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

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

data_3c_IndP2RuNNFluo
_database_code_depnum_ccdc_archive 'CCDC 1050294'
_audit_update_record             
;
2015-02-18 deposited with the CCDC.
2015-04-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H46 N2 O3 P2 Ru, C24 H20 B'
_chemical_formula_sum            'C70 H65 B N2 O3 P2 Ru'
_chemical_formula_weight         1156.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   15.3586(5)
_cell_length_b                   17.5065(5)
_cell_length_c                   22.5506(7)
_cell_angle_alpha                90
_cell_angle_beta                 104.0830(9)
_cell_angle_gamma                90
_cell_volume                     5881.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9945
_cell_measurement_theta_min      2.97
_cell_measurement_theta_max      68.31

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_F_000             2408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.217
_exptl_crystal_size_mid          0.208
_exptl_crystal_size_min          0.089
_exptl_absorpt_coefficient_mu    3.054
_shelx_estimated_absorpt_T_min   0.557
_shelx_estimated_absorpt_T_max   0.773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2938
_exptl_absorpt_correction_T_max  0.4672
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\muS microsource'
_diffrn_radiation_monochromator  'Incoatec Quazar MX multilayer optics'
_diffrn_measurement_device_type  'Bruker CCD Smart 6000'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            88517
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.966
_diffrn_reflns_theta_max         68.371
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10708
_reflns_number_gt                9656
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0978P)²+0.4207P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10708
_refine_ls_number_parameters     715
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_ref         0.1314
_refine_ls_wR_factor_gt          0.1273
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
CT1 H 0.1152 0.5448 0.0602 0.000 Uiso 0 1 d . U P . .
Ru Ru 0.18560(2) 0.60761(2) 0.12534(2) 0.03914(9) Uani 1 1 d . . . . .
C1 C 0.17813(19) 0.50028(16) 0.07228(12) 0.0556(6) Uani 1 1 d . . . . .
H1 H 0.2276 0.4680 0.0832 0.067 Uiso 1 1 calc R U . . .
C2 C 0.1681(2) 0.56309(19) 0.03172(12) 0.0632(7) Uani 1 1 d . . . . .
H2 H 0.2074 0.5755 0.0077 0.076 Uiso 1 1 calc R U . . .
C3 C 0.0901(2) 0.60375(17) 0.03305(13) 0.0629(7) Uani 1 1 d . . . . .
H3 H 0.0720 0.6499 0.0135 0.075 Uiso 1 1 calc R U . . .
C4 C -0.0398(2) 0.5728(2) 0.08436(16) 0.0700(8) Uani 1 1 d . . . . .
H4 H -0.0734 0.6166 0.0712 0.084 Uiso 1 1 calc R U . . .
C5 C -0.0698(2) 0.5194(2) 0.1173(2) 0.0852(10) Uani 1 1 d . . . . .
H5 H -0.1255 0.5261 0.1259 0.102 Uiso 1 1 calc R U . . .
C6 C -0.0199(3) 0.4541(2) 0.13903(18) 0.0829(10) Uani 1 1 d . . . . .
H6 H -0.0438 0.4181 0.1609 0.099 Uiso 1 1 calc R U . . .
C7 C 0.0639(2) 0.44164(17) 0.12893(15) 0.0698(8) Uani 1 1 d . . . . .
H7 H 0.0976 0.3990 0.1449 0.084 Uiso 1 1 calc R U . . .
C8 C 0.09664(17) 0.49584(14) 0.09357(12) 0.0512(5) Uani 1 1 d . . . . .
C9 C 0.04293(17) 0.56130(16) 0.07022(12) 0.0541(6) Uani 1 1 d . . . . .
N1 N 0.13710(15) 0.69637(12) 0.16213(10) 0.0509(5) Uani 1 1 d . . . . .
N2 N 0.14610(15) 0.75639(12) 0.18390(11) 0.0553(5) Uani 1 1 d . . . . .
C11 C 0.15320(19) 0.82783(15) 0.19985(13) 0.0552(6) Uani 1 1 d . . . . .
C12 C 0.1073(3) 0.8911(2) 0.09308(18) 0.0752(9) Uani 1 1 d . . . . .
H12 H 0.0855 0.8465 0.0722 0.090 Uiso 1 1 calc R U . . .
C13 C 0.1057(3) 0.9587(3) 0.0624(2) 0.0974(13) Uani 1 1 d . . . . .
H13 H 0.0829 0.9602 0.0202 0.117 Uiso 1 1 calc R U . . .
C14 C 0.1377(3) 1.0245(3) 0.0933(3) 0.0985(14) Uani 1 1 d . . . . .
H14 H 0.1357 1.0698 0.0714 0.118 Uiso 1 1 calc R U . . .
C15 C 0.1721(3) 1.02549(19) 0.1550(2) 0.0883(12) Uani 1 1 d . . . . .
H15 H 0.1936 1.0706 0.1751 0.106 Uiso 1 1 calc R U . . .
C16 C 0.2147(3) 0.8270(3) 0.31827(18) 0.0962(13) Uani 1 1 d . . . . .
H16 H 0.2030 0.7758 0.3242 0.115 Uiso 1 1 calc R U . . .
C17 C 0.2571(3) 0.8742(4) 0.3677(2) 0.1146(18) Uani 1 1 d . . . . .
H17 H 0.2730 0.8545 0.4071 0.138 Uiso 1 1 calc R U . . .
C18 C 0.2751(3) 0.9498(4) 0.3572(3) 0.124(2) Uani 1 1 d . . . . .
H18 H 0.3060 0.9791 0.3900 0.149 Uiso 1 1 calc R U . . .
C19 C 0.2493(3) 0.9833(3) 0.3007(2) 0.1022(15) Uani 1 1 d . . . . .
H19 H 0.2604 1.0347 0.2954 0.123 Uiso 1 1 calc R U . . .
C110 C 0.1420(2) 0.89023(14) 0.15617(16) 0.0567(7) Uani 1 1 d . . . . .
C111 C 0.1746(2) 0.95681(17) 0.18781(18) 0.0680(8) Uani 1 1 d . . . . .
C112 C 0.1911(2) 0.8599(2) 0.26043(15) 0.0682(8) Uani 1 1 d . . . . .
C113 C 0.2060(2) 0.93789(19) 0.25143(18) 0.0735(9) Uani 1 1 d . . . . .
P1 P 0.25904(4) 0.55814(3) 0.22176(2) 0.03720(13) Uani 1 1 d . . . . .
C21 C 0.18685(15) 0.55804(13) 0.27526(10) 0.0418(5) Uani 1 1 d . . . . .
C22 C 0.09452(17) 0.56655(16) 0.25462(12) 0.0527(6) Uani 1 1 d . . . . .
H22 H 0.0693 0.5762 0.2135 0.063 Uiso 1 1 calc R U . . .
C23 C 0.0398(2) 0.5608(2) 0.29504(15) 0.0718(9) Uani 1 1 d . . . . .
H23 H -0.0219 0.5672 0.2808 0.086 Uiso 1 1 calc R U . . .
C24 C 0.0757(2) 0.5457(2) 0.35592(14) 0.0697(8) Uani 1 1 d . . . . .
H24 H 0.0385 0.5408 0.3826 0.084 Uiso 1 1 calc R U . . .
C25 C 0.1673(2) 0.53784(18) 0.37710(12) 0.0606(7) Uani 1 1 d . . . . .
H25 H 0.1920 0.5280 0.4183 0.073 Uiso 1 1 calc R U . . .
C26 C 0.22227(17) 0.54444(15) 0.33745(11) 0.0507(5) Uani 1 1 d . . . . .
H26 H 0.2841 0.5398 0.3523 0.061 Uiso 1 1 calc R U . . .
C31 C 0.29535(15) 0.45873(12) 0.21957(10) 0.0404(4) Uani 1 1 d . . . . .
C32 C 0.27333(18) 0.40256(14) 0.25677(12) 0.0481(5) Uani 1 1 d . . . . .
H32 H 0.2353 0.4140 0.2820 0.058 Uiso 1 1 calc R U . . .
C33 C 0.3081(2) 0.32898(15) 0.25647(12) 0.0568(6) Uani 1 1 d . . . . .
H33 H 0.2930 0.2914 0.2814 0.068 Uiso 1 1 calc R U . . .
C34 C 0.3647(2) 0.31183(15) 0.21947(13) 0.0576(6) Uani 1 1 d . . . . .
H34 H 0.3886 0.2630 0.2200 0.069 Uiso 1 1 calc R U . . .
C35 C 0.38598(18) 0.36694(16) 0.18152(12) 0.0537(6) Uani 1 1 d . . . . .
H35 H 0.4230 0.3549 0.1558 0.064 Uiso 1 1 calc R U . . .
C36 C 0.35196(17) 0.44052(14) 0.18180(11) 0.0475(5) Uani 1 1 d . . . . .
H36 H 0.3670 0.4778 0.1566 0.057 Uiso 1 1 calc R U . . .
C41 C 0.36043(16) 0.60323(13) 0.26916(11) 0.0437(5) Uani 1 1 d . . . . .
C42 C 0.44037(19) 0.56413(17) 0.29059(13) 0.0598(6) Uani 1 1 d . . . . .
H42 H 0.4461 0.5142 0.2780 0.072 Uiso 1 1 calc R U . . .
C43 C 0.5119(2) 0.5996(2) 0.33081(17) 0.0738(9) Uani 1 1 d . . . . .
H43 H 0.5655 0.5732 0.3449 0.089 Uiso 1 1 calc R U . . .
C44 C 0.5043(2) 0.6730(2) 0.35001(14) 0.0715(8) Uani 1 1 d . . . . .
H44 H 0.5521 0.6960 0.3775 0.086 Uiso 1 1 calc R U . . .
C45 C 0.4254(2) 0.7122(2) 0.32839(16) 0.0744(9) Uani 1 1 d . . . . .
H45 H 0.4198 0.7621 0.3413 0.089 Uiso 1 1 calc R U . . .
C46 C 0.3550(2) 0.67816(17) 0.28786(14) 0.0621(7) Uani 1 1 d . . . . .
H46 H 0.3026 0.7058 0.2726 0.075 Uiso 1 1 calc R U . . .
P2 P 0.30653(4) 0.67020(4) 0.11658(3) 0.04921(16) Uani 1 1 d . . . . .
O51 O 0.32349(14) 0.74573(12) 0.15688(10) 0.0668(5) Uani 1 1 d . . . . .
O52 O 0.39561(13) 0.62170(12) 0.13227(10) 0.0617(5) Uani 1 1 d . . . . .
O53 O 0.31024(15) 0.69920(12) 0.04981(10) 0.0669(5) Uani 1 1 d . . . . .
C51 C 0.4063(3) 0.7908(2) 0.1668(2) 0.0869(11) Uani 1 1 d . . . . .
H51A H 0.4539 0.7654 0.1964 0.104 Uiso 1 1 calc R U . . .
H51B H 0.4247 0.7955 0.1288 0.104 Uiso 1 1 calc R U . . .
C52 C 0.3901(3) 0.8665(2) 0.1894(3) 0.1022(14) Uani 1 1 d . . . . .
H52A H 0.3420 0.8908 0.1603 0.153 Uiso 1 1 calc R U . . .
H52B H 0.4435 0.8968 0.1947 0.153 Uiso 1 1 calc R U . . .
H52C H 0.3743 0.8615 0.2278 0.153 Uiso 1 1 calc R U . . .
C53 C 0.4741(3) 0.6301(2) 0.1082(2) 0.0818(10) Uani 1 1 d . . . . .
H53A H 0.4788 0.6826 0.0955 0.098 Uiso 1 1 calc R U . . .
H53B H 0.4686 0.5975 0.0727 0.098 Uiso 1 1 calc R U . . .
C54 C 0.5536(3) 0.6097(4) 0.1544(3) 0.135(2) Uani 1 1 d . . . . .
H54A H 0.5627 0.6457 0.1874 0.202 Uiso 1 1 calc R U . . .
H54B H 0.6047 0.6103 0.1369 0.202 Uiso 1 1 calc R U . . .
H54C H 0.5465 0.5594 0.1695 0.202 Uiso 1 1 calc R U . . .
C55 C 0.2495(4) 0.7578(3) 0.0190(2) 0.1145(17) Uani 1 1 d . . . . .
H55A H 0.2316 0.7903 0.0488 0.137 Uiso 1 1 calc R U . . .
H55B H 0.1960 0.7346 -0.0065 0.137 Uiso 1 1 calc R U . . .
C56 C 0.2957(7) 0.8036(3) -0.0190(3) 0.185(4) Uani 1 1 d . . . . .
H56A H 0.3350 0.8397 0.0063 0.278 Uiso 1 1 calc R U . . .
H56B H 0.2521 0.8305 -0.0496 0.278 Uiso 1 1 calc R U . . .
H56C H 0.3301 0.7705 -0.0385 0.278 Uiso 1 1 calc R U . . .
B B -0.25354(18) 0.76725(16) 0.03214(12) 0.0442(5) Uani 1 1 d . . . . .
C11B C -0.19630(16) 0.75738(15) 0.10363(10) 0.0465(5) Uani 1 1 d . . . . .
C12B C -0.19602(19) 0.69316(17) 0.13996(12) 0.0562(6) Uani 1 1 d . . . . .
H12B H -0.2329 0.6521 0.1244 0.067 Uiso 1 1 calc R U . . .
C13B C -0.1416(2) 0.6888(2) 0.19936(14) 0.0737(9) Uani 1 1 d . . . . .
H13B H -0.1428 0.6449 0.2224 0.088 Uiso 1 1 calc R U . . .
C14B C -0.0869(2) 0.7476(3) 0.22410(13) 0.0793(10) Uani 1 1 d . . . . .
H14B H -0.0502 0.7434 0.2634 0.095 Uiso 1 1 calc R U . . .
C15B C -0.0861(2) 0.8138(2) 0.19051(13) 0.0675(8) Uani 1 1 d . . . . .
H15B H -0.0495 0.8546 0.2071 0.081 Uiso 1 1 calc R U . . .
C16B C -0.14088(19) 0.81810(17) 0.13162(12) 0.0566(6) Uani 1 1 d . . . . .
H16B H -0.1410 0.8631 0.1097 0.068 Uiso 1 1 calc R U . . .
C21B C -0.30397(17) 0.85073(15) 0.02798(11) 0.0504(5) Uani 1 1 d . . . . .
C22B C -0.3544(2) 0.8689(2) 0.07022(15) 0.0664(7) Uani 1 1 d . . . . .
H22B H -0.3590 0.8329 0.0997 0.080 Uiso 1 1 calc R U . . .
C23B C -0.3978(2) 0.9387(2) 0.06957(19) 0.0809(11) Uani 1 1 d . . . . .
H23B H -0.4311 0.9485 0.0981 0.097 Uiso 1 1 calc R U . . .
C24B C -0.3918(2) 0.9930(2) 0.0273(2) 0.0930(14) Uani 1 1 d . . . . .
H24B H -0.4195 1.0402 0.0275 0.112 Uiso 1 1 calc R U . . .
C25B C -0.3444(3) 0.97709(19) -0.0153(2) 0.0860(11) Uani 1 1 d . . . . .
H25B H -0.3408 1.0135 -0.0447 0.103 Uiso 1 1 calc R U . . .
C26B C -0.3012(2) 0.90671(17) -0.01526(15) 0.0627(7) Uani 1 1 d . . . . .
H26B H -0.2698 0.8971 -0.0449 0.075 Uiso 1 1 calc R U . . .
C31B C -0.18435(17) 0.76552(14) -0.01381(10) 0.0463(5) Uani 1 1 d . . . . .
C32B C -0.2173(2) 0.75530(18) -0.07663(12) 0.0600(6) Uani 1 1 d . . . . .
H32B H -0.2782 0.7456 -0.0916 0.072 Uiso 1 1 calc R U . . .
C33B C -0.1630(2) 0.7590(2) -0.11805(13) 0.0673(8) Uani 1 1 d . . . . .
H33B H -0.1884 0.7532 -0.1597 0.081 Uiso 1 1 calc R U . . .
C34B C -0.0727(2) 0.77100(17) -0.09772(13) 0.0620(7) Uani 1 1 d . . . . .
H34B H -0.0361 0.7732 -0.1250 0.074 Uiso 1 1 calc R U . . .
C35B C -0.0374(2) 0.77977(19) -0.03609(13) 0.0648(7) Uani 1 1 d . . . . .
H35B H 0.0239 0.7881 -0.0214 0.078 Uiso 1 1 calc R U . . .
C36B C -0.09237(18) 0.77626(17) 0.00456(11) 0.0571(6) Uani 1 1 d . . . . .
H36B H -0.0661 0.7814 0.0461 0.069 Uiso 1 1 calc R U . . .
C41B C -0.32914(16) 0.69982(14) 0.00986(10) 0.0450(5) Uani 1 1 d . . . . .
C42B C -0.30515(19) 0.62296(16) 0.00599(13) 0.0536(6) Uani 1 1 d . . . . .
H42B H -0.2448 0.6097 0.0186 0.064 Uiso 1 1 calc R U . . .
C43B C -0.3675(2) 0.56581(16) -0.01582(13) 0.0595(6) Uani 1 1 d . . . . .
H43B H -0.3482 0.5156 -0.0172 0.071 Uiso 1 1 calc R U . . .
C44B C -0.4570(2) 0.58271(18) -0.03528(13) 0.0607(7) Uani 1 1 d . . . . .
H44B H -0.4988 0.5445 -0.0498 0.073 Uiso 1 1 calc R U . . .
C45B C -0.48356(19) 0.65764(19) -0.03290(13) 0.0615(7) Uani 1 1 d . . . . .
H45B H -0.5439 0.6703 -0.0467 0.074 Uiso 1 1 calc R U . . .
C46B C -0.42141(17) 0.71419(16) -0.01024(11) 0.0526(6) Uani 1 1 d . . . . .
H46B H -0.4418 0.7639 -0.0083 0.063 Uiso 1 1 calc R U . . .


_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
Ru CT1 1.93986(16) . ?
Ru N1 1.990(2) . ?
Ru C2 2.205(3) . ?
Ru P2 2.2063(6) . ?
Ru C1 2.216(2) . ?
Ru C3 2.237(3) . ?
Ru P1 2.3571(5) . ?
Ru C9 2.383(2) . ?
Ru C8 2.394(2) . ?
C1 C2 1.414(4) . ?
C1 C8 1.448(4) . ?
C2 C3 1.400(5) . ?
C3 C9 1.440(5) . ?
C4 C5 1.344(6) . ?
C4 C9 1.398(4) . ?
C5 C6 1.397(6) . ?
C6 C7 1.377(5) . ?
C7 C8 1.408(4) . ?
C8 C9 1.435(4) . ?
N1 N2 1.154(3) . ?
N2 C11 1.299(3) . ?
C11 C110 1.453(4) . ?
C11 C112 1.461(4) . ?
C12 C13 1.370(6) . ?
C12 C110 1.393(5) . ?
C13 C14 1.373(7) . ?
C14 C15 1.365(7) . ?
C15 C111 1.407(5) . ?
C16 C112 1.391(5) . ?
C16 C17 1.413(7) . ?
C17 C18 1.383(9) . ?
C18 C19 1.370(8) . ?
C19 C113 1.397(5) . ?
C110 C111 1.395(4) . ?
C111 C113 1.437(5) . ?
C112 C113 1.407(5) . ?
P1 C21 1.827(2) . ?
P1 C31 1.832(2) . ?
P1 C41 1.839(2) . ?
C21 C22 1.389(3) . ?
C21 C26 1.396(3) . ?
C22 C23 1.386(4) . ?
C23 C24 1.375(4) . ?
C24 C25 1.377(4) . ?
C25 C26 1.376(4) . ?
C31 C32 1.387(3) . ?
C31 C36 1.394(3) . ?
C32 C33 1.395(4) . ?
C33 C34 1.376(4) . ?
C34 C35 1.381(4) . ?
C35 C36 1.391(4) . ?
C41 C42 1.386(4) . ?
C41 C46 1.387(4) . ?
C42 C43 1.389(4) . ?
C43 C44 1.370(5) . ?
C44 C45 1.375(5) . ?
C45 C46 1.371(4) . ?
P2 O52 1.575(2) . ?
P2 O51 1.590(2) . ?
P2 O53 1.603(2) . ?
O51 C51 1.466(4) . ?
O52 C53 1.444(4) . ?
O53 C55 1.446(4) . ?
C51 C52 1.462(5) . ?
C53 C54 1.445(7) . ?
C55 C56 1.475(8) . ?
B C21B 1.646(4) . ?
B C41B 1.646(4) . ?
B C11B 1.647(3) . ?
B C31B 1.655(4) . ?
C11B C12B 1.390(4) . ?
C11B C16B 1.411(4) . ?
C12B C13B 1.398(4) . ?
C13B C14B 1.359(6) . ?
C14B C15B 1.386(5) . ?
C15B C16B 1.391(4) . ?
C21B C26B 1.391(4) . ?
C21B C22B 1.403(4) . ?
C22B C23B 1.391(5) . ?
C23B C24B 1.365(6) . ?
C24B C25B 1.368(6) . ?
C25B C26B 1.399(5) . ?
C31B C36B 1.385(4) . ?
C31B C32B 1.395(3) . ?
C32B C33B 1.397(4) . ?
C33B C34B 1.367(5) . ?
C34B C35B 1.372(4) . ?
C35B C36B 1.391(4) . ?
C41B C46B 1.402(4) . ?
C41B C42B 1.403(4) . ?
C42B C43B 1.389(4) . ?
C43B C44B 1.370(4) . ?
C44B C45B 1.379(5) . ?
C45B C46B 1.384(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
CT1 Ru N1 124.21(7) . . ?
CT1 Ru C2 32.73(9) . . ?
N1 Ru C2 134.79(11) . . ?
CT1 Ru P2 122.677(19) . . ?
N1 Ru P2 93.34(7) . . ?
C2 Ru P2 89.95(9) . . ?
CT1 Ru C1 33.30(7) . . ?
N1 Ru C1 155.80(10) . . ?
C2 Ru C1 37.32(11) . . ?
P2 Ru C1 107.87(8) . . ?
CT1 Ru C3 32.83(8) . . ?
N1 Ru C3 100.61(10) . . ?
C2 Ru C3 36.74(12) . . ?
P2 Ru C3 107.91(9) . . ?
C1 Ru C3 62.34(10) . . ?
CT1 Ru P1 122.937(15) . . ?
N1 Ru P1 92.64(6) . . ?
C2 Ru P1 132.29(9) . . ?
P2 Ru P1 92.33(2) . . ?
C1 Ru P1 97.87(7) . . ?
C3 Ru P1 154.89(8) . . ?
CT1 Ru C9 30.66(7) . . ?
N1 Ru C9 95.35(9) . . ?
C2 Ru C9 59.84(11) . . ?
P2 Ru C9 144.05(7) . . ?
C1 Ru C9 60.63(10) . . ?
C3 Ru C9 36.15(11) . . ?
P1 Ru C9 121.95(7) . . ?
CT1 Ru C8 30.44(6) . . ?
N1 Ru C8 121.25(9) . . ?
C2 Ru C8 59.78(11) . . ?
P2 Ru C8 144.15(7) . . ?
C1 Ru C8 36.34(10) . . ?
C3 Ru C8 59.96(10) . . ?
P1 Ru C8 94.93(6) . . ?
C9 Ru C8 34.96(9) . . ?
C2 C1 C8 106.8(2) . . ?
C2 C1 Ru 70.92(16) . . ?
C8 C1 Ru 78.56(14) . . ?
C3 C2 C1 109.9(3) . . ?
C3 C2 Ru 72.87(16) . . ?
C1 C2 Ru 71.76(14) . . ?
C2 C3 C9 107.7(3) . . ?
C2 C3 Ru 70.39(16) . . ?
C9 C3 Ru 77.47(15) . . ?
C5 C4 C9 118.6(3) . . ?
C4 C5 C6 122.0(3) . . ?
C7 C6 C5 121.8(3) . . ?
C6 C7 C8 117.6(3) . . ?
C7 C8 C9 119.5(3) . . ?
C7 C8 C1 132.9(3) . . ?
C9 C8 C1 107.6(2) . . ?
C7 C8 Ru 129.60(19) . . ?
C9 C8 Ru 72.09(14) . . ?
C1 C8 Ru 65.09(14) . . ?
C4 C9 C8 120.3(3) . . ?
C4 C9 C3 132.2(3) . . ?
C8 C9 C3 107.5(2) . . ?
C4 C9 Ru 127.1(2) . . ?
C8 C9 Ru 72.95(14) . . ?
C3 C9 Ru 66.38(15) . . ?
N2 N1 Ru 150.5(2) . . ?
N1 N2 C11 171.2(3) . . ?
N2 C11 C110 123.2(3) . . ?
N2 C11 C112 128.1(3) . . ?
C110 C11 C112 107.4(3) . . ?
C13 C12 C110 118.7(4) . . ?
C12 C13 C14 120.6(4) . . ?
C15 C14 C13 122.1(4) . . ?
C14 C15 C111 118.6(4) . . ?
C112 C16 C17 117.5(5) . . ?
C18 C17 C16 119.9(5) . . ?
C19 C18 C17 122.9(5) . . ?
C18 C19 C113 118.1(5) . . ?
C12 C110 C111 121.0(3) . . ?
C12 C110 C11 130.8(3) . . ?
C111 C110 C11 108.2(3) . . ?
C110 C111 C15 119.0(4) . . ?
C110 C111 C113 108.0(3) . . ?
C15 C111 C113 132.9(3) . . ?
C16 C112 C113 121.5(3) . . ?
C16 C112 C11 132.2(4) . . ?
C113 C112 C11 106.3(3) . . ?
C19 C113 C112 120.0(4) . . ?
C19 C113 C111 130.0(4) . . ?
C112 C113 C111 109.9(3) . . ?
C21 P1 C31 104.75(10) . . ?
C21 P1 C41 100.41(11) . . ?
C31 P1 C41 101.73(10) . . ?
C21 P1 Ru 112.24(7) . . ?
C31 P1 Ru 113.88(7) . . ?
C41 P1 Ru 121.74(8) . . ?
C22 C21 C26 118.1(2) . . ?
C22 C21 P1 120.86(18) . . ?
C26 C21 P1 120.87(18) . . ?
C23 C22 C21 120.3(2) . . ?
C24 C23 C22 120.7(3) . . ?
C23 C24 C25 119.6(3) . . ?
C26 C25 C24 120.2(3) . . ?
C25 C26 C21 121.1(2) . . ?
C32 C31 C36 119.2(2) . . ?
C32 C31 P1 122.47(18) . . ?
C36 C31 P1 118.22(18) . . ?
C31 C32 C33 120.1(2) . . ?
C34 C33 C32 120.2(2) . . ?
C33 C34 C35 120.2(2) . . ?
C34 C35 C36 119.9(2) . . ?
C35 C36 C31 120.4(2) . . ?
C42 C41 C46 118.4(2) . . ?
C42 C41 P1 122.94(19) . . ?
C46 C41 P1 118.5(2) . . ?
C41 C42 C43 120.0(3) . . ?
C44 C43 C42 120.7(3) . . ?
C43 C44 C45 119.5(3) . . ?
C46 C45 C44 120.2(3) . . ?
C45 C46 C41 121.2(3) . . ?
O52 P2 O51 107.90(12) . . ?
O52 P2 O53 98.87(11) . . ?
O51 P2 O53 103.60(12) . . ?
O52 P2 Ru 114.60(8) . . ?
O51 P2 Ru 112.73(8) . . ?
O53 P2 Ru 117.68(9) . . ?
C51 O51 P2 123.4(2) . . ?
C53 O52 P2 128.2(2) . . ?
C55 O53 P2 120.7(2) . . ?
C52 C51 O51 109.1(3) . . ?
O52 C53 C54 109.9(4) . . ?
O53 C55 C56 108.7(5) . . ?
C21B B C41B 109.4(2) . . ?
C21B B C11B 106.29(19) . . ?
C41B B C11B 113.1(2) . . ?
C21B B C31B 110.2(2) . . ?
C41B B C31B 107.96(18) . . ?
C11B B C31B 109.87(19) . . ?
C12B C11B C16B 115.5(2) . . ?
C12B C11B B 125.9(2) . . ?
C16B C11B B 118.6(2) . . ?
C11B C12B C13B 121.6(3) . . ?
C14B C13B C12B 121.2(3) . . ?
C13B C14B C15B 119.7(3) . . ?
C14B C15B C16B 118.9(3) . . ?
C15B C16B C11B 123.0(3) . . ?
C26B C21B C22B 115.7(3) . . ?
C26B C21B B 124.8(3) . . ?
C22B C21B B 119.5(3) . . ?
C23B C22B C21B 122.3(4) . . ?
C24B C23B C22B 120.3(4) . . ?
C23B C24B C25B 119.2(3) . . ?
C24B C25B C26B 120.8(4) . . ?
C21B C26B C25B 121.7(4) . . ?
C36B C31B C32B 114.4(2) . . ?
C36B C31B B 125.0(2) . . ?
C32B C31B B 120.6(2) . . ?
C31B C32B C33B 123.0(3) . . ?
C34B C33B C32B 120.3(3) . . ?
C33B C34B C35B 118.4(3) . . ?
C34B C35B C36B 120.6(3) . . ?
C31B C36B C35B 123.2(2) . . ?
C46B C41B C42B 114.3(2) . . ?
C46B C41B B 123.5(2) . . ?
C42B C41B B 122.0(2) . . ?
C43B C42B C41B 122.9(3) . . ?
C44B C43B C42B 120.6(3) . . ?
C43B C44B C45B 118.5(3) . . ?
C44B C45B C46B 120.7(3) . . ?
C45B C46B C41B 122.9(3) . . ?

_refine_diff_density_max         0.792
_refine_diff_density_min         -1.355
_refine_diff_density_rms         0.079

_shelxl_version_number           2014/6

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

data_9d
_database_code_depnum_ccdc_archive 'CCDC 1050295'
_audit_update_record             
;
2015-02-18 deposited with the CCDC.
2015-04-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H42 O3 P2 Ru, C24 H20 B'

_chemical_formula_sum            'C65 H63 B O3 P2 Ru'
_chemical_formula_weight         1065.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8068(8)
_cell_length_b                   13.0733(9)
_cell_length_c                   19.3806(15)
_cell_angle_alpha                108.948(5)
_cell_angle_beta                 89.640(5)
_cell_angle_gamma                95.878(5)
_cell_volume                     2813.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8088
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      67.37

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.047
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_max          0.122
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_F_000             1112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    3.135
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3955
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Incoatec I\muS microsource'
_diffrn_radiation_monochromator  'Incoatec Quazar MX multilayer optics'
_diffrn_measurement_device_type  'Bruker CCD Smart 6000'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28313
_diffrn_reflns_av_unetI/netI     0.1519
_diffrn_reflns_av_R_equivalents  0.1303
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.411
_diffrn_reflns_theta_max         68.259
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measured_fraction_theta_full 0.940
_diffrn_reflns_Laue_measured_fraction_max 0.929
_diffrn_reflns_Laue_measured_fraction_full 0.940
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_point_group_measured_fraction_full 0.940
_reflns_number_total             9573
_reflns_number_gt                5680
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'

_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1903P)²+0.0360P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9573
_refine_ls_number_parameters     652
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.1719
_refine_ls_R_factor_gt           0.1268
_refine_ls_wR_factor_ref         0.3348
_refine_ls_wR_factor_gt          0.2831
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.071
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
CT1 H 0.4673 0.9887 0.6969 0.000 Uiso 0 1 d . U P . .
Ru Ru 0.63237(6) 0.99148(6) 0.71041(4) 0.0737(3) Uani 1 1 d . . . . .
C1 C 0.7020(8) 0.8828(7) 0.7272(5) 0.073(2) Uani 1 1 d . . . . .
C2 C 0.7472(10) 0.8011(8) 0.7334(6) 0.088(3) Uani 1 1 d . . . . .
H2 H 0.7724 0.7539 0.6903 0.105 Uiso 1 1 calc R U . . .
C3 C 0.7645(9) 0.7721(7) 0.7989(6) 0.079(2) Uani 1 1 d . . . . .
C4 C 0.6894(12) 0.7986(11) 0.8557(8) 0.103(3) Uani 1 1 d . . . . .
H4 H 0.6272 0.8350 0.8522 0.124 Uiso 1 1 calc R U . . .
C5 C 0.707(3) 0.7709(18) 0.9177(11) 0.165(9) Uani 1 1 d . . . . .
H5 H 0.6547 0.7883 0.9548 0.198 Uiso 1 1 calc R U . . .
C6 C 0.794(4) 0.721(2) 0.9261(14) 0.197(15) Uani 1 1 d . . . . .
H6 H 0.8043 0.7028 0.9680 0.236 Uiso 1 1 calc R U . . .
C7 C 0.871(3) 0.6971(17) 0.870(2) 0.182(13) Uani 1 1 d . . . . .
H7 H 0.9344 0.6637 0.8754 0.218 Uiso 1 1 calc R U . . .
C8 C 0.8574(13) 0.7201(12) 0.8065(10) 0.114(4) Uani 1 1 d . . . . .
H8 H 0.9095 0.7012 0.7695 0.137 Uiso 1 1 calc R U . . .
C11 C 0.4734(10) 0.9278(11) 0.6381(8) 0.106(3) Uani 1 1 d . U . . .
H11 H 0.4818 0.8785 0.5919 0.127 Uiso 1 1 calc R U . . .
C12 C 0.4610(10) 0.8995(11) 0.7026(9) 0.111(3) Uani 1 1 d . U . . .
H12 H 0.4517 0.8291 0.7047 0.134 Uiso 1 1 calc R U . . .
C13 C 0.4649(10) 0.9941(12) 0.7623(9) 0.117(4) Uani 1 1 d . U . . .
H13 H 0.4665 1.0010 0.8116 0.140 Uiso 1 1 calc R U . . .
C14 C 0.4593(10) 1.1973(13) 0.7612(12) 0.132(5) Uani 1 1 d . U . . .
H14 H 0.4589 1.2315 0.8114 0.159 Uiso 1 1 calc R U . . .
C15 C 0.4533(15) 1.2532(14) 0.712(2) 0.168(7) Uani 1 1 d . U . . .
H15 H 0.4432 1.3267 0.7305 0.201 Uiso 1 1 calc R U . . .
C16 C 0.461(2) 1.211(2) 0.639(2) 0.183(8) Uani 1 1 d . U . . .
H16 H 0.4634 1.2556 0.6098 0.219 Uiso 1 1 calc R U . . .
C17 C 0.4643(13) 1.105(2) 0.6100(12) 0.137(5) Uani 1 1 d . U . . .
H17 H 0.4620 1.0734 0.5595 0.165 Uiso 1 1 calc R U . . .
C18 C 0.4659(7) 1.0823(9) 0.7286(6) 0.086(3) Uani 1 1 d . U . . .
C19 C 0.4713(8) 1.0400(10) 0.6531(6) 0.085(3) Uani 1 1 d . . . . .
P1 P 0.77705(16) 0.99571(17) 0.62740(12) 0.0629(5) Uani 1 1 d . . . . .
C21 C 0.7925(7) 0.8608(7) 0.5594(5) 0.070(2) Uani 1 1 d . . . . .
C22 C 0.8915(9) 0.8388(9) 0.5231(6) 0.085(3) Uani 1 1 d . . . . .
H22 H 0.9538 0.8915 0.5328 0.102 Uiso 1 1 calc R U . . .
C23 C 0.8982(11) 0.7391(10) 0.4727(6) 0.092(3) Uani 1 1 d . . . . .
H23 H 0.9664 0.7243 0.4491 0.111 Uiso 1 1 calc R U . . .
C24 C 0.8094(12) 0.6614(10) 0.4557(7) 0.097(3) Uani 1 1 d . . . . .
H24 H 0.8154 0.5948 0.4199 0.117 Uiso 1 1 calc R U . . .
C25 C 0.7125(12) 0.6813(11) 0.4911(7) 0.106(4) Uani 1 1 d . . . . .
H25 H 0.6512 0.6275 0.4805 0.127 Uiso 1 1 calc R U . . .
C26 C 0.7026(10) 0.7784(9) 0.5420(6) 0.089(3) Uani 1 1 d . . . . .
H26 H 0.6343 0.7905 0.5661 0.107 Uiso 1 1 calc R U . . .
C31 C 0.7603(7) 1.0870(7) 0.5741(5) 0.069(2) Uani 1 1 d . . . . .
C32 C 0.7293(9) 1.1884(8) 0.6106(6) 0.079(2) Uani 1 1 d . . . . .
H32 H 0.7123 1.2075 0.6598 0.095 Uiso 1 1 calc R U . . .
C33 C 0.7233(11) 1.2628(10) 0.5733(8) 0.097(3) Uani 1 1 d . . . . .
H33 H 0.7041 1.3323 0.5981 0.117 Uiso 1 1 calc R U . . .
C34 C 0.7453(9) 1.2349(10) 0.5009(7) 0.090(3) Uani 1 1 d . . . . .
H34 H 0.7404 1.2848 0.4764 0.108 Uiso 1 1 calc R U . . .
C35 C 0.7744(9) 1.1335(12) 0.4645(6) 0.091(3) Uani 1 1 d . . . . .
H35 H 0.7882 1.1142 0.4148 0.109 Uiso 1 1 calc R U . . .
C36 C 0.7836(8) 1.0583(9) 0.5009(5) 0.079(2) Uani 1 1 d . . . . .
H36 H 0.8053 0.9898 0.4761 0.095 Uiso 1 1 calc R U . . .
C41 C 0.9253(7) 1.0371(8) 0.6630(5) 0.0678(19) Uani 1 1 d . . . . .
C42 C 0.9870(9) 1.1254(10) 0.6565(7) 0.087(3) Uani 1 1 d . . . . .
H42 H 0.9532 1.1701 0.6357 0.105 Uiso 1 1 calc R U . . .
C43 C 1.0986(10) 1.1510(12) 0.6798(9) 0.108(4) Uani 1 1 d . . . . .
H43 H 1.1413 1.2100 0.6722 0.130 Uiso 1 1 calc R U . . .
C44 C 1.1476(9) 1.0893(12) 0.7145(8) 0.102(4) Uani 1 1 d . . . . .
H44 H 1.2224 1.1076 0.7323 0.123 Uiso 1 1 calc R U . . .
C45 C 1.0859(10) 1.0029(12) 0.7223(7) 0.100(3) Uani 1 1 d . . . . .
H45 H 1.1185 0.9617 0.7464 0.119 Uiso 1 1 calc R U . . .
C46 C 0.9769(9) 0.9727(10) 0.6961(6) 0.089(3) Uani 1 1 d . . . . .
H46 H 0.9371 0.9098 0.7002 0.107 Uiso 1 1 calc R U . . .
P2 P 0.7297(2) 1.1227(2) 0.80511(13) 0.0744(6) Uani 1 1 d . . . . .
O21 O 0.6527(9) 1.1551(12) 0.8706(6) 0.140(4) Uani 1 1 d . . . . .
O22 O 0.8458(8) 1.1079(9) 0.8371(5) 0.112(3) Uani 1 1 d . . . . .
O23 O 0.7663(9) 1.2282(7) 0.7866(5) 0.106(2) Uani 1 1 d . . . . .
C51 C 0.674(2) 1.225(2) 0.9432(11) 0.177(10) Uani 1 1 d . . . . .
H51A H 0.7407 1.2757 0.9461 0.212 Uiso 1 1 calc R U . . .
H51B H 0.6867 1.1826 0.9750 0.212 Uiso 1 1 calc R U . . .
C52 C 0.572(3) 1.283(4) 0.9650(16) 0.32(3) Uani 1 1 d . . . . .
H52A H 0.5050 1.2328 0.9477 0.479 Uiso 1 1 calc R U . . .
H52B H 0.5737 1.3402 0.9442 0.479 Uiso 1 1 calc R U . . .
H52C H 0.5717 1.3128 1.0172 0.479 Uiso 1 1 calc R U . . .
C53 C 0.872(2) 1.0536(17) 0.8834(12) 0.155(8) Uani 1 1 d . . . . .
H53A H 0.8980 0.9846 0.8550 0.186 Uiso 1 1 calc R U . . .
H53B H 0.8041 1.0383 0.9080 0.186 Uiso 1 1 calc R U . . .
C54 C 0.959(2) 1.113(2) 0.9371(12) 0.175(10) Uani 1 1 d . . . . .
H54A H 1.0187 1.1443 0.9145 0.263 Uiso 1 1 calc R U . . .
H54B H 0.9887 1.0641 0.9585 0.263 Uiso 1 1 calc R U . . .
H54C H 0.9263 1.1692 0.9744 0.263 Uiso 1 1 calc R U . . .
C55 C 0.853(2) 1.3154(13) 0.8187(11) 0.145(7) Uani 1 1 d . . . . .
H55A H 0.8538 1.3321 0.8713 0.174 Uiso 1 1 calc R U . . .
H55B H 0.9268 1.2916 0.8018 0.174 Uiso 1 1 calc R U . . .
C56 C 0.840(4) 1.4041(19) 0.8034(19) 0.237(18) Uani 1 1 d . . . . .
H56A H 0.8847 1.4054 0.7619 0.355 Uiso 1 1 calc R U . . .
H56B H 0.8655 1.4666 0.8445 0.355 Uiso 1 1 calc R U . . .
H56C H 0.7615 1.4054 0.7925 0.355 Uiso 1 1 calc R U . . .
B B 0.7533(10) 0.3699(10) 0.2282(7) 0.083(3) Uani 1 1 d . . . . .
C11B C 0.7290(10) 0.2431(9) 0.1753(6) 0.084(3) Uani 1 1 d . . . . .
C12B C 0.8083(13) 0.1713(11) 0.1586(8) 0.108(4) Uani 1 1 d . . . . .
H12B H 0.8799 0.1934 0.1814 0.130 Uiso 1 1 calc R U . . .
C13B C 0.7885(18) 0.0670(14) 0.1095(10) 0.126(5) Uani 1 1 d . . . . .
H13B H 0.8467 0.0219 0.0996 0.151 Uiso 1 1 calc R U . . .
C14B C 0.687(2) 0.0305(13) 0.0762(10) 0.135(6) Uani 1 1 d . . . . .
H14B H 0.6730 -0.0400 0.0438 0.162 Uiso 1 1 calc R U . . .
C15B C 0.6040(16) 0.0978(13) 0.0903(9) 0.124(5) Uani 1 1 d . . . . .
H15B H 0.5329 0.0740 0.0672 0.148 Uiso 1 1 calc R U . . .
C16B C 0.6245(14) 0.2010(11) 0.1386(8) 0.109(4) Uani 1 1 d . . . . .
H16B H 0.5657 0.2455 0.1475 0.131 Uiso 1 1 calc R U . . .
C21B C 0.6401(10) 0.4086(8) 0.2761(8) 0.096(3) Uani 1 1 d . . . . .
C22B C 0.6233(13) 0.4027(11) 0.3462(9) 0.112(4) Uani 1 1 d . . . . .
H22B H 0.6827 0.3824 0.3685 0.134 Uiso 1 1 calc R U . . .
C23B C 0.5263(18) 0.4245(12) 0.3843(11) 0.132(7) Uani 1 1 d . . . . .
H23B H 0.5217 0.4217 0.4316 0.159 Uiso 1 1 calc R U . . .
C24B C 0.434(2) 0.4510(14) 0.351(2) 0.171(12) Uani 1 1 d . . . . .
H24B H 0.3669 0.4648 0.3764 0.205 Uiso 1 1 calc R U . . .
C25B C 0.4431(16) 0.4566(14) 0.2835(17) 0.149(8) Uani 1 1 d . . . . .
H25B H 0.3813 0.4740 0.2615 0.179 Uiso 1 1 calc R U . . .
C26B C 0.5465(12) 0.4362(10) 0.2444(12) 0.126(6) Uani 1 1 d . . . . .
H26B H 0.5514 0.4413 0.1977 0.151 Uiso 1 1 calc R U . . .
C31B C 0.7857(9) 0.4436(9) 0.1741(6) 0.086(3) Uani 1 1 d . . . . .
C32B C 0.8366(11) 0.4015(11) 0.1076(7) 0.096(3) Uani 1 1 d . . . . .
H32B H 0.8477 0.3282 0.0924 0.116 Uiso 1 1 calc R U . . .
C33B C 0.8721(16) 0.4612(14) 0.0621(8) 0.120(5) Uani 1 1 d . . . . .
H33B H 0.9062 0.4291 0.0180 0.144 Uiso 1 1 calc R U . . .
C34B C 0.8550(19) 0.5696(17) 0.0847(12) 0.142(6) Uani 1 1 d . . . . .
H34B H 0.8785 0.6124 0.0561 0.171 Uiso 1 1 calc R U . . .
C35B C 0.8031(17) 0.6146(14) 0.1497(12) 0.132(5) Uani 1 1 d . . . . .
H35B H 0.7876 0.6867 0.1636 0.159 Uiso 1 1 calc R U . . .
C36B C 0.7743(13) 0.5543(10) 0.1934(9) 0.109(4) Uani 1 1 d . . . . .
H36B H 0.7454 0.5887 0.2389 0.131 Uiso 1 1 calc R U . . .
C41B C 0.8619(10) 0.3869(9) 0.2861(6) 0.085(3) Uani 1 1 d . . . . .
C42B C 0.9456(10) 0.4737(11) 0.3027(7) 0.094(3) Uani 1 1 d . . . . .
H42B H 0.9435 0.5234 0.2777 0.113 Uiso 1 1 calc R U . . .
C43B C 1.0317(12) 0.4913(15) 0.3538(9) 0.120(5) Uani 1 1 d . . . . .
H43B H 1.0851 0.5520 0.3634 0.144 Uiso 1 1 calc R U . . .
C44B C 1.0380(18) 0.418(2) 0.3903(9) 0.140(6) Uani 1 1 d . . . . .
H44B H 1.0951 0.4303 0.4257 0.168 Uiso 1 1 calc R U . . .
C45B C 0.9608(16) 0.3286(17) 0.3749(9) 0.126(5) Uani 1 1 d . . . . .
H45B H 0.9672 0.2767 0.3976 0.151 Uiso 1 1 calc R U . . .
C46B C 0.8740(13) 0.3158(13) 0.3258(7) 0.107(4) Uani 1 1 d . . . . .
H46B H 0.8195 0.2563 0.3180 0.128 Uiso 1 1 calc R U . . .


_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
Ru C1 1.828(10) . ?
Ru CT1 1.9631(7) . ?
Ru C13 2.211(8) . ?
Ru C12 2.225(10) . ?
Ru C11 2.266(9) . ?
Ru P2 2.283(2) . ?
Ru P1 2.348(2) . ?
Ru C18 2.365(9) . ?
Ru C19 2.447(9) . ?
C1 C2 1.281(15) . ?
C2 C3 1.460(16) . ?
C3 C8 1.380(17) . ?
C3 C4 1.387(18) . ?
C4 C5 1.38(2) . ?
C5 C6 1.31(4) . ?
C6 C7 1.39(4) . ?
C7 C8 1.37(4) . ?
C11 C19 1.402(18) . ?
C11 C12 1.42(2) . ?
C12 C13 1.39(2) . ?
C13 C18 1.50(2) . ?
C14 C15 1.39(4) . ?
C14 C18 1.440(19) . ?
C15 C16 1.34(4) . ?
C16 C17 1.33(4) . ?
C17 C19 1.38(2) . ?
C18 C19 1.390(17) . ?
P1 C31 1.839(9) . ?
P1 C41 1.846(8) . ?
P1 C21 1.853(9) . ?
C21 C22 1.368(15) . ?
C21 C26 1.391(15) . ?
C22 C23 1.361(17) . ?
C23 C24 1.345(19) . ?
C24 C25 1.335(19) . ?
C25 C26 1.346(18) . ?
C31 C32 1.371(15) . ?
C31 C36 1.378(14) . ?
C32 C33 1.395(16) . ?
C33 C34 1.360(19) . ?
C34 C35 1.362(19) . ?
C35 C36 1.397(17) . ?
C41 C42 1.342(15) . ?
C41 C46 1.398(15) . ?
C42 C43 1.368(16) . ?
C43 C44 1.38(2) . ?
C44 C45 1.33(2) . ?
C45 C46 1.357(16) . ?
P2 O21 1.527(11) . ?
P2 O23 1.554(10) . ?
P2 O22 1.564(9) . ?
O21 C51 1.41(2) . ?
O22 C53 1.37(2) . ?
O23 C55 1.432(18) . ?
C51 C52 1.47(4) . ?
C53 C54 1.43(3) . ?
C55 C56 1.31(3) . ?
B C11B 1.638(16) . ?
B C21B 1.650(17) . ?
B C41B 1.657(18) . ?
B C31B 1.658(18) . ?
C11B C12B 1.358(18) . ?
C11B C16B 1.40(2) . ?
C12B C13B 1.38(2) . ?
C13B C14B 1.33(3) . ?
C14B C15B 1.35(3) . ?
C15B C16B 1.37(2) . ?
C21B C22B 1.40(2) . ?
C21B C26B 1.40(2) . ?
C22B C23B 1.36(2) . ?
C23B C24B 1.39(4) . ?
C24B C25B 1.35(4) . ?
C25B C26B 1.43(3) . ?
C31B C32B 1.386(18) . ?
C31B C36B 1.393(17) . ?
C32B C33B 1.39(2) . ?
C33B C34B 1.38(3) . ?
C34B C35B 1.37(3) . ?
C35B C36B 1.35(3) . ?
C41B C42B 1.380(18) . ?
C41B C46B 1.403(19) . ?
C42B C43B 1.37(2) . ?
C43B C44B 1.37(3) . ?
C44B C45B 1.36(3) . ?
C45B C46B 1.36(2) . ?

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
C1 Ru CT1 124.6(3) . . ?
C1 Ru C13 106.9(6) . . ?
CT1 Ru C13 34.1(5) . . ?
C1 Ru C12 92.1(5) . . ?
CT1 Ru C12 32.6(4) . . ?
C13 Ru C12 36.5(6) . . ?
C1 Ru C11 112.6(4) . . ?
CT1 Ru C11 30.9(4) . . ?
C13 Ru C11 61.3(6) . . ?
C12 Ru C11 36.8(6) . . ?
C1 Ru P2 92.7(3) . . ?
CT1 Ru P2 120.76(7) . . ?
C13 Ru P2 97.1(4) . . ?
C12 Ru P2 131.9(5) . . ?
C11 Ru P2 150.1(3) . . ?
C1 Ru P1 86.1(3) . . ?
CT1 Ru P1 128.83(6) . . ?
C13 Ru P1 162.7(5) . . ?
C12 Ru P1 134.6(5) . . ?
C11 Ru P1 103.6(4) . . ?
P2 Ru P1 93.54(8) . . ?
C1 Ru C18 144.9(4) . . ?
CT1 Ru C18 29.8(2) . . ?
C13 Ru C18 38.0(6) . . ?
C12 Ru C18 59.2(5) . . ?
C11 Ru C18 57.0(4) . . ?
P2 Ru C18 93.1(2) . . ?
P1 Ru C18 128.0(3) . . ?
C1 Ru C19 146.9(4) . . ?
CT1 Ru C19 30.2(3) . . ?
C13 Ru C19 61.2(6) . . ?
C12 Ru C19 59.5(5) . . ?
C11 Ru C19 34.3(5) . . ?
P2 Ru C19 118.5(3) . . ?
P1 Ru C19 101.7(3) . . ?
C18 Ru C19 33.5(4) . . ?
C2 C1 Ru 174.8(8) . . ?
C1 C2 C3 128.7(10) . . ?
C8 C3 C4 118.5(12) . . ?
C8 C3 C2 120.8(12) . . ?
C4 C3 C2 120.7(10) . . ?
C5 C4 C3 120.1(16) . . ?
C6 C5 C4 123(2) . . ?
C5 C6 C7 117.1(19) . . ?
C8 C7 C6 123(2) . . ?
C7 C8 C3 118(2) . . ?
C19 C11 C12 111.2(12) . . ?
C19 C11 Ru 79.9(6) . . ?
C12 C11 Ru 70.0(6) . . ?
C13 C12 C11 108.9(13) . . ?
C13 C12 Ru 71.2(6) . . ?
C11 C12 Ru 73.2(6) . . ?
C12 C13 C18 103.7(14) . . ?
C12 C13 Ru 72.3(6) . . ?
C18 C13 Ru 76.6(5) . . ?
C15 C14 C18 114.6(18) . . ?
C16 C15 C14 126.2(17) . . ?
C17 C16 C15 118(2) . . ?
C16 C17 C19 121(2) . . ?
C19 C18 C14 118.2(15) . . ?
C19 C18 C13 110.9(10) . . ?
C14 C18 C13 130.8(14) . . ?
C19 C18 Ru 76.5(5) . . ?
C14 C18 Ru 127.0(7) . . ?
C13 C18 Ru 65.4(5) . . ?
C17 C19 C18 121.2(14) . . ?
C17 C19 C11 133.8(15) . . ?
C18 C19 C11 104.8(11) . . ?
C17 C19 Ru 132.6(9) . . ?
C18 C19 Ru 70.0(5) . . ?
C11 C19 Ru 65.8(5) . . ?
C31 P1 C41 102.1(4) . . ?
C31 P1 C21 105.6(4) . . ?
C41 P1 C21 100.5(4) . . ?
C31 P1 Ru 114.9(3) . . ?
C41 P1 Ru 118.5(3) . . ?
C21 P1 Ru 113.4(3) . . ?
C22 C21 C26 117.3(9) . . ?
C22 C21 P1 121.6(8) . . ?
C26 C21 P1 121.1(7) . . ?
C23 C22 C21 119.5(11) . . ?
C24 C23 C22 122.2(11) . . ?
C25 C24 C23 119.0(10) . . ?
C24 C25 C26 120.8(12) . . ?
C25 C26 C21 121.2(11) . . ?
C32 C31 C36 120.3(9) . . ?
C32 C31 P1 117.6(7) . . ?
C36 C31 P1 122.1(8) . . ?
C31 C32 C33 119.4(10) . . ?
C34 C33 C32 120.7(11) . . ?
C33 C34 C35 119.8(11) . . ?
C34 C35 C36 120.7(11) . . ?
C31 C36 C35 119.1(11) . . ?
C42 C41 C46 118.3(9) . . ?
C42 C41 P1 122.5(8) . . ?
C46 C41 P1 119.2(7) . . ?
C41 C42 C43 121.3(12) . . ?
C42 C43 C44 119.9(12) . . ?
C45 C44 C43 118.8(10) . . ?
C44 C45 C46 122.3(12) . . ?
C45 C46 C41 119.3(11) . . ?
O21 P2 O23 106.4(7) . . ?
O21 P2 O22 105.0(6) . . ?
O23 P2 O22 99.1(5) . . ?
O21 P2 Ru 109.5(4) . . ?
O23 P2 Ru 112.3(3) . . ?
O22 P2 Ru 123.2(4) . . ?
C51 O21 P2 132.0(14) . . ?
C53 O22 P2 132.3(14) . . ?
C55 O23 P2 130.7(10) . . ?
O21 C51 C52 107(2) . . ?
O22 C53 C54 113.4(19) . . ?
C56 C55 O23 113(2) . . ?
C11B B C21B 110.4(9) . . ?
C11B B C41B 111.5(9) . . ?
C21B B C41B 108.1(10) . . ?
C11B B C31B 106.8(9) . . ?
C21B B C31B 111.2(10) . . ?
C41B B C31B 108.8(9) . . ?
C12B C11B C16B 113.4(11) . . ?
C12B C11B B 124.5(12) . . ?
C16B C11B B 122.0(11) . . ?
C11B C12B C13B 123.5(15) . . ?
C14B C13B C12B 120.7(15) . . ?
C13B C14B C15B 118.7(15) . . ?
C14B C15B C16B 120.2(18) . . ?
C15B C16B C11B 123.4(15) . . ?
C22B C21B C26B 115.0(13) . . ?
C22B C21B B 123.5(13) . . ?
C26B C21B B 121.0(14) . . ?
C23B C22B C21B 124.7(19) . . ?
C22B C23B C24B 119(2) . . ?
C25B C24B C23B 119.6(16) . . ?
C24B C25B C26B 121(2) . . ?
C21B C26B C25B 121(2) . . ?
C32B C31B C36B 113.8(12) . . ?
C32B C31B B 122.1(10) . . ?
C36B C31B B 123.8(12) . . ?
C31B C32B C33B 124.6(13) . . ?
C34B C33B C32B 117.5(17) . . ?
C35B C34B C33B 119.9(15) . . ?
C36B C35B C34B 120.3(15) . . ?
C35B C36B C31B 123.6(16) . . ?
C42B C41B C46B 113.4(12) . . ?
C42B C41B B 124.1(11) . . ?
C46B C41B B 122.4(11) . . ?
C43B C42B C41B 124.2(15) . . ?
C44B C43B C42B 119.1(16) . . ?
C45B C44B C43B 120.1(16) . . ?
C44B C45B C46B 119.1(17) . . ?
C45B C46B C41B 124.0(15) . . ?

_refine_diff_density_max         1.985
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.154

_shelxl_version_number           2014/6



# start Validation Reply Form
_vrf_PLAT973_9b                  
;
PROBLEM: Check Calcd Positive Residual Density on Ru 2.50 eA-3
RESPONSE: Residual density if found in the Ru-P bond, so close 
from the Ruthenium atom that should be considered as noise. 
Probably some disorder causes this noise, but the quality of the best 
crystal found do not allow to modelled such disorder. 
This is the main reason for to apply  some restrains, and also for 
other problems found in this cif file (some Alerts B are also remaining)
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_14d_phosphonium
_database_code_depnum_ccdc_archive 'CCDC 1050296'
_audit_update_record             
;
2015-02-18 deposited with the CCDC.
2015-04-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C59 H58 O3 P3 Ru, C24 H20 B'

_chemical_formula_sum            'C83 H78 B O3 P3 Ru'
_chemical_formula_weight         1328.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0701(19)
_cell_length_b                   17.550(3)
_cell_length_c                   20.754(3)
_cell_angle_alpha                72.786(9)
_cell_angle_beta                 76.549(9)
_cell_angle_gamma                71.730(9)
_cell_volume                     3613.5(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8618
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      66.46

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_F_000             1388
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.308
_exptl_crystal_size_mid          0.249
_exptl_crystal_size_min          0.056
_exptl_absorpt_coefficient_mu    2.746
_shelx_estimated_absorpt_T_min   0.485
_shelx_estimated_absorpt_T_max   0.861


_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4713
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Incoatec I\muS microsource'
_diffrn_radiation_monochromator  'Incoatec Quazar MX multilayer optics'
_diffrn_measurement_device_type  'Bruker CCD Smart 6000'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            69131
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.256
_diffrn_reflns_theta_max         67.453
_diffrn_reflns_theta_full        64.000
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measured_fraction_theta_full 0.943
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_Laue_measured_fraction_full 0.943
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_point_group_measured_fraction_full 0.943
_reflns_number_total             11910
_reflns_number_gt                8844
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+24.1348P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11910
_refine_ls_number_parameters     823
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1461
_refine_ls_R_factor_gt           0.1075
_refine_ls_wR_factor_ref         0.2173
_refine_ls_wR_factor_gt          0.1926
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_restrained_S_all      1.183
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
CT1 H 0.8251 0.8705 0.5377 0.000 Uiso 0 1 d . U P . .
Ru Ru 0.76287(6) 0.81090(4) 0.62955(3) 0.0572(2) Uani 1 1 d . . . . .
C1 C 0.7609(7) 0.8317(4) 0.7223(3) 0.0475(17) Uani 1 1 d . . . . .
H1 H 0.7325 0.7928 0.7592 0.057 Uiso 1 1 calc R U . . .
C2 C 0.7917(7) 0.8890(5) 0.7410(4) 0.0533(18) Uani 1 1 d . . . . .
C11 C 0.8487(7) 0.9591(5) 0.6976(4) 0.0537(18) Uani 1 1 d . . . . .
C12 C 0.7709(9) 1.0387(5) 0.6826(4) 0.065(2) Uani 1 1 d . . . . .
H12 H 0.6824 1.0490 0.6965 0.078 Uiso 1 1 calc R U . . .
C13 C 0.8256(12) 1.1033(6) 0.6466(5) 0.084(3) Uani 1 1 d . . . . .
H13 H 0.7733 1.1569 0.6355 0.100 Uiso 1 1 calc R U . . .
C14 C 0.9569(12) 1.0883(7) 0.6274(5) 0.094(3) Uani 1 1 d . . . . .
H14 H 0.9939 1.1319 0.6054 0.112 Uiso 1 1 calc R U . . .
C15 C 1.0323(11) 1.0092(7) 0.6407(5) 0.092(3) Uani 1 1 d . . . . .
H15 H 1.1205 0.9987 0.6255 0.111 Uiso 1 1 calc R U . . .
C16 C 0.9788(9) 0.9443(6) 0.6766(4) 0.071(2) Uani 1 1 d . . . . .
H16 H 1.0313 0.8907 0.6866 0.085 Uiso 1 1 calc R U . . .
P3 P 0.78254(19) 0.88279(12) 0.83034(10) 0.0508(5) Uani 1 1 d . . . . .
C31 C 0.9344(7) 0.8225(5) 0.8599(4) 0.0548(18) Uani 1 1 d . . . . .
C32 C 1.0137(8) 0.7614(5) 0.8283(5) 0.072(2) Uani 1 1 d . . . . .
H32 H 0.9892 0.7508 0.7926 0.086 Uiso 1 1 calc R U . . .
C33 C 1.1300(9) 0.7161(6) 0.8505(6) 0.091(3) Uani 1 1 d . . . . .
H33 H 1.1841 0.6750 0.8293 0.109 Uiso 1 1 calc R U . . .
C34 C 1.1656(10) 0.7313(7) 0.9031(6) 0.093(3) Uani 1 1 d . . . . .
H34 H 1.2441 0.7008 0.9174 0.112 Uiso 1 1 calc R U . . .
C35 C 1.0875(10) 0.7904(7) 0.9344(5) 0.084(3) Uani 1 1 d . . . . .
H35 H 1.1120 0.7996 0.9708 0.101 Uiso 1 1 calc R U . . .
C36 C 0.9722(8) 0.8369(6) 0.9133(4) 0.066(2) Uani 1 1 d . . . . .
H36 H 0.9195 0.8779 0.9348 0.080 Uiso 1 1 calc R U . . .
C41 C 0.7565(8) 0.9839(5) 0.8436(4) 0.0551(19) Uani 1 1 d . . . . .
C42 C 0.6406(9) 1.0260(5) 0.8733(5) 0.071(2) Uani 1 1 d . . . . .
H42 H 0.5732 1.0010 0.8901 0.085 Uiso 1 1 calc R U . . .
C43 C 0.6238(11) 1.1054(6) 0.8782(6) 0.097(3) Uani 1 1 d . . . . .
H43 H 0.5443 1.1344 0.8971 0.116 Uiso 1 1 calc R U . . .
C44 C 0.7234(14) 1.1418(6) 0.8553(6) 0.100(4) Uani 1 1 d . . . . .
H44 H 0.7122 1.1946 0.8603 0.119 Uiso 1 1 calc R U . . .
C45 C 0.8386(13) 1.1013(7) 0.8254(6) 0.093(3) Uani 1 1 d . . . . .
H45 H 0.9051 1.1270 0.8082 0.112 Uiso 1 1 calc R U . . .
C46 C 0.8558(10) 1.0230(6) 0.8207(5) 0.074(2) Uani 1 1 d . . . . .
H46 H 0.9359 0.9948 0.8018 0.089 Uiso 1 1 calc R U . . .
C51 C 0.6565(7) 0.8382(4) 0.8850(4) 0.0507(17) Uani 1 1 d . . . . .
C52 C 0.5319(8) 0.8730(5) 0.8726(4) 0.059(2) Uani 1 1 d . . . . .
H52 H 0.5144 0.9153 0.8339 0.071 Uiso 1 1 calc R U . . .
C53 C 0.4317(9) 0.8449(6) 0.9180(5) 0.073(2) Uani 1 1 d . . . . .
H53 H 0.3471 0.8684 0.9100 0.088 Uiso 1 1 calc R U . . .
C54 C 0.4595(11) 0.7820(7) 0.9748(5) 0.083(3) Uani 1 1 d . . . . .
H54 H 0.3932 0.7633 1.0056 0.100 Uiso 1 1 calc R U . . .
C55 C 0.5842(11) 0.7466(6) 0.9865(5) 0.082(3) Uani 1 1 d . . . . .
H55 H 0.6027 0.7032 1.0244 0.098 Uiso 1 1 calc R U . . .
C56 C 0.6817(8) 0.7756(5) 0.9418(4) 0.064(2) Uani 1 1 d . . . . .
H56 H 0.7661 0.7524 0.9503 0.077 Uiso 1 1 calc R U . . .
C21 C 0.7232(10) 0.9179(5) 0.5375(4) 0.075(3) Uani 1 1 d . . . . .
H21 H 0.6406 0.9533 0.5394 0.090 Uiso 1 1 calc R U . . .
C22 C 0.8211(12) 0.9243(6) 0.5626(4) 0.081(3) Uani 1 1 d . . . . .
H22 H 0.8201 0.9678 0.5799 0.098 Uiso 1 1 calc R U . . .
C23 C 0.9243(11) 0.8540(7) 0.5582(5) 0.087(3) Uani 1 1 d . . . . .
H23 H 1.0008 0.8403 0.5754 0.105 Uiso 1 1 calc R U . . .
C24 C 0.9562(14) 0.7354(7) 0.4952(6) 0.120(5) Uani 1 1 d . . . . .
H24 H 1.0373 0.7034 0.5051 0.144 Uiso 1 1 calc R U . . .
C25 C 0.895(2) 0.7158(9) 0.4542(7) 0.136(7) Uani 1 1 d . . . . .
H25 H 0.9385 0.6705 0.4357 0.164 Uiso 1 1 calc R U . . .
C26 C 0.7745(19) 0.7585(11) 0.4390(7) 0.139(6) Uani 1 1 d . . . . .
H26 H 0.7399 0.7423 0.4101 0.167 Uiso 1 1 calc R U . . .
C27 C 0.7060(15) 0.8227(9) 0.4648(5) 0.112(4) Uani 1 1 d . . . . .
H27 H 0.6227 0.8502 0.4559 0.134 Uiso 1 1 calc R U . . .
C28 C 0.8911(10) 0.8075(5) 0.5227(5) 0.079(3) Uani 1 1 d . . . . .
C29 C 0.7658(10) 0.8489(6) 0.5076(4) 0.073(3) Uani 1 1 d . . . . .
P1 P 0.55634(19) 0.79850(11) 0.67064(10) 0.0510(5) Uani 1 1 d . . . . .
C61 C 0.5275(7) 0.7083(5) 0.7405(4) 0.0564(19) Uani 1 1 d . . . . .
C62 C 0.5059(9) 0.6403(5) 0.7290(4) 0.070(2) Uani 1 1 d . . . . .
H62 H 0.5012 0.6399 0.6849 0.084 Uiso 1 1 calc R U . . .
C63 C 0.4912(9) 0.5728(6) 0.7821(6) 0.082(3) Uani 1 1 d . . . . .
H63 H 0.4778 0.5274 0.7733 0.098 Uiso 1 1 calc R U . . .
C64 C 0.4963(9) 0.5723(6) 0.8476(5) 0.079(3) Uani 1 1 d . . . . .
H64 H 0.4843 0.5274 0.8834 0.094 Uiso 1 1 calc R U . . .
C65 C 0.5192(8) 0.6387(5) 0.8598(5) 0.068(2) Uani 1 1 d . . . . .
H65 H 0.5250 0.6386 0.9038 0.082 Uiso 1 1 calc R U . . .
C66 C 0.5334(7) 0.7051(5) 0.8068(4) 0.060(2) Uani 1 1 d . . . . .
H66 H 0.5477 0.7501 0.8159 0.072 Uiso 1 1 calc R U . . .
C71 C 0.4724(8) 0.7948(5) 0.6045(4) 0.059(2) Uani 1 1 d . . . . .
C72 C 0.5274(10) 0.7323(6) 0.5702(4) 0.077(3) Uani 1 1 d . . . . .
H72 H 0.6052 0.6947 0.5799 0.092 Uiso 1 1 calc R U . . .
C73 C 0.4682(11) 0.7255(7) 0.5224(5) 0.094(3) Uani 1 1 d . . . . .
H73 H 0.5043 0.6824 0.5006 0.113 Uiso 1 1 calc R U . . .
C74 C 0.3545(12) 0.7825(8) 0.5061(6) 0.103(4) Uani 1 1 d . . . . .
H74 H 0.3130 0.7774 0.4740 0.124 Uiso 1 1 calc R U . . .
C75 C 0.3036(11) 0.8462(8) 0.5375(6) 0.100(4) Uani 1 1 d . . . . .
H75 H 0.2292 0.8859 0.5250 0.120 Uiso 1 1 calc R U . . .
C76 C 0.3601(9) 0.8527(6) 0.5874(5) 0.078(3) Uani 1 1 d . . . . .
H76 H 0.3230 0.8956 0.6093 0.094 Uiso 1 1 calc R U . . .
C81 C 0.4463(8) 0.8850(5) 0.7042(4) 0.0573(19) Uani 1 1 d . . . . .
C82 C 0.4744(8) 0.9606(5) 0.6849(4) 0.062(2) Uani 1 1 d . . . . .
H82 H 0.5505 0.9663 0.6559 0.074 Uiso 1 1 calc R U . . .
C83 C 0.3912(10) 1.0289(6) 0.7079(5) 0.082(3) Uani 1 1 d . . . . .
H83 H 0.4102 1.0799 0.6927 0.099 Uiso 1 1 calc R U . . .
C84 C 0.2818(11) 1.0203(7) 0.7531(6) 0.101(4) Uani 1 1 d . . . . .
H84 H 0.2291 1.0646 0.7708 0.121 Uiso 1 1 calc R U . . .
C85 C 0.2497(9) 0.9466(7) 0.7722(5) 0.091(3) Uani 1 1 d . . . . .
H85 H 0.1734 0.9415 0.8013 0.109 Uiso 1 1 calc R U . . .
C86 C 0.3317(8) 0.8794(6) 0.7480(5) 0.075(2) Uani 1 1 d . . . . .
H86 H 0.3093 0.8295 0.7614 0.089 Uiso 1 1 calc R U . . .
P2 P 0.85108(19) 0.67748(11) 0.67200(10) 0.0511(5) Uani 1 1 d . . . . .
O21 O 0.8321(5) 0.6482(3) 0.7520(3) 0.0652(15) Uani 1 1 d . . . . .
O22 O 1.0006(5) 0.6413(3) 0.6509(3) 0.0707(16) Uani 1 1 d . . . . .
O23 O 0.8012(5) 0.6191(3) 0.6449(3) 0.0665(15) Uani 1 1 d . . . . .
C91 C 0.8648(9) 0.5643(5) 0.7930(4) 0.074(3) Uani 1 1 d . . . . .
H91A H 0.9477 0.5340 0.7733 0.089 Uiso 1 1 calc R U . . .
H91B H 0.8008 0.5368 0.7938 0.089 Uiso 1 1 calc R U . . .
C92 C 0.8697(11) 0.5654(6) 0.8631(5) 0.094(3) Uani 1 1 d . . . . .
H92A H 0.9370 0.5894 0.8624 0.141 Uiso 1 1 calc R U . . .
H92B H 0.8866 0.5098 0.8910 0.141 Uiso 1 1 calc R U . . .
H92C H 0.7887 0.5976 0.8816 0.141 Uiso 1 1 calc R U . . .
C93 C 1.0937(11) 0.6628(8) 0.6736(7) 0.110(4) Uani 1 1 d . . . . .
H93A H 1.0879 0.7210 0.6535 0.132 Uiso 1 1 calc R U . . .
H93B H 1.0728 0.6553 0.7227 0.132 Uiso 1 1 calc R U . . .
C94 C 1.2204(13) 0.6176(11) 0.6578(10) 0.182(8) Uani 1 1 d . . . . .
H94A H 1.2255 0.5596 0.6724 0.273 Uiso 1 1 calc R U . . .
H94B H 1.2754 0.6300 0.6807 0.273 Uiso 1 1 calc R U . . .
H94C H 1.2477 0.6322 0.6093 0.273 Uiso 1 1 calc R U . . .
C95 C 0.8650(11) 0.5361(6) 0.6378(7) 0.100(4) Uani 1 1 d . . . . .
H95A H 0.9566 0.5306 0.6234 0.121 Uiso 1 1 calc R U . . .
H95B H 0.8533 0.4974 0.6817 0.121 Uiso 1 1 calc R U . . .
C96 C 0.8144(19) 0.5170(8) 0.5888(8) 0.175(8) Uani 1 1 d . . . . .
H96A H 0.7270 0.5145 0.6062 0.263 Uiso 1 1 calc R U . . .
H96B H 0.8654 0.4644 0.5804 0.263 Uiso 1 1 calc R U . . .
H96C H 0.8168 0.5590 0.5470 0.263 Uiso 1 1 calc R U . . .
B B 0.8573(11) 0.7113(6) 0.1776(6) 0.071(3) Uani 1 1 d . . . . .
C11B C 0.8359(9) 0.8047(5) 0.1256(4) 0.069(2) Uani 1 1 d . . . . .
C12B C 0.7342(9) 0.8369(6) 0.0879(5) 0.080(3) Uani 1 1 d . . . . .
H12B H 0.6798 0.8042 0.0917 0.096 Uiso 1 1 calc R U . . .
C13B C 0.7110(11) 0.9151(6) 0.0452(5) 0.088(3) Uani 1 1 d . . . . .
H13B H 0.6413 0.9346 0.0216 0.106 Uiso 1 1 calc R U . . .
C14B C 0.7906(12) 0.9636(6) 0.0378(5) 0.087(3) Uani 1 1 d . . . . .
H14B H 0.7745 1.0166 0.0095 0.105 Uiso 1 1 calc R U . . .
C15B C 0.8920(13) 0.9354(7) 0.0712(6) 0.098(3) Uani 1 1 d . . . . .
H15B H 0.9469 0.9684 0.0653 0.117 Uiso 1 1 calc R U . . .
C16B C 0.9152(11) 0.8557(6) 0.1150(5) 0.086(3) Uani 1 1 d . . . . .
H16B H 0.9862 0.8368 0.1377 0.103 Uiso 1 1 calc R U . . .
C21B C 0.8515(8) 0.6472(5) 0.1345(4) 0.064(2) Uani 1 1 d . . . . .
C22B C 0.9103(9) 0.6524(5) 0.0664(5) 0.075(3) Uani 1 1 d . . . . .
H22B H 0.9549 0.6927 0.0462 0.090 Uiso 1 1 calc R U . . .
C23B C 0.9066(11) 0.6026(7) 0.0278(5) 0.089(3) Uani 1 1 d . . . . .
H23B H 0.9513 0.6078 -0.0165 0.107 Uiso 1 1 calc R U . . .
C24B C 0.8381(11) 0.5457(7) 0.0538(6) 0.090(3) Uani 1 1 d . . . . .
H24B H 0.8332 0.5121 0.0277 0.108 Uiso 1 1 calc R U . . .
C25B C 0.7765(10) 0.5390(7) 0.1194(6) 0.090(3) Uani 1 1 d . . . . .
H25B H 0.7290 0.5002 0.1382 0.107 Uiso 1 1 calc R U . . .
C26B C 0.7830(10) 0.5886(6) 0.1585(5) 0.081(3) Uani 1 1 d . . . . .
H26B H 0.7392 0.5821 0.2030 0.097 Uiso 1 1 calc R U . . .
C31B C 0.7448(11) 0.7073(6) 0.2433(5) 0.080(3) Uani 1 1 d . . . . .
C32B C 0.7584(13) 0.6401(8) 0.2997(5) 0.107(4) Uani 1 1 d . . . . .
H32B H 0.8384 0.6018 0.3019 0.128 Uiso 1 1 calc R U . . .
C33B C 0.6573(18) 0.6270(9) 0.3536(6) 0.124(5) Uani 1 1 d . . . . .
H33B H 0.6715 0.5817 0.3907 0.149 Uiso 1 1 calc R U . . .
C34B C 0.5367(18) 0.6821(11) 0.3507(8) 0.140(6) Uani 1 1 d . . . . .
H34B H 0.4677 0.6731 0.3847 0.167 Uiso 1 1 calc R U . . .
C35B C 0.5210(15) 0.7504(10) 0.2968(8) 0.142(6) Uani 1 1 d . . . . .
H35B H 0.4415 0.7893 0.2947 0.170 Uiso 1 1 calc R U . . .
C36B C 0.6238(12) 0.7613(7) 0.2456(6) 0.104(4) Uani 1 1 d . . . . .
H36B H 0.6101 0.8086 0.2101 0.125 Uiso 1 1 calc R U . . .
C41B C 0.9971(11) 0.6873(5) 0.2025(5) 0.082(3) Uani 1 1 d . . . . .
C42B C 1.1139(12) 0.6483(6) 0.1671(6) 0.097(3) Uani 1 1 d . . . . .
H42B H 1.1115 0.6318 0.1289 0.116 Uiso 1 1 calc R U . . .
C43B C 1.2335(13) 0.6333(7) 0.1867(9) 0.124(5) Uani 1 1 d . . . . .
H43B H 1.3083 0.6069 0.1620 0.148 Uiso 1 1 calc R U . . .
C44B C 1.2402(16) 0.6578(8) 0.2430(10) 0.127(6) Uani 1 1 d . . . . .
H44B H 1.3195 0.6489 0.2558 0.153 Uiso 1 1 calc R U . . .
C45B C 1.1303(18) 0.6949(10) 0.2794(8) 0.131(5) Uani 1 1 d . . . . .
H45B H 1.1340 0.7107 0.3177 0.157 Uiso 1 1 calc R U . . .
C46B C 1.0124(13) 0.7091(7) 0.2593(6) 0.105(4) Uani 1 1 d . . . . .
H46B H 0.9388 0.7347 0.2853 0.126 Uiso 1 1 calc R U . . .


_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
Ru CT1 1.9654(7) . ?
Ru C1 2.056(7) . ?
Ru C23 2.216(8) . ?
Ru P2 2.2266(19) . ?
Ru C22 2.249(8) . ?
Ru C21 2.263(8) . ?
Ru P1 2.302(2) . ?
Ru C28 2.344(8) . ?
Ru C29 2.415(8) . ?
C1 C2 1.337(10) . ?
C2 C11 1.514(10) . ?
C2 P3 1.805(8) . ?
C11 C16 1.368(11) . ?
C11 C12 1.379(10) . ?
C12 C13 1.389(12) . ?
C13 C14 1.376(14) . ?
C14 C15 1.360(14) . ?
C15 C16 1.386(12) . ?
P3 C41 1.800(8) . ?
P3 C51 1.809(8) . ?
P3 C31 1.817(8) . ?
C31 C32 1.382(11) . ?
C31 C36 1.383(11) . ?
C32 C33 1.386(12) . ?
C33 C34 1.363(15) . ?
C34 C35 1.350(14) . ?
C35 C36 1.372(12) . ?
C41 C42 1.372(11) . ?
C41 C46 1.394(11) . ?
C42 C43 1.377(12) . ?
C43 C44 1.366(15) . ?
C44 C45 1.357(15) . ?
C45 C46 1.355(13) . ?
C51 C56 1.367(10) . ?
C51 C52 1.372(10) . ?
C52 C53 1.395(12) . ?
C53 C54 1.374(13) . ?
C54 C55 1.371(14) . ?
C55 C56 1.371(12) . ?
C21 C22 1.355(13) . ?
C21 C29 1.423(12) . ?
C22 C23 1.404(14) . ?
C23 C28 1.419(14) . ?
C24 C25 1.37(2) . ?
C24 C28 1.452(15) . ?
C25 C26 1.37(2) . ?
C26 C27 1.328(19) . ?
C27 C29 1.463(15) . ?
C28 C29 1.409(13) . ?
P1 C81 1.828(8) . ?
P1 C71 1.854(8) . ?
P1 C61 1.858(7) . ?
C61 C66 1.377(11) . ?
C61 C62 1.383(11) . ?
C62 C63 1.380(12) . ?
C63 C64 1.371(13) . ?
C64 C65 1.368(12) . ?
C65 C66 1.367(11) . ?
C71 C76 1.380(11) . ?
C71 C72 1.388(12) . ?
C72 C73 1.360(12) . ?
C73 C74 1.381(15) . ?
C74 C75 1.363(15) . ?
C75 C76 1.375(13) . ?
C81 C82 1.380(11) . ?
C81 C86 1.390(11) . ?
C82 C83 1.398(11) . ?
C83 C84 1.367(15) . ?
C84 C85 1.369(15) . ?
C85 C86 1.392(13) . ?
P2 O21 1.571(6) . ?
P2 O22 1.582(6) . ?
P2 O23 1.585(6) . ?
O21 C91 1.446(9) . ?
O22 C93 1.413(12) . ?
O23 C95 1.440(10) . ?
C91 C92 1.475(12) . ?
C93 C94 1.396(16) . ?
C95 C96 1.431(16) . ?
B C31B 1.620(14) . ?
B C41B 1.635(15) . ?
B C11B 1.654(13) . ?
B C21B 1.655(14) . ?
C11B C16B 1.381(13) . ?
C11B C12B 1.396(12) . ?
C12B C13B 1.378(13) . ?
C13B C14B 1.363(14) . ?
C14B C15B 1.339(15) . ?
C15B C16B 1.407(13) . ?
C21B C26B 1.374(12) . ?
C21B C22B 1.401(12) . ?
C22B C23B 1.364(13) . ?
C23B C24B 1.353(15) . ?
C24B C25B 1.362(14) . ?
C25B C26B 1.382(13) . ?
C31B C36B 1.378(14) . ?
C31B C32B 1.391(14) . ?
C32B C33B 1.408(17) . ?
C33B C34B 1.38(2) . ?
C34B C35B 1.374(19) . ?
C35B C36B 1.384(16) . ?
C41B C46B 1.403(14) . ?
C41B C42B 1.407(15) . ?
C42B C43B 1.398(15) . ?
C43B C44B 1.38(2) . ?
C44B C45B 1.36(2) . ?
C45B C46B 1.388(17) . ?

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
CT1 Ru C1 128.6(2) . . ?
CT1 Ru C23 32.3(3) . . ?
C1 Ru C23 107.1(4) . . ?
CT1 Ru P2 122.32(6) . . ?
C1 Ru P2 88.22(18) . . ?
C23 Ru P2 103.6(3) . . ?
CT1 Ru C22 31.9(3) . . ?
C1 Ru C22 97.7(3) . . ?
C23 Ru C22 36.7(4) . . ?
P2 Ru C22 139.7(3) . . ?
CT1 Ru C21 31.2(2) . . ?
C1 Ru C21 120.6(3) . . ?
C23 Ru C21 59.8(4) . . ?
P2 Ru C21 149.1(2) . . ?
C22 Ru C21 34.9(3) . . ?
CT1 Ru P1 126.46(6) . . ?
C1 Ru P1 86.5(2) . . ?
C23 Ru P1 158.6(3) . . ?
P2 Ru P1 93.16(7) . . ?
C22 Ru P1 126.8(3) . . ?
C21 Ru P1 99.1(3) . . ?
CT1 Ru C28 30.8(2) . . ?
C1 Ru C28 141.7(4) . . ?
C23 Ru C28 36.1(3) . . ?
P2 Ru C28 92.0(2) . . ?
C22 Ru C28 59.5(3) . . ?
C21 Ru C28 58.9(3) . . ?
P1 Ru C28 131.7(3) . . ?
CT1 Ru C29 29.8(2) . . ?
C1 Ru C29 154.9(3) . . ?
C23 Ru C29 58.8(4) . . ?
P2 Ru C29 114.4(2) . . ?
C22 Ru C29 58.2(3) . . ?
C21 Ru C29 35.2(3) . . ?
P1 Ru C29 102.2(3) . . ?
C28 Ru C29 34.4(3) . . ?
C2 C1 Ru 133.9(5) . . ?
C1 C2 C11 129.6(7) . . ?
C1 C2 P3 120.1(5) . . ?
C11 C2 P3 110.0(5) . . ?
C16 C11 C12 119.9(8) . . ?
C16 C11 C2 119.8(7) . . ?
C12 C11 C2 120.2(7) . . ?
C11 C12 C13 119.6(9) . . ?
C14 C13 C12 120.2(9) . . ?
C15 C14 C13 119.7(10) . . ?
C14 C15 C16 120.6(10) . . ?
C11 C16 C15 120.0(9) . . ?
C41 P3 C2 110.4(3) . . ?
C41 P3 C51 108.1(4) . . ?
C2 P3 C51 113.6(3) . . ?
C41 P3 C31 105.2(4) . . ?
C2 P3 C31 110.9(3) . . ?
C51 P3 C31 108.2(3) . . ?
C32 C31 C36 119.5(8) . . ?
C32 C31 P3 119.3(6) . . ?
C36 C31 P3 121.2(6) . . ?
C31 C32 C33 119.2(9) . . ?
C34 C33 C32 120.4(10) . . ?
C35 C34 C33 120.3(10) . . ?
C34 C35 C36 120.7(10) . . ?
C35 C36 C31 119.9(9) . . ?
C42 C41 C46 118.0(8) . . ?
C42 C41 P3 122.6(6) . . ?
C46 C41 P3 119.4(7) . . ?
C41 C42 C43 120.0(9) . . ?
C44 C43 C42 120.4(11) . . ?
C45 C44 C43 120.4(10) . . ?
C46 C45 C44 119.5(10) . . ?
C45 C46 C41 121.7(10) . . ?
C56 C51 C52 119.7(7) . . ?
C56 C51 P3 120.9(6) . . ?
C52 C51 P3 119.1(6) . . ?
C51 C52 C53 120.0(8) . . ?
C54 C53 C52 119.2(9) . . ?
C55 C54 C53 120.6(9) . . ?
C54 C55 C56 119.7(9) . . ?
C51 C56 C55 120.9(8) . . ?
C22 C21 C29 109.7(9) . . ?
C22 C21 Ru 72.0(5) . . ?
C29 C21 Ru 78.2(5) . . ?
C21 C22 C23 108.2(9) . . ?
C21 C22 Ru 73.1(5) . . ?
C23 C22 Ru 70.4(5) . . ?
C22 C23 C28 107.8(10) . . ?
C22 C23 Ru 72.9(5) . . ?
C28 C23 Ru 76.9(5) . . ?
C25 C24 C28 118.4(14) . . ?
C26 C25 C24 124.1(14) . . ?
C27 C26 C25 121.2(18) . . ?
C26 C27 C29 117.9(15) . . ?
C29 C28 C23 107.5(9) . . ?
C29 C28 C24 116.1(12) . . ?
C23 C28 C24 136.2(12) . . ?
C29 C28 Ru 75.5(5) . . ?
C23 C28 Ru 67.0(5) . . ?
C24 C28 Ru 127.4(6) . . ?
C28 C29 C21 106.2(9) . . ?
C28 C29 C27 122.2(10) . . ?
C21 C29 C27 131.4(12) . . ?
C28 C29 Ru 70.1(5) . . ?
C21 C29 Ru 66.5(5) . . ?
C27 C29 Ru 131.2(6) . . ?
C81 P1 C71 102.4(4) . . ?
C81 P1 C61 101.7(4) . . ?
C71 P1 C61 102.1(4) . . ?
C81 P1 Ru 114.9(3) . . ?
C71 P1 Ru 113.4(3) . . ?
C61 P1 Ru 120.0(3) . . ?
C66 C61 C62 116.9(7) . . ?
C66 C61 P1 120.2(6) . . ?
C62 C61 P1 122.9(6) . . ?
C63 C62 C61 120.9(9) . . ?
C64 C63 C62 120.6(9) . . ?
C65 C64 C63 119.3(9) . . ?
C66 C65 C64 119.6(9) . . ?
C65 C66 C61 122.8(8) . . ?
C76 C71 C72 119.4(8) . . ?
C76 C71 P1 122.5(7) . . ?
C72 C71 P1 118.1(6) . . ?
C73 C72 C71 120.5(10) . . ?
C72 C73 C74 120.1(11) . . ?
C75 C74 C73 119.5(10) . . ?
C74 C75 C76 121.2(10) . . ?
C75 C76 C71 119.2(10) . . ?
C82 C81 C86 117.1(8) . . ?
C82 C81 P1 119.8(6) . . ?
C86 C81 P1 123.1(7) . . ?
C81 C82 C83 121.7(9) . . ?
C84 C83 C82 119.7(10) . . ?
C83 C84 C85 120.2(9) . . ?
C84 C85 C86 119.7(10) . . ?
C81 C86 C85 121.6(10) . . ?
O21 P2 O22 103.0(3) . . ?
O21 P2 O23 107.3(3) . . ?
O22 P2 O23 98.3(3) . . ?
O21 P2 Ru 115.5(2) . . ?
O22 P2 Ru 118.6(2) . . ?
O23 P2 Ru 112.3(2) . . ?
C91 O21 P2 127.3(5) . . ?
C93 O22 P2 122.2(6) . . ?
C95 O23 P2 128.5(6) . . ?
O21 C91 C92 109.5(7) . . ?
C94 C93 O22 114.9(11) . . ?
C96 C95 O23 110.7(10) . . ?
C31B B C41B 109.9(8) . . ?
C31B B C11B 112.1(8) . . ?
C41B B C11B 107.7(8) . . ?
C31B B C21B 107.7(8) . . ?
C41B B C21B 112.0(8) . . ?
C11B B C21B 107.5(7) . . ?
C16B C11B C12B 115.1(9) . . ?
C16B C11B B 124.1(9) . . ?
C12B C11B B 120.8(8) . . ?
C13B C12B C11B 122.7(10) . . ?
C14B C13B C12B 119.7(10) . . ?
C15B C14B C13B 120.4(10) . . ?
C14B C15B C16B 119.8(11) . . ?
C11B C16B C15B 122.2(10) . . ?
C26B C21B C22B 113.1(8) . . ?
C26B C21B B 125.0(8) . . ?
C22B C21B B 121.7(8) . . ?
C23B C22B C21B 124.5(10) . . ?
C24B C23B C22B 120.2(10) . . ?
C23B C24B C25B 117.9(10) . . ?
C24B C25B C26B 121.5(10) . . ?
C21B C26B C25B 122.8(9) . . ?
C36B C31B C32B 113.9(11) . . ?
C36B C31B B 124.6(9) . . ?
C32B C31B B 120.9(10) . . ?
C31B C32B C33B 123.4(13) . . ?
C34B C33B C32B 119.3(14) . . ?
C35B C34B C33B 118.7(14) . . ?
C34B C35B C36B 119.8(15) . . ?
C31B C36B C35B 124.8(13) . . ?
C46B C41B C42B 113.5(11) . . ?
C46B C41B B 122.4(11) . . ?
C42B C41B B 124.0(10) . . ?
C43B C42B C41B 123.1(13) . . ?
C44B C43B C42B 119.7(15) . . ?
C45B C44B C43B 119.6(15) . . ?
C44B C45B C46B 119.9(16) . . ?
C45B C46B C41B 124.2(15) . . ?

_refine_diff_density_max         1.770
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.111

_shelxl_version_number           2014/6



# start Validation Reply Form
_vrf_PLAT027_13d_phosphonium     
;
PROBLEM: _diffrn_reflns_theta_full (too) Low ............ 64.00 Degree
RESPONSE: And also _diffrn_measured_fraction_theta_full Low ....... 0.943
Reflection intensities above 65 Degree were systematically weak, 
so we decided to do not use in refinement.
;
# end Validation Reply Form
