#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:05:58 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179879 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/75/7017540.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_7017540
loop_
_publ_author_name
'Konarev, Dmitri V.'
'Khasanov, Salavat S.'
'Kornev, Alexey B.'
'Faraonov, Maxim A.'
'Troshin, Pavel A.'
'Lyubovskaya, Rimma N.'
_publ_section_title
;
 Molecular and ionic complexes of pyrrolidinofullerene bearing chelating
 3-pyridyl units.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              791
_journal_page_last               798
_journal_paper_doi               10.1039/c1dt11040c
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C72 H11 N3, 2(C44 H28 N4 Mn1), 3(C6 H4 Cl2)'
_chemical_formula_sum            'C178 H79 Cl6 Mn2 N11'
_chemical_formula_weight         2694.10
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date
;
'Tue May 04 22:19:07 2010'
;
_audit_creation_method
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.854(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.6483(15)
_cell_length_b                   26.2811(16)
_cell_length_c                   19.8784(12)
_cell_measurement_reflns_used    9386
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      3.08
_cell_volume                     14647.4(15)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_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    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.4752
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.1179
_diffrn_reflns_av_sigmaI/netI    0.1312
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            52022
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    0.339
_exptl_absorpt_correction_T_max  0.9669
_exptl_absorpt_correction_T_min  0.8763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5504
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.455
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1104
_refine_ls_number_reflns         15269
_refine_ls_number_restraints     1212
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.2105
_refine_ls_R_factor_gt           0.1214
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3267
_refine_ls_wR_factor_ref         0.3658
_reflns_number_gt                6503
_reflns_number_total             15269
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c1dt11040c.txt
_cod_data_source_block           DP3FP_MnTPP_120K
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7017540
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -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 0.19766(3) 0.24566(3) 0.20920(5) 0.0414(3) Uani 1 1 d U . .
N1 N 0.24137(17) 0.22043(19) 0.3017(2) 0.0424(10) Uani 1 1 d U . .
N2 N 0.25976(17) 0.27304(19) 0.1799(3) 0.0425(10) Uani 1 1 d U . .
N3 N 0.15829(17) 0.2975(2) 0.1388(3) 0.0462(10) Uani 1 1 d U . .
N4 N 0.13976(17) 0.24564(19) 0.2605(3) 0.0442(10) Uani 1 1 d U A .
C201 C 0.2263(2) 0.2031(2) 0.3582(3) 0.0426(11) Uani 1 1 d U . .
C202 C 0.2668(2) 0.1821(2) 0.4051(3) 0.0471(13) Uani 1 1 d U . .
H202 H 0.2663 0.1671 0.4484 0.057 Uiso 1 1 calc R . .
C203 C 0.3058(2) 0.1875(2) 0.3772(3) 0.0479(13) Uani 1 1 d U . .
H203 H 0.3374 0.1770 0.3966 0.057 Uiso 1 1 calc R . .
C204 C 0.2895(2) 0.2125(2) 0.3117(3) 0.0429(12) Uani 1 1 d U . .
C205 C 0.3193(2) 0.2290(2) 0.2677(3) 0.0419(11) Uani 1 1 d U . .
C206 C 0.3051(2) 0.2575(2) 0.2072(3) 0.0408(11) Uani 1 1 d U . .
C207 C 0.3369(2) 0.2764(2) 0.1648(3) 0.0457(13) Uani 1 1 d U . .
H207 H 0.3703 0.2712 0.1722 0.055 Uiso 1 1 calc R . .
C208 C 0.3100(2) 0.3026(2) 0.1133(3) 0.0462(13) Uani 1 1 d U . .
H208 H 0.3209 0.3193 0.0770 0.055 Uiso 1 1 calc R . .
C209 C 0.2614(2) 0.3010(2) 0.1232(3) 0.0426(12) Uani 1 1 d U . .
C210 C 0.2215(2) 0.3241(2) 0.0796(3) 0.0444(12) Uani 1 1 d U . .
C211 C 0.1739(2) 0.3221(2) 0.0874(3) 0.0440(12) Uani 1 1 d U . .
C212 C 0.1340(2) 0.3459(3) 0.0427(4) 0.0580(16) Uani 1 1 d U . .
H212 H 0.1354 0.3671 0.0045 0.070 Uiso 1 1 calc R . .
C213 C 0.0940(2) 0.3323(3) 0.0651(4) 0.0628(18) Uani 1 1 d U . .
H213 H 0.0620 0.3408 0.0443 0.075 Uiso 1 1 calc R . .
C214 C 0.1096(2) 0.3025(3) 0.1265(3) 0.0525(14) Uani 1 1 d U A .
C215 C 0.0792(2) 0.2810(3) 0.1663(4) 0.0590(16) Uani 1 1 d U . .
C216 C 0.0943(2) 0.2564(3) 0.2305(3) 0.0489(13) Uani 1 1 d U A .
C217 C 0.0632(2) 0.2398(3) 0.2743(4) 0.0555(15) Uani 1 1 d U . .
H217 H 0.0294 0.2423 0.2649 0.067 Uiso 1 1 calc R A .
C218 C 0.0905(2) 0.2202(3) 0.3303(3) 0.0518(14) Uani 1 1 d U A .
H218 H 0.0798 0.2068 0.3689 0.062 Uiso 1 1 calc R . .
C219 C 0.1385(2) 0.2230(2) 0.3222(3) 0.0449(12) Uani 1 1 d U . .
C220 C 0.1795(2) 0.2039(2) 0.3685(3) 0.0455(12) Uani 1 1 d U A .
C221 C 0.1711(2) 0.1827(2) 0.4345(3) 0.0458(13) Uani 1 1 d U . .
C222 C 0.1871(2) 0.2076(3) 0.4951(3) 0.0559(17) Uani 1 1 d U A .
H222 H 0.2037 0.2389 0.4951 0.067 Uiso 1 1 calc R . .
C223 C 0.1797(3) 0.1883(3) 0.5561(4) 0.067(2) Uani 1 1 d U . .
H223 H 0.1915 0.2059 0.5978 0.080 Uiso 1 1 calc R A .
C224 C 0.1553(3) 0.1438(3) 0.5572(4) 0.0618(18) Uani 1 1 d U A .
H224 H 0.1500 0.1307 0.5995 0.074 Uiso 1 1 calc R . .
C225 C 0.1387(3) 0.1181(3) 0.4975(3) 0.0588(17) Uani 1 1 d U . .
H225 H 0.1217 0.0871 0.4982 0.071 Uiso 1 1 calc R A .
C226 C 0.1464(2) 0.1369(3) 0.4366(3) 0.0535(16) Uani 1 1 d U A .
H226 H 0.1349 0.1187 0.3952 0.064 Uiso 1 1 calc R . .
C227 C 0.3707(2) 0.2152(2) 0.2875(3) 0.0436(12) Uani 1 1 d U . .
C228 C 0.4058(2) 0.2516(2) 0.3131(3) 0.0435(12) Uani 1 1 d U . .
H228 H 0.3965 0.2860 0.3174 0.052 Uiso 1 1 calc R . .
C229 C 0.4529(2) 0.2386(3) 0.3320(3) 0.0509(14) Uani 1 1 d U . .
H229 H 0.4759 0.2638 0.3500 0.061 Uiso 1 1 calc R . .
C230 C 0.4674(3) 0.1885(3) 0.3248(4) 0.0625(16) Uani 1 1 d U . .
H230 H 0.5002 0.1796 0.3367 0.075 Uiso 1 1 calc R . .
C231 C 0.4339(3) 0.1523(3) 0.3005(4) 0.0693(19) Uani 1 1 d U . .
H231 H 0.4436 0.1180 0.2973 0.083 Uiso 1 1 calc R . .
C232 C 0.3862(3) 0.1647(3) 0.2806(4) 0.0611(17) Uani 1 1 d U . .
H232 H 0.3637 0.1392 0.2623 0.073 Uiso 1 1 calc R . .
C233 C 0.2310(2) 0.3532(2) 0.0192(3) 0.0445(12) Uani 1 1 d U . .
C234 C 0.2565(3) 0.3978(3) 0.0287(4) 0.0574(17) Uani 1 1 d U . .
H234 H 0.2686 0.4098 0.0740 0.069 Uiso 1 1 calc R . .
C235 C 0.2646(3) 0.4250(3) -0.0261(4) 0.070(2) Uani 1 1 d U . .
H235 H 0.2822 0.4559 -0.0185 0.084 Uiso 1 1 calc R . .
C236 C 0.2480(3) 0.4088(3) -0.0908(4) 0.0681(18) Uani 1 1 d U . .
H236 H 0.2537 0.4282 -0.1286 0.082 Uiso 1 1 calc R . .
C237 C 0.2226(3) 0.3637(3) -0.1021(4) 0.0617(17) Uani 1 1 d U . .
H237 H 0.2101 0.3523 -0.1475 0.074 Uiso 1 1 calc R . .
C238 C 0.2159(2) 0.3357(3) -0.0466(3) 0.0541(15) Uani 1 1 d U . .
H238 H 0.2005 0.3036 -0.0539 0.065 Uiso 1 1 calc R . .
C239 C 0.0271(6) 0.2754(7) 0.1307(11) 0.054(3) Uani 0.50 1 d PU A 1
C240 C -0.0077(5) 0.3001(7) 0.1561(8) 0.069(3) Uani 0.50 1 d PU A 1
H240 H 0.0010 0.3226 0.1940 0.083 Uiso 0.50 1 calc PR A 1
C241 C -0.0561(7) 0.2925(11) 0.1266(15) 0.074(5) Uani 0.50 1 d PU A 1
H241 H -0.0802 0.3104 0.1434 0.088 Uiso 0.50 1 calc PR A 1
C242 C -0.0680(7) 0.2588(8) 0.0728(11) 0.078(4) Uani 0.50 1 d PU A 1
H242 H -0.1006 0.2511 0.0550 0.094 Uiso 0.50 1 calc PR A 1
C243 C -0.0350(6) 0.2374(8) 0.0459(9) 0.080(4) Uani 0.50 1 d PU A 1
H243 H -0.0447 0.2167 0.0063 0.096 Uiso 0.50 1 calc PR A 1
C244 C 0.0112(5) 0.2430(7) 0.0709(8) 0.072(4) Uani 0.50 1 d PU A 1
H244 H 0.0339 0.2260 0.0501 0.086 Uiso 0.50 1 calc PR A 1
C245 C 0.0276(6) 0.2943(8) 0.1494(10) 0.056(3) Uani 0.50 1 d PU A 2
C246 C 0.0076(5) 0.3409(7) 0.1495(9) 0.073(4) Uani 0.50 1 d PU A 2
H246 H 0.0266 0.3705 0.1614 0.087 Uiso 0.50 1 calc PR A 2
C247 C -0.0429(6) 0.3440(8) 0.1309(10) 0.085(4) Uani 0.50 1 d PU A 2
H247 H -0.0574 0.3764 0.1313 0.103 Uiso 0.50 1 calc PR A 2
C248 C -0.0701(7) 0.3050(11) 0.1135(15) 0.079(5) Uani 0.50 1 d PU A 2
H248 H -0.1038 0.3088 0.1019 0.095 Uiso 0.50 1 calc PR A 2
C249 C -0.0484(6) 0.2554(9) 0.1119(11) 0.072(4) Uani 0.50 1 d PU A 2
H249 H -0.0677 0.2261 0.0993 0.087 Uiso 0.50 1 calc PR A 2
C250 C -0.0017(5) 0.2513(6) 0.1281(8) 0.061(3) Uani 0.50 1 d PU A 2
H250 H 0.0127 0.2190 0.1256 0.073 Uiso 0.50 1 calc PR A 2
N5 N 0.1503(3) 0.0000 0.1455(4) 0.0486(17) Uani 1 2 d SU . .
N6 N 0.17035(17) 0.17800(19) 0.1487(2) 0.0424(10) Uani 1 1 d U . .
C101 C 0.1395(2) 0.0436(2) 0.1853(3) 0.0455(11) Uani 1 1 d U . .
H101 H 0.1634 0.0451 0.2297 0.055 Uiso 1 1 calc R . .
C102 C 0.1421(2) 0.0923(2) 0.1458(3) 0.0438(12) Uani 1 1 d U . .
C103 C 0.1254(2) 0.0968(2) 0.0774(3) 0.0478(14) Uani 1 1 d U . .
H103 H 0.1101 0.0686 0.0522 0.057 Uiso 1 1 calc R . .
C104 C 0.1303(2) 0.1410(2) 0.0440(3) 0.0487(14) Uani 1 1 d U . .
H104 H 0.1182 0.1443 -0.0040 0.058 Uiso 1 1 calc R . .
C105 C 0.1536(2) 0.1813(3) 0.0823(3) 0.0465(13) Uani 1 1 d U . .
H105 H 0.1576 0.2123 0.0594 0.056 Uiso 1 1 calc R . .
C106 C 0.1650(2) 0.1348(2) 0.1808(3) 0.0422(12) Uani 1 1 d U . .
H106 H 0.1771 0.1325 0.2289 0.051 Uiso 1 1 calc R . .
C107 C 0.0896(2) 0.0302(2) 0.2004(3) 0.0404(10) Uani 1 1 d U . .
C108 C 0.0815(2) 0.0537(2) 0.2675(3) 0.0476(12) Uani 1 1 d U . .
C109 C 0.0508(2) 0.0975(2) 0.2527(4) 0.0560(12) Uani 1 1 d U . .
C110 C 0.0305(2) 0.0972(2) 0.1812(4) 0.0514(11) Uani 1 1 d U . .
C111 C 0.0481(2) 0.0539(2) 0.1494(3) 0.0406(10) Uani 1 1 d U . .
C112 C 0.0186(2) 0.0282(2) 0.0995(3) 0.0448(12) Uani 1 1 d U . .
C113 C -0.0298(2) 0.0439(3) 0.0756(3) 0.0589(13) Uani 1 1 d U . .
C114 C -0.0461(3) 0.0884(3) 0.1052(4) 0.0666(13) Uani 1 1 d U . .
C115 C -0.0156(3) 0.1144(3) 0.1567(4) 0.0655(13) Uani 1 1 d U . .
C116 C -0.0442(3) 0.1316(2) 0.2070(5) 0.0699(13) Uani 1 1 d U . .
C117 C -0.0233(3) 0.1309(2) 0.2761(5) 0.0678(12) Uani 1 1 d U . .
C118 C 0.0248(3) 0.1143(2) 0.2999(4) 0.0633(13) Uani 1 1 d U . .
C119 C 0.0266(3) 0.0870(3) 0.3617(4) 0.0642(13) Uani 1 1 d U . .
C120 C 0.0557(2) 0.0442(3) 0.3749(3) 0.0603(13) Uani 1 1 d U . .
C121 C 0.0834(2) 0.0278(3) 0.3264(3) 0.0550(14) Uani 1 1 d U . .
C122 C -0.0598(3) 0.0000 0.0607(5) 0.0663(19) Uani 1 2 d SU . .
C123 C -0.1065(4) 0.0000 0.0746(5) 0.076(2) Uani 1 2 d SU . .
C124 C -0.1234(2) 0.0445(4) 0.1041(4) 0.0739(15) Uani 1 1 d U . .
C125 C -0.0953(3) 0.0876(3) 0.1197(4) 0.0730(14) Uani 1 1 d U . .
C126 C -0.0923(3) 0.1148(3) 0.1813(5) 0.0711(14) Uani 1 1 d U . .
C127 C -0.1192(3) 0.0985(3) 0.2305(4) 0.0658(13) Uani 1 1 d U . .
C128 C -0.0984(3) 0.0983(2) 0.3016(4) 0.0586(12) Uani 1 1 d U . .
C129 C -0.0525(3) 0.1138(2) 0.3246(4) 0.0637(12) Uani 1 1 d U . .
C130 C -0.0204(3) 0.0871(3) 0.3774(4) 0.0622(13) Uani 1 1 d U . .
C131 C -0.0369(2) 0.0438(3) 0.4066(3) 0.0558(13) Uani 1 1 d U . .
C132 C -0.0075(4) 0.0000 0.4211(5) 0.0614(18) Uani 1 2 d SU . .
C133 C 0.0384(3) 0.0000 0.4047(5) 0.0635(19) Uani 1 2 d SU . .
C134 C -0.1513(2) 0.0259(3) 0.1529(3) 0.0689(17) Uani 1 1 d U . .
C135 C -0.1493(2) 0.0545(3) 0.2138(4) 0.0619(14) Uani 1 1 d U . .
C136 C -0.1478(2) 0.0271(3) 0.2769(3) 0.0505(12) Uani 1 1 d U . .
C137 C -0.1165(2) 0.0538(2) 0.3303(3) 0.0490(11) Uani 1 1 d U . .
C138 C -0.0863(2) 0.0271(2) 0.3821(3) 0.0469(12) Uani 1 1 d U . .
H5 H 0.181(3) 0.0000 0.152(4) 0.05(3) Uiso 1 2 d S . .
Cl11 Cl 0.05524(12) 0.33200(11) 0.49671(15) 0.1228(11) Uani 1 1 d DU . .
C11S C 0.0236(3) 0.2771(3) 0.4988(4) 0.0702(18) Uani 1 1 d DU . .
C12S C 0.0482(3) 0.2311(3) 0.4984(4) 0.0644(17) Uani 1 1 d DU . .
H12S H 0.0813 0.2307 0.4975 0.077 Uiso 1 1 calc R . .
C13S C 0.0231(3) 0.1864(3) 0.4993(4) 0.0671(18) Uani 1 1 d DU . .
H13S H 0.0392 0.1549 0.4989 0.080 Uiso 1 1 calc R . .
Cl21 Cl 0.2752(4) 0.0809(3) 0.2770(5) 0.064(3) Uani 0.285(9) 1 d PDU B -1
Cl22 Cl 0.3113(4) -0.0282(4) 0.2462(5) 0.109(4) Uani 0.285(9) 1 d PDU B -1
C21S C 0.2583(4) 0.0309(4) 0.3161(5) 0.056(6) Uani 0.285(9) 1 d PGDU B -1
C22S C 0.2733(5) -0.0179(5) 0.3037(6) 0.073(6) Uani 0.285(9) 1 d PGDU B -1
C23S C 0.2582(6) -0.0593(5) 0.3372(9) 0.091(7) Uani 0.285(9) 1 d PGDU B -1
H23S H 0.2685 -0.0926 0.3288 0.109 Uiso 0.285(9) 1 calc PR B -1
C24S C 0.2282(6) -0.0519(7) 0.3831(9) 0.101(10) Uani 0.285(9) 1 d PGDU B -1
H24S H 0.2178 -0.0802 0.4059 0.122 Uiso 0.285(9) 1 calc PR B -1
C25S C 0.2132(6) -0.0031(9) 0.3954(8) 0.109(8) Uani 0.285(9) 1 d PGDU B -1
H25S H 0.1926 0.0020 0.4267 0.131 Uiso 0.285(9) 1 calc PR B -1
C26S C 0.2283(5) 0.0383(6) 0.3619(7) 0.080(8) Uani 0.285(9) 1 d PGDU B -1
H26S H 0.2180 0.0717 0.3703 0.097 Uiso 0.285(9) 1 calc PR B -1
Cl31 Cl 0.2797(4) 0.0590(6) 0.2723(6) 0.150(7) Uani 0.431(18) 1 d PDU . 2
C31S C 0.2524(5) 0.0257(5) 0.3272(7) 0.074(6) Uani 0.431(18) 1 d PDU . 2
C36S C 0.2260(6) 0.0535(5) 0.3664(8) 0.081(7) Uani 0.431(18) 1 d PDU . 2
H36S H 0.2213 0.0891 0.3599 0.097 Uiso 0.431(18) 1 calc PR B 2
C35S C 0.2071(7) 0.0276(7) 0.4151(10) 0.089(7) Uani 0.431(18) 1 d PDU . 2
H35S H 0.1941 0.0458 0.4483 0.107 Uiso 0.431(18) 1 calc PR B 2
Cl01 Cl 0.2733(3) 0.4715(3) 0.3962(4) 0.092(3) Uani 0.295(4) 1 d PDU C -1
Cl02 Cl 0.2595(3) 0.3829(3) 0.2863(4) 0.087(3) Uani 0.295(4) 1 d PDU C -1
C01S C 0.2328(5) 0.4272(5) 0.3975(7) 0.061(5) Uani 0.295(4) 1 d PGDU C -1
C02S C 0.2280(5) 0.3858(5) 0.3532(7) 0.063(5) Uani 0.295(4) 1 d PGDU C -1
C03S C 0.1942(5) 0.3485(5) 0.3568(8) 0.074(5) Uani 0.295(4) 1 d PGDU C -1
H03S H 0.1909 0.3201 0.3265 0.089 Uiso 0.295(4) 1 calc PR C -1
C04S C 0.1652(5) 0.3527(5) 0.4046(9) 0.075(5) Uani 0.295(4) 1 d PGDU C -1
H04S H 0.1421 0.3272 0.4071 0.090 Uiso 0.295(4) 1 calc PR C -1
C05S C 0.1700(5) 0.3941(6) 0.4489(8) 0.071(6) Uani 0.295(4) 1 d PGDU C -1
H05S H 0.1502 0.3970 0.4817 0.085 Uiso 0.295(4) 1 calc PR C -1
C06S C 0.2038(5) 0.4314(5) 0.4454(7) 0.065(5) Uani 0.295(4) 1 d PGDU C -1
H06S H 0.2072 0.4597 0.4756 0.078 Uiso 0.295(4) 1 calc PR C -1
Cl81 Cl 0.1162(7) 0.4412(9) 0.5952(9) 0.146(6) Uani 0.205(4) 1 d PDU C -2
Cl82 Cl 0.1245(8) 0.5574(11) 0.5597(16) 0.213(11) Uani 0.205(4) 1 d PDU C -2
C81S C 0.0695(7) 0.4788(10) 0.5897(18) 0.175(11) Uani 0.205(4) 1 d PGDU C -2
C82S C 0.0731(7) 0.5310(10) 0.5810(15) 0.172(11) Uani 0.205(4) 1 d PGDU C -2
C83S C 0.0334(10) 0.5619(11) 0.578(2) 0.170(12) Uani 0.205(4) 1 d PGDU C -2
H83S H 0.0359 0.5976 0.5726 0.204 Uiso 0.205(4) 1 calc PR C -2
C84S C -0.0099(9) 0.5405(14) 0.585(2) 0.157(13) Uani 0.205(4) 1 d PGDU C -2
H84S H -0.0371 0.5616 0.5828 0.188 Uiso 0.205(4) 1 calc PR C -2
C85S C -0.0135(7) 0.4883(14) 0.5932(14) 0.152(12) Uani 0.205(4) 1 d PGDU C -2
H85S H -0.0431 0.4737 0.5973 0.182 Uiso 0.205(4) 1 calc PR C -2
C86S C 0.0262(8) 0.4574(11) 0.596(2) 0.129(10) Uani 0.205(4) 1 d PGDU C -2
H86S H 0.0237 0.4217 0.6016 0.155 Uiso 0.205(4) 1 calc PR C -2
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'
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'
N N 0.0061 0.0033 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N3 Mn1 N1 157.5(2) . .
N3 Mn1 N2 87.88(19) . .
N1 Mn1 N2 87.97(19) . .
N3 Mn1 N4 87.4(2) . .
N1 Mn1 N4 87.89(19) . .
N2 Mn1 N4 157.1(2) . .
N3 Mn1 N6 94.4(2) . .
N1 Mn1 N6 107.69(19) . .
N2 Mn1 N6 110.51(18) . .
N4 Mn1 N6 92.15(18) . .
C201 N1 C204 108.1(5) . .
C201 N1 Mn1 126.3(4) . .
C204 N1 Mn1 125.0(4) . .
C209 N2 C206 107.5(5) . .
C209 N2 Mn1 126.2(4) . .
C206 N2 Mn1 125.3(4) . .
C211 N3 C214 107.4(5) . .
C211 N3 Mn1 126.4(4) . .
C214 N3 Mn1 124.5(4) . .
C216 N4 C219 106.8(5) . .
C216 N4 Mn1 124.6(4) . .
C219 N4 Mn1 126.7(4) . .
N1 C201 C220 126.3(6) . .
N1 C201 C202 108.1(5) . .
C220 C201 C202 125.5(5) . .
C203 C202 C201 108.5(5) . .
C203 C202 H202 125.7 . .
C201 C202 H202 125.7 . .
C202 C203 C204 106.0(6) . .
C202 C203 H203 127.0 . .
C204 C203 H203 127.0 . .
N1 C204 C205 125.8(6) . .
N1 C204 C203 109.2(5) . .
C205 C204 C203 124.9(6) . .
C206 C205 C204 126.2(6) . .
C206 C205 C227 116.8(5) . .
C204 C205 C227 117.0(5) . .
N2 C206 C205 125.7(5) . .
N2 C206 C207 109.1(5) . .
C205 C206 C207 125.2(6) . .
C208 C207 C206 106.9(6) . .
C208 C207 H207 126.5 . .
C206 C207 H207 126.5 . .
C207 C208 C209 107.4(5) . .
C207 C208 H208 126.3 . .
C209 C208 H208 126.3 . .
N2 C209 C210 125.3(5) . .
N2 C209 C208 109.1(5) . .
C210 C209 C208 125.5(5) . .
C211 C210 C209 126.5(6) . .
C211 C210 C233 116.6(5) . .
C209 C210 C233 116.9(5) . .
N3 C211 C210 125.2(6) . .
N3 C211 C212 109.2(5) . .
C210 C211 C212 125.6(6) . .
C213 C212 C211 107.5(6) . .
C213 C212 H212 126.2 . .
C211 C212 H212 126.2 . .
C212 C213 C214 106.5(6) . .
C212 C213 H213 126.8 . .
C214 C213 H213 126.8 . .
N3 C214 C215 125.8(6) . .
N3 C214 C213 109.2(5) . .
C215 C214 C213 125.0(6) . .
C214 C215 C216 125.4(6) . .
C214 C215 C245 118.6(10) . .
C216 C215 C245 114.6(10) . .
C214 C215 C239 116.0(10) . .
C216 C215 C239 117.6(9) . .
C245 C215 C239 23.7(8) . .
N4 C216 C215 125.8(5) . .
N4 C216 C217 109.3(6) . .
C215 C216 C217 124.9(6) . .
C218 C217 C216 107.2(6) . .
C218 C217 H217 126.4 . .
C216 C217 H217 126.4 . .
C217 C218 C219 107.6(6) . .
C217 C218 H218 126.2 . .
C219 C218 H218 126.2 . .
N4 C219 C218 109.1(6) . .
N4 C219 C220 124.2(5) . .
C218 C219 C220 126.6(6) . .
C201 C220 C219 126.7(5) . .
C201 C220 C221 117.2(6) . .
C219 C220 C221 116.1(5) . .
C222 C221 C226 117.8(6) . .
C222 C221 C220 120.9(5) . .
C226 C221 C220 121.4(6) . .
C221 C222 C223 121.1(6) . .
C221 C222 H222 119.4 . .
C223 C222 H222 119.4 . .
C224 C223 C222 120.4(7) . .
C224 C223 H223 119.8 . .
C222 C223 H223 119.8 . .
C225 C224 C223 119.9(6) . .
C225 C224 H224 120.0 . .
C223 C224 H224 120.0 . .
C224 C225 C226 120.0(6) . .
C224 C225 H225 120.0 . .
C226 C225 H225 120.0 . .
C225 C226 C221 120.8(6) . .
C225 C226 H226 119.6 . .
C221 C226 H226 119.6 . .
C228 C227 C232 117.3(6) . .
C228 C227 C205 121.7(6) . .
C232 C227 C205 121.0(5) . .
C229 C228 C227 121.5(6) . .
C229 C228 H228 119.3 . .
C227 C228 H228 119.3 . .
C228 C229 C230 120.3(6) . .
C228 C229 H229 119.9 . .
C230 C229 H229 119.9 . .
C231 C230 C229 119.3(7) . .
C231 C230 H230 120.3 . .
C229 C230 H230 120.3 . .
C230 C231 C232 121.3(7) . .
C230 C231 H231 119.4 . .
C232 C231 H231 119.4 . .
C231 C232 C227 120.3(7) . .
C231 C232 H232 119.8 . .
C227 C232 H232 119.8 . .
C238 C233 C234 118.2(6) . .
C238 C233 C210 121.4(6) . .
C234 C233 C210 120.3(6) . .
C235 C234 C233 120.7(7) . .
C235 C234 H234 119.7 . .
C233 C234 H234 119.7 . .
C236 C235 C234 120.9(7) . .
C236 C235 H235 119.6 . .
C234 C235 H235 119.6 . .
C235 C236 C237 119.8(7) . .
C235 C236 H236 120.1 . .
C237 C236 H236 120.1 . .
C238 C237 C236 118.9(7) . .
C238 C237 H237 120.5 . .
C236 C237 H237 120.5 . .
C233 C238 C237 121.3(7) . .
C233 C238 H238 119.3 . .
C237 C238 H238 119.3 . .
C240 C239 C244 116.8(17) . .
C240 C239 C215 120.0(16) . .
C244 C239 C215 123.2(13) . .
C239 C240 C241 121(2) . .
C239 C240 H240 119.7 . .
C241 C240 H240 119.7 . .
C242 C241 C240 119(2) . .
C242 C241 H241 120.6 . .
C240 C241 H241 120.6 . .
C243 C242 C241 120.6(19) . .
C243 C242 H242 119.7 . .
C241 C242 H242 119.7 . .
C242 C243 C244 123.5(19) . .
C242 C243 H243 118.2 . .
C244 C243 H243 118.2 . .
C243 C244 C239 119.4(16) . .
C243 C244 H244 120.3 . .
C239 C244 H244 120.3 . .
C246 C245 C250 119.7(16) . .
C246 C245 C215 127.8(16) . .
C250 C245 C215 112.4(15) . .
C245 C246 C247 117.4(18) . .
C245 C246 H246 121.3 . .
C247 C246 H246 121.3 . .
C248 C247 C246 123.5(19) . .
C248 C247 H247 118.3 . .
C246 C247 H247 118.3 . .
C247 C248 C249 118.8(18) . .
C247 C248 H248 120.6 . .
C249 C248 H248 120.6 . .
C250 C249 C248 119(2) . .
C250 C249 H249 120.4 . .
C248 C249 H249 120.4 . .
C249 C250 C245 121.2(18) . .
C249 C250 H250 119.4 . .
C245 C250 H250 119.4 . .
C101 N5 C101 103.4(6) . 6
C101 N5 H5 104(4) . .
C101 N5 H5 104(4) 6 .
C105 N6 C106 119.1(5) . .
C105 N6 Mn1 120.9(4) . .
C106 N6 Mn1 119.5(4) . .
N5 C101 C102 110.2(5) . .
N5 C101 C107 103.3(5) . .
C102 C101 C107 115.8(5) . .
N5 C101 H101 109.1 . .
C102 C101 H101 109.1 . .
C107 C101 H101 109.1 . .
C103 C102 C106 117.5(6) . .
C103 C102 C101 123.5(6) . .
C106 C102 C101 118.9(5) . .
C102 C103 C104 121.0(6) . .
C102 C103 H103 119.5 . .
C104 C103 H103 119.5 . .
C103 C104 C105 118.0(6) . .
C103 C104 H104 121.0 . .
C105 C104 H104 121.0 . .
N6 C105 C104 122.4(6) . .
N6 C105 H105 118.8 . .
C104 C105 H105 118.8 . .
N6 C106 C102 122.0(6) . .
N6 C106 H106 119.0 . .
C102 C106 H106 119.0 . .
C111 C107 C108 100.2(5) . .
C111 C107 C101 113.6(5) . .
C108 C107 C101 112.6(5) . .
C111 C107 C107 114.1(3) . 6
C108 C107 C107 113.8(3) . 6
C101 C107 C107 103.1(3) . 6
C121 C108 C109 119.6(6) . .
C121 C108 C107 124.6(6) . .
C109 C108 C107 109.8(6) . .
C118 C109 C110 120.9(7) . .
C118 C109 C108 120.4(7) . .
C110 C109 C108 107.9(5) . .
C115 C110 C109 120.9(6) . .
C115 C110 C111 119.8(7) . .
C109 C110 C111 109.6(6) . .
C112 C111 C110 119.7(6) . .
C112 C111 C107 124.8(5) . .
C110 C111 C107 109.0(5) . .
C111 C112 C113 121.4(6) . .
C111 C112 C112 120.1(3) . 6
C113 C112 C112 106.8(4) . 6
C114 C113 C112 118.3(7) . .
C114 C113 C122 120.8(6) . .
C112 C113 C122 109.6(7) . .
C115 C114 C113 119.9(6) . .
C115 C114 C125 109.9(7) . .
C113 C114 C125 117.8(8) . .
C114 C115 C110 120.7(7) . .
C114 C115 C116 107.3(7) . .
C110 C115 C116 118.7(8) . .
C117 C116 C126 122.5(7) . .
C117 C116 C115 118.6(7) . .
C126 C116 C115 106.8(8) . .
C116 C117 C118 121.6(6) . .
C116 C117 C129 117.9(7) . .
C118 C117 C129 109.1(7) . .
C109 C118 C119 119.9(7) . .
C109 C118 C117 119.2(8) . .
C119 C118 C117 107.8(6) . .
C120 C119 C118 119.2(6) . .
C120 C119 C130 120.6(7) . .
C118 C119 C130 108.5(7) . .
C119 C120 C121 120.5(7) . .
C119 C120 C133 119.3(6) . .
C121 C120 C133 108.6(7) . .
C108 C121 C120 120.3(7) . .
C108 C121 C121 120.4(4) . 6
C120 C121 C121 107.5(4) . 6
C123 C122 C113 120.5(5) . .
C123 C122 C113 120.5(5) . 6
C113 C122 C113 107.4(8) . 6
C122 C123 C124 119.3(6) . .
C122 C123 C124 119.3(6) . 6
C124 C123 C124 109.1(9) . 6
C125 C124 C123 121.8(7) . .
C125 C124 C134 119.7(8) . .
C123 C124 C134 105.9(8) . .
C124 C125 C126 122.7(7) . .
C124 C125 C114 119.7(8) . .
C126 C125 C114 105.6(8) . .
C125 C126 C127 119.8(8) . .
C125 C126 C116 110.4(6) . .
C127 C126 C116 117.5(8) . .
C128 C127 C126 120.5(8) . .
C128 C127 C135 109.7(6) . .
C126 C127 C135 117.6(8) . .
C129 C128 C127 120.8(6) . .
C129 C128 C137 120.6(7) . .
C127 C128 C137 106.6(7) . .
C128 C129 C130 122.0(6) . .
C128 C129 C117 120.7(8) . .
C130 C129 C117 105.4(7) . .
C131 C130 C129 118.8(7) . .
C131 C130 C119 119.8(7) . .
C129 C130 C119 109.2(7) . .
C130 C131 C132 120.3(6) . .
C130 C131 C138 119.3(7) . .
C132 C131 C138 108.5(6) . .
C133 C132 C131 119.5(5) . .
C133 C132 C131 119.5(5) . 6
C131 C132 C131 108.2(8) . 6
C132 C133 C120 120.5(5) . .
C132 C133 C120 120.5(5) . 6
C120 C133 C120 107.9(8) . 6
C134 C134 C135 122.0(4) 6 .
C134 C134 C124 109.5(5) 6 .
C135 C134 C124 117.3(7) . .
C134 C135 C136 118.0(7) . .
C134 C135 C127 122.7(6) . .
C136 C135 C127 106.9(6) . .
C136 C136 C137 119.5(4) 6 .
C136 C136 C135 120.0(4) 6 .
C137 C136 C135 107.7(6) . .
C138 C137 C136 120.3(6) . .
C138 C137 C128 118.8(6) . .
C136 C137 C128 109.1(6) . .
C137 C138 C138 120.3(4) . 6
C137 C138 C131 120.4(6) . .
C138 C138 C131 107.4(4) 6 .
C11S C11S C12S 120.3(4) 2_556 .
C11S C11S Cl11 122.4(3) 2_556 .
C12S C11S Cl11 117.3(6) . .
C13S C12S C11S 118.0(7) . .
C13S C12S H12S 121.0 . .
C11S C12S H12S 121.0 . .
C13S C13S C12S 121.6(4) 2_556 .
C13S C13S H13S 119.2 2_556 .
C12S C13S H13S 119.2 . .
C22S C21S C26S 120.0 . .
C22S C21S Cl21 121.4(7) . .
C26S C21S Cl21 118.6(7) . .
C21S C22S C23S 120.0 . .
C21S C22S Cl22 120.9(7) . .
C23S C22S Cl22 119.1(7) . .
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 . .
C31S C31S C36S 121.5(6) 6 .
C31S C31S Cl31 120.8(5) 6 .
C36S C31S Cl31 117.3(6) . .
C35S C36S C31S 117.9(7) . .
C35S C36S H36S 121.0 . .
C31S C36S H36S 121.0 . .
C36S C35S C35S 119.5(7) . 6
C36S C35S H35S 120.2 . .
C35S C35S H35S 120.2 6 .
C02S C01S C06S 120.0 . .
C02S C01S Cl01 121.5(7) . .
C06S C01S Cl01 118.4(7) . .
C03S C02S C01S 120.0 . .
C03S C02S Cl02 118.7(7) . .
C01S C02S Cl02 120.9(7) . .
C02S C03S C04S 120.0 . .
C02S C03S H03S 120.0 . .
C04S C03S H03S 120.0 . .
C03S C04S C05S 120.0 . .
C03S C04S H04S 120.0 . .
C05S C04S H04S 120.0 . .
C04S C05S C06S 120.0 . .
C04S C05S H05S 120.0 . .
C06S C05S H05S 120.0 . .
C05S C06S C01S 120.0 . .
C05S C06S H06S 120.0 . .
C01S C06S H06S 120.0 . .
C82S C81S C86S 120.0 . .
C82S C81S Cl81 121.3(7) . .
C86S C81S Cl81 118.6(7) . .
C81S C82S C83S 120.0 . .
C81S C82S Cl82 120.5(7) . .
C83S C82S Cl82 118.7(7) . .
C84S C83S C82S 120.0 . .
C84S C83S H83S 120.0 . .
C82S C83S H83S 120.0 . .
C83S C84S C85S 120.0 . .
C83S C84S H84S 120.0 . .
C85S C84S H84S 120.0 . .
C86S C85S C84S 120.0 . .
C86S C85S H85S 120.0 . .
C84S 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
Mn1 N3 2.106(5) .
Mn1 N1 2.108(5) .
Mn1 N2 2.109(5) .
Mn1 N4 2.119(5) .
Mn1 N6 2.199(5) .
N1 C201 1.362(7) .
N1 C204 1.368(7) .
N2 C209 1.355(7) .
N2 C206 1.364(8) .
N3 C211 1.361(7) .
N3 C214 1.373(8) .
N4 C216 1.346(8) .
N4 C219 1.369(8) .
C201 C220 1.397(8) .
C201 C202 1.442(9) .
C202 C203 1.353(8) .
C202 H202 0.9500 .
C203 C204 1.448(9) .
C203 H203 0.9500 .
C204 C205 1.408(8) .
C205 C206 1.405(9) .
C205 C227 1.490(9) .
C206 C207 1.448(8) .
C207 C208 1.338(9) .
C207 H207 0.9500 .
C208 C209 1.447(8) .
C208 H208 0.9500 .
C209 C210 1.421(9) .
C210 C211 1.404(8) .
C210 C233 1.496(8) .
C211 C212 1.437(9) .
C212 C213 1.361(9) .
C212 H212 0.9500 .
C213 C214 1.443(10) .
C213 H213 0.9500 .
C214 C215 1.407(9) .
C215 C216 1.417(9) .
C215 C245 1.488(19) .
C215 C239 1.52(2) .
C216 C217 1.436(9) .
C217 C218 1.325(10) .
C217 H217 0.9500 .
C218 C219 1.421(9) .
C218 H218 0.9500 .
C219 C220 1.425(9) .
C220 C221 1.489(8) .
C221 C222 1.365(9) .
C221 C226 1.402(9) .
C222 C223 1.370(9) .
C222 H222 0.9500 .
C223 C224 1.364(10) .
C223 H223 0.9500 .
C224 C225 1.363(10) .
C224 H224 0.9500 .
C225 C226 1.367(9) .
C225 H225 0.9500 .
C226 H226 0.9500 .
C227 C228 1.403(8) .
C227 C232 1.415(9) .
C228 C229 1.369(9) .
C228 H228 0.9500 .
C229 C230 1.397(10) .
C229 H229 0.9500 .
C230 C231 1.367(10) .
C230 H230 0.9500 .
C231 C232 1.381(10) .
C231 H231 0.9500 .
C232 H232 0.9500 .
C233 C238 1.369(9) .
C233 C234 1.374(9) .
C234 C235 1.362(10) .
C234 H234 0.9500 .
C235 C236 1.346(11) .
C235 H235 0.9500 .
C236 C237 1.384(11) .
C236 H236 0.9500 .
C237 C238 1.371(9) .
C237 H237 0.9500 .
C238 H238 0.9500 .
C239 C240 1.37(2) .
C239 C244 1.46(3) .
C240 C241 1.40(3) .
C240 H240 0.9500 .
C241 C242 1.38(4) .
C241 H241 0.9500 .
C242 C243 1.31(3) .
C242 H242 0.9500 .
C243 C244 1.32(2) .
C243 H243 0.9500 .
C244 H244 0.9500 .
C245 C246 1.35(3) .
C245 C250 1.42(2) .
C246 C247 1.42(2) .
C246 H246 0.9500 .
C247 C248 1.29(3) .
C247 H247 0.9500 .
C248 C249 1.45(3) .
C248 H248 0.9500 .
C249 C250 1.31(2) .
C249 H249 0.9500 .
C250 H250 0.9500 .
N5 C101 1.461(7) .
N5 C101 1.461(7) 6
N5 H5 0.86(9) .
N6 C105 1.312(8) .
N6 C106 1.326(8) .
C101 C102 1.512(9) .
C101 C107 1.560(8) .
C101 H101 1.0000 .
C102 C103 1.351(9) .
C102 C106 1.404(8) .
C103 C104 1.360(9) .
C103 H103 0.9500 .
C104 C105 1.391(9) .
C104 H104 0.9500 .
C105 H105 0.9500 .
C106 H106 0.9500 .
C107 C111 1.528(8) .
C107 C108 1.531(8) .
C107 C107 1.587(11) 6
C108 C121 1.346(9) .
C108 C109 1.442(9) .
C109 C118 1.385(9) .
C109 C110 1.421(10) .
C110 C115 1.386(10) .
C110 C111 1.442(8) .
C111 C112 1.345(8) .
C112 C113 1.431(9) .
C112 C112 1.484(13) 6
C113 C114 1.429(11) .
C113 C122 1.433(9) .
C114 C115 1.383(11) .
C114 C125 1.497(10) .
C115 C116 1.487(10) .
C116 C117 1.381(12) .
C116 C126 1.438(12) .
C117 C118 1.430(11) .
C117 C129 1.470(10) .
C118 C119 1.412(11) .
C119 C120 1.392(11) .
C119 C130 1.444(10) .
C120 C121 1.435(9) .
C120 C133 1.437(9) .
C121 C121 1.462(15) 6
C122 C123 1.421(14) .
C122 C113 1.433(9) 6
C123 C124 1.436(10) .
C123 C124 1.436(10) 6
C124 C125 1.386(12) .
C124 C134 1.461(10) .
C125 C126 1.406(12) .
C126 C127 1.430(10) .
C127 C128 1.416(11) .
C127 C135 1.442(11) .
C128 C129 1.364(10) .
C128 C137 1.445(9) .
C129 C130 1.429(11) .
C130 C131 1.404(10) .
C131 C132 1.421(9) .
C131 C138 1.467(9) .
C132 C133 1.418(14) .
C132 C131 1.421(9) 6
C133 C120 1.437(9) 6
C134 C134 1.362(17) 6
C134 C135 1.416(10) .
C135 C136 1.440(9) .
C136 C136 1.424(14) 6
C136 C137 1.425(9) .
C137 C138 1.391(9) .
C138 C138 1.424(13) 6
Cl11 C11S 1.709(8) .
C11S C11S 1.364(15) 2_556
C11S C12S 1.399(11) .
C12S C13S 1.381(10) .
C12S H12S 0.9500 .
C13S C13S 1.330(14) 2_556
C13S H13S 0.9500 .
Cl21 C21S 1.647(10) .
Cl22 C22S 1.754(11) .
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 .
Cl31 C31S 1.708(8) .
C31S C31S 1.35(2) 6
C31S C36S 1.399(11) .
C36S C35S 1.381(10) .
C36S H36S 0.9500 .
C35S C35S 1.45(4) 6
C35S H35S 0.9500 .
Cl01 C01S 1.648(10) .
Cl02 C02S 1.755(11) .
C01S C02S 1.3900 .
C01S C06S 1.3900 .
C02S C03S 1.3900 .
C03S C04S 1.3900 .
C03S H03S 0.9500 .
C04S C05S 1.3900 .
C04S H04S 0.9500 .
C05S C06S 1.3900 .
C05S H05S 0.9500 .
C06S H06S 0.9500 .
Cl81 C81S 1.647(10) .
Cl82 C82S 1.756(11) .
C81S C82S 1.3900 .
C81S C86S 1.3900 .
C82S C83S 1.3900 .
C83S C84S 1.3900 .
C83S H83S 0.9500 .
C84S C85S 1.3900 .
C84S H84S 0.9500 .
C85S C86S 1.3900 .
C85S H85S 0.9500 .
C86S H86S 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N3 Mn1 N1 C201 89.9(6) . .
N2 Mn1 N1 C201 169.4(5) . .
N4 Mn1 N1 C201 11.9(5) . .
N6 Mn1 N1 C201 -79.7(5) . .
N3 Mn1 N1 C204 -99.2(6) . .
N2 Mn1 N1 C204 -19.7(5) . .
N4 Mn1 N1 C204 -177.2(5) . .
N6 Mn1 N1 C204 91.2(5) . .
N3 Mn1 N2 C209 -15.7(5) . .
N1 Mn1 N2 C209 -173.6(5) . .
N4 Mn1 N2 C209 -93.9(7) . .
N6 Mn1 N2 C209 78.3(5) . .
N3 Mn1 N2 C206 177.8(5) . .
N1 Mn1 N2 C206 19.9(5) . .
N4 Mn1 N2 C206 99.6(6) . .
N6 Mn1 N2 C206 -88.2(5) . .
N1 Mn1 N3 C211 95.4(6) . .
N2 Mn1 N3 C211 15.9(5) . .
N4 Mn1 N3 C211 173.5(5) . .
N6 Mn1 N3 C211 -94.5(5) . .
N1 Mn1 N3 C214 -101.3(7) . .
N2 Mn1 N3 C214 179.2(5) . .
N4 Mn1 N3 C214 -23.2(5) . .
N6 Mn1 N3 C214 68.8(5) . .
N3 Mn1 N4 C216 25.5(5) . .
N1 Mn1 N4 C216 -176.5(5) . .
N2 Mn1 N4 C216 103.8(6) . .
N6 Mn1 N4 C216 -68.8(5) . .
N3 Mn1 N4 C219 -172.5(5) . .
N1 Mn1 N4 C219 -14.4(5) . .
N2 Mn1 N4 C219 -94.1(7) . .
N6 Mn1 N4 C219 93.2(5) . .
C204 N1 C201 C220 -179.7(6) . .
Mn1 N1 C201 C220 -7.5(9) . .
C204 N1 C201 C202 -1.4(6) . .
Mn1 N1 C201 C202 170.7(4) . .
N1 C201 C202 C203 0.7(7) . .
C220 C201 C202 C203 179.0(6) . .
C201 C202 C203 C204 0.3(7) . .
C201 N1 C204 C205 -174.4(6) . .
Mn1 N1 C204 C205 13.4(8) . .
C201 N1 C204 C203 1.6(7) . .
Mn1 N1 C204 C203 -170.7(4) . .
C202 C203 C204 N1 -1.2(7) . .
C202 C203 C204 C205 174.8(6) . .
N1 C204 C205 C206 1.7(10) . .
C203 C204 C205 C206 -173.6(6) . .
N1 C204 C205 C227 -178.6(5) . .
C203 C204 C205 C227 6.0(9) . .
C209 N2 C206 C205 177.7(6) . .
Mn1 N2 C206 C205 -13.7(8) . .
C209 N2 C206 C207 -0.6(6) . .
Mn1 N2 C206 C207 168.0(4) . .
C204 C205 C206 N2 -1.6(10) . .
C227 C205 C206 N2 178.8(5) . .
C204 C205 C206 C207 176.5(6) . .
C227 C205 C206 C207 -3.2(9) . .
N2 C206 C207 C208 -0.1(7) . .
C205 C206 C207 C208 -178.4(6) . .
C206 C207 C208 C209 0.7(7) . .
C206 N2 C209 C210 179.7(6) . .
Mn1 N2 C209 C210 11.2(8) . .
C206 N2 C209 C208 1.0(6) . .
Mn1 N2 C209 C208 -167.5(4) . .
C207 C208 C209 N2 -1.1(7) . .
C207 C208 C209 C210 -179.8(6) . .
N2 C209 C210 C211 0.1(10) . .
C208 C209 C210 C211 178.6(6) . .
N2 C209 C210 C233 -179.6(6) . .
C208 C209 C210 C233 -1.1(9) . .
C214 N3 C211 C210 -177.2(6) . .
Mn1 N3 C211 C210 -11.6(9) . .
C214 N3 C211 C212 2.9(7) . .
Mn1 N3 C211 C212 168.6(4) . .
C209 C210 C211 N3 0.1(10) . .
C233 C210 C211 N3 179.8(6) . .
C209 C210 C211 C212 179.9(6) . .
C233 C210 C211 C212 -0.4(9) . .
N3 C211 C212 C213 -4.1(8) . .
C210 C211 C212 C213 176.1(7) . .
C211 C212 C213 C214 3.4(8) . .
C211 N3 C214 C215 177.6(7) . .
Mn1 N3 C214 C215 11.7(10) . .
C211 N3 C214 C213 -0.8(8) . .
Mn1 N3 C214 C213 -166.8(5) . .
C212 C213 C214 N3 -1.7(9) . .
C212 C213 C214 C215 179.8(7) . .
N3 C214 C215 C216 8.9(12) . .
C213 C214 C215 C216 -172.8(7) . .
N3 C214 C215 C245 174.4(10) . .
C213 C214 C215 C245 -7.4(13) . .
N3 C214 C215 C239 -159.0(9) . .
C213 C214 C215 C239 19.2(13) . .
C219 N4 C216 C215 178.6(7) . .
Mn1 N4 C216 C215 -16.3(9) . .
C219 N4 C216 C217 -0.4(7) . .
Mn1 N4 C216 C217 164.6(4) . .
C214 C215 C216 N4 -6.4(12) . .
C245 C215 C216 N4 -172.4(9) . .
C239 C215 C216 N4 161.4(9) . .
C214 C215 C216 C217 172.5(7) . .
C245 C215 C216 C217 6.5(13) . .
C239 C215 C216 C217 -19.7(13) . .
N4 C216 C217 C218 1.1(8) . .
C215 C216 C217 C218 -177.9(7) . .
C216 C217 C218 C219 -1.4(8) . .
C216 N4 C219 C218 -0.4(7) . .
Mn1 N4 C219 C218 -165.0(4) . .
C216 N4 C219 C220 177.2(6) . .
Mn1 N4 C219 C220 12.6(8) . .
C217 C218 C219 N4 1.2(8) . .
C217 C218 C219 C220 -176.5(6) . .
N1 C201 C220 C219 -0.1(10) . .
C202 C201 C220 C219 -178.1(6) . .
N1 C201 C220 C221 180.0(6) . .
C202 C201 C220 C221 2.0(9) . .
N4 C219 C220 C201 -2.6(10) . .
C218 C219 C220 C201 174.7(6) . .
N4 C219 C220 C221 177.3(6) . .
C218 C219 C220 C221 -5.5(9) . .
C201 C220 C221 C222 70.3(8) . .
C219 C220 C221 C222 -109.6(7) . .
C201 C220 C221 C226 -109.9(7) . .
C219 C220 C221 C226 70.2(8) . .
C226 C221 C222 C223 0.5(11) . .
C220 C221 C222 C223 -179.7(7) . .
C221 C222 C223 C224 -0.9(12) . .
C222 C223 C224 C225 0.6(12) . .
C223 C224 C225 C226 0.1(12) . .
C224 C225 C226 C221 -0.5(11) . .
C222 C221 C226 C225 0.2(10) . .
C220 C221 C226 C225 -179.6(6) . .
C206 C205 C227 C228 72.4(7) . .
C204 C205 C227 C228 -107.3(7) . .
C206 C205 C227 C232 -107.2(7) . .
C204 C205 C227 C232 73.1(8) . .
C232 C227 C228 C229 -1.2(9) . .
C205 C227 C228 C229 179.2(6) . .
C227 C228 C229 C230 1.2(9) . .
C228 C229 C230 C231 -1.8(10) . .
C229 C230 C231 C232 2.3(12) . .
C230 C231 C232 C227 -2.4(12) . .
C228 C227 C232 C231 1.7(10) . .
C205 C227 C232 C231 -178.6(6) . .
C211 C210 C233 C238 -69.9(8) . .
C209 C210 C233 C238 109.9(7) . .
C211 C210 C233 C234 112.1(7) . .
C209 C210 C233 C234 -68.1(8) . .
C238 C233 C234 C235 3.1(11) . .
C210 C233 C234 C235 -178.9(7) . .
C233 C234 C235 C236 -0.3(12) . .
C234 C235 C236 C237 -0.4(12) . .
C235 C236 C237 C238 -1.6(12) . .
C234 C233 C238 C237 -5.1(10) . .
C210 C233 C238 C237 176.8(6) . .
C236 C237 C238 C233 4.4(11) . .
C214 C215 C239 C240 -119.0(16) . .
C216 C215 C239 C240 72.1(18) . .
C245 C215 C239 C240 -17(3) . .
C214 C215 C239 C244 63.3(19) . .
C216 C215 C239 C244 -105.7(17) . .
C245 C215 C239 C244 166(5) . .
C244 C239 C240 C241 2(3) . .
C215 C239 C240 C241 -175.7(18) . .
C239 C240 C241 C242 2(3) . .
C240 C241 C242 C243 -6(4) . .
C241 C242 C243 C244 5(3) . .
C242 C243 C244 C239 -1(3) . .
C240 C239 C244 C243 -2(3) . .
C215 C239 C244 C243 175.3(15) . .
C214 C215 C245 C246 -60(2) . .
C216 C215 C245 C246 107(2) . .
C239 C215 C245 C246 -150(5) . .
C214 C215 C245 C250 116.8(14) . .
C216 C215 C245 C250 -76.2(15) . .
C239 C215 C245 C250 27(3) . .
C250 C245 C246 C247 3(3) . .
C215 C245 C246 C247 179.6(16) . .
C245 C246 C247 C248 -1(3) . .
C246 C247 C248 C249 -1(4) . .
C247 C248 C249 C250 0(4) . .
C248 C249 C250 C245 2(3) . .
C246 C245 C250 C249 -4(3) . .
C215 C245 C250 C249 179.1(15) . .
N3 Mn1 N6 C105 23.3(5) . .
N1 Mn1 N6 C105 -160.7(4) . .
N2 Mn1 N6 C105 -66.1(5) . .
N4 Mn1 N6 C105 110.9(5) . .
N3 Mn1 N6 C106 -148.0(4) . .
N1 Mn1 N6 C106 28.0(5) . .
N2 Mn1 N6 C106 122.6(4) . .
N4 Mn1 N6 C106 -60.4(5) . .
C101 N5 C101 C102 -172.0(4) 6 .
C101 N5 C101 C107 -47.7(8) 6 .
N5 C101 C102 C103 40.3(9) . .
C107 C101 C102 C103 -76.4(8) . .
N5 C101 C102 C106 -136.6(6) . .
C107 C101 C102 C106 106.7(6) . .
C106 C102 C103 C104 -0.6(9) . .
C101 C102 C103 C104 -177.5(6) . .
C102 C103 C104 C105 0.9(10) . .
C106 N6 C105 C104 0.1(9) . .
Mn1 N6 C105 C104 -171.2(5) . .
C103 C104 C105 N6 -0.6(10) . .
C105 N6 C106 C102 0.2(9) . .
Mn1 N6 C106 C102 171.7(4) . .
C103 C102 C106 N6 0.0(9) . .
C101 C102 C106 N6 177.1(5) . .
N5 C101 C107 C111 -95.8(6) . .
C102 C101 C107 C111 24.7(7) . .
N5 C101 C107 C108 151.2(5) . .
C102 C101 C107 C108 -88.3(7) . .
N5 C101 C107 C107 28.1(5) . 6
C102 C101 C107 C107 148.6(4) . 6
C111 C107 C108 C121 134.6(6) . .
C101 C107 C108 C121 -104.4(7) . .
C107 C107 C108 C121 12.5(7) 6 .
C111 C107 C108 C109 -18.0(6) . .
C101 C107 C108 C109 103.0(6) . .
C107 C107 C108 C109 -140.1(4) 6 .
C121 C108 C109 C118 2.8(9) . .
C107 C108 C109 C118 157.0(6) . .
C121 C108 C109 C110 -141.9(6) . .
C107 C108 C109 C110 12.3(7) . .
C118 C109 C110 C115 0.9(9) . .
C108 C109 C110 C115 145.4(6) . .
C118 C109 C110 C111 -144.9(6) . .
C108 C109 C110 C111 -0.4(7) . .
C115 C110 C111 C112 -4.8(8) . .
C109 C110 C111 C112 141.4(6) . .
C115 C110 C111 C107 -157.8(5) . .
C109 C110 C111 C107 -11.6(6) . .
C108 C107 C111 C112 -133.7(6) . .
C101 C107 C111 C112 105.9(6) . .
C107 C107 C111 C112 -11.7(6) 6 .
C108 C107 C111 C110 17.5(6) . .
C101 C107 C111 C110 -102.8(5) . .
C107 C107 C111 C110 139.5(3) 6 .
C110 C111 C112 C113 2.0(8) . .
C107 C111 C112 C113 150.4(6) . .
C110 C111 C112 C112 -136.0(4) . 6
C107 C111 C112 C112 12.4(7) . 6
C111 C112 C113 C114 1.1(9) . .
C112 C112 C113 C114 143.9(5) 6 .
C111 C112 C113 C122 -142.9(7) . .
C112 C112 C113 C122 0.0(6) 6 .
C112 C113 C114 C115 -1.5(10) . .
C122 C113 C114 C115 138.3(7) . .
C112 C113 C114 C125 -140.1(6) . .
C122 C113 C114 C125 -0.2(10) . .
C113 C114 C115 C110 -1.3(10) . .
C125 C114 C115 C110 140.2(6) . .
C113 C114 C115 C116 -141.6(6) . .
C125 C114 C115 C116 -0.2(8) . .
C109 C110 C115 C114 -138.0(7) . .
C111 C110 C115 C114 4.4(9) . .
C109 C110 C115 C116 -1.9(9) . .
C111 C110 C115 C116 140.4(6) . .
C114 C115 C116 C117 142.7(7) . .
C110 C115 C116 C117 1.4(10) . .
C114 C115 C116 C126 -0.7(7) . .
C110 C115 C116 C126 -141.9(7) . .
C126 C116 C117 C118 137.5(7) . .
C115 C116 C117 C118 0.2(10) . .
C126 C116 C117 C129 -2.1(10) . .
C115 C116 C117 C129 -139.4(6) . .
C110 C109 C118 C119 137.2(7) . .
C108 C109 C118 C119 -2.9(10) . .
C110 C109 C118 C117 0.7(9) . .
C108 C109 C118 C117 -139.4(7) . .
C116 C117 C118 C109 -1.2(10) . .
C129 C117 C118 C109 141.4(6) . .
C116 C117 C118 C119 -142.4(7) . .
C129 C117 C118 C119 0.3(7) . .
C109 C118 C119 C120 1.6(10) . .
C117 C118 C119 C120 142.4(6) . .
C109 C118 C119 C130 -141.7(7) . .
C117 C118 C119 C130 -0.8(7) . .
C118 C119 C120 C121 0.0(10) . .
C130 C119 C120 C121 138.8(7) . .
C118 C119 C120 C133 -139.1(7) . .
C130 C119 C120 C133 -0.3(10) . .
C109 C108 C121 C120 -1.2(9) . .
C107 C108 C121 C120 -151.4(6) . .
C109 C108 C121 C121 136.9(5) . 6
C107 C108 C121 C121 -13.2(7) . 6
C119 C120 C121 C108 -0.1(10) . .
C133 C120 C121 C108 142.8(7) . .
C119 C120 C121 C121 -143.0(5) . 6
C133 C120 C121 C121 -0.1(6) . 6
C114 C113 C122 C123 0.6(12) . .
C112 C113 C122 C123 143.5(7) . .
C114 C113 C122 C113 -142.9(6) . 6
C112 C113 C122 C113 0.1(10) . 6
C113 C122 C123 C124 -0.3(13) . .
C113 C122 C123 C124 138.3(7) 6 .
C113 C122 C123 C124 -138.3(7) . 6
C113 C122 C123 C124 0.3(13) 6 6
C122 C123 C124 C125 -0.2(12) . .
C124 C123 C124 C125 141.7(6) 6 .
C122 C123 C124 C134 -141.8(8) . .
C124 C123 C124 C134 0.0(11) 6 .
C123 C124 C125 C126 -136.7(8) . .
C134 C124 C125 C126 -0.1(11) . .
C123 C124 C125 C114 0.5(11) . .
C134 C124 C125 C114 137.1(7) . .
C115 C114 C125 C124 -142.7(7) . .
C113 C114 C125 C124 -0.3(10) . .
C115 C114 C125 C126 0.9(8) . .
C113 C114 C125 C126 143.3(7) . .
C124 C125 C126 C127 -0.5(11) . .
C114 C125 C126 C127 -142.7(7) . .
C124 C125 C126 C116 140.9(7) . .
C114 C125 C126 C116 -1.3(8) . .
C117 C116 C126 C125 -140.3(7) . .
C115 C116 C126 C125 1.3(7) . .
C117 C116 C126 C127 2.1(10) . .
C115 C116 C126 C127 143.7(6) . .
C125 C126 C127 C128 137.7(7) . .
C116 C126 C127 C128 -1.1(10) . .
C125 C126 C127 C135 -0.9(10) . .
C116 C126 C127 C135 -139.7(7) . .
C126 C127 C128 C129 0.3(10) . .
C135 C127 C128 C129 141.8(6) . .
C126 C127 C128 C137 -142.6(6) . .
C135 C127 C128 C137 -1.0(7) . .
C127 C128 C129 C130 -137.7(7) . .
C137 C128 C129 C130 0.1(10) . .
C127 C128 C129 C117 -0.3(9) . .
C137 C128 C129 C117 137.5(6) . .
C116 C117 C129 C128 1.1(9) . .
C118 C117 C129 C128 -143.1(6) . .
C116 C117 C129 C130 144.6(6) . .
C118 C117 C129 C130 0.3(7) . .
C128 C129 C130 C131 -0.3(10) . .
C117 C129 C130 C131 -143.2(6) . .
C128 C129 C130 C119 142.0(6) . .
C117 C129 C130 C119 -0.9(7) . .
C120 C119 C130 C131 0.3(10) . .
C118 C119 C130 C131 143.0(7) . .
C120 C119 C130 C129 -141.6(7) . .
C118 C119 C130 C129 1.1(7) . .
C129 C130 C131 C132 138.8(7) . .
C119 C130 C131 C132 0.4(10) . .
C129 C130 C131 C138 0.2(9) . .
C119 C130 C131 C138 -138.2(7) . .
C130 C131 C132 C133 -1.1(11) . .
C138 C131 C132 C133 141.4(7) . .
C130 C131 C132 C131 -142.7(6) . 6
C138 C131 C132 C131 -0.1(10) . 6
C131 C132 C133 C120 1.2(12) . .
C131 C132 C133 C120 138.4(7) 6 .
C131 C132 C133 C120 -138.4(7) . 6
C131 C132 C133 C120 -1.2(12) 6 6
C119 C120 C133 C132 -0.5(11) . .
C121 C120 C133 C132 -143.9(8) . .
C119 C120 C133 C120 143.6(6) . 6
C121 C120 C133 C120 0.2(10) . 6
C125 C124 C134 C134 -142.6(6) . 6
C123 C124 C134 C134 0.0(7) . 6
C125 C124 C134 C135 2.1(10) . .
C123 C124 C134 C135 144.8(7) . .
C134 C134 C135 C136 -0.7(7) 6 .
C124 C134 C135 C136 -140.8(6) . .
C134 C134 C135 C127 136.4(5) 6 .
C124 C134 C135 C127 -3.7(10) . .
C128 C127 C135 C134 -139.6(7) . .
C126 C127 C135 C134 3.2(10) . .
C128 C127 C135 C136 1.4(7) . .
C126 C127 C135 C136 144.2(6) . .
C134 C135 C136 C136 0.7(7) . 6
C127 C135 C136 C136 -142.5(4) . 6
C134 C135 C136 C137 142.0(6) . .
C127 C135 C136 C137 -1.2(7) . .
C136 C136 C137 C138 -0.3(7) 6 .
C135 C136 C137 C138 -141.8(6) . .
C136 C136 C137 C128 142.1(4) 6 .
C135 C136 C137 C128 0.6(7) . .
C129 C128 C137 C138 0.3(9) . .
C127 C128 C137 C138 143.3(6) . .
C129 C128 C137 C136 -142.7(6) . .
C127 C128 C137 C136 0.3(7) . .
C136 C137 C138 C138 0.3(7) . 6
C128 C137 C138 C138 -138.6(4) . 6
C136 C137 C138 C131 138.3(6) . .
C128 C137 C138 C131 -0.5(8) . .
C130 C131 C138 C137 0.3(9) . .
C132 C131 C138 C137 -142.7(7) . .
C130 C131 C138 C138 143.0(5) . 6
C132 C131 C138 C138 0.1(6) . 6
C11S C11S C12S C13S 1.0(13) 2_556 .
Cl11 C11S C12S C13S -179.3(6) . .
C11S C12S C13S C13S -0.2(13) . 2_556
C26S C21S C22S C23S 0.0 . .
Cl21 C21S C22S C23S -179.6(4) . .
C26S C21S C22S Cl22 -180.0(8) . .
Cl21 C21S C22S Cl22 0.4(9) . .
C21S C22S C23S C24S 0.0 . .
Cl22 C22S C23S C24S 180.0(8) . .
C22S C23S C24S C25S 0.0 . .
C23S C24S C25S C26S 0.0 . .
C24S C25S C26S C21S 0.0 . .
C22S C21S C26S C25S 0.0 . .
Cl21 C21S C26S C25S 179.6(3) . .
C31S C31S C36S C35S 12(2) 6 .
Cl31 C31S C36S C35S -174.8(16) . .
C31S C36S C35S C35S -12(2) . 6
C06S C01S C02S C03S 0.0 . .
Cl01 C01S C02S C03S 178.5(14) . .
C06S C01S C02S Cl02 173.1(13) . .
Cl01 C01S C02S Cl02 -8.4(14) . .
C01S C02S C03S C04S 0.0 . .
Cl02 C02S C03S C04S -173.2(12) . .
C02S C03S C04S C05S 0.0 . .
C03S C04S C05S C06S 0.0 . .
C04S C05S C06S C01S 0.0 . .
C02S C01S C06S C05S 0.0 . .
Cl01 C01S C06S C05S -178.5(13) . .
C86S C81S C82S C83S 0.0 . .
Cl81 C81S C82S C83S -178(3) . .
C86S C81S C82S Cl82 -169.8(19) . .
Cl81 C81S C82S Cl82 12(3) . .
C81S C82S C83S C84S 0.0 . .
Cl82 C82S C83S C84S 170.0(19) . .
C82S C83S C84S C85S 0.0 . .
C83S C84S C85S C86S 0.0 . .
C84S C85S C86S C81S 0.0 . .
C82S C81S C86S C85S 0.0 . .
Cl81 C81S C86S C85S 178(3) . .
