#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:52:38 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/31/2003169.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_2003169
loop_
_publ_author_name
'Van Oostenryck, Luc'
'Tinant, Bernard'
'Declercq, Jean-Paul'
'Dutasta, Jean-Pierre'
_publ_section_title
;
 A Macrobicyclic Thiophosphonamide Polyether Ligand
;
_journal_coden_ASTM              ACSCEE
_journal_coeditor_code           HU1098
_journal_issue                   1
_journal_name_full
'Acta Crystallographica, Section C: Crystal Structure Communications'
_journal_page_first              80
_journal_page_last               84
_journal_paper_doi               10.1107/S0108270194003914
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C29 H35 N2 O5 P S'
_chemical_formula_sum            'C29 H35 N2 O5 P S'
_chemical_formula_weight         554.62
_chemical_name_systematic
; 31-phenyl-13,16,19,22,25-pentoxa-2,6,31-diazaphosphatetracyclo
[24,4,0,1^2,6^,0^7,12^]hentriaconta-1(26),7,9,11,27,29-hexene-31-sulfide
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 96.11(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.674(3)
_cell_length_b                   20.023(4)
_cell_length_c                   11.494(3)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      2.5
_cell_volume                     2900.3(12)
_computing_cell_refinement       'local program'
_computing_data_collection       'local program'
_computing_data_reduction        'local program'
_computing_molecular_graphics
'PLUTO (Motherwell & Clegg, 1978); ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Syntex P2₁ four-circle diffractometer'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray-tube
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5699
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.207
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.061
_refine_ls_goodness_of_fit_obs   1.176
_refine_ls_hydrogen_treatment    'refall with U common for all H atoms'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5699
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_restrained_S_obs      1.176
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_obs          0.0487
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fₒ²)+(0.0747P)²+0.5425P] where P = (Fₒ²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1386
_refine_ls_wR_factor_obs         0.1306
_reflns_number_observed          4197
_reflns_number_total             5699
_reflns_observed_criterion       >2sigma(I)
_cod_depositor_comments
;
 Added additional information after consulting the original publication
 and the supplementary material.

 Antanas Vaitkus,
 2021-09-27
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2003169
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 '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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
C1 C 0.1505(2) 0.39840(11) 0.0528(2) 0.0430(5) Uani d . 1 .
N2 N 0.25703(13) 0.41084(9) 0.10272(15) 0.0409(4) Uani d . 1 .
C3 C 0.3060(2) 0.47596(13) 0.0853(2) 0.0606(7) Uani d . 1 .
H3A H 0.2533(2) 0.50590(13) 0.0464(2) 0.085(2) Uiso calc R 1 .
H3B H 0.3624(2) 0.47061(13) 0.0352(2) 0.085(2) Uiso calc R 1 .
C4 C 0.3508(3) 0.50617(14) 0.2003(3) 0.0811(9) Uani d . 1 .
H4A H 0.4004(3) 0.54118(14) 0.1851(3) 0.085(2) Uiso calc R 1 .
H4B H 0.2935(3) 0.52661(14) 0.2372(3) 0.085(2) Uiso calc R 1 .
C5 C 0.4059(2) 0.45701(13) 0.2828(2) 0.0597(7) Uani d . 1 .
H5A H 0.4714(2) 0.47664(13) 0.3189(2) 0.085(2) Uiso calc R 1 .
H5B H 0.3614(2) 0.44733(13) 0.3444(2) 0.085(2) Uiso calc R 1 .
N6 N 0.43065(13) 0.39406(9) 0.22482(15) 0.0404(4) Uani d . 1 .
C7 C 0.5363(2) 0.36838(11) 0.2493(2) 0.0422(5) Uani d . 1 .
C8 C 0.6061(2) 0.37151(14) 0.1657(2) 0.0560(6) Uani d . 1 .
H8 H 0.5842(2) 0.38994(14) 0.0929(2) 0.085(2) Uiso calc R 1 .
C9 C 0.7095(2) 0.3473(2) 0.1893(3) 0.0697(8) Uani d . 1 .
H9 H 0.7563(2) 0.3489(2) 0.1322(3) 0.085(2) Uiso calc R 1 .
C10 C 0.7412(2) 0.3211(2) 0.2969(3) 0.0690(8) Uani d . 1 .
H10 H 0.8099(2) 0.3048(2) 0.3125(3) 0.085(2) Uiso calc R 1 .
C11 C 0.6739(2) 0.31843(13) 0.3825(2) 0.0585(6) Uani d . 1 .
H11 H 0.6974(2) 0.30116(13) 0.4558(2) 0.085(2) Uiso calc R 1 .
C12 C 0.5702(2) 0.34165(11) 0.3593(2) 0.0459(5) Uani d . 1 .
O13 O 0.49632(13) 0.34053(9) 0.43701(14) 0.0584(5) Uani d . 1 .
C14 C 0.5297(2) 0.31799(15) 0.5534(2) 0.0641(7) Uani d . 1 .
H14A H 0.5797(2) 0.34946(15) 0.5925(2) 0.085(2) Uiso calc R 1 .
H14B H 0.5644(2) 0.27491(15) 0.5509(2) 0.085(2) Uiso calc R 1 .
C15 C 0.4347(3) 0.3124(2) 0.6178(2) 0.0722(8) Uani d . 1 .
H15A H 0.3782(3) 0.2901(2) 0.5690(2) 0.085(2) Uiso calc R 1 .
H15B H 0.4516(3) 0.2858(2) 0.6878(2) 0.085(2) Uiso calc R 1 .
O16 O 0.4003(2) 0.37632(10) 0.6490(2) 0.0711(5) Uani d . 1 .
C17 C 0.3165(3) 0.3720(2) 0.7218(3) 0.0849(10) Uani d . 1 .
H17A H 0.3410(3) 0.3483(2) 0.7933(3) 0.085(2) Uiso calc R 1 .
H17B H 0.2577(3) 0.3472(2) 0.6818(3) 0.085(2) Uiso calc R 1 .
C18 C 0.2800(3) 0.4408(2) 0.7512(3) 0.0817(9) Uani d . 1 .
H18A H 0.2435(3) 0.4381(2) 0.8211(3) 0.085(2) Uiso calc R 1 .
H18B H 0.3418(3) 0.4690(2) 0.7691(3) 0.085(2) Uiso calc R 1 .
O19 O 0.2124(2) 0.47107(11) 0.6623(2) 0.0780(6) Uani d . 1 .
C20 C 0.2653(2) 0.5030(2) 0.5765(2) 0.0660(7) Uani d . 1 .
H20A H 0.2973(2) 0.4698(2) 0.5298(2) 0.085(2) Uiso calc R 1 .
H20B H 0.3215(2) 0.5310(2) 0.6139(2) 0.085(2) Uiso calc R 1 .
C21 C 0.1903(3) 0.5445(2) 0.4998(3) 0.0763(8) Uani d . 1 .
H21A H 0.1449(3) 0.5693(2) 0.5473(3) 0.085(2) Uiso calc R 1 .
H21B H 0.2297(3) 0.5764(2) 0.4578(3) 0.085(2) Uiso calc R 1 .
O22 O 0.1284(2) 0.50509(10) 0.4205(2) 0.0714(5) Uani d . 1 .
C23 C 0.0599(2) 0.5441(2) 0.3403(3) 0.0781(9) Uani d . 1 .
H23A H 0.1004(2) 0.5789(2) 0.3064(3) 0.085(2) Uiso calc R 1 .
H23B H 0.0056(2) 0.5653(2) 0.3811(3) 0.085(2) Uiso calc R 1 .
C24 C 0.0104(2) 0.5002(2) 0.2477(2) 0.0696(8) Uani d . 1 .
H24A H -0.0253(2) 0.4632(2) 0.2816(2) 0.085(2) Uiso calc R 1 .
H24B H -0.0414(2) 0.5248(2) 0.1962(2) 0.085(2) Uiso calc R 1 .
O25 O 0.09359(12) 0.47589(9) 0.18402(15) 0.0571(4) Uani d . 1 .
C26 C 0.0664(2) 0.43083(13) 0.0976(2) 0.0492(6) Uani d . 1 .
C27 C -0.0377(2) 0.4166(2) 0.0533(3) 0.0651(7) Uani d . 1 .
H27 H -0.0940(2) 0.4379(2) 0.0835(3) 0.085(2) Uiso calc R 1 .
C28 C -0.0565(2) 0.3707(2) -0.0357(3) 0.0726(8) Uani d . 1 .
H28 H -0.1261(2) 0.3609(2) -0.0647(3) 0.085(2) Uiso calc R 1 .
C29 C 0.0245(2) 0.33947(15) -0.0821(3) 0.0679(7) Uani d . 1 .
H29 H 0.0104(2) 0.30913(15) -0.1430(3) 0.085(2) Uiso calc R 1 .
C30 C 0.1282(2) 0.35316(12) -0.0379(2) 0.0533(6) Uani d . 1 .
H30 H 0.1837(2) 0.33172(12) -0.0695(2) 0.085(2) Uiso calc R 1 .
P31 P 0.33351(4) 0.34850(3) 0.15775(5) 0.0386(2) Uani d . 1 .
S32 S 0.38609(5) 0.28272(4) 0.05509(6) 0.0651(2) Uani d . 1 .
C33 C 0.2528(2) 0.30994(12) 0.2601(2) 0.0472(5) Uani d . 1 .
C34 C 0.1959(2) 0.3491(2) 0.3304(2) 0.0670(8) Uani d . 1 .
H34 H 0.1980(2) 0.3954(2) 0.3241(2) 0.085(2) Uiso calc R 1 .
C35 C 0.1360(3) 0.3199(2) 0.4101(3) 0.0965(12) Uani d . 1 .
H35 H 0.0992(3) 0.3468(2) 0.4579(3) 0.085(2) Uiso calc R 1 .
C36 C 0.1299(3) 0.2532(2) 0.4197(4) 0.1028(14) Uani d . 1 .
H36 H 0.0889(3) 0.2342(2) 0.4734(4) 0.085(2) Uiso calc R 1 .
C37 C 0.1844(3) 0.2133(2) 0.3499(4) 0.0928(12) Uani d . 1 .
H37 H 0.1792(3) 0.1671(2) 0.3557(4) 0.085(2) Uiso calc R 1 .
C38 C 0.2477(2) 0.24121(14) 0.2697(3) 0.0667(7) Uani d . 1 .
H38 H 0.2858(2) 0.21393(14) 0.2237(3) 0.085(2) Uiso calc R 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'
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_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
5 0 3
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C30 C1 C26 . . 118.7(2) yes
C30 C1 N2 . . 121.5(2) yes
C26 C1 N2 . . 119.8(2) yes
C1 N2 C3 . . 119.6(2) yes
C1 N2 P31 . . 120.56(14) yes
C3 N2 P31 . . 118.75(15) yes
N2 C3 C4 . . 111.2(2) yes
N2 C3 H3A . . 109.39(12) ?
C4 C3 H3A . . 109.4(2) ?
N2 C3 H3B . . 109.39(14) ?
C4 C3 H3B . . 109.4(2) ?
H3A C3 H3B . . 108.0 ?
C5 C4 C3 . . 113.6(2) yes
C5 C4 H4A . . 108.8(2) ?
C3 C4 H4A . . 108.8(2) ?
C5 C4 H4B . . 108.8(2) ?
C3 C4 H4B . . 108.8(2) ?
H4A C4 H4B . . 107.7 ?
N6 C5 C4 . . 112.6(2) yes
N6 C5 H5A . . 109.07(12) ?
C4 C5 H5A . . 109.1(2) ?
N6 C5 H5B . . 109.07(14) ?
C4 C5 H5B . . 109.1(2) ?
H5A C5 H5B . . 107.8 ?
C7 N6 C5 . . 117.2(2) yes
C7 N6 P31 . . 121.76(14) yes
C5 N6 P31 . . 119.89(15) yes
C8 C7 C12 . . 119.4(2) yes
C8 C7 N6 . . 120.3(2) yes
C12 C7 N6 . . 120.3(2) yes
C7 C8 C9 . . 120.6(3) yes
C7 C8 H8 . . 119.69(14) ?
C9 C8 H8 . . 119.7(2) ?
C10 C9 C8 . . 119.2(3) yes
C10 C9 H9 . . 120.4(2) ?
C8 C9 H9 . . 120.4(2) ?
C9 C10 C11 . . 121.4(2) yes
C9 C10 H10 . . 119.3(2) ?
C11 C10 H10 . . 119.3(2) ?
C10 C11 C12 . . 119.8(3) yes
C10 C11 H11 . . 120.1(2) ?
C12 C11 H11 . . 120.1(2) ?
O13 C12 C11 . . 124.8(2) yes
O13 C12 C7 . . 115.7(2) yes
C11 C12 C7 . . 119.5(2) yes
C12 O13 C14 . . 117.5(2) yes
O13 C14 C15 . . 108.3(2) yes
O13 C14 H14A . . 110.03(15) ?
C15 C14 H14A . . 110.0(2) ?
O13 C14 H14B . . 110.03(14) ?
C15 C14 H14B . . 110.0(2) ?
H14A C14 H14B . . 108.4 ?
O16 C15 C14 . . 110.4(2) yes
O16 C15 H15A . . 109.6(2) ?
C14 C15 H15A . . 109.6(2) ?
O16 C15 H15B . . 109.58(14) ?
C14 C15 H15B . . 109.58(14) ?
H15A C15 H15B . . 108.1 ?
C15 O16 C17 . . 111.3(2) yes
O16 C17 C18 . . 110.0(3) yes
O16 C17 H17A . . 109.7(2) ?
C18 C17 H17A . . 109.7(2) ?
O16 C17 H17B . . 109.7(2) ?
C18 C17 H17B . . 109.7(2) ?
H17A C17 H17B . . 108.2 ?
O19 C18 C17 . . 114.3(3) yes
O19 C18 H18A . . 108.68(14) ?
C17 C18 H18A . . 108.7(2) ?
O19 C18 H18B . . 108.7(2) ?
C17 C18 H18B . . 108.7(2) ?
H18A C18 H18B . . 107.6 ?
C18 O19 C20 . . 114.1(2) yes
O19 C20 C21 . . 110.4(2) yes
O19 C20 H20A . . 109.6(2) ?
C21 C20 H20A . . 109.6(2) ?
O19 C20 H20B . . 109.56(15) ?
C21 C20 H20B . . 109.6(2) ?
H20A C20 H20B . . 108.1 ?
O22 C21 C20 . . 110.8(2) yes
O22 C21 H21A . . 109.5(2) ?
C20 C21 H21A . . 109.5(2) ?
O22 C21 H21B . . 109.5(2) ?
C20 C21 H21B . . 109.5(2) ?
H21A C21 H21B . . 108.1 ?
C21 O22 C23 . . 112.0(2) yes
O22 C23 C24 . . 108.8(2) yes
O22 C23 H23A . . 109.9(2) ?
C24 C23 H23A . . 109.9(2) ?
O22 C23 H23B . . 109.93(15) ?
C24 C23 H23B . . 109.9(2) ?
H23A C23 H23B . . 108.3 ?
O25 C24 C23 . . 107.0(2) yes
O25 C24 H24A . . 110.3(2) ?
C23 C24 H24A . . 110.3(2) ?
O25 C24 H24B . . 110.31(13) ?
C23 C24 H24B . . 110.3(2) ?
H24A C24 H24B . . 108.6 ?
C26 O25 C24 . . 117.1(2) yes
O25 C26 C27 . . 124.1(2) yes
O25 C26 C1 . . 115.8(2) yes
C27 C26 C1 . . 120.1(2) yes
C28 C27 C26 . . 119.5(3) yes
C28 C27 H27 . . 120.3(2) ?
C26 C27 H27 . . 120.3(2) ?
C29 C28 C27 . . 121.3(3) yes
C29 C28 H28 . . 119.3(2) ?
C27 C28 H28 . . 119.3(2) ?
C28 C29 C30 . . 119.5(3) yes
C28 C29 H29 . . 120.3(2) ?
C30 C29 H29 . . 120.3(2) ?
C29 C30 C1 . . 120.9(3) yes
C29 C30 H30 . . 119.5(2) ?
C1 C30 H30 . . 119.53(14) ?
N6 P31 N2 . . 97.93(9) yes
N6 P31 C33 . . 112.07(10) yes
N2 P31 C33 . . 102.72(9) yes
N6 P31 S32 . . 111.84(7) yes
N2 P31 S32 . . 120.25(7) yes
C33 P31 S32 . . 111.17(9) yes
C34 C33 C38 . . 119.1(2) yes
C34 C33 P31 . . 120.2(2) yes
C38 C33 P31 . . 120.7(2) yes
C35 C34 C33 . . 120.4(3) yes
C35 C34 H34 . . 119.8(2) ?
C33 C34 H34 . . 119.82(15) ?
C36 C35 C34 . . 121.1(4) yes
C36 C35 H35 . . 119.4(2) ?
C34 C35 H35 . . 119.4(2) ?
C35 C36 C37 . . 119.6(3) yes
C35 C36 H36 . . 120.2(2) ?
C37 C36 H36 . . 120.2(2) ?
C36 C37 C38 . . 120.8(3) yes
C36 C37 H37 . . 119.6(2) ?
C38 C37 H37 . . 119.6(2) ?
C33 C38 C37 . . 119.0(3) yes
C33 C38 H38 . . 120.5(2) ?
C37 C38 H38 . . 120.5(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C30 . 1.387(3) yes
C1 C26 . 1.393(3) yes
C1 N2 . 1.432(3) yes
N2 C3 . 1.467(3) yes
N2 P31 . 1.663(2) yes
C3 C4 . 1.509(4) yes
C3 H3A . 0.97 ?
C3 H3B . 0.97 ?
C4 C5 . 1.489(4) yes
C4 H4A . 0.97 ?
C4 H4B . 0.97 ?
C5 N6 . 1.475(3) yes
C5 H5A . 0.97 ?
C5 H5B . 0.97 ?
N6 C7 . 1.434(3) yes
N6 P31 . 1.655(2) yes
C7 C8 . 1.374(3) yes
C7 C12 . 1.399(3) yes
C8 C9 . 1.397(4) yes
C8 H8 . 0.93 ?
C9 C10 . 1.363(4) yes
C9 H9 . 0.93 ?
C10 C11 . 1.370(4) yes
C10 H10 . 0.93 ?
C11 C12 . 1.394(3) yes
C11 H11 . 0.93 ?
C12 O13 . 1.361(3) yes
O13 C14 . 1.432(3) yes
C14 C15 . 1.484(4) yes
C14 H14A . 0.97 ?
C14 H14B . 0.97 ?
C15 O16 . 1.410(4) yes
C15 H15A . 0.97 ?
C15 H15B . 0.97 ?
O16 C17 . 1.423(3) yes
C17 C18 . 1.504(5) yes
C17 H17A . 0.97 ?
C17 H17B . 0.97 ?
C18 O19 . 1.400(4) yes
C18 H18A . 0.97 ?
C18 H18B . 0.97 ?
O19 C20 . 1.404(3) yes
C20 C21 . 1.480(4) yes
C20 H20A . 0.97 ?
C20 H20B . 0.97 ?
C21 O22 . 1.384(3) yes
C21 H21A . 0.97 ?
C21 H21B . 0.97 ?
O22 C23 . 1.430(3) yes
C23 C24 . 1.470(4) yes
C23 H23A . 0.97 ?
C23 H23B . 0.97 ?
C24 O25 . 1.431(3) yes
C24 H24A . 0.97 ?
C24 H24B . 0.97 ?
O25 C26 . 1.359(3) yes
C26 C27 . 1.392(3) yes
C27 C28 . 1.376(4) yes
C27 H27 . 0.93 ?
C28 C29 . 1.359(4) yes
C28 H28 . 0.93 ?
C29 C30 . 1.385(3) yes
C29 H29 . 0.93 ?
C30 H30 . 0.93 ?
P31 C33 . 1.812(2) yes
P31 S32 . 1.9336(9) yes
C33 C34 . 1.382(4) yes
C33 C38 . 1.383(4) yes
C34 C35 . 1.380(4) yes
C34 H34 . 0.93 ?
C35 C36 . 1.342(6) yes
C35 H35 . 0.93 ?
C36 C37 . 1.370(6) yes
C36 H36 . 0.93 ?
C37 C38 . 1.401(4) yes
C37 H37 . 0.93 ?
C38 H38 . 0.93 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
C30 C1 N2 C3 . . . . 111.7(3)
C26 C1 N2 C3 . . . . -70.0(3)
C30 C1 N2 P31 . . . . -56.4(3)
C26 C1 N2 P31 . . . . 121.9(2)
C1 N2 C3 C4 . . . . 127.5(2)
P31 N2 C3 C4 . . . . -64.2(3)
N2 C3 C4 C5 . . . . 41.2(4)
C3 C4 C5 N6 . . . . 15.6(4)
C4 C5 N6 C7 . . . . 132.2(2)
C4 C5 N6 P31 . . . . -60.0(3)
C5 N6 C7 C8 . . . . -107.4(3)
P31 N6 C7 C8 . . . . 85.0(2)
C5 N6 C7 C12 . . . . 70.8(3)
P31 N6 C7 C12 . . . . -96.7(2)
C12 C7 C8 C9 . . . . 1.1(4)
N6 C7 C8 C9 . . . . 179.3(2)
C7 C8 C9 C10 . . . . -0.8(4)
C8 C9 C10 C11 . . . . -0.3(4)
C9 C10 C11 C12 . . . . 1.2(4)
C10 C11 C12 O13 . . . . 179.0(2)
C10 C11 C12 C7 . . . . -0.9(4)
C8 C7 C12 O13 . . . . 179.8(2)
N6 C7 C12 O13 . . . . 1.6(3)
C8 C7 C12 C11 . . . . -0.2(3)
N6 C7 C12 C11 . . . . -178.4(2)
C11 C12 O13 C14 . . . . 4.4(4)
C7 C12 O13 C14 . . . . -175.6(2)
C12 O13 C14 C15 . . . . -172.7(2)
O13 C14 C15 O16 . . . . -75.2(3)
C14 C15 O16 C17 . . . . -173.6(2)
C15 O16 C17 C18 . . . . -178.7(3)
O16 C17 C18 O19 . . . . 79.2(4)
C17 C18 O19 C20 . . . . -83.8(3)
C18 O19 C20 C21 . . . . -168.9(3)
O19 C20 C21 O22 . . . . -76.7(3)
C20 C21 O22 C23 . . . . -176.2(2)
C21 O22 C23 C24 . . . . 170.6(3)
O22 C23 C24 O25 . . . . -65.2(3)
C23 C24 O25 C26 . . . . 176.3(2)
C24 O25 C26 C27 . . . . 12.5(3)
C24 O25 C26 C1 . . . . -167.9(2)
C30 C1 C26 O25 . . . . -178.2(2)
N2 C1 C26 O25 . . . . 3.5(3)
C30 C1 C26 C27 . . . . 1.4(3)
N2 C1 C26 C27 . . . . -176.9(2)
O25 C26 C27 C28 . . . . 179.0(2)
C1 C26 C27 C28 . . . . -0.6(4)
C26 C27 C28 C29 . . . . -0.7(5)
C27 C28 C29 C30 . . . . 1.0(5)
C28 C29 C30 C1 . . . . -0.1(4)
C26 C1 C30 C29 . . . . -1.1(4)
N2 C1 C30 C29 . . . . 177.2(2)
C7 N6 P31 N2 . . . . -155.3(2)
C5 N6 P31 N2 . . . . 37.5(2)
C7 N6 P31 C33 . . . . 97.5(2)
C5 N6 P31 C33 . . . . -69.7(2)
C7 N6 P31 S32 . . . . -28.2(2)
C5 N6 P31 S32 . . . . 164.7(2)
C1 N2 P31 N6 . . . . -168.4(2)
C3 N2 P31 N6 . . . . 23.4(2)
C1 N2 P31 C33 . . . . -53.5(2)
C3 N2 P31 C33 . . . . 138.2(2)
C1 N2 P31 S32 . . . . 70.6(2)
C3 N2 P31 S32 . . . . -97.7(2)
N6 P31 C33 C34 . . . . 62.8(2)
N2 P31 C33 C34 . . . . -41.3(2)
S32 P31 C33 C34 . . . . -171.2(2)
N6 P31 C33 C38 . . . . -116.7(2)
N2 P31 C33 C38 . . . . 139.2(2)
S32 P31 C33 C38 . . . . 9.3(2)
C38 C33 C34 C35 . . . . 0.8(4)
P31 C33 C34 C35 . . . . -178.7(2)
C33 C34 C35 C36 . . . . -1.2(5)
C34 C35 C36 C37 . . . . 0.3(6)
C35 C36 C37 C38 . . . . 1.0(5)
C34 C33 C38 C37 . . . . 0.5(4)
P31 C33 C38 C37 . . . . -180.0(2)
C36 C37 C38 C33 . . . . -1.4(5)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21139183
2 PubChem 168307573
