# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5a
_database_code_depnum_ccdc_archive 'CCDC 1415233'
_audit_update_record             
;
2015-11-06 deposited with the CCDC.
2015-11-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46.50 H56 Cl3 F6 Fe2 N2 O3 P S2'
_chemical_formula_weight         1118.07

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'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 '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                   13.3872(4)
_cell_length_b                   17.0602(6)
_cell_length_c                   22.4013(7)
_cell_angle_alpha                85.1417(15)
_cell_angle_beta                 89.6624(15)
_cell_angle_gamma                75.2148(15)
_cell_volume                     4928.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2308
_exptl_absorpt_coefficient_mu    0.934
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.7543
_exptl_absorpt_correction_T_max  0.9043
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            88123
_diffrn_reflns_av_R_equivalents  0.0960
_diffrn_reflns_av_sigmaI/netI    0.0860
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         25.00
_reflns_number_total             17282
_reflns_number_gt                11652
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0808P)²+16.1051P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         17282
_refine_ls_number_parameters     1185
_refine_ls_number_restraints     114
_refine_ls_R_factor_all          0.1153
_refine_ls_R_factor_gt           0.0685
_refine_ls_wR_factor_ref         0.1798
_refine_ls_wR_factor_gt          0.1623
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.026
_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
Fe1 Fe 0.33607(5) -0.25350(4) 0.25011(3) 0.02027(19) Uani 1 1 d . . .
Fe2 Fe 0.25893(6) -0.19679(4) 0.14423(3) 0.02126(19) Uani 1 1 d . . .
Fe3 Fe 0.15232(5) 1.31010(4) 0.25304(3) 0.01981(18) Uani 1 1 d . . .
Fe4 Fe 0.22022(6) 1.28085(4) 0.14620(3) 0.02014(18) Uani 1 1 d . . .
S1 S 0.38959(10) -0.16635(8) 0.18779(6) 0.0259(3) Uani 1 1 d . . .
S2 S 0.21796(10) -0.29509(8) 0.20192(6) 0.0233(3) Uani 1 1 d . . .
S3 S 0.09411(10) 1.23815(8) 0.19045(6) 0.0235(3) Uani 1 1 d . . .
S4 S 0.26594(10) 1.36451(7) 0.20437(6) 0.0225(3) Uani 1 1 d . . .
O1 O 0.2268(3) -0.1643(2) 0.27880(15) 0.0228(8) Uani 1 1 d . . .
O2 O 0.1598(3) -0.1155(2) 0.18729(15) 0.0216(8) Uani 1 1 d . . .
O3 O -0.2663(3) 0.1737(2) 0.28017(17) 0.0350(10) Uani 1 1 d . . .
O4 O 0.2637(3) 1.2140(2) 0.28037(15) 0.0241(8) Uani 1 1 d . . .
O5 O 0.3233(3) 1.18927(19) 0.18779(15) 0.0209(8) Uani 1 1 d . . .
O6 O 0.7600(3) 0.8787(2) 0.27518(17) 0.0348(10) Uani 1 1 d . . .
N1 N -0.1702(3) 0.0934(3) 0.3572(2) 0.0294(11) Uani 1 1 d . . .
H1A H -0.1654 0.0866 0.3965 0.035 Uiso 1 1 calc R . .
N2 N -0.3279(3) 0.1764(3) 0.3751(2) 0.0300(11) Uani 1 1 d . . .
H2A H -0.3119 0.1653 0.4135 0.036 Uiso 1 1 calc R . .
N3 N 0.6679(3) 0.9379(3) 0.3528(2) 0.0313(11) Uani 1 1 d . . .
H3A H 0.6658 0.9347 0.3922 0.038 Uiso 1 1 calc R . .
N4 N 0.8280(3) 0.8527(3) 0.3697(2) 0.0284(11) Uani 1 1 d . . .
H4A H 0.8149 0.8560 0.4081 0.034 Uiso 1 1 calc R . .
C1 C 0.3997(3) -0.2789(2) 0.33828(17) 0.0348(15) Uani 1 1 d G . .
C2 C 0.4800(3) -0.2745(2) 0.29747(19) 0.0356(15) Uani 1 1 d G . .
C3 C 0.4859(3) -0.3350(2) 0.25682(18) 0.0300(13) Uani 1 1 d G . .
C4 C 0.4091(3) -0.3768(2) 0.27250(17) 0.0271(13) Uani 1 1 d G . .
C5 C 0.3558(3) -0.3422(2) 0.32284(17) 0.0309(14) Uani 1 1 d G . .
C6 C 0.3681(6) -0.2270(4) 0.3891(3) 0.063(2) Uani 1 1 d . . .
H6A H 0.4094 -0.2523 0.4249 0.095 Uiso 1 1 calc R . .
H6B H 0.2948 -0.2215 0.3973 0.095 Uiso 1 1 calc R . .
H6C H 0.3795 -0.1730 0.3785 0.095 Uiso 1 1 calc R . .
C7 C 0.5531(6) -0.2215(4) 0.3005(4) 0.066(2) Uani 1 1 d . . .
H7A H 0.6119 -0.2494 0.3268 0.100 Uiso 1 1 calc R . .
H7B H 0.5173 -0.1702 0.3164 0.100 Uiso 1 1 calc R . .
H7C H 0.5779 -0.2102 0.2602 0.100 Uiso 1 1 calc R . .
C8 C 0.5642(5) -0.3555(4) 0.2086(3) 0.0492(18) Uani 1 1 d . . .
H8A H 0.6263 -0.3948 0.2255 0.074 Uiso 1 1 calc R . .
H8B H 0.5825 -0.3059 0.1922 0.074 Uiso 1 1 calc R . .
H8C H 0.5352 -0.3791 0.1766 0.074 Uiso 1 1 calc R . .
C9 C 0.3980(5) -0.4520(3) 0.2468(3) 0.0447(17) Uani 1 1 d . . .
H9A H 0.4442 -0.4997 0.2684 0.067 Uiso 1 1 calc R . .
H9B H 0.4160 -0.4499 0.2043 0.067 Uiso 1 1 calc R . .
H9C H 0.3264 -0.4558 0.2508 0.067 Uiso 1 1 calc R . .
C10 C 0.2711(5) -0.3683(4) 0.3557(3) 0.055(2) Uani 1 1 d . . .
H10A H 0.3007 -0.4103 0.3879 0.082 Uiso 1 1 calc R . .
H10B H 0.2311 -0.3903 0.3279 0.082 Uiso 1 1 calc R . .
H10C H 0.2256 -0.3214 0.3730 0.082 Uiso 1 1 calc R . .
C11 C 0.2762(4) -0.2714(2) 0.0730(2) 0.0439(17) Uani 1 1 d G . .
C12 C 0.1762(3) -0.2176(3) 0.0701(2) 0.0436(17) Uani 1 1 d G . .
C13 C 0.1874(3) -0.1370(3) 0.06269(19) 0.0354(15) Uani 1 1 d G . .
C14 C 0.2943(3) -0.1411(2) 0.06099(19) 0.0320(14) Uani 1 1 d G . .
C15 C 0.3492(3) -0.2242(2) 0.06734(19) 0.0390(16) Uani 1 1 d G . .
C16 C 0.3015(8) -0.3635(4) 0.0750(3) 0.081(3) Uani 1 1 d . . .
H16A H 0.3051 -0.3802 0.0341 0.121 Uiso 1 1 calc R . .
H16B H 0.2475 -0.3830 0.0968 0.121 Uiso 1 1 calc R . .
H16C H 0.3682 -0.3869 0.0955 0.121 Uiso 1 1 calc R . .
C17 C 0.0771(6) -0.2417(6) 0.0717(3) 0.076(3) Uani 1 1 d . . .
H17A H 0.0563 -0.2480 0.0308 0.115 Uiso 1 1 calc R . .
H17B H 0.0236 -0.1996 0.0890 0.115 Uiso 1 1 calc R . .
H17C H 0.0860 -0.2934 0.0962 0.115 Uiso 1 1 calc R . .
C18 C 0.1014(5) -0.0605(5) 0.0573(3) 0.057(2) Uani 1 1 d . . .
H18A H 0.0818 -0.0453 0.0150 0.086 Uiso 1 1 calc R . .
H18B H 0.1245 -0.0166 0.0737 0.086 Uiso 1 1 calc R . .
H18C H 0.0416 -0.0697 0.0796 0.086 Uiso 1 1 calc R . .
C19 C 0.3401(6) -0.0704(4) 0.0494(3) 0.057(2) Uani 1 1 d . . .
H19A H 0.3471 -0.0595 0.0061 0.085 Uiso 1 1 calc R . .
H19B H 0.4083 -0.0829 0.0689 0.085 Uiso 1 1 calc R . .
H19C H 0.2950 -0.0224 0.0655 0.085 Uiso 1 1 calc R . .
C20 C 0.4646(5) -0.2557(5) 0.0633(3) 0.062(2) Uani 1 1 d . . .
H20A H 0.4836 -0.2624 0.0214 0.093 Uiso 1 1 calc R . .
H20B H 0.4871 -0.3083 0.0870 0.093 Uiso 1 1 calc R . .
H20C H 0.4984 -0.2168 0.0790 0.093 Uiso 1 1 calc R . .
C21 C 0.3570(5) -0.0642(3) 0.2126(3) 0.0371(15) Uani 1 1 d . . .
H21A H 0.4178 -0.0542 0.2315 0.056 Uiso 1 1 calc R . .
H21B H 0.3010 -0.0591 0.2416 0.056 Uiso 1 1 calc R . .
H21C H 0.3345 -0.0244 0.1780 0.056 Uiso 1 1 calc R . .
C23 C 0.0892(4) -0.2643(3) 0.2331(3) 0.0326(14) Uani 1 1 d . . .
H23A H 0.0408 -0.2845 0.2098 0.049 Uiso 1 1 calc R . .
H23B H 0.0668 -0.2048 0.2314 0.049 Uiso 1 1 calc R . .
H23C H 0.0908 -0.2870 0.2749 0.049 Uiso 1 1 calc R . .
C25 C 0.1604(4) -0.1156(3) 0.2439(2) 0.0206(11) Uani 1 1 d . . .
C26 C 0.0760(4) -0.0569(3) 0.2715(2) 0.0206(11) Uani 1 1 d . . .
C27 C -0.0154(4) -0.0210(3) 0.2401(2) 0.0234(12) Uani 1 1 d . . .
H27A H -0.0216 -0.0309 0.1994 0.028 Uiso 1 1 calc R . .
C28 C -0.0976(4) 0.0291(3) 0.2671(2) 0.0280(13) Uani 1 1 d . . .
H28A H -0.1606 0.0517 0.2455 0.034 Uiso 1 1 calc R . .
C29 C -0.0882(4) 0.0462(3) 0.3257(2) 0.0237(12) Uani 1 1 d . . .
C30 C 0.0043(4) 0.0130(3) 0.3570(2) 0.0244(12) Uani 1 1 d . . .
H30A H 0.0121 0.0263 0.3967 0.029 Uiso 1 1 calc R . .
C31 C 0.0848(4) -0.0392(3) 0.3302(2) 0.0253(12) Uani 1 1 d . . .
H31A H 0.1470 -0.0633 0.3523 0.030 Uiso 1 1 calc R . .
C32 C -0.2566(4) 0.1489(3) 0.3334(3) 0.0246(12) Uani 1 1 d . . .
C33 C -0.4320(4) 0.2247(3) 0.3563(3) 0.0295(13) Uani 1 1 d . . .
H33A H -0.4801 0.1890 0.3594 0.035 Uiso 1 1 calc R . .
H33B H -0.4306 0.2454 0.3137 0.035 Uiso 1 1 calc R . .
C34 C -0.4725(4) 0.2960(3) 0.3935(2) 0.0251(12) Uani 1 1 d . . .
C35 C -0.5392(4) 0.2892(3) 0.4411(2) 0.0272(13) Uani 1 1 d . . .
C36 C -0.5658(5) 0.2152(4) 0.4618(3) 0.0413(16) Uani 1 1 d . . .
H36A H -0.5361 0.1668 0.4432 0.050 Uiso 1 1 calc R . .
C37 C -0.6322(6) 0.2133(4) 0.5070(3) 0.0531(19) Uani 1 1 d . . .
H37A H -0.6467 0.1631 0.5202 0.064 Uiso 1 1 calc R . .
C38 C -0.6806(6) 0.2834(5) 0.5353(3) 0.0525(19) Uani 1 1 d . . .
H38A H -0.7290 0.2806 0.5661 0.063 Uiso 1 1 calc R . .
C39 C -0.6579(5) 0.3545(4) 0.5186(3) 0.0394(15) Uani 1 1 d . . .
H39A H -0.6901 0.4016 0.5381 0.047 Uiso 1 1 calc R . .
C40 C -0.5860(4) 0.3604(3) 0.4718(2) 0.0290(13) Uani 1 1 d . . .
C41 C -0.5605(4) 0.4326(3) 0.4549(2) 0.0292(13) Uani 1 1 d . . .
H41A H -0.5930 0.4798 0.4742 0.035 Uiso 1 1 calc R . .
C42 C -0.4892(4) 0.4386(3) 0.4108(2) 0.0285(13) Uani 1 1 d . . .
C43 C -0.4577(5) 0.5118(3) 0.3966(3) 0.0339(14) Uani 1 1 d . . .
H43A H -0.4869 0.5581 0.4175 0.041 Uiso 1 1 calc R . .
C44 C -0.3881(5) 0.5164(4) 0.3544(3) 0.0395(15) Uani 1 1 d . . .
H44A H -0.3671 0.5653 0.3462 0.047 Uiso 1 1 calc R . .
C45 C -0.3459(5) 0.4483(4) 0.3220(3) 0.0396(16) Uani 1 1 d . . .
H45A H -0.2975 0.4526 0.2915 0.048 Uiso 1 1 calc R . .
C46 C -0.3725(4) 0.3777(4) 0.3332(3) 0.0320(14) Uani 1 1 d . . .
H46A H -0.3430 0.3332 0.3104 0.038 Uiso 1 1 calc R . .
C47 C -0.4445(4) 0.3688(3) 0.3787(2) 0.0256(12) Uani 1 1 d . . .
C51 C 0.0994(3) 1.3156(2) 0.34266(17) 0.0329(14) Uani 1 1 d G . .
C52 C 0.0157(3) 1.3160(2) 0.30361(18) 0.0334(14) Uani 1 1 d G . .
C53 C 0.0018(3) 1.3852(2) 0.26132(17) 0.0295(13) Uani 1 1 d G . .
C54 C 0.0770(3) 1.4276(2) 0.27423(17) 0.0257(12) Uani 1 1 d G . .
C55 C 0.1373(3) 1.3846(2) 0.32450(16) 0.0278(13) Uani 1 1 d G . .
C56 C 0.1402(6) 1.2551(4) 0.3945(3) 0.057(2) Uani 1 1 d . . .
H56A H 0.1019 1.2724 0.4306 0.086 Uiso 1 1 calc R . .
H56B H 0.2136 1.2514 0.4009 0.086 Uiso 1 1 calc R . .
H56C H 0.1317 1.2017 0.3860 0.086 Uiso 1 1 calc R . .
C57 C -0.0517(5) 1.2585(4) 0.3106(3) 0.054(2) Uani 1 1 d . . .
H57A H -0.1084 1.2794 0.3375 0.081 Uiso 1 1 calc R . .
H57B H -0.0109 1.2051 0.3276 0.081 Uiso 1 1 calc R . .
H57C H -0.0800 1.2530 0.2714 0.081 Uiso 1 1 calc R . .
C58 C -0.0815(5) 1.4109(4) 0.2144(3) 0.0473(18) Uani 1 1 d . . .
H58A H -0.1430 1.4461 0.2311 0.071 Uiso 1 1 calc R . .
H58B H -0.0986 1.3627 0.2009 0.071 Uiso 1 1 calc R . .
H58C H -0.0575 1.4409 0.1803 0.071 Uiso 1 1 calc R . .
C59 C 0.0811(5) 1.5088(3) 0.2461(3) 0.0391(16) Uani 1 1 d . . .
H59A H 0.0358 1.5514 0.2677 0.059 Uiso 1 1 calc R . .
H59B H 0.0581 1.5145 0.2042 0.059 Uiso 1 1 calc R . .
H59C H 0.1522 1.5141 0.2480 0.059 Uiso 1 1 calc R . .
C60 C 0.2227(5) 1.4080(4) 0.3548(3) 0.0466(17) Uani 1 1 d . . .
H60A H 0.1944 1.4433 0.3864 0.070 Uiso 1 1 calc R . .
H60B H 0.2578 1.4372 0.3255 0.070 Uiso 1 1 calc R . .
H60C H 0.2723 1.3590 0.3725 0.070 Uiso 1 1 calc R . .
C61 C 0.1922(3) 1.3736(2) 0.07457(18) 0.0314(14) Uani 1 1 d G . .
C62 C 0.1240(3) 1.3227(2) 0.06936(18) 0.0317(14) Uani 1 1 d G . .
C63 C 0.1849(3) 1.2423(2) 0.06357(18) 0.0281(13) Uani 1 1 d G . .
C64 C 0.2907(3) 1.2434(2) 0.06519(17) 0.0303(14) Uani 1 1 d G . .
C65 C 0.2952(3) 1.3246(2) 0.07199(18) 0.0307(13) Uani 1 1 d G . .
C66 C 0.1607(6) 1.4645(4) 0.0761(3) 0.0508(19) Uani 1 1 d . . .
H66A H 0.1539 1.4904 0.0351 0.076 Uiso 1 1 calc R . .
H66B H 0.2133 1.4819 0.0981 0.076 Uiso 1 1 calc R . .
H66C H 0.0942 1.4805 0.0962 0.076 Uiso 1 1 calc R . .
C67 C 0.0094(5) 1.3516(4) 0.0626(3) 0.0432(16) Uani 1 1 d . . .
H67A H -0.0092 1.3665 0.0202 0.065 Uiso 1 1 calc R . .
H67B H -0.0158 1.3992 0.0853 0.065 Uiso 1 1 calc R . .
H67C H -0.0220 1.3081 0.0779 0.065 Uiso 1 1 calc R . .
C68 C 0.1469(5) 1.1700(4) 0.0533(3) 0.0433(16) Uani 1 1 d . . .
H68A H 0.1371 1.1678 0.0102 0.065 Uiso 1 1 calc R . .
H68B H 0.0809 1.1738 0.0736 0.065 Uiso 1 1 calc R . .
H68C H 0.1976 1.1206 0.0694 0.065 Uiso 1 1 calc R . .
C69 C 0.3801(5) 1.1714(4) 0.0598(3) 0.0428(16) Uani 1 1 d . . .
H69A H 0.3982 1.1671 0.0175 0.064 Uiso 1 1 calc R . .
H69B H 0.3613 1.1219 0.0758 0.064 Uiso 1 1 calc R . .
H69C H 0.4394 1.1778 0.0824 0.064 Uiso 1 1 calc R . .
C70 C 0.3912(5) 1.3548(4) 0.0725(3) 0.0485(18) Uani 1 1 d . . .
H70A H 0.4076 1.3712 0.0314 0.073 Uiso 1 1 calc R . .
H70B H 0.4489 1.3113 0.0899 0.073 Uiso 1 1 calc R . .
H70C H 0.3798 1.4016 0.0966 0.073 Uiso 1 1 calc R . .
C71 C 0.1294(5) 1.1300(3) 0.2146(3) 0.0343(14) Uani 1 1 d . . .
H71A H 0.1021 1.1004 0.1856 0.052 Uiso 1 1 calc R . .
H71B H 0.1003 1.1211 0.2540 0.052 Uiso 1 1 calc R . .
H71C H 0.2049 1.1101 0.2170 0.052 Uiso 1 1 calc R . .
C73 C 0.3970(4) 1.3251(3) 0.2347(3) 0.0315(13) Uani 1 1 d . . .
H73A H 0.4439 1.3511 0.2116 0.047 Uiso 1 1 calc R . .
H73B H 0.4188 1.2661 0.2320 0.047 Uiso 1 1 calc R . .
H73C H 0.3986 1.3368 0.2767 0.047 Uiso 1 1 calc R . .
C75 C 0.3273(4) 1.1755(3) 0.2444(2) 0.0237(12) Uani 1 1 d . . .
C76 C 0.4147(4) 1.1087(3) 0.2707(2) 0.0202(11) Uani 1 1 d . . .
C77 C 0.5020(4) 1.0805(3) 0.2377(2) 0.0242(12) Uani 1 1 d . . .
H77A H 0.5039 1.1007 0.1970 0.029 Uiso 1 1 calc R . .
C78 C 0.5870(4) 1.0231(3) 0.2631(2) 0.0266(13) Uani 1 1 d . . .
H78A H 0.6473 1.0050 0.2403 0.032 Uiso 1 1 calc R . .
C79 C 0.5831(4) 0.9925(3) 0.3220(2) 0.0246(12) Uani 1 1 d . . .
C80 C 0.4943(4) 1.0196(3) 0.3550(2) 0.0290(13) Uani 1 1 d . . .
H80A H 0.4911 0.9979 0.3953 0.035 Uiso 1 1 calc R . .
C81 C 0.4111(4) 1.0776(3) 0.3295(2) 0.0251(12) Uani 1 1 d . . .
H81A H 0.3511 1.0964 0.3524 0.030 Uiso 1 1 calc R . .
C82 C 0.7532(4) 0.8896(3) 0.3284(2) 0.0245(12) Uani 1 1 d . . .
C83 C 0.9286(4) 0.8081(3) 0.3514(3) 0.0316(14) Uani 1 1 d . . .
H83A H 0.9778 0.8423 0.3540 0.038 Uiso 1 1 calc R . .
H83B H 0.9244 0.7967 0.3090 0.038 Uiso 1 1 calc R . .
C84 C 0.9699(4) 0.7284(3) 0.3893(2) 0.0250(12) Uani 1 1 d . . .
C85 C 1.0392(4) 0.7227(3) 0.4371(2) 0.0246(12) Uani 1 1 d . . .
C86 C 1.0699(5) 0.7913(4) 0.4563(3) 0.0382(15) Uani 1 1 d . . .
H86A H 1.0407 0.8439 0.4370 0.046 Uiso 1 1 calc R . .
C87 C 1.1393(6) 0.7826(4) 0.5012(3) 0.0510(18) Uani 1 1 d . . .
H87A H 1.1572 0.8294 0.5132 0.061 Uiso 1 1 calc R . .
C88 C 1.1860(5) 0.7058(4) 0.5308(3) 0.0485(18) Uani 1 1 d . . .
H88A H 1.2363 0.7010 0.5616 0.058 Uiso 1 1 calc R . .
C89 C 1.1592(5) 0.6398(4) 0.5155(3) 0.0367(15) Uani 1 1 d . . .
H89A H 1.1906 0.5883 0.5358 0.044 Uiso 1 1 calc R . .
C90 C 1.0841(4) 0.6454(3) 0.4692(2) 0.0275(13) Uani 1 1 d . . .
C91 C 1.0550(4) 0.5776(3) 0.4536(2) 0.0284(13) Uani 1 1 d . . .
H91A H 1.0858 0.5262 0.4742 0.034 Uiso 1 1 calc R . .
C92 C 0.9821(4) 0.5827(3) 0.4086(2) 0.0269(13) Uani 1 1 d . . .
C93 C 0.9475(5) 0.5136(3) 0.3949(3) 0.0334(14) Uani 1 1 d . . .
H93A H 0.9751 0.4628 0.4172 0.040 Uiso 1 1 calc R . .
C94 C 0.8775(5) 0.5187(4) 0.3517(3) 0.0416(16) Uani 1 1 d . . .
H94A H 0.8552 0.4720 0.3437 0.050 Uiso 1 1 calc R . .
C95 C 0.8367(5) 0.5933(4) 0.3182(3) 0.0413(16) Uani 1 1 d . . .
H95A H 0.7875 0.5962 0.2871 0.050 Uiso 1 1 calc R . .
C96 C 0.8657(4) 0.6609(4) 0.3289(3) 0.0329(14) Uani 1 1 d . . .
H96A H 0.8374 0.7104 0.3052 0.039 Uiso 1 1 calc R . .
C97 C 0.9387(4) 0.6590(3) 0.3757(2) 0.0251(12) Uani 1 1 d . . .
C100 C -0.2710(6) -0.1067(5) 0.1311(3) 0.064(2) Uani 1 1 d . . .
H10D H -0.2519 -0.1607 0.1149 0.077 Uiso 1 1 calc R . .
H10E H -0.2686 -0.1152 0.1753 0.077 Uiso 1 1 calc R . .
C101 C -0.3184(7) 0.4433(5) 0.1063(3) 0.073(2) Uani 1 1 d . . .
H10F H -0.2840 0.4858 0.1157 0.087 Uiso 1 1 calc R . .
H10G H -0.2676 0.4019 0.0858 0.087 Uiso 1 1 calc R . .
C102 C 0.2489(7) -0.1727(7) -0.1403(4) 0.092(3) Uani 1 1 d . . .
H10H H 0.2639 -0.2090 -0.1732 0.110 Uiso 1 1 calc R . .
H10I H 0.2536 -0.1180 -0.1566 0.110 Uiso 1 1 calc R . .
P1 P -0.25113(14) -0.00559(10) 0.51836(7) 0.0405(4) Uani 1 1 d . . .
F1 F -0.2995(6) 0.0700(5) 0.5440(5) 0.213(5) Uani 1 1 d U . .
F2 F -0.2960(8) 0.0223(5) 0.4554(3) 0.177(4) Uani 1 1 d . . .
F3 F -0.2041(5) -0.0924(4) 0.4908(3) 0.122(2) Uani 1 1 d . . .
F4 F -0.1955(5) -0.0519(4) 0.5751(3) 0.133(2) Uani 1 1 d . . .
F5 F -0.3484(4) -0.0381(4) 0.5311(3) 0.119(2) Uani 1 1 d . . .
F6 F -0.1517(5) 0.0212(4) 0.5046(4) 0.164(4) Uani 1 1 d . . .
P2 P 0.82369(13) -0.35360(11) 0.11313(8) 0.0420(4) Uani 1 1 d U . .
F11 F 0.8549(4) -0.2871(3) 0.06883(19) 0.0720(13) Uani 1 1 d U A .
F12 F 0.7912(4) -0.4201(3) 0.1580(2) 0.0737(13) Uani 1 1 d U A .
F13 F 0.8795(14) -0.4159(7) 0.0705(7) 0.098(5) Uani 0.585(16) 1 d PU A 1
F14 F 0.7663(16) -0.2911(6) 0.1570(7) 0.092(5) Uani 0.585(16) 1 d PU A 1
F15 F 0.9257(12) -0.3674(13) 0.1483(7) 0.106(5) Uani 0.585(16) 1 d PU A 1
F16 F 0.7187(10) -0.3428(12) 0.0775(6) 0.094(4) Uani 0.585(16) 1 d PU A 1
F13' F 0.9376(13) -0.4061(14) 0.1181(13) 0.106(7) Uani 0.415(16) 1 d PU A 2
F14' F 0.7150(11) -0.2977(12) 0.1031(12) 0.090(6) Uani 0.415(16) 1 d PU A 2
F15' F 0.845(2) -0.3032(11) 0.1657(6) 0.089(5) Uani 0.415(16) 1 d PU A 2
F16' F 0.810(2) -0.4041(12) 0.0605(6) 0.087(6) Uani 0.415(16) 1 d PU A 2
Cl1 Cl -0.18307(19) -0.05108(19) 0.10679(12) 0.0955(8) Uani 1 1 d . . .
Cl2 Cl -0.39520(18) -0.05490(19) 0.10695(11) 0.0964(8) Uani 1 1 d . . .
Cl3 Cl -0.3510(2) 0.39795(19) 0.17281(11) 0.0992(8) Uani 1 1 d . . .
Cl4 Cl -0.4160(2) 0.48527(16) 0.05943(12) 0.0967(8) Uani 1 1 d . . .
Cl5 Cl 0.1271(3) -0.1666(4) -0.1169(3) 0.237(3) Uani 1 1 d . . .
Cl6 Cl 0.3367(2) -0.2071(3) -0.08695(15) 0.1476(15) Uani 1 1 d . . .


_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 O1 1.972(3) . ?
Fe1 C5 2.097(4) . ?
Fe1 C4 2.100(4) . ?
Fe1 C1 2.121(4) . ?
Fe1 C3 2.126(4) . ?
Fe1 C2 2.139(4) . ?
Fe1 S1 2.2031(15) . ?
Fe1 S2 2.2115(15) . ?
Fe1 Fe2 2.5996(10) . ?
Fe2 O2 1.972(3) . ?
Fe2 C11 2.101(4) . ?
Fe2 C12 2.106(4) . ?
Fe2 C15 2.114(4) . ?
Fe2 C13 2.122(4) . ?
Fe2 C14 2.127(4) . ?
Fe2 S1 2.2025(16) . ?
Fe2 S2 2.2085(15) . ?
Fe3 O4 1.969(3) . ?
Fe3 C54 2.094(4) . ?
Fe3 C55 2.104(4) . ?
Fe3 C53 2.110(4) . ?
Fe3 C51 2.127(4) . ?
Fe3 C52 2.130(4) . ?
Fe3 S3 2.2072(15) . ?
Fe3 S4 2.2122(15) . ?
Fe3 Fe4 2.5977(10) . ?
Fe4 O5 1.970(3) . ?
Fe4 C64 2.112(4) . ?
Fe4 C63 2.112(4) . ?
Fe4 C65 2.116(4) . ?
Fe4 C62 2.117(4) . ?
Fe4 C61 2.119(4) . ?
Fe4 S3 2.2021(15) . ?
Fe4 S4 2.2091(15) . ?
S1 C21 1.818(5) . ?
S2 C23 1.822(5) . ?
S3 C71 1.819(5) . ?
S4 C73 1.823(5) . ?
O1 C25 1.270(6) . ?
O2 C25 1.268(6) . ?
O3 C32 1.226(6) . ?
O4 C75 1.265(6) . ?
O5 C75 1.270(6) . ?
O6 C82 1.221(6) . ?
N1 C32 1.372(7) . ?
N1 C29 1.409(6) . ?
N2 C32 1.357(7) . ?
N2 C33 1.471(7) . ?
N3 C82 1.368(7) . ?
N3 C79 1.412(6) . ?
N4 C82 1.359(7) . ?
N4 C83 1.445(7) . ?
C1 C5 1.420(3) . ?
C1 C2 1.420(3) . ?
C1 C6 1.495(7) . ?
C2 C3 1.420(3) . ?
C2 C7 1.497(8) . ?
C3 C4 1.420(3) . ?
C3 C8 1.501(7) . ?
C4 C5 1.420(3) . ?
C4 C9 1.491(7) . ?
C5 C10 1.490(7) . ?
C11 C12 1.416(3) . ?
C11 C15 1.416(3) . ?
C11 C16 1.517(8) . ?
C12 C13 1.416(3) . ?
C12 C17 1.485(8) . ?
C13 C14 1.416(3) . ?
C13 C18 1.501(7) . ?
C14 C15 1.416(3) . ?
C14 C19 1.490(8) . ?
C15 C20 1.506(7) . ?
C25 C26 1.477(7) . ?
C26 C31 1.385(7) . ?
C26 C27 1.387(7) . ?
C27 C28 1.381(7) . ?
C28 C29 1.382(7) . ?
C29 C30 1.388(7) . ?
C30 C31 1.382(7) . ?
C33 C34 1.517(7) . ?
C34 C35 1.403(8) . ?
C34 C47 1.399(8) . ?
C35 C36 1.436(8) . ?
C35 C40 1.446(7) . ?
C36 C37 1.348(9) . ?
C37 C38 1.407(10) . ?
C38 C39 1.348(9) . ?
C39 C40 1.434(8) . ?
C40 C41 1.382(8) . ?
C41 C42 1.384(8) . ?
C42 C43 1.428(8) . ?
C42 C47 1.440(7) . ?
C43 C44 1.335(8) . ?
C44 C45 1.414(9) . ?
C45 C46 1.345(8) . ?
C46 C47 1.424(8) . ?
C51 C55 1.424(3) . ?
C51 C52 1.424(3) . ?
C51 C56 1.493(7) . ?
C52 C53 1.424(3) . ?
C52 C57 1.492(7) . ?
C53 C54 1.424(3) . ?
C53 C58 1.492(7) . ?
C54 C55 1.424(3) . ?
C54 C59 1.487(6) . ?
C55 C60 1.490(7) . ?
C61 C65 1.422(3) . ?
C61 C62 1.422(3) . ?
C61 C66 1.503(7) . ?
C62 C63 1.422(3) . ?
C62 C67 1.491(7) . ?
C63 C64 1.422(3) . ?
C63 C68 1.483(7) . ?
C64 C65 1.422(3) . ?
C64 C69 1.494(7) . ?
C65 C70 1.503(7) . ?
C75 C76 1.492(7) . ?
C76 C77 1.382(7) . ?
C76 C81 1.383(7) . ?
C77 C78 1.385(7) . ?
C78 C79 1.384(7) . ?
C79 C80 1.392(7) . ?
C80 C81 1.377(7) . ?
C83 C84 1.517(7) . ?
C84 C85 1.402(8) . ?
C84 C97 1.409(8) . ?
C85 C90 1.435(7) . ?
C85 C86 1.433(8) . ?
C86 C87 1.345(9) . ?
C87 C88 1.410(9) . ?
C88 C89 1.337(9) . ?
C89 C90 1.429(8) . ?
C90 C91 1.382(8) . ?
C91 C92 1.389(8) . ?
C92 C97 1.425(7) . ?
C92 C93 1.427(8) . ?
C93 C94 1.334(8) . ?
C94 C95 1.404(9) . ?
C95 C96 1.347(9) . ?
C96 C97 1.430(8) . ?
C100 Cl2 1.737(8) . ?
C100 Cl1 1.748(8) . ?
C101 Cl4 1.653(9) . ?
C101 Cl3 1.726(8) . ?
C102 Cl6 1.644(9) . ?
C102 Cl5 1.690(10) . ?
P1 F1 1.452(6) . ?
P1 F4 1.528(6) . ?
P1 F2 1.525(6) . ?
P1 F6 1.535(6) . ?
P1 F5 1.557(5) . ?
P1 F3 1.626(6) . ?
P2 F13 1.535(11) . ?
P2 F14' 1.528(13) . ?
P2 F15 1.535(11) . ?
P2 F14 1.563(9) . ?
P2 F16' 1.555(14) . ?
P2 F13' 1.558(15) . ?
P2 F16 1.582(10) . ?
P2 F15' 1.584(13) . ?
P2 F11 1.579(4) . ?
P2 F12 1.594(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
O1 Fe1 C5 102.02(14) . . ?
O1 Fe1 C4 140.50(14) . . ?
C5 Fe1 C4 39.56(9) . . ?
O1 Fe1 C1 89.00(14) . . ?
C5 Fe1 C1 39.35(8) . . ?
C4 Fe1 C1 65.97(13) . . ?
O1 Fe1 C3 152.07(15) . . ?
C5 Fe1 C3 65.93(13) . . ?
C4 Fe1 C3 39.27(8) . . ?
C1 Fe1 C3 65.51(13) . . ?
O1 Fe1 C2 113.53(15) . . ?
C5 Fe1 C2 65.70(13) . . ?
C4 Fe1 C2 65.65(13) . . ?
C1 Fe1 C2 38.94(8) . . ?
C3 Fe1 C2 38.90(8) . . ?
O1 Fe1 S1 90.57(11) . . ?
C5 Fe1 S1 153.17(12) . . ?
C4 Fe1 S1 127.80(11) . . ?
C1 Fe1 S1 118.74(12) . . ?
C3 Fe1 S1 92.02(11) . . ?
C2 Fe1 S1 87.58(12) . . ?
O1 Fe1 S2 89.80(11) . . ?
C5 Fe1 S2 96.40(12) . . ?
C4 Fe1 S2 87.18(11) . . ?
C1 Fe1 S2 133.88(12) . . ?
C3 Fe1 S2 115.78(11) . . ?
C2 Fe1 S2 152.51(11) . . ?
S1 Fe1 S2 107.37(6) . . ?
O1 Fe1 Fe2 84.85(10) . . ?
C5 Fe1 Fe2 149.84(12) . . ?
C4 Fe1 Fe2 123.23(11) . . ?
C1 Fe1 Fe2 170.18(11) . . ?
C3 Fe1 Fe2 118.62(11) . . ?
C2 Fe1 Fe2 138.38(12) . . ?
S1 Fe1 Fe2 53.83(4) . . ?
S2 Fe1 Fe2 53.92(4) . . ?
O2 Fe2 C11 144.62(17) . . ?
O2 Fe2 C12 105.55(16) . . ?
C11 Fe2 C12 39.33(9) . . ?
O2 Fe2 C15 148.31(15) . . ?
C11 Fe2 C15 39.25(9) . . ?
C12 Fe2 C15 65.75(14) . . ?
O2 Fe2 C13 88.39(15) . . ?
C11 Fe2 C13 65.70(14) . . ?
C12 Fe2 C13 39.13(9) . . ?
C15 Fe2 C13 65.48(14) . . ?
O2 Fe2 C14 109.31(15) . . ?
C11 Fe2 C14 65.61(14) . . ?
C12 Fe2 C14 65.53(14) . . ?
C15 Fe2 C14 39.00(9) . . ?
C13 Fe2 C14 38.93(9) . . ?
O2 Fe2 S1 90.76(11) . . ?
C11 Fe2 S1 123.34(14) . . ?
C12 Fe2 S1 154.14(13) . . ?
C15 Fe2 S1 89.80(13) . . ?
C13 Fe2 S1 124.12(12) . . ?
C14 Fe2 S1 90.38(12) . . ?
O2 Fe2 S2 89.70(11) . . ?
C11 Fe2 S2 88.53(12) . . ?
C12 Fe2 S2 92.80(12) . . ?
C15 Fe2 S2 120.21(12) . . ?
C13 Fe2 S2 128.37(13) . . ?
C14 Fe2 S2 153.96(12) . . ?
S1 Fe2 S2 107.49(6) . . ?
O2 Fe2 Fe1 84.91(10) . . ?
C11 Fe2 Fe1 121.34(12) . . ?
C12 Fe2 Fe1 145.69(12) . . ?
C15 Fe2 Fe1 120.07(12) . . ?
C13 Fe2 Fe1 172.92(12) . . ?
C14 Fe2 Fe1 142.41(12) . . ?
S1 Fe2 Fe1 53.85(4) . . ?
S2 Fe2 Fe1 54.03(4) . . ?
O4 Fe3 C54 142.59(15) . . ?
O4 Fe3 C55 103.64(14) . . ?
C54 Fe3 C55 39.65(8) . . ?
O4 Fe3 C53 150.74(15) . . ?
C54 Fe3 C53 39.58(8) . . ?
C55 Fe3 C53 66.27(13) . . ?
O4 Fe3 C51 88.73(14) . . ?
C54 Fe3 C51 66.16(13) . . ?
C55 Fe3 C51 39.33(8) . . ?
C53 Fe3 C51 65.87(13) . . ?
O4 Fe3 C52 111.60(15) . . ?
C54 Fe3 C52 66.09(13) . . ?
C55 Fe3 C52 65.91(13) . . ?
C53 Fe3 C52 39.23(8) . . ?
C51 Fe3 C52 39.08(8) . . ?
O4 Fe3 S3 90.45(11) . . ?
C54 Fe3 S3 125.80(11) . . ?
C55 Fe3 S3 153.58(11) . . ?
C53 Fe3 S3 90.54(11) . . ?
C51 Fe3 S3 120.73(12) . . ?
C52 Fe3 S3 88.23(11) . . ?
O4 Fe3 S4 90.10(11) . . ?
C54 Fe3 S4 87.39(11) . . ?
C55 Fe3 S4 94.97(11) . . ?
C53 Fe3 S4 117.36(11) . . ?
C51 Fe3 S4 131.84(12) . . ?
C52 Fe3 S4 153.44(11) . . ?
S3 Fe3 S4 107.42(6) . . ?
O4 Fe3 Fe4 85.22(10) . . ?
C54 Fe3 Fe4 121.84(11) . . ?
C55 Fe3 Fe4 148.13(11) . . ?
C53 Fe3 Fe4 118.30(11) . . ?
C51 Fe3 Fe4 171.72(10) . . ?
C52 Fe3 Fe4 139.44(11) . . ?
S3 Fe3 Fe4 53.81(4) . . ?
S4 Fe3 Fe4 53.96(4) . . ?
O5 Fe4 C64 87.41(14) . . ?
O5 Fe4 C63 107.00(14) . . ?
C64 Fe4 C63 39.36(8) . . ?
O5 Fe4 C65 106.66(15) . . ?
C64 Fe4 C65 39.31(8) . . ?
C63 Fe4 C65 65.95(13) . . ?
O5 Fe4 C62 146.28(14) . . ?
C64 Fe4 C62 65.95(13) . . ?
C63 Fe4 C62 39.31(9) . . ?
C65 Fe4 C62 65.86(13) . . ?
O5 Fe4 C61 145.84(15) . . ?
C64 Fe4 C61 65.90(13) . . ?
C63 Fe4 C61 65.90(13) . . ?
C65 Fe4 C61 39.24(9) . . ?
C62 Fe4 C61 39.24(8) . . ?
O5 Fe4 S3 90.55(11) . . ?
C64 Fe4 S3 126.16(12) . . ?
C63 Fe4 S3 91.35(11) . . ?
C65 Fe4 S3 154.48(12) . . ?
C62 Fe4 S3 89.31(12) . . ?
C61 Fe4 S3 122.04(12) . . ?
O5 Fe4 S4 89.45(11) . . ?
C64 Fe4 S4 126.04(12) . . ?
C63 Fe4 S4 154.87(11) . . ?
C65 Fe4 S4 91.50(11) . . ?
C62 Fe4 S4 122.55(11) . . ?
C61 Fe4 S4 89.76(11) . . ?
S3 Fe4 S4 107.71(6) . . ?
O5 Fe4 Fe3 84.72(10) . . ?
C64 Fe4 Fe3 172.13(11) . . ?
C63 Fe4 Fe3 144.11(11) . . ?
C65 Fe4 Fe3 144.22(11) . . ?
C62 Fe4 Fe3 121.33(11) . . ?
C61 Fe4 Fe3 121.40(11) . . ?
S3 Fe4 Fe3 53.99(4) . . ?
S4 Fe4 Fe3 54.07(4) . . ?
C21 S1 Fe1 112.4(2) . . ?
C21 S1 Fe2 113.1(2) . . ?
Fe1 S1 Fe2 72.32(5) . . ?
C23 S2 Fe2 113.01(19) . . ?
C23 S2 Fe1 113.6(2) . . ?
Fe2 S2 Fe1 72.05(5) . . ?
C71 S3 Fe4 113.5(2) . . ?
C71 S3 Fe3 112.2(2) . . ?
Fe4 S3 Fe3 72.19(5) . . ?
C73 S4 Fe4 112.72(19) . . ?
C73 S4 Fe3 112.9(2) . . ?
Fe4 S4 Fe3 71.97(5) . . ?
C25 O1 Fe1 122.7(3) . . ?
C25 O2 Fe2 122.7(3) . . ?
C75 O4 Fe3 122.0(3) . . ?
C75 O5 Fe4 122.5(3) . . ?
C32 N1 C29 127.4(5) . . ?
C32 N2 C33 120.0(5) . . ?
C82 N3 C79 127.4(5) . . ?
C82 N4 C83 120.8(5) . . ?
C5 C1 C2 108.0 . . ?
C5 C1 C6 126.1(5) . . ?
C2 C1 C6 125.8(5) . . ?
C5 C1 Fe1 69.40(14) . . ?
C2 C1 Fe1 71.21(15) . . ?
C6 C1 Fe1 125.7(3) . . ?
C1 C2 C3 108.0 . . ?
C1 C2 C7 126.1(5) . . ?
C3 C2 C7 125.6(5) . . ?
C1 C2 Fe1 69.85(14) . . ?
C3 C2 Fe1 70.05(14) . . ?
C7 C2 Fe1 130.4(4) . . ?
C4 C3 C2 108.0 . . ?
C4 C3 C8 125.7(4) . . ?
C2 C3 C8 126.2(4) . . ?
C4 C3 Fe1 69.37(14) . . ?
C2 C3 Fe1 71.05(14) . . ?
C8 C3 Fe1 128.5(3) . . ?
C5 C4 C3 108.0 . . ?
C5 C4 C9 125.8(4) . . ?
C3 C4 C9 125.5(4) . . ?
C5 C4 Fe1 70.11(14) . . ?
C3 C4 Fe1 71.36(15) . . ?
C9 C4 Fe1 131.4(3) . . ?
C1 C5 C4 108.0 . . ?
C1 C5 C10 125.1(4) . . ?
C4 C5 C10 126.9(4) . . ?
C1 C5 Fe1 71.26(14) . . ?
C4 C5 Fe1 70.33(14) . . ?
C10 C5 Fe1 125.5(3) . . ?
C12 C11 C15 108.0 . . ?
C12 C11 C16 126.3(5) . . ?
C15 C11 C16 125.4(5) . . ?
C12 C11 Fe2 70.51(15) . . ?
C15 C11 Fe2 70.88(16) . . ?
C16 C11 Fe2 129.0(4) . . ?
C11 C12 C13 108.0 . . ?
C11 C12 C17 125.8(5) . . ?
C13 C12 C17 126.1(5) . . ?
C11 C12 Fe2 70.16(15) . . ?
C13 C12 Fe2 71.05(15) . . ?
C17 C12 Fe2 126.6(4) . . ?
C12 C13 C14 108.0 . . ?
C12 C13 C18 126.2(4) . . ?
C14 C13 C18 125.8(4) . . ?
C12 C13 Fe2 69.82(16) . . ?
C14 C13 Fe2 70.73(15) . . ?
C18 C13 Fe2 125.3(4) . . ?
C13 C14 C15 108.0 . . ?
C13 C14 C19 125.6(4) . . ?
C15 C14 C19 126.2(4) . . ?
C13 C14 Fe2 70.34(15) . . ?
C15 C14 Fe2 70.01(15) . . ?
C19 C14 Fe2 129.0(4) . . ?
C11 C15 C14 108.0 . . ?
C11 C15 C20 126.6(4) . . ?
C14 C15 C20 125.2(4) . . ?
C11 C15 Fe2 69.87(16) . . ?
C14 C15 Fe2 70.98(15) . . ?
C20 C15 Fe2 128.6(4) . . ?
O1 C25 O2 124.7(4) . . ?
O1 C25 C26 117.4(4) . . ?
O2 C25 C26 117.8(4) . . ?
C31 C26 C27 118.6(5) . . ?
C31 C26 C25 120.7(5) . . ?
C27 C26 C25 120.6(5) . . ?
C28 C27 C26 121.0(5) . . ?
C29 C28 C27 119.9(5) . . ?
C28 C29 C30 119.6(5) . . ?
C28 C29 N1 123.1(5) . . ?
C30 C29 N1 117.2(5) . . ?
C31 C30 C29 119.9(5) . . ?
C30 C31 C26 120.8(5) . . ?
O3 C32 N2 123.5(5) . . ?
O3 C32 N1 123.3(5) . . ?
N2 C32 N1 113.1(5) . . ?
N2 C33 C34 112.9(4) . . ?
C35 C34 C47 120.9(5) . . ?
C35 C34 C33 119.9(5) . . ?
C47 C34 C33 119.1(5) . . ?
C34 C35 C36 124.3(5) . . ?
C34 C35 C40 119.1(5) . . ?
C36 C35 C40 116.6(5) . . ?
C37 C36 C35 121.1(6) . . ?
C36 C37 C38 122.2(6) . . ?
C39 C38 C37 119.6(6) . . ?
C38 C39 C40 121.2(6) . . ?
C41 C40 C39 121.7(5) . . ?
C41 C40 C35 119.0(5) . . ?
C39 C40 C35 119.3(5) . . ?
C42 C41 C40 122.3(5) . . ?
C41 C42 C43 122.0(5) . . ?
C41 C42 C47 119.2(5) . . ?
C43 C42 C47 118.7(5) . . ?
C44 C43 C42 121.4(6) . . ?
C43 C44 C45 119.8(6) . . ?
C46 C45 C44 121.7(6) . . ?
C45 C46 C47 120.8(5) . . ?
C34 C47 C46 123.3(5) . . ?
C34 C47 C42 119.2(5) . . ?
C46 C47 C42 117.5(5) . . ?
C55 C51 C52 108.0 . . ?
C55 C51 C56 125.3(4) . . ?
C52 C51 C56 126.7(4) . . ?
C55 C51 Fe3 69.49(14) . . ?
C52 C51 Fe3 70.60(14) . . ?
C56 C51 Fe3 126.4(3) . . ?
C53 C52 C51 108.0 . . ?
C53 C52 C57 126.6(4) . . ?
C51 C52 C57 125.1(4) . . ?
C53 C52 Fe3 69.63(14) . . ?
C51 C52 Fe3 70.32(14) . . ?
C57 C52 Fe3 130.5(3) . . ?
C54 C53 C52 108.0 . . ?
C54 C53 C58 126.5(4) . . ?
C52 C53 C58 125.4(4) . . ?
C54 C53 Fe3 69.59(14) . . ?
C52 C53 Fe3 71.14(14) . . ?
C58 C53 Fe3 127.7(3) . . ?
C53 C54 C55 108.0 . . ?
C53 C54 C59 125.6(4) . . ?
C55 C54 C59 125.8(4) . . ?
C53 C54 Fe3 70.83(14) . . ?
C55 C54 Fe3 70.56(14) . . ?
C59 C54 Fe3 131.1(3) . . ?
C51 C55 C54 108.0 . . ?
C51 C55 C60 125.2(4) . . ?
C54 C55 C60 126.8(4) . . ?
C51 C55 Fe3 71.19(14) . . ?
C54 C55 Fe3 69.79(14) . . ?
C60 C55 Fe3 126.2(3) . . ?
C65 C61 C62 108.0 . . ?
C65 C61 C66 125.9(4) . . ?
C62 C61 C66 125.8(4) . . ?
C65 C61 Fe4 70.26(14) . . ?
C62 C61 Fe4 70.28(15) . . ?
C66 C61 Fe4 129.7(3) . . ?
C63 C62 C61 108.0 . . ?
C63 C62 C67 126.3(4) . . ?
C61 C62 C67 125.2(4) . . ?
C63 C62 Fe4 70.16(14) . . ?
C61 C62 Fe4 70.48(15) . . ?
C67 C62 Fe4 131.3(3) . . ?
C64 C63 C62 108.0 . . ?
C64 C63 C68 124.9(4) . . ?
C62 C63 C68 127.0(4) . . ?
C64 C63 Fe4 70.32(14) . . ?
C62 C63 Fe4 70.53(14) . . ?
C68 C63 Fe4 127.9(3) . . ?
C65 C64 C63 108.0 . . ?
C65 C64 C69 126.8(4) . . ?
C63 C64 C69 125.2(4) . . ?
C65 C64 Fe4 70.52(14) . . ?
C63 C64 Fe4 70.33(14) . . ?
C69 C64 Fe4 125.4(3) . . ?
C64 C65 C61 108.0 . . ?
C64 C65 C70 126.3(4) . . ?
C61 C65 C70 125.6(4) . . ?
C64 C65 Fe4 70.17(14) . . ?
C61 C65 Fe4 70.50(14) . . ?
C70 C65 Fe4 127.8(3) . . ?
O4 C75 O5 125.4(5) . . ?
O4 C75 C76 117.4(5) . . ?
O5 C75 C76 117.2(4) . . ?
C77 C76 C81 119.4(5) . . ?
C77 C76 C75 120.4(5) . . ?
C81 C76 C75 120.1(5) . . ?
C76 C77 C78 121.0(5) . . ?
C77 C78 C79 119.3(5) . . ?
C80 C79 C78 119.8(5) . . ?
C80 C79 N3 116.8(5) . . ?
C78 C79 N3 123.2(5) . . ?
C79 C80 C81 120.3(5) . . ?
C76 C81 C80 120.2(5) . . ?
O6 C82 N3 123.4(5) . . ?
O6 C82 N4 123.5(5) . . ?
N3 C82 N4 113.1(5) . . ?
N4 C83 C84 112.9(4) . . ?
C85 C84 C97 119.7(5) . . ?
C85 C84 C83 121.0(5) . . ?
C97 C84 C83 119.3(5) . . ?
C84 C85 C90 120.1(5) . . ?
C84 C85 C86 123.3(5) . . ?
C90 C85 C86 116.5(5) . . ?
C87 C86 C85 121.3(6) . . ?
C86 C87 C88 121.7(6) . . ?
C89 C88 C87 119.7(6) . . ?
C88 C89 C90 121.2(6) . . ?
C91 C90 C85 118.9(5) . . ?
C91 C90 C89 121.6(5) . . ?
C85 C90 C89 119.5(5) . . ?
C92 C91 C90 121.9(5) . . ?
C91 C92 C97 119.5(5) . . ?
C91 C92 C93 121.8(5) . . ?
C97 C92 C93 118.6(5) . . ?
C94 C93 C92 121.6(6) . . ?
C93 C94 C95 119.8(6) . . ?
C96 C95 C94 121.6(6) . . ?
C95 C96 C97 120.7(6) . . ?
C92 C97 C84 119.7(5) . . ?
C92 C97 C96 117.6(5) . . ?
C84 C97 C96 122.7(5) . . ?
Cl2 C100 Cl1 110.1(4) . . ?
Cl4 C101 Cl3 115.3(5) . . ?
Cl6 C102 Cl5 113.3(6) . . ?
F1 P1 F4 97.8(6) . . ?
F1 P1 F2 95.4(6) . . ?
F4 P1 F2 166.8(5) . . ?
F1 P1 F6 92.4(5) . . ?
F4 P1 F6 86.7(4) . . ?
F2 P1 F6 93.2(5) . . ?
F1 P1 F5 91.2(4) . . ?
F4 P1 F5 92.4(4) . . ?
F2 P1 F5 86.9(4) . . ?
F6 P1 F5 176.4(4) . . ?
F1 P1 F3 176.0(4) . . ?
F4 P1 F3 82.4(4) . . ?
F2 P1 F3 84.4(4) . . ?
F6 P1 F3 91.6(4) . . ?
F5 P1 F3 84.8(3) . . ?
F13 P2 F14' 125.4(11) . . ?
F13 P2 F15 88.8(8) . . ?
F14' P2 F15 144.4(11) . . ?
F13 P2 F14 179.2(6) . . ?
F14' P2 F14 54.7(9) . . ?
F15 P2 F14 91.2(9) . . ?
F13 P2 F16' 34.9(7) . . ?
F14' P2 F16' 92.0(11) . . ?
F15 P2 F16' 123.3(10) . . ?
F14 P2 F16' 144.9(10) . . ?
F13 P2 F13' 52.6(9) . . ?
F14' P2 F13' 174.6(10) . . ?
F15 P2 F13' 36.5(8) . . ?
F14 P2 F13' 127.5(11) . . ?
F16' P2 F13' 86.8(11) . . ?
F13 P2 F16 90.2(8) . . ?
F14' P2 F16 37.0(7) . . ?
F15 P2 F16 177.9(8) . . ?
F14 P2 F16 89.7(8) . . ?
F16' P2 F16 55.6(9) . . ?
F13' P2 F16 142.3(12) . . ?
F13 P2 F15' 141.7(10) . . ?
F14' P2 F15' 91.0(11) . . ?
F15 P2 F15' 53.6(8) . . ?
F14 P2 F15' 38.5(7) . . ?
F16' P2 F15' 176.4(11) . . ?
F13' P2 F15' 90.0(11) . . ?
F16 P2 F15' 127.6(10) . . ?
F13 P2 F11 86.5(5) . . ?
F14' P2 F11 83.3(6) . . ?
F15 P2 F11 90.4(5) . . ?
F14 P2 F11 94.3(4) . . ?
F16' P2 F11 91.7(6) . . ?
F13' P2 F11 91.5(8) . . ?
F16 P2 F11 91.4(5) . . ?
F15' P2 F11 86.7(6) . . ?
F13 P2 F12 94.0(5) . . ?
F14' P2 F12 96.2(6) . . ?
F15 P2 F12 89.9(5) . . ?
F14 P2 F12 85.2(4) . . ?
F16' P2 F12 88.6(6) . . ?
F13' P2 F12 89.0(8) . . ?
F16 P2 F12 88.4(5) . . ?
F15' P2 F12 93.1(6) . . ?
F11 P2 F12 179.5(3) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.755
_refine_diff_density_min         -1.398
_refine_diff_density_rms         0.102
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5b
_database_code_depnum_ccdc_archive 'CCDC 1415234'
_audit_update_record             
;
2015-11-06 deposited with the CCDC.
2015-11-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H57 F6 Fe2 N2 O3 P S2'
_chemical_formula_weight         1018.74

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'
F F 0.0171 0.0103 '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)/c  '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.6823(6)
_cell_length_b                   15.2698(5)
_cell_length_c                   18.2002(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.609(2)
_cell_angle_gamma                90.00
_cell_volume                     4732.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2120
_exptl_absorpt_coefficient_mu    0.801
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.7669
_exptl_absorpt_correction_T_max  0.9030
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            79966
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.30
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8327
_reflns_number_gt                6151
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_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'


_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)+(0.0780P)²+10.6403P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8327
_refine_ls_number_parameters     552
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0573
_refine_ls_wR_factor_ref         0.1543
_refine_ls_wR_factor_gt          0.1425
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.001
_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
P1 P 1.29160(7) 0.88834(9) 1.08181(8) 0.0433(3) Uani 1 1 d . . .
Fe1 Fe 1.72685(3) 0.66229(4) 0.83868(4) 0.02897(17) Uani 1 1 d . . .
Fe2 Fe 1.65637(3) 0.52965(4) 0.75927(3) 0.02522(16) Uani 1 1 d . . .
S1 S 1.66741(6) 0.66200(7) 0.71541(6) 0.0320(3) Uani 1 1 d . . .
S2 S 1.72667(6) 0.52575(7) 0.87885(7) 0.0367(3) Uani 1 1 d . . .
O1 O 1.62539(14) 0.68259(17) 0.86149(15) 0.0263(6) Uani 1 1 d . . .
O2 O 1.56419(15) 0.56902(18) 0.79226(16) 0.0296(6) Uani 1 1 d . . .
O3 O 1.18564(18) 0.6676(2) 0.8215(2) 0.0494(9) Uani 1 1 d . . .
N1 N 1.28500(19) 0.7509(2) 0.8963(2) 0.0343(8) Uani 1 1 d . . .
H1A H 1.2931 0.7951 0.9286 0.041 Uiso 1 1 calc R . .
N2 N 1.15825(19) 0.7687(3) 0.9010(2) 0.0410(9) Uani 1 1 d . . .
H2A H 1.1756 0.8145 0.9300 0.049 Uiso 1 1 calc R . .
F1 F 1.3137(2) 0.9878(2) 1.0948(2) 0.0797(11) Uani 1 1 d . . .
F2 F 1.2552(2) 0.8889(3) 1.15066(19) 0.0946(13) Uani 1 1 d . . .
F3 F 1.26948(19) 0.78742(19) 1.06510(18) 0.0664(9) Uani 1 1 d . . .
F4 F 1.32599(19) 0.8893(2) 1.00900(19) 0.0633(8) Uani 1 1 d . . .
F5 F 1.20848(18) 0.9138(2) 1.02565(18) 0.0668(9) Uani 1 1 d . . .
F6 F 1.37514(19) 0.8624(2) 1.1330(2) 0.0753(10) Uani 1 1 d . . .
C1 C 1.85087(18) 0.6679(2) 0.8721(2) 0.0484(14) Uani 1 1 d G . .
C2 C 1.82162(19) 0.6923(2) 0.93470(19) 0.0490(13) Uani 1 1 d G . .
C3 C 1.77328(19) 0.7674(2) 0.91288(17) 0.0360(11) Uani 1 1 d G . .
C4 C 1.77267(19) 0.7893(2) 0.83686(18) 0.0375(11) Uani 1 1 d G . .
C5 C 1.82061(19) 0.7279(2) 0.8117(2) 0.0480(13) Uani 1 1 d G . .
C6 C 1.9070(3) 0.5941(4) 0.8714(5) 0.095(3) Uani 1 1 d . . .
H6A H 1.9610 0.6155 0.8898 0.143 Uiso 1 1 calc R . .
H6B H 1.8980 0.5719 0.8193 0.143 Uiso 1 1 calc R . .
H6C H 1.8984 0.5469 0.9048 0.143 Uiso 1 1 calc R . .
C7 C 1.8427(4) 0.6515(4) 1.0119(4) 0.079(2) Uani 1 1 d . . .
H7A H 1.8898 0.6799 1.0439 0.119 Uiso 1 1 calc R . .
H7B H 1.8531 0.5889 1.0073 0.119 Uiso 1 1 calc R . .
H7C H 1.7992 0.6587 1.0351 0.119 Uiso 1 1 calc R . .
C8 C 1.7314(3) 0.8144(3) 0.9625(3) 0.0492(13) Uani 1 1 d . . .
H8A H 1.7654 0.8605 0.9912 0.074 Uiso 1 1 calc R . .
H8B H 1.7183 0.7728 0.9982 0.074 Uiso 1 1 calc R . .
H8C H 1.6831 0.8406 0.9306 0.074 Uiso 1 1 calc R . .
C9 C 1.7294(3) 0.8659(3) 0.7927(3) 0.0558(14) Uani 1 1 d . . .
H9A H 1.7637 0.9174 0.8015 0.084 Uiso 1 1 calc R . .
H9B H 1.6824 0.8782 0.8097 0.084 Uiso 1 1 calc R . .
H9C H 1.7140 0.8518 0.7382 0.084 Uiso 1 1 calc R . .
C10 C 1.8429(4) 0.7314(4) 0.7371(4) 0.079(2) Uani 1 1 d . . .
H10A H 1.8898 0.7679 0.7433 0.118 Uiso 1 1 calc R . .
H10B H 1.7995 0.7567 0.6974 0.118 Uiso 1 1 calc R . .
H10C H 1.8538 0.6721 0.7222 0.118 Uiso 1 1 calc R . .
C11 C 1.58152(16) 0.4436(2) 0.68211(18) 0.0387(11) Uani 1 1 d G . .
C12 C 1.62925(17) 0.4881(2) 0.64254(17) 0.0390(11) Uani 1 1 d G . .
C13 C 1.70899(17) 0.4684(2) 0.67941(17) 0.0348(10) Uani 1 1 d G . .
C14 C 1.71053(16) 0.41185(19) 0.74177(18) 0.0334(10) Uani 1 1 d G . .
C15 C 1.63176(16) 0.39651(19) 0.74344(18) 0.0360(11) Uani 1 1 d G . .
C16 C 1.4932(3) 0.4452(4) 0.6627(3) 0.0561(15) Uani 1 1 d . . .
H16A H 1.4718 0.3987 0.6258 0.084 Uiso 1 1 calc R . .
H16B H 1.4740 0.5021 0.6404 0.084 Uiso 1 1 calc R . .
H16C H 1.4762 0.4359 0.7091 0.084 Uiso 1 1 calc R . .
C17 C 1.5986(3) 0.5389(4) 0.5704(3) 0.0606(16) Uani 1 1 d . . .
H17A H 1.5923 0.4997 0.5265 0.091 Uiso 1 1 calc R . .
H17B H 1.6358 0.5856 0.5676 0.091 Uiso 1 1 calc R . .
H17C H 1.5477 0.5647 0.5697 0.091 Uiso 1 1 calc R . .
C18 C 1.7779(3) 0.4986(3) 0.6546(3) 0.0462(12) Uani 1 1 d . . .
H18A H 1.7884 0.4571 0.6174 0.069 Uiso 1 1 calc R . .
H18B H 1.8238 0.5021 0.6988 0.069 Uiso 1 1 calc R . .
H18C H 1.7670 0.5566 0.6310 0.069 Uiso 1 1 calc R . .
C19 C 1.7818(3) 0.3661(3) 0.7904(3) 0.0463(12) Uani 1 1 d . . .
H19A H 1.7908 0.3119 0.7652 0.069 Uiso 1 1 calc R . .
H19B H 1.7734 0.3521 0.8402 0.069 Uiso 1 1 calc R . .
H19C H 1.8277 0.4044 0.7976 0.069 Uiso 1 1 calc R . .
C20 C 1.6050(3) 0.3390(3) 0.7984(3) 0.0551(14) Uani 1 1 d . . .
H20A H 1.5972 0.2792 0.7782 0.083 Uiso 1 1 calc R . .
H20B H 1.5555 0.3615 0.8053 0.083 Uiso 1 1 calc R . .
H20C H 1.6450 0.3388 0.8476 0.083 Uiso 1 1 calc R . .
C21 C 1.5734(3) 0.7210(3) 0.6895(3) 0.0415(11) Uani 1 1 d . . .
H21A H 1.5295 0.6785 0.6785 0.050 Uiso 1 1 calc R . .
H21B H 1.5690 0.7584 0.7325 0.050 Uiso 1 1 calc R . .
C22 C 1.5686(4) 0.7772(4) 0.6196(3) 0.0709(18) Uani 1 1 d . . .
H22A H 1.5183 0.8084 0.6057 0.106 Uiso 1 1 calc R . .
H22B H 1.5727 0.7399 0.5770 0.106 Uiso 1 1 calc R . .
H22C H 1.6117 0.8197 0.6309 0.106 Uiso 1 1 calc R . .
C23 C 1.6680(3) 0.5131(4) 0.9477(3) 0.0563(14) Uani 1 1 d . . .
H23A H 1.6641 0.5701 0.9724 0.068 Uiso 1 1 calc R . .
H23B H 1.6143 0.4936 0.9210 0.068 Uiso 1 1 calc R . .
C24 C 1.7068(5) 0.4466(5) 1.0071(4) 0.090(2) Uani 1 1 d . . .
H24A H 1.6756 0.4396 1.0439 0.134 Uiso 1 1 calc R . .
H24B H 1.7597 0.4666 1.0338 0.134 Uiso 1 1 calc R . .
H24C H 1.7102 0.3903 0.9824 0.134 Uiso 1 1 calc R . .
C25 C 1.5657(2) 0.6350(3) 0.8346(2) 0.0242(9) Uani 1 1 d . . .
C26 C 1.4919(2) 0.6610(3) 0.8525(2) 0.0268(9) Uani 1 1 d . . .
C27 C 1.4202(2) 0.6237(3) 0.8132(2) 0.0324(10) Uani 1 1 d . . .
H27A H 1.4192 0.5784 0.7772 0.039 Uiso 1 1 calc R . .
C28 C 1.3505(2) 0.6522(3) 0.8262(3) 0.0365(11) Uani 1 1 d . . .
H28A H 1.3020 0.6269 0.7987 0.044 Uiso 1 1 calc R . .
C29 C 1.3514(2) 0.7175(3) 0.8793(2) 0.0275(9) Uani 1 1 d . . .
C30 C 1.4235(2) 0.7527(3) 0.9201(2) 0.0316(10) Uani 1 1 d . . .
H30A H 1.4248 0.7961 0.9578 0.038 Uiso 1 1 calc R . .
C31 C 1.4924(2) 0.7253(3) 0.9062(2) 0.0299(9) Uani 1 1 d . . .
H31A H 1.5408 0.7506 0.9337 0.036 Uiso 1 1 calc R . .
C32 C 1.2075(2) 0.7237(3) 0.8691(3) 0.0330(10) Uani 1 1 d . . .
C33 C 1.0775(2) 0.7416(3) 0.8874(3) 0.0413(11) Uani 1 1 d . . .
H33A H 1.0743 0.6941 0.9234 0.050 Uiso 1 1 calc R . .
H33B H 1.0589 0.7179 0.8350 0.050 Uiso 1 1 calc R . .
C34 C 1.0247(2) 0.8156(3) 0.8967(3) 0.0346(10) Uani 1 1 d . . .
C35 C 1.0060(2) 0.8291(3) 0.9665(3) 0.0383(11) Uani 1 1 d . . .
C36 C 1.0428(3) 0.7813(4) 1.0348(3) 0.0576(15) Uani 1 1 d . . .
H36A H 1.0807 0.7375 1.0340 0.069 Uiso 1 1 calc R . .
C37 C 1.0232(4) 0.7991(5) 1.1006(4) 0.076(2) Uani 1 1 d . . .
H37A H 1.0494 0.7685 1.1457 0.092 Uiso 1 1 calc R . .
C38 C 0.9666(4) 0.8602(5) 1.1043(4) 0.0714(19) Uani 1 1 d . . .
H38A H 0.9524 0.8683 1.1506 0.086 Uiso 1 1 calc R . .
C39 C 0.9315(3) 0.9082(4) 1.0425(4) 0.0614(17) Uani 1 1 d . . .
H39A H 0.8936 0.9510 1.0460 0.074 Uiso 1 1 calc R . .
C40 C 0.9506(3) 0.8953(3) 0.9716(3) 0.0405(12) Uani 1 1 d . . .
C41 C 0.9176(3) 0.9473(3) 0.9091(3) 0.0441(12) Uani 1 1 d . . .
H41A H 0.8797 0.9900 0.9127 0.053 Uiso 1 1 calc R . .
C42 C 0.9387(2) 0.9386(3) 0.8404(3) 0.0378(11) Uani 1 1 d . . .
C43 C 0.9070(3) 0.9944(3) 0.7767(3) 0.0516(13) Uani 1 1 d . . .
H43A H 0.8698 1.0381 0.7800 0.062 Uiso 1 1 calc R . .
C44 C 0.9294(3) 0.9856(4) 0.7116(3) 0.0568(15) Uani 1 1 d . . .
H44A H 0.9079 1.0232 0.6696 0.068 Uiso 1 1 calc R . .
C45 C 0.9838(3) 0.9219(4) 0.7059(3) 0.0530(14) Uani 1 1 d . . .
H45A H 0.9988 0.9165 0.6597 0.064 Uiso 1 1 calc R . .
C46 C 1.0158(3) 0.8672(3) 0.7650(3) 0.0398(11) Uani 1 1 d . . .
H46A H 1.0532 0.8247 0.7597 0.048 Uiso 1 1 calc R . .
C47 C 0.9942(2) 0.8725(3) 0.8349(2) 0.0313(10) Uani 1 1 d . . .


_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
P1 F2 1.555(4) . ?
P1 F1 1.571(3) . ?
P1 F6 1.570(3) . ?
P1 F5 1.596(3) . ?
P1 F3 1.599(3) . ?
P1 F4 1.600(3) . ?
Fe1 O1 1.972(3) . ?
Fe1 C4 2.106(3) . ?
Fe1 C5 2.105(3) . ?
Fe1 C3 2.115(3) . ?
Fe1 C1 2.114(3) . ?
Fe1 C2 2.120(3) . ?
Fe1 S1 2.2067(13) . ?
Fe1 S2 2.2097(13) . ?
Fe1 Fe2 2.6028(8) . ?
Fe2 O2 1.976(3) . ?
Fe2 C15 2.083(3) . ?
Fe2 C14 2.102(3) . ?
Fe2 C11 2.109(3) . ?
Fe2 C13 2.140(3) . ?
Fe2 C12 2.144(3) . ?
Fe2 S2 2.1976(12) . ?
Fe2 S1 2.2008(12) . ?
S1 C21 1.837(5) . ?
S2 C23 1.838(6) . ?
O1 C25 1.266(5) . ?
O2 C25 1.265(5) . ?
O3 C32 1.205(5) . ?
N1 C29 1.391(5) . ?
N1 C32 1.390(5) . ?
N2 C32 1.356(5) . ?
N2 C33 1.442(5) . ?
C1 C2 1.421(2) . ?
C1 C5 1.421(2) . ?
C1 C6 1.503(6) . ?
C2 C3 1.421(2) . ?
C2 C7 1.490(7) . ?
C3 C4 1.421(2) . ?
C3 C8 1.497(5) . ?
C4 C5 1.421(2) . ?
C4 C9 1.505(6) . ?
C5 C10 1.513(6) . ?
C11 C12 1.421(2) . ?
C11 C15 1.421(2) . ?
C11 C16 1.506(5) . ?
C12 C13 1.421(2) . ?
C12 C17 1.496(6) . ?
C13 C14 1.421(2) . ?
C13 C18 1.482(5) . ?
C14 C15 1.421(2) . ?
C14 C19 1.504(5) . ?
C15 C20 1.499(6) . ?
C21 C22 1.518(7) . ?
C23 C24 1.508(8) . ?
C25 C26 1.481(5) . ?
C26 C31 1.384(6) . ?
C26 C27 1.398(6) . ?
C27 C28 1.386(6) . ?
C28 C29 1.385(6) . ?
C29 C30 1.398(6) . ?
C30 C31 1.375(6) . ?
C33 C34 1.504(6) . ?
C34 C47 1.409(6) . ?
C34 C35 1.411(6) . ?
C35 C40 1.428(7) . ?
C35 C36 1.438(7) . ?
C36 C37 1.362(8) . ?
C37 C38 1.383(10) . ?
C38 C39 1.346(9) . ?
C39 C40 1.433(7) . ?
C40 C41 1.381(7) . ?
C41 C42 1.404(7) . ?
C42 C47 1.430(6) . ?
C42 C43 1.425(7) . ?
C43 C44 1.354(8) . ?
C44 C45 1.391(8) . ?
C45 C46 1.360(7) . ?
C46 C47 1.426(6) . ?

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
F2 P1 F1 90.8(2) . . ?
F2 P1 F6 92.9(2) . . ?
F1 P1 F6 89.9(2) . . ?
F2 P1 F5 90.3(2) . . ?
F1 P1 F5 90.6(2) . . ?
F6 P1 F5 176.8(2) . . ?
F2 P1 F3 91.5(2) . . ?
F1 P1 F3 177.6(2) . . ?
F6 P1 F3 90.74(18) . . ?
F5 P1 F3 88.68(19) . . ?
F2 P1 F4 177.8(2) . . ?
F1 P1 F4 88.9(2) . . ?
F6 P1 F4 89.3(2) . . ?
F5 P1 F4 87.53(18) . . ?
F3 P1 F4 88.83(18) . . ?
O1 Fe1 C4 103.54(12) . . ?
O1 Fe1 C5 142.44(13) . . ?
C4 Fe1 C5 39.44(7) . . ?
O1 Fe1 C3 88.01(12) . . ?
C4 Fe1 C3 39.34(7) . . ?
C5 Fe1 C3 66.02(11) . . ?
O1 Fe1 C1 149.90(13) . . ?
C4 Fe1 C1 66.03(11) . . ?
C5 Fe1 C1 39.37(7) . . ?
C3 Fe1 C1 65.86(11) . . ?
O1 Fe1 C2 110.77(13) . . ?
C4 Fe1 C2 65.91(11) . . ?
C5 Fe1 C2 65.94(11) . . ?
C3 Fe1 C2 39.20(7) . . ?
C1 Fe1 C2 39.22(7) . . ?
O1 Fe1 S1 90.17(9) . . ?
C4 Fe1 S1 93.78(9) . . ?
C5 Fe1 S1 87.31(10) . . ?
C3 Fe1 S1 130.35(10) . . ?
C1 Fe1 S1 117.80(11) . . ?
C2 Fe1 S1 153.25(11) . . ?
O1 Fe1 S2 89.78(9) . . ?
C4 Fe1 S2 155.39(10) . . ?
C5 Fe1 S2 126.69(11) . . ?
C3 Fe1 S2 122.63(10) . . ?
C1 Fe1 S2 92.10(11) . . ?
C2 Fe1 S2 90.14(10) . . ?
S1 Fe1 S2 106.97(5) . . ?
O1 Fe1 Fe2 84.97(8) . . ?
C4 Fe1 Fe2 146.80(9) . . ?
C5 Fe1 Fe2 122.01(9) . . ?
C3 Fe1 Fe2 171.98(9) . . ?
C1 Fe1 Fe2 119.74(9) . . ?
C2 Fe1 Fe2 141.26(9) . . ?
S1 Fe1 Fe2 53.70(3) . . ?
S2 Fe1 Fe2 53.59(3) . . ?
O2 Fe2 C15 100.38(11) . . ?
O2 Fe2 C14 138.85(12) . . ?
C15 Fe2 C14 39.69(7) . . ?
O2 Fe2 C11 88.32(11) . . ?
C15 Fe2 C11 39.62(7) . . ?
C14 Fe2 C11 66.17(10) . . ?
O2 Fe2 C13 152.14(12) . . ?
C15 Fe2 C13 65.96(10) . . ?
C14 Fe2 C13 39.13(6) . . ?
C11 Fe2 C13 65.50(10) . . ?
O2 Fe2 C12 114.09(12) . . ?
C15 Fe2 C12 65.87(10) . . ?
C14 Fe2 C12 65.55(10) . . ?
C11 Fe2 C12 39.01(7) . . ?
C13 Fe2 C12 38.74(6) . . ?
O2 Fe2 S2 90.02(9) . . ?
C15 Fe2 S2 98.74(9) . . ?
C14 Fe2 S2 88.14(9) . . ?
C11 Fe2 S2 136.79(10) . . ?
C13 Fe2 S2 115.30(9) . . ?
C12 Fe2 S2 152.78(9) . . ?
O2 Fe2 S1 89.53(9) . . ?
C15 Fe2 S1 151.86(10) . . ?
C14 Fe2 S1 129.97(9) . . ?
C11 Fe2 S1 115.55(9) . . ?
C13 Fe2 S1 93.29(9) . . ?
C12 Fe2 S1 86.02(9) . . ?
S2 Fe2 S1 107.60(5) . . ?
O2 Fe2 Fe1 84.57(8) . . ?
C15 Fe2 Fe1 152.54(9) . . ?
C14 Fe2 Fe1 125.48(8) . . ?
C11 Fe2 Fe1 167.22(9) . . ?
C13 Fe2 Fe1 119.10(8) . . ?
C12 Fe2 Fe1 136.60(9) . . ?
S2 Fe2 Fe1 54.02(3) . . ?
S1 Fe2 Fe1 53.91(3) . . ?
C21 S1 Fe2 112.40(16) . . ?
C21 S1 Fe1 114.26(16) . . ?
Fe2 S1 Fe1 72.39(4) . . ?
C23 S2 Fe2 113.91(19) . . ?
C23 S2 Fe1 112.06(18) . . ?
Fe2 S2 Fe1 72.39(4) . . ?
C25 O1 Fe1 122.7(2) . . ?
C25 O2 Fe2 123.0(2) . . ?
C29 N1 C32 128.4(4) . . ?
C32 N2 C33 120.1(4) . . ?
C2 C1 C5 108.0 . . ?
C2 C1 C6 125.9(4) . . ?
C5 C1 C6 126.0(4) . . ?
C2 C1 Fe1 70.64(12) . . ?
C5 C1 Fe1 69.98(12) . . ?
C6 C1 Fe1 127.1(3) . . ?
C3 C2 C1 108.0 . . ?
C3 C2 C7 125.5(4) . . ?
C1 C2 C7 126.4(4) . . ?
C3 C2 Fe1 70.21(11) . . ?
C1 C2 Fe1 70.14(11) . . ?
C7 C2 Fe1 129.0(3) . . ?
C4 C3 C2 108.0 . . ?
C4 C3 C8 126.8(3) . . ?
C2 C3 C8 125.2(3) . . ?
C4 C3 Fe1 69.98(12) . . ?
C2 C3 Fe1 70.58(12) . . ?
C8 C3 Fe1 125.4(3) . . ?
C3 C4 C5 108.0 . . ?
C3 C4 C9 125.0(3) . . ?
C5 C4 C9 127.0(3) . . ?
C3 C4 Fe1 70.68(12) . . ?
C5 C4 Fe1 70.24(11) . . ?
C9 C4 Fe1 125.5(3) . . ?
C4 C5 C1 108.0 . . ?
C4 C5 C10 126.0(4) . . ?
C1 C5 C10 125.7(4) . . ?
C4 C5 Fe1 70.32(11) . . ?
C1 C5 Fe1 70.65(12) . . ?
C10 C5 Fe1 129.7(3) . . ?
C12 C11 C15 108.0 . . ?
C12 C11 C16 126.4(3) . . ?
C15 C11 C16 125.6(3) . . ?
C12 C11 Fe2 71.83(11) . . ?
C15 C11 Fe2 69.18(11) . . ?
C16 C11 Fe2 124.9(3) . . ?
C11 C12 C13 108.0 . . ?
C11 C12 C17 124.7(3) . . ?
C13 C12 C17 127.1(3) . . ?
C11 C12 Fe2 69.16(11) . . ?
C13 C12 Fe2 70.47(11) . . ?
C17 C12 Fe2 130.4(3) . . ?
C14 C13 C12 108.0 . . ?
C14 C13 C18 126.3(3) . . ?
C12 C13 C18 125.7(3) . . ?
C14 C13 Fe2 68.99(11) . . ?
C12 C13 Fe2 70.79(11) . . ?
C18 C13 Fe2 127.9(3) . . ?
C15 C14 C13 108.0 . . ?
C15 C14 C19 125.6(3) . . ?
C13 C14 C19 125.9(3) . . ?
C15 C14 Fe2 69.42(11) . . ?
C13 C14 Fe2 71.88(11) . . ?
C19 C14 Fe2 130.7(3) . . ?
C14 C15 C11 108.0 . . ?
C14 C15 C20 126.7(3) . . ?
C11 C15 C20 125.3(3) . . ?
C14 C15 Fe2 70.89(11) . . ?
C11 C15 Fe2 71.20(11) . . ?
C20 C15 Fe2 124.8(3) . . ?
C22 C21 S1 109.6(4) . . ?
C24 C23 S2 109.2(4) . . ?
O1 C25 O2 124.8(3) . . ?
O1 C25 C26 117.0(3) . . ?
O2 C25 C26 118.2(3) . . ?
C31 C26 C27 118.9(4) . . ?
C31 C26 C25 120.4(4) . . ?
C27 C26 C25 120.7(4) . . ?
C28 C27 C26 120.7(4) . . ?
C29 C28 C27 120.0(4) . . ?
N1 C29 C28 124.6(4) . . ?
N1 C29 C30 116.4(4) . . ?
C28 C29 C30 119.1(4) . . ?
C31 C30 C29 120.8(4) . . ?
C30 C31 C26 120.5(4) . . ?
O3 C32 N2 123.3(4) . . ?
O3 C32 N1 124.3(4) . . ?
N2 C32 N1 112.4(4) . . ?
N2 C33 C34 112.4(4) . . ?
C47 C34 C35 119.7(4) . . ?
C47 C34 C33 119.3(4) . . ?
C35 C34 C33 121.0(4) . . ?
C34 C35 C40 119.5(4) . . ?
C34 C35 C36 122.9(5) . . ?
C40 C35 C36 117.5(5) . . ?
C37 C36 C35 119.8(6) . . ?
C36 C37 C38 122.4(6) . . ?
C39 C38 C37 120.3(6) . . ?
C38 C39 C40 120.7(6) . . ?
C41 C40 C35 119.9(4) . . ?
C41 C40 C39 120.9(5) . . ?
C35 C40 C39 119.2(5) . . ?
C40 C41 C42 121.6(4) . . ?
C41 C42 C47 118.7(4) . . ?
C41 C42 C43 121.8(4) . . ?
C47 C42 C43 119.5(4) . . ?
C44 C43 C42 120.6(5) . . ?
C43 C44 C45 120.4(5) . . ?
C46 C45 C44 121.2(5) . . ?
C45 C46 C47 121.1(5) . . ?
C34 C47 C42 120.2(4) . . ?
C34 C47 C46 122.7(4) . . ?
C42 C47 C46 117.1(4) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.734
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.081
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5c
_database_code_depnum_ccdc_archive 'CCDC 1415235'
_audit_update_record             
;
2015-11-06 deposited with the CCDC.
2015-11-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H57 F6 N2 O3 P Ru2 S2'
_chemical_formula_weight         1109.18

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'
F F 0.0171 0.0103 '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'
Ru Ru -1.2594 0.8363 '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  '

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                   9.5698(3)
_cell_length_b                   33.4071(11)
_cell_length_c                   15.0363(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.2550(10)
_cell_angle_gamma                90.00
_cell_volume                     4744.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2264
_exptl_absorpt_coefficient_mu    0.824
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.7669
_exptl_absorpt_correction_T_max  0.9370
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            63927
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.24
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8351
_reflns_number_gt                7165
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_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'

_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)+(0.0438P)²+8.2571P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8351
_refine_ls_number_parameters     552
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.0891
_refine_ls_wR_factor_gt          0.0856
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.001
_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
P1 P 0.78837(12) 0.06620(3) 0.72057(8) 0.0472(3) Uani 1 1 d . . .
Ru1 Ru 0.70636(3) 0.059850(8) 0.227543(17) 0.02346(8) Uani 1 1 d . . .
Ru2 Ru 0.69141(3) 0.134173(8) 0.297278(18) 0.02586(9) Uani 1 1 d . . .
S1 S 0.63231(9) 0.07553(3) 0.36178(6) 0.0306(2) Uani 1 1 d . . .
S2 S 0.77395(9) 0.11842(2) 0.16501(5) 0.02554(18) Uani 1 1 d . . .
O1 O 0.4977(2) 0.07222(7) 0.16132(14) 0.0263(5) Uani 1 1 d . . .
O2 O 0.4854(2) 0.13324(7) 0.22236(15) 0.0300(5) Uani 1 1 d . . .
O3 O -0.0903(3) 0.20705(8) -0.0496(2) 0.0484(7) Uani 1 1 d . . .
N1 N -0.0617(3) 0.14009(9) -0.0762(2) 0.0369(7) Uani 1 1 d . . .
H1A H -0.0991 0.1199 -0.1094 0.044 Uiso 1 1 calc R . .
N2 N -0.2269(3) 0.17688(10) -0.1677(2) 0.0455(8) Uani 1 1 d . . .
H2A H -0.2391 0.1554 -0.2019 0.055 Uiso 1 1 calc R . .
F1 F 0.9097(4) 0.05669(13) 0.8017(3) 0.1389(18) Uani 1 1 d . . .
F2 F 0.6994(4) 0.08344(10) 0.7913(2) 0.1000(12) Uani 1 1 d . . .
F3 F 0.6687(4) 0.07724(11) 0.6423(2) 0.1012(11) Uani 1 1 d . . .
F4 F 0.8526(4) 0.11013(10) 0.7141(2) 0.0910(10) Uani 1 1 d . . .
F5 F 0.8811(5) 0.05163(13) 0.6515(3) 0.1332(16) Uani 1 1 d . . .
F6 F 0.7254(4) 0.02354(9) 0.7290(2) 0.0979(11) Uani 1 1 d . . .
C1 C 0.7460(3) -0.00199(8) 0.27876(16) 0.0403(9) Uani 1 1 d G . .
C2 C 0.7082(3) -0.00374(8) 0.18325(16) 0.0347(8) Uani 1 1 d G . .
C3 C 0.8112(2) 0.01823(7) 0.14470(15) 0.0297(8) Uani 1 1 d G . .
C4 C 0.9126(2) 0.03358(8) 0.21639(16) 0.0314(8) Uani 1 1 d G . .
C5 C 0.8723(3) 0.02107(8) 0.29924(16) 0.0404(9) Uani 1 1 d G . .
C6 C 0.6742(6) -0.02433(13) 0.3454(3) 0.0670(14) Uani 1 1 d . . .
H6A H 0.7149 -0.0512 0.3544 0.100 Uiso 1 1 calc R . .
H6B H 0.5727 -0.0264 0.3223 0.100 Uiso 1 1 calc R . .
H6C H 0.6881 -0.0099 0.4029 0.100 Uiso 1 1 calc R . .
C7 C 0.5824(5) -0.02527(13) 0.1338(3) 0.0549(12) Uani 1 1 d . . .
H7A H 0.6090 -0.0528 0.1214 0.082 Uiso 1 1 calc R . .
H7B H 0.5488 -0.0115 0.0769 0.082 Uiso 1 1 calc R . .
H7C H 0.5069 -0.0257 0.1708 0.082 Uiso 1 1 calc R . .
C8 C 0.8212(4) 0.02079(12) 0.0468(3) 0.0412(9) Uani 1 1 d . . .
H8A H 0.8750 -0.0021 0.0297 0.062 Uiso 1 1 calc R . .
H8B H 0.8694 0.0457 0.0350 0.062 Uiso 1 1 calc R . .
H8C H 0.7259 0.0205 0.0113 0.062 Uiso 1 1 calc R . .
C9 C 1.0474(4) 0.05470(12) 0.2062(3) 0.0467(10) Uani 1 1 d . . .
H9A H 1.1219 0.0349 0.2028 0.070 Uiso 1 1 calc R . .
H9B H 1.0759 0.0722 0.2583 0.070 Uiso 1 1 calc R . .
H9C H 1.0324 0.0708 0.1510 0.070 Uiso 1 1 calc R . .
C10 C 0.9550(5) 0.02784(15) 0.3922(3) 0.0617(13) Uani 1 1 d . . .
H10A H 1.0228 0.0059 0.4074 0.093 Uiso 1 1 calc R . .
H10B H 0.8898 0.0287 0.4361 0.093 Uiso 1 1 calc R . .
H10C H 1.0062 0.0533 0.3933 0.093 Uiso 1 1 calc R . .
C11 C 0.6665(3) 0.19631(8) 0.34176(18) 0.0396(9) Uani 1 1 d G . .
C12 C 0.7871(3) 0.19408(8) 0.29761(17) 0.0363(9) Uani 1 1 d G . .
C13 C 0.8857(3) 0.16721(8) 0.34706(17) 0.0360(9) Uani 1 1 d G . .
C14 C 0.8261(3) 0.15283(8) 0.42177(16) 0.0391(9) Uani 1 1 d G . .
C15 C 0.6906(3) 0.17081(8) 0.41850(17) 0.0411(9) Uani 1 1 d G . .
C16 C 0.5364(5) 0.22069(14) 0.3115(4) 0.0633(14) Uani 1 1 d . . .
H16A H 0.5478 0.2473 0.3394 0.095 Uiso 1 1 calc R . .
H16B H 0.4543 0.2073 0.3297 0.095 Uiso 1 1 calc R . .
H16C H 0.5219 0.2235 0.2458 0.095 Uiso 1 1 calc R . .
C17 C 0.8094(5) 0.21783(12) 0.2165(3) 0.0528(12) Uani 1 1 d . . .
H17A H 0.8533 0.2436 0.2358 0.079 Uiso 1 1 calc R . .
H17B H 0.7180 0.2226 0.1781 0.079 Uiso 1 1 calc R . .
H17C H 0.8714 0.2029 0.1825 0.079 Uiso 1 1 calc R . .
C18 C 1.0327(4) 0.15845(14) 0.3281(3) 0.0510(11) Uani 1 1 d . . .
H18A H 1.0992 0.1781 0.3593 0.077 Uiso 1 1 calc R . .
H18B H 1.0332 0.1601 0.2631 0.077 Uiso 1 1 calc R . .
H18C H 1.0610 0.1315 0.3496 0.077 Uiso 1 1 calc R . .
C19 C 0.8991(5) 0.12675(14) 0.4969(3) 0.0586(12) Uani 1 1 d . . .
H19A H 0.9517 0.1436 0.5441 0.088 Uiso 1 1 calc R . .
H19B H 0.9648 0.1086 0.4733 0.088 Uiso 1 1 calc R . .
H19C H 0.8283 0.1111 0.5221 0.088 Uiso 1 1 calc R . .
C20 C 0.5937(6) 0.16680(17) 0.4873(3) 0.0710(15) Uani 1 1 d . . .
H20A H 0.6170 0.1874 0.5338 0.106 Uiso 1 1 calc R . .
H20B H 0.6055 0.1402 0.5152 0.106 Uiso 1 1 calc R . .
H20C H 0.4953 0.1702 0.4579 0.106 Uiso 1 1 calc R . .
C21 C 0.4403(4) 0.06852(14) 0.3573(3) 0.0455(10) Uani 1 1 d . . .
H21A H 0.3912 0.0943 0.3422 0.055 Uiso 1 1 calc R . .
H21B H 0.4049 0.0491 0.3092 0.055 Uiso 1 1 calc R . .
C22 C 0.4079(5) 0.05392(19) 0.4437(3) 0.0767(17) Uani 1 1 d . . .
H22A H 0.3053 0.0504 0.4393 0.115 Uiso 1 1 calc R . .
H22B H 0.4410 0.0734 0.4911 0.115 Uiso 1 1 calc R . .
H22C H 0.4555 0.0282 0.4583 0.115 Uiso 1 1 calc R . .
C23 C 0.6571(4) 0.13925(11) 0.0667(2) 0.0325(8) Uani 1 1 d . . .
H23A H 0.5693 0.1490 0.0863 0.039 Uiso 1 1 calc R . .
H23B H 0.7047 0.1625 0.0439 0.039 Uiso 1 1 calc R . .
C24 C 0.6181(4) 0.10979(12) -0.0092(2) 0.0418(9) Uani 1 1 d . . .
H24A H 0.5556 0.1228 -0.0588 0.063 Uiso 1 1 calc R . .
H24B H 0.5693 0.0868 0.0124 0.063 Uiso 1 1 calc R . .
H24C H 0.7042 0.1006 -0.0304 0.063 Uiso 1 1 calc R . .
C25 C 0.4370(3) 0.10531(10) 0.1698(2) 0.0261(7) Uani 1 1 d . . .
C26 C 0.2992(3) 0.11294(10) 0.1104(2) 0.0276(7) Uani 1 1 d . . .
C27 C 0.2505(3) 0.08751(11) 0.0396(2) 0.0319(8) Uani 1 1 d . . .
H27A H 0.3003 0.0634 0.0325 0.038 Uiso 1 1 calc R . .
C28 C 0.1308(4) 0.09671(11) -0.0207(2) 0.0324(8) Uani 1 1 d . . .
H28A H 0.0994 0.0792 -0.0696 0.039 Uiso 1 1 calc R . .
C29 C 0.0556(3) 0.13155(11) -0.0101(2) 0.0318(8) Uani 1 1 d . . .
C30 C 0.0998(4) 0.15631(11) 0.0632(2) 0.0350(8) Uani 1 1 d . . .
H30A H 0.0460 0.1793 0.0731 0.042 Uiso 1 1 calc R . .
C31 C 0.2224(3) 0.14729(11) 0.1218(2) 0.0318(8) Uani 1 1 d . . .
H31A H 0.2546 0.1648 0.1705 0.038 Uiso 1 1 calc R . .
C32 C -0.1245(4) 0.17726(12) -0.0943(3) 0.0362(9) Uani 1 1 d . . .
C33 C -0.3171(4) 0.21166(12) -0.1910(3) 0.0430(10) Uani 1 1 d . . .
H33A H -0.3339 0.2151 -0.2572 0.052 Uiso 1 1 calc R . .
H33B H -0.2679 0.2359 -0.1639 0.052 Uiso 1 1 calc R . .
C34 C -0.4591(4) 0.20760(11) -0.1580(3) 0.0391(9) Uani 1 1 d . . .
C35 C -0.5636(4) 0.18268(11) -0.2071(3) 0.0367(9) Uani 1 1 d . . .
C36 C -0.5421(4) 0.16058(12) -0.2848(3) 0.0435(10) Uani 1 1 d . . .
H36A H -0.4536 0.1622 -0.3056 0.052 Uiso 1 1 calc R . .
C37 C -0.6471(5) 0.13701(13) -0.3300(3) 0.0503(11) Uani 1 1 d . . .
H37A H -0.6302 0.1226 -0.3817 0.060 Uiso 1 1 calc R . .
C38 C -0.7788(5) 0.13358(14) -0.3017(3) 0.0553(12) Uani 1 1 d . . .
H38A H -0.8499 0.1167 -0.3334 0.066 Uiso 1 1 calc R . .
C39 C -0.8041(4) 0.15418(14) -0.2295(3) 0.0525(11) Uani 1 1 d . . .
H39A H -0.8947 0.1523 -0.2117 0.063 Uiso 1 1 calc R . .
C40 C -0.6986(4) 0.17897(12) -0.1784(3) 0.0420(10) Uani 1 1 d . . .
C41 C -0.7234(5) 0.20010(13) -0.1035(3) 0.0520(11) Uani 1 1 d . . .
H41A H -0.8140 0.1981 -0.0856 0.062 Uiso 1 1 calc R . .
C42 C -0.6222(5) 0.22407(12) -0.0534(3) 0.0483(11) Uani 1 1 d . . .
C43 C -0.6512(6) 0.24518(14) 0.0238(3) 0.0650(14) Uani 1 1 d . . .
H43A H -0.7413 0.2423 0.0419 0.078 Uiso 1 1 calc R . .
C44 C -0.5544(7) 0.26901(16) 0.0715(4) 0.0753(16) Uani 1 1 d . . .
H44A H -0.5766 0.2832 0.1221 0.090 Uiso 1 1 calc R . .
C45 C -0.4184(7) 0.27294(14) 0.0460(3) 0.0709(16) Uani 1 1 d . . .
H45A H -0.3497 0.2897 0.0802 0.085 Uiso 1 1 calc R . .
C46 C -0.3853(5) 0.25313(12) -0.0264(3) 0.0560(12) Uani 1 1 d . . .
H46A H -0.2931 0.2560 -0.0415 0.067 Uiso 1 1 calc R . .
C47 C -0.4862(4) 0.22801(11) -0.0805(3) 0.0436(10) Uani 1 1 d . . .


_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
P1 F3 1.548(3) . ?
P1 F5 1.549(4) . ?
P1 F6 1.560(3) . ?
P1 F2 1.574(3) . ?
P1 F1 1.576(3) . ?
P1 F4 1.600(3) . ?
Ru1 O1 2.124(2) . ?
Ru1 C5 2.193(3) . ?
Ru1 C4 2.191(2) . ?
Ru1 C1 2.216(3) . ?
Ru1 C3 2.212(2) . ?
Ru1 C2 2.227(3) . ?
Ru1 S1 2.3045(9) . ?
Ru1 S2 2.3079(8) . ?
Ru1 Ru2 2.7080(4) . ?
Ru2 O2 2.108(2) . ?
Ru2 C14 2.186(3) . ?
Ru2 C13 2.188(3) . ?
Ru2 C15 2.197(3) . ?
Ru2 C12 2.200(3) . ?
Ru2 C11 2.206(3) . ?
Ru2 S1 2.2966(9) . ?
Ru2 S2 2.3156(9) . ?
S1 C21 1.843(4) . ?
S2 C23 1.840(3) . ?
O1 C25 1.265(4) . ?
O2 C25 1.262(4) . ?
O3 C32 1.216(5) . ?
N1 C32 1.387(5) . ?
N1 C29 1.404(4) . ?
N2 C32 1.354(5) . ?
N2 C33 1.456(5) . ?
C1 C5 1.4245(19) . ?
C1 C2 1.4246(18) . ?
C1 C6 1.501(5) . ?
C2 C3 1.4246(19) . ?
C2 C7 1.494(5) . ?
C3 C4 1.4246(19) . ?
C3 C8 1.494(4) . ?
C4 C5 1.4247(19) . ?
C4 C9 1.500(4) . ?
C5 C10 1.508(5) . ?
C11 C15 1.4228(19) . ?
C11 C12 1.4228(19) . ?
C11 C16 1.496(5) . ?
C12 C13 1.4227(19) . ?
C12 C17 1.499(5) . ?
C13 C14 1.4227(19) . ?
C13 C18 1.508(5) . ?
C14 C15 1.4227(19) . ?
C14 C19 1.506(5) . ?
C15 C20 1.503(5) . ?
C21 C22 1.466(6) . ?
C23 C24 1.508(5) . ?
C25 C26 1.490(5) . ?
C26 C27 1.383(5) . ?
C26 C31 1.388(5) . ?
C27 C28 1.377(5) . ?
C28 C29 1.390(5) . ?
C29 C30 1.389(5) . ?
C30 C31 1.382(5) . ?
C33 C34 1.525(5) . ?
C34 C47 1.409(6) . ?
C34 C35 1.415(5) . ?
C35 C36 1.424(6) . ?
C35 C40 1.432(5) . ?
C36 C37 1.368(6) . ?
C37 C38 1.399(6) . ?
C38 C39 1.340(6) . ?
C39 C40 1.430(6) . ?
C40 C41 1.382(6) . ?
C41 C42 1.383(6) . ?
C42 C43 1.424(6) . ?
C42 C47 1.431(6) . ?
C43 C44 1.339(8) . ?
C44 C45 1.421(8) . ?
C45 C46 1.354(7) . ?
C46 C47 1.431(6) . ?

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
F3 P1 F5 89.9(2) . . ?
F3 P1 F6 91.81(19) . . ?
F5 P1 F6 92.2(2) . . ?
F3 P1 F2 90.7(2) . . ?
F5 P1 F2 176.5(2) . . ?
F6 P1 F2 91.2(2) . . ?
F3 P1 F1 177.7(2) . . ?
F5 P1 F1 91.5(3) . . ?
F6 P1 F1 89.9(2) . . ?
F2 P1 F1 87.8(3) . . ?
F3 P1 F4 88.8(2) . . ?
F5 P1 F4 88.9(2) . . ?
F6 P1 F4 178.77(19) . . ?
F2 P1 F4 87.72(18) . . ?
F1 P1 F4 89.4(2) . . ?
O1 Ru1 C5 153.78(9) . . ?
O1 Ru1 C4 146.38(9) . . ?
C5 Ru1 C4 37.93(5) . . ?
O1 Ru1 C1 116.09(9) . . ?
C5 Ru1 C1 37.69(5) . . ?
C4 Ru1 C1 63.08(8) . . ?
O1 Ru1 C3 109.61(8) . . ?
C5 Ru1 C3 63.10(8) . . ?
C4 Ru1 C3 37.75(5) . . ?
C1 Ru1 C3 62.74(8) . . ?
O1 Ru1 C2 95.60(9) . . ?
C5 Ru1 C2 62.85(8) . . ?
C4 Ru1 C2 62.89(8) . . ?
C1 Ru1 C2 37.40(5) . . ?
C3 Ru1 C2 37.43(5) . . ?
O1 Ru1 S1 88.16(6) . . ?
C5 Ru1 S1 90.23(7) . . ?
C4 Ru1 S1 124.46(7) . . ?
C1 Ru1 S1 88.11(7) . . ?
C3 Ru1 S1 150.15(7) . . ?
C2 Ru1 S1 119.81(6) . . ?
O1 Ru1 S2 87.03(6) . . ?
C5 Ru1 S2 118.22(7) . . ?
C4 Ru1 S2 89.63(7) . . ?
C1 Ru1 S2 152.67(7) . . ?
C3 Ru1 S2 96.96(6) . . ?
C2 Ru1 S2 132.11(6) . . ?
S1 Ru1 S2 108.06(3) . . ?
O1 Ru1 Ru2 84.20(6) . . ?
C5 Ru1 Ru2 115.49(7) . . ?
C4 Ru1 Ru2 120.09(6) . . ?
C1 Ru1 Ru2 137.47(7) . . ?
C3 Ru1 Ru2 148.36(6) . . ?
C2 Ru1 Ru2 173.61(6) . . ?
S1 Ru1 Ru2 53.81(2) . . ?
S2 Ru1 Ru2 54.28(2) . . ?
O2 Ru2 C14 146.51(9) . . ?
O2 Ru2 C13 149.39(9) . . ?
C14 Ru2 C13 37.96(5) . . ?
O2 Ru2 C15 108.90(9) . . ?
C14 Ru2 C15 37.89(5) . . ?
C13 Ru2 C15 63.33(8) . . ?
O2 Ru2 C12 111.57(9) . . ?
C14 Ru2 C12 63.31(8) . . ?
C13 Ru2 C12 37.83(5) . . ?
C15 Ru2 C12 63.14(8) . . ?
O2 Ru2 C11 92.21(9) . . ?
C14 Ru2 C11 63.23(8) . . ?
C13 Ru2 C11 63.19(8) . . ?
C15 Ru2 C11 37.71(5) . . ?
C12 Ru2 C11 37.68(5) . . ?
O2 Ru2 S1 86.58(7) . . ?
C14 Ru2 S1 91.89(7) . . ?
C13 Ru2 S1 122.63(7) . . ?
C15 Ru2 S1 95.22(7) . . ?
C12 Ru2 S1 154.88(7) . . ?
C11 Ru2 S1 128.96(7) . . ?
O2 Ru2 S2 87.52(7) . . ?
C14 Ru2 S2 124.38(7) . . ?
C13 Ru2 S2 91.14(7) . . ?
C15 Ru2 S2 152.44(7) . . ?
C12 Ru2 S2 90.54(7) . . ?
C11 Ru2 S2 122.88(7) . . ?
S1 Ru2 S2 108.06(3) . . ?
O2 Ru2 Ru1 83.27(6) . . ?
C14 Ru2 Ru1 122.17(7) . . ?
C13 Ru2 Ru1 120.00(7) . . ?
C15 Ru2 Ru1 147.11(7) . . ?
C12 Ru2 Ru1 141.90(7) . . ?
C11 Ru2 Ru1 174.50(7) . . ?
S1 Ru2 Ru1 54.08(2) . . ?
S2 Ru2 Ru1 54.02(2) . . ?
C21 S1 Ru2 113.88(14) . . ?
C21 S1 Ru1 112.61(13) . . ?
Ru2 S1 Ru1 72.11(3) . . ?
C23 S2 Ru1 118.29(12) . . ?
C23 S2 Ru2 110.89(12) . . ?
Ru1 S2 Ru2 71.70(2) . . ?
C25 O1 Ru1 122.4(2) . . ?
C25 O2 Ru2 124.3(2) . . ?
C32 N1 C29 126.3(3) . . ?
C32 N2 C33 120.8(4) . . ?
C5 C1 C2 108.0 . . ?
C5 C1 C6 126.0(3) . . ?
C2 C1 C6 125.7(3) . . ?
C5 C1 Ru1 70.30(9) . . ?
C2 C1 Ru1 71.73(9) . . ?
C6 C1 Ru1 128.6(2) . . ?
C1 C2 C3 108.0 . . ?
C1 C2 C7 125.1(2) . . ?
C3 C2 C7 126.9(2) . . ?
C1 C2 Ru1 70.87(9) . . ?
C3 C2 Ru1 70.70(9) . . ?
C7 C2 Ru1 124.3(2) . . ?
C4 C3 C2 108.0 . . ?
C4 C3 C8 125.6(2) . . ?
C2 C3 C8 126.1(2) . . ?
C4 C3 Ru1 70.31(10) . . ?
C2 C3 Ru1 71.87(9) . . ?
C8 C3 Ru1 128.8(2) . . ?
C3 C4 C5 108.0 . . ?
C3 C4 C9 125.8(2) . . ?
C5 C4 C9 125.8(2) . . ?
C3 C4 Ru1 71.93(9) . . ?
C5 C4 Ru1 71.14(10) . . ?
C9 C4 Ru1 128.3(2) . . ?
C1 C5 C4 108.0 . . ?
C1 C5 C10 125.6(3) . . ?
C4 C5 C10 126.2(3) . . ?
C1 C5 Ru1 72.01(10) . . ?
C4 C5 Ru1 70.94(9) . . ?
C10 C5 Ru1 126.7(2) . . ?
C15 C11 C12 108.0 . . ?
C15 C11 C16 126.2(3) . . ?
C12 C11 C16 125.8(3) . . ?
C15 C11 Ru2 70.80(10) . . ?
C12 C11 Ru2 70.97(9) . . ?
C16 C11 Ru2 123.1(2) . . ?
C13 C12 C11 108.0 . . ?
C13 C12 C17 126.1(3) . . ?
C11 C12 C17 125.8(3) . . ?
C13 C12 Ru2 70.63(10) . . ?
C11 C12 Ru2 71.35(9) . . ?
C17 C12 Ru2 126.4(2) . . ?
C12 C13 C14 108.0 . . ?
C12 C13 C18 125.7(3) . . ?
C14 C13 C18 126.0(3) . . ?
C12 C13 Ru2 71.55(9) . . ?
C14 C13 Ru2 70.93(10) . . ?
C18 C13 Ru2 127.2(2) . . ?
C13 C14 C15 108.0 . . ?
C13 C14 C19 126.2(3) . . ?
C15 C14 C19 125.5(3) . . ?
C13 C14 Ru2 71.11(9) . . ?
C15 C14 Ru2 71.46(9) . . ?
C19 C14 Ru2 128.0(2) . . ?
C14 C15 C11 108.0 . . ?
C14 C15 C20 126.8(3) . . ?
C11 C15 C20 125.0(3) . . ?
C14 C15 Ru2 70.65(9) . . ?
C11 C15 Ru2 71.49(9) . . ?
C20 C15 Ru2 127.3(2) . . ?
C22 C21 S1 111.2(3) . . ?
C24 C23 S2 113.9(3) . . ?
O1 C25 O2 125.5(3) . . ?
O1 C25 C26 117.8(3) . . ?
O2 C25 C26 116.7(3) . . ?
C27 C26 C31 118.9(3) . . ?
C27 C26 C25 120.8(3) . . ?
C31 C26 C25 120.2(3) . . ?
C28 C27 C26 120.7(3) . . ?
C27 C28 C29 120.2(3) . . ?
C30 C29 C28 119.5(3) . . ?
C30 C29 N1 123.2(3) . . ?
C28 C29 N1 117.3(3) . . ?
C29 C30 C31 119.6(3) . . ?
C30 C31 C26 120.9(3) . . ?
O3 C32 N2 123.6(4) . . ?
O3 C32 N1 123.7(3) . . ?
N2 C32 N1 112.6(3) . . ?
N2 C33 C34 112.1(3) . . ?
C47 C34 C35 120.5(4) . . ?
C47 C34 C33 121.2(4) . . ?
C35 C34 C33 118.3(4) . . ?
C36 C35 C34 123.4(3) . . ?
C36 C35 C40 117.3(4) . . ?
C34 C35 C40 119.3(4) . . ?
C35 C36 C37 120.9(4) . . ?
C38 C37 C36 121.5(4) . . ?
C39 C38 C37 119.6(4) . . ?
C38 C39 C40 121.9(4) . . ?
C41 C40 C39 122.3(4) . . ?
C41 C40 C35 118.9(4) . . ?
C39 C40 C35 118.8(4) . . ?
C42 C41 C40 122.8(4) . . ?
C41 C42 C43 121.3(4) . . ?
C41 C42 C47 119.2(4) . . ?
C43 C42 C47 119.5(4) . . ?
C44 C43 C42 121.5(5) . . ?
C43 C44 C45 119.7(5) . . ?
C46 C45 C44 121.0(5) . . ?
C45 C46 C47 121.3(5) . . ?
C34 C47 C46 123.9(4) . . ?
C34 C47 C42 119.2(4) . . ?
C46 C47 C42 117.0(4) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.070
