#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/20/4062068.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_4062068
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_moiety         'C42 H56 N2 O Yb '
_chemical_formula_sum            'C42 H56 N2 O Yb'
_chemical_formula_weight         777.96
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.698(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.683(2)
_cell_length_b                   11.1296(12)
_cell_length_c                   20.150(2)
_cell_measurement_temperature    193.1
_cell_volume                     3817.5(7)
_exptl_crystal_density_diffrn    1.353
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C42 H56 N2 O Yb '
_cod_database_code               4062068
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-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
Yb1 Yb 0.799780(10) 0.024600(10) 0.687760(10) 0.02846(5) Uani 1.00 1 d . . .
O1 O 0.8669(2) -0.1186(3) 0.6366(2) 0.0526(9) Uani 1.00 1 d . . .
N1 N 0.7077(2) 0.0891(3) 0.5857(1) 0.0321(7) Uani 1.00 1 d . . .
N2 N 0.6893(2) -0.0842(3) 0.6984(2) 0.0332(7) Uani 1.00 1 d . . .
C1 C 0.8662(3) 0.1168(5) 0.8159(2) 0.0522(12) Uani 1.00 1 d . . .
C2 C 0.8145(3) 0.2062(6) 0.7768(3) 0.069(2) Uani 1.00 1 d . . .
C3 C 0.8467(3) 0.2494(4) 0.7269(3) 0.068(1) Uani 1.00 1 d . . .
C4 C 0.9163(3) 0.1899(4) 0.7289(2) 0.0527(12) Uani 1.00 1 d . . .
C5 C 0.9313(2) 0.1082(4) 0.7847(2) 0.0406(9) Uani 1.00 1 d . . .
C6 C 0.9942(3) 0.0289(5) 0.8132(3) 0.059(1) Uani 1.00 1 d . . .
C7 C 0.9932(4) -0.0342(5) 0.8707(3) 0.083(2) Uani 1.00 1 d . . .
C8 C 0.9330(5) -0.0298(6) 0.9001(3) 0.092(2) Uani 1.00 1 d . . .
C9 C 0.8672(4) 0.0447(7) 0.8732(3) 0.083(2) Uani 1.00 1 d . . .
C10 C 0.6108(3) 0.0440(4) 0.4740(2) 0.0530(12) Uani 1.00 1 d . . .
C11 C 0.6537(2) 0.0159(3) 0.5491(2) 0.0359(10) Uani 1.00 1 d . . .
C12 C 0.6292(2) -0.0911(4) 0.5747(2) 0.0418(10) Uani 1.00 1 d . . .
C13 C 0.6392(2) -0.1320(4) 0.6431(2) 0.0389(9) Uani 1.00 1 d . . .
C14 C 0.5869(3) -0.2359(5) 0.6500(3) 0.062(1) Uani 1.00 1 d . . .
C15 C 0.7180(2) 0.2070(3) 0.5613(2) 0.0342(8) Uani 1.00 1 d . . .
C16 C 0.6690(2) 0.3007(4) 0.5716(2) 0.0443(10) Uani 1.00 1 d . . .
C17 C 0.6860(3) 0.4180(4) 0.5554(3) 0.0568(13) Uani 1.00 1 d . . .
C18 C 0.7493(4) 0.4434(5) 0.5310(3) 0.064(2) Uani 1.00 1 d . . .
C19 C 0.7959(3) 0.3514(4) 0.5204(2) 0.0576(13) Uani 1.00 1 d . . .
C20 C 0.7824(2) 0.2321(4) 0.5349(2) 0.0421(10) Uani 1.00 1 d . . .
C21 C 0.5978(3) 0.2775(4) 0.5989(3) 0.063(2) Uani 1.00 1 d . . .
C22 C 0.6033(3) 0.3416(6) 0.6660(3) 0.075(2) Uani 1.00 1 d . . .
C23 C 0.5215(3) 0.3151(9) 0.5469(4) 0.110(3) Uani 1.00 1 d . . .
C24 C 0.8339(3) 0.1329(4) 0.5200(2) 0.0506(12) Uani 1.00 1 d . . .
C25 C 0.9213(3) 0.1634(6) 0.5411(3) 0.072(2) Uani 1.00 1 d . . .
C26 C 0.8107(4) 0.0996(7) 0.4443(3) 0.092(2) Uani 1.00 1 d . . .
C27 C 0.6877(2) -0.1250(4) 0.7654(2) 0.0373(9) Uani 1.00 1 d . . .
C28 C 0.7283(2) -0.2296(4) 0.7943(2) 0.0430(10) Uani 1.00 1 d . . .
C29 C 0.7251(3) -0.2650(4) 0.8603(2) 0.0532(12) Uani 1.00 1 d . . .
C30 C 0.6838(3) -0.2009(5) 0.8961(2) 0.060(1) Uani 1.00 1 d . . .
C31 C 0.6462(3) -0.0959(5) 0.8683(2) 0.057(1) Uani 1.00 1 d . . .
C32 C 0.6487(2) -0.0553(4) 0.8038(2) 0.0456(11) Uani 1.00 1 d . . .
C33 C 0.7769(3) -0.3016(4) 0.7567(2) 0.0531(12) Uani 1.00 1 d . . .
C34 C 0.8638(3) -0.2796(6) 0.7874(3) 0.084(2) Uani 1.00 1 d . . .
C35 C 0.7592(5) -0.4370(5) 0.7550(4) 0.096(3) Uani 1.00 1 d . . .
C36 C 0.6073(3) 0.0619(5) 0.7743(3) 0.0553(13) Uani 1.00 1 d . . .
C37 C 0.6106(4) 0.1564(6) 0.8305(3) 0.085(2) Uani 1.00 1 d . . .
C38 C 0.5234(4) 0.0415(6) 0.7314(4) 0.085(2) Uani 1.00 1 d . . .
C39 C 0.8300(4) -0.2075(7) 0.5878(4) 0.096(3) Uani 1.00 1 d . . .
C40 C 0.8826(5) -0.2477(11) 0.5519(4) 0.142(4) Uani 1.00 1 d . . .
C41 C 0.9603(4) -0.1887(6) 0.5827(3) 0.091(2) Uani 1.00 1 d . . .
C42 C 0.9503(3) -0.1285(6) 0.6476(3) 0.072(2) Uani 1.00 1 d . . .
H1 H 0.7724(3) 0.2427(6) 0.7903(3) 0.080(2) Uiso 1.00 1 c . . .
H2 H 0.8289(3) 0.3188(4) 0.6997(3) 0.072(2) Uiso 1.00 1 c . . .
H3 H 0.9529(3) 0.2114(4) 0.7040(2) 0.060(2) Uiso 1.00 1 c . . .
H4 H 1.0361(3) 0.0208(5) 0.7924(3) 0.067(2) Uiso 1.00 1 c . . .
H5 H 1.0371(4) -0.0836(5) 0.8912(3) 0.088(2) Uiso 1.00 1 c . . .
H6 H 0.9348(5) -0.0778(6) 0.9395(3) 0.104(3) Uiso 1.00 1 c . . .
H7 H 0.8244(4) 0.0461(7) 0.8933(3) 0.102(3) Uiso 1.00 1 c . . .
H8 H 0.6304(3) 0.1170(4) 0.4608(2) 0.059(2) Uiso 1.00 1 c . . .
H9 H 0.6195(3) -0.0194(4) 0.4454(2) 0.059(2) Uiso 1.00 1 c . . .
H10 H 0.5560(3) 0.0517(4) 0.4691(2) 0.059(2) Uiso 1.00 1 c . . .
H11 H 0.6017(2) -0.1453(4) 0.5401(2) 0.048(1) Uiso 1.00 1 c . . .
H12 H 0.5543(3) -0.2125(5) 0.6783(3) 0.071(2) Uiso 1.00 1 c . . .
H13 H 0.5550(3) -0.2589(5) 0.6059(3) 0.071(2) Uiso 1.00 1 c . . .
H14 H 0.6187(3) -0.3019(5) 0.6707(3) 0.071(2) Uiso 1.00 1 c . . .
H15 H 0.6527(3) 0.4815(4) 0.5617(3) 0.065(2) Uiso 1.00 1 c . . .
H16 H 0.7605(4) 0.5239(5) 0.5213(3) 0.075(2) Uiso 1.00 1 c . . .
H17 H 0.8395(3) 0.3692(4) 0.5030(2) 0.070(2) Uiso 1.00 1 c . . .
H18 H 0.5954(3) 0.1938(4) 0.6072(3) 0.076(2) Uiso 1.00 1 c . . .
H19 H 0.6492(3) 0.3174(6) 0.7002(3) 0.090(2) Uiso 1.00 1 c . . .
H20 H 0.6054(3) 0.4256(6) 0.6583(3) 0.090(2) Uiso 1.00 1 c . . .
H21 H 0.5582(3) 0.3236(6) 0.6812(3) 0.090(2) Uiso 1.00 1 c . . .
H22 H 0.5232(3) 0.3988(9) 0.5382(4) 0.128(4) Uiso 1.00 1 c . . .
H23 H 0.5154(3) 0.2720(9) 0.5051(4) 0.128(4) Uiso 1.00 1 c . . .
H24 H 0.4784(3) 0.2982(9) 0.5651(4) 0.128(4) Uiso 1.00 1 c . . .
H25 H 0.8266(3) 0.0636(4) 0.5451(2) 0.064(2) Uiso 1.00 1 c . . .
H26 H 0.9509(3) 0.0981(6) 0.5308(3) 0.088(2) Uiso 1.00 1 c . . .
H27 H 0.9297(3) 0.2326(6) 0.5164(3) 0.088(2) Uiso 1.00 1 c . . .
H28 H 0.9376(3) 0.1795(6) 0.5891(3) 0.088(2) Uiso 1.00 1 c . . .
H29 H 0.7571(4) 0.0757(7) 0.4304(3) 0.109(3) Uiso 1.00 1 c . . .
H30 H 0.8179(4) 0.1680(7) 0.4185(3) 0.110(3) Uiso 1.00 1 c . . .
H31 H 0.8427(4) 0.0356(7) 0.4364(3) 0.109(3) Uiso 1.00 1 c . . .
H32 H 0.7521(3) -0.3357(4) 0.8800(2) 0.063(2) Uiso 1.00 1 c . . .
H33 H 0.6811(3) -0.2281(5) 0.9401(2) 0.074(2) Uiso 1.00 1 c . . .
H34 H 0.6189(3) -0.0500(5) 0.8942(2) 0.072(2) Uiso 1.00 1 c . . .
H35 H 0.7640(3) -0.2737(4) 0.7105(2) 0.063(2) Uiso 1.00 1 c . . .
H36 H 0.8781(3) -0.3065(6) 0.8339(3) 0.102(3) Uiso 1.00 1 c . . .
H37 H 0.8933(3) -0.3224(6) 0.7621(3) 0.102(3) Uiso 1.00 1 c . . .
H38 H 0.8745(3) -0.1961(6) 0.7862(3) 0.102(3) Uiso 1.00 1 c . . .
H39 H 0.7049(5) -0.4492(5) 0.7335(4) 0.115(3) Uiso 1.00 1 c . . .
H40 H 0.7895(5) -0.4782(5) 0.7298(4) 0.115(3) Uiso 1.00 1 c . . .
H41 H 0.7717(5) -0.4669(5) 0.8008(4) 0.115(3) Uiso 1.00 1 c . . .
H42 H 0.6353(3) 0.0945(5) 0.7444(3) 0.070(2) Uiso 1.00 1 c . . .
H43 H 0.6637(4) 0.1713(6) 0.8552(3) 0.108(3) Uiso 1.00 1 c . . .
H44 H 0.5870(4) 0.2290(6) 0.8102(3) 0.108(3) Uiso 1.00 1 c . . .
H45 H 0.5827(4) 0.1263(6) 0.8611(3) 0.108(3) Uiso 1.00 1 c . . .
H46 H 0.5002(4) 0.1152(6) 0.7124(4) 0.101(3) Uiso 1.00 1 c . . .
H47 H 0.5236(4) -0.0131(6) 0.6952(4) 0.102(3) Uiso 1.00 1 c . . .
H48 H 0.4940(4) 0.0083(6) 0.7600(4) 0.101(3) Uiso 1.00 1 c . . .
H49 H 0.8127(4) -0.2725(7) 0.6105(4) 0.123(3) Uiso 1.00 1 c . . .
H50 H 0.7862(4) -0.1719(7) 0.5558(4) 0.123(3) Uiso 1.00 1 c . . .
H51 H 0.8881(5) -0.3324(11) 0.5568(4) 0.167(5) Uiso 1.00 1 c . . .
H52 H 0.8649(5) -0.2277(11) 0.5044(4) 0.167(5) Uiso 1.00 1 c . . .
H53 H 1.0012(4) -0.2466(6) 0.5941(3) 0.119(3) Uiso 1.00 1 c . . .
H54 H 0.9716(4) -0.1312(6) 0.5519(3) 0.119(3) Uiso 1.00 1 c . . .
H55 H 0.9740(3) -0.0512(6) 0.6527(3) 0.087(2) Uiso 1.00 1 c . . .
H56 H 0.9730(3) -0.1755(6) 0.6873(3) 0.087(2) Uiso 1.00 1 c . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Yb1 . O1 . 2.383(3) yes
Yb1 . N1 . 2.363(3) yes
Yb1 . N2 . 2.358(3) yes
Yb1 . C1 . 2.731(4) yes
Yb1 . C2 . 2.669(5) yes
Yb1 . C3 . 2.687(5) yes
Yb1 . C4 . 2.719(4) yes
Yb1 . C5 . 2.762(3) yes
O1 . C39 . 1.422(6) yes
O1 . C42 . 1.434(5) yes
N1 . C11 . 1.319(5) yes
N1 . C15 . 1.430(5) yes
N2 . C13 . 1.332(5) yes
N2 . C27 . 1.431(4) yes
C1 . C2 . 1.434(8) yes
C1 . C5 . 1.457(6) yes
C1 . C9 . 1.402(8) yes
C2 . C3 . 1.371(8) yes
C2 . H1 . 0.950(8) no
C3 . C4 . 1.389(7) yes
C3 . H2 . 0.950(7) no
C4 . C5 . 1.414(6) yes
C4 . H3 . 0.950(7) no
C5 . C6 . 1.414(6) yes
C6 . C7 . 1.359(8) yes
C6 . H4 . 0.950(8) no
C7 . C8 . 1.351(11) yes
C7 . H5 . 0.950(9) no
C8 . C9 . 1.412(12) yes
C8 . H6 . 0.950(9) no
C9 . H7 . 0.950(11) no
C10 . C11 . 1.530(5) yes
C10 . H8 . 0.950(7) no
C10 . H9 . 0.950(7) no
C10 . H10 . 0.950(7) no
C11 . C12 . 1.412(5) yes
C12 . C13 . 1.416(5) yes
C12 . H11 . 0.950(5) no
C13 . C14 . 1.512(5) yes
C14 . H12 . 0.950(7) no
C14 . H13 . 0.950(6) no
C14 . H14 . 0.950(7) no
C15 . C16 . 1.407(6) yes
C15 . C20 . 1.408(5) yes
C16 . C17 . 1.399(6) yes
C16 . C21 . 1.527(6) yes
C17 . C18 . 1.368(7) yes
C17 . H15 . 0.950(7) no
C18 . C19 . 1.366(8) yes
C18 . H16 . 0.950(7) no
C19 . C20 . 1.394(6) yes
C19 . H17 . 0.950(8) no
C20 . C24 . 1.512(6) yes
C21 . C22 . 1.508(7) yes
C21 . C23 . 1.526(8) yes
C21 . H18 . 0.950(7) no
C22 . H19 . 0.950(7) no
C22 . H20 . 0.950(9) no
C22 . H21 . 0.950(9) no
C23 . H22 . 0.950(13) no
C23 . H23 . 0.950(11) no
C23 . H24 . 0.950(9) no
C24 . C25 . 1.526(7) yes
C24 . C26 . 1.514(7) yes
C24 . H25 . 0.950(6) no
C25 . H26 . 0.950(9) no
C25 . H27 . 0.950(9) no
C25 . H28 . 0.950(7) no
C26 . H29 . 0.950(9) no
C26 . H30 . 0.950(10) no
C26 . H31 . 0.950(10) no
C27 . C28 . 1.409(6) yes
C27 . C32 . 1.403(6) yes
C28 . C29 . 1.402(6) yes
C28 . C33 . 1.519(6) yes
C29 . C30 . 1.359(6) yes
C29 . H32 . 0.950(6) no
C30 . C31 . 1.385(7) yes
C30 . H33 . 0.950(7) no
C31 . C32 . 1.389(6) yes
C31 . H34 . 0.950(7) no
C32 . C36 . 1.534(6) yes
C33 . C34 . 1.513(7) yes
C33 . C35 . 1.537(7) yes
C33 . H35 . 0.950(6) no
C34 . H36 . 0.950(9) no
C34 . H37 . 0.950(9) no
C34 . H38 . 0.950(9) no
C35 . H39 . 0.950(11) no
C35 . H40 . 0.950(11) no
C35 . H41 . 0.950(10) no
C36 . C37 . 1.533(8) yes
C36 . C38 . 1.519(8) yes
C36 . H42 . 0.950(8) no
C37 . H43 . 0.950(8) no
C37 . H44 . 0.950(8) no
C37 . H45 . 0.950(10) no
C38 . H46 . 0.950(9) no
C38 . H47 . 0.950(10) no
C38 . H48 . 0.950(11) no
C39 . C40 . 1.397(8) yes
C39 . H49 . 0.950(10) no
C39 . H50 . 0.950(9) no
C40 . C41 . 1.498(11) yes
C40 . H51 . 0.95(2) no
C40 . H52 . 0.950(11) no
C41 . C42 . 1.520(8) yes
C41 . H53 . 0.950(10) no
C41 . H54 . 0.950(10) no
C42 . H55 . 0.950(9) no
C42 . H56 . 0.950(8) no
