#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:50:20 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178756 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/10/4101033.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_4101033
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja056408j
_journal_year                    2006
_chemical_formula_sum            'C39 H60 Mo N3'
_chemical_formula_weight         666.84
_chemical_name_common            MoH(tBu(H)C=NAr)(N[Np]Ar)3
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 103.9130(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   38.035(3)
_cell_length_b                   10.1353(9)
_cell_length_c                   20.3079(18)
_cell_measurement_temperature    183(2)
_cell_volume                     7599.0(12)
_diffrn_ambient_temperature      183(2)
_exptl_crystal_density_diffrn    1.166
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4101033
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Mo Mo 0.150462(15) 0.11979(6) 0.57616(3) 0.0238(2) Uani 1 1 d . . .
N1 N 0.13660(14) 0.0557(6) 0.4809(3) 0.0286(13) Uani 1 1 d . . .
C28 C 0.1135(2) -0.1223(8) 0.7078(4) 0.0436(19) Uani 1 1 d . . .
C17 C 0.1564(2) -0.0486(7) 0.5151(4) 0.0279(16) Uani 1 1 d . . .
C31 C 0.16565(18) 0.3618(7) 0.5423(3) 0.0314(16) Uani 1 1 d . . .
N3 N 0.18282(15) 0.2722(6) 0.5932(3) 0.0294(13) Uani 1 1 d . . .
C16 C 0.08703(19) -0.0671(8) 0.4081(3) 0.0362(18) Uani 1 1 d . . .
H16A H 0.0994 -0.1458 0.4203 0.043 Uiso 1 1 calc R . .
C18 C 0.19139(19) -0.0915(7) 0.4979(4) 0.0332(17) Uani 1 1 d . . .
C35 C 0.11315(19) 0.4969(7) 0.4921(4) 0.0365(18) Uani 1 1 d . . .
C32 C 0.1797(2) 0.3913(7) 0.4860(4) 0.0366(17) Uani 1 1 d . . .
H32A H 0.2024 0.3584 0.4845 0.044 Uiso 1 1 calc R . .
N2 N 0.12131(15) 0.0825(5) 0.6409(3) 0.0300(14) Uani 1 1 d . . .
C34 C 0.1281(2) 0.5204(8) 0.4376(4) 0.043(2) Uani 1 1 d . . .
H34A H 0.1155 0.5739 0.4026 0.051 Uiso 1 1 calc R . .
C27 C 0.1313(2) 0.0117(7) 0.7064(3) 0.0338(17) Uani 1 1 d . . .
H27A H 0.1251 0.0669 0.7409 0.041 Uiso 1 1 calc R . .
H27B H 0.1573 -0.0003 0.7185 0.041 Uiso 1 1 calc R . .
C11 C 0.10243(18) 0.0498(7) 0.4363(3) 0.0305(17) Uani 1 1 d . . .
C36 C 0.1327(2) 0.4176(7) 0.5447(4) 0.0370(18) Uani 1 1 d . . .
H36A H 0.1233 0.4019 0.5822 0.044 Uiso 1 1 calc R . .
C211 C 0.0728(2) -0.1105(10) 0.6942(5) 0.067(3) Uani 1 1 d . . .
H21A H 0.0634 -0.0758 0.6495 0.100 Uiso 1 1 calc R . .
H21B H 0.0666 -0.0522 0.7270 0.100 Uiso 1 1 calc R . .
H21C H 0.0625 -0.1960 0.6977 0.100 Uiso 1 1 calc R . .
C111 C 0.1818(2) -0.1555(8) 0.4268(4) 0.049(2) Uani 1 1 d . . .
H11A H 0.1705 -0.0910 0.3937 0.073 Uiso 1 1 calc R . .
H11B H 0.1653 -0.2275 0.4265 0.073 Uiso 1 1 calc R . .
H11C H 0.2034 -0.1877 0.4160 0.073 Uiso 1 1 calc R . .
C37 C 0.22052(18) 0.2930(7) 0.6274(4) 0.0340(17) Uani 1 1 d . . .
H37A H 0.2318 0.3460 0.5985 0.041 Uiso 1 1 calc R . .
H37B H 0.2327 0.2082 0.6338 0.041 Uiso 1 1 calc R . .
C21 C 0.09088(19) 0.1683(7) 0.6315(4) 0.0339(17) Uani 1 1 d . . .
C38 C 0.2261(2) 0.3617(7) 0.6970(4) 0.0403(19) Uani 1 1 d . . .
C23 C 0.0603(3) 0.3575(8) 0.6637(5) 0.057(3) Uani 1 1 d . . .
C13 C 0.0503(2) 0.1686(9) 0.3714(4) 0.045(2) Uani 1 1 d . . .
C33 C 0.1609(2) 0.4678(7) 0.4328(4) 0.0350(18) Uani 1 1 d . . .
C14 C 0.0355(2) 0.0469(10) 0.3453(4) 0.050(2) Uani 1 1 d . . .
H14A H 0.0127 0.0458 0.3157 0.060 Uiso 1 1 calc R . .
C25 C 0.0329(2) 0.2385(10) 0.5622(4) 0.054(2) Uani 1 1 d . . .
C351 C 0.0779(2) 0.5569(10) 0.4965(5) 0.057(2) Uani 1 1 d . . .
H35A H 0.0683 0.6083 0.4565 0.086 Uiso 1 1 calc R . .
H35B H 0.0816 0.6127 0.5358 0.086 Uiso 1 1 calc R . .
H35C H 0.0611 0.4882 0.5001 0.086 Uiso 1 1 calc R . .
C12 C 0.0838(2) 0.1680(8) 0.4165(4) 0.0372(18) Uani 1 1 d . . .
H12A H 0.0942 0.2475 0.4342 0.045 Uiso 1 1 calc R . .
C151 C 0.0381(3) -0.1977(10) 0.3295(4) 0.064(3) Uani 1 1 d . . .
H15A H 0.0150 -0.1817 0.2991 0.096 Uiso 1 1 calc R . .
H15B H 0.0353 -0.2585 0.3642 0.096 Uiso 1 1 calc R . .
H15C H 0.0543 -0.2345 0.3047 0.096 Uiso 1 1 calc R . .
C15 C 0.0534(2) -0.0698(9) 0.3618(4) 0.041(2) Uani 1 1 d . . .
C26 C 0.0625(2) 0.1537(8) 0.5745(4) 0.0416(19) Uani 1 1 d . . .
H26A H 0.0633 0.0860 0.5440 0.050 Uiso 1 1 calc R . .
C311 C 0.2671(2) 0.3778(10) 0.7249(4) 0.058(2) Uani 1 1 d . . .
H31A H 0.2717 0.4207 0.7682 0.087 Uiso 1 1 calc R . .
H31B H 0.2768 0.4302 0.6940 0.087 Uiso 1 1 calc R . .
H31C H 0.2784 0.2925 0.7298 0.087 Uiso 1 1 calc R . .
C310 C 0.2107(2) 0.2782(9) 0.7453(4) 0.052(2) Uani 1 1 d . . .
H31D H 0.2141 0.3228 0.7880 0.078 Uiso 1 1 calc R . .
H31E H 0.2230 0.1947 0.7519 0.078 Uiso 1 1 calc R . .
H31F H 0.1853 0.2643 0.7265 0.078 Uiso 1 1 calc R . .
C110 C 0.2094(2) -0.1952(10) 0.5494(4) 0.060(3) Uani 1 1 d . . .
H11D H 0.2156 -0.1567 0.5939 0.091 Uiso 1 1 calc R . .
H11E H 0.2310 -0.2270 0.5380 0.091 Uiso 1 1 calc R . .
H11F H 0.1930 -0.2674 0.5489 0.091 Uiso 1 1 calc R . .
C22 C 0.0889(2) 0.2718(7) 0.6762(4) 0.042(2) Uani 1 1 d . . .
H22A H 0.1075 0.2825 0.7150 0.050 Uiso 1 1 calc R . .
C331 C 0.1762(3) 0.4925(9) 0.3721(4) 0.054(2) Uani 1 1 d . . .
H33A H 0.1597 0.5470 0.3401 0.080 Uiso 1 1 calc R . .
H33B H 0.1794 0.4100 0.3511 0.080 Uiso 1 1 calc R . .
H33C H 0.1991 0.5364 0.3863 0.080 Uiso 1 1 calc R . .
C19 C 0.2166(2) 0.0224(9) 0.4964(5) 0.055(2) Uani 1 1 d . . .
H19A H 0.2048 0.0859 0.4633 0.082 Uiso 1 1 calc R . .
H19B H 0.2381 -0.0092 0.4845 0.082 Uiso 1 1 calc R . .
H19C H 0.2231 0.0632 0.5403 0.082 Uiso 1 1 calc R . .
C39 C 0.2082(3) 0.4974(9) 0.6884(5) 0.064(3) Uani 1 1 d . . .
H39A H 0.2116 0.5391 0.7320 0.096 Uiso 1 1 calc R . .
H39B H 0.1827 0.4877 0.6685 0.096 Uiso 1 1 calc R . .
H39C H 0.2189 0.5508 0.6594 0.096 Uiso 1 1 calc R . .
C210 C 0.1241(3) -0.2144(9) 0.6573(5) 0.070(3) Uani 1 1 d . . .
H21D H 0.1152 -0.1805 0.6123 0.104 Uiso 1 1 calc R . .
H21E H 0.1140 -0.3001 0.6607 0.104 Uiso 1 1 calc R . .
H21F H 0.1501 -0.2210 0.6670 0.104 Uiso 1 1 calc R . .
C251 C 0.0009(3) 0.2153(13) 0.5029(5) 0.084(4) Uani 1 1 d . . .
H25A H -0.0169 0.2828 0.5020 0.125 Uiso 1 1 calc R . .
H25B H -0.0095 0.1306 0.5075 0.125 Uiso 1 1 calc R . .
H25C H 0.0088 0.2179 0.4614 0.125 Uiso 1 1 calc R . .
C24 C 0.0325(3) 0.3410(10) 0.6059(5) 0.062(3) Uani 1 1 d . . .
H24A H 0.0133 0.4005 0.5967 0.074 Uiso 1 1 calc R . .
C231 C 0.0590(3) 0.4719(9) 0.7119(6) 0.084(4) Uani 1 1 d . . .
H23A H 0.0801 0.4691 0.7491 0.126 Uiso 1 1 calc R . .
H23B H 0.0376 0.4648 0.7289 0.126 Uiso 1 1 calc R . .
H23C H 0.0586 0.5538 0.6880 0.126 Uiso 1 1 calc R . .
C29 C 0.1280(2) -0.1771(9) 0.7797(4) 0.057(2) Uani 1 1 d . . .
H29A H 0.1539 -0.1859 0.7887 0.085 Uiso 1 1 calc R . .
H29B H 0.1174 -0.2618 0.7833 0.085 Uiso 1 1 calc R . .
H29C H 0.1219 -0.1177 0.8121 0.085 Uiso 1 1 calc R . .
C131 C 0.0310(3) 0.2973(11) 0.3485(5) 0.068(3) Uani 1 1 d . . .
H13A H 0.0450 0.3694 0.3718 0.102 Uiso 1 1 calc R . .
H13B H 0.0076 0.2966 0.3587 0.102 Uiso 1 1 calc R . .
H13C H 0.0281 0.3075 0.3005 0.102 Uiso 1 1 calc R . .
H1 H 0.186(2) 0.041(10) 0.627(5) 0.08(3) Uiso 1 1 d . . .
H17A H 0.1458(18) -0.112(7) 0.526(3) 0.023(19) 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
Mo N2 1.950(6) . ?
Mo N3 1.953(6) . ?
Mo N1 1.988(5) . ?
Mo C17 2.153(7) . ?
N1 C17 1.383(9) . ?
N1 C11 1.395(8) . ?
C28 C210 1.511(12) . ?
C28 C211 1.512(12) . ?
C28 C27 1.520(11) . ?
C28 C29 1.535(11) . ?
C17 C18 1.519(10) . ?
C31 C36 1.387(10) . ?
C31 C32 1.408(10) . ?
C31 N3 1.412(9) . ?
N3 C37 1.451(9) . ?
C16 C11 1.384(10) . ?
C16 C15 1.394(10) . ?
C18 C19 1.506(11) . ?
C18 C110 1.525(11) . ?
C18 C111 1.544(10) . ?
C35 C34 1.380(11) . ?
C35 C36 1.398(10) . ?
C35 C351 1.495(11) . ?
C32 C33 1.381(10) . ?
N2 C21 1.423(9) . ?
N2 C27 1.478(9) . ?
C34 C33 1.385(11) . ?
C11 C12 1.401(10) . ?
C37 C38 1.544(10) . ?
C21 C26 1.388(11) . ?
C21 C22 1.401(11) . ?
C38 C310 1.515(11) . ?
C38 C39 1.527(11) . ?
C38 C311 1.533(11) . ?
C23 C22 1.369(12) . ?
C23 C24 1.388(14) . ?
C23 C231 1.525(13) . ?
C13 C12 1.381(11) . ?
C13 C14 1.405(13) . ?
C13 C131 1.513(12) . ?
C33 C331 1.503(10) . ?
C14 C15 1.366(12) . ?
C25 C24 1.369(14) . ?
C25 C26 1.391(11) . ?
C25 C251 1.510(13) . ?
C151 C15 1.505(12) . ?
