#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/53/4315314.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_4315314
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           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 14:58:44 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                 110.072(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.365(3)
_cell_length_b                   15.4664(8)
_cell_length_c                   30.563(8)
_cell_measurement_reflns_used    16356
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.7210
_cell_measurement_theta_min      2.8201
_cell_volume                     12594(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      200(2)
_diffrn_detector_area_resol_mean 10.4752
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_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  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            50649
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    0.264
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.90
_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    1.512
_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         0.571
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     925
_refine_ls_number_reflns         14906
_refine_ls_number_restraints     687
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.1193
_refine_ls_R_factor_gt           0.0752
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1253P)²+9.0137P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2175
_refine_ls_wR_factor_ref         0.2442
_reflns_number_gt                8932
_reflns_number_total             14906
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic100061e_si_002.cif
_cod_data_source_block           MnTPP_C60_TMP_200K
_cod_original_cell_volume        12594(3)
_cod_original_formula_sum        'C204 H80 Cl4 Mn1 N10'
_cod_database_code               4315314
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
Mn Mn -0.01658(3) 0.10955(4) 0.24091(3) 0.0335(2) Uani 0.50 1 d PU . .
N1 N 0.0000 -0.02404(18) 0.2500 0.0369(6) Uani 1 2 d SU . .
N2 N 0.0000 0.24170(17) 0.2500 0.0374(6) Uani 1 2 d SU . .
N3 N 0.02219(8) 0.10823(12) 0.19144(7) 0.0358(5) Uani 1 1 d U . .
C101 C 0.00870(8) -0.16559(14) 0.23209(8) 0.0300(5) Uani 1 1 d U . .
H101 H 0.0166 -0.2152 0.2176 0.036 Uiso 1 1 calc R . .
C102 C 0.01317(9) -0.07705(15) 0.21972(8) 0.0314(5) Uani 1 1 d U . .
C103 C 0.02776(9) -0.04978(15) 0.18221(8) 0.0323(5) Uani 1 1 d U . .
C104 C 0.03095(9) 0.03699(15) 0.16861(8) 0.0327(5) Uani 1 1 d U . .
C105 C 0.04214(9) 0.06425(16) 0.12823(8) 0.0338(5) Uani 1 1 d U . .
H105 H 0.0494 0.0277 0.1064 0.041 Uiso 1 1 calc R . .
C106 C 0.04034(9) 0.15192(16) 0.12722(9) 0.0348(5) Uani 1 1 d U . .
H106 H 0.0461 0.1883 0.1045 0.042 Uiso 1 1 calc R . .
C107 C 0.02801(9) 0.17965(15) 0.16707(9) 0.0330(5) Uani 1 1 d U . .
C108 C 0.02222(9) 0.26629(15) 0.17911(9) 0.0332(5) Uani 1 1 d U . .
C109 C 0.00962(9) 0.29424(15) 0.21778(8) 0.0323(5) Uani 1 1 d U . .
C110 C 0.00614(9) 0.38287(14) 0.23046(9) 0.0341(5) Uani 1 1 d U . .
H110 H 0.0115 0.4324 0.2144 0.041 Uiso 1 1 calc R . .
C111 C 0.04192(9) -0.12050(14) 0.15563(8) 0.0319(5) Uani 1 1 d U . .
C112 C 0.00752(10) -0.18428(16) 0.13260(9) 0.0395(6) Uani 1 1 d U . .
H112 H -0.0266 -0.1790 0.1302 0.047 Uiso 1 1 calc R . .
C113 C 0.02276(12) -0.25511(18) 0.11319(10) 0.0481(6) Uani 1 1 d U . .
H113 H -0.0007 -0.2991 0.0984 0.058 Uiso 1 1 calc R . .
C114 C 0.07201(12) -0.26201(18) 0.11521(10) 0.0501(7) Uani 1 1 d U . .
H114 H 0.0823 -0.3108 0.1019 0.060 Uiso 1 1 calc R . .
C115 C 0.10632(11) -0.19815(17) 0.13659(10) 0.0449(6) Uani 1 1 d U . .
H115 H 0.1400 -0.2023 0.1375 0.054 Uiso 1 1 calc R . .
C116 C 0.09113(10) -0.12822(16) 0.15668(9) 0.0370(5) Uani 1 1 d U . .
H116 H 0.1148 -0.0846 0.1715 0.044 Uiso 1 1 calc R . .
C117 C 0.03297(10) 0.33647(15) 0.15042(9) 0.0369(5) Uani 1 1 d U . .
C118 C -0.00411(13) 0.39318(18) 0.12506(11) 0.0534(7) Uani 1 1 d U . .
H118 H -0.0378 0.3839 0.1232 0.064 Uiso 1 1 calc R . .
C119 C 0.00730(16) 0.4631(2) 0.10237(14) 0.0740(10) Uani 1 1 d U . .
H119 H -0.0185 0.5016 0.0851 0.089 Uiso 1 1 calc R . .
C120 C 0.05663(17) 0.4770(2) 0.10487(14) 0.0730(10) Uani 1 1 d U . .
H120 H 0.0648 0.5257 0.0899 0.088 Uiso 1 1 calc R . .
C121 C 0.09355(14) 0.4198(2) 0.12924(13) 0.0633(8) Uani 1 1 d U . .
H121 H 0.1271 0.4282 0.1303 0.076 Uiso 1 1 calc R . .
C122 C 0.08207(11) 0.35057(18) 0.15204(10) 0.0466(6) Uani 1 1 d U . .
H122 H 0.1079 0.3120 0.1691 0.056 Uiso 1 1 calc R . .
N4 N -0.10697(8) 0.12993(15) 0.19435(8) 0.0451(5) Uani 1 1 d U . .
N5 N -0.12383(8) 0.04528(15) 0.10463(8) 0.0433(5) Uani 1 1 d U . .
C201 C -0.11197(11) -0.00219(18) 0.15008(10) 0.0471(6) Uani 1 1 d U . .
H20A H -0.1280 -0.0599 0.1441 0.056 Uiso 1 1 calc R . .
H20B H -0.0752 -0.0109 0.1638 0.056 Uiso 1 1 calc R . .
C202 C -0.10248(11) 0.1344(2) 0.11508(10) 0.0506(7) Uani 1 1 d U . .
H20C H -0.1129 0.1688 0.0860 0.061 Uiso 1 1 calc R . .
H20D H -0.0654 0.1309 0.1268 0.061 Uiso 1 1 calc R . .
C203 C -0.12952(11) 0.04464(18) 0.18442(10) 0.0475(6) Uani 1 1 d U . .
H20E H -0.1665 0.0503 0.1718 0.057 Uiso 1 1 calc R . .
H20F H -0.1205 0.0108 0.2136 0.057 Uiso 1 1 calc R . .
C204 C -0.11951(11) 0.17955(18) 0.15071(11) 0.0518(7) Uani 1 1 d U . .
H20G H -0.1034 0.2371 0.1575 0.062 Uiso 1 1 calc R . .
H20H H -0.1563 0.1883 0.1377 0.062 Uiso 1 1 calc R . .
C205 C -0.12638(12) 0.1763(2) 0.22663(12) 0.0660(9) Uani 1 1 d U . .
H20I H -0.1185 0.1434 0.2557 0.099 Uiso 1 1 calc R . .
H20J H -0.1629 0.1827 0.2124 0.099 Uiso 1 1 calc R . .
H20K H -0.1108 0.2335 0.2333 0.099 Uiso 1 1 calc R . .
C206 C -0.09937(14) -0.0014(3) 0.07516(13) 0.0707(9) Uani 1 1 d U . .
H20L H -0.1066 0.0290 0.0455 0.106 Uiso 1 1 calc R . .
H20M H -0.1125 -0.0605 0.0693 0.106 Uiso 1 1 calc R . .
H20N H -0.0630 -0.0034 0.0914 0.106 Uiso 1 1 calc R . .
C207 C -0.17929(10) 0.0465(2) 0.07812(11) 0.0512(7) Uani 1 1 d U . .
H20O H -0.1868 0.0904 0.0536 0.077 Uiso 1 1 calc R . .
H20P H -0.1973 0.0602 0.0994 0.077 Uiso 1 1 calc R . .
H20Q H -0.1899 -0.0104 0.0641 0.077 Uiso 1 1 calc R . .
C301 C 0.35854(12) 0.2723(2) 0.11921(12) 0.0562(5) Uani 1 1 d U A 1
C302 C 0.37375(12) 0.1949(2) 0.10047(11) 0.0564(5) Uani 1 1 d U A 1
C303 C 0.40825(10) 0.1456(2) 0.13831(11) 0.0514(5) Uani 1 1 d U A 1
C304 C 0.41503(10) 0.19372(19) 0.18058(11) 0.0477(4) Uani 1 1 d U A 1
C305 C 0.38437(10) 0.27083(18) 0.16921(11) 0.0501(4) Uani 1 1 d U A 1
C306 C 0.30946(13) 0.3032(2) 0.10126(13) 0.0641(5) Uani 1 1 d U A 1
C307 C 0.28484(13) 0.33407(19) 0.13237(14) 0.0645(5) Uani 1 1 d U A 1
C308 C 0.23170(13) 0.3077(2) 0.11335(15) 0.0671(5) Uani 1 1 d U A 1
C309 C 0.22441(12) 0.2618(2) 0.07034(13) 0.0658(5) Uani 1 1 d U A 1
C310 C 0.27278(13) 0.2585(2) 0.06309(12) 0.0668(5) Uani 1 1 d U A 1
C311 C 0.33812(13) 0.1518(3) 0.06320(11) 0.0640(5) Uani 1 1 d U A 1
C312 C 0.28709(14) 0.1841(3) 0.04450(11) 0.0671(5) Uani 1 1 d U A 1
C313 C 0.25278(13) 0.1101(2) 0.03182(11) 0.0651(6) Uani 1 1 d U A 1
C314 C 0.28267(13) 0.0340(3) 0.04365(11) 0.0641(5) Uani 1 1 d U A 1
C315 C 0.33689(13) 0.0593(2) 0.06341(11) 0.0624(5) Uani 1 1 d U A 1
C316 C 0.40593(10) 0.0563(2) 0.13795(12) 0.0548(5) Uani 1 1 d U A 1
C317 C 0.36919(12) 0.0117(2) 0.09929(12) 0.0605(5) Uani 1 1 d U A 1
C318 C 0.35209(12) -0.0615(2) 0.11834(14) 0.0651(5) Uani 1 1 d U A 1
C319 C 0.37752(12) -0.0630(2) 0.16850(14) 0.0635(5) Uani 1 1 d U A 1
C320 C 0.41134(10) 0.0116(2) 0.17999(12) 0.0562(5) Uani 1 1 d U A 1
C321 C 0.42021(10) 0.1494(2) 0.22156(11) 0.0496(4) Uani 1 1 d U A 1
C322 C 0.41824(10) 0.0567(2) 0.22111(11) 0.0532(5) Uani 1 1 d U A 1
C323 C 0.39227(11) 0.0289(2) 0.25174(12) 0.0593(5) Uani 1 1 d U A 1
C324 C 0.37798(12) 0.1058(2) 0.27156(11) 0.0602(5) Uani 1 1 d U A 1
C325 C 0.39490(11) 0.1811(2) 0.25217(10) 0.0540(5) Uani 1 1 d U A 1
C326 C 0.36043(11) 0.30080(18) 0.19886(12) 0.0546(5) Uani 1 1 d U A 1
C327 C 0.36581(12) 0.2547(2) 0.24121(11) 0.0563(5) Uani 1 1 d U A 1
C328 C 0.31796(12) 0.2577(2) 0.24855(12) 0.0606(5) Uani 1 1 d U A 1
C329 C 0.28313(13) 0.3059(2) 0.21141(14) 0.0647(5) Uani 1 1 d U A 1
C330 C 0.30937(12) 0.33290(18) 0.18029(14) 0.0616(5) Uani 1 1 d U A 1
C331 C 0.22661(12) -0.0534(2) 0.19145(12) 0.0562(5) Uani 1 1 d U A 1
C332 C 0.21234(12) 0.0232(2) 0.21136(11) 0.0564(5) Uani 1 1 d U A 1
C333 C 0.17748(10) 0.0722(2) 0.17366(11) 0.0514(5) Uani 1 1 d U A 1
C334 C 0.16953(10) 0.02547(19) 0.13017(11) 0.0477(4) Uani 1 1 d U A 1
C335 C 0.20044(10) -0.05169(18) 0.14131(11) 0.0501(4) Uani 1 1 d U A 1
C336 C 0.27593(13) -0.0841(2) 0.20930(13) 0.0641(5) Uani 1 1 d U A 1
C337 C 0.29972(13) -0.11402(18) 0.17870(15) 0.0645(5) Uani 1 1 d U A 1
C338 C 0.35304(13) -0.0869(2) 0.19858(15) 0.0671(5) Uani 1 1 d U A 1
C339 C 0.36025(12) -0.0417(2) 0.24044(13) 0.0658(5) Uani 1 1 d U A 1
C340 C 0.31213(13) -0.0387(2) 0.24752(12) 0.0668(5) Uani 1 1 d U A 1
C341 C 0.24766(13) 0.0674(3) 0.24789(11) 0.0640(5) Uani 1 1 d U A 1
C342 C 0.29920(14) 0.0347(3) 0.26652(11) 0.0671(5) Uani 1 1 d U A 1
C343 C 0.33213(13) 0.1089(2) 0.27869(11) 0.0651(6) Uani 1 1 d U A 1
C344 C 0.30207(13) 0.1854(3) 0.26678(11) 0.0641(5) Uani 1 1 d U A 1
C345 C 0.24943(13) 0.1586(3) 0.24796(11) 0.0624(5) Uani 1 1 d U A 1
C346 C 0.17897(10) 0.1621(2) 0.17340(12) 0.0548(5) Uani 1 1 d U A 1
C347 C 0.21580(12) 0.2074(2) 0.21177(12) 0.0605(5) Uani 1 1 d U A 1
C348 C 0.23325(12) 0.2813(2) 0.19342(14) 0.0651(5) Uani 1 1 d U A 1
C349 C 0.20667(12) 0.2822(2) 0.14238(14) 0.0635(5) Uani 1 1 d U A 1
C350 C 0.17323(10) 0.2086(2) 0.13103(12) 0.0562(5) Uani 1 1 d U A 1
C351 C 0.16415(10) 0.0698(2) 0.08942(11) 0.0496(4) Uani 1 1 d U A 1
C352 C 0.16610(10) 0.1635(2) 0.08984(11) 0.0532(5) Uani 1 1 d U A 1
C353 C 0.19224(11) 0.1904(2) 0.05855(12) 0.0593(5) Uani 1 1 d U A 1
C354 C 0.20660(12) 0.1139(2) 0.03896(11) 0.0602(5) Uani 1 1 d U A 1
C355 C 0.18928(11) 0.0383(2) 0.05783(10) 0.0540(5) Uani 1 1 d U A 1
C356 C 0.22406(11) -0.08045(19) 0.11095(12) 0.0546(5) Uani 1 1 d U A 1
C357 C 0.21863(12) -0.0353(2) 0.06893(11) 0.0563(5) Uani 1 1 d U A 1
C358 C 0.26742(12) -0.0388(2) 0.06228(12) 0.0606(5) Uani 1 1 d U A 1
C359 C 0.30172(13) -0.0861(2) 0.09941(14) 0.0647(5) Uani 1 1 d U A 1
C360 C 0.27608(13) -0.11303(18) 0.13127(14) 0.0616(5) Uani 1 1 d U A 1
C11S C -0.32308(14) 0.0759(2) 0.03435(12) 0.0626(8) Uani 1 1 d U . .
H11S H -0.3386 0.0569 0.0031 0.075 Uiso 1 1 calc R . .
C12S C -0.31670(15) 0.0200(2) 0.07062(14) 0.0720(9) Uani 1 1 d U . .
H12S H -0.3275 -0.0383 0.0644 0.086 Uiso 1 1 calc R . .
C13S C -0.29525(14) 0.0464(3) 0.11497(14) 0.0757(10) Uani 1 1 d U . .
H13S H -0.2910 0.0066 0.1397 0.091 Uiso 1 1 calc R . .
C14S C -0.27974(15) 0.1289(3) 0.12471(13) 0.0799(10) Uani 1 1 d U . .
H14S H -0.2650 0.1469 0.1562 0.096 Uiso 1 1 calc R . .
C15S C -0.28513(14) 0.1871(2) 0.08930(15) 0.0736(9) Uani 1 1 d U . .
H15S H -0.2742 0.2451 0.0962 0.088 Uiso 1 1 calc R . .
C16S C -0.30659(12) 0.1606(2) 0.04362(12) 0.0589(8) Uani 1 1 d U . .
C17S C -0.31092(17) 0.2178(3) 0.00554(18) 0.1012(15) Uani 1 1 d U . .
N1S N -0.3147(2) 0.2626(4) -0.0250(2) 0.168(3) Uani 1 1 d U . .
Cl1 Cl -0.0747(2) 0.2661(5) 0.0137(2) 0.130(2) Uani 0.298(3) 1 d PDU B 1
Cl2 Cl -0.0692(2) 0.0805(4) -0.02574(17) 0.1006(16) Uani 0.298(3) 1 d PDU B 1
C1S C -0.0209(2) 0.2327(4) 0.0036(3) 0.086(4) Uani 0.298(3) 1 d PGDU B 1
C2S C -0.0181(2) 0.1500(4) -0.0131(4) 0.090(4) Uani 0.298(3) 1 d PGDU B 1
C3S C 0.0251(3) 0.1235(6) -0.0210(5) 0.141(9) Uani 0.298(3) 1 d PGDU B 1
H3S H 0.0270 0.0669 -0.0324 0.170 Uiso 0.298(3) 1 calc PR B 1
C4S C 0.0655(3) 0.1797(7) -0.0122(5) 0.110(6) Uani 0.298(3) 1 d PGDU B 1
H4S H 0.0951 0.1616 -0.0176 0.132 Uiso 0.298(3) 1 calc PR B 1
C5S C 0.0627(3) 0.2625(7) 0.0045(6) 0.104(4) Uani 0.298(3) 1 d PGDU B 1
H5S H 0.0904 0.3009 0.0105 0.124 Uiso 0.298(3) 1 calc PR B 1
C6S C 0.0195(3) 0.2890(5) 0.0124(5) 0.097(4) Uani 0.298(3) 1 d PGDU B 1
H6S H 0.0176 0.3455 0.0238 0.116 Uiso 0.298(3) 1 calc PR B 1
Cl3 Cl -0.06145(19) 0.1840(5) 0.0041(2) 0.201(3) Uani 0.450(4) 1 d PDU C 2
Cl4 Cl 0.0333(2) 0.0890(3) -0.00553(19) 0.189(3) Uani 0.450(4) 1 d PDU C 2
C21S C -0.0097(2) 0.2426(4) 0.0032(3) 0.124(3) Uani 0.450(4) 1 d PGDU C 2
C22S C 0.0317(2) 0.2009(4) -0.0015(3) 0.113(3) Uani 0.450(4) 1 d PGDU C 2
C23S C 0.0721(2) 0.2490(5) -0.0040(3) 0.148(4) Uani 0.450(4) 1 d PGDU C 2
H23S H 0.1004 0.2206 -0.0072 0.177 Uiso 0.450(4) 1 calc PR C 2
C24S C 0.0711(3) 0.3387(5) -0.0018(3) 0.145(4) Uani 0.450(4) 1 d PGDU C 2
H24S H 0.0987 0.3716 -0.0035 0.174 Uiso 0.450(4) 1 calc PR C 2
C25S C 0.0297(3) 0.3804(4) 0.0029(3) 0.156(4) Uani 0.450(4) 1 d PGDU C 2
H25S H 0.0290 0.4417 0.0045 0.187 Uiso 0.450(4) 1 calc PR C 2
C26S C -0.0107(3) 0.3323(4) 0.0054(3) 0.129(3) Uani 0.450(4) 1 d PGDU C 2
H26S H -0.0390 0.3608 0.0087 0.155 Uiso 0.450(4) 1 calc PR C 2
Cl5 Cl -0.0716(2) 0.3369(7) 0.0021(3) 0.155(4) Uani 0.252(5) 1 d PDU D 3
Cl6 Cl -0.0893(3) 0.1365(7) -0.0201(3) 0.135(4) Uani 0.252(5) 1 d PDU D 3
C31S C -0.0217(3) 0.2686(6) 0.0061(6) 0.094(5) Uani 0.252(5) 1 d PGDU D 3
C32S C -0.0302(3) 0.1826(5) -0.0076(5) 0.076(3) Uani 0.252(5) 1 d PGDU D 3
C33S C 0.0091(3) 0.1318(5) -0.0104(4) 0.096(5) Uani 0.252(5) 1 d PGDU D 3
H33S H 0.0033 0.0731 -0.0198 0.116 Uiso 0.252(5) 1 calc PR D 3
C34S C 0.0568(3) 0.1670(7) 0.0005(5) 0.080(4) Uani 0.252(5) 1 d PGDU D 3
H34S H 0.0837 0.1323 -0.0014 0.097 Uiso 0.252(5) 1 calc PR D 3
C35S C 0.0653(3) 0.2529(7) 0.0143(7) 0.098(5) Uani 0.252(5) 1 d PGDU D 3
H35S H 0.0980 0.2769 0.0217 0.117 Uiso 0.252(5) 1 calc PR D 3
C36S C 0.0260(3) 0.3037(6) 0.0171(8) 0.094(5) Uani 0.252(5) 1 d PGDU D 3
H36S H 0.0318 0.3625 0.0265 0.113 Uiso 0.252(5) 1 calc PR D 3
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
Mn Mn N2 77.40(3) 2 . ?
Mn Mn N1 77.53(2) 2 . ?
N2 Mn N1 154.93(4) . . ?
Mn Mn N3 79.26(11) 2 2 ?
N2 Mn N3 88.21(6) . 2 ?
N1 Mn N3 87.15(6) . 2 ?
Mn Mn N3 76.10(11) 2 . ?
N2 Mn N3 87.53(6) . . ?
N1 Mn N3 86.49(6) . . ?
N3 Mn N3 155.34(4) 2 . ?
Mn Mn N4 172.44(7) 2 . ?
N2 Mn N4 95.31(6) . . ?
N1 Mn N4 109.74(6) . . ?
N3 Mn N4 98.68(9) 2 . ?
N3 Mn N4 105.89(9) . . ?
C102 N1 C102 107.1(3) . 2 ?
C102 N1 Mn 126.23(13) . . ?
C102 N1 Mn 124.67(13) 2 . ?
C102 N1 Mn 124.67(13) . 2 ?
C102 N1 Mn 126.23(13) 2 2 ?
Mn N1 Mn 24.94(5) . 2 ?
C109 N2 C109 107.5(3) 2 . ?
C109 N2 Mn 124.94(13) 2 2 ?
C109 N2 Mn 125.54(13) . 2 ?
C109 N2 Mn 125.54(13) 2 . ?
C109 N2 Mn 124.94(13) . . ?
Mn N2 Mn 25.20(5) 2 . ?
C104 N3 C107 107.07(19) . . ?
C104 N3 Mn 126.10(15) . 2 ?
C107 N3 Mn 125.61(15) . 2 ?
C104 N3 Mn 126.17(15) . . ?
C107 N3 Mn 123.96(15) . . ?
Mn N3 Mn 24.64(4) 2 . ?
C101 C101 C102 107.69(13) 2 . ?
C101 C101 H101 126.2 2 . ?
C102 C101 H101 126.2 . . ?
N1 C102 C103 126.1(2) . . ?
N1 C102 C101 108.7(2) . . ?
C103 C102 C101 125.1(2) . . ?
C102 C103 C104 126.0(2) . . ?
C102 C103 C111 115.5(2) . . ?
C104 C103 C111 118.5(2) . . ?
N3 C104 C103 124.8(2) . . ?
N3 C104 C105 109.4(2) . . ?
C103 C104 C105 125.7(2) . . ?
C106 C105 C104 107.1(2) . . ?
C106 C105 H105 126.4 . . ?
C104 C105 H105 126.4 . . ?
C105 C106 C107 107.2(2) . . ?
C105 C106 H106 126.4 . . ?
C107 C106 H106 126.4 . . ?
N3 C107 C108 125.1(2) . . ?
N3 C107 C106 109.1(2) . . ?
C108 C107 C106 125.8(2) . . ?
C107 C108 C109 126.3(2) . . ?
C107 C108 C117 118.1(2) . . ?
C109 C108 C117 115.5(2) . . ?
N2 C109 C108 126.0(2) . . ?
N2 C109 C110 108.8(2) . . ?
C108 C109 C110 125.3(2) . . ?
C110 C110 C109 107.47(14) 2 . ?
C110 C110 H110 126.3 2 . ?
C109 C110 H110 126.3 . . ?
C116 C111 C112 118.3(2) . . ?
C116 C111 C103 120.3(2) . . ?
C112 C111 C103 121.2(2) . . ?
C113 C112 C111 120.5(2) . . ?
C113 C112 H112 119.7 . . ?
C111 C112 H112 119.7 . . ?
C114 C113 C112 120.1(3) . . ?
C114 C113 H113 119.9 . . ?
C112 C113 H113 119.9 . . ?
C113 C114 C115 120.2(2) . . ?
C113 C114 H114 119.9 . . ?
C115 C114 H114 119.9 . . ?
C114 C115 C116 119.5(3) . . ?
C114 C115 H115 120.3 . . ?
C116 C115 H115 120.3 . . ?
C115 C116 C111 121.3(2) . . ?
C115 C116 H116 119.3 . . ?
C111 C116 H116 119.3 . . ?
C118 C117 C122 118.6(2) . . ?
C118 C117 C108 121.4(2) . . ?
C122 C117 C108 119.8(2) . . ?
C119 C118 C117 120.9(3) . . ?
C119 C118 H118 119.6 . . ?
C117 C118 H118 119.6 . . ?
C118 C119 C120 119.8(3) . . ?
C118 C119 H119 120.1 . . ?
C120 C119 H119 120.1 . . ?
C121 C120 C119 119.6(3) . . ?
C121 C120 H120 120.2 . . ?
C119 C120 H120 120.2 . . ?
C122 C121 C120 120.4(3) . . ?
C122 C121 H121 119.8 . . ?
C120 C121 H121 119.8 . . ?
C121 C122 C117 120.7(3) . . ?
C121 C122 H122 119.6 . . ?
C117 C122 H122 119.6 . . ?
C203 N4 C205 110.1(2) . . ?
C203 N4 C204 109.4(2) . . ?
C205 N4 C204 108.9(2) . . ?
C203 N4 Mn 107.34(17) . . ?
C205 N4 Mn 103.15(17) . . ?
C204 N4 Mn 117.71(17) . . ?
C202 N5 C206 109.6(2) . . ?
C202 N5 C207 112.1(2) . . ?
C206 N5 C207 107.3(2) . . ?
C202 N5 C201 107.9(2) . . ?
C206 N5 C201 108.5(2) . . ?
C207 N5 C201 111.4(2) . . ?
C203 C201 N5 112.9(2) . . ?
C203 C201 H20A 109.0 . . ?
N5 C201 H20A 109.0 . . ?
C203 C201 H20B 109.0 . . ?
N5 C201 H20B 109.0 . . ?
H20A C201 H20B 107.8 . . ?
N5 C202 C204 112.0(2) . . ?
N5 C202 H20C 109.2 . . ?
C204 C202 H20C 109.2 . . ?
N5 C202 H20D 109.2 . . ?
C204 C202 H20D 109.2 . . ?
H20C C202 H20D 107.9 . . ?
N4 C203 C201 111.0(2) . . ?
N4 C203 H20E 109.4 . . ?
C201 C203 H20E 109.4 . . ?
N4 C203 H20F 109.4 . . ?
C201 C203 H20F 109.4 . . ?
H20E C203 H20F 108.0 . . ?
N4 C204 C202 112.1(2) . . ?
N4 C204 H20G 109.2 . . ?
C202 C204 H20G 109.2 . . ?
N4 C204 H20H 109.2 . . ?
C202 C204 H20H 109.2 . . ?
H20G C204 H20H 107.9 . . ?
N4 C205 H20I 109.5 . . ?
N4 C205 H20J 109.5 . . ?
H20I C205 H20J 109.5 . . ?
N4 C205 H20K 109.5 . . ?
H20I C205 H20K 109.5 . . ?
H20J C205 H20K 109.5 . . ?
N5 C206 H20L 109.5 . . ?
N5 C206 H20M 109.5 . . ?
H20L C206 H20M 109.5 . . ?
N5 C206 H20N 109.5 . . ?
H20L C206 H20N 109.5 . . ?
H20M C206 H20N 109.5 . . ?
N5 C207 H20O 109.5 . . ?
N5 C207 H20P 109.5 . . ?
H20O C207 H20P 109.5 . . ?
N5 C207 H20Q 109.5 . . ?
H20O C207 H20Q 109.5 . . ?
H20P C207 H20Q 109.5 . . ?
C306 C301 C305 119.7(3) . . ?
C306 C301 C302 121.2(3) . . ?
C305 C301 C302 106.9(3) . . ?
C311 C302 C303 119.9(3) . . ?
C311 C302 C301 118.8(3) . . ?
C303 C302 C301 109.2(3) . . ?
C316 C303 C304 120.8(3) . . ?
C316 C303 C302 120.1(3) . . ?
C304 C303 C302 106.8(3) . . ?
C321 C304 C303 119.5(3) . . ?
C321 C304 C305 119.5(3) . . ?
C303 C304 C305 109.0(3) . . ?
C326 C305 C304 120.5(3) . . ?
C326 C305 C301 120.0(3) . . ?
C304 C305 C301 108.1(3) . . ?
C301 C306 C307 119.9(3) . . ?
C301 C306 C310 120.0(3) . . ?
C307 C306 C310 108.3(3) . . ?
C330 C307 C306 120.7(3) . . ?
C330 C307 C308 119.1(3) . . ?
C306 C307 C308 108.0(3) . . ?
C349 C308 C309 120.2(3) . . ?
C349 C308 C307 120.7(4) . . ?
C309 C308 C307 107.6(3) . . ?
C353 C309 C308 120.0(3) . . ?
C353 C309 C310 119.7(3) . . ?
C308 C309 C310 107.8(3) . . ?
C312 C310 C306 119.4(3) . . ?
C312 C310 C309 120.4(3) . . ?
C306 C310 C309 108.3(3) . . ?
C302 C311 C315 118.9(3) . . ?
C302 C311 C312 119.9(3) . . ?
C315 C311 C312 108.9(3) . . ?
C310 C312 C311 120.8(3) . . ?
C310 C312 C313 119.3(3) . . ?
C311 C312 C313 108.5(3) . . ?
C354 C313 C314 120.1(3) . . ?
C354 C313 C312 119.8(3) . . ?
C314 C313 C312 107.2(3) . . ?
C358 C314 C313 122.0(3) . . ?
C358 C314 C315 117.7(3) . . ?
C313 C314 C315 109.0(3) . . ?
C317 C315 C311 121.8(3) . . ?
C317 C315 C314 119.5(3) . . ?
C311 C315 C314 106.4(3) . . ?
C303 C316 C320 119.3(3) . . ?
C303 C316 C317 119.9(3) . . ?
C320 C316 C317 109.3(3) . . ?
C315 C317 C318 121.4(3) . . ?
C315 C317 C316 119.4(3) . . ?
C318 C317 C316 107.0(3) . . ?
C359 C318 C317 119.2(3) . . ?
C359 C318 C319 119.9(3) . . ?
C317 C318 C319 109.1(3) . . ?
C338 C319 C318 121.7(3) . . ?
C338 C319 C320 119.3(3) . . ?
C318 C319 C320 106.7(3) . . ?
C322 C320 C316 120.7(3) . . ?
C322 C320 C319 119.3(3) . . ?
C316 C320 C319 107.9(3) . . ?
C304 C321 C322 119.5(3) . . ?
C304 C321 C325 119.5(3) . . ?
C322 C321 C325 108.6(3) . . ?
C320 C322 C321 120.2(3) . . ?
C320 C322 C323 119.5(3) . . ?
C321 C322 C323 108.5(3) . . ?
C339 C323 C322 120.7(3) . . ?
C339 C323 C324 119.7(3) . . ?
C322 C323 C324 107.8(3) . . ?
C343 C324 C323 120.2(3) . . ?
C343 C324 C325 119.4(3) . . ?
C323 C324 C325 107.8(3) . . ?
C327 C325 C321 120.8(3) . . ?
C327 C325 C324 120.3(3) . . ?
C321 C325 C324 107.3(3) . . ?
C305 C326 C327 119.9(3) . . ?
C305 C326 C330 120.4(3) . . ?
C327 C326 C330 107.8(3) . . ?
C325 C327 C326 119.9(3) . . ?
C325 C327 C328 120.2(3) . . ?
C326 C327 C328 107.9(3) . . ?
C344 C328 C329 120.4(3) . . ?
C344 C328 C327 119.0(3) . . ?
C329 C328 C327 108.8(3) . . ?
C348 C329 C328 120.3(3) . . ?
C348 C329 C330 120.1(3) . . ?
C328 C329 C330 107.4(3) . . ?
C307 C330 C326 119.3(3) . . ?
C307 C330 C329 120.6(3) . . ?
C326 C330 C329 108.2(3) . . ?
C336 C331 C332 120.0(3) . . ?
C336 C331 C335 119.8(3) . . ?
C332 C331 C335 108.2(3) . . ?
C341 C332 C333 119.1(3) . . ?
C341 C332 C331 120.5(3) . . ?
C333 C332 C331 107.8(3) . . ?
C346 C333 C332 120.9(3) . . ?
C346 C333 C334 119.0(3) . . ?
C332 C333 C334 108.4(3) . . ?
C351 C334 C335 119.3(3) . . ?
C351 C334 C333 120.6(3) . . ?
C335 C334 C333 107.5(3) . . ?
C356 C335 C334 119.8(3) . . ?
C356 C335 C331 120.5(3) . . ?
C334 C335 C331 108.1(3) . . ?
C331 C336 C337 119.8(3) . . ?
C331 C336 C340 119.2(4) . . ?
C337 C336 C340 109.1(3) . . ?
C360 C337 C336 121.8(3) . . ?
C360 C337 C338 119.3(4) . . ?
C336 C337 C338 106.8(3) . . ?
C319 C338 C339 121.5(3) . . ?
C319 C338 C337 118.6(4) . . ?
C339 C338 C337 108.8(3) . . ?
C323 C339 C338 119.7(3) . . ?
C323 C339 C340 120.4(4) . . ?
C338 C339 C340 107.5(3) . . ?
C342 C340 C336 121.5(3) . . ?
C342 C340 C339 119.2(3) . . ?
C336 C340 C339 107.9(3) . . ?
C332 C341 C345 120.4(3) . . ?
C332 C341 C342 119.2(3) . . ?
C345 C341 C342 108.3(3) . . ?
C340 C342 C343 121.3(3) . . ?
C340 C342 C341 119.6(3) . . ?
C343 C342 C341 107.3(3) . . ?
C324 C343 C344 119.7(3) . . ?
C324 C343 C342 119.3(3) . . ?
C344 C343 C342 108.4(3) . . ?
C328 C344 C343 121.3(3) . . ?
C328 C344 C345 119.9(3) . . ?
C343 C344 C345 107.7(3) . . ?
C347 C345 C341 121.4(3) . . ?
C347 C345 C344 118.8(3) . . ?
C341 C345 C344 108.4(3) . . ?
C333 C346 C350 120.7(3) . . ?
C333 C346 C347 119.4(3) . . ?
C350 C346 C347 108.2(3) . . ?
C345 C347 C348 120.2(3) . . ?
C345 C347 C346 118.7(3) . . ?
C348 C347 C346 108.5(3) . . ?
C329 C348 C347 120.5(3) . . ?
C329 C348 C349 119.8(3) . . ?
C347 C348 C349 107.5(3) . . ?
C308 C349 C350 121.0(3) . . ?
C308 C349 C348 119.7(3) . . ?
C350 C349 C348 107.5(3) . . ?
C352 C350 C346 119.9(3) . . ?
C352 C350 C349 119.4(3) . . ?
C346 C350 C349 108.4(3) . . ?
C334 C351 C352 119.7(3) . . ?
C334 C351 C355 120.0(3) . . ?
C352 C351 C355 108.2(3) . . ?
C350 C352 C351 120.1(3) . . ?
C350 C352 C353 120.1(3) . . ?
C351 C352 C353 107.8(3) . . ?
C309 C353 C354 120.1(3) . . ?
C309 C353 C352 119.3(3) . . ?
C354 C353 C352 108.5(3) . . ?
C313 C354 C353 120.6(3) . . ?
C313 C354 C355 119.2(3) . . ?
C353 C354 C355 108.1(3) . . ?
C357 C355 C354 120.0(3) . . ?
C357 C355 C351 120.0(3) . . ?
C354 C355 C351 107.4(3) . . ?
C335 C356 C357 121.2(3) . . ?
C335 C356 C360 117.9(3) . . ?
C357 C356 C360 109.2(3) . . ?
C355 C357 C356 119.7(3) . . ?
C355 C357 C358 120.9(3) . . ?
C356 C357 C358 107.0(3) . . ?
C314 C358 C359 121.3(3) . . ?
C314 C358 C357 117.8(3) . . ?
C359 C358 C357 109.2(3) . . ?
C318 C359 C358 120.9(3) . . ?
C318 C359 C360 118.3(4) . . ?
C358 C359 C360 108.6(3) . . ?
C337 C360 C359 122.2(3) . . ?
C337 C360 C356 120.2(3) . . ?
C359 C360 C356 106.0(3) . . ?
C12S C11S C16S 119.4(3) . . ?
C12S C11S H11S 120.3 . . ?
C16S C11S H11S 120.3 . . ?
C13S C12S C11S 120.8(3) . . ?
C13S C12S H12S 119.6 . . ?
C11S C12S H12S 119.6 . . ?
C12S C13S C14S 120.7(4) . . ?
C12S C13S H13S 119.6 . . ?
C14S C13S H13S 119.6 . . ?
C13S C14S C15S 120.4(3) . . ?
C13S C14S H14S 119.8 . . ?
C15S C14S H14S 119.8 . . ?
C14S C15S C16S 119.6(3) . . ?
C14S C15S H15S 120.2 . . ?
C16S C15S H15S 120.2 . . ?
C15S C16S C11S 119.2(3) . . ?
C15S C16S C17S 121.5(4) . . ?
C11S C16S C17S 119.3(4) . . ?
N1S C17S C16S 179.2(7) . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S Cl1 120.22(7) . . ?
C6S C1S Cl1 119.78(7) . . ?
C1S C2S C3S 120.0 . . ?
C1S C2S Cl2 120.19(8) . . ?
C3S C2S Cl2 119.79(8) . . ?
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 . . ?
C22S C21S C26S 120.0 . . ?
C22S C21S Cl3 120.68(17) . . ?
C26S C21S Cl3 119.27(17) . . ?
C23S C22S C21S 120.0 . . ?
C23S C22S Cl4 119.13(17) . . ?
C21S C22S Cl4 120.85(17) . . ?
C22S C23S C24S 120.0 . . ?
C22S C23S H23S 120.0 . . ?
C24S C23S H23S 120.0 . . ?
C25S C24S C23S 120.0 . . ?
C25S C24S H24S 120.0 . . ?
C23S C24S H24S 120.0 . . ?
C26S C25S C24S 120.0 . . ?
C26S C25S H25S 120.0 . . ?
C24S C25S H25S 120.0 . . ?
C25S C26S C21S 120.0 . . ?
C25S C26S H26S 120.0 . . ?
C21S C26S H26S 120.0 . . ?
C32S C31S C36S 120.0 . . ?
C32S C31S Cl5 120.57(19) . . ?
C36S C31S Cl5 118.82(18) . . ?
C31S C32S C33S 120.0 . . ?
C31S C32S Cl6 120.86(17) . . ?
C33S C32S Cl6 119.13(17) . . ?
C34S C33S C32S 120.0 . . ?
C34S C33S H33S 120.0 . . ?
C32S C33S H33S 120.0 . . ?
C35S C34S C33S 120.0 . . ?
C35S C34S H34S 120.0 . . ?
C33S 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 . . ?
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
Mn Mn 0.9137(14) 2 ?
Mn N2 2.094(3) . ?
Mn N1 2.116(3) . ?
Mn N3 2.128(2) 2 ?
Mn N3 2.153(2) . ?
Mn N4 2.489(2) . ?
N1 C102 1.381(3) . ?
N1 C102 1.381(3) 2 ?
N1 Mn 2.116(3) 2 ?
N2 C109 1.374(3) 2 ?
N2 C109 1.374(3) . ?
N2 Mn 2.094(3) 2 ?
N3 C104 1.372(3) . ?
N3 C107 1.374(3) . ?
N3 Mn 2.128(2) 2 ?
C101 C101 1.346(5) 2 ?
C101 C102 1.438(3) . ?
C101 H101 0.9500 . ?
C102 C103 1.410(3) . ?
C103 C104 1.417(3) . ?
C103 C111 1.497(3) . ?
C104 C105 1.439(3) . ?
C105 C106 1.357(4) . ?
C105 H105 0.9500 . ?
C106 C107 1.443(3) . ?
C106 H106 0.9500 . ?
C107 C108 1.414(3) . ?
C108 C109 1.415(3) . ?
C108 C117 1.491(3) . ?
C109 C110 1.437(3) . ?
C110 C110 1.354(5) 2 ?
C110 H110 0.9500 . ?
C111 C116 1.390(3) . ?
C111 C112 1.396(3) . ?
C112 C113 1.384(4) . ?
C112 H112 0.9500 . ?
C113 C114 1.381(4) . ?
C113 H113 0.9500 . ?
C114 C115 1.383(4) . ?
C114 H114 0.9500 . ?
C115 C116 1.383(4) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C117 C118 1.384(4) . ?
C117 C122 1.394(4) . ?
C118 C119 1.382(4) . ?
C118 H118 0.9500 . ?
C119 C120 1.392(6) . ?
C119 H119 0.9500 . ?
C120 C121 1.378(5) . ?
C120 H120 0.9500 . ?
C121 C122 1.376(4) . ?
C121 H121 0.9500 . ?
C122 H122 0.9500 . ?
N4 C203 1.452(4) . ?
N4 C205 1.471(4) . ?
N4 C204 1.473(4) . ?
N5 C202 1.496(4) . ?
N5 C206 1.498(4) . ?
N5 C207 1.502(4) . ?
N5 C201 1.504(3) . ?
C201 C203 1.494(4) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C202 C204 1.506(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 1.394(5) . ?
C301 C305 1.451(5) . ?
C301 C302 1.456(5) . ?
C302 C311 1.405(5) . ?
C302 C303 1.448(5) . ?
C303 C316 1.384(5) . ?
C303 C304 1.445(4) . ?
C304 C321 1.391(4) . ?
C304 C305 1.446(4) . ?
C305 C326 1.385(4) . ?
C306 C307 1.441(5) . ?
C306 C310 1.445(5) . ?
C307 C330 1.389(5) . ?
C307 C308 1.475(5) . ?
C308 C349 1.371(5) . ?
C308 C309 1.445(5) . ?
C309 C353 1.399(5) . ?
C309 C310 1.464(5) . ?
C310 C312 1.403(5) . ?
C311 C315 1.431(6) . ?
C311 C312 1.451(5) . ?
C312 C313 1.466(5) . ?
C313 C354 1.401(5) . ?
C313 C314 1.424(5) . ?
C314 C358 1.395(5) . ?
C314 C315 1.498(5) . ?
C315 C317 1.376(5) . ?
C316 C320 1.420(5) . ?
C316 C317 1.453(4) . ?
C317 C318 1.432(5) . ?
C318 C359 1.398(5) . ?
C318 C319 1.453(5) . ?
C319 C338 1.379(5) . ?
C319 C320 1.463(5) . ?
C320 C322 1.391(5) . ?
C321 C322 1.435(4) . ?
C321 C325 1.447(4) . ?
C322 C323 1.441(5) . ?
C323 C339 1.387(5) . ?
C323 C324 1.454(5) . ?
C324 C343 1.391(5) . ?
C324 C325 1.460(5) . ?
C325 C327 1.378(5) . ?
C326 C327 1.439(5) . ?
C326 C330 1.450(5) . ?
C327 C328 1.451(4) . ?
C328 C344 1.390(5) . ?
C328 C329 1.433(5) . ?
C329 C348 1.384(5) . ?
C329 C330 1.456(5) . ?
C331 C336 1.399(5) . ?
C331 C332 1.451(5) . ?
C331 C335 1.456(5) . ?
C332 C341 1.397(5) . ?
C332 C333 1.449(5) . ?
C333 C346 1.391(5) . ?
C333 C334 1.461(4) . ?
C334 C351 1.384(4) . ?
C334 C335 1.451(4) . ?
C335 C356 1.391(5) . ?
C336 C337 1.406(6) . ?
C336 C340 1.446(5) . ?
C337 C360 1.373(6) . ?
C337 C338 1.484(5) . ?
C338 C339 1.410(6) . ?
C339 C340 1.454(5) . ?
C340 C342 1.381(5) . ?
C341 C345 1.410(5) . ?
C341 C342 1.465(5) . ?
C342 C343 1.445(5) . ?
C343 C344 1.431(5) . ?
C344 C345 1.464(5) . ?
C345 C347 1.407(5) . ?
C346 C350 1.441(5) . ?
C346 C347 1.455(4) . ?
C347 C348 1.433(5) . ?
C348 C349 1.481(5) . ?
C349 C350 1.445(4) . ?
C350 C352 1.392(5) . ?
C351 C352 1.451(4) . ?
C351 C355 1.466(4) . ?
C352 C353 1.457(5) . ?
C353 C354 1.446(5) . ?
C354 C355 1.461(4) . ?
C355 C357 1.383(5) . ?
C356 C357 1.423(5) . ?
C356 C360 1.479(5) . ?
C357 C358 1.467(4) . ?
C358 C359 1.419(5) . ?
C359 C360 1.462(5) . ?
C11S C12S 1.368(5) . ?
C11S C16S 1.387(5) . ?
C11S H11S 0.9500 . ?
C12S C13S 1.345(6) . ?
C12S H12S 0.9500 . ?
C13S C14S 1.349(6) . ?
C13S H13S 0.9500 . ?
C14S C15S 1.375(6) . ?
C14S H14S 0.9500 . ?
C15S C16S 1.380(5) . ?
C15S H15S 0.9500 . ?
C16S C17S 1.434(5) . ?
C17S N1S 1.138(5) . ?
Cl1 C1S 1.735(4) . ?
Cl2 C2S 1.737(4) . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C2S C3S 1.3900 . ?
C3S C4S 1.3900 . ?
C3S H3S 0.9500 . ?
C4S C5S 1.3900 . ?
C4S H4S 0.9500 . ?
C5S C6S 1.3900 . ?
C5S H5S 0.9500 . ?
C6S H6S 0.9500 . ?
Cl3 C21S 1.734(4) . ?
Cl4 C22S 1.737(4) . ?
C21S C22S 1.3900 . ?
C21S C26S 1.3900 . ?
C22S C23S 1.3900 . ?
C23S C24S 1.3900 . ?
C23S H23S 0.9500 . ?
C24S C25S 1.3900 . ?
C24S H24S 0.9500 . ?
C25S C26S 1.3900 . ?
C25S H25S 0.9500 . ?
C26S H26S 0.9500 . ?
Cl5 C31S 1.736(4) . ?
Cl6 C32S 1.738(4) . ?
C31S C32S 1.3900 . ?
C31S C36S 1.3900 . ?
C32S C33S 1.3900 . ?
C33S C34S 1.3900 . ?
C33S H33S 0.9500 . ?
C34S C35S 1.3900 . ?
C34S H34S 0.9500 . ?
C35S C36S 1.3900 . ?
C35S H35S 0.9500 . ?
C36S H36S 0.9500 . ?
