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#$Date: 2023-05-22 10:52:09 +0300 (Mon, 22 May 2023) $
#$Revision: 283924 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/72/8107231.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_8107231
loop_
_publ_author_name
'Bi, Lu-Yan'
'Liu, Xu-Feng'
_publ_section_title
;
 Crystal structure of pentacarbonyl-(μ2-propane-1,3-dithiolato-κ4
 S:S,S′:S′)-(diphenyl(o-tolyl)phosphine-κ1 P)diiron
 (Fe-Fe), C27H23Fe2O5PS2
;
_journal_issue                   5
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              841
_journal_page_last               843
_journal_paper_doi               10.1515/ncrs-2022-0268
_journal_volume                  237
_journal_year                    2022
_chemical_formula_moiety         'C27 H23 Fe2 O5 P S2'
_chemical_formula_sum            'C27 H23 Fe2 O5 P S2'
_chemical_formula_weight         634.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_cell_angle_alpha                90
_cell_angle_beta                 90.0380(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.4423(7)
_cell_length_b                   9.8615(5)
_cell_length_c                   18.0727(8)
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.35
_cell_volume                     2752.2(2)
_computing_cell_refinement       'SAINT (BRUKER, 2009) [1]'
_computing_data_collection       'APEX2 (BRUKER, 2009) [1]'
_computing_data_reduction        'SADABS (BRUKER, 2009) [1]'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009) [2]'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009) [2]'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015) [3]'
_computing_structure_solution    'ShelXS (Sheldrick, 2008) [4]'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'BRUKER D8 QUEST'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            54372
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.105
_diffrn_reflns_theta_max         25.105
_diffrn_reflns_theta_min         2.353
_exptl_absorpt_coefficient_mu    1.300
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption
 correction. wR2(int) was 0.1727 before and 0.0867 after
 correction. The Ratio of minimum to maximum transmission
 is 0.7242. The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_meas      .
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4885
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0258P)²+1.4550P] where  P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0664
_refine_ls_wR_factor_ref         0.0703
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4140
_reflns_number_total             4885
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2022-0268_suppl.cif
_cod_data_source_block           2
_cod_database_code               8107231
_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   0.681
_shelx_estimated_absorpt_t_min   0.638
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C17(H17), C18(H18), C19(H19),
 C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Fe1 Fe 0.43816(2) 0.09396(3) 0.31662(2) 0.03461(10) Uani 1 1 d . . . . .
Fe2 Fe 0.28985(2) 0.17386(3) 0.35269(2) 0.02898(9) Uani 1 1 d . . . . .
S1 S 0.37835(4) 0.05643(6) 0.42936(3) 0.03509(14) Uani 1 1 d . . . . .
S2 S 0.40624(4) 0.31378(6) 0.34043(3) 0.03888(15) Uani 1 1 d . . . . .
P1 P 0.19035(4) 0.28463(6) 0.42070(3) 0.03157(14) Uani 1 1 d . . . . .
O1 O 0.62517(12) 0.0545(2) 0.33748(12) 0.0740(6) Uani 1 1 d . . . . .
O2 O 0.38477(16) -0.1782(2) 0.27402(16) 0.0949(9) Uani 1 1 d . . . . .
O3 O 0.44544(18) 0.1700(3) 0.16077(11) 0.0883(8) Uani 1 1 d . . . . .
O4 O 0.18868(13) -0.07373(19) 0.34371(12) 0.0655(5) Uani 1 1 d . . . . .
O5 O 0.23554(15) 0.2630(3) 0.20651(10) 0.0838(7) Uani 1 1 d . . . . .
C1 C 0.55300(17) 0.0710(3) 0.33058(14) 0.0467(6) Uani 1 1 d . . . . .
C2 C 0.40779(17) -0.0733(3) 0.29155(16) 0.0542(7) Uani 1 1 d . . . . .
C3 C 0.44286(18) 0.1400(3) 0.22161(15) 0.0516(7) Uani 1 1 d . . . . .
C4 C 0.22737(15) 0.0250(3) 0.34688(13) 0.0404(6) Uani 1 1 d . . . . .
C5 C 0.25572(16) 0.2310(3) 0.26472(13) 0.0460(6) Uani 1 1 d . . . . .
C6 C 0.42621(17) 0.1603(3) 0.50225(13) 0.0496(6) Uani 1 1 d . . . . .
H6A H 0.3798 0.2060 0.5284 0.060 Uiso 1 1 calc R . . . .
H6B H 0.4545 0.1004 0.5373 0.060 Uiso 1 1 calc R . . . .
C7 C 0.48955(18) 0.2635(3) 0.47824(15) 0.0576(7) Uani 1 1 d . . . . .
H7A H 0.5369 0.2179 0.4532 0.069 Uiso 1 1 calc R . . . .
H7B H 0.5133 0.3072 0.5218 0.069 Uiso 1 1 calc R . . . .
C8 C 0.45398(17) 0.3711(3) 0.42763(15) 0.0515(7) Uani 1 1 d . . . . .
H8A H 0.5004 0.4338 0.4161 0.062 Uiso 1 1 calc R . . . .
H8B H 0.4102 0.4214 0.4546 0.062 Uiso 1 1 calc R . . . .
C9 C 0.2452(2) 0.5714(3) 0.34870(19) 0.0713(9) Uani 1 1 d . . . . .
H9A H 0.2349 0.4844 0.3265 0.107 Uiso 1 1 calc GR . . . .
H9B H 0.2990 0.6074 0.3308 0.107 Uiso 1 1 calc GR . . . .
H9C H 0.1989 0.6321 0.3360 0.107 Uiso 1 1 calc GR . . . .
C10 C 0.22727(14) 0.4369(2) 0.46970(14) 0.0407(6) Uani 1 1 d . . . . .
C11 C 0.24957(16) 0.5562(3) 0.43145(17) 0.0541(7) Uani 1 1 d . . . . .
C12 C 0.2779(2) 0.6663(3) 0.4736(3) 0.0761(11) Uani 1 1 d . . . . .
H12 H 0.2917 0.7470 0.4498 0.091 Uiso 1 1 calc R . . . .
C13 C 0.2859(2) 0.6588(4) 0.5486(3) 0.0879(13) Uani 1 1 d . . . . .
H13 H 0.3045 0.7344 0.5749 0.105 Uiso 1 1 calc R . . . .
C14 C 0.26700(19) 0.5411(4) 0.5858(2) 0.0745(10) Uani 1 1 d . . . . .
H14 H 0.2742 0.5356 0.6368 0.089 Uiso 1 1 calc R . . . .
C15 C 0.23715(16) 0.4310(3) 0.54613(15) 0.0522(7) Uani 1 1 d . . . . .
H15 H 0.2234 0.3513 0.5710 0.063 Uiso 1 1 calc R . . . .
C16 C 0.09313(15) 0.3427(2) 0.37106(13) 0.0397(6) Uani 1 1 d . . . . .
C17 C 0.04935(17) 0.4597(3) 0.39124(16) 0.0566(7) Uani 1 1 d . . . . .
H17 H 0.0724 0.5162 0.4275 0.068 Uiso 1 1 calc R . . . .
C18 C -0.02828(19) 0.4930(3) 0.35794(19) 0.0701(9) Uani 1 1 d . . . . .
H18 H -0.0570 0.5720 0.3715 0.084 Uiso 1 1 calc R . . . .
C19 C -0.06290(19) 0.4103(4) 0.30515(18) 0.0700(9) Uani 1 1 d . . . . .
H19 H -0.1156 0.4326 0.2834 0.084 Uiso 1 1 calc R . . . .
C20 C -0.02054(18) 0.2948(3) 0.28389(16) 0.0618(8) Uani 1 1 d . . . . .
H20 H -0.0441 0.2391 0.2475 0.074 Uiso 1 1 calc R . . . .
C21 C 0.05768(16) 0.2613(3) 0.31690(14) 0.0464(6) Uani 1 1 d . . . . .
H21 H 0.0866 0.1830 0.3023 0.056 Uiso 1 1 calc R . . . .
C22 C 0.13853(15) 0.1834(2) 0.49418(12) 0.0379(5) Uani 1 1 d . . . . .
C23 C 0.18226(19) 0.0808(3) 0.52900(15) 0.0591(7) Uani 1 1 d . . . . .
H23 H 0.2382 0.0596 0.5139 0.071 Uiso 1 1 calc R . . . .
C24 C 0.1452(2) 0.0082(4) 0.58600(18) 0.0765(10) Uani 1 1 d . . . . .
H24 H 0.1764 -0.0602 0.6094 0.092 Uiso 1 1 calc R . . . .
C25 C 0.0626(2) 0.0371(4) 0.60806(18) 0.0770(10) Uani 1 1 d . . . . .
H25 H 0.0375 -0.0113 0.6467 0.092 Uiso 1 1 calc R . . . .
C26 C 0.0173(2) 0.1365(4) 0.57353(19) 0.0754(10) Uani 1 1 d . . . . .
H26 H -0.0391 0.1554 0.5883 0.090 Uiso 1 1 calc R . . . .
C27 C 0.05411(18) 0.2098(3) 0.51657(16) 0.0578(7) Uani 1 1 d . . . . .
H27 H 0.0222 0.2773 0.4931 0.069 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'
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
S1 Fe1 Fe2 56.319(17) . .
S2 Fe1 Fe2 56.704(18) . .
S2 Fe1 S1 84.07(2) . .
C1 Fe1 Fe2 154.14(8) . .
C1 Fe1 S1 104.75(8) . .
C1 Fe1 S2 107.89(9) . .
C2 Fe1 Fe2 96.73(8) . .
C2 Fe1 S1 88.28(9) . .
C2 Fe1 S2 151.80(9) . .
C2 Fe1 C1 100.31(12) . .
C2 Fe1 C3 90.09(13) . .
C3 Fe1 Fe2 102.05(9) . .
C3 Fe1 S1 157.88(9) . .
C3 Fe1 S2 87.04(9) . .
C3 Fe1 C1 97.25(12) . .
S1 Fe2 Fe1 56.467(17) . .
S1 Fe2 S2 83.88(2) . .
S2 Fe2 Fe1 56.234(18) . .
P1 Fe2 Fe1 156.62(2) . .
P1 Fe2 S1 109.02(2) . .
P1 Fe2 S2 107.35(2) . .
C4 Fe2 Fe1 102.90(8) . .
C4 Fe2 S1 86.60(8) . .
C4 Fe2 S2 158.84(8) . .
C4 Fe2 P1 93.60(8) . .
C4 Fe2 C5 92.80(12) . .
C5 Fe2 Fe1 97.94(8) . .
C5 Fe2 S1 153.29(8) . .
C5 Fe2 S2 87.39(9) . .
C5 Fe2 P1 97.67(8) . .
Fe2 S1 Fe1 67.214(19) . .
C6 S1 Fe1 113.08(9) . .
C6 S1 Fe2 113.51(9) . .
Fe1 S2 Fe2 67.062(19) . .
C8 S2 Fe1 111.84(9) . .
C8 S2 Fe2 114.91(9) . .
C10 P1 Fe2 116.67(7) . .
C10 P1 C16 103.52(11) . .
C10 P1 C22 103.32(11) . .
C16 P1 Fe2 116.22(8) . .
C16 P1 C22 99.52(11) . .
C22 P1 Fe2 115.29(8) . .
O1 C1 Fe1 178.0(2) . .
O2 C2 Fe1 176.7(3) . .
O3 C3 Fe1 179.5(3) . .
O4 C4 Fe2 178.1(2) . .
O5 C5 Fe2 177.0(2) . .
S1 C6 H6A 108.2 . .
S1 C6 H6B 108.2 . .
H6A C6 H6B 107.4 . .
C7 C6 S1 116.27(18) . .
C7 C6 H6A 108.2 . .
C7 C6 H6B 108.2 . .
C6 C7 H7A 108.5 . .
C6 C7 H7B 108.5 . .
C6 C7 C8 115.0(2) . .
H7A C7 H7B 107.5 . .
C8 C7 H7A 108.5 . .
C8 C7 H7B 108.5 . .
S2 C8 H8A 108.1 . .
S2 C8 H8B 108.1 . .
C7 C8 S2 116.90(18) . .
C7 C8 H8A 108.1 . .
C7 C8 H8B 108.1 . .
H8A C8 H8B 107.3 . .
H9A C9 H9B 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C11 C9 H9A 109.5 . .
C11 C9 H9B 109.5 . .
C11 C9 H9C 109.5 . .
C11 C10 P1 121.6(2) . .
C15 C10 P1 118.6(2) . .
C15 C10 C11 119.8(2) . .
C10 C11 C9 124.1(2) . .
C12 C11 C9 118.6(3) . .
C12 C11 C10 117.3(3) . .
C11 C12 H12 119.0 . .
C13 C12 C11 121.9(3) . .
C13 C12 H12 119.0 . .
C12 C13 H13 119.6 . .
C12 C13 C14 120.9(3) . .
C14 C13 H13 119.6 . .
C13 C14 H14 120.6 . .
C13 C14 C15 118.8(3) . .
C15 C14 H14 120.6 . .
C10 C15 H15 119.4 . .
C14 C15 C10 121.3(3) . .
C14 C15 H15 119.4 . .
C17 C16 P1 121.9(2) . .
C21 C16 P1 119.21(18) . .
C21 C16 C17 118.6(2) . .
C16 C17 H17 119.8 . .
C18 C17 C16 120.4(3) . .
C18 C17 H17 119.8 . .
C17 C18 H18 119.9 . .
C19 C18 C17 120.2(3) . .
C19 C18 H18 119.9 . .
C18 C19 H19 119.8 . .
C18 C19 C20 120.4(3) . .
C20 C19 H19 119.8 . .
C19 C20 H20 120.2 . .
C19 C20 C21 119.6(3) . .
C21 C20 H20 120.2 . .
C16 C21 C20 120.8(3) . .
C16 C21 H21 119.6 . .
C20 C21 H21 119.6 . .
C23 C22 P1 121.11(19) . .
C23 C22 C27 117.8(2) . .
C27 C22 P1 121.1(2) . .
C22 C23 H23 119.3 . .
C22 C23 C24 121.5(3) . .
C24 C23 H23 119.3 . .
C23 C24 H24 120.1 . .
C25 C24 C23 119.8(3) . .
C25 C24 H24 120.1 . .
C24 C25 H25 120.1 . .
C26 C25 C24 119.8(3) . .
C26 C25 H25 120.1 . .
C25 C26 H26 119.7 . .
C25 C26 C27 120.6(3) . .
C27 C26 H26 119.7 . .
C22 C27 H27 119.8 . .
C26 C27 C22 120.4(3) . .
C26 C27 H27 119.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 Fe2 2.5085(4) .
Fe1 S1 2.2680(6) .
Fe1 S2 2.2644(7) .
Fe1 C1 1.805(3) .
Fe1 C2 1.773(3) .
Fe1 C3 1.778(3) .
Fe2 S1 2.2641(6) .
Fe2 S2 2.2767(7) .
Fe2 P1 2.2512(6) .
Fe2 C4 1.760(3) .
Fe2 C5 1.767(2) .
S1 C6 1.825(3) .
S2 C8 1.829(3) .
P1 C10 1.834(2) .
P1 C16 1.840(2) .
P1 C22 1.844(2) .
O1 C1 1.133(3) .
O2 C2 1.139(3) .
O3 C3 1.140(3) .
O4 C4 1.144(3) .
O5 C5 1.142(3) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C6 C7 1.477(4) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C7 C8 1.505(4) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C9 C11 1.504(4) .
C10 C11 1.407(4) .
C10 C15 1.391(4) .
C11 C12 1.396(4) .
C12 H12 0.9300 .
C12 C13 1.364(5) .
C13 H13 0.9300 .
C13 C14 1.373(5) .
C14 H14 0.9300 .
C14 C15 1.380(4) .
C15 H15 0.9300 .
C16 C17 1.386(4) .
C16 C21 1.379(3) .
C17 H17 0.9300 .
C17 C18 1.380(4) .
C18 H18 0.9300 .
C18 C19 1.363(4) .
C19 H19 0.9300 .
C19 C20 1.369(4) .
C20 H20 0.9300 .
C20 C21 1.387(4) .
C21 H21 0.9300 .
C22 C23 1.370(4) .
C22 C27 1.390(4) .
C23 H23 0.9300 .
C23 C24 1.379(4) .
C24 H24 0.9300 .
C24 C25 1.368(5) .
C25 H25 0.9300 .
C25 C26 1.355(5) .
C26 H26 0.9300 .
C26 C27 1.381(4) .
C27 H27 0.9300 .
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
Fe1 S1 C6 C7 6.2(2) . . . .
Fe1 S2 C8 C7 -12.7(2) . . . .
Fe2 S1 C6 C7 -67.9(2) . . . .
Fe2 S2 C8 C7 61.2(2) . . . .
Fe2 P1 C10 C11 69.7(2) . . . .
Fe2 P1 C10 C15 -107.24(18) . . . .
Fe2 P1 C16 C17 -148.20(19) . . . .
Fe2 P1 C16 C21 38.2(2) . . . .
Fe2 P1 C22 C23 30.8(2) . . . .
Fe2 P1 C22 C27 -149.91(19) . . . .
S1 C6 C7 C8 62.3(3) . . . .
P1 C10 C11 C9 0.3(4) . . . .
P1 C10 C11 C12 -179.28(19) . . . .
P1 C10 C15 C14 178.2(2) . . . .
P1 C16 C17 C18 -173.2(2) . . . .
P1 C16 C21 C20 173.1(2) . . . .
P1 C22 C23 C24 177.4(3) . . . .
P1 C22 C27 C26 -177.6(2) . . . .
C6 C7 C8 S2 -58.9(3) . . . .
C9 C11 C12 C13 -178.1(3) . . . .
C10 P1 C16 C17 -18.9(2) . . . .
C10 P1 C16 C21 167.5(2) . . . .
C10 P1 C22 C23 -97.7(2) . . . .
C10 P1 C22 C27 81.6(2) . . . .
C10 C11 C12 C13 1.5(4) . . . .
C11 C10 C15 C14 1.2(4) . . . .
C11 C12 C13 C14 0.6(5) . . . .
C12 C13 C14 C15 -1.9(5) . . . .
C13 C14 C15 C10 0.9(4) . . . .
C15 C10 C11 C9 177.2(2) . . . .
C15 C10 C11 C12 -2.4(4) . . . .
C16 P1 C10 C11 -59.3(2) . . . .
C16 P1 C10 C15 123.76(19) . . . .
C16 P1 C22 C23 155.9(2) . . . .
C16 P1 C22 C27 -24.8(2) . . . .
C16 C17 C18 C19 0.4(5) . . . .
C17 C16 C21 C20 -0.7(4) . . . .
C17 C18 C19 C20 -0.9(5) . . . .
C18 C19 C20 C21 0.6(5) . . . .
C19 C20 C21 C16 0.2(4) . . . .
C21 C16 C17 C18 0.4(4) . . . .
C22 P1 C10 C11 -162.7(2) . . . .
C22 P1 C10 C15 20.4(2) . . . .
C22 P1 C16 C17 87.4(2) . . . .
C22 P1 C16 C21 -86.2(2) . . . .
C22 C23 C24 C25 0.9(5) . . . .
C23 C22 C27 C26 1.7(4) . . . .
C23 C24 C25 C26 0.4(5) . . . .
C24 C25 C26 C27 -0.6(5) . . . .
C25 C26 C27 C22 -0.5(5) . . . .
C27 C22 C23 C24 -1.9(4) . . . .
