#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:09:14 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179233 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/53/4315317.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_4315317
loop_
_publ_author_name
'Dmitri V. Konarev'
'Salavat S. Khasanov'
'Guzeliya R. Mukhamadieva'
'Leokadia V. Zorina'
'Akihiro Otsuka'
'Hideki Yamochi'
'Gunzi Saito'
'Rimma N. Lyubovskaya'
_publ_contact_author_address
;
Institute of Problems of Chemical Physics, RAS,
Chernogolovka, 142432, Russia
;
_publ_contact_author_email       konarev@icp.ac.ru
_publ_contact_author_name        'Konarev, Dmitri V.'
_publ_section_title
;
 Magnetic and Structural Transitions at Dimerization of C60. -in Ionic
 Fullerene Complexes with Metalloporphyrins:
 {(TMP+)2.MIITPP}.(C60-)2.(C6H4Cl2)2.(C6H5CN)2 (M = Zn and Mn)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3881
_journal_page_last               3887
_journal_paper_doi               10.1021/ic100061e
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety
'(C60)2, C44 H28 N4 ZN1, (C7 H17 N2)2, (C6 H4 CL2)2, (C7 H5 N1)2'
_chemical_formula_sum            'C204 H80 Cl4 N10 Zn'
_chemical_formula_weight         2877.95
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date
;
'Tue Dec 15 13:01:14 2009'
;
_audit_creation_method
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 110.261(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.443(3)
_cell_length_b                   15.3633(8)
_cell_length_c                   30.787(7)
_cell_measurement_reflns_used    15773
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      30.1146
_cell_measurement_theta_min      2.8102
_cell_volume                     12621(3)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_computing_molecular_graphics    'WinGX (L.J. Farrugia, 1999)'
_computing_publication_material  'WinGX (L.J. Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-92 (A. Altomare et al, 1993)'
_diffrn_ambient_temperature      250(2)
_diffrn_detector_area_resol_mean 10.4752
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω and π scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            75387
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    0.354
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5888
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1350
_refine_ls_number_reflns         15417
_refine_ls_number_restraints     2247
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1501
_refine_ls_R_factor_gt           0.0772
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1328P)²+6.8397P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2123
_refine_ls_wR_factor_ref         0.2540
_reflns_number_gt                7887
_reflns_number_total             15417
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic100061e_si_005.cif
_cod_data_source_block           ZnTPP_C60_TMP_250K
_cod_database_code               4315317
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn -0.00838(11) 0.10776(3) 0.24535(17) 0.0465(6) Uani 0.50 1 d PU . .
N1 N 0.0000 -0.02388(18) 0.2500 0.0401(7) Uani 1 2 d SU . .
N2 N 0.0000 0.23842(18) 0.2500 0.0416(7) Uani 1 2 d SU . .
N3 N 0.02096(9) 0.10665(13) 0.19211(8) 0.0407(5) Uani 1 1 d U . .
C101 C 0.00841(10) -0.16640(16) 0.23216(9) 0.0392(6) Uani 1 1 d U . .
H101 H 0.0158 -0.2158 0.2177 0.047 Uiso 1 1 calc R . .
C102 C 0.01302(9) -0.07750(17) 0.22013(9) 0.0376(5) Uani 1 1 d U . .
C103 C 0.02756(10) -0.05144(16) 0.18272(9) 0.0392(6) Uani 1 1 d U . .
C104 C 0.03024(10) 0.03553(16) 0.16970(9) 0.0395(6) Uani 1 1 d U . .
C105 C 0.04165(10) 0.06280(17) 0.12954(10) 0.0432(6) Uani 1 1 d U . .
H105 H 0.0490 0.0265 0.1081 0.052 Uiso 1 1 calc R . .
C106 C 0.03972(10) 0.15013(17) 0.12877(10) 0.0431(6) Uani 1 1 d U . .
H106 H 0.0456 0.1865 0.1066 0.052 Uiso 1 1 calc R . .
C107 C 0.02704(10) 0.17777(16) 0.16796(9) 0.0390(6) Uani 1 1 d U . .
C108 C 0.02170(10) 0.26430(16) 0.17979(10) 0.0401(6) Uani 1 1 d U . .
C109 C 0.00932(9) 0.29093(16) 0.21818(9) 0.0384(6) Uani 1 1 d U . .
C110 C 0.00590(10) 0.37983(16) 0.23082(10) 0.0409(6) Uani 1 1 d U . .
H110 H 0.0110 0.4292 0.2150 0.049 Uiso 1 1 calc R . .
C111 C 0.04148(11) -0.12210(16) 0.15660(9) 0.0403(6) Uani 1 1 d U . .
C112 C 0.00698(12) -0.18504(19) 0.13302(10) 0.0502(7) Uani 1 1 d U . .
H112 H -0.0267 -0.1795 0.1306 0.060 Uiso 1 1 calc R . .
C113 C 0.02170(14) -0.2554(2) 0.11311(12) 0.0614(8) Uani 1 1 d U . .
H113 H -0.0017 -0.2983 0.0978 0.074 Uiso 1 1 calc R . .
C114 C 0.07091(14) -0.2627(2) 0.11561(12) 0.0634(8) Uani 1 1 d U . .
H114 H 0.0810 -0.3110 0.1022 0.076 Uiso 1 1 calc R . .
C115 C 0.10526(13) -0.20003(19) 0.13745(12) 0.0566(7) Uani 1 1 d U . .
H115 H 0.1385 -0.2043 0.1383 0.068 Uiso 1 1 calc R . .
C116 C 0.09063(11) -0.13064(18) 0.15816(11) 0.0464(6) Uani 1 1 d U . .
H116 H 0.1144 -0.0883 0.1736 0.056 Uiso 1 1 calc R . .
C117 C 0.03225(11) 0.33478(16) 0.15133(10) 0.0440(6) Uani 1 1 d U . .
C118 C -0.00492(15) 0.3914(2) 0.12573(13) 0.0655(9) Uani 1 1 d U . .
H118 H -0.0383 0.3820 0.1238 0.079 Uiso 1 1 calc R . .
C119 C 0.00648(19) 0.4611(2) 0.10316(16) 0.0914(13) Uani 1 1 d U . .
H119 H -0.0189 0.4993 0.0858 0.110 Uiso 1 1 calc R . .
C120 C 0.0560(2) 0.4748(2) 0.10627(16) 0.0895(12) Uani 1 1 d U . .
H120 H 0.0641 0.5231 0.0915 0.107 Uiso 1 1 calc R . .
C121 C 0.09302(17) 0.4183(2) 0.13065(15) 0.0782(10) Uani 1 1 d U . .
H121 H 0.1262 0.4270 0.1319 0.094 Uiso 1 1 calc R . .
C122 C 0.08148(12) 0.3489(2) 0.15332(12) 0.0559(7) Uani 1 1 d U . .
H122 H 0.1070 0.3105 0.1703 0.067 Uiso 1 1 calc R . .
N4 N -0.10629(9) 0.12589(17) 0.19558(10) 0.0563(6) Uani 1 1 d U . .
N5 N -0.12413(9) 0.04816(17) 0.10472(9) 0.0545(6) Uani 1 1 d U . .
C201 C -0.11052(13) -0.00230(19) 0.14887(12) 0.0584(7) Uani 1 1 d U . .
H20A H -0.1254 -0.0605 0.1422 0.070 Uiso 1 1 calc R . .
H20B H -0.0740 -0.0092 0.1616 0.070 Uiso 1 1 calc R . .
C202 C -0.10335(13) 0.1375(2) 0.11701(13) 0.0665(8) Uani 1 1 d U . .
H20C H -0.1143 0.1741 0.0892 0.080 Uiso 1 1 calc R . .
H20D H -0.0667 0.1347 0.1280 0.080 Uiso 1 1 calc R . .
C203 C -0.12766(13) 0.0399(2) 0.18429(12) 0.0598(8) Uani 1 1 d U . .
H20E H -0.1643 0.0441 0.1725 0.072 Uiso 1 1 calc R . .
H20F H -0.1177 0.0040 0.2123 0.072 Uiso 1 1 calc R . .
C204 C -0.11964(14) 0.1785(2) 0.15354(13) 0.0684(8) Uani 1 1 d U . .
H20G H -0.1040 0.2359 0.1612 0.082 Uiso 1 1 calc R . .
H20H H -0.1560 0.1868 0.1413 0.082 Uiso 1 1 calc R . .
C205 C -0.12549(14) 0.1686(3) 0.22869(15) 0.0864(12) Uani 1 1 d U . .
H20I H -0.1168 0.1340 0.2567 0.130 Uiso 1 1 calc R . .
H20J H -0.1616 0.1739 0.2151 0.130 Uiso 1 1 calc R . .
H20K H -0.1107 0.2260 0.2361 0.130 Uiso 1 1 calc R . .
C206 C -0.10027(16) 0.0055(3) 0.07419(15) 0.0964(13) Uani 1 1 d U . .
H20L H -0.1084 0.0378 0.0455 0.145 Uiso 1 1 calc R . .
H20M H -0.1126 -0.0536 0.0676 0.145 Uiso 1 1 calc R . .
H20N H -0.0642 0.0045 0.0896 0.145 Uiso 1 1 calc R . .
C207 C -0.17964(12) 0.0490(2) 0.07914(13) 0.0656(9) Uani 1 1 d U . .
H20O H -0.1876 0.0923 0.0547 0.098 Uiso 1 1 calc R . .
H20P H -0.1969 0.0633 0.1004 0.098 Uiso 1 1 calc R . .
H20Q H -0.1903 -0.0079 0.0658 0.098 Uiso 1 1 calc R . .
C301 C 0.35737(16) 0.2700(3) 0.11884(16) 0.0684(7) Uani 0.879(3) 1 d PDU A 1
C302 C 0.37203(16) 0.1941(3) 0.10002(16) 0.0703(8) Uani 0.879(3) 1 d PDU A 1
C303 C 0.40688(14) 0.1444(3) 0.13738(16) 0.0652(8) Uani 0.879(3) 1 d PDU A 1
C304 C 0.41420(14) 0.1922(3) 0.17991(15) 0.0604(7) Uani 0.879(3) 1 d PDU A 1
C305 C 0.38350(15) 0.2686(3) 0.16825(16) 0.0625(7) Uani 0.879(3) 1 d PDU A 1
C306 C 0.30872(17) 0.3007(3) 0.10100(17) 0.0777(7) Uani 0.879(3) 1 d PDU A 1
C307 C 0.28383(18) 0.3312(2) 0.13141(19) 0.0796(8) Uani 0.879(3) 1 d PDU A 1
C308 C 0.23117(17) 0.3048(2) 0.11221(19) 0.0788(7) Uani 0.879(3) 1 d PDU A 1
C309 C 0.22405(17) 0.2588(3) 0.07014(18) 0.0797(8) Uani 0.879(3) 1 d PDU A 1
C310 C 0.27120(19) 0.2557(3) 0.06322(16) 0.0818(8) Uani 0.879(3) 1 d PDU A 1
C311 C 0.33628(17) 0.1502(3) 0.06334(14) 0.0762(7) Uani 0.879(3) 1 d PDU A 1
C312 C 0.28574(19) 0.1817(4) 0.04530(15) 0.0817(8) Uani 0.879(3) 1 d PDU A 1
C313 C 0.25152(18) 0.1081(3) 0.03279(14) 0.0798(8) Uani 0.879(3) 1 d PDU A 1
C314 C 0.28140(18) 0.0311(4) 0.04471(16) 0.0799(8) Uani 0.879(3) 1 d PDU A 1
C315 C 0.33501(17) 0.0552(3) 0.06395(15) 0.0766(7) Uani 0.879(3) 1 d PDU A 1
C316 C 0.40468(15) 0.0543(3) 0.13738(17) 0.0702(9) Uani 0.879(3) 1 d PDU A 1
C317 C 0.36756(17) 0.0092(3) 0.09951(18) 0.0752(8) Uani 0.879(3) 1 d PDU A 1
C318 C 0.35180(17) -0.0644(3) 0.11926(19) 0.0775(8) Uani 0.879(3) 1 d PDU A 1
C319 C 0.37657(16) -0.0653(3) 0.1681(2) 0.0760(8) Uani 0.879(3) 1 d PDU A 1
C320 C 0.41060(14) 0.0103(3) 0.17988(18) 0.0713(9) Uani 0.879(3) 1 d PDU A 1
C321 C 0.41953(14) 0.1475(3) 0.22045(15) 0.0624(7) Uani 0.879(3) 1 d PDU A 1
C322 C 0.41781(14) 0.0549(3) 0.21972(17) 0.0677(8) Uani 0.879(3) 1 d PDU A 1
C323 C 0.39194(16) 0.0285(3) 0.25111(16) 0.0738(8) Uani 0.879(3) 1 d PDU A 1
C324 C 0.37775(17) 0.1046(3) 0.27031(15) 0.0730(7) Uani 0.879(3) 1 d PDU A 1
C325 C 0.39478(15) 0.1783(3) 0.25103(14) 0.0662(7) Uani 0.879(3) 1 d PDU A 1
C326 C 0.35997(16) 0.2992(2) 0.19770(16) 0.0671(7) Uani 0.879(3) 1 d PDU A 1
C327 C 0.36536(16) 0.2535(3) 0.24023(15) 0.0684(7) Uani 0.879(3) 1 d PDU A 1
C328 C 0.31820(17) 0.2570(3) 0.24776(16) 0.0764(7) Uani 0.879(3) 1 d PDU A 1
C329 C 0.28277(17) 0.3053(3) 0.20981(18) 0.0789(8) Uani 0.879(3) 1 d PDU A 1
C330 C 0.30924(17) 0.3313(2) 0.17902(19) 0.0759(7) Uani 0.879(3) 1 d PDU A 1
C331 C 0.22625(16) -0.0551(3) 0.19160(16) 0.0684(7) Uani 0.879(3) 1 d PDU A 1
C332 C 0.21246(16) 0.0214(3) 0.21097(16) 0.0703(8) Uani 0.879(3) 1 d PDU A 1
C333 C 0.17732(14) 0.0714(3) 0.17389(16) 0.0652(8) Uani 0.879(3) 1 d PDU A 1
C334 C 0.16958(14) 0.0241(3) 0.13065(15) 0.0604(7) Uani 0.879(3) 1 d PDU A 1
C335 C 0.20080(15) -0.0539(3) 0.14245(16) 0.0625(7) Uani 0.879(3) 1 d PDU A 1
C336 C 0.27558(17) -0.0861(3) 0.20919(18) 0.0777(7) Uani 0.879(3) 1 d PDU A 1
C337 C 0.29975(18) -0.1164(2) 0.1791(2) 0.0796(8) Uani 0.879(3) 1 d PDU A 1
C338 C 0.35308(17) -0.0895(3) 0.1982(2) 0.0788(7) Uani 0.879(3) 1 d PDU A 1
C339 C 0.35993(17) -0.0432(3) 0.23981(17) 0.0797(8) Uani 0.879(3) 1 d PDU A 1
C340 C 0.31242(18) -0.0399(3) 0.24742(16) 0.0818(8) Uani 0.879(3) 1 d PDU A 1
C341 C 0.24771(17) 0.0662(3) 0.24730(15) 0.0762(7) Uani 0.879(3) 1 d PDU A 1
C342 C 0.29819(18) 0.0338(4) 0.26536(15) 0.0817(8) Uani 0.879(3) 1 d PDU A 1
C343 C 0.33205(18) 0.1088(3) 0.27708(14) 0.0798(8) Uani 0.879(3) 1 d PDU A 1
C344 C 0.30205(18) 0.1852(4) 0.26575(15) 0.0799(8) Uani 0.879(3) 1 d PDU A 1
C345 C 0.24941(17) 0.1587(3) 0.24706(15) 0.0766(7) Uani 0.879(3) 1 d PDU A 1
C346 C 0.17891(15) 0.1612(3) 0.17362(17) 0.0702(9) Uani 0.879(3) 1 d PDU A 1
C347 C 0.21613(17) 0.2074(3) 0.21120(18) 0.0752(8) Uani 0.879(3) 1 d PDU A 1
C348 C 0.23294(17) 0.2807(3) 0.19201(19) 0.0775(8) Uani 0.879(3) 1 d PDU A 1
C349 C 0.20677(16) 0.2810(3) 0.14228(19) 0.0760(8) Uani 0.879(3) 1 d PDU A 1
C350 C 0.17304(15) 0.2069(3) 0.13121(18) 0.0713(9) Uani 0.879(3) 1 d PDU A 1
C351 C 0.16388(13) 0.0681(3) 0.09051(15) 0.0624(7) Uani 0.879(3) 1 d PDU A 1
C352 C 0.16589(14) 0.1626(3) 0.09127(17) 0.0677(8) Uani 0.879(3) 1 d PDU A 1
C353 C 0.19215(16) 0.1882(3) 0.05926(16) 0.0738(8) Uani 0.879(3) 1 d PDU A 1
C354 C 0.20591(16) 0.1110(3) 0.04019(15) 0.0730(7) Uani 0.879(3) 1 d PDU A 1
C355 C 0.18852(15) 0.0372(3) 0.05875(14) 0.0662(7) Uani 0.879(3) 1 d PDU A 1
C356 C 0.22379(16) -0.0833(2) 0.11179(17) 0.0671(7) Uani 0.879(3) 1 d PDU A 1
C357 C 0.21788(16) -0.0375(3) 0.07029(15) 0.0684(7) Uani 0.879(3) 1 d PDU A 1
C358 C 0.26604(17) -0.0411(3) 0.06316(16) 0.0764(7) Uani 0.879(3) 1 d PDU A 1
C359 C 0.30111(17) -0.0896(3) 0.10090(19) 0.0789(8) Uani 0.879(3) 1 d PDU A 1
C360 C 0.27537(18) -0.1154(2) 0.1314(2) 0.0759(7) Uani 0.879(3) 1 d PDU A 1
C401 C 0.2666(5) 0.1722(7) 0.0379(3) 0.098(5) Uani 0.121(3) 1 d PDU A 2
C402 C 0.2178(4) 0.1440(7) 0.0352(3) 0.077(4) Uani 0.121(3) 1 d PDU A 2
C403 C 0.2171(4) 0.0498(7) 0.0366(3) 0.088(4) Uani 0.121(3) 1 d PDU A 2
C404 C 0.2665(4) 0.0199(7) 0.0394(3) 0.095(5) Uani 0.121(3) 1 d PDU A 2
C405 C 0.2966(4) 0.0952(8) 0.0406(3) 0.089(4) Uani 0.121(3) 1 d PDU A 2
C406 C 0.2879(4) 0.2458(7) 0.0628(3) 0.084(5) Uani 0.121(3) 1 d PDU A 2
C407 C 0.3398(4) 0.2463(7) 0.0914(4) 0.076(4) Uani 0.121(3) 1 d PDU A 2
C408 C 0.3451(4) 0.2963(6) 0.1333(4) 0.078(4) Uani 0.121(3) 1 d PDU A 2
C409 C 0.2965(4) 0.3266(5) 0.1300(4) 0.083(5) Uani 0.121(3) 1 d PDU A 2
C410 C 0.2614(4) 0.2956(6) 0.0873(4) 0.076(4) Uani 0.121(3) 1 d PDU A 2
C411 C 0.1917(4) 0.1916(7) 0.0584(3) 0.079(5) Uani 0.121(3) 1 d PDU A 2
C412 C 0.2142(4) 0.2674(6) 0.0846(4) 0.077(5) Uani 0.121(3) 1 d PDU A 2
C413 C 0.2007(4) 0.2718(6) 0.1260(4) 0.074(5) Uani 0.121(3) 1 d PDU A 2
C414 C 0.1711(3) 0.1966(7) 0.1258(4) 0.068(5) Uani 0.121(3) 1 d PDU A 2
C415 C 0.1646(3) 0.1447(7) 0.0837(4) 0.060(4) Uani 0.121(3) 1 d PDU A 2
C416 C 0.1914(4) 0.0067(6) 0.0610(3) 0.071(4) Uani 0.121(3) 1 d PDU A 2
C417 C 0.1646(3) 0.0561(7) 0.0851(4) 0.068(5) Uani 0.121(3) 1 d PDU A 2
C418 C 0.1701(3) 0.0097(7) 0.1268(4) 0.066(5) Uani 0.121(3) 1 d PDU A 2
C419 C 0.2005(4) -0.0652(6) 0.1301(4) 0.066(4) Uani 0.121(3) 1 d PDU A 2
C420 C 0.2141(4) -0.0677(6) 0.0880(4) 0.073(4) Uani 0.121(3) 1 d PDU A 2
C421 C 0.2875(4) -0.0522(6) 0.0662(3) 0.085(4) Uani 0.121(3) 1 d PDU A 2
C422 C 0.2602(4) -0.0959(5) 0.0905(4) 0.089(5) Uani 0.121(3) 1 d PDU A 2
C423 C 0.2966(4) -0.1240(5) 0.1347(4) 0.082(4) Uani 0.121(3) 1 d PDU A 2
C424 C 0.3455(4) -0.0965(6) 0.1372(4) 0.079(4) Uani 0.121(3) 1 d PDU A 2
C425 C 0.3397(4) -0.0517(7) 0.0947(4) 0.077(4) Uani 0.121(3) 1 d PDU A 2
C426 C 0.3469(4) 0.0958(8) 0.0675(4) 0.093(5) Uani 0.121(3) 1 d PDU A 2
C427 C 0.3695(4) 0.0210(8) 0.0954(4) 0.081(5) Uani 0.121(3) 1 d PDU A 2
C428 C 0.4052(3) 0.0514(8) 0.1384(4) 0.068(5) Uani 0.121(3) 1 d PDU A 2
C429 C 0.4053(3) 0.1461(8) 0.1377(4) 0.067(5) Uani 0.121(3) 1 d PDU A 2
C430 C 0.3690(4) 0.1728(8) 0.0934(4) 0.088(6) Uani 0.121(3) 1 d PDU A 2
C431 C 0.3138(5) 0.0320(7) 0.2671(3) 0.098(5) Uani 0.121(3) 1 d PDU A 2
C432 C 0.3627(4) 0.0591(7) 0.2692(3) 0.077(4) Uani 0.121(3) 1 d PDU A 2
C433 C 0.3640(4) 0.1534(7) 0.2683(3) 0.088(4) Uani 0.121(3) 1 d PDU A 2
C434 C 0.3144(4) 0.1847(7) 0.2653(3) 0.095(5) Uani 0.121(3) 1 d PDU A 2
C435 C 0.2836(5) 0.1080(7) 0.2641(3) 0.089(4) Uani 0.121(3) 1 d PDU A 2
C436 C 0.2918(4) -0.0420(6) 0.2417(3) 0.084(5) Uani 0.121(3) 1 d PDU A 2
C437 C 0.2406(4) -0.0423(6) 0.2138(4) 0.076(4) Uani 0.121(3) 1 d PDU A 2
C438 C 0.2350(4) -0.0924(6) 0.1711(4) 0.078(4) Uani 0.121(3) 1 d PDU A 2
C439 C 0.2834(4) -0.1217(5) 0.1743(4) 0.083(5) Uani 0.121(3) 1 d PDU A 2
C440 C 0.3194(4) -0.0911(6) 0.2176(4) 0.076(4) Uani 0.121(3) 1 d PDU A 2
C441 C 0.3891(4) 0.0127(7) 0.2460(3) 0.079(5) Uani 0.121(3) 1 d PDU A 2
C442 C 0.3664(4) -0.0636(6) 0.2202(4) 0.077(5) Uani 0.121(3) 1 d PDU A 2
C443 C 0.3799(4) -0.0662(6) 0.1784(4) 0.074(5) Uani 0.121(3) 1 d PDU A 2
C444 C 0.4099(3) 0.0082(7) 0.1791(4) 0.068(5) Uani 0.121(3) 1 d PDU A 2
C445 C 0.4156(3) 0.0576(7) 0.2213(4) 0.060(4) Uani 0.121(3) 1 d PDU A 2
C446 C 0.3897(4) 0.1971(7) 0.2443(3) 0.071(4) Uani 0.121(3) 1 d PDU A 2
C447 C 0.4165(3) 0.1484(7) 0.2196(4) 0.068(5) Uani 0.121(3) 1 d PDU A 2
C448 C 0.4108(3) 0.1931(7) 0.1774(4) 0.066(5) Uani 0.121(3) 1 d PDU A 2
C449 C 0.3802(4) 0.2699(6) 0.1749(4) 0.066(4) Uani 0.121(3) 1 d PDU A 2
C450 C 0.3676(4) 0.2721(6) 0.2167(4) 0.073(4) Uani 0.121(3) 1 d PDU A 2
C451 C 0.2937(4) 0.2562(6) 0.2392(3) 0.085(4) Uani 0.121(3) 1 d PDU A 2
C452 C 0.3215(4) 0.3007(6) 0.2141(4) 0.089(5) Uani 0.121(3) 1 d PDU A 2
C453 C 0.2841(4) 0.3287(5) 0.1695(4) 0.082(4) Uani 0.121(3) 1 d PDU A 2
C454 C 0.2352(4) 0.3010(6) 0.1677(4) 0.079(4) Uani 0.121(3) 1 d PDU A 2
C455 C 0.2405(4) 0.2572(7) 0.2103(4) 0.077(4) Uani 0.121(3) 1 d PDU A 2
C456 C 0.2329(4) 0.1098(7) 0.2367(4) 0.093(5) Uani 0.121(3) 1 d PDU A 2
C457 C 0.2116(4) 0.1838(7) 0.2097(4) 0.081(5) Uani 0.121(3) 1 d PDU A 2
C458 C 0.1756(3) 0.1521(7) 0.1661(4) 0.068(5) Uani 0.121(3) 1 d PDU A 2
C459 C 0.1754(3) 0.0578(7) 0.1672(4) 0.067(5) Uani 0.121(3) 1 d PDU A 2
C460 C 0.2110(4) 0.0311(7) 0.2107(4) 0.088(6) Uani 0.121(3) 1 d PDU A 2
C11S C -0.32326(16) 0.0732(3) 0.03553(14) 0.0779(10) Uani 1 1 d U . .
H11S H -0.3383 0.0537 0.0049 0.093 Uiso 1 1 calc R . .
C12S C -0.31643(17) 0.0169(3) 0.07184(17) 0.0878(11) Uani 1 1 d U . .
H12S H -0.3262 -0.0416 0.0659 0.105 Uiso 1 1 calc R . .
C13S C -0.29599(16) 0.0445(3) 0.11552(16) 0.0884(11) Uani 1 1 d U . .
H13S H -0.2916 0.0052 0.1400 0.106 Uiso 1 1 calc R . .
C14S C -0.28164(17) 0.1279(3) 0.12475(15) 0.0909(12) Uani 1 1 d U . .
H14S H -0.2674 0.1466 0.1556 0.109 Uiso 1 1 calc R . .
C15S C -0.28766(16) 0.1851(3) 0.08970(16) 0.0853(11) Uani 1 1 d U . .
H15S H -0.2779 0.2435 0.0964 0.102 Uiso 1 1 calc R . .
C16S C -0.30800(15) 0.1580(2) 0.04433(14) 0.0719(9) Uani 1 1 d U . .
C17S C -0.3129(2) 0.2167(4) 0.0069(2) 0.1214(19) Uani 1 1 d U . .
N1S N -0.3163(2) 0.2620(4) -0.0229(2) 0.188(3) Uani 1 1 d U . .
Cl1 Cl -0.0721(2) 0.2687(6) 0.0137(3) 0.171(3) Uani 0.305(3) 1 d PDU B 1
Cl2 Cl -0.0670(2) 0.0826(4) -0.02532(19) 0.135(2) Uani 0.305(3) 1 d PDU B 1
C1S C -0.0186(2) 0.2347(4) 0.0044(3) 0.116(3) Uani 0.305(3) 1 d PGDU B 1
C2S C -0.0161(3) 0.1516(5) -0.0124(4) 0.121(4) Uani 0.305(3) 1 d PGDU B 1
C3S C 0.0270(3) 0.1246(6) -0.0200(5) 0.147(6) Uani 0.305(3) 1 d PGDU B 1
H3S H 0.0287 0.0683 -0.0314 0.177 Uiso 0.305(3) 1 calc PR B 1
C4S C 0.0677(3) 0.1807(7) -0.0108(5) 0.119(5) Uani 0.305(3) 1 d PGDU B 1
H4S H 0.0968 0.1624 -0.0159 0.143 Uiso 0.305(3) 1 calc PR B 1
C5S C 0.0651(3) 0.2638(7) 0.0061(6) 0.123(4) Uani 0.305(3) 1 d PGDU B 1
H5S H 0.0926 0.3018 0.0123 0.148 Uiso 0.305(3) 1 calc PR B 1
C6S C 0.0220(3) 0.2909(5) 0.0137(5) 0.126(4) Uani 0.305(3) 1 d PGDU B 1
H6S H 0.0203 0.3471 0.0251 0.152 Uiso 0.305(3) 1 calc PR B 1
Cl3 Cl -0.0576(2) 0.1897(5) 0.0056(3) 0.197(3) Uani 0.394(5) 1 d PDU C 2
Cl4 Cl 0.0344(3) 0.0897(3) -0.0056(2) 0.186(3) Uani 0.394(5) 1 d PDU C 2
C21S C -0.0056(3) 0.2457(4) 0.0043(4) 0.125(3) Uani 0.394(5) 1 d PGDU C 2
C22S C 0.0348(3) 0.2017(4) -0.0010(4) 0.122(3) Uani 0.394(5) 1 d PGDU C 2
C23S C 0.0749(3) 0.2481(5) -0.0054(4) 0.138(4) Uani 0.394(5) 1 d PGDU C 2
H23S H 0.1021 0.2184 -0.0090 0.166 Uiso 0.394(5) 1 calc PR C 2
C24S C 0.0746(3) 0.3386(5) -0.0043(5) 0.148(4) Uani 0.394(5) 1 d PGDU C 2
H24S H 0.1017 0.3700 -0.0072 0.177 Uiso 0.394(5) 1 calc PR C 2
C25S C 0.0343(4) 0.3826(4) 0.0011(4) 0.130(4) Uani 0.394(5) 1 d PGDU C 2
H25S H 0.0341 0.4438 0.0018 0.157 Uiso 0.394(5) 1 calc PR C 2
C26S C -0.0058(3) 0.3362(4) 0.0054(4) 0.118(3) Uani 0.394(5) 1 d PGDU C 2
H26S H -0.0331 0.3659 0.0090 0.142 Uiso 0.394(5) 1 calc PR C 2
Cl5 Cl -0.0685(3) 0.3486(7) 0.0003(4) 0.168(4) Uani 0.220(5) 1 d PDU D 3
Cl6 Cl -0.0884(4) 0.1476(7) -0.0188(4) 0.151(4) Uani 0.220(5) 1 d PDU D 3
C31S C -0.0205(4) 0.2791(6) 0.0017(9) 0.122(4) Uani 0.220(5) 1 d PGDU D 3
C32S C -0.0290(4) 0.1904(6) -0.0057(7) 0.104(4) Uani 0.220(5) 1 d PGDU D 3
C33S C 0.0103(4) 0.1352(7) -0.0042(8) 0.129(6) Uani 0.220(5) 1 d PGDU D 3
H33S H 0.0045 0.0752 -0.0092 0.154 Uiso 0.220(5) 1 calc PR D 3
C34S C 0.0581(4) 0.1688(9) 0.0048(9) 0.127(6) Uani 0.220(5) 1 d PGDU D 3
H34S H 0.0847 0.1315 0.0058 0.152 Uiso 0.220(5) 1 calc PR D 3
C35S C 0.0666(3) 0.2576(10) 0.0122(10) 0.127(4) Uani 0.220(5) 1 d PGDU D 3
H35S H 0.0990 0.2803 0.0183 0.152 Uiso 0.220(5) 1 calc PR D 3
C36S C 0.0274(4) 0.3127(8) 0.0107(10) 0.124(4) Uani 0.220(5) 1 d PGDU D 3
H36S H 0.0331 0.3727 0.0157 0.149 Uiso 0.220(5) 1 calc PR D 3
Cl7 Cl 0.0708(12) 0.1249(17) -0.0203(15) 0.219(11) Uani 0.080(4) 1 d PDU E 4
Cl8 Cl 0.0675(10) 0.3240(14) 0.0045(12) 0.157(7) Uani 0.080(4) 1 d PDU E 4
C41S C 0.0234(12) 0.1656(15) -0.0033(15) 0.162(8) Uani 0.080(4) 1 d PGDU E 4
C42S C 0.0188(11) 0.2548(16) 0.0016(17) 0.158(8) Uani 0.080(4) 1 d PGDU E 4
C43S C -0.0234(14) 0.288(2) 0.009(2) 0.139(6) Uani 0.080(4) 1 d PGDU E 4
H43S H -0.0265 0.3484 0.0123 0.167 Uiso 0.080(4) 1 calc PR E 4
C44S C -0.0609(17) 0.232(3) 0.011(3) 0.143(9) Uani 0.080(4) 1 d PGDU E 4
H44S H -0.0894 0.2547 0.0161 0.172 Uiso 0.080(4) 1 calc PR E 4
C45S C -0.0563(18) 0.143(3) 0.006(3) 0.157(9) Uani 0.080(4) 1 d PGDU E 4
H45S H -0.0816 0.1052 0.0077 0.188 Uiso 0.080(4) 1 calc PR E 4
C46S C -0.0141(17) 0.110(2) -0.001(2) 0.156(9) Uani 0.080(4) 1 d PGDU E 4
H46S H -0.0110 0.0494 -0.0044 0.188 Uiso 0.080(4) 1 calc PR E 4
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Zn Zn N2 83.42(8) 2 . ?
Zn Zn N1 83.47(8) 2 . ?
N2 Zn N1 166.88(16) . . ?
Zn Zn N3 84.2(14) 2 2 ?
N2 Zn N3 89.80(17) . 2 ?
N1 Zn N3 88.87(16) . 2 ?
Zn Zn N3 83.0(13) 2 . ?
N2 Zn N3 89.67(16) . . ?
N1 Zn N3 88.74(16) . . ?
N3 Zn N3 167.17(15) 2 . ?
C102 N1 C102 106.5(3) 2 . ?
C102 N1 Zn 126.8(2) 2 2 ?
C102 N1 Zn 126.1(2) . 2 ?
C102 N1 Zn 126.1(2) 2 . ?
C102 N1 Zn 126.8(2) . . ?
Zn N1 Zn 13.07(15) 2 . ?
C109 N2 C109 107.5(3) 2 . ?
C109 N2 Zn 126.2(2) 2 . ?
C109 N2 Zn 125.7(2) . . ?
C109 N2 Zn 125.7(2) 2 2 ?
C109 N2 Zn 126.2(2) . 2 ?
Zn N2 Zn 13.17(16) . 2 ?
C104 N3 C107 106.4(2) . . ?
C104 N3 Zn 126.90(17) . 2 ?
C107 N3 Zn 126.38(17) . 2 ?
C104 N3 Zn 127.22(16) . . ?
C107 N3 Zn 125.67(17) . . ?
Zn N3 Zn 12.80(15) 2 . ?
C101 C101 C102 107.59(15) 2 . ?
C101 C101 H101 126.2 2 . ?
C102 C101 H101 126.2 . . ?
N1 C102 C103 126.8(2) . . ?
N1 C102 C101 109.1(2) . . ?
C103 C102 C101 124.1(2) . . ?
C104 C103 C102 124.3(2) . . ?
C104 C103 C111 119.4(2) . . ?
C102 C103 C111 116.3(2) . . ?
N3 C104 C103 125.3(2) . . ?
N3 C104 C105 109.9(2) . . ?
C103 C104 C105 124.8(2) . . ?
C106 C105 C104 106.6(2) . . ?
C106 C105 H105 126.7 . . ?
C104 C105 H105 126.7 . . ?
C105 C106 C107 107.5(2) . . ?
C105 C106 H106 126.2 . . ?
C107 C106 H106 126.2 . . ?
N3 C107 C108 124.9(2) . . ?
N3 C107 C106 109.7(2) . . ?
C108 C107 C106 125.4(2) . . ?
C107 C108 C109 125.2(2) . . ?
C107 C108 C117 118.4(2) . . ?
C109 C108 C117 116.3(2) . . ?
N2 C109 C108 126.8(2) . . ?
N2 C109 C110 108.7(2) . . ?
C108 C109 C110 124.5(2) . . ?
C110 C110 C109 107.57(15) 2 . ?
C110 C110 H110 126.2 2 . ?
C109 C110 H110 126.2 . . ?
C116 C111 C112 118.2(3) . . ?
C116 C111 C103 120.3(2) . . ?
C112 C111 C103 121.3(3) . . ?
C113 C112 C111 120.7(3) . . ?
C113 C112 H112 119.7 . . ?
C111 C112 H112 119.7 . . ?
C112 C113 C114 119.9(3) . . ?
C112 C113 H113 120.1 . . ?
C114 C113 H113 120.1 . . ?
C115 C114 C113 120.5(3) . . ?
C115 C114 H114 119.8 . . ?
C113 C114 H114 119.8 . . ?
C114 C115 C116 119.5(3) . . ?
C114 C115 H115 120.3 . . ?
C116 C115 H115 120.3 . . ?
C115 C116 C111 121.2(3) . . ?
C115 C116 H116 119.4 . . ?
C111 C116 H116 119.4 . . ?
C118 C117 C122 118.9(3) . . ?
C118 C117 C108 121.5(3) . . ?
C122 C117 C108 119.4(3) . . ?
C119 C118 C117 120.6(4) . . ?
C119 C118 H118 119.7 . . ?
C117 C118 H118 119.7 . . ?
C118 C119 C120 119.5(4) . . ?
C118 C119 H119 120.3 . . ?
C120 C119 H119 120.3 . . ?
C121 C120 C119 120.6(3) . . ?
C121 C120 H120 119.7 . . ?
C119 C120 H120 119.7 . . ?
C120 C121 C122 119.8(4) . . ?
C120 C121 H121 120.1 . . ?
C122 C121 H121 120.1 . . ?
C121 C122 C117 120.6(3) . . ?
C121 C122 H122 119.7 . . ?
C117 C122 H122 119.7 . . ?
C203 N4 C204 109.5(3) . . ?
C203 N4 C205 110.4(3) . . ?
C204 N4 C205 108.9(3) . . ?
C206 N5 C202 109.8(3) . . ?
C206 N5 C201 108.4(3) . . ?
C202 N5 C201 107.0(2) . . ?
C206 N5 C207 107.4(3) . . ?
C202 N5 C207 112.2(3) . . ?
C201 N5 C207 112.1(2) . . ?
C203 C201 N5 113.1(3) . . ?
C203 C201 H20A 109.0 . . ?
N5 C201 H20A 109.0 . . ?
C203 C201 H20B 108.9 . . ?
N5 C201 H20B 109.0 . . ?
H20A C201 H20B 107.8 . . ?
N5 C202 C204 112.3(3) . . ?
N5 C202 H20C 109.1 . . ?
C204 C202 H20C 109.1 . . ?
N5 C202 H20D 109.1 . . ?
C204 C202 H20D 109.1 . . ?
H20C C202 H20D 107.9 . . ?
N4 C203 C201 110.9(3) . . ?
N4 C203 H20E 109.5 . . ?
C201 C203 H20E 109.5 . . ?
N4 C203 H20F 109.5 . . ?
C201 C203 H20F 109.5 . . ?
H20E C203 H20F 108.0 . . ?
N4 C204 C202 112.4(3) . . ?
N4 C204 H20G 109.1 . . ?
C202 C204 H20G 109.1 . . ?
N4 C204 H20H 109.1 . . ?
C202 C204 H20H 109.1 . . ?
H20G C204 H20H 107.9 . . ?
N4 C205 H20I 109.5 . . ?
N4 C205 H20J 109.5 . . ?
H20I C205 H20J 109.5 . . ?
N4 C205 H20K 109.5 . . ?
H20I C205 H20K 109.5 . . ?
H20J C205 H20K 109.5 . . ?
N5 C206 H20L 109.5 . . ?
N5 C206 H20M 109.5 . . ?
H20L C206 H20M 109.5 . . ?
N5 C206 H20N 109.5 . . ?
H20L C206 H20N 109.5 . . ?
H20M C206 H20N 109.5 . . ?
N5 C207 H20O 109.5 . . ?
N5 C207 H20P 109.5 . . ?
H20O C207 H20P 109.5 . . ?
N5 C207 H20Q 109.5 . . ?
H20O C207 H20Q 109.5 . . ?
H20P C207 H20Q 109.5 . . ?
C306 C301 C302 120.7(4) . . ?
C306 C301 C305 120.2(4) . . ?
C302 C301 C305 107.4(4) . . ?
C311 C302 C301 119.2(4) . . ?
C311 C302 C303 119.5(4) . . ?
C301 C302 C303 108.9(4) . . ?
C316 C303 C302 120.5(4) . . ?
C316 C303 C304 119.8(4) . . ?
C302 C303 C304 107.1(4) . . ?
C321 C304 C305 119.9(4) . . ?
C321 C304 C303 119.9(4) . . ?
C305 C304 C303 107.7(4) . . ?
C326 C305 C304 120.4(4) . . ?
C326 C305 C301 119.8(4) . . ?
C304 C305 C301 108.9(4) . . ?
C301 C306 C307 120.3(4) . . ?
C301 C306 C310 120.8(5) . . ?
C307 C306 C310 106.6(4) . . ?
C330 C307 C306 119.6(4) . . ?
C330 C307 C308 120.7(5) . . ?
C306 C307 C308 108.2(5) . . ?
C349 C308 C309 122.0(4) . . ?
C349 C308 C307 118.9(5) . . ?
C309 C308 C307 107.9(4) . . ?
C353 C309 C308 119.0(5) . . ?
C353 C309 C310 120.6(5) . . ?
C308 C309 C310 107.8(4) . . ?
C312 C310 C309 120.7(4) . . ?
C312 C310 C306 118.1(5) . . ?
C309 C310 C306 109.4(5) . . ?
C302 C311 C312 119.9(5) . . ?
C302 C311 C315 119.0(4) . . ?
C312 C311 C315 108.5(4) . . ?
C310 C312 C311 121.3(5) . . ?
C310 C312 C313 118.6(5) . . ?
C311 C312 C313 109.2(5) . . ?
C354 C313 C314 119.3(4) . . ?
C354 C313 C312 120.5(5) . . ?
C314 C313 C312 107.0(4) . . ?
C358 C314 C313 121.7(4) . . ?
C358 C314 C315 117.7(5) . . ?
C313 C314 C315 109.5(4) . . ?
C317 C315 C311 121.1(4) . . ?
C317 C315 C314 120.7(5) . . ?
C311 C315 C314 105.8(4) . . ?
C303 C316 C320 118.8(4) . . ?
C303 C316 C317 119.9(4) . . ?
C320 C316 C317 109.4(4) . . ?
C315 C317 C318 121.9(4) . . ?
C315 C317 C316 120.0(4) . . ?
C318 C317 C316 106.6(4) . . ?
C359 C318 C319 119.0(5) . . ?
C359 C318 C317 118.4(5) . . ?
C319 C318 C317 110.2(4) . . ?
C338 C319 C318 122.7(4) . . ?
C338 C319 C320 118.7(5) . . ?
C318 C319 C320 107.2(4) . . ?
C322 C320 C316 121.4(4) . . ?
C322 C320 C319 120.1(4) . . ?
C316 C320 C319 106.7(4) . . ?
C304 C321 C322 119.3(4) . . ?
C304 C321 C325 120.0(4) . . ?
C322 C321 C325 108.5(4) . . ?
C320 C322 C321 120.8(4) . . ?
C320 C322 C323 120.3(4) . . ?
C321 C322 C323 106.8(4) . . ?
C339 C323 C324 119.7(4) . . ?
C339 C323 C322 119.3(5) . . ?
C324 C323 C322 109.0(4) . . ?
C343 C324 C323 120.8(4) . . ?
C343 C324 C325 119.6(4) . . ?
C323 C324 C325 106.8(4) . . ?
C327 C325 C321 120.4(4) . . ?
C327 C325 C324 119.3(4) . . ?
C321 C325 C324 108.8(4) . . ?
C305 C326 C330 120.0(4) . . ?
C305 C326 C327 120.3(4) . . ?
C330 C326 C327 107.7(4) . . ?
C325 C327 C328 120.4(4) . . ?
C325 C327 C326 118.9(4) . . ?
C328 C327 C326 108.4(4) . . ?
C344 C328 C327 119.5(4) . . ?
C344 C328 C329 119.7(4) . . ?
C327 C328 C329 108.3(4) . . ?
C348 C329 C328 120.6(5) . . ?
C348 C329 C330 120.4(5) . . ?
C328 C329 C330 107.0(4) . . ?
C307 C330 C326 120.2(4) . . ?
C307 C330 C329 119.3(4) . . ?
C326 C330 C329 108.6(4) . . ?
C336 C331 C332 120.0(4) . . ?
C336 C331 C335 119.0(4) . . ?
C332 C331 C335 108.5(4) . . ?
C341 C332 C331 120.9(4) . . ?
C341 C332 C333 118.5(4) . . ?
C331 C332 C333 108.7(4) . . ?
C346 C333 C332 121.3(4) . . ?
C346 C333 C334 119.0(4) . . ?
C332 C333 C334 107.4(4) . . ?
C351 C334 C335 120.1(4) . . ?
C351 C334 C333 120.6(4) . . ?
C335 C334 C333 107.1(4) . . ?
C356 C335 C331 121.7(4) . . ?
C356 C335 C334 118.9(4) . . ?
C331 C335 C334 108.3(4) . . ?
C331 C336 C337 120.6(5) . . ?
C331 C336 C340 119.3(5) . . ?
C337 C336 C340 108.3(4) . . ?
C360 C337 C336 120.8(4) . . ?
C360 C337 C338 119.0(5) . . ?
C336 C337 C338 108.1(5) . . ?
C319 C338 C339 121.9(4) . . ?
C319 C338 C337 118.6(5) . . ?
C339 C338 C337 107.5(4) . . ?
C323 C339 C338 119.7(5) . . ?
C323 C339 C340 119.7(5) . . ?
C338 C339 C340 108.6(4) . . ?
C342 C340 C339 120.9(4) . . ?
C342 C340 C336 119.6(5) . . ?
C339 C340 C336 107.5(5) . . ?
C332 C341 C345 120.3(4) . . ?
C332 C341 C342 118.9(5) . . ?
C345 C341 C342 108.5(4) . . ?
C340 C342 C341 121.4(5) . . ?
C340 C342 C343 119.0(5) . . ?
C341 C342 C343 107.8(5) . . ?
C324 C343 C344 121.0(4) . . ?
C324 C343 C342 119.8(5) . . ?
C344 C343 C342 107.6(4) . . ?
C328 C344 C343 120.2(4) . . ?
C328 C344 C345 120.1(5) . . ?
C343 C344 C345 108.2(4) . . ?
C347 C345 C341 121.6(4) . . ?
C347 C345 C344 118.9(4) . . ?
C341 C345 C344 107.9(4) . . ?
C333 C346 C350 119.9(4) . . ?
C333 C346 C347 120.0(4) . . ?
C350 C346 C347 107.9(4) . . ?
C345 C347 C348 121.1(4) . . ?
C345 C347 C346 118.3(4) . . ?
C348 C347 C346 108.1(4) . . ?
C329 C348 C347 119.7(5) . . ?
C329 C348 C349 119.8(5) . . ?
C347 C348 C349 108.5(4) . . ?
C308 C349 C350 119.6(5) . . ?
C308 C349 C348 120.9(4) . . ?
C350 C349 C348 107.5(4) . . ?
C352 C350 C346 120.7(4) . . ?
C352 C350 C349 119.0(4) . . ?
C346 C350 C349 108.1(4) . . ?
C334 C351 C352 119.2(4) . . ?
C334 C351 C355 120.5(4) . . ?
C352 C351 C355 108.0(4) . . ?
C350 C352 C351 120.6(4) . . ?
C350 C352 C353 121.2(4) . . ?
C351 C352 C353 106.3(4) . . ?
C309 C353 C354 120.0(4) . . ?
C309 C353 C352 119.2(5) . . ?
C354 C353 C352 108.9(4) . . ?
C313 C354 C355 120.6(4) . . ?
C313 C354 C353 119.6(4) . . ?
C355 C354 C353 108.0(4) . . ?
C357 C355 C354 119.7(4) . . ?
C357 C355 C351 118.7(4) . . ?
C354 C355 C351 108.7(4) . . ?
C335 C356 C357 120.8(4) . . ?
C335 C356 C360 117.9(4) . . ?
C357 C356 C360 109.1(4) . . ?
C355 C357 C356 120.8(4) . . ?
C355 C357 C358 120.2(4) . . ?
C356 C357 C358 107.0(4) . . ?
C314 C358 C359 120.9(4) . . ?
C314 C358 C357 118.5(4) . . ?
C359 C358 C357 108.6(4) . . ?
C318 C359 C360 119.9(5) . . ?
C318 C359 C358 120.3(5) . . ?
C360 C359 C358 107.6(4) . . ?
C337 C360 C359 120.9(4) . . ?
C337 C360 C356 120.0(5) . . ?
C359 C360 C356 107.7(4) . . ?
C406 C401 C402 120.7(5) . . ?
C406 C401 C405 120.2(5) . . ?
C402 C401 C405 107.4(4) . . ?
C411 C402 C401 119.2(5) . . ?
C411 C402 C403 119.4(5) . . ?
C401 C402 C403 108.9(4) . . ?
C416 C403 C402 120.6(4) . . ?
C416 C403 C404 119.9(4) . . ?
C402 C403 C404 107.2(4) . . ?
C421 C404 C405 119.9(4) . . ?
C421 C404 C403 119.8(4) . . ?
C405 C404 C403 107.7(4) . . ?
C426 C405 C404 120.4(4) . . ?
C426 C405 C401 119.8(4) . . ?
C404 C405 C401 108.8(4) . . ?
C401 C406 C407 120.3(5) . . ?
C401 C406 C410 120.8(5) . . ?
C407 C406 C410 106.6(4) . . ?
C430 C407 C406 119.7(5) . . ?
C430 C407 C408 120.7(5) . . ?
C406 C407 C408 108.3(5) . . ?
C449 C408 C409 122.1(5) . . ?
C449 C408 C407 118.9(5) . . ?
C409 C408 C407 107.9(5) . . ?
C453 C409 C408 118.9(5) . . ?
C453 C409 C410 120.6(5) . . ?
C408 C409 C410 107.8(4) . . ?
C412 C410 C409 120.7(5) . . ?
C412 C410 C406 118.1(5) . . ?
C409 C410 C406 109.3(5) . . ?
C402 C411 C412 119.9(5) . . ?
C402 C411 C415 118.9(5) . . ?
C412 C411 C415 108.5(4) . . ?
C410 C412 C411 121.4(5) . . ?
C410 C412 C413 118.5(5) . . ?
C411 C412 C413 109.2(5) . . ?
C454 C413 C414 119.4(5) . . ?
C454 C413 C412 120.5(5) . . ?
C414 C413 C412 107.0(5) . . ?
C458 C414 C413 121.6(5) . . ?
C458 C414 C415 117.7(5) . . ?
C413 C414 C415 109.5(5) . . ?
C417 C415 C411 121.2(4) . . ?
C417 C415 C414 120.7(5) . . ?
C411 C415 C414 105.8(4) . . ?
C403 C416 C420 118.8(4) . . ?
C403 C416 C417 119.8(5) . . ?
C420 C416 C417 109.4(4) . . ?
C415 C417 C418 121.9(5) . . ?
C415 C417 C416 120.0(5) . . ?
C418 C417 C416 106.6(5) . . ?
C459 C418 C419 119.0(5) . . ?
C459 C418 C417 118.4(5) . . ?
C419 C418 C417 110.2(4) . . ?
C438 C419 C418 122.5(5) . . ?
C438 C419 C420 118.7(5) . . ?
C418 C419 C420 107.1(5) . . ?
C422 C420 C416 121.3(4) . . ?
C422 C420 C419 120.0(5) . . ?
C416 C420 C419 106.7(4) . . ?
C404 C421 C422 119.2(4) . . ?
C404 C421 C425 120.0(4) . . ?
C422 C421 C425 108.5(4) . . ?
C420 C422 C421 120.9(5) . . ?
C420 C422 C423 120.4(4) . . ?
C421 C422 C423 106.8(4) . . ?
C439 C423 C424 119.7(5) . . ?
C439 C423 C422 119.3(5) . . ?
C424 C423 C422 109.0(4) . . ?
C443 C424 C423 120.9(5) . . ?
C443 C424 C425 119.6(5) . . ?
C423 C424 C425 106.8(4) . . ?
C427 C425 C421 120.4(4) . . ?
C427 C425 C424 119.3(4) . . ?
C421 C425 C424 108.8(4) . . ?
C405 C426 C430 120.0(5) . . ?
C405 C426 C427 120.3(4) . . ?
C430 C426 C427 107.7(4) . . ?
C425 C427 C428 120.4(5) . . ?
C425 C427 C426 118.9(4) . . ?
C428 C427 C426 108.4(4) . . ?
C444 C428 C427 119.6(5) . . ?
C444 C428 C429 119.7(5) . . ?
C427 C428 C429 108.3(4) . . ?
C448 C429 C428 120.5(5) . . ?
C448 C429 C430 120.4(5) . . ?
C428 C429 C430 107.0(4) . . ?
C407 C430 C426 120.1(5) . . ?
C407 C430 C429 119.3(5) . . ?
C426 C430 C429 108.6(5) . . ?
C436 C431 C432 120.0(5) . . ?
C436 C431 C435 118.9(5) . . ?
C432 C431 C435 108.5(4) . . ?
C441 C432 C431 120.9(5) . . ?
C441 C432 C433 118.5(5) . . ?
C431 C432 C433 108.7(4) . . ?
C446 C433 C432 121.2(4) . . ?
C446 C433 C434 119.0(4) . . ?
C432 C433 C434 107.3(4) . . ?
C451 C434 C435 120.1(4) . . ?
C451 C434 C433 120.6(4) . . ?
C435 C434 C433 107.1(4) . . ?
C456 C435 C431 121.7(4) . . ?
C456 C435 C434 119.0(4) . . ?
C431 C435 C434 108.3(4) . . ?
C431 C436 C437 120.7(5) . . ?
C431 C436 C440 119.2(5) . . ?
C437 C436 C440 108.3(5) . . ?
C460 C437 C436 120.8(5) . . ?
C460 C437 C438 118.9(5) . . ?
C436 C437 C438 108.1(5) . . ?
C419 C438 C439 121.9(5) . . ?
C419 C438 C437 118.7(5) . . ?
C439 C438 C437 107.5(5) . . ?
C423 C439 C438 119.7(5) . . ?
C423 C439 C440 119.7(5) . . ?
C438 C439 C440 108.6(5) . . ?
C442 C440 C439 120.9(5) . . ?
C442 C440 C436 119.6(5) . . ?
C439 C440 C436 107.5(5) . . ?
C432 C441 C445 120.3(5) . . ?
C432 C441 C442 118.8(5) . . ?
C445 C441 C442 108.5(4) . . ?
C440 C442 C441 121.4(5) . . ?
C440 C442 C443 119.0(5) . . ?
C441 C442 C443 107.8(5) . . ?
C424 C443 C444 120.9(5) . . ?
C424 C443 C442 119.8(5) . . ?
C444 C443 C442 107.6(5) . . ?
C428 C444 C443 120.2(5) . . ?
C428 C444 C445 120.1(5) . . ?
C443 C444 C445 108.2(5) . . ?
C447 C445 C441 121.6(4) . . ?
C447 C445 C444 118.9(5) . . ?
C441 C445 C444 107.9(5) . . ?
C433 C446 C450 119.9(5) . . ?
C433 C446 C447 120.0(5) . . ?
C450 C446 C447 107.8(4) . . ?
C445 C447 C448 121.1(5) . . ?
C445 C447 C446 118.3(5) . . ?
C448 C447 C446 108.2(5) . . ?
C429 C448 C447 119.7(5) . . ?
C429 C448 C449 119.8(5) . . ?
C447 C448 C449 108.5(4) . . ?
C408 C449 C450 119.6(5) . . ?
C408 C449 C448 120.9(5) . . ?
C450 C449 C448 107.5(5) . . ?
C452 C450 C446 120.7(5) . . ?
C452 C450 C449 119.0(5) . . ?
C446 C450 C449 108.1(5) . . ?
C434 C451 C452 119.2(4) . . ?
C434 C451 C455 120.5(4) . . ?
C452 C451 C455 108.0(4) . . ?
C450 C452 C451 120.6(4) . . ?
C450 C452 C453 121.2(4) . . ?
C451 C452 C453 106.3(4) . . ?
C409 C453 C454 120.0(5) . . ?
C409 C453 C452 119.2(5) . . ?
C454 C453 C452 108.9(4) . . ?
C413 C454 C455 120.6(5) . . ?
C413 C454 C453 119.6(5) . . ?
C455 C454 C453 108.0(4) . . ?
C457 C455 C454 119.6(4) . . ?
C457 C455 C451 118.7(4) . . ?
C454 C455 C451 108.7(4) . . ?
C435 C456 C457 120.8(4) . . ?
C435 C456 C460 118.0(5) . . ?
C457 C456 C460 109.1(4) . . ?
C455 C457 C456 120.8(4) . . ?
C455 C457 C458 120.3(5) . . ?
C456 C457 C458 107.0(4) . . ?
C414 C458 C459 120.9(5) . . ?
C414 C458 C457 118.5(5) . . ?
C459 C458 C457 108.7(5) . . ?
C418 C459 C460 120.0(5) . . ?
C418 C459 C458 120.3(5) . . ?
C460 C459 C458 107.5(4) . . ?
C437 C460 C459 120.8(5) . . ?
C437 C460 C456 120.0(5) . . ?
C459 C460 C456 107.7(5) . . ?
C16S C11S C12S 119.5(4) . . ?
C16S C11S H11S 120.3 . . ?
C12S C11S H11S 120.3 . . ?
C13S C12S C11S 120.6(4) . . ?
C13S C12S H12S 119.7 . . ?
C11S C12S H12S 119.7 . . ?
C12S C13S C14S 120.6(4) . . ?
C12S C13S H13S 119.7 . . ?
C14S C13S H13S 119.7 . . ?
C13S C14S C15S 120.3(4) . . ?
C13S C14S H14S 119.9 . . ?
C15S C14S H14S 119.9 . . ?
C14S C15S C16S 120.3(4) . . ?
C14S C15S H15S 119.9 . . ?
C16S C15S H15S 119.9 . . ?
C11S C16S C15S 118.7(4) . . ?
C11S C16S C17S 120.2(4) . . ?
C15S C16S C17S 121.1(4) . . ?
N1S C17S C16S 179.0(8) . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S Cl1 120.20(7) . . ?
C6S C1S Cl1 119.80(7) . . ?
C3S C2S C1S 120.0 . . ?
C3S C2S Cl2 119.79(8) . . ?
C1S C2S Cl2 120.19(8) . . ?
C2S C3S C4S 120.0 . . ?
C2S C3S H3S 120.0 . . ?
C4S C3S H3S 120.0 . . ?
C5S C4S C3S 120.0 . . ?
C5S C4S H4S 120.0 . . ?
C3S C4S H4S 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C6S C5S H5S 120.0 . . ?
C4S C5S H5S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C5S C6S H6S 120.0 . . ?
C1S C6S H6S 120.0 . . ?
C22S C21S C26S 120.0 . . ?
C22S C21S Cl3 120.67(17) . . ?
C26S C21S Cl3 119.17(17) . . ?
C21S C22S C23S 120.0 . . ?
C21S C22S Cl4 120.86(17) . . ?
C23S C22S Cl4 119.05(17) . . ?
C22S C23S C24S 120.0 . . ?
C22S C23S H23S 120.0 . . ?
C24S C23S H23S 120.0 . . ?
C25S C24S C23S 120.0 . . ?
C25S C24S H24S 120.0 . . ?
C23S C24S H24S 120.0 . . ?
C24S C25S C26S 120.0 . . ?
C24S C25S H25S 120.0 . . ?
C26S C25S H25S 120.0 . . ?
C25S C26S C21S 120.0 . . ?
C25S C26S H26S 120.0 . . ?
C21S C26S H26S 120.0 . . ?
C32S C31S C36S 120.0 . . ?
C32S C31S Cl5 120.78(17) . . ?
C36S C31S Cl5 119.22(17) . . ?
C31S C32S C33S 120.0 . . ?
C31S C32S Cl6 120.88(17) . . ?
C33S C32S Cl6 119.08(17) . . ?
C32S C33S C34S 120.0 . . ?
C32S C33S H33S 120.0 . . ?
C34S C33S H33S 120.0 . . ?
C35S C34S C33S 120.0 . . ?
C35S C34S H34S 120.0 . . ?
C33S C34S H34S 120.0 . . ?
C36S C35S C34S 120.0 . . ?
C36S C35S H35S 120.0 . . ?
C34S C35S H35S 120.0 . . ?
C35S C36S C31S 120.0 . . ?
C35S C36S H36S 120.0 . . ?
C31S C36S H36S 120.0 . . ?
C42S C41S C46S 120.0 . . ?
C42S C41S Cl7 120.3(2) . . ?
C46S C41S Cl7 119.1(2) . . ?
C43S C42S C41S 120.0 . . ?
C43S C42S Cl8 119.2(2) . . ?
C41S C42S Cl8 120.6(2) . . ?
C42S C43S C44S 120.0 . . ?
C42S C43S H43S 120.0 . . ?
C44S C43S H43S 120.0 . . ?
C43S C44S C45S 120.0 . . ?
C43S C44S H44S 120.0 . . ?
C45S C44S H44S 120.0 . . ?
C46S C45S C44S 120.0 . . ?
C46S C45S H45S 120.0 . . ?
C44S C45S H45S 120.0 . . ?
C45S C46S C41S 120.0 . . ?
C45S C46S H46S 120.0 . . ?
C41S C46S H46S 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn Zn 0.463(5) 2 ?
Zn N2 2.021(3) . ?
Zn N1 2.036(3) . ?
Zn N3 2.077(6) 2 ?
Zn N3 2.081(6) . ?
N1 C102 1.377(3) 2 ?
N1 C102 1.377(3) . ?
N1 Zn 2.036(3) 2 ?
N2 C109 1.364(3) 2 ?
N2 C109 1.364(3) . ?
N2 Zn 2.021(3) 2 ?
N3 C104 1.366(3) . ?
N3 C107 1.366(3) . ?
N3 Zn 2.077(6) 2 ?
C101 C101 1.341(5) 2 ?
C101 C102 1.433(4) . ?
C101 H101 0.9400 . ?
C102 C103 1.410(4) . ?
C103 C104 1.405(4) . ?
C103 C111 1.484(4) . ?
C104 C105 1.445(4) . ?
C105 C106 1.343(4) . ?
C105 H105 0.9400 . ?
C106 C107 1.438(4) . ?
C106 H106 0.9400 . ?
C107 C108 1.400(4) . ?
C108 C109 1.406(4) . ?
C108 C117 1.488(4) . ?
C109 C110 1.433(4) . ?
C110 C110 1.335(6) 2 ?
C110 H110 0.9400 . ?
C111 C116 1.388(4) . ?
C111 C112 1.390(4) . ?
C112 C113 1.377(4) . ?
C112 H112 0.9400 . ?
C113 C114 1.380(5) . ?
C113 H113 0.9400 . ?
C114 C115 1.371(5) . ?
C114 H114 0.9400 . ?
C115 C116 1.378(4) . ?
C115 H115 0.9400 . ?
C116 H116 0.9400 . ?
C117 C118 1.385(4) . ?
C117 C122 1.397(4) . ?
C118 C119 1.375(5) . ?
C118 H118 0.9400 . ?
C119 C120 1.395(6) . ?
C119 H119 0.9400 . ?
C120 C121 1.369(6) . ?
C120 H120 0.9400 . ?
C121 C122 1.376(5) . ?
C121 H121 0.9400 . ?
C122 H122 0.9400 . ?
N4 C203 1.446(4) . ?
N4 C204 1.460(4) . ?
N4 C205 1.467(4) . ?
N5 C206 1.488(5) . ?
N5 C202 1.490(4) . ?
N5 C201 1.495(4) . ?
N5 C207 1.501(4) . ?
C201 C203 1.488(5) . ?
C201 H20A 0.9800 . ?
C201 H20B 0.9800 . ?
C202 C204 1.496(5) . ?
C202 H20C 0.9800 . ?
C202 H20D 0.9800 . ?
C203 H20E 0.9800 . ?
C203 H20F 0.9800 . ?
C204 H20G 0.9800 . ?
C204 H20H 0.9800 . ?
C205 H20I 0.9700 . ?
C205 H20J 0.9700 . ?
C205 H20K 0.9700 . ?
C206 H20L 0.9700 . ?
C206 H20M 0.9700 . ?
C206 H20N 0.9700 . ?
C207 H20O 0.9700 . ?
C207 H20P 0.9700 . ?
C207 H20Q 0.9700 . ?
C301 C306 1.383(6) . ?
C301 C302 1.428(6) . ?
C301 C305 1.444(6) . ?
C302 C311 1.403(6) . ?
C302 C303 1.448(6) . ?
C303 C316 1.385(6) . ?
C303 C304 1.452(6) . ?
C304 C321 1.386(6) . ?
C304 C305 1.432(6) . ?
C305 C326 1.383(6) . ?
C306 C307 1.434(7) . ?
C306 C310 1.453(7) . ?
C307 C330 1.392(7) . ?
C307 C308 1.464(6) . ?
C308 C349 1.385(7) . ?
C308 C309 1.426(7) . ?
C309 C353 1.379(6) . ?
C309 C310 1.430(7) . ?
C310 C312 1.387(7) . ?
C311 C312 1.434(7) . ?
C311 C315 1.459(7) . ?
C312 C313 1.455(6) . ?
C313 C354 1.393(6) . ?
C313 C314 1.428(7) . ?
C314 C358 1.384(7) . ?
C314 C315 1.479(6) . ?
C315 C317 1.362(7) . ?
C316 C320 1.430(6) . ?
C316 C317 1.450(6) . ?
C317 C318 1.427(7) . ?
C318 C359 1.409(6) . ?
C318 C319 1.422(7) . ?
C319 C338 1.369(7) . ?
C319 C320 1.475(6) . ?
C320 C322 1.357(6) . ?
C321 C322 1.423(6) . ?
C321 C325 1.438(6) . ?
C322 C323 1.460(6) . ?
C323 C339 1.395(6) . ?
C323 C324 1.430(7) . ?
C324 C343 1.387(7) . ?
C324 C325 1.438(6) . ?
C325 C327 1.398(6) . ?
C326 C330 1.442(6) . ?
C326 C327 1.446(6) . ?
C327 C328 1.439(6) . ?
C328 C344 1.382(7) . ?
C328 C329 1.455(7) . ?
C329 C348 1.384(6) . ?
C329 C330 1.456(7) . ?
C331 C336 1.401(6) . ?
C331 C332 1.433(6) . ?
C331 C335 1.434(6) . ?
C332 C341 1.398(6) . ?
C332 C333 1.450(6) . ?
C333 C346 1.380(6) . ?
C333 C334 1.465(6) . ?
C334 C351 1.368(6) . ?
C334 C335 1.460(6) . ?
C335 C356 1.396(6) . ?
C336 C337 1.411(7) . ?
C336 C340 1.461(7) . ?
C337 C360 1.390(7) . ?
C337 C338 1.483(7) . ?
C338 C339 1.419(7) . ?
C339 C340 1.450(7) . ?
C340 C342 1.379(7) . ?
C341 C345 1.423(7) . ?
C341 C342 1.437(7) . ?
C342 C343 1.465(6) . ?
C343 C344 1.422(7) . ?
C344 C345 1.463(6) . ?
C345 C347 1.397(7) . ?
C346 C350 1.440(6) . ?
C346 C347 1.455(6) . ?
C347 C348 1.428(7) . ?
C348 C349 1.452(7) . ?
C349 C350 1.452(6) . ?
C350 C352 1.358(6) . ?
C351 C352 1.452(6) . ?
C351 C355 1.465(6) . ?
C352 C353 1.481(6) . ?
C353 C354 1.437(7) . ?
C354 C355 1.433(6) . ?
C355 C357 1.392(6) . ?
C356 C357 1.416(6) . ?
C356 C360 1.465(7) . ?
C357 C358 1.461(6) . ?
C358 C359 1.448(7) . ?
C359 C360 1.431(7) . ?
C401 C406 1.383(6) . ?
C401 C402 1.428(7) . ?
C401 C405 1.444(6) . ?
C402 C411 1.403(7) . ?
C402 C403 1.448(6) . ?
C403 C416 1.385(6) . ?
C403 C404 1.451(6) . ?
C404 C421 1.386(6) . ?
C404 C405 1.433(6) . ?
C405 C426 1.383(6) . ?
C406 C407 1.434(7) . ?
C406 C410 1.453(7) . ?
C407 C430 1.391(7) . ?
C407 C408 1.464(7) . ?
C408 C449 1.384(7) . ?
C408 C409 1.427(7) . ?
C409 C453 1.379(7) . ?
C409 C410 1.430(7) . ?
C410 C412 1.387(7) . ?
C411 C412 1.434(7) . ?
C411 C415 1.459(8) . ?
C412 C413 1.455(7) . ?
C413 C454 1.393(7) . ?
C413 C414 1.428(7) . ?
C414 C458 1.384(7) . ?
C414 C415 1.479(7) . ?
C415 C417 1.362(7) . ?
C416 C420 1.430(6) . ?
C416 C417 1.450(6) . ?
C417 C418 1.427(7) . ?
C418 C459 1.409(6) . ?
C418 C419 1.422(7) . ?
C419 C438 1.368(7) . ?
C419 C420 1.475(6) . ?
C420 C422 1.357(6) . ?
C421 C422 1.423(6) . ?
C421 C425 1.437(6) . ?
C422 C423 1.460(7) . ?
C423 C439 1.395(7) . ?
C423 C424 1.430(7) . ?
C424 C443 1.387(7) . ?
C424 C425 1.437(6) . ?
C425 C427 1.397(6) . ?
C426 C430 1.442(6) . ?
C426 C427 1.446(7) . ?
C427 C428 1.439(6) . ?
C428 C444 1.382(7) . ?
C428 C429 1.455(7) . ?
C429 C448 1.384(6) . ?
C429 C430 1.456(7) . ?
C431 C436 1.401(6) . ?
C431 C432 1.433(7) . ?
C431 C435 1.434(6) . ?
C432 C441 1.397(6) . ?
C432 C433 1.450(6) . ?
C433 C446 1.381(6) . ?
C433 C434 1.465(6) . ?
C434 C451 1.368(6) . ?
C434 C435 1.460(6) . ?
C435 C456 1.396(6) . ?
C436 C437 1.412(8) . ?
C436 C440 1.460(7) . ?
C437 C460 1.390(8) . ?
C437 C438 1.483(7) . ?
C438 C439 1.418(7) . ?
C439 C440 1.450(7) . ?
C440 C442 1.379(7) . ?
C441 C445 1.423(7) . ?
C441 C442 1.437(7) . ?
C442 C443 1.465(7) . ?
C443 C444 1.422(7) . ?
C444 C445 1.463(7) . ?
C445 C447 1.397(7) . ?
C446 C450 1.441(7) . ?
C446 C447 1.455(7) . ?
C447 C448 1.428(7) . ?
C448 C449 1.452(7) . ?
C449 C450 1.452(6) . ?
C450 C452 1.358(7) . ?
C451 C452 1.452(6) . ?
C451 C455 1.466(6) . ?
C452 C453 1.481(7) . ?
C453 C454 1.437(7) . ?
C454 C455 1.433(6) . ?
C455 C457 1.391(6) . ?
C456 C457 1.416(7) . ?
C456 C460 1.465(7) . ?
C457 C458 1.461(6) . ?
C458 C459 1.448(7) . ?
C459 C460 1.431(7) . ?
C11S C16S 1.371(5) . ?
C11S C12S 1.373(6) . ?
C11S H11S 0.9400 . ?
C12S C13S 1.336(6) . ?
C12S H12S 0.9400 . ?
C13S C14S 1.346(6) . ?
C13S H13S 0.9400 . ?
C14S C15S 1.356(6) . ?
C14S H14S 0.9400 . ?
C15S C16S 1.378(6) . ?
C15S H15S 0.9400 . ?
C16S C17S 1.432(6) . ?
C17S N1S 1.128(6) . ?
Cl1 C1S 1.723(5) . ?
Cl2 C2S 1.725(5) . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C2S C3S 1.3900 . ?
C3S C4S 1.3900 . ?
C3S H3S 0.9400 . ?
C4S C5S 1.3900 . ?
C4S H4S 0.9400 . ?
C5S C6S 1.3900 . ?
C5S H5S 0.9400 . ?
C6S H6S 0.9400 . ?
Cl3 C21S 1.723(5) . ?
Cl4 C22S 1.726(5) . ?
C21S C22S 1.3900 . ?
C21S C26S 1.3900 . ?
C22S C23S 1.3900 . ?
C23S C24S 1.3900 . ?
C23S H23S 0.9400 . ?
C24S C25S 1.3900 . ?
C24S H24S 0.9400 . ?
C25S C26S 1.3900 . ?
C25S H25S 0.9400 . ?
C26S H26S 0.9400 . ?
Cl5 C31S 1.723(5) . ?
Cl6 C32S 1.725(5) . ?
C31S C32S 1.3900 . ?
C31S C36S 1.3900 . ?
C32S C33S 1.3900 . ?
C33S C34S 1.3900 . ?
C33S H33S 0.9400 . ?
C34S C35S 1.3900 . ?
C34S H34S 0.9400 . ?
C35S C36S 1.3900 . ?
C35S H35S 0.9400 . ?
C36S H36S 0.9400 . ?
Cl7 C41S 1.726(5) . ?
Cl8 C42S 1.725(5) . ?
C41S C42S 1.3900 . ?
C41S C46S 1.3900 . ?
C42S C43S 1.3900 . ?
C43S C44S 1.3900 . ?
C43S H43S 0.9400 . ?
C44S C45S 1.3900 . ?
C44S H44S 0.9400 . ?
C45S C46S 1.3900 . ?
C45S H45S 0.9400 . ?
C46S H46S 0.9400 . ?
