data_04src0833
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 Dr. I. R. Butler
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          
'C52 H74 P2 Fe, 2(C H3 O3 S), 3(C H4 O), 1/2(H2 O)'
_chemical_formula_sum
 'C57 H93 Fe O9.50 P2 S2'
_chemical_formula_weight          1112.22
 
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'
 'P'  'P'   0.1023   0.0942
 '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            monoclinic
_symmetry_space_group_name_H-M    P2(1)/n
_symmetry_space_group_name_hall   '-P 2yn'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'
 
_cell_length_a                    16.883(2)
_cell_length_b                    20.316(3)
_cell_length_c                    17.594(3)
_cell_angle_alpha                 90.00
_cell_angle_beta                  113.302(10)
_cell_angle_gamma                 90.00
_cell_volume                      5542.3(14)
_cell_formula_units_Z             4
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     13014
_cell_measurement_theta_min       2.910
_cell_measurement_theta_max       27.485
 
_exptl_crystal_description        Slab
_exptl_crystal_colour             Yellow
_exptl_crystal_size_max           0.22
_exptl_crystal_size_mid           0.14
_exptl_crystal_size_min           0.08
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.333
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              2396
_exptl_absorpt_coefficient_mu     0.462
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.9053
_exptl_absorpt_correction_T_max   0.9640
_exptl_absorpt_process_details       'SADABS V2.10 (Sheldrick, G.M., 2003)'

_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 κ-goniostat'
_diffrn_measurement_method          'φ & ω 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             75797
_diffrn_reflns_av_R_equivalents   0.0505
_diffrn_reflns_av_sigmaI/netI     0.0403
_diffrn_reflns_limit_h_min        -17
_diffrn_reflns_limit_h_max        21
_diffrn_reflns_limit_k_min        -26
_diffrn_reflns_limit_k_max        26
_diffrn_reflns_limit_l_min        -22
_diffrn_reflns_limit_l_max        22
_diffrn_reflns_theta_min          2.94
_diffrn_reflns_theta_max          27.48
_reflns_number_total              12693
_reflns_number_gt                 10328
_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   ?
  
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² 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/[σ²(Fo²)+(0.0568P)²+9.5711P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          12693
_refine_ls_number_parameters      737
_refine_ls_number_restraints      260
_refine_ls_R_factor_all           0.0681
_refine_ls_R_factor_gt            0.0530
_refine_ls_wR_factor_ref          0.1391
_refine_ls_wR_factor_gt           0.1302
_refine_ls_goodness_of_fit_ref    1.020
_refine_ls_restrained_S_all       1.026
_refine_ls_shift/su_max           0.034
_refine_ls_shift/su_mean          0.001
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
C1 C 0.28310(14) 0.80929(11) 1.04859(14) 0.0161(4) Uani 1 1 d . . .
C2 C 0.28103(15) 0.80967(12) 0.96639(14) 0.0171(5) Uani 1 1 d . . .
C3 C 0.19301(16) 0.81516(13) 0.90946(15) 0.0215(5) Uani 1 1 d . . .
H3 H 0.1728 0.8166 0.8508 0.026 Uiso 1 1 calc R . .
C4 C 0.14108(16) 0.81808(13) 0.95647(15) 0.0219(5) Uani 1 1 d . . .
H4 H 0.0800 0.8219 0.9344 0.026 Uiso 1 1 calc R . .
C5 C 0.19582(15) 0.81439(12) 1.04160(15) 0.0199(5) Uani 1 1 d . . .
H5 H 0.1778 0.8152 1.0863 0.024 Uiso 1 1 calc R . .
C6 C 0.3073(2) 0.97048(15) 1.0381(2) 0.0490(9) Uani 1 1 d . . .
H6 H 0.3667 0.9675 1.0737 0.059 Uiso 1 1 calc R . .
C7 C 0.2731(2) 0.97348(14) 0.9499(2) 0.0419(8) Uani 1 1 d . . .
H7 H 0.3051 0.9722 0.9160 0.050 Uiso 1 1 calc R . .
C8 C 0.1828(2) 0.97873(15) 0.9226(2) 0.0372(7) Uani 1 1 d . . .
H8 H 0.1427 0.9820 0.8667 0.045 Uiso 1 1 calc R . .
C9 C 0.1625(2) 0.97830(16) 0.9927(2) 0.0468(8) Uani 1 1 d . . .
H9 H 0.1061 0.9813 0.9921 0.056 Uiso 1 1 calc R . .
C10 C 0.2386(3) 0.97274(16) 1.0632(2) 0.0530(10) Uani 1 1 d . . .
H10 H 0.2429 0.9708 1.1187 0.064 Uiso 1 1 calc R . .
C11 C 0.36442(15) 0.80514(12) 1.12686(14) 0.0180(5) Uani 1 1 d . . .
H11A H 0.3942 0.8482 1.1364 0.022 Uiso 1 1 calc R . .
H11B H 0.4034 0.7720 1.1188 0.022 Uiso 1 1 calc R . .
C12 C 0.36050(15) 0.80471(13) 0.94718(14) 0.0218(5) Uani 1 1 d . . .
H12A H 0.4041 0.7781 0.9910 0.026 Uiso 1 1 calc R . .
H12B H 0.3847 0.8495 0.9499 0.026 Uiso 1 1 calc R . .
C13 C 0.41691(15) 0.83038(11) 1.30757(14) 0.0166(5) Uani 1 1 d . . .
C14 C 0.39505(17) 0.81214(13) 1.38241(15) 0.0217(5) Uani 1 1 d . . .
H14A H 0.3327 0.8189 1.3682 0.026 Uiso 1 1 calc R . .
H14B H 0.4085 0.7652 1.3967 0.026 Uiso 1 1 calc R . .
C15 C 0.39487(16) 0.90415(12) 1.28631(16) 0.0223(5) Uani 1 1 d . . .
H15A H 0.4079 0.9166 1.2381 0.027 Uiso 1 1 calc R . .
H15B H 0.3326 0.9116 1.2718 0.027 Uiso 1 1 calc R . .
C16 C 0.51392(15) 0.82008(12) 1.32876(15) 0.0200(5) Uani 1 1 d . . .
H16A H 0.5291 0.7731 1.3412 0.024 Uiso 1 1 calc R . .
H16B H 0.5276 0.8329 1.2810 0.024 Uiso 1 1 calc R . .
C17 C 0.44797(18) 0.85540(14) 1.45649(16) 0.0267(6) Uani 1 1 d . . .
H17 H 0.4342 0.8434 1.5050 0.032 Uiso 1 1 calc R . .
C18 C 0.42611(18) 0.92777(13) 1.43491(17) 0.0289(6) Uani 1 1 d . . .
H18A H 0.4593 0.9556 1.4832 0.035 Uiso 1 1 calc R . .
H18B H 0.3639 0.9352 1.4207 0.035 Uiso 1 1 calc R . .
C19 C 0.44840(16) 0.94653(12) 1.36132(17) 0.0244(5) Uani 1 1 d . . .
H19 H 0.4344 0.9940 1.3476 0.029 Uiso 1 1 calc R . .
C20 C 0.54500(16) 0.93512(13) 1.38306(18) 0.0262(6) Uani 1 1 d . . .
H20A H 0.5592 0.9473 1.3354 0.031 Uiso 1 1 calc R . .
H20B H 0.5798 0.9630 1.4308 0.031 Uiso 1 1 calc R . .
C21 C 0.56609(16) 0.86267(13) 1.40449(16) 0.0239(5) Uani 1 1 d . . .
H21 H 0.6291 0.8553 1.4195 0.029 Uiso 1 1 calc R . .
C22 C 0.54406(18) 0.84389(14) 1.47816(16) 0.0296(6) Uani 1 1 d . . .
H22A H 0.5583 0.7970 1.4923 0.036 Uiso 1 1 calc R . .
H22B H 0.5788 0.8708 1.5269 0.036 Uiso 1 1 calc R . .
C23 C 0.34111(15) 0.69319(12) 1.22684(14) 0.0176(5) Uani 1 1 d . . .
C24 C 0.43199(16) 0.66443(12) 1.27186(16) 0.0217(5) Uani 1 1 d . . .
H24A H 0.4685 0.6761 1.2416 0.026 Uiso 1 1 calc R . .
H24B H 0.4588 0.6831 1.3283 0.026 Uiso 1 1 calc R . .
C25 C 0.28409(16) 0.67514(12) 1.27428(16) 0.0224(5) Uani 1 1 d . . .
H25A H 0.3087 0.6946 1.3305 0.027 Uiso 1 1 calc R . .
H25B H 0.2253 0.6931 1.2448 0.027 Uiso 1 1 calc R . .
C26 C 0.29937(18) 0.66348(13) 1.13881(15) 0.0241(5) Uani 1 1 d . . .
H26A H 0.2406 0.6816 1.1097 0.029 Uiso 1 1 calc R . .
H26B H 0.3341 0.6752 1.1067 0.029 Uiso 1 1 calc R . .
C27 C 0.42593(18) 0.58941(13) 1.27686(17) 0.0269(6) Uani 1 1 d . . .
H27 H 0.4851 0.5707 1.3062 0.032 Uiso 1 1 calc R . .
C28 C 0.37051(18) 0.57190(13) 1.32496(17) 0.0278(6) Uani 1 1 d . . .
H28A H 0.3674 0.5235 1.3294 0.033 Uiso 1 1 calc R . .
H28B H 0.3970 0.5903 1.3816 0.033 Uiso 1 1 calc R . .
C29 C 0.27992(17) 0.59996(13) 1.28038(16) 0.0251(5) Uani 1 1 d . . .
H29 H 0.2439 0.5882 1.3119 0.030 Uiso 1 1 calc R . .
C30 C 0.23927(18) 0.57026(14) 1.19317(17) 0.0295(6) Uani 1 1 d . . .
H30A H 0.2358 0.5218 1.1968 0.035 Uiso 1 1 calc R . .
H30B H 0.1801 0.5876 1.1639 0.035 Uiso 1 1 calc R . .
C31 C 0.29487(19) 0.58848(13) 1.14525(16) 0.0289(6) Uani 1 1 d . . .
H31 H 0.2684 0.5693 1.0883 0.035 Uiso 1 1 calc R . .
C32 C 0.38556(19) 0.56064(13) 1.18950(18) 0.0310(6) Uani 1 1 d . . .
H32A H 0.4213 0.5721 1.1584 0.037 Uiso 1 1 calc R . .
H32B H 0.3829 0.5121 1.1925 0.037 Uiso 1 1 calc R . .
C33 C 0.41260(15) 0.81465(12) 0.80597(14) 0.0167(4) Uani 1 1 d . . .
C34 C 0.36854(17) 0.88239(13) 0.78034(18) 0.0257(5) Uani 1 1 d . . .
H34A H 0.3090 0.8765 0.7387 0.031 Uiso 1 1 calc R . .
H34B H 0.3656 0.9047 0.8292 0.031 Uiso 1 1 calc R . .
C35 C 0.50557(16) 0.82418(14) 0.87166(16) 0.0252(5) Uani 1 1 d . . .
H35A H 0.5039 0.8453 0.9217 0.030 Uiso 1 1 calc R . .
H35B H 0.5345 0.7810 0.8877 0.030 Uiso 1 1 calc R . .
C36 C 0.41667(17) 0.78038(12) 0.72949(15) 0.0226(5) Uani 1 1 d . . .
H36A H 0.4446 0.7368 0.7453 0.027 Uiso 1 1 calc R . .
H36B H 0.3576 0.7737 0.6872 0.027 Uiso 1 1 calc R . .
C37 C 0.42041(18) 0.92476(13) 0.74388(18) 0.0279(6) Uani 1 1 d . . .
H37 H 0.3918 0.9686 0.7271 0.034 Uiso 1 1 calc R . .
C38 C 0.51146(19) 0.93454(14) 0.80930(18) 0.0309(6) Uani 1 1 d . . .
H38A H 0.5449 0.9628 0.7869 0.037 Uiso 1 1 calc R . .
H38B H 0.5088 0.9567 0.8583 0.037 Uiso 1 1 calc R . .
C39 C 0.55578(17) 0.86794(14) 0.83438(17) 0.0283(6) Uani 1 1 d . . .
H39 H 0.6158 0.8747 0.8765 0.034 Uiso 1 1 calc R . .
C40 C 0.55945(18) 0.83376(14) 0.75882(18) 0.0300(6) Uani 1 1 d . . .
H40A H 0.5930 0.8609 0.7354 0.036 Uiso 1 1 calc R . .
H40B H 0.5887 0.7907 0.7752 0.036 Uiso 1 1 calc R . .
C41 C 0.46863(19) 0.82356(13) 0.69398(17) 0.0272(6) Uani 1 1 d . . .
H41 H 0.4717 0.8013 0.6445 0.033 Uiso 1 1 calc R . .
C42 C 0.4241(2) 0.89022(14) 0.66806(17) 0.0309(6) Uani 1 1 d . . .
H42A H 0.3649 0.8838 0.6258 0.037 Uiso 1 1 calc R . .
H42B H 0.4564 0.9177 0.6436 0.037 Uiso 1 1 calc R . .
C43 C 0.35244(15) 0.67923(12) 0.85354(15) 0.0193(5) Uani 1 1 d . . .
C44 C 0.31037(17) 0.64893(13) 0.76588(16) 0.0249(5) Uani 1 1 d . . .
H44A H 0.2497 0.6638 0.7386 0.030 Uiso 1 1 calc R . .
H44B H 0.3418 0.6635 0.7318 0.030 Uiso 1 1 calc R . .
C45 C 0.44632(16) 0.65561(13) 0.89626(16) 0.0253(5) Uani 1 1 d . . .
H45A H 0.4798 0.6700 0.8641 0.030 Uiso 1 1 calc R . .
H45B H 0.4732 0.6749 0.9524 0.030 Uiso 1 1 calc R . .
C46 C 0.30031(19) 0.65671(14) 0.90455(18) 0.0297(6) Uani 1 1 d . . .
H46A H 0.3256 0.6761 0.9607 0.036 Uiso 1 1 calc R . .
H46B H 0.2399 0.6720 0.8774 0.036 Uiso 1 1 calc R . .
C47 C 0.31368(19) 0.57346(14) 0.77348(19) 0.0319(6) Uani 1 1 d . . .
H47 H 0.2872 0.5536 0.7169 0.038 Uiso 1 1 calc R . .
C48 C 0.40672(19) 0.55035(14) 0.8154(2) 0.0342(6) Uani 1 1 d . . .
H48A H 0.4396 0.5642 0.7824 0.041 Uiso 1 1 calc R . .
H48B H 0.4085 0.5017 0.8192 0.041 Uiso 1 1 calc R . .
C49 C 0.44714(19) 0.58019(15) 0.9021(2) 0.0339(6) Uani 1 1 d . . .
H49 H 0.5081 0.5647 0.9297 0.041 Uiso 1 1 calc R . .
C50 C 0.3967(2) 0.55844(16) 0.9535(2) 0.0407(7) Uani 1 1 d . . .
H50A H 0.4230 0.5778 1.0096 0.049 Uiso 1 1 calc R . .
H50B H 0.3987 0.5099 0.9591 0.049 Uiso 1 1 calc R . .
C51 C 0.3027(2) 0.58135(15) 0.9104(2) 0.0349(7) Uani 1 1 d . . .
H51 H 0.2695 0.5667 0.9436 0.042 Uiso 1 1 calc R . .
C52 C 0.2624(2) 0.55151(15) 0.8242(2) 0.0371(7) Uani 1 1 d . . .
H52A H 0.2017 0.5661 0.7966 0.044 Uiso 1 1 calc R . .
H52B H 0.2630 0.5029 0.8282 0.044 Uiso 1 1 calc R . .
P1 P 0.34493(4) 0.78339(3) 1.21783(3) 0.01535(13) Uani 1 1 d . . .
H1 H 0.2703(17) 0.8032(13) 1.2091(16) 0.018 Uiso 1 1 d . . .
P2 P 0.34453(4) 0.76893(3) 0.84741(4) 0.01662(13) Uani 1 1 d . . .
H2 H 0.2693(18) 0.7789(14) 0.7973(17) 0.020 Uiso 1 1 d . . .
Fe1 Fe 0.22654(2) 0.893799(17) 0.98804(2) 0.01943(10) Uani 1 1 d . . .
C61 C 0.0165(3) 0.9062(3) 0.1511(4) 0.104(2) Uani 1 1 d DU . .
H61A H 0.0160 0.9057 0.0952 0.156 Uiso 1 1 calc R . .
H61B H 0.0234 0.9515 0.1717 0.156 Uiso 1 1 calc R . .
H61C H -0.0379 0.8882 0.1496 0.156 Uiso 1 1 calc R . .
O61 O 0.17817(15) 0.89883(12) 0.23687(17) 0.0498(6) Uani 1 1 d DU . .
O62 O 0.08023(19) 0.84470(13) 0.28776(19) 0.0620(8) Uani 1 1 d DU . .
O63 O 0.10729(19) 0.79885(12) 0.17438(17) 0.0571(7) Uani 1 1 d DU . .
S61 S 0.10291(5) 0.85789(4) 0.21722(6) 0.03928(19) Uani 1 1 d DU . .
C71 C 0.1397(3) 0.7808(4) 0.5783(3) 0.068(2) Uani 0.661(5) 1 d PDU A 1
H71A H 0.1109 0.7461 0.5382 0.103 Uiso 0.661(5) 1 calc PR A 1
H71B H 0.2008 0.7696 0.6079 0.103 Uiso 0.661(5) 1 calc PR A 1
H71C H 0.1348 0.8227 0.5492 0.103 Uiso 0.661(5) 1 calc PR A 1
O71 O 0.1071(3) 0.7252(2) 0.6921(3) 0.0560(12) Uani 0.661(5) 1 d PDU A 1
O72 O 0.1351(2) 0.8399(2) 0.7068(2) 0.0522(11) Uani 0.661(5) 1 d PDU A 1
O73 O 0.0004(5) 0.7997(7) 0.6005(8) 0.0304(16) Uani 0.661(5) 1 d PDU A 1
S71 S 0.0909(3) 0.7879(3) 0.6491(3) 0.0310(7) Uani 0.661(5) 1 d PDU A 1
C76 C 0.1347(6) 0.8482(7) 0.6014(7) 0.063(3) Uani 0.339(5) 1 d PDU A 2
H76A H 0.1325 0.8895 0.6294 0.095 Uiso 0.339(5) 1 calc PR A 2
H76B H 0.1071 0.8546 0.5414 0.095 Uiso 0.339(5) 1 calc PR A 2
H76C H 0.1949 0.8352 0.6169 0.095 Uiso 0.339(5) 1 calc PR A 2
O76 O 0.1226(4) 0.7746(5) 0.7179(4) 0.050(2) Uani 0.339(5) 1 d PDU A 2
O77 O 0.0809(6) 0.7288(4) 0.5816(5) 0.062(2) Uani 0.339(5) 1 d PDU A 2
O78 O -0.0079(10) 0.8095(14) 0.6068(17) 0.036(3) Uani 0.339(5) 1 d PDU A 2
S76 S 0.0805(7) 0.7868(6) 0.6310(5) 0.0333(14) Uani 0.339(5) 1 d PDU A 2
C81 C 0.2109(3) 0.9137(3) 0.4609(4) 0.0959(18) Uani 1 1 d DU . .
H81A H 0.2495 0.9209 0.5189 0.144 Uiso 1 1 calc R . .
H81B H 0.1529 0.9292 0.4517 0.144 Uiso 1 1 calc R . .
H81C H 0.2325 0.9380 0.4250 0.144 Uiso 1 1 calc R . .
O81 O 0.2081(3) 0.8474(2) 0.4430(2) 0.1102(15) Uani 1 1 d DU . .
H81 H 0.1685 0.8403 0.3964 0.165 Uiso 1 1 calc R . .
C82 C 0.5803(2) 0.9250(2) 1.0900(2) 0.0521(9) Uani 1 1 d DU . .
H82A H 0.5519 0.9575 1.0466 0.078 Uiso 1 1 calc R . .
H82B H 0.6195 0.8980 1.0742 0.078 Uiso 1 1 calc R . .
H82C H 0.6131 0.9477 1.1422 0.078 Uiso 1 1 calc R . .
O82 O 0.51937(18) 0.88544(16) 1.0997(3) 0.0809(10) Uani 1 1 d DU . .
H82 H 0.5421 0.8634 1.1434 0.121 Uiso 1 1 calc R . .
C83A C 0.2706(10) 0.6800(6) 1.5135(10) 0.135(4) Uani 0.693(9) 1 d PDU B 1
H83A H 0.2189 0.6879 1.5245 0.202 Uiso 0.693(9) 1 calc PR B 1
H83B H 0.3070 0.6472 1.5527 0.202 Uiso 0.693(9) 1 calc PR B 1
H83C H 0.2538 0.6635 1.4569 0.202 Uiso 0.693(9) 1 calc PR B 1
O83A O 0.3169(3) 0.7391(2) 1.5228(3) 0.0676(16) Uani 0.693(9) 1 d PDU B 1
H83D H 0.2822 0.7705 1.5043 0.101 Uiso 0.693(9) 1 calc PR B 1
C83B C 0.3203(13) 0.6400(5) 1.5040(14) 0.117(6) Uani 0.307(9) 1 d PDU B 2
H83E H 0.3005 0.6096 1.5360 0.175 Uiso 0.307(9) 1 calc PR B 2
H83F H 0.3797 0.6536 1.5375 0.175 Uiso 0.307(9) 1 calc PR B 2
H83G H 0.3183 0.6180 1.4537 0.175 Uiso 0.307(9) 1 calc PR B 2
O83B O 0.2672(13) 0.6951(9) 1.4825(13) 0.132(6) Uani 0.307(9) 1 d PDU B 2
H83H H 0.2213 0.6860 1.4420 0.198 Uiso 0.307(9) 1 calc PR B 2
O90 O -0.0308(3) 0.8109(3) 0.0069(3) 0.0451(11) Uani 0.50 1 d PD . .
H90A H -0.0809(17) 0.811(4) 0.007(4) 0.068 Uiso 0.50 1 d PD . .
H90B H 0.004(3) 0.8072(14) 0.0566(14) 0.068 Uiso 0.50 1 d PD . .
 
 
_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
C1 C2 1.433(3) . ?
C1 C5 1.433(3) . ?
C1 C11 1.514(3) . ?
C1 Fe1 2.047(2) . ?
C2 C3 1.430(3) . ?
C2 C12 1.511(3) . ?
C2 Fe1 2.047(2) . ?
C3 C4 1.425(3) . ?
C3 Fe1 2.041(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.417(3) . ?
C4 Fe1 2.030(3) . ?
C4 H4 0.9500 . ?
C5 Fe1 2.036(2) . ?
C5 H5 0.9500 . ?
C6 C10 1.396(6) . ?
C6 C7 1.428(5) . ?
C6 Fe1 2.028(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.410(5) . ?
C7 Fe1 2.027(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.404(5) . ?
C8 Fe1 2.044(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.394(5) . ?
C9 Fe1 2.047(3) . ?
C9 H9 0.9500 . ?
C10 Fe1 2.037(3) . ?
C10 H10 0.9500 . ?
C11 P1 1.812(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 P2 1.819(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C16 1.543(3) . ?
C13 C14 1.547(3) . ?
C13 C15 1.554(3) . ?
C13 P1 1.834(2) . ?
C14 C17 1.532(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C19 1.535(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C21 1.540(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.527(4) . ?
C17 C22 1.530(4) . ?
C17 H17 1.0000 . ?
C18 C19 1.532(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.538(3) . ?
C19 H19 1.0000 . ?
C20 C21 1.526(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.531(4) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.537(3) . ?
C23 C25 1.547(3) . ?
C23 C26 1.548(3) . ?
C23 P1 1.843(2) . ?
C24 C27 1.532(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C29 1.535(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C31 1.532(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C32 1.529(4) . ?
C27 C28 1.531(4) . ?
C27 H27 1.0000 . ?
C28 C29 1.527(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.535(4) . ?
C29 H29 1.0000 . ?
C30 C31 1.535(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.526(4) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C36 1.541(3) . ?
C33 C34 1.544(3) . ?
C33 C35 1.550(3) . ?
C33 P2 1.838(2) . ?
C34 C37 1.537(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C39 1.542(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C41 1.537(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.525(4) . ?
C37 C42 1.530(4) . ?
C37 H37 1.0000 . ?
C38 C39 1.525(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.523(4) . ?
C39 H39 1.0000 . ?
C40 C41 1.520(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.529(4) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C45 1.538(3) . ?
C43 C44 1.548(3) . ?
C43 C46 1.554(3) . ?
C43 P2 1.827(3) . ?
C44 C47 1.538(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C49 1.535(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C51 1.534(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.522(4) . ?
C47 C52 1.536(4) . ?
C47 H47 1.0000 . ?
C48 C49 1.528(4) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.533(4) . ?
C49 H49 1.0000 . ?
C50 C51 1.535(5) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.521(5) . ?
C51 H51 1.0000 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
P1 H1 1.27(3) . ?
P2 H2 1.24(3) . ?
C61 S61 1.761(5) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
O61 S61 1.442(2) . ?
O62 S61 1.461(3) . ?
O63 S61 1.434(3) . ?
C71 S71 1.751(6) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
O71 S71 1.452(6) . ?
O72 S71 1.450(7) . ?
O73 S71 1.445(7) . ?
C76 S76 1.743(12) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
O76 S76 1.430(9) . ?
O77 S76 1.466(12) . ?
O78 S76 1.456(12) . ?
C81 O81 1.379(6) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
O81 H81 0.8400 . ?
C82 O82 1.368(4) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
O82 H82 0.8400 . ?
C83A O83A 1.406(8) . ?
C83A H83A 0.9800 . ?
C83A H83B 0.9800 . ?
C83A H83C 0.9800 . ?
O83A H83D 0.8400 . ?
C83B O83B 1.390(9) . ?
C83B H83E 0.9800 . ?
C83B H83F 0.9800 . ?
C83B H83G 0.9800 . ?
O83B H83H 0.8400 . ?
O90 H90A 0.844(10) . ?
O90 H90B 0.840(10) . ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
C2 C1 C5 107.4(2) . . ?
C2 C1 C11 124.7(2) . . ?
C5 C1 C11 127.8(2) . . ?
C2 C1 Fe1 69.52(13) . . ?
C5 C1 Fe1 69.06(13) . . ?
C11 C1 Fe1 126.05(17) . . ?
C3 C2 C1 108.1(2) . . ?
C3 C2 C12 128.1(2) . . ?
C1 C2 C12 123.8(2) . . ?
C3 C2 Fe1 69.29(14) . . ?
C1 C2 Fe1 69.51(13) . . ?
C12 C2 Fe1 126.97(17) . . ?
C4 C3 C2 107.7(2) . . ?
C4 C3 Fe1 69.12(14) . . ?
C2 C3 Fe1 69.74(14) . . ?
C4 C3 H3 126.2 . . ?
C2 C3 H3 126.2 . . ?
Fe1 C3 H3 126.6 . . ?
C5 C4 C3 108.5(2) . . ?
C5 C4 Fe1 69.83(14) . . ?
C3 C4 Fe1 69.91(14) . . ?
C5 C4 H4 125.7 . . ?
C3 C4 H4 125.7 . . ?
Fe1 C4 H4 126.1 . . ?
C4 C5 C1 108.2(2) . . ?
C4 C5 Fe1 69.38(14) . . ?
C1 C5 Fe1 69.84(13) . . ?
C4 C5 H5 125.9 . . ?
C1 C5 H5 125.9 . . ?
Fe1 C5 H5 126.5 . . ?
C10 C6 C7 108.2(3) . . ?
C10 C6 Fe1 70.3(2) . . ?
C7 C6 Fe1 69.33(17) . . ?
C10 C6 H6 125.9 . . ?
C7 C6 H6 125.9 . . ?
Fe1 C6 H6 126.1 . . ?
C8 C7 C6 106.9(3) . . ?
C8 C7 Fe1 70.38(17) . . ?
C6 C7 Fe1 69.43(18) . . ?
C8 C7 H7 126.5 . . ?
C6 C7 H7 126.5 . . ?
Fe1 C7 H7 125.3 . . ?
C9 C8 C7 107.9(3) . . ?
C9 C8 Fe1 70.06(17) . . ?
C7 C8 Fe1 69.08(17) . . ?
C9 C8 H8 126.1 . . ?
C7 C8 H8 126.1 . . ?
Fe1 C8 H8 126.4 . . ?
C10 C9 C8 108.9(3) . . ?
C10 C9 Fe1 69.65(18) . . ?
C8 C9 Fe1 69.79(17) . . ?
C10 C9 H9 125.5 . . ?
C8 C9 H9 125.5 . . ?
Fe1 C9 H9 126.6 . . ?
C9 C10 C6 108.0(3) . . ?
C9 C10 Fe1 70.45(19) . . ?
C6 C10 Fe1 69.56(19) . . ?
C9 C10 H10 126.0 . . ?
C6 C10 H10 126.0 . . ?
Fe1 C10 H10 125.6 . . ?
C1 C11 P1 113.63(16) . . ?
C1 C11 H11A 108.8 . . ?
P1 C11 H11A 108.8 . . ?
C1 C11 H11B 108.8 . . ?
P1 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C2 C12 P2 115.90(17) . . ?
C2 C12 H12A 108.3 . . ?
P2 C12 H12A 108.3 . . ?
C2 C12 H12B 108.3 . . ?
P2 C12 H12B 108.3 . . ?
H12A C12 H12B 107.4 . . ?
C16 C13 C14 110.5(2) . . ?
C16 C13 C15 108.61(19) . . ?
C14 C13 C15 108.73(19) . . ?
C16 C13 P1 114.57(16) . . ?
C14 C13 P1 107.96(16) . . ?
C15 C13 P1 106.31(16) . . ?
C17 C14 C13 109.4(2) . . ?
C17 C14 H14A 109.8 . . ?
C13 C14 H14A 109.8 . . ?
C17 C14 H14B 109.8 . . ?
C13 C14 H14B 109.8 . . ?
H14A C14 H14B 108.3 . . ?
C19 C15 C13 109.3(2) . . ?
C19 C15 H15A 109.8 . . ?
C13 C15 H15A 109.8 . . ?
C19 C15 H15B 109.8 . . ?
C13 C15 H15B 109.8 . . ?
H15A C15 H15B 108.3 . . ?
C21 C16 C13 108.78(19) . . ?
C21 C16 H16A 109.9 . . ?
C13 C16 H16A 109.9 . . ?
C21 C16 H16B 109.9 . . ?
C13 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
C18 C17 C22 109.7(2) . . ?
C18 C17 C14 109.8(2) . . ?
C22 C17 C14 109.2(2) . . ?
C18 C17 H17 109.4 . . ?
C22 C17 H17 109.4 . . ?
C14 C17 H17 109.4 . . ?
C17 C18 C19 109.5(2) . . ?
C17 C18 H18A 109.8 . . ?
C19 C18 H18A 109.8 . . ?
C17 C18 H18B 109.8 . . ?
C19 C18 H18B 109.8 . . ?
H18A C18 H18B 108.2 . . ?
C18 C19 C15 109.2(2) . . ?
C18 C19 C20 110.1(2) . . ?
C15 C19 C20 109.6(2) . . ?
C18 C19 H19 109.3 . . ?
C15 C19 H19 109.3 . . ?
C20 C19 H19 109.3 . . ?
C21 C20 C19 109.1(2) . . ?
C21 C20 H20A 109.9 . . ?
C19 C20 H20A 109.9 . . ?
C21 C20 H20B 109.9 . . ?
C19 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
C20 C21 C22 109.8(2) . . ?
C20 C21 C16 109.3(2) . . ?
C22 C21 C16 110.2(2) . . ?
C20 C21 H21 109.2 . . ?
C22 C21 H21 109.2 . . ?
C16 C21 H21 109.2 . . ?
C17 C22 C21 109.8(2) . . ?
C17 C22 H22A 109.7 . . ?
C21 C22 H22A 109.7 . . ?
C17 C22 H22B 109.7 . . ?
C21 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C24 C23 C25 109.83(19) . . ?
C24 C23 C26 109.5(2) . . ?
C25 C23 C26 108.25(19) . . ?
C24 C23 P1 111.14(16) . . ?
C25 C23 P1 109.41(16) . . ?
C26 C23 P1 108.62(16) . . ?
C27 C24 C23 109.4(2) . . ?
C27 C24 H24A 109.8 . . ?
C23 C24 H24A 109.8 . . ?
C27 C24 H24B 109.8 . . ?
C23 C24 H24B 109.8 . . ?
H24A C24 H24B 108.2 . . ?
C29 C25 C23 109.2(2) . . ?
C29 C25 H25A 109.8 . . ?
C23 C25 H25A 109.8 . . ?
C29 C25 H25B 109.8 . . ?
C23 C25 H25B 109.8 . . ?
H25A C25 H25B 108.3 . . ?
C31 C26 C23 109.3(2) . . ?
C31 C26 H26A 109.8 . . ?
C23 C26 H26A 109.8 . . ?
C31 C26 H26B 109.8 . . ?
C23 C26 H26B 109.8 . . ?
H26A C26 H26B 108.3 . . ?
C32 C27 C28 109.9(2) . . ?
C32 C27 C24 109.6(2) . . ?
C28 C27 C24 109.4(2) . . ?
C32 C27 H27 109.3 . . ?
C28 C27 H27 109.3 . . ?
C24 C27 H27 109.3 . . ?
C29 C28 C27 109.7(2) . . ?
C29 C28 H28A 109.7 . . ?
C27 C28 H28A 109.7 . . ?
C29 C28 H28B 109.7 . . ?
C27 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
C28 C29 C30 109.1(2) . . ?
C28 C29 C25 110.1(2) . . ?
C30 C29 C25 109.6(2) . . ?
C28 C29 H29 109.3 . . ?
C30 C29 H29 109.3 . . ?
C25 C29 H29 109.3 . . ?
C31 C30 C29 109.0(2) . . ?
C31 C30 H30A 109.9 . . ?
C29 C30 H30A 109.9 . . ?
C31 C30 H30B 109.9 . . ?
C29 C30 H30B 109.9 . . ?
H30A C30 H30B 108.3 . . ?
C32 C31 C26 109.7(2) . . ?
C32 C31 C30 109.8(2) . . ?
C26 C31 C30 109.8(2) . . ?
C32 C31 H31 109.2 . . ?
C26 C31 H31 109.2 . . ?
C30 C31 H31 109.2 . . ?
C31 C32 C27 109.2(2) . . ?
C31 C32 H32A 109.8 . . ?
C27 C32 H32A 109.8 . . ?
C31 C32 H32B 109.8 . . ?
C27 C32 H32B 109.8 . . ?
H32A C32 H32B 108.3 . . ?
C36 C33 C34 109.3(2) . . ?
C36 C33 C35 109.0(2) . . ?
C34 C33 C35 109.6(2) . . ?
C36 C33 P2 111.66(16) . . ?
C34 C33 P2 105.17(16) . . ?
C35 C33 P2 112.03(16) . . ?
C37 C34 C33 109.4(2) . . ?
C37 C34 H34A 109.8 . . ?
C33 C34 H34A 109.8 . . ?
C37 C34 H34B 109.8 . . ?
C33 C34 H34B 109.8 . . ?
H34A C34 H34B 108.2 . . ?
C39 C35 C33 108.7(2) . . ?
C39 C35 H35A 110.0 . . ?
C33 C35 H35A 110.0 . . ?
C39 C35 H35B 110.0 . . ?
C33 C35 H35B 110.0 . . ?
H35A C35 H35B 108.3 . . ?
C41 C36 C33 109.1(2) . . ?
C41 C36 H36A 109.9 . . ?
C33 C36 H36A 109.9 . . ?
C41 C36 H36B 109.9 . . ?
C33 C36 H36B 109.9 . . ?
H36A C36 H36B 108.3 . . ?
C38 C37 C42 110.0(2) . . ?
C38 C37 C34 109.2(2) . . ?
C42 C37 C34 109.5(2) . . ?
C38 C37 H37 109.4 . . ?
C42 C37 H37 109.4 . . ?
C34 C37 H37 109.4 . . ?
C39 C38 C37 109.6(2) . . ?
C39 C38 H38A 109.8 . . ?
C37 C38 H38A 109.8 . . ?
C39 C38 H38B 109.8 . . ?
C37 C38 H38B 109.8 . . ?
H38A C38 H38B 108.2 . . ?
C40 C39 C38 109.7(2) . . ?
C40 C39 C35 109.1(2) . . ?
C38 C39 C35 110.2(2) . . ?
C40 C39 H39 109.3 . . ?
C38 C39 H39 109.3 . . ?
C35 C39 H39 109.3 . . ?
C41 C40 C39 109.9(2) . . ?
C41 C40 H40A 109.7 . . ?
C39 C40 H40A 109.7 . . ?
C41 C40 H40B 109.7 . . ?
C39 C40 H40B 109.7 . . ?
H40A C40 H40B 108.2 . . ?
C40 C41 C42 109.5(2) . . ?
C40 C41 C36 109.9(2) . . ?
C42 C41 C36 109.5(2) . . ?
C40 C41 H41 109.3 . . ?
C42 C41 H41 109.3 . . ?
C36 C41 H41 109.3 . . ?
C41 C42 C37 109.3(2) . . ?
C41 C42 H42A 109.8 . . ?
C37 C42 H42A 109.8 . . ?
C41 C42 H42B 109.8 . . ?
C37 C42 H42B 109.8 . . ?
H42A C42 H42B 108.3 . . ?
C45 C43 C44 109.9(2) . . ?
C45 C43 C46 109.6(2) . . ?
C44 C43 C46 108.5(2) . . ?
C45 C43 P2 112.16(17) . . ?
C44 C43 P2 110.11(17) . . ?
C46 C43 P2 106.43(17) . . ?
C47 C44 C43 108.9(2) . . ?
C47 C44 H44A 109.9 . . ?
C43 C44 H44A 109.9 . . ?
C47 C44 H44B 109.9 . . ?
C43 C44 H44B 109.9 . . ?
H44A C44 H44B 108.3 . . ?
C49 C45 C43 108.9(2) . . ?
C49 C45 H45A 109.9 . . ?
C43 C45 H45A 109.9 . . ?
C49 C45 H45B 109.9 . . ?
C43 C45 H45B 109.9 . . ?
H45A C45 H45B 108.3 . . ?
C51 C46 C43 109.1(2) . . ?
C51 C46 H46A 109.9 . . ?
C43 C46 H46A 109.9 . . ?
C51 C46 H46B 109.9 . . ?
C43 C46 H46B 109.9 . . ?
H46A C46 H46B 108.3 . . ?
C48 C47 C52 109.9(3) . . ?
C48 C47 C44 110.2(2) . . ?
C52 C47 C44 109.3(2) . . ?
C48 C47 H47 109.2 . . ?
C52 C47 H47 109.2 . . ?
C44 C47 H47 109.2 . . ?
C47 C48 C49 109.2(2) . . ?
C47 C48 H48A 109.8 . . ?
C49 C48 H48A 109.8 . . ?
C47 C48 H48B 109.8 . . ?
C49 C48 H48B 109.8 . . ?
H48A C48 H48B 108.3 . . ?
C48 C49 C50 110.0(3) . . ?
C48 C49 C45 109.9(2) . . ?
C50 C49 C45 109.6(2) . . ?
C48 C49 H49 109.1 . . ?
C50 C49 H49 109.1 . . ?
C45 C49 H49 109.1 . . ?
C49 C50 C51 109.2(2) . . ?
C49 C50 H50A 109.8 . . ?
C51 C50 H50A 109.8 . . ?
C49 C50 H50B 109.8 . . ?
C51 C50 H50B 109.8 . . ?
H50A C50 H50B 108.3 . . ?
C52 C51 C46 109.9(3) . . ?
C52 C51 C50 109.8(3) . . ?
C46 C51 C50 109.3(3) . . ?
C52 C51 H51 109.3 . . ?
C46 C51 H51 109.3 . . ?
C50 C51 H51 109.3 . . ?
C51 C52 C47 109.3(2) . . ?
C51 C52 H52A 109.8 . . ?
C47 C52 H52A 109.8 . . ?
C51 C52 H52B 109.8 . . ?
C47 C52 H52B 109.8 . . ?
H52A C52 H52B 108.3 . . ?
C11 P1 C13 110.10(11) . . ?
C11 P1 C23 110.08(11) . . ?
C13 P1 C23 118.52(11) . . ?
C11 P1 H1 109.4(12) . . ?
C13 P1 H1 103.1(12) . . ?
C23 P1 H1 105.0(12) . . ?
C12 P2 C43 111.23(12) . . ?
C12 P2 C33 107.68(11) . . ?
C43 P2 C33 119.01(11) . . ?
C12 P2 H2 109.8(12) . . ?
C43 P2 H2 103.6(13) . . ?
C33 P2 H2 105.0(13) . . ?
C7 Fe1 C6 41.25(15) . . ?
C7 Fe1 C4 147.28(13) . . ?
C6 Fe1 C4 169.68(14) . . ?
C7 Fe1 C5 171.65(13) . . ?
C6 Fe1 C5 131.15(13) . . ?
C4 Fe1 C5 40.78(10) . . ?
C7 Fe1 C10 68.55(16) . . ?
C6 Fe1 C10 40.18(16) . . ?
C4 Fe1 C10 130.66(15) . . ?
C5 Fe1 C10 107.54(13) . . ?
C7 Fe1 C3 116.15(13) . . ?
C6 Fe1 C3 148.68(14) . . ?
C4 Fe1 C3 40.97(9) . . ?
C5 Fe1 C3 68.91(10) . . ?
C10 Fe1 C3 170.33(15) . . ?
C7 Fe1 C8 40.54(13) . . ?
C6 Fe1 C8 68.14(13) . . ?
C4 Fe1 C8 115.22(12) . . ?
C5 Fe1 C8 145.92(11) . . ?
C10 Fe1 C8 67.81(14) . . ?
C3 Fe1 C8 109.72(12) . . ?
C7 Fe1 C1 132.85(12) . . ?
C6 Fe1 C1 108.84(12) . . ?
C4 Fe1 C1 69.00(10) . . ?
C5 Fe1 C1 41.10(9) . . ?
C10 Fe1 C1 114.60(12) . . ?
C3 Fe1 C1 69.10(10) . . ?
C8 Fe1 C1 172.63(11) . . ?
C7 Fe1 C9 67.89(14) . . ?
C6 Fe1 C9 67.28(16) . . ?
C4 Fe1 C9 108.47(13) . . ?
C5 Fe1 C9 114.25(12) . . ?
C10 Fe1 C9 39.90(15) . . ?
C3 Fe1 C9 132.37(14) . . ?
C8 Fe1 C9 40.15(13) . . ?
C1 Fe1 C9 145.86(12) . . ?
C7 Fe1 C2 110.08(12) . . ?
C6 Fe1 C2 116.60(13) . . ?
C4 Fe1 C2 68.87(10) . . ?
C5 Fe1 C2 68.91(9) . . ?
C10 Fe1 C2 147.29(13) . . ?
C3 Fe1 C2 40.97(9) . . ?
C8 Fe1 C2 133.54(12) . . ?
C1 Fe1 C2 40.97(9) . . ?
C9 Fe1 C2 172.19(13) . . ?
S61 C61 H61A 109.5 . . ?
S61 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
S61 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O63 S61 O61 112.63(15) . . ?
O63 S61 O62 112.24(15) . . ?
O61 S61 O62 113.85(17) . . ?
O63 S61 C61 108.7(3) . . ?
O61 S61 C61 105.0(2) . . ?
O62 S61 C61 103.7(2) . . ?
O73 S71 O72 115.2(7) . . ?
O73 S71 O71 113.0(7) . . ?
O72 S71 O71 109.6(4) . . ?
O73 S71 C71 106.1(6) . . ?
O72 S71 C71 107.6(4) . . ?
O71 S71 C71 104.6(5) . . ?
S76 C76 H76A 109.5 . . ?
S76 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
S76 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
O76 S76 O78 112.7(14) . . ?
O76 S76 O77 112.1(9) . . ?
O78 S76 O77 109.1(13) . . ?
O76 S76 C76 110.2(8) . . ?
O78 S76 C76 106.5(14) . . ?
O77 S76 C76 105.8(9) . . ?
O81 C81 H81A 109.5 . . ?
O81 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
O81 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C81 O81 H81 109.5 . . ?
O82 C82 H82A 109.5 . . ?
O82 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
O82 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C82 O82 H82 109.5 . . ?
O83B C83B H83E 109.5 . . ?
O83B C83B H83F 109.5 . . ?
H83E C83B H83F 109.5 . . ?
O83B C83B H83G 109.5 . . ?
H83E C83B H83G 109.5 . . ?
H83F C83B H83G 109.5 . . ?
C83B O83B H83H 109.5 . . ?
H90A O90 H90B 106.5(17) . . ?
 
_diffrn_measured_fraction_theta_max    0.998
_diffrn_reflns_theta_full              27.48
_diffrn_measured_fraction_theta_full   0.998
_refine_diff_density_max    1.729
_refine_diff_density_min   -0.836
_refine_diff_density_rms    0.074
