#------------------------------------------------------------------------------
#$Date: 2019-10-02 09:32:30 +0300 (Wed, 02 Oct 2019) $
#$Revision: 219000 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/01/4100127.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_4100127
loop_
_publ_author_name
'Akiba, Kin-ya'
'Moriyama, Yuji'
'Mizozoe, Mitsuhiro'
'Inohara, Hideki'
'Nishii, Takako'
'Yamamoto, Yohsuke'
'Minoura, Mao'
'Hashizume, Daisuke'
'Iwasaki, Fujiko'
'Takagi, Nozomi'
'Ishimura, Kazuya'
'Nagase, Shigeru'
_publ_section_title
;
 Synthesis and Characterization of Stable Hypervalent Carbon Compounds
 (10-C-5) Bearing a 2,6-Bis(p-substituted phenyloxymethyl)benzene Ligand
;
_journal_coden_ASTM              JACSAT
_journal_issue                   16
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5893
_journal_page_last               5901
_journal_paper_doi               10.1021/ja043802t
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'C35 H29 O7 Cl1'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                101.128(9)
_cell_angle_beta                 102.83(1)
_cell_angle_gamma                102.734(5)
_cell_formula_units_Z            2
_cell_length_a                   11.335(2)
_cell_length_b                   11.064(2)
_cell_length_c                   13.066(1)
_cell_measurement_temperature    200
_cell_volume                     1507.1(4)
_exptl_crystal_density_diffrn    1.316
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-02
;
_cod_database_code               4100127
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_calc_flag
Cl(1) Cl 1.1798(1) 0.1805(1) 0.8329(1) 0.0443(4) Uani 1.00 d
O(1) O 0.5045(4) 0.1122(4) 0.6345(4) 0.057(1) Uani 1.00 d
O(2) O 1.0174(4) 0.5628(4) 0.8073(5) 0.067(2) Uani 1.00 d
O(3) O 0.8578(4) -0.0263(4) 0.6110(4) 0.051(1) Uani 1.00 d
O(4) O 1.1957(5) 0.0554(4) 0.8257(4) 0.075(2) Uani 1.00 d
O(5) O 1.3010(4) 0.2722(5) 0.8604(5) 0.071(2) Uani 1.00 d
O(6) O 1.1181(4) 0.2129(4) 0.9149(4) 0.063(2) Uani 1.00 d
O(7) O 1.1068(5) 0.1865(5) 0.7298(4) 0.066(1) Uani 1.00 d
C(1) C 0.7542(5) 0.2889(5) 0.7799(4) 0.041(1) Uani 1.00 d
C(2) C 0.6351(5) 0.2710(5) 0.8015(4) 0.042(1) Uani 1.00 d
C(3) C 0.6105(6) 0.3718(6) 0.8689(5) 0.052(2) Uani 1.00 d
C(4) C 0.7004(7) 0.4888(6) 0.9140(6) 0.060(2) Uani 1.00 d
C(5) C 0.8161(6) 0.5069(5) 0.8942(5) 0.055(2) Uani 1.00 d
C(6) C 0.8453(5) 0.4092(5) 0.8255(5) 0.044(1) Uani 1.00 d
C(7) C 0.5309(6) 0.1460(6) 0.7490(6) 0.053(2) Uani 1.00 d
C(8) C 0.4550(6) 0.1910(5) 0.5777(5) 0.053(2) Uani 1.00 d
C(9) C 0.4670(8) 0.1766(7) 0.4725(7) 0.070(2) Uani 1.00 d
C(10) C 0.4238(9) 0.2510(8) 0.4112(7) 0.084(3) Uani 1.00 d
C(11) C 0.3614(10) 0.3433(7) 0.4520(8) 0.089(3) Uani 1.00 d
C(12) C 0.3453(10) 0.3501(8) 0.5527(8) 0.094(3) Uani 1.00 d
C(13) C 0.3946(8) 0.2775(7) 0.6181(7) 0.073(2) Uani 1.00 d
C(14) C 0.320(1) 0.4312(10) 0.381(1) 0.133(5) Uani 1.00 d
C(15) C 0.9763(6) 0.4318(5) 0.8109(5) 0.054(2) Uani 1.00 d
C(16) C 1.1439(5) 0.6134(5) 0.8232(5) 0.045(1) Uani 1.00 d
C(17) C 1.2272(6) 0.5433(6) 0.8136(6) 0.059(2) Uani 1.00 d
C(18) C 1.3563(6) 0.6069(7) 0.8340(6) 0.062(2) Uani 1.00 d
C(19) C 1.3999(6) 0.7377(6) 0.8663(5) 0.053(2) Uani 1.00 d
C(20) C 1.3110(7) 0.8061(6) 0.8729(6) 0.061(2) Uani 1.00 d
C(21) C 1.1860(5) 0.7465(5) 0.8526(6) 0.053(2) Uani 1.00 d
C(22) C 1.5351(8) 0.8045(8) 0.8924(8) 0.085(3) Uani 1.00 d
C(23) C 0.7882(5) 0.1801(4) 0.7181(5) 0.039(1) Uani 1.00 d
C(24) C 0.7965(5) 0.1687(5) 0.6122(5) 0.046(2) Uani 1.00 d
C(25) C 0.7723(8) 0.2601(7) 0.5512(6) 0.065(2) Uani 1.00 d
C(26) C 0.7867(10) 0.2452(9) 0.4513(7) 0.085(3) Uani 1.00 d
C(27) C 0.8127(8) 0.1348(8) 0.3982(7) 0.077(3) Uani 1.00 d
C(28) C 0.8356(7) 0.0449(7) 0.4523(6) 0.063(2) Uani 1.00 d
C(29) C 0.8313(6) 0.0634(5) 0.5595(5) 0.048(2) Uani 1.00 d
C(30) C 0.8530(5) -0.0170(5) 0.7133(5) 0.042(1) Uani 1.00 d
C(31) C 0.8810(6) -0.1141(5) 0.7599(6) 0.055(2) Uani 1.00 d
C(32) C 0.8734(6) -0.1122(6) 0.8611(6) 0.059(2) Uani 1.00 d
C(33) C 0.8394(6) -0.0102(6) 0.9233(6) 0.054(2) Uani 1.00 d
C(34) C 0.8111(5) 0.0840(6) 0.8773(5) 0.048(2) Uani 1.00 d
C(35) C 0.8163(5) 0.0847(5) 0.7705(5) 0.042(1) Uani 1.00 d
H(1) H 0.5294 0.3607 0.8831 0.0647 Uiso 1.00 calc
H(2) H 0.6843 0.5559 0.9619 0.0692 Uiso 1.00 calc
H(3) H 0.8784 0.5876 0.9285 0.0646 Uiso 1.00 calc
H(4) H 0.4565 0.1533 0.7677 0.0628 Uiso 1.00 calc
H(5) H 0.5580 0.0790 0.7756 0.0628 Uiso 1.00 calc
H(6) H 0.5037 0.1120 0.4456 0.0860 Uiso 1.00 calc
H(7) H 0.4342 0.2429 0.3384 0.1009 Uiso 1.00 calc
H(8) H 0.3013 0.4080 0.5783 0.1101 Uiso 1.00 calc
H(9) H 0.3860 0.2883 0.6911 0.0864 Uiso 1.00 calc
H(10) H 0.3902 0.4807 0.3601 0.1599 Uiso 1.00 calc
H(11) H 0.2602 0.3802 0.3094 0.1599 Uiso 1.00 calc
H(12) H 0.2805 0.4891 0.4116 0.1599 Uiso 1.00 calc
H(13) H 0.9773 0.3748 0.7460 0.0633 Uiso 1.00 calc
H(14) H 1.0330 0.4164 0.8711 0.0633 Uiso 1.00 calc
H(15) H 1.2000 0.4520 0.7906 0.0695 Uiso 1.00 calc
H(16) H 1.4147 0.5571 0.8287 0.0721 Uiso 1.00 calc
H(17) H 1.3380 0.8980 0.8923 0.0703 Uiso 1.00 calc
H(18) H 1.1270 0.7955 0.8567 0.0647 Uiso 1.00 calc
H(19) H 1.5839 0.7470 0.8835 0.0956 Uiso 1.00 calc
H(20) H 1.5477 0.8605 0.8433 0.0956 Uiso 1.00 calc
H(21) H 1.5652 0.8591 0.9643 0.0956 Uiso 1.00 calc
H(22) H 0.7514 0.3343 0.5838 0.0767 Uiso 1.00 calc
H(23) H 0.7731 0.3099 0.4136 0.0988 Uiso 1.00 calc
H(24) H 0.8204 0.1265 0.3249 0.0931 Uiso 1.00 calc
H(25) H 0.8493 -0.0340 0.4165 0.0781 Uiso 1.00 calc
H(26) H 0.9049 -0.1816 0.7203 0.0620 Uiso 1.00 calc
H(27) H 0.8914 -0.1809 0.8907 0.0686 Uiso 1.00 calc
H(28) H 0.8345 -0.0101 0.9966 0.0648 Uiso 1.00 calc
H(29) H 0.7886 0.1521 0.9190 0.0568 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
Cl(1) O(4) 1.423(4) 1_555 1_555 yes
Cl(1) O(5) 1.439(4) 1_555 1_555 yes
Cl(1) O(6) 1.435(4) 1_555 1_555 yes
Cl(1) O(7) 1.438(5) 1_555 1_555 yes
O(1) C(1) 3.030(7) 1_555 1_555 yes
O(1) C(2) 2.445(7) 1_555 1_555 yes
O(1) C(7) 1.416(8) 1_555 1_555 yes
O(1) C(8) 1.381(7) 1_555 1_555 yes
O(1) C(9) 2.341(10) 1_555 1_555 yes
O(1) C(13) 2.445(8) 1_555 1_555 yes
O(1) C(23) 3.026(7) 1_555 1_555 yes
O(2) C(5) 2.771(9) 1_555 1_555 yes
O(2) C(6) 2.377(7) 1_555 1_555 yes
O(2) C(15) 1.434(7) 1_555 1_555 yes
O(2) C(16) 1.373(7) 1_555 1_555 yes
O(2) C(17) 2.420(8) 1_555 1_555 yes
O(2) C(21) 2.336(7) 1_555 1_555 yes
O(3) O(7) 3.103(6) 1_555 1_555 yes
O(3) C(23) 2.801(6) 1_555 1_555 yes
O(3) C(24) 2.406(7) 1_555 1_555 yes
O(3) C(28) 2.339(9) 1_555 1_555 yes
O(3) C(29) 1.351(7) 1_555 1_555 yes
O(3) C(30) 1.335(7) 1_555 1_555 yes
O(3) C(31) 2.326(8) 1_555 1_555 yes
O(3) C(35) 2.404(7) 1_555 1_555 yes
O(4) O(5) 2.337(7) 1_555 1_555 yes
O(4) O(6) 2.349(6) 1_555 1_555 yes
O(4) O(7) 2.340(7) 1_555 1_555 yes
O(5) O(6) 2.339(6) 1_555 1_555 yes
O(5) O(7) 2.333(6) 1_555 1_555 yes
O(6) O(7) 2.351(7) 1_555 1_555 yes
O(7) C(30) 3.174(7) 1_555 1_555 yes
C(1) C(2) 1.419(7) 1_555 1_555 yes
C(1) C(3) 2.436(8) 1_555 1_555 yes
C(1) C(4) 2.812(8) 1_555 1_555 yes
C(1) C(5) 2.436(8) 1_555 1_555 yes
C(1) C(6) 1.416(7) 1_555 1_555 yes
C(1) C(7) 2.571(8) 1_555 1_555 yes
C(1) C(15) 2.558(8) 1_555 1_555 yes
C(1) C(23) 1.490(7) 1_555 1_555 yes
C(1) C(24) 2.535(8) 1_555 1_555 yes
C(1) C(25) 3.001(9) 1_555 1_555 yes
C(1) C(34) 2.928(8) 1_555 1_555 yes
C(1) C(35) 2.499(7) 1_555 1_555 yes
C(2) C(3) 1.401(8) 1_555 1_555 yes
C(2) C(4) 2.425(8) 1_555 1_555 yes
C(2) C(5) 2.793(8) 1_555 1_555 yes
C(2) C(6) 2.447(8) 1_555 1_555 yes
C(2) C(7) 1.527(7) 1_555 1_555 yes
C(2) C(8) 3.009(8) 1_555 1_555 yes
C(2) C(23) 2.529(7) 1_555 1_555 yes
C(3) C(4) 1.385(9) 1_555 1_555 yes
C(3) C(5) 2.388(9) 1_555 1_555 yes
C(3) C(6) 2.801(8) 1_555 1_555 yes
C(3) C(7) 2.525(9) 1_555 1_555 yes
C(4) C(5) 1.372(9) 1_555 1_555 yes
C(4) C(6) 2.429(8) 1_555 1_555 yes
C(5) C(6) 1.413(8) 1_555 1_555 yes
C(5) C(15) 2.523(9) 1_555 1_555 yes
C(6) C(15) 1.512(8) 1_555 1_555 yes
C(6) C(23) 2.513(7) 1_555 1_555 yes
C(7) C(8) 2.401(9) 1_555 1_555 yes
C(7) C(13) 2.865(10) 1_555 1_555 yes
C(7) C(23) 2.985(8) 1_555 1_555 yes
C(8) C(9) 1.39(1) 1_555 1_555 yes
C(8) C(10) 2.37(1) 1_555 1_555 yes
C(8) C(11) 2.78(1) 1_555 1_555 yes
C(8) C(12) 2.399(10) 1_555 1_555 yes
C(8) C(13) 1.384(10) 1_555 1_555 yes
C(9) C(10) 1.35(1) 1_555 1_555 yes
C(9) C(11) 2.44(1) 1_555 1_555 yes
C(9) C(12) 2.78(1) 1_555 1_555 yes
C(9) C(13) 2.41(1) 1_555 1_555 yes
C(10) C(11) 1.45(1) 1_555 1_555 yes
C(10) C(12) 2.41(1) 1_555 1_555 yes
C(10) C(13) 2.76(1) 1_555 1_555 yes
C(10) C(14) 2.58(1) 1_555 1_555 yes
C(11) C(12) 1.36(1) 1_555 1_555 yes
C(11) C(13) 2.40(1) 1_555 1_555 yes
C(11) C(14) 1.54(1) 1_555 1_555 yes
C(12) C(13) 1.39(1) 1_555 1_555 yes
C(12) C(14) 2.56(2) 1_555 1_555 yes
C(15) C(16) 2.394(8) 1_555 1_555 yes
C(15) C(17) 2.829(9) 1_555 1_555 yes
C(15) C(23) 2.950(7) 1_555 1_555 yes
C(16) C(17) 1.358(8) 1_555 1_555 yes
C(16) C(18) 2.398(9) 1_555 1_555 yes
C(16) C(19) 2.801(8) 1_555 1_555 yes
C(16) C(20) 2.386(8) 1_555 1_555 yes
C(16) C(21) 1.391(8) 1_555 1_555 yes
C(17) C(18) 1.417(9) 1_555 1_555 yes
C(17) C(19) 2.430(8) 1_555 1_555 yes
C(17) C(20) 2.746(8) 1_555 1_555 yes
C(17) C(21) 2.379(8) 1_555 1_555 yes
C(18) C(19) 1.368(9) 1_555 1_555 yes
C(18) C(20) 2.358(10) 1_555 1_555 yes
C(18) C(21) 2.748(9) 1_555 1_555 yes
C(18) C(22) 2.49(1) 1_555 1_555 yes
C(19) C(20) 1.395(10) 1_555 1_555 yes
C(19) C(21) 2.417(9) 1_555 1_555 yes
C(19) C(22) 1.477(10) 1_555 1_555 yes
C(20) C(21) 1.366(9) 1_555 1_555 yes
C(20) C(22) 2.50(1) 1_555 1_555 yes
C(23) C(24) 1.391(8) 1_555 1_555 yes
C(23) C(25) 2.492(9) 1_555 1_555 yes
C(23) C(29) 2.427(8) 1_555 1_555 yes
C(23) C(30) 2.443(7) 1_555 1_555 yes
C(23) C(34) 2.503(8) 1_555 1_555 yes
C(23) C(35) 1.419(8) 1_555 1_555 yes
C(24) C(25) 1.437(9) 1_555 1_555 yes
C(24) C(26) 2.402(10) 1_555 1_555 yes
C(24) C(27) 2.80(1) 1_555 1_555 yes
C(24) C(28) 2.452(9) 1_555 1_555 yes
C(24) C(29) 1.414(8) 1_555 1_555 yes
C(24) C(30) 2.762(8) 1_555 1_555 yes
C(24) C(35) 2.413(8) 1_555 1_555 yes
C(25) C(26) 1.34(1) 1_555 1_555 yes
C(25) C(27) 2.40(1) 1_555 1_555 yes
C(25) C(28) 2.799(9) 1_555 1_555 yes
C(25) C(29) 2.428(9) 1_555 1_555 yes
C(26) C(27) 1.41(1) 1_555 1_555 yes
C(26) C(28) 2.40(1) 1_555 1_555 yes
C(26) C(29) 2.74(1) 1_555 1_555 yes
C(27) C(28) 1.36(1) 1_555 1_555 yes
C(27) C(29) 2.37(1) 1_555 1_555 yes
C(28) C(29) 1.390(10) 1_555 1_555 yes
C(29) C(30) 2.335(8) 1_555 1_555 yes
C(29) C(35) 2.767(8) 1_555 1_555 yes
C(30) C(31) 1.394(8) 1_555 1_555 yes
C(30) C(32) 2.365(9) 1_555 1_555 yes
C(30) C(33) 2.770(9) 1_555 1_555 yes
C(30) C(34) 2.415(8) 1_555 1_555 yes
C(30) C(35) 1.420(7) 1_555 1_555 yes
C(31) C(32) 1.342(10) 1_555 1_555 yes
C(31) C(33) 2.42(1) 1_555 1_555 yes
C(31) C(34) 2.792(9) 1_555 1_555 yes
C(31) C(35) 2.456(8) 1_555 1_555 yes
C(32) C(33) 1.435(10) 1_555 1_555 yes
C(32) C(34) 2.413(9) 1_555 1_555 yes
C(32) C(35) 2.801(8) 1_555 1_555 yes
C(33) C(34) 1.361(8) 1_555 1_555 yes
C(33) C(35) 2.419(8) 1_555 1_555 yes
C(34) C(35) 1.412(8) 1_555 1_555 yes
