#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/53/4315313.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_4315313
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 Mn1, (C7 H17 N2)2, (C6 H4 CL2)2, (C7 H5 N1)2'
_chemical_formula_sum            'C204 H80 Cl4 Mn N10'
_chemical_formula_weight         2867.52
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)'
_symmetry_space_group_name_H-M   'C -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date
;
'Tue Dec 15 13:45:13 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                90.173(4)
_cell_angle_beta                 109.828(4)
_cell_angle_gamma                89.514(5)
_cell_formula_units_Z            4
_cell_length_a                   28.5037(13)
_cell_length_b                   15.3623(6)
_cell_length_c                   30.1121(13)
_cell_measurement_reflns_used    30059
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.8944
_cell_measurement_theta_min      2.8631
_cell_volume                     12403.4(10)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω 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  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            54511
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    0.268
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.91
_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    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5868
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2802
_refine_ls_number_reflns         30499
_refine_ls_number_restraints     3736
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0674
_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)+(0.1012P)²+18.5569P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1695
_refine_ls_wR_factor_ref         0.1808
_reflns_number_gt                24854
_reflns_number_total             30499
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic100061e_si_001.cif
_cod_data_source_block           MnTPP_C60_TMP_100K
_cod_original_cell_volume        12403.4(9)
_cod_original_formula_sum        'C204 H80 Cl4 Mn1 N10'
_cod_database_code               4315313
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, y+1/2, z'
'-x, -y, -z'
'-x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.48461(2) 0.12139(3) 0.240327(19) 0.02348(15) Uani 0.8430(17) 1 d PU A
1
Mn2 Mn 0.51881(13) 0.12071(19) 0.25907(11) 0.0290(6) Uani 0.1570(17) 1 d PU A 2
N101 N 0.52111(9) 0.12019(16) 0.18909(8) 0.0274(4) Uani 1 1 d U . .
N102 N 0.49928(10) 0.25431(15) 0.24973(9) 0.0277(4) Uani 1 1 d U . .
N103 N 0.47613(9) 0.11855(16) 0.30798(8) 0.0267(4) Uani 1 1 d U . .
N104 N 0.49776(10) -0.01378(15) 0.24729(9) 0.0285(4) Uani 1 1 d U . .
C101 C 0.53144(10) 0.04902(18) 0.16648(10) 0.0246(5) Uani 1 1 d U A .
C102 C 0.54484(10) 0.07714(19) 0.12661(10) 0.0258(5) Uani 1 1 d U . .
H102 H 0.5530 0.0416 0.1052 0.031 Uiso 1 1 calc R A .
C103 C 0.54315(11) 0.16574(19) 0.12637(11) 0.0280(5) Uani 1 1 d U A .
H103 H 0.5500 0.2022 0.1048 0.034 Uiso 1 1 calc R . .
C104 C 0.52873(10) 0.19251(18) 0.16580(10) 0.0249(5) Uani 1 1 d U A .
C105 C 0.52384(11) 0.27926(18) 0.17912(11) 0.0266(5) Uani 1 1 d U . .
C106 C 0.51083(10) 0.30738(18) 0.21834(10) 0.0250(5) Uani 1 1 d U A .
C107 C 0.51020(10) 0.39689(18) 0.23342(11) 0.0268(5) Uani 1 1 d U . .
H107 H 0.5167 0.4460 0.2185 0.032 Uiso 1 1 calc R A .
C108 C 0.49832(10) 0.39554(18) 0.27357(10) 0.0257(5) Uani 1 1 d U A .
H108 H 0.4950 0.4436 0.2911 0.031 Uiso 1 1 calc R . .
C109 C 0.49192(10) 0.30565(19) 0.28383(10) 0.0252(5) Uani 1 1 d U A .
C110 C 0.47946(10) 0.27718(19) 0.32330(10) 0.0259(5) Uani 1 1 d U . .
C111 C 0.47198(10) 0.19001(19) 0.33392(10) 0.0262(5) Uani 1 1 d U A .
C112 C 0.45969(11) 0.1614(2) 0.37444(10) 0.0277(5) Uani 1 1 d U . .
H112 H 0.4547 0.1969 0.3975 0.033 Uiso 1 1 calc R A .
C113 C 0.45691(11) 0.0733(2) 0.37245(10) 0.0283(5) Uani 1 1 d U A .
H113 H 0.4498 0.0372 0.3940 0.034 Uiso 1 1 calc R . .
C114 C 0.46697(11) 0.04606(19) 0.33057(10) 0.0257(5) Uani 1 1 d U A .
C115 C 0.47059(11) -0.04024(19) 0.31662(10) 0.0269(5) Uani 1 1 d U . .
C116 C 0.48627(11) -0.06750(19) 0.27871(10) 0.0258(5) Uani 1 1 d U A .
C117 C 0.49425(11) -0.15692(19) 0.26777(10) 0.0261(5) Uani 1 1 d U . .
H117 H 0.4884 -0.2061 0.2830 0.031 Uiso 1 1 calc R A .
C118 C 0.51179(11) -0.15570(19) 0.23115(10) 0.0257(5) Uani 1 1 d U A .
H118 H 0.5209 -0.2039 0.2171 0.031 Uiso 1 1 calc R . .
C119 C 0.51362(11) -0.06609(18) 0.21804(10) 0.0252(5) Uani 1 1 d U A .
C120 C 0.52866(10) -0.03872(18) 0.17983(10) 0.0240(5) Uani 1 1 d U . .
C121 C 0.54483(10) -0.10928(17) 0.15411(9) 0.0240(5) Uani 1 1 d U A .
C122 C 0.51238(11) -0.17576(19) 0.13126(10) 0.0282(5) Uani 1 1 d U . .
H122 H 0.4788 -0.1719 0.1282 0.034 Uiso 1 1 calc R A .
C123 C 0.52958(13) -0.2475(2) 0.11309(11) 0.0331(6) Uani 1 1 d U A .
H123 H 0.5079 -0.2922 0.0988 0.040 Uiso 1 1 calc R . .
C124 C 0.57948(13) -0.2523(2) 0.11631(11) 0.0332(6) Uani 1 1 d U . .
H124 H 0.5911 -0.3004 0.1042 0.040 Uiso 1 1 calc R A .
C125 C 0.61141(12) -0.1861(2) 0.13740(11) 0.0322(6) Uani 1 1 d U A .
H125 H 0.6446 -0.1890 0.1392 0.039 Uiso 1 1 calc R . .
C126 C 0.59435(11) -0.1150(2) 0.15608(10) 0.0280(5) Uani 1 1 d U . .
H126 H 0.6163 -0.0704 0.1701 0.034 Uiso 1 1 calc R A .
C127 C 0.53610(12) 0.35020(19) 0.15106(12) 0.0314(6) Uani 1 1 d U A .
C128 C 0.49986(15) 0.4074(2) 0.12396(14) 0.0459(9) Uani 1 1 d U . .
H128 H 0.4667 0.3987 0.1212 0.055 Uiso 1 1 calc R A .
C129 C 0.51187(19) 0.4773(3) 0.10083(18) 0.0616(11) Uani 1 1 d U A .
H129 H 0.4873 0.5156 0.0830 0.074 Uiso 1 1 calc R . .
C130 C 0.56214(19) 0.4890(2) 0.10505(17) 0.0598(10) Uani 1 1 d U . .
H130 H 0.5710 0.5359 0.0901 0.072 Uiso 1 1 calc R A .
C131 C 0.59816(16) 0.4319(3) 0.13092(15) 0.0508(8) Uani 1 1 d U A .
H131 H 0.6312 0.4396 0.1329 0.061 Uiso 1 1 calc R . .
C132 C 0.58561(13) 0.3627(2) 0.15414(13) 0.0385(7) Uani 1 1 d U . .
H132 H 0.6103 0.3245 0.1719 0.046 Uiso 1 1 calc R A .
C133 C 0.47157(12) 0.34732(19) 0.35463(11) 0.0296(5) Uani 1 1 d U A .
C134 C 0.42369(13) 0.3674(2) 0.35377(13) 0.0403(7) Uani 1 1 d U . .
H134 H 0.3969 0.3341 0.3357 0.048 Uiso 1 1 calc R A .
C135 C 0.41582(17) 0.4377(3) 0.38008(15) 0.0534(8) Uani 1 1 d U A .
H135 H 0.3837 0.4511 0.3793 0.064 Uiso 1 1 calc R . .
C136 C 0.4555(2) 0.4873(3) 0.40715(16) 0.0584(9) Uani 1 1 d U . .
H136 H 0.4501 0.5345 0.4243 0.070 Uiso 1 1 calc R A .
C137 C 0.50331(18) 0.4662(3) 0.40863(15) 0.0541(9) Uani 1 1 d U A .
H137 H 0.5303 0.4987 0.4272 0.065 Uiso 1 1 calc R . .
C138 C 0.51098(14) 0.3967(2) 0.38236(13) 0.0414(7) Uani 1 1 d U . .
H138 H 0.5432 0.3832 0.3834 0.050 Uiso 1 1 calc R A .
C139 C 0.45705(11) -0.11258(19) 0.34293(10) 0.0282(5) Uani 1 1 d U A .
C140 C 0.40740(11) -0.1225(2) 0.34068(10) 0.0293(5) Uani 1 1 d U . .
H140 H 0.3839 -0.0800 0.3260 0.035 Uiso 1 1 calc R A .
C141 C 0.39300(13) -0.1953(2) 0.36017(11) 0.0339(6) Uani 1 1 d U A .
H141 H 0.3601 -0.2008 0.3587 0.041 Uiso 1 1 calc R . .
C142 C 0.42729(14) -0.2590(2) 0.38153(12) 0.0377(6) Uani 1 1 d U . .
H142 H 0.4173 -0.3079 0.3940 0.045 Uiso 1 1 calc R A .
C143 C 0.47648(14) -0.2509(2) 0.38458(11) 0.0380(7) Uani 1 1 d U A .
H143 H 0.4996 -0.2942 0.3989 0.046 Uiso 1 1 calc R . .
C144 C 0.49139(12) -0.1772(2) 0.36606(10) 0.0325(6) Uani 1 1 d U . .
H144 H 0.5248 -0.1709 0.3692 0.039 Uiso 1 1 calc R A .
N201 N 0.39741(9) 0.14126(16) 0.19318(9) 0.0286(4) Uani 1 1 d U . .
N202 N 0.37846(10) 0.04901(16) 0.10266(9) 0.0283(5) Uani 1 1 d U A .
C201 C 0.38701(12) 0.1882(2) 0.14765(11) 0.0330(6) Uani 1 1 d U A .
H20A H 0.4046 0.2431 0.1536 0.040 Uiso 1 1 calc R . .
H20B H 0.3516 0.2011 0.1345 0.040 Uiso 1 1 calc R . .
C202 C 0.37197(12) 0.0566(2) 0.18400(11) 0.0311(6) Uani 1 1 d U A .
H20C H 0.3362 0.0659 0.1711 0.037 Uiso 1 1 calc R . .
H20D H 0.3794 0.0248 0.2134 0.037 Uiso 1 1 calc R . .
C203 C 0.40243(11) 0.1368(2) 0.11219(11) 0.0315(6) Uani 1 1 d U . .
H20E H 0.3934 0.1693 0.0829 0.038 Uiso 1 1 calc R A .
H20F H 0.4384 0.1295 0.1238 0.038 Uiso 1 1 calc R . .
C204 C 0.38868(12) 0.00387(19) 0.14980(11) 0.0312(6) Uani 1 1 d U . .
H20G H 0.3717 -0.0516 0.1445 0.037 Uiso 1 1 calc R A .
H20H H 0.4242 -0.0078 0.1637 0.037 Uiso 1 1 calc R . .
C205 C 0.37733(12) 0.1939(2) 0.22371(13) 0.0400(7) Uani 1 1 d U A .
H20I H 0.3937 0.2492 0.2297 0.060 Uiso 1 1 calc R . .
H20J H 0.3830 0.1640 0.2530 0.060 Uiso 1 1 calc R . .
H20K H 0.3422 0.2028 0.2083 0.060 Uiso 1 1 calc R . .
C206 C 0.40220(13) -0.0046(2) 0.07430(12) 0.0407(7) Uani 1 1 d U . .
H20L H 0.3873 -0.0613 0.0689 0.061 Uiso 1 1 calc R A .
H20M H 0.4373 -0.0104 0.0913 0.061 Uiso 1 1 calc R . .
H20N H 0.3972 0.0234 0.0446 0.061 Uiso 1 1 calc R . .
C207 C 0.32352(11) 0.0548(2) 0.07568(11) 0.0319(6) Uani 1 1 d U . .
H20O H 0.3097 -0.0027 0.0709 0.048 Uiso 1 1 calc R A .
H20P H 0.3183 0.0817 0.0456 0.048 Uiso 1 1 calc R . .
H20Q H 0.3075 0.0890 0.0932 0.048 Uiso 1 1 calc R . .
N301 N 0.60934(11) 0.1454(2) 0.30079(11) 0.0455(6) Uani 1 1 d U . .
N302 N 0.62217(10) 0.0666(2) 0.39177(10) 0.0437(6) Uani 1 1 d U A .
C301 C 0.62378(15) 0.1964(2) 0.34395(16) 0.0565(8) Uani 1 1 d U A .
H30A H 0.6107 0.2551 0.3368 0.068 Uiso 1 1 calc R . .
H30B H 0.6599 0.1997 0.3568 0.068 Uiso 1 1 calc R . .
C302 C 0.62749(16) 0.0584(3) 0.31086(14) 0.0559(9) Uani 1 1 d U A .
H30C H 0.6637 0.0585 0.3234 0.067 Uiso 1 1 calc R . .
H30D H 0.6173 0.0245 0.2820 0.067 Uiso 1 1 calc R . .
C303 C 0.60485(14) 0.1577(3) 0.37994(14) 0.0557(8) Uani 1 1 d U . .
H30E H 0.6160 0.1927 0.4084 0.067 Uiso 1 1 calc R A .
H30F H 0.5687 0.1591 0.3681 0.067 Uiso 1 1 calc R . .
C304 C 0.60738(18) 0.0173(2) 0.34640(16) 0.0579(9) Uani 1 1 d U . .
H30G H 0.5713 0.0152 0.3331 0.069 Uiso 1 1 calc R A .
H30H H 0.6198 -0.0420 0.3525 0.069 Uiso 1 1 calc R . .
C305 C 0.62846(16) 0.1885(6) 0.2671(2) 0.110(2) Uani 1 1 d U A .
H30I H 0.6150 0.2465 0.2612 0.165 Uiso 1 1 calc R . .
H30J H 0.6187 0.1563 0.2380 0.165 Uiso 1 1 calc R . .
H30K H 0.6642 0.1909 0.2800 0.165 Uiso 1 1 calc R . .
C306 C 0.59679(19) 0.0246(6) 0.4223(2) 0.127(3) Uani 1 1 d U . .
H30L H 0.6055 0.0547 0.4519 0.190 Uiso 1 1 calc R A .
H30M H 0.6073 -0.0351 0.4277 0.190 Uiso 1 1 calc R . .
H30N H 0.5613 0.0273 0.4067 0.190 Uiso 1 1 calc R . .
C307 C 0.67733(12) 0.0601(3) 0.41801(12) 0.0422(8) Uani 1 1 d U . .
H30O H 0.6853 0.0916 0.4472 0.063 Uiso 1 1 calc R A .
H30P H 0.6951 0.0845 0.3991 0.063 Uiso 1 1 calc R . .
H30Q H 0.6867 0.0001 0.4245 0.063 Uiso 1 1 calc R . .
C401 C 0.75788(8) 0.22865(14) 0.02550(7) 0.0248(5) Uani 1 1 d DU . .
C402 C 0.72436(9) 0.25696(17) 0.05372(9) 0.0315(5) Uani 1 1 d DU . .
C403 C 0.69023(9) 0.18947(18) 0.05419(9) 0.0319(5) Uani 1 1 d DU . .
C404 C 0.70513(10) 0.11064(18) 0.03489(9) 0.0325(5) Uani 1 1 d DU . .
C405 C 0.74860(9) 0.12983(16) 0.02282(9) 0.0289(5) Uani 1 1 d DU . .
C406 C 0.81210(9) 0.24527(16) 0.05465(9) 0.0276(5) Uani 1 1 d DU . .
C407 C 0.84969(9) 0.17986(17) 0.06408(9) 0.0285(5) Uani 1 1 d DU . .
C408 C 0.88926(9) 0.19939(17) 0.10829(9) 0.0294(5) Uani 1 1 d DU . .
C409 C 0.87445(9) 0.27682(16) 0.12726(9) 0.0285(5) Uani 1 1 d DU . .
C410 C 0.82568(9) 0.30261(16) 0.09412(9) 0.0275(5) Uani 1 1 d DU . .
C411 C 0.73904(10) 0.31377(17) 0.09128(9) 0.0315(5) Uani 1 1 d DU . .
C412 C 0.79078(10) 0.34145(17) 0.11156(9) 0.0313(5) Uani 1 1 d DU . .
C413 C 0.80211(10) 0.34881(17) 0.16168(10) 0.0341(5) Uani 1 1 d DU . .
C414 C 0.75743(11) 0.32925(19) 0.17261(10) 0.0369(6) Uani 1 1 d DU . .
C415 C 0.71851(10) 0.30758(19) 0.12909(10) 0.0359(6) Uani 1 1 d DU . .
C416 C 0.66911(10) 0.18150(19) 0.08973(10) 0.0368(6) Uani 1 1 d DU . .
C417 C 0.68382(10) 0.2431(2) 0.12833(10) 0.0389(6) Uani 1 1 d DU . .
C418 C 0.68751(11) 0.1974(2) 0.17131(10) 0.0433(6) Uani 1 1 d DU . .
C419 C 0.67496(10) 0.1075(2) 0.15938(10) 0.0457(6) Uani 1 1 d DU . .
C420 C 0.66355(10) 0.0969(2) 0.10825(10) 0.0426(6) Uani 1 1 d DU . .
C421 C 0.69832(10) 0.02934(18) 0.05251(10) 0.0384(6) Uani 1 1 d DU . .
C422 C 0.67746(10) 0.0239(2) 0.09037(10) 0.0435(6) Uani 1 1 d DU . .
C423 C 0.70407(11) -0.0456(2) 0.12240(11) 0.0455(6) Uani 1 1 d DU . .
C424 C 0.74075(12) -0.08133(18) 0.10415(10) 0.0440(6) Uani 1 1 d DU . .
C425 C 0.73707(11) -0.03499(18) 0.06082(10) 0.0423(6) Uani 1 1 d DU . .
C426 C 0.78607(10) 0.06871(16) 0.03163(9) 0.0312(5) Uani 1 1 d DU . .
C427 C 0.78015(11) -0.01556(17) 0.05083(10) 0.0358(6) Uani 1 1 d DU . .
C428 C 0.82883(11) -0.04235(18) 0.08346(10) 0.0380(6) Uani 1 1 d DU . .
C429 C 0.86422(10) 0.02545(18) 0.08379(10) 0.0348(6) Uani 1 1 d DU . .
C430 C 0.83867(10) 0.09198(17) 0.05108(9) 0.0326(5) Uani 1 1 d DU . .
C431 C 0.82793(10) 0.02173(18) 0.26149(9) 0.0405(6) Uani 1 1 d DU . .
C432 C 0.86522(11) -0.01435(19) 0.24373(10) 0.0405(6) Uani 1 1 d DU . .
C433 C 0.90073(10) 0.05304(19) 0.24445(10) 0.0377(6) Uani 1 1 d DU . .
C434 C 0.88578(10) 0.13135(19) 0.26330(9) 0.0360(6) Uani 1 1 d DU . .
C435 C 0.84092(10) 0.11202(19) 0.27404(9) 0.0378(6) Uani 1 1 d DU . .
C436 C 0.77835(11) -0.0022(2) 0.24225(10) 0.0454(6) Uani 1 1 d DU . .
C437 C 0.73951(11) 0.0633(2) 0.23386(10) 0.0438(6) Uani 1 1 d DU . .
C438 C 0.70010(11) 0.0423(2) 0.18990(10) 0.0459(6) Uani 1 1 d DU . .
C439 C 0.71534(11) -0.0366(2) 0.17078(11) 0.0471(6) Uani 1 1 d DU . .
C440 C 0.76365(12) -0.06431(19) 0.20301(10) 0.0463(6) Uani 1 1 d DU . .
C441 C 0.85150(12) -0.07281(19) 0.20633(10) 0.0434(6) Uani 1 1 d DU . .
C442 C 0.79881(12) -0.09843(19) 0.18566(11) 0.0458(6) Uani 1 1 d DU . .
C443 C 0.78763(12) -0.10689(18) 0.13548(11) 0.0447(6) Uani 1 1 d DU . .
C444 C 0.83250(12) -0.08778(18) 0.12430(10) 0.0426(6) Uani 1 1 d DU . .
C445 C 0.87181(11) -0.06757(18) 0.16827(10) 0.0413(6) Uani 1 1 d DU . .
C446 C 0.92057(10) 0.05988(18) 0.20856(10) 0.0344(5) Uani 1 1 d DU . .
C447 C 0.90566(11) -0.00163(18) 0.16914(10) 0.0380(6) Uani 1 1 d DU . .
C448 C 0.90256(10) 0.04404(18) 0.12650(10) 0.0357(6) Uani 1 1 d DU . .
C449 C 0.91488(9) 0.13369(18) 0.13868(9) 0.0331(5) Uani 1 1 d DU . .
C450 C 0.92649(10) 0.14379(18) 0.18940(10) 0.0336(5) Uani 1 1 d DU . .
C451 C 0.89143(10) 0.21160(19) 0.24507(9) 0.0337(6) Uani 1 1 d DU . .
C452 C 0.91208(10) 0.21816(18) 0.20734(9) 0.0325(5) Uani 1 1 d DU . .
C453 C 0.88498(10) 0.28645(17) 0.17528(9) 0.0299(5) Uani 1 1 d DU . .
C454 C 0.84904(10) 0.32343(17) 0.19403(9) 0.0319(5) Uani 1 1 d DU . .
C455 C 0.85189(11) 0.27686(18) 0.23635(9) 0.0344(6) Uani 1 1 d DU . .
C456 C 0.80383(11) 0.1753(2) 0.26582(10) 0.0381(6) Uani 1 1 d DU . .
C457 C 0.80949(11) 0.25933(19) 0.24721(10) 0.0363(6) Uani 1 1 d DU . .
C458 C 0.76076(11) 0.2857(2) 0.21405(10) 0.0401(6) Uani 1 1 d DU . .
C459 C 0.72534(11) 0.2183(2) 0.21364(10) 0.0412(6) Uani 1 1 d DU . .
C460 C 0.75162(11) 0.1495(2) 0.24569(10) 0.0404(6) Uani 1 1 d DU . .
C501 C 0.24331(9) 0.22945(15) 0.47443(8) 0.0253(8) Uani 0.718(2) 1 d PDU . 1
C502 C 0.28935(10) 0.18960(19) 0.46623(11) 0.0293(7) Uani 0.718(2) 1 d PDU . 1
C503 C 0.28913(10) 0.09676(18) 0.46980(10) 0.0266(7) Uani 0.718(2) 1 d PDU . 1
C504 C 0.24028(11) 0.07086(18) 0.47108(11) 0.0292(10) Uani 0.718(2) 1 d PDU . 1
C505 C 0.21056(10) 0.14795(18) 0.46837(11) 0.0299(7) Uani 0.718(2) 1 d PDU . 1
C506 C 0.21787(10) 0.29275(19) 0.43471(10) 0.0288(7) Uani 0.718(2) 1 d PDU . 1
C507 C 0.16649(10) 0.2877(2) 0.40724(10) 0.0286(7) Uani 0.718(2) 1 d PDU . 1
C508 C 0.15832(11) 0.3252(2) 0.36088(10) 0.0321(7) Uani 0.718(2) 1 d PDU . 1
C509 C 0.20620(10) 0.3506(2) 0.35946(10) 0.0326(8) Uani 0.718(2) 1 d PDU . 1
C510 C 0.24292(10) 0.3278(2) 0.40528(10) 0.0291(7) Uani 0.718(2) 1 d PDU . 1
C511 C 0.31271(11) 0.2265(2) 0.43776(11) 0.0291(7) Uani 0.718(2) 1 d PDU . 1
C512 C 0.29071(11) 0.3007(2) 0.40740(11) 0.0307(8) Uani 0.718(2) 1 d PDU . 1
C513 C 0.30103(12) 0.2894(2) 0.36423(11) 0.0331(8) Uani 0.718(2) 1 d PDU . 1
C514 C 0.33112(13) 0.2112(2) 0.36822(11) 0.0324(8) Uani 0.718(2) 1 d PDU . 1
C515 C 0.33827(12) 0.1724(2) 0.41355(11) 0.0288(7) Uani 0.718(2) 1 d PDU . 1
C516 C 0.31369(12) 0.04203(19) 0.44738(11) 0.0269(7) Uani 0.718(2) 1 d PDU . 1
C517 C 0.33921(12) 0.0817(2) 0.41855(11) 0.0301(7) Uani 0.718(2) 1 d PDU . 1
C518 C 0.33242(13) 0.0270(2) 0.37774(11) 0.0324(8) Uani 0.718(2) 1 d PDU . 1
C519 C 0.30283(12) -0.0466(2) 0.38130(11) 0.0304(7) Uani 0.718(2) 1 d PDU . 1
C520 C 0.29066(12) -0.0375(2) 0.42478(11) 0.0329(8) Uani 0.718(2) 1 d PDU . 1
C521 C 0.21917(11) -0.00719(19) 0.44990(10) 0.0294(7) Uani 0.718(2) 1 d PDU . 1
C522 C 0.24548(12) -0.0615(2) 0.42618(11) 0.0328(7) Uani 0.718(2) 1 d PDU . 1
C523 C 0.20825(12) -0.0975(2) 0.38388(11) 0.0333(8) Uani 0.718(2) 1 d PDU . 1
C524 C 0.16004(12) -0.0653(2) 0.38213(11) 0.0325(7) Uani 0.718(2) 1 d PDU . 1
C525 C 0.16690(12) -0.0098(2) 0.42332(11) 0.0320(8) Uani 0.718(2) 1 d PDU . 1
C526 C 0.16071(10) 0.14620(18) 0.44186(10) 0.0285(7) Uani 0.718(2) 1 d PDU . 1
C527 C 0.13825(12) 0.0657(2) 0.41916(11) 0.0309(8) Uani 0.718(2) 1 d PDU . 1
C528 C 0.10101(12) 0.0884(2) 0.37369(11) 0.0329(8) Uani 0.718(2) 1 d PDU . 1
C529 C 0.10073(12) 0.1827(2) 0.36920(11) 0.0343(8) Uani 0.718(2) 1 d PDU . 1
C530 C 0.13593(11) 0.2183(2) 0.41125(11) 0.0330(8) Uani 0.718(2) 1 d PDU . 1
C531 C 0.18536(12) 0.02445(19) 0.23883(10) 0.0332(9) Uani 0.718(2) 1 d PDU . 1
C532 C 0.13685(12) 0.0571(2) 0.23657(11) 0.0346(7) Uani 0.718(2) 1 d PDU . 1
C533 C 0.13628(11) 0.1510(2) 0.23158(11) 0.0342(7) Uani 0.718(2) 1 d PDU . 1
C534 C 0.18472(12) 0.1770(2) 0.23047(12) 0.0376(9) Uani 0.718(2) 1 d PDU . 1
C535 C 0.21501(12) 0.0987(2) 0.23485(11) 0.0373(8) Uani 0.718(2) 1 d PDU . 1
C536 C 0.20767(14) -0.0445(2) 0.26818(11) 0.0357(8) Uani 0.718(2) 1 d PDU . 1
C537 C 0.26040(12) -0.0418(2) 0.29528(11) 0.0334(8) Uani 0.718(2) 1 d PDU . 1
C538 C 0.26796(12) -0.0804(2) 0.34119(11) 0.0329(7) Uani 0.718(2) 1 d PDU . 1
C539 C 0.21911(13) -0.1062(2) 0.34252(11) 0.0354(8) Uani 0.718(2) 1 d PDU . 1
C540 C 0.18175(12) -0.0844(2) 0.29739(11) 0.0354(7) Uani 0.718(2) 1 d PDU . 1
C541 C 0.11212(13) 0.0201(2) 0.26432(12) 0.0349(8) Uani 0.718(2) 1 d PDU . 1
C542 C 0.13570(13) -0.0534(2) 0.29558(11) 0.0358(8) Uani 0.718(2) 1 d PDU . 1
C543 C 0.12441(12) -0.0429(2) 0.33845(11) 0.0342(8) Uani 0.718(2) 1 d PDU . 1
C544 C 0.09380(13) 0.0353(2) 0.33455(11) 0.0334(8) Uani 0.718(2) 1 d PDU . 1
C545 C 0.08594(13) 0.0732(2) 0.28849(12) 0.0325(8) Uani 0.718(2) 1 d PDU . 1
C546 C 0.11190(12) 0.2034(2) 0.25438(11) 0.0330(8) Uani 0.718(2) 1 d PDU . 1
C547 C 0.08618(12) 0.1638(2) 0.28384(12) 0.0331(8) Uani 0.718(2) 1 d PDU . 1
C548 C 0.09275(12) 0.2188(2) 0.32431(11) 0.0336(8) Uani 0.718(2) 1 d PDU . 1
C549 C 0.12274(11) 0.2916(2) 0.32078(10) 0.0310(7) Uani 0.718(2) 1 d PDU . 1
C550 C 0.13423(12) 0.2833(2) 0.27737(11) 0.0354(8) Uani 0.718(2) 1 d PDU . 1
C551 C 0.20599(12) 0.2535(2) 0.25221(11) 0.0372(8) Uani 0.718(2) 1 d PDU . 1
C552 C 0.18035(11) 0.3077(2) 0.27627(10) 0.0370(8) Uani 0.718(2) 1 d PDU . 1
C553 C 0.21754(11) 0.3424(2) 0.31854(10) 0.0348(8) Uani 0.718(2) 1 d PDU . 1
C554 C 0.26584(11) 0.3117(2) 0.31977(10) 0.0360(8) Uani 0.718(2) 1 d PDU . 1
C555 C 0.25915(12) 0.2555(2) 0.27964(11) 0.0386(8) Uani 0.718(2) 1 d PDU . 1
C556 C 0.26555(12) 0.1019(2) 0.26089(11) 0.0358(7) Uani 0.718(2) 1 d PDU . 1
C557 C 0.28823(12) 0.1815(2) 0.28322(11) 0.0360(9) Uani 0.718(2) 1 d PDU . 1
C558 C 0.32506(12) 0.1585(2) 0.32903(11) 0.0336(8) Uani 0.718(2) 1 d PDU . 1
C559 C 0.32545(13) 0.0647(2) 0.33366(12) 0.0347(8) Uani 0.718(2) 1 d PDU . 1
C560 C 0.28891(12) 0.0287(2) 0.29149(11) 0.0348(8) Uani 0.718(2) 1 d PDU . 1
C601 C 0.24295(14) 0.2295(2) 0.47416(11) 0.032(2) Uani 0.282(2) 1 d PDU . 2
C602 C 0.27339(15) 0.1455(3) 0.47627(15) 0.0325(16) Uani 0.282(2) 1 d PDU . 2
C603 C 0.24255(16) 0.0706(3) 0.47117(16) 0.036(2) Uani 0.282(2) 1 d PDU . 2
C604 C 0.19060(15) 0.1001(2) 0.45684(15) 0.0329(16) Uani 0.282(2) 1 d PDU . 2
C605 C 0.18965(15) 0.1934(3) 0.45311(14) 0.0315(16) Uani 0.282(2) 1 d PDU . 2
C606 C 0.25201(15) 0.2919(3) 0.43892(14) 0.0310(16) Uani 0.282(2) 1 d PDU . 2
C607 C 0.21276(15) 0.3297(3) 0.40108(14) 0.0337(17) Uani 0.282(2) 1 d PDU . 2
C608 C 0.23085(16) 0.3501(3) 0.36261(14) 0.0343(18) Uani 0.282(2) 1 d PDU . 2
C609 C 0.28187(16) 0.3209(3) 0.37665(14) 0.0282(15) Uani 0.282(2) 1 d PDU . 2
C610 C 0.29391(16) 0.2828(3) 0.42369(14) 0.034(2) Uani 0.282(2) 1 d PDU . 2
C611 C 0.31415(16) 0.1402(3) 0.46164(14) 0.0339(17) Uani 0.282(2) 1 d PDU . 2
C612 C 0.32693(15) 0.2117(3) 0.43615(15) 0.0337(17) Uani 0.282(2) 1 d PDU . 2
C613 C 0.34498(17) 0.1741(3) 0.40123(16) 0.0342(18) Uani 0.282(2) 1 d PDU . 2
C614 C 0.34555(17) 0.0800(3) 0.40604(15) 0.0325(16) Uani 0.282(2) 1 d PDU . 2
C615 C 0.32650(17) 0.0591(3) 0.44329(15) 0.0337(17) Uani 0.282(2) 1 d PDU . 2
C616 C 0.25338(17) -0.0093(3) 0.45412(15) 0.0374(18) Uani 0.282(2) 1 d PDU . 2
C617 C 0.29699(17) -0.0147(3) 0.43994(15) 0.0325(17) Uani 0.282(2) 1 d PDU . 2
C618 C 0.28523(17) -0.0695(3) 0.39851(15) 0.0337(16) Uani 0.282(2) 1 d PDU . 2
C619 C 0.23444(17) -0.0983(3) 0.38711(15) 0.0383(18) Uani 0.282(2) 1 d PDU . 2
C620 C 0.21407(17) -0.0603(3) 0.42167(16) 0.0381(18) Uani 0.282(2) 1 d PDU . 2
C621 C 0.15301(16) 0.0487(3) 0.42638(15) 0.0320(17) Uani 0.282(2) 1 d PDU . 2
C622 C 0.16593(17) -0.0330(3) 0.40853(15) 0.0358(19) Uani 0.282(2) 1 d PDU . 2
C623 C 0.13369(18) -0.0414(3) 0.35918(16) 0.0385(19) Uani 0.282(2) 1 d PDU . 2
C624 C 0.10179(17) 0.0344(3) 0.34738(16) 0.038(2) Uani 0.282(2) 1 d PDU . 2
C625 C 0.11367(16) 0.0899(3) 0.38914(16) 0.0345(19) Uani 0.282(2) 1 d PDU . 2
C626 C 0.15260(16) 0.2327(3) 0.41676(14) 0.0301(18) Uani 0.282(2) 1 d PDU . 2
C627 C 0.11357(16) 0.1802(3) 0.38432(15) 0.0304(17) Uani 0.282(2) 1 d PDU . 2
C628 C 0.10100(16) 0.2188(3) 0.33744(15) 0.0344(19) Uani 0.282(2) 1 d PDU . 2
C629 C 0.13212(16) 0.2950(3) 0.34170(15) 0.0338(18) Uani 0.282(2) 1 d PDU . 2
C630 C 0.16242(16) 0.3054(3) 0.39024(14) 0.0342(19) Uani 0.282(2) 1 d PDU . 2
C631 C 0.19408(16) 0.0237(3) 0.23991(14) 0.041(2) Uani 0.282(2) 1 d PDU . 2
C632 C 0.16213(17) 0.0999(3) 0.22750(15) 0.0380(17) Uani 0.282(2) 1 d PDU . 2
C633 C 0.19304(17) 0.1760(3) 0.23131(15) 0.0329(19) Uani 0.282(2) 1 d PDU . 2
C634 C 0.24458(16) 0.1468(3) 0.24582(15) 0.0330(16) Uani 0.282(2) 1 d PDU . 2
C635 C 0.24524(17) 0.0526(3) 0.25093(15) 0.0357(16) Uani 0.282(2) 1 d PDU . 2
C636 C 0.18339(19) -0.0444(3) 0.26494(15) 0.0402(19) Uani 0.282(2) 1 d PDU . 2
C637 C 0.22321(17) -0.0856(3) 0.30262(15) 0.0367(16) Uani 0.282(2) 1 d PDU . 2
C638 C 0.20435(17) -0.1064(3) 0.34048(16) 0.0384(18) Uani 0.282(2) 1 d PDU . 2
C639 C 0.15239(18) -0.0767(3) 0.32605(15) 0.0401(17) Uani 0.282(2) 1 d PDU . 2
C640 C 0.13926(17) -0.0385(3) 0.27934(16) 0.041(2) Uani 0.282(2) 1 d PDU . 2
C641 C 0.12038(16) 0.1063(3) 0.24127(15) 0.0407(18) Uani 0.282(2) 1 d PDU . 2
C642 C 0.10886(17) 0.0341(3) 0.26798(17) 0.041(2) Uani 0.282(2) 1 d PDU . 2
C643 C 0.08986(17) 0.0718(3) 0.30239(16) 0.0360(18) Uani 0.282(2) 1 d PDU . 2
C644 C 0.08879(17) 0.1665(3) 0.29749(16) 0.0369(18) Uani 0.282(2) 1 d PDU . 2
C645 C 0.10727(16) 0.1871(3) 0.25944(16) 0.0376(18) Uani 0.282(2) 1 d PDU . 2
C646 C 0.18160(16) 0.2538(3) 0.24870(14) 0.0340(17) Uani 0.282(2) 1 d PDU . 2
C647 C 0.13769(16) 0.2598(3) 0.26337(15) 0.0334(17) Uani 0.282(2) 1 d PDU . 2
C648 C 0.14941(15) 0.3151(3) 0.30441(14) 0.0301(15) Uani 0.282(2) 1 d PDU . 2
C649 C 0.20023(16) 0.3429(3) 0.31579(14) 0.0346(17) Uani 0.282(2) 1 d PDU . 2
C650 C 0.22027(16) 0.3060(3) 0.28129(15) 0.0347(16) Uani 0.282(2) 1 d PDU . 2
C651 C 0.28160(17) 0.1968(3) 0.27674(15) 0.037(2) Uani 0.282(2) 1 d PDU . 2
C652 C 0.26926(16) 0.2780(3) 0.29499(15) 0.0341(17) Uani 0.282(2) 1 d PDU . 2
C653 C 0.30104(16) 0.2855(3) 0.34417(14) 0.0358(18) Uani 0.282(2) 1 d PDU . 2
C654 C 0.33362(16) 0.2106(3) 0.35569(15) 0.0380(19) Uani 0.282(2) 1 d PDU . 2
C655 C 0.32138(17) 0.1547(3) 0.31483(16) 0.037(2) Uani 0.282(2) 1 d PDU . 2
C656 C 0.28358(17) 0.0137(3) 0.28720(15) 0.038(2) Uani 0.282(2) 1 d PDU . 2
C657 C 0.32252(17) 0.0651(3) 0.31937(15) 0.0361(18) Uani 0.282(2) 1 d PDU . 2
C658 C 0.33464(17) 0.0268(3) 0.36642(15) 0.0297(17) Uani 0.282(2) 1 d PDU . 2
C659 C 0.30371(17) -0.0492(3) 0.36230(15) 0.0303(17) Uani 0.282(2) 1 d PDU . 2
C660 C 0.27206(17) -0.0584(3) 0.31328(15) 0.0328(17) Uani 0.282(2) 1 d PDU . 2
C61S C 0.32232(14) 0.4255(2) -0.03769(12) 0.0391(7) Uani 1 1 d U . .
H61S H 0.3396 0.4485 -0.0081 0.047 Uiso 1 1 calc R . .
C62S C 0.31461(15) 0.4753(2) -0.07768(13) 0.0418(7) Uani 1 1 d U . .
H62S H 0.3263 0.5321 -0.0748 0.050 Uiso 1 1 calc R . .
C63S C 0.28981(14) 0.4417(3) -0.12154(13) 0.0447(7) Uani 1 1 d U . .
H63S H 0.2841 0.4761 -0.1482 0.054 Uiso 1 1 calc R . .
C64S C 0.27328(14) 0.3567(3) -0.12614(13) 0.0477(8) Uani 1 1 d U . .
H64S H 0.2579 0.3332 -0.1560 0.057 Uiso 1 1 calc R . .
C65S C 0.27966(15) 0.3061(2) -0.08614(14) 0.0479(8) Uani 1 1 d U . .
H65S H 0.2676 0.2496 -0.0891 0.058 Uiso 1 1 calc R . .
C66S C 0.30433(14) 0.3412(2) -0.04160(13) 0.0399(7) Uani 1 1 d U . .
C67S C 0.30948(16) 0.2915(2) 0.00059(14) 0.0483(9) Uani 1 1 d U . .
N68S N 0.31397(16) 0.2514(3) 0.03459(13) 0.0626(10) Uani 1 1 d U . .
C71S C 0.81382(15) 0.0705(3) 0.45506(16) 0.0514(8) Uani 1 1 d U . .
H71S H 0.8268 0.0393 0.4830 0.062 Uiso 1 1 calc R . .
C72S C 0.80657(16) 0.0305(3) 0.41157(18) 0.0561(9) Uani 1 1 d U . .
H72S H 0.8139 -0.0284 0.4104 0.067 Uiso 1 1 calc R . .
C73S C 0.78871(15) 0.0777(3) 0.37073(15) 0.0513(8) Uani 1 1 d U . .
H73S H 0.7841 0.0507 0.3419 0.062 Uiso 1 1 calc R . .
C74S C 0.77759(15) 0.1641(3) 0.37199(14) 0.0463(8) Uani 1 1 d U . .
H74S H 0.7659 0.1958 0.3441 0.056 Uiso 1 1 calc R . .
C75S C 0.78353(14) 0.2043(2) 0.41405(13) 0.0417(7) Uani 1 1 d U . .
H75S H 0.7756 0.2630 0.4147 0.050 Uiso 1 1 calc R . .
C76S C 0.80131(13) 0.1577(2) 0.45562(13) 0.0403(6) Uani 1 1 d U . .
C77S C 0.80702(16) 0.2012(3) 0.49997(15) 0.0562(10) Uani 1 1 d U . .
N78S N 0.81230(17) 0.2357(3) 0.53459(14) 0.0719(12) Uani 1 1 d U . .
Cl1 Cl -0.06701(7) 0.42183(13) 0.47127(8) 0.0424(5) Uani 0.617(3) 1 d PDU B 1
Cl2 Cl -0.07745(5) 0.23390(11) 0.50842(6) 0.0505(4) Uani 0.617(3) 1 d PDU B 1
C1S C -0.01749(8) 0.34829(12) 0.48479(11) 0.0315(10) Uani 0.617(3) 1 d PGDU B 1
C2S C -0.02216(8) 0.26536(13) 0.50107(14) 0.0313(9) Uani 0.617(3) 1 d PGDU B 1
C3S C 0.01741(10) 0.20658(16) 0.51112(19) 0.0358(11) Uani 0.617(3) 1 d PGDU B 1
H3S H 0.0143 0.1511 0.5220 0.043 Uiso 0.617(3) 1 calc PR B 1
C4S C 0.06166(10) 0.2307(2) 0.50489(19) 0.0450(14) Uani 0.617(3) 1 d PGDU B 1
H4S H 0.0881 0.1914 0.5116 0.054 Uiso 0.617(3) 1 calc PR B 1
C5S C 0.06632(9) 0.3137(2) 0.48860(16) 0.0419(13) Uani 0.617(3) 1 d PGDU B 1
H5S H 0.0959 0.3298 0.4844 0.050 Uiso 0.617(3) 1 calc PR B 1
C6S C 0.02675(9) 0.37244(16) 0.47856(13) 0.0380(10) Uani 0.617(3) 1 d PGDU B 1
H6S H 0.0299 0.4279 0.4677 0.046 Uiso 0.617(3) 1 calc PR B 1
Cl3 Cl -0.0957(2) 0.3589(5) 0.4816(2) 0.110(3) Uani 0.239(3) 1 d PDU C 2
Cl4 Cl -0.0796(2) 0.1564(5) 0.4999(3) 0.114(3) Uani 0.239(3) 1 d PDU C 2
C11S C -0.0369(2) 0.3118(4) 0.4939(6) 0.072(3) Uani 0.239(3) 1 d PGDU C 2
C12S C -0.0303(2) 0.2224(4) 0.5001(5) 0.062(3) Uani 0.239(3) 1 d PGDU C 2
C13S C 0.0157(3) 0.1846(5) 0.5052(7) 0.058(3) Uani 0.239(3) 1 d PGDU C 2
H13S H 0.0201 0.1247 0.5094 0.069 Uiso 0.239(3) 1 calc PR C 2
C14S C 0.0551(3) 0.2362(6) 0.5042(7) 0.054(3) Uani 0.239(3) 1 d PGDU C 2
H14S H 0.0859 0.2108 0.5076 0.065 Uiso 0.239(3) 1 calc PR C 2
C15S C 0.0485(3) 0.3256(6) 0.4979(6) 0.059(4) Uani 0.239(3) 1 d PGDU C 2
H15S H 0.0749 0.3601 0.4972 0.071 Uiso 0.239(3) 1 calc PR C 2
C16S C 0.0025(3) 0.3634(5) 0.4928(6) 0.066(4) Uani 0.239(3) 1 d PGDU C 2
H16S H -0.0019 0.4233 0.4886 0.079 Uiso 0.239(3) 1 calc PR C 2
Cl5 Cl 0.0468(3) 0.4222(6) 0.4930(3) 0.071(3) Uani 0.144(3) 1 d PDU . 3
Cl6 Cl -0.0679(4) 0.4403(9) 0.4790(7) 0.094(5) Uani 0.144(3) 1 d PDU . 3
C21S C 0.0124(4) 0.3316(6) 0.4970(8) 0.052(4) Uani 0.144(3) 1 d PGDU . 3
C22S C -0.0375(4) 0.3404(9) 0.4931(10) 0.064(4) Uani 0.144(3) 1 d PGDU . 3
C23S C -0.0631(6) 0.2694(11) 0.5016(11) 0.091(8) Uani 0.144(3) 1 d PGDU . 3
H23S H -0.0965 0.2753 0.4989 0.109 Uiso 0.144(3) 1 calc PR . 3
C24S C -0.0390(7) 0.1896(10) 0.5140(10) 0.093(8) Uani 0.144(3) 1 d PGDU . 3
H24S H -0.0561 0.1420 0.5196 0.111 Uiso 0.144(3) 1 calc PR . 3
C25S C 0.0109(7) 0.1808(7) 0.5179(10) 0.070(5) Uani 0.144(3) 1 d PGDU . 3
H25S H 0.0270 0.1273 0.5262 0.084 Uiso 0.144(3) 1 calc PR . 3
C26S C 0.0365(5) 0.2518(6) 0.5094(9) 0.064(6) Uani 0.144(3) 1 d PGDU . 3
H26S H 0.0699 0.2459 0.5121 0.077 Uiso 0.144(3) 1 calc PR . 3
Cl7 Cl 0.56894(17) 0.9113(3) 0.02235(14) 0.0732(12) Uani 0.352(3) 1 d PDU D 1
Cl8 Cl 0.57481(14) 0.7183(4) -0.01338(18) 0.0895(15) Uani 0.352(3) 1 d PDU D 1
C31S C 0.51813(18) 0.8422(3) 0.0095(3) 0.0544(19) Uani 0.352(3) 1 d PGDU D 1
C32S C 0.5222(2) 0.7556(4) -0.0022(4) 0.0538(17) Uani 0.352(3) 1 d PGDU D 1
C33S C 0.4819(2) 0.7001(4) -0.0099(5) 0.050(2) Uani 0.352(3) 1 d PGDU D 1
H33S H 0.4847 0.6421 -0.0178 0.060 Uiso 0.352(3) 1 calc PR D 1
C34S C 0.4376(2) 0.7312(4) -0.0059(5) 0.045(2) Uani 0.352(3) 1 d PGDU D 1
H34S H 0.4107 0.6940 -0.0111 0.054 Uiso 0.352(3) 1 calc PR D 1
C35S C 0.4336(2) 0.8178(5) 0.0058(5) 0.055(3) Uani 0.352(3) 1 d PGDU D 1
H35S H 0.4039 0.8387 0.0085 0.066 Uiso 0.352(3) 1 calc PR D 1
C36S C 0.4738(2) 0.8733(4) 0.0135(4) 0.062(3) Uani 0.352(3) 1 d PGDU D 1
H36S H 0.4711 0.9313 0.0214 0.074 Uiso 0.352(3) 1 calc PR D 1
Cl9 Cl 0.5884(3) 0.8588(5) 0.0161(3) 0.078(3) Uani 0.245(5) 1 d PDU E 2
Cl10 Cl 0.57126(19) 0.6562(5) -0.0042(2) 0.083(2) Uani 0.245(5) 1 d PDU E 2
C41S C 0.5302(2) 0.8123(4) 0.0058(5) 0.030(3) Uiso 0.245(5) 1 d PGDU E 2
C42S C 0.52161(19) 0.7260(4) -0.0084(5) 0.052(3) Uani 0.245(5) 1 d PGDU E 2
C43S C 0.4741(2) 0.6915(5) -0.0193(7) 0.050(3) Uani 0.245(5) 1 d PGDU E 2
H43S H 0.4684 0.6337 -0.0288 0.060 Uiso 0.245(5) 1 calc PR E 2
C44S C 0.4352(2) 0.7433(7) -0.0161(7) 0.045(4) Uani 0.245(5) 1 d PGDU E 2
H44S H 0.4034 0.7202 -0.0234 0.055 Uiso 0.245(5) 1 calc PR E 2
C45S C 0.4437(3) 0.8296(6) -0.0020(6) 0.048(3) Uani 0.245(5) 1 d PGDU E 2
H45S H 0.4177 0.8643 0.0002 0.058 Uiso 0.245(5) 1 calc PR E 2
C46S C 0.4912(3) 0.8642(5) 0.0090(6) 0.056(4) Uani 0.245(5) 1 d PGDU E 2
H46S H 0.4970 0.9219 0.0184 0.067 Uiso 0.245(5) 1 calc PR E 2
Cl11 Cl 0.4495(2) 0.8993(4) -0.00132(19) 0.0694(19) Uani 0.227(4) 1 d PDU F 3
Cl12 Cl 0.5560(3) 0.8414(7) -0.0025(5) 0.133(4) Uani 0.227(4) 1 d PDU F 3
C51S C 0.4648(3) 0.7898(4) -0.0028(7) 0.061(3) Uani 0.227(4) 1 d PGDU F 3
C52S C 0.5107(4) 0.7645(5) -0.0056(7) 0.072(3) Uani 0.227(4) 1 d PGDU F 3
C53S C 0.5226(5) 0.6766(6) -0.0057(9) 0.086(3) Uani 0.227(4) 1 d PGDU F 3
H53S H 0.5533 0.6597 -0.0076 0.104 Uiso 0.227(4) 1 calc PR F 3
C54S C 0.4887(5) 0.6140(4) -0.0032(7) 0.088(5) Uani 0.227(4) 1 d PGDU F 3
H54S H 0.4967 0.5552 -0.0033 0.106 Uiso 0.227(4) 1 calc PR F 3
C55S C 0.4429(5) 0.6393(5) -0.0004(6) 0.075(4) Uani 0.227(4) 1 d PGDU F 3
H55S H 0.4202 0.5974 0.0013 0.090 Uiso 0.227(4) 1 calc PR F 3
C56S C 0.4309(4) 0.7272(5) -0.0003(7) 0.061(3) Uani 0.227(4) 1 d PGDU F 3
H56S H 0.4002 0.7441 0.0016 0.074 Uiso 0.227(4) 1 calc PR F 3
Cl13 Cl 0.4929(5) 0.9360(6) 0.0111(3) 0.104(4) Uani 0.176(4) 1 d PDU . 4
Cl14 Cl 0.5810(4) 0.8152(9) 0.0051(6) 0.113(5) Uani 0.176(4) 1 d PDU . 4
C81S C 0.4849(4) 0.8243(6) 0.0032(7) 0.054(3) Uani 0.176(4) 1 d PGDU . 4
C82S C 0.5231(5) 0.7716(6) -0.0009(9) 0.069(3) Uani 0.176(4) 1 d PGDU . 4
C83S C 0.5166(6) 0.6821(6) -0.0058(10) 0.067(3) Uani 0.176(4) 1 d PGDU . 4
H83S H 0.5422 0.6468 -0.0085 0.080 Uiso 0.176(4) 1 calc PR . 4
C84S C 0.4719(6) 0.6453(6) -0.0067(8) 0.063(5) Uani 0.176(4) 1 d PGDU . 4
H84S H 0.4676 0.5854 -0.0100 0.076 Uiso 0.176(4) 1 calc PR . 4
C85S C 0.4337(5) 0.6980(8) -0.0026(8) 0.061(4) Uani 0.176(4) 1 d PGDU . 4
H85S H 0.4038 0.6734 -0.0032 0.074 Uiso 0.176(4) 1 calc PR . 4
C86S C 0.4402(4) 0.7875(8) 0.0023(8) 0.063(5) Uani 0.176(4) 1 d PGDU . 4
H86S H 0.4147 0.8228 0.0050 0.076 Uiso 0.176(4) 1 calc PR . 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'
Mn Mn 0.3368 0.7283 '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
N102 Mn1 N104 158.58(10) . . ?
N102 Mn1 N103 88.66(10) . . ?
N104 Mn1 N103 87.41(10) . . ?
N102 Mn1 N101 88.62(10) . . ?
N104 Mn1 N101 87.46(10) . . ?
N103 Mn1 N101 158.76(10) . . ?
N102 Mn1 N201 94.66(10) . . ?
N104 Mn1 N201 106.74(10) . . ?
N103 Mn1 N201 97.85(9) . . ?
N101 Mn1 N201 103.37(9) . . ?
N102 Mn2 N101 87.93(15) . . ?
N102 Mn2 N104 149.7(2) . . ?
N101 Mn2 N104 86.38(15) . . ?
N102 Mn2 N103 85.99(14) . . ?
N101 Mn2 N103 150.4(2) . . ?
N104 Mn2 N103 84.44(14) . . ?
N102 Mn2 N301 95.36(16) . . ?
N101 Mn2 N301 97.17(15) . . ?
N104 Mn2 N301 114.85(18) . . ?
N103 Mn2 N301 112.24(16) . . ?
C101 N101 C104 107.1(2) . . ?
C101 N101 Mn2 125.2(2) . . ?
C104 N101 Mn2 124.6(2) . . ?
C101 N101 Mn1 127.00(19) . . ?
C104 N101 Mn1 124.60(19) . . ?
Mn2 N101 Mn1 25.65(9) . . ?
C109 N102 C106 108.0(2) . . ?
C109 N102 Mn1 126.19(19) . . ?
C106 N102 Mn1 125.2(2) . . ?
C109 N102 Mn2 123.8(2) . . ?
C106 N102 Mn2 123.8(2) . . ?
Mn1 N102 Mn2 26.01(10) . . ?
C111 N103 C114 107.4(2) . . ?
C111 N103 Mn1 125.72(19) . . ?
C114 N103 Mn1 126.37(19) . . ?
C111 N103 Mn2 122.4(2) . . ?
C114 N103 Mn2 125.9(2) . . ?
Mn1 N103 Mn2 25.13(9) . . ?
C119 N104 C116 107.3(2) . . ?
C119 N104 Mn1 126.45(19) . . ?
C116 N104 Mn1 125.9(2) . . ?
C119 N104 Mn2 122.0(2) . . ?
C116 N104 Mn2 125.8(2) . . ?
Mn1 N104 Mn2 25.67(9) . . ?
N101 C101 C120 125.0(2) . . ?
N101 C101 C102 109.5(2) . . ?
C120 C101 C102 125.5(3) . . ?
C103 C102 C101 106.8(3) . . ?
C103 C102 H102 126.6 . . ?
C101 C102 H102 126.6 . . ?
C102 C103 C104 107.2(3) . . ?
C102 C103 H103 126.4 . . ?
C104 C103 H103 126.4 . . ?
N101 C104 C105 125.0(3) . . ?
N101 C104 C103 109.4(2) . . ?
C105 C104 C103 125.7(3) . . ?
C104 C105 C106 126.8(3) . . ?
C104 C105 C127 117.8(3) . . ?
C106 C105 C127 115.4(2) . . ?
N102 C106 C105 125.8(3) . . ?
N102 C106 C107 108.6(2) . . ?
C105 C106 C107 125.5(3) . . ?
C108 C107 C106 107.0(3) . . ?
C108 C107 H107 126.5 . . ?
C106 C107 H107 126.5 . . ?
C107 C108 C109 107.3(3) . . ?
C107 C108 H108 126.4 . . ?
C109 C108 H108 126.4 . . ?
N102 C109 C110 126.6(3) . . ?
N102 C109 C108 109.1(2) . . ?
C110 C109 C108 124.3(3) . . ?
C111 C110 C109 125.8(3) . . ?
C111 C110 C133 118.2(3) . . ?
C109 C110 C133 115.9(3) . . ?
N103 C111 C110 125.4(3) . . ?
N103 C111 C112 109.0(2) . . ?
C110 C111 C112 125.5(3) . . ?
C113 C112 C111 107.3(3) . . ?
C113 C112 H112 126.4 . . ?
C111 C112 H112 126.4 . . ?
C112 C113 C114 107.3(3) . . ?
C112 C113 H113 126.3 . . ?
C114 C113 H113 126.3 . . ?
N103 C114 C115 124.9(2) . . ?
N103 C114 C113 109.0(2) . . ?
C115 C114 C113 126.0(3) . . ?
C114 C115 C116 126.1(3) . . ?
C114 C115 C139 119.2(2) . . ?
C116 C115 C139 114.7(3) . . ?
N104 C116 C115 126.1(3) . . ?
N104 C116 C117 108.8(2) . . ?
C115 C116 C117 125.1(3) . . ?
C118 C117 C116 107.3(3) . . ?
C118 C117 H117 126.4 . . ?
C116 C117 H117 126.4 . . ?
C117 C118 C119 107.4(3) . . ?
C117 C118 H118 126.3 . . ?
C119 C118 H118 126.3 . . ?
N104 C119 C120 126.8(3) . . ?
N104 C119 C118 109.2(2) . . ?
C120 C119 C118 124.0(3) . . ?
C101 C120 C119 125.2(3) . . ?
C101 C120 C121 119.0(2) . . ?
C119 C120 C121 115.7(2) . . ?
C126 C121 C122 118.2(3) . . ?
C126 C121 C120 120.3(3) . . ?
C122 C121 C120 121.2(3) . . ?
C123 C122 C121 120.8(3) . . ?
C123 C122 H122 119.6 . . ?
C121 C122 H122 119.6 . . ?
C122 C123 C124 119.8(3) . . ?
C122 C123 H123 120.1 . . ?
C124 C123 H123 120.1 . . ?
C125 C124 C123 119.9(3) . . ?
C125 C124 H124 120.0 . . ?
C123 C124 H124 120.0 . . ?
C124 C125 C126 120.2(3) . . ?
C124 C125 H125 119.9 . . ?
C126 C125 H125 119.9 . . ?
C125 C126 C121 121.0(3) . . ?
C125 C126 H126 119.5 . . ?
C121 C126 H126 119.5 . . ?
C128 C127 C132 118.8(3) . . ?
C128 C127 C105 121.5(3) . . ?
C132 C127 C105 119.6(3) . . ?
C127 C128 C129 121.5(4) . . ?
C127 C128 H128 119.2 . . ?
C129 C128 H128 119.2 . . ?
C128 C129 C130 118.5(4) . . ?
C128 C129 H129 120.8 . . ?
C130 C129 H129 120.8 . . ?
C131 C130 C129 120.6(3) . . ?
C131 C130 H130 119.7 . . ?
C129 C130 H130 119.7 . . ?
C130 C131 C132 120.3(4) . . ?
C130 C131 H131 119.9 . . ?
C132 C131 H131 119.9 . . ?
C131 C132 C127 120.4(4) . . ?
C131 C132 H132 119.8 . . ?
C127 C132 H132 119.8 . . ?
C138 C133 C134 119.0(3) . . ?
C138 C133 C110 120.9(3) . . ?
C134 C133 C110 119.9(3) . . ?
C133 C134 C135 120.0(4) . . ?
C133 C134 H134 120.0 . . ?
C135 C134 H134 120.0 . . ?
C136 C135 C134 120.4(4) . . ?
C136 C135 H135 119.8 . . ?
C134 C135 H135 119.8 . . ?
C135 C136 C137 119.5(3) . . ?
C135 C136 H136 120.2 . . ?
C137 C136 H136 120.2 . . ?
C136 C137 C138 119.9(4) . . ?
C136 C137 H137 120.0 . . ?
C138 C137 H137 120.0 . . ?
C133 C138 C137 121.1(4) . . ?
C133 C138 H138 119.4 . . ?
C137 C138 H138 119.4 . . ?
C144 C139 C140 117.8(3) . . ?
C144 C139 C115 121.9(3) . . ?
C140 C139 C115 120.0(3) . . ?
C141 C140 C139 120.7(3) . . ?
C141 C140 H140 119.6 . . ?
C139 C140 H140 119.6 . . ?
C142 C141 C140 120.3(3) . . ?
C142 C141 H141 119.9 . . ?
C140 C141 H141 119.9 . . ?
C141 C142 C143 120.4(3) . . ?
C141 C142 H142 119.8 . . ?
C143 C142 H142 119.8 . . ?
C142 C143 C144 119.7(3) . . ?
C142 C143 H143 120.2 . . ?
C144 C143 H143 120.2 . . ?
C143 C144 C139 121.2(3) . . ?
C143 C144 H144 119.4 . . ?
C139 C144 H144 119.4 . . ?
C205 N201 C202 109.2(2) . . ?
C205 N201 C201 108.2(3) . . ?
C202 N201 C201 109.0(2) . . ?
C205 N201 Mn1 103.73(18) . . ?
C202 N201 Mn1 110.22(18) . . ?
C201 N201 Mn1 116.20(18) . . ?
C206 N202 C203 109.6(2) . . ?
C206 N202 C207 108.0(2) . . ?
C203 N202 C207 112.4(2) . . ?
C206 N202 C204 107.6(2) . . ?
C203 N202 C204 107.7(2) . . ?
C207 N202 C204 111.3(2) . . ?
N201 C201 C203 112.8(2) . . ?
N201 C201 H20A 109.0 . . ?
C203 C201 H20A 109.0 . . ?
N201 C201 H20B 109.0 . . ?
C203 C201 H20B 109.0 . . ?
H20A C201 H20B 107.8 . . ?
N201 C202 C204 110.6(2) . . ?
N201 C202 H20C 109.5 . . ?
C204 C202 H20C 109.5 . . ?
N201 C202 H20D 109.5 . . ?
C204 C202 H20D 109.5 . . ?
H20C C202 H20D 108.1 . . ?
N202 C203 C201 112.4(2) . . ?
N202 C203 H20E 109.1 . . ?
C201 C203 H20E 109.1 . . ?
N202 C203 H20F 109.1 . . ?
C201 C203 H20F 109.1 . . ?
H20E C203 H20F 107.9 . . ?
C202 C204 N202 113.0(2) . . ?
C202 C204 H20G 109.0 . . ?
N202 C204 H20G 109.0 . . ?
C202 C204 H20H 109.0 . . ?
N202 C204 H20H 109.0 . . ?
H20G C204 H20H 107.8 . . ?
N201 C205 H20I 109.5 . . ?
N201 C205 H20J 109.5 . . ?
H20I C205 H20J 109.5 . . ?
N201 C205 H20K 109.5 . . ?
H20I C205 H20K 109.5 . . ?
H20J C205 H20K 109.5 . . ?
N202 C206 H20L 109.5 . . ?
N202 C206 H20M 109.5 . . ?
H20L C206 H20M 109.5 . . ?
N202 C206 H20N 109.5 . . ?
H20L C206 H20N 109.5 . . ?
H20M C206 H20N 109.5 . . ?
N202 C207 H20O 109.5 . . ?
N202 C207 H20P 109.5 . . ?
H20O C207 H20P 109.5 . . ?
N202 C207 H20Q 109.5 . . ?
H20O C207 H20Q 109.5 . . ?
H20P C207 H20Q 109.5 . . ?
C302 N301 C301 110.0(3) . . ?
C302 N301 C305 112.4(4) . . ?
C301 N301 C305 108.3(4) . . ?
C302 N301 Mn2 101.4(3) . . ?
C301 N301 Mn2 117.9(2) . . ?
C305 N301 Mn2 106.8(2) . . ?
C303 N302 C304 106.8(3) . . ?
C303 N302 C306 111.6(4) . . ?
C304 N302 C306 107.2(4) . . ?
C303 N302 C307 112.6(3) . . ?
C304 N302 C307 111.8(3) . . ?
C306 N302 C307 106.7(3) . . ?
N301 C301 C303 111.7(3) . . ?
N301 C301 H30A 109.3 . . ?
C303 C301 H30A 109.3 . . ?
N301 C301 H30B 109.3 . . ?
C303 C301 H30B 109.3 . . ?
H30A C301 H30B 107.9 . . ?
N301 C302 C304 110.4(3) . . ?
N301 C302 H30C 109.6 . . ?
C304 C302 H30C 109.6 . . ?
N301 C302 H30D 109.6 . . ?
C304 C302 H30D 109.6 . . ?
H30C C302 H30D 108.1 . . ?
N302 C303 C301 112.4(3) . . ?
N302 C303 H30E 109.1 . . ?
C301 C303 H30E 109.1 . . ?
N302 C303 H30F 109.1 . . ?
C301 C303 H30F 109.1 . . ?
H30E C303 H30F 107.9 . . ?
N302 C304 C302 112.1(3) . . ?
N302 C304 H30G 109.2 . . ?
C302 C304 H30G 109.2 . . ?
N302 C304 H30H 109.2 . . ?
C302 C304 H30H 109.2 . . ?
H30G C304 H30H 107.9 . . ?
N301 C305 H30I 109.5 . . ?
N301 C305 H30J 109.5 . . ?
H30I C305 H30J 109.5 . . ?
N301 C305 H30K 109.5 . . ?
H30I C305 H30K 109.5 . . ?
H30J C305 H30K 109.5 . . ?
N302 C306 H30L 109.5 . . ?
N302 C306 H30M 109.5 . . ?
H30L C306 H30M 109.5 . . ?
N302 C306 H30N 109.5 . . ?
H30L C306 H30N 109.5 . . ?
H30M C306 H30N 109.5 . . ?
N302 C307 H30O 109.5 . . ?
N302 C307 H30P 109.5 . . ?
H30O C307 H30P 109.5 . . ?
N302 C307 H30Q 109.5 . . ?
H30O C307 H30Q 109.5 . . ?
H30P C307 H30Q 109.5 . . ?
C406 C401 C402 109.46(19) . . ?
C406 C401 C405 109.02(18) . . ?
C402 C401 C405 99.98(18) . . ?
C406 C401 C401 112.6(2) . 4_655 ?
C402 C401 C401 113.3(2) . 4_655 ?
C405 C401 C401 111.7(2) . 4_655 ?
C411 C402 C403 118.2(2) . . ?
C411 C402 C401 123.8(2) . . ?
C403 C402 C401 110.8(2) . . ?
C416 C403 C402 123.1(3) . . ?
C416 C403 C404 119.0(2) . . ?
C402 C403 C404 107.9(2) . . ?
C421 C404 C405 121.9(2) . . ?
C421 C404 C403 119.4(2) . . ?
C405 C404 C403 108.4(2) . . ?
C426 C405 C404 119.2(2) . . ?
C426 C405 C401 123.4(2) . . ?
C404 C405 C401 110.2(2) . . ?
C407 C406 C410 107.1(2) . . ?
C407 C406 C401 122.9(2) . . ?
C410 C406 C401 121.7(2) . . ?
C430 C407 C406 122.3(2) . . ?
C430 C407 C408 119.0(2) . . ?
C406 C407 C408 109.5(2) . . ?
C449 C408 C409 119.6(2) . . ?
C449 C408 C407 121.4(2) . . ?
C409 C408 C407 107.2(2) . . ?
C453 C409 C408 120.9(2) . . ?
C453 C409 C410 120.4(2) . . ?
C408 C409 C410 106.6(2) . . ?
C412 C410 C406 123.0(2) . . ?
C412 C410 C409 119.1(2) . . ?
C406 C410 C409 109.4(2) . . ?
C402 C411 C415 120.6(2) . . ?
C402 C411 C412 121.1(2) . . ?
C415 C411 C412 108.2(2) . . ?
C410 C412 C413 119.4(2) . . ?
C410 C412 C411 117.6(2) . . ?
C413 C412 C411 107.3(2) . . ?
C454 C413 C412 121.7(2) . . ?
C454 C413 C414 118.9(2) . . ?
C412 C413 C414 108.6(2) . . ?
C458 C414 C415 120.0(3) . . ?
C458 C414 C413 120.6(3) . . ?
C415 C414 C413 107.9(2) . . ?
C417 C415 C414 120.3(2) . . ?
C417 C415 C411 120.6(3) . . ?
C414 C415 C411 107.8(2) . . ?
C403 C416 C417 118.1(2) . . ?
C403 C416 C420 120.7(3) . . ?
C417 C416 C420 108.6(2) . . ?
C415 C417 C418 119.8(3) . . ?
C415 C417 C416 119.4(2) . . ?
C418 C417 C416 108.3(3) . . ?
C459 C418 C419 120.0(3) . . ?
C459 C418 C417 120.0(3) . . ?
C419 C418 C417 107.9(3) . . ?
C438 C419 C418 119.9(3) . . ?
C438 C419 C420 119.9(3) . . ?
C418 C419 C420 108.3(2) . . ?
C422 C420 C416 120.2(3) . . ?
C422 C420 C419 121.0(3) . . ?
C416 C420 C419 106.9(3) . . ?
C404 C421 C425 118.7(2) . . ?
C404 C421 C422 119.9(3) . . ?
C425 C421 C422 108.4(2) . . ?
C420 C422 C421 120.7(3) . . ?
C420 C422 C423 119.6(3) . . ?
C421 C422 C423 107.7(3) . . ?
C439 C423 C424 119.9(3) . . ?
C439 C423 C422 120.2(3) . . ?
C424 C423 C422 107.6(2) . . ?
C443 C424 C423 119.7(3) . . ?
C443 C424 C425 119.9(3) . . ?
C423 C424 C425 108.5(3) . . ?
C427 C425 C421 119.5(2) . . ?
C427 C425 C424 120.0(3) . . ?
C421 C425 C424 108.0(3) . . ?
C405 C426 C427 119.6(2) . . ?
C405 C426 C430 122.2(2) . . ?
C427 C426 C430 107.9(2) . . ?
C425 C427 C426 120.9(2) . . ?
C425 C427 C428 119.9(3) . . ?
C426 C427 C428 107.6(2) . . ?
C444 C428 C429 121.0(3) . . ?
C444 C428 C427 120.3(3) . . ?
C429 C428 C427 107.7(2) . . ?
C448 C429 C430 122.5(3) . . ?
C448 C429 C428 118.5(2) . . ?
C430 C429 C428 108.6(2) . . ?
C407 C430 C429 118.5(2) . . ?
C407 C430 C426 117.0(2) . . ?
C429 C430 C426 108.0(2) . . ?
C436 C431 C432 121.0(3) . . ?
C436 C431 C435 120.2(3) . . ?
C432 C431 C435 107.5(2) . . ?
C441 C432 C431 120.2(3) . . ?
C441 C432 C433 118.7(3) . . ?
C431 C432 C433 108.7(3) . . ?
C446 C433 C432 121.0(3) . . ?
C446 C433 C434 119.4(3) . . ?
C432 C433 C434 107.7(2) . . ?
C451 C434 C433 119.5(3) . . ?
C451 C434 C435 120.5(3) . . ?
C433 C434 C435 108.0(3) . . ?
C456 C435 C434 119.1(2) . . ?
C456 C435 C431 120.3(3) . . ?
C434 C435 C431 108.1(2) . . ?
C431 C436 C437 119.7(3) . . ?
C431 C436 C440 119.1(3) . . ?
C437 C436 C440 108.4(2) . . ?
C460 C437 C436 120.4(3) . . ?
C460 C437 C438 119.9(3) . . ?
C436 C437 C438 108.2(3) . . ?
C419 C438 C437 120.6(3) . . ?
C419 C438 C439 119.3(3) . . ?
C437 C438 C439 107.7(3) . . ?
C423 C439 C440 120.2(3) . . ?
C423 C439 C438 120.0(3) . . ?
C440 C439 C438 108.3(3) . . ?
C442 C440 C439 120.1(3) . . ?
C442 C440 C436 120.2(3) . . ?
C439 C440 C436 107.4(3) . . ?
C432 C441 C445 121.5(3) . . ?
C432 C441 C442 119.1(3) . . ?
C445 C441 C442 107.8(3) . . ?
C440 C442 C443 120.1(3) . . ?
C440 C442 C441 120.4(3) . . ?
C443 C442 C441 107.4(3) . . ?
C424 C443 C442 120.1(3) . . ?
C424 C443 C444 119.8(3) . . ?
C442 C443 C444 108.9(3) . . ?
C428 C444 C445 120.1(3) . . ?
C428 C444 C443 120.1(3) . . ?
C445 C444 C443 107.5(3) . . ?
C447 C445 C444 119.4(3) . . ?
C447 C445 C441 119.2(3) . . ?
C444 C445 C441 108.4(3) . . ?
C433 C446 C450 121.2(3) . . ?
C433 C446 C447 119.8(3) . . ?
C450 C446 C447 107.1(2) . . ?
C445 C447 C448 120.5(3) . . ?
C445 C447 C446 119.7(2) . . ?
C448 C447 C446 108.7(2) . . ?
C429 C448 C449 118.5(2) . . ?
C429 C448 C447 120.5(3) . . ?
C449 C448 C447 107.8(2) . . ?
C408 C449 C448 119.8(2) . . ?
C408 C449 C450 119.7(2) . . ?
C448 C449 C450 108.5(2) . . ?
C452 C450 C446 119.3(2) . . ?
C452 C450 C449 120.3(2) . . ?
C446 C450 C449 107.9(2) . . ?
C434 C451 C452 120.7(3) . . ?
C434 C451 C455 119.6(2) . . ?
C452 C451 C455 107.6(2) . . ?
C450 C452 C451 119.9(2) . . ?
C450 C452 C453 119.6(2) . . ?
C451 C452 C453 108.0(2) . . ?
C409 C453 C454 121.4(2) . . ?
C409 C453 C452 119.8(2) . . ?
C454 C453 C452 107.8(2) . . ?
C413 C454 C453 117.8(2) . . ?
C413 C454 C455 120.0(2) . . ?
C453 C454 C455 108.6(2) . . ?
C457 C455 C454 121.2(3) . . ?
C457 C455 C451 120.2(2) . . ?
C454 C455 C451 107.9(2) . . ?
C435 C456 C457 120.9(3) . . ?
C435 C456 C460 119.2(3) . . ?
C457 C456 C460 108.7(2) . . ?
C455 C457 C456 119.7(3) . . ?
C455 C457 C458 119.1(2) . . ?
C456 C457 C458 107.6(3) . . ?
C414 C458 C459 120.3(3) . . ?
C414 C458 C457 120.2(3) . . ?
C459 C458 C457 107.9(2) . . ?
C418 C459 C458 119.7(3) . . ?
C418 C459 C460 120.0(3) . . ?
C458 C459 C460 108.4(2) . . ?
C437 C460 C459 119.7(3) . . ?
C437 C460 C456 120.2(3) . . ?
C459 C460 C456 107.3(3) . . ?
C506 C501 C502 109.2(2) . . ?
C506 C501 C505 108.7(2) . . ?
C502 C501 C505 100.24(19) . . ?
C506 C501 C501 113.8(2) . 4_556 ?
C502 C501 C501 112.0(2) . 4_556 ?
C505 C501 C501 112.1(2) . 4_556 ?
C511 C502 C503 118.6(2) . . ?
C511 C502 C501 123.8(2) . . ?
C503 C502 C501 110.6(2) . . ?
C516 C503 C502 122.8(3) . . ?
C516 C503 C504 118.8(3) . . ?
C502 C503 C504 108.0(2) . . ?
C521 C504 C505 121.6(3) . . ?
C521 C504 C503 119.6(3) . . ?
C505 C504 C503 108.5(2) . . ?
C526 C505 C504 119.0(2) . . ?
C526 C505 C501 123.8(2) . . ?
C504 C505 C501 109.9(2) . . ?
C507 C506 C510 107.3(2) . . ?
C507 C506 C501 122.8(2) . . ?
C510 C506 C501 122.0(2) . . ?
C530 C507 C506 122.8(2) . . ?
C530 C507 C508 118.7(2) . . ?
C506 C507 C508 109.4(2) . . ?
C549 C508 C509 120.0(3) . . ?
C549 C508 C507 121.2(3) . . ?
C509 C508 C507 107.2(2) . . ?
C553 C509 C508 120.9(3) . . ?
C553 C509 C510 120.8(2) . . ?
C508 C509 C510 106.8(2) . . ?
C512 C510 C506 123.0(2) . . ?
C512 C510 C509 119.0(2) . . ?
C506 C510 C509 109.2(2) . . ?
C502 C511 C515 120.5(3) . . ?
C502 C511 C512 121.3(2) . . ?
C515 C511 C512 108.0(2) . . ?
C510 C512 C513 119.1(3) . . ?
C510 C512 C511 117.3(3) . . ?
C513 C512 C511 107.5(2) . . ?
C554 C513 C512 122.1(3) . . ?
C554 C513 C514 118.9(3) . . ?
C512 C513 C514 108.5(2) . . ?
C558 C514 C515 120.0(3) . . ?
C558 C514 C513 120.5(3) . . ?
C515 C514 C513 108.1(2) . . ?
C517 C515 C514 120.5(3) . . ?
C517 C515 C511 120.4(3) . . ?
C514 C515 C511 107.9(2) . . ?
C503 C516 C517 118.1(3) . . ?
C503 C516 C520 120.6(3) . . ?
C517 C516 C520 108.7(2) . . ?
C515 C517 C518 119.5(3) . . ?
C515 C517 C516 119.6(2) . . ?
C518 C517 C516 108.2(3) . . ?
C559 C518 C519 119.9(3) . . ?
C559 C518 C517 120.1(3) . . ?
C519 C518 C517 107.9(3) . . ?
C538 C519 C518 120.0(3) . . ?
C538 C519 C520 119.8(3) . . ?
C518 C519 C520 108.4(3) . . ?
C522 C520 C516 120.4(3) . . ?
C522 C520 C519 121.1(3) . . ?
C516 C520 C519 106.8(3) . . ?
C504 C521 C525 119.3(3) . . ?
C504 C521 C522 119.9(3) . . ?
C525 C521 C522 108.5(2) . . ?
C520 C522 C521 120.6(3) . . ?
C520 C522 C523 119.7(3) . . ?
C521 C522 C523 107.5(3) . . ?
C539 C523 C524 119.9(3) . . ?
C539 C523 C522 120.0(3) . . ?
C524 C523 C522 107.7(3) . . ?
C543 C524 C523 119.5(3) . . ?
C543 C524 C525 120.1(3) . . ?
C523 C524 C525 108.2(3) . . ?
C527 C525 C521 119.2(3) . . ?
C527 C525 C524 120.0(3) . . ?
C521 C525 C524 108.0(3) . . ?
C505 C526 C527 119.9(3) . . ?
C505 C526 C530 122.0(2) . . ?
C527 C526 C530 107.9(2) . . ?
C525 C527 C526 120.8(3) . . ?
C525 C527 C528 119.7(3) . . ?
C526 C527 C528 107.7(2) . . ?
C544 C528 C529 120.7(3) . . ?
C544 C528 C527 120.6(3) . . ?
C529 C528 C527 107.5(2) . . ?
C548 C529 C530 122.2(3) . . ?
C548 C529 C528 118.5(3) . . ?
C530 C529 C528 108.8(3) . . ?
C507 C530 C529 119.0(3) . . ?
C507 C530 C526 116.7(2) . . ?
C529 C530 C526 108.1(2) . . ?
C536 C531 C532 120.9(3) . . ?
C536 C531 C535 120.1(3) . . ?
C532 C531 C535 107.5(2) . . ?
C541 C532 C531 120.2(3) . . ?
C541 C532 C533 119.1(3) . . ?
C531 C532 C533 108.6(3) . . ?
C546 C533 C532 120.8(3) . . ?
C546 C533 C534 119.4(3) . . ?
C532 C533 C534 107.8(3) . . ?
C551 C534 C533 119.8(3) . . ?
C551 C534 C535 120.4(3) . . ?
C533 C534 C535 107.8(3) . . ?
C556 C535 C534 119.1(3) . . ?
C556 C535 C531 120.5(3) . . ?
C534 C535 C531 108.2(3) . . ?
C531 C536 C537 119.7(3) . . ?
C531 C536 C540 119.4(3) . . ?
C537 C536 C540 108.4(3) . . ?
C560 C537 C536 120.5(3) . . ?
C560 C537 C538 119.9(3) . . ?
C536 C537 C538 108.2(3) . . ?
C519 C538 C537 120.5(3) . . ?
C519 C538 C539 119.4(3) . . ?
C537 C538 C539 107.7(3) . . ?
C523 C539 C540 120.2(3) . . ?
C523 C539 C538 120.2(3) . . ?
C540 C539 C538 108.3(3) . . ?
C542 C540 C539 120.0(3) . . ?
C542 C540 C536 120.1(3) . . ?
C539 C540 C536 107.4(3) . . ?
C532 C541 C545 121.5(3) . . ?
C532 C541 C542 119.2(3) . . ?
C545 C541 C542 107.8(3) . . ?
C540 C542 C543 120.0(3) . . ?
C540 C542 C541 120.4(3) . . ?
C543 C542 C541 107.4(3) . . ?
C524 C543 C542 120.2(3) . . ?
C524 C543 C544 119.7(3) . . ?
C542 C543 C544 108.9(3) . . ?
C528 C544 C545 120.4(3) . . ?
C528 C544 C543 119.9(3) . . ?
C545 C544 C543 107.5(3) . . ?
C547 C545 C544 119.5(3) . . ?
C547 C545 C541 118.8(3) . . ?
C544 C545 C541 108.4(3) . . ?
C533 C546 C550 120.9(3) . . ?
C533 C546 C547 119.8(3) . . ?
C550 C546 C547 107.3(2) . . ?
C545 C547 C548 120.1(3) . . ?
C545 C547 C546 120.0(3) . . ?
C548 C547 C546 108.5(3) . . ?
C529 C548 C549 118.3(3) . . ?
C529 C548 C547 120.9(3) . . ?
C549 C548 C547 107.8(3) . . ?
C508 C549 C548 120.4(3) . . ?
C508 C549 C550 119.4(3) . . ?
C548 C549 C550 108.8(2) . . ?
C552 C550 C546 119.5(3) . . ?
C552 C550 C549 120.3(3) . . ?
C546 C550 C549 107.6(2) . . ?
C534 C551 C552 120.5(3) . . ?
C534 C551 C555 119.7(3) . . ?
C552 C551 C555 107.7(2) . . ?
C550 C552 C551 120.0(3) . . ?
C550 C552 C553 119.9(3) . . ?
C551 C552 C553 107.9(2) . . ?
C509 C553 C554 121.1(3) . . ?
C509 C553 C552 119.4(3) . . ?
C554 C553 C552 108.1(2) . . ?
C513 C554 C553 117.7(3) . . ?
C513 C554 C555 120.0(3) . . ?
C553 C554 C555 108.4(2) . . ?
C557 C555 C554 121.1(3) . . ?
C557 C555 C551 120.0(3) . . ?
C554 C555 C551 107.9(2) . . ?
C535 C556 C557 121.0(3) . . ?
C535 C556 C560 119.1(3) . . ?
C557 C556 C560 108.8(3) . . ?
C555 C557 C556 119.8(3) . . ?
C555 C557 C558 119.1(3) . . ?
C556 C557 C558 107.6(3) . . ?
C514 C558 C559 120.1(3) . . ?
C514 C558 C557 120.3(3) . . ?
C559 C558 C557 107.9(3) . . ?
C518 C559 C558 119.9(3) . . ?
C518 C559 C560 119.9(3) . . ?
C558 C559 C560 108.6(3) . . ?
C537 C560 C559 119.7(3) . . ?
C537 C560 C556 120.0(3) . . ?
C559 C560 C556 107.1(3) . . ?
C606 C601 C602 109.3(2) . . ?
C606 C601 C605 108.8(2) . . ?
C602 C601 C605 100.1(2) . . ?
C606 C601 C601 112.6(3) . 4_556 ?
C602 C601 C601 109.7(3) . 4_556 ?
C605 C601 C601 115.6(4) . 4_556 ?
C611 C602 C603 118.6(3) . . ?
C611 C602 C601 123.7(3) . . ?
C603 C602 C601 110.7(2) . . ?
C616 C603 C602 122.9(3) . . ?
C616 C603 C604 118.9(3) . . ?
C602 C603 C604 108.1(2) . . ?
C621 C604 C605 121.8(3) . . ?
C621 C604 C603 119.6(3) . . ?
C605 C604 C603 108.4(3) . . ?
C626 C605 C604 119.0(3) . . ?
C626 C605 C601 123.6(3) . . ?
C604 C605 C601 110.1(2) . . ?
C607 C606 C610 107.3(2) . . ?
C607 C606 C601 122.9(3) . . ?
C610 C606 C601 121.9(2) . . ?
C630 C607 C606 122.5(3) . . ?
C630 C607 C608 118.9(3) . . ?
C606 C607 C608 109.5(2) . . ?
C649 C608 C609 119.9(3) . . ?
C649 C608 C607 121.3(3) . . ?
C609 C608 C607 107.1(2) . . ?
C653 C609 C608 120.9(3) . . ?
C653 C609 C610 120.7(3) . . ?
C608 C609 C610 106.8(2) . . ?
C612 C610 C606 123.0(3) . . ?
C612 C610 C609 119.0(3) . . ?
C606 C610 C609 109.2(2) . . ?
C602 C611 C615 120.4(3) . . ?
C602 C611 C612 121.2(3) . . ?
C615 C611 C612 108.1(3) . . ?
C610 C612 C613 119.1(3) . . ?
C610 C612 C611 117.5(3) . . ?
C613 C612 C611 107.4(2) . . ?
C654 C613 C612 122.0(3) . . ?
C654 C613 C614 118.9(3) . . ?
C612 C613 C614 108.5(3) . . ?
C658 C614 C615 120.0(3) . . ?
C658 C614 C613 120.5(3) . . ?
C615 C614 C613 108.1(3) . . ?
C617 C615 C614 120.4(3) . . ?
C617 C615 C611 120.5(3) . . ?
C614 C615 C611 107.8(3) . . ?
C603 C616 C617 118.0(3) . . ?
C603 C616 C620 120.5(3) . . ?
C617 C616 C620 108.7(3) . . ?
C615 C617 C618 119.6(3) . . ?
C615 C617 C616 119.6(3) . . ?
C618 C617 C616 108.2(3) . . ?
C659 C618 C619 119.9(3) . . ?
C659 C618 C617 120.1(3) . . ?
C619 C618 C617 108.0(3) . . ?
C638 C619 C618 119.9(3) . . ?
C638 C619 C620 119.9(3) . . ?
C618 C619 C620 108.3(3) . . ?
C622 C620 C616 120.5(3) . . ?
C622 C620 C619 121.0(3) . . ?
C616 C620 C619 106.9(3) . . ?
C604 C621 C625 119.1(3) . . ?
C604 C621 C622 119.8(3) . . ?
C625 C621 C622 108.4(3) . . ?
C620 C622 C621 120.6(3) . . ?
C620 C622 C623 119.6(3) . . ?
C621 C622 C623 107.6(3) . . ?
C639 C623 C624 119.8(3) . . ?
C639 C623 C622 120.2(3) . . ?
C624 C623 C622 107.7(3) . . ?
C643 C624 C623 119.6(3) . . ?
C643 C624 C625 120.1(3) . . ?
C623 C624 C625 108.3(3) . . ?
C627 C625 C621 119.3(3) . . ?
C627 C625 C624 119.9(3) . . ?
C621 C625 C624 108.1(3) . . ?
C605 C626 C627 119.9(3) . . ?
C605 C626 C630 122.2(3) . . ?
C627 C626 C630 107.9(2) . . ?
C625 C627 C626 120.8(3) . . ?
C625 C627 C628 119.8(3) . . ?
C626 C627 C628 107.6(3) . . ?
C644 C628 C629 120.7(3) . . ?
C644 C628 C627 120.6(3) . . ?
C629 C628 C627 107.6(3) . . ?
C648 C629 C630 122.4(3) . . ?
C648 C629 C628 118.7(3) . . ?
C630 C629 C628 108.7(3) . . ?
C607 C630 C629 118.7(3) . . ?
C607 C630 C626 116.8(3) . . ?
C629 C630 C626 108.0(3) . . ?
C636 C631 C632 121.0(3) . . ?
C636 C631 C635 120.1(3) . . ?
C632 C631 C635 107.5(3) . . ?
C641 C632 C631 120.1(3) . . ?
C641 C632 C633 119.0(3) . . ?
C631 C632 C633 108.6(3) . . ?
C646 C633 C632 120.9(3) . . ?
C646 C633 C634 119.3(3) . . ?
C632 C633 C634 107.8(3) . . ?
C651 C634 C633 119.8(3) . . ?
C651 C634 C635 120.4(3) . . ?
C633 C634 C635 107.9(3) . . ?
C656 C635 C634 119.1(3) . . ?
C656 C635 C631 120.4(3) . . ?
C634 C635 C631 108.2(3) . . ?
C631 C636 C637 119.7(3) . . ?
C631 C636 C640 119.3(3) . . ?
C637 C636 C640 108.4(3) . . ?
C660 C637 C636 120.4(3) . . ?
C660 C637 C638 119.9(3) . . ?
C636 C637 C638 108.2(3) . . ?
C619 C638 C637 120.6(3) . . ?
C619 C638 C639 119.4(3) . . ?
C637 C638 C639 107.7(3) . . ?
C623 C639 C640 120.3(3) . . ?
C623 C639 C638 120.0(3) . . ?
C640 C639 C638 108.3(3) . . ?
C642 C640 C639 120.0(3) . . ?
C642 C640 C636 120.1(3) . . ?
C639 C640 C636 107.4(3) . . ?
C632 C641 C645 121.5(3) . . ?
C632 C641 C642 119.2(3) . . ?
C645 C641 C642 107.7(3) . . ?
C640 C642 C643 120.0(3) . . ?
C640 C642 C641 120.4(3) . . ?
C643 C642 C641 107.5(3) . . ?
C624 C643 C642 120.3(3) . . ?
C624 C643 C644 119.7(3) . . ?
C642 C643 C644 108.8(3) . . ?
C628 C644 C645 120.2(3) . . ?
C628 C644 C643 119.8(3) . . ?
C645 C644 C643 107.5(3) . . ?
C647 C645 C644 119.5(3) . . ?
C647 C645 C641 119.0(3) . . ?
C644 C645 C641 108.4(3) . . ?
C633 C646 C650 120.9(3) . . ?
C633 C646 C647 119.8(3) . . ?
C650 C646 C647 107.3(3) . . ?
C645 C647 C648 120.1(3) . . ?
C645 C647 C646 119.9(3) . . ?
C648 C647 C646 108.5(3) . . ?
C629 C648 C649 118.4(3) . . ?
C629 C648 C647 120.7(3) . . ?
C649 C648 C647 107.8(3) . . ?
C608 C649 C648 120.2(3) . . ?
C608 C649 C650 119.5(3) . . ?
C648 C649 C650 108.6(3) . . ?
C652 C650 C646 119.5(3) . . ?
C652 C650 C649 120.3(3) . . ?
C646 C650 C649 107.8(3) . . ?
C634 C651 C652 120.5(3) . . ?
C634 C651 C655 119.7(3) . . ?
C652 C651 C655 107.6(3) . . ?
C650 C652 C651 119.9(3) . . ?
C650 C652 C653 119.8(3) . . ?
C651 C652 C653 107.9(3) . . ?
C609 C653 C654 121.1(3) . . ?
C609 C653 C652 119.5(3) . . ?
C654 C653 C652 108.0(3) . . ?
C613 C654 C653 117.8(3) . . ?
C613 C654 C655 120.1(3) . . ?
C653 C654 C655 108.5(3) . . ?
C657 C655 C654 121.1(3) . . ?
C657 C655 C651 120.0(3) . . ?
C654 C655 C651 108.0(3) . . ?
C635 C656 C657 120.9(3) . . ?
C635 C656 C660 119.2(3) . . ?
C657 C656 C660 108.8(3) . . ?
C655 C657 C656 119.8(3) . . ?
C655 C657 C658 119.1(3) . . ?
C656 C657 C658 107.6(3) . . ?
C614 C658 C659 120.1(3) . . ?
C614 C658 C657 120.3(3) . . ?
C659 C658 C657 107.9(3) . . ?
C618 C659 C658 119.8(3) . . ?
C618 C659 C660 120.1(3) . . ?
C658 C659 C660 108.5(3) . . ?
C637 C660 C659 119.6(3) . . ?
C637 C660 C656 120.1(3) . . ?
C659 C660 C656 107.2(3) . . ?
C62S C61S C66S 120.1(3) . . ?
C62S C61S H61S 120.0 . . ?
C66S C61S H61S 120.0 . . ?
C63S C62S C61S 120.5(3) . . ?
C63S C62S H62S 119.7 . . ?
C61S C62S H62S 119.7 . . ?
C62S C63S C64S 120.1(3) . . ?
C62S C63S H63S 120.0 . . ?
C64S C63S H63S 120.0 . . ?
C63S C64S C65S 120.2(3) . . ?
C63S C64S H64S 119.9 . . ?
C65S C64S H64S 119.9 . . ?
C64S C65S C66S 119.3(3) . . ?
C64S C65S H65S 120.3 . . ?
C66S C65S H65S 120.3 . . ?
C61S C66S C65S 119.7(3) . . ?
C61S C66S C67S 119.8(3) . . ?
C65S C66S C67S 120.5(3) . . ?
N68S C67S C66S 179.5(5) . . ?
C76S C71S C72S 118.5(4) . . ?
C76S C71S H71S 120.7 . . ?
C72S C71S H71S 120.7 . . ?
C73S C72S C71S 120.2(4) . . ?
C73S C72S H72S 119.9 . . ?
C71S C72S H72S 119.9 . . ?
C74S C73S C72S 120.5(4) . . ?
C74S C73S H73S 119.7 . . ?
C72S C73S H73S 119.7 . . ?
C75S C74S C73S 120.3(4) . . ?
C75S C74S H74S 119.8 . . ?
C73S C74S H74S 119.8 . . ?
C74S C75S C76S 120.0(3) . . ?
C74S C75S H75S 120.0 . . ?
C76S C75S H75S 120.0 . . ?
C75S C76S C71S 120.4(4) . . ?
C75S C76S C77S 119.3(4) . . ?
C71S C76S C77S 120.3(4) . . ?
N78S C77S C76S 178.7(5) . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S Cl1 120.44(7) . . ?
C6S C1S Cl1 119.55(7) . . ?
C1S C2S C3S 120.0 . . ?
C1S C2S Cl2 120.50(6) . . ?
C3S C2S Cl2 119.50(6) . . ?
C4S C3S C2S 120.0 . . ?
C4S C3S H3S 120.0 . . ?
C2S C3S H3S 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C3S C4S H4S 120.0 . . ?
C5S 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 . . ?
C12S C11S C16S 120.0 . . ?
C12S C11S Cl3 120.57(17) . . ?
C16S C11S Cl3 119.12(17) . . ?
C11S C12S C13S 120.0 . . ?
C11S C12S Cl4 120.70(16) . . ?
C13S C12S Cl4 119.28(16) . . ?
C12S C13S C14S 120.0 . . ?
C12S C13S H13S 120.0 . . ?
C14S C13S H13S 120.0 . . ?
C15S C14S C13S 120.0 . . ?
C15S C14S H14S 120.0 . . ?
C13S C14S H14S 120.0 . . ?
C14S C15S C16S 120.0 . . ?
C14S C15S H15S 120.0 . . ?
C16S C15S H15S 120.0 . . ?
C15S C16S C11S 120.0 . . ?
C15S C16S H16S 120.0 . . ?
C11S C16S H16S 120.0 . . ?
C21S Cl5 Cl6 143.6(9) . 3_566 ?
C22S Cl6 Cl5 132.7(12) . 3_566 ?
C22S C21S C26S 120.0 . . ?
C22S C21S Cl5 120.51(19) . . ?
C26S C21S Cl5 119.12(19) . . ?
C21S C22S C23S 120.0 . . ?
C21S C22S Cl6 120.68(16) . . ?
C23S C22S Cl6 119.31(17) . . ?
C24S C23S C22S 120.0 . . ?
C24S C23S H23S 120.0 . . ?
C22S C23S H23S 120.0 . . ?
C23S C24S C25S 120.0 . . ?
C23S C24S H24S 120.0 . . ?
C25S 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 Cl7 120.80(16) . . ?
C36S C31S Cl7 119.12(16) . . ?
C33S C32S C31S 120.0 . . ?
C33S C32S Cl8 119.06(15) . . ?
C31S C32S Cl8 120.60(16) . . ?
C34S C33S C32S 120.0 . . ?
C34S C33S H33S 120.0 . . ?
C32S C33S H33S 120.0 . . ?
C33S C34S C35S 120.0 . . ?
C33S C34S H34S 120.0 . . ?
C35S C34S H34S 120.0 . . ?
C34S C35S C36S 120.0 . . ?
C34S C35S H35S 120.0 . . ?
C36S 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 Cl9 120.75(17) . . ?
C46S C41S Cl9 119.12(16) . . ?
C41S C42S C43S 120.0 . . ?
C41S C42S Cl10 120.40(19) . . ?
C43S C42S Cl10 118.92(17) . . ?
C44S C43S C42S 120.0 . . ?
C44S C43S H43S 120.0 . . ?
C42S C43S H43S 120.0 . . ?
C45S C44S C43S 120.0 . . ?
C45S C44S H44S 120.0 . . ?
C43S 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 . . ?
C52S C51S C56S 120.0 . . ?
C52S C51S Cl11 120.78(16) . . ?
C56S C51S Cl11 119.21(16) . . ?
C53S C52S C51S 120.0 . . ?
C53S C52S Cl12 119.09(17) . . ?
C51S C52S Cl12 120.56(18) . . ?
C52S C53S C54S 120.0 . . ?
C52S C53S H53S 120.0 . . ?
C54S C53S H53S 120.0 . . ?
C53S C54S C55S 120.0 . . ?
C53S C54S H54S 120.0 . . ?
C55S C54S H54S 120.0 . . ?
C56S C55S C54S 120.0 . . ?
C56S C55S H55S 120.0 . . ?
C54S C55S H55S 120.0 . . ?
C55S C56S C51S 120.0 . . ?
C55S C56S H56S 120.0 . . ?
C51S C56S H56S 120.0 . . ?
C81S Cl13 Cl13 152.6(9) . 3_675 ?
C82S C81S C86S 120.0 . . ?
C82S C81S Cl13 120.71(16) . . ?
C86S C81S Cl13 119.26(16) . . ?
C81S C82S C83S 120.0 . . ?
C81S C82S Cl14 120.60(18) . . ?
C83S C82S Cl14 119.18(17) . . ?
C84S C83S C82S 120.0 . . ?
C84S C83S H83S 120.0 . . ?
C82S C83S H83S 120.0 . . ?
C85S C84S C83S 120.0 . . ?
C85S C84S H84S 120.0 . . ?
C83S C84S H84S 120.0 . . ?
C84S C85S C86S 120.0 . . ?
C84S C85S H85S 120.0 . . ?
C86S C85S H85S 120.0 . . ?
C85S C86S C81S 120.0 . . ?
C85S C86S H86S 120.0 . . ?
C81S C86S H86S 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
Mn1 N102 2.087(2) . ?
Mn1 N104 2.105(2) . ?
Mn1 N103 2.132(2) . ?
Mn1 N101 2.134(2) . ?
Mn1 N201 2.425(3) . ?
Mn2 N102 2.116(4) . ?
Mn2 N101 2.131(4) . ?
Mn2 N104 2.151(4) . ?
Mn2 N103 2.206(4) . ?
Mn2 N301 2.489(5) . ?
N101 C101 1.368(4) . ?
N101 C104 1.373(4) . ?
N102 C109 1.363(4) . ?
N102 C106 1.374(4) . ?
N103 C111 1.373(4) . ?
N103 C114 1.379(4) . ?
N104 C119 1.373(4) . ?
N104 C116 1.379(4) . ?
C101 C120 1.418(4) . ?
C101 C102 1.446(4) . ?
C102 C103 1.361(4) . ?
C102 H102 0.9300 . ?
C103 C104 1.440(4) . ?
C103 H103 0.9300 . ?
C104 C105 1.410(4) . ?
C105 C106 1.418(4) . ?
C105 C127 1.495(4) . ?
C106 C107 1.449(4) . ?
C107 C108 1.362(4) . ?
C107 H107 0.9300 . ?
C108 C109 1.442(4) . ?
C108 H108 0.9300 . ?
C109 C110 1.422(4) . ?
C110 C111 1.412(4) . ?
C110 C133 1.495(4) . ?
C111 C112 1.449(4) . ?
C112 C113 1.356(4) . ?
C112 H112 0.9300 . ?
C113 C114 1.445(4) . ?
C113 H113 0.9300 . ?
C114 C115 1.403(4) . ?
C115 C116 1.421(4) . ?
C115 C139 1.494(4) . ?
C116 C117 1.446(4) . ?
C117 C118 1.357(4) . ?
C117 H117 0.9300 . ?
C118 C119 1.440(4) . ?
C118 H118 0.9300 . ?
C119 C120 1.423(4) . ?
C120 C121 1.489(4) . ?
C121 C126 1.394(4) . ?
C121 C122 1.397(4) . ?
C122 C123 1.387(4) . ?
C122 H122 0.9300 . ?
C123 C124 1.394(5) . ?
C123 H123 0.9300 . ?
C124 C125 1.374(5) . ?
C124 H124 0.9300 . ?
C125 C126 1.385(4) . ?
C125 H125 0.9300 . ?
C126 H126 0.9300 . ?
C127 C128 1.386(5) . ?
C127 C132 1.397(4) . ?
C128 C129 1.389(5) . ?
C128 H128 0.9300 . ?
C129 C130 1.408(7) . ?
C129 H129 0.9300 . ?
C130 C131 1.370(7) . ?
C130 H130 0.9300 . ?
C131 C132 1.388(5) . ?
C131 H131 0.9300 . ?
C132 H132 0.9300 . ?
C133 C138 1.382(5) . ?
C133 C134 1.388(4) . ?
C134 C135 1.399(5) . ?
C134 H134 0.9300 . ?
C135 C136 1.381(7) . ?
C135 H135 0.9300 . ?
C136 C137 1.385(7) . ?
C136 H136 0.9300 . ?
C137 C138 1.386(5) . ?
C137 H137 0.9300 . ?
C138 H138 0.9300 . ?
C139 C144 1.397(4) . ?
C139 C140 1.403(4) . ?
C140 C141 1.392(4) . ?
C140 H140 0.9300 . ?
C141 C142 1.374(5) . ?
C141 H141 0.9300 . ?
C142 C143 1.380(5) . ?
C142 H142 0.9300 . ?
C143 C144 1.395(5) . ?
C143 H143 0.9300 . ?
C144 H144 0.9300 . ?
N201 C205 1.474(4) . ?
N201 C202 1.474(4) . ?
N201 C201 1.488(4) . ?
N202 C206 1.498(4) . ?
N202 C203 1.500(4) . ?
N202 C207 1.502(4) . ?
N202 C204 1.517(4) . ?
C201 C203 1.504(5) . ?
C201 H20A 0.9700 . ?
C201 H20B 0.9700 . ?
C202 C204 1.505(4) . ?
C202 H20C 0.9700 . ?
C202 H20D 0.9700 . ?
C203 H20E 0.9700 . ?
C203 H20F 0.9700 . ?
C204 H20G 0.9700 . ?
C204 H20H 0.9700 . ?
C205 H20I 0.9600 . ?
C205 H20J 0.9600 . ?
C205 H20K 0.9600 . ?
C206 H20L 0.9600 . ?
C206 H20M 0.9600 . ?
C206 H20N 0.9600 . ?
C207 H20O 0.9600 . ?
C207 H20P 0.9600 . ?
C207 H20Q 0.9600 . ?
N301 C302 1.424(5) . ?
N301 C301 1.452(5) . ?
N301 C305 1.467(5) . ?
N302 C303 1.485(6) . ?
N302 C304 1.491(5) . ?
N302 C306 1.499(5) . ?
N302 C307 1.504(4) . ?
C301 C303 1.492(7) . ?
C301 H30A 0.9700 . ?
C301 H30B 0.9700 . ?
C302 C304 1.516(7) . ?
C302 H30C 0.9700 . ?
C302 H30D 0.9700 . ?
C303 H30E 0.9700 . ?
C303 H30F 0.9700 . ?
C304 H30G 0.9700 . ?
C304 H30H 0.9700 . ?
C305 H30I 0.9600 . ?
C305 H30J 0.9600 . ?
C305 H30K 0.9600 . ?
C306 H30L 0.9600 . ?
C306 H30M 0.9600 . ?
C306 H30N 0.9600 . ?
C307 H30O 0.9600 . ?
C307 H30P 0.9600 . ?
C307 H30Q 0.9600 . ?
C401 C406 1.520(3) . ?
C401 C402 1.538(3) . ?
C401 C405 1.540(3) . ?
C401 C401 1.588(4) 4_655 ?
C402 C411 1.377(4) . ?
C402 C403 1.431(4) . ?
C403 C416 1.401(3) . ?
C403 C404 1.463(4) . ?
C404 C421 1.399(4) . ?
C404 C405 1.437(3) . ?
C405 C426 1.373(3) . ?
C406 C407 1.420(3) . ?
C406 C410 1.423(3) . ?
C407 C430 1.412(4) . ?
C407 C408 1.456(4) . ?
C408 C449 1.389(4) . ?
C408 C409 1.439(3) . ?
C409 C453 1.381(4) . ?
C409 C410 1.462(3) . ?
C410 C412 1.401(4) . ?
C411 C415 1.450(4) . ?
C411 C412 1.458(4) . ?
C412 C413 1.437(4) . ?
C413 C454 1.414(4) . ?
C413 C414 1.453(4) . ?
C414 C458 1.392(4) . ?
C414 C415 1.441(4) . ?
C415 C417 1.400(4) . ?
C416 C417 1.446(4) . ?
C416 C420 1.447(4) . ?
C417 C418 1.446(4) . ?
C418 C459 1.400(4) . ?
C418 C419 1.443(4) . ?
C419 C438 1.381(4) . ?
C419 C420 1.470(4) . ?
C420 C422 1.356(4) . ?
C421 C425 1.433(4) . ?
C421 C422 1.457(4) . ?
C422 C423 1.464(4) . ?
C423 C439 1.388(4) . ?
C423 C424 1.440(4) . ?
C424 C443 1.403(4) . ?
C424 C425 1.460(4) . ?
C425 C427 1.395(4) . ?
C426 C427 1.454(3) . ?
C426 C430 1.460(4) . ?
C427 C428 1.459(4) . ?
C428 C444 1.388(4) . ?
C428 C429 1.454(4) . ?
C429 C448 1.407(4) . ?
C429 C430 1.432(4) . ?
C431 C436 1.386(4) . ?
C431 C432 1.448(4) . ?
C431 C435 1.454(4) . ?
C432 C441 1.389(4) . ?
C432 C433 1.449(4) . ?
C433 C446 1.384(4) . ?
C433 C434 1.450(4) . ?
C434 C451 1.384(4) . ?
C434 C435 1.454(4) . ?
C435 C456 1.389(4) . ?
C436 C437 1.447(4) . ?
C436 C440 1.465(4) . ?
C437 C460 1.386(4) . ?
C437 C438 1.454(4) . ?
C438 C439 1.464(4) . ?
C439 C440 1.451(4) . ?
C440 C442 1.377(5) . ?
C441 C445 1.451(4) . ?
C441 C442 1.474(4) . ?
C442 C443 1.440(4) . ?
C443 C444 1.461(4) . ?
C444 C445 1.450(4) . ?
C445 C447 1.399(4) . ?
C446 C450 1.448(4) . ?
C446 C447 1.463(4) . ?
C447 C448 1.441(4) . ?
C448 C449 1.440(4) . ?
C449 C450 1.457(4) . ?
C450 C452 1.380(4) . ?
C451 C452 1.450(4) . ?
C451 C455 1.458(4) . ?
C452 C453 1.455(4) . ?
C453 C454 1.440(4) . ?
C454 C455 1.441(4) . ?
C455 C457 1.383(4) . ?
C456 C457 1.441(4) . ?
C456 C460 1.461(4) . ?
C457 C458 1.464(4) . ?
C458 C459 1.449(4) . ?
C459 C460 1.453(4) . ?
C501 C506 1.519(3) . ?
C501 C502 1.537(3) . ?
C501 C505 1.541(3) . ?
C501 C501 1.586(4) 4_556 ?
C502 C511 1.377(4) . ?
C502 C503 1.431(4) . ?
C503 C516 1.400(4) . ?
C503 C504 1.464(4) . ?
C504 C521 1.398(4) . ?
C504 C505 1.437(4) . ?
C505 C526 1.374(4) . ?
C506 C507 1.419(3) . ?
C506 C510 1.423(4) . ?
C507 C530 1.413(4) . ?
C507 C508 1.455(4) . ?
C508 C549 1.388(4) . ?
C508 C509 1.437(4) . ?
C509 C553 1.381(4) . ?
C509 C510 1.463(4) . ?
C510 C512 1.402(4) . ?
C511 C515 1.450(4) . ?
C511 C512 1.460(4) . ?
C512 C513 1.436(4) . ?
C513 C554 1.415(4) . ?
C513 C514 1.452(4) . ?
C514 C558 1.391(4) . ?
C514 C515 1.440(4) . ?
C515 C517 1.400(4) . ?
C516 C517 1.447(4) . ?
C516 C520 1.447(4) . ?
C517 C518 1.445(4) . ?
C518 C559 1.400(4) . ?
C518 C519 1.443(4) . ?
C519 C538 1.381(4) . ?
C519 C520 1.470(4) . ?
C520 C522 1.357(4) . ?
C521 C525 1.433(4) . ?
C521 C522 1.455(4) . ?
C522 C523 1.464(4) . ?
C523 C539 1.387(4) . ?
C523 C524 1.441(4) . ?
C524 C543 1.403(4) . ?
C524 C525 1.461(4) . ?
C525 C527 1.395(4) . ?
C526 C527 1.455(4) . ?
C526 C530 1.459(4) . ?
C527 C528 1.461(4) . ?
C528 C544 1.389(4) . ?
C528 C529 1.455(4) . ?
C529 C548 1.407(4) . ?
C529 C530 1.433(4) . ?
C531 C536 1.386(4) . ?
C531 C532 1.447(4) . ?
C531 C535 1.454(4) . ?
C532 C541 1.389(4) . ?
C532 C533 1.450(4) . ?
C533 C546 1.383(4) . ?
C533 C534 1.452(4) . ?
C534 C551 1.384(4) . ?
C534 C535 1.454(4) . ?
C535 C556 1.388(4) . ?
C536 C537 1.447(4) . ?
C536 C540 1.465(4) . ?
C537 C560 1.387(5) . ?
C537 C538 1.453(4) . ?
C538 C539 1.464(4) . ?
C539 C540 1.452(4) . ?
C540 C542 1.377(5) . ?
C541 C545 1.452(4) . ?
C541 C542 1.475(5) . ?
C542 C543 1.440(4) . ?
C543 C544 1.461(4) . ?
C544 C545 1.451(4) . ?
C545 C547 1.400(4) . ?
C546 C550 1.450(4) . ?
C546 C547 1.465(4) . ?
C547 C548 1.441(4) . ?
C548 C549 1.439(4) . ?
C549 C550 1.456(4) . ?
C550 C552 1.381(4) . ?
C551 C552 1.448(4) . ?
C551 C555 1.460(4) . ?
C552 C553 1.456(4) . ?
C553 C554 1.440(4) . ?
C554 C555 1.443(4) . ?
C555 C557 1.384(4) . ?
C556 C557 1.441(4) . ?
C556 C560 1.461(4) . ?
C557 C558 1.464(4) . ?
C558 C559 1.448(4) . ?
C559 C560 1.453(4) . ?
C601 C606 1.520(3) . ?
C601 C602 1.537(3) . ?
C601 C605 1.541(3) . ?
C601 C601 1.599(6) 4_556 ?
C602 C611 1.377(4) . ?
C602 C603 1.431(4) . ?
C603 C616 1.401(4) . ?
C603 C604 1.463(4) . ?
C604 C621 1.399(4) . ?
C604 C605 1.437(4) . ?
C605 C626 1.373(4) . ?
C606 C607 1.420(4) . ?
C606 C610 1.423(4) . ?
C607 C630 1.413(4) . ?
C607 C608 1.455(4) . ?
C608 C649 1.388(4) . ?
C608 C609 1.438(4) . ?
C609 C653 1.381(4) . ?
C609 C610 1.462(4) . ?
C610 C612 1.402(4) . ?
C611 C615 1.450(4) . ?
C611 C612 1.459(4) . ?
C612 C613 1.436(4) . ?
C613 C654 1.414(4) . ?
C613 C614 1.452(4) . ?
C614 C658 1.391(4) . ?
C614 C615 1.441(4) . ?
C615 C617 1.400(4) . ?
C616 C617 1.447(4) . ?
C616 C620 1.447(4) . ?
C617 C618 1.446(4) . ?
C618 C659 1.399(4) . ?
C618 C619 1.443(5) . ?
C619 C638 1.381(4) . ?
C619 C620 1.470(4) . ?
C620 C622 1.356(4) . ?
C621 C625 1.433(4) . ?
C621 C622 1.456(4) . ?
C622 C623 1.464(4) . ?
C623 C639 1.388(4) . ?
C623 C624 1.440(4) . ?
C624 C643 1.404(4) . ?
C624 C625 1.460(4) . ?
C625 C627 1.395(4) . ?
C626 C627 1.454(4) . ?
C626 C630 1.459(4) . ?
C627 C628 1.460(4) . ?
C628 C644 1.388(4) . ?
C628 C629 1.454(4) . ?
C629 C648 1.407(4) . ?
C629 C630 1.433(4) . ?
C631 C636 1.386(4) . ?
C631 C632 1.447(4) . ?
C631 C635 1.455(4) . ?
C632 C641 1.389(4) . ?
C632 C633 1.450(4) . ?
C633 C646 1.384(4) . ?
C633 C634 1.451(4) . ?
C634 C651 1.384(4) . ?
C634 C635 1.454(4) . ?
C635 C656 1.389(4) . ?
C636 C637 1.448(5) . ?
C636 C640 1.465(5) . ?
C637 C660 1.387(5) . ?
C637 C638 1.453(4) . ?
C638 C639 1.464(5) . ?
C639 C640 1.452(4) . ?
C640 C642 1.377(5) . ?
C641 C645 1.451(4) . ?
C641 C642 1.475(5) . ?
C642 C643 1.440(4) . ?
C643 C644 1.461(4) . ?
C644 C645 1.451(4) . ?
C645 C647 1.400(4) . ?
C646 C650 1.448(4) . ?
C646 C647 1.464(4) . ?
C647 C648 1.442(4) . ?
C648 C649 1.439(4) . ?
C649 C650 1.456(4) . ?
C650 C652 1.380(4) . ?
C651 C652 1.449(4) . ?
C651 C655 1.459(4) . ?
C652 C653 1.455(4) . ?
C653 C654 1.440(4) . ?
C654 C655 1.442(4) . ?
C655 C657 1.383(4) . ?
C656 C657 1.441(4) . ?
C656 C660 1.461(4) . ?
C657 C658 1.464(4) . ?
C658 C659 1.449(4) . ?
C659 C660 1.453(4) . ?
C61S C62S 1.381(5) . ?
C61S C66S 1.387(5) . ?
C61S H61S 0.9300 . ?
C62S C63S 1.371(5) . ?
C62S H62S 0.9300 . ?
C63S C64S 1.382(6) . ?
C63S H63S 0.9300 . ?
C64S C65S 1.394(6) . ?
C64S H64S 0.9300 . ?
C65S C66S 1.395(5) . ?
C65S H65S 0.9300 . ?
C66S C67S 1.448(5) . ?
C67S N68S 1.165(5) . ?
C71S C76S 1.385(6) . ?
C71S C72S 1.396(6) . ?
C71S H71S 0.9300 . ?
C72S C73S 1.368(6) . ?
C72S H72S 0.9300 . ?
C73S C74S 1.366(6) . ?
C73S H73S 0.9300 . ?
C74S C75S 1.365(5) . ?
C74S H74S 0.9300 . ?
C75S C76S 1.380(5) . ?
C75S H75S 0.9300 . ?
C76S C77S 1.451(6) . ?
C77S N78S 1.132(6) . ?
Cl1 C1S 1.7379(19) . ?
Cl2 C2S 1.7368(19) . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C2S C3S 1.3900 . ?
C3S C4S 1.3900 . ?
C3S H3S 0.9300 . ?
C4S C5S 1.3900 . ?
C4S H4S 0.9300 . ?
C5S C6S 1.3900 . ?
C5S H5S 0.9300 . ?
C6S H6S 0.9300 . ?
Cl3 C11S 1.739(2) . ?
Cl4 C12S 1.737(2) . ?
C11S C12S 1.3900 . ?
C11S C16S 1.3900 . ?
C12S C13S 1.3900 . ?
C13S C14S 1.3900 . ?
C13S H13S 0.9300 . ?
C14S C15S 1.3900 . ?
C14S H14S 0.9300 . ?
C15S C16S 1.3900 . ?
C15S H15S 0.9300 . ?
C16S H16S 0.9300 . ?
Cl5 C21S 1.738(2) . ?
Cl5 Cl6 2.281(19) 3_566 ?
Cl6 C22S 1.737(2) . ?
Cl6 Cl5 2.281(19) 3_566 ?
C21S C22S 1.3900 . ?
C21S C26S 1.3900 . ?
C22S C23S 1.3900 . ?
C23S C24S 1.3900 . ?
C23S H23S 0.9300 . ?
C24S C25S 1.3900 . ?
C24S H24S 0.9300 . ?
C25S C26S 1.3900 . ?
C25S H25S 0.9300 . ?
C26S H26S 0.9300 . ?
Cl7 C31S 1.737(2) . ?
Cl8 C32S 1.737(2) . ?
C31S C32S 1.3900 . ?
C31S C36S 1.3900 . ?
C32S C33S 1.3900 . ?
C33S C34S 1.3900 . ?
C33S H33S 0.9300 . ?
C34S C35S 1.3900 . ?
C34S H34S 0.9300 . ?
C35S C36S 1.3900 . ?
C35S H35S 0.9300 . ?
C36S H36S 0.9300 . ?
Cl9 C41S 1.739(2) . ?
Cl10 C42S 1.738(2) . ?
C41S C42S 1.3900 . ?
C41S C46S 1.3900 . ?
C42S C43S 1.3900 . ?
C43S C44S 1.3900 . ?
C43S H43S 0.9300 . ?
C44S C45S 1.3900 . ?
C44S H44S 0.9300 . ?
C45S C46S 1.3900 . ?
C45S H45S 0.9300 . ?
C46S H46S 0.9300 . ?
Cl11 C51S 1.738(2) . ?
Cl12 C52S 1.737(2) . ?
C51S C52S 1.3900 . ?
C51S C56S 1.3900 . ?
C52S C53S 1.3900 . ?
C53S C54S 1.3900 . ?
C53S H53S 0.9300 . ?
C54S C55S 1.3900 . ?
C54S H54S 0.9300 . ?
C55S C56S 1.3900 . ?
C55S H55S 0.9300 . ?
C56S H56S 0.9300 . ?
Cl13 C81S 1.737(2) . ?
Cl13 Cl13 2.163(19) 3_675 ?
Cl14 C82S 1.737(2) . ?
C81S C82S 1.3900 . ?
C81S C86S 1.3900 . ?
C82S C83S 1.3900 . ?
C83S C84S 1.3900 . ?
C83S H83S 0.9300 . ?
C84S C85S 1.3900 . ?
C84S H84S 0.9300 . ?
C85S C86S 1.3900 . ?
C85S H85S 0.9300 . ?
C86S H86S 0.9300 . ?
