#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:45:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179392 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/89/4328983.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_4328983
loop_
_publ_author_name
'Yuki Sawada'
'Wataru Kosaka'
'Yoshihito Hayashi'
'Hitoshi Miyasaka'
_publ_section_title
;
 Coulombic Aggregations of MnIIIsalen-Type Complexes and Keggin-Type
 Polyoxometalates: Isolation of Mn2 Single-Molecule Magnets
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4824
_journal_page_last               4832
_journal_paper_doi               10.1021/ic300215q
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C56 H76 Mn2 N4 O52 S W12'
_chemical_formula_sum            'C56 H76 Mn2 N4 O52 S W12'
_chemical_formula_weight         3985.35
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.609(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   11.2210(13)
_cell_length_b                   17.4027(17)
_cell_length_c                   21.967(3)
_cell_measurement_reflns_used    19669
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      3.35
_cell_volume                     4251.9(9)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            46700
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    16.588
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.113
_exptl_crystal_description       block
_exptl_crystal_F_000             3620.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         2.430
_refine_diff_density_min         -2.690
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     592
_refine_ls_number_reflns         9633
_refine_ls_number_restraints     24
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0253P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0727
_reflns_number_gt                8376
_reflns_number_total             9633
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic300215q_si_002.cif
_cod_data_source_block           Mn5-MeOsaltmen_SW12O40
_cod_original_cell_volume        4251.8(8)
_cod_database_code               4328983
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+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
W1 W -0.12674(2) -0.047031(14) 0.136934(10) 0.01952(6) Uani 1.0 4 d .
W2 W -0.07326(2) 0.150697(14) 0.101034(10) 0.01990(6) Uani 1.0 4 d .
W3 W 0.04947(2) 0.196852(15) -0.037083(12) 0.02813(7) Uani 1.0 4 d .
W4 W 0.30210(2) 0.073254(14) 0.010298(12) 0.02313(7) Uani 1.0 4 d .
W5 W 0.25202(2) -0.124850(15) 0.045684(12) 0.02395(7) Uani 1.0 4 d .
W6 W 0.17708(2) 0.024777(14) 0.147724(10) 0.01630(6) Uani 1.0 4 d .
Mn1 Mn 0.06908(8) 0.04252(5) 0.44985(4) 0.01577(18) Uani 1.0 4 d .
S1 S 0.0000 0.0000 0.0000 0.0148(4) Uani 1.0 2 d .
O1 O -0.0780(6) -0.1439(4) 0.1098(3) 0.066(2) Uani 1.0 4 d .
O2 O -0.1819(4) -0.0693(3) 0.2013(3) 0.0425(14) Uani 1.0 4 d .
O3 O -0.2606(6) -0.0545(3) 0.0750(3) 0.068(3) Uani 1.0 4 d .
O4 O -0.1426(4) 0.0614(3) 0.1315(2) 0.0271(10) Uani 1.0 4 d .
O5 O -0.2067(5) 0.1498(5) 0.0368(3) 0.071(3) Uani 1.0 4 d .
O6 O -0.1049(4) 0.2201(3) 0.1485(3) 0.0422(14) Uani 1.0 4 d .
O7 O 0.0124(5) 0.2029(5) 0.0447(3) 0.073(3) Uani 1.0 4 d .
O8 O 0.0718(4) 0.2887(3) -0.05426(18) 0.0244(10) Uani 1.0 4 d .
O9 O 0.2050(6) 0.1620(3) -0.0027(3) 0.063(2) Uani 1.0 4 d .
O10 O 0.4428(4) 0.1074(3) 0.01519(19) 0.0349(12) Uani 1.0 4 d .
O11 O 0.3220(5) -0.0339(3) 0.0197(3) 0.0502(16) Uani 1.0 4 d .
O12 O 0.3682(4) -0.1829(3) 0.06743(19) 0.0308(11) Uani 1.0 4 d .
O13 O 0.1162(5) -0.1834(4) 0.0614(2) 0.065(2) Uani 1.0 4 d .
O14 O 0.0378(4) -0.0288(3) 0.1658(2) 0.0284(10) Uani 1.0 4 d .
O15 O 0.0756(4) 0.1130(3) 0.1397(2) 0.0286(10) Uani 1.0 4 d .
O16 O 0.2701(6) 0.0733(3) 0.0928(3) 0.0514(16) Uani 1.0 4 d .
O17 O 0.2332(5) -0.0693(3) 0.1189(3) 0.0458(15) Uani 1.0 4 d .
O18 O 0.2568(6) 0.0355(3) 0.2170(3) 0.0550(17) Uani 1.0 4 d .
O19 O -0.0841(7) -0.0505(5) 0.0306(4) 0.0138(15) Uani 0.5000 4 d .
O20 O 0.0023(7) 0.0195(5) 0.0597(4) 0.0149(16) Uani 0.5000 4 d .
O21 O -0.0500(7) 0.0811(5) 0.0065(4) 0.0149(16) Uani 0.5000 4 d .
O22 O 0.1172(7) -0.0014(4) 0.0374(4) 0.0134(15) Uani 0.5000 4 d .
O23 O 0.1382(4) 0.2945(3) 0.69094(19) 0.0295(11) Uani 1.0 4 d .
O24 O 0.0865(4) 0.0424(3) 0.53677(17) 0.0185(9) Uani 1.0 4 d .
O25 O 0.2351(4) 0.1208(3) 0.4532(2) 0.0310(11) Uani 1.0 4 d .
O26 O 0.1726(4) -0.0410(3) 0.44660(17) 0.0197(9) Uani 1.0 4 d .
O27 O 0.1848(5) -0.2634(3) 0.2690(2) 0.0354(12) Uani 1.0 4 d .
O28 O 0.5901(5) -0.0055(3) 0.2907(3) 0.0475(14) Uani 1.0 4 d .
N1 N -0.0233(4) 0.1397(3) 0.4457(2) 0.0148(10) Uani 1.0 4 d .
N2 N 0.0248(4) 0.0454(3) 0.3607(2) 0.0161(10) Uani 1.0 4 d .
C1 C 0.1043(5) 0.1077(4) 0.5713(3) 0.0181(12) Uani 1.0 4 d .
C2 C 0.1712(5) 0.1050(4) 0.6290(3) 0.0188(12) Uani 1.0 4 d .
C3 C 0.1818(5) 0.1673(4) 0.6667(3) 0.0199(13) Uani 1.0 4 d .
C4 C 0.1265(5) 0.2363(4) 0.6477(3) 0.0195(13) Uani 1.0 4 d .
C5 C 0.0761(7) 0.3643(4) 0.6735(3) 0.0357(17) Uani 1.0 4 d .
C6 C 0.0646(6) 0.2425(4) 0.5902(3) 0.0196(12) Uani 1.0 4 d .
C7 C 0.0531(6) 0.1783(4) 0.5501(3) 0.0186(12) Uani 1.0 4 d .
C8 C -0.0155(5) 0.1883(4) 0.4903(3) 0.0155(12) Uani 1.0 4 d .
C9 C -0.1055(5) 0.1525(3) 0.3862(3) 0.0150(12) Uani 1.0 4 d .
C10 C -0.2193(5) 0.1081(4) 0.3921(3) 0.0207(13) Uani 1.0 4 d .
C11 C -0.1375(6) 0.2372(4) 0.3748(3) 0.0202(13) Uani 1.0 4 d .
C12 C -0.0350(5) 0.1188(3) 0.3348(3) 0.0154(12) Uani 1.0 4 d .
C13 C -0.1197(6) 0.1045(4) 0.2757(3) 0.0245(14) Uani 1.0 4 d .
C14 C 0.0675(6) 0.1729(4) 0.3218(3) 0.0251(14) Uani 1.0 4 d .
C15 C 0.0498(5) -0.0099(4) 0.3244(3) 0.0177(12) Uani 1.0 4 d .
C16 C 0.1138(5) -0.0785(4) 0.3416(3) 0.0171(12) Uani 1.0 4 d .
C17 C 0.1172(6) -0.1357(4) 0.2960(3) 0.0214(13) Uani 1.0 4 d .
C18 C 0.1777(6) -0.2037(4) 0.3098(3) 0.0228(13) Uani 1.0 4 d .
C19 C 0.1171(9) -0.2555(5) 0.2102(4) 0.054(3) Uani 1.0 4 d .
C20 C 0.2394(6) -0.2146(4) 0.3688(3) 0.0218(13) Uani 1.0 4 d .
C21 C 0.2392(5) -0.1601(4) 0.4131(3) 0.0194(13) Uani 1.0 4 d .
C22 C 0.1749(5) -0.0912(4) 0.4012(3) 0.0180(12) Uani 1.0 4 d .
C23 C 0.3382(6) 0.0966(4) 0.4580(3) 0.0281(15) Uani 1.0 4 d .
C24 C 0.3887(7) 0.0640(5) 0.4048(4) 0.046(2) Uani 1.0 4 d .
C25 C 0.4133(7) 0.0976(6) 0.5197(4) 0.050(3) Uani 1.0 4 d .
C26 C 0.4565(9) -0.1101(5) 0.3001(4) 0.057(3) Uani 1.0 4 d .
C27 C 0.5301(6) -0.0576(4) 0.2654(4) 0.0315(16) Uani 1.0 4 d .
C28 C 0.5239(7) -0.0728(5) 0.1983(4) 0.044(2) Uani 1.0 4 d .
H2 H 0.2106 0.0585 0.6425 0.0226 Uiso 1.0 4 calc R
H3 H 0.2273 0.1636 0.7063 0.0239 Uiso 1.0 4 calc R
H5A H -0.0102 0.3539 0.6640 0.0428 Uiso 1.0 4 calc R
H5B H 0.1061 0.3857 0.6371 0.0428 Uiso 1.0 4 calc R
H5C H 0.0897 0.4013 0.7073 0.0428 Uiso 1.0 4 calc R
H6 H 0.0289 0.2901 0.5769 0.0235 Uiso 1.0 4 calc R
H8 H -0.0590 0.2349 0.4831 0.0186 Uiso 1.0 4 calc R
H10A H -0.2556 0.1277 0.4272 0.0248 Uiso 1.0 4 calc R
H10B H -0.1999 0.0535 0.3984 0.0248 Uiso 1.0 4 calc R
H10C H -0.2760 0.1143 0.3545 0.0248 Uiso 1.0 4 calc R
H11A H -0.1749 0.2573 0.4094 0.0242 Uiso 1.0 4 calc R
H11B H -0.1938 0.2421 0.3369 0.0242 Uiso 1.0 4 calc R
H11C H -0.0643 0.2664 0.3709 0.0242 Uiso 1.0 4 calc R
H13A H -0.1829 0.0686 0.2839 0.0294 Uiso 1.0 4 calc R
H13B H -0.0743 0.0825 0.2447 0.0294 Uiso 1.0 4 calc R
H13C H -0.1562 0.1532 0.2606 0.0294 Uiso 1.0 4 calc R
H14A H 0.1134 0.1488 0.2920 0.0301 Uiso 1.0 4 calc R
H14B H 0.1207 0.1829 0.3600 0.0301 Uiso 1.0 4 calc R
H14C H 0.0334 0.2215 0.3050 0.0301 Uiso 1.0 4 calc R
H15 H 0.0223 -0.0036 0.2819 0.0212 Uiso 1.0 4 calc R
H17 H 0.0775 -0.1271 0.2556 0.0257 Uiso 1.0 4 calc R
H19 H 0.2823 -0.2611 0.3781 0.0262 Uiso 1.0 4 calc R
H20 H 0.2830 -0.1686 0.4526 0.0233 Uiso 1.0 4 calc R
H23A H 0.3858 0.1027 0.3723 0.0556 Uiso 1.0 4 calc R
H23B H 0.3414 0.0190 0.3894 0.0556 Uiso 1.0 4 calc R
H23C H 0.4723 0.0485 0.4175 0.0556 Uiso 1.0 4 calc R
H24A H 0.3751 0.0658 0.5484 0.0594 Uiso 1.0 4 calc R
H24B H 0.4206 0.1505 0.5350 0.0594 Uiso 1.0 4 calc R
H24C H 0.4935 0.0772 0.5159 0.0594 Uiso 1.0 4 calc R
H25A H 0.6047 -0.0840 0.1883 0.0529 Uiso 1.0 4 calc R
H25B H 0.4918 -0.0274 0.1753 0.0529 Uiso 1.0 4 calc R
H25C H 0.4712 -0.1169 0.1871 0.0529 Uiso 1.0 4 calc R
H26A H 0.1439 -0.2097 0.1900 0.0647 Uiso 1.0 4 calc R
H26B H 0.0317 -0.2505 0.2145 0.0647 Uiso 1.0 4 calc R
H26C H 0.1290 -0.3010 0.1854 0.0647 Uiso 1.0 4 calc R
H27A H 0.3974 -0.0798 0.3189 0.0682 Uiso 1.0 4 calc R
H27B H 0.5095 -0.1370 0.3323 0.0682 Uiso 1.0 4 calc R
H27C H 0.4146 -0.1478 0.2718 0.0682 Uiso 1.0 4 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Mn Mn 0.3368 0.7283
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
W W -0.8490 6.8722
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 W1 O2 102.5(3) yes . .
O1 W1 O3 87.0(3) yes . .
O1 W1 O4 153.4(3) yes . .
O1 W1 O14 86.9(3) yes . .
O1 W1 O19 64.9(3) yes . .
O2 W1 O3 104.2(3) yes . .
O2 W1 O4 104.0(3) yes . .
O2 W1 O14 102.1(2) yes . .
O2 W1 O19 161.5(3) yes . .
O3 W1 O4 87.9(2) yes . .
O3 W1 O14 153.6(3) yes . .
O3 W1 O19 63.2(3) yes . .
O4 W1 O14 86.21(17) yes . .
O4 W1 O19 89.6(3) yes . .
O14 W1 O19 91.1(3) yes . .
O4 W2 O5 86.3(3) yes . .
O4 W2 O6 104.0(3) yes . .
O4 W2 O7 152.7(3) yes . .
O4 W2 O15 86.38(18) yes . .
O4 W2 O21 89.4(3) yes . .
O5 W2 O6 104.9(3) yes . .
O5 W2 O7 86.4(3) yes . .
O5 W2 O15 152.5(3) yes . .
O5 W2 O21 62.1(3) yes . .
O6 W2 O7 103.3(3) yes . .
O6 W2 O15 102.7(2) yes . .
O6 W2 O21 161.1(3) yes . .
O7 W2 O15 88.0(3) yes . .
O7 W2 O21 64.1(3) yes . .
O15 W2 O21 91.3(3) yes . .
O1 W3 O7 154.3(3) yes 3_555 .
O1 W3 O8 103.1(3) yes 3_555 .
O1 W3 O9 86.1(3) yes 3_555 .
O1 W3 O13 88.3(3) yes 3_555 3_555
O1 W3 O19 61.9(3) yes 3_555 3_555
O1 W3 O21 93.6(3) yes 3_555 .
O7 W3 O8 102.6(3) yes . .
O7 W3 O9 86.9(3) yes . .
O7 W3 O13 86.8(3) yes . 3_555
O7 W3 O19 93.0(3) yes . 3_555
O7 W3 O21 61.8(3) yes . .
O8 W3 O9 103.7(3) yes . .
O8 W3 O13 103.2(3) yes . 3_555
O8 W3 O19 158.9(3) yes . 3_555
O8 W3 O21 158.1(3) yes . .
O9 W3 O13 153.1(3) yes . 3_555
O9 W3 O19 62.6(3) yes . 3_555
O9 W3 O21 91.3(3) yes . .
O13 W3 O19 91.6(3) yes 3_555 3_555
O13 W3 O21 62.8(3) yes 3_555 .
O19 W3 O21 43.0(3) yes 3_555 .
O3 W4 O9 86.0(3) yes 3_555 .
O3 W4 O10 103.3(3) yes 3_555 .
O3 W4 O11 87.0(3) yes 3_555 .
O3 W4 O16 153.1(3) yes 3_555 .
O3 W4 O19 61.5(3) yes 3_555 3_555
O3 W4 O22 92.4(3) yes 3_555 .
O9 W4 O10 103.8(3) yes . .
O9 W4 O11 151.9(3) yes . .
O9 W4 O16 88.0(3) yes . .
O9 W4 O19 64.0(3) yes . 3_555
O9 W4 O22 88.9(3) yes . .
O10 W4 O11 104.3(3) yes . .
O10 W4 O16 103.6(3) yes . .
O10 W4 O19 159.8(3) yes . 3_555
O10 W4 O22 160.3(2) yes . .
O11 W4 O16 86.0(3) yes . .
O11 W4 O19 88.8(3) yes . 3_555
O11 W4 O22 64.2(3) yes . .
O16 W4 O19 92.4(3) yes . 3_555
O16 W4 O22 61.3(3) yes . .
O19 W4 O22 39.9(3) yes 3_555 .
O5 W5 O11 88.4(3) yes 3_555 .
O5 W5 O12 103.8(3) yes 3_555 .
O5 W5 O13 86.0(3) yes 3_555 .
O5 W5 O17 152.6(3) yes 3_555 .
O5 W5 O21 61.0(3) yes 3_555 3_555
O5 W5 O22 92.4(3) yes 3_555 .
O11 W5 O12 104.7(3) yes . .
O11 W5 O13 151.5(3) yes . .
O11 W5 O17 85.8(3) yes . .
O11 W5 O21 89.7(3) yes . 3_555
O11 W5 O22 63.3(3) yes . .
O12 W5 O13 103.8(3) yes . .
O12 W5 O17 103.6(2) yes . .
O12 W5 O21 159.3(3) yes . 3_555
O12 W5 O22 159.8(2) yes . .
O13 W5 O17 86.4(3) yes . .
O13 W5 O21 63.3(3) yes . 3_555
O13 W5 O22 89.0(3) yes . .
O17 W5 O21 92.1(3) yes . 3_555
O17 W5 O22 61.1(2) yes . .
O21 W5 O22 40.9(3) yes 3_555 .
O14 W6 O15 85.25(18) yes . .
O14 W6 O16 152.4(2) yes . .
O14 W6 O17 88.0(2) yes . .
O14 W6 O18 102.7(3) yes . .
O14 W6 O20 64.8(3) yes . .
O14 W6 O22 89.5(3) yes . .
O15 W6 O16 87.4(2) yes . .
O15 W6 O17 152.5(2) yes . .
O15 W6 O18 103.6(3) yes . .
O15 W6 O20 64.7(2) yes . .
O15 W6 O22 88.7(3) yes . .
O16 W6 O17 86.4(3) yes . .
O16 W6 O18 104.9(3) yes . .
O16 W6 O20 88.1(3) yes . .
O16 W6 O22 63.8(3) yes . .
O17 W6 O18 103.8(3) yes . .
O17 W6 O20 88.4(3) yes . .
O17 W6 O22 64.6(3) yes . .
O18 W6 O20 162.5(3) yes . .
O18 W6 O22 163.3(3) yes . .
O20 W6 O22 34.2(3) yes . .
O24 Mn1 O24 81.45(16) yes . 3_556
O24 Mn1 O25 89.60(17) yes . .
O24 Mn1 O26 93.20(17) yes . .
O24 Mn1 N1 91.78(18) yes . .
O24 Mn1 N2 171.18(19) yes . .
O24 Mn1 O25 170.41(15) yes 3_556 .
O24 Mn1 O26 89.53(16) yes 3_556 .
O24 Mn1 N1 98.66(17) yes 3_556 .
O24 Mn1 N2 92.71(17) yes 3_556 .
O25 Mn1 O26 87.52(17) yes . .
O25 Mn1 N1 84.99(18) yes . .
O25 Mn1 N2 96.57(19) yes . .
O26 Mn1 N1 171.0(2) yes . .
O26 Mn1 N2 93.36(19) yes . .
N1 Mn1 N2 82.52(19) yes . .
O19 S1 O19 180.0(6) yes . 3_555
O19 S1 O20 69.4(5) yes . .
O19 S1 O20 110.6(5) yes . 3_555
O19 S1 O21 103.7(4) yes . .
O19 S1 O21 76.3(4) yes . 3_555
O19 S1 O22 108.1(4) yes . .
O19 S1 O22 71.9(4) yes . 3_555
O19 S1 O20 110.6(5) yes 3_555 .
O19 S1 O20 69.4(5) yes 3_555 3_555
O19 S1 O21 76.3(4) yes 3_555 .
O19 S1 O21 103.7(4) yes 3_555 3_555
O19 S1 O22 71.9(4) yes 3_555 .
O19 S1 O22 108.1(4) yes 3_555 3_555
O20 S1 O20 180.0(7) yes . 3_555
O20 S1 O21 68.8(4) yes . .
O20 S1 O21 111.2(4) yes . 3_555
O20 S1 O22 63.7(5) yes . .
O20 S1 O22 116.3(5) yes . 3_555
O20 S1 O21 111.2(4) yes 3_555 .
O20 S1 O21 68.8(4) yes 3_555 3_555
O20 S1 O22 116.3(5) yes 3_555 .
O20 S1 O22 63.7(5) yes 3_555 3_555
O21 S1 O21 180.0(6) yes . 3_555
O21 S1 O22 106.1(4) yes . .
O21 S1 O22 73.9(4) yes . 3_555
O21 S1 O22 73.9(4) yes 3_555 .
O21 S1 O22 106.1(4) yes 3_555 3_555
O22 S1 O22 180.0(6) yes . 3_555
W1 O1 W3 141.4(4) yes . 3_555
W1 O3 W4 142.1(4) yes . 3_555
W1 O4 W2 142.8(3) yes . .
W2 O5 W5 143.4(4) yes . 3_555
W2 O7 W3 141.6(4) yes . .
W3 O9 W4 143.0(4) yes . .
W4 O11 W5 144.5(4) yes . .
W3 O13 W5 143.2(4) yes 3_555 .
W1 O14 W6 143.1(3) yes . .
W2 O15 W6 143.4(3) yes . .
W4 O16 W6 143.0(3) yes . .
W5 O17 W6 142.9(3) yes . .
W1 O19 W3 91.0(3) yes . 3_555
W1 O19 W4 92.3(3) yes . 3_555
W1 O19 S1 128.5(4) yes . .
W1 O19 O20 77.8(4) yes . .
W1 O19 O22 139.4(5) yes . 3_555
W3 O19 W4 89.8(3) yes 3_555 3_555
W3 O19 S1 120.1(4) yes 3_555 .
W3 O19 O20 129.6(5) yes 3_555 .
W3 O19 O22 125.0(5) yes 3_555 3_555
W4 O19 S1 124.5(4) yes 3_555 .
W4 O19 O20 138.9(5) yes 3_555 .
W4 O19 O22 71.9(4) yes 3_555 3_555
S1 O19 O20 50.7(4) yes . .
S1 O19 O22 52.6(4) yes . 3_555
O20 O19 O22 89.8(5) yes . 3_555
W6 O20 S1 130.9(5) yes . .
W6 O20 O19 132.5(5) yes . .
W6 O20 O21 132.9(5) yes . .
W6 O20 O22 69.3(4) yes . .
S1 O20 O19 59.9(4) yes . .
S1 O20 O21 60.9(4) yes . .
S1 O20 O22 61.6(4) yes . .
O19 O20 O21 94.1(5) yes . .
O19 O20 O22 100.6(6) yes . .
O21 O20 O22 99.8(6) yes . .
W2 O21 W3 91.7(3) yes . .
W2 O21 W5 92.6(3) yes . 3_555
W2 O21 S1 128.0(4) yes . .
W2 O21 O20 77.7(4) yes . .
W3 O21 W5 90.2(3) yes . 3_555
W3 O21 S1 120.6(4) yes . .
W3 O21 O20 130.7(5) yes . .
W5 O21 S1 123.6(4) yes 3_555 .
W5 O21 O20 137.6(5) yes 3_555 .
S1 O21 O20 50.3(4) yes . .
W4 O22 W5 87.4(3) yes . .
W4 O22 W6 90.6(3) yes . .
W4 O22 S1 123.7(4) yes . .
W4 O22 O19 68.2(4) yes . 3_555
W4 O22 O20 135.4(5) yes . .
W5 O22 W6 90.2(3) yes . .
W5 O22 S1 121.5(4) yes . .
W5 O22 O19 122.7(5) yes . 3_555
W5 O22 O20 134.2(5) yes . .
W6 O22 S1 131.2(5) yes . .
W6 O22 O19 138.1(5) yes . 3_555
W6 O22 O20 76.5(4) yes . .
S1 O22 O19 55.5(4) yes . 3_555
S1 O22 O20 54.7(4) yes . .
O19 O22 O20 93.4(6) yes 3_555 .
C4 O23 C5 116.1(5) yes . .
Mn1 O24 Mn1 98.55(16) yes . 3_556
Mn1 O24 C1 123.1(4) yes . .
Mn1 O24 C1 120.9(4) yes 3_556 .
Mn1 O25 C23 123.5(5) yes . .
Mn1 O26 C22 127.9(4) yes . .
C18 O27 C19 116.7(6) yes . .
Mn1 N1 C8 122.9(4) yes . .
Mn1 N1 C9 114.9(4) yes . .
C8 N1 C9 122.2(5) yes . .
Mn1 N2 C12 115.9(4) yes . .
Mn1 N2 C15 123.1(4) yes . .
C12 N2 C15 120.9(5) yes . .
O24 C1 C2 120.1(5) yes . .
O24 C1 C7 121.3(5) yes . .
C2 C1 C7 118.6(6) yes . .
C1 C2 C3 121.6(6) yes . .
C2 C3 C4 120.4(5) yes . .
O23 C4 C3 115.4(5) yes . .
O23 C4 C6 124.7(6) yes . .
C3 C4 C6 119.9(6) yes . .
C4 C6 C7 120.4(6) yes . .
C1 C7 C6 118.9(5) yes . .
C1 C7 C8 123.3(5) yes . .
C6 C7 C8 117.7(5) yes . .
N1 C8 C7 126.0(5) yes . .
N1 C9 C10 106.0(5) yes . .
N1 C9 C11 112.7(5) yes . .
N1 C9 C12 104.9(4) yes . .
C10 C9 C11 108.9(5) yes . .
C10 C9 C12 112.4(5) yes . .
C11 C9 C12 111.8(5) yes . .
N2 C12 C9 106.5(5) yes . .
N2 C12 C13 112.1(5) yes . .
N2 C12 C14 106.2(5) yes . .
C9 C12 C13 110.8(5) yes . .
C9 C12 C14 111.3(5) yes . .
C13 C12 C14 109.7(5) yes . .
N2 C15 C16 127.0(5) yes . .
C15 C16 C17 117.6(5) yes . .
C15 C16 C22 123.0(5) yes . .
C17 C16 C22 119.4(5) yes . .
C16 C17 C18 120.3(5) yes . .
O27 C18 C17 124.8(5) yes . .
O27 C18 C20 115.7(6) yes . .
C17 C18 C20 119.4(6) yes . .
C18 C20 C21 121.3(6) yes . .
C20 C21 C22 120.8(5) yes . .
O26 C22 C16 122.5(5) yes . .
O26 C22 C21 118.8(5) yes . .
C16 C22 C21 118.6(6) yes . .
O25 C23 C24 121.5(6) yes . .
O25 C23 C25 119.1(7) yes . .
C24 C23 C25 119.4(6) yes . .
O28 C27 C26 121.9(7) yes . .
O28 C27 C28 122.2(7) yes . .
C26 C27 C28 115.9(7) yes . .
C1 C2 H2 119.200 no . .
C3 C2 H2 119.213 no . .
C2 C3 H3 119.808 no . .
C4 C3 H3 119.809 no . .
O23 C5 H5A 109.479 no . .
O23 C5 H5B 109.467 no . .
O23 C5 H5C 109.476 no . .
H5A C5 H5B 109.469 no . .
H5A C5 H5C 109.470 no . .
H5B C5 H5C 109.465 no . .
C4 C6 H6 119.782 no . .
C7 C6 H6 119.771 no . .
N1 C8 H8 116.969 no . .
C7 C8 H8 117.000 no . .
C9 C10 H10A 109.475 no . .
C9 C10 H10B 109.468 no . .
C9 C10 H10C 109.474 no . .
H10A C10 H10B 109.473 no . .
H10A C10 H10C 109.475 no . .
H10B C10 H10C 109.463 no . .
C9 C11 H11A 109.465 no . .
C9 C11 H11B 109.468 no . .
C9 C11 H11C 109.474 no . .
H11A C11 H11B 109.467 no . .
H11A C11 H11C 109.469 no . .
H11B C11 H11C 109.484 no . .
C12 C13 H13A 109.465 no . .
C12 C13 H13B 109.472 no . .
C12 C13 H13C 109.470 no . .
H13A C13 H13B 109.474 no . .
H13A C13 H13C 109.472 no . .
H13B C13 H13C 109.474 no . .
C12 C14 H14A 109.476 no . .
C12 C14 H14B 109.476 no . .
C12 C14 H14C 109.467 no . .
H14A C14 H14B 109.472 no . .
H14A C14 H14C 109.469 no . .
H14B C14 H14C 109.468 no . .
N2 C15 H15 116.501 no . .
C16 C15 H15 116.514 no . .
C16 C17 H17 119.820 no . .
C18 C17 H17 119.837 no . .
O27 C19 H26A 109.470 no . .
O27 C19 H26B 109.480 no . .
O27 C19 H26C 109.473 no . .
H26A C19 H26B 109.473 no . .
H26A C19 H26C 109.464 no . .
H26B C19 H26C 109.467 no . .
C18 C20 H19 119.331 no . .
C21 C20 H19 119.344 no . .
C20 C21 H20 119.607 no . .
C22 C21 H20 119.599 no . .
C23 C24 H23A 109.465 no . .
C23 C24 H23B 109.479 no . .
C23 C24 H23C 109.467 no . .
H23A C24 H23B 109.471 no . .
H23A C24 H23C 109.474 no . .
H23B C24 H23C 109.472 no . .
C23 C25 H24A 109.476 no . .
C23 C25 H24B 109.463 no . .
C23 C25 H24C 109.477 no . .
H24A C25 H24B 109.475 no . .
H24A C25 H24C 109.470 no . .
H24B C25 H24C 109.466 no . .
C27 C26 H27A 109.467 no . .
C27 C26 H27B 109.472 no . .
C27 C26 H27C 109.467 no . .
H27A C26 H27B 109.473 no . .
H27A C26 H27C 109.471 no . .
H27B C26 H27C 109.477 no . .
C27 C28 H25A 109.484 no . .
C27 C28 H25B 109.471 no . .
C27 C28 H25C 109.478 no . .
H25A C28 H25B 109.468 no . .
H25A C28 H25C 109.462 no . .
H25B C28 H25C 109.465 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
W1 O1 1.893(6) yes .
W1 O2 1.662(6) yes .
W1 O3 1.893(6) yes .
W1 O4 1.898(5) yes .
W1 O14 1.898(4) yes .
W1 O19 2.447(8) yes .
W2 O4 1.899(5) yes .
W2 O5 1.917(5) yes .
W2 O6 1.664(6) yes .
W2 O7 1.896(6) yes .
W2 O15 1.889(4) yes .
W2 O21 2.447(8) yes .
W3 O1 1.908(6) yes 3_555
W3 O7 1.901(6) yes .
W3 O8 1.669(5) yes .
W3 O9 1.906(6) yes .
W3 O13 1.880(5) yes 3_555
W3 O19 2.578(8) yes 3_555
W3 O21 2.550(8) yes .
W4 O3 1.898(6) yes 3_555
W4 O9 1.891(6) yes .
W4 O10 1.677(5) yes .
W4 O11 1.886(5) yes .
W4 O16 1.894(6) yes .
W4 O19 2.523(7) yes 3_555
W4 O22 2.583(8) yes .
W5 O5 1.866(5) yes 3_555
W5 O11 1.889(6) yes .
W5 O12 1.668(5) yes .
W5 O13 1.903(6) yes .
W5 O17 1.913(6) yes .
W5 O21 2.519(7) yes 3_555
W5 O22 2.620(8) yes .
W6 O14 1.906(5) yes .
W6 O15 1.906(5) yes .
W6 O16 1.895(6) yes .
W6 O17 1.892(5) yes .
W6 O18 1.671(5) yes .
W6 O20 2.568(7) yes .
W6 O22 2.470(7) yes .
Mn1 O24 1.893(4) yes .
Mn1 O24 2.335(4) yes 3_556
Mn1 O25 2.301(5) yes .
Mn1 O26 1.867(4) yes .
Mn1 N1 1.979(5) yes .
Mn1 N2 1.957(5) yes .
S1 O19 1.510(8) yes .
S1 O19 1.510(8) yes 3_555
S1 O20 1.351(8) yes .
S1 O20 1.351(8) yes 3_555
S1 O21 1.533(8) yes .
S1 O21 1.533(8) yes 3_555
S1 O22 1.456(7) yes .
S1 O22 1.456(7) yes 3_555
O19 O20 1.634(10) yes .
O19 O22 1.742(10) yes 3_555
O20 O21 1.636(10) yes .
O20 O22 1.484(11) yes .
O23 C4 1.382(8) yes .
O23 C5 1.428(8) yes .
O24 C1 1.366(7) yes .
O25 C23 1.223(8) yes .
O26 C22 1.328(7) yes .
O27 C18 1.383(8) yes .
O27 C19 1.415(9) yes .
O28 C27 1.219(9) yes .
N1 C8 1.288(7) yes .
N1 C9 1.513(7) yes .
N2 C12 1.518(7) yes .
N2 C15 1.303(8) yes .
C1 C2 1.387(8) yes .
C1 C7 1.410(8) yes .
C2 C3 1.360(9) yes .
C3 C4 1.390(9) yes .
C4 C6 1.364(8) yes .
C6 C7 1.417(8) yes .
C7 C8 1.443(8) yes .
C9 C10 1.512(8) yes .
C9 C11 1.530(8) yes .
C9 C12 1.574(8) yes .
C12 C13 1.524(8) yes .
C12 C14 1.542(9) yes .
C15 C16 1.418(8) yes .
C16 C17 1.417(8) yes .
C16 C22 1.413(8) yes .
C17 C18 1.377(9) yes .
C18 C20 1.398(8) yes .
C20 C21 1.360(9) yes .
C21 C22 1.405(9) yes .
C23 C24 1.479(11) yes .
C23 C25 1.497(10) yes .
C26 C27 1.505(12) yes .
C27 C28 1.491(11) yes .
C2 H2 0.950 no .
C3 H3 0.950 no .
C5 H5A 0.980 no .
C5 H5B 0.980 no .
C5 H5C 0.980 no .
C6 H6 0.950 no .
C8 H8 0.950 no .
C10 H10A 0.980 no .
C10 H10B 0.980 no .
C10 H10C 0.980 no .
C11 H11A 0.980 no .
C11 H11B 0.980 no .
C11 H11C 0.980 no .
C13 H13A 0.980 no .
C13 H13B 0.980 no .
C13 H13C 0.980 no .
C14 H14A 0.980 no .
C14 H14B 0.980 no .
C14 H14C 0.980 no .
C15 H15 0.950 no .
C17 H17 0.950 no .
C19 H26A 0.980 no .
C19 H26B 0.980 no .
C19 H26C 0.980 no .
C20 H19 0.950 no .
C21 H20 0.950 no .
C24 H23A 0.980 no .
C24 H23B 0.980 no .
C24 H23C 0.980 no .
C25 H24A 0.980 no .
C25 H24B 0.980 no .
C25 H24C 0.980 no .
C26 H27A 0.980 no .
C26 H27B 0.980 no .
C26 H27C 0.980 no .
C28 H25A 0.980 no .
C28 H25B 0.980 no .
C28 H25C 0.980 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
W1 O9 3.576(6) no 3_555
W1 O15 3.589(5) no .
W2 O13 3.583(5) no 3_555
W2 O14 3.587(5) no .
W3 O5 3.578(6) no .
W4 O17 3.596(6) no .
W5 O16 3.599(5) no .
W6 O11 3.578(6) no .
Mn1 C7 3.252(6) no .
Mn1 C10 3.507(6) no .
Mn1 C16 3.264(6) no .
O1 O20 3.222(10) no .
O3 O20 3.277(10) no .
O4 O20 2.519(9) no .
O5 O20 3.253(10) no .
O7 O20 3.212(11) no .
O24 C8 2.914(7) no .
O24 C10 3.302(7) no 3_556
O24 C22 3.499(7) no 3_556
O25 C1 3.152(8) no .
O25 C7 3.294(8) no .
O25 C8 3.249(8) no .
O25 C14 3.356(8) no .
O26 N1 3.522(7) no 3_556
O26 C1 3.291(7) no 3_556
O26 C7 3.490(7) no 3_556
O26 C8 3.500(7) no 3_556
O26 C15 2.901(7) no .
O26 C20 3.600(8) no .
O26 C23 3.020(8) no .
O26 C24 3.263(9) no .
N1 C1 2.987(7) no .
N1 C14 3.085(8) no .
N2 C1 3.465(8) no 3_556
N2 C2 3.446(8) no 3_556
N2 C10 3.109(8) no .
N2 C22 2.981(8) no .
C1 C4 2.790(8) no .
C1 C15 3.490(9) no 3_556
C1 C16 3.338(9) no 3_556
C1 C22 3.281(8) no 3_556
C2 C6 2.759(8) no .
C2 C15 3.257(9) no 3_556
C2 C16 3.376(9) no 3_556
C3 C7 2.776(8) no .
C3 C17 3.599(9) no 3_556
C5 C6 2.792(9) no .
C7 C21 3.494(9) no 3_556
C7 C22 3.273(9) no 3_556
C8 C10 3.244(8) no .
C8 C11 2.848(8) no .
C8 C21 3.529(9) no 3_556
C8 C22 3.586(9) no 3_556
C10 C13 2.922(9) no .
C11 C13 3.198(9) no .
C11 C14 2.934(9) no .
C13 C15 2.861(9) no .
C14 C15 3.189(9) no .
C16 C20 2.781(9) no .
C17 C19 2.811(10) no .
C17 C21 2.783(8) no .
C18 C22 2.807(9) no .
O1 C19 3.485(10) no .
O2 C3 3.364(8) no 3_556
O2 C13 3.465(8) no .
O2 C28 3.293(10) no 1_455
O4 C13 3.233(8) no .
O5 C6 3.504(9) no 4_454
O6 O23 3.155(7) no 4_454
O6 C3 3.160(8) no 4_454
O6 C4 3.106(8) no 4_454
O6 C13 3.465(8) no .
O6 C26 3.505(10) no 2_555
O7 C20 3.468(8) no 2_555
O8 C10 3.292(8) no 4_554
O8 C23 3.334(8) no 4_454
O8 C24 3.335(9) no 4_454
O8 C25 3.237(10) no 4_454
O10 O11 3.119(8) no 3_655
O10 O12 3.246(7) no 3_655
O10 C6 3.287(8) no 4_554
O11 O10 3.119(8) no 3_655
O12 O10 3.246(7) no 3_655
O12 N1 3.575(7) no 2_545
O12 C8 3.150(8) no 2_545
O12 C11 3.415(8) no 2_545
O12 C14 3.503(8) no 2_545
O13 C19 3.499(9) no .
O14 C15 3.484(8) no .
O14 C17 3.428(8) no .
O17 C28 3.490(9) no .
O18 O27 3.566(7) no 2_555
O18 C27 3.506(9) no .
O23 O6 3.155(7) no 4_555
O23 C13 3.549(8) no 4_555
O27 O18 3.566(7) no 2_545
O28 C2 3.468(8) no 3_656
O28 C5 3.548(9) no 4_554
O28 C10 3.490(8) no 1_655
N1 O12 3.575(7) no 2_555
C2 O28 3.468(8) no 3_656
C3 O2 3.364(8) no 3_556
C3 O6 3.160(8) no 4_555
C4 O6 3.106(8) no 4_555
C5 O28 3.548(9) no 4_455
C6 O5 3.504(9) no 4_555
C6 O10 3.287(8) no 4_455
C8 O12 3.150(8) no 2_555
C10 O8 3.292(8) no 4_455
C10 O28 3.490(8) no 1_455
C11 O12 3.415(8) no 2_555
C13 O2 3.465(8) no .
C13 O4 3.233(8) no .
C13 O6 3.465(8) no .
C13 O23 3.549(8) no 4_454
C14 O12 3.503(8) no 2_555
C15 O14 3.484(8) no .
C17 O14 3.428(8) no .
C18 C26 3.558(12) no .
C19 O1 3.485(10) no .
C19 O13 3.499(9) no .
C20 O7 3.468(8) no 2_545
C20 C26 3.534(12) no .
C23 O8 3.334(8) no 4_555
C24 O8 3.335(9) no 4_555
C25 O8 3.237(10) no 4_555
C26 O6 3.505(10) no 2_545
C26 C18 3.558(12) no .
C26 C20 3.534(12) no .
C27 O18 3.506(9) no .
C28 O2 3.293(10) no 1_655
C28 O17 3.490(9) no .
Mn1 H10B 3.0861 no .
Mn1 H14B 3.2395 no .
Mn1 H23B 3.5137 no .
O23 H3 2.4920 no .
O23 H6 2.6414 no .
O23 H26B 3.0959 no 3_556
O24 H2 2.5611 no .
O24 H10A 3.5487 no 3_556
O24 H10B 2.4403 no 3_556
O24 H24A 3.2405 no .
O25 H14B 2.5120 no .
O25 H23A 2.6311 no .
O25 H23B 2.6407 no .
O25 H23C 3.1366 no .
O25 H24A 2.6236 no .
O25 H24B 2.6148 no .
O25 H24C 3.1338 no .
O26 H10A 3.1863 no 3_556
O26 H10B 3.3852 no 3_556
O26 H20 2.5388 no .
O26 H23B 2.6244 no .
O26 H24A 3.5023 no .
O27 H5A 3.0408 no 3_556
O27 H17 2.6587 no .
O27 H19 2.4993 no .
O28 H25A 2.6555 no .
O28 H25B 2.6558 no .
O28 H25C 3.1484 no .
O28 H27A 2.6616 no .
O28 H27B 2.6653 no .
O28 H27C 3.1565 no .
N1 H10A 2.5930 no .
N1 H10B 2.5905 no .
N1 H10C 3.2785 no .
N1 H11A 2.7137 no .
N1 H11B 3.3669 no .
N1 H11C 2.7529 no .
N1 H14B 2.7426 no .
N1 H14C 3.5362 no .
N2 H2 3.1949 no 3_556
N2 H10B 2.7603 no .
N2 H10C 3.5676 no .
N2 H13A 2.7198 no .
N2 H13B 2.7182 no .
N2 H13C 3.3602 no .
N2 H14A 2.6262 no .
N2 H14B 2.6235 no .
N2 H14C 3.3059 no .
N2 H23B 3.5551 no .
C1 H3 3.2511 no .
C1 H6 3.2927 no .
C1 H8 3.3277 no .
C1 H10B 3.0460 no 3_556
C1 H24A 3.2294 no .
C2 H10B 2.8513 no 3_556
C2 H13A 3.5683 no 3_556
C2 H15 3.5751 no 3_556
C2 H24A 3.1488 no .
C3 H6 3.2429 no .
C4 H2 3.2405 no .
C4 H5A 2.6106 no .
C4 H5B 2.6173 no .
C4 H5C 3.2051 no .
C5 H6 2.4805 no .
C5 H26B 3.4971 no 3_556
C6 H3 3.2390 no .
C6 H5A 2.7299 no .
C6 H5B 2.7131 no .
C6 H8 2.5709 no .
C7 H2 3.2620 no .
C8 H6 2.5996 no .
C8 H10A 3.0496 no .
C8 H10B 3.5704 no .
C8 H11A 2.6381 no .
C8 H11C 2.9407 no .
C8 H14B 3.4190 no .
C8 H20 3.4204 no 3_556
C9 H8 2.5631 no .
C9 H13A 2.7236 no .
C9 H13B 3.3981 no .
C9 H13C 2.7425 no .
C9 H14A 3.4157 no .
C9 H14B 2.7275 no .
C9 H14C 2.7908 no .
C10 H2 3.0033 no 3_556
C10 H8 3.3395 no .
C10 H11A 2.6614 no .
C10 H11B 2.6602 no .
C10 H11C 3.3235 no .
C10 H13A 2.5577 no .
C10 H13C 3.1623 no .
C11 H8 2.4247 no .
C11 H10A 2.6667 no .
C11 H10B 3.3271 no .
C11 H10C 2.6464 no .
C11 H13A 3.5483 no .
C11 H13C 2.8880 no .
C11 H14B 3.1055 no .
C11 H14C 2.6230 no .
C12 H10A 3.4051 no .
C12 H10B 2.7109 no .
C12 H10C 2.7952 no .
C12 H11A 3.4115 no .
C12 H11B 2.7926 no .
C12 H11C 2.7210 no .
C12 H15 2.5487 no .
C13 H2 3.5776 no 3_556
C13 H10B 3.0820 no .
C13 H10C 2.6269 no .
C13 H11B 2.9201 no .
C13 H11C 3.5149 no .
C13 H14A 2.7048 no .
C13 H14B 3.3531 no .
C13 H14C 2.6872 no .
C13 H15 2.4564 no .
C14 H11B 3.2266 no .
C14 H11C 2.5338 no .
C14 H13A 3.3565 no .
C14 H13B 2.6757 no .
C14 H13C 2.7075 no .
C14 H15 3.2153 no .
C15 H2 3.2165 no 3_556
C15 H10B 3.5943 no .
C15 H13A 2.9768 no .
C15 H13B 2.6353 no .
C15 H14A 2.9622 no .
C15 H14B 3.5115 no .
C15 H17 2.5827 no .
C15 H23B 3.4290 no .
C16 H20 3.2835 no .
C16 H23B 3.1300 no .
C17 H15 2.5357 no .
C17 H19 3.2505 no .
C17 H26A 2.7116 no .
C17 H26B 2.7669 no .
C18 H5A 3.3141 no 3_556
C18 H20 3.2587 no .
C18 H26A 2.6122 no .
C18 H26B 2.6120 no .
C18 H26C 3.2015 no .
C19 H5A 3.5899 no 3_556
C19 H17 2.5106 no .
C20 H5A 3.5376 no 3_556
C20 H17 3.2565 no .
C21 H8 3.4939 no 3_556
C21 H10A 3.5340 no 3_556
C21 H23B 3.3847 no .
C22 H15 3.3071 no .
C22 H17 3.3007 no .
C22 H19 3.2589 no .
C22 H23B 2.7133 no .
C23 H14B 3.3837 no .
C24 H24A 3.1778 no .
C24 H24B 3.2106 no .
C24 H24C 2.5762 no .
C25 H23A 3.2131 no .
C25 H23B 3.1782 no .
C25 H23C 2.5691 no .
C26 H25A 3.1767 no .
C26 H25B 3.1690 no .
C26 H25C 2.5134 no .
C28 H27A 3.1703 no .
C28 H27B 3.1733 no .
C28 H27C 2.5186 no .
H2 H3 2.2963 no .
H2 H10B 2.1445 no 3_556
H2 H10C 3.0954 no 3_556
H2 H13A 2.7810 no 3_556
H2 H15 3.4128 no 3_556
H2 H24A 2.9518 no .
H5A H6 2.3042 no .
H5A H19 3.4691 no 3_556
H5A H26B 3.2543 no 3_556
H5B H6 2.2276 no .
H5C H6 3.4499 no .
H5C H26B 3.5091 no 3_556
H6 H8 2.3663 no .
H8 H10A 3.0234 no .
H8 H11A 1.9768 no .
H8 H11B 3.3657 no .
H8 H11C 2.5178 no .
H8 H20 3.2541 no 3_556
H10A H11A 2.4800 no .
H10A H11B 2.9558 no .
H10A H11C 3.5590 no .
H10A H13A 3.5083 no .
H10A H20 2.7917 no 3_556
H10B H11A 3.5629 no .
H10B H11B 3.5523 no .
H10B H13A 2.5605 no .
H10B H13C 3.5783 no .
H10B H24A 3.1860 no 3_556
H10C H11A 2.9276 no .
H10C H11B 2.4570 no .
H10C H11C 3.5432 no .
H10C H13A 2.1345 no .
H10C H13B 3.5611 no .
H10C H13C 2.6929 no .
H11A H14C 3.5395 no .
H11B H13A 3.2445 no .
H11B H13C 2.3603 no .
H11B H14C 2.7547 no .
H11C H13C 3.1873 no .
H11C H14A 3.4769 no .
H11C H14B 2.5715 no .
H11C H14C 2.0796 no .
H13A H14A 3.5891 no .
H13A H14C 3.5911 no .
H13A H15 2.6280 no .
H13B H14A 2.5035 no .
H13B H14B 3.5760 no .
H13B H14C 2.9403 no .
H13B H15 1.9627 no .
H13C H14A 3.0137 no .
H13C H14B 3.5913 no .
H13C H14C 2.5187 no .
H13C H15 3.3794 no .
H14A H15 2.8393 no .
H14A H23A 3.4153 no .
H14B H23A 3.2640 no .
H15 H17 2.3320 no .
H17 H26A 2.2315 no .
H17 H26B 2.3587 no .
H17 H26C 3.4794 no .
H19 H20 2.2951 no .
H23A H24C 3.2572 no .
H23B H24A 3.5571 no .
H23B H24C 3.2266 no .
H23C H24A 3.2215 no .
H23C H24B 3.2480 no .
H23C H24C 2.2021 no .
H25A H27B 3.5906 no .
H25A H27C 3.1913 no .
H25B H27A 3.5772 no .
H25B H27C 3.1817 no .
H25C H27A 3.1817 no .
H25C H27B 3.1810 no .
H25C H27C 2.1140 no .
W1 H13B 3.2659 no .
W1 H15 3.4791 no .
W1 H17 3.5225 no .
W1 H25A 3.4157 no 1_455
W2 H13B 3.3740 no .
W2 H19 3.5814 no 2_555
W3 H11A 3.5418 no 4_554
W3 H20 3.3963 no 2_555
W3 H24B 3.5018 no 4_454
O1 H11A 3.2417 no 2_445
O1 H11B 3.5578 no 2_445
O1 H17 3.4502 no .
O1 H26A 3.0734 no .
O1 H26B 3.0809 no .
O2 H2 3.4934 no 3_556
O2 H3 2.7111 no 3_556
O2 H13A 3.0089 no .
O2 H13B 3.0065 no .
O2 H15 2.9365 no .
O2 H17 3.1614 no .
O2 H25A 2.3869 no 1_455
O3 H11A 3.3813 no 2_445
O3 H25A 3.1207 no 1_455
O4 H5B 2.9846 no 4_454
O4 H13A 3.4397 no .
O4 H13B 2.5310 no .
O4 H13C 3.2755 no .
O5 H5B 3.2984 no 4_454
O5 H6 3.3710 no 4_454
O6 H3 3.1450 no 4_454
O6 H13B 3.1818 no .
O6 H13C 2.8500 no .
O6 H14C 3.5798 no .
O6 H24B 3.4003 no 4_454
O6 H27B 2.7192 no 2_555
O6 H27C 3.4533 no 2_555
O7 H19 2.7458 no 2_555
O7 H20 3.1991 no 2_555
O7 H24B 2.7485 no 4_454
O8 H10A 2.4979 no 4_554
O8 H10C 3.2694 no 4_554
O8 H11A 3.1547 no 4_554
O8 H20 2.6888 no 2_555
O8 H23A 3.1054 no 4_454
O8 H23C 3.0779 no 4_454
O8 H24B 2.9540 no 4_454
O8 H24C 2.9925 no 4_454
O8 H26C 3.4204 no 3_555
O9 H8 3.2475 no 4_554
O9 H11A 2.8645 no 4_554
O9 H19 3.0329 no 2_555
O9 H20 3.1422 no 2_555
O10 H5A 3.3104 no 4_554
O10 H5B 3.0403 no 4_554
O10 H6 2.3662 no 4_554
O10 H8 2.8316 no 4_554
O10 H11A 3.4460 no 4_554
O12 H6 3.5455 no 2_545
O12 H8 2.9135 no 2_545
O12 H11A 3.5676 no 2_545
O12 H11C 2.5819 no 2_545
O12 H14B 2.8210 no 2_545
O12 H14C 3.3190 no 2_545
O12 H25C 2.9603 no .
O13 H24B 3.5759 no 2_545
O13 H26A 2.8361 no .
O13 H26C 3.3936 no .
O14 H13B 2.9864 no .
O14 H15 2.6167 no .
O14 H17 2.6044 no .
O14 H26A 3.3820 no .
O15 H13B 3.0763 no .
O15 H14A 3.3730 no .
O15 H19 2.7665 no 2_555
O16 H5A 3.0176 no 4_554
O16 H19 3.0254 no 2_555
O16 H25B 3.3694 no .
O17 H25B 3.0877 no .
O17 H25C 3.0006 no .
O17 H26A 3.1340 no .
O18 H5A 3.5638 no 4_554
O18 H14A 3.1452 no .
O18 H15 3.2276 no .
O18 H25B 3.1032 no .
O18 H27A 3.2540 no .
O23 H11B 3.5552 no 4_555
O23 H13A 3.5764 no 4_555
O23 H13C 2.7488 no 4_555
O27 H14A 3.1716 no 2_545
O27 H27C 3.2656 no .
O28 H2 2.6705 no 3_656
O28 H3 3.4260 no 3_656
O28 H5C 2.5778 no 4_554
O28 H10B 3.2746 no 1_655
O28 H10C 2.8301 no 1_655
O28 H13A 2.8759 no 1_655
O28 H23C 3.3702 no .
C3 H27B 3.5010 no 3_656
C5 H13A 3.5813 no 4_555
C5 H13C 3.3552 no 4_555
C5 H25B 2.9931 no 4_455
C11 H25A 3.4463 no 2_555
C11 H25C 3.5290 no 2_555
C13 H5C 3.4067 no 4_454
C14 H26C 3.4601 no 2_555
C16 H27A 3.2865 no .
C17 H27A 3.2665 no .
C17 H27C 3.4544 no .
C18 H27A 3.2614 no .
C18 H27C 3.0498 no .
C19 H14A 3.4576 no 2_545
C19 H23A 3.0581 no 2_545
C20 H27A 3.2196 no .
C20 H27B 3.5071 no .
C20 H27C 3.2966 no .
C21 H24C 3.5027 no 3_656
C21 H27A 3.2184 no .
C22 H27A 3.2766 no .
C23 H24C 3.5720 no 3_656
C24 H24A 3.5291 no 3_656
C24 H24C 3.1948 no 3_656
C24 H26C 3.0628 no 2_555
C24 H27A 3.1423 no .
C25 H20 3.5999 no 3_656
C25 H23C 3.0907 no 3_656
C25 H24C 3.3433 no 3_656
C25 H27B 3.3240 no 3_656
C26 H23B 3.3509 no .
C27 H2 3.3162 no 3_656
C27 H3 3.2797 no 3_656
C27 H5C 3.1151 no 4_554
C28 H5C 3.0737 no 4_554
C28 H11C 3.2445 no 2_545
H2 O2 3.4934 no 3_556
H2 O28 2.6705 no 3_656
H2 C27 3.3162 no 3_656
H2 H27B 3.4016 no 3_656
H3 O2 2.7111 no 3_556
H3 O6 3.1450 no 4_555
H3 O28 3.4260 no 3_656
H3 C27 3.2797 no 3_656
H3 H11B 3.3217 no 4_555
H3 H13C 3.5894 no 4_555
H3 H25A 3.1110 no 3_656
H3 H27B 3.2129 no 3_656
H5A O10 3.3104 no 4_455
H5A O16 3.0176 no 4_455
H5A O18 3.5638 no 4_455
H5A H25B 3.0292 no 4_455
H5B O4 2.9846 no 4_555
H5B O5 3.2984 no 4_555
H5B O10 3.0403 no 4_455
H5B H25B 2.9518 no 4_455
H5C O28 2.5778 no 4_455
H5C C13 3.4067 no 4_555
H5C C27 3.1151 no 4_455
H5C C28 3.0737 no 4_455
H5C H10C 3.3916 no 4_555
H5C H13A 2.9118 no 4_555
H5C H13C 3.0846 no 4_555
H5C H25A 3.2138 no 4_455
H5C H25B 2.5122 no 4_455
H6 O5 3.3710 no 4_555
H6 O10 2.3662 no 4_455
H6 O12 3.5455 no 2_555
H8 O9 3.2475 no 4_455
H8 O10 2.8316 no 4_455
H8 O12 2.9135 no 2_555
H10A O8 2.4979 no 4_455
H10A H23C 3.3309 no 1_455
H10B O28 3.2746 no 1_455
H10C O8 3.2694 no 4_455
H10C O28 2.8301 no 1_455
H10C H5C 3.3916 no 4_454
H10C H23C 3.4982 no 1_455
H11A W3 3.5418 no 4_455
H11A O1 3.2417 no 2_455
H11A O3 3.3813 no 2_455
H11A O8 3.1547 no 4_455
H11A O9 2.8645 no 4_455
H11A O10 3.4460 no 4_455
H11A O12 3.5676 no 2_555
H11B O1 3.5578 no 2_455
H11B O23 3.5552 no 4_454
H11B H3 3.3217 no 4_454
H11B H25A 3.2579 no 2_555
H11B H25C 3.5901 no 2_555
H11C O12 2.5819 no 2_555
H11C C28 3.2445 no 2_555
H11C H25A 2.9183 no 2_555
H11C H25C 2.6814 no 2_555
H13A O2 3.0089 no .
H13A O4 3.4397 no .
H13A O23 3.5764 no 4_454
H13A O28 2.8759 no 1_455
H13A C5 3.5813 no 4_454
H13A H5C 2.9118 no 4_454
H13B W1 3.2659 no .
H13B W2 3.3740 no .
H13B O2 3.0065 no .
H13B O4 2.5310 no .
H13B O6 3.1818 no .
H13B O14 2.9864 no .
H13B O15 3.0763 no .
H13C O4 3.2755 no .
H13C O6 2.8500 no .
H13C O23 2.7488 no 4_454
H13C C5 3.3552 no 4_454
H13C H3 3.5894 no 4_454
H13C H5C 3.0846 no 4_454
H14A O15 3.3730 no .
H14A O18 3.1452 no .
H14A O27 3.1716 no 2_555
H14A C19 3.4576 no 2_555
H14A H26C 2.9974 no 2_555
H14B O12 2.8210 no 2_555
H14B H26A 3.5285 no 2_555
H14B H26C 3.1149 no 2_555
H14C O6 3.5798 no .
H14C O12 3.3190 no 2_555
H14C H25C 2.8185 no 2_555
H14C H27C 2.9363 no 2_555
H15 W1 3.4791 no .
H15 O2 2.9365 no .
H15 O14 2.6167 no .
H15 O18 3.2276 no .
H17 W1 3.5225 no .
H17 O1 3.4502 no .
H17 O2 3.1614 no .
H17 O14 2.6044 no .
H19 W2 3.5814 no 2_545
H19 O7 2.7458 no 2_545
H19 O9 3.0329 no 2_545
H19 O15 2.7665 no 2_545
H19 O16 3.0254 no 2_545
H19 H27B 3.5855 no .
H19 H27C 3.5300 no .
H20 W3 3.3963 no 2_545
H20 O7 3.1991 no 2_545
H20 O8 2.6888 no 2_545
H20 O9 3.1422 no 2_545
H20 C25 3.5999 no 3_656
H20 H24B 3.3158 no 3_656
H20 H24C 2.9732 no 3_656
H23A O8 3.1054 no 4_555
H23A C19 3.0581 no 2_555
H23A H26A 3.5388 no 2_555
H23A H26B 3.3892 no 2_555
H23A H26C 2.0933 no 2_555
H23A H27A 3.3935 no .
H23B C26 3.3509 no .
H23B H24C 3.0888 no 3_656
H23B H26C 3.5726 no 2_555
H23B H27A 2.4501 no .
H23C O8 3.0779 no 4_555
H23C O28 3.3702 no .
H23C C25 3.0907 no 3_656
H23C H10A 3.3309 no 1_655
H23C H10C 3.4982 no 1_655
H23C H24A 2.6663 no 3_656
H23C H24C 2.6321 no 3_656
H23C H26C 3.5455 no 2_555
H23C H27A 3.1459 no .
H24A C24 3.5291 no 3_656
H24A H23C 2.6663 no 3_656
H24A H24C 3.3032 no 3_656
H24A H27B 3.0306 no 3_656
H24B W3 3.5018 no 4_555
H24B O6 3.4003 no 4_555
H24B O7 2.7485 no 4_555
H24B O8 2.9540 no 4_555
H24B O13 3.5759 no 2_555
H24B H20 3.3158 no 3_656
H24B H27B 2.9259 no 3_656
H24C O8 2.9925 no 4_555
H24C C21 3.5027 no 3_656
H24C C23 3.5720 no 3_656
H24C C24 3.1948 no 3_656
H24C C25 3.3433 no 3_656
H24C H20 2.9732 no 3_656
H24C H23B 3.0888 no 3_656
H24C H23C 2.6321 no 3_656
H24C H24A 3.3032 no 3_656
H24C H24C 2.7862 no 3_656
H24C H27B 3.4965 no 3_656
H25A W1 3.4157 no 1_655
H25A O2 2.3869 no 1_655
H25A O3 3.1207 no 1_655
H25A C11 3.4463 no 2_545
H25A H3 3.1110 no 3_656
H25A H5C 3.2138 no 4_554
H25A H11B 3.2579 no 2_545
H25A H11C 2.9183 no 2_545
H25B O16 3.3694 no .
H25B O17 3.0877 no .
H25B O18 3.1032 no .
H25B C5 2.9931 no 4_554
H25B H5A 3.0292 no 4_554
H25B H5B 2.9518 no 4_554
H25B H5C 2.5122 no 4_554
H25C O12 2.9603 no .
H25C O17 3.0006 no .
H25C C11 3.5290 no 2_545
H25C H11B 3.5901 no 2_545
H25C H11C 2.6814 no 2_545
H25C H14C 2.8185 no 2_545
H26A O1 3.0734 no .
H26A O13 2.8361 no .
H26A O14 3.3820 no .
H26A O17 3.1340 no .
H26A H14B 3.5285 no 2_545
H26A H23A 3.5388 no 2_545
H26A H27C 3.4886 no .
H26B O1 3.0809 no .
H26B H23A 3.3892 no 2_545
H26C O8 3.4204 no 3_555
H26C O13 3.3936 no .
H26C C14 3.4601 no 2_545
H26C C24 3.0628 no 2_545
H26C H14A 2.9974 no 2_545
H26C H14B 3.1149 no 2_545
H26C H23A 2.0933 no 2_545
H26C H23B 3.5726 no 2_545
H26C H23C 3.5455 no 2_545
H27A O18 3.2540 no .
H27A C16 3.2865 no .
H27A C17 3.2665 no .
H27A C18 3.2614 no .
H27A C20 3.2196 no .
H27A C21 3.2184 no .
H27A C22 3.2766 no .
H27A C24 3.1423 no .
H27A H23A 3.3935 no .
H27A H23B 2.4501 no .
H27A H23C 3.1459 no .
H27B O6 2.7192 no 2_545
H27B C3 3.5010 no 3_656
H27B C20 3.5071 no .
H27B C25 3.3240 no 3_656
H27B H2 3.4016 no 3_656
H27B H3 3.2129 no 3_656
H27B H19 3.5855 no .
H27B H24A 3.0306 no 3_656
H27B H24B 2.9259 no 3_656
H27B H24C 3.4965 no 3_656
H27C O6 3.4533 no 2_545
H27C O27 3.2656 no .
H27C C17 3.4544 no .
H27C C18 3.0498 no .
H27C C20 3.2966 no .
H27C H14C 2.9363 no 2_545
H27C H19 3.5300 no .
H27C H26A 3.4886 no .
