#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/16/4061693.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4061693
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050550b
_journal_year                    2005
_chemical_formula_moiety         'C37 H58 B1 Cl2 F4 Mo2 N2 O2 P1'
_chemical_formula_sum            'C37 H58 B Cl2 F4 Mo2 N2 O2 P'
_chemical_formula_weight         943.41
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.555(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2905(19)
_cell_length_b                   17.630(4)
_cell_length_c                   25.898(5)
_cell_measurement_temperature    393(2)
_cell_volume                     4228.5(15)
_diffrn_ambient_temperature      393(2)
_exptl_crystal_density_diffrn    1.482
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C37 H58 B1 Cl2 F4 Mo2 N2 O2 P1'
_cod_database_code               4061693
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.99691(2) 0.818402(11) 0.151844(7) 0.01340(5) Uani 1 1 d . . .
Mo2 Mo 1.20955(2) 0.760909(11) 0.214433(7) 0.01344(5) Uani 1 1 d . . .
P1 P 1.08207(6) 0.69157(3) 0.14646(2) 0.01476(12) Uani 1 1 d . . .
O1 O 0.98890(18) 0.89010(10) 0.26590(6) 0.0236(4) Uani 1 1 d . . .
O2 O 1.26794(18) 0.93737(9) 0.19592(7) 0.0213(4) Uani 1 1 d . . .
N1 N 0.9910(2) 0.70146(12) 0.29547(8) 0.0247(5) Uani 1 1 d . . .
N2 N 1.2253(2) 0.86991(11) 0.07200(7) 0.0182(4) Uani 1 1 d . . .
B1 B 0.9677(3) 0.85092(18) 0.91941(12) 0.0282(7) Uani 1 1 d . . .
F1 F 0.82445(17) 0.85673(9) 0.89861(6) 0.0348(4) Uani 1 1 d . . .
F2 F 1.02603(19) 0.78425(10) 0.90219(7) 0.0446(5) Uani 1 1 d . . .
F3 F 0.9700(2) 0.84918(10) 0.97300(6) 0.0448(4) Uani 1 1 d . . .
F4 F 1.04632(19) 0.91207(10) 0.90323(7) 0.0481(5) Uani 1 1 d . . .
C1 C 1.0609(3) 0.86099(13) 0.22598(9) 0.0184(5) Uani 1 1 d . . .
C2 C 1.1755(2) 0.87763(13) 0.20083(9) 0.0165(5) Uani 1 1 d . . .
C3 C 1.0842(4) 0.9201(2) 0.30674(12) 0.0359(7) Uani 1 1 d . . .
C4 C 1.1933(3) 1.00721(15) 0.18392(12) 0.0277(6) Uani 1 1 d . . .
C5 C 1.1424(2) 0.84917(13) 0.09989(9) 0.0167(5) Uani 1 1 d . . .
C6 C 1.0695(3) 0.72023(14) 0.26556(9) 0.0189(5) Uani 1 1 d . . .
C7 C 1.3294(3) 0.91142(14) 0.04364(9) 0.0198(5) Uani 1 1 d . . .
C8 C 1.3780(4) 0.8602(2) 0.00160(13) 0.0375(8) Uani 1 1 d . . .
C9 C 1.2526(4) 0.98161(19) 0.02097(14) 0.0392(8) Uani 1 1 d . . .
C10 C 1.4537(3) 0.9319(2) 0.08278(12) 0.0339(7) Uani 1 1 d . . .
C11 C 0.8808(3) 0.68496(15) 0.33135(9) 0.0242(6) Uani 1 1 d . . .
C12 C 0.7371(3) 0.6778(3) 0.29870(13) 0.0427(8) Uani 1 1 d . . .
C13 C 0.9209(4) 0.60994(18) 0.35777(12) 0.0332(7) Uani 1 1 d . . .
C14 C 0.8788(4) 0.74931(19) 0.36981(14) 0.0408(8) Uani 1 1 d . . .
C15 C 0.7515(3) 0.80046(17) 0.14730(12) 0.0319(7) Uani 1 1 d . . .
C16 C 0.7804(3) 0.87352(19) 0.16623(12) 0.0325(7) Uani 1 1 d . . .
C17 C 0.8356(3) 0.91675(16) 0.12678(13) 0.0326(7) Uani 1 1 d . . .
C18 C 0.8385(3) 0.8697(2) 0.08347(11) 0.0365(8) Uani 1 1 d . . .
C19 C 0.7880(3) 0.79862(18) 0.09579(12) 0.0347(7) Uani 1 1 d . . .
C20 C 1.4374(2) 0.72478(14) 0.19657(10) 0.0202(5) Uani 1 1 d . . .
C21 C 1.3920(3) 0.66978(15) 0.23196(10) 0.0220(5) Uani 1 1 d . . .
C22 C 1.3774(3) 0.70630(16) 0.27958(10) 0.0242(6) Uani 1 1 d . . .
C23 C 1.4109(3) 0.78369(16) 0.27436(10) 0.0225(5) Uani 1 1 d . . .
C24 C 1.4487(3) 0.79512(15) 0.22296(10) 0.0202(5) Uani 1 1 d . . .
C25 C 0.9599(3) 0.61285(14) 0.16349(10) 0.0189(5) Uani 1 1 d . . .
C26 C 0.8623(3) 0.57960(16) 0.11867(11) 0.0262(6) Uani 1 1 d . . .
C27 C 0.7500(3) 0.52577(17) 0.13882(11) 0.0295(6) Uani 1 1 d . . .
C28 C 0.8228(3) 0.46229(16) 0.17147(12) 0.0327(7) Uani 1 1 d . . .
C29 C 0.9221(3) 0.49413(16) 0.21544(11) 0.0288(6) Uani 1 1 d . . .
C30 C 1.0333(3) 0.54923(15) 0.19588(11) 0.0234(5) Uani 1 1 d . . .
C31 C 1.1862(3) 0.66308(14) 0.09109(9) 0.0187(5) Uani 1 1 d . . .
C32 C 1.1044(3) 0.66860(16) 0.03741(10) 0.0226(5) Uani 1 1 d . . .
C33 C 1.2059(3) 0.65360(17) -0.00543(10) 0.0289(6) Uani 1 1 d . . .
C34 C 1.2803(3) 0.57714(17) 0.00174(11) 0.0339(7) Uani 1 1 d . . .
C35 C 1.3606(3) 0.57021(18) 0.05484(11) 0.0313(6) Uani 1 1 d . . .
C36 C 1.2611(3) 0.58595(15) 0.09781(10) 0.0232(5) Uani 1 1 d . . .
C37 C 0.7850(3) 0.68961(17) 0.94382(12) 0.0338(7) Uani 1 1 d . . .
Cl1 Cl 0.64601(9) 0.66211(5) 0.98267(3) 0.0511(2) Uani 1 1 d . . .
Cl2 Cl 0.85909(9) 0.61035(4) 0.91396(3) 0.0452(2) Uani 1 1 d . . .
H3A H 1.029(3) 0.9409(17) 0.3324(12) 0.044(9) Uiso 1 1 d . . .
H3B H 1.146(4) 0.9582(19) 0.2949(13) 0.054(10) Uiso 1 1 d . . .
H3C H 1.147(4) 0.879(2) 0.3226(15) 0.075(13) Uiso 1 1 d . . .
H4A H 1.142(3) 1.0034(15) 0.1504(11) 0.027(7) Uiso 1 1 d . . .
H4B H 1.123(3) 1.0197(16) 0.2097(11) 0.038(8) Uiso 1 1 d . . .
H4C H 1.267(3) 1.0456(16) 0.1833(10) 0.029(8) Uiso 1 1 d . . .
H8A H 1.428(3) 0.8157(17) 0.0192(11) 0.034(8) Uiso 1 1 d . . .
H8B H 1.448(4) 0.8832(19) -0.0171(13) 0.057(10) Uiso 1 1 d . . .
H8C H 1.299(4) 0.844(2) -0.0198(14) 0.065(12) Uiso 1 1 d . . .
H9A H 1.319(3) 1.0102(18) 0.0039(12) 0.045(9) Uiso 1 1 d . . .
H9B H 1.174(4) 0.9659(18) -0.0049(13) 0.048(10) Uiso 1 1 d . . .
H9C H 1.222(4) 1.0138(19) 0.0486(13) 0.052(10) Uiso 1 1 d . . .
H10A H 1.524(3) 0.9614(16) 0.0679(11) 0.032(8) Uiso 1 1 d . . .
H10B H 1.421(3) 0.9612(17) 0.1107(12) 0.041(9) Uiso 1 1 d . . .
H10C H 1.500(4) 0.886(2) 0.0973(13) 0.055(11) Uiso 1 1 d . . .
H12A H 0.726(4) 0.731(2) 0.2869(13) 0.054(11) Uiso 1 1 d . . .
H12B H 0.744(4) 0.637(2) 0.2727(14) 0.065(12) Uiso 1 1 d . . .
H12C H 0.660(4) 0.669(2) 0.3235(14) 0.066(11) Uiso 1 1 d . . .
H13A H 1.014(4) 0.6144(19) 0.3794(13) 0.055(10) Uiso 1 1 d . . .
H13B H 0.844(3) 0.5972(17) 0.3795(12) 0.040(9) Uiso 1 1 d . . .
H13C H 0.926(3) 0.5707(18) 0.3325(12) 0.041(9) Uiso 1 1 d . . .
H14A H 0.971(3) 0.7495(16) 0.3898(11) 0.030(8) Uiso 1 1 d . . .
H14B H 0.862(3) 0.7978(19) 0.3533(12) 0.045(9) Uiso 1 1 d . . .
H14C H 0.803(4) 0.7413(19) 0.3924(13) 0.055(10) Uiso 1 1 d . . .
H15 H 0.717(3) 0.7607(18) 0.1657(12) 0.044(9) Uiso 1 1 d . . .
H16 H 0.769(3) 0.8860(18) 0.1951(12) 0.041(9) Uiso 1 1 d . . .
H17 H 0.863(3) 0.9647(19) 0.1297(12) 0.051(10) Uiso 1 1 d . . .
H18 H 0.871(3) 0.8806(18) 0.0538(13) 0.046(9) Uiso 1 1 d . . .
H19 H 0.775(3) 0.7594(17) 0.0756(12) 0.039(9) Uiso 1 1 d . . .
H20 H 1.458(3) 0.7158(14) 0.1624(10) 0.023(7) Uiso 1 1 d . . .
H21 H 1.379(3) 0.6199(15) 0.2256(10) 0.021(7) Uiso 1 1 d . . .
H22 H 1.348(3) 0.6852(15) 0.3093(10) 0.027(7) Uiso 1 1 d . . .
H23 H 1.412(3) 0.8189(15) 0.2996(10) 0.021(7) Uiso 1 1 d . . .
H24 H 1.474(3) 0.8383(15) 0.2088(10) 0.021(7) Uiso 1 1 d . . .
H25 H 0.905(3) 0.6379(13) 0.1839(9) 0.012(6) Uiso 1 1 d . . .
H26A H 0.815(3) 0.6163(15) 0.1003(10) 0.025(7) Uiso 1 1 d . . .
H26B H 0.925(3) 0.5518(15) 0.0952(10) 0.026(7) Uiso 1 1 d . . .
H27A H 0.690(3) 0.5528(15) 0.1606(10) 0.024(7) Uiso 1 1 d . . .
H27B H 0.688(3) 0.5060(16) 0.1098(11) 0.035(8) Uiso 1 1 d . . .
H28A H 0.881(3) 0.4302(15) 0.1489(10) 0.028(7) Uiso 1 1 d . . .
H28B H 0.752(3) 0.4313(17) 0.1842(11) 0.037(8) Uiso 1 1 d . . .
H29A H 0.974(3) 0.4540(16) 0.2336(11) 0.030(8) Uiso 1 1 d . . .
H29B H 0.865(3) 0.5206(16) 0.2387(11) 0.035(8) Uiso 1 1 d . . .
H30A H 1.094(3) 0.5216(14) 0.1759(9) 0.015(6) Uiso 1 1 d . . .
H30B H 1.092(3) 0.5696(14) 0.2252(10) 0.022(7) Uiso 1 1 d . . .
H31 H 1.260(3) 0.7009(14) 0.0921(9) 0.018(7) Uiso 1 1 d . . .
H32A H 1.064(3) 0.7140(15) 0.0318(9) 0.017(7) Uiso 1 1 d . . .
H32B H 1.021(3) 0.6290(16) 0.0340(10) 0.029(7) Uiso 1 1 d . . .
H33A H 1.281(3) 0.6914(15) -0.0032(10) 0.024(7) Uiso 1 1 d . . .
H33B H 1.150(3) 0.6561(15) -0.0374(11) 0.027(7) Uiso 1 1 d . . .
H34A H 1.211(3) 0.5372(15) -0.0023(10) 0.024(7) Uiso 1 1 d . . .
H34B H 1.344(3) 0.5687(15) -0.0254(11) 0.029(7) Uiso 1 1 d . . .
H35A H 1.434(3) 0.6041(17) 0.0578(11) 0.035(8) Uiso 1 1 d . . .
H35B H 1.404(3) 0.5213(19) 0.0599(12) 0.047(9) Uiso 1 1 d . . .
H36A H 1.311(3) 0.5814(14) 0.1300(10) 0.019(7) Uiso 1 1 d . . .
H36B H 1.188(3) 0.5469(14) 0.0971(9) 0.017(7) Uiso 1 1 d . . .
H37A H 0.747(3) 0.7211(17) 0.9169(12) 0.039(9) Uiso 1 1 d . . .
H37B H 0.860(3) 0.7132(17) 0.9662(12) 0.039(9) Uiso 1 1 d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 C5 2.055(2) . ?
Mo1 C1 2.103(2) . ?
Mo1 C2 2.262(2) . ?
Mo1 C16 2.291(3) . ?
Mo1 C15 2.296(3) . ?
Mo1 C17 2.349(3) . ?
Mo1 C19 2.355(3) . ?
Mo1 P1 2.3796(8) . ?
Mo1 C18 2.389(3) . ?
Mo1 Mo2 2.6550(5) . ?
Mo2 C6 2.058(2) . ?
Mo2 C2 2.107(2) . ?
Mo2 C1 2.275(2) . ?
Mo2 C20 2.293(2) . ?
Mo2 C24 2.296(2) . ?
Mo2 C21 2.353(2) . ?
Mo2 C23 2.368(2) . ?
Mo2 P1 2.3801(7) . ?
Mo2 C22 2.405(2) . ?
P1 C31 1.861(2) . ?
P1 C25 1.867(2) . ?
O1 C1 1.374(3) . ?
O1 C3 1.427(3) . ?
O2 C2 1.371(3) . ?
O2 C4 1.435(3) . ?
N1 C6 1.153(3) . ?
N1 C11 1.466(3) . ?
N2 C5 1.156(3) . ?
N2 C7 1.458(3) . ?
B1 F2 1.383(4) . ?
B1 F4 1.385(3) . ?
B1 F3 1.387(3) . ?
B1 F1 1.400(3) . ?
C1 C2 1.325(3) . ?
C3 H3A 0.95(3) . ?
C3 H3B 0.95(4) . ?
C3 H3C 0.99(4) . ?
C4 H4A 0.96(3) . ?
C4 H4B 0.99(3) . ?
C4 H4C 0.96(3) . ?
C7 C8 1.511(4) . ?
C7 C10 1.518(4) . ?
C7 C9 1.523(4) . ?
C8 H8A 1.00(3) . ?
C8 H8B 0.93(4) . ?
C8 H8C 0.93(4) . ?
C9 H9A 0.94(3) . ?
C9 H9B 0.99(3) . ?
C9 H9C 0.97(3) . ?
C10 H10A 0.94(3) . ?
C10 H10B 0.96(3) . ?
C10 H10C 0.98(3) . ?
C11 C14 1.511(4) . ?
C11 C13 1.522(4) . ?
C11 C12 1.528(4) . ?
C12 H12A 0.99(3) . ?
C12 H12B 0.99(4) . ?
C12 H12C 1.01(4) . ?
C13 H13A 1.00(3) . ?
C13 H13B 0.97(3) . ?
C13 H13C 0.96(3) . ?
C14 H14A 0.96(3) . ?
C14 H14B 0.96(3) . ?
C14 H14C 0.96(4) . ?
C15 C16 1.397(4) . ?
C15 C19 1.403(4) . ?
C15 H15 0.92(3) . ?
C16 C17 1.404(4) . ?
C16 H16 0.80(3) . ?
C17 C18 1.397(4) . ?
C17 H17 0.88(3) . ?
C18 C19 1.384(4) . ?
C18 H18 0.87(3) . ?
C19 H19 0.87(3) . ?
C20 C24 1.416(4) . ?
C20 C21 1.421(3) . ?
C20 H20 0.93(3) . ?
C21 C22 1.407(4) . ?
C21 H21 0.90(3) . ?
C22 C23 1.408(4) . ?
C22 H22 0.91(3) . ?
C23 C24 1.418(3) . ?
C23 H23 0.90(3) . ?
C24 H24 0.88(3) . ?
C25 C30 1.528(3) . ?
C25 C26 1.532(4) . ?
C25 H25 0.88(2) . ?
C26 C27 1.532(4) . ?
C26 H26A 0.90(3) . ?
C26 H26B 1.00(3) . ?
C27 C28 1.528(4) . ?
C27 H27A 0.95(3) . ?
C27 H27B 0.98(3) . ?
C28 C29 1.516(4) . ?
C28 H28A 1.01(3) . ?
C28 H28B 0.93(3) . ?
C29 C30 1.533(4) . ?
C29 H29A 0.96(3) . ?
C29 H29B 0.96(3) . ?
C30 H30A 0.93(2) . ?
C30 H30B 0.97(3) . ?
C31 C36 1.531(3) . ?
C31 C32 1.533(3) . ?
C31 H31 0.96(3) . ?
C32 C33 1.535(4) . ?
C32 H32A 0.89(3) . ?
C32 H32B 1.04(3) . ?
C33 C34 1.519(4) . ?
C33 H33A 0.96(3) . ?
C33 H33B 0.94(3) . ?
C34 C35 1.516(4) . ?
C34 H34A 0.96(3) . ?
C34 H34B 0.96(3) . ?
C35 C36 1.528(4) . ?
C35 H35A 0.91(3) . ?
C35 H35B 0.96(3) . ?
C36 H36A 0.93(3) . ?
C36 H36B 0.97(3) . ?
C37 Cl2 1.763(3) . ?
C37 Cl1 1.767(3) . ?
C37 H37A 0.94(3) . ?
C37 H37B 0.96(3) . ?
