#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:33:58 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178520 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/24/4062436.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_4062436
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C45 H39 Co2 N2 O6 P'
_chemical_formula_weight         852.61
_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                90.00
_cell_angle_beta                 105.2150(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3815(3)
_cell_length_b                   23.4351(7)
_cell_length_c                   17.6562(6)
_cell_measurement_temperature    120(2)
_cell_volume                     4145.0(2)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.366
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4062436
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -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
Co1 Co 0.02963(4) 0.539356(16) 0.27284(2) 0.01688(15) Uani 1 1 d . . .
P1 P -0.31263(8) 0.66818(3) 0.12597(5) 0.0169(2) Uani 1 1 d . . .
O1 O -0.1927(2) 0.45766(9) 0.24572(12) 0.0290(6) Uani 1 1 d . . .
N1 N 0.1946(2) 0.43283(9) 0.28482(14) 0.0171(6) Uani 1 1 d . . .
C1 C -0.1041(3) 0.48882(12) 0.25431(18) 0.0197(8) Uani 1 1 d . . .
Co2 Co -0.15444(4) 0.613685(15) 0.19512(2) 0.01777(15) Uani 1 1 d . . .
O2 O 0.0297(2) 0.61619(9) 0.40532(13) 0.0302(6) Uani 1 1 d . . .
N2 N 0.2795(2) 0.49135(9) 0.37796(14) 0.0158(6) Uani 1 1 d . . .
C2 C 0.0351(3) 0.58444(13) 0.35602(19) 0.0206(8) Uani 1 1 d . . .
O3 O 0.1775(2) 0.58714(9) 0.16683(13) 0.0346(6) Uani 1 1 d . . .
C3 C 0.1176(3) 0.56702(12) 0.20706(19) 0.0230(8) Uani 1 1 d . . .
O4 O 0.0471(2) 0.70338(9) 0.24179(14) 0.0424(7) Uani 1 1 d . . .
C4 C -0.0319(3) 0.66827(12) 0.22413(19) 0.0251(9) Uani 1 1 d . . .
O5 O -0.1495(2) 0.53849(9) 0.06351(13) 0.0313(6) Uani 1 1 d . . .
C5 C -0.1513(3) 0.56800(13) 0.1161(2) 0.0211(8) Uani 1 1 d . . .
O6 O -0.3084(2) 0.58316(10) 0.30641(14) 0.0416(7) Uani 1 1 d . . .
C6 C -0.2461(3) 0.59438(13) 0.2631(2) 0.0253(9) Uani 1 1 d . . .
C7 C 0.1706(3) 0.48449(11) 0.31521(18) 0.0155(7) Uani 1 1 d . . .
C8 C 0.3138(3) 0.40978(13) 0.32667(19) 0.0234(8) Uani 1 1 d . . .
H8 H 0.3512 0.3746 0.3161 0.028 Uiso 1 1 calc R . .
C9 C 0.3676(3) 0.44605(12) 0.38519(18) 0.0232(8) Uani 1 1 d . . .
H9 H 0.4499 0.4416 0.4239 0.028 Uiso 1 1 calc R . .
C10 C 0.2943(3) 0.53534(12) 0.43661(18) 0.0160(8) Uani 1 1 d . . .
C11 C 0.3539(3) 0.58710(12) 0.42615(18) 0.0191(8) Uani 1 1 d . . .
C12 C 0.3572(3) 0.62948(12) 0.48157(19) 0.0235(8) Uani 1 1 d . . .
H12 H 0.3937 0.6656 0.4745 0.028 Uiso 1 1 calc R . .
C13 C 0.3091(3) 0.62102(13) 0.5468(2) 0.0256(9) Uani 1 1 d . . .
C14 C 0.2556(3) 0.56822(13) 0.55625(18) 0.0253(8) Uani 1 1 d . . .
H14 H 0.2256 0.5614 0.6018 0.030 Uiso 1 1 calc R . .
C15 C 0.2444(3) 0.52479(12) 0.50094(19) 0.0202(8) Uani 1 1 d . . .
C16 C 0.4099(3) 0.59725(13) 0.35693(19) 0.0325(9) Uani 1 1 d . . .
H16A H 0.4676 0.5652 0.3516 0.049 Uiso 1 1 calc R . .
H16B H 0.4621 0.6326 0.3650 0.049 Uiso 1 1 calc R . .
H16C H 0.3366 0.6005 0.3091 0.049 Uiso 1 1 calc R . .
C17 C 0.3144(3) 0.66783(14) 0.6064(2) 0.0452(10) Uani 1 1 d . . .
H17A H 0.2321 0.6904 0.5913 0.068 Uiso 1 1 calc R . .
H17B H 0.3912 0.6926 0.6082 0.068 Uiso 1 1 calc R . .
H17C H 0.3233 0.6509 0.6582 0.068 Uiso 1 1 calc R . .
C18 C 0.1753(3) 0.46919(12) 0.50967(19) 0.0317(9) Uani 1 1 d . . .
H18A H 0.0929 0.4658 0.4674 0.047 Uiso 1 1 calc R . .
H18B H 0.1538 0.4686 0.5605 0.047 Uiso 1 1 calc R . .
H18C H 0.2346 0.4372 0.5068 0.047 Uiso 1 1 calc R . .
C19 C 0.1045(3) 0.40347(12) 0.21971(19) 0.0187(8) Uani 1 1 d . . .
C20 C 0.0180(3) 0.36307(12) 0.2374(2) 0.0242(8) Uani 1 1 d . . .
C21 C -0.0698(3) 0.33564(12) 0.1739(2) 0.0309(9) Uani 1 1 d . . .
H21 H -0.1299 0.3080 0.1842 0.037 Uiso 1 1 calc R . .
C22 C -0.0723(3) 0.34740(14) 0.0960(2) 0.0328(9) Uani 1 1 d . . .
C23 C 0.0200(3) 0.38652(13) 0.0828(2) 0.0341(9) Uani 1 1 d . . .
H23 H 0.0211 0.3947 0.0302 0.041 Uiso 1 1 calc R . .
C24 C 0.1113(3) 0.41415(13) 0.1440(2) 0.0247(8) Uani 1 1 d . . .
C25 C 0.0162(3) 0.34999(13) 0.32032(19) 0.0321(9) Uani 1 1 d . . .
H25A H 0.1035 0.3351 0.3492 0.048 Uiso 1 1 calc R . .
H25B H -0.0527 0.3214 0.3202 0.048 Uiso 1 1 calc R . .
H25C H -0.0033 0.3849 0.3457 0.048 Uiso 1 1 calc R . .
C26 C -0.1718(3) 0.31849(14) 0.0292(2) 0.0513(11) Uani 1 1 d . . .
H26A H -0.2570 0.3390 0.0181 0.077 Uiso 1 1 calc R . .
H26B H -0.1851 0.2790 0.0438 0.077 Uiso 1 1 calc R . .
H26C H -0.1380 0.3187 -0.0176 0.077 Uiso 1 1 calc R . .
C27 C 0.2132(3) 0.45348(13) 0.12475(19) 0.0348(9) Uani 1 1 d . . .
H27A H 0.2698 0.4318 0.0985 0.052 Uiso 1 1 calc R . .
H27B H 0.2686 0.4702 0.1733 0.052 Uiso 1 1 calc R . .
H27C H 0.1674 0.4840 0.0900 0.052 Uiso 1 1 calc R . .
C28 C -0.4035(3) 0.70620(11) 0.18639(17) 0.0177(8) Uani 1 1 d . . .
C29 C -0.5366(3) 0.69605(12) 0.18323(19) 0.0242(8) Uani 1 1 d . . .
H29 H -0.5874 0.6706 0.1450 0.029 Uiso 1 1 calc R . .
C30 C -0.5961(3) 0.72297(13) 0.2360(2) 0.0291(9) Uani 1 1 d . . .
H30 H -0.6873 0.7159 0.2335 0.035 Uiso 1 1 calc R . .
C31 C -0.5229(4) 0.75965(14) 0.2914(2) 0.0342(9) Uani 1 1 d . . .
H31 H -0.5631 0.7773 0.3279 0.041 Uiso 1 1 calc R . .
C32 C -0.3912(4) 0.77103(13) 0.29446(19) 0.0353(9) Uani 1 1 d . . .
H32 H -0.3417 0.7974 0.3318 0.042 Uiso 1 1 calc R . .
C33 C -0.3316(3) 0.74383(12) 0.24279(19) 0.0269(9) Uani 1 1 d . . .
H33 H -0.2402 0.7510 0.2459 0.032 Uiso 1 1 calc R . .
C34 C -0.4384(3) 0.62955(11) 0.05227(19) 0.0169(7) Uani 1 1 d . . .
C35 C -0.5062(3) 0.58384(12) 0.07518(19) 0.0254(8) Uani 1 1 d . . .
H35 H -0.4883 0.5744 0.1293 0.030 Uiso 1 1 calc R . .
C36 C -0.5976(3) 0.55252(13) 0.0215(2) 0.0309(9) Uani 1 1 d . . .
H36 H -0.6449 0.5226 0.0387 0.037 Uiso 1 1 calc R . .
C37 C -0.6216(3) 0.56416(13) -0.0578(2) 0.0288(9) Uani 1 1 d . . .
H37 H -0.6844 0.5422 -0.0953 0.035 Uiso 1 1 calc R . .
C38 C -0.5531(3) 0.60801(12) -0.08160(19) 0.0266(8) Uani 1 1 d . . .
H38 H -0.5681 0.6159 -0.1360 0.032 Uiso 1 1 calc R . .
C39 C -0.4628(3) 0.64065(12) -0.02741(19) 0.0238(8) Uani 1 1 d . . .
H39 H -0.4170 0.6710 -0.0449 0.029 Uiso 1 1 calc R . .
C40 C -0.2630(3) 0.72537(11) 0.06855(17) 0.0161(7) Uani 1 1 d . . .
C41 C -0.1526(3) 0.71824(12) 0.03961(18) 0.0248(8) Uani 1 1 d . . .
H41 H -0.0980 0.6853 0.0534 0.030 Uiso 1 1 calc R . .
C42 C -0.1215(3) 0.75921(12) -0.0096(2) 0.0315(9) Uani 1 1 d . . .
H42 H -0.0456 0.7542 -0.0294 0.038 Uiso 1 1 calc R . .
C43 C -0.2000(3) 0.80716(12) -0.03003(19) 0.0255(9) Uani 1 1 d . . .
H43 H -0.1784 0.8349 -0.0640 0.031 Uiso 1 1 calc R . .
C44 C -0.3098(3) 0.81477(12) -0.00099(18) 0.0233(8) Uani 1 1 d . . .
H44 H -0.3632 0.8480 -0.0143 0.028 Uiso 1 1 calc R . .
C45 C -0.3421(3) 0.77384(11) 0.04776(18) 0.0193(8) Uani 1 1 d . . .
H45 H -0.4186 0.7789 0.0670 0.023 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
Co1 C3 1.778(4) . ?
Co1 C1 1.789(3) . ?
Co1 C2 1.798(4) . ?
Co1 C7 1.944(3) . ?
Co1 Co2 2.6819(5) . ?
P1 C34 1.824(3) . ?
P1 C28 1.831(3) . ?
P1 C40 1.834(3) . ?
P1 Co2 2.1832(9) . ?
O1 C1 1.152(3) . ?
N1 C7 1.373(3) . ?
N1 C8 1.374(4) . ?
N1 C19 1.451(4) . ?
Co2 C5 1.766(3) . ?
Co2 C6 1.776(4) . ?
Co2 C4 1.782(3) . ?
O2 C2 1.158(3) . ?
N2 C7 1.369(4) . ?
N2 C9 1.386(3) . ?
N2 C10 1.440(3) . ?
O3 C3 1.160(3) . ?
O4 C4 1.146(3) . ?
O5 C5 1.161(3) . ?
O6 C6 1.153(3) . ?
C8 C9 1.341(4) . ?
C10 C15 1.389(4) . ?
C10 C11 1.396(4) . ?
C11 C12 1.388(4) . ?
C11 C16 1.504(4) . ?
C12 C13 1.384(4) . ?
C13 C14 1.384(4) . ?
C13 C17 1.511(4) . ?
C14 C15 1.394(4) . ?
C15 C18 1.514(4) . ?
C19 C24 1.380(4) . ?
C19 C20 1.395(4) . ?
C20 C21 1.402(4) . ?
C20 C25 1.501(4) . ?
C21 C22 1.396(4) . ?
C22 C23 1.390(4) . ?
C22 C26 1.509(4) . ?
C23 C24 1.395(4) . ?
C24 C27 1.508(4) . ?
C28 C29 1.388(4) . ?
C28 C33 1.392(4) . ?
C29 C30 1.396(4) . ?
C30 C31 1.373(4) . ?
C31 C32 1.380(4) . ?
C32 C33 1.385(4) . ?
C34 C39 1.387(4) . ?
C34 C35 1.399(4) . ?
C35 C36 1.366(4) . ?
C36 C37 1.384(4) . ?
C37 C38 1.377(4) . ?
C38 C39 1.382(4) . ?
C40 C41 1.383(4) . ?
C40 C45 1.393(4) . ?
C41 C42 1.389(4) . ?
C42 C43 1.379(4) . ?
C43 C44 1.379(4) . ?
C44 C45 1.388(4) . ?
