#------------------------------------------------------------------------------
#$Date: 2017-02-15 10:39:23 +0200 (Wed, 15 Feb 2017) $
#$Revision: 192122 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/22/4062225.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_4062225
loop_
_publ_author_name
'Basuli, Falguni'
'Tomaszewski, John'
'Huffman, John C.'
'Mindiola, Daniel J.'
_publ_section_title
;
 Carbon-Oxygen Bond Cleavage Promoted by a Scandium Borohydride Complex
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              4705
_journal_page_last               4714
_journal_paper_doi               10.1021/om030374b
_journal_volume                  22
_journal_year                    2003
_chemical_formula_sum            'C56 H75 N3 O1.5 Sc'
_chemical_formula_weight         859.15
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                97.9060(10)
_cell_angle_beta                 95.6130(10)
_cell_angle_gamma                105.8220(10)
_cell_formula_units_Z            2
_cell_length_a                   10.2169(3)
_cell_length_b                   11.5960(4)
_cell_length_c                   22.0076(7)
_cell_measurement_temperature    138(2)
_cell_volume                     2459.55(14)
_diffrn_ambient_temperature      138(2)
_exptl_crystal_density_diffrn    1.160
_cod_original_formula_sum        'C56 H75 N3 O1.50 Sc'
_cod_database_code               4062225
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Sc1 Sc 0.38241(2) 0.67558(2) 0.281662(11) 0.01406(6) Uani 1 1 d . . .
C1S C 0.1804(5) 0.9313(4) -0.0202(2) 0.0451(9) Uiso 0.50 1 d P . .
N2 N 0.57313(11) 0.75320(10) 0.24784(5) 0.0156(2) Uani 1 1 d . . .
C2S C 0.1072(4) 1.0133(3) 0.01108(17) 0.0328(7) Uiso 0.50 1 d P . .
C3 C 0.67530(13) 0.70426(12) 0.25778(6) 0.0173(3) Uani 1 1 d . . .
O3S O -0.0335(2) 0.97347(19) -0.01249(10) 0.0289(5) Uiso 0.50 1 d P . .
C4 C 0.65783(14) 0.58758(12) 0.27425(6) 0.0185(3) Uani 1 1 d . . .
C4S C -0.1081(4) 1.0468(3) 0.01592(18) 0.0344(7) Uiso 0.50 1 d P . .
C5 C 0.53900(14) 0.49074(12) 0.26962(6) 0.0175(3) Uani 1 1 d . . .
C5S C -0.2557(4) 1.0009(4) -0.0116(2) 0.0402(8) Uiso 0.50 1 d P . .
N6 N 0.41226(11) 0.50200(10) 0.25710(5) 0.0162(2) Uani 1 1 d . . .
H6S H 0.167(5) 0.925(4) -0.068(2) 0.055(13) Uiso 0.50 1 d P . .
C7 C 0.60005(13) 0.86683(12) 0.22434(6) 0.0168(3) Uani 1 1 d . . .
H7S H 0.154(5) 0.868(4) -0.0144(18) 0.038(11) Uiso 0.50 1 d P . .
C8 C 0.55532(14) 0.86291(13) 0.16135(6) 0.0205(3) Uani 1 1 d . . .
C9 C 0.58369(16) 0.97220(14) 0.13819(7) 0.0260(3) Uani 1 1 d . . .
H9S H 0.163(4) 1.106(3) 0.0021(16) 0.033(9) Uiso 0.50 1 d P . .
C10 C 0.65260(16) 1.08187(14) 0.17607(7) 0.0269(3) Uani 1 1 d . . .
H10S H 0.120(4) 1.002(3) 0.0624(17) 0.038(10) Uiso 0.50 1 d P . .
C11 C 0.69105(15) 1.08519(13) 0.23834(7) 0.0230(3) Uani 1 1 d . . .
H11S H -0.072(4) 1.141(4) 0.0070(18) 0.039(11) Uiso 0.50 1 d P . .
C12 C 0.66450(13) 0.97860(12) 0.26415(6) 0.0182(3) Uani 1 1 d . . .
H12S H -0.096(4) 1.045(3) 0.0647(16) 0.025(9) Uiso 0.50 1 d P . .
C13 C 0.70197(14) 0.98774(12) 0.33348(6) 0.0195(3) Uani 1 1 d . . .
H13S H -0.293(3) 1.050(3) 0.0056(13) 0.006(6) Uiso 0.50 1 d P . .
C14 C 0.85258(16) 1.05886(15) 0.35705(8) 0.0276(3) Uani 1 1 d . . .
H14S H -0.304(4) 0.921(3) -0.0046(17) 0.037(10) Uiso 0.50 1 d P . .
C15 C 0.60895(16) 1.04715(14) 0.36918(7) 0.0255(3) Uani 1 1 d . . .
H15S H -0.268(4) 0.992(4) -0.057(2) 0.059(13) Uiso 0.50 1 d P . .
C16 C 0.48353(15) 0.74267(14) 0.11858(7) 0.0228(3) Uani 1 1 d . . .
C17 C 0.37766(19) 0.75344(17) 0.06723(8) 0.0332(4) Uani 1 1 d . . .
C18 C 0.59025(18) 0.68818(17) 0.09150(8) 0.0340(4) Uani 1 1 d . . .
C19 C 0.82115(14) 0.77194(14) 0.25204(8) 0.0235(3) Uani 1 1 d . . .
C20 C 0.55672(18) 0.36957(14) 0.27979(8) 0.0258(3) Uani 1 1 d . . .
C21 C 0.29679(13) 0.39501(11) 0.23602(6) 0.0168(3) Uani 1 1 d . . .
C22 C 0.26919(14) 0.34268(12) 0.17252(6) 0.0198(3) Uani 1 1 d . . .
C23 C 0.15207(15) 0.24465(13) 0.15202(7) 0.0224(3) Uani 1 1 d . . .
C24 C 0.06233(15) 0.20023(13) 0.19237(7) 0.0225(3) Uani 1 1 d . . .
C25 C 0.08974(14) 0.25258(13) 0.25409(7) 0.0219(3) Uani 1 1 d . . .
C26 C 0.20687(14) 0.35001(12) 0.27743(6) 0.0186(3) Uani 1 1 d . . .
C27 C 0.23227(15) 0.40240(13) 0.34628(6) 0.0225(3) Uani 1 1 d . . .
C28 C 0.11600(18) 0.45285(16) 0.36488(8) 0.0315(4) Uani 1 1 d . . .
C29 C 0.2502(2) 0.30663(16) 0.38533(8) 0.0338(4) Uani 1 1 d . . .
C30 C 0.36195(15) 0.39167(14) 0.12585(7) 0.0248(3) Uani 1 1 d . . .
C31 C 0.2809(2) 0.4089(2) 0.06819(9) 0.0438(5) Uani 1 1 d . . .
C32 C 0.4511(2) 0.3099(2) 0.10836(11) 0.0494(5) Uani 1 1 d . . .
N33 N 0.19822(12) 0.64315(11) 0.22663(6) 0.0199(2) Uani 1 1 d . . .
C34 C 0.12219(13) 0.69491(12) 0.18864(6) 0.0180(3) Uani 1 1 d . . .
C35 C 0.01386(14) 0.62246(13) 0.14148(6) 0.0214(3) Uani 1 1 d . . .
C36 C -0.05214(16) 0.68048(16) 0.10265(7) 0.0284(3) Uani 1 1 d . . .
C37 C -0.01775(17) 0.80600(16) 0.10944(8) 0.0324(4) Uani 1 1 d . . .
C38 C 0.08405(16) 0.87627(15) 0.15664(8) 0.0279(3) Uani 1 1 d . . .
C39 C 0.15404(14) 0.82352(13) 0.19672(7) 0.0203(3) Uani 1 1 d . . .
C40 C 0.25944(14) 0.90106(12) 0.25064(7) 0.0220(3) Uani 1 1 d . . .
C41 C 0.19809(16) 0.89834(16) 0.31145(8) 0.0286(3) Uani 1 1 d . . .
C42 C 0.32160(18) 1.03253(15) 0.24182(10) 0.0337(4) Uani 1 1 d . . .
C43 C -0.03083(15) 0.48507(14) 0.13640(7) 0.0259(3) Uani 1 1 d . . .
C44 C -0.1116(2) 0.4160(2) 0.07366(9) 0.0434(5) Uani 1 1 d . . .
C45 C -0.11611(16) 0.44725(15) 0.18745(8) 0.0289(3) Uani 1 1 d . . .
O46 O 0.40835(9) 0.72908(8) 0.36844(4) 0.0193(2) Uani 1 1 d . . .
C47 C 0.44515(14) 0.78516(12) 0.43093(6) 0.0175(3) Uani 1 1 d . . .
C48 C 0.35504(14) 0.71210(12) 0.47226(6) 0.0184(3) Uani 1 1 d . . .
C49 C 0.22877(15) 0.73170(13) 0.48058(7) 0.0224(3) Uani 1 1 d . . .
C50 C 0.14419(15) 0.66589(14) 0.51760(7) 0.0261(3) Uani 1 1 d . . .
C51 C 0.18559(16) 0.58039(14) 0.54655(7) 0.0271(3) Uani 1 1 d . . .
C52 C 0.31117(16) 0.56061(14) 0.53863(7) 0.0281(3) Uani 1 1 d . . .
C53 C 0.39520(15) 0.62627(13) 0.50168(7) 0.0231(3) Uani 1 1 d . . .
C54 C 0.59758(14) 0.80736(12) 0.45253(6) 0.0180(3) Uani 1 1 d . . .
C55 C 0.67405(15) 0.74219(13) 0.42192(6) 0.0206(3) Uani 1 1 d . . .
C56 C 0.81372(15) 0.76551(14) 0.44138(7) 0.0242(3) Uani 1 1 d . . .
C57 C 0.87891(15) 0.85447(14) 0.49208(7) 0.0258(3) Uani 1 1 d . . .
C58 C 0.80290(16) 0.91910(13) 0.52369(7) 0.0257(3) Uani 1 1 d . . .
C59 C 0.66373(15) 0.89561(13) 0.50435(7) 0.0225(3) Uani 1 1 d . . .
H60 H 0.7414(18) 0.5669(15) 0.2847(8) 0.030(5) Uiso 1 1 d . . .
H61 H 0.5550(17) 0.9698(15) 0.0952(8) 0.029(4) Uiso 1 1 d . . .
H62 H 0.6708(16) 1.1518(15) 0.1597(7) 0.022(4) Uiso 1 1 d . . .
H63 H 0.7354(16) 1.1639(15) 0.2664(7) 0.024(4) Uiso 1 1 d . . .
H64 H 0.6856(15) 0.9085(13) 0.3436(7) 0.013(4) Uiso 1 1 d . . .
H65 H 0.9156(18) 1.0288(16) 0.3320(8) 0.032(5) Uiso 1 1 d . . .
H66 H 0.8682(17) 1.1467(17) 0.3562(8) 0.030(4) Uiso 1 1 d . . .
H67 H 0.8760(18) 1.0496(16) 0.3999(8) 0.031(5) Uiso 1 1 d . . .
H68 H 0.6363(18) 1.0537(15) 0.4136(9) 0.031(5) Uiso 1 1 d . . .
H69 H 0.6173(17) 1.1306(16) 0.3612(8) 0.027(4) Uiso 1 1 d . . .
H70 H 0.5108(18) 0.9983(16) 0.3570(8) 0.032(5) Uiso 1 1 d . . .
H71 H 0.4377(17) 0.6850(15) 0.1425(8) 0.028(4) Uiso 1 1 d . . .
H72 H 0.310(2) 0.7929(18) 0.0838(9) 0.047(6) Uiso 1 1 d . . .
H73 H 0.331(2) 0.6728(19) 0.0449(9) 0.044(5) Uiso 1 1 d . . .
H74 H 0.4262(19) 0.7978(17) 0.0361(9) 0.038(5) Uiso 1 1 d . . .
H75 H 0.654(2) 0.6736(17) 0.1234(9) 0.042(5) Uiso 1 1 d . . .
H76 H 0.5461(19) 0.6091(17) 0.0646(9) 0.036(5) Uiso 1 1 d . . .
H77 H 0.641(2) 0.7445(18) 0.0677(9) 0.045(6) Uiso 1 1 d . . .
H78 H 0.824(2) 0.8267(19) 0.2243(10) 0.049(6) Uiso 1 1 d . . .
H79 H 0.873(2) 0.720(2) 0.2382(10) 0.057(6) Uiso 1 1 d . . .
H80 H 0.868(2) 0.817(2) 0.2946(11) 0.067(7) Uiso 1 1 d . . .
H81 H 0.643(2) 0.3659(19) 0.2822(10) 0.054(6) Uiso 1 1 d . . .
H82 H 0.527(3) 0.349(2) 0.3180(13) 0.079(8) Uiso 1 1 d . . .
H83 H 0.501(2) 0.306(2) 0.2540(10) 0.055(6) Uiso 1 1 d . . .
H84 H 0.1309(17) 0.2068(15) 0.1099(8) 0.029(4) Uiso 1 1 d . . .
H85 H -0.0137(17) 0.1353(15) 0.1761(8) 0.027(4) Uiso 1 1 d . . .
H86 H 0.0257(17) 0.2180(15) 0.2817(8) 0.027(4) Uiso 1 1 d . . .
H87 H 0.3166(16) 0.4679(14) 0.3548(7) 0.017(4) Uiso 1 1 d . . .
H88 H 0.1063(19) 0.5190(17) 0.3418(9) 0.038(5) Uiso 1 1 d . . .
H89 H 0.1336(18) 0.4884(16) 0.4096(8) 0.031(5) Uiso 1 1 d . . .
H90 H 0.0271(19) 0.3881(17) 0.3543(8) 0.035(5) Uiso 1 1 d . . .
H91 H 0.331(2) 0.2729(18) 0.3745(9) 0.051(6) Uiso 1 1 d . . .
H92 H 0.2654(18) 0.3426(16) 0.4301(9) 0.032(5) Uiso 1 1 d . . .
H93 H 0.165(2) 0.2394(18) 0.3789(9) 0.042(5) Uiso 1 1 d . . .
H94 H 0.4222(18) 0.4700(16) 0.1457(8) 0.031(5) Uiso 1 1 d . . .
H95 H 0.224(3) 0.462(2) 0.0777(11) 0.070(7) Uiso 1 1 d . . .
H96 H 0.3419(19) 0.4422(17) 0.0372(9) 0.040(5) Uiso 1 1 d . . .
H97 H 0.223(2) 0.333(2) 0.0468(11) 0.063(7) Uiso 1 1 d . . .
H98 H 0.509(2) 0.3412(17) 0.0775(9) 0.043(5) Uiso 1 1 d . . .
H99 H 0.507(3) 0.299(3) 0.1438(14) 0.102(10) Uiso 1 1 d . . .
H100 H 0.393(2) 0.229(2) 0.0915(10) 0.058(7) Uiso 1 1 d . . .
H101 H 0.1697(19) 0.5635(17) 0.2190(9) 0.037(5) Uiso 1 1 d . . .
H102 H -0.1225(18) 0.6345(16) 0.0705(8) 0.030(5) Uiso 1 1 d . . .
H103 H -0.066(2) 0.8432(17) 0.0816(9) 0.043(5) Uiso 1 1 d . . .
H104 H 0.1106(18) 0.9664(17) 0.1637(8) 0.032(5) Uiso 1 1 d . . .
H105 H 0.3396(15) 0.8644(13) 0.2540(7) 0.016(4) Uiso 1 1 d . . .
H106 H 0.1551(18) 0.8187(17) 0.3195(8) 0.032(5) Uiso 1 1 d . . .
H107 H 0.2712(19) 0.9400(17) 0.3478(9) 0.039(5) Uiso 1 1 d . . .
H108 H 0.1257(18) 0.9408(16) 0.3098(8) 0.030(5) Uiso 1 1 d . . .
H109 H 0.358(2) 1.0365(19) 0.2009(10) 0.053(6) Uiso 1 1 d . . .
H110 H 0.391(2) 1.0730(17) 0.2768(9) 0.040(5) Uiso 1 1 d . . .
H111 H 0.256(2) 1.0772(17) 0.2439(9) 0.041(5) Uiso 1 1 d . . .
H112 H 0.0511(18) 0.4567(15) 0.1417(8) 0.032(5) Uiso 1 1 d . . .
H113 H -0.129(2) 0.324(2) 0.0734(9) 0.049(6) Uiso 1 1 d . . .
H114 H -0.062(2) 0.438(2) 0.0382(10) 0.056(6) Uiso 1 1 d . . .
H115 H -0.201(2) 0.4382(18) 0.0680(9) 0.049(6) Uiso 1 1 d . . .
H116 H -0.2014(19) 0.4676(16) 0.1809(8) 0.033(5) Uiso 1 1 d . . .
H117 H -0.0670(17) 0.4905(16) 0.2293(8) 0.029(4) Uiso 1 1 d . . .
H118 H -0.1338(19) 0.3588(18) 0.1858(8) 0.037(5) Uiso 1 1 d . . .
H119 H 0.4273(14) 0.8634(13) 0.4343(6) 0.008(3) Uiso 1 1 d . . .
H120 H 0.2037(17) 0.7928(15) 0.4607(7) 0.025(4) Uiso 1 1 d . . .
H121 H 0.0548(18) 0.6787(15) 0.5225(8) 0.029(4) Uiso 1 1 d . . .
H122 H 0.1247(18) 0.5324(16) 0.5717(8) 0.032(5) Uiso 1 1 d . . .
H123 H 0.3418(19) 0.4994(17) 0.5584(8) 0.039(5) Uiso 1 1 d . . .
H124 H 0.4822(18) 0.6131(15) 0.4979(8) 0.029(4) Uiso 1 1 d . . .
H125 H 0.6306(16) 0.6805(14) 0.3869(7) 0.020(4) Uiso 1 1 d . . .
H126 H 0.8648(18) 0.7191(16) 0.4187(8) 0.034(5) Uiso 1 1 d . . .
H127 H 0.9769(17) 0.8711(15) 0.5051(7) 0.025(4) Uiso 1 1 d . . .
H128 H 0.8469(18) 0.9796(16) 0.5587(8) 0.031(5) Uiso 1 1 d . . .
H129 H 0.6129(17) 0.9378(15) 0.5245(8) 0.026(4) 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
Sc1 O46 1.8941(9) . ?
Sc1 N33 2.0475(12) . ?
Sc1 N6 2.1223(11) . ?
Sc1 N2 2.1616(11) . ?
C1S C4S 0.853(5) 2_575 ?
C1S C5S 1.055(6) 2_575 ?
C1S C2S 1.499(6) . ?
N2 C3 1.3312(17) . ?
N2 C7 1.4480(16) . ?
C2S O3S 0.811(4) 2_575 ?
C2S C4S 0.854(4) 2_575 ?
C2S O3S 1.406(5) . ?
C2S C5S 1.569(5) 2_575 ?
C3 C4 1.4176(19) . ?
C3 C19 1.5096(18) . ?
O3S C2S 0.811(4) 2_575 ?
O3S O3S 0.868(4) 2_575 ?
O3S C4S 1.413(5) . ?
O3S C4S 1.535(5) 2_575 ?
C4 C5 1.3951(18) . ?
C4S C1S 0.853(5) 2_575 ?
C4S C2S 0.854(4) 2_575 ?
C4S C5S 1.489(5) . ?
C4S O3S 1.535(5) 2_575 ?
C5 N6 1.3424(17) . ?
C5 C20 1.5081(19) . ?
C5S C1S 1.055(6) 2_575 ?
C5S C2S 1.569(5) 2_575 ?
N6 C21 1.4432(16) . ?
C7 C8 1.4072(19) . ?
C7 C12 1.4108(18) . ?
C8 C9 1.399(2) . ?
C8 C16 1.521(2) . ?
C9 C10 1.383(2) . ?
C10 C11 1.380(2) . ?
C11 C12 1.4016(19) . ?
C12 C13 1.5181(19) . ?
C13 C15 1.533(2) . ?
C13 C14 1.533(2) . ?
C16 C17 1.529(2) . ?
C16 C18 1.531(2) . ?
C21 C26 1.4072(18) . ?
C21 C22 1.4131(19) . ?
C22 C23 1.3926(19) . ?
C22 C30 1.5276(19) . ?
C23 C24 1.386(2) . ?
C24 C25 1.378(2) . ?
C25 C26 1.3983(19) . ?
C26 C27 1.5220(19) . ?
C27 C28 1.526(2) . ?
C27 C29 1.532(2) . ?
C30 C31 1.513(2) . ?
C30 C32 1.522(3) . ?
N33 C34 1.3887(17) . ?
C34 C39 1.4186(19) . ?
C34 C35 1.4270(19) . ?
C35 C36 1.389(2) . ?
C35 C43 1.518(2) . ?
C36 C37 1.384(2) . ?
C37 C38 1.385(2) . ?
C38 C39 1.388(2) . ?
C39 C40 1.518(2) . ?
C40 C42 1.531(2) . ?
C40 C41 1.533(2) . ?
C43 C45 1.527(2) . ?
C43 C44 1.530(2) . ?
O46 C47 1.4054(15) . ?
C47 C54 1.5234(19) . ?
C47 C48 1.5307(18) . ?
C48 C53 1.388(2) . ?
C48 C49 1.3943(19) . ?
C49 C50 1.394(2) . ?
C50 C51 1.385(2) . ?
C51 C52 1.386(2) . ?
C52 C53 1.389(2) . ?
C54 C55 1.3856(19) . ?
C54 C59 1.3985(19) . ?
C55 C56 1.390(2) . ?
C56 C57 1.384(2) . ?
C57 C58 1.389(2) . ?
C58 C59 1.384(2) . ?
