#------------------------------------------------------------------------------
#$Date: 2019-10-02 10:45:49 +0300 (Wed, 02 Oct 2019) $
#$Revision: 219010 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/06/4060661.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_4060661
loop_
_publ_author_name
'Milione, Stefano'
'Grisi, Fabia'
'Centore, Roberto'
'Tuzi, Angela'
_publ_section_title
;
 Neutral and Cationic Heteroscorpionate Aluminum Complexes:
 Synthesis, Structure, and Ring-Opening Polymerization of ε-Caprolactone
;
_journal_coden_ASTM              ORGND7
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              266
_journal_page_last               274
_journal_paper_doi               10.1021/om050902e
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C33 H53 Al N4 O'
_chemical_formula_sum            'C33 H53 Al N4 O'
_chemical_formula_weight         548.77
_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                100.72(2)
_cell_angle_beta                 91.81(2)
_cell_angle_gamma                104.60(2)
_cell_formula_units_Z            2
_cell_length_a                   9.430(2)
_cell_length_b                   9.479(2)
_cell_length_c                   19.711(4)
_cell_measurement_temperature    173(2)
_cell_volume                     1669.5(6)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.092
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-02
;
_cod_database_code               4060661
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
Al1 Al 0.60039(8) 0.81743(7) 0.18593(3) 0.02671(19) Uani 1 1 d . B .
O1 O 0.67661(16) 0.76534(15) 0.25767(7) 0.0244(3) Uani 1 1 d . . .
N1 N 0.44822(19) 0.48659(18) 0.14835(8) 0.0214(4) Uani 1 1 d . . .
N2 N 0.4646(2) 0.62597(19) 0.13403(8) 0.0241(4) Uani 1 1 d . . .
N3 N 0.67139(19) 0.46545(18) 0.19995(8) 0.0211(4) Uani 1 1 d . . .
N4 N 0.7291(2) 0.4995(2) 0.14035(8) 0.0263(4) Uani 1 1 d . . .
C1 C 0.5901(2) 0.6989(2) 0.30224(10) 0.0201(4) Uani 1 1 d . . .
C2 C 0.4951(2) 0.5572(2) 0.27792(9) 0.0199(4) Uani 1 1 d . . .
C3 C 0.3857(2) 0.4955(2) 0.31783(10) 0.0202(4) Uani 1 1 d . . .
H3 H 0.3202 0.4008 0.2997 0.020 Uiso 1 1 calc R . .
C4 C 0.3711(2) 0.5708(2) 0.38374(10) 0.0206(4) Uani 1 1 d . . .
C5 C 0.4810(2) 0.7011(2) 0.41057(10) 0.0216(4) Uani 1 1 d . . .
H5 H 0.4785 0.7484 0.4573 0.022 Uiso 1 1 calc R . .
C6 C 0.5941(2) 0.7661(2) 0.37318(10) 0.0208(4) Uani 1 1 d . . .
C7 C 0.7197(2) 0.9019(2) 0.40759(11) 0.0257(5) Uani 1 1 d . . .
C8 C 0.8689(3) 0.8699(3) 0.39175(13) 0.0394(6) Uani 1 1 d . . .
H8A H 0.9487 0.9561 0.4137 0.039 Uiso 1 1 calc R . .
H8B H 0.8757 0.8506 0.3415 0.039 Uiso 1 1 calc R . .
H8C H 0.8770 0.7825 0.4099 0.039 Uiso 1 1 calc R . .
C9 C 0.7173(3) 0.9358(3) 0.48710(11) 0.0347(6) Uani 1 1 d . . .
H9A H 0.7986 1.0225 0.5070 0.035 Uiso 1 1 calc R . .
H9B H 0.7282 0.8496 0.5055 0.035 Uiso 1 1 calc R . .
H9C H 0.6237 0.9568 0.4993 0.035 Uiso 1 1 calc R . .
C10 C 0.7082(3) 1.0421(2) 0.38151(13) 0.0380(6) Uani 1 1 d . . .
H10A H 0.7890 1.1268 0.4041 0.038 Uiso 1 1 calc R . .
H10B H 0.6140 1.0630 0.3925 0.038 Uiso 1 1 calc R . .
H10C H 0.7144 1.0258 0.3312 0.038 Uiso 1 1 calc R . .
C11 C 0.2405(2) 0.5182(2) 0.42589(10) 0.0244(5) Uani 1 1 d . . .
C12 C 0.1470(3) 0.3614(3) 0.39360(13) 0.0388(6) Uani 1 1 d . . .
H12A H 0.0655 0.3326 0.4221 0.039 Uiso 1 1 calc R . .
H12B H 0.2080 0.2910 0.3912 0.039 Uiso 1 1 calc R . .
H12C H 0.1078 0.3601 0.3468 0.039 Uiso 1 1 calc R . .
C13 C 0.2924(3) 0.5196(4) 0.50015(13) 0.0480(7) Uani 1 1 d . . .
H13A H 0.2071 0.4858 0.5257 0.048 Uiso 1 1 calc R . .
H13B H 0.3466 0.6210 0.5226 0.048 Uiso 1 1 calc R . .
H13C H 0.3568 0.4530 0.4998 0.048 Uiso 1 1 calc R . .
C14 C 0.1417(3) 0.6251(3) 0.42667(16) 0.0452(7) Uani 1 1 d . . .
H14A H 0.0574 0.5942 0.4534 0.045 Uiso 1 1 calc R . .
H14B H 0.1065 0.6229 0.3791 0.045 Uiso 1 1 calc R . .
H14C H 0.1981 0.7264 0.4481 0.045 Uiso 1 1 calc R . .
C15 C 0.5161(2) 0.4604(2) 0.21035(10) 0.0206(4) Uani 1 1 d . . .
H15 H 0.4670 0.3555 0.2136 0.021 Uiso 1 1 calc R . .
C16 C 0.3930(3) 0.6041(2) 0.07122(11) 0.0281(5) Uani 1 1 d . . .
C17 C 0.3350(3) 0.4528(3) 0.04531(11) 0.0305(5) Uani 1 1 d . . .
H17 H 0.2804 0.4081 0.0020 0.031 Uiso 1 1 calc R . .
C18 C 0.3722(2) 0.3803(2) 0.09477(10) 0.0265(5) Uani 1 1 d . . .
C19 C 0.3424(3) 0.2182(3) 0.09513(12) 0.0404(6) Uani 1 1 d . . .
H19A H 0.2845 0.1956 0.1340 0.048(8) Uiso 1 1 d R . .
H19B H 0.4358 0.1920 0.1001 0.048 Uiso 1 1 d R . .
H19C H 0.2874 0.1605 0.0515 0.048 Uiso 1 1 d R . .
C20 C 0.3759(3) 0.7295(3) 0.03842(12) 0.0395(6) Uani 1 1 d . . .
H20A H 0.4654 0.8116 0.0496 0.039 Uiso 1 1 d R . .
H20B H 0.2918 0.7638 0.0560 0.039 Uiso 1 1 d R . .
H20C H 0.3593 0.6952 -0.0120 0.039 Uiso 1 1 d R . .
C21 C 0.8702(3) 0.5002(3) 0.14956(11) 0.0300(5) Uani 1 1 d . . .
C22 C 0.9022(3) 0.4679(3) 0.21362(11) 0.0308(5) Uani 1 1 d . . .
H22 H 0.9949 0.4627 0.2317 0.031 Uiso 1 1 calc R . .
C23 C 0.7732(2) 0.4451(2) 0.24532(10) 0.0248(5) Uani 1 1 d . . .
C24 C 0.7391(3) 0.4029(3) 0.31371(11) 0.0328(5) Uani 1 1 d . . .
H24A H 0.8207 0.3703 0.3320 0.033 Uiso 1 1 d R . .
H24B H 0.6488 0.3217 0.3076 0.033 Uiso 1 1 d R . .
H24C H 0.7255 0.4891 0.3463 0.033 Uiso 1 1 d R . .
C25 C 0.9708(3) 0.5324(3) 0.09332(13) 0.0453(7) Uani 1 1 d . . .
H25A H 0.9263 0.5804 0.0615 0.045 Uiso 0.50 1 calc PR . .
H25B H 0.9859 0.4391 0.0677 0.045 Uiso 0.50 1 calc PR . .
H25C H 1.0656 0.5988 0.1141 0.045 Uiso 0.50 1 calc PR . .
H25D H 1.0589 0.4984 0.1007 0.045 Uiso 0.50 1 calc PR . .
H25E H 0.9993 0.6397 0.0945 0.045 Uiso 0.50 1 calc PR . .
H25F H 0.9196 0.4800 0.0481 0.045 Uiso 0.50 1 calc PR . .
C26 C 0.4765(3) 0.9553(2) 0.21508(12) 0.0337(6) Uani 1 1 d . . .
H26A H 0.5439 1.0540 0.2347 0.034 Uiso 1 1 calc R . .
H26B H 0.4246 0.9655 0.1725 0.034 Uiso 1 1 calc R . .
C27 C 0.3604(3) 0.9220(3) 0.26712(13) 0.0351(6) Uani 1 1 d . . .
H27 H 0.4064 0.8880 0.3053 0.035 Uiso 1 1 calc R . .
C28 C 0.3118(3) 1.0597(3) 0.29969(15) 0.0472(7) Uani 1 1 d . . .
H28A H 0.2387 1.0333 0.3326 0.047 Uiso 1 1 calc R . .
H28B H 0.2685 1.0975 0.2633 0.047 Uiso 1 1 calc R . .
H28C H 0.3972 1.1367 0.3241 0.047 Uiso 1 1 calc R . .
C29 C 0.2268(3) 0.7976(3) 0.23473(17) 0.0543(8) Uani 1 1 d . . .
H29A H 0.1560 0.7796 0.2695 0.054 Uiso 1 1 calc R . .
H29B H 0.2572 0.7067 0.2178 0.054 Uiso 1 1 calc R . .
H29C H 0.1809 0.8263 0.1960 0.054 Uiso 1 1 calc R . .
C30 C 0.7520(3) 0.8791(3) 0.12345(14) 0.0496(7) Uani 1 1 d . . .
H30A H 0.8219 0.8170 0.1244 0.050 Uiso 1 1 calc R A 1
H30B H 0.7032 0.8531 0.0759 0.050 Uiso 1 1 calc R A 1
C31A C 0.8441(12) 1.0437(11) 0.1354(5) 0.105(4) Uani 0.689(10) 1 d P B 1
H31A H 0.7734 1.1062 0.1456 0.689(10) Uiso 0.689(10) 1 calc PR B 1
C32A C 0.9282(7) 1.0972(6) 0.0825(3) 0.089(3) Uani 0.689(10) 1 d P B 1
H32A H 1.0282 1.0865 0.0887 0.689(10) Uiso 0.689(10) 1 d PR B 1
H32B H 0.9320 1.2023 0.0850 0.689(10) Uiso 0.689(10) 1 d PR B 1
H32C H 0.8822 1.0393 0.0372 0.689(10) Uiso 0.689(10) 1 d PR B 1
C33A C 0.9424(12) 1.0688(13) 0.2036(7) 0.092(4) Uani 0.689(10) 1 d P B 1
H33A H 1.0193 1.1623 0.2088 0.689(10) Uiso 0.689(10) 1 d PR B 1
H33B H 0.9879 0.9860 0.2018 0.689(10) Uiso 0.689(10) 1 d PR B 1
H33C H 0.8819 1.0733 0.2431 0.689(10) Uiso 0.689(10) 1 d PR B 1
C31B C 0.8408(13) 1.0461(12) 0.1439(7) 0.018(3) Uani 0.311(10) 1 d P B 2
H31B H 0.9157 1.0314 0.1103 0.689(10) Uiso 0.311(10) 1 calc PR B 2
C32B C 0.7590(17) 1.1042(10) 0.0951(6) 0.080(6) Uani 0.311(10) 1 d P B 2
H32D H 0.6529 1.0629 0.0958 0.689(10) Uiso 0.311(10) 1 d PR B 2
H32E H 0.7884 1.0761 0.0483 0.689(10) Uiso 0.311(10) 1 d PR B 2
H32F H 0.7831 1.2130 0.1086 0.689(10) Uiso 0.311(10) 1 d PR B 2
C33B C 0.949(2) 1.091(3) 0.2022(10) 0.056(6) Uani 0.311(10) 1 d P B 2
H33D H 0.9967 1.0109 0.2043 0.689(10) Uiso 0.311(10) 1 d PR B 2
H33E H 0.9026 1.1128 0.2452 0.689(10) Uiso 0.311(10) 1 d PR B 2
H33F H 1.0232 1.1804 0.1964 0.689(10) Uiso 0.311(10) 1 d PR B 2
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
Al1 O1 1.7705(16) . no
Al1 C30 1.965(3) . no
Al1 C26 1.984(2) . no
Al1 N2 2.009(2) . no
O1 C1 1.351(2) . no
N1 C18 1.355(3) . no
N1 N2 1.374(2) . no
N1 C15 1.452(3) . no
N2 C16 1.346(3) . no
N3 C23 1.364(3) . no
N3 N4 1.369(2) . no
N3 C15 1.475(3) . no
N4 C21 1.335(3) . no
C1 C2 1.401(3) . no
C1 C6 1.420(3) . no
C2 C3 1.394(3) . no
C2 C15 1.520(3) . no
C3 C4 1.390(3) . no
C3 H3 0.9500 . no
C4 C5 1.398(3) . no
C4 C11 1.538(3) . no
C5 C6 1.396(3) . no
C5 H5 0.9500 . no
C6 C7 1.541(3) . no
C7 C10 1.538(3) . no
C7 C8 1.541(3) . no
C7 C9 1.542(3) . no
C8 H8A 0.9800 . no
C8 H8B 0.9800 . no
C8 H8C 0.9800 . no
C9 H9A 0.9800 . no
C9 H9B 0.9800 . no
C9 H9C 0.9800 . no
C10 H10A 0.9800 . no
C10 H10B 0.9800 . no
C10 H10C 0.9800 . no
C11 C13 1.525(3) . no
C11 C12 1.531(3) . no
C11 C14 1.538(3) . no
C12 H12A 0.9800 . no
C12 H12B 0.9800 . no
C12 H12C 0.9800 . no
C13 H13A 0.9800 . no
C13 H13B 0.9800 . no
C13 H13C 0.9800 . no
C14 H14A 0.9800 . no
C14 H14B 0.9800 . no
C14 H14C 0.9800 . no
C15 H15 1.0000 . no
C16 C17 1.390(3) . no
C16 C20 1.494(3) . no
C17 C18 1.376(3) . no
C17 H17 0.9500 . no
C18 C19 1.493(3) . no
C19 H19A 0.9800 . no
C19 H19B 0.9800 . no
C19 H19C 0.9800 . no
C20 H20A 0.9800 . no
C20 H20B 0.9800 . no
C20 H20C 0.9800 . no
C21 C22 1.395(3) . no
C21 C25 1.506(3) . no
C22 C23 1.373(3) . no
C22 H22 0.9500 . no
C23 C24 1.498(3) . no
C24 H24A 0.9800 . no
C24 H24B 0.9800 . no
C24 H24C 0.9800 . no
C25 H25A 0.9800 . no
C25 H25B 0.9800 . no
C25 H25C 0.9800 . no
C25 H25D 0.9800 . no
C25 H25E 0.9800 . no
C25 H25F 0.9800 . no
C26 C27 1.539(3) . no
C26 H26A 0.9900 . no
C26 H26B 0.9900 . no
C27 C29 1.518(4) . no
C27 C28 1.528(3) . no
C27 H27 1.0000 . no
C28 H28A 0.9800 . no
C28 H28B 0.9800 . no
C28 H28C 0.9800 . no
C29 H29A 0.9800 . no
C29 H29B 0.9800 . no
C29 H29C 0.9800 . no
C30 C31A 1.553(10) . no
C30 C31B 1.563(13) . no
C30 H30A 0.9900 . no
C30 H30B 0.9900 . no
C31A C32A 1.421(11) . no
C31A C33A 1.554(16) . no
C31A H31A 1.0000 . no
C32A H32A 0.9800 . no
C32A H32B 0.9800 . no
C32A H32C 0.9800 . no
C32A H32E 1.4119 . no
C33A H33A 0.9800 . no
C33A H33B 0.9800 . no
C33A H33C 0.9800 . no
C33A H33D 0.8416 . no
C33A H33E 0.9799 . no
C33A H33F 1.1732 . no
C31B C33B 1.44(3) . no
C31B C32B 1.479(16) . no
C31B H31B 1.0000 . no
C32B H32D 0.9800 . no
C32B H32E 0.9800 . no
C32B H32F 0.9800 . no
C33B H33A 0.8043 . no
C33B H33B 1.1410 . no
C33B H33C 1.0532 . no
C33B H33D 0.9800 . no
C33B H33E 0.9800 . no
C33B H33F 0.9800 . no
