#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:37:28 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180346 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/15/7201586.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_7201586
loop_
_publ_author_name
'Martin, Lee'
'Day, Peter'
'Barnett, Sarah A.'
'Tocher, Derek A.'
'Horton, Peter N.'
'Hursthouse, Mike B.'
_publ_section_title
;
 Magnetic molecular charge-transfer salts containing layers of water
 and tris(oxalato)ferrate(iii) anions
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              192
_journal_paper_doi               10.1039/b711325k
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C132 H126 Fe2 O39 S96'
_chemical_formula_weight         5525.79
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.66(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   36.017(10)
_cell_length_b                   30.880(10)
_cell_length_c                   36.183(15)
_cell_measurement_reflns_used    52912
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     40161(2)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Bruker-Nonius 95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1220
_diffrn_reflns_av_sigmaI/netI    0.0907
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            351252
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    1.213
_exptl_absorpt_correction_T_max  0.9531
_exptl_absorpt_correction_T_min  0.8485
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, G.M., 2003)'
_exptl_crystal_colour            'Opaque Dark Red'
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Slab
_exptl_crystal_F_000             22544
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.899
_refine_diff_density_min         -1.780
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4714
_refine_ls_number_reflns         45928
_refine_ls_number_restraints     9468
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.1574
_refine_ls_R_factor_gt           0.0842
_refine_ls_shift/su_max          0.163
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0722P)²+541.2045P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1898
_refine_ls_wR_factor_ref         0.2283
_reflns_number_gt                25470
_reflns_number_total             45928
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b711325k.txt
_cod_data_source_block           I
_cod_original_cell_volume        40161(23)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7201586
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.70927(15) 0.5728(2) -0.13588(14) 0.0188(11) Uani 0.923(1) 1 d PDU A 1
H1A H 0.7233 0.5802 -0.1577 0.023 Uiso 0.923(1) 1 calc PR A 1
H1B H 0.7050 0.5411 -0.1364 0.023 Uiso 0.923(1) 1 calc PR A 1
C2 C 0.67138(15) 0.5955(2) -0.13988(15) 0.0172(11) Uani 0.923(1) 1 d PDU A 1
H2A H 0.6595 0.5886 -0.1646 0.021 Uiso 0.923(1) 1 calc PR A 1
H2B H 0.6756 0.6272 -0.1390 0.021 Uiso 0.923(1) 1 calc PR A 1
C3 C 0.66821(14) 0.5747(2) -0.06555(13) 0.0166(11) Uani 0.923(1) 1 d PDU A 1
C4 C 0.70622(15) 0.5762(2) -0.06110(14) 0.0189(11) Uani 0.923(1) 1 d PDU A 1
C5 C 0.68444(18) 0.5608(3) 0.00442(14) 0.0191(10) Uani 0.923(1) 1 d PDU A 1
C6 C 0.68306(17) 0.5549(2) 0.04169(13) 0.0190(10) Uani 0.923(1) 1 d PDU A 1
C7 C 0.70034(15) 0.5509(2) 0.11198(13) 0.0194(11) Uani 0.923(1) 1 d PDU A 1
C8 C 0.66283(15) 0.5470(2) 0.10853(13) 0.0190(11) Uani 0.923(1) 1 d PDU A 1
C9 C 0.66093(16) 0.5475(2) 0.18508(15) 0.0220(11) Uani 0.923(1) 1 d PDU A 1
H9A H 0.6653 0.5787 0.1899 0.026 Uiso 0.923(1) 1 calc PR A 1
H9B H 0.6478 0.5357 0.2061 0.026 Uiso 0.923(1) 1 calc PR A 1
C10 C 0.69851(16) 0.5248(2) 0.18372(15) 0.0218(12) Uani 0.923(1) 1 d PDU A 1
H10A H 0.6944 0.4945 0.1755 0.026 Uiso 0.923(1) 1 calc PR A 1
H10B H 0.7108 0.5241 0.2090 0.026 Uiso 0.923(1) 1 calc PR A 1
S1 S 0.73742(4) 0.58572(5) -0.09495(4) 0.0215(3) Uani 0.923(1) 1 d PDU A 1
S2 S 0.63928(4) 0.58172(5) -0.10534(4) 0.0198(3) Uani 0.923(1) 1 d PDU A 1
S3 S 0.64470(4) 0.56101(6) -0.02589(4) 0.0216(3) Uani 0.923(1) 1 d PDU A 1
S4 S 0.72641(4) 0.56652(6) -0.01672(4) 0.0217(3) Uani 0.923(1) 1 d PDU A 1
S5 S 0.72355(4) 0.55467(5) 0.07091(4) 0.0200(3) Uani 0.923(1) 1 d PDU A 1
S6 S 0.64209(4) 0.54500(5) 0.06329(4) 0.0209(3) Uani 0.923(1) 1 d PDU A 1
S7 S 0.63134(4) 0.54167(6) 0.14327(4) 0.0240(4) Uani 0.923(1) 1 d PDU A 1
S8 S 0.72910(5) 0.55122(6) 0.15288(4) 0.0254(4) Uani 0.923(1) 1 d PDU A 1
C501 C 0.6967(8) 0.5579(8) -0.1398(4) 0.0183(18) Uani 0.077(1) 1 d PDU A 2
H50A H 0.7091 0.5539 -0.1632 0.022 Uiso 0.077(1) 1 calc PR A 2
H50B H 0.6744 0.5390 -0.1410 0.022 Uiso 0.077(1) 1 calc PR A 2
C502 C 0.6836(8) 0.6050(8) -0.1380(4) 0.0182(18) Uani 0.077(1) 1 d PDU A 2
H50C H 0.6689 0.6119 -0.1613 0.022 Uiso 0.077(1) 1 calc PR A 2
H50D H 0.7058 0.6240 -0.1367 0.022 Uiso 0.077(1) 1 calc PR A 2
C503 C 0.6775(14) 0.5882(16) -0.0635(4) 0.0181(17) Uani 0.077(1) 1 d PDU A 2
C504 C 0.7043(11) 0.5568(14) -0.0645(4) 0.0179(17) Uani 0.077(1) 1 d PDU A 2
C505 C 0.6883(19) 0.561(2) 0.0042(5) 0.0196(14) Uani 0.077(1) 1 d PDU A 2
C506 C 0.6876(15) 0.5551(17) 0.0416(4) 0.0193(14) Uani 0.077(1) 1 d PDU A 2
C507 C 0.6979(12) 0.5268(12) 0.1086(3) 0.0190(17) Uani 0.077(1) 1 d PDU A 2
C508 C 0.6749(12) 0.5613(11) 0.1109(3) 0.0193(17) Uani 0.077(1) 1 d PDU A 2
C509 C 0.6696(12) 0.5440(13) 0.1856(6) 0.0218(17) Uani 0.077(1) 1 d PDU A 2
H50E H 0.6661 0.5575 0.2099 0.026 Uiso 0.077(1) 1 calc PR A 2
H50F H 0.6544 0.5173 0.1839 0.026 Uiso 0.077(1) 1 calc PR A 2
C510 C 0.7105(11) 0.5318(10) 0.1835(5) 0.0227(17) Uani 0.077(1) 1 d PDU A 2
H51A H 0.7193 0.5174 0.2069 0.027 Uiso 0.077(1) 1 calc PR A 2
H51B H 0.7254 0.5585 0.1810 0.027 Uiso 0.077(1) 1 calc PR A 2
S501 S 0.7276(4) 0.5397(5) -0.1025(3) 0.0193(16) Uani 0.077(1) 1 d PDU A 2
S502 S 0.6559(4) 0.6179(5) -0.0996(3) 0.018(2) Uani 0.077(1) 1 d PDU A 2
S503 S 0.6591(4) 0.5974(5) -0.0202(3) 0.0209(16) Uani 0.077(1) 1 d PDU A 2
S504 S 0.7167(4) 0.5299(5) -0.0230(3) 0.0194(19) Uani 0.077(1) 1 d PDU A 2
S505 S 0.7115(4) 0.5127(5) 0.0645(3) 0.0181(19) Uani 0.077(1) 1 d PDU A 2
S506 S 0.6584(4) 0.5847(5) 0.0687(3) 0.0202(16) Uani 0.077(1) 1 d PDU A 2
S507 S 0.6529(4) 0.5808(5) 0.1495(3) 0.0200(16) Uani 0.077(1) 1 d PDU A 2
S508 S 0.7183(4) 0.4961(4) 0.1451(3) 0.015(3) Uani 0.077(1) 1 d PDU A 2
C11 C 0.74867(16) 0.6978(2) -0.12702(15) 0.0222(11) Uani 0.923(1) 1 d PDU A 1
H11A H 0.7620 0.7058 -0.1491 0.027 Uiso 0.923(1) 1 calc PR A 1
H11B H 0.7449 0.6660 -0.1276 0.027 Uiso 0.923(1) 1 calc PR A 1
C12 C 0.71050(15) 0.7201(2) -0.12940(16) 0.0235(12) Uani 0.923(1) 1 d PDU A 1
H12A H 0.6984 0.7148 -0.1543 0.028 Uiso 0.923(1) 1 calc PR A 1
H12B H 0.7144 0.7517 -0.1268 0.028 Uiso 0.923(1) 1 calc PR A 1
C13 C 0.70910(15) 0.6981(2) -0.05562(14) 0.0181(10) Uani 0.923(1) 1 d PDU A 1
C14 C 0.74623(15) 0.7007(2) -0.05158(14) 0.0184(11) Uani 0.923(1) 1 d PDU A 1
C15 C 0.72570(17) 0.6831(3) 0.01388(13) 0.0180(10) Uani 0.923(1) 1 d PDU A 1
C16 C 0.7240(2) 0.6757(3) 0.05103(14) 0.0184(11) Uani 0.923(1) 1 d PDU A 1
C17 C 0.74075(15) 0.6682(2) 0.12161(13) 0.0177(12) Uani 0.923(1) 1 d PDU A 1
C18 C 0.70321(14) 0.6666(2) 0.11768(13) 0.0173(11) Uani 0.923(1) 1 d PDU A 1
C19 C 0.70233(16) 0.6914(2) 0.18948(16) 0.0256(11) Uani 0.923(1) 1 d PDU A 1
H19A H 0.7073 0.7215 0.1816 0.031 Uiso 0.923(1) 1 calc PR A 1
H19B H 0.6889 0.6929 0.2125 0.031 Uiso 0.923(1) 1 calc PR A 1
C20 C 0.73921(16) 0.6684(2) 0.19779(15) 0.0251(12) Uani 0.923(1) 1 d PDU A 1
H20A H 0.7340 0.6380 0.2044 0.030 Uiso 0.923(1) 1 calc PR A 1
H20B H 0.7520 0.6822 0.2198 0.030 Uiso 0.923(1) 1 calc PR A 1
S11 S 0.77739(4) 0.71182(6) -0.08579(4) 0.0226(3) Uani 0.923(1) 1 d PDU A 1
S12 S 0.67924(4) 0.70283(6) -0.09530(4) 0.0221(3) Uani 0.923(1) 1 d PDU A 1
S13 S 0.68554(4) 0.68383(6) -0.01588(4) 0.0209(3) Uani 0.923(1) 1 d PDU A 1
S14 S 0.76724(4) 0.69116(5) -0.00721(4) 0.0210(3) Uani 0.923(1) 1 d PDU A 1
S15 S 0.76435(4) 0.67388(5) 0.08052(4) 0.0200(3) Uani 0.923(1) 1 d PDU A 1
S16 S 0.68256(4) 0.66838(5) 0.07232(4) 0.0201(3) Uani 0.923(1) 1 d PDU A 1
S17 S 0.67293(4) 0.66499(5) 0.15377(4) 0.0208(3) Uani 0.923(1) 1 d PDU A 1
S18 S 0.77038(4) 0.66831(6) 0.16138(4) 0.0225(4) Uani 0.923(1) 1 d PDU A 1
C511 C 0.7622(9) 0.7043(9) -0.1234(6) 0.0224(17) Uani 0.077(1) 1 d PDU A 2
H51C H 0.7776 0.7302 -0.1170 0.027 Uiso 0.077(1) 1 calc PR A 2
H51D H 0.7695 0.6935 -0.1476 0.027 Uiso 0.077(1) 1 calc PR A 2
C512 C 0.7212(9) 0.7180(8) -0.1273(4) 0.0226(17) Uani 0.077(1) 1 d PDU A 2
H51E H 0.7057 0.6917 -0.1315 0.027 Uiso 0.077(1) 1 calc PR A 2
H51F H 0.7173 0.7366 -0.1494 0.027 Uiso 0.077(1) 1 calc PR A 2
C513 C 0.7238(9) 0.7146(10) -0.0512(4) 0.0183(17) Uani 0.077(1) 1 d PDU A 2
C514 C 0.7492(13) 0.6830(14) -0.0513(5) 0.0183(17) Uani 0.077(1) 1 d PDU A 2
C515 C 0.7278(17) 0.684(2) 0.0156(5) 0.0184(16) Uani 0.077(1) 1 d PDU A 2
C516 C 0.725(2) 0.680(3) 0.0530(6) 0.0188(14) Uani 0.077(1) 1 d PDU A 2
C517 C 0.7354(14) 0.6550(17) 0.1216(3) 0.0179(17) Uani 0.077(1) 1 d PDU A 2
C518 C 0.7091(11) 0.6862(13) 0.1214(3) 0.0177(17) Uani 0.077(1) 1 d PDU A 2
C519 C 0.7226(9) 0.6954(12) 0.1956(6) 0.0247(19) Uani 0.077(1) 1 d PDU A 2
H51G H 0.7438 0.7144 0.1907 0.030 Uiso 0.077(1) 1 calc PR A 2
H51H H 0.7134 0.7039 0.2198 0.030 Uiso 0.077(1) 1 calc PR A 2
C520 C 0.7360(11) 0.6487(14) 0.1979(4) 0.024(2) Uani 0.077(1) 1 d PDU A 2
H52A H 0.7143 0.6299 0.2016 0.029 Uiso 0.077(1) 1 calc PR A 2
H52B H 0.7533 0.6458 0.2201 0.029 Uiso 0.077(1) 1 calc PR A 2
S511 S 0.7727(4) 0.6631(5) -0.0888(3) 0.020(2) Uani 0.077(1) 1 d PDU A 2
S512 S 0.7054(4) 0.7466(5) -0.0877(3) 0.020(2) Uani 0.077(1) 1 d PDU A 2
S513 S 0.6998(4) 0.7211(5) -0.0103(3) 0.0204(19) Uani 0.077(1) 1 d PDU A 2
S514 S 0.7578(4) 0.6538(5) -0.0099(3) 0.0193(19) Uani 0.077(1) 1 d PDU A 2
S515 S 0.7520(5) 0.6411(5) 0.0782(3) 0.0198(19) Uani 0.077(1) 1 d PDU A 2
S516 S 0.6946(4) 0.7089(5) 0.0784(3) 0.0207(19) Uani 0.077(1) 1 d PDU A 2
S517 S 0.6858(4) 0.7038(6) 0.1598(3) 0.0201(16) Uani 0.077(1) 1 d PDU A 2
S518 S 0.7587(4) 0.6291(5) 0.1589(3) 0.019(2) Uani 0.077(1) 1 d PDU A 2
C21 C 0.53891(18) 0.5697(2) -0.19873(16) 0.0321(13) Uani 0.923(1) 1 d PDU A 1
H21A H 0.5514 0.5973 -0.2045 0.038 Uiso 0.923(1) 1 calc PR A 1
H21B H 0.5407 0.5503 -0.2203 0.038 Uiso 0.923(1) 1 calc PR A 1
C22 C 0.49858(17) 0.5789(2) -0.19400(16) 0.0275(12) Uani 0.923(1) 1 d PDU A 1
H22A H 0.4863 0.5519 -0.1864 0.033 Uiso 0.923(1) 1 calc PR A 1
H22B H 0.4865 0.5879 -0.2181 0.033 Uiso 0.923(1) 1 calc PR A 1
C23 C 0.51352(15) 0.5951(2) -0.12124(13) 0.0188(11) Uani 0.923(1) 1 d PDU A 1
C24 C 0.54055(16) 0.5651(2) -0.12157(14) 0.0190(11) Uani 0.923(1) 1 d PDU A 1
C25 C 0.52482(15) 0.5720(3) -0.05292(14) 0.0166(10) Uani 0.923(1) 1 d PDU A 1
C26 C 0.52230(15) 0.5658(3) -0.01562(13) 0.0180(10) Uani 0.923(1) 1 d PDU A 1
C27 C 0.52833(17) 0.53611(18) 0.05116(14) 0.0190(11) Uani 0.923(1) 1 d PDU A 1
C28 C 0.50167(16) 0.56709(19) 0.05167(14) 0.0190(11) Uani 0.923(1) 1 d PDU A 1
C29 C 0.49363(15) 0.55144(19) 0.12649(15) 0.0181(10) Uani 0.923(1) 1 d PDU A 1
H29A H 0.4899 0.5672 0.1498 0.022 Uiso 0.923(1) 1 calc PR A 1
H29B H 0.4785 0.5247 0.1266 0.022 Uiso 0.923(1) 1 calc PR A 1
C30 C 0.53385(15) 0.5387(2) 0.12651(14) 0.0206(11) Uani 0.923(1) 1 d PDU A 1
H30A H 0.5409 0.5235 0.1500 0.025 Uiso 0.923(1) 1 calc PR A 1
H30B H 0.5491 0.5653 0.1258 0.025 Uiso 0.923(1) 1 calc PR A 1
S21 S 0.56361(5) 0.54543(5) -0.15928(4) 0.0217(3) Uani 0.923(1) 1 d PDU A 1
S22 S 0.49135(5) 0.62082(5) -0.15996(4) 0.0214(3) Uani 0.923(1) 1 d PDU A 1
S23 S 0.49713(4) 0.60930(5) -0.07792(4) 0.0197(3) Uani 0.923(1) 1 d PDU A 1
S24 S 0.55548(4) 0.54240(5) -0.07862(4) 0.0191(3) Uani 0.923(1) 1 d PDU A 1
S25 S 0.54964(5) 0.52795(5) 0.00954(4) 0.0223(3) Uani 0.923(1) 1 d PDU A 1
S26 S 0.49240(5) 0.59601(5) 0.01017(4) 0.0218(3) Uani 0.923(1) 1 d PDU A 1
S27 S 0.47613(5) 0.58494(5) 0.08788(4) 0.0217(3) Uani 0.923(1) 1 d PDU A 1
S28 S 0.54513(5) 0.50433(5) 0.08870(4) 0.0232(4) Uani 0.923(1) 1 d PDU A 1
C521 C 0.5458(5) 0.5805(11) -0.1950(4) 0.028(2) Uani 0.077(1) 1 d PDU A 2
H52C H 0.5592 0.5913 -0.2163 0.034 Uiso 0.077(1) 1 calc PR A 2
H52D H 0.5409 0.5493 -0.1992 0.034 Uiso 0.077(1) 1 calc PR A 2
C522 C 0.5093(4) 0.6038(6) -0.1945(3) 0.0271(16) Uani 0.077(1) 1 d PDU A 2
H52E H 0.4966 0.6024 -0.2196 0.033 Uiso 0.077(1) 1 calc PR A 2
H52F H 0.5141 0.6346 -0.1885 0.033 Uiso 0.077(1) 1 calc PR A 2
C523 C 0.5075(3) 0.5896(8) -0.1207(3) 0.0189(17) Uani 0.077(1) 1 d PDU A 2
C524 C 0.5449(3) 0.5874(14) -0.1181(3) 0.0190(17) Uani 0.077(1) 1 d PDU A 2
C525 C 0.5251(3) 0.572(3) -0.0517(6) 0.0180(16) Uani 0.077(1) 1 d PDU A 2
C526 C 0.5244(3) 0.564(3) -0.0143(4) 0.0190(14) Uani 0.077(1) 1 d PDU A 2
C527 C 0.5420(3) 0.554(2) 0.0556(4) 0.0191(17) Uani 0.077(1) 1 d PDU A 2
C528 C 0.5043(3) 0.5534(14) 0.0526(4) 0.0192(17) Uani 0.077(1) 1 d PDU A 2
C529 C 0.5048(5) 0.5159(8) 0.1220(6) 0.0203(18) Uani 0.077(1) 1 d PDU A 2
H52G H 0.4911 0.5137 0.1448 0.024 Uiso 0.077(1) 1 calc PR A 2
H52H H 0.5116 0.4861 0.1148 0.024 Uiso 0.077(1) 1 calc PR A 2
C530 C 0.5398(5) 0.5408(10) 0.1308(3) 0.020(2) Uani 0.077(1) 1 d PDU A 2
H53A H 0.5531 0.5269 0.1525 0.025 Uiso 0.077(1) 1 calc PR A 2
H53B H 0.5328 0.5703 0.1384 0.025 Uiso 0.077(1) 1 calc PR A 2
S521 S 0.5757(3) 0.5864(6) -0.1537(3) 0.0209(19) Uani 0.077(1) 1 d PDU A 2
S522 S 0.4787(3) 0.5815(6) -0.1614(3) 0.0237(17) Uani 0.077(1) 1 d PDU A 2
S523 S 0.4846(3) 0.5787(6) -0.0798(3) 0.0182(19) Uani 0.077(1) 1 d PDU A 2
S524 S 0.5664(3) 0.5811(6) -0.0733(3) 0.0190(19) Uani 0.077(1) 1 d PDU A 2
S525 S 0.5646(3) 0.5666(7) 0.0153(3) 0.0228(19) Uani 0.077(1) 1 d PDU A 2
S526 S 0.4831(3) 0.5593(6) 0.0077(3) 0.0216(19) Uani 0.077(1) 1 d PDU A 2
S527 S 0.4734(3) 0.5383(6) 0.0854(3) 0.0205(16) Uani 0.077(1) 1 d PDU A 2
S528 S 0.5716(3) 0.5457(6) 0.0951(3) 0.019(2) Uani 0.077(1) 1 d PDU A 2
C31 C 0.58444(16) 0.70950(19) -0.18400(15) 0.0173(11) Uani 0.923(1) 1 d PDU A 1
H31A H 0.6001 0.7354 -0.1790 0.021 Uiso 0.923(1) 1 calc PR A 1
H31B H 0.5899 0.6983 -0.2087 0.021 Uiso 0.923(1) 1 calc PR A 1
C32 C 0.54368(16) 0.72285(19) -0.18486(14) 0.0170(10) Uani 0.923(1) 1 d PDU A 1
H32A H 0.5281 0.6965 -0.1866 0.020 Uiso 0.923(1) 1 calc PR A 1
H32B H 0.5377 0.7403 -0.2074 0.020 Uiso 0.923(1) 1 calc PR A 1
C33 C 0.55193(16) 0.7223(2) -0.10910(14) 0.0179(10) Uani 0.923(1) 1 d PDU A 1
C34 C 0.57745(16) 0.69032(19) -0.11062(13) 0.0194(11) Uani 0.923(1) 1 d PDU A 1
C35 C 0.56438(16) 0.6974(2) -0.04109(13) 0.0191(10) Uani 0.923(1) 1 d PDU A 1
C36 C 0.56281(16) 0.6909(2) -0.00361(13) 0.0185(10) Uani 0.923(1) 1 d PDU A 1
C37 C 0.57263(16) 0.6634(2) 0.06362(13) 0.0203(11) Uani 0.923(1) 1 d PDU A 1
C38 C 0.54636(16) 0.6940(2) 0.06482(14) 0.0203(11) Uani 0.923(1) 1 d PDU A 1
C39 C 0.53531(16) 0.6701(2) 0.13588(15) 0.0222(11) Uani 0.923(1) 1 d PDU A 1
H39A H 0.5278 0.6797 0.1604 0.027 Uiso 0.923(1) 1 calc PR A 1
H39B H 0.5210 0.6436 0.1291 0.027 Uiso 0.923(1) 1 calc PR A 1
C40 C 0.57621(16) 0.6586(2) 0.13940(14) 0.0180(11) Uani 0.923(1) 1 d PDU A 1
H40A H 0.5807 0.6395 0.1612 0.022 Uiso 0.923(1) 1 calc PR A 1
H40B H 0.5907 0.6854 0.1442 0.022 Uiso 0.923(1) 1 calc PR A 1
S31 S 0.59697(5) 0.66888(5) -0.14971(4) 0.0214(3) Uani 0.923(1) 1 d PDU A 1
S32 S 0.53159(4) 0.75369(5) -0.14494(4) 0.0201(3) Uani 0.923(1) 1 d PDU A 1
S33 S 0.53812(4) 0.73689(5) -0.06491(4) 0.0201(3) Uani 0.923(1) 1 d PDU A 1
S34 S 0.59195(4) 0.66554(5) -0.06815(4) 0.0193(3) Uani 0.923(1) 1 d PDU A 1
S35 S 0.59013(4) 0.65238(5) 0.02030(4) 0.0209(3) Uani 0.923(1) 1 d PDU A 1
S36 S 0.53315(5) 0.72024(5) 0.02304(4) 0.0212(3) Uani 0.923(1) 1 d PDU A 1
S37 S 0.52258(4) 0.71136(5) 0.10281(4) 0.0212(3) Uani 0.923(1) 1 d PDU A 1
S38 S 0.59342(5) 0.63194(5) 0.09963(4) 0.0213(3) Uani 0.923(1) 1 d PDU A 1
C531 C 0.5875(5) 0.7293(10) -0.1804(6) 0.0172(18) Uani 0.077(1) 1 d PDU A 2
H53C H 0.5787 0.7584 -0.1734 0.021 Uiso 0.077(1) 1 calc PR A 2
H53D H 0.6011 0.7326 -0.2032 0.021 Uiso 0.077(1) 1 calc PR A 2
C532 C 0.5539(5) 0.7003(12) -0.1888(3) 0.0173(18) Uani 0.077(1) 1 d PDU A 2
H53E H 0.5628 0.6706 -0.1932 0.021 Uiso 0.077(1) 1 calc PR A 2
H53F H 0.5407 0.7105 -0.2120 0.021 Uiso 0.077(1) 1 calc PR A 2
C533 C 0.5508(3) 0.698(2) -0.1130(3) 0.0187(17) Uani 0.077(1) 1 d PDU A 2
C534 C 0.5884(3) 0.6987(12) -0.1093(3) 0.0191(17) Uani 0.077(1) 1 d PDU A 2
C535 C 0.5672(3) 0.694(2) -0.0423(3) 0.0190(14) Uani 0.077(1) 1 d PDU A 2
C536 C 0.5655(3) 0.6917(18) -0.0044(3) 0.0190(15) Uani 0.077(1) 1 d PDU A 2
C537 C 0.5812(3) 0.6688(9) 0.0633(3) 0.0206(14) Uani 0.077(1) 1 d PDU A 2
C538 C 0.5439(3) 0.6725(16) 0.0604(4) 0.0206(16) Uani 0.077(1) 1 d PDU A 2
C539 C 0.5397(5) 0.6659(10) 0.1359(3) 0.0203(17) Uani 0.077(1) 1 d PDU A 2
H53G H 0.5247 0.6797 0.1547 0.024 Uiso 0.077(1) 1 calc PR A 2
H53H H 0.5451 0.6360 0.1443 0.024 Uiso 0.077(1) 1 calc PR A 2
C540 C 0.5760(5) 0.6898(10) 0.1355(6) 0.0206(17) Uani 0.077(1) 1 d PDU A 2
H54A H 0.5877 0.6900 0.1610 0.025 Uiso 0.077(1) 1 calc PR A 2
H54B H 0.5707 0.7203 0.1285 0.025 Uiso 0.077(1) 1 calc PR A 2
S531 S 0.6192(3) 0.7092(6) -0.1438(3) 0.0209(19) Uani 0.077(1) 1 d PDU A 2
S532 S 0.5212(3) 0.6984(5) -0.1531(3) 0.016(2) Uani 0.077(1) 1 d PDU A 2
S533 S 0.5271(3) 0.6947(6) -0.0719(3) 0.0189(16) Uani 0.077(1) 1 d PDU A 2
S534 S 0.6084(3) 0.7033(6) -0.0635(3) 0.0191(19) Uani 0.077(1) 1 d PDU A 2
S535 S 0.6049(3) 0.6896(6) 0.0259(3) 0.0212(19) Uani 0.077(1) 1 d PDU A 2
S536 S 0.5236(3) 0.6838(6) 0.0160(3) 0.0205(16) Uani 0.077(1) 1 d PDU A 2
S537 S 0.5117(3) 0.6631(6) 0.0936(3) 0.0195(19) Uani 0.077(1) 1 d PDU A 2
S538 S 0.6094(3) 0.6688(6) 0.1050(3) 0.0194(19) Uani 0.077(1) 1 d PDU A 2
C41 C 0.62897(15) 0.8378(2) -0.16953(15) 0.0207(11) Uani 0.923(1) 1 d PDU A 1
H41A H 0.6417 0.8649 -0.1613 0.025 Uiso 0.923(1) 1 calc PR A 1
H41B H 0.6384 0.8296 -0.1937 0.025 Uiso 0.923(1) 1 calc PR A 1
C42 C 0.58752(15) 0.8466(2) -0.17493(14) 0.0198(11) Uani 0.923(1) 1 d PDU A 1
H42A H 0.5745 0.8189 -0.1804 0.024 Uiso 0.923(1) 1 calc PR A 1
H42B H 0.5829 0.8658 -0.1967 0.024 Uiso 0.923(1) 1 calc PR A 1
C43 C 0.59039(16) 0.84419(19) -0.09814(14) 0.0190(12) Uani 0.923(1) 1 d PDU A 1
C44 C 0.61796(16) 0.81451(19) -0.09846(13) 0.0184(11) Uani 0.923(1) 1 d PDU A 1
C45 C 0.60362(16) 0.8214(3) -0.02981(14) 0.0197(11) Uani 0.923(1) 1 d PDU A 1
C46 C 0.60220(16) 0.8146(2) 0.00743(14) 0.0196(11) Uani 0.923(1) 1 d PDU A 1
C47 C 0.61215(16) 0.78510(18) 0.07395(14) 0.0193(11) Uani 0.923(1) 1 d PDU A 1
C48 C 0.58528(16) 0.81524(18) 0.07574(13) 0.0181(11) Uani 0.923(1) 1 d PDU A 1
C49 C 0.57876(16) 0.7957(2) 0.14980(15) 0.0235(11) Uani 0.923(1) 1 d PDU A 1
H49A H 0.5749 0.8094 0.1740 0.028 Uiso 0.923(1) 1 calc PR A 1
H49B H 0.5637 0.7688 0.1483 0.028 Uiso 0.923(1) 1 calc PR A 1
C50 C 0.61948(16) 0.7832(2) 0.14915(15) 0.0235(11) Uani 0.923(1) 1 d PDU A 1
H50G H 0.6265 0.7663 0.1718 0.028 Uiso 0.923(1) 1 calc PR A 1
H50H H 0.6346 0.8100 0.1501 0.028 Uiso 0.923(1) 1 calc PR A 1
S41 S 0.64090(4) 0.79554(5) -0.13632(4) 0.0211(3) Uani 0.923(1) 1 d PDU A 1
S42 S 0.56775(4) 0.87182(5) -0.13509(4) 0.0211(3) Uani 0.923(1) 1 d PDU A 1
S43 S 0.57640(5) 0.85949(5) -0.05404(4) 0.0214(3) Uani 0.923(1) 1 d PDU A 1
S44 S 0.63505(5) 0.79338(6) -0.05559(4) 0.0225(4) Uani 0.923(1) 1 d PDU A 1
S45 S 0.63165(5) 0.77788(6) 0.03140(4) 0.0229(4) Uani 0.923(1) 1 d PDU A 1
S46 S 0.57281(5) 0.84358(5) 0.03490(4) 0.0221(3) Uani 0.923(1) 1 d PDU A 1
S47 S 0.56121(5) 0.83183(6) 0.11365(4) 0.0245(4) Uani 0.923(1) 1 d PDU A 1
S48 S 0.63128(5) 0.75226(5) 0.10981(4) 0.0226(3) Uani 0.923(1) 1 d PDU A 1
C541 C 0.6322(5) 0.8274(11) -0.1678(4) 0.0208(16) Uani 0.077(1) 1 d PDU A 2
H54C H 0.6469 0.8353 -0.1889 0.025 Uiso 0.077(1) 1 calc PR A 2
H54D H 0.6273 0.7959 -0.1693 0.025 Uiso 0.077(1) 1 calc PR A 2
C542 C 0.5953(5) 0.8512(14) -0.1715(5) 0.0204(17) Uani 0.077(1) 1 d PDU A 2
H54E H 0.5842 0.8474 -0.1970 0.025 Uiso 0.077(1) 1 calc PR A 2
H54F H 0.6000 0.8825 -0.1676 0.025 Uiso 0.077(1) 1 calc PR A 2
C543 C 0.5894(3) 0.828(2) -0.0979(4) 0.0188(17) Uani 0.077(1) 1 d PDU A 2
C544 C 0.6270(3) 0.8267(16) -0.0929(3) 0.0187(17) Uani 0.077(1) 1 d PDU A 2
C545 C 0.6036(3) 0.815(3) -0.0277(5) 0.0198(16) Uani 0.077(1) 1 d PDU A 2
C546 C 0.6016(3) 0.808(2) 0.0094(3) 0.0205(14) Uani 0.077(1) 1 d PDU A 2
C547 C 0.6168(3) 0.7993(17) 0.0798(3) 0.0187(17) Uani 0.077(1) 1 d PDU A 2
C548 C 0.5794(3) 0.8013(19) 0.0756(3) 0.0187(17) Uani 0.077(1) 1 d PDU A 2
C549 C 0.5744(3) 0.8045(7) 0.1514(4) 0.0239(16) Uani 0.077(1) 1 d PDU A 2
H54G H 0.5756 0.8363 0.1549 0.029 Uiso 0.077(1) 1 calc PR A 2
H54H H 0.5607 0.7926 0.1720 0.029 Uiso 0.077(1) 1 calc PR A 2
C550 C 0.6136(3) 0.7872(8) 0.1554(3) 0.0232(17) Uani 0.077(1) 1 d PDU A 2
H55A H 0.6118 0.7554 0.1576 0.028 Uiso 0.077(1) 1 calc PR A 2
H55B H 0.6250 0.7981 0.1792 0.028 Uiso 0.077(1) 1 calc PR A 2
S541 S 0.6595(3) 0.8385(6) -0.1253(3) 0.0216(19) Uani 0.077(1) 1 d PDU A 2
S542 S 0.5618(3) 0.8332(6) -0.1391(3) 0.0207(16) Uani 0.077(1) 1 d PDU A 2
S543 S 0.5645(3) 0.8187(6) -0.0582(3) 0.0194(16) Uani 0.077(1) 1 d PDU A 2
S544 S 0.6461(3) 0.8225(7) -0.0471(3) 0.0199(16) Uani 0.077(1) 1 d PDU A 2
S545 S 0.6409(3) 0.8090(6) 0.0401(3) 0.0196(19) Uani 0.077(1) 1 d PDU A 2
S546 S 0.5594(3) 0.8068(6) 0.0305(3) 0.0214(19) Uani 0.077(1) 1 d PDU A 2
S547 S 0.5470(3) 0.7942(6) 0.1090(3) 0.023(2) Uani 0.077(1) 1 d PDU A 2
S548 S 0.6450(3) 0.7984(6) 0.1209(3) 0.0208(16) Uani 0.077(1) 1 d PDU A 2
C51 C 0.67173(16) 0.9537(3) -0.15136(15) 0.0232(11) Uani 0.923(1) 1 d PDU A 1
H51I H 0.6862 0.9809 -0.1488 0.028 Uiso 0.923(1) 1 calc PR A 1
H51J H 0.6766 0.9408 -0.1756 0.028 Uiso 0.923(1) 1 calc PR A 1
C52 C 0.63073(17) 0.9647(2) -0.15135(15) 0.0238(12) Uani 0.923(1) 1 d PDU A 1
H52I H 0.6162 0.9375 -0.1517 0.029 Uiso 0.923(1) 1 calc PR A 1
H52J H 0.6233 0.9808 -0.1743 0.029 Uiso 0.923(1) 1 calc PR A 1
C53 C 0.63767(15) 0.96433(19) -0.07585(14) 0.0183(11) Uani 0.923(1) 1 d PDU A 1
C54 C 0.66467(16) 0.93439(19) -0.07727(14) 0.0180(11) Uani 0.923(1) 1 d PDU A 1
C55 C 0.64800(16) 0.9357(3) -0.00886(14) 0.0202(10) Uani 0.923(1) 1 d PDU A 1
C56 C 0.64616(16) 0.9290(3) 0.02827(13) 0.0192(10) Uani 0.923(1) 1 d PDU A 1
C57 C 0.65907(15) 0.90591(19) 0.09653(13) 0.0191(11) Uani 0.923(1) 1 d PDU A 1
C58 C 0.63216(16) 0.93573(19) 0.09687(14) 0.0189(11) Uani 0.923(1) 1 d PDU A 1
C59 C 0.62085(15) 0.91221(19) 0.16764(15) 0.0187(11) Uani 0.923(1) 1 d PDU A 1
H59A H 0.6116 0.9205 0.1919 0.022 Uiso 0.923(1) 1 calc PR A 1
H59B H 0.6076 0.8855 0.1593 0.022 Uiso 0.923(1) 1 calc PR A 1
C60 C 0.66214(15) 0.9022(2) 0.17311(15) 0.0183(11) Uani 0.923(1) 1 d PDU A 1
H60A H 0.6660 0.8822 0.1944 0.022 Uiso 0.923(1) 1 calc PR A 1
H60B H 0.6756 0.9294 0.1796 0.022 Uiso 0.923(1) 1 calc PR A 1
S51 S 0.68837(5) 0.91671(5) -0.11522(4) 0.0224(4) Uani 0.923(1) 1 d PDU A 1
S52 S 0.61867(5) 0.99706(5) -0.11165(4) 0.0237(4) Uani 0.923(1) 1 d PDU A 1
S53 S 0.61858(5) 0.97229(6) -0.03296(4) 0.0229(4) Uani 0.923(1) 1 d PDU A 1
S54 S 0.67704(5) 0.90629(5) -0.03615(4) 0.0220(3) Uani 0.923(1) 1 d PDU A 1
S55 S 0.67367(5) 0.89072(5) 0.05271(4) 0.0211(3) Uani 0.923(1) 1 d PDU A 1
S56 S 0.61515(5) 0.95685(6) 0.05433(4) 0.0220(4) Uani 0.923(1) 1 d PDU A 1
S57 S 0.60926(4) 0.95418(5) 0.13522(4) 0.0208(3) Uani 0.923(1) 1 d PDU A 1
S58 S 0.68256(4) 0.87842(5) 0.13378(4) 0.0210(3) Uani 0.923(1) 1 d PDU A 1
C551 C 0.6748(5) 0.954(2) -0.1518(3) 0.0233(17) Uani 0.077(1) 1 d PDU A 2
H55C H 0.6891 0.9664 -0.1717 0.028 Uiso 0.077(1) 1 calc PR A 2
H55D H 0.6691 0.9234 -0.1585 0.028 Uiso 0.077(1) 1 calc PR A 2
C552 C 0.6385(5) 0.9785(19) -0.1503(10) 0.0232(18) Uani 0.077(1) 1 d PDU A 2
H55E H 0.6268 0.9808 -0.1758 0.028 Uiso 0.077(1) 1 calc PR A 2
H55F H 0.6440 1.0082 -0.1414 0.028 Uiso 0.077(1) 1 calc PR A 2
C553 C 0.6338(3) 0.949(2) -0.0798(4) 0.0185(17) Uani 0.077(1) 1 d PDU A 2
C554 C 0.6712(3) 0.950(2) -0.0755(3) 0.0186(17) Uani 0.077(1) 1 d PDU A 2
C555 C 0.6494(3) 0.936(3) -0.0098(4) 0.0205(14) Uani 0.077(1) 1 d PDU A 2
C556 C 0.6471(3) 0.931(3) 0.0274(4) 0.0200(16) Uani 0.077(1) 1 d PDU A 2
C557 C 0.6616(3) 0.9195(17) 0.0976(3) 0.0193(17) Uani 0.077(1) 1 d PDU A 2
C558 C 0.6246(3) 0.9170(16) 0.0925(4) 0.0193(17) Uani 0.077(1) 1 d PDU A 2
C559 C 0.6210(4) 0.8969(11) 0.1656(4) 0.0185(18) Uani 0.077(1) 1 d PDU A 2
H55G H 0.6063 0.8987 0.1878 0.022 Uiso 0.077(1) 1 calc PR A 2
H55H H 0.6274 0.8660 0.1622 0.022 Uiso 0.077(1) 1 calc PR A 2
C560 C 0.6568(5) 0.9220(12) 0.1734(4) 0.0188(18) Uani 0.077(1) 1 d PDU A 2
H56A H 0.6684 0.9126 0.1976 0.023 Uiso 0.077(1) 1 calc PR A 2
H56B H 0.6507 0.9531 0.1754 0.023 Uiso 0.077(1) 1 calc PR A 2
S551 S 0.7039(3) 0.9543(6) -0.1091(3) 0.0205(19) Uani 0.077(1) 1 d PDU A 2
S552 S 0.6054(4) 0.9537(6) -0.1206(3) 0.0215(17) Uani 0.077(1) 1 d PDU A 2
S553 S 0.6096(3) 0.9419(7) -0.0396(3) 0.0215(19) Uani 0.077(1) 1 d PDU A 2
S554 S 0.6912(3) 0.9443(6) -0.0303(3) 0.0221(19) Uani 0.077(1) 1 d PDU A 2
S555 S 0.6863(3) 0.9327(6) 0.0584(3) 0.0194(19) Uani 0.077(1) 1 d PDU A 2
S556 S 0.6050(3) 0.9278(7) 0.0480(3) 0.0207(16) Uani 0.077(1) 1 d PDU A 2
S557 S 0.5922(3) 0.9137(6) 0.1266(3) 0.022(2) Uani 0.077(1) 1 d PDU A 2
S558 S 0.6903(3) 0.9157(6) 0.1389(3) 0.0200(19) Uani 0.077(1) 1 d PDU A 2
C61 C 0.38059(16) 0.5744(2) -0.16867(15) 0.0254(11) Uani 0.923(1) 1 d PDU A 1
H61A H 0.3950 0.5812 -0.1903 0.030 Uiso 0.923(1) 1 calc PR A 1
H61B H 0.3755 0.5429 -0.1691 0.030 Uiso 0.923(1) 1 calc PR A 1
C62 C 0.34386(16) 0.5984(2) -0.17261(15) 0.0238(12) Uani 0.923(1) 1 d PDU A 1
H62A H 0.3325 0.5934 -0.1979 0.029 Uiso 0.923(1) 1 calc PR A 1
H62B H 0.3489 0.6298 -0.1700 0.029 Uiso 0.923(1) 1 calc PR A 1
C63 C 0.33866(15) 0.5776(2) -0.09854(13) 0.0192(12) Uani 0.923(1) 1 d PDU A 1
C64 C 0.37603(15) 0.57927(19) -0.09376(14) 0.0186(11) Uani 0.923(1) 1 d PDU A 1
C65 C 0.35348(18) 0.5677(3) -0.02811(13) 0.0183(11) Uani 0.923(1) 1 d PDU A 1
C66 C 0.35140(18) 0.5621(3) 0.00924(14) 0.0183(10) Uani 0.923(1) 1 d PDU A 1
C67 C 0.36701(15) 0.5521(2) 0.07927(13) 0.0189(11) Uani 0.923(1) 1 d PDU A 1
C68 C 0.32926(15) 0.5510(2) 0.07486(13) 0.0188(11) Uani 0.923(1) 1 d PDU A 1
C69 C 0.32525(15) 0.5488(2) 0.15053(14) 0.0185(11) Uani 0.923(1) 1 d PDU A 1
H69A H 0.3310 0.5797 0.1552 0.022 Uiso 0.923(1) 1 calc PR A 1
H69B H 0.3110 0.5382 0.1712 0.022 Uiso 0.923(1) 1 calc PR A 1
C70 C 0.36152(15) 0.5238(2) 0.15050(15) 0.0186(11) Uani 0.923(1) 1 d PDU A 1
H70A H 0.3560 0.4936 0.1429 0.022 Uiso 0.923(1) 1 calc PR A 1
H70B H 0.3730 0.5231 0.1761 0.022 Uiso 0.923(1) 1 calc PR A 1
S61 S 0.40849(4) 0.58715(6) -0.12707(4) 0.0232(4) Uani 0.923(1) 1 d PDU A 1
S62 S 0.31023(4) 0.58306(6) -0.13936(4) 0.0230(4) Uani 0.923(1) 1 d PDU A 1
S63 S 0.31418(4) 0.56729(6) -0.05869(4) 0.0206(3) Uani 0.923(1) 1 d PDU A 1
S64 S 0.39571(4) 0.57333(6) -0.04856(4) 0.0218(3) Uani 0.923(1) 1 d PDU A 1
S65 S 0.39113(4) 0.55912(6) 0.03918(4) 0.0212(3) Uani 0.923(1) 1 d PDU A 1
S66 S 0.30943(4) 0.55539(6) 0.02969(4) 0.0219(3) Uani 0.923(1) 1 d PDU A 1
S67 S 0.29653(4) 0.54433(5) 0.10813(4) 0.0210(3) Uani 0.923(1) 1 d PDU A 1
S68 S 0.39481(4) 0.54623(5) 0.12018(4) 0.0214(3) Uani 0.923(1) 1 d PDU A 1
C561 C 0.3745(7) 0.5823(7) -0.1722(4) 0.0235(17) Uani 0.077(1) 1 d PDU A 2
H56C H 0.3883 0.6097 -0.1677 0.028 Uiso 0.077(1) 1 calc PR A 2
H56D H 0.3813 0.5709 -0.1965 0.028 Uiso 0.077(1) 1 calc PR A 2
C562 C 0.3332(8) 0.5921(10) -0.1746(4) 0.0232(17) Uani 0.077(1) 1 d PDU A 2
H56E H 0.3194 0.5644 -0.1772 0.028 Uiso 0.077(1) 1 calc PR A 2
H56F H 0.3271 0.6094 -0.1972 0.028 Uiso 0.077(1) 1 calc PR A 2
C563 C 0.3402(13) 0.5940(17) -0.0979(3) 0.0191(18) Uani 0.077(1) 1 d PDU A 2
C564 C 0.3688(12) 0.5659(15) -0.0984(3) 0.0192(18) Uani 0.077(1) 1 d PDU A 2
C565 C 0.3545(18) 0.572(2) -0.0294(5) 0.0193(14) Uani 0.077(1) 1 d PDU A 2
C566 C 0.3521(17) 0.564(2) 0.0076(5) 0.0186(16) Uani 0.077(1) 1 d PDU A 2
C567 C 0.3591(7) 0.5314(8) 0.0731(3) 0.0192(17) Uani 0.077(1) 1 d PDU A 2
C568 C 0.3347(13) 0.5648(15) 0.0757(5) 0.0191(17) Uani 0.077(1) 1 d PDU A 2
C569 C 0.3333(8) 0.5530(8) 0.1516(3) 0.0191(17) Uani 0.077(1) 1 d PDU A 2
H56G H 0.3319 0.5705 0.1743 0.023 Uiso 0.077(1) 1 calc PR A 2
H56H H 0.3190 0.5261 0.1550 0.023 Uiso 0.077(1) 1 calc PR A 2
C570 C 0.3736(8) 0.5410(9) 0.1475(5) 0.0196(17) Uani 0.077(1) 1 d PDU A 2
H57A H 0.3839 0.5283 0.1711 0.023 Uiso 0.077(1) 1 calc PR A 2
H57B H 0.3878 0.5677 0.1430 0.023 Uiso 0.077(1) 1 calc PR A 2
S561 S 0.3893(4) 0.5441(5) -0.1368(3) 0.0214(17) Uani 0.077(1) 1 d PDU A 2
S562 S 0.3169(5) 0.6213(6) -0.1349(3) 0.021(2) Uani 0.077(1) 1 d PDU A 2
S563 S 0.3265(4) 0.6098(5) -0.0538(3) 0.0189(19) Uani 0.077(1) 1 d PDU A 2
S564 S 0.3848(4) 0.5434(6) -0.0560(3) 0.020(2) Uani 0.077(1) 1 d PDU A 2
S565 S 0.3813(4) 0.5275(5) 0.0315(3) 0.0195(16) Uani 0.077(1) 1 d PDU A 2
S566 S 0.3234(4) 0.5939(5) 0.0351(3) 0.0208(19) Uani 0.077(1) 1 d PDU A 2
S567 S 0.3111(4) 0.5826(5) 0.1136(3) 0.019(2) Uani 0.077(1) 1 d PDU A 2
S568 S 0.3806(4) 0.5029(5) 0.1103(3) 0.020(2) Uani 0.077(1) 1 d PDU A 2
C71 C 0.42451(15) 0.7006(2) -0.15202(15) 0.0205(11) Uani 0.923(1) 1 d PDU A 1
H71A H 0.4386 0.7122 -0.1724 0.025 Uiso 0.923(1) 1 calc PR A 1
H71B H 0.4195 0.6696 -0.1573 0.025 Uiso 0.923(1) 1 calc PR A 1
C72 C 0.38735(15) 0.7245(2) -0.15205(15) 0.0187(11) Uani 0.923(1) 1 d PDU A 1
H72A H 0.3757 0.7245 -0.1776 0.022 Uiso 0.923(1) 1 calc PR A 1
H72B H 0.3922 0.7550 -0.1449 0.022 Uiso 0.923(1) 1 calc PR A 1
C73 C 0.38282(14) 0.6964(2) -0.08071(14) 0.0180(11) Uani 0.923(1) 1 d PDU A 1
C74 C 0.42071(14) 0.6977(2) -0.07664(13) 0.0171(12) Uani 0.923(1) 1 d PDU A 1
C75 C 0.3983(2) 0.6880(3) -0.01033(14) 0.0188(10) Uani 0.923(1) 1 d PDU A 1
C76 C 0.39634(17) 0.6821(3) 0.02692(14) 0.0189(10) Uani 0.923(1) 1 d PDU A 1
C77 C 0.41113(15) 0.6718(2) 0.09711(14) 0.0193(11) Uani 0.923(1) 1 d PDU A 1
C78 C 0.37354(14) 0.6703(2) 0.09227(14) 0.0176(11) Uani 0.923(1) 1 d PDU A 1
C79 C 0.36920(17) 0.6734(2) 0.16708(16) 0.0298(12) Uani 0.923(1) 1 d PDU A 1
H79A H 0.3740 0.7050 0.1681 0.036 Uiso 0.923(1) 1 calc PR A 1
H79B H 0.3548 0.6660 0.1886 0.036 Uiso 0.923(1) 1 calc PR A 1
C80 C 0.40591(17) 0.6502(3) 0.17094(16) 0.0299(12) Uani 0.923(1) 1 d PDU A 1
H80A H 0.4012 0.6187 0.1684 0.036 Uiso 0.923(1) 1 calc PR A 1
H80B H 0.4172 0.6553 0.1962 0.036 Uiso 0.923(1) 1 calc PR A 1
S71 S 0.45311(4) 0.70463(6) -0.10965(4) 0.0221(3) Uani 0.923(1) 1 d PDU A 1
S72 S 0.35487(4) 0.70216(6) -0.12163(4) 0.0218(3) Uani 0.923(1) 1 d PDU A 1
S73 S 0.35883(4) 0.69053(6) -0.04035(4) 0.0205(3) Uani 0.923(1) 1 d PDU A 1
S74 S 0.44042(4) 0.69457(6) -0.03106(4) 0.0213(3) Uani 0.923(1) 1 d PDU A 1
S75 S 0.43548(4) 0.68249(5) 0.05757(4) 0.0201(3) Uani 0.923(1) 1 d PDU A 1
S76 S 0.35404(4) 0.67645(6) 0.04705(4) 0.0212(3) Uani 0.923(1) 1 d PDU A 1
S77 S 0.34077(4) 0.66158(6) 0.12509(4) 0.0242(4) Uani 0.923(1) 1 d PDU A 1
S78 S 0.43876(4) 0.66567(6) 0.13834(4) 0.0239(4) Uani 0.923(1) 1 d PDU A 1
C571 C 0.4137(7) 0.6939(7) -0.1522(3) 0.0201(18) Uani 0.077(1) 1 d PDU A 2
H57C H 0.4294 0.6941 -0.1736 0.024 Uiso 0.077(1) 1 calc PR A 2
H57D H 0.3910 0.6769 -0.1594 0.024 Uiso 0.077(1) 1 calc PR A 2
C572 C 0.4020(5) 0.7404(6) -0.1445(4) 0.0202(18) Uani 0.077(1) 1 d PDU A 2
H57E H 0.3921 0.7535 -0.1680 0.024 Uiso 0.077(1) 1 calc PR A 2
H57F H 0.4245 0.7570 -0.1359 0.024 Uiso 0.077(1) 1 calc PR A 2
C573 C 0.3859(11) 0.7124(13) -0.0753(5) 0.0177(17) Uani 0.077(1) 1 d PDU A 2
C574 C 0.4141(15) 0.6832(19) -0.0769(5) 0.0177(17) Uani 0.077(1) 1 d PDU A 2
C575 C 0.397(3) 0.685(4) -0.0082(7) 0.0193(16) Uani 0.077(1) 1 d PDU A 2
C576 C 0.3964(16) 0.679(2) 0.0292(4) 0.0197(12) Uani 0.077(1) 1 d PDU A 2
C577 C 0.4112(12) 0.6572(15) 0.0973(3) 0.0185(17) Uani 0.077(1) 1 d PDU A 2
C578 C 0.3840(7) 0.6875(9) 0.0981(3) 0.0182(17) Uani 0.077(1) 1 d PDU A 2
C579 C 0.3679(7) 0.6560(10) 0.1653(8) 0.0289(18) Uani 0.077(1) 1 d PDU A 2
H57G H 0.3564 0.6611 0.1891 0.035 Uiso 0.077(1) 1 calc PR A 2
H57H H 0.3557 0.6303 0.1536 0.035 Uiso 0.077(1) 1 calc PR A 2
C580 C 0.4084(8) 0.6461(11) 0.1733(3) 0.0290(18) Uani 0.077(1) 1 d PDU A 2
H58A H 0.4106 0.6232 0.1925 0.035 Uiso 0.077(1) 1 calc PR A 2
H58B H 0.4208 0.6724 0.1839 0.035 Uiso 0.077(1) 1 calc PR A 2
S571 S 0.4385(4) 0.6669(5) -0.1143(3) 0.021(2) Uani 0.077(1) 1 d PDU A 2
S572 S 0.3679(4) 0.7462(5) -0.1108(3) 0.020(2) Uani 0.077(1) 1 d PDU A 2
S573 S 0.3674(4) 0.7204(6) -0.0322(3) 0.0198(16) Uani 0.077(1) 1 d PDU A 2
S574 S 0.4282(4) 0.6572(5) -0.0352(3) 0.0217(19) Uani 0.077(1) 1 d PDU A 2
S575 S 0.4244(4) 0.6413(5) 0.0534(3) 0.021(2) Uani 0.077(1) 1 d PDU A 2
S576 S 0.3646(4) 0.7056(6) 0.0553(3) 0.021(2) Uani 0.077(1) 1 d PDU A 2
S577 S 0.3582(5) 0.7025(6) 0.1354(3) 0.0260(17) Uani 0.077(1) 1 d PDU A 2
S578 S 0.4330(4) 0.6288(6) 0.1345(3) 0.021(2) Uani 0.077(1) 1 d PDU A 2
C81 C 0.45849(15) 0.82170(19) -0.13659(14) 0.0177(10) Uani 0.923(1) 1 d PDU A 1
H81A H 0.4723 0.8279 -0.1588 0.021 Uiso 0.923(1) 1 calc PR A 1
H81B H 0.4536 0.7902 -0.1362 0.021 Uiso 0.923(1) 1 calc PR A 1
C82 C 0.42155(15) 0.84529(19) -0.14029(15) 0.0185(11) Uani 0.923(1) 1 d PDU A 1
H82A H 0.4096 0.8392 -0.1652 0.022 Uiso 0.923(1) 1 calc PR A 1
H82B H 0.4264 0.8768 -0.1388 0.022 Uiso 0.923(1) 1 calc PR A 1
C83 C 0.41865(15) 0.8249(2) -0.06626(14) 0.0210(11) Uani 0.923(1) 1 d PDU A 1
C84 C 0.45595(14) 0.8264(2) -0.06220(14) 0.0189(11) Uani 0.923(1) 1 d PDU A 1
C85 C 0.43434(16) 0.8109(2) 0.00364(13) 0.0192(10) Uani 0.923(1) 1 d PDU A 1
C86 C 0.43317(18) 0.8042(3) 0.04081(13) 0.0194(10) Uani 0.923(1) 1 d PDU A 1
C87 C 0.44976(15) 0.7998(2) 0.11122(14) 0.0210(11) Uani 0.923(1) 1 d PDU A 1
C88 C 0.41264(15) 0.7960(2) 0.10763(14) 0.0201(11) Uani 0.923(1) 1 d PDU A 1
C89 C 0.40982(16) 0.7950(2) 0.18371(15) 0.0226(11) Uani 0.923(1) 1 d PDU A 1
H89A H 0.4133 0.8262 0.1890 0.027 Uiso 0.923(1) 1 calc PR A 1
H89B H 0.3968 0.7822 0.2044 0.027 Uiso 0.923(1) 1 calc PR A 1
C90 C 0.44825(16) 0.7737(2) 0.18270(16) 0.0232(11) Uani 0.923(1) 1 d PDU A 1
H90A H 0.4449 0.7431 0.1750 0.028 Uiso 0.923(1) 1 calc PR A 1
H90B H 0.4604 0.7739 0.2080 0.028 Uiso 0.923(1) 1 calc PR A 1
S81 S 0.48748(4) 0.83584(5) -0.09588(4) 0.0216(3) Uani 0.923(1) 1 d PDU A 1
S82 S 0.38923(4) 0.83137(5) -0.10612(4) 0.0211(3) Uani 0.923(1) 1 d PDU A 1
S83 S 0.39472(4) 0.81117(5) -0.02675(4) 0.0215(3) Uani 0.923(1) 1 d PDU A 1
S84 S 0.47644(4) 0.81709(6) -0.01748(4) 0.0220(3) Uani 0.923(1) 1 d PDU A 1
S85 S 0.47324(4) 0.80478(5) 0.07029(4) 0.0209(3) Uani 0.923(1) 1 d PDU A 1
S86 S 0.39191(4) 0.79497(5) 0.06212(4) 0.0209(3) Uani 0.923(1) 1 d PDU A 1
S87 S 0.38054(5) 0.78924(6) 0.14172(4) 0.0249(4) Uani 0.923(1) 1 d PDU A 1
S88 S 0.47851(5) 0.79950(6) 0.15215(4) 0.0255(4) Uani 0.923(1) 1 d PDU A 1
C581 C 0.4728(4) 0.8410(5) -0.1234(3) 0.0197(17) Uani 0.077(1) 1 d PDU A 2
H58C H 0.4839 0.8623 -0.1055 0.024 Uiso 0.077(1) 1 calc PR A 2
H58D H 0.4881 0.8407 -0.1452 0.024 Uiso 0.077(1) 1 calc PR A 2
C582 C 0.4339(5) 0.8559(7) -0.1358(3) 0.0185(17) Uani 0.077(1) 1 d PDU A 2
H58E H 0.4221 0.8334 -0.1522 0.022 Uiso 0.077(1) 1 calc PR A 2
H58F H 0.4358 0.8826 -0.1506 0.022 Uiso 0.077(1) 1 calc PR A 2
C583 C 0.4224(8) 0.8321(10) -0.0639(3) 0.0203(17) Uani 0.077(1) 1 d PDU A 2
C584 C 0.4472(5) 0.7997(6) -0.0653(3) 0.0204(17) Uani 0.077(1) 1 d PDU A 2
C585 C 0.4377(13) 0.8109(16) 0.0047(4) 0.0202(14) Uani 0.077(1) 1 d PDU A 2
C586 C 0.4349(17) 0.8028(19) 0.0415(4) 0.0200(14) Uani 0.077(1) 1 d PDU A 2
C587 C 0.4499(9) 0.7790(9) 0.1091(3) 0.0205(17) Uani 0.077(1) 1 d PDU A 2
C588 C 0.4238(16) 0.8097(17) 0.1111(4) 0.0203(17) Uani 0.077(1) 1 d PDU A 2
C589 C 0.4229(11) 0.7974(11) 0.1868(3) 0.0219(18) Uani 0.077(1) 1 d PDU A 2
H58G H 0.4462 0.8117 0.1965 0.026 Uiso 0.077(1) 1 calc PR A 2
H58H H 0.4058 0.7967 0.2072 0.026 Uiso 0.077(1) 1 calc PR A 2
C590 C 0.4321(9) 0.7507(9) 0.1764(8) 0.0225(18) Uani 0.077(1) 1 d PDU A 2
H59C H 0.4093 0.7369 0.1651 0.027 Uiso 0.077(1) 1 calc PR A 2
H59D H 0.4396 0.7345 0.1993 0.027 Uiso 0.077(1) 1 calc PR A 2
S581 S 0.4749(4) 0.7881(5) -0.1022(3) 0.0194(19) Uani 0.077(1) 1 d PDU A 2
S582 S 0.4040(4) 0.8664(5) -0.0988(3) 0.020(2) Uani 0.077(1) 1 d PDU A 2
S583 S 0.4085(4) 0.8474(5) -0.0198(3) 0.0202(16) Uani 0.077(1) 1 d PDU A 2
S584 S 0.4663(4) 0.7801(5) -0.0225(3) 0.023(2) Uani 0.077(1) 1 d PDU A 2
S585 S 0.4615(5) 0.7630(5) 0.0646(3) 0.021(2) Uani 0.077(1) 1 d PDU A 2
S586 S 0.4075(4) 0.8341(5) 0.0690(3) 0.0198(16) Uani 0.077(1) 1 d PDU A 2
S587 S 0.4021(5) 0.8298(5) 0.1497(3) 0.0218(17) Uani 0.077(1) 1 d PDU A 2
S588 S 0.4683(4) 0.7458(4) 0.1450(3) 0.010(3) Uani 0.077(1) 1 d PDU A 2
C91 C 0.49873(16) 0.9479(2) -0.12733(15) 0.0201(11) Uani 0.923(1) 1 d PDU A 1
H91A H 0.5121 0.9559 -0.1494 0.024 Uiso 0.923(1) 1 calc PR A 1
H91B H 0.4948 0.9162 -0.1280 0.024 Uiso 0.923(1) 1 calc PR A 1
C92 C 0.46080(15) 0.9705(2) -0.12940(15) 0.0204(11) Uani 0.923(1) 1 d PDU A 1
H92A H 0.4487 0.9656 -0.1544 0.024 Uiso 0.923(1) 1 calc PR A 1
H92B H 0.4649 1.0020 -0.1265 0.024 Uiso 0.923(1) 1 calc PR A 1
C93 C 0.45900(15) 0.9479(2) -0.05574(13) 0.0185(10) Uani 0.923(1) 1 d PDU A 1
C94 C 0.49639(15) 0.9505(2) -0.05207(14) 0.0196(10) Uani 0.923(1) 1 d PDU A 1
C95 C 0.47570(17) 0.9333(3) 0.01356(14) 0.0185(10) Uani 0.923(1) 1 d PDU A 1
C96 C 0.47448(17) 0.9258(2) 0.05085(13) 0.0178(10) Uani 0.923(1) 1 d PDU A 1
C97 C 0.49164(14) 0.9168(2) 0.12074(13) 0.0183(12) Uani 0.923(1) 1 d PDU A 1
C98 C 0.45428(14) 0.9162(2) 0.11760(14) 0.0180(11) Uani 0.923(1) 1 d PDU A 1
C99 C 0.45477(17) 0.9377(2) 0.18998(17) 0.0307(12) Uani 0.923(1) 1 d PDU A 1
H99A H 0.4598 0.9682 0.1833 0.037 Uiso 0.923(1) 1 calc PR A 1
H99B H 0.4417 0.9381 0.2132 0.037 Uiso 0.923(1) 1 calc PR A 1
C100 C 0.49137(16) 0.9146(2) 0.19700(16) 0.0302(13) Uani 0.923(1) 1 d PDU A 1
H10C H 0.4861 0.8840 0.2029 0.036 Uiso 0.923(1) 1 calc PR A 1
H10D H 0.5045 0.9275 0.2192 0.036 Uiso 0.923(1) 1 calc PR A 1
S91 S 0.52745(4) 0.96159(6) -0.08631(4) 0.0242(4) Uani 0.923(1) 1 d PDU A 1
S92 S 0.42934(4) 0.95323(6) -0.09563(4) 0.0217(3) Uani 0.923(1) 1 d PDU A 1
S93 S 0.43575(4) 0.93463(6) -0.01620(4) 0.0215(3) Uani 0.923(1) 1 d PDU A 1
S94 S 0.51753(4) 0.94130(6) -0.00766(4) 0.0216(3) Uani 0.923(1) 1 d PDU A 1
S95 S 0.51493(4) 0.92306(6) 0.07985(4) 0.0208(3) Uani 0.923(1) 1 d PDU A 1
S96 S 0.43308(4) 0.91893(5) 0.07230(4) 0.0199(3) Uani 0.923(1) 1 d PDU A 1
S97 S 0.42431(4) 0.91415(6) 0.15388(4) 0.0223(3) Uani 0.923(1) 1 d PDU A 1
S98 S 0.52194(4) 0.91546(6) 0.16046(4) 0.0247(4) Uani 0.923(1) 1 d PDU A 1
C591 C 0.5148(7) 0.9579(9) -0.1216(5) 0.0220(17) Uani 0.077(1) 1 d PDU A 2
H59E H 0.5285 0.9849 -0.1150 0.026 Uiso 0.077(1) 1 calc PR A 2
H59F H 0.5231 0.9479 -0.1457 0.026 Uiso 0.077(1) 1 calc PR A 2
C592 C 0.4732(7) 0.9683(8) -0.1262(4) 0.0207(17) Uani 0.077(1) 1 d PDU A 2
H59G H 0.4593 0.9408 -0.1301 0.025 Uiso 0.077(1) 1 calc PR A 2
H59H H 0.4685 0.9863 -0.1486 0.025 Uiso 0.077(1) 1 calc PR A 2
C593 C 0.4743(10) 0.9655(11) -0.0502(4) 0.0190(16) Uani 0.077(1) 1 d PDU A 2
C594 C 0.5017(10) 0.9357(12) -0.0500(5) 0.0197(14) Uani 0.077(1) 1 d PDU A 2
C595 C 0.4781(16) 0.934(2) 0.0160(6) 0.0183(16) Uani 0.077(1) 1 d PDU A 2
C596 C 0.4740(16) 0.927(2) 0.0530(5) 0.0185(14) Uani 0.077(1) 1 d PDU A 2
C597 C 0.4852(13) 0.9038(15) 0.1214(3) 0.0181(17) Uani 0.077(1) 1 d PDU A 2
C598 C 0.4599(10) 0.9359(13) 0.1217(3) 0.0180(17) Uani 0.077(1) 1 d PDU A 2
C599 C 0.4717(9) 0.9422(12) 0.1961(5) 0.0298(19) Uani 0.077(1) 1 d PDU A 2
H59I H 0.4934 0.9612 0.1928 0.036 Uiso 0.077(1) 1 calc PR A 2
H59J H 0.4618 0.9496 0.2202 0.036 Uiso 0.077(1) 1 calc PR A 2
C600 C 0.4847(11) 0.8958(13) 0.1973(4) 0.0294(19) Uani 0.077(1) 1 d PDU A 2
H60C H 0.4627 0.8770 0.1996 0.035 Uiso 0.077(1) 1 calc PR A 2
H60D H 0.5012 0.8918 0.2200 0.035 Uiso 0.077(1) 1 calc PR A 2
S591 S 0.5267(4) 0.9175(5) -0.0871(3) 0.023(2) Uani 0.077(1) 1 d PDU A 2
S592 S 0.4552(4) 0.9962(5) -0.0874(3) 0.022(2) Uani 0.077(1) 1 d PDU A 2
S593 S 0.4512(4) 0.9720(5) -0.0094(3) 0.0195(16) Uani 0.077(1) 1 d PDU A 2
S594 S 0.5080(5) 0.9035(5) -0.0099(3) 0.023(2) Uani 0.077(1) 1 d PDU A 2
S595 S 0.5021(4) 0.8900(5) 0.0785(3) 0.0197(19) Uani 0.077(1) 1 d PDU A 2
S596 S 0.4431(4) 0.9560(5) 0.0781(3) 0.0184(19) Uani 0.077(1) 1 d PDU A 2
S597 S 0.4365(4) 0.9540(6) 0.1598(3) 0.0251(17) Uani 0.077(1) 1 d PDU A 2
S598 S 0.5087(4) 0.8777(6) 0.1589(3) 0.021(2) Uani 0.077(1) 1 d PDU A 2
C101 C 0.29101(18) 0.8237(2) -0.19761(16) 0.0290(13) Uani 0.923(1) 1 d PDU A 1
H10E H 0.3039 0.8517 -0.2007 0.035 Uiso 0.923(1) 1 calc PR A 1
H10F H 0.2940 0.8064 -0.2203 0.035 Uiso 0.923(1) 1 calc PR A 1
C102 C 0.25010(17) 0.8325(2) -0.19439(16) 0.0254(12) Uani 0.923(1) 1 d PDU A 1
H10G H 0.2375 0.8050 -0.1885 0.031 Uiso 0.923(1) 1 calc PR A 1
H10H H 0.2392 0.8429 -0.2186 0.031 Uiso 0.923(1) 1 calc PR A 1
C103 C 0.26349(15) 0.84639(18) -0.12082(13) 0.0173(11) Uani 0.923(1) 1 d PDU A
1
C104 C 0.29053(16) 0.81614(19) -0.12132(14) 0.0178(11) Uani 0.923(1) 1 d PDU A
1
C105 C 0.27495(15) 0.8222(3) -0.05255(13) 0.0180(10) Uani 0.923(1) 1 d PDU A 1
C106 C 0.27261(15) 0.8157(3) -0.01542(13) 0.0180(10) Uani 0.923(1) 1 d PDU A 1
C107 C 0.27813(17) 0.78572(19) 0.05116(14) 0.0192(11) Uani 0.923(1) 1 d PDU A 1
C108 C 0.25219(16) 0.8171(2) 0.05172(14) 0.0190(11) Uani 0.923(1) 1 d PDU A 1
C109 C 0.24384(16) 0.8012(2) 0.12674(15) 0.0199(11) Uani 0.923(1) 1 d PDU A 1
H10I H 0.2406 0.8170 0.1501 0.024 Uiso 0.923(1) 1 calc PR A 1
H10J H 0.2283 0.7748 0.1271 0.024 Uiso 0.923(1) 1 calc PR A 1
C110 C 0.28430(16) 0.7875(2) 0.12616(15) 0.0207(11) Uani 0.923(1) 1 d PDU A 1
H11C H 0.2915 0.7722 0.1496 0.025 Uiso 0.923(1) 1 calc PR A 1
H11D H 0.2999 0.8138 0.1253 0.025 Uiso 0.923(1) 1 calc PR A 1
S101 S 0.31341(4) 0.79571(5) -0.15916(4) 0.0218(3) Uani 0.923(1) 1 d PDU A 1
S102 S 0.24137(4) 0.87219(5) -0.15914(4) 0.0201(3) Uani 0.923(1) 1 d PDU A 1
S103 S 0.24792(4) 0.86029(5) -0.07724(4) 0.0196(3) Uani 0.923(1) 1 d PDU A 1
S104 S 0.30549(4) 0.79268(5) -0.07853(4) 0.0191(3) Uani 0.923(1) 1 d PDU A 1
S105 S 0.29940(5) 0.77764(5) 0.00958(4) 0.0216(3) Uani 0.923(1) 1 d PDU A 1
S106 S 0.24296(5) 0.84643(5) 0.01069(4) 0.0217(3) Uani 0.923(1) 1 d PDU A 1
S107 S 0.22653(5) 0.83502(5) 0.08824(4) 0.0223(4) Uani 0.923(1) 1 d PDU A 1
S108 S 0.29442(5) 0.75313(5) 0.08824(4) 0.0231(4) Uani 0.923(1) 1 d PDU A 1
C601 C 0.2976(5) 0.8415(17) -0.1933(4) 0.027(2) Uani 0.077(1) 1 d PDU A 2
H60E H 0.2908 0.8724 -0.1964 0.032 Uiso 0.077(1) 1 calc PR A 2
H60F H 0.3117 0.8330 -0.2148 0.032 Uiso 0.077(1) 1 calc PR A 2
C602 C 0.2623(5) 0.8150(14) -0.1939(6) 0.0271(19) Uani 0.077(1) 1 d PDU A 2
H60G H 0.2688 0.7845 -0.1881 0.032 Uiso 0.077(1) 1 calc PR A 2
H60H H 0.2501 0.8159 -0.2191 0.032 Uiso 0.077(1) 1 calc PR A 2
C603 C 0.2584(3) 0.8305(12) -0.1205(3) 0.0173(17) Uani 0.077(1) 1 d PDU A 2
C604 C 0.2958(3) 0.8344(19) -0.1171(3) 0.0177(17) Uani 0.077(1) 1 d PDU A 2
C605 C 0.2755(3) 0.821(3) -0.0505(4) 0.0184(15) Uani 0.077(1) 1 d PDU A 2
C606 C 0.2747(3) 0.814(3) -0.0133(4) 0.0192(14) Uani 0.077(1) 1 d PDU A 2
C607 C 0.2916(3) 0.803(2) 0.0563(4) 0.0195(17) Uani 0.077(1) 1 d PDU A 2
C608 C 0.2542(4) 0.800(2) 0.0528(5) 0.0196(17) Uani 0.077(1) 1 d PDU A 2
C609 C 0.2533(5) 0.7753(12) 0.1265(5) 0.0207(18) Uani 0.077(1) 1 d PDU A 2
H60I H 0.2390 0.7786 0.1488 0.025 Uiso 0.077(1) 1 calc PR A 2
H60J H 0.2613 0.7447 0.1254 0.025 Uiso 0.077(1) 1 calc PR A 2
C610 C 0.2877(5) 0.8036(12) 0.1311(4) 0.0205(18) Uani 0.077(1) 1 d PDU A 2
H61C H 0.3005 0.7973 0.1556 0.025 Uiso 0.077(1) 1 calc PR A 2
H61D H 0.2797 0.8342 0.1313 0.025 Uiso 0.077(1) 1 calc PR A 2
S601 S 0.3274(3) 0.8359(6) -0.1522(3) 0.0203(19) Uani 0.077(1) 1 d PDU A 2
S602 S 0.2299(3) 0.8341(6) -0.1613(3) 0.0206(17) Uani 0.077(1) 1 d PDU A 2
S603 S 0.2353(3) 0.8270(6) -0.0792(3) 0.0174(16) Uani 0.077(1) 1 d PDU A 2
S604 S 0.3170(3) 0.8303(6) -0.0719(3) 0.0201(19) Uani 0.077(1) 1 d PDU A 2
S605 S 0.3146(3) 0.8154(6) 0.0165(3) 0.0205(19) Uani 0.077(1) 1 d PDU A 2
S606 S 0.2329(3) 0.8094(6) 0.0086(3) 0.0206(16) Uani 0.077(1) 1 d PDU A 2
S607 S 0.2226(3) 0.7867(6) 0.0858(3) 0.0206(16) Uani 0.077(1) 1 d PDU A 2
S608 S 0.3206(3) 0.7973(6) 0.0966(3) 0.021(2) Uani 0.077(1) 1 d PDU A 2
C111 C 0.33449(16) 0.9602(2) -0.18344(15) 0.0194(11) Uani 0.923(1) 1 d PDU A 1
H11E H 0.3500 0.9863 -0.1784 0.023 Uiso 0.923(1) 1 calc PR A 1
H11F H 0.3400 0.9492 -0.2082 0.023 Uiso 0.923(1) 1 calc PR A 1
C112 C 0.29401(17) 0.9729(2) -0.18405(14) 0.0216(11) Uani 0.923(1) 1 d PDU A 1
H11G H 0.2787 0.9463 -0.1858 0.026 Uiso 0.923(1) 1 calc PR A 1
H11H H 0.2878 0.9903 -0.2066 0.026 Uiso 0.923(1) 1 calc PR A 1
C113 C 0.30242(16) 0.97262(19) -0.10811(13) 0.0173(11) Uani 0.923(1) 1 d PDU A
1
C114 C 0.32789(17) 0.94051(18) -0.11010(13) 0.0189(11) Uani 0.923(1) 1 d PDU A
1
C115 C 0.31479(15) 0.9471(3) -0.04066(13) 0.0168(9) Uani 0.923(1) 1 d PDU A 1
C116 C 0.31318(15) 0.9404(3) -0.00330(13) 0.0175(10) Uani 0.923(1) 1 d PDU A 1
C117 C 0.32368(16) 0.91338(18) 0.06406(13) 0.0172(11) Uani 0.923(1) 1 d PDU A 1
C118 C 0.29659(15) 0.94344(19) 0.06521(14) 0.0183(11) Uani 0.923(1) 1 d PDU A 1
C119 C 0.28553(16) 0.9180(2) 0.13617(16) 0.0212(11) Uani 0.923(1) 1 d PDU A 1
H11I H 0.2772 0.9263 0.1607 0.025 Uiso 0.923(1) 1 calc PR A 1
H11J H 0.2719 0.8914 0.1282 0.025 Uiso 0.923(1) 1 calc PR A 1
C120 C 0.32705(16) 0.9078(2) 0.14013(14) 0.0216(11) Uani 0.923(1) 1 d PDU A 1
H12C H 0.3320 0.8889 0.1620 0.026 Uiso 0.923(1) 1 calc PR A 1
H12D H 0.3409 0.9352 0.1448 0.026 Uiso 0.923(1) 1 calc PR A 1
S111 S 0.34746(5) 0.91932(5) -0.14916(4) 0.0215(3) Uani 0.923(1) 1 d PDU A 1
S112 S 0.28148(4) 1.00348(5) -0.14435(4) 0.0207(3) Uani 0.923(1) 1 d PDU A 1
S113 S 0.28869(4) 0.98680(5) -0.06421(4) 0.0197(3) Uani 0.923(1) 1 d PDU A 1
S114 S 0.34263(4) 0.91580(5) -0.06771(4) 0.0199(3) Uani 0.923(1) 1 d PDU A 1
S115 S 0.34097(5) 0.90233(5) 0.02078(4) 0.0215(3) Uani 0.923(1) 1 d PDU A 1
S116 S 0.28368(5) 0.97004(5) 0.02364(4) 0.0206(3) Uani 0.923(1) 1 d PDU A 1
S117 S 0.27335(5) 0.96078(5) 0.10342(4) 0.0217(3) Uani 0.923(1) 1 d PDU A 1
S118 S 0.34438(5) 0.88167(5) 0.10008(4) 0.0214(3) Uani 0.923(1) 1 d PDU A 1
C611 C 0.3412(5) 0.9451(13) -0.1824(4) 0.0205(17) Uani 0.077(1) 1 d PDU A 2
H61E H 0.3547 0.9522 -0.2046 0.025 Uiso 0.077(1) 1 calc PR A 2
H61F H 0.3371 0.9134 -0.1823 0.025 Uiso 0.077(1) 1 calc PR A 2
C612 C 0.3040(5) 0.9676(11) -0.1852(4) 0.0201(17) Uani 0.077(1) 1 d PDU A 2
H61G H 0.2922 0.9628 -0.2103 0.024 Uiso 0.077(1) 1 calc PR A 2
H61H H 0.3081 0.9991 -0.1822 0.024 Uiso 0.077(1) 1 calc PR A 2
C613 C 0.3008(4) 0.952(2) -0.1107(3) 0.0182(17) Uani 0.077(1) 1 d PDU A 2
C614 C 0.3385(3) 0.954(2) -0.1071(3) 0.0185(17) Uani 0.077(1) 1 d PDU A 2
C615 C 0.3167(4) 0.948(3) -0.0404(4) 0.0174(16) Uani 0.077(1) 1 d PDU A 2
C616 C 0.3153(3) 0.943(2) -0.0028(4) 0.0175(16) Uani 0.077(1) 1 d PDU A 2
C617 C 0.3318(3) 0.926(2) 0.0662(5) 0.0179(17) Uani 0.077(1) 1 d PDU A 2
C618 C 0.2945(3) 0.9209(11) 0.0617(3) 0.0179(17) Uani 0.077(1) 1 d PDU A 2
C619 C 0.2930(5) 0.9321(12) 0.1364(5) 0.0215(15) Uani 0.077(1) 1 d PDU A 2
H61I H 0.2982 0.9634 0.1339 0.026 Uiso 0.077(1) 1 calc PR A 2
H61J H 0.2794 0.9281 0.1590 0.026 Uiso 0.077(1) 1 calc PR A 2
C620 C 0.3299(4) 0.9079(12) 0.1411(4) 0.0215(17) Uani 0.077(1) 1 d PDU A 2
H62C H 0.3247 0.8765 0.1414 0.026 Uiso 0.077(1) 1 calc PR A 2
H62D H 0.3422 0.9157 0.1654 0.026 Uiso 0.077(1) 1 calc PR A 2
S611 S 0.3700(3) 0.9597(6) -0.1415(3) 0.0205(19) Uani 0.077(1) 1 d PDU A 2
S612 S 0.2723(3) 0.9501(6) -0.1517(3) 0.0205(16) Uani 0.077(1) 1 d PDU A 2
S613 S 0.2773(3) 0.9443(6) -0.0704(3) 0.0181(16) Uani 0.077(1) 1 d PDU A 2
S614 S 0.3583(3) 0.9556(6) -0.0612(3) 0.0198(19) Uani 0.077(1) 1 d PDU A 2
S615 S 0.3553(3) 0.9387(6) 0.0266(3) 0.0215(19) Uani 0.077(1) 1 d PDU A 2
S616 S 0.2736(3) 0.9354(6) 0.0185(3) 0.0188(16) Uani 0.077(1) 1 d PDU A 2
S617 S 0.2636(3) 0.9147(6) 0.0967(3) 0.0210(16) Uani 0.077(1) 1 d PDU A 2
S618 S 0.3618(3) 0.9185(6) 0.1059(3) 0.0167(19) Uani 0.077(1) 1 d PDU A 2
C201 C 0.1763(2) 0.7936(2) 0.24368(18) 0.0318(11) Uani 0.891(3) 1 d PDU B 1
C202 C 0.1950(2) 0.7623(3) 0.27318(19) 0.0308(11) Uani 0.891(3) 1 d PDU B 1
C211 C 0.3250(2) 0.7880(2) 0.25664(18) 0.0315(11) Uani 0.891(3) 1 d PDU B 1
C212 C 0.3060(2) 0.7644(2) 0.22289(18) 0.0281(11) Uani 0.891(3) 1 d PDU B 1
C221 C 0.25405(19) 0.9004(3) 0.2316(2) 0.0430(12) Uani 0.891(3) 1 d PDU B 1
C222 C 0.2492(2) 0.9024(3) 0.2716(2) 0.0390(12) Uani 0.891(3) 1 d PDU B 1
O201 O 0.19871(14) 0.81797(17) 0.22854(13) 0.0335(10) Uani 0.891(3) 1 d PDU B 1
O202 O 0.22863(13) 0.77123(16) 0.28285(12) 0.0277(9) Uani 0.891(3) 1 d PDU B 1
O203 O 0.17678(16) 0.7320(2) 0.28461(16) 0.0538(16) Uani 0.891(3) 1 d PDU B 1
O204 O 0.14192(15) 0.7943(2) 0.23860(16) 0.0452(14) Uani 0.891(3) 1 d PDU B 1
O211 O 0.30334(13) 0.81091(17) 0.27529(13) 0.0306(10) Uani 0.891(3) 1 d PDU B 1
O212 O 0.27126(13) 0.77303(16) 0.21645(12) 0.0276(9) Uani 0.891(3) 1 d PDU B 1
O213 O 0.32407(15) 0.73988(19) 0.20464(16) 0.0422(14) Uani 0.891(3) 1 d PDU B 1
O214 O 0.35922(14) 0.7851(2) 0.26250(15) 0.0412(14) Uani 0.891(3) 1 d PDU B 1
O221 O 0.26159(15) 0.86529(17) 0.21658(13) 0.0374(10) Uani 0.891(3) 1 d PDU B 1
O222 O 0.24379(15) 0.86623(17) 0.28610(13) 0.0331(10) Uani 0.891(3) 1 d PDU B 1
O223 O 0.25149(16) 0.93812(17) 0.28803(14) 0.0399(12) Uani 0.891(3) 1 d PDU B 1
O224 O 0.24599(17) 0.93631(19) 0.21252(15) 0.0488(14) Uani 0.891(3) 1 d PDU B 1
Fe1 Fe 0.25111(3) 0.81673(5) 0.25115(2) 0.0234(3) Uani 0.891(3) 1 d PDU B 1
C301 C 0.1793(6) 0.8140(9) 0.2365(7) 0.0335(15) Uani 0.109(3) 1 d PDU B 2
C302 C 0.1958(7) 0.7854(9) 0.2691(7) 0.0308(14) Uani 0.109(3) 1 d PDU B 2
C311 C 0.3256(6) 0.8102(9) 0.2596(7) 0.0324(15) Uani 0.109(3) 1 d PDU B 2
C312 C 0.3073(7) 0.7865(9) 0.2256(7) 0.0298(14) Uani 0.109(3) 1 d PDU B 2
C321 C 0.2533(6) 0.9248(7) 0.2371(7) 0.0423(15) Uani 0.109(3) 1 d PDU B 2
C322 C 0.2468(6) 0.9235(9) 0.2761(7) 0.0405(17) Uani 0.109(3) 1 d PDU B 2
O301 O 0.2013(5) 0.8422(10) 0.2254(7) 0.0347(17) Uani 0.109(3) 1 d PDU B 2
O302 O 0.2291(6) 0.7951(9) 0.2806(7) 0.0280(13) Uani 0.109(3) 1 d PDU B 2
O303 O 0.1759(10) 0.7571(12) 0.2813(11) 0.040(3) Uani 0.109(3) 1 d PDU B 2
O304 O 0.1469(7) 0.8099(13) 0.2229(11) 0.037(3) Uani 0.109(3) 1 d PDU B 2
O311 O 0.3044(5) 0.8359(10) 0.2745(7) 0.0335(17) Uani 0.109(3) 1 d PDU B 2
O312 O 0.2734(6) 0.7973(9) 0.2166(6) 0.0274(13) Uani 0.109(3) 1 d PDU B 2
O313 O 0.3258(10) 0.7605(12) 0.2097(11) 0.034(3) Uani 0.109(3) 1 d PDU B 2
O314 O 0.3587(7) 0.8044(14) 0.2700(11) 0.035(3) Uani 0.109(3) 1 d PDU B 2
O321 O 0.2620(9) 0.8930(7) 0.2176(6) 0.0411(15) Uani 0.109(3) 1 d PDU B 2
O322 O 0.2467(9) 0.8862(7) 0.2890(6) 0.0383(15) Uani 0.109(3) 1 d PDU B 2
O323 O 0.2419(6) 0.9504(8) 0.3005(6) 0.044(3) Uani 0.109(3) 1 d PDU B 2
O324 O 0.2446(4) 0.9641(8) 0.2243(10) 0.051(3) Uani 0.109(3) 1 d PDU B 2
Fe31 Fe 0.2524(2) 0.8421(4) 0.2500(2) 0.0305(12) Uani 0.109(3) 1 d PDU B 2
C231 C 0.5544(3) 0.5357(3) 0.2274(2) 0.0315(13) Uani 0.644(5) 1 d PDU C 1
C232 C 0.5722(3) 0.5598(3) 0.2603(3) 0.0315(14) Uani 0.644(5) 1 d PDU C 1
C235 C 0.5122(2) 0.6788(4) 0.2335(2) 0.0411(17) Uani 0.644(5) 1 d PDU . 1
O231 O 0.5214(2) 0.5462(3) 0.21678(18) 0.0309(12) Uani 0.644(5) 1 d PDU C 1
O232 O 0.5498(2) 0.5849(3) 0.2767(2) 0.0336(15) Uani 0.644(5) 1 d PDU C 1
O233 O 0.6060(2) 0.5569(3) 0.2684(3) 0.0352(18) Uani 0.644(5) 1 d PDU C 1
O234 O 0.5718(3) 0.5048(3) 0.2137(3) 0.0384(18) Uani 0.644(5) 1 d PDU C 1
O235 O 0.5191(2) 0.6419(3) 0.21997(18) 0.0386(14) Uani 0.644(5) 1 d PDU C 1
O236 O 0.5273(2) 0.7134(3) 0.2222(2) 0.0481(19) Uani 0.644(5) 1 d PDU C 1
Fe2 Fe 0.5000 0.59102(12) 0.2500 0.0291(7) Uani 0.644(5) 2 d SPDU . 1
C331 C 0.5552(4) 0.5183(5) 0.2240(4) 0.0313(15) Uani 0.356(5) 1 d PDU C 2
C332 C 0.5748(4) 0.5430(5) 0.2554(4) 0.0322(15) Uani 0.356(5) 1 d PDU C 2
C335 C 0.5006(2) 0.6557(6) 0.2288(5) 0.0380(18) Uani 0.356(5) 1 d PDU . 2
O331 O 0.5205(3) 0.5249(4) 0.2175(3) 0.0318(16) Uani 0.356(5) 1 d PDU C 2
O332 O 0.5521(3) 0.5675(5) 0.2725(4) 0.0326(17) Uani 0.356(5) 1 d PDU C 2
O333 O 0.6091(4) 0.5393(5) 0.2620(5) 0.039(3) Uani 0.356(5) 1 d PDU C 2
O334 O 0.5730(5) 0.4912(6) 0.2060(5) 0.042(3) Uani 0.356(5) 1 d PDU C 2
O335 O 0.5022(3) 0.6194(4) 0.2152(3) 0.0356(15) Uani 0.356(5) 1 d PDU C 2
O336 O 0.4990(4) 0.6910(4) 0.2110(4) 0.046(2) Uani 0.356(5) 1 d PDU C 2
Fe32 Fe 0.5000 0.5689(2) 0.2500 0.0280(10) Uani 0.356(5) 2 d SPDU . 2
C241 C 0.4451(2) 0.9915(2) 0.77368(17) 0.0339(11) Uani 0.918(5) 1 d PDU D 1
C242 C 0.4257(2) 0.9623(3) 0.74424(18) 0.0324(11) Uani 0.918(5) 1 d PDU D 1
C245 C 0.49826(8) 0.8484(2) 0.77155(16) 0.0269(13) Uani 0.918(5) 1 d PDU . 1
O241 O 0.47879(14) 0.98069(16) 0.78273(12) 0.0296(10) Uani 0.918(5) 1 d PDU D 1
O242 O 0.44722(13) 0.93712(18) 0.72753(13) 0.0317(10) Uani 0.918(5) 1 d PDU D 1
O243 O 0.39129(15) 0.9644(2) 0.73846(18) 0.0442(15) Uani 0.918(5) 1 d PDU D 1
O244 O 0.42875(16) 1.0239(2) 0.78404(15) 0.0523(15) Uani 0.918(5) 1 d PDU D 1
O245 O 0.49823(8) 0.88564(15) 0.78523(12) 0.0343(11) Uani 0.918(5) 1 d PDU D 1
O246 O 0.49826(8) 0.81516(15) 0.78843(12) 0.0316(12) Uani 0.918(5) 1 d PDU D 1
Fe3 Fe 0.5000 0.93594(7) 0.7500 0.0219(5) Uani 0.918(5) 2 d SPDU . 1
C341 C 0.4462(10) 0.9789(11) 0.7731(10) 0.0335(14) Uani 0.082(5) 1 d PDU D 2
C342 C 0.4284(8) 0.9543(14) 0.7399(11) 0.0330(15) Uani 0.082(5) 1 d PDU D 2
C345 C 0.47549(18) 0.8473(8) 0.78651(19) 0.0319(18) Uani 0.082(5) 1 d PDU D 2
O341 O 0.4822(10) 0.9793(10) 0.7744(11) 0.0308(16) Uani 0.082(5) 1 d PDU D 2
O342 O 0.4524(8) 0.9386(15) 0.7185(8) 0.0315(16) Uani 0.082(5) 1 d PDU D 2
O343 O 0.3943(8) 0.950(2) 0.7345(18) 0.036(3) Uani 0.082(5) 1 d PDU D 2
O344 O 0.4269(13) 0.9968(18) 0.7958(13) 0.039(3) Uani 0.082(5) 1 d PDU D 2
O345 O 0.47550(19) 0.8861(8) 0.7863(8) 0.0311(18) Uani 0.082(5) 1 d PDU D 2
O346 O 0.47510(19) 0.8149(5) 0.8030(5) 0.036(4) Uani 0.082(5) 1 d PDU D 2
Fe33 Fe 0.5000 0.9243(8) 0.7500 0.0248(19) Uani 0.082(5) 2 d SPDU . 2
O401 O 0.39529(17) 0.62686(18) 0.75061(17) 0.0641(17) Uani 1 1 d . . .
O402 O 0.19436(17) 0.99731(18) 0.27500(15) 0.0599(16) Uani 1 1 d D . .
O403 O 0.38080(16) 0.7980(2) 0.76867(18) 0.0685(17) Uani 1 1 d . . .
O404 O 0.35707(18) 0.8813(2) 0.75080(18) 0.0718(19) Uani 1 1 d . . .
O405 O 0.35215(16) 0.6268(2) 0.25121(18) 0.0706(18) Uani 1 1 d . . .
O406 O 0.53186(18) 0.8181(4) 0.23065(16) 0.133(4) Uani 1 1 d . . .
O407 O 0.3042(2) 0.9974(3) 0.22549(19) 0.102(3) Uani 1 1 d D . .
O408 O 0.6275(2) 0.5436(2) 0.76440(19) 0.081(2) Uani 1 1 d . . .
O409 O 0.3691(2) 0.9424(4) 0.2336(2) 0.137(4) Uani 1 1 d . . .
O410 O 0.5987(2) 0.8628(3) 0.2433(2) 0.133(4) Uani 1 1 d . . .
O411 O 0.3874(3) 0.7016(2) 0.2658(3) 0.137(4) Uani 1 1 d . . .
O412 O 0.78506(11) 0.58474(14) 0.23520(11) 0.0265(10) Uani 1 1 d . . .
O413 O 0.44763(14) 0.75196(16) 0.77391(13) 0.0464(13) Uani 1 1 d D . .
O414 O 0.71395(14) 0.58192(16) 0.26581(13) 0.0434(13) Uani 1 1 d . . .
O415 O 0.53678(12) 0.66408(14) 0.73616(11) 0.0296(10) Uani 1 1 d . . .
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'
O O 0.0106 0.0060 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 S1 115.5(4) . . ?
C2 C1 H1A 108.4 . . ?
S1 C1 H1A 108.4 . . ?
C2 C1 H1B 108.4 . . ?
S1 C1 H1B 108.4 . . ?
H1A C1 H1B 107.5 . . ?
C1 C2 S2 115.5(4) . . ?
C1 C2 H2A 108.4 . . ?
S2 C2 H2A 108.4 . . ?
C1 C2 H2B 108.4 . . ?
S2 C2 H2B 108.4 . . ?
H2A C2 H2B 107.5 . . ?
C4 C3 S2 129.5(4) . . ?
C4 C3 S3 116.2(4) . . ?
S2 C3 S3 114.3(3) . . ?
C3 C4 S1 127.5(4) . . ?
C3 C4 S4 117.2(4) . . ?
S1 C4 S4 115.2(3) . . ?
C6 C5 S4 122.2(5) . . ?
C6 C5 S3 122.7(5) . . ?
S4 C5 S3 115.0(3) . . ?
C5 C6 S6 123.5(5) . . ?
C5 C6 S5 121.2(5) . . ?
S6 C6 S5 115.3(3) . . ?
C8 C7 S8 127.7(4) . . ?
C8 C7 S5 117.0(4) . . ?
S8 C7 S5 115.3(3) . . ?
C7 C8 S7 129.0(4) . . ?
C7 C8 S6 116.8(4) . . ?
S7 C8 S6 114.1(3) . . ?
C10 C9 S7 113.9(4) . . ?
C10 C9 H9A 108.8 . . ?
S7 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
S7 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C9 C10 S8 112.9(4) . . ?
C9 C10 H10A 109.0 . . ?
S8 C10 H10A 109.0 . . ?
C9 C10 H10B 109.0 . . ?
S8 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C4 S1 C1 100.8(3) . . ?
C3 S2 C2 103.1(3) . . ?
C5 S3 C3 95.5(3) . . ?
C5 S4 C4 95.7(3) . . ?
C6 S5 C7 95.1(2) . . ?
C6 S6 C8 95.2(3) . . ?
C8 S7 C9 102.5(3) . . ?
C7 S8 C10 99.6(3) . . ?
C502 C501 S501 116.5(8) . . ?
C502 C501 H50A 108.2 . . ?
S501 C501 H50A 108.2 . . ?
C502 C501 H50B 108.2 . . ?
S501 C501 H50B 108.2 . . ?
H50A C501 H50B 107.3 . . ?
C501 C502 S502 115.3(8) . . ?
C501 C502 H50C 108.5 . . ?
S502 C502 H50C 108.5 . . ?
C501 C502 H50D 108.5 . . ?
S502 C502 H50D 108.5 . . ?
H50C C502 H50D 107.5 . . ?
C504 C503 S502 129.6(7) . . ?
C504 C503 S503 116.2(6) . . ?
S502 C503 S503 114.0(5) . . ?
C503 C504 S501 127.6(6) . . ?
C503 C504 S504 117.1(6) . . ?
S501 C504 S504 115.2(5) . . ?
C506 C505 S504 122.7(7) . . ?
C506 C505 S503 122.2(6) . . ?
S504 C505 S503 115.0(5) . . ?
C505 C506 S506 122.9(6) . . ?
C505 C506 S505 121.5(10) . . ?
S506 C506 S505 115.0(6) . . ?
C508 C507 S508 127.6(6) . . ?
C508 C507 S505 117.2(6) . . ?
S508 C507 S505 115.1(5) . . ?
C507 C508 S507 128.8(7) . . ?
C507 C508 S506 116.4(6) . . ?
S507 C508 S506 113.9(7) . . ?
C510 C509 S507 113.4(8) . . ?
C510 C509 H50E 108.9 . . ?
S507 C509 H50E 108.9 . . ?
C510 C509 H50F 108.9 . . ?
S507 C509 H50F 108.9 . . ?
H50E C509 H50F 107.7 . . ?
C509 C510 S508 112.7(8) . . ?
C509 C510 H51A 109.1 . . ?
S508 C510 H51A 109.1 . . ?
C509 C510 H51B 109.1 . . ?
S508 C510 H51B 109.1 . . ?
H51A C510 H51B 107.8 . . ?
C504 S501 C501 101.2(6) . . ?
C503 S502 C502 102.6(5) . . ?
C505 S503 C503 95.6(4) . . ?
C505 S504 C504 95.7(4) . . ?
C506 S505 C507 95.0(4) . . ?
C506 S506 C508 95.2(4) . . ?
C508 S507 C509 102.3(5) . . ?
C507 S508 C510 99.8(5) . . ?
C12 C11 S11 113.6(4) . . ?
C12 C11 H11A 108.8 . . ?
S11 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
S11 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C11 C12 S12 115.2(4) . . ?
C11 C12 H12A 108.5 . . ?
S12 C12 H12A 108.5 . . ?
C11 C12 H12B 108.5 . . ?
S12 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
C14 C13 S12 130.1(4) . . ?
C14 C13 S13 117.0(4) . . ?
S12 C13 S13 112.7(3) . . ?
C13 C14 S14 117.3(4) . . ?
C13 C14 S11 127.8(4) . . ?
S14 C14 S11 114.8(3) . . ?
C16 C15 S14 123.2(5) . . ?
C16 C15 S13 121.4(5) . . ?
S14 C15 S13 115.4(3) . . ?
C15 C16 S16 123.4(5) . . ?
C15 C16 S15 121.2(5) . . ?
S16 C16 S15 115.4(3) . . ?
C18 C17 S18 130.2(4) . . ?
C18 C17 S15 116.5(4) . . ?
S18 C17 S15 113.2(3) . . ?
C17 C18 S17 126.0(4) . . ?
C17 C18 S16 117.2(4) . . ?
S17 C18 S16 116.7(3) . . ?
C20 C19 S17 113.2(4) . . ?
C20 C19 H19A 108.9 . . ?
S17 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
S17 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
C19 C20 S18 116.0(4) . . ?
C19 C20 H20A 108.3 . . ?
S18 C20 H20A 108.3 . . ?
C19 C20 H20B 108.3 . . ?
S18 C20 H20B 108.3 . . ?
H20A C20 H20B 107.4 . . ?
C14 S11 C11 100.2(3) . . ?
C13 S12 C12 102.0(3) . . ?
C15 S13 C13 94.7(3) . . ?
C15 S14 C14 95.3(3) . . ?
C16 S15 C17 95.2(3) . . ?
C16 S16 C18 95.4(3) . . ?
C18 S17 C19 98.9(3) . . ?
C17 S18 C20 103.3(3) . . ?
C512 C511 S511 114.5(8) . . ?
C512 C511 H51C 108.6 . . ?
S511 C511 H51C 108.6 . . ?
C512 C511 H51D 108.6 . . ?
S511 C511 H51D 108.6 . . ?
H51C C511 H51D 107.6 . . ?
C511 C512 S512 114.3(8) . . ?
C511 C512 H51E 108.7 . . ?
S512 C512 H51E 108.7 . . ?
C511 C512 H51F 108.7 . . ?
S512 C512 H51F 108.7 . . ?
H51E C512 H51F 107.6 . . ?
C514 C513 S512 129.5(6) . . ?
C514 C513 S513 117.0(7) . . ?
S512 C513 S513 112.8(6) . . ?
C513 C514 S511 128.5(7) . . ?
C513 C514 S514 117.0(6) . . ?
S511 C514 S514 114.2(6) . . ?
C516 C515 S514 123.3(7) . . ?
C516 C515 S513 121.7(7) . . ?
S514 C515 S513 115.0(5) . . ?
C515 C516 S516 123.4(6) . . ?
C515 C516 S515 121.3(9) . . ?
S516 C516 S515 115.2(5) . . ?
C518 C517 S518 129.5(8) . . ?
C518 C517 S515 116.3(5) . . ?
S518 C517 S515 113.9(5) . . ?
C517 C518 S517 126.0(7) . . ?
C517 C518 S516 117.3(5) . . ?
S517 C518 S516 116.6(5) . . ?
C520 C519 S517 113.0(8) . . ?
C520 C519 H51G 109.0 . . ?
S517 C519 H51G 109.0 . . ?
C520 C519 H51H 109.0 . . ?
S517 C519 H51H 109.0 . . ?
H51G C519 H51H 107.8 . . ?
C519 C520 S518 116.1(9) . . ?
C519 C520 H52A 108.3 . . ?
S518 C520 H52A 108.3 . . ?
C519 C520 H52B 108.3 . . ?
S518 C520 H52B 108.3 . . ?
H52A C520 H52B 107.4 . . ?
C514 S511 C511 101.4(6) . . ?
C513 S512 C512 101.5(5) . . ?
C515 S513 C513 94.5(4) . . ?
C515 S514 C514 95.3(5) . . ?
C516 S515 C517 95.4(5) . . ?
C516 S516 C518 95.5(4) . . ?
C518 S517 C519 99.1(6) . . ?
C517 S518 C520 103.6(5) . . ?
C22 C21 S21 115.0(4) . . ?
C22 C21 H21A 108.5 . . ?
S21 C21 H21A 108.5 . . ?
C22 C21 H21B 108.5 . . ?
S21 C21 H21B 108.5 . . ?
H21A C21 H21B 107.5 . . ?
C21 C22 S22 113.2(4) . . ?
C21 C22 H22A 108.9 . . ?
S22 C22 H22A 108.9 . . ?
C21 C22 H22B 108.9 . . ?
S22 C22 H22B 108.9 . . ?
H22A C22 H22B 107.8 . . ?
C24 C23 S22 126.7(4) . . ?
C24 C23 S23 117.5(4) . . ?
S22 C23 S23 115.8(3) . . ?
C23 C24 S21 128.8(4) . . ?
C23 C24 S24 116.6(4) . . ?
S21 C24 S24 114.6(3) . . ?
C26 C25 S23 122.2(5) . . ?
C26 C25 S24 122.3(5) . . ?
S23 C25 S24 115.5(3) . . ?
C25 C26 S26 122.3(5) . . ?
C25 C26 S25 122.4(5) . . ?
S26 C26 S25 115.3(3) . . ?
C28 C27 S28 126.5(4) . . ?
C28 C27 S25 117.6(4) . . ?
S28 C27 S25 115.9(3) . . ?
C27 C28 S27 130.0(4) . . ?
C27 C28 S26 116.2(4) . . ?
S27 C28 S26 113.7(3) . . ?
C30 C29 S27 115.9(4) . . ?
C30 C29 H29A 108.3 . . ?
S27 C29 H29A 108.3 . . ?
C30 C29 H29B 108.3 . . ?
S27 C29 H29B 108.3 . . ?
H29A C29 H29B 107.4 . . ?
C29 C30 S28 114.8(4) . . ?
C29 C30 H30A 108.6 . . ?
S28 C30 H30A 108.6 . . ?
C29 C30 H30B 108.6 . . ?
S28 C30 H30B 108.6 . . ?
H30A C30 H30B 107.5 . . ?
C24 S21 C21 103.8(3) . . ?
C23 S22 C22 98.1(3) . . ?
C25 S23 C23 94.8(3) . . ?
C25 S24 C24 95.3(3) . . ?
C26 S25 C27 95.1(2) . . ?
C26 S26 C28 95.5(3) . . ?
C28 S27 C29 103.0(3) . . ?
C27 S28 C30 100.1(3) . . ?
C522 C521 S521 114.9(8) . . ?
C522 C521 H52C 108.5 . . ?
S521 C521 H52C 108.5 . . ?
C522 C521 H52D 108.5 . . ?
S521 C521 H52D 108.5 . . ?
H52C C521 H52D 107.5 . . ?
C521 C522 S522 113.4(8) . . ?
C521 C522 H52E 108.9 . . ?
S522 C522 H52E 108.9 . . ?
C521 C522 H52F 108.9 . . ?
S522 C522 H52F 108.9 . . ?
H52E C522 H52F 107.7 . . ?
C524 C523 S522 125.6(8) . . ?
C524 C523 S523 116.7(6) . . ?
S522 C523 S523 113.0(6) . . ?
C523 C524 S521 128.8(6) . . ?
C523 C524 S524 116.7(6) . . ?
S521 C524 S524 114.3(6) . . ?
C526 C525 S523 122.0(6) . . ?
C526 C525 S524 122.6(8) . . ?
S523 C525 S524 115.2(6) . . ?
C525 C526 S526 122.4(7) . . ?
C525 C526 S525 122.1(10) . . ?
S526 C526 S525 114.9(6) . . ?
C528 C527 S528 128.2(6) . . ?
C528 C527 S525 116.9(6) . . ?
S528 C527 S525 114.9(5) . . ?
C527 C528 S527 129.1(7) . . ?
C527 C528 S526 116.4(6) . . ?
S527 C528 S526 113.5(6) . . ?
C530 C529 S527 115.8(8) . . ?
C530 C529 H52G 108.3 . . ?
S527 C529 H52G 108.3 . . ?
C530 C529 H52H 108.3 . . ?
S527 C529 H52H 108.3 . . ?
H52G C529 H52H 107.4 . . ?
C529 C530 S528 117.5(8) . . ?
C529 C530 H53A 107.9 . . ?
S528 C530 H53A 107.9 . . ?
C529 C530 H53B 107.9 . . ?
S528 C530 H53B 107.9 . . ?
H53A C530 H53B 107.2 . . ?
C524 S521 C521 103.9(6) . . ?
C523 S522 C522 98.6(5) . . ?
C525 S523 C523 95.4(4) . . ?
C525 S524 C524 95.4(5) . . ?
C526 S525 C527 95.3(5) . . ?
C526 S526 C528 95.6(4) . . ?
C528 S527 C529 101.7(6) . . ?
C527 S528 C530 102.5(5) . . ?
C32 C31 S31 113.7(4) . . ?
C32 C31 H31A 108.8 . . ?
S31 C31 H31A 108.8 . . ?
C32 C31 H31B 108.8 . . ?
S31 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C31 C32 S32 114.0(4) . . ?
C31 C32 H32A 108.7 . . ?
S32 C32 H32A 108.7 . . ?
C31 C32 H32B 108.7 . . ?
S32 C32 H32B 108.7 . . ?
H32A C32 H32B 107.6 . . ?
C34 C33 S32 129.1(4) . . ?
C34 C33 S33 117.0(4) . . ?
S32 C33 S33 113.8(3) . . ?
C33 C34 S31 128.2(4) . . ?
C33 C34 S34 116.4(4) . . ?
S31 C34 S34 115.3(3) . . ?
C36 C35 S33 122.4(4) . . ?
C36 C35 S34 122.2(5) . . ?
S33 C35 S34 115.4(3) . . ?
C35 C36 S36 122.5(4) . . ?
C35 C36 S35 122.2(4) . . ?
S36 C36 S35 115.4(3) . . ?
C38 C37 S38 129.4(4) . . ?
C38 C37 S35 117.3(4) . . ?
S38 C37 S35 113.3(3) . . ?
C37 C38 S37 128.6(4) . . ?
C37 C38 S36 116.8(4) . . ?
S37 C38 S36 114.6(3) . . ?
C40 C39 S37 115.6(4) . . ?
C40 C39 H39A 108.4 . . ?
S37 C39 H39A 108.4 . . ?
C40 C39 H39B 108.4 . . ?
S37 C39 H39B 108.4 . . ?
H39A C39 H39B 107.5 . . ?
C39 C40 S38 115.0(4) . . ?
C39 C40 H40A 108.5 . . ?
S38 C40 H40A 108.5 . . ?
C39 C40 H40B 108.5 . . ?
S38 C40 H40B 108.5 . . ?
H40A C40 H40B 107.5 . . ?
C34 S31 C31 101.4(3) . . ?
C33 S32 C32 101.0(3) . . ?
C35 S33 C33 95.4(3) . . ?
C35 S34 C34 95.6(3) . . ?
C36 S35 C37 95.0(2) . . ?
C36 S36 C38 95.4(2) . . ?
C38 S37 C39 101.0(3) . . ?
C37 S38 C40 100.9(3) . . ?
C532 C531 S531 113.7(8) . . ?
C532 C531 H53C 108.8 . . ?
S531 C531 H53C 108.8 . . ?
C532 C531 H53D 108.8 . . ?
S531 C531 H53D 108.8 . . ?
H53C C531 H53D 107.7 . . ?
C531 C532 S532 115.1(8) . . ?
C531 C532 H53E 108.5 . . ?
S532 C532 H53E 108.5 . . ?
C531 C532 H53F 108.5 . . ?
S532 C532 H53F 108.5 . . ?
H53E C532 H53F 107.5 . . ?
C534 C533 S532 129.6(6) . . ?
C534 C533 S533 116.8(5) . . ?
S532 C533 S533 113.6(5) . . ?
C533 C534 S531 127.3(8) . . ?
C533 C534 S534 116.1(7) . . ?
S531 C534 S534 114.6(7) . . ?
C536 C535 S534 122.6(9) . . ?
C536 C535 S533 121.8(6) . . ?
S534 C535 S533 114.9(6) . . ?
C535 C536 S535 123.0(7) . . ?
C535 C536 S536 121.6(8) . . ?
S535 C536 S536 114.9(4) . . ?
C538 C537 S535 116.0(7) . . ?
C538 C537 S538 125.6(8) . . ?
S535 C537 S538 112.2(7) . . ?
C537 C538 S537 129.4(8) . . ?
C537 C538 S536 116.3(6) . . ?
S537 C538 S536 114.0(5) . . ?
C540 C539 S537 117.6(8) . . ?
C540 C539 H53G 107.9 . . ?
S537 C539 H53G 107.9 . . ?
C540 C539 H53H 107.9 . . ?
S537 C539 H53H 107.9 . . ?
H53G C539 H53H 107.2 . . ?
C539 C540 S538 116.2(8) . . ?
C539 C540 H54A 108.2 . . ?
S538 C540 H54A 108.2 . . ?
C539 C540 H54B 108.2 . . ?
S538 C540 H54B 108.2 . . ?
H54A C540 H54B 107.4 . . ?
C534 S531 C531 100.9(6) . . ?
C533 S532 C532 101.8(5) . . ?
C535 S533 C533 95.4(4) . . ?
C535 S534 C534 95.3(5) . . ?
C536 S535 C537 94.8(5) . . ?
C536 S536 C538 95.5(4) . . ?
C538 S537 C539 102.7(5) . . ?
C537 S538 C540 98.9(5) . . ?
C42 C41 S41 113.9(4) . . ?
C42 C41 H41A 108.8 . . ?
S41 C41 H41A 108.8 . . ?
C42 C41 H41B 108.8 . . ?
S41 C41 H41B 108.8 . . ?
H41A C41 H41B 107.7 . . ?
C41 C42 S42 113.9(4) . . ?
C41 C42 H42A 108.8 . . ?
S42 C42 H42A 108.8 . . ?
C41 C42 H42B 108.8 . . ?
S42 C42 H42B 108.8 . . ?
H42A C42 H42B 107.7 . . ?
C44 C43 S42 129.3(4) . . ?
C44 C43 S43 116.1(4) . . ?
S42 C43 S43 114.5(3) . . ?
C43 C44 S41 128.2(4) . . ?
C43 C44 S44 117.4(4) . . ?
S41 C44 S44 114.3(3) . . ?
C46 C45 S43 123.1(5) . . ?
C46 C45 S44 121.2(4) . . ?
S43 C45 S44 115.6(3) . . ?
C45 C46 S46 123.0(4) . . ?
C45 C46 S45 121.9(4) . . ?
S46 C46 S45 114.9(3) . . ?
C48 C47 S45 117.5(4) . . ?
C48 C47 S48 127.9(4) . . ?
S45 C47 S48 114.7(3) . . ?
C47 C48 S47 129.4(4) . . ?
C47 C48 S46 116.8(4) . . ?
S47 C48 S46 113.7(3) . . ?
C50 C49 S47 116.1(4) . . ?
C50 C49 H49A 108.3 . . ?
S47 C49 H49A 108.3 . . ?
C50 C49 H49B 108.3 . . ?
S47 C49 H49B 108.3 . . ?
H49A C49 H49B 107.4 . . ?
C49 C50 S48 115.3(4) . . ?
C49 C50 H50G 108.5 . . ?
S48 C50 H50G 108.5 . . ?
C49 C50 H50H 108.5 . . ?
S48 C50 H50H 108.5 . . ?
H50G C50 H50H 107.5 . . ?
C44 S41 C41 100.1(3) . . ?
C43 S42 C42 102.2(3) . . ?
C45 S43 C43 95.2(3) . . ?
C45 S44 C44 94.9(2) . . ?
C46 S45 C47 95.1(2) . . ?
C46 S46 C48 95.3(3) . . ?
C48 S47 C49 102.7(3) . . ?
C47 S48 C50 100.3(3) . . ?
C542 C541 S541 114.1(8) . . ?
C542 C541 H54C 108.7 . . ?
S541 C541 H54C 108.7 . . ?
C542 C541 H54D 108.7 . . ?
S541 C541 H54D 108.7 . . ?
H54C C541 H54D 107.6 . . ?
C541 C542 S542 114.0(8) . . ?
C541 C542 H54E 108.8 . . ?
S542 C542 H54E 108.8 . . ?
C541 C542 H54F 108.8 . . ?
S542 C542 H54F 108.8 . . ?
H54E C542 H54F 107.7 . . ?
C544 C543 S542 128.9(7) . . ?
C544 C543 S543 116.1(6) . . ?
S542 C543 S543 114.7(5) . . ?
C543 C544 S541 127.6(9) . . ?
C543 C544 S544 117.2(6) . . ?
S541 C544 S544 114.1(6) . . ?
C546 C545 S543 122.9(7) . . ?
C546 C545 S544 121.3(7) . . ?
S543 C545 S544 115.8(5) . . ?
C545 C546 S546 122.3(7) . . ?
C545 C546 S545 122.0(9) . . ?
S546 C546 S545 114.6(6) . . ?
C548 C547 S548 128.3(9) . . ?
C548 C547 S545 116.4(7) . . ?
S548 C547 S545 114.0(6) . . ?
C547 C548 S547 128.6(8) . . ?
C547 C548 S546 117.3(6) . . ?
S547 C548 S546 113.7(5) . . ?
C550 C549 S547 118.5(7) . . ?
C550 C549 H54G 107.7 . . ?
S547 C549 H54G 107.7 . . ?
C550 C549 H54H 107.7 . . ?
S547 C549 H54H 107.7 . . ?
H54G C549 H54H 107.1 . . ?
C549 C550 S548 120.1(8) . . ?
C549 C550 H55A 107.3 . . ?
S548 C550 H55A 107.3 . . ?
C549 C550 H55B 107.3 . . ?
S548 C550 H55B 107.3 . . ?
H55A C550 H55B 106.9 . . ?
C544 S541 C541 100.3(6) . . ?
C543 S542 C542 102.2(6) . . ?
C545 S543 C543 95.4(4) . . ?
C545 S544 C544 95.0(4) . . ?
C546 S545 C547 95.3(4) . . ?
C546 S546 C548 95.2(4) . . ?
C548 S547 C549 102.3(6) . . ?
C547 S548 C550 103.7(5) . . ?
C52 C51 S51 114.8(4) . . ?
C52 C51 H51I 108.6 . . ?
S51 C51 H51I 108.6 . . ?
C52 C51 H51J 108.6 . . ?
S51 C51 H51J 108.6 . . ?
H51I C51 H51J 107.5 . . ?
C51 C52 S52 113.8(4) . . ?
C51 C52 H52I 108.8 . . ?
S52 C52 H52I 108.8 . . ?
C51 C52 H52J 108.8 . . ?
S52 C52 H52J 108.8 . . ?
H52I C52 H52J 107.7 . . ?
C54 C53 S52 128.2(4) . . ?
C54 C53 S53 117.1(4) . . ?
S52 C53 S53 114.7(3) . . ?
C53 C54 S51 129.4(4) . . ?
C53 C54 S54 116.9(4) . . ?
S51 C54 S54 113.6(3) . . ?
C56 C55 S54 123.3(5) . . ?
C56 C55 S53 121.6(5) . . ?
S54 C55 S53 115.0(3) . . ?
C55 C56 S56 122.2(5) . . ?
C55 C56 S55 122.6(5) . . ?
S56 C56 S55 115.1(3) . . ?
C58 C57 S58 129.6(4) . . ?
C58 C57 S55 116.7(4) . . ?
S58 C57 S55 113.7(3) . . ?
C57 C58 S56 117.6(4) . . ?
C57 C58 S57 127.5(4) . . ?
S56 C58 S57 114.8(3) . . ?
C60 C59 S57 114.9(4) . . ?
C60 C59 H59A 108.5 . . ?
S57 C59 H59A 108.5 . . ?
C60 C59 H59B 108.5 . . ?
S57 C59 H59B 108.5 . . ?
H59A C59 H59B 107.5 . . ?
C59 C60 S58 115.2(4) . . ?
C59 C60 H60A 108.5 . . ?
S58 C60 H60A 108.5 . . ?
C59 C60 H60B 108.5 . . ?
S58 C60 H60B 108.5 . . ?
H60A C60 H60B 107.5 . . ?
C54 S51 C51 102.4(3) . . ?
C53 S52 C52 99.5(3) . . ?
C55 S53 C53 95.3(3) . . ?
C55 S54 C54 95.4(3) . . ?
C56 S55 C57 94.8(3) . . ?
C56 S56 C58 95.3(3) . . ?
C58 S57 C59 100.5(3) . . ?
C57 S58 C60 102.0(3) . . ?
C552 C551 S551 114.9(9) . . ?
C552 C551 H55C 108.5 . . ?
S551 C551 H55C 108.5 . . ?
C552 C551 H55D 108.5 . . ?
S551 C551 H55D 108.5 . . ?
H55C C551 H55D 107.5 . . ?
C551 C552 S552 114.0(8) . . ?
C551 C552 H55E 108.7 . . ?
S552 C552 H55E 108.7 . . ?
C551 C552 H55F 108.7 . . ?
S552 C552 H55F 108.7 . . ?
H55E C552 H55F 107.6 . . ?
C554 C553 S552 128.4(6) . . ?
C554 C553 S553 117.0(6) . . ?
S552 C553 S553 114.5(5) . . ?
C553 C554 S551 129.4(7) . . ?
C553 C554 S554 116.9(6) . . ?
S551 C554 S554 113.5(6) . . ?
C556 C555 S554 123.0(9) . . ?
C556 C555 S553 121.6(6) . . ?
S554 C555 S553 115.0(6) . . ?
C555 C556 S556 122.6(6) . . ?
C555 C556 S555 122.3(9) . . ?
S556 C556 S555 114.8(6) . . ?
C558 C557 S558 129.5(6) . . ?
C558 C557 S555 116.8(6) . . ?
S558 C557 S555 113.5(6) . . ?
C557 C558 S556 117.1(6) . . ?
C557 C558 S557 127.6(8) . . ?
S556 C558 S557 114.2(6) . . ?
C560 C559 S557 116.4(8) . . ?
C560 C559 H55G 108.2 . . ?
S557 C559 H55G 108.2 . . ?
C560 C559 H55H 108.2 . . ?
S557 C559 H55H 108.2 . . ?
H55G C559 H55H 107.3 . . ?
C559 C560 S558 114.6(8) . . ?
C559 C560 H56A 108.6 . . ?
S558 C560 H56A 108.6 . . ?
C559 C560 H56B 108.6 . . ?
S558 C560 H56B 108.6 . . ?
H56A C560 H56B 107.6 . . ?
C554 S551 C551 102.3(6) . . ?
C553 S552 C552 99.5(6) . . ?
C555 S553 C553 95.3(4) . . ?
C555 S554 C554 95.5(4) . . ?
C556 S555 C557 94.7(5) . . ?
C556 S556 C558 95.3(4) . . ?
C558 S557 C559 101.2(6) . . ?
C557 S558 C560 101.5(6) . . ?
C62 C61 S61 114.1(4) . . ?
C62 C61 H61A 108.7 . . ?
S61 C61 H61A 108.7 . . ?
C62 C61 H61B 108.7 . . ?
S61 C61 H61B 108.7 . . ?
H61A C61 H61B 107.6 . . ?
C61 C62 S62 115.0(4) . . ?
C61 C62 H62A 108.5 . . ?
S62 C62 H62A 108.5 . . ?
C61 C62 H62B 108.5 . . ?
S62 C62 H62B 108.5 . . ?
H62A C62 H62B 107.5 . . ?
C64 C63 S62 129.1(4) . . ?
C64 C63 S63 116.7(4) . . ?
S62 C63 S63 114.2(3) . . ?
C63 C64 S61 128.5(4) . . ?
C63 C64 S64 117.2(4) . . ?
S61 C64 S64 114.2(3) . . ?
C66 C65 S63 122.2(5) . . ?
C66 C65 S64 122.4(5) . . ?
S63 C65 S64 115.3(3) . . ?
C65 C66 S66 122.6(5) . . ?
C65 C66 S65 121.8(5) . . ?
S66 C66 S65 115.5(3) . . ?
C68 C67 S68 127.8(4) . . ?
C68 C67 S65 116.8(4) . . ?
S68 C67 S65 115.3(3) . . ?
C67 C68 S66 117.0(4) . . ?
C67 C68 S67 129.4(4) . . ?
S66 C68 S67 113.6(3) . . ?
C70 C69 S67 114.1(4) . . ?
C70 C69 H69A 108.7 . . ?
S67 C69 H69A 108.7 . . ?
C70 C69 H69B 108.7 . . ?
S67 C69 H69B 108.7 . . ?
H69A C69 H69B 107.6 . . ?
C69 C70 S68 114.2(4) . . ?
C69 C70 H70A 108.7 . . ?
S68 C70 H70A 108.7 . . ?
C69 C70 H70B 108.7 . . ?
S68 C70 H70B 108.7 . . ?
H70A C70 H70B 107.6 . . ?
C64 S61 C61 100.6(3) . . ?
C63 S62 C62 101.8(3) . . ?
C65 S63 C63 95.1(3) . . ?
C65 S64 C64 95.4(3) . . ?
C66 S65 C67 95.2(3) . . ?
C66 S66 C68 95.3(3) . . ?
C68 S67 C69 101.6(3) . . ?
C67 S68 C70 100.8(3) . . ?
C562 C561 S561 114.5(8) . . ?
C562 C561 H56C 108.6 . . ?
S561 C561 H56C 108.6 . . ?
C562 C561 H56D 108.6 . . ?
S561 C561 H56D 108.6 . . ?
H56C C561 H56D 107.6 . . ?
C561 C562 S562 114.8(8) . . ?
C561 C562 H56E 108.6 . . ?
S562 C562 H56E 108.6 . . ?
C561 C562 H56F 108.6 . . ?
S562 C562 H56F 108.6 . . ?
H56E C562 H56F 107.6 . . ?
C564 C563 S562 128.8(7) . . ?
C564 C563 S563 116.7(6) . . ?
S562 C563 S563 114.2(5) . . ?
C563 C564 S561 128.5(8) . . ?
C563 C564 S564 116.8(6) . . ?
S561 C564 S564 114.3(5) . . ?
C566 C565 S563 122.8(6) . . ?
C566 C565 S564 122.1(8) . . ?
S563 C565 S564 115.0(5) . . ?
C565 C566 S566 123.1(9) . . ?
C565 C566 S565 121.7(6) . . ?
S566 C566 S565 114.9(6) . . ?
C568 C567 S568 125.8(8) . . ?
C568 C567 S565 116.3(7) . . ?
S568 C567 S565 114.9(7) . . ?
C567 C568 S566 116.6(5) . . ?
C567 C568 S567 129.8(7) . . ?
S566 C568 S567 113.6(5) . . ?
C570 C569 S567 115.7(8) . . ?
C570 C569 H56G 108.4 . . ?
S567 C569 H56G 108.4 . . ?
C570 C569 H56H 108.3 . . ?
S567 C569 H56H 108.3 . . ?
H56G C569 H56H 107.4 . . ?
C569 C570 S568 114.3(8) . . ?
C569 C570 H57A 108.7 . . ?
S568 C570 H57A 108.7 . . ?
C569 C570 H57B 108.7 . . ?
S568 C570 H57B 108.7 . . ?
H57A C570 H57B 107.6 . . ?
C564 S561 C561 101.1(6) . . ?
C563 S562 C562 101.7(6) . . ?
C565 S563 C563 95.0(5) . . ?
C565 S564 C564 95.7(4) . . ?
C566 S565 C567 95.0(5) . . ?
C566 S566 C568 95.5(4) . . ?
C568 S567 C569 103.0(5) . . ?
C567 S568 C570 99.7(5) . . ?
C72 C71 S71 115.0(4) . . ?
C72 C71 H71A 108.5 . . ?
S71 C71 H71A 108.5 . . ?
C72 C71 H71B 108.5 . . ?
S71 C71 H71B 108.5 . . ?
H71A C71 H71B 107.5 . . ?
C71 C72 S72 114.8(4) . . ?
C71 C72 H72A 108.6 . . ?
S72 C72 H72A 108.6 . . ?
C71 C72 H72B 108.6 . . ?
S72 C72 H72B 108.6 . . ?
H72A C72 H72B 107.5 . . ?
C74 C73 S72 127.4(4) . . ?
C74 C73 S73 117.1(4) . . ?
S72 C73 S73 115.4(3) . . ?
C73 C74 S71 129.9(4) . . ?
C73 C74 S74 116.2(4) . . ?
S71 C74 S74 113.8(3) . . ?
C76 C75 S73 122.0(6) . . ?
C76 C75 S74 122.7(6) . . ?
S73 C75 S74 115.2(3) . . ?
C75 C76 S75 122.5(5) . . ?
C75 C76 S76 121.9(5) . . ?
S75 C76 S76 115.5(3) . . ?
C78 C77 S78 128.0(4) . . ?
C78 C77 S75 116.6(4) . . ?
S78 C77 S75 115.4(3) . . ?
C77 C78 S77 129.0(4) . . ?
C77 C78 S76 117.1(4) . . ?
S77 C78 S76 113.8(3) . . ?
C80 C79 S77 115.3(5) . . ?
C80 C79 H79A 108.4 . . ?
S77 C79 H79A 108.4 . . ?
C80 C79 H79B 108.4 . . ?
S77 C79 H79B 108.4 . . ?
H79A C79 H79B 107.5 . . ?
C79 C80 S78 115.2(4) . . ?
C79 C80 H80A 108.5 . . ?
S78 C80 H80A 108.5 . . ?
C79 C80 H80B 108.5 . . ?
S78 C80 H80B 108.5 . . ?
H80A C80 H80B 107.5 . . ?
C74 S71 C71 101.8(3) . . ?
C73 S72 C72 101.3(3) . . ?
C75 S73 C73 95.6(3) . . ?
C75 S74 C74 95.7(3) . . ?
C76 S75 C77 95.3(3) . . ?
C76 S76 C78 95.3(3) . . ?
C78 S77 C79 99.7(3) . . ?
C77 S78 C80 103.1(3) . . ?
C572 C571 S571 115.2(8) . . ?
C572 C571 H57C 108.5 . . ?
S571 C571 H57C 108.5 . . ?
C572 C571 H57D 108.5 . . ?
S571 C571 H57D 108.5 . . ?
H57C C571 H57D 107.5 . . ?
C571 C572 S572 115.3(8) . . ?
C571 C572 H57E 108.5 . . ?
S572 C572 H57E 108.5 . . ?
C571 C572 H57F 108.5 . . ?
S572 C572 H57F 108.5 . . ?
H57E C572 H57F 107.5 . . ?
C574 C573 S572 127.3(7) . . ?
C574 C573 S573 117.2(5) . . ?
S572 C573 S573 115.3(6) . . ?
C573 C574 S571 129.9(6) . . ?
C573 C574 S574 116.2(5) . . ?
S571 C574 S574 113.9(5) . . ?
C576 C575 S573 121.8(7) . . ?
C576 C575 S574 123.0(7) . . ?
S573 C575 S574 115.2(4) . . ?
C575 C576 S575 122.6(9) . . ?
C575 C576 S576 122.1(6) . . ?
S575 C576 S576 115.1(6) . . ?
C578 C577 S578 128.2(6) . . ?
C578 C577 S575 116.7(6) . . ?
S578 C577 S575 115.0(6) . . ?
C577 C578 S576 116.8(6) . . ?
C577 C578 S577 128.2(8) . . ?
S576 C578 S577 113.3(6) . . ?
C580 C579 S577 115.0(8) . . ?
C580 C579 H57G 108.5 . . ?
S577 C579 H57G 108.5 . . ?
C580 C579 H57H 108.5 . . ?
S577 C579 H57H 108.5 . . ?
H57G C579 H57H 107.5 . . ?
C579 C580 S578 115.7(8) . . ?
C579 C580 H58A 108.3 . . ?
S578 C580 H58A 108.3 . . ?
C579 C580 H58B 108.4 . . ?
S578 C580 H58B 108.4 . . ?
H58A C580 H58B 107.4 . . ?
C574 S571 C571 102.0(5) . . ?
C573 S572 C572 101.6(5) . . ?
C575 S573 C573 95.6(4) . . ?
C575 S574 C574 95.8(5) . . ?
C576 S575 C577 95.1(5) . . ?
C576 S576 C578 95.1(4) . . ?
C578 S577 C579 99.2(6) . . ?
C577 S578 C580 103.6(5) . . ?
C82 C81 S81 114.5(4) . . ?
C82 C81 H81A 108.6 . . ?
S81 C81 H81A 108.6 . . ?
C82 C81 H81B 108.6 . . ?
S81 C81 H81B 108.6 . . ?
H81A C81 H81B 107.6 . . ?
C81 C82 S82 115.2(4) . . ?
C81 C82 H82A 108.5 . . ?
S82 C82 H82A 108.5 . . ?
C81 C82 H82B 108.5 . . ?
S82 C82 H82B 108.5 . . ?
H82A C82 H82B 107.5 . . ?
C84 C83 S82 129.6(4) . . ?
C84 C83 S83 117.1(4) . . ?
S82 C83 S83 113.2(3) . . ?
C83 C84 S81 128.4(4) . . ?
C83 C84 S84 116.9(4) . . ?
S81 C84 S84 114.6(3) . . ?
C86 C85 S83 123.1(5) . . ?
C86 C85 S84 121.9(4) . . ?
S83 C85 S84 114.9(3) . . ?
C85 C86 S85 121.8(5) . . ?
C85 C86 S86 122.9(5) . . ?
S85 C86 S86 115.4(3) . . ?
C88 C87 S88 127.9(4) . . ?
C88 C87 S85 117.1(4) . . ?
S88 C87 S85 115.0(3) . . ?
C87 C88 S87 129.8(4) . . ?
C87 C88 S86 116.9(4) . . ?
S87 C88 S86 113.3(3) . . ?
C90 C89 S87 114.7(4) . . ?
C90 C89 H89A 108.6 . . ?
S87 C89 H89A 108.6 . . ?
C90 C89 H89B 108.6 . . ?
S87 C89 H89B 108.6 . . ?
H89A C89 H89B 107.6 . . ?
C89 C90 S88 114.3(4) . . ?
C89 C90 H90A 108.7 . . ?
S88 C90 H90A 108.7 . . ?
C89 C90 H90B 108.7 . . ?
S88 C90 H90B 108.7 . . ?
H90A C90 H90B 107.6 . . ?
C84 S81 C81 99.3(3) . . ?
C83 S82 C82 102.1(3) . . ?
C85 S83 C83 95.1(3) . . ?
C85 S84 C84 95.5(2) . . ?
C86 S85 C87 95.2(3) . . ?
C86 S86 C88 95.0(3) . . ?
C88 S87 C89 101.8(3) . . ?
C87 S88 C90 100.0(3) . . ?
C582 C581 S581 114.4(8) . . ?
C582 C581 H58C 108.7 . . ?
S581 C581 H58C 108.6 . . ?
C582 C581 H58D 108.7 . . ?
S581 C581 H58D 108.7 . . ?
H58C C581 H58D 107.6 . . ?
C581 C582 S582 115.0(7) . . ?
C581 C582 H58E 108.5 . . ?
S582 C582 H58E 108.6 . . ?
C581 C582 H58F 108.5 . . ?
S582 C582 H58F 108.5 . . ?
H58E C582 H58F 107.5 . . ?
C584 C583 S582 130.3(6) . . ?
C584 C583 S583 117.3(5) . . ?
S582 C583 S583 112.1(6) . . ?
C583 C584 S581 126.2(7) . . ?
C583 C584 S584 116.4(6) . . ?
S581 C584 S584 113.1(6) . . ?
C586 C585 S583 122.3(7) . . ?
C586 C585 S584 122.1(8) . . ?
S583 C585 S584 115.0(4) . . ?
C585 C586 S585 121.7(6) . . ?
C585 C586 S586 122.5(9) . . ?
S585 C586 S586 115.6(4) . . ?
C588 C587 S588 127.2(7) . . ?
C588 C587 S585 117.2(7) . . ?
S588 C587 S585 114.6(6) . . ?
C587 C588 S587 130.0(6) . . ?
C587 C588 S586 116.8(5) . . ?
S587 C588 S586 113.2(6) . . ?
C590 C589 S587 115.2(8) . . ?
C590 C589 H58G 108.5 . . ?
S587 C589 H58G 108.5 . . ?
C590 C589 H58H 108.5 . . ?
S587 C589 H58H 108.5 . . ?
H58G C589 H58H 107.5 . . ?
C589 C590 S588 114.3(8) . . ?
C589 C590 H59C 108.7 . . ?
S588 C590 H59C 108.7 . . ?
C589 C590 H59D 108.7 . . ?
S588 C590 H59D 108.7 . . ?
H59C C590 H59D 107.6 . . ?
C584 S581 C581 97.4(5) . . ?
C583 S582 C582 102.1(5) . . ?
C585 S583 C583 95.2(4) . . ?
C585 S584 C584 95.6(4) . . ?
C586 S585 C587 95.0(5) . . ?
C586 S586 C588 95.0(4) . . ?
C588 S587 C589 102.2(5) . . ?
C587 S588 C590 99.6(6) . . ?
C92 C91 S91 113.4(4) . . ?
C92 C91 H91A 108.9 . . ?
S91 C91 H91A 108.9 . . ?
C92 C91 H91B 108.9 . . ?
S91 C91 H91B 108.9 . . ?
H91A C91 H91B 107.7 . . ?
C91 C92 S92 115.5(4) . . ?
C91 C92 H92A 108.4 . . ?
S92 C92 H92A 108.4 . . ?
C91 C92 H92B 108.4 . . ?
S92 C92 H92B 108.4 . . ?
H92A C92 H92B 107.5 . . ?
C94 C93 S92 129.1(4) . . ?
C94 C93 S93 117.4(4) . . ?
S92 C93 S93 113.4(3) . . ?
C93 C94 S91 128.3(4) . . ?
C93 C94 S94 116.9(4) . . ?
S91 C94 S94 114.7(3) . . ?
C96 C95 S93 122.3(5) . . ?
C96 C95 S94 122.5(5) . . ?
S93 C95 S94 115.2(3) . . ?
C95 C96 S96 122.8(5) . . ?
C95 C96 S95 121.5(5) . . ?
S96 C96 S95 115.7(3) . . ?
C98 C97 S98 129.7(4) . . ?
C98 C97 S95 117.4(4) . . ?
S98 C97 S95 112.8(3) . . ?
C97 C98 S97 126.7(4) . . ?
C97 C98 S96 116.7(4) . . ?
S97 C98 S96 116.5(3) . . ?
C100 C99 S97 114.5(5) . . ?
C100 C99 H99A 108.6 . . ?
S97 C99 H99A 108.6 . . ?
C100 C99 H99B 108.6 . . ?
S97 C99 H99B 108.6 . . ?
H99A C99 H99B 107.6 . . ?
C99 C100 S98 116.4(5) . . ?
C99 C100 H10C 108.2 . . ?
S98 C100 H10C 108.2 . . ?
C99 C100 H10D 108.2 . . ?
S98 C100 H10D 108.2 . . ?
H10C C100 H10D 107.3 . . ?
C94 S91 C91 100.2(3) . . ?
C93 S92 C92 102.1(3) . . ?
C95 S93 C93 95.2(3) . . ?
C95 S94 C94 95.1(3) . . ?
C96 S95 C97 95.0(2) . . ?
C96 S96 C98 95.0(3) . . ?
C98 S97 C99 98.8(3) . . ?
C97 S98 C100 103.2(3) . . ?
C592 C591 S591 114.0(8) . . ?
C592 C591 H59E 108.8 . . ?
S591 C591 H59E 108.8 . . ?
C592 C591 H59F 108.8 . . ?
S591 C591 H59F 108.8 . . ?
H59E C591 H59F 107.7 . . ?
C591 C592 S592 114.5(8) . . ?
C591 C592 H59G 108.6 . . ?
S592 C592 H59G 108.7 . . ?
C591 C592 H59H 108.6 . . ?
S592 C592 H59H 108.6 . . ?
H59G C592 H59H 107.6 . . ?
C594 C593 S592 128.6(6) . . ?
C594 C593 S593 117.4(6) . . ?
S592 C593 S593 113.7(6) . . ?
C593 C594 S591 128.8(7) . . ?
C593 C594 S594 116.4(7) . . ?
S591 C594 S594 113.7(7) . . ?
C596 C595 S593 122.4(6) . . ?
C596 C595 S594 122.7(8) . . ?
S593 C595 S594 114.7(6) . . ?
C595 C596 S596 122.3(9) . . ?
C595 C596 S595 121.9(7) . . ?
S596 C596 S595 115.6(4) . . ?
C598 C597 S598 128.9(8) . . ?
C598 C597 S595 117.3(6) . . ?
S598 C597 S595 113.2(5) . . ?
C597 C598 S597 126.9(8) . . ?
C597 C598 S596 116.5(6) . . ?
S597 C598 S596 115.7(6) . . ?
C600 C599 S597 114.6(8) . . ?
C600 C599 H59I 108.6 . . ?
S597 C599 H59I 108.6 . . ?
C600 C599 H59J 108.6 . . ?
S597 C599 H59J 108.6 . . ?
H59I C599 H59J 107.6 . . ?
C599 C600 S598 116.2(9) . . ?
C599 C600 H60C 108.2 . . ?
S598 C600 H60C 108.2 . . ?
C599 C600 H60D 108.2 . . ?
S598 C600 H60D 108.2 . . ?
H60C C600 H60D 107.4 . . ?
C594 S591 C591 101.4(5) . . ?
C593 S592 C592 101.4(5) . . ?
C595 S593 C593 95.2(4) . . ?
C595 S594 C594 95.0(5) . . ?
C596 S595 C597 95.0(4) . . ?
C596 S596 C598 95.1(4) . . ?
C598 S597 C599 98.9(6) . . ?
C597 S598 C600 103.0(5) . . ?
C102 C101 S101 114.9(4) . . ?
C102 C101 H10E 108.5 . . ?
S101 C101 H10E 108.5 . . ?
C102 C101 H10F 108.5 . . ?
S101 C101 H10F 108.5 . . ?
H10E C101 H10F 107.5 . . ?
C101 C102 S102 112.9(4) . . ?
C101 C102 H10G 109.0 . . ?
S102 C102 H10G 109.0 . . ?
C101 C102 H10H 109.0 . . ?
S102 C102 H10H 109.0 . . ?
H10G C102 H10H 107.8 . . ?
C104 C103 S102 126.7(4) . . ?
C104 C103 S103 116.9(4) . . ?
S102 C103 S103 116.4(3) . . ?
C103 C104 S101 129.2(4) . . ?
C103 C104 S104 116.9(4) . . ?
S101 C104 S104 113.8(3) . . ?
C106 C105 S103 122.5(5) . . ?
C106 C105 S104 122.1(5) . . ?
S103 C105 S104 115.3(3) . . ?
C105 C106 S105 123.0(5) . . ?
C105 C106 S106 122.0(5) . . ?
S105 C106 S106 115.0(3) . . ?
C108 C107 S105 117.2(4) . . ?
C108 C107 S108 127.0(4) . . ?
S105 C107 S108 115.7(3) . . ?
C107 C108 S107 129.7(4) . . ?
C107 C108 S106 116.9(4) . . ?
S107 C108 S106 113.3(3) . . ?
C110 C109 S107 115.6(4) . . ?
C110 C109 H10I 108.4 . . ?
S107 C109 H10I 108.4 . . ?
C110 C109 H10J 108.4 . . ?
S107 C109 H10J 108.4 . . ?
H10I C109 H10J 107.5 . . ?
C109 C110 S108 114.7(4) . . ?
C109 C110 H11C 108.6 . . ?
S108 C110 H11C 108.6 . . ?
C109 C110 H11D 108.6 . . ?
S108 C110 H11D 108.6 . . ?
H11C C110 H11D 107.6 . . ?
C104 S101 C101 102.8(3) . . ?
C103 S102 C102 99.2(3) . . ?
C105 S103 C103 95.5(3) . . ?
C105 S104 C104 95.2(2) . . ?
C106 S105 C107 95.3(3) . . ?
C106 S106 C108 95.1(3) . . ?
C108 S107 C109 103.0(3) . . ?
C107 S108 C110 99.9(3) . . ?
C602 C601 S601 114.9(8) . . ?
C602 C601 H60E 108.5 . . ?
S601 C601 H60E 108.5 . . ?
C602 C601 H60F 108.5 . . ?
S601 C601 H60F 108.5 . . ?
H60E C601 H60F 107.5 . . ?
C601 C602 S602 113.2(8) . . ?
C601 C602 H60G 108.9 . . ?
S602 C602 H60G 108.9 . . ?
C601 C602 H60H 108.9 . . ?
S602 C602 H60H 108.9 . . ?
H60G C602 H60H 107.8 . . ?
C604 C603 S602 127.0(7) . . ?
C604 C603 S603 116.7(6) . . ?
S602 C603 S603 116.0(5) . . ?
C603 C604 S601 128.5(8) . . ?
C603 C604 S604 116.7(6) . . ?
S601 C604 S604 114.1(6) . . ?
C606 C605 S603 122.3(6) . . ?
C606 C605 S604 122.3(8) . . ?
S603 C605 S604 115.0(6) . . ?
C605 C606 S605 122.5(9) . . ?
C605 C606 S606 122.1(6) . . ?
S605 C606 S606 115.0(6) . . ?
C608 C607 S608 128.0(6) . . ?
C608 C607 S605 117.2(6) . . ?
S608 C607 S605 114.8(6) . . ?
C607 C608 S607 129.7(7) . . ?
C607 C608 S606 117.0(5) . . ?
S607 C608 S606 113.2(5) . . ?
C610 C609 S607 115.2(8) . . ?
C610 C609 H60I 108.5 . . ?
S607 C609 H60I 108.5 . . ?
C610 C609 H60J 108.5 . . ?
S607 C609 H60J 108.5 . . ?
H60I C609 H60J 107.5 . . ?
C609 C610 S608 115.8(8) . . ?
C609 C610 H61C 108.3 . . ?
S608 C610 H61C 108.3 . . ?
C609 C610 H61D 108.3 . . ?
S608 C610 H61D 108.3 . . ?
H61C C610 H61D 107.4 . . ?
C604 S601 C601 102.8(5) . . ?
C603 S602 C602 99.2(6) . . ?
C605 S603 C603 95.3(4) . . ?
C605 S604 C604 95.1(4) . . ?
C606 S605 C607 95.2(5) . . ?
C606 S606 C608 94.9(4) . . ?
C608 S607 C609 102.1(5) . . ?
C607 S608 C610 100.6(6) . . ?
C112 C111 S111 113.5(4) . . ?
C112 C111 H11E 108.9 . . ?
S111 C111 H11E 108.9 . . ?
C112 C111 H11F 108.9 . . ?
S111 C111 H11F 108.9 . . ?
H11E C111 H11F 107.7 . . ?
C111 C112 S112 114.6(4) . . ?
C111 C112 H11G 108.6 . . ?
S112 C112 H11G 108.6 . . ?
C111 C112 H11H 108.6 . . ?
S112 C112 H11H 108.6 . . ?
H11G C112 H11H 107.6 . . ?
C114 C113 S113 117.6(4) . . ?
C114 C113 S112 128.2(4) . . ?
S113 C113 S112 114.2(3) . . ?
C113 C114 S111 128.8(4) . . ?
C113 C114 S114 115.9(4) . . ?
S111 C114 S114 115.3(3) . . ?
C116 C115 S113 122.3(5) . . ?
C116 C115 S114 122.2(5) . . ?
S113 C115 S114 115.5(3) . . ?
C115 C116 S115 122.3(5) . . ?
C115 C116 S116 122.5(5) . . ?
S115 C116 S116 115.2(3) . . ?
C118 C117 S115 117.4(4) . . ?
C118 C117 S118 129.3(4) . . ?
S115 C117 S118 113.3(3) . . ?
C117 C118 S117 128.3(4) . . ?
C117 C118 S116 116.7(4) . . ?
S117 C118 S116 115.0(3) . . ?
C120 C119 S117 114.0(4) . . ?
C120 C119 H11I 108.8 . . ?
S117 C119 H11I 108.8 . . ?
C120 C119 H11J 108.8 . . ?
S117 C119 H11J 108.8 . . ?
H11I C119 H11J 107.6 . . ?
C119 C120 S118 113.8(4) . . ?
C119 C120 H12C 108.8 . . ?
S118 C120 H12C 108.8 . . ?
C119 C120 H12D 108.8 . . ?
S118 C120 H12D 108.8 . . ?
H12C C120 H12D 107.7 . . ?
C114 S111 C111 101.2(3) . . ?
C113 S112 C112 101.2(3) . . ?
C115 S113 C113 95.4(3) . . ?
C115 S114 C114 95.5(3) . . ?
C116 S115 C117 95.1(3) . . ?
C116 S116 C118 95.5(3) . . ?
C118 S117 C119 100.7(3) . . ?
C117 S118 C120 101.2(3) . . ?
C612 C611 S611 113.6(8) . . ?
C612 C611 H61E 108.8 . . ?
S611 C611 H61E 108.8 . . ?
C612 C611 H61F 108.8 . . ?
S611 C611 H61F 108.8 . . ?
H61E C611 H61F 107.7 . . ?
C611 C612 S612 114.6(8) . . ?
C611 C612 H61G 108.6 . . ?
S612 C612 H61G 108.6 . . ?
C611 C612 H61H 108.6 . . ?
S612 C612 H61H 108.6 . . ?
H61G C612 H61H 107.6 . . ?
C614 C613 S613 117.4(7) . . ?
C614 C613 S612 127.9(8) . . ?
S613 C613 S612 114.2(5) . . ?
C613 C614 S611 128.8(7) . . ?
C613 C614 S614 115.7(6) . . ?
S611 C614 S614 115.2(5) . . ?
C616 C615 S613 122.3(10) . . ?
C616 C615 S614 122.1(7) . . ?
S613 C615 S614 115.5(4) . . ?
C615 C616 S615 122.2(7) . . ?
C615 C616 S616 122.5(8) . . ?
S615 C616 S616 115.0(4) . . ?
C618 C617 S618 129.8(7) . . ?
C618 C617 S615 117.1(6) . . ?
S618 C617 S615 113.0(5) . . ?
C617 C618 S617 126.9(8) . . ?
C617 C618 S616 116.5(7) . . ?
S617 C618 S616 114.6(7) . . ?
C620 C619 S617 113.9(8) . . ?
C620 C619 H61I 108.8 . . ?
S617 C619 H61I 108.8 . . ?
C620 C619 H61J 108.8 . . ?
S617 C619 H61J 108.8 . . ?
H61I C619 H61J 107.7 . . ?
C619 C620 S618 115.1(8) . . ?
C619 C620 H62C 108.5 . . ?
S618 C620 H62C 108.5 . . ?
C619 C620 H62D 108.5 . . ?
S618 C620 H62D 108.5 . . ?
H62C C620 H62D 107.5 . . ?
C614 S611 C611 101.2(6) . . ?
C613 S612 C612 101.2(5) . . ?
C615 S613 C613 95.3(4) . . ?
C615 S614 C614 95.5(5) . . ?
C616 S615 C617 95.2(4) . . ?
C616 S616 C618 95.4(4) . . ?
C618 S617 C619 100.0(6) . . ?
C617 S618 C620 102.3(5) . . ?
O204 C201 O201 126.1(8) . . ?
O204 C201 C202 119.6(7) . . ?
O201 C201 C202 114.1(6) . . ?
O203 C202 O202 126.4(7) . . ?
O203 C202 C201 119.1(7) . . ?
O202 C202 C201 114.6(7) . . ?
O214 C211 O211 125.7(7) . . ?
O214 C211 C212 119.1(7) . . ?
O211 C211 C212 115.2(6) . . ?
O213 C212 O212 125.2(7) . . ?
O213 C212 C211 119.8(7) . . ?
O212 C212 C211 115.0(6) . . ?
O221 C221 O224 123.0(7) . . ?
O221 C221 C222 120.6(7) . . ?
O224 C221 C222 116.0(7) . . ?
O223 C222 O222 126.3(7) . . ?
O223 C222 C221 119.8(7) . . ?
O222 C222 C221 113.9(7) . . ?
C201 O201 Fe1 115.1(5) . . ?
C202 O202 Fe1 113.9(5) . . ?
C211 O211 Fe1 113.7(4) . . ?
C212 O212 Fe1 114.3(4) . . ?
C221 O221 Fe1 108.8(5) . . ?
C222 O222 Fe1 112.5(5) . . ?
O221 Fe1 O201 86.6(2) . . ?
O221 Fe1 O212 91.3(2) . . ?
O201 Fe1 O212 97.2(2) . . ?
O221 Fe1 O222 82.0(2) . . ?
O201 Fe1 O222 94.8(2) . . ?
O212 Fe1 O222 165.9(2) . . ?
O221 Fe1 O202 167.2(2) . . ?
O201 Fe1 O202 81.0(2) . . ?
O212 Fe1 O202 93.5(2) . . ?
O222 Fe1 O202 95.6(2) . . ?
O221 Fe1 O211 97.4(2) . . ?
O201 Fe1 O211 175.7(2) . . ?
O212 Fe1 O211 81.2(2) . . ?
O222 Fe1 O211 87.2(2) . . ?
O202 Fe1 O211 95.1(2) . . ?
O304 C301 O301 123(2) . . ?
O304 C301 C302 123(2) . . ?
O301 C301 C302 114.5(18) . . ?
O303 C302 O302 127(2) . . ?
O303 C302 C301 118(2) . . ?
O302 C302 C301 114.7(18) . . ?
O314 C311 O311 124(2) . . ?
O314 C311 C312 122(2) . . ?
O311 C311 C312 113.7(18) . . ?
O313 C312 O312 127(2) . . ?
O313 C312 C311 118(2) . . ?
O312 C312 C311 115.4(18) . . ?
O321 C321 O324 125(2) . . ?
O321 C321 C322 125.9(19) . . ?
O324 C321 C322 109(2) . . ?
O323 C322 O322 111(2) . . ?
O323 C322 C321 136(2) . . ?
O322 C322 C321 113.6(19) . . ?
C301 O301 Fe31 116.0(15) . . ?
C302 O302 Fe31 113.5(15) . . ?
C311 O311 Fe31 116.4(15) . . ?
C312 O312 Fe31 114.5(15) . . ?
C321 O321 Fe31 102.9(14) . . ?
C322 O322 Fe31 111.4(15) . . ?
O322 Fe31 O301 100.5(11) . . ?
O322 Fe31 O321 84.7(9) . . ?
O301 Fe31 O321 85.8(10) . . ?
O322 Fe31 O312 163.4(11) . . ?
O301 Fe31 O312 96.1(10) . . ?
O321 Fe31 O312 95.8(10) . . ?
O322 Fe31 O311 83.6(10) . . ?
O301 Fe31 O311 174.7(12) . . ?
O321 Fe31 O311 98.0(11) . . ?
O312 Fe31 O311 79.9(9) . . ?
O322 Fe31 O302 92.1(10) . . ?
O301 Fe31 O302 81.0(9) . . ?
O321 Fe31 O302 165.7(11) . . ?
O312 Fe31 O302 91.1(11) . . ?
O311 Fe31 O302 95.5(10) . . ?
O234 C231 O231 123.5(9) . . ?
O234 C231 C232 119.2(9) . . ?
O231 C231 C232 117.1(9) . . ?
O233 C232 O232 124.8(9) . . ?
O233 C232 C231 120.8(9) . . ?
O232 C232 C231 114.3(8) . . ?
O235 C235 O236 121.8(9) . . ?
O235 C235 C235 116.0(6) . 2_655 ?
O236 C235 C235 121.9(6) . 2_655 ?
C231 O231 Fe2 112.3(6) . . ?
C232 O232 Fe2 113.9(6) . . ?
C235 O235 Fe2 113.6(6) . . ?
O232 Fe2 O232 169.1(5) . 2_655 ?
O232 Fe2 O231 90.7(3) . 2_655 ?
O232 Fe2 O231 81.8(3) 2_655 2_655 ?
O232 Fe2 O231 81.8(3) . . ?
O232 Fe2 O231 90.7(3) 2_655 . ?
O231 Fe2 O231 93.3(4) 2_655 . ?
O232 Fe2 O235 97.9(3) . 2_655 ?
O232 Fe2 O235 90.4(3) 2_655 2_655 ?
O231 Fe2 O235 93.2(3) 2_655 2_655 ?
O231 Fe2 O235 173.5(3) . 2_655 ?
O232 Fe2 O235 90.4(3) . . ?
O232 Fe2 O235 97.9(3) 2_655 . ?
O231 Fe2 O235 173.5(3) 2_655 . ?
O231 Fe2 O235 93.2(3) . . ?
O235 Fe2 O235 80.3(4) 2_655 . ?
O334 C331 O331 122.6(14) . . ?
O334 C331 C332 119.9(14) . . ?
O331 C331 C332 117.5(13) . . ?
O333 C332 O332 127.3(14) . . ?
O333 C332 C331 120.5(14) . . ?
O332 C332 C331 112.2(12) . . ?
O335 C335 O336 125.8(16) . . ?
O335 C335 C335 113.9(9) . 2_655 ?
O336 C335 C335 120.4(11) . 2_655 ?
C331 O331 Fe32 113.7(10) . . ?
C332 O332 Fe32 114.9(9) . . ?
C335 O335 Fe32 117.0(10) . . ?
O331 Fe32 O331 92.8(8) 2_655 . ?
O331 Fe32 O332 81.4(5) 2_655 2_655 ?
O331 Fe32 O332 96.8(6) . 2_655 ?
O331 Fe32 O332 96.8(6) 2_655 . ?
O331 Fe32 O332 81.4(5) . . ?
O332 Fe32 O332 177.5(9) 2_655 . ?
O331 Fe32 O335 97.5(5) 2_655 2_655 ?
O331 Fe32 O335 160.1(5) . 2_655 ?
O332 Fe32 O335 101.4(6) 2_655 2_655 ?
O332 Fe32 O335 80.5(5) . 2_655 ?
O331 Fe32 O335 160.1(5) 2_655 . ?
O331 Fe32 O335 97.5(5) . . ?
O332 Fe32 O335 80.5(5) 2_655 . ?
O332 Fe32 O335 101.4(6) . . ?
O335 Fe32 O335 78.1(7) 2_655 . ?
O244 C241 O241 126.6(7) . . ?
O244 C241 C242 119.0(7) . . ?
O241 C241 C242 114.1(6) . . ?
O243 C242 O242 125.3(7) . . ?
O243 C242 C241 119.5(6) . . ?
O242 C242 C241 115.2(6) . . ?
O246 C245 O245 126.0(6) . . ?
O246 C245 C245 120.6(4) . 2_656 ?
O245 C245 C245 113.2(3) . 2_656 ?
C241 O241 Fe3 114.8(4) . . ?
C242 O242 Fe3 113.8(4) . . ?
C245 O245 Fe3 117.2(4) . . ?
O241 Fe3 O241 92.7(3) 2_656 . ?
O241 Fe3 O245 159.32(17) 2_656 . ?
O241 Fe3 O245 97.43(19) . . ?
O241 Fe3 O245 97.43(19) 2_656 2_656 ?
O241 Fe3 O245 159.32(17) . 2_656 ?
O245 Fe3 O245 79.0(3) . 2_656 ?
O241 Fe3 O242 80.85(19) 2_656 2_656 ?
O241 Fe3 O242 97.7(2) . 2_656 ?
O245 Fe3 O242 79.98(17) . 2_656 ?
O245 Fe3 O242 101.65(18) 2_656 2_656 ?
O241 Fe3 O242 97.7(2) 2_656 . ?
O241 Fe3 O242 80.84(19) . . ?
O245 Fe3 O242 101.65(18) . . ?
O245 Fe3 O242 79.98(17) 2_656 . ?
O242 Fe3 O242 177.9(3) 2_656 . ?
O344 C341 O341 125(3) . . ?
O344 C341 C342 121(3) . . ?
O341 C341 C342 113.6(18) . . ?
O343 C342 O342 124(3) . . ?
O343 C342 C341 122(3) . . ?
O342 C342 C341 113.4(18) . . ?
O346 C345 O345 149.4(16) . . ?
C341 O341 Fe33 108.6(15) . . ?
C342 O342 Fe33 108.4(16) . . ?
C345 O345 Fe33 126(2) . . ?
O345 Fe33 O345 108(2) 2_656 . ?
O345 Fe33 O341 159.4(19) 2_656 . ?
O345 Fe33 O341 92.4(13) . . ?
O345 Fe33 O341 92.4(13) 2_656 2_656 ?
O345 Fe33 O341 159.4(19) . 2_656 ?
O341 Fe33 O341 67(3) . 2_656 ?
O345 Fe33 O342 96.0(13) 2_656 2_656 ?
O345 Fe33 O342 98.5(11) . 2_656 ?
O341 Fe33 O342 82(2) . 2_656 ?
O341 Fe33 O342 77.7(11) 2_656 2_656 ?
O345 Fe33 O342 98.6(11) 2_656 . ?
O345 Fe33 O342 96.0(13) . . ?
O341 Fe33 O342 77.7(11) . . ?
O341 Fe33 O342 81.6(19) 2_656 . ?
O342 Fe33 O342 155(3) 2_656 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.534(7) . ?
C1 S1 1.786(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 S2 1.807(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.369(7) . ?
C3 S2 1.736(5) . ?
C3 S3 1.764(5) . ?
C4 S1 1.739(5) . ?
C4 S4 1.746(5) . ?
C5 C6 1.365(6) . ?
C5 S4 1.746(6) . ?
C5 S3 1.747(6) . ?
C6 S6 1.740(6) . ?
C6 S5 1.746(6) . ?
C7 C8 1.354(7) . ?
C7 S8 1.751(5) . ?
C7 S5 1.754(5) . ?
C8 S7 1.754(5) . ?
C8 S6 1.757(5) . ?
C9 C10 1.528(7) . ?
C9 S7 1.803(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 S8 1.811(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C501 C502 1.532(8) . ?
C501 S501 1.784(7) . ?
C501 H50A 0.9900 . ?
C501 H50B 0.9900 . ?
C502 S502 1.807(7) . ?
C502 H50C 0.9900 . ?
C502 H50D 0.9900 . ?
C503 C504 1.369(8) . ?
C503 S502 1.738(7) . ?
C503 S503 1.763(7) . ?
C504 S501 1.739(7) . ?
C504 S504 1.747(7) . ?
C505 C506 1.365(7) . ?
C505 S504 1.745(8) . ?
C505 S503 1.748(7) . ?
C506 S506 1.741(7) . ?
C506 S505 1.746(8) . ?
C507 C508 1.355(8) . ?
C507 S508 1.750(7) . ?
C507 S505 1.755(7) . ?
C508 S507 1.756(7) . ?
C508 S506 1.757(7) . ?
C509 C510 1.529(9) . ?
C509 S507 1.804(7) . ?
C509 H50E 0.9900 . ?
C509 H50F 0.9900 . ?
C510 S508 1.811(7) . ?
C510 H51A 0.9900 . ?
C510 H51B 0.9900 . ?
C11 C12 1.535(7) . ?
C11 S11 1.813(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 S12 1.803(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.338(7) . ?
C13 S12 1.744(5) . ?
C13 S13 1.772(5) . ?
C14 S14 1.756(5) . ?
C14 S11 1.757(5) . ?
C15 C16 1.369(6) . ?
C15 S14 1.740(6) . ?
C15 S13 1.748(6) . ?
C16 S16 1.738(7) . ?
C16 S15 1.748(7) . ?
C17 C18 1.351(7) . ?
C17 S18 1.736(5) . ?
C17 S15 1.768(5) . ?
C18 S17 1.755(5) . ?
C18 S16 1.759(5) . ?
C19 C20 1.519(8) . ?
C19 S17 1.812(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 S18 1.784(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C511 C512 1.535(9) . ?
C511 S511 1.808(7) . ?
C511 H51C 0.9900 . ?
C511 H51D 0.9900 . ?
C512 S512 1.804(7) . ?
C512 H51E 0.9900 . ?
C512 H51F 0.9900 . ?
C513 C514 1.339(8) . ?
C513 S512 1.745(7) . ?
C513 S513 1.773(7) . ?
C514 S511 1.756(7) . ?
C514 S514 1.758(7) . ?
C515 C516 1.369(7) . ?
C515 S514 1.741(8) . ?
C515 S513 1.749(7) . ?
C516 S516 1.738(8) . ?
C516 S515 1.748(9) . ?
C517 C518 1.352(8) . ?
C517 S518 1.737(7) . ?
C517 S515 1.769(7) . ?
C518 S517 1.754(7) . ?
C518 S516 1.758(7) . ?
C519 C520 1.519(9) . ?
C519 S517 1.811(8) . ?
C519 H51G 0.9900 . ?
C519 H51H 0.9900 . ?
C520 S518 1.783(7) . ?
C520 H52A 0.9900 . ?
C520 H52B 0.9900 . ?
C21 C22 1.501(8) . ?
C21 S21 1.798(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 S22 1.817(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.343(7) . ?
C23 S22 1.758(5) . ?
C23 S23 1.765(5) . ?
C24 S21 1.751(5) . ?
C24 S24 1.758(5) . ?
C25 C26 1.372(6) . ?
C25 S23 1.738(6) . ?
C25 S24 1.747(7) . ?
C26 S26 1.740(6) . ?
C26 S25 1.747(6) . ?
C27 C28 1.357(7) . ?
C27 S28 1.752(5) . ?
C27 S25 1.752(5) . ?
C28 S27 1.738(5) . ?
C28 S26 1.761(5) . ?
C29 C30 1.501(7) . ?
C29 S27 1.819(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 S28 1.798(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C521 C522 1.500(9) . ?
C521 S521 1.797(8) . ?
C521 H52C 0.9900 . ?
C521 H52D 0.9900 . ?
C522 S522 1.813(7) . ?
C522 H52E 0.9900 . ?
C522 H52F 0.9900 . ?
C523 C524 1.347(8) . ?
C523 S522 1.765(7) . ?
C523 S523 1.771(7) . ?
C524 S521 1.752(7) . ?
C524 S524 1.760(7) . ?
C525 C526 1.374(7) . ?
C525 S523 1.736(7) . ?
C525 S524 1.747(9) . ?
C526 S526 1.740(7) . ?
C526 S525 1.746(8) . ?
C527 C528 1.356(8) . ?
C527 S528 1.749(7) . ?
C527 S525 1.756(7) . ?
C528 S527 1.742(7) . ?
C528 S526 1.761(7) . ?
C529 C530 1.495(9) . ?
C529 S527 1.820(7) . ?
C529 H52G 0.9900 . ?
C529 H52H 0.9900 . ?
C530 S528 1.788(7) . ?
C530 H53A 0.9900 . ?
C530 H53B 0.9900 . ?
C31 C32 1.523(7) . ?
C31 S31 1.801(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 S32 1.806(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.353(7) . ?
C33 S32 1.742(5) . ?
C33 S33 1.763(5) . ?
C34 S31 1.749(5) . ?
C34 S34 1.766(5) . ?
C35 C36 1.375(6) . ?
C35 S33 1.739(6) . ?
C35 S34 1.742(6) . ?
C36 S36 1.739(6) . ?
C36 S35 1.739(6) . ?
C37 C38 1.341(7) . ?
C37 S38 1.754(5) . ?
C37 S35 1.759(5) . ?
C38 S37 1.750(5) . ?
C38 S36 1.754(5) . ?
C39 C40 1.513(7) . ?
C39 S37 1.787(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 S38 1.801(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C531 C532 1.520(8) . ?
C531 S531 1.802(7) . ?
C531 H53C 0.9900 . ?
C531 H53D 0.9900 . ?
C532 S532 1.803(7) . ?
C532 H53E 0.9900 . ?
C532 H53F 0.9900 . ?
C533 C534 1.355(8) . ?
C533 S532 1.742(7) . ?
C533 S533 1.765(7) . ?
C534 S531 1.752(7) . ?
C534 S534 1.768(7) . ?
C535 C536 1.376(8) . ?
C535 S534 1.741(8) . ?
C535 S533 1.741(7) . ?
C536 S535 1.738(7) . ?
C536 S536 1.739(7) . ?
C537 C538 1.347(8) . ?
C537 S535 1.764(7) . ?
C537 S538 1.764(7) . ?
C538 S537 1.746(7) . ?
C538 S536 1.755(7) . ?
C539 C540 1.503(8) . ?
C539 S537 1.779(7) . ?
C539 H53G 0.9900 . ?
C539 H53H 0.9900 . ?
C540 S538 1.803(7) . ?
C540 H54A 0.9900 . ?
C540 H54B 0.9900 . ?
C41 C42 1.518(7) . ?
C41 S41 1.808(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 S42 1.822(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.352(7) . ?
C43 S42 1.744(5) . ?
C43 S43 1.768(5) . ?
C44 S41 1.746(5) . ?
C44 S44 1.758(5) . ?
C45 C46 1.368(6) . ?
C45 S43 1.733(6) . ?
C45 S44 1.742(6) . ?
C46 S46 1.744(6) . ?
C46 S45 1.746(6) . ?
C47 C48 1.347(7) . ?
C47 S45 1.747(5) . ?
C47 S48 1.753(5) . ?
C48 S47 1.746(5) . ?
C48 S46 1.751(5) . ?
C49 C50 1.518(7) . ?
C49 S47 1.804(6) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 S48 1.788(6) . ?
C50 H50G 0.9900 . ?
C50 H50H 0.9900 . ?
C541 C542 1.517(8) . ?
C541 S541 1.806(7) . ?
C541 H54C 0.9900 . ?
C541 H54D 0.9900 . ?
C542 S542 1.822(7) . ?
C542 H54E 0.9900 . ?
C542 H54F 0.9900 . ?
C543 C544 1.353(8) . ?
C543 S542 1.745(7) . ?
C543 S543 1.768(7) . ?
C544 S541 1.746(7) . ?
C544 S544 1.759(7) . ?
C545 C546 1.369(8) . ?
C545 S543 1.733(7) . ?
C545 S544 1.741(8) . ?
C546 S546 1.745(7) . ?
C546 S545 1.745(8) . ?
C547 C548 1.348(8) . ?
C547 S548 1.749(7) . ?
C547 S545 1.753(7) . ?
C548 S547 1.745(7) . ?
C548 S546 1.750(7) . ?
C549 C550 1.508(8) . ?
C549 S547 1.800(7) . ?
C549 H54G 0.9900 . ?
C549 H54H 0.9900 . ?
C550 S548 1.771(7) . ?
C550 H55A 0.9900 . ?
C550 H55B 0.9900 . ?
C51 C52 1.515(7) . ?
C51 S51 1.809(6) . ?
C51 H51I 0.9900 . ?
C51 H51J 0.9900 . ?
C52 S52 1.825(6) . ?
C52 H52I 0.9900 . ?
C52 H52J 0.9900 . ?
C53 C54 1.345(7) . ?
C53 S52 1.748(5) . ?
C53 S53 1.754(5) . ?
C54 S51 1.750(5) . ?
C54 S54 1.755(5) . ?
C55 C56 1.365(6) . ?
C55 S54 1.739(6) . ?
C55 S53 1.744(6) . ?
C56 S56 1.735(6) . ?
C56 S55 1.746(6) . ?
C57 C58 1.337(7) . ?
C57 S58 1.763(5) . ?
C57 S55 1.766(5) . ?
C58 S56 1.746(5) . ?
C58 S57 1.754(5) . ?
C59 C60 1.520(7) . ?
C59 S57 1.780(5) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 S58 1.799(5) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C551 C552 1.515(9) . ?
C551 S551 1.809(8) . ?
C551 H55C 0.9900 . ?
C551 H55D 0.9900 . ?
C552 S552 1.824(8) . ?
C552 H55E 0.9900 . ?
C552 H55F 0.9900 . ?
C553 C554 1.345(8) . ?
C553 S552 1.749(7) . ?
C553 S553 1.755(7) . ?
C554 S551 1.751(7) . ?
C554 S554 1.756(7) . ?
C555 C556 1.366(7) . ?
C555 S554 1.740(9) . ?
C555 S553 1.744(7) . ?
C556 S556 1.735(7) . ?
C556 S555 1.747(9) . ?
C557 C558 1.338(8) . ?
C557 S558 1.764(7) . ?
C557 S555 1.766(7) . ?
C558 S556 1.749(7) . ?
C558 S557 1.755(7) . ?
C559 C560 1.516(8) . ?
C559 S557 1.777(7) . ?
C559 H55G 0.9900 . ?
C559 H55H 0.9900 . ?
C560 S558 1.800(7) . ?
C560 H56A 0.9900 . ?
C560 H56B 0.9900 . ?
C61 C62 1.516(7) . ?
C61 S61 1.799(6) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 S62 1.823(6) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.347(7) . ?
C63 S62 1.751(5) . ?
C63 S63 1.766(5) . ?
C64 S61 1.749(5) . ?
C64 S64 1.750(5) . ?
C65 C66 1.369(6) . ?
C65 S63 1.740(6) . ?
C65 S64 1.742(6) . ?
C66 S66 1.738(6) . ?
C66 S65 1.742(6) . ?
C67 C68 1.359(7) . ?
C67 S68 1.743(5) . ?
C67 S65 1.751(5) . ?
C68 S66 1.746(5) . ?
C68 S67 1.750(5) . ?
C69 C70 1.517(7) . ?
C69 S67 1.800(5) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 S68 1.813(5) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C561 C562 1.515(9) . ?
C561 S561 1.797(7) . ?
C561 H56C 0.9900 . ?
C561 H56D 0.9900 . ?
C562 S562 1.824(7) . ?
C562 H56E 0.9900 . ?
C562 H56F 0.9900 . ?
C563 C564 1.348(8) . ?
C563 S562 1.750(7) . ?
C563 S563 1.767(7) . ?
C564 S561 1.749(7) . ?
C564 S564 1.751(7) . ?
C565 C566 1.369(8) . ?
C565 S563 1.741(8) . ?
C565 S564 1.743(8) . ?
C566 S566 1.737(8) . ?
C566 S565 1.743(7) . ?
C567 C568 1.363(8) . ?
C567 S568 1.749(7) . ?
C567 S565 1.753(7) . ?
C568 S566 1.748(7) . ?
C568 S567 1.749(7) . ?
C569 C570 1.514(8) . ?
C569 S567 1.794(7) . ?
C569 H56G 0.9900 . ?
C569 H56H 0.9900 . ?
C570 S568 1.816(7) . ?
C570 H57A 0.9900 . ?
C570 H57B 0.9900 . ?
C71 C72 1.528(7) . ?
C71 S71 1.796(5) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 S72 1.795(5) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.364(7) . ?
C73 S72 1.746(5) . ?
C73 S73 1.753(5) . ?
C74 S71 1.735(5) . ?
C74 S74 1.756(5) . ?
C75 C76 1.367(6) . ?
C75 S73 1.736(7) . ?
C75 S74 1.745(7) . ?
C76 S75 1.737(6) . ?
C76 S76 1.739(6) . ?
C77 C78 1.355(7) . ?
C77 S78 1.750(5) . ?
C77 S75 1.756(5) . ?
C78 S77 1.747(5) . ?
C78 S76 1.749(5) . ?
C79 C80 1.503(7) . ?
C79 S77 1.815(6) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 S78 1.788(6) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C571 C572 1.526(8) . ?
C571 S571 1.795(7) . ?
C571 H57C 0.9900 . ?
C571 H57D 0.9900 . ?
C572 S572 1.793(7) . ?
C572 H57E 0.9900 . ?
C572 H57F 0.9900 . ?
C573 C574 1.364(8) . ?
C573 S572 1.745(7) . ?
C573 S573 1.754(7) . ?
C574 S571 1.735(7) . ?
C574 S574 1.756(7) . ?
C575 C576 1.366(7) . ?
C575 S573 1.736(8) . ?
C575 S574 1.746(9) . ?
C576 S575 1.737(8) . ?
C576 S576 1.740(7) . ?
C577 C578 1.357(8) . ?
C577 S578 1.749(7) . ?
C577 S575 1.758(7) . ?
C578 S576 1.750(7) . ?
C578 S577 1.751(7) . ?
C579 C580 1.503(9) . ?
C579 S577 1.817(8) . ?
C579 H57G 0.9900 . ?
C579 H57H 0.9900 . ?
C580 S578 1.787(7) . ?
C580 H58A 0.9900 . ?
C580 H58B 0.9900 . ?
C81 C82 1.515(7) . ?
C81 S81 1.804(5) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 S82 1.803(5) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.343(7) . ?
C83 S82 1.746(5) . ?
C83 S83 1.767(5) . ?
C84 S81 1.743(5) . ?
C84 S84 1.759(5) . ?
C85 C86 1.364(6) . ?
C85 S83 1.745(6) . ?
C85 S84 1.751(6) . ?
C86 S85 1.739(6) . ?
C86 S86 1.741(6) . ?
C87 C88 1.340(7) . ?
C87 S88 1.752(5) . ?
C87 S85 1.758(5) . ?
C88 S87 1.756(5) . ?
C88 S86 1.765(5) . ?
C89 C90 1.535(7) . ?
C89 S87 1.802(6) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 S88 1.788(6) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C581 C582 1.516(8) . ?
C581 S581 1.803(7) . ?
C581 H58C 0.9900 . ?
C581 H58D 0.9900 . ?
C582 S582 1.799(7) . ?
C582 H58E 0.9900 . ?
C582 H58F 0.9900 . ?
C583 C584 1.347(8) . ?
C583 S582 1.747(7) . ?
C583 S583 1.767(7) . ?
C584 S581 1.753(7) . ?
C584 S584 1.761(7) . ?
C585 C586 1.364(8) . ?
C585 S583 1.744(7) . ?
C585 S584 1.749(8) . ?
C586 S585 1.738(8) . ?
C586 S586 1.741(8) . ?
C587 C588 1.341(8) . ?
C587 S588 1.753(7) . ?
C587 S585 1.759(7) . ?
C588 S587 1.756(7) . ?
C588 S586 1.765(7) . ?
C589 C590 1.533(9) . ?
C589 S587 1.800(7) . ?
C589 H58G 0.9900 . ?
C589 H58H 0.9900 . ?
C590 S588 1.789(8) . ?
C590 H59C 0.9900 . ?
C590 H59D 0.9900 . ?
C91 C92 1.531(7) . ?
C91 S91 1.804(6) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 S92 1.800(5) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.347(7) . ?
C93 S92 1.748(5) . ?
C93 S93 1.752(5) . ?
C94 S91 1.755(5) . ?
C94 S94 1.757(5) . ?
C95 C96 1.373(6) . ?
C95 S93 1.742(6) . ?
C95 S94 1.751(6) . ?
C96 S96 1.737(6) . ?
C96 S95 1.742(6) . ?
C97 C98 1.343(7) . ?
C97 S98 1.749(5) . ?
C97 S95 1.757(5) . ?
C98 S97 1.753(5) . ?
C98 S96 1.766(5) . ?
C99 C100 1.507(8) . ?
C99 S97 1.805(6) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 S98 1.774(6) . ?
C100 H10C 0.9900 . ?
C100 H10D 0.9900 . ?
C591 C592 1.532(9) . ?
C591 S591 1.800(7) . ?
C591 H59E 0.9900 . ?
C591 H59F 0.9900 . ?
C592 S592 1.802(7) . ?
C592 H59G 0.9900 . ?
C592 H59H 0.9900 . ?
C593 C594 1.348(8) . ?
C593 S592 1.751(7) . ?
C593 S593 1.752(7) . ?
C594 S591 1.754(7) . ?
C594 S594 1.761(7) . ?
C595 C596 1.373(8) . ?
C595 S593 1.743(7) . ?
C595 S594 1.751(8) . ?
C596 S596 1.738(8) . ?
C596 S595 1.743(7) . ?
C597 C598 1.344(8) . ?
C597 S598 1.750(7) . ?
C597 S595 1.759(7) . ?
C598 S597 1.754(7) . ?
C598 S596 1.766(7) . ?
C599 C600 1.507(9) . ?
C599 S597 1.804(8) . ?
C599 H59I 0.9900 . ?
C599 H59J 0.9900 . ?
C600 S598 1.774(7) . ?
C600 H60C 0.9900 . ?
C600 H60D 0.9900 . ?
C101 C102 1.510(8) . ?
C101 S101 1.786(6) . ?
C101 H10E 0.9900 . ?
C101 H10F 0.9900 . ?
C102 S102 1.812(6) . ?
C102 H10G 0.9900 . ?
C102 H10H 0.9900 . ?
C103 C104 1.350(7) . ?
C103 S102 1.747(5) . ?
C103 S103 1.760(5) . ?
C104 S101 1.760(5) . ?
C104 S104 1.762(5) . ?
C105 C106 1.366(6) . ?
C105 S103 1.736(6) . ?
C105 S104 1.749(6) . ?
C106 S105 1.738(6) . ?
C106 S106 1.749(6) . ?
C107 C108 1.347(7) . ?
C107 S105 1.749(5) . ?
C107 S108 1.748(5) . ?
C108 S107 1.750(5) . ?
C108 S106 1.753(5) . ?
C109 C110 1.519(7) . ?
C109 S107 1.820(5) . ?
C109 H10I 0.9900 . ?
C109 H10J 0.9900 . ?
C110 S108 1.790(5) . ?
C110 H11C 0.9900 . ?
C110 H11D 0.9900 . ?
C601 C602 1.509(9) . ?
C601 S601 1.786(7) . ?
C601 H60E 0.9900 . ?
C601 H60F 0.9900 . ?
C602 S602 1.812(8) . ?
C602 H60G 0.9900 . ?
C602 H60H 0.9900 . ?
C603 C604 1.352(8) . ?
C603 S602 1.746(7) . ?
C603 S603 1.760(7) . ?
C604 S601 1.761(7) . ?
C604 S604 1.764(7) . ?
C605 C606 1.367(7) . ?
C605 S603 1.736(7) . ?
C605 S604 1.750(8) . ?
C606 S605 1.738(9) . ?
C606 S606 1.751(7) . ?
C607 C608 1.347(8) . ?
C607 S608 1.747(7) . ?
C607 S605 1.751(7) . ?
C608 S607 1.752(7) . ?
C608 S606 1.753(7) . ?
C609 C610 1.517(9) . ?
C609 S607 1.822(7) . ?
C609 H60I 0.9900 . ?
C609 H60J 0.9900 . ?
C610 S608 1.787(7) . ?
C610 H61C 0.9900 . ?
C610 H61D 0.9900 . ?
C111 C112 1.509(7) . ?
C111 S111 1.810(5) . ?
C111 H11E 0.9900 . ?
C111 H11F 0.9900 . ?
C112 S112 1.801(5) . ?
C112 H11G 0.9900 . ?
C112 H11H 0.9900 . ?
C113 C114 1.356(7) . ?
C113 S113 1.749(5) . ?
C113 S112 1.752(5) . ?
C114 S111 1.746(5) . ?
C114 S114 1.764(5) . ?
C115 C116 1.372(6) . ?
C115 S113 1.735(7) . ?
C115 S114 1.738(7) . ?
C116 S115 1.742(6) . ?
C116 S116 1.746(6) . ?
C117 C118 1.349(7) . ?
C117 S115 1.755(5) . ?
C117 S118 1.758(5) . ?
C118 S117 1.745(5) . ?
C118 S116 1.750(5) . ?
C119 C120 1.526(7) . ?
C119 S117 1.810(5) . ?
C119 H11I 0.9900 . ?
C119 H11J 0.9900 . ?
C120 S118 1.805(6) . ?
C120 H12C 0.9900 . ?
C120 H12D 0.9900 . ?
C611 C612 1.508(9) . ?
C611 S611 1.810(7) . ?
C611 H61E 0.9900 . ?
C611 H61F 0.9900 . ?
C612 S612 1.800(7) . ?
C612 H61G 0.9900 . ?
C612 H61H 0.9900 . ?
C613 C614 1.357(8) . ?
C613 S613 1.750(7) . ?
C613 S612 1.753(7) . ?
C614 S611 1.746(7) . ?
C614 S614 1.764(7) . ?
C615 C616 1.373(7) . ?
C615 S613 1.735(9) . ?
C615 S614 1.738(8) . ?
C616 S615 1.742(7) . ?
C616 S616 1.746(7) . ?
C617 C618 1.351(8) . ?
C617 S618 1.756(7) . ?
C617 S615 1.756(7) . ?
C618 S617 1.748(7) . ?
C618 S616 1.751(7) . ?
C619 C620 1.524(8) . ?
C619 S617 1.812(7) . ?
C619 H61I 0.9900 . ?
C619 H61J 0.9900 . ?
C620 S618 1.800(7) . ?
C620 H62C 0.9900 . ?
C620 H62D 0.9900 . ?
C201 O204 1.240(8) . ?
C201 O201 1.254(9) . ?
C201 C202 1.561(10) . ?
C202 O203 1.230(9) . ?
C202 O202 1.270(8) . ?
C211 O214 1.241(8) . ?
C211 O211 1.276(8) . ?
C211 C212 1.544(10) . ?
C212 O213 1.220(9) . ?
C212 O212 1.286(8) . ?
C221 O221 1.250(9) . ?
C221 O224 1.329(9) . ?
C221 C222 1.469(11) . ?
C222 O223 1.253(9) . ?
C222 O222 1.256(9) . ?
O201 Fe1 2.009(5) . ?
O202 Fe1 2.016(5) . ?
O211 Fe1 2.031(5) . ?
O212 Fe1 2.010(5) . ?
O221 Fe1 2.004(5) . ?
O222 Fe1 2.012(5) . ?
C301 O304 1.241(18) . ?
C301 O301 1.260(19) . ?
C301 C302 1.56(2) . ?
C302 O303 1.230(19) . ?
C302 O302 1.281(18) . ?
C311 O314 1.240(18) . ?
C311 O311 1.250(19) . ?
C311 C312 1.543(19) . ?
C312 O313 1.212(19) . ?
C312 O312 1.287(18) . ?
C321 O321 1.262(19) . ?
C321 O324 1.329(19) . ?
C321 C322 1.442(19) . ?
C322 O323 1.236(19) . ?
C322 O322 1.242(19) . ?
O301 Fe31 1.992(15) . ?
O302 Fe31 2.038(16) . ?
O311 Fe31 2.030(15) . ?
O312 Fe31 2.014(15) . ?
O321 Fe31 2.005(16) . ?
O322 Fe31 1.981(16) . ?
C231 O234 1.261(11) . ?
C231 O231 1.270(10) . ?
C231 C232 1.511(12) . ?
C232 O233 1.237(10) . ?
C232 O232 1.290(11) . ?
C235 O235 1.274(13) . ?
C235 O236 1.280(13) . ?
C235 C235 1.52(2) 2_655 ?
O231 Fe2 2.019(7) . ?
O232 Fe2 1.990(7) . ?
O235 Fe2 2.053(7) . ?
Fe2 O232 1.990(7) 2_655 ?
Fe2 O231 2.019(7) 2_655 ?
Fe2 O235 2.053(7) 2_655 ?
C331 O334 1.258(15) . ?
C331 O331 1.275(14) . ?
C331 C332 1.507(16) . ?
C332 O333 1.252(14) . ?
C332 O332 1.299(15) . ?
C335 O335 1.226(18) . ?
C335 O336 1.265(17) . ?
C335 C335 1.54(3) 2_655 ?
O331 Fe32 1.970(11) . ?
O332 Fe32 1.997(11) . ?
O335 Fe32 2.008(11) . ?
Fe32 O331 1.970(11) 2_655 ?
Fe32 O332 1.997(11) 2_655 ?
Fe32 O335 2.008(11) 2_655 ?
C241 O244 1.232(8) . ?
C241 O241 1.281(8) . ?
C241 C242 1.527(9) . ?
C242 O243 1.247(8) . ?
C242 O242 1.277(8) . ?
C245 O246 1.195(7) . ?
C245 O245 1.251(8) . ?
C245 C245 1.573(12) 2_656 ?
O241 Fe3 2.003(4) . ?
O242 Fe3 2.020(5) . ?
O245 Fe3 2.013(5) . ?
Fe3 O241 2.003(4) 2_656 ?
Fe3 O245 2.013(5) 2_656 ?
Fe3 O242 2.020(5) 2_656 ?
C341 O344 1.239(19) . ?
C341 O341 1.295(18) . ?
C341 C342 1.528(19) . ?
C342 O343 1.241(18) . ?
C342 O342 1.290(19) . ?
C345 O346 1.166(17) . ?
C345 O345 1.196(19) . ?
O341 Fe33 2.037(18) . ?
O342 Fe33 2.045(17) . ?
O345 Fe33 2.013(17) . ?
Fe33 O345 2.013(17) 2_656 ?
Fe33 O341 2.037(18) 2_656 ?
Fe33 O342 2.045(17) 2_656 ?
