#------------------------------------------------------------------------------
#$Date: 2025-08-22 12:33:34 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301861 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/18/7151837.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_7151837
loop_
_publ_author_name
'Cinar, Mehmet Emin'
'Vavilala, Chandrasekhar'
'Fan, Jian'
'Schmittel, Michael'
_publ_section_title
;
 The thermal C2-C6/[2 + 2] cyclisation of enyne-allenes: reversible
 diradical formation.
;
_journal_issue                   10
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              3776
_journal_page_last               3779
_journal_paper_doi               10.1039/c0ob01275k
_journal_volume                  9
_journal_year                    2011
_chemical_formula_moiety         'C36 H32 O P'
_chemical_formula_sum            'C36 H32 O P'
_chemical_formula_weight         511.59
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.34(3)
_cell_angle_beta                 107.73(3)
_cell_angle_gamma                102.33(3)
_cell_formula_units_Z            2
_cell_length_a                   9.0854(18)
_cell_length_b                   13.430(3)
_cell_length_c                   13.560(3)
_cell_measurement_reflns_used    4754
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.15
_cell_measurement_theta_min      2.45
_cell_volume                     1512.0(7)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.1092
_diffrn_reflns_av_sigmaI/netI    0.1498
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18641
_diffrn_reflns_theta_full        28.23
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_T_max  0.9874
_exptl_absorpt_correction_T_min  0.9732
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;Crystal description with 6 faces,
X-SHAPE 1.06 (STOE & Cie, 1999)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             542
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.723
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6849
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.724
_refine_ls_R_factor_all          0.1750
_refine_ls_R_factor_gt           0.0501
_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)+(0.0583P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1455
_reflns_number_gt                2057
_reflns_number_total             6849
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ob01275k.txt
_cod_data_source_block           1
_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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'contr' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

'_atom_sites_solution_primary' value 'heavy atom' was changed to
'heavy'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        1512.0(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7151837
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
C1 C 2.1428(3) 0.7139(2) 1.9497(2) 0.0596(8) Uani 1 1 d . . .
C2 C 2.2442(4) 0.6488(2) 1.9809(2) 0.0592(7) Uani 1 1 d . . .
C3 C 2.3777(4) 0.6830(2) 2.0734(2) 0.0718(9) Uani 1 1 d . . .
H3A H 2.4442 0.6397 2.0943 0.086 Uiso 1 1 calc R . .
C4 C 2.4116(4) 0.7794(2) 2.1336(2) 0.0732(9) Uani 1 1 d . . .
H4A H 2.5017 0.8016 2.1941 0.088 Uiso 1 1 calc R . .
C5 C 2.3124(4) 0.8432(2) 2.1045(2) 0.0713(9) Uani 1 1 d . . .
H5A H 2.3346 0.9083 2.1456 0.086 Uiso 1 1 calc R . .
C6 C 2.1796(4) 0.8104(2) 2.0139(2) 0.0686(8) Uani 1 1 d . . .
H6A H 2.1129 0.8540 1.9954 0.082 Uiso 1 1 calc R . .
C7 C 2.2106(4) 0.5475(2) 1.9186(2) 0.0662(8) Uani 1 1 d . . .
C8 C 2.1808(4) 0.4633(2) 1.8657(3) 0.0700(8) Uani 1 1 d . . .
C9 C 2.1424(4) 0.3616(2) 1.8017(2) 0.0635(8) Uani 1 1 d . . .
C10 C 2.0143(4) 0.2848(2) 1.8039(3) 0.0768(9) Uani 1 1 d . . .
H10A H 1.9540 0.2985 1.8457 0.092 Uiso 1 1 calc R . .
C11 C 1.9783(5) 0.1870(2) 1.7424(3) 0.0855(10) Uani 1 1 d . . .
H11A H 1.8939 0.1347 1.7439 0.103 Uiso 1 1 calc R . .
C12 C 2.0645(5) 0.1669(2) 1.6801(3) 0.0818(10) Uani 1 1 d . . .
H12A H 2.0371 0.1014 1.6385 0.098 Uiso 1 1 calc R . .
C13 C 2.1924(4) 0.2425(3) 1.6777(3) 0.0818(10) Uani 1 1 d . . .
H13A H 2.2519 0.2284 1.6354 0.098 Uiso 1 1 calc R . .
C14 C 2.2302(4) 0.3399(2) 1.7398(3) 0.0742(9) Uani 1 1 d . . .
H14A H 2.3167 0.3912 1.7395 0.089 Uiso 1 1 calc R . .
C15 C 2.0018(4) 0.6779(2) 1.8541(2) 0.0658(8) Uani 1 1 d . . .
H15A H 1.9939 0.6171 1.8103 0.079 Uiso 1 1 calc R . .
C16 C 1.8865(4) 0.7231(2) 1.8247(2) 0.0615(8) Uani 1 1 d . . .
C17 C 1.7668(4) 0.7667(2) 1.8003(2) 0.0600(8) Uani 1 1 d . . .
C18 C 1.6305(4) 0.7402(2) 1.8472(2) 0.0732(9) Uani 1 1 d . . .
C19 C 1.4669(4) 0.7252(3) 1.7639(3) 0.1128(14) Uani 1 1 d . . .
H19A H 1.4496 0.6690 1.7079 0.169 Uiso 1 1 calc R . .
H19B H 1.4629 0.7877 1.7362 0.169 Uiso 1 1 calc R . .
H19C H 1.3851 0.7095 1.7952 0.169 Uiso 1 1 calc R . .
C20 C 1.6319(5) 0.6400(3) 1.8912(4) 0.1164(15) Uani 1 1 d . . .
H20A H 1.6163 0.5839 1.8355 0.175 Uiso 1 1 calc R . .
H20B H 1.5473 0.6248 1.9202 0.175 Uiso 1 1 calc R . .
H20C H 1.7330 0.6486 1.9454 0.175 Uiso 1 1 calc R . .
C21 C 1.6582(6) 0.8299(3) 1.9366(3) 0.1263(16) Uani 1 1 d . . .
H21A H 1.6587 0.8929 1.9094 0.189 Uiso 1 1 calc R . .
H21B H 1.7592 0.8374 1.9904 0.189 Uiso 1 1 calc R . .
H21C H 1.5739 0.8155 1.9660 0.189 Uiso 1 1 calc R . .
C22 C 1.9693(3) 0.89069(19) 1.7089(2) 0.0598(7) Uani 1 1 d . . .
C23 C 2.0080(4) 0.8628(2) 1.6207(3) 0.0785(9) Uani 1 1 d . . .
H23A H 1.9279 0.8236 1.5596 0.094 Uiso 1 1 calc R . .
C24 C 2.1644(5) 0.8922(3) 1.6218(3) 0.0935(11) Uani 1 1 d . . .
H24A H 2.1880 0.8730 1.5615 0.112 Uiso 1 1 calc R . .
C25 C 2.2848(4) 0.9495(2) 1.7112(3) 0.0869(10) Uani 1 1 d . . .
H25A H 2.3898 0.9688 1.7119 0.104 Uiso 1 1 calc R . .
C26 C 2.2488(4) 0.9781(2) 1.7992(3) 0.0861(11) Uani 1 1 d . . .
H26A H 2.3297 1.0170 1.8600 0.103 Uiso 1 1 calc R . .
C27 C 2.0939(4) 0.9497(2) 1.7987(3) 0.0765(9) Uani 1 1 d . . .
H27A H 2.0715 0.9702 1.8592 0.092 Uiso 1 1 calc R . .
C28 C 1.6384(4) 0.7896(3) 1.5844(2) 0.0723(9) Uani 1 1 d . . .
C29 C 1.6261(5) 0.6878(3) 1.5474(3) 0.0918(11) Uani 1 1 d . . .
H29A H 1.6892 0.6520 1.5896 0.110 Uiso 1 1 calc R . .
C30 C 1.5202(7) 0.6372(4) 1.4476(4) 0.1307(18) Uani 1 1 d . . .
H30A H 1.5118 0.5680 1.4232 0.157 Uiso 1 1 calc R . .
C31 C 1.4285(7) 0.6914(6) 1.3857(4) 0.150(3) Uani 1 1 d . . .
H31A H 1.3568 0.6581 1.3193 0.180 Uiso 1 1 calc R . .
C32 C 1.4411(6) 0.7930(7) 1.4204(5) 0.148(2) Uani 1 1 d . . .
H32A H 1.3806 0.8293 1.3771 0.177 Uiso 1 1 calc R . .
C33 C 1.5436(5) 0.8416(4) 1.5196(3) 0.1080(13) Uani 1 1 d . . .
H33A H 1.5497 0.9104 1.5438 0.130 Uiso 1 1 calc R . .
C34 C 1.1092(6) 0.5944(4) 1.5065(5) 0.148(2) Uani 1 1 d D . .
H34A H 1.1809 0.6568 1.5105 0.178 Uiso 1 1 calc R . .
C35 C 1.0416(6) 0.5801(4) 1.5841(5) 0.173(3) Uani 1 1 d D . .
H35A H 1.0694 0.6337 1.6414 0.208 Uiso 1 1 calc R . .
C36 C 1.0661(7) 0.5118(5) 1.4213(4) 0.175(3) Uani 1 1 d D . .
H36A H 1.1105 0.5191 1.3683 0.210 Uiso 1 1 calc R . .
P1 P 1.76958(10) 0.85950(6) 1.71360(7) 0.0641(3) Uani 1 1 d . . .
O1 O 1.7200(3) 0.95333(14) 1.74598(19) 0.0867(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 0.0000 0.0000 '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'
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
C6 C1 C2 117.8(3) . . ?
C6 C1 C15 122.4(3) . . ?
C2 C1 C15 119.8(2) . . ?
C3 C2 C1 119.6(3) . . ?
C3 C2 C7 120.1(3) . . ?
C1 C2 C7 120.3(3) . . ?
C4 C3 C2 120.9(3) . . ?
C4 C3 H3A 119.6 . . ?
C2 C3 H3A 119.6 . . ?
C3 C4 C5 120.0(3) . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C4 C5 C6 119.8(3) . . ?
C4 C5 H5A 120.1 . . ?
C6 C5 H5A 120.1 . . ?
C5 C6 C1 121.9(3) . . ?
C5 C6 H6A 119.1 . . ?
C1 C6 H6A 119.1 . . ?
C8 C7 C2 179.1(3) . . ?
C7 C8 C9 179.2(3) . . ?
C14 C9 C10 119.8(3) . . ?
C14 C9 C8 121.2(3) . . ?
C10 C9 C8 119.0(3) . . ?
C9 C10 C11 118.7(3) . . ?
C9 C10 H10A 120.7 . . ?
C11 C10 H10A 120.7 . . ?
C12 C11 C10 121.0(3) . . ?
C12 C11 H11A 119.5 . . ?
C10 C11 H11A 119.5 . . ?
C11 C12 C13 120.8(3) . . ?
C11 C12 H12A 119.6 . . ?
C13 C12 H12A 119.6 . . ?
C12 C13 C14 118.5(3) . . ?
C12 C13 H13A 120.7 . . ?
C14 C13 H13A 120.7 . . ?
C9 C14 C13 121.2(3) . . ?
C9 C14 H14A 119.4 . . ?
C13 C14 H14A 119.4 . . ?
C16 C15 C1 126.0(3) . . ?
C16 C15 H15A 117.0 . . ?
C1 C15 H15A 117.0 . . ?
C15 C16 C17 176.0(3) . . ?
C16 C17 C18 120.4(3) . . ?
C16 C17 P1 117.9(2) . . ?
C18 C17 P1 121.7(2) . . ?
C19 C18 C21 109.5(3) . . ?
C19 C18 C20 108.2(3) . . ?
C21 C18 C20 109.3(3) . . ?
C19 C18 C17 111.3(3) . . ?
C21 C18 C17 108.1(3) . . ?
C20 C18 C17 110.4(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 117.3(3) . . ?
C23 C22 P1 124.1(2) . . ?
C27 C22 P1 118.5(3) . . ?
C22 C23 C24 121.0(3) . . ?
C22 C23 H23A 119.5 . . ?
C24 C23 H23A 119.5 . . ?
C25 C24 C23 120.5(4) . . ?
C25 C24 H24A 119.7 . . ?
C23 C24 H24A 119.7 . . ?
C26 C25 C24 119.3(4) . . ?
C26 C25 H25A 120.4 . . ?
C24 C25 H25A 120.4 . . ?
C25 C26 C27 120.6(3) . . ?
C25 C26 H26A 119.7 . . ?
C27 C26 H26A 119.7 . . ?
C26 C27 C22 121.2(3) . . ?
C26 C27 H27A 119.4 . . ?
C22 C27 H27A 119.4 . . ?
C29 C28 C33 118.4(3) . . ?
C29 C28 P1 123.4(3) . . ?
C33 C28 P1 118.1(3) . . ?
C28 C29 C30 120.9(4) . . ?
C28 C29 H29A 119.5 . . ?
C30 C29 H29A 119.5 . . ?
C31 C30 C29 118.9(5) . . ?
C31 C30 H30A 120.6 . . ?
C29 C30 H30A 120.6 . . ?
C32 C31 C30 121.0(5) . . ?
C32 C31 H31A 119.5 . . ?
C30 C31 H31A 119.5 . . ?
C31 C32 C33 119.6(5) . . ?
C31 C32 H32A 120.2 . . ?
C33 C32 H32A 120.2 . . ?
C32 C33 C28 121.1(5) . . ?
C32 C33 H33A 119.5 . . ?
C28 C33 H33A 119.5 . . ?
C35 C34 C36 118.0(5) . . ?
C35 C34 H34A 121.0 . . ?
C36 C34 H34A 121.0 . . ?
C36 C35 C34 121.6(5) 2_768 . ?
C36 C35 H35A 119.2 2_768 . ?
C34 C35 H35A 119.2 . . ?
C35 C36 C34 120.5(5) 2_768 . ?
C35 C36 H36A 119.8 2_768 . ?
C34 C36 H36A 119.8 . . ?
O1 P1 C22 112.58(14) . . ?
O1 P1 C28 111.25(16) . . ?
C22 P1 C28 107.13(15) . . ?
O1 P1 C17 113.96(14) . . ?
C22 P1 C17 105.56(14) . . ?
C28 P1 C17 105.85(14) . . ?
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 C6 1.391(4) . ?
C1 C2 1.408(4) . ?
C1 C15 1.463(4) . ?
C2 C3 1.401(4) . ?
C2 C7 1.439(4) . ?
C3 C4 1.371(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.375(4) . ?
C4 H4A 0.9300 . ?
C5 C6 1.381(4) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C8 1.199(4) . ?
C8 C9 1.445(4) . ?
C9 C14 1.371(4) . ?
C9 C10 1.391(4) . ?
C10 C11 1.392(4) . ?
C10 H10A 0.9300 . ?
C11 C12 1.357(5) . ?
C11 H11A 0.9300 . ?
C12 C13 1.381(5) . ?
C12 H12A 0.9300 . ?
C13 C14 1.388(4) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 C16 1.303(4) . ?
C15 H15A 0.9300 . ?
C16 C17 1.315(4) . ?
C17 C18 1.551(4) . ?
C17 P1 1.807(3) . ?
C18 C19 1.525(5) . ?
C18 C21 1.531(5) . ?
C18 C20 1.531(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.382(4) . ?
C22 C27 1.398(4) . ?
C22 P1 1.795(3) . ?
C23 C24 1.386(5) . ?
C23 H23A 0.9300 . ?
C24 C25 1.374(5) . ?
C24 H24A 0.9300 . ?
C25 C26 1.367(5) . ?
C25 H25A 0.9300 . ?
C26 C27 1.374(5) . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
C28 C29 1.373(4) . ?
C28 C33 1.390(5) . ?
C28 P1 1.805(3) . ?
C29 C30 1.394(5) . ?
C29 H29A 0.9300 . ?
C30 C31 1.378(8) . ?
C30 H30A 0.9300 . ?
C31 C32 1.362(7) . ?
C31 H31A 0.9300 . ?
C32 C33 1.374(7) . ?
C32 H32A 0.9300 . ?
C33 H33A 0.9300 . ?
C34 C35 1.382(7) . ?
C34 C36 1.405(7) . ?
C34 H34A 0.9300 . ?
C35 C36 1.381(7) 2_768 ?
C35 H35A 0.9300 . ?
C36 C35 1.381(7) 2_768 ?
C36 H36A 0.9300 . ?
P1 O1 1.492(2) . ?
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
C6 C1 C2 C3 -0.7(4) . . . . ?
C15 C1 C2 C3 -179.0(3) . . . . ?
C6 C1 C2 C7 178.9(3) . . . . ?
C15 C1 C2 C7 0.6(4) . . . . ?
C1 C2 C3 C4 -0.5(5) . . . . ?
C7 C2 C3 C4 179.9(3) . . . . ?
C2 C3 C4 C5 1.2(5) . . . . ?
C3 C4 C5 C6 -0.7(5) . . . . ?
C4 C5 C6 C1 -0.5(5) . . . . ?
C2 C1 C6 C5 1.2(4) . . . . ?
C15 C1 C6 C5 179.5(3) . . . . ?
C3 C2 C7 C8 -179(100) . . . . ?
C1 C2 C7 C8 1(22) . . . . ?
C2 C7 C8 C9 -45(39) . . . . ?
C7 C8 C9 C14 150(23) . . . . ?
C7 C8 C9 C10 -30(24) . . . . ?
C14 C9 C10 C11 -0.1(5) . . . . ?
C8 C9 C10 C11 -179.8(3) . . . . ?
C9 C10 C11 C12 -0.9(5) . . . . ?
C10 C11 C12 C13 1.3(5) . . . . ?
C11 C12 C13 C14 -0.5(5) . . . . ?
C10 C9 C14 C13 0.9(5) . . . . ?
C8 C9 C14 C13 -179.4(3) . . . . ?
C12 C13 C14 C9 -0.6(5) . . . . ?
C6 C1 C15 C16 -8.9(5) . . . . ?
C2 C1 C15 C16 169.4(3) . . . . ?
C1 C15 C16 C17 -71(4) . . . . ?
C15 C16 C17 C18 -14(4) . . . . ?
C15 C16 C17 P1 165(4) . . . . ?
C16 C17 C18 C19 -137.3(3) . . . . ?
P1 C17 C18 C19 44.1(3) . . . . ?
C16 C17 C18 C21 102.4(3) . . . . ?
P1 C17 C18 C21 -76.2(3) . . . . ?
C16 C17 C18 C20 -17.1(4) . . . . ?
P1 C17 C18 C20 164.2(2) . . . . ?
C27 C22 C23 C24 0.1(4) . . . . ?
P1 C22 C23 C24 178.0(3) . . . . ?
C22 C23 C24 C25 0.3(5) . . . . ?
C23 C24 C25 C26 -0.5(5) . . . . ?
C24 C25 C26 C27 0.1(5) . . . . ?
C25 C26 C27 C22 0.4(5) . . . . ?
C23 C22 C27 C26 -0.5(4) . . . . ?
P1 C22 C27 C26 -178.5(2) . . . . ?
C33 C28 C29 C30 -0.5(5) . . . . ?
P1 C28 C29 C30 178.7(3) . . . . ?
C28 C29 C30 C31 0.5(6) . . . . ?
C29 C30 C31 C32 0.6(8) . . . . ?
C30 C31 C32 C33 -1.8(9) . . . . ?
C31 C32 C33 C28 1.8(8) . . . . ?
C29 C28 C33 C32 -0.7(6) . . . . ?
P1 C28 C33 C32 -179.9(4) . . . . ?
C36 C34 C35 C36 -0.55(17) . . . 2_768 ?
C35 C34 C36 C35 0.55(17) . . . 2_768 ?
C23 C22 P1 O1 -123.5(3) . . . . ?
C27 C22 P1 O1 54.4(3) . . . . ?
C23 C22 P1 C28 -0.9(3) . . . . ?
C27 C22 P1 C28 177.0(2) . . . . ?
C23 C22 P1 C17 111.6(3) . . . . ?
C27 C22 P1 C17 -70.5(2) . . . . ?
C29 C28 P1 O1 -160.8(3) . . . . ?
C33 C28 P1 O1 18.3(3) . . . . ?
C29 C28 P1 C22 75.7(3) . . . . ?
C33 C28 P1 C22 -105.1(3) . . . . ?
C29 C28 P1 C17 -36.5(3) . . . . ?
C33 C28 P1 C17 142.6(3) . . . . ?
C16 C17 P1 O1 -138.0(2) . . . . ?
C18 C17 P1 O1 40.7(3) . . . . ?
C16 C17 P1 C22 -13.9(3) . . . . ?
C18 C17 P1 C22 164.8(2) . . . . ?
C16 C17 P1 C28 99.5(2) . . . . ?
C18 C17 P1 C28 -81.8(2) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139190653
