#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:23:41 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178386 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/08/4020894.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_4020894
loop_
_publ_author_name
'N. Satish Kumar'
'K. Praveen Kumar'
'K. V. P. Pavan Kumar'
'Praveen Kommana'
'Jagadese J. Vittal'
'K. C. Kumara Swamy'
_publ_section_title
;
 Diverse Modes of Reactivity of Dialkyl Azodicarboxylates
 with P(III) Compounds: Synthesis, Structure,
 and Reactivity of Products Other than the Morrison-Brunn-Huisgen
 Intermediate in a Mitsunobu-Type Reaction
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1880
_journal_page_last               1889
_journal_paper_doi               10.1021/jo035634d
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C36 H47 N2 O7 P S'
_chemical_formula_weight         682.79
_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                90.00
_cell_angle_beta                 99.0500(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.7843(12)
_cell_length_b                   10.6218(6)
_cell_length_c                   16.7361(10)
_cell_measurement_temperature    298(2)
_cell_volume                     3648.8(4)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.243
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      'P 21/c'
_cod_database_code               4020894
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P S 0.26405(3) 0.01907(6) 0.29729(4) 0.0383(2) Uani 1 d . . .
S P 0.18951(3) 0.10463(7) 0.41145(4) 0.0418(2) Uani 1 d . . .
O1 O 0.18876(7) 0.02541(15) 0.24649(10) 0.0370(4) Uani 1 d . . .
O2 O 0.27190(7) 0.17111(15) 0.28796(10) 0.0384(4) Uani 1 d . . .
O3 O 0.39609(9) 0.1748(2) 0.35606(12) 0.0573(5) Uani 1 d . . .
O4 O 0.39901(8) 0.09384(17) 0.48036(10) 0.0450(5) Uani 1 d . . .
O5 O 0.24569(8) -0.12650(15) 0.32757(10) 0.0407(4) Uani 1 d . . .
O6 O 0.26816(8) -0.27829(17) 0.41775(11) 0.0530(5) Uani 1 d . . .
O7 O 0.29578(8) -0.01673(17) 0.21952(10) 0.0420(4) Uani 1 d . . .
N1 N 0.32865(9) 0.01262(19) 0.37783(12) 0.0385(5) Uani 1 d . . .
N2 N 0.32977(10) -0.09418(19) 0.42843(13) 0.0449(6) Uani 1 d . . .
C1 C 0.13379(11) -0.0146(2) 0.27503(15) 0.0370(6) Uani 1 d . . .
C2 C 0.08621(12) -0.0832(2) 0.22529(16) 0.0418(6) Uani 1 d . . .
C3 C 0.03145(13) -0.1168(3) 0.25968(19) 0.0531(7) Uani 1 d . . .
H3 H -0.0015 -0.1618 0.2279 0.064 Uiso 1 calc R . .
C4 C 0.02333(13) -0.0874(3) 0.33765(19) 0.0538(8) Uani 1 d . . .
C5 C 0.07070(13) -0.0164(3) 0.38368(17) 0.0508(7) Uani 1 d . . .
H5 H 0.0658 0.0068 0.4360 0.061 Uiso 1 calc R . .
C6 C 0.12544(12) 0.0206(2) 0.35271(16) 0.0414(6) Uani 1 d . . .
C7 C 0.09286(13) -0.1178(3) 0.13795(17) 0.0486(7) Uani 1 d . . .
C8 C 0.09717(17) 0.0024(3) 0.08872(19) 0.0657(9) Uani 1 d . . .
H8A H 0.1347 0.0501 0.1121 0.099 Uiso 1 calc R . .
H8B H 0.0586 0.0520 0.0892 0.099 Uiso 1 calc R . .
H8C H 0.1009 -0.0193 0.0340 0.099 Uiso 1 calc R . .
C9 C 0.15310(16) -0.1988(3) 0.1365(2) 0.0676(9) Uani 1 d . . .
H9A H 0.1914 -0.1507 0.1563 0.101 Uiso 1 calc R . .
H9B H 0.1547 -0.2256 0.0821 0.101 Uiso 1 calc R . .
H9C H 0.1512 -0.2713 0.1704 0.101 Uiso 1 calc R . .
C10 C 0.03452(17) -0.1920(4) 0.0954(2) 0.0880(12) Uani 1 d . . .
H10A H 0.0410 -0.2115 0.0412 0.132 Uiso 1 calc R . .
H10B H -0.0043 -0.1426 0.0938 0.132 Uiso 1 calc R . .
H10C H 0.0302 -0.2687 0.1245 0.132 Uiso 1 calc R . .
C11 C -0.03650(16) -0.1293(4) 0.3715(2) 0.0870(12) Uani 1 d . . .
H11A H -0.0728 -0.0770 0.3500 0.131 Uiso 1 calc R . .
H11B H -0.0285 -0.1223 0.4294 0.131 Uiso 1 calc R . .
H11C H -0.0461 -0.2153 0.3565 0.131 Uiso 1 calc R . .
C12 C 0.18780(12) 0.2488(2) 0.35739(15) 0.0389(6) Uani 1 d . . .
C13 C 0.14783(12) 0.3474(3) 0.37370(16) 0.0453(6) Uani 1 d . . .
H13 H 0.1215 0.3379 0.4133 0.054 Uiso 1 calc R . .
C14 C 0.14689(13) 0.4591(3) 0.33171(16) 0.0464(7) Uani 1 d . . .
C15 C 0.18542(13) 0.4672(2) 0.27115(16) 0.0462(7) Uani 1 d . . .
H15 H 0.1841 0.5418 0.2418 0.055 Uiso 1 calc R . .
C16 C 0.22585(11) 0.3716(2) 0.25128(15) 0.0385(6) Uani 1 d . . .
C17 C 0.22773(11) 0.2621(2) 0.29867(15) 0.0362(6) Uani 1 d . . .
C18 C 0.10601(16) 0.5697(3) 0.3488(2) 0.0664(9) Uani 1 d . . .
H18A H 0.0916 0.5578 0.4001 0.100 Uiso 1 calc R . .
H18B H 0.0689 0.5765 0.3070 0.100 Uiso 1 calc R . .
H18C H 0.1315 0.6453 0.3504 0.100 Uiso 1 calc R . .
C19 C 0.26526(14) 0.3855(3) 0.18215(17) 0.0483(7) Uani 1 d . . .
C20 C 0.24814(16) 0.5059(3) 0.13344(19) 0.0606(8) Uani 1 d . . .
H20A H 0.2028 0.5046 0.1103 0.091 Uiso 1 calc R . .
H20B H 0.2741 0.5113 0.0910 0.091 Uiso 1 calc R . .
H20C H 0.2567 0.5776 0.1684 0.091 Uiso 1 calc R . .
C21 C 0.25138(18) 0.2762(3) 0.12246(19) 0.0715(10) Uani 1 d . . .
H21A H 0.2654 0.1987 0.1493 0.107 Uiso 1 calc R . .
H21B H 0.2746 0.2890 0.0779 0.107 Uiso 1 calc R . .
H21C H 0.2055 0.2721 0.1028 0.107 Uiso 1 calc R . .
C22 C 0.33789(15) 0.3911(4) 0.2187(2) 0.0758(11) Uani 1 d . . .
H22A H 0.3461 0.4653 0.2515 0.114 Uiso 1 calc R . .
H22B H 0.3637 0.3937 0.1759 0.114 Uiso 1 calc R . .
H22C H 0.3492 0.3178 0.2515 0.114 Uiso 1 calc R . .
C23 C 0.37635(12) 0.1019(2) 0.40164(16) 0.0411(6) Uani 1 d . . .
C24 C 0.45361(13) 0.1761(3) 0.51105(17) 0.0517(7) Uani 1 d . . .
H24 H 0.4845 0.1767 0.4724 0.062 Uiso 1 calc R . .
C25 C 0.48560(15) 0.1167(3) 0.58826(19) 0.0676(9) Uani 1 d . . .
H25A H 0.4598 0.1323 0.6300 0.101 Uiso 1 calc R . .
H25B H 0.5282 0.1522 0.6037 0.101 Uiso 1 calc R . .
H25C H 0.4893 0.0276 0.5805 0.101 Uiso 1 calc R . .
C26 C 0.4296(2) 0.3067(4) 0.5199(3) 0.0989(14) Uani 1 d . . .
H26A H 0.4152 0.3420 0.4674 0.148 Uiso 1 calc R . .
H26B H 0.4642 0.3573 0.5482 0.148 Uiso 1 calc R . .
H26C H 0.3939 0.3049 0.5500 0.148 Uiso 1 calc R . .
C27 C 0.28395(12) -0.1650(2) 0.39478(15) 0.0410(6) Uani 1 d . . .
C28 C 0.31204(14) -0.3381(3) 0.48314(19) 0.0579(8) Uani 1 d . . .
H28 H 0.3194 -0.2815 0.5299 0.069 Uiso 1 calc R . .
C29 C 0.27635(17) -0.4534(3) 0.5043(2) 0.0708(9) Uani 1 d . . .
H29A H 0.2342 -0.4296 0.5158 0.106 Uiso 1 calc R . .
H29B H 0.3007 -0.4930 0.5511 0.106 Uiso 1 calc R . .
H29C H 0.2713 -0.5111 0.4596 0.106 Uiso 1 calc R . .
C30 C 0.37533(18) -0.3688(4) 0.4576(3) 0.1190(19) Uani 1 d . . .
H30A H 0.3680 -0.4198 0.4097 0.178 Uiso 1 calc R . .
H30B H 0.4020 -0.4142 0.5001 0.178 Uiso 1 calc R . .
H30C H 0.3969 -0.2924 0.4466 0.178 Uiso 1 calc R . .
C31 C 0.35557(12) -0.0763(2) 0.21816(15) 0.0388(6) Uani 1 d . . .
C32 C 0.40774(14) -0.0055(3) 0.20710(18) 0.0550(8) Uani 1 d . . .
H32 H 0.4053 0.0819 0.2070 0.066 Uiso 1 calc R . .
C33 C 0.46462(15) -0.0659(4) 0.1960(2) 0.0730(10) Uani 1 d . . .
H33 H 0.5007 -0.0184 0.1881 0.088 Uiso 1 calc R . .
C34 C 0.46853(18) -0.1930(5) 0.1966(2) 0.0833(13) Uani 1 d . . .
H34 H 0.5068 -0.2326 0.1882 0.100 Uiso 1 calc R . .
C35 C 0.4155(2) -0.2637(4) 0.2098(3) 0.0885(12) Uani 1 d . . .
H35 H 0.4182 -0.3511 0.2113 0.106 Uiso 1 calc R . .
C36 C 0.35876(15) -0.2047(3) 0.2205(2) 0.0637(9) Uani 1 d . . .
H36 H 0.3228 -0.2517 0.2293 0.076 Uiso 1 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
P O7 1.5949(18) . ?
P O2 1.6331(17) . ?
P O1 1.6605(15) . ?
P O5 1.6894(17) . ?
P N1 1.7479(19) . ?
P S 2.7942(10) . ?
S C6 1.768(3) . ?
S C12 1.776(3) . ?
O1 C1 1.373(3) . ?
O2 C17 1.364(3) . ?
O3 C23 1.203(3) . ?
O4 C23 1.330(3) . ?
O4 C24 1.460(3) . ?
O5 C27 1.335(3) . ?
O6 C27 1.320(3) . ?
O6 C28 1.456(3) . ?
O7 C31 1.398(3) . ?
N1 C23 1.384(3) . ?
N1 N2 1.414(3) . ?
N2 C27 1.273(3) . ?
C1 C6 1.390(4) . ?
C1 C2 1.394(3) . ?
C2 C3 1.400(4) . ?
C2 C7 1.534(4) . ?
C3 C4 1.378(4) . ?
C4 C5 1.376(4) . ?
C4 C11 1.512(4) . ?
C5 C6 1.379(4) . ?
C7 C9 1.523(4) . ?
C7 C10 1.525(4) . ?
C7 C8 1.530(4) . ?
C12 C17 1.390(4) . ?
C12 C13 1.391(4) . ?
C13 C14 1.378(4) . ?
C14 C15 1.390(4) . ?
C14 C18 1.503(4) . ?
C15 C16 1.391(4) . ?
C16 C17 1.405(4) . ?
C16 C19 1.526(4) . ?
C19 C20 1.529(4) . ?
C19 C21 1.529(4) . ?
C19 C22 1.538(4) . ?
C24 C26 1.489(5) . ?
C24 C25 1.496(4) . ?
C28 C30 1.482(5) . ?
C28 C29 1.502(4) . ?
C31 C32 1.356(4) . ?
C31 C36 1.366(4) . ?
C32 C33 1.383(4) . ?
C33 C34 1.353(5) . ?
C34 C35 1.380(6) . ?
C35 C36 1.372(4) . ?
