#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:37:37 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178525 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/29/4062991.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_4062991
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0498145
_journal_year                    2004
_chemical_formula_sum            'C60 H64 N2 P2'
_chemical_formula_weight         875.07
_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                 91.6930(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0940(6)
_cell_length_b                   14.2831(7)
_cell_length_c                   28.7245(14)
_cell_measurement_temperature    150(2)
_cell_volume                     4959.7(4)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.172
_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/c'
_cod_database_code               4062991
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
N1 N 0.30787(13) 0.71326(10) 0.04886(5) 0.0368(4) Uani 1 1 d . A .
H1D H 0.2882 0.7491 0.0712 0.044 Uiso 1 1 calc R . .
N2 N 0.70116(12) 0.20000(9) 0.19347(5) 0.0312(4) Uani 1 1 d . . .
H2D H 0.7219 0.1822 0.1665 0.037 Uiso 1 1 calc R . .
P1 P 0.24053(4) 0.91386(3) 0.045649(17) 0.03338(13) Uani 1 1 d . . .
P2 P 0.81690(4) 0.02358(3) 0.164856(17) 0.03288(13) Uani 1 1 d . . .
C1 C 0.53286(18) 0.67540(13) 0.11801(6) 0.0485(6) Uani 1 1 d . . .
H1A H 0.4704 0.7152 0.1231 0.073 Uiso 1 1 calc R . .
H1B H 0.5994 0.7121 0.1192 0.073 Uiso 1 1 calc R . .
H1C H 0.5369 0.6281 0.1418 0.073 Uiso 1 1 calc R . .
C2 C 0.62339(18) 0.57192(15) 0.05958(7) 0.0561(6) Uani 1 1 d . . .
H2A H 0.6327 0.5228 0.0822 0.084 Uiso 1 1 calc R . .
H2B H 0.6869 0.6122 0.0609 0.084 Uiso 1 1 calc R . .
H2C H 0.6156 0.5451 0.0290 0.084 Uiso 1 1 calc R . .
C3 C 0.51983(16) 0.62870(13) 0.07013(6) 0.0380(5) Uani 1 1 d . . .
H3 H 0.5135 0.6787 0.0468 0.046 Uiso 1 1 calc R . .
C4 C 0.41379(17) 0.57205(13) 0.06696(6) 0.0334(5) Uani 1 1 d . A .
C5 C 0.41436(18) 0.47613(13) 0.07606(6) 0.0416(5) Uani 1 1 d . . .
H5 H 0.4811 0.4460 0.0828 0.050 Uiso 1 1 calc R . .
C6 C 0.3172(2) 0.42522(14) 0.07515(6) 0.0481(6) Uani 1 1 d . . .
H6 H 0.3194 0.3611 0.0808 0.058 Uiso 1 1 calc R . .
C7 C 0.2176(2) 0.46827(14) 0.06607(6) 0.0493(6) Uani 1 1 d . . .
H7 H 0.1529 0.4331 0.0660 0.059 Uiso 1 1 calc R . .
C8 C 0.21187(18) 0.56414(14) 0.05693(6) 0.0438(5) Uani 1 1 d . A .
C9 C 0.0995(2) 0.6105(2) 0.04871(10) 0.0737(8) Uani 1 1 d . . .
C11 C 0.0792(2) 0.64672(16) 0.00032(7) 0.0694(7) Uani 1 1 d . A .
H11A H 0.1292 0.6973 -0.0054 0.104 Uiso 1 1 calc R . .
H11B H 0.0043 0.6687 -0.0030 0.104 Uiso 1 1 calc R . .
H11C H 0.0910 0.5973 -0.0217 0.104 Uiso 1 1 calc R . .
C12 C 0.31159(17) 0.61438(12) 0.05713(6) 0.0353(5) Uani 1 1 d . . .
C13 C 0.33422(15) 0.75463(12) 0.00676(6) 0.0298(4) Uani 1 1 d . . .
C14 C 0.38159(16) 0.70295(12) -0.02884(6) 0.0347(5) Uani 1 1 d . A .
H14 H 0.3956 0.6395 -0.0246 0.042 Uiso 1 1 calc R . .
C15 C 0.40789(16) 0.74544(13) -0.07048(6) 0.0365(5) Uani 1 1 d . . .
H15 H 0.4390 0.7102 -0.0940 0.044 Uiso 1 1 calc R A .
C16 C 0.38819(15) 0.83937(13) -0.07727(6) 0.0352(5) Uani 1 1 d . A .
H16 H 0.4065 0.8679 -0.1051 0.042 Uiso 1 1 calc R . .
C17 C 0.34085(15) 0.89083(12) -0.04234(6) 0.0320(4) Uani 1 1 d . . .
H17 H 0.3271 0.9542 -0.0472 0.038 Uiso 1 1 calc R A .
C18 C 0.31300(14) 0.85084(12) 0.00006(6) 0.0278(4) Uani 1 1 d . A .
C19 C 0.34840(16) 0.92204(11) 0.09173(6) 0.0315(4) Uani 1 1 d . . .
C20 C 0.46071(16) 0.92472(12) 0.08364(6) 0.0364(5) Uani 1 1 d . . .
H20 H 0.4848 0.9229 0.0532 0.044 Uiso 1 1 calc R . .
C21 C 0.53766(17) 0.93000(12) 0.12025(7) 0.0420(5) Uani 1 1 d . . .
H21 H 0.6127 0.9325 0.1142 0.050 Uiso 1 1 calc R . .
C22 C 0.50373(19) 0.93148(13) 0.16549(7) 0.0458(6) Uani 1 1 d . . .
H22 H 0.5556 0.9353 0.1900 0.055 Uiso 1 1 calc R . .
C23 C 0.3932(2) 0.92738(14) 0.17437(7) 0.0495(6) Uani 1 1 d . . .
H23 H 0.3701 0.9277 0.2050 0.059 Uiso 1 1 calc R . .
C24 C 0.31561(18) 0.92269(13) 0.13786(6) 0.0428(5) Uani 1 1 d . . .
H24 H 0.2407 0.9199 0.1443 0.051 Uiso 1 1 calc R . .
C25 C 0.23317(15) 1.03157(12) 0.02072(6) 0.0334(4) Uani 1 1 d . . .
C26 C 0.31089(16) 1.10183(12) 0.02852(6) 0.0389(5) Uani 1 1 d . . .
H26 H 0.3710 1.0914 0.0488 0.047 Uiso 1 1 calc R . .
C27 C 0.29923(19) 1.18746(14) 0.00620(7) 0.0500(6) Uani 1 1 d . . .
H27 H 0.3514 1.2344 0.0116 0.060 Uiso 1 1 calc R . .
C28 C 0.2105(2) 1.20328(15) -0.02404(8) 0.0606(7) Uani 1 1 d . . .
H28 H 0.2032 1.2607 -0.0391 0.073 Uiso 1 1 calc R . .
C29 C 0.1327(2) 1.13463(16) -0.03208(8) 0.0595(6) Uani 1 1 d . . .
H29 H 0.0733 1.1451 -0.0527 0.071 Uiso 1 1 calc R . .
C30 C 0.14361(17) 1.05010(14) -0.00928(7) 0.0459(5) Uani 1 1 d . . .
H30 H 0.0897 1.0044 -0.0141 0.055 Uiso 1 1 calc R . .
C31 C 0.8800(2) 0.45891(17) 0.20159(9) 0.0850(9) Uani 1 1 d . . .
H31A H 0.8566 0.5134 0.1844 0.127 Uiso 1 1 calc R . .
H31B H 0.9585 0.4513 0.1993 0.127 Uiso 1 1 calc R . .
H31C H 0.8619 0.4664 0.2337 0.127 Uiso 1 1 calc R . .
C32 C 0.84191(19) 0.36631(17) 0.12982(8) 0.0704(7) Uani 1 1 d . . .
H32A H 0.8102 0.4198 0.1142 0.106 Uiso 1 1 calc R . .
H32B H 0.8085 0.3103 0.1175 0.106 Uiso 1 1 calc R . .
H32C H 0.9201 0.3647 0.1250 0.106 Uiso 1 1 calc R . .
C33 C 0.82126(16) 0.37278(13) 0.18166(7) 0.0424(5) Uani 1 1 d . . .
H33 H 0.8545 0.3175 0.1967 0.051 Uiso 1 1 calc R . .
C34 C 0.69850(16) 0.37077(13) 0.19037(6) 0.0327(4) Uani 1 1 d . . .
C35 C 0.63765(17) 0.45348(13) 0.19132(6) 0.0376(5) Uani 1 1 d . . .
H35 H 0.6735 0.5102 0.1868 0.045 Uiso 1 1 calc R . .
C36 C 0.52606(17) 0.45340(13) 0.19878(6) 0.0396(5) Uani 1 1 d . . .
H36 H 0.4874 0.5096 0.1999 0.048 Uiso 1 1 calc R . .
C37 C 0.47175(17) 0.37007(13) 0.20452(6) 0.0370(5) Uani 1 1 d . . .
H37 H 0.3962 0.3706 0.2096 0.044 Uiso 1 1 calc R . .
C38 C 0.52705(16) 0.28466(12) 0.20287(6) 0.0313(4) Uani 1 1 d . . .
C39 C 0.64160(15) 0.28592(12) 0.19615(6) 0.0283(4) Uani 1 1 d . . .
C40 C 0.46114(16) 0.19511(13) 0.20635(7) 0.0399(5) Uani 1 1 d . . .
H40 H 0.5128 0.1422 0.2069 0.048 Uiso 1 1 calc R . .
C41 C 0.38281(17) 0.18446(14) 0.16396(7) 0.0514(6) Uani 1 1 d . . .
H41A H 0.3335 0.2371 0.1622 0.077 Uiso 1 1 calc R . .
H41B H 0.3407 0.1279 0.1668 0.077 Uiso 1 1 calc R . .
H41C H 0.4250 0.1818 0.1362 0.077 Uiso 1 1 calc R . .
C42 C 0.39457(19) 0.19177(15) 0.25064(7) 0.0605(7) Uani 1 1 d . . .
H42A H 0.4436 0.1990 0.2773 0.091 Uiso 1 1 calc R . .
H42B H 0.3571 0.1327 0.2524 0.091 Uiso 1 1 calc R . .
H42C H 0.3412 0.2415 0.2501 0.091 Uiso 1 1 calc R . .
C43 C 0.72814(14) 0.14293(12) 0.23122(6) 0.0266(4) Uani 1 1 d . . .
C44 C 0.70037(14) 0.16906(13) 0.27608(6) 0.0317(4) Uani 1 1 d . . .
H44 H 0.6637 0.2253 0.2808 0.038 Uiso 1 1 calc R . .
C45 C 0.72695(15) 0.11196(14) 0.31378(6) 0.0375(5) Uani 1 1 d . . .
H45 H 0.7080 0.1304 0.3436 0.045 Uiso 1 1 calc R . .
C46 C 0.78109(15) 0.02825(14) 0.30761(6) 0.0382(5) Uani 1 1 d . . .
H46 H 0.7982 -0.0102 0.3329 0.046 Uiso 1 1 calc R . .
C47 C 0.80957(15) 0.00238(12) 0.26324(6) 0.0341(5) Uani 1 1 d . . .
H47 H 0.8466 -0.0540 0.2592 0.041 Uiso 1 1 calc R . .
C48 C 0.78482(14) 0.05765(12) 0.22436(6) 0.0273(4) Uani 1 1 d . . .
C49 C 0.93153(15) 0.10295(12) 0.15319(6) 0.0350(5) Uani 1 1 d . . .
C50 C 0.95424(19) 0.12006(15) 0.10667(7) 0.0536(6) Uani 1 1 d . . .
H50 H 0.9115 0.0916 0.0832 0.064 Uiso 1 1 calc R . .
C51 C 1.0395(2) 0.17867(18) 0.09515(9) 0.0715(8) Uani 1 1 d . . .
H51 H 1.0550 0.1884 0.0640 0.086 Uiso 1 1 calc R . .
C52 C 1.1016(2) 0.22271(18) 0.12927(10) 0.0748(8) Uani 1 1 d . . .
H52 H 1.1589 0.2625 0.1212 0.090 Uiso 1 1 calc R . .
C53 C 1.07930(18) 0.20815(16) 0.17544(9) 0.0635(7) Uani 1 1 d . . .
H53 H 1.1207 0.2386 0.1986 0.076 Uiso 1 1 calc R . .
C54 C 0.99501(16) 0.14803(14) 0.18716(7) 0.0458(5) Uani 1 1 d . . .
H54 H 0.9808 0.1377 0.2184 0.055 Uiso 1 1 calc R . .
C55 C 0.88693(16) -0.08910(13) 0.17362(6) 0.0361(5) Uani 1 1 d . . .
C56 C 0.99948(19) -0.10005(15) 0.17928(8) 0.0622(7) Uani 1 1 d . . .
H56 H 1.0453 -0.0478 0.1790 0.075 Uiso 1 1 calc R . .
C57 C 1.0456(2) -0.18870(17) 0.18540(9) 0.0810(9) Uani 1 1 d . . .
H57 H 1.1218 -0.1949 0.1893 0.097 Uiso 1 1 calc R . .
C58 C 0.9801(2) -0.26672(16) 0.18581(8) 0.0653(7) Uani 1 1 d . . .
H58 H 1.0114 -0.3258 0.1898 0.078 Uiso 1 1 calc R . .
C59 C 0.8679(2) -0.25676(15) 0.18025(8) 0.0601(7) Uani 1 1 d . . .
H59 H 0.8225 -0.3093 0.1807 0.072 Uiso 1 1 calc R . .
C60 C 0.82206(19) -0.16899(14) 0.17399(7) 0.0508(6) Uani 1 1 d . . .
H60 H 0.7458 -0.1634 0.1699 0.061 Uiso 1 1 calc R . .
C10B C 0.0007(4) 0.5688(3) 0.07406(19) 0.0606(16) Uani 0.50 1 d P A 1
H10F H 0.0222 0.5557 0.1058 0.091 Uiso 0.50 1 calc PR A 1
H10D H -0.0225 0.5119 0.0589 0.091 Uiso 0.50 1 calc PR A 1
H10E H -0.0594 0.6128 0.0733 0.091 Uiso 0.50 1 calc PR A 1
C10A C 0.0449(6) 0.6337(6) 0.0839(2) 0.095(2) Uani 0.50 1 d P A 2
H10A H 0.0714 0.6927 0.0956 0.143 Uiso 0.50 1 calc PR A 2
H10B H 0.0539 0.5868 0.1076 0.143 Uiso 0.50 1 calc PR A 2
H10C H -0.0320 0.6391 0.0750 0.143 Uiso 0.50 1 calc PR A 2
H9 H 0.102(4) 0.681(3) 0.0759(15) 0.19(2) 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
N1 C13 1.391(2) . ?
N1 C12 1.433(2) . ?
N2 C43 1.3877(19) . ?
N2 C39 1.426(2) . ?
P1 C25 1.8284(18) . ?
P1 C18 1.8334(18) . ?
P1 C19 1.8344(18) . ?
P2 C49 1.829(2) . ?
P2 C48 1.8297(18) . ?
P2 C55 1.8326(18) . ?
C1 C3 1.533(2) . ?
C2 C3 1.530(3) . ?
C3 C4 1.517(2) . ?
C4 C5 1.395(2) . ?
C4 C12 1.397(3) . ?
C5 C6 1.382(3) . ?
C6 C7 1.370(3) . ?
C7 C8 1.395(3) . ?
C8 C12 1.403(3) . ?
C8 C9 1.524(3) . ?
C9 C10A 1.267(6) . ?
C9 C11 1.497(3) . ?
C9 C10B 1.538(5) . ?
C13 C14 1.398(2) . ?
C13 C18 1.410(2) . ?
C14 C15 1.386(2) . ?
C15 C16 1.376(2) . ?
C16 C17 1.382(2) . ?
C17 C18 1.395(2) . ?
C19 C20 1.385(2) . ?
C19 C24 1.394(2) . ?
C20 C21 1.385(2) . ?
C21 C22 1.375(3) . ?
C22 C23 1.369(3) . ?
C23 C24 1.388(3) . ?
C25 C30 1.390(2) . ?
C25 C26 1.389(2) . ?
C26 C27 1.386(2) . ?
C27 C28 1.380(3) . ?
C28 C29 1.373(3) . ?
C29 C30 1.378(3) . ?
C31 C33 1.524(3) . ?
C32 C33 1.520(3) . ?
C33 C34 1.513(3) . ?
C34 C35 1.392(2) . ?
C34 C39 1.406(2) . ?
C35 C36 1.373(3) . ?
C36 C37 1.372(2) . ?
C37 C38 1.393(2) . ?
C38 C39 1.404(2) . ?
C38 C40 1.512(2) . ?
C40 C42 1.526(3) . ?
C40 C41 1.528(2) . ?
C43 C44 1.392(2) . ?
C43 C48 1.414(2) . ?
C44 C45 1.386(2) . ?
C45 C46 1.377(2) . ?
C46 C47 1.380(2) . ?
C47 C48 1.393(2) . ?
C49 C54 1.383(2) . ?
C49 C50 1.394(2) . ?
C50 C51 1.376(3) . ?
C51 C52 1.370(3) . ?
C52 C53 1.377(3) . ?
C53 C54 1.382(3) . ?
C55 C56 1.375(3) . ?
C55 C60 1.385(3) . ?
C56 C57 1.392(3) . ?
C57 C58 1.367(3) . ?
C58 C59 1.368(3) . ?
C59 C60 1.381(3) . ?
