#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:28:09 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178512 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/15/4061565.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_4061565
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050356p
_journal_year                    2005
_chemical_formula_sum            'C64 H72 B F20 N O2 P2 Pd'
_chemical_formula_weight         1446.38
_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                 94.091(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6545(15)
_cell_length_b                   17.835(2)
_cell_length_c                   41.225(5)
_cell_measurement_temperature    293(2)
_cell_volume                     7080.5(16)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.357
_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               4061565
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
Pd1 Pd 0.87066(5) 0.23095(3) 0.847057(12) 0.03778(17) Uani 1 1 d . . .
P1 P 0.88745(17) 0.15416(10) 0.89425(4) 0.0391(4) Uani 1 1 d . . .
P2 P 0.85571(17) 0.30296(10) 0.79844(4) 0.0388(4) Uani 1 1 d . . .
B B 0.2642(8) 0.2504(5) 0.6038(2) 0.047(2) Uani 1 1 d . . .
N1 N 1.0486(6) 0.2802(3) 0.86195(14) 0.0465(14) Uani 1 1 d . . .
O1 O 0.7054(5) 0.1721(3) 0.82886(13) 0.0561(13) Uani 1 1 d . . .
O2 O 0.5406(6) 0.2387(4) 0.84932(17) 0.087(2) Uani 1 1 d . . .
C1 C 0.5799(8) 0.1869(5) 0.8330(2) 0.059(2) Uani 1 1 d . . .
C2 C 0.4788(10) 0.1351(6) 0.8150(3) 0.099(4) Uani 1 1 d . . .
H2A H 0.4849 0.0863 0.8247 0.149 Uiso 1 1 calc R . .
H2B H 0.5007 0.1317 0.7927 0.149 Uiso 1 1 calc R . .
H2C H 0.3863 0.1543 0.8160 0.149 Uiso 1 1 calc R . .
C3 C 1.1526(8) 0.3035(4) 0.86969(19) 0.0523(18) Uani 1 1 d . . .
C4 C 1.2892(8) 0.3341(5) 0.8806(3) 0.083(3) Uani 1 1 d . . .
H4A H 1.2955 0.3851 0.8733 0.124 Uiso 1 1 calc R . .
H4B H 1.3606 0.3048 0.8716 0.124 Uiso 1 1 calc R . .
H4C H 1.3009 0.3325 0.9039 0.124 Uiso 1 1 calc R . .
C5 C 1.0705(6) 0.1365(4) 0.90898(17) 0.0444(16) Uani 1 1 d . . .
H5 H 1.1106 0.1865 0.9130 0.053 Uiso 1 1 calc R . .
C6 C 1.1575(7) 0.1017(5) 0.88446(19) 0.0557(19) Uani 1 1 d . . .
H6A H 1.1459 0.1297 0.8643 0.067 Uiso 1 1 calc R . .
H6B H 1.1262 0.0508 0.8801 0.067 Uiso 1 1 calc R . .
C7 C 1.3118(8) 0.1008(5) 0.8964(2) 0.074(3) Uani 1 1 d . . .
H7A H 1.3647 0.0758 0.8805 0.089 Uiso 1 1 calc R . .
H7B H 1.3455 0.1519 0.8988 0.089 Uiso 1 1 calc R . .
C8 C 1.3335(8) 0.0608(5) 0.9285(2) 0.071(2) Uani 1 1 d . . .
H8A H 1.4306 0.0641 0.9362 0.085 Uiso 1 1 calc R . .
H8B H 1.3103 0.0082 0.9256 0.085 Uiso 1 1 calc R . .
C9 C 1.2439(8) 0.0946(5) 0.9541(2) 0.074(3) Uani 1 1 d . . .
H9A H 1.2564 0.0656 0.9740 0.089 Uiso 1 1 calc R . .
H9B H 1.2742 0.1455 0.9589 0.089 Uiso 1 1 calc R . .
C10 C 1.0914(8) 0.0951(5) 0.94240(19) 0.065(2) Uani 1 1 d . . .
H10A H 1.0384 0.1201 0.9583 0.078 Uiso 1 1 calc R . .
H10B H 1.0579 0.0439 0.9401 0.078 Uiso 1 1 calc R . .
C11 C 0.8088(7) 0.2011(4) 0.92841(18) 0.0494(17) Uani 1 1 d . . .
H11 H 0.8250 0.1686 0.9475 0.059 Uiso 1 1 calc R . .
C12 C 0.8763(11) 0.2746(5) 0.9367(3) 0.093(3) Uani 1 1 d . . .
H12A H 0.8660 0.3076 0.9180 0.111 Uiso 1 1 calc R . .
H12B H 0.9748 0.2669 0.9420 0.111 Uiso 1 1 calc R . .
C13 C 0.8119(12) 0.3118(7) 0.9657(3) 0.108(4) Uani 1 1 d . . .
H13A H 0.8284 0.2806 0.9848 0.130 Uiso 1 1 calc R . .
H13B H 0.8561 0.3599 0.9702 0.130 Uiso 1 1 calc R . .
C14 C 0.6591(12) 0.3230(6) 0.9589(3) 0.096(4) Uani 1 1 d . . .
H14A H 0.6421 0.3571 0.9407 0.115 Uiso 1 1 calc R . .
H14B H 0.6200 0.3449 0.9778 0.115 Uiso 1 1 calc R . .
C15 C 0.5911(10) 0.2482(6) 0.9510(3) 0.089(3) Uani 1 1 d . . .
H15A H 0.6023 0.2158 0.9699 0.107 Uiso 1 1 calc R . .
H15B H 0.4925 0.2557 0.9459 0.107 Uiso 1 1 calc R . .
C16 C 0.6533(8) 0.2102(6) 0.9225(2) 0.077(3) Uani 1 1 d . . .
H16A H 0.6110 0.1613 0.9190 0.092 Uiso 1 1 calc R . .
H16B H 0.6331 0.2398 0.9030 0.092 Uiso 1 1 calc R . .
C17 C 0.7927(7) 0.0650(4) 0.88674(18) 0.0495(18) Uani 1 1 d . . .
H17 H 0.6975 0.0792 0.8795 0.059 Uiso 1 1 calc R . .
C18 C 0.8473(8) 0.0197(4) 0.8586(2) 0.062(2) Uani 1 1 d . . .
H18A H 0.8521 0.0519 0.8397 0.074 Uiso 1 1 calc R . .
H18B H 0.9403 0.0019 0.8648 0.074 Uiso 1 1 calc R . .
C19 C 0.7532(10) -0.0468(5) 0.8498(3) 0.080(3) Uani 1 1 d . . .
H19A H 0.6624 -0.0288 0.8418 0.096 Uiso 1 1 calc R . .
H19B H 0.7918 -0.0757 0.8327 0.096 Uiso 1 1 calc R . .
C20 C 0.7387(9) -0.0960(5) 0.8789(3) 0.077(3) Uani 1 1 d . . .
H20A H 0.6753 -0.1368 0.8730 0.093 Uiso 1 1 calc R . .
H20B H 0.8283 -0.1177 0.8857 0.093 Uiso 1 1 calc R . .
C21 C 0.6859(10) -0.0534(5) 0.9067(3) 0.086(3) Uani 1 1 d . . .
H21A H 0.6825 -0.0863 0.9254 0.103 Uiso 1 1 calc R . .
H21B H 0.5923 -0.0360 0.9008 0.103 Uiso 1 1 calc R . .
C22 C 0.7797(10) 0.0141(5) 0.9157(2) 0.074(3) Uani 1 1 d . . .
H22A H 0.7411 0.0422 0.9331 0.089 Uiso 1 1 calc R . .
H22B H 0.8711 -0.0035 0.9236 0.089 Uiso 1 1 calc R . .
C23 C 0.6761(7) 0.3192(4) 0.78097(17) 0.0448(16) Uani 1 1 d . . .
H23 H 0.6293 0.2707 0.7827 0.054 Uiso 1 1 calc R . .
C24 C 0.5950(7) 0.3732(4) 0.80163(19) 0.0559(19) Uani 1 1 d . . .
H24A H 0.6306 0.4237 0.7997 0.067 Uiso 1 1 calc R . .
H24B H 0.6061 0.3585 0.8243 0.067 Uiso 1 1 calc R . .
C25 C 0.4407(8) 0.3710(5) 0.7897(2) 0.071(3) Uani 1 1 d . . .
H25A H 0.4042 0.3214 0.7936 0.086 Uiso 1 1 calc R . .
H25B H 0.3902 0.4065 0.8023 0.086 Uiso 1 1 calc R . .
C26 C 0.4165(9) 0.3891(5) 0.7546(2) 0.076(3) Uani 1 1 d . . .
H26A H 0.4403 0.4412 0.7512 0.091 Uiso 1 1 calc R . .
H26B H 0.3188 0.3827 0.7481 0.091 Uiso 1 1 calc R . .
C27 C 0.5023(9) 0.3394(5) 0.7335(2) 0.070(2) Uani 1 1 d . . .
H27A H 0.4908 0.3566 0.7112 0.084 Uiso 1 1 calc R . .
H27B H 0.4679 0.2884 0.7342 0.084 Uiso 1 1 calc R . .
C28 C 0.6565(8) 0.3402(5) 0.74476(17) 0.0556(19) Uani 1 1 d . . .
H28A H 0.7059 0.3047 0.7320 0.067 Uiso 1 1 calc R . .
H28B H 0.6946 0.3897 0.7414 0.067 Uiso 1 1 calc R . .
C29 C 0.9401(7) 0.2491(3) 0.76708(16) 0.0419(16) Uani 1 1 d . . .
H29 H 0.9293 0.2777 0.7468 0.050 Uiso 1 1 calc R . .
C30 C 0.8713(8) 0.1728(4) 0.7609(2) 0.062(2) Uani 1 1 d . . .
H30A H 0.7737 0.1800 0.7543 0.075 Uiso 1 1 calc R . .
H30B H 0.8775 0.1439 0.7809 0.075 Uiso 1 1 calc R . .
C31 C 0.9403(9) 0.1293(5) 0.7345(2) 0.074(3) Uani 1 1 d . . .
H31A H 0.8975 0.0803 0.7321 0.089 Uiso 1 1 calc R . .
H31B H 0.9249 0.1556 0.7140 0.089 Uiso 1 1 calc R . .
C32 C 1.0943(9) 0.1200(5) 0.7424(2) 0.080(3) Uani 1 1 d . . .
H32A H 1.1354 0.0959 0.7243 0.096 Uiso 1 1 calc R . .
H32B H 1.1101 0.0882 0.7614 0.096 Uiso 1 1 calc R . .
C33 C 1.1624(9) 0.1952(5) 0.7490(2) 0.075(3) Uani 1 1 d . . .
H33A H 1.1553 0.2246 0.7291 0.090 Uiso 1 1 calc R . .
H33B H 1.2602 0.1877 0.7552 0.090 Uiso 1 1 calc R . .
C34 C 1.0969(7) 0.2390(5) 0.7758(2) 0.061(2) Uani 1 1 d . . .
H34A H 1.1113 0.2123 0.7962 0.073 Uiso 1 1 calc R . .
H34B H 1.1409 0.2878 0.7783 0.073 Uiso 1 1 calc R . .
C35 C 0.9526(7) 0.3921(4) 0.80282(16) 0.0446(16) Uani 1 1 d . . .
H35 H 1.0496 0.3778 0.8081 0.054 Uiso 1 1 calc R . .
C36 C 0.9533(9) 0.4391(4) 0.77168(19) 0.063(2) Uani 1 1 d . . .
H36A H 0.8606 0.4580 0.7659 0.075 Uiso 1 1 calc R . .
H36B H 0.9806 0.4078 0.7540 0.075 Uiso 1 1 calc R . .
C37 C 1.0550(11) 0.5051(5) 0.7766(2) 0.079(3) Uani 1 1 d . . .
H37A H 1.1488 0.4862 0.7808 0.095 Uiso 1 1 calc R . .
H37B H 1.0522 0.5354 0.7570 0.095 Uiso 1 1 calc R . .
C38 C 1.0162(10) 0.5534(5) 0.8052(2) 0.076(3) Uani 1 1 d . . .
H38A H 1.0830 0.5937 0.8086 0.091 Uiso 1 1 calc R . .
H38B H 0.9254 0.5755 0.8002 0.091 Uiso 1 1 calc R . .
C39 C 1.0141(9) 0.5065(5) 0.8359(2) 0.073(3) Uani 1 1 d . . .
H39A H 0.9872 0.5379 0.8536 0.088 Uiso 1 1 calc R . .
H39B H 1.1066 0.4874 0.8416 0.088 Uiso 1 1 calc R . .
C40 C 0.9127(8) 0.4410(4) 0.8312(2) 0.061(2) Uani 1 1 d . . .
H40A H 0.9152 0.4112 0.8510 0.073 Uiso 1 1 calc R . .
H40B H 0.8191 0.4599 0.8269 0.073 Uiso 1 1 calc R . .
C41 C 0.2095(7) 0.3049(4) 0.63197(17) 0.0452(16) Uani 1 1 d . . .
C42 C 0.0909(7) 0.2973(4) 0.64923(17) 0.0467(17) Uani 1 1 d . . .
C43 C 0.0553(8) 0.3449(4) 0.67319(18) 0.0534(19) Uani 1 1 d . . .
C44 C 0.1344(8) 0.4065(4) 0.68112(18) 0.0550(19) Uani 1 1 d . . .
C45 C 0.2501(9) 0.4190(4) 0.66439(18) 0.0537(19) Uani 1 1 d . . .
C46 C 0.2852(7) 0.3696(4) 0.64108(18) 0.0499(18) Uani 1 1 d . . .
C47 C 0.1784(7) 0.1697(4) 0.59990(19) 0.0509(18) Uani 1 1 d . . .
C48 C 0.1689(7) 0.1244(4) 0.6270(2) 0.054(2) Uani 1 1 d . . .
C49 C 0.1039(9) 0.0561(5) 0.6270(3) 0.071(3) Uani 1 1 d . . .
C50 C 0.0448(10) 0.0284(5) 0.5985(3) 0.090(3) Uani 1 1 d . . .
C51 C 0.0512(10) 0.0684(5) 0.5707(3) 0.082(3) Uani 1 1 d . . .
C52 C 0.1206(9) 0.1366(5) 0.5715(2) 0.069(2) Uani 1 1 d . . .
C53 C 0.2435(9) 0.3036(4) 0.57061(19) 0.057(2) Uani 1 1 d . . .
C54 C 0.1074(10) 0.3214(4) 0.5587(2) 0.064(2) Uani 1 1 d . . .
C55 C 0.0769(13) 0.3676(5) 0.5322(2) 0.080(3) Uani 1 1 d . . .
C56 C 0.1800(16) 0.3990(5) 0.5171(2) 0.089(3) Uani 1 1 d . . .
C57 C 0.3167(15) 0.3853(5) 0.5275(2) 0.088(3) Uani 1 1 d . . .
C58 C 0.3430(11) 0.3383(5) 0.5544(2) 0.071(2) Uani 1 1 d . . .
C59 C 0.4256(7) 0.2212(4) 0.61153(19) 0.0522(18) Uani 1 1 d . . .
C60 C 0.5020(7) 0.2254(4) 0.6411(2) 0.0565(19) Uani 1 1 d . . .
C61 C 0.6340(9) 0.1953(5) 0.6474(3) 0.071(2) Uani 1 1 d . . .
C62 C 0.6924(9) 0.1568(6) 0.6247(3) 0.086(3) Uani 1 1 d . . .
C63 C 0.6250(10) 0.1501(6) 0.5938(3) 0.085(3) Uani 1 1 d . . .
C64 C 0.4908(9) 0.1819(5) 0.5887(2) 0.069(2) Uani 1 1 d . . .
C100 C 0.141(2) 0.4612(13) 0.9591(5) 0.193(8) Uiso 1 1 d . . .
C101 C 0.070(2) 0.4725(13) 0.9273(6) 0.215(9) Uiso 1 1 d . . .
C103 C 0.256(3) 0.352(2) 0.9908(8) 0.269(13) Uiso 1 1 d . . .
C104 C 0.238(3) 0.2908(16) 1.0009(6) 0.222(10) Uiso 1 1 d . . .
F1 F 0.0015(4) 0.2402(2) 0.64260(11) 0.0646(12) Uani 1 1 d . . .
F2 F -0.0590(5) 0.3322(3) 0.68938(12) 0.0769(14) Uani 1 1 d . . .
F3 F 0.1025(6) 0.4544(3) 0.70445(11) 0.0813(15) Uani 1 1 d . . .
F4 F 0.3343(6) 0.4780(3) 0.67281(12) 0.0799(15) Uani 1 1 d . . .
F5 F 0.4007(5) 0.3853(2) 0.62588(11) 0.0658(12) Uani 1 1 d . . .
F6 F 0.2253(5) 0.1487(2) 0.65610(12) 0.0664(12) Uani 1 1 d . . .
F7 F 0.0969(6) 0.0174(3) 0.65504(17) 0.105(2) Uani 1 1 d . . .
F8 F -0.0204(7) -0.0384(3) 0.5984(2) 0.129(3) Uani 1 1 d . . .
F9 F -0.0030(7) 0.0411(3) 0.54260(18) 0.128(3) Uani 1 1 d . . .
F10 F 0.1239(6) 0.1712(3) 0.54273(13) 0.0922(17) Uani 1 1 d . . .
F11 F -0.0008(5) 0.2930(3) 0.57315(12) 0.0753(14) Uani 1 1 d . . .
F12 F -0.0549(7) 0.3808(4) 0.52174(15) 0.115(2) Uani 1 1 d . . .
F13 F 0.1549(10) 0.4438(3) 0.49103(13) 0.135(3) Uani 1 1 d . . .
F14 F 0.4220(9) 0.4172(4) 0.51352(15) 0.124(2) Uani 1 1 d . . .
F15 F 0.4792(6) 0.3290(3) 0.56371(13) 0.0875(16) Uani 1 1 d . . .
F16 F 0.4522(5) 0.2581(3) 0.66682(11) 0.0722(13) Uani 1 1 d . . .
F17 F 0.6992(5) 0.2015(3) 0.67729(16) 0.103(2) Uani 1 1 d . . .
F18 F 0.8170(5) 0.1225(4) 0.6294(2) 0.133(3) Uani 1 1 d . . .
F19 F 0.6799(7) 0.1103(4) 0.5707(2) 0.138(3) Uani 1 1 d . . .
F20 F 0.4290(6) 0.1716(3) 0.55857(13) 0.0901(16) Uani 1 1 d . . .
O100 O 0.1879(16) 0.3868(10) 0.9630(4) 0.212(6) 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
Pd1 N1 1.987(6) . ?
Pd1 O1 2.009(5) . ?
Pd1 P2 2.3762(18) . ?
Pd1 P1 2.3752(18) . ?
P1 C17 1.850(7) . ?
P1 C11 1.848(7) . ?
P1 C5 1.854(6) . ?
P2 C29 1.846(7) . ?
P2 C35 1.847(7) . ?
P2 C23 1.852(6) . ?
B C41 1.633(11) . ?
B C59 1.652(11) . ?
B C47 1.663(11) . ?
B C53 1.663(11) . ?
N1 C3 1.112(8) . ?
O1 C1 1.264(10) . ?
O2 C1 1.219(10) . ?
C1 C2 1.501(12) . ?
C3 C4 1.468(11) . ?
C5 C6 1.495(10) . ?
C5 C10 1.564(10) . ?
C6 C7 1.536(10) . ?
C7 C8 1.505(12) . ?
C8 C9 1.532(12) . ?
C9 C10 1.516(10) . ?
C11 C12 1.493(11) . ?
C11 C16 1.512(10) . ?
C12 C13 1.536(13) . ?
C13 C14 1.495(15) . ?
C14 C15 1.513(15) . ?
C15 C16 1.516(12) . ?
C17 C22 1.513(11) . ?
C17 C18 1.538(11) . ?
C18 C19 1.521(11) . ?
C19 C20 1.502(13) . ?
C20 C21 1.493(13) . ?
C21 C22 1.537(12) . ?
C23 C24 1.537(10) . ?
C23 C28 1.538(10) . ?
C24 C25 1.535(10) . ?
C25 C26 1.485(12) . ?
C26 C27 1.527(12) . ?
C27 C28 1.527(10) . ?
C29 C30 1.528(9) . ?
C29 C34 1.541(9) . ?
C30 C31 1.527(11) . ?
C31 C32 1.509(12) . ?
C32 C33 1.510(13) . ?
C33 C34 1.527(11) . ?
C35 C36 1.533(10) . ?
C35 C40 1.531(10) . ?
C36 C37 1.538(11) . ?
C37 C38 1.526(12) . ?
C38 C39 1.517(12) . ?
C39 C40 1.528(11) . ?
C41 C42 1.397(10) . ?
C41 C46 1.402(10) . ?
C42 F1 1.351(8) . ?
C42 C43 1.364(10) . ?
C43 F2 1.349(8) . ?
C43 C44 1.365(11) . ?
C44 F3 1.338(9) . ?
C44 C45 1.372(11) . ?
C45 F4 1.361(9) . ?
C45 C46 1.364(10) . ?
C46 F5 1.347(8) . ?
C47 C52 1.392(11) . ?
C47 C48 1.389(11) . ?
C48 F6 1.351(9) . ?
C48 C49 1.369(11) . ?
C49 C50 1.361(14) . ?
C49 F7 1.354(11) . ?
C50 C51 1.354(15) . ?
C50 F8 1.348(10) . ?
C51 F9 1.330(11) . ?
C51 C52 1.387(13) . ?
C52 F10 1.340(10) . ?
C53 C58 1.358(12) . ?
C53 C54 1.407(11) . ?
C54 F11 1.339(10) . ?
C54 C55 1.382(12) . ?
C55 F12 1.336(12) . ?
C55 C56 1.336(15) . ?
C56 F13 1.346(11) . ?
C56 C57 1.381(15) . ?
C57 F14 1.333(12) . ?
C57 C58 1.397(14) . ?
C58 F15 1.354(11) . ?
C59 C64 1.362(11) . ?
C59 C60 1.380(10) . ?
C60 F16 1.330(9) . ?
C60 C61 1.390(11) . ?
C61 C62 1.318(14) . ?
C61 F17 1.349(10) . ?
C62 F18 1.351(10) . ?
C62 C63 1.397(15) . ?
C63 F19 1.326(11) . ?
C63 C64 1.416(12) . ?
C64 F20 1.352(10) . ?
C100 O100 1.41(2) . ?
C100 C101 1.45(3) . ?
C103 C104 1.19(3) . ?
C103 O100 1.42(3) . ?
