
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge
# Structural Database, then it will include bibliographic, chemical,
# crystal, experimental, refinement or atomic coordinate data resulting
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_CSD_CIF_GAJXOH
_audit_creation_date 2016-01-28
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD GAJXOH
_database_code_depnum_ccdc_archive 'CCDC 1417881'
_chemical_formula_sum 'C39 H66 N2 P2 Ru1'
_chemical_formula_moiety
;
C39 H66 N2 P2 Ru1
;
_journal_coden_Cambridge 579
_journal_volume 35
_journal_year 2016
_journal_page_first 100
_journal_name_full 'Organometallics '
loop_
_publ_author_name
"T.J.Morsing"
"A.Reinholdt"
"S.P.A.Sauer"
"J.Bendix"
_chemical_name_systematic
;
carbide-bis(cyano)-bis(tricyclohexylphosphine)-ruthenium
;
_cell_volume   3921.022
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.23
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 122
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0338
_refine_ls_wR_factor_gt 0.0338
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 13.9870(8)
_cell_length_b 14.9950(9)
_cell_length_c 20.2280(11)
_cell_angle_alpha 90
_cell_angle_beta 112.449(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
P 1.05
Ru 1.46
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ru1 Ru 0.197121(17) 0.064706(15) 0.185912(12)
P1 P 0.07961(5) -0.05192(5) 0.18961(4)
C1 C 0.2557(2) 0.3003(2) 0.10937(15)
H1 H 0.31940 0.29720 0.10100
H2 H 0.21140 0.25180 0.08340
C2 C 0.3137(2) -0.0293(2) 0.20792(18)
C3 C 0.4137(2) 0.1209(2) 0.11924(18)
H3 H 0.36530 0.07150 0.10870
H4 H 0.38010 0.16980 0.08740
C4 C 0.1012(2) -0.15727(19) 0.14901(15)
H5 H 0.17640 -0.16200 0.16380
C5 C -0.2436(2) -0.0459(2) 0.12658(17)
H6 H -0.29330 -0.09160 0.12540
H7 H -0.24400 -0.00080 0.16090
C6 C 0.2803(2) 0.28931(19) 0.18986(15)
H8 H 0.21340 0.29290 0.19490
C7 C -0.0881(2) 0.0268(2) 0.07625(16)
H9 H -0.03910 0.07350 0.07810
H10 H -0.08620 -0.01750 0.04190
C8 C -0.2752(2) -0.0037(2) 0.05287(17)
H11 H -0.34270 0.02380 0.03970
H12 H -0.28020 -0.04950 0.01790
C9 C 0.0635(3) -0.0147(2) 0.32334(16)
H13 H 0.10220 0.04020 0.32800
H14 H -0.00920 -0.00160 0.29720
C10 C 0.4422(2) 0.1504(2) 0.19703(17)
H15 H 0.47610 0.09870 0.22620
C11 C 0.0680(3) -0.2437(2) 0.17438(18)
H16 H 0.10080 -0.24760 0.22610
H17 H -0.00630 -0.24330 0.16130
C12 C 0.1912(3) -0.0764(2) 0.43968(16)
H18 H 0.23440 -0.02350 0.44940
H19 H 0.19740 -0.10220 0.48510
C13 C 0.0536(3) -0.3194(2) 0.05994(18)
H20 H 0.07620 -0.37080 0.04060
H21 H -0.02130 -0.32070 0.04250
C14 C 0.0983(3) -0.3242(2) 0.14081(17)
H22 H 0.17310 -0.32750 0.15780
H23 H 0.07390 -0.37810 0.15590
C15 C -0.1360(2) -0.0872(2) 0.15044(17)
H24 H -0.13660 -0.13550 0.11840
H25 H -0.11650 -0.11170 0.19820
C16 C 0.2642(3) 0.4671(2) 0.12372(19)
H26 H 0.32900 0.47130 0.11680
H27 H 0.22610 0.52200 0.10650
C17 C 0.2136(3) -0.1065(2) 0.32484(16)
H28 H 0.23660 -0.15050 0.29900
H29 H 0.25540 -0.05330 0.33030
C18 C 0.2282(3) -0.1430(3) 0.39842(17)
H30 H 0.18980 -0.19820 0.39300
H31 H 0.30090 -0.15600 0.42490
C19 C 0.0585(3) -0.1526(2) 0.06726(16)
H32 H -0.01630 -0.14760 0.04920
H33 H 0.08530 -0.09970 0.05260
C20 C 0.3046(3) 0.1991(2) 0.35109(16)
H34 H 0.25970 0.14730 0.34010
H35 H 0.26290 0.25060 0.32850
C21 C 0.5242(2) 0.2240(2) 0.2174(2)
H36 H 0.49520 0.27730 0.18990
H37 H 0.54460 0.23840 0.26770
C22 C 0.4578(3) 0.1065(2) 0.35786(18)
H38 H 0.41770 0.05190 0.34640
H39 H 0.51340 0.10090 0.34060
C23 C 0.3429(3) 0.3686(2) 0.23181(17)
H40 H 0.41010 0.36940 0.22820
H41 H 0.35380 0.36250 0.28190
C24 C 0.2861(3) 0.4559(2) 0.20256(19)
H42 H 0.22140 0.45670 0.20970
H43 H 0.32780 0.50550 0.22890
C25 C 0.2020(3) 0.3890(2) 0.08133(18)
H44 H 0.19230 0.39570 0.03150
H45 H 0.13430 0.38900 0.08410
C26 C 0.0794(3) -0.0505(2) 0.39763(16)
H46 H 0.05890 -0.00530 0.42390
H47 H 0.03560 -0.10230 0.39260
C27 C -0.1967(2) 0.0664(2) 0.05222(17)
H48 H -0.19670 0.11500 0.08380
H49 H -0.21660 0.09030 0.00430
C28 C 0.0880(3) -0.2351(2) 0.03482(19)
H50 H 0.05610 -0.23180 -0.01690
H51 H 0.16250 -0.23650 0.04840
C29 C 0.6189(3) 0.1946(2) 0.2033(2)
H52 H 0.66830 0.24320 0.21460
H53 H 0.65160 0.14480 0.23430
C30 C 0.5097(3) 0.0924(2) 0.1062(2)
H54 H 0.49030 0.07710 0.05620
H55 H 0.53940 0.03980 0.13450
C31 C 0.5904(3) 0.1671(3) 0.1263(2)
H56 H 0.65170 0.14680 0.11940
H57 H 0.56280 0.21810 0.09530
C32 C 0.5033(3) 0.1202(3) 0.43877(19)
H58 H 0.54420 0.06830 0.46140
H59 H 0.54910 0.17140 0.45010
C33 C 0.3513(3) 0.2132(3) 0.43232(18)
H60 H 0.39140 0.26780 0.44340
H61 H 0.29620 0.21890 0.45000
C34 C 0.4206(3) 0.1347(3) 0.46911(19)
H62 H 0.45320 0.14630 0.52010
H63 H 0.37900 0.08120 0.46240
P2 P 0.33107(6) 0.17633(5) 0.22192(4)
C35 C -0.0570(2) -0.01642(19) 0.15021(15)
H64 H -0.06300 0.03120 0.18160
C36 C 0.0962(2) 0.1576(2) 0.19960(16)
N1 N 0.0412(2) 0.21018(19) 0.20565(16)
C37 C 0.0999(2) -0.08391(18) 0.28216(15)
H65 H 0.05990 -0.13840 0.27940
N2 N 0.3795(2) -0.0789(2) 0.2192(2)
C38 C 0.3882(2) 0.1858(2) 0.32066(16)
H66 H 0.43180 0.23930 0.33240
C39 C 0.1634(2) 0.0729(2) 0.09928(16)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ru1 P1 2.421 1_555 1_555
P1 C4 1.858 1_555 1_555
C1 H1 0.969 1_555 1_555
H2 C1 0.970 1_555 1_555
C2 Ru1 2.071 1_555 1_555
C3 H3 0.971 1_555 1_555
H4 C3 0.971 1_555 1_555
C4 H5 0.980 1_555 1_555
C5 H6 0.970 1_555 1_555
H7 C5 0.971 1_555 1_555
C6 C1 1.539 1_555 1_555
H8 C6 0.981 1_555 1_555
C7 H9 0.971 1_555 1_555
H10 C7 0.969 1_555 1_555
C8 C5 1.522 1_555 1_555
H11 C8 0.970 1_555 1_555
H12 C8 0.969 1_555 1_555
C9 H13 0.970 1_555 1_555
H14 C9 0.970 1_555 1_555
C10 C3 1.533 1_555 1_555
H15 C10 0.980 1_555 1_555
C11 C4 1.530 1_555 1_555
H16 C11 0.970 1_555 1_555
H17 C11 0.970 1_555 1_555
C12 H18 0.971 1_555 1_555
H19 C12 0.970 1_555 1_555
C13 H20 0.970 1_555 1_555
H21 C13 0.970 1_555 1_555
C14 C11 1.522 1_555 1_555
H22 C14 0.970 1_555 1_555
H23 C14 0.971 1_555 1_555
C15 C5 1.525 1_555 1_555
H24 C15 0.970 1_555 1_555
H25 C15 0.970 1_555 1_555
C16 H26 0.971 1_555 1_555
H27 C16 0.970 1_555 1_555
C17 H28 0.970 1_555 1_555
H29 C17 0.970 1_555 1_555
C18 C12 1.514 1_555 1_555
H30 C18 0.970 1_555 1_555
H31 C18 0.971 1_555 1_555
C19 C4 1.530 1_555 1_555
H32 C19 0.970 1_555 1_555
H33 C19 0.971 1_555 1_555
C20 H34 0.970 1_555 1_555
H35 C20 0.970 1_555 1_555
C21 C10 1.530 1_555 1_555
H36 C21 0.970 1_555 1_555
H37 C21 0.970 1_555 1_555
C22 H38 0.969 1_555 1_555
H39 C22 0.970 1_555 1_555
C23 C6 1.527 1_555 1_555
H40 C23 0.970 1_555 1_555
H41 C23 0.970 1_555 1_555
C24 C16 1.514 1_555 1_555
H42 C24 0.969 1_555 1_555
H43 C24 0.969 1_555 1_555
C25 C1 1.526 1_555 1_555
H44 C25 0.970 1_555 1_555
H45 C25 0.970 1_555 1_555
C26 C9 1.530 1_555 1_555
H46 C26 0.970 1_555 1_555
H47 C26 0.970 1_555 1_555
C27 C7 1.527 1_555 1_555
H48 C27 0.969 1_555 1_555
H49 C27 0.969 1_555 1_555
C28 C13 1.508 1_555 1_555
H50 C28 0.969 1_555 1_555
H51 C28 0.971 1_555 1_555
C29 C21 1.523 1_555 1_555
H52 C29 0.970 1_555 1_555
H53 C29 0.970 1_555 1_555
C30 C3 1.525 1_555 1_555
H54 C30 0.969 1_555 1_555
H55 C30 0.970 1_555 1_555
C31 C29 1.510 1_555 1_555
H56 C31 0.969 1_555 1_555
H57 C31 0.971 1_555 1_555
C32 C22 1.527 1_555 1_555
H58 C32 0.971 1_555 1_555
H59 C32 0.970 1_555 1_555
C33 C20 1.533 1_555 1_555
H60 C33 0.969 1_555 1_555
H61 C33 0.969 1_555 1_555
C34 C32 1.518 1_555 1_555
H62 C34 0.971 1_555 1_555
H63 C34 0.970 1_555 1_555
P2 Ru1 2.408 1_555 1_555
C35 P1 1.846 1_555 1_555
H64 C35 0.980 1_555 1_555
C36 Ru1 2.076 1_555 1_555
N1 C36 1.140 1_555 1_555
C37 P1 1.847 1_555 1_555
H65 C37 0.980 1_555 1_555
N2 C2 1.137 1_555 1_555
C38 C20 1.528 1_555 1_555
H66 C38 0.980 1_555 1_555
C39 Ru1 1.636 1_555 1_555
C6 P2 1.856 1_555 1_555
C7 C35 1.533 1_555 1_555
C8 C27 1.524 1_555 1_555
C9 C37 1.534 1_555 1_555
C10 P2 1.849 1_555 1_555
C12 C26 1.518 1_555 1_555
C13 C14 1.514 1_555 1_555
C15 C35 1.533 1_555 1_555
C16 C25 1.515 1_555 1_555
C17 C18 1.525 1_555 1_555
C17 C37 1.530 1_555 1_555
C19 C28 1.529 1_555 1_555
C22 C38 1.539 1_555 1_555
C23 C24 1.528 1_555 1_555
C30 C31 1.531 1_555 1_555
C33 C34 1.526 1_555 1_555
P2 C38 1.852 1_555 1_555
#END

data_CSD_CIF_GAJXUN
_audit_creation_date 2016-01-28
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD GAJXUN
_database_code_depnum_ccdc_archive 'CCDC 1417882'
_chemical_formula_sum 'C37 H66 Br1 Cl1 P2 Ru1'
_chemical_formula_moiety
;
C37 H66 Br1 Cl1 P2 Ru1
;
_journal_coden_Cambridge 579
_journal_volume 35
_journal_year 2016
_journal_page_first 100
_journal_name_full 'Organometallics '
loop_
_publ_author_name
"T.J.Morsing"
"A.Reinholdt"
"S.P.A.Sauer"
"J.Bendix"
_chemical_name_systematic
;
bromo-carbide-chloro-bis(tricyclohexylphosphine)-ruthenium
;
_cell_volume   3803.334
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.378
_exptl_crystal_description 'plate'
_diffrn_ambient_temperature 122
_refine_special_details
;
Br1,Cl1 and Br1A,Cl1A disordered over two sites with occupancies 
0.6127:0.3873.
;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0266
_refine_ls_wR_factor_gt 0.0266
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 13.2074(5)
_cell_length_b 23.3788(9)
_cell_length_c 13.6727(5)
_cell_angle_alpha 90
_cell_angle_beta 115.725(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Br 1.21
Cl 0.99
P 1.05
Ru 1.46
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ru1 Ru 0.28487(2) 0.34084(2) 0.72961(2)
P1 P 0.30444(4) 0.37538(2) 0.57053(4)
P2 P 0.30889(4) 0.32297(2) 0.91388(4)
C1 C 0.20485(16) 0.36237(9) 0.94634(15)
H1 H 0.22520 0.40360 0.94710
C2 C 0.18652(16) 0.42195(9) 0.48159(16)
H2 H 0.19140 0.45720 0.52500
C3 C 0.08273(16) 0.35825(9) 0.86006(16)
H3 H 0.07900 0.36670 0.78760
H4 H 0.05440 0.31890 0.85870
C4 C 0.35691(19) 0.16193(10) 1.07205(18)
H5 H 0.40650 0.14510 1.04240
H6 H 0.38700 0.15110 1.14960
C5 C 0.00924(18) 0.40063(10) 0.88516(18)
H7 H 0.03400 0.44010 0.88030
H8 H -0.06970 0.39660 0.83020
C6 C 0.43242(16) 0.42033(9) 0.60852(16)
H9 H 0.44630 0.42370 0.54240
C7 C 0.44579(16) 0.34916(9) 1.01837(16)
H10 H 0.45030 0.33820 1.09080
C8 C 0.2952(2) 0.23630(11) 0.31309(19)
H11 H 0.31620 0.20000 0.28920
H12 H 0.23700 0.25530 0.24840
C9 C 0.30659(16) 0.24564(8) 0.94271(16)
H13 H 0.35250 0.22640 0.91020
C10 C 0.35828(18) 0.22723(9) 1.06278(16)
H14 H 0.43670 0.24120 1.09990
H15 H 0.31510 0.24450 1.09900
C11 C 0.2392(2) 0.13764(10) 1.01139(19)
H16 H 0.19140 0.15120 1.04580
H17 H 0.24240 0.09540 1.01570
C12 C 0.54531(17) 0.32057(10) 1.00769(17)
H18 H 0.53920 0.27850 1.01180
H19 H 0.54270 0.33010 0.93600
C13 C 0.53493(18) 0.39031(10) 0.6956(2)
H20 H 0.52290 0.38480 0.76160
H21 H 0.54350 0.35210 0.66890
C14 C 0.18779(19) 0.15614(10) 0.89272(18)
H22 H 0.23130 0.13930 0.85640
H23 H 0.10970 0.14180 0.85560
C15 C 0.18795(17) 0.22086(9) 0.88364(17)
H24 H 0.13950 0.23740 0.91490
H25 H 0.15600 0.23180 0.80610
C16 C 0.32568(16) 0.31620(9) 0.49081(15)
H26 H 0.38320 0.29090 0.54610
C17 C 0.22091(18) 0.27867(10) 0.43722(18)
H27 H 0.19170 0.26940 0.49090
H28 H 0.16180 0.30000 0.37670
C18 C 0.65701(17) 0.34046(11) 1.09717(18)
H29 H 0.66250 0.32780 1.16840
H30 H 0.71950 0.32260 1.08650
C19 C 0.01519(19) 0.39118(12) 0.99744(19)
H31 H -0.01730 0.35340 1.00020
H32 H -0.02950 0.42090 1.01260
C20 C 0.3735(2) 0.32995(10) 0.40912(18)
H33 H 0.31890 0.35340 0.34910
H34 H 0.44370 0.35230 0.44550
C21 C 0.39771(19) 0.27465(10) 0.36342(18)
H35 H 0.42400 0.28430 0.30780
H36 H 0.45880 0.25360 0.42250
C22 C 0.21129(19) 0.35115(11) 1.05924(17)
H37 H 0.29010 0.35500 1.11460
H38 H 0.18620 0.31160 1.06280
C23 C 0.45791(18) 0.41443(10) 1.01789(19)
H39 H 0.45250 0.42680 0.94660
H40 H 0.39580 0.43260 1.02860
C24 C 0.19670(19) 0.44225(12) 0.38007(19)
H41 H 0.27000 0.46160 0.40180
H42 H 0.19470 0.40870 0.33500
C25 C 0.16218(17) 0.30961(9) 0.66668(16)
C26 C 0.1022(2) 0.48335(13) 0.3129(2)
H43 H 0.10820 0.51850 0.35550
H44 H 0.10980 0.49430 0.24650
C27 C 0.57044(19) 0.43395(10) 1.1076(2)
H45 H 0.57730 0.47600 1.10360
H46 H 0.57300 0.42460 1.17930
C28 C 0.64244(19) 0.42493(11) 0.7245(2)
H47 H 0.70600 0.40560 0.78420
H48 H 0.65930 0.42650 0.66070
C29 C -0.02354(19) 0.43719(12) 0.38200(19)
H49 H -0.09700 0.41790 0.35970
H50 H -0.02260 0.47130 0.42540
C30 C -0.01126(19) 0.45612(12) 0.28162(19)
H51 H -0.01970 0.42270 0.23430
H52 H -0.07120 0.48390 0.24030
C31 C 0.07007(18) 0.39655(11) 0.4521(2)
H53 H 0.06240 0.36020 0.41250
H54 H 0.06250 0.38800 0.51950
C32 C 0.5312(2) 0.51486(10) 0.6725(2)
H55 H 0.54340 0.51930 0.60640
H56 H 0.52370 0.55350 0.69810
C33 C 0.6682(2) 0.40519(11) 1.0971(2)
H57 H 0.73960 0.41700 1.15830
H58 H 0.67030 0.41760 1.02870
C34 C 0.6312(2) 0.48519(11) 0.75902(19)
H59 H 0.62240 0.48390 0.82730
H60 H 0.70030 0.50710 0.77290
C35 C 0.2476(2) 0.22342(10) 0.3939(2)
H61 H 0.30290 0.20080 0.45500
H62 H 0.17840 0.20030 0.35810
C36 C 0.1367(2) 0.39377(12) 1.08331(19)
H63 H 0.13950 0.38510 1.15530
H64 H 0.16620 0.43300 1.08590
C37 C 0.42251(19) 0.48114(10) 0.6444(2)
H65 H 0.40660 0.47960 0.70880
H66 H 0.35910 0.50090 0.58540
Br1 Br 0.4158(3) 0.25787(13) 0.7479(3)
Cl1 Cl 0.2415(10) 0.4351(3) 0.7517(10)
Cl2? Cl 0.4078(10) 0.2662(5) 0.7451(13)
Br2? Br 0.2307(6) 0.44279(17) 0.7495(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ru1 P1 2.437 1_555 1_555
P1 C2 1.856 1_555 1_555
P2 Ru1 2.435 1_555 1_555
C1 P2 1.861 1_555 1_555
H1 C1 1.000 1_555 1_555
C2 H2 1.001 1_555 1_555
C3 C1 1.533 1_555 1_555
H3 C3 0.990 1_555 1_555
H4 C3 0.990 1_555 1_555
C4 H5 0.989 1_555 1_555
H6 C4 0.990 1_555 1_555
C5 C3 1.527 1_555 1_555
H7 C5 0.991 1_555 1_555
H8 C5 0.990 1_555 1_555
C6 P1 1.863 1_555 1_555
H9 C6 1.000 1_555 1_555
C7 P2 1.855 1_555 1_555
H10 C7 0.999 1_555 1_555
C8 H11 0.991 1_555 1_555
H12 C8 0.990 1_555 1_555
C9 P2 1.853 1_555 1_555
H13 C9 1.001 1_555 1_555
C10 C4 1.533 1_555 1_555
H14 C10 0.990 1_555 1_555
H15 C10 0.989 1_555 1_555
C11 C4 1.519 1_555 1_555
H16 C11 0.989 1_555 1_555
H17 C11 0.989 1_555 1_555
C12 C7 1.537 1_555 1_555
H18 C12 0.990 1_555 1_555
H19 C12 0.991 1_555 1_555
C13 C6 1.531 1_555 1_555
H20 C13 0.990 1_555 1_555
H21 C13 0.990 1_555 1_555
C14 C11 1.525 1_555 1_555
H22 C14 0.990 1_555 1_555
H23 C14 0.990 1_555 1_555
C15 C9 1.531 1_555 1_555
H24 C15 0.989 1_555 1_555
H25 C15 0.989 1_555 1_555
C16 P1 1.856 1_555 1_555
H26 C16 1.000 1_555 1_555
C17 C16 1.530 1_555 1_555
H27 C17 0.990 1_555 1_555
H28 C17 0.991 1_555 1_555
C18 C12 1.524 1_555 1_555
H29 C18 0.990 1_555 1_555
H30 C18 0.991 1_555 1_555
C19 C5 1.519 1_555 1_555
H31 C19 0.990 1_555 1_555
H32 C19 0.990 1_555 1_555
C20 C16 1.537 1_555 1_555
H33 C20 0.990 1_555 1_555
H34 C20 0.990 1_555 1_555
C21 C8 1.517 1_555 1_555
H35 C21 0.989 1_555 1_555
H36 C21 0.990 1_555 1_555
C22 C1 1.531 1_555 1_555
H37 C22 0.990 1_555 1_555
H38 C22 0.991 1_555 1_555
C23 C7 1.535 1_555 1_555
H39 C23 0.989 1_555 1_555
H40 C23 0.989 1_555 1_555
C24 C2 1.527 1_555 1_555
H41 C24 0.990 1_555 1_555
H42 C24 0.991 1_555 1_555
C25 Ru1 1.640 1_555 1_555
C26 C24 1.526 1_555 1_555
H43 C26 0.990 1_555 1_555
H44 C26 0.989 1_555 1_555
C27 C23 1.529 1_555 1_555
H45 C27 0.991 1_555 1_555
H46 C27 0.991 1_555 1_555
C28 C13 1.530 1_555 1_555
H47 C28 0.990 1_555 1_555
H48 C28 0.990 1_555 1_555
C29 H49 0.990 1_555 1_555
H50 C29 0.991 1_555 1_555
C30 C26 1.509 1_555 1_555
H51 C30 0.989 1_555 1_555
H52 C30 0.990 1_555 1_555
C31 C2 1.530 1_555 1_555
H53 C31 0.989 1_555 1_555
H54 C31 0.990 1_555 1_555
C32 H55 0.990 1_555 1_555
H56 C32 0.989 1_555 1_555
C33 C18 1.521 1_555 1_555
H57 C33 0.990 1_555 1_555
H58 C33 0.991 1_555 1_555
C34 C28 1.513 1_555 1_555
H59 C34 0.990 1_555 1_555
H60 C34 0.990 1_555 1_555
C35 C8 1.520 1_555 1_555
H61 C35 0.991 1_555 1_555
H62 C35 0.989 1_555 1_555
C36 C19 1.524 1_555 1_555
H63 C36 0.990 1_555 1_555
H64 C36 0.991 1_555 1_555
C37 C6 1.528 1_555 1_555
H65 C37 0.991 1_555 1_555
H66 C37 0.989 1_555 1_555
Br1 Ru1 2.538 1_555 1_555
Cl1 Ru1 2.329 1_555 1_555
C9 C10 1.541 1_555 1_555
C14 C15 1.518 1_555 1_555
C17 C35 1.525 1_555 1_555
C20 C21 1.529 1_555 1_555
C22 C36 1.534 1_555 1_555
C27 C33 1.517 1_555 1_555
C29 C30 1.516 1_555 1_555
C29 C31 1.524 1_555 1_555
C32 C34 1.506 1_555 1_555
C32 C37 1.533 1_555 1_555
#END

data_CSD_CIF_GAJYAU
_audit_creation_date 2016-01-28
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD GAJYAU
_database_code_depnum_ccdc_archive 'CCDC 1417883'
_chemical_formula_sum 'C38 H66 Cl1 N1 P2 Ru1'
_chemical_formula_moiety
;
C38 H66 Cl1 N1 P2 Ru1
;
_journal_coden_Cambridge 579
_journal_volume 35
_journal_year 2016
_journal_page_first 100
_journal_name_full 'Organometallics '
loop_
_publ_author_name
"T.J.Morsing"
"A.Reinholdt"
"S.P.A.Sauer"
"J.Bendix"
_chemical_name_systematic
;
carbide-chloro-cyano--bis(tricyclohexylphosphine)-ruthenium
;
_cell_volume   3788.339
_exptl_crystal_colour 'light yellow'
_exptl_crystal_density_diffrn 1.289
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 122
_refine_special_details
;
C2,Cl1,N1 and C2A,Cl1A,N1A disordered over two sites with occupancies 
0.609:0.391.
;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0425
_refine_ls_wR_factor_gt 0.0425
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 13.2252(6)
_cell_length_b 23.4044(10)
_cell_length_c 13.5975(7)
_cell_angle_alpha 90
_cell_angle_beta 115.829(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
P 1.05
Ru 1.46
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ru1 Ru 0.21262(2) 0.15869(2) 0.27113(2)
Cl1 Cl 0.2658(2) 0.06148(10) 0.2502(2)
P1 P 0.18738(6) 0.17749(3) 0.08667(6)
P2 P 0.19242(6) 0.12390(3) 0.42960(6)
C1 C 0.4262(3) 0.10338(16) 0.5510(3)
H1 H 0.43280 0.13900 0.59250
H2 H 0.43480 0.11330 0.48430
C2 C 0.3344(3) 0.19099(13) 0.3350(2)
C3 C 0.0497(2) 0.15165(12) -0.0163(2)
H3 H 0.04400 0.16180 -0.08990
C4 C -0.0478(3) 0.18138(14) -0.0040(3)
H4 H -0.04370 0.17270 0.06890
H5 H -0.04110 0.22330 -0.00940
C5 C -0.1607(3) 0.16144(15) -0.0923(3)
H6 H -0.22200 0.18010 -0.08110
H7 H -0.16730 0.17320 -0.16480
C6 C -0.1738(3) 0.09694(16) -0.0907(3)
H8 H -0.24580 0.08530 -0.15170
H9 H -0.17530 0.08540 -0.02130
C7 C -0.0768(3) 0.06703(15) -0.1017(3)
H10 H -0.08060 0.07540 -0.17460
H11 H -0.08430 0.02520 -0.09610
C8 C 0.0367(3) 0.08639(13) -0.0136(3)
H12 H 0.09760 0.06750 -0.02510
H13 H 0.04350 0.07480 0.05910
C9 C 0.1898(3) 0.25529(12) 0.0596(2)
H14 H 0.14470 0.27420 0.09340
C10 C 0.3091(3) 0.27932(13) 0.1189(3)
H15 H 0.34150 0.26810 0.19680
H16 H 0.35670 0.26290 0.08660
C11 C 0.3093(3) 0.34439(14) 0.1104(3)
H17 H 0.26610 0.36110 0.14730
H18 H 0.38740 0.35870 0.14760
C12 C 0.2571(3) 0.36300(14) -0.0092(3)
H19 H 0.25410 0.40520 -0.01330
H20 H 0.30460 0.34950 -0.04410
C13 C 0.1391(3) 0.33888(14) -0.0704(3)
H21 H 0.08980 0.35590 -0.04060
H22 H 0.10910 0.34970 -0.14840
C14 C 0.1372(3) 0.27422(13) -0.0611(2)
H23 H 0.17950 0.25690 -0.09830
H24 H 0.05870 0.26050 -0.09800
C15 C 0.2908(3) 0.13856(13) 0.0532(2)
H25 H 0.26990 0.09740 0.05100
C16 C 0.4125(3) 0.14192(13) 0.1401(3)
H26 H 0.41610 0.13250 0.21250
H27 H 0.44100 0.18130 0.14340
C17 C 0.4862(3) 0.10028(14) 0.1133(3)
H28 H 0.56510 0.10410 0.16890
H29 H 0.46150 0.06070 0.11650
C18 C 0.4799(3) 0.11144(16) 0.0005(3)
H30 H 0.51210 0.14950 -0.00060
H31 H 0.52490 0.08240 -0.01590
C19 C 0.3587(3) 0.10919(18) -0.0865(3)
H32 H 0.32940 0.06990 -0.09100
H33 H 0.35610 0.11890 -0.15840
C20 C 0.2839(3) 0.15083(15) -0.0607(3)
H34 H 0.20520 0.14690 -0.11650
H35 H 0.30850 0.19050 -0.06330
C21 C 0.0648(2) 0.07926(12) 0.3892(2)
H36 H 0.05240 0.07360 0.45600
C22 C 0.0739(3) 0.01946(14) 0.3462(3)
H37 H 0.08790 0.02330 0.28070
H38 H 0.13800 -0.00140 0.40270
C23 C -0.0341(3) -0.01412(14) 0.3172(3)
H39 H -0.02790 -0.05190 0.28750
H40 H -0.04440 -0.02060 0.38420
C24 C -0.1354(3) 0.01702(16) 0.2340(3)
H41 H -0.12840 0.02060 0.16470
H42 H -0.20410 -0.00530 0.21930
C25 C -0.1458(3) 0.07581(16) 0.2746(3)
H43 H -0.16160 0.07210 0.33920
H44 H -0.20970 0.09620 0.21690
C26 C -0.0379(3) 0.11062(14) 0.3057(3)
H45 H -0.02720 0.11830 0.23930
H46 H -0.04550 0.14780 0.33650
C27 C 0.1705(2) 0.18309(12) 0.5093(2)
H47 H 0.11330 0.20840 0.45350
C28 C 0.2750(3) 0.22025(14) 0.5645(3)
H48 H 0.33350 0.19870 0.62530
H49 H 0.30480 0.22970 0.51120
C29 C 0.2484(3) 0.27517(15) 0.6085(3)
H50 H 0.31800 0.29790 0.64580
H51 H 0.19430 0.29820 0.54700
C30 C 0.1991(3) 0.26220(15) 0.6882(3)
H52 H 0.25640 0.24310 0.75370
H53 H 0.17770 0.29840 0.71190
C31 C 0.0969(3) 0.22412(14) 0.6359(3)
H54 H 0.03660 0.24520 0.57590
H55 H 0.06930 0.21450 0.69090
C32 C 0.1217(3) 0.16870(13) 0.5905(3)
H56 H 0.05160 0.14630 0.55310
H57 H 0.17610 0.14530 0.65110
C33 C 0.3103(2) 0.07742(13) 0.5184(3)
H58 H 0.30680 0.04290 0.47360
C34 C 0.5198(3) 0.06246(17) 0.6206(3)
H59 H 0.51920 0.02890 0.57600
H60 H 0.59330 0.08180 0.64420
C35 C 0.5068(3) 0.04248(17) 0.7202(3)
H61 H 0.56690 0.01480 0.76170
H62 H 0.51410 0.07550 0.76840
C36 C 0.3937(3) 0.01471(18) 0.6866(3)
H63 H 0.38520 0.00320 0.75270
H64 H 0.38920 -0.02020 0.64380
C37 C 0.2982(3) 0.05535(17) 0.6181(3)
H65 H 0.22550 0.03510 0.59390
H66 H 0.29750 0.08810 0.66390
N1 N 0.0535(9) 0.2598(5) 0.2532(8)
C38 C 0.1125(13) 0.2241(7) 0.2613(15)
Cl2? Cl 0.0841(4) 0.2387(2) 0.2546(4)
N2? N 0.2726(10) 0.0357(8) 0.2391(10)
C39? C 0.2498(14) 0.0802(7) 0.2531(16)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ru1 Cl1 2.434 1_555 1_555
P1 Ru1 2.422 1_555 1_555
P2 Ru1 2.425 1_555 1_555
C1 H1 0.989 1_555 1_555
H2 C1 0.990 1_555 1_555
C2 Ru1 1.643 1_555 1_555
C3 P1 1.849 1_555 1_555
H3 C3 0.999 1_555 1_555
C4 C3 1.537 1_555 1_555
H4 C4 0.990 1_555 1_555
H5 C4 0.991 1_555 1_555
C5 C4 1.525 1_555 1_555
H6 C5 0.989 1_555 1_555
H7 C5 0.990 1_555 1_555
C6 C5 1.521 1_555 1_555
H8 C6 0.990 1_555 1_555
H9 C6 0.990 1_555 1_555
C7 C6 1.525 1_555 1_555
H10 C7 0.990 1_555 1_555
H11 C7 0.990 1_555 1_555
C8 C3 1.539 1_555 1_555
H12 C8 0.989 1_555 1_555
H13 C8 0.991 1_555 1_555
C9 P1 1.861 1_555 1_555
H14 C9 1.001 1_555 1_555
C10 C9 1.532 1_555 1_555
H15 C10 0.989 1_555 1_555
H16 C10 0.989 1_555 1_555
C11 C10 1.527 1_555 1_555
H17 C11 0.990 1_555 1_555
H18 C11 0.990 1_555 1_555
C12 C11 1.527 1_555 1_555
H19 C12 0.989 1_555 1_555
H20 C12 0.990 1_555 1_555
C13 C12 1.521 1_555 1_555
H21 C13 0.989 1_555 1_555
H22 C13 0.990 1_555 1_555
C14 C9 1.542 1_555 1_555
H23 C14 0.990 1_555 1_555
H24 C14 0.989 1_555 1_555
C15 P1 1.858 1_555 1_555
H25 C15 0.999 1_555 1_555
C16 C15 1.528 1_555 1_555
H26 C16 0.990 1_555 1_555
H27 C16 0.989 1_555 1_555
C17 C16 1.530 1_555 1_555
H28 C17 0.990 1_555 1_555
H29 C17 0.989 1_555 1_555
C18 C17 1.522 1_555 1_555
H30 C18 0.990 1_555 1_555
H31 C18 0.991 1_555 1_555
C19 C18 1.523 1_555 1_555
H32 C19 0.989 1_555 1_555
H33 C19 0.990 1_555 1_555
C20 C15 1.538 1_555 1_555
H34 C20 0.990 1_555 1_555
H35 C20 0.990 1_555 1_555
C21 P2 1.853 1_555 1_555
H36 C21 1.000 1_555 1_555
C22 C21 1.542 1_555 1_555
H37 C22 0.990 1_555 1_555
H38 C22 0.990 1_555 1_555
C23 C22 1.524 1_555 1_555
H39 C23 0.990 1_555 1_555
H40 C23 0.990 1_555 1_555
C24 C23 1.512 1_555 1_555
H41 C24 0.990 1_555 1_555
H42 C24 0.990 1_555 1_555
C25 C24 1.511 1_555 1_555
H43 C25 0.991 1_555 1_555
H44 C25 0.990 1_555 1_555
C26 C21 1.526 1_555 1_555
H45 C26 0.989 1_555 1_555
H46 C26 0.990 1_555 1_555
C27 P2 1.858 1_555 1_555
H47 C27 0.999 1_555 1_555
C28 C27 1.525 1_555 1_555
H48 C28 0.989 1_555 1_555
H49 C28 0.989 1_555 1_555
C29 C28 1.522 1_555 1_555
H50 C29 0.990 1_555 1_555
H51 C29 0.990 1_555 1_555
C30 C29 1.519 1_555 1_555
H52 C30 0.990 1_555 1_555
H53 C30 0.991 1_555 1_555
C31 C30 1.513 1_555 1_555
H54 C31 0.989 1_555 1_555
H55 C31 0.991 1_555 1_555
C32 C27 1.539 1_555 1_555
H56 C32 0.991 1_555 1_555
H57 C32 0.990 1_555 1_555
C33 P2 1.852 1_555 1_555
H58 C33 1.001 1_555 1_555
C34 C1 1.525 1_555 1_555
H59 C34 0.990 1_555 1_555
H60 C34 0.990 1_555 1_555
C35 C34 1.512 1_555 1_555
H61 C35 0.989 1_555 1_555
H62 C35 0.990 1_555 1_555
C36 C35 1.508 1_555 1_555
H63 C36 0.990 1_555 1_555
H64 C36 0.990 1_555 1_555
C37 C33 1.523 1_555 1_555
H65 C37 0.991 1_555 1_555
H66 C37 0.990 1_555 1_555
N1 C38 1.115 1_555 1_555
C38 Ru1 1.990 1_555 1_555
C1 C33 1.524 1_555 1_555
C7 C8 1.525 1_555 1_555
C13 C14 1.520 1_555 1_555
C19 C20 1.534 1_555 1_555
C25 C26 1.534 1_555 1_555
C31 C32 1.532 1_555 1_555
C36 C37 1.530 1_555 1_555
#END

data_CSD_CIF_GAJYEY
_audit_creation_date 2016-01-28
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD GAJYEY
_database_code_depnum_ccdc_archive 'CCDC 1417884'
_chemical_formula_sum 'C40 H69 Cl1 F3 N1 O3 P2 Ru1 S1'
_chemical_formula_moiety
;
C39 H69 Cl1 N1 P2 Ru1 1+,C1 F3 O3 S1 1-
;
_journal_coden_Cambridge 579
_journal_volume 35
_journal_year 2016
_journal_page_first 100
_journal_name_full 'Organometallics '
loop_
_publ_author_name
"T.J.Morsing"
"A.Reinholdt"
"S.P.A.Sauer"
"J.Bendix"
_chemical_name_systematic
;
acetonitrile-carbide-chloro-bis(tricyclohexylphosphine)-ruthenium 
trifluoromethanesulfonate
;
_cell_volume   2143.823
_exptl_crystal_colour 'light yellow'
_exptl_crystal_density_diffrn 1.393
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 122
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0276
_refine_ls_wR_factor_gt 0.0276
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 10.0150(16)
_cell_length_b 14.317(2)
_cell_length_c 15.830(2)
_cell_angle_alpha 81.185(6)
_cell_angle_beta 86.493(6)
_cell_angle_gamma 72.928(6)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
F 0.64
N 0.68
O 0.68
P 1.05
Ru 1.46
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ru1 Ru 0.65141(2) 0.78191(2) 0.70454(2)
Cl1 Cl 0.55475(5) 0.93960(3) 0.62712(3)
P1 P 0.63238(4) 0.85989(3) 0.83300(3)
P2 P 0.59753(4) 0.72478(3) 0.57727(3)
N1 N 0.66121(16) 0.65125(11) 0.78336(10)
C1 C 0.82040(19) 0.76241(14) 0.68726(12)
C2 C 0.65969(18) 0.98346(13) 0.80809(11)
H1 H 0.60050 1.01650 0.75720
C3 C 0.6121(2) 1.05459(14) 0.87499(13)
H2 H 0.51430 1.05890 0.89290
H3 H 0.67140 1.02910 0.92610
C4 C 0.6230(2) 1.15692(15) 0.83742(14)
H4 H 0.55900 1.18390 0.78870
H5 H 0.59390 1.20170 0.88130
C5 C 0.7716(3) 1.15275(16) 0.80721(14)
H6 H 0.83450 1.13140 0.85680
H7 H 0.77500 1.21940 0.78090
C6 C 0.8218(3) 1.08081(17) 0.74199(14)
H8 H 0.76540 1.10640 0.68980
H9 H 0.92040 1.07620 0.72590
C7 C 0.81000(19) 0.97798(15) 0.77728(13)
H10 H 0.87460 0.94890 0.82550
H11 H 0.83730 0.93480 0.73220
C8 C 0.45418(17) 0.87882(13) 0.88124(11)
H12 H 0.45500 0.90280 0.93730
C9 C 0.34130(18) 0.95653(14) 0.82675(13)
H13 H 0.33790 0.93510 0.77050
H14 H 0.36470 1.01990 0.81680
C10 C 0.19841(19) 0.97098(15) 0.87185(14)
H15 H 0.20030 0.99690 0.92610
H16 H 0.12640 1.02030 0.83530
C11 C 0.15959(19) 0.87474(15) 0.89065(13)
H17 H 0.06940 0.88590 0.92250
H18 H 0.14790 0.85240 0.83610
C12 C 0.27113(19) 0.79525(16) 0.94279(14)
H19 H 0.24700 0.73220 0.94990
H20 H 0.27380 0.81370 1.00030
C13 C 0.41536(19) 0.78106(14) 0.89975(13)
H21 H 0.41600 0.75460 0.84540
H22 H 0.48630 0.73220 0.93740
C14 C 0.74430(17) 0.78300(13) 0.92138(11)
H23 H 0.69850 0.73090 0.94500
C15 C 0.74863(19) 0.83874(14) 0.99629(11)
H24 H 0.80200 0.88700 0.97870
H25 H 0.65240 0.87550 1.01190
C16 C 0.8170(2) 0.76700(15) 1.07350(12)
H26 H 0.82090 0.80420 1.12060
H27 H 0.76000 0.72160 1.09340
C17 C 0.9642(2) 0.70738(17) 1.05092(13)
H28 H 1.00320 0.65740 1.10040
H29 H 1.02440 0.75190 1.03890
C18 C 0.9663(2) 0.65553(15) 0.97311(13)
H30 H 0.91920 0.60320 0.98840
H31 H 1.06440 0.62360 0.95700
C19 C 0.89351(18) 0.72704(14) 0.89627(12)
H32 H 0.89050 0.68980 0.84900
H33 H 0.94700 0.77460 0.87600
C20 C 0.6734(2) 0.58160(14) 0.83100(12)
C21 C 0.6913(3) 0.49231(17) 0.89243(17)
H34 H 0.79110 0.45740 0.89830
H35 H 0.64320 0.44950 0.87240
H36 H 0.65180 0.50990 0.94800
C22 C 0.66356(19) 0.59029(13) 0.57260(12)
H37 H 0.65370 0.58150 0.51200
C23 C 0.8204(2) 0.55176(14) 0.59154(14)
H38 H 0.83560 0.55990 0.65090
H39 H 0.87100 0.59100 0.55240
C24 C 0.8788(2) 0.44238(16) 0.58042(17)
H40 H 0.87300 0.43520 0.51960
H41 H 0.97840 0.41840 0.59640
C25 C 0.7982(3) 0.38012(16) 0.63542(17)
H42 H 0.81240 0.38140 0.69650
H43 H 0.83430 0.31080 0.62440
C26 C 0.6427(2) 0.41838(15) 0.61649(15)
H44 H 0.59240 0.37850 0.65520
H45 H 0.62800 0.41050 0.55700
C27 C 0.5821(2) 0.52742(14) 0.62800(13)
H46 H 0.48260 0.55080 0.61160
H47 H 0.58710 0.53460 0.68880
C28 C 0.40489(17) 0.75434(13) 0.56633(11)
H48 H 0.38720 0.70070 0.53890
C29 C 0.33541(18) 0.75088(14) 0.65573(12)
H49 H 0.37780 0.68580 0.68970
H50 H 0.35300 0.80210 0.68540
C30 C 0.17777(19) 0.76793(15) 0.65069(13)
H51 H 0.16000 0.71360 0.62560
H52 H 0.13600 0.76770 0.70900
C31 C 0.10945(19) 0.86603(15) 0.59626(14)
H53 H 0.00850 0.87410 0.59140
H54 H 0.11950 0.92090 0.62420
C32 C 0.1769(2) 0.87020(16) 0.50746(14)
H55 H 0.13410 0.93560 0.47410
H56 H 0.15820 0.81950 0.47760
C33 C 0.33512(19) 0.85275(14) 0.51075(12)
H57 H 0.35420 0.90750 0.53450
H58 H 0.37540 0.85190 0.45210
C34 C 0.66020(18) 0.78528(13) 0.47704(11)
H59 H 0.59300 0.85290 0.46610
C35 C 0.65162(19) 0.73562(14) 0.39876(11)
H60 H 0.71950 0.66900 0.40440
H61 H 0.55690 0.72810 0.39600
C36 C 0.6834(2) 0.79757(15) 0.31667(12)
H62 H 0.68020 0.76380 0.26700
H63 H 0.61140 0.86240 0.30900
C37 C 0.8271(2) 0.81293(15) 0.32025(12)
H64 H 0.84420 0.85510 0.26750
H65 H 0.89970 0.74850 0.32330
C38 C 0.8369(2) 0.86153(15) 0.39793(12)
H66 H 0.77000 0.92850 0.39210
H67 H 0.93210 0.86830 0.40030
C39 C 0.80481(19) 0.80128(14) 0.48100(12)
H68 H 0.80690 0.83650 0.52980
H69 H 0.87700 0.73660 0.49000
S1 S 0.34237(7) 0.47714(4) 0.83996(4)
F1 F 0.1648(2) 0.41106(12) 0.76738(11)
F2 F 0.2425(2) 0.51630(13) 0.68489(11)
F3 F 0.0906(2) 0.56503(16) 0.78055(15)
O1 O 0.3657(2) 0.57194(15) 0.82985(16)
O2 O 0.4542(2) 0.40118(17) 0.80955(16)
O3 O 0.2842(3) 0.44840(18) 0.92087(13)
C40 C 0.2027(3) 0.49286(17) 0.76593(17)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ru1 Cl1 2.356 1_555 1_555
P1 Ru1 2.438 1_555 1_555
P2 Ru1 2.432 1_555 1_555
N1 Ru1 2.063 1_555 1_555
C1 Ru1 1.645 1_555 1_555
C2 P1 1.849 1_555 1_555
H1 C2 1.001 1_555 1_555
C3 C2 1.539 1_555 1_555
H2 C3 0.990 1_555 1_555
H3 C3 0.991 1_555 1_555
C4 C3 1.527 1_555 1_555
H4 C4 0.989 1_555 1_555
H5 C4 0.990 1_555 1_555
C5 C4 1.522 1_555 1_555
H6 C5 0.990 1_555 1_555
H7 C5 0.990 1_555 1_555
C6 C5 1.529 1_555 1_555
H8 C6 0.989 1_555 1_555
H9 C6 0.990 1_555 1_555
C7 C2 1.537 1_555 1_555
H10 C7 0.990 1_555 1_555
H11 C7 0.989 1_555 1_555
C8 P1 1.859 1_555 1_555
H12 C8 1.001 1_555 1_555
C9 C8 1.532 1_555 1_555
H13 C9 0.991 1_555 1_555
H14 C9 0.990 1_555 1_555
C10 C9 1.532 1_555 1_555
H15 C10 0.990 1_555 1_555
H16 C10 0.990 1_555 1_555
C11 C10 1.521 1_555 1_555
H17 C11 0.990 1_555 1_555
H18 C11 0.990 1_555 1_555
C12 C11 1.517 1_555 1_555
H19 C12 0.990 1_555 1_555
H20 C12 0.990 1_555 1_555
C13 C8 1.541 1_555 1_555
H21 C13 0.991 1_555 1_555
H22 C13 0.991 1_555 1_555
C14 P1 1.850 1_555 1_555
H23 C14 1.001 1_555 1_555
C15 C14 1.537 1_555 1_555
H24 C15 0.990 1_555 1_555
H25 C15 0.990 1_555 1_555
C16 C15 1.524 1_555 1_555
H26 C16 0.989 1_555 1_555
H27 C16 0.990 1_555 1_555
C17 C16 1.523 1_555 1_555
H28 C17 0.990 1_555 1_555
H29 C17 0.990 1_555 1_555
C18 C17 1.529 1_555 1_555
H30 C18 0.990 1_555 1_555
H31 C18 0.990 1_555 1_555
C19 C14 1.535 1_555 1_555
H32 C19 0.990 1_555 1_555
H33 C19 0.990 1_555 1_555
C20 N1 1.135 1_555 1_555
C21 C20 1.455 1_555 1_555
H34 C21 0.980 1_555 1_555
H35 C21 0.980 1_555 1_555
H36 C21 0.980 1_555 1_555
C22 P2 1.855 1_555 1_555
H37 C22 1.001 1_555 1_555
C23 C22 1.536 1_555 1_555
H38 C23 0.991 1_555 1_555
H39 C23 0.989 1_555 1_555
C24 C23 1.536 1_555 1_555
H40 C24 0.991 1_555 1_555
H41 C24 0.990 1_555 1_555
C25 C24 1.517 1_555 1_555
H42 C25 0.990 1_555 1_555
H43 C25 0.990 1_555 1_555
C26 C25 1.523 1_555 1_555
H44 C26 0.990 1_555 1_555
H45 C26 0.990 1_555 1_555
C27 C22 1.532 1_555 1_555
H46 C27 0.991 1_555 1_555
H47 C27 0.989 1_555 1_555
C28 P2 1.863 1_555 1_555
H48 C28 1.001 1_555 1_555
C29 C28 1.539 1_555 1_555
H49 C29 0.990 1_555 1_555
H50 C29 0.990 1_555 1_555
C30 C29 1.530 1_555 1_555
H51 C30 0.989 1_555 1_555
H52 C30 0.990 1_555 1_555
C31 C30 1.523 1_555 1_555
H53 C31 0.990 1_555 1_555
H54 C31 0.991 1_555 1_555
C32 C31 1.522 1_555 1_555
H55 C32 0.990 1_555 1_555
H56 C32 0.991 1_555 1_555
C33 C28 1.538 1_555 1_555
H57 C33 0.990 1_555 1_555
H58 C33 0.990 1_555 1_555
C34 P2 1.854 1_555 1_555
H59 C34 1.000 1_555 1_555
C35 C34 1.539 1_555 1_555
H60 C35 0.990 1_555 1_555
H61 C35 0.990 1_555 1_555
C36 C35 1.529 1_555 1_555
H62 C36 0.991 1_555 1_555
H63 C36 0.990 1_555 1_555
C37 C36 1.524 1_555 1_555
H64 C37 0.990 1_555 1_555
H65 C37 0.989 1_555 1_555
C38 C37 1.524 1_555 1_555
H66 C38 0.990 1_555 1_555
H67 C38 0.990 1_555 1_555
C39 C34 1.538 1_555 1_555
H68 C39 0.989 1_555 1_555
H69 C39 0.990 1_555 1_555
S1 O1 1.427 1_555 1_555
F1 C40 1.330 1_555 1_555
F2 C40 1.342 1_555 1_555
F3 C40 1.320 1_555 1_555
O2 S1 1.431 1_555 1_555
O3 S1 1.427 1_555 1_555
C40 S1 1.821 1_555 1_555
C6 C7 1.528 1_555 1_555
C12 C13 1.530 1_555 1_555
C18 C19 1.532 1_555 1_555
C26 C27 1.535 1_555 1_555
C32 C33 1.533 1_555 1_555
C38 C39 1.530 1_555 1_555
#END

data_CSD_CIF_GAJYIC
_audit_creation_date 2016-01-28
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD GAJYIC
_database_code_depnum_ccdc_archive 'CCDC 1417885'
_chemical_formula_sum 'C38 H66 Cl1 N1 O1 P2 Ru1'
_chemical_formula_moiety
;
C38 H66 Cl1 N1 O1 P2 Ru1
;
_journal_coden_Cambridge 579
_journal_volume 35
_journal_year 2016
_journal_page_first 100
_journal_name_full 'Organometallics '
loop_
_publ_author_name
"T.J.Morsing"
"A.Reinholdt"
"S.P.A.Sauer"
"J.Bendix"
_chemical_name_systematic
;
carbide-chloro-cyanato-bis(tricyclohexylphosphine)-ruthenium
;
_cell_volume   3785.900
_exptl_crystal_colour 'orange'
_exptl_crystal_density_diffrn 1.318
_exptl_crystal_description 'Plate'
_diffrn_ambient_temperature 122
_refine_special_details
;
C2,Cl1,N1,O1 and C2A,Cl1A,N1A,O1A disordered over two sites with occupancies 
0.789:0.211; C34,C35,C37,C38 and C34A,C35A,C37A,C38A disordered over two 
sites with occupancies 0.673:0.327.
;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0293
_refine_ls_wR_factor_gt 0.0293
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 13.1947(4)
_cell_length_b 23.4389(7)
_cell_length_c 13.5623(4)
_cell_angle_alpha 90
_cell_angle_beta 115.497(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
P 1.05
Ru 1.46
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ru1 Ru 0.21102(2) 0.34230(2) 0.27187(2)
P1 P 0.18700(5) 0.32241(2) 0.08791(4)
P2 P 0.18964(5) 0.37730(2) 0.43026(4)
Cl1 Cl 0.26446(7) 0.43722(4) 0.25024(6)
N1 N 0.1008(3) 0.28075(18) 0.2555(3)
C1 C 0.2843(2) 0.34755(11) -0.06008(18)
H1 H 0.30880 0.30770 -0.06140
H2 H 0.20580 0.35120 -0.11600
C2 C 0.3074(2) 0.15543(10) 0.11491(19)
H3 H 0.26410 0.13930 0.15240
H4 H 0.38540 0.14100 0.15210
C3 C 0.16803(18) 0.31834(9) 0.51052(17)
H5 H 0.10910 0.29340 0.45570
C4 C 0.41208(18) 0.35761(10) 0.14026(18)
H6 H 0.41530 0.36760 0.21250
H7 H 0.44050 0.31820 0.14440
C5 C 0.1377(2) 0.16022(10) -0.06502(19)
H8 H 0.08850 0.14380 -0.03400
H9 H 0.10720 0.14880 -0.14270
C6 C 0.33302(19) 0.31069(10) 0.33643(17)
C7 C 0.30667(19) 0.42409(10) 0.51842(18)
H10 H 0.29760 0.45970 0.47480
C8 C 0.04900(17) 0.34763(9) -0.01507(17)
H11 H 0.04330 0.33710 -0.08870
C9 C 0.13593(19) 0.22526(9) -0.05772(17)
H12 H 0.05750 0.23900 -0.09460
H13 H 0.17840 0.24200 -0.09570
C10 C 0.29014(18) 0.36084(10) 0.05304(17)
H14 H 0.26920 0.40200 0.04990
C11 C 0.1238(2) 0.33315(10) 0.59511(19)
H15 H 0.18080 0.35570 0.65510
H16 H 0.05490 0.35650 0.56040
C12 C 0.30773(18) 0.22032(9) 0.12208(18)
H17 H 0.35560 0.23620 0.08920
H18 H 0.34020 0.23200 0.19980
C13 C -0.0424(2) 0.38821(11) 0.3104(2)
H19 H -0.04850 0.35200 0.34500
H20 H -0.03320 0.37870 0.24350
C14 C 0.2724(2) 0.28046(11) 0.5635(2)
H21 H 0.30070 0.27080 0.50870
H22 H 0.33230 0.30160 0.62370
C15 C 0.2450(3) 0.22586(12) 0.6079(2)
H23 H 0.18890 0.20350 0.54690
H24 H 0.31380 0.20240 0.64320
C16 C -0.04828(18) 0.3182(1) -0.00155(18)
H25 H -0.04170 0.27640 -0.00690
H26 H -0.04360 0.32700 0.07170
C17 C 0.4858(2) 0.39859(10) 0.11231(19)
H27 H 0.56450 0.39500 0.16790
H28 H 0.46100 0.43830 0.11460
O1 O 0.0191(2) 0.19861(11) 0.29950(19)
C18 C 0.18861(18) 0.24488(9) 0.06275(17)
H29 H 0.14320 0.22660 0.09710
C19 C 0.2554(2) 0.13621(10) -0.0042(2)
H30 H 0.30280 0.14930 -0.03980
H31 H 0.25230 0.09400 -0.00750
C20 C -0.16181(19) 0.33807(11) -0.08901(19)
H32 H -0.16920 0.32620 -0.16180
H33 H -0.22280 0.31960 -0.07660
C21 C 0.0669(2) 0.47922(11) 0.3403(2)
H34 H 0.13140 0.50110 0.39380
H35 H 0.07930 0.47350 0.27400
C22 C 0.3593(2) 0.38823(12) -0.0872(2)
H36 H 0.35710 0.37760 -0.15880
H37 H 0.32990 0.42760 -0.09320
C23 C 0.3011(8) 0.4439(4) 0.6237(7)
H38 H 0.22780 0.46260 0.60450
H39 H 0.30520 0.41000 0.66890
C24 C -0.1505(2) 0.42297(12) 0.2791(2)
H40 H -0.21470 0.40150 0.22450
H41 H -0.16440 0.42860 0.34460
C25 C 0.0978(2) 0.27836(10) 0.6412(2)
H42 H 0.07240 0.28840 0.69790
H43 H 0.03580 0.25780 0.58200
C26 C 0.1989(2) 0.23930(11) 0.6906(2)
H44 H 0.17700 0.20340 0.71480
H45 H 0.25790 0.25790 0.75550
C27 C 0.5032(2) 0.46175(12) 0.7171(2)
H46 H 0.51590 0.42810 0.76520
H47 H 0.56050 0.49080 0.75770
C28 C -0.0410(2) 0.51325(11) 0.3108(2)
H48 H -0.05000 0.52180 0.37810
H49 H -0.03570 0.54990 0.27710
C29 C 0.0360(2) 0.41282(10) -0.0131(2)
H50 H 0.04370 0.42470 0.05990
H51 H 0.09640 0.43150 -0.02610
C30 C 0.5173(8) 0.4436(4) 0.6118(8)
H52 H 0.51400 0.47790 0.56780
H53 H 0.59150 0.42540 0.63340
C31 C -0.1743(2) 0.40265(12) -0.0871(2)
H54 H -0.24650 0.41440 -0.14720
H55 H -0.17470 0.41430 -0.01720
C32 C -0.1425(2) 0.48067(12) 0.2322(2)
H56 H -0.13710 0.47520 0.16220
H57 H -0.21130 0.50300 0.21730
C33 C -0.0781(2) 0.43216(10) -0.1001(2)
H58 H -0.08530 0.47400 -0.09460
H59 H -0.08280 0.42360 -0.17340
C34 C 0.4801(2) 0.38659(12) -0.0005(2)
H60 H 0.52490 0.41550 -0.01780
H61 H 0.51280 0.34860 -0.00060
C35 C 0.06068(19) 0.42111(10) 0.38912(17)
H62 H 0.05000 0.42860 0.45660
C36 C 0.3932(7) 0.4846(3) 0.6902(6)
H63 H 0.38380 0.52050 0.64860
H64 H 0.38680 0.49380 0.75850
C37 C 0.4254(5) 0.4024(3) 0.5437(6)
H65 H 0.43780 0.36560 0.58310
H66 H 0.43050 0.39530 0.47400
C38 C 0.0602(3) 0.23814(13) 0.2786(2)
H67? H 0.32270 0.45110 0.46980
H68? H 0.56880 0.48760 0.74830
H69? H 0.50220 0.43780 0.77680
Cl2? Cl 0.0864(5) 0.2653(2) 0.2571(6)
N2? N 0.2343(10) 0.4231(2) 0.2413(7)
C39? C 0.2609(8) 0.4719(3) 0.2775(8)
O2? O 0.2751(6) 0.5203(2) 0.3003(6)
C40? C 0.5111(15) 0.4277(9) 0.6376(15)
H70? H 0.58020 0.40450 0.67200
H71? H 0.51980 0.45280 0.58300
C41? C 0.4109(12) 0.3869(6) 0.5767(10)
H72? H 0.429(4) 0.3597(17) 0.531(3)
C42? C 0.3846(15) 0.4999(6) 0.6601(14)
H73? H 0.37320 0.52130 0.71750
H74? H 0.39050 0.52770 0.60800
C43? C 0.2818(17) 0.4592(9) 0.5986(18)
H75? H 0.27030 0.43400 0.65140
H76? H 0.21270 0.48190 0.55950
H77? H 0.434(3) 0.3715(11) 0.6512(14)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ru1 P1 2.421 1_555 1_555
P1 C8 1.851 1_555 1_555
P2 Ru1 2.427 1_555 1_555
Cl1 Ru1 2.390 1_555 1_555
N1 Ru1 1.992 1_555 1_555
C1 H1 0.991 1_555 1_555
H2 C1 0.989 1_555 1_555
C2 H3 0.989 1_555 1_555
H4 C2 0.991 1_555 1_555
C3 P2 1.856 1_555 1_555
H5 C3 1.001 1_555 1_555
C4 H6 0.990 1_555 1_555
H7 C4 0.989 1_555 1_555
C5 H8 0.991 1_555 1_555
H9 C5 0.989 1_555 1_555
C6 Ru1 1.641 1_555 1_555
C7 P2 1.851 1_555 1_555
H10 C7 1.000 1_555 1_555
C8 H11 1.000 1_555 1_555
C9 C5 1.529 1_555 1_555
H12 C9 0.990 1_555 1_555
H13 C9 0.991 1_555 1_555
C10 P1 1.855 1_555 1_555
H14 C10 0.999 1_555 1_555
C11 C3 1.534 1_555 1_555
H15 C11 0.990 1_555 1_555
H16 C11 0.990 1_555 1_555
C12 C2 1.524 1_555 1_555
H17 C12 0.989 1_555 1_555
H18 C12 0.990 1_555 1_555
C13 H19 0.990 1_555 1_555
H20 C13 0.991 1_555 1_555
C14 C3 1.533 1_555 1_555
H21 C14 0.991 1_555 1_555
H22 C14 0.991 1_555 1_555
C15 C14 1.523 1_555 1_555
H23 C15 0.990 1_555 1_555
H24 C15 0.991 1_555 1_555
C16 C8 1.536 1_555 1_555
H25 C16 0.989 1_555 1_555
H26 C16 0.990 1_555 1_555
C17 C4 1.526 1_555 1_555
H27 C17 0.990 1_555 1_555
H28 C17 0.992 1_555 1_555
O1 C38 1.168 1_555 1_555
C18 P1 1.851 1_555 1_555
H29 C18 1.000 1_555 1_555
C19 C2 1.526 1_555 1_555
H30 C19 0.989 1_555 1_555
H31 C19 0.990 1_555 1_555
C20 C16 1.529 1_555 1_555
H32 C20 0.989 1_555 1_555
H33 C20 0.990 1_555 1_555
C21 H34 0.991 1_555 1_555
H35 C21 0.990 1_555 1_555
C22 C1 1.529 1_555 1_555
H36 C22 0.991 1_555 1_555
H37 C22 0.991 1_555 1_555
C23 C7 1.533 1_555 1_555
H38 C23 0.989 1_555 1_555
H39 C23 0.991 1_555 1_555
C24 C13 1.535 1_555 1_555
H40 C24 0.990 1_555 1_555
H41 C24 0.990 1_555 1_555
C25 C11 1.530 1_555 1_555
H42 C25 0.990 1_555 1_555
H43 C25 0.990 1_555 1_555
C26 C15 1.521 1_555 1_555
H44 C26 0.990 1_555 1_555
H45 C26 0.990 1_555 1_555
C27 H46 0.991 1_555 1_555
H47 C27 0.990 1_555 1_555
C28 C21 1.527 1_555 1_555
H48 C28 0.990 1_555 1_555
H49 C28 0.990 1_555 1_555
C29 C8 1.539 1_555 1_555
H50 C29 0.991 1_555 1_555
H51 C29 0.989 1_555 1_555
C30 C27 1.576 1_555 1_555
H52 C30 0.991 1_555 1_555
H53 C30 0.990 1_555 1_555
C31 C20 1.524 1_555 1_555
H54 C31 0.990 1_555 1_555
H55 C31 0.989 1_555 1_555
C32 C24 1.517 1_555 1_555
H56 C32 0.990 1_555 1_555
H57 C32 0.990 1_555 1_555
C33 C29 1.528 1_555 1_555
H58 C33 0.991 1_555 1_555
H59 C33 0.990 1_555 1_555
C34 C17 1.525 1_555 1_555
H60 C34 0.991 1_555 1_555
H61 C34 0.990 1_555 1_555
C35 P2 1.856 1_555 1_555
H62 C35 1.000 1_555 1_555
C36 C23 1.502 1_555 1_555
H63 C36 0.991 1_555 1_555
H64 C36 0.989 1_555 1_555
C37 C7 1.539 1_555 1_555
H65 C37 0.990 1_555 1_555
H66 C37 0.990 1_555 1_555
C38 N1 1.236 1_555 1_555
C1 C10 1.535 1_555 1_555
C4 C10 1.535 1_555 1_555
C5 C19 1.519 1_555 1_555
C9 C18 1.545 1_555 1_555
C12 C18 1.536 1_555 1_555
C13 C35 1.528 1_555 1_555
C21 C35 1.532 1_555 1_555
C22 C34 1.520 1_555 1_555
C25 C26 1.516 1_555 1_555
C27 C36 1.439 1_555 1_555
C28 C32 1.511 1_555 1_555
C30 C37 1.514 1_555 1_555
C31 C33 1.521 1_555 1_555
#END

data_CSD_CIF_IDOZOQ
_audit_creation_date 2002-05-01
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD IDOZOQ
_database_code_depnum_ccdc_archive 'CCDC 180570'
_chemical_formula_sum 'C46 H65 Cl2 N2 P1 Ru1'
_chemical_formula_moiety
;
C40 H59 Cl2 N2 P1 Ru1,C6 H6
;
_journal_coden_Cambridge 4
_journal_volume 124
_journal_year 2002
_journal_page_first 1580
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"R.G.Carlson"
"M.A.Gile"
"J.A.Heppert"
"M.H.Mason"
"D.R.Powell"
"D.V.Velde"
"J.M.Vilain"
_chemical_name_systematic
;
(Carbido)-dichloro-(tricyclohexylphosphine)-(1,3-dimesityl-4,5-dihydroimidazol
-2-ylidene)-ruthenium benzene solvate
;
_cell_volume   4322.547
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.305
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0327
_refine_ls_wR_factor_gt 0.0327
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,1/2+z
3 -x,-y,-z
4 -1/2-x,-1/2+y,-1/2-z
_cell_length_a 11.7787(4)
_cell_length_b 21.2005(8)
_cell_length_c 17.3676(7)
_cell_angle_alpha 90
_cell_angle_beta 94.669(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
P 1.05
Ru 1.36
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ru1 Ru 0.490193(9) 0.028308(5) 0.751269(6)
P1 P 0.49487(3) 0.137890(17) 0.79117(2)
Cl1 Cl 0.59469(3) 0.000901(17) 0.86942(2)
Cl2 Cl 0.32543(3) 0.054184(17) 0.66969(2)
C1 C 0.38236(12) 0.15667(7) 0.85641(8)
H1 H 0.39880 0.20000 0.87720
C2 C 0.38699(16) 0.11208(9) 0.92563(11)
H2 H 0.46490 0.11210 0.95170
H3 H 0.36930 0.06860 0.90750
C3 C 0.30151(18) 0.13221(11) 0.98336(12)
H4 H 0.30320 0.10140 1.02630
H5 H 0.32360 0.17390 1.00530
C4 C 0.18078(16) 0.13588(9) 0.94364(12)
H6 H 0.15520 0.09310 0.92710
H7 H 0.12810 0.15190 0.98070
C5 C 0.17694(14) 0.17915(9) 0.87376(11)
H8 H 0.19540 0.22280 0.89100
H9 H 0.09900 0.17920 0.84780
C6 C 0.26112(14) 0.15809(10) 0.81658(10)
H10 H 0.25810 0.18760 0.77230
H11 H 0.24010 0.11560 0.79670
C7 C 0.62803(12) 0.16001(7) 0.84872(9)
H12 H 0.63650 0.12870 0.89190
C8 C 0.63052(18) 0.22439(10) 0.88759(18)
H13 H 0.56560 0.22790 0.92010
H14 H 0.62210 0.25770 0.84760
C9 C 0.74231(17) 0.23438(10) 0.93779(15)
H15 H 0.74320 0.27730 0.96020
H16 H 0.74700 0.20370 0.98090
C10 C 0.84321(17) 0.22635(10) 0.89183(12)
H17 H 0.91410 0.23190 0.92580
H18 H 0.84170 0.25880 0.85080
C11 C 0.84152(17) 0.16187(16) 0.85602(16)
H19 H 0.84760 0.12960 0.89730
H20 H 0.90800 0.15720 0.82510
C12 C 0.73202(17) 0.15114(17) 0.80414(14)
H21 H 0.72900 0.18120 0.76040
H22 H 0.73210 0.10790 0.78280
C13 C 0.46546(13) 0.19219(7) 0.70855(8)
H23 H 0.39000 0.17840 0.68370
C14 C 0.5477(2) 0.18612(10) 0.64513(12)
H24 H 0.62340 0.20260 0.66430
H25 H 0.55650 0.14110 0.63190
C15 C 0.5038(2) 0.22267(9) 0.57284(11)
H26 H 0.56010 0.21980 0.53370
H27 H 0.43180 0.20340 0.55070
C16 C 0.48322(14) 0.29142(7) 0.59128(9)
H28 H 0.55670 0.31200 0.60760
H29 H 0.44970 0.31320 0.54440
C17 C 0.4038(2) 0.29730(9) 0.65482(11)
H30 H 0.32820 0.28000 0.63670
H31 H 0.39400 0.34240 0.66740
C18 C 0.44992(19) 0.26193(8) 0.72754(10)
H32 H 0.52390 0.28030 0.74740
H33 H 0.39610 0.26620 0.76810
C19 C 0.45255(13) -0.06849(7) 0.73948(8)
N1 N 0.36308(11) -0.09768(6) 0.76697(8)
C20 C 0.36619(17) -0.16675(8) 0.75801(12)
H34 H 0.29730 -0.18230 0.72740
H35 H 0.37290 -0.18810 0.80880
C21 C 0.47274(16) -0.17691(8) 0.71507(12)
H36 H 0.52770 -0.20500 0.74440
H37 H 0.45340 -0.19500 0.66310
N2 N 0.51848(12) -0.11220(6) 0.70994(8)
C22 C 0.26436(13) -0.06983(7) 0.79666(9)
C23 C 0.16866(14) -0.05809(8) 0.74572(10)
C24 C 0.07060(15) -0.03505(8) 0.77696(12)
H38 H 0.00570 -0.02520 0.74300
C25 C 0.06538(16) -0.02626(8) 0.85572(13)
C26 C 0.16111(15) -0.03979(8) 0.90461(11)
H39 H 0.15850 -0.03370 0.95860
C27 C 0.26161(14) -0.06225(7) 0.87660(9)
C28 C 0.16527(16) -0.07305(10) 0.66111(11)
H40 H 0.24270 -0.07170 0.64440
H41 H 0.11770 -0.04190 0.63190
H42 H 0.13320 -0.11530 0.65180
C29 C -0.04401(18) -0.00433(12) 0.88794(16)
H43 H -0.07350 -0.03800 0.91950
H44 H -0.10060 0.00590 0.84520
H45 H -0.02850 0.03330 0.91990
C30 C 0.35981(16) -0.08155(9) 0.93224(10)
H46 H 0.35880 -0.12740 0.93920
H47 H 0.35310 -0.06080 0.98210
H48 H 0.43150 -0.06900 0.91170
C31 C 0.61211(13) -0.10133(7) 0.66381(9)
C32 C 0.72353(14) -0.11000(7) 0.69613(10)
C33 C 0.81176(14) -0.10040(8) 0.64858(10)
H49 H 0.88820 -0.10580 0.66950
C34 C 0.79127(15) -0.08305(9) 0.57135(11)
C35 C 0.67909(15) -0.07613(8) 0.54094(10)
H50 H 0.66430 -0.06490 0.48810
C36 C 0.58781(14) -0.08535(7) 0.58601(9)
C37 C 0.74781(17) -0.12894(9) 0.77943(10)
H51 H 0.82920 -0.12370 0.79460
H52 H 0.72640 -0.17320 0.78580
H53 H 0.70360 -0.10230 0.81210
C38 C 0.88810(17) -0.07130(12) 0.52135(13)
H54 H 0.92320 -0.03040 0.53480
H55 H 0.85880 -0.07110 0.46690
H56 H 0.94510 -0.10480 0.52990
C39 C 0.46725(15) -0.07677(9) 0.55159(10)
H57 H 0.43230 -0.04110 0.57670
H58 H 0.42350 -0.11520 0.55960
H59 H 0.46750 -0.06840 0.49610
C40 C 0.59302(14) 0.03502(7) 0.69267(10)
C41 C 1.0043(2) 0.11601(11) 0.66570(14)
H60 H 1.05590 0.09290 0.69990
C42 C 1.0339(3) 0.17461(12) 0.64108(17)
H61 H 1.10620 0.19180 0.65780
C43 C 0.9589(3) 0.20897(14) 0.5918(2)
H62 H 0.97840 0.25010 0.57550
C44 C 0.8550(3) 0.18238(16) 0.5666(2)
H63 H 0.80350 0.20530 0.53210
C45 C 0.8252(2) 0.12316(14) 0.59083(17)
H64 H 0.75400 0.10520 0.57300
C46 C 0.8997(2) 0.09019(12) 0.64115(14)
H65 H 0.87920 0.04970 0.65900
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ru1 P1 2.424 1_555 1_555
P1 C1 1.856 1_555 1_555
Cl1 Ru1 2.377 1_555 1_555
Cl2 Ru1 2.372 1_555 1_555
C1 H1 1.000 1_555 1_555
C2 C1 1.527 1_555 1_555
H2 C2 0.990 1_555 1_555
H3 C2 0.991 1_555 1_555
C3 C2 1.538 1_555 1_555
H4 C3 0.990 1_555 1_555
H5 C3 0.989 1_555 1_555
C4 C3 1.531 1_555 1_555
H6 C4 0.991 1_555 1_555
H7 C4 0.990 1_555 1_555
C5 C4 1.519 1_555 1_555
H8 C5 0.991 1_555 1_555
H9 C5 0.989 1_555 1_555
C6 C1 1.536 1_555 1_555
H10 C6 0.990 1_555 1_555
H11 C6 0.989 1_555 1_555
C7 P1 1.850 1_555 1_555
H12 C7 1.000 1_555 1_555
C8 C7 1.522 1_555 1_555
H13 C8 0.990 1_555 1_555
H14 C8 0.990 1_555 1_555
C9 C8 1.534 1_555 1_555
H15 C9 0.989 1_555 1_555
H16 C9 0.990 1_555 1_555
C10 C9 1.494 1_555 1_555
H17 C10 0.989 1_555 1_555
H18 C10 0.990 1_555 1_555
C11 C10 1.501 1_555 1_555
H19 C11 0.989 1_555 1_555
H20 C11 0.990 1_555 1_555
C12 C7 1.513 1_555 1_555
H21 C12 0.990 1_555 1_555
H22 C12 0.989 1_555 1_555
C13 P1 1.850 1_555 1_555
H23 C13 1.000 1_555 1_555
C14 C13 1.530 1_555 1_555
H24 C14 0.990 1_555 1_555
H25 C14 0.989 1_555 1_555
C15 C14 1.529 1_555 1_555
H26 C15 0.989 1_555 1_555
H27 C15 0.990 1_555 1_555
C16 C15 1.516 1_555 1_555
H28 C16 0.990 1_555 1_555
H29 C16 0.990 1_555 1_555
C17 C16 1.509 1_555 1_555
H30 C17 0.990 1_555 1_555
H31 C17 0.990 1_555 1_555
C18 C13 1.529 1_555 1_555
H32 C18 0.990 1_555 1_555
H33 C18 0.989 1_555 1_555
C19 Ru1 2.106 1_555 1_555
N1 C19 1.343 1_555 1_555
C20 N1 1.473 1_555 1_555
H34 C20 0.990 1_555 1_555
H35 C20 0.989 1_555 1_555
C21 C20 1.526 1_555 1_555
H36 C21 0.990 1_555 1_555
H37 C21 0.990 1_555 1_555
N2 C19 1.338 1_555 1_555
C22 N1 1.437 1_555 1_555
C23 C22 1.397 1_555 1_555
C24 C23 1.403 1_555 1_555
H38 C24 0.950 1_555 1_555
C25 C24 1.387 1_555 1_555
C26 C25 1.385 1_555 1_555
H39 C26 0.949 1_555 1_555
C27 C22 1.401 1_555 1_555
C28 C23 1.501 1_555 1_555
H40 C28 0.980 1_555 1_555
H41 C28 0.980 1_555 1_555
H42 C28 0.980 1_555 1_555
C29 C25 1.519 1_555 1_555
H43 C29 0.981 1_555 1_555
H44 C29 0.981 1_555 1_555
H45 C29 0.981 1_555 1_555
C30 C27 1.502 1_555 1_555
H46 C30 0.980 1_555 1_555
H47 C30 0.980 1_555 1_555
H48 C30 0.980 1_555 1_555
C31 N2 1.434 1_555 1_555
C32 C31 1.397 1_555 1_555
C33 C32 1.394 1_555 1_555
H49 C33 0.950 1_555 1_555
C34 C33 1.393 1_555 1_555
C35 C34 1.390 1_555 1_555
H50 C35 0.950 1_555 1_555
C36 C31 1.400 1_555 1_555
C37 C32 1.506 1_555 1_555
H51 C37 0.980 1_555 1_555
H52 C37 0.980 1_555 1_555
H53 C37 0.980 1_555 1_555
C38 C34 1.509 1_555 1_555
H54 C38 0.981 1_555 1_555
H55 C38 0.980 1_555 1_555
H56 C38 0.980 1_555 1_555
C39 C36 1.506 1_555 1_555
H57 C39 0.980 1_555 1_555
H58 C39 0.980 1_555 1_555
H59 C39 0.980 1_555 1_555
C40 Ru1 1.650 1_555 1_555
C41 H60 0.951 1_555 1_555
C42 C41 1.368 1_555 1_555
H61 C42 0.950 1_555 1_555
C43 C42 1.386 1_555 1_555
H62 C43 0.951 1_555 1_555
C44 C43 1.386 1_555 1_555
H63 C44 0.951 1_555 1_555
C45 C44 1.379 1_555 1_555
H64 C45 0.950 1_555 1_555
C46 C41 1.383 1_555 1_555
H65 C46 0.951 1_555 1_555
C5 C6 1.526 1_555 1_555
C11 C12 1.529 1_555 1_555
C17 C18 1.530 1_555 1_555
C21 N2 1.479 1_555 1_555
C26 C27 1.399 1_555 1_555
C35 C36 1.394 1_555 1_555
C45 C46 1.378 1_555 1_555
#END

data_CSD_CIF_OGONON
_audit_creation_date 2003-01-24
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD OGONON
_database_code_depnum_ccdc_archive 'CCDC 190234'
_chemical_formula_sum 'C43 H72 Cl2 P2 Ru1'
_chemical_formula_moiety
;
C37 H66 Cl2 P2 Ru1,C6 H6
;
_journal_coden_Cambridge 182
_journal_year 2002
_journal_page_first 2524
_journal_name_full 'Chem.Commun. '
loop_
_publ_author_name
"A.Hejl"
"T.M.Trnka"
"M.W.Day"
"R.H.Grubbs"
_chemical_name_systematic
;
Carbido-dichloro-bis(tricyclohexylphosphine)-ruthenium benzene solvate
;
_cell_volume   4227.288
_exptl_crystal_colour 'pale yellow'
_exptl_crystal_density_diffrn 1.293
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 98
_diffrn_special_details
;
Non-merohedrally twinned crystal

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0904
_refine_ls_wR_factor_gt 0.0904
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,1/2+z
3 -x,-y,-z
4 -1/2-x,-1/2+y,-1/2-z
_cell_length_a 9.9665(7)
_cell_length_b 19.7371(15)
_cell_length_c 21.5048(16)
_cell_angle_alpha 90
_cell_angle_beta 92.128(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
P 1.05
Ru 1.30
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ru1 Ru 0.61036(5) 0.83188(2) 0.08018(2)
Cl1 Cl 0.82334(14) 0.81181(7) 0.03686(7)
Cl2 Cl 0.40059(14) 0.80333(8) 0.12139(7)
P1 P 0.70536(15) 0.80637(7) 0.18315(7)
P2 P 0.51062(15) 0.81614(7) -0.02346(7)
C1 C 0.6084(6) 0.9145(3) 0.0835(3)
C2 C 0.6098(6) 0.8389(3) 0.2492(3)
H1 H 0.52280 0.81370 0.24720
C3 C 0.6752(7) 0.8208(3) 0.3123(3)
H2 H 0.76110 0.84570 0.31780
H3 H 0.69540 0.77170 0.31340
C4 C 0.5852(7) 0.8383(3) 0.3656(3)
H4 H 0.50360 0.80970 0.36290
H5 H 0.63320 0.82850 0.40570
C5 C 0.5453(6) 0.9118(3) 0.3635(3)
H6 H 0.62580 0.94030 0.37160
H7 H 0.48140 0.92100 0.39670
C6 C 0.4807(7) 0.9308(3) 0.3009(3)
H8 H 0.46120 0.98000 0.30040
H9 H 0.39450 0.90640 0.29510
C7 C 0.5714(6) 0.9136(3) 0.2464(3)
H10 H 0.65340 0.94190 0.24910
H11 H 0.52310 0.92350 0.20640
C8 C 0.7108(6) 0.7134(3) 0.1979(3)
H12 H 0.77150 0.70620 0.23540
C9 C 0.5766(6) 0.6810(3) 0.2119(3)
H13 H 0.53830 0.70380 0.24820
H14 H 0.51320 0.68710 0.17580
C10 C 0.5927(7) 0.6057(3) 0.2256(3)
H15 H 0.50360 0.58590 0.23320
H16 H 0.64980 0.59980 0.26390
C11 C 0.6558(7) 0.5681(3) 0.1723(3)
H17 H 0.59470 0.56970 0.13490
H18 H 0.67020 0.52010 0.18380
C12 C 0.7885(8) 0.6006(3) 0.1579(4)
H19 H 0.85220 0.59440 0.19390
H20 H 0.82640 0.57750 0.12160
C13 C 0.7742(7) 0.6762(3) 0.1438(3)
H21 H 0.86370 0.69570 0.13650
H22 H 0.71740 0.68250 0.10550
C14 C 0.8822(5) 0.8333(3) 0.1901(3)
H23 H 0.92090 0.81920 0.14980
C15 C 0.9761(6) 0.8034(3) 0.2393(3)
H24 H 0.97030 0.75330 0.23770
H25 H 0.94840 0.81820 0.28090
C16 C 1.1215(6) 0.8252(3) 0.2300(3)
H26 H 1.17950 0.80720 0.26440
H27 H 1.15250 0.80570 0.19060
C17 C 1.1357(6) 0.9026(3) 0.2278(3)
H28 H 1.11980 0.92160 0.26950
H29 H 1.22840 0.91450 0.21680
C18 C 1.0380(6) 0.9338(3) 0.1810(3)
H30 H 1.04370 0.98380 0.18420
H31 H 1.06370 0.92080 0.13860
C19 C 0.8943(6) 0.9119(3) 0.1904(3)
H32 H 0.83520 0.93100 0.15690
H33 H 0.86430 0.92970 0.23060
C20 C 0.3312(5) 0.8404(3) -0.0285(3)
H34 H 0.28440 0.80840 -0.00050
C21 C 0.3042(6) 0.9124(3) -0.0027(3)
H35 H 0.34810 0.91740 0.03920
H36 H 0.34200 0.94700 -0.03040
C22 C 0.1519(6) 0.9228(3) 0.0013(3)
H37 H 0.11650 0.89060 0.03190
H38 H 0.13440 0.96920 0.01630
C23 C 0.0784(6) 0.9123(3) -0.0610(3)
H39 H -0.01940 0.91650 -0.05570
H40 H 0.10570 0.94790 -0.09040
C24 C 0.1083(6) 0.8437(3) -0.0878(3)
H41 H 0.06430 0.83970 -0.12970
H42 H 0.07120 0.80800 -0.06110
C25 C 0.2599(6) 0.8332(3) -0.0926(3)
H43 H 0.27720 0.78750 -0.10950
H44 H 0.29620 0.86700 -0.12150
C26 C 0.5087(6) 0.7253(3) -0.0472(3)
H45 H 0.46620 0.72350 -0.09000
C27 C 0.4239(6) 0.6797(3) -0.0061(3)
H46 H 0.33180 0.69820 -0.00440
H47 H 0.46360 0.67880 0.03670
C28 C 0.4185(6) 0.6071(3) -0.0328(3)
H48 H 0.36790 0.57780 -0.00470
H49 H 0.36980 0.60780 -0.07380
C29 C 0.5582(6) 0.5773(3) -0.0405(3)
H50 H 0.60280 0.57060 0.00090
H51 H 0.55020 0.53250 -0.06110
C30 C 0.6426(6) 0.6241(3) -0.0792(3)
H52 H 0.60330 0.62630 -0.12210
H53 H 0.73440 0.60530 -0.08130
C31 C 0.6506(6) 0.6957(3) -0.0519(3)
H54 H 0.70440 0.72500 -0.07880
H55 H 0.69560 0.69430 -0.01010
C32 C 0.6054(6) 0.8570(3) -0.0855(2)
H56 H 0.70200 0.84810 -0.07420
C33 C 0.5847(6) 0.8298(3) -0.1514(3)
H57 H 0.49200 0.84000 -0.16680
H58 H 0.59620 0.78000 -0.15110
C34 C 0.6841(7) 0.8614(3) -0.1950(3)
H59 H 0.77660 0.84870 -0.18120
H60 H 0.66740 0.84350 -0.23760
C35 C 0.6708(6) 0.9380(3) -0.1957(3)
H61 H 0.73940 0.95770 -0.22250
H62 H 0.58110 0.95080 -0.21330
C36 C 0.6889(6) 0.9663(3) -0.1300(3)
H63 H 0.67470 1.01600 -0.13110
H64 H 0.78210 0.95780 -0.11440
C37 C 0.5914(6) 0.9345(3) -0.0856(3)
H65 H 0.49830 0.94710 -0.09850
H66 H 0.60990 0.95210 -0.04300
C38 C 0.1122(7) 0.6928(3) 0.0838(3)
H67 H 0.09940 0.74050 0.08580
C39 C 0.0430(7) 0.6560(3) 0.0396(3)
H68 H -0.01850 0.67780 0.01140
C40 C 0.0624(7) 0.5871(4) 0.0360(3)
H69 H 0.01480 0.56150 0.00490
C41 C 0.1506(7) 0.5549(4) 0.0773(4)
H70 H 0.16360 0.50730 0.07480
C42 C 0.2212(7) 0.5932(4) 0.1231(3)
H71 H 0.28230 0.57160 0.15170
C43 C 0.2011(7) 0.6615(4) 0.1260(3)
H72 H 0.24790 0.68770 0.15690
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ru1 Cl1 2.383 1_555 1_555
Cl2 Ru1 2.369 1_555 1_555
P1 Ru1 2.428 1_555 1_555
P2 Ru1 2.426 1_555 1_555
C1 Ru1 1.632 1_555 1_555
C2 P1 1.854 1_555 1_555
H1 C2 0.999 1_555 1_555
C3 C2 1.526 1_555 1_555
H2 C3 0.990 1_555 1_555
H3 C3 0.990 1_555 1_555
C4 C3 1.521 1_555 1_555
H4 C4 0.990 1_555 1_555
H5 C4 0.990 1_555 1_555
C5 C4 1.504 1_555 1_555
H6 C5 0.990 1_555 1_555
H7 C5 0.991 1_555 1_555
C6 C5 1.518 1_555 1_555
H8 C6 0.990 1_555 1_555
H9 C6 0.989 1_555 1_555
C7 C2 1.524 1_555 1_555
H10 C7 0.990 1_555 1_555
H11 C7 0.989 1_555 1_555
C8 P1 1.863 1_555 1_555
H12 C8 1.000 1_555 1_555
C9 C8 1.523 1_555 1_555
H13 C9 0.990 1_555 1_555
H14 C9 0.990 1_555 1_555
C10 C9 1.522 1_555 1_555
H15 C10 0.989 1_555 1_555
H16 C10 0.990 1_555 1_555
C11 C10 1.521 1_555 1_555
H17 C11 0.991 1_555 1_555
H18 C11 0.988 1_555 1_555
C12 C11 1.512 1_555 1_555
H19 C12 0.990 1_555 1_555
H20 C12 0.991 1_555 1_555
C13 C8 1.532 1_555 1_555
H21 C13 0.989 1_555 1_555
H22 C13 0.990 1_555 1_555
C14 P1 1.842 1_555 1_555
H23 C14 1.001 1_555 1_555
C15 C14 1.507 1_555 1_555
H24 C15 0.991 1_555 1_555
H25 C15 0.990 1_555 1_555
C16 C15 1.532 1_555 1_555
H26 C16 0.988 1_555 1_555
H27 C16 0.990 1_555 1_555
C17 C16 1.535 1_555 1_555
H28 C17 0.990 1_555 1_555
H29 C17 0.990 1_555 1_555
C18 C17 1.506 1_555 1_555
H30 C18 0.991 1_555 1_555
H31 C18 0.990 1_555 1_555
C19 C14 1.556 1_555 1_555
H32 C19 0.988 1_555 1_555
H33 C19 0.990 1_555 1_555
C20 P2 1.850 1_555 1_555
H34 C20 1.000 1_555 1_555
C21 C20 1.553 1_555 1_555
H35 C21 0.992 1_555 1_555
H36 C21 0.990 1_555 1_555
C22 C21 1.537 1_555 1_555
H37 C22 0.989 1_555 1_555
H38 C22 0.989 1_555 1_555
C23 C22 1.517 1_555 1_555
H39 C23 0.989 1_555 1_555
H40 C23 0.990 1_555 1_555
C24 C23 1.506 1_555 1_555
H41 C24 0.990 1_555 1_555
H42 C24 0.989 1_555 1_555
C25 C20 1.534 1_555 1_555
H43 C25 0.990 1_555 1_555
H44 C25 0.989 1_555 1_555
C26 P2 1.864 1_555 1_555
H45 C26 0.999 1_555 1_555
C27 C26 1.537 1_555 1_555
H46 C27 0.990 1_555 1_555
H47 C27 0.988 1_555 1_555
C28 C27 1.544 1_555 1_555
H48 C28 0.988 1_555 1_555
H49 C28 0.991 1_555 1_555
C29 C28 1.526 1_555 1_555
H50 C29 0.989 1_555 1_555
H51 C29 0.991 1_555 1_555
C30 C29 1.518 1_555 1_555
H52 C30 0.990 1_555 1_555
H53 C30 0.990 1_555 1_555
C31 C26 1.537 1_555 1_555
H54 C31 0.990 1_555 1_555
H55 C31 0.990 1_555 1_555
C32 P2 1.848 1_555 1_555
H56 C32 1.000 1_555 1_555
C33 C32 1.522 1_555 1_555
H57 C33 0.990 1_555 1_555
H58 C33 0.990 1_555 1_555
C34 C33 1.523 1_555 1_555
H59 C34 0.990 1_555 1_555
H60 C34 0.990 1_555 1_555
C35 C34 1.518 1_555 1_555
H61 C35 0.990 1_555 1_555
H62 C35 0.991 1_555 1_555
C36 C35 1.524 1_555 1_555
H63 C36 0.991 1_555 1_555
H64 C36 0.990 1_555 1_555
C37 C32 1.536 1_555 1_555
H65 C37 0.990 1_555 1_555
H66 C37 0.991 1_555 1_555
C38 H67 0.951 1_555 1_555
C39 C38 1.363 1_555 1_555
H68 C39 0.949 1_555 1_555
C40 C39 1.376 1_555 1_555
H69 C40 0.951 1_555 1_555
C41 C40 1.381 1_555 1_555
H70 C41 0.950 1_555 1_555
C42 C41 1.409 1_555 1_555
H71 C42 0.950 1_555 1_555
C43 C38 1.389 1_555 1_555
H72 C43 0.951 1_555 1_555
C6 C7 1.544 1_555 1_555
C12 C13 1.528 1_555 1_555
C18 C19 1.517 1_555 1_555
C24 C25 1.532 1_555 1_555
C30 C31 1.531 1_555 1_555
C36 C37 1.523 1_555 1_555
C42 C43 1.365 1_555 1_555
#END

data_CSD_CIF_ROJVOB
_audit_creation_date 1998-01-15
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD ROJVOB
_database_code_depnum_ccdc_journal 182/596
_chemical_formula_sum 'C65 H94 K1 Mo1 N3 O10'
_chemical_formula_moiety
;
C28 H40 K1 O10 1+,C37 H54 Mo1 N3 1-
;
_journal_coden_Cambridge 182
_journal_year 1997
_journal_page_first 1995
_journal_name_full 'Chem.Commun. '
loop_
_publ_author_name
"J.C.Peters"
"A.L.Odom"
"C.C.Cummins"
_chemical_name_systematic
;
Potassium-bis(benzo-15-crown-5) 
carbido-tris(N-t-butyl-3,5-dimethylphenylamino)molybdenum
;
_cell_volume   7817.636
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.03
_diffrn_ambient_temperature 193
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0829
_refine_ls_wR_factor_gt 0.0829
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,1/2+z
3 -x,-y,-z
4 -1/2-x,-1/2+y,-1/2-z
_cell_length_a 14.094(4)
_cell_length_b 31.815(8)
_cell_length_c 17.589(7)
_cell_angle_alpha 90
_cell_angle_beta 97.60(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.64
H 0.23
K 1.99
Mo 1.47
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mo1 Mo 0.33947(5) 0.17768(2) 0.24181(4)
N1 N 0.4059(4) 0.2291(2) 0.2089(4)
N2 N 0.3931(5) 0.1551(2) 0.3454(4)
N3 N 0.1954(5) 0.1782(2) 0.2254(4)
C1 C 0.3688(6) 0.1401(3) 0.1791(5)
C2 C 0.3767(7) 0.2272(3) 0.0691(5)
H1 H 0.3193(7) 0.2444(3) 0.0708(5)
H2 H 0.3596(7) 0.1974(3) 0.0709(5)
H3 H 0.4035(7) 0.2330(3) 0.0216(5)
C3 C 0.4311(6) 0.2573(3) 0.2711(4)
C4 C 0.3669(6) 0.2871(3) 0.2907(5)
H4 H 0.3064(6) 0.2900(3) 0.2602(5)
C5 C 0.3898(7) 0.3132(3) 0.3547(5)
C6 C 0.4794(7) 0.3100(3) 0.3974(5)
H5 H 0.4954(7) 0.3281(3) 0.4402(5)
C7 C 0.5469(7) 0.2808(3) 0.3789(5)
C8 C 0.5209(6) 0.2550(3) 0.3169(5)
H6 H 0.5656(6) 0.2346(3) 0.3044(5)
C9 C 0.4502(6) 0.2377(3) 0.1374(5)
C10 C 0.4756(9) 0.2845(3) 0.1310(6)
H7 H 0.5232(9) 0.2924(3) 0.1744(6)
H8 H 0.4178(9) 0.3016(3) 0.1317(6)
H9 H 0.5020(9) 0.2894(3) 0.0830(6)
C11 C 0.5404(7) 0.2111(4) 0.1357(6)
H10 H 0.5874(7) 0.2181(4) 0.1800(6)
H11 H 0.5677(7) 0.2168(4) 0.0883(6)
H12 H 0.5238(7) 0.1812(4) 0.1377(6)
C12 C 0.5023(8) 0.1201(4) 0.4512(5)
H13 H 0.4504(8) 0.1181(4) 0.4830(5)
H14 H 0.5377(8) 0.1463(4) 0.4629(5)
H15 H 0.5457(8) 0.0962(4) 0.4620(5)
C13 C 0.3402(6) 0.1689(3) 0.4052(5)
C14 C 0.2587(6) 0.1468(3) 0.4228(5)
H16 H 0.2400(6) 0.1215(3) 0.3962(5)
C15 C 0.2064(7) 0.1614(3) 0.4775(5)
C16 C 0.2357(8) 0.1969(3) 0.5184(5)
H17 H 0.2000(8) 0.2063(3) 0.5574(5)
C17 C 0.3145(8) 0.2193(3) 0.5051(5)
C18 C 0.3672(7) 0.2048(3) 0.4472(5)
H18 H 0.4222(7) 0.2200(3) 0.4369(5)
C19 C 0.4598(7) 0.1197(3) 0.3655(5)
C20 C 0.5432(6) 0.1227(3) 0.3202(5)
H19 H 0.5759(6) 0.1497(3) 0.3310(5)
H20 H 0.5199(6) 0.1208(3) 0.2653(5)
H21 H 0.5880(6) 0.0997(3) 0.3349(5)
C21 C 0.4088(8) 0.0775(3) 0.3483(7)
H22 H 0.3546(8) 0.0754(3) 0.3776(7)
H23 H 0.4538(8) 0.0544(3) 0.3629(7)
H24 H 0.3856(8) 0.0756(3) 0.2934(7)
C22 C 0.0279(7) 0.1528(4) 0.2199(7)
H25 H 0.0034(7) 0.1814(4) 0.2094(7)
H26 H 0.0371(7) 0.1479(4) 0.2754(7)
H27 H -0.0181(7) 0.1324(4) 0.1949(7)
C23 C 0.1580(6) 0.2192(3) 0.2386(5)
C24 C 0.1405(6) 0.2309(3) 0.3126(5)
H28 H 0.1528(6) 0.2114(3) 0.3536(5)
C25 C 0.1057(6) 0.2704(3) 0.3265(5)
C26 C 0.0914(7) 0.2993(3) 0.2682(7)
H29 H 0.0697(7) 0.3268(3) 0.2782(7)
C27 C 0.1083(6) 0.2887(3) 0.1943(6)
C28 C 0.1415(7) 0.2494(3) 0.1809(5)
H30 H 0.1537(7) 0.2424(3) 0.1306(5)
C29 C 0.1236(6) 0.1479(3) 0.1887(5)
C30 C 0.1606(7) 0.1037(3) 0.2056(6)
H31 H 0.2219(7) 0.1002(3) 0.1857(6)
H32 H 0.1142(7) 0.0834(3) 0.1808(6)
H33 H 0.1696(7) 0.0990(3) 0.2611(6)
C31 C 0.1075(7) 0.1543(3) 0.1008(5)
H34 H 0.0836(7) 0.1828(3) 0.0890(5)
H35 H 0.0605(7) 0.1338(3) 0.0775(5)
H36 H 0.1681(7) 0.1503(3) 0.0802(5)
C32 C 0.3171(7) 0.3448(3) 0.3731(6)
H37 H 0.2588(7) 0.3419(3) 0.3364(6)
H38 H 0.3431(7) 0.3732(3) 0.3696(6)
H39 H 0.3020(7) 0.3399(3) 0.4251(6)
C33 C 0.6423(7) 0.2760(3) 0.4291(5)
H40 H 0.6477(7) 0.2971(3) 0.4700(5)
H41 H 0.6943(7) 0.2798(3) 0.3979(5)
H42 H 0.6466(7) 0.2478(3) 0.4518(5)
C34 C 0.1144(7) 0.1382(4) 0.4911(6)
H43 H 0.0855(7) 0.1523(4) 0.5319(6)
H44 H 0.1300(7) 0.1091(4) 0.5064(6)
H45 H 0.0692(7) 0.1383(4) 0.4438(6)
C35 C 0.3469(9) 0.2587(3) 0.5503(6)
H46 H 0.4044(9) 0.2700(3) 0.5319(6)
H47 H 0.3612(9) 0.2518(3) 0.6049(6)
H48 H 0.2958(9) 0.2798(3) 0.5431(6)
C36 C 0.0860(8) 0.2817(3) 0.4077(6)
H49 H 0.1002(8) 0.2574(3) 0.4415(6)
H50 H 0.0186(8) 0.2895(3) 0.4065(6)
H51 H 0.1267(8) 0.3054(3) 0.4271(6)
C37 C 0.0914(9) 0.3197(4) 0.1298(7)
H52 H 0.0679(9) 0.3461(4) 0.1489(7)
H53 H 0.0439(9) 0.3083(4) 0.0893(7)
H54 H 0.1516(9) 0.3248(4) 0.1091(7)
K1 K 0.32953(14) 0.05077(6) 0.80853(11)
O1 O 0.1270(4) 0.0859(2) 0.7642(4)
O2 O 0.2919(4) 0.0040(2) 0.9470(4)
O3 O 0.1505(5) 0.0091(2) 0.7362(4)
O4 O 0.4272(5) -0.0271(2) 0.8821(3)
O5 O 0.3224(5) -0.0102(2) 0.6886(4)
O6 O 0.5308(4) 0.0318(2) 0.8088(3)
O7 O 0.4672(4) 0.1006(2) 0.8971(3)
O8 O 0.3711(5) 0.0766(2) 0.6651(4)
O9 O 0.2854(4) 0.1364(2) 0.7601(4)
O10 O 0.2754(4) 0.0897(2) 0.9393(3)
C38 C 0.2819(7) -0.0375(3) 0.9281(5)
C39 C 0.0696(7) 0.0601(3) 0.7992(6)
C40 C 0.0061(8) 0.0711(4) 0.8463(7)
H55 H -0.0005(8) 0.0999(4) 0.8587(7)
C41 C 0.2067(8) -0.0634(4) 0.9423(6)
H56 H 0.1550(8) -0.0525(4) 0.9659(6)
C42 C 0.2083(9) -0.1056(4) 0.9214(6)
H57 H 0.1576(9) -0.1237(4) 0.9311(6)
C43 C -0.0495(9) 0.0419(4) 0.8770(9)
H58 H -0.0957(9) 0.0507(4) 0.9084(9)
C44 C 0.2824(9) -0.1213(3) 0.8870(6)
H59 H 0.2823(9) -0.1502(3) 0.8737(6)
C45 C -0.0384(9) -0.0001(4) 0.8623(9)
H60 H -0.0760(9) -0.0206(4) 0.8838(9)
C46 C 0.3556(8) -0.0967(3) 0.8713(6)
H61 H 0.4055(8) -0.1080(3) 0.8461(6)
C47 C 0.0287(8) -0.0120(3) 0.8155(7)
H62 H 0.0367(8) -0.0411(3) 0.8052(7)
C48 C 0.3565(8) -0.0545(3) 0.8927(5)
C49 C 0.0838(7) 0.0170(3) 0.7836(6)
C50 C 0.5003(7) -0.0390(3) 0.8365(5)
H63 H 0.4725(7) -0.0421(3) 0.7820(5)
H64 H 0.5291(7) -0.0662(3) 0.8546(5)
C51 C 0.1701(7) -0.0336(3) 0.7158(6)
H65 H 0.1103(7) -0.0483(3) 0.6951(6)
H66 H 0.2015(7) -0.0493(3) 0.7608(6)
C52 C 0.2349(9) -0.0296(4) 0.6563(6)
H67 H 0.2483(9) -0.0577(4) 0.6362(6)
H68 H 0.2039(9) -0.0124(4) 0.6131(6)
C53 C 0.5743(6) -0.0055(3) 0.8445(6)
H69 H 0.5967(6) -0.0001(3) 0.8994(6)
H70 H 0.6298(6) -0.0140(3) 0.8191(6)
C54 C 0.5853(7) 0.0690(3) 0.8289(7)
H71 H 0.5694(7) 0.0905(3) 0.7886(7)
H72 H 0.6544(7) 0.0625(3) 0.8318(7)
C55 C 0.3799(9) 0.0048(4) 0.6344(7)
H73 H 0.3779(9) -0.0158(4) 0.5920(7)
H74 H 0.4470(9) 0.0067(4) 0.6593(7)
C56 C 0.3507(9) 0.0458(4) 0.6024(7)
H75 H 0.2816(9) 0.0457(4) 0.5827(7)
H76 H 0.3871(9) 0.0528(4) 0.5596(7)
C57 C 0.5649(7) 0.0865(3) 0.9054(6)
H77 H 0.5751(7) 0.0644(3) 0.9453(6)
H78 H 0.6086(7) 0.1102(3) 0.9211(6)
C58 C 0.4396(7) 0.1141(3) 0.9687(5)
H79 H 0.4778(7) 0.1390(3) 0.9877(5)
H80 H 0.4519(7) 0.0915(3) 1.0072(5)
C59 C 0.3429(8) 0.1170(3) 0.6389(7)
H81 H 0.2761(8) 0.1163(3) 0.6131(7)
H82 H 0.3846(8) 0.1269(3) 0.6014(7)
C60 C 0.3508(6) 0.1466(3) 0.7072(7)
H83 H 0.4169(6) 0.1456(3) 0.7343(7)
H84 H 0.3382(6) 0.1757(3) 0.6886(7)
C61 C 0.3358(7) 0.1250(3) 0.9573(6)
H85 H 0.3192(7) 0.1383(3) 1.0047(6)
H86 H 0.3238(7) 0.1458(3) 0.9154(6)
C62 C 0.2564(8) 0.0668(3) 1.0050(6)
H87 H 0.2086(8) 0.0821(3) 1.0309(6)
H88 H 0.3160(8) 0.0644(3) 1.0415(6)
C63 C 0.1917(7) 0.1515(3) 0.7379(5)
H89 H 0.1725(7) 0.1460(3) 0.6826(5)
H90 H 0.1898(7) 0.1822(3) 0.7463(5)
C64 C 0.1234(7) 0.1299(3) 0.7839(6)
H91 H 0.1433(7) 0.1340(3) 0.8395(6)
H92 H 0.0577(7) 0.1411(3) 0.7705(6)
C65 C 0.2199(7) 0.0243(3) 0.9832(5)
H93 H 0.2074(7) 0.0084(3) 1.0292(5)
H94 H 0.1595(7) 0.0263(3) 0.9475(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Mo1 N1 2.008 1_555 1_555
N1 C3 1.423 1_555 1_555
N2 Mo1 2.011 1_555 1_555
N3 Mo1 2.013 1_555 1_555
C1 Mo1 1.714 1_555 1_555
C2 H1 0.980 1_555 1_555
H2 C2 0.980 1_555 1_555
H3 C2 0.979 1_555 1_555
C3 C4 1.385 1_555 1_555
C4 H4 0.950 1_555 1_555
C5 C4 1.402 1_555 1_555
C6 C5 1.385 1_555 1_555
H5 C6 0.951 1_555 1_555
C7 C6 1.399 1_555 1_555
C8 C3 1.409 1_555 1_555
H6 C8 0.950 1_555 1_555
C9 N1 1.501 1_555 1_555
C10 C9 1.539 1_555 1_555
H7 C10 0.980 1_555 1_555
H8 C10 0.981 1_555 1_555
H9 C10 0.979 1_555 1_555
C11 C9 1.531 1_555 1_555
H10 C11 0.979 1_555 1_555
H11 C11 0.980 1_555 1_555
H12 C11 0.981 1_555 1_555
C12 H13 0.980 1_555 1_555
H14 C12 0.979 1_555 1_555
H15 C12 0.979 1_555 1_555
C13 N2 1.436 1_555 1_555
C14 C13 1.416 1_555 1_555
H16 C14 0.951 1_555 1_555
C15 C14 1.368 1_555 1_555
C16 C15 1.373 1_555 1_555
H17 C16 0.951 1_555 1_555
C17 C16 1.366 1_555 1_555
C18 C13 1.386 1_555 1_555
H18 C18 0.951 1_555 1_555
C19 N2 1.480 1_555 1_555
C20 C19 1.508 1_555 1_555
H19 C20 0.981 1_555 1_555
H20 C20 0.980 1_555 1_555
H21 C20 0.979 1_555 1_555
C21 C19 1.534 1_555 1_555
H22 C21 0.979 1_555 1_555
H23 C21 0.982 1_555 1_555
H24 C21 0.980 1_555 1_555
C22 H25 0.982 1_555 1_555
H26 C22 0.980 1_555 1_555
H27 C22 0.980 1_555 1_555
C23 N3 1.437 1_555 1_555
C24 C23 1.407 1_555 1_555
H28 C24 0.950 1_555 1_555
C25 C24 1.383 1_555 1_555
C26 C25 1.372 1_555 1_555
H29 C26 0.951 1_555 1_555
C27 C26 1.394 1_555 1_555
C28 C23 1.395 1_555 1_555
H30 C28 0.950 1_555 1_555
C29 N3 1.482 1_555 1_555
C30 C29 1.516 1_555 1_555
H31 C30 0.980 1_555 1_555
H32 C30 0.980 1_555 1_555
H33 C30 0.979 1_555 1_555
C31 C29 1.546 1_555 1_555
H34 C31 0.980 1_555 1_555
H35 C31 0.980 1_555 1_555
H36 C31 0.979 1_555 1_555
C32 C5 1.501 1_555 1_555
H37 C32 0.980 1_555 1_555
H38 C32 0.980 1_555 1_555
H39 C32 0.979 1_555 1_555
C33 C7 1.516 1_555 1_555
H40 C33 0.980 1_555 1_555
H41 C33 0.979 1_555 1_555
H42 C33 0.981 1_555 1_555
C34 C15 1.538 1_555 1_555
H43 C34 0.980 1_555 1_555
H44 C34 0.981 1_555 1_555
H45 C34 0.979 1_555 1_555
C35 C17 1.522 1_555 1_555
H46 C35 0.980 1_555 1_555
H47 C35 0.980 1_555 1_555
H48 C35 0.980 1_555 1_555
C36 C25 1.533 1_555 1_555
H49 C36 0.980 1_555 1_555
H50 C36 0.979 1_555 1_555
H51 C36 0.981 1_555 1_555
C37 C27 1.498 1_555 1_555
H52 C37 0.978 1_555 1_555
H53 C37 0.980 1_555 1_555
H54 C37 0.980 1_555 1_555
K1 O1 3.069 1_555 1_555
O1 C39 1.356 1_555 1_555
O2 K1 2.961 1_555 1_555
O3 K1 2.982 1_555 1_555
O4 K1 3.039 1_555 1_555
O5 K1 2.858 1_555 1_555
O6 K1 2.900 1_555 1_555
O7 K1 2.812 1_555 1_555
O8 K1 2.788 1_555 1_555
O9 K1 2.897 1_555 1_555
O10 K1 2.805 1_555 1_555
C38 O2 1.364 1_555 1_555
C39 C40 1.344 1_555 1_555
C40 H55 0.949 1_555 1_555
C41 C38 1.391 1_555 1_555
H56 C41 0.951 1_555 1_555
C42 C41 1.393 1_555 1_555
H57 C42 0.951 1_555 1_555
C43 C40 1.371 1_555 1_555
H58 C43 0.950 1_555 1_555
C44 C42 1.369 1_555 1_555
H59 C44 0.949 1_555 1_555
C45 C43 1.374 1_555 1_555
H60 C45 0.950 1_555 1_555
C46 C44 1.352 1_555 1_555
H61 C46 0.950 1_555 1_555
C47 C45 1.386 1_555 1_555
H62 C47 0.953 1_555 1_555
C48 O4 1.355 1_555 1_555
C49 O3 1.360 1_555 1_555
C50 O4 1.438 1_555 1_555
H63 C50 0.991 1_555 1_555
H64 C50 0.990 1_555 1_555
C51 O3 1.441 1_555 1_555
H65 C51 0.990 1_555 1_555
H66 C51 0.990 1_555 1_555
C52 O5 1.428 1_555 1_555
H67 C52 0.989 1_555 1_555
H68 C52 0.990 1_555 1_555
C53 O6 1.441 1_555 1_555
H69 C53 0.990 1_555 1_555
H70 C53 0.988 1_555 1_555
C54 O6 1.430 1_555 1_555
H71 C54 0.989 1_555 1_555
H72 C54 0.990 1_555 1_555
C55 O5 1.413 1_555 1_555
H73 C55 0.990 1_555 1_555
H74 C55 0.990 1_555 1_555
C56 O8 1.475 1_555 1_555
H75 C56 0.990 1_555 1_555
H76 C56 0.991 1_555 1_555
C57 O7 1.437 1_555 1_555
H77 C57 0.990 1_555 1_555
H78 C57 0.990 1_555 1_555
C58 O7 1.432 1_555 1_555
H79 C58 0.991 1_555 1_555
H80 C58 0.987 1_555 1_555
C59 O8 1.405 1_555 1_555
H81 C59 0.990 1_555 1_555
H82 C59 0.991 1_555 1_555
C60 O9 1.431 1_555 1_555
H83 C60 0.989 1_555 1_555
H84 C60 0.990 1_555 1_555
C61 O10 1.419 1_555 1_555
H85 C61 0.990 1_555 1_555
H86 C61 0.988 1_555 1_555
C62 O10 1.421 1_555 1_555
H87 C62 0.990 1_555 1_555
H88 C62 0.990 1_555 1_555
C63 O9 1.411 1_555 1_555
H89 C63 0.990 1_555 1_555
H90 C63 0.989 1_555 1_555
C64 O1 1.445 1_555 1_555
H91 C64 0.990 1_555 1_555
H92 C64 0.991 1_555 1_555
C65 O2 1.422 1_555 1_555
H93 C65 0.990 1_555 1_555
H94 C65 0.991 1_555 1_555
C2 C9 1.516 1_555 1_555
C7 C8 1.375 1_555 1_555
C12 C19 1.547 1_555 1_555
C17 C18 1.415 1_555 1_555
C22 C29 1.530 1_555 1_555
C27 C28 1.366 1_555 1_555
C38 C48 1.400 1_555 1_555
C39 C49 1.418 1_555 1_555
C46 C48 1.394 1_555 1_555
C47 C49 1.373 1_555 1_555
C50 C53 1.485 1_555 1_555
C51 C52 1.483 1_555 1_555
C54 C57 1.518 1_555 1_555
C55 C56 1.458 1_555 1_555
C58 C61 1.491 1_555 1_555
C59 C60 1.519 1_555 1_555
C62 C65 1.479 1_555 1_555
C63 C64 1.503 1_555 1_555
#END

data_CSD_CIF_SIVREV
_audit_creation_date 2008-06-19
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD SIVREV
_database_code_depnum_ccdc_archive 'CCDC 605403'
_chemical_formula_sum 'C37 H66 Cl2 Os1 P2'
_chemical_formula_moiety
;
C37 H66 Cl2 Os1 P2
;
_journal_coden_Cambridge 579
_journal_volume 26
_journal_year 2007
_journal_page_first 5102
_journal_name_full 'Organometallics '
loop_
_publ_author_name
"M.H.Stewart"
"M.J.A.Johnson"
"J.W.Kampf"
_chemical_name_systematic
;
Dichloro-bis(tricyclohexylphosphine)-(carbido)-osmium
;
_cell_volume   3758.261
_exptl_crystal_colour 'orange'
_exptl_crystal_density_diffrn 1.474
_exptl_crystal_description 'plate'
_exptl_crystal_preparation 'dichloromethane/pentane'
_diffrn_ambient_temperature 123
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0337
_refine_ls_wR_factor_gt 0.0337
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 13.1464(12)
_cell_length_b 23.313(2)
_cell_length_c 13.5957(12)
_cell_angle_alpha 90
_cell_angle_beta 115.585(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
Os 1.37
P 1.05
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Os1 Os 0.714867(15) 0.157483(7) 0.269118(14)
P1 P 0.69697(9) 0.12349(5) 0.42856(9)
P2 P 0.69212(10) 0.17659(5) 0.08606(9)
Cl1 Cl 0.59064(10) 0.23444(5) 0.25281(10)
Cl2 Cl 0.76287(10) 0.06171(5) 0.24724(9)
C1 C 0.5683(4) 0.07878(19) 0.3905(4)
H1 H 0.55510 0.07490 0.45730
C2 C 0.4655(4) 0.1095(2) 0.3048(4)
H2 H 0.47700 0.11550 0.23830
H3 H 0.45800 0.14760 0.33300
C3 C 0.3564(4) 0.0754(2) 0.2753(5)
H4 H 0.34000 0.07320 0.33980
H5 H 0.29290 0.09560 0.21660
C4 C 0.3662(4) 0.0154(2) 0.2378(4)
H6 H 0.37370 0.01740 0.16850
H7 H 0.29680 -0.00650 0.22420
C5 C 0.4682(4) -0.0157(2) 0.3235(4)
H8 H 0.45670 -0.02130 0.39010
H9 H 0.47510 -0.05400 0.29540
C6 C 0.5768(4) 0.0179(2) 0.3522(5)
H10 H 0.59270 0.02000 0.28740
H11 H 0.64030 -0.00250 0.41060
C7 C 0.6765(4) 0.18241(19) 0.5089(4)
H12 H 0.62060 0.20840 0.45320
C8 C 0.6253(4) 0.1698(2) 0.5896(4)
H13 H 0.55400 0.14820 0.55170
H14 H 0.67810 0.14570 0.65000
C9 C 0.6022(4) 0.2249(2) 0.6356(4)
H15 H 0.57410 0.21550 0.69050
H16 H 0.54230 0.24670 0.57610
C10 C 0.7071(4) 0.2627(2) 0.6886(4)
H17 H 0.68690 0.29920 0.71280
H18 H 0.76400 0.24300 0.75350
C11 C 0.7568(5) 0.2751(2) 0.6092(5)
H19 H 0.82670 0.29780 0.64620
H20 H 0.70260 0.29810 0.54770
C12 C 0.7832(4) 0.2197(2) 0.5659(4)
H21 H 0.84090 0.19790 0.62700
H22 H 0.81470 0.22890 0.51340
C13 C 0.8145(4) 0.07608(19) 0.5168(4)
H23 H 0.80920 0.04090 0.47270
C14 C 0.8026(4) 0.0557(2) 0.6186(4)
H24 H 0.80360 0.08930 0.66340
H25 H 0.72920 0.03600 0.59610
C15 C 0.8975(4) 0.0147(3) 0.6869(5)
H26 H 0.88890 0.00380 0.75330
H27 H 0.89210 -0.02060 0.64450
C16 C 1.0118(4) 0.0418(2) 0.7195(4)
H28 H 1.07160 0.01390 0.76170
H29 H 1.01980 0.07550 0.76650
C17 C 1.0250(4) 0.0602(2) 0.6187(4)
H30 H 1.02390 0.02580 0.57550
H31 H 1.09910 0.07910 0.64120
C18 C 0.9317(4) 0.1014(2) 0.5470(4)
H32 H 0.93920 0.13800 0.58640
H33 H 0.94030 0.10970 0.47950
C19 C 0.5539(4) 0.15110(18) -0.0186(4)
H34 H 0.54970 0.16150 -0.09160
C20 C 0.4557(4) 0.1810(2) -0.0077(4)
H35 H 0.45840 0.17210 0.06450
H36 H 0.46360 0.22300 -0.01220
C21 C 0.3423(4) 0.1620(2) -0.0970(4)
H37 H 0.33680 0.17390 -0.16900
H38 H 0.28060 0.18090 -0.08590
C22 C 0.3285(4) 0.0967(2) -0.0956(5)
H39 H 0.32640 0.08510 -0.02650
H40 H 0.25640 0.08520 -0.15660
C23 C 0.4256(4) 0.0667(2) -0.1064(4)
H41 H 0.42280 0.07540 -0.17880
H42 H 0.41750 0.02470 -0.10160
C24 C 0.5398(4) 0.0858(2) -0.0170(4)
H43 H 0.54550 0.07400 0.05510
H44 H 0.60130 0.06670 -0.02820
C25 C 0.6942(4) 0.25463(19) 0.0582(4)
H45 H 0.64890 0.27380 0.09190
C26 C 0.6418(4) 0.2734(2) -0.0622(4)
H46 H 0.68410 0.25570 -0.09960
H47 H 0.56270 0.25990 -0.09890
C27 C 0.6450(4) 0.3385(2) -0.0707(4)
H48 H 0.61470 0.34950 -0.14860
H49 H 0.59580 0.35570 -0.04050
C28 C 0.7631(4) 0.3626(2) -0.0106(4)
H50 H 0.76020 0.40500 -0.01470
H51 H 0.81080 0.34880 -0.04560
C29 C 0.8149(4) 0.3438(2) 0.1090(4)
H52 H 0.89320 0.35820 0.14620
H53 H 0.77120 0.36060 0.14570
C30 C 0.8147(4) 0.27862(19) 0.1176(4)
H54 H 0.84690 0.26730 0.19540
H55 H 0.86270 0.26200 0.08530
C31 C 0.7953(4) 0.1374(2) 0.0516(3)
H56 H 0.77400 0.09610 0.04900
C32 C 0.9180(4) 0.1407(2) 0.1394(4)
H57 H 0.94670 0.18030 0.14350
H58 H 0.92090 0.13080 0.21140
C33 C 0.9925(4) 0.0992(2) 0.1123(4)
H59 H 1.07160 0.10310 0.16770
H60 H 0.96810 0.05930 0.11560
C34 C 0.9868(4) 0.1103(2) -0.0001(4)
H61 H 1.01960 0.14850 -0.00100
H62 H 1.03190 0.08110 -0.01650
C35 C 0.8661(4) 0.1084(3) -0.0866(4)
H63 H 0.83660 0.06890 -0.09210
H64 H 0.86400 0.11880 -0.15810
C36 C 0.7907(4) 0.1499(2) -0.0598(4)
H65 H 0.81570 0.18980 -0.06140
H66 H 0.71190 0.14630 -0.11600
C37 C 0.8412(5) 0.1902(2) 0.3343(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Os1 P1 2.413 1_555 1_555
P1 C1 1.860 1_555 1_555
P2 Os1 2.416 1_555 1_555
Cl1 Os1 2.371 1_555 1_555
Cl2 Os1 2.374 1_555 1_555
C1 H1 1.000 1_555 1_555
C2 C1 1.529 1_555 1_555
H2 C2 0.989 1_555 1_555
H3 C2 0.989 1_555 1_555
C3 C2 1.534 1_555 1_555
H4 C3 0.991 1_555 1_555
H5 C3 0.990 1_555 1_555
C4 C3 1.513 1_555 1_555
H6 C4 0.990 1_555 1_555
H7 C4 0.991 1_555 1_555
C5 C4 1.527 1_555 1_555
H8 C5 0.989 1_555 1_555
H9 C5 0.991 1_555 1_555
C6 C1 1.532 1_555 1_555
H10 C6 0.991 1_555 1_555
H11 C6 0.990 1_555 1_555
C7 P1 1.846 1_555 1_555
H12 C7 1.000 1_555 1_555
C8 C7 1.543 1_555 1_555
H13 C8 0.990 1_555 1_555
H14 C8 0.990 1_555 1_555
C9 C8 1.516 1_555 1_555
H15 C9 0.990 1_555 1_555
H16 C9 0.991 1_555 1_555
C10 C9 1.529 1_555 1_555
H17 C10 0.989 1_555 1_555
H18 C10 0.989 1_555 1_555
C11 C10 1.512 1_555 1_555
H19 C11 0.989 1_555 1_555
H20 C11 0.990 1_555 1_555
C12 C7 1.544 1_555 1_555
H21 C12 0.990 1_555 1_555
H22 C12 0.991 1_555 1_555
C13 P1 1.857 1_555 1_555
H23 C13 1.000 1_555 1_555
C14 C13 1.534 1_555 1_555
H24 C14 0.989 1_555 1_555
H25 C14 0.990 1_555 1_555
C15 C14 1.527 1_555 1_555
H26 C15 0.990 1_555 1_555
H27 C15 0.990 1_555 1_555
C16 C15 1.509 1_555 1_555
H28 C16 0.990 1_555 1_555
H29 C16 0.989 1_555 1_555
C17 C16 1.516 1_555 1_555
H30 C17 0.990 1_555 1_555
H31 C17 0.990 1_555 1_555
C18 C13 1.531 1_555 1_555
H32 C18 0.989 1_555 1_555
H33 C18 0.991 1_555 1_555
C19 P2 1.856 1_555 1_555
H34 C19 1.000 1_555 1_555
C20 C19 1.530 1_555 1_555
H35 C20 0.989 1_555 1_555
H36 C20 0.989 1_555 1_555
C21 C20 1.526 1_555 1_555
H37 C21 0.990 1_555 1_555
H38 C21 0.990 1_555 1_555
C22 C21 1.534 1_555 1_555
H39 C22 0.989 1_555 1_555
H40 C22 0.990 1_555 1_555
C23 C22 1.517 1_555 1_555
H41 C23 0.990 1_555 1_555
H42 C23 0.990 1_555 1_555
C24 C19 1.535 1_555 1_555
H43 C24 0.989 1_555 1_555
H44 C24 0.991 1_555 1_555
C25 P2 1.861 1_555 1_555
H45 C25 1.000 1_555 1_555
C26 C25 1.540 1_555 1_555
H46 C26 0.991 1_555 1_555
H47 C26 0.991 1_555 1_555
C27 C26 1.524 1_555 1_555
H48 C27 0.991 1_555 1_555
H49 C27 0.988 1_555 1_555
C28 C27 1.516 1_555 1_555
H50 C28 0.990 1_555 1_555
H51 C28 0.990 1_555 1_555
C29 C28 1.531 1_555 1_555
H52 C29 0.989 1_555 1_555
H53 C29 0.990 1_555 1_555
C30 C25 1.539 1_555 1_555
H54 C30 0.990 1_555 1_555
H55 C30 0.990 1_555 1_555
C31 P2 1.856 1_555 1_555
H56 C31 0.999 1_555 1_555
C32 C31 1.539 1_555 1_555
H57 C32 0.990 1_555 1_555
H58 C32 0.990 1_555 1_555
C33 C32 1.531 1_555 1_555
H59 C33 0.990 1_555 1_555
H60 C33 0.991 1_555 1_555
C34 C33 1.520 1_555 1_555
H61 C34 0.992 1_555 1_555
H62 C34 0.989 1_555 1_555
C35 C34 1.514 1_555 1_555
H63 C35 0.989 1_555 1_555
H64 C35 0.991 1_555 1_555
C36 C31 1.518 1_555 1_555
H65 C36 0.990 1_555 1_555
H66 C36 0.990 1_555 1_555
C37 Os1 1.689 1_555 1_555
C5 C6 1.524 1_555 1_555
C11 C12 1.520 1_555 1_555
C17 C18 1.531 1_555 1_555
C23 C24 1.534 1_555 1_555
C29 C30 1.524 1_555 1_555
C35 C36 1.537 1_555 1_555
#END

data_CSD_CIF_WEXDUB
_audit_creation_date 2018-05-18
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD WEXDUB
_database_code_depnum_ccdc_archive 'CCDC 1824301'
_chemical_formula_sum 'C51.5 H75.5 Cl21.5 N1 P2 Ru1'
_chemical_formula_moiety
;
C45 H69 Cl1 N1 P2 Ru1 1+,Cl1 1-,6.5(C1 H1 Cl3)
;
_journal_coden_Cambridge 182
_journal_volume 54
_journal_year 2018
_journal_page_first 5708
_journal_name_full 'Chem.Commun. '
loop_
_publ_author_name
"A.Reinholdt"
"A.F.Hill"
"J.Bendix"
_chemical_name_systematic
;
carbido-chloro-(bis(2-(bis(adamantyl)phosphino)ethyl)amine)-ruthenium 
chloride chloroform solvate
;
_cell_volume   6916.829
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.569
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 120
_refine_special_details
;
The structure is disordered.

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0493
_refine_ls_wR_factor_gt 0.0493
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 16.7297(10)
_cell_length_b 19.5656(10)
_cell_length_c 21.1868(13)
_cell_angle_alpha 90
_cell_angle_beta 94.149(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
P 1.05
Ru 1.46
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ru1 Ru 0.28643(2) 0.65830(2) 0.23383(2)
Cl1 Cl 0.41337(4) 0.64954(4) 0.29295(4)
P1 P 0.26099(5) 0.53655(4) 0.23136(4)
P2 P 0.26677(5) 0.77826(4) 0.25666(4)
N1 N 0.16111(15) 0.66219(13) 0.21334(12)
H1 H 0.13660 0.65650 0.25470
C1 C 0.31172(19) 0.48442(16) 0.17234(14)
C2 C 0.40295(19) 0.49719(17) 0.18009(15)
H2 H 0.41410 0.54630 0.17390
H3 H 0.42380 0.48440 0.22340
C3 C 0.3094(2) 0.95640(17) 0.11506(15)
H4 H 0.33550 0.98890 0.08720
H5 H 0.25120 0.96620 0.11230
C4 C 0.3250(2) 0.46516(18) 0.05558(15)
H6 H 0.30530 0.48010 0.01210
C5 C 0.3721(2) 0.82681(18) 0.43779(15)
H7 H 0.42930 0.83630 0.45230
C6 C 0.3240(2) 0.88273(17) 0.09351(14)
H8 H 0.30120 0.87700 0.04890
C7 C 0.2493(2) 0.73745(16) 0.37825(15)
H9 H 0.19300 0.72680 0.36390
H10 H 0.28280 0.69780 0.36810
C8 C 0.28150(19) 0.83317(16) 0.13654(14)
H11 H 0.28870 0.78560 0.12210
H12 H 0.22340 0.84330 0.13410
C9 C 0.2941(2) 0.40742(16) 0.17916(15)
H13 H 0.31260 0.39190 0.22220
H14 H 0.23560 0.39940 0.17310
C10 C 0.2388(2) 0.55299(16) 0.35631(15)
H15 H 0.27540 0.59250 0.35410
H16 H 0.18400 0.56840 0.34260
C11 C 0.2103(2) 0.40893(18) 0.38529(16)
H17 H 0.17340 0.36900 0.38790
C12 C 0.31690(18) 0.84074(15) 0.20587(13)
C13 C 0.2241(2) 0.86274(17) 0.36021(15)
H18 H 0.24080 0.90440 0.33820
H19 H 0.16740 0.85330 0.34660
C14 C 0.27711(19) 0.80162(15) 0.34289(14)
C15 C 0.2069(2) 0.43485(17) 0.31650(15)
H20 H 0.15160 0.44920 0.30290
H21 H 0.22240 0.39760 0.28820
C16 C 0.2957(3) 0.3867(2) 0.40567(17)
H22 H 0.31250 0.34980 0.37750
H23 H 0.29800 0.36870 0.44940
C17 C 0.13245(19) 0.72926(16) 0.18735(15)
H24 H 0.07330 0.72880 0.18020
H25 H 0.15540 0.73790 0.14630
C18 C 0.3442(2) 0.96478(17) 0.18326(15)
H26 H 0.33540 1.01280 0.19740
C19 C 0.2332(2) 0.87398(18) 0.43244(17)
H27 H 0.20000 0.91420 0.44340
C20 C 0.3069(2) 0.38901(18) 0.06319(16)
H28 H 0.24850 0.38100 0.05660
H29 H 0.33390 0.36220 0.03120
C21 C 0.40742(18) 0.82540(17) 0.20765(14)
H30 H 0.43120 0.82890 0.25170
H31 H 0.41590 0.77820 0.19250
C22 C 0.4272(2) 0.37861(19) 0.14030(17)
H32 H 0.45590 0.35120 0.10980
H33 H 0.44620 0.36410 0.18360
C23 C 0.3371(2) 0.36627(17) 0.12971(16)
H34 H 0.32570 0.31650 0.13490
C24 C 0.15845(18) 0.78524(16) 0.23431(16)
H35 H 0.12810 0.78100 0.27250
H36 H 0.14660 0.83060 0.21510
C25 C 0.35090(19) 0.47420(17) 0.33399(14)
H37 H 0.36930 0.43790 0.30590
H38 H 0.38750 0.51370 0.33180
C26 C 0.13061(19) 0.60451(16) 0.17244(15)
H39 H 0.15450 0.60660 0.13110
H40 H 0.07160 0.60780 0.16490
C27 C 0.3203(3) 0.88802(19) 0.45357(16)
H41 H 0.32560 0.89650 0.49970
H42 H 0.33880 0.92930 0.43190
C28 C 0.4489(2) 0.87655(18) 0.16537(15)
H43 H 0.50780 0.86730 0.16770
C29 C 0.3653(2) 0.81557(16) 0.36575(14)
H44 H 0.39900 0.77630 0.35500
H45 H 0.38470 0.85660 0.34420
C30 C 0.3525(2) 0.4477(2) 0.40240(15)
H46 H 0.40820 0.43310 0.41650
C31 C 0.2557(2) 0.74920(18) 0.45019(16)
H47 H 0.23680 0.70750 0.47200
C32 C 0.26464(18) 0.49596(16) 0.31166(14)
C33 C 0.15313(18) 0.53745(16) 0.20546(15)
H48 H 0.14070 0.49890 0.17610
H49 H 0.12120 0.53160 0.24260
C34 C 0.2407(2) 0.52674(19) 0.42470(16)
H50 H 0.22370 0.56420 0.45290
C35 C 0.3026(2) 0.91513(15) 0.22684(14)
H51 H 0.24440 0.92480 0.22470
H52 H 0.32440 0.92150 0.27110
C36 C 0.4137(2) 0.86811(19) 0.09673(15)
H53 H 0.44030 0.90020 0.06880
H54 H 0.42310 0.82100 0.08200
C37 C 0.4339(2) 0.94946(18) 0.18798(15)
H55 H 0.45570 0.95470 0.23240
H56 H 0.46170 0.98240 0.16170
C38 C 0.2037(3) 0.81049(19) 0.46599(17)
H57 H 0.14700 0.80140 0.45190
H58 H 0.20730 0.81810 0.51230
C39 C 0.2815(2) 0.50631(16) 0.10457(14)
H59 H 0.22300 0.49830 0.09820
H60 H 0.29150 0.55570 0.09890
C40 C 0.31282(19) 0.66629(16) 0.16075(14)
C41 C 0.4154(2) 0.47716(19) 0.06471(16)
H61 H 0.42730 0.52620 0.05870
H62 H 0.44300 0.45060 0.03300
C42 C 0.3434(2) 0.76292(19) 0.47166(15)
H63 H 0.37670 0.72310 0.46150
H64 H 0.34900 0.77000 0.51800
C43 C 0.3262(2) 0.5046(2) 0.44584(16)
H65 H 0.36290 0.54400 0.44410
H66 H 0.32820 0.48790 0.49010
C44 C 0.4452(2) 0.45479(19) 0.13148(16)
H67 H 0.50440 0.46250 0.13760
C45 C 0.1835(2) 0.4661(2) 0.42834(17)
H68 H 0.12820 0.48040 0.41460
H69 H 0.18390 0.44950 0.47250
Cl2 Cl 0.52863(6) 0.58900(5) 0.44006(4)
Cl3 Cl 0.57442(7) 0.72585(5) 0.47652(5)
Cl4 Cl 0.66537(9) 0.65228(7) 0.38836(7)
C46 C 0.5689(2) 0.66599(19) 0.41425(18)
H70 H 0.53330 0.68440 0.37830
Cl5 Cl 0.16461(8) 0.43476(6) 0.70698(7)
Cl6 Cl 0.06002(8) 0.51567(7) 0.78045(7)
Cl7 Cl 0.06677(8) 0.54189(7) 0.64751(7)
C47 C 0.0726(3) 0.4781(2) 0.7059(2)
H71 H 0.02840 0.44450 0.69620
Cl8 Cl 0.48066(9) 0.17517(10) 0.39852(7)
Cl9 Cl 0.38525(10) 0.09086(8) 0.31247(10)
Cl10 Cl 0.39637(9) 0.23504(9) 0.28889(11)
C48 C 0.4469(3) 0.1625(3) 0.3198(2)
H72 H 0.49450 0.15430 0.29490
Cl11 Cl 0.04916(5) 0.65621(4) 0.32277(4)
Cl12 Cl 0.2051(3) 0.2495(3) 0.7337(2)
Cl13 Cl 0.05815(17) 0.17127(15) 0.7261(2)
Cl14 Cl 0.12343(19) 0.22586(18) 0.61436(13)
C49 C 0.1095(8) 0.2389(7) 0.6965(6)
H73 H 0.07800 0.28180 0.70140
Cl15 Cl 0.23439(10) 0.20895(7) 0.41433(8)
Cl16 Cl 0.2067(2) 0.0629(2) 0.4034(2)
Cl17 Cl 0.0833(4) 0.1626(5) 0.3806(13)
C50 C 0.1845(3) 0.1444(2) 0.3713(2)
H74 H 0.19630 0.14640 0.32570
Cl18 Cl 0.10579(15) 0.6422(2) 0.52242(14)
Cl19 Cl -0.0185(5) 0.7331(4) 0.5285(2)
Cl20 Cl -0.0570(4) 0.6128(4) 0.4761(3)
C51 C 0.0194(4) 0.6710(4) 0.4822(4)
H75 H 0.03050 0.68950 0.43970
Cl21? Cl 0.1890(4) 0.2449(4) 0.7155(4)
C52? C 0.0875(11) 0.2194(9) 0.7033(11)
H76? H 0.05430 0.26120 0.69450
Cl22? Cl 0.0734(2) 0.1659(2) 0.6402(2)
Cl23? Cl 0.05600(19) 0.1811(2) 0.7709(3)
H77? H 0.21350 0.13880 0.33200
Cl24? Cl 0.1923(8) 0.0692(5) 0.4087(5)
Cl25? Cl 0.0871(2) 0.1611(2) 0.34648(16)
Cl26? Cl -0.0001(3) 0.57070(19) 0.47955(18)
C53? C -0.0032(5) 0.6587(3) 0.4772(5)
H78? H 0.02140 0.67240 0.43750
Cl27? Cl -0.1035(3) 0.6799(4) 0.4663(4)
Cl28? Cl 0.0404(7) 0.7095(6) 0.5361(2)
Cl29? Cl 0.9400(2) 0.0623(3) 0.48913(17)
Cl30? Cl 0.9244(3) 0.0166(3) 0.4661(2)
Cl31? Cl 1.0253(3) 0.0636(2) 0.57173(18)
C54? C 0.9854(7) -0.0088(7) 0.5313(8)
H79? H 0.956(5) -0.038(4) 0.560(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ru1 Cl1 2.392 1_555 1_555
P1 Ru1 2.420 1_555 1_555
P2 Ru1 2.424 1_555 1_555
N1 Ru1 2.111 1_555 1_555
H1 N1 1.000 1_555 1_555
C1 P1 1.865 1_555 1_555
C2 C1 1.544 1_555 1_555
H2 C2 0.989 1_555 1_555
H3 C2 0.990 1_555 1_555
C3 H4 0.990 1_555 1_555
H5 C3 0.990 1_555 1_555
C4 H6 0.999 1_555 1_555
C5 H7 1.001 1_555 1_555
C6 C3 1.537 1_555 1_555
H8 C6 1.000 1_555 1_555
C7 H9 0.991 1_555 1_555
H10 C7 0.990 1_555 1_555
C8 C6 1.540 1_555 1_555
H11 C8 0.990 1_555 1_555
H12 C8 0.990 1_555 1_555
C9 C1 1.544 1_555 1_555
H13 C9 0.989 1_555 1_555
H14 C9 0.990 1_555 1_555
C10 H15 0.989 1_555 1_555
H16 C10 0.989 1_555 1_555
C11 H17 1.000 1_555 1_555
C12 P2 1.867 1_555 1_555
C13 H18 0.989 1_555 1_555
H19 C13 0.989 1_555 1_555
C14 P2 1.879 1_555 1_555
C15 C11 1.540 1_555 1_555
H20 C15 0.990 1_555 1_555
H21 C15 0.990 1_555 1_555
C16 C11 1.526 1_555 1_555
H22 C16 0.990 1_555 1_555
H23 C16 0.989 1_555 1_555
C17 N1 1.489 1_555 1_555
H24 C17 0.990 1_555 1_555
H25 C17 0.990 1_555 1_555
C18 C3 1.527 1_555 1_555
H26 C18 1.000 1_555 1_555
C19 C13 1.543 1_555 1_555
H27 C19 1.000 1_555 1_555
C20 C4 1.531 1_555 1_555
H28 C20 0.989 1_555 1_555
H29 C20 0.991 1_555 1_555
C21 C12 1.542 1_555 1_555
H30 C21 0.990 1_555 1_555
H31 C21 0.991 1_555 1_555
C22 H32 0.990 1_555 1_555
H33 C22 0.990 1_555 1_555
C23 C9 1.540 1_555 1_555
H34 C23 1.000 1_555 1_555
C24 P2 1.845 1_555 1_555
H35 C24 0.989 1_555 1_555
H36 C24 0.990 1_555 1_555
C25 H37 0.990 1_555 1_555
H38 C25 0.989 1_555 1_555
C26 N1 1.490 1_555 1_555
H39 C26 0.990 1_555 1_555
H40 C26 0.991 1_555 1_555
C27 C5 1.529 1_555 1_555
H41 C27 0.989 1_555 1_555
H42 C27 0.990 1_555 1_555
C28 C21 1.541 1_555 1_555
H43 C28 1.000 1_555 1_555
C29 C5 1.538 1_555 1_555
H44 C29 0.989 1_555 1_555
H45 C29 0.990 1_555 1_555
C30 C16 1.530 1_555 1_555
H46 C30 0.999 1_555 1_555
C31 C7 1.537 1_555 1_555
H47 C31 1.000 1_555 1_555
C32 P1 1.875 1_555 1_555
C33 P1 1.848 1_555 1_555
H48 C33 0.990 1_555 1_555
H49 C33 0.989 1_555 1_555
C34 C10 1.535 1_555 1_555
H50 C34 1.000 1_555 1_555
C35 C12 1.545 1_555 1_555
H51 C35 0.990 1_555 1_555
H52 C35 0.989 1_555 1_555
C36 C6 1.524 1_555 1_555
H53 C36 0.990 1_555 1_555
H54 C36 0.989 1_555 1_555
C37 C18 1.526 1_555 1_555
H55 C37 0.990 1_555 1_555
H56 C37 0.990 1_555 1_555
C38 C19 1.531 1_555 1_555
H57 C38 0.990 1_555 1_555
H58 C38 0.990 1_555 1_555
C39 C1 1.548 1_555 1_555
H59 C39 0.991 1_555 1_555
H60 C39 0.990 1_555 1_555
C40 Ru1 1.648 1_555 1_555
C41 C4 1.529 1_555 1_555
H61 C41 0.990 1_555 1_555
H62 C41 0.990 1_555 1_555
C42 C5 1.536 1_555 1_555
H63 C42 0.990 1_555 1_555
H64 C42 0.989 1_555 1_555
C43 C30 1.529 1_555 1_555
H65 C43 0.988 1_555 1_555
H66 C43 0.991 1_555 1_555
C44 C2 1.534 1_555 1_555
H67 C44 1.001 1_555 1_555
C45 C11 1.531 1_555 1_555
H68 C45 0.990 1_555 1_555
H69 C45 0.990 1_555 1_555
Cl2 C46 1.754 1_555 1_555
Cl3 C46 1.762 1_555 1_555
Cl4 C46 1.762 1_555 1_555
C46 H70 0.999 1_555 1_555
Cl5 C47 1.756 1_555 1_555
Cl6 C47 1.768 1_555 1_555
Cl7 C47 1.755 1_555 1_555
C47 H71 1.000 1_555 1_555
Cl8 C48 1.739 1_555 1_555
Cl9 C48 1.741 1_555 1_555
Cl10 C48 1.754 1_555 1_555
C48 H72 0.999 1_555 1_555
Cl12 C49 1.743 1_555 1_555
Cl13 C49 1.721 1_555 1_555
Cl14 C49 1.791 1_555 1_555
C49 H73 1.000 1_555 1_555
Cl15 C50 1.736 1_555 1_555
Cl16 C50 1.763 1_555 1_555
Cl17 C50 1.755 1_555 1_555
C50 H74 1.001 1_555 1_555
Cl18 C51 1.719 1_555 1_555
Cl19 C51 1.712 1_555 1_555
Cl20 C51 1.710 1_555 1_555
C51 H75 1.000 1_555 1_555
C4 C39 1.538 1_555 1_555
C7 C14 1.551 1_555 1_555
C8 C12 1.551 1_555 1_555
C10 C32 1.545 1_555 1_555
C13 C14 1.549 1_555 1_555
C14 C29 1.544 1_555 1_555
C15 C32 1.545 1_555 1_555
C17 C24 1.522 1_555 1_555
C18 C35 1.541 1_555 1_555
C19 C27 1.518 1_555 1_555
C20 C23 1.529 1_555 1_555
C22 C23 1.527 1_555 1_555
C22 C44 1.535 1_555 1_555
C25 C30 1.538 1_555 1_555
C25 C32 1.546 1_555 1_555
C26 C33 1.521 1_555 1_555
C28 C36 1.538 1_555 1_555
C28 C37 1.531 1_555 1_555
C31 C38 1.533 1_555 1_555
C31 C42 1.528 1_555 1_555
C34 C43 1.530 1_555 1_555
C34 C45 1.530 1_555 1_555
C41 C44 1.529 1_555 1_555
#END
