#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:27:53 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178391 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/13/4021315.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_4021315
loop_
_publ_author_name
'Xin Zhou'
'Zhiping Li'
'Hui Wang'
'Masanori Kitamura'
'Ken-ichiro Kanno'
'Kiyohiko Nakajima'
'Tamotsu Takahashi'
_publ_section_title
;
 Novel Synthetic Route to Octasubstituted Naphthalenes
 from Four Alkynes and One Olefin Unit via
 Zirconacyclopentadienes and 1,2-Diiodo-3,4,5,6-tetraalkylbenzene
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4559
_journal_page_last               4562
_journal_paper_doi               10.1021/jo0497297
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C42 H40 '
_chemical_formula_sum            'C42 H40'
_chemical_formula_weight         544.78
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.244(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.368(2)
_cell_length_b                   18.072(2)
_cell_length_c                   12.858(2)
_cell_measurement_temperature    298.2
_cell_volume                     3221.3(7)
_exptl_crystal_density_diffrn    1.123
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               4021315
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,-z
-x,-y,-z
1/2+x,1/2-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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C(1) C 0.7979(2) 0.0506(1) 0.2617(2) 0.0587(7) Uani 1.00 d . . .
C(2) C 0.7633(2) 0.0436(2) 0.3571(2) 0.0712(8) Uani 1.00 d . . .
C(3) C 0.7125(2) -0.0190(2) 0.3702(2) 0.083(1) Uani 1.00 d . . .
C(4) C 0.6995(2) -0.0787(2) 0.2943(2) 0.0746(9) Uani 1.00 d . . .
C(5) C 0.7206(2) -0.0686(2) 0.1960(2) 0.0623(7) Uani 1.00 d . . .
C(6) C 0.7604(2) 0.0013(1) 0.1735(2) 0.0563(7) Uani 1.00 d . . .
C(7) C 0.7680(2) 0.0227(1) 0.0683(2) 0.0535(6) Uani 1.00 d . . .
C(8) C 0.8277(2) 0.0803(1) 0.0563(2) 0.0540(6) Uani 1.00 d . . .
C(9) C 0.8837(2) 0.1183(1) 0.1494(2) 0.0546(7) Uani 1.00 d . . .
C(10) C 0.8679(2) 0.1052(1) 0.2494(2) 0.0563(7) Uani 1.00 d . . .
C(11) C 0.7693(2) 0.1077(2) 0.4347(2) 0.090(1) Uani 1.00 d . . .
C(12) C 0.7070(3) 0.1710(3) 0.3858(4) 0.135(2) Uani 1.00 d . . .
C(13) C 0.6731(5) -0.0280(3) 0.4694(4) 0.137(2) Uani 1.00 d . . .
C(14) C 0.7322(8) -0.0515(6) 0.5600(6) 0.167(4) Uani 0.56 d P . .
C(15) C 0.6624(3) -0.1527(2) 0.3217(3) 0.100(1) Uani 1.00 d . . .
C(16) C 0.5540(3) -0.1650(2) 0.2706(5) 0.136(2) Uani 1.00 d . . .
C(17) C 0.7176(2) -0.1336(2) 0.1212(2) 0.0699(8) Uani 1.00 d . . .
C(18) C 0.8168(3) -0.1621(2) 0.1248(3) 0.091(1) Uani 1.00 d . . .
C(19) C 0.7020(2) -0.0092(1) -0.0317(2) 0.0550(7) Uani 1.00 d . . .
C(20) C 0.6041(2) 0.0062(2) -0.0540(2) 0.0668(8) Uani 1.00 d . . .
C(21) C 0.5408(2) -0.0195(2) -0.1480(2) 0.0834(10) Uani 1.00 d . . .
C(22) C 0.5746(3) -0.0604(2) -0.2191(2) 0.092(1) Uani 1.00 d . . .
C(23) C 0.6713(3) -0.0760(2) -0.1982(2) 0.087(1) Uani 1.00 d . . .
C(24) C 0.7349(2) -0.0498(2) -0.1056(2) 0.0677(8) Uani 1.00 d . . .
C(25) C 0.8351(2) 0.1018(1) -0.0527(2) 0.0641(7) Uani 1.00 d . . .
C(26) C 0.7574(2) 0.1361(2) -0.1256(2) 0.0849(10) Uani 1.00 d . . .
C(27) C 0.7625(4) 0.1527(2) -0.2287(3) 0.124(2) Uani 1.00 d . . .
C(28) C 0.8429(5) 0.1353(3) -0.2606(3) 0.149(2) Uani 1.00 d . . .
C(29) C 0.9196(4) 0.1029(3) -0.1916(3) 0.134(2) Uani 1.00 d . . .
C(30) C 0.9168(2) 0.0845(2) -0.0848(2) 0.092(1) Uani 1.00 d . . .
C(31) C 0.9580(2) 0.1729(1) 0.1356(2) 0.0561(7) Uani 1.00 d . . .
C(32) C 0.9311(2) 0.2399(2) 0.0844(2) 0.0698(8) Uani 1.00 d . . .
C(33) C 0.9993(2) 0.2899(2) 0.0697(2) 0.0804(10) Uani 1.00 d . . .
C(34) C 1.0951(2) 0.2741(2) 0.1051(3) 0.087(1) Uani 1.00 d . . .
C(35) C 1.1227(2) 0.2082(2) 0.1550(3) 0.088(1) Uani 1.00 d . . .
C(36) C 1.0551(2) 0.1575(2) 0.1713(2) 0.0711(8) Uani 1.00 d . . .
C(37) C 0.9326(2) 0.1420(2) 0.3463(2) 0.0635(7) Uani 1.00 d . . .
C(38) C 0.9324(2) 0.2178(2) 0.3614(2) 0.0794(10) Uani 1.00 d . . .
C(39) C 0.9905(3) 0.2491(2) 0.4540(3) 0.098(1) Uani 1.00 d . . .
C(40) C 1.0504(3) 0.2052(3) 0.5300(3) 0.110(1) Uani 1.00 d . . .
C(41) C 1.0534(3) 0.1307(3) 0.5144(3) 0.101(1) Uani 1.00 d . . .
C(42) C 0.9953(2) 0.0991(2) 0.4228(2) 0.0783(9) Uani 1.00 d . . .
C(43) C 0.5964(9) 0.0038(9) 0.4754(8) 0.157(5) Uani 0.44 d P . .
H(1) H 0.7497 0.0908 0.4957 0.1085 Uiso 1.00 calc . . .
H(2) H 0.8343 0.1243 0.4569 0.1085 Uiso 1.00 calc . . .
H(3) H 0.7132 0.2095 0.4374 0.1620 Uiso 1.00 calc . . .
H(4) H 0.7263 0.1887 0.3251 0.1620 Uiso 1.00 calc . . .
H(5) H 0.6417 0.1551 0.3636 0.1620 Uiso 1.00 calc . . .
H(6) H 0.6970 -0.1908 0.2972 0.1202 Uiso 1.00 calc . . .
H(7) H 0.6739 -0.1558 0.3978 0.1202 Uiso 1.00 calc . . .
H(8) H 0.5181 -0.1280 0.2956 0.1629 Uiso 1.00 calc . . .
H(9) H 0.5412 -0.1621 0.1944 0.1629 Uiso 1.00 calc . . .
H(10) H 0.5359 -0.2124 0.2904 0.1629 Uiso 1.00 calc . . .
H(11) H 0.6814 -0.1723 0.1417 0.0839 Uiso 1.00 calc . . .
H(12) H 0.6870 -0.1185 0.0496 0.0839 Uiso 1.00 calc . . .
H(13) H 0.8484 -0.1768 0.1964 0.1086 Uiso 1.00 calc . . .
H(14) H 0.8115 -0.2034 0.0780 0.1086 Uiso 1.00 calc . . .
H(15) H 0.8531 -0.1242 0.1025 0.1086 Uiso 1.00 calc . . .
H(16) H 0.5802 0.0345 -0.0044 0.0801 Uiso 1.00 calc . . .
H(17) H 0.4740 -0.0085 -0.1627 0.1001 Uiso 1.00 calc . . .
H(18) H 0.5312 -0.0781 -0.2833 0.1105 Uiso 1.00 calc . . .
H(19) H 0.6945 -0.1049 -0.2478 0.1042 Uiso 1.00 calc . . .
H(20) H 0.8018 -0.0599 -0.0926 0.0812 Uiso 1.00 calc . . .
H(21) H 0.7008 0.1480 -0.1039 0.1018 Uiso 1.00 calc . . .
H(22) H 0.7097 0.1763 -0.2775 0.1487 Uiso 1.00 calc . . .
H(23) H 0.8452 0.1461 -0.3322 0.1785 Uiso 1.00 calc . . .
H(24) H 0.9758 0.0923 -0.2146 0.1606 Uiso 1.00 calc . . .
H(25) H 0.9701 0.0609 -0.0367 0.1107 Uiso 1.00 calc . . .
H(26) H 0.8646 0.2518 0.0589 0.0838 Uiso 1.00 calc . . .
H(27) H 0.9793 0.3356 0.0346 0.0965 Uiso 1.00 calc . . .
H(28) H 1.1420 0.3085 0.0952 0.1039 Uiso 1.00 calc . . .
H(29) H 1.1894 0.1966 0.1791 0.1059 Uiso 1.00 calc . . .
H(30) H 1.0759 0.1121 0.2072 0.0854 Uiso 1.00 calc . . .
H(31) H 0.8922 0.2484 0.3080 0.0952 Uiso 1.00 calc . . .
H(32) H 0.9890 0.3010 0.4650 0.1179 Uiso 1.00 calc . . .
H(33) H 1.0900 0.2268 0.5938 0.1326 Uiso 1.00 calc . . .
H(34) H 1.0956 0.1006 0.5668 0.1210 Uiso 1.00 calc . . .
H(35) H 0.9982 0.0473 0.4120 0.0939 Uiso 1.00 calc . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C(1) C(2) 1.445(3) . . yes
C(1) C(6) 1.433(3) . . yes
C(1) C(10) 1.447(4) . . yes
C(2) C(3) 1.381(4) . . yes
C(2) C(11) 1.515(4) . . yes
C(3) C(4) 1.433(4) . . yes
C(3) C(13) 1.534(5) . . yes
C(4) C(5) 1.387(4) . . yes
C(4) C(15) 1.516(4) . . yes
C(5) C(6) 1.446(4) . . yes
C(5) C(17) 1.511(4) . . yes
C(6) C(7) 1.439(3) . . yes
C(7) C(8) 1.383(3) . . yes
C(7) C(19) 1.497(3) . . yes
C(8) C(9) 1.430(3) . . yes
C(8) C(25) 1.485(3) . . yes
C(9) C(10) 1.384(3) . . yes
C(9) C(31) 1.497(3) . . yes
C(10) C(37) 1.500(3) . . yes
C(11) C(12) 1.486(5) . . yes
C(13) C(14) 1.319(9) . . yes
C(13) C(43) 1.26(1) . . yes
C(15) C(16) 1.538(6) . . yes
C(17) C(18) 1.505(4) . . yes
C(19) C(20) 1.388(3) . . yes
C(19) C(24) 1.379(4) . . yes
C(20) C(21) 1.387(4) . . yes
C(21) C(22) 1.360(5) . . yes
C(22) C(23) 1.374(5) . . yes
C(23) C(24) 1.380(4) . . yes
C(25) C(26) 1.399(4) . . yes
C(25) C(30) 1.379(4) . . yes
C(26) C(27) 1.380(5) . . yes
C(27) C(28) 1.360(7) . . yes
C(28) C(29) 1.354(8) . . yes
C(29) C(30) 1.423(5) . . yes
C(31) C(32) 1.385(4) . . yes
C(31) C(36) 1.377(3) . . yes
C(32) C(33) 1.382(4) . . yes
C(33) C(34) 1.362(4) . . yes
C(34) C(35) 1.362(5) . . yes
C(35) C(36) 1.391(4) . . yes
C(37) C(38) 1.382(4) . . yes
C(37) C(42) 1.383(4) . . yes
C(38) C(39) 1.383(4) . . yes
C(39) C(40) 1.373(6) . . yes
C(40) C(41) 1.363(6) . . yes
C(41) C(42) 1.376(4) . . yes
