97 C119 H98 109.5 . .
C117 O103 H92 109.5 . .
C202 C201 C210 118(3) . .
C202 C201 H135 107.9 . .
C210 C201 H135 107.9 . .
C202 C201 H136 107.9 . .
C210 C201 H136 107.9 . .
H135 C201 H136 107.2 . .
C201 C202 C203 112(3) . .
C201 C202 H137 109.2 . .
C203 C202 H137 109.2 . .
C201 C202 H138 109.2 . .
C203 C202 H138 109.2 . .
H137 C202 H138 107.9 . .
O201 C203 C204 126(5) . .
O201 C203 C202 118(4) . .
C204 C203 C202 113(3) . .
C205 C204 C203 124(3) . .
C205 C204 H139 118.1 . .
C203 C204 H139 118.1 . .
C204 C205 C206 116(3) . .
C204 C205 C210 126(3) . .
C206 C205 C210 118(3) . .
C205 C206 C207 114(3) . .
C205 C206 H140 108.9 . .
C207 C206 H140 108.9 . .
C205 C206 H141 108.9 . .
C207 C206 H141 108.9 . .
H140 C206 H141 107.7 . .
C206 C207 C208 112(3) . .
C206 C207 H142 109.2 . .
C208 C207 H142 109.2 . .
C206 C207 H143 109.2 . .
C208 C207 H143 109.2 . .
H142 C207 H143 107.9 . .
C214 C208 C209 110(2) . .
C214 C208 C207 112(3) . .
C209 C208 C207 107(2) . .
C214 C208 H144 109.2 . .
C209 C208 H144 109.2 . .
C207 C208 H144 109.2 . .
C211 C209 C208 109(2) . .
C211 C209 C210 117(3) . .
C208 C209 C210 115(2) . .
C211 C209 H145 105.1 . .
C208 C209 H145 105.1 . .
C210 C209 H145 105.1 . .
C219 C210 C201 110(3) . .
C219 C210 C205 106(3) . .
C201 C210 C205 106(3) . .
C219 C210 C209 111(3) . .
C201 C210 C209 114(3) . .
C205 C210 C209 110(3) . .
O202 C211 C212 121(3) . .
O202 C211 C209 121(3) . .
C212 C211 C209 118(3) . .
C211 C212 C213 110(2) . .
C211 C212 H146 109.7 . .
C213 C212 H146 109.7 . .
C211 C212 H147 109.7 . .
C213 C212 H147 109.7 . .
H146 C212 H147 108.2 . .
C218 C213 C214 119(3) . .
C218 C213 C217 110(2) . .
C214 C213 C217 101(2) . .
C218 C213 C212 106(2) . .
C214 C213 C212 107(2) . .
C217 C213 C212 115(2) . .
C213 C214 C208 110(2) . .
C213 C214 C215 102(2) . .
C208 C214 C215 119(2) . .
C213 C214 H148 108.3 . .
C208 C214 H148 108.2 . .
C215 C214 H148 108.3 . .
C214 C215 C216 102(3) . .
C214 C215 H149 111.3 . .
C216 C215 H149 111.3 . .
C214 C215 H150 111.3 . .
C216 C215 H150 111.3 . .
H149 C215 H150 109.2 . .
C217 C216 C215 108(3) . .
C217 C216 H151 110.2 . .
C215 C216 H151 110.2 . .
C217 C216 H152 110.2 . .
C215 C216 H152 110.2 . .
H151 C216 H152 108.5 . .
O203 C217 C216 105(3) . .
O203 C217 C213 118(3) . .
C216 C217 C213 105(3) . .
O203 C217 H153 109.4 . .
C216 C217 H153 109.4 . .
C213 C217 H153 109.4 . .
C213 C218 H154 109.5 . .
C213 C218 H155 109.5 . .
H154 C218 H155 109.5 . .
C213 C218 H156 109.5 . .
H154 C218 H156 109.5 . .
H155 C218 H156 109.5 . .
C210 C219 H157 109.5 . .
C210 C219 H158 109.5 . .
H157 C219 H158 109.5 . .
C210 C219 H159 109.5 . .
H157 C219 H159 109.5 . .
H158 C219 H159 109.5 . .
C217 O203 H160 109.5 . .
C302 C301 C310 118(3) . .
C302 C301 H161 107.7 . .
C310 C301 H161 107.7 . .
C302 C301 H162 107.7 . .
C310 C301 H162 107.7 . .
H161 C301 H162 107.1 . .
C301 C302 C303 116(4) . .
C301 C302 H163 108.4 . .
C303 C302 H163 108.4 . .
C301 C302 H164 108.4 . .
C303 C302 H164 108.4 . .
H163 C302 H164 107.4 . .
O301 C303 C304 126(4) . .
O301 C303 C302 121(4) . .
C304 C303 C302 113(3) . .
C305 C304 C303 121(4) . .
C305 C304 H181 119.3 . .
C303 C304 H181 119.3 . .
C304 C305 C306 115(3) . .
C304 C305 C310 128(4) . .
C306 C305 C310 116(3) . .
C305 C306 C307 120(4) . .
C305 C306 H165 107.3 . .
C307 C306 H165 107.3 . .
C305 C306 H166 107.3 . .
C307 C306 H166 107.3 . .
H165 C306 H166 106.9 . .
C306 C307 C308 111(3) . .
C306 C307 H167 109.4 . .
C308 C307 H167 109.4 . .
C306 C307 H168 109.4 . .
C308 C307 H168 109.4 . .
H167 C307 H168 108.0 . .
C314 C308 C309 115(3) . .
C314 C308 C307 116(3) . .
C309 C308 C307 101(3) . .
C314 C308 H182 107.9 . .
C309 C308 H182 107.9 . .
C307 C308 H182 107.9 . .
C311 C309 C308 108(3) . .
C311 C309 C310 113(2) . .
C308 C309 C310 116(3) . .
C311 C309 H183 106.3 . .
C308 C309 H183 106.3 . .
C310 C309 H183 106.3 . .
C301 C310 C319 108(3) . .
C301 C310 C305 106(3) . .
C319 C310 C305 106(3) . .
C301 C310 C309 111(3) . .
C319 C310 C309 116(3) . .
C305 C310 C309 109(3) . .
O302 C311 C312 125(4) . .
O302 C311 C309 118(3) . .
C312 C311 C309 117(3) . .
C311 C312 C313 112(3) . .
C311 C312 H169 109.2 . .
C313 C312 H169 109.2 . .
C311 C312 H170 109.2 . .
C313 C312 H170 109.2 . .
H169 C312 H170 107.9 . .
C314 C313 C318 122(3) . .
C314 C313 C317 101(2) . .
C318 C313 C317 105(3) . .
C314 C313 C312 104(3) . .
C318 C313 C312 111(3) . .
C317 C313 C312 114(3) . .
C313 C314 C308 114(3) . .
C313 C314 C315 97(3) . .
C308 C314 C315 121(3) . .
C313 C314 H184 108.0 . .
C308 C314 H184 108.0 . .
C315 C314 H184 108.0 . .
C314 C315 C316 104(3) . .
C314 C315 H171 110.9 . .
C316 C315 H171 110.9 . .
C314 C315 H172 110.9 . .
C316 C315 H172 110.9 . .
H171 C315 H172 109.0 . .
C317 C316 C315 107(3) . .
C317 C316 H173 110.4 . .
C315 C316 H173 110.4 . .
C317 C316 H174 110.4 . .
C315 C316 H174 110.4 . .
H173 C316 H174 108.6 . .
O303 C317 C316 107(4) . .
O303 C317 C313 117(3) . .
C316 C317 C313 101(3) . .
O303 C317 H185 110.5 . .
C316 C317 H185 110.5 . .
C313 C317 H185 110.5 . .
C313 C318 H175 109.5 . .
C313 C318 H176 109.5 . .
H175 C318 H176 109.5 . .
C313 C318 H177 109.5 . .
H175 C318 H177 109.5 . .
H176 C318 H177 109.5 . .
C310 C319 H178 109.5 . .
C310 C319 H179 109.5 . .
H178 C319 H179 109.5 . .
C310 C319 H180 109.5 . .
H178 C319 H180 109.5 . .
H179 C319 H180 109.5 . .
C317 O303 H186 109.5 . .
C95A C90A C91A 107(3) . .
C95A C90A H90A 110.3 . .
C91A C90A H90A 110.3 . .
C95A C90A H90B 110.3 . .
C91A C90A H90B 110.3 . .
H90A C90A H90B 108.5 . .
C92A C91A C90A 108(4) . .
C92A C91A H91A 110.1 . .
C90A C91A H91A 110.1 . .
C92A C91A H91B 110.1 . .
C90A C91A H91B 110.1 . .
H91A C91A H91B 108.4 . .
C91A C92A C93A 103(3) . .
C91A C92A H92A 111.1 . .
C93A C92A H92A 111.1 . .
C91A C92A H92B 111.1 . .
C93A C92A H92B 111.1 . .
H92A C92A H92B 109.1 . .
C92A C93A C94A 107(3) . .
C92A C93A H93A 110.3 . .
C94A C93A H93A 110.3 . .
C92A C93A H93B 110.3 . .
C94A C93A H93B 110.3 . .
H93A C93A H93B 108.6 . .
C95A C94A C93A 108(4) . .
C95A C94A H94A 110.2 . .
C93A C94A H94A 110.2 . .
C95A C94A H94B 110.2 . .
C93A C94A H94B 110.2 . .
H94A C94A H94B 108.5 . .
C90A C95A C94A 104(3) . .
C90A C95A H95A 111.0 . .
C94A C95A H95A 111.0 . .
C90A C95A H95B 111.0 . .
C94A C95A H95B 111.0 . .
H95A C95A H95B 109.0 . .
C91B C90B C95B 108(3) . .
C91B C90B H90C 110.2 . .
C95B C90B H90C 110.2 . .
C91B C90B H90D 110.2 . .
C95B C90B H90D 110.2 . .
H90C C90B H90D 108.5 . .
C92B C91B C90B 113(4) . .
C92B C91B H91C 109.1 . .
C90B C91B H91C 109.1 . .
C92B C91B H91D 109.1 . .
C90B C91B H91D 109.1 . .
H91C C91B H91D 107.8 . .
C93B C92B C91B 109(3) . .
C93B C92B H92C 109.9 . .
C91B C92B H92C 109.9 . .
C93B C92B H92D 109.9 . .
C91B C92B H92D 109.9 . .
H92C C92B H92D 108.3 . .
C92B C93B C94B 106(3) . .
C92B C93B H93C 110.5 . .
C94B C93B H93C 110.5 . .
C92B C93B H93D 110.5 . .
C94B C93B H93D 110.5 . .
H93C C93B H93D 108.7 . .
C95B C94B C93B 108(4) . .
C95B C94B H94C 110.0 . .
C93B C94B H94C 110.0 . .
C95B C94B H94D 110.0 . .
C93B C94B H94D 110.0 . .
H94C C94B H94D 108.4 . .
C94B C95B C90B 108(3) . .
C94B C95B H95C 110.1 . .
C90B C95B H95C 110.1 . .
C94B C95B H95D 110.1 . .
C90B C95B H95D 110.1 . .
H95C C95B H95D 108.4 . .
C95C C90C C91C 114(3) . .
C95C C90C H90E 108.7 . .
C91C C90C H90E 108.7 . .
C95C C90C H90F 108.7 . .
C91C C90C H90F 108.7 . .
H90E C90C H90F 107.6 . .
C92C C91C C90C 111(4) . .
C92C C91C H91E 109.4 . .
C90C C91C H91E 109.4 . .
C92C C91C H91F 109.4 . .
C90C C91C H91F 109.4 . .
H91E C91C H91F 108.0 . .
C91C C92C C93C 114(3) . .
C91C C92C H92E 108.8 . .
C93C C92C H92E 108.8 . .
C91C C92C H92F 108.8 . .
C93C C92C H92F 108.8 . .
H92E C92C H92F 107.7 . .
C92C C93C C94C 115(4) . .
C92C C93C H93E 108.6 . .
C94C C93C H93E 108.6 . .
C92C C93C H93F 108.6 . .
C94C C93C H93F 108.6 . .
H93E C93C H93F 107.6 . .
C93C C94C C95C 113(4) . .
C93C C94C H94E 109.0 . .
C95C C94C H94E 109.0 . .
C93C C94C H94F 109.0 . .
C95C C94C H94F 109.0 . .
H94E C94C H94F 107.8 . .
C90C C95C C94C 114(3) . .
C90C C95C H95E 108.8 . .
C94C C95C H95E 108.8 . .
C90C C95C H95F 108.7 . .
C94C C95C H95F 108.7 . .
H95E C95C H95F 107.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C5 1.29(3) .
N1 C1 1.323(18) .
N1 Zn4 2.076(11) 1_554
C1 C2 1.379(19) .
C1 H1 0.9500 .
C2 C3 1.34(2) .
C2 H2 0.9500 .
C3 C4 1.400(19) .
C3 C6 1.496(18) .
C4 C5 1.40(2) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 N4 1.33(2) .
C6 N2 1.350(17) .
N2 C7 1.336(19) .
C7 N3 1.33(2) .
C7 C11 1.516(16) .
N3 C8 1.331(17) .
C8 N4 1.319(18) .
C8 C16 1.50(2) .
N5 C9 1.30(2) .
N5 C13 1.350(18) .
N5 Zn2 2.073(11) 3_545
C9 C10 1.39(2) .
C9 H9 0.9500 .
C10 C11 1.34(2) .
C10 H10 0.9500 .
C11 C12 1.41(2) .
C12 C13 1.373(17) .
C12 H12 0.9500 .
C13 H13 0.9500 .
N6 C18 1.326(19) .
N6 C14 1.35(2) .
N6 Zn1 2.065(13) .
C14 C15 1.37(3) .
C14 H14 0.9500 .
C15 C16 1.41(2) .
C15 H15 0.9500 .
C16 C17 1.38(2) .
C17 C18 1.36(2) .
C17 H17 0.9500 .
C18 H18 0.9500 .
I1 Zn1 2.587(17) .
I2 Zn1 2.56(2) .
I5A Zn3 2.549(3) .
I6A Zn3 2.500(8) .
I9A Zn5 2.536(4) .
I10A Zn5 2.566(6) .
I1B Zn1 2.510(7) .
Zn1 N7 2.045(13) .
Zn1 I2B 2.536(4) .
I5B Zn3 2.28(5) .
I6B Zn3 2.66(3) .
I9B Zn5 2.52(2) .
I10B Zn5 2.45(2) .
N7 C23 1.34(2) .
N7 C19 1.37(2) .
C19 C20 1.34(2) .
C19 H19 0.9500 .
C20 C21 1.37(2) .
C20 H20 0.9500 .
C21 C22 1.36(2) .
C21 C24 1.47(2) .
C22 C23 1.41(3) .
C22 H22 0.9500 .
C23 H23 0.9500 .
C24 N8 1.34(2) .
C24 N10 1.35(2) .
N8 C25 1.330(19) .
C25 N9 1.320(19) .
C25 C34 1.51(2) .
N9 C26 1.339(19) .
C26 N10 1.326(19) .
C26 C29 1.46(2) .
N11 C27 1.330(19) .
N11 C31 1.356(18) .
N11 Zn2 2.064(12) .
C27 C28 1.37(2) .
C27 H27 0.9500 .
C28 C29 1.40(2) .
C28 H28 0.9500 .
C29 C30 1.41(2) .
C30 C31 1.35(2) .
C30 H30 0.9500 .
C31 H31 0.9500 .
I3 Zn2 2.536(2) .
Zn2 N5 2.073(11) 3_455
Zn2 I4 2.521(3) .
N12 C36 1.34(2) .
N12 C32 1.35(2) .
N12 Zn3 2.084(13) .
C32 C33 1.36(2) .
C32 H32 0.9500 .
C33 C34 1.36(2) .
C33 H33 0.9500 .
C34 C35 1.40(2) .
C35 C36 1.37(2) .
C35 H35 0.9500 .
C36 H36 0.9500 .
Zn3 N13 2.071(12) .
N13 C37 1.29(2) .
N13 C41 1.359(18) .
C37 C38 1.38(2) .
C37 H37 0.9500 .
C38 C39 1.35(2) .
C38 H38 0.9500 .
C39 C40 1.41(2) .
C39 C42 1.475(19) .
C40 C41 1.35(2) .
C40 H40 0.9500 .
C41 H41 0.9500 .
C42 N16 1.343(17) .
C42 N14 1.35(2) .
N14 C43 1.318(17) .
C43 N15 1.359(17) .
C43 C47 1.49(2) .
N15 C44 1.33(2) .
C44 N16 1.325(19) .
C44 C52 1.466(19) .
N17 C45 1.33(2) .
N17 C49 1.34(2) .
N17 Zn5 2.084(14) .
C45 C46 1.37(3) .
C45 H45 0.9500 .
C46 C47 1.44(2) .
C46 H46 0.9500 .
C47 C48 1.35(2) .
C48 C49 1.38(3) .
C48 H48 0.9500 .
C49 H49 0.9500 .
N18 C50 1.326(17) .
N18 C54 1.35(2) .
N18 Zn6 2.067(12) 3
C50 C51 1.38(2) .
C50 H50 0.9500 .
C51 C52 1.38(2) .
C51 H51 0.9500 .
C52 C53 1.400(19) .
C53 C54 1.39(2) .
C53 H53 0.9500 .
C54 H54 0.9500 .
I7 Zn4 2.489(3) .
Zn4 N1 2.076(12) 1_556
Zn4 N19 2.093(12) .
Zn4 I8 2.532(3) .
N19 C59 1.31(2) .
N19 C55 1.34(2) .
C55 C56 1.40(2) .
C55 H55 0.9500 .
C56 C57 1.37(2) .
C56 H56 0.9500 .
C57 C58 1.41(2) .
C57 C60 1.48(2) .
C58 C59 1.38(2) .
C58 H58 0.9500 .
C59 H59 0.9500 .
C60 N20 1.320(19) .
C60 N22 1.339(19) .
N20 C61 1.33(2) .
C61 N21 1.32(2) .
C61 C70 1.51(2) .
N21 C62 1.31(2) .
C62 N22 1.33(2) .
C62 C65 1.50(2) .
N23 C67 1.30(3) .
N23 C63 1.32(2) .
N23 Zn5 2.067(14) .
C63 C64 1.35(2) .
C63 H63 0.9500 .
C64 C65 1.36(2) .
C64 H64 0.9500 .
C65 C66 1.41(3) .
C66 C67 1.34(3) .
C66 H66 0.9500 .
C67 H67 0.9500 .
N24 C72 1.301(19) .
N24 C68 1.30(2) .
N24 Zn6 2.077(13) .
C68 C69 1.39(2) .
C68 H68 0.9500 .
C69 C70 1.35(2) .
C69 H69 0.9500 .
C70 C71 1.38(2) .
C71 C72 1.38(2) .
C71 H71 0.9500 .
C72 H72 0.9500 .
I11 Zn6 2.518(2) .
Zn6 N18 2.067(12) 3_445
Zn6 I12 2.522(3) .
C101 C102 1.45(3) .
C101 C110 1.51(3) .
C101 H73 0.9900 .
C101 H74 0.9900 .
C102 C103 1.55(3) .
C102 H75 0.9900 .
C102 H76 0.9900 .
C103 O101 1.19(3) .
C103 C104 1.48(4) .
C104 C105 1.32(3) .
C104 H85 0.9500 .
C105 C106 1.43(3) .
C105 C110 1.54(2) .
C106 C107 1.48(4) .
C106 H77 0.9900 .
C106 H78 0.9900 .
C107 C108 1.62(3) .
C107 H79 0.9900 .
C107 H80 0.9900 .
C108 C114 1.50(3) .
C108 C109 1.55(3) .
C108 H86 1.0000 .
C109 C111 1.53(3) .
C109 C110 1.57(3) .
C109 H87 1.0000 .
C110 C119 1.50(2) .
C111 O102 1.20(3) .
C111 C112 1.46(3) .
C112 C113 1.61(3) .
C112 H88 0.9900 .
C112 H89 0.9900 .
C113 C118 1.48(3) .
C113 C114 1.49(3) .
C113 C117 1.59(3) .
C114 C115 1.54(4) .
C114 H90 1.0000 .
C115 C116 1.57(4) .
C115 H81 0.9900 .
C115 H82 0.9900 .
C116 C117 1.42(4) .
C116 H83 0.9900 .
C116 H84 0.9900 .
C117 O103 1.41(3) .
C117 H91 1.0000 .
C118 H93 0.9800 .
C118 H94 0.9800 .
C118 H95 0.9800 .
C119 H96 0.9800 .
C119 H97 0.9800 .
C119 H98 0.9800 .
O103 H92 0.8400 .
C201 C202 1.46(4) .
C201 C210 1.51(3) .
C201 H135 0.9900 .
C201 H136 0.9900 .
C202 C203 1.56(4) .
C202 H137 0.9900 .
C202 H138 0.9900 .
C203 O201 1.18(3) .
C203 C204 1.48(4) .
C204 C205 1.30(3) .
C204 H139 0.9500 .
C205 C206 1.42(4) .
C205 C210 1.55(3) .
C206 C207 1.49(4) .
C206 H140 0.9900 .
C206 H141 0.9900 .
C207 C208 1.62(3) .
C207 H142 0.9900 .
C207 H143 0.9900 .
C208 C214 1.51(3) .
C208 C209 1.55(3) .
C208 H144 1.0000 .
C209 C211 1.53(3) .
C209 C210 1.55(3) .
C209 H145 1.0000 .
C210 C219 1.51(3) .
C211 O202 1.20(3) .
C211 C212 1.46(3) .
C212 C213 1.61(4) .
C212 H146 0.9900 .
C212 H147 0.9900 .
C213 C218 1.48(3) .
C213 C214 1.48(3) .
C213 C217 1.57(3) .
C214 C215 1.54(4) .
C214 H148 1.0000 .
C215 C216 1.56(4) .
C215 H149 0.9900 .
C215 H150 0.9900 .
C216 C217 1.43(4) .
C216 H151 0.9900 .
C216 H152 0.9900 .
C217 O203 1.42(3) .
C217 H153 1.0000 .
C218 H154 0.9800 .
C218 H155 0.9800 .
C218 H156 0.9800 .
C219 H157 0.9800 .
C219 H158 0.9800 .
C219 H159 0.9800 .
O203 H160 0.8400 .
C301 C302 1.46(4) .
C301 C310 1.50(4) .
C301 H161 0.9900 .
C301 H162 0.9900 .
C302 C303 1.55(4) .
C302 H163 0.9900 .
C302 H164 0.9900 .
C303 O301 1.18(3) .
C303 C304 1.46(4) .
C304 C305 1.32(4) .
C304 H181 0.9500 .
C305 C306 1.41(4) .
C305 C310 1.54(3) .
C306 C307 1.47(4) .
C306 H165 0.9900 .
C306 H166 0.9900 .
C307 C308 1.62(3) .
C307 H167 0.9900 .
C307 H168 0.9900 .
C308 C314 1.52(3) .
C308 C309 1.55(3) .
C308 H182 1.0000 .
C309 C311 1.54(3) .
C309 C310 1.55(3) .
C309 H183 1.0000 .
C310 C319 1.50(3) .
C311 O302 1.20(3) .
C311 C312 1.47(3) .
C312 C313 1.61(4) .
C312 H169 0.9900 .
C312 H170 0.9900 .
C313 C314 1.50(3) .
C313 C318 1.50(3) .
C313 C317 1.58(4) .
C314 C315 1.56(4) .
C314 H184 1.0000 .
C315 C316 1.58(4) .
C315 H171 0.9900 .
C315 H172 0.9900 .
C316 C317 1.44(4) .
C316 H173 0.9900 .
C316 H174 0.9900 .
C317 O303 1.40(3) .
C317 H185 1.0000 .
C318 H175 0.9800 .
C318 H176 0.9800 .
C318 H177 0.9800 .
C319 H178 0.9800 .
C319 H179 0.9800 .
C319 H180 0.9800 .
O303 H186 0.8400 .
C90A C95A 1.54(3) .
C90A C91A 1.55(3) .
C90A H90A 0.9900 .
C90A H90B 0.9900 .
C91A C92A 1.55(3) .
C91A H91A 0.9900 .
C91A H91B 0.9900 .
C92A C93A 1.56(3) .
C92A H92A 0.9900 .
C92A H92B 0.9900 .
C93A C94A 1.56(3) .
C93A H93A 0.9900 .
C93A H93B 0.9900 .
C94A C95A 1.54(3) .
C94A H94A 0.9900 .
C94A H94B 0.9900 .
C95A H95A 0.9900 .
C95A H95B 0.9900 .
C90B C91B 1.54(3) .
C90B C95B 1.55(3) .
C90B H90C 0.9900 .
C90B H90D 0.9900 .
C91B C92B 1.53(3) .
C91B H91C 0.9900 .
C91B H91D 0.9900 .
C92B C93B 1.53(3) .
C92B H92C 0.9900 .
C92B H92D 0.9900 .
C93B C94B 1.55(3) .
C93B H93C 0.9900 .
C93B H93D 0.9900 .
C94B C95B 1.54(3) .
C94B H94C 0.9900 .
C94B H94D 0.9900 .
C95B H95C 0.9900 .
C95B H95D 0.9900 .
C90C C95C 1.52(3) .
C90C C91C 1.52(3) .
C90C H90E 0.9900 .
C90C H90F 0.9900 .
C91C C92C 1.52(3) .
C91C H91E 0.9900 .
C91C H91F 0.9900 .
C92C C93C 1.52(3) .
C92C H92E 0.9900 .
C92C H92F 0.9900 .
C93C C94C 1.52(3) .
C93C H93E 0.9900 .
C93C H93F 0.9900 .
C94C C95C 1.52(3) .
C94C H94E 0.9900 .
C94C H94F 0.9900 .
C95C H95E 0.9900 .
C95C H95F 0.9900 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1 I1 0.95 3.23 3.99(3) 138.6 1_545
C1 H1 I1B 0.95 3.15 3.94(2) 140.9 1_545
C4 H4 I4 0.95 3.19 3.823(17) 125.5 2
C5 H5 I4 0.95 3.23 3.86(2) 125.3 2
C5 H5 N19 0.95 2.68 3.27(2) 121.2 1_554
C9 H9 I7 0.95 3.21 3.844(16) 125.9 4_556
C12 H12 I2B 0.95 3.30 4.023(16) 134.0 1_545
C13 H13 I4 0.95 3.10 3.746(14) 126.5 3_545
C14 H14 I1 0.95 3.12 3.74(3) 124.0 .
C14 H14 I1B 0.95 3.12 3.698(19) 121.1 .
C15 H15 O201 0.95 2.64 3.32(4) 128.7 2
C17 H17 O101 0.95 2.61 3.15(2) 116.3 .
C18 H18 O101 0.95 2.55 3.16(2) 121.8 .
C19 H19 I2 0.95 3.06 3.71(2) 126.6 .
C19 H19 I2B 0.95 3.06 3.695(18) 125.6 .
C23 H23 I1 0.95 3.28 3.81(3) 117.7 .
C31 H31 I3 0.95 3.05 3.701(16) 126.9 .
C32 H32 I5A 0.95 3.20 3.826(16) 125.5 .
C32 H32 I5B 0.95 3.07 3.64(4) 120.2 .
C36 H36 I6A 0.95 3.15 3.754(18) 123.2 .
C36 H36 I6B 0.95 3.04 3.71(3) 129.6 .
C37 H37 I12 0.95 3.31 3.80(2) 114.2 2_556
C38 H38 I12 0.95 3.30 3.789(19) 114.0 2_556
C41 H41 I10A 0.95 3.21 3.93(2) 134.3 1_565
C41 H41 I10B 0.95 3.08 3.83(3) 136.4 1_565
C45 H45 I9B 0.95 3.21 3.83(4) 123.8 .
C45 H45 O103 0.95 2.55 3.44(3) 157.2 4_546
C49 H49 I10A 0.95 3.06 3.70(2) 125.9 .
C49 H49 I10B 0.95 3.11 3.70(3) 121.8 .
C50 H50 I12 0.95 3.11 3.760(16) 127.4 3
C51 H51 I9A 0.95 3.29 3.954(18) 129.0 1_565
C54 H54 I6A 0.95 3.18 3.819(19) 125.9 4_546
C54 H54 I6B 0.95 3.10 3.74(3) 125.9 4_546
C55 H55 I8 0.95 3.15 3.795(15) 126.6 .
C59 H59 I7 0.95 3.12 3.749(19) 125.5 .
C63 H63 I9A 0.95 3.20 3.823(17) 124.9 .
C63 H63 I9B 0.95 3.18 3.78(3) 123.3 .
C72 H72 I11 0.95 3.13 3.789(16) 127.8 .
C102 H75 O203 0.99 2.64 3.60(4) 165.0 .
C104 H85 I2 0.95 3.11 4.03(4) 161.8 .
C104 H85 I2B 0.95 3.26 4.17(3) 160.5 .
C109 H87 I11 1.00 3.15 4.108(18) 161.2 2_556
C112 H88 I9A 0.99 3.19 4.14(2) 161.1 4_556
C112 H88 I9B 0.99 3.03 3.96(4) 157.0 4_556
C117 H91 I12 1.00 3.27 4.13(3) 145.5 2_556
O103 H92 I9A 0.84 3.30 3.95(3) 135.6 4_556
O103 H92 I9B 0.84 3.04 3.67(5) 133.6 4_556
C302 H164 I12 0.99 3.15 4.07(6) 156.5 .
O303 H186 O203 0.84 2.45 2.92(8) 116.6 4_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
C5 N1 C1 C2 4(3) .
Zn4 N1 C1 C2 -165.2(13) 1_554
N1 C1 C2 C3 -3(3) .
C1 C2 C3 C4 -1(3) .
C1 C2 C3 C6 176.3(15) .
C2 C3 C4 C5 4(4) .
C6 C3 C4 C5 -174(2) .
C1 N1 C5 C4 -1(5) .
Zn4 N1 C5 C4 169(2) 1_554
C3 C4 C5 N1 -3(5) .
C2 C3 C6 N4 -169.2(17) .
C4 C3 C6 N4 8(2) .
C2 C3 C6 N2 13(2) .
C4 C3 C6 N2 -169.4(18) .
N4 C6 N2 C7 4(2) .
C3 C6 N2 C7 -178.7(13) .
C6 N2 C7 N3 -3(2) .
C6 N2 C7 C11 176.9(12) .
N2 C7 N3 C8 -1(2) .
C11 C7 N3 C8 179.8(12) .
C7 N3 C8 N4 4(2) .
C7 N3 C8 C16 -174.8(13) .
N3 C8 N4 C6 -3(2) .
C16 C8 N4 C6 175.6(14) .
N2 C6 N4 C8 -1(2) .
C3 C6 N4 C8 -179.0(14) .
C13 N5 C9 C10 -3(2) .
Zn2 N5 C9 C10 177.6(13) 3_545
N5 C9 C10 C11 5(3) .
C9 C10 C11 C12 -2(2) .
C9 C10 C11 C7 177.6(14) .
N3 C7 C11 C10 6(2) .
N2 C7 C11 C10 -174.0(14) .
N3 C7 C11 C12 -174.9(13) .
N2 C7 C11 C12 5.4(18) .
C10 C11 C12 C13 -2(2) .
C7 C11 C12 C13 178.8(13) .
C9 N5 C13 C12 -1(2) .
Zn2 N5 C13 C12 178.5(11) 3_545
C11 C12 C13 N5 3(2) .
C18 N6 C14 C15 -5(3) .
Zn1 N6 C14 C15 176.7(15) .
N6 C14 C15 C16 2(3) .
C14 C15 C16 C17 0(3) .
C14 C15 C16 C8 -176.0(17) .
N4 C8 C16 C17 -157.1(15) .
N3 C8 C16 C17 21(2) .
N4 C8 C16 C15 18(2) .
N3 C8 C16 C15 -163.1(15) .
C15 C16 C17 C18 2(2) .
C8 C16 C17 C18 177.6(15) .
C14 N6 C18 C17 7(2) .
Zn1 N6 C18 C17 -174.6(12) .
C16 C17 C18 N6 -6(3) .
C23 N7 C19 C20 4(4) .
Zn1 N7 C19 C20 -180(2) .
N7 C19 C20 C21 -4(4) .
C19 C20 C21 C22 2(4) .
C19 C20 C21 C24 -178(2) .
C20 C21 C22 C23 0(4) .
C24 C21 C22 C23 -180(3) .
C19 N7 C23 C22 -2(4) .
Zn1 N7 C23 C22 -178(2) .
C21 C22 C23 N7 0(5) .
C22 C21 C24 N8 -153(2) .
C20 C21 C24 N8 27(3) .
C22 C21 C24 N10 27(3) .
C20 C21 C24 N10 -153.2(19) .
N10 C24 N8 C25 4(2) .
C21 C24 N8 C25 -176.5(15) .
C24 N8 C25 N9 1(2) .
C24 N8 C25 C34 -175.0(12) .
N8 C25 N9 C26 -4(2) .
C34 C25 N9 C26 171.7(12) .
C25 N9 C26 N10 3(2) .
C25 N9 C26 C29 -174.0(13) .
N9 C26 N10 C24 1(2) .
C29 C26 N10 C24 178.1(14) .
N8 C24 N10 C26 -5(2) .
C21 C24 N10 C26 175.7(15) .
C31 N11 C27 C28 4(3) .
Zn2 N11 C27 C28 -179.4(15) .
N11 C27 C28 C29 -3(3) .
C27 C28 C29 C30 2(3) .
C27 C28 C29 C26 -179.0(17) .
N10 C26 C29 C28 -25(2) .
N9 C26 C29 C28 152.4(16) .
N10 C26 C29 C30 153.1(16) .
N9 C26 C29 C30 -29(2) .
C28 C29 C30 C31 -3(3) .
C26 C29 C30 C31 178.8(16) .
C29 C30 C31 N11 4(3) .
C27 N11 C31 C30 -4(2) .
Zn2 N11 C31 C30 179.3(13) .
C36 N12 C32 C33 0(2) .
Zn3 N12 C32 C33 -170.8(11) .
N12 C32 C33 C34 1(2) .
C32 C33 C34 C35 -2(2) .
C32 C33 C34 C25 178.3(13) .
N9 C25 C34 C33 -6(2) .
N8 C25 C34 C33 170.7(13) .
N9 C25 C34 C35 175.0(14) .
N8 C25 C34 C35 -8(2) .
C33 C34 C35 C36 2(2) .
C25 C34 C35 C36 -178.8(14) .
C32 N12 C36 C35 -1(2) .
Zn3 N12 C36 C35 170.7(13) .
C34 C35 C36 N12 0(3) .
C41 N13 C37 C38 -4(3) .
Zn3 N13 C37 C38 -171.3(18) .
N13 C37 C38 C39 2(3) .
C37 C38 C39 C40 0(3) .
C37 C38 C39 C42 -179.7(18) .
C38 C39 C40 C41 -1(3) .
C42 C39 C40 C41 179.1(15) .
C39 C40 C41 N13 -1(3) .
C37 N13 C41 C40 3(3) .
Zn3 N13 C41 C40 170.0(13) .
C38 C39 C42 N16 -179.1(17) .
C40 C39 C42 N16 1(2) .
C38 C39 C42 N14 2(2) .
C40 C39 C42 N14 -178.3(15) .
N16 C42 N14 C43 -4(2) .
C39 C42 N14 C43 175.7(14) .
C42 N14 C43 N15 7(2) .
C42 N14 C43 C47 -172.3(14) .
N14 C43 N15 C44 -7(2) .
C47 C43 N15 C44 172.7(14) .
C43 N15 C44 N16 3(2) .
C43 N15 C44 C52 -179.4(14) .
N15 C44 N16 C42 0(2) .
C52 C44 N16 C42 -177.6(14) .
N14 C42 N16 C44 0(2) .
C39 C42 N16 C44 -179.2(14) .
C49 N17 C45 C46 4(3) .
Zn5 N17 C45 C46 177.9(14) .
N17 C45 C46 C47 -5(3) .
C45 C46 C47 C48 5(2) .
C45 C46 C47 C43 -173.2(15) .
N14 C43 C47 C48 -14(2) .
N15 C43 C47 C48 166.3(15) .
N14 C43 C47 C46 163.6(14) .
N15 C43 C47 C46 -16(2) .
C46 C47 C48 C49 -4(3) .
C43 C47 C48 C49 174.0(17) .
C45 N17 C49 C48 -3(3) .
Zn5 N17 C49 C48 -177.4(16) .
C47 C48 C49 N17 3(3) .
C54 N18 C50 C51 1(3) .
Zn6 N18 C50 C51 -177.8(14) 3
N18 C50 C51 C52 0(3) .
C50 C51 C52 C53 0(3) .
C50 C51 C52 C44 -179.4(16) .
N16 C44 C52 C51 -13(2) .
N15 C44 C52 C51 168.7(16) .
N16 C44 C52 C53 167.8(16) .
N15 C44 C52 C53 -10(2) .
C51 C52 C53 C54 0(3) .
C44 C52 C53 C54 179.3(17) .
C50 N18 C54 C53 -1(3) .
Zn6 N18 C54 C53 177.9(15) 3
C52 C53 C54 N18 0(3) .
C59 N19 C55 C56 -3(2) .
Zn4 N19 C55 C56 166.7(10) .
N19 C55 C56 C57 2(2) .
C55 C56 C57 C58 2(2) .
C55 C56 C57 C60 -177.0(13) .
C56 C57 C58 C59 -5(2) .
C60 C57 C58 C59 174.4(14) .
C55 N19 C59 C58 0(2) .
Zn4 N19 C59 C58 -169.4(14) .
C57 C58 C59 N19 4(3) .
C56 C57 C60 N20 -5.7(19) .
C58 C57 C60 N20 175.0(13) .
C56 C57 C60 N22 177.9(13) .
C58 C57 C60 N22 -1(2) .
N22 C60 N20 C61 5(2) .
C57 C60 N20 C61 -171.4(12) .
C60 N20 C61 N21 -4(2) .
C60 N20 C61 C70 175.0(12) .
N20 C61 N21 C62 0(2) .
C70 C61 N21 C62 -179.3(13) .
C61 N21 C62 N22 5(2) .
C61 N21 C62 C65 -179.5(14) .
N21 C62 N22 C60 -4(2) .
C65 C62 N22 C60 -180.0(14) .
N20 C60 N22 C62 -1(2) .
C57 C60 N22 C62 175.2(12) .
C67 N23 C63 C64 1(4) .
Zn5 N23 C63 C64 -179.5(17) .
N23 C63 C64 C65 3(3) .
C63 C64 C65 C66 -1(4) .
C63 C64 C65 C62 -178(2) .
N21 C62 C65 C64 171.6(18) .
N22 C62 C65 C64 -12(3) .
N21 C62 C65 C66 -5(3) .
N22 C62 C65 C66 171(3) .
C64 C65 C66 C67 -4(5) .
C62 C65 C66 C67 173(3) .
C63 N23 C67 C66 -7(6) .
Zn5 N23 C67 C66 173(4) .
C65 C66 C67 N23 9(7) .
C72 N24 C68 C69 1(3) .
Zn6 N24 C68 C69 179.9(18) .
N24 C68 C69 C70 -1(4) .
C68 C69 C70 C71 4(3) .
C68 C69 C70 C61 176.8(19) .
N21 C61 C70 C69 25(2) .
N20 C61 C70 C69 -154.2(17) .
N21 C61 C70 C71 -161.8(15) .
N20 C61 C70 C71 19(2) .
C69 C70 C71 C72 -6(2) .
C61 C70 C71 C72 -179.1(14) .
C68 N24 C72 C71 -4(3) .
Zn6 N24 C72 C71 177.5(13) .
C70 C71 C72 N24 6(3) .
C110 C101 C102 C103 -50(3) .
C101 C102 C103 O101 -155(3) .
C101 C102 C103 C104 27(3) .
O101 C103 C104 C105 180(3) .
C102 C103 C104 C105 -2(4) .
C103 C104 C105 C106 173(2) .
C103 C104 C105 C110 -2(4) .
C104 C105 C106 C107 132(2) .
C110 C105 C106 C107 -53(3) .
C105 C106 C107 C108 54(3) .
C106 C107 C108 C114 -178(2) .
C106 C107 C108 C109 -54(3) .
C114 C108 C109 C111 -50(2) .
C107 C108 C109 C111 -175.7(18) .
C114 C108 C109 C110 179.6(16) .
C107 C108 C109 C110 53(2) .
C102 C101 C110 C119 -69(3) .
C102 C101 C110 C105 46(3) .
C102 C101 C110 C109 164(2) .
C104 C105 C110 C119 101(2) .
C106 C105 C110 C119 -74(3) .
C104 C105 C110 C101 -18(3) .
C106 C105 C110 C101 168(2) .
C104 C105 C110 C109 -139(2) .
C106 C105 C110 C109 46(2) .
C111 C109 C110 C119 -61(2) .
C108 C109 C110 C119 67(2) .
C111 C109 C110 C101 64(2) .
C108 C109 C110 C101 -167.6(16) .
C111 C109 C110 C105 -176.3(16) .
C108 C109 C110 C105 -47.7(19) .
C108 C109 C111 O102 -129(2) .
C110 C109 C111 O102 3(3) .
C108 C109 C111 C112 52(2) .
C110 C109 C111 C112 -176.3(18) .
O102 C111 C112 C113 123(2) .
C109 C111 C112 C113 -57(3) .
C111 C112 C113 C118 -64(2) .
C111 C112 C113 C114 60(2) .
C111 C112 C113 C117 170(2) .
C118 C113 C114 C108 58(3) .
C117 C113 C114 C108 176.2(19) .
C112 C113 C114 C108 -63(2) .
C118 C113 C114 C115 -69(3) .
C117 C113 C114 C115 49(2) .
C112 C113 C114 C115 170.2(19) .
C109 C108 C114 C113 59(2) .
C107 C108 C114 C113 -178(2) .
C109 C108 C114 C115 176.4(19) .
C107 C108 C114 C115 -61(3) .
C113 C114 C115 C116 -33(2) .
C108 C114 C115 C116 -156(2) .
C114 C115 C116 C117 3(3) .
C115 C116 C117 O103 149(2) .
C115 C116 C117 C113 27(3) .
C118 C113 C117 O103 -46(3) .
C114 C113 C117 O103 -167(2) .
C112 C113 C117 O103 79(3) .
C118 C113 C117 C116 74(3) .
C114 C113 C117 C116 -48(3) .
C112 C113 C117 C116 -162(2) .
C210 C201 C202 C203 -55(6) .
C201 C202 C203 O201 -136(6) .
C201 C202 C203 C204 28(7) .
O201 C203 C204 C205 163(6) .
C202 C203 C204 C205 0(9) .
C203 C204 C205 C206 168(5) .
C203 C204 C205 C210 -5(8) .
C204 C205 C206 C207 135(5) .
C210 C205 C206 C207 -51(5) .
C205 C206 C207 C208 55(5) .
C206 C207 C208 C214 -176(3) .
C206 C207 C208 C209 -55(4) .
C214 C208 C209 C211 -52(3) .
C207 C208 C209 C211 -174(3) .
C214 C208 C209 C210 175(3) .
C207 C208 C209 C210 53(3) .
C202 C201 C210 C219 -66(5) .
C202 C201 C210 C205 48(5) .
C202 C201 C210 C209 169(4) .
C204 C205 C210 C219 99(5) .
C206 C205 C210 C219 -74(4) .
C204 C205 C210 C201 -17(6) .
C206 C205 C210 C201 170(3) .
C204 C205 C210 C209 -141(5) .
C206 C205 C210 C209 46(4) .
C211 C209 C210 C219 -60(4) .
C208 C209 C210 C219 69(4) .
C211 C209 C210 C201 64(4) .
C208 C209 C210 C201 -167(3) .
C211 C209 C210 C205 -177(3) .
C208 C209 C210 C205 -48(3) .
C208 C209 C211 O202 -136(4) .
C210 C209 C211 O202 -4(6) .
C208 C209 C211 C212 48(4) .
C210 C209 C211 C212 180(3) .
O202 C211 C212 C213 133(4) .
C209 C211 C212 C213 -50(4) .
C211 C212 C213 C218 -71(3) .
C211 C212 C213 C214 57(4) .
C211 C212 C213 C217 168(3) .
C218 C213 C214 C208 54(3) .
C217 C213 C214 C208 174(3) .
C212 C213 C214 C208 -66(3) .
C218 C213 C214 C215 -74(3) .
C217 C213 C214 C215 46(3) .
C212 C213 C214 C215 167(3) .
C209 C208 C214 C213 66(3) .
C207 C208 C214 C213 -175(3) .
C209 C208 C214 C215 -177(3) .
C207 C208 C214 C215 -58(4) .
C213 C214 C215 C216 -37(3) .
C208 C214 C215 C216 -159(3) .
C214 C215 C216 C217 13(4) .
C215 C216 C217 O203 141(4) .
C215 C216 C217 C213 15(4) .
C218 C213 C217 O203 -30(4) .
C214 C213 C217 O203 -156(3) .
C212 C213 C217 O203 90(4) .
C218 C213 C217 C216 87(4) .
C214 C213 C217 C216 -39(4) .
C212 C213 C217 C216 -153(3) .
C310 C301 C302 C303 -49(7) .
C301 C302 C303 O301 -155(8) .
C301 C302 C303 C304 26(10) .
O301 C303 C304 C305 -175(8) .
C302 C303 C304 C305 4(12) .
C303 C304 C305 C306 180(7) .
C303 C304 C305 C310 -14(12) .
C304 C305 C306 C307 125(7) .
C310 C305 C306 C307 -43(7) .
C305 C306 C307 C308 53(7) .
C306 C307 C308 C314 177(5) .
C306 C307 C308 C309 -57(5) .
C314 C308 C309 C311 -43(4) .
C307 C308 C309 C311 -170(4) .
C314 C308 C309 C310 -172(3) .
C307 C308 C309 C310 62(4) .
C302 C301 C310 C319 -76(5) .
C302 C301 C310 C305 37(5) .
C302 C301 C310 C309 156(4) .
C304 C305 C310 C301 -6(8) .
C306 C305 C310 C301 160(5) .
C304 C305 C310 C319 109(7) .
C306 C305 C310 C319 -85(5) .
C304 C305 C310 C309 -126(7) .
C306 C305 C310 C309 40(5) .
C311 C309 C310 C301 62(5) .
C308 C309 C310 C301 -172(3) .
C311 C309 C310 C319 -62(5) .
C308 C309 C310 C319 64(4) .
C311 C309 C310 C305 179(4) .
C308 C309 C310 C305 -55(4) .
C308 C309 C311 O302 -130(6) .
C310 C309 C311 O302 0(8) .
C308 C309 C311 C312 45(6) .
C310 C309 C311 C312 175(4) .
O302 C311 C312 C313 119(7) .
C309 C311 C312 C313 -56(6) .
C311 C312 C313 C314 60(4) .
C311 C312 C313 C318 -72(5) .
C311 C312 C313 C317 169(4) .
C318 C313 C314 C308 66(4) .
C317 C313 C314 C308 -179(4) .
C312 C313 C314 C308 -60(4) .
C318 C313 C314 C315 -63(4) .
C317 C313 C314 C315 53(4) .
C312 C313 C314 C315 171(3) .
C309 C308 C314 C313 57(5) .
C307 C308 C314 C313 175(4) .
C309 C308 C314 C315 172(4) .
C307 C308 C314 C315 -70(5) .
C313 C314 C315 C316 -37(5) .
C308 C314 C315 C316 -160(4) .
C314 C315 C316 C317 6(7) .
C315 C316 C317 O303 148(5) .
C315 C316 C317 C313 26(6) .
C314 C313 C317 O303 -166(4) .
C318 C313 C317 O303 -39(5) .
C312 C313 C317 O303 83(5) .
C314 C313 C317 C316 -51(4) .
C318 C313 C317 C316 76(5) .
C312 C313 C317 C316 -162(4) .
C95A C90A C91A C92A -80(8) .
C90A C91A C92A C93A 51(14) .
C91A C92A C93A C94A 21(15) .
C92A C93A C94A C95A -79(8) .
C91A C90A C95A C94A 21(15) .
C93A C94A C95A C90A 51(14) .
C95B C90B C91B C92B -64(9) .
C90B C91B C92B C93B 49(11) .
C91B C92B C93B C94B 18(12) .
C92B C93B C94B C95B -74(8) .
C93B C94B C95B C90B 58(10) .
C91B C90B C95B C94B 8(12) .
C95C C90C C91C C92C 52(9) .
C90C C91C C92C C93C -51(10) .
C91C C92C C93C C94C 3(13) .
C92C C93C C94C C95C 45(11) .
C91C C90C C95C C94C -3(12) .
C93C C94C C95C C90C -45(11) .
