#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/07/8100754.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_8100754
loop_
_publ_author_name
'Tinant, Bernard'
'Declercq, Jean-Paul'
'Mulatier, Jean-Christophe'
'Dutasta, Jean-Pierre'
_publ_section_title
;
Crystal structure of ethyl-{3-thioxo-2-(3-thioxo-11,14,17,20-tetraoxa-
2,4-diaza-3λ⁵-phospha-tricyclo [19.4.0.0^5,10^]pentacosa-1
(25),5(10),6,8,21,23-hexaene-3-yl)-11,14,17,20-tetraoxa-2,4-diaza-
3λ⁵-phospha-tricyclo-[19.4.0.0^5,10^]pentacosa-1(25),5(10),
6,8,21,23-hexaene-3-yl}-amine monohydrate, (C₃₈H₄₉N₅O₈P₂S₂) 
· H₂O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              510
_journal_page_last               512
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C38 H49 N5 O8 P2 S2, H2 O'
_chemical_formula_structural     '(C38 H49 N5 O8 P2 S2) . H2 O'
_chemical_formula_sum            'C38 H51 N5 O9 P2 S2'
_chemical_formula_weight         847.90
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                79.23(2)
_cell_angle_beta                 84.09(2)
_cell_angle_gamma                71.35(3)
_cell_formula_units_Z            2
_cell_length_a                   9.444(2)
_cell_length_b                   11.017(3)
_cell_length_c                   21.138(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2044.9(9)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.377
_cod_database_code               8100754
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
N1 N 0.5086(3) 0.6109(3) 0.80660(13) 0.0491(7) Uani 1 d . .
P2 P 0.69700(10) 0.56247(9) 0.78928(5) 0.0531(3) Uani 1 d . .
N3 N 0.7564(3) 0.4027(3) 0.8005(2) 0.0583(8) Uani 1 d D .
C4 C 0.8425(4) 0.3152(4) 0.8511(2) 0.0618(9) Uani 1 d . .
C5 C 0.9792(5) 0.2288(4) 0.8342(2) 0.0702(11) Uani 1 d . .
O6 O 1.0200(3) 0.2431(3) 0.7698(2) 0.0784(9) Uani 1 d . .
C7 C 1.1353(5) 0.1403(4) 0.7469(3) 0.0798(13) Uani 1 d . .
H7A H 1.1088(5) 0.0605(4) 0.7571(3) 0.107(3) Uiso 1 calc R .
H7B H 1.2280(5) 0.1267(4) 0.7671(3) 0.107(3) Uiso 1 calc R .
C8 C 1.1538(5) 0.1768(5) 0.6757(3) 0.090(2) Uani 1 d . .
H8A H 1.1799(5) 0.2568(5) 0.6662(3) 0.107(3) Uiso 1 calc R .
H8B H 1.2355(5) 0.1095(5) 0.6593(3) 0.107(3) Uiso 1 calc R .
O9 O 1.0208(4) 0.1940(3) 0.6434(2) 0.0836(9) Uani 1 d . .
C10 C 0.9332(6) 0.3251(4) 0.6282(2) 0.0804(13) Uani 1 d . .
H10A H 0.9748(6) 0.3664(4) 0.5895(2) 0.107(3) Uiso 1 calc R .
H10B H 0.9337(6) 0.3710(4) 0.6631(2) 0.107(3) Uiso 1 calc R .
C11 C 0.7772(5) 0.3315(5) 0.6181(2) 0.0753(12) Uani 1 d . .
H11A H 0.7251(5) 0.4164(5) 0.5950(2) 0.107(3) Uiso 1 calc R .
H11B H 0.7788(5) 0.2669(5) 0.5923(2) 0.107(3) Uiso 1 calc R .
O12 O 0.7005(3) 0.3085(3) 0.67839(13) 0.0644(7) Uani 1 d . .
C13 C 0.5511(5) 0.3140(4) 0.6711(2) 0.0702(11) Uani 1 d . .
H13A H 0.5502(5) 0.2436(4) 0.6497(2) 0.107(3) Uiso 1 calc R .
H13B H 0.4997(5) 0.3955(4) 0.6448(2) 0.107(3) Uiso 1 calc R .
C14 C 0.4735(5) 0.3029(4) 0.7362(2) 0.0698(11) Uani 1 d . .
H14A H 0.3755(5) 0.2945(4) 0.7328(2) 0.107(3) Uiso 1 calc R .
H14B H 0.5312(5) 0.2270(4) 0.7644(2) 0.107(3) Uiso 1 calc R .
O15 O 0.4594(3) 0.4174(2) 0.76123(12) 0.0595(6) Uani 1 d . .
C16 C 0.4229(4) 0.4197(4) 0.8255(2) 0.0570(9) Uani 1 d . .
C17 C 0.4470(4) 0.5201(3) 0.8495(2) 0.0536(8) Uani 1 d . .
P18 P 0.38775(9) 0.74928(8) 0.76801(4) 0.0483(3) Uani 1 d . .
N19 N 0.4690(3) 0.8621(3) 0.76447(15) 0.0539(7) Uani 1 d D .
C20 C 0.5222(4) 0.8978(3) 0.8159(2) 0.0568(9) Uani 1 d . .
C21 C 0.6400(5) 0.9518(4) 0.8031(2) 0.0637(10) Uani 1 d . .
O22 O 0.6904(3) 0.9633(3) 0.74053(15) 0.0708(7) Uani 1 d . .
C23 C 0.8342(5) 0.9856(4) 0.7250(3) 0.0768(12) Uani 1 d . .
H23A H 0.8971(5) 0.9502(4) 0.7617(3) 0.107(3) Uiso 1 calc R .
H23B H 0.8207(5) 1.0780(4) 0.7145(3) 0.107(3) Uiso 1 calc R .
C24 C 0.9050(5) 0.9217(5) 0.6696(3) 0.0839(14) Uani 1 d . .
H24A H 1.0029(5) 0.9333(5) 0.6595(3) 0.107(3) Uiso 1 calc R .
H24B H 0.9187(5) 0.8293(5) 0.6808(3) 0.107(3) Uiso 1 calc R .
O25 O 0.8178(4) 0.9727(4) 0.6153(2) 0.0930(10) Uani 1 d . .
C26 C 0.8901(7) 0.8998(9) 0.5631(4) 0.143(3) Uani 1 d . .
H26A H 0.9855(7) 0.9151(9) 0.5508(4) 0.107(3) Uiso 1 calc R .
H26B H 0.9100(7) 0.8078(9) 0.5793(4) 0.107(3) Uiso 1 calc R .
C27 C 0.8066(8) 0.9319(9) 0.5087(4) 0.133(3) Uani 1 d . .
H27A H 0.8710(8) 0.8949(9) 0.4739(4) 0.107(3) Uiso 1 calc R .
H27B H 0.7756(8) 1.0256(9) 0.4962(4) 0.107(3) Uiso 1 calc R .
O28 O 0.6761(4) 0.8899(4) 0.5154(2) 0.1011(12) Uani 1 d . .
C29 C 0.7036(7) 0.7616(6) 0.5086(3) 0.101(2) Uani 1 d . .
H29A H 0.7623(7) 0.7047(6) 0.5437(3) 0.107(3) Uiso 1 calc R .
H29B H 0.7605(7) 0.7455(6) 0.4685(3) 0.107(3) Uiso 1 calc R .
C30 C 0.5589(6) 0.7331(5) 0.5087(2) 0.0861(14) Uani 1 d . .
H30A H 0.4968(6) 0.7939(5) 0.4756(2) 0.107(3) Uiso 1 calc R .
H30B H 0.5778(6) 0.6460(5) 0.4998(2) 0.107(3) Uiso 1 calc R .
O31 O 0.4848(4) 0.7446(3) 0.57007(13) 0.0801(9) Uani 1 d . .
C32 C 0.3763(5) 0.6855(4) 0.5894(2) 0.0657(10) Uani 1 d . .
C33 C 0.3261(4) 0.6862(3) 0.6542(2) 0.0558(9) Uani 1 d . .
N34 N 0.3922(4) 0.7483(3) 0.68975(15) 0.0584(8) Uani 1 d D .
C35 C 0.7944(5) 0.3109(5) 0.9152(2) 0.0798(13) Uani 1 d . .
H35 H 0.7025(5) 0.3670(5) 0.9267(2) 0.107(3) Uiso 1 calc R .
C36 C 0.8825(7) 0.2233(6) 0.9623(3) 0.099(2) Uani 1 d . .
H36 H 0.8496(7) 0.2209(6) 1.0054(3) 0.107(3) Uiso 1 calc R .
C37 C 1.0166(7) 0.1411(6) 0.9460(3) 0.105(2) Uani 1 d . .
H37 H 1.0766(7) 0.0848(6) 0.9782(3) 0.107(3) Uiso 1 calc R .
C38 C 1.0654(6) 0.1400(5) 0.8818(3) 0.093(2) Uani 1 d . .
H38 H 1.1551(6) 0.0803(5) 0.8708(3) 0.107(3) Uiso 1 calc R .
C39 C 0.3650(5) 0.3303(4) 0.8654(2) 0.0744(12) Uani 1 d . .
H39 H 0.3477(5) 0.2636(4) 0.8492(2) 0.107(3) Uiso 1 calc R .
C40 C 0.3333(6) 0.3422(5) 0.9301(2) 0.0864(14) Uani 1 d . .
H40 H 0.2953(6) 0.2823(5) 0.9574(2) 0.107(3) Uiso 1 calc R .
C41 C 0.3573(5) 0.4408(5) 0.9540(2) 0.0767(12) Uani 1 d . .
H41 H 0.3348(5) 0.4477(5) 0.9973(2) 0.107(3) Uiso 1 calc R .
C42 C 0.4148(4) 0.5304(4) 0.9140(2) 0.0649(10) Uani 1 d . .
H42 H 0.4317(4) 0.5969(4) 0.9305(2) 0.107(3) Uiso 1 calc R .
C43 C 0.4631(5) 0.8810(4) 0.8787(2) 0.0723(11) Uani 1 d . .
H43 H 0.3836(5) 0.8469(4) 0.8880(2) 0.107(3) Uiso 1 calc R .
C44 C 0.5225(7) 0.9152(5) 0.9276(2) 0.0896(15) Uani 1 d . .
H44 H 0.4856(7) 0.9005(5) 0.9699(2) 0.107(3) Uiso 1 calc R .
C45 C 0.6344(7) 0.9699(6) 0.9139(3) 0.105(2) Uani 1 d . .
H45 H 0.6710(7) 0.9950(6) 0.9468(3) 0.107(3) Uiso 1 calc R .
C46 C 0.6947(6) 0.9889(5) 0.8518(3) 0.0872(14) Uani 1 d . .
H46 H 0.7714(6) 1.0263(5) 0.8430(3) 0.107(3) Uiso 1 calc R .
C47 C 0.3157(6) 0.6303(5) 0.5502(2) 0.0846(14) Uani 1 d . .
H47 H 0.3483(6) 0.6316(5) 0.5071(2) 0.107(3) Uiso 1 calc R .
C48 C 0.2088(6) 0.5740(5) 0.5741(3) 0.091(2) Uani 1 d . .
H48 H 0.1688(6) 0.5366(5) 0.5473(3) 0.107(3) Uiso 1 calc R .
C49 C 0.1593(5) 0.5717(5) 0.6376(3) 0.0828(14) Uani 1 d . .
H49 H 0.0863(5) 0.5325(5) 0.6537(3) 0.107(3) Uiso 1 calc R .
C50 C 0.2182(4) 0.6279(4) 0.6778(2) 0.0654(10) Uani 1 d . .
H50 H 0.1846(4) 0.6262(4) 0.7208(2) 0.107(3) Uiso 1 calc R .
S51 S 0.75329(12) 0.63285(10) 0.70307(5) 0.0695(3) Uani 1 d . .
S52 S 0.19186(10) 0.77845(10) 0.81038(5) 0.0678(3) Uani 1 d . .
N53 N 0.7581(3) 0.5990(3) 0.8492(2) 0.0571(8) Uani 1 d D .
C54 C 0.9162(5) 0.5944(5) 0.8493(2) 0.0811(13) Uani 1 d . .
H54A H 0.9352(5) 0.6625(5) 0.8166(2) 0.107(3) Uiso 1 calc R .
H54B H 0.9810(5) 0.5115(5) 0.8394(2) 0.107(3) Uiso 1 calc R .
C55 C 0.9488(7) 0.6118(7) 0.9133(3) 0.112(2) Uani 1 d . .
H55A H 1.0516(7) 0.6088(7) 0.9132(3) 0.107(3) Uiso 1 calc R .
H55B H 0.9310(7) 0.5437(7) 0.9455(3) 0.107(3) Uiso 1 calc R .
H55C H 0.8851(7) 0.6943(7) 0.9228(3) 0.107(3) Uiso 1 calc R .
O56 O 0.5036(4) 0.9952(4) 0.6293(2) 0.0762(8) Uani 1 d D .
H3 H 0.7561(65) 0.3795(53) 0.7652(18) 0.107(3) Uiso 1 d D .
H19 H 0.4977(61) 0.8988(49) 0.7298(18) 0.107(3) Uiso 1 d D .
H34 H 0.4696(44) 0.7645(51) 0.6701(24) 0.107(3) Uiso 1 d D .
H53 H 0.7138(59) 0.6718(31) 0.8535(27) 0.107(3) Uiso 1 d D .
H56A H 0.4819(67) 0.9673(56) 0.6016(23) 0.107(3) Uiso 1 d D .
H56B H 0.5855(38) 0.9931(57) 0.6354(28) 0.107(3) Uiso 1 d 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
N1 C17 1.444(4) . ?
N1 P18 1.705(3) . ?
N1 P2 1.707(3) . ?
P2 N53 1.609(3) . ?
P2 N3 1.646(3) . ?
P2 S51 1.9341(14) . ?
N3 C4 1.424(5) . ?
N3 H3 0.83(3) . ?
C4 C35 1.379(6) . ?
C4 C5 1.395(6) . ?
C5 O6 1.369(5) . ?
C5 C38 1.387(6) . ?
O6 C7 1.418(5) . ?
C7 C8 1.491(7) . ?
C7 H7A 0.97 . ?
C7 H7B 0.97 . ?
C8 O9 1.434(6) . ?
C8 H8A 0.97 . ?
C8 H8B 0.97 . ?
O9 C10 1.411(5) . ?
C10 C11 1.488(7) . ?
C10 H10A 0.97 . ?
C10 H10B 0.97 . ?
C11 O12 1.421(5) . ?
C11 H11A 0.97 . ?
C11 H11B 0.97 . ?
O12 C13 1.416(5) . ?
C13 C14 1.494(6) . ?
C13 H13A 0.97 . ?
C13 H13B 0.97 . ?
C14 O15 1.420(5) . ?
C14 H14A 0.97 . ?
C14 H14B 0.97 . ?
O15 C16 1.370(4) . ?
C16 C39 1.386(5) . ?
C16 C17 1.388(5) . ?
C17 C42 1.384(5) . ?
P18 N19 1.644(3) . ?
P18 N34 1.653(3) . ?
P18 S52 1.9271(13) . ?
N19 C20 1.410(5) . ?
N19 H19 0.83(3) . ?
C20 C43 1.389(6) . ?
C20 C21 1.402(6) . ?
C21 O22 1.357(5) . ?
C21 C46 1.376(6) . ?
O22 C23 1.450(5) . ?
C23 C24 1.469(7) . ?
C23 H23A 0.97 . ?
C23 H23B 0.97 . ?
C24 O25 1.404(6) . ?
C24 H24A 0.97 . ?
C24 H24B 0.97 . ?
O25 C26 1.466(8) . ?
C26 C27 1.387(9) . ?
C26 H26A 0.97 . ?
C26 H26B 0.97 . ?
C27 O28 1.434(7) . ?
C27 H27A 0.97 . ?
C27 H27B 0.97 . ?
O28 C29 1.386(6) . ?
C29 C30 1.496(8) . ?
C29 H29A 0.97 . ?
C29 H29B 0.97 . ?
C30 O31 1.416(5) . ?
C30 H30A 0.97 . ?
C30 H30B 0.97 . ?
O31 C32 1.372(5) . ?
C32 C47 1.376(6) . ?
C32 C33 1.403(5) . ?
C33 C50 1.376(5) . ?
C33 N34 1.408(5) . ?
N34 H34 0.86(3) . ?
C35 C36 1.383(7) . ?
C35 H35 0.93 . ?
C36 C37 1.355(8) . ?
C36 H36 0.93 . ?
C37 C38 1.389(8) . ?
C37 H37 0.93 . ?
C38 H38 0.93 . ?
C39 C40 1.390(6) . ?
C39 H39 0.93 . ?
C40 C41 1.369(7) . ?
C40 H40 0.93 . ?
C41 C42 1.386(6) . ?
C41 H41 0.93 . ?
C42 H42 0.93 . ?
C43 C44 1.387(7) . ?
C43 H43 0.93 . ?
C44 C45 1.357(8) . ?
C44 H44 0.93 . ?
C45 C46 1.383(8) . ?
C45 H45 0.93 . ?
C46 H46 0.93 . ?
C47 C48 1.356(8) . ?
C47 H47 0.93 . ?
C48 C49 1.374(7) . ?
C48 H48 0.93 . ?
C49 C50 1.388(6) . ?
C49 H49 0.93 . ?
C50 H50 0.93 . ?
N53 C54 1.477(5) . ?
N53 H53 0.79(3) . ?
C54 C55 1.478(7) . ?
C54 H54A 0.97 . ?
C54 H54B 0.97 . ?
C55 H55A 0.96 . ?
C55 H55B 0.96 . ?
C55 H55C 0.96 . ?
O56 H56A 0.78(3) . ?
O56 H56B 0.79(3) . ?
