#------------------------------------------------------------------------------
#$Date: 2022-09-15 14:30:03 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277873 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/09/7100969.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_7100969
loop_
_publ_author_name
'Masakatsu Matsumoto'
'Koji Hamaoka'
'Yuji Takashima'
'Mizuki Yokokawa'
'Kazutaka Yamada'
'Nobuko Watanabe'
'Hisako K. Ijuin'
_publ_section_title
;
Chemiluminescence in Molecular Recognition:
Base-induced Decomposition of Optically Active Dioxetanes Bearing a
Bisnaphthol Moiety with a Complex of Optically Active Crown Ether /
Potassium t-Butoxide
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b414001j
_journal_year                    2005
_chemical_formula_moiety         'C42 H46 O8 S'
_chemical_formula_sum            'C42 H46 O8 S'
_chemical_formula_weight         710.88
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                99.78(4)
_cell_angle_beta                 98.06(4)
_cell_angle_gamma                99.60(4)
_cell_formula_units_Z            1
_cell_length_a                   8.804(9)
_cell_length_b                   10.30(2)
_cell_length_c                   11.281(10)
_cell_measurement_temperature    213.1
_cell_volume                     978.5(22)
_exptl_crystal_density_diffrn    1.206
_cod_database_code               7100969
loop_
_symmetry_equiv_pos_as_xyz
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
S(1) S 0.51036(10) 0.38349(9) 0.60336(9) 0.0303(1) Uani 1.00 1 d . . .
O(1) O 0.1538(3) 0.5170(3) 0.1606(2) 0.0615(7) Uani 1.00 1 d . . .
O(2) O 0.3294(3) 0.5173(3) 0.0361(2) 0.0534(6) Uani 1.00 1 d . . .
O(3) O 0.2524(2) 0.6017(2) 0.3952(2) 0.0380(5) Uani 1.00 1 d . . .
O(4) O 0.4932(3) 1.0755(2) 1.0020(2) 0.0449(5) Uani 1.00 1 d . . .
O(5) O 0.4181(2) 0.3570(2) 0.4841(2) 0.0459(6) Uani 1.00 1 d . . .
O(6) O 0.6116(2) 0.5326(2) 0.6322(2) 0.0303(4) Uani 1.00 1 d . . .
O(7) O 0.4307(3) 0.3667(2) 0.7032(2) 0.0453(6) Uani 1.00 1 d . . .
O(8) O 0.6455(3) 0.0638(2) 0.4187(2) 0.0534(6) Uani 1.00 1 d . . .
O(9) O 0.7226(11) 0.3743(10) 0.9922(8) 0.127(3) Uani 0.60 1 d P . .
C(1) C 0.4609(3) 0.7746(3) 0.8385(2) 0.0329(6) Uani 1.00 1 d . . .
C(2) C 0.5195(4) 0.6651(3) 0.7962(2) 0.0349(6) Uani 1.00 1 d . . .
C(3) C 0.5354(3) 0.6400(2) 0.6716(2) 0.0264(5) Uani 1.00 1 d . . .
C(4) C 0.4923(3) 0.7187(2) 0.5902(2) 0.0238(5) Uani 1.00 1 d . . .
C(5) C 0.4292(3) 0.8327(2) 0.6362(2) 0.0242(5) Uani 1.00 1 d . . .
C(6) C 0.3854(3) 0.9209(2) 0.5599(2) 0.0259(5) Uani 1.00 1 d . . .
C(7) C 0.3280(3) 1.0301(3) 0.6038(2) 0.0312(6) Uani 1.00 1 d . . .
C(8) C 0.3123(3) 1.0581(3) 0.7285(2) 0.0312(6) Uani 1.00 1 d . . .
C(9) C 0.3512(3) 0.9757(2) 0.8054(2) 0.0285(6) Uani 1.00 1 d . . .
C(10) C 0.4135(3) 0.8603(2) 0.7611(2) 0.0268(5) Uani 1.00 1 d . . .
C(11) C 0.5192(3) 0.6911(2) 0.4606(2) 0.0240(5) Uani 1.00 1 d . . .
C(12) C 0.3967(3) 0.6327(2) 0.3678(2) 0.0252(5) Uani 1.00 1 d . . .
C(13) C 0.4205(3) 0.6059(3) 0.2433(2) 0.0325(6) Uani 1.00 1 d . . .
C(14) C 0.5704(3) 0.6392(3) 0.2192(2) 0.0350(6) Uani 1.00 1 d . . .
C(15) C 0.6979(3) 0.6996(3) 0.3123(2) 0.0303(6) Uani 1.00 1 d . . .
C(16) C 0.8516(4) 0.7323(3) 0.2867(3) 0.0427(8) Uani 1.00 1 d . . .
C(17) C 0.9749(3) 0.7913(3) 0.3802(3) 0.0451(8) Uani 1.00 1 d . . .
C(18) C 0.9490(3) 0.8203(3) 0.5001(3) 0.0426(7) Uani 1.00 1 d . . .
C(19) C 0.8038(3) 0.7902(3) 0.5268(3) 0.0358(6) Uani 1.00 1 d . . .
C(20) C 0.6730(3) 0.7284(2) 0.4352(2) 0.0253(5) Uani 1.00 1 d . . .
C(21) C 0.2878(4) 0.5420(3) 0.1459(3) 0.0418(7) Uani 1.00 1 d . . .
C(22) C 0.2082(5) 0.4471(5) -0.0654(3) 0.0713(12) Uani 1.00 1 d . . .
C(23) C 0.3455(3) 1.0122(3) 0.9375(2) 0.0317(6) Uani 1.00 1 d . . .
C(24) C 0.2335(4) 0.9961(3) 1.0062(2) 0.0356(6) Uani 1.00 1 d . . .
C(25) C 0.3098(4) 1.0654(4) 1.1376(2) 0.0480(8) Uani 1.00 1 d . . .
C(26) C 0.4809(5) 1.0872(5) 1.1277(3) 0.0774(13) Uani 1.00 1 d . . .
C(27) C 0.2785(9) 1.2168(5) 1.1617(5) 0.106(2) Uani 1.00 1 d . . .
C(28) C 0.2804(7) 1.0087(6) 1.2463(4) 0.093(2) Uani 1.00 1 d . . .
C(29) C 0.0627(4) 0.9297(4) 0.9610(3) 0.0593(10) Uani 1.00 1 d . . .
C(30) C 0.0132(8) 0.906(2) 0.8409(5) 0.279(6) Uani 1.00 1 d . . .
C(31) C -0.0498(8) 0.958(1) 1.0377(6) 0.201(4) Uani 1.00 1 d . . .
C(32) C 0.050(2) 0.7778(10) 0.975(3) 0.375(10) Uani 1.00 1 d . . .
C(33) C 0.6641(3) 0.2946(3) 0.6084(3) 0.0341(6) Uani 1.00 1 d . . .
C(34) C 0.7519(3) 0.1570(3) 0.4320(3) 0.0354(6) Uani 1.00 1 d . . .
C(35) C 0.8929(4) 0.3932(4) 0.3544(3) 0.0486(9) Uani 1.00 1 d . . .
C(36) C 0.9858(3) 0.3045(3) 0.4233(3) 0.0452(8) Uani 1.00 1 d . . .
C(37) C 0.7415(3) 0.3845(3) 0.4098(3) 0.0377(7) Uani 1.00 1 d . . .
C(38) C 0.8979(4) 0.1594(3) 0.3744(3) 0.0479(8) Uani 1.00 1 d . . .
C(39) C 0.7654(3) 0.2979(3) 0.5082(2) 0.0307(6) Uani 1.00 1 d . . .
C(40) C 0.9458(3) 0.3361(3) 0.5535(3) 0.0388(7) Uani 1.00 1 d . . .
C(41) C 1.0039(4) 0.4833(3) 0.6178(3) 0.0536(9) Uani 1.00 1 d . . .
C(42) C 1.0053(4) 0.2467(4) 0.6373(4) 0.0546(10) Uani 1.00 1 d . . .
C(43) C 0.7402(9) 0.2670(7) 0.9165(8) 0.072(2) Uani 0.60 1 d P . .
H(1) H 0.4421(3) 0.7813(3) 0.9010(2) 0.0418(12) Uiso 1.00 1 c . . .
H(2) H 0.5484(4) 0.6056(3) 0.8491(2) 0.0439(12) Uiso 1.00 1 c . . .
H(3) H 0.4011(3) 0.9002(2) 0.4844(2) 0.0315(11) Uiso 1.00 1 c . . .
H(4) H 0.3040(3) 1.0905(3) 0.5557(2) 0.0380(12) Uiso 1.00 1 c . . .
H(5) H 0.2819(3) 1.1369(3) 0.7581(2) 0.0385(12) Uiso 1.00 1 c . . .
H(6) H 0.2409(2) 0.5255(2) 0.2591(2) 0.0451(11) Uiso 1.00 1 c . . .
H(7) H 0.5837(3) 0.6180(3) 0.1376(2) 0.0433(12) Uiso 1.00 1 c . . .
H(8) H 0.8745(4) 0.6991(3) 0.1900(3) 0.0538(13) Uiso 1.00 1 c . . .
H(9) H 1.0774(3) 0.8090(3) 0.3724(3) 0.0557(13) Uiso 1.00 1 c . . .
H(10) H 1.0478(3) 0.8697(3) 0.5553(3) 0.0505(13) Uiso 1.00 1 c . . .
H(11) H 0.7904(3) 0.8138(3) 0.6263(3) 0.0426(12) Uiso 1.00 1 c . . .
H(12) H 0.5253(5) 1.0186(5) 1.1578(3) 0.085(2) Uiso 1.00 1 c . . .
H(13) H 0.5349(5) 1.1725(5) 1.1734(3) 0.085(2) Uiso 1.00 1 c . . .
H(14) H 0.1721(7) 0.9969(6) 1.2505(4) 0.110(2) Uiso 1.00 1 c . . .
H(15) H 0.3110(7) 0.9238(6) 1.2373(4) 0.110(2) Uiso 1.00 1 c . . .
H(16) H 0.3389(7) 1.0657(6) 1.3192(4) 0.110(2) Uiso 1.00 1 c . . .
H(17) H 0.3409(9) 1.2685(5) 1.2355(5) 0.122(3) Uiso 1.00 1 c . . .
H(18) H 0.2998(9) 1.2590(5) 1.0956(5) 0.122(3) Uiso 1.00 1 c . . .
H(19) H 0.1710(9) 1.2102(5) 1.1677(5) 0.122(3) Uiso 1.00 1 c . . .
H(20) H -0.0065(8) 0.966(1) 1.1212(6) 0.233(7) Uiso 1.00 1 c . . .
H(21) H -0.0718(8) 1.042(1) 1.0244(6) 0.233(7) Uiso 1.00 1 c . . .
H(22) H -0.1438(8) 0.893(1) 1.0171(6) 0.232(7) Uiso 1.00 1 c . . .
H(23) H -0.0882(8) 0.852(2) 0.8268(5) 0.300(10) Uiso 1.00 1 c . . .
H(24) H 0.0117(8) 0.976(2) 0.7958(5) 0.300(10) Uiso 1.00 1 c . . .
H(25) H 0.0857(8) 0.853(2) 0.8154(5) 0.300(10) Uiso 1.00 1 c . . .
H(26) H -0.055(2) 0.7282(10) 0.957(3) 0.44(2) Uiso 1.00 1 c . . .
H(27) H 0.116(2) 0.7247(10) 0.939(3) 0.44(2) Uiso 1.00 1 c . . .
H(28) H 0.083(2) 0.8009(10) 1.061(3) 0.44(2) Uiso 1.00 1 c . . .
H(29) H 0.1287(5) 0.4988(5) -0.0727(3) 0.078(2) Uiso 1.00 1 c . . .
H(30) H 0.2495(5) 0.4353(5) -0.1391(3) 0.078(2) Uiso 1.00 1 c . . .
H(31) H 0.1651(5) 0.3618(5) -0.0503(3) 0.078(2) Uiso 1.00 1 c . . .
H(32) H 0.7317(3) 0.3306(3) 0.6844(3) 0.0435(12) Uiso 1.00 1 c . . .
H(33) H 0.6200(3) 0.2032(3) 0.6056(3) 0.0436(12) Uiso 1.00 1 c . . .
H(34) H 0.9560(4) 0.0956(3) 0.3986(3) 0.061(1) Uiso 1.00 1 c . . .
H(35) H 0.8717(4) 0.1423(3) 0.2878(3) 0.061(1) Uiso 1.00 1 c . . .
H(36) H 0.9491(4) 0.4833(4) 0.3707(3) 0.062(1) Uiso 1.00 1 c . . .
H(37) H 0.8707(4) 0.3597(4) 0.2687(3) 0.062(1) Uiso 1.00 1 c . . .
H(38) H 0.7275(3) 0.4710(3) 0.4460(3) 0.0472(12) Uiso 1.00 1 c . . .
H(39) H 0.6530(3) 0.3419(3) 0.3491(3) 0.0472(12) Uiso 1.00 1 c . . .
H(40) H 1.0945(3) 0.3180(3) 0.4207(3) 0.0564(13) Uiso 1.00 1 c . . .
H(41) H 1.1150(4) 0.5033(3) 0.6335(3) 0.0597(13) Uiso 1.00 1 c . . .
H(42) H 0.9661(4) 0.5394(3) 0.5666(3) 0.0597(13) Uiso 1.00 1 c . . .
H(43) H 0.9659(4) 0.4986(3) 0.6928(3) 0.0600(13) Uiso 1.00 1 c . . .
H(44) H 0.9665(4) 0.2615(4) 0.7119(4) 0.066(2) Uiso 1.00 1 c . . .
H(45) H 0.9699(4) 0.1554(4) 0.5974(4) 0.067(2) Uiso 1.00 1 c . . .
H(46) H 1.1164(4) 0.2665(4) 0.6538(4) 0.067(2) Uiso 1.00 1 c . . .
H(47) H 0.6406(9) 0.2088(7) 0.8976(8) 0.088(3) Uiso 0.60 1 c P . .
H(48) H 0.7754(9) 0.2810(7) 0.8430(8) 0.088(3) Uiso 0.60 1 c P . .
H(49) H 0.8126(9) 0.2275(7) 0.9622(8) 0.088(3) Uiso 0.60 1 c P . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S(1) O(5) 1.428(2) yes . .
S(1) O(6) 1.597(2) yes . .
S(1) O(7) 1.427(3) yes . .
S(1) C(33) 1.756(3) yes . .
O(1) C(21) 1.206(4) yes . .
O(2) C(21) 1.335(4) yes . .
O(2) C(22) 1.447(4) yes . .
O(3) C(12) 1.349(3) yes . .
O(3) H(6) 1.582(3) no . .
O(4) C(23) 1.392(3) yes . .
O(4) C(26) 1.423(4) yes . .
O(6) C(3) 1.426(3) yes . .
O(8) C(34) 1.197(3) yes . .
O(9) C(43) 1.32(1) yes . .
C(1) C(2) 1.357(4) yes . .
C(1) C(10) 1.413(4) yes . .
C(1) H(1) 0.742(4) no . .
C(2) C(3) 1.416(4) yes . .
C(2) H(2) 0.964(4) no . .
C(3) C(4) 1.379(4) yes . .
C(4) C(5) 1.431(3) yes . .
C(4) C(11) 1.501(3) yes . .
C(5) C(6) 1.415(4) yes . .
C(5) C(10) 1.419(3) yes . .
C(6) C(7) 1.355(4) yes . .
C(6) H(3) 0.879(3) no . .
C(7) C(8) 1.418(4) yes . .
C(7) H(4) 0.923(4) no . .
C(8) C(9) 1.361(4) yes . .
C(8) H(5) 0.920(4) no . .
C(9) C(10) 1.434(4) yes . .
C(9) C(23) 1.484(4) yes . .
C(11) C(12) 1.369(3) yes . .
C(11) C(20) 1.427(4) yes . .
C(12) C(13) 1.436(4) yes . .
C(13) C(14) 1.384(4) yes . .
C(13) C(21) 1.464(3) yes . .
C(14) C(15) 1.402(3) yes . .
C(14) H(7) 0.938(4) no . .
C(15) C(16) 1.421(4) yes . .
C(15) C(20) 1.423(4) yes . .
C(16) C(17) 1.379(4) yes . .
C(16) H(8) 1.143(5) no . .
C(17) C(18) 1.394(5) yes . .
C(17) H(9) 0.910(4) no . .
C(18) C(19) 1.353(4) yes . .
C(18) H(10) 0.998(4) no . .
C(19) C(20) 1.414(3) yes . .
C(19) H(11) 1.134(4) no . .
C(22) H(29) 0.950(7) no . .
C(22) H(30) 0.950(6) no . .
C(22) H(31) 0.950(7) no . .
C(23) C(24) 1.343(4) yes . .
C(24) C(25) 1.536(3) yes . .
C(24) C(29) 1.520(4) yes . .
C(25) C(26) 1.508(6) yes . .
C(25) C(27) 1.612(7) yes . .
C(25) C(28) 1.481(6) yes . .
C(26) H(12) 0.950(8) no . .
C(26) H(13) 0.950(6) no . .
C(27) H(17) 0.950(7) no . .
C(27) H(18) 0.950(8) no . .
C(27) H(19) 0.95(1) no . .
C(28) H(14) 0.950(9) no . .
C(28) H(15) 0.95(1) no . .
C(28) H(16) 0.950(6) no . .
C(29) C(30) 1.332(7) yes . .
C(29) C(31) 1.438(9) yes . .
C(29) C(32) 1.58(1) yes . .
C(30) H(23) 0.95(1) no . .
C(30) H(24) 0.95(2) no . .
C(30) H(25) 0.95(2) no . .
C(31) H(20) 0.95(1) no . .
C(31) H(21) 0.95(2) no . .
C(31) H(22) 0.95(1) no . .
C(32) H(26) 0.95(2) no . .
C(32) H(27) 0.95(2) no . .
C(32) H(28) 0.95(4) no . .
C(33) C(39) 1.536(4) yes . .
C(33) H(32) 0.950(3) no . .
C(33) H(33) 0.950(4) no . .
C(34) C(38) 1.518(5) yes . .
C(34) C(39) 1.532(4) yes . .
C(35) C(36) 1.555(5) yes . .
C(35) C(37) 1.546(5) yes . .
C(35) H(36) 0.950(5) no . .
C(35) H(37) 0.950(5) no . .
C(36) C(38) 1.532(4) yes . .
C(36) C(40) 1.551(5) yes . .
C(36) H(40) 0.950(4) no . .
C(37) C(39) 1.551(4) yes . .
C(37) H(38) 0.950(4) no . .
C(37) H(39) 0.950(4) no . .
C(38) H(34) 0.950(5) no . .
C(38) H(35) 0.950(5) no . .
C(39) C(40) 1.561(4) yes . .
C(40) C(41) 1.532(4) yes . .
C(40) C(42) 1.528(5) yes . .
C(41) H(41) 0.950(5) no . .
C(41) H(42) 0.950(5) no . .
C(41) H(43) 0.950(5) no . .
C(42) H(44) 0.950(6) no . .
C(42) H(45) 0.950(5) no . .
C(42) H(46) 0.950(5) no . .
C(43) H(47) 0.95(1) no . .
C(43) H(48) 0.95(1) no . .
C(43) H(49) 0.95(1) no . .
