#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:09:14 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179233 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/53/4315316.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_4315316
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 12:28:05 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                 110.475(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.658(3)
_cell_length_b                   15.0186(10)
_cell_length_c                   30.522(9)
_cell_measurement_reflns_used    17624
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.1584
_cell_measurement_theta_min      2.8318
_cell_volume                     12307(4)
_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      100(2)
_diffrn_detector_area_resol_mean 10.4752
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            56133
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    0.363
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.87
_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    1.553
_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         0.747
_refine_diff_density_min         -0.987
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1536
_refine_ls_number_reflns         15190
_refine_ls_number_restraints     1739
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0705
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1244P)²+19.9883P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1916
_refine_ls_wR_factor_ref         0.2128
_reflns_number_gt                10442
_reflns_number_total             15190
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic100061e_si_004.cif
_cod_data_source_block           ZnTPP_C60_TMP_100K
_cod_database_code               4315316
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 -0.00852(5) 0.11115(4) 0.24595(9) 0.0275(3) Uani 0.50 1 d PU . .
N1 N 0.0000 -0.0237(2) 0.2500 0.0268(6) Uani 1 2 d SU . .
N2 N 0.0000 0.2449(2) 0.2500 0.0285(6) Uani 1 2 d SU . .
N3 N 0.01922(8) 0.10984(14) 0.19088(7) 0.0254(4) Uani 1 1 d U . .
C101 C 0.00872(9) -0.16969(17) 0.23225(9) 0.0245(5) Uani 1 1 d U . .
H101 H 0.0165 -0.2207 0.2178 0.029 Uiso 1 1 calc R . .
C102 C 0.01343(9) -0.07864(17) 0.22017(9) 0.0245(5) Uani 1 1 d U . .
C103 C 0.02897(9) -0.05171(17) 0.18318(9) 0.0251(5) Uani 1 1 d U . .
C104 C 0.03082(9) 0.03651(17) 0.16950(9) 0.0249(5) Uani 1 1 d U . .
C105 C 0.04370(10) 0.06504(17) 0.12985(9) 0.0268(5) Uani 1 1 d U . .
H105 H 0.0526 0.0276 0.1089 0.032 Uiso 1 1 calc R . .
C106 C 0.04062(10) 0.15468(18) 0.12816(9) 0.0271(5) Uani 1 1 d U . .
H106 H 0.0469 0.1923 0.1058 0.032 Uiso 1 1 calc R . .
C107 C 0.02591(9) 0.18273(17) 0.16691(9) 0.0257(5) Uani 1 1 d U . .
C108 C 0.02027(9) 0.27120(17) 0.17853(9) 0.0264(5) Uani 1 1 d U . .
C109 C 0.00859(9) 0.29904(17) 0.21745(9) 0.0264(5) Uani 1 1 d U . .
C110 C 0.00527(9) 0.39042(17) 0.23008(10) 0.0269(5) Uani 1 1 d U . .
H110 H 0.0097 0.4414 0.2135 0.032 Uiso 1 1 calc R . .
C111 C 0.04538(10) -0.12388(17) 0.15859(9) 0.0257(5) Uani 1 1 d U . .
C112 C 0.01292(10) -0.19090(19) 0.13438(9) 0.0309(5) Uani 1 1 d U . .
H112 H -0.0214 -0.1875 0.1307 0.037 Uiso 1 1 calc R . .
C113 C 0.03019(12) -0.2625(2) 0.11565(10) 0.0365(6) Uani 1 1 d U . .
H113 H 0.0079 -0.3088 0.1002 0.044 Uiso 1 1 calc R . .
C114 C 0.07967(12) -0.26672(19) 0.11934(10) 0.0361(6) Uani 1 1 d U . .
H114 H 0.0913 -0.3154 0.1061 0.043 Uiso 1 1 calc R . .
C115 C 0.11215(11) -0.19941(18) 0.14246(10) 0.0317(5) Uani 1 1 d U . .
H115 H 0.1460 -0.2014 0.1447 0.038 Uiso 1 1 calc R . .
C116 C 0.09520(10) -0.12989(17) 0.16208(9) 0.0275(5) Uani 1 1 d U . .
H116 H 0.1179 -0.0848 0.1784 0.033 Uiso 1 1 calc R . .
C117 C 0.03042(11) 0.34276(18) 0.14929(10) 0.0316(5) Uani 1 1 d U . .
C118 C -0.00831(14) 0.3953(2) 0.12017(12) 0.0435(7) Uani 1 1 d U . .
H118 H -0.0417 0.3830 0.1174 0.052 Uiso 1 1 calc R . .
C119 C 0.00201(18) 0.4655(2) 0.09514(15) 0.0603(9) Uani 1 1 d U . .
H119 H -0.0244 0.5014 0.0755 0.072 Uiso 1 1 calc R . .
C120 C 0.05058(19) 0.4830(2) 0.09887(15) 0.0626(9) Uani 1 1 d U . .
H120 H 0.0577 0.5312 0.0820 0.075 Uiso 1 1 calc R . .
C121 C 0.08926(17) 0.4299(3) 0.12742(14) 0.0582(8) Uani 1 1 d U . .
H121 H 0.1226 0.4414 0.1296 0.070 Uiso 1 1 calc R . .
C122 C 0.07913(13) 0.3606(2) 0.15249(12) 0.0445(7) Uani 1 1 d U . .
H122 H 0.1056 0.3248 0.1720 0.053 Uiso 1 1 calc R . .
N4 N -0.10482(9) 0.12024(17) 0.20158(8) 0.0345(5) Uani 1 1 d U . .
N5 N -0.12272(8) 0.07357(16) 0.10387(8) 0.0303(5) Uani 1 1 d U . .
C201 C -0.10205(11) 0.01082(19) 0.14375(10) 0.0361(6) Uani 1 1 d U . .
H20A H -0.0652 0.0143 0.1554 0.043 Uiso 1 1 calc R . .
H20B H -0.1117 -0.0507 0.1327 0.043 Uiso 1 1 calc R . .
C202 C -0.10851(11) 0.16634(19) 0.12319(10) 0.0355(6) Uani 1 1 d U . .
H20C H -0.0719 0.1734 0.1328 0.043 Uiso 1 1 calc R . .
H20D H -0.1243 0.2104 0.0983 0.043 Uiso 1 1 calc R . .
C203 C -0.12025(11) 0.0310(2) 0.18315(10) 0.0372(6) Uani 1 1 d U . .
H20E H -0.1570 0.0268 0.1719 0.045 Uiso 1 1 calc R . .
H20F H -0.1066 -0.0134 0.2084 0.045 Uiso 1 1 calc R . .
C204 C -0.12413(11) 0.1850(2) 0.16409(11) 0.0384(6) Uani 1 1 d U . .
H20G H -0.1123 0.2451 0.1764 0.046 Uiso 1 1 calc R . .
H20H H -0.1610 0.1851 0.1535 0.046 Uiso 1 1 calc R . .
C205 C -0.12610(13) 0.1382(3) 0.23809(12) 0.0573(10) Uani 1 1 d U . .
H20I H -0.1132 0.0947 0.2634 0.086 Uiso 1 1 calc R . .
H20J H -0.1625 0.1334 0.2247 0.086 Uiso 1 1 calc R . .
H20K H -0.1168 0.1983 0.2505 0.086 Uiso 1 1 calc R . .
C206 C -0.09930(13) 0.0576(3) 0.06777(12) 0.0522(9) Uani 1 1 d U . .
H20L H -0.1132 0.0994 0.0418 0.078 Uiso 1 1 calc R . .
H20M H -0.1062 -0.0035 0.0561 0.078 Uiso 1 1 calc R . .
H20N H -0.0632 0.0665 0.0818 0.078 Uiso 1 1 calc R . .
C207 C -0.17802(10) 0.0627(2) 0.08057(10) 0.0324(6) Uani 1 1 d U . .
H20O H -0.1903 0.1049 0.0546 0.049 Uiso 1 1 calc R . .
H20P H -0.1944 0.0744 0.1033 0.049 Uiso 1 1 calc R . .
H20Q H -0.1854 0.0018 0.0687 0.049 Uiso 1 1 calc R . .
C301 C 0.25707(10) 0.22774(19) 0.02523(9) 0.0287(5) Uani 0.9177(16) 1 d PDU . 1
C302 C 0.21102(10) 0.1858(2) 0.03236(10) 0.0297(5) Uani 0.9177(16) 1 d PDU . 1
C303 C 0.21234(11) 0.0912(2) 0.02821(10) 0.0291(5) Uani 0.9177(16) 1 d PDU . 1
C304 C 0.26073(11) 0.0658(2) 0.02723(10) 0.0282(5) Uani 0.9177(16) 1 d PDU . 1
C305 C 0.28986(11) 0.1448(2) 0.03062(10) 0.0280(5) Uani 0.9177(16) 1 d PDU . 1
C306 C 0.28158(11) 0.29152(19) 0.06487(10) 0.0290(5) Uani 0.9177(16) 1 d PDU .
1
C307 C 0.33326(11) 0.28547(19) 0.09224(10) 0.0280(5) Uani 0.9177(16) 1 d PDU .
1
C308 C 0.34089(11) 0.32275(19) 0.13852(10) 0.0296(5) Uani 0.9177(16) 1 d PDU .
1
C309 C 0.29333(11) 0.34814(19) 0.13937(11) 0.0293(5) Uani 0.9177(16) 1 d PDU .
1
C310 C 0.25667(12) 0.32598(19) 0.09406(11) 0.0301(6) Uani 0.9177(16) 1 d PDU .
1
C311 C 0.18782(11) 0.2223(2) 0.06071(11) 0.0307(5) Uani 0.9177(16) 1 d PDU . 1
C312 C 0.20940(11) 0.2965(2) 0.09161(11) 0.0315(5) Uani 0.9177(16) 1 d PDU . 1
C313 C 0.19925(11) 0.2839(2) 0.13384(11) 0.0322(6) Uani 0.9177(16) 1 d PDU . 1
C314 C 0.16966(11) 0.2034(2) 0.12875(11) 0.0323(6) Uani 0.9177(16) 1 d PDU . 1
C315 C 0.16269(11) 0.1654(2) 0.08402(11) 0.0313(5) Uani 0.9177(16) 1 d PDU . 1
C316 C 0.18726(11) 0.0358(2) 0.04946(10) 0.0303(5) Uani 0.9177(16) 1 d PDU . 1
C317 C 0.16216(11) 0.0731(2) 0.07846(11) 0.0315(5) Uani 0.9177(16) 1 d PDU . 1
C318 C 0.16946(11) 0.0162(2) 0.11804(11) 0.0325(5) Uani 0.9177(16) 1 d PDU . 1
C319 C 0.19973(11) -0.0582(2) 0.11398(11) 0.0321(5) Uani 0.9177(16) 1 d PDU . 1
C320 C 0.21080(11) -0.0470(2) 0.07143(10) 0.0308(5) Uani 0.9177(16) 1 d PDU . 1
C321 C 0.28237(12) -0.0139(2) 0.04739(10) 0.0299(5) Uani 0.9177(16) 1 d PDU . 1
C322 C 0.25709(12) -0.07043(19) 0.07025(10) 0.0301(5) Uani 0.9177(16) 1 d PDU .
1
C323 C 0.29429(12) -0.10789(19) 0.11183(11) 0.0301(5) Uani 0.9177(16) 1 d PDU .
1
C324 C 0.34283(12) -0.0745(2) 0.11429(11) 0.0304(6) Uani 0.9177(16) 1 d PDU . 1
C325 C 0.33499(11) -0.0163(2) 0.07438(10) 0.0298(5) Uani 0.9177(16) 1 d PDU . 1
C326 C 0.33993(11) 0.1426(2) 0.05703(10) 0.0277(5) Uani 0.9177(16) 1 d PDU . 1
C327 C 0.36315(11) 0.0608(2) 0.07919(10) 0.0294(5) Uani 0.9177(16) 1 d PDU . 1
C328 C 0.40007(11) 0.0830(2) 0.12435(11) 0.0300(5) Uani 0.9177(16) 1 d PDU . 1
C329 C 0.39970(11) 0.1785(2) 0.12925(11) 0.0302(5) Uani 0.9177(16) 1 d PDU . 1
C330 C 0.36399(11) 0.2163(2) 0.08816(10) 0.0286(5) Uani 0.9177(16) 1 d PDU . 1
C331 C 0.31713(12) 0.0118(2) 0.25606(9) 0.0310(5) Uani 0.9177(16) 1 d PDU . 1
C332 C 0.36539(11) 0.0456(2) 0.25874(10) 0.0310(5) Uani 0.9177(16) 1 d PDU . 1
C333 C 0.36527(11) 0.1413(2) 0.26462(10) 0.0311(5) Uani 0.9177(16) 1 d PDU . 1
C334 C 0.31641(12) 0.1666(2) 0.26550(10) 0.0319(5) Uani 0.9177(16) 1 d PDU . 1
C335 C 0.28714(12) 0.0872(2) 0.26024(10) 0.0332(6) Uani 0.9177(16) 1 d PDU . 1
C336 C 0.29499(12) -0.0586(2) 0.22650(10) 0.0315(5) Uani 0.9177(16) 1 d PDU . 1
C337 C 0.24231(12) -0.0560(2) 0.19939(10) 0.0315(5) Uani 0.9177(16) 1 d PDU . 1
C338 C 0.23513(12) -0.0937(2) 0.15378(11) 0.0316(5) Uani 0.9177(16) 1 d PDU . 1
C339 C 0.28358(12) -0.11910(18) 0.15244(11) 0.0303(5) Uani 0.9177(16) 1 d PDU .
1
C340 C 0.32060(12) -0.09685(19) 0.19777(11) 0.0311(5) Uani 0.9177(16) 1 d PDU .
1
C341 C 0.38942(11) 0.0093(2) 0.23102(11) 0.0296(5) Uani 0.9177(16) 1 d PDU . 1
C342 C 0.36682(11) -0.0647(2) 0.20001(11) 0.0306(6) Uani 0.9177(16) 1 d PDU . 1
C343 C 0.37801(11) -0.0523(2) 0.15765(11) 0.0299(6) Uani 0.9177(16) 1 d PDU . 1
C344 C 0.40742(10) 0.0276(2) 0.16256(11) 0.0293(5) Uani 0.9177(16) 1 d PDU . 1
C345 C 0.41505(11) 0.0651(2) 0.20805(10) 0.0289(5) Uani 0.9177(16) 1 d PDU . 1
C346 C 0.38908(11) 0.1951(2) 0.24246(10) 0.0302(5) Uani 0.9177(16) 1 d PDU . 1
C347 C 0.41463(10) 0.1563(2) 0.21338(10) 0.0297(5) Uani 0.9177(16) 1 d PDU . 1
C348 C 0.40755(10) 0.2140(2) 0.17408(10) 0.0300(5) Uani 0.9177(16) 1 d PDU . 1
C349 C 0.37716(11) 0.2878(2) 0.17806(11) 0.0298(5) Uani 0.9177(16) 1 d PDU . 1
C350 C 0.36598(11) 0.2769(2) 0.22081(11) 0.0316(5) Uani 0.9177(16) 1 d PDU . 1
C351 C 0.29445(12) 0.2451(2) 0.24461(11) 0.0332(6) Uani 0.9177(16) 1 d PDU . 1
C352 C 0.32009(12) 0.3013(2) 0.22176(10) 0.0322(5) Uani 0.9177(16) 1 d PDU . 1
C353 C 0.28232(12) 0.33840(19) 0.18008(11) 0.0317(6) Uani 0.9177(16) 1 d PDU .
1
C354 C 0.23431(12) 0.3060(2) 0.17794(11) 0.0336(6) Uani 0.9177(16) 1 d PDU . 1
C355 C 0.24128(12) 0.2477(2) 0.21709(11) 0.0330(6) Uani 0.9177(16) 1 d PDU . 1
C356 C 0.23646(12) 0.0888(2) 0.23436(11) 0.0329(6) Uani 0.9177(16) 1 d PDU . 1
C357 C 0.21312(12) 0.1710(2) 0.21253(11) 0.0341(6) Uani 0.9177(16) 1 d PDU . 1
C358 C 0.17647(11) 0.1482(2) 0.16740(11) 0.0326(6) Uani 0.9177(16) 1 d PDU . 1
C359 C 0.17691(11) 0.0532(2) 0.16190(11) 0.0321(5) Uani 0.9177(16) 1 d PDU . 1
C360 C 0.21351(12) 0.0157(2) 0.20321(11) 0.0324(5) Uani 0.9177(16) 1 d PDU . 1
C401 C 0.2577(3) 0.2267(5) 0.0250(2) 0.025(2) Uani 0.0823(16) 1 d PDU . 2
C402 C 0.2239(3) 0.2534(5) 0.0527(3) 0.021(3) Uani 0.0823(16) 1 d PDU . 2
C403 C 0.1901(3) 0.1829(6) 0.0515(3) 0.023(3) Uani 0.0823(16) 1 d PDU . 2
C404 C 0.2050(3) 0.1045(6) 0.0320(3) 0.028(2) Uani 0.0823(16) 1 d PDU . 2
C405 C 0.2483(3) 0.1260(6) 0.0208(2) 0.024(3) Uani 0.0823(16) 1 d PDU . 2
C406 C 0.3114(3) 0.2441(5) 0.0548(3) 0.016(3) Uani 0.0823(16) 1 d PDU . 2
C407 C 0.3486(3) 0.1766(5) 0.0635(3) 0.016(3) Uani 0.0823(16) 1 d PDU . 2
C408 C 0.3879(3) 0.1958(5) 0.1082(3) 0.017(3) Uani 0.0823(16) 1 d PDU . 2
C409 C 0.3733(3) 0.2731(5) 0.1271(3) 0.020(3) Uani 0.0823(16) 1 d PDU . 2
C410 C 0.3251(3) 0.3009(5) 0.0945(3) 0.023(3) Uani 0.0823(16) 1 d PDU . 2
C411 C 0.2388(3) 0.3097(5) 0.0907(3) 0.026(4) Uani 0.0823(16) 1 d PDU . 2
C412 C 0.2903(3) 0.3378(4) 0.1120(3) 0.017(3) Uani 0.0823(16) 1 d PDU . 2
C413 C 0.3016(3) 0.3426(5) 0.1614(3) 0.021(3) Uani 0.0823(16) 1 d PDU . 2
C414 C 0.2568(3) 0.3205(5) 0.1710(3) 0.026(4) Uani 0.0823(16) 1 d PDU . 2
C415 C 0.2182(3) 0.3001(5) 0.1277(3) 0.025(4) Uani 0.0823(16) 1 d PDU . 2
C416 C 0.1690(2) 0.1743(6) 0.0862(3) 0.029(2) Uani 0.0823(16) 1 d PDU . 2
C417 C 0.1836(3) 0.2335(6) 0.1256(3) 0.025(4) Uani 0.0823(16) 1 d PDU . 2
C418 C 0.1871(3) 0.1844(6) 0.1670(3) 0.027(4) Uani 0.0823(16) 1 d PDU . 2
C419 C 0.1747(3) 0.0926(6) 0.1534(3) 0.033(4) Uani 0.0823(16) 1 d PDU . 2
C420 C 0.1631(3) 0.0858(6) 0.1033(3) 0.032(3) Uani 0.0823(16) 1 d PDU . 2
C421 C 0.1983(3) 0.0204(5) 0.0478(3) 0.029(2) Uani 0.0823(16) 1 d PDU . 2
C422 C 0.1776(3) 0.0114(6) 0.0844(3) 0.033(3) Uani 0.0823(16) 1 d PDU . 2
C423 C 0.2037(3) -0.0606(5) 0.1152(3) 0.034(3) Uani 0.0823(16) 1 d PDU . 2
C424 C 0.2406(3) -0.0962(5) 0.0971(3) 0.033(4) Uani 0.0823(16) 1 d PDU . 2
C425 C 0.2370(3) -0.0456(5) 0.0555(3) 0.031(4) Uani 0.0823(16) 1 d PDU . 2
C426 C 0.2855(3) 0.0633(6) 0.0289(2) 0.028(4) Uani 0.0823(16) 1 d PDU . 2
C427 C 0.2799(3) -0.0241(5) 0.0464(3) 0.030(3) Uani 0.0823(16) 1 d PDU . 2
C428 C 0.3282(3) -0.0522(5) 0.0787(3) 0.026(4) Uani 0.0823(16) 1 d PDU . 2
C429 C 0.3632(3) 0.0179(6) 0.0804(3) 0.023(4) Uani 0.0823(16) 1 d PDU . 2
C430 C 0.3381(3) 0.0881(6) 0.0495(3) 0.020(3) Uani 0.0823(16) 1 d PDU . 2
C431 C 0.3272(3) 0.0029(5) 0.2547(2) 0.030(3) Uani 0.0823(16) 1 d PDU . 2
C432 C 0.3642(3) -0.0321(5) 0.2369(3) 0.026(3) Uani 0.0823(16) 1 d PDU . 2
C433 C 0.3999(3) 0.0379(6) 0.2395(3) 0.022(3) Uani 0.0823(16) 1 d PDU . 2
C434 C 0.3846(3) 0.1167(6) 0.2590(2) 0.027(3) Uani 0.0823(16) 1 d PDU . 2
C435 C 0.3402(3) 0.0950(6) 0.2683(2) 0.026(3) Uani 0.0823(16) 1 d PDU . 2
C436 C 0.2774(3) -0.0218(6) 0.2349(3) 0.030(4) Uani 0.0823(16) 1 d PDU . 2
C437 C 0.2387(3) 0.0443(6) 0.2271(3) 0.030(4) Uani 0.0823(16) 1 d PDU . 2
C438 C 0.1997(3) 0.0243(6) 0.1829(3) 0.031(4) Uani 0.0823(16) 1 d PDU . 2
C439 C 0.2145(3) -0.0542(5) 0.1631(3) 0.033(4) Uani 0.0823(16) 1 d PDU . 2
C440 C 0.2629(3) -0.0823(5) 0.1956(3) 0.032(4) Uani 0.0823(16) 1 d PDU . 2
C441 C 0.3500(3) -0.0892(5) 0.1992(3) 0.028(4) Uani 0.0823(16) 1 d PDU . 2
C442 C 0.2981(3) -0.1160(5) 0.1782(3) 0.026(4) Uani 0.0823(16) 1 d PDU . 2
C443 C 0.2871(3) -0.1223(5) 0.1282(3) 0.030(4) Uani 0.0823(16) 1 d PDU . 2
C444 C 0.3316(3) -0.1004(5) 0.1185(3) 0.028(4) Uani 0.0823(16) 1 d PDU . 2
C445 C 0.3707(3) -0.0810(5) 0.1624(3) 0.022(4) Uani 0.0823(16) 1 d PDU . 2
C446 C 0.4193(3) 0.0468(5) 0.2043(3) 0.026(3) Uani 0.0823(16) 1 d PDU . 2
C447 C 0.4044(3) -0.0140(5) 0.1647(3) 0.026(4) Uani 0.0823(16) 1 d PDU . 2
C448 C 0.4014(3) 0.0354(5) 0.1235(3) 0.027(4) Uani 0.0823(16) 1 d PDU . 2
C449 C 0.4135(3) 0.1268(5) 0.1370(3) 0.021(4) Uani 0.0823(16) 1 d PDU . 2
C450 C 0.4252(2) 0.1341(6) 0.1874(3) 0.022(3) Uani 0.0823(16) 1 d PDU . 2
C451 C 0.3903(3) 0.2002(5) 0.2426(2) 0.025(2) Uani 0.0823(16) 1 d PDU . 2
C452 C 0.4112(3) 0.2087(6) 0.2058(3) 0.026(4) Uani 0.0823(16) 1 d PDU . 2
C453 C 0.3846(3) 0.2810(5) 0.1752(3) 0.023(3) Uani 0.0823(16) 1 d PDU . 2
C454 C 0.3484(3) 0.3167(5) 0.1934(3) 0.024(3) Uani 0.0823(16) 1 d PDU . 2
C455 C 0.3512(3) 0.2670(5) 0.2345(3) 0.026(4) Uani 0.0823(16) 1 d PDU . 2
C456 C 0.3027(3) 0.1581(6) 0.2610(2) 0.030(3) Uani 0.0823(16) 1 d PDU . 2
C457 C 0.3086(3) 0.2459(6) 0.2439(3) 0.028(3) Uani 0.0823(16) 1 d PDU . 2
C458 C 0.2603(3) 0.2733(5) 0.2115(3) 0.026(4) Uani 0.0823(16) 1 d PDU . 2
C459 C 0.2251(3) 0.2034(6) 0.2092(3) 0.026(4) Uani 0.0823(16) 1 d PDU . 2
C460 C 0.2509(3) 0.1323(6) 0.2399(3) 0.026(3) Uani 0.0823(16) 1 d PDU . 2
C11S C -0.32252(14) 0.0668(2) 0.04439(12) 0.0439(7) Uani 1 1 d U . .
H11S H -0.3382 0.0405 0.0145 0.053 Uiso 1 1 calc R . .
C12S C -0.31643(15) 0.0194(2) 0.08419(13) 0.0506(8) Uani 1 1 d U . .
H12S H -0.3280 -0.0403 0.0819 0.061 Uiso 1 1 calc R . .
C13S C -0.29371(13) 0.0571(2) 0.12750(12) 0.0476(7) Uani 1 1 d U . .
H13S H -0.2892 0.0230 0.1549 0.057 Uiso 1 1 calc R . .
C14S C -0.27734(12) 0.1446(3) 0.13152(11) 0.0448(7) Uani 1 1 d U . .
H14S H -0.2621 0.1708 0.1615 0.054 Uiso 1 1 calc R . .
C15S C -0.28331(11) 0.1927(2) 0.09195(11) 0.0382(6) Uani 1 1 d U . .
H15S H -0.2724 0.2528 0.0942 0.046 Uiso 1 1 calc R . .
C16S C -0.30552(10) 0.15329(19) 0.04819(10) 0.0334(5) Uani 1 1 d U . .
C17S C -0.31002(12) 0.2034(2) 0.00665(11) 0.0411(7) Uani 1 1 d U . .
N1S N -0.31364(12) 0.2431(2) -0.02651(11) 0.0569(8) Uani 1 1 d U . .
Cl1 Cl -0.07121(4) 0.26869(7) 0.01337(4) 0.0647(3) Uani 1 1 d U . .
Cl2 Cl -0.06307(4) 0.08005(6) -0.02865(3) 0.0521(2) Uani 1 1 d U . .
C1S C -0.01793(13) 0.2374(2) 0.00274(12) 0.0457(7) Uani 1 1 d U . .
C2S C -0.01398(13) 0.1555(2) -0.01469(11) 0.0440(6) Uani 1 1 d U . .
C3S C 0.02869(13) 0.1320(3) -0.02332(12) 0.0477(7) Uani 1 1 d U . .
H3S H 0.0313 0.0747 -0.0355 0.057 Uiso 1 1 calc R . .
C4S C 0.06716(13) 0.1917(3) -0.01423(12) 0.0518(8) Uani 1 1 d U . .
H4S H 0.0964 0.1755 -0.0202 0.062 Uiso 1 1 calc R . .
C5S C 0.06379(13) 0.2743(3) 0.00336(13) 0.0545(8) Uani 1 1 d U . .
H5S H 0.0906 0.3152 0.0095 0.065 Uiso 1 1 calc R . .
C6S C 0.02105(13) 0.2984(3) 0.01229(13) 0.0515(7) Uani 1 1 d U . .
H6S H 0.0185 0.3554 0.0247 0.062 Uiso 1 1 calc R . .
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(4) 2 . ?
Zn Zn N1 83.47(4) 2 . ?
N2 Zn N1 166.88(7) . . ?
Zn Zn N3 88.6(7) 2 2 ?
N2 Zn N3 90.38(10) . 2 ?
N1 Zn N3 89.29(10) . 2 ?
Zn Zn N3 78.6(7) 2 . ?
N2 Zn N3 89.24(10) . . ?
N1 Zn N3 88.18(10) . . ?
N3 Zn N3 167.18(7) 2 . ?
C102 N1 C102 106.5(3) . 2 ?
C102 N1 Zn 125.40(17) . 2 ?
C102 N1 Zn 127.56(17) 2 2 ?
C102 N1 Zn 127.56(17) . . ?
C102 N1 Zn 125.40(17) 2 . ?
Zn N1 Zn 13.06(7) 2 . ?
C109 N2 C109 107.2(3) . 2 ?
C109 N2 Zn 125.80(17) . 2 ?
C109 N2 Zn 126.40(17) 2 2 ?
C109 N2 Zn 126.40(17) . . ?
C109 N2 Zn 125.80(17) 2 . ?
Zn N2 Zn 13.17(7) 2 . ?
C107 N3 C104 106.5(2) . . ?
C107 N3 Zn 126.10(17) . 2 ?
C104 N3 Zn 126.25(17) . 2 ?
C107 N3 Zn 125.82(17) . . ?
C104 N3 Zn 127.51(17) . . ?
Zn N3 Zn 12.78(7) 2 . ?
C101 C101 C102 107.60(14) 2 . ?
C101 C101 H101 126.2 2 . ?
C102 C101 H101 126.2 . . ?
N1 C102 C103 126.6(2) . . ?
N1 C102 C101 109.1(2) . . ?
C103 C102 C101 124.3(2) . . ?
C104 C103 C102 124.6(2) . . ?
C104 C103 C111 119.3(2) . . ?
C102 C103 C111 116.1(2) . . ?
N3 C104 C103 125.2(2) . . ?
N3 C104 C105 109.5(2) . . ?
C103 C104 C105 125.3(2) . . ?
C106 C105 C104 107.2(2) . . ?
C106 C105 H105 126.4 . . ?
C104 C105 H105 126.4 . . ?
C105 C106 C107 107.0(2) . . ?
C105 C106 H106 126.5 . . ?
C107 C106 H106 126.5 . . ?
N3 C107 C108 125.1(2) . . ?
N3 C107 C106 109.8(2) . . ?
C108 C107 C106 125.1(2) . . ?
C107 C108 C109 125.4(2) . . ?
C107 C108 C117 118.0(2) . . ?
C109 C108 C117 116.5(2) . . ?
N2 C109 C108 126.3(2) . . ?
N2 C109 C110 109.0(2) . . ?
C108 C109 C110 124.6(2) . . ?
C110 C110 C109 107.33(15) 2 . ?
C110 C110 H110 126.3 2 . ?
C109 C110 H110 126.3 . . ?
C112 C111 C116 117.9(2) . . ?
C112 C111 C103 121.6(2) . . ?
C116 C111 C103 120.3(2) . . ?
C113 C112 C111 120.6(3) . . ?
C113 C112 H112 119.7 . . ?
C111 C112 H112 119.7 . . ?
C114 C113 C112 120.3(3) . . ?
C114 C113 H113 119.8 . . ?
C112 C113 H113 119.8 . . ?
C113 C114 C115 119.6(3) . . ?
C113 C114 H114 120.2 . . ?
C115 C114 H114 120.2 . . ?
C116 C115 C114 119.9(3) . . ?
C116 C115 H115 120.0 . . ?
C114 C115 H115 120.0 . . ?
C115 C116 C111 121.6(3) . . ?
C115 C116 H116 119.2 . . ?
C111 C116 H116 119.2 . . ?
C122 C117 C118 119.4(3) . . ?
C122 C117 C108 119.9(3) . . ?
C118 C117 C108 120.7(3) . . ?
C119 C118 C117 120.1(3) . . ?
C119 C118 H118 119.9 . . ?
C117 C118 H118 119.9 . . ?
C120 C119 C118 120.0(4) . . ?
C120 C119 H119 120.0 . . ?
C118 C119 H119 120.0 . . ?
C119 C120 C121 120.0(3) . . ?
C119 C120 H120 120.0 . . ?
C121 C120 H120 120.0 . . ?
C122 C121 C120 120.1(4) . . ?
C122 C121 H121 119.9 . . ?
C120 C121 H121 119.9 . . ?
C121 C122 C117 120.4(4) . . ?
C121 C122 H122 119.8 . . ?
C117 C122 H122 119.8 . . ?
C204 N4 C203 109.3(2) . . ?
C204 N4 C205 109.2(3) . . ?
C203 N4 C205 108.0(3) . . ?
C201 N5 C206 110.4(2) . . ?
C201 N5 C207 111.8(2) . . ?
C206 N5 C207 107.7(2) . . ?
C201 N5 C202 106.8(2) . . ?
C206 N5 C202 107.8(2) . . ?
C207 N5 C202 112.4(2) . . ?
N5 C201 C203 112.1(2) . . ?
N5 C201 H20A 109.2 . . ?
C203 C201 H20A 109.2 . . ?
N5 C201 H20B 109.2 . . ?
C203 C201 H20B 109.2 . . ?
H20A C201 H20B 107.9 . . ?
C204 C202 N5 112.4(2) . . ?
C204 C202 H20C 109.1 . . ?
N5 C202 H20C 109.1 . . ?
C204 C202 H20D 109.1 . . ?
N5 C202 H20D 109.1 . . ?
H20C C202 H20D 107.9 . . ?
N4 C203 C201 110.5(2) . . ?
N4 C203 H20E 109.5 . . ?
C201 C203 H20E 109.5 . . ?
N4 C203 H20F 109.5 . . ?
C201 C203 H20F 109.5 . . ?
H20E C203 H20F 108.1 . . ?
N4 C204 C202 112.9(2) . . ?
N4 C204 H20G 109.0 . . ?
C202 C204 H20G 109.0 . . ?
N4 C204 H20H 109.0 . . ?
C202 C204 H20H 109.0 . . ?
H20G C204 H20H 107.8 . . ?
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 C305 109.5(2) . . ?
C306 C301 C302 109.1(2) . . ?
C305 C301 C302 100.1(2) . . ?
C306 C301 C301 113.4(3) . 7 ?
C305 C301 C301 112.5(3) . 7 ?
C302 C301 C301 111.5(3) . 7 ?
C311 C302 C303 119.1(3) . . ?
C311 C302 C301 123.4(3) . . ?
C303 C302 C301 110.0(3) . . ?
C316 C303 C302 121.1(3) . . ?
C316 C303 C304 120.3(3) . . ?
C302 C303 C304 108.6(3) . . ?
C321 C304 C305 121.5(3) . . ?
C321 C304 C303 120.0(3) . . ?
C305 C304 C303 108.6(3) . . ?
C326 C305 C304 118.8(3) . . ?
C326 C305 C301 123.8(3) . . ?
C304 C305 C301 110.2(2) . . ?
C310 C306 C307 107.6(3) . . ?
C310 C306 C301 122.6(3) . . ?
C307 C306 C301 121.7(3) . . ?
C330 C307 C306 123.6(3) . . ?
C330 C307 C308 119.0(3) . . ?
C306 C307 C308 108.3(3) . . ?
C349 C308 C309 121.0(3) . . ?
C349 C308 C307 120.5(3) . . ?
C309 C308 C307 107.4(3) . . ?
C353 C309 C308 120.3(3) . . ?
C353 C309 C310 120.7(3) . . ?
C308 C309 C310 107.4(3) . . ?
C312 C310 C306 122.7(3) . . ?
C312 C310 C309 119.1(3) . . ?
C306 C310 C309 109.0(3) . . ?
C302 C311 C312 121.7(3) . . ?
C302 C311 C315 120.2(3) . . ?
C312 C311 C315 107.8(3) . . ?
C310 C312 C313 119.4(3) . . ?
C310 C312 C311 117.5(3) . . ?
C313 C312 C311 108.0(3) . . ?
C354 C313 C312 121.9(3) . . ?
C354 C313 C314 119.5(3) . . ?
C312 C313 C314 108.0(3) . . ?
C358 C314 C315 120.1(3) . . ?
C358 C314 C313 119.9(3) . . ?
C315 C314 C313 108.4(3) . . ?
C317 C315 C314 120.4(3) . . ?
C317 C315 C311 120.7(3) . . ?
C314 C315 C311 107.7(3) . . ?
C303 C316 C317 120.2(3) . . ?
C303 C316 C320 119.3(3) . . ?
C317 C316 C320 107.5(3) . . ?
C315 C317 C318 119.8(3) . . ?
C315 C317 C316 118.5(3) . . ?
C318 C317 C316 109.2(3) . . ?
C359 C318 C317 120.0(3) . . ?
C359 C318 C319 119.6(3) . . ?
C317 C318 C319 107.7(3) . . ?
C338 C319 C318 119.9(3) . . ?
C338 C319 C320 120.4(3) . . ?
C318 C319 C320 108.2(3) . . ?
C322 C320 C319 120.3(3) . . ?
C322 C320 C316 119.8(3) . . ?
C319 C320 C316 107.5(3) . . ?
C304 C321 C325 119.3(3) . . ?
C304 C321 C322 119.9(3) . . ?
C325 C321 C322 108.1(3) . . ?
C320 C322 C321 120.7(3) . . ?
C320 C322 C323 119.5(3) . . ?
C321 C322 C323 108.1(3) . . ?
C339 C323 C322 120.2(3) . . ?
C339 C323 C324 120.1(3) . . ?
C322 C323 C324 107.9(3) . . ?
C343 C324 C325 120.1(3) . . ?
C343 C324 C323 119.4(3) . . ?
C325 C324 C323 107.4(3) . . ?
C327 C325 C321 119.4(3) . . ?
C327 C325 C324 119.9(3) . . ?
C321 C325 C324 108.6(3) . . ?
C305 C326 C327 120.6(3) . . ?
C305 C326 C330 121.2(3) . . ?
C327 C326 C330 107.6(3) . . ?
C325 C327 C326 120.2(3) . . ?
C325 C327 C328 119.6(3) . . ?
C326 C327 C328 108.2(3) . . ?
C344 C328 C329 120.9(3) . . ?
C344 C328 C327 120.4(3) . . ?
C329 C328 C327 107.3(3) . . ?
C348 C329 C330 121.5(3) . . ?
C348 C329 C328 118.2(3) . . ?
C330 C329 C328 109.4(3) . . ?
C307 C330 C329 119.8(3) . . ?
C307 C330 C326 116.9(3) . . ?
C329 C330 C326 107.4(3) . . ?
C336 C331 C332 120.9(3) . . ?
C336 C331 C335 119.9(3) . . ?
C332 C331 C335 107.7(3) . . ?
C341 C332 C331 120.0(3) . . ?
C341 C332 C333 119.5(3) . . ?
C331 C332 C333 108.1(3) . . ?
C346 C333 C332 119.8(3) . . ?
C346 C333 C334 120.0(3) . . ?
C332 C333 C334 107.7(3) . . ?
C351 C334 C335 120.2(3) . . ?
C351 C334 C333 119.8(3) . . ?
C335 C334 C333 108.0(3) . . ?
C356 C335 C334 120.2(3) . . ?
C356 C335 C331 119.8(3) . . ?
C334 C335 C331 108.5(3) . . ?
C331 C336 C340 118.9(3) . . ?
C331 C336 C337 120.0(3) . . ?
C340 C336 C337 108.3(3) . . ?
C360 C337 C336 120.4(3) . . ?
C360 C337 C338 119.7(3) . . ?
C336 C337 C338 108.0(3) . . ?
C319 C338 C337 120.4(3) . . ?
C319 C338 C339 119.3(3) . . ?
C337 C338 C339 108.3(3) . . ?
C323 C339 C338 120.3(3) . . ?
C323 C339 C340 120.3(3) . . ?
C338 C339 C340 107.3(3) . . ?
C342 C340 C336 120.7(3) . . ?
C342 C340 C339 119.4(3) . . ?
C336 C340 C339 108.2(3) . . ?
C332 C341 C345 121.0(3) . . ?
C332 C341 C342 119.8(3) . . ?
C345 C341 C342 108.2(3) . . ?
C340 C342 C343 120.4(3) . . ?
C340 C342 C341 119.8(3) . . ?
C343 C342 C341 107.2(3) . . ?
C324 C343 C344 119.9(3) . . ?
C324 C343 C342 120.3(3) . . ?
C344 C343 C342 108.5(3) . . ?
C328 C344 C345 120.1(3) . . ?
C328 C344 C343 120.0(3) . . ?
C345 C344 C343 108.1(3) . . ?
C347 C345 C344 119.8(3) . . ?
C347 C345 C341 119.4(3) . . ?
C344 C345 C341 107.9(3) . . ?
C333 C346 C350 119.8(3) . . ?
C333 C346 C347 120.4(3) . . ?
C350 C346 C347 108.1(3) . . ?
C345 C347 C348 120.4(3) . . ?
C345 C347 C346 119.7(3) . . ?
C348 C347 C346 108.3(3) . . ?
C329 C348 C347 120.7(3) . . ?
C329 C348 C349 118.5(3) . . ?
C347 C348 C349 107.9(3) . . ?
C308 C349 C348 120.5(3) . . ?
C308 C349 C350 119.2(3) . . ?
C348 C349 C350 108.5(3) . . ?
C352 C350 C346 120.4(3) . . ?
C352 C350 C349 120.0(3) . . ?
C346 C350 C349 107.2(3) . . ?
C334 C351 C352 119.6(3) . . ?
C334 C351 C355 120.2(3) . . ?
C352 C351 C355 108.1(3) . . ?
C350 C352 C351 120.3(3) . . ?
C350 C352 C353 120.4(3) . . ?
C351 C352 C353 107.2(3) . . ?
C309 C353 C354 120.4(3) . . ?
C309 C353 C352 119.1(3) . . ?
C354 C353 C352 108.4(3) . . ?
C313 C354 C355 119.7(3) . . ?
C313 C354 C353 118.3(3) . . ?
C355 C354 C353 108.4(3) . . ?
C357 C355 C354 121.1(3) . . ?
C357 C355 C351 119.3(3) . . ?
C354 C355 C351 107.9(3) . . ?
C335 C356 C357 119.9(3) . . ?
C335 C356 C360 120.2(3) . . ?
C357 C356 C360 108.2(3) . . ?
C355 C357 C356 120.2(3) . . ?
C355 C357 C358 119.6(3) . . ?
C356 C357 C358 107.5(3) . . ?
C314 C358 C359 119.6(3) . . ?
C314 C358 C357 120.2(3) . . ?
C359 C358 C357 108.1(3) . . ?
C318 C359 C358 120.1(3) . . ?
C318 C359 C360 120.3(3) . . ?
C358 C359 C360 108.5(3) . . ?
C337 C360 C359 120.1(3) . . ?
C337 C360 C356 119.8(3) . . ?
C359 C360 C356 107.6(3) . . ?
C406 C401 C405 109.5(3) . . ?
C406 C401 C402 109.1(3) . . ?
C405 C401 C402 100.1(3) . . ?
C406 C401 C401 112.7(7) . 7 ?
C405 C401 C401 111.8(7) . 7 ?
C402 C401 C401 113.1(7) . 7 ?
C411 C402 C403 119.1(3) . . ?
C411 C402 C401 123.4(3) . . ?
C403 C402 C401 110.1(3) . . ?
C416 C403 C402 121.2(3) . . ?
C416 C403 C404 120.3(3) . . ?
C402 C403 C404 108.6(3) . . ?
C421 C404 C405 121.5(3) . . ?
C421 C404 C403 120.0(3) . . ?
C405 C404 C403 108.6(3) . . ?
C426 C405 C404 118.9(3) . . ?
C426 C405 C401 123.8(3) . . ?
C404 C405 C401 110.2(3) . . ?
C410 C406 C407 107.6(3) . . ?
C410 C406 C401 122.6(3) . . ?
C407 C406 C401 121.7(3) . . ?
C430 C407 C406 123.6(3) . . ?
C430 C407 C408 119.0(3) . . ?
C406 C407 C408 108.3(3) . . ?
C449 C408 C409 120.9(3) . . ?
C449 C408 C407 120.5(3) . . ?
C409 C408 C407 107.4(3) . . ?
C453 C409 C408 120.4(3) . . ?
C453 C409 C410 120.8(3) . . ?
C408 C409 C410 107.4(3) . . ?
C412 C410 C406 122.7(3) . . ?
C412 C410 C409 119.1(3) . . ?
C406 C410 C409 109.0(3) . . ?
C402 C411 C412 121.6(3) . . ?
C402 C411 C415 120.2(3) . . ?
C412 C411 C415 107.8(3) . . ?
C410 C412 C413 119.4(3) . . ?
C410 C412 C411 117.5(3) . . ?
C413 C412 C411 108.0(3) . . ?
C454 C413 C412 121.9(3) . . ?
C454 C413 C414 119.5(3) . . ?
C412 C413 C414 108.0(3) . . ?
C458 C414 C415 120.1(3) . . ?
C458 C414 C413 119.9(3) . . ?
C415 C414 C413 108.4(3) . . ?
C417 C415 C414 120.3(3) . . ?
C417 C415 C411 120.8(3) . . ?
C414 C415 C411 107.7(3) . . ?
C403 C416 C417 120.2(3) . . ?
C403 C416 C420 119.3(3) . . ?
C417 C416 C420 107.5(3) . . ?
C415 C417 C418 119.8(3) . . ?
C415 C417 C416 118.4(3) . . ?
C418 C417 C416 109.2(3) . . ?
C459 C418 C417 120.0(3) . . ?
C459 C418 C419 119.6(3) . . ?
C417 C418 C419 107.7(3) . . ?
C438 C419 C418 119.9(3) . . ?
C438 C419 C420 120.4(3) . . ?
C418 C419 C420 108.1(3) . . ?
C422 C420 C419 120.3(3) . . ?
C422 C420 C416 119.8(3) . . ?
C419 C420 C416 107.5(3) . . ?
C404 C421 C425 119.3(3) . . ?
C404 C421 C422 119.9(3) . . ?
C425 C421 C422 108.1(3) . . ?
C420 C422 C421 120.7(3) . . ?
C420 C422 C423 119.5(3) . . ?
C421 C422 C423 108.1(3) . . ?
C439 C423 C422 120.2(3) . . ?
C439 C423 C424 120.1(3) . . ?
C422 C423 C424 107.9(3) . . ?
C443 C424 C425 120.1(3) . . ?
C443 C424 C423 119.4(3) . . ?
C425 C424 C423 107.4(3) . . ?
C427 C425 C421 119.4(3) . . ?
C427 C425 C424 120.0(3) . . ?
C421 C425 C424 108.6(3) . . ?
C405 C426 C427 120.6(3) . . ?
C405 C426 C430 121.2(3) . . ?
C427 C426 C430 107.6(3) . . ?
C425 C427 C426 120.2(3) . . ?
C425 C427 C428 119.6(3) . . ?
C426 C427 C428 108.2(3) . . ?
C444 C428 C429 121.0(3) . . ?
C444 C428 C427 120.4(3) . . ?
C429 C428 C427 107.3(3) . . ?
C448 C429 C430 121.6(3) . . ?
C448 C429 C428 118.1(3) . . ?
C430 C429 C428 109.4(3) . . ?
C407 C430 C429 119.8(3) . . ?
C407 C430 C426 116.9(3) . . ?
C429 C430 C426 107.4(3) . . ?
C436 C431 C432 120.9(3) . . ?
C436 C431 C435 120.0(3) . . ?
C432 C431 C435 107.7(3) . . ?
C441 C432 C431 119.9(3) . . ?
C441 C432 C433 119.5(3) . . ?
C431 C432 C433 108.1(3) . . ?
C446 C433 C432 119.9(3) . . ?
C446 C433 C434 120.0(4) . . ?
C432 C433 C434 107.7(3) . . ?
C451 C434 C435 120.3(4) . . ?
C451 C434 C433 119.8(3) . . ?
C435 C434 C433 108.0(3) . . ?
C456 C435 C434 120.1(3) . . ?
C456 C435 C431 119.7(3) . . ?
C434 C435 C431 108.5(3) . . ?
C431 C436 C440 118.9(3) . . ?
C431 C436 C437 120.0(3) . . ?
C440 C436 C437 108.3(3) . . ?
C460 C437 C436 120.3(3) . . ?
C460 C437 C438 119.7(3) . . ?
C436 C437 C438 108.0(3) . . ?
C419 C438 C437 120.4(4) . . ?
C419 C438 C439 119.3(3) . . ?
C437 C438 C439 108.3(3) . . ?
C423 C439 C438 120.3(3) . . ?
C423 C439 C440 120.3(3) . . ?
C438 C439 C440 107.3(3) . . ?
C442 C440 C436 120.6(3) . . ?
C442 C440 C439 119.4(3) . . ?
C436 C440 C439 108.2(3) . . ?
C432 C441 C445 121.0(3) . . ?
C432 C441 C442 119.9(3) . . ?
C445 C441 C442 108.2(3) . . ?
C440 C442 C443 120.4(3) . . ?
C440 C442 C441 119.8(3) . . ?
C443 C442 C441 107.2(3) . . ?
C424 C443 C444 119.9(3) . . ?
C424 C443 C442 120.3(3) . . ?
C444 C443 C442 108.5(3) . . ?
C428 C444 C445 120.1(3) . . ?
C428 C444 C443 120.1(3) . . ?
C445 C444 C443 108.1(3) . . ?
C447 C445 C444 119.8(3) . . ?
C447 C445 C441 119.5(3) . . ?
C444 C445 C441 107.9(3) . . ?
C433 C446 C450 119.9(4) . . ?
C433 C446 C447 120.4(3) . . ?
C450 C446 C447 108.0(3) . . ?
C445 C447 C448 120.4(3) . . ?
C445 C447 C446 119.8(3) . . ?
C448 C447 C446 108.3(3) . . ?
C429 C448 C447 120.6(3) . . ?
C429 C448 C449 118.5(3) . . ?
C447 C448 C449 107.9(3) . . ?
C408 C449 C448 120.5(3) . . ?
C408 C449 C450 119.2(3) . . ?
C448 C449 C450 108.5(3) . . ?
C452 C450 C446 120.4(3) . . ?
C452 C450 C449 120.0(3) . . ?
C446 C450 C449 107.3(3) . . ?
C434 C451 C452 119.6(4) . . ?
C434 C451 C455 120.2(4) . . ?
C452 C451 C455 108.1(3) . . ?
C450 C452 C451 120.3(3) . . ?
C450 C452 C453 120.3(3) . . ?
C451 C452 C453 107.2(3) . . ?
C409 C453 C454 120.4(3) . . ?
C409 C453 C452 119.1(3) . . ?
C454 C453 C452 108.4(3) . . ?
C413 C454 C455 119.7(3) . . ?
C413 C454 C453 118.3(3) . . ?
C455 C454 C453 108.4(3) . . ?
C457 C455 C454 121.1(3) . . ?
C457 C455 C451 119.3(3) . . ?
C454 C455 C451 107.9(3) . . ?
C435 C456 C457 119.9(4) . . ?
C435 C456 C460 120.2(4) . . ?
C457 C456 C460 108.2(3) . . ?
C455 C457 C456 120.2(4) . . ?
C455 C457 C458 119.6(3) . . ?
C456 C457 C458 107.5(3) . . ?
C414 C458 C459 119.6(3) . . ?
C414 C458 C457 120.2(3) . . ?
C459 C458 C457 108.2(3) . . ?
C418 C459 C458 120.1(3) . . ?
C418 C459 C460 120.3(4) . . ?
C458 C459 C460 108.5(3) . . ?
C437 C460 C459 120.1(3) . . ?
C437 C460 C456 119.8(3) . . ?
C459 C460 C456 107.6(3) . . ?
C12S C11S C16S 119.0(3) . . ?
C12S C11S H11S 120.5 . . ?
C16S C11S H11S 120.5 . . ?
C11S C12S C13S 120.7(3) . . ?
C11S C12S H12S 119.6 . . ?
C13S C12S H12S 119.6 . . ?
C12S C13S C14S 120.5(3) . . ?
C12S C13S H13S 119.8 . . ?
C14S C13S H13S 119.8 . . ?
C15S C14S C13S 119.3(3) . . ?
C15S C14S H14S 120.3 . . ?
C13S C14S H14S 120.3 . . ?
C14S C15S C16S 119.8(3) . . ?
C14S C15S H15S 120.1 . . ?
C16S C15S H15S 120.1 . . ?
C11S C16S C15S 120.7(3) . . ?
C11S C16S C17S 119.8(3) . . ?
C15S C16S C17S 119.5(3) . . ?
N1S C17S C16S 179.9(5) . . ?
C2S C1S C6S 120.3(3) . . ?
C2S C1S Cl1 121.2(3) . . ?
C6S C1S Cl1 118.5(3) . . ?
C1S C2S C3S 120.3(3) . . ?
C1S C2S Cl2 120.9(3) . . ?
C3S C2S Cl2 118.7(3) . . ?
C4S C3S C2S 119.7(4) . . ?
C4S C3S H3S 120.1 . . ?
C2S C3S H3S 120.1 . . ?
C5S C4S C3S 120.6(4) . . ?
C5S C4S H4S 119.7 . . ?
C3S C4S H4S 119.7 . . ?
C4S C5S C6S 120.0(4) . . ?
C4S C5S H5S 120.0 . . ?
C6S C5S H5S 120.0 . . ?
C5S C6S C1S 119.0(4) . . ?
C5S C6S H6S 120.5 . . ?
C1S C6S H6S 120.5 . . ?
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 0.464(2) 2 ?
Zn N2 2.022(3) . ?
Zn N1 2.038(3) . ?
Zn N3 2.056(4) 2 ?
Zn N3 2.096(4) . ?
N1 C102 1.380(3) . ?
N1 C102 1.380(3) 2 ?
N1 Zn 2.038(3) 2 ?
N2 C109 1.371(3) . ?
N2 C109 1.371(3) 2 ?
N2 Zn 2.022(3) 2 ?
N3 C107 1.367(3) . ?
N3 C104 1.379(3) . ?
N3 Zn 2.056(4) 2 ?
C101 C101 1.343(5) 2 ?
C101 C102 1.435(4) . ?
C101 H101 0.9500 . ?
C102 C103 1.410(4) . ?
C103 C104 1.396(4) . ?
C103 C111 1.485(4) . ?
C104 C105 1.448(4) . ?
C105 C106 1.349(4) . ?
C105 H105 0.9500 . ?
C106 C107 1.450(4) . ?
C106 H106 0.9500 . ?
C107 C108 1.399(4) . ?
C108 C109 1.406(4) . ?
C108 C117 1.489(4) . ?
C109 C110 1.438(4) . ?
C110 C110 1.352(5) 2 ?
C110 H110 0.9500 . ?
C111 C112 1.394(4) . ?
C111 C116 1.397(4) . ?
C112 C113 1.387(4) . ?
C112 H112 0.9500 . ?
C113 C114 1.384(4) . ?
C113 H113 0.9500 . ?
C114 C115 1.388(4) . ?
C114 H114 0.9500 . ?
C115 C116 1.374(4) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C117 C122 1.391(4) . ?
C117 C118 1.398(4) . ?
C118 C119 1.394(5) . ?
C118 H118 0.9500 . ?
C119 C120 1.382(6) . ?
C119 H119 0.9500 . ?
C120 C121 1.396(6) . ?
C120 H120 0.9500 . ?
C121 C122 1.382(5) . ?
C121 H121 0.9500 . ?
C122 H122 0.9500 . ?
N4 C204 1.456(4) . ?
N4 C203 1.461(4) . ?
N4 C205 1.470(4) . ?
N5 C201 1.489(4) . ?
N5 C206 1.496(4) . ?
N5 C207 1.502(3) . ?
N5 C202 1.512(4) . ?
C201 C203 1.500(4) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C202 C204 1.493(4) . ?
C202 H20C 0.9900 . ?
C202 H20D 0.9900 . ?
C203 H20E 0.9900 . ?
C203 H20F 0.9900 . ?
C204 H20G 0.9900 . ?
C204 H20H 0.9900 . ?
C205 H20I 0.9800 . ?
C205 H20J 0.9800 . ?
C205 H20K 0.9800 . ?
C206 H20L 0.9800 . ?
C206 H20M 0.9800 . ?
C206 H20N 0.9800 . ?
C207 H20O 0.9800 . ?
C207 H20P 0.9800 . ?
C207 H20Q 0.9800 . ?
C301 C306 1.510(4) . ?
C301 C305 1.534(4) . ?
C301 C302 1.545(4) . ?
C301 C301 1.596(5) 7 ?
C302 C311 1.377(5) . ?
C302 C303 1.428(4) . ?
C303 C316 1.399(4) . ?
C303 C304 1.448(4) . ?
C304 C321 1.390(4) . ?
C304 C305 1.434(4) . ?
C305 C326 1.379(4) . ?
C306 C310 1.420(4) . ?
C306 C307 1.426(4) . ?
C307 C330 1.396(4) . ?
C307 C308 1.463(4) . ?
C308 C349 1.391(4) . ?
C308 C309 1.424(4) . ?
C309 C353 1.393(4) . ?
C309 C310 1.453(4) . ?
C310 C312 1.402(4) . ?
C311 C312 1.451(4) . ?
C311 C315 1.455(4) . ?
C312 C313 1.430(4) . ?
C313 C354 1.409(5) . ?
C313 C314 1.454(4) . ?
C314 C358 1.398(4) . ?
C314 C315 1.428(5) . ?
C315 C317 1.395(5) . ?
C316 C317 1.436(5) . ?
C316 C320 1.460(4) . ?
C317 C318 1.434(4) . ?
C318 C359 1.395(5) . ?
C318 C319 1.447(5) . ?
C319 C338 1.388(4) . ?
C319 C320 1.451(4) . ?
C320 C322 1.385(4) . ?
C321 C325 1.444(4) . ?
C321 C322 1.444(4) . ?
C322 C323 1.455(4) . ?
C323 C339 1.388(5) . ?
C323 C324 1.456(4) . ?
C324 C343 1.395(4) . ?
C324 C325 1.451(4) . ?
C325 C327 1.390(4) . ?
C326 C327 1.446(4) . ?
C326 C330 1.465(4) . ?
C327 C328 1.453(4) . ?
C328 C344 1.388(4) . ?
C328 C329 1.443(4) . ?
C329 C348 1.411(4) . ?
C329 C330 1.430(4) . ?
C331 C336 1.390(4) . ?
C331 C332 1.449(4) . ?
C331 C335 1.454(4) . ?
C332 C341 1.377(4) . ?
C332 C333 1.449(4) . ?
C333 C346 1.377(4) . ?
C333 C334 1.460(4) . ?
C334 C351 1.383(5) . ?
C334 C335 1.435(4) . ?
C335 C356 1.390(4) . ?
C336 C340 1.445(5) . ?
C336 C337 1.446(4) . ?
C337 C360 1.387(5) . ?
C337 C338 1.449(4) . ?
C338 C339 1.454(4) . ?
C339 C340 1.458(4) . ?
C340 C342 1.389(4) . ?
C341 C345 1.447(4) . ?
C341 C342 1.456(4) . ?
C342 C343 1.449(4) . ?
C343 C344 1.444(4) . ?
C344 C345 1.443(4) . ?
C345 C347 1.380(4) . ?
C346 C350 1.442(4) . ?
C346 C347 1.455(4) . ?
C347 C348 1.436(4) . ?
C348 C349 1.441(4) . ?
C349 C350 1.458(4) . ?
C350 C352 1.375(5) . ?
C351 C352 1.448(4) . ?
C351 C355 1.461(5) . ?
C352 C353 1.462(4) . ?
C353 C354 1.439(4) . ?
C354 C355 1.438(5) . ?
C355 C357 1.385(5) . ?
C356 C357 1.449(5) . ?
C356 C360 1.450(5) . ?
C357 C358 1.451(5) . ?
C358 C359 1.438(5) . ?
C359 C360 1.442(5) . ?
C401 C406 1.510(4) . ?
C401 C405 1.534(4) . ?
C401 C402 1.545(4) . ?
C401 C401 1.595(11) 7 ?
C402 C411 1.377(5) . ?
C402 C403 1.428(5) . ?
C403 C416 1.399(4) . ?
C403 C404 1.448(5) . ?
C404 C421 1.390(5) . ?
C404 C405 1.434(4) . ?
C405 C426 1.379(4) . ?
C406 C410 1.420(5) . ?
C406 C407 1.426(4) . ?
C407 C430 1.396(5) . ?
C407 C408 1.463(5) . ?
C408 C449 1.391(4) . ?
C408 C409 1.424(5) . ?
C409 C453 1.393(5) . ?
C409 C410 1.453(5) . ?
C410 C412 1.402(5) . ?
C411 C412 1.451(5) . ?
C411 C415 1.454(5) . ?
C412 C413 1.430(5) . ?
C413 C454 1.409(5) . ?
C413 C414 1.454(5) . ?
C414 C458 1.398(5) . ?
C414 C415 1.428(5) . ?
C415 C417 1.395(5) . ?
C416 C417 1.436(5) . ?
C416 C420 1.460(5) . ?
C417 C418 1.434(5) . ?
C418 C459 1.395(5) . ?
C418 C419 1.447(5) . ?
C419 C438 1.388(5) . ?
C419 C420 1.451(5) . ?
C420 C422 1.385(5) . ?
C421 C425 1.444(5) . ?
C421 C422 1.444(5) . ?
C422 C423 1.455(5) . ?
C423 C439 1.388(5) . ?
C423 C424 1.456(5) . ?
C424 C443 1.395(5) . ?
C424 C425 1.451(5) . ?
C425 C427 1.390(5) . ?
C426 C427 1.446(5) . ?
C426 C430 1.465(4) . ?
C427 C428 1.453(5) . ?
C428 C444 1.388(5) . ?
C428 C429 1.442(5) . ?
C429 C448 1.411(5) . ?
C429 C430 1.430(5) . ?
C431 C436 1.390(5) . ?
C431 C432 1.449(5) . ?
C431 C435 1.454(5) . ?
C432 C441 1.377(5) . ?
C432 C433 1.449(5) . ?
C433 C446 1.377(5) . ?
C433 C434 1.460(5) . ?
C434 C451 1.383(5) . ?
C434 C435 1.435(5) . ?
C435 C456 1.390(5) . ?
C436 C440 1.445(5) . ?
C436 C437 1.446(5) . ?
C437 C460 1.387(5) . ?
C437 C438 1.449(5) . ?
C438 C439 1.454(5) . ?
C439 C440 1.458(5) . ?
C440 C442 1.389(5) . ?
C441 C445 1.447(5) . ?
C441 C442 1.456(5) . ?
C442 C443 1.449(5) . ?
C443 C444 1.444(5) . ?
C444 C445 1.443(5) . ?
C445 C447 1.380(5) . ?
C446 C450 1.442(5) . ?
C446 C447 1.455(5) . ?
C447 C448 1.436(5) . ?
C448 C449 1.441(5) . ?
C449 C450 1.458(5) . ?
C450 C452 1.375(5) . ?
C451 C452 1.448(5) . ?
C451 C455 1.461(5) . ?
C452 C453 1.462(5) . ?
C453 C454 1.439(5) . ?
C454 C455 1.437(5) . ?
C455 C457 1.385(5) . ?
C456 C457 1.449(5) . ?
C456 C460 1.450(5) . ?
C457 C458 1.451(5) . ?
C458 C459 1.438(5) . ?
C459 C460 1.442(5) . ?
C11S C12S 1.366(5) . ?
C11S C16S 1.378(4) . ?
C11S H11S 0.9500 . ?
C12S C13S 1.375(5) . ?
C12S H12S 0.9500 . ?
C13S C14S 1.386(5) . ?
C13S H13S 0.9500 . ?
C14S C15S 1.366(5) . ?
C14S H14S 0.9500 . ?
C15S C16S 1.394(4) . ?
C15S H15S 0.9500 . ?
C16S C17S 1.441(4) . ?
C17S N1S 1.148(4) . ?
Cl1 C1S 1.733(3) . ?
Cl2 C2S 1.739(4) . ?
C1S C2S 1.361(5) . ?
C1S C6S 1.394(5) . ?
C2S C3S 1.383(5) . ?
C3S C4S 1.372(5) . ?
C3S H3S 0.9500 . ?
C4S C5S 1.369(6) . ?
C4S H4S 0.9500 . ?
C5S C6S 1.392(5) . ?
C5S H5S 0.9500 . ?
C6S H6S 0.9500 . ?
