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#$Date: 2022-09-15 01:26:15 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/04/4060409.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_4060409
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0491084
_journal_year                    2005
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C42 H54 N2 O2 Sn'
_chemical_formula_sum            'C42 H54 N2 O2 Sn'
_chemical_formula_weight         737.56
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.551(6)
_cell_length_b                   18.233(5)
_cell_length_c                   12.590(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3799(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.289
_cod_database_code               4060409
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-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
Sn1 Sn 0.695184(17) 0.784119(15) 0.79127(2) 0.03740(8) Uani 1 1 d . . .
O1 O 0.77733(16) 0.70908(17) 0.7268(3) 0.0435(8) Uani 1 1 d . . .
O2 O 0.62849(17) 0.88051(16) 0.8081(3) 0.0418(7) Uani 1 1 d . . .
N1 N 0.8023(3) 0.86452(18) 0.7433(3) 0.0410(8) Uani 1 1 d . . .
N2 N 0.6603(2) 0.8078(2) 0.6117(3) 0.0409(8) Uani 1 1 d . . .
C1 C 0.8759(3) 0.8416(2) 0.7409(4) 0.0454(12) Uani 1 1 d . . .
H1 H 0.9152 0.8781 0.7430 0.054 Uiso 1 1 calc R . .
C2 C 0.9059(3) 0.7681(3) 0.7356(4) 0.0467(12) Uani 1 1 d . . .
C3 C 0.9908(3) 0.7609(3) 0.7365(5) 0.0619(16) Uani 1 1 d . . .
H3 H 1.0230 0.8026 0.7420 0.074 Uiso 1 1 calc R . .
C4 C 1.0260(3) 0.6936(3) 0.7296(5) 0.0615(15) Uani 1 1 d . . .
H4 H 1.0819 0.6892 0.7322 0.074 Uiso 1 1 calc R . .
C5 C 0.9786(3) 0.6324(3) 0.7186(5) 0.0537(12) Uani 1 1 d . . .
H5 H 1.0041 0.5872 0.7127 0.064 Uiso 1 1 calc R . .
C6 C 0.8940(2) 0.6340(2) 0.7158(4) 0.0427(10) Uani 1 1 d . . .
C7 C 0.8573(3) 0.7045(2) 0.7269(4) 0.0406(11) Uani 1 1 d . . .
C8 C 0.8450(3) 0.5640(2) 0.7053(5) 0.0488(11) Uani 1 1 d . . .
C9 C 0.8984(3) 0.4957(3) 0.6889(5) 0.0673(17) Uani 1 1 d . . .
H9A H 0.8648 0.4531 0.6821 0.101 Uiso 1 1 calc R . .
H9B H 0.9337 0.4899 0.7488 0.101 Uiso 1 1 calc R . .
H9C H 0.9300 0.5016 0.6256 0.101 Uiso 1 1 calc R . .
C10 C 0.7891(4) 0.5688(3) 0.6076(5) 0.0638(16) Uani 1 1 d . . .
H10A H 0.7583 0.5244 0.6016 0.096 Uiso 1 1 calc R . .
H10B H 0.8211 0.5754 0.5448 0.096 Uiso 1 1 calc R . .
H10C H 0.7531 0.6097 0.6157 0.096 Uiso 1 1 calc R . .
C11 C 0.7945(4) 0.5512(3) 0.8051(5) 0.0641(15) Uani 1 1 d . . .
H11A H 0.7635 0.5070 0.7970 0.096 Uiso 1 1 calc R . .
H11B H 0.7587 0.5919 0.8156 0.096 Uiso 1 1 calc R . .
H11C H 0.8296 0.5465 0.8654 0.096 Uiso 1 1 calc R . .
C12 C 0.7917(3) 0.9428(2) 0.7500(4) 0.0424(10) Uani 1 1 d . . .
C13 C 0.8265(3) 0.9813(3) 0.8335(5) 0.0562(14) Uani 1 1 d . . .
H13 H 0.8563 0.9567 0.8850 0.067 Uiso 1 1 calc R . .
C14 C 0.8165(4) 1.0566(3) 0.8394(5) 0.0681(16) Uani 1 1 d . . .
H14 H 0.8398 1.0827 0.8950 0.082 Uiso 1 1 calc R . .
C15 C 0.7724(3) 1.0928(3) 0.7634(5) 0.0639(16) Uani 1 1 d . . .
H15 H 0.7659 1.1434 0.7678 0.077 Uiso 1 1 calc R . .
C16 C 0.7380(3) 1.0550(3) 0.6814(5) 0.0602(15) Uani 1 1 d . . .
H16 H 0.7086 1.0801 0.6300 0.072 Uiso 1 1 calc R . .
C17 C 0.7468(3) 0.9787(2) 0.6743(4) 0.0497(12) Uani 1 1 d . . .
H17 H 0.7226 0.9527 0.6192 0.060 Uiso 1 1 calc R . .
C18 C 0.5934(3) 0.8405(2) 0.5888(4) 0.0422(10) Uani 1 1 d . . .
H18 H 0.5745 0.8328 0.5201 0.051 Uiso 1 1 calc R . .
C19 C 0.5442(3) 0.8869(2) 0.6537(4) 0.0406(10) Uani 1 1 d . . .
C20 C 0.4736(3) 0.9142(3) 0.6057(4) 0.0519(12) Uani 1 1 d . . .
H20 H 0.4612 0.9002 0.5365 0.062 Uiso 1 1 calc R . .
C21 C 0.4232(3) 0.9606(3) 0.6584(5) 0.0611(15) Uani 1 1 d . . .
H21 H 0.3766 0.9786 0.6263 0.073 Uiso 1 1 calc R . .
C22 C 0.4436(3) 0.9806(3) 0.7629(4) 0.0539(14) Uani 1 1 d . . .
H22 H 0.4091 1.0123 0.7989 0.065 Uiso 1 1 calc R . .
C23 C 0.5118(3) 0.9561(2) 0.8154(4) 0.0421(11) Uani 1 1 d . . .
C24 C 0.5634(2) 0.9063(2) 0.7606(4) 0.0377(10) Uani 1 1 d . . .
C25 C 0.5319(3) 0.9825(3) 0.9288(4) 0.0489(12) Uani 1 1 d . . .
C26 C 0.4690(4) 1.0368(3) 0.9707(5) 0.0739(18) Uani 1 1 d . . .
H26A H 0.4668 1.0788 0.9248 0.111 Uiso 1 1 calc R . .
H26B H 0.4837 1.0520 1.0411 0.111 Uiso 1 1 calc R . .
H26C H 0.4170 1.0135 0.9726 0.111 Uiso 1 1 calc R . .
C27 C 0.6133(3) 1.0229(3) 0.9281(5) 0.0647(15) Uani 1 1 d . . .
H27A H 0.6548 0.9903 0.9035 0.097 Uiso 1 1 calc R . .
H27B H 0.6259 1.0391 0.9987 0.097 Uiso 1 1 calc R . .
H27C H 0.6100 1.0645 0.8816 0.097 Uiso 1 1 calc R . .
C28 C 0.5345(4) 0.9181(3) 1.0058(4) 0.0694(16) Uani 1 1 d . . .
H28A H 0.5743 0.8834 0.9826 0.104 Uiso 1 1 calc R . .
H28B H 0.4825 0.8949 1.0080 0.104 Uiso 1 1 calc R . .
H28C H 0.5483 0.9355 1.0755 0.104 Uiso 1 1 calc R . .
C29 C 0.6970(3) 0.7662(2) 0.5273(3) 0.0457(10) Uani 1 1 d . . .
C30 C 0.7760(3) 0.7802(4) 0.4986(4) 0.0608(13) Uani 1 1 d . . .
H30 H 0.8056 0.8162 0.5335 0.073 Uiso 1 1 calc R . .
C31 C 0.8105(5) 0.7399(4) 0.4174(5) 0.085(2) Uani 1 1 d . . .
H31 H 0.8634 0.7493 0.3967 0.102 Uiso 1 1 calc R . .
C32 C 0.7673(5) 0.6864(5) 0.3673(6) 0.096(3) Uani 1 1 d . . .
H32 H 0.7914 0.6590 0.3135 0.115 Uiso 1 1 calc R . .
C33 C 0.6902(6) 0.6727(4) 0.3948(5) 0.090(2) Uani 1 1 d . . .
H33 H 0.6612 0.6365 0.3593 0.108 Uiso 1 1 calc R . .
C34 C 0.6537(4) 0.7123(3) 0.4757(4) 0.0637(14) Uani 1 1 d . . .
H34 H 0.6006 0.7025 0.4951 0.076 Uiso 1 1 calc R . .
C35 C 0.7445(3) 0.7975(3) 0.9487(4) 0.0594(14) Uani 1 1 d . . .
H35A H 0.8014 0.7848 0.9452 0.071 Uiso 1 1 calc R . .
H35B H 0.7416 0.8492 0.9662 0.071 Uiso 1 1 calc R . .
C36 C 0.7090(5) 0.7563(4) 1.0388(5) 0.087(2) Uani 1 1 d . . .
H36A H 0.7226 0.7824 1.1035 0.104 Uiso 1 1 calc R . .
H36B H 0.6507 0.7585 1.0314 0.104 Uiso 1 1 calc R . .
C37 C 0.7310(6) 0.6806(5) 1.0537(9) 0.137(4) Uani 1 1 d . . .
H37A H 0.7101 0.6534 0.9934 0.164 Uiso 1 1 calc R . .
H37B H 0.7025 0.6630 1.1160 0.164 Uiso 1 1 calc R . .
C38 C 0.8159(6) 0.6606(5) 1.0662(7) 0.125(3) Uani 1 1 d . . .
H38A H 0.8205 0.6083 1.0725 0.187 Uiso 1 1 calc R . .
H38B H 0.8371 0.6835 1.1289 0.187 Uiso 1 1 calc R . .
H38C H 0.8458 0.6769 1.0053 0.187 Uiso 1 1 calc R . .
C39 C 0.6021(3) 0.7015(2) 0.7894(5) 0.0539(12) Uani 1 1 d . . .
H39A H 0.6000 0.6809 0.7184 0.065 Uiso 1 1 calc R . .
H39B H 0.6184 0.6624 0.8370 0.065 Uiso 1 1 calc R . .
C40 C 0.5171(3) 0.7245(4) 0.8197(7) 0.092(2) Uani 1 1 d . . .
H40A H 0.5204 0.7578 0.8797 0.110 Uiso 1 1 calc R . .
H40B H 0.4937 0.7515 0.7608 0.110 Uiso 1 1 calc R . .
C41 C 0.4612(4) 0.6628(4) 0.8482(8) 0.103(3) Uani 1 1 d . . .
H41A H 0.4062 0.6811 0.8476 0.124 Uiso 1 1 calc R . .
H41B H 0.4652 0.6252 0.7940 0.124 Uiso 1 1 calc R . .
C42 C 0.4775(6) 0.6288(6) 0.9536(8) 0.142(4) Uani 1 1 d . . .
H42A H 0.4398 0.5896 0.9656 0.213 Uiso 1 1 calc R . .
H42B H 0.4715 0.6650 1.0083 0.213 Uiso 1 1 calc R . .
H42C H 0.5315 0.6097 0.9548 0.213 Uiso 1 1 calc R . .
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
Sn1 O2 2.086(3) . ?
Sn1 O1 2.092(3) . ?
Sn1 C39 2.156(4) . ?
Sn1 C35 2.157(5) . ?
Sn1 N2 2.373(4) . ?
Sn1 N1 2.378(4) . ?
O1 C7 1.327(5) . ?
O2 C24 1.319(5) . ?
N1 C1 1.288(6) . ?
N1 C12 1.440(5) . ?
N2 C18 1.290(6) . ?
N2 C29 1.439(6) . ?
C1 C2 1.431(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.412(6) . ?
C2 C7 1.415(6) . ?
C3 C4 1.361(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.371(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.400(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.428(6) . ?
C6 C8 1.519(6) . ?
C8 C11 1.527(7) . ?
C8 C9 1.540(6) . ?
C8 C10 1.541(8) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C17 1.375(7) . ?
C12 C13 1.389(7) . ?
C13 C14 1.385(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.373(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.366(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.403(6) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.431(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.406(6) . ?
C19 C24 1.428(6) . ?
C20 C21 1.363(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.406(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.383(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.424(6) . ?
C23 C25 1.543(7) . ?
C25 C28 1.524(7) . ?
C25 C26 1.530(7) . ?
C25 C27 1.534(7) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.379(7) . ?
C29 C34 1.380(7) . ?
C30 C31 1.383(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.364(10) . ?
C31 H31 0.9300 . ?
C32 C33 1.345(11) . ?
C32 H32 0.9300 . ?
C33 C34 1.387(8) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.481(8) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.441(10) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.460(11) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.517(7) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.499(8) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.490(11) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
