#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:00:15 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179044 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/06/4300655.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_4300655
loop_
_publ_author_name
'Roesky, Peter W.'
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic051738q
_journal_year                    2006
_chemical_formula_sum            'C60 H64 N2 O3 P4 Sr'
_chemical_formula_weight         1072.63
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.108(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.669(3)
_cell_length_b                   26.179(5)
_cell_length_c                   16.239(3)
_cell_measurement_temperature    173(2)
_cell_volume                     5386.0(19)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.323
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4300655
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Sr Sr 0.302518(12) 0.108177(6) 0.217254(9) 0.01956(4) Uani 1 1 d . . .
P1 P 0.37768(4) -0.000814(16) 0.16761(3) 0.02485(10) Uani 1 1 d . . .
P2 P 0.20818(3) -0.040784(16) 0.26554(3) 0.02260(9) Uani 1 1 d . . .
P3 P 0.17336(4) 0.155365(17) 0.35260(3) 0.02594(10) Uani 1 1 d . . .
P4 P 0.24527(4) 0.257293(16) 0.30290(3) 0.02384(9) Uani 1 1 d . . .
N1 N 0.27326(11) 0.01081(5) 0.22786(9) 0.0239(3) Uani 1 1 d . . .
N2 N 0.24827(11) 0.19272(5) 0.29403(8) 0.0232(3) Uani 1 1 d . . .
O1 O 0.17080(11) 0.12731(5) 0.10215(8) 0.0364(3) Uani 1 1 d . . .
O2 O 0.45983(10) 0.09918(5) 0.31383(8) 0.0355(3) Uani 1 1 d . . .
O3 O 0.43172(10) 0.14548(5) 0.11299(8) 0.0337(3) Uani 1 1 d . . .
C1 C 0.47090(13) -0.04189(6) 0.22399(11) 0.0270(4) Uani 1 1 d . . .
C2 C 0.46976(16) -0.04514(8) 0.30931(13) 0.0383(5) Uani 1 1 d . . .
H2 H 0.4160 -0.0281 0.3393 0.046 Uiso 1 1 calc R . .
C3 C 0.54582(18) -0.07284(9) 0.35143(15) 0.0499(6) Uani 1 1 d . . .
H3 H 0.5438 -0.0744 0.4099 0.060 Uiso 1 1 calc R . .
C4 C 0.62393(18) -0.09804(9) 0.30972(18) 0.0522(6) Uani 1 1 d . . .
H4 H 0.6757 -0.1171 0.3389 0.063 Uiso 1 1 calc R . .
C5 C 0.62675(17) -0.09550(9) 0.22496(18) 0.0523(6) Uani 1 1 d . . .
H5 H 0.6804 -0.1131 0.1956 0.063 Uiso 1 1 calc R . .
C6 C 0.55156(15) -0.06737(8) 0.18235(14) 0.0396(5) Uani 1 1 d . . .
H6 H 0.5550 -0.0654 0.1240 0.048 Uiso 1 1 calc R . .
C7 C 0.34026(14) -0.04575(7) 0.08473(10) 0.0273(4) Uani 1 1 d . . .
C8 C 0.33437(19) -0.02770(8) 0.00450(12) 0.0436(5) Uani 1 1 d . . .
H8 H 0.3539 0.0066 -0.0070 0.052 Uiso 1 1 calc R . .
C9 C 0.3001(2) -0.05922(10) -0.05953(13) 0.0577(7) Uani 1 1 d . . .
H9 H 0.2980 -0.0466 -0.1143 0.069 Uiso 1 1 calc R . .
C10 C 0.26938(17) -0.10865(10) -0.04328(15) 0.0510(6) Uani 1 1 d . . .
H10 H 0.2435 -0.1296 -0.0866 0.061 Uiso 1 1 calc R . .
C11 C 0.27606(16) -0.12772(9) 0.03527(13) 0.0420(5) Uani 1 1 d . . .
H11 H 0.2556 -0.1620 0.0462 0.050 Uiso 1 1 calc R . .
C12 C 0.31275(15) -0.09696(7) 0.09859(12) 0.0333(4) Uani 1 1 d . . .
H12 H 0.3194 -0.1108 0.1524 0.040 Uiso 1 1 calc R . .
C13 C 0.07018(14) -0.02916(6) 0.23578(11) 0.0257(4) Uani 1 1 d . . .
C14 C 0.04834(17) -0.01801(7) 0.15329(12) 0.0358(4) Uani 1 1 d . . .
H14 H 0.1051 -0.0123 0.1163 0.043 Uiso 1 1 calc R . .
C15 C -0.05441(18) -0.01520(8) 0.12447(14) 0.0427(5) Uani 1 1 d . . .
H15 H -0.0676 -0.0067 0.0685 0.051 Uiso 1 1 calc R . .
C16 C -0.13796(17) -0.02472(8) 0.17696(14) 0.0406(5) Uani 1 1 d . . .
H16 H -0.2084 -0.0236 0.1570 0.049 Uiso 1 1 calc R . .
C17 C -0.11816(16) -0.03588(8) 0.25851(13) 0.0399(5) Uani 1 1 d . . .
H17 H -0.1753 -0.0423 0.2949 0.048 Uiso 1 1 calc R . .
C18 C -0.01528(14) -0.03785(8) 0.28786(12) 0.0324(4) Uani 1 1 d . . .
H18 H -0.0029 -0.0452 0.3443 0.039 Uiso 1 1 calc R . .
C19 C 0.19314(13) -0.03235(6) 0.37697(10) 0.0230(3) Uani 1 1 d . . .
C20 C 0.18679(17) 0.01389(7) 0.41867(12) 0.0356(4) Uani 1 1 d . . .
H20 H 0.1979 0.0449 0.3896 0.043 Uiso 1 1 calc R . .
C21 C 0.16446(19) 0.01520(8) 0.50218(12) 0.0431(5) Uani 1 1 d . . .
H21 H 0.1608 0.0471 0.5300 0.052 Uiso 1 1 calc R . .
C22 C 0.14745(16) -0.02967(8) 0.54523(12) 0.0373(5) Uani 1 1 d . . .
H22 H 0.1301 -0.0286 0.6021 0.045 Uiso 1 1 calc R . .
C23 C 0.15576(15) -0.07563(8) 0.50538(12) 0.0339(4) Uani 1 1 d . . .
H23 H 0.1453 -0.1066 0.5348 0.041 Uiso 1 1 calc R . .
C24 C 0.17940(15) -0.07699(7) 0.42214(11) 0.0296(4) Uani 1 1 d . . .
H24 H 0.1864 -0.1091 0.3954 0.036 Uiso 1 1 calc R . .
C25 C 0.03293(14) 0.16576(7) 0.32777(11) 0.0298(4) Uani 1 1 d . . .
C26 C -0.01890(16) 0.21229(8) 0.33696(13) 0.0398(5) Uani 1 1 d . . .
H26 H 0.0162 0.2399 0.3632 0.048 Uiso 1 1 calc R . .
C27 C -0.12162(17) 0.21876(10) 0.30813(15) 0.0501(6) Uani 1 1 d . . .
H27 H -0.1558 0.2509 0.3139 0.060 Uiso 1 1 calc R . .
C28 C -0.17378(17) 0.17857(10) 0.27122(14) 0.0501(6) Uani 1 1 d . . .
H28 H -0.2438 0.1830 0.2515 0.060 Uiso 1 1 calc R . .
C29 C -0.12450(18) 0.13198(10) 0.26293(13) 0.0471(6) Uani 1 1 d . . .
H29 H -0.1608 0.1042 0.2381 0.056 Uiso 1 1 calc R . .
C30 C -0.02203(16) 0.12563(8) 0.29072(12) 0.0371(5) Uani 1 1 d . . .
H30 H 0.0115 0.0934 0.2845 0.045 Uiso 1 1 calc R . .
C31 C 0.17733(14) 0.17605(7) 0.46082(11) 0.0275(4) Uani 1 1 d . . .
C32 C 0.10039(16) 0.15871(7) 0.51611(12) 0.0349(4) Uani 1 1 d . . .
H32 H 0.0441 0.1380 0.4966 0.042 Uiso 1 1 calc R . .
C33 C 0.10554(18) 0.17144(8) 0.59915(12) 0.0420(5) Uani 1 1 d . . .
H33 H 0.0530 0.1594 0.6360 0.050 Uiso 1 1 calc R . .
C34 C 0.18668(19) 0.20156(9) 0.62805(12) 0.0447(5) Uani 1 1 d . . .
H34 H 0.1892 0.2108 0.6846 0.054 Uiso 1 1 calc R . .
C35 C 0.26459(18) 0.21840(8) 0.57485(12) 0.0409(5) Uani 1 1 d . . .
H35 H 0.3209 0.2389 0.5950 0.049 Uiso 1 1 calc R . .
C36 C 0.26022(15) 0.20523(7) 0.49189(11) 0.0328(4) Uani 1 1 d . . .
H36 H 0.3146 0.2163 0.4559 0.039 Uiso 1 1 calc R . .
C37 C 0.38603(13) 0.27394(6) 0.31132(10) 0.0227(3) Uani 1 1 d . . .
C38 C 0.46306(14) 0.23773(7) 0.32910(11) 0.0271(4) Uani 1 1 d . . .
H38 H 0.4443 0.2026 0.3315 0.033 Uiso 1 1 calc R . .
C39 C 0.56707(15) 0.25208(8) 0.34341(11) 0.0317(4) Uani 1 1 d . . .
H39 H 0.6188 0.2268 0.3551 0.038 Uiso 1 1 calc R . .
C40 C 0.59544(15) 0.30322(8) 0.34064(11) 0.0334(4) Uani 1 1 d . . .
H40 H 0.6664 0.3131 0.3511 0.040 Uiso 1 1 calc R . .
C41 C 0.51974(15) 0.33982(7) 0.32259(11) 0.0328(4) Uani 1 1 d . . .
H41 H 0.5389 0.3749 0.3200 0.039 Uiso 1 1 calc R . .
C42 C 0.41639(15) 0.32538(7) 0.30829(11) 0.0280(4) Uani 1 1 d . . .
H42 H 0.3650 0.3508 0.2962 0.034 Uiso 1 1 calc R . .
C43 C 0.22012(15) 0.28008(6) 0.19716(11) 0.0287(4) Uani 1 1 d . . .
C44 C 0.29348(17) 0.27831(7) 0.13323(11) 0.0336(4) Uani 1 1 d . . .
H44 H 0.3633 0.2670 0.1443 0.040 Uiso 1 1 calc R . .
C45 C 0.2664(2) 0.29277(8) 0.05360(13) 0.0442(5) Uani 1 1 d . . .
H45 H 0.3173 0.2910 0.0108 0.053 Uiso 1 1 calc R . .
C46 C 0.1658(2) 0.30961(8) 0.03678(15) 0.0539(7) Uani 1 1 d . . .
H46 H 0.1469 0.3191 -0.0177 0.065 Uiso 1 1 calc R . .
C47 C 0.0927(2) 0.31264(9) 0.09898(17) 0.0578(7) Uani 1 1 d . . .
H47 H 0.0234 0.3246 0.0873 0.069 Uiso 1 1 calc R . .
C48 C 0.11921(18) 0.29830(8) 0.17901(15) 0.0446(5) Uani 1 1 d . . .
H48 H 0.0682 0.3010 0.2216 0.054 Uiso 1 1 calc R . .
C49 C 0.1166(2) 0.17605(8) 0.09720(16) 0.0501(6) Uani 1 1 d . . .
H49A H 0.1569 0.2001 0.0622 0.060 Uiso 1 1 calc R . .
H49B H 0.1093 0.1912 0.1528 0.060 Uiso 1 1 calc R . .
C50 C 0.00960(16) 0.16617(8) 0.06035(13) 0.0383(5) Uani 1 1 d . . .
H50A H -0.0018 0.1875 0.0108 0.046 Uiso 1 1 calc R . .
H50B H -0.0469 0.1735 0.1007 0.046 Uiso 1 1 calc R . .
C51 C 0.01109(16) 0.10950(8) 0.03785(14) 0.0408(5) Uani 1 1 d . . .
H51A H -0.0267 0.0889 0.0795 0.049 Uiso 1 1 calc R . .
H51B H -0.0214 0.1036 -0.0168 0.049 Uiso 1 1 calc R . .
C52 C 0.12694(16) 0.09687(8) 0.03692(13) 0.0374(4) Uani 1 1 d . . .
H52A H 0.1385 0.0600 0.0474 0.045 Uiso 1 1 calc R . .
H52B H 0.1589 0.1060 -0.0167 0.045 Uiso 1 1 calc R . .
C53 C 0.46196(19) 0.09344(12) 0.40186(14) 0.0561(7) Uani 1 1 d . . .
H53A H 0.4003 0.0733 0.4205 0.067 Uiso 1 1 calc R . .
H53B H 0.4597 0.1273 0.4289 0.067 Uiso 1 1 calc R . .
C54 C 0.56240(19) 0.06633(9) 0.42318(14) 0.0480(6) Uani 1 1 d . . .
H54A H 0.5482 0.0303 0.4383 0.058 Uiso 1 1 calc R . .
H54B H 0.5985 0.0834 0.4698 0.058 Uiso 1 1 calc R . .
C55 C 0.6286(2) 0.06918(14) 0.34631(18) 0.0764(10) Uani 1 1 d . . .
H55A H 0.6950 0.0879 0.3574 0.092 Uiso 1 1 calc R . .
H55B H 0.6464 0.0344 0.3268 0.092 Uiso 1 1 calc R . .
C56 C 0.56581(16) 0.09609(10) 0.28433(14) 0.0459(5) Uani 1 1 d . . .
H56A H 0.5946 0.1308 0.2753 0.055 Uiso 1 1 calc R . .
H56B H 0.5678 0.0774 0.2314 0.055 Uiso 1 1 calc R . .
C57 C 0.42844(16) 0.12637(7) 0.02973(11) 0.0333(4) Uani 1 1 d . . .
H57A H 0.3612 0.1083 0.0188 0.040 Uiso 1 1 calc R . .
H57B H 0.4878 0.1027 0.0193 0.040 Uiso 1 1 calc R . .
C58 C 0.43775(19) 0.17360(8) -0.02306(13) 0.0424(5) Uani 1 1 d . . .
H58A H 0.3677 0.1893 -0.0327 0.051 Uiso 1 1 calc R . .
H58B H 0.4706 0.1655 -0.0768 0.051 Uiso 1 1 calc R . .
C59 C 0.50840(17) 0.20883(7) 0.02786(12) 0.0370(4) Uani 1 1 d . . .
H59A H 0.4785 0.2437 0.0304 0.044 Uiso 1 1 calc R . .
H59B H 0.5802 0.2107 0.0040 0.044 Uiso 1 1 calc R . .
C60 C 0.51137(15) 0.18455(7) 0.11347(11) 0.0327(4) Uiso 1 1 d . . .
H60A H 0.5817 0.1696 0.1246 0.039 Uiso 1 1 calc R . .
H60B H 0.4960 0.2104 0.1563 0.039 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
Sr O2 2.5447(14) . ?
Sr O3 2.5515(12) . ?
Sr O1 2.5530(14) . ?
Sr N1 2.5817(15) . ?
Sr N2 2.6322(14) . ?
Sr P3 3.0079(6) . ?
Sr P1 3.1146(7) . ?
P1 N1 1.6748(14) . ?
P1 C1 1.8398(19) . ?
P1 C7 1.8487(18) . ?
P2 N1 1.6971(14) . ?
P2 C19 1.8333(17) . ?
P2 C13 1.8384(19) . ?
P3 N2 1.6628(14) . ?
P3 C31 1.8395(18) . ?
P3 C25 1.844(2) . ?
P4 N2 1.6970(14) . ?
P4 C37 1.8406(18) . ?
P4 C43 1.8450(19) . ?
O1 C52 1.436(2) . ?
O1 C49 1.451(2) . ?
O2 C56 1.429(2) . ?
O2 C53 1.438(3) . ?
O3 C60 1.437(2) . ?
O3 C57 1.442(2) . ?
C1 C2 1.388(3) . ?
C1 C6 1.396(2) . ?
C2 C3 1.385(3) . ?
C3 C4 1.370(3) . ?
C4 C5 1.378(4) . ?
C5 C6 1.388(3) . ?
C7 C8 1.388(3) . ?
C7 C12 1.403(3) . ?
C8 C9 1.396(3) . ?
C9 C10 1.377(4) . ?
C10 C11 1.372(3) . ?
C11 C12 1.386(3) . ?
C13 C18 1.394(2) . ?
C13 C14 1.398(3) . ?
C14 C15 1.384(3) . ?
C15 C16 1.383(3) . ?
C16 C17 1.379(3) . ?
C17 C18 1.388(3) . ?
C19 C20 1.390(2) . ?
C19 C24 1.391(2) . ?
C20 C21 1.386(3) . ?
C21 C22 1.384(3) . ?
C22 C23 1.370(3) . ?
C23 C24 1.386(3) . ?
C25 C26 1.392(3) . ?
C25 C30 1.396(3) . ?
C26 C27 1.393(3) . ?
C27 C28 1.379(3) . ?
C28 C29 1.377(3) . ?
C29 C30 1.384(3) . ?
C31 C36 1.392(3) . ?
C31 C32 1.402(2) . ?
C32 C33 1.391(3) . ?
C33 C34 1.377(3) . ?
C34 C35 1.385(3) . ?
C35 C36 1.392(3) . ?
C37 C38 1.390(2) . ?
C37 C42 1.401(2) . ?
C38 C39 1.389(3) . ?
C39 C40 1.387(3) . ?
C40 C41 1.387(3) . ?
C41 C42 1.382(3) . ?
C43 C48 1.395(3) . ?
C43 C44 1.395(3) . ?
C44 C45 1.390(3) . ?
C45 C46 1.375(3) . ?
C46 C47 1.374(4) . ?
C47 C48 1.393(3) . ?
C49 C50 1.503(3) . ?
C50 C51 1.528(3) . ?
C51 C52 1.505(3) . ?
C53 C54 1.497(3) . ?
C54 C55 1.507(3) . ?
C55 C56 1.462(3) . ?
C57 C58 1.509(3) . ?
C58 C59 1.527(3) . ?
C59 C60 1.529(3) . ?
