#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:38:30 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/57/7715741.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_7715741
loop_
_publ_author_name
'George, Tanner'
'Masuda, Jason D.'
_publ_section_title
;
 Contrasting a series of bidentate amido phosphine oxide, sulfide, or
 selenide ligands and complexes of dimethyl aluminum and indium.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8823
_journal_page_last               8834
_journal_paper_doi               10.1039/d4dt00662c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C27 H32 N P S'
_chemical_formula_sum            'C27 H32 N P S'
_chemical_formula_weight         433.56
_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     dual
_audit_creation_date             2024-01-04
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-03-04 deposited with the CCDC.	2024-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.367(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9711(4)
_cell_length_b                   23.6926(10)
_cell_length_c                   12.4579(6)
_cell_measurement_reflns_used    9714
_cell_measurement_temperature    125
_cell_measurement_theta_max      33.14
_cell_measurement_theta_min      2.572
_cell_volume                     2482.4(2)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX4 (Bruker AXS Inc., 2021)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      125
_diffrn_detector                 '100 \\times 140 mm^2^ CMOS sensor'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'κ--geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            128850
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.156
_diffrn_reflns_theta_min         1.944
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0713 before and 0.0480 after correction.
The Ratio of minimum to maximum transmission is 0.9311.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_description       Shard
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         9447
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0485P)²+0.6217P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0930
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8604
_reflns_number_total             9447
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00662c2.cif
_cod_data_source_block           mo_2020_10_07_jdm_tg204_se_0m_a
_cod_depositor_comments
'Adding full bibliography for 7715739--7715750.cif.'
_cod_database_code               7715741
_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   0.969
_shelx_estimated_absorpt_t_min   0.936
_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 Ternary CH refined with riding coordinates:
 C10(H10), C13(H13)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21),
 C23(H23), C24(H24), C25(H25), C26(H26), C27(H27)
2.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C)
;
_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
S1 S 0.56475(3) 0.29502(2) 0.68254(2) 0.02445(5) Uani 1 1 d . . . . .
P1 P 0.52456(2) 0.25738(2) 0.53546(2) 0.01651(5) Uani 1 1 d . . . . .
N1 N 0.36948(8) 0.36205(3) 0.34139(6) 0.01859(11) Uani 1 1 d . . . . .
C1 C 0.58473(9) 0.30013(3) 0.43463(7) 0.01927(13) Uani 1 1 d . . . . .
H1A H 0.701846 0.304322 0.464222 0.023 Uiso 1 1 calc R U . . .
H1B H 0.554430 0.280212 0.360239 0.023 Uiso 1 1 calc R U . . .
C2 C 0.50899(9) 0.35816(3) 0.41606(7) 0.01871(12) Uani 1 1 d . . . . .
C3 C 0.60557(10) 0.40529(4) 0.48806(8) 0.02766(16) Uani 1 1 d . . . . .
H3A H 0.546175 0.440757 0.467590 0.041 Uiso 1 1 calc R U . . .
H3B H 0.706310 0.408774 0.474329 0.041 Uiso 1 1 calc R U . . .
H3C H 0.627164 0.397062 0.569170 0.041 Uiso 1 1 calc R U . . .
C4 C 0.28414(8) 0.41382(3) 0.32201(7) 0.01815(12) Uani 1 1 d . . . . .
C5 C 0.21077(9) 0.43257(3) 0.39909(7) 0.02078(13) Uani 1 1 d . . . . .
C6 C 0.11746(10) 0.48140(4) 0.37079(8) 0.02517(15) Uani 1 1 d . . . . .
H6 H 0.067878 0.494860 0.421917 0.030 Uiso 1 1 calc R U . . .
C7 C 0.09551(10) 0.51066(3) 0.26999(8) 0.02624(15) Uani 1 1 d . . . . .
H7 H 0.032274 0.543879 0.252762 0.031 Uiso 1 1 calc R U . . .
C8 C 0.16691(10) 0.49096(3) 0.19425(7) 0.02293(14) Uani 1 1 d . . . . .
H8 H 0.151035 0.510883 0.124961 0.028 Uiso 1 1 calc R U . . .
C9 C 0.26136(9) 0.44251(3) 0.21813(7) 0.01923(12) Uani 1 1 d . . . . .
C10 C 0.22453(11) 0.40053(4) 0.50801(8) 0.02632(15) Uani 1 1 d . . . . .
H10 H 0.300013 0.368478 0.515507 0.032 Uiso 1 1 calc R U . . .
C11 C 0.29136(14) 0.43737(5) 0.61548(9) 0.0386(2) Uani 1 1 d . . . . .
H11A H 0.394937 0.452577 0.619932 0.058 Uiso 1 1 calc R U . . .
H11B H 0.303935 0.414491 0.683617 0.058 Uiso 1 1 calc R U . . .
H11C H 0.217900 0.468563 0.611526 0.058 Uiso 1 1 calc R U . . .
C12 C 0.06349(14) 0.37549(5) 0.49961(11) 0.0408(2) Uani 1 1 d . . . . .
H12A H 0.074678 0.354681 0.569983 0.061 Uiso 1 1 calc R U . . .
H12B H 0.026765 0.349766 0.434007 0.061 Uiso 1 1 calc R U . . .
H12C H -0.014022 0.405981 0.489464 0.061 Uiso 1 1 calc R U . . .
C13 C 0.34337(10) 0.42159(3) 0.13759(7) 0.02305(14) Uani 1 1 d . . . . .
H13 H 0.359122 0.379965 0.149575 0.028 Uiso 1 1 calc R U . . .
C14 C 0.50852(12) 0.44855(5) 0.16869(10) 0.0350(2) Uani 1 1 d . . . . .
H14A H 0.497486 0.489642 0.160836 0.053 Uiso 1 1 calc R U . . .
H14B H 0.561125 0.434239 0.117172 0.053 Uiso 1 1 calc R U . . .
H14C H 0.572447 0.439000 0.247921 0.053 Uiso 1 1 calc R U . . .
C15 C 0.24760(13) 0.43113(4) 0.01050(8) 0.03278(19) Uani 1 1 d . . . . .
H15A H 0.139351 0.416691 -0.006926 0.049 Uiso 1 1 calc R U . . .
H15B H 0.298781 0.411199 -0.036312 0.049 Uiso 1 1 calc R U . . .
H15C H 0.243418 0.471605 -0.006517 0.049 Uiso 1 1 calc R U . . .
C16 C 0.63859(8) 0.19301(3) 0.54619(6) 0.01808(12) Uani 1 1 d . . . . .
C17 C 0.76315(9) 0.17990(4) 0.64698(7) 0.02284(14) Uani 1 1 d . . . . .
H17 H 0.783924 0.203128 0.712743 0.027 Uiso 1 1 calc R U . . .
C18 C 0.85735(10) 0.13237(4) 0.65074(8) 0.02702(16) Uani 1 1 d . . . . .
H18 H 0.942195 0.123281 0.719283 0.032 Uiso 1 1 calc R U . . .
C19 C 0.82734(10) 0.09849(4) 0.55485(8) 0.02636(16) Uani 1 1 d . . . . .
H19 H 0.892607 0.066563 0.557566 0.032 Uiso 1 1 calc R U . . .
C20 C 0.70214(11) 0.11105(4) 0.45471(8) 0.02547(15) Uani 1 1 d . . . . .
H20 H 0.681467 0.087639 0.389219 0.031 Uiso 1 1 calc R U . . .
C21 C 0.60708(10) 0.15803(3) 0.45059(7) 0.02177(13) Uani 1 1 d . . . . .
H21 H 0.520491 0.166315 0.382526 0.026 Uiso 1 1 calc R U . . .
C22 C 0.31778(8) 0.23824(3) 0.46547(6) 0.01779(12) Uani 1 1 d . . . . .
C23 C 0.24840(10) 0.23281(4) 0.34671(7) 0.02572(15) Uani 1 1 d . . . . .
H23 H 0.309201 0.240226 0.299246 0.031 Uiso 1 1 calc R U . . .
C24 C 0.08990(11) 0.21650(5) 0.29811(8) 0.03275(19) Uani 1 1 d . . . . .
H24 H 0.042781 0.212922 0.217335 0.039 Uiso 1 1 calc R U . . .
C25 C 0.00036(11) 0.20544(4) 0.36660(10) 0.0336(2) Uani 1 1 d . . . . .
H25 H -0.107611 0.194205 0.332832 0.040 Uiso 1 1 calc R U . . .
C26 C 0.06840(12) 0.21078(4) 0.48426(10) 0.03331(19) Uani 1 1 d . . . . .
H26 H 0.006970 0.203276 0.531245 0.040 Uiso 1 1 calc R U . . .
C27 C 0.22675(10) 0.22714(4) 0.53395(8) 0.02555(15) Uani 1 1 d . . . . .
H27 H 0.273005 0.230761 0.614773 0.031 Uiso 1 1 calc R U . . .
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'
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
C1 P1 S1 112.80(3) . . ?
C16 P1 S1 113.50(3) . . ?
C16 P1 C1 102.81(3) . . ?
C22 P1 S1 112.91(3) . . ?
C22 P1 C1 107.74(3) . . ?
C22 P1 C16 106.35(3) . . ?
C2 N1 C4 121.31(6) . . ?
P1 C1 H1A 109.1 . . ?
P1 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 P1 112.47(5) . . ?
C2 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
N1 C2 C1 116.78(7) . . ?
N1 C2 C3 126.59(7) . . ?
C3 C2 C1 116.62(7) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 N1 120.48(7) . . ?
C5 C4 C9 121.25(7) . . ?
C9 C4 N1 117.94(7) . . ?
C4 C5 C10 122.50(7) . . ?
C6 C5 C4 117.93(7) . . ?
C6 C5 C10 119.53(7) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 C5 121.69(8) . . ?
C7 C6 H6 119.2 . . ?
C6 C7 H7 120.3 . . ?
C6 C7 C8 119.47(7) . . ?
C8 C7 H7 120.3 . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.29(8) . . ?
C9 C8 H8 119.4 . . ?
C4 C9 C13 119.95(7) . . ?
C8 C9 C4 118.34(7) . . ?
C8 C9 C13 121.68(7) . . ?
C5 C10 H10 107.7 . . ?
C5 C10 C11 112.34(8) . . ?
C5 C10 C12 110.52(8) . . ?
C11 C10 H10 107.7 . . ?
C12 C10 H10 107.7 . . ?
C12 C10 C11 110.66(9) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13 107.4 . . ?
C9 C13 C14 110.15(7) . . ?
C9 C13 C15 114.07(7) . . ?
C14 C13 H13 107.4 . . ?
C15 C13 H13 107.4 . . ?
C15 C13 C14 110.14(8) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 P1 120.52(6) . . ?
C17 C16 C21 119.77(7) . . ?
C21 C16 P1 119.61(5) . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.66(8) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.24(8) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.25(7) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.85(8) . . ?
C21 C20 H20 120.1 . . ?
C16 C21 H21 119.9 . . ?
C20 C21 C16 120.22(7) . . ?
C20 C21 H21 119.9 . . ?
C23 C22 P1 122.48(6) . . ?
C27 C22 P1 118.15(6) . . ?
C27 C22 C23 119.35(7) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.81(8) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.53(9) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 119.91(8) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.14(9) . . ?
C27 C26 H26 119.9 . . ?
C22 C27 H27 119.9 . . ?
C26 C27 C22 120.26(8) . . ?
C26 C27 H27 119.9 . . ?
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
S1 P1 1.9552(3) . ?
P1 C1 1.8350(8) . ?
P1 C16 1.8152(7) . ?
P1 C22 1.8114(8) . ?
N1 C2 1.2767(10) . ?
N1 C4 1.4213(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.5151(10) . ?
C2 C3 1.5037(11) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.4116(10) . ?
C4 C9 1.4123(11) . ?
C5 C6 1.3993(11) . ?
C5 C10 1.5219(12) . ?
C6 H6 0.9500 . ?
C6 C7 1.3871(13) . ?
C7 H7 0.9500 . ?
C7 C8 1.3926(12) . ?
C8 H8 0.9500 . ?
C8 C9 1.3959(10) . ?
C9 C13 1.5191(11) . ?
C10 H10 1.0000 . ?
C10 C11 1.5346(14) . ?
C10 C12 1.5313(14) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.5343(13) . ?
C13 C15 1.5327(13) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.3947(10) . ?
C16 C21 1.3968(11) . ?
C17 H17 0.9500 . ?
C17 C18 1.3989(12) . ?
C18 H18 0.9500 . ?
C18 C19 1.3856(14) . ?
C19 H19 0.9500 . ?
C19 C20 1.3896(13) . ?
C20 H20 0.9500 . ?
C20 C21 1.3921(11) . ?
C21 H21 0.9500 . ?
C22 C23 1.3971(11) . ?
C22 C27 1.3961(11) . ?
C23 H23 0.9500 . ?
C23 C24 1.3923(12) . ?
C24 H24 0.9500 . ?
C24 C25 1.3853(15) . ?
C25 H25 0.9500 . ?
C25 C26 1.3836(16) . ?
C26 H26 0.9500 . ?
C26 C27 1.3925(13) . ?
C27 H27 0.9500 . ?
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
S1 P1 C1 C2 -54.70(6) . . . . ?
S1 P1 C16 C17 -11.80(7) . . . . ?
S1 P1 C16 C21 171.88(5) . . . . ?
S1 P1 C22 C23 153.31(6) . . . . ?
S1 P1 C22 C27 -28.43(7) . . . . ?
P1 C1 C2 N1 -84.38(8) . . . . ?
P1 C1 C2 C3 95.28(7) . . . . ?
P1 C16 C17 C18 -175.13(6) . . . . ?
P1 C16 C21 C20 174.64(6) . . . . ?
P1 C22 C23 C24 178.28(7) . . . . ?
P1 C22 C27 C26 -178.27(7) . . . . ?
N1 C4 C5 C6 -174.82(7) . . . . ?
N1 C4 C5 C10 2.76(11) . . . . ?
N1 C4 C9 C8 174.93(7) . . . . ?
N1 C4 C9 C13 -7.14(10) . . . . ?
C1 P1 C16 C17 110.36(7) . . . . ?
C1 P1 C16 C21 -65.97(7) . . . . ?
C1 P1 C22 C23 28.08(8) . . . . ?
C1 P1 C22 C27 -153.66(6) . . . . ?
C2 N1 C4 C5 -77.01(9) . . . . ?
C2 N1 C4 C9 109.46(8) . . . . ?
C4 N1 C2 C1 176.35(6) . . . . ?
C4 N1 C2 C3 -3.27(12) . . . . ?
C4 C5 C6 C7 0.54(12) . . . . ?
C4 C5 C10 C11 123.91(9) . . . . ?
C4 C5 C10 C12 -111.96(9) . . . . ?
C4 C9 C13 C14 -88.46(9) . . . . ?
C4 C9 C13 C15 147.10(8) . . . . ?
C5 C4 C9 C8 1.45(11) . . . . ?
C5 C4 C9 C13 179.39(7) . . . . ?
C5 C6 C7 C8 0.45(13) . . . . ?
C6 C5 C10 C11 -58.55(11) . . . . ?
C6 C5 C10 C12 65.58(11) . . . . ?
C6 C7 C8 C9 -0.51(13) . . . . ?
C7 C8 C9 C4 -0.42(12) . . . . ?
C7 C8 C9 C13 -178.32(8) . . . . ?
C8 C9 C13 C14 89.41(9) . . . . ?
C8 C9 C13 C15 -35.04(11) . . . . ?
C9 C4 C5 C6 -1.51(11) . . . . ?
C9 C4 C5 C10 176.07(7) . . . . ?
C10 C5 C6 C7 -177.11(8) . . . . ?
C16 P1 C1 C2 -177.33(5) . . . . ?
C16 P1 C22 C23 -81.58(7) . . . . ?
C16 P1 C22 C27 96.68(7) . . . . ?
C16 C17 C18 C19 0.09(13) . . . . ?
C17 C16 C21 C20 -1.71(12) . . . . ?
C17 C18 C19 C20 -0.87(13) . . . . ?
C18 C19 C20 C21 0.35(13) . . . . ?
C19 C20 C21 C16 0.94(13) . . . . ?
C21 C16 C17 C18 1.19(12) . . . . ?
C22 P1 C1 C2 70.60(6) . . . . ?
C22 P1 C16 C17 -136.55(6) . . . . ?
C22 P1 C16 C21 47.13(7) . . . . ?
C22 C23 C24 C25 -0.17(15) . . . . ?
C23 C22 C27 C26 0.05(13) . . . . ?
C23 C24 C25 C26 0.22(16) . . . . ?
C24 C25 C26 C27 -0.13(16) . . . . ?
C25 C26 C27 C22 -0.01(15) . . . . ?
C27 C22 C23 C24 0.04(13) . . . . ?
