#------------------------------------------------------------------------------
#$Date: 2018-08-16 19:56:20 +0300 (Thu, 16 Aug 2018) $
#$Revision: 209818 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/08/4060887.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_4060887
loop_
_publ_author_name
'Landis, Clark R.'
'Nelson, Ryan C.'
'Jin, Wiechang'
'Bowman, Amanda C.'
_publ_section_title
;
 Synthesis, Characterization, and Transition-Metal Complexes of
 3,4-Diazaphospholanes
;
_journal_coden_ASTM              ORGND7
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1377
_journal_page_last               1391
_journal_paper_doi               10.1021/om050922g
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C56.75 H51.75 Cl5 N4 O4 P2 Pd'
_chemical_formula_weight         1199.36
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.6677(10)
_cell_length_b                   21.4096(14)
_cell_length_c                   32.520(2)
_cell_measurement_temperature    173(2)
_cell_volume                     10908.5(12)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.461
_cod_duplicate_entry             4074832
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 ? ? ?'
_cod_database_code               4060887
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'
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
Pd Pd 0.192438(11) 0.163492(8) 0.049387(5) 0.02250(7) Uani 1 1 d . . .
Cl Cl 0.16019(4) 0.25235(3) 0.008642(18) 0.03319(15) Uani 1 1 d . . .
P1 P 0.17678(4) 0.09157(3) -0.002320(18) 0.02346(13) Uani 1 1 d . . .
P2 P 0.24811(4) 0.08827(3) 0.085271(18) 0.02475(14) Uani 1 1 d . . .
O1 O 0.00602(12) -0.01915(9) -0.08327(6) 0.0396(4) Uani 1 1 d . . .
O2 O 0.26923(14) 0.12158(11) -0.13350(6) 0.0557(6) Uani 1 1 d . . .
O3 O 0.09062(12) 0.10210(9) 0.20240(5) 0.0387(4) Uani 1 1 d . . .
O4 O 0.33277(14) 0.26187(9) 0.15755(6) 0.0459(5) Uani 1 1 d . . .
N1 N 0.11415(12) 0.04740(9) -0.07067(6) 0.0257(4) Uani 1 1 d . . .
N2 N 0.18887(13) 0.07950(10) -0.08332(6) 0.0298(5) Uani 1 1 d . . .
N3 N 0.18544(13) 0.13787(9) 0.15626(6) 0.0270(4) Uani 1 1 d . . .
N4 N 0.23789(13) 0.18619(9) 0.14102(6) 0.0273(4) Uani 1 1 d . . .
C1 C 0.07962(15) 0.06900(11) -0.03147(7) 0.0253(5) Uani 1 1 d . . .
H1 H 0.0514 0.0331 -0.0172 0.030 Uiso 1 1 calc R . .
C2 C 0.01621(16) 0.12214(12) -0.03531(8) 0.0308(5) Uani 1 1 d . . .
C3 C -0.02439(17) 0.14267(13) 0.00013(9) 0.0386(6) Uani 1 1 d . . .
H3 H -0.0125 0.1234 0.0258 0.046 Uiso 1 1 calc R . .
C4 C -0.0823(2) 0.19138(16) -0.00214(10) 0.0515(8) Uani 1 1 d . . .
H4 H -0.1095 0.2059 0.0222 0.062 Uiso 1 1 calc R . .
C5 C -0.1008(2) 0.21881(17) -0.03910(11) 0.0592(9) Uani 1 1 d . . .
H5 H -0.1408 0.2521 -0.0405 0.071 Uiso 1 1 calc R . .
C6 C -0.0613(2) 0.19811(17) -0.07413(11) 0.0630(10) Uani 1 1 d . . .
H6 H -0.0741 0.2171 -0.0998 0.076 Uiso 1 1 calc R . .
C7 C -0.0029(2) 0.14991(14) -0.07246(9) 0.0475(7) Uani 1 1 d . . .
H7 H 0.0241 0.1358 -0.0969 0.057 Uiso 1 1 calc R . .
C8 C 0.06982(15) 0.00814(11) -0.09596(7) 0.0286(5) Uani 1 1 d . . .
C9 C 0.10239(16) 0.00410(12) -0.13868(7) 0.0323(5) Uani 1 1 d . . .
C10 C 0.06293(19) -0.03635(14) -0.16605(9) 0.0436(7) Uani 1 1 d . . .
H10 H 0.0187 -0.0633 -0.1569 0.052 Uiso 1 1 calc R . .
C11 C 0.0881(2) -0.03721(16) -0.20659(9) 0.0543(8) Uani 1 1 d . . .
H11 H 0.0602 -0.0643 -0.2254 0.065 Uiso 1 1 calc R . .
C12 C 0.1538(2) 0.00101(18) -0.22035(9) 0.0627(10) Uani 1 1 d . . .
H12 H 0.1716 -0.0007 -0.2483 0.075 Uiso 1 1 calc R . .
C13 C 0.1932(2) 0.04163(19) -0.19310(9) 0.0584(10) Uani 1 1 d . . .
H13 H 0.2379 0.0681 -0.2023 0.070 Uiso 1 1 calc R . .
C14 C 0.16720(19) 0.04350(14) -0.15211(8) 0.0402(6) Uani 1 1 d . . .
C15 C 0.21248(18) 0.08581(14) -0.12381(8) 0.0381(6) Uani 1 1 d . . .
C16 C 0.23402(16) 0.11203(11) -0.05039(7) 0.0267(5) Uani 1 1 d . . .
H16 H 0.2273 0.1579 -0.0550 0.032 Uiso 1 1 calc R . .
C17 C 0.32769(18) 0.09832(14) -0.04685(8) 0.0370(6) Uani 1 1 d . . .
C18 C 0.3634(2) 0.04353(18) -0.05988(11) 0.0596(9) Uani 1 1 d . . .
H18 H 0.3302 0.0133 -0.0740 0.072 Uiso 1 1 calc R . .
C19 C 0.4501(3) 0.0329(3) -0.05190(16) 0.0962(17) Uani 1 1 d . . .
H19 H 0.4760 -0.0050 -0.0606 0.115 Uiso 1 1 calc R . .
C20 C 0.4982(3) 0.0770(4) -0.03158(17) 0.114(2) Uani 1 1 d . . .
H20 H 0.5567 0.0693 -0.0260 0.136 Uiso 1 1 calc R . .
C21 C 0.4622(3) 0.1311(3) -0.01956(13) 0.0920(17) Uani 1 1 d . . .
H21 H 0.4958 0.1614 -0.0057 0.110 Uiso 1 1 calc R . .
C22 C 0.3770(2) 0.14304(19) -0.02719(9) 0.0571(9) Uani 1 1 d . . .
H22 H 0.3524 0.1816 -0.0190 0.069 Uiso 1 1 calc R . .
C23 C 0.21591(15) 0.01663(10) 0.01652(7) 0.0262(5) Uani 1 1 d . . .
C24 C 0.21764(19) -0.03757(12) -0.00725(8) 0.0375(6) Uani 1 1 d . . .
H24 H 0.1978 -0.0365 -0.0348 0.045 Uiso 1 1 calc R . .
C25 C 0.24802(19) -0.09291(12) 0.00906(9) 0.0408(7) Uani 1 1 d . . .
H25 H 0.2476 -0.1299 -0.0071 0.049 Uiso 1 1 calc R . .
C26 C 0.2788(2) -0.09439(12) 0.04862(8) 0.0379(6) Uani 1 1 d . . .
H26 H 0.3005 -0.1323 0.0596 0.045 Uiso 1 1 calc R . .
C27 C 0.27841(18) -0.04094(11) 0.07272(8) 0.0330(5) Uani 1 1 d . . .
H27 H 0.3006 -0.0422 0.0999 0.040 Uiso 1 1 calc R . .
C28 C 0.24548(15) 0.01465(11) 0.05703(7) 0.0258(5) Uani 1 1 d . . .
C29 C 0.36112(16) 0.09663(13) 0.09680(8) 0.0357(6) Uani 1 1 d . . .
H29A H 0.3798 0.0617 0.1140 0.054 Uiso 1 1 calc R . .
H29B H 0.3707 0.1360 0.1114 0.054 Uiso 1 1 calc R . .
H29C H 0.3938 0.0967 0.0711 0.054 Uiso 1 1 calc R . .
C30 C 0.18608(15) 0.07808(11) 0.13353(7) 0.0269(5) Uani 1 1 d . . .
H30 H 0.1258 0.0691 0.1254 0.032 Uiso 1 1 calc R . .
C31 C 0.21588(18) 0.02371(11) 0.15943(8) 0.0324(5) Uani 1 1 d . . .
C32 C 0.1715(2) -0.03219(12) 0.15726(9) 0.0402(6) Uani 1 1 d . . .
H32 H 0.1201 -0.0348 0.1419 0.048 Uiso 1 1 calc R . .
C33 C 0.2028(2) -0.08483(14) 0.17782(11) 0.0543(9) Uani 1 1 d . . .
H33 H 0.1725 -0.1232 0.1765 0.065 Uiso 1 1 calc R . .
C34 C 0.2768(3) -0.08093(16) 0.19980(11) 0.0583(9) Uani 1 1 d . . .
H34 H 0.2984 -0.1170 0.2132 0.070 Uiso 1 1 calc R . .
C35 C 0.3203(2) -0.02554(17) 0.20269(10) 0.0558(9) Uani 1 1 d . . .
H35 H 0.3715 -0.0234 0.2183 0.067 Uiso 1 1 calc R . .
C36 C 0.2899(2) 0.02746(14) 0.18292(9) 0.0425(7) Uani 1 1 d . . .
H36 H 0.3195 0.0660 0.1854 0.051 Uiso 1 1 calc R . .
C37 C 0.14314(16) 0.14171(12) 0.19281(7) 0.0303(5) Uani 1 1 d . . .
C38 C 0.17348(18) 0.19091(12) 0.22116(8) 0.0355(6) Uani 1 1 d . . .
C39 C 0.1346(2) 0.19786(15) 0.25931(9) 0.0550(8) Uani 1 1 d . . .
H39 H 0.0844 0.1749 0.2657 0.066 Uiso 1 1 calc R . .
C40 C 0.1696(3) 0.23859(19) 0.28801(10) 0.0775(13) Uani 1 1 d . . .
H40 H 0.1427 0.2442 0.3139 0.093 Uiso 1 1 calc R . .
C41 C 0.2439(3) 0.27099(17) 0.27885(10) 0.0755(13) Uani 1 1 d . . .
H41 H 0.2681 0.2981 0.2988 0.091 Uiso 1 1 calc R . .
C42 C 0.2830(3) 0.26428(15) 0.24112(9) 0.0570(9) Uani 1 1 d . . .
H42 H 0.3340 0.2864 0.2350 0.068 Uiso 1 1 calc R . .
C43 C 0.2463(2) 0.22427(12) 0.21184(7) 0.0378(6) Uani 1 1 d . . .
C44 C 0.27914(18) 0.22494(12) 0.16942(8) 0.0332(5) Uani 1 1 d . . .
C45 C 0.20577(16) 0.21765(11) 0.10263(7) 0.0285(5) Uani 1 1 d . . .
H45 H 0.2463 0.2523 0.0960 0.034 Uiso 1 1 calc R . .
C46 C 0.12051(19) 0.24671(12) 0.11097(7) 0.0362(6) Uani 1 1 d . . .
C47 C 0.1182(2) 0.30948(13) 0.12375(9) 0.0516(8) Uani 1 1 d . . .
H47 H 0.1701 0.3317 0.1276 0.062 Uiso 1 1 calc R . .
C48 C 0.0425(3) 0.33872(18) 0.13061(13) 0.0729(13) Uani 1 1 d . . .
H48 H 0.0420 0.3809 0.1396 0.088 Uiso 1 1 calc R . .
C49 C -0.0325(3) 0.3082(2) 0.12469(11) 0.0755(13) Uani 1 1 d . . .
H49 H -0.0849 0.3299 0.1282 0.091 Uiso 1 1 calc R . .
C50 C -0.0335(2) 0.2450(2) 0.11346(11) 0.0721(12) Uani 1 1 d . . .
H50 H -0.0859 0.2232 0.1103 0.087 Uiso 1 1 calc R . .
C51 C 0.04514(19) 0.21468(16) 0.10702(9) 0.0490(7) Uani 1 1 d . . .
H51 H 0.0460 0.1717 0.0999 0.059 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
Pd C45 2.094(2) . ?
Pd P2 2.1716(6) . ?
Pd P1 2.2931(6) . ?
Pd Cl 2.3729(6) . ?
P1 C23 1.824(2) . ?
P1 C16 1.855(2) . ?
P1 C1 1.857(2) . ?
P2 C29 1.819(3) . ?
P2 C28 1.825(2) . ?
P2 C30 1.859(2) . ?
O1 C8 1.229(3) . ?
O2 C15 1.215(3) . ?
O3 C37 1.222(3) . ?
O4 C44 1.217(3) . ?
N1 C8 1.366(3) . ?
N1 N2 1.419(3) . ?
N1 C1 1.460(3) . ?
N2 C15 1.374(3) . ?
N2 C16 1.460(3) . ?
N3 C37 1.363(3) . ?
N3 N4 1.411(3) . ?
N3 C30 1.478(3) . ?
N4 C44 1.400(3) . ?
N4 C45 1.505(3) . ?
C1 C2 1.516(3) . ?
C2 C7 1.379(4) . ?
C2 C3 1.388(4) . ?
C3 C4 1.384(4) . ?
C4 C5 1.369(5) . ?
C5 C6 1.370(5) . ?
C6 C7 1.380(4) . ?
C8 C9 1.483(3) . ?
C9 C10 1.387(3) . ?
C9 C14 1.391(4) . ?
C10 C11 1.376(4) . ?
C11 C12 1.388(4) . ?
C12 C13 1.387(4) . ?
C13 C14 1.395(4) . ?
C14 C15 1.473(4) . ?
C16 C17 1.501(4) . ?
C17 C18 1.367(5) . ?
C17 C22 1.387(4) . ?
C18 C19 1.402(6) . ?
C19 C20 1.376(8) . ?
C20 C21 1.345(8) . ?
C21 C22 1.382(6) . ?
C23 C24 1.395(3) . ?
C23 C28 1.397(3) . ?
C24 C25 1.383(4) . ?
C25 C26 1.374(4) . ?
C26 C27 1.387(4) . ?
C27 C28 1.394(3) . ?
C30 C31 1.511(3) . ?
C31 C32 1.386(4) . ?
C31 C36 1.391(4) . ?
C32 C33 1.399(4) . ?
C33 C34 1.365(6) . ?
C34 C35 1.371(5) . ?
C35 C36 1.389(4) . ?
C37 C38 1.478(4) . ?
C38 C43 1.380(4) . ?
C38 C39 1.390(4) . ?
C39 C40 1.391(5) . ?
C40 C41 1.387(6) . ?
C41 C42 1.379(5) . ?
C42 C43 1.404(4) . ?
C43 C44 1.472(4) . ?
C45 C46 1.498(4) . ?
C46 C51 1.371(4) . ?
C46 C47 1.407(4) . ?
C47 C48 1.360(5) . ?
C48 C49 1.358(6) . ?
C49 C50 1.401(6) . ?
C50 C51 1.408(5) . ?
