#------------------------------------------------------------------------------
#$Date: 2018-09-10 21:52:14 +0300 (Mon, 10 Sep 2018) $
#$Revision: 210786 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/28/7102810.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_7102810
loop_
_publ_author_name
'Lu, Zheng'
'Findlater, Michael'
'Cowley, Alan H.'
_publ_section_title
;
 A β-diketiminato hydroxyphosphenium cation: phosphinous
 acid--secondary phosphine oxidetautomerism revisited
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   2
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              184
_journal_page_last               186
_journal_paper_doi               10.1039/b716389d
_journal_year                    2008
_chemical_formula_moiety         'C30 H44 N2 O P, Br'
_chemical_formula_sum            'C30 H44 Br N2 O P'
_chemical_formula_weight         559.55
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
manual editing of the .cif file
created by SHELXTL Ver. 6.10
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.119(3)
_cell_length_b                   14.615(3)
_cell_length_c                   25.530(5)
_cell_measurement_temperature    153(2)
_cell_volume                     6014(2)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;
SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C.,
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       ω-scan
_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  0.3074
_diffrn_reflns_av_sigmaI/netI    0.3018
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            21481
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    1.444
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.205
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.257
_refine_ls_extinction_coef       0.0139(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         6888
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.2696
_refine_ls_R_factor_gt           0.0915
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1054P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1908
_refine_ls_wR_factor_ref         0.2915
_reflns_number_gt                2332
_reflns_number_total             6888
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b716389d.txt
_cod_data_source_block           new
_cod_original_sg_symbol_Hall     -p_2ac_2ab
_cod_original_sg_symbol_H-M      pbca
_cod_database_code               7102810
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C26 C 0.0104(6) 1.4675(6) 0.1109(3) 0.062(3) Uani 1 1 d . . .
H26A H 0.0592 1.4643 0.1324 0.093 Uiso 1 1 calc R . .
H26B H -0.0347 1.4922 0.1310 0.093 Uiso 1 1 calc R . .
H26C H 0.0210 1.5063 0.0813 0.093 Uiso 1 1 calc R . .
C27 C -0.0904(5) 1.3737(6) 0.0586(4) 0.061(3) Uani 1 1 d . . .
H27A H -0.0813 1.4124 0.0288 0.091 Uiso 1 1 calc R . .
H27B H -0.1354 1.3978 0.0791 0.091 Uiso 1 1 calc R . .
H27C H -0.1041 1.3131 0.0470 0.091 Uiso 1 1 calc R . .
C1 C 0.0185(5) 1.0607(5) 0.1977(3) 0.045(2) Uani 1 1 d . . .
C2 C 0.0588(5) 1.1440(5) 0.2060(3) 0.046(2) Uani 1 1 d . . .
C3 C 0.0811(5) 1.1998(5) 0.1649(4) 0.045(2) Uani 1 1 d . . .
C4 C 0.0124(5) 0.9910(6) 0.2412(3) 0.056(2) Uani 1 1 d . . .
H4A H -0.0330 1.0064 0.2638 0.084 Uiso 1 1 calc R . .
H4B H 0.0631 0.9908 0.2609 0.084 Uiso 1 1 calc R . .
H4C H 0.0034 0.9314 0.2264 0.084 Uiso 1 1 calc R . .
C5 C 0.0794(6) 1.1737(6) 0.2625(3) 0.064(3) Uani 1 1 d . . .
H5A H 0.1385 1.1728 0.2675 0.096 Uiso 1 1 calc R . .
H5B H 0.0537 1.1323 0.2868 0.096 Uiso 1 1 calc R . .
H5C H 0.0589 1.2345 0.2684 0.096 Uiso 1 1 calc R . .
C6 C 0.1399(6) 1.2799(5) 0.1758(4) 0.061(3) Uani 1 1 d . . .
H6A H 0.1632 1.3013 0.1434 0.092 Uiso 1 1 calc R . .
H6B H 0.1838 1.2600 0.1985 0.092 Uiso 1 1 calc R . .
H6C H 0.1097 1.3287 0.1922 0.092 Uiso 1 1 calc R . .
C7 C -0.0572(5) 0.9515(5) 0.1429(3) 0.041(2) Uani 1 1 d . . .
C8 C -0.1383(5) 0.9427(5) 0.1628(3) 0.043(2) Uani 1 1 d . . .
C9 C -0.1779(6) 0.8586(6) 0.1550(3) 0.056(2) Uani 1 1 d . . .
H9 H -0.2307 0.8491 0.1687 0.068 Uiso 1 1 calc R . .
C10 C -0.1398(6) 0.7897(6) 0.1273(4) 0.058(3) Uani 1 1 d . . .
H10 H -0.1679 0.7352 0.1212 0.070 Uiso 1 1 calc R . .
C11 C -0.0599(6) 0.8006(6) 0.1084(4) 0.057(3) Uani 1 1 d . . .
H11 H -0.0345 0.7526 0.0907 0.068 Uiso 1 1 calc R . .
C12 C -0.0175(5) 0.8812(5) 0.1154(3) 0.044(2) Uani 1 1 d . . .
C13 C -0.1854(5) 1.0180(6) 0.1907(3) 0.050(2) Uani 1 1 d . . .
H13 H -0.1479 1.0703 0.1949 0.060 Uiso 1 1 calc R . .
C14 C -0.2572(5) 1.0479(7) 0.1558(4) 0.062(3) Uani 1 1 d . . .
H14A H -0.2366 1.0618 0.1214 0.094 Uiso 1 1 calc R . .
H14B H -0.2829 1.1013 0.1704 0.094 Uiso 1 1 calc R . .
H14C H -0.2972 0.9994 0.1535 0.094 Uiso 1 1 calc R . .
C15 C -0.2178(6) 0.9907(6) 0.2456(3) 0.060(3) Uani 1 1 d . . .
H15A H -0.2550 0.9397 0.2423 0.090 Uiso 1 1 calc R . .
H15B H -0.2466 1.0415 0.2609 0.090 Uiso 1 1 calc R . .
H15C H -0.1719 0.9739 0.2675 0.090 Uiso 1 1 calc R . .
C16 C 0.0701(5) 0.8902(6) 0.0938(3) 0.058(2) Uani 1 1 d . . .
H16 H 0.0760 0.9530 0.0809 0.070 Uiso 1 1 calc R . .
C17 C 0.0867(7) 0.8268(7) 0.0474(4) 0.076(3) Uani 1 1 d . . .
H17A H 0.1397 0.8413 0.0323 0.115 Uiso 1 1 calc R . .
H17B H 0.0441 0.8349 0.0215 0.115 Uiso 1 1 calc R . .
H17C H 0.0868 0.7644 0.0591 0.115 Uiso 1 1 calc R . .
C18 C 0.1336(6) 0.8774(8) 0.1352(4) 0.088(4) Uani 1 1 d . . .
H18A H 0.1249 0.9214 0.1625 0.132 Uiso 1 1 calc R . .
H18B H 0.1878 0.8857 0.1204 0.132 Uiso 1 1 calc R . .
H18C H 0.1290 0.8168 0.1494 0.132 Uiso 1 1 calc R . .
C19 C 0.0894(5) 1.2396(5) 0.0711(3) 0.0371(19) Uani 1 1 d . . .
C20 C 0.0585(6) 1.3274(6) 0.0611(3) 0.049(2) Uani 1 1 d . . .
C21 C 0.0940(6) 1.3757(6) 0.0198(3) 0.058(2) Uani 1 1 d . . .
H21 H 0.0735 1.4331 0.0110 0.070 Uiso 1 1 calc R . .
C22 C 0.1590(7) 1.3395(7) -0.0080(4) 0.065(3) Uani 1 1 d . . .
H22 H 0.1833 1.3742 -0.0344 0.078 Uiso 1 1 calc R . .
C23 C 0.1893(6) 1.2531(6) 0.0020(4) 0.060(3) Uani 1 1 d . . .
H23 H 0.2332 1.2301 -0.0176 0.071 Uiso 1 1 calc R . .
C24 C 0.1542(6) 1.2002(6) 0.0416(4) 0.055(3) Uani 1 1 d . . .
C25 C -0.0125(5) 1.3706(5) 0.0917(3) 0.048(2) Uani 1 1 d . . .
H25 H -0.0236 1.3323 0.1224 0.057 Uiso 1 1 calc R . .
C28 C 0.1874(6) 1.1036(6) 0.0528(4) 0.064(3) Uani 1 1 d . . .
H28 H 0.1502 1.0748 0.0783 0.077 Uiso 1 1 calc R . .
C29 C 0.1860(7) 1.0451(7) 0.0025(4) 0.088(4) Uani 1 1 d . . .
H29A H 0.1298 1.0386 -0.0095 0.132 Uiso 1 1 calc R . .
H29B H 0.2088 0.9858 0.0098 0.132 Uiso 1 1 calc R . .
H29C H 0.2184 1.0746 -0.0242 0.132 Uiso 1 1 calc R . .
C30 C 0.2763(6) 1.1069(8) 0.0774(5) 0.101(4) Uani 1 1 d . . .
H30A H 0.3139 1.1356 0.0533 0.152 Uiso 1 1 calc R . .
H30B H 0.2949 1.0458 0.0846 0.152 Uiso 1 1 calc R . .
H30C H 0.2747 1.1414 0.1094 0.152 Uiso 1 1 calc R . .
N1 N -0.0144(4) 1.0385(4) 0.1503(2) 0.0374(16) Uani 1 1 d . . .
N2 N 0.0556(4) 1.1860(4) 0.1153(3) 0.0422(17) Uani 1 1 d . . .
O1 O -0.1053(3) 1.1717(3) 0.1120(2) 0.0461(14) Uani 1 1 d . . .
H1 H -0.1472 1.1426 0.1047 0.069 Uiso 1 1 calc R . .
P1 P -0.02586(13) 1.11336(14) 0.09733(8) 0.0389(6) Uani 1 1 d . . .
Br1 Br 0.12489(6) 0.77098(6) 0.28282(4) 0.0675(5) Uani 1 1 d . . .
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'
Br Br -0.2901 2.4595 '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
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N1 C1 C2 121.6(7) . . ?
N1 C1 C4 117.9(7) . . ?
C2 C1 C4 120.4(8) . . ?
C3 C2 C1 121.4(8) . . ?
C3 C2 C5 119.3(8) . . ?
C1 C2 C5 119.2(8) . . ?
N2 C3 C2 123.3(8) . . ?
N2 C3 C6 118.3(8) . . ?
C2 C3 C6 118.4(8) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C12 C7 C8 122.5(7) . . ?
C12 C7 N1 119.3(7) . . ?
C8 C7 N1 118.2(7) . . ?
C9 C8 C7 116.9(8) . . ?
C9 C8 C13 118.5(7) . . ?
C7 C8 C13 124.6(7) . . ?
C10 C9 C8 120.8(8) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C11 C10 C9 120.7(8) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 121.1(9) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C7 117.9(8) . . ?
C11 C12 C16 119.2(8) . . ?
C7 C12 C16 122.9(7) . . ?
C8 C13 C14 108.3(7) . . ?
C8 C13 C15 114.0(7) . . ?
C14 C13 C15 110.3(7) . . ?
C8 C13 H13 108.0 . . ?
C14 C13 H13 108.0 . . ?
C15 C13 H13 108.0 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 C16 C12 111.7(7) . . ?
C18 C16 C17 110.9(8) . . ?
C12 C16 C17 113.1(8) . . ?
C18 C16 H16 106.9 . . ?
C12 C16 H16 106.9 . . ?
C17 C16 H16 106.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 122.7(8) . . ?
C20 C19 N2 119.6(7) . . ?
C24 C19 N2 117.6(7) . . ?
C19 C20 C21 117.1(8) . . ?
C19 C20 C25 123.6(7) . . ?
C21 C20 C25 119.2(8) . . ?
C22 C21 C20 120.7(8) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C23 121.8(9) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C22 C23 C24 120.0(9) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C19 117.4(9) . . ?
C23 C24 C28 120.3(9) . . ?
C19 C24 C28 122.3(8) . . ?
C20 C25 C27 110.5(7) . . ?
C20 C25 C26 111.3(7) . . ?
C27 C25 C26 110.4(7) . . ?
C20 C25 H25 108.2 . . ?
C27 C25 H25 108.2 . . ?
C26 C25 H25 108.2 . . ?
C24 C28 C29 110.4(8) . . ?
C24 C28 C30 111.4(8) . . ?
C29 C28 C30 111.4(8) . . ?
C24 C28 H28 107.8 . . ?
C29 C28 H28 107.8 . . ?
C30 C28 H28 107.8 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C1 N1 C7 120.4(6) . . ?
C1 N1 P1 125.5(5) . . ?
C7 N1 P1 113.3(5) . . ?
C3 N2 C19 121.7(7) . . ?
C3 N2 P1 124.6(6) . . ?
C19 N2 P1 113.4(5) . . ?
P1 O1 H1 109.5 . . ?
O1 P1 N2 102.6(3) . . ?
O1 P1 N1 103.9(3) . . ?
N2 P1 N1 95.6(3) . . ?
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
C26 C25 1.545(11) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C25 1.514(11) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C1 N1 1.361(10) . ?
C1 C2 1.397(11) . ?
C1 C4 1.510(11) . ?
C2 C3 1.379(11) . ?
C2 C5 1.542(11) . ?
C3 N2 1.345(10) . ?
C3 C6 1.532(12) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C12 1.399(11) . ?
C7 C8 1.409(10) . ?
C7 N1 1.459(10) . ?
C8 C9 1.399(11) . ?
C8 C13 1.515(11) . ?
C9 C10 1.376(12) . ?
C9 H9 0.9300 . ?
C10 C11 1.384(13) . ?
C10 H10 0.9300 . ?
C11 C12 1.374(11) . ?
C11 H11 0.9300 . ?
C12 C16 1.522(11) . ?
C13 C14 1.525(11) . ?
C13 C15 1.547(11) . ?
C13 H13 0.9800 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C18 1.482(12) . ?
C16 C17 1.528(12) . ?
C16 H16 0.9800 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.400(11) . ?
C19 C24 1.411(12) . ?
C19 N2 1.479(10) . ?
C20 C21 1.391(11) . ?
C20 C25 1.523(12) . ?
C21 C22 1.372(13) . ?
C21 H21 0.9300 . ?
C22 C23 1.377(13) . ?
C22 H22 0.9300 . ?
C23 C24 1.392(12) . ?
C23 H23 0.9300 . ?
C24 C28 1.537(12) . ?
C25 H25 0.9800 . ?
C28 C29 1.543(13) . ?
C28 C30 1.566(13) . ?
C28 H28 0.9800 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
N1 P1 1.749(6) . ?
N2 P1 1.750(7) . ?
O1 P1 1.583(6) . ?
O1 H1 0.8200 . ?
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
N1 C1 C2 C3 -12.5(12) . . . . ?
C4 C1 C2 C3 165.6(7) . . . . ?
N1 C1 C2 C5 168.0(7) . . . . ?
C4 C1 C2 C5 -13.9(11) . . . . ?
C1 C2 C3 N2 10.2(12) . . . . ?
C5 C2 C3 N2 -170.3(8) . . . . ?
C1 C2 C3 C6 -168.0(8) . . . . ?
C5 C2 C3 C6 11.5(11) . . . . ?
C12 C7 C8 C9 1.4(11) . . . . ?
N1 C7 C8 C9 179.8(7) . . . . ?
C12 C7 C8 C13 -177.2(7) . . . . ?
N1 C7 C8 C13 1.1(11) . . . . ?
C7 C8 C9 C10 -2.4(12) . . . . ?
C13 C8 C9 C10 176.3(8) . . . . ?
C8 C9 C10 C11 2.7(14) . . . . ?
C9 C10 C11 C12 -1.9(14) . . . . ?
C10 C11 C12 C7 0.8(13) . . . . ?
C10 C11 C12 C16 -179.8(8) . . . . ?
C8 C7 C12 C11 -0.6(11) . . . . ?
N1 C7 C12 C11 -179.0(7) . . . . ?
C8 C7 C12 C16 180.0(7) . . . . ?
N1 C7 C12 C16 1.6(11) . . . . ?
C9 C8 C13 C14 -66.9(10) . . . . ?
C7 C8 C13 C14 111.7(8) . . . . ?
C9 C8 C13 C15 56.3(10) . . . . ?
C7 C8 C13 C15 -125.1(8) . . . . ?
C11 C12 C16 C18 -100.5(10) . . . . ?
C7 C12 C16 C18 78.9(11) . . . . ?
C11 C12 C16 C17 25.4(11) . . . . ?
C7 C12 C16 C17 -155.2(8) . . . . ?
C24 C19 C20 C21 0.5(12) . . . . ?
N2 C19 C20 C21 178.4(7) . . . . ?
C24 C19 C20 C25 178.7(8) . . . . ?
N2 C19 C20 C25 -3.4(12) . . . . ?
C19 C20 C21 C22 -2.8(13) . . . . ?
C25 C20 C21 C22 178.9(8) . . . . ?
C20 C21 C22 C23 2.8(14) . . . . ?
C21 C22 C23 C24 -0.4(14) . . . . ?
C22 C23 C24 C19 -1.8(13) . . . . ?
C22 C23 C24 C28 179.7(9) . . . . ?
C20 C19 C24 C23 1.8(13) . . . . ?
N2 C19 C24 C23 -176.2(8) . . . . ?
C20 C19 C24 C28 -179.7(8) . . . . ?
N2 C19 C24 C28 2.3(12) . . . . ?
C19 C20 C25 C27 -107.3(9) . . . . ?
C21 C20 C25 C27 71.0(10) . . . . ?
C19 C20 C25 C26 129.8(8) . . . . ?
C21 C20 C25 C26 -52.0(10) . . . . ?
C23 C24 C28 C29 -54.8(12) . . . . ?
C19 C24 C28 C29 126.7(9) . . . . ?
C23 C24 C28 C30 69.5(12) . . . . ?
C19 C24 C28 C30 -108.9(10) . . . . ?
C2 C1 N1 C7 -179.2(7) . . . . ?
C4 C1 N1 C7 2.7(11) . . . . ?
C2 C1 N1 P1 -10.3(11) . . . . ?
C4 C1 N1 P1 171.6(6) . . . . ?
C12 C7 N1 C1 -105.0(9) . . . . ?
C8 C7 N1 C1 76.5(9) . . . . ?
C12 C7 N1 P1 84.8(7) . . . . ?
C8 C7 N1 P1 -93.6(7) . . . . ?
C2 C3 N2 C19 -171.8(7) . . . . ?
C6 C3 N2 C19 6.4(11) . . . . ?
C2 C3 N2 P1 14.8(11) . . . . ?
C6 C3 N2 P1 -167.0(6) . . . . ?
C20 C19 N2 C3 -80.9(10) . . . . ?
C24 C19 N2 C3 97.1(9) . . . . ?
C20 C19 N2 P1 93.2(8) . . . . ?
C24 C19 N2 P1 -88.8(8) . . . . ?
C3 N2 P1 O1 77.1(7) . . . . ?
C19 N2 P1 O1 -96.8(5) . . . . ?
C3 N2 P1 N1 -28.5(7) . . . . ?
C19 N2 P1 N1 157.6(5) . . . . ?
C1 N1 P1 O1 -78.1(7) . . . . ?
C7 N1 P1 O1 91.5(5) . . . . ?
C1 N1 P1 N2 26.4(7) . . . . ?
C7 N1 P1 N2 -164.1(5) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21120067
