#------------------------------------------------------------------------------
#$Date: 2018-09-10 21:52:14 +0300 (Mon, 10 Sep 2018) $
#$Revision: 210786 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/28/7102808.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_7102808
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 H43 Br N2 P, C F3 O3 S'
_chemical_formula_sum            'C31 H43 Br F3 N2 O3 P S'
_chemical_formula_weight         691.61
_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'
_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                90.000
_cell_angle_beta                 110.769(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   14.568(5)
_cell_length_b                   12.712(5)
_cell_length_c                   18.815(5)
_cell_measurement_temperature    153(2)
_cell_volume                     3257.9(19)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       φ-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0698
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13329
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    1.426
_exptl_absorpt_correction_T_max  0.8944
_exptl_absorpt_correction_T_min  0.8475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'DENZO and Scalepack (Otwinoski and Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         7428
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0639P)²+0.9573P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1303
_reflns_number_gt                5108
_reflns_number_total             7428
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b716389d.txt
_cod_data_source_block           try1
_cod_original_sg_symbol_Hall     -p2ybc
_cod_original_sg_symbol_H-M      p21/c
_cod_database_code               7102808
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2321(2) 0.0674(2) 0.17881(16) 0.0228(6) Uani 1 1 d . . .
C2 C 0.3330(2) 0.0705(2) 0.22295(17) 0.0233(6) Uani 1 1 d . . .
C3 C 0.3662(2) 0.1013(2) 0.29836(17) 0.0220(6) Uani 1 1 d . . .
C4 C 0.1966(2) -0.0028(2) 0.11154(18) 0.0312(7) Uani 1 1 d . . .
H4A H 0.1256 -0.0132 0.0971 0.047 Uiso 1 1 calc R . .
H4B H 0.2301 -0.0708 0.1240 0.047 Uiso 1 1 calc R . .
H4C H 0.2105 0.0294 0.0691 0.047 Uiso 1 1 calc R . .
C5 C 0.4043(2) 0.0231(2) 0.18942(19) 0.0318(7) Uani 1 1 d . . .
H5A H 0.4700 0.0523 0.2154 0.048 Uiso 1 1 calc R . .
H5B H 0.3827 0.0398 0.1351 0.048 Uiso 1 1 calc R . .
H5C H 0.4063 -0.0534 0.1961 0.048 Uiso 1 1 calc R . .
C6 C 0.4691(2) 0.0823(3) 0.34988(19) 0.0328(8) Uani 1 1 d . . .
H6A H 0.5116 0.1381 0.3429 0.049 Uiso 1 1 calc R . .
H6B H 0.4914 0.0141 0.3379 0.049 Uiso 1 1 calc R . .
H6C H 0.4722 0.0823 0.4028 0.049 Uiso 1 1 calc R . .
C7 C 0.0616(2) 0.1295(2) 0.14963(16) 0.0220(6) Uani 1 1 d . . .
C8 C 0.0321(2) 0.1813(2) 0.07865(17) 0.0251(7) Uani 1 1 d . . .
C9 C -0.0688(2) 0.1834(2) 0.03646(18) 0.0299(7) Uani 1 1 d . . .
H9 H -0.0911 0.2163 -0.0120 0.036 Uiso 1 1 calc R . .
C10 C -0.1363(2) 0.1393(2) 0.06316(19) 0.0322(8) Uani 1 1 d . . .
H10 H -0.2043 0.1424 0.0335 0.039 Uiso 1 1 calc R . .
C11 C -0.1052(2) 0.0901(2) 0.13345(19) 0.0327(8) Uani 1 1 d . . .
H11 H -0.1526 0.0603 0.1515 0.039 Uiso 1 1 calc R . .
C12 C -0.0061(2) 0.0834(2) 0.17825(17) 0.0245(6) Uani 1 1 d . . .
C13 C 0.1000(2) 0.2367(2) 0.04482(18) 0.0304(7) Uani 1 1 d . . .
H13 H 0.1693 0.2276 0.0802 0.036 Uiso 1 1 calc R . .
C14 C 0.0762(3) 0.3550(2) 0.0363(2) 0.0389(8) Uani 1 1 d . . .
H14A H 0.0106 0.3654 -0.0020 0.058 Uiso 1 1 calc R . .
H14B H 0.1249 0.3914 0.0202 0.058 Uiso 1 1 calc R . .
H14C H 0.0779 0.3835 0.0851 0.058 Uiso 1 1 calc R . .
C15 C 0.0905(3) 0.1911(3) -0.0331(2) 0.0451(9) Uani 1 1 d . . .
H15A H 0.1002 0.1148 -0.0288 0.068 Uiso 1 1 calc R . .
H15B H 0.1402 0.2229 -0.0503 0.068 Uiso 1 1 calc R . .
H15C H 0.0249 0.2066 -0.0698 0.068 Uiso 1 1 calc R . .
C16 C 0.0228(2) 0.0244(2) 0.25315(18) 0.0290(7) Uani 1 1 d . . .
H16 H 0.0942 0.0370 0.2816 0.035 Uiso 1 1 calc R . .
C17 C -0.0347(3) 0.0660(3) 0.3013(2) 0.0503(10) Uani 1 1 d . . .
H17A H -0.0258 0.1423 0.3074 0.075 Uiso 1 1 calc R . .
H17B H -0.0106 0.0322 0.3514 0.075 Uiso 1 1 calc R . .
H17C H -0.1046 0.0500 0.2759 0.075 Uiso 1 1 calc R . .
C18 C 0.0073(3) -0.0937(2) 0.2383(2) 0.0466(10) Uani 1 1 d . . .
H18A H -0.0609 -0.1069 0.2056 0.070 Uiso 1 1 calc R . .
H18B H 0.0215 -0.1308 0.2867 0.070 Uiso 1 1 calc R . .
H18C H 0.0515 -0.1191 0.2131 0.070 Uiso 1 1 calc R . .
C19 C 0.3284(2) 0.1542(2) 0.41233(16) 0.0211(6) Uani 1 1 d . . .
C20 C 0.3721(2) 0.2464(2) 0.45104(17) 0.0225(6) Uani 1 1 d . . .
C21 C 0.3908(2) 0.2505(2) 0.52909(18) 0.0288(7) Uani 1 1 d . . .
H21 H 0.4192 0.3124 0.5564 0.035 Uiso 1 1 calc R . .
C22 C 0.3695(2) 0.1676(2) 0.56751(19) 0.0302(7) Uani 1 1 d . . .
H22 H 0.3818 0.1730 0.6205 0.036 Uiso 1 1 calc R . .
C23 C 0.3298(2) 0.0761(2) 0.52853(18) 0.0284(7) Uani 1 1 d . . .
H23 H 0.3163 0.0186 0.5555 0.034 Uiso 1 1 calc R . .
C24 C 0.3091(2) 0.0669(2) 0.45029(17) 0.0243(6) Uani 1 1 d . . .
C25 C 0.4010(2) 0.3392(2) 0.41343(18) 0.0257(7) Uani 1 1 d . . .
H25 H 0.3908 0.3193 0.3597 0.031 Uiso 1 1 calc R . .
C26 C 0.3331(2) 0.4329(2) 0.4115(2) 0.0370(8) Uani 1 1 d . . .
H26A H 0.2645 0.4110 0.3876 0.056 Uiso 1 1 calc R . .
H26B H 0.3469 0.4906 0.3823 0.056 Uiso 1 1 calc R . .
H26C H 0.3446 0.4566 0.4636 0.056 Uiso 1 1 calc R . .
C27 C 0.5089(2) 0.3695(3) 0.4524(2) 0.0343(8) Uani 1 1 d . . .
H27A H 0.5217 0.3854 0.5060 0.051 Uiso 1 1 calc R . .
H27B H 0.5235 0.4316 0.4274 0.051 Uiso 1 1 calc R . .
H27C H 0.5507 0.3109 0.4487 0.051 Uiso 1 1 calc R . .
C28 C 0.2732(2) -0.0394(2) 0.41313(18) 0.0293(7) Uani 1 1 d . . .
H28 H 0.2540 -0.0318 0.3568 0.035 Uiso 1 1 calc R . .
C29 C 0.1839(3) -0.0773(3) 0.4309(2) 0.0457(9) Uani 1 1 d . . .
H29A H 0.2036 -0.0927 0.4853 0.068 Uiso 1 1 calc R . .
H29B H 0.1574 -0.1412 0.4016 0.068 Uiso 1 1 calc R . .
H29C H 0.1334 -0.0224 0.4171 0.068 Uiso 1 1 calc R . .
C30 C 0.3556(3) -0.1208(3) 0.4411(2) 0.0462(10) Uani 1 1 d . . .
H30A H 0.4118 -0.0976 0.4281 0.069 Uiso 1 1 calc R . .
H30B H 0.3321 -0.1887 0.4168 0.069 Uiso 1 1 calc R . .
H30C H 0.3757 -0.1282 0.4964 0.069 Uiso 1 1 calc R . .
C31 C 0.3207(3) -0.2685(3) 0.2566(2) 0.0411(9) Uani 1 1 d . . .
N1 N 0.16634(17) 0.12499(17) 0.19758(13) 0.0198(5) Uani 1 1 d . . .
N2 N 0.30326(17) 0.14827(16) 0.32928(13) 0.0192(5) Uani 1 1 d . . .
O1 O 0.17571(19) -0.2936(3) 0.13437(16) 0.0627(8) Uani 1 1 d . . .
O2 O 0.3084(2) -0.42031(18) 0.16634(15) 0.0505(7) Uani 1 1 d . . .
O3 O 0.3302(2) -0.24490(19) 0.12514(15) 0.0507(7) Uani 1 1 d . . .
F1 F 0.2972(2) -0.16770(16) 0.26197(14) 0.0744(8) Uani 1 1 d . . .
F2 F 0.4168(2) -0.2741(2) 0.28974(17) 0.0886(9) Uani 1 1 d . . .
F3 F 0.2812(2) -0.32403(18) 0.29926(13) 0.0650(7) Uani 1 1 d . . .
P1 P 0.19784(5) 0.21017(5) 0.27493(4) 0.02043(18) Uani 1 1 d . . .
S1 S 0.27882(7) -0.31267(7) 0.15935(5) 0.0346(2) Uani 1 1 d . . .
Br1 Br 0.25086(2) 0.34565(2) 0.221466(18) 0.03070(12) 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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 '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
N1 C1 C2 121.3(3) . . ?
N1 C1 C4 119.0(3) . . ?
C2 C1 C4 119.7(3) . . ?
C3 C2 C1 121.6(3) . . ?
C3 C2 C5 119.8(3) . . ?
C1 C2 C5 117.9(3) . . ?
N2 C3 C2 120.7(3) . . ?
N2 C3 C6 117.5(3) . . ?
C2 C3 C6 121.8(3) . . ?
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 122.4(3) . . ?
C12 C7 N1 117.6(3) . . ?
C8 C7 N1 119.9(3) . . ?
C9 C8 C7 116.8(3) . . ?
C9 C8 C13 117.4(3) . . ?
C7 C8 C13 125.8(3) . . ?
C10 C9 C8 121.9(3) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C9 C10 C11 120.0(3) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 121.6(3) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C11 C12 C7 117.3(3) . . ?
C11 C12 C16 118.6(3) . . ?
C7 C12 C16 124.0(3) . . ?
C8 C13 C15 111.8(3) . . ?
C8 C13 C14 109.9(3) . . ?
C15 C13 C14 109.2(3) . . ?
C8 C13 H13 108.6 . . ?
C15 C13 H13 108.6 . . ?
C14 C13 H13 108.6 . . ?
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 . . ?
C12 C16 C17 110.5(3) . . ?
C12 C16 C18 109.9(3) . . ?
C17 C16 C18 111.8(3) . . ?
C12 C16 H16 108.2 . . ?
C17 C16 H16 108.2 . . ?
C18 C16 H16 108.2 . . ?
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 . . ?
C24 C19 C20 122.1(3) . . ?
C24 C19 N2 118.7(2) . . ?
C20 C19 N2 119.2(2) . . ?
C21 C20 C19 117.3(3) . . ?
C21 C20 C25 118.7(3) . . ?
C19 C20 C25 123.9(3) . . ?
C22 C21 C20 121.9(3) . . ?
C22 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C21 C22 C23 119.6(3) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C22 C23 C24 121.4(3) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C23 C24 C19 117.6(3) . . ?
C23 C24 C28 117.8(3) . . ?
C19 C24 C28 124.5(3) . . ?
C20 C25 C27 112.5(3) . . ?
C20 C25 C26 109.3(3) . . ?
C27 C25 C26 111.1(2) . . ?
C20 C25 H25 108.0 . . ?
C27 C25 H25 108.0 . . ?
C26 C25 H25 108.0 . . ?
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 . . ?
C29 C28 C24 111.0(3) . . ?
C29 C28 C30 109.6(3) . . ?
C24 C28 C30 110.0(3) . . ?
C29 C28 H28 108.7 . . ?
C24 C28 H28 108.7 . . ?
C30 C28 H28 108.7 . . ?
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 . . ?
F2 C31 F1 105.9(3) . . ?
F2 C31 F3 107.3(3) . . ?
F1 C31 F3 106.5(3) . . ?
F2 C31 S1 112.5(3) . . ?
F1 C31 S1 111.8(3) . . ?
F3 C31 S1 112.4(3) . . ?
C1 N1 C7 122.6(2) . . ?
C1 N1 P1 123.8(2) . . ?
C7 N1 P1 113.37(18) . . ?
C3 N2 C19 121.0(2) . . ?
C3 N2 P1 122.5(2) . . ?
C19 N2 P1 116.36(18) . . ?
N2 P1 N1 97.40(11) . . ?
N2 P1 Br1 103.93(9) . . ?
N1 P1 Br1 97.59(9) . . ?
O1 S1 O2 116.17(18) . . ?
O1 S1 O3 113.99(17) . . ?
O2 S1 O3 115.40(16) . . ?
O1 S1 C31 102.65(18) . . ?
O2 S1 C31 102.88(16) . . ?
O3 S1 C31 103.08(17) . . ?
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
C1 N1 1.349(4) . ?
C1 C2 1.409(4) . ?
C1 C4 1.483(4) . ?
C2 C3 1.384(4) . ?
C2 C5 1.518(4) . ?
C3 N2 1.383(4) . ?
C3 C6 1.489(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C12 1.407(4) . ?
C7 C8 1.412(4) . ?
C7 N1 1.473(4) . ?
C8 C9 1.401(4) . ?
C8 C13 1.525(4) . ?
C9 C10 1.372(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(4) . ?
C11 H11 0.9500 . ?
C12 C16 1.518(4) . ?
C13 C15 1.536(5) . ?
C13 C14 1.538(4) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.529(5) . ?
C16 C18 1.529(4) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.401(4) . ?
C19 C20 1.407(4) . ?
C19 N2 1.475(4) . ?
C20 C21 1.396(4) . ?
C20 C25 1.510(4) . ?
C21 C22 1.375(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.387(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.399(4) . ?
C23 H23 0.9500 . ?
C24 C28 1.526(4) . ?
C25 C27 1.529(4) . ?
C25 C26 1.541(4) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.532(5) . ?
C28 C30 1.529(4) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 F2 1.317(4) . ?
C31 F1 1.339(4) . ?
C31 F3 1.341(4) . ?
C31 S1 1.802(4) . ?
N1 P1 1.740(2) . ?
N2 P1 1.706(2) . ?
O1 S1 1.427(3) . ?
O2 S1 1.426(3) . ?
O3 S1 1.435(3) . ?
P1 Br1 2.2640(10) . ?
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 22.3(4) . . . . ?
C4 C1 C2 C3 -155.9(3) . . . . ?
N1 C1 C2 C5 -166.9(3) . . . . ?
C4 C1 C2 C5 14.9(4) . . . . ?
C1 C2 C3 N2 -11.8(4) . . . . ?
C5 C2 C3 N2 177.6(3) . . . . ?
C1 C2 C3 C6 166.0(3) . . . . ?
C5 C2 C3 C6 -4.6(4) . . . . ?
C12 C7 C8 C9 -1.2(4) . . . . ?
N1 C7 C8 C9 -179.4(2) . . . . ?
C12 C7 C8 C13 177.5(3) . . . . ?
N1 C7 C8 C13 -0.7(4) . . . . ?
C7 C8 C9 C10 1.3(4) . . . . ?
C13 C8 C9 C10 -177.5(3) . . . . ?
C8 C9 C10 C11 -0.5(5) . . . . ?
C9 C10 C11 C12 -0.5(5) . . . . ?
C10 C11 C12 C7 0.6(4) . . . . ?
C10 C11 C12 C16 -177.5(3) . . . . ?
C8 C7 C12 C11 0.2(4) . . . . ?
N1 C7 C12 C11 178.5(2) . . . . ?
C8 C7 C12 C16 178.2(3) . . . . ?
N1 C7 C12 C16 -3.5(4) . . . . ?
C9 C8 C13 C15 -58.9(4) . . . . ?
C7 C8 C13 C15 122.4(3) . . . . ?
C9 C8 C13 C14 62.5(4) . . . . ?
C7 C8 C13 C14 -116.2(3) . . . . ?
C11 C12 C16 C17 -52.7(4) . . . . ?
C7 C12 C16 C17 129.4(3) . . . . ?
C11 C12 C16 C18 71.1(4) . . . . ?
C7 C12 C16 C18 -106.8(3) . . . . ?
C24 C19 C20 C21 -3.6(4) . . . . ?
N2 C19 C20 C21 177.3(3) . . . . ?
C24 C19 C20 C25 175.4(3) . . . . ?
N2 C19 C20 C25 -3.7(4) . . . . ?
C19 C20 C21 C22 1.2(4) . . . . ?
C25 C20 C21 C22 -177.8(3) . . . . ?
C20 C21 C22 C23 1.2(5) . . . . ?
C21 C22 C23 C24 -1.3(5) . . . . ?
C22 C23 C24 C19 -1.0(4) . . . . ?
C22 C23 C24 C28 175.2(3) . . . . ?
C20 C19 C24 C23 3.6(4) . . . . ?
N2 C19 C24 C23 -177.4(3) . . . . ?
C20 C19 C24 C28 -172.4(3) . . . . ?
N2 C19 C24 C28 6.7(4) . . . . ?
C21 C20 C25 C27 53.6(4) . . . . ?
C19 C20 C25 C27 -125.4(3) . . . . ?
C21 C20 C25 C26 -70.3(3) . . . . ?
C19 C20 C25 C26 110.8(3) . . . . ?
C23 C24 C28 C29 53.8(4) . . . . ?
C19 C24 C28 C29 -130.2(3) . . . . ?
C23 C24 C28 C30 -67.7(4) . . . . ?
C19 C24 C28 C30 108.3(3) . . . . ?
C2 C1 N1 C7 175.4(3) . . . . ?
C4 C1 N1 C7 -6.4(4) . . . . ?
C2 C1 N1 P1 1.7(4) . . . . ?
C4 C1 N1 P1 179.9(2) . . . . ?
C12 C7 N1 C1 112.3(3) . . . . ?
C8 C7 N1 C1 -69.4(3) . . . . ?
C12 C7 N1 P1 -73.4(3) . . . . ?
C8 C7 N1 P1 104.9(3) . . . . ?
C2 C3 N2 C19 162.6(3) . . . . ?
C6 C3 N2 C19 -15.4(4) . . . . ?
C2 C3 N2 P1 -22.2(4) . . . . ?
C6 C3 N2 P1 159.8(2) . . . . ?
C24 C19 N2 C3 -83.0(3) . . . . ?
C20 C19 N2 C3 96.1(3) . . . . ?
C24 C19 N2 P1 101.5(3) . . . . ?
C20 C19 N2 P1 -79.4(3) . . . . ?
C3 N2 P1 N1 36.6(2) . . . . ?
C19 N2 P1 N1 -148.03(19) . . . . ?
C3 N2 P1 Br1 -63.2(2) . . . . ?
C19 N2 P1 Br1 112.22(18) . . . . ?
C1 N1 P1 N2 -26.6(2) . . . . ?
C7 N1 P1 N2 159.20(19) . . . . ?
C1 N1 P1 Br1 78.6(2) . . . . ?
C7 N1 P1 Br1 -95.60(18) . . . . ?
F2 C31 S1 O1 -176.6(3) . . . . ?
F1 C31 S1 O1 -57.6(3) . . . . ?
F3 C31 S1 O1 62.1(3) . . . . ?
F2 C31 S1 O2 62.4(3) . . . . ?
F1 C31 S1 O2 -178.6(3) . . . . ?
F3 C31 S1 O2 -58.9(3) . . . . ?
F2 C31 S1 O3 -57.9(3) . . . . ?
F1 C31 S1 O3 61.1(3) . . . . ?
F3 C31 S1 O3 -179.2(3) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21120069
