Electronic Supplementary Material for CrystEngComm
This Journal is (c) The Royal Society of Chemistry 2007

data_global

_journal_coden_Cambridge         1350

loop_
_publ_author_name
'Peter Day'
'Hiroki Akutsu'
'W. Clegg'
'Steven Firth'
'Ross W. Harrington'
'Peter N. Horton'
'M. Hursthouse'
'Lee Martin'
'Paul McMillan'
'Shinichi Nakatsuji'
'Jun-ichi Yamada'

_publ_contact_author_name        'Peter Day'
_publ_contact_author_address     
;
Davy-Faraday Research Laboratory
The Royal Institution of Great Britain
21 Albemarle Street
London
W1X 4BS
UNITED KINGDOM
;

_publ_requested_journal          CrystEngComm
_publ_contact_author_email       PDAY@RI.AC.UK

_publ_section_title              
;
Metallic molecular crystals containing chiral or
racemic guest molecules
;

data_I
_database_code_depnum_ccdc_archive 'CCDC 651824'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H46 Fe N O13 S32'
_chemical_formula_weight         1998.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5456(6)
_cell_length_b                   11.1348(7)
_cell_length_c                   37.703(2)
_cell_angle_alpha                82.050(2)
_cell_angle_beta                 86.294(2)
_cell_angle_gamma                66.254(2)
_cell_volume                     3632.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    7661
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      29.07

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.00
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2038
_exptl_absorpt_coefficient_mu    1.190
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.977
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.6814
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_measurement_device_type  'Bruker APEX2 CCD diffractometer'
_diffrn_measurement_method       'thin-slice \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        10
_diffrn_reflns_number            39313
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0729
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         29.14
_reflns_number_total             20844
_reflns_number_gt                13671
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0447P)^2^+0.4017P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0020(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         20844
_refine_ls_number_parameters     996
_refine_ls_number_restraints     365
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_ref         0.1099
_refine_ls_wR_factor_gt          0.0970
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Fe Fe 0.03086(5) 0.16584(5) 0.247854(12) 0.02359(11) Uani 1 1 d . . .
N1 N 0.3651(3) 0.5563(3) 0.23228(8) 0.0300(7) Uani 1 1 d D . .
H1A H 0.296(3) 0.530(3) 0.2278(8) 0.045 Uiso 1 1 d D . .
H1B H 0.432(3) 0.495(2) 0.2464(7) 0.045 Uiso 1 1 d D . .
H1C H 0.413(3) 0.569(3) 0.2124(6) 0.045 Uiso 1 1 d D . .
H1D H 0.328(3) 0.629(2) 0.2411(8) 0.045 Uiso 1 1 d D . .
O1 O 0.1719(3) 0.2073(2) 0.27657(6) 0.0262(5) Uani 1 1 d . . .
O2 O 0.0405(3) 0.3243(2) 0.21606(6) 0.0261(5) Uani 1 1 d . . .
O3 O 0.2882(3) 0.3457(3) 0.27637(6) 0.0367(6) Uani 1 1 d . . .
O4 O 0.1541(3) 0.4673(2) 0.21005(6) 0.0297(5) Uani 1 1 d . . .
O5 O -0.1450(3) 0.2630(2) 0.27883(6) 0.0286(5) Uani 1 1 d . . .
O6 O -0.1419(3) 0.1883(2) 0.21634(6) 0.0297(5) Uani 1 1 d . . .
O7 O -0.3940(3) 0.3894(2) 0.27610(6) 0.0309(5) Uani 1 1 d . . .
O8 O -0.3780(3) 0.3406(2) 0.20448(6) 0.0360(6) Uani 1 1 d . . .
O9 O 0.0736(3) -0.0075(2) 0.27843(6) 0.0263(5) Uani 1 1 d . . .
O10 O 0.1814(3) 0.0438(2) 0.21619(6) 0.0275(5) Uani 1 1 d . . .
O11 O 0.2090(3) -0.2264(2) 0.27913(6) 0.0282(5) Uani 1 1 d . . .
O12 O 0.3156(3) -0.1704(2) 0.21154(6) 0.0318(5) Uani 1 1 d . . .
S1 S 0.68059(9) 0.53484(8) 0.37437(2) 0.02297(16) Uani 1 1 d . . .
S2 S 1.02640(9) 0.26599(8) 0.39787(2) 0.02386(16) Uani 1 1 d . . .
S3 S 0.65152(9) 0.55649(8) 0.45211(2) 0.02219(16) Uani 1 1 d . . .
S4 S 0.94300(9) 0.33224(8) 0.47078(2) 0.02309(16) Uani 1 1 d . . .
S5 S 0.60474(9) 0.62366(8) 0.53270(2) 0.02331(16) Uani 1 1 d . . .
S6 S 0.89581(9) 0.40188(8) 0.55329(2) 0.02264(16) Uani 1 1 d . . .
S7 S 0.52435(9) 0.71079(8) 0.60337(2) 0.02199(16) Uani 1 1 d . . .
S8 S 0.86161(9) 0.43905(8) 0.63065(2) 0.02424(17) Uani 1 1 d . . .
S9 S 0.76626(9) -0.22839(8) 0.39661(2) 0.02162(16) Uani 1 1 d . . .
S10 S 0.84544(10) 0.05302(8) 0.36990(2) 0.02477(17) Uani 1 1 d . . .
S11 S 0.73460(9) -0.14781(8) 0.468104(19) 0.02200(16) Uani 1 1 d . . .
S12 S 0.81298(10) 0.08235(8) 0.44735(2) 0.02290(16) Uani 1 1 d . . .
S13 S 0.67083(9) -0.07977(8) 0.54860(2) 0.02212(16) Uani 1 1 d . . .
S14 S 0.74867(10) 0.15160(8) 0.52970(2) 0.02342(16) Uani 1 1 d . . .
S15 S 0.62008(9) -0.04583(8) 0.62589(2) 0.02281(16) Uani 1 1 d . . .
S16 S 0.69948(10) 0.23429(8) 0.60120(2) 0.02603(18) Uani 1 1 d . . .
S17 S 0.90350(9) 0.55786(9) 0.14041(2) 0.02758(18) Uani 1 1 d . . .
S18 S 0.50521(9) 0.73270(8) 0.14943(2) 0.02456(17) Uani 1 1 d . . .
S19 S 0.83488(9) 0.58679(9) 0.06358(2) 0.02572(17) Uani 1 1 d . . .
S20 S 0.50297(9) 0.72820(8) 0.07157(2) 0.02505(17) Uani 1 1 d . . .
S21 S 0.78487(9) 0.56261(9) -0.01954(2) 0.02588(17) Uani 1 1 d . . .
S22 S 0.45210(9) 0.69621(9) -0.00928(2) 0.02664(18) Uani 1 1 d . . .
S23 S 0.76985(10) 0.49037(9) -0.09035(2) 0.02915(18) Uani 1 1 d . . .
S24 S 0.37718(10) 0.65212(9) -0.08055(2) 0.03009(19) Uani 1 1 d . . .
S25 S 1.15716(10) -0.16695(9) 0.11843(2) 0.0314(2) Uani 1 1 d . . .
S26 S 0.76334(10) -0.00688(9) 0.13179(2) 0.02890(18) Uani 1 1 d . . .
S27 S 1.07544(9) -0.16902(9) 0.04465(2) 0.02629(17) Uani 1 1 d . . .
S28 S 0.74413(9) -0.04014(9) 0.05647(2) 0.02747(18) Uani 1 1 d . . .
S29 S 1.01886(9) -0.19590(9) -0.03622(2) 0.02614(17) Uani 1 1 d . . .
S30 S 0.68754(9) -0.06317(9) -0.02518(2) 0.02593(17) Uani 1 1 d . . .
S31 S 1.00170(9) -0.22796(9) -0.11173(2) 0.02789(18) Uani 1 1 d . . .
S32 S 0.60309(9) -0.06556(9) -0.09815(2) 0.02614(17) Uani 1 1 d . . .
C1 C 0.2036(4) 0.3061(3) 0.26317(8) 0.0253(7) Uani 1 1 d . . .
C2 C 0.1284(4) 0.3740(3) 0.22640(8) 0.0245(7) Uani 1 1 d . . .
C3 C -0.2739(4) 0.3155(3) 0.26308(8) 0.0237(6) Uani 1 1 d . . .
C4 C -0.2696(4) 0.2810(3) 0.22432(9) 0.0260(7) Uani 1 1 d . . .
C5 C 0.1673(4) -0.1117(3) 0.26520(8) 0.0234(6) Uani 1 1 d . . .
C6 C 0.2299(4) -0.0800(3) 0.22760(8) 0.0227(6) Uani 1 1 d . . .
C7 C 0.7755(3) 0.3876(3) 0.35276(8) 0.0212(6) Uani 1 1 d . . .
H7A H 0.7438 0.3175 0.3647 0.025 Uiso 1 1 calc R . .
H7B H 0.7423 0.4066 0.3275 0.025 Uiso 1 1 calc R . .
C8 C 0.9483(4) 0.3373(3) 0.35364(8) 0.0223(6) Uani 1 1 d . . .
H8A H 0.9789 0.4114 0.3450 0.027 Uiso 1 1 calc R . .
H8B H 0.9929 0.2696 0.3370 0.027 Uiso 1 1 calc R . .
C9 C 0.7592(4) 0.4742(3) 0.41700(8) 0.0197(6) Uani 1 1 d . . .
C10 C 0.8929(3) 0.3719(3) 0.42530(8) 0.0197(6) Uani 1 1 d . . .
C11 C 0.7861(4) 0.4641(3) 0.48497(8) 0.0213(6) Uani 1 1 d . . .
C12 C 0.7656(4) 0.4931(3) 0.51945(8) 0.0220(6) Uani 1 1 d . . .
C13 C 0.6582(4) 0.5980(3) 0.57761(8) 0.0203(6) Uani 1 1 d . . .
C14 C 0.7907(4) 0.4956(3) 0.58726(8) 0.0203(6) Uani 1 1 d . . .
C15 C 0.6028(4) 0.6519(3) 0.64817(8) 0.0251(7) Uani 1 1 d . . .
H15A H 0.6761 0.6917 0.6517 0.030 Uiso 1 1 calc R . .
H15B H 0.5187 0.6827 0.6659 0.030 Uiso 1 1 calc R . .
C16 C 0.6824(4) 0.5050(3) 0.65527(8) 0.0254(7) Uani 1 1 d . . .
H16A H 0.6137 0.4647 0.6487 0.031 Uiso 1 1 calc R . .
H16B H 0.7030 0.4794 0.6812 0.031 Uiso 1 1 calc R . .
C17 C 0.7839(4) -0.1539(3) 0.35172(8) 0.0237(6) Uani 1 1 d . . .
H17A H 0.8123 -0.2220 0.3352 0.028 Uiso 1 1 calc R . .
H17B H 0.6831 -0.0843 0.3442 0.028 Uiso 1 1 calc R . .
C18 C 0.9008(4) -0.0937(3) 0.34817(8) 0.0237(6) Uani 1 1 d . . .
H18A H 0.9190 -0.0716 0.3224 0.028 Uiso 1 1 calc R . .
H18B H 0.9985 -0.1602 0.3585 0.028 Uiso 1 1 calc R . .
C19 C 0.7715(3) -0.1130(3) 0.42266(8) 0.0199(6) Uani 1 1 d . . .
C20 C 0.8061(3) -0.0069(3) 0.41308(8) 0.0196(6) Uani 1 1 d . . .
C21 C 0.7523(3) -0.0095(3) 0.48100(8) 0.0210(6) Uani 1 1 d . . .
C22 C 0.7249(3) 0.0185(3) 0.51549(8) 0.0207(6) Uani 1 1 d . . .
C23 C 0.6607(3) 0.0145(3) 0.58299(8) 0.0194(6) Uani 1 1 d . . .
C24 C 0.6941(3) 0.1212(3) 0.57426(8) 0.0204(6) Uani 1 1 d . . .
C25 C 0.7194(4) 0.0207(3) 0.65172(8) 0.0234(6) Uani 1 1 d . . .
H25A H 0.7102 -0.0079 0.6775 0.028 Uiso 1 1 calc R . .
H25B H 0.8294 -0.0151 0.6451 0.028 Uiso 1 1 calc R . .
C26 C 0.6554(4) 0.1703(3) 0.64533(8) 0.0247(7) Uani 1 1 d . . .
H26A H 0.6970 0.2028 0.6635 0.030 Uiso 1 1 calc R . .
H26B H 0.5428 0.2052 0.6486 0.030 Uiso 1 1 calc R . .
C27 C 0.7871(4) 0.5869(4) 0.18024(9) 0.0317(8) Uani 1 1 d . . .
H27A H 0.7469 0.5170 0.1855 0.038 Uiso 1 1 calc R . .
H27B H 0.8524 0.5791 0.2005 0.038 Uiso 1 1 calc R . .
C28 C 0.6544(4) 0.7196(3) 0.17797(9) 0.0296(7) Uani 1 1 d . . .
H28A H 0.6921 0.7892 0.1690 0.036 Uiso 1 1 calc R . .
H28B H 0.6117 0.7359 0.2023 0.036 Uiso 1 1 calc R . .
C29 C 0.7641(4) 0.6156(3) 0.10712(8) 0.0243(7) Uani 1 1 d . . .
C30 C 0.6117(3) 0.6817(3) 0.11065(8) 0.0227(6) Uani 1 1 d . . .
C31 C 0.6553(3) 0.6468(3) 0.04402(8) 0.0230(6) Uani 1 1 d . . .
C32 C 0.6333(3) 0.6339(3) 0.00968(8) 0.0229(6) Uani 1 1 d . . .
C33 C 0.6679(4) 0.5653(3) -0.05383(8) 0.0223(6) Uani 1 1 d . . .
C34 C 0.5160(4) 0.6268(3) -0.04912(8) 0.0230(6) Uani 1 1 d . . .
C35 C 0.6287(4) 0.5365(4) -0.12499(9) 0.0313(8) Uani 1 1 d . . .
H35A H 0.6778 0.5478 -0.1484 0.038 Uiso 1 1 calc R . .
H35B H 0.5959 0.4628 -0.1252 0.038 Uiso 1 1 calc R . .
C36 C 0.4881(4) 0.6614(3) -0.12111(8) 0.0306(8) Uani 1 1 d . . .
H36A H 0.4217 0.6811 -0.1421 0.037 Uiso 1 1 calc R . .
H36B H 0.5202 0.7356 -0.1213 0.037 Uiso 1 1 calc R . .
C37 C 1.0501(4) -0.1791(4) 0.15877(9) 0.0328(8) Uani 1 1 d . . .
H37A H 1.0128 -0.2499 0.1582 0.039 Uiso 1 1 calc R . .
H37B H 1.1187 -0.2043 0.1796 0.039 Uiso 1 1 calc R . .
C38 C 0.9152(4) -0.0515(4) 0.16365(9) 0.0328(8) Uani 1 1 d . . .
H38A H 0.9517 0.0208 0.1616 0.039 Uiso 1 1 calc R . .
H38B H 0.8729 -0.0592 0.1881 0.039 Uiso 1 1 calc R . .
C39 C 1.0134(4) -0.1247(3) 0.08725(8) 0.0240(7) Uani 1 1 d . . .
C40 C 0.8611(4) -0.0644(3) 0.09284(8) 0.0227(6) Uani 1 1 d . . .
C41 C 0.8945(3) -0.1085(3) 0.02702(8) 0.0235(6) Uani 1 1 d . . .
C42 C 0.8686(4) -0.1200(3) -0.00734(8) 0.0235(6) Uani 1 1 d . . .
C43 C 0.9032(4) -0.1703(3) -0.07283(8) 0.0210(6) Uani 1 1 d . . .
C44 C 0.7502(4) -0.1085(3) -0.06768(8) 0.0219(6) Uani 1 1 d . . .
C45 C 0.8469(4) -0.2216(3) -0.13819(8) 0.0252(7) Uani 1 1 d . . .
H45A H 0.8849 -0.2380 -0.1629 0.030 Uiso 1 1 calc R . .
H45B H 0.8144 -0.2933 -0.1280 0.030 Uiso 1 1 calc R . .
C46 C 0.7094(4) -0.0908(3) -0.13978(8) 0.0261(7) Uani 1 1 d . . .
H46A H 0.6403 -0.0865 -0.1589 0.031 Uiso 1 1 calc R . .
H46B H 0.7444 -0.0182 -0.1464 0.031 Uiso 1 1 calc R . .
C47 C 0.5884(15) 0.8157(11) 0.2744(5) 0.026(2) Uani 0.585(10) 1 d PDU A 1
H47 H 0.4817 0.8635 0.2776 0.031 Uiso 0.585(10) 1 calc PR A 1
C48 C 0.6491(13) 0.6792(11) 0.2791(5) 0.028(2) Uani 0.585(10) 1 d PDU A 1
H48 H 0.5833 0.6340 0.2850 0.034 Uiso 0.585(10) 1 calc PR A 1
C49 C 0.8040(13) 0.6082(11) 0.2753(5) 0.028(2) Uani 0.585(10) 1 d PDU A 1
H49 H 0.8447 0.5143 0.2787 0.034 Uiso 0.585(10) 1 calc PR A 1
C50 C 0.8999(13) 0.6732(10) 0.2666(5) 0.031(3) Uani 0.585(10) 1 d PDU A 1
H50 H 1.0072 0.6246 0.2646 0.037 Uiso 0.585(10) 1 calc PR A 1
C51 C 0.8386(12) 0.8103(10) 0.2609(5) 0.027(2) Uani 0.585(10) 1 d PDU A 1
H51 H 0.9047 0.8546 0.2540 0.032 Uiso 0.585(10) 1 calc PR A 1
C52 C 0.6832(12) 0.8843(7) 0.2648(4) 0.023(2) Uani 0.585(10) 1 d PDU A 1
C53 C 0.6164(8) 1.0339(6) 0.26012(15) 0.0284(15) Uani 0.585(10) 1 d PDU A 1
H53 H 0.7030 1.0635 0.2583 0.034 Uiso 0.585(10) 1 calc PR A 1
O13 O 0.5289(7) 1.0769(5) 0.29176(13) 0.0340(15) Uani 0.585(10) 1 d PDU A 1
H13 H 0.4583 1.1516 0.2866 0.051 Uiso 0.585(10) 1 calc PR A 1
C54 C 0.5270(4) 1.0847(4) 0.22407(10) 0.0392(9) Uani 0.585(10) 1 d PDU A 1
H54A H 0.4838 1.1816 0.2205 0.059 Uiso 0.585(10) 1 calc PR A 1
H54B H 0.4441 1.0537 0.2249 0.059 Uiso 0.585(10) 1 calc PR A 1
H54C H 0.5970 1.0507 0.2042 0.059 Uiso 0.585(10) 1 calc PR A 1
C47X C 0.595(2) 0.7839(15) 0.2747(8) 0.027(3) Uani 0.415(10) 1 d PDU A 2
H47X H 0.4873 0.8086 0.2771 0.032 Uiso 0.415(10) 1 calc PR A 2
C48X C 0.690(2) 0.6518(16) 0.2788(8) 0.035(4) Uani 0.415(10) 1 d PDU A 2
H48X H 0.6497 0.5861 0.2843 0.042 Uiso 0.415(10) 1 calc PR A 2
C49X C 0.8449(18) 0.6170(15) 0.2748(7) 0.029(4) Uani 0.415(10) 1 d PDU A 2
H49X H 0.9131 0.5265 0.2781 0.034 Uiso 0.415(10) 1 calc PR A 2
C50X C 0.9015(17) 0.7130(15) 0.2661(6) 0.027(3) Uani 0.415(10) 1 d PDU A 2
H50X H 1.0085 0.6871 0.2624 0.032 Uiso 0.415(10) 1 calc PR A 2
C51X C 0.8078(17) 0.8452(14) 0.2625(6) 0.021(2) Uani 0.415(10) 1 d PDU A 2
H51X H 0.8497 0.9100 0.2570 0.025 Uiso 0.415(10) 1 calc PR A 2
C52X C 0.6507(17) 0.8827(11) 0.2670(7) 0.028(3) Uani 0.415(10) 1 d PDU A 2
C53X C 0.5388(12) 1.0253(8) 0.2603(2) 0.030(2) Uani 0.415(10) 1 d PDU A 2
H53X H 0.4353 1.0330 0.2695 0.036 Uiso 0.415(10) 1 calc PR A 2
O13X O 0.5928(10) 1.1004(7) 0.2801(2) 0.038(2) Uani 0.415(10) 1 d PDU A 2
H13X H 0.5181 1.1670 0.2859 0.058 Uiso 0.415(10) 1 calc PR A 2
C54X C 0.5270(4) 1.0847(4) 0.22407(10) 0.0392(9) Uani 0.415(10) 1 d PDU A 2
H54D H 0.4536 1.1771 0.2226 0.059 Uiso 0.415(10) 1 calc PR A 2
H54E H 0.4919 1.0367 0.2093 0.059 Uiso 0.415(10) 1 calc PR A 2
H54F H 0.6274 1.0813 0.2154 0.059 Uiso 0.415(10) 1 calc PR A 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe 0.0250(2) 0.0242(2) 0.0208(2) -0.00597(18) 0.00057(18) -0.0080(2)
N1 0.0258(15) 0.0296(16) 0.0336(16) -0.0025(12) -0.0047(12) -0.0098(13)
O1 0.0276(12) 0.0280(12) 0.0226(11) -0.0012(9) -0.0023(9) -0.0110(10)
O2 0.0292(12) 0.0258(12) 0.0235(11) -0.0031(9) -0.0038(9) -0.0106(10)
O3 0.0456(16) 0.0425(15) 0.0311(13) 0.0007(11) -0.0133(12) -0.0267(13)
O4 0.0334(13) 0.0308(13) 0.0269(12) 0.0012(10) -0.0044(10) -0.0157(11)
O5 0.0237(12) 0.0329(13) 0.0253(12) -0.0104(10) -0.0014(9) -0.0049(10)
O6 0.0274(12) 0.0338(13) 0.0289(12) -0.0113(10) -0.0014(10) -0.0107(11)
O7 0.0244(12) 0.0357(14) 0.0301(13) -0.0114(10) 0.0001(10) -0.0072(11)
O8 0.0352(14) 0.0379(14) 0.0297(13) -0.0075(11) -0.0099(11) -0.0069(12)
O9 0.0311(13) 0.0264(12) 0.0231(11) -0.0074(9) 0.0061(10) -0.0127(10)
O10 0.0321(13) 0.0254(12) 0.0216(11) -0.0028(9) 0.0039(10) -0.0085(10)
O11 0.0324(13) 0.0256(12) 0.0274(12) -0.0032(9) 0.0005(10) -0.0125(10)
O12 0.0333(14) 0.0302(13) 0.0250(12) -0.0080(10) 0.0047(10) -0.0047(11)
S1 0.0297(4) 0.0186(4) 0.0175(4) -0.0043(3) -0.0049(3) -0.0050(3)
S2 0.0253(4) 0.0235(4) 0.0187(4) -0.0046(3) -0.0020(3) -0.0046(3)
S3 0.0266(4) 0.0215(4) 0.0169(3) -0.0037(3) -0.0009(3) -0.0075(3)
S4 0.0276(4) 0.0237(4) 0.0166(4) -0.0031(3) -0.0025(3) -0.0082(3)
S5 0.0277(4) 0.0236(4) 0.0173(4) -0.0036(3) -0.0024(3) -0.0083(3)
S6 0.0266(4) 0.0232(4) 0.0169(4) -0.0041(3) -0.0007(3) -0.0081(3)
S7 0.0262(4) 0.0207(4) 0.0178(4) -0.0036(3) -0.0014(3) -0.0075(3)
S8 0.0293(4) 0.0229(4) 0.0182(4) -0.0033(3) -0.0040(3) -0.0073(3)
S9 0.0305(4) 0.0208(4) 0.0169(3) -0.0042(3) 0.0005(3) -0.0132(3)
S10 0.0386(5) 0.0200(4) 0.0176(4) -0.0032(3) 0.0027(3) -0.0137(4)
S11 0.0305(4) 0.0227(4) 0.0156(3) -0.0034(3) 0.0007(3) -0.0133(3)
S12 0.0328(4) 0.0217(4) 0.0173(4) -0.0043(3) -0.0008(3) -0.0133(3)
S13 0.0293(4) 0.0228(4) 0.0170(3) -0.0047(3) -0.0007(3) -0.0125(3)
S14 0.0341(4) 0.0221(4) 0.0170(4) -0.0044(3) 0.0016(3) -0.0139(3)
S15 0.0310(4) 0.0234(4) 0.0178(4) -0.0051(3) 0.0026(3) -0.0144(3)
S16 0.0420(5) 0.0214(4) 0.0186(4) -0.0057(3) 0.0027(3) -0.0161(4)
S17 0.0196(4) 0.0336(5) 0.0216(4) -0.0087(3) -0.0031(3) -0.0003(3)
S18 0.0184(4) 0.0308(4) 0.0187(4) -0.0060(3) -0.0011(3) -0.0029(3)
S19 0.0185(4) 0.0349(5) 0.0193(4) -0.0060(3) -0.0002(3) -0.0051(3)
S20 0.0191(4) 0.0315(4) 0.0186(4) -0.0045(3) -0.0015(3) -0.0032(3)
S21 0.0190(4) 0.0351(5) 0.0207(4) -0.0066(3) 0.0000(3) -0.0069(3)
S22 0.0200(4) 0.0347(5) 0.0201(4) -0.0056(3) -0.0016(3) -0.0047(3)
S23 0.0290(4) 0.0323(5) 0.0216(4) -0.0082(3) 0.0010(3) -0.0061(4)
S24 0.0248(4) 0.0401(5) 0.0241(4) -0.0049(4) -0.0051(3) -0.0106(4)
S25 0.0210(4) 0.0384(5) 0.0294(4) -0.0136(4) -0.0067(3) -0.0021(4)
S26 0.0247(4) 0.0338(5) 0.0207(4) -0.0064(3) -0.0022(3) -0.0026(4)
S27 0.0184(4) 0.0338(5) 0.0221(4) -0.0053(3) -0.0020(3) -0.0048(3)
S28 0.0185(4) 0.0409(5) 0.0186(4) -0.0049(3) -0.0010(3) -0.0069(4)
S29 0.0197(4) 0.0337(4) 0.0199(4) -0.0044(3) -0.0012(3) -0.0049(3)
S30 0.0184(4) 0.0370(5) 0.0184(4) -0.0044(3) -0.0001(3) -0.0066(3)
S31 0.0230(4) 0.0339(5) 0.0233(4) -0.0100(3) 0.0014(3) -0.0059(4)
S32 0.0209(4) 0.0360(5) 0.0200(4) -0.0060(3) -0.0012(3) -0.0087(3)
C1 0.0248(16) 0.0281(17) 0.0213(15) -0.0041(13) -0.0024(13) -0.0080(14)
C2 0.0250(16) 0.0221(16) 0.0227(16) -0.0066(12) -0.0022(13) -0.0041(13)
C3 0.0247(16) 0.0244(16) 0.0224(15) -0.0046(12) -0.0026(13) -0.0092(13)
C4 0.0266(17) 0.0266(17) 0.0268(17) -0.0062(13) -0.0043(14) -0.0111(14)
C5 0.0221(15) 0.0282(17) 0.0230(16) -0.0042(13) -0.0031(12) -0.0123(14)
C6 0.0201(15) 0.0272(17) 0.0209(15) -0.0044(12) -0.0011(12) -0.0087(13)
C7 0.0260(16) 0.0188(15) 0.0176(14) -0.0046(11) -0.0023(12) -0.0066(13)
C8 0.0242(16) 0.0253(16) 0.0176(14) -0.0038(12) -0.0028(12) -0.0093(13)
C9 0.0278(16) 0.0189(14) 0.0148(13) -0.0038(11) -0.0006(12) -0.0111(13)
C10 0.0246(15) 0.0210(15) 0.0157(14) -0.0041(11) -0.0013(12) -0.0104(13)
C11 0.0280(16) 0.0201(15) 0.0179(14) -0.0018(11) -0.0005(12) -0.0117(13)
C12 0.0267(16) 0.0258(16) 0.0174(14) -0.0011(12) -0.0005(12) -0.0148(14)
C13 0.0287(16) 0.0210(15) 0.0159(14) -0.0023(11) -0.0007(12) -0.0147(13)
C14 0.0278(16) 0.0176(14) 0.0171(14) -0.0047(11) -0.0011(12) -0.0098(13)
C15 0.0325(18) 0.0232(16) 0.0192(15) -0.0050(12) -0.0021(13) -0.0098(14)
C16 0.0334(18) 0.0250(16) 0.0193(15) -0.0029(12) -0.0014(13) -0.0129(14)
C17 0.0291(17) 0.0280(17) 0.0165(14) -0.0035(12) 0.0006(12) -0.0139(14)
C18 0.0285(17) 0.0212(16) 0.0210(15) -0.0049(12) 0.0039(13) -0.0092(13)
C19 0.0237(15) 0.0205(15) 0.0144(13) -0.0023(11) -0.0017(11) -0.0074(12)
C20 0.0246(15) 0.0187(14) 0.0153(13) -0.0030(11) 0.0003(12) -0.0082(12)
C21 0.0233(15) 0.0203(15) 0.0200(15) -0.0034(11) -0.0030(12) -0.0087(13)
C22 0.0242(15) 0.0193(15) 0.0182(14) -0.0036(11) -0.0036(12) -0.0072(13)
C23 0.0195(14) 0.0194(15) 0.0179(14) -0.0046(11) -0.0008(11) -0.0054(12)
C24 0.0243(15) 0.0204(15) 0.0150(14) -0.0037(11) 0.0003(12) -0.0069(13)
C25 0.0284(17) 0.0240(16) 0.0176(14) -0.0023(12) -0.0022(12) -0.0102(14)
C26 0.0319(18) 0.0255(16) 0.0168(14) -0.0047(12) 0.0002(13) -0.0111(14)
C27 0.0239(17) 0.043(2) 0.0221(16) -0.0005(14) -0.0029(13) -0.0075(15)
C28 0.0260(17) 0.039(2) 0.0244(17) -0.0132(14) 0.0014(14) -0.0107(15)
C29 0.0215(15) 0.0255(16) 0.0230(15) -0.0076(12) -0.0022(12) -0.0045(13)
C30 0.0197(15) 0.0240(16) 0.0191(15) -0.0031(12) -0.0014(12) -0.0030(13)
C31 0.0199(15) 0.0302(17) 0.0175(14) -0.0021(12) -0.0001(12) -0.0087(13)
C32 0.0199(15) 0.0261(16) 0.0198(15) -0.0039(12) -0.0004(12) -0.0057(13)
C33 0.0237(16) 0.0265(16) 0.0154(14) -0.0028(12) -0.0015(12) -0.0084(13)
C34 0.0208(15) 0.0260(16) 0.0196(15) -0.0030(12) -0.0028(12) -0.0065(13)
C35 0.0351(19) 0.037(2) 0.0224(16) -0.0090(14) -0.0009(14) -0.0138(16)
C36 0.0360(19) 0.0318(19) 0.0196(16) -0.0047(13) -0.0049(14) -0.0078(16)
C37 0.0330(19) 0.038(2) 0.0269(17) 0.0037(15) -0.0099(15) -0.0145(16)
C38 0.0293(18) 0.048(2) 0.0217(16) -0.0092(15) -0.0021(14) -0.0144(17)
C39 0.0209(15) 0.0240(16) 0.0238(16) -0.0058(12) -0.0054(12) -0.0039(13)
C40 0.0232(15) 0.0241(16) 0.0187(15) -0.0027(12) -0.0015(12) -0.0069(13)
C41 0.0184(15) 0.0279(17) 0.0216(15) -0.0030(12) -0.0012(12) -0.0063(13)
C42 0.0195(15) 0.0277(17) 0.0214(15) -0.0021(12) 0.0023(12) -0.0080(13)
C43 0.0224(15) 0.0220(15) 0.0190(14) -0.0057(11) 0.0018(12) -0.0087(13)
C44 0.0231(16) 0.0232(16) 0.0181(14) -0.0032(12) -0.0017(12) -0.0075(13)
C45 0.0255(16) 0.0260(17) 0.0211(15) -0.0072(12) -0.0005(13) -0.0058(14)
C46 0.0276(17) 0.0255(17) 0.0202(15) -0.0036(12) -0.0024(13) -0.0049(14)
C47 0.027(4) 0.032(4) 0.016(4) 0.002(4) -0.005(3) -0.009(3)
C48 0.040(5) 0.031(5) 0.018(4) -0.004(4) 0.003(5) -0.019(4)
C49 0.042(6) 0.027(4) 0.021(4) -0.007(3) -0.001(5) -0.017(4)
C50 0.035(4) 0.027(5) 0.026(4) -0.008(5) 0.000(3) -0.007(4)
C51 0.028(4) 0.025(5) 0.030(4) -0.009(5) 0.005(4) -0.013(4)
C52 0.029(5) 0.025(3) 0.013(4) 0.002(2) -0.002(4) -0.010(3)
C53 0.029(4) 0.026(3) 0.030(3) -0.001(2) -0.001(3) -0.011(3)
O13 0.034(3) 0.027(3) 0.028(3) -0.008(2) -0.006(2) 0.003(2)
C54 0.037(2) 0.035(2) 0.043(2) 0.0062(16) -0.0139(17) -0.0126(17)
C47X 0.023(5) 0.040(7) 0.023(6) -0.001(7) 0.000(5) -0.019(5)
C48X 0.046(9) 0.035(6) 0.028(7) 0.000(7) -0.010(8) -0.020(6)
C49X 0.037(7) 0.020(5) 0.025(5) -0.003(4) -0.002(7) -0.008(5)
C50X 0.029(5) 0.033(8) 0.021(5) -0.011(7) 0.006(4) -0.013(5)
C51X 0.032(6) 0.019(6) 0.017(4) -0.014(5) 0.005(5) -0.013(4)
C52X 0.029(6) 0.030(4) 0.021(5) -0.003(4) 0.007(5) -0.009(4)
C53X 0.021(5) 0.034(4) 0.029(4) -0.005(3) -0.001(4) -0.005(4)
O13X 0.044(5) 0.029(4) 0.036(4) -0.009(3) 0.001(4) -0.007(3)
C54X 0.037(2) 0.035(2) 0.043(2) 0.0062(16) -0.0139(17) -0.0126(17)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Fe O1 2.006(2) . ?
Fe O2 2.022(2) . ?
Fe O5 1.997(2) . ?
Fe O6 2.008(2) . ?
Fe O9 2.008(2) . ?
Fe O10 1.998(2) . ?
O1 C1 1.286(4) . ?
O2 C2 1.280(4) . ?
O3 C1 1.221(4) . ?
O4 C2 1.236(4) . ?
O5 C3 1.276(4) . ?
O6 C4 1.291(4) . ?
O7 C3 1.229(4) . ?
O8 C4 1.217(4) . ?
O9 C5 1.289(4) . ?
O10 C6 1.284(4) . ?
O11 C5 1.223(4) . ?
O12 C6 1.220(4) . ?
S1 C7 1.803(3) . ?
S1 C9 1.746(3) . ?
S2 C8 1.813(3) . ?
S2 C10 1.744(3) . ?
S3 C9 1.746(3) . ?
S3 C11 1.741(3) . ?
S4 C10 1.758(3) . ?
S4 C11 1.740(3) . ?
S5 C12 1.739(3) . ?
S5 C13 1.752(3) . ?
S6 C12 1.742(3) . ?
S6 C14 1.760(3) . ?
S7 C13 1.743(3) . ?
S7 C15 1.818(3) . ?
S8 C14 1.745(3) . ?
S8 C16 1.816(3) . ?
S9 C17 1.808(3) . ?
S9 C19 1.740(3) . ?
S10 C18 1.800(3) . ?
S10 C20 1.749(3) . ?
S11 C19 1.749(3) . ?
S11 C21 1.750(3) . ?
S12 C20 1.755(3) . ?
S12 C21 1.736(3) . ?
S13 C22 1.737(3) . ?
S13 C23 1.752(3) . ?
S14 C22 1.744(3) . ?
S14 C24 1.755(3) . ?
S15 C23 1.745(3) . ?
S15 C25 1.811(3) . ?
S16 C24 1.742(3) . ?
S16 C26 1.810(3) . ?
S17 C27 1.795(3) . ?
S17 C29 1.750(3) . ?
S18 C28 1.787(3) . ?
S18 C30 1.751(3) . ?
S19 C29 1.755(3) . ?
S19 C31 1.742(3) . ?
S20 C30 1.752(3) . ?
S20 C31 1.737(3) . ?
S21 C32 1.746(3) . ?
S21 C33 1.752(3) . ?
S22 C32 1.743(3) . ?
S22 C34 1.746(3) . ?
S23 C33 1.741(3) . ?
S23 C35 1.808(3) . ?
S24 C34 1.746(3) . ?
S24 C36 1.818(3) . ?
S25 C37 1.797(4) . ?
S25 C39 1.738(3) . ?
S26 C38 1.809(3) . ?
S26 C40 1.744(3) . ?
S27 C39 1.742(3) . ?
S27 C41 1.723(3) . ?
S28 C40 1.747(3) . ?
S28 C41 1.738(3) . ?
S29 C42 1.742(3) . ?
S29 C43 1.744(3) . ?
S30 C42 1.730(3) . ?
S30 C44 1.743(3) . ?
S31 C43 1.745(3) . ?
S31 C45 1.808(3) . ?
S32 C44 1.743(3) . ?
S32 C46 1.805(3) . ?
C1 C2 1.553(4) . ?
C3 C4 1.555(4) . ?
C5 C6 1.554(4) . ?
C7 C8 1.514(4) . ?
C9 C10 1.344(4) . ?
C11 C12 1.365(4) . ?
C13 C14 1.347(4) . ?
C15 C16 1.493(4) . ?
C17 C18 1.507(4) . ?
C19 C20 1.347(4) . ?
C21 C22 1.364(4) . ?
C23 C24 1.344(4) . ?
C25 C26 1.514(4) . ?
C27 C28 1.506(5) . ?
C29 C30 1.348(4) . ?
C31 C32 1.361(4) . ?
C33 C34 1.343(4) . ?
C35 C36 1.512(5) . ?
C37 C38 1.510(5) . ?
C39 C40 1.349(4) . ?
C41 C42 1.367(4) . ?
C43 C44 1.354(4) . ?
C45 C46 1.514(4) . ?
C47 C48 1.380(9) . ?
C47 C52 1.404(10) . ?
C48 C49 1.376(9) . ?
C49 C50 1.379(9) . ?
C50 C51 1.387(9) . ?
C51 C52 1.386(9) . ?
C52 C53 1.514(8) . ?
C53 O13 1.434(8) . ?
C53 C54 1.564(7) . ?
C47X C48X 1.377(12) . ?
C47X C52X 1.395(11) . ?
C48X C49X 1.372(12) . ?
C49X C50X 1.373(11) . ?
C50X C51X 1.373(11) . ?
C51X C52X 1.391(11) . ?
C52X C53X 1.511(11) . ?
C53X O13X 1.446(11) . ?

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
O1 Fe O2 80.03(9) . . ?
O1 Fe O5 90.01(9) . . ?
O1 Fe O6 161.44(10) . . ?
O1 Fe O9 92.14(9) . . ?
O1 Fe O10 100.60(9) . . ?
O2 Fe O5 97.91(10) . . ?
O2 Fe O6 85.18(9) . . ?
O2 Fe O9 166.89(9) . . ?
O2 Fe O10 90.67(9) . . ?
O5 Fe O6 80.94(9) . . ?
O5 Fe O9 92.55(9) . . ?
O5 Fe O10 167.40(10) . . ?
O6 Fe O9 104.35(10) . . ?
O6 Fe O10 90.66(9) . . ?
O9 Fe O10 80.38(9) . . ?
Fe O1 C1 116.0(2) . . ?
Fe O2 C2 116.2(2) . . ?
Fe O5 C3 114.4(2) . . ?
Fe O6 C4 112.8(2) . . ?
Fe O9 C5 116.3(2) . . ?
Fe O10 C6 116.0(2) . . ?
C7 S1 C9 99.12(14) . . ?
C8 S2 C10 102.25(14) . . ?
C9 S3 C11 95.16(15) . . ?
C10 S4 C11 95.00(14) . . ?
C12 S5 C13 95.49(15) . . ?
C12 S6 C14 95.32(15) . . ?
C13 S7 C15 102.56(15) . . ?
C14 S8 C16 98.67(15) . . ?
C17 S9 C19 102.23(14) . . ?
C18 S10 C20 100.13(14) . . ?
C19 S11 C21 95.21(14) . . ?
C20 S12 C21 95.16(14) . . ?
C22 S13 C23 95.26(14) . . ?
C22 S14 C24 94.96(14) . . ?
C23 S15 C25 98.88(14) . . ?
C24 S16 C26 103.03(14) . . ?
C27 S17 C29 101.40(15) . . ?
C28 S18 C30 100.08(15) . . ?
C29 S19 C31 95.10(15) . . ?
C30 S20 C31 95.19(15) . . ?
C32 S21 C33 94.78(15) . . ?
C32 S22 C34 94.96(15) . . ?
C33 S23 C35 104.79(15) . . ?
C34 S24 C36 98.63(15) . . ?
C37 S25 C39 99.28(16) . . ?
C38 S26 C40 103.28(15) . . ?
C39 S27 C41 95.07(15) . . ?
C40 S28 C41 95.08(15) . . ?
C42 S29 C43 95.42(15) . . ?
C42 S30 C44 95.48(15) . . ?
C43 S31 C45 100.78(15) . . ?
C44 S32 C46 101.12(15) . . ?
O1 C1 O3 125.8(3) . . ?
O1 C1 C2 114.3(3) . . ?
O3 C1 C2 119.9(3) . . ?
O2 C2 O4 125.9(3) . . ?
O2 C2 C1 113.4(3) . . ?
O4 C2 C1 120.7(3) . . ?
O5 C3 O7 125.0(3) . . ?
O5 C3 C4 114.4(3) . . ?
O7 C3 C4 120.6(3) . . ?
O6 C4 O8 126.1(3) . . ?
O6 C4 C3 113.1(3) . . ?
O8 C4 C3 120.8(3) . . ?
O9 C5 O11 127.1(3) . . ?
O9 C5 C6 113.0(3) . . ?
O11 C5 C6 119.9(3) . . ?
O10 C6 O12 126.1(3) . . ?
O10 C6 C5 114.3(3) . . ?
O12 C6 C5 119.6(3) . . ?
S1 C7 C8 112.9(2) . . ?
S2 C8 C7 113.2(2) . . ?
S1 C9 S3 115.90(17) . . ?
S1 C9 C10 126.7(2) . . ?
S3 C9 C10 117.4(2) . . ?
S2 C10 S4 113.11(17) . . ?
S2 C10 C9 130.0(2) . . ?
S4 C10 C9 116.8(2) . . ?
S3 C11 S4 115.23(17) . . ?
S3 C11 C12 121.4(2) . . ?
S4 C11 C12 123.4(2) . . ?
S5 C12 S6 115.23(17) . . ?
S5 C12 C11 121.9(2) . . ?
S6 C12 C11 122.9(3) . . ?
S5 C13 S7 112.86(17) . . ?
S5 C13 C14 117.2(2) . . ?
S7 C13 C14 130.0(2) . . ?
S6 C14 S8 116.54(17) . . ?
S6 C14 C13 116.8(2) . . ?
S8 C14 C13 126.5(2) . . ?
S7 C15 C16 113.6(2) . . ?
S8 C16 C15 113.2(2) . . ?
S9 C17 C18 113.7(2) . . ?
S10 C18 C17 113.8(2) . . ?
S9 C19 S11 113.48(17) . . ?
S9 C19 C20 129.5(2) . . ?
S11 C19 C20 117.0(2) . . ?
S10 C20 S12 115.61(17) . . ?
S10 C20 C19 127.2(2) . . ?
S12 C20 C19 117.2(2) . . ?
S11 C21 S12 115.07(17) . . ?
S11 C21 C22 121.1(2) . . ?
S12 C21 C22 123.8(2) . . ?
S13 C22 S14 115.47(17) . . ?
S13 C22 C21 122.1(2) . . ?
S14 C22 C21 122.3(2) . . ?
S13 C23 S15 116.49(17) . . ?
S13 C23 C24 117.1(2) . . ?
S15 C23 C24 126.3(2) . . ?
S14 C24 S16 113.11(17) . . ?
S14 C24 C23 117.2(2) . . ?
S16 C24 C23 129.7(2) . . ?
S15 C25 C26 111.8(2) . . ?
S16 C26 C25 113.4(2) . . ?
S17 C27 C28 114.4(2) . . ?
S18 C28 C27 113.3(2) . . ?
S17 C29 S19 115.01(18) . . ?
S17 C29 C30 128.3(3) . . ?
S19 C29 C30 116.7(2) . . ?
S18 C30 S20 114.39(17) . . ?
S18 C30 C29 128.6(2) . . ?
S20 C30 C29 117.0(2) . . ?
S19 C31 S20 114.89(17) . . ?
S19 C31 C32 123.6(2) . . ?
S20 C31 C32 121.5(2) . . ?
S21 C32 S22 114.87(17) . . ?
S21 C32 C31 122.5(2) . . ?
S22 C32 C31 122.5(2) . . ?
S21 C33 S23 113.52(18) . . ?
S21 C33 C34 117.1(2) . . ?
S23 C33 C34 129.3(2) . . ?
S22 C34 S24 117.02(18) . . ?
S22 C34 C33 117.3(2) . . ?
S24 C34 C33 125.6(2) . . ?
S23 C35 C36 115.1(2) . . ?
S24 C36 C35 113.9(2) . . ?
S25 C37 C38 112.7(2) . . ?
S26 C38 C37 114.3(2) . . ?
S25 C39 S27 115.43(18) . . ?
S25 C39 C40 127.0(3) . . ?
S27 C39 C40 117.5(2) . . ?
S26 C40 S28 114.81(18) . . ?
S26 C40 C39 128.8(2) . . ?
S28 C40 C39 116.4(2) . . ?
S27 C41 S28 115.87(18) . . ?
S27 C41 C42 122.6(2) . . ?
S28 C41 C42 121.4(2) . . ?
S29 C42 S30 115.24(18) . . ?
S29 C42 C41 121.5(2) . . ?
S30 C42 C41 123.3(2) . . ?
S29 C43 S31 114.92(17) . . ?
S29 C43 C44 116.7(2) . . ?
S31 C43 C44 128.4(2) . . ?
S30 C44 S32 113.99(17) . . ?
S30 C44 C43 117.1(2) . . ?
S32 C44 C43 128.9(2) . . ?
S31 C45 C46 113.4(2) . . ?
S32 C46 C45 113.5(2) . . ?
C48 C47 C52 120.6(9) . . ?
C47 C48 C49 120.6(9) . . ?
C48 C49 C50 120.0(9) . . ?
C49 C50 C51 119.5(9) . . ?
C50 C51 C52 121.7(9) . . ?
C47 C52 C51 117.7(8) . . ?
C47 C52 C53 120.4(8) . . ?
C51 C52 C53 121.9(8) . . ?
C52 C53 O13 107.7(7) . . ?
C52 C53 C54 108.4(7) . . ?
O13 C53 C54 115.9(5) . . ?
C48X C47X C52X 122.0(13) . . ?
C47X C48X C49X 118.6(13) . . ?
C48X C49X C50X 120.0(12) . . ?
C49X C50X C51X 122.0(12) . . ?
C50X C51X C52X 118.9(12) . . ?
C47X C52X C51X 118.4(11) . . ?
C47X C52X C53X 119.1(12) . . ?
C51X C52X C53X 122.2(11) . . ?
C52X C53X O13X 106.9(10) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O4 0.857(18) 1.943(19) 2.792(4) 171(3) .
N1 H1B O7 0.868(19) 1.92(2) 2.770(4) 165(3) 1_655
N1 H1D O11 0.851(18) 2.21(2) 3.023(4) 160(3) 1_565
N1 H1D O12 0.851(18) 2.31(3) 2.886(4) 125(2) 1_565
O13 H13 O3 0.84 2.12 2.954(5) 175.5 1_565
O13X H13X O3 0.84 2.30 3.080(8) 154.5 1_565

_diffrn_measured_fraction_theta_max 0.938
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.752
_refine_diff_density_min         -0.926
_refine_diff_density_rms         0.097

data_II
_database_code_depnum_ccdc_archive 'CCDC 651825'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
Dr. L. Martin
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H46 Fe N O13 S32'
_chemical_formula_weight         1998.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   9.5293(4)
_cell_length_b                   11.1680(5)
_cell_length_c                   37.6039(16)
_cell_angle_alpha                81.788(2)
_cell_angle_beta                 86.1470(10)
_cell_angle_gamma                66.3640(10)
_cell_volume                     3628.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    10405
_cell_measurement_theta_min      2.910
_cell_measurement_theta_max      27.485

_exptl_crystal_description       Plate
_exptl_crystal_colour            'Dark Brown'
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2038
_exptl_absorpt_coefficient_mu    1.191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6738
_exptl_absorpt_correction_T_max  0.9651
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, G.M., 2003)'

_exptl_special_details           
;
SADABS was used to perform the Absorption correction
Parameter refinement on 46478 reflections reduced R(int) from 0.3731 to 0.0841
Ratio of minimum to maximum apparent transmission: 0.654872
The given Tmin and Tmax were generated using the SHELX SIZE command
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_measurement_device_type  'Bruker-Nonius 95mm CCD camera on \k-goniostat'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33298
_diffrn_reflns_av_R_equivalents  0.0800
_diffrn_reflns_av_sigmaI/netI    0.0734
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         3.15
_diffrn_reflns_theta_max         27.48
_reflns_number_total             20787
_reflns_number_gt                16734
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement       
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
#Although determined using DirAx, the cell is refined in the HKL
#package during data reduction
_computing_data_reduction        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0562P)^2^+38.9535P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_chemical_absolute_configuration rm
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.12(6)
_refine_ls_number_reflns         20787
_refine_ls_number_parameters     1848
_refine_ls_number_restraints     1203
_refine_ls_R_factor_all          0.1094
_refine_ls_R_factor_gt           0.0835
_refine_ls_wR_factor_ref         0.2113
_refine_ls_wR_factor_gt          0.1869
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.003

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
Fe1 Fe 0.5323(3) 0.6666(3) 0.24762(7) 0.0247(5) Uani 1 1 d U . .
Fe2 Fe 0.4685(3) 0.3324(3) 0.75259(7) 0.0251(5) Uani 1 1 d U . .
C1 C 0.3934(16) 0.4157(15) 0.3465(4) 0.021(2) Uani 1 1 d U . .
H1A H 0.4091 0.4401 0.3206 0.025 Uiso 1 1 calc R . .
H1B H 0.4919 0.3481 0.3561 0.025 Uiso 1 1 calc R . .
C2 C 0.2756(16) 0.3572(14) 0.3504(4) 0.0199(19) Uani 1 1 d U . .
H2A H 0.2997 0.2925 0.3331 0.024 Uiso 1 1 calc R . .
H2B H 0.1740 0.4279 0.3442 0.024 Uiso 1 1 calc R . .
C3 C 0.2663(17) 0.3944(16) 0.4220(4) 0.022(2) Uani 1 1 d U . .
C4 C 0.3042(19) 0.4983(17) 0.4120(4) 0.023(2) Uani 1 1 d U . .
C5 C 0.255(2) 0.4934(18) 0.4802(5) 0.0276(17) Uani 1 1 d U . .
C6 C 0.224(2) 0.5194(18) 0.5150(5) 0.0250(18) Uani 1 1 d U . .
C7 C 0.194(2) 0.6176(18) 0.5744(5) 0.029(2) Uani 1 1 d U . .
C8 C 0.158(2) 0.5137(19) 0.5836(5) 0.0291(17) Uani 1 1 d U . .
C9 C 0.217(2) 0.5191(18) 0.6523(5) 0.028(2) Uani 1 1 d U . .
H9A H 0.2027 0.4935 0.6782 0.034 Uiso 1 1 calc R . .
H9B H 0.3283 0.4800 0.6467 0.034 Uiso 1 1 calc R . .
C10 C 0.160(2) 0.6651(18) 0.6447(5) 0.029(2) Uani 1 1 d U . .
H10A H 0.2033 0.6963 0.6628 0.034 Uiso 1 1 calc R . .
H10B H 0.0471 0.7014 0.6485 0.034 Uiso 1 1 calc R . .
S1 S 0.3427(6) 0.5582(5) 0.36910(13) 0.0318(10) Uani 1 1 d U . .
S2 S 0.2644(5) 0.2751(5) 0.39584(12) 0.0270(9) Uani 1 1 d U . .
S3 S 0.2335(6) 0.3522(5) 0.46749(12) 0.0321(10) Uani 1 1 d U . .
S4 S 0.3105(6) 0.5848(5) 0.44694(12) 0.0276(9) Uani 1 1 d U . .
S5 S 0.2483(6) 0.6528(5) 0.52953(13) 0.0287(9) Uani 1 1 d U . .
S6 S 0.1697(5) 0.4203(5) 0.54797(12) 0.0294(10) Uani 1 1 d U . .
S7 S 0.1159(6) 0.4548(5) 0.62546(13) 0.0295(9) Uani 1 1 d U . .
S8 S 0.1982(5) 0.7344(4) 0.60115(13) 0.0293(9) Uani 1 1 d U . .
C11 C 0.783(2) 0.4790(18) 0.3479(5) 0.027(2) Uani 1 1 d U . .
H11A H 0.6728 0.5125 0.3545 0.033 Uiso 1 1 calc R . .
H11B H 0.7911 0.5081 0.3220 0.033 Uiso 1 1 calc R . .
C12 C 0.850(2) 0.3277(18) 0.3540(5) 0.028(3) Uani 1 1 d U . .
H12A H 0.9627 0.2936 0.3512 0.034 Uiso 1 1 calc R . .
H12B H 0.8096 0.2946 0.3357 0.034 Uiso 1 1 calc R . .
C13 C 0.8085(19) 0.3771(17) 0.4255(5) 0.0217(19) Uani 1 1 d U . .
C14 C 0.8371(19) 0.4867(17) 0.4176(5) 0.0223(19) Uani 1 1 d U . .
C15 C 0.775(2) 0.4840(17) 0.4841(5) 0.0261(19) Uani 1 1 d U . .
C16 C 0.7520(19) 0.5127(16) 0.5185(5) 0.0248(16) Uani 1 1 d U . .
C17 C 0.722(2) 0.6184(16) 0.5776(5) 0.029(3) Uani 1 1 d U . .
C18 C 0.693(2) 0.5113(17) 0.5862(5) 0.030(2) Uani 1 1 d U . .
C19 C 0.591(2) 0.5989(17) 0.6511(5) 0.031(2) Uani 1 1 d U . .
H19A H 0.4942 0.6635 0.6400 0.037 Uiso 1 1 calc R . .
H19B H 0.5702 0.5788 0.6769 0.037 Uiso 1 1 calc R . .
C20 C 0.707(2) 0.6609(17) 0.6477(5) 0.032(2) Uani 1 1 d U . .
H20A H 0.8066 0.5933 0.6566 0.039 Uiso 1 1 calc R . .
H20B H 0.6740 0.7315 0.6634 0.039 Uiso 1 1 calc R . .
S11 S 0.8762(5) 0.5504(5) 0.37308(12) 0.0267(9) Uani 1 1 d U . .
S12 S 0.8013(7) 0.2674(5) 0.39855(12) 0.0348(11) Uani 1 1 d U . .
S13 S 0.7533(6) 0.3493(5) 0.47006(13) 0.0302(10) Uani 1 1 d U . .
S14 S 0.8286(5) 0.5813(4) 0.45070(13) 0.0256(9) Uani 1 1 d U . .
S15 S 0.7650(5) 0.6470(4) 0.53145(12) 0.0254(8) Uani 1 1 d U . .
S16 S 0.6860(6) 0.4182(5) 0.55258(13) 0.0304(10) Uani 1 1 d U . .
S17 S 0.6533(5) 0.4475(5) 0.63002(13) 0.0301(9) Uani 1 1 d U . .
S18 S 0.7334(6) 0.7290(4) 0.60319(13) 0.0278(9) Uani 1 1 d U . .
C21 C 0.450(2) -0.1618(19) 0.3519(4) 0.028(3) Uani 1 1 d U . .
H21A H 0.4807 -0.0884 0.3426 0.034 Uiso 1 1 calc R . .
H21B H 0.4921 -0.2300 0.3354 0.034 Uiso 1 1 calc R . .
C22 C 0.270(2) -0.1096(18) 0.3526(5) 0.026(2) Uani 1 1 d U . .
H22A H 0.2386 -0.1784 0.3659 0.031 Uiso 1 1 calc R . .
H22B H 0.2320 -0.0921 0.3277 0.031 Uiso 1 1 calc R . .
C23 C 0.2527(19) -0.0190(16) 0.4173(4) 0.0229(18) Uani 1 1 d U . .
C24 C 0.3907(19) -0.1262(16) 0.4252(4) 0.0215(18) Uani 1 1 d U . .
C25 C 0.2841(19) -0.0353(17) 0.4843(4) 0.023(2) Uani 1 1 d U . .
C26 C 0.267(2) -0.0104(18) 0.5211(4) 0.0268(19) Uani 1 1 d U . .
C27 C 0.290(2) -0.0038(17) 0.5886(4) 0.0245(18) Uani 1 1 d U . .
C28 C 0.155(2) 0.1011(16) 0.5763(4) 0.023(2) Uani 1 1 d U . .
C29 C 0.103(2) 0.1439(18) 0.6490(5) 0.031(3) Uani 1 1 d U . .
H29A H 0.1769 0.1829 0.6529 0.037 Uiso 1 1 calc R . .
H29B H 0.0187 0.1743 0.6666 0.037 Uiso 1 1 calc R . .
C30 C 0.182(2) -0.0020(19) 0.6567(5) 0.033(3) Uani 1 1 d U . .
H30A H 0.1141 -0.0435 0.6506 0.039 Uiso 1 1 calc R . .
H30B H 0.2052 -0.0270 0.6827 0.039 Uiso 1 1 calc R . .
S21 S 0.5289(6) -0.2323(5) 0.39705(13) 0.0301(9) Uani 1 1 d U . .
S22 S 0.1844(5) 0.0368(4) 0.37333(13) 0.0267(9) Uani 1 1 d U . .
S23 S 0.1525(5) 0.0586(5) 0.45150(13) 0.0283(9) Uani 1 1 d U . .
S24 S 0.4438(6) -0.1659(5) 0.47040(13) 0.0285(9) Uani 1 1 d U . .
S25 S 0.3950(6) -0.0988(5) 0.55292(12) 0.0304(9) Uani 1 1 d U . .
S26 S 0.1053(5) 0.1252(5) 0.53212(12) 0.0276(9) Uani 1 1 d U . .
S27 S 0.0226(5) 0.2109(5) 0.60296(12) 0.0279(9) Uani 1 1 d U . .
S28 S 0.3603(6) -0.0620(5) 0.63069(12) 0.0295(9) Uani 1 1 d U . .
C31 C 0.898(2) -0.1545(16) 0.3520(5) 0.029(2) Uani 1 1 d U . .
H31A H 0.9826 -0.1847 0.3344 0.035 Uiso 1 1 calc R . .
H31B H 0.8252 -0.1950 0.3487 0.035 Uiso 1 1 calc R . .
C32 C 0.816(2) -0.0046(17) 0.3453(5) 0.029(2) Uani 1 1 d U . .
H32A H 0.7977 0.0215 0.3191 0.035 Uiso 1 1 calc R . .
H32B H 0.8853 0.0344 0.3522 0.035 Uiso 1 1 calc R . .
C33 C 0.7060(19) 0.0098(16) 0.4136(4) 0.0234(17) Uani 1 1 d U . .
C34 C 0.836(2) -0.0886(16) 0.4207(5) 0.026(2) Uani 1 1 d U . .
C35 C 0.733(2) 0.0072(17) 0.4816(4) 0.026(2) Uani 1 1 d U . .
C36 C 0.709(2) 0.0394(18) 0.5141(4) 0.028(2) Uani 1 1 d U . .
C37 C 0.7316(19) 0.0304(17) 0.5834(4) 0.025(2) Uani 1 1 d U . .
C38 C 0.603(2) 0.1317(19) 0.5749(5) 0.029(2) Uani 1 1 d U . .
C39 C 0.552(2) 0.1611(18) 0.6449(5) 0.029(3) Uani 1 1 d U . .
H39A H 0.5051 0.2264 0.6620 0.035 Uiso 1 1 calc R . .
H39B H 0.5227 0.0858 0.6528 0.035 Uiso 1 1 calc R . .
C40 C 0.718(2) 0.1144(18) 0.6470(5) 0.029(3) Uani 1 1 d U . .
H40A H 0.7471 0.0957 0.6726 0.035 Uiso 1 1 calc R . .
H40B H 0.7496 0.1850 0.6355 0.035 Uiso 1 1 calc R . .
S31 S 0.9719(5) -0.2062(5) 0.39590(13) 0.0282(9) Uani 1 1 d U . .
S32 S 0.6371(6) 0.0650(5) 0.36852(13) 0.0288(9) Uani 1 1 d U . .
S33 S 0.6014(5) 0.1007(5) 0.44579(13) 0.0269(8) Uani 1 1 d U . .
S34 S 0.8927(6) -0.1193(5) 0.46660(13) 0.0292(9) Uani 1 1 d U . .
S35 S 0.8457(6) -0.0535(5) 0.54731(12) 0.0274(9) Uani 1 1 d U . .
S36 S 0.5560(5) 0.1705(5) 0.52878(12) 0.0288(9) Uani 1 1 d U . .
S37 S 0.4737(5) 0.2344(5) 0.60172(13) 0.0280(9) Uani 1 1 d U . .
S38 S 0.8197(5) -0.0345(5) 0.62525(12) 0.0283(9) Uani 1 1 d U . .
C41 C 0.872(2) 0.9601(17) 0.1246(5) 0.025(2) Uani 1 1 d U . .
H41A H 0.9072 1.0322 0.1245 0.030 Uiso 1 1 calc R . .
H41B H 0.8217 0.9510 0.1481 0.030 Uiso 1 1 calc R . .
C42 C 1.010(2) 0.8350(18) 0.1217(5) 0.026(2) Uani 1 1 d U . .
H42A H 0.9764 0.7614 0.1221 0.032 Uiso 1 1 calc R . .
H42B H 1.0757 0.8158 0.1428 0.032 Uiso 1 1 calc R . .
C43 C 0.9878(19) 0.8662(19) 0.0501(5) 0.0306(19) Uani 1 1 d U . .
C44 C 0.827(2) 0.9365(19) 0.0549(5) 0.0306(19) Uani 1 1 d U . .
C45 C 0.865(2) 0.8675(19) -0.0104(5) 0.027(2) Uani 1 1 d U . .
C46 C 0.846(2) 0.8471(19) -0.0439(5) 0.0292(19) Uani 1 1 d U . .
C47 C 0.7352(19) 0.8779(15) -0.1071(5) 0.0211(19) Uani 1 1 d U . .
C48 C 0.8855(19) 0.8138(15) -0.1103(5) 0.0200(19) Uani 1 1 d U . .
C49 C 0.8497(19) 0.7752(18) -0.1783(5) 0.031(3) Uani 1 1 d U . .
H49A H 0.8950 0.7624 -0.2026 0.037 Uiso 1 1 calc R . .
H49B H 0.8151 0.7030 -0.1703 0.037 Uiso 1 1 calc R . .
C50 C 0.710(2) 0.9061(19) -0.1807(5) 0.033(3) Uani 1 1 d U . .
H50A H 0.6445 0.9091 -0.2005 0.039 Uiso 1 1 calc R . .
H50B H 0.7453 0.9786 -0.1872 0.039 Uiso 1 1 calc R . .
S41 S 0.7284(5) 1.0098(5) 0.09021(13) 0.0313(10) Uani 1 1 d U . .
S42 S 1.1211(5) 0.8452(5) 0.08032(13) 0.0325(10) Uani 1 1 d U . .
S43 S 1.0447(5) 0.7981(5) 0.00964(13) 0.0326(10) Uani 1 1 d U . .
S44 S 0.7123(5) 0.9346(5) 0.01960(12) 0.0292(10) Uani 1 1 d U . .
S45 S 0.6615(5) 0.9102(5) -0.06314(13) 0.0295(9) Uani 1 1 d U . .
S46 S 0.9934(5) 0.7663(5) -0.07125(12) 0.0295(9) Uani 1 1 d U . .
S47 S 0.9907(5) 0.7621(5) -0.14957(13) 0.0293(10) Uani 1 1 d U . .
S48 S 0.5932(5) 0.9367(5) -0.14018(13) 0.0286(9) Uani 1 1 d U . .
C51 C 0.6473(19) 0.7170(18) 0.1377(5) 0.028(3) Uani 1 1 d U . .
H51A H 0.6778 0.7909 0.1286 0.034 Uiso 1 1 calc R . .
H51B H 0.6078 0.7294 0.1625 0.034 Uiso 1 1 calc R . .
C52 C 0.790(2) 0.590(2) 0.1392(5) 0.031(3) Uani 1 1 d U . .
H52A H 0.7591 0.5149 0.1466 0.037 Uiso 1 1 calc R . .
H52B H 0.8583 0.5895 0.1579 0.037 Uiso 1 1 calc R . .
C53 C 0.7485(19) 0.6031(17) 0.0676(5) 0.025(2) Uani 1 1 d U . .
C54 C 0.5896(17) 0.6711(17) 0.0733(5) 0.0244(18) Uani 1 1 d U . .
C55 C 0.628(2) 0.6195(19) 0.0074(5) 0.026(2) Uani 1 1 d U . .
C56 C 0.600(2) 0.6025(18) -0.0277(5) 0.028(2) Uani 1 1 d U . .
C57 C 0.483(2) 0.6172(16) -0.0869(5) 0.027(2) Uani 1 1 d U . .
C58 C 0.630(2) 0.5623(17) -0.0929(5) 0.027(2) Uani 1 1 d U . .
C59 C 0.578(2) 0.551(2) -0.1642(6) 0.040(3) Uani 1 1 d U . .
H59A H 0.6195 0.5601 -0.1888 0.048 Uiso 1 1 calc R . .
H59B H 0.5393 0.4803 -0.1624 0.048 Uiso 1 1 calc R . .
C60 C 0.443(2) 0.682(2) -0.1581(5) 0.040(3) Uani 1 1 d U . .
H60A H 0.3741 0.7123 -0.1791 0.048 Uiso 1 1 calc R . .
H60B H 0.4828 0.7499 -0.1561 0.048 Uiso 1 1 calc R . .
S51 S 0.4949(5) 0.7283(5) 0.11079(13) 0.0308(10) Uani 1 1 d U . .
S52 S 0.8951(5) 0.5644(5) 0.09726(13) 0.0284(9) Uani 1 1 d U . .
S53 S 0.8084(5) 0.5615(5) 0.02451(13) 0.0303(10) Uani 1 1 d U . .
S54 S 0.4755(5) 0.6916(5) 0.03596(13) 0.0256(8) Uani 1 1 d U . .
S55 S 0.4199(6) 0.6638(5) -0.04507(13) 0.0325(10) Uani 1 1 d U . .
S56 S 0.7508(5) 0.5363(6) -0.05663(13) 0.0330(10) Uani 1 1 d U . .
S57 S 0.7331(6) 0.5015(5) -0.13226(13) 0.0347(11) Uani 1 1 d U . .
S58 S 0.3400(6) 0.6630(6) -0.11954(14) 0.0379(11) Uani 1 1 d U . .
C61 C 0.545(2) 0.3235(17) 0.1593(5) 0.027(2) Uani 1 1 d U . .
H61A H 0.5087 0.2520 0.1594 0.033 Uiso 1 1 calc R . .
H61B H 0.6134 0.3005 0.1801 0.033 Uiso 1 1 calc R . .
C62 C 0.410(2) 0.4496(18) 0.1636(5) 0.031(3) Uani 1 1 d U . .
H62A H 0.4460 0.5222 0.1614 0.037 Uiso 1 1 calc R . .
H62B H 0.3664 0.4425 0.1880 0.037 Uiso 1 1 calc R . .
C63 C 0.3576(18) 0.4358(19) 0.0928(5) 0.027(2) Uani 1 1 d U . .
C64 C 0.5131(19) 0.3678(18) 0.0879(5) 0.030(2) Uani 1 1 d U . .
C65 C 0.3894(19) 0.3862(18) 0.0264(5) 0.026(2) Uani 1 1 d U . .
C66 C 0.367(2) 0.377(2) -0.0074(5) 0.030(3) Uani 1 1 d U . .
C67 C 0.3921(19) 0.3283(19) -0.0726(5) 0.030(2) Uani 1 1 d U . .
C68 C 0.245(2) 0.3828(18) -0.0678(5) 0.028(2) Uani 1 1 d U . .
C69 C 0.204(2) 0.406(2) -0.1395(5) 0.031(3) Uani 1 1 d U . .
H69A H 0.1336 0.4153 -0.1590 0.038 Uiso 1 1 calc R . .
H69B H 0.2435 0.4756 -0.1452 0.038 Uiso 1 1 calc R . .
C70 C 0.336(2) 0.2721(19) -0.1382(5) 0.030(3) Uani 1 1 d U . .
H70A H 0.3714 0.2533 -0.1630 0.036 Uiso 1 1 calc R . .
H70B H 0.3022 0.2027 -0.1267 0.036 Uiso 1 1 calc R . .
S61 S 0.6564(5) 0.3333(5) 0.11736(13) 0.0320(10) Uani 1 1 d U . .
S62 S 0.2612(5) 0.4915(5) 0.13134(13) 0.0298(10) Uani 1 1 d U . .
S63 S 0.2409(5) 0.4562(5) 0.05655(13) 0.0292(9) Uani 1 1 d U . .
S64 S 0.5729(5) 0.3280(5) 0.04417(13) 0.0288(9) Uani 1 1 d U . .
S65 S 0.5129(6) 0.2982(6) -0.03667(13) 0.0353(11) Uani 1 1 d U . .
S66 S 0.1831(5) 0.4327(5) -0.02549(13) 0.0303(9) Uani 1 1 d U . .
S67 S 0.0989(5) 0.4274(5) -0.09824(12) 0.0314(10) Uani 1 1 d U . .
S68 S 0.4956(6) 0.2695(6) -0.11275(13) 0.0347(11) Uani 1 1 d U . .
C71 C 0.2836(19) 0.0817(19) 0.1793(5) 0.028(3) Uani 1 1 d U . .
H71A H 0.2364 0.0164 0.1828 0.033 Uiso 1 1 calc R . .
H71B H 0.3490 0.0653 0.2003 0.033 Uiso 1 1 calc R . .
C72 C 0.1607(17) 0.2150(18) 0.1784(5) 0.027(3) Uani 1 1 d U . .
H72A H 0.2027 0.2818 0.1694 0.032 Uiso 1 1 calc R . .
H72B H 0.1200 0.2304 0.2030 0.032 Uiso 1 1 calc R . .
C73 C 0.111(2) 0.179(2) 0.1105(5) 0.035(3) Uani 1 1 d U . .
C74 C 0.263(2) 0.1084(19) 0.1073(5) 0.034(3) Uani 1 1 d U . .
C75 C 0.157(2) 0.1424(17) 0.0437(5) 0.0268(19) Uani 1 1 d U . .
C76 C 0.131(2) 0.1368(17) 0.0082(5) 0.026(2) Uani 1 1 d U . .
C77 C 0.1600(19) 0.0643(15) -0.0538(5) 0.0224(19) Uani 1 1 d U . .
C78 C 0.0151(19) 0.1190(14) -0.0485(4) 0.0229(19) Uani 1 1 d U . .
C79 C -0.016(2) 0.155(2) -0.1206(5) 0.035(3) Uani 1 1 d U . .
H79A H -0.0827 0.1785 -0.1418 0.042 Uiso 1 1 calc R . .
H79B H 0.0188 0.2272 -0.1201 0.042 Uiso 1 1 calc R . .
C80 C 0.122(2) 0.030(2) -0.1252(5) 0.037(3) Uani 1 1 d U . .
H80A H 0.1695 0.0412 -0.1490 0.044 Uiso 1 1 calc R . .
H80B H 0.0874 -0.0427 -0.1250 0.044 Uiso 1 1 calc R . .
S71 S 0.4028(5) 0.0554(5) 0.13982(12) 0.0333(10) Uani 1 1 d U . .
S72 S 0.0025(5) 0.2327(5) 0.14861(12) 0.0282(9) Uani 1 1 d U . .
S73 S 0.0001(5) 0.2256(5) 0.07119(13) 0.0263(9) Uani 1 1 d U . .
S74 S 0.3316(5) 0.0845(5) 0.06314(13) 0.0299(9) Uani 1 1 d U . .
S75 S 0.2812(5) 0.0584(5) -0.02010(14) 0.0307(10) Uani 1 1 d U . .
S76 S -0.0522(5) 0.1917(5) -0.00963(13) 0.0264(9) Uani 1 1 d U . .
S77 S -0.1272(6) 0.1456(5) -0.08109(13) 0.0316(10) Uani 1 1 d U . .
S78 S 0.2649(6) -0.0149(5) -0.09054(14) 0.0339(10) Uani 1 1 d U . .
C101 C 0.702(2) 0.8103(17) 0.2621(5) 0.0264(17) Uani 1 1 d U . .
C102 C 0.6303(19) 0.8769(18) 0.2252(5) 0.0253(17) Uani 1 1 d U . .
O101 O 0.6764(13) 0.7055(12) 0.2766(3) 0.0257(16) Uani 1 1 d U . .
O102 O 0.5379(13) 0.8251(12) 0.2167(3) 0.0264(16) Uani 1 1 d U . .
O103 O 0.6511(15) 0.9717(12) 0.2116(3) 0.030(2) Uani 1 1 d U . .
O104 O 0.8002(15) 0.8406(14) 0.2755(4) 0.035(2) Uani 1 1 d U . .
C111 C 0.669(2) 0.3911(18) 0.2643(5) 0.0266(18) Uani 1 1 d U . .
C112 C 0.730(2) 0.4224(18) 0.2261(5) 0.0262(19) Uani 1 1 d U . .
O111 O 0.5762(14) 0.4948(12) 0.2786(3) 0.0277(16) Uani 1 1 d U . .
O112 O 0.6833(13) 0.5425(11) 0.2149(3) 0.0253(16) Uani 1 1 d U . .
O113 O 0.8111(15) 0.3310(13) 0.2112(4) 0.035(3) Uani 1 1 d U . .
O114 O 0.7070(15) 0.2770(12) 0.2801(3) 0.030(2) Uani 1 1 d U . .
C121 C 0.2272(18) 0.8133(17) 0.2627(5) 0.0235(18) Uani 1 1 d U . .
C122 C 0.2367(17) 0.7790(16) 0.2242(5) 0.0249(19) Uani 1 1 d U . .
O121 O 0.3561(13) 0.7675(12) 0.2788(3) 0.0272(17) Uani 1 1 d U . .
O122 O 0.3638(12) 0.6816(11) 0.2158(3) 0.0262(17) Uani 1 1 d U . .
O123 O 0.1270(15) 0.8394(14) 0.2045(4) 0.035(3) Uani 1 1 d U . .
O124 O 0.1085(13) 0.8826(13) 0.2773(3) 0.031(2) Uani 1 1 d U . .
C201 C 0.287(2) 0.1983(18) 0.7364(5) 0.0294(18) Uani 1 1 d U . .
C202 C 0.371(2) 0.1246(19) 0.7729(5) 0.0263(17) Uani 1 1 d U . .
O201 O 0.3291(14) 0.2905(13) 0.7238(3) 0.0305(17) Uani 1 1 d U . .
O202 O 0.4534(15) 0.1736(13) 0.7848(3) 0.0278(16) Uani 1 1 d U . .
O203 O 0.3409(15) 0.0332(13) 0.7916(3) 0.029(2) Uani 1 1 d U . .
O204 O 0.2161(15) 0.1504(13) 0.7229(4) 0.033(2) Uani 1 1 d U . .
C211 C 0.775(2) 0.1793(18) 0.7363(5) 0.0266(19) Uani 1 1 d U . .
C212 C 0.7723(18) 0.2126(16) 0.7765(4) 0.0245(18) Uani 1 1 d U . .
O211 O 0.6420(14) 0.2402(12) 0.7211(3) 0.0268(16) Uani 1 1 d U . .
O212 O 0.6458(13) 0.3024(11) 0.7834(3) 0.0257(16) Uani 1 1 d U . .
O213 O 0.8799(15) 0.1525(14) 0.7960(4) 0.034(2) Uani 1 1 d U . .
O214 O 0.8937(14) 0.1017(11) 0.7249(3) 0.026(2) Uani 1 1 d U . .
C221 C 0.330(2) 0.6116(19) 0.7347(5) 0.0259(19) Uani 1 1 d U . .
C222 C 0.268(2) 0.5785(19) 0.7725(5) 0.0265(19) Uani 1 1 d U . .
O221 O 0.4272(14) 0.5092(12) 0.7221(3) 0.0272(17) Uani 1 1 d U . .
O222 O 0.3195(14) 0.4506(13) 0.7834(3) 0.0301(18) Uani 1 1 d U . .
O223 O 0.1789(15) 0.6672(13) 0.7892(3) 0.030(2) Uani 1 1 d U . .
O224 O 0.2876(14) 0.7248(13) 0.7217(3) 0.032(2) Uani 1 1 d U . .
N101 N 0.8687(16) 0.0522(15) 0.2312(4) 0.032(4) Uani 1 1 d D . .
H101 H 0.935(10) 0.028(11) 0.212(2) 0.049 Uiso 1 1 d D . .
H102 H 0.782(8) 0.039(12) 0.227(3) 0.049 Uiso 1 1 d D . .
H103 H 0.914(12) -0.001(9) 0.2518(19) 0.049 Uiso 1 1 d D . .
H104 H 0.843(13) 0.139(5) 0.233(3) 0.049 Uiso 1 1 d D . .
N201 N 0.1363(16) 0.9357(14) 0.7672(4) 0.028(3) Uani 1 1 d D . .
H201 H 0.165(12) 0.878(8) 0.751(2) 0.042 Uiso 1 1 d D . .
H202 H 0.053(9) 1.011(7) 0.760(3) 0.042 Uiso 1 1 d D . .
H203 H 0.110(12) 0.895(9) 0.7883(17) 0.042 Uiso 1 1 d D . .
H204 H 0.215(9) 0.958(11) 0.772(3) 0.042 Uiso 1 1 d D . .
C301 C 0.0391(16) 0.5292(13) 0.2602(3) 0.0322(19) Uani 1 1 d U . .
H301 H -0.0633 0.5345 0.2699 0.039 Uiso 1 1 calc R . .
C302 C 0.1546(18) 0.3845(17) 0.2645(4) 0.0295(18) Uani 1 1 d U . .
C303 C 0.0926(19) 0.2878(15) 0.2739(4) 0.0282(19) Uani 1 1 d U . .
H303 H -0.0146 0.3136 0.2777 0.034 Uiso 1 1 calc R . .
C304 C 0.1906(16) 0.1541(14) 0.2775(4) 0.0308(19) Uani 1 1 d U . .
H304 H 0.1484 0.0894 0.2825 0.037 Uiso 1 1 calc R . .
C305 C 0.3447(16) 0.1152(15) 0.2740(4) 0.030(2) Uani 1 1 d U . .
H305 H 0.4101 0.0243 0.2768 0.036 Uiso 1 1 calc R . .
C306 C 0.4070(17) 0.2129(14) 0.2659(4) 0.031(2) Uani 1 1 d U . .
H306 H 0.5148 0.1874 0.2642 0.037 Uiso 1 1 calc R . .
C307 C 0.3106(17) 0.3445(14) 0.2607(4) 0.0302(19) Uani 1 1 d U . .
H307 H 0.3528 0.4087 0.2543 0.036 Uiso 1 1 calc R . .
C308 C 0.027(2) 0.5801(18) 0.2201(4) 0.031(3) Uani 1 1 d U . .
H30C H -0.0467 0.6720 0.2166 0.046 Uiso 1 1 calc R . .
H30D H -0.0073 0.5263 0.2074 0.046 Uiso 1 1 calc R . .
H30E H 0.1277 0.5747 0.2107 0.046 Uiso 1 1 calc R . .
O301 O 0.0928(12) 0.5997(10) 0.2797(3) 0.039(2) Uani 1 1 d U . .
H30F H 0.0228 0.6739 0.2818 0.059 Uiso 1 1 calc R . .
C401 C 0.8847(16) 0.4629(14) 0.7386(3) 0.0329(19) Uani 1 1 d U . .
H401 H 0.7968 0.4351 0.7396 0.039 Uiso 1 1 calc R . .
C402 C 0.8187(18) 0.6132(18) 0.7331(4) 0.0300(18) Uani 1 1 d U . .
C403 C 0.6629(18) 0.6894(15) 0.7375(4) 0.034(2) Uani 1 1 d U . .
H403 H 0.5962 0.6452 0.7439 0.040 Uiso 1 1 calc R . .
C404 C 0.6000(17) 0.8257(15) 0.7332(4) 0.033(2) Uani 1 1 d U . .
H404 H 0.4930 0.8737 0.7361 0.040 Uiso 1 1 calc R . .
C405 C 0.6955(17) 0.8887(17) 0.7246(4) 0.034(2) Uani 1 1 d U . .
H405 H 0.6548 0.9823 0.7216 0.041 Uiso 1 1 calc R . .
C406 C 0.8526(16) 0.8183(15) 0.7202(4) 0.032(2) Uani 1 1 d U . .
H406 H 0.9190 0.8631 0.7145 0.038 Uiso 1 1 calc R . .
C407 C 0.909(2) 0.6847(15) 0.7242(4) 0.0310(19) Uani 1 1 d U . .
H407 H 1.0159 0.6376 0.7208 0.037 Uiso 1 1 calc R . .
C408 C 0.969(2) 0.407(2) 0.7731(4) 0.037(3) Uani 1 1 d U . .
H40C H 1.0187 0.3108 0.7743 0.055 Uiso 1 1 calc R . .
H40D H 0.8963 0.4302 0.7933 0.055 Uiso 1 1 calc R . .
H40E H 1.0463 0.4429 0.7745 0.055 Uiso 1 1 calc R . .
O401 O 0.9693(11) 0.4239(9) 0.7075(2) 0.0345(19) Uani 1 1 d U . .
H40F H 1.0404 0.3495 0.7123 0.052 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0171(10) 0.0298(13) 0.0251(13) -0.0078(10) 0.0023(9) -0.0061(10)
Fe2 0.0270(12) 0.0235(12) 0.0251(13) -0.0056(10) 0.0012(10) -0.0097(10)
C1 0.012(5) 0.019(5) 0.030(4) -0.003(3) 0.003(4) -0.005(4)
C2 0.014(5) 0.019(5) 0.028(3) -0.005(3) 0.001(4) -0.006(4)
C3 0.017(5) 0.029(5) 0.021(3) 0.001(3) -0.009(4) -0.011(5)
C4 0.022(5) 0.028(5) 0.021(3) 0.002(3) -0.009(4) -0.009(5)
C5 0.027(4) 0.035(4) 0.023(3) -0.007(3) 0.004(3) -0.014(3)
C6 0.024(5) 0.036(5) 0.023(3) -0.008(3) 0.003(4) -0.020(4)
C7 0.037(6) 0.025(5) 0.021(3) -0.003(3) -0.003(4) -0.009(4)
C8 0.037(4) 0.028(4) 0.021(3) -0.004(3) -0.002(3) -0.011(4)
C9 0.028(6) 0.029(6) 0.021(4) -0.004(4) -0.004(5) -0.004(5)
C10 0.031(6) 0.029(6) 0.022(4) -0.007(4) -0.003(5) -0.005(5)
S1 0.052(3) 0.027(2) 0.0220(19) -0.0075(17) 0.003(2) -0.021(2)
S2 0.030(2) 0.038(3) 0.0196(19) -0.0085(17) 0.0076(17) -0.020(2)
S3 0.041(3) 0.047(3) 0.0175(18) -0.0095(18) 0.0076(18) -0.026(2)
S4 0.031(2) 0.032(2) 0.0208(18) -0.0056(17) 0.0021(17) -0.013(2)
S5 0.033(2) 0.028(2) 0.026(2) -0.0063(17) 0.0019(18) -0.013(2)
S6 0.033(2) 0.042(3) 0.0190(18) -0.0090(18) 0.0058(18) -0.021(2)
S7 0.037(2) 0.031(2) 0.0231(19) -0.0058(17) 0.0039(18) -0.016(2)
S8 0.032(2) 0.022(2) 0.030(2) -0.0082(17) 0.0071(18) -0.0061(19)
C11 0.030(7) 0.032(6) 0.026(4) -0.008(4) 0.005(5) -0.017(6)
C12 0.033(7) 0.030(6) 0.027(4) -0.008(4) 0.006(5) -0.017(6)
C13 0.019(5) 0.024(5) 0.028(3) -0.007(3) 0.002(4) -0.014(4)
C14 0.018(5) 0.023(5) 0.029(3) -0.008(3) 0.004(4) -0.012(4)
C15 0.027(5) 0.019(4) 0.027(3) -0.006(3) -0.003(4) -0.002(4)
C16 0.025(4) 0.019(3) 0.027(3) -0.005(3) -0.004(3) -0.004(3)
C17 0.039(7) 0.016(5) 0.028(3) -0.009(4) 0.007(5) -0.005(5)
C18 0.041(7) 0.016(5) 0.027(3) -0.008(4) 0.004(5) -0.004(5)
C19 0.037(7) 0.030(5) 0.022(4) -0.006(4) 0.001(4) -0.008(5)
C20 0.037(7) 0.031(6) 0.025(4) -0.006(4) -0.001(5) -0.009(5)
S11 0.029(2) 0.029(2) 0.0261(19) -0.0060(17) 0.0016(17) -0.015(2)
S12 0.059(3) 0.037(3) 0.020(2) -0.0075(18) 0.000(2) -0.030(3)
S13 0.041(3) 0.033(2) 0.024(2) -0.0096(18) 0.0053(19) -0.020(2)
S14 0.029(2) 0.0151(19) 0.032(2) -0.0060(16) -0.0037(18) -0.0066(18)
S15 0.027(2) 0.0177(19) 0.0291(19) -0.0034(15) -0.0020(17) -0.0066(17)
S16 0.039(3) 0.027(2) 0.030(2) -0.0089(18) 0.002(2) -0.016(2)
S17 0.029(2) 0.029(2) 0.030(2) -0.0061(18) 0.0070(18) -0.009(2)
S18 0.035(2) 0.019(2) 0.028(2) -0.0036(17) -0.0056(18) -0.0085(19)
C21 0.029(5) 0.031(6) 0.021(4) -0.009(4) 0.006(4) -0.007(4)
C22 0.028(5) 0.028(6) 0.020(4) -0.007(4) 0.005(4) -0.010(4)
C23 0.029(4) 0.021(4) 0.024(3) -0.005(3) 0.001(3) -0.014(3)
C24 0.029(4) 0.021(4) 0.022(3) -0.008(3) -0.002(3) -0.016(3)
C25 0.021(4) 0.030(5) 0.026(3) -0.011(3) -0.004(3) -0.015(3)
C26 0.026(4) 0.031(4) 0.025(3) -0.008(3) -0.003(3) -0.011(3)
C27 0.030(4) 0.028(4) 0.017(3) -0.005(3) 0.002(3) -0.013(3)
C28 0.029(4) 0.025(4) 0.020(3) -0.003(3) 0.002(3) -0.015(3)
C29 0.032(6) 0.038(6) 0.019(3) -0.006(4) 0.006(4) -0.011(4)
C30 0.034(5) 0.040(6) 0.019(4) -0.002(4) 0.003(4) -0.011(5)
S21 0.031(2) 0.031(2) 0.025(2) -0.0062(18) 0.0008(16) -0.0071(19)
S22 0.027(2) 0.021(2) 0.029(2) -0.0062(17) -0.0032(16) -0.0056(17)
S23 0.0251(19) 0.028(2) 0.0271(19) -0.0036(17) 0.0000(15) -0.0054(16)
S24 0.030(2) 0.026(2) 0.0263(19) -0.0047(16) -0.0043(16) -0.0067(17)
S25 0.028(2) 0.036(2) 0.0214(18) -0.0053(17) 0.0013(15) -0.0073(17)
S26 0.029(2) 0.030(2) 0.0190(18) -0.0054(16) -0.0005(15) -0.0061(17)
S27 0.031(2) 0.035(2) 0.0173(19) -0.0079(17) 0.0044(16) -0.0117(19)
S28 0.031(2) 0.034(2) 0.0186(18) -0.0043(17) -0.0006(16) -0.0081(19)
C31 0.036(6) 0.019(5) 0.032(4) -0.011(4) -0.002(4) -0.008(4)
C32 0.034(5) 0.021(5) 0.031(4) -0.008(4) -0.002(4) -0.008(4)
C33 0.027(3) 0.020(4) 0.028(3) -0.007(3) -0.002(3) -0.012(3)
C34 0.031(4) 0.021(4) 0.030(3) -0.007(3) -0.003(3) -0.011(3)
C35 0.028(5) 0.027(5) 0.021(3) 0.004(3) 0.005(3) -0.012(3)
C36 0.029(5) 0.032(5) 0.021(3) 0.005(4) 0.008(3) -0.012(4)
C37 0.025(4) 0.029(5) 0.023(3) -0.007(3) 0.001(3) -0.010(3)
C38 0.026(4) 0.032(4) 0.025(3) -0.005(3) 0.000(3) -0.007(3)
C39 0.037(5) 0.026(6) 0.024(4) -0.008(4) -0.002(4) -0.011(4)
C40 0.039(5) 0.025(6) 0.023(4) -0.006(4) -0.007(4) -0.011(4)
S31 0.027(2) 0.022(2) 0.032(2) -0.0037(17) -0.0030(17) -0.0058(17)
S32 0.031(2) 0.028(2) 0.027(2) -0.0068(18) -0.0031(17) -0.0091(19)
S33 0.028(2) 0.023(2) 0.031(2) -0.0069(16) -0.0016(16) -0.0095(16)
S34 0.030(2) 0.028(2) 0.030(2) -0.0064(17) -0.0037(17) -0.0115(18)
S35 0.034(2) 0.029(2) 0.0218(18) -0.0100(16) 0.0032(15) -0.0133(17)
S36 0.028(2) 0.036(2) 0.0219(19) -0.0056(17) 0.0030(16) -0.0122(18)
S37 0.0237(19) 0.030(2) 0.027(2) -0.0074(17) -0.0008(16) -0.0060(17)
S38 0.031(2) 0.029(2) 0.0211(18) -0.0073(17) -0.0023(16) -0.0065(19)
C41 0.024(4) 0.027(6) 0.026(4) -0.002(4) -0.001(3) -0.012(4)
C42 0.025(4) 0.027(6) 0.026(4) 0.002(5) -0.001(3) -0.011(4)
C43 0.020(3) 0.043(4) 0.025(3) -0.003(3) 0.003(2) -0.009(3)
C44 0.021(3) 0.043(4) 0.022(3) -0.003(3) 0.003(2) -0.007(3)
C45 0.019(3) 0.036(5) 0.024(4) -0.006(4) 0.005(2) -0.008(4)
C46 0.021(3) 0.037(4) 0.023(3) -0.005(3) 0.003(2) -0.005(3)
C47 0.022(4) 0.014(5) 0.029(3) -0.009(4) -0.003(2) -0.007(4)
C48 0.023(4) 0.010(5) 0.029(3) -0.012(4) -0.004(3) -0.004(4)
C49 0.026(5) 0.033(7) 0.026(5) -0.009(5) -0.003(4) -0.002(5)
C50 0.027(5) 0.034(7) 0.027(4) -0.004(5) -0.004(3) -0.001(5)
S41 0.025(2) 0.037(2) 0.022(2) -0.0039(18) 0.0001(16) -0.0027(19)
S42 0.0189(18) 0.043(3) 0.032(2) -0.007(2) 0.0005(16) -0.0079(19)
S43 0.0222(18) 0.046(3) 0.026(2) -0.0065(19) 0.0003(15) -0.009(2)
S44 0.0223(18) 0.044(3) 0.024(2) -0.0088(19) 0.0044(16) -0.015(2)
S45 0.0229(19) 0.038(3) 0.027(2) -0.0096(19) 0.0031(15) -0.0112(19)
S46 0.0222(18) 0.041(3) 0.0196(18) -0.0076(17) 0.0013(14) -0.0054(18)
S47 0.024(2) 0.033(2) 0.026(2) -0.0110(19) -0.0011(16) -0.0029(19)
S48 0.0161(18) 0.024(2) 0.035(2) -0.0074(18) -0.0041(15) 0.0050(16)
C51 0.023(4) 0.030(7) 0.030(5) -0.004(5) -0.004(3) -0.009(4)
C52 0.024(4) 0.034(7) 0.030(4) -0.001(5) -0.001(3) -0.008(5)
C53 0.020(3) 0.023(5) 0.032(3) -0.008(4) -0.001(3) -0.008(4)
C54 0.019(3) 0.024(4) 0.032(3) -0.010(3) 0.000(2) -0.008(3)
C55 0.020(4) 0.032(7) 0.028(4) -0.006(5) 0.001(3) -0.011(5)
C56 0.022(4) 0.033(7) 0.026(4) -0.004(5) 0.001(3) -0.008(5)
C57 0.029(4) 0.021(5) 0.033(4) -0.011(4) -0.006(3) -0.010(4)
C58 0.030(4) 0.023(6) 0.031(4) -0.012(4) -0.003(3) -0.011(5)
C59 0.031(5) 0.059(9) 0.035(5) -0.014(6) -0.006(3) -0.020(5)
C60 0.031(5) 0.058(9) 0.035(4) -0.013(6) -0.010(4) -0.018(5)
S51 0.0235(19) 0.031(2) 0.033(2) -0.0114(19) -0.0022(16) -0.0030(18)
S52 0.0180(19) 0.035(2) 0.031(2) -0.0082(19) -0.0032(16) -0.0076(19)
S53 0.0179(17) 0.047(3) 0.026(2) -0.008(2) 0.0035(15) -0.0118(19)
S54 0.0164(16) 0.030(2) 0.028(2) -0.0066(17) 0.0010(14) -0.0059(16)
S55 0.0253(19) 0.037(3) 0.026(2) -0.0032(19) -0.0029(16) -0.002(2)
S56 0.0232(19) 0.047(3) 0.024(2) -0.007(2) -0.0010(16) -0.007(2)
S57 0.030(2) 0.045(3) 0.027(2) -0.009(2) -0.0006(18) -0.012(2)
S58 0.035(2) 0.044(3) 0.032(2) -0.011(2) -0.0107(18) -0.011(2)
C61 0.027(5) 0.022(6) 0.026(4) -0.004(5) 0.000(3) -0.003(4)
C62 0.029(5) 0.028(7) 0.023(4) -0.005(5) 0.003(3) 0.001(5)
C63 0.013(3) 0.036(6) 0.028(4) -0.009(4) 0.002(3) -0.004(4)
C64 0.015(3) 0.039(5) 0.030(3) -0.012(4) 0.002(2) -0.002(4)
C65 0.021(4) 0.032(7) 0.027(4) -0.008(5) 0.002(3) -0.011(5)
C66 0.024(4) 0.037(7) 0.026(4) -0.006(5) 0.001(3) -0.008(5)
C67 0.028(4) 0.035(6) 0.022(4) -0.003(4) 0.001(3) -0.008(5)
C68 0.026(4) 0.034(6) 0.023(4) -0.005(4) 0.003(3) -0.011(5)
C69 0.029(4) 0.041(7) 0.025(4) -0.014(5) 0.006(3) -0.013(5)
C70 0.028(4) 0.037(7) 0.029(5) -0.013(5) 0.007(4) -0.016(5)
S61 0.0122(17) 0.042(3) 0.034(2) -0.015(2) 0.0022(15) 0.0000(18)
S62 0.021(2) 0.030(2) 0.027(2) -0.0071(19) 0.0018(16) 0.0014(18)
S63 0.0175(17) 0.041(3) 0.028(2) -0.0086(19) 0.0021(15) -0.0092(19)
S64 0.0183(17) 0.036(3) 0.031(2) -0.0111(19) 0.0025(15) -0.0088(18)
S65 0.0237(19) 0.052(3) 0.026(2) -0.009(2) 0.0022(15) -0.009(2)
S66 0.0247(19) 0.033(2) 0.026(2) -0.0063(19) -0.0020(15) -0.0029(19)
S67 0.028(2) 0.040(3) 0.024(2) -0.0069(19) 0.0023(16) -0.010(2)
S68 0.027(2) 0.049(3) 0.025(2) -0.010(2) 0.0062(16) -0.011(2)
C71 0.019(4) 0.041(7) 0.022(4) -0.005(5) 0.003(3) -0.011(4)
C72 0.018(4) 0.040(7) 0.022(4) -0.004(5) 0.004(3) -0.012(4)
C73 0.025(4) 0.045(8) 0.022(4) -0.004(5) 0.001(3) 0.000(5)
C74 0.024(4) 0.043(8) 0.021(3) -0.001(5) 0.002(3) 0.000(5)
C75 0.022(3) 0.028(4) 0.028(3) -0.010(3) -0.001(2) -0.005(3)
C76 0.020(3) 0.025(5) 0.029(4) -0.009(4) -0.001(3) -0.005(4)
C77 0.026(3) 0.012(4) 0.030(4) -0.007(4) 0.000(3) -0.007(4)
C78 0.026(3) 0.013(5) 0.029(4) -0.006(4) -0.002(3) -0.006(4)
C79 0.035(5) 0.040(8) 0.029(4) -0.016(5) 0.003(3) -0.012(5)
C80 0.036(5) 0.043(8) 0.031(5) -0.015(5) 0.003(3) -0.011(5)
S71 0.027(2) 0.051(3) 0.0199(19) -0.011(2) 0.0009(15) -0.011(2)
S72 0.0186(19) 0.035(2) 0.026(2) -0.0069(19) 0.0013(16) -0.0044(19)
S73 0.0193(18) 0.028(2) 0.029(2) -0.0060(17) -0.0003(15) -0.0060(17)
S74 0.0213(18) 0.037(2) 0.0235(19) -0.0069(19) 0.0012(15) -0.0024(19)
S75 0.0203(18) 0.034(3) 0.032(2) -0.0092(19) -0.0008(16) -0.0032(19)
S76 0.0192(17) 0.033(2) 0.026(2) -0.0093(17) 0.0004(15) -0.0074(17)
S77 0.030(2) 0.037(3) 0.027(2) -0.0058(19) -0.0043(17) -0.011(2)
S78 0.032(2) 0.037(3) 0.032(2) -0.015(2) 0.0048(18) -0.011(2)
C101 0.025(4) 0.024(4) 0.030(4) -0.009(3) -0.002(3) -0.007(3)
C102 0.020(4) 0.024(3) 0.030(4) -0.009(3) -0.001(3) -0.005(3)
O101 0.022(3) 0.025(4) 0.031(4) -0.007(3) -0.002(3) -0.008(3)
O102 0.020(4) 0.027(3) 0.032(4) -0.006(3) -0.002(3) -0.007(3)
O103 0.031(5) 0.025(5) 0.030(5) -0.007(3) 0.000(4) -0.006(4)
O104 0.035(5) 0.043(6) 0.036(5) -0.007(5) -0.005(4) -0.024(4)
C111 0.028(4) 0.023(3) 0.032(4) -0.011(3) 0.001(3) -0.011(3)
C112 0.023(4) 0.023(3) 0.035(4) -0.010(3) 0.004(3) -0.011(3)
O111 0.031(4) 0.025(3) 0.029(4) -0.010(3) 0.004(3) -0.011(3)
O112 0.021(3) 0.023(3) 0.036(4) -0.011(3) 0.010(3) -0.012(3)
O113 0.027(5) 0.026(4) 0.040(6) -0.006(4) 0.005(4) 0.003(4)
O114 0.041(6) 0.025(3) 0.032(5) -0.011(3) 0.000(4) -0.018(4)
C121 0.014(3) 0.026(4) 0.033(4) -0.009(3) 0.000(3) -0.009(3)
C122 0.017(3) 0.024(4) 0.036(4) -0.010(3) -0.003(3) -0.008(3)
O121 0.014(3) 0.032(4) 0.032(4) -0.011(3) -0.001(2) -0.002(3)
O122 0.021(3) 0.023(4) 0.036(4) -0.012(3) 0.000(3) -0.007(3)
O123 0.028(4) 0.034(6) 0.034(5) -0.006(5) -0.009(4) 0.000(4)
O124 0.013(3) 0.039(6) 0.031(5) 0.000(4) 0.000(3) -0.001(4)
C201 0.031(4) 0.034(4) 0.023(4) -0.003(3) -0.003(3) -0.014(3)
C202 0.029(4) 0.031(4) 0.020(4) -0.003(3) 0.000(3) -0.014(3)
O201 0.031(4) 0.037(4) 0.024(4) 0.002(3) -0.004(3) -0.015(4)
O202 0.034(4) 0.033(3) 0.020(4) -0.003(3) -0.001(3) -0.016(3)
O203 0.031(5) 0.036(5) 0.025(5) 0.000(4) -0.002(4) -0.018(4)
O204 0.034(5) 0.033(5) 0.032(5) 0.002(4) -0.013(4) -0.013(4)
C211 0.030(3) 0.026(4) 0.026(4) -0.007(3) 0.004(3) -0.012(3)
C212 0.024(3) 0.025(4) 0.026(4) -0.007(3) 0.004(3) -0.010(3)
O211 0.028(3) 0.029(4) 0.026(4) -0.008(3) 0.002(3) -0.013(3)
O212 0.023(3) 0.027(4) 0.026(4) -0.008(3) 0.003(3) -0.008(3)
O213 0.026(4) 0.038(6) 0.033(5) -0.009(5) -0.004(4) -0.005(4)
O214 0.034(4) 0.025(5) 0.023(4) -0.011(4) 0.001(4) -0.012(3)
C221 0.021(4) 0.029(3) 0.021(4) -0.001(3) 0.000(3) -0.004(3)
C222 0.021(4) 0.031(3) 0.020(4) -0.002(3) -0.001(3) -0.004(3)
O221 0.026(4) 0.030(3) 0.021(4) 0.000(3) 0.004(3) -0.007(3)
O222 0.027(4) 0.033(3) 0.020(4) 0.001(3) 0.002(3) -0.002(3)
O223 0.033(5) 0.034(4) 0.025(5) -0.012(4) 0.004(4) -0.013(4)
O224 0.024(5) 0.035(4) 0.024(5) 0.005(4) 0.005(4) -0.002(4)
N101 0.014(6) 0.020(7) 0.043(9) 0.003(6) -0.001(6) 0.011(5)
N201 0.027(7) 0.025(7) 0.042(9) -0.012(6) -0.006(6) -0.017(6)
C301 0.036(4) 0.031(4) 0.030(4) -0.008(3) -0.002(3) -0.013(3)
C302 0.035(4) 0.030(3) 0.024(4) -0.007(3) 0.001(3) -0.013(3)
C303 0.032(4) 0.032(4) 0.022(4) -0.008(3) 0.000(3) -0.014(3)
C304 0.035(4) 0.032(4) 0.028(4) -0.007(3) -0.001(3) -0.015(4)
C305 0.035(4) 0.030(4) 0.026(4) -0.007(3) 0.003(4) -0.013(3)
C306 0.034(4) 0.033(4) 0.027(4) -0.006(4) 0.002(3) -0.014(3)
C307 0.035(4) 0.031(4) 0.026(4) -0.005(3) 0.004(3) -0.015(3)
C308 0.034(6) 0.029(5) 0.030(4) -0.006(4) -0.007(5) -0.012(5)
O301 0.050(5) 0.032(4) 0.035(4) -0.011(4) -0.009(4) -0.010(4)
C401 0.036(4) 0.036(4) 0.029(4) -0.005(4) 0.000(3) -0.016(3)
C402 0.033(4) 0.035(3) 0.025(4) -0.007(3) 0.000(3) -0.015(3)
C403 0.032(4) 0.041(4) 0.028(4) -0.002(4) 0.002(3) -0.015(3)
C404 0.032(4) 0.039(4) 0.030(4) -0.006(4) 0.000(3) -0.013(3)
C405 0.034(4) 0.038(4) 0.028(4) -0.004(4) 0.001(4) -0.012(3)
C406 0.034(4) 0.036(4) 0.027(4) -0.003(4) 0.003(3) -0.016(4)
C407 0.033(4) 0.036(4) 0.024(4) -0.007(4) 0.002(3) -0.013(3)
C408 0.035(6) 0.044(6) 0.031(5) 0.002(5) 0.000(5) -0.017(5)
O401 0.045(5) 0.026(4) 0.031(4) -0.003(3) 0.001(4) -0.013(4)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Fe1 O102 1.991(13) . ?
Fe1 O111 2.000(13) . ?
Fe1 O122 2.007(11) . ?
Fe1 O121 2.014(12) . ?
Fe1 O101 2.019(11) . ?
Fe1 O112 2.038(11) . ?
Fe2 O222 1.953(12) . ?
Fe2 O211 1.978(12) . ?
Fe2 O201 1.997(12) . ?
Fe2 O212 2.003(12) . ?
Fe2 O221 2.040(13) . ?
Fe2 O202 2.049(13) . ?
C1 C2 1.500(19) . ?
C1 S1 1.790(15) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 S2 1.837(16) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.35(2) . ?
C3 S3 1.750(17) . ?
C3 S2 1.771(15) . ?
C4 S1 1.732(17) . ?
C4 S4 1.755(16) . ?
C5 C6 1.37(2) . ?
C5 S4 1.691(17) . ?
C5 S3 1.803(17) . ?
C6 S6 1.736(18) . ?
C6 S5 1.760(17) . ?
C7 C8 1.33(2) . ?
C7 S5 1.767(19) . ?
C7 S8 1.770(18) . ?
C8 S7 1.703(18) . ?
C8 S6 1.784(17) . ?
C9 C10 1.49(2) . ?
C9 S7 1.834(18) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 S8 1.790(19) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.54(3) . ?
C11 S11 1.795(17) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 S12 1.815(18) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.35(2) . ?
C13 S12 1.721(16) . ?
C13 S13 1.746(18) . ?
C14 S14 1.721(16) . ?
C14 S11 1.800(18) . ?
C15 C16 1.36(2) . ?
C15 S14 1.728(19) . ?
C15 S13 1.754(17) . ?
C16 S15 1.692(16) . ?
C16 S16 1.785(17) . ?
C17 C18 1.32(2) . ?
C17 S18 1.711(16) . ?
C17 S15 1.770(18) . ?
C18 S16 1.768(17) . ?
C18 S17 1.778(19) . ?
C19 C20 1.51(2) . ?
C19 S17 1.832(17) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 S18 1.782(18) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.58(2) . ?
C21 S21 1.842(19) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 S22 1.776(17) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.39(2) . ?
C23 S23 1.677(16) . ?
C23 S22 1.751(18) . ?
C24 S24 1.751(17) . ?
C24 S21 1.782(17) . ?
C25 C26 1.44(2) . ?
C25 S23 1.725(18) . ?
C25 S24 1.745(17) . ?
C26 S25 1.670(17) . ?
C26 S26 1.751(18) . ?
C27 C28 1.40(2) . ?
C27 S28 1.695(17) . ?
C27 S25 1.815(16) . ?
C28 S26 1.711(16) . ?
C28 S27 1.745(17) . ?
C29 C30 1.49(3) . ?
C29 S27 1.868(19) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 S28 1.827(18) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.53(2) . ?
C31 S31 1.763(19) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 S32 1.791(19) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.29(2) . ?
C33 S33 1.694(16) . ?
C33 S32 1.791(17) . ?
C34 S31 1.761(18) . ?
C34 S34 1.789(17) . ?
C35 C36 1.30(2) . ?
C35 S34 1.736(18) . ?
C35 S33 1.806(17) . ?
C36 S36 1.727(19) . ?
C36 S35 1.761(19) . ?
C37 C38 1.31(2) . ?
C37 S38 1.753(18) . ?
C37 S35 1.802(16) . ?
C38 S37 1.700(18) . ?
C38 S36 1.769(19) . ?
C39 C40 1.45(3) . ?
C39 S37 1.777(19) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 S38 1.835(18) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.50(2) . ?
C41 S41 1.806(18) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 S42 1.841(17) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.43(2) . ?
C43 S42 1.685(18) . ?
C43 S43 1.754(18) . ?
C44 S41 1.687(17) . ?
C44 S44 1.783(18) . ?
C45 C46 1.35(2) . ?
C45 S43 1.742(19) . ?
C45 S44 1.763(17) . ?
C46 S46 1.703(17) . ?
C46 S45 1.772(18) . ?
C47 C48 1.33(2) . ?
C47 S48 1.758(17) . ?
C47 S45 1.779(17) . ?
C48 S46 1.743(17) . ?
C48 S47 1.760(17) . ?
C49 C50 1.53(2) . ?
C49 S47 1.727(17) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 S48 1.813(19) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.52(2) . ?
C51 S51 1.778(16) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 S52 1.808(19) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.41(2) . ?
C53 S52 1.722(17) . ?
C53 S53 1.746(18) . ?
C54 S51 1.684(17) . ?
C54 S54 1.765(17) . ?
C55 C56 1.42(2) . ?
C55 S53 1.710(18) . ?
C55 S54 1.737(18) . ?
C56 S55 1.708(18) . ?
C56 S56 1.722(18) . ?
C57 C58 1.31(2) . ?
C57 S55 1.720(18) . ?
C57 S58 1.764(18) . ?
C58 S56 1.760(18) . ?
C58 S57 1.781(18) . ?
C59 C60 1.55(3) . ?
C59 S57 1.82(2) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 S58 1.73(2) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.50(2) . ?
C61 S61 1.856(18) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 S62 1.799(19) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.38(2) . ?
C63 S62 1.718(17) . ?
C63 S63 1.749(18) . ?
C64 S61 1.702(18) . ?
C64 S64 1.764(18) . ?
C65 C66 1.33(2) . ?
C65 S63 1.747(17) . ?
C65 S64 1.746(17) . ?
C66 S65 1.734(19) . ?
C66 S66 1.756(19) . ?
C67 C68 1.30(2) . ?
C67 S65 1.741(18) . ?
C67 S68 1.802(17) . ?
C68 S67 1.728(18) . ?
C68 S66 1.746(18) . ?
C69 C70 1.52(3) . ?
C69 S67 1.779(18) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 S68 1.837(17) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.48(2) . ?
C71 S71 1.791(17) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 S72 1.868(17) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.35(2) . ?
C73 S72 1.741(18) . ?
C73 S73 1.767(19) . ?
C74 S71 1.728(19) . ?
C74 S74 1.760(18) . ?
C75 C76 1.39(2) . ?
C75 S74 1.699(18) . ?
C75 S73 1.767(17) . ?
C76 S75 1.733(18) . ?
C76 S76 1.747(18) . ?
C77 C78 1.28(2) . ?
C77 S75 1.747(17) . ?
C77 S78 1.775(16) . ?
C78 S76 1.732(17) . ?
C78 S77 1.797(16) . ?
C79 C80 1.51(3) . ?
C79 S77 1.781(19) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 S78 1.82(2) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C101 O104 1.27(2) . ?
C101 O101 1.32(2) . ?
C101 C102 1.54(3) . ?
C102 O103 1.19(2) . ?
C102 O102 1.31(2) . ?
C111 O114 1.25(2) . ?
C111 O111 1.31(2) . ?
C111 C112 1.56(3) . ?
C112 O113 1.19(2) . ?
C112 O112 1.25(2) . ?
C121 O124 1.230(19) . ?
C121 O121 1.281(19) . ?
C121 C122 1.54(2) . ?
C122 O123 1.22(2) . ?
C122 O122 1.319(18) . ?
C201 O204 1.18(2) . ?
C201 O201 1.27(2) . ?
C201 C202 1.58(3) . ?
C202 O202 1.26(2) . ?
C202 O203 1.27(2) . ?
C211 O214 1.21(2) . ?
C211 O211 1.30(2) . ?
C211 C212 1.60(2) . ?
C212 O213 1.20(2) . ?
C212 O212 1.262(18) . ?
C221 O224 1.20(2) . ?
C221 O221 1.28(2) . ?
C221 C222 1.56(2) . ?
C222 O223 1.24(2) . ?
C222 O222 1.32(2) . ?
N101 H101 0.92(4) . ?
N101 H102 0.92(4) . ?
N101 H103 0.92(4) . ?
N101 H104 0.91(4) . ?
N201 H201 0.91(4) . ?
N201 H202 0.91(4) . ?
N201 H203 0.93(4) . ?
N201 H204 0.92(4) . ?
C301 O301 1.398(14) . ?
C301 C308 1.529(19) . ?
C301 C302 1.54(2) . ?
C301 H301 1.0000 . ?
C302 C307 1.37(2) . ?
C302 C303 1.42(2) . ?
C303 C304 1.40(2) . ?
C303 H303 0.9500 . ?
C304 C305 1.357(18) . ?
C304 H304 0.9500 . ?
C305 C306 1.427(18) . ?
C305 H305 0.9500 . ?
C306 C307 1.379(19) . ?
C306 H306 0.9500 . ?
C307 H307 0.9500 . ?
C308 H30C 0.9800 . ?
C308 H30D 0.9800 . ?
C308 H30E 0.9800 . ?
O301 H30F 0.8400 . ?
C401 O401 1.395(15) . ?
C401 C408 1.49(2) . ?
C401 C402 1.52(2) . ?
C401 H401 1.0000 . ?
C402 C407 1.39(2) . ?
C402 C403 1.40(2) . ?
C403 C404 1.38(2) . ?
C403 H403 0.9500 . ?
C404 C405 1.355(19) . ?
C404 H404 0.9500 . ?
C405 C406 1.396(18) . ?
C405 H405 0.9500 . ?
C406 C407 1.36(2) . ?
C406 H406 0.9500 . ?
C407 H407 0.9500 . ?
C408 H40C 0.9800 . ?
C408 H40D 0.9800 . ?
C408 H40E 0.9800 . ?
O401 H40F 0.8400 . ?

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
O102 Fe1 O111 167.5(5) . . ?
O102 Fe1 O122 86.3(5) . . ?
O111 Fe1 O122 103.3(5) . . ?
O102 Fe1 O121 95.4(5) . . ?
O111 Fe1 O121 93.5(5) . . ?
O122 Fe1 O121 83.1(5) . . ?
O102 Fe1 O101 80.6(5) . . ?
O111 Fe1 O101 90.9(5) . . ?
O122 Fe1 O101 164.4(5) . . ?
O121 Fe1 O101 89.7(5) . . ?
O102 Fe1 O112 92.2(5) . . ?
O111 Fe1 O112 80.5(5) . . ?
O122 Fe1 O112 88.0(5) . . ?
O121 Fe1 O112 167.8(5) . . ?
O101 Fe1 O112 100.9(5) . . ?
O222 Fe2 O211 167.2(5) . . ?
O222 Fe2 O201 100.4(5) . . ?
O211 Fe2 O201 89.6(5) . . ?
O222 Fe2 O212 93.3(5) . . ?
O211 Fe2 O212 79.4(5) . . ?
O201 Fe2 O212 159.0(5) . . ?
O222 Fe2 O221 80.0(5) . . ?
O211 Fe2 O221 91.6(5) . . ?
O201 Fe2 O221 93.3(5) . . ?
O212 Fe2 O221 104.8(5) . . ?
O222 Fe2 O202 89.9(5) . . ?
O211 Fe2 O202 99.9(5) . . ?
O201 Fe2 O202 79.1(5) . . ?
O212 Fe2 O202 85.1(5) . . ?
O221 Fe2 O202 166.1(5) . . ?
C2 C1 S1 113.6(10) . . ?
C2 C1 H1A 108.8 . . ?
S1 C1 H1A 108.8 . . ?
C2 C1 H1B 108.8 . . ?
S1 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C1 C2 S2 113.6(11) . . ?
C1 C2 H2A 108.8 . . ?
S2 C2 H2A 108.9 . . ?
C1 C2 H2B 108.8 . . ?
S2 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C4 C3 S3 119.4(12) . . ?
C4 C3 S2 129.0(13) . . ?
S3 C3 S2 111.2(9) . . ?
C3 C4 S1 127.8(13) . . ?
C3 C4 S4 115.5(12) . . ?
S1 C4 S4 116.7(9) . . ?
C6 C5 S4 125.6(13) . . ?
C6 C5 S3 118.6(12) . . ?
S4 C5 S3 115.8(9) . . ?
C5 C6 S6 123.2(12) . . ?
C5 C6 S5 120.9(13) . . ?
S6 C6 S5 115.7(10) . . ?
C8 C7 S5 119.5(13) . . ?
C8 C7 S8 129.5(14) . . ?
S5 C7 S8 111.0(10) . . ?
C7 C8 S7 127.6(14) . . ?
C7 C8 S6 115.0(13) . . ?
S7 C8 S6 117.2(10) . . ?
C10 C9 S7 110.9(13) . . ?
C10 C9 H9A 109.5 . . ?
S7 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
S7 C9 H9B 109.5 . . ?
H9A C9 H9B 108.0 . . ?
C9 C10 S8 117.7(13) . . ?
C9 C10 H10A 107.9 . . ?
S8 C10 H10A 107.9 . . ?
C9 C10 H10B 107.9 . . ?
S8 C10 H10B 107.9 . . ?
H10A C10 H10B 107.2 . . ?
C4 S1 C1 101.0(8) . . ?
C3 S2 C2 100.4(7) . . ?
C3 S3 C5 92.6(8) . . ?
C5 S4 C4 96.5(8) . . ?
C6 S5 C7 93.9(8) . . ?
C6 S6 C8 95.8(8) . . ?
C8 S7 C9 99.3(9) . . ?
C7 S8 C10 100.8(9) . . ?
C12 C11 S11 113.6(13) . . ?
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 111.3(12) . . ?
C11 C12 H12A 109.4 . . ?
S12 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
S12 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C14 C13 S12 131.3(14) . . ?
C14 C13 S13 114.2(12) . . ?
S12 C13 S13 114.2(9) . . ?
C13 C14 S14 120.6(13) . . ?
C13 C14 S11 124.3(13) . . ?
S14 C14 S11 115.1(9) . . ?
C16 C15 S14 121.0(12) . . ?
C16 C15 S13 123.8(13) . . ?
S14 C15 S13 115.2(10) . . ?
C15 C16 S15 123.5(13) . . ?
C15 C16 S16 121.2(12) . . ?
S15 C16 S16 115.0(9) . . ?
C18 C17 S18 131.8(14) . . ?
C18 C17 S15 113.6(12) . . ?
S18 C17 S15 114.6(10) . . ?
C17 C18 S16 120.5(14) . . ?
C17 C18 S17 126.4(13) . . ?
S16 C18 S17 113.1(9) . . ?
C20 C19 S17 113.7(12) . . ?
C20 C19 H19A 108.8 . . ?
S17 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
S17 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C19 C20 S18 114.6(12) . . ?
C19 C20 H20A 108.6 . . ?
S18 C20 H20A 108.6 . . ?
C19 C20 H20B 108.6 . . ?
S18 C20 H20B 108.6 . . ?
H20A C20 H20B 107.6 . . ?
C11 S11 C14 98.7(8) . . ?
C13 S12 C12 104.1(8) . . ?
C13 S13 C15 95.7(8) . . ?
C14 S14 C15 94.2(8) . . ?
C16 S15 C17 97.7(8) . . ?
C18 S16 C16 92.6(8) . . ?
C18 S17 C19 98.3(8) . . ?
C17 S18 C20 102.7(9) . . ?
C22 C21 S21 111.1(11) . . ?
C22 C21 H21A 109.4 . . ?
S21 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
S21 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 S22 111.7(12) . . ?
C21 C22 H22A 109.3 . . ?
S22 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
S22 C22 H22B 109.3 . . ?
H22A C22 H22B 107.9 . . ?
C24 C23 S23 117.7(13) . . ?
C24 C23 S22 122.3(12) . . ?
S23 C23 S22 120.0(10) . . ?
C23 C24 S24 116.2(12) . . ?
C23 C24 S21 131.5(13) . . ?
S24 C24 S21 112.4(10) . . ?
C26 C25 S23 123.3(13) . . ?
C26 C25 S24 120.5(13) . . ?
S23 C25 S24 116.2(9) . . ?
C25 C26 S25 123.9(14) . . ?
C25 C26 S26 117.1(13) . . ?
S25 C26 S26 118.9(9) . . ?
C28 C27 S28 130.9(12) . . ?
C28 C27 S25 112.1(11) . . ?
S28 C27 S25 116.7(10) . . ?
C27 C28 S26 119.9(12) . . ?
C27 C28 S27 125.2(12) . . ?
S26 C28 S27 114.8(10) . . ?
C30 C29 S27 116.5(12) . . ?
C30 C29 H29A 108.2 . . ?
S27 C29 H29A 108.2 . . ?
C30 C29 H29B 108.2 . . ?
S27 C29 H29B 108.2 . . ?
H29A C29 H29B 107.3 . . ?
C29 C30 S28 110.6(13) . . ?
C29 C30 H30A 109.5 . . ?
S28 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
S28 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C24 S21 C21 102.6(8) . . ?
C23 S22 C22 101.7(8) . . ?
C23 S23 C25 96.1(8) . . ?
C25 S24 C24 93.8(8) . . ?
C26 S25 C27 95.3(8) . . ?
C28 S26 C26 93.6(8) . . ?
C28 S27 C29 102.5(8) . . ?
C27 S28 C30 99.9(9) . . ?
C32 C31 S31 111.0(11) . . ?
C32 C31 H31A 109.4 . . ?
S31 C31 H31A 109.4 . . ?
C32 C31 H31B 109.4 . . ?
S31 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C31 C32 S32 115.7(13) . . ?
C31 C32 H32A 108.4 . . ?
S32 C32 H32A 108.4 . . ?
C31 C32 H32B 108.4 . . ?
S32 C32 H32B 108.4 . . ?
H32A C32 H32B 107.4 . . ?
C34 C33 S33 121.6(13) . . ?
C34 C33 S32 121.5(13) . . ?
S33 C33 S32 116.7(10) . . ?
C33 C34 S31 135.2(14) . . ?
C33 C34 S34 114.8(13) . . ?
S31 C34 S34 110.0(9) . . ?
C36 C35 S34 126.5(14) . . ?
C36 C35 S33 121.4(15) . . ?
S34 C35 S33 112.1(9) . . ?
C35 C36 S36 126.9(15) . . ?
C35 C36 S35 118.7(15) . . ?
S36 C36 S35 114.3(10) . . ?
C38 C37 S38 129.9(13) . . ?
C38 C37 S35 117.6(14) . . ?
S38 C37 S35 112.5(9) . . ?
C37 C38 S37 129.6(15) . . ?
C37 C38 S36 116.4(13) . . ?
S37 C38 S36 114.0(11) . . ?
C40 C39 S37 115.3(14) . . ?
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 113.0(12) . . ?
C39 C40 H40A 109.0 . . ?
S38 C40 H40A 109.0 . . ?
C39 C40 H40B 109.0 . . ?
S38 C40 H40B 109.0 . . ?
H40A C40 H40B 107.8 . . ?
C34 S31 C31 102.5(8) . . ?
C33 S32 C32 98.3(8) . . ?
C33 S33 C35 95.1(8) . . ?
C35 S34 C34 96.4(8) . . ?
C36 S35 C37 94.3(8) . . ?
C36 S36 C38 96.7(9) . . ?
C38 S37 C39 101.3(9) . . ?
C37 S38 C40 96.1(8) . . ?
C42 C41 S41 117.1(12) . . ?
C42 C41 H41A 108.0 . . ?
S41 C41 H41A 108.0 . . ?
C42 C41 H41B 108.0 . . ?
S41 C41 H41B 108.0 . . ?
H41A C41 H41B 107.3 . . ?
C41 C42 S42 112.0(12) . . ?
C41 C42 H42A 109.2 . . ?
S42 C42 H42A 109.2 . . ?
C41 C42 H42B 109.2 . . ?
S42 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
C44 C43 S42 124.5(13) . . ?
C44 C43 S43 115.8(13) . . ?
S42 C43 S43 119.6(10) . . ?
C43 C44 S41 130.0(14) . . ?
C43 C44 S44 114.7(12) . . ?
S41 C44 S44 115.1(10) . . ?
C46 C45 S43 121.5(14) . . ?
C46 C45 S44 123.3(14) . . ?
S43 C45 S44 113.9(10) . . ?
C45 C46 S46 123.5(14) . . ?
C45 C46 S45 121.2(14) . . ?
S46 C46 S45 115.2(10) . . ?
C48 C47 S48 129.6(13) . . ?
C48 C47 S45 116.9(13) . . ?
S48 C47 S45 113.6(9) . . ?
C47 C48 S46 117.5(13) . . ?
C47 C48 S47 127.5(13) . . ?
S46 C48 S47 114.9(9) . . ?
C50 C49 S47 115.0(12) . . ?
C50 C49 H49A 108.5 . . ?
S47 C49 H49A 108.5 . . ?
C50 C49 H49B 108.5 . . ?
S47 C49 H49B 108.5 . . ?
H49A C49 H49B 107.5 . . ?
C49 C50 S48 115.4(14) . . ?
C49 C50 H50A 108.4 . . ?
S48 C50 H50A 108.4 . . ?
C49 C50 H50B 108.4 . . ?
S48 C50 H50B 108.4 . . ?
H50A C50 H50B 107.5 . . ?
C44 S41 C41 103.7(8) . . ?
C43 S42 C42 98.7(8) . . ?
C45 S43 C43 97.2(8) . . ?
C45 S44 C44 96.1(8) . . ?
C46 S45 C47 93.5(8) . . ?
C46 S46 C48 95.8(8) . . ?
C49 S47 C48 102.3(8) . . ?
C47 S48 C50 101.0(8) . . ?
C52 C51 S51 116.4(12) . . ?
C52 C51 H51A 108.2 . . ?
S51 C51 H51A 108.2 . . ?
C52 C51 H51B 108.2 . . ?
S51 C51 H51B 108.2 . . ?
H51A C51 H51B 107.3 . . ?
C51 C52 S52 114.3(14) . . ?
C51 C52 H52A 108.7 . . ?
S52 C52 H52A 108.7 . . ?
C51 C52 H52B 108.7 . . ?
S52 C52 H52B 108.7 . . ?
H52A C52 H52B 107.6 . . ?
C54 C53 S52 128.3(13) . . ?
C54 C53 S53 117.0(13) . . ?
S52 C53 S53 114.6(10) . . ?
C53 C54 S51 129.2(13) . . ?
C53 C54 S54 114.5(12) . . ?
S51 C54 S54 116.2(9) . . ?
C56 C55 S53 122.7(13) . . ?
C56 C55 S54 119.9(13) . . ?
S53 C55 S54 117.3(10) . . ?
C55 C56 S55 122.5(13) . . ?
C55 C56 S56 120.0(13) . . ?
S55 C56 S56 117.0(10) . . ?
C58 C57 S55 118.6(14) . . ?
C58 C57 S58 125.2(15) . . ?
S55 C57 S58 115.9(10) . . ?
C57 C58 S56 116.8(14) . . ?
C57 C58 S57 130.3(14) . . ?
S56 C58 S57 112.8(10) . . ?
C60 C59 S57 113.7(13) . . ?
C60 C59 H59A 108.8 . . ?
S57 C59 H59A 108.8 . . ?
C60 C59 H59B 108.8 . . ?
S57 C59 H59B 108.8 . . ?
H59A C59 H59B 107.7 . . ?
C59 C60 S58 111.3(16) . . ?
C59 C60 H60A 109.4 . . ?
S58 C60 H60A 109.4 . . ?
C59 C60 H60B 109.4 . . ?
S58 C60 H60B 109.4 . . ?
H60A C60 H60B 108.0 . . ?
C54 S51 C51 101.5(8) . . ?
C53 S52 C52 100.8(9) . . ?
C55 S53 C53 95.5(8) . . ?
C55 S54 C54 95.5(8) . . ?
C56 S55 C57 94.2(8) . . ?
C56 S56 C58 93.3(8) . . ?
C58 S57 C59 101.3(9) . . ?
C60 S58 C57 100.4(9) . . ?
C62 C61 S61 113.0(13) . . ?
C62 C61 H61A 109.0 . . ?
S61 C61 H61A 109.0 . . ?
C62 C61 H61B 109.0 . . ?
S61 C61 H61B 109.0 . . ?
H61A C61 H61B 107.8 . . ?
C61 C62 S62 114.2(13) . . ?
C61 C62 H62A 108.7 . . ?
S62 C62 H62A 108.7 . . ?
C61 C62 H62B 108.7 . . ?
S62 C62 H62B 108.7 . . ?
H62A C62 H62B 107.6 . . ?
C64 C63 S62 128.2(14) . . ?
C64 C63 S63 116.5(13) . . ?
S62 C63 S63 115.0(9) . . ?
C63 C64 S61 128.2(14) . . ?
C63 C64 S64 115.9(13) . . ?
S61 C64 S64 115.5(9) . . ?
C66 C65 S63 123.6(14) . . ?
C66 C65 S64 121.9(14) . . ?
S63 C65 S64 114.5(10) . . ?
C65 C66 S65 123.8(15) . . ?
C65 C66 S66 122.4(14) . . ?
S65 C66 S66 113.6(10) . . ?
C68 C67 S65 119.4(14) . . ?
C68 C67 S68 128.0(14) . . ?
S65 C67 S68 112.5(9) . . ?
C67 C68 S67 129.6(14) . . ?
C67 C68 S66 115.9(14) . . ?
S67 C68 S66 114.2(10) . . ?
C70 C69 S67 112.5(14) . . ?
C70 C69 H69A 109.1 . . ?
S67 C69 H69A 109.1 . . ?
C70 C69 H69B 109.1 . . ?
S67 C69 H69B 109.1 . . ?
H69A C69 H69B 107.8 . . ?
C69 C70 S68 110.3(12) . . ?
C69 C70 H70A 109.6 . . ?
S68 C70 H70A 109.6 . . ?
C69 C70 H70B 109.6 . . ?
S68 C70 H70B 109.6 . . ?
H70A C70 H70B 108.1 . . ?
C64 S61 C61 97.4(8) . . ?
C63 S62 C62 104.3(8) . . ?
C65 S63 C63 96.4(8) . . ?
C65 S64 C64 96.2(8) . . ?
C66 S65 C67 94.9(9) . . ?
C68 S66 C66 95.9(9) . . ?
C68 S67 C69 101.3(9) . . ?
C67 S68 C70 99.0(8) . . ?
C72 C71 S71 114.6(13) . . ?
C72 C71 H71A 108.6 . . ?
S71 C71 H71A 108.6 . . ?
C72 C71 H71B 108.6 . . ?
S71 C71 H71B 108.6 . . ?
H71A C71 H71B 107.6 . . ?
C71 C72 S72 110.3(12) . . ?
C71 C72 H72A 109.6 . . ?
S72 C72 H72A 109.6 . . ?
C71 C72 H72B 109.6 . . ?
S72 C72 H72B 109.6 . . ?
H72A C72 H72B 108.1 . . ?
C74 C73 S72 129.3(15) . . ?
C74 C73 S73 117.7(14) . . ?
S72 C73 S73 113.0(11) . . ?
C73 C74 S71 128.8(14) . . ?
C73 C74 S74 115.3(14) . . ?
S71 C74 S74 115.5(10) . . ?
C76 C75 S74 125.5(14) . . ?
C76 C75 S73 119.1(13) . . ?
S74 C75 S73 115.3(10) . . ?
C75 C76 S75 120.9(14) . . ?
C75 C76 S76 123.2(13) . . ?
S75 C76 S76 115.6(10) . . ?
C78 C77 S75 118.2(13) . . ?
C78 C77 S78 130.2(14) . . ?
S75 C77 S78 111.6(9) . . ?
C77 C78 S76 118.9(13) . . ?
C77 C78 S77 124.7(13) . . ?
S76 C78 S77 115.9(9) . . ?
C80 C79 S77 114.5(14) . . ?
C80 C79 H79A 108.6 . . ?
S77 C79 H79A 108.6 . . ?
C80 C79 H79B 108.7 . . ?
S77 C79 H79B 108.6 . . ?
H79A C79 H79B 107.6 . . ?
C79 C80 S78 113.5(13) . . ?
C79 C80 H80A 108.9 . . ?
S78 C80 H80A 108.9 . . ?
C79 C80 H80B 108.9 . . ?
S78 C80 H80B 108.9 . . ?
H80A C80 H80B 107.7 . . ?
C74 S71 C71 99.7(8) . . ?
C73 S72 C72 98.8(8) . . ?
C73 S73 C75 93.9(9) . . ?
C75 S74 C74 96.5(9) . . ?
C76 S75 C77 93.5(8) . . ?
C78 S76 C76 93.4(8) . . ?
C79 S77 C78 98.1(9) . . ?
C77 S78 C80 104.0(8) . . ?
O104 C101 O101 120.4(17) . . ?
O104 C101 C102 121.5(16) . . ?
O101 C101 C102 117.3(14) . . ?
O103 C102 O102 131.1(18) . . ?
O103 C102 C101 118.5(15) . . ?
O102 C102 C101 109.8(15) . . ?
C101 O101 Fe1 113.0(10) . . ?
C102 O102 Fe1 118.8(12) . . ?
O114 C111 O111 122.5(17) . . ?
O114 C111 C112 123.1(16) . . ?
O111 C111 C112 114.4(16) . . ?
O113 C112 O112 128.6(18) . . ?
O113 C112 C111 117.2(17) . . ?
O112 C112 C111 114.2(15) . . ?
C111 O111 Fe1 114.8(11) . . ?
C112 O112 Fe1 116.0(11) . . ?
O124 C121 O121 121.2(16) . . ?
O124 C121 C122 124.3(15) . . ?
O121 C121 C122 114.5(14) . . ?
O123 C122 O122 125.4(16) . . ?
O123 C122 C121 118.7(15) . . ?
O122 C122 C121 115.8(14) . . ?
C121 O121 Fe1 112.6(11) . . ?
C122 O122 Fe1 108.7(9) . . ?
O204 C201 O201 130.5(18) . . ?
O204 C201 C202 117.9(17) . . ?
O201 C201 C202 110.5(14) . . ?
O202 C202 O203 121.4(16) . . ?
O202 C202 C201 115.7(15) . . ?
O203 C202 C201 122.2(14) . . ?
C201 O201 Fe2 119.4(11) . . ?
C202 O202 Fe2 115.0(12) . . ?
O214 C211 O211 129.9(16) . . ?
O214 C211 C212 117.9(16) . . ?
O211 C211 C212 112.2(14) . . ?
O213 C212 O212 128.2(16) . . ?
O213 C212 C211 121.0(15) . . ?
O212 C212 C211 110.7(14) . . ?
C211 O211 Fe2 116.3(11) . . ?
C212 O212 Fe2 116.7(10) . . ?
O224 C221 O221 128.7(17) . . ?
O224 C221 C222 118.7(16) . . ?
O221 C221 C222 112.6(16) . . ?
O223 C222 O222 126.2(16) . . ?
O223 C222 C221 120.7(17) . . ?
O222 C222 C221 113.1(15) . . ?
C221 O221 Fe2 116.7(11) . . ?
C222 O222 Fe2 117.5(11) . . ?
H101 N101 H102 108(4) . . ?
H101 N101 H103 109(4) . . ?
H102 N101 H103 109(4) . . ?
H101 N101 H104 111(4) . . ?
H102 N101 H104 110(4) . . ?
H103 N101 H104 111(4) . . ?
H201 N201 H202 111(4) . . ?
H201 N201 H203 108(4) . . ?
H202 N201 H203 109(4) . . ?
H201 N201 H204 111(4) . . ?
H202 N201 H204 109(4) . . ?
H203 N201 H204 109(4) . . ?
O301 C301 C308 112.1(12) . . ?
O301 C301 C302 108.1(11) . . ?
C308 C301 C302 107.6(12) . . ?
O301 C301 H301 109.7 . . ?
C308 C301 H301 109.7 . . ?
C302 C301 H301 109.7 . . ?
C307 C302 C303 118.9(15) . . ?
C307 C302 C301 124.7(14) . . ?
C303 C302 C301 116.4(13) . . ?
C304 C303 C302 119.5(15) . . ?
C304 C303 H303 120.2 . . ?
C302 C303 H303 120.2 . . ?
C305 C304 C303 121.2(14) . . ?
C305 C304 H304 119.4 . . ?
C303 C304 H304 119.4 . . ?
C304 C305 C306 119.1(14) . . ?
C304 C305 H305 120.5 . . ?
C306 C305 H305 120.5 . . ?
C307 C306 C305 120.0(14) . . ?
C307 C306 H306 120.0 . . ?
C305 C306 H306 120.0 . . ?
C302 C307 C306 121.2(15) . . ?
C302 C307 H307 119.4 . . ?
C306 C307 H307 119.4 . . ?
C301 C308 H30C 109.5 . . ?
C301 C308 H30D 109.5 . . ?
H30C C308 H30D 109.5 . . ?
C301 C308 H30E 109.5 . . ?
H30C C308 H30E 109.5 . . ?
H30D C308 H30E 109.5 . . ?
C301 O301 H30F 109.5 . . ?
O401 C401 C408 116.0(12) . . ?
O401 C401 C402 105.7(11) . . ?
C408 C401 C402 112.2(12) . . ?
O401 C401 H401 107.5 . . ?
C408 C401 H401 107.5 . . ?
C402 C401 H401 107.5 . . ?
C407 C402 C403 114.8(16) . . ?
C407 C402 C401 122.7(14) . . ?
C403 C402 C401 122.5(14) . . ?
C404 C403 C402 123.8(15) . . ?
C404 C403 H403 118.1 . . ?
C402 C403 H403 118.1 . . ?
C405 C404 C403 118.1(15) . . ?
C405 C404 H404 120.9 . . ?
C403 C404 H404 121.0 . . ?
C404 C405 C406 121.0(15) . . ?
C404 C405 H405 119.5 . . ?
C406 C405 H405 119.5 . . ?
C407 C406 C405 118.9(15) . . ?
C407 C406 H406 120.5 . . ?
C405 C406 H406 120.5 . . ?
C406 C407 C402 123.4(16) . . ?
C406 C407 H407 118.3 . . ?
C402 C407 H407 118.3 . . ?
C401 C408 H40C 109.5 . . ?
C401 C408 H40D 109.5 . . ?
H40C C408 H40D 109.5 . . ?
C401 C408 H40E 109.5 . . ?
H40C C408 H40E 109.5 . . ?
H40D C408 H40E 109.5 . . ?
C401 O401 H40F 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N101 H101 O123 0.92(4) 2.20(9) 2.89(2) 131(9) 1_645
N101 H102 O103 0.92(4) 1.85(5) 2.75(2) 162(10) 1_545
N101 H103 O124 0.92(4) 2.00(7) 2.817(19) 148(10) 1_645
N101 H103 O104 0.92(4) 2.47(11) 2.96(2) 114(8) 1_545
N101 H104 O113 0.91(4) 2.10(7) 2.93(2) 151(9) .
N101 H104 O114 0.91(4) 2.45(8) 3.146(19) 133(9) .
N201 H201 O224 0.91(4) 2.05(5) 2.941(19) 163(10) .
N201 H202 O214 0.91(4) 1.92(7) 2.74(2) 148(9) 1_465
N201 H202 O213 0.91(4) 2.31(9) 2.94(2) 126(8) 1_465
N201 H203 O223 0.93(4) 2.35(10) 2.864(19) 114(8) .
N201 H204 O203 0.92(4) 1.94(5) 2.839(17) 164(10) 1_565
N201 H204 O204 0.92(4) 2.62(11) 3.04(2) 109(8) 1_565
O301 H30F O104 0.84 2.19 2.993(17) 160.1 1_455
O401 H40F O204 0.84 2.18 3.020(17) 175.9 1_655
O401 H40F O201 0.84 2.61 3.206(16) 129.0 1_655

_diffrn_measured_fraction_theta_max 0.906
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.916
_refine_diff_density_max         0.745
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.153