##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
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data_global
_audit_creation_method     'form.cif (version 2.0)'
_journal_data_validation_number     ?
_journal_date_recd_electronic     2011-01-26
_journal_date_accepted     2011-01-31
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2011
_journal_volume     67
_journal_issue      3
_journal_page_first     o584
_journal_page_last     o584
_journal_paper_category     QO
_journal_coeditor_code     JH2262
loop_
    _publ_contact_author_name
    _publ_contact_author_address
    _publ_contact_author_email
    'Jineun Kim'
;
Department of Chemistry
Gyeongsang National University
Jinju 660-701
Republic of Korea
;
 jekim@gnu.ac.kr
    'Kim, Tae Ho'
;
Department of Chemistry and Research Institute of Natural Sciences
Gyeongsang National University,
Jinju 660-701
Republic of Korea
;
 thkim@gnu.ac.kr
_publ_contact_author_fax     '+82-55-758-5532'
_publ_contact_author_phone     '+82-55-751-6024'
_publ_section_title
;
Monocrotophos: dimethyl (<i>E</i>)-1-methyl-2-(methylcarbamoyl)ethenyl
phosphate
;
loop_
    _publ_author_name
    _publ_author_address
    'Cheon, Sanghun'
;
Department of Chemistry and Research Institute of Natural Sciences
Gyeongsang National University,
Jinju 660-701
Republic of Korea
;
    'Kim, Tae Ho'
;
Department of Chemistry and Research Institute of Natural Sciences
Gyeongsang National University,
Jinju 660-701
Republic of Korea
;
    'Park, Ki-Min'
;
Department of Chemistry and Research Institute of Natural Sciences
Gyeongsang National University,
Jinju 660-701
Republic of Korea
;
    'Kim, Jineun'
;
Department of Chemistry and Research Institute of Natural Sciences
Gyeongsang National University,
Jinju 660-701
Republic of Korea
;
data_I
_audit_creation_method     SHELXTL
_chemical_name_systematic
;
(2E)-3-[(dimethoxyphosphoryl)oxy]-N-methylbut-2-enamide
;
_chemical_name_common
;
dimethyl (<i>E</i>)-1-methyl-2-(methylcarbamoyl)ethenyl phosphate
;
_chemical_formula_moiety     'C7 H14 N O5 P'
_chemical_formula_sum     'C7 H14 N O5 P'
_chemical_formula_iupac     'C7 H14 N O5 P'
_chemical_formula_weight     223.16
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/n'
_symmetry_space_group_name_Hall     '-P 2yn'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x-1/2, -y-1/2, z-1/2'
_cell_length_a     10.0498(2)
_cell_length_b     11.3501(2)
_cell_length_c     10.4587(2)
_cell_angle_alpha     90.00
_cell_angle_beta     115.3770(10)
_cell_angle_gamma     90.00
_cell_volume     1077.87(4)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     9925
_cell_measurement_theta_min     2.35
_cell_measurement_theta_max     28.27
_cell_measurement_temperature     173(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.35
_exptl_crystal_size_mid     0.35
_exptl_crystal_size_min     0.25
_exptl_crystal_density_diffrn     1.375
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     472
_exptl_absorpt_coefficient_mu     0.253
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.9167
_exptl_absorpt_correction_T_max     0.9395
_exptl_special_details
;
;
_diffrn_ambient_temperature     173(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker APEXII CCD'
_diffrn_measurement_method     '\f and \w'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     17626
_diffrn_reflns_av_R_equivalents     0.0320
_diffrn_reflns_av_sigmaI/netI     0.0184
_diffrn_reflns_theta_min     2.35
_diffrn_reflns_theta_max     28.27
_diffrn_reflns_theta_full     28.27
_diffrn_measured_fraction_theta_max     1.000
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     -13
_diffrn_reflns_limit_h_max     13
_diffrn_reflns_limit_k_min     -15
_diffrn_reflns_limit_k_max     15
_diffrn_reflns_limit_l_min     -13
_diffrn_reflns_limit_l_max     13
_refine_special_details
;
Refinement of <i>F</i>^2^ against ALL reflections. The weighted <i>R</i>-factor
<i>wR</i> and goodness of fit <i>S</i> are based on <i>F</i>^2^, conventional
<i>R</i>-factors <i>R</i> are based on <i>F</i>, with <i>F</i> set to zero for
negative <i>F</i>^2^. The threshold expression of <i>F</i>^2^ >
\s(<i>F</i>^2^) is used only for calculating <i>R</i>-factors(gt) <i>etc</i>.
and is not relevant to the choice of reflections for refinement.
<i>R</i>-factors based on <i>F</i>^2^ are statistically about twice as large
as those based on <i>F</i>, and <i>R</i>- factors based on ALL data will be
even larger.
;
_reflns_number_total     2673
_reflns_number_gt     2411
_reflns_threshold_expression     I>2\s(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0428
_refine_ls_R_factor_gt     0.0396
_refine_ls_wR_factor_gt     0.1156
_refine_ls_wR_factor_ref     0.1186
_refine_ls_goodness_of_fit_ref     1.084
_refine_ls_restrained_S_all     1.084
_refine_ls_number_reflns     2673
_refine_ls_number_parameters     155
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[\s^2^(Fo^2^)+(0.0647P)^2^+0.3928P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     ?
_refine_ls_shift/su_max_lt     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.373
_refine_diff_density_min     -0.378
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0033 0.0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' 0.0061 0.0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'P' 'P' 0.1023 0.0942
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'APEX2 (Bruker, 2006)'
_computing_cell_refinement     'SAINT (Bruker, 2006)'
_computing_data_reduction     'SAINT (Bruker, 2006)'
_computing_structure_solution     'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXTL (Sheldrick, 2008'
_computing_molecular_graphics
                      'SHELXTL (Sheldrick, 2008 and DIAMOND (Brandenburg, 1998)'
_computing_publication_material     'SHELXTL (Sheldrick, 2008'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    P P1 0.72597(4) 0.12670(3) 0.30753(4) 0.02990(14) Uani d . 1 . .
    O O1 0.87089(17) 0.17794(17) 0.35222(16) 0.0442(4) Uani d P 0.833(2) A 1
    O O2 0.60357(16) 0.22189(12) 0.25429(17) 0.0421(4) Uani d P 0.833(2) A 1
    O O3 0.69477(16) 0.05711(13) 0.41970(14) 0.0404(4) Uani d P 0.833(2) A 1
    O O1' 0.8042(9) 0.2366(7) 0.2975(8) 0.0385(17) Uani d P 0.167(2) A 2
    O O2' 0.5877(7) 0.1471(7) 0.3323(7) 0.0414(18) Uani d P 0.167(2) A 2
    O O3' 0.8319(8) 0.0599(7) 0.4465(7) 0.0446(19) Uani d P 0.167(2) A 2
    O O4 0.68546(12) 0.03323(9) 0.18490(11) 0.0319(2) Uani d . 1 A .
    O O5 0.75176(15) 0.08602(13) -0.19560(13) 0.0486(3) Uani d . 1 A .
    N N1 0.55391(16) 0.20368(14) -0.26018(15) 0.0423(3) Uani d . 1 A .
    H H1N 0.4883 0.2357 -0.2360 0.051 Uiso calc R 1 . .
    C C1 0.44938(19) 0.19657(18) 0.2069(2) 0.0494(4) Uani d . 1 . .
    H H1A 0.3929 0.2700 0.1787 0.074 Uiso calc PR 0.833(2) A 1
    H H1B 0.4335 0.1597 0.2840 0.074 Uiso calc PR 0.833(2) A 1
    H H1C 0.4168 0.1428 0.1259 0.074 Uiso calc PR 0.833(2) A 1
    H H1D 0.3692 0.2054 0.2359 0.074 Uiso calc PR 0.167(2) A 2
    H H1E 0.4189 0.1421 0.1267 0.074 Uiso calc PR 0.167(2) A 2
    H H1F 0.4726 0.2735 0.1790 0.074 Uiso calc PR 0.167(2) A 2
    C C2 0.7899(3) -0.0384(2) 0.4980(2) 0.0655(6) Uani d . 1 . .
    H H2A 0.7542 -0.0715 0.5641 0.098 Uiso calc PR 0.833(2) A 1
    H H2B 0.8904 -0.0087 0.5510 0.098 Uiso calc PR 0.833(2) A 1
    H H2C 0.7898 -0.0998 0.4321 0.098 Uiso calc PR 0.833(2) A 1
    H H2D 0.8730 -0.0660 0.5840 0.098 Uiso calc PR 0.167(2) A 2
    H H2E 0.7597 -0.1009 0.4265 0.098 Uiso calc PR 0.167(2) A 2
    H H2F 0.7073 -0.0181 0.5201 0.098 Uiso calc PR 0.167(2) A 2
    C C3 0.72637(16) 0.04930(12) 0.07257(14) 0.0284(3) Uani d . 1 . .
    C C4 0.86253(19) -0.01539(16) 0.09550(19) 0.0442(4) Uani d . 1 A .
    H H4A 0.8863 -0.0020 0.0151 0.066 Uiso calc R 1 . .
    H H4B 0.8477 -0.0998 0.1041 0.066 Uiso calc R 1 . .
    H H4C 0.9438 0.0128 0.1825 0.066 Uiso calc R 1 . .
    C C5 0.63716(16) 0.11200(13) -0.03706(15) 0.0298(3) Uani d . 1 A .
    H H5A 0.5546 0.1478 -0.0310 0.036 Uiso calc R 1 . .
    C C6 0.65555(17) 0.13105(13) -0.16923(16) 0.0324(3) Uani d . 1 . .
    C C7 0.5494(3) 0.2307(3) -0.3968(2) 0.0675(7) Uani d . 1 . .
    H H7A 0.4682 0.2854 -0.4472 0.101 Uiso calc R 1 A .
    H H7B 0.5341 0.1580 -0.4518 0.101 Uiso calc R 1 . .
    H H7C 0.6427 0.2670 -0.3841 0.101 Uiso calc R 1 . .
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    P1 0.0279(2) 0.0352(2) 0.0273(2) -0.00341(13) 0.01246(16) -0.00360(13)
    O1 0.0347(8) 0.0594(11) 0.0381(8) -0.0165(8) 0.0151(6) -0.0108(7)
    O2 0.0392(8) 0.0322(7) 0.0528(8) 0.0013(5) 0.0176(6) -0.0072(6)
    O3 0.0375(8) 0.0562(9) 0.0320(7) 0.0005(6) 0.0194(6) 0.0036(6)
    O1' 0.045(4) 0.034(4) 0.044(4) -0.014(3) 0.027(4) -0.011(3)
    O2' 0.027(3) 0.062(4) 0.039(4) 0.006(3) 0.019(3) -0.006(3)
    O3' 0.038(4) 0.053(4) 0.031(3) -0.004(3) 0.004(3) 0.005(3)
    O4 0.0373(6) 0.0325(5) 0.0290(5) -0.0056(4) 0.0172(4) -0.0023(4)
    O5 0.0465(7) 0.0676(8) 0.0418(7) 0.0217(6) 0.0284(6) 0.0121(6)
    N1 0.0413(7) 0.0568(8) 0.0342(7) 0.0167(6) 0.0214(6) 0.0118(6)
    C1 0.0347(8) 0.0538(10) 0.0550(11) 0.0079(7) 0.0149(7) -0.0083(8)
    C2 0.0593(13) 0.0810(15) 0.0554(12) 0.0133(11) 0.0237(10) 0.0319(11)
    C3 0.0318(7) 0.0271(6) 0.0287(6) -0.0031(5) 0.0152(5) -0.0037(5)
    C4 0.0429(9) 0.0498(9) 0.0429(9) 0.0172(7) 0.0214(7) 0.0102(7)
    C5 0.0287(7) 0.0333(7) 0.0305(7) 0.0020(5) 0.0156(6) -0.0014(5)
    C6 0.0318(7) 0.0369(7) 0.0298(7) 0.0020(5) 0.0147(6) 0.0005(5)
    C7 0.0618(13) 0.1063(19) 0.0439(10) 0.0368(13) 0.0317(10) 0.0331(11)
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    P1 O1 . 1.4472(14) ?
    P1 O1' . 1.501(7) ?
    P1 O2' . 1.536(6) ?
    P1 O2 . 1.5503(14) ?
    P1 O3 . 1.5536(13) ?
    P1 O4 . 1.5775(11) ?
    P1 O3' . 1.580(7) ?
    O2 C1 . 1.439(2) ?
    O3 C2 . 1.446(2) ?
    O2' C1 . 1.551(7) ?
    O3' C2 . 1.382(8) ?
    O4 C3 . 1.4130(16) ?
    O5 C6 . 1.2250(19) ?
    N1 C6 . 1.340(2) ?
    N1 C7 . 1.442(2) ?
    N1 H1N . 0.8800 ?
    C1 H1A . 0.9800 ?
    C1 H1B . 0.9800 ?
    C1 H1C . 0.9800 ?
    C1 H1D . 0.9800 ?
    C1 H1E . 0.9800 ?
    C1 H1F . 0.9800 ?
    C2 H2A . 0.9800 ?
    C2 H2B . 0.9800 ?
    C2 H2C . 0.9800 ?
    C2 H2D . 0.9800 ?
    C2 H2E . 0.9800 ?
    C2 H2F . 0.9800 ?
    C3 C5 . 1.321(2) ?
    C3 C4 . 1.479(2) ?
    C4 H4A . 0.9800 ?
    C4 H4B . 0.9800 ?
    C4 H4C . 0.9800 ?
    C5 C6 . 1.487(2) ?
    C5 H5A . 0.9500 ?
    C7 H7A . 0.9800 ?
    C7 H7B . 0.9800 ?
    C7 H7C . 0.9800 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O1 P1 O1' . . 37.3(3) ?
    O1 P1 O2' . . 138.0(3) ?
    O1' P1 O2' . . 115.2(4) ?
    O1 P1 O2 . . 111.70(10) ?
    O1' P1 O2 . . 75.8(3) ?
    O2' P1 O2 . . 47.1(3) ?
    O1 P1 O3 . . 117.47(9) ?
    O1' P1 O3 . . 139.1(3) ?
    O2' P1 O3 . . 57.3(3) ?
    O2 P1 O3 . . 103.86(8) ?
    O1 P1 O4 . . 113.96(8) ?
    O1' P1 O4 . . 117.5(3) ?
    O2' P1 O4 . . 107.5(3) ?
    O2 P1 O4 . . 106.74(7) ?
    O3 P1 O4 . . 101.93(7) ?
    O1 P1 O3' . . 73.0(3) ?
    O1' P1 O3' . . 107.2(4) ?
    O2' P1 O3' . . 102.6(4) ?
    O2 P1 O3' . . 141.6(3) ?
    O3 P1 O3' . . 48.4(3) ?
    O4 P1 O3' . . 105.2(3) ?
    C1 O2 P1 . . 123.79(13) ?
    C2 O3 P1 . . 120.71(13) ?
    P1 O2' C1 . . 117.4(5) ?
    C2 O3' P1 . . 123.3(5) ?
    C3 O4 P1 . . 121.57(9) ?
    C6 N1 C7 . . 121.65(15) ?
    C6 N1 H1N . . 119.2 ?
    C7 N1 H1N . . 119.2 ?
    O2 C1 O2' . . 48.6(3) ?
    O2 C1 H1A . . 109.5 ?
    O2' C1 H1A . . 139.2 ?
    O2 C1 H1B . . 109.5 ?
    O2' C1 H1B . . 63.5 ?
    H1A C1 H1B . . 109.5 ?
    O2 C1 H1C . . 109.5 ?
    O2' C1 H1C . . 110.6 ?
    H1A C1 H1C . . 109.5 ?
    H1B C1 H1C . . 109.5 ?
    O2 C1 H1D . . 141.2 ?
    O2' C1 H1D . . 109.5 ?
    H1A C1 H1D . . 63.8 ?
    H1B C1 H1D . . 49.0 ?
    H1C C1 H1D . . 108.5 ?
    O2 C1 H1E . . 108.4 ?
    O2' C1 H1E . . 109.5 ?
    H1A C1 H1E . . 110.5 ?
    H1B C1 H1E . . 109.5 ?
    H1C C1 H1E . . 1.2 ?
    H1D C1 H1E . . 109.5 ?
    O2 C1 H1F . . 64.3 ?
    O2' C1 H1F . . 109.5 ?
    H1A C1 H1F . . 48.2 ?
    H1B C1 H1F . . 140.3 ?
    H1C C1 H1F . . 109.3 ?
    H1D C1 H1F . . 109.5 ?
    H1E C1 H1F . . 109.5 ?
    O3' C2 O3 . . 54.0(3) ?
    O3' C2 H2A . . 148.2 ?
    O3 C2 H2A . . 109.5 ?
    O3' C2 H2B . . 61.9 ?
    O3 C2 H2B . . 109.5 ?
    H2A C2 H2B . . 109.5 ?
    O3' C2 H2C . . 102.0 ?
    O3 C2 H2C . . 109.5 ?
    H2A C2 H2C . . 109.5 ?
    H2B C2 H2C . . 109.5 ?
    O3' C2 H2D . . 109.5 ?
    O3 C2 H2D . . 148.9 ?
    H2A C2 H2D . . 69.9 ?
    H2B C2 H2D . . 47.5 ?
    H2C C2 H2D . . 99.4 ?
    O3' C2 H2E . . 109.5 ?
    O3 C2 H2E . . 101.3 ?
    H2A C2 H2E . . 100.0 ?
    H2B C2 H2E . . 126.0 ?
    H2C C2 H2E . . 16.6 ?
    H2D C2 H2E . . 109.5 ?
    O3' C2 H2F . . 109.5 ?
    O3 C2 H2F . . 62.3 ?
    H2A C2 H2F . . 47.2 ?
    H2B C2 H2F . . 123.9 ?
    H2C C2 H2F . . 126.0 ?
    H2D C2 H2F . . 109.5 ?
    H2E C2 H2F . . 109.5 ?
    C5 C3 O4 . . 117.41(13) ?
    C5 C3 C4 . . 130.16(14) ?
    O4 C3 C4 . . 112.32(12) ?
    C3 C4 H4A . . 109.5 ?
    C3 C4 H4B . . 109.5 ?
    H4A C4 H4B . . 109.5 ?
    C3 C4 H4C . . 109.5 ?
    H4A C4 H4C . . 109.5 ?
    H4B C4 H4C . . 109.5 ?
    C3 C5 C6 . . 125.23(13) ?
    C3 C5 H5A . . 117.4 ?
    C6 C5 H5A . . 117.4 ?
    O5 C6 N1 . . 122.15(15) ?
    O5 C6 C5 . . 124.98(14) ?
    N1 C6 C5 . . 112.87(13) ?
    N1 C7 H7A . . 109.5 ?
    N1 C7 H7B . . 109.5 ?
    H7A C7 H7B . . 109.5 ?
    N1 C7 H7C . . 109.5 ?
    H7A C7 H7C . . 109.5 ?
    H7B C7 H7C . . 109.5 ?
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    O1 P1 O2 C1 . . . . -178.29(15) ?
    O1' P1 O2 C1 . . . . 171.5(3) ?
    O2' P1 O2 C1 . . . . -42.1(4) ?
    O3 P1 O2 C1 . . . . -50.73(17) ?
    O4 P1 O2 C1 . . . . 56.53(16) ?
    O3' P1 O2 C1 . . . . -88.6(5) ?
    O1 P1 O3 C2 . . . . -54.1(2) ?
    O1' P1 O3 C2 . . . . -93.8(5) ?
    O2' P1 O3 C2 . . . . 174.5(4) ?
    O2 P1 O3 C2 . . . . -178.02(16) ?
    O4 P1 O3 C2 . . . . 71.16(17) ?
    O3' P1 O3 C2 . . . . -28.7(4) ?
    O1 P1 O2' C1 . . . . 109.6(5) ?
    O1' P1 O2' C1 . . . . 71.9(6) ?
    O2 P1 O2' C1 . . . . 35.6(3) ?
    O3 P1 O2' C1 . . . . -154.4(7) ?
    O4 P1 O2' C1 . . . . -61.2(6) ?
    O3' P1 O2' C1 . . . . -171.9(5) ?
    O1 P1 O3' C2 . . . . -172.4(7) ?
    O1' P1 O3' C2 . . . . 172.7(6) ?
    O2' P1 O3' C2 . . . . 51.0(7) ?
    O2 P1 O3' C2 . . . . 84.0(7) ?
    O3 P1 O3' C2 . . . . 31.1(4) ?
    O4 P1 O3' C2 . . . . -61.4(6) ?
    O1 P1 O4 C3 . . . . -38.76(15) ?
    O1' P1 O4 C3 . . . . 2.6(4) ?
    O2' P1 O4 C3 . . . . 134.5(3) ?
    O2 P1 O4 C3 . . . . 85.04(12) ?
    O3 P1 O4 C3 . . . . -166.34(11) ?
    O3' P1 O4 C3 . . . . -116.6(3) ?
    P1 O2 C1 O2' . . . . 40.5(4) ?
    P1 O2' C1 O2 . . . . -37.8(3) ?
    P1 O3' C2 O3 . . . . -30.9(4) ?
    P1 O3 C2 O3' . . . . 30.5(4) ?
    P1 O4 C3 C5 . . . . -85.84(15) ?
    P1 O4 C3 C4 . . . . 97.63(14) ?
    O4 C3 C5 C6 . . . . -175.23(13) ?
    C4 C3 C5 C6 . . . . 0.6(3) ?
    C7 N1 C6 O5 . . . . 1.7(3) ?
    C7 N1 C6 C5 . . . . -177.96(19) ?
    C3 C5 C6 O5 . . . . 3.9(3) ?
    C3 C5 C6 N1 . . . . -176.46(15) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    N1 H1N O1 4_565 0.88 2.03 2.902(2) 169 y
    C4 H4B O2 2_645 0.98 2.43 3.319(2) 151 y