#------------------------------------------------------------------------------
#$Date: 2025-08-22 00:13:44 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301852 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/00/7060025.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_7060025
loop_
_publ_author_name
'Imrankhan, Mohammed'
'Shivashankar, Kalegowda'
_publ_section_title
;
 Iodine catalyzed one-pot four component synthesis of coumarinyl
 phosphoramidates via sequential addition of reactants
;
_journal_issue                   43
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18573
_journal_page_last               18578
_journal_paper_doi               10.1039/D0NJ04445H
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C14 H18 N O5 P'
_chemical_formula_sum            'C14 H18 N O5 P'
_chemical_formula_weight         311.26
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-02-12 deposited with the CCDC.	2020-09-30 downloaded from the CCDC.
;
_cell_angle_alpha                99.987(6)
_cell_angle_beta                 100.884(6)
_cell_angle_gamma                103.517(6)
_cell_formula_units_Z            4
_cell_length_a                   7.4224(12)
_cell_length_b                   14.193(2)
_cell_length_c                   17.094(3)
_cell_measurement_reflns_used    4477
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.25
_cell_volume                     1674.2(5)
_computing_cell_refinement       'SAINT (Bruker,1998)'
_computing_data_collection       'SMART (Bruker,1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart APEX CCD detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36364
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    0.183
_exptl_absorpt_correction_T_max  0.9731
_exptl_absorpt_correction_T_min  0.9714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS  (Bruker, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.597
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.949
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5896
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.949
_refine_ls_R_factor_all          0.1576
_refine_ls_R_factor_gt           0.1381
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.041
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4180
_refine_ls_wR_factor_ref         0.4399
_reflns_number_gt                4477
_reflns_number_total             5896
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            d0nj04445h2.cif
_cod_data_source_block           red
_cod_depositor_comments
;
       Adding full bibliography for 7060025.cif.

2024-06-28
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_moiety     'C28 H36 N2 O10 P2'
_cod_original_formula_sum        'C28 H36 N2 O10 P2'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     622.53
_cod_database_code               7060025
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P001 P 0.3725(2) 0.61217(10) 0.56411(8) 0.0485(5) Uani 1 1 d . . .
P002 P 0.4155(4) 0.13138(14) 1.05187(10) 0.0805(7) Uani 1 1 d . . .
O003 O 0.0501(5) 0.0382(3) 0.6572(2) 0.0562(10) Uani 1 1 d . . .
O004 O 0.3684(6) 0.5122(3) 0.5752(2) 0.0609(11) Uani 1 1 d . . .
O005 O 0.4542(6) 0.6942(3) 0.6451(2) 0.0662(11) Uani 1 1 d . . .
O006 O 0.1723(6) 0.6313(3) 0.5361(3) 0.0673(12) Uani 1 1 d . . .
O007 O 0.1750(6) 0.6478(3) 0.2048(3) 0.0758(13) Uani 1 1 d . . .
O008 O 0.4358(8) 0.0506(4) 1.0917(3) 0.0868(16) Uani 1 1 d . . .
N009 N 0.3958(8) 0.1037(4) 0.9571(3) 0.0631(14) Uani 1 1 d . . .
H009 H 0.3990 0.0436 0.9347 0.076 Uiso 1 1 calc R . .
N00A N 0.4841(7) 0.6404(4) 0.4952(3) 0.0613(13) Uani 1 1 d . . .
H00A H 0.5548 0.6024 0.4794 0.074 Uiso 1 1 calc R . .
O00B O 0.0067(8) -0.1105(3) 0.6826(3) 0.0913(15) Uani 1 1 d . . .
C00C C 0.2208(6) 0.1841(4) 0.7622(3) 0.0411(11) Uani 1 1 d . . .
C00D C 0.2861(7) 0.2888(4) 0.7831(3) 0.0445(11) Uani 1 1 d . . .
H00D H 0.3596 0.3214 0.8369 0.053 Uiso 1 1 calc R . .
C00E C 0.1181(6) 0.1398(4) 0.6830(3) 0.0451(12) Uani 1 1 d . . .
C00F C 0.3554(7) 0.7740(4) 0.3270(3) 0.0445(12) Uani 1 1 d . . .
C00G C 0.2563(6) 0.1227(4) 0.8187(3) 0.0430(11) Uani 1 1 d . . .
C00H C 0.4345(7) 0.8742(4) 0.3608(3) 0.0484(12) Uani 1 1 d . . .
H00H H 0.5047 0.8947 0.4162 0.058 Uiso 1 1 calc R . .
C00I C 0.3724(7) 0.1726(4) 0.9044(3) 0.0480(12) Uani 1 1 d . . .
H00A H 0.5002 0.2107 0.9017 0.058 Uiso 1 1 calc R . .
H00B H 0.3100 0.2206 0.9293 0.058 Uiso 1 1 calc R . .
C00J C 0.2563(7) 0.7464(4) 0.2445(4) 0.0526(13) Uani 1 1 d . . .
C00K C 0.0788(7) 0.1930(5) 0.6231(3) 0.0540(14) Uani 1 1 d . . .
C00L C 0.3657(7) 0.6958(4) 0.3700(3) 0.0476(12) Uani 1 1 d . . .
C00M C 0.1837(7) 0.0232(4) 0.7931(3) 0.0532(13) Uani 1 1 d . . .
H00M H 0.2030 -0.0178 0.8305 0.064 Uiso 1 1 calc R . .
C00N C 0.4764(8) 0.7236(4) 0.4577(3) 0.0511(13) Uani 1 1 d . . .
H00C H 0.6086 0.7617 0.4607 0.061 Uiso 1 1 calc R . .
H00D H 0.4187 0.7681 0.4899 0.061 Uiso 1 1 calc R . .
C00O C 0.2461(8) 0.3451(4) 0.7276(3) 0.0530(13) Uani 1 1 d . . .
C00P C 0.4156(8) 0.9461(4) 0.3170(4) 0.0578(14) Uani 1 1 d . . .
C00Q C 0.1451(8) 0.2975(5) 0.6481(3) 0.0565(14) Uani 1 1 d . . .
H00Q H 0.1201 0.3364 0.6095 0.068 Uiso 1 1 calc R . .
C00R C 0.2331(8) 0.8153(6) 0.1977(3) 0.0623(17) Uani 1 1 d . . .
C00S C 0.3174(8) 0.9138(5) 0.2352(4) 0.0636(17) Uani 1 1 d . . .
H00S H 0.3082 0.9622 0.2037 0.076 Uiso 1 1 calc R . .
O00T O 0.1052(10) 0.4879(4) 0.2090(5) 0.134(3) Uani 1 1 d . . .
C00U C 0.2809(8) 0.6007(4) 0.3311(4) 0.0630(15) Uani 1 1 d . . .
H00U H 0.2853 0.5503 0.3609 0.076 Uiso 1 1 calc R . .
C00V C 0.0764(9) -0.0226(4) 0.7094(4) 0.0628(15) Uani 1 1 d . . .
C00X C 0.1862(9) 0.5730(5) 0.2484(5) 0.0769(19) Uani 1 1 d . . .
C00Y C 0.3210(12) 0.4602(5) 0.7548(4) 0.082(2) Uani 1 1 d . . .
H00A H 0.4604 0.4802 0.7642 0.123 Uiso 1 1 calc R . .
H00B H 0.2847 0.4832 0.8054 0.123 Uiso 1 1 calc R . .
H00C H 0.2654 0.4898 0.7118 0.123 Uiso 1 1 calc R . .
O00Z O 0.6244(10) 0.2266(6) 1.0759(5) 0.127(2) Uani 1 1 d . . .
C010 C 0.0439(10) 0.6314(6) 0.5903(5) 0.084(2) Uani 1 1 d . . .
H01A H -0.0850 0.6244 0.5586 0.126 Uiso 1 1 calc R . .
H01B H 0.0878 0.6942 0.6317 0.126 Uiso 1 1 calc R . .
H01C H 0.0421 0.5758 0.6172 0.126 Uiso 1 1 calc R . .
C011 C 0.4969(11) 1.0548(5) 0.3546(5) 0.089(2) Uani 1 1 d . . .
H01D H 0.5463 1.0888 0.3147 0.133 Uiso 1 1 calc R . .
H01E H 0.6007 1.0647 0.4027 0.133 Uiso 1 1 calc R . .
H01F H 0.3968 1.0823 0.3712 0.133 Uiso 1 1 calc R . .
C012 C -0.0266(10) 0.1439(6) 0.5387(4) 0.0736(18) Uani 1 1 d . . .
H01G H -0.0638 0.1933 0.5104 0.110 Uiso 1 1 calc R . .
H01H H -0.1411 0.0930 0.5390 0.110 Uiso 1 1 calc R . .
H01I H 0.0548 0.1125 0.5102 0.110 Uiso 1 1 calc R . .
C013 C 0.6409(11) 0.7018(6) 0.6958(5) 0.092(2) Uani 1 1 d . . .
H01J H 0.6423 0.6372 0.7086 0.138 Uiso 1 1 calc R . .
H01K H 0.6666 0.7520 0.7466 0.138 Uiso 1 1 calc R . .
H01L H 0.7393 0.7212 0.6661 0.138 Uiso 1 1 calc R . .
C014 C 0.1245(10) 0.7808(7) 0.1095(4) 0.088(2) Uani 1 1 d . . .
H01A H -0.0122 0.7570 0.1065 0.132 Uiso 1 1 calc R . .
H01B H 0.1678 0.7266 0.0822 0.132 Uiso 1 1 calc R . .
H01C H 0.1470 0.8363 0.0823 0.132 Uiso 1 1 calc R . .
C015 C 0.1056(15) 0.1302(8) 1.0663(11) 0.219(10) Uani 1 1 d . . .
H01M H 0.0534 0.0997 1.0079 0.328 Uiso 1 1 calc R . .
H01N H 0.0254 0.1706 1.0857 0.328 Uiso 1 1 calc R . .
H01O H 0.1078 0.0779 1.0968 0.328 Uiso 1 1 calc R . .
C016 C 0.7055(8) 0.2742(8) 1.1585(4) 0.146(5) Uani 1 1 d . . .
H01P H 0.6154 0.3052 1.1807 0.218 Uiso 1 1 calc R . .
H01Q H 0.8235 0.3255 1.1630 0.218 Uiso 1 1 calc R . .
H01R H 0.7342 0.2253 1.1893 0.218 Uiso 1 1 calc R . .
W O 0.2923(8) 0.1909(5) 1.0786(4) 0.120(2) Uiso 1 1 d R . .
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O004 P001 O005 113.6(2) . . ?
O004 P001 O006 115.8(2) . . ?
O005 P001 O006 99.6(2) . . ?
O004 P001 N00A 111.9(2) . . ?
O005 P001 N00A 110.5(3) . . ?
O006 P001 N00A 104.5(2) . . ?
O008 P002 W 117.3(3) . . ?
O008 P002 N009 113.5(3) . . ?
W P002 N009 115.6(3) . . ?
O008 P002 O00Z 112.4(4) . . ?
W P002 O00Z 97.6(4) . . ?
N009 P002 O00Z 97.2(4) . . ?
C00V O003 C00E 121.4(4) . . ?
C013 O005 P001 119.2(4) . . ?
C010 O006 P001 120.7(4) . . ?
C00J O007 C00X 119.5(5) . . ?
C00I N009 P002 123.3(4) . . ?
C00I N009 H009 118.4 . . ?
P002 N009 H009 118.4 . . ?
C00N N00A P001 124.8(3) . . ?
C00N N00A H00A 117.6 . . ?
P001 N00A H00A 117.6 . . ?
C00E C00C C00D 117.2(4) . . ?
C00E C00C C00G 119.3(5) . . ?
C00D C00C C00G 123.5(4) . . ?
C00O C00D C00C 121.8(5) . . ?
C00O C00D H00D 119.1 . . ?
C00C C00D H00D 119.1 . . ?
O003 C00E C00C 121.1(4) . . ?
O003 C00E C00K 115.3(5) . . ?
C00C C00E C00K 123.6(5) . . ?
C00H C00F C00J 117.2(5) . . ?
C00H C00F C00L 125.1(5) . . ?
C00J C00F C00L 117.8(5) . . ?
C00M C00G C00C 118.8(5) . . ?
C00M C00G C00I 122.8(4) . . ?
C00C C00G C00I 118.4(4) . . ?
C00F C00H C00P 122.5(5) . . ?
C00F C00H H00H 118.7 . . ?
C00P C00H H00H 118.7 . . ?
N009 C00I C00G 113.9(4) . . ?
N009 C00I H00A 108.8 . . ?
C00G C00I H00A 108.8 . . ?
N009 C00I H00B 108.8 . . ?
C00G C00I H00B 108.8 . . ?
H00A C00I H00B 107.7 . . ?
C00R C00J O007 115.7(5) . . ?
C00R C00J C00F 122.7(5) . . ?
O007 C00J C00F 121.5(5) . . ?
C00E C00K C00Q 116.5(5) . . ?
C00E C00K C012 122.5(6) . . ?
C00Q C00K C012 121.0(5) . . ?
C00U C00L C00F 119.9(5) . . ?
C00U C00L C00N 121.5(5) . . ?
C00F C00L C00N 118.6(4) . . ?
C00G C00M C00V 121.3(5) . . ?
C00G C00M H00M 119.4 . . ?
C00V C00M H00M 119.4 . . ?
N00A C00N C00L 114.9(5) . . ?
N00A C00N H00C 108.6 . . ?
C00L C00N H00C 108.5 . . ?
N00A C00N H00D 108.5 . . ?
C00L C00N H00D 108.5 . . ?
H00C C00N H00D 107.5 . . ?
C00D C00O C00Q 119.1(5) . . ?
C00D C00O C00Y 119.1(5) . . ?
C00Q C00O C00Y 121.7(5) . . ?
C00H C00P C00S 117.5(6) . . ?
C00H C00P C011 122.3(6) . . ?
C00S C00P C011 120.2(5) . . ?
C00O C00Q C00K 121.8(5) . . ?
C00O C00Q H00Q 119.1 . . ?
C00K C00Q H00Q 119.1 . . ?
C00J C00R C00S 116.9(5) . . ?
C00J C00R C014 120.1(6) . . ?
C00S C00R C014 123.0(6) . . ?
C00R C00S C00P 123.1(5) . . ?
C00R C00S H00S 118.4 . . ?
C00P C00S H00S 118.4 . . ?
C00L C00U C00X 122.4(6) . . ?
C00L C00U H00U 118.8 . . ?
C00X C00U H00U 118.8 . . ?
O00B C00V O003 117.2(6) . . ?
O00B C00V C00M 124.8(6) . . ?
O003 C00V C00M 118.0(5) . . ?
O00T C00X C00U 126.0(8) . . ?
O00T C00X O007 115.0(8) . . ?
C00U C00X O007 118.9(5) . . ?
C00O C00Y H00A 109.5 . . ?
C00O C00Y H00B 109.5 . . ?
H00A C00Y H00B 109.5 . . ?
C00O C00Y H00C 109.5 . . ?
H00A C00Y H00C 109.5 . . ?
H00B C00Y H00C 109.5 . . ?
C016 O00Z P002 118.4(6) . . ?
O006 C010 H01A 109.5 . . ?
O006 C010 H01B 109.5 . . ?
H01A C010 H01B 109.5 . . ?
O006 C010 H01C 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00P C011 H01D 109.5 . . ?
C00P C011 H01E 109.4 . . ?
H01D C011 H01E 109.5 . . ?
C00P C011 H01F 109.5 . . ?
H01D C011 H01F 109.5 . . ?
H01E C011 H01F 109.5 . . ?
C00K C012 H01G 109.5 . . ?
C00K C012 H01H 109.5 . . ?
H01G C012 H01H 109.5 . . ?
C00K C012 H01I 109.5 . . ?
H01G C012 H01I 109.5 . . ?
H01H C012 H01I 109.5 . . ?
O005 C013 H01J 109.4 . . ?
O005 C013 H01K 109.4 . . ?
H01J C013 H01K 109.5 . . ?
O005 C013 H01L 109.5 . . ?
H01J C013 H01L 109.5 . . ?
H01K C013 H01L 109.5 . . ?
C00R C014 H01A 109.5 . . ?
C00R C014 H01B 109.5 . . ?
H01A C014 H01B 109.5 . . ?
C00R C014 H01C 109.5 . . ?
H01A C014 H01C 109.5 . . ?
H01B C014 H01C 109.5 . . ?
W C015 H01M 109.9 . . ?
W C015 H01N 109.6 . . ?
H01M C015 H01N 109.1 . . ?
W C015 H01O 109.8 . . ?
H01M C015 H01O 109.2 . . ?
H01N C015 H01O 109.2 . . ?
O00Z C016 H01P 109.5 . . ?
O00Z C016 H01Q 109.5 . . ?
H01P C016 H01Q 109.5 . . ?
O00Z C016 H01R 109.5 . . ?
H01P C016 H01R 109.5 . . ?
H01Q C016 H01R 109.5 . . ?
C015 W P002 110.3(8) . . ?
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
P001 O004 1.458(4) . ?
P001 O005 1.560(4) . ?
P001 O006 1.573(4) . ?
P001 N00A 1.616(4) . ?
P002 O008 1.455(4) . ?
P002 W 1.464(6) . ?
P002 N009 1.569(5) . ?
P002 O00Z 1.728(8) . ?
O003 C00V 1.363(7) . ?
O003 C00E 1.371(6) . ?
O005 C013 1.458(8) . ?
O006 C010 1.450(8) . ?
O007 C00J 1.380(7) . ?
O007 C00X 1.409(9) . ?
N009 C00I 1.458(6) . ?
N009 H009 0.8800 . ?
N00A C00N 1.445(6) . ?
N00A H00A 0.8800 . ?
O00B C00V 1.203(7) . ?
C00C C00E 1.379(7) . ?
C00C C00D 1.409(7) . ?
C00C C00G 1.437(6) . ?
C00D C00O 1.376(7) . ?
C00D H00D 0.9500 . ?
C00E C00K 1.401(7) . ?
C00F C00H 1.377(7) . ?
C00F C00J 1.402(8) . ?
C00F C00L 1.442(7) . ?
C00G C00M 1.348(7) . ?
C00G C00I 1.506(7) . ?
C00H C00P 1.383(7) . ?
C00H H00H 0.9500 . ?
C00I H00A 0.9900 . ?
C00I H00B 0.9900 . ?
C00J C00R 1.388(8) . ?
C00K C00Q 1.408(8) . ?
C00K C012 1.467(8) . ?
C00L C00U 1.340(8) . ?
C00L C00N 1.502(8) . ?
C00M C00V 1.452(8) . ?
C00M H00M 0.9500 . ?
C00N H00C 0.9900 . ?
C00N H00D 0.9900 . ?
C00O C00Q 1.388(8) . ?
C00O C00Y 1.551(8) . ?
C00P C00S 1.390(9) . ?
C00P C011 1.495(9) . ?
C00Q H00Q 0.9500 . ?
C00R C00S 1.373(9) . ?
C00R C014 1.504(9) . ?
C00S H00S 0.9500 . ?
O00T C00X 1.225(8) . ?
C00U C00X 1.396(10) . ?
C00U H00U 0.9500 . ?
C00Y H00A 0.9800 . ?
C00Y H00B 0.9800 . ?
C00Y H00C 0.9800 . ?
O00Z C016 1.403(9) . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 H01D 0.9800 . ?
C011 H01E 0.9800 . ?
C011 H01F 0.9800 . ?
C012 H01G 0.9800 . ?
C012 H01H 0.9800 . ?
C012 H01I 0.9800 . ?
C013 H01J 0.9800 . ?
C013 H01K 0.9800 . ?
C013 H01L 0.9800 . ?
C014 H01A 0.9800 . ?
C014 H01B 0.9800 . ?
C014 H01C 0.9800 . ?
C015 W 1.406(12) . ?
C015 H01M 0.9829 . ?
C015 H01N 0.9829 . ?
C015 H01O 0.9829 . ?
C016 H01P 0.9800 . ?
C016 H01Q 0.9800 . ?
C016 H01R 0.9800 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O004 P001 O005 C013 53.5(5) . . . . ?
O006 P001 O005 C013 177.3(5) . . . . ?
N00A P001 O005 C013 -73.2(5) . . . . ?
O004 P001 O006 C010 67.7(5) . . . . ?
O005 P001 O006 C010 -54.5(5) . . . . ?
N00A P001 O006 C010 -168.7(5) . . . . ?
O008 P002 N009 C00I 179.5(4) . . . . ?
W P002 N009 C00I 39.9(6) . . . . ?
O00Z P002 N009 C00I -62.2(5) . . . . ?
O004 P001 N00A C00N 165.6(5) . . . . ?
O005 P001 N00A C00N -66.8(5) . . . . ?
O006 P001 N00A C00N 39.5(6) . . . . ?
C00E C00C C00D C00O 1.4(7) . . . . ?
C00G C00C C00D C00O -178.8(4) . . . . ?
C00V O003 C00E C00C 1.9(7) . . . . ?
C00V O003 C00E C00K -179.3(4) . . . . ?
C00D C00C C00E O003 179.6(4) . . . . ?
C00G C00C C00E O003 -0.2(6) . . . . ?
C00D C00C C00E C00K 0.9(7) . . . . ?
C00G C00C C00E C00K -178.9(4) . . . . ?
C00E C00C C00G C00M -1.8(7) . . . . ?
C00D C00C C00G C00M 178.5(4) . . . . ?
C00E C00C C00G C00I 178.7(4) . . . . ?
C00D C00C C00G C00I -1.1(7) . . . . ?
C00J C00F C00H C00P 1.4(7) . . . . ?
C00L C00F C00H C00P -178.2(4) . . . . ?
P002 N009 C00I C00G -148.8(4) . . . . ?
C00M C00G C00I N009 -1.0(7) . . . . ?
C00C C00G C00I N009 178.5(4) . . . . ?
C00X O007 C00J C00R -177.9(5) . . . . ?
C00X O007 C00J C00F 2.0(7) . . . . ?
C00H C00F C00J C00R -1.3(7) . . . . ?
C00L C00F C00J C00R 178.3(4) . . . . ?
C00H C00F C00J O007 178.8(4) . . . . ?
C00L C00F C00J O007 -1.6(7) . . . . ?
O003 C00E C00K C00Q 179.3(4) . . . . ?
C00C C00E C00K C00Q -1.9(7) . . . . ?
O003 C00E C00K C012 -0.4(7) . . . . ?
C00C C00E C00K C012 178.4(5) . . . . ?
C00H C00F C00L C00U 179.1(5) . . . . ?
C00J C00F C00L C00U -0.5(7) . . . . ?
C00H C00F C00L C00N -2.3(7) . . . . ?
C00J C00F C00L C00N 178.1(4) . . . . ?
C00C C00G C00M C00V 2.0(7) . . . . ?
C00I C00G C00M C00V -178.4(5) . . . . ?
P001 N00A C00N C00L -108.4(5) . . . . ?
C00U C00L C00N N00A 0.4(7) . . . . ?
C00F C00L C00N N00A -178.2(4) . . . . ?
C00C C00D C00O C00Q -2.5(7) . . . . ?
C00C C00D C00O C00Y 179.5(5) . . . . ?
C00F C00H C00P C00S -2.0(8) . . . . ?
C00F C00H C00P C011 178.2(5) . . . . ?
C00D C00O C00Q C00K 1.4(8) . . . . ?
C00Y C00O C00Q C00K 179.3(5) . . . . ?
C00E C00K C00Q C00O 0.8(8) . . . . ?
C012 C00K C00Q C00O -179.6(5) . . . . ?
O007 C00J C00R C00S -178.2(4) . . . . ?
C00F C00J C00R C00S 1.9(7) . . . . ?
O007 C00J C00R C014 0.1(7) . . . . ?
C00F C00J C00R C014 -179.7(5) . . . . ?
C00J C00R C00S C00P -2.7(8) . . . . ?
C014 C00R C00S C00P 179.0(5) . . . . ?
C00H C00P C00S C00R 2.7(8) . . . . ?
C011 C00P C00S C00R -177.5(6) . . . . ?
C00F C00L C00U C00X 2.1(8) . . . . ?
C00N C00L C00U C00X -176.4(5) . . . . ?
C00E O003 C00V O00B 177.5(5) . . . . ?
C00E O003 C00V C00M -1.6(7) . . . . ?
C00G C00M C00V O00B -179.5(6) . . . . ?
C00G C00M C00V O003 -0.4(8) . . . . ?
C00L C00U C00X O00T -179.8(7) . . . . ?
C00L C00U C00X O007 -1.7(9) . . . . ?
C00J O007 C00X O00T 177.9(6) . . . . ?
C00J O007 C00X C00U -0.4(8) . . . . ?
O008 P002 O00Z C016 -58.6(8) . . . . ?
W P002 O00Z C016 65.2(8) . . . . ?
N009 P002 O00Z C016 -177.7(7) . . . . ?
O008 P002 W C015 -59.5(9) . . . . ?
N009 P002 W C015 78.6(9) . . . . ?
O00Z P002 W C015 -179.5(8) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168349967
