data_02src310
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C43 H38 Cl6 Fe P2 Ru'
_chemical_formula_weight          986.29
 
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'
 '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'
 'Ru'  'Ru'  -1.2594   0.8363
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            Monoclinic
_symmetry_space_group_name_H-M    P2(1)/c
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'
 
_cell_length_a                    13.9569(2)
_cell_length_b                    14.6122(2)
_cell_length_c                    20.0025(4)
_cell_angle_alpha                 90.00
_cell_angle_beta                  98.6830(10)
_cell_angle_gamma                 90.00
_cell_volume                      4032.58(11)
_cell_formula_units_Z             4
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     20425
_cell_measurement_theta_min       2.91
_cell_measurement_theta_max       27.48
 
_exptl_crystal_description        block
_exptl_crystal_colour             orange
_exptl_crystal_size_max           0.18
_exptl_crystal_size_mid           0.14
_exptl_crystal_size_min           0.06
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.625
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1992
_exptl_absorpt_coefficient_mu     1.243
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.8072
_exptl_absorpt_correction_T_max   0.9291
_exptl_absorpt_process_details    'SORTAV Blessing (1997)'
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       120(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'Bruker-Nonius KappaCCD'
_diffrn_measurement_method        'φ & ω scans'
_diffrn_detector_area_resol_mean  9.091
_diffrn_standards_decay_%         negligible
_diffrn_reflns_number             33883
_diffrn_reflns_av_R_equivalents   0.0525
_diffrn_reflns_av_sigmaI/netI     0.0570
_diffrn_reflns_limit_h_min        -16
_diffrn_reflns_limit_h_max        18
_diffrn_reflns_limit_k_min        -17
_diffrn_reflns_limit_k_max        18
_diffrn_reflns_limit_l_min        -25
_diffrn_reflns_limit_l_max        23
_diffrn_reflns_theta_min          2.95
_diffrn_reflns_theta_max          27.49
_reflns_number_total              9187
_reflns_number_gt                 7133
_reflns_threshold_expression      >2σ(I)
 
_computing_data_collection        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)'
_computing_cell_refinement        'DENZO & COLLECT'
_computing_data_reduction         'DENZO & COLLECT'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'PLATON (Spek, 1990)'
_computing_publication_material   ?
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[σ²(Fo²)+(0.0432P)²+2.9747P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     riding
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          9187
_refine_ls_number_parameters      482
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0595
_refine_ls_R_factor_gt            0.0385
_refine_ls_wR_factor_ref          0.0947
_refine_ls_wR_factor_gt           0.0855
_refine_ls_goodness_of_fit_ref    1.016
_refine_ls_restrained_S_all       1.016
_refine_ls_shift/su_max           0.002
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
C1 C 0.9065(2) 0.47957(19) 0.09520(15) 0.0191(6) Uani 1 1 d . . .
C2 C 0.8588(2) 0.5076(2) 0.02935(15) 0.0245(7) Uani 1 1 d . . .
H2 H 0.8086 0.4753 0.0017 0.029 Uiso 1 1 calc R . .
C3 C 0.9000(2) 0.5922(2) 0.01295(17) 0.0303(8) Uani 1 1 d . . .
H3 H 0.8821 0.6260 -0.0276 0.036 Uiso 1 1 calc R . .
C4 C 0.9717(2) 0.6174(2) 0.06666(17) 0.0281(7) Uani 1 1 d . . .
H4 H 1.0104 0.6710 0.0686 0.034 Uiso 1 1 calc R . .
C5 C 0.9766(2) 0.54932(19) 0.11762(16) 0.0223(6) Uani 1 1 d . . .
H5 H 1.0191 0.5498 0.1595 0.027 Uiso 1 1 calc R . .
C6 C 0.7437(2) 0.59167(19) 0.16418(15) 0.0181(6) Uani 1 1 d . . .
C7 C 0.6983(2) 0.62990(19) 0.10110(15) 0.0206(6) Uani 1 1 d . . .
H7 H 0.6447 0.6044 0.0722 0.025 Uiso 1 1 calc R . .
C9 C 0.8205(2) 0.72760(19) 0.14484(16) 0.0230(6) Uani 1 1 d . . .
H9 H 0.8635 0.7784 0.1500 0.028 Uiso 1 1 calc R . .
C10 C 0.8194(2) 0.65465(19) 0.19158(15) 0.0190(6) Uani 1 1 d . . .
H10 H 0.8610 0.6483 0.2335 0.023 Uiso 1 1 calc R . .
C11 C 0.81525(19) 0.29917(19) 0.08412(15) 0.0186(6) Uani 1 1 d . . .
C12 C 0.7471(2) 0.24423(19) 0.10879(16) 0.0221(6) Uani 1 1 d . . .
H12 H 0.7404 0.2466 0.1553 0.027 Uiso 1 1 calc R . .
C13 C 0.6887(2) 0.1859(2) 0.06548(18) 0.0303(7) Uani 1 1 d . . .
H13 H 0.6419 0.1488 0.0825 0.036 Uiso 1 1 calc R . .
C14 C 0.6980(2) 0.1814(2) -0.00163(19) 0.0365(9) Uani 1 1 d . . .
H14 H 0.6576 0.1416 -0.0309 0.044 Uiso 1 1 calc R . .
C15 C 0.7665(2) 0.2351(2) -0.02698(17) 0.0330(8) Uani 1 1 d . . .
H15 H 0.7729 0.2318 -0.0735 0.040 Uiso 1 1 calc R . .
C16 C 0.8254(2) 0.2933(2) 0.01586(15) 0.0245(7) Uani 1 1 d . . .
H16 H 0.8729 0.3293 -0.0013 0.029 Uiso 1 1 calc R . .
C17 C 1.01241(19) 0.32499(18) 0.14843(14) 0.0171(6) Uani 1 1 d . . .
C18 C 1.0905(2) 0.36828(19) 0.18778(16) 0.0219(6) Uani 1 1 d . . .
H18 H 1.0798 0.4223 0.2121 0.026 Uiso 1 1 calc R . .
C19 C 1.1833(2) 0.3332(2) 0.19173(16) 0.0243(7) Uani 1 1 d . . .
H19 H 1.2361 0.3640 0.2178 0.029 Uiso 1 1 calc R . .
C20 C 1.1994(2) 0.2534(2) 0.15790(15) 0.0233(6) Uani 1 1 d . . .
H20 H 1.2632 0.2297 0.1603 0.028 Uiso 1 1 calc R . .
C21 C 1.1222(2) 0.2086(2) 0.12076(16) 0.0246(7) Uani 1 1 d . . .
H21 H 1.1329 0.1530 0.0983 0.030 Uiso 1 1 calc R . .
C22 C 1.0290(2) 0.24381(19) 0.11588(15) 0.0208(6) Uani 1 1 d . . .
H22 H 0.9763 0.2123 0.0902 0.025 Uiso 1 1 calc R . .
C23 C 0.6120(2) 0.43949(18) 0.14826(15) 0.0193(6) Uani 1 1 d . . .
C24 C 0.6169(2) 0.4287(2) 0.07955(15) 0.0236(6) Uani 1 1 d . . .
H24 H 0.6718 0.4510 0.0617 0.028 Uiso 1 1 calc R . .
C25 C 0.5431(3) 0.3859(2) 0.03715(18) 0.0322(8) Uani 1 1 d . . .
H25 H 0.5469 0.3799 -0.0097 0.039 Uiso 1 1 calc R . .
C26 C 0.4644(3) 0.3523(2) 0.06280(19) 0.0362(9) Uani 1 1 d . . .
H26 H 0.4137 0.3227 0.0336 0.043 Uiso 1 1 calc R . .
C27 C 0.4585(2) 0.3611(2) 0.13066(19) 0.0337(8) Uani 1 1 d . . .
H27 H 0.4038 0.3374 0.1480 0.040 Uiso 1 1 calc R . .
C28 C 0.5318(2) 0.4045(2) 0.17374(17) 0.0258(7) Uani 1 1 d . . .
H28 H 0.5274 0.4103 0.2205 0.031 Uiso 1 1 calc R . .
C29 C 0.65727(19) 0.53900(18) 0.27417(15) 0.0185(6) Uani 1 1 d . . .
C30 C 0.5758(2) 0.59432(19) 0.25800(16) 0.0216(6) Uani 1 1 d . . .
H30 H 0.5489 0.6035 0.2120 0.026 Uiso 1 1 calc R . .
C31 C 0.5336(2) 0.6364(2) 0.30889(18) 0.0266(7) Uani 1 1 d . . .
H31 H 0.4783 0.6744 0.2976 0.032 Uiso 1 1 calc R . .
C32 C 0.5725(2) 0.6225(2) 0.37618(17) 0.0257(7) Uani 1 1 d . . .
H32 H 0.5432 0.6503 0.4110 0.031 Uiso 1 1 calc R . .
C33 C 0.6539(2) 0.5682(2) 0.39264(16) 0.0238(6) Uani 1 1 d . . .
H33 H 0.6805 0.5591 0.4387 0.029 Uiso 1 1 calc R . .
C34 C 0.6971(2) 0.52700(19) 0.34205(15) 0.0189(6) Uani 1 1 d . . .
H34 H 0.7536 0.4907 0.3536 0.023 Uiso 1 1 calc R . .
C35 C 0.9161(2) 0.4625(2) 0.27355(15) 0.0171(6) Uani 1 1 d . . .
C36 C 0.97784(19) 0.45742(18) 0.33923(14) 0.0176(6) Uani 1 1 d . . .
C37 C 1.0562(2) 0.5181(2) 0.35215(16) 0.0266(7) Uani 1 1 d . . .
H37 H 1.0658 0.5629 0.3194 0.032 Uiso 1 1 calc R . .
C38 C 1.1195(3) 0.5131(3) 0.41234(18) 0.0397(9) Uani 1 1 d . . .
H38 H 1.1737 0.5531 0.4203 0.048 Uiso 1 1 calc R . .
C39 C 1.1038(3) 0.4503(3) 0.46035(18) 0.0398(9) Uani 1 1 d . . .
H39 H 1.1472 0.4476 0.5017 0.048 Uiso 1 1 calc R . .
C40 C 1.0260(3) 0.3910(2) 0.44964(17) 0.0309(8) Uani 1 1 d . . .
H40 H 1.0156 0.3482 0.4836 0.037 Uiso 1 1 calc R . .
C41 C 0.9633(2) 0.3941(2) 0.38938(15) 0.0237(7) Uani 1 1 d . . .
H41 H 0.9099 0.3531 0.3818 0.028 Uiso 1 1 calc R . .
C42 C 0.2481(3) 0.5820(2) 0.1769(2) 0.0410(9) Uani 1 1 d . . .
H42A H 0.1914 0.5456 0.1563 0.049 Uiso 1 1 calc R . .
H42B H 0.2287 0.6472 0.1748 0.049 Uiso 1 1 calc R . .
C43 C 0.5266(3) 0.9007(2) 0.14484(19) 0.0378(8) Uani 1 1 d . . .
H43A H 0.5419 0.9553 0.1738 0.045 Uiso 1 1 calc R . .
H43B H 0.4556 0.8914 0.1387 0.045 Uiso 1 1 calc R . .
C78 C 0.7469(2) 0.7119(2) 0.08941(16) 0.0232(6) Uani 1 1 d . . .
H78 H 0.7325 0.7500 0.0507 0.028 Uiso 1 1 calc R . .
P1 P 0.89095(5) 0.37536(5) 0.14212(4) 0.01511(15) Uani 1 1 d . . .
P2 P 0.71343(5) 0.48792(5) 0.20585(4) 0.01538(15) Uani 1 1 d . . .
Cl1 Cl 0.91355(5) 0.23531(5) 0.26820(4) 0.02177(15) Uani 1 1 d . . .
Cl2 Cl 0.70238(5) 0.31493(5) 0.29798(4) 0.02214(16) Uani 1 1 d . . .
Cl3 Cl 0.27960(8) 0.54947(6) 0.26285(6) 0.0511(3) Uani 1 1 d . . .
Cl4 Cl 0.34131(8) 0.56690(12) 0.12973(7) 0.0827(5) Uani 1 1 d . . .
Cl5 Cl 0.58366(7) 0.80540(6) 0.18574(5) 0.0441(2) Uani 1 1 d . . .
Cl6 Cl 0.56222(9) 0.92127(8) 0.06534(6) 0.0596(3) Uani 1 1 d . . .
Fe1 Fe 0.84199(3) 0.60399(3) 0.10055(2) 0.01781(10) Uani 1 1 d . . .
Ru1 Ru 0.825958(15) 0.374963(14) 0.239270(11) 0.01440(7) Uani 1 1 d . . .
H35 H 0.925(2) 0.513(2) 0.2522(16) 0.018(8) Uiso 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
C1 C5 1.437(4) . ?
C1 C2 1.443(4) . ?
C1 P1 1.819(3) . ?
C1 Fe1 2.038(3) . ?
C2 C3 1.422(4) . ?
C2 Fe1 2.041(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.402(5) . ?
C3 Fe1 2.046(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.418(4) . ?
C4 Fe1 2.036(3) . ?
C4 H4 0.9500 . ?
C5 Fe1 2.023(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.437(4) . ?
C6 C10 1.445(4) . ?
C6 P2 1.811(3) . ?
C6 Fe1 2.015(3) . ?
C7 C78 1.414(4) . ?
C7 Fe1 2.043(3) . ?
C7 H7 0.9500 . ?
C9 C78 1.412(4) . ?
C9 C10 1.420(4) . ?
C9 Fe1 2.054(3) . ?
C9 H9 0.9500 . ?
C10 Fe1 2.034(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(4) . ?
C11 C16 1.397(4) . ?
C11 P1 1.825(3) . ?
C12 C13 1.388(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.370(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.389(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.389(4) . ?
C17 C18 1.396(4) . ?
C17 P1 1.835(3) . ?
C18 C19 1.384(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.378(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.395(4) . ?
C23 C24 1.396(4) . ?
C23 P2 1.828(3) . ?
C24 C25 1.380(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.373(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.379(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.388(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.392(4) . ?
C29 C34 1.398(4) . ?
C29 P2 1.834(3) . ?
C30 C31 1.394(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.388(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.384(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.390(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.460(4) . ?
C35 Ru1 1.852(3) . ?
C35 H35 0.87(3) . ?
C36 C37 1.401(4) . ?
C36 C41 1.402(4) . ?
C37 C38 1.384(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.369(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.382(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.379(4) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 Cl4 1.732(4) . ?
C42 Cl3 1.775(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 Cl5 1.745(4) . ?
C43 Cl6 1.762(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C78 Fe1 2.051(3) . ?
C78 H78 0.9500 . ?
P1 Ru1 2.2652(8) . ?
P2 Ru1 2.3066(7) . ?
Cl1 Ru1 2.4042(7) . ?
Cl2 Ru1 2.3948(7) . ?
 
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
C5 C1 C2 106.4(3) . . ?
C5 C1 P1 124.1(2) . . ?
C2 C1 P1 129.4(2) . . ?
C5 C1 Fe1 68.69(15) . . ?
C2 C1 Fe1 69.39(16) . . ?
P1 C1 Fe1 129.18(15) . . ?
C3 C2 C1 108.1(3) . . ?
C3 C2 Fe1 69.81(18) . . ?
C1 C2 Fe1 69.19(16) . . ?
C3 C2 H2 125.9 . . ?
C1 C2 H2 125.9 . . ?
Fe1 C2 H2 126.6 . . ?
C4 C3 C2 108.5(3) . . ?
C4 C3 Fe1 69.53(18) . . ?
C2 C3 Fe1 69.46(17) . . ?
C4 C3 H3 125.7 . . ?
C2 C3 H3 125.7 . . ?
Fe1 C3 H3 126.9 . . ?
C3 C4 C5 108.6(3) . . ?
C3 C4 Fe1 70.30(18) . . ?
C5 C4 Fe1 69.05(17) . . ?
C3 C4 H4 125.7 . . ?
C5 C4 H4 125.7 . . ?
Fe1 C4 H4 126.5 . . ?
C4 C5 C1 108.4(3) . . ?
C4 C5 Fe1 70.04(17) . . ?
C1 C5 Fe1 69.86(16) . . ?
C4 C5 H5 125.8 . . ?
C1 C5 H5 125.8 . . ?
Fe1 C5 H5 125.9 . . ?
C7 C6 C10 106.6(2) . . ?
C7 C6 P2 128.8(2) . . ?
C10 C6 P2 124.5(2) . . ?
C7 C6 Fe1 70.31(16) . . ?
C10 C6 Fe1 69.77(16) . . ?
P2 C6 Fe1 126.43(15) . . ?
C78 C7 C6 108.4(3) . . ?
C78 C7 Fe1 70.10(16) . . ?
C6 C7 Fe1 68.24(15) . . ?
C78 C7 H7 125.8 . . ?
C6 C7 H7 125.8 . . ?
Fe1 C7 H7 127.4 . . ?
C78 C9 C10 108.4(3) . . ?
C78 C9 Fe1 69.78(17) . . ?
C10 C9 Fe1 68.93(16) . . ?
C78 C9 H9 125.8 . . ?
C10 C9 H9 125.8 . . ?
Fe1 C9 H9 127.1 . . ?
C9 C10 C6 108.0(3) . . ?
C9 C10 Fe1 70.42(17) . . ?
C6 C10 Fe1 68.41(16) . . ?
C9 C10 H10 126.0 . . ?
C6 C10 H10 126.0 . . ?
Fe1 C10 H10 126.7 . . ?
C12 C11 C16 119.2(3) . . ?
C12 C11 P1 119.2(2) . . ?
C16 C11 P1 121.6(2) . . ?
C13 C12 C11 120.1(3) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C12 120.5(3) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 120.2(3) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C16 C15 C14 119.8(3) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C11 120.2(3) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
C22 C17 C18 118.7(3) . . ?
C22 C17 P1 121.8(2) . . ?
C18 C17 P1 119.4(2) . . ?
C19 C18 C17 120.5(3) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C18 120.3(3) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C21 C20 C19 119.5(3) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C20 C21 C22 120.6(3) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C17 C22 C21 120.3(3) . . ?
C17 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C28 C23 C24 118.7(3) . . ?
C28 C23 P2 120.0(2) . . ?
C24 C23 P2 121.1(2) . . ?
C25 C24 C23 120.9(3) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C26 C25 C24 119.9(3) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C27 120.3(3) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C26 C27 C28 120.4(3) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C27 C28 C23 119.9(3) . . ?
C27 C28 H28 120.1 . . ?
C23 C28 H28 120.1 . . ?
C30 C29 C34 119.3(3) . . ?
C30 C29 P2 119.3(2) . . ?
C34 C29 P2 121.4(2) . . ?
C29 C30 C31 120.4(3) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C32 C31 C30 119.8(3) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C33 C32 C31 120.1(3) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 120.4(3) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C33 C34 C29 120.0(3) . . ?
C33 C34 H34 120.0 . . ?
C29 C34 H34 120.0 . . ?
C36 C35 Ru1 125.0(2) . . ?
C36 C35 H35 112(2) . . ?
Ru1 C35 H35 123(2) . . ?
C37 C36 C41 118.6(3) . . ?
C37 C36 C35 118.2(3) . . ?
C41 C36 C35 123.2(3) . . ?
C38 C37 C36 120.4(3) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C39 C38 C37 119.8(3) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C38 C39 C40 121.1(3) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 H39 119.4 . . ?
C41 C40 C39 119.7(3) . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C40 C41 C36 120.4(3) . . ?
C40 C41 H41 119.8 . . ?
C36 C41 H41 119.8 . . ?
Cl4 C42 Cl3 113.4(2) . . ?
Cl4 C42 H42A 108.9 . . ?
Cl3 C42 H42A 108.9 . . ?
Cl4 C42 H42B 108.9 . . ?
Cl3 C42 H42B 108.9 . . ?
H42A C42 H42B 107.7 . . ?
Cl5 C43 Cl6 112.9(2) . . ?
Cl5 C43 H43A 109.0 . . ?
Cl6 C43 H43A 109.0 . . ?
Cl5 C43 H43B 109.0 . . ?
Cl6 C43 H43B 109.0 . . ?
H43A C43 H43B 107.8 . . ?
C9 C78 C7 108.6(3) . . ?
C9 C78 Fe1 69.98(16) . . ?
C7 C78 Fe1 69.50(16) . . ?
C9 C78 H78 125.7 . . ?
C7 C78 H78 125.7 . . ?
Fe1 C78 H78 126.4 . . ?
C1 P1 C11 106.57(13) . . ?
C1 P1 C17 100.99(13) . . ?
C11 P1 C17 103.84(12) . . ?
C1 P1 Ru1 122.62(9) . . ?
C11 P1 Ru1 105.98(10) . . ?
C17 P1 Ru1 115.18(9) . . ?
C6 P2 C23 104.26(13) . . ?
C6 P2 C29 99.08(13) . . ?
C23 P2 C29 104.46(13) . . ?
C6 P2 Ru1 122.46(9) . . ?
C23 P2 Ru1 109.54(9) . . ?
C29 P2 Ru1 115.10(10) . . ?
C6 Fe1 C5 124.18(12) . . ?
C6 Fe1 C10 41.82(11) . . ?
C5 Fe1 C10 104.98(12) . . ?
C6 Fe1 C4 160.59(13) . . ?
C5 Fe1 C4 40.91(12) . . ?
C10 Fe1 C4 121.95(13) . . ?
C6 Fe1 C1 107.55(11) . . ?
C5 Fe1 C1 41.45(11) . . ?
C10 Fe1 C1 120.07(11) . . ?
C4 Fe1 C1 69.30(12) . . ?
C6 Fe1 C2 122.68(12) . . ?
C5 Fe1 C2 69.12(13) . . ?
C10 Fe1 C2 157.73(12) . . ?
C4 Fe1 C2 68.42(13) . . ?
C1 Fe1 C2 41.42(12) . . ?
C6 Fe1 C7 41.46(11) . . ?
C5 Fe1 C7 163.76(12) . . ?
C10 Fe1 C7 69.06(12) . . ?
C4 Fe1 C7 155.10(12) . . ?
C1 Fe1 C7 127.38(11) . . ?
C2 Fe1 C7 110.36(12) . . ?
C6 Fe1 C3 158.24(13) . . ?
C5 Fe1 C3 68.50(13) . . ?
C10 Fe1 C3 158.83(13) . . ?
C4 Fe1 C3 40.17(14) . . ?
C1 Fe1 C3 69.21(12) . . ?
C2 Fe1 C3 40.73(13) . . ?
C7 Fe1 C3 122.43(13) . . ?
C6 Fe1 C78 69.28(11) . . ?
C5 Fe1 C78 153.02(12) . . ?
C10 Fe1 C78 68.42(12) . . ?
C4 Fe1 C78 118.89(12) . . ?
C1 Fe1 C78 164.43(12) . . ?
C2 Fe1 C78 126.51(12) . . ?
C7 Fe1 C78 40.40(12) . . ?
C3 Fe1 C78 107.76(12) . . ?
C6 Fe1 C9 69.43(11) . . ?
C5 Fe1 C9 117.83(12) . . ?
C10 Fe1 C9 40.64(12) . . ?
C4 Fe1 C9 104.72(12) . . ?
C1 Fe1 C9 154.34(12) . . ?
C2 Fe1 C9 161.31(12) . . ?
C7 Fe1 C9 68.12(12) . . ?
C3 Fe1 C9 123.08(12) . . ?
C78 Fe1 C9 40.24(12) . . ?
C35 Ru1 P1 88.76(9) . . ?
C35 Ru1 P2 90.44(9) . . ?
P1 Ru1 P2 95.33(3) . . ?
C35 Ru1 Cl2 124.80(9) . . ?
P1 Ru1 Cl2 146.40(3) . . ?
P2 Ru1 Cl2 83.97(2) . . ?
C35 Ru1 Cl1 101.83(9) . . ?
P1 Ru1 Cl1 87.34(3) . . ?
P2 Ru1 Cl1 167.51(3) . . ?
Cl2 Ru1 Cl1 87.06(2) . . ?
 
_diffrn_measured_fraction_theta_max    0.994
_diffrn_reflns_theta_full              27.49
_diffrn_measured_fraction_theta_full   0.994
_refine_diff_density_max    1.126
_refine_diff_density_min   -1.262
_refine_diff_density_rms    0.101
