#------------------------------------------------------------------------------
#$Date: 2025-08-19 09:12:48 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301798 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/86/2018618.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2018618
loop_
_publ_author_name
'Pourayoubi, Mehrdad'
'Jasinski, Jerry P.'
'Shoghpour Bayraq, Samad'
'Eshghi, Hossein'
'Keeley, Amanda C.'
'Bruno, Giuseppe'
'Amiri Rudbari, Hadi'
_publ_section_title
;
 Three new [XC(O)NH]P(O)[N(CH₂C₆H₅)₂]₂ phosphoric
 triamides (X = CClF₂, 3-F-C₆H₄ and 3,5-F₂-C₆H₃): a
 database analysis of tertiary N-atom geometry in compounds with a
 C(O)NHP(O)[N]₂ core
;
_journal_coeditor_code           FA3282
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o399
_journal_page_last               o404
_journal_paper_doi               10.1107/S0108270112036396
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C35 H33 F N3 O2 P'
_chemical_formula_moiety         'C35 H33 F N3 O2 P'
_chemical_formula_sum            'C35 H33 F N3 O2 P'
_chemical_formula_weight         577.61
_chemical_name_systematic
;
N,N,N',N'-Tetrabenzyl-N''-(3-
fluorobenzoyl)phosphoric triamide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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
_cell_angle_alpha                99.351(6)
_cell_angle_beta                 109.960(8)
_cell_angle_gamma                91.135(7)
_cell_formula_units_Z            2
_cell_length_a                   10.0173(10)
_cell_length_b                   11.2362(8)
_cell_length_c                   14.5992(12)
_cell_measurement_reflns_used    6536
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.2665
_cell_measurement_theta_min      3.3139
_cell_volume                     1519.0(2)
_computing_cell_refinement       'CrysAlisPRO (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlisPRO (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlisRED (Oxford Diffraction, 2010)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.1500
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17423
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.34
_diffrn_reflns_theta_min         3.32
_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction, 2010.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.36
_refine_diff_density_max         1.117
_refine_diff_density_min         -0.322
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         9840
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0785P)²+0.4137P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1321
_refine_ls_wR_factor_ref         0.1433
_reflns_number_gt                8118
_reflns_number_total             9840
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            fa3282.cif
_cod_data_source_block           II
_cod_database_code               2018618
_cod_database_fobs_code          2018618
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
P P1 0.61224(3) 0.52499(3) 0.17147(2) 0.01907(8) Uani d . 1 1
F F1 0.09542(14) 0.11276(10) -0.14885(8) 0.0595(3) Uani d . 1 1
O O1 0.43362(11) 0.37517(10) 0.25151(7) 0.0341(2) Uani d . 1 1
O O2 0.64579(9) 0.56565(8) 0.08984(6) 0.02406(18) Uani d . 1 1
N N1 0.46767(11) 0.42457(9) 0.11608(7) 0.02139(19) Uani d . 1 1
H H1N 0.4313(18) 0.4221(15) 0.0549(13) 0.029(4) Uiso d . 1 1
N N2 0.56350(11) 0.62438(9) 0.24783(7) 0.02175(19) Uani d . 1 1
N N3 0.75016(11) 0.46451(10) 0.24019(7) 0.02328(19) Uani d . 1 1
C C1 0.26260(13) 0.28721(11) 0.09631(9) 0.0248(2) Uani d . 1 1
C C2 0.24014(15) 0.23735(12) -0.00175(10) 0.0301(3) Uani d . 1 1
H H2 0.3069 0.2517 -0.0308 0.036 Uiso calc R 1 1
C C3 0.11489(18) 0.16555(13) -0.05481(11) 0.0378(3) Uani d . 1 1
C C4 0.01102(18) 0.14373(15) -0.01578(15) 0.0471(4) Uani d . 1 1
H H4 -0.0735 0.0977 -0.0545 0.057 Uiso calc R 1 1
C C5 0.03640(18) 0.19228(17) 0.08265(16) 0.0509(4) Uani d . 1 1
H H5 -0.0311 0.1777 0.1111 0.061 Uiso calc R 1 1
C C6 0.16203(16) 0.26254(14) 0.13908(13) 0.0380(3) Uani d . 1 1
H H6 0.1794 0.2933 0.2056 0.046 Uiso calc R 1 1
C C7 0.39457(13) 0.36511(11) 0.16160(9) 0.0233(2) Uani d . 1 1
C C8 0.76361(13) 0.43097(12) 0.33578(8) 0.0248(2) Uani d . 1 1
H H8A 0.6737 0.4397 0.3466 0.030 Uiso calc R 1 1
H H8B 0.8355 0.4861 0.3883 0.030 Uiso calc R 1 1
C C9 0.80392(14) 0.30247(12) 0.34142(9) 0.0265(2) Uani d . 1 1
C C10 0.71824(16) 0.20475(13) 0.27461(11) 0.0347(3) Uani d . 1 1
H H10 0.6336 0.2185 0.2269 0.042 Uiso calc R 1 1
C C11 0.75667(19) 0.08760(15) 0.27790(14) 0.0442(4) Uani d . 1 1
H H11 0.6990 0.0235 0.2319 0.053 Uiso calc R 1 1
C C12 0.8805(2) 0.06598(16) 0.34936(16) 0.0492(4) Uani d . 1 1
H H12 0.9072 -0.0126 0.3513 0.059 Uiso calc R 1 1
C C13 0.96441(19) 0.16098(18) 0.41774(15) 0.0514(4) Uani d . 1 1
H H13 1.0469 0.1462 0.4670 0.062 Uiso calc R 1 1
C C14 0.92681(16) 0.27899(15) 0.41383(12) 0.0392(3) Uani d . 1 1
H H14 0.9847 0.3427 0.4602 0.047 Uiso calc R 1 1
C C15 0.87940(14) 0.45173(13) 0.21260(9) 0.0277(2) Uani d . 1 1
H H15A 0.8555 0.4606 0.1440 0.033 Uiso calc R 1 1
H H15B 0.9101 0.3711 0.2182 0.033 Uiso calc R 1 1
C C16 1.00150(13) 0.54409(12) 0.27702(10) 0.0272(2) Uani d . 1 1
C C17 1.11964(15) 0.51077(14) 0.34877(11) 0.0326(3) Uani d . 1 1
H H17 1.1249 0.4305 0.3572 0.039 Uiso calc R 1 1
C C18 1.23005(16) 0.59669(16) 0.40806(12) 0.0391(3) Uani d . 1 1
H H18 1.3085 0.5734 0.4557 0.047 Uiso calc R 1 1
C C19 1.22389(17) 0.71609(16) 0.39659(13) 0.0402(3) Uani d . 1 1
H H19 1.2972 0.7735 0.4369 0.048 Uiso calc R 1 1
C C20 1.10789(17) 0.74988(15) 0.32468(14) 0.0415(3) Uani d . 1 1
H H20 1.1036 0.8301 0.3161 0.050 Uiso calc R 1 1
C C21 0.99754(16) 0.66420(14) 0.26510(12) 0.0365(3) Uani d . 1 1
H H21 0.9201 0.6877 0.2167 0.044 Uiso calc R 1 1
C C22 0.67207(13) 0.71875(11) 0.31683(8) 0.0241(2) Uani d . 1 1
H H22A 0.6710 0.7887 0.2855 0.029 Uiso calc R 1 1
H H22B 0.7655 0.6883 0.3304 0.029 Uiso calc R 1 1
C C23 0.64753(13) 0.75728(11) 0.41343(8) 0.0241(2) Uani d . 1 1
C C24 0.61737(16) 0.67221(13) 0.46430(10) 0.0312(3) Uani d . 1 1
H H24 0.6060 0.5905 0.4365 0.037 Uiso calc R 1 1
C C25 0.60394(18) 0.70759(16) 0.55601(10) 0.0375(3) Uani d . 1 1
H H25 0.5848 0.6497 0.5897 0.045 Uiso calc R 1 1
C C26 0.61904(19) 0.82884(18) 0.59725(11) 0.0450(4) Uani d . 1 1
H H26 0.6110 0.8527 0.6591 0.054 Uiso calc R 1 1
C C27 0.6460(2) 0.91451(16) 0.54692(13) 0.0471(4) Uani d . 1 1
H H27 0.6547 0.9963 0.5743 0.057 Uiso calc R 1 1
C C28 0.66030(16) 0.87901(13) 0.45523(11) 0.0342(3) Uani d . 1 1
H H28 0.6786 0.9373 0.4216 0.041 Uiso calc R 1 1
C C29 0.41673(13) 0.66476(12) 0.21893(9) 0.0250(2) Uani d . 1 1
H H29A 0.3962 0.6948 0.2785 0.030 Uiso calc R 1 1
H H29B 0.3496 0.5956 0.1823 0.030 Uiso calc R 1 1
C C30 0.39415(13) 0.76240(12) 0.15641(9) 0.0253(2) Uani d . 1 1
C C31 0.39678(17) 0.88282(13) 0.19750(11) 0.0367(3) Uani d . 1 1
H H31 0.4097 0.9041 0.2644 0.044 Uiso calc R 1 1
C C32 0.38032(19) 0.97234(15) 0.13996(15) 0.0476(4) Uani d . 1 1
H H32 0.3821 1.0530 0.1683 0.057 Uiso calc R 1 1
C C33 0.36147(18) 0.94131(17) 0.04103(16) 0.0482(4) Uani d . 1 1
H H33 0.3524 1.0011 0.0026 0.058 Uiso calc R 1 1
C C34 0.3560(2) 0.82113(18) -0.00112(13) 0.0480(4) Uani d . 1 1
H H34 0.3417 0.8001 -0.0683 0.058 Uiso calc R 1 1
C C35 0.37159(18) 0.73209(15) 0.05590(10) 0.0369(3) Uani d . 1 1
H H35 0.3670 0.6514 0.0268 0.044 Uiso calc R 1 1
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
N1 P1 N2 103.81(5) y
N1 P1 N3 112.50(5) y
N2 P1 N3 106.54(5) y
O2 P1 N1 105.60(5) y
O2 P1 N2 118.92(5) y
O2 P1 N3 109.48(5) y
C7 N1 P1 127.16(8) y
C7 N1 H1N 118.5(12) ?
P1 N1 H1N 113.4(12) ?
C22 N2 C29 113.09(10) y
C22 N2 P1 117.96(8) y
C29 N2 P1 121.34(8) y
C8 N3 C15 114.81(10) y
C8 N3 P1 124.58(8) y
C15 N3 P1 120.32(8) y
C2 C1 C6 120.18(13) ?
C2 C1 C7 122.70(12) ?
C6 C1 C7 117.09(12) ?
C3 C2 C1 117.73(14) ?
C3 C2 H2 121.1 ?
C1 C2 H2 121.1 ?
F1 C3 C4 118.74(14) ?
F1 C3 C2 117.89(15) ?
C4 C3 C2 123.36(15) ?
C3 C4 C5 118.09(14) ?
C3 C4 H4 121.0 ?
C5 C4 H4 121.0 ?
C4 C5 C6 120.33(16) ?
C4 C5 H5 119.8 ?
C6 C5 H5 119.8 ?
C5 C6 C1 120.23(15) ?
C5 C6 H6 119.9 ?
C1 C6 H6 119.9 ?
O1 C7 N1 122.00(11) y
O1 C7 C1 120.72(11) ?
N1 C7 C1 117.28(10) ?
N3 C8 C9 112.68(10) ?
N3 C8 H8A 109.1 ?
C9 C8 H8A 109.1 ?
N3 C8 H8B 109.1 ?
C9 C8 H8B 109.1 ?
H8A C8 H8B 107.8 ?
C14 C9 C10 118.16(13) ?
C14 C9 C8 120.79(12) ?
C10 C9 C8 121.05(11) ?
C11 C10 C9 121.19(14) ?
C11 C10 H10 119.4 ?
C9 C10 H10 119.4 ?
C12 C11 C10 119.90(16) ?
C12 C11 H11 120.1 ?
C10 C11 H11 120.1 ?
C13 C12 C11 119.76(16) ?
C13 C12 H12 120.1 ?
C11 C12 H12 120.1 ?
C12 C13 C14 120.42(15) ?
C12 C13 H13 119.8 ?
C14 C13 H13 119.8 ?
C9 C14 C13 120.55(16) ?
C9 C14 H14 119.7 ?
C13 C14 H14 119.7 ?
N3 C15 C16 112.84(10) ?
N3 C15 H15A 109.0 ?
C16 C15 H15A 109.0 ?
N3 C15 H15B 109.0 ?
C16 C15 H15B 109.0 ?
H15A C15 H15B 107.8 ?
C21 C16 C17 118.52(13) ?
C21 C16 C15 120.36(12) ?
C17 C16 C15 121.13(12) ?
C16 C17 C18 120.50(14) ?
C16 C17 H17 119.8 ?
C18 C17 H17 119.8 ?
C19 C18 C17 120.46(14) ?
C19 C18 H18 119.8 ?
C17 C18 H18 119.8 ?
C18 C19 C20 119.51(15) ?
C18 C19 H19 120.2 ?
C20 C19 H19 120.2 ?
C19 C20 C21 120.18(15) ?
C19 C20 H20 119.9 ?
C21 C20 H20 119.9 ?
C16 C21 C20 120.82(14) ?
C16 C21 H21 119.6 ?
C20 C21 H21 119.6 ?
N2 C22 C23 112.56(10) ?
N2 C22 H22A 109.1 ?
C23 C22 H22A 109.1 ?
N2 C22 H22B 109.1 ?
C23 C22 H22B 109.1 ?
H22A C22 H22B 107.8 ?
C28 C23 C24 118.56(12) ?
C28 C23 C22 120.38(12) ?
C24 C23 C22 121.01(11) ?
C25 C24 C23 120.85(14) ?
C25 C24 H24 119.6 ?
C23 C24 H24 119.6 ?
C26 C25 C24 119.88(15) ?
C26 C25 H25 120.1 ?
C24 C25 H25 120.1 ?
C27 C26 C25 120.03(14) ?
C27 C26 H26 120.0 ?
C25 C26 H26 120.0 ?
C26 C27 C28 120.08(15) ?
C26 C27 H27 120.0 ?
C28 C27 H27 120.0 ?
C23 C28 C27 120.58(15) ?
C23 C28 H28 119.7 ?
C27 C28 H28 119.7 ?
N2 C29 C30 113.65(10) ?
N2 C29 H29A 108.8 ?
C30 C29 H29A 108.8 ?
N2 C29 H29B 108.8 ?
C30 C29 H29B 108.8 ?
H29A C29 H29B 107.7 ?
C31 C30 C35 118.79(13) ?
C31 C30 C29 121.26(12) ?
C35 C30 C29 119.95(12) ?
C30 C31 C32 120.80(15) ?
C30 C31 H31 119.6 ?
C32 C31 H31 119.6 ?
C33 C32 C31 119.79(16) ?
C33 C32 H32 120.1 ?
C31 C32 H32 120.1 ?
C32 C33 C34 119.86(15) ?
C32 C33 H33 120.1 ?
C34 C33 H33 120.1 ?
C35 C34 C33 120.36(16) ?
C35 C34 H34 119.8 ?
C33 C34 H34 119.8 ?
C34 C35 C30 120.37(15) ?
C34 C35 H35 119.8 ?
C30 C35 H35 119.8 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
P1 N1 1.6922(10) y
P1 N2 1.6484(11) y
P1 N3 1.6400(11) y
P1 O2 1.4786(9) y
F1 C3 1.3500(19) y
O1 C7 1.2200(15) y
N1 C7 1.3716(15) y
N1 H1N 0.837(18) ?
N2 C22 1.4768(15) y
N2 C29 1.4868(16) y
N3 C8 1.4672(15) y
N3 C15 1.4844(16) y
C1 C2 1.3886(18) ?
C1 C6 1.3987(19) ?
C1 C7 1.4984(17) ?
C2 C3 1.3851(19) ?
C2 H2 0.9300 ?
C3 C4 1.381(3) ?
C4 C5 1.385(3) ?
C4 H4 0.9300 ?
C5 C6 1.388(2) ?
C5 H5 0.9300 ?
C6 H6 0.9300 ?
C8 C9 1.5144(18) ?
C8 H8A 0.9700 ?
C8 H8B 0.9700 ?
C9 C14 1.3847(18) ?
C9 C10 1.3917(19) ?
C10 C11 1.382(2) ?
C10 H10 0.9300 ?
C11 C12 1.377(3) ?
C11 H11 0.9300 ?
C12 C13 1.374(3) ?
C12 H12 0.9300 ?
C13 C14 1.390(2) ?
C13 H13 0.9300 ?
C14 H14 0.9300 ?
C15 C16 1.5181(19) ?
C15 H15A 0.9700 ?
C15 H15B 0.9700 ?
C16 C21 1.388(2) ?
C16 C17 1.3916(18) ?
C17 C18 1.392(2) ?
C17 H17 0.9300 ?
C18 C19 1.379(2) ?
C18 H18 0.9300 ?
C19 C20 1.382(2) ?
C19 H19 0.9300 ?
C20 C21 1.391(2) ?
C20 H20 0.9300 ?
C21 H21 0.9300 ?
C22 C23 1.5096(17) ?
C22 H22A 0.9700 ?
C22 H22B 0.9700 ?
C23 C28 1.3886(19) ?
C23 C24 1.3888(18) ?
C24 C25 1.3860(19) ?
C24 H24 0.9300 ?
C25 C26 1.380(2) ?
C25 H25 0.9300 ?
C26 C27 1.376(3) ?
C26 H26 0.9300 ?
C27 C28 1.390(2) ?
C27 H27 0.9300 ?
C28 H28 0.9300 ?
C29 C30 1.5107(17) ?
C29 H29A 0.9700 ?
C29 H29B 0.9700 ?
C30 C31 1.3839(19) ?
C30 C35 1.3887(18) ?
C31 C32 1.390(2) ?
C31 H31 0.9300 ?
C32 C33 1.375(3) ?
C32 H32 0.9300 ?
C33 C34 1.382(3) ?
C33 H33 0.9300 ?
C34 C35 1.381(2) ?
C34 H34 0.9300 ?
C35 H35 0.9300 ?
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
C2 H2 O2 2_665 0.93 2.45 3.1124(16) 128.4 yes
C25 H25 O1 2_666 0.93 2.45 3.2342(17) 142.4 yes
N1 H1N O2 2_665 0.837(18) 2.017(18) 2.8497(13) 173.7(17) yes
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
O2 P1 N1 C7 -177.83(10)
N3 P1 N1 C7 62.80(12)
N2 P1 N1 C7 -51.98(12)
O2 P1 N2 C22 -69.72(10)
N3 P1 N2 C22 54.45(9)
N1 P1 N2 C22 173.40(8)
O2 P1 N2 C29 77.75(10)
N3 P1 N2 C29 -158.08(9)
N1 P1 N2 C29 -39.13(10)
O2 P1 N3 C8 170.38(10)
N2 P1 N3 C8 40.57(11)
N1 P1 N3 C8 -72.54(11)
O2 P1 N3 C15 -3.18(11)
N2 P1 N3 C15 -132.99(10)
N1 P1 N3 C15 113.90(10)
C6 C1 C2 C3 1.3(2)
C7 C1 C2 C3 179.24(12)
C1 C2 C3 F1 -177.25(13)
C1 C2 C3 C4 1.5(2)
F1 C3 C4 C5 176.03(16)
C2 C3 C4 C5 -2.7(3)
C3 C4 C5 C6 1.2(3)
C4 C5 C6 C1 1.5(3)
C2 C1 C6 C5 -2.7(2)
C7 C1 C6 C5 179.17(15)
P1 N1 C7 O1 -3.97(19)
P1 N1 C7 C1 175.47(9)
C2 C1 C7 O1 -156.09(13)
C6 C1 C7 O1 21.96(19)
C2 C1 C7 N1 24.46(18)
C6 C1 C7 N1 -157.50(13)
C15 N3 C8 C9 -57.00(14)
P1 N3 C8 C9 129.12(10)
N3 C8 C9 C14 121.40(14)
N3 C8 C9 C10 -59.07(17)
C14 C9 C10 C11 -2.2(2)
C8 C9 C10 C11 178.24(15)
C9 C10 C11 C12 1.2(3)
C10 C11 C12 C13 0.7(3)
C11 C12 C13 C14 -1.5(3)
C10 C9 C14 C13 1.4(2)
C8 C9 C14 C13 -179.03(15)
C12 C13 C14 C9 0.4(3)
C8 N3 C15 C16 -69.52(14)
P1 N3 C15 C16 104.64(11)
N3 C15 C16 C21 -73.76(16)
N3 C15 C16 C17 106.47(14)
C21 C16 C17 C18 1.0(2)
C15 C16 C17 C18 -179.27(13)
C16 C17 C18 C19 0.1(2)
C17 C18 C19 C20 -0.9(2)
C18 C19 C20 C21 0.7(3)
C17 C16 C21 C20 -1.1(2)
C15 C16 C21 C20 179.08(14)
C19 C20 C21 C16 0.3(2)
C29 N2 C22 C23 61.38(13)
P1 N2 C22 C23 -148.57(9)
N2 C22 C23 C28 -135.97(12)
N2 C22 C23 C24 46.59(16)
C28 C23 C24 C25 -1.7(2)
C22 C23 C24 C25 175.83(13)
C23 C24 C25 C26 0.7(2)
C24 C25 C26 C27 0.6(3)
C25 C26 C27 C28 -1.0(3)
C24 C23 C28 C27 1.3(2)
C22 C23 C28 C27 -176.22(14)
C26 C27 C28 C23 0.0(3)
C22 N2 C29 C30 67.33(13)
P1 N2 C29 C30 -81.59(12)
N2 C29 C30 C31 -100.23(15)
N2 C29 C30 C35 79.14(15)
C35 C30 C31 C32 -1.4(2)
C29 C30 C31 C32 177.98(14)
C30 C31 C32 C33 -0.1(3)
C31 C32 C33 C34 1.4(3)
C32 C33 C34 C35 -1.0(3)
C33 C34 C35 C30 -0.5(3)
C31 C30 C35 C34 1.7(2)
C29 C30 C35 C34 -177.66(14)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30654386
2 PubChem 123209456
