#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:00:54 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179358 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/55/4325520.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_4325520
loop_
_publ_author_name
'Mohan M. Bhadbhade'
'Leslie D. Field'
'Ryan Gilbert-Wilson'
'Ruth W. Guest'
'Paul Jensen'
_publ_section_title
;
 Ruthenium Hydride Complexes of the Hindered Phosphine Ligand
 Tris(3-diisopropylphosphinopropyl)phosphine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6220
_journal_page_last               6228
_journal_paper_doi               10.1021/ic200492w
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         '(C27 H63 P4 Ru), (C24 H20 B),0.5(C2 H6 O)'
_chemical_formula_sum            'C52 H86 B O P4 Ru'
_chemical_formula_weight         962.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.8920(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.4283(7)
_cell_length_b                   17.7729(6)
_cell_length_c                   18.1170(6)
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.233
_cell_measurement_theta_min      2.274
_cell_volume                     5087.6(3)
_computing_cell_refinement       'APEX2  '
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'APEX2  '
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker kappa APEXII CCD Area Detector'
_diffrn_measurement_method       'φ scans and ω scans with κ offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            60017
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    0.469
_exptl_absorpt_correction_T_max  0.9692
_exptl_absorpt_correction_T_min  0.8833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2001)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_description       'Square plates'
_exptl_crystal_F_000             2060
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         11057
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0208P)²+9.4450P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.1007
_reflns_number_gt                8606
_reflns_number_total             11057
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200492w_si_001_3.cif
_cod_data_source_block           fulldata
_cod_database_code               4325520
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Ru1 Ru 0.568325(15) 0.221232(13) 0.854347(15) 0.01956(7) Uani 1 1 d .
P1 P 0.42819(5) 0.20572(5) 0.79139(5) 0.0278(2) Uani 1 1 d .
P2 P 0.60268(5) 0.12856(4) 0.77326(5) 0.02205(18) Uani 1 1 d .
P3 P 0.57576(5) 0.33971(4) 0.78990(5) 0.02143(17) Uani 1 1 d .
P4 P 0.54074(5) 0.25192(5) 0.97189(5) 0.02618(19) Uani 1 1 d .
H1RU H 0.561(2) 0.1429(19) 0.8946(19) 0.034(9) Uiso 1 1 d .
H2RU H 0.665(4) 0.210(3) 0.913(3) 0.09(2) Uiso 1 1 d .
H3RU H 0.675(3) 0.239(2) 0.894(2) 0.042(13) Uiso 1 1 d .
C11 C 0.3928(2) 0.10752(19) 0.7748(2) 0.0382(9) Uani 1 1 d .
H11A H 0.3992 0.0833 0.8253 0.046 Uiso 1 1 calc R
H11B H 0.3317 0.1075 0.7475 0.046 Uiso 1 1 calc R
C12 C 0.4391(2) 0.0593(2) 0.7290(3) 0.0440(10) Uani 1 1 d .
H12B H 0.4106 0.0098 0.7187 0.053 Uiso 1 1 calc R
H12C H 0.4337 0.0839 0.6788 0.053 Uiso 1 1 calc R
C13 C 0.5329(2) 0.04638(18) 0.7683(2) 0.0349(8) Uani 1 1 d .
H13B H 0.5534 0.0055 0.7407 0.042 Uiso 1 1 calc R
H13C H 0.5386 0.0286 0.8212 0.042 Uiso 1 1 calc R
C14 C 0.7075(2) 0.08421(18) 0.8161(2) 0.0291(7) Uani 1 1 d .
H14 H 0.7103 0.0392 0.7837 0.035 Uiso 1 1 calc R
C15 C 0.7214(2) 0.0554(2) 0.8971(2) 0.0392(9) Uani 1 1 d .
H15B H 0.7708 0.0220 0.9100 0.059 Uiso 1 1 calc R
H15C H 0.6712 0.0276 0.9009 0.059 Uiso 1 1 calc R
H15D H 0.7312 0.0980 0.9328 0.059 Uiso 1 1 calc R
C16 C 0.7802(2) 0.1357(2) 0.8106(2) 0.0379(9) Uani 1 1 d .
H16B H 0.7810 0.1806 0.8423 0.057 Uiso 1 1 calc R
H16C H 0.7723 0.1509 0.7571 0.057 Uiso 1 1 calc R
H16D H 0.8341 0.1088 0.8289 0.057 Uiso 1 1 calc R
C17 C 0.5961(2) 0.13133(19) 0.6679(2) 0.0314(8) Uani 1 1 d .
H17 H 0.5342 0.1275 0.6415 0.038 Uiso 1 1 calc R
C18 C 0.6357(3) 0.0632(2) 0.6382(2) 0.0433(10) Uani 1 1 d .
H18A H 0.6183 0.0631 0.5820 0.065 Uiso 1 1 calc R
H18B H 0.6164 0.0167 0.6572 0.065 Uiso 1 1 calc R
H18C H 0.6975 0.0663 0.6567 0.065 Uiso 1 1 calc R
C19 C 0.6241(2) 0.20142(19) 0.6355(2) 0.0343(8) Uani 1 1 d .
H19A H 0.6856 0.2067 0.6552 0.051 Uiso 1 1 calc R
H19B H 0.5964 0.2453 0.6507 0.051 Uiso 1 1 calc R
H19C H 0.6086 0.1980 0.5793 0.051 Uiso 1 1 calc R
C21 C 0.3930(2) 0.24544(19) 0.6952(2) 0.0342(8) Uani 1 1 d .
H21A H 0.4247 0.2206 0.6626 0.041 Uiso 1 1 calc R
H21B H 0.3324 0.2333 0.6734 0.041 Uiso 1 1 calc R
C22 C 0.4042(2) 0.33075(19) 0.6904(2) 0.0329(8) Uani 1 1 d .
H22A H 0.3849 0.3551 0.7318 0.039 Uiso 1 1 calc R
H22B H 0.3675 0.3490 0.6408 0.039 Uiso 1 1 calc R
C23 C 0.49554(19) 0.35511(18) 0.69752(19) 0.0279(7) Uani 1 1 d .
H23B H 0.4948 0.4095 0.6857 0.034 Uiso 1 1 calc R
H23C H 0.5147 0.3285 0.6573 0.034 Uiso 1 1 calc R
C24 C 0.67812(18) 0.34815(17) 0.76384(18) 0.0236(7) Uani 1 1 d .
H24 H 0.6908 0.2960 0.7495 0.028 Uiso 1 1 calc R
C25 C 0.7521(2) 0.3685(2) 0.8328(2) 0.0320(8) Uani 1 1 d .
H25B H 0.8054 0.3629 0.8190 0.048 Uiso 1 1 calc R
H25C H 0.7522 0.3348 0.8757 0.048 Uiso 1 1 calc R
H25D H 0.7460 0.4206 0.8480 0.048 Uiso 1 1 calc R
C26 C 0.6782(2) 0.39641(19) 0.6938(2) 0.0327(8) Uani 1 1 d .
H26B H 0.6626 0.4482 0.7025 0.049 Uiso 1 1 calc R
H26C H 0.6373 0.3760 0.6483 0.049 Uiso 1 1 calc R
H26D H 0.7349 0.3959 0.6858 0.049 Uiso 1 1 calc R
C27 C 0.5682(2) 0.42917(17) 0.8415(2) 0.0284(7) Uani 1 1 d .
H27 H 0.6088 0.4247 0.8937 0.034 Uiso 1 1 calc R
C28 C 0.5898(2) 0.50269(18) 0.8067(2) 0.0417(9) Uani 1 1 d .
H28A H 0.5544 0.5075 0.7538 0.063 Uiso 1 1 calc R
H28B H 0.6496 0.5021 0.8071 0.063 Uiso 1 1 calc R
H28C H 0.5794 0.5454 0.8371 0.063 Uiso 1 1 calc R
C29 C 0.4797(2) 0.43772(19) 0.8536(2) 0.0351(8) Uani 1 1 d .
H29A H 0.4823 0.4731 0.8956 0.053 Uiso 1 1 calc R
H29B H 0.4600 0.3887 0.8664 0.053 Uiso 1 1 calc R
H29C H 0.4404 0.4568 0.8064 0.053 Uiso 1 1 calc R
C31 C 0.3480(2) 0.2430(2) 0.8342(2) 0.0369(9) Uani 1 1 d .
H31A H 0.3469 0.2984 0.8289 0.044 Uiso 1 1 calc R
H31B H 0.2920 0.2238 0.8046 0.044 Uiso 1 1 calc R
C32 C 0.3606(2) 0.2237(2) 0.9179(2) 0.0410(9) Uani 1 1 d .
H32B H 0.3743 0.1695 0.9254 0.049 Uiso 1 1 calc R
H32C H 0.3067 0.2324 0.9311 0.049 Uiso 1 1 calc R
C33 C 0.4304(2) 0.2689(2) 0.9730(2) 0.0377(9) Uani 1 1 d .
H33B H 0.4266 0.2594 1.0258 0.045 Uiso 1 1 calc R
H33C H 0.4181 0.3230 0.9622 0.045 Uiso 1 1 calc R
C34 C 0.5909(2) 0.33777(19) 1.0255(2) 0.0323(8) Uani 1 1 d .
H34 H 0.5604 0.3816 0.9958 0.039 Uiso 1 1 calc R
C35 C 0.6843(2) 0.3487(2) 1.0288(2) 0.0361(8) Uani 1 1 d .
H35B H 0.7010 0.4007 1.0434 0.054 Uiso 1 1 calc R
H35C H 0.6926 0.3381 0.9782 0.054 Uiso 1 1 calc R
H35D H 0.7191 0.3142 1.0668 0.054 Uiso 1 1 calc R
C36 C 0.5799(3) 0.3457(2) 1.1065(2) 0.0534(11) Uani 1 1 d .
H36B H 0.6130 0.3067 1.1398 0.080 Uiso 1 1 calc R
H36C H 0.5200 0.3401 1.1044 0.080 Uiso 1 1 calc R
H36D H 0.5999 0.3955 1.1271 0.080 Uiso 1 1 calc R
C37 C 0.5705(2) 0.1770(2) 1.0471(2) 0.0365(8) Uani 1 1 d .
H37 H 0.5571 0.1977 1.0938 0.044 Uiso 1 1 calc R
C38 C 0.6654(3) 0.1589(2) 1.0712(2) 0.0495(10) Uani 1 1 d .
H38A H 0.6771 0.1209 1.1120 0.074 Uiso 1 1 calc R
H38B H 0.6975 0.2047 1.0901 0.074 Uiso 1 1 calc R
H38C H 0.6822 0.1394 1.0269 0.074 Uiso 1 1 calc R
C39 C 0.5203(3) 0.1043(2) 1.0275(2) 0.0492(10) Uani 1 1 d .
H39A H 0.5312 0.0816 0.9819 0.074 Uiso 1 1 calc R
H39B H 0.4597 0.1152 1.0172 0.074 Uiso 1 1 calc R
H39C H 0.5374 0.0692 1.0707 0.074 Uiso 1 1 calc R
B1A B 0.4376(2) 0.7766(2) 0.6470(2) 0.0235(7) Uani 1 1 d .
C11A C 0.38810(19) 0.69590(17) 0.62527(19) 0.0249(7) Uani 1 1 d .
C12A C 0.3545(2) 0.67313(19) 0.5488(2) 0.0303(8) Uani 1 1 d .
H12A H 0.3650 0.7033 0.5091 0.036 Uiso 1 1 calc R
C13A C 0.3062(2) 0.6079(2) 0.5287(2) 0.0366(9) Uani 1 1 d .
H13A H 0.2845 0.5945 0.4762 0.044 Uiso 1 1 calc R
C14A C 0.2897(2) 0.5628(2) 0.5850(2) 0.0378(9) Uani 1 1 d .
H14A H 0.2575 0.5180 0.5718 0.045 Uiso 1 1 calc R
C15A C 0.3209(2) 0.5840(2) 0.6604(2) 0.0383(9) Uani 1 1 d .
H15A H 0.3097 0.5537 0.6997 0.046 Uiso 1 1 calc R
C16A C 0.3687(2) 0.64915(19) 0.6798(2) 0.0311(8) Uani 1 1 d .
H16A H 0.3889 0.6624 0.7325 0.037 Uiso 1 1 calc R
C21A C 0.51029(18) 0.77460(17) 0.73093(18) 0.0229(6) Uani 1 1 d .
C22A C 0.55590(19) 0.71036(18) 0.76143(19) 0.0270(7) Uani 1 1 d .
H22C H 0.5404 0.6637 0.7360 0.032 Uiso 1 1 calc R
C23A C 0.6233(2) 0.71189(19) 0.82781(19) 0.0303(7) Uani 1 1 d .
H23A H 0.6522 0.6666 0.8468 0.036 Uiso 1 1 calc R
C24A C 0.6485(2) 0.7787(2) 0.86611(19) 0.0314(8) Uani 1 1 d .
H24A H 0.6946 0.7800 0.9111 0.038 Uiso 1 1 calc R
C25A C 0.6049(2) 0.8434(2) 0.8374(2) 0.0332(8) Uani 1 1 d .
H25A H 0.6211 0.8900 0.8629 0.040 Uiso 1 1 calc R
C26A C 0.5378(2) 0.84078(18) 0.77189(19) 0.0280(7) Uani 1 1 d .
H26A H 0.5088 0.8863 0.7538 0.034 Uiso 1 1 calc R
C31A C 0.36314(19) 0.83875(18) 0.6454(2) 0.0278(7) Uani 1 1 d .
C32A C 0.3392(2) 0.86104(18) 0.7105(2) 0.0319(8) Uani 1 1 d .
H32A H 0.3677 0.8396 0.7586 0.038 Uiso 1 1 calc R
C33A C 0.2750(2) 0.91351(19) 0.7076(3) 0.0400(9) Uani 1 1 d .
H33A H 0.2613 0.9274 0.7534 0.048 Uiso 1 1 calc R
C34A C 0.2320(2) 0.9449(2) 0.6393(3) 0.0456(11) Uani 1 1 d .
H34A H 0.1895 0.9817 0.6375 0.055 Uiso 1 1 calc R
C35A C 0.2509(2) 0.9225(2) 0.5731(3) 0.0484(11) Uani 1 1 d .
H35A H 0.2200 0.9425 0.5250 0.058 Uiso 1 1 calc R
C36A C 0.3155(2) 0.8703(2) 0.5764(2) 0.0383(9) Uani 1 1 d .
H36A H 0.3274 0.8557 0.5300 0.046 Uiso 1 1 calc R
C41A C 0.49268(19) 0.79902(18) 0.58710(18) 0.0257(7) Uani 1 1 d .
C42A C 0.5053(2) 0.8737(2) 0.56714(19) 0.0299(7) Uani 1 1 d .
H42A H 0.4775 0.9130 0.5863 0.036 Uiso 1 1 calc R
C43A C 0.5568(2) 0.8925(2) 0.5205(2) 0.0363(8) Uani 1 1 d .
H43A H 0.5634 0.9437 0.5082 0.044 Uiso 1 1 calc R
C44A C 0.5984(2) 0.8369(2) 0.4920(2) 0.0376(9) Uani 1 1 d .
H44A H 0.6331 0.8494 0.4596 0.045 Uiso 1 1 calc R
C45A C 0.5889(2) 0.7625(2) 0.5112(2) 0.0387(9) Uani 1 1 d .
H45A H 0.6176 0.7237 0.4923 0.046 Uiso 1 1 calc R
C46A C 0.5373(2) 0.7449(2) 0.5581(2) 0.0315(8) Uani 1 1 d .
H46A H 0.5322 0.6936 0.5710 0.038 Uiso 1 1 calc R
C1E C 0.4873(7) 0.4714(7) 0.5332(7) 0.0718(17) Uani 0.50 1 d PU
C2E C 0.4767(7) 0.4710(7) 0.4752(7) 0.0772(18) Uani 0.50 1 d PU
O1E O 0.5092(4) 0.5301(4) 0.6001(4) 0.0705(16) Uani 0.50 1 d PU
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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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
P1 Ru1 P4 93.55(3) . .
P1 Ru1 P2 89.15(3) . .
P4 Ru1 P2 148.79(3) . .
P1 Ru1 P3 92.35(3) . .
P4 Ru1 P3 106.33(3) . .
P2 Ru1 P3 104.61(3) . .
P1 Ru1 H1RU 86.1(12) . .
P4 Ru1 H1RU 74.5(12) . .
P2 Ru1 H1RU 74.7(12) . .
P3 Ru1 H1RU 178.3(12) . .
P1 Ru1 H2RU 163(2) . .
P4 Ru1 H2RU 80.9(19) . .
P2 Ru1 H2RU 87.8(19) . .
P3 Ru1 H2RU 104(2) . .
H1RU Ru1 H2RU 77(2) . .
P1 Ru1 H3RU 173.9(15) . .
P4 Ru1 H3RU 90.2(14) . .
P2 Ru1 H3RU 90.1(14) . .
P3 Ru1 H3RU 82.0(15) . .
H1RU Ru1 H3RU 99.5(19) . .
H2RU Ru1 H3RU 22(2) . .
C21 P1 C31 100.91(17) . .
C21 P1 C11 102.02(18) . .
C31 P1 C11 100.42(16) . .
C21 P1 Ru1 116.24(11) . .
C31 P1 Ru1 119.27(13) . .
C11 P1 Ru1 115.21(12) . .
C13 P2 C14 100.18(15) . .
C13 P2 C17 96.24(17) . .
C14 P2 C17 102.90(15) . .
C13 P2 Ru1 109.27(12) . .
C14 P2 Ru1 112.69(11) . .
C17 P2 Ru1 130.65(11) . .
C23 P3 C27 101.49(15) . .
C23 P3 C24 103.13(14) . .
C27 P3 C24 104.23(14) . .
C23 P3 Ru1 116.58(11) . .
C27 P3 Ru1 118.62(11) . .
C24 P3 Ru1 110.96(10) . .
C33 P4 C37 99.82(17) . .
C33 P4 C34 98.89(16) . .
C37 P4 C34 102.21(17) . .
C33 P4 Ru1 118.71(13) . .
C37 P4 Ru1 114.59(12) . .
C34 P4 Ru1 119.36(11) . .
C12 C11 P1 115.9(2) . .
C12 C11 H11A 108.3 . .
P1 C11 H11A 108.3 . .
C12 C11 H11B 108.3 . .
P1 C11 H11B 108.3 . .
H11A C11 H11B 107.4 . .
C13 C12 C11 114.8(3) . .
C13 C12 H12B 108.6 . .
C11 C12 H12B 108.6 . .
C13 C12 H12C 108.6 . .
C11 C12 H12C 108.6 . .
H12B C12 H12C 107.5 . .
C12 C13 P2 115.9(2) . .
C12 C13 H13B 108.3 . .
P2 C13 H13B 108.3 . .
C12 C13 H13C 108.3 . .
P2 C13 H13C 108.3 . .
H13B C13 H13C 107.4 . .
C15 C14 C16 110.7(3) . .
C15 C14 P2 115.1(2) . .
C16 C14 P2 111.7(2) . .
C15 C14 H14 106.2 . .
C16 C14 H14 106.2 . .
P2 C14 H14 106.2 . .
C14 C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14 C15 H15D 109.5 . .
H15B C15 H15D 109.5 . .
H15C C15 H15D 109.5 . .
C14 C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C14 C16 H16D 109.5 . .
H16B C16 H16D 109.5 . .
H16C C16 H16D 109.5 . .
C19 C17 C18 108.2(3) . .
C19 C17 P2 118.6(2) . .
C18 C17 P2 114.9(2) . .
C19 C17 H17 104.5 . .
C18 C17 H17 104.5 . .
P2 C17 H17 104.5 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C22 C21 P1 115.2(3) . .
C22 C21 H21A 108.5 . .
P1 C21 H21A 108.5 . .
C22 C21 H21B 108.5 . .
P1 C21 H21B 108.5 . .
H21A C21 H21B 107.5 . .
C21 C22 C23 113.8(3) . .
C21 C22 H22A 108.8 . .
C23 C22 H22A 108.8 . .
C21 C22 H22B 108.8 . .
C23 C22 H22B 108.8 . .
H22A C22 H22B 107.7 . .
C22 C23 P3 118.3(2) . .
C22 C23 H23B 107.7 . .
P3 C23 H23B 107.7 . .
C22 C23 H23C 107.7 . .
P3 C23 H23C 107.7 . .
H23B C23 H23C 107.1 . .
C25 C24 C26 111.3(3) . .
C25 C24 P3 112.4(2) . .
C26 C24 P3 117.3(2) . .
C25 C24 H24 104.8 . .
C26 C24 H24 104.8 . .
P3 C24 H24 104.8 . .
C24 C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C24 C25 H25D 109.5 . .
H25B C25 H25D 109.5 . .
H25C C25 H25D 109.5 . .
C24 C26 H26B 109.5 . .
C24 C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C24 C26 H26D 109.5 . .
H26B C26 H26D 109.5 . .
H26C C26 H26D 109.5 . .
C28 C27 C29 108.0(3) . .
C28 C27 P3 117.7(2) . .
C29 C27 P3 110.6(2) . .
C28 C27 H27 106.7 . .
C29 C27 H27 106.7 . .
P3 C27 H27 106.7 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C32 C31 P1 115.3(2) . .
C32 C31 H31A 108.5 . .
P1 C31 H31A 108.5 . .
C32 C31 H31B 108.5 . .
P1 C31 H31B 108.5 . .
H31A C31 H31B 107.5 . .
C31 C32 C33 114.0(3) . .
C31 C32 H32B 108.7 . .
C33 C32 H32B 108.7 . .
C31 C32 H32C 108.7 . .
C33 C32 H32C 108.7 . .
H32B C32 H32C 107.6 . .
C32 C33 P4 118.1(2) . .
C32 C33 H33B 107.8 . .
P4 C33 H33B 107.8 . .
C32 C33 H33C 107.8 . .
P4 C33 H33C 107.8 . .
H33B C33 H33C 107.1 . .
C35 C34 C36 109.3(3) . .
C35 C34 P4 114.6(2) . .
C36 C34 P4 114.9(3) . .
C35 C34 H34 105.7 . .
C36 C34 H34 105.7 . .
P4 C34 H34 105.7 . .
C34 C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C34 C35 H35D 109.5 . .
H35B C35 H35D 109.5 . .
H35C C35 H35D 109.5 . .
C34 C36 H36B 109.5 . .
C34 C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C34 C36 H36D 109.5 . .
H36B C36 H36D 109.5 . .
H36C C36 H36D 109.5 . .
C39 C37 C38 109.4(3) . .
C39 C37 P4 114.6(3) . .
C38 C37 P4 113.5(3) . .
C39 C37 H37 106.2 . .
C38 C37 H37 106.2 . .
P4 C37 H37 106.2 . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C41A B1A C11A 112.3(3) . .
C41A B1A C31A 111.5(3) . .
C11A B1A C31A 105.4(2) . .
C41A B1A C21A 102.9(2) . .
C11A B1A C21A 112.8(3) . .
C31A B1A C21A 112.1(3) . .
C16A C11A C12A 115.1(3) . .
C16A C11A B1A 123.0(3) . .
C12A C11A B1A 121.6(3) . .
C13A C12A C11A 122.6(3) . .
C13A C12A H12A 118.7 . .
C11A C12A H12A 118.7 . .
C14A C13A C12A 120.1(3) . .
C14A C13A H13A 119.9 . .
C12A C13A H13A 119.9 . .
C15A C14A C13A 118.7(3) . .
C15A C14A H14A 120.6 . .
C13A C14A H14A 120.6 . .
C14A C15A C16A 120.8(3) . .
C14A C15A H15A 119.6 . .
C16A C15A H15A 119.6 . .
C15A C16A C11A 122.7(3) . .
C15A C16A H16A 118.6 . .
C11A C16A H16A 118.6 . .
C22A C21A C26A 114.7(3) . .
C22A C21A B1A 123.7(3) . .
C26A C21A B1A 121.1(3) . .
C21A C22A C23A 122.7(3) . .
C21A C22A H22C 118.7 . .
C23A C22A H22C 118.7 . .
C24A C23A C22A 120.6(3) . .
C24A C23A H23A 119.7 . .
C22A C23A H23A 119.7 . .
C25A C24A C23A 118.4(3) . .
C25A C24A H24A 120.8 . .
C23A C24A H24A 120.8 . .
C24A C25A C26A 120.4(3) . .
C24A C25A H25A 119.8 . .
C26A C25A H25A 119.8 . .
C25A C26A C21A 123.3(3) . .
C25A C26A H26A 118.3 . .
C21A C26A H26A 118.3 . .
C36A C31A C32A 114.9(3) . .
C36A C31A B1A 121.2(3) . .
C32A C31A B1A 123.8(3) . .
C33A C32A C31A 122.8(4) . .
C33A C32A H32A 118.6 . .
C31A C32A H32A 118.6 . .
C34A C33A C32A 120.3(4) . .
C34A C33A H33A 119.9 . .
C32A C33A H33A 119.9 . .
C33A C34A C35A 119.1(3) . .
C33A C34A H34A 120.4 . .
C35A C34A H34A 120.4 . .
C34A C35A C36A 120.2(4) . .
C34A C35A H35A 119.9 . .
C36A C35A H35A 119.9 . .
C35A C36A C31A 122.6(4) . .
C35A C36A H36A 118.7 . .
C31A C36A H36A 118.7 . .
C46A C41A C42A 115.1(3) . .
C46A C41A B1A 121.5(3) . .
C42A C41A B1A 123.1(3) . .
C43A C42A C41A 122.6(3) . .
C43A C42A H42A 118.7 . .
C41A C42A H42A 118.7 . .
C44A C43A C42A 120.1(3) . .
C44A C43A H43A 119.9 . .
C42A C43A H43A 119.9 . .
C43A C44A C45A 119.3(3) . .
C43A C44A H44A 120.4 . .
C45A C44A H44A 120.4 . .
C44A C45A C46A 119.8(3) . .
C44A C45A H45A 120.1 . .
C46A C45A H45A 120.1 . .
C45A C46A C41A 123.0(3) . .
C45A C46A H46A 118.5 . .
C41A C46A H46A 118.5 . .
C2E C1E C2E 80.1(15) . 3_666
C2E C1E O1E 138.1(15) . .
C2E C1E O1E 61.2(9) 3_666 .
C2E C1E C1E 44.2(10) . 3_666
C2E C1E C1E 35.9(7) 3_666 3_666
O1E C1E C1E 95.8(11) . 3_666
C1E C2E C1E 99.9(15) . 3_666
C1E C2E C2E 55.9(10) . 3_666
C1E C2E C2E 44.0(8) 3_666 3_666
C1E C2E O1E 161.7(13) . 3_666
C1E C2E O1E 71.5(11) 3_666 3_666
C2E C2E O1E 113.7(15) 3_666 3_666
C2E O1E C1E 47.4(6) 3_666 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 P1 2.2889(9) .
Ru1 P4 2.3592(9) .
Ru1 P2 2.3755(8) .
Ru1 P3 2.4270(8) .
Ru1 H1RU 1.59(3) .
Ru1 H2RU 1.66(6) .
Ru1 H3RU 1.73(4) .
P1 C21 1.822(4) .
P1 C31 1.825(3) .
P1 C11 1.838(3) .
P2 C13 1.843(3) .
P2 C14 1.860(3) .
P2 C17 1.884(4) .
P3 C23 1.845(3) .
P3 C27 1.866(3) .
P3 C24 1.873(3) .
P4 C33 1.843(3) .
P4 C37 1.872(4) .
P4 C34 1.874(3) .
C11 C12 1.532(5) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.529(5) .
C12 H12B 0.9900 .
C12 H12C 0.9900 .
C13 H13B 0.9900 .
C13 H13C 0.9900 .
C14 C15 1.511(5) .
C14 C16 1.530(5) .
C14 H14 1.0000 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C15 H15D 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C16 H16D 0.9800 .
C17 C19 1.502(5) .
C17 C18 1.539(5) .
C17 H17 1.0000 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C21 C22 1.532(5) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.533(4) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 H23B 0.9900 .
C23 H23C 0.9900 .
C24 C25 1.529(4) .
C24 C26 1.532(4) .
C24 H24 1.0000 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C25 H25D 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C26 H26D 0.9800 .
C27 C28 1.534(4) .
C27 C29 1.536(4) .
C27 H27 1.0000 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C31 C32 1.514(5) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.527(5) .
C32 H32B 0.9900 .
C32 H32C 0.9900 .
C33 H33B 0.9900 .
C33 H33C 0.9900 .
C34 C35 1.532(5) .
C34 C36 1.532(5) .
C34 H34 1.0000 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C35 H35D 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C36 H36D 0.9800 .
C37 C39 1.522(5) .
C37 C38 1.532(5) .
C37 H37 1.0000 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
B1A C41A 1.641(5) .
B1A C11A 1.643(5) .
B1A C31A 1.643(5) .
B1A C21A 1.656(5) .
C11A C16A 1.394(5) .
C11A C12A 1.404(5) .
C12A C13A 1.396(5) .
C12A H12A 0.9500 .
C13A C14A 1.380(5) .
C13A H13A 0.9500 .
C14A C15A 1.374(5) .
C14A H14A 0.9500 .
C15A C16A 1.389(5) .
C15A H15A 0.9500 .
C16A H16A 0.9500 .
C21A C22A 1.394(4) .
C21A C26A 1.398(4) .
C22A C23A 1.394(4) .
C22A H22C 0.9500 .
C23A C24A 1.380(5) .
C23A H23A 0.9500 .
C24A C25A 1.379(5) .
C24A H24A 0.9500 .
C25A C26A 1.383(5) .
C25A H25A 0.9500 .
C26A H26A 0.9500 .
C31A C36A 1.398(5) .
C31A C32A 1.398(5) .
C32A C33A 1.398(5) .
C32A H32A 0.9500 .
C33A C34A 1.365(6) .
C33A H33A 0.9500 .
C34A C35A 1.379(6) .
C34A H34A 0.9500 .
C35A C36A 1.397(5) .
C35A H35A 0.9500 .
C36A H36A 0.9500 .
C41A C46A 1.397(5) .
C41A C42A 1.406(5) .
C42A C43A 1.391(5) .
C42A H42A 0.9500 .
C43A C44A 1.379(5) .
C43A H43A 0.9500 .
C44A C45A 1.386(5) .
C44A H44A 0.9500 .
C45A C46A 1.391(5) .
C45A H45A 0.9500 .
C46A H46A 0.9500 .
C1E C2E 1.018(13) .
C1E C2E 1.213(14) 3_666
C1E O1E 1.563(15) .
C1E C1E 1.71(2) 3_666
C2E C1E 1.213(14) 3_666
C2E C2E 1.44(2) 3_666
C2E O1E 1.445(14) 3_666
O1E C2E 1.445(14) 3_666
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_4
P4 Ru1 P1 C21 137.29(14) . .
P2 Ru1 P1 C21 -73.83(14) . .
P3 Ru1 P1 C21 30.76(14) . .
P4 Ru1 P1 C31 16.08(14) . .
P2 Ru1 P1 C31 164.96(14) . .
P3 Ru1 P1 C31 -90.45(14) . .
P4 Ru1 P1 C11 -103.45(15) . .
P2 Ru1 P1 C11 45.43(15) . .
P3 Ru1 P1 C11 150.02(15) . .
P1 Ru1 P2 C13 -47.16(13) . .
P4 Ru1 P2 C13 48.31(14) . .
P3 Ru1 P2 C13 -139.37(13) . .
P1 Ru1 P2 C14 -157.60(12) . .
P4 Ru1 P2 C14 -62.13(13) . .
P3 Ru1 P2 C14 110.19(12) . .
P1 Ru1 P2 C17 69.71(15) . .
P4 Ru1 P2 C17 165.18(15) . .
P3 Ru1 P2 C17 -22.50(15) . .
P1 Ru1 P3 C23 -22.82(12) . .
P4 Ru1 P3 C23 -117.22(12) . .
P2 Ru1 P3 C23 66.92(12) . .
P1 Ru1 P3 C27 98.97(12) . .
P4 Ru1 P3 C27 4.57(13) . .
P2 Ru1 P3 C27 -171.29(12) . .
P1 Ru1 P3 C24 -140.44(11) . .
P4 Ru1 P3 C24 125.16(11) . .
P2 Ru1 P3 C24 -50.71(11) . .
P1 Ru1 P4 C33 -9.84(14) . .
P2 Ru1 P4 C33 -104.08(14) . .
P3 Ru1 P4 C33 83.66(14) . .
P1 Ru1 P4 C37 107.85(14) . .
P2 Ru1 P4 C37 13.61(15) . .
P3 Ru1 P4 C37 -158.65(13) . .
P1 Ru1 P4 C34 -130.53(14) . .
P2 Ru1 P4 C34 135.23(14) . .
P3 Ru1 P4 C34 -37.03(14) . .
C21 P1 C11 C12 68.7(3) . .
C31 P1 C11 C12 172.4(3) . .
Ru1 P1 C11 C12 -58.1(3) . .
P1 C11 C12 C13 64.6(4) . .
C11 C12 C13 P2 -71.5(4) . .
C14 P2 C13 C12 -175.1(3) . .
C17 P2 C13 C12 -70.8(3) . .
Ru1 P2 C13 C12 66.3(3) . .
C13 P2 C14 C15 -65.5(3) . .
C17 P2 C14 C15 -164.4(3) . .
Ru1 P2 C14 C15 50.5(3) . .
C13 P2 C14 C16 167.2(3) . .
C17 P2 C14 C16 68.3(3) . .
Ru1 P2 C14 C16 -76.8(3) . .
C13 P2 C17 C19 164.0(3) . .
C14 P2 C17 C19 -94.0(3) . .
Ru1 P2 C17 C19 41.9(3) . .
C13 P2 C17 C18 -65.8(3) . .
C14 P2 C17 C18 36.2(3) . .
Ru1 P2 C17 C18 172.1(2) . .
C31 P1 C21 C22 70.0(3) . .
C11 P1 C21 C22 173.2(2) . .
Ru1 P1 C21 C22 -60.6(3) . .
P1 C21 C22 C23 76.8(4) . .
C21 C22 C23 P3 -66.4(4) . .
C27 P3 C23 C22 -89.3(3) . .
C24 P3 C23 C22 162.9(3) . .
Ru1 P3 C23 C22 41.1(3) . .
C23 P3 C24 C25 157.2(2) . .
C27 P3 C24 C25 51.6(3) . .
Ru1 P3 C24 C25 -77.2(2) . .
C23 P3 C24 C26 26.3(3) . .
C27 P3 C24 C26 -79.4(3) . .
Ru1 P3 C24 C26 151.9(2) . .
C23 P3 C27 C28 -62.3(3) . .
C24 P3 C27 C28 44.6(3) . .
Ru1 P3 C27 C28 168.6(2) . .
C23 P3 C27 C29 62.4(3) . .
C24 P3 C27 C29 169.3(2) . .
Ru1 P3 C27 C29 -66.7(3) . .
C21 P1 C31 C32 -177.0(3) . .
C11 P1 C31 C32 78.4(3) . .
Ru1 P1 C31 C32 -48.4(3) . .
P1 C31 C32 C33 75.6(4) . .
C31 C32 C33 P4 -68.0(4) . .
C37 P4 C33 C32 -91.4(3) . .
C34 P4 C33 C32 164.5(3) . .
Ru1 P4 C33 C32 33.9(3) . .
C33 P4 C34 C35 -173.4(3) . .
C37 P4 C34 C35 84.4(3) . .
Ru1 P4 C34 C35 -43.2(3) . .
C33 P4 C34 C36 58.8(3) . .
C37 P4 C34 C36 -43.4(3) . .
Ru1 P4 C34 C36 -171.0(2) . .
C33 P4 C37 C39 63.4(3) . .
C34 P4 C37 C39 164.8(3) . .
Ru1 P4 C37 C39 -64.6(3) . .
C33 P4 C37 C38 -169.9(3) . .
C34 P4 C37 C38 -68.4(3) . .
Ru1 P4 C37 C38 62.2(3) . .
C41A B1A C11A C16A 151.6(3) . .
C31A B1A C11A C16A -86.8(4) . .
C21A B1A C11A C16A 35.8(4) . .
C41A B1A C11A C12A -35.3(4) . .
C31A B1A C11A C12A 86.3(3) . .
C21A B1A C11A C12A -151.1(3) . .
C16A C11A C12A C13A -1.0(5) . .
B1A C11A C12A C13A -174.6(3) . .
C11A C12A C13A C14A 0.0(5) . .
C12A C13A C14A C15A 0.8(5) . .
C13A C14A C15A C16A -0.5(5) . .
C14A C15A C16A C11A -0.5(5) . .
C12A C11A C16A C15A 1.2(5) . .
B1A C11A C16A C15A 174.7(3) . .
C41A B1A C21A C22A -90.3(3) . .
C11A B1A C21A C22A 31.0(4) . .
C31A B1A C21A C22A 149.7(3) . .
C41A B1A C21A C26A 81.4(3) . .
C11A B1A C21A C26A -157.4(3) . .
C31A B1A C21A C26A -38.6(4) . .
C26A C21A C22A C23A 0.4(5) . .
B1A C21A C22A C23A 172.5(3) . .
C21A C22A C23A C24A -0.7(5) . .
C22A C23A C24A C25A 0.5(5) . .
C23A C24A C25A C26A 0.0(5) . .
C24A C25A C26A C21A -0.4(5) . .
C22A C21A C26A C25A 0.2(5) . .
B1A C21A C26A C25A -172.2(3) . .
C41A B1A C31A C36A 40.6(4) . .
C11A B1A C31A C36A -81.5(4) . .
C21A B1A C31A C36A 155.4(3) . .
C41A B1A C31A C32A -143.1(3) . .
C11A B1A C31A C32A 94.8(3) . .
C21A B1A C31A C32A -28.2(4) . .
C36A C31A C32A C33A -2.8(5) . .
B1A C31A C32A C33A -179.4(3) . .
C31A C32A C33A C34A 0.7(5) . .
C32A C33A C34A C35A 1.9(5) . .
C33A C34A C35A C36A -2.3(6) . .
C34A C35A C36A C31A 0.1(6) . .
C32A C31A C36A C35A 2.4(5) . .
B1A C31A C36A C35A 179.1(3) . .
C11A B1A C41A C46A -38.9(4) . .
C31A B1A C41A C46A -157.0(3) . .
C21A B1A C41A C46A 82.6(3) . .
C11A B1A C41A C42A 147.5(3) . .
C31A B1A C41A C42A 29.4(4) . .
C21A B1A C41A C42A -91.0(3) . .
C46A C41A C42A C43A 1.5(5) . .
B1A C41A C42A C43A 175.4(3) . .
C41A C42A C43A C44A -0.3(5) . .
C42A C43A C44A C45A -0.7(5) . .
C43A C44A C45A C46A 0.5(5) . .
C44A C45A C46A C41A 0.7(5) . .
C42A C41A C46A C45A -1.7(5) . .
B1A C41A C46A C45A -175.7(3) . .
C2E C1E C2E C1E 0.000(2) 3_666 3_666
O1E C1E C2E C1E 22.1(17) . 3_666
O1E C1E C2E C2E 22.1(17) . 3_666
C1E C1E C2E C2E 0.000(3) 3_666 3_666
C2E C1E C2E O1E 60(5) 3_666 3_666
O1E C1E C2E O1E 82(5) . 3_666
C1E C1E C2E O1E 60(5) 3_666 3_666
C2E C1E O1E C2E -25.0(19) . 3_666
C1E C1E O1E C2E -9.7(7) 3_666 3_666
