# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_a
_database_code_depnum_ccdc_archive 'CCDC 997326'
_audit_update_record             
;
2014-04-15 deposited with the CCDC.
2014-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H46 Cl2 N2 O0 P4 Ru'
_chemical_formula_weight         1006.77

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'
P P 0.1023 0.0942 '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'
Ru Ru -1.2594 0.8363 '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                   11.113(3)
_cell_length_b                   11.793(2)
_cell_length_c                   20.606(5)
_cell_angle_alpha                77.458(7)
_cell_angle_beta                 74.385(8)
_cell_angle_gamma                69.773(7)
_cell_volume                     2417.5(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    6794
_cell_measurement_theta_min      2.0719
_cell_measurement_theta_max      27.4797

_exptl_crystal_description       Prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.870
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.100
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1032
_exptl_absorpt_coefficient_mu    0.605
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5033
_exptl_absorpt_process_details   'RIGAKU/MSC(2004), CrystalClear Version 1.3.6'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(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  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32287
_diffrn_reflns_av_R_equivalents  0.0823
_diffrn_reflns_av_sigmaI/netI    0.0888
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.05
_diffrn_reflns_theta_max         27.52
_reflns_number_total             11052
_reflns_number_gt                8309
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0599P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    CONSTR
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11052
_refine_ls_number_parameters     577
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1440
_refine_ls_wR_factor_gt          0.1191
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.004
_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
Ru1 Ru 0.32104(2) 0.37519(2) 1.278390(12) 0.02969(10) Uani 1 1 d . . .
C1 C 0.3178(3) 0.5428(3) 1.13630(17) 0.0377(8) Uani 1 1 d . . .
H1A H 0.2621 0.6270 1.1335 0.045 Uiso 1 1 calc R . .
H1B H 0.3674 0.5239 1.0914 0.045 Uiso 1 1 calc R . .
C2 C 0.5918(3) 0.4520(3) 1.14909(17) 0.0353(7) Uani 1 1 d . . .
C3 C 0.6858(4) 0.3567(4) 1.17726(19) 0.0452(9) Uani 1 1 d . . .
H3A H 0.6626 0.3145 1.2200 0.054 Uiso 1 1 calc R . .
C4 C 0.8151(4) 0.3247(4) 1.1409(2) 0.0595(12) Uani 1 1 d . . .
H4A H 0.8780 0.2604 1.1597 0.071 Uiso 1 1 calc R . .
C5 C 0.8517(4) 0.3863(4) 1.0780(2) 0.0577(11) Uani 1 1 d . . .
H5A H 0.9387 0.3636 1.0546 0.069 Uiso 1 1 calc R . .
C6 C 0.7598(4) 0.4816(4) 1.0496(2) 0.0574(11) Uani 1 1 d . . .
H6A H 0.7840 0.5236 1.0070 0.069 Uiso 1 1 calc R . .
C7 C 0.6296(4) 0.5146(4) 1.08575(18) 0.0482(10) Uani 1 1 d . . .
H7A H 0.5673 0.5797 1.0670 0.058 Uiso 1 1 calc R . .
C8 C 0.4247(3) 0.6495(3) 1.21851(19) 0.0405(8) Uani 1 1 d . . .
C9 C 0.4563(4) 0.6474(4) 1.2799(2) 0.0496(10) Uani 1 1 d . . .
H9A H 0.4682 0.5762 1.3108 0.059 Uiso 1 1 calc R . .
C10 C 0.4699(5) 0.7496(5) 1.2953(3) 0.0680(13) Uani 1 1 d . . .
H10A H 0.4899 0.7483 1.3365 0.082 Uiso 1 1 calc R . .
C11 C 0.4532(5) 0.8545(5) 1.2483(4) 0.0795(17) Uani 1 1 d . . .
H11A H 0.4643 0.9233 1.2578 0.095 Uiso 1 1 calc R . .
C12 C 0.4201(5) 0.8588(4) 1.1871(3) 0.0768(16) Uani 1 1 d . . .
H12A H 0.4066 0.9305 1.1565 0.092 Uiso 1 1 calc R . .
C13 C 0.4076(4) 0.7554(4) 1.1726(3) 0.0584(11) Uani 1 1 d . . .
H13A H 0.3874 0.7568 1.1314 0.070 Uiso 1 1 calc R . .
C14 C 0.2671(4) 0.3223(3) 1.12277(17) 0.0390(8) Uani 1 1 d . . .
C15 C 0.3917(4) 0.2857(4) 1.0817(2) 0.0558(11) Uani 1 1 d . . .
H15A H 0.4558 0.3188 1.0827 0.067 Uiso 1 1 calc R . .
C16 C 0.4196(6) 0.1991(5) 1.0391(2) 0.0756(15) Uani 1 1 d . . .
H16A H 0.5032 0.1745 1.0119 0.091 Uiso 1 1 calc R . .
C17 C 0.3266(7) 0.1490(5) 1.0363(3) 0.0872(19) Uani 1 1 d . . .
H17A H 0.3459 0.0932 1.0065 0.105 Uiso 1 1 calc R . .
C18 C 0.2051(6) 0.1828(5) 1.0781(3) 0.0863(18) Uani 1 1 d . . .
H18A H 0.1425 0.1469 1.0782 0.104 Uiso 1 1 calc R . .
C19 C 0.1751(4) 0.2697(4) 1.1201(2) 0.0585(11) Uani 1 1 d . . .
H19A H 0.0913 0.2935 1.1472 0.070 Uiso 1 1 calc R . .
C20 C 0.0555(3) 0.5187(3) 1.17525(18) 0.0383(8) Uani 1 1 d . . .
C21 C 0.0265(4) 0.6016(4) 1.11811(19) 0.0481(10) Uani 1 1 d . . .
H21A H 0.0939 0.6155 1.0825 0.058 Uiso 1 1 calc R . .
C22 C -0.1031(5) 0.6634(5) 1.1143(2) 0.0658(13) Uani 1 1 d . . .
H22A H -0.1225 0.7182 1.0759 0.079 Uiso 1 1 calc R . .
C23 C -0.2028(4) 0.6440(5) 1.1670(3) 0.0670(13) Uani 1 1 d . . .
H23A H -0.2894 0.6867 1.1642 0.080 Uiso 1 1 calc R . .
C24 C -0.1769(4) 0.5637(5) 1.2229(3) 0.0619(12) Uani 1 1 d . . .
H24A H -0.2456 0.5501 1.2578 0.074 Uiso 1 1 calc R . .
C25 C -0.0472(4) 0.5011(4) 1.2283(2) 0.0482(9) Uani 1 1 d . . .
H25A H -0.0295 0.4475 1.2674 0.058 Uiso 1 1 calc R . .
C26 C 0.0819(4) 0.3937(4) 1.40334(19) 0.0461(9) Uani 1 1 d . . .
H26A H 0.0872 0.3773 1.4509 0.055 Uiso 1 1 calc R . .
H26B H -0.0088 0.4159 1.3996 0.055 Uiso 1 1 calc R . .
C27 C 0.0832(4) 0.2053(3) 1.32906(18) 0.0391(8) Uani 1 1 d . . .
C28 C 0.1443(5) 0.1173(4) 1.2867(3) 0.0627(12) Uani 1 1 d . . .
H28A H 0.2352 0.0936 1.2722 0.075 Uiso 1 1 calc R . .
C29 C 0.0711(6) 0.0638(5) 1.2655(3) 0.0812(17) Uani 1 1 d . . .
H29A H 0.1132 0.0010 1.2390 0.097 Uiso 1 1 calc R . .
C30 C -0.0652(5) 0.1036(5) 1.2838(3) 0.0679(14) Uani 1 1 d . . .
H30A H -0.1141 0.0698 1.2679 0.081 Uiso 1 1 calc R . .
C31 C -0.1265(4) 0.1911(5) 1.3246(2) 0.0594(12) Uani 1 1 d . . .
H31A H -0.2176 0.2176 1.3368 0.071 Uiso 1 1 calc R . .
C32 C -0.0534(4) 0.2416(4) 1.3484(2) 0.0503(10) Uani 1 1 d . . .
H32A H -0.0960 0.3003 1.3775 0.060 Uiso 1 1 calc R . .
C33 C 0.2499(4) 0.1417(4) 1.42046(18) 0.0431(9) Uani 1 1 d . . .
C34 C 0.3756(4) 0.0634(4) 1.4069(2) 0.0542(10) Uani 1 1 d . . .
H34A H 0.4324 0.0765 1.3657 0.065 Uiso 1 1 calc R . .
C35 C 0.4170(5) -0.0352(4) 1.4549(3) 0.0725(15) Uani 1 1 d . . .
H35A H 0.5014 -0.0890 1.4450 0.087 Uiso 1 1 calc R . .
C36 C 0.3369(6) -0.0551(5) 1.5161(3) 0.0742(16) Uani 1 1 d . . .
H36A H 0.3667 -0.1212 1.5480 0.089 Uiso 1 1 calc R . .
C37 C 0.2126(7) 0.0227(5) 1.5304(2) 0.0816(17) Uani 1 1 d . . .
H37A H 0.1580 0.0100 1.5724 0.098 Uiso 1 1 calc R . .
C38 C 0.1668(6) 0.1208(5) 1.4826(2) 0.0746(15) Uani 1 1 d . . .
H38A H 0.0811 0.1722 1.4921 0.090 Uiso 1 1 calc R . .
C39 C 0.0279(4) 0.6410(4) 1.33032(19) 0.0418(8) Uani 1 1 d . . .
C40 C 0.0477(5) 0.7169(4) 1.2698(2) 0.0559(11) Uani 1 1 d . . .
H40A H 0.1314 0.7036 1.2423 0.067 Uiso 1 1 calc R . .
C41 C -0.0550(5) 0.8124(5) 1.2494(3) 0.0736(14) Uani 1 1 d . . .
H41A H -0.0408 0.8612 1.2078 0.088 Uiso 1 1 calc R . .
C42 C -0.1773(6) 0.8348(5) 1.2903(4) 0.0895(19) Uani 1 1 d . . .
H42A H -0.2462 0.8991 1.2764 0.107 Uiso 1 1 calc R . .
C43 C -0.1997(5) 0.7632(6) 1.3519(4) 0.0860(18) Uani 1 1 d . . .
H43A H -0.2831 0.7797 1.3799 0.103 Uiso 1 1 calc R . .
C44 C -0.0970(4) 0.6662(5) 1.3720(3) 0.0670(13) Uani 1 1 d . . .
H44A H -0.1118 0.6177 1.4136 0.080 Uiso 1 1 calc R . .
C45 C 0.2100(4) 0.5642(4) 1.41650(19) 0.0462(10) Uani 1 1 d . . .
C46 C 0.2772(4) 0.4792(5) 1.4649(2) 0.0612(12) Uani 1 1 d . . .
H46A H 0.2908 0.3963 1.4670 0.073 Uiso 1 1 calc R . .
C47 C 0.3231(5) 0.5203(7) 1.5097(2) 0.0832(19) Uani 1 1 d . . .
H47A H 0.3674 0.4650 1.5415 0.100 Uiso 1 1 calc R . .
C48 C 0.3022(6) 0.6424(8) 1.5060(3) 0.093(2) Uani 1 1 d . . .
H48A H 0.3352 0.6688 1.5350 0.112 Uiso 1 1 calc R . .
C49 C 0.2354(6) 0.7261(6) 1.4619(3) 0.0857(19) Uani 1 1 d . . .
H49A H 0.2195 0.8089 1.4616 0.103 Uiso 1 1 calc R . .
C50 C 0.1909(5) 0.6859(5) 1.4167(2) 0.0633(13) Uani 1 1 d . . .
H50A H 0.1465 0.7434 1.3856 0.076 Uiso 1 1 calc R . .
C51 C 0.4452(4) 0.2237(4) 1.23721(18) 0.0395(8) Uani 1 1 d . . .
C52 C 0.4519(3) 0.3349(3) 1.33961(17) 0.0360(8) Uani 1 1 d . . .
N1 N 0.5139(4) 0.1343(3) 1.2172(2) 0.0634(10) Uani 1 1 d . . .
N2 N 0.5316(3) 0.3136(3) 1.36958(17) 0.0554(9) Uani 1 1 d . . .
P1 P 0.42433(8) 0.50522(8) 1.19883(4) 0.0326(2) Uani 1 1 d . . .
P2 P 0.22529(9) 0.43358(9) 1.18128(4) 0.0329(2) Uani 1 1 d . . .
P3 P 0.18894(9) 0.26664(9) 1.35635(4) 0.0343(2) Uani 1 1 d . . .
P4 P 0.16290(9) 0.50972(9) 1.35385(5) 0.0358(2) Uani 1 1 d . . .
C53A C 0.2513(9) 0.8875(7) 0.9273(4) 0.195(5) Uani 0.50 1 d PD A 1
H53A H 0.3182 0.9283 0.9146 0.234 Uiso 0.50 1 calc PR A 1
H53B H 0.2831 0.8140 0.9059 0.234 Uiso 0.50 1 calc PR A 1
Cl1A Cl 0.1041(8) 0.9835(6) 0.9069(3) 0.213(3) Uani 0.50 1 d PDU A 1
Cl2A Cl 0.2002(17) 0.8538(17) 1.0213(6) 0.521(16) Uani 0.50 1 d PD A 1
C53B C 0.2513(9) 0.8875(7) 0.9273(4) 0.195(5) Uani 0.50 1 d PD B 2
H53C H 0.1908 0.8653 0.9099 0.234 Uiso 0.50 1 calc PR B 2
H53D H 0.3392 0.8481 0.9033 0.234 Uiso 0.50 1 calc PR B 2
Cl1B Cl 0.2225(10) 1.0380(6) 0.9077(4) 0.237(3) Uani 0.50 1 d PDU B 2
Cl2B Cl 0.2386(5) 0.8301(7) 1.0093(2) 0.141(2) Uani 0.50 1 d PDU B 2


_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
Ru1 C51 2.035(4) . ?
Ru1 C52 2.045(3) . ?
Ru1 P1 2.3386(9) . ?
Ru1 P3 2.3476(10) . ?
Ru1 P2 2.3773(10) . ?
Ru1 P4 2.3866(10) . ?
C1 P2 1.860(4) . ?
C1 P1 1.862(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.387(5) . ?
C2 C7 1.388(5) . ?
C2 P1 1.831(3) . ?
C3 C4 1.391(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.374(6) . ?
C4 H4A 0.9300 . ?
C5 C6 1.374(6) . ?
C5 H5A 0.9300 . ?
C6 C7 1.399(5) . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9300 . ?
C8 C13 1.383(5) . ?
C8 C9 1.393(5) . ?
C8 P1 1.835(4) . ?
C9 C10 1.376(6) . ?
C9 H9A 0.9300 . ?
C10 C11 1.385(8) . ?
C10 H10A 0.9300 . ?
C11 C12 1.391(8) . ?
C11 H11A 0.9300 . ?
C12 C13 1.377(7) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 C19 1.385(5) . ?
C14 C15 1.391(5) . ?
C14 P2 1.831(4) . ?
C15 C16 1.390(6) . ?
C15 H15A 0.9300 . ?
C16 C17 1.375(8) . ?
C16 H16A 0.9300 . ?
C17 C18 1.369(8) . ?
C17 H17A 0.9300 . ?
C18 C19 1.380(7) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C20 C21 1.390(5) . ?
C20 C25 1.391(5) . ?
C20 P2 1.829(4) . ?
C21 C22 1.386(6) . ?
C21 H21A 0.9300 . ?
C22 C23 1.370(7) . ?
C22 H22A 0.9300 . ?
C23 C24 1.350(7) . ?
C23 H23A 0.9300 . ?
C24 C25 1.397(6) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C26 P3 1.837(4) . ?
C26 P4 1.863(4) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.374(6) . ?
C27 C32 1.394(5) . ?
C27 P3 1.828(4) . ?
C28 C29 1.384(6) . ?
C28 H28A 0.9300 . ?
C29 C30 1.391(7) . ?
C29 H29A 0.9300 . ?
C30 C31 1.348(7) . ?
C30 H30A 0.9300 . ?
C31 C32 1.389(6) . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9300 . ?
C33 C34 1.376(6) . ?
C33 C38 1.392(6) . ?
C33 P3 1.822(4) . ?
C34 C35 1.385(6) . ?
C34 H34A 0.9300 . ?
C35 C36 1.361(7) . ?
C35 H35A 0.9300 . ?
C36 C37 1.363(8) . ?
C36 H36A 0.9300 . ?
C37 C38 1.391(6) . ?
C37 H37A 0.9300 . ?
C38 H38A 0.9300 . ?
C39 C40 1.382(6) . ?
C39 C44 1.391(6) . ?
C39 P4 1.829(4) . ?
C40 C41 1.382(6) . ?
C40 H40A 0.9300 . ?
C41 C42 1.363(8) . ?
C41 H41A 0.9300 . ?
C42 C43 1.377(8) . ?
C42 H42A 0.9300 . ?
C43 C44 1.389(7) . ?
C43 H43A 0.9300 . ?
C44 H44A 0.9300 . ?
C45 C50 1.377(6) . ?
C45 C46 1.416(6) . ?
C45 P4 1.820(4) . ?
C46 C47 1.402(6) . ?
C46 H46A 0.9300 . ?
C47 C48 1.365(9) . ?
C47 H47A 0.9300 . ?
C48 C49 1.349(9) . ?
C48 H48A 0.9300 . ?
C49 C50 1.391(6) . ?
C49 H49A 0.9300 . ?
C50 H50A 0.9300 . ?
C51 N1 1.152(5) . ?
C52 N2 1.141(4) . ?
C53A Cl1A 1.737(8) . ?
C53A Cl2A 1.860(9) . ?
C53A H53A 0.9700 . ?
C53A H53B 0.9700 . ?

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
C51 Ru1 C52 84.56(14) . . ?
C51 Ru1 P1 93.14(10) . . ?
C52 Ru1 P1 92.50(10) . . ?
C51 Ru1 P3 93.13(10) . . ?
C52 Ru1 P3 93.44(10) . . ?
P1 Ru1 P3 171.75(3) . . ?
C51 Ru1 P2 88.40(10) . . ?
C52 Ru1 P2 162.16(10) . . ?
P1 Ru1 P2 71.50(3) . . ?
P3 Ru1 P2 103.32(4) . . ?
C51 Ru1 P4 163.39(10) . . ?
C52 Ru1 P4 89.71(10) . . ?
P1 Ru1 P4 102.70(4) . . ?
P3 Ru1 P4 71.62(4) . . ?
P2 Ru1 P4 101.25(4) . . ?
P2 C1 P1 95.50(16) . . ?
P2 C1 H1A 112.6 . . ?
P1 C1 H1A 112.6 . . ?
P2 C1 H1B 112.6 . . ?
P1 C1 H1B 112.6 . . ?
H1A C1 H1B 110.1 . . ?
C3 C2 C7 119.1(3) . . ?
C3 C2 P1 120.2(3) . . ?
C7 C2 P1 120.3(3) . . ?
C2 C3 C4 119.3(4) . . ?
C2 C3 H3A 120.3 . . ?
C4 C3 H3A 120.3 . . ?
C5 C4 C3 121.4(4) . . ?
C5 C4 H4A 119.3 . . ?
C3 C4 H4A 119.3 . . ?
C4 C5 C6 120.0(4) . . ?
C4 C5 H5A 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C5 C6 C7 119.1(4) . . ?
C5 C6 H6A 120.4 . . ?
C7 C6 H6A 120.4 . . ?
C2 C7 C6 121.1(4) . . ?
C2 C7 H7A 119.4 . . ?
C6 C7 H7A 119.4 . . ?
C13 C8 C9 119.5(4) . . ?
C13 C8 P1 122.6(3) . . ?
C9 C8 P1 117.6(3) . . ?
C10 C9 C8 120.7(4) . . ?
C10 C9 H9A 119.6 . . ?
C8 C9 H9A 119.6 . . ?
C9 C10 C11 118.8(5) . . ?
C9 C10 H10A 120.6 . . ?
C11 C10 H10A 120.6 . . ?
C10 C11 C12 121.3(5) . . ?
C10 C11 H11A 119.3 . . ?
C12 C11 H11A 119.3 . . ?
C13 C12 C11 118.9(5) . . ?
C13 C12 H12A 120.6 . . ?
C11 C12 H12A 120.6 . . ?
C12 C13 C8 120.7(5) . . ?
C12 C13 H13A 119.6 . . ?
C8 C13 H13A 119.6 . . ?
C19 C14 C15 118.3(4) . . ?
C19 C14 P2 120.1(3) . . ?
C15 C14 P2 121.6(3) . . ?
C16 C15 C14 119.5(5) . . ?
C16 C15 H15A 120.3 . . ?
C14 C15 H15A 120.3 . . ?
C17 C16 C15 121.5(5) . . ?
C17 C16 H16A 119.2 . . ?
C15 C16 H16A 119.2 . . ?
C18 C17 C16 118.9(5) . . ?
C18 C17 H17A 120.5 . . ?
C16 C17 H17A 120.5 . . ?
C17 C18 C19 120.3(5) . . ?
C17 C18 H18A 119.8 . . ?
C19 C18 H18A 119.8 . . ?
C18 C19 C14 121.4(5) . . ?
C18 C19 H19A 119.3 . . ?
C14 C19 H19A 119.3 . . ?
C21 C20 C25 118.8(3) . . ?
C21 C20 P2 121.1(3) . . ?
C25 C20 P2 120.1(3) . . ?
C22 C21 C20 119.9(4) . . ?
C22 C21 H21A 120.0 . . ?
C20 C21 H21A 120.0 . . ?
C23 C22 C21 120.3(4) . . ?
C23 C22 H22A 119.9 . . ?
C21 C22 H22A 119.9 . . ?
C24 C23 C22 120.8(4) . . ?
C24 C23 H23A 119.6 . . ?
C22 C23 H23A 119.6 . . ?
C23 C24 C25 120.1(4) . . ?
C23 C24 H24A 120.0 . . ?
C25 C24 H24A 120.0 . . ?
C20 C25 C24 120.1(4) . . ?
C20 C25 H25A 120.0 . . ?
C24 C25 H25A 120.0 . . ?
P3 C26 P4 96.93(17) . . ?
P3 C26 H26A 112.4 . . ?
P4 C26 H26A 112.4 . . ?
P3 C26 H26B 112.4 . . ?
P4 C26 H26B 112.4 . . ?
H26A C26 H26B 109.9 . . ?
C28 C27 C32 118.7(4) . . ?
C28 C27 P3 116.8(3) . . ?
C32 C27 P3 124.5(3) . . ?
C27 C28 C29 120.2(4) . . ?
C27 C28 H28A 119.9 . . ?
C29 C28 H28A 119.9 . . ?
C28 C29 C30 120.3(5) . . ?
C28 C29 H29A 119.9 . . ?
C30 C29 H29A 119.9 . . ?
C31 C30 C29 120.1(4) . . ?
C31 C30 H30A 120.0 . . ?
C29 C30 H30A 120.0 . . ?
C30 C31 C32 119.9(4) . . ?
C30 C31 H31A 120.0 . . ?
C32 C31 H31A 120.0 . . ?
C31 C32 C27 120.8(4) . . ?
C31 C32 H32A 119.6 . . ?
C27 C32 H32A 119.6 . . ?
C34 C33 C38 119.3(4) . . ?
C34 C33 P3 120.7(3) . . ?
C38 C33 P3 119.9(3) . . ?
C33 C34 C35 119.6(4) . . ?
C33 C34 H34A 120.2 . . ?
C35 C34 H34A 120.2 . . ?
C36 C35 C34 121.4(5) . . ?
C36 C35 H35A 119.3 . . ?
C34 C35 H35A 119.3 . . ?
C35 C36 C37 119.4(5) . . ?
C35 C36 H36A 120.3 . . ?
C37 C36 H36A 120.3 . . ?
C36 C37 C38 120.6(5) . . ?
C36 C37 H37A 119.7 . . ?
C38 C37 H37A 119.7 . . ?
C37 C38 C33 119.6(5) . . ?
C37 C38 H38A 120.2 . . ?
C33 C38 H38A 120.2 . . ?
C40 C39 C44 118.4(4) . . ?
C40 C39 P4 120.3(3) . . ?
C44 C39 P4 121.3(3) . . ?
C39 C40 C41 121.0(5) . . ?
C39 C40 H40A 119.5 . . ?
C41 C40 H40A 119.5 . . ?
C42 C41 C40 119.8(5) . . ?
C42 C41 H41A 120.1 . . ?
C40 C41 H41A 120.1 . . ?
C41 C42 C43 120.6(5) . . ?
C41 C42 H42A 119.7 . . ?
C43 C42 H42A 119.7 . . ?
C42 C43 C44 119.6(5) . . ?
C42 C43 H43A 120.2 . . ?
C44 C43 H43A 120.2 . . ?
C43 C44 C39 120.4(5) . . ?
C43 C44 H44A 119.8 . . ?
C39 C44 H44A 119.8 . . ?
C50 C45 C46 117.3(4) . . ?
C50 C45 P4 122.8(3) . . ?
C46 C45 P4 119.7(3) . . ?
C47 C46 C45 119.9(5) . . ?
C47 C46 H46A 120.0 . . ?
C45 C46 H46A 120.0 . . ?
C48 C47 C46 119.3(6) . . ?
C48 C47 H47A 120.3 . . ?
C46 C47 H47A 120.3 . . ?
C49 C48 C47 122.3(5) . . ?
C49 C48 H48A 118.8 . . ?
C47 C48 H48A 118.8 . . ?
C48 C49 C50 118.6(6) . . ?
C48 C49 H49A 120.7 . . ?
C50 C49 H49A 120.7 . . ?
C45 C50 C49 122.4(5) . . ?
C45 C50 H50A 118.8 . . ?
C49 C50 H50A 118.8 . . ?
N1 C51 Ru1 176.3(3) . . ?
N2 C52 Ru1 175.0(3) . . ?
C2 P1 C8 100.54(16) . . ?
C2 P1 C1 104.61(16) . . ?
C8 P1 C1 107.67(17) . . ?
C2 P1 Ru1 123.05(12) . . ?
C8 P1 Ru1 122.10(12) . . ?
C1 P1 Ru1 96.84(11) . . ?
C20 P2 C14 101.32(16) . . ?
C20 P2 C1 103.87(17) . . ?
C14 P2 C1 104.91(17) . . ?
C20 P2 Ru1 128.83(12) . . ?
C14 P2 Ru1 118.73(12) . . ?
C1 P2 Ru1 95.61(10) . . ?
C33 P3 C27 100.25(17) . . ?
C33 P3 C26 105.67(18) . . ?
C27 P3 C26 107.39(18) . . ?
C33 P3 Ru1 123.32(13) . . ?
C27 P3 Ru1 121.68(12) . . ?
C26 P3 Ru1 96.73(12) . . ?
C45 P4 C39 102.02(19) . . ?
C45 P4 C26 105.25(19) . . ?
C39 P4 C26 104.30(19) . . ?
C45 P4 Ru1 121.57(13) . . ?
C39 P4 Ru1 125.49(12) . . ?
C26 P4 Ru1 94.71(12) . . ?
Cl1A C53A Cl2A 100.9(6) . . ?
Cl1A C53A H53A 111.6 . . ?
Cl2A C53A H53A 111.6 . . ?
Cl1A C53A H53B 111.6 . . ?
Cl2A C53A H53B 111.6 . . ?
H53A C53A H53B 109.4 . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.470
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.091
####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_a
_database_code_depnum_ccdc_archive 'CCDC 997327'
_audit_update_record             
;
2014-04-15 deposited with the CCDC.
2014-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H46 Cl2 F0 N2 O0 Os P4'
_chemical_formula_weight         1095.90

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -1.2165 7.6030 '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                   11.028(4)
_cell_length_b                   11.737(4)
_cell_length_c                   20.245(6)
_cell_angle_alpha                91.838(3)
_cell_angle_beta                 105.346(4)
_cell_angle_gamma                109.564(2)
_cell_volume                     2360.1(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    7294
_cell_measurement_theta_min      2.0115
_cell_measurement_theta_max      27.4778

_exptl_crystal_description       Prism
_exptl_crystal_colour            YELLOW
_exptl_crystal_size_max          0.391
_exptl_crystal_size_mid          0.206
_exptl_crystal_size_min          0.158
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1096
_exptl_absorpt_coefficient_mu    2.989
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9152
_exptl_absorpt_process_details   'RIGAKU/MSC(2004),CrystalClear Version 1.3.6'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(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  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31375
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         27.45
_reflns_number_total             10566
_reflns_number_gt                10394
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0607P)²+7.6722P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    CONSTR
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10566
_refine_ls_number_parameters     559
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.1028
_refine_ls_wR_factor_gt          0.1019
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_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
Os1 Os 0.098875(12) 0.124854(11) 0.277907(6) 0.01229(6) Uani 1 1 d . . .
C1 C 0.1670(4) 0.3585(4) 0.4208(2) 0.0194(7) Uani 1 1 d . . .
C2 C 0.2809(4) 0.4350(4) 0.4065(2) 0.0236(8) Uani 1 1 d . . .
H2A H 0.2966 0.4207 0.3647 0.028 Uiso 1 1 calc R . .
C3 C 0.3716(5) 0.5333(4) 0.4553(3) 0.0315(10) Uani 1 1 d . . .
H3A H 0.4471 0.5855 0.4453 0.038 Uiso 1 1 calc R . .
C4 C 0.3514(5) 0.5546(4) 0.5185(2) 0.0332(10) Uani 1 1 d . . .
H4A H 0.4137 0.6196 0.5511 0.040 Uiso 1 1 calc R . .
C5 C 0.2368(6) 0.4779(5) 0.5329(2) 0.0364(11) Uani 1 1 d . . .
H5A H 0.2221 0.4916 0.5751 0.044 Uiso 1 1 calc R . .
C6 C 0.1448(5) 0.3812(4) 0.4839(2) 0.0299(9) Uani 1 1 d . . .
H6A H 0.0676 0.3309 0.4933 0.036 Uiso 1 1 calc R . .
C7 C -0.0907(4) 0.2975(3) 0.32754(19) 0.0174(7) Uani 1 1 d . . .
C8 C -0.0700(5) 0.3863(4) 0.2836(3) 0.0299(9) Uani 1 1 d . . .
H8A H 0.0083 0.4106 0.2702 0.036 Uiso 1 1 calc R . .
C9 C -0.1670(5) 0.4389(5) 0.2598(3) 0.0359(11) Uani 1 1 d . . .
H9A H -0.1518 0.5002 0.2317 0.043 Uiso 1 1 calc R . .
C10 C -0.2863(5) 0.4000(4) 0.2778(2) 0.0286(9) Uani 1 1 d . . .
H10A H -0.3516 0.4339 0.2609 0.034 Uiso 1 1 calc R . .
C11 C -0.3077(4) 0.3111(4) 0.3208(2) 0.0255(9) Uani 1 1 d . . .
H11A H -0.3878 0.2842 0.3325 0.031 Uiso 1 1 calc R . .
C12 C -0.2086(4) 0.2618(4) 0.3466(2) 0.0217(8) Uani 1 1 d . . .
H12A H -0.2217 0.2042 0.3770 0.026 Uiso 1 1 calc R . .
C13 C -0.1391(4) -0.1394(4) 0.3312(2) 0.0208(8) Uani 1 1 d . . .
C14 C -0.1788(5) -0.2139(4) 0.2687(2) 0.0263(9) Uani 1 1 d . . .
H14A H -0.1229 -0.1992 0.2402 0.032 Uiso 1 1 calc R . .
C15 C -0.3018(5) -0.3103(4) 0.2485(3) 0.0348(11) Uani 1 1 d . . .
H15A H -0.3280 -0.3594 0.2065 0.042 Uiso 1 1 calc R . .
C16 C -0.3857(5) -0.3334(4) 0.2909(3) 0.0416(13) Uani 1 1 d . . .
H16A H -0.4690 -0.3965 0.2770 0.050 Uiso 1 1 calc R . .
C17 C -0.3443(5) -0.2624(5) 0.3534(3) 0.0394(12) Uani 1 1 d . . .
H17A H -0.3995 -0.2792 0.3823 0.047 Uiso 1 1 calc R . .
C18 C -0.2222(5) -0.1662(4) 0.3746(3) 0.0293(9) Uani 1 1 d . . .
H18A H -0.1955 -0.1197 0.4175 0.035 Uiso 1 1 calc R . .
C19 C 0.1299(4) -0.0611(4) 0.4192(2) 0.0215(8) Uani 1 1 d . . .
C20 C 0.2452(5) 0.0237(5) 0.4664(2) 0.0287(9) Uani 1 1 d . . .
H20A H 0.2603 0.1067 0.4677 0.034 Uiso 1 1 calc R . .
C21 C 0.3366(5) -0.0164(6) 0.5112(2) 0.0382(12) Uani 1 1 d . . .
H21A H 0.4126 0.0402 0.5425 0.046 Uiso 1 1 calc R . .
C22 C 0.3165(6) -0.1393(6) 0.5100(3) 0.0434(15) Uani 1 1 d . . .
H22A H 0.3791 -0.1651 0.5399 0.052 Uiso 1 1 calc R . .
C23 C 0.2027(6) -0.2235(6) 0.4641(3) 0.0399(13) Uani 1 1 d . . .
H23A H 0.1883 -0.3063 0.4636 0.048 Uiso 1 1 calc R . .
C24 C 0.1091(5) -0.1854(5) 0.4185(2) 0.0293(9) Uani 1 1 d . . .
H24A H 0.0330 -0.2427 0.3876 0.035 Uiso 1 1 calc R . .
C25 C 0.1440(4) -0.1512(4) 0.2186(2) 0.0192(7) Uani 1 1 d . . .
C26 C 0.0814(4) -0.2589(4) 0.1719(2) 0.0262(9) Uani 1 1 d . . .
H26A H 0.0189 -0.2617 0.1302 0.031 Uiso 1 1 calc R . .
C27 C 0.1136(5) -0.3624(4) 0.1884(3) 0.0339(11) Uani 1 1 d . . .
H27A H 0.0722 -0.4339 0.1574 0.041 Uiso 1 1 calc R . .
C28 C 0.2066(5) -0.3589(4) 0.2504(3) 0.0346(11) Uani 1 1 d . . .
H28A H 0.2285 -0.4275 0.2609 0.042 Uiso 1 1 calc R . .
C29 C 0.2671(5) -0.2522(4) 0.2969(3) 0.0303(9) Uani 1 1 d . . .
H29A H 0.3289 -0.2499 0.3388 0.036 Uiso 1 1 calc R . .
C30 C 0.2360(4) -0.1489(4) 0.2813(2) 0.0228(8) Uani 1 1 d . . .
H30A H 0.2767 -0.0781 0.3129 0.027 Uiso 1 1 calc R . .
C31 C 0.2414(4) 0.0445(4) 0.14764(19) 0.0173(7) Uani 1 1 d . . .
C32 C 0.2163(4) -0.0187(4) 0.0829(2) 0.0234(8) Uani 1 1 d . . .
H32A H 0.1348 -0.0823 0.0635 0.028 Uiso 1 1 calc R . .
C33 C 0.3120(5) 0.0128(5) 0.0473(2) 0.0292(9) Uani 1 1 d . . .
H33A H 0.2956 -0.0308 0.0048 0.035 Uiso 1 1 calc R . .
C34 C 0.4314(5) 0.1090(4) 0.0754(2) 0.0285(9) Uani 1 1 d . . .
H34A H 0.4945 0.1315 0.0510 0.034 Uiso 1 1 calc R . .
C35 C 0.4583(4) 0.1727(4) 0.1398(2) 0.0267(9) Uani 1 1 d . . .
H35A H 0.5397 0.2368 0.1587 0.032 Uiso 1 1 calc R . .
C36 C 0.3635(4) 0.1403(4) 0.1760(2) 0.0203(7) Uani 1 1 d . . .
H36A H 0.3816 0.1827 0.2192 0.024 Uiso 1 1 calc R . .
C37 C -0.1128(4) 0.1780(3) 0.12119(19) 0.0190(7) Uani 1 1 d . . .
C38 C -0.0293(5) 0.2178(4) 0.0792(2) 0.0282(9) Uani 1 1 d . . .
H38A H 0.0381 0.1863 0.0802 0.034 Uiso 1 1 calc R . .
C39 C -0.0462(6) 0.3042(5) 0.0360(2) 0.0382(12) Uani 1 1 d . . .
H39A H 0.0089 0.3288 0.0075 0.046 Uiso 1 1 calc R . .
C40 C -0.1432(6) 0.3538(5) 0.0347(3) 0.0418(13) Uani 1 1 d . . .
H40A H -0.1546 0.4109 0.0051 0.050 Uiso 1 1 calc R . .
C41 C -0.2238(5) 0.3178(5) 0.0780(3) 0.0415(12) Uani 1 1 d . . .
H41A H -0.2880 0.3525 0.0785 0.050 Uiso 1 1 calc R . .
C42 C -0.2090(5) 0.2303(4) 0.1204(3) 0.0292(9) Uani 1 1 d . . .
H42A H -0.2643 0.2061 0.1489 0.035 Uiso 1 1 calc R . .
C43 C -0.2681(4) -0.0182(4) 0.1762(2) 0.0176(7) Uani 1 1 d . . .
C44 C -0.3547(4) -0.1011(4) 0.1183(2) 0.0249(8) Uani 1 1 d . . .
H44A H -0.3232 -0.1143 0.0815 0.030 Uiso 1 1 calc R . .
C45 C -0.4881(5) -0.1642(5) 0.1154(2) 0.0326(10) Uani 1 1 d . . .
H45A H -0.5454 -0.2194 0.0766 0.039 Uiso 1 1 calc R . .
C46 C -0.5359(4) -0.1450(4) 0.1700(3) 0.0305(10) Uani 1 1 d . . .
H46A H -0.6251 -0.1873 0.1680 0.037 Uiso 1 1 calc R . .
C47 C -0.4507(4) -0.0630(4) 0.2275(2) 0.0265(9) Uani 1 1 d . . .
H47A H -0.4824 -0.0500 0.2643 0.032 Uiso 1 1 calc R . .
C48 C -0.3179(4) -0.0002(4) 0.2303(2) 0.0210(8) Uani 1 1 d . . .
H48A H -0.2611 0.0551 0.2691 0.025 Uiso 1 1 calc R . .
C49 C -0.0170(4) 0.1071(4) 0.4056(2) 0.0200(7) Uani 1 1 d . . .
H49A H -0.1118 0.0847 0.4020 0.024 Uiso 1 1 calc R . .
H49B H 0.0359 0.1236 0.4538 0.024 Uiso 1 1 calc R . .
C50 C -0.0450(4) -0.0432(4) 0.1343(2) 0.0188(7) Uani 1 1 d . . .
H50A H -0.1035 -0.1273 0.1312 0.023 Uiso 1 1 calc R . .
H50B H -0.0396 -0.0235 0.0888 0.023 Uiso 1 1 calc R . .
C51 C 0.2935(4) 0.1652(4) 0.33920(19) 0.0179(7) Uani 1 1 d . . .
C52 C 0.1807(4) 0.2779(4) 0.2348(2) 0.0183(7) Uani 1 1 d . . .
C53 C -0.6785(10) -0.6067(7) 0.0730(4) 0.073(2) Uani 1 1 d . . .
H53A H -0.7486 -0.5898 0.0875 0.088 Uiso 1 1 calc R . .
H53B H -0.6567 -0.6681 0.0997 0.088 Uiso 1 1 calc R . .
N1 N 0.4028(4) 0.1867(4) 0.37004(19) 0.0259(7) Uani 1 1 d . . .
N2 N 0.2295(4) 0.3654(3) 0.2137(2) 0.0288(8) Uani 1 1 d . . .
P1 P 0.04207(10) 0.23409(9) 0.35645(5) 0.01422(18) Uani 1 1 d . . .
P2 P 0.01714(10) -0.00732(9) 0.35502(5) 0.01513(18) Uani 1 1 d . . .
P3 P 0.12254(9) -0.00746(9) 0.19773(5) 0.01402(18) Uani 1 1 d . . .
P4 P -0.09337(9) 0.06588(9) 0.18045(5) 0.01419(17) Uani 1 1 d . . .
Cl1 Cl -0.5554(10) -0.4918(7) 0.0925(3) 0.407(9) Uani 1 1 d . . .
Cl2 Cl -0.7438(3) -0.6688(4) -0.01170(17) 0.1312(14) 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
Os1 C52 2.058(4) . ?
Os1 C51 2.060(4) . ?
Os1 P3 2.3341(10) . ?
Os1 P1 2.3450(10) . ?
Os1 P4 2.3627(11) . ?
Os1 P2 2.3707(10) . ?
C1 C2 1.387(6) . ?
C1 C6 1.396(6) . ?
C1 P1 1.819(4) . ?
C2 C3 1.392(6) . ?
C2 H2A 0.9300 . ?
C3 C4 1.385(7) . ?
C3 H3A 0.9300 . ?
C4 C5 1.393(8) . ?
C4 H4A 0.9300 . ?
C5 C6 1.388(6) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C12 1.388(5) . ?
C7 C8 1.392(6) . ?
C7 P1 1.828(4) . ?
C8 C9 1.395(6) . ?
C8 H8A 0.9300 . ?
C9 C10 1.392(7) . ?
C9 H9A 0.9300 . ?
C10 C11 1.379(7) . ?
C10 H10A 0.9300 . ?
C11 C12 1.393(6) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C14 1.393(6) . ?
C13 C18 1.401(6) . ?
C13 P2 1.824(4) . ?
C14 C15 1.392(7) . ?
C14 H14A 0.9300 . ?
C15 C16 1.391(8) . ?
C15 H15A 0.9300 . ?
C16 C17 1.370(9) . ?
C16 H16A 0.9300 . ?
C17 C18 1.384(7) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C24 1.398(6) . ?
C19 C20 1.404(6) . ?
C19 P2 1.832(4) . ?
C20 C21 1.386(7) . ?
C20 H20A 0.9300 . ?
C21 C22 1.382(9) . ?
C21 H21A 0.9300 . ?
C22 C23 1.382(9) . ?
C22 H22A 0.9300 . ?
C23 C24 1.396(6) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C25 C30 1.393(6) . ?
C25 C26 1.400(6) . ?
C25 P3 1.828(4) . ?
C26 C27 1.402(6) . ?
C26 H26A 0.9300 . ?
C27 C28 1.384(8) . ?
C27 H27A 0.9300 . ?
C28 C29 1.390(7) . ?
C28 H28A 0.9300 . ?
C29 C30 1.389(6) . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?
C31 C36 1.394(5) . ?
C31 C32 1.397(5) . ?
C31 P3 1.824(4) . ?
C32 C33 1.388(6) . ?
C32 H32A 0.9300 . ?
C33 C34 1.378(6) . ?
C33 H33A 0.9300 . ?
C34 C35 1.391(6) . ?
C34 H34A 0.9300 . ?
C35 C36 1.390(6) . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
C37 C42 1.390(6) . ?
C37 C38 1.393(6) . ?
C37 P4 1.836(4) . ?
C38 C39 1.388(7) . ?
C38 H38A 0.9300 . ?
C39 C40 1.374(9) . ?
C39 H39A 0.9300 . ?
C40 C41 1.386(9) . ?
C40 H40A 0.9300 . ?
C41 C42 1.384(7) . ?
C41 H41A 0.9300 . ?
C42 H42A 0.9300 . ?
C43 C48 1.389(5) . ?
C43 C44 1.394(5) . ?
C43 P4 1.824(4) . ?
C44 C45 1.392(6) . ?
C44 H44A 0.9300 . ?
C45 C46 1.388(7) . ?
C45 H45A 0.9300 . ?
C46 C47 1.381(7) . ?
C46 H46A 0.9300 . ?
C47 C48 1.387(6) . ?
C47 H47A 0.9300 . ?
C48 H48A 0.9300 . ?
C49 P1 1.850(4) . ?
C49 P2 1.857(4) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 P3 1.852(4) . ?
C50 P4 1.855(4) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 N1 1.137(6) . ?
C52 N2 1.143(6) . ?
C53 Cl1 1.508(9) . ?
C53 Cl2 1.705(8) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?

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
C52 Os1 C51 84.43(15) . . ?
C52 Os1 P3 93.91(11) . . ?
C51 Os1 P3 92.29(11) . . ?
C52 Os1 P1 92.86(11) . . ?
C51 Os1 P1 94.26(11) . . ?
P3 Os1 P1 171.00(3) . . ?
C52 Os1 P4 88.51(11) . . ?
C51 Os1 P4 161.62(11) . . ?
P3 Os1 P4 71.24(4) . . ?
P1 Os1 P4 103.04(4) . . ?
C52 Os1 P2 163.04(11) . . ?
C51 Os1 P2 90.32(11) . . ?
P3 Os1 P2 102.43(4) . . ?
P1 Os1 P2 71.40(4) . . ?
P4 Os1 P2 100.95(4) . . ?
C2 C1 C6 119.6(4) . . ?
C2 C1 P1 120.6(3) . . ?
C6 C1 P1 119.8(3) . . ?
C1 C2 C3 119.5(4) . . ?
C1 C2 H2A 120.2 . . ?
C3 C2 H2A 120.2 . . ?
C4 C3 C2 121.1(5) . . ?
C4 C3 H3A 119.5 . . ?
C2 C3 H3A 119.5 . . ?
C3 C4 C5 119.4(4) . . ?
C3 C4 H4A 120.3 . . ?
C5 C4 H4A 120.3 . . ?
C6 C5 C4 119.8(4) . . ?
C6 C5 H5A 120.1 . . ?
C4 C5 H5A 120.1 . . ?
C5 C6 C1 120.7(5) . . ?
C5 C6 H6A 119.7 . . ?
C1 C6 H6A 119.7 . . ?
C12 C7 C8 119.2(4) . . ?
C12 C7 P1 123.9(3) . . ?
C8 C7 P1 116.8(3) . . ?
C7 C8 C9 119.9(4) . . ?
C7 C8 H8A 120.1 . . ?
C9 C8 H8A 120.1 . . ?
C10 C9 C8 120.2(4) . . ?
C10 C9 H9A 119.9 . . ?
C8 C9 H9A 119.9 . . ?
C11 C10 C9 120.0(4) . . ?
C11 C10 H10A 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C10 C11 C12 119.7(4) . . ?
C10 C11 H11A 120.2 . . ?
C12 C11 H11A 120.2 . . ?
C7 C12 C11 120.9(4) . . ?
C7 C12 H12A 119.6 . . ?
C11 C12 H12A 119.6 . . ?
C14 C13 C18 118.9(4) . . ?
C14 C13 P2 120.2(3) . . ?
C18 C13 P2 120.8(3) . . ?
C15 C14 C13 120.3(4) . . ?
C15 C14 H14A 119.8 . . ?
C13 C14 H14A 119.8 . . ?
C16 C15 C14 120.2(5) . . ?
C16 C15 H15A 119.9 . . ?
C14 C15 H15A 119.9 . . ?
C17 C16 C15 119.3(5) . . ?
C17 C16 H16A 120.4 . . ?
C15 C16 H16A 120.4 . . ?
C16 C17 C18 121.5(5) . . ?
C16 C17 H17A 119.3 . . ?
C18 C17 H17A 119.3 . . ?
C17 C18 C13 119.7(5) . . ?
C17 C18 H18A 120.2 . . ?
C13 C18 H18A 120.2 . . ?
C24 C19 C20 119.0(4) . . ?
C24 C19 P2 121.0(3) . . ?
C20 C19 P2 119.7(3) . . ?
C21 C20 C19 119.9(5) . . ?
C21 C20 H20A 120.0 . . ?
C19 C20 H20A 120.0 . . ?
C22 C21 C20 121.0(5) . . ?
C22 C21 H21A 119.5 . . ?
C20 C21 H21A 119.5 . . ?
C23 C22 C21 119.5(4) . . ?
C23 C22 H22A 120.2 . . ?
C21 C22 H22A 120.2 . . ?
C22 C23 C24 120.6(5) . . ?
C22 C23 H23A 119.7 . . ?
C24 C23 H23A 119.7 . . ?
C23 C24 C19 120.0(5) . . ?
C23 C24 H24A 120.0 . . ?
C19 C24 H24A 120.0 . . ?
C30 C25 C26 119.5(4) . . ?
C30 C25 P3 117.6(3) . . ?
C26 C25 P3 122.7(3) . . ?
C25 C26 C27 119.6(4) . . ?
C25 C26 H26A 120.2 . . ?
C27 C26 H26A 120.2 . . ?
C28 C27 C26 120.5(4) . . ?
C28 C27 H27A 119.7 . . ?
C26 C27 H27A 119.7 . . ?
C27 C28 C29 119.5(4) . . ?
C27 C28 H28A 120.2 . . ?
C29 C28 H28A 120.2 . . ?
C30 C29 C28 120.6(5) . . ?
C30 C29 H29A 119.7 . . ?
C28 C29 H29A 119.7 . . ?
C29 C30 C25 120.2(4) . . ?
C29 C30 H30A 119.9 . . ?
C25 C30 H30A 119.9 . . ?
C36 C31 C32 119.2(4) . . ?
C36 C31 P3 120.4(3) . . ?
C32 C31 P3 120.1(3) . . ?
C33 C32 C31 120.6(4) . . ?
C33 C32 H32A 119.7 . . ?
C31 C32 H32A 119.7 . . ?
C34 C33 C32 119.7(4) . . ?
C34 C33 H33A 120.1 . . ?
C32 C33 H33A 120.1 . . ?
C33 C34 C35 120.5(4) . . ?
C33 C34 H34A 119.7 . . ?
C35 C34 H34A 119.7 . . ?
C36 C35 C34 119.9(4) . . ?
C36 C35 H35A 120.0 . . ?
C34 C35 H35A 120.0 . . ?
C35 C36 C31 120.0(4) . . ?
C35 C36 H36A 120.0 . . ?
C31 C36 H36A 120.0 . . ?
C42 C37 C38 118.4(4) . . ?
C42 C37 P4 119.4(3) . . ?
C38 C37 P4 122.2(3) . . ?
C39 C38 C37 120.2(5) . . ?
C39 C38 H38A 119.9 . . ?
C37 C38 H38A 119.9 . . ?
C40 C39 C38 121.0(5) . . ?
C40 C39 H39A 119.5 . . ?
C38 C39 H39A 119.5 . . ?
C39 C40 C41 119.2(5) . . ?
C39 C40 H40A 120.4 . . ?
C41 C40 H40A 120.4 . . ?
C42 C41 C40 120.2(5) . . ?
C42 C41 H41A 119.9 . . ?
C40 C41 H41A 119.9 . . ?
C41 C42 C37 121.0(5) . . ?
C41 C42 H42A 119.5 . . ?
C37 C42 H42A 119.5 . . ?
C48 C43 C44 118.6(4) . . ?
C48 C43 P4 120.6(3) . . ?
C44 C43 P4 120.7(3) . . ?
C45 C44 C43 120.3(4) . . ?
C45 C44 H44A 119.9 . . ?
C43 C44 H44A 119.9 . . ?
C46 C45 C44 120.2(4) . . ?
C46 C45 H45A 119.9 . . ?
C44 C45 H45A 119.9 . . ?
C47 C46 C45 119.8(4) . . ?
C47 C46 H46A 120.1 . . ?
C45 C46 H46A 120.1 . . ?
C46 C47 C48 119.8(4) . . ?
C46 C47 H47A 120.1 . . ?
C48 C47 H47A 120.1 . . ?
C47 C48 C43 121.2(4) . . ?
C47 C48 H48A 119.4 . . ?
C43 C48 H48A 119.4 . . ?
P1 C49 P2 95.85(18) . . ?
P1 C49 H49A 112.6 . . ?
P2 C49 H49A 112.6 . . ?
P1 C49 H49B 112.6 . . ?
P2 C49 H49B 112.6 . . ?
H49A C49 H49B 110.1 . . ?
P3 C50 P4 95.10(18) . . ?
P3 C50 H50A 112.7 . . ?
P4 C50 H50A 112.7 . . ?
P3 C50 H50B 112.7 . . ?
P4 C50 H50B 112.7 . . ?
H50A C50 H50B 110.2 . . ?
N1 C51 Os1 176.5(3) . . ?
N2 C52 Os1 177.0(4) . . ?
Cl1 C53 Cl2 118.0(6) . . ?
Cl1 C53 H53A 107.8 . . ?
Cl2 C53 H53A 107.8 . . ?
Cl1 C53 H53B 107.8 . . ?
Cl2 C53 H53B 107.8 . . ?
H53A C53 H53B 107.1 . . ?
C1 P1 C7 100.48(17) . . ?
C1 P1 C49 105.40(19) . . ?
C7 P1 C49 108.47(19) . . ?
C1 P1 Os1 122.73(13) . . ?
C7 P1 Os1 121.34(12) . . ?
C49 P1 Os1 96.90(12) . . ?
C13 P2 C19 102.14(19) . . ?
C13 P2 C49 104.64(19) . . ?
C19 P2 C49 104.78(19) . . ?
C13 P2 Os1 125.20(14) . . ?
C19 P2 Os1 120.97(13) . . ?
C49 P2 Os1 95.84(13) . . ?
C31 P3 C25 100.38(18) . . ?
C31 P3 C50 104.63(18) . . ?
C25 P3 C50 108.22(18) . . ?
C31 P3 Os1 122.45(13) . . ?
C25 P3 Os1 122.19(13) . . ?
C50 P3 Os1 97.17(12) . . ?
C43 P4 C37 101.29(18) . . ?
C43 P4 C50 104.18(18) . . ?
C37 P4 C50 105.30(18) . . ?
C43 P4 Os1 128.34(13) . . ?
C37 P4 Os1 118.44(12) . . ?
C50 P4 Os1 96.11(12) . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        27.45
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         2.741
_refine_diff_density_min         -2.519
_refine_diff_density_rms         0.174
####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_a
_database_code_depnum_ccdc_archive 'CCDC 997328'
_audit_update_record             
;
2014-04-15 deposited with the CCDC.
2014-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55 H52 Cl6 Fe2 N2 O P4 Ru'
_chemical_formula_weight         1306.34

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'
P P 0.1023 0.0942 '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'
Ru Ru -1.2594 0.8363 '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                   11.440(4)
_cell_length_b                   13.303(5)
_cell_length_c                   20.957(9)
_cell_angle_alpha                83.618(12)
_cell_angle_beta                 78.271(12)
_cell_angle_gamma                65.726(11)
_cell_volume                     2845.3(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    7722
_cell_measurement_theta_min      2.0576
_cell_measurement_theta_max      27.4778

_exptl_crystal_description       Prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.713
_exptl_crystal_size_mid          0.247
_exptl_crystal_size_min          0.072
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1324
_exptl_absorpt_coefficient_mu    1.199
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6354
_exptl_absorpt_process_details   'RIGAKU/MSC(2004), CrystalClear Version 1.3.6'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(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  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26053
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.07
_diffrn_reflns_theta_max         27.41
_reflns_number_total             12364
_reflns_number_gt                10382
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.1258P)²+20.1805P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12364
_refine_ls_number_parameters     665
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0868
_refine_ls_wR_factor_ref         0.2654
_refine_ls_wR_factor_gt          0.2470
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.050
_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
Ru1 Ru -0.33760(5) 1.32422(4) 0.76512(2) 0.02947(16) Uani 1 1 d . A .
Fe1 Fe -0.11352(9) 0.96997(8) 0.88789(5) 0.0364(2) Uani 1 1 d . . .
Fe2 Fe 0.09959(11) 1.22339(10) 0.61339(5) 0.0452(3) Uani 1 1 d . . .
C1 C -0.1830(7) 1.4114(6) 0.8700(3) 0.0378(14) Uani 1 1 d . . .
C2 C -0.0766(7) 1.3109(6) 0.8629(4) 0.0428(15) Uani 1 1 d . . .
H2A H -0.0624 1.2675 0.8279 0.051 Uiso 1 1 calc R . .
C3 C 0.0098(8) 1.2738(7) 0.9072(4) 0.0524(19) Uani 1 1 d . . .
H3A H 0.0811 1.2064 0.9018 0.063 Uiso 1 1 calc R . .
C4 C -0.0121(9) 1.3387(8) 0.9595(4) 0.055(2) Uani 1 1 d . . .
H4A H 0.0435 1.3136 0.9898 0.066 Uiso 1 1 calc R . .
C5 C -0.1156(9) 1.4401(8) 0.9667(4) 0.0528(19) Uani 1 1 d . . .
H5A H -0.1284 1.4839 1.0013 0.063 Uiso 1 1 calc R . .
C6 C -0.2003(7) 1.4763(6) 0.9222(3) 0.0412(15) Uani 1 1 d . . .
H6A H -0.2698 1.5448 0.9272 0.049 Uiso 1 1 calc R . .
C7 C -0.2649(7) 1.5705(6) 0.7684(3) 0.0369(14) Uani 1 1 d . . .
C8 C -0.3383(8) 1.6814(6) 0.7850(4) 0.0479(17) Uani 1 1 d . . .
H8A H -0.4054 1.6995 0.8209 0.057 Uiso 1 1 calc R . .
C9 C -0.3091(10) 1.7639(7) 0.7470(5) 0.060(2) Uani 1 1 d . . .
H9A H -0.3565 1.8373 0.7580 0.072 Uiso 1 1 calc R . .
C10 C -0.2118(11) 1.7384(9) 0.6938(6) 0.073(3) Uani 1 1 d . . .
H10A H -0.1956 1.7942 0.6677 0.088 Uiso 1 1 calc R . .
C11 C -0.1381(14) 1.6299(10) 0.6791(7) 0.100(5) Uani 1 1 d . . .
H11A H -0.0692 1.6127 0.6441 0.120 Uiso 1 1 calc R . .
C12 C -0.1644(10) 1.5447(8) 0.7155(6) 0.073(3) Uani 1 1 d . . .
H12A H -0.1148 1.4717 0.7044 0.088 Uiso 1 1 calc R . .
C13 C -0.5940(8) 1.5653(6) 0.6934(3) 0.0408(15) Uani 1 1 d . A .
C14 C -0.7229(8) 1.5851(7) 0.6874(4) 0.0476(17) Uani 1 1 d . . .
H14A H -0.7418 1.5277 0.6773 0.057 Uiso 1 1 calc R . .
C15 C -0.8202(10) 1.6891(9) 0.6965(5) 0.062(2) Uani 1 1 d . . .
H15A H -0.9045 1.7020 0.6920 0.074 Uiso 1 1 calc R . .
C16 C -0.7929(10) 1.7751(8) 0.7123(5) 0.065(2) Uani 1 1 d . . .
H16A H -0.8587 1.8454 0.7178 0.078 Uiso 1 1 calc R . .
C17 C -0.6697(9) 1.7568(7) 0.7198(5) 0.056(2) Uani 1 1 d . . .
H17A H -0.6525 1.8141 0.7315 0.067 Uiso 1 1 calc R . .
C18 C -0.5704(8) 1.6529(6) 0.7101(4) 0.0451(16) Uani 1 1 d . . .
H18A H -0.4867 1.6414 0.7148 0.054 Uiso 1 1 calc R . .
C19A C -0.3701(8) 1.4472(7) 0.6005(3) 0.0478(18) Uani 0.467(17) 1 d P A 1
C20A C -0.2795(18) 1.4891(17) 0.5971(9) 0.047(4) Uani 0.467(17) 1 d P A 1
H20A H -0.2623 1.5084 0.6344 0.056 Uiso 0.467(17) 1 calc PR A 1
C21A C -0.213(2) 1.502(2) 0.5354(11) 0.057(5) Uani 0.467(17) 1 d P A 1
H21A H -0.1513 1.5321 0.5324 0.068 Uiso 0.467(17) 1 calc PR A 1
C22A C -0.2332(12) 1.4733(12) 0.4783(5) 0.079(3) Uani 0.467(17) 1 d P A 1
H22A H -0.1769 1.4676 0.4387 0.095 Uiso 0.467(17) 1 calc PR A 1
C23A C -0.348(2) 1.453(2) 0.4859(11) 0.074(6) Uani 0.467(17) 1 d PU A 1
H23A H -0.3775 1.4484 0.4487 0.089 Uiso 0.467(17) 1 calc PR A 1
C24A C -0.419(2) 1.441(2) 0.5476(8) 0.063(6) Uani 0.467(17) 1 d P A 1
H24A H -0.4949 1.4285 0.5518 0.075 Uiso 0.467(17) 1 calc PR A 1
C19B C -0.3701(8) 1.4472(7) 0.6005(3) 0.0478(18) Uani 0.533(17) 1 d P A 2
C20B C -0.346(3) 1.540(2) 0.5789(10) 0.069(6) Uani 0.533(17) 1 d P A 2
H20B H -0.3751 1.5977 0.6074 0.083 Uiso 0.533(17) 1 calc PR A 2
C21B C -0.282(4) 1.552(3) 0.5179(12) 0.093(10) Uani 0.533(17) 1 d P A 2
H21B H -0.2738 1.6188 0.5052 0.111 Uiso 0.533(17) 1 calc PR A 2
C22B C -0.2332(12) 1.4733(12) 0.4783(5) 0.079(3) Uani 0.533(17) 1 d P A 2
H22B H -0.1945 1.4854 0.4363 0.095 Uiso 0.533(17) 1 calc PR A 2
C23B C -0.236(2) 1.3650(16) 0.4960(8) 0.073(6) Uani 0.533(17) 1 d P A 2
H23B H -0.1930 1.3060 0.4682 0.087 Uiso 0.533(17) 1 calc PR A 2
C24B C -0.305(3) 1.356(2) 0.5562(9) 0.082(8) Uani 0.533(17) 1 d P A 2
H24B H -0.3102 1.2886 0.5693 0.098 Uiso 0.533(17) 1 calc PR A 2
C25 C -0.5024(7) 1.1393(5) 0.7654(3) 0.0354(13) Uani 1 1 d . . .
C26 C -0.4968(7) 1.1154(6) 0.8305(3) 0.0385(14) Uani 1 1 d . . .
H26A H -0.4433 1.1354 0.8496 0.046 Uiso 1 1 calc R . .
C27 C -0.5703(7) 1.0614(6) 0.8682(4) 0.0443(16) Uani 1 1 d . . .
H27A H -0.5643 1.0439 0.9120 0.053 Uiso 1 1 calc R . .
C28 C -0.6519(8) 1.0344(7) 0.8401(4) 0.0491(18) Uani 1 1 d . . .
H28A H -0.7029 1.0003 0.8652 0.059 Uiso 1 1 calc R . .
C29 C -0.6584(9) 1.0573(7) 0.7754(5) 0.055(2) Uani 1 1 d . . .
H29A H -0.7127 1.0375 0.7567 0.066 Uiso 1 1 calc R . .
C30 C -0.5850(8) 1.1096(7) 0.7374(4) 0.0468(17) Uani 1 1 d . . .
H30A H -0.5901 1.1251 0.6934 0.056 Uiso 1 1 calc R . .
C31 C -0.2935(5) 1.1138(5) 0.6571(3) 0.0460(17) Uani 1 1 d G . .
C32 C -0.1703(6) 1.0487(6) 0.6711(3) 0.077(3) Uani 1 1 d G . .
H32A H -0.1487 1.0563 0.7102 0.092 Uiso 1 1 calc R . .
C33 C -0.0793(6) 0.9723(6) 0.6266(4) 0.077(3) Uani 1 1 d G . .
H33A H 0.0032 0.9287 0.6360 0.092 Uiso 1 1 calc R . .
C34 C -0.1116(8) 0.9609(7) 0.5681(3) 0.089(4) Uani 1 1 d G . .
H34A H -0.0507 0.9098 0.5383 0.107 Uiso 1 1 calc R . .
C35 C -0.2348(9) 1.0260(9) 0.5541(3) 0.123(5) Uani 1 1 d GU . .
H35A H -0.2564 1.0184 0.5150 0.148 Uiso 1 1 calc R . .
C36 C -0.3258(6) 1.1024(7) 0.5986(4) 0.119(5) Uani 1 1 d GU . .
H36A H -0.4083 1.1460 0.5892 0.142 Uiso 1 1 calc R . .
C37 C -0.6843(6) 1.4711(5) 0.8467(3) 0.0339(13) Uani 1 1 d . . .
C38 C -0.7607(8) 1.5797(6) 0.8648(4) 0.0424(15) Uani 1 1 d . . .
H38A H -0.7238 1.6201 0.8809 0.051 Uiso 1 1 calc R . .
C39 C -0.8922(8) 1.6283(7) 0.8591(4) 0.0521(19) Uani 1 1 d . . .
H39A H -0.9430 1.7004 0.8720 0.063 Uiso 1 1 calc R . .
C40 C -0.9459(8) 1.5688(8) 0.8344(5) 0.057(2) Uani 1 1 d . . .
H40A H -1.0327 1.6021 0.8293 0.068 Uiso 1 1 calc R . .
C41 C -0.8732(8) 1.4606(7) 0.8169(4) 0.0479(17) Uani 1 1 d . . .
H41A H -0.9107 1.4208 0.8008 0.058 Uiso 1 1 calc R . .
C42 C -0.7443(7) 1.4127(6) 0.8237(4) 0.0409(15) Uani 1 1 d . . .
H42A H -0.6956 1.3394 0.8127 0.049 Uiso 1 1 calc R . .
C43 C -0.5157(7) 1.3322(5) 0.9327(3) 0.0365(14) Uani 1 1 d . . .
C44 C -0.6144(8) 1.2959(6) 0.9591(4) 0.0450(16) Uani 1 1 d . . .
H44A H -0.6833 1.3123 0.9371 0.054 Uiso 1 1 calc R . .
C45 C -0.6112(10) 1.2352(7) 1.0182(4) 0.058(2) Uani 1 1 d . . .
H45A H -0.6776 1.2118 1.0358 0.069 Uiso 1 1 calc R . .
C46 C -0.5065(10) 1.2105(6) 1.0502(4) 0.056(2) Uani 1 1 d . . .
H46A H -0.5039 1.1709 1.0898 0.068 Uiso 1 1 calc R . .
C47 C -0.4073(10) 1.2437(7) 1.0245(4) 0.057(2) Uani 1 1 d . . .
H47A H -0.3379 1.2253 1.0464 0.068 Uiso 1 1 calc R . .
C48 C -0.4093(8) 1.3045(6) 0.9659(4) 0.0469(17) Uani 1 1 d . . .
H48A H -0.3418 1.3267 0.9487 0.056 Uiso 1 1 calc R . .
C49 C -0.4616(7) 1.5163(5) 0.8628(3) 0.0351(13) Uani 1 1 d . . .
H49A H -0.5157 1.5864 0.8444 0.042 Uiso 1 1 calc R . .
H49B H -0.4596 1.5248 0.9079 0.042 Uiso 1 1 calc R . .
C50 C -0.5231(8) 1.3283(6) 0.6731(4) 0.0442(16) Uani 1 1 d . A .
H50A H -0.6133 1.3498 0.6941 0.053 Uiso 1 1 calc R . .
H50B H -0.5134 1.3121 0.6278 0.053 Uiso 1 1 calc R . .
C51 C -0.2443(7) 1.1987(5) 0.8219(3) 0.0340(13) Uani 1 1 d . . .
C52 C -0.1723(6) 1.2825(5) 0.7009(3) 0.0333(13) Uani 1 1 d . . .
C53 C -0.4381(15) 1.8547(19) 0.6022(8) 0.133(7) Uani 1 1 d D . .
H53A H -0.3921 1.9005 0.5842 0.199 Uiso 1 1 calc R . .
H53B H -0.3809 1.7895 0.6223 0.199 Uiso 1 1 calc R . .
H53C H -0.5114 1.8947 0.6343 0.199 Uiso 1 1 calc R . .
C54 C -0.486(4) 1.822(3) 0.5475(12) 0.247(16) Uani 1 1 d DU . .
H54A H -0.4008 1.7633 0.5327 0.296 Uiso 1 1 calc R . .
C55 C -0.5606(14) 1.7512(11) 0.5403(5) 0.091(4) Uani 1 1 d D . .
H55A H -0.5685 1.7526 0.4954 0.137 Uiso 1 1 calc R . .
H55B H -0.6458 1.7804 0.5665 0.137 Uiso 1 1 calc R . .
H55C H -0.5139 1.6765 0.5544 0.137 Uiso 1 1 calc R . .
P1 P -0.29645(16) 1.45622(13) 0.81354(8) 0.0309(3) Uani 1 1 d . . .
P2 P -0.51300(16) 1.40449(13) 0.85340(8) 0.0309(3) Uani 1 1 d . . .
P3 P -0.41094(17) 1.21375(14) 0.71732(8) 0.0337(4) Uani 1 1 d . . .
P4 P -0.45869(18) 1.43120(15) 0.68201(8) 0.0359(4) Uani 1 1 d . . .
Cl1 Cl -0.1979(3) 0.9606(2) 0.98913(13) 0.0885(10) Uani 1 1 d . . .
Cl2 Cl 0.0961(2) 0.9166(2) 0.87260(16) 0.0753(7) Uani 1 1 d . . .
Cl3 Cl -0.1673(3) 0.87108(19) 0.83289(17) 0.0792(9) Uani 1 1 d . . .
Cl4 Cl 0.1734(2) 1.3269(2) 0.65407(13) 0.0631(6) Uani 1 1 d . . .
Cl5 Cl 0.0879(3) 1.2679(2) 0.51149(11) 0.0736(7) Uani 1 1 d . . .
Cl6 Cl 0.2123(3) 1.0483(2) 0.62783(13) 0.0715(7) Uani 1 1 d . . .
N1 N -0.1935(6) 1.1204(5) 0.8524(3) 0.0399(13) Uani 1 1 d . . .
N2 N -0.0738(6) 1.2578(5) 0.6657(3) 0.0428(13) Uani 1 1 d . . .
O1 O -0.4616(19) 1.9017(16) 0.5008(10) 0.204(7) Uani 1 1 d DU . .
H1A H -0.4155 1.8670 0.4666 0.244 Uiso 1 1 d R . .


_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
Ru1 C51 1.988(7) . ?
Ru1 C52 1.992(7) . ?
Ru1 P3 2.3557(17) . ?
Ru1 P1 2.3675(17) . ?
Ru1 P2 2.3996(18) . ?
Ru1 P4 2.4055(19) . ?
Fe1 N1 1.958(6) . ?
Fe1 Cl1 2.158(3) . ?
Fe1 Cl2 2.167(3) . ?
Fe1 Cl3 2.175(2) . ?
Fe2 N2 1.956(6) . ?
Fe2 Cl5 2.168(3) . ?
Fe2 Cl6 2.170(3) . ?
Fe2 Cl4 2.202(3) . ?
C1 C2 1.387(10) . ?
C1 C6 1.401(9) . ?
C1 P1 1.809(7) . ?
C2 C3 1.398(11) . ?
C2 H2A 0.9300 . ?
C3 C4 1.388(12) . ?
C3 H3A 0.9300 . ?
C4 C5 1.379(13) . ?
C4 H4A 0.9300 . ?
C5 C6 1.388(11) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C12 1.382(11) . ?
C7 C8 1.407(10) . ?
C7 P1 1.825(7) . ?
C8 C9 1.397(11) . ?
C8 H8A 0.9300 . ?
C9 C10 1.366(15) . ?
C9 H9A 0.9300 . ?
C10 C11 1.372(17) . ?
C10 H10A 0.9300 . ?
C11 C12 1.398(14) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C18 1.393(11) . ?
C13 C14 1.418(11) . ?
C13 P4 1.819(8) . ?
C14 C15 1.377(13) . ?
C14 H14A 0.9300 . ?
C15 C16 1.392(15) . ?
C15 H15A 0.9300 . ?
C16 C17 1.367(14) . ?
C16 H16A 0.9300 . ?
C17 C18 1.386(12) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19A C20A 1.351(19) . ?
C19A C24A 1.367(18) . ?
C19A P4 1.839(8) . ?
C20A C21A 1.39(3) . ?
C20A H20A 0.9300 . ?
C21A C22A 1.39(3) . ?
C21A H21A 0.9300 . ?
C22A C23A 1.42(3) . ?
C22A H22A 0.9300 . ?
C23A C24A 1.41(3) . ?
C23A H23A 0.9300 . ?
C24A H24A 0.9300 . ?
C20B C21B 1.37(3) . ?
C20B H20B 0.9300 . ?
C21B H21B 0.9300 . ?
C23B C24B 1.37(2) . ?
C23B H23B 0.9300 . ?
C24B H24B 0.9300 . ?
C25 C26 1.374(10) . ?
C25 C30 1.406(10) . ?
C25 P3 1.815(7) . ?
C26 C27 1.395(9) . ?
C26 H26A 0.9300 . ?
C27 C28 1.377(11) . ?
C27 H27A 0.9300 . ?
C28 C29 1.366(13) . ?
C28 H28A 0.9300 . ?
C29 C30 1.381(11) . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C31 P3 1.839(5) . ?
C32 C33 1.3900 . ?
C32 H32A 0.9300 . ?
C33 C34 1.3900 . ?
C33 H33A 0.9300 . ?
C34 C35 1.3900 . ?
C34 H34A 0.9300 . ?
C35 C36 1.3900 . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
C37 C38 1.394(10) . ?
C37 C42 1.401(10) . ?
C37 P2 1.817(7) . ?
C38 C39 1.397(11) . ?
C38 H38A 0.9300 . ?
C39 C40 1.377(13) . ?
C39 H39A 0.9300 . ?
C40 C41 1.381(12) . ?
C40 H40A 0.9300 . ?
C41 C42 1.376(11) . ?
C41 H41A 0.9300 . ?
C42 H42A 0.9300 . ?
C43 C44 1.396(10) . ?
C43 C48 1.421(11) . ?
C43 P2 1.827(7) . ?
C44 C45 1.401(10) . ?
C44 H44A 0.9300 . ?
C45 C46 1.395(14) . ?
C45 H45A 0.9300 . ?
C46 C47 1.373(14) . ?
C46 H46A 0.9300 . ?
C47 C48 1.391(11) . ?
C47 H47A 0.9300 . ?
C48 H48A 0.9300 . ?
C49 P1 1.850(7) . ?
C49 P2 1.852(7) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 P3 1.841(8) . ?
C50 P4 1.843(7) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 N1 1.156(9) . ?
C52 N2 1.154(9) . ?
C53 C54 1.539(10) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 O1 1.438(10) . ?
C54 C55 1.543(10) . ?
C54 H54A 0.9800 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
O1 H1A 0.8500 . ?

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
C51 Ru1 C52 87.9(3) . . ?
C51 Ru1 P3 91.61(19) . . ?
C52 Ru1 P3 93.04(19) . . ?
C51 Ru1 P1 94.83(19) . . ?
C52 Ru1 P1 93.10(18) . . ?
P3 Ru1 P1 171.25(6) . . ?
C51 Ru1 P2 91.96(18) . . ?
C52 Ru1 P2 164.46(19) . . ?
P3 Ru1 P2 102.50(6) . . ?
P1 Ru1 P2 71.41(6) . . ?
C51 Ru1 P4 162.20(19) . . ?
C52 Ru1 P4 90.5(2) . . ?
P3 Ru1 P4 70.77(7) . . ?
P1 Ru1 P4 102.96(6) . . ?
P2 Ru1 P4 94.27(7) . . ?
N1 Fe1 Cl1 110.2(2) . . ?
N1 Fe1 Cl2 110.0(2) . . ?
Cl1 Fe1 Cl2 112.80(14) . . ?
N1 Fe1 Cl3 104.5(2) . . ?
Cl1 Fe1 Cl3 108.24(15) . . ?
Cl2 Fe1 Cl3 110.80(12) . . ?
N2 Fe2 Cl5 111.0(2) . . ?
N2 Fe2 Cl6 107.2(2) . . ?
Cl5 Fe2 Cl6 111.85(12) . . ?
N2 Fe2 Cl4 103.7(2) . . ?
Cl5 Fe2 Cl4 110.22(12) . . ?
Cl6 Fe2 Cl4 112.63(12) . . ?
C2 C1 C6 118.2(7) . . ?
C2 C1 P1 120.5(5) . . ?
C6 C1 P1 121.3(6) . . ?
C1 C2 C3 121.2(7) . . ?
C1 C2 H2A 119.4 . . ?
C3 C2 H2A 119.4 . . ?
C4 C3 C2 119.2(8) . . ?
C4 C3 H3A 120.4 . . ?
C2 C3 H3A 120.4 . . ?
C5 C4 C3 120.7(7) . . ?
C5 C4 H4A 119.7 . . ?
C3 C4 H4A 119.7 . . ?
C4 C5 C6 119.6(7) . . ?
C4 C5 H5A 120.2 . . ?
C6 C5 H5A 120.2 . . ?
C5 C6 C1 121.1(7) . . ?
C5 C6 H6A 119.4 . . ?
C1 C6 H6A 119.4 . . ?
C12 C7 C8 119.8(7) . . ?
C12 C7 P1 117.3(6) . . ?
C8 C7 P1 122.9(6) . . ?
C9 C8 C7 119.1(8) . . ?
C9 C8 H8A 120.4 . . ?
C7 C8 H8A 120.4 . . ?
C10 C9 C8 121.0(9) . . ?
C10 C9 H9A 119.5 . . ?
C8 C9 H9A 119.5 . . ?
C9 C10 C11 119.5(9) . . ?
C9 C10 H10A 120.2 . . ?
C11 C10 H10A 120.2 . . ?
C10 C11 C12 121.4(11) . . ?
C10 C11 H11A 119.3 . . ?
C12 C11 H11A 119.3 . . ?
C7 C12 C11 119.1(9) . . ?
C7 C12 H12A 120.4 . . ?
C11 C12 H12A 120.4 . . ?
C18 C13 C14 118.1(7) . . ?
C18 C13 P4 118.3(6) . . ?
C14 C13 P4 123.5(6) . . ?
C15 C14 C13 120.1(8) . . ?
C15 C14 H14A 119.9 . . ?
C13 C14 H14A 119.9 . . ?
C14 C15 C16 120.2(9) . . ?
C14 C15 H15A 119.9 . . ?
C16 C15 H15A 119.9 . . ?
C17 C16 C15 120.3(9) . . ?
C17 C16 H16A 119.8 . . ?
C15 C16 H16A 119.8 . . ?
C16 C17 C18 120.1(8) . . ?
C16 C17 H17A 119.9 . . ?
C18 C17 H17A 119.9 . . ?
C17 C18 C13 121.0(8) . . ?
C17 C18 H18A 119.5 . . ?
C13 C18 H18A 119.5 . . ?
C20A C19A C24A 123.2(12) . . ?
C20A C19A P4 117.1(9) . . ?
C24A C19A P4 118.0(9) . . ?
C19A C20A C21A 117.3(17) . . ?
C19A C20A H20A 121.4 . . ?
C21A C20A H20A 121.4 . . ?
C22A C21A C20A 123.8(18) . . ?
C22A C21A H21A 118.1 . . ?
C20A C21A H21A 118.1 . . ?
C21A C22A C23A 113.6(14) . . ?
C21A C22A H22A 123.2 . . ?
C23A C22A H22A 123.2 . . ?
C24A C23A C22A 123.0(18) . . ?
C24A C23A H23A 118.5 . . ?
C22A C23A H23A 118.5 . . ?
C19A C24A C23A 116.0(16) . . ?
C19A C24A H24A 122.0 . . ?
C23A C24A H24A 122.0 . . ?
C21B C20B H20B 118.1 . . ?
C20B C21B H21B 119.8 . . ?
C24B C23B H23B 122.2 . . ?
C23B C24B H24B 118.7 . . ?
C26 C25 C30 118.8(6) . . ?
C26 C25 P3 120.6(5) . . ?
C30 C25 P3 120.5(6) . . ?
C25 C26 C27 120.9(7) . . ?
C25 C26 H26A 119.6 . . ?
C27 C26 H26A 119.6 . . ?
C28 C27 C26 119.3(7) . . ?
C28 C27 H27A 120.3 . . ?
C26 C27 H27A 120.3 . . ?
C29 C28 C27 120.5(7) . . ?
C29 C28 H28A 119.7 . . ?
C27 C28 H28A 119.7 . . ?
C28 C29 C30 120.6(7) . . ?
C28 C29 H29A 119.7 . . ?
C30 C29 H29A 119.7 . . ?
C29 C30 C25 119.8(7) . . ?
C29 C30 H30A 120.1 . . ?
C25 C30 H30A 120.1 . . ?
C32 C31 C36 120.0 . . ?
C32 C31 P3 118.6(4) . . ?
C36 C31 P3 121.4(4) . . ?
C31 C32 C33 120.0 . . ?
C31 C32 H32A 120.0 . . ?
C33 C32 H32A 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33A 120.0 . . ?
C32 C33 H33A 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34A 120.0 . . ?
C33 C34 H34A 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35A 120.0 . . ?
C34 C35 H35A 120.0 . . ?
C35 C36 C31 120.0 . . ?
C35 C36 H36A 120.0 . . ?
C31 C36 H36A 120.0 . . ?
C38 C37 C42 117.8(6) . . ?
C38 C37 P2 122.1(5) . . ?
C42 C37 P2 120.1(5) . . ?
C37 C38 C39 120.6(7) . . ?
C37 C38 H38A 119.7 . . ?
C39 C38 H38A 119.7 . . ?
C40 C39 C38 119.5(8) . . ?
C40 C39 H39A 120.2 . . ?
C38 C39 H39A 120.2 . . ?
C39 C40 C41 121.2(8) . . ?
C39 C40 H40A 119.4 . . ?
C41 C40 H40A 119.4 . . ?
C42 C41 C40 119.0(8) . . ?
C42 C41 H41A 120.5 . . ?
C40 C41 H41A 120.5 . . ?
C41 C42 C37 121.9(7) . . ?
C41 C42 H42A 119.1 . . ?
C37 C42 H42A 119.1 . . ?
C44 C43 C48 119.1(7) . . ?
C44 C43 P2 121.6(6) . . ?
C48 C43 P2 119.1(5) . . ?
C43 C44 C45 120.9(8) . . ?
C43 C44 H44A 119.5 . . ?
C45 C44 H44A 119.5 . . ?
C46 C45 C44 118.7(8) . . ?
C46 C45 H45A 120.6 . . ?
C44 C45 H45A 120.6 . . ?
C47 C46 C45 121.2(7) . . ?
C47 C46 H46A 119.4 . . ?
C45 C46 H46A 119.4 . . ?
C46 C47 C48 120.8(9) . . ?
C46 C47 H47A 119.6 . . ?
C48 C47 H47A 119.6 . . ?
C47 C48 C43 119.2(8) . . ?
C47 C48 H48A 120.4 . . ?
C43 C48 H48A 120.4 . . ?
P1 C49 P2 97.5(3) . . ?
P1 C49 H49A 112.3 . . ?
P2 C49 H49A 112.3 . . ?
P1 C49 H49B 112.3 . . ?
P2 C49 H49B 112.3 . . ?
H49A C49 H49B 109.9 . . ?
P3 C50 P4 96.9(3) . . ?
P3 C50 H50A 112.4 . . ?
P4 C50 H50A 112.4 . . ?
P3 C50 H50B 112.4 . . ?
P4 C50 H50B 112.4 . . ?
H50A C50 H50B 109.9 . . ?
N1 C51 Ru1 174.3(6) . . ?
N2 C52 Ru1 177.2(6) . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O1 C54 C53 94.5(14) . . ?
O1 C54 C55 126.6(17) . . ?
C53 C54 C55 137.9(18) . . ?
O1 C54 H54A 93.2 . . ?
C53 C54 H54A 93.2 . . ?
C55 C54 H54A 93.2 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C1 P1 C7 102.9(3) . . ?
C1 P1 C49 106.7(3) . . ?
C7 P1 C49 106.8(3) . . ?
C1 P1 Ru1 119.9(2) . . ?
C7 P1 Ru1 123.8(2) . . ?
C49 P1 Ru1 94.6(2) . . ?
C37 P2 C43 103.0(3) . . ?
C37 P2 C49 106.3(3) . . ?
C43 P2 C49 105.8(3) . . ?
C37 P2 Ru1 125.2(2) . . ?
C43 P2 Ru1 120.1(2) . . ?
C49 P2 Ru1 93.5(2) . . ?
C25 P3 C31 103.9(3) . . ?
C25 P3 C50 107.9(3) . . ?
C31 P3 C50 107.8(3) . . ?
C25 P3 Ru1 122.3(2) . . ?
C31 P3 Ru1 118.0(2) . . ?
C50 P3 Ru1 95.5(2) . . ?
C13 P4 C19A 102.7(4) . . ?
C13 P4 C50 108.5(4) . . ?
C19A P4 C50 105.1(4) . . ?
C13 P4 Ru1 125.1(2) . . ?
C19A P4 Ru1 119.2(3) . . ?
C50 P4 Ru1 93.8(2) . . ?
C51 N1 Fe1 166.4(6) . . ?
C52 N2 Fe2 173.3(6) . . ?
C54 O1 H1A 106.9 . . ?

_diffrn_measured_fraction_theta_max 0.954
_diffrn_reflns_theta_full        27.41
_diffrn_measured_fraction_theta_full 0.954
_refine_diff_density_max         1.511
_refine_diff_density_min         -1.346
_refine_diff_density_rms         0.157
####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_a
_database_code_depnum_ccdc_archive 'CCDC 997329'
_audit_update_record             
;
2014-04-15 deposited with the CCDC.
2014-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H52 Br6 Cl0 Fe2 N2 O2 P4 Ru'
_chemical_formula_weight         1577.09

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'
P P 0.1023 0.0942 '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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   11.701(3)
_cell_length_b                   13.478(4)
_cell_length_c                   21.080(8)
_cell_angle_alpha                83.673(13)
_cell_angle_beta                 77.949(13)
_cell_angle_gamma                65.687(9)
_cell_volume                     2961.8(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    8452
_cell_measurement_theta_min      2.3912
_cell_measurement_theta_max      27.4816

_exptl_crystal_description       Prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.087
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1544
_exptl_absorpt_coefficient_mu    4.931
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7425
_exptl_absorpt_process_details   'RIGAKU/MSC(2004), CrystalClear Version 1.3.6'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(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  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32498
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.33
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9897
_reflns_number_gt                8468
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.1498P)²+9.2087P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9897
_refine_ls_number_parameters     714
_refine_ls_number_restraints     155
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0817
_refine_ls_wR_factor_ref         0.2310
_refine_ls_wR_factor_gt          0.2200
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.102
_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
Ru1 Ru 0.84169(5) 1.17565(4) -0.26539(2) 0.02975(19) Uani 1 1 d . A .
Fe1 Fe 0.61394(9) 1.52774(7) -0.38368(5) 0.0337(3) Uani 1 1 d . . .
Fe2 Fe 0.41249(11) 1.27530(9) -0.11444(5) 0.0461(3) Uani 1 1 d . . .
C1 C 0.7714(7) 0.9312(6) -0.2686(4) 0.0394(15) Uani 1 1 d . . .
C2 C 0.8459(8) 0.8231(6) -0.2817(4) 0.0439(17) Uani 1 1 d . . .
H2A H 0.9155 0.8043 -0.3156 0.053 Uiso 1 1 calc R . .
C3 C 0.8164(10) 0.7415(7) -0.2438(5) 0.057(2) Uani 1 1 d . . .
H3A H 0.8675 0.6686 -0.2522 0.069 Uiso 1 1 calc R . .
C4 C 0.7130(11) 0.7686(8) -0.1944(5) 0.066(3) Uani 1 1 d . . .
H4A H 0.6951 0.7145 -0.1683 0.079 Uiso 1 1 calc R . .
C5 C 0.6362(11) 0.8763(9) -0.1838(6) 0.077(3) Uani 1 1 d . . .
H5A H 0.5633 0.8948 -0.1519 0.093 Uiso 1 1 calc R . .
C6 C 0.6653(9) 0.9585(7) -0.2198(5) 0.061(2) Uani 1 1 d . . .
H6A H 0.6138 1.0313 -0.2112 0.073 Uiso 1 1 calc R . .
C7 C 0.6921(7) 1.0883(6) -0.3695(4) 0.0391(15) Uani 1 1 d . . .
C8 C 0.5858(7) 1.1879(6) -0.3611(4) 0.0408(16) Uani 1 1 d . . .
H8A H 0.5710 1.2304 -0.3259 0.049 Uiso 1 1 calc R . .
C9 C 0.5024(8) 1.2234(7) -0.4051(4) 0.0518(19) Uani 1 1 d . . .
H9A H 0.4327 1.2900 -0.3994 0.062 Uiso 1 1 calc R . .
C10 C 0.5225(9) 1.1609(8) -0.4566(4) 0.057(2) Uani 1 1 d . . .
H10A H 0.4684 1.1858 -0.4868 0.069 Uiso 1 1 calc R . .
C11 C 0.6252(9) 1.0591(8) -0.4633(4) 0.055(2) Uani 1 1 d . . .
H11A H 0.6359 1.0150 -0.4969 0.065 Uiso 1 1 calc R . .
C12 C 0.7106(8) 1.0230(7) -0.4213(4) 0.0457(17) Uani 1 1 d . . .
H12A H 0.7798 0.9561 -0.4272 0.055 Uiso 1 1 calc R . .
C13 C 1.0158(7) 1.1681(5) -0.4325(3) 0.0380(15) Uani 1 1 d . . .
C14 C 0.9148(8) 1.1935(6) -0.4651(4) 0.0449(17) Uani 1 1 d . . .
H14A H 0.8490 1.1713 -0.4475 0.054 Uiso 1 1 calc R . .
C15 C 0.9117(10) 1.2525(7) -0.5243(4) 0.057(2) Uani 1 1 d . . .
H15A H 0.8442 1.2697 -0.5460 0.068 Uiso 1 1 calc R . .
C16 C 1.0109(10) 1.2848(6) -0.5499(4) 0.060(2) Uani 1 1 d . . .
H16A H 1.0108 1.3220 -0.5898 0.072 Uiso 1 1 calc R . .
C17 C 1.1082(11) 1.2628(7) -0.5174(4) 0.060(2) Uani 1 1 d . . .
H17A H 1.1720 1.2876 -0.5345 0.072 Uiso 1 1 calc R . .
C18 C 1.1130(8) 1.2036(6) -0.4589(4) 0.0458(17) Uani 1 1 d . . .
H18A H 1.1806 1.1877 -0.4374 0.055 Uiso 1 1 calc R . .
C19 C 1.1815(7) 1.0324(5) -0.3470(3) 0.0370(15) Uani 1 1 d . . .
C20 C 1.2580(7) 0.9239(6) -0.3646(4) 0.0466(18) Uani 1 1 d . . .
H20A H 1.2221 0.8826 -0.3793 0.056 Uiso 1 1 calc R . .
C21 C 1.3851(8) 0.8783(7) -0.3604(5) 0.060(2) Uani 1 1 d . . .
H21A H 1.4345 0.8069 -0.3729 0.072 Uiso 1 1 calc R . .
C22 C 1.4415(8) 0.9379(7) -0.3374(5) 0.058(2) Uani 1 1 d . . .
H22A H 1.5269 0.9057 -0.3334 0.069 Uiso 1 1 calc R . .
C23 C 1.3680(8) 1.0452(7) -0.3209(5) 0.053(2) Uani 1 1 d . . .
H23A H 1.4047 1.0863 -0.3069 0.064 Uiso 1 1 calc R . .
C24 C 1.2394(7) 1.0918(6) -0.3253(4) 0.0431(17) Uani 1 1 d . . .
H24A H 1.1908 1.1638 -0.3136 0.052 Uiso 1 1 calc R . .
C25 C 0.9992(6) 1.3620(5) -0.2658(3) 0.0350(14) Uani 1 1 d . A .
C26 C 0.9943(7) 1.3855(6) -0.3308(3) 0.0374(15) Uani 1 1 d . . .
H26A H 0.9430 1.3648 -0.3499 0.045 Uiso 1 1 calc R . .
C27 C 1.0655(8) 1.4401(6) -0.3684(4) 0.0456(17) Uani 1 1 d . . .
H27A H 1.0615 1.4558 -0.4122 0.055 Uiso 1 1 calc R . .
C28 C 1.1418(7) 1.4702(6) -0.3394(4) 0.0485(19) Uani 1 1 d . . .
H28A H 1.1886 1.5073 -0.3637 0.058 Uiso 1 1 calc R . .
C29 C 1.1488(9) 1.4458(8) -0.2756(5) 0.055(2) Uani 1 1 d . . .
H29A H 1.2022 1.4647 -0.2570 0.066 Uiso 1 1 calc R . .
C30 C 1.0771(7) 1.3928(6) -0.2377(4) 0.0433(17) Uani 1 1 d . . .
H30A H 1.0811 1.3780 -0.1939 0.052 Uiso 1 1 calc R . .
C31A C 0.7936(6) 1.3825(6) -0.1580(3) 0.047(2) Uani 0.463(17) 1 d PDU A 1
C32A C 0.6700(11) 1.4407(12) -0.1691(7) 0.049(5) Uani 0.463(17) 1 d PDU A 1
H32A H 0.6470 1.4266 -0.2057 0.058 Uiso 0.463(17) 1 calc PR A 1
C33A C 0.5806(15) 1.5189(16) -0.1270(7) 0.070(8) Uani 0.463(17) 1 d PDU A 1
H33A H 0.5022 1.5644 -0.1379 0.083 Uiso 0.463(17) 1 calc PR A 1
C34A C 0.6096(9) 1.5280(10) -0.0690(4) 0.090(4) Uani 0.463(17) 1 d PDU A 1
H34A H 0.5448 1.5577 -0.0339 0.108 Uiso 0.463(17) 1 calc PR A 1
C35A C 0.7357(11) 1.4931(15) -0.0628(8) 0.058(5) Uani 0.463(17) 1 d PDU A 1
H35A H 0.7591 1.5192 -0.0307 0.070 Uiso 0.463(17) 1 calc PR A 1
C36A C 0.8256(12) 1.4172(13) -0.1067(7) 0.050(4) Uani 0.463(17) 1 d PDU A 1
H36A H 0.9106 1.3882 -0.1018 0.060 Uiso 0.463(17) 1 calc PR A 1
C31B C 0.7936(6) 1.3825(6) -0.1580(3) 0.047(2) Uani 0.54 1 d PD A 2
C32B C 0.6980(14) 1.4697(9) -0.1783(6) 0.062(6) Uani 0.537(17) 1 d PD A 2
H32B H 0.6970 1.4832 -0.2225 0.074 Uiso 0.537(17) 1 calc PR A 2
C33B C 0.6016(17) 1.5388(12) -0.1337(6) 0.070(8) Uani 0.537(17) 1 d PD A 2
H33B H 0.5306 1.5932 -0.1475 0.084 Uiso 0.537(17) 1 calc PR A 2
C34B C 0.6096(9) 1.5280(10) -0.0690(4) 0.090(4) Uani 0.54 1 d PD A 2
H34B H 0.5619 1.5847 -0.0406 0.108 Uiso 0.537(17) 1 calc PR A 2
C35B C 0.694(3) 1.4269(18) -0.0484(6) 0.141(17) Uani 0.537(17) 1 d PD A 2
H35B H 0.6899 1.4100 -0.0042 0.169 Uiso 0.537(17) 1 calc PR A 2
C36B C 0.7827(18) 1.3517(13) -0.0926(5) 0.083(7) Uani 0.537(17) 1 d PD A 2
H36B H 0.8338 1.2824 -0.0790 0.099 Uiso 0.537(17) 1 calc PR A 2
C37 C 1.0961(8) 0.9403(7) -0.1935(4) 0.0444(18) Uani 1 1 d . A .
C38 C 1.0736(8) 0.8520(7) -0.2068(4) 0.0474(18) Uani 1 1 d . . .
H38A H 0.9916 0.8612 -0.2098 0.057 Uiso 1 1 calc R . .
C39 C 1.1739(9) 0.7488(8) -0.2156(5) 0.060(2) Uani 1 1 d . . .
H39A H 1.1597 0.6902 -0.2263 0.072 Uiso 1 1 calc R . .
C40 C 1.2943(9) 0.7354(8) -0.2082(5) 0.064(2) Uani 1 1 d . . .
H40A H 1.3606 0.6667 -0.2126 0.077 Uiso 1 1 calc R . .
C41 C 1.3170(9) 0.8216(8) -0.1946(5) 0.059(2) Uani 1 1 d . . .
H41A H 1.3986 0.8114 -0.1902 0.071 Uiso 1 1 calc R . .
C42 C 1.2188(9) 0.9243(7) -0.1873(4) 0.052(2) Uani 1 1 d . . .
H42A H 1.2350 0.9829 -0.1783 0.063 Uiso 1 1 calc R . .
C43A C 0.8739(8) 1.0576(7) -0.1024(3) 0.056(3) Uani 0.517(17) 1 d PD A 1
C44A C 0.8310(19) 0.9756(13) -0.0878(7) 0.064(6) Uani 0.517(17) 1 d PDU A 1
H44A H 0.8522 0.9241 -0.1189 0.076 Uiso 0.517(17) 1 calc PR A 1
C45A C 0.758(3) 0.9663(18) -0.0291(8) 0.106(12) Uani 0.517(17) 1 d PDU A 1
H45A H 0.7213 0.9158 -0.0226 0.127 Uiso 0.517(17) 1 calc PR A 1
C46A C 0.7409(11) 1.0328(11) 0.0194(5) 0.098(4) Uani 0.517(17) 1 d PDU A 1
H46A H 0.7184 1.0134 0.0624 0.117 Uiso 0.517(17) 1 calc PR A 1
C47A C 0.757(3) 1.1304(15) 0.0042(8) 0.103(10) Uani 0.517(17) 1 d PD A 1
H47A H 0.7215 1.1869 0.0332 0.123 Uiso 0.517(17) 1 calc PR A 1
C48A C 0.828(2) 1.1398(14) -0.0560(7) 0.092(10) Uani 0.517(17) 1 d PD A 1
H48A H 0.8467 1.2013 -0.0660 0.111 Uiso 0.517(17) 1 calc PR A 1
C43B C 0.8739(8) 1.0576(7) -0.1024(3) 0.056(3) Uani 0.48 1 d PD A 2
C44B C 0.7845(11) 1.0138(10) -0.0966(6) 0.038(4) Uani 0.483(17) 1 d PD A 2
H44B H 0.7637 0.9983 -0.1335 0.045 Uiso 0.483(17) 1 calc PR A 2
C45B C 0.7259(16) 0.9929(14) -0.0356(5) 0.050(5) Uani 0.483(17) 1 d PDU A 2
H45B H 0.6766 0.9524 -0.0311 0.060 Uiso 0.483(17) 1 calc PR A 2
C46B C 0.7409(11) 1.0328(11) 0.0194(5) 0.098(4) Uani 0.48 1 d PDU A 2
H46B H 0.6787 1.0537 0.0566 0.117 Uiso 0.483(17) 1 calc PR A 2
C47B C 0.8600(16) 1.038(2) 0.0118(6) 0.080(8) Uani 0.483(17) 1 d PD A 2
H47B H 0.8959 1.0305 0.0484 0.096 Uiso 0.483(17) 1 calc PR A 2
C48B C 0.9263(13) 1.0525(15) -0.0485(5) 0.048(5) Uani 0.483(17) 1 d PD A 2
H48B H 1.0037 1.0590 -0.0526 0.058 Uiso 0.483(17) 1 calc PR A 2
C49 C 1.0243(8) 1.1739(6) -0.1756(4) 0.0417(16) Uani 1 1 d . A .
H49A H 1.0169 1.1899 -0.1308 0.050 Uiso 1 1 calc R . .
H49B H 1.1119 1.1531 -0.1978 0.050 Uiso 1 1 calc R . .
C50 C 0.9659(7) 0.9845(5) -0.3628(4) 0.0379(15) Uani 1 1 d . . .
H50A H 0.9646 0.9757 -0.4076 0.045 Uiso 1 1 calc R . .
H50B H 1.0191 0.9157 -0.3445 0.045 Uiso 1 1 calc R . .
C51 C 0.7510(6) 1.2993(5) -0.3209(3) 0.0312(13) Uani 1 1 d . . .
C52 C 0.6806(6) 1.2164(5) -0.2012(3) 0.0313(13) Uani 1 1 d . . .
N1 N 0.6974(6) 1.3795(5) -0.3499(3) 0.0389(13) Uani 1 1 d . . .
N2 N 0.5828(6) 1.2392(5) -0.1659(3) 0.0380(13) Uani 1 1 d . . .
P1 P 0.80364(17) 1.04371(13) -0.31356(9) 0.0331(4) Uani 1 1 d . . .
P2 P 1.01420(17) 1.09665(13) -0.35331(8) 0.0328(4) Uani 1 1 d . . .
P3 P 0.91077(17) 1.28689(15) -0.21814(8) 0.0341(4) Uani 1 1 d . . .
P4 P 0.96047(19) 1.07164(16) -0.18286(9) 0.0400(4) Uani 1 1 d . . .
Br1 Br 0.69166(13) 1.53949(9) -0.49241(5) 0.0875(4) Uani 1 1 d . . .
Br2 Br 0.39542(9) 1.57950(9) -0.36291(7) 0.0767(4) Uani 1 1 d . . .
Br3 Br 0.67113(10) 1.63654(7) -0.32962(6) 0.0714(4) Uani 1 1 d . . .
Br4 Br 0.42161(13) 1.22601(10) -0.00694(5) 0.0804(4) Uani 1 1 d . . .
Br5 Br 0.29444(11) 1.46024(8) -0.12795(5) 0.0727(3) Uani 1 1 d . . .
Br6 Br 0.33147(9) 1.17023(8) -0.15820(6) 0.0657(3) Uani 1 1 d . . .
C53 C 0.9385(12) 0.692(2) 0.0253(8) 0.201(14) Uani 1 1 d D . .
H53A H 0.8623 0.6964 0.0125 0.301 Uiso 1 1 d R . .
H53B H 0.9228 0.7295 0.0643 0.301 Uiso 1 1 d R . .
H53C H 0.9966 0.6184 0.0329 0.301 Uiso 1 1 d R . .
C54 C 0.9185(13) 0.5758(10) -0.0913(8) 0.111(6) Uani 1 1 d D . .
H54A H 0.9784 0.5244 -0.1229 0.166 Uiso 1 1 d R . .
H54B H 0.8333 0.5973 -0.0988 0.166 Uiso 1 1 d R . .
H54C H 0.9222 0.5437 -0.0484 0.166 Uiso 1 1 d R . .
O1 O 1.0229(12) 0.7219(10) -0.0334(5) 0.208(10) Uani 1 1 d DU . .
H1 H 1.0161 0.7818 -0.0202 0.249 Uiso 1 1 d R . .
O2 O 0.9409(8) 0.6561(11) -0.1056(5) 0.114(4) Uani 1 1 d D . .
H2 H 1.0101 0.6455 -0.1322 0.137 Uiso 1 1 d R . .


_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
Ru1 C51 1.975(7) . ?
Ru1 C52 1.983(7) . ?
Ru1 P3 2.3572(18) . ?
Ru1 P1 2.3728(18) . ?
Ru1 P2 2.3973(19) . ?
Ru1 P4 2.407(2) . ?
Fe1 N1 1.955(6) . ?
Fe1 Br1 2.2964(16) . ?
Fe1 Br2 2.3124(15) . ?
Fe1 Br3 2.3220(13) . ?
Fe2 N2 1.950(6) . ?
Fe2 Br4 2.3019(17) . ?
Fe2 Br5 2.3184(16) . ?
Fe2 Br6 2.3482(16) . ?
C1 C2 1.379(11) . ?
C1 C6 1.380(12) . ?
C1 P1 1.830(7) . ?
C2 C3 1.405(11) . ?
C2 H2A 0.9300 . ?
C3 C4 1.370(15) . ?
C3 H3A 0.9300 . ?
C4 C5 1.370(16) . ?
C4 H4A 0.9300 . ?
C5 C6 1.393(12) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C8 1.402(11) . ?
C7 C12 1.404(11) . ?
C7 P1 1.815(8) . ?
C8 C9 1.392(11) . ?
C8 H8A 0.9300 . ?
C9 C10 1.371(13) . ?
C9 H9A 0.9300 . ?
C10 C11 1.399(14) . ?
C10 H10A 0.9300 . ?
C11 C12 1.376(11) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C14 1.392(11) . ?
C13 C18 1.400(11) . ?
C13 P2 1.833(7) . ?
C14 C15 1.402(11) . ?
C14 H14A 0.9300 . ?
C15 C16 1.390(15) . ?
C15 H15A 0.9300 . ?
C16 C17 1.363(15) . ?
C16 H16A 0.9300 . ?
C17 C18 1.392(12) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C24 1.403(11) . ?
C19 C20 1.407(11) . ?
C19 P2 1.813(7) . ?
C20 C21 1.375(12) . ?
C20 H20A 0.9300 . ?
C21 C22 1.403(14) . ?
C21 H21A 0.9300 . ?
C22 C23 1.384(13) . ?
C22 H22A 0.9300 . ?
C23 C24 1.391(12) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C25 C26 1.380(10) . ?
C25 C30 1.394(10) . ?
C25 P3 1.819(7) . ?
C26 C27 1.401(10) . ?
C26 H26A 0.9300 . ?
C27 C28 1.385(12) . ?
C27 H27A 0.9300 . ?
C28 C29 1.361(13) . ?
C28 H28A 0.9300 . ?
C29 C30 1.393(11) . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?
C31A C32A 1.389(9) . ?
C31A C36A 1.397(9) . ?
C31A P3 1.824(7) . ?
C32A C33A 1.379(10) . ?
C32A H32A 0.9300 . ?
C33A C34A 1.366(10) . ?
C33A H33A 0.9300 . ?
C34A C35A 1.382(9) . ?
C34A H34A 0.9300 . ?
C35A C36A 1.389(9) . ?
C35A H35A 0.9300 . ?
C36A H36A 0.9300 . ?
C32B C33B 1.383(9) . ?
C32B H32B 0.9300 . ?
C33B H33B 0.9300 . ?
C35B C36B 1.383(10) . ?
C35B H35B 0.9300 . ?
C36B H36B 0.9300 . ?
C37 C38 1.388(11) . ?
C37 C42 1.394(11) . ?
C37 P4 1.824(9) . ?
C38 C39 1.402(13) . ?
C38 H38A 0.9300 . ?
C39 C40 1.386(14) . ?
C39 H39A 0.9300 . ?
C40 C41 1.365(14) . ?
C40 H40A 0.9300 . ?
C41 C42 1.388(14) . ?
C41 H41A 0.9300 . ?
C42 H42A 0.9300 . ?
C43A C44A 1.373(9) . ?
C43A C48A 1.415(9) . ?
C43A P4 1.820(7) . ?
C44A C45A 1.373(10) . ?
C44A H44A 0.9300 . ?
C45A C46A 1.362(10) . ?
C45A H45A 0.9300 . ?
C46A C47A 1.398(9) . ?
C46A H46A 0.9300 . ?
C47A C48A 1.389(9) . ?
C47A H47A 0.9300 . ?
C48A H48A 0.9300 . ?
C44B C45B 1.383(9) . ?
C44B H44B 0.9300 . ?
C45B H45B 0.9300 . ?
C47B C48B 1.385(9) . ?
C47B H47B 0.9300 . ?
C48B H48B 0.9300 . ?
C49 P3 1.849(8) . ?
C49 P4 1.851(7) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 P1 1.852(7) . ?
C50 P2 1.860(7) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 N1 1.181(9) . ?
C52 N2 1.168(9) . ?
C53 O1 1.545(15) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 O2 1.208(13) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9601 . ?
O1 H1 0.8501 . ?
O2 H2 0.8500 . ?

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
C51 Ru1 C52 88.0(3) . . ?
C51 Ru1 P3 90.65(19) . . ?
C52 Ru1 P3 92.58(18) . . ?
C51 Ru1 P1 95.58(19) . . ?
C52 Ru1 P1 93.50(18) . . ?
P3 Ru1 P1 171.44(7) . . ?
C51 Ru1 P2 92.21(19) . . ?
C52 Ru1 P2 164.78(18) . . ?
P3 Ru1 P2 102.63(7) . . ?
P1 Ru1 P2 71.33(6) . . ?
C51 Ru1 P4 161.33(19) . . ?
C52 Ru1 P4 90.34(19) . . ?
P3 Ru1 P4 70.84(7) . . ?
P1 Ru1 P4 103.09(7) . . ?
P2 Ru1 P4 94.21(7) . . ?
N1 Fe1 Br1 110.32(19) . . ?
N1 Fe1 Br2 109.74(19) . . ?
Br1 Fe1 Br2 111.96(7) . . ?
N1 Fe1 Br3 105.74(19) . . ?
Br1 Fe1 Br3 107.83(7) . . ?
Br2 Fe1 Br3 111.06(6) . . ?
N2 Fe2 Br4 111.07(19) . . ?
N2 Fe2 Br5 108.36(18) . . ?
Br4 Fe2 Br5 111.75(6) . . ?
N2 Fe2 Br6 104.17(18) . . ?
Br4 Fe2 Br6 109.55(6) . . ?
Br5 Fe2 Br6 111.69(7) . . ?
C2 C1 C6 119.8(7) . . ?
C2 C1 P1 123.4(6) . . ?
C6 C1 P1 116.8(6) . . ?
C1 C2 C3 119.8(8) . . ?
C1 C2 H2A 120.1 . . ?
C3 C2 H2A 120.1 . . ?
C4 C3 C2 120.4(8) . . ?
C4 C3 H3A 119.8 . . ?
C2 C3 H3A 119.8 . . ?
C3 C4 C5 119.2(7) . . ?
C3 C4 H4A 120.4 . . ?
C5 C4 H4A 120.4 . . ?
C4 C5 C6 121.3(10) . . ?
C4 C5 H5A 119.3 . . ?
C6 C5 H5A 119.3 . . ?
C1 C6 C5 119.4(9) . . ?
C1 C6 H6A 120.3 . . ?
C5 C6 H6A 120.3 . . ?
C8 C7 C12 119.2(7) . . ?
C8 C7 P1 120.4(6) . . ?
C12 C7 P1 120.4(6) . . ?
C9 C8 C7 120.3(7) . . ?
C9 C8 H8A 119.8 . . ?
C7 C8 H8A 119.8 . . ?
C10 C9 C8 120.4(8) . . ?
C10 C9 H9A 119.8 . . ?
C8 C9 H9A 119.8 . . ?
C9 C10 C11 119.3(8) . . ?
C9 C10 H10A 120.3 . . ?
C11 C10 H10A 120.3 . . ?
C12 C11 C10 121.5(8) . . ?
C12 C11 H11A 119.3 . . ?
C10 C11 H11A 119.3 . . ?
C11 C12 C7 119.2(8) . . ?
C11 C12 H12A 120.4 . . ?
C7 C12 H12A 120.4 . . ?
C14 C13 C18 119.3(7) . . ?
C14 C13 P2 119.6(5) . . ?
C18 C13 P2 120.9(6) . . ?
C13 C14 C15 120.3(8) . . ?
C13 C14 H14A 119.8 . . ?
C15 C14 H14A 119.8 . . ?
C16 C15 C14 119.1(9) . . ?
C16 C15 H15A 120.5 . . ?
C14 C15 H15A 120.5 . . ?
C17 C16 C15 120.9(8) . . ?
C17 C16 H16A 119.6 . . ?
C15 C16 H16A 119.6 . . ?
C16 C17 C18 120.6(9) . . ?
C16 C17 H17A 119.7 . . ?
C18 C17 H17A 119.7 . . ?
C17 C18 C13 119.7(9) . . ?
C17 C18 H18A 120.1 . . ?
C13 C18 H18A 120.1 . . ?
C24 C19 C20 117.9(7) . . ?
C24 C19 P2 120.0(5) . . ?
C20 C19 P2 122.1(6) . . ?
C21 C20 C19 120.6(8) . . ?
C21 C20 H20A 119.7 . . ?
C19 C20 H20A 119.7 . . ?
C20 C21 C22 121.0(8) . . ?
C20 C21 H21A 119.5 . . ?
C22 C21 H21A 119.5 . . ?
C23 C22 C21 118.9(8) . . ?
C23 C22 H22A 120.5 . . ?
C21 C22 H22A 120.5 . . ?
C22 C23 C24 120.2(8) . . ?
C22 C23 H23A 119.9 . . ?
C24 C23 H23A 119.9 . . ?
C23 C24 C19 121.2(7) . . ?
C23 C24 H24A 119.4 . . ?
C19 C24 H24A 119.4 . . ?
C26 C25 C30 119.0(6) . . ?
C26 C25 P3 120.6(5) . . ?
C30 C25 P3 120.4(6) . . ?
C25 C26 C27 121.0(7) . . ?
C25 C26 H26A 119.5 . . ?
C27 C26 H26A 119.5 . . ?
C28 C27 C26 118.9(7) . . ?
C28 C27 H27A 120.5 . . ?
C26 C27 H27A 120.5 . . ?
C29 C28 C27 120.4(7) . . ?
C29 C28 H28A 119.8 . . ?
C27 C28 H28A 119.8 . . ?
C28 C29 C30 120.9(8) . . ?
C28 C29 H29A 119.6 . . ?
C30 C29 H29A 119.6 . . ?
C29 C30 C25 119.7(7) . . ?
C29 C30 H30A 120.1 . . ?
C25 C30 H30A 120.1 . . ?
C32A C31A C36A 115.9(8) . . ?
C32A C31A P3 119.5(7) . . ?
C36A C31A P3 123.4(6) . . ?
C33A C32A C31A 121.4(11) . . ?
C33A C32A H32A 119.3 . . ?
C31A C32A H32A 119.3 . . ?
C34A C33A C32A 118.7(11) . . ?
C34A C33A H33A 120.7 . . ?
C32A C33A H33A 120.7 . . ?
C33A C34A C35A 119.8(10) . . ?
C33A C34A H34A 120.1 . . ?
C35A C34A H34A 120.1 . . ?
C34A C35A C36A 116.7(10) . . ?
C34A C35A H35A 121.7 . . ?
C36A C35A H35A 121.7 . . ?
C35A C36A C31A 122.6(10) . . ?
C35A C36A H36A 118.7 . . ?
C31A C36A H36A 118.7 . . ?
C33B C32B H32B 119.9 . . ?
C32B C33B H33B 119.7 . . ?
C36B C35B H35B 119.5 . . ?
C35B C36B H36B 120.9 . . ?
C38 C37 C42 119.1(8) . . ?
C38 C37 P4 117.5(6) . . ?
C42 C37 P4 123.4(6) . . ?
C37 C38 C39 120.3(8) . . ?
C37 C38 H38A 119.8 . . ?
C39 C38 H38A 119.8 . . ?
C40 C39 C38 119.1(9) . . ?
C40 C39 H39A 120.5 . . ?
C38 C39 H39A 120.5 . . ?
C41 C40 C39 120.9(9) . . ?
C41 C40 H40A 119.6 . . ?
C39 C40 H40A 119.6 . . ?
C40 C41 C42 120.2(8) . . ?
C40 C41 H41A 119.9 . . ?
C42 C41 H41A 119.9 . . ?
C41 C42 C37 120.3(8) . . ?
C41 C42 H42A 119.8 . . ?
C37 C42 H42A 119.8 . . ?
C44A C43A C48A 116.4(8) . . ?
C44A C43A P4 120.9(8) . . ?
C48A C43A P4 121.8(6) . . ?
C45A C44A C43A 122.8(11) . . ?
C45A C44A H44A 118.6 . . ?
C43A C44A H44A 118.6 . . ?
C46A C45A C44A 118.5(11) . . ?
C46A C45A H45A 120.7 . . ?
C44A C45A H45A 120.7 . . ?
C45A C46A C47A 119.7(10) . . ?
C45A C46A H46A 120.1 . . ?
C47A C46A H46A 120.1 . . ?
C48A C47A C46A 117.6(10) . . ?
C48A C47A H47A 121.2 . . ?
C46A C47A H47A 121.2 . . ?
C47A C48A C43A 121.2(10) . . ?
C47A C48A H48A 119.4 . . ?
C43A C48A H48A 119.4 . . ?
C45B C44B H44B 120.2 . . ?
C44B C45B H45B 120.0 . . ?
C48B C47B H47B 119.0 . . ?
C47B C48B H48B 121.0 . . ?
P3 C49 P4 96.5(3) . . ?
P3 C49 H49A 112.4 . . ?
P4 C49 H49A 112.4 . . ?
P3 C49 H49B 112.4 . . ?
P4 C49 H49B 112.4 . . ?
H49A C49 H49B 110.0 . . ?
P1 C50 P2 97.0(3) . . ?
P1 C50 H50A 112.4 . . ?
P2 C50 H50A 112.4 . . ?
P1 C50 H50B 112.4 . . ?
P2 C50 H50B 112.4 . . ?
H50A C50 H50B 109.9 . . ?
N1 C51 Ru1 173.6(6) . . ?
N2 C52 Ru1 176.2(6) . . ?
C51 N1 Fe1 167.8(6) . . ?
C52 N2 Fe2 174.2(6) . . ?
C7 P1 C1 102.5(3) . . ?
C7 P1 C50 107.1(4) . . ?
C1 P1 C50 107.2(3) . . ?
C7 P1 Ru1 119.3(2) . . ?
C1 P1 Ru1 124.1(3) . . ?
C50 P1 Ru1 94.8(2) . . ?
C19 P2 C13 103.2(3) . . ?
C19 P2 C50 106.2(3) . . ?
C13 P2 C50 105.6(3) . . ?
C19 P2 Ru1 125.3(2) . . ?
C13 P2 Ru1 119.8(2) . . ?
C50 P2 Ru1 93.8(2) . . ?
C25 P3 C31A 104.9(3) . . ?
C25 P3 C49 106.9(3) . . ?
C31A P3 C49 108.5(3) . . ?
C25 P3 Ru1 122.8(2) . . ?
C31A P3 Ru1 117.0(2) . . ?
C49 P3 Ru1 95.4(2) . . ?
C43A P4 C37 103.1(4) . . ?
C43A P4 C49 105.5(4) . . ?
C37 P4 C49 106.9(4) . . ?
C43A P4 Ru1 118.8(3) . . ?
C37 P4 Ru1 125.9(3) . . ?
C49 P4 Ru1 93.7(2) . . ?
O1 C53 H53A 109.3 . . ?
O1 C53 H53B 115.1 . . ?
H53A C53 H53B 113.7 . . ?
O1 C53 H53C 98.4 . . ?
H53A C53 H53C 113.7 . . ?
H53B C53 H53C 105.7 . . ?
O2 C54 H54A 103.2 . . ?
O2 C54 H54B 104.4 . . ?
H54A C54 H54B 110.3 . . ?
O2 C54 H54C 120.5 . . ?
H54A C54 H54C 110.3 . . ?
H54B C54 H54C 107.8 . . ?
C53 O1 H1 98.9 . . ?
C54 O2 H2 114.6 . . ?

_diffrn_measured_fraction_theta_max 0.950
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.950
_refine_diff_density_max         2.136
_refine_diff_density_min         -2.082
_refine_diff_density_rms         0.163
####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_a
_database_code_depnum_ccdc_archive 'CCDC 997330'
_audit_update_record             
;
2014-04-15 deposited with the CCDC.
2014-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H46 Cl8 Fe2 N2 O0 Os P4'
_chemical_formula_weight         1420.30

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'
P P 0.1023 0.0942 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -1.2165 7.6030 '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                   11.400(3)
_cell_length_b                   13.291(4)
_cell_length_c                   21.017(6)
_cell_angle_alpha                83.848(11)
_cell_angle_beta                 77.910(10)
_cell_angle_gamma                65.448(8)
_cell_volume                     2831.5(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    8603
_cell_measurement_theta_min      2.0268
_cell_measurement_theta_max      27.4662

_exptl_crystal_description       Prism
_exptl_crystal_colour            RED
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.124
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1404
_exptl_absorpt_coefficient_mu    3.272
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7353
_exptl_absorpt_process_details   'RIGAKU/MSC(2004), CrystalClear Version 1.3.6'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(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  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28707
_diffrn_reflns_av_R_equivalents  0.0832
_diffrn_reflns_av_sigmaI/netI    0.0679
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         27.52
_reflns_number_total             12525
_reflns_number_gt                11040
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.1480P)²+16.0921P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12525
_refine_ls_number_parameters     732
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0714
_refine_ls_wR_factor_ref         0.2316
_refine_ls_wR_factor_gt          0.2026
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.054
_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
Os1 Os 0.66418(3) 0.32289(2) 0.265498(13) 0.02895(13) Uani 1 1 d . A .
Fe1 Fe 0.88673(11) -0.03009(10) 0.38882(6) 0.0350(3) Uani 1 1 d . . .
Fe2 Fe 1.10461(13) 0.22216(12) 0.11320(7) 0.0420(3) Uani 1 1 d . . .
P1 P 0.5921(2) 0.21096(18) 0.21750(10) 0.0322(4) Uani 1 1 d . . .
P2 P 0.5447(2) 0.42762(18) 0.18191(10) 0.0339(4) Uani 1 1 d . . .
P3 P 0.7020(2) 0.45652(16) 0.31448(10) 0.0290(4) Uani 1 1 d . . .
P4 P 0.48587(19) 0.40514(16) 0.35329(10) 0.0290(4) Uani 1 1 d . . .
Cl1 Cl 0.8042(4) -0.0391(3) 0.49061(15) 0.0756(10) Uani 1 1 d . . .
Cl2 Cl 1.0990(2) -0.0870(3) 0.37292(19) 0.0665(8) Uani 1 1 d . . .
Cl3 Cl 0.8290(3) -0.1280(2) 0.3350(2) 0.0731(10) Uani 1 1 d . . .
Cl4 Cl 1.0939(3) 0.2661(3) 0.01149(14) 0.0672(8) Uani 1 1 d . . .
Cl5 Cl 1.1768(3) 0.3277(2) 0.15286(15) 0.0557(6) Uani 1 1 d . . .
Cl6 Cl 1.2212(3) 0.0462(2) 0.12687(16) 0.0654(7) Uani 1 1 d . . .
C1 C 0.4970(8) 0.1381(6) 0.2656(4) 0.0306(15) Uani 1 1 d . A .
C2 C 0.5045(8) 0.1147(7) 0.3310(5) 0.0369(17) Uani 1 1 d . . .
H2A H 0.5588 0.1349 0.3494 0.044 Uiso 1 1 calc R A .
C3 C 0.4313(9) 0.0610(8) 0.3694(5) 0.0418(19) Uani 1 1 d . A .
H3A H 0.4366 0.0447 0.4132 0.050 Uiso 1 1 calc R . .
C4 C 0.3502(9) 0.0324(7) 0.3409(5) 0.043(2) Uani 1 1 d . . .
H4A H 0.3008 -0.0033 0.3660 0.052 Uiso 1 1 calc R A .
C5 C 0.3417(10) 0.0557(8) 0.2766(5) 0.047(2) Uani 1 1 d . A .
H5A H 0.2857 0.0367 0.2588 0.057 Uiso 1 1 calc R . .
C6 C 0.4167(9) 0.1080(8) 0.2374(5) 0.0407(19) Uani 1 1 d . . .
H6A H 0.4127 0.1222 0.1934 0.049 Uiso 1 1 calc R A .
C7A C 0.7113(9) 0.1115(8) 0.1580(5) 0.042(2) Uani 0.48(2) 1 d P A 1
C8A C 0.8470(18) 0.0458(14) 0.1681(11) 0.030(4) Uani 0.48(2) 1 d P A 1
H8AA H 0.8718 0.0555 0.2057 0.035 Uiso 0.48(2) 1 calc PR A 1
C9A C 0.939(2) -0.0303(17) 0.1227(15) 0.038(6) Uani 0.48(2) 1 d P A 1
H9AA H 1.0241 -0.0715 0.1294 0.046 Uiso 0.48(2) 1 calc PR A 1
C10A C 0.9014(15) -0.0421(14) 0.0709(7) 0.075(4) Uani 0.48(2) 1 d P A 1
H10A H 0.9259 -0.1087 0.0509 0.090 Uiso 0.48(2) 1 calc PR A 1
C11A C 0.812(5) 0.070(4) 0.048(2) 0.108(13) Uani 0.48(2) 1 d PU A 1
H11A H 0.8240 0.0905 0.0044 0.130 Uiso 0.48(2) 1 calc PR A 1
C12A C 0.709(6) 0.144(5) 0.093(3) 0.126(17) Uani 0.48(2) 1 d PU A 1
H12A H 0.6454 0.2091 0.0803 0.152 Uiso 0.48(2) 1 calc PR A 1
C7B C 0.7113(9) 0.1115(8) 0.1580(5) 0.042(2) Uani 0.52 1 d P A 2
C8B C 0.804(3) 0.037(3) 0.1753(17) 0.063(8) Uani 0.52(2) 1 d PU A 2
H8BA H 0.8109 0.0312 0.2190 0.075 Uiso 0.52(2) 1 calc PR A 2
C9B C 0.902(3) -0.041(3) 0.1315(14) 0.052(7) Uani 0.52(2) 1 d PU A 2
H9BA H 0.9727 -0.0948 0.1478 0.062 Uiso 0.52(2) 1 calc PR A 2
C10B C 0.9014(15) -0.0421(14) 0.0709(7) 0.075(4) Uani 0.52 1 d P A 2
H10B H 0.9755 -0.0683 0.0384 0.090 Uiso 0.52(2) 1 calc PR A 2
C11B C 0.7707(18) 0.0022(15) 0.0610(9) 0.041(4) Uani 0.52(2) 1 d PU A 2
H11B H 0.7461 -0.0218 0.0281 0.049 Uiso 0.52(2) 1 calc PR A 2
C12B C 0.6804(17) 0.0846(16) 0.1037(9) 0.040(4) Uani 0.52(2) 1 d PU A 2
H12B H 0.5958 0.1230 0.0954 0.048 Uiso 0.52(2) 1 calc PR A 2
C13A C 0.6348(11) 0.4441(9) 0.1013(4) 0.046(2) Uani 0.552(17) 1 d P A 1
C14A C 0.7167(18) 0.4890(19) 0.0957(10) 0.046(4) Uani 0.552(17) 1 d P A 1
H14A H 0.7311 0.5105 0.1331 0.055 Uiso 0.552(17) 1 calc PR A 1
C15A C 0.782(2) 0.506(2) 0.0379(11) 0.054(6) Uani 0.552(17) 1 d P A 1
H15A H 0.8353 0.5439 0.0359 0.065 Uiso 0.552(17) 1 calc PR A 1
C16A C 0.773(2) 0.4677(18) -0.0206(7) 0.088(5) Uani 0.552(17) 1 d P A 1
H16A H 0.8372 0.4513 -0.0580 0.105 Uiso 0.552(17) 1 calc PR A 1
C17A C 0.646(3) 0.458(3) -0.0132(17) 0.094(9) Uani 0.552(17) 1 d PU A 1
H17A H 0.6089 0.4663 -0.0498 0.113 Uiso 0.552(17) 1 calc PR A 1
C18A C 0.581(3) 0.436(3) 0.0475(12) 0.085(10) Uani 0.552(17) 1 d P A 1
H18A H 0.5091 0.4181 0.0523 0.102 Uiso 0.552(17) 1 calc PR A 1
C13B C 0.6348(11) 0.4441(9) 0.1013(4) 0.046(2) Uani 0.45 1 d P A 2
C14B C 0.650(4) 0.541(3) 0.0778(12) 0.065(9) Uani 0.448(17) 1 d P A 2
H14B H 0.6063 0.6059 0.1008 0.078 Uiso 0.448(17) 1 calc PR A 2
C15B C 0.740(5) 0.535(4) 0.013(2) 0.085(12) Uani 0.448(17) 1 d P A 2
H15B H 0.7684 0.5912 0.0011 0.102 Uiso 0.448(17) 1 calc PR A 2
C16B C 0.773(2) 0.4677(18) -0.0206(7) 0.088(5) Uani 0.45 1 d P A 2
H16B H 0.8043 0.4801 -0.0639 0.105 Uiso 0.448(17) 1 calc PR A 2
C17B C 0.772(2) 0.362(2) -0.0021(10) 0.051(6) Uani 0.448(17) 1 d P A 2
H17B H 0.8127 0.3040 -0.0312 0.061 Uiso 0.448(17) 1 calc PR A 2
C18B C 0.708(2) 0.3462(18) 0.0593(10) 0.049(6) Uani 0.448(17) 1 d P A 2
H18B H 0.7114 0.2766 0.0739 0.059 Uiso 0.448(17) 1 calc PR A 2
C19 C 0.4058(9) 0.5632(7) 0.1946(4) 0.0360(17) Uani 1 1 d . A .
C20 C 0.4300(9) 0.6498(8) 0.2116(4) 0.0397(18) Uani 1 1 d . . .
H20A H 0.5140 0.6374 0.2168 0.048 Uiso 1 1 calc R A .
C21 C 0.3303(12) 0.7548(9) 0.2210(5) 0.052(2) Uani 1 1 d . A .
H21A H 0.3479 0.8124 0.2320 0.062 Uiso 1 1 calc R . .
C22 C 0.2049(12) 0.7738(10) 0.2140(6) 0.058(3) Uani 1 1 d . . .
H22A H 0.1377 0.8439 0.2211 0.069 Uiso 1 1 calc R A .
C23 C 0.1795(11) 0.6890(9) 0.1966(6) 0.053(2) Uani 1 1 d . A .
H23A H 0.0954 0.7021 0.1912 0.063 Uiso 1 1 calc R . .
C24 C 0.2818(10) 0.5814(9) 0.1866(5) 0.045(2) Uani 1 1 d . . .
H24A H 0.2650 0.5238 0.1749 0.054 Uiso 1 1 calc R A .
C25 C 0.8165(8) 0.4121(7) 0.3704(5) 0.0364(17) Uani 1 1 d . A .
C26 C 0.9249(9) 0.3108(7) 0.3626(4) 0.0389(18) Uani 1 1 d . . .
H26A H 0.9404 0.2673 0.3274 0.047 Uiso 1 1 calc R A .
C27 C 1.0104(10) 0.2740(8) 0.4069(5) 0.046(2) Uani 1 1 d . A .
H27A H 1.0828 0.2066 0.4013 0.055 Uiso 1 1 calc R . .
C28 C 0.9865(10) 0.3382(9) 0.4589(5) 0.047(2) Uani 1 1 d . . .
H28A H 1.0416 0.3120 0.4894 0.056 Uiso 1 1 calc R A .
C29 C 0.8835(10) 0.4405(9) 0.4673(5) 0.047(2) Uani 1 1 d . A .
H29A H 0.8709 0.4842 0.5019 0.056 Uiso 1 1 calc R . .
C30 C 0.7980(8) 0.4774(7) 0.4225(5) 0.0371(17) Uani 1 1 d . . .
H30A H 0.7280 0.5463 0.4275 0.045 Uiso 1 1 calc R A .
C31 C 0.7355(8) 0.5700(7) 0.2699(5) 0.0366(17) Uani 1 1 d . A .
C32 C 0.8363(11) 0.5428(9) 0.2170(6) 0.056(3) Uani 1 1 d . . .
H32A H 0.8841 0.4696 0.2048 0.068 Uiso 1 1 calc R A .
C33 C 0.8650(15) 0.6284(11) 0.1819(8) 0.078(4) Uani 1 1 d . A .
H33A H 0.9364 0.6104 0.1478 0.094 Uiso 1 1 calc R . .
C34 C 0.7922(12) 0.7363(10) 0.1963(6) 0.057(3) Uani 1 1 d . . .
H34A H 0.8113 0.7915 0.1712 0.069 Uiso 1 1 calc R A .
C35 C 0.6899(11) 0.7631(8) 0.2482(6) 0.049(2) Uani 1 1 d . A .
H35A H 0.6374 0.8371 0.2575 0.059 Uiso 1 1 calc R . .
C36 C 0.6642(10) 0.6812(7) 0.2868(5) 0.0422(19) Uani 1 1 d . . .
H36A H 0.5995 0.6999 0.3240 0.051 Uiso 1 1 calc R A .
C37 C 0.3144(8) 0.4704(7) 0.3461(4) 0.0347(16) Uani 1 1 d . A .
C38 C 0.2568(8) 0.4119(7) 0.3223(5) 0.0374(18) Uani 1 1 d . . .
H38A H 0.3072 0.3386 0.3108 0.045 Uiso 1 1 calc R A .
C39 C 0.1264(9) 0.4597(8) 0.3153(6) 0.047(2) Uani 1 1 d . A .
H39A H 0.0904 0.4196 0.2983 0.056 Uiso 1 1 calc R . .
C40 C 0.0498(9) 0.5692(9) 0.3342(5) 0.048(2) Uani 1 1 d . . .
H40A H -0.0380 0.6022 0.3299 0.058 Uiso 1 1 calc R A .
C41 C 0.1045(9) 0.6285(8) 0.3591(5) 0.046(2) Uani 1 1 d . A .
H41A H 0.0536 0.7012 0.3717 0.056 Uiso 1 1 calc R . .
C42 C 0.2346(9) 0.5794(7) 0.3654(5) 0.0397(19) Uani 1 1 d . . .
H42A H 0.2702 0.6194 0.3828 0.048 Uiso 1 1 calc R A .
C43 C 0.4824(9) 0.3319(7) 0.4323(4) 0.0345(16) Uani 1 1 d . A .
C44 C 0.5859(9) 0.3048(7) 0.4660(5) 0.0397(18) Uani 1 1 d . . .
H44A H 0.6535 0.3278 0.4500 0.048 Uiso 1 1 calc R A .
C45 C 0.5858(11) 0.2434(8) 0.5233(5) 0.050(2) Uani 1 1 d . A .
H45A H 0.6547 0.2246 0.5456 0.060 Uiso 1 1 calc R . .
C46 C 0.4867(13) 0.2095(7) 0.5482(4) 0.052(3) Uani 1 1 d . . .
H46A H 0.4888 0.1688 0.5871 0.063 Uiso 1 1 calc R A .
C47 C 0.3841(11) 0.2353(8) 0.5160(5) 0.050(2) Uani 1 1 d . A .
H47A H 0.3168 0.2123 0.5328 0.060 Uiso 1 1 calc R . .
C48 C 0.3824(10) 0.2966(7) 0.4574(5) 0.0420(19) Uani 1 1 d . . .
H48A H 0.3139 0.3139 0.4351 0.050 Uiso 1 1 calc R A .
C49 C 0.4796(10) 0.3253(8) 0.1727(4) 0.0388(18) Uani 1 1 d . A .
H49A H 0.4907 0.3082 0.1275 0.047 Uiso 1 1 calc R . .
H49B H 0.3884 0.3476 0.1935 0.047 Uiso 1 1 calc R . .
C50 C 0.5350(8) 0.5179(7) 0.3640(4) 0.0318(15) Uani 1 1 d . A .
H50A H 0.5362 0.5262 0.4091 0.038 Uiso 1 1 calc R . .
H50B H 0.4806 0.5882 0.3459 0.038 Uiso 1 1 calc R . .
C51 C 0.7576(9) 0.1966(7) 0.3236(4) 0.0366(17) Uani 1 1 d . . .
C52 C 0.8345(9) 0.2785(7) 0.2024(4) 0.0363(17) Uani 1 1 d . . .
C53 C 0.550(6) 0.799(6) 0.003(3) 0.18(3) Uani 0.50 1 d PDU B 1
H53A H 0.5314 0.8328 -0.0388 0.214 Uiso 0.50 1 calc PR B 1
H53B H 0.6360 0.7390 -0.0032 0.214 Uiso 0.50 1 calc PR B 1
Cl7 Cl 0.545(9) 0.898(7) 0.054(5) 0.67(7) Uani 0.50 1 d PDU B 1
Cl8 Cl 0.4314(11) 0.7493(8) 0.0405(5) 0.101(3) Uani 0.50 1 d PD B 1
C53A C 0.507(3) 0.809(2) 0.0474(10) 0.13(2) Uani 0.50 1 d PD C 2
H53C H 0.5524 0.7321 0.0361 0.159 Uiso 0.50 1 calc PR C 2
H53D H 0.4136 0.8271 0.0603 0.159 Uiso 0.50 1 calc PR C 2
Cl7A Cl 0.5688(11) 0.8401(12) 0.1087(6) 0.123(4) Uani 0.50 1 d PD C 2
Cl8A Cl 0.5367(18) 0.895(2) -0.0171(10) 0.231(12) Uani 0.50 1 d PD C 2
N1 N 0.8085(8) 0.1211(6) 0.3537(4) 0.0413(17) Uani 1 1 d . A .
N2 N 0.9302(9) 0.2570(6) 0.1654(4) 0.0463(18) Uani 1 1 d . A .


_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
Os1 C52 2.004(9) . ?
Os1 C51 2.016(9) . ?
Os1 P1 2.364(2) . ?
Os1 P3 2.370(2) . ?
Os1 P4 2.397(2) . ?
Os1 P2 2.405(2) . ?
Fe1 N1 1.961(8) . ?
Fe1 Cl1 2.162(3) . ?
Fe1 Cl2 2.176(3) . ?
Fe1 Cl3 2.178(3) . ?
Fe2 N2 1.950(8) . ?
Fe2 Cl4 2.170(3) . ?
Fe2 Cl6 2.180(3) . ?
Fe2 Cl5 2.199(3) . ?
P1 C7A 1.818(9) . ?
P1 C1 1.828(8) . ?
P1 C49 1.850(9) . ?
P2 C13A 1.832(9) . ?
P2 C19 1.838(9) . ?
P2 C49 1.842(8) . ?
P3 C25 1.813(9) . ?
P3 C31 1.823(8) . ?
P3 C50 1.853(8) . ?
P4 C37 1.812(9) . ?
P4 C43 1.835(8) . ?
P4 C50 1.853(8) . ?
C1 C2 1.388(12) . ?
C1 C6 1.391(12) . ?
C2 C3 1.395(12) . ?
C2 H2A 0.9300 . ?
C3 C4 1.390(14) . ?
C3 H3A 0.9300 . ?
C4 C5 1.367(15) . ?
C4 H4A 0.9300 . ?
C5 C6 1.403(12) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7A C12A 1.39(6) . ?
C7A C8A 1.47(2) . ?
C8A C9A 1.39(3) . ?
C8A H8AA 0.9300 . ?
C9A C10A 1.29(3) . ?
C9A H9AA 0.9300 . ?
C10A C11A 1.51(5) . ?
C10A H10A 0.9300 . ?
C11A C12A 1.42(7) . ?
C11A H11A 0.9300 . ?
C12A H12A 0.9300 . ?
C8B C9B 1.41(4) . ?
C8B H8BA 0.9300 . ?
C9B H9BA 0.9300 . ?
C11B C12B 1.40(2) . ?
C11B H11B 0.9300 . ?
C12B H12B 0.9300 . ?
C13A C14A 1.28(2) . ?
C13A C18A 1.42(3) . ?
C14A C15A 1.34(3) . ?
C14A H14A 0.9300 . ?
C15A C16A 1.42(3) . ?
C15A H15A 0.9300 . ?
C16A C17A 1.48(4) . ?
C16A H16A 0.9300 . ?
C17A C18A 1.40(4) . ?
C17A H17A 0.9300 . ?
C18A H18A 0.9300 . ?
C14B C15B 1.51(4) . ?
C14B H14B 0.9300 . ?
C15B H15B 0.9300 . ?
C17B C18B 1.38(3) . ?
C17B H17B 0.9300 . ?
C18B H18B 0.9300 . ?
C19 C24 1.376(12) . ?
C19 C20 1.386(13) . ?
C20 C21 1.387(14) . ?
C20 H20A 0.9300 . ?
C21 C22 1.382(16) . ?
C21 H21A 0.9300 . ?
C22 C23 1.376(17) . ?
C22 H22A 0.9300 . ?
C23 C24 1.424(16) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C25 C26 1.395(12) . ?
C25 C30 1.398(12) . ?
C26 C27 1.394(13) . ?
C26 H26A 0.9300 . ?
C27 C28 1.371(15) . ?
C27 H27A 0.9300 . ?
C28 C29 1.377(14) . ?
C28 H28A 0.9300 . ?
C29 C30 1.401(13) . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?
C31 C32 1.376(13) . ?
C31 C36 1.401(12) . ?
C32 C33 1.406(14) . ?
C32 H32A 0.9300 . ?
C33 C34 1.355(18) . ?
C33 H33A 0.9300 . ?
C34 C35 1.374(17) . ?
C34 H34A 0.9300 . ?
C35 C36 1.379(13) . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
C37 C38 1.389(12) . ?
C37 C42 1.402(12) . ?
C38 C39 1.386(13) . ?
C38 H38A 0.9300 . ?
C39 C40 1.400(15) . ?
C39 H39A 0.9300 . ?
C40 C41 1.386(15) . ?
C40 H40A 0.9300 . ?
C41 C42 1.379(13) . ?
C41 H41A 0.9300 . ?
C42 H42A 0.9300 . ?
C43 C48 1.392(12) . ?
C43 C44 1.402(13) . ?
C44 C45 1.381(13) . ?
C44 H44A 0.9300 . ?
C45 C46 1.370(17) . ?
C45 H45A 0.9300 . ?
C46 C47 1.375(18) . ?
C46 H46A 0.9300 . ?
C47 C48 1.400(13) . ?
C47 H47A 0.9300 . ?
C48 H48A 0.9300 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 N1 1.130(12) . ?
C52 N2 1.144(12) . ?
C53 Cl8 1.750(10) . ?
C53 Cl7 1.752(10) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53A Cl8A 1.745(10) . ?
C53A Cl7A 1.750(10) . ?
C53A H53C 0.9700 . ?
C53A H53D 0.9700 . ?

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
C52 Os1 C51 87.4(3) . . ?
C52 Os1 P1 93.5(2) . . ?
C51 Os1 P1 91.7(3) . . ?
C52 Os1 P3 93.2(2) . . ?
C51 Os1 P3 94.7(3) . . ?
P1 Os1 P3 170.93(7) . . ?
C52 Os1 P4 164.0(3) . . ?
C51 Os1 P4 91.7(2) . . ?
P1 Os1 P4 102.58(7) . . ?
P3 Os1 P4 70.89(7) . . ?
C52 Os1 P2 91.2(3) . . ?
C51 Os1 P2 162.0(3) . . ?
P1 Os1 P2 70.40(8) . . ?
P3 Os1 P2 103.32(7) . . ?
P4 Os1 P2 94.52(8) . . ?
N1 Fe1 Cl1 110.8(3) . . ?
N1 Fe1 Cl2 109.9(3) . . ?
Cl1 Fe1 Cl2 111.79(16) . . ?
N1 Fe1 Cl3 104.7(3) . . ?
Cl1 Fe1 Cl3 108.04(18) . . ?
Cl2 Fe1 Cl3 111.30(13) . . ?
N2 Fe2 Cl4 111.0(3) . . ?
N2 Fe2 Cl6 107.8(3) . . ?
Cl4 Fe2 Cl6 111.72(14) . . ?
N2 Fe2 Cl5 103.8(3) . . ?
Cl4 Fe2 Cl5 109.48(14) . . ?
Cl6 Fe2 Cl5 112.79(14) . . ?
C7A P1 C1 104.8(4) . . ?
C7A P1 C49 107.6(5) . . ?
C1 P1 C49 107.2(4) . . ?
C7A P1 Os1 117.6(3) . . ?
C1 P1 Os1 122.3(3) . . ?
C49 P1 Os1 95.7(3) . . ?
C13A P2 C19 103.1(5) . . ?
C13A P2 C49 105.7(4) . . ?
C19 P2 C49 107.9(4) . . ?
C13A P2 Os1 119.4(4) . . ?
C19 P2 Os1 123.9(3) . . ?
C49 P2 Os1 94.6(3) . . ?
C25 P3 C31 101.9(4) . . ?
C25 P3 C50 107.0(4) . . ?
C31 P3 C50 107.0(4) . . ?
C25 P3 Os1 119.7(3) . . ?
C31 P3 Os1 124.0(3) . . ?
C50 P3 Os1 95.4(3) . . ?
C37 P4 C43 103.0(4) . . ?
C37 P4 C50 106.5(4) . . ?
C43 P4 C50 105.8(4) . . ?
C37 P4 Os1 124.9(3) . . ?
C43 P4 Os1 119.5(3) . . ?
C50 P4 Os1 94.5(3) . . ?
C2 C1 C6 120.4(8) . . ?
C2 C1 P1 119.1(6) . . ?
C6 C1 P1 120.4(6) . . ?
C1 C2 C3 120.6(9) . . ?
C1 C2 H2A 119.7 . . ?
C3 C2 H2A 119.7 . . ?
C2 C3 C4 118.5(9) . . ?
C2 C3 H3A 120.8 . . ?
C4 C3 H3A 120.8 . . ?
C5 C4 C3 121.4(8) . . ?
C5 C4 H4A 119.3 . . ?
C3 C4 H4A 119.3 . . ?
C4 C5 C6 120.5(9) . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 H5A 119.8 . . ?
C1 C6 C5 118.6(9) . . ?
C1 C6 H6A 120.7 . . ?
C5 C6 H6A 120.7 . . ?
C12A C7A C8A 111(3) . . ?
C12A C7A P1 116(2) . . ?
C8A C7A P1 121.3(11) . . ?
C9A C8A C7A 121(2) . . ?
C9A C8A H8AA 119.3 . . ?
C7A C8A H8AA 119.3 . . ?
C10A C9A C8A 118(2) . . ?
C10A C9A H9AA 121.0 . . ?
C8A C9A H9AA 121.0 . . ?
C9A C10A C11A 109(2) . . ?
C9A C10A H10A 125.5 . . ?
C11A C10A H10A 125.5 . . ?
C10A C11A C12A 120(4) . . ?
C10A C11A H11A 119.8 . . ?
C12A C11A H11A 119.8 . . ?
C7A C12A C11A 115(5) . . ?
C7A C12A H12A 122.5 . . ?
C11A C12A H12A 122.5 . . ?
C9B C8B H8BA 119.0 . . ?
C8B C9B H9BA 117.7 . . ?
C12B C11B H11B 122.0 . . ?
C11B C12B H12B 118.6 . . ?
C14A C13A C18A 122.2(16) . . ?
C14A C13A P2 119.6(11) . . ?
C18A C13A P2 115.6(12) . . ?
C13A C14A C15A 122(2) . . ?
C13A C14A H14A 119.1 . . ?
C15A C14A H14A 119.1 . . ?
C14A C15A C16A 122(2) . . ?
C14A C15A H15A 118.9 . . ?
C16A C15A H15A 118.9 . . ?
C15A C16A C17A 110(2) . . ?
C15A C16A H16A 125.1 . . ?
C17A C16A H16A 125.1 . . ?
C18A C17A C16A 122(3) . . ?
C18A C17A H17A 119.1 . . ?
C16A C17A H17A 119.1 . . ?
C17A C18A C13A 114(3) . . ?
C17A C18A H18A 122.9 . . ?
C13A C18A H18A 122.9 . . ?
C15B C14B H14B 121.6 . . ?
C14B C15B H15B 118.2 . . ?
C18B C17B H17B 120.4 . . ?
C17B C18B H18B 121.2 . . ?
C24 C19 C20 119.8(9) . . ?
C24 C19 P2 122.6(7) . . ?
C20 C19 P2 117.6(7) . . ?
C21 C20 C19 120.8(9) . . ?
C21 C20 H20A 119.6 . . ?
C19 C20 H20A 119.6 . . ?
C22 C21 C20 120.0(10) . . ?
C22 C21 H21A 120.0 . . ?
C20 C21 H21A 120.0 . . ?
C21 C22 C23 120.0(11) . . ?
C21 C22 H22A 120.0 . . ?
C23 C22 H22A 120.0 . . ?
C22 C23 C24 120.1(10) . . ?
C22 C23 H23A 120.0 . . ?
C24 C23 H23A 120.0 . . ?
C19 C24 C23 119.4(9) . . ?
C19 C24 H24A 120.3 . . ?
C23 C24 H24A 120.3 . . ?
C26 C25 C30 118.4(8) . . ?
C26 C25 P3 120.5(7) . . ?
C30 C25 P3 121.1(7) . . ?
C27 C26 C25 120.8(9) . . ?
C27 C26 H26A 119.6 . . ?
C25 C26 H26A 119.6 . . ?
C28 C27 C26 119.3(9) . . ?
C28 C27 H27A 120.4 . . ?
C26 C27 H27A 120.4 . . ?
C27 C28 C29 122.0(9) . . ?
C27 C28 H28A 119.0 . . ?
C29 C28 H28A 119.0 . . ?
C28 C29 C30 118.6(9) . . ?
C28 C29 H29A 120.7 . . ?
C30 C29 H29A 120.7 . . ?
C25 C30 C29 120.9(8) . . ?
C25 C30 H30A 119.5 . . ?
C29 C30 H30A 119.5 . . ?
C32 C31 C36 119.5(8) . . ?
C32 C31 P3 117.0(7) . . ?
C36 C31 P3 123.5(7) . . ?
C31 C32 C33 118.3(10) . . ?
C31 C32 H32A 120.8 . . ?
C33 C32 H32A 120.8 . . ?
C34 C33 C32 122.2(11) . . ?
C34 C33 H33A 118.9 . . ?
C32 C33 H33A 118.9 . . ?
C33 C34 C35 119.1(10) . . ?
C33 C34 H34A 120.4 . . ?
C35 C34 H34A 120.4 . . ?
C34 C35 C36 120.5(10) . . ?
C34 C35 H35A 119.8 . . ?
C36 C35 H35A 119.8 . . ?
C35 C36 C31 120.1(9) . . ?
C35 C36 H36A 119.9 . . ?
C31 C36 H36A 119.9 . . ?
C38 C37 C42 117.7(8) . . ?
C38 C37 P4 120.3(7) . . ?
C42 C37 P4 122.0(7) . . ?
C39 C38 C37 121.9(9) . . ?
C39 C38 H38A 119.1 . . ?
C37 C38 H38A 119.1 . . ?
C38 C39 C40 119.1(9) . . ?
C38 C39 H39A 120.5 . . ?
C40 C39 H39A 120.5 . . ?
C41 C40 C39 120.1(9) . . ?
C41 C40 H40A 120.0 . . ?
C39 C40 H40A 120.0 . . ?
C42 C41 C40 119.8(9) . . ?
C42 C41 H41A 120.1 . . ?
C40 C41 H41A 120.1 . . ?
C41 C42 C37 121.5(9) . . ?
C41 C42 H42A 119.3 . . ?
C37 C42 H42A 119.3 . . ?
C48 C43 C44 119.4(8) . . ?
C48 C43 P4 120.8(7) . . ?
C44 C43 P4 119.7(7) . . ?
C45 C44 C43 118.8(9) . . ?
C45 C44 H44A 120.6 . . ?
C43 C44 H44A 120.6 . . ?
C46 C45 C44 121.7(10) . . ?
C46 C45 H45A 119.2 . . ?
C44 C45 H45A 119.2 . . ?
C45 C46 C47 120.5(9) . . ?
C45 C46 H46A 119.8 . . ?
C47 C46 H46A 119.8 . . ?
C46 C47 C48 119.0(10) . . ?
C46 C47 H47A 120.5 . . ?
C48 C47 H47A 120.5 . . ?
C43 C48 C47 120.6(10) . . ?
C43 C48 H48A 119.7 . . ?
C47 C48 H48A 119.7 . . ?
P2 C49 P1 96.3(4) . . ?
P2 C49 H49A 112.5 . . ?
P1 C49 H49A 112.5 . . ?
P2 C49 H49B 112.5 . . ?
P1 C49 H49B 112.5 . . ?
H49A C49 H49B 110.0 . . ?
P4 C50 P3 96.5(4) . . ?
P4 C50 H50A 112.5 . . ?
P3 C50 H50A 112.5 . . ?
P4 C50 H50B 112.5 . . ?
P3 C50 H50B 112.5 . . ?
H50A C50 H50B 110.0 . . ?
N1 C51 Os1 175.2(8) . . ?
N2 C52 Os1 177.5(8) . . ?
Cl8 C53 Cl7 108.3(13) . . ?
Cl8 C53 H53A 110.0 . . ?
Cl7 C53 H53A 110.0 . . ?
Cl8 C53 H53B 110.0 . . ?
Cl7 C53 H53B 110.0 . . ?
H53A C53 H53B 108.4 . . ?
Cl8A C53A Cl7A 102.4(11) . . ?
Cl8A C53A H53C 111.3 . . ?
Cl7A C53A H53C 111.3 . . ?
Cl8A C53A H53D 111.3 . . ?
Cl7A C53A H53D 111.3 . . ?
H53C C53A H53D 109.2 . . ?
C51 N1 Fe1 164.6(8) . . ?
C52 N2 Fe2 171.5(9) . . ?

_diffrn_measured_fraction_theta_max 0.960
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.960
_refine_diff_density_max         2.493
_refine_diff_density_min         -3.676
_refine_diff_density_rms         0.270
####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_a
_database_code_depnum_ccdc_archive 'CCDC 997331'
_audit_update_record             
;
2014-04-15 deposited with the CCDC.
2014-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H44 Br6 Fe2 N2 O0 Os P4'
_chemical_formula_weight         1602.13

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'
P P 0.1023 0.0942 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -1.2165 7.6030 '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                   11.695(2)
_cell_length_b                   13.440(3)
_cell_length_c                   20.777(5)
_cell_angle_alpha                82.415(9)
_cell_angle_beta                 81.139(8)
_cell_angle_gamma                65.160(6)
_cell_volume                     2920.0(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    7646
_cell_measurement_theta_min      2.0520
_cell_measurement_theta_max      27.4855

_exptl_crystal_description       Prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.419
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.058
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1536
_exptl_absorpt_coefficient_mu    6.910
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7671
_exptl_absorpt_process_details   'RIGAKU/MSC(2004), CrystalClear Version 1.3.6'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(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  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27947
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.05
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9760
_reflns_number_gt                8382
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.1875P)²+0.8627P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9760
_refine_ls_number_parameters     604
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0865
_refine_ls_wR_factor_ref         0.2382
_refine_ls_wR_factor_gt          0.2256
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.051
_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
Os1 Os 0.86882(3) 0.65489(2) 0.739265(13) 0.03724(18) Uani 1 1 d . . .
Fe1 Fe 0.62558(13) 1.01800(11) 0.62155(7) 0.0524(4) Uani 1 1 d . . .
Fe2 Fe 0.45920(13) 0.74205(14) 0.88956(7) 0.0590(4) Uani 1 1 d . . .
P1 P 0.8249(2) 0.52731(19) 0.69025(11) 0.0419(5) Uani 1 1 d . . .
P2 P 1.0272(2) 0.58386(18) 0.64874(11) 0.0414(5) Uani 1 1 d . . .
P3 P 0.9496(2) 0.76001(18) 0.78717(11) 0.0406(5) Uani 1 1 d . . .
P4 P 1.0035(2) 0.54037(19) 0.82058(11) 0.0431(5) Uani 1 1 d . . .
C1 C 0.8059(10) 0.4076(8) 0.7349(5) 0.050(2) Uani 1 1 d . . .
C2 C 0.7202(14) 0.4250(11) 0.7921(6) 0.075(3) Uani 1 1 d . . .
H2A H 0.6758 0.4951 0.8066 0.091 Uiso 1 1 calc R . .
C3 C 0.704(2) 0.3366(17) 0.8257(8) 0.113(6) Uani 1 1 d . . .
H3A H 0.6415 0.3491 0.8612 0.135 Uiso 1 1 calc R . .
C4 C 0.775(2) 0.2302(16) 0.8095(8) 0.115(7) Uani 1 1 d . . .
H4A H 0.7666 0.1711 0.8355 0.138 Uiso 1 1 calc R . .
C5 C 0.8569(16) 0.2146(11) 0.7538(9) 0.099(5) Uani 1 1 d . . .
H5A H 0.9031 0.1436 0.7408 0.119 Uiso 1 1 calc R . .
C6 C 0.8738(12) 0.3018(10) 0.7160(7) 0.072(3) Uani 1 1 d . . .
H6A H 0.9304 0.2890 0.6782 0.086 Uiso 1 1 calc R . .
C7 C 0.7022(10) 0.5787(8) 0.6342(5) 0.052(2) Uani 1 1 d . . .
C8 C 0.7130(11) 0.5162(10) 0.5830(5) 0.064(3) Uani 1 1 d . . .
H8A H 0.7793 0.4473 0.5786 0.077 Uiso 1 1 calc R . .
C9 C 0.6234(13) 0.5586(12) 0.5391(6) 0.075(3) Uani 1 1 d . . .
H9A H 0.6319 0.5198 0.5035 0.090 Uiso 1 1 calc R . .
C10 C 0.5212(16) 0.6584(16) 0.5477(7) 0.104(6) Uani 1 1 d . . .
H10A H 0.4620 0.6877 0.5176 0.125 Uiso 1 1 calc R . .
C11 C 0.5085(11) 0.7120(11) 0.5995(6) 0.071(3) Uani 1 1 d . . .
H11A H 0.4377 0.7777 0.6061 0.085 Uiso 1 1 calc R . .
C12 C 0.5987(10) 0.6726(10) 0.6445(6) 0.062(3) Uani 1 1 d . . .
H12A H 0.5870 0.7107 0.6809 0.075 Uiso 1 1 calc R . .
C13 C 1.1984(9) 0.5183(8) 0.6535(4) 0.048(2) Uani 1 1 d . . .
C14 C 1.2708(10) 0.4136(9) 0.6347(6) 0.067(3) Uani 1 1 d . . .
H14A H 1.2319 0.3749 0.6194 0.080 Uiso 1 1 calc R . .
C15 C 1.4023(11) 0.3638(11) 0.6382(7) 0.074(3) Uani 1 1 d . . .
H15A H 1.4510 0.2938 0.6242 0.089 Uiso 1 1 calc R . .
C16 C 1.4566(11) 0.4210(11) 0.6625(6) 0.075(3) Uani 1 1 d . . .
H16A H 1.5430 0.3882 0.6664 0.090 Uiso 1 1 calc R . .
C17 C 1.3853(11) 0.5282(11) 0.6819(6) 0.072(3) Uani 1 1 d . . .
H17A H 1.4233 0.5664 0.6986 0.086 Uiso 1 1 calc R . .
C18 C 1.2581(9) 0.5748(9) 0.6755(5) 0.059(3) Uani 1 1 d . . .
H18A H 1.2103 0.6469 0.6864 0.071 Uiso 1 1 calc R . .
C19 C 1.0175(9) 0.6648(7) 0.5694(4) 0.046(2) Uani 1 1 d . . .
C20 C 0.9082(11) 0.6949(9) 0.5380(5) 0.061(3) Uani 1 1 d . . .
H20A H 0.8444 0.6730 0.5572 0.073 Uiso 1 1 calc R . .
C21 C 0.8949(15) 0.7571(11) 0.4787(6) 0.084(4) Uani 1 1 d . . .
H21A H 0.8236 0.7745 0.4577 0.100 Uiso 1 1 calc R . .
C22 C 0.9851(17) 0.7930(11) 0.4511(6) 0.087(4) Uani 1 1 d . . .
H22A H 0.9740 0.8371 0.4121 0.105 Uiso 1 1 calc R . .
C23 C 1.0940(18) 0.7636(12) 0.4812(7) 0.094(5) Uani 1 1 d . . .
H23A H 1.1567 0.7875 0.4629 0.113 Uiso 1 1 calc R . .
C24 C 1.1069(13) 0.6969(10) 0.5398(5) 0.071(3) Uani 1 1 d . . .
H24A H 1.1817 0.6739 0.5589 0.085 Uiso 1 1 calc R . .
C25 C 1.0334(8) 0.8358(7) 0.7366(4) 0.0460(19) Uani 1 1 d . . .
C26 C 1.1217(10) 0.8592(10) 0.7608(6) 0.066(3) Uani 1 1 d . . .
H26A H 1.1375 0.8384 0.8042 0.079 Uiso 1 1 calc R . .
C27 C 1.1875(12) 0.9139(11) 0.7207(7) 0.077(4) Uani 1 1 d . . .
H27A H 1.2496 0.9265 0.7370 0.093 Uiso 1 1 calc R . .
C28 C 1.1618(12) 0.9489(10) 0.6581(6) 0.069(3) Uani 1 1 d . . .
H28A H 1.2047 0.9873 0.6323 0.082 Uiso 1 1 calc R . .
C29 C 1.0704(11) 0.9276(9) 0.6319(7) 0.068(3) Uani 1 1 d . . .
H29A H 1.0533 0.9500 0.5888 0.082 Uiso 1 1 calc R . .
C30 C 1.0066(9) 0.8713(8) 0.6731(5) 0.052(2) Uani 1 1 d . . .
H30A H 0.9448 0.8577 0.6572 0.063 Uiso 1 1 calc R . .
C31 C 0.8515(10) 0.8533(9) 0.8482(5) 0.055(2) Uani 1 1 d . . .
C32 C 0.9018(15) 0.8681(13) 0.9025(6) 0.091(4) Uani 1 1 d . . .
H32A H 0.9875 0.8296 0.9073 0.110 Uiso 1 1 calc R . .
C33 C 0.823(2) 0.9397(17) 0.9477(8) 0.112(6) Uani 1 1 d . . .
H33A H 0.8557 0.9493 0.9833 0.134 Uiso 1 1 calc R . .
C34 C 0.697(2) 0.9968(14) 0.9412(8) 0.109(6) Uani 1 1 d . . .
H34A H 0.6458 1.0463 0.9718 0.131 Uiso 1 1 calc R . .
C35 C 0.6463(15) 0.9833(13) 0.8925(8) 0.095(5) Uani 1 1 d . . .
H35A H 0.5593 1.0188 0.8903 0.113 Uiso 1 1 calc R . .
C36 C 0.7250(11) 0.9152(9) 0.8441(5) 0.064(3) Uani 1 1 d . . .
H36A H 0.6901 0.9116 0.8076 0.077 Uiso 1 1 calc R . .
C37 C 0.9222(9) 0.5171(10) 0.9001(4) 0.055(2) Uani 1 1 d . . .
C38 C 0.9058(15) 0.4231(14) 0.9158(7) 0.089(4) Uani 1 1 d . . .
H38A H 0.9451 0.3652 0.8888 0.107 Uiso 1 1 calc R . .
C39 C 0.8288(17) 0.4128(17) 0.9731(9) 0.111(5) Uani 1 1 d U . .
H39A H 0.8086 0.3521 0.9821 0.133 Uiso 1 1 calc R . .
C40 C 0.7846(14) 0.4939(15) 1.0151(6) 0.087(4) Uani 1 1 d . . .
H40A H 0.7380 0.4858 1.0544 0.104 Uiso 1 1 calc R . .
C41 C 0.8059(14) 0.5826(14) 1.0015(6) 0.088(4) Uani 1 1 d U . .
H41A H 0.7731 0.6369 1.0310 0.105 Uiso 1 1 calc R . .
C42 C 0.8765(12) 0.5975(12) 0.9441(6) 0.073(3) Uani 1 1 d . . .
H42A H 0.8929 0.6602 0.9353 0.088 Uiso 1 1 calc R . .
C43 C 1.1389(9) 0.4088(8) 0.8083(5) 0.053(2) Uani 1 1 d . . .
C44 C 1.1185(11) 0.3232(9) 0.7884(5) 0.063(3) Uani 1 1 d . . .
H44A H 1.0382 0.3355 0.7791 0.076 Uiso 1 1 calc R . .
C45 C 1.2178(13) 0.2184(10) 0.7822(7) 0.080(3) Uani 1 1 d . . .
H45A H 1.2034 0.1604 0.7706 0.096 Uiso 1 1 calc R . .
C46 C 1.3379(12) 0.2039(10) 0.7937(7) 0.081(4) Uani 1 1 d . . .
H46A H 1.4051 0.1355 0.7888 0.098 Uiso 1 1 calc R . .
C47 C 1.3594(12) 0.2873(12) 0.8120(6) 0.079(3) Uani 1 1 d . . .
H47A H 1.4407 0.2747 0.8199 0.095 Uiso 1 1 calc R . .
C48 C 1.2615(10) 0.3919(9) 0.8193(5) 0.059(2) Uani 1 1 d . . .
H48A H 1.2773 0.4489 0.8311 0.070 Uiso 1 1 calc R . .
C49 C 0.9779(9) 0.4737(7) 0.6389(5) 0.0470(19) Uani 1 1 d . . .
H49A H 0.9678 0.4703 0.5939 0.056 Uiso 1 1 calc R . .
H49B H 1.0353 0.4023 0.6561 0.056 Uiso 1 1 calc R . .
C50 C 1.0674(9) 0.6410(8) 0.8297(5) 0.049(2) Uani 1 1 d . . .
H50A H 1.1527 0.6214 0.8079 0.059 Uiso 1 1 calc R . .
H50B H 1.0653 0.6522 0.8751 0.059 Uiso 1 1 calc R . .
C51 C 0.7677(8) 0.7840(8) 0.6841(4) 0.0445(19) Uani 1 1 d . . .
C52 C 0.7192(10) 0.6867(7) 0.8048(4) 0.046(2) Uani 1 1 d . . .
N1 N 0.7076(8) 0.8641(6) 0.6553(4) 0.0537(19) Uani 1 1 d . . .
N2 N 0.6277(7) 0.7072(8) 0.8407(4) 0.057(2) Uani 1 1 d . . .
Br1 Br 0.67166(16) 1.11484(12) 0.69024(10) 0.1067(6) Uani 1 1 d U . .
Br2 Br 0.7126(2) 1.04662(16) 0.51809(9) 0.1272(8) Uani 1 1 d . . .
Br3 Br 0.41000(13) 1.06765(15) 0.62785(11) 0.1104(6) Uani 1 1 d . . .
Br4 Br 0.38493(14) 0.63391(15) 0.84448(10) 0.1012(5) Uani 1 1 d . . .
Br5 Br 0.46142(18) 0.70008(19) 1.00035(7) 0.1213(7) Uani 1 1 d . . .
Br6 Br 0.33556(18) 0.92754(13) 0.86961(9) 0.1050(5) 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
Os1 C52 1.972(10) . ?
Os1 C51 1.973(10) . ?
Os1 P1 2.367(2) . ?
Os1 P3 2.379(2) . ?
Os1 P2 2.408(2) . ?
Os1 P4 2.408(2) . ?
Fe1 N1 1.961(8) . ?
Fe1 Br2 2.289(2) . ?
Fe1 Br3 2.308(2) . ?
Fe1 Br1 2.310(2) . ?
Fe2 N2 1.967(7) . ?
Fe2 Br5 2.298(2) . ?
Fe2 Br6 2.315(2) . ?
Fe2 Br4 2.327(2) . ?
P1 C1 1.828(9) . ?
P1 C7 1.834(10) . ?
P1 C49 1.840(9) . ?
P2 C13 1.830(10) . ?
P2 C19 1.841(9) . ?
P2 C49 1.844(9) . ?
P3 C31 1.805(10) . ?
P3 C25 1.828(9) . ?
P3 C50 1.840(10) . ?
P4 C43 1.828(10) . ?
P4 C37 1.834(9) . ?
P4 C50 1.839(9) . ?
C1 C6 1.382(16) . ?
C1 C2 1.406(16) . ?
C2 C3 1.367(19) . ?
C2 H2A 0.9300 . ?
C3 C4 1.38(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.36(2) . ?
C4 H4A 0.9300 . ?
C5 C6 1.390(18) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C12 1.347(16) . ?
C7 C8 1.400(15) . ?
C8 C9 1.382(15) . ?
C8 H8A 0.9300 . ?
C9 C10 1.38(2) . ?
C9 H9A 0.9300 . ?
C10 C11 1.33(2) . ?
C10 H10A 0.9300 . ?
C11 C12 1.405(16) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C14 1.376(15) . ?
C13 C18 1.381(14) . ?
C14 C15 1.405(16) . ?
C14 H14A 0.9300 . ?
C15 C16 1.364(19) . ?
C15 H15A 0.9300 . ?
C16 C17 1.405(18) . ?
C16 H16A 0.9300 . ?
C17 C18 1.371(15) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C24 1.330(14) . ?
C19 C20 1.406(15) . ?
C20 C21 1.385(15) . ?
C20 H20A 0.9300 . ?
C21 C22 1.36(2) . ?
C21 H21A 0.9300 . ?
C22 C23 1.39(2) . ?
C22 H22A 0.9300 . ?
C23 C24 1.402(18) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C25 C26 1.376(13) . ?
C25 C30 1.379(13) . ?
C26 C27 1.394(15) . ?
C26 H26A 0.9300 . ?
C27 C28 1.357(17) . ?
C27 H27A 0.9300 . ?
C28 C29 1.415(17) . ?
C28 H28A 0.9300 . ?
C29 C30 1.403(14) . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?
C31 C36 1.368(15) . ?
C31 C32 1.421(15) . ?
C32 C33 1.37(2) . ?
C32 H32A 0.9300 . ?
C33 C34 1.36(3) . ?
C33 H33A 0.9300 . ?
C34 C35 1.32(2) . ?
C34 H34A 0.9300 . ?
C35 C36 1.396(17) . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
C37 C38 1.348(17) . ?
C37 C42 1.382(18) . ?
C38 C39 1.41(2) . ?
C38 H38A 0.9300 . ?
C39 C40 1.36(2) . ?
C39 H39A 0.9300 . ?
C40 C41 1.30(2) . ?
C40 H40A 0.9300 . ?
C41 C42 1.384(17) . ?
C41 H41A 0.9300 . ?
C42 H42A 0.9300 . ?
C43 C44 1.391(16) . ?
C43 C48 1.405(14) . ?
C44 C45 1.406(16) . ?
C44 H44A 0.9300 . ?
C45 C46 1.390(19) . ?
C45 H45A 0.9300 . ?
C46 C47 1.36(2) . ?
C46 H46A 0.9300 . ?
C47 C48 1.401(16) . ?
C47 H47A 0.9300 . ?
C48 H48A 0.9300 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 N1 1.156(12) . ?
C52 N2 1.157(13) . ?

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
C52 Os1 C51 88.9(3) . . ?
C52 Os1 P1 93.1(2) . . ?
C51 Os1 P1 95.2(3) . . ?
C52 Os1 P3 94.0(2) . . ?
C51 Os1 P3 91.9(3) . . ?
P1 Os1 P3 170.12(8) . . ?
C52 Os1 P2 163.7(2) . . ?
C51 Os1 P2 91.7(2) . . ?
P1 Os1 P2 70.69(8) . . ?
P3 Os1 P2 102.25(8) . . ?
C52 Os1 P4 90.1(2) . . ?
C51 Os1 P4 162.2(3) . . ?
P1 Os1 P4 102.65(8) . . ?
P3 Os1 P4 70.43(8) . . ?
P2 Os1 P4 94.20(8) . . ?
N1 Fe1 Br2 111.4(3) . . ?
N1 Fe1 Br3 109.0(3) . . ?
Br2 Fe1 Br3 112.72(11) . . ?
N1 Fe1 Br1 104.3(3) . . ?
Br2 Fe1 Br1 107.91(10) . . ?
Br3 Fe1 Br1 111.17(9) . . ?
N2 Fe2 Br5 114.4(3) . . ?
N2 Fe2 Br6 108.7(3) . . ?
Br5 Fe2 Br6 109.25(10) . . ?
N2 Fe2 Br4 102.7(3) . . ?
Br5 Fe2 Br4 110.27(10) . . ?
Br6 Fe2 Br4 111.45(9) . . ?
C1 P1 C7 103.8(4) . . ?
C1 P1 C49 106.2(4) . . ?
C7 P1 C49 106.2(4) . . ?
C1 P1 Os1 123.7(3) . . ?
C7 P1 Os1 119.1(3) . . ?
C49 P1 Os1 95.4(3) . . ?
C13 P2 C19 101.9(4) . . ?
C13 P2 C49 106.7(4) . . ?
C19 P2 C49 106.4(4) . . ?
C13 P2 Os1 125.0(3) . . ?
C19 P2 Os1 120.4(3) . . ?
C49 P2 Os1 94.0(3) . . ?
C31 P3 C25 103.7(5) . . ?
C31 P3 C50 107.2(5) . . ?
C25 P3 C50 107.7(4) . . ?
C31 P3 Os1 120.4(3) . . ?
C25 P3 Os1 121.0(3) . . ?
C50 P3 Os1 95.2(3) . . ?
C43 P4 C37 104.0(5) . . ?
C43 P4 C50 107.0(4) . . ?
C37 P4 C50 107.4(5) . . ?
C43 P4 Os1 126.2(3) . . ?
C37 P4 Os1 116.0(3) . . ?
C50 P4 Os1 94.3(3) . . ?
C6 C1 C2 119.2(10) . . ?
C6 C1 P1 123.1(8) . . ?
C2 C1 P1 117.7(8) . . ?
C3 C2 C1 118.6(14) . . ?
C3 C2 H2A 120.7 . . ?
C1 C2 H2A 120.7 . . ?
C2 C3 C4 123.1(16) . . ?
C2 C3 H3A 118.5 . . ?
C4 C3 H3A 118.5 . . ?
C5 C4 C3 117.5(13) . . ?
C5 C4 H4A 121.3 . . ?
C3 C4 H4A 121.3 . . ?
C4 C5 C6 121.9(15) . . ?
C4 C5 H5A 119.1 . . ?
C6 C5 H5A 119.1 . . ?
C1 C6 C5 119.6(13) . . ?
C1 C6 H6A 120.2 . . ?
C5 C6 H6A 120.2 . . ?
C12 C7 C8 120.1(10) . . ?
C12 C7 P1 120.2(8) . . ?
C8 C7 P1 119.6(8) . . ?
C9 C8 C7 118.9(12) . . ?
C9 C8 H8A 120.6 . . ?
C7 C8 H8A 120.6 . . ?
C8 C9 C10 120.5(12) . . ?
C8 C9 H9A 119.8 . . ?
C10 C9 H9A 119.8 . . ?
C11 C10 C9 119.2(11) . . ?
C11 C10 H10A 120.4 . . ?
C9 C10 H10A 120.4 . . ?
C10 C11 C12 122.0(13) . . ?
C10 C11 H11A 119.0 . . ?
C12 C11 H11A 119.0 . . ?
C7 C12 C11 118.9(12) . . ?
C7 C12 H12A 120.5 . . ?
C11 C12 H12A 120.5 . . ?
C14 C13 C18 118.4(9) . . ?
C14 C13 P2 121.6(8) . . ?
C18 C13 P2 120.0(7) . . ?
C13 C14 C15 121.4(12) . . ?
C13 C14 H14A 119.3 . . ?
C15 C14 H14A 119.3 . . ?
C16 C15 C14 118.2(12) . . ?
C16 C15 H15A 120.9 . . ?
C14 C15 H15A 120.9 . . ?
C15 C16 C17 121.8(11) . . ?
C15 C16 H16A 119.1 . . ?
C17 C16 H16A 119.1 . . ?
C18 C17 C16 117.9(12) . . ?
C18 C17 H17A 121.1 . . ?
C16 C17 H17A 121.1 . . ?
C17 C18 C13 122.2(11) . . ?
C17 C18 H18A 118.9 . . ?
C13 C18 H18A 118.9 . . ?
C24 C19 C20 117.6(10) . . ?
C24 C19 P2 124.4(9) . . ?
C20 C19 P2 117.9(7) . . ?
C21 C20 C19 120.4(12) . . ?
C21 C20 H20A 119.8 . . ?
C19 C20 H20A 119.8 . . ?
C22 C21 C20 120.6(14) . . ?
C22 C21 H21A 119.7 . . ?
C20 C21 H21A 119.7 . . ?
C21 C22 C23 119.8(11) . . ?
C21 C22 H22A 120.1 . . ?
C23 C22 H22A 120.1 . . ?
C22 C23 C24 118.2(14) . . ?
C22 C23 H23A 120.9 . . ?
C24 C23 H23A 120.9 . . ?
C19 C24 C23 123.2(15) . . ?
C19 C24 H24A 118.4 . . ?
C23 C24 H24A 118.4 . . ?
C26 C25 C30 119.4(9) . . ?
C26 C25 P3 121.3(7) . . ?
C30 C25 P3 119.4(7) . . ?
C25 C26 C27 120.2(10) . . ?
C25 C26 H26A 119.9 . . ?
C27 C26 H26A 119.9 . . ?
C28 C27 C26 120.7(10) . . ?
C28 C27 H27A 119.6 . . ?
C26 C27 H27A 119.6 . . ?
C27 C28 C29 120.5(10) . . ?
C27 C28 H28A 119.8 . . ?
C29 C28 H28A 119.8 . . ?
C30 C29 C28 117.6(11) . . ?
C30 C29 H29A 121.2 . . ?
C28 C29 H29A 121.2 . . ?
C25 C30 C29 121.5(9) . . ?
C25 C30 H30A 119.2 . . ?
C29 C30 H30A 119.2 . . ?
C36 C31 C32 116.3(10) . . ?
C36 C31 P3 121.8(8) . . ?
C32 C31 P3 121.8(9) . . ?
C33 C32 C31 119.5(15) . . ?
C33 C32 H32A 120.2 . . ?
C31 C32 H32A 120.2 . . ?
C34 C33 C32 120.8(14) . . ?
C34 C33 H33A 119.6 . . ?
C32 C33 H33A 119.6 . . ?
C35 C34 C33 121.3(13) . . ?
C35 C34 H34A 119.3 . . ?
C33 C34 H34A 119.3 . . ?
C34 C35 C36 119.1(15) . . ?
C34 C35 H35A 120.5 . . ?
C36 C35 H35A 120.5 . . ?
C31 C36 C35 122.6(12) . . ?
C31 C36 H36A 118.7 . . ?
C35 C36 H36A 118.7 . . ?
C38 C37 C42 119.8(11) . . ?
C38 C37 P4 120.6(10) . . ?
C42 C37 P4 119.5(8) . . ?
C37 C38 C39 119.7(16) . . ?
C37 C38 H38A 120.1 . . ?
C39 C38 H38A 120.1 . . ?
C40 C39 C38 118.4(15) . . ?
C40 C39 H39A 120.8 . . ?
C38 C39 H39A 120.8 . . ?
C41 C40 C39 121.6(13) . . ?
C41 C40 H40A 119.2 . . ?
C39 C40 H40A 119.2 . . ?
C40 C41 C42 121.3(15) . . ?
C40 C41 H41A 119.4 . . ?
C42 C41 H41A 119.4 . . ?
C37 C42 C41 118.6(13) . . ?
C37 C42 H42A 120.7 . . ?
C41 C42 H42A 120.7 . . ?
C44 C43 C48 119.6(10) . . ?
C44 C43 P4 118.6(8) . . ?
C48 C43 P4 121.8(8) . . ?
C43 C44 C45 120.9(11) . . ?
C43 C44 H44A 119.5 . . ?
C45 C44 H44A 119.5 . . ?
C46 C45 C44 118.2(12) . . ?
C46 C45 H45A 120.9 . . ?
C44 C45 H45A 120.9 . . ?
C47 C46 C45 121.4(11) . . ?
C47 C46 H46A 119.3 . . ?
C45 C46 H46A 119.3 . . ?
C46 C47 C48 121.3(12) . . ?
C46 C47 H47A 119.4 . . ?
C48 C47 H47A 119.4 . . ?
C47 C48 C43 118.5(11) . . ?
C47 C48 H48A 120.7 . . ?
C43 C48 H48A 120.7 . . ?
P1 C49 P2 97.1(4) . . ?
P1 C49 H49A 112.3 . . ?
P2 C49 H49A 112.3 . . ?
P1 C49 H49B 112.3 . . ?
P2 C49 H49B 112.3 . . ?
H49A C49 H49B 109.9 . . ?
P4 C50 P3 97.3(4) . . ?
P4 C50 H50A 112.3 . . ?
P3 C50 H50A 112.3 . . ?
P4 C50 H50B 112.3 . . ?
P3 C50 H50B 112.3 . . ?
H50A C50 H50B 109.9 . . ?
N1 C51 Os1 175.2(8) . . ?
N2 C52 Os1 176.7(8) . . ?
C51 N1 Fe1 163.9(8) . . ?
C52 N2 Fe2 170.7(8) . . ?

_diffrn_measured_fraction_theta_max 0.950
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.950
_refine_diff_density_max         5.245
_refine_diff_density_min         -3.764
_refine_diff_density_rms         0.230
