#------------------------------------------------------------------------------
#$Date: 2018-08-20 01:03:23 +0300 (Mon, 20 Aug 2018) $
#$Revision: 209953 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/13/4061321.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_4061321
loop_
_publ_author_name
'Setsune, Jun-ichiro'
'Yamauchi, Takashi'
'Tanikawa, Sachiko'
'Hirose, Yuka'
'Watanabe, Jun-ya'
_publ_section_title
;
 Insertion of CO and Alkenes into the (methyl)Pd Complexes of the
 Bidentate Porphyrin Ligand
;
_journal_coden_ASTM              ORGND7
_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              6058
_journal_page_last               6065
_journal_paper_doi               10.1021/om049783d
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C64 H49.5 Cl N4 O6 Pd'
_chemical_formula_weight         1112.43
_chemical_name_common            (por)PdMeCOClO4
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                107.800(2)
_cell_angle_beta                 98.264(2)
_cell_angle_gamma                90.747(2)
_cell_formula_units_Z            2
_cell_length_a                   12.1606(13)
_cell_length_b                   13.6413(15)
_cell_length_c                   16.8606(18)
_cell_measurement_temperature    135(2)
_cell_volume                     2630.6(5)
_diffrn_ambient_temperature      135(2)
_exptl_crystal_density_diffrn    1.404
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 -1-'
_cod_original_formula_sum        'C64 H49.50 Cl N4 O6 Pd'
_cod_database_code               4061321
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.3455(4) 0.8385(4) 0.6888(3) 0.0230(11) Uani 1 1 d . . .
C2 C 0.2326(4) 0.8477(4) 0.6992(3) 0.0317(13) Uani 1 1 d . . .
H2 H 0.1745 0.8000 0.6689 0.038 Uiso 1 1 calc R . .
C3 C 0.2222(4) 0.9371(4) 0.7602(3) 0.0312(13) Uani 1 1 d . . .
H3 H 0.1565 0.9600 0.7799 0.037 Uiso 1 1 calc R . .
C4 C 0.3283(4) 0.9891(4) 0.7886(3) 0.0245(11) Uani 1 1 d . . .
C5 C 0.3495(4) 1.0918(4) 0.8395(3) 0.0239(11) Uani 1 1 d . . .
C6 C 0.4441(4) 1.1512(4) 0.8407(3) 0.0234(11) Uani 1 1 d . . .
C7 C 0.4556(4) 1.2595(4) 0.8667(3) 0.0286(12) Uani 1 1 d . . .
H7 H 0.4052 1.3042 0.8929 0.034 Uiso 1 1 calc R . .
C8 C 0.5535(4) 1.2876(4) 0.8467(3) 0.0267(12) Uani 1 1 d . . .
H8 H 0.5803 1.3550 0.8562 0.032 Uiso 1 1 calc R . .
C9 C 0.6081(4) 1.1973(4) 0.8090(3) 0.0216(11) Uani 1 1 d . . .
C10 C 0.7080(4) 1.1983(4) 0.7784(3) 0.0244(11) Uani 1 1 d . . .
C11 C 0.7521(4) 1.1165(4) 0.7195(3) 0.0247(11) Uani 1 1 d . . .
C12 C 0.8653(5) 1.1135(4) 0.7057(4) 0.0342(13) Uani 1 1 d . . .
H12 H 0.9214 1.1649 0.7323 0.041 Uiso 1 1 calc R . .
C13 C 0.8764(4) 1.0232(4) 0.6472(4) 0.0328(13) Uani 1 1 d . . .
H13 H 0.9406 1.0015 0.6245 0.039 Uiso 1 1 calc R . .
C14 C 0.7705(4) 0.9669(4) 0.6264(3) 0.0256(11) Uani 1 1 d . . .
C15 C 0.7477(4) 0.8635(4) 0.5754(3) 0.0233(11) Uani 1 1 d . . .
C16 C 0.6533(4) 0.8040(4) 0.5752(3) 0.0232(11) Uani 1 1 d . . .
C17 C 0.6418(4) 0.6931(4) 0.5455(3) 0.0273(12) Uani 1 1 d . . .
H17 H 0.6930 0.6494 0.5195 0.033 Uiso 1 1 calc R . .
C18 C 0.5451(4) 0.6640(4) 0.5618(3) 0.0256(11) Uani 1 1 d . . .
H18 H 0.5164 0.5966 0.5498 0.031 Uiso 1 1 calc R . .
C19 C 0.4924(4) 0.7579(4) 0.6021(3) 0.0225(11) Uani 1 1 d . . .
C20 C 0.3873(4) 0.7582(4) 0.6278(3) 0.0227(11) Uani 1 1 d . . .
C21 C 0.2575(4) 1.1455(4) 0.8810(3) 0.0230(11) Uani 1 1 d . . .
C22 C 0.2391(4) 1.1391(4) 0.9586(3) 0.0302(12) Uani 1 1 d . . .
H22 H 0.2841 1.1000 0.9850 0.036 Uiso 1 1 calc R . .
C23 C 0.1539(5) 1.1908(5) 0.9970(4) 0.0357(14) Uani 1 1 d . . .
H23 H 0.1424 1.1863 1.0491 0.043 Uiso 1 1 calc R . .
C24 C 0.0872(4) 1.2478(4) 0.9592(4) 0.0332(13) Uani 1 1 d . . .
H24 H 0.0304 1.2823 0.9856 0.040 Uiso 1 1 calc R . .
C25 C 0.1033(4) 1.2548(4) 0.8814(4) 0.0326(13) Uani 1 1 d . . .
H25 H 0.0574 1.2937 0.8554 0.039 Uiso 1 1 calc R . .
C26 C 0.1878(5) 1.2037(5) 0.8428(4) 0.0380(14) Uani 1 1 d . . .
H26 H 0.1984 1.2081 0.7904 0.046 Uiso 1 1 calc R . .
C27 C 0.7759(4) 1.2978(4) 0.8106(3) 0.0264(12) Uani 1 1 d . . .
C28 C 0.8069(4) 1.3458(4) 0.8968(3) 0.0303(12) Uani 1 1 d . . .
H28 H 0.7873 1.3141 0.9348 0.036 Uiso 1 1 calc R . .
C29 C 0.8663(5) 1.4400(4) 0.9264(4) 0.0370(14) Uani 1 1 d . . .
H29 H 0.8849 1.4718 0.9843 0.044 Uiso 1 1 calc R . .
C30 C 0.8985(5) 1.4877(4) 0.8715(4) 0.0382(14) Uani 1 1 d . . .
H30 H 0.9386 1.5512 0.8918 0.046 Uiso 1 1 calc R . .
C31 C 0.8706(5) 1.4400(4) 0.7863(4) 0.0362(14) Uani 1 1 d . . .
H31 H 0.8924 1.4716 0.7489 0.043 Uiso 1 1 calc R . .
C32 C 0.8106(4) 1.3462(4) 0.7552(3) 0.0292(12) Uani 1 1 d . . .
H32 H 0.7932 1.3148 0.6973 0.035 Uiso 1 1 calc R . .
C33 C 0.8330(4) 0.8130(4) 0.5235(3) 0.0278(12) Uani 1 1 d . . .
C34 C 0.9306(5) 0.7811(5) 0.5555(4) 0.0452(17) Uani 1 1 d . . .
H34 H 0.9463 0.7910 0.6131 0.054 Uiso 1 1 calc R . .
C35 C 1.0061(5) 0.7351(5) 0.5049(4) 0.0458(17) Uani 1 1 d . . .
H35 H 1.0716 0.7138 0.5287 0.055 Uiso 1 1 calc R . .
C36 C 0.9870(6) 0.7202(6) 0.4221(4) 0.0543(19) Uani 1 1 d . . .
H36 H 1.0415 0.6944 0.3891 0.065 Uiso 1 1 calc R . .
C37 C 0.8867(9) 0.7433(10) 0.3862(5) 0.128(5) Uani 1 1 d . . .
H37 H 0.8693 0.7260 0.3278 0.153 Uiso 1 1 calc R . .
C38 C 0.8114(7) 0.7924(9) 0.4368(5) 0.105(4) Uani 1 1 d . . .
H38 H 0.7452 0.8119 0.4124 0.126 Uiso 1 1 calc R . .
C39 C 0.3091(4) 0.6671(4) 0.5807(3) 0.0260(12) Uani 1 1 d . . .
C40 C 0.2971(4) 0.6323(4) 0.4918(3) 0.0278(12) Uani 1 1 d . . .
H40 H 0.3386 0.6653 0.4642 0.033 Uiso 1 1 calc R . .
C41 C 0.2238(4) 0.5490(4) 0.4453(4) 0.0328(13) Uani 1 1 d . . .
H41 H 0.2177 0.5251 0.3869 0.039 Uiso 1 1 calc R . .
C42 C 0.1595(5) 0.5015(4) 0.4865(4) 0.0377(15) Uani 1 1 d . . .
H42 H 0.1086 0.4471 0.4554 0.045 Uiso 1 1 calc R . .
C43 C 0.1709(4) 0.5349(4) 0.5731(4) 0.0357(14) Uani 1 1 d . . .
H43 H 0.1287 0.5023 0.6006 0.043 Uiso 1 1 calc R . .
C44 C 0.2456(4) 0.6174(4) 0.6196(4) 0.0308(12) Uani 1 1 d . . .
H44 H 0.2528 0.6393 0.6781 0.037 Uiso 1 1 calc R . .
C45 C 0.5179(4) 0.9303(4) 0.7883(3) 0.0207(10) Uani 1 1 d . . .
C46 C 0.5814(4) 1.0180(4) 0.8174(3) 0.0216(11) Uani 1 1 d . . .
C47 C 0.5487(4) 0.8349(4) 0.8108(3) 0.0250(11) Uani 1 1 d . . .
C48 C 0.6393(5) 0.7807(4) 0.7884(3) 0.0320(13) Uani 1 1 d . . .
H48 H 0.6841 0.8011 0.7552 0.038 Uiso 1 1 calc R . .
C49 C 0.6647(6) 0.6965(5) 0.8145(4) 0.0503(18) Uani 1 1 d . . .
H49 H 0.7259 0.6597 0.7984 0.060 Uiso 1 1 calc R . .
C51 C 0.5072(5) 0.7186(4) 0.8863(3) 0.0571(19) Uani 1 1 d . . .
H51 H 0.4623 0.6976 0.9190 0.068 Uiso 1 1 calc R . .
C50 C 0.5990(5) 0.6660(4) 0.8650(3) 0.057(2) Uani 1 1 d R . .
H50 H 0.6174 0.6102 0.8840 0.069 Uiso 1 1 d R . .
C52 C 0.4807(5) 0.8026(5) 0.8596(4) 0.0351(13) Uani 1 1 d . . .
H52 H 0.4178 0.8378 0.8739 0.042 Uiso 1 1 calc R . .
C53 C 0.6863(4) 1.0374(4) 0.8787(3) 0.0202(10) Uani 1 1 d . . .
C54 C 0.6827(5) 1.1034(4) 0.9606(3) 0.0290(12) Uani 1 1 d . . .
H54 H 0.6155 1.1293 0.9751 0.035 Uiso 1 1 calc R . .
C55 C 0.7775(5) 1.1297(4) 1.0190(3) 0.0347(13) Uani 1 1 d . . .
H55 H 0.7737 1.1722 1.0733 0.042 Uiso 1 1 calc R . .
C56 C 0.8776(5) 1.0945(4) 0.9986(4) 0.0367(14) Uani 1 1 d . . .
H56 H 0.9418 1.1142 1.0384 0.044 Uiso 1 1 calc R . .
C57 C 0.8831(5) 1.0293(5) 0.9183(4) 0.0376(14) Uani 1 1 d . . .
H57 H 0.9511 1.0047 0.9045 0.045 Uiso 1 1 calc R . .
C58 C 0.7878(4) 1.0004(4) 0.8583(3) 0.0278(12) Uani 1 1 d . . .
H58 H 0.7919 0.9564 0.8046 0.033 Uiso 1 1 calc R . .
C59 C 0.3714(6) 0.9636(5) 0.5609(4) 0.0402(15) Uani 1 1 d . . .
C60 C 0.5029(5) 1.1368(6) 0.6134(4) 0.0400(15) Uani 1 1 d . . .
C61 C 0.2717(13) 0.5002(14) 0.7993(9) 0.180(8) Uani 1 1 d . . .
H61A H 0.2201 0.4421 0.7673 0.216 Uiso 1 1 calc R . .
H61B H 0.2507 0.5581 0.7796 0.216 Uiso 1 1 calc R . .
C62 C 0.2591(14) 0.5250(11) 0.8827(8) 0.186(8) Uani 1 1 d . . .
H62A H 0.3269 0.5143 0.9151 0.280 Uiso 1 1 calc R . .
H62B H 0.1995 0.4820 0.8884 0.280 Uiso 1 1 calc R . .
H62C H 0.2421 0.5961 0.9030 0.280 Uiso 1 1 calc R . .
C63 C 0.3996(16) 0.4452(17) 0.7089(8) 0.317(19) Uani 1 1 d . . .
H63A H 0.3645 0.4898 0.6789 0.380 Uiso 1 1 calc R . .
H63B H 0.3631 0.3770 0.6821 0.380 Uiso 1 1 calc R . .
C64 C 0.5171(13) 0.4380(8) 0.6926(7) 0.139(6) Uani 1 1 d . . .
H64A H 0.5667 0.4683 0.7445 0.209 Uiso 1 1 calc R . .
H64B H 0.5280 0.4743 0.6534 0.209 Uiso 1 1 calc R . .
H64C H 0.5322 0.3669 0.6692 0.209 Uiso 1 1 calc R . .
Cl1 Cl 0.98729(17) 0.71555(12) 0.76940(11) 0.0596(5) Uani 1 1 d . . .
N1 N 0.4052(3) 0.9272(3) 0.7463(2) 0.0194(9) Uani 1 1 d . . .
N2 N 0.5383(3) 1.1127(3) 0.8062(2) 0.0201(9) Uani 1 1 d . . .
N3 N 0.6956(3) 1.0259(3) 0.6696(3) 0.0236(9) Uani 1 1 d . . .
N4 N 0.5609(3) 0.8405(3) 0.6096(2) 0.0209(9) Uani 1 1 d . . .
O2 O 0.9726(5) 0.7028(4) 0.8452(3) 0.0693(15) Uani 1 1 d . . .
O3 O 0.9866(5) 0.8195(4) 0.7710(3) 0.0689(15) Uani 1 1 d . . .
O4 O 1.0855(13) 0.6835(8) 0.7490(11) 0.293(10) Uani 1 1 d . . .
O5 O 0.9106(13) 0.6551(8) 0.7086(4) 0.262(9) Uani 1 1 d . . .
O6 O 0.3757(8) 0.4757(6) 0.7817(5) 0.114(3) Uani 1 1 d . . .
O1A O 0.2866(6) 0.9601(6) 0.5397(5) 0.051(3) Uani 0.587(12) 1 d P . .
O1B O 0.4800(11) 1.2003(10) 0.6046(8) 0.064(5) Uani 0.413(12) 1 d P . .
Pd1 Pd 0.52668(3) 0.99359(3) 0.61644(3) 0.02305(13) Uani 1 1 d . . .
H59A H 0.3386 1.0264 0.5575 0.028 Uiso 0.413(12) 1 d PR . .
H59B H 0.3679 0.9164 0.5049 0.028 Uiso 0.413(12) 1 d PR . .
H59C H 0.3294 0.9332 0.5927 0.028 Uiso 0.413(12) 1 d PR . .
H60A H 0.4578 1.1700 0.6549 0.028 Uiso 0.587(12) 1 d PR . .
H60B H 0.5742 1.1749 0.6261 0.028 Uiso 0.587(12) 1 d PR . .
H60C H 0.4673 1.1348 0.5586 0.028 Uiso 0.587(12) 1 d PR . .
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 C20 1.411(6) . ?
C1 N1 1.411(6) . ?
C1 C2 1.411(7) . ?
C2 C3 1.354(7) . ?
C3 C4 1.411(7) . ?
C4 N1 1.393(6) . ?
C4 C5 1.399(7) . ?
C5 C6 1.392(7) . ?
C5 C21 1.486(6) . ?
C6 N2 1.395(6) . ?
C6 C7 1.406(7) . ?
C7 C8 1.363(7) . ?
C8 C9 1.423(7) . ?
C9 C10 1.387(7) . ?
C9 N2 1.409(6) . ?
C10 C11 1.418(7) . ?
C10 C27 1.486(7) . ?
C11 N3 1.373(6) . ?
C11 C12 1.428(7) . ?
C12 C13 1.345(7) . ?
C13 C14 1.432(7) . ?
C14 N3 1.364(6) . ?
C14 C15 1.408(7) . ?
C15 C16 1.397(7) . ?
C15 C33 1.493(6) . ?
C16 N4 1.369(6) . ?
C16 C17 1.439(7) . ?
C17 C18 1.327(7) . ?
C18 C19 1.459(7) . ?
C19 N4 1.356(6) . ?
C19 C20 1.406(7) . ?
C20 C39 1.493(7) . ?
C21 C22 1.387(7) . ?
C21 C26 1.392(8) . ?
C22 C23 1.387(7) . ?
C23 C24 1.356(8) . ?
C24 C25 1.384(8) . ?
C25 C26 1.379(7) . ?
C27 C28 1.393(7) . ?
C27 C32 1.403(8) . ?
C28 C29 1.379(8) . ?
C29 C30 1.380(9) . ?
C30 C31 1.372(8) . ?
C31 C32 1.379(8) . ?
C33 C34 1.364(7) . ?
C33 C38 1.385(9) . ?
C34 C35 1.370(8) . ?
C35 C36 1.333(9) . ?
C36 C37 1.367(10) . ?
C37 C38 1.381(10) . ?
C39 C44 1.375(8) . ?
C39 C40 1.411(7) . ?
C40 C41 1.389(8) . ?
C41 C42 1.389(9) . ?
C42 C43 1.376(8) . ?
C43 C44 1.391(8) . ?
C45 C46 1.334(7) . ?
C45 N1 1.443(6) . ?
C45 C47 1.500(7) . ?
C46 N2 1.455(6) . ?
C46 C53 1.487(6) . ?
C47 C48 1.369(7) . ?
C47 C52 1.400(8) . ?
C48 C49 1.375(8) . ?
C49 C50 1.392(9) . ?
C51 C50 1.3672 . ?
C51 C52 1.380(7) . ?
C53 C58 1.388(7) . ?
C53 C54 1.405(7) . ?
C54 C55 1.370(7) . ?
C55 C56 1.366(8) . ?
C56 C57 1.386(8) . ?
C57 C58 1.389(7) . ?
C59 O1A 1.037(8) . ?
C59 Pd1 1.961(7) . ?
C60 O1B 0.961(11) . ?
C60 Pd1 1.994(8) . ?
C61 O6 1.363(14) . ?
C61 C62 1.374(16) . ?
C63 O6 1.248(14) . ?
C63 C64 1.49(2) . ?
Cl1 O4 1.333(9) . ?
Cl1 O5 1.338(8) . ?
Cl1 O2 1.377(5) . ?
Cl1 O3 1.410(5) . ?
N3 Pd1 2.103(4) . ?
N4 Pd1 2.106(4) . ?
