#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/02/4110291.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_4110291
loop_
_publ_author_name
'Masaki Kawano'
'Takehide Kawamichi'
'Tsuyoshi Haneda'
'Takahiro Kojima'
'Makoto Fujita'
_publ_contact_author             'Masaki Kawano'
_publ_contact_author_email       mkawano@appchem.t.u-tokyo.ac.jp
_publ_section_title
;
 The Modular Synthesis of Functional Porous Coordination Networks
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15418
_journal_page_last               15419
_journal_paper_doi               10.1021/ja0752540
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C79.82 H58.51 I6 N17.3 O8.59 Zn3'
_chemical_formula_weight         2354.93
_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                   27.286(3)
_cell_length_b                   13.6997(17)
_cell_length_c                   45.829(6)
_cell_measurement_reflns_used    8530
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      27.561
_cell_measurement_theta_min      2.287
_cell_volume                     17131(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      80(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker SMART CCD area detector system'
_diffrn_measurement_method       omega_scan
_diffrn_radiation_monochromator  'focusing mirror'
_diffrn_radiation_source         'fine focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_limit_l_min       -62
_diffrn_reflns_number            194235
_diffrn_reflns_theta_full        28.90
_diffrn_reflns_theta_max         28.90
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    3.060
_exptl_absorpt_correction_T_max  0.7495
_exptl_absorpt_correction_T_min  0.5797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_description       needle
_exptl_crystal_F_000             9082
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.122
_refine_diff_density_min         -3.057
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1682
_refine_ls_number_reflns         21639
_refine_ls_number_restraints     3212
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0709
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0446P)²+184.7831P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1579
_refine_ls_wR_factor_ref         0.1651
_reflns_number_gt                17876
_reflns_number_total             21639
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0752540-file002_4.cif
_cod_data_source_block           1amino_3e
_cod_original_formula_sum        'C79.82 H58.51 I6 N17.30 O8.59 Zn3'
_cod_database_code               4110291
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
Zn1 Zn 0.24633(3) -0.15660(6) 0.311444(15) 0.02843(16) Uani 1 1 d . . .
Zn2 Zn -0.03019(3) 0.14159(6) 0.09069(2) 0.03662(19) Uani 1 1 d . . .
Zn3 Zn 0.45118(3) 0.13970(6) 0.071993(16) 0.02932(16) Uani 1 1 d . . .
I1 I 0.337270(18) -0.17113(5) 0.322769(11) 0.04765(14) Uani 1 1 d . . .
I2 I 0.194744(19) -0.31047(3) 0.304062(11) 0.04069(12) Uani 1 1 d . . .
I3 I -0.07770(2) 0.22549(5) 0.13098(2) 0.0742(2) Uani 1 1 d . . .
I4 I -0.01494(2) 0.22111(4) 0.041310(15) 0.06303(19) Uani 1 1 d . . .
I5 I 0.45111(2) 0.32339(4) 0.064236(13) 0.04842(13) Uani 1 1 d . . .
I6 I 0.517676(16) 0.04456(5) 0.098307(12) 0.04747(14) Uani 1 1 d . . .
C1 C 0.0725(3) 0.4503(5) 0.39393(17) 0.0386(16) Uani 1 1 d . . .
H1A H 0.0681 0.4751 0.3748 0.046 Uiso 1 1 calc R . .
C2 C 0.0899(3) 0.3569(5) 0.39746(15) 0.0358(15) Uani 1 1 d . . .
H2A H 0.0970 0.3176 0.3809 0.043 Uiso 1 1 calc R . .
C3 C 0.0689(3) 0.4737(6) 0.44364(17) 0.0451(18) Uani 1 1 d . . .
H3A H 0.0626 0.5152 0.4598 0.054 Uiso 1 1 calc R . .
C4 C 0.0856(3) 0.3796(5) 0.44863(17) 0.047(2) Uani 1 1 d . . .
H4A H 0.0891 0.3560 0.4680 0.056 Uiso 1 1 calc R . .
C5 C 0.0970(2) 0.3205(4) 0.42520(14) 0.0297(13) Uani 1 1 d . . .
C6 C 0.1132(2) 0.2185(4) 0.43015(14) 0.0279(12) Uani 1 1 d . . .
C7 C 0.0521(3) 0.0227(5) 0.52865(15) 0.0337(14) Uani 1 1 d . . .
H7A H 0.0325 0.0549 0.5428 0.040 Uiso 1 1 calc R . .
C8 C 0.0673(2) 0.0736(5) 0.50472(14) 0.0328(14) Uani 1 1 d . . .
H8A H 0.0581 0.1400 0.5024 0.039 Uiso 1 1 calc R . .
C9 C 0.0905(3) -0.1163(5) 0.51220(14) 0.0351(15) Uani 1 1 d . . .
H9A H 0.0978 -0.1836 0.5146 0.042 Uiso 1 1 calc R . .
C10 C 0.1077(3) -0.0689(5) 0.48759(15) 0.0370(15) Uani 1 1 d . . .
H10A H 0.1271 -0.1026 0.4736 0.044 Uiso 1 1 calc R . .
C11 C 0.0961(2) 0.0288(5) 0.48373(14) 0.0300(13) Uani 1 1 d . . .
C12 C 0.1127(2) 0.0820(5) 0.45729(13) 0.0289(13) Uani 1 1 d . . .
C13 C 0.1908(3) -0.1239(5) 0.36574(14) 0.0317(14) Uani 1 1 d . . .
H13A H 0.1896 -0.1932 0.3657 0.038 Uiso 1 1 calc R . .
C14 C 0.1703(2) -0.0741(4) 0.38881(14) 0.0307(13) Uani 1 1 d . . .
H14A H 0.1561 -0.1089 0.4046 0.037 Uiso 1 1 calc R . .
C15 C 0.2126(3) 0.0197(5) 0.34345(15) 0.0369(15) Uani 1 1 d . . .
H15A H 0.2277 0.0530 0.3276 0.044 Uiso 1 1 calc R . .
C16 C 0.1919(3) 0.0739(5) 0.36555(16) 0.0366(15) Uani 1 1 d . . .
H16A H 0.1925 0.1432 0.3648 0.044 Uiso 1 1 calc R . .
C17 C 0.1704(2) 0.0266(5) 0.38878(13) 0.0266(12) Uani 1 1 d . . .
C18 C 0.1469(2) 0.0809(4) 0.41279(13) 0.0267(12) Uani 1 1 d . . .
C21 C 0.2771(2) -0.0447(4) 0.25895(13) 0.0248(11) Uani 1 1 d . . .
H21A H 0.3085 -0.0467 0.2679 0.030 Uiso 1 1 calc R . .
C22 C 0.2734(2) -0.0097(4) 0.23072(12) 0.0240(11) Uani 1 1 d . . .
H22A H 0.3018 0.0108 0.2204 0.029 Uiso 1 1 calc R . .
C23 C 0.1940(2) -0.0671(5) 0.26227(14) 0.0341(15) Uani 1 1 d . . .
H23A H 0.1661 -0.0856 0.2733 0.041 Uiso 1 1 calc R . .
C24 C 0.1873(2) -0.0320(5) 0.23412(13) 0.0308(13) Uani 1 1 d . . .
H24A H 0.1552 -0.0265 0.2262 0.037 Uiso 1 1 calc R . .
C25 C 0.2276(2) -0.0052(4) 0.21788(12) 0.0202(11) Uani 1 1 d . . .
C26 C 0.2225(2) 0.0256(4) 0.18712(12) 0.0202(11) Uani 1 1 d . . .
C27 C 0.0405(2) 0.0891(6) 0.13783(16) 0.0419(17) Uani 1 1 d . . .
H27A H 0.0118 0.0911 0.1496 0.050 Uiso 1 1 calc R . .
C28 C 0.0852(3) 0.0714(6) 0.15126(16) 0.0434(18) Uani 1 1 d . . .
H28A H 0.0869 0.0594 0.1717 0.052 Uiso 1 1 calc R . .
C29 C 0.0764(2) 0.1000(5) 0.09298(14) 0.0313(13) Uani 1 1 d . . .
H29A H 0.0733 0.1078 0.0725 0.038 Uiso 1 1 calc R . .
C30 C 0.1225(2) 0.0858(5) 0.10462(13) 0.0294(13) Uani 1 1 d . . .
H30A H 0.1505 0.0858 0.0923 0.035 Uiso 1 1 calc R . .
C31 C 0.1274(2) 0.0715(4) 0.13435(13) 0.0247(12) Uani 1 1 d . . .
C32 C 0.1759(2) 0.0592(4) 0.14802(12) 0.0217(11) Uani 1 1 d . . .
C33 C 0.3434(2) 0.1170(5) 0.08229(13) 0.0291(13) Uani 1 1 d . . .
H33A H 0.3415 0.1357 0.0624 0.035 Uiso 1 1 calc R . .
C34 C 0.3006(2) 0.1012(5) 0.09723(13) 0.0279(12) Uani 1 1 d . . .
H34A H 0.2699 0.1079 0.0877 0.034 Uiso 1 1 calc R . .
C35 C 0.3897(2) 0.0805(5) 0.12265(13) 0.0288(13) Uani 1 1 d . . .
H35A H 0.4209 0.0717 0.1314 0.035 Uiso 1 1 calc R . .
C36 C 0.3486(2) 0.0652(4) 0.13932(13) 0.0256(12) Uani 1 1 d . . .
H36A H 0.3513 0.0479 0.1593 0.031 Uiso 1 1 calc R . .
C37 C 0.3030(2) 0.0755(4) 0.12630(12) 0.0209(11) Uani 1 1 d . . .
C38 C 0.2578(2) 0.0607(4) 0.14382(12) 0.0209(11) Uani 1 1 d . . .
N1 N 0.06156(19) 0.5075(4) 0.41682(13) 0.0317(12) Uani 1 1 d . . .
N2 N 0.0639(2) -0.0714(4) 0.53280(11) 0.0277(11) Uani 1 1 d . . .
N3 N 0.2124(2) -0.0776(4) 0.34329(11) 0.0286(11) Uani 1 1 d . . .
N4 N 0.1011(2) 0.1769(4) 0.45537(12) 0.0326(12) Uani 1 1 d . . .
N5 N 0.1365(2) 0.0313(4) 0.43727(11) 0.0281(11) Uani 1 1 d . . .
N6 N 0.13583(19) 0.1741(4) 0.40826(12) 0.0274(11) Uani 1 1 d . . .
N21 N 0.23825(19) -0.0759(4) 0.27432(11) 0.0264(11) Uani 1 1 d . . .
N22 N 0.03584(19) 0.1033(4) 0.10947(13) 0.0326(12) Uani 1 1 d . . .
N23 N 0.38773(18) 0.1076(4) 0.09434(10) 0.0243(10) Uani 1 1 d . . .
N24 N 0.17727(17) 0.0355(3) 0.17627(10) 0.0214(9) Uani 1 1 d . . .
N25 N 0.21491(18) 0.0718(3) 0.13059(10) 0.0224(10) Uani 1 1 d . . .
N26 N 0.26412(17) 0.0379(3) 0.17191(10) 0.0195(9) Uani 1 1 d . . .
C101 C 0.2304(7) 0.2812(8) 0.1786(4) 0.038(5) Uani 0.271(15) 1 d PDU A 1
C102 C 0.2483(9) 0.2577(10) 0.2063(5) 0.050(5) Uani 0.271(15) 1 d PDU A 1
C103 C 0.2169(12) 0.2392(12) 0.2292(5) 0.057(6) Uani 0.271(15) 1 d PDU A 1
H10B H 0.2296 0.2227 0.2479 0.069 Uiso 0.271(15) 1 calc PR A 1
C104 C 0.1662(11) 0.245(3) 0.2249(6) 0.061(6) Uani 0.271(15) 1 d PDU A 1
H10C H 0.1443 0.2275 0.2402 0.073 Uiso 0.271(15) 1 calc PR A 1
C105 C 0.1483(9) 0.276(3) 0.1981(6) 0.051(6) Uani 0.271(15) 1 d PDU A 1
H10D H 0.1141 0.2867 0.1956 0.062 Uiso 0.271(15) 1 calc PR A 1
C106 C 0.1801(7) 0.291(4) 0.1747(5) 0.041(5) Uani 0.271(15) 1 d PDU A 1
C107 C 0.1605(7) 0.312(4) 0.1473(5) 0.047(5) Uani 0.271(15) 1 d PDU A 1
C108 C 0.1098(8) 0.323(3) 0.1438(6) 0.058(6) Uani 0.271(15) 1 d PDU A 1
H10E H 0.0889 0.3209 0.1603 0.069 Uiso 0.271(15) 1 calc PR A 1
C109 C 0.0901(9) 0.336(3) 0.1162(7) 0.063(7) Uani 0.271(15) 1 d PDU A 1
H10F H 0.0556 0.3386 0.1136 0.075 Uiso 0.271(15) 1 calc PR A 1
C110 C 0.1211(11) 0.346(3) 0.0923(6) 0.064(7) Uani 0.271(15) 1 d PDU A 1
H11A H 0.1077 0.3550 0.0733 0.077 Uiso 0.271(15) 1 calc PR A 1
C111 C 0.1715(10) 0.343(3) 0.0960(5) 0.061(6) Uani 0.271(15) 1 d PDU A 1
H11B H 0.1925 0.3539 0.0798 0.073 Uiso 0.271(15) 1 calc PR A 1
C112 C 0.1915(8) 0.325(4) 0.1235(5) 0.049(5) Uani 0.271(15) 1 d PDU A 1
C113 C 0.2423(8) 0.321(3) 0.1275(5) 0.047(5) Uani 0.271(15) 1 d PDU A 1
C114 C 0.2729(10) 0.338(3) 0.1036(5) 0.053(5) Uani 0.271(15) 1 d PDU A 1
H11C H 0.2592 0.3457 0.0847 0.063 Uiso 0.271(15) 1 calc PR A 1
C115 C 0.3233(9) 0.344(3) 0.1075(6) 0.052(6) Uani 0.271(15) 1 d PDU A 1
H11D H 0.3440 0.3605 0.0916 0.063 Uiso 0.271(15) 1 calc PR A 1
C116 C 0.3432(8) 0.325(3) 0.1348(6) 0.050(6) Uani 0.271(15) 1 d PDU A 1
H11E H 0.3778 0.3256 0.1373 0.060 Uiso 0.271(15) 1 calc PR A 1
C117 C 0.3131(7) 0.306(3) 0.1585(6) 0.052(6) Uani 0.271(15) 1 d PDU A 1
H11F H 0.3271 0.2948 0.1772 0.063 Uiso 0.271(15) 1 calc PR A 1
C118 C 0.2621(7) 0.303(3) 0.1549(5) 0.044(5) Uani 0.271(15) 1 d PDU A 1
N101 N 0.2979(9) 0.2312(15) 0.2123(7) 0.063(7) Uani 0.271(15) 1 d PDU A 1
H10G H 0.3058 0.2058 0.2293 0.075 Uiso 0.271(15) 1 calc PR A 1
H10H H 0.3207 0.2403 0.1989 0.075 Uiso 0.271(15) 1 calc PR A 1
C121 C 0.2635(6) 0.305(2) 0.1485(4) 0.039(3) Uani 0.484(17) 1 d PDU B 2
C122 C 0.3148(6) 0.3161(18) 0.1475(5) 0.048(4) Uani 0.484(17) 1 d PDU B 2
C123 C 0.3403(7) 0.3332(19) 0.1221(5) 0.051(4) Uani 0.484(17) 1 d PDU B 2
H12A H 0.3751 0.3332 0.1219 0.062 Uiso 0.484(17) 1 calc PR B 2
C124 C 0.3133(8) 0.350(2) 0.0964(5) 0.047(4) Uani 0.484(17) 1 d PDU B 2
H12B H 0.3296 0.3656 0.0787 0.057 Uiso 0.484(17) 1 calc PR B 2
C125 C 0.2621(8) 0.345(2) 0.0974(5) 0.047(4) Uani 0.484(17) 1 d PDU B 2
H12C H 0.2443 0.3561 0.0798 0.057 Uiso 0.484(17) 1 calc PR B 2
C126 C 0.2355(6) 0.324(2) 0.1231(4) 0.034(3) Uani 0.484(17) 1 d PDU B 2
C127 C 0.1835(7) 0.323(2) 0.1243(4) 0.041(3) Uani 0.484(17) 1 d PDU B 2
C128 C 0.1566(8) 0.335(2) 0.0981(5) 0.046(4) Uani 0.484(17) 1 d PDU B 2
H12D H 0.1735 0.3401 0.0800 0.055 Uiso 0.484(17) 1 calc PR B 2
C129 C 0.1064(9) 0.341(2) 0.0987(6) 0.057(5) Uani 0.484(17) 1 d PDU B 2
H12E H 0.0885 0.3490 0.0810 0.069 Uiso 0.484(17) 1 calc PR B 2
C130 C 0.0817(8) 0.335(2) 0.1252(6) 0.060(5) Uani 0.484(17) 1 d PDU B 2
H13B H 0.0471 0.3428 0.1259 0.072 Uiso 0.484(17) 1 calc PR B 2
C131 C 0.1077(7) 0.317(2) 0.1505(6) 0.060(5) Uani 0.484(17) 1 d PDU B 2
H13C H 0.0902 0.3092 0.1682 0.072 Uiso 0.484(17) 1 calc PR B 2
C132 C 0.1593(7) 0.311(2) 0.1511(4) 0.044(3) Uani 0.484(17) 1 d PDU B 2
C133 C 0.1865(7) 0.291(2) 0.1773(4) 0.041(3) Uani 0.484(17) 1 d PDU B 2
C134 C 0.1615(8) 0.2741(19) 0.2040(4) 0.056(4) Uani 0.484(17) 1 d PDU B 2
H13D H 0.1270 0.2826 0.2050 0.067 Uiso 0.484(17) 1 calc PR B 2
C135 C 0.1872(8) 0.2448(17) 0.2289(4) 0.058(5) Uani 0.484(17) 1 d PDU B 2
H13E H 0.1706 0.2332 0.2468 0.069 Uiso 0.484(17) 1 calc PR B 2
C136 C 0.2371(9) 0.2331(18) 0.2268(5) 0.060(5) Uani 0.484(17) 1 d PDU B 2
H13F H 0.2550 0.2140 0.2437 0.072 Uiso 0.484(17) 1 calc PR B 2
C137 C 0.2618(8) 0.2481(18) 0.2014(5) 0.053(4) Uani 0.484(17) 1 d PDU B 2
H13G H 0.2959 0.2348 0.2007 0.064 Uiso 0.484(17) 1 calc PR B 2
C138 C 0.2381(7) 0.2827(17) 0.1760(4) 0.041(3) Uani 0.484(17) 1 d PDU B 2
N121 N 0.3466(8) 0.2983(12) 0.1718(4) 0.097(7) Uani 0.484(17) 1 d PDU B 2
H12F H 0.3786 0.2992 0.1694 0.116 Uiso 0.484(17) 1 calc PR B 2
H12G H 0.3341 0.2866 0.1892 0.116 Uiso 0.484(17) 1 calc PR B 2
C141 C 0.1479(11) 0.311(4) 0.1483(8) 0.046(5) Uani 0.244(17) 1 d PDU C 3
C142 C 0.0964(12) 0.316(4) 0.1459(8) 0.056(6) Uani 0.244(17) 1 d PDU C 3
C143 C 0.0729(14) 0.334(4) 0.1200(9) 0.057(6) Uani 0.244(17) 1 d PDU C 3
H14B H 0.0382 0.3342 0.1190 0.068 Uiso 0.244(17) 1 calc PR C 3
C144 C 0.1012(16) 0.352(4) 0.0951(9) 0.058(6) Uani 0.244(17) 1 d PDU C 3
H14C H 0.0857 0.3688 0.0772 0.070 Uiso 0.244(17) 1 calc PR C 3
C145 C 0.1518(16) 0.344(4) 0.0966(8) 0.051(6) Uani 0.244(17) 1 d PDU C 3
H14D H 0.1707 0.3515 0.0793 0.061 Uiso 0.244(17) 1 calc PR C 3
C146 C 0.1759(13) 0.325(4) 0.1231(8) 0.041(5) Uani 0.244(17) 1 d PDU C 3
C147 C 0.2275(13) 0.325(4) 0.1245(8) 0.039(5) Uani 0.244(17) 1 d PDU C 3
C148 C 0.2537(16) 0.344(4) 0.0985(8) 0.054(6) Uani 0.244(17) 1 d PDU C 3
H14E H 0.2363 0.3545 0.0809 0.064 Uiso 0.244(17) 1 calc PR C 3
C149 C 0.3046(17) 0.348(4) 0.0986(10) 0.053(6) Uani 0.244(17) 1 d PDU C 3
H14F H 0.3226 0.3612 0.0813 0.063 Uiso 0.244(17) 1 calc PR C 3
C150 C 0.3282(15) 0.331(3) 0.1250(10) 0.053(6) Uani 0.244(17) 1 d PDU C 3
H15B H 0.3628 0.3373 0.1261 0.063 Uiso 0.244(17) 1 calc PR C 3
C151 C 0.3025(13) 0.305(3) 0.1498(9) 0.051(6) Uani 0.244(17) 1 d PDU C 3
H15C H 0.3205 0.2881 0.1668 0.062 Uiso 0.244(17) 1 calc PR C 3
C152 C 0.2514(12) 0.301(3) 0.1509(8) 0.043(5) Uani 0.244(17) 1 d PDU C 3
C153 C 0.2240(12) 0.281(3) 0.1771(7) 0.039(5) Uani 0.244(17) 1 d PDU C 3
C154 C 0.2449(14) 0.248(3) 0.2035(8) 0.043(5) Uani 0.244(17) 1 d PDU C 3
H15D H 0.2791 0.2350 0.2043 0.052 Uiso 0.244(17) 1 calc PR C 3
C155 C 0.2168(16) 0.232(3) 0.2286(8) 0.052(6) Uani 0.244(17) 1 d PDU C 3
H15E H 0.2319 0.2146 0.2465 0.062 Uiso 0.244(17) 1 calc PR C 3
C156 C 0.1664(16) 0.243(4) 0.2267(8) 0.058(6) Uani 0.244(17) 1 d PDU C 3
H15F H 0.1466 0.2315 0.2434 0.070 Uiso 0.244(17) 1 calc PR C 3
C157 C 0.1449(14) 0.272(4) 0.2010(8) 0.052(6) Uani 0.244(17) 1 d PDU C 3
H15G H 0.1103 0.2788 0.2003 0.062 Uiso 0.244(17) 1 calc PR C 3
C158 C 0.1726(12) 0.290(3) 0.1756(7) 0.041(5) Uani 0.244(17) 1 d PDU C 3
N141 N 0.0639(13) 0.294(3) 0.1695(8) 0.096(12) Uani 0.244(17) 1 d PDU C 3
H14G H 0.0321 0.2927 0.1666 0.115 Uiso 0.244(17) 1 calc PR C 3
H14H H 0.0758 0.2816 0.1870 0.115 Uiso 0.244(17) 1 calc PR C 3
C201 C 0.2957(5) 0.8372(9) 0.5242(2) 0.110(5) Uani 1 1 d DU D 4
C202 C 0.3452(6) 0.8155(10) 0.5216(3) 0.135(7) Uani 1 1 d DU D 4
H20A H 0.3557 0.7498 0.5194 0.162 Uiso 1 1 calc R D 4
C203 C 0.3791(4) 0.8910(15) 0.5222(3) 0.155(8) Uani 1 1 d DU D 4
H20B H 0.4131 0.8768 0.5216 0.186 Uiso 1 1 calc R D 4
C204 C 0.3633(6) 0.9870(13) 0.5237(3) 0.156(8) Uani 1 1 d DU D 4
H20C H 0.3865 1.0387 0.5224 0.187 Uiso 1 1 calc R D 4
C205 C 0.3141(7) 1.0079(8) 0.5270(3) 0.141(7) Uani 1 1 d DU D 4
H20D H 0.3035 1.0735 0.5294 0.169 Uiso 1 1 calc R D 4
C206 C 0.2801(4) 0.9326(10) 0.5269(2) 0.119(6) Uani 1 1 d DU D 4
H20E H 0.2462 0.9467 0.5287 0.143 Uiso 1 1 calc R D 4
N201 N 0.2574(7) 0.7581(11) 0.5248(5) 0.187(8) Uani 1 1 d DU D 4
O201 O 0.2748(9) 0.6779(11) 0.5200(4) 0.295(14) Uani 1 1 d DU D 4
O202 O 0.2157(6) 0.7872(18) 0.5258(4) 0.260(13) Uani 1 1 d DU D 4
C211 C 0.2761(7) -0.0380(11) 0.4321(4) 0.073(5) Uani 0.620(10) 1 d PDU E 5
C212 C 0.2665(8) 0.0355(13) 0.4521(4) 0.076(5) Uani 0.620(10) 1 d PDU E 5
H21B H 0.2488 0.0222 0.4695 0.091 Uiso 0.620(10) 1 calc PR E 5
C213 C 0.2831(10) 0.1285(14) 0.4461(5) 0.106(7) Uani 0.620(10) 1 d PDU E 5
H21C H 0.2799 0.1791 0.4601 0.127 Uiso 0.620(10) 1 calc PR E 5
C214 C 0.3045(12) 0.1468(15) 0.4193(5) 0.094(7) Uani 0.620(10) 1 d PDU E 5
H21D H 0.3160 0.2108 0.4151 0.113 Uiso 0.620(10) 1 calc PR E 5
C215 C 0.3096(9) 0.0754(13) 0.3987(5) 0.075(6) Uani 0.620(10) 1 d PDU E 5
H21E H 0.3216 0.0917 0.3799 0.090 Uiso 0.620(10) 1 calc PR E 5
C216 C 0.2976(8) -0.0205(13) 0.4051(4) 0.064(5) Uani 0.620(10) 1 d PDU E 5
H21F H 0.3036 -0.0718 0.3916 0.077 Uiso 0.620(10) 1 calc PR E 5
N211 N 0.2606(5) -0.1402(11) 0.4388(3) 0.088(5) Uani 0.620(10) 1 d PDU E 5
O211 O 0.2342(7) -0.1516(14) 0.4600(3) 0.098(6) Uani 0.620(10) 1 d PDU E 5
O212 O 0.2718(6) -0.2002(13) 0.4206(5) 0.144(8) Uani 0.620(10) 1 d PDU E 5
C221 C 0.2575(8) -0.0123(16) 0.4457(4) 0.055(6) Uani 0.380(10) 1 d PDU E 6
C222 C 0.2727(12) 0.0833(16) 0.4412(6) 0.065(6) Uani 0.380(10) 1 d PDU E 6
H22B H 0.2625 0.1340 0.4539 0.077 Uiso 0.380(10) 1 calc PR E 6
C223 C 0.3030(15) 0.1030(19) 0.4175(8) 0.074(7) Uani 0.380(10) 1 d PDU E 6
H22C H 0.3161 0.1666 0.4150 0.089 Uiso 0.380(10) 1 calc PR E 6
C224 C 0.3140(12) 0.030(2) 0.3979(7) 0.069(8) Uani 0.380(10) 1 d PDU E 6
H22D H 0.3331 0.0452 0.3811 0.082 Uiso 0.380(10) 1 calc PR E 6
C225 C 0.2977(14) -0.063(2) 0.4020(6) 0.070(8) Uani 0.380(10) 1 d PDU E 6
H22E H 0.3051 -0.1128 0.3882 0.084 Uiso 0.380(10) 1 calc PR E 6
C226 C 0.2705(11) -0.0856(18) 0.4265(6) 0.077(7) Uani 0.380(10) 1 d PDU E 6
H22F H 0.2608 -0.1510 0.4302 0.092 Uiso 0.380(10) 1 calc PR E 6
N221 N 0.2273(7) -0.0403(13) 0.4715(4) 0.073(7) Uani 0.380(10) 1 d PDU E 6
O221 O 0.2130(7) 0.0288(16) 0.4865(4) 0.087(7) Uani 0.380(10) 1 d PDU E 6
O222 O 0.2184(11) -0.1266(14) 0.4753(6) 0.094(9) Uani 0.380(10) 1 d PDU E 6
C231 C 0.9361(4) 0.5446(12) 0.2309(3) 0.086(5) Uani 0.718(6) 1 d PDU F 7
C232 C 0.9371(4) 0.4464(12) 0.2259(3) 0.090(5) Uani 0.718(6) 1 d PDU F 7
H23B H 0.9421 0.4019 0.2415 0.108 Uiso 0.718(6) 1 calc PR F 7
C233 C 0.9308(5) 0.4128(10) 0.1977(3) 0.078(4) Uani 0.718(6) 1 d PDU F 7
H23C H 0.9314 0.3447 0.1938 0.094 Uiso 0.718(6) 1 calc PR F 7
C234 C 0.9236(6) 0.4782(9) 0.1756(3) 0.067(4) Uani 0.718(6) 1 d PDU F 7
H23D H 0.9193 0.4544 0.1563 0.080 Uiso 0.718(6) 1 calc PR F 7
C235 C 0.9223(8) 0.5771(11) 0.1803(3) 0.095(6) Uani 0.718(6) 1 d PDU F 7
H23E H 0.9188 0.6213 0.1645 0.114 Uiso 0.718(6) 1 calc PR F 7
C236 C 0.9263(9) 0.6114(13) 0.2091(3) 0.113(6) Uani 0.718(6) 1 d PDU F 7
H23F H 0.9223 0.6787 0.2134 0.136 Uiso 0.718(6) 1 calc PR F 7
N231 N 0.9434(6) 0.5853(14) 0.2610(3) 0.131(7) Uani 0.718(6) 1 d PDU F 7
O231 O 0.9478(7) 0.5260(15) 0.2806(2) 0.176(9) Uani 0.718(6) 1 d PDU F 7
O232 O 0.9457(8) 0.6735(13) 0.2635(3) 0.164(9) Uani 0.718(6) 1 d PDU F 7
C241 C 0.9395(5) 0.9843(19) 0.2348(4) 0.174(11) Uani 0.494(11) 1 d PDU G 8
C242 C 0.9427(8) 0.9430(18) 0.2625(5) 0.180(12) Uani 0.494(11) 1 d PDU G 8
H24B H 0.9561 0.8795 0.2649 0.216 Uiso 0.494(11) 1 calc PR G 8
C243 C 0.9264(9) 0.995(3) 0.2865(4) 0.169(12) Uani 0.494(11) 1 d PDU G 8
H24C H 0.9286 0.9670 0.3054 0.203 Uiso 0.494(11) 1 calc PR G 8
C244 C 0.9069(9) 1.088(3) 0.2830(7) 0.191(12) Uani 0.494(11) 1 d PDU G 8
H24D H 0.8958 1.1230 0.2995 0.230 Uiso 0.494(11) 1 calc PR G 8
C245 C 0.9036(10) 1.1290(19) 0.2554(8) 0.193(12) Uani 0.494(11) 1 d PDU G 8
H24E H 0.8903 1.1926 0.2531 0.232 Uiso 0.494(11) 1 calc PR G 8
C246 C 0.9198(8) 1.077(2) 0.2311(6) 0.183(12) Uani 0.494(11) 1 d PDU G 8
H24F H 0.9175 1.1049 0.2122 0.220 Uiso 0.494(11) 1 calc PR G 8
N241 N 0.9565(6) 0.9316(18) 0.2081(5) 0.195(14) Uani 0.494(11) 1 d PDU G 8
O241 O 0.9733(10) 0.8504(18) 0.2124(7) 0.235(16) Uani 0.494(11) 1 d PDU G 8
O242 O 0.9519(8) 0.975(2) 0.1854(4) 0.175(13) Uani 0.494(11) 1 d PDU G 8
C251 C 0.9369(11) 1.272(3) 0.2993(9) 0.23(2) Uani 0.282(6) 1 d PDU F 9
C252 C 0.9529(19) 1.242(4) 0.3266(10) 0.24(2) Uani 0.282(6) 1 d PDU F 9
H25A H 0.9467 1.1769 0.3330 0.287 Uiso 0.282(6) 1 calc PR F 9
C253 C 0.978(2) 1.306(5) 0.3445(11) 0.22(2) Uani 0.282(6) 1 d PDU F 9
H25B H 0.9877 1.2871 0.3636 0.260 Uiso 0.282(6) 1 calc PR F 9
C254 C 0.989(2) 1.399(5) 0.3343(15) 0.24(2) Uani 0.282(6) 1 d PDU F 9
H25C H 1.0073 1.4429 0.3463 0.286 Uiso 0.282(6) 1 calc PR F 9
C255 C 0.974(2) 1.428(4) 0.3067(16) 0.24(2) Uani 0.282(6) 1 d PDU F 9
H25D H 0.9841 1.4900 0.2992 0.291 Uiso 0.282(6) 1 calc PR F 9
C256 C 0.945(2) 1.367(4) 0.2900(12) 0.23(2) Uani 0.282(6) 1 d PDU F 9
H25E H 0.9306 1.3897 0.2724 0.277 Uiso 0.282(6) 1 calc PR F 9
N251 N 0.9081(18) 1.208(4) 0.2790(10) 0.222(17) Uani 0.282(6) 1 d PDU F 9
O251 O 0.907(2) 1.122(3) 0.2852(12) 0.210(18) Uani 0.282(6) 1 d PDU F 9
O252 O 0.896(2) 1.248(4) 0.2565(11) 0.27(3) Uani 0.282(6) 1 d PDU F 9
C261 C 0.9509(8) 0.6801(16) 0.1912(6) 0.126(10) Uani 0.282(6) 1 d PDU F 10
C262 C 0.9588(11) 0.6929(19) 0.1615(6) 0.132(14) Uani 0.282(6) 1 d PDU F 10
H26A H 0.9401 0.6567 0.1477 0.159 Uiso 0.282(6) 1 calc PR F 10
C263 C 0.9940(13) 0.759(2) 0.1518(7) 0.116(14) Uani 0.282(6) 1 d PDU F 10
H26B H 0.9994 0.7676 0.1315 0.139 Uiso 0.282(6) 1 calc PR F 10
C264 C 1.0214(12) 0.812(2) 0.1718(10) 0.146(16) Uani 0.282(6) 1 d PDU F 10
H26C H 1.0454 0.8568 0.1652 0.175 Uiso 0.282(6) 1 calc PR F 10
C265 C 1.0135(14) 0.799(3) 0.2015(9) 0.163(16) Uani 0.282(6) 1 d PDU F 10
H26D H 1.0323 0.8354 0.2152 0.195 Uiso 0.282(6) 1 calc PR F 10
C266 C 0.9783(13) 0.733(2) 0.2112(6) 0.170(16) Uani 0.282(6) 1 d PDU F 10
H26E H 0.9729 0.7248 0.2315 0.204 Uiso 0.282(6) 1 calc PR F 10
N261 N 0.9136(10) 0.611(2) 0.2034(6) 0.110(9) Uani 0.282(6) 1 d PDU F 10
O261 O 0.8898(12) 0.564(3) 0.1858(8) 0.143(14) Uani 0.282(6) 1 d PDU F 10
O262 O 0.9110(13) 0.607(3) 0.2297(6) 0.158(15) Uani 0.282(6) 1 d PDU F 10
C271 C 0.9414(12) 1.073(3) 0.2480(8) 0.206(13) Uani 0.257(11) 1 d PDU H 11
C272 C 0.9188(16) 0.988(3) 0.2577(10) 0.179(13) Uani 0.257(11) 1 d PDU H 11
H27B H 0.9054 0.9429 0.2440 0.215 Uiso 0.257(11) 1 calc PR H 11
C273 C 0.916(2) 0.969(4) 0.2874(11) 0.187(13) Uani 0.257(11) 1 d PDU H 11
H27C H 0.8969 0.9153 0.2943 0.225 Uiso 0.257(11) 1 calc PR H 11
C274 C 0.941(2) 1.029(5) 0.3069(8) 0.189(14) Uani 0.257(11) 1 d PDU H 11
H27D H 0.9487 1.0062 0.3259 0.227 Uiso 0.257(11) 1 calc PR H 11
C275 C 0.955(2) 1.122(5) 0.2979(9) 0.199(15) Uani 0.257(11) 1 d PDU H 11
H27E H 0.9623 1.1706 0.3119 0.239 Uiso 0.257(11) 1 calc PR H 11
C276 C 0.957(2) 1.143(3) 0.2681(9) 0.217(16) Uani 0.257(11) 1 d PDU H 11
H27F H 0.9687 1.2040 0.2616 0.260 Uiso 0.257(11) 1 calc PR H 11
N271 N 0.9431(17) 1.098(3) 0.2160(8) 0.202(16) Uani 0.257(11) 1 d PDU H 11
O271 O 0.9269(14) 1.034(4) 0.2003(9) 0.163(19) Uani 0.257(11) 1 d PDU H 11
O272 O 0.972(2) 1.161(4) 0.2091(10) 0.26(3) Uani 0.257(11) 1 d PDU H 11
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
N3 Zn1 N21 105.1(2) . .
N3 Zn1 I1 109.80(16) . .
N21 Zn1 I1 108.54(15) . .
N3 Zn1 I2 106.38(15) . .
N21 Zn1 I2 106.08(15) . .
I1 Zn1 I2 119.98(3) . .
N1 Zn2 N22 101.9(2) 3_545 .
N1 Zn2 I3 108.34(17) 3_545 .
N22 Zn2 I3 104.97(17) . .
N1 Zn2 I4 107.55(17) 3_545 .
N22 Zn2 I4 109.67(17) . .
I3 Zn2 I4 122.53(4) . .
N23 Zn3 N2 99.7(2) . 2_554
N23 Zn3 I6 104.77(14) . .
N2 Zn3 I6 108.81(15) 2_554 .
N23 Zn3 I5 106.29(14) . .
N2 Zn3 I5 109.06(14) 2_554 .
I6 Zn3 I5 125.12(3) . .
N1 C1 C2 121.9(7) . .
C1 C2 C5 119.6(7) . .
N1 C3 C4 121.7(7) . .
C5 C4 C3 119.4(7) . .
C2 C5 C4 118.3(6) . .
C2 C5 C6 121.6(6) . .
C4 C5 C6 120.1(6) . .
N6 C6 N4 125.2(6) . .
N6 C6 C5 117.1(6) . .
N4 C6 C5 117.6(6) . .
N2 C7 C8 122.1(6) . .
C7 C8 C11 120.3(6) . .
N2 C9 C10 122.9(6) . .
C9 C10 C11 118.6(6) . .
C8 C11 C10 117.9(6) . .
C8 C11 C12 121.5(6) . .
C10 C11 C12 120.5(6) . .
N5 C12 N4 125.5(6) . .
N5 C12 C11 117.3(6) . .
N4 C12 C11 117.2(6) . .
N3 C13 C14 122.2(6) . .
C13 C14 C17 119.6(6) . .
N3 C15 C16 122.8(6) . .
C17 C16 C15 119.2(6) . .
C16 C17 C14 118.2(6) . .
C16 C17 C18 121.6(6) . .
C14 C17 C18 120.2(6) . .
N6 C18 N5 124.7(6) . .
N6 C18 C17 117.9(6) . .
N5 C18 C17 117.4(5) . .
N21 C21 C22 123.0(6) . .
C25 C22 C21 118.6(6) . .
N21 C23 C24 122.5(6) . .
C25 C24 C23 119.1(6) . .
C24 C25 C22 118.7(5) . .
C24 C25 C26 121.0(5) . .
C22 C25 C26 120.2(5) . .
N24 C26 N26 125.1(5) . .
N24 C26 C25 118.0(5) . .
N26 C26 C25 116.8(5) . .
N22 C27 C28 123.1(7) . .
C31 C28 C27 118.8(7) . .
N22 C29 C30 122.7(6) . .
C29 C30 C31 119.3(6) . .
C30 C31 C28 118.0(6) . .
C30 C31 C32 121.5(6) . .
C28 C31 C32 120.5(5) . .
N24 C32 N25 125.9(5) . .
N24 C32 C31 117.7(5) . .
N25 C32 C31 116.4(5) . .
N23 C33 C34 123.3(6) . .
C33 C34 C37 118.9(6) . .
N23 C35 C36 123.0(6) . .
C35 C36 C37 118.5(5) . .
C34 C37 C36 118.9(5) . .
C34 C37 C38 121.2(5) . .
C36 C37 C38 119.9(5) . .
N25 C38 N26 125.4(5) . .
N25 C38 C37 118.0(5) . .
N26 C38 C37 116.5(5) . .
C3 N1 C1 119.1(6) . .
C3 N1 Zn2 121.9(5) . 3
C1 N1 Zn2 118.9(5) . 3
C9 N2 C7 118.1(6) . .
C9 N2 Zn3 120.8(4) . 2
C7 N2 Zn3 120.7(4) . 2
C15 N3 C13 118.0(6) . .
C15 N3 Zn1 122.1(4) . .
C13 N3 Zn1 119.8(4) . .
C6 N4 C12 114.4(6) . .
C12 N5 C18 114.7(5) . .
C6 N6 C18 115.4(5) . .
C23 N21 C21 117.9(5) . .
C23 N21 Zn1 119.5(4) . .
C21 N21 Zn1 121.7(4) . .
C27 N22 C29 118.1(6) . .
C27 N22 Zn2 122.1(5) . .
C29 N22 Zn2 119.6(4) . .
C33 N23 C35 117.4(5) . .
C33 N23 Zn3 122.3(4) . .
C35 N23 Zn3 120.3(4) . .
C32 N24 C26 114.3(5) . .
C38 N25 C32 114.4(5) . .
C38 N26 C26 114.9(5) . .
C106 C101 C102 118.8(6) . .
C106 C101 C118 118.9(7) . .
C102 C101 C118 122.1(9) . .
C103 C102 C101 121.2(7) . .
C103 C102 N101 113.4(16) . .
C101 C102 N101 124.2(16) . .
C102 C103 C104 119.8(7) . .
C105 C104 C103 119.4(7) . .
C104 C105 C106 120.4(7) . .
C101 C106 C105 120.1(7) . .
C101 C106 C107 120.9(6) . .
C105 C106 C107 119.0(9) . .
C112 C107 C106 119.9(7) . .
C112 C107 C108 119.9(7) . .
C106 C107 C108 120.2(9) . .
C109 C108 C107 120.2(7) . .
C108 C109 C110 119.7(7) . .
C111 C110 C109 120.2(7) . .
C110 C111 C112 120.2(7) . .
C107 C112 C111 119.5(7) . .
C107 C112 C113 119.7(6) . .
C111 C112 C113 120.8(9) . .
C118 C113 C114 120.5(7) . .
C118 C113 C112 120.7(6) . .
C114 C113 C112 118.8(9) . .
C115 C114 C113 119.9(7) . .
C116 C115 C114 119.7(7) . .
C117 C116 C115 120.4(7) . .
C116 C117 C118 120.3(7) . .
C113 C118 C117 119.1(6) . .
C113 C118 C101 119.4(7) . .
C117 C118 C101 121.5(9) . .
C122 C121 C126 119.3(13) . .
C122 C121 C138 121.3(13) . .
C126 C121 C138 119.2(11) . .
C123 C122 C121 123.4(14) . .
C123 C122 N121 112.4(17) . .
C121 C122 N121 123.8(17) . .
C122 C123 C124 118.1(15) . .
C125 C124 C123 119.1(15) . .
C124 C125 C126 123.3(15) . .
C125 C126 C127 123.2(14) . .
C125 C126 C121 116.4(13) . .
C127 C126 C121 120.4(13) . .
C132 C127 C126 120.4(13) . .
C132 C127 C128 120.8(13) . .
C126 C127 C128 118.8(14) . .
C129 C128 C127 120.4(16) . .
C128 C129 C130 119.8(16) . .
C131 C130 C129 119.7(16) . .
C130 C131 C132 122.7(16) . .
C127 C132 C131 116.5(13) . .
C127 C132 C133 120.7(12) . .
C131 C132 C133 122.8(14) . .
C138 C133 C134 120.0(13) . .
C138 C133 C132 119.6(12) . .
C134 C133 C132 120.2(13) . .
C135 C134 C133 120.6(15) . .
C136 C135 C134 118.3(16) . .
C137 C136 C135 122.1(16) . .
C136 C137 C138 121.9(15) . .
C133 C138 C137 116.7(13) . .
C133 C138 C121 119.2(12) . .
C137 C138 C121 124.1(14) . .
C142 C141 C146 118.3(16) . .
C142 C141 C158 122.6(17) . .
C146 C141 C158 119.0(16) . .
C143 C142 C141 122.7(18) . .
C143 C142 N141 114(2) . .
C141 C142 N141 123(2) . .
C142 C143 C144 119(2) . .
C145 C144 C143 120(2) . .
C144 C145 C146 121(2) . .
C141 C146 C145 119.0(18) . .
C141 C146 C147 120.6(18) . .
C145 C146 C147 120.3(19) . .
C152 C147 C146 120.0(18) . .
C152 C147 C148 122.2(18) . .
C146 C147 C148 117.8(19) . .
C149 C148 C147 121(2) . .
C148 C149 C150 117(2) . .
C151 C150 C149 122(2) . .
C150 C151 C152 123(2) . .
C151 C152 C147 114.9(17) . .
C151 C152 C153 123.7(18) . .
C147 C152 C153 121.3(16) . .
C154 C153 C158 117.9(17) . .
C154 C153 C152 124.5(19) . .
C158 C153 C152 117.4(17) . .
C155 C154 C153 122.1(19) . .
C156 C155 C154 119(2) . .
C157 C156 C155 121(2) . .
C156 C157 C158 122.0(19) . .
C153 C158 C157 118.6(17) . .
C153 C158 C141 121.4(17) . .
C157 C158 C141 119.9(18) . .
C206 C201 C202 120.6(6) . .
C206 C201 N201 117.8(11) . .
C202 C201 N201 121.6(11) . .
C203 C202 C201 119.2(6) . .
C204 C203 C202 120.1(6) . .
C205 C204 C203 120.2(6) . .
C204 C205 C206 119.7(6) . .
C201 C206 C205 120.0(6) . .
O202 N201 O201 132.2(16) . .
O202 N201 C201 114.7(12) . .
O201 N201 C201 112.1(12) . .
C212 C211 C216 122.9(12) . .
C212 C211 N211 119.5(13) . .
C216 C211 N211 117.6(13) . .
C213 C212 C211 118.5(13) . .
C212 C213 C214 118.9(15) . .
C215 C214 C213 121.8(15) . .
C214 C215 C216 120.6(15) . .
C215 C216 C211 116.8(13) . .
O212 N211 O211 127.6(16) . .
O212 N211 C211 115.1(14) . .
O211 N211 C211 116.8(14) . .
C226 C221 C222 120.9(14) . .
C226 C221 N221 117.3(15) . .
C222 C221 N221 121.7(15) . .
C221 C222 C223 118.5(15) . .
C224 C223 C222 120.0(17) . .
C225 C224 C223 121.0(16) . .
C224 C225 C226 119.6(17) . .
C225 C226 C221 119.7(16) . .
O222 N221 O221 127(2) . .
O222 N221 C221 118.1(17) . .
O221 N221 C221 114.8(15) . .
C232 C231 C236 122.2(11) . .
C232 C231 N231 121.3(13) . .
C236 C231 N231 116.4(12) . .
C231 C232 C233 118.9(12) . .
C234 C233 C232 119.5(12) . .
C233 C234 C235 122.2(11) . .
C234 C235 C236 118.5(13) . .
C231 C236 C235 118.3(13) . .
O232 N231 O231 125.9(16) . .
O232 N231 C231 117.8(14) . .
O231 N231 C231 116.2(14) . .
C246 C241 C242 120.4(6) . .
C246 C241 N241 117.5(15) . .
C242 C241 N241 122.0(15) . .
C243 C242 C241 119.6(7) . .
C242 C243 C244 120.2(7) . .
C245 C244 C243 120.3(7) . .
C244 C245 C246 119.9(7) . .
C241 C246 C245 119.5(7) . .
O242 N241 O241 129.2(16) . .
O242 N241 C241 115.8(13) . .
O241 N241 C241 115.0(13) . .
C252 C251 C256 120.4(7) . .
C252 C251 N251 123.7(18) . .
C256 C251 N251 115.8(18) . .
C251 C252 C253 120.0(7) . .
C254 C253 C252 119.6(7) . .
C253 C254 C255 120.4(7) . .
C254 C255 C256 119.8(7) . .
C251 C256 C255 119.3(7) . .
O252 N251 O251 129.0(18) . .
O252 N251 C251 114.2(14) . .
O251 N251 C251 115.5(14) . .
C262 C261 C266 119.9(6) . .
C262 C261 N261 123.4(15) . .
C266 C261 N261 116.7(15) . .
C261 C262 C263 120.0(7) . .
C264 C263 C262 120.0(7) . .
C263 C264 C265 120.0(7) . .
C264 C265 C266 120.0(7) . .
C261 C266 C265 120.0(7) . .
O262 N261 O261 127.7(16) . .
O262 N261 C261 115.8(13) . .
O261 N261 C261 116.5(13) . .
C276 C271 C272 119.9(7) . .
C276 C271 N271 118.8(17) . .
C272 C271 N271 120.8(17) . .
C273 C272 C271 119.7(7) . .
C272 C273 C274 119.2(8) . .
C275 C274 C273 118.9(9) . .
C274 C275 C276 119.1(8) . .
C271 C276 C275 119.7(7) . .
O271 N271 O272 126.4(19) . .
O271 N271 C271 113.8(15) . .
O272 N271 C271 115.8(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N3 2.039(5) .
Zn1 N21 2.041(5) .
Zn1 I1 2.5428(9) .
Zn1 I2 2.5572(10) .
Zn2 N1 2.056(5) 3_545
Zn2 N22 2.064(5) .
Zn2 I3 2.5319(12) .
Zn2 I4 2.5460(11) .
Zn3 N23 2.059(5) .
Zn3 N2 2.067(5) 2_554
Zn3 I6 2.5388(9) .
Zn3 I5 2.5415(10) .
C1 N1 1.343(9) .
C1 C2 1.375(9) .
C2 C5 1.379(9) .
C3 N1 1.328(9) .
C3 C4 1.386(10) .
C4 C5 1.381(10) .
C5 C6 1.483(8) .
C6 N6 1.326(8) .
C6 N4 1.330(8) .
C7 N2 1.342(8) .
C7 C8 1.364(10) .
C8 C11 1.386(9) .
C9 N2 1.340(8) .
C9 C10 1.383(9) .
C10 C11 1.388(9) .
C11 C12 1.484(9) .
C12 N5 1.321(8) .
C12 N4 1.341(8) .
C13 N3 1.344(8) .
C13 C14 1.377(9) .
C14 C17 1.380(9) .
C15 N3 1.333(9) .
C15 C16 1.378(10) .
C16 C17 1.378(9) .
C17 C18 1.475(8) .
C18 N6 1.328(8) .
C18 N5 1.343(8) .
C21 N21 1.342(8) .
C21 C22 1.383(8) .
C22 C25 1.383(8) .
C23 N21 1.332(8) .
C23 C24 1.389(9) .
C24 C25 1.380(8) .
C25 C26 1.478(7) .
C26 N24 1.338(7) .
C26 N26 1.342(7) .
C27 N22 1.320(9) .
C27 C28 1.389(9) .
C28 C31 1.388(9) .
C29 N22 1.341(9) .
C29 C30 1.379(9) .
C30 C31 1.383(8) .
C31 C32 1.473(8) .
C32 N24 1.335(7) .
C32 N25 1.342(8) .
C33 N23 1.335(8) .
C33 C34 1.371(9) .
C34 C37 1.380(8) .
C35 N23 1.350(8) .
C35 C36 1.372(9) .
C36 C37 1.387(8) .
C37 C38 1.484(8) .
C38 N25 1.328(7) .
C38 N26 1.336(7) .
N1 Zn2 2.056(5) 3
N2 Zn3 2.067(5) 2
C101 C106 1.392(7) .
C101 C102 1.398(8) .
C101 C118 1.419(7) .
C102 C103 1.377(8) .
C102 N101 1.430(15) .
C103 C104 1.398(8) .
C104 C105 1.390(8) .
C105 C106 1.395(8) .
C106 C107 1.397(7) .
C107 C112 1.388(7) .
C107 C108 1.399(8) .
C108 C109 1.386(8) .
C109 C110 1.391(8) .
C110 C111 1.385(8) .
C111 C112 1.398(8) .
C112 C113 1.401(7) .
C113 C118 1.389(7) .
C113 C114 1.396(8) .
C114 C115 1.389(8) .
C115 C116 1.388(8) .
C116 C117 1.384(8) .
C117 C118 1.402(8) .
C121 C122 1.406(15) .
C121 C126 1.418(14) .
C121 C138 1.473(14) .
C122 C123 1.375(16) .
C122 N121 1.436(18) .
C123 C124 1.407(17) .
C124 C125 1.401(16) .
C125 C126 1.413(15) .
C126 C127 1.421(13) .
C127 C132 1.403(15) .
C127 C128 1.418(15) .
C128 C129 1.374(16) .
C129 C130 1.394(17) .
C130 C131 1.379(17) .
C131 C132 1.409(16) .
C132 C133 1.441(14) .
C133 C138 1.415(15) .
C133 C134 1.419(15) .
C134 C135 1.397(16) .
C135 C136 1.375(17) .
C136 C137 1.361(17) .
C137 C138 1.411(15) .
C141 C142 1.410(17) .
C141 C146 1.396(16) .
C141 C158 1.454(16) .
C142 C143 1.371(18) .
C142 N141 1.43(2) .
C143 C144 1.399(18) .
C144 C145 1.388(18) .
C145 C146 1.407(17) .
C146 C147 1.412(15) .
C147 C152 1.411(16) .
C147 C148 1.412(17) .
C148 C149 1.391(18) .
C149 C150 1.393(19) .
C150 C151 1.380(18) .
C151 C152 1.397(17) .
C152 C153 1.440(16) .
C153 C154 1.415(17) .
C153 C158 1.409(16) .
C154 C155 1.395(18) .
C155 C156 1.385(18) .
C156 C157 1.368(18) .
C157 C158 1.412(17) .
C201 C206 1.380(7) .
C201 C202 1.388(7) .
C201 N201 1.505(12) .
C202 C203 1.387(7) .
C203 C204 1.386(7) .
C204 C205 1.383(7) .
C205 C206 1.386(7) .
N201 O202 1.207(11) .
N201 O201 1.217(11) .
C211 C212 1.385(13) .
C211 C216 1.392(13) .
C211 N211 1.494(13) .
C212 C213 1.380(13) .
C213 C214 1.380(13) .
C214 C215 1.368(13) .
C215 C216 1.385(13) .
N211 O212 1.211(13) .
N211 O211 1.220(13) .
C221 C226 1.381(14) .
C221 C222 1.389(13) .
C221 N221 1.493(14) .
C222 C223 1.388(14) .
C223 C224 1.377(14) .
C224 C225 1.372(14) .
C225 C226 1.379(14) .
N221 O222 1.219(14) .
N221 O221 1.232(14) .
C231 C232 1.365(12) .
C231 C236 1.384(13) .
C231 N231 1.498(13) .
C232 C233 1.382(12) .
C233 C234 1.369(12) .
C234 C235 1.372(13) .
C235 C236 1.403(13) .
N231 O232 1.215(13) .
N231 O231 1.218(13) .
C241 C246 1.389(7) .
C241 C242 1.392(7) .
C241 N241 1.496(12) .
C242 C243 1.383(7) .
C243 C244 1.386(7) .
C244 C245 1.386(7) .
C245 C246 1.394(7) .
N241 O242 1.206(11) .
N241 O241 1.221(11) .
C251 C252 1.385(7) .
C251 C256 1.391(7) .
C251 N251 1.495(13) .
C252 C253 1.391(7) .
C253 C254 1.388(7) .
C254 C255 1.389(7) .
C255 C256 1.392(7) .
N251 O252 1.210(12) .
N251 O251 1.215(11) .
C261 C262 1.389(7) .
C261 C266 1.392(7) .
C261 N261 1.502(12) .
C262 C263 1.391(7) .
C263 C264 1.388(7) .
C264 C265 1.389(7) .
C265 C266 1.390(7) .
N261 O262 1.207(11) .
N261 O261 1.215(11) .
C271 C276 1.390(7) .
C271 C272 1.391(7) .
C271 N271 1.507(13) .
C272 C273 1.388(7) .
C273 C274 1.393(8) .
C274 C275 1.392(8) .
C275 C276 1.394(7) .
N271 O271 1.217(12) .
N271 O272 1.213(12) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 C1 C2 C5 -0.8(11) . .
N1 C3 C4 C5 3.0(13) . .
C1 C2 C5 C4 0.9(11) . .
C1 C2 C5 C6 176.7(7) . .
C3 C4 C5 C2 -1.9(12) . .
C3 C4 C5 C6 -177.8(7) . .
C2 C5 C6 N6 21.8(9) . .
C4 C5 C6 N6 -162.4(7) . .
C2 C5 C6 N4 -153.9(7) . .
C4 C5 C6 N4 21.8(10) . .
N2 C7 C8 C11 -0.4(11) . .
N2 C9 C10 C11 -1.4(12) . .
C7 C8 C11 C10 1.5(10) . .
C7 C8 C11 C12 179.3(6) . .
C9 C10 C11 C8 -0.6(10) . .
C9 C10 C11 C12 -178.4(7) . .
C8 C11 C12 N5 -174.4(6) . .
C10 C11 C12 N5 3.3(9) . .
C8 C11 C12 N4 3.8(9) . .
C10 C11 C12 N4 -178.5(6) . .
N3 C13 C14 C17 1.9(11) . .
N3 C15 C16 C17 0.8(12) . .
C15 C16 C17 C14 -0.4(11) . .
C15 C16 C17 C18 -178.9(6) . .
C13 C14 C17 C16 -0.8(10) . .
C13 C14 C17 C18 177.7(6) . .
C16 C17 C18 N6 16.8(9) . .
C14 C17 C18 N6 -161.7(6) . .
C16 C17 C18 N5 -165.9(6) . .
C14 C17 C18 N5 15.6(9) . .
N21 C21 C22 C25 1.0(9) . .
N21 C23 C24 C25 0.1(11) . .
C23 C24 C25 C22 -3.1(9) . .
C23 C24 C25 C26 175.4(6) . .
C21 C22 C25 C24 2.6(8) . .
C21 C22 C25 C26 -176.0(5) . .
C24 C25 C26 N24 6.1(8) . .
C22 C25 C26 N24 -175.4(5) . .
C24 C25 C26 N26 -171.4(5) . .
C22 C25 C26 N26 7.1(7) . .
N22 C27 C28 C31 2.1(13) . .
N22 C29 C30 C31 1.8(10) . .
C29 C30 C31 C28 0.5(10) . .
C29 C30 C31 C32 -178.0(6) . .
C27 C28 C31 C30 -2.4(11) . .
C27 C28 C31 C32 176.1(7) . .
C30 C31 C32 N24 -173.0(6) . .
C28 C31 C32 N24 8.5(9) . .
C30 C31 C32 N25 6.1(8) . .
C28 C31 C32 N25 -172.3(6) . .
N23 C33 C34 C37 0.9(10) . .
N23 C35 C36 C37 1.7(10) . .
C33 C34 C37 C36 -0.9(9) . .
C33 C34 C37 C38 177.9(6) . .
C35 C36 C37 C34 -0.3(9) . .
C35 C36 C37 C38 -179.2(5) . .
C34 C37 C38 N25 0.8(8) . .
C36 C37 C38 N25 179.6(5) . .
C34 C37 C38 N26 -178.7(5) . .
C36 C37 C38 N26 0.1(8) . .
C4 C3 N1 C1 -2.9(12) . .
C4 C3 N1 Zn2 173.6(7) . 3
C2 C1 N1 C3 1.8(11) . .
C2 C1 N1 Zn2 -174.8(6) . 3
C10 C9 N2 C7 2.5(11) . .
C10 C9 N2 Zn3 -170.0(6) . 2
C8 C7 N2 C9 -1.6(10) . .
C8 C7 N2 Zn3 171.0(5) . 2
C16 C15 N3 C13 0.2(11) . .
C16 C15 N3 Zn1 -176.7(6) . .
C14 C13 N3 C15 -1.5(10) . .
C14 C13 N3 Zn1 175.5(5) . .
N21 Zn1 N3 C15 -34.3(6) . .
I1 Zn1 N3 C15 82.2(6) . .
I2 Zn1 N3 C15 -146.5(5) . .
N21 Zn1 N3 C13 148.8(5) . .
I1 Zn1 N3 C13 -94.7(5) . .
I2 Zn1 N3 C13 36.6(5) . .
N6 C6 N4 C12 -1.5(9) . .
C5 C6 N4 C12 173.9(6) . .
N5 C12 N4 C6 3.6(10) . .
C11 C12 N4 C6 -174.5(6) . .
N4 C12 N5 C18 -3.5(9) . .
C11 C12 N5 C18 174.6(5) . .
N6 C18 N5 C12 1.3(9) . .
C17 C18 N5 C12 -175.8(6) . .
N4 C6 N6 C18 -0.4(9) . .
C5 C6 N6 C18 -175.8(5) . .
N5 C18 N6 C6 0.6(9) . .
C17 C18 N6 C6 177.6(5) . .
C24 C23 N21 C21 3.4(10) . .
C24 C23 N21 Zn1 -165.8(5) . .
C22 C21 N21 C23 -4.0(9) . .
C22 C21 N21 Zn1 164.9(5) . .
N3 Zn1 N21 C23 -69.8(5) . .
I1 Zn1 N21 C23 172.8(5) . .
I2 Zn1 N21 C23 42.6(5) . .
N3 Zn1 N21 C21 121.5(5) . .
I1 Zn1 N21 C21 4.0(5) . .
I2 Zn1 N21 C21 -126.1(4) . .
C28 C27 N22 C29 0.2(12) . .
C28 C27 N22 Zn2 -174.4(7) . .
C30 C29 N22 C27 -2.2(10) . .
C30 C29 N22 Zn2 172.6(5) . .
N1 Zn2 N22 C27 -87.5(6) 3_545 .
I3 Zn2 N22 C27 25.4(6) . .
I4 Zn2 N22 C27 158.8(6) . .
N1 Zn2 N22 C29 97.9(5) 3_545 .
I3 Zn2 N22 C29 -149.2(5) . .
I4 Zn2 N22 C29 -15.8(5) . .
C34 C33 N23 C35 0.4(9) . .
C34 C33 N23 Zn3 -176.3(5) . .
C36 C35 N23 C33 -1.7(9) . .
C36 C35 N23 Zn3 175.1(5) . .
N2 Zn3 N23 C33 -45.3(5) 2_554 .
I6 Zn3 N23 C33 -157.9(5) . .
I5 Zn3 N23 C33 68.0(5) . .
N2 Zn3 N23 C35 138.1(5) 2_554 .
I6 Zn3 N23 C35 25.5(5) . .
I5 Zn3 N23 C35 -108.6(5) . .
N25 C32 N24 C26 0.9(8) . .
C31 C32 N24 C26 -180.0(5) . .
N26 C26 N24 C32 0.2(8) . .
C25 C26 N24 C32 -177.1(5) . .
N26 C38 N25 C32 0.7(8) . .
C37 C38 N25 C32 -178.7(5) . .
N24 C32 N25 C38 -1.3(8) . .
C31 C32 N25 C38 179.6(5) . .
N25 C38 N26 C26 0.2(8) . .
C37 C38 N26 C26 179.6(5) . .
N24 C26 N26 C38 -0.7(8) . .
C25 C26 N26 C38 176.6(5) . .
C106 C101 C102 C103 3(2) . .
C118 C101 C102 C103 179(2) . .
C106 C101 C102 N101 170(3) . .
C118 C101 C102 N101 -15(2) . .
C101 C102 C103 C104 -1(2) . .
N101 C102 C103 C104 -169(3) . .
C102 C103 C104 C105 -5(5) . .
C103 C104 C105 C106 7(6) . .
C102 C101 C106 C105 -1(5) . .
C118 C101 C106 C105 -176(4) . .
C102 C101 C106 C107 -179(3) . .
C118 C101 C106 C107 6(6) . .
C104 C105 C106 C101 -4(7) . .
C104 C105 C106 C107 174(5) . .
C101 C106 C107 C112 0(7) . .
C105 C106 C107 C112 -178(5) . .
C101 C106 C107 C108 -179(4) . .
C105 C106 C107 C108 3(7) . .
C112 C107 C108 C109 6(7) . .
C106 C107 C108 C109 -175(5) . .
C107 C108 C109 C110 -5(7) . .
C108 C109 C110 C111 0(6) . .
C109 C110 C111 C112 4(6) . .
C106 C107 C112 C111 178(5) . .
C108 C107 C112 C111 -3(7) . .
C106 C107 C112 C113 -3(7) . .
C108 C107 C112 C113 176(5) . .
C110 C111 C112 C107 -2(7) . .
C110 C111 C112 C113 179(4) . .
C107 C112 C113 C118 1(7) . .
C111 C112 C113 C118 180(4) . .
C107 C112 C113 C114 -177(4) . .
C111 C112 C113 C114 1(7) . .
C118 C113 C114 C115 -4(6) . .
C112 C113 C114 C115 174(4) . .
C113 C114 C115 C116 5(6) . .
C114 C115 C116 C117 -3(6) . .
C115 C116 C117 C118 2(6) . .
C114 C113 C118 C117 2(6) . .
C112 C113 C118 C117 -176(4) . .
C114 C113 C118 C101 -177(4) . .
C112 C113 C118 C101 5(6) . .
C116 C117 C118 C113 -1(6) . .
C116 C117 C118 C101 179(3) . .
C106 C101 C118 C113 -8(5) . .
C102 C101 C118 C113 177(3) . .
C106 C101 C118 C117 172(4) . .
C102 C101 C118 C117 -3(5) . .
C126 C121 C122 C123 -8(4) . .
C138 C121 C122 C123 177(2) . .
C126 C121 C122 N121 -179(2) . .
C138 C121 C122 N121 5(4) . .
C121 C122 C123 C124 7(4) . .
N121 C122 C123 C124 179(2) . .
C122 C123 C124 C125 -3(4) . .
C123 C124 C125 C126 1(4) . .
C124 C125 C126 C127 177(3) . .
C124 C125 C126 C121 -2(4) . .
C122 C121 C126 C125 5(4) . .
C138 C121 C126 C125 -180(2) . .
C122 C121 C126 C127 -174(3) . .
C138 C121 C126 C127 1(4) . .
C125 C126 C127 C132 -174(3) . .
C121 C126 C127 C132 5(4) . .
C125 C126 C127 C128 6(5) . .
C121 C126 C127 C128 -176(3) . .
C132 C127 C128 C129 3(4) . .
C126 C127 C128 C129 -176(3) . .
C127 C128 C129 C130 0(4) . .
C128 C129 C130 C131 -4(4) . .
C129 C130 C131 C132 4(5) . .
C126 C127 C132 C131 176(3) . .
C128 C127 C132 C131 -3(4) . .
C126 C127 C132 C133 -6(5) . .
C128 C127 C132 C133 175(3) . .
C130 C131 C132 C127 -1(5) . .
C130 C131 C132 C133 -179(3) . .
C127 C132 C133 C138 0(4) . .
C131 C132 C133 C138 178(3) . .
C127 C132 C133 C134 -176(3) . .
C131 C132 C133 C134 2(4) . .
C138 C133 C134 C135 -3(4) . .
C132 C133 C134 C135 173(3) . .
C133 C134 C135 C136 0(3) . .
C134 C135 C136 C137 -1(4) . .
C135 C136 C137 C138 4(4) . .
C134 C133 C138 C137 6(4) . .
C132 C133 C138 C137 -170(2) . .
C134 C133 C138 C121 -177(2) . .
C132 C133 C138 C121 7(4) . .
C136 C137 C138 C133 -7(3) . .
C136 C137 C138 C121 176(2) . .
C122 C121 C138 C133 168(2) . .
C126 C121 C138 C133 -7(4) . .
C122 C121 C138 C137 -15(4) . .
C126 C121 C138 C137 170(2) . .
C146 C141 C142 C143 1(7) . .
C158 C141 C142 C143 -179(5) . .
C146 C141 C142 N141 174(4) . .
C158 C141 C142 N141 -5(7) . .
C141 C142 C143 C144 -3(7) . .
N141 C142 C143 C144 -177(4) . .
C142 C143 C144 C145 5(7) . .
C143 C144 C145 C146 -4(7) . .
C142 C141 C146 C145 0(7) . .
C158 C141 C146 C145 179(5) . .
C142 C141 C146 C147 177(5) . .
C158 C141 C146 C147 -3(7) . .
C144 C145 C146 C141 2(7) . .
C144 C145 C146 C147 -175(5) . .
C141 C146 C147 C152 5(7) . .
C145 C146 C147 C152 -177(5) . .
C141 C146 C147 C148 -177(5) . .
C145 C146 C147 C148 0(7) . .
C152 C147 C148 C149 -5(8) . .
C146 C147 C148 C149 178(5) . .
C147 C148 C149 C150 1(7) . .
C148 C149 C150 C151 4(7) . .
C149 C150 C151 C152 -6(7) . .
C150 C151 C152 C147 1(7) . .
C150 C151 C152 C153 -175(4) . .
C146 C147 C152 C151 -179(5) . .
C148 C147 C152 C151 4(7) . .
C146 C147 C152 C153 -3(7) . .
C148 C147 C152 C153 -180(5) . .
C151 C152 C153 C154 -11(7) . .
C147 C152 C153 C154 173(4) . .
C151 C152 C153 C158 174(4) . .
C147 C152 C153 C158 -2(7) . .
C158 C153 C154 C155 -6(6) . .
C152 C153 C154 C155 178(4) . .
C153 C154 C155 C156 5(6) . .
C154 C155 C156 C157 -2(7) . .
C155 C156 C157 C158 0(7) . .
C154 C153 C158 C157 5(6) . .
C152 C153 C158 C157 -180(4) . .
C154 C153 C158 C141 -171(4) . .
C152 C153 C158 C141 5(7) . .
C156 C157 C158 C153 -2(7) . .
C156 C157 C158 C141 174(5) . .
C142 C141 C158 C153 178(5) . .
C146 C141 C158 C153 -2(7) . .
C142 C141 C158 C157 2(7) . .
C146 C141 C158 C157 -178(5) . .
C206 C201 C202 C203 1.1(19) . .
N201 C201 C202 C203 -177.8(14) . .
C201 C202 C203 C204 -4(2) . .
C202 C203 C204 C205 5(2) . .
C203 C204 C205 C206 -4(2) . .
C202 C201 C206 C205 -0.1(18) . .
N201 C201 C206 C205 178.9(14) . .
C204 C205 C206 C201 2(2) . .
C206 C201 N201 O202 4(3) . .
C202 C201 N201 O202 -176.6(18) . .
C206 C201 N201 O201 174.7(17) . .
C202 C201 N201 O201 -6(3) . .
C216 C211 C212 C213 -6(3) . .
N211 C211 C212 C213 177(2) . .
C211 C212 C213 C214 6(4) . .
C212 C213 C214 C215 0(4) . .
C213 C214 C215 C216 -6(4) . .
C214 C215 C216 C211 6(4) . .
C212 C211 C216 C215 1(3) . .
N211 C211 C216 C215 177(2) . .
C212 C211 N211 O212 -178(2) . .
C216 C211 N211 O212 5(3) . .
C212 C211 N211 O211 10(3) . .
C216 C211 N211 O211 -167(2) . .
C226 C221 C222 C223 -3(5) . .
N221 C221 C222 C223 177(3) . .
C221 C222 C223 C224 6(6) . .
C222 C223 C224 C225 -4(6) . .
C223 C224 C225 C226 -1(6) . .
C224 C225 C226 C221 4(5) . .
C222 C221 C226 C225 -2(5) . .
N221 C221 C226 C225 179(3) . .
C226 C221 N221 O222 5(4) . .
C222 C221 N221 O222 -175(3) . .
C226 C221 N221 O221 -174(2) . .
C222 C221 N221 O221 7(4) . .
C236 C231 C232 C233 3.5(17) . .
N231 C231 C232 C233 -179.2(11) . .
C231 C232 C233 C234 0.0(14) . .
C232 C233 C234 C235 0(2) . .
C233 C234 C235 C236 -3(3) . .
C232 C231 C236 C235 -7(3) . .
N231 C231 C236 C235 176.0(18) . .
C234 C235 C236 C231 6(3) . .
C232 C231 N231 O232 174.6(17) . .
C236 C231 N231 O232 -8(3) . .
C232 C231 N231 O231 -4(2) . .
C236 C231 N231 O231 173.8(19) . .
C246 C241 C242 C243 -0.2(3) . .
N241 C241 C242 C243 -180.0(3) . .
C241 C242 C243 C244 -0.1(3) . .
C242 C243 C244 C245 0.1(6) . .
C243 C244 C245 C246 0.1(8) . .
C242 C241 C246 C245 0.3(6) . .
N241 C241 C246 C245 -179.8(5) . .
C244 C245 C246 C241 -0.3(8) . .
C246 C241 N241 O242 0.4(7) . .
C242 C241 N241 O242 -179.7(4) . .
C246 C241 N241 O241 -179.9(5) . .
C242 C241 N241 O241 0.0(6) . .
C256 C251 C252 C253 -1(3) . .
N251 C251 C252 C253 -178(2) . .
C251 C252 C253 C254 -3(3) . .
C252 C253 C254 C255 2(6) . .
C253 C254 C255 C256 5(7) . .
C252 C251 C256 C255 8(5) . .
N251 C251 C256 C255 -175(4) . .
C254 C255 C256 C251 -9(7) . .
C252 C251 N251 O252 178(3) . .
C256 C251 N251 O252 1(5) . .
C252 C251 N251 O251 -13(5) . .
C256 C251 N251 O251 170(4) . .
C266 C261 C262 C263 0.0(3) . .
N261 C261 C262 C263 180.0(3) . .
C261 C262 C263 C264 0.0(3) . .
C262 C263 C264 C265 0.0(6) . .
C263 C264 C265 C266 0.0(8) . .
C262 C261 C266 C265 -0.1(6) . .
N261 C261 C266 C265 179.9(5) . .
C264 C265 C266 C261 0.1(8) . .
C262 C261 N261 O262 180.0(4) . .
C266 C261 N261 O262 -0.1(7) . .
C262 C261 N261 O261 0.1(7) . .
C266 C261 N261 O261 -179.9(5) . .
C276 C271 C272 C273 -6(3) . .
N271 C271 C272 C273 -177(2) . .
C271 C272 C273 C274 -8(2) . .
C272 C273 C274 C275 21(4) . .
C273 C274 C275 C276 -20(6) . .
C272 C271 C276 C275 7(5) . .
N271 C271 C276 C275 179(4) . .
C274 C275 C276 C271 5(6) . .
C276 C271 N271 O271 -177(4) . .
C272 C271 N271 O271 -5(4) . .
C276 C271 N271 O272 24(5) . .
C272 C271 N271 O272 -165(3) . .
