#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/39/4313946.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_4313946
loop_
_publ_author_name
' Neil Burford '
' Andrew D. Phillips '
' Heather A. Spinney '
' Katherine N. Robertson '
' T. Stanley Cameron '
' Robert McDonald '
_publ_contact_author_address
;
Department of Chemistry
Dalhousie University
Halifax, Nova Scotia
B3H 4J3
;
_publ_contact_author_email       ' Neil.Burford@dal.ca '
_publ_contact_author_fax         ' 902-494-1310 '
_publ_contact_author_name        'Neil Burford'
_publ_contact_author_phone       ' 902-494-3190 '
_publ_section_title
;
 Chalcogeno-urea Ligands on a Phosphadiazonium Lewis Acceptor: A New
 Synthetic Approach to Ch-P Bonds (Ch = O, S, Se)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4949
_journal_page_last               4954
_journal_paper_doi               10.1021/ic034182k
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C34 H45 F3 N3 O4 P S'
_chemical_formula_weight         679.76
_chemical_name_systematic
;
 ?
;
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2002-09-19T23:17:40-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 103.611(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.569(2)
_cell_length_b                   11.2697(10)
_cell_length_c                   13.5349(12)
_cell_measurement_temperature    193(2)
_cell_volume                     3642.4(5)
_computing_cell_refinement       'Bruker SMART (Bruker, 1997)'
_computing_data_collection       'Bruker SMART (Bruker, 1997)'
_computing_data_reduction        'Bruker SAINT (Bruker, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomere et al., 1994)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Bruker P4/RA diffractometer/SMART 1000 CCD area detector
;
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18056
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_T_max  0.9565
_exptl_absorpt_correction_T_min  0.9139
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.24
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6398
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[σ²(Fo²)+(0.0802P)²+2.1649P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1342
_refine_ls_wR_factor_ref         0.1445
_reflns_number_gt                5222
_reflns_number_total             6398
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034182ksi20030218_083705_1.cif
_cod_data_source_block           '[Mes*NP.OU]OTf'
_cod_original_cell_volume        3642.4(6)
_cod_original_sg_symbol_H-M      'P 1 21/n 1'
_cod_database_code               4313946
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
P1 P 0.24734(3) 0.13473(6) 0.24894(5) 0.03631(18) Uani 1 1 d . . .
O1 O 0.19282(6) 0.14890(13) 0.31561(11) 0.0314(4) Uani 1 1 d . . .
N1 N 0.29910(8) 0.10811(16) 0.32787(15) 0.0349(4) Uani 1 1 d . . .
N2 N 0.12601(8) 0.25216(16) 0.20006(13) 0.0325(4) Uani 1 1 d . . .
N3 N 0.10200(8) 0.10640(17) 0.30556(14) 0.0335(4) Uani 1 1 d . . .
C1 C 0.33886(9) 0.07744(19) 0.41702(17) 0.0305(5) Uani 1 1 d . . .
C2 C 0.35281(9) -0.04456(19) 0.43471(17) 0.0312(5) Uani 1 1 d . . .
C3 C 0.39419(9) -0.07157(19) 0.52056(18) 0.0330(5) Uani 1 1 d . . .
H3 H 0.4033 -0.1528 0.5344 0.04 Uiso 1 1 calc R . .
C4 C 0.42318(9) 0.01271(19) 0.58753(17) 0.0310(5) Uani 1 1 d . . .
C5 C 0.40805(9) 0.13041(19) 0.56726(18) 0.0336(5) Uani 1 1 d . . .
H5 H 0.427 0.1895 0.6126 0.04 Uiso 1 1 calc R . .
C6 C 0.36654(9) 0.16616(19) 0.48380(18) 0.0332(5) Uani 1 1 d . . .
C7 C 0.32446(10) -0.1451(2) 0.3637(2) 0.0399(6) Uani 1 1 d . . .
C8 C 0.46955(10) -0.02627(19) 0.67856(17) 0.0340(5) Uani 1 1 d . . .
C9 C 0.35308(10) 0.3001(2) 0.4681(2) 0.0410(6) Uani 1 1 d . . .
C10 C 0.33484(12) -0.1303(2) 0.2569(2) 0.0494(7) Uani 1 1 d . . .
H10A H 0.3206 -0.0529 0.2292 0.059 Uiso 1 1 calc R . .
H10B H 0.3154 -0.1934 0.2125 0.059 Uiso 1 1 calc R . .
H10C H 0.3751 -0.1351 0.2608 0.059 Uiso 1 1 calc R . .
C11 C 0.26123(10) -0.1504(2) 0.3603(2) 0.0488(7) Uani 1 1 d . . .
H11A H 0.2439 -0.0738 0.3374 0.059 Uiso 1 1 calc R . .
H11B H 0.256 -0.168 0.4284 0.059 Uiso 1 1 calc R . .
H11C H 0.2436 -0.2128 0.3131 0.059 Uiso 1 1 calc R . .
C12 C 0.34826(12) -0.2676(2) 0.4019(2) 0.0524(7) Uani 1 1 d . . .
H12A H 0.3291 -0.3293 0.3554 0.063 Uiso 1 1 calc R . .
H12B H 0.3423 -0.2818 0.47 0.063 Uiso 1 1 calc R . .
H12C H 0.3885 -0.2697 0.4045 0.063 Uiso 1 1 calc R . .
C13 C 0.51336(11) -0.0995(2) 0.6415(2) 0.0447(6) Uani 1 1 d . . .
H13A H 0.5429 -0.1243 0.7 0.054 Uiso 1 1 calc R . .
H13B H 0.5297 -0.0513 0.5956 0.054 Uiso 1 1 calc R . .
H13C H 0.4955 -0.1698 0.6053 0.054 Uiso 1 1 calc R . .
C14 C 0.44355(11) -0.1022(2) 0.7493(2) 0.0461(6) Uani 1 1 d . . .
H14A H 0.4151 -0.0558 0.7721 0.055 Uiso 1 1 calc R . .
H14B H 0.4728 -0.1266 0.8083 0.055 Uiso 1 1 calc R . .
H14C H 0.4262 -0.1727 0.7126 0.055 Uiso 1 1 calc R . .
C15 C 0.49916(12) 0.0790(2) 0.7389(2) 0.0494(7) Uani 1 1 d . . .
H15A H 0.4718 0.1272 0.7634 0.059 Uiso 1 1 calc R . .
H15B H 0.5169 0.1275 0.6952 0.059 Uiso 1 1 calc R . .
H15C H 0.5278 0.0501 0.7971 0.059 Uiso 1 1 calc R . .
C16 C 0.29314(11) 0.3248(2) 0.4782(2) 0.0426(6) Uani 1 1 d . . .
H16A H 0.2667 0.2776 0.428 0.051 Uiso 1 1 calc R . .
H16B H 0.2847 0.4093 0.4664 0.051 Uiso 1 1 calc R . .
H16C H 0.2899 0.3032 0.5467 0.051 Uiso 1 1 calc R . .
C17 C 0.36201(12) 0.3425(2) 0.3654(3) 0.0575(8) Uani 1 1 d . . .
H17A H 0.3385 0.2957 0.3106 0.069 Uiso 1 1 calc R . .
H17B H 0.4014 0.3323 0.3641 0.069 Uiso 1 1 calc R . .
H17C H 0.3518 0.4265 0.3559 0.069 Uiso 1 1 calc R . .
C18 C 0.39133(13) 0.3766(2) 0.5507(3) 0.0683(10) Uani 1 1 d . . .
H18A H 0.4305 0.3639 0.5487 0.082 Uiso 1 1 calc R . .
H18B H 0.386 0.3538 0.6177 0.082 Uiso 1 1 calc R . .
H18C H 0.3817 0.4605 0.5382 0.082 Uiso 1 1 calc R . .
C19 C 0.13985(9) 0.17018(19) 0.27244(15) 0.0296(5) Uani 1 1 d . . .
C20 C 0.07081(10) 0.2546(2) 0.12817(18) 0.0443(6) Uani 1 1 d . . .
H20A H 0.0691 0.3216 0.0814 0.053 Uiso 1 1 calc R . .
H20B H 0.0415 0.2634 0.1658 0.053 Uiso 1 1 calc R . .
H20C H 0.065 0.1804 0.0894 0.053 Uiso 1 1 calc R . .
C21 C 0.11778(10) -0.0086(2) 0.35591(19) 0.0399(6) Uani 1 1 d . . .
H21A H 0.0853 -0.0431 0.3757 0.048 Uiso 1 1 calc R . .
H21B H 0.1482 0.0033 0.4166 0.048 Uiso 1 1 calc R . .
H21C H 0.1304 -0.0624 0.3089 0.048 Uiso 1 1 calc R . .
C22 C 0.16622(10) 0.34192(19) 0.18718(17) 0.0329(5) Uani 1 1 d . . .
C23 C 0.18447(10) 0.4243(2) 0.26327(18) 0.0389(5) Uani 1 1 d . . .
H23 H 0.171 0.4226 0.3235 0.047 Uiso 1 1 calc R . .
C24 C 0.22286(12) 0.5097(2) 0.2501(2) 0.0493(7) Uani 1 1 d . . .
H24 H 0.2358 0.5668 0.3019 0.059 Uiso 1 1 calc R . .
C25 C 0.24236(13) 0.5122(2) 0.1625(2) 0.0510(7) Uani 1 1 d . . .
H25 H 0.2686 0.5711 0.154 0.061 Uiso 1 1 calc R . .
C26 C 0.22385(12) 0.4296(2) 0.0874(2) 0.0483(6) Uani 1 1 d . . .
H26 H 0.2376 0.4311 0.0274 0.058 Uiso 1 1 calc R . .
C27 C 0.18525(11) 0.3441(2) 0.09869(18) 0.0415(6) Uani 1 1 d . . .
H27 H 0.172 0.2877 0.0464 0.05 Uiso 1 1 calc R . .
C28 C 0.04790(9) 0.1530(2) 0.31052(17) 0.0337(5) Uani 1 1 d . . .
C29 C 0.00021(11) 0.0871(3) 0.2729(2) 0.0527(7) Uani 1 1 d . . .
H29 H 0.0025 0.013 0.2406 0.063 Uiso 1 1 calc R . .
C30 C -0.05078(12) 0.1303(3) 0.2827(3) 0.0666(9) Uani 1 1 d . . .
H30 H -0.0839 0.0862 0.2557 0.08 Uiso 1 1 calc R . .
C31 C -0.05427(12) 0.2363(3) 0.3310(2) 0.0590(8) Uani 1 1 d . . .
H31 H -0.0895 0.2644 0.3387 0.071 Uiso 1 1 calc R . .
C32 C -0.00652(11) 0.3016(2) 0.36814(19) 0.0453(6) Uani 1 1 d . . .
H32 H -0.0088 0.3751 0.4012 0.054 Uiso 1 1 calc R . .
C33 C 0.04486(10) 0.2605(2) 0.35752(16) 0.0342(5) Uani 1 1 d . . .
H33 H 0.0778 0.3061 0.3824 0.041 Uiso 1 1 calc R . .
S1 S 0.13811(3) -0.01902(5) 0.04031(5) 0.04285(19) Uani 1 1 d . . .
F1 F 0.16198(11) -0.24586(16) 0.04563(17) 0.0955(8) Uani 1 1 d . . .
F2 F 0.22925(8) -0.1316(2) 0.03174(18) 0.0908(7) Uani 1 1 d . . .
F3 F 0.16149(9) -0.16342(16) -0.09529(13) 0.0705(5) Uani 1 1 d . . .
O2 O 0.15899(9) 0.07812(16) -0.00725(14) 0.0514(5) Uani 1 1 d . . .
O3 O 0.08009(9) -0.0444(2) -0.0003(2) 0.0727(6) Uani 1 1 d . . .
O4 O 0.15484(11) -0.02124(18) 0.14833(14) 0.0714(7) Uani 1 1 d . . .
C34 C 0.17393(13) -0.1462(2) 0.0041(2) 0.0502(7) 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 0 '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 0.006 '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'
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 P1 O1 105.72(9) . . ?
C19 O1 P1 124.84(13) . . ?
C1 N1 P1 166.19(17) . . ?
C19 N2 C22 120.55(18) . . ?
C19 N2 C20 122.4(2) . . ?
C22 N2 C20 117.04(18) . . ?
C19 N3 C28 122.78(19) . . ?
C19 N3 C21 120.07(19) . . ?
C28 N3 C21 116.30(19) . . ?
N1 C1 C6 120.58(19) . . ?
N1 C1 C2 118.2(2) . . ?
C6 C1 C2 121.1(2) . . ?
C3 C2 C1 117.0(2) . . ?
C3 C2 C7 119.73(19) . . ?
C1 C2 C7 123.3(2) . . ?
C2 C3 C4 124.0(2) . . ?
C5 C4 C3 116.9(2) . . ?
C5 C4 C8 123.2(2) . . ?
C3 C4 C8 119.93(19) . . ?
C4 C5 C6 123.3(2) . . ?
C5 C6 C1 117.8(2) . . ?
C5 C6 C9 119.1(2) . . ?
C1 C6 C9 123.2(2) . . ?
C10 C7 C12 106.2(2) . . ?
C10 C7 C2 110.9(2) . . ?
C12 C7 C2 111.7(2) . . ?
C10 C7 C11 111.4(2) . . ?
C12 C7 C11 106.0(2) . . ?
C2 C7 C11 110.5(2) . . ?
C15 C8 C13 108.1(2) . . ?
C15 C8 C14 108.4(2) . . ?
C13 C8 C14 109.4(2) . . ?
C15 C8 C4 112.23(19) . . ?
C13 C8 C4 109.77(19) . . ?
C14 C8 C4 108.80(19) . . ?
C17 C9 C16 111.7(2) . . ?
C17 C9 C18 106.9(2) . . ?
C16 C9 C18 105.5(2) . . ?
C17 C9 C6 110.9(2) . . ?
C16 C9 C6 110.02(19) . . ?
C18 C9 C6 111.7(2) . . ?
O1 C19 N2 120.5(2) . . ?
O1 C19 N3 116.56(19) . . ?
N2 C19 N3 122.9(2) . . ?
C23 C22 C27 121.1(2) . . ?
C23 C22 N2 119.3(2) . . ?
C27 C22 N2 119.6(2) . . ?
C22 C23 C24 118.8(2) . . ?
C25 C24 C23 120.6(2) . . ?
C26 C25 C24 120.0(3) . . ?
C25 C26 C27 120.4(2) . . ?
C22 C27 C26 119.1(2) . . ?
C33 C28 C29 120.7(2) . . ?
C33 C28 N3 119.4(2) . . ?
C29 C28 N3 119.8(2) . . ?
C30 C29 C28 119.1(3) . . ?
C31 C30 C29 120.8(3) . . ?
C30 C31 C32 119.7(3) . . ?
C31 C32 C33 120.2(3) . . ?
C28 C33 C32 119.5(2) . . ?
O4 S1 O2 115.46(13) . . ?
O4 S1 O3 114.34(16) . . ?
O2 S1 O3 114.33(13) . . ?
O4 S1 C34 102.89(13) . . ?
O2 S1 C34 103.67(12) . . ?
O3 S1 C34 104.00(14) . . ?
F1 C34 F3 106.7(2) . . ?
F1 C34 F2 107.5(2) . . ?
F3 C34 F2 106.3(2) . . ?
F1 C34 S 112.8(2) . . ?
F3 C34 S 112.42(19) . . ?
F2 C34 S 110.8(2) . . ?
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
P1 N1 1.486(2) . ?
P1 O1 1.7897(16) . ?
O1 C19 1.317(3) . ?
N1 C1 1.405(3) . ?
N2 C19 1.331(3) . ?
N2 C22 1.453(3) . ?
N2 C20 1.472(3) . ?
N3 C19 1.334(3) . ?
N3 C28 1.445(3) . ?
N3 C21 1.473(3) . ?
C1 C6 1.411(3) . ?
C1 C2 1.424(3) . ?
C2 C3 1.386(3) . ?
C2 C7 1.542(3) . ?
C3 C4 1.388(3) . ?
C4 C5 1.387(3) . ?
C4 C8 1.532(3) . ?
C5 C6 1.391(3) . ?
C6 C9 1.549(3) . ?
C7 C10 1.535(4) . ?
C7 C12 1.541(3) . ?
C7 C11 1.545(3) . ?
C8 C15 1.525(3) . ?
C8 C13 1.531(3) . ?
C8 C14 1.531(3) . ?
C9 C17 1.533(4) . ?
C9 C16 1.536(3) . ?
C9 C18 1.543(4) . ?
C22 C23 1.381(3) . ?
C22 C27 1.385(3) . ?
C23 C24 1.387(4) . ?
C24 C25 1.381(4) . ?
C25 C26 1.375(4) . ?
C26 C27 1.385(4) . ?
C28 C33 1.379(3) . ?
C28 C29 1.379(3) . ?
C29 C30 1.379(4) . ?
C30 C31 1.375(5) . ?
C31 C32 1.376(4) . ?
C32 C33 1.383(3) . ?
S1 O4 1.423(2) . ?
S1 O2 1.4254(19) . ?
S1 O3 1.431(2) . ?
S1 C34 1.809(3) . ?
F1 C34 1.320(3) . ?
F2 C34 1.332(4) . ?
F3 C34 1.322(3) . ?
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 P1 O1 C19 -178.55(17) . . . . ?
O1 P1 N1 C1 14.4(8) . . . . ?
P1 N1 C1 C6 -97.1(7) . . . . ?
P1 N1 C1 C2 86.7(8) . . . . ?
N1 C1 C2 C3 176.79(19) . . . . ?
C6 C1 C2 C3 0.6(3) . . . . ?
N1 C1 C2 C7 -3.0(3) . . . . ?
C6 C1 C2 C7 -179.2(2) . . . . ?
C1 C2 C3 C4 -1.6(3) . . . . ?
C7 C2 C3 C4 178.2(2) . . . . ?
C2 C3 C4 C5 1.8(3) . . . . ?
C2 C3 C4 C8 -178.1(2) . . . . ?
C3 C4 C5 C6 -0.9(3) . . . . ?
C8 C4 C5 C6 179.0(2) . . . . ?
C4 C5 C6 C1 -0.1(3) . . . . ?
C4 C5 C6 C9 -179.8(2) . . . . ?
N1 C1 C6 C5 -175.9(2) . . . . ?
C2 C1 C6 C5 0.2(3) . . . . ?
N1 C1 C6 C9 3.8(3) . . . . ?
C2 C1 C6 C9 179.9(2) . . . . ?
C3 C2 C7 C10 -118.3(2) . . . . ?
C1 C2 C7 C10 61.5(3) . . . . ?
C3 C2 C7 C12 -0.1(3) . . . . ?
C1 C2 C7 C12 179.8(2) . . . . ?
C3 C2 C7 C11 117.6(2) . . . . ?
C1 C2 C7 C11 -62.6(3) . . . . ?
C5 C4 C8 C15 -3.8(3) . . . . ?
C3 C4 C8 C15 176.0(2) . . . . ?
C5 C4 C8 C13 -124.1(2) . . . . ?
C3 C4 C8 C13 55.7(3) . . . . ?
C5 C4 C8 C14 116.2(2) . . . . ?
C3 C4 C8 C14 -64.0(3) . . . . ?
C5 C6 C9 C17 120.9(2) . . . . ?
C1 C6 C9 C17 -58.8(3) . . . . ?
C5 C6 C9 C16 -115.1(2) . . . . ?
C1 C6 C9 C16 65.2(3) . . . . ?
C5 C6 C9 C18 1.7(3) . . . . ?
C1 C6 C9 C18 -177.9(2) . . . . ?
P1 O1 C19 N2 -44.2(3) . . . . ?
P1 O1 C19 N3 136.20(17) . . . . ?
C22 N2 C19 O1 -17.7(3) . . . . ?
C20 N2 C19 O1 160.4(2) . . . . ?
C22 N2 C19 N3 161.9(2) . . . . ?
C20 N2 C19 N3 -20.0(3) . . . . ?
C28 N3 C19 O1 146.48(19) . . . . ?
C21 N3 C19 O1 -22.6(3) . . . . ?
C28 N3 C19 N2 -33.1(3) . . . . ?
C21 N3 C19 N2 157.8(2) . . . . ?
C19 N2 C22 C23 -65.4(3) . . . . ?
C20 N2 C22 C23 116.4(2) . . . . ?
C19 N2 C22 C27 115.1(2) . . . . ?
C20 N2 C22 C27 -63.1(3) . . . . ?
C27 C22 C23 C24 -0.5(4) . . . . ?
N2 C22 C23 C24 -180.0(2) . . . . ?
C22 C23 C24 C25 0.1(4) . . . . ?
C23 C24 C25 C26 -0.2(4) . . . . ?
C24 C25 C26 C27 0.6(4) . . . . ?
C23 C22 C27 C26 0.9(4) . . . . ?
N2 C22 C27 C26 -179.6(2) . . . . ?
C25 C26 C27 C22 -1.0(4) . . . . ?
C19 N3 C28 C33 -50.4(3) . . . . ?
C21 N3 C28 C33 119.0(2) . . . . ?
C19 N3 C28 C29 132.8(3) . . . . ?
C21 N3 C28 C29 -57.8(3) . . . . ?
C33 C28 C29 C30 0.1(4) . . . . ?
N3 C28 C29 C30 176.9(3) . . . . ?
C28 C29 C30 C31 -1.3(5) . . . . ?
C29 C30 C31 C32 1.4(5) . . . . ?
C30 C31 C32 C33 -0.4(4) . . . . ?
C29 C28 C33 C32 0.9(4) . . . . ?
N3 C28 C33 C32 -175.8(2) . . . . ?
C31 C32 C33 C28 -0.8(4) . . . . ?
O4 S1 C34 F1 56.2(3) . . . . ?
O2 S1 C34 F1 176.9(2) . . . . ?
O3 S1 C34 F1 -63.3(3) . . . . ?
O4 S1 C34 F3 176.9(2) . . . . ?
O2 S1 C34 F3 -62.5(2) . . . . ?
O3 S1 C34 F3 57.4(2) . . . . ?
O4 S1 C34 F2 -64.3(2) . . . . ?
O2 S1 C34 F2 56.3(2) . . . . ?
O3 S1 C34 F2 176.1(2) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30660931
