#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:59:17 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179434 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/31/4333176.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_4333176
loop_
_publ_author_name
'Konarev, Dmitri V.'
'Khasanov, Salavat S.'
'Saito, Gunzi'
'Otsuka, Akihiro'
'Lyubovskaya, Rimma N.'
_publ_section_title
;
 Ionic and neutral C60 complexes with coordination assemblies of metal
 tetraphenylporphyrins, MIITPP2.DMP (M=Mn, Zn). Coexistence of (C60-)2
 dimers bonded by one and two single bonds in the same compound.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7601
_journal_page_last               7609
_journal_paper_doi               10.1021/ic061628z
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety
'2(C44 H28 N4 MN1), C6 H14 N2, C120-, 2(C10 H23 N2 S1-), 5(C6 H4 CL2)'
_chemical_formula_sum            'C264 H136 Cl10 Mn2 N14 S2'
_chemical_formula_weight         4032.37
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.668(2)
_cell_angle_beta                 108.425(2)
_cell_angle_gamma                94.286(2)
_cell_formula_units_Z            1
_cell_length_a                   14.2060(5)
_cell_length_b                   15.2780(5)
_cell_length_c                   21.8810(7)
_cell_measurement_reflns_used    23942
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2
_cell_volume                     4489.9(3)
_computing_cell_refinement       MAC-DENZO
_computing_data_collection       MAC-DENZO
_computing_data_reduction        MAC-DENZO
_computing_molecular_graphics    'WinGX (Farrugia, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0.08
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'MAC_Science Image Plate diffractometer'
_diffrn_measurement_method       'oscillation pattern raflections integration'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            34675
_diffrn_reflns_theta_full        27.40
_diffrn_reflns_theta_max         27.40
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.385
_exptl_absorpt_correction_T_max  0.9270
_exptl_absorpt_correction_T_min  0.8309
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
reflections integration procedure incorporates scaling procedures that takes
into account absorption corrections too; in case of low absorption crystals it 
works well
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2070
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.084
_refine_diff_density_min         -1.134
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1698
_refine_ls_number_reflns         18906
_refine_ls_number_restraints     13692
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0858P)²+7.6043P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1592
_refine_ls_wR_factor_ref         0.1632
_reflns_number_gt                16912
_reflns_number_total             18906
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061628zsup1.cif
_cod_data_source_block           sk211
_cod_depositor_comments
'Adding full bibliography for 4333176--4333177.cif.'
_cod_database_code               4333176
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.50036(2) 0.61516(2) 0.119937(15) 0.01538(7) Uani 1 1 d . . .
N1 N 0.36854(13) 0.63488(12) 0.14424(8) 0.0156(3) Uani 1 1 d . . .
N2 N 0.54934(14) 0.54999(12) 0.20943(9) 0.0177(4) Uani 1 1 d . . .
N3 N 0.65422(14) 0.65607(12) 0.13723(9) 0.0184(4) Uani 1 1 d . A .
N4 N 0.46849(14) 0.72966(12) 0.06425(8) 0.0168(4) Uani 1 1 d . A .
C1 C 0.28743(15) 0.67126(14) 0.10315(10) 0.0160(4) Uani 1 1 d . A .
C2 C 0.19920(16) 0.64240(15) 0.11942(11) 0.0194(4) Uani 1 1 d . . .
H2 H 0.1330 0.6560 0.0976 0.023 Uiso 1 1 calc R . .
C3 C 0.22911(16) 0.59209(15) 0.17186(11) 0.0202(4) Uani 1 1 d . . .
H3 H 0.1880 0.5651 0.1943 0.024 Uiso 1 1 calc R . .
C4 C 0.33533(16) 0.58739(14) 0.18704(10) 0.0165(4) Uani 1 1 d . . .
C5 C 0.39379(16) 0.53840(14) 0.23775(10) 0.0165(4) Uani 1 1 d . . .
C6 C 0.49364(16) 0.52124(14) 0.24735(10) 0.0171(4) Uani 1 1 d . . .
C7 C 0.55422(17) 0.47363(15) 0.30069(11) 0.0219(5) Uani 1 1 d . . .
H7 H 0.5337 0.4475 0.3341 0.026 Uiso 1 1 calc R . .
C8 C 0.64572(18) 0.47372(15) 0.29368(12) 0.0242(5) Uani 1 1 d . . .
H8 H 0.7011 0.4465 0.3208 0.029 Uiso 1 1 calc R . .
C9 C 0.64331(17) 0.52306(14) 0.23713(11) 0.0202(4) Uani 1 1 d . A .
C10 C 0.72769(17) 0.54748(15) 0.21862(12) 0.0213(4) Uani 1 1 d . . .
C11 C 0.73254(16) 0.61034(15) 0.17292(11) 0.0203(4) Uani 1 1 d . A .
C12 C 0.82116(17) 0.64017(16) 0.15769(12) 0.0234(5) Uani 1 1 d . . .
H12 H 0.8851 0.6189 0.1749 0.028 Uiso 1 1 calc R A .
C13 C 0.79623(17) 0.70450(16) 0.11412(12) 0.0228(5) Uani 1 1 d . A .
H13 H 0.8395 0.7369 0.0956 0.027 Uiso 1 1 calc R . .
C14 C 0.69118(16) 0.71391(15) 0.10147(11) 0.0188(4) Uani 1 1 d . . .
C15 C 0.63681(17) 0.77472(15) 0.05890(10) 0.0190(4) Uani 1 1 d . A .
C16 C 0.53346(16) 0.78306(15) 0.04387(10) 0.0178(4) Uani 1 1 d . . .
C17 C 0.48124(17) 0.85221(16) 0.00611(11) 0.0210(4) Uani 1 1 d . A .
H17 H 0.5091 0.8979 -0.0135 0.025 Uiso 1 1 calc R . .
C18 C 0.38456(17) 0.83909(15) 0.00423(10) 0.0204(4) Uani 1 1 d . . .
H18 H 0.3320 0.8738 -0.0172 0.025 Uiso 1 1 calc R A .
C19 C 0.37687(16) 0.76240(14) 0.04102(10) 0.0167(4) Uani 1 1 d . A .
C20 C 0.29049(16) 0.73090(14) 0.05501(9) 0.0159(4) Uani 1 1 d . . .
C21 C 0.34765(16) 0.50902(14) 0.28749(10) 0.0168(4) Uani 1 1 d . . .
C22 C 0.31147(17) 0.57157(15) 0.31915(11) 0.0209(4) Uani 1 1 d . . .
H22 H 0.3143 0.6311 0.3074 0.025 Uiso 1 1 calc R . .
C23 C 0.27137(18) 0.54873(17) 0.36763(12) 0.0245(5) Uani 1 1 d . . .
H23 H 0.2466 0.5923 0.3884 0.029 Uiso 1 1 calc R . .
C24 C 0.26757(17) 0.46217(17) 0.38565(11) 0.0238(5) Uani 1 1 d . . .
H24 H 0.2410 0.4462 0.4191 0.029 Uiso 1 1 calc R . .
C25 C 0.30274(19) 0.39936(16) 0.35453(12) 0.0245(5) Uani 1 1 d . . .
H25 H 0.3003 0.3400 0.3668 0.029 Uiso 1 1 calc R . .
C26 C 0.34181(18) 0.42186(15) 0.30526(11) 0.0215(4) Uani 1 1 d . . .
H26 H 0.3645 0.3777 0.2837 0.026 Uiso 1 1 calc R . .
C27 C 0.82149(12) 0.50625(11) 0.25795(11) 0.0189(6) Uani 0.850(4) 1 d PG A 1
C28 C 0.90269(14) 0.55770(9) 0.29829(11) 0.0238(6) Uani 0.850(4) 1 d PG A 1
H28 H 0.9007 0.6196 0.3011 0.029 Uiso 0.850(4) 1 calc PR A 1
C29 C 0.98674(12) 0.51857(12) 0.33458(10) 0.0288(7) Uani 0.850(4) 1 d PG A 1
H29 H 1.0422 0.5537 0.3621 0.035 Uiso 0.850(4) 1 calc PR A 1
C30 C 0.98960(12) 0.42799(13) 0.33054(11) 0.0364(8) Uani 0.850(4) 1 d PG A 1
H30 H 1.0470 0.4013 0.3553 0.044 Uiso 0.850(4) 1 calc PR A 1
C31 C 0.90840(15) 0.37655(9) 0.29020(12) 0.0384(8) Uani 0.850(4) 1 d PG A 1
H31 H 0.9103 0.3146 0.2874 0.046 Uiso 0.850(4) 1 calc PR A 1
C32 C 0.82434(12) 0.41568(11) 0.25391(11) 0.0304(7) Uani 0.850(4) 1 d PG A 1
H32 H 0.7688 0.3805 0.2263 0.036 Uiso 0.850(4) 1 calc PR A 1
C27A C 0.8221(8) 0.5031(7) 0.2350(6) 0.0189(6) Uani 0.150(4) 1 d PG A 2
C28A C 0.9053(9) 0.5489(6) 0.2781(7) 0.0238(6) Uani 0.150(4) 1 d PG A 2
H28A H 0.9032 0.6089 0.2890 0.029 Uiso 0.150(4) 1 calc PR A 2
C29A C 0.9915(8) 0.5068(8) 0.3054(6) 0.0288(7) Uani 0.150(4) 1 d PG A 2
H29A H 1.0483 0.5381 0.3349 0.035 Uiso 0.150(4) 1 calc PR A 2
C30A C 0.9945(7) 0.4190(8) 0.2894(7) 0.0364(8) Uani 0.150(4) 1 d PG A 2
H30A H 1.0534 0.3903 0.3080 0.044 Uiso 0.150(4) 1 calc PR A 2
C31A C 0.9114(9) 0.3732(6) 0.2463(8) 0.0384(8) Uani 0.150(4) 1 d PG A 2
H31A H 0.9135 0.3131 0.2354 0.046 Uiso 0.150(4) 1 calc PR A 2
C32A C 0.8252(7) 0.4152(7) 0.2190(7) 0.0304(7) Uani 0.150(4) 1 d PG A 2
H32A H 0.7684 0.3839 0.1895 0.036 Uiso 0.150(4) 1 calc PR A 2
C33 C 0.69108(16) 0.83602(15) 0.02659(11) 0.0195(4) Uani 1 1 d . . .
C34 C 0.75896(18) 0.90397(16) 0.06129(11) 0.0239(5) Uani 1 1 d . A .
H34 H 0.7729 0.9102 0.1066 0.029 Uiso 1 1 calc R . .
C35 C 0.80625(19) 0.96262(18) 0.03010(12) 0.0278(5) Uani 1 1 d . . .
H35 H 0.8516 1.0091 0.0541 0.033 Uiso 1 1 calc R A .
C36 C 0.78746(19) 0.95348(18) -0.03590(12) 0.0273(5) Uani 1 1 d . A .
H36 H 0.8205 0.9930 -0.0571 0.033 Uiso 1 1 calc R . .
C37 C 0.7198(2) 0.8859(2) -0.07089(13) 0.0330(6) Uani 1 1 d . . .
H37 H 0.7063 0.8796 -0.1162 0.040 Uiso 1 1 calc R A .
C38 C 0.6719(2) 0.82781(18) -0.03978(12) 0.0303(5) Uani 1 1 d . A .
H38 H 0.6257 0.7821 -0.0640 0.036 Uiso 1 1 calc R . .
C39 C 0.19566(16) 0.76796(15) 0.01787(10) 0.0177(4) Uani 1 1 d . A .
C40 C 0.14065(17) 0.81171(16) 0.04946(11) 0.0218(4) Uani 1 1 d . . .
H40 H 0.1650 0.8196 0.0951 0.026 Uiso 1 1 calc R A .
C41 C 0.05061(19) 0.84393(18) 0.01529(13) 0.0290(5) Uani 1 1 d . A .
H41 H 0.0136 0.8731 0.0375 0.035 Uiso 1 1 calc R . .
C42 C 0.01526(19) 0.83324(19) -0.05113(14) 0.0340(6) Uani 1 1 d . . .
H42 H -0.0467 0.8543 -0.0747 0.041 Uiso 1 1 calc R A .
C43 C 0.0702(2) 0.7919(2) -0.08317(12) 0.0336(6) Uani 1 1 d . A .
H43 H 0.0463 0.7858 -0.1289 0.040 Uiso 1 1 calc R . .
C44 C 0.16017(19) 0.75911(17) -0.04923(11) 0.0259(5) Uani 1 1 d . . .
H44 H 0.1973 0.7308 -0.0718 0.031 Uiso 1 1 calc R A .
N5 N 0.44505(15) 0.49699(13) 0.04691(9) 0.0218(4) Uani 1 1 d . . .
C45 C 0.39957(18) 0.52212(17) -0.02060(12) 0.0257(5) Uani 1 1 d . . .
H45A H 0.3496 0.5646 -0.0222 0.031 Uiso 1 1 calc R . .
H45B H 0.3647 0.4694 -0.0472 0.031 Uiso 1 1 calc R . .
C46 C 0.5232(2) 0.43729(16) 0.04839(12) 0.0259(5) Uani 1 1 d . . .
H46A H 0.4917 0.3823 0.0236 0.031 Uiso 1 1 calc R . .
H46B H 0.5564 0.4220 0.0935 0.031 Uiso 1 1 calc R . .
C47 C 0.3678(2) 0.4489(2) 0.06839(16) 0.0381(6) Uani 1 1 d . . .
H47A H 0.3419 0.3956 0.0411 0.057 Uiso 1 1 calc R . .
H47B H 0.3135 0.4864 0.0651 0.057 Uiso 1 1 calc R . .
H47C H 0.3968 0.4328 0.1133 0.057 Uiso 1 1 calc R . .
S1 S 0.60079(5) 0.63070(5) 0.46263(3) 0.03485(16) Uani 1 1 d . . .
N6 N 0.52921(17) 0.92774(15) 0.22604(11) 0.0299(5) Uani 1 1 d . . .
N7 N 0.62247(15) 0.79754(14) 0.31788(11) 0.0265(4) Uani 1 1 d . . .
C48 C 0.5069(3) 0.9792(2) 0.16828(16) 0.0494(8) Uani 1 1 d . . .
H48A H 0.5209 1.0418 0.1807 0.074 Uiso 1 1 calc R . .
H48B H 0.4365 0.9674 0.1430 0.074 Uiso 1 1 calc R . .
H48C H 0.5484 0.9629 0.1423 0.074 Uiso 1 1 calc R . .
C49 C 0.5083(2) 0.83416(18) 0.20913(13) 0.0315(6) Uani 1 1 d . . .
H49A H 0.5546 0.8154 0.1868 0.038 Uiso 1 1 calc R . .
H49B H 0.4396 0.8230 0.1792 0.038 Uiso 1 1 calc R . .
C50 C 0.6321(2) 0.9440(2) 0.26725(15) 0.0363(6) Uani 1 1 d . . .
H50A H 0.6481 1.0078 0.2773 0.044 Uiso 1 1 calc R . .
H50B H 0.6771 0.9240 0.2444 0.044 Uiso 1 1 calc R . .
C51 C 0.51981(17) 0.78126(17) 0.26860(12) 0.0254(5) Uani 1 1 d . . .
H51A H 0.5072 0.7180 0.2558 0.030 Uiso 1 1 calc R . .
H51B H 0.4693 0.7965 0.2885 0.030 Uiso 1 1 calc R . .
C52 C 0.64797(19) 0.89582(18) 0.32886(13) 0.0307(6) Uani 1 1 d . . .
H52A H 0.6064 0.9195 0.3529 0.037 Uiso 1 1 calc R . .
H52B H 0.7185 0.9069 0.3559 0.037 Uiso 1 1 calc R . .
C53 C 0.6981(2) 0.7547(2) 0.29537(16) 0.0381(7) Uani 1 1 d . . .
H53A H 0.6754 0.6929 0.2834 0.057 Uiso 1 1 calc R . .
H53B H 0.7620 0.7585 0.3302 0.057 Uiso 1 1 calc R . .
H53C H 0.7064 0.7849 0.2579 0.057 Uiso 1 1 calc R . .
C54 C 0.6238(2) 0.76288(18) 0.38317(13) 0.0313(6) Uani 1 1 d . . .
H54A H 0.6912 0.7768 0.4143 0.038 Uiso 1 1 calc R . .
H54B H 0.5766 0.7943 0.3985 0.038 Uiso 1 1 calc R . .
C55 C 0.5968(2) 0.66499(18) 0.38307(14) 0.0361(6) Uani 1 1 d . . .
H55A H 0.6440 0.6327 0.3683 0.043 Uiso 1 1 calc R . .
H55B H 0.5291 0.6503 0.3525 0.043 Uiso 1 1 calc R . .
C56 C 0.4940(2) 0.68167(18) 0.47136(14) 0.0325(6) Uani 1 1 d . . .
H56A H 0.5123 0.7450 0.4826 0.039 Uiso 1 1 calc R . .
H56B H 0.4392 0.6761 0.4299 0.039 Uiso 1 1 calc R . .
C57 C 0.4591(3) 0.6388(2) 0.52341(16) 0.0457(7) Uani 1 1 d . . .
H57A H 0.4445 0.5756 0.5135 0.069 Uiso 1 1 calc R . .
H57B H 0.3988 0.6645 0.5252 0.069 Uiso 1 1 calc R . .
H57C H 0.5115 0.6487 0.5651 0.069 Uiso 1 1 calc R . .
C301 C 0.02677(15) 0.99582(13) 0.47341(10) 0.0130(5) Uani 0.73 1 d PDU . 1
C302 C -0.00566(12) 0.91131(12) 0.43264(8) 0.0156(5) Uani 0.73 1 d PDU B 1
C303 C -0.07512(16) 0.92947(10) 0.37053(7) 0.0173(5) Uani 0.73 1 d PDU B 1
C304 C -0.07437(15) 1.02355(9) 0.36425(7) 0.0159(5) Uani 0.73 1 d PDU B 1
C305 C -0.00435(12) 1.06517(13) 0.42241(7) 0.0146(5) Uani 0.73 1 d PDU B 1
C306 C 0.13810(13) 1.00489(9) 0.50212(10) 0.0164(5) Uani 0.73 1 d PDU B 1
C307 C 0.20041(11) 1.08164(14) 0.49644(10) 0.0160(5) Uani 0.73 1 d PDU B 1
C308 C 0.29879(14) 1.05743(10) 0.50039(9) 0.0180(5) Uani 0.73 1 d PDU B 1
C309 C 0.29780(14) 0.96329(9) 0.50674(9) 0.0174(5) Uani 0.73 1 d PDU B 1
C310 C 0.19875(11) 0.93198(12) 0.50635(10) 0.0163(5) Uani 0.73 1 d PDU B 1
C311 C 0.05245(13) 0.84058(12) 0.43820(8) 0.0172(5) Uani 0.73 1 d PDU B 1
C312 C 0.15671(10) 0.85038(10) 0.47763(10) 0.0179(5) Uani 0.73 1 d PDU B 1
C313 C 0.20935(13) 0.79980(12) 0.44425(8) 0.0206(6) Uani 0.73 1 d PDU B 1
C314 C 0.13821(10) 0.75860(16) 0.38615(7) 0.0213(6) Uani 0.73 1 d PDU B 1
C315 C 0.04003(14) 0.78326(14) 0.38236(7) 0.0189(5) Uani 0.73 1 d PDU B 1
C316 C -0.08685(16) 0.87482(9) 0.31686(7) 0.0197(5) Uani 0.73 1 d PDU B 1
C317 C -0.02762(12) 0.80013(13) 0.32300(7) 0.0192(5) Uani 0.73 1 d PDU B 1
C318 C -0.00052(12) 0.79237(14) 0.26467(7) 0.0212(5) Uani 0.73 1 d PDU B 1
C319 C -0.04402(13) 0.86136(10) 0.22240(10) 0.0217(5) Uani 0.73 1 d PDU B 1
C320 C -0.09780(17) 0.91251(10) 0.25459(8) 0.0208(5) Uani 0.73 1 d PDU B 1
C321 C -0.08514(15) 1.05987(9) 0.30459(7) 0.0166(5) Uani 0.73 1 d PDU B 1
C322 C -0.09641(16) 1.00309(10) 0.24866(7) 0.0191(5) Uani 0.73 1 d PDU B 1
C323 C -0.04208(13) 1.04643(9) 0.20988(10) 0.0213(5) Uani 0.73 1 d PDU B 1
C324 C 0.00274(12) 1.12991(13) 0.24234(8) 0.0211(5) Uani 0.73 1 d PDU B 1
C325 C -0.02432(11) 1.13879(13) 0.30068(7) 0.0187(5) Uani 0.73 1 d PDU B 1
C326 C 0.05517(13) 1.14009(12) 0.41842(7) 0.0173(5) Uani 0.73 1 d PDU B 1
C327 C 0.04439(13) 1.17768(12) 0.35630(7) 0.0180(5) Uani 0.73 1 d PDU B 1
C328 C 0.14276(9) 1.20984(15) 0.35616(7) 0.0195(5) Uani 0.73 1 d PDU B 1
C329 C 0.21329(13) 1.19245(13) 0.41815(7) 0.0191(5) Uani 0.73 1 d PDU B 1
C330 C 0.15951(10) 1.14980(11) 0.45767(10) 0.0183(5) Uani 0.73 1 d PDU B 1
C331 C 0.26837(11) 0.96532(10) 0.22182(10) 0.0204(5) Uani 0.73 1 d PDU B 1
C332 C 0.31295(12) 1.04915(12) 0.25370(8) 0.0205(5) Uani 0.73 1 d PDU B 1
C333 C 0.38385(16) 1.03151(11) 0.31567(7) 0.0197(5) Uani 0.73 1 d PDU B 1
C334 C 0.38279(16) 0.93709(9) 0.32196(7) 0.0202(5) Uani 0.73 1 d PDU B 1
C335 C 0.31124(12) 0.89619(13) 0.26397(7) 0.0212(5) Uani 0.73 1 d PDU B 1
C336 C 0.16817(13) 0.95631(8) 0.18498(9) 0.0217(5) Uani 0.73 1 d PDU B 1
C337 C 0.10642(10) 0.87812(13) 0.18932(9) 0.0228(6) Uani 0.73 1 d PDU B 1
C338 C 0.00799(14) 0.90291(11) 0.18520(9) 0.0227(5) Uani 0.73 1 d PDU B 1
C339 C 0.00975(14) 0.99746(10) 0.17919(9) 0.0207(5) Uani 0.73 1 d PDU B 1
C340 C 0.10814(10) 1.03039(12) 0.17896(9) 0.0210(5) Uani 0.73 1 d PDU B 1
C341 C 0.25526(13) 1.12008(10) 0.24818(8) 0.0201(5) Uani 0.73 1 d PDU B 1
C342 C 0.15077(10) 1.11067(10) 0.20967(11) 0.0204(5) Uani 0.73 1 d PDU B 1
C343 C 0.09708(13) 1.16133(12) 0.24211(8) 0.0208(5) Uani 0.73 1 d PDU B 1
C344 C 0.16869(10) 1.20175(16) 0.30023(7) 0.0209(5) Uani 0.73 1 d PDU B 1
C345 C 0.26699(14) 1.17721(13) 0.30398(7) 0.0194(6) Uani 0.73 1 d PDU B 1
C346 C 0.39452(16) 1.08595(9) 0.36925(7) 0.0197(5) Uani 0.73 1 d PDU B 1
C347 C 0.33441(12) 1.15994(14) 0.36342(7) 0.0183(5) Uani 0.73 1 d PDU B 1
C348 C 0.30749(11) 1.16876(14) 0.42168(7) 0.0179(5) Uani 0.73 1 d PDU B 1
C349 C 0.35102(12) 1.09929(10) 0.46338(10) 0.0187(5) Uani 0.73 1 d PDU B 1
C350 C 0.40520(17) 1.04817(10) 0.43140(8) 0.0190(5) Uani 0.73 1 d PDU B 1
C351 C 0.39264(15) 0.90085(9) 0.38148(7) 0.0198(5) Uani 0.73 1 d PDU B 1
C352 C 0.40403(16) 0.95765(11) 0.43738(8) 0.0197(5) Uani 0.73 1 d PDU B 1
C353 C 0.34909(13) 0.91406(9) 0.47578(11) 0.0210(5) Uani 0.73 1 d PDU B 1
C354 C 0.30413(12) 0.83015(13) 0.44418(8) 0.0216(5) Uani 0.73 1 d PDU B 1
C355 C 0.33078(12) 0.82269(13) 0.38563(7) 0.0216(5) Uani 0.73 1 d PDU B 1
C356 C 0.25215(13) 0.82102(12) 0.26789(8) 0.0232(6) Uani 0.73 1 d PDU B 1
C357 C 0.26259(14) 0.78319(12) 0.33002(7) 0.0230(5) Uani 0.73 1 d PDU B 1
C358 C 0.16415(10) 0.75069(15) 0.33022(7) 0.0221(6) Uani 0.73 1 d PDU B 1
C359 C 0.09353(14) 0.76816(13) 0.26826(7) 0.0222(5) Uani 0.73 1 d PDU B 1
C360 C 0.14771(10) 0.81146(11) 0.22936(11) 0.0228(5) Uani 0.73 1 d PDU B 1
C401 C -0.0098(12) 1.0262(12) 0.4497(8) 0.017 Uani 0.14 1 d P . 2
C402 C -0.0733(9) 0.9773(5) 0.3848(3) 0.019 Uani 0.14 1 d PD C 2
C403 C -0.0899(7) 1.0384(4) 0.3329(4) 0.020 Uani 0.14 1 d PD C 2
C404 C -0.0267(5) 1.1182(6) 0.3580(3) 0.020 Uani 0.14 1 d PD C 2
C405 C 0.0260(5) 1.1094(8) 0.4259(4) 0.018 Uani 0.14 1 d PD C 2
C406 C 0.0640(12) 0.9726(11) 0.4951(8) 0.016 Uani 0.14 1 d P . 2
C407 C 0.1684(6) 1.0083(6) 0.5106(6) 0.012 Uani 0.14 1 d PD C 2
C408 C 0.2335(7) 0.9383(4) 0.5147(5) 0.018 Uani 0.14 1 d PD C 2
C409 C 0.1742(4) 0.8559(6) 0.4918(4) 0.017 Uani 0.14 1 d PD C 2
C410 C 0.0725(6) 0.8808(7) 0.4719(4) 0.017 Uani 0.14 1 d PD C 2
C411 C -0.0683(7) 0.8886(4) 0.3722(3) 0.019 Uani 0.14 1 d PD C 2
C412 C 0.0017(4) 0.8385(4) 0.4186(4) 0.018 Uani 0.14 1 d PD C 2
C413 C 0.0327(5) 0.7799(8) 0.3772(3) 0.019 Uani 0.14 1 d PD C 2
C414 C -0.0222(5) 0.7846(6) 0.3092(3) 0.018 Uani 0.14 1 d PD C 2
C415 C -0.0839(8) 0.8567(4) 0.3068(4) 0.019 Uani 0.14 1 d PD C 2
C416 C -0.1043(7) 1.0079(4) 0.2702(3) 0.021 Uani 0.14 1 d PD C 2
C417 C -0.0980(8) 0.9155(5) 0.2572(3) 0.021 Uani 0.14 1 d PD C 2
C418 C -0.0514(5) 0.9043(5) 0.2078(4) 0.020 Uani 0.14 1 d PD C 2
C419 C -0.0226(5) 0.9918(4) 0.1914(5) 0.021 Uani 0.14 1 d PD C 2
C420 C -0.0528(5) 1.0538(6) 0.2309(3) 0.021 Uani 0.14 1 d PD C 2
C421 C 0.0198(6) 1.1640(5) 0.3195(3) 0.021 Uani 0.14 1 d PD C 2
C422 C 0.0064(8) 1.1312(4) 0.2545(4) 0.022 Uani 0.14 1 d PD C 2
C423 C 0.0999(4) 1.1484(5) 0.2415(5) 0.022 Uani 0.14 1 d PD C 2
C424 C 0.1716(6) 1.1916(7) 0.2984(3) 0.021 Uani 0.14 1 d PD C 2
C425 C 0.1222(4) 1.2003(7) 0.3467(4) 0.020 Uani 0.14 1 d PD C 2
C426 C 0.1245(6) 1.1436(5) 0.4519(3) 0.017 Uani 0.14 1 d PD C 2
C427 C 0.1739(4) 1.1893(8) 0.4113(3) 0.017 Uani 0.14 1 d PD C 2
C428 C 0.2779(6) 1.1717(5) 0.4306(3) 0.016 Uani 0.14 1 d PD C 2
C429 C 0.2893(7) 1.1090(4) 0.4812(4) 0.013 Uani 0.14 1 d PD C 2
C430 C 0.1969(4) 1.0923(4) 0.4957(5) 0.015 Uani 0.14 1 d PD C 2
C431 C 0.3050(5) 0.9267(4) 0.2528(5) 0.020 Uani 0.14 1 d PD C 2
C432 C 0.3766(7) 0.9693(5) 0.3101(3) 0.021 Uani 0.14 1 d PD C 2
C433 C 0.3914(8) 0.9082(4) 0.3619(4) 0.022 Uani 0.14 1 d PD C 2
C434 C 0.3294(5) 0.8276(6) 0.3374(3) 0.022 Uani 0.14 1 d PD C 2
C435 C 0.2754(5) 0.8400(6) 0.2701(4) 0.022 Uani 0.14 1 d PD C 2
C436 C 0.2351(6) 0.9751(4) 0.2106(4) 0.022 Uani 0.14 1 d PD C 2
C437 C 0.1326(4) 0.9387(6) 0.1836(5) 0.020 Uani 0.14 1 d PD C 2
C438 C 0.0669(7) 1.0084(4) 0.1789(5) 0.022 Uani 0.14 1 d PD C 2
C439 C 0.1301(4) 1.0878(7) 0.2051(4) 0.022 Uani 0.14 1 d PD C 2
C440 C 0.2335(6) 1.0681(5) 0.2239(3) 0.020 Uani 0.14 1 d PD C 2
C441 C 0.3751(7) 1.0585(4) 0.3228(3) 0.019 Uani 0.14 1 d PD C 2
C442 C 0.3021(5) 1.1089(4) 0.2788(5) 0.021 Uani 0.14 1 d PD C 2
C443 C 0.2706(5) 1.1721(7) 0.3168(3) 0.020 Uani 0.14 1 d PD C 2
C444 C 0.3247(5) 1.1616(6) 0.3842(4) 0.016 Uani 0.14 1 d PD C 2
C445 C 0.3881(8) 1.0903(4) 0.3879(4) 0.018 Uani 0.14 1 d PD C 2
C446 C 0.4060(8) 0.9390(4) 0.4245(3) 0.020 Uani 0.14 1 d PD C 2
C447 C 0.4012(8) 1.0317(5) 0.4374(3) 0.018 Uani 0.14 1 d PD C 2
C448 C 0.3521(5) 1.0420(5) 0.4857(4) 0.016 Uani 0.14 1 d PD C 2
C449 C 0.3238(5) 0.9550(4) 0.5030(5) 0.017 Uani 0.14 1 d PD C 2
C450 C 0.3552(6) 0.8929(7) 0.4642(4) 0.020 Uani 0.14 1 d PD C 2
C451 C 0.2824(6) 0.7824(5) 0.3759(3) 0.021 Uani 0.14 1 d PD C 2
C452 C 0.2972(8) 0.8148(5) 0.4411(4) 0.021 Uani 0.14 1 d PD C 2
C453 C 0.2032(4) 0.7973(5) 0.4534(5) 0.019 Uani 0.14 1 d PD C 2
C454 C 0.1302(6) 0.7562(7) 0.3961(3) 0.021 Uani 0.14 1 d PD C 2
C455 C 0.1802(4) 0.7456(7) 0.3484(4) 0.021 Uani 0.14 1 d PD C 2
C456 C 0.1774(6) 0.8048(5) 0.2438(3) 0.021 Uani 0.14 1 d PD C 2
C457 C 0.1293(4) 0.7553(7) 0.2835(3) 0.020 Uani 0.14 1 d PD C 2
C458 C 0.0263(6) 0.7763(6) 0.2635(3) 0.018 Uani 0.14 1 d PD C 2
C459 C 0.0110(7) 0.8372(4) 0.2115(4) 0.018 Uani 0.14 1 d PD C 2
C460 C 0.1048(4) 0.8547(4) 0.1990(5) 0.021 Uani 0.14 1 d PD C 2
C501 C 0.02677(15) 0.99582(13) 0.47341(10) 0.013 Uani 0.13 1 d PD . 3
C502 C -0.0061(3) 1.0623(3) 0.42166(19) 0.017 Uani 0.13 1 d PD D 3
C503 C 0.0717(3) 1.1331(3) 0.4319(2) 0.017 Uani 0.13 1 d PD D 3
C504 C 0.1605(3) 1.1074(3) 0.4797(2) 0.014 Uani 0.13 1 d PD D 3
C505 C 0.1392(3) 1.0203(3) 0.5000(2) 0.014 Uani 0.13 1 d PD D 3
C506 C 0.0091(3) 0.9051(3) 0.4428(2) 0.017 Uani 0.13 1 d PD D 3
C507 C 0.0844(3) 0.8432(3) 0.4539(2) 0.019 Uani 0.13 1 d PD D 3
C508 C 0.0632(3) 0.7831(3) 0.3986(2) 0.020 Uani 0.13 1 d PD D 3
C509 C -0.0257(3) 0.8090(3) 0.3509(2) 0.020 Uani 0.13 1 d PD D 3
C510 C -0.0567(4) 0.8844(3) 0.37804(19) 0.019 Uani 0.13 1 d PD D 3
C511 C -0.0711(4) 1.0420(3) 0.35983(19) 0.019 Uani 0.13 1 d PD D 3
C512 C -0.0997(3) 0.9507(3) 0.33806(19) 0.020 Uani 0.13 1 d PD D 3
C513 C -0.1071(4) 0.9470(3) 0.2704(2) 0.019 Uani 0.13 1 d PD D 3
C514 C -0.0854(4) 1.0347(3) 0.2509(2) 0.019 Uani 0.13 1 d PD D 3
C515 C -0.0637(3) 1.0944(3) 0.30642(19) 0.019 Uani 0.13 1 d PD D 3
C516 C 0.0792(3) 1.1831(3) 0.3807(2) 0.018 Uani 0.13 1 d PD D 3
C517 C 0.0100(3) 1.1632(3) 0.3165(2) 0.021 Uani 0.13 1 d PD D 3
C518 C 0.0651(3) 1.1755(3) 0.2712(2) 0.022 Uani 0.13 1 d PD D 3
C519 C 0.1676(3) 1.2042(3) 0.3073(2) 0.020 Uani 0.13 1 d PD D 3
C520 C 0.1766(3) 1.2090(3) 0.3752(2) 0.017 Uani 0.13 1 d PD D 3
C521 C 0.2539(3) 1.1324(3) 0.4747(2) 0.014 Uani 0.13 1 d PD D 3
C522 C 0.2619(3) 1.1838(3) 0.4209(2) 0.015 Uani 0.13 1 d PD D 3
C523 C 0.3424(3) 1.1533(3) 0.4009(2) 0.017 Uani 0.13 1 d PD D 3
C524 C 0.3834(3) 1.0829(3) 0.4425(2) 0.017 Uani 0.13 1 d PD D 3
C525 C 0.3292(3) 1.0700(3) 0.4884(2) 0.016 Uani 0.13 1 d PD D 3
C526 C 0.2109(3) 0.9599(3) 0.5120(2) 0.016 Uani 0.13 1 d PD D 3
C527 C 0.3080(3) 0.9857(3) 0.5064(2) 0.017 Uani 0.13 1 d PD D 3
C528 C 0.3403(3) 0.9106(3) 0.4799(2) 0.019 Uani 0.13 1 d PD D 3
C529 C 0.2633(3) 0.8390(3) 0.4696(2) 0.019 Uani 0.13 1 d PD D 3
C530 C 0.1828(3) 0.8686(3) 0.4901(2) 0.017 Uani 0.13 1 d PD D 3
C531 C 0.2717(4) 0.9654(3) 0.2237(2) 0.021 Uani 0.13 1 d PD D 3
C532 C 0.3135(4) 0.8952(3) 0.2652(2) 0.022 Uani 0.13 1 d PD D 3
C533 C 0.2364(4) 0.8234(3) 0.2546(2) 0.022 Uani 0.13 1 d PD D 3
C534 C 0.1473(4) 0.8494(3) 0.2068(2) 0.020 Uani 0.13 1 d PD D 3
C535 C 0.1691(4) 0.9372(3) 0.1878(2) 0.020 Uani 0.13 1 d PD D 3
C536 C 0.2982(4) 1.0526(3) 0.2453(2) 0.020 Uani 0.13 1 d PD D 3
C537 C 0.2229(4) 1.1151(3) 0.2325(2) 0.020 Uani 0.13 1 d PD D 3
C538 C 0.2448(4) 1.1751(3) 0.2881(2) 0.020 Uani 0.13 1 d PD D 3
C539 C 0.3337(4) 1.1484(3) 0.3358(2) 0.019 Uani 0.13 1 d PD D 3
C540 C 0.3667(4) 1.0732(3) 0.3096(2) 0.019 Uani 0.13 1 d PD D 3
C541 C 0.3789(4) 0.9150(3) 0.3270(2) 0.022 Uani 0.13 1 d PD D 3
C542 C 0.4066(4) 1.0060(3) 0.3495(2) 0.021 Uani 0.13 1 d PD D 3
C543 C 0.4149(4) 1.0108(3) 0.4173(2) 0.018 Uani 0.13 1 d PD D 3
C544 C 0.3925(4) 0.9229(3) 0.4361(2) 0.019 Uani 0.13 1 d PD D 3
C545 C 0.3712(4) 0.8631(3) 0.3805(2) 0.020 Uani 0.13 1 d PD D 3
C546 C 0.2286(4) 0.7741(3) 0.3061(2) 0.022 Uani 0.13 1 d PD D 3
C547 C 0.2969(4) 0.7947(3) 0.3704(2) 0.021 Uani 0.13 1 d PD D 3
C548 C 0.2428(3) 0.7817(3) 0.4162(2) 0.021 Uani 0.13 1 d PD D 3
C549 C 0.1404(3) 0.7536(3) 0.3796(2) 0.022 Uani 0.13 1 d PD D 3
C550 C 0.1312(4) 0.7483(3) 0.3116(2) 0.020 Uani 0.13 1 d PD D 3
C551 C 0.0540(4) 0.8249(3) 0.2121(2) 0.018 Uani 0.13 1 d PD D 3
C552 C 0.0458(4) 0.7733(3) 0.2657(2) 0.018 Uani 0.13 1 d PD D 3
C553 C -0.0344(4) 0.8045(3) 0.2857(2) 0.019 Uani 0.13 1 d PD D 3
C554 C -0.0767(4) 0.8748(3) 0.2444(2) 0.020 Uani 0.13 1 d PD D 3
C555 C -0.0211(4) 0.8876(3) 0.1993(2) 0.019 Uani 0.13 1 d PD D 3
C556 C 0.0970(4) 0.9972(3) 0.1752(2) 0.020 Uani 0.13 1 d PD D 3
C557 C -0.0004(4) 0.9716(3) 0.1807(2) 0.020 Uani 0.13 1 d PD D 3
C558 C -0.0330(4) 1.0468(3) 0.2072(2) 0.020 Uani 0.13 1 d PD D 3
C559 C 0.0441(4) 1.1184(3) 0.2177(2) 0.021 Uani 0.13 1 d PD D 3
C560 C 0.1246(4) 1.0882(3) 0.1977(2) 0.021 Uani 0.13 1 d PD D 3
Cl1A Cl 0.44717(5) 0.26925(5) 0.20366(3) 0.03947(16) Uani 1 1 d D . .
Cl2A Cl 0.62318(5) 0.22429(5) 0.15237(3) 0.03623(15) Uani 1 1 d D . .
C1A C 0.55712(9) 0.23911(11) 0.25562(6) 0.0229(5) Uani 1 1 d GD . .
C2A C 0.63502(11) 0.22015(12) 0.23333(5) 0.0243(5) Uani 1 1 d GD . .
C3A C 0.72377(10) 0.19638(14) 0.27629(7) 0.0345(6) Uani 1 1 d GD . .
H3A H 0.7770 0.1834 0.2611 0.041 Uiso 1 1 calc R . .
C4A C 0.73461(10) 0.19158(14) 0.34154(6) 0.0414(7) Uani 1 1 d GD . .
H4A H 0.7953 0.1753 0.3709 0.050 Uiso 1 1 calc R . .
C5A C 0.65671(13) 0.21055(14) 0.36382(5) 0.0388(7) Uani 1 1 d GD . .
H5A H 0.6641 0.2073 0.4084 0.047 Uiso 1 1 calc R . .
C6A C 0.56796(11) 0.23431(12) 0.32086(7) 0.0296(5) Uani 1 1 d GD . .
H6A H 0.5147 0.2473 0.3361 0.036 Uiso 1 1 calc R . .
Cl1B Cl 0.78260(6) 0.68686(6) 0.85357(4) 0.04005(18) Uani 0.84 1 d PDU E 1
Cl2B Cl 0.89861(7) 0.64238(6) 0.99662(4) 0.04051(19) Uani 0.84 1 d PDU E 1
C1B C 0.88633(12) 0.62927(14) 0.87036(8) 0.0321(6) Uani 0.84 1 d PGDU E 1
C2B C 0.93927(14) 0.61165(15) 0.93356(7) 0.0322(6) Uani 0.84 1 d PGDU E 1
C3B C 1.02490(14) 0.56716(16) 0.94655(7) 0.0375(7) Uani 0.84 1 d PGDU E 1
H3B H 1.0611 0.5551 0.9897 0.045 Uiso 0.84 1 calc PR E 1
C4B C 1.05759(14) 0.54028(16) 0.89634(9) 0.0418(8) Uani 0.84 1 d PGDU E 1
H4B H 1.1161 0.5099 0.9052 0.050 Uiso 0.84 1 calc PR E 1
C5B C 1.00465(16) 0.55790(17) 0.83313(8) 0.0409(7) Uani 0.84 1 d PGDU E 1
H5B H 1.0270 0.5395 0.7988 0.049 Uiso 0.84 1 calc PR E 1
C6B C 0.91903(15) 0.60239(16) 0.82014(6) 0.0366(7) Uani 0.84 1 d PGDU E 1
H6B H 0.8828 0.6144 0.7769 0.044 Uiso 0.84 1 calc PR E 1
Cl1C Cl 1.0755(7) 0.4984(7) 0.9469(5) 0.0568(13) Uiso 0.09 1 d PD . 2
Cl2C Cl 0.9242(8) 0.5649(7) 1.0126(5) 0.0568(13) Uiso 0.09 1 d PD . 2
C1C C 0.9813(15) 0.5600(18) 0.9053(6) 0.0568(13) Uiso 0.09 1 d PGD F 2
C2C C 0.9172(14) 0.5926(16) 0.9350(6) 0.0568(13) Uiso 0.09 1 d PGD F 2
C3C C 0.8400(15) 0.6408(17) 0.9001(8) 0.0568(13) Uiso 0.09 1 d PGD F 2
H3C H 0.7961 0.6631 0.9204 0.068 Uiso 0.09 1 calc PR F 2
C4C C 0.8268(16) 0.6563(18) 0.8356(7) 0.0568(13) Uiso 0.09 1 d PGD F 2
H4C H 0.7740 0.6892 0.8117 0.068 Uiso 0.09 1 calc PR F 2
C5C C 0.8909(18) 0.6237(19) 0.8059(6) 0.0568(13) Uiso 0.09 1 d PGD F 2
H5C H 0.8819 0.6343 0.7618 0.068 Uiso 0.09 1 calc PR F 2
C6C C 0.9682(17) 0.5756(19) 0.8408(6) 0.0568(13) Uiso 0.09 1 d PGD F 2
H6C H 1.0120 0.5533 0.8206 0.068 Uiso 0.09 1 calc PR F 2
Cl1F Cl 0.7768(9) 0.6755(9) 0.9061(6) 0.0568(13) Uiso 0.07 1 d PD G 3
Cl2F Cl 0.9403(10) 0.5918(10) 1.0190(5) 0.0568(13) Uiso 0.07 1 d PD . 3
C1F C 0.8608(10) 0.6113(10) 0.8899(5) 0.0568(13) Uiso 0.07 1 d PGD G 3
C2F C 0.9321(11) 0.5739(11) 0.9393(6) 0.0568(13) Uiso 0.07 1 d PGD G 3
C3F C 0.9992(15) 0.5219(16) 0.9250(8) 0.0568(13) Uiso 0.07 1 d PGD . 3
H3F H 1.0480 0.4963 0.9588 0.068 Uiso 0.07 1 calc PR G 3
C4F C 0.995(2) 0.507(2) 0.8613(9) 0.0568(13) Uiso 0.07 1 d PGD G 3
H4F H 1.0408 0.4719 0.8515 0.068 Uiso 0.07 1 calc PR G 3
C5F C 0.924(2) 0.545(2) 0.8119(7) 0.0568(13) Uiso 0.07 1 d PGD G 3
H5F H 0.9206 0.5350 0.7684 0.068 Uiso 0.07 1 calc PR G 3
C6F C 0.8565(16) 0.5969(16) 0.8262(5) 0.0568(13) Uiso 0.07 1 d PGD G 3
H6F H 0.8077 0.6225 0.7925 0.068 Uiso 0.07 1 calc PR G 3
Cl1D Cl 0.1003(3) 0.36381(17) 0.50994(19) 0.1119(12) Uani 0.50 1 d PDU . .
Cl2D Cl 0.1790(3) 0.5648(2) 0.52682(19) 0.1325(16) Uani 0.50 1 d PDU . .
C1D C 0.0197(3) 0.4442(2) 0.5027(4) 0.084(2) Uani 0.50 1 d PGDU . .
C2D C 0.0540(3) 0.5325(2) 0.5100(4) 0.0768(17) Uani 0.50 1 d PGDU . .
C3D C -0.0128(4) 0.5966(3) 0.5029(4) 0.140(4) Uani 0.50 1 d PGDU . .
H3D H 0.0106 0.6569 0.5079 0.168 Uiso 0.50 1 calc PR . .
C4D C -0.1140(4) 0.5723(4) 0.4884(4) 0.185(5) Uani 0.50 1 d PGDU . .
H4D H -0.1596 0.6160 0.4835 0.222 Uiso 0.50 1 calc PR . .
C5D C -0.1482(3) 0.4839(5) 0.4811(5) 0.209(7) Uani 0.50 1 d PGDU . .
H5D H -0.2174 0.4673 0.4712 0.251 Uiso 0.50 1 calc PR . .
C6D C -0.0814(3) 0.4199(3) 0.4883(4) 0.133(4) Uani 0.50 1 d PGDU . .
H6D H -0.1048 0.3595 0.4833 0.159 Uiso 0.50 1 calc PR . .
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'
Mn Mn 0.3368 0.7283 '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'
S S 0.1246 0.1234 '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_3
N4 Mn1 N3 86.55(7) .
N4 Mn1 N1 85.87(7) .
N3 Mn1 N1 146.30(7) .
N4 Mn1 N2 152.71(7) .
N3 Mn1 N2 85.95(7) .
N1 Mn1 N2 85.95(7) .
N4 Mn1 N5 105.69(7) .
N3 Mn1 N5 112.58(7) .
N1 Mn1 N5 101.09(7) .
N2 Mn1 N5 101.42(7) .
C4 N1 C1 107.02(17) .
C4 N1 Mn1 125.63(14) .
C1 N1 Mn1 123.10(14) .
C6 N2 C9 106.77(18) .
C6 N2 Mn1 127.82(14) .
C9 N2 Mn1 125.24(16) .
C14 N3 C11 107.16(18) .
C14 N3 Mn1 125.81(14) .
C11 N3 Mn1 124.50(15) .
C16 N4 C19 106.98(18) .
C16 N4 Mn1 127.29(14) .
C19 N4 Mn1 125.71(15) .
N1 C1 C20 125.42(19) .
N1 C1 C2 109.32(18) .
C20 C1 C2 125.19(19) .
C3 C2 C1 106.92(19) .
C2 C3 C4 107.1(2) .
N1 C4 C5 126.2(2) .
N1 C4 C3 109.58(18) .
C5 C4 C3 124.2(2) .
C6 C5 C4 125.3(2) .
C6 C5 C21 117.93(18) .
C4 C5 C21 116.63(19) .
N2 C6 C5 125.27(19) .
N2 C6 C7 109.71(19) .
C5 C6 C7 125.0(2) .
C8 C7 C6 106.8(2) .
C7 C8 C9 107.2(2) .
N2 C9 C10 125.9(2) .
N2 C9 C8 109.5(2) .
C10 C9 C8 124.2(2) .
C11 C10 C9 125.6(2) .
C11 C10 C27A 106.7(6) .
C9 C10 C27A 127.0(6) .
C11 C10 C27 120.2(2) .
C9 C10 C27 113.9(2) .
C27A C10 C27 19.3(5) .
N3 C11 C10 125.6(2) .
N3 C11 C12 109.0(2) .
C10 C11 C12 125.4(2) .
C13 C12 C11 107.4(2) .
C12 C13 C14 106.8(2) .
N3 C14 C15 126.1(2) .
N3 C14 C13 109.6(2) .
C15 C14 C13 124.3(2) .
C14 C15 C16 125.4(2) .
C14 C15 C33 118.5(2) .
C16 C15 C33 116.1(2) .
N4 C16 C15 125.7(2) .
N4 C16 C17 109.69(19) .
C15 C16 C17 124.6(2) .
C18 C17 C16 106.8(2) .
C17 C18 C19 107.12(19) .
N4 C19 C20 125.51(19) .
N4 C19 C18 109.43(19) .
C20 C19 C18 124.87(19) .
C19 C20 C1 125.44(19) .
C19 C20 C39 116.67(19) .
C1 C20 C39 117.81(19) .
C22 C21 C26 118.2(2) .
C22 C21 C5 118.81(19) .
C26 C21 C5 122.98(19) .
C23 C22 C21 121.4(2) .
C24 C23 C22 119.9(2) .
C25 C24 C23 119.4(2) .
C24 C25 C26 120.9(2) .
C25 C26 C21 120.2(2) .
C28 C27 C32 120.0 .
C28 C27 C10 120.96(14) .
C32 C27 C10 119.03(14) .
C27 C28 C29 120.0 .
C28 C29 C30 120.0 .
C31 C30 C29 120.0 .
C32 C31 C30 120.0 .
C31 C32 C27 120.0 .
C28A C27A C32A 120.0 .
C28A C27A C10 115.9(8) .
C32A C27A C10 122.9(8) .
C29A C28A C27A 120.0 .
C28A C29A C30A 120.0 .
C29A C30A C31A 120.0 .
C30A C31A C32A 120.0 .
C31A C32A C27A 120.0 .
C38 C33 C34 118.8(2) .
C38 C33 C15 119.9(2) .
C34 C33 C15 121.3(2) .
C35 C34 C33 120.6(2) .
C36 C35 C34 120.2(2) .
C35 C36 C37 119.6(2) .
C38 C37 C36 120.2(2) .
C37 C38 C33 120.6(2) .
C40 C39 C44 118.7(2) .
C40 C39 C20 120.78(19) .
C44 C39 C20 120.5(2) .
C41 C40 C39 121.1(2) .
C42 C41 C40 119.7(2) .
C43 C42 C41 119.9(2) .
C42 C43 C44 120.8(2) .
C43 C44 C39 119.9(2) .
C47 N5 C45 108.7(2) .
C47 N5 C46 108.5(2) .
C45 N5 C46 108.11(18) .
C47 N5 Mn1 103.64(15) .
C45 N5 Mn1 113.98(15) .
C46 N5 Mn1 113.57(14) .
N5 C45 C46 111.7(2) 2_665
N5 C46 C45 112.3(2) 2_665
C55 S1 C56 100.40(13) .
C50 N6 C48 112.7(3) .
C50 N6 C49 108.9(2) .
C48 N6 C49 110.7(2) .
C53 N7 C51 110.5(2) .
C53 N7 C52 111.3(2) .
C51 N7 C52 108.70(19) .
C53 N7 C54 109.6(2) .
C51 N7 C54 111.1(2) .
C52 N7 C54 105.59(19) .
N6 C49 C51 110.9(2) .
N6 C50 C52 110.2(2) .
C49 C51 N7 112.5(2) .
C50 C52 N7 113.1(2) .
C55 C54 N7 114.7(2) .
C54 C55 S1 111.17(19) .
C57 C56 S1 110.9(2) .
C306 C301 C302 109.57(16) .
C306 C301 C305 108.61(15) .
C302 C301 C305 101.61(16) .
C306 C301 C301 112.1(2) 2_576
C302 C301 C301 113.2(2) 2_576
C305 C301 C301 111.2(2) 2_576
C311 C302 C303 119.77(10) .
C311 C302 C301 124.32(13) .
C303 C302 C301 109.39(15) .
C316 C303 C304 120.05(10) .
C316 C303 C302 120.50(10) .
C304 C303 C302 108.54(16) .
C321 C304 C303 120.20(10) .
C321 C304 C305 120.40(10) .
C303 C304 C305 108.40(16) .
C326 C305 C304 119.84(10) .
C326 C305 C301 124.53(13) .
C304 C305 C301 108.99(15) .
C310 C306 C307 105.31(17) .
C310 C306 C301 122.97(13) .
C307 C306 C301 124.03(13) .
C330 C307 C306 120.47(12) .
C330 C307 C308 120.01(10) .
C306 C307 C308 110.20(16) .
C349 C308 C309 120.23(10) .
C349 C308 C307 120.31(10) .
C309 C308 C307 107.08(16) .
C353 C309 C308 120.11(10) .
C353 C309 C310 120.24(10) .
C308 C309 C310 107.13(16) .
C312 C310 C306 120.74(12) .
C312 C310 C309 119.87(10) .
C306 C310 C309 110.19(16) .
C302 C311 C315 119.79(10) .
C302 C311 C312 119.75(12) .
C315 C311 C312 109.84(16) .
C310 C312 C313 119.82(10) .
C310 C312 C311 119.52(10) .
C313 C312 C311 106.10(16) .
C354 C313 C314 119.84(10) .
C354 C313 C312 120.21(10) .
C314 C313 C312 109.01(16) .
C358 C314 C315 119.91(10) .
C358 C314 C313 120.13(10) .
C315 C314 C313 108.24(16) .
C317 C315 C314 120.00(10) .
C317 C315 C311 120.30(10) .
C314 C315 C311 106.79(17) .
C303 C316 C317 119.64(10) .
C303 C316 C320 119.90(10) .
C317 C316 C320 108.55(16) .
C315 C317 C316 119.95(10) .
C315 C317 C318 120.17(10) .
C316 C317 C318 107.55(17) .
C359 C318 C317 119.83(10) .
C359 C318 C319 120.00(10) .
C317 C318 C319 108.24(17) .
C338 C319 C318 120.03(10) .
C338 C319 C320 119.95(10) .
C318 C319 C320 108.11(17) .
C322 C320 C319 119.92(10) .
C322 C320 C316 120.03(10) .
C319 C320 C316 107.54(16) .
C304 C321 C325 119.64(10) .
C304 C321 C322 119.88(10) .
C325 C321 C322 108.36(16) .
C320 C322 C323 120.12(10) .
C320 C322 C321 119.94(10) .
C323 C322 C321 108.12(16) .
C339 C323 C322 119.98(10) .
C339 C323 C324 120.03(10) .
C322 C323 C324 107.48(16) .
C343 C324 C323 119.93(10) .
C343 C324 C325 119.82(10) .
C323 C324 C325 108.66(16) .
C327 C325 C321 119.97(10) .
C327 C325 C324 120.00(10) .
C321 C325 C324 107.38(16) .
C305 C326 C327 119.75(10) .
C305 C326 C330 119.99(12) .
C327 C326 C330 109.28(17) .
C325 C327 C328 120.16(10) .
C325 C327 C326 120.35(10) .
C328 C327 C326 107.36(16) .
C344 C328 C327 119.93(10) .
C344 C328 C329 120.15(10) .
C327 C328 C329 108.06(16) .
C348 C329 C328 119.82(10) .
C348 C329 C330 120.23(10) .
C328 C329 C330 108.85(16) .
C307 C330 C329 119.59(10) .
C307 C330 C326 119.50(10) .
C329 C330 C326 106.44(17) .
C336 C331 C335 120.02(12) .
C336 C331 C332 119.97(10) .
C335 C331 C332 108.17(16) .
C341 C332 C331 120.01(10) .
C341 C332 C333 119.90(10) .
C331 C332 C333 107.77(16) .
C346 C333 C334 119.92(10) .
C346 C333 C332 120.01(10) .
C334 C333 C332 108.09(16) .
C351 C334 C333 120.14(10) .
C351 C334 C335 119.98(10) .
C333 C334 C335 107.99(17) .
C356 C335 C331 120.01(12) .
C356 C335 C334 120.04(10) .
C331 C335 C334 107.99(17) .
C331 C336 C340 120.01(10) .
C331 C336 C337 119.97(10) .
C340 C336 C337 107.50(17) .
C360 C337 C336 120.03(10) .
C360 C337 C338 119.99(10) .
C336 C337 C338 108.87(17) .
C319 C338 C339 120.14(10) .
C319 C338 C337 119.97(10) .
C339 C338 C337 107.09(17) .
C323 C339 C338 119.89(10) .
C323 C339 C340 119.96(10) .
C338 C339 C340 108.54(16) .
C342 C340 C336 120.04(10) .
C342 C340 C339 120.00(10) .
C336 C340 C339 108.00(16) .
C332 C341 C345 120.04(10) .
C332 C341 C342 120.00(10) .
C345 C341 C342 108.69(16) .
C340 C342 C343 120.02(10) .
C340 C342 C341 119.97(10) .
C343 C342 C341 107.67(16) .
C324 C343 C342 120.06(10) .
C324 C343 C344 120.08(10) .
C342 C343 C344 107.80(16) .
C328 C344 C343 120.00(10) .
C328 C344 C345 119.98(10) .
C343 C344 C345 108.71(16) .
C347 C345 C344 119.84(10) .
C347 C345 C341 120.03(10) .
C344 C345 C341 107.12(17) .
C333 C346 C347 120.05(10) .
C333 C346 C350 119.94(10) .
C347 C346 C350 108.01(16) .
C345 C347 C348 120.11(10) .
C345 C347 C346 119.96(10) .
C348 C347 C346 108.57(16) .
C329 C348 C347 120.07(10) .
C329 C348 C349 119.99(10) .
C347 C348 C349 107.21(16) .
C308 C349 C348 119.75(10) .
C308 C349 C350 119.78(10) .
C348 C349 C350 108.77(16) .
C352 C350 C346 120.12(10) .
C352 C350 C349 119.97(10) .
C346 C350 C349 107.44(16) .
C334 C351 C355 120.01(10) .
C334 C351 C352 119.93(10) .
C355 C351 C352 107.85(16) .
C350 C352 C351 119.95(10) .
C350 C352 C353 120.16(10) .
C351 C352 C353 107.74(17) .
C309 C353 C354 119.90(10) .
C309 C353 C352 119.75(10) .
C354 C353 C352 108.57(17) .
C313 C354 C353 119.83(10) .
C313 C354 C355 119.98(10) .
C353 C354 C355 107.25(17) .
C357 C355 C351 120.02(10) .
C357 C355 C354 120.10(10) .
C351 C355 C354 108.59(16) .
C335 C356 C360 120.00(12) .
C335 C356 C357 119.94(10) .
C360 C356 C357 108.56(17) .
C355 C357 C358 119.94(10) .
C355 C357 C356 120.01(10) .
C358 C357 C356 107.68(17) .
C314 C358 C357 119.98(10) .
C314 C358 C359 120.11(10) .
C357 C358 C359 107.98(17) .
C318 C359 C358 119.99(10) .
C318 C359 C360 119.94(10) .
C358 C359 C360 108.43(17) .
C337 C360 C359 120.05(10) .
C337 C360 C356 119.96(10) .
C359 C360 C356 107.35(17) .
C405 C401 C406 119.4(13) .
C405 C401 C402 101.3(11) .
C406 C401 C402 115.0(12) .
C405 C401 C406 121.3(13) 2_576
C406 C401 C406 85.8(13) 2_576
C402 C401 C406 114.8(12) 2_576
C411 C402 C403 119.98(12) .
C411 C402 C401 122.8(8) .
C403 C402 C401 109.4(10) .
C416 C403 C404 119.98(11) .
C416 C403 C402 120.00(12) .
C404 C403 C402 107.6(9) .
C421 C404 C405 120.01(12) .
C421 C404 C403 120.01(11) .
C405 C404 C403 109.3(8) .
C426 C405 C404 120.00(12) .
C426 C405 C401 120.7(8) .
C404 C405 C401 110.7(10) .
C407 C406 C401 114.4(13) .
C407 C406 C410 99.7(12) .
C401 C406 C410 117.1(12) .
C407 C406 C401 119.6(13) 2_576
C401 C406 C401 94.2(13) 2_576
C410 C406 C401 113.1(13) 2_576
C430 C407 C408 119.97(12) .
C430 C407 C406 123.7(8) .
C408 C407 C406 110.9(10) .
C449 C408 C407 119.97(12) .
C449 C408 C409 119.89(11) .
C407 C408 C409 109.6(8) .
C453 C409 C408 119.89(12) .
C453 C409 C410 119.87(13) .
C408 C409 C410 103.6(8) .
C412 C410 C409 119.79(13) .
C412 C410 C406 122.7(8) .
C409 C410 C406 113.2(9) .
C402 C411 C412 120.1(2) .
C402 C411 C415 119.98(11) .
C412 C411 C415 111.2(8) .
C410 C412 C411 120.1(2) .
C410 C412 C413 119.77(14) .
C411 C412 C413 102.2(8) .
C454 C413 C414 119.83(12) .
C454 C413 C412 119.77(13) .
C414 C413 C412 113.9(8) .
C458 C414 C415 120.02(12) .
C458 C414 C413 119.88(12) .
C415 C414 C413 103.8(9) .
C417 C415 C414 119.98(11) .
C417 C415 C411 119.96(12) .
C414 C415 C411 108.4(9) .
C403 C416 C420 119.98(12) .
C403 C416 C417 119.97(12) .
C420 C416 C417 104.6(9) .
C415 C417 C418 119.94(11) .
C415 C417 C416 119.92(11) .
C418 C417 C416 110.9(9) .
C459 C418 C419 120.01(11) .
C459 C418 C417 120.02(11) .
C419 C418 C417 106.5(9) .
C438 C419 C418 119.98(11) .
C438 C419 C420 120.01(11) .
C418 C419 C420 107.3(8) .
C422 C420 C419 119.97(11) .
C422 C420 C416 119.96(11) .
C419 C420 C416 110.4(8) .
C404 C421 C425 119.96(11) .
C404 C421 C422 120.01(11) .
C425 C421 C422 107.6(9) .
C420 C422 C421 119.98(11) .
C420 C422 C423 119.98(11) .
C421 C422 C423 108.1(9) .
C439 C423 C424 119.99(11) .
C439 C423 C422 120.01(11) .
C424 C423 C422 108.1(10) .
C443 C424 C423 120.01(11) .
C443 C424 C425 120.01(11) .
C423 C424 C425 107.6(10) .
C427 C425 C421 120.00(11) .
C427 C425 C424 119.99(11) .
C421 C425 C424 108.5(9) .
C405 C426 C430 120.0(2) .
C405 C426 C427 119.95(11) .
C430 C426 C427 107.4(9) .
C425 C427 C428 119.97(11) .
C425 C427 C426 120.01(12) .
C428 C427 C426 110.1(9) .
C444 C428 C427 120.00(12) .
C444 C428 C429 119.98(12) .
C427 C428 C429 105.0(9) .
C448 C429 C428 119.95(11) .
C448 C429 C430 119.96(12) .
C428 C429 C430 110.6(8) .
C407 C430 C426 120.1(2) .
C407 C430 C429 119.99(12) .
C426 C430 C429 106.6(8) .
C436 C431 C432 119.99(11) .
C436 C431 C435 119.97(16) .
C432 C431 C435 107.5(10) .
C441 C432 C433 120.01(11) .
C441 C432 C431 120.00(11) .
C433 C432 C431 107.9(10) .
C446 C433 C432 119.99(11) .
C446 C433 C434 119.97(11) .
C432 C433 C434 108.7(9) .
C451 C434 C433 120.02(11) .
C451 C434 C435 120.01(12) .
C433 C434 C435 107.0(9) .
C456 C435 C434 119.98(11) .
C456 C435 C431 120.02(16) .
C434 C435 C431 108.9(9) .
C431 C436 C437 120.02(12) .
C431 C436 C440 120.02(11) .
C437 C436 C440 107.6(9) .
C460 C437 C436 119.99(14) .
C460 C437 C438 119.99(11) .
C436 C437 C438 109.1(9) .
C419 C438 C439 119.99(11) .
C419 C438 C437 120.00(11) .
C439 C438 C437 106.6(9) .
C423 C439 C438 119.99(11) .
C423 C439 C440 120.00(11) .
C438 C439 C440 109.1(9) .
C442 C440 C436 119.99(11) .
C442 C440 C439 120.00(11) .
C436 C440 C439 107.6(9) .
C432 C441 C442 120.00(11) .
C432 C441 C445 119.99(11) .
C442 C441 C445 107.8(9) .
C440 C442 C443 119.99(11) .
C440 C442 C441 120.01(11) .
C443 C442 C441 108.0(9) .
C424 C443 C442 120.00(11) .
C424 C443 C444 119.98(11) .
C442 C443 C444 108.2(9) .
C428 C444 C445 119.99(11) .
C428 C444 C443 119.98(11) .
C445 C444 C443 107.7(10) .
C447 C445 C444 120.00(11) .
C447 C445 C441 119.99(11) .
C444 C445 C441 108.3(9) .
C433 C446 C447 119.94(12) .
C433 C446 C450 119.96(12) .
C447 C446 C450 105.4(10) .
C445 C447 C446 119.98(11) .
C445 C447 C448 119.99(11) .
C446 C447 C448 109.8(9) .
C429 C448 C449 119.99(11) .
C429 C448 C447 119.97(12) .
C449 C448 C447 107.7(9) .
C408 C449 C448 120.03(11) .
C408 C449 C450 120.03(12) .
C448 C449 C450 106.7(9) .
C452 C450 C449 119.98(11) .
C452 C450 C446 119.96(11) .
C449 C450 C446 110.4(9) .
C434 C451 C455 119.98(11) .
C434 C451 C452 120.00(11) .
C455 C451 C452 108.7(9) .
C450 C452 C451 119.94(12) .
C450 C452 C453 119.93(12) .
C451 C452 C453 106.9(9) .
C409 C453 C454 119.99(11) .
C409 C453 C452 119.98(11) .
C454 C453 C452 109.1(10) .
C413 C454 C455 119.89(12) .
C413 C454 C453 119.94(13) .
C455 C454 C453 107.3(10) .
C457 C455 C454 120.02(11) .
C457 C455 C451 120.00(11) .
C454 C455 C451 108.0(10) .
C435 C456 C460 119.98(15) .
C435 C456 C457 119.99(11) .
C460 C456 C457 109.1(10) .
C455 C457 C458 120.02(11) .
C455 C457 C456 119.99(12) .
C458 C457 C456 106.9(9) .
C414 C458 C459 119.92(11) .
C414 C458 C457 119.92(11) .
C459 C458 C457 108.7(9) .
C418 C459 C460 120.01(11) .
C418 C459 C458 119.99(11) .
C460 C459 C458 108.0(9) .
C437 C460 C459 119.98(11) .
C437 C460 C456 119.99(12) .
C459 C460 C456 107.4(9) .
C511 C502 C503 119.8(2) .
C516 C503 C504 120.1(2) .
C516 C503 C502 120.4(2) .
C504 C503 C502 108.6(2) .
C521 C504 C503 120.2(2) .
C521 C504 C505 120.3(2) .
C503 C504 C505 108.5(2) .
C526 C505 C504 120.0(2) .
C510 C506 C507 105.3(2) .
C530 C507 C506 120.4(2) .
C530 C507 C508 119.9(2) .
C506 C507 C508 110.2(2) .
C549 C508 C509 120.2(2) .
C549 C508 C507 120.4(2) .
C509 C508 C507 107.1(2) .
C553 C509 C508 120.1(2) .
C553 C509 C510 120.3(2) .
C508 C509 C510 107.1(2) .
C512 C510 C506 120.8(2) .
C512 C510 C509 119.7(2) .
C506 C510 C509 110.2(2) .
C502 C511 C515 119.9(2) .
C502 C511 C512 119.9(2) .
C515 C511 C512 109.9(2) .
C510 C512 C513 119.9(2) .
C510 C512 C511 119.4(2) .
C513 C512 C511 106.1(2) .
C554 C513 C514 119.8(2) .
C554 C513 C512 120.2(2) .
C514 C513 C512 109.0(2) .
C558 C514 C515 119.9(2) .
C558 C514 C513 120.2(2) .
C515 C514 C513 108.2(2) .
C517 C515 C514 120.1(2) .
C517 C515 C511 120.2(2) .
C514 C515 C511 106.8(2) .
C503 C516 C517 119.7(2) .
C503 C516 C520 119.8(2) .
C517 C516 C520 108.5(2) .
C515 C517 C516 120.0(2) .
C515 C517 C518 120.0(2) .
C516 C517 C518 107.6(2) .
C559 C518 C517 119.8(2) .
C559 C518 C519 120.0(2) .
C517 C518 C519 108.2(2) .
C538 C519 C518 120.0(2) .
C538 C519 C520 120.0(2) .
C518 C519 C520 108.1(2) .
C522 C520 C519 119.9(2) .
C522 C520 C516 120.1(2) .
C519 C520 C516 107.5(2) .
C504 C521 C525 119.6(2) .
C504 C521 C522 119.7(2) .
C525 C521 C522 108.4(2) .
C520 C522 C523 120.1(2) .
C520 C522 C521 120.1(2) .
C523 C522 C521 108.2(2) .
C539 C523 C522 120.0(2) .
C539 C523 C524 120.1(2) .
C522 C523 C524 107.5(2) .
C543 C524 C523 119.9(2) .
C543 C524 C525 119.8(2) .
C523 C524 C525 108.7(2) .
C527 C525 C521 120.1(2) .
C527 C525 C524 120.0(2) .
C521 C525 C524 107.4(2) .
C505 C526 C527 119.6(2) .
C505 C526 C530 120.2(2) .
C527 C526 C530 109.2(2) .
C525 C527 C528 120.2(2) .
C525 C527 C526 120.4(2) .
C528 C527 C526 107.4(2) .
C544 C528 C527 119.8(2) .
C544 C528 C529 120.2(2) .
C527 C528 C529 108.1(2) .
C548 C529 C528 119.8(2) .
C548 C529 C530 120.3(2) .
C528 C529 C530 108.8(2) .
C507 C530 C529 119.6(2) .
C507 C530 C526 119.4(2) .
C529 C530 C526 106.5(2) .
C536 C531 C535 120.1(2) .
C536 C531 C532 120.0(2) .
C535 C531 C532 108.2(2) .
C541 C532 C531 120.0(2) .
C541 C532 C533 119.9(2) .
C531 C532 C533 107.8(2) .
C546 C533 C534 119.9(2) .
C546 C533 C532 120.0(2) .
C534 C533 C532 108.1(2) .
C551 C534 C533 120.2(2) .
C551 C534 C535 120.0(2) .
C533 C534 C535 107.9(2) .
C556 C535 C531 120.0(2) .
C556 C535 C534 120.0(2) .
C531 C535 C534 108.0(2) .
C531 C536 C540 120.0(2) .
C531 C536 C537 119.9(2) .
C540 C536 C537 107.5(2) .
C560 C537 C536 120.0(2) .
C560 C537 C538 120.0(2) .
C536 C537 C538 108.9(2) .
C519 C538 C539 120.1(2) .
C519 C538 C537 120.0(2) .
C539 C538 C537 107.1(2) .
C523 C539 C538 119.9(2) .
C523 C539 C540 120.0(2) .
C538 C539 C540 108.5(2) .
C542 C540 C536 120.1(2) .
C542 C540 C539 119.9(2) .
C536 C540 C539 108.0(2) .
C532 C541 C545 120.0(2) .
C532 C541 C542 120.0(2) .
C545 C541 C542 108.7(2) .
C540 C542 C543 120.1(2) .
C540 C542 C541 119.9(2) .
C543 C542 C541 107.6(2) .
C524 C543 C544 120.1(2) .
C524 C543 C542 120.0(2) .
C544 C543 C542 107.8(2) .
C528 C544 C543 120.1(2) .
C528 C544 C545 120.0(2) .
C543 C544 C545 108.7(2) .
C547 C545 C544 119.9(2) .
C547 C545 C541 120.0(2) .
C544 C545 C541 107.1(2) .
C533 C546 C547 120.0(2) .
C533 C546 C550 119.9(2) .
C547 C546 C550 108.1(2) .
C545 C547 C548 120.1(2) .
C545 C547 C546 120.0(2) .
C548 C547 C546 108.5(2) .
C529 C548 C547 120.1(2) .
C529 C548 C549 119.9(2) .
C547 C548 C549 107.2(2) .
C508 C549 C548 119.8(2) .
C508 C549 C550 119.8(2) .
C548 C549 C550 108.8(2) .
C552 C550 C546 120.2(2) .
C552 C550 C549 120.0(2) .
C546 C550 C549 107.4(2) .
C534 C551 C555 120.0(2) .
C534 C551 C552 119.9(2) .
C555 C551 C552 107.9(2) .
C550 C552 C551 119.9(2) .
C550 C552 C553 120.1(2) .
C551 C552 C553 107.7(2) .
C509 C553 C554 120.0(2) .
C509 C553 C552 119.8(2) .
C554 C553 C552 108.5(2) .
C513 C554 C555 120.0(2) .
C513 C554 C553 119.7(2) .
C555 C554 C553 107.3(2) .
C557 C555 C551 120.0(2) .
C557 C555 C554 120.2(2) .
C551 C555 C554 108.6(2) .
C535 C556 C560 120.0(2) .
C535 C556 C557 119.9(2) .
C560 C556 C557 108.6(2) .
C555 C557 C558 119.9(2) .
C555 C557 C556 120.0(2) .
C558 C557 C556 107.6(2) .
C514 C558 C557 120.0(2) .
C514 C558 C559 120.0(2) .
C557 C558 C559 108.0(2) .
C518 C559 C558 120.1(2) .
C518 C559 C560 120.0(2) .
C558 C559 C560 108.4(2) .
C537 C560 C559 120.0(2) .
C537 C560 C556 120.0(2) .
C559 C560 C556 107.4(2) .
C2A C1A C6A 120.0 .
C2A C1A Cl1A 120.89(8) .
C6A C1A Cl1A 119.11(8) .
C1A C2A C3A 120.0 .
C1A C2A Cl2A 121.03(8) .
C3A C2A Cl2A 118.96(8) .
C2A C3A C4A 120.0 .
C3A C4A C5A 120.0 .
C4A C5A C6A 120.0 .
C5A C6A C1A 120.0 .
C2B C1B C6B 120.0 .
C2B C1B Cl1B 120.68(10) .
C6B C1B Cl1B 119.30(10) .
C3B C2B C1B 120.0 .
C3B C2B Cl2B 119.17(9) .
C1B C2B Cl2B 120.82(9) .
C2B C3B C4B 120.0 .
C3B C4B C5B 120.0 .
C6B C5B C4B 120.0 .
C5B C6B C1B 120.0 .
C2C C1C C6C 120.0 .
C2C C1C Cl1C 120.85(15) .
C6C C1C Cl1C 119.14(15) .
C1C C2C C3C 120.0 .
C1C C2C Cl2C 120.76(19) .
C3C C2C Cl2C 118.91(18) .
C4C C3C C2C 120.0 .
C5C C4C C3C 120.0 .
C4C C5C C6C 120.0 .
C5C C6C C1C 120.0 .
C2F C1F C6F 120.0 .
C2F C1F Cl1F 121.02(15) .
C6F C1F Cl1F 118.98(15) .
C3F C2F C1F 120.0 .
C3F C2F Cl2F 118.91(15) .
C1F C2F Cl2F 121.08(15) .
C4F C3F C2F 120.0 .
C3F C4F C5F 120.0 .
C6F C5F C4F 120.0 .
C5F C6F C1F 120.0 .
C2D C1D C6D 120.0 .
C2D C1D Cl1D 120.98(13) .
C6D C1D Cl1D 119.01(13) .
C1D C2D C3D 120.0 .
C1D C2D Cl2D 121.09(13) .
C3D C2D Cl2D 118.91(13) .
C4D C3D C2D 120.0 .
C5D C4D C3D 120.0 .
C4D C5D C6D 120.0 .
C5D C6D C1D 120.0 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 N4 2.1374(19) .
Mn1 N3 2.1398(19) .
Mn1 N1 2.1426(18) .
Mn1 N2 2.1442(19) .
Mn1 N5 2.3146(19) .
N1 C4 1.367(3) .
N1 C1 1.377(3) .
N2 C6 1.371(3) .
N2 C9 1.377(3) .
N3 C14 1.369(3) .
N3 C11 1.384(3) .
N4 C16 1.368(3) .
N4 C19 1.374(3) .
C1 C20 1.410(3) .
C1 C2 1.447(3) .
C2 C3 1.360(3) .
C3 C4 1.447(3) .
C4 C5 1.418(3) .
C5 C6 1.412(3) .
C5 C21 1.495(3) .
C6 C7 1.453(3) .
C7 C8 1.356(3) .
C8 C9 1.449(3) .
C9 C10 1.408(3) .
C10 C11 1.408(3) .
C10 C27A 1.493(8) .
C10 C27 1.525(2) .
C11 C12 1.445(3) .
C12 C13 1.364(4) .
C13 C14 1.448(3) .
C14 C15 1.414(3) .
C15 C16 1.416(3) .
C15 C33 1.491(3) .
C16 C17 1.449(3) .
C17 C18 1.361(3) .
C18 C19 1.446(3) .
C19 C20 1.408(3) .
C20 C39 1.493(3) .
C21 C22 1.393(3) .
C21 C26 1.395(3) .
C22 C23 1.390(3) .
C23 C24 1.386(3) .
C24 C25 1.380(4) .
C25 C26 1.395(3) .
C27 C28 1.3900 .
C27 C32 1.3900 .
C28 C29 1.3900 .
C29 C30 1.3900 .
C30 C31 1.3900 .
C31 C32 1.3900 .
C27A C28A 1.3900 .
C27A C32A 1.3900 .
C28A C29A 1.3900 .
C29A C30A 1.3900 .
C30A C31A 1.3900 .
C31A C32A 1.3900 .
C33 C38 1.393(3) .
C33 C34 1.398(3) .
C34 C35 1.391(4) .
C35 C36 1.386(4) .
C36 C37 1.395(4) .
C37 C38 1.389(4) .
C39 C40 1.394(3) .
C39 C44 1.395(3) .
C40 C41 1.391(3) .
C41 C42 1.383(4) .
C42 C43 1.381(4) .
C43 C44 1.393(4) .
N5 C47 1.476(3) .
N5 C45 1.481(3) .
N5 C46 1.481(3) .
C45 C46 1.512(4) 2_665
C46 C45 1.512(4) 2_665
S1 C55 1.809(3) .
S1 C56 1.816(3) .
N6 C50 1.455(4) .
N6 C48 1.457(4) .
N6 C49 1.457(3) .
N7 C53 1.503(3) .
N7 C51 1.516(3) .
N7 C52 1.516(3) .
N7 C54 1.525(4) .
C49 C51 1.511(4) .
C50 C52 1.505(4) .
C54 C55 1.516(4) .
C56 C57 1.516(5) .
C301 C306 1.501(3) .
C301 C302 1.516(2) .
C301 C305 1.533(3) .
C301 C301 1.587(4) 2_576
C302 C311 1.3917(16) .
C302 C303 1.4491(14) .
C303 C316 1.3917(15) .
C303 C304 1.4450(14) .
C304 C321 1.3923(15) .
C304 C305 1.4491(14) .
C305 C326 1.3917(16) .
C306 C310 1.4448(16) .
C306 C307 1.4463(16) .
C307 C330 1.3932(15) .
C307 C308 1.4488(14) .
C308 C349 1.3916(15) .
C308 C309 1.4461(14) .
C309 C353 1.3919(15) .
C309 C310 1.4492(14) .
C310 C312 1.3924(15) .
C311 C315 1.4514(15) .
C311 C312 1.4549(14) .
C312 C313 1.4520(14) .
C313 C354 1.3913(15) .
C313 C314 1.4518(14) .
C314 C358 1.3914(15) .
C314 C315 1.4492(15) .
C315 C317 1.3904(15) .
C316 C317 1.4504(14) .
C316 C320 1.4525(14) .
C317 C318 1.4510(14) .
C318 C359 1.3914(15) .
C318 C319 1.4515(14) .
C319 C338 1.3906(15) .
C319 C320 1.4516(14) .
C320 C322 1.3908(15) .
C321 C325 1.4495(14) .
C321 C322 1.4515(14) .
C322 C323 1.4508(14) .
C323 C339 1.3913(15) .
C323 C324 1.4520(14) .
C324 C343 1.3910(15) .
C324 C325 1.4523(14) .
C325 C327 1.3901(15) .
C326 C327 1.4494(14) .
C326 C330 1.4548(14) .
C327 C328 1.4472(14) .
C328 C344 1.3918(15) .
C328 C329 1.4502(14) .
C329 C348 1.3912(15) .
C329 C330 1.4534(14) .
C331 C336 1.3921(15) .
C331 C335 1.4495(16) .
C331 C332 1.4514(14) .
C332 C341 1.3905(15) .
C332 C333 1.4531(14) .
C333 C346 1.3911(15) .
C333 C334 1.4501(14) .
C334 C351 1.3913(15) .
C334 C335 1.4508(14) .
C335 C356 1.3909(16) .
C336 C340 1.4500(14) .
C336 C337 1.4506(15) .
C337 C360 1.3907(15) .
C337 C338 1.4515(14) .
C338 C339 1.4512(14) .
C339 C340 1.4513(14) .
C340 C342 1.3911(15) .
C341 C345 1.4510(14) .
C341 C342 1.4522(14) .
C342 C343 1.4500(14) .
C343 C344 1.4504(14) .
C344 C345 1.4505(14) .
C345 C347 1.3917(15) .
C346 C347 1.4499(14) .
C346 C350 1.4513(14) .
C347 C348 1.4497(14) .
C348 C349 1.4510(14) .
C349 C350 1.4525(14) .
C350 C352 1.3901(15) .
C351 C355 1.4500(14) .
C351 C352 1.4507(14) .
C352 C353 1.4521(14) .
C353 C354 1.4517(15) .
C354 C355 1.4517(14) .
C355 C357 1.3906(15) .
C356 C360 1.4517(15) .
C356 C357 1.4519(15) .
C357 C358 1.4500(14) .
C358 C359 1.4507(14) .
C359 C360 1.4513(14) .
C401 C405 1.50(2) .
C401 C406 1.50(3) .
C401 C402 1.566(18) .
C401 C406 1.63(2) 2_576
C402 C411 1.3906(18) .
C402 C403 1.4503(17) .
C403 C416 1.3908(16) .
C403 C404 1.4500(16) .
C404 C421 1.3908(16) .
C404 C405 1.4499(17) .
C405 C426 1.3910(18) .
C406 C407 1.473(17) .
C406 C410 1.511(18) .
C406 C401 1.63(2) 2_576
C407 C430 1.3904(18) .
C407 C408 1.4510(16) .
C408 C449 1.3908(16) .
C408 C409 1.4515(16) .
C409 C453 1.3909(17) .
C409 C410 1.4519(17) .
C410 C412 1.3915(19) .
C411 C412 1.449(2) .
C411 C415 1.4506(17) .
C412 C413 1.4517(17) .
C413 C454 1.3919(17) .
C413 C414 1.4511(16) .
C414 C458 1.3913(17) .
C414 C415 1.4498(16) .
C415 C417 1.3913(17) .
C416 C420 1.4505(16) .
C416 C417 1.4507(16) .
C417 C418 1.4503(16) .
C418 C459 1.3906(16) .
C418 C419 1.4503(16) .
C419 C438 1.3907(16) .
C419 C420 1.4503(16) .
C420 C422 1.3911(16) .
C421 C425 1.4503(16) .
C421 C422 1.4503(16) .
C422 C423 1.4503(16) .
C423 C439 1.3907(16) .
C423 C424 1.4502(16) .
C424 C443 1.3908(16) .
C424 C425 1.4503(16) .
C425 C427 1.3907(16) .
C426 C430 1.450(2) .
C426 C427 1.4505(17) .
C427 C428 1.4500(16) .
C428 C444 1.3908(16) .
C428 C429 1.4503(16) .
C429 C448 1.3910(16) .
C429 C430 1.4507(17) .
C431 C436 1.3906(16) .
C431 C432 1.4506(16) .
C431 C435 1.451(2) .
C432 C441 1.3907(16) .
C432 C433 1.4502(16) .
C433 C446 1.3911(16) .
C433 C434 1.4502(16) .
C434 C451 1.3906(16) .
C434 C435 1.4505(16) .
C435 C456 1.3907(18) .
C436 C437 1.4501(17) .
C436 C440 1.4503(16) .
C437 C460 1.3909(17) .
C437 C438 1.4505(16) .
C438 C439 1.4503(16) .
C439 C440 1.4504(16) .
C440 C442 1.3908(16) .
C441 C442 1.4504(16) .
C441 C445 1.4505(16) .
C442 C443 1.4503(16) .
C443 C444 1.4504(16) .
C444 C445 1.4504(16) .
C445 C447 1.3907(16) .
C446 C447 1.4504(16) .
C446 C450 1.4505(16) .
C447 C448 1.4506(16) .
C448 C449 1.4499(16) .
C449 C450 1.4501(16) .
C450 C452 1.3911(17) .
C451 C455 1.4505(16) .
C451 C452 1.4506(16) .
C452 C453 1.4509(16) .
C453 C454 1.4504(16) .
C454 C455 1.4504(16) .
C455 C457 1.3904(16) .
C456 C460 1.4504(17) .
C456 C457 1.4507(17) .
C457 C458 1.4506(16) .
C458 C459 1.4506(16) .
C459 C460 1.4502(16) .
C502 C511 1.391(2) .
C502 C503 1.449(2) .
C503 C516 1.391(2) .
C503 C504 1.445(2) .
C504 C521 1.392(2) .
C504 C505 1.449(2) .
C505 C526 1.392(2) .
C506 C510 1.445(2) .
C506 C507 1.446(2) .
C507 C530 1.393(2) .
C507 C508 1.449(2) .
C508 C549 1.391(2) .
C508 C509 1.446(2) .
C509 C553 1.392(2) .
C509 C510 1.449(2) .
C510 C512 1.393(2) .
C511 C515 1.451(2) .
C511 C512 1.454(2) .
C512 C513 1.452(2) .
C513 C554 1.391(2) .
C513 C514 1.452(2) .
C514 C558 1.391(2) .
C514 C515 1.449(2) .
C515 C517 1.390(2) .
C516 C517 1.450(2) .
C516 C520 1.452(2) .
C517 C518 1.451(2) .
C518 C559 1.391(2) .
C518 C519 1.451(2) .
C519 C538 1.391(2) .
C519 C520 1.452(2) .
C520 C522 1.390(2) .
C521 C525 1.449(2) .
C521 C522 1.451(2) .
C522 C523 1.450(2) .
C523 C539 1.391(2) .
C523 C524 1.452(2) .
C524 C543 1.391(2) .
C524 C525 1.452(2) .
C525 C527 1.390(2) .
C526 C527 1.449(2) .
C526 C530 1.455(2) .
C527 C528 1.447(2) .
C528 C544 1.392(2) .
C528 C529 1.450(2) .
C529 C548 1.391(2) .
C529 C530 1.454(2) .
C531 C536 1.392(2) .
C531 C535 1.450(2) .
C531 C532 1.451(2) .
C532 C541 1.391(2) .
C532 C533 1.453(2) .
C533 C546 1.391(2) .
C533 C534 1.450(2) .
C534 C551 1.391(2) .
C534 C535 1.451(2) .
C535 C556 1.391(2) .
C536 C540 1.450(2) .
C536 C537 1.451(2) .
C537 C560 1.391(2) .
C537 C538 1.452(2) .
C538 C539 1.451(2) .
C539 C540 1.451(2) .
C540 C542 1.391(2) .
C541 C545 1.451(2) .
C541 C542 1.452(2) .
C542 C543 1.450(2) .
C543 C544 1.450(2) .
C544 C545 1.451(2) .
C545 C547 1.391(2) .
C546 C547 1.450(2) .
C546 C550 1.451(2) .
C547 C548 1.450(2) .
C548 C549 1.451(2) .
C549 C550 1.453(2) .
C550 C552 1.390(2) .
C551 C555 1.450(2) .
C551 C552 1.451(2) .
C552 C553 1.452(2) .
C553 C554 1.452(2) .
C554 C555 1.452(2) .
C555 C557 1.391(2) .
C556 C560 1.452(2) .
C556 C557 1.452(2) .
C557 C558 1.450(2) .
C558 C559 1.451(2) .
C559 C560 1.451(2) .
Cl1A C1A 1.7150(11) .
Cl2A C2A 1.7282(11) .
C1A C2A 1.3900 .
C1A C6A 1.3900 .
C2A C3A 1.3900 .
C3A C4A 1.3900 .
C4A C5A 1.3900 .
C5A C6A 1.3900 .
Cl1B C1B 1.7146(13) .
Cl2B C2B 1.7283(13) .
C1B C2B 1.3900 .
C1B C6B 1.3900 .
C2B C3B 1.3900 .
C3B C4B 1.3900 .
C4B C5B 1.3900 .
C5B C6B 1.3900 .
Cl1C C1C 1.7150(17) .
Cl2C C2C 1.7291(19) .
C1C C2C 1.3900 .
C1C C6C 1.3900 .
C2C C3C 1.3900 .
C3C C4C 1.3900 .
C4C C5C 1.3900 .
C5C C6C 1.3900 .
Cl1F C1F 1.7152(17) .
Cl2F C2F 1.7281(17) .
C1F C2F 1.3900 .
C1F C6F 1.3900 .
C2F C3F 1.3900 .
C3F C4F 1.3900 .
C4F C5F 1.3900 .
C5F C6F 1.3900 .
Cl1D C1D 1.7153(16) .
Cl2D C2D 1.7276(16) .
C1D C2D 1.3900 .
C1D C6D 1.3900 .
C2D C3D 1.3900 .
C3D C4D 1.3900 .
C4D C5D 1.3900 .
C5D C6D 1.3900 .
