#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:26:29 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178389 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/11/4021172.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_4021172
loop_
_publ_author_name
'Ana I. Oliva'
'Luis Simón'
'Francisco M. Muñiz'
'Francisca Sanz'
'Caridad Ruiz-Valero'
'Joaquń R. Morán'
_publ_section_title
;
 Chromogenic Charge Transfer Cleft-Type Tetrahydrobenzoxanthene
 Enantioselective Receptors for Dinitrobenzoylamino Acids
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6883
_journal_page_last               6885
_journal_paper_doi               10.1021/jo049113h
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C35 H39 Cl N2 O5, C8 H8 O2'
_chemical_formula_sum            'C43 H47 Cl N2 O7'
_chemical_formula_weight         739.28
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-P 3*'
_symmetry_space_group_name_H-M   'R -3 :R'
_cell_angle_alpha                118.60(2)
_cell_angle_beta                 118.60(2)
_cell_angle_gamma                118.60(2)
_cell_formula_units_Z            6
_cell_length_a                   27.211(3)
_cell_length_b                   27.211(3)
_cell_length_c                   27.211(3)
_cell_measurement_temperature    293(2)
_cell_volume                     6150(25)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.196
_refine_ls_R_factor_obs          0.0783
_refine_ls_wR_factor_obs         0.2303
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral'
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      'R -3'
_cod_database_code               4021172
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'z, x, y'
'y, z, x'
'-x, -y, -z'
'-z, -x, -y'
'-y, -z, -x'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cl1 Cl 0.4410(4) 0.6231(3) 0.4761(3) 0.0923(13) Uani 1 d . .
O1 O 0.2103(6) 0.3953(6) 0.0945(6) 0.041(2) Uani 1 d . .
O2 O 0.5123(6) 0.8267(6) 0.4333(6) 0.047(2) Uani 1 d . .
O3 O 0.7844(8) 1.0482(8) 0.6677(8) 0.073(3) Uani 1 d . .
O4 O 0.6210(7) 0.9742(7) 0.4678(7) 0.059(2) Uani 1 d . .
H4O H 0.5539 0.8919 0.3905 0.089 Uiso 1 calc R .
O5 O 0.8599(7) 1.2063(7) 0.7801(7) 0.061(2) Uani 1 d . .
O6 O 0.4060(8) 0.6030(7) 0.1240(8) 0.061(2) Uani 1 d . .
H6O H 0.3575 0.5532 0.1014 0.092 Uiso 1 calc R .
O7 O 0.4740(8) 0.7406(8) 0.2637(8) 0.064(3) Uani 1 d . .
N1 N 0.3986(7) 0.6247(7) 0.2724(8) 0.042(2) Uani 1 d . .
H1 H 0.4456 0.6833 0.2996 0.051 Uiso 1 calc R .
N2 N 0.2627(8) 0.4501(8) 0.0647(8) 0.041(2) Uani 1 d . .
C1 C -0.1421(16) -0.0211(13) -0.4552(13) 0.172(10) Uani 1 d . .
H1A H -0.2200 -0.1056 -0.5524 0.258 Uiso 1 calc R .
H1B H -0.0560 0.0419 -0.3961 0.258 Uiso 1 calc R .
H1C H -0.1366 0.0240 -0.4328 0.258 Uiso 1 calc R .
C2 C -0.3138(11) -0.1848(11) -0.5492(11) 0.117(6) Uani 1 d . .
H2A H -0.3332 -0.2200 -0.5442 0.175 Uiso 1 calc R .
H2B H -0.3758 -0.2569 -0.6379 0.175 Uiso 1 calc R .
H2C H -0.3284 -0.1586 -0.5411 0.175 Uiso 1 calc R .
C3 C -0.1513(17) -0.1094(17) -0.4431(15) 0.167(9) Uani 1 d . .
H3A H -0.1747 -0.1406 -0.4359 0.250 Uiso 1 calc R .
H3B H -0.0564 -0.0340 -0.3686 0.250 Uiso 1 calc R .
H3C H -0.2152 -0.1866 -0.5327 0.250 Uiso 1 calc R .
C4 C -0.1632(11) -0.0578(11) -0.4307(11) 0.054(3) Uani 1 d . .
C5 C -0.0596(9) 0.0643(10) -0.2862(10) 0.036(3) Uani 1 d . .
C6 C 0.0552(9) 0.1994(9) -0.1837(9) 0.041(3) Uani 1 d . .
H6 H 0.0749 0.2202 -0.1977 0.049 Uiso 1 calc R .
C7 C 0.1398(9) 0.3025(9) -0.0588(9) 0.038(3) Uani 1 d . .
C8 C 0.1085(10) 0.2698(10) -0.0399(9) 0.039(3) Uani 1 d . .
C9 C -0.0040(10) 0.1376(10) -0.1373(10) 0.034(3) Uani 1 d . .
C10 C -0.0853(9) 0.0376(9) -0.2609(9) 0.034(3) Uani 1 d . .
H10 H -0.1634 -0.0547 -0.3324 0.041 Uiso 1 calc R .
C11 C -0.0411(11) 0.1027(10) -0.1187(10) 0.046(3) Uani 1 d . .
C12 C -0.1706(11) -0.0531(10) -0.2457(11) 0.066(4) Uani 1 d . .
H12A H -0.1973 -0.0749 -0.2350 0.098 Uiso 1 calc R .
H12B H -0.1480 -0.0706 -0.2509 0.098 Uiso 1 calc R .
H12C H -0.2474 -0.1114 -0.3308 0.098 Uiso 1 calc R .
C13 C 0.0852(11) 0.1959(11) 0.0151(11) 0.078(4) Uani 1 d . .
H13A H 0.0656 0.1797 0.0325 0.116 Uiso 1 calc R .
H13B H 0.1673 0.2933 0.0938 0.116 Uiso 1 calc R .
H13C H 0.1020 0.1732 0.0030 0.116 Uiso 1 calc R .
C14 C -0.0742(12) 0.1331(12) -0.1044(12) 0.075(4) Uani 1 d . .
H14A H -0.1013 0.1090 -0.0950 0.113 Uiso 1 calc R .
H14B H -0.1501 0.0778 -0.1870 0.113 Uiso 1 calc R .
H14C H 0.0081 0.2316 -0.0225 0.113 Uiso 1 calc R .
C15 C 0.2948(10) 0.4940(10) 0.1461(11) 0.042(3) Uani 1 d . .
C16 C 0.4390(10) 0.6763(10) 0.3640(10) 0.038(3) Uani 1 d . .
C17 C 0.5020(10) 0.7860(11) 0.4519(11) 0.043(3) Uani 1 d . .
C18 C 0.6112(10) 0.9651(10) 0.5465(10) 0.049(3) Uani 1 d . .
C19 C 0.5906(10) 0.9795(10) 0.4967(10) 0.042(3) Uani 1 d . .
H19 H 0.6591 1.0731 0.5747 0.050 Uiso 1 calc R .
C20 C 0.4439(12) 0.8709(12) 0.3730(13) 0.053(3) Uani 1 d . .
C21 C 0.3779(14) 0.8224(12) 0.2747(13) 0.072(4) Uani 1 d . .
H21 H 0.4207 0.8522 0.2799 0.086 Uiso 1 calc R .
C22 C 0.2502(15) 0.7307(14) 0.1698(14) 0.102(7) Uani 1 d . .
H22 H 0.2075 0.6991 0.1041 0.122 Uiso 1 calc R .
C23 C 0.1814(17) 0.6827(16) 0.1556(18) 0.105(8) Uani 1 d . .
H23 H 0.0941 0.6203 0.0823 0.126 Uiso 1 calc R .
C24 C 0.2426(14) 0.7277(13) 0.2504(15) 0.079(5) Uani 1 d . .
H24 H 0.1981 0.6966 0.2435 0.094 Uiso 1 calc R .
C25 C 0.3752(13) 0.8226(12) 0.3597(12) 0.065(4) Uani 1 d . .
C26 C 0.4321(11) 0.8595(11) 0.4546(13) 0.075(5) Uani 1 d . .
H26A H 0.3679 0.7737 0.3975 0.090 Uiso 1 calc R .
H26B H 0.4296 0.8906 0.4886 0.090 Uiso 1 calc R .
C27 C 0.5854(11) 0.9753(10) 0.5862(11) 0.054(4) Uani 1 d . .
H27 H 0.6523 1.0680 0.6630 0.065 Uiso 1 calc R .
C28 C 0.6119(11) 0.9642(11) 0.6392(11) 0.061(4) Uani 1 d . .
H28A H 0.5726 0.9470 0.6406 0.073 Uiso 1 calc R .
H28B H 0.7128 1.0530 0.7351 0.073 Uiso 1 calc R .
C29 C 0.5457(11) 0.8452(11) 0.5459(11) 0.051(3) Uani 1 d . .
C30 C 0.5267(10) 0.7959(11) 0.5545(11) 0.055(4) Uani 1 d . .
H30 H 0.5534 0.8331 0.6161 0.065 Uiso 1 calc R .
C31 C 0.4657(10) 0.6879(11) 0.4670(11) 0.058(4) Uani 1 d . .
C32 C 0.4230(10) 0.6289(10) 0.3726(10) 0.041(3) Uani 1 d . .
H32 H 0.3839 0.5575 0.3165 0.049 Uiso 1 calc R .
C33 C 0.7605(11) 1.0748(11) 0.6705(11) 0.048(3) Uani 1 d . .
C34 C 1.0042(9) 1.3176(10) 0.8977(10) 0.062(4) Uani 1 d . .
H34A H 1.0121 1.3010 0.8649 0.074 Uiso 1 calc R .
H34B H 1.0296 1.3193 0.9395 0.074 Uiso 1 calc R .
C35 C 1.0998(11) 1.4551(11) 1.0043(12) 0.098(5) Uani 1 d . .
H35A H 1.1933 1.5285 1.0761 0.147 Uiso 1 calc R .
H35B H 1.1020 1.4774 1.0465 0.147 Uiso 1 calc R .
H35C H 1.0652 1.4474 0.9584 0.147 Uiso 1 calc R .
C36 C 0.8583(19) 1.1101(17) 0.4215(20) 0.190(10) Uani 1 d . .
H36A H 0.8379 1.1284 0.4087 0.285 Uiso 1 calc R .
H36B H 0.8449 1.0712 0.3704 0.285 Uiso 1 calc R .
H36C H 0.9543 1.1966 0.5201 0.285 Uiso 1 calc R .
C37 C 0.7559(18) 1.0016(18) 0.3645(18) 0.109(6) Uani 1 d . .
C38 C 0.6757(15) 0.8811(15) 0.2694(15) 0.097(5) Uani 1 d . .
H38 H 0.6814 0.8608 0.2366 0.116 Uiso 1 calc R .
C39 C 0.5845(12) 0.7872(12) 0.2202(12) 0.068(4) Uani 1 d . .
H39 H 0.5292 0.7043 0.1535 0.081 Uiso 1 calc R .
C40 C 0.5730(12) 0.8129(12) 0.2672(11) 0.056(4) Uani 1 d . .
C41 C 0.6541(16) 0.9350(15) 0.3646(15) 0.105(6) Uani 1 d . .
H41 H 0.6497 0.9561 0.3987 0.126 Uiso 1 calc R .
C42 C 0.7451(17) 1.0289(14) 0.4123(16) 0.129(7) Uani 1 d . .
H42 H 0.7994 1.1111 0.4775 0.155 Uiso 1 calc R .
C43 C 0.4806(12) 0.7179(12) 0.2202(12) 0.054(4) Uani 1 d . .
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
Cl1 C31 1.75(4) . ?
O1 C15 1.36(4) . ?
O1 C8 1.415(12) . ?
O2 C17 1.39(4) . ?
O2 C18 1.47(3) . ?
O3 C33 1.18(4) . ?
O4 C19 1.40(4) . ?
O4 H4O 0.81974 . ?
O5 C33 1.35(3) . ?
O5 C34 1.46(3) . ?
O6 C43 1.32(4) . ?
O6 H6O 0.81804 . ?
O7 C43 1.19(4) . ?
N1 C15 1.352(13) . ?
N1 C16 1.39(3) . ?
N1 H1 0.86 . ?
N2 C15 1.31(4) . ?
N2 C7 1.440(13) . ?
C1 C4 1.49(6) . ?
C1 H1A 0.95893 . ?
C1 H1B 0.96036 . ?
C1 H1C 0.95951 . ?
C2 C4 1.50(4) . ?
C2 H2A 0.96128 . ?
C2 H2B 0.95922 . ?
C2 H2C 0.96 . ?
C3 C4 1.51(6) . ?
C3 H3A 0.96215 . ?
C3 H3B 0.95983 . ?
C3 H3C 0.95997 . ?
C4 C5 1.54(3) . ?
C5 C6 1.38(3) . ?
C5 C10 1.39(4) . ?
C6 C7 1.388(13) . ?
C6 H6 0.93 . ?
C7 C8 1.38(4) . ?
C8 C9 1.38(3) . ?
C9 C10 1.40(3) . ?
C9 C11 1.49(5) . ?
C10 H10 0.92891 . ?
C11 C13 1.53(3) . ?
C11 C12 1.53(3) . ?
C11 C14 1.55(5) . ?
C12 H12A 0.95905 . ?
C12 H12B 0.96 . ?
C12 H12C 0.96 . ?
C13 H13A 0.96 . ?
C13 H13B 0.96 . ?
C13 H13C 0.96 . ?
C14 H14A 0.95784 . ?
C14 H14B 0.96128 . ?
C14 H14C 0.96 . ?
C16 C32 1.33(5) . ?
C16 C17 1.38(4) . ?
C17 C29 1.36(4) . ?
C18 C19 1.52(4) . ?
C18 C27 1.54(5) . ?
C18 C33 1.56(2) . ?
C19 C20 1.52(2) . ?
C19 H19 0.97879 . ?
C20 C21 1.37(2) . ?
C20 C25 1.38(6) . ?
C21 C22 1.35(5) . ?
C21 H21 0.92853 . ?
C22 C23 1.36(7) . ?
C22 H22 0.93 . ?
C23 C24 1.36(6) . ?
C23 H23 0.93 . ?
C24 C25 1.41(2) . ?
C24 H24 0.93 . ?
C25 C26 1.51(5) . ?
C26 C27 1.57(2) . ?
C26 H26A 0.97 . ?
C26 H26B 0.97 . ?
C27 C28 1.52(5) . ?
C27 H27 0.97917 . ?
C28 C29 1.53(4) . ?
C28 H28A 0.97 . ?
C28 H28B 0.96897 . ?
C29 C30 1.37(5) . ?
C30 C31 1.38(4) . ?
C30 H30 0.93 . ?
C31 C32 1.39(4) . ?
C32 H32 0.93 . ?
C34 C35 1.50(2) . ?
C34 H34A 0.97 . ?
C34 H34B 0.97 . ?
C35 H35A 0.95893 . ?
C35 H35B 0.96 . ?
C35 H35C 0.96 . ?
C36 C37 1.57(8) . ?
C36 H36A 0.96536 . ?
C36 H36B 0.97072 . ?
C36 H36C 0.95490 . ?
C37 C38 1.35(6) . ?
C37 C42 1.41(8) . ?
C38 C39 1.40(6) . ?
C38 H38 0.93 . ?
C39 C40 1.40(5) . ?
C39 H39 0.93 . ?
C40 C41 1.37(5) . ?
C40 C43 1.47(5) . ?
C41 C42 1.43(7) . ?
C41 H41 0.93 . ?
C42 H42 0.92781 . ?
