#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/24/7002431.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_7002431
loop_
_publ_author_name
'Kozlov, V. A.'
'Aleksanyan, D. V.'
'Nelyubina, Yu. V.'
'Lyssenko, K. A.'
'Gutsul, E. I.'
'Vasil'ev, A. A.'
'Petrovskii, P. V.'
'Odinets, I. L.'
_publ_section_title
;
 5,6-Membered palladium pincer complexes of
 1-thiophosphoryloxy-3-thiophosphorylbenzenes. Synthesis, X-ray
 structure, and catalytic activity
;
_journal_issue                   40
_journal_name_full               'Dalton Transactions'
_journal_page_first              8657
_journal_page_last               8666
_journal_paper_doi               10.1039/b907644a
_journal_year                    2009
_chemical_formula_moiety         'C26 H34 N2 O P2 S2'
_chemical_formula_sum            'C26 H34 N2 O P2 S2'
_chemical_formula_weight         516.61
_chemical_name_systematic
;
?
;
_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                83.718(16)
_cell_angle_beta                 78.009(16)
_cell_angle_gamma                66.27(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1250(16)
_cell_length_b                   11.081(3)
_cell_length_c                   14.998(3)
_cell_measurement_reflns_used    658
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     1357.4(6)
_computing_cell_refinement       'SAINTPlus (Bruker, 1998a)'
_computing_data_collection       'SMART (Bruker, 1998b)'
_computing_data_reduction        'SAINTPlus (Bruker, 1998a)'
_computing_molecular_graphics    'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_computing_publication_material  'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_computing_structure_refinement  'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_computing_structure_solution    'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0612
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15045
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.335
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998a)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         7182
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0507
_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)+(0.0500P)²+0.5700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1224
_reflns_number_gt                4787
_reflns_number_total             7182
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b907644a.txt
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7002431
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
P1 P -0.05492(7) 0.67106(5) 0.14400(4) 0.02313(13) Uani 1 1 d . . .
S1 S -0.13067(7) 0.53009(5) 0.18292(4) 0.02917(14) Uani 1 1 d . . .
P2 P 0.45374(6) 0.28461(5) 0.30673(4) 0.02210(13) Uani 1 1 d . . .
S2 S 0.67996(7) 0.17016(6) 0.31284(4) 0.03038(15) Uani 1 1 d . . .
O1 O 0.12318(18) 0.61996(14) 0.07808(10) 0.0259(3) Uani 1 1 d . . .
N1 N -0.0395(2) 0.74295(17) 0.22933(12) 0.0243(4) Uani 1 1 d . . .
N2 N -0.1479(2) 0.78953(18) 0.07493(12) 0.0257(4) Uani 1 1 d . . .
C1 C 0.2535(3) 0.5048(2) 0.09417(14) 0.0229(4) Uani 1 1 d . . .
C2 C 0.2851(2) 0.4633(2) 0.18146(14) 0.0228(4) Uani 1 1 d . . .
H2A H 0.2148 0.5118 0.2329 0.027 Uiso 1 1 calc R . .
C3 C 0.4216(2) 0.3495(2) 0.19266(14) 0.0224(4) Uani 1 1 d . . .
C4 C 0.5287(3) 0.2811(2) 0.11739(15) 0.0255(5) Uani 1 1 d . . .
H4A H 0.6235 0.2053 0.1251 0.031 Uiso 1 1 calc R . .
C5 C 0.4944(3) 0.3258(2) 0.03058(15) 0.0287(5) Uani 1 1 d . . .
H5A H 0.5669 0.2797 -0.0212 0.034 Uiso 1 1 calc R . .
C6 C 0.3563(3) 0.4363(2) 0.01843(15) 0.0256(5) Uani 1 1 d . . .
H6A H 0.3326 0.4646 -0.0410 0.031 Uiso 1 1 calc R . .
C7 C -0.0991(3) 0.7162(2) 0.32543(15) 0.0324(5) Uani 1 1 d . . .
H7A H -0.0327 0.7309 0.3643 0.039 Uiso 1 1 calc R . .
H7B H -0.0851 0.6226 0.3333 0.039 Uiso 1 1 calc R . .
C8 C -0.2775(3) 0.8034(2) 0.35681(18) 0.0415(6) Uani 1 1 d . . .
H8A H -0.3110 0.7833 0.4212 0.062 Uiso 1 1 calc R . .
H8B H -0.3443 0.7867 0.3201 0.062 Uiso 1 1 calc R . .
H8C H -0.2921 0.8963 0.3493 0.062 Uiso 1 1 calc R . .
C9 C 0.0247(3) 0.8480(2) 0.21141(17) 0.0303(5) Uani 1 1 d . . .
H9A H -0.0497 0.9245 0.2490 0.036 Uiso 1 1 calc R . .
H9B H 0.0259 0.8772 0.1466 0.036 Uiso 1 1 calc R . .
C10 C 0.1945(3) 0.8056(2) 0.23175(19) 0.0382(6) Uani 1 1 d . . .
H10A H 0.2298 0.8793 0.2183 0.057 Uiso 1 1 calc R . .
H10B H 0.2696 0.7310 0.1938 0.057 Uiso 1 1 calc R . .
H10C H 0.1939 0.7789 0.2963 0.057 Uiso 1 1 calc R . .
C11 C -0.2862(3) 0.9102(2) 0.10949(17) 0.0307(5) Uani 1 1 d . . .
H11A H -0.2866 0.9840 0.0658 0.037 Uiso 1 1 calc R . .
H11B H -0.2690 0.9312 0.1680 0.037 Uiso 1 1 calc R . .
C12 C -0.4521(3) 0.9029(3) 0.1245(2) 0.0460(7) Uani 1 1 d . . .
H12A H -0.5357 0.9857 0.1498 0.069 Uiso 1 1 calc R . .
H12B H -0.4534 0.8296 0.1672 0.069 Uiso 1 1 calc R . .
H12C H -0.4744 0.8886 0.0662 0.069 Uiso 1 1 calc R . .
C13 C -0.1260(3) 0.7660(2) -0.02277(15) 0.0302(5) Uani 1 1 d . . .
H13A H -0.2339 0.7965 -0.0409 0.036 Uiso 1 1 calc R . .
H13B H -0.0694 0.6703 -0.0334 0.036 Uiso 1 1 calc R . .
C14 C -0.0277(4) 0.8383(3) -0.08090(19) 0.0522(8) Uani 1 1 d . . .
H14A H -0.0178 0.8233 -0.1455 0.078 Uiso 1 1 calc R . .
H14B H 0.0809 0.8052 -0.0650 0.078 Uiso 1 1 calc R . .
H14C H -0.0828 0.9329 -0.0697 0.078 Uiso 1 1 calc R . .
C15 C 0.3164(3) 0.1999(2) 0.34228(14) 0.0227(4) Uani 1 1 d . . .
C16 C 0.1719(3) 0.2377(2) 0.30901(15) 0.0290(5) Uani 1 1 d . . .
H16A H 0.1425 0.3104 0.2670 0.035 Uiso 1 1 calc R . .
C17 C 0.0708(3) 0.1693(3) 0.33718(16) 0.0344(6) Uani 1 1 d . . .
H17A H -0.0279 0.1958 0.3146 0.041 Uiso 1 1 calc R . .
C18 C 0.1130(3) 0.0633(3) 0.39765(16) 0.0364(6) Uani 1 1 d . . .
H18A H 0.0449 0.0156 0.4156 0.044 Uiso 1 1 calc R . .
C19 C 0.2544(3) 0.0264(2) 0.43220(17) 0.0371(6) Uani 1 1 d . . .
H19A H 0.2819 -0.0453 0.4751 0.045 Uiso 1 1 calc R . .
C20 C 0.3563(3) 0.0937(2) 0.40455(16) 0.0292(5) Uani 1 1 d . . .
H20A H 0.4539 0.0673 0.4282 0.035 Uiso 1 1 calc R . .
C21 C 0.3773(2) 0.4284(2) 0.37694(14) 0.0225(4) Uani 1 1 d . . .
C22 C 0.4617(3) 0.5111(2) 0.36110(16) 0.0283(5) Uani 1 1 d . . .
H22A H 0.5531 0.4938 0.3130 0.034 Uiso 1 1 calc R . .
C23 C 0.4127(3) 0.6188(2) 0.41538(16) 0.0328(5) Uani 1 1 d . . .
H23A H 0.4699 0.6756 0.4041 0.039 Uiso 1 1 calc R . .
C24 C 0.2805(3) 0.6439(2) 0.48608(16) 0.0330(5) Uani 1 1 d . . .
H24A H 0.2477 0.7174 0.5235 0.040 Uiso 1 1 calc R . .
C25 C 0.1965(3) 0.5620(2) 0.50205(17) 0.0331(5) Uani 1 1 d . . .
H25A H 0.1060 0.5791 0.5506 0.040 Uiso 1 1 calc R . .
C26 C 0.2437(3) 0.4546(2) 0.44741(15) 0.0278(5) Uani 1 1 d . . .
H26A H 0.1848 0.3990 0.4582 0.033 Uiso 1 1 calc 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'
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
O1 P1 N1 106.59(9) . . ?
O1 P1 N2 96.44(9) . . ?
N1 P1 N2 106.44(9) . . ?
O1 P1 S1 112.49(7) . . ?
N1 P1 S1 112.97(7) . . ?
N2 P1 S1 120.08(7) . . ?
C15 P2 C3 104.77(10) . . ?
C15 P2 C21 107.03(10) . . ?
C3 P2 C21 105.33(10) . . ?
C15 P2 S2 112.64(8) . . ?
C3 P2 S2 113.61(8) . . ?
C21 P2 S2 112.80(7) . . ?
C1 O1 P1 124.17(13) . . ?
C7 N1 C9 116.64(18) . . ?
C7 N1 P1 123.27(15) . . ?
C9 N1 P1 119.92(15) . . ?
C11 N2 C13 115.74(18) . . ?
C11 N2 P1 121.70(15) . . ?
C13 N2 P1 120.73(15) . . ?
C6 C1 C2 121.1(2) . . ?
C6 C1 O1 116.87(19) . . ?
C2 C1 O1 121.95(19) . . ?
C1 C2 C3 119.11(19) . . ?
C1 C2 H2A 120.4 . . ?
C3 C2 H2A 120.4 . . ?
C4 C3 C2 120.7(2) . . ?
C4 C3 P2 119.52(16) . . ?
C2 C3 P2 119.67(16) . . ?
C3 C4 C5 118.8(2) . . ?
C3 C4 H4A 120.6 . . ?
C5 C4 H4A 120.6 . . ?
C6 C5 C4 121.2(2) . . ?
C6 C5 H5A 119.4 . . ?
C4 C5 H5A 119.4 . . ?
C1 C6 C5 119.0(2) . . ?
C1 C6 H6A 120.5 . . ?
C5 C6 H6A 120.5 . . ?
N1 C7 C8 112.44(19) . . ?
N1 C7 H7A 109.1 . . ?
C8 C7 H7A 109.1 . . ?
N1 C7 H7B 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C10 113.62(19) . . ?
N1 C9 H9A 108.8 . . ?
C10 C9 H9A 108.8 . . ?
N1 C9 H9B 108.8 . . ?
C10 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 C12 115.2(2) . . ?
N2 C11 H11A 108.5 . . ?
C12 C11 H11A 108.5 . . ?
N2 C11 H11B 108.5 . . ?
C12 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 C14 111.1(2) . . ?
N2 C13 H13A 109.4 . . ?
C14 C13 H13A 109.4 . . ?
N2 C13 H13B 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 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 . . ?
C20 C15 C16 118.9(2) . . ?
C20 C15 P2 119.19(17) . . ?
C16 C15 P2 121.93(17) . . ?
C17 C16 C15 120.2(2) . . ?
C17 C16 H16A 119.9 . . ?
C15 C16 H16A 119.9 . . ?
C18 C17 C16 120.3(2) . . ?
C18 C17 H17A 119.9 . . ?
C16 C17 H17A 119.9 . . ?
C17 C18 C19 120.0(2) . . ?
C17 C18 H18A 120.0 . . ?
C19 C18 H18A 120.0 . . ?
C18 C19 C20 120.2(2) . . ?
C18 C19 H19A 119.9 . . ?
C20 C19 H19A 119.9 . . ?
C19 C20 C15 120.4(2) . . ?
C19 C20 H20A 119.8 . . ?
C15 C20 H20A 119.8 . . ?
C26 C21 C22 119.6(2) . . ?
C26 C21 P2 122.57(17) . . ?
C22 C21 P2 117.73(17) . . ?
C23 C22 C21 120.0(2) . . ?
C23 C22 H22A 120.0 . . ?
C21 C22 H22A 120.0 . . ?
C22 C23 C24 120.3(2) . . ?
C22 C23 H23A 119.9 . . ?
C24 C23 H23A 119.9 . . ?
C25 C24 C23 119.9(2) . . ?
C25 C24 H24A 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C24 C25 C26 120.3(2) . . ?
C24 C25 H25A 119.9 . . ?
C26 C25 H25A 119.9 . . ?
C25 C26 C21 119.9(2) . . ?
C25 C26 H26A 120.0 . . ?
C21 C26 H26A 120.0 . . ?
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 O1 1.6289(16) . ?
P1 N1 1.6371(19) . ?
P1 N2 1.6394(19) . ?
P1 S1 1.9392(9) . ?
P2 C15 1.815(2) . ?
P2 C3 1.817(2) . ?
P2 C21 1.817(2) . ?
P2 S2 1.9555(9) . ?
O1 C1 1.389(2) . ?
N1 C7 1.474(3) . ?
N1 C9 1.479(3) . ?
N2 C11 1.474(3) . ?
N2 C13 1.475(3) . ?
C1 C6 1.386(3) . ?
C1 C2 1.388(3) . ?
C2 C3 1.395(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.392(3) . ?
C4 C5 1.394(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.388(3) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C8 1.523(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.514(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.517(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.518(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C20 1.395(3) . ?
C15 C16 1.395(3) . ?
C16 C17 1.391(3) . ?
C16 H16A 0.9500 . ?
C17 C18 1.378(3) . ?
C17 H17A 0.9500 . ?
C18 C19 1.381(4) . ?
C18 H18A 0.9500 . ?
C19 C20 1.387(3) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C26 1.391(3) . ?
C21 C22 1.392(3) . ?
C22 C23 1.384(3) . ?
C22 H22A 0.9500 . ?
C23 C24 1.385(3) . ?
C23 H23A 0.9500 . ?
C24 C25 1.380(3) . ?
C24 H24A 0.9500 . ?
C25 C26 1.388(3) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
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 C1 80.45(17) . . . . ?
N2 P1 O1 C1 -170.23(16) . . . . ?
S1 P1 O1 C1 -43.89(17) . . . . ?
O1 P1 N1 C7 -132.27(17) . . . . ?
N2 P1 N1 C7 125.60(17) . . . . ?
S1 P1 N1 C7 -8.24(19) . . . . ?
O1 P1 N1 C9 52.80(17) . . . . ?
N2 P1 N1 C9 -49.32(18) . . . . ?
S1 P1 N1 C9 176.84(14) . . . . ?
O1 P1 N2 C11 -150.11(17) . . . . ?
N1 P1 N2 C11 -40.67(19) . . . . ?
S1 P1 N2 C11 89.21(17) . . . . ?
O1 P1 N2 C13 45.97(18) . . . . ?
N1 P1 N2 C13 155.41(16) . . . . ?
S1 P1 N2 C13 -74.71(18) . . . . ?
P1 O1 C1 C6 145.38(16) . . . . ?
P1 O1 C1 C2 -37.9(3) . . . . ?
C6 C1 C2 C3 -1.0(3) . . . . ?
O1 C1 C2 C3 -177.54(18) . . . . ?
C1 C2 C3 C4 2.6(3) . . . . ?
C1 C2 C3 P2 -173.89(15) . . . . ?
C15 P2 C3 C4 -98.42(18) . . . . ?
C21 P2 C3 C4 148.86(17) . . . . ?
S2 P2 C3 C4 24.92(19) . . . . ?
C15 P2 C3 C2 78.14(18) . . . . ?
C21 P2 C3 C2 -34.59(19) . . . . ?
S2 P2 C3 C2 -158.52(15) . . . . ?
C2 C3 C4 C5 -2.1(3) . . . . ?
P2 C3 C4 C5 174.40(16) . . . . ?
C3 C4 C5 C6 0.0(3) . . . . ?
C2 C1 C6 C5 -1.1(3) . . . . ?
O1 C1 C6 C5 175.60(19) . . . . ?
C4 C5 C6 C1 1.7(3) . . . . ?
C9 N1 C7 C8 87.7(2) . . . . ?
P1 N1 C7 C8 -87.3(2) . . . . ?
C7 N1 C9 C10 77.3(3) . . . . ?
P1 N1 C9 C10 -107.4(2) . . . . ?
C13 N2 C11 C12 76.4(3) . . . . ?
P1 N2 C11 C12 -88.3(2) . . . . ?
C11 N2 C13 C14 85.3(3) . . . . ?
P1 N2 C13 C14 -109.9(2) . . . . ?
C3 P2 C15 C20 151.76(17) . . . . ?
C21 P2 C15 C20 -96.73(18) . . . . ?
S2 P2 C15 C20 27.79(19) . . . . ?
C3 P2 C15 C16 -28.1(2) . . . . ?
C21 P2 C15 C16 83.4(2) . . . . ?
S2 P2 C15 C16 -152.08(16) . . . . ?
C20 C15 C16 C17 -0.6(3) . . . . ?
P2 C15 C16 C17 179.29(18) . . . . ?
C15 C16 C17 C18 -0.4(4) . . . . ?
C16 C17 C18 C19 1.5(4) . . . . ?
C17 C18 C19 C20 -1.6(4) . . . . ?
C18 C19 C20 C15 0.6(4) . . . . ?
C16 C15 C20 C19 0.5(3) . . . . ?
P2 C15 C20 C19 -179.37(18) . . . . ?
C15 P2 C21 C26 4.0(2) . . . . ?
C3 P2 C21 C26 115.12(19) . . . . ?
S2 P2 C21 C26 -120.43(17) . . . . ?
C15 P2 C21 C22 -178.92(17) . . . . ?
C3 P2 C21 C22 -67.80(18) . . . . ?
S2 P2 C21 C22 56.65(18) . . . . ?
C26 C21 C22 C23 0.0(3) . . . . ?
P2 C21 C22 C23 -177.15(17) . . . . ?
C21 C22 C23 C24 0.6(3) . . . . ?
C22 C23 C24 C25 -0.5(4) . . . . ?
C23 C24 C25 C26 -0.2(4) . . . . ?
C24 C25 C26 C21 0.8(3) . . . . ?
C22 C21 C26 C25 -0.7(3) . . . . ?
P2 C21 C26 C25 176.35(17) . . . . ?
loop_
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_cod_related_entry_code
1 ChemSpider 30652635
