#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:35:17 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180111 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/09/7100987.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_7100987
loop_
_publ_author_name
'Rick Wong'
'Wing-Kit Lo'
'Wai-Yeung Wong'
'Xunjin Zhu'
_publ_section_title
;
Synthesis and crystal structure of the first
lanthanide complex of N-confused porphyrin with an (eta)2 agostic C-H
interaction
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b415609a
_journal_year                    2005
_chemical_formula_sum            'C55 H53 Co N4 O10 P3 Yb'
_chemical_formula_weight         1254.89
_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                 114.9420(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7713(8)
_cell_length_b                   28.6597(18)
_cell_length_c                   14.9785(9)
_cell_measurement_temperature    273(2)
_cell_volume                     5360.4(6)
_diffrn_ambient_temperature      273(2)
_exptl_crystal_density_diffrn    1.555
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7100987
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
C1 C 0.8796(10) 0.1560(4) 0.5874(6) 0.100(4) Uani 1 1 d . . .
H1A H 0.9386 0.1338 0.6183 0.121 Uiso 1 1 calc R . .
C2 C 0.7739(11) 0.1523(3) 0.5821(6) 0.091(3) Uani 1 1 d . . .
H2A H 0.7467 0.1264 0.6075 0.109 Uiso 1 1 calc R . .
C3 C 0.7184(8) 0.1915(3) 0.5384(6) 0.081(3) Uani 1 1 d . . .
H3A H 0.6439 0.1979 0.5259 0.097 Uiso 1 1 calc R . .
C4 C 0.7835(7) 0.2205(3) 0.5142(6) 0.068(2) Uani 1 1 d . . .
H4A H 0.7626 0.2509 0.4818 0.081 Uiso 1 1 calc R . .
C5 C 0.8834(7) 0.1999(3) 0.5429(6) 0.075(2) Uani 1 1 d . . .
H5A H 0.9457 0.2134 0.5366 0.090 Uiso 1 1 calc R . .
C6 C 0.7340(8) 0.0142(4) 0.4788(7) 0.097(3) Uani 1 1 d . . .
H6A H 0.6627 0.0205 0.4717 0.145 Uiso 1 1 calc R . .
H6B H 0.7693 -0.0062 0.5340 0.145 Uiso 1 1 calc R . .
H6C H 0.7309 -0.0005 0.4201 0.145 Uiso 1 1 calc R . .
C7 C 0.9964(10) 0.0553(4) 0.4363(10) 0.133(5) Uani 1 1 d . . .
H7A H 0.9721 0.0246 0.4427 0.199 Uiso 1 1 calc R . .
H7B H 1.0711 0.0582 0.4792 0.199 Uiso 1 1 calc R . .
H7C H 0.9858 0.0602 0.3694 0.199 Uiso 1 1 calc R . .
C8 C 0.9828(9) 0.1731(4) 0.2989(10) 0.127(4) Uani 1 1 d . . .
H8A H 0.9504 0.1458 0.2608 0.191 Uiso 1 1 calc R . .
H8B H 1.0557 0.1663 0.3428 0.191 Uiso 1 1 calc R . .
H8C H 0.9812 0.1981 0.2556 0.191 Uiso 1 1 calc R . .
C9 C 0.7386(9) 0.2567(3) 0.2115(7) 0.099(3) Uani 1 1 d . . .
H9A H 0.8064 0.2683 0.2175 0.149 Uiso 1 1 calc R . .
H9B H 0.6901 0.2823 0.2014 0.149 Uiso 1 1 calc R . .
H9C H 0.7096 0.2357 0.1564 0.149 Uiso 1 1 calc R . .
C10 C 0.4474(8) 0.0957(3) 0.3507(7) 0.090(3) Uani 1 1 d . . .
H10A H 0.4488 0.0770 0.2981 0.136 Uiso 1 1 calc R . .
H10B H 0.3936 0.1194 0.3240 0.136 Uiso 1 1 calc R . .
H10C H 0.4313 0.0763 0.3950 0.136 Uiso 1 1 calc R . .
C11 C 0.4854(7) 0.2158(3) 0.2310(7) 0.083(3) Uani 1 1 d . . .
H11A H 0.5382 0.2279 0.2111 0.124 Uiso 1 1 calc R . .
H11B H 0.4417 0.2409 0.2358 0.124 Uiso 1 1 calc R . .
H11C H 0.4412 0.1936 0.1832 0.124 Uiso 1 1 calc R . .
C12 C 0.5517(6) -0.1094(2) 0.2495(6) 0.0575(18) Uani 1 1 d . . .
H12A H 0.5782 -0.1191 0.2048 0.069 Uiso 1 1 calc R . .
C13 C 0.5358(7) -0.1421(3) 0.3112(7) 0.081(3) Uani 1 1 d . . .
H13A H 0.5512 -0.1734 0.3069 0.097 Uiso 1 1 calc R . .
C14 C 0.4979(6) -0.1284(3) 0.3771(7) 0.081(3) Uani 1 1 d . . .
H14A H 0.4892 -0.1503 0.4190 0.097 Uiso 1 1 calc R . .
C15 C 0.4726(6) -0.0829(3) 0.3822(6) 0.069(2) Uani 1 1 d . . .
H15A H 0.4448 -0.0738 0.4263 0.082 Uiso 1 1 calc R . .
C16 C 0.4882(5) -0.0502(3) 0.3219(5) 0.0503(16) Uani 1 1 d . . .
H16A H 0.4716 -0.0191 0.3266 0.060 Uiso 1 1 calc R . .
C17 C 0.5283(5) -0.0627(2) 0.2543(5) 0.0420(14) Uani 1 1 d . . .
C18 C 0.5518(4) -0.02694(19) 0.1946(4) 0.0351(13) Uani 1 1 d . . .
C19 C 0.6551(4) -0.02579(18) 0.1968(4) 0.0347(13) Uani 1 1 d . . .
C20 C 0.6928(5) 0.0005(2) 0.1384(5) 0.0362(13) Uani 1 1 d . . .
C21 C 0.8040(5) -0.0063(2) 0.1761(5) 0.0385(13) Uani 1 1 d . . .
C22 C 0.8292(5) -0.0378(2) 0.2569(5) 0.0414(14) Uani 1 1 d . . .
H22A H 0.8978 -0.0488 0.2956 0.050 Uiso 1 1 calc R . .
C23 C 0.8803(5) 0.0160(2) 0.1502(5) 0.0431(15) Uani 1 1 d . . .
C24 C 0.9885(5) -0.0055(2) 0.1830(5) 0.0460(15) Uani 1 1 d . . .
C25 C 1.0818(5) 0.0204(3) 0.2243(6) 0.065(2) Uani 1 1 d . . .
H25A H 1.0782 0.0523 0.2337 0.078 Uiso 1 1 calc R . .
C26 C 1.1812(6) -0.0011(4) 0.2521(7) 0.081(3) Uani 1 1 d . . .
H26A H 1.2435 0.0166 0.2797 0.097 Uiso 1 1 calc R . .
C27 C 1.1875(6) -0.0481(4) 0.2389(7) 0.076(3) Uani 1 1 d . . .
H27A H 1.2539 -0.0622 0.2568 0.091 Uiso 1 1 calc R . .
C28 C 1.0962(6) -0.0741(3) 0.1994(6) 0.068(2) Uani 1 1 d . . .
H28A H 1.1005 -0.1062 0.1920 0.082 Uiso 1 1 calc R . .
C29 C 0.9977(5) -0.0530(2) 0.1704(5) 0.0543(17) Uani 1 1 d . . .
H29A H 0.9359 -0.0710 0.1418 0.065 Uiso 1 1 calc R . .
C30 C 0.8577(5) 0.0572(2) 0.0965(5) 0.0441(15) Uani 1 1 d . . .
C31 C 0.9218(5) 0.0778(3) 0.0509(6) 0.0578(19) Uani 1 1 d . . .
H31A H 0.9848 0.0657 0.0517 0.069 Uiso 1 1 calc R . .
C32 C 0.8736(5) 0.1178(2) 0.0073(6) 0.0557(18) Uani 1 1 d . . .
H32A H 0.8975 0.1383 -0.0271 0.067 Uiso 1 1 calc R . .
C33 C 0.7781(5) 0.1228(2) 0.0236(5) 0.0420(14) Uani 1 1 d . . .
C34 C 0.7043(5) 0.1595(2) -0.0140(4) 0.0398(14) Uani 1 1 d . . .
C35 C 0.7347(5) 0.1992(2) -0.0642(5) 0.0520(17) Uani 1 1 d . . .
C36 C 0.7900(12) 0.2360(4) -0.0142(9) 0.161(7) Uani 1 1 d . . .
H36A H 0.8116 0.2376 0.0536 0.193 Uiso 1 1 calc R . .
C37 C 0.8158(15) 0.2727(4) -0.0634(11) 0.178(8) Uani 1 1 d . . .
H37A H 0.8529 0.2985 -0.0278 0.213 Uiso 1 1 calc R . .
C38 C 0.7890(11) 0.2709(4) -0.1568(10) 0.112(4) Uani 1 1 d . . .
H38A H 0.8034 0.2960 -0.1886 0.134 Uiso 1 1 calc R . .
C39 C 0.7421(10) 0.2342(4) -0.2062(8) 0.116(4) Uani 1 1 d . . .
H39A H 0.7280 0.2319 -0.2725 0.140 Uiso 1 1 calc R . .
C40 C 0.7123(8) 0.1979(3) -0.1599(7) 0.097(3) Uani 1 1 d . . .
H40A H 0.6760 0.1722 -0.1970 0.116 Uiso 1 1 calc R . .
C41 C 0.6030(5) 0.1619(2) -0.0136(4) 0.0397(14) Uani 1 1 d . . .
C42 C 0.5251(5) 0.1978(2) -0.0580(5) 0.0469(15) Uani 1 1 d . . .
H42A H 0.5349 0.2247 -0.0878 0.056 Uiso 1 1 calc R . .
C43 C 0.4361(5) 0.1859(2) -0.0491(5) 0.0444(15) Uani 1 1 d . . .
H43A H 0.3731 0.2032 -0.0710 0.053 Uiso 1 1 calc R . .
C44 C 0.4547(5) 0.1415(2) 0.0004(4) 0.0377(13) Uani 1 1 d . . .
C45 C 0.3785(4) 0.1156(2) 0.0194(4) 0.0377(13) Uani 1 1 d . . .
C46 C 0.2694(5) 0.1373(2) -0.0123(5) 0.0427(14) Uani 1 1 d . . .
C47 C 0.2316(5) 0.1486(2) 0.0576(6) 0.0547(17) Uani 1 1 d . . .
H47A H 0.2721 0.1413 0.1235 0.066 Uiso 1 1 calc R . .
C48 C 0.1327(6) 0.1710(3) 0.0290(7) 0.072(2) Uani 1 1 d . . .
H48A H 0.1079 0.1789 0.0760 0.086 Uiso 1 1 calc R . .
C49 C 0.0723(6) 0.1812(3) -0.0684(8) 0.075(3) Uani 1 1 d . . .
H49A H 0.0067 0.1961 -0.0875 0.090 Uiso 1 1 calc R . .
C50 C 0.1086(6) 0.1694(3) -0.1370(7) 0.067(2) Uani 1 1 d . . .
H50A H 0.0676 0.1764 -0.2029 0.081 Uiso 1 1 calc R . .
C51 C 0.2054(5) 0.1472(2) -0.1096(5) 0.0516(16) Uani 1 1 d . . .
H51A H 0.2281 0.1386 -0.1576 0.062 Uiso 1 1 calc R . .
C52 C 0.3964(4) 0.0710(2) 0.0649(4) 0.0359(13) Uani 1 1 d . . .
C53 C 0.3139(5) 0.0425(2) 0.0737(4) 0.0399(14) Uani 1 1 d . . .
H53A H 0.2417 0.0500 0.0506 0.048 Uiso 1 1 calc R . .
C54 C 0.3609(5) 0.0035(2) 0.1210(4) 0.0406(14) Uani 1 1 d . . .
H54A H 0.3272 -0.0212 0.1369 0.049 Uiso 1 1 calc R . .
C55 C 0.4729(4) 0.0064(2) 0.1431(4) 0.0353(13) Uani 1 1 d . . .
Co1 Co 0.76841(7) 0.15656(3) 0.44194(6) 0.0468(2) Uani 1 1 d . . .
N1 N 0.7432(4) -0.04944(18) 0.2697(4) 0.0495(13) Uani 1 1 d . . .
N2 N 0.7702(4) 0.08558(16) 0.0779(4) 0.0389(11) Uani 1 1 d . . .
N3 N 0.5592(4) 0.12795(16) 0.0234(4) 0.0373(11) Uani 1 1 d . . .
N4 N 0.4917(4) 0.04827(15) 0.1067(3) 0.0334(10) Uani 1 1 d . . .
O1 O 0.7870(14) 0.0529(2) 0.4932(5) 0.257(9) Uani 1 1 d . . .
O2 O 0.9414(7) 0.0866(4) 0.4604(6) 0.173(5) Uani 1 1 d . . .
O3 O 0.7599(4) 0.06454(16) 0.3200(4) 0.0680(14) Uani 1 1 d . . .
O4 O 0.9258(5) 0.1864(3) 0.3539(5) 0.131(3) Uani 1 1 d . . .
O5 O 0.7524(6) 0.23311(18) 0.2968(4) 0.098(2) Uani 1 1 d . . .
O6 O 0.7582(4) 0.15274(17) 0.2249(4) 0.0669(14) Uani 1 1 d . . .
O7 O 0.5474(5) 0.1167(2) 0.4017(4) 0.0870(19) Uani 1 1 d . . .
O8 O 0.5364(6) 0.1940(2) 0.3225(5) 0.111(3) Uani 1 1 d . . .
O9 O 0.5737(4) 0.12314(18) 0.2451(4) 0.0639(13) Uani 1 1 d . . .
O10 O 0.8254(11) 0.8655(5) 0.3954(13) 0.290(9) Uani 1 1 d . . .
P1 P 0.8094(2) 0.08591(8) 0.42097(16) 0.0786(7) Uani 1 1 d . . .
P2 P 0.80083(18) 0.18006(7) 0.31971(15) 0.0639(5) Uani 1 1 d . . .
P3 P 0.60113(16) 0.14620(7) 0.34233(14) 0.0580(5) Uani 1 1 d . . .
Yb1 Yb 0.660562(19) 0.087633(8) 0.166513(18) 0.03353(9) Uani 1 1 d . . .
H20 H 0.654(5) 0.010(2) 0.078(5) 0.036(17) 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
C1 C2 1.427(14) . ?
C1 C5 1.436(14) . ?
C1 Co1 2.068(8) . ?
C1 H1A 0.9800 . ?
C2 C3 1.360(13) . ?
C2 Co1 2.071(8) . ?
C2 H2A 0.9800 . ?
C3 C4 1.381(11) . ?
C3 Co1 2.098(8) . ?
C3 H3A 0.9800 . ?
C4 C5 1.389(12) . ?
C4 Co1 2.094(7) . ?
C4 H4A 0.9800 . ?
C5 Co1 2.078(7) . ?
C5 H5A 0.9800 . ?
C6 O1 1.295(13) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 O2 1.320(12) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 O4 1.409(12) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 O5 1.386(10) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 O7 1.398(9) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 O8 1.397(10) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C17 1.384(9) . ?
C12 C13 1.396(10) . ?
C12 H12A 0.9300 . ?
C13 C14 1.354(12) . ?
C13 H13A 0.9300 . ?
C14 C15 1.361(12) . ?
C14 H14A 0.9300 . ?
C15 C16 1.380(9) . ?
C15 H15A 0.9300 . ?
C16 C17 1.389(9) . ?
C16 H16A 0.9300 . ?
C17 C18 1.483(8) . ?
C18 C55 1.408(8) . ?
C18 C19 1.409(7) . ?
C19 C20 1.409(8) . ?
C19 N1 1.417(8) . ?
C20 C21 1.405(8) . ?
C20 Yb1 2.601(6) . ?
C20 H20 0.88(6) . ?
C21 C23 1.416(8) . ?
C21 C22 1.430(8) . ?
C22 N1 1.320(8) . ?
C22 H22A 0.9300 . ?
C23 C30 1.389(9) . ?
C23 C24 1.491(8) . ?
C24 C25 1.383(9) . ?
C24 C29 1.388(9) . ?
C25 C26 1.396(11) . ?
C25 H25A 0.9300 . ?
C26 C27 1.370(12) . ?
C26 H26A 0.9300 . ?
C27 C28 1.364(12) . ?
C27 H27A 0.9300 . ?
C28 C29 1.378(9) . ?
C28 H28A 0.9300 . ?
C29 H29A 0.9300 . ?
C30 N2 1.382(8) . ?
C30 C31 1.450(8) . ?
C31 C32 1.346(10) . ?
C31 H31A 0.9300 . ?
C32 C33 1.443(8) . ?
C32 H32A 0.9300 . ?
C33 N2 1.374(7) . ?
C33 C34 1.403(9) . ?
C34 C41 1.400(8) . ?
C34 C35 1.517(8) . ?
C35 C40 1.333(11) . ?
C35 C36 1.333(11) . ?
C36 C37 1.412(14) . ?
C36 H36A 0.9300 . ?
C37 C38 1.288(16) . ?
C37 H37A 0.9300 . ?
C38 C39 1.291(15) . ?
C38 H38A 0.9300 . ?
C39 C40 1.405(12) . ?
C39 H39A 0.9300 . ?
C40 H40A 0.9300 . ?
C41 N3 1.378(7) . ?
C41 C42 1.432(8) . ?
C42 C43 1.332(8) . ?
C42 H42A 0.9300 . ?
C43 C44 1.440(8) . ?
C43 H43A 0.9300 . ?
C44 N3 1.386(7) . ?
C44 C45 1.409(8) . ?
C45 C52 1.420(8) . ?
C45 C46 1.506(8) . ?
C46 C51 1.377(9) . ?
C46 C47 1.391(9) . ?
C47 C48 1.399(10) . ?
C47 H47A 0.9300 . ?
C48 C49 1.372(12) . ?
C48 H48A 0.9300 . ?
C49 C50 1.361(12) . ?
C49 H49A 0.9300 . ?
C50 C51 1.375(10) . ?
C50 H50A 0.9300 . ?
C51 H51A 0.9300 . ?
C52 N4 1.359(7) . ?
C52 C53 1.450(7) . ?
C53 C54 1.336(8) . ?
C53 H53A 0.9300 . ?
C54 C55 1.436(8) . ?
C54 H54A 0.9300 . ?
C55 N4 1.387(7) . ?
Co1 P1 2.160(2) . ?
Co1 P2 2.167(2) . ?
Co1 P3 2.173(2) . ?
N2 Yb1 2.395(5) . ?
N3 Yb1 2.314(5) . ?
N4 Yb1 2.393(4) . ?
O1 P1 1.563(9) . ?
O2 P1 1.658(9) . ?
O3 P1 1.503(5) . ?
O3 Yb1 2.223(5) . ?
O4 P2 1.586(7) . ?
O5 P2 1.637(6) . ?
O6 P2 1.507(5) . ?
O6 Yb1 2.250(4) . ?
O7 P3 1.615(6) . ?
O8 P3 1.592(6) . ?
O9 P3 1.496(5) . ?
O9 Yb1 2.245(5) . ?
P1 Yb1 3.484(2) . ?
P2 Yb1 3.5036(19) . ?
P3 Yb1 3.4986(18) . ?
Yb1 H20 2.57(6) . ?
