#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/01/8100107.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_8100107
loop_
_publ_author_name
'Kimber, M. C.'
'Lincoln, S. F.'
'Ward, A. D.'
'Tiekink, E. R. T.'
_publ_section_title
;
Crystal structure of 1,7-{bis[6-methoxy-8-(4-toluene-sulfonamido)quinol-
2-yl]}-heptane, C₄₁H₄₄N₄O₆S₂
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              216
_journal_page_last               218
_journal_volume                  219
_journal_year                    2004
_chemical_formula_moiety         'C41 H42 N4 O6 S2 '
_chemical_formula_structural     'C41 H44 N4 O6 S2'
_chemical_formula_sum            'C41 H44 N4 O6 S2'
_chemical_formula_weight         752.92
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 111.03(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.241(2)
_cell_length_b                   12.291(2)
_cell_length_c                   19.578(6)
_cell_measurement_temperature    173
_cell_volume                     3872(1)
_diffrn_ambient_temperature      173
_exptl_crystal_density_diffrn    1.291
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C41 H44 N4 O6 S2 '
_cod_database_code               8100107
loop_
_symmetry_equiv_pos_as_xyz
'  +x,  +y,  +z'
'  -x,1/2+y,1/2-z'
'  -x,  -y,  -z'
'  +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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S8 S -0.09773(5) 0.59184(6) 0.53363(4) 0.0367(2) Uani 1 4 e d . . .
S18 S 0.52422(6) 0.07599(7) 0.28569(4) 0.0399(2) Uani 1 4 e d . . .
O6 O -0.03664(16) 0.9114(2) 0.73631(13) 0.0583(7) Uani 1 4 e d . . .
O8a O -0.08154(14) 0.48283(17) 0.51706(12) 0.0447(6) Uani 1 4 e d . . .
O8b O -0.14226(14) 0.61040(18) 0.58187(12) 0.0467(6) Uani 1 4 e d . . .
O16 O 0.71791(14) -0.09502(19) 0.54334(13) 0.0501(6) Uani 1 4 e d . . .
O18a O 0.55998(15) -0.02904(18) 0.28514(13) 0.0500(6) Uani 1 4 e d . . .
O18b O 0.45264(15) 0.10957(19) 0.22536(12) 0.0512(6) Uani 1 4 e d . . .
N1 N 0.07296(16) 0.7953(2) 0.51451(14) 0.0356(6) Uani 1 4 e d . . .
H1n H 0.0276 0.6405 0.5376 0.063 Uiso 1 4 e d . . .
N8 N -0.00596(15) 0.6485(2) 0.56942(13) 0.0334(6) Uani 1 4 e d . . .
N11 N 0.46959(17) 0.2144(2) 0.45372(14) 0.0376(6) Uani 1 4 e d . . .
H11n H 0.4524 0.1378 0.3525 0.063 Uiso 1 4 e d . . .
N18 N 0.49453(16) 0.0828(2) 0.35582(14) 0.0401(7) Uani 1 4 e d . . .
C2 C 0.1157(2) 0.8633(3) 0.48929(19) 0.0407(8) Uani 1 4 e d . . .
C3 C 0.1347(2) 0.9710(3) 0.5159(2) 0.0486(9) Uani 1 4 e d . . .
H3 H 0.1657 1.0176 0.4965 0.0507(14) Uiso 1 4 e calc R . .
C4 C 0.1082(2) 1.0066(3) 0.5691(2) 0.0472(9) Uani 1 4 e d . . .
H4 H 0.1199 1.0790 0.5867 0.0507(14) Uiso 1 4 e calc R . .
C4a C 0.0636(2) 0.9375(3) 0.59858(19) 0.0410(8) Uani 1 4 e d . . .
C5 C 0.0351(2) 0.9674(3) 0.65614(19) 0.0458(9) Uani 1 4 e d . . .
H5 H 0.0453 1.0385 0.6764 0.0507(14) Uiso 1 4 e calc R . .
C6 C -0.0066(2) 0.8938(3) 0.68171(18) 0.0449(9) Uani 1 4 e d . . .
C6a C -0.0189(3) 1.0147(3) 0.7713(2) 0.0702(13) Uani 1 4 e d . . .
H6a H -0.0435 1.0187 0.8092 0.076(2) Uiso 1 4 e calc R . .
H6b H -0.0423 1.0722 0.7351 0.076(2) Uiso 1 4 e calc R . .
H6c H 0.0414 1.0242 0.7937 0.076(2) Uiso 1 4 e calc R . .
C7 C -0.0218(2) 0.7872(3) 0.65281(17) 0.0399(8) Uani 1 4 e d . . .
H7 H -0.0502 0.7364 0.6720 0.0507(14) Uiso 1 4 e calc R . .
C8 C 0.00417(18) 0.7569(3) 0.59740(17) 0.0352(8) Uani 1 4 e d . . .
C8a C 0.04754(19) 0.8311(3) 0.56879(17) 0.0347(7) Uani 1 4 e d . . .
C12 C 0.4524(2) 0.2780(3) 0.50105(19) 0.0429(8) Uani 1 4 e d . . .
C13 C 0.4955(2) 0.2700(3) 0.57705(19) 0.0477(9) Uani 1 4 e d . . .
H13 H 0.4807 0.3159 0.6095 0.0507(14) Uiso 1 4 e calc R . .
C14 C 0.5582(2) 0.1969(3) 0.60405(19) 0.0468(9) Uani 1 4 e d . . .
H14 H 0.5876 0.1919 0.6553 0.0507(14) Uiso 1 4 e calc R . .
C14a C 0.5796(2) 0.1281(3) 0.55555(18) 0.0390(8) Uani 1 4 e d . . .
C15 C 0.6437(2) 0.0492(3) 0.57879(18) 0.0397(8) Uani 1 4 e d . . .
H15 H 0.6759 0.0411 0.6293 0.0507(14) Uiso 1 4 e calc R . .
C16 C 0.6588(2) -0.0150(3) 0.52797(18) 0.0395(8) Uani 1 4 e d . . .
C16a C 0.7636(2) -0.1162(3) 0.6185(2) 0.0626(11) Uani 1 4 e d . . .
H16a H 0.8038 -0.1745 0.6227 0.076(2) Uiso 1 4 e calc R . .
H16b H 0.7254 -0.1384 0.6428 0.076(2) Uiso 1 4 e calc R . .
H16c H 0.7932 -0.0501 0.6418 0.076(2) Uiso 1 4 e calc R . .
C17 C 0.6114(2) -0.0045(3) 0.45318(18) 0.0405(8) Uani 1 4 e d . . .
H17 H 0.6229 -0.0500 0.4187 0.0507(14) Uiso 1 4 e calc R . .
C18 C 0.54915(19) 0.0704(3) 0.42961(16) 0.0358(8) Uani 1 4 e d . . .
C18a C 0.5321(2) 0.1400(3) 0.48079(18) 0.0350(8) Uani 1 4 e d . . .
C21 C 0.1456(2) 0.8170(3) 0.43152(19) 0.0453(9) Uani 1 4 e d . . .
H21a H 0.1631 0.8771 0.4066 0.0634(18) Uiso 1 4 e calc R . .
H21b H 0.0994 0.7777 0.3944 0.0634(18) Uiso 1 4 e calc R . .
C22 C 0.2187(2) 0.7389(3) 0.46551(19) 0.0459(9) Uani 1 4 e d . . .
H22a H 0.2676 0.7811 0.4964 0.0634(18) Uiso 1 4 e calc R . .
H22b H 0.2042 0.6867 0.4975 0.0634(18) Uiso 1 4 e calc R . .
C23 C 0.2417(2) 0.6762(3) 0.4091(2) 0.0473(9) Uani 1 4 e d . . .
H23a H 0.2588 0.7280 0.3785 0.0634(18) Uiso 1 4 e calc R . .
H23b H 0.1922 0.6364 0.3767 0.0634(18) Uiso 1 4 e calc R . .
C24 C 0.3120(2) 0.5952(3) 0.44395(18) 0.0438(8) Uani 1 4 e d . . .
H24a H 0.3630 0.6355 0.4729 0.0634(18) Uiso 1 4 e calc R . .
H24b H 0.2969 0.5473 0.4778 0.0634(18) Uiso 1 4 e calc R . .
C25 C 0.3299(2) 0.5261(3) 0.38739(19) 0.0479(9) Uani 1 4 e d . . .
H25a H 0.3436 0.5746 0.3530 0.0634(18) Uiso 1 4 e calc R . .
H25b H 0.2789 0.4854 0.3590 0.0634(18) Uiso 1 4 e calc R . .
C26 C 0.4015(2) 0.4444(3) 0.41976(19) 0.0439(9) Uani 1 4 e d . . .
H26a H 0.4113 0.4058 0.3792 0.0634(18) Uiso 1 4 e calc R . .
H26b H 0.4528 0.4849 0.4476 0.0634(18) Uiso 1 4 e calc R . .
C27 C 0.3844(2) 0.3609(3) 0.4701(2) 0.0475(9) Uani 1 4 e d . . .
H27a H 0.3759 0.3997 0.5112 0.0634(18) Uiso 1 4 e calc R . .
H27b H 0.3321 0.3223 0.4425 0.0634(18) Uiso 1 4 e calc R . .
C81 C -0.1497(2) 0.6614(2) 0.45131(17) 0.0359(8) Uani 1 4 e d . . .
C82 C -0.1140(2) 0.6649(3) 0.39804(18) 0.0420(8) Uani 1 4 e d . . .
H82 H -0.0607 0.6341 0.4069 0.0507(14) Uiso 1 4 e calc R . .
C83 C -0.1575(3) 0.7141(3) 0.33182(19) 0.0504(10) Uani 1 4 e d . . .
H83 H -0.1341 0.7168 0.2947 0.0507(14) Uiso 1 4 e calc R . .
C84 C -0.2359(3) 0.7599(3) 0.31899(19) 0.0566(11) Uani 1 4 e d . . .
C85 C -0.2679(2) 0.7571(3) 0.3735(2) 0.0619(11) Uani 1 4 e d . . .
H85 H -0.3204 0.7896 0.3654 0.0507(14) Uiso 1 4 e calc R . .
C86 C -0.2259(2) 0.7083(3) 0.4396(2) 0.0515(10) Uani 1 4 e d . . .
H86 H -0.2492 0.7069 0.4768 0.0507(14) Uiso 1 4 e calc R . .
C87 C -0.2825(3) 0.8136(4) 0.2477(2) 0.0936(18) Uani 1 4 e d . . .
H87a H -0.3223 0.7620 0.2155 0.076(2) Uiso 1 4 e calc R . .
H87b H -0.2435 0.8374 0.2247 0.076(2) Uiso 1 4 e calc R . .
H87c H -0.3125 0.8769 0.2562 0.076(2) Uiso 1 4 e calc R . .
C181 C 0.6029(2) 0.1738(2) 0.30001(16) 0.0347(7) Uani 1 4 e d . . .
C182 C 0.5844(2) 0.2824(3) 0.30607(19) 0.0468(9) Uani 1 4 e d . . .
H182 H 0.5307 0.3030 0.3044 0.0507(14) Uiso 1 4 e calc R . .
C183 C 0.6448(3) 0.3598(3) 0.3146(2) 0.0546(10) Uani 1 4 e d . . .
H183 H 0.6325 0.4342 0.3192 0.0507(14) Uiso 1 4 e calc R . .
C184 C 0.7233(2) 0.3308(3) 0.31639(19) 0.0512(10) Uani 1 4 e d . . .
C185 C 0.7403(2) 0.2220(3) 0.3109(2) 0.0545(10) Uani 1 4 e d . . .
H185 H 0.7938 0.2009 0.3122 0.0507(14) Uiso 1 4 e calc R . .
C186 C 0.6809(2) 0.1441(3) 0.30344(18) 0.0449(9) Uani 1 4 e d . . .
H186 H 0.6938 0.0695 0.3007 0.0507(14) Uiso 1 4 e calc R . .
C187 C 0.7876(3) 0.4168(4) 0.3244(3) 0.0839(15) Uani 1 4 e d . . .
H187 H 0.8181 0.4308 0.3764 0.076(2) Uiso 1 4 e calc R . .
H188 H 0.7603 0.4839 0.3006 0.076(2) Uiso 1 4 e calc R . .
H189 H 0.8263 0.3920 0.3013 0.076(2) Uiso 1 4 e calc R . .
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
S8 O8A 1.429(2) . ?
S8 O8B 1.433(2) . ?
S8 N8 1.638(3) . ?
S8 C81 1.760(3) . ?
S18 O18B 1.429(2) . ?
S18 O18A 1.432(2) . ?
S18 N18 1.630(3) . ?
S18 C181 1.758(3) . ?
O6 C6 1.362(4) . ?
O6 C6A 1.422(4) . ?
O16 C16 1.370(4) . ?
O16 C16A 1.422(4) . ?
N1 C2 1.323(4) . ?
N1 C8A 1.360(4) . ?
N8 C8 1.428(4) . ?
N11 C12 1.325(4) . ?
N11 C18A 1.367(4) . ?
N18 C18 1.421(4) . ?
C2 C3 1.416(5) . ?
C2 C21 1.512(4) . ?
C3 C4 1.352(5) . ?
C4 C4A 1.401(5) . ?
C4A C8A 1.417(4) . ?
C4A C5 1.429(5) . ?
C5 C6 1.358(5) . ?
C6 C7 1.414(5) . ?
C7 C8 1.365(4) . ?
C8 C8A 1.416(4) . ?
C12 C13 1.408(5) . ?
C12 C27 1.507(5) . ?
C13 C14 1.358(5) . ?
C14 C14A 1.416(5) . ?
C14A C15 1.416(4) . ?
C14A C18A 1.405(4) . ?
C15 C16 1.367(4) . ?
C16 C17 1.403(5) . ?
C17 C18 1.363(4) . ?
C18 C18A 1.426(4) . ?
C21 C22 1.533(5) . ?
C22 C23 1.511(4) . ?
C23 C24 1.528(5) . ?
C24 C25 1.513(4) . ?
C25 C26 1.540(5) . ?
C26 C27 1.523(5) . ?
C81 C82 1.389(4) . ?
C81 C86 1.375(5) . ?
C82 C83 1.382(5) . ?
C83 C84 1.400(5) . ?
C84 C85 1.366(5) . ?
C84 C87 1.492(5) . ?
C85 C86 1.374(5) . ?
C181 C186 1.372(5) . ?
C181 C182 1.387(4) . ?
C182 C183 1.375(5) . ?
C183 C184 1.388(5) . ?
C184 C185 1.382(5) . ?
C184 C187 1.498(5) . ?
C185 C186 1.370(5) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21122512
