#------------------------------------------------------------------------------
#$Date: 2021-03-03 23:09:08 +0200 (Wed, 03 Mar 2021) $
#$Revision: 262413 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/85/4518529.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_4518529
loop_
_publ_author_name
'Pandey, Indresh Kumar'
'Agarwal, Tashika'
'Mobin, Shaikh M.'
'Stein, Matthias'
'Kaur-Ghumaan, Sandeep'
_publ_section_title
;
 Switching Site Reactivity in Hydrogenase Model Systems by Introducing a
 Pendant Amine Ligand.
;
_journal_issue                   6
_journal_name_full               'ACS omega'
_journal_page_first              4192
_journal_page_last               4203
_journal_paper_doi               10.1021/acsomega.0c04901
_journal_volume                  6
_journal_year                    2021
_chemical_formula_moiety         'C33 Fe2 O8 P S2'
_chemical_formula_sum            'C33 Fe2 O8 P S2'
_chemical_formula_weight         731.12
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_audit_creation_date             2020-07-10
_audit_creation_method
;
Olex2 1.3-beta
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_cell_angle_alpha                101.619(7)
_cell_angle_beta                 100.574(7)
_cell_angle_gamma                101.945(6)
_cell_formula_units_Z            2
_cell_length_a                   10.0138(8)
_cell_length_b                   12.6312(9)
_cell_length_c                   14.4980(14)
_cell_measurement_reflns_used    3783
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.9970
_cell_measurement_theta_min      3.5360
_cell_volume                     1708.1(3)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_molecular_graphics    'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       ω/q-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0748
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_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       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15672
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.951
_exptl_absorpt_coefficient_mu    1.065
_exptl_absorpt_correction_T_max  0.8070
_exptl_absorpt_correction_T_min  0.7197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             722
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.931
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6495
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0660
_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)+(0.1103P)²+0.6714P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1809
_refine_ls_wR_factor_ref         0.2140
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4196
_reflns_number_total             6495
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao0c04901_si_002.cif
_cod_data_source_block           du010b
_cod_database_code               4518529
_shelx_shelxl_version_number     2018/3
_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_max   0.807
_shelx_estimated_absorpt_t_min   0.720
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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
Fe1 Fe 0.76784(8) 0.16716(8) 0.60245(6) 0.0586(3) Uani 1 1 d . . . . .
Fe2 Fe 0.93885(7) 0.20707(6) 0.76087(5) 0.0448(3) Uani 1 1 d . . . . .
S1 S 0.91173(15) 0.33964(13) 0.67812(10) 0.0551(4) Uani 1 1 d . . . . .
S2 S 0.98130(15) 0.12531(13) 0.61787(10) 0.0565(4) Uani 1 1 d . . . . .
P1 P 1.15161(14) 0.28113(11) 0.86344(10) 0.0444(4) Uani 1 1 d . . . . .
O1 O 0.7113(7) 0.1800(7) 0.3999(4) 0.134(3) Uani 1 1 d . . . . .
O2 O 0.5360(6) 0.2449(6) 0.6646(5) 0.133(3) Uani 1 1 d . . . . .
O3 O 0.6215(7) -0.0636(6) 0.5852(6) 0.126(2) Uani 1 1 d . . . . .
O4 O 0.7868(5) 0.3050(4) 0.8941(3) 0.0761(13) Uani 1 1 d . . . . .
O5 O 0.8758(6) -0.0115(4) 0.8012(4) 0.0911(16) Uani 1 1 d . . . . .
O6 O 1.0844(5) 0.3473(4) 1.2738(3) 0.0807(14) Uani 1 1 d . . . . .
O7 O 1.5884(5) 0.0216(4) 0.8817(4) 0.0857(15) Uani 1 1 d . . . . .
O8 O 1.4112(5) 0.7233(4) 0.8000(3) 0.0720(12) Uani 1 1 d . . . . .
C1 C 0.7319(8) 0.1754(7) 0.4780(6) 0.085(2) Uani 1 1 d . . . . .
C2 C 0.6250(7) 0.2144(7) 0.6390(6) 0.083(2) Uani 1 1 d . . . . .
C3 C 0.6791(7) 0.0273(7) 0.5911(6) 0.081(2) Uani 1 1 d . . . . .
C4 C 0.8476(6) 0.2658(5) 0.8434(4) 0.0527(14) Uani 1 1 d . . . . .
C5 C 0.9025(7) 0.0762(5) 0.7865(4) 0.0611(16) Uani 1 1 d . . . . .
C6 C 1.0492(6) 0.3427(5) 0.6140(4) 0.0589(15) Uani 1 1 d . . . . .
C7 C 1.1161(7) 0.4400(7) 0.5919(5) 0.078(2) Uani 1 1 d . . . . .
C8 C 1.2248(9) 0.4318(8) 0.5419(6) 0.090(2) Uani 1 1 d . . . . .
C9 C 1.3004(12) 0.5284(12) 0.5109(11) 0.162(5) Uani 1 1 d . . . . .
C10 C 1.2622(8) 0.3303(9) 0.5193(6) 0.094(3) Uani 1 1 d . . . . .
C11 C 1.1926(8) 0.2344(8) 0.5411(5) 0.085(2) Uani 1 1 d . . . . .
C12 C 1.0830(6) 0.2410(5) 0.5878(4) 0.0590(15) Uani 1 1 d . . . . .
C13 C 1.1375(5) 0.3054(5) 0.9906(4) 0.0490(13) Uani 1 1 d . . . . .
C14 C 1.0715(6) 0.2136(5) 1.0200(4) 0.0535(14) Uani 1 1 d . . . . .
C15 C 1.0519(6) 0.2231(5) 1.1145(4) 0.0597(16) Uani 1 1 d . . . . .
C16 C 1.1001(6) 0.3279(6) 1.1794(4) 0.0615(17) Uani 1 1 d . . . . .
C17 C 1.1708(6) 0.4221(5) 1.1523(4) 0.0605(16) Uani 1 1 d . . . . .
C18 C 1.1881(6) 0.4103(5) 1.0585(4) 0.0551(15) Uani 1 1 d . . . . .
C19 C 0.9989(10) 0.2552(7) 1.3013(6) 0.092(2) Uani 1 1 d . . . . .
C20 C 1.2855(5) 0.2017(4) 0.8668(4) 0.0451(12) Uani 1 1 d . . . . .
C21 C 1.4029(6) 0.2384(5) 0.9436(4) 0.0562(15) Uani 1 1 d . . . . .
C22 C 1.5068(6) 0.1805(5) 0.9519(4) 0.0547(14) Uani 1 1 d . . . . .
C23 C 1.4922(6) 0.0857(5) 0.8803(4) 0.0561(15) Uani 1 1 d . . . . .
C24 C 1.3772(7) 0.0480(6) 0.8034(5) 0.076(2) Uani 1 1 d . . . . .
C25 C 1.2737(6) 0.1066(5) 0.7954(5) 0.0655(18) Uani 1 1 d . . . . .
C26 C 1.6987(7) 0.0494(6) 0.9684(6) 0.079(2) Uani 1 1 d . . . . .
C27 C 1.2417(5) 0.4160(4) 0.8498(4) 0.0455(12) Uani 1 1 d . . . . .
C28 C 1.3640(6) 0.4314(5) 0.8172(4) 0.0521(14) Uani 1 1 d . . . . .
C29 C 1.4260(6) 0.5328(5) 0.7996(5) 0.0591(15) Uani 1 1 d . . . . .
C30 C 1.3629(6) 0.6212(5) 0.8139(4) 0.0549(14) Uani 1 1 d . . . . .
C31 C 1.2371(6) 0.6045(5) 0.8475(4) 0.0571(15) Uani 1 1 d . . . . .
C32 C 1.1785(5) 0.5056(5) 0.8642(4) 0.0494(13) Uani 1 1 d . . . . .
C33 C 1.5444(8) 0.7465(6) 0.7719(6) 0.087(2) 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'
Fe Fe 0.3463 0.8444 '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
S1 Fe1 Fe2 56.93(5) . . ?
S1 Fe1 S2 80.09(6) . . ?
S2 Fe1 Fe2 56.76(4) . . ?
C1 Fe1 Fe2 149.2(3) . . ?
C1 Fe1 S1 101.6(3) . . ?
C1 Fe1 S2 101.0(2) . . ?
C2 Fe1 Fe2 101.5(2) . . ?
C2 Fe1 S1 89.0(3) . . ?
C2 Fe1 S2 158.2(2) . . ?
C2 Fe1 C1 99.6(4) . . ?
C3 Fe1 Fe2 100.6(3) . . ?
C3 Fe1 S1 156.9(3) . . ?
C3 Fe1 S2 92.2(2) . . ?
C3 Fe1 C1 101.3(4) . . ?
C3 Fe1 C2 90.6(3) . . ?
S1 Fe2 Fe1 56.84(5) . . ?
S2 Fe2 Fe1 57.19(4) . . ?
S2 Fe2 S1 80.27(6) . . ?
P1 Fe2 Fe1 153.81(6) . . ?
P1 Fe2 S1 103.68(6) . . ?
P1 Fe2 S2 105.55(6) . . ?
C4 Fe2 Fe1 102.22(19) . . ?
C4 Fe2 S1 89.31(19) . . ?
C4 Fe2 S2 159.37(19) . . ?
C4 Fe2 P1 94.2(2) . . ?
C5 Fe2 Fe1 100.4(2) . . ?
C5 Fe2 S1 157.1(2) . . ?
C5 Fe2 S2 89.01(19) . . ?
C5 Fe2 P1 98.6(2) . . ?
C5 Fe2 C4 94.1(3) . . ?
Fe1 S1 Fe2 66.22(5) . . ?
C6 S1 Fe1 101.1(2) . . ?
C6 S1 Fe2 102.9(2) . . ?
Fe2 S2 Fe1 66.05(4) . . ?
C12 S2 Fe1 101.16(19) . . ?
C12 S2 Fe2 102.23(19) . . ?
C13 P1 Fe2 111.14(18) . . ?
C20 P1 Fe2 120.22(18) . . ?
C20 P1 C13 100.3(2) . . ?
C27 P1 Fe2 113.75(17) . . ?
C27 P1 C13 105.7(3) . . ?
C27 P1 C20 104.1(2) . . ?
C16 O6 C19 117.3(6) . . ?
C23 O7 C26 116.8(5) . . ?
C30 O8 C33 118.0(5) . . ?
O1 C1 Fe1 178.9(8) . . ?
O2 C2 Fe1 178.3(7) . . ?
O3 C3 Fe1 178.9(8) . . ?
O4 C4 Fe2 177.7(5) . . ?
O5 C5 Fe2 178.2(6) . . ?
C7 C6 S1 122.2(5) . . ?
C12 C6 S1 114.8(5) . . ?
C12 C6 C7 122.9(6) . . ?
C6 C7 C8 116.8(7) . . ?
C7 C8 C9 121.9(9) . . ?
C10 C8 C7 119.9(7) . . ?
C10 C8 C9 118.1(9) . . ?
C11 C10 C8 122.0(7) . . ?
C10 C11 C12 118.3(7) . . ?
C6 C12 S2 116.4(4) . . ?
C6 C12 C11 119.9(6) . . ?
C11 C12 S2 123.7(5) . . ?
C14 C13 P1 117.1(4) . . ?
C14 C13 C18 118.9(5) . . ?
C18 C13 P1 124.0(5) . . ?
C13 C14 C15 121.9(5) . . ?
C16 C15 C14 118.0(6) . . ?
O6 C16 C15 123.0(6) . . ?
O6 C16 C17 115.8(6) . . ?
C15 C16 C17 121.2(5) . . ?
C18 C17 C16 119.4(5) . . ?
C17 C18 C13 120.5(6) . . ?
C21 C20 P1 118.6(4) . . ?
C21 C20 C25 118.9(4) . . ?
C25 C20 P1 122.5(4) . . ?
C20 C21 C22 121.5(5) . . ?
C23 C22 C21 118.4(5) . . ?
C22 C23 O7 123.2(5) . . ?
C24 C23 O7 115.7(5) . . ?
C24 C23 C22 121.1(5) . . ?
C23 C24 C25 120.2(5) . . ?
C20 C25 C24 119.8(5) . . ?
C28 C27 P1 122.5(4) . . ?
C28 C27 C32 118.2(5) . . ?
C32 C27 P1 119.1(4) . . ?
C27 C28 C29 121.9(5) . . ?
C30 C29 C28 119.6(5) . . ?
O8 C30 C29 125.8(5) . . ?
O8 C30 C31 116.1(5) . . ?
C29 C30 C31 118.0(6) . . ?
C32 C31 C30 121.6(5) . . ?
C31 C32 C27 120.7(5) . . ?
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
Fe1 Fe2 2.4889(11) . ?
Fe1 S1 2.2768(18) . ?
Fe1 S2 2.2888(15) . ?
Fe1 C1 1.803(8) . ?
Fe1 C2 1.785(7) . ?
Fe1 C3 1.765(8) . ?
Fe2 S1 2.2793(17) . ?
Fe2 S2 2.2778(15) . ?
Fe2 P1 2.2533(16) . ?
Fe2 C4 1.772(5) . ?
Fe2 C5 1.746(7) . ?
S1 C6 1.795(6) . ?
S2 C12 1.780(7) . ?
P1 C13 1.843(5) . ?
P1 C20 1.833(5) . ?
P1 C27 1.822(6) . ?
O1 C1 1.127(9) . ?
O2 C2 1.134(8) . ?
O3 C3 1.151(9) . ?
O4 C4 1.140(6) . ?
O5 C5 1.157(7) . ?
O6 C16 1.384(7) . ?
O6 C19 1.465(9) . ?
O7 C23 1.380(6) . ?
O7 C26 1.441(8) . ?
O8 C30 1.350(7) . ?
O8 C33 1.456(8) . ?
C6 C7 1.400(9) . ?
C6 C12 1.392(8) . ?
C7 C8 1.424(10) . ?
C8 C9 1.492(13) . ?
C8 C10 1.402(12) . ?
C10 C11 1.394(11) . ?
C11 C12 1.398(8) . ?
C13 C14 1.395(8) . ?
C13 C18 1.413(8) . ?
C14 C15 1.405(8) . ?
C15 C16 1.393(9) . ?
C16 C17 1.419(9) . ?
C17 C18 1.384(8) . ?
C20 C21 1.387(8) . ?
C20 C25 1.387(7) . ?
C21 C22 1.392(7) . ?
C22 C23 1.379(8) . ?
C23 C24 1.373(8) . ?
C24 C25 1.393(8) . ?
C27 C28 1.383(7) . ?
C27 C32 1.405(7) . ?
C28 C29 1.398(8) . ?
C29 C30 1.391(8) . ?
C30 C31 1.423(8) . ?
C31 C32 1.354(8) . ?
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
Fe1 S1 C6 C7 143.1(5) . . . . ?
Fe1 S1 C6 C12 -36.5(5) . . . . ?
Fe1 S2 C12 C6 33.0(5) . . . . ?
Fe1 S2 C12 C11 -147.5(5) . . . . ?
Fe2 S1 C6 C7 -149.1(5) . . . . ?
Fe2 S1 C6 C12 31.4(5) . . . . ?
Fe2 S2 C12 C6 -34.6(5) . . . . ?
Fe2 S2 C12 C11 144.8(5) . . . . ?
Fe2 P1 C13 C14 56.1(4) . . . . ?
Fe2 P1 C13 C18 -123.3(4) . . . . ?
Fe2 P1 C20 C21 -166.5(4) . . . . ?
Fe2 P1 C20 C25 13.7(6) . . . . ?
Fe2 P1 C27 C28 -113.9(4) . . . . ?
Fe2 P1 C27 C32 60.1(4) . . . . ?
S1 C6 C7 C8 179.2(5) . . . . ?
S1 C6 C12 S2 2.1(6) . . . . ?
S1 C6 C12 C11 -177.3(5) . . . . ?
P1 C13 C14 C15 -178.4(4) . . . . ?
P1 C13 C18 C17 178.6(4) . . . . ?
P1 C20 C21 C22 178.4(5) . . . . ?
P1 C20 C25 C24 -178.2(6) . . . . ?
P1 C27 C28 C29 174.7(5) . . . . ?
P1 C27 C32 C31 -175.0(4) . . . . ?
O6 C16 C17 C18 -178.6(5) . . . . ?
O7 C23 C24 C25 179.9(7) . . . . ?
O8 C30 C31 C32 -180.0(5) . . . . ?
C6 C7 C8 C9 177.7(9) . . . . ?
C6 C7 C8 C10 -1.4(11) . . . . ?
C7 C6 C12 S2 -177.4(5) . . . . ?
C7 C6 C12 C11 3.1(10) . . . . ?
C7 C8 C10 C11 2.3(13) . . . . ?
C8 C10 C11 C12 -0.5(13) . . . . ?
C9 C8 C10 C11 -176.8(9) . . . . ?
C10 C11 C12 S2 178.4(6) . . . . ?
C10 C11 C12 C6 -2.2(10) . . . . ?
C12 C6 C7 C8 -1.3(10) . . . . ?
C13 P1 C20 C21 -44.4(5) . . . . ?
C13 P1 C20 C25 135.7(5) . . . . ?
C13 P1 C27 C28 123.9(5) . . . . ?
C13 P1 C27 C32 -62.1(5) . . . . ?
C13 C14 C15 C16 0.3(8) . . . . ?
C14 C13 C18 C17 -0.8(8) . . . . ?
C14 C15 C16 O6 178.9(5) . . . . ?
C14 C15 C16 C17 -1.9(8) . . . . ?
C15 C16 C17 C18 2.2(8) . . . . ?
C16 C17 C18 C13 -0.8(8) . . . . ?
C18 C13 C14 C15 1.1(8) . . . . ?
C19 O6 C16 C15 -7.2(8) . . . . ?
C19 O6 C16 C17 173.6(6) . . . . ?
C20 P1 C13 C14 -72.1(4) . . . . ?
C20 P1 C13 C18 108.4(4) . . . . ?
C20 P1 C27 C28 18.7(5) . . . . ?
C20 P1 C27 C32 -167.3(4) . . . . ?
C20 C21 C22 C23 1.3(10) . . . . ?
C21 C20 C25 C24 1.9(10) . . . . ?
C21 C22 C23 O7 -179.5(6) . . . . ?
C21 C22 C23 C24 -1.0(10) . . . . ?
C22 C23 C24 C25 1.2(12) . . . . ?
C23 C24 C25 C20 -1.7(12) . . . . ?
C25 C20 C21 C22 -1.7(9) . . . . ?
C26 O7 C23 C22 7.7(10) . . . . ?
C26 O7 C23 C24 -170.9(7) . . . . ?
C27 P1 C13 C14 180.0(4) . . . . ?
C27 P1 C13 C18 0.5(5) . . . . ?
C27 P1 C20 C21 64.8(5) . . . . ?
C27 P1 C20 C25 -115.1(6) . . . . ?
C27 C28 C29 C30 -0.7(9) . . . . ?
C28 C27 C32 C31 -0.7(8) . . . . ?
C28 C29 C30 O8 179.9(6) . . . . ?
C28 C29 C30 C31 0.7(9) . . . . ?
C29 C30 C31 C32 -0.8(9) . . . . ?
C30 C31 C32 C27 0.8(9) . . . . ?
C32 C27 C28 C29 0.7(8) . . . . ?
C33 O8 C30 C29 -3.1(9) . . . . ?
C33 O8 C30 C31 176.0(6) . . . . ?
