#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:21:16 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180389 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/58/7205800.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7205800
loop_
_publ_author_name
'Zorina, Leokadiya V.'
'Khasanov, Salavat S.'
'Simonov, Sergey V.'
'Shibaeva, Rimma P.'
'Zverev, Vladimir N.'
'Canadell, Enric'
'Prokhorova, Tatiana G.'
'Yagubskii, Eduard B.'
_publ_section_title
;
 Coexistence of two donor packing motifs in the stable molecular metal
 α-‘pseudo-κ’-(BEDT-TTF)4(H3O)[Fe(C2O4)3]·C6H4Br2
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              2430
_journal_paper_doi               10.1039/c0ce00804d
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         '4(C10 H8 S8), C6 Fe O12, C6 H4 Br2, H3 O'
_chemical_formula_sum            'C52 H39 Br2 Fe O13 S32'
_chemical_formula_weight         2113.42
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.258(3)
_cell_angle_beta                 88.801(3)
_cell_angle_gamma                89.558(4)
_cell_formula_units_Z            4
_cell_length_a                   10.2479(4)
_cell_length_b                   19.6937(9)
_cell_length_c                   36.3999(15)
_cell_measurement_reflns_used    18348
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      30.3520
_cell_measurement_theta_min      2.7957
_cell_volume                     7341.0(5)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_computing_molecular_graphics    'WinGX (L.J. Farrugia, 1999)'
_computing_publication_material  'WinGX (L.J. Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-92 (A. Altomare et al, 1993)'
_diffrn_ambient_temperature      120(1)
_diffrn_detector_area_resol_mean 10.4752
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhanced (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_av_sigmaI/netI    0.1149
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            71867
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.80
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.264
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.912
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thick plate'
_exptl_crystal_F_000             4252
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.618
_refine_diff_density_min         -1.589
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1823
_refine_ls_number_reflns         34493
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1195
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0455P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1202
_reflns_number_gt                19188
_reflns_number_total             34493
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c0ce00804d.txt
_cod_data_source_block           a-'pseudo-k'-(BEDT-TTF)4H3O[Fe(C2O4)3]C6H4Br2
_cod_database_code               7205800
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S11 S 0.77569(12) 0.95131(6) 0.04647(3) 0.0177(3) Uani 1 1 d . . .
S12 S 0.98424(12) 0.85901(6) 0.02480(3) 0.0183(3) Uani 1 1 d . . .
S13 S 0.77335(12) 1.02104(6) -0.03241(3) 0.0206(3) Uani 1 1 d . . .
S14 S 0.98231(12) 0.93164(5) -0.05755(3) 0.0170(3) Uani 1 1 d . . .
S15 S 0.73545(13) 0.89258(6) 0.12068(3) 0.0224(3) Uani 1 1 d . . .
S16 S 0.99983(13) 0.78632(6) 0.09622(3) 0.0227(3) Uani 1 1 d . . .
S17 S 0.73396(13) 1.09223(6) -0.10237(4) 0.0274(3) Uani 1 1 d . . .
S18 S 0.98379(12) 0.98784(6) -0.13499(3) 0.0205(3) Uani 1 1 d . . .
C11 C 0.8824(5) 0.9245(2) 0.01281(12) 0.0179(10) Uani 1 1 d . . .
C12 C 0.8808(5) 0.9562(2) -0.02220(12) 0.0169(10) Uani 1 1 d . . .
C13 C 0.8251(4) 0.8924(2) 0.07962(12) 0.0165(10) Uani 1 1 d . . .
C14 C 0.9232(5) 0.8499(2) 0.06993(12) 0.0173(10) Uani 1 1 d . . .
C15 C 0.8221(5) 1.0310(2) -0.07860(12) 0.0180(10) Uani 1 1 d . . .
C16 C 0.9205(4) 0.9896(2) -0.09024(11) 0.0152(10) Uani 1 1 d . . .
C17 C 0.8307(5) 0.8375(2) 0.14983(13) 0.0242(11) Uani 1 1 d . . .
H17A H 0.9063 0.8622 0.1576 0.029 Uiso 1 1 calc R . .
H17B H 0.7790 0.8255 0.1717 0.029 Uiso 1 1 calc R . .
C18 C 0.8768(5) 0.7729(2) 0.13204(13) 0.0223(11) Uani 1 1 d . . .
H18A H 0.8024 0.7508 0.1217 0.027 Uiso 1 1 calc R . .
H18B H 0.9119 0.7424 0.1509 0.027 Uiso 1 1 calc R . .
C19 C 0.7975(5) 1.0869(3) -0.14889(13) 0.0325(13) Uani 1 1 d . . .
H19A H 0.7311 1.1029 -0.1657 0.039 Uiso 1 1 calc R . .
H19B H 0.8718 1.1170 -0.1519 0.039 Uiso 1 1 calc R . .
C20 C 0.8391(5) 1.0165(2) -0.15901(13) 0.0289(12) Uani 1 1 d . . .
H20A H 0.8565 1.0158 -0.1853 0.035 Uiso 1 1 calc R . .
H20B H 0.7683 0.9853 -0.1532 0.035 Uiso 1 1 calc R . .
S21 S 0.51080(12) 0.80998(6) 0.06237(3) 0.0191(3) Uani 1 1 d . . .
S22 S 0.28232(12) 0.72930(6) 0.04188(3) 0.0207(3) Uani 1 1 d . . .
S23 S 0.50913(12) 0.88624(6) -0.01891(3) 0.0209(3) Uani 1 1 d . . .
S24 S 0.27810(12) 0.80380(6) -0.03682(3) 0.0193(3) Uani 1 1 d . . .
S25 S 0.49909(12) 0.76999(6) 0.14090(3) 0.0205(3) Uani 1 1 d . . .
S26 S 0.23391(12) 0.66767(6) 0.11552(3) 0.0214(3) Uani 1 1 d . . .
S27 S 0.48575(12) 0.97571(6) -0.08673(3) 0.0219(3) Uani 1 1 d . . .
S28 S 0.22306(12) 0.88279(6) -0.10542(3) 0.0215(3) Uani 1 1 d . . .
C21 C 0.3946(5) 0.7939(2) 0.02947(12) 0.0173(10) Uani 1 1 d . . .
C22 C 0.3930(5) 0.8251(2) -0.00399(12) 0.0188(10) Uani 1 1 d . . .
C23 C 0.4298(5) 0.7629(2) 0.09772(12) 0.0177(10) Uani 1 1 d . . .
C24 C 0.3269(5) 0.7249(2) 0.08805(12) 0.0162(10) Uani 1 1 d . . .
C25 C 0.4215(5) 0.9108(2) -0.05821(12) 0.0195(10) Uani 1 1 d . . .
C26 C 0.3185(4) 0.8732(2) -0.06684(12) 0.0148(10) Uani 1 1 d . . .
C27 C 0.4238(5) 0.6985(2) 0.16548(13) 0.0250(12) Uani 1 1 d . . .
H27A H 0.4646 0.6569 0.1572 0.030 Uiso 1 1 calc R . .
H27B H 0.4405 0.7019 0.1915 0.030 Uiso 1 1 calc R . .
C28 C 0.2775(5) 0.6941(3) 0.16029(12) 0.0267(12) Uani 1 1 d . . .
H28A H 0.2385 0.7382 0.1646 0.032 Uiso 1 1 calc R . .
H28B H 0.2413 0.6622 0.1786 0.032 Uiso 1 1 calc R . .
C29 C 0.4705(5) 0.9323(2) -0.12960(13) 0.0253(12) Uani 1 1 d . . .
H29A H 0.5161 0.9582 -0.1489 0.030 Uiso 1 1 calc R . .
H29B H 0.5131 0.8883 -0.1273 0.030 Uiso 1 1 calc R . .
C30 C 0.3311(5) 0.9222(2) -0.14089(13) 0.0237(11) Uani 1 1 d . . .
H30A H 0.3316 0.8941 -0.1623 0.028 Uiso 1 1 calc R . .
H30B H 0.2945 0.9661 -0.1481 0.028 Uiso 1 1 calc R . .
S31 S 0.47240(12) 0.56906(5) 0.05766(3) 0.0164(2) Uani 1 1 d . . .
S32 S 0.26868(12) 0.47975(6) 0.03191(3) 0.0203(3) Uani 1 1 d . . .
S33 S 0.48943(12) 0.64194(6) -0.02432(3) 0.0181(3) Uani 1 1 d . . .
S34 S 0.28596(12) 0.55017(6) -0.04694(3) 0.0179(3) Uani 1 1 d . . .
S35 S 0.46012(12) 0.51241(6) 0.13491(3) 0.0209(3) Uani 1 1 d . . .
S36 S 0.21937(13) 0.40718(6) 0.10146(4) 0.0271(3) Uani 1 1 d . . .
S37 S 0.51870(12) 0.71578(6) -0.09522(3) 0.0222(3) Uani 1 1 d . . .
S38 S 0.26054(13) 0.60932(6) -0.12123(3) 0.0230(3) Uani 1 1 d . . .
C31 C 0.3787(4) 0.5446(2) 0.02204(12) 0.0170(10) Uani 1 1 d . . .
C32 C 0.3858(4) 0.5758(2) -0.01252(12) 0.0171(10) Uani 1 1 d . . .
C33 C 0.4045(4) 0.5108(2) 0.08978(12) 0.0157(10) Uani 1 1 d . . .
C34 C 0.3100(4) 0.4698(2) 0.07787(12) 0.0161(10) Uani 1 1 d . . .
C35 C 0.4390(5) 0.6510(2) -0.06966(12) 0.0184(10) Uani 1 1 d . . .
C36 C 0.3414(5) 0.6099(2) -0.07993(12) 0.0170(10) Uani 1 1 d . . .
C37 C 0.3110(5) 0.4844(3) 0.15847(13) 0.0315(13) Uani 1 1 d . . .
H37A H 0.3237 0.4848 0.1848 0.038 Uiso 1 1 calc R . .
H37B H 0.2413 0.5163 0.1526 0.038 Uiso 1 1 calc R . .
C38 C 0.2699(6) 0.4137(3) 0.14809(14) 0.0384(15) Uani 1 1 d . . .
H38A H 0.1986 0.3992 0.1643 0.046 Uiso 1 1 calc R . .
H38B H 0.3425 0.3826 0.1522 0.046 Uiso 1 1 calc R . .
C39 C 0.4010(5) 0.7303(2) -0.13091(12) 0.0220(11) Uani 1 1 d . . .
H39A H 0.3239 0.7515 -0.1203 0.026 Uiso 1 1 calc R . .
H39B H 0.4376 0.7619 -0.1492 0.026 Uiso 1 1 calc R . .
C40 C 0.3604(5) 0.6661(2) -0.14985(12) 0.0268(12) Uani 1 1 d . . .
H40A H 0.4383 0.6419 -0.1577 0.032 Uiso 1 1 calc R . .
H40B H 0.3123 0.6791 -0.1717 0.032 Uiso 1 1 calc R . .
S41 S -0.02251(12) 0.31090(6) 0.06193(3) 0.0194(3) Uani 1 1 d . . .
S42 S 0.20745(12) 0.22913(6) 0.04113(3) 0.0205(3) Uani 1 1 d . . .
S43 S -0.00623(12) 0.38728(6) -0.01958(3) 0.0205(3) Uani 1 1 d . . .
S44 S 0.22612(12) 0.30362(6) -0.03700(3) 0.0190(3) Uani 1 1 d . . .
S45 S -0.02336(12) 0.26956(6) 0.14044(3) 0.0207(3) Uani 1 1 d . . .
S46 S 0.24345(12) 0.16610(6) 0.11443(3) 0.0208(3) Uani 1 1 d . . .
S47 S 0.02928(13) 0.47603(6) -0.08769(3) 0.0239(3) Uani 1 1 d . . .
S48 S 0.29390(12) 0.38090(6) -0.10584(3) 0.0228(3) Uani 1 1 d . . .
C41 C 0.0975(5) 0.2942(2) 0.02898(12) 0.0188(10) Uani 1 1 d . . .
C42 C 0.1058(5) 0.3259(2) -0.00446(12) 0.0174(10) Uani 1 1 d . . .
C43 C 0.0524(4) 0.2620(2) 0.09707(12) 0.0161(10) Uani 1 1 d . . .
C44 C 0.1548(5) 0.2245(2) 0.08737(12) 0.0172(10) Uani 1 1 d . . .
C45 C 0.0873(4) 0.4115(2) -0.05893(12) 0.0166(10) Uani 1 1 d . . .
C46 C 0.1913(5) 0.3724(2) -0.06715(12) 0.0164(10) Uani 1 1 d . . .
C47 C 0.0470(5) 0.1980(2) 0.16467(13) 0.0252(12) Uani 1 1 d . . .
H47A H 0.0265 0.2016 0.1907 0.030 Uiso 1 1 calc R . .
H47B H 0.0070 0.1569 0.1564 0.030 Uiso 1 1 calc R . .
C48 C 0.1947(5) 0.1917(2) 0.15955(12) 0.0262(12) Uani 1 1 d . . .
H48A H 0.2275 0.1588 0.1775 0.031 Uiso 1 1 calc R . .
H48B H 0.2340 0.2352 0.1642 0.031 Uiso 1 1 calc R . .
C49 C 0.0550(5) 0.4321(3) -0.13077(13) 0.0305(13) Uani 1 1 d . . .
H49A H 0.0125 0.3883 -0.1287 0.037 Uiso 1 1 calc R . .
H49B H 0.0134 0.4582 -0.1503 0.037 Uiso 1 1 calc R . .
C50 C 0.1939(5) 0.4214(2) -0.14114(13) 0.0264(12) Uani 1 1 d . . .
H50A H 0.2317 0.4651 -0.1479 0.032 Uiso 1 1 calc R . .
H50B H 0.1980 0.3937 -0.1628 0.032 Uiso 1 1 calc R . .
S51 S 0.14349(12) 1.02065(6) 0.55424(3) 0.0200(3) Uani 1 1 d . . .
S52 S 0.33277(12) 0.91527(6) 0.53323(3) 0.0210(3) Uani 1 1 d . . .
S53 S 0.15632(12) 1.08447(6) 0.47179(3) 0.0201(3) Uani 1 1 d . . .
S54 S 0.34293(12) 0.97841(6) 0.45042(3) 0.0193(3) Uani 1 1 d . . .
S55 S 0.13146(13) 0.97657(6) 0.63316(3) 0.0222(3) Uani 1 1 d . . .
S56 S 0.34548(13) 0.84847(6) 0.60559(3) 0.0225(3) Uani 1 1 d . . .
S57 S 0.14103(12) 1.15078(6) 0.39916(3) 0.0208(3) Uani 1 1 d . . .
S58 S 0.36149(13) 1.02311(6) 0.37240(3) 0.0211(3) Uani 1 1 d . . .
C51 C 0.2399(4) 0.9855(2) 0.51986(12) 0.0179(10) Uani 1 1 d . . .
C52 C 0.2442(5) 1.0129(2) 0.48504(12) 0.0182(10) Uani 1 1 d . . .
C53 C 0.1913(5) 0.9621(2) 0.58883(11) 0.0170(10) Uani 1 1 d . . .
C54 C 0.2768(5) 0.9137(2) 0.57921(12) 0.0180(10) Uani 1 1 d . . .
C55 C 0.2074(5) 1.0844(2) 0.42593(12) 0.0180(10) Uani 1 1 d . . .
C56 C 0.2935(5) 1.0365(2) 0.41600(12) 0.0173(10) Uani 1 1 d . . .
C57 C 0.2649(5) 0.9401(2) 0.65882(13) 0.0266(12) Uani 1 1 d . . .
H57A H 0.3444 0.9643 0.6521 0.032 Uiso 1 1 calc R . .
H57B H 0.2479 0.9459 0.6849 0.032 Uiso 1 1 calc R . .
C58 C 0.2846(5) 0.8660(2) 0.65186(12) 0.0273(12) Uani 1 1 d . . .
H58A H 0.2021 0.8428 0.6560 0.033 Uiso 1 1 calc R . .
H58B H 0.3458 0.8472 0.6695 0.033 Uiso 1 1 calc R . .
C59 C 0.1905(5) 1.1274(2) 0.35339(11) 0.0202(11) Uani 1 1 d . . .
H59A H 0.1350 1.0910 0.3457 0.024 Uiso 1 1 calc R . .
H59B H 0.1773 1.1661 0.3367 0.024 Uiso 1 1 calc R . .
C60 C 0.3298(5) 1.1048(2) 0.35028(12) 0.0191(10) Uani 1 1 d . . .
H60A H 0.3845 1.1385 0.3611 0.023 Uiso 1 1 calc R . .
H60B H 0.3543 1.1025 0.3245 0.023 Uiso 1 1 calc R . .
S61 S 0.09688(12) 0.76435(6) 0.55051(3) 0.0199(3) Uani 1 1 d . . .
S62 S -0.10239(12) 0.66445(6) 0.53223(3) 0.0217(3) Uani 1 1 d . . .
S63 S 0.08070(12) 0.83205(6) 0.46901(3) 0.0200(3) Uani 1 1 d . . .
S64 S -0.12361(13) 0.73441(6) 0.45160(3) 0.0227(3) Uani 1 1 d . . .
S65 S 0.11630(13) 0.71890(6) 0.62794(3) 0.0265(3) Uani 1 1 d . . .
S66 S -0.11374(13) 0.59571(6) 0.60463(3) 0.0216(3) Uani 1 1 d . . .
S67 S 0.10365(12) 0.89403(6) 0.39497(3) 0.0204(3) Uani 1 1 d . . .
S68 S -0.12924(14) 0.77034(6) 0.37303(3) 0.0274(3) Uani 1 1 d . . .
C61 C -0.0087(5) 0.7344(2) 0.51823(12) 0.0199(11) Uani 1 1 d . . .
C62 C -0.0178(5) 0.7634(2) 0.48344(13) 0.0220(11) Uani 1 1 d . . .
C63 C 0.0458(4) 0.7074(2) 0.58557(12) 0.0165(10) Uani 1 1 d . . .
C64 C -0.0439(4) 0.6604(2) 0.57700(12) 0.0179(10) Uani 1 1 d . . .
C65 C 0.0274(5) 0.8331(2) 0.42400(12) 0.0168(10) Uani 1 1 d . . .
C66 C -0.0644(5) 0.7874(2) 0.41574(13) 0.0211(11) Uani 1 1 d . . .
C67 C 0.0778(5) 0.6389(2) 0.65097(12) 0.0213(11) Uani 1 1 d . . .
H67A H 0.1291 0.6033 0.6397 0.026 Uiso 1 1 calc R . .
H67B H 0.1031 0.6409 0.6764 0.026 Uiso 1 1 calc R . .
C68 C -0.0651(5) 0.6206(3) 0.64977(13) 0.0256(12) Uani 1 1 d . . .
H68A H -0.1174 0.6593 0.6571 0.031 Uiso 1 1 calc R . .
H68B H -0.0825 0.5835 0.6673 0.031 Uiso 1 1 calc R . .
C69 C 0.0672(5) 0.8599(3) 0.35082(13) 0.0304(13) Uani 1 1 d . . .
H69A H 0.0946 0.8923 0.3317 0.036 Uiso 1 1 calc R . .
H69B H 0.1180 0.8186 0.3477 0.036 Uiso 1 1 calc R . .
C70 C -0.0745(5) 0.8441(2) 0.34595(13) 0.0253(12) Uani 1 1 d . . .
H70A H -0.0891 0.8363 0.3202 0.030 Uiso 1 1 calc R . .
H70B H -0.1266 0.8832 0.3528 0.030 Uiso 1 1 calc R . .
S71 S 0.59948(12) 0.77140(6) 0.55333(3) 0.0204(3) Uani 1 1 d . . .
S72 S 0.40536(12) 0.66801(6) 0.53546(3) 0.0217(3) Uani 1 1 d . . .
S73 S 0.57974(12) 0.83778(6) 0.47203(3) 0.0204(3) Uani 1 1 d . . .
S74 S 0.38807(12) 0.73423(6) 0.45349(3) 0.0208(3) Uani 1 1 d . . .
S75 S 0.63158(14) 0.72375(6) 0.62977(3) 0.0262(3) Uani 1 1 d . . .
S76 S 0.40452(13) 0.59869(6) 0.60824(3) 0.0233(3) Uani 1 1 d . . .
S77 S 0.60276(12) 0.90011(6) 0.39815(3) 0.0213(3) Uani 1 1 d . . .
S78 S 0.38194(13) 0.77234(6) 0.37469(3) 0.0244(3) Uani 1 1 d . . .
C71 C 0.4964(5) 0.7385(2) 0.52094(12) 0.0217(11) Uani 1 1 d . . .
C72 C 0.4896(5) 0.7664(2) 0.48641(13) 0.0233(11) Uani 1 1 d . . .
C73 C 0.5580(5) 0.7106(2) 0.58762(12) 0.0192(11) Uani 1 1 d . . .
C74 C 0.4688(5) 0.6634(2) 0.57960(12) 0.0189(10) Uani 1 1 d . . .
C75 C 0.5311(5) 0.8370(2) 0.42621(12) 0.0200(11) Uani 1 1 d . . .
C76 C 0.4435(5) 0.7889(2) 0.41779(12) 0.0196(11) Uani 1 1 d . . .
C77 C 0.5734(5) 0.6525(2) 0.65772(13) 0.0256(12) Uani 1 1 d . . .
H77A H 0.6273 0.6132 0.6524 0.031 Uiso 1 1 calc R . .
H77B H 0.5849 0.6626 0.6834 0.031 Uiso 1 1 calc R . .
C78 C 0.4336(5) 0.6344(3) 0.65249(13) 0.0279(12) Uani 1 1 d . . .
H78A H 0.3800 0.6748 0.6551 0.033 Uiso 1 1 calc R . .
H78B H 0.4070 0.6018 0.6717 0.033 Uiso 1 1 calc R . .
C79 C 0.5632(5) 0.8716(2) 0.35300(12) 0.0250(12) Uani 1 1 d . . .
H79A H 0.5808 0.9082 0.3351 0.030 Uiso 1 1 calc R . .
H79B H 0.6202 0.8338 0.3470 0.030 Uiso 1 1 calc R . .
C80 C 0.4245(5) 0.8499(2) 0.34952(13) 0.0244(12) Uani 1 1 d . . .
H80A H 0.4074 0.8439 0.3237 0.029 Uiso 1 1 calc R . .
H80B H 0.3678 0.8861 0.3580 0.029 Uiso 1 1 calc R . .
S81 S 0.65406(12) 0.51834(6) 0.55197(3) 0.0213(3) Uani 1 1 d . . .
S82 S 0.84707(13) 0.41959(6) 0.52550(3) 0.0237(3) Uani 1 1 d . . .
S83 S 0.64064(13) 0.58437(6) 0.46893(3) 0.0230(3) Uani 1 1 d . . .
S84 S 0.83804(12) 0.48514(6) 0.44488(3) 0.0223(3) Uani 1 1 d . . .
S85 S 0.66148(14) 0.46623(7) 0.62993(3) 0.0325(3) Uani 1 1 d . . .
S86 S 0.87983(15) 0.34765(7) 0.59552(4) 0.0330(3) Uani 1 1 d . . .
S87 S 0.61739(14) 0.65389(6) 0.39712(3) 0.0269(3) Uani 1 1 d . . .
S88 S 0.84389(14) 0.53726(7) 0.36707(3) 0.0297(3) Uani 1 1 d . . .
C81 C 0.7462(5) 0.4882(2) 0.51542(13) 0.0228(11) Uani 1 1 d . . .
C82 C 0.7416(5) 0.5160(2) 0.48072(12) 0.0201(11) Uani 1 1 d . . .
C83 C 0.7129(5) 0.4587(2) 0.58416(12) 0.0231(11) Uani 1 1 d . A .
C84 C 0.8008(5) 0.4135(2) 0.57182(12) 0.0204(11) Uani 1 1 d . A .
C85 C 0.6926(5) 0.5897(2) 0.42283(13) 0.0215(11) Uani 1 1 d . . .
C86 C 0.7830(5) 0.5449(2) 0.41187(12) 0.0220(11) Uani 1 1 d . . .
C87A C 0.8097(8) 0.4305(4) 0.6520(2) 0.0254(13) Uani 0.629(7) 1 d P A 1
H87A H 0.8835 0.4587 0.6448 0.030 Uiso 0.629(7) 1 calc PR A 1
H87B H 0.7983 0.4332 0.6785 0.030 Uiso 0.629(7) 1 calc PR A 1
C88A C 0.8422(14) 0.3576(5) 0.6430(4) 0.0254(13) Uani 0.629(7) 1 d P A 1
H88A H 0.7686 0.3290 0.6500 0.030 Uiso 0.629(7) 1 calc PR A 1
H88B H 0.9162 0.3424 0.6573 0.030 Uiso 0.629(7) 1 calc PR A 1
C87B C 0.7068(13) 0.3944(6) 0.6494(4) 0.0254(13) Uani 0.371(7) 1 d P A 2
H87C H 0.6883 0.3965 0.6756 0.030 Uiso 0.371(7) 1 calc PR A 2
H87D H 0.6541 0.3584 0.6400 0.030 Uiso 0.371(7) 1 calc PR A 2
C88B C 0.853(2) 0.3754(10) 0.6437(6) 0.0254(13) Uani 0.371(7) 1 d P A 2
H88C H 0.8769 0.3389 0.6609 0.030 Uiso 0.371(7) 1 calc PR A 2
H88D H 0.9072 0.4143 0.6482 0.030 Uiso 0.371(7) 1 calc PR A 2
C89 C 0.6619(5) 0.6364(2) 0.34973(12) 0.0282(12) Uani 1 1 d . . .
H89A H 0.5889 0.6489 0.3343 0.034 Uiso 1 1 calc R . .
H89B H 0.7345 0.6653 0.3422 0.034 Uiso 1 1 calc R . .
C90 C 0.6995(5) 0.5637(2) 0.34265(13) 0.0253(11) Uani 1 1 d . . .
H90A H 0.7150 0.5587 0.3165 0.030 Uiso 1 1 calc R . .
H90B H 0.6276 0.5343 0.3502 0.030 Uiso 1 1 calc R . .
Fe1 Fe 0.96847(7) 0.67527(3) 0.249206(17) 0.01632(15) Uani 1 1 d . . .
O1 O 0.8600(3) 0.73109(15) 0.28363(8) 0.0213(7) Uani 1 1 d . . .
O2 O 0.8074(3) 0.68824(14) 0.21851(8) 0.0179(7) Uani 1 1 d . . .
O3 O 0.9266(3) 0.59159(14) 0.27978(8) 0.0186(7) Uani 1 1 d . . .
O4 O 1.0362(3) 0.60467(15) 0.21494(8) 0.0215(8) Uani 1 1 d . . .
O5 O 1.1277(3) 0.68987(15) 0.27841(8) 0.0220(8) Uani 1 1 d . . .
O6 O 1.0477(3) 0.75361(14) 0.21993(8) 0.0194(7) Uani 1 1 d . . .
O7 O 0.6741(4) 0.78974(17) 0.28637(9) 0.0315(9) Uani 1 1 d . . .
O8 O 0.6414(3) 0.76095(15) 0.21308(8) 0.0232(8) Uani 1 1 d . . .
O9 O 0.9649(3) 0.48021(15) 0.28308(9) 0.0254(8) Uani 1 1 d . . .
O10 O 1.0449(3) 0.49194(15) 0.20887(8) 0.0240(8) Uani 1 1 d . . .
O11 O 1.2944(4) 0.76084(17) 0.28431(9) 0.0336(9) Uani 1 1 d . . .
O12 O 1.2205(3) 0.82339(16) 0.21915(9) 0.0297(9) Uani 1 1 d . . .
C01 C 0.7526(5) 0.7537(2) 0.27043(12) 0.0175(10) Uani 1 1 d . . .
C02 C 0.7280(5) 0.7339(2) 0.23063(12) 0.0177(10) Uani 1 1 d . . .
C03 C 0.9689(5) 0.5357(2) 0.26677(12) 0.0202(11) Uani 1 1 d . . .
C04 C 1.0216(5) 0.5432(2) 0.22673(13) 0.0200(11) Uani 1 1 d . . .
C05 C 1.1999(5) 0.7399(2) 0.26866(12) 0.0172(10) Uani 1 1 d . . .
C06 C 1.1547(5) 0.7771(2) 0.23239(13) 0.0208(11) Uani 1 1 d . . .
Fe2 Fe 0.49551(6) 0.17538(3) 0.246930(17) 0.01537(15) Uani 1 1 d . . .
O13 O 0.3326(3) 0.18971(15) 0.27700(8) 0.0204(7) Uani 1 1 d . . .
O14 O 0.4167(3) 0.25100(14) 0.21688(8) 0.0188(7) Uani 1 1 d . . .
O15 O 0.5377(3) 0.09321(14) 0.27786(8) 0.0173(7) Uani 1 1 d . . .
O16 O 0.4384(3) 0.10321(15) 0.21322(8) 0.0200(7) Uani 1 1 d . . .
O17 O 0.5899(3) 0.23446(15) 0.28166(8) 0.0187(7) Uani 1 1 d . . .
O18 O 0.6629(3) 0.18951(14) 0.21760(8) 0.0171(7) Uani 1 1 d . . .
O19 O 0.1711(3) 0.26467(15) 0.28462(9) 0.0244(8) Uani 1 1 d . . .
O20 O 0.2452(3) 0.32049(16) 0.21609(9) 0.0287(8) Uani 1 1 d . . .
O21 O 0.5039(3) -0.01859(15) 0.28208(8) 0.0252(8) Uani 1 1 d . . .
O22 O 0.4388(3) -0.00987(15) 0.20741(9) 0.0246(8) Uani 1 1 d . . .
O23 O 0.7775(3) 0.29154(16) 0.28636(9) 0.0298(8) Uani 1 1 d . . .
O24 O 0.8285(3) 0.26388(15) 0.21353(8) 0.0211(7) Uani 1 1 d . . .
C1 C 0.2626(5) 0.2418(2) 0.26744(13) 0.0188(10) Uani 1 1 d . . .
C2 C 0.3100(5) 0.2750(2) 0.23013(12) 0.0174(10) Uani 1 1 d . . .
C3 C 0.5038(5) 0.0363(2) 0.26528(12) 0.0182(10) Uani 1 1 d . . .
C4 C 0.4550(5) 0.0414(2) 0.22505(13) 0.0195(10) Uani 1 1 d . . .
C5 C 0.7006(5) 0.2564(2) 0.26982(12) 0.0177(10) Uani 1 1 d . . .
C6 C 0.7375(5) 0.2352(2) 0.23007(12) 0.0162(10) Uani 1 1 d . . .
Br1 Br 0.28696(6) 0.46790(3) 0.273485(16) 0.04350(16) Uani 1 1 d . . .
Br2 Br 0.43761(7) 0.61962(3) 0.261713(17) 0.05158(18) Uani 1 1 d . . .
C1S C 0.4585(5) 0.4755(2) 0.25400(12) 0.0230(11) Uani 1 1 d . . .
C2S C 0.5162(5) 0.5382(2) 0.24795(14) 0.0279(12) Uani 1 1 d . . .
C3S C 0.6407(6) 0.5411(3) 0.23183(14) 0.0360(14) Uani 1 1 d . . .
H3S H 0.6802 0.5829 0.2270 0.043 Uiso 1 1 calc R . .
C4S C 0.7053(5) 0.4817(3) 0.22310(14) 0.0316(13) Uani 1 1 d . . .
H4S H 0.7881 0.4836 0.2122 0.038 Uiso 1 1 calc R . .
C5S C 0.6489(5) 0.4210(3) 0.23036(14) 0.0300(13) Uani 1 1 d . . .
H5S H 0.6943 0.3813 0.2249 0.036 Uiso 1 1 calc R . .
C6S C 0.5246(5) 0.4166(2) 0.24579(13) 0.0261(12) Uani 1 1 d . . .
H6S H 0.4863 0.3745 0.2505 0.031 Uiso 1 1 calc R . .
Br3 Br 1.00249(6) 0.13306(3) 0.265184(16) 0.03897(15) Uani 1 1 d . . .
Br4 Br 1.18706(6) -0.00749(3) 0.280672(17) 0.04186(15) Uani 1 1 d . . .
C21S C 0.9489(5) 0.0467(2) 0.25145(13) 0.0264(12) Uani 1 1 d . . .
C22S C 1.0213(5) -0.0118(2) 0.25938(13) 0.0265(12) Uani 1 1 d . . .
C23S C 0.9740(6) -0.0759(3) 0.25116(14) 0.0340(14) Uani 1 1 d . . .
H23S H 1.0219 -0.1150 0.2569 0.041 Uiso 1 1 calc R . .
C24S C 0.8564(6) -0.0802(3) 0.23457(14) 0.0397(15) Uani 1 1 d . . .
H24S H 0.8235 -0.1228 0.2296 0.048 Uiso 1 1 calc R . .
C25S C 0.7861(6) -0.0239(3) 0.22504(14) 0.0331(13) Uani 1 1 d . . .
H25S H 0.7074 -0.0279 0.2130 0.040 Uiso 1 1 calc R . .
C26S C 0.8322(5) 0.0393(3) 0.23329(13) 0.0281(12) Uani 1 1 d . . .
H26S H 0.7842 0.0778 0.2266 0.034 Uiso 1 1 calc R . .
O1W O 0.4692(4) 0.85808(19) 0.24547(11) 0.0432(10) Uani 1 1 d D . .
H1A H 0.481(6) 0.901(2) 0.2642(13) 0.065 Uiso 1 1 d D . .
H1B H 0.379(4) 0.836(3) 0.2583(15) 0.065 Uiso 1 1 d D . .
H1C H 0.554(4) 0.826(3) 0.2542(16) 0.065 Uiso 1 1 d D . .
O2W O 0.0015(4) 0.35664(19) 0.24743(11) 0.0421(10) Uani 1 1 d D . .
H2A H -0.017(6) 0.4072(17) 0.2589(15) 0.063 Uiso 1 1 d D . .
H2B H 0.074(5) 0.326(3) 0.2630(14) 0.063 Uiso 1 1 d D . .
H2C H -0.085(4) 0.323(2) 0.2502(16) 0.063 Uiso 1 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 S11 C13 95.5(2) . . ?
C11 S12 C14 95.0(2) . . ?
C12 S13 C15 95.6(2) . . ?
C12 S14 C16 95.7(2) . . ?
C13 S15 C17 102.1(2) . . ?
C14 S16 C18 99.8(2) . . ?
C15 S17 C19 103.3(2) . . ?
C16 S18 C20 98.4(2) . . ?
C12 C11 S12 124.2(4) . . ?
C12 C11 S11 119.6(4) . . ?
S12 C11 S11 116.3(3) . . ?
C11 C12 S14 122.5(4) . . ?
C11 C12 S13 121.4(4) . . ?
S14 C12 S13 116.1(2) . . ?
C14 C13 S11 116.6(3) . . ?
C14 C13 S15 128.0(3) . . ?
S11 C13 S15 115.3(3) . . ?
C13 C14 S16 129.2(4) . . ?
C13 C14 S12 116.5(3) . . ?
S16 C14 S12 114.3(3) . . ?
C16 C15 S17 130.3(4) . . ?
C16 C15 S13 116.3(3) . . ?
S17 C15 S13 113.4(3) . . ?
C15 C16 S18 125.3(3) . . ?
C15 C16 S14 116.4(3) . . ?
S18 C16 S14 118.3(3) . . ?
C18 C17 S15 114.4(3) . . ?
C18 C17 H17A 108.7 . . ?
S15 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
S15 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
C17 C18 S16 113.9(3) . . ?
C17 C18 H18A 108.8 . . ?
S16 C18 H18A 108.8 . . ?
C17 C18 H18B 108.8 . . ?
S16 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C20 C19 S17 113.7(3) . . ?
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 112.5(4) . . ?
C19 C20 H20A 109.1 . . ?
S18 C20 H20A 109.1 . . ?
C19 C20 H20B 109.1 . . ?
S18 C20 H20B 109.1 . . ?
H20A C20 H20B 107.8 . . ?
C21 S21 C23 94.5(2) . . ?
C24 S22 C21 94.4(2) . . ?
C25 S23 C22 93.7(2) . . ?
C22 S24 C26 93.9(2) . . ?
C23 S25 C27 100.5(2) . . ?
C24 S26 C28 100.0(2) . . ?
C25 S27 C29 96.7(2) . . ?
C26 S28 C30 105.0(2) . . ?
C22 C21 S21 123.5(4) . . ?
C22 C21 S22 121.2(4) . . ?
S21 C21 S22 115.1(2) . . ?
C21 C22 S24 121.5(4) . . ?
C21 C22 S23 123.2(4) . . ?
S24 C22 S23 115.3(2) . . ?
C24 C23 S25 128.9(3) . . ?
C24 C23 S21 117.1(3) . . ?
S25 C23 S21 114.0(3) . . ?
C23 C24 S22 117.3(3) . . ?
C23 C24 S26 128.6(3) . . ?
S22 C24 S26 114.1(3) . . ?
C26 C25 S27 123.7(3) . . ?
C26 C25 S23 118.0(3) . . ?
S27 C25 S23 117.8(3) . . ?
C25 C26 S28 127.2(3) . . ?
C25 C26 S24 117.2(3) . . ?
S28 C26 S24 115.6(3) . . ?
C28 C27 S25 113.7(3) . . ?
C28 C27 H27A 108.8 . . ?
S25 C27 H27A 108.8 . . ?
C28 C27 H27B 108.8 . . ?
S25 C27 H27B 108.8 . . ?
H27A C27 H27B 107.7 . . ?
C27 C28 S26 113.6(3) . . ?
C27 C28 H28A 108.8 . . ?
S26 C28 H28A 108.8 . . ?
C27 C28 H28B 108.8 . . ?
S26 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C30 C29 S27 114.0(3) . . ?
C30 C29 H29A 108.8 . . ?
S27 C29 H29A 108.8 . . ?
C30 C29 H29B 108.8 . . ?
S27 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
C29 C30 S28 115.3(3) . . ?
C29 C30 H30A 108.5 . . ?
S28 C30 H30A 108.5 . . ?
C29 C30 H30B 108.5 . . ?
S28 C30 H30B 108.5 . . ?
H30A C30 H30B 107.5 . . ?
C31 S31 C33 95.0(2) . . ?
C31 S32 C34 95.1(2) . . ?
C32 S33 C35 95.5(2) . . ?
C32 S34 C36 95.8(2) . . ?
C33 S35 C37 98.1(2) . . ?
C34 S36 C38 103.5(2) . . ?
C35 S37 C39 99.5(2) . . ?
C36 S38 C40 101.6(2) . . ?
C32 C31 S31 122.6(3) . . ?
C32 C31 S32 121.1(3) . . ?
S31 C31 S32 116.3(2) . . ?
C31 C32 S34 120.4(3) . . ?
C31 C32 S33 124.1(4) . . ?
S34 C32 S33 115.5(2) . . ?
C34 C33 S31 117.0(3) . . ?
C34 C33 S35 125.5(3) . . ?
S31 C33 S35 117.5(3) . . ?
C33 C34 S32 116.7(3) . . ?
C33 C34 S36 130.3(3) . . ?
S32 C34 S36 113.0(3) . . ?
C36 C35 S33 116.8(3) . . ?
C36 C35 S37 128.9(3) . . ?
S33 C35 S37 114.2(3) . . ?
C35 C36 S38 129.0(3) . . ?
C35 C36 S34 116.2(3) . . ?
S38 C36 S34 114.7(3) . . ?
C38 C37 S35 113.0(4) . . ?
C38 C37 H37A 109.0 . . ?
S35 C37 H37A 109.0 . . ?
C38 C37 H37B 109.0 . . ?
S35 C37 H37B 109.0 . . ?
H37A C37 H37B 107.8 . . ?
C37 C38 S36 114.6(3) . . ?
C37 C38 H38A 108.6 . . ?
S36 C38 H38A 108.6 . . ?
C37 C38 H38B 108.6 . . ?
S36 C38 H38B 108.6 . . ?
H38A C38 H38B 107.6 . . ?
C40 C39 S37 114.1(3) . . ?
C40 C39 H39A 108.7 . . ?
S37 C39 H39A 108.7 . . ?
C40 C39 H39B 108.7 . . ?
S37 C39 H39B 108.7 . . ?
H39A C39 H39B 107.6 . . ?
C39 C40 S38 114.0(3) . . ?
C39 C40 H40A 108.7 . . ?
S38 C40 H40A 108.7 . . ?
C39 C40 H40B 108.7 . . ?
S38 C40 H40B 108.7 . . ?
H40A C40 H40B 107.6 . . ?
C41 S41 C43 94.6(2) . . ?
C41 S42 C44 94.2(2) . . ?
C42 S43 C45 94.3(2) . . ?
C42 S44 C46 94.2(2) . . ?
C43 S45 C47 100.6(2) . . ?
C44 S46 C48 100.5(2) . . ?
C45 S47 C49 96.8(2) . . ?
C46 S48 C50 105.2(2) . . ?
C42 C41 S41 124.2(4) . . ?
C42 C41 S42 120.7(4) . . ?
S41 C41 S42 115.0(2) . . ?
C41 C42 S43 123.3(4) . . ?
C41 C42 S44 121.5(4) . . ?
S43 C42 S44 115.1(2) . . ?
C44 C43 S45 129.3(3) . . ?
C44 C43 S41 116.9(3) . . ?
S45 C43 S41 113.8(3) . . ?
C43 C44 S46 128.5(4) . . ?
C43 C44 S42 117.8(3) . . ?
S46 C44 S42 113.7(3) . . ?
C46 C45 S47 123.7(3) . . ?
C46 C45 S43 116.9(3) . . ?
S47 C45 S43 118.8(3) . . ?
C45 C46 S48 126.6(3) . . ?
C45 C46 S44 117.5(3) . . ?
S48 C46 S44 115.8(3) . . ?
C48 C47 S45 114.0(3) . . ?
C48 C47 H47A 108.7 . . ?
S45 C47 H47A 108.7 . . ?
C48 C47 H47B 108.7 . . ?
S45 C47 H47B 108.7 . . ?
H47A C47 H47B 107.6 . . ?
C47 C48 S46 113.1(3) . . ?
C47 C48 H48A 109.0 . . ?
S46 C48 H48A 109.0 . . ?
C47 C48 H48B 109.0 . . ?
S46 C48 H48B 109.0 . . ?
H48A C48 H48B 107.8 . . ?
C50 C49 S47 114.3(4) . . ?
C50 C49 H49A 108.7 . . ?
S47 C49 H49A 108.7 . . ?
C50 C49 H49B 108.7 . . ?
S47 C49 H49B 108.7 . . ?
H49A C49 H49B 107.6 . . ?
C49 C50 S48 115.5(3) . . ?
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 . . ?
C51 S51 C53 95.2(2) . . ?
C51 S52 C54 95.1(2) . . ?
C52 S53 C55 95.6(2) . . ?
C52 S54 C56 95.1(2) . . ?
C53 S55 C57 98.7(2) . . ?
C54 S56 C58 102.8(2) . . ?
C55 S57 C59 101.8(2) . . ?
C56 S58 C60 100.3(2) . . ?
C52 C51 S51 121.7(3) . . ?
C52 C51 S52 122.7(4) . . ?
S51 C51 S52 115.6(2) . . ?
C51 C52 S53 123.2(4) . . ?
C51 C52 S54 121.9(3) . . ?
S53 C52 S54 114.9(2) . . ?
C54 C53 S55 126.3(3) . . ?
C54 C53 S51 117.1(3) . . ?
S55 C53 S51 116.4(3) . . ?
C53 C54 S56 129.9(4) . . ?
C53 C54 S52 117.0(3) . . ?
S56 C54 S52 113.1(3) . . ?
C56 C55 S53 117.5(3) . . ?
C56 C55 S57 128.8(4) . . ?
S53 C55 S57 113.7(3) . . ?
C55 C56 S58 128.1(3) . . ?
C55 C56 S54 116.8(3) . . ?
S58 C56 S54 115.0(3) . . ?
C58 C57 S55 112.4(3) . . ?
C58 C57 H57A 109.1 . . ?
S55 C57 H57A 109.1 . . ?
C58 C57 H57B 109.1 . . ?
S55 C57 H57B 109.1 . . ?
H57A C57 H57B 107.9 . . ?
C57 C58 S56 114.0(3) . . ?
C57 C58 H58A 108.8 . . ?
S56 C58 H58A 108.8 . . ?
C57 C58 H58B 108.8 . . ?
S56 C58 H58B 108.8 . . ?
H58A C58 H58B 107.6 . . ?
C60 C59 S57 113.7(3) . . ?
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 113.8(3) . . ?
C59 C60 H60A 108.8 . . ?
S58 C60 H60A 108.8 . . ?
C59 C60 H60B 108.8 . . ?
S58 C60 H60B 108.8 . . ?
H60A C60 H60B 107.7 . . ?
C61 S61 C63 94.9(2) . . ?
C61 S62 C64 95.0(2) . . ?
C65 S63 C62 94.5(2) . . ?
C62 S64 C66 94.7(2) . . ?
C63 S65 C67 100.5(2) . . ?
C64 S66 C68 101.0(2) . . ?
C65 S67 C69 99.8(2) . . ?
C66 S68 C70 100.9(2) . . ?
C62 C61 S61 122.4(4) . . ?
C62 C61 S62 121.7(4) . . ?
S61 C61 S62 115.9(2) . . ?
C61 C62 S64 122.5(4) . . ?
C61 C62 S63 121.4(4) . . ?
S64 C62 S63 116.1(3) . . ?
C64 C63 S65 127.6(3) . . ?
C64 C63 S61 117.3(3) . . ?
S65 C63 S61 115.1(3) . . ?
C63 C64 S66 129.5(4) . . ?
C63 C64 S62 116.8(3) . . ?
S66 C64 S62 113.8(3) . . ?
C66 C65 S63 117.1(3) . . ?
C66 C65 S67 128.6(4) . . ?
S63 C65 S67 114.3(3) . . ?
C65 C66 S68 128.9(4) . . ?
C65 C66 S64 117.3(3) . . ?
S68 C66 S64 113.8(3) . . ?
C68 C67 S65 113.7(3) . . ?
C68 C67 H67A 108.8 . . ?
S65 C67 H67A 108.8 . . ?
C68 C67 H67B 108.8 . . ?
S65 C67 H67B 108.8 . . ?
H67A C67 H67B 107.7 . . ?
C67 C68 S66 112.6(3) . . ?
C67 C68 H68A 109.1 . . ?
S66 C68 H68A 109.1 . . ?
C67 C68 H68B 109.1 . . ?
S66 C68 H68B 109.1 . . ?
H68A C68 H68B 107.8 . . ?
C70 C69 S67 114.2(4) . . ?
C70 C69 H69A 108.7 . . ?
S67 C69 H69A 108.7 . . ?
C70 C69 H69B 108.7 . . ?
S67 C69 H69B 108.7 . . ?
H69A C69 H69B 107.6 . . ?
C69 C70 S68 113.3(3) . . ?
C69 C70 H70A 108.9 . . ?
S68 C70 H70A 108.9 . . ?
C69 C70 H70B 108.9 . . ?
S68 C70 H70B 108.9 . . ?
H70A C70 H70B 107.7 . . ?
C71 S71 C73 94.4(2) . . ?
C71 S72 C74 95.1(2) . . ?
C72 S73 C75 95.4(2) . . ?
C72 S74 C76 95.1(2) . . ?
C73 S75 C77 102.4(2) . . ?
C74 S76 C78 99.6(2) . . ?
C75 S77 C79 101.3(2) . . ?
C76 S78 C80 100.8(2) . . ?
C72 C71 S72 122.7(4) . . ?
C72 C71 S71 121.3(4) . . ?
S72 C71 S71 116.0(3) . . ?
C71 C72 S74 122.2(4) . . ?
C71 C72 S73 122.7(4) . . ?
S74 C72 S73 115.1(3) . . ?
C74 C73 S75 128.3(4) . . ?
C74 C73 S71 117.8(4) . . ?
S75 C73 S71 113.8(3) . . ?
C73 C74 S72 116.8(3) . . ?
C73 C74 S76 128.3(4) . . ?
S72 C74 S76 114.9(3) . . ?
C76 C75 S77 129.6(4) . . ?
C76 C75 S73 116.5(3) . . ?
S77 C75 S73 113.9(3) . . ?
C75 C76 S78 127.6(4) . . ?
C75 C76 S74 117.5(3) . . ?
S78 C76 S74 114.9(3) . . ?
C78 C77 S75 115.2(3) . . ?
C78 C77 H77A 108.5 . . ?
S75 C77 H77A 108.5 . . ?
C78 C77 H77B 108.5 . . ?
S75 C77 H77B 108.5 . . ?
H77A C77 H77B 107.5 . . ?
C77 C78 S76 113.2(4) . . ?
C77 C78 H78A 108.9 . . ?
S76 C78 H78A 108.9 . . ?
C77 C78 H78B 108.9 . . ?
S76 C78 H78B 108.9 . . ?
H78A C78 H78B 107.8 . . ?
C80 C79 S77 114.1(4) . . ?
C80 C79 H79A 108.7 . . ?
S77 C79 H79A 108.7 . . ?
C80 C79 H79B 108.7 . . ?
S77 C79 H79B 108.7 . . ?
H79A C79 H79B 107.6 . . ?
C79 C80 S78 115.0(3) . . ?
C79 C80 H80A 108.5 . . ?
S78 C80 H80A 108.5 . . ?
C79 C80 H80B 108.5 . . ?
S78 C80 H80B 108.5 . . ?
H80A C80 H80B 107.5 . . ?
C81 S81 C83 95.1(2) . . ?
C81 S82 C84 94.9(2) . . ?
C82 S83 C85 95.2(2) . . ?
C82 S84 C86 95.1(2) . . ?
C87B S85 C83 103.7(6) . . ?
C83 S85 C87A 98.0(3) . . ?
C84 S86 C88A 106.7(5) . . ?
C84 S86 C88B 99.9(10) . . ?
C85 S87 C89 104.6(2) . . ?
C86 S88 C90 98.6(2) . . ?
C82 C81 S82 121.0(4) . . ?
C82 C81 S81 123.3(4) . . ?
S82 C81 S81 115.7(3) . . ?
C81 C82 S83 123.0(4) . . ?
C81 C82 S84 121.8(4) . . ?
S83 C82 S84 115.2(3) . . ?
C84 C83 S81 116.7(4) . . ?
C84 C83 S85 125.5(4) . . ?
S81 C83 S85 117.7(3) . . ?
C83 C84 S86 129.5(4) . . ?
C83 C84 S82 117.5(4) . . ?
S86 C84 S82 113.0(3) . . ?
C86 C85 S87 128.5(4) . . ?
C86 C85 S83 117.3(4) . . ?
S87 C85 S83 114.2(3) . . ?
C85 C86 S88 125.8(4) . . ?
C85 C86 S84 117.1(4) . . ?
S88 C86 S84 116.9(3) . . ?
C88A C87A S85 115.2(8) . . ?
C88A C87A H87A 108.5 . . ?
S85 C87A H87A 108.5 . . ?
C88A C87A H87B 108.5 . . ?
S85 C87A H87B 108.5 . . ?
H87A C87A H87B 107.5 . . ?
C87A C88A S86 112.6(9) . . ?
C87A C88A H88A 109.1 . . ?
S86 C88A H88A 109.1 . . ?
C87A C88A H88B 109.1 . . ?
S86 C88A H88B 109.1 . . ?
H88A C88A H88B 107.8 . . ?
C88B C87B S85 115.3(14) . . ?
C88B C87B H87C 108.5 . . ?
S85 C87B H87C 108.5 . . ?
C88B C87B H87D 108.5 . . ?
S85 C87B H87D 108.5 . . ?
H87C C87B H87D 107.5 . . ?
C87B C88B S86 109.0(19) . . ?
C87B C88B H88C 109.9 . . ?
S86 C88B H88C 109.9 . . ?
C87B C88B H88D 109.9 . . ?
S86 C88B H88D 109.9 . . ?
H88C C88B H88D 108.3 . . ?
C90 C89 S87 115.2(3) . . ?
C90 C89 H89A 108.5 . . ?
S87 C89 H89A 108.5 . . ?
C90 C89 H89B 108.5 . . ?
S87 C89 H89B 108.5 . . ?
H89A C89 H89B 107.5 . . ?
C89 C90 S88 112.3(3) . . ?
C89 C90 H90A 109.2 . . ?
S88 C90 H90A 109.2 . . ?
C89 C90 H90B 109.2 . . ?
S88 C90 H90B 109.2 . . ?
H90A C90 H90B 107.9 . . ?
O5 Fe1 O3 90.39(12) . . ?
O5 Fe1 O1 91.30(13) . . ?
O3 Fe1 O1 89.89(12) . . ?
O5 Fe1 O4 99.96(14) . . ?
O3 Fe1 O4 80.78(12) . . ?
O1 Fe1 O4 165.37(13) . . ?
O5 Fe1 O6 80.27(12) . . ?
O3 Fe1 O6 168.58(13) . . ?
O1 Fe1 O6 96.82(13) . . ?
O4 Fe1 O6 94.29(13) . . ?
O5 Fe1 O2 164.45(12) . . ?
O3 Fe1 O2 102.82(13) . . ?
O1 Fe1 O2 80.70(13) . . ?
O4 Fe1 O2 90.34(13) . . ?
O6 Fe1 O2 87.42(12) . . ?
C01 O1 Fe1 114.9(3) . . ?
C02 O2 Fe1 113.6(3) . . ?
C03 O3 Fe1 115.4(3) . . ?
C04 O4 Fe1 114.7(3) . . ?
C05 O5 Fe1 117.2(3) . . ?
C06 O6 Fe1 115.7(3) . . ?
O7 C01 O1 125.4(4) . . ?
O7 C01 C02 119.8(4) . . ?
O1 C01 C02 114.7(4) . . ?
O8 C02 O2 125.2(4) . . ?
O8 C02 C01 120.8(4) . . ?
O2 C02 C01 114.0(4) . . ?
O9 C03 O3 125.0(4) . . ?
O9 C03 C04 121.6(4) . . ?
O3 C03 C04 113.3(4) . . ?
O10 C04 O4 125.6(4) . . ?
O10 C04 C03 119.7(4) . . ?
O4 C04 C03 114.7(4) . . ?
O11 C05 O5 127.6(4) . . ?
O11 C05 C06 119.2(4) . . ?
O5 C05 C06 113.1(4) . . ?
O12 C06 O6 127.3(4) . . ?
O12 C06 C05 119.2(4) . . ?
O6 C06 C05 113.5(4) . . ?
O15 Fe2 O14 168.56(13) . . ?
O15 Fe2 O13 89.97(12) . . ?
O14 Fe2 O13 81.21(12) . . ?
O15 Fe2 O16 80.57(12) . . ?
O14 Fe2 O16 93.93(12) . . ?
O13 Fe2 O16 101.20(13) . . ?
O15 Fe2 O17 90.53(12) . . ?
O14 Fe2 O17 96.46(12) . . ?
O13 Fe2 O17 88.41(13) . . ?
O16 Fe2 O17 166.82(13) . . ?
O15 Fe2 O18 102.02(13) . . ?
O14 Fe2 O18 88.06(12) . . ?
O13 Fe2 O18 163.86(12) . . ?
O16 Fe2 O18 91.49(13) . . ?
O17 Fe2 O18 80.80(12) . . ?
C1 O13 Fe2 115.7(3) . . ?
C2 O14 Fe2 114.7(3) . . ?
C3 O15 Fe2 116.1(3) . . ?
C4 O16 Fe2 115.8(3) . . ?
C5 O17 Fe2 115.1(3) . . ?
C6 O18 Fe2 114.2(3) . . ?
O19 C1 O13 126.1(4) . . ?
O19 C1 C2 121.6(4) . . ?
O13 C1 C2 112.3(4) . . ?
O20 C2 O14 125.5(4) . . ?
O20 C2 C1 119.1(4) . . ?
O14 C2 C1 115.4(4) . . ?
O21 C3 O15 126.2(4) . . ?
O21 C3 C4 120.1(4) . . ?
O15 C3 C4 113.7(4) . . ?
O22 C4 O16 126.0(4) . . ?
O22 C4 C3 120.9(4) . . ?
O16 C4 C3 113.0(4) . . ?
O23 C5 O17 127.0(4) . . ?
O23 C5 C6 118.6(4) . . ?
O17 C5 C6 114.3(4) . . ?
O24 C6 O18 126.8(4) . . ?
O24 C6 C5 119.3(4) . . ?
O18 C6 C5 113.8(4) . . ?
C6S C1S C2S 120.8(5) . . ?
C6S C1S Br1 118.0(4) . . ?
C2S C1S Br1 121.2(4) . . ?
C1S C2S C3S 118.9(5) . . ?
C1S C2S Br2 123.2(4) . . ?
C3S C2S Br2 117.9(4) . . ?
C4S C3S C2S 119.8(5) . . ?
C4S C3S H3S 120.1 . . ?
C2S C3S H3S 120.1 . . ?
C5S C4S C3S 120.4(5) . . ?
C5S C4S H4S 119.8 . . ?
C3S C4S H4S 119.8 . . ?
C4S C5S C6S 121.1(5) . . ?
C4S C5S H5S 119.5 . . ?
C6S C5S H5S 119.5 . . ?
C1S C6S C5S 119.1(5) . . ?
C1S C6S H6S 120.5 . . ?
C5S C6S H6S 120.5 . . ?
C26S C21S C22S 117.6(5) . . ?
C26S C21S Br3 120.1(4) . . ?
C22S C21S Br3 122.3(4) . . ?
C21S C22S C23S 120.8(5) . . ?
C21S C22S Br4 121.4(4) . . ?
C23S C22S Br4 117.7(4) . . ?
C24S C23S C22S 118.8(5) . . ?
C24S C23S H23S 120.6 . . ?
C22S C23S H23S 120.6 . . ?
C25S C24S C23S 121.7(5) . . ?
C25S C24S H24S 119.1 . . ?
C23S C24S H24S 119.1 . . ?
C24S C25S C26S 119.5(5) . . ?
C24S C25S H25S 120.3 . . ?
C26S C25S H25S 120.3 . . ?
C25S C26S C21S 121.4(5) . . ?
C25S C26S H26S 119.3 . . ?
C21S C26S H26S 119.3 . . ?
H1A O1W H1B 99(4) . . ?
H1A O1W H1C 99(4) . . ?
H1B O1W H1C 108(4) . . ?
H2A O2W H2B 113(4) . . ?
H2A O2W H2C 113(4) . . ?
H2B O2W H2C 101(4) . . ?
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
S11 C11 1.717(5) . ?
S11 C13 1.729(4) . ?
S12 C11 1.705(5) . ?
S12 C14 1.750(5) . ?
S13 C12 1.717(5) . ?
S13 C15 1.750(4) . ?
S14 C12 1.716(5) . ?
S14 C16 1.748(4) . ?
S15 C13 1.738(5) . ?
S15 C17 1.792(5) . ?
S16 C14 1.745(4) . ?
S16 C18 1.810(5) . ?
S17 C15 1.724(5) . ?
S17 C19 1.807(5) . ?
S18 C16 1.742(4) . ?
S18 C20 1.814(5) . ?
C11 C12 1.402(6) . ?
C13 C14 1.351(6) . ?
C15 C16 1.361(6) . ?
C17 C18 1.513(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.502(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
S21 C21 1.744(5) . ?
S21 C23 1.760(5) . ?
S22 C24 1.750(4) . ?
S22 C21 1.764(5) . ?
S23 C25 1.758(5) . ?
S23 C22 1.766(5) . ?
S24 C22 1.757(5) . ?
S24 C26 1.770(4) . ?
S25 C23 1.748(5) . ?
S25 C27 1.813(4) . ?
S26 C24 1.756(4) . ?
S26 C28 1.792(5) . ?
S27 C25 1.746(5) . ?
S27 C29 1.812(5) . ?
S28 C26 1.733(4) . ?
S28 C30 1.840(5) . ?
C21 C22 1.348(6) . ?
C23 C24 1.357(6) . ?
C25 C26 1.342(6) . ?
C27 C28 1.518(7) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.512(7) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
S31 C31 1.712(5) . ?
S31 C33 1.751(4) . ?
S32 C31 1.735(5) . ?
S32 C34 1.739(4) . ?
S33 C32 1.725(5) . ?
S33 C35 1.743(4) . ?
S34 C32 1.724(5) . ?
S34 C36 1.745(4) . ?
S35 C33 1.751(4) . ?
S35 C37 1.818(5) . ?
S36 C34 1.744(4) . ?
S36 C38 1.794(5) . ?
S37 C35 1.752(4) . ?
S37 C39 1.806(5) . ?
S38 C36 1.732(4) . ?
S38 C40 1.813(5) . ?
C31 C32 1.384(6) . ?
C33 C34 1.351(6) . ?
C35 C36 1.358(6) . ?
C37 C38 1.519(7) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.522(6) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
S41 C41 1.737(5) . ?
S41 C43 1.763(4) . ?
S42 C41 1.752(5) . ?
S42 C44 1.757(4) . ?
S43 C42 1.746(5) . ?
S43 C45 1.763(5) . ?
S44 C42 1.754(5) . ?
S44 C46 1.756(4) . ?
S45 C43 1.754(5) . ?
S45 C47 1.794(4) . ?
S46 C44 1.752(4) . ?
S46 C48 1.793(5) . ?
S47 C45 1.731(4) . ?
S47 C49 1.827(5) . ?
S48 C46 1.744(5) . ?
S48 C50 1.821(5) . ?
C41 C42 1.352(6) . ?
C43 C44 1.327(6) . ?
C45 C46 1.345(6) . ?
C47 C48 1.525(7) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.480(7) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
S51 C51 1.735(5) . ?
S51 C53 1.757(4) . ?
S52 C51 1.737(4) . ?
S52 C54 1.757(5) . ?
S53 C52 1.729(5) . ?
S53 C55 1.739(4) . ?
S54 C52 1.749(5) . ?
S54 C56 1.751(4) . ?
S55 C53 1.745(5) . ?
S55 C57 1.804(5) . ?
S56 C54 1.734(4) . ?
S56 C58 1.826(5) . ?
S57 C55 1.749(4) . ?
S57 C59 1.803(5) . ?
S58 C56 1.747(5) . ?
S58 C60 1.806(4) . ?
C51 C52 1.362(6) . ?
C53 C54 1.338(6) . ?
C55 C56 1.339(6) . ?
C57 C58 1.501(6) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 C60 1.495(6) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
S61 C61 1.733(5) . ?
S61 C63 1.748(4) . ?
S62 C61 1.742(5) . ?
S62 C64 1.747(4) . ?
S63 C65 1.738(4) . ?
S63 C62 1.754(5) . ?
S64 C62 1.717(5) . ?
S64 C66 1.747(5) . ?
S65 C63 1.738(5) . ?
S65 C67 1.804(4) . ?
S66 C64 1.746(4) . ?
S66 C68 1.810(5) . ?
S67 C65 1.751(4) . ?
S67 C69 1.808(5) . ?
S68 C66 1.746(5) . ?
S68 C70 1.816(5) . ?
C61 C62 1.378(6) . ?
C63 C64 1.358(6) . ?
C65 C66 1.353(6) . ?
C67 C68 1.513(7) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C69 C70 1.503(7) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
S71 C71 1.742(5) . ?
S71 C73 1.751(4) . ?
S72 C71 1.741(5) . ?
S72 C74 1.745(5) . ?
S73 C72 1.749(5) . ?
S73 C75 1.751(4) . ?
S74 C72 1.740(5) . ?
S74 C76 1.750(5) . ?
S75 C73 1.751(5) . ?
S75 C77 1.805(4) . ?
S76 C74 1.746(5) . ?
S76 C78 1.808(5) . ?
S77 C75 1.741(5) . ?
S77 C79 1.807(5) . ?
S78 C76 1.744(5) . ?
S78 C80 1.808(4) . ?
C71 C72 1.359(6) . ?
C73 C74 1.351(6) . ?
C75 C76 1.358(6) . ?
C77 C78 1.497(7) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C79 C80 1.497(7) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
S81 C81 1.732(5) . ?
S81 C83 1.747(5) . ?
S82 C81 1.731(5) . ?
S82 C84 1.743(5) . ?
S83 C82 1.741(5) . ?
S83 C85 1.750(5) . ?
S84 C82 1.741(5) . ?
S84 C86 1.755(5) . ?
S85 C87B 1.631(14) . ?
S85 C83 1.747(5) . ?
S85 C87A 1.858(8) . ?
S86 C84 1.739(5) . ?
S86 C88A 1.779(17) . ?
S86 C88B 1.87(3) . ?
S87 C85 1.736(5) . ?
S87 C89 1.817(5) . ?
S88 C86 1.744(5) . ?
S88 C90 1.807(5) . ?
C81 C82 1.363(6) . ?
C83 C84 1.342(7) . ?
C85 C86 1.337(7) . ?
C87A C88A 1.516(16) . ?
C87A H87A 0.9700 . ?
C87A H87B 0.9700 . ?
C88A H88A 0.9700 . ?
C88A H88B 0.9700 . ?
C87B C88B 1.55(4) . ?
C87B H87C 0.9700 . ?
C87B H87D 0.9700 . ?
C88B H88C 0.9700 . ?
C88B H88D 0.9700 . ?
C89 C90 1.509(6) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
Fe1 O5 1.993(3) . ?
Fe1 O3 2.004(3) . ?
Fe1 O1 2.006(3) . ?
Fe1 O4 2.006(3) . ?
Fe1 O6 2.015(3) . ?
Fe1 O2 2.023(3) . ?
O1 C01 1.281(5) . ?
O2 C02 1.289(5) . ?
O3 C03 1.281(5) . ?
O4 C04 1.280(5) . ?
O5 C05 1.273(5) . ?
O6 C06 1.290(5) . ?
O7 C01 1.218(5) . ?
O8 C02 1.215(5) . ?
O9 C03 1.228(5) . ?
O10 C04 1.237(5) . ?
O11 C05 1.216(5) . ?
O12 C06 1.219(5) . ?
C01 C02 1.538(6) . ?
C03 C04 1.547(6) . ?
C05 C06 1.567(6) . ?
Fe2 O15 1.993(3) . ?
Fe2 O14 1.996(3) . ?
Fe2 O13 2.000(3) . ?
Fe2 O16 2.004(3) . ?
Fe2 O17 2.011(3) . ?
Fe2 O18 2.018(3) . ?
O13 C1 1.291(5) . ?
O14 C2 1.279(5) . ?
O15 C3 1.277(5) . ?
O16 C4 1.291(5) . ?
O17 C5 1.278(5) . ?
O18 C6 1.285(5) . ?
O19 C1 1.208(5) . ?
O20 C2 1.217(5) . ?
O21 C3 1.225(5) . ?
O22 C4 1.226(5) . ?
O23 C5 1.232(5) . ?
O24 C6 1.231(5) . ?
C1 C2 1.559(6) . ?
C3 C4 1.557(6) . ?
C5 C6 1.556(6) . ?
Br1 C1S 1.887(5) . ?
Br2 C2S 1.866(5) . ?
C1S C6S 1.376(7) . ?
C1S C2S 1.383(6) . ?
C2S C3S 1.394(7) . ?
C3S C4S 1.382(7) . ?
C3S H3S 0.9300 . ?
C4S C5S 1.349(7) . ?
C4S H4S 0.9300 . ?
C5S C6S 1.383(7) . ?
C5S H5S 0.9300 . ?
C6S H6S 0.9300 . ?
Br3 C21S 1.877(5) . ?
Br4 C22S 1.885(5) . ?
C21S C26S 1.389(7) . ?
C21S C22S 1.391(7) . ?
C22S C23S 1.399(7) . ?
C23S C24S 1.364(8) . ?
C23S H23S 0.9300 . ?
C24S C25S 1.357(8) . ?
C24S H24S 0.9300 . ?
C25S C26S 1.378(7) . ?
C25S H25S 0.9300 . ?
C26S H26S 0.9300 . ?
O1W H1A 1.11(3) . ?
O1W H1B 1.11(3) . ?
O1W H1C 1.11(3) . ?
O2W H2A 1.10(3) . ?
O2W H2B 1.11(3) . ?
O2W H2C 1.12(3) . ?
