#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/12/4021246.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_4021246
loop_
_publ_author_name
'Arjan W. Kleij'
'Beatriz Souto'
'César J. Pastor'
'Pilar Prados'
'Javier de Mendoza'
_publ_section_title
;
 Multinuclear Calixarene Synthons with Covalently
 Linked Aryl-Palladium(II) Complexes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6394
_journal_page_last               6403
_journal_paper_doi               10.1021/jo0494782
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C52 H63 Cl2 I O4'
_chemical_formula_weight         949.82
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.1927(7)
_cell_length_b                   12.5759(4)
_cell_length_c                   30.9084(9)
_cell_measurement_temperature    273(2)
_cell_volume                     9792.4(5)
_diffrn_ambient_temperature      273(2)
_exptl_crystal_density_diffrn    1.289
_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_database_code               4021246
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, 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
C1 C 0.0328(2) 0.9574(5) 0.95093(18) 0.0463(14) Uani 1 1 d . . .
C2 C 0.0359(2) 0.8613(5) 0.97205(17) 0.0477(15) Uani 1 1 d . . .
C3 C -0.0074(2) 0.7902(5) 0.97131(18) 0.0482(15) Uani 1 1 d . . .
C4 C -0.0535(3) 0.8212(5) 0.94982(19) 0.0507(15) Uani 1 1 d . . .
C5 C -0.0580(2) 0.9182(5) 0.92833(19) 0.0536(16) Uani 1 1 d . . .
C6 C -0.0142(3) 0.9850(5) 0.9297(2) 0.0527(16) Uani 1 1 d . . .
C7 C -0.1094(3) 0.9485(5) 0.9052(2) 0.0622(18) Uani 1 1 d . . .
C8 C -0.1225(4) 0.8628(8) 0.8718(3) 0.114(3) Uani 1 1 d . . .
H8A H -0.0946 0.8590 0.8507 0.171 Uiso 1 1 calc R . .
H8B H -0.1553 0.8802 0.8576 0.171 Uiso 1 1 calc R . .
H8C H -0.1260 0.7953 0.8860 0.171 Uiso 1 1 calc R . .
C9 C -0.1547(3) 0.9542(7) 0.9375(3) 0.087(2) Uani 1 1 d . . .
H9A H -0.1558 0.8896 0.9541 0.130 Uiso 1 1 calc R . .
H9B H -0.1876 0.9631 0.9224 0.130 Uiso 1 1 calc R . .
H9C H -0.1492 1.0134 0.9566 0.130 Uiso 1 1 calc R . .
C10 C -0.1056(3) 1.0563(7) 0.8828(3) 0.094(3) Uani 1 1 d . . .
H10A H -0.0957 1.1096 0.9035 0.141 Uiso 1 1 calc R . .
H10B H -0.1393 1.0742 0.8704 0.141 Uiso 1 1 calc R . .
H10C H -0.0793 1.0530 0.8603 0.141 Uiso 1 1 calc R . .
C11 C -0.0041(3) 0.6796(5) 0.9915(2) 0.0572(17) Uani 1 1 d . . .
C12 C 0.0174(3) 0.5976(5) 0.96016(19) 0.0509(15) Uani 1 1 d . . .
C13 C 0.0712(2) 0.5780(5) 0.95566(19) 0.0510(15) Uani 1 1 d . . .
C14 C 0.0899(2) 0.5092(5) 0.92372(19) 0.0519(15) Uani 1 1 d . . .
C15 C 0.0523(3) 0.4573(6) 0.8984(2) 0.0561(18) Uani 1 1 d . . .
C16 C -0.0015(3) 0.4721(5) 0.9016(2) 0.0572(16) Uani 1 1 d . . .
C17 C -0.0171(3) 0.5446(6) 0.9330(2) 0.0595(19) Uani 1 1 d . . .
C18 C -0.0412(3) 0.4171(6) 0.8720(2) 0.075(2) Uani 1 1 d . . .
C19 C -0.0205(4) 0.3195(11) 0.8508(6) 0.215(9) Uani 1 1 d . . .
H19A H -0.0107 0.2686 0.8725 0.323 Uiso 1 1 calc R . .
H19B H 0.0101 0.3373 0.8337 0.323 Uiso 1 1 calc R . .
H19C H -0.0474 0.2897 0.8325 0.323 Uiso 1 1 calc R . .
C20 C -0.0908(4) 0.3825(10) 0.8947(4) 0.147(5) Uani 1 1 d . . .
H20A H -0.1124 0.3418 0.8752 0.220 Uiso 1 1 calc R . .
H20B H -0.1102 0.4440 0.9042 0.220 Uiso 1 1 calc R . .
H20C H -0.0817 0.3396 0.9193 0.220 Uiso 1 1 calc R . .
C21 C -0.0586(6) 0.4916(12) 0.8364(4) 0.203(8) Uani 1 1 d . . .
H21A H -0.0294 0.5041 0.8171 0.304 Uiso 1 1 calc R . .
H21B H -0.0698 0.5579 0.8488 0.304 Uiso 1 1 calc R . .
H21C H -0.0875 0.4604 0.8207 0.304 Uiso 1 1 calc R . .
C22 C 0.1485(3) 0.4957(6) 0.9146(2) 0.0526(16) Uani 1 1 d . . .
C23 C 0.1686(2) 0.5734(5) 0.88097(19) 0.0484(15) Uani 1 1 d . . .
C24 C 0.1943(2) 0.6692(5) 0.89113(19) 0.0462(14) Uani 1 1 d . . .
C25 C 0.2074(2) 0.7435(5) 0.8605(2) 0.0489(15) Uani 1 1 d . . .
C26 C 0.1950(3) 0.7193(6) 0.8175(2) 0.0565(17) Uani 1 1 d . . .
C27 C 0.1705(3) 0.6259(5) 0.8049(2) 0.0589(17) Uani 1 1 d . . .
C28 C 0.1582(3) 0.5546(6) 0.8379(2) 0.0558(16) Uani 1 1 d . . .
C29 C 0.1559(3) 0.6017(6) 0.7579(2) 0.071(2) Uani 1 1 d . . .
C30 C 0.1662(7) 0.6970(9) 0.7281(3) 0.111(4) Uani 1 1 d . . .
C31 C 0.1906(5) 0.5122(10) 0.7420(3) 0.092(3) Uani 1 1 d . . .
C32 C 0.0979(4) 0.5679(8) 0.7551(3) 0.108(3) Uani 1 1 d . . .
H32A H 0.0884 0.5567 0.7254 0.163 Uiso 1 1 calc R . .
H32B H 0.0758 0.6226 0.7672 0.163 Uiso 1 1 calc R . .
H32C H 0.0929 0.5031 0.7710 0.163 Uiso 1 1 calc R . .
C33 C 0.2299(3) 0.8515(6) 0.8717(3) 0.0542(16) Uani 1 1 d . . .
C34 C 0.1871(2) 0.9357(5) 0.8735(2) 0.0501(15) Uani 1 1 d . . .
C35 C 0.1560(2) 0.9494(5) 0.9105(2) 0.0494(15) Uani 1 1 d . . .
C36 C 0.1145(2) 1.0239(5) 0.9109(2) 0.0488(15) Uani 1 1 d . . .
C37 C 0.1061(3) 1.0830(5) 0.8744(2) 0.0549(16) Uani 1 1 d . . .
C38 C 0.1360(2) 1.0717(5) 0.8366(2) 0.0531(15) Uani 1 1 d . . .
C39 C 0.1762(3) 0.9975(5) 0.8378(2) 0.0542(16) Uani 1 1 d . . .
C40 C 0.1233(3) 1.1375(6) 0.7961(2) 0.0699(19) Uani 1 1 d . . .
C41 C 0.1578(5) 1.1107(9) 0.7582(3) 0.136(4) Uani 1 1 d . . .
H41A H 0.1525 1.0377 0.7503 0.205 Uiso 1 1 calc R . .
H41B H 0.1943 1.1216 0.7658 0.205 Uiso 1 1 calc R . .
H41C H 0.1487 1.1556 0.7342 0.205 Uiso 1 1 calc R . .
C42 C 0.1310(4) 1.2563(7) 0.8080(3) 0.119(3) Uani 1 1 d . . .
H42A H 0.1683 1.2723 0.8090 0.179 Uiso 1 1 calc R . .
H42B H 0.1154 1.2700 0.8357 0.179 Uiso 1 1 calc R . .
H42C H 0.1143 1.3000 0.7865 0.179 Uiso 1 1 calc R . .
C43 C 0.0645(4) 1.1238(8) 0.7833(3) 0.108(3) Uani 1 1 d . . .
H43A H 0.0561 1.1715 0.7601 0.162 Uiso 1 1 calc R . .
H43B H 0.0424 1.1394 0.8078 0.162 Uiso 1 1 calc R . .
H43C H 0.0585 1.0519 0.7742 0.162 Uiso 1 1 calc R . .
C44 C 0.0784(3) 1.0365(7) 0.9500(3) 0.0569(18) Uani 1 1 d . . .
C45 C 0.2553(3) 0.6616(8) 0.9511(2) 0.069(2) Uani 1 1 d . . .
C46 C 0.2616(3) 0.7191(5) 0.9938(2) 0.0587(17) Uani 1 1 d . . .
C47 C 0.3007(3) 0.7961(7) 0.9994(3) 0.075(2) Uani 1 1 d . . .
C48 C 0.3046(4) 0.8491(8) 1.0384(3) 0.084(3) Uani 1 1 d . . .
C49 C 0.2710(3) 0.8273(7) 1.0713(2) 0.074(2) Uani 1 1 d . . .
C50 C 0.2324(3) 0.7524(8) 1.0660(3) 0.086(3) Uani 1 1 d . . .
C51 C 0.2279(3) 0.6994(7) 1.0280(3) 0.076(2) Uani 1 1 d . . .
C52 C 0.0496(6) 0.8380(9) 0.8345(4) 0.155(5) Uani 1 1 d . . .
H52A H 0.0864 0.8493 0.8265 0.186 Uiso 1 1 calc R . .
H52B H 0.0389 0.8965 0.8530 0.186 Uiso 1 1 calc R . .
O1 O 0.1647(2) 0.8940(5) 0.94801(19) 0.0655(17) Uani 1 1 d . . .
O2 O 0.0800(2) 0.8291(4) 0.99467(16) 0.0645(13) Uani 1 1 d . . .
O3 O 0.1080(2) 0.6217(5) 0.98260(16) 0.0661(14) Uani 1 1 d . . .
O4 O 0.20429(15) 0.6947(3) 0.93440(12) 0.0559(11) Uani 1 1 d . . .
I1 I 0.27979(3) 0.90548(7) 1.13079(2) 0.1211(4) Uani 1 1 d . . .
Cl1 Cl 0.04512(19) 0.7303(3) 0.86091(11) 0.1842(17) Uani 1 1 d . . .
Cl2 Cl 0.0095(2) 0.8395(3) 0.78663(12) 0.1994(18) Uani 1 1 d . . .
H1 H 0.178(3) 0.860(5) 0.944(2) 0.03(2) Uiso 1 1 d . . .
H2 H 0.104(3) 0.855(7) 0.985(3) 0.09(4) Uiso 1 1 d . . .
H3 H 0.102(3) 0.673(5) 0.990(2) 0.06(3) Uiso 1 1 d . . .
H4 H -0.084(2) 0.775(4) 0.9457(17) 0.045(15) Uiso 1 1 d . . .
H6 H -0.015(2) 1.053(4) 0.9155(17) 0.040(15) Uiso 1 1 d . . .
H11A H -0.041(3) 0.655(5) 1.0008(19) 0.060(18) Uiso 1 1 d . . .
H11B H 0.015(3) 0.684(5) 1.016(2) 0.06(2) Uiso 1 1 d . . .
H15 H 0.061(2) 0.426(4) 0.8787(18) 0.031(16) Uiso 1 1 d . . .
H17 H -0.046(2) 0.558(5) 0.9366(18) 0.045(19) Uiso 1 1 d . . .
H22A H 0.169(2) 0.500(4) 0.9396(17) 0.035(14) Uiso 1 1 d . . .
H22B H 0.158(2) 0.422(5) 0.9044(18) 0.055(17) Uiso 1 1 d . . .
H26 H 0.2035(18) 0.765(4) 0.7990(16) 0.023(14) Uiso 1 1 d . . .
H28 H 0.141(2) 0.486(5) 0.830(2) 0.07(2) Uiso 1 1 d . . .
H30A H 0.156(3) 0.685(5) 0.700(3) 0.08(2) Uiso 1 1 d . . .
H30B H 0.139(3) 0.743(7) 0.739(3) 0.10(3) Uiso 1 1 d . . .
H30C H 0.208(4) 0.713(8) 0.730(3) 0.13(4) Uiso 1 1 d . . .
H31A H 0.193(3) 0.455(6) 0.756(2) 0.06(3) Uiso 1 1 d . . .
H31B H 0.182(2) 0.483(5) 0.715(2) 0.061(19) Uiso 1 1 d . . .
H31C H 0.231(3) 0.526(6) 0.741(2) 0.09(3) Uiso 1 1 d . . .
H33A H 0.253(2) 0.873(4) 0.8519(18) 0.038(16) Uiso 1 1 d . . .
H33B H 0.247(2) 0.852(4) 0.8966(18) 0.033(15) Uiso 1 1 d . . .
H37 H 0.081(2) 1.130(4) 0.8717(15) 0.029(14) Uiso 1 1 d . . .
H39 H 0.198(3) 0.986(5) 0.811(2) 0.067(19) Uiso 1 1 d . . .
H44A H 0.0687(19) 1.113(4) 0.9497(16) 0.034(14) Uiso 1 1 d . . .
H44B H 0.093(2) 1.030(4) 0.9708(18) 0.036(19) Uiso 1 1 d . . .
H45A H 0.285(2) 0.691(5) 0.928(2) 0.060(18) Uiso 1 1 d . . .
H45B H 0.253(3) 0.587(6) 0.957(2) 0.09(3) Uiso 1 1 d . . .
H47 H 0.327(3) 0.802(7) 0.977(3) 0.11(3) Uiso 1 1 d . . .
H48 H 0.329(3) 0.891(5) 1.043(2) 0.07(2) Uiso 1 1 d . . .
H50 H 0.211(2) 0.735(5) 1.089(2) 0.07(2) Uiso 1 1 d . . .
H51 H 0.203(3) 0.648(5) 1.0255(19) 0.057(19) 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 1.376(8) . ?
C1 C6 1.399(8) . ?
C1 C44 1.520(9) . ?
C2 O2 1.375(7) . ?
C2 C3 1.411(8) . ?
C3 C4 1.392(8) . ?
C3 C11 1.527(9) . ?
C4 C5 1.394(8) . ?
C4 H4 0.97(5) . ?
C5 C6 1.386(9) . ?
C5 C7 1.529(8) . ?
C6 H6 0.96(5) . ?
C7 C9 1.518(10) . ?
C7 C10 1.526(9) . ?
C7 C8 1.529(11) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.514(9) . ?
C11 H11A 1.01(6) . ?
C11 H11B 0.91(7) . ?
C12 C17 1.381(9) . ?
C12 C13 1.386(8) . ?
C13 O3 1.361(8) . ?
C13 C14 1.395(8) . ?
C14 C15 1.392(9) . ?
C14 C22 1.511(9) . ?
C15 C16 1.372(9) . ?
C15 H15 0.75(5) . ?
C16 C17 1.389(9) . ?
C16 C18 1.523(10) . ?
C17 H17 0.76(6) . ?
C18 C19 1.486(12) . ?
C18 C20 1.498(12) . ?
C18 C21 1.510(13) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.514(9) . ?
C22 H22A 0.93(5) . ?
C22 H22B 1.01(6) . ?
C23 C28 1.377(8) . ?
C23 C24 1.404(8) . ?
C24 C25 1.371(8) . ?
C24 O4 1.398(7) . ?
C25 C26 1.398(9) . ?
C25 C33 1.511(9) . ?
C26 C27 1.382(9) . ?
C26 H26 0.84(5) . ?
C27 C28 1.394(9) . ?
C27 C29 1.528(9) . ?
C28 H28 1.00(6) . ?
C29 C31 1.507(12) . ?
C29 C32 1.525(11) . ?
C29 C30 1.533(12) . ?
C30 H30A 0.92(8) . ?
C30 H30B 0.97(8) . ?
C30 H30C 1.07(10) . ?
C31 H31A 0.84(7) . ?
C31 H31B 0.94(7) . ?
C31 H31C 1.04(8) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.512(9) . ?
C33 H33A 0.89(6) . ?
C33 H33B 0.88(5) . ?
C34 C39 1.378(9) . ?
C34 C35 1.396(8) . ?
C35 O1 1.371(8) . ?
C35 C36 1.404(8) . ?
C36 C37 1.368(9) . ?
C36 C44 1.522(9) . ?
C37 C38 1.397(9) . ?
C37 H37 0.87(5) . ?
C38 C39 1.377(9) . ?
C38 C40 1.534(9) . ?
C39 H39 0.99(7) . ?
C40 C41 1.496(11) . ?
C40 C43 1.542(11) . ?
C40 C42 1.550(11) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.99(5) . ?
C44 H44B 0.74(5) . ?
C45 O4 1.445(7) . ?
C45 C46 1.514(9) . ?
C45 H45A 1.11(6) . ?
C45 H45B 0.96(8) . ?
C46 C51 1.378(10) . ?
C46 C47 1.391(10) . ?
C47 C48 1.379(11) . ?
C47 H47 0.95(9) . ?
C48 C49 1.352(12) . ?
C48 H48 0.82(7) . ?
C49 C50 1.364(11) . ?
C49 I1 2.098(7) . ?
C50 C51 1.355(11) . ?
C50 H50 0.92(7) . ?
C51 H51 0.90(6) . ?
C52 Cl1 1.585(11) . ?
C52 Cl2 1.791(12) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
O1 H1 0.55(6) . ?
O2 H2 0.75(8) . ?
O3 H3 0.70(7) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21155221
