#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:20:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179242 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/62/4316222.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4316222
loop_
_publ_author_name
'Araminta E. W. Ledger'
'Aitor Moreno'
'Charles E. Ellul'
'Mary F. Mahon'
'Paul S. Pregosin'
'Michael K. Whittlesey'
'Jonathan M. J. Williams'
_publ_section_title
;
 Pincer Phosphine Complexes of Ruthenium: Formation of Ru(P-O-P)(PPh3)HCl
 (P-O-P = xantphos, DPEphos, (Ph2PCH2CH2)2O) and Ru(dppf)(PPh3)HCl and
 Characterization of Cationic Dioxygen, Dihydrogen, Dinitrogen, and Arene
 Coordinated Phosphine Products
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7244
_journal_page_last               7256
_journal_paper_doi               10.1021/ic100438d
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C64 H68 Cl Fe O3 P3 Ru'
_chemical_formula_weight         1170.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.190(1)
_cell_angle_beta                 93.125(1)
_cell_angle_gamma                97.346(1)
_cell_formula_units_Z            2
_cell_length_a                   11.4620(1)
_cell_length_b                   15.0460(2)
_cell_length_c                   16.2070(2)
_cell_measurement_reflns_used    35617
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     2719.82(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV 1997-2004)'
_computing_data_reduction        'Denzo & Scalepack (Otwinowski, Minor 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97/2 (Sheldrick 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            55440
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         3.51
_exptl_absorpt_coefficient_mu    0.729
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            burnt-orange
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.030
_refine_diff_density_min         -1.008
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     662
_refine_ls_number_reflns         12442
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0545P)²+2.8679P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1127
_reflns_number_gt                9843
_reflns_number_total             12442
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100438d_si_001_7.cif
_cod_data_source_block           k09mkw18
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2719.82(5)
_cod_database_code               4316222
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.581615(18) 0.291587(13) 0.158792(13) 0.01597(7) Uani 1 1 d D . .
Fe1 Fe 0.79077(3) 0.53272(3) 0.10374(2) 0.02076(10) Uani 1 1 d . . .
Cl1 Cl 0.64788(6) 0.14396(4) 0.15981(4) 0.02274(14) Uani 1 1 d . . .
P1 P 0.42483(6) 0.23647(5) 0.23284(4) 0.01882(15) Uani 1 1 d . . .
P2 P 0.64574(6) 0.41860(4) 0.24637(4) 0.01702(14) Uani 1 1 d . . .
P3 P 0.69289(6) 0.31200(4) 0.04736(4) 0.01683(14) Uani 1 1 d . . .
O1 O 0.9038(3) 0.8004(2) 0.4913(2) 0.0711(9) Uani 1 1 d . . .
O2 O 0.1650(5) 0.7623(3) 0.2606(3) 0.138(2) Uani 1 1 d . . .
O3 O 0.9263(4) 0.0951(3) 0.2690(3) 0.0958(12) Uani 1 1 d . . .
C1 C 0.3031(2) 0.29909(18) 0.26766(17) 0.0210(6) Uani 1 1 d . . .
C2 C 0.2693(3) 0.3621(2) 0.22128(19) 0.0253(6) Uani 1 1 d . . .
H2 H 0.3141 0.3766 0.1766 0.030 Uiso 1 1 calc R . .
C3 C 0.1702(3) 0.4041(2) 0.2399(2) 0.0299(7) Uani 1 1 d . . .
H3 H 0.1480 0.4476 0.2083 0.036 Uiso 1 1 calc R . .
C4 C 0.1033(3) 0.3827(2) 0.3047(2) 0.0314(7) Uani 1 1 d . . .
H4 H 0.0359 0.4117 0.3174 0.038 Uiso 1 1 calc R . .
C5 C 0.1352(3) 0.3193(2) 0.3502(2) 0.0320(7) Uani 1 1 d . . .
H5 H 0.0893 0.3041 0.3941 0.038 Uiso 1 1 calc R . .
C6 C 0.2344(3) 0.2776(2) 0.3321(2) 0.0289(6) Uani 1 1 d . . .
H6 H 0.2560 0.2340 0.3638 0.035 Uiso 1 1 calc R . .
C7 C 0.3380(2) 0.14059(18) 0.15998(18) 0.0211(6) Uani 1 1 d . . .
C8 C 0.2538(3) 0.0786(2) 0.1873(2) 0.0284(6) Uani 1 1 d . . .
H8 H 0.2414 0.0850 0.2454 0.034 Uiso 1 1 calc R . .
C9 C 0.1884(3) 0.0081(2) 0.1303(2) 0.0330(7) Uani 1 1 d . . .
H9 H 0.1331 -0.0345 0.1498 0.040 Uiso 1 1 calc R . .
C10 C 0.2030(3) -0.0008(2) 0.0450(2) 0.0288(7) Uani 1 1 d . . .
H10 H 0.1567 -0.0486 0.0060 0.035 Uiso 1 1 calc R . .
C11 C 0.2853(3) 0.0602(2) 0.0172(2) 0.0282(6) Uani 1 1 d . . .
H11 H 0.2962 0.0542 -0.0411 0.034 Uiso 1 1 calc R . .
C12 C 0.3523(2) 0.13054(19) 0.07431(18) 0.0231(6) Uani 1 1 d . . .
H12 H 0.4085 0.1723 0.0546 0.028 Uiso 1 1 calc R . .
C13 C 0.4660(2) 0.18686(19) 0.32383(18) 0.0237(6) Uani 1 1 d . . .
C14 C 0.4929(3) 0.2429(2) 0.40308(19) 0.0298(7) Uani 1 1 d . . .
H14 H 0.4808 0.3050 0.4106 0.036 Uiso 1 1 calc R . .
C15 C 0.5368(3) 0.2091(3) 0.4704(2) 0.0400(8) Uani 1 1 d . . .
H15 H 0.5542 0.2479 0.5238 0.048 Uiso 1 1 calc R . .
C16 C 0.5555(3) 0.1191(3) 0.4606(2) 0.0420(8) Uani 1 1 d . . .
H16 H 0.5857 0.0960 0.5071 0.050 Uiso 1 1 calc R . .
C17 C 0.5303(3) 0.0627(2) 0.3829(2) 0.0369(8) Uani 1 1 d . . .
H17 H 0.5436 0.0009 0.3759 0.044 Uiso 1 1 calc R . .
C18 C 0.4858(3) 0.0961(2) 0.3154(2) 0.0290(7) Uani 1 1 d . . .
H18 H 0.4684 0.0567 0.2623 0.035 Uiso 1 1 calc R . .
C19 C 0.7294(2) 0.40206(18) 0.34183(17) 0.0201(5) Uani 1 1 d . . .
C20 C 0.7763(3) 0.4770(2) 0.40387(18) 0.0273(6) Uani 1 1 d . . .
H20 H 0.7605 0.5363 0.3983 0.033 Uiso 1 1 calc R . .
C21 C 0.8449(3) 0.4663(2) 0.47276(19) 0.0321(7) Uani 1 1 d . . .
H21 H 0.8748 0.5176 0.5150 0.039 Uiso 1 1 calc R . .
C22 C 0.8704(3) 0.3798(2) 0.48050(19) 0.0316(7) Uani 1 1 d . . .
H22 H 0.9183 0.3722 0.5277 0.038 Uiso 1 1 calc R . .
C23 C 0.8259(3) 0.3055(2) 0.41937(19) 0.0296(7) Uani 1 1 d . . .
H23 H 0.8437 0.2466 0.4244 0.035 Uiso 1 1 calc R . .
C24 C 0.7552(2) 0.31628(19) 0.35039(18) 0.0237(6) Uani 1 1 d . . .
H24 H 0.7244 0.2646 0.3088 0.028 Uiso 1 1 calc R . .
C25 C 0.5355(2) 0.49059(18) 0.28751(17) 0.0204(5) Uani 1 1 d . . .
C26 C 0.4780(3) 0.53677(19) 0.23365(19) 0.0264(6) Uani 1 1 d . . .
H26 H 0.4988 0.5327 0.1773 0.032 Uiso 1 1 calc R . .
C27 C 0.3909(3) 0.5884(2) 0.2610(2) 0.0325(7) Uani 1 1 d . . .
H27 H 0.3543 0.6209 0.2241 0.039 Uiso 1 1 calc R . .
C28 C 0.3575(3) 0.5924(2) 0.3420(2) 0.0369(8) Uani 1 1 d . . .
H28 H 0.2972 0.6273 0.3607 0.044 Uiso 1 1 calc R . .
C29 C 0.4112(3) 0.5463(2) 0.3953(2) 0.0360(8) Uani 1 1 d . . .
H29 H 0.3870 0.5484 0.4507 0.043 Uiso 1 1 calc R . .
C30 C 0.5009(3) 0.4962(2) 0.36912(19) 0.0275(6) Uani 1 1 d . . .
H30 H 0.5388 0.4656 0.4072 0.033 Uiso 1 1 calc R . .
C31 C 0.6014(2) 0.24200(18) -0.04342(17) 0.0197(5) Uani 1 1 d . . .
C32 C 0.5926(3) 0.14686(19) -0.05316(18) 0.0247(6) Uani 1 1 d . . .
H32 H 0.6381 0.1206 -0.0156 0.030 Uiso 1 1 calc R . .
C33 C 0.5187(3) 0.0909(2) -0.11659(19) 0.0278(6) Uani 1 1 d . . .
H33 H 0.5136 0.0266 -0.1222 0.033 Uiso 1 1 calc R . .
C34 C 0.4521(3) 0.1275(2) -0.1720(2) 0.0344(7) Uani 1 1 d . . .
H34 H 0.4014 0.0888 -0.2158 0.041 Uiso 1 1 calc R . .
C35 C 0.4599(3) 0.2207(2) -0.1631(2) 0.0404(8) Uani 1 1 d . . .
H35 H 0.4143 0.2462 -0.2011 0.049 Uiso 1 1 calc R . .
C36 C 0.5338(3) 0.2781(2) -0.0992(2) 0.0305(7) Uani 1 1 d . . .
H36 H 0.5379 0.3423 -0.0938 0.037 Uiso 1 1 calc R . .
C37 C 0.8345(2) 0.26927(18) 0.03535(18) 0.0215(6) Uani 1 1 d . . .
C38 C 0.9002(2) 0.25401(19) 0.1050(2) 0.0266(6) Uani 1 1 d . . .
H38 H 0.8709 0.2656 0.1590 0.032 Uiso 1 1 calc R . .
C39 C 1.0085(3) 0.2219(2) 0.0963(3) 0.0394(8) Uani 1 1 d . . .
H39 H 1.0533 0.2123 0.1442 0.047 Uiso 1 1 calc R . .
C40 C 1.0503(3) 0.2042(2) 0.0179(3) 0.0443(10) Uani 1 1 d . . .
H40 H 1.1239 0.1821 0.0120 0.053 Uiso 1 1 calc R . .
C41 C 0.9867(3) 0.2183(2) -0.0518(2) 0.0363(8) Uani 1 1 d . . .
H41 H 1.0167 0.2058 -0.1055 0.044 Uiso 1 1 calc R . .
C42 C 0.8779(3) 0.25086(19) -0.0441(2) 0.0280(7) Uani 1 1 d . . .
H42 H 0.8340 0.2604 -0.0924 0.034 Uiso 1 1 calc R . .
C43 C 0.7222(2) 0.42202(18) 0.01705(16) 0.0189(5) Uani 1 1 d . . .
C44 C 0.8298(3) 0.46456(19) -0.01017(18) 0.0245(6) Uani 1 1 d . . .
H44 H 0.9025 0.4355 -0.0213 0.029 Uiso 1 1 calc R . .
C45 C 0.8153(3) 0.5555(2) -0.01704(18) 0.0282(6) Uani 1 1 d . . .
H45 H 0.8768 0.6016 -0.0327 0.034 Uiso 1 1 calc R . .
C46 C 0.6999(3) 0.5707(2) 0.00494(18) 0.0288(7) Uani 1 1 d . . .
H46 H 0.6659 0.6290 0.0068 0.035 Uiso 1 1 calc R . .
C47 C 0.6427(3) 0.48880(18) 0.02642(17) 0.0222(6) Uani 1 1 d . . .
H47 H 0.5606 0.4794 0.0445 0.027 Uiso 1 1 calc R . .
C48 C 0.7576(2) 0.50490(18) 0.21893(17) 0.0198(5) Uani 1 1 d . . .
C49 C 0.8742(2) 0.4883(2) 0.19921(18) 0.0237(6) Uani 1 1 d . . .
H49 H 0.9046 0.4283 0.1950 0.028 Uiso 1 1 calc R . .
C50 C 0.9394(3) 0.5710(2) 0.18624(19) 0.0306(7) Uani 1 1 d . . .
H50 H 1.0228 0.5790 0.1705 0.037 Uiso 1 1 calc R . .
C51 C 0.8640(3) 0.6400(2) 0.19757(19) 0.0313(7) Uani 1 1 d . . .
H51 H 0.8852 0.7048 0.1911 0.038 Uiso 1 1 calc R . .
C52 C 0.7523(3) 0.59972(19) 0.21872(18) 0.0260(6) Uani 1 1 d . . .
H52 H 0.6819 0.6317 0.2298 0.031 Uiso 1 1 calc R . .
C53 C 0.8116(6) 0.7405(3) 0.4399(3) 0.0848(18) Uani 1 1 d . . .
H53A H 0.7697 0.6992 0.4732 0.102 Uiso 1 1 calc R . .
H53B H 0.8447 0.7029 0.3928 0.102 Uiso 1 1 calc R . .
C54 C 0.7286(5) 0.7965(4) 0.4067(3) 0.0821(16) Uani 1 1 d . . .
H54A H 0.6463 0.7655 0.4010 0.099 Uiso 1 1 calc R . .
H54B H 0.7502 0.8108 0.3518 0.099 Uiso 1 1 calc R . .
C55 C 0.7460(4) 0.8821(3) 0.4754(3) 0.0593(11) Uani 1 1 d . . .
H55A H 0.7296 0.9364 0.4524 0.071 Uiso 1 1 calc R . .
H55B H 0.6948 0.8746 0.5216 0.071 Uiso 1 1 calc R . .
C56 C 0.8721(4) 0.8893(3) 0.5042(3) 0.0607(11) Uani 1 1 d . . .
H56A H 0.9211 0.9279 0.4720 0.073 Uiso 1 1 calc R . .
H56B H 0.8851 0.9175 0.5646 0.073 Uiso 1 1 calc R . .
C57 C 0.2595(5) 0.8299(4) 0.2713(4) 0.0877(18) Uani 1 1 d . . .
H57A H 0.2693 0.8543 0.2189 0.105 Uiso 1 1 calc R . .
H57B H 0.3328 0.8062 0.2865 0.105 Uiso 1 1 calc R . .
C58 C 0.2346(6) 0.9011(4) 0.3391(3) 0.097(2) Uani 1 1 d . . .
H58A H 0.1895 0.9451 0.3174 0.116 Uiso 1 1 calc R . .
H58B H 0.3082 0.9344 0.3709 0.116 Uiso 1 1 calc R . .
C59 C 0.1630(6) 0.8473(5) 0.3916(3) 0.098(2) Uani 1 1 d . . .
H59A H 0.2141 0.8285 0.4347 0.117 Uiso 1 1 calc R . .
H59B H 0.1052 0.8833 0.4200 0.117 Uiso 1 1 calc R . .
C60 C 0.1044(6) 0.7697(4) 0.3338(3) 0.0912(19) Uani 1 1 d . . .
H60A H 0.1051 0.7140 0.3584 0.109 Uiso 1 1 calc R . .
H60B H 0.0213 0.7775 0.3207 0.109 Uiso 1 1 calc R . .
C61 C 0.8488(4) 0.0560(3) 0.3305(3) 0.0586(11) Uani 1 1 d . . .
H61A H 0.8872 0.0736 0.3884 0.070 Uiso 1 1 calc R . .
H61B H 0.7716 0.0789 0.3296 0.070 Uiso 1 1 calc R . .
C62 C 0.8336(5) -0.0397(2) 0.3044(3) 0.0580(12) Uani 1 1 d . . .
H62A H 0.8748 -0.0674 0.3466 0.070 Uiso 1 1 calc R . .
H62B H 0.7486 -0.0639 0.3004 0.070 Uiso 1 1 calc R . .
C63 C 0.8789(4) -0.0632(3) 0.2261(3) 0.0627(12) Uani 1 1 d . . .
H63A H 0.8240 -0.1119 0.1889 0.075 Uiso 1 1 calc R . .
H63B H 0.9562 -0.0849 0.2328 0.075 Uiso 1 1 calc R . .
C64 C 0.8915(3) 0.0212(3) 0.1910(2) 0.0477(9) Uani 1 1 d . . .
H64A H 0.8162 0.0293 0.1622 0.057 Uiso 1 1 calc R . .
H64B H 0.9536 0.0211 0.1509 0.057 Uiso 1 1 calc R . .
H1 H 0.499(2) 0.3580(18) 0.126(2) 0.034(9) Uiso 1 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Ru1 P3 99.96(3) . . ?
P2 Ru1 P1 98.84(3) . . ?
P3 Ru1 P1 159.45(3) . . ?
P2 Ru1 Cl1 126.18(3) . . ?
P3 Ru1 Cl1 90.49(2) . . ?
P1 Ru1 Cl1 85.08(2) . . ?
P2 Ru1 H1 79.6(12) . . ?
P3 Ru1 H1 86.7(12) . . ?
P1 Ru1 H1 88.5(12) . . ?
Cl1 Ru1 H1 154.1(12) . . ?
C47 Fe1 C43 41.62(11) . . ?
C47 Fe1 C48 108.02(11) . . ?
C43 Fe1 C48 107.79(10) . . ?
C47 Fe1 C49 135.87(11) . . ?
C43 Fe1 C49 107.66(11) . . ?
C48 Fe1 C49 41.36(11) . . ?
C47 Fe1 C44 69.29(12) . . ?
C43 Fe1 C44 41.53(11) . . ?
C48 Fe1 C44 138.11(11) . . ?
C49 Fe1 C44 110.51(12) . . ?
C47 Fe1 C52 111.01(12) . . ?
C43 Fe1 C52 138.26(11) . . ?
C48 Fe1 C52 41.17(11) . . ?
C49 Fe1 C52 68.77(12) . . ?
C44 Fe1 C52 179.24(12) . . ?
C47 Fe1 C50 176.55(12) . . ?
C43 Fe1 C50 136.68(12) . . ?
C48 Fe1 C50 69.15(11) . . ?
C49 Fe1 C50 40.68(11) . . ?
C44 Fe1 C50 111.33(12) . . ?
C52 Fe1 C50 68.32(13) . . ?
C47 Fe1 C51 141.03(13) . . ?
C43 Fe1 C51 176.11(12) . . ?
C48 Fe1 C51 69.13(11) . . ?
C49 Fe1 C51 68.47(12) . . ?
C44 Fe1 C51 139.50(12) . . ?
C52 Fe1 C51 40.63(12) . . ?
C50 Fe1 C51 40.45(13) . . ?
C47 Fe1 C46 40.91(11) . . ?
C43 Fe1 C46 69.33(11) . . ?
C48 Fe1 C46 137.56(12) . . ?
C49 Fe1 C46 176.69(11) . . ?
C44 Fe1 C46 68.31(12) . . ?
C52 Fe1 C46 112.40(12) . . ?
C50 Fe1 C46 142.54(12) . . ?
C51 Fe1 C46 114.52(12) . . ?
C47 Fe1 C45 68.53(12) . . ?
C43 Fe1 C45 69.03(11) . . ?
C48 Fe1 C45 176.40(11) . . ?
C49 Fe1 C45 140.59(12) . . ?
C44 Fe1 C45 40.34(11) . . ?
C52 Fe1 C45 140.40(12) . . ?
C50 Fe1 C45 114.26(12) . . ?
C51 Fe1 C45 114.12(12) . . ?
C46 Fe1 C45 40.25(12) . . ?
C13 P1 C7 103.96(13) . . ?
C13 P1 C1 103.59(13) . . ?
C7 P1 C1 98.39(12) . . ?
C13 P1 Ru1 116.21(9) . . ?
C7 P1 Ru1 106.28(9) . . ?
C1 P1 Ru1 125.18(9) . . ?
C48 P2 C25 100.60(12) . . ?
C48 P2 C19 96.10(12) . . ?
C25 P2 C19 103.91(12) . . ?
C48 P2 Ru1 121.58(9) . . ?
C25 P2 Ru1 117.62(9) . . ?
C19 P2 Ru1 113.63(9) . . ?
C43 P3 C37 102.08(12) . . ?
C43 P3 C31 103.39(12) . . ?
C37 P3 C31 101.88(12) . . ?
C43 P3 Ru1 121.29(9) . . ?
C37 P3 Ru1 122.12(9) . . ?
C31 P3 Ru1 102.96(8) . . ?
C56 O1 C53 108.4(4) . . ?
C57 O2 C60 109.5(4) . . ?
C61 O3 C64 99.5(3) . . ?
C2 C1 C6 118.8(3) . . ?
C2 C1 P1 118.3(2) . . ?
C6 C1 P1 122.5(2) . . ?
C1 C2 C3 120.3(3) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C4 120.3(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 120.0(3) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 120.8(3) . . ?
C5 C6 H6 119.6 . . ?
C1 C6 H6 119.6 . . ?
C12 C7 C8 118.4(3) . . ?
C12 C7 P1 119.4(2) . . ?
C8 C7 P1 122.1(2) . . ?
C9 C8 C7 120.5(3) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 120.5(3) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C9 119.5(3) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C12 120.2(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C7 120.9(3) . . ?
C11 C12 H12 119.6 . . ?
C7 C12 H12 119.6 . . ?
C18 C13 C14 117.7(3) . . ?
C18 C13 P1 121.9(2) . . ?
C14 C13 P1 119.9(2) . . ?
C15 C14 C13 120.9(3) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 120.3(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 119.8(3) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 120.1(3) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C13 121.2(3) . . ?
C17 C18 H18 119.4 . . ?
C13 C18 H18 119.4 . . ?
C24 C19 C20 118.6(3) . . ?
C24 C19 P2 120.8(2) . . ?
C20 C19 P2 120.4(2) . . ?
C21 C20 C19 121.0(3) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 119.9(3) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C23 C22 C21 119.8(3) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 120.3(3) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C19 C24 C23 120.5(3) . . ?
C19 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C30 C25 C26 118.0(3) . . ?
C30 C25 P2 122.6(2) . . ?
C26 C25 P2 119.2(2) . . ?
C27 C26 C25 121.1(3) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C28 C27 C26 119.9(3) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C29 C28 C27 120.0(3) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 120.6(3) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C29 C30 C25 120.5(3) . . ?
C29 C30 H30 119.8 . . ?
C25 C30 H30 119.8 . . ?
C36 C31 C32 118.2(3) . . ?
C36 C31 P3 123.3(2) . . ?
C32 C31 P3 118.3(2) . . ?
C33 C32 C31 120.8(3) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 C34 120.6(3) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C35 C34 C33 119.2(3) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C34 C35 C36 121.0(3) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C31 C36 C35 120.3(3) . . ?
C31 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C38 C37 C42 119.1(3) . . ?
C38 C37 P3 120.4(2) . . ?
C42 C37 P3 120.5(2) . . ?
C37 C38 C39 120.7(3) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C40 C39 C38 119.6(3) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C41 C40 C39 120.7(3) . . ?
C41 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
C40 C41 C42 120.3(3) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C37 C42 C41 119.5(3) . . ?
C37 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
C47 C43 C44 106.9(2) . . ?
C47 C43 P3 124.0(2) . . ?
C44 C43 P3 128.7(2) . . ?
C47 C43 Fe1 69.14(15) . . ?
C44 C43 Fe1 70.29(15) . . ?
P3 C43 Fe1 119.97(14) . . ?
C45 C44 C43 108.2(3) . . ?
C45 C44 Fe1 70.77(16) . . ?
C43 C44 Fe1 68.18(15) . . ?
C45 C44 H44 125.9 . . ?
C43 C44 H44 125.9 . . ?
Fe1 C44 H44 125.9 . . ?
C44 C45 C46 108.5(2) . . ?
C44 C45 Fe1 68.89(16) . . ?
C46 C45 Fe1 69.60(16) . . ?
C44 C45 H45 125.7 . . ?
C46 C45 H45 125.7 . . ?
Fe1 C45 H45 125.7 . . ?
C45 C46 C47 107.8(3) . . ?
C45 C46 Fe1 70.15(17) . . ?
C47 C46 Fe1 67.77(16) . . ?
C45 C46 H46 126.1 . . ?
C47 C46 H46 126.1 . . ?
Fe1 C46 H46 126.1 . . ?
C46 C47 C43 108.6(3) . . ?
C46 C47 Fe1 71.32(17) . . ?
C43 C47 Fe1 69.23(15) . . ?
C46 C47 H47 125.7 . . ?
C43 C47 H47 125.7 . . ?
Fe1 C47 H47 125.7 . . ?
C49 C48 C52 107.0(2) . . ?
C49 C48 P2 123.6(2) . . ?
C52 C48 P2 129.2(2) . . ?
C49 C48 Fe1 69.37(15) . . ?
C52 C48 Fe1 70.35(16) . . ?
P2 C48 Fe1 128.75(15) . . ?
C50 C49 C48 108.7(3) . . ?
C50 C49 Fe1 70.82(17) . . ?
C48 C49 Fe1 69.27(16) . . ?
C50 C49 H49 125.6 . . ?
C48 C49 H49 125.6 . . ?
Fe1 C49 H49 125.6 . . ?
C49 C50 C51 108.0(3) . . ?
C49 C50 Fe1 68.50(16) . . ?
C51 C50 Fe1 69.93(18) . . ?
C49 C50 H50 126.0 . . ?
C51 C50 H50 126.0 . . ?
Fe1 C50 H50 126.0 . . ?
C50 C51 C52 108.0(3) . . ?
C50 C51 Fe1 69.63(17) . . ?
C52 C51 Fe1 69.27(16) . . ?
C50 C51 H51 126.0 . . ?
C52 C51 H51 126.0 . . ?
Fe1 C51 H51 126.0 . . ?
C51 C52 C48 108.3(3) . . ?
C51 C52 Fe1 70.10(17) . . ?
C48 C52 Fe1 68.48(15) . . ?
C51 C52 H52 125.8 . . ?
C48 C52 H52 125.8 . . ?
Fe1 C52 H52 125.8 . . ?
O1 C53 C54 108.3(4) . . ?
O1 C53 H53A 110.0 . . ?
C54 C53 H53A 110.0 . . ?
O1 C53 H53B 110.0 . . ?
C54 C53 H53B 110.0 . . ?
H53A C53 H53B 108.4 . . ?
C53 C54 C55 101.5(4) . . ?
C53 C54 H54A 111.5 . . ?
C55 C54 H54A 111.5 . . ?
C53 C54 H54B 111.5 . . ?
C55 C54 H54B 111.5 . . ?
H54A C54 H54B 109.3 . . ?
C56 C55 C54 102.4(4) . . ?
C56 C55 H55A 111.3 . . ?
C54 C55 H55A 111.3 . . ?
C56 C55 H55B 111.3 . . ?
C54 C55 H55B 111.3 . . ?
H55A C55 H55B 109.2 . . ?
O1 C56 C55 108.0(4) . . ?
O1 C56 H56A 110.1 . . ?
C55 C56 H56A 110.1 . . ?
O1 C56 H56B 110.1 . . ?
C55 C56 H56B 110.1 . . ?
H56A C56 H56B 108.4 . . ?
O2 C57 C58 106.5(4) . . ?
O2 C57 H57A 110.4 . . ?
C58 C57 H57A 110.4 . . ?
O2 C57 H57B 110.4 . . ?
C58 C57 H57B 110.4 . . ?
H57A C57 H57B 108.6 . . ?
C57 C58 C59 101.8(5) . . ?
C57 C58 H58A 111.4 . . ?
C59 C58 H58A 111.4 . . ?
C57 C58 H58B 111.4 . . ?
C59 C58 H58B 111.4 . . ?
H58A C58 H58B 109.3 . . ?
C60 C59 C58 104.8(4) . . ?
C60 C59 H59A 110.8 . . ?
C58 C59 H59A 110.8 . . ?
C60 C59 H59B 110.8 . . ?
C58 C59 H59B 110.8 . . ?
H59A C59 H59B 108.9 . . ?
O2 C60 C59 107.3(4) . . ?
O2 C60 H60A 110.3 . . ?
C59 C60 H60A 110.3 . . ?
O2 C60 H60B 110.3 . . ?
C59 C60 H60B 110.3 . . ?
H60A C60 H60B 108.5 . . ?
C62 C61 O3 106.3(3) . . ?
C62 C61 H61A 110.5 . . ?
O3 C61 H61A 110.5 . . ?
C62 C61 H61B 110.5 . . ?
O3 C61 H61B 110.5 . . ?
H61A C61 H61B 108.7 . . ?
C63 C62 C61 110.5(3) . . ?
C63 C62 H62A 109.5 . . ?
C61 C62 H62A 109.5 . . ?
C63 C62 H62B 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 108.1 . . ?
C62 C63 C64 105.3(3) . . ?
C62 C63 H63A 110.7 . . ?
C64 C63 H63A 110.7 . . ?
C62 C63 H63B 110.7 . . ?
C64 C63 H63B 110.7 . . ?
H63A C63 H63B 108.8 . . ?
C63 C64 O3 102.7(3) . . ?
C63 C64 H64A 111.2 . . ?
O3 C64 H64A 111.2 . . ?
C63 C64 H64B 111.2 . . ?
O3 C64 H64B 111.2 . . ?
H64A C64 H64B 109.1 . . ?
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 P2 2.1850(7) . ?
Ru1 P3 2.3086(7) . ?
Ru1 P1 2.3587(7) . ?
Ru1 Cl1 2.4400(7) . ?
Ru1 H1 1.596(10) . ?
Fe1 C47 2.019(3) . ?
Fe1 C43 2.020(3) . ?
Fe1 C48 2.030(3) . ?
Fe1 C49 2.031(3) . ?
Fe1 C44 2.049(3) . ?
Fe1 C52 2.055(3) . ?
Fe1 C50 2.062(3) . ?
Fe1 C51 2.066(3) . ?
Fe1 C46 2.066(3) . ?
Fe1 C45 2.074(3) . ?
P1 C13 1.832(3) . ?
P1 C7 1.835(3) . ?
P1 C1 1.840(3) . ?
P2 C48 1.835(3) . ?
P2 C25 1.844(3) . ?
P2 C19 1.847(3) . ?
P3 C43 1.805(3) . ?
P3 C37 1.828(3) . ?
P3 C31 1.837(3) . ?
O1 C56 1.413(5) . ?
O1 C53 1.420(6) . ?
O2 C57 1.370(7) . ?
O2 C60 1.402(6) . ?
O3 C61 1.517(6) . ?
O3 C64 1.526(5) . ?
C1 C2 1.389(4) . ?
C1 C6 1.399(4) . ?
C2 C3 1.391(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.392(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.391(4) . ?
C7 C8 1.400(4) . ?
C8 C9 1.384(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.387(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.382(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.397(4) . ?
C13 C14 1.401(4) . ?
C14 C15 1.380(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.381(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.389(4) . ?
C19 C20 1.399(4) . ?
C20 C21 1.376(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.394(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.378(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.390(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.393(4) . ?
C25 C26 1.396(4) . ?
C26 C27 1.385(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.381(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.368(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.392(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.384(4) . ?
C31 C32 1.402(4) . ?
C32 C33 1.378(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.378(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.374(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.392(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.392(4) . ?
C37 C42 1.400(4) . ?
C38 C39 1.394(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.375(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.373(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.401(4) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C47 1.435(4) . ?
C43 C44 1.443(4) . ?
C44 C45 1.421(4) . ?
C44 H44 1.0000 . ?
C45 C46 1.424(4) . ?
C45 H45 1.0000 . ?
C46 C47 1.428(4) . ?
C46 H46 1.0000 . ?
C47 H47 1.0000 . ?
C48 C49 1.434(4) . ?
C48 C52 1.436(4) . ?
C49 C50 1.423(4) . ?
C49 H49 1.0000 . ?
C50 C51 1.427(5) . ?
C50 H50 1.0000 . ?
C51 C52 1.431(4) . ?
C51 H51 1.0000 . ?
C52 H52 1.0000 . ?
C53 C54 1.487(8) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.530(7) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.479(6) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.460(8) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.484(7) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.427(7) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.413(5) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.402(6) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.475(6) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P2 Ru1 P1 C13 -76.42(11) . . . . ?
P3 Ru1 P1 C13 127.63(12) . . . . ?
Cl1 Ru1 P1 C13 49.47(11) . . . . ?
P2 Ru1 P1 C7 168.50(9) . . . . ?
P3 Ru1 P1 C7 12.55(13) . . . . ?
Cl1 Ru1 P1 C7 -65.61(9) . . . . ?
P2 Ru1 P1 C1 55.43(11) . . . . ?
P3 Ru1 P1 C1 -100.51(13) . . . . ?
Cl1 Ru1 P1 C1 -178.68(11) . . . . ?
P3 Ru1 P2 C48 0.55(11) . . . . ?
P1 Ru1 P2 C48 -171.10(11) . . . . ?
Cl1 Ru1 P2 C48 98.54(11) . . . . ?
P3 Ru1 P2 C25 124.97(10) . . . . ?
P1 Ru1 P2 C25 -46.67(10) . . . . ?
Cl1 Ru1 P2 C25 -137.03(10) . . . . ?
P3 Ru1 P2 C19 -113.36(9) . . . . ?
P1 Ru1 P2 C19 75.00(9) . . . . ?
Cl1 Ru1 P2 C19 -15.36(10) . . . . ?
P2 Ru1 P3 C43 -39.16(11) . . . . ?
P1 Ru1 P3 C43 116.70(12) . . . . ?
Cl1 Ru1 P3 C43 -166.09(11) . . . . ?
P2 Ru1 P3 C37 92.95(11) . . . . ?
P1 Ru1 P3 C37 -111.19(12) . . . . ?
Cl1 Ru1 P3 C37 -33.98(11) . . . . ?
P2 Ru1 P3 C31 -153.86(9) . . . . ?
P1 Ru1 P3 C31 2.00(12) . . . . ?
Cl1 Ru1 P3 C31 79.21(9) . . . . ?
C13 P1 C1 C2 165.2(2) . . . . ?
C7 P1 C1 C2 -88.2(2) . . . . ?
Ru1 P1 C1 C2 28.6(3) . . . . ?
C13 P1 C1 C6 -23.0(3) . . . . ?
C7 P1 C1 C6 83.7(3) . . . . ?
Ru1 P1 C1 C6 -159.5(2) . . . . ?
C6 C1 C2 C3 1.2(4) . . . . ?
P1 C1 C2 C3 173.3(2) . . . . ?
C1 C2 C3 C4 -0.6(5) . . . . ?
C2 C3 C4 C5 -0.3(5) . . . . ?
C3 C4 C5 C6 0.6(5) . . . . ?
C4 C5 C6 C1 -0.1(5) . . . . ?
C2 C1 C6 C5 -0.8(4) . . . . ?
P1 C1 C6 C5 -172.6(2) . . . . ?
C13 P1 C7 C12 -140.1(2) . . . . ?
C1 P1 C7 C12 113.6(2) . . . . ?
Ru1 P1 C7 C12 -16.9(2) . . . . ?
C13 P1 C7 C8 42.5(3) . . . . ?
C1 P1 C7 C8 -63.9(3) . . . . ?
Ru1 P1 C7 C8 165.6(2) . . . . ?
C12 C7 C8 C9 1.3(4) . . . . ?
P1 C7 C8 C9 178.8(2) . . . . ?
C7 C8 C9 C10 -1.8(5) . . . . ?
C8 C9 C10 C11 1.3(5) . . . . ?
C9 C10 C11 C12 -0.5(4) . . . . ?
C10 C11 C12 C7 0.1(4) . . . . ?
C8 C7 C12 C11 -0.5(4) . . . . ?
P1 C7 C12 C11 -178.1(2) . . . . ?
C7 P1 C13 C18 32.3(3) . . . . ?
C1 P1 C13 C18 134.7(2) . . . . ?
Ru1 P1 C13 C18 -84.1(2) . . . . ?
C7 P1 C13 C14 -155.8(2) . . . . ?
C1 P1 C13 C14 -53.4(3) . . . . ?
Ru1 P1 C13 C14 87.8(2) . . . . ?
C18 C13 C14 C15 -0.4(4) . . . . ?
P1 C13 C14 C15 -172.7(2) . . . . ?
C13 C14 C15 C16 0.4(5) . . . . ?
C14 C15 C16 C17 0.1(5) . . . . ?
C15 C16 C17 C18 -0.4(5) . . . . ?
C16 C17 C18 C13 0.3(5) . . . . ?
C14 C13 C18 C17 0.1(4) . . . . ?
P1 C13 C18 C17 172.2(2) . . . . ?
C48 P2 C19 C24 -123.2(2) . . . . ?
C25 P2 C19 C24 134.2(2) . . . . ?
Ru1 P2 C19 C24 5.2(2) . . . . ?
C48 P2 C19 C20 51.5(2) . . . . ?
C25 P2 C19 C20 -51.0(2) . . . . ?
Ru1 P2 C19 C20 179.95(19) . . . . ?
C24 C19 C20 C21 -1.1(4) . . . . ?
P2 C19 C20 C21 -176.0(2) . . . . ?
C19 C20 C21 C22 1.3(5) . . . . ?
C20 C21 C22 C23 -0.5(5) . . . . ?
C21 C22 C23 C24 -0.4(4) . . . . ?
C20 C19 C24 C23 0.2(4) . . . . ?
P2 C19 C24 C23 175.0(2) . . . . ?
C22 C23 C24 C19 0.6(4) . . . . ?
C48 P2 C25 C30 -120.7(2) . . . . ?
C19 P2 C25 C30 -21.7(3) . . . . ?
Ru1 P2 C25 C30 104.9(2) . . . . ?
C48 P2 C25 C26 63.8(2) . . . . ?
C19 P2 C25 C26 162.9(2) . . . . ?
Ru1 P2 C25 C26 -70.6(2) . . . . ?
C30 C25 C26 C27 1.5(4) . . . . ?
P2 C25 C26 C27 177.2(2) . . . . ?
C25 C26 C27 C28 -1.9(5) . . . . ?
C26 C27 C28 C29 0.7(5) . . . . ?
C27 C28 C29 C30 1.0(5) . . . . ?
C28 C29 C30 C25 -1.5(5) . . . . ?
C26 C25 C30 C29 0.2(4) . . . . ?
P2 C25 C30 C29 -175.3(2) . . . . ?
C43 P3 C31 C36 -24.4(3) . . . . ?
C37 P3 C31 C36 -130.1(2) . . . . ?
Ru1 P3 C31 C36 102.6(2) . . . . ?
C43 P3 C31 C32 160.5(2) . . . . ?
C37 P3 C31 C32 54.8(2) . . . . ?
Ru1 P3 C31 C32 -72.5(2) . . . . ?
C36 C31 C32 C33 0.0(4) . . . . ?
P3 C31 C32 C33 175.4(2) . . . . ?
C31 C32 C33 C34 0.2(4) . . . . ?
C32 C33 C34 C35 -0.2(5) . . . . ?
C33 C34 C35 C36 0.0(5) . . . . ?
C32 C31 C36 C35 -0.3(4) . . . . ?
P3 C31 C36 C35 -175.3(3) . . . . ?
C34 C35 C36 C31 0.3(5) . . . . ?
C43 P3 C37 C38 115.6(2) . . . . ?
C31 P3 C37 C38 -137.7(2) . . . . ?
Ru1 P3 C37 C38 -24.0(3) . . . . ?
C43 P3 C37 C42 -64.8(2) . . . . ?
C31 P3 C37 C42 41.8(2) . . . . ?
Ru1 P3 C37 C42 155.58(18) . . . . ?
C42 C37 C38 C39 0.8(4) . . . . ?
P3 C37 C38 C39 -179.6(2) . . . . ?
C37 C38 C39 C40 -0.7(4) . . . . ?
C38 C39 C40 C41 0.3(5) . . . . ?
C39 C40 C41 C42 0.0(5) . . . . ?
C38 C37 C42 C41 -0.5(4) . . . . ?
P3 C37 C42 C41 179.9(2) . . . . ?
C40 C41 C42 C37 0.1(4) . . . . ?
C37 P3 C43 C47 -171.3(2) . . . . ?
C31 P3 C43 C47 83.1(2) . . . . ?
Ru1 P3 C43 C47 -31.3(3) . . . . ?
C37 P3 C43 C44 0.4(3) . . . . ?
C31 P3 C43 C44 -105.1(3) . . . . ?
Ru1 P3 C43 C44 140.4(2) . . . . ?
C37 P3 C43 Fe1 -87.49(17) . . . . ?
C31 P3 C43 Fe1 167.00(14) . . . . ?
Ru1 P3 C43 Fe1 52.53(18) . . . . ?
C48 Fe1 C43 C47 97.35(17) . . . . ?
C49 Fe1 C43 C47 140.87(16) . . . . ?
C44 Fe1 C43 C47 -117.9(2) . . . . ?
C52 Fe1 C43 C47 63.2(2) . . . . ?
C50 Fe1 C43 C47 175.54(17) . . . . ?
C51 Fe1 C43 C47 134.6(17) . . . . ?
C46 Fe1 C43 C47 -37.67(17) . . . . ?
C45 Fe1 C43 C47 -80.86(18) . . . . ?
C47 Fe1 C43 C44 117.9(2) . . . . ?
C48 Fe1 C43 C44 -144.77(17) . . . . ?
C49 Fe1 C43 C44 -101.25(18) . . . . ?
C52 Fe1 C43 C44 -178.90(18) . . . . ?
C50 Fe1 C43 C44 -66.6(2) . . . . ?
C51 Fe1 C43 C44 -107.5(17) . . . . ?
C46 Fe1 C43 C44 80.21(18) . . . . ?
C45 Fe1 C43 C44 37.02(17) . . . . ?
C47 Fe1 C43 P3 -118.1(2) . . . . ?
C48 Fe1 C43 P3 -20.72(18) . . . . ?
C49 Fe1 C43 P3 22.80(18) . . . . ?
C44 Fe1 C43 P3 124.1(2) . . . . ?
C52 Fe1 C43 P3 -54.8(2) . . . . ?
C50 Fe1 C43 P3 57.5(2) . . . . ?
C51 Fe1 C43 P3 16.5(18) . . . . ?
C46 Fe1 C43 P3 -155.73(19) . . . . ?
C45 Fe1 C43 P3 161.1(2) . . . . ?
C47 C43 C44 C45 0.0(3) . . . . ?
P3 C43 C44 C45 -172.8(2) . . . . ?
Fe1 C43 C44 C45 -59.7(2) . . . . ?
C47 C43 C44 Fe1 59.70(18) . . . . ?
P3 C43 C44 Fe1 -113.1(2) . . . . ?
C47 Fe1 C44 C45 80.83(19) . . . . ?
C43 Fe1 C44 C45 119.7(2) . . . . ?
C48 Fe1 C44 C45 175.06(18) . . . . ?
C49 Fe1 C44 C45 -146.49(18) . . . . ?
C52 Fe1 C44 C45 -166(9) . . . . ?
C50 Fe1 C44 C45 -102.81(19) . . . . ?
C51 Fe1 C44 C45 -66.0(3) . . . . ?
C46 Fe1 C44 C45 36.82(18) . . . . ?
C47 Fe1 C44 C43 -38.88(16) . . . . ?
C48 Fe1 C44 C43 55.3(2) . . . . ?
C49 Fe1 C44 C43 93.79(17) . . . . ?
C52 Fe1 C44 C43 74(9) . . . . ?
C50 Fe1 C44 C43 137.48(17) . . . . ?
C51 Fe1 C44 C43 174.28(19) . . . . ?
C46 Fe1 C44 C43 -82.90(18) . . . . ?
C45 Fe1 C44 C43 -119.7(2) . . . . ?
C43 C44 C45 C46 -0.4(3) . . . . ?
Fe1 C44 C45 C46 -58.4(2) . . . . ?
C43 C44 C45 Fe1 58.07(19) . . . . ?
C47 Fe1 C45 C44 -82.88(18) . . . . ?
C43 Fe1 C45 C44 -38.07(17) . . . . ?
C48 Fe1 C45 C44 -66.3(19) . . . . ?
C49 Fe1 C45 C44 54.5(3) . . . . ?
C52 Fe1 C45 C44 179.71(19) . . . . ?
C50 Fe1 C45 C44 94.91(19) . . . . ?
C51 Fe1 C45 C44 139.45(18) . . . . ?
C46 Fe1 C45 C44 -120.5(2) . . . . ?
C47 Fe1 C45 C46 37.60(17) . . . . ?
C43 Fe1 C45 C46 82.41(18) . . . . ?
C48 Fe1 C45 C46 54.2(19) . . . . ?
C49 Fe1 C45 C46 175.01(18) . . . . ?
C44 Fe1 C45 C46 120.5(2) . . . . ?
C52 Fe1 C45 C46 -59.8(3) . . . . ?
C50 Fe1 C45 C46 -144.60(18) . . . . ?
C51 Fe1 C45 C46 -100.06(19) . . . . ?
C44 C45 C46 C47 0.5(3) . . . . ?
Fe1 C45 C46 C47 -57.4(2) . . . . ?
C44 C45 C46 Fe1 58.0(2) . . . . ?
C47 Fe1 C46 C45 -119.9(2) . . . . ?
C43 Fe1 C46 C45 -81.57(18) . . . . ?
C48 Fe1 C46 C45 -175.67(17) . . . . ?
C49 Fe1 C46 C45 -107(2) . . . . ?
C44 Fe1 C46 C45 -36.89(17) . . . . ?
C52 Fe1 C46 C45 143.42(17) . . . . ?
C50 Fe1 C46 C45 60.3(3) . . . . ?
C51 Fe1 C46 C45 99.00(19) . . . . ?
C43 Fe1 C46 C47 38.30(16) . . . . ?
C48 Fe1 C46 C47 -55.8(2) . . . . ?
C49 Fe1 C46 C47 13(2) . . . . ?
C44 Fe1 C46 C47 82.98(18) . . . . ?
C52 Fe1 C46 C47 -96.70(18) . . . . ?
C50 Fe1 C46 C47 -179.86(19) . . . . ?
C51 Fe1 C46 C47 -141.12(17) . . . . ?
C45 Fe1 C46 C47 119.9(2) . . . . ?
C45 C46 C47 C43 -0.5(3) . . . . ?
Fe1 C46 C47 C43 -59.45(19) . . . . ?
C45 C46 C47 Fe1 58.9(2) . . . . ?
C44 C43 C47 C46 0.3(3) . . . . ?
P3 C43 C47 C46 173.6(2) . . . . ?
Fe1 C43 C47 C46 60.7(2) . . . . ?
C44 C43 C47 Fe1 -60.44(19) . . . . ?
P3 C43 C47 Fe1 112.8(2) . . . . ?
C43 Fe1 C47 C46 -119.2(2) . . . . ?
C48 Fe1 C47 C46 144.06(17) . . . . ?
C49 Fe1 C47 C46 -178.91(18) . . . . ?
C44 Fe1 C47 C46 -80.38(18) . . . . ?
C52 Fe1 C47 C46 100.37(18) . . . . ?
C50 Fe1 C47 C46 179(71) . . . . ?
C51 Fe1 C47 C46 65.2(2) . . . . ?
C45 Fe1 C47 C46 -37.01(17) . . . . ?
C48 Fe1 C47 C43 -96.76(16) . . . . ?
C49 Fe1 C47 C43 -59.7(2) . . . . ?
C44 Fe1 C47 C43 38.79(16) . . . . ?
C52 Fe1 C47 C43 -140.46(16) . . . . ?
C50 Fe1 C47 C43 -62(2) . . . . ?
C51 Fe1 C47 C43 -175.59(17) . . . . ?
C46 Fe1 C47 C43 119.2(2) . . . . ?
C45 Fe1 C47 C43 82.16(17) . . . . ?
C25 P2 C48 C49 167.2(2) . . . . ?
C19 P2 C48 C49 61.8(2) . . . . ?
Ru1 P2 C48 C49 -60.9(3) . . . . ?
C25 P2 C48 C52 -7.7(3) . . . . ?
C19 P2 C48 C52 -113.1(3) . . . . ?
Ru1 P2 C48 C52 124.3(2) . . . . ?
C25 P2 C48 Fe1 -103.31(19) . . . . ?
C19 P2 C48 Fe1 151.27(18) . . . . ?
Ru1 P2 C48 Fe1 28.7(2) . . . . ?
C47 Fe1 C48 C49 140.61(16) . . . . ?
C43 Fe1 C48 C49 96.76(17) . . . . ?
C44 Fe1 C48 C49 61.8(2) . . . . ?
C52 Fe1 C48 C49 -117.8(2) . . . . ?
C50 Fe1 C48 C49 -37.30(17) . . . . ?
C51 Fe1 C48 C49 -80.72(18) . . . . ?
C46 Fe1 C48 C49 175.32(17) . . . . ?
C45 Fe1 C48 C49 124.4(18) . . . . ?
C47 Fe1 C48 C52 -101.59(18) . . . . ?
C43 Fe1 C48 C52 -145.43(17) . . . . ?
C49 Fe1 C48 C52 117.8(2) . . . . ?
C44 Fe1 C48 C52 179.62(18) . . . . ?
C50 Fe1 C48 C52 80.51(19) . . . . ?
C51 Fe1 C48 C52 37.08(18) . . . . ?
C46 Fe1 C48 C52 -66.9(2) . . . . ?
C45 Fe1 C48 C52 -117.8(18) . . . . ?
C47 Fe1 C48 P2 23.4(2) . . . . ?
C43 Fe1 C48 P2 -20.4(2) . . . . ?
C49 Fe1 C48 P2 -117.2(3) . . . . ?
C44 Fe1 C48 P2 -55.4(3) . . . . ?
C52 Fe1 C48 P2 125.0(3) . . . . ?
C50 Fe1 C48 P2 -154.5(2) . . . . ?
C51 Fe1 C48 P2 162.1(2) . . . . ?
C46 Fe1 C48 P2 58.1(3) . . . . ?
C45 Fe1 C48 P2 7(2) . . . . ?
C52 C48 C49 C50 -0.6(3) . . . . ?
P2 C48 C49 C50 -176.4(2) . . . . ?
Fe1 C48 C49 C50 60.0(2) . . . . ?
C52 C48 C49 Fe1 -60.60(19) . . . . ?
P2 C48 C49 Fe1 123.6(2) . . . . ?
C47 Fe1 C49 C50 -179.77(18) . . . . ?
C43 Fe1 C49 C50 143.21(18) . . . . ?
C48 Fe1 C49 C50 -119.7(2) . . . . ?
C44 Fe1 C49 C50 99.24(19) . . . . ?
C52 Fe1 C49 C50 -81.03(19) . . . . ?
C51 Fe1 C49 C50 -37.25(18) . . . . ?
C46 Fe1 C49 C50 168(2) . . . . ?
C45 Fe1 C49 C50 65.0(3) . . . . ?
C47 Fe1 C49 C48 -60.1(2) . . . . ?
C43 Fe1 C49 C48 -97.10(16) . . . . ?
C44 Fe1 C49 C48 -141.07(16) . . . . ?
C52 Fe1 C49 C48 38.66(16) . . . . ?
C50 Fe1 C49 C48 119.7(2) . . . . ?
C51 Fe1 C49 C48 82.44(17) . . . . ?
C46 Fe1 C49 C48 -73(2) . . . . ?
C45 Fe1 C49 C48 -175.32(17) . . . . ?
C48 C49 C50 C51 -0.1(3) . . . . ?
Fe1 C49 C50 C51 59.0(2) . . . . ?
C48 C49 C50 Fe1 -59.1(2) . . . . ?
C47 Fe1 C50 C49 3(2) . . . . ?
C43 Fe1 C50 C49 -56.3(2) . . . . ?
C48 Fe1 C50 C49 37.90(17) . . . . ?
C44 Fe1 C50 C49 -97.05(18) . . . . ?
C52 Fe1 C50 C49 82.22(18) . . . . ?
C51 Fe1 C50 C49 119.8(3) . . . . ?
C46 Fe1 C50 C49 -178.84(19) . . . . ?
C45 Fe1 C50 C49 -140.87(17) . . . . ?
C47 Fe1 C50 C51 -117(2) . . . . ?
C43 Fe1 C50 C51 -176.07(17) . . . . ?
C48 Fe1 C50 C51 -81.90(18) . . . . ?
C49 Fe1 C50 C51 -119.8(3) . . . . ?
C44 Fe1 C50 C51 143.16(17) . . . . ?
C52 Fe1 C50 C51 -37.58(17) . . . . ?
C46 Fe1 C50 C51 61.4(3) . . . . ?
C45 Fe1 C50 C51 99.34(19) . . . . ?
C49 C50 C51 C52 0.8(3) . . . . ?
Fe1 C50 C51 C52 58.8(2) . . . . ?
C49 C50 C51 Fe1 -58.1(2) . . . . ?
C47 Fe1 C51 C50 175.11(18) . . . . ?
C43 Fe1 C51 C50 43.9(18) . . . . ?
C48 Fe1 C51 C50 81.96(19) . . . . ?
C49 Fe1 C51 C50 37.45(17) . . . . ?
C44 Fe1 C51 C50 -59.3(3) . . . . ?
C52 Fe1 C51 C50 119.5(3) . . . . ?
C46 Fe1 C51 C50 -144.08(18) . . . . ?
C45 Fe1 C51 C50 -99.71(19) . . . . ?
C47 Fe1 C51 C52 55.6(3) . . . . ?
C43 Fe1 C51 C52 -75.6(17) . . . . ?
C48 Fe1 C51 C52 -37.56(17) . . . . ?
C49 Fe1 C51 C52 -82.06(19) . . . . ?
C44 Fe1 C51 C52 -178.85(18) . . . . ?
C50 Fe1 C51 C52 -119.5(3) . . . . ?
C46 Fe1 C51 C52 96.4(2) . . . . ?
C45 Fe1 C51 C52 140.77(18) . . . . ?
C50 C51 C52 C48 -1.1(3) . . . . ?
Fe1 C51 C52 C48 58.0(2) . . . . ?
C50 C51 C52 Fe1 -59.1(2) . . . . ?
C49 C48 C52 C51 1.0(3) . . . . ?
P2 C48 C52 C51 176.5(2) . . . . ?
Fe1 C48 C52 C51 -59.0(2) . . . . ?
C49 C48 C52 Fe1 59.97(19) . . . . ?
P2 C48 C52 Fe1 -124.5(2) . . . . ?
C47 Fe1 C52 C51 -146.23(18) . . . . ?
C43 Fe1 C52 C51 174.33(19) . . . . ?
C48 Fe1 C52 C51 120.1(3) . . . . ?
C49 Fe1 C52 C51 81.27(19) . . . . ?
C44 Fe1 C52 C51 101(9) . . . . ?
C50 Fe1 C52 C51 37.41(19) . . . . ?
C46 Fe1 C52 C51 -102.1(2) . . . . ?
C45 Fe1 C52 C51 -64.9(3) . . . . ?
C47 Fe1 C52 C48 93.67(18) . . . . ?
C43 Fe1 C52 C48 54.2(2) . . . . ?
C49 Fe1 C52 C48 -38.83(16) . . . . ?
C44 Fe1 C52 C48 -19(9) . . . . ?
C50 Fe1 C52 C48 -82.69(18) . . . . ?
C51 Fe1 C52 C48 -120.1(3) . . . . ?
C46 Fe1 C52 C48 137.84(17) . . . . ?
C45 Fe1 C52 C48 175.00(18) . . . . ?
C56 O1 C53 C54 10.2(6) . . . . ?
O1 C53 C54 C55 -27.2(5) . . . . ?
C53 C54 C55 C56 33.1(5) . . . . ?
C53 O1 C56 C55 12.3(5) . . . . ?
C54 C55 C56 O1 -28.7(5) . . . . ?
C60 O2 C57 C58 -21.0(8) . . . . ?
O2 C57 C58 C59 30.9(7) . . . . ?
C57 C58 C59 C60 -29.5(8) . . . . ?
C57 O2 C60 C59 1.5(9) . . . . ?
C58 C59 C60 O2 18.1(8) . . . . ?
C64 O3 C61 C62 29.1(5) . . . . ?
O3 C61 C62 C63 -8.8(6) . . . . ?
C61 C62 C63 C64 -16.6(6) . . . . ?
C62 C63 C64 O3 34.9(5) . . . . ?
C61 O3 C64 C63 -38.3(4) . . . . ?
