#------------------------------------------------------------------------------
#$Date: 2018-08-19 21:10:24 +0300 (Sun, 19 Aug 2018) $
#$Revision: 209938 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/12/4061205.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_4061205
loop_
_publ_author_name
'Wallbank, Andrew I.'
'Brown, Martin J.'
'Nitschke, Christian'
'Corrigan, John F.'
_publ_section_title
;
 Biphenylene-4,4'-diselenolate as a Molecular Bridge: Preparation and
 Characterization of [PdCl(PnBu3)2Se-C6H4-C6H4-Se-PdCl(PnBu3)2]
;
_journal_coden_ASTM              ORGND7
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              5648
_journal_page_last               5651
_journal_paper_doi               10.1021/om049721n
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C60 H116 Cl2 P4 Pd2 Se2'
_chemical_formula_weight         1403.03
_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                 91.910(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.0570(10)
_cell_length_b                   23.410(2)
_cell_length_c                   12.7940(10)
_cell_measurement_temperature    200(2)
_cell_volume                     3609.2(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.291
_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               4061205
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
Pd1 Pd 0.42948(6) 0.35837(3) 0.70381(6) 0.0615(2) Uani 1 1 d . . .
Se1 Se 0.39532(8) 0.46037(4) 0.71111(8) 0.0661(3) Uani 1 1 d . . .
Cl1 Cl 0.4753(2) 0.26040(9) 0.7087(2) 0.0779(7) Uani 1 1 d . . .
P1 P 0.3193(2) 0.34255(10) 0.8463(2) 0.0689(7) Uani 1 1 d . C .
P2 P 0.5487(2) 0.37564(10) 0.5675(2) 0.0661(7) Uani 1 1 d . D .
C1 C 0.2541(7) 0.4702(3) 0.6428(7) 0.061(2) Uani 1 1 d . . .
C2 C 0.2048(9) 0.4306(4) 0.5776(8) 0.082(3) Uani 1 1 d . . .
H2A H 0.2384 0.3952 0.5694 0.099 Uiso 1 1 calc R . .
C3 C 0.1048(8) 0.4423(4) 0.5227(9) 0.087(3) Uani 1 1 d . . .
H3A H 0.0728 0.4138 0.4810 0.104 Uiso 1 1 calc R . .
C4 C 0.0524(7) 0.4941(3) 0.5285(7) 0.057(2) Uani 1 1 d . . .
C5 C 0.1004(8) 0.5331(4) 0.5981(8) 0.081(3) Uani 1 1 d . . .
H5A H 0.0652 0.5679 0.6085 0.098 Uiso 1 1 calc R . .
C6 C 0.1990(8) 0.5217(4) 0.6523(8) 0.082(3) Uani 1 1 d . . .
H6A H 0.2293 0.5495 0.6966 0.098 Uiso 1 1 calc R . .
C7 C 0.4165(9) 0.3282(5) 0.9577(8) 0.091(3) Uani 1 1 d D . .
H7A H 0.3748 0.3217 1.0201 0.109 Uiso 1 1 calc R . .
H7B H 0.4586 0.2939 0.9437 0.109 Uiso 1 1 calc R . .
C8 C 0.4977(12) 0.3789(6) 0.9768(10) 0.137(5) Uani 1 1 d D . .
H8A H 0.5231 0.3916 0.9095 0.164 Uiso 1 1 calc R . .
H8B H 0.4564 0.4102 1.0064 0.164 Uiso 1 1 calc R . .
C9 C 0.5955(14) 0.3681(8) 1.0453(15) 0.206(9) Uani 1 1 d D . .
H9A H 0.6405 0.3384 1.0151 0.248 Uiso 1 1 calc R . .
H9B H 0.5721 0.3549 1.1129 0.248 Uiso 1 1 calc R . .
C10 C 0.6631(18) 0.4215(8) 1.0588(16) 0.226(10) Uani 1 1 d D . .
H10A H 0.7254 0.4141 1.1056 0.338 Uiso 1 1 calc R . .
H10B H 0.6181 0.4511 1.0873 0.338 Uiso 1 1 calc R . .
H10C H 0.6892 0.4334 0.9921 0.338 Uiso 1 1 calc R . .
C11 C 0.2267(8) 0.3977(4) 0.8917(7) 0.074(3) Uani 1 1 d . . .
H11A H 0.2713 0.4304 0.9133 0.088 Uiso 1 1 calc R . .
H11B H 0.1793 0.4097 0.8330 0.088 Uiso 1 1 calc R . .
C12 C 0.1527(9) 0.3815(4) 0.9819(8) 0.098(4) Uani 1 1 d . . .
H12A H 0.1980 0.3640 1.0372 0.117 Uiso 1 1 calc R . .
H12B H 0.0986 0.3534 0.9574 0.117 Uiso 1 1 calc R . .
C13 C 0.0917(10) 0.4330(5) 1.0264(9) 0.106(4) Uani 1 1 d . . .
H13A H 0.1458 0.4599 1.0551 0.127 Uiso 1 1 calc R . .
H13B H 0.0503 0.4520 0.9701 0.127 Uiso 1 1 calc R . .
C14 C 0.0122(13) 0.4161(6) 1.1114(12) 0.169(7) Uani 1 1 d . . .
H14A H -0.0244 0.4496 1.1365 0.254 Uiso 1 1 calc R . .
H14B H 0.0531 0.3982 1.1682 0.254 Uiso 1 1 calc R . .
H14C H -0.0421 0.3899 1.0831 0.254 Uiso 1 1 calc R . .
C15 C 0.2325(9) 0.2791(4) 0.8342(9) 0.101(4) Uani 1 1 d D . .
H15A H 0.2792 0.2494 0.8063 0.121 Uiso 1 1 calc R A 1
H15B H 0.2167 0.2676 0.9050 0.121 Uiso 1 1 calc R A 1
C19 C 0.6600(8) 0.4243(4) 0.6073(8) 0.087(3) Uani 1 1 d D . .
H19A H 0.7098 0.4288 0.5499 0.105 Uiso 1 1 calc R B 1
H19B H 0.6286 0.4614 0.6222 0.105 Uiso 1 1 calc R B 1
C16 C 0.1263(15) 0.2757(12) 0.7745(14) 0.156(12) Uiso 0.67 1 d PD C 1
H16A H 0.0799 0.3084 0.7890 0.187 Uiso 0.67 1 calc PR C 1
H16B H 0.0866 0.2411 0.7916 0.187 Uiso 0.67 1 calc PR C 1
C17 C 0.1575(17) 0.2753(9) 0.6636(15) 0.122(7) Uiso 0.67 1 d PD C 1
H17A H 0.1980 0.2406 0.6488 0.146 Uiso 0.67 1 calc PR C 1
H17B H 0.2054 0.3076 0.6501 0.146 Uiso 0.67 1 calc PR C 1
C18 C 0.053(2) 0.2787(12) 0.593(2) 0.172(12) Uiso 0.67 1 d PD C 1
H18A H 0.0738 0.2791 0.5209 0.257 Uiso 0.67 1 calc PR C 1
H18B H 0.0131 0.3131 0.6078 0.257 Uiso 0.67 1 calc PR C 1
H18C H 0.0069 0.2462 0.6049 0.257 Uiso 0.67 1 calc PR C 1
C20 C 0.727(2) 0.4033(11) 0.704(2) 0.19(2) Uiso 0.67 1 d PD D 1
H20A H 0.6793 0.4030 0.7639 0.225 Uiso 0.67 1 calc PR D 1
H20B H 0.7519 0.3646 0.6923 0.225 Uiso 0.67 1 calc PR D 1
C21 C 0.8252(15) 0.4414(7) 0.7267(16) 0.208(8) Uani 1 1 d D . .
H21A H 0.8049 0.4790 0.7520 0.250 Uiso 1 1 calc R D 1
H21B H 0.8742 0.4446 0.6685 0.250 Uiso 1 1 calc R D 1
C22 C 0.869(3) 0.4023(14) 0.812(2) 0.244(18) Uiso 0.67 1 d PD D 1
H22A H 0.9378 0.4173 0.8408 0.366 Uiso 0.67 1 calc PR D 1
H22B H 0.8815 0.3650 0.7838 0.366 Uiso 0.67 1 calc PR D 1
H22C H 0.8161 0.3998 0.8663 0.366 Uiso 0.67 1 calc PR D 1
C16A C 0.154(3) 0.2883(12) 0.738(2) 0.075(9) Uiso 0.33 1 d PD C 2
H16C H 0.1023 0.3176 0.7590 0.090 Uiso 0.33 1 calc PR C 2
H16D H 0.1994 0.3055 0.6857 0.090 Uiso 0.33 1 calc PR C 2
C17A C 0.084(3) 0.2439(14) 0.681(3) 0.123(13) Uiso 0.33 1 d PD C 2
H17C H 0.1349 0.2142 0.6599 0.147 Uiso 0.33 1 calc PR C 2
H17D H 0.0371 0.2269 0.7324 0.147 Uiso 0.33 1 calc PR C 2
C18A C 0.009(4) 0.256(2) 0.586(3) 0.135(17) Uiso 0.33 1 d PD C 2
H18D H -0.0280 0.2214 0.5650 0.203 Uiso 0.33 1 calc PR C 2
H18E H 0.0533 0.2695 0.5301 0.203 Uiso 0.33 1 calc PR C 2
H18F H -0.0442 0.2843 0.6035 0.203 Uiso 0.33 1 calc PR C 2
C20A C 0.742(3) 0.3983(11) 0.686(3) 0.070(12) Uiso 0.33 1 d PD D 2
H20C H 0.7019 0.3828 0.7439 0.084 Uiso 0.33 1 calc PR D 2
H20D H 0.7808 0.3671 0.6531 0.084 Uiso 0.33 1 calc PR D 2
C22A C 0.926(2) 0.4200(16) 0.782(3) 0.103(11) Uiso 0.33 1 d PD D 2
H22D H 0.9507 0.4472 0.8336 0.155 Uiso 0.33 1 calc PR D 2
H22E H 0.9837 0.4146 0.7322 0.155 Uiso 0.33 1 calc PR D 2
H22F H 0.9106 0.3842 0.8147 0.155 Uiso 0.33 1 calc PR D 2
C23 C 0.4797(8) 0.4088(4) 0.4546(7) 0.072(3) Uani 1 1 d . . .
H23A H 0.4400 0.4424 0.4774 0.086 Uiso 1 1 calc R D .
H23B H 0.5353 0.4213 0.4065 0.086 Uiso 1 1 calc R . .
C24 C 0.3986(9) 0.3689(4) 0.3973(8) 0.093(3) Uani 1 1 d D D .
H24A H 0.3606 0.3468 0.4493 0.112 Uiso 1 1 calc R E 1
H24B H 0.4413 0.3424 0.3566 0.112 Uiso 1 1 calc R E 1
C25 C 0.3108(15) 0.3961(10) 0.3244(12) 0.108(8) Uiso 0.67 1 d PD D 1
H25A H 0.2542 0.3684 0.3046 0.130 Uiso 0.67 1 calc PR D 1
H25B H 0.2757 0.4280 0.3587 0.130 Uiso 0.67 1 calc PR D 1
C26 C 0.3699(16) 0.4162(8) 0.2300(14) 0.127(7) Uiso 0.67 1 d PD D 1
H26A H 0.3179 0.4344 0.1822 0.190 Uiso 0.67 1 calc PR D 1
H26B H 0.4031 0.3842 0.1962 0.190 Uiso 0.67 1 calc PR D 1
H26C H 0.4267 0.4430 0.2509 0.190 Uiso 0.67 1 calc PR D 1
C25A C 0.352(4) 0.4074(12) 0.312(3) 0.106(14) Uiso 0.33 1 d PD D 2
H25C H 0.3228 0.4418 0.3429 0.127 Uiso 0.33 1 calc PR D 2
H25D H 0.4113 0.4184 0.2665 0.127 Uiso 0.33 1 calc PR D 2
C26A C 0.262(3) 0.3781(14) 0.248(3) 0.102(11) Uiso 0.33 1 d PD D 2
H26D H 0.2327 0.4039 0.1958 0.152 Uiso 0.33 1 calc PR D 2
H26E H 0.2034 0.3669 0.2933 0.152 Uiso 0.33 1 calc PR D 2
H26F H 0.2914 0.3449 0.2153 0.152 Uiso 0.33 1 calc PR D 2
C27 C 0.6189(8) 0.3133(4) 0.5161(8) 0.075(3) Uani 1 1 d . . .
H27A H 0.6629 0.2960 0.5726 0.090 Uiso 1 1 calc R D .
H27B H 0.5630 0.2856 0.4939 0.090 Uiso 1 1 calc R . .
C28 C 0.6944(9) 0.3239(4) 0.4250(9) 0.097(4) Uani 1 1 d . D .
H28A H 0.7529 0.3501 0.4473 0.117 Uiso 1 1 calc R . .
H28B H 0.6517 0.3420 0.3685 0.117 Uiso 1 1 calc R . .
C29 C 0.7469(10) 0.2687(5) 0.3839(11) 0.114(4) Uani 1 1 d . . .
H29A H 0.7927 0.2514 0.4391 0.136 Uiso 1 1 calc R D .
H29B H 0.6888 0.2418 0.3639 0.136 Uiso 1 1 calc R . .
C30 C 0.8176(13) 0.2808(7) 0.2903(13) 0.186(8) Uani 1 1 d . D .
H30A H 0.8496 0.2458 0.2665 0.279 Uiso 1 1 calc R . .
H30B H 0.8757 0.3070 0.3102 0.279 Uiso 1 1 calc R . .
H30C H 0.7721 0.2972 0.2350 0.279 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
Pd1 P1 2.321(3) . ?
Pd1 P2 2.332(3) . ?
Pd1 Cl1 2.359(2) . ?
Pd1 Se1 2.4254(11) . ?
Se1 C1 1.901(9) . ?
P1 C11 1.815(8) . ?
P1 C15 1.821(11) . ?
P1 C7 1.845(10) . ?
P2 C23 1.817(9) . ?
P2 C19 1.820(10) . ?
P2 C27 1.822(9) . ?
C1 C2 1.369(12) . ?
C1 C6 1.384(11) . ?
C2 C3 1.401(13) . ?
C3 C4 1.371(11) . ?
C4 C5 1.388(12) . ?
C4 C4 1.464(16) 3_566 ?
C5 C6 1.383(13) . ?
C7 C8 1.553(12) . ?
C8 C9 1.468(13) . ?
C9 C10 1.499(13) . ?
C11 C12 1.530(11) . ?
C12 C13 1.532(13) . ?
C13 C14 1.527(15) . ?
C15 C16 1.471(14) . ?
C15 C16A 1.539(14) . ?
C19 C20A 1.513(14) . ?
C19 C20 1.533(14) . ?
C16 C17 1.479(14) . ?
C17 C18 1.529(14) . ?
C20 C21 1.506(14) . ?
C21 C22A 1.476(15) . ?
C21 C20A 1.504(15) . ?
C21 C22 1.509(15) . ?
C16A C17A 1.514(15) . ?
C17A C18A 1.508(15) . ?
C23 C24 1.522(12) . ?
C24 C25A 1.509(15) . ?
C24 C25 1.526(13) . ?
C25 C26 1.499(14) . ?
C25A C26A 1.504(15) . ?
C27 C28 1.522(12) . ?
C28 C29 1.540(14) . ?
C29 C30 1.519(16) . ?
