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#$Date: 2025-08-22 01:24:23 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301857 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/75/7117518.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_7117518
loop_
_publ_author_name
'Masaki Yamamura'
'Kimiya Sukegawa'
'Tatsuya Nabeshima'
_publ_section_title
;
 Tuning the depth of bowl-shaped phosphine hosts: capsule and pseudo-cage
 architectures in host-guest complexes with C60 fullerene
;
_journal_name_full               Chem.Commun.
_journal_page_first              12080
_journal_paper_doi               10.1039/C5cc04194E
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C43 H22 Cl3 O3 P S'
_chemical_formula_weight         755.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-04-21 deposited with the CCDC.
2015-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.896(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.036(5)
_cell_length_b                   16.260(6)
_cell_length_c                   16.551(6)
_cell_measurement_reflns_used    3120
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      22.73
_cell_measurement_theta_min      2.65
_cell_volume                     3552(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0770
_diffrn_reflns_av_unetI/netI     0.0681
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33137
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.344
_diffrn_reflns_theta_min         2.618
_exptl_absorpt_coefficient_mu    0.403
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.724
_refine_diff_density_min         -1.096
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         7145
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.1488
_refine_ls_R_factor_gt           0.0924
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0300P)²+20.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1826
_refine_ls_wR_factor_ref         0.2138
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4402
_reflns_number_total             7145
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc04194e2-e4.cif
_cod_data_source_block           psph_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3392 2015-05-12 13:50:21Z andrius 
;
_cod_database_code               7117518
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.924
_shelx_estimated_absorpt_t_max   0.992
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P2 P 0.28156(11) 0.80656(8) 0.98832(9) 0.0366(3) Uani 1 1 d . . . . .
S1 S 0.27316(12) 0.82613(10) 1.10065(9) 0.0519(4) Uani 1 1 d . . . . .
O1 O 0.1963(3) 0.6433(2) 0.9139(2) 0.0428(9) Uani 1 1 d . . . . .
Cl1 Cl -0.0372(2) 1.5105(2) 1.09160(17) 0.1202(10) Uani 1 1 d . . . . .
O2 O 0.4956(3) 0.8113(2) 0.9931(2) 0.0412(9) Uani 1 1 d . . . . .
Cl2 Cl 0.1321(8) 1.6274(3) 1.1051(4) 0.112(3) Uani 0.637(14) 1 d . . P A 1
C1 C 0.9826(5) 0.8591(5) 1.0087(4) 0.068(2) Uani 1 1 d . . . . .
H1 H 1.0514 0.8431 1.0226 0.081 Uiso 1 1 calc R U . . .
C2 C 0.9211(6) 0.8223(6) 1.0490(5) 0.083(2) Uani 1 1 d . . . . .
H2 H 0.9491 0.7811 1.0912 0.100 Uiso 1 1 calc R U . . .
C3 C 0.8205(5) 0.8440(5) 1.0293(4) 0.0639(19) Uani 1 1 d . . . . .
H3 H 0.7796 0.8189 1.0578 0.077 Uiso 1 1 calc R U . . .
C4 C 0.7812(5) 0.9027(4) 0.9675(4) 0.0537(16) Uani 1 1 d . . . . .
C5 C 0.6752(5) 0.9223(4) 0.9448(4) 0.0531(16) Uani 1 1 d . . . . .
C6 C 0.5853(5) 0.9336(3) 0.9288(4) 0.0509(15) Uani 1 1 d . . . . .
C7 C 0.4821(5) 0.9390(3) 0.9167(4) 0.0459(14) Uani 1 1 d . . . . .
C8 C 0.4359(4) 0.8785(3) 0.9511(3) 0.0370(12) Uani 1 1 d . . . . .
C9 C 0.3352(4) 0.8825(3) 0.9406(3) 0.0364(12) Uani 1 1 d . . . . .
C10 C 0.1708(4) 0.7902(3) 0.8996(3) 0.0395(12) Uani 1 1 d . . . . .
C11 C 0.1216(4) 0.8583(3) 0.8508(3) 0.0414(13) Uani 1 1 d . . . . .
C12 C 0.0286(4) 0.8479(4) 0.7863(4) 0.0483(14) Uani 1 1 d . . . . .
C13 C -0.0270(4) 0.9179(4) 0.7421(4) 0.0522(16) Uani 1 1 d . . . . .
C14 C -0.0759(4) 0.9780(4) 0.7120(4) 0.0490(14) Uani 1 1 d . . . . .
C15 C -0.1358(4) 1.0513(4) 0.6829(3) 0.0439(13) Uani 1 1 d . . . . .
C16 C -0.2013(4) 1.0592(4) 0.5986(3) 0.0449(13) Uani 1 1 d . . . . .
H16 H -0.2057 1.0168 0.5580 0.054 Uiso 1 1 calc R U . . .
C17 C -0.2593(5) 1.1286(4) 0.5744(4) 0.0543(16) Uani 1 1 d . . . . .
H17 H -0.3038 1.1336 0.5168 0.065 Uiso 1 1 calc R U . . .
C18 C -0.2547(5) 1.1912(4) 0.6313(4) 0.0627(18) Uani 1 1 d . . . . .
H18 H -0.2962 1.2386 0.6137 0.075 Uiso 1 1 calc R U . . .
C19 C 0.9413(6) 0.9196(5) 0.9478(5) 0.070(2) Uani 1 1 d . . . . .
H19 H 0.9826 0.9462 0.9207 0.084 Uiso 1 1 calc R U . . .
C20 C 0.8416(5) 0.9413(4) 0.9264(4) 0.0589(17) Uani 1 1 d . . . . .
H20 H 0.8135 0.9823 0.8841 0.071 Uiso 1 1 calc R U . . .
C21 C 0.1364(4) 0.7115(3) 0.8757(4) 0.0430(13) Uani 1 1 d . . . . .
C22 C 0.3013(4) 0.6493(3) 0.9378(3) 0.0369(12) Uani 1 1 d . . . . .
C23 C 0.3565(4) 0.5820(3) 0.9242(3) 0.0350(11) Uani 1 1 d . . . . .
C24 C 0.3087(4) 0.5061(3) 0.8892(3) 0.0381(12) Uani 1 1 d . . . . .
C25 C 0.2739(4) 0.4404(3) 0.8590(3) 0.0402(12) Uani 1 1 d . . . . .
C26 C 0.2340(4) 0.3624(3) 0.8223(3) 0.0386(12) Uani 1 1 d . . . . .
C27 C 0.1305(5) 0.3488(3) 0.7862(4) 0.0467(14) Uani 1 1 d . . . . .
H27 H 0.0842 0.3916 0.7853 0.056 Uiso 1 1 calc R U . . .
C28 C 0.0947(5) 0.2723(4) 0.7513(4) 0.0563(16) Uani 1 1 d . . . . .
H28 H 0.0238 0.2631 0.7265 0.068 Uiso 1 1 calc R U . . .
C29 C 0.1610(6) 0.2102(4) 0.7526(4) 0.0562(17) Uani 1 1 d . . . . .
H29 H 0.1360 0.1578 0.7297 0.067 Uiso 1 1 calc R U . . .
C30 C 0.2631(5) 0.2232(3) 0.7866(4) 0.0485(15) Uani 1 1 d . . . . .
H30 H 0.3085 0.1802 0.7858 0.058 Uiso 1 1 calc R U . . .
C31 C 0.3009(4) 0.2986(3) 0.8221(3) 0.0420(13) Uani 1 1 d . . . . .
H31 H 0.3720 0.3070 0.8462 0.050 Uiso 1 1 calc R U . . .
C32 C 0.4602(4) 0.5929(3) 0.9417(3) 0.0377(12) Uani 1 1 d . . . . .
H32 H 0.4993 0.5466 0.9371 0.045 Uiso 1 1 calc R U . . .
C33 C 0.5094(4) 0.6680(3) 0.9656(3) 0.0359(11) Uani 1 1 d . . . . .
H33 H 0.5794 0.6741 0.9739 0.043 Uiso 1 1 calc R U . . .
C34 C 0.4518(4) 0.7336(3) 0.9769(3) 0.0361(12) Uani 1 1 d . . . . .
C35 C 0.3517(4) 0.7226(3) 0.9708(3) 0.0329(11) Uani 1 1 d . . . . .
C36 C 0.0436(4) 0.6995(4) 0.8110(4) 0.0517(15) Uani 1 1 d . . . . .
H36 H 0.0171 0.6458 0.7955 0.062 Uiso 1 1 calc R U . . .
C37 C -0.0085(4) 0.7681(4) 0.7701(4) 0.0543(16) Uani 1 1 d . . . . .
H37 H -0.0738 0.7603 0.7283 0.065 Uiso 1 1 calc R U . . .
O3 O 0.1666(3) 0.9354(2) 0.8642(2) 0.0450(9) Uani 1 1 d . . . . .
C39 C 0.2701(5) 0.9404(3) 0.8854(3) 0.0444(14) Uani 1 1 d . . . . .
C40 C 0.3138(5) 1.0017(3) 0.8516(4) 0.0497(15) Uani 1 1 d . . . . .
H40 H 0.2726 1.0435 0.8166 0.060 Uiso 1 1 calc R U . . .
C41 C 0.4166(5) 1.0022(3) 0.8686(4) 0.0540(17) Uani 1 1 d . . . . .
H41 H 0.4454 1.0465 0.8474 0.065 Uiso 1 1 calc R U . . .
C42 C -0.1893(7) 1.1838(4) 0.7137(5) 0.075(2) Uani 1 1 d . . . . .
H42 H -0.1843 1.2272 0.7534 0.090 Uiso 1 1 calc R U . . .
C43 C -0.1302(5) 1.1145(4) 0.7402(4) 0.0595(17) Uani 1 1 d . . . . .
H43 H -0.0855 1.1102 0.7979 0.071 Uiso 1 1 calc R U . . .
C44 C 0.0867(6) 1.5374(6) 1.1312(6) 0.101(3) Uani 1 1 d . . . . .
H44 H 0.1231 1.4930 1.1115 0.28(16) Uiso 0.637(14) 1 calc R . P A 1
H45 H 0.1300 1.5012 1.1091 0.03(5) Uiso 0.363(14) 1 calc R . P A 2
Cl3 Cl 0.1239(4) 1.5263(6) 1.2388(4) 0.123(3) Uani 0.637(14) 1 d . . P A 1
Cl4 Cl 0.1505(15) 1.5783(14) 1.2246(13) 0.205(11) Uani 0.363(14) 1 d . . P A 2
Cl5 Cl 0.0539(10) 1.6507(6) 1.0655(7) 0.100(4) Uani 0.363(14) 1 d . . P A 2
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
C10 P2 C35 97.5(2) . .
C10 P2 C9 97.0(3) . .
C35 P2 C9 96.9(2) . .
C10 P2 S1 120.23(19) . .
C35 P2 S1 120.43(17) . .
C9 P2 S1 119.40(18) . .
C22 O1 C21 119.1(4) . .
C34 O2 C8 117.4(4) . .
C19 C1 C2 118.7(7) . .
C19 C1 H1 120.7 . .
C2 C1 H1 120.7 . .
C3 C2 C1 121.7(8) . .
C3 C2 H2 119.2 . .
C1 C2 H2 119.2 . .
C4 C3 C2 118.3(7) . .
C4 C3 H3 120.9 . .
C2 C3 H3 120.9 . .
C3 C4 C20 121.2(7) . .
C3 C4 C5 117.7(6) . .
C20 C4 C5 121.1(6) . .
C6 C5 C4 175.3(7) . .
C5 C6 C7 173.3(7) . .
C6 C7 C8 120.0(5) . .
C6 C7 C41 124.3(6) . .
C8 C7 C41 115.7(5) . .
C9 C8 C7 121.1(5) . .
C9 C8 O2 121.1(5) . .
C7 C8 O2 117.7(5) . .
C8 C9 C39 122.0(5) . .
C8 C9 P2 119.3(4) . .
C39 C9 P2 118.4(4) . .
C21 C10 C11 120.8(5) . .
C21 C10 P2 120.3(4) . .
C11 C10 P2 118.8(4) . .
C12 C11 O3 119.4(5) . .
C12 C11 C10 119.8(5) . .
O3 C11 C10 120.8(5) . .
C11 C12 C37 117.0(5) . .
C11 C12 C13 120.2(6) . .
C37 C12 C13 122.6(5) . .
C14 C13 C12 173.8(6) . .
C13 C14 C15 175.0(6) . .
C43 C15 C16 118.9(6) . .
C43 C15 C14 119.7(5) . .
C16 C15 C14 121.4(5) . .
C17 C16 C15 119.6(6) . .
C17 C16 H16 120.2 . .
C15 C16 H16 120.2 . .
C16 C17 C18 121.7(6) . .
C16 C17 H17 119.1 . .
C18 C17 H17 119.1 . .
C42 C18 C17 118.6(6) . .
C42 C18 H18 120.7 . .
C17 C18 H18 120.7 . .
C20 C19 C1 120.6(7) . .
C20 C19 H19 119.7 . .
C1 C19 H19 119.7 . .
C19 C20 C4 119.5(7) . .
C19 C20 H20 120.2 . .
C4 C20 H20 120.2 . .
C10 C21 C36 119.8(5) . .
C10 C21 O1 120.4(5) . .
C36 C21 O1 119.7(5) . .
O1 C22 C35 121.1(4) . .
O1 C22 C23 119.3(4) . .
C35 C22 C23 119.6(5) . .
C32 C23 C22 117.5(5) . .
C32 C23 C24 120.4(5) . .
C22 C23 C24 122.0(5) . .
C25 C24 C23 175.8(6) . .
C24 C25 C26 179.0(6) . .
C27 C26 C31 119.1(5) . .
C27 C26 C25 121.6(5) . .
C31 C26 C25 119.3(5) . .
C26 C27 C28 119.9(5) . .
C26 C27 H27 120.1 . .
C28 C27 H27 120.1 . .
C29 C28 C27 120.4(6) . .
C29 C28 H28 119.8 . .
C27 C28 H28 119.8 . .
C30 C29 C28 120.3(6) . .
C30 C29 H29 119.9 . .
C28 C29 H29 119.9 . .
C29 C30 C31 120.6(6) . .
C29 C30 H30 119.7 . .
C31 C30 H30 119.7 . .
C30 C31 C26 119.7(5) . .
C30 C31 H31 120.1 . .
C26 C31 H31 120.1 . .
C33 C32 C23 123.5(5) . .
C33 C32 H32 118.3 . .
C23 C32 H32 118.3 . .
C34 C33 C32 117.2(5) . .
C34 C33 H33 121.4 . .
C32 C33 H33 121.4 . .
C35 C34 O2 120.2(4) . .
C35 C34 C33 120.8(5) . .
O2 C34 C33 118.9(5) . .
C34 C35 C22 120.3(5) . .
C34 C35 P2 119.8(4) . .
C22 C35 P2 119.1(4) . .
C37 C36 C21 117.8(6) . .
C37 C36 H36 121.1 . .
C21 C36 H36 121.1 . .
C36 C37 C12 124.0(6) . .
C36 C37 H37 118.0 . .
C12 C37 H37 118.0 . .
C39 O3 C11 118.6(4) . .
O3 C39 C40 120.9(5) . .
O3 C39 C9 121.5(5) . .
C40 C39 C9 117.6(6) . .
C41 C40 C39 120.0(6) . .
C41 C40 H40 120.0 . .
C39 C40 H40 120.0 . .
C40 C41 C7 122.8(6) . .
C40 C41 H41 118.6 . .
C7 C41 H41 118.6 . .
C18 C42 C43 121.1(7) . .
C18 C42 H42 119.5 . .
C43 C42 H42 119.5 . .
C42 C43 C15 120.1(6) . .
C42 C43 H43 119.9 . .
C15 C43 H43 119.9 . .
Cl4 C44 Cl1 128.9(11) . .
Cl3 C44 Cl1 106.8(6) . .
Cl3 C44 Cl2 110.5(6) . .
Cl1 C44 Cl2 123.0(7) . .
Cl4 C44 Cl5 94.9(10) . .
Cl1 C44 Cl5 90.6(5) . .
Cl3 C44 H44 105.0 . .
Cl1 C44 H44 105.0 . .
Cl2 C44 H44 105.0 . .
Cl4 C44 H45 112.2 . .
Cl1 C44 H45 112.2 . .
Cl5 C44 H45 112.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P2 C10 1.759(5) .
P2 C35 1.764(5) .
P2 C9 1.767(6) .
P2 S1 1.929(2) .
O1 C22 1.393(6) .
O1 C21 1.405(6) .
Cl1 C44 1.693(9) .
O2 C34 1.390(6) .
O2 C8 1.407(6) .
Cl2 C44 1.710(11) .
C1 C19 1.385(10) .
C1 C2 1.393(10) .
C1 H1 0.9500 .
C2 C3 1.384(10) .
C2 H2 0.9500 .
C3 C4 1.370(9) .
C3 H3 0.9500 .
C4 C20 1.402(8) .
C4 C5 1.441(9) .
C5 C6 1.211(9) .
C6 C7 1.396(9) .
C7 C8 1.400(8) .
C7 C41 1.428(8) .
C8 C9 1.366(7) .
C9 C39 1.409(7) .
C10 C21 1.376(7) .
C10 C11 1.406(7) .
C11 C12 1.386(8) .
C11 O3 1.388(6) .
C12 C37 1.391(9) .
C12 C13 1.432(8) .
C13 C14 1.201(8) .
C14 C15 1.443(8) .
C15 C43 1.382(8) .
C15 C16 1.392(7) .
C16 C17 1.369(8) .
C16 H16 0.9500 .
C17 C18 1.372(9) .
C17 H17 0.9500 .
C18 C42 1.365(10) .
C18 H18 0.9500 .
C19 C20 1.368(10) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 C36 1.390(8) .
C22 C35 1.399(7) .
C22 C23 1.402(7) .
C23 C32 1.396(7) .
C23 C24 1.430(7) .
C24 C25 1.210(7) .
C25 C26 1.435(7) .
C26 C27 1.387(8) .
C26 C31 1.401(7) .
C27 C28 1.391(8) .
C27 H27 0.9500 .
C28 C29 1.369(9) .
C28 H28 0.9500 .
C29 C30 1.365(9) .
C29 H29 0.9500 .
C30 C31 1.384(8) .
C30 H30 0.9500 .
C31 H31 0.9500 .
C32 C33 1.392(7) .
C32 H32 0.9500 .
C33 C34 1.391(7) .
C33 H33 0.9500 .
C34 C35 1.385(7) .
C36 C37 1.379(8) .
C36 H36 0.9500 .
C37 H37 0.9500 .
O3 C39 1.376(7) .
C39 C40 1.385(8) .
C40 C41 1.373(9) .
C40 H40 0.9500 .
C41 H41 0.9500 .
C42 C43 1.380(10) .
C42 H42 0.9500 .
C43 H43 0.9500 .
C44 Cl4 1.641(16) .
C44 Cl3 1.686(11) .
C44 Cl5 2.109(16) .
C44 H44 1.0000 .
C44 H45 1.0000 .
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
C19 C1 C2 C3 0.6(11) . . . .
C1 C2 C3 C4 0.8(11) . . . .
C2 C3 C4 C20 -1.4(10) . . . .
C2 C3 C4 C5 177.3(6) . . . .
C6 C7 C8 C9 179.7(5) . . . .
C41 C7 C8 C9 -1.9(7) . . . .
C6 C7 C8 O2 -3.5(7) . . . .
C41 C7 C8 O2 174.9(4) . . . .
C34 O2 C8 C9 39.1(7) . . . .
C34 O2 C8 C7 -137.7(5) . . . .
C7 C8 C9 C39 8.9(7) . . . .
O2 C8 C9 C39 -167.9(4) . . . .
C7 C8 C9 P2 -177.9(4) . . . .
O2 C8 C9 P2 5.4(6) . . . .
C10 P2 C9 C8 -135.9(4) . . . .
C35 P2 C9 C8 -37.5(4) . . . .
S1 P2 C9 C8 93.4(4) . . . .
C10 P2 C9 C39 37.6(4) . . . .
C35 P2 C9 C39 136.0(4) . . . .
S1 P2 C9 C39 -93.1(4) . . . .
C35 P2 C10 C21 38.4(5) . . . .
C9 P2 C10 C21 136.4(5) . . . .
S1 P2 C10 C21 -93.5(5) . . . .
C35 P2 C10 C11 -138.0(4) . . . .
C9 P2 C10 C11 -40.0(5) . . . .
S1 P2 C10 C11 90.1(5) . . . .
C21 C10 C11 C12 10.4(8) . . . .
P2 C10 C11 C12 -173.2(4) . . . .
C21 C10 C11 O3 -167.2(5) . . . .
P2 C10 C11 O3 9.2(7) . . . .
O3 C11 C12 C37 173.9(5) . . . .
C10 C11 C12 C37 -3.7(8) . . . .
O3 C11 C12 C13 -8.8(8) . . . .
C10 C11 C12 C13 173.6(5) . . . .
C43 C15 C16 C17 -0.8(9) . . . .
C14 C15 C16 C17 177.8(6) . . . .
C15 C16 C17 C18 0.1(9) . . . .
C16 C17 C18 C42 1.0(10) . . . .
C2 C1 C19 C20 -1.4(11) . . . .
C1 C19 C20 C4 0.9(10) . . . .
C3 C4 C20 C19 0.6(9) . . . .
C5 C4 C20 C19 -178.1(6) . . . .
C11 C10 C21 C36 -10.1(8) . . . .
P2 C10 C21 C36 173.6(4) . . . .
C11 C10 C21 O1 167.3(5) . . . .
P2 C10 C21 O1 -9.0(7) . . . .
C22 O1 C21 C10 -33.8(7) . . . .
C22 O1 C21 C36 143.6(5) . . . .
C21 O1 C22 C35 36.5(7) . . . .
C21 O1 C22 C23 -140.1(5) . . . .
O1 C22 C23 C32 174.3(4) . . . .
C35 C22 C23 C32 -2.4(7) . . . .
O1 C22 C23 C24 -2.2(7) . . . .
C35 C22 C23 C24 -178.9(5) . . . .
C31 C26 C27 C28 0.7(8) . . . .
C25 C26 C27 C28 -180.0(5) . . . .
C26 C27 C28 C29 0.2(9) . . . .
C27 C28 C29 C30 -1.4(9) . . . .
C28 C29 C30 C31 1.6(9) . . . .
C29 C30 C31 C26 -0.7(8) . . . .
C27 C26 C31 C30 -0.4(8) . . . .
C25 C26 C31 C30 -179.8(5) . . . .
C22 C23 C32 C33 -4.8(8) . . . .
C24 C23 C32 C33 171.7(5) . . . .
C23 C32 C33 C34 3.7(8) . . . .
C8 O2 C34 C35 -40.3(6) . . . .
C8 O2 C34 C33 138.6(5) . . . .
C32 C33 C34 C35 4.7(7) . . . .
C32 C33 C34 O2 -174.2(4) . . . .
O2 C34 C35 C22 167.0(4) . . . .
C33 C34 C35 C22 -11.9(7) . . . .
O2 C34 C35 P2 -2.8(6) . . . .
C33 C34 C35 P2 178.3(4) . . . .
O1 C22 C35 C34 -166.0(4) . . . .
C23 C22 C35 C34 10.6(7) . . . .
O1 C22 C35 P2 3.8(7) . . . .
C23 C22 C35 P2 -179.5(4) . . . .
C10 P2 C35 C34 134.4(4) . . . .
C9 P2 C35 C34 36.3(4) . . . .
S1 P2 C35 C34 -93.8(4) . . . .
C10 P2 C35 C22 -35.5(4) . . . .
C9 P2 C35 C22 -133.6(4) . . . .
S1 P2 C35 C22 96.2(4) . . . .
C10 C21 C36 C37 3.1(9) . . . .
O1 C21 C36 C37 -174.4(5) . . . .
C21 C36 C37 C12 3.8(10) . . . .
C11 C12 C37 C36 -3.4(9) . . . .
C13 C12 C37 C36 179.4(6) . . . .
C12 C11 O3 C39 -142.2(5) . . . .
C10 C11 O3 C39 35.4(7) . . . .
C11 O3 C39 C40 140.4(5) . . . .
C11 O3 C39 C9 -38.1(7) . . . .
C8 C9 C39 O3 169.0(4) . . . .
P2 C9 C39 O3 -4.3(6) . . . .
C8 C9 C39 C40 -9.5(7) . . . .
P2 C9 C39 C40 177.2(4) . . . .
O3 C39 C40 C41 -175.2(5) . . . .
C9 C39 C40 C41 3.3(8) . . . .
C39 C40 C41 C7 3.4(8) . . . .
C6 C7 C41 C40 174.1(5) . . . .
C8 C7 C41 C40 -4.2(8) . . . .
C17 C18 C42 C43 -1.3(11) . . . .
C18 C42 C43 C15 0.6(11) . . . .
C16 C15 C43 C42 0.4(10) . . . .
C14 C15 C43 C42 -178.2(6) . . . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168350608
