data_2006074
_journal_name_full  'Acta Crystallographica'
_journal_year 1997
_journal_volume 	C53
_journal_page_first 	482
_journal_page_last 	486
_publ_section_title 	
;
Anti-Inflammatory Drugs. V. Tris(2-hydroxymethyl)methylammonium
(2,6-Dichlorophenyl)aminophenylacetate (TRISH.D)
;
_chemical_formula_moiety 	'C4 H12 N O3 1+, C14 H10 Cl2 N O2 1-'
_chemical_formula_sum 	'C18 H22 Cl2 N2 O5'
_chemical_formula_weight 	417.28
_symmetry_cell_setting 	'Monoclinic'
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'
_symmetry_space_group_name_H-M 	'P 21/a'
_cell_length_a 	10.152(3)
_cell_length_b 	9.407(3)
_cell_length_c 	19.448(8)
_cell_angle_alpha 	90.00
_cell_angle_beta 	90.12(3)
_cell_angle_gamma 	90.00
_cell_volume 	1857.3(11)
_cell_formula_units_Z 	4
_exptl_crystal_density_diffrn 	1.49
_exptl_crystal_density_meas 	1.48
_cell_measurement_temperature 	293(2)
_refine_ls_R_factor_obs 	0.0403
_refine_ls_wR_factor_obs 	0.0670
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 Cl1 1 0.48159(9) 1.22060(9) 0.76043(4) 0.0480(2)
 Cl2 1 0.21631(8) 0.95171(8) 0.96459(4) 0.0416(2)
 N1 1 0.2917(3) 1.0072(3) 0.81480(13) 0.0333(7)
 H1 1 0.2902(26) 1.0456(31) 0.7761(15) 0.035(9)
 C1 1 0.2790(3) 0.8586(3) 0.81197(14) 0.0284(7)
 C2 1 0.1823(3) 0.8000(3) 0.76903(13) 0.0296(7)
 C3 1 0.1661(3) 0.6538(3) 0.7699(2) 0.0386(8)
 H2 1 0.1009(3) 0.6136(3) 0.7424(2) 0.046
 C4 1 0.2432(3) 0.5659(3) 0.8100(2) 0.0445(9)
 H3 1 0.2293(3) 0.4682(3) 0.8100(2) 0.053
 C5 1 0.3401(3) 0.6241(3) 0.8497(2) 0.0429(9)
 H4 1 0.3941(3) 0.5657(3) 0.8761(2) 0.052
 C6 1 0.3583(3) 0.7694(3) 0.85068(14) 0.0350(8)
 H5 1 0.4248(3) 0.8081(3) 0.87779(14) 0.042
 C7 1 0.3604(3) 1.0815(3) 0.86480(14) 0.0271(7)
 C8 1 0.3380(3) 1.0655(3) 0.93539(14) 0.0296(7)
 C9 1 0.4083(3) 1.1408(3) 0.98402(15) 0.0363(8)
 H6 1 0.3932(3) 1.1249(3) 1.03054(15) 0.044
 C10 1 0.5005(3) 1.2391(3) 0.9640(2) 0.0411(8)
 H7 1 0.5484(3) 1.2894(3) 0.9968(2) 0.049
 C11 1 0.5215(3) 1.2627(3) 0.8952(2) 0.0374(8)
 H8 1 0.5823(3) 1.3307(3) 0.8812(2) 0.045
 C12 1 0.4527(3) 1.1861(3) 0.84707(14) 0.0301(7)
 C13 1 0.0955(3) 0.8909(3) 0.72449(14) 0.0329(7)
 H9 1 0.0621(3) 0.9689(3) 0.75207(14) 0.039
 H10 1 0.0205(3) 0.8345(3) 0.70987(14) 0.039
 C14 1 0.1617(3) 0.9526(3) 0.66076(14) 0.0283(7)
 O1 1 0.2645(2) 1.0256(3) 0.66902(10) 0.0515(6)
 O2 1 0.1130(2) 0.9284(2) 0.60345(9) 0.0334(5)
 N2 1 0.2981(2) -0.0568(3) 0.49928(12) 0.0248(6)
 H11 1 0.2294(21) -0.0419(25) 0.5281(12) 0.033(8)
 H12 1 0.3615(23) 0.0064(26) 0.5114(15) 0.056(11)
 H13 1 0.3318(25) -0.1441(24) 0.5091(15) 0.055(10)
 C15 1 0.2588(3) -0.0408(3) 0.42534(13) 0.0230(6)
 C16 1 0.3769(3) -0.0770(3) 0.38128(14) 0.0323(7)
 H14 1 0.4066(3) -0.1729(3) 0.39123(14) 0.039
 H15 1 0.3533(3) -0.0719(3) 0.33299(14) 0.039
 C17 1 0.1449(3) -0.1408(3) 0.41176(14) 0.0303(7)
 H16 1 0.0683(3) -0.1084(3) 0.43707(14) 0.036
 H17 1 0.1232(3) -0.1386(3) 0.36317(14) 0.036
 C18 1 0.2181(3) 0.1132(3) 0.41267(14) 0.0279(7)
 H18 1 0.2943(3) 0.1739(3) 0.41947(14) 0.033
 H19 1 0.1905(3) 0.1230(3) 0.36513(14) 0.033
 O3 1 0.4786(2) 0.0215(2) 0.39602(12) 0.0441(6)
 H20 1 0.5426(25) 0.0018(34) 0.3764(15) 0.040(11)
 O4 1 0.1745(2) -0.2823(2) 0.43129(11) 0.0377(5)
 H21 1 0.2055(34) -0.3265(37) 0.3981(15) 0.069(14)
 O5 1 0.1150(2) 0.1612(2) 0.45579(10) 0.0312(5)
 H22 1 0.0466(23) 0.1418(30) 0.4358(13) 0.024(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
 Cl1 C12 . 1.741(3)
 Cl2 C8 . 1.731(3)
 N1 C7 . 1.385(3)
 N1 C1 . 1.404(4)
 N1 H1 . 0.83(3)
 C1 C6 . 1.384(4)
 C1 C2 . 1.401(4)
 C2 C3 . 1.385(4)
 C2 C13 . 1.502(4)
 C3 C4 . 1.380(4)
 C3 H2 . 0.93
 C4 C5 . 1.365(4)
 C4 H3 . 0.93
 C5 C6 . 1.380(4)
 C5 H4 . 0.93
 C6 H5 . 0.93
 C7 C8 . 1.400(4)
 C7 C12 . 1.403(4)
 C8 C9 . 1.379(4)
 C9 C10 . 1.373(4)
 C9 H6 . 0.93
 C10 C11 . 1.374(4)
 C10 H7 . 0.93
 C11 C12 . 1.371(4)
 C11 H8 . 0.93
 C13 C14 . 1.526(4)
 C13 H9 . 0.97
 C13 H10 . 0.97
 C14 O2 . 1.240(3)
 C14 O1 . 1.259(3)
 N2 C15 . 1.499(3)
 N2 H11 . 0.91(2)
 N2 H12 . 0.91(2)
 N2 H13 . 0.91(2)
 C15 C17 . 1.513(4)
 C15 C16 . 1.515(4)
 C15 C18 . 1.526(4)
 C16 O3 . 1.416(3)
 C16 H14 . 0.97
 C16 H15 . 0.97
 C17 O4 . 1.416(3)
 C17 H16 . 0.97
 C17 H17 . 0.97
 C18 O5 . 1.416(3)
 C18 H18 . 0.97
 C18 H19 . 0.97
 O3 H20 . 0.78(2)
 O4 H21 . 0.83(2)
 O5 H22 . 0.82(2)
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
 Cl1 0.0653(6) -0.0138(5) 0.0091(4) 0.0452(5) 0.0021(4) 0.0337(4)
 Cl2 0.0464(5) -0.0041(4) 0.0079(4) 0.0392(5) 0.0059(4) 0.0391(4)
 N1 0.048(2) -0.0086(13) -0.0083(13) 0.028(2) 0.0061(12) 0.0247(14)
 C1 0.036(2) -0.0013(15) 0.0051(14) 0.025(2) 0.0009(13) 0.024(2)
 C2 0.032(2) -0.0048(15) 0.0045(13) 0.032(2) 0.0007(13) 0.025(2)
 C3 0.046(2) -0.011(2) 0.003(2) 0.034(2) -0.0056(15) 0.036(2)
 C4 0.059(2) 0.001(2) 0.010(2) 0.028(2) -0.001(2) 0.046(2)
 C5 0.055(2) 0.015(2) 0.004(2) 0.036(2) 0.004(2) 0.038(2)
 C6 0.039(2) 0.000(2) -0.0009(15) 0.034(2) -0.0020(15) 0.032(2)
 C7 0.030(2) 0.0023(14) -0.0045(12) 0.024(2) -0.0033(13) 0.028(2)
 C8 0.032(2) -0.0004(15) 0.0002(13) 0.027(2) 0.0027(14) 0.030(2)
 C9 0.047(2) 0.005(2) -0.0046(15) 0.036(2) -0.0014(15) 0.027(2)
 C10 0.048(2) -0.005(2) -0.009(2) 0.037(2) -0.0064(15) 0.038(2)
 C11 0.035(2) -0.004(2) 0.000(2) 0.032(2) -0.003(2) 0.045(2)
 C12 0.034(2) 0.0042(15) 0.0011(14) 0.028(2) -0.0020(13) 0.028(2)
 C13 0.027(2) -0.0074(15) -0.0034(13) 0.041(2) -0.0021(14) 0.031(2)
 C14 0.028(2) -0.0003(15) -0.0001(13) 0.027(2) 0.0004(14) 0.030(2)
 O1 0.0557(15) -0.0326(14) -0.0065(11) 0.067(2) 0.0092(11) 0.0317(12)
 O2 0.0272(11) -0.0029(10) -0.0026(9) 0.0456(14) -0.0034(10) 0.0273(11)
 N2 0.0248(14) -0.0026(13) -0.0011(11) 0.0242(14) -0.0013(12) 0.0252(13)
 C15 0.026(2) 0.0032(13) -0.0010(12) 0.0213(15) 0.0005(12) 0.0219(14)
 C16 0.032(2) 0.005(2) 0.0028(13) 0.034(2) -0.0032(14) 0.031(2)
 C17 0.032(2) -0.0004(14) -0.0066(13) 0.026(2) -0.0030(14) 0.034(2)
 C18 0.026(2) 0.0005(14) 0.0001(13) 0.023(2) 0.0031(13) 0.035(2)
 O3 0.0229(12) -0.0024(12) 0.0106(11) 0.052(2) -0.0043(12) 0.0577(15)
 O4 0.0500(15) -0.0005(11) -0.0034(11) 0.0212(11) -0.0014(11) 0.0419(13)
 O5 0.0247(12) 0.0041(10) -0.0035(11) 0.0287(12) -0.0077(10) 0.0402(13)